REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1l8a_1_A DATA FIRST_RESID 56 DATA SEQUENCE ISNYINTIPV EEQPEYPGNL ELERRIRSAI RWNAIMTVLR ASKKDLELGG DATA SEQUENCE HMASFQSSAT IYDVCFNHFF RARNEQDGGD LVYFQGHISP GVYARAFLEG DATA SEQUENCE RLTQEQLDNF RQEVHGNGLS SYPHPKLMPE FWQFPTVSMG LGPIGAIYQA DATA SEQUENCE KFLKYLEHRG LKDTSKQTVY AFLGDGEMDE PESKGAITIA TREKLDNLVF DATA SEQUENCE VINCNLQRLD GPVTGNGKII NELEGIFEGA GWNVIKVMWG SRWDELLRKD DATA SEQUENCE TSGKLIQLMN ETVDGDYQTF KSKDGAYVRE HFFGKYPETA ALVADWTDEQ DATA SEQUENCE IWALNRGGHD PKKIYAAFKK AQETKGKATV ILAHTIKGYG MGDAAXXXXX DATA SEQUENCE XXXXXXXXMD GVRHIRDRFN VPVSDADIEK LPYITFPEGS EEHTYLHAQR DATA SEQUENCE QKLHGYLPSR QPNFTEKLEL PSLQDFGALL EEQSKEISTT IAFVRALNVM DATA SEQUENCE LKNKSIKDRL VPIIADEART FGMEGLFRQI GIYSPXXXXX XXXXXXXXXX DATA SEQUENCE XXEDEKGQIL QEGINELGAG CSWLAAATSY STNNLPMIPF YIYYSMFGFQ DATA SEQUENCE RIGDLCWAAG DQQARGFLIG GTSGRTTLNG EGLQHEDGHS HIQSLTIPNC DATA SEQUENCE ISYDPAYAYE VAVIMHDGLE RMYGEKQENV YYYITTLNEN YHMPAMPEGA DATA SEQUENCE EEGIRKGIYK LETIEGSKGK VQLLGSGSIL RHVREAAEIL AKDYGVGSDV DATA SEQUENCE YSVTSFTELA RDGQDCERWN MLHPLETPRV PYIAQVMNDA PAVASTDYMK DATA SEQUENCE LFAEQVRTYV PADDYRVLGT DGFGRSDSRE NLRHHFEVDA SYVVVAALGE DATA SEQUENCE LAKRGEIDKK VVADAIAKFN IDADKVNPRL A VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 56 I HA 0.000 nan 4.170 nan 0.000 0.288 56 I C 0.000 176.132 176.117 0.025 0.000 1.063 56 I CA 0.000 61.313 61.300 0.021 0.000 1.566 56 I CB 0.000 38.017 38.000 0.029 0.000 1.214 57 S N 3.968 119.682 115.700 0.024 0.000 2.719 57 S HA 0.540 5.009 4.470 -0.002 0.000 0.285 57 S C 0.035 174.671 174.600 0.059 0.000 1.137 57 S CA -0.865 57.352 58.200 0.029 0.000 1.012 57 S CB 0.963 64.168 63.200 0.009 0.000 1.134 57 S HN 0.539 nan 8.310 nan 0.000 0.544 58 N N 0.229 118.968 118.700 0.065 0.000 2.381 58 N HA 0.041 4.780 4.740 -0.002 0.000 0.241 58 N C -0.810 174.792 175.510 0.155 0.000 1.279 58 N CA 0.169 53.286 53.050 0.112 0.000 0.896 58 N CB -0.186 38.361 38.487 0.099 0.000 1.118 58 N HN 0.692 nan 8.380 nan 0.000 0.438 59 Y N 2.165 122.504 120.300 0.066 0.000 3.028 59 Y HA 0.207 4.756 4.550 -0.002 0.000 0.381 59 Y C 0.310 176.310 175.900 0.166 0.000 1.139 59 Y CA -0.188 57.949 58.100 0.062 0.000 2.013 59 Y CB -0.811 37.728 38.460 0.133 0.000 2.146 59 Y HN 0.311 nan 8.280 nan 0.000 0.412 60 I N -2.887 117.705 120.570 0.036 0.000 3.279 60 I HA 0.474 4.643 4.170 -0.002 0.000 0.315 60 I C -0.645 175.424 176.117 -0.079 0.000 1.187 60 I CA -1.602 59.763 61.300 0.108 0.000 0.953 60 I CB 1.757 39.878 38.000 0.202 0.000 1.279 60 I HN -0.049 nan 8.210 nan 0.000 0.465 61 N N 1.081 119.764 118.700 -0.028 0.000 2.353 61 N HA 0.037 4.776 4.740 -0.002 0.000 0.248 61 N C 0.483 175.962 175.510 -0.052 0.000 1.240 61 N CA 0.221 53.223 53.050 -0.080 0.000 0.862 61 N CB 0.673 39.159 38.487 -0.002 0.000 1.086 61 N HN 0.600 nan 8.380 nan 0.000 0.453 62 T N 1.422 115.925 114.554 -0.084 0.000 2.857 62 T HA 0.015 4.364 4.350 -0.002 0.000 0.266 62 T C 0.842 175.525 174.700 -0.029 0.000 1.048 62 T CA 0.788 62.851 62.100 -0.062 0.000 1.139 62 T CB 0.015 68.830 68.868 -0.089 0.000 0.874 62 T HN 0.382 nan 8.240 nan 0.000 0.455 63 I N 3.802 124.359 120.570 -0.021 0.000 2.297 63 I HA 0.261 4.430 4.170 -0.002 0.000 0.291 63 I C -2.175 173.963 176.117 0.036 0.000 1.033 63 I CA -2.504 58.800 61.300 0.007 0.000 1.253 63 I CB 1.334 39.339 38.000 0.008 0.000 1.396 63 I HN -0.008 nan 8.210 nan 0.000 0.476 64 P HA 0.067 nan 4.420 nan 0.000 0.274 64 P C 1.113 178.456 177.300 0.072 0.000 1.231 64 P CA -0.344 62.794 63.100 0.063 0.000 0.790 64 P CB 1.260 32.993 31.700 0.055 0.000 0.951 65 V N 1.089 121.056 119.914 0.088 0.000 2.370 65 V HA -0.279 3.840 4.120 -0.002 0.000 0.252 65 V C 2.186 178.326 176.094 0.078 0.000 1.068 65 V CA 2.166 64.521 62.300 0.091 0.000 1.061 65 V CB -1.772 30.110 31.823 0.099 0.000 0.656 65 V HN 0.576 nan 8.190 nan 0.000 0.455 66 E N 1.310 121.550 120.200 0.067 0.000 2.333 66 E HA -0.216 4.133 4.350 -0.002 0.000 0.198 66 E C 1.495 178.128 176.600 0.054 0.000 1.007 66 E CA 1.410 57.844 56.400 0.057 0.000 0.845 66 E CB -0.389 29.340 29.700 0.049 0.000 0.766 66 E HN 0.826 nan 8.360 nan 0.000 0.507 67 E N 0.634 120.868 120.200 0.056 0.000 2.538 67 E HA 0.050 4.399 4.350 -0.002 0.000 0.207 67 E C 0.231 176.872 176.600 0.068 0.000 1.002 67 E CA -0.227 56.205 56.400 0.053 0.000 0.952 67 E CB 0.458 30.182 29.700 0.040 0.000 1.031 67 E HN 0.182 nan 8.360 nan 0.000 0.476 68 Q N 2.977 122.827 119.800 0.084 0.000 2.314 68 Q HA 0.175 4.514 4.340 -0.002 0.000 0.257 68 Q C -2.196 173.883 176.000 0.131 0.000 0.975 68 Q CA -2.162 53.710 55.803 0.114 0.000 0.933 68 Q CB 0.725 29.535 28.738 0.120 0.000 1.195 68 Q HN -0.090 nan 8.270 nan 0.000 0.426 69 P HA 0.028 nan 4.420 nan 0.000 0.270 69 P C -0.624 176.772 177.300 0.160 0.000 1.223 69 P CA -0.076 63.128 63.100 0.174 0.000 0.785 69 P CB 0.651 32.498 31.700 0.244 0.000 0.923 70 E N 0.572 120.823 120.200 0.084 0.000 2.376 70 E HA 0.003 4.352 4.350 -0.002 0.000 0.266 70 E C -0.469 176.079 176.600 -0.087 0.000 1.009 70 E CA -0.087 56.331 56.400 0.030 0.000 0.902 70 E CB 0.072 29.775 29.700 0.005 0.000 0.972 70 E HN 0.370 nan 8.360 nan 0.000 0.439 71 Y N 5.809 125.970 120.300 -0.231 0.000 2.465 71 Y HA 0.044 4.593 4.550 -0.002 0.000 0.331 71 Y C -1.172 174.462 175.900 -0.444 0.000 1.102 71 Y CA -1.419 56.387 58.100 -0.490 0.000 1.358 71 Y CB 0.816 39.107 38.460 -0.282 0.000 1.213 71 Y HN 0.386 nan 8.280 nan 0.000 0.525 72 P HA 0.123 nan 4.420 nan 0.000 0.240 72 P C 0.289 177.335 177.300 -0.423 0.000 1.190 72 P CA 0.546 63.247 63.100 -0.665 0.000 0.781 72 P CB 0.445 31.741 31.700 -0.673 0.000 0.931 73 G N 0.423 108.892 108.800 -0.552 0.000 2.491 73 G HA2 0.203 4.162 3.960 -0.002 0.000 0.327 73 G HA3 0.203 4.162 3.960 -0.002 0.000 0.327 73 G C -0.660 174.430 174.900 0.317 0.000 1.189 73 G CA -0.468 44.751 45.100 0.198 0.000 0.956 73 G HN -0.009 nan 8.290 nan 0.000 0.491 74 N N 0.910 119.759 118.700 0.248 0.000 2.448 74 N HA 0.074 4.813 4.740 -0.002 0.000 0.250 74 N C 1.620 177.133 175.510 0.005 0.000 1.136 74 N CA -0.211 52.857 53.050 0.031 0.000 0.953 74 N CB 0.643 39.016 38.487 -0.190 0.000 1.251 74 N HN 0.401 nan 8.380 nan 0.000 0.502 75 L N 1.805 123.071 121.223 0.071 0.000 2.042 75 L HA -0.171 4.168 4.340 -0.002 0.000 0.210 75 L C 2.358 179.207 176.870 -0.035 0.000 1.076 75 L CA 1.279 56.122 54.840 0.006 0.000 0.749 75 L CB -0.217 41.807 42.059 -0.059 0.000 0.893 75 L HN 0.605 nan 8.230 nan 0.000 0.432 76 E N 0.488 120.657 120.200 -0.051 0.000 2.072 76 E HA -0.248 4.101 4.350 -0.002 0.000 0.191 76 E C 2.228 178.770 176.600 -0.096 0.000 0.985 76 E CA 1.241 57.608 56.400 -0.054 0.000 0.801 76 E CB -0.052 29.620 29.700 -0.047 0.000 0.750 76 E HN 0.315 nan 8.360 nan 0.000 0.452 77 L N 1.711 122.822 121.223 -0.186 0.000 2.093 77 L HA -0.092 4.247 4.340 -0.002 0.000 0.208 77 L C 2.009 178.701 176.870 -0.297 0.000 1.085 77 L CA 1.752 56.416 54.840 -0.293 0.000 0.755 77 L CB -0.363 41.402 42.059 -0.491 0.000 0.904 77 L HN 0.094 nan 8.230 nan 0.000 0.435 78 E N -1.024 119.021 120.200 -0.259 0.000 2.106 78 E HA -0.196 4.153 4.350 -0.002 0.000 0.192 78 E C 2.203 178.808 176.600 0.008 0.000 0.984 78 E CA 0.514 56.858 56.400 -0.092 0.000 0.806 78 E CB -0.138 29.594 29.700 0.052 0.000 0.750 78 E HN 0.298 nan 8.360 nan 0.000 0.458 79 R N 1.159 121.667 120.500 0.014 0.000 2.115 79 R HA -0.065 4.274 4.340 -0.002 0.000 0.230 79 R C 2.052 178.404 176.300 0.087 0.000 1.111 79 R CA 1.013 57.157 56.100 0.074 0.000 0.976 79 R CB -0.026 30.318 30.300 0.074 0.000 0.870 79 R HN 0.118 nan 8.270 nan 0.000 0.445 80 R N -0.124 120.393 120.500 0.029 0.000 2.081 80 R HA -0.063 4.276 4.340 -0.002 0.000 0.235 80 R C 2.385 178.760 176.300 0.125 0.000 1.131 80 R CA 1.446 57.577 56.100 0.051 0.000 0.960 80 R CB -0.275 29.997 30.300 -0.046 0.000 0.856 80 R HN 0.231 nan 8.270 nan 0.000 0.436 81 I N -0.030 120.562 120.570 0.038 0.000 2.233 81 I HA -0.241 3.928 4.170 -0.002 0.000 0.243 81 I C 2.721 178.980 176.117 0.237 0.000 1.093 81 I CA 1.036 62.423 61.300 0.146 0.000 1.380 81 I CB -0.232 37.788 38.000 0.035 0.000 1.067 81 I HN 0.099 nan 8.210 nan 0.000 0.413 82 R N 0.640 121.240 120.500 0.165 0.000 2.096 82 R HA -0.154 4.185 4.340 -0.002 0.000 0.235 82 R C 2.356 178.746 176.300 0.150 0.000 1.127 82 R CA 1.782 57.980 56.100 0.162 0.000 0.968 82 R CB -0.092 30.292 30.300 0.140 0.000 0.861 82 R HN 0.188 nan 8.270 nan 0.000 0.440 83 S N 0.106 115.904 115.700 0.163 0.000 2.383 83 S HA -0.090 4.379 4.470 -0.002 0.000 0.227 83 S C 1.894 176.612 174.600 0.196 0.000 1.026 83 S CA 1.052 59.339 58.200 0.146 0.000 0.981 83 S CB -0.112 63.218 63.200 0.216 0.000 0.818 83 S HN 0.574 nan 8.310 nan 0.000 0.472 84 A N 1.374 124.348 122.820 0.256 0.000 1.902 84 A HA -0.032 4.287 4.320 -0.002 0.000 0.217 84 A C 2.035 179.773 177.584 0.255 0.000 1.181 84 A CA 1.138 53.321 52.037 0.243 0.000 0.623 84 A CB -0.663 18.471 19.000 0.223 0.000 0.818 84 A HN 0.492 nan 8.150 nan 0.000 0.443 85 I N -0.985 119.729 120.570 0.240 0.000 2.226 85 I HA -0.262 3.907 4.170 -0.002 0.000 0.245 85 I C 2.790 179.057 176.117 0.249 0.000 1.100 85 I CA 1.262 62.693 61.300 0.218 0.000 1.374 85 I CB -0.329 37.804 38.000 0.221 0.000 1.057 85 I HN 0.293 nan 8.210 nan 0.000 0.413 86 R N -0.010 120.630 120.500 0.234 0.000 2.073 86 R HA -0.227 4.112 4.340 -0.002 0.000 0.234 86 R C 2.262 178.671 176.300 0.182 0.000 1.134 86 R CA 1.957 58.165 56.100 0.181 0.000 0.952 86 R CB -0.566 29.647 30.300 -0.145 0.000 0.850 86 R HN 0.564 nan 8.270 nan 0.000 0.433 87 W N 2.227 123.543 121.300 0.026 0.000 2.354 87 W HA -0.207 4.452 4.660 -0.002 0.000 0.315 87 W C 1.223 177.770 176.519 0.047 0.000 1.206 87 W CA 1.412 58.782 57.345 0.041 0.000 1.290 87 W CB -0.341 29.150 29.460 0.051 0.000 1.152 87 W HN 0.107 nan 8.180 nan 0.000 0.489 88 N N 0.924 119.738 118.700 0.191 0.000 2.149 88 N HA -0.161 4.578 4.740 -0.002 0.000 0.188 88 N C 1.878 177.341 175.510 -0.078 0.000 1.019 88 N CA 2.248 55.340 53.050 0.071 0.000 0.857 88 N CB -1.073 37.481 38.487 0.112 0.000 0.997 88 N HN 0.209 nan 8.380 nan 0.000 0.426 89 A N 0.901 123.679 122.820 -0.069 0.000 1.902 89 A HA -0.060 4.259 4.320 -0.002 0.000 0.217 89 A C 2.336 179.816 177.584 -0.174 0.000 1.181 89 A CA 0.937 52.879 52.037 -0.158 0.000 0.623 89 A CB -0.629 18.293 19.000 -0.130 0.000 0.818 89 A HN 0.224 nan 8.150 nan 0.000 0.443 90 I N -0.705 119.778 120.570 -0.144 0.000 2.315 90 I HA -0.241 3.928 4.170 -0.002 0.000 0.248 90 I C 2.545 178.475 176.117 -0.310 0.000 1.117 90 I CA 0.918 62.103 61.300 -0.193 0.000 1.404 90 I CB -0.201 37.684 38.000 -0.191 0.000 1.071 90 I HN 0.259 nan 8.210 nan 0.000 0.419 91 M N -0.094 119.250 119.600 -0.428 0.000 2.117 91 M HA -0.172 4.307 4.480 -0.002 0.000 0.262 91 M C 2.652 178.811 176.300 -0.236 0.000 1.065 91 M CA 2.300 57.332 55.300 -0.447 0.000 1.114 91 M CB -1.720 30.546 32.600 -0.557 0.000 1.361 91 M HN 0.374 nan 8.290 nan 0.000 0.408 92 T N -0.667 113.826 114.554 -0.102 0.000 2.867 92 T HA -0.042 4.307 4.350 -0.002 0.000 0.268 92 T C 1.859 176.412 174.700 -0.245 0.000 1.057 92 T CA 1.357 63.386 62.100 -0.119 0.000 1.136 92 T CB -0.355 68.337 68.868 -0.294 0.000 0.874 92 T HN 0.127 nan 8.240 nan 0.000 0.466 93 V N 1.329 121.057 119.914 -0.310 0.000 2.453 93 V HA 0.014 4.133 4.120 -0.002 0.000 0.247 93 V C 2.754 178.812 176.094 -0.060 0.000 1.048 93 V CA 0.946 63.143 62.300 -0.172 0.000 1.049 93 V CB -0.541 31.203 31.823 -0.132 0.000 0.672 93 V HN 0.407 nan 8.190 nan 0.000 0.457 94 L N -0.148 121.005 121.223 -0.117 0.000 2.093 94 L HA -0.055 4.284 4.340 -0.002 0.000 0.208 94 L C 2.619 179.436 176.870 -0.088 0.000 1.085 94 L CA 1.785 56.562 54.840 -0.104 0.000 0.755 94 L CB -1.205 40.756 42.059 -0.163 0.000 0.904 94 L HN 0.328 nan 8.230 nan 0.000 0.435 95 R N -0.622 119.812 120.500 -0.110 0.000 2.092 95 R HA -0.100 4.239 4.340 -0.002 0.000 0.231 95 R C 2.230 178.518 176.300 -0.019 0.000 1.119 95 R CA 1.267 57.315 56.100 -0.087 0.000 0.970 95 R CB -0.263 29.969 30.300 -0.112 0.000 0.864 95 R HN 0.319 nan 8.270 nan 0.000 0.440 96 A N 1.131 123.974 122.820 0.037 0.000 1.902 96 A HA -0.187 4.132 4.320 -0.002 0.000 0.217 96 A C 2.233 179.843 177.584 0.043 0.000 1.181 96 A CA 1.927 54.019 52.037 0.091 0.000 0.623 96 A CB -0.560 18.600 19.000 0.266 0.000 0.818 96 A HN 0.432 nan 8.150 nan 0.000 0.443 97 S N -0.477 115.241 115.700 0.029 0.000 2.423 97 S HA -0.131 4.338 4.470 -0.002 0.000 0.231 97 S C 1.857 176.453 174.600 -0.007 0.000 1.014 97 S CA 1.419 59.624 58.200 0.009 0.000 0.965 97 S CB -0.348 62.854 63.200 0.003 0.000 0.785 97 S HN 0.539 nan 8.310 nan 0.000 0.495 98 K N 1.123 121.512 120.400 -0.018 0.000 2.147 98 K HA -0.029 4.289 4.320 -0.002 0.000 0.205 98 K C 2.007 178.596 176.600 -0.019 0.000 1.049 98 K CA 1.253 57.526 56.287 -0.024 0.000 0.936 98 K CB -0.126 32.351 32.500 -0.038 0.000 0.722 98 K HN 0.464 nan 8.250 nan 0.000 0.446 99 K N 0.505 120.897 120.400 -0.014 0.000 2.362 99 K HA -0.133 4.186 4.320 -0.002 0.000 0.200 99 K C 0.223 176.815 176.600 -0.013 0.000 1.046 99 K CA 0.776 57.054 56.287 -0.014 0.000 0.952 99 K CB -0.073 32.420 32.500 -0.012 0.000 0.753 99 K HN 0.075 nan 8.250 nan 0.000 0.466 100 D N 0.252 120.645 120.400 -0.011 0.000 2.697 100 D HA -0.177 4.462 4.640 -0.002 0.000 0.238 100 D C -0.615 175.679 176.300 -0.010 0.000 1.152 100 D CA 0.541 54.535 54.000 -0.010 0.000 0.666 100 D CB -1.012 39.782 40.800 -0.010 0.000 1.037 100 D HN 0.220 nan 8.370 nan 0.000 0.423 101 L N 0.449 121.665 121.223 -0.012 0.000 3.168 101 L HA 0.237 4.576 4.340 -0.002 0.000 0.277 101 L C 0.884 177.744 176.870 -0.016 0.000 1.245 101 L CA -0.347 54.484 54.840 -0.014 0.000 1.035 101 L CB 0.202 42.252 42.059 -0.016 0.000 1.399 101 L HN 0.124 nan 8.230 nan 0.000 0.580 102 E N 0.573 120.765 120.200 -0.014 0.000 2.360 102 E HA -0.246 4.103 4.350 -0.002 0.000 0.238 102 E C 1.084 177.668 176.600 -0.026 0.000 1.186 102 E CA 0.150 56.541 56.400 -0.015 0.000 0.719 102 E CB -0.998 28.695 29.700 -0.011 0.000 1.236 102 E HN 0.574 nan 8.360 nan 0.000 0.386 103 L N -0.826 120.377 121.223 -0.032 0.000 2.109 103 L HA -0.018 4.321 4.340 -0.002 0.000 0.207 103 L C 1.554 178.376 176.870 -0.080 0.000 1.086 103 L CA 1.130 55.932 54.840 -0.064 0.000 0.760 103 L CB -0.543 41.478 42.059 -0.063 0.000 0.910 103 L HN 0.543 nan 8.230 nan 0.000 0.437 104 G N -0.544 108.231 108.800 -0.042 0.000 2.681 104 G HA2 0.167 4.126 3.960 -0.002 0.000 0.220 104 G HA3 0.167 4.126 3.960 -0.002 0.000 0.220 104 G C 0.032 174.925 174.900 -0.013 0.000 1.353 104 G CA -0.390 44.675 45.100 -0.059 0.000 0.872 104 G HN 0.902 nan 8.290 nan 0.000 0.557 105 G N -1.632 107.104 108.800 -0.107 0.000 2.627 105 G HA2 0.519 4.478 3.960 -0.002 0.000 0.680 105 G HA3 0.519 4.478 3.960 -0.002 0.000 0.680 105 G C -0.807 174.039 174.900 -0.090 0.000 1.341 105 G CA 0.309 45.465 45.100 0.093 0.000 0.835 105 G HN 1.547 nan 8.290 nan 0.000 0.643 106 H N 1.460 120.693 119.070 0.271 0.000 2.616 106 H HA 0.716 5.271 4.556 -0.002 0.000 0.353 106 H C 0.892 176.336 175.328 0.194 0.000 1.170 106 H CA -0.696 55.493 56.048 0.235 0.000 1.212 106 H CB 2.001 31.953 29.762 0.316 0.000 1.653 106 H HN 0.488 nan 8.280 nan 0.000 0.537 107 M N -0.080 119.703 119.600 0.306 0.000 2.227 107 M HA 0.151 4.630 4.480 -0.002 0.000 0.226 107 M C 2.225 178.691 176.300 0.276 0.000 1.423 107 M CA 0.531 55.979 55.300 0.248 0.000 1.055 107 M CB 0.357 33.050 32.600 0.155 0.000 1.572 107 M HN 0.632 nan 8.290 nan 0.000 0.567 108 A N 0.313 123.288 122.820 0.258 0.000 1.892 108 A HA -0.205 4.114 4.320 -0.002 0.000 0.218 108 A C 2.199 179.938 177.584 0.257 0.000 1.188 108 A CA 2.631 54.812 52.037 0.240 0.000 0.631 108 A CB -1.006 18.122 19.000 0.214 0.000 0.822 108 A HN 0.444 nan 8.150 nan 0.000 0.447 109 S N -1.689 114.188 115.700 0.295 0.000 2.348 109 S HA -0.160 4.309 4.470 -0.002 0.000 0.221 109 S C 1.757 176.512 174.600 0.259 0.000 1.033 109 S CA 1.625 59.987 58.200 0.271 0.000 1.010 109 S CB -0.511 62.875 63.200 0.310 0.000 0.891 109 S HN 0.607 nan 8.310 nan 0.000 0.442 110 F N 2.390 122.428 119.950 0.148 0.000 2.202 110 F HA -0.044 4.481 4.527 -0.002 0.000 0.301 110 F C 2.349 178.252 175.800 0.170 0.000 1.082 110 F CA 1.454 59.532 58.000 0.130 0.000 1.313 110 F CB -0.518 38.525 39.000 0.072 0.000 1.024 110 F HN 0.219 nan 8.300 nan 0.000 0.495 111 Q N 0.086 119.929 119.800 0.072 0.000 2.170 111 Q HA -0.147 4.192 4.340 -0.002 0.000 0.203 111 Q C 2.619 178.707 176.000 0.146 0.000 0.976 111 Q CA 1.683 57.520 55.803 0.056 0.000 0.858 111 Q CB -0.956 27.915 28.738 0.221 0.000 0.907 111 Q HN 0.574 nan 8.270 nan 0.000 0.433 112 S N -0.595 115.200 115.700 0.158 0.000 2.461 112 S HA -0.026 4.443 4.470 -0.002 0.000 0.228 112 S C 1.771 176.344 174.600 -0.044 0.000 1.005 112 S CA 0.980 59.271 58.200 0.152 0.000 0.942 112 S CB -0.008 63.282 63.200 0.149 0.000 0.776 112 S HN 0.301 nan 8.310 nan 0.000 0.514 113 S N -0.043 115.640 115.700 -0.027 0.000 2.559 113 S HA 0.607 5.076 4.470 -0.002 0.000 0.226 113 S C 1.753 176.373 174.600 0.033 0.000 1.000 113 S CA 0.161 58.371 58.200 0.017 0.000 0.948 113 S CB 0.089 63.424 63.200 0.225 0.000 0.870 113 S HN 0.610 nan 8.310 nan 0.000 0.497 114 A N 2.589 125.228 122.820 -0.301 0.000 1.892 114 A HA -0.104 4.215 4.320 -0.002 0.000 0.218 114 A C 2.288 179.879 177.584 0.013 0.000 1.188 114 A CA 2.460 54.248 52.037 -0.415 0.000 0.631 114 A CB -1.793 16.727 19.000 -0.799 0.000 0.822 114 A HN 0.565 nan 8.150 nan 0.000 0.447 115 T N 0.109 114.660 114.554 -0.005 0.000 2.867 115 T HA -0.041 4.308 4.350 -0.002 0.000 0.268 115 T C 1.749 176.487 174.700 0.064 0.000 1.057 115 T CA 1.341 63.476 62.100 0.057 0.000 1.136 115 T CB -0.389 68.502 68.868 0.039 0.000 0.874 115 T HN 0.450 nan 8.240 nan 0.000 0.466 116 I N -0.251 120.329 120.570 0.017 0.000 2.179 116 I HA -0.164 4.005 4.170 -0.002 0.000 0.242 116 I C 2.119 178.183 176.117 -0.089 0.000 1.088 116 I CA 1.562 62.854 61.300 -0.014 0.000 1.357 116 I CB -0.370 37.620 38.000 -0.017 0.000 1.051 116 I HN 0.229 nan 8.210 nan 0.000 0.409 117 Y N 0.574 120.920 120.300 0.076 0.000 2.242 117 Y HA -0.282 4.267 4.550 -0.002 0.000 0.291 117 Y C 2.347 178.342 175.900 0.159 0.000 1.137 117 Y CA 1.645 59.793 58.100 0.080 0.000 1.181 117 Y CB -0.371 38.298 38.460 0.348 0.000 0.989 117 Y HN 0.182 nan 8.280 nan 0.000 0.527 118 D N -0.275 120.337 120.400 0.353 0.000 2.104 118 D HA -0.183 4.456 4.640 -0.002 0.000 0.194 118 D C 2.166 178.587 176.300 0.201 0.000 0.994 118 D CA 1.486 55.667 54.000 0.302 0.000 0.830 118 D CB -0.227 40.709 40.800 0.227 0.000 0.959 118 D HN 0.067 nan 8.370 nan 0.000 0.452 119 V N -0.215 119.792 119.914 0.155 0.000 2.332 119 V HA -0.309 3.810 4.120 -0.002 0.000 0.248 119 V C 2.751 178.885 176.094 0.066 0.000 1.055 119 V CA 1.591 64.038 62.300 0.245 0.000 1.038 119 V CB -0.500 31.501 31.823 0.296 0.000 0.651 119 V HN 0.447 nan 8.190 nan 0.000 0.450 120 C N -0.821 118.263 119.300 -0.361 0.000 2.432 120 C HA -0.131 4.328 4.460 -0.002 0.000 0.277 120 C C 2.507 177.028 174.990 -0.781 0.000 1.249 120 C CA 0.856 59.332 59.018 -0.905 0.000 1.725 120 C CB -1.235 25.263 27.740 -2.069 0.000 2.028 120 C HN 0.556 nan 8.230 nan 0.000 0.477 121 F N 1.336 121.041 119.950 -0.407 0.000 2.234 121 F HA -0.111 4.416 4.527 -0.001 0.000 0.299 121 F C 2.378 178.098 175.800 -0.133 0.000 1.087 121 F CA 1.277 59.232 58.000 -0.074 0.000 1.340 121 F CB -0.321 38.737 39.000 0.096 0.000 1.031 121 F HN 0.295 nan 8.300 nan 0.000 0.500 122 N N -1.078 117.590 118.700 -0.054 0.000 2.333 122 N HA -0.061 4.678 4.740 -0.002 0.000 0.178 122 N C 0.833 175.926 175.510 -0.695 0.000 1.018 122 N CA 1.226 54.045 53.050 -0.384 0.000 0.882 122 N CB -0.201 37.983 38.487 -0.504 0.000 0.984 122 N HN 0.422 nan 8.380 nan 0.000 0.434 123 H N -3.100 115.879 119.070 -0.152 0.000 3.535 123 H HA 0.297 4.852 4.556 -0.002 0.000 0.260 123 H C 0.338 175.259 175.328 -0.677 0.000 1.173 123 H CA -0.129 55.679 56.048 -0.401 0.000 1.168 123 H CB 0.558 30.042 29.762 -0.463 0.000 1.568 123 H HN 0.029 nan 8.280 nan 0.000 0.602 124 F N -0.843 119.059 119.950 -0.080 0.000 2.421 124 F HA 0.250 4.776 4.527 -0.002 0.000 0.270 124 F C 0.273 176.125 175.800 0.086 0.000 0.894 124 F CA -0.463 57.511 58.000 -0.043 0.000 1.128 124 F CB 0.245 39.149 39.000 -0.160 0.000 1.011 124 F HN -0.128 nan 8.300 nan 0.000 0.788 125 F N 3.937 123.931 119.950 0.072 0.000 2.539 125 F HA 0.001 4.527 4.527 -0.002 0.000 0.393 125 F C 0.982 176.822 175.800 0.067 0.000 1.032 125 F CA -0.174 57.833 58.000 0.011 0.000 1.120 125 F CB 0.073 38.941 39.000 -0.220 0.000 1.014 125 F HN -0.064 nan 8.300 nan 0.000 0.546 126 R N 4.277 124.974 120.500 0.329 0.000 2.221 126 R HA 0.635 4.974 4.340 -0.002 0.000 0.327 126 R C -0.634 175.797 176.300 0.218 0.000 1.033 126 R CA -0.598 55.653 56.100 0.251 0.000 0.887 126 R CB 1.072 31.540 30.300 0.280 0.000 1.057 126 R HN 0.633 nan 8.270 nan 0.000 0.455 127 A N 4.122 127.062 122.820 0.200 0.000 2.287 127 A HA 0.249 4.568 4.320 -0.002 0.000 0.273 127 A C -0.072 177.586 177.584 0.124 0.000 1.091 127 A CA -0.700 51.425 52.037 0.145 0.000 0.817 127 A CB 0.387 19.450 19.000 0.104 0.000 1.069 127 A HN 0.950 nan 8.150 nan 0.000 0.492 128 R N 1.203 121.749 120.500 0.076 0.000 2.583 128 R HA 0.034 4.373 4.340 -0.002 0.000 0.274 128 R C -0.177 176.131 176.300 0.014 0.000 0.998 128 R CA 0.749 56.874 56.100 0.041 0.000 1.081 128 R CB 0.010 30.329 30.300 0.032 0.000 0.940 128 R HN 0.975 nan 8.270 nan 0.000 0.413 129 N N 1.985 120.657 118.700 -0.047 0.000 3.102 129 N HA -0.024 4.715 4.740 -0.002 0.000 0.299 129 N C -0.033 175.428 175.510 -0.081 0.000 1.482 129 N CA -0.818 52.162 53.050 -0.115 0.000 0.785 129 N CB 0.626 38.884 38.487 -0.382 0.000 1.680 129 N HN 0.723 nan 8.380 nan 0.000 0.594 130 E N -0.141 120.007 120.200 -0.087 0.000 2.268 130 E HA -0.206 4.143 4.350 -0.002 0.000 0.195 130 E C 0.597 177.170 176.600 -0.045 0.000 0.995 130 E CA 1.520 57.892 56.400 -0.045 0.000 0.836 130 E CB 0.128 29.807 29.700 -0.034 0.000 0.763 130 E HN 0.516 nan 8.360 nan 0.000 0.491 131 Q N 0.761 120.514 119.800 -0.079 0.000 2.259 131 Q HA 0.094 4.433 4.340 -0.002 0.000 0.201 131 Q C -0.116 175.861 176.000 -0.038 0.000 0.938 131 Q CA 1.310 57.079 55.803 -0.057 0.000 0.872 131 Q CB 0.427 29.122 28.738 -0.073 0.000 0.971 131 Q HN 0.428 nan 8.270 nan 0.000 0.494 132 D N -3.375 116.999 120.400 -0.043 0.000 2.677 132 D HA 0.318 4.957 4.640 -0.002 0.000 0.298 132 D C 0.263 176.567 176.300 0.006 0.000 1.250 132 D CA -0.579 53.416 54.000 -0.009 0.000 0.888 132 D CB 0.103 40.902 40.800 -0.002 0.000 1.397 132 D HN -0.070 nan 8.370 nan 0.000 0.461 133 G N -1.233 107.588 108.800 0.036 0.000 2.882 133 G HA2 0.438 4.397 3.960 -0.002 0.000 0.206 133 G HA3 0.438 4.397 3.960 -0.002 0.000 0.206 133 G C 0.985 175.925 174.900 0.067 0.000 1.155 133 G CA 0.427 45.558 45.100 0.052 0.000 0.800 133 G HN 1.120 nan 8.290 nan 0.000 0.524 134 G N 0.024 108.863 108.800 0.065 0.000 2.693 134 G HA2 -0.216 3.743 3.960 -0.002 0.000 0.226 134 G HA3 -0.216 3.743 3.960 -0.002 0.000 0.226 134 G C -0.726 174.248 174.900 0.122 0.000 1.354 134 G CA -0.294 44.867 45.100 0.102 0.000 0.873 134 G HN 0.248 nan 8.290 nan 0.000 0.562 135 D N 0.435 120.926 120.400 0.152 0.000 2.345 135 D HA 0.415 5.054 4.640 -0.002 0.000 0.247 135 D C 0.754 177.139 176.300 0.142 0.000 1.108 135 D CA 0.149 54.252 54.000 0.170 0.000 0.894 135 D CB 0.858 41.840 40.800 0.304 0.000 1.203 135 D HN 0.458 nan 8.370 nan 0.000 0.430 136 L N 2.198 123.516 121.223 0.160 0.000 2.270 136 L HA 0.259 4.598 4.340 -0.002 0.000 0.286 136 L C -0.347 176.632 176.870 0.181 0.000 1.059 136 L CA -0.796 54.172 54.840 0.215 0.000 0.839 136 L CB 0.762 42.909 42.059 0.146 0.000 1.221 136 L HN -0.055 nan 8.230 nan 0.000 0.431 137 V N 3.227 123.201 119.914 0.099 0.000 2.364 137 V HA 0.158 4.277 4.120 -0.002 0.000 0.272 137 V C -0.396 175.715 176.094 0.027 0.000 1.036 137 V CA -0.425 61.810 62.300 -0.109 0.000 0.880 137 V CB 0.770 31.997 31.823 -0.993 0.000 0.991 137 V HN 0.397 nan 8.190 nan 0.000 0.460 138 Y N 4.868 125.212 120.300 0.074 0.000 2.714 138 Y HA 0.421 4.970 4.550 -0.002 0.000 0.333 138 Y C 0.344 176.385 175.900 0.234 0.000 1.220 138 Y CA -0.993 57.222 58.100 0.192 0.000 1.513 138 Y CB -0.286 38.215 38.460 0.068 0.000 1.435 138 Y HN 0.510 nan 8.280 nan 0.000 0.489 139 F N 1.190 121.341 119.950 0.335 0.000 2.578 139 F HA -0.018 4.508 4.527 -0.002 0.000 0.376 139 F C 1.106 177.022 175.800 0.193 0.000 1.085 139 F CA 0.010 58.156 58.000 0.243 0.000 1.260 139 F CB 0.448 39.537 39.000 0.149 0.000 1.095 139 F HN 0.341 nan 8.300 nan 0.000 0.573 140 Q N 2.779 122.829 119.800 0.417 0.000 2.263 140 Q HA 0.033 4.372 4.340 -0.002 0.000 0.289 140 Q C 1.386 177.419 176.000 0.056 0.000 1.061 140 Q CA 0.339 56.269 55.803 0.211 0.000 0.927 140 Q CB 1.047 29.890 28.738 0.174 0.000 1.154 140 Q HN 0.974 nan 8.270 nan 0.000 0.378 141 G N 3.829 112.635 108.800 0.010 0.000 2.529 141 G HA2 -0.329 3.630 3.960 -0.002 0.000 0.219 141 G HA3 -0.329 3.630 3.960 -0.002 0.000 0.219 141 G C 0.911 175.852 174.900 0.068 0.000 1.177 141 G CA 1.217 46.279 45.100 -0.063 0.000 0.773 141 G HN 0.977 nan 8.290 nan 0.000 0.573 142 H N 0.571 119.631 119.070 -0.016 0.000 2.553 142 H HA 0.144 4.699 4.556 -0.002 0.000 0.269 142 H C 1.704 177.130 175.328 0.163 0.000 1.011 142 H CA 0.681 56.809 56.048 0.134 0.000 1.150 142 H CB -0.393 29.202 29.762 -0.278 0.000 1.339 142 H HN 0.563 nan 8.280 nan 0.000 0.604 143 I N -0.958 119.581 120.570 -0.051 0.000 3.904 143 I HA 0.164 4.333 4.170 -0.002 0.000 0.333 143 I C 1.853 177.835 176.117 -0.225 0.000 1.361 143 I CA -0.082 61.199 61.300 -0.032 0.000 1.116 143 I CB 0.110 38.163 38.000 0.088 0.000 1.028 143 I HN 0.054 nan 8.210 nan 0.000 0.398 144 S N 1.496 117.111 115.700 -0.141 0.000 2.387 144 S HA -0.054 4.415 4.470 -0.002 0.000 0.230 144 S C -0.344 173.976 174.600 -0.468 0.000 1.035 144 S CA 1.194 59.221 58.200 -0.289 0.000 1.014 144 S CB -2.248 60.817 63.200 -0.225 0.000 0.836 144 S HN 0.371 nan 8.310 nan 0.000 0.466 145 P HA 0.023 nan 4.420 nan 0.000 0.219 145 P C 1.762 178.755 177.300 -0.512 0.000 1.146 145 P CA 1.619 64.526 63.100 -0.323 0.000 0.808 145 P CB -0.696 30.799 31.700 -0.342 0.000 0.779 146 G N -0.562 107.661 108.800 -0.963 0.000 2.403 146 G HA2 -0.158 3.801 3.960 -0.002 0.000 0.216 146 G HA3 -0.158 3.801 3.960 -0.002 0.000 0.216 146 G C 1.572 176.001 174.900 -0.785 0.000 1.154 146 G CA 0.367 44.510 45.100 -1.595 0.000 0.784 146 G HN 0.152 nan 8.290 nan 0.000 0.538 147 V N -0.098 119.439 119.914 -0.629 0.000 2.427 147 V HA -0.164 3.955 4.120 -0.002 0.000 0.248 147 V C 2.339 178.298 176.094 -0.225 0.000 1.051 147 V CA 1.322 63.365 62.300 -0.429 0.000 1.048 147 V CB -0.736 30.818 31.823 -0.448 0.000 0.666 147 V HN 0.518 nan 8.190 nan 0.000 0.456 148 Y N 0.237 120.428 120.300 -0.181 0.000 2.200 148 Y HA -0.162 4.387 4.550 -0.002 0.000 0.290 148 Y C 2.619 178.407 175.900 -0.186 0.000 1.137 148 Y CA 0.709 58.692 58.100 -0.195 0.000 1.163 148 Y CB -0.385 37.947 38.460 -0.213 0.000 0.988 148 Y HN 0.240 nan 8.280 nan 0.000 0.518 149 A N 0.797 123.574 122.820 -0.072 0.000 1.908 149 A HA -0.281 4.038 4.320 -0.002 0.000 0.218 149 A C 2.138 179.741 177.584 0.032 0.000 1.181 149 A CA 2.150 54.153 52.037 -0.056 0.000 0.627 149 A CB -0.771 18.171 19.000 -0.097 0.000 0.818 149 A HN 0.482 nan 8.150 nan 0.000 0.445 150 R N -0.367 120.093 120.500 -0.067 0.000 2.066 150 R HA 0.009 4.348 4.340 -0.002 0.000 0.232 150 R C 2.236 178.483 176.300 -0.089 0.000 1.131 150 R CA 1.604 57.639 56.100 -0.109 0.000 0.955 150 R CB -0.545 29.571 30.300 -0.308 0.000 0.851 150 R HN 0.355 nan 8.270 nan 0.000 0.432 151 A N 0.491 123.281 122.820 -0.050 0.000 1.940 151 A HA -0.184 4.135 4.320 -0.002 0.000 0.219 151 A C 2.039 179.616 177.584 -0.012 0.000 1.176 151 A CA 1.419 53.458 52.037 0.003 0.000 0.631 151 A CB -0.868 18.232 19.000 0.168 0.000 0.814 151 A HN 0.597 nan 8.150 nan 0.000 0.446 152 F N 0.099 119.971 119.950 -0.129 0.000 2.102 152 F HA -0.129 4.397 4.527 -0.002 0.000 0.298 152 F C 1.788 177.523 175.800 -0.109 0.000 1.105 152 F CA 1.456 59.362 58.000 -0.157 0.000 1.239 152 F CB -0.279 38.581 39.000 -0.234 0.000 0.991 152 F HN 0.142 nan 8.300 nan 0.000 0.474 153 L N 1.017 122.150 121.223 -0.150 0.000 2.079 153 L HA -0.194 4.145 4.340 -0.002 0.000 0.210 153 L C 2.151 178.909 176.870 -0.186 0.000 1.081 153 L CA 1.773 56.496 54.840 -0.196 0.000 0.752 153 L CB -1.388 40.683 42.059 0.020 0.000 0.896 153 L HN 0.304 nan 8.230 nan 0.000 0.433 154 E N -1.055 119.039 120.200 -0.177 0.000 2.516 154 E HA 0.053 4.402 4.350 -0.002 0.000 0.199 154 E C 1.249 177.769 176.600 -0.133 0.000 1.069 154 E CA 0.502 56.793 56.400 -0.181 0.000 0.876 154 E CB -0.151 29.404 29.700 -0.240 0.000 0.843 154 E HN 0.580 nan 8.360 nan 0.000 0.530 155 G N 1.613 110.283 108.800 -0.216 0.000 2.143 155 G HA2 -0.345 3.614 3.960 -0.002 0.000 0.248 155 G HA3 -0.345 3.614 3.960 -0.002 0.000 0.248 155 G C 0.813 175.601 174.900 -0.186 0.000 0.991 155 G CA 0.417 45.386 45.100 -0.218 0.000 0.689 155 G HN 0.258 nan 8.290 nan 0.000 0.522 156 R N -1.063 119.334 120.500 -0.171 0.000 2.254 156 R HA 0.368 4.707 4.340 -0.002 0.000 0.195 156 R C 0.899 177.158 176.300 -0.068 0.000 0.957 156 R CA 0.490 56.523 56.100 -0.111 0.000 1.024 156 R CB 0.356 30.612 30.300 -0.074 0.000 0.952 156 R HN 0.436 nan 8.270 nan 0.000 0.484 157 L N 0.591 121.776 121.223 -0.063 0.000 2.370 157 L HA 0.327 4.665 4.340 -0.002 0.000 0.266 157 L C 0.230 177.129 176.870 0.047 0.000 1.002 157 L CA -0.913 53.892 54.840 -0.059 0.000 0.818 157 L CB 2.267 44.259 42.059 -0.111 0.000 1.325 157 L HN -0.007 nan 8.230 nan 0.000 0.418 158 T N -2.496 112.066 114.554 0.014 0.000 2.881 158 T HA 0.157 4.506 4.350 -0.002 0.000 0.278 158 T C 0.623 175.365 174.700 0.071 0.000 0.982 158 T CA -0.450 61.698 62.100 0.080 0.000 0.989 158 T CB 1.598 70.471 68.868 0.008 0.000 1.058 158 T HN 0.728 nan 8.240 nan 0.000 0.529 159 Q N 0.236 120.108 119.800 0.120 0.000 2.167 159 Q HA -0.180 4.159 4.340 -0.002 0.000 0.202 159 Q C 2.084 178.026 176.000 -0.097 0.000 0.970 159 Q CA 1.903 57.641 55.803 -0.110 0.000 0.855 159 Q CB -0.236 28.571 28.738 0.116 0.000 0.911 159 Q HN 0.905 nan 8.270 nan 0.000 0.438 160 E N 0.153 120.334 120.200 -0.031 0.000 2.106 160 E HA -0.270 4.079 4.350 -0.002 0.000 0.192 160 E C 1.844 178.398 176.600 -0.077 0.000 0.984 160 E CA 1.341 57.722 56.400 -0.033 0.000 0.806 160 E CB -0.210 29.477 29.700 -0.021 0.000 0.750 160 E HN 0.586 nan 8.360 nan 0.000 0.458 161 Q N 0.523 120.250 119.800 -0.121 0.000 2.079 161 Q HA -0.026 4.313 4.340 -0.002 0.000 0.200 161 Q C 2.534 178.401 176.000 -0.222 0.000 0.974 161 Q CA 1.251 56.949 55.803 -0.175 0.000 0.840 161 Q CB -0.022 28.584 28.738 -0.220 0.000 0.898 161 Q HN 0.355 nan 8.270 nan 0.000 0.430 162 L N 0.709 121.753 121.223 -0.300 0.000 2.083 162 L HA -0.193 4.146 4.340 -0.002 0.000 0.209 162 L C 1.459 178.260 176.870 -0.114 0.000 1.083 162 L CA 0.875 55.497 54.840 -0.364 0.000 0.752 162 L CB -0.315 41.229 42.059 -0.857 0.000 0.899 162 L HN 0.197 nan 8.230 nan 0.000 0.433 163 D N -0.134 120.240 120.400 -0.042 0.000 2.348 163 D HA -0.103 4.536 4.640 -0.002 0.000 0.216 163 D C 1.038 177.351 176.300 0.021 0.000 0.970 163 D CA 0.865 54.895 54.000 0.051 0.000 0.889 163 D CB -0.188 40.646 40.800 0.056 0.000 0.912 163 D HN 0.390 nan 8.370 nan 0.000 0.524 164 N N -0.455 118.236 118.700 -0.015 0.000 2.273 164 N HA 0.057 4.796 4.740 -0.002 0.000 0.231 164 N C -0.309 175.191 175.510 -0.016 0.000 1.134 164 N CA -0.434 52.601 53.050 -0.024 0.000 0.856 164 N CB 0.357 38.811 38.487 -0.054 0.000 1.068 164 N HN -0.027 nan 8.380 nan 0.000 0.510 165 F N 2.342 122.206 119.950 -0.144 0.000 2.590 165 F HA -0.002 4.524 4.527 -0.002 0.000 0.389 165 F C 0.971 176.719 175.800 -0.087 0.000 1.049 165 F CA 0.308 58.221 58.000 -0.146 0.000 1.199 165 F CB 0.073 39.008 39.000 -0.108 0.000 1.058 165 F HN 0.146 nan 8.300 nan 0.000 0.556 166 R N 3.021 123.154 120.500 -0.611 0.000 3.776 166 R HA -0.210 4.129 4.340 -0.002 0.000 0.312 166 R C -0.756 175.402 176.300 -0.238 0.000 1.181 166 R CA 0.958 56.738 56.100 -0.534 0.000 0.836 166 R CB -1.822 28.035 30.300 -0.738 0.000 1.324 166 R HN 0.800 nan 8.270 nan 0.000 0.501 167 Q N -0.051 119.661 119.800 -0.146 0.000 3.021 167 Q HA 0.110 4.449 4.340 -0.002 0.000 0.234 167 Q C -0.116 175.863 176.000 -0.035 0.000 0.930 167 Q CA -0.252 55.514 55.803 -0.061 0.000 0.714 167 Q CB 1.212 29.932 28.738 -0.030 0.000 1.325 167 Q HN 0.337 nan 8.270 nan 0.000 0.473 168 E N 0.027 120.204 120.200 -0.038 0.000 2.389 168 E HA -0.007 4.342 4.350 -0.002 0.000 0.199 168 E C 1.523 178.110 176.600 -0.021 0.000 0.978 168 E CA 0.175 56.558 56.400 -0.028 0.000 0.912 168 E CB 0.506 30.188 29.700 -0.030 0.000 0.907 168 E HN 0.155 nan 8.360 nan 0.000 0.494 169 V N 1.626 121.518 119.914 -0.037 0.000 2.363 169 V HA -0.293 3.826 4.120 -0.002 0.000 0.254 169 V C 1.450 177.412 176.094 -0.220 0.000 1.074 169 V CA 2.196 64.419 62.300 -0.129 0.000 1.069 169 V CB -0.669 31.049 31.823 -0.175 0.000 0.659 169 V HN 0.361 nan 8.190 nan 0.000 0.455 170 H N -1.060 117.992 119.070 -0.031 0.000 2.539 170 H HA 0.374 4.929 4.556 -0.002 0.000 0.267 170 H C 1.645 176.956 175.328 -0.029 0.000 0.982 170 H CA 0.759 56.790 56.048 -0.028 0.000 1.146 170 H CB 0.433 30.178 29.762 -0.029 0.000 1.382 170 H HN 0.486 nan 8.280 nan 0.000 0.577 171 G N 0.537 109.358 108.800 0.035 0.000 2.349 171 G HA2 -0.306 3.653 3.960 -0.002 0.000 0.213 171 G HA3 -0.306 3.653 3.960 -0.002 0.000 0.213 171 G C 0.689 175.585 174.900 -0.008 0.000 1.044 171 G CA 0.061 45.167 45.100 0.010 0.000 0.633 171 G HN 0.476 nan 8.290 nan 0.000 0.506 172 N N 1.350 120.045 118.700 -0.007 0.000 2.635 172 N HA 0.472 5.211 4.740 -0.002 0.000 0.307 172 N C 0.657 176.125 175.510 -0.070 0.000 1.433 172 N CA 0.501 53.526 53.050 -0.041 0.000 0.973 172 N CB 0.139 38.605 38.487 -0.035 0.000 1.304 172 N HN 0.603 nan 8.380 nan 0.000 0.507 173 G N 0.092 108.847 108.800 -0.076 0.000 3.016 173 G HA2 0.681 4.640 3.960 -0.002 0.000 0.270 173 G HA3 0.681 4.640 3.960 -0.002 0.000 0.270 173 G C -0.979 173.819 174.900 -0.171 0.000 1.352 173 G CA -0.460 44.575 45.100 -0.109 0.000 1.060 173 G HN 0.127 nan 8.290 nan 0.000 0.538 174 L N 0.309 121.407 121.223 -0.208 0.000 2.386 174 L HA 0.425 4.764 4.340 -0.002 0.000 0.271 174 L C 0.168 176.973 176.870 -0.108 0.000 0.993 174 L CA -0.791 53.877 54.840 -0.287 0.000 0.819 174 L CB 2.302 43.924 42.059 -0.728 0.000 1.294 174 L HN 0.423 nan 8.230 nan 0.000 0.414 175 S N 0.021 115.784 115.700 0.104 0.000 2.584 175 S HA 0.049 4.518 4.470 -0.002 0.000 0.270 175 S C 1.245 175.869 174.600 0.040 0.000 1.346 175 S CA -0.190 58.083 58.200 0.122 0.000 1.018 175 S CB 1.449 64.826 63.200 0.295 0.000 0.899 175 S HN 0.836 nan 8.310 nan 0.000 0.542 176 S N 0.982 116.545 115.700 -0.229 0.000 2.359 176 S HA -0.086 4.383 4.470 -0.002 0.000 0.224 176 S C 0.197 174.424 174.600 -0.622 0.000 1.035 176 S CA 0.978 58.800 58.200 -0.630 0.000 1.018 176 S CB -0.564 62.049 63.200 -0.978 0.000 0.876 176 S HN 0.741 nan 8.310 nan 0.000 0.448 177 Y N 0.473 120.705 120.300 -0.114 0.000 2.698 177 Y HA 0.546 5.095 4.550 -0.002 0.000 0.332 177 Y C -2.943 172.319 175.900 -1.063 0.000 1.119 177 Y CA -3.263 54.538 58.100 -0.497 0.000 1.109 177 Y CB 0.545 38.750 38.460 -0.425 0.000 1.308 177 Y HN -0.180 nan 8.280 nan 0.000 0.499 178 P HA 0.069 nan 4.420 nan 0.000 0.263 178 P C -1.401 175.466 177.300 -0.722 0.000 1.276 178 P CA 0.675 62.829 63.100 -1.576 0.000 0.986 178 P CB -0.483 30.577 31.700 -1.067 0.000 1.105 179 H N 4.184 123.163 119.070 -0.152 0.000 2.791 179 H HA 0.200 4.755 4.556 -0.002 0.000 0.272 179 H C -1.698 173.745 175.328 0.191 0.000 1.188 179 H CA -2.063 54.028 56.048 0.071 0.000 1.436 179 H CB 1.248 31.062 29.762 0.086 0.000 1.467 179 H HN 0.266 nan 8.280 nan 0.000 0.500 180 P HA -0.255 nan 4.420 nan 0.000 0.216 180 P C 1.713 179.113 177.300 0.166 0.000 1.153 180 P CA 1.224 64.449 63.100 0.209 0.000 0.858 180 P CB 0.460 32.218 31.700 0.097 0.000 0.789 181 K N 0.002 120.480 120.400 0.131 0.000 2.103 181 K HA -0.125 4.194 4.320 -0.002 0.000 0.207 181 K C 1.837 178.488 176.600 0.084 0.000 1.048 181 K CA 1.509 57.841 56.287 0.075 0.000 0.930 181 K CB -1.036 31.471 32.500 0.012 0.000 0.716 181 K HN 0.104 nan 8.250 nan 0.000 0.444 182 L N -0.898 120.407 121.223 0.136 0.000 2.249 182 L HA 0.175 4.514 4.340 -0.002 0.000 0.207 182 L C 0.838 177.798 176.870 0.151 0.000 1.090 182 L CA 0.421 55.339 54.840 0.129 0.000 0.802 182 L CB 0.010 42.164 42.059 0.158 0.000 0.947 182 L HN 0.126 nan 8.230 nan 0.000 0.453 183 M N 0.831 120.569 119.600 0.230 0.000 2.126 183 M HA 0.225 4.704 4.480 -0.002 0.000 0.217 183 M C -1.901 174.525 176.300 0.210 0.000 0.873 183 M CA -1.249 54.183 55.300 0.220 0.000 0.707 183 M CB 1.681 34.477 32.600 0.327 0.000 1.515 183 M HN -0.238 nan 8.290 nan 0.000 0.369 184 P HA -0.110 nan 4.420 nan 0.000 0.228 184 P C 0.437 177.781 177.300 0.073 0.000 1.151 184 P CA 1.375 64.534 63.100 0.097 0.000 0.770 184 P CB 0.308 32.052 31.700 0.073 0.000 0.786 185 E N -3.122 117.129 120.200 0.085 0.000 2.498 185 E HA 0.156 4.505 4.350 -0.002 0.000 0.203 185 E C 0.982 177.622 176.600 0.066 0.000 1.013 185 E CA -0.175 56.260 56.400 0.059 0.000 0.927 185 E CB 0.018 29.750 29.700 0.055 0.000 1.012 185 E HN 0.153 nan 8.360 nan 0.000 0.482 186 F N -1.039 118.850 119.950 -0.102 0.000 2.515 186 F HA 0.297 4.823 4.527 -0.001 0.000 0.267 186 F C -0.262 175.371 175.800 -0.278 0.000 0.923 186 F CA -0.182 57.666 58.000 -0.253 0.000 1.107 186 F CB 0.248 39.019 39.000 -0.382 0.000 1.175 186 F HN -0.144 nan 8.300 nan 0.000 0.742 187 W N 2.020 123.419 121.300 0.165 0.000 2.184 187 W HA 0.317 4.976 4.660 -0.002 0.000 0.338 187 W C 1.054 177.466 176.519 -0.179 0.000 1.257 187 W CA -0.147 57.193 57.345 -0.008 0.000 1.243 187 W CB 0.745 30.276 29.460 0.118 0.000 1.122 187 W HN 0.159 nan 8.180 nan 0.000 0.585 188 Q N 0.616 120.399 119.800 -0.027 0.000 2.534 188 Q HA 0.186 4.525 4.340 -0.002 0.000 0.252 188 Q C -0.542 174.938 176.000 -0.867 0.000 0.850 188 Q CA 0.277 55.705 55.803 -0.626 0.000 0.974 188 Q CB 0.700 28.744 28.738 -1.157 0.000 1.205 188 Q HN 0.373 nan 8.270 nan 0.000 0.593 189 F N 1.925 121.863 119.950 -0.019 0.000 2.499 189 F HA 0.406 4.932 4.527 -0.002 0.000 0.333 189 F C -2.398 173.389 175.800 -0.022 0.000 1.138 189 F CA -2.748 55.178 58.000 -0.124 0.000 0.945 189 F CB 1.463 40.094 39.000 -0.615 0.000 1.181 189 F HN -0.182 nan 8.300 nan 0.000 0.435 190 P HA 0.105 nan 4.420 nan 0.000 0.274 190 P C 0.634 178.036 177.300 0.170 0.000 1.291 190 P CA -0.010 63.176 63.100 0.144 0.000 0.815 190 P CB 0.651 32.481 31.700 0.218 0.000 0.897 191 T N -2.059 112.550 114.554 0.092 0.000 3.010 191 T HA 0.022 4.371 4.350 -0.002 0.000 0.257 191 T C 1.384 176.102 174.700 0.030 0.000 1.020 191 T CA 0.149 62.320 62.100 0.117 0.000 0.938 191 T CB -0.686 68.281 68.868 0.165 0.000 1.049 191 T HN 0.048 nan 8.240 nan 0.000 0.522 192 V N 0.730 120.608 119.914 -0.061 0.000 2.469 192 V HA -0.050 4.069 4.120 -0.002 0.000 0.251 192 V C 1.763 177.807 176.094 -0.084 0.000 1.064 192 V CA 1.260 63.450 62.300 -0.183 0.000 1.066 192 V CB -1.370 30.193 31.823 -0.434 0.000 0.667 192 V HN 0.528 nan 8.190 nan 0.000 0.461 193 S N 1.279 116.992 115.700 0.021 0.000 2.498 193 S HA 0.374 4.843 4.470 -0.002 0.000 0.314 193 S C 0.188 174.807 174.600 0.031 0.000 1.141 193 S CA -0.416 57.806 58.200 0.037 0.000 1.087 193 S CB -0.746 62.510 63.200 0.092 0.000 1.178 193 S HN 0.421 nan 8.310 nan 0.000 0.533 194 M N 4.083 123.686 119.600 0.004 0.000 2.246 194 M HA 0.197 4.676 4.480 -0.002 0.000 0.327 194 M C 1.691 178.000 176.300 0.016 0.000 1.090 194 M CA 1.563 56.870 55.300 0.011 0.000 1.087 194 M CB 0.049 32.648 32.600 -0.001 0.000 1.587 194 M HN 0.946 nan 8.290 nan 0.000 0.444 195 G N 1.345 110.151 108.800 0.010 0.000 2.317 195 G HA2 -0.252 3.707 3.960 -0.002 0.000 0.227 195 G HA3 -0.252 3.707 3.960 -0.002 0.000 0.227 195 G C 0.638 175.551 174.900 0.022 0.000 1.042 195 G CA 0.278 45.383 45.100 0.008 0.000 0.623 195 G HN 0.636 nan 8.290 nan 0.000 0.509 196 L N 1.168 122.417 121.223 0.044 0.000 2.179 196 L HA 0.174 4.513 4.340 -0.002 0.000 0.208 196 L C 3.067 179.980 176.870 0.072 0.000 1.096 196 L CA 1.492 56.373 54.840 0.069 0.000 0.779 196 L CB -0.839 41.281 42.059 0.103 0.000 0.922 196 L HN 0.384 nan 8.230 nan 0.000 0.443 197 G N 1.200 110.039 108.800 0.067 0.000 2.421 197 G HA2 -0.173 3.786 3.960 -0.002 0.000 0.216 197 G HA3 -0.173 3.786 3.960 -0.002 0.000 0.216 197 G C -0.524 174.277 174.900 -0.166 0.000 1.171 197 G CA 0.634 45.764 45.100 0.051 0.000 0.775 197 G HN 0.310 nan 8.290 nan 0.000 0.543 198 P HA -0.096 nan 4.420 nan 0.000 0.215 198 P C 1.993 179.329 177.300 0.060 0.000 1.157 198 P CA 0.858 63.799 63.100 -0.265 0.000 0.868 198 P CB -0.032 31.501 31.700 -0.278 0.000 0.788 199 I N -0.465 120.158 120.570 0.089 0.000 2.353 199 I HA -0.042 4.127 4.170 -0.002 0.000 0.248 199 I C 2.294 178.525 176.117 0.190 0.000 1.119 199 I CA 1.512 62.927 61.300 0.191 0.000 1.417 199 I CB -0.709 37.389 38.000 0.164 0.000 1.078 199 I HN -0.112 nan 8.210 nan 0.000 0.421 200 G N 0.186 109.023 108.800 0.062 0.000 2.422 200 G HA2 -0.255 3.704 3.960 -0.002 0.000 0.218 200 G HA3 -0.255 3.704 3.960 -0.002 0.000 0.218 200 G C 1.718 176.552 174.900 -0.111 0.000 1.146 200 G CA 0.682 45.816 45.100 0.057 0.000 0.769 200 G HN 0.540 nan 8.290 nan 0.000 0.547 201 A N 0.643 123.168 122.820 -0.493 0.000 1.930 201 A HA 0.114 4.433 4.320 -0.002 0.000 0.217 201 A C 2.376 179.852 177.584 -0.179 0.000 1.175 201 A CA 1.049 52.656 52.037 -0.717 0.000 0.627 201 A CB -0.311 18.140 19.000 -0.915 0.000 0.815 201 A HN 0.366 nan 8.150 nan 0.000 0.443 202 I N -1.856 118.711 120.570 -0.006 0.000 2.163 202 I HA -0.307 3.862 4.170 -0.002 0.000 0.243 202 I C 2.256 178.245 176.117 -0.213 0.000 1.085 202 I CA 1.632 62.892 61.300 -0.067 0.000 1.347 202 I CB -0.366 37.596 38.000 -0.063 0.000 1.044 202 I HN 0.423 nan 8.210 nan 0.000 0.408 203 Y N 0.046 120.346 120.300 -0.000 0.000 2.457 203 Y HA -0.206 4.342 4.550 -0.002 0.000 0.292 203 Y C 2.589 178.518 175.900 0.048 0.000 1.125 203 Y CA 0.925 59.036 58.100 0.018 0.000 1.254 203 Y CB -0.252 38.207 38.460 -0.002 0.000 1.012 203 Y HN 0.206 nan 8.280 nan 0.000 0.555 204 Q N 0.664 120.535 119.800 0.118 0.000 2.083 204 Q HA -0.099 4.240 4.340 -0.002 0.000 0.198 204 Q C 2.301 178.371 176.000 0.117 0.000 0.969 204 Q CA 1.701 57.581 55.803 0.129 0.000 0.838 204 Q CB -0.401 28.386 28.738 0.082 0.000 0.900 204 Q HN 0.348 nan 8.270 nan 0.000 0.436 205 A N 0.561 123.390 122.820 0.015 0.000 1.933 205 A HA -0.190 4.129 4.320 -0.002 0.000 0.218 205 A C 2.063 179.640 177.584 -0.012 0.000 1.175 205 A CA 1.742 53.761 52.037 -0.030 0.000 0.628 205 A CB -0.587 18.348 19.000 -0.108 0.000 0.814 205 A HN 0.414 nan 8.150 nan 0.000 0.444 206 K N -1.704 118.695 120.400 -0.003 0.000 2.097 206 K HA -0.104 4.215 4.320 -0.002 0.000 0.205 206 K C 1.703 178.380 176.600 0.128 0.000 1.050 206 K CA 1.434 57.746 56.287 0.043 0.000 0.938 206 K CB -0.312 32.184 32.500 -0.007 0.000 0.718 206 K HN 0.356 nan 8.250 nan 0.000 0.442 207 F N 1.398 121.357 119.950 0.014 0.000 2.234 207 F HA -0.056 4.470 4.527 -0.001 0.000 0.299 207 F C 1.490 177.328 175.800 0.063 0.000 1.087 207 F CA 1.087 59.097 58.000 0.017 0.000 1.340 207 F CB 0.046 39.046 39.000 0.001 0.000 1.031 207 F HN -0.027 nan 8.300 nan 0.000 0.500 208 L N -0.220 121.034 121.223 0.051 0.000 2.093 208 L HA -0.203 4.136 4.340 -0.002 0.000 0.208 208 L C 2.477 179.256 176.870 -0.152 0.000 1.085 208 L CA 1.045 55.856 54.840 -0.048 0.000 0.755 208 L CB -0.666 41.395 42.059 0.004 0.000 0.904 208 L HN -0.016 nan 8.230 nan 0.000 0.435 209 K N -0.413 119.914 120.400 -0.122 0.000 2.097 209 K HA -0.212 4.107 4.320 -0.002 0.000 0.205 209 K C 2.048 178.494 176.600 -0.257 0.000 1.050 209 K CA 1.396 57.550 56.287 -0.221 0.000 0.938 209 K CB -0.525 31.932 32.500 -0.071 0.000 0.718 209 K HN 0.250 nan 8.250 nan 0.000 0.442 210 Y N 2.125 122.226 120.300 -0.332 0.000 2.128 210 Y HA -0.203 4.346 4.550 -0.002 0.000 0.284 210 Y C 2.062 177.660 175.900 -0.503 0.000 1.154 210 Y CA 1.426 59.164 58.100 -0.603 0.000 1.149 210 Y CB -0.436 37.480 38.460 -0.907 0.000 0.976 210 Y HN -0.089 nan 8.280 nan 0.000 0.505 211 L N 0.120 121.021 121.223 -0.536 0.000 2.083 211 L HA -0.226 4.113 4.340 -0.002 0.000 0.209 211 L C 2.593 179.268 176.870 -0.324 0.000 1.083 211 L CA 1.999 56.558 54.840 -0.469 0.000 0.752 211 L CB -0.632 41.227 42.059 -0.333 0.000 0.899 211 L HN 0.352 nan 8.230 nan 0.000 0.433 212 E N -0.313 119.715 120.200 -0.285 0.000 2.072 212 E HA -0.219 4.130 4.350 -0.002 0.000 0.191 212 E C 2.052 178.561 176.600 -0.152 0.000 0.985 212 E CA 1.174 57.441 56.400 -0.221 0.000 0.801 212 E CB 0.000 29.545 29.700 -0.258 0.000 0.750 212 E HN 0.602 nan 8.360 nan 0.000 0.452 213 H N -0.669 118.336 119.070 -0.108 0.000 2.389 213 H HA 0.060 4.616 4.556 -0.001 0.000 0.299 213 H C 1.883 177.138 175.328 -0.121 0.000 1.081 213 H CA 0.644 56.665 56.048 -0.046 0.000 1.345 213 H CB 0.297 30.149 29.762 0.150 0.000 1.393 213 H HN -0.029 nan 8.280 nan 0.000 0.520 214 R N 0.184 120.579 120.500 -0.174 0.000 2.307 214 R HA 0.028 4.367 4.340 -0.002 0.000 0.199 214 R C 1.075 177.279 176.300 -0.161 0.000 1.000 214 R CA 0.748 56.695 56.100 -0.255 0.000 1.023 214 R CB 0.109 30.072 30.300 -0.560 0.000 0.908 214 R HN 0.527 nan 8.270 nan 0.000 0.473 215 G N 1.103 109.827 108.800 -0.126 0.000 2.147 215 G HA2 -0.265 3.694 3.960 -0.002 0.000 0.244 215 G HA3 -0.265 3.694 3.960 -0.002 0.000 0.244 215 G C 0.703 175.546 174.900 -0.096 0.000 1.005 215 G CA 0.311 45.359 45.100 -0.087 0.000 0.713 215 G HN 0.324 nan 8.290 nan 0.000 0.515 216 L N -1.142 119.998 121.223 -0.138 0.000 2.202 216 L HA 0.390 4.729 4.340 -0.002 0.000 0.205 216 L C 1.314 178.134 176.870 -0.083 0.000 1.083 216 L CA 1.404 56.177 54.840 -0.112 0.000 0.790 216 L CB 0.194 42.164 42.059 -0.147 0.000 0.942 216 L HN 0.271 nan 8.230 nan 0.000 0.452 217 K N -0.276 120.064 120.400 -0.099 0.000 2.569 217 K HA 0.094 4.413 4.320 -0.002 0.000 0.259 217 K C -1.695 174.858 176.600 -0.078 0.000 0.932 217 K CA -0.656 55.590 56.287 -0.069 0.000 0.833 217 K CB 1.863 34.334 32.500 -0.048 0.000 1.340 217 K HN -0.271 nan 8.250 nan 0.000 0.429 218 D N 2.541 122.908 120.400 -0.055 0.000 2.374 218 D HA 0.053 4.692 4.640 -0.002 0.000 0.240 218 D C 0.487 176.758 176.300 -0.049 0.000 1.229 218 D CA 0.072 54.039 54.000 -0.055 0.000 0.895 218 D CB 0.931 41.708 40.800 -0.038 0.000 1.046 218 D HN 0.545 nan 8.370 nan 0.000 0.498 219 T N -0.615 113.900 114.554 -0.066 0.000 3.105 219 T HA -0.003 4.346 4.350 -0.002 0.000 0.253 219 T C 1.727 176.399 174.700 -0.047 0.000 1.047 219 T CA 0.254 62.326 62.100 -0.048 0.000 0.944 219 T CB -0.206 68.626 68.868 -0.058 0.000 1.016 219 T HN 0.215 nan 8.240 nan 0.000 0.544 220 S N 2.151 117.819 115.700 -0.053 0.000 2.420 220 S HA -0.130 4.339 4.470 -0.002 0.000 0.237 220 S C 1.705 176.293 174.600 -0.020 0.000 1.023 220 S CA 0.745 58.917 58.200 -0.047 0.000 0.991 220 S CB -0.517 62.658 63.200 -0.042 0.000 0.792 220 S HN 0.588 nan 8.310 nan 0.000 0.488 221 K N 0.933 121.332 120.400 -0.001 0.000 2.444 221 K HA 0.193 4.512 4.320 -0.002 0.000 0.193 221 K C 0.306 176.934 176.600 0.047 0.000 1.024 221 K CA 0.109 56.413 56.287 0.030 0.000 1.077 221 K CB 0.168 32.694 32.500 0.044 0.000 0.833 221 K HN 0.585 nan 8.250 nan 0.000 0.517 222 Q N 0.467 120.281 119.800 0.024 0.000 2.241 222 Q HA 0.220 4.559 4.340 -0.002 0.000 0.254 222 Q C -0.696 175.300 176.000 -0.007 0.000 0.917 222 Q CA -0.132 55.692 55.803 0.035 0.000 0.919 222 Q CB 1.969 30.728 28.738 0.036 0.000 1.237 222 Q HN -0.107 nan 8.270 nan 0.000 0.434 223 T N 1.215 115.761 114.554 -0.014 0.000 2.863 223 T HA 0.424 4.773 4.350 -0.002 0.000 0.285 223 T C -0.634 173.953 174.700 -0.188 0.000 1.009 223 T CA -0.569 61.429 62.100 -0.170 0.000 0.989 223 T CB 1.412 70.092 68.868 -0.312 0.000 1.004 223 T HN 0.250 nan 8.240 nan 0.000 0.455 224 V N 3.680 123.454 119.914 -0.234 0.000 2.370 224 V HA 0.400 4.519 4.120 -0.002 0.000 0.279 224 V C -1.151 174.838 176.094 -0.174 0.000 1.029 224 V CA -0.735 61.504 62.300 -0.101 0.000 0.870 224 V CB 0.409 32.198 31.823 -0.056 0.000 0.984 224 V HN 0.813 nan 8.190 nan 0.000 0.451 225 Y N 2.795 123.171 120.300 0.126 0.000 2.328 225 Y HA 0.674 5.223 4.550 -0.001 0.000 0.337 225 Y C 0.439 176.429 175.900 0.149 0.000 0.966 225 Y CA -0.614 57.564 58.100 0.131 0.000 1.136 225 Y CB 1.859 40.483 38.460 0.274 0.000 1.170 225 Y HN 0.664 nan 8.280 nan 0.000 0.470 226 A N 4.738 127.644 122.820 0.144 0.000 2.273 226 A HA 0.598 4.917 4.320 -0.002 0.000 0.320 226 A C -1.389 176.133 177.584 -0.103 0.000 1.358 226 A CA -0.478 51.549 52.037 -0.017 0.000 0.910 226 A CB -0.254 18.528 19.000 -0.364 0.000 1.159 226 A HN 0.649 nan 8.150 nan 0.000 0.526 227 F N 3.264 123.238 119.950 0.040 0.000 2.390 227 F HA 0.487 5.013 4.527 -0.002 0.000 0.361 227 F C 0.216 176.013 175.800 -0.006 0.000 1.124 227 F CA 0.086 58.106 58.000 0.033 0.000 1.149 227 F CB 0.833 39.922 39.000 0.149 0.000 1.160 227 F HN 0.408 nan 8.300 nan 0.000 0.501 228 L N 2.157 123.375 121.223 -0.009 0.000 2.286 228 L HA 0.884 5.223 4.340 -0.002 0.000 0.265 228 L C 0.484 177.357 176.870 0.004 0.000 1.012 228 L CA -1.246 53.571 54.840 -0.040 0.000 0.818 228 L CB 1.462 43.404 42.059 -0.196 0.000 1.337 228 L HN 0.545 nan 8.230 nan 0.000 0.438 229 G N -1.006 107.807 108.800 0.021 0.000 2.441 229 G HA2 0.388 4.347 3.960 -0.002 0.000 0.334 229 G HA3 0.388 4.347 3.960 -0.002 0.000 0.334 229 G C -0.124 174.781 174.900 0.008 0.000 1.161 229 G CA -0.293 44.833 45.100 0.044 0.000 0.935 229 G HN 0.767 nan 8.290 nan 0.000 0.488 230 D N 0.310 120.715 120.400 0.008 0.000 2.149 230 D HA -0.058 4.581 4.640 -0.002 0.000 0.201 230 D C 2.177 178.484 176.300 0.012 0.000 0.972 230 D CA 1.209 55.207 54.000 -0.004 0.000 0.835 230 D CB -0.708 40.088 40.800 -0.006 0.000 0.966 230 D HN 0.490 nan 8.370 nan 0.000 0.476 231 G N 0.571 109.386 108.800 0.025 0.000 2.422 231 G HA2 -0.328 3.631 3.960 -0.002 0.000 0.218 231 G HA3 -0.328 3.631 3.960 -0.002 0.000 0.218 231 G C 1.444 176.354 174.900 0.016 0.000 1.146 231 G CA 0.770 45.884 45.100 0.023 0.000 0.769 231 G HN 0.506 nan 8.290 nan 0.000 0.547 232 E N -0.117 120.093 120.200 0.018 0.000 2.265 232 E HA -0.119 4.230 4.350 -0.002 0.000 0.196 232 E C 2.147 178.748 176.600 0.002 0.000 0.996 232 E CA 0.643 57.049 56.400 0.009 0.000 0.832 232 E CB -0.145 29.564 29.700 0.015 0.000 0.756 232 E HN 0.267 nan 8.360 nan 0.000 0.491 233 M N 1.017 120.620 119.600 0.005 0.000 2.539 233 M HA -0.078 4.401 4.480 -0.002 0.000 0.261 233 M C 0.815 177.123 176.300 0.013 0.000 1.069 233 M CA 1.000 56.311 55.300 0.017 0.000 1.081 233 M CB -0.600 32.025 32.600 0.042 0.000 1.412 233 M HN 0.063 nan 8.290 nan 0.000 0.482 234 D N 0.475 120.879 120.400 0.007 0.000 2.269 234 D HA -0.037 4.602 4.640 -0.002 0.000 0.208 234 D C 0.492 176.790 176.300 -0.002 0.000 0.963 234 D CA 0.550 54.551 54.000 0.002 0.000 0.864 234 D CB 0.158 40.960 40.800 0.003 0.000 0.936 234 D HN 0.261 nan 8.370 nan 0.000 0.505 235 E N 0.802 121.001 120.200 -0.001 0.000 2.415 235 E HA -0.023 4.326 4.350 -0.002 0.000 0.263 235 E C -1.610 174.988 176.600 -0.004 0.000 0.995 235 E CA -1.088 55.311 56.400 -0.002 0.000 0.915 235 E CB 0.783 30.484 29.700 0.001 0.000 0.951 235 E HN 0.111 nan 8.360 nan 0.000 0.449 236 P HA -0.203 nan 4.420 nan 0.000 0.217 236 P C 0.979 178.274 177.300 -0.008 0.000 1.148 236 P CA 1.289 64.381 63.100 -0.013 0.000 0.828 236 P CB 0.265 31.956 31.700 -0.014 0.000 0.783 237 E N -0.816 119.386 120.200 0.003 0.000 2.418 237 E HA -0.021 4.327 4.350 -0.002 0.000 0.197 237 E C 1.554 178.175 176.600 0.034 0.000 1.026 237 E CA 0.732 57.144 56.400 0.019 0.000 0.862 237 E CB -0.970 28.743 29.700 0.022 0.000 0.799 237 E HN 0.207 nan 8.360 nan 0.000 0.518 238 S N 1.268 116.980 115.700 0.020 0.000 2.357 238 S HA -0.015 4.453 4.470 -0.002 0.000 0.221 238 S C 1.696 176.333 174.600 0.061 0.000 1.031 238 S CA 1.052 59.272 58.200 0.032 0.000 0.982 238 S CB 0.061 63.267 63.200 0.011 0.000 0.853 238 S HN 0.291 nan 8.310 nan 0.000 0.458 239 K N 0.242 120.629 120.400 -0.022 0.000 2.380 239 K HA 0.214 4.533 4.320 -0.002 0.000 0.198 239 K C 1.965 178.478 176.600 -0.145 0.000 1.070 239 K CA 0.376 56.570 56.287 -0.156 0.000 1.040 239 K CB 0.161 32.526 32.500 -0.224 0.000 0.903 239 K HN 0.313 nan 8.250 nan 0.000 0.549 240 G N 1.476 110.239 108.800 -0.061 0.000 2.501 240 G HA2 -0.217 3.742 3.960 -0.002 0.000 0.220 240 G HA3 -0.217 3.742 3.960 -0.002 0.000 0.220 240 G C 1.173 176.062 174.900 -0.019 0.000 1.114 240 G CA 1.061 46.136 45.100 -0.043 0.000 0.757 240 G HN 0.318 nan 8.290 nan 0.000 0.559 241 A N 0.110 122.937 122.820 0.010 0.000 2.571 241 A HA 0.417 4.736 4.320 -0.002 0.000 0.274 241 A C 1.876 179.476 177.584 0.026 0.000 1.196 241 A CA 0.235 52.307 52.037 0.058 0.000 0.957 241 A CB -0.051 19.059 19.000 0.184 0.000 1.150 241 A HN 0.485 nan 8.150 nan 0.000 0.539 242 I N -1.619 118.912 120.570 -0.065 0.000 2.454 242 I HA -0.159 4.010 4.170 -0.002 0.000 0.254 242 I C 2.094 178.312 176.117 0.168 0.000 1.156 242 I CA 1.988 63.263 61.300 -0.042 0.000 1.433 242 I CB -1.005 36.589 38.000 -0.676 0.000 1.082 242 I HN 0.232 nan 8.210 nan 0.000 0.432 243 T N -0.392 114.178 114.554 0.026 0.000 2.929 243 T HA -0.036 4.313 4.350 -0.002 0.000 0.271 243 T C 1.814 176.526 174.700 0.019 0.000 1.085 243 T CA 0.794 62.922 62.100 0.045 0.000 1.125 243 T CB -0.489 68.374 68.868 -0.009 0.000 0.874 243 T HN 0.306 nan 8.240 nan 0.000 0.494 244 I N 2.331 122.900 120.570 -0.002 0.000 2.286 244 I HA 0.020 4.189 4.170 -0.002 0.000 0.248 244 I C 3.014 179.051 176.117 -0.133 0.000 1.115 244 I CA 0.819 62.078 61.300 -0.068 0.000 1.392 244 I CB -1.797 36.133 38.000 -0.117 0.000 1.065 244 I HN 0.407 nan 8.210 nan 0.000 0.418 245 A N -0.005 122.732 122.820 -0.137 0.000 2.067 245 A HA -0.131 4.187 4.320 -0.002 0.000 0.219 245 A C 2.409 179.770 177.584 -0.372 0.000 1.158 245 A CA 1.946 53.788 52.037 -0.324 0.000 0.661 245 A CB -0.769 17.906 19.000 -0.542 0.000 0.801 245 A HN 0.400 nan 8.150 nan 0.000 0.452 246 T N -0.690 113.719 114.554 -0.241 0.000 2.852 246 T HA -0.041 4.308 4.350 -0.002 0.000 0.256 246 T C 2.070 176.684 174.700 -0.142 0.000 1.038 246 T CA 1.047 63.025 62.100 -0.203 0.000 1.141 246 T CB -0.177 68.645 68.868 -0.077 0.000 0.869 246 T HN 0.490 nan 8.240 nan 0.000 0.439 247 R N 1.244 121.684 120.500 -0.101 0.000 2.096 247 R HA -0.072 4.267 4.340 -0.002 0.000 0.240 247 R C 1.728 177.969 176.300 -0.097 0.000 1.139 247 R CA 1.187 57.238 56.100 -0.083 0.000 0.952 247 R CB -0.139 30.125 30.300 -0.060 0.000 0.854 247 R HN 0.375 nan 8.270 nan 0.000 0.436 248 E N 0.779 120.911 120.200 -0.114 0.000 2.444 248 E HA 0.031 4.380 4.350 -0.002 0.000 0.191 248 E C -0.388 176.142 176.600 -0.117 0.000 1.041 248 E CA -0.049 56.292 56.400 -0.099 0.000 0.883 248 E CB 0.331 29.986 29.700 -0.076 0.000 1.024 248 E HN 0.214 nan 8.360 nan 0.000 0.470 249 K N 1.037 121.343 120.400 -0.157 0.000 3.490 249 K HA -0.178 4.141 4.320 -0.002 0.000 0.273 249 K C -0.217 176.262 176.600 -0.202 0.000 0.916 249 K CA 0.196 56.376 56.287 -0.179 0.000 0.718 249 K CB -1.613 30.814 32.500 -0.121 0.000 1.477 249 K HN 0.222 nan 8.250 nan 0.000 0.452 250 L N 2.182 123.233 121.223 -0.286 0.000 2.376 250 L HA 0.018 4.357 4.340 -0.002 0.000 0.250 250 L C 1.008 177.672 176.870 -0.343 0.000 1.335 250 L CA -0.232 54.431 54.840 -0.296 0.000 1.214 250 L CB -0.340 41.514 42.059 -0.343 0.000 1.395 250 L HN 0.302 nan 8.230 nan 0.000 0.424 251 D N -0.587 119.659 120.400 -0.256 0.000 2.324 251 D HA -0.123 4.516 4.640 -0.002 0.000 0.235 251 D C 0.893 177.065 176.300 -0.212 0.000 1.095 251 D CA 0.057 53.912 54.000 -0.242 0.000 0.871 251 D CB -0.313 40.381 40.800 -0.177 0.000 0.906 251 D HN 0.642 nan 8.370 nan 0.000 0.522 252 N N -0.581 117.989 118.700 -0.216 0.000 2.204 252 N HA 0.123 4.862 4.740 -0.002 0.000 0.219 252 N C -0.311 175.059 175.510 -0.233 0.000 1.151 252 N CA -0.637 52.299 53.050 -0.191 0.000 0.867 252 N CB 0.356 38.759 38.487 -0.140 0.000 1.043 252 N HN 0.059 nan 8.380 nan 0.000 0.516 253 L N 0.979 122.033 121.223 -0.281 0.000 2.362 253 L HA 0.611 4.950 4.340 -0.002 0.000 0.275 253 L C -1.493 175.219 176.870 -0.264 0.000 0.998 253 L CA -0.833 53.848 54.840 -0.265 0.000 0.820 253 L CB 2.134 44.022 42.059 -0.285 0.000 1.270 253 L HN -0.129 nan 8.230 nan 0.000 0.415 254 V N 5.324 125.143 119.914 -0.159 0.000 2.483 254 V HA 0.453 4.572 4.120 -0.002 0.000 0.297 254 V C -0.770 175.453 176.094 0.216 0.000 1.027 254 V CA -0.427 61.839 62.300 -0.055 0.000 0.855 254 V CB 1.415 33.153 31.823 -0.142 0.000 0.995 254 V HN 0.504 nan 8.190 nan 0.000 0.424 255 F N 3.885 123.838 119.950 0.005 0.000 2.404 255 F HA 0.572 5.098 4.527 -0.001 0.000 0.345 255 F C 0.261 175.895 175.800 -0.277 0.000 1.110 255 F CA -1.058 56.892 58.000 -0.084 0.000 1.130 255 F CB 1.881 40.840 39.000 -0.067 0.000 1.129 255 F HN 0.179 nan 8.300 nan 0.000 0.500 256 V N 6.462 126.212 119.914 -0.272 0.000 2.305 256 V HA 0.327 4.446 4.120 -0.002 0.000 0.275 256 V C 0.058 175.958 176.094 -0.323 0.000 1.020 256 V CA -0.584 61.456 62.300 -0.432 0.000 0.811 256 V CB 0.899 32.204 31.823 -0.863 0.000 1.031 256 V HN 0.449 nan 8.190 nan 0.000 0.439 257 I N 3.862 124.274 120.570 -0.263 0.000 2.312 257 I HA 0.295 4.464 4.170 -0.002 0.000 0.291 257 I C 0.452 176.483 176.117 -0.144 0.000 1.031 257 I CA -0.323 60.859 61.300 -0.196 0.000 1.293 257 I CB 0.972 38.838 38.000 -0.224 0.000 1.403 257 I HN 0.455 nan 8.210 nan 0.000 0.484 258 N N 6.505 125.163 118.700 -0.070 0.000 2.402 258 N HA 0.064 4.803 4.740 -0.002 0.000 0.259 258 N C -0.703 174.783 175.510 -0.040 0.000 1.167 258 N CA -0.219 52.806 53.050 -0.041 0.000 0.949 258 N CB 0.332 38.838 38.487 0.032 0.000 1.212 258 N HN 0.546 nan 8.380 nan 0.000 0.493 259 C N 4.197 123.456 119.300 -0.069 0.000 2.298 259 C HA 0.191 4.650 4.460 -0.002 0.000 0.451 259 C C 1.260 176.261 174.990 0.018 0.000 1.028 259 C CA -0.900 58.094 59.018 -0.039 0.000 1.324 259 C CB -1.933 25.752 27.740 -0.091 0.000 1.534 259 C HN 0.695 nan 8.230 nan 0.000 0.528 260 N N 1.109 119.825 118.700 0.027 0.000 2.322 260 N HA 0.095 4.834 4.740 -0.002 0.000 0.194 260 N C 0.814 176.367 175.510 0.071 0.000 1.126 260 N CA -0.178 52.898 53.050 0.043 0.000 0.845 260 N CB -0.438 38.084 38.487 0.060 0.000 0.976 260 N HN 0.655 nan 8.380 nan 0.000 0.475 261 L N -2.940 118.324 121.223 0.069 0.000 5.051 261 L HA -0.329 4.010 4.340 -0.002 0.000 0.432 261 L C -0.874 176.035 176.870 0.066 0.000 1.055 261 L CA 1.138 56.022 54.840 0.073 0.000 1.095 261 L CB -2.117 40.006 42.059 0.107 0.000 1.957 261 L HN 0.343 nan 8.230 nan 0.000 0.727 262 Q N -0.470 119.369 119.800 0.066 0.000 2.413 262 Q HA 0.720 5.059 4.340 -0.002 0.000 0.276 262 Q C -0.122 175.914 176.000 0.061 0.000 1.099 262 Q CA -0.921 54.920 55.803 0.063 0.000 0.814 262 Q CB 2.134 30.915 28.738 0.072 0.000 1.379 262 Q HN 0.232 nan 8.270 nan 0.000 0.436 263 R N 0.592 121.121 120.500 0.050 0.000 2.893 263 R HA 0.434 4.773 4.340 -0.002 0.000 0.223 263 R C 0.749 177.075 176.300 0.043 0.000 1.433 263 R CA -0.930 55.196 56.100 0.042 0.000 1.063 263 R CB 0.075 30.392 30.300 0.027 0.000 1.758 263 R HN 0.410 nan 8.270 nan 0.000 0.524 264 L N 0.447 121.685 121.223 0.025 0.000 1.951 264 L HA -0.220 4.119 4.340 -0.002 0.000 0.222 264 L C 0.506 177.401 176.870 0.041 0.000 1.078 264 L CA 2.209 57.068 54.840 0.031 0.000 0.778 264 L CB -0.582 41.484 42.059 0.013 0.000 0.893 264 L HN 0.686 nan 8.230 nan 0.000 0.436 265 D N -0.046 120.373 120.400 0.032 0.000 2.434 265 D HA 0.367 5.006 4.640 -0.002 0.000 0.232 265 D C 0.413 176.731 176.300 0.030 0.000 1.166 265 D CA 0.661 54.680 54.000 0.031 0.000 0.830 265 D CB 0.290 41.105 40.800 0.025 0.000 0.960 265 D HN 0.560 nan 8.370 nan 0.000 0.497 266 G N 0.259 109.080 108.800 0.035 0.000 2.356 266 G HA2 0.114 4.073 3.960 -0.002 0.000 0.288 266 G HA3 0.114 4.073 3.960 -0.002 0.000 0.288 266 G C -3.101 171.822 174.900 0.038 0.000 1.302 266 G CA -1.049 44.071 45.100 0.034 0.000 0.887 266 G HN -0.166 nan 8.290 nan 0.000 0.521 267 P HA 0.380 nan 4.420 nan 0.000 0.277 267 P C 1.297 178.618 177.300 0.035 0.000 1.240 267 P CA -0.228 62.897 63.100 0.042 0.000 0.798 267 P CB 1.613 33.340 31.700 0.044 0.000 0.979 268 V N 1.076 121.011 119.914 0.036 0.000 2.255 268 V HA -0.137 3.982 4.120 -0.002 0.000 0.247 268 V C 1.352 177.460 176.094 0.024 0.000 1.051 268 V CA 2.705 65.022 62.300 0.028 0.000 1.018 268 V CB -1.617 30.222 31.823 0.026 0.000 0.641 268 V HN 0.846 nan 8.190 nan 0.000 0.445 269 T N -2.844 111.727 114.554 0.028 0.000 3.160 269 T HA 0.498 4.847 4.350 -0.002 0.000 0.346 269 T C 0.820 175.537 174.700 0.030 0.000 1.027 269 T CA 0.119 62.233 62.100 0.024 0.000 1.287 269 T CB 0.758 69.638 68.868 0.020 0.000 0.997 269 T HN 0.300 nan 8.240 nan 0.000 0.518 270 G N 2.397 111.214 108.800 0.027 0.000 2.450 270 G HA2 -0.184 3.775 3.960 -0.002 0.000 0.220 270 G HA3 -0.184 3.775 3.960 -0.002 0.000 0.220 270 G C 1.250 176.164 174.900 0.024 0.000 1.130 270 G CA 0.331 45.448 45.100 0.028 0.000 0.760 270 G HN 0.637 nan 8.290 nan 0.000 0.557 271 N N 1.000 119.711 118.700 0.018 0.000 2.383 271 N HA 0.153 4.892 4.740 -0.002 0.000 0.192 271 N C 0.953 176.472 175.510 0.014 0.000 1.141 271 N CA 0.693 53.751 53.050 0.013 0.000 0.851 271 N CB 0.848 39.341 38.487 0.010 0.000 0.976 271 N HN 0.389 nan 8.380 nan 0.000 0.465 272 G N -0.085 108.727 108.800 0.020 0.000 3.183 272 G HA2 0.554 4.513 3.960 -0.002 0.000 0.247 272 G HA3 0.554 4.513 3.960 -0.002 0.000 0.247 272 G C -1.234 173.678 174.900 0.020 0.000 1.211 272 G CA -0.499 44.610 45.100 0.015 0.000 0.835 272 G HN -0.020 nan 8.290 nan 0.000 0.604 273 K N 0.814 121.221 120.400 0.013 0.000 2.705 273 K HA 0.248 4.567 4.320 -0.002 0.000 0.238 273 K C 0.562 177.180 176.600 0.031 0.000 0.996 273 K CA -0.413 55.884 56.287 0.016 0.000 1.007 273 K CB 1.640 34.115 32.500 -0.040 0.000 1.206 273 K HN 0.388 nan 8.250 nan 0.000 0.488 274 I N -0.178 120.411 120.570 0.031 0.000 2.454 274 I HA -0.221 3.948 4.170 -0.002 0.000 0.254 274 I C 1.686 177.807 176.117 0.005 0.000 1.156 274 I CA 1.251 62.562 61.300 0.018 0.000 1.433 274 I CB -0.516 37.492 38.000 0.013 0.000 1.082 274 I HN 0.530 nan 8.210 nan 0.000 0.432 275 I N 1.067 121.641 120.570 0.006 0.000 2.394 275 I HA -0.230 3.939 4.170 -0.002 0.000 0.251 275 I C 2.064 178.178 176.117 -0.006 0.000 1.136 275 I CA 1.262 62.535 61.300 -0.045 0.000 1.425 275 I CB -0.427 37.496 38.000 -0.128 0.000 1.079 275 I HN 0.287 nan 8.210 nan 0.000 0.425 276 N N 0.421 119.156 118.700 0.058 0.000 2.250 276 N HA -0.179 4.560 4.740 -0.002 0.000 0.181 276 N C 1.714 177.240 175.510 0.027 0.000 1.017 276 N CA 0.902 53.983 53.050 0.052 0.000 0.866 276 N CB -0.133 38.392 38.487 0.064 0.000 0.985 276 N HN 0.393 nan 8.380 nan 0.000 0.429 277 E N 0.138 120.352 120.200 0.023 0.000 2.051 277 E HA -0.143 4.206 4.350 -0.002 0.000 0.192 277 E C 1.415 178.037 176.600 0.035 0.000 0.991 277 E CA 0.771 57.183 56.400 0.020 0.000 0.799 277 E CB 0.015 29.725 29.700 0.016 0.000 0.748 277 E HN 0.033 nan 8.360 nan 0.000 0.449 278 L N 1.771 123.017 121.223 0.039 0.000 2.017 278 L HA -0.178 4.161 4.340 -0.002 0.000 0.208 278 L C 2.447 179.383 176.870 0.110 0.000 1.073 278 L CA 2.090 56.984 54.840 0.090 0.000 0.745 278 L CB -1.178 40.870 42.059 -0.018 0.000 0.894 278 L HN 0.311 nan 8.230 nan 0.000 0.432 279 E N -0.885 119.324 120.200 0.015 0.000 2.051 279 E HA -0.197 4.152 4.350 -0.002 0.000 0.192 279 E C 2.160 178.788 176.600 0.047 0.000 0.991 279 E CA 1.231 57.636 56.400 0.008 0.000 0.799 279 E CB -0.344 29.341 29.700 -0.025 0.000 0.748 279 E HN 0.467 nan 8.360 nan 0.000 0.449 280 G N 1.589 110.409 108.800 0.033 0.000 2.446 280 G HA2 -0.298 3.661 3.960 -0.002 0.000 0.217 280 G HA3 -0.298 3.661 3.960 -0.002 0.000 0.217 280 G C 1.622 176.528 174.900 0.010 0.000 1.168 280 G CA 0.954 46.067 45.100 0.021 0.000 0.771 280 G HN 0.418 nan 8.290 nan 0.000 0.551 281 I N -1.372 119.200 120.570 0.004 0.000 2.406 281 I HA 0.083 4.252 4.170 -0.002 0.000 0.249 281 I C 2.318 178.348 176.117 -0.145 0.000 1.122 281 I CA 0.690 61.944 61.300 -0.077 0.000 1.431 281 I CB 0.047 37.971 38.000 -0.126 0.000 1.087 281 I HN 0.149 nan 8.210 nan 0.000 0.424 282 F N 1.168 121.007 119.950 -0.186 0.000 2.206 282 F HA -0.169 4.357 4.527 -0.002 0.000 0.298 282 F C 2.454 178.195 175.800 -0.098 0.000 1.090 282 F CA 1.534 59.365 58.000 -0.281 0.000 1.323 282 F CB -0.225 38.564 39.000 -0.351 0.000 1.028 282 F HN 0.097 nan 8.300 nan 0.000 0.492 283 E N 0.180 120.454 120.200 0.124 0.000 2.047 283 E HA -0.099 4.250 4.350 -0.002 0.000 0.191 283 E C 2.489 179.121 176.600 0.053 0.000 0.987 283 E CA 1.453 57.907 56.400 0.089 0.000 0.799 283 E CB -0.847 28.883 29.700 0.050 0.000 0.752 283 E HN 0.249 nan 8.360 nan 0.000 0.449 284 G N -0.005 108.803 108.800 0.013 0.000 2.450 284 G HA2 -0.219 3.740 3.960 -0.002 0.000 0.220 284 G HA3 -0.219 3.740 3.960 -0.002 0.000 0.220 284 G C 1.471 176.363 174.900 -0.013 0.000 1.130 284 G CA 0.792 45.886 45.100 -0.010 0.000 0.760 284 G HN 0.411 nan 8.290 nan 0.000 0.557 285 A N -0.377 122.427 122.820 -0.026 0.000 2.238 285 A HA 0.475 4.794 4.320 -0.002 0.000 0.208 285 A C 1.979 179.652 177.584 0.149 0.000 1.177 285 A CA 1.216 53.253 52.037 0.001 0.000 0.804 285 A CB -0.455 18.451 19.000 -0.155 0.000 0.823 285 A HN 1.566 nan 8.150 nan 0.000 0.482 286 G N -2.685 106.197 108.800 0.136 0.000 2.141 286 G HA2 -0.260 3.699 3.960 -0.002 0.000 0.242 286 G HA3 -0.260 3.699 3.960 -0.002 0.000 0.242 286 G C -0.146 174.854 174.900 0.166 0.000 0.982 286 G CA 0.135 45.304 45.100 0.114 0.000 0.662 286 G HN 0.377 nan 8.290 nan 0.000 0.527 287 W N 0.463 121.740 121.300 -0.038 0.000 2.215 287 W HA 0.618 5.277 4.660 -0.001 0.000 0.342 287 W C 0.545 177.036 176.519 -0.046 0.000 1.237 287 W CA -0.856 56.469 57.345 -0.033 0.000 1.283 287 W CB 0.475 29.979 29.460 0.074 0.000 1.131 287 W HN 0.176 nan 8.180 nan 0.000 0.606 288 N N 1.139 119.913 118.700 0.124 0.000 2.408 288 N HA 0.274 5.013 4.740 -0.002 0.000 0.257 288 N C -1.531 174.001 175.510 0.038 0.000 1.064 288 N CA -0.075 52.991 53.050 0.027 0.000 0.952 288 N CB 0.628 39.080 38.487 -0.058 0.000 1.093 288 N HN 0.123 nan 8.380 nan 0.000 0.490 289 V N 5.544 125.462 119.914 0.006 0.000 2.370 289 V HA 0.406 4.525 4.120 -0.002 0.000 0.279 289 V C 0.264 176.293 176.094 -0.107 0.000 1.029 289 V CA -0.597 61.669 62.300 -0.056 0.000 0.870 289 V CB 0.684 32.481 31.823 -0.043 0.000 0.984 289 V HN 0.568 nan 8.190 nan 0.000 0.451 290 I N 5.222 125.693 120.570 -0.164 0.000 2.382 290 I HA 0.419 4.588 4.170 -0.002 0.000 0.285 290 I C -0.112 175.871 176.117 -0.224 0.000 1.007 290 I CA -0.620 60.571 61.300 -0.182 0.000 1.142 290 I CB 1.464 39.338 38.000 -0.211 0.000 1.289 290 I HN 0.478 nan 8.210 nan 0.000 0.453 291 K N 5.218 125.490 120.400 -0.213 0.000 2.227 291 K HA 0.464 4.783 4.320 -0.002 0.000 0.280 291 K C -0.640 175.795 176.600 -0.275 0.000 1.041 291 K CA -0.439 55.684 56.287 -0.274 0.000 0.905 291 K CB 1.892 34.212 32.500 -0.300 0.000 1.068 291 K HN 0.319 nan 8.250 nan 0.000 0.470 292 V N 5.734 125.469 119.914 -0.299 0.000 2.220 292 V HA 0.066 4.185 4.120 -0.002 0.000 0.265 292 V C 0.621 176.497 176.094 -0.363 0.000 1.078 292 V CA -0.348 61.800 62.300 -0.254 0.000 0.872 292 V CB 0.535 32.244 31.823 -0.190 0.000 1.121 292 V HN 0.834 nan 8.190 nan 0.000 0.460 293 M N 1.305 120.590 119.600 -0.526 0.000 2.299 293 M HA 0.208 4.687 4.480 -0.002 0.000 0.264 293 M C 0.303 175.953 176.300 -1.084 0.000 1.095 293 M CA 1.197 55.882 55.300 -1.025 0.000 1.165 293 M CB -0.150 31.585 32.600 -1.442 0.000 1.349 293 M HN 0.525 nan 8.290 nan 0.000 0.446 294 W N -0.479 120.694 121.300 -0.212 0.000 2.864 294 W HA 0.635 5.295 4.660 -0.002 0.000 0.343 294 W C 0.512 177.051 176.519 0.033 0.000 1.109 294 W CA -1.272 55.930 57.345 -0.238 0.000 1.192 294 W CB 0.605 29.704 29.460 -0.603 0.000 1.426 294 W HN 0.085 nan 8.180 nan 0.000 0.529 295 G N 0.136 109.245 108.800 0.515 0.000 2.621 295 G HA2 0.235 4.194 3.960 -0.002 0.000 0.271 295 G HA3 0.235 4.194 3.960 -0.002 0.000 0.271 295 G C 0.618 175.789 174.900 0.452 0.000 1.236 295 G CA -0.459 44.894 45.100 0.420 0.000 0.958 295 G HN 0.523 nan 8.290 nan 0.000 0.512 296 S N -0.727 115.147 115.700 0.289 0.000 2.419 296 S HA -0.129 4.340 4.470 -0.002 0.000 0.235 296 S C 2.280 177.028 174.600 0.246 0.000 1.019 296 S CA 0.935 59.275 58.200 0.234 0.000 0.982 296 S CB -0.172 63.115 63.200 0.144 0.000 0.789 296 S HN 0.565 nan 8.310 nan 0.000 0.490 297 R N -0.483 120.163 120.500 0.245 0.000 2.152 297 R HA -0.089 4.250 4.340 -0.002 0.000 0.232 297 R C 1.523 177.923 176.300 0.167 0.000 1.117 297 R CA 1.277 57.464 56.100 0.146 0.000 0.981 297 R CB -0.127 30.199 30.300 0.044 0.000 0.870 297 R HN 0.511 nan 8.270 nan 0.000 0.451 298 W N 0.392 121.817 121.300 0.207 0.000 2.576 298 W HA -0.014 4.645 4.660 -0.002 0.000 0.270 298 W C 1.572 178.171 176.519 0.133 0.000 1.255 298 W CA 0.066 57.501 57.345 0.149 0.000 1.314 298 W CB -0.010 29.494 29.460 0.072 0.000 1.101 298 W HN 0.024 nan 8.180 nan 0.000 0.595 299 D N 0.754 121.369 120.400 0.358 0.000 2.149 299 D HA -0.270 4.369 4.640 -0.002 0.000 0.194 299 D C 1.876 178.297 176.300 0.200 0.000 1.001 299 D CA 2.139 56.286 54.000 0.247 0.000 0.849 299 D CB -0.581 40.338 40.800 0.198 0.000 0.939 299 D HN 0.498 nan 8.370 nan 0.000 0.449 300 E N 0.581 120.903 120.200 0.203 0.000 2.072 300 E HA -0.122 4.227 4.350 -0.002 0.000 0.191 300 E C 2.363 179.072 176.600 0.181 0.000 0.985 300 E CA 0.560 57.070 56.400 0.183 0.000 0.801 300 E CB -0.542 29.279 29.700 0.200 0.000 0.750 300 E HN 0.227 nan 8.360 nan 0.000 0.452 301 L N 0.524 121.863 121.223 0.194 0.000 2.017 301 L HA -0.173 4.166 4.340 -0.002 0.000 0.208 301 L C 2.720 179.661 176.870 0.118 0.000 1.073 301 L CA 1.170 56.070 54.840 0.101 0.000 0.745 301 L CB -0.367 41.704 42.059 0.021 0.000 0.894 301 L HN 0.255 nan 8.230 nan 0.000 0.432 302 L N -0.754 120.568 121.223 0.165 0.000 2.083 302 L HA -0.220 4.119 4.340 -0.002 0.000 0.209 302 L C 2.782 179.714 176.870 0.102 0.000 1.083 302 L CA 1.131 56.052 54.840 0.135 0.000 0.752 302 L CB -0.503 41.648 42.059 0.153 0.000 0.899 302 L HN 0.238 nan 8.230 nan 0.000 0.433 303 R N 1.186 121.750 120.500 0.107 0.000 2.092 303 R HA -0.169 4.170 4.340 -0.002 0.000 0.231 303 R C 2.255 178.596 176.300 0.068 0.000 1.119 303 R CA 1.536 57.687 56.100 0.085 0.000 0.970 303 R CB -0.004 30.349 30.300 0.088 0.000 0.864 303 R HN 0.434 nan 8.270 nan 0.000 0.440 304 K N -0.255 120.188 120.400 0.071 0.000 2.305 304 K HA -0.064 4.255 4.320 -0.002 0.000 0.199 304 K C 0.194 176.818 176.600 0.039 0.000 1.047 304 K CA 0.799 57.118 56.287 0.054 0.000 0.976 304 K CB -0.128 32.408 32.500 0.060 0.000 0.765 304 K HN -0.027 nan 8.250 nan 0.000 0.474 305 D N 2.107 122.534 120.400 0.044 0.000 2.429 305 D HA -0.011 4.628 4.640 -0.002 0.000 0.253 305 D C 0.117 176.431 176.300 0.024 0.000 1.294 305 D CA 0.331 54.350 54.000 0.032 0.000 1.063 305 D CB 0.631 41.459 40.800 0.047 0.000 1.096 305 D HN 0.034 nan 8.370 nan 0.000 0.516 306 T N 0.701 115.263 114.554 0.015 0.000 3.014 306 T HA -0.102 4.247 4.350 -0.002 0.000 0.263 306 T C 1.866 176.564 174.700 -0.002 0.000 1.078 306 T CA 1.148 63.254 62.100 0.010 0.000 1.135 306 T CB 0.032 68.905 68.868 0.010 0.000 0.895 306 T HN 0.482 nan 8.240 nan 0.000 0.480 307 S N 0.376 116.069 115.700 -0.013 0.000 2.522 307 S HA 0.252 4.721 4.470 -0.002 0.000 0.227 307 S C 1.896 176.470 174.600 -0.044 0.000 0.986 307 S CA 0.538 58.719 58.200 -0.032 0.000 0.929 307 S CB -0.396 62.777 63.200 -0.045 0.000 0.769 307 S HN 0.626 nan 8.310 nan 0.000 0.529 308 G N 1.448 110.231 108.800 -0.027 0.000 2.179 308 G HA2 -0.349 3.610 3.960 -0.002 0.000 0.257 308 G HA3 -0.349 3.610 3.960 -0.002 0.000 0.257 308 G C 0.731 175.592 174.900 -0.064 0.000 1.010 308 G CA 0.707 45.792 45.100 -0.026 0.000 0.736 308 G HN 0.502 nan 8.290 nan 0.000 0.513 309 K N -0.478 119.866 120.400 -0.094 0.000 2.243 309 K HA 0.309 4.628 4.320 -0.002 0.000 0.201 309 K C 2.324 178.847 176.600 -0.127 0.000 1.051 309 K CA 1.171 57.346 56.287 -0.187 0.000 0.970 309 K CB -0.252 32.113 32.500 -0.225 0.000 0.755 309 K HN 0.434 nan 8.250 nan 0.000 0.465 310 L N 0.659 121.856 121.223 -0.044 0.000 2.017 310 L HA 0.001 4.340 4.340 -0.002 0.000 0.208 310 L C 1.781 178.656 176.870 0.007 0.000 1.073 310 L CA 1.642 56.474 54.840 -0.014 0.000 0.745 310 L CB -0.380 41.715 42.059 0.061 0.000 0.894 310 L HN 0.191 nan 8.230 nan 0.000 0.432 311 I N -0.734 119.855 120.570 0.031 0.000 2.286 311 I HA -0.320 3.849 4.170 -0.002 0.000 0.248 311 I C 2.615 178.773 176.117 0.069 0.000 1.115 311 I CA 1.547 62.894 61.300 0.078 0.000 1.392 311 I CB -0.245 37.796 38.000 0.068 0.000 1.065 311 I HN 0.504 nan 8.210 nan 0.000 0.418 312 Q N 0.695 120.490 119.800 -0.008 0.000 2.046 312 Q HA -0.254 4.085 4.340 -0.002 0.000 0.200 312 Q C 2.310 178.315 176.000 0.008 0.000 0.975 312 Q CA 1.664 57.447 55.803 -0.034 0.000 0.836 312 Q CB -0.078 28.569 28.738 -0.153 0.000 0.896 312 Q HN 0.425 nan 8.270 nan 0.000 0.428 313 L N 0.312 121.530 121.223 -0.008 0.000 2.046 313 L HA -0.148 4.191 4.340 -0.002 0.000 0.208 313 L C 2.186 179.108 176.870 0.086 0.000 1.077 313 L CA 1.738 56.586 54.840 0.012 0.000 0.747 313 L CB -0.338 41.605 42.059 -0.193 0.000 0.896 313 L HN 0.322 nan 8.230 nan 0.000 0.432 314 M N -0.629 119.089 119.600 0.197 0.000 2.086 314 M HA -0.208 4.271 4.480 -0.002 0.000 0.261 314 M C 1.983 178.502 176.300 0.365 0.000 1.067 314 M CA 1.718 57.326 55.300 0.514 0.000 1.116 314 M CB -0.574 32.340 32.600 0.524 0.000 1.348 314 M HN 0.327 nan 8.290 nan 0.000 0.407 315 N N 0.658 119.486 118.700 0.214 0.000 2.084 315 N HA -0.190 4.549 4.740 -0.002 0.000 0.190 315 N C 1.544 177.059 175.510 0.009 0.000 1.030 315 N CA 1.729 54.834 53.050 0.092 0.000 0.849 315 N CB -0.505 38.039 38.487 0.095 0.000 1.012 315 N HN 0.581 nan 8.380 nan 0.000 0.423 316 E N 0.045 120.273 120.200 0.046 0.000 2.274 316 E HA -0.039 4.310 4.350 -0.002 0.000 0.194 316 E C -0.210 176.403 176.600 0.021 0.000 0.996 316 E CA 0.514 56.934 56.400 0.033 0.000 0.840 316 E CB -0.251 29.484 29.700 0.059 0.000 0.772 316 E HN -0.006 nan 8.360 nan 0.000 0.491 317 T N 2.912 117.482 114.554 0.027 0.000 2.870 317 T HA 0.249 4.598 4.350 -0.002 0.000 0.300 317 T C 0.317 175.017 174.700 0.000 0.000 0.989 317 T CA -0.145 61.924 62.100 -0.052 0.000 1.139 317 T CB 1.427 70.088 68.868 -0.345 0.000 0.920 317 T HN 0.227 nan 8.240 nan 0.000 0.537 318 V N 0.942 120.862 119.914 0.009 0.000 3.134 318 V HA 0.372 4.491 4.120 -0.002 0.000 0.313 318 V C 1.027 177.228 176.094 0.179 0.000 1.069 318 V CA -0.647 61.691 62.300 0.065 0.000 1.048 318 V CB 0.779 32.618 31.823 0.027 0.000 1.119 318 V HN 0.623 nan 8.190 nan 0.000 0.461 319 D N 2.346 122.845 120.400 0.164 0.000 2.116 319 D HA -0.104 4.535 4.640 -0.002 0.000 0.193 319 D C 2.088 178.473 176.300 0.143 0.000 0.998 319 D CA 2.274 56.392 54.000 0.196 0.000 0.836 319 D CB -0.762 40.107 40.800 0.114 0.000 0.951 319 D HN 0.873 nan 8.370 nan 0.000 0.449 320 G N 0.843 109.678 108.800 0.059 0.000 2.440 320 G HA2 -0.277 3.682 3.960 -0.002 0.000 0.218 320 G HA3 -0.277 3.682 3.960 -0.002 0.000 0.218 320 G C 1.356 176.208 174.900 -0.080 0.000 1.154 320 G CA 1.076 46.177 45.100 0.002 0.000 0.767 320 G HN 0.156 nan 8.290 nan 0.000 0.552 321 D N -0.098 120.223 120.400 -0.131 0.000 2.078 321 D HA -0.104 4.535 4.640 -0.002 0.000 0.193 321 D C 2.169 178.055 176.300 -0.690 0.000 0.990 321 D CA 0.849 54.604 54.000 -0.407 0.000 0.827 321 D CB -0.534 40.096 40.800 -0.283 0.000 0.975 321 D HN 0.456 nan 8.370 nan 0.000 0.451 322 Y N 0.611 120.805 120.300 -0.178 0.000 2.193 322 Y HA -0.254 4.295 4.550 -0.002 0.000 0.285 322 Y C 2.621 178.525 175.900 0.007 0.000 1.166 322 Y CA 1.102 59.261 58.100 0.099 0.000 1.181 322 Y CB 0.008 38.622 38.460 0.257 0.000 0.976 322 Y HN -0.034 nan 8.280 nan 0.000 0.520 323 Q N -0.558 119.310 119.800 0.115 0.000 2.224 323 Q HA -0.122 4.216 4.340 -0.002 0.000 0.203 323 Q C 2.174 178.168 176.000 -0.011 0.000 0.970 323 Q CA 1.895 57.742 55.803 0.072 0.000 0.865 323 Q CB -0.322 28.450 28.738 0.057 0.000 0.922 323 Q HN 0.318 nan 8.270 nan 0.000 0.445 324 T N -0.394 114.052 114.554 -0.180 0.000 2.812 324 T HA -0.042 4.307 4.350 -0.002 0.000 0.264 324 T C 1.243 175.874 174.700 -0.116 0.000 1.042 324 T CA 1.013 62.986 62.100 -0.211 0.000 1.140 324 T CB -0.327 68.349 68.868 -0.320 0.000 0.870 324 T HN 0.312 nan 8.240 nan 0.000 0.445 325 F N 1.527 121.548 119.950 0.118 0.000 2.202 325 F HA -0.081 4.445 4.527 -0.002 0.000 0.301 325 F C 2.526 178.488 175.800 0.269 0.000 1.082 325 F CA 0.668 58.791 58.000 0.206 0.000 1.313 325 F CB -0.320 38.821 39.000 0.235 0.000 1.024 325 F HN 0.039 nan 8.300 nan 0.000 0.495 326 K N 0.469 121.062 120.400 0.321 0.000 2.113 326 K HA -0.199 4.120 4.320 -0.002 0.000 0.208 326 K C 1.859 178.648 176.600 0.316 0.000 1.047 326 K CA 1.785 58.207 56.287 0.224 0.000 0.928 326 K CB -0.278 32.311 32.500 0.148 0.000 0.716 326 K HN 0.297 nan 8.250 nan 0.000 0.446 327 S N -0.379 115.460 115.700 0.232 0.000 2.597 327 S HA 0.163 4.632 4.470 -0.002 0.000 0.224 327 S C 0.580 175.238 174.600 0.096 0.000 0.955 327 S CA -0.407 57.898 58.200 0.174 0.000 0.933 327 S CB 0.334 63.564 63.200 0.049 0.000 0.788 327 S HN 0.009 nan 8.310 nan 0.000 0.488 328 K N 1.975 122.475 120.400 0.167 0.000 3.283 328 K HA 0.505 4.824 4.320 -0.002 0.000 0.249 328 K C -0.426 175.833 176.600 -0.568 0.000 1.008 328 K CA -0.063 56.110 56.287 -0.190 0.000 1.687 328 K CB -0.397 31.831 32.500 -0.455 0.000 2.788 328 K HN 0.563 nan 8.250 nan 0.000 0.849 329 D N -3.372 116.640 120.400 -0.647 0.000 2.596 329 D HA 0.313 4.952 4.640 -0.002 0.000 0.262 329 D C 0.777 176.820 176.300 -0.428 0.000 1.210 329 D CA -0.721 52.562 54.000 -1.195 0.000 0.873 329 D CB 0.521 40.978 40.800 -0.572 0.000 1.408 329 D HN 0.325 nan 8.370 nan 0.000 0.441 330 G N -0.608 108.031 108.800 -0.268 0.000 2.516 330 G HA2 -0.075 3.884 3.960 -0.002 0.000 0.221 330 G HA3 -0.075 3.884 3.960 -0.002 0.000 0.221 330 G C 1.124 176.159 174.900 0.226 0.000 1.107 330 G CA 0.991 46.258 45.100 0.278 0.000 0.747 330 G HN 0.619 nan 8.290 nan 0.000 0.567 331 A N -0.592 122.307 122.820 0.132 0.000 1.956 331 A HA 0.256 4.575 4.320 -0.002 0.000 0.212 331 A C 2.014 179.744 177.584 0.243 0.000 1.188 331 A CA 0.970 53.096 52.037 0.149 0.000 0.675 331 A CB -0.399 18.652 19.000 0.085 0.000 0.845 331 A HN 0.383 nan 8.150 nan 0.000 0.455 332 Y N 0.624 121.029 120.300 0.176 0.000 2.224 332 Y HA -0.178 4.370 4.550 -0.002 0.000 0.289 332 Y C 2.220 178.396 175.900 0.459 0.000 1.146 332 Y CA 1.886 60.201 58.100 0.358 0.000 1.182 332 Y CB -0.028 38.562 38.460 0.218 0.000 0.983 332 Y HN 0.088 nan 8.280 nan 0.000 0.524 333 V N 1.716 122.001 119.914 0.618 0.000 2.237 333 V HA -0.366 3.753 4.120 -0.002 0.000 0.245 333 V C 2.442 178.777 176.094 0.401 0.000 1.046 333 V CA 2.526 65.108 62.300 0.470 0.000 1.007 333 V CB -0.891 31.250 31.823 0.530 0.000 0.638 333 V HN 0.526 nan 8.190 nan 0.000 0.445 334 R N 0.493 121.235 120.500 0.404 0.000 2.159 334 R HA -0.185 4.154 4.340 -0.002 0.000 0.237 334 R C 2.054 178.447 176.300 0.155 0.000 1.131 334 R CA 2.133 58.428 56.100 0.326 0.000 0.982 334 R CB -0.435 29.950 30.300 0.142 0.000 0.868 334 R HN 0.558 nan 8.270 nan 0.000 0.453 335 E N -0.184 120.055 120.200 0.065 0.000 2.102 335 E HA -0.090 4.259 4.350 -0.002 0.000 0.190 335 E C 1.225 177.620 176.600 -0.342 0.000 0.971 335 E CA 0.947 57.243 56.400 -0.173 0.000 0.821 335 E CB 0.139 29.661 29.700 -0.295 0.000 0.777 335 E HN 0.610 nan 8.360 nan 0.000 0.460 336 H N -1.502 117.509 119.070 -0.099 0.000 2.451 336 H HA 0.065 4.620 4.556 -0.002 0.000 0.294 336 H C 1.303 176.600 175.328 -0.051 0.000 1.028 336 H CA 0.872 56.878 56.048 -0.070 0.000 1.349 336 H CB 0.022 29.761 29.762 -0.038 0.000 1.444 336 H HN 0.086 nan 8.280 nan 0.000 0.538 337 F N 0.174 119.963 119.950 -0.268 0.000 2.084 337 F HA 0.022 4.548 4.527 -0.002 0.000 0.283 337 F C 1.616 177.223 175.800 -0.322 0.000 1.141 337 F CA 0.932 58.609 58.000 -0.538 0.000 1.146 337 F CB -0.794 37.643 39.000 -0.938 0.000 1.035 337 F HN -0.010 nan 8.300 nan 0.000 0.485 338 F N 0.897 120.740 119.950 -0.178 0.000 2.171 338 F HA -0.047 4.479 4.527 -0.002 0.000 0.300 338 F C 2.597 178.269 175.800 -0.213 0.000 1.090 338 F CA 1.236 59.093 58.000 -0.238 0.000 1.293 338 F CB -1.241 37.695 39.000 -0.106 0.000 1.013 338 F HN 0.161 nan 8.300 nan 0.000 0.486 339 G N -0.490 108.311 108.800 0.001 0.000 2.653 339 G HA2 -0.259 3.700 3.960 -0.002 0.000 0.212 339 G HA3 -0.259 3.700 3.960 -0.002 0.000 0.212 339 G C 1.529 176.310 174.900 -0.198 0.000 1.138 339 G CA 0.576 45.619 45.100 -0.095 0.000 0.782 339 G HN 0.279 nan 8.290 nan 0.000 0.535 340 K N -0.669 119.549 120.400 -0.304 0.000 2.057 340 K HA 0.016 4.335 4.320 -0.002 0.000 0.206 340 K C -0.298 175.848 176.600 -0.756 0.000 1.050 340 K CA 0.661 56.601 56.287 -0.579 0.000 0.935 340 K CB -0.080 31.960 32.500 -0.767 0.000 0.715 340 K HN 0.393 nan 8.250 nan 0.000 0.439 341 Y N -0.869 119.371 120.300 -0.101 0.000 2.406 341 Y HA 0.250 4.799 4.550 -0.002 0.000 0.340 341 Y C -1.870 173.996 175.900 -0.057 0.000 0.975 341 Y CA -2.624 55.432 58.100 -0.074 0.000 1.056 341 Y CB 1.978 40.390 38.460 -0.079 0.000 1.210 341 Y HN -0.060 nan 8.280 nan 0.000 0.448 342 P HA -0.187 nan 4.420 nan 0.000 0.217 342 P C 0.446 177.771 177.300 0.042 0.000 1.148 342 P CA 1.669 64.793 63.100 0.039 0.000 0.828 342 P CB 0.468 32.184 31.700 0.027 0.000 0.783 343 E N -0.208 120.030 120.200 0.063 0.000 2.110 343 E HA -0.142 4.207 4.350 -0.002 0.000 0.193 343 E C 2.112 178.732 176.600 0.034 0.000 0.988 343 E CA 2.225 58.643 56.400 0.030 0.000 0.804 343 E CB -1.266 28.436 29.700 0.003 0.000 0.745 343 E HN 0.444 nan 8.360 nan 0.000 0.458 344 T N -1.224 113.379 114.554 0.083 0.000 2.894 344 T HA 0.135 4.484 4.350 -0.002 0.000 0.258 344 T C 2.152 176.914 174.700 0.103 0.000 1.043 344 T CA 0.653 62.821 62.100 0.114 0.000 1.141 344 T CB -0.394 68.547 68.868 0.121 0.000 0.873 344 T HN 0.171 nan 8.240 nan 0.000 0.449 345 A N 1.895 124.752 122.820 0.061 0.000 1.972 345 A HA 0.320 4.639 4.320 -0.002 0.000 0.219 345 A C 2.665 180.200 177.584 -0.081 0.000 1.169 345 A CA 1.685 53.721 52.037 -0.002 0.000 0.635 345 A CB -1.216 17.777 19.000 -0.011 0.000 0.810 345 A HN 0.701 nan 8.150 nan 0.000 0.446 346 A N -1.174 121.614 122.820 -0.054 0.000 2.066 346 A HA 0.160 4.479 4.320 -0.002 0.000 0.218 346 A C 1.913 179.432 177.584 -0.109 0.000 1.157 346 A CA 1.214 53.214 52.037 -0.062 0.000 0.670 346 A CB -0.350 18.633 19.000 -0.027 0.000 0.804 346 A HN 0.383 nan 8.150 nan 0.000 0.453 347 L N -0.166 120.962 121.223 -0.159 0.000 2.056 347 L HA -0.096 4.243 4.340 -0.002 0.000 0.207 347 L C 2.298 178.845 176.870 -0.538 0.000 1.078 347 L CA 2.101 56.790 54.840 -0.252 0.000 0.749 347 L CB -0.284 41.650 42.059 -0.209 0.000 0.901 347 L HN 0.399 nan 8.230 nan 0.000 0.433 348 V N -4.468 115.006 119.914 -0.734 0.000 3.596 348 V HA 0.351 4.470 4.120 -0.002 0.000 0.289 348 V C 2.188 178.085 176.094 -0.329 0.000 1.336 348 V CA 0.445 62.158 62.300 -0.979 0.000 1.137 348 V CB -0.964 30.053 31.823 -1.344 0.000 0.966 348 V HN 0.209 nan 8.190 nan 0.000 0.428 349 A N 2.592 125.297 122.820 -0.191 0.000 1.892 349 A HA -0.258 4.061 4.320 -0.002 0.000 0.218 349 A C 1.797 179.403 177.584 0.036 0.000 1.188 349 A CA 2.197 54.199 52.037 -0.059 0.000 0.631 349 A CB -0.748 18.227 19.000 -0.041 0.000 0.822 349 A HN 0.789 nan 8.150 nan 0.000 0.447 350 D N -2.579 117.891 120.400 0.117 0.000 2.413 350 D HA 0.084 4.723 4.640 -0.002 0.000 0.237 350 D C -0.686 175.802 176.300 0.314 0.000 1.171 350 D CA -0.174 53.936 54.000 0.182 0.000 0.839 350 D CB -0.272 40.627 40.800 0.165 0.000 0.950 350 D HN 0.474 nan 8.370 nan 0.000 0.499 351 W N 1.363 122.595 121.300 -0.112 0.000 2.736 351 W HA 0.309 4.968 4.660 -0.002 0.000 0.335 351 W C 0.348 176.817 176.519 -0.083 0.000 1.059 351 W CA -1.136 56.139 57.345 -0.116 0.000 1.226 351 W CB 1.384 30.732 29.460 -0.187 0.000 1.416 351 W HN -0.214 nan 8.180 nan 0.000 0.505 352 T N -1.222 113.391 114.554 0.098 0.000 2.907 352 T HA 0.081 4.430 4.350 -0.002 0.000 0.298 352 T C 0.856 175.624 174.700 0.115 0.000 1.017 352 T CA -0.346 61.792 62.100 0.064 0.000 1.118 352 T CB 1.090 69.961 68.868 0.005 0.000 0.948 352 T HN 0.440 nan 8.240 nan 0.000 0.531 353 D N 1.844 122.302 120.400 0.097 0.000 2.271 353 D HA -0.123 4.516 4.640 -0.002 0.000 0.207 353 D C 1.576 177.977 176.300 0.168 0.000 0.983 353 D CA 1.383 55.457 54.000 0.123 0.000 0.878 353 D CB 0.225 41.069 40.800 0.073 0.000 0.920 353 D HN 0.792 nan 8.370 nan 0.000 0.479 354 E N 0.069 120.347 120.200 0.130 0.000 2.170 354 E HA -0.053 4.296 4.350 -0.002 0.000 0.191 354 E C 2.021 178.725 176.600 0.173 0.000 0.981 354 E CA 0.335 56.829 56.400 0.158 0.000 0.830 354 E CB 0.132 29.882 29.700 0.083 0.000 0.775 354 E HN 0.262 nan 8.360 nan 0.000 0.470 355 Q N -0.004 119.865 119.800 0.114 0.000 2.230 355 Q HA -0.035 4.304 4.340 -0.002 0.000 0.202 355 Q C 1.910 178.071 176.000 0.268 0.000 0.963 355 Q CA 0.692 56.529 55.803 0.058 0.000 0.866 355 Q CB 0.185 28.820 28.738 -0.171 0.000 0.931 355 Q HN 0.316 nan 8.270 nan 0.000 0.452 356 I N -0.603 120.172 120.570 0.343 0.000 2.233 356 I HA -0.225 3.944 4.170 -0.002 0.000 0.243 356 I C 1.943 178.267 176.117 0.346 0.000 1.093 356 I CA 0.817 62.316 61.300 0.330 0.000 1.380 356 I CB -0.176 37.985 38.000 0.268 0.000 1.067 356 I HN 0.454 nan 8.210 nan 0.000 0.413 357 W N 1.255 122.641 121.300 0.144 0.000 2.611 357 W HA -0.085 4.574 4.660 -0.002 0.000 0.251 357 W C 2.049 178.642 176.519 0.124 0.000 1.265 357 W CA 0.878 58.307 57.345 0.140 0.000 1.295 357 W CB 0.273 29.802 29.460 0.115 0.000 1.129 357 W HN 0.136 nan 8.180 nan 0.000 0.630 358 A N 0.250 123.172 122.820 0.170 0.000 2.123 358 A HA 0.070 4.389 4.320 -0.002 0.000 0.214 358 A C 0.941 178.546 177.584 0.035 0.000 1.152 358 A CA 0.134 52.211 52.037 0.067 0.000 0.728 358 A CB -0.638 18.398 19.000 0.061 0.000 0.814 358 A HN 0.128 nan 8.150 nan 0.000 0.464 359 L N 1.633 122.864 121.223 0.014 0.000 2.513 359 L HA 0.055 4.394 4.340 -0.002 0.000 0.272 359 L C 0.161 177.189 176.870 0.264 0.000 1.187 359 L CA -0.212 54.600 54.840 -0.046 0.000 0.895 359 L CB -0.044 41.720 42.059 -0.491 0.000 1.147 359 L HN 0.281 nan 8.230 nan 0.000 0.483 360 N N 2.968 121.933 118.700 0.441 0.000 2.432 360 N HA 0.420 5.159 4.740 -0.002 0.000 0.292 360 N C -0.571 175.261 175.510 0.537 0.000 1.193 360 N CA -0.713 52.573 53.050 0.393 0.000 0.878 360 N CB 1.481 40.114 38.487 0.243 0.000 1.252 360 N HN 0.393 nan 8.380 nan 0.000 0.520 361 R N -0.390 120.279 120.500 0.282 0.000 2.490 361 R HA 0.267 4.606 4.340 -0.002 0.000 0.278 361 R C 1.300 177.637 176.300 0.062 0.000 1.069 361 R CA -0.227 55.914 56.100 0.069 0.000 1.080 361 R CB 0.416 30.548 30.300 -0.280 0.000 1.030 361 R HN 0.738 nan 8.270 nan 0.000 0.491 362 G N 1.659 110.427 108.800 -0.053 0.000 2.475 362 G HA2 -0.264 3.694 3.960 -0.002 0.000 0.220 362 G HA3 -0.264 3.694 3.960 -0.002 0.000 0.220 362 G C 1.268 176.117 174.900 -0.086 0.000 1.125 362 G CA 0.857 45.932 45.100 -0.042 0.000 0.755 362 G HN 0.754 nan 8.290 nan 0.000 0.565 363 G N -0.968 107.710 108.800 -0.204 0.000 2.708 363 G HA2 0.006 3.965 3.960 -0.002 0.000 0.210 363 G HA3 0.006 3.965 3.960 -0.002 0.000 0.210 363 G C 1.132 175.773 174.900 -0.433 0.000 1.141 363 G CA 0.627 45.545 45.100 -0.303 0.000 0.788 363 G HN 0.626 nan 8.290 nan 0.000 0.531 364 H N -1.537 117.450 119.070 -0.138 0.000 2.755 364 H HA 0.197 4.752 4.556 -0.002 0.000 0.273 364 H C -0.333 174.962 175.328 -0.056 0.000 1.055 364 H CA -0.426 55.514 56.048 -0.179 0.000 1.191 364 H CB 0.941 30.503 29.762 -0.332 0.000 1.536 364 H HN 0.128 nan 8.280 nan 0.000 0.529 365 D N 0.786 121.225 120.400 0.066 0.000 2.392 365 D HA 0.096 4.735 4.640 -0.002 0.000 0.228 365 D C -1.885 174.437 176.300 0.036 0.000 1.074 365 D CA -2.402 51.637 54.000 0.064 0.000 0.838 365 D CB 1.834 42.693 40.800 0.098 0.000 1.067 365 D HN 0.006 nan 8.370 nan 0.000 0.511 366 P HA -0.168 nan 4.420 nan 0.000 0.216 366 P C 1.071 178.366 177.300 -0.009 0.000 1.154 366 P CA 1.441 64.509 63.100 -0.052 0.000 0.865 366 P CB 0.474 31.987 31.700 -0.312 0.000 0.789 367 K N -0.351 119.981 120.400 -0.113 0.000 2.026 367 K HA -0.137 4.182 4.320 -0.002 0.000 0.208 367 K C 2.011 178.738 176.600 0.211 0.000 1.048 367 K CA 1.311 57.639 56.287 0.069 0.000 0.929 367 K CB -0.233 32.280 32.500 0.022 0.000 0.713 367 K HN 0.021 nan 8.250 nan 0.000 0.439 368 K N 0.685 121.170 120.400 0.142 0.000 2.148 368 K HA -0.064 4.255 4.320 -0.002 0.000 0.204 368 K C 2.094 178.777 176.600 0.138 0.000 1.050 368 K CA 1.153 57.516 56.287 0.127 0.000 0.942 368 K CB -0.227 32.323 32.500 0.083 0.000 0.724 368 K HN 0.215 nan 8.250 nan 0.000 0.446 369 I N -0.107 120.571 120.570 0.181 0.000 2.233 369 I HA -0.280 3.889 4.170 -0.002 0.000 0.243 369 I C 2.427 178.779 176.117 0.391 0.000 1.093 369 I CA 1.023 62.471 61.300 0.245 0.000 1.380 369 I CB -0.350 37.794 38.000 0.240 0.000 1.067 369 I HN 0.010 nan 8.210 nan 0.000 0.413 370 Y N 1.804 122.318 120.300 0.356 0.000 2.128 370 Y HA -0.344 4.205 4.550 -0.002 0.000 0.284 370 Y C 2.520 178.626 175.900 0.343 0.000 1.154 370 Y CA 1.562 59.939 58.100 0.462 0.000 1.149 370 Y CB -0.404 38.354 38.460 0.496 0.000 0.976 370 Y HN 0.138 nan 8.280 nan 0.000 0.505 371 A N 0.556 123.566 122.820 0.315 0.000 1.892 371 A HA -0.219 4.100 4.320 -0.002 0.000 0.218 371 A C 2.442 180.019 177.584 -0.011 0.000 1.188 371 A CA 2.335 54.461 52.037 0.148 0.000 0.631 371 A CB -1.617 17.477 19.000 0.156 0.000 0.822 371 A HN 0.647 nan 8.150 nan 0.000 0.447 372 A N -1.464 121.329 122.820 -0.046 0.000 1.902 372 A HA 0.010 4.329 4.320 -0.002 0.000 0.217 372 A C 1.976 179.339 177.584 -0.370 0.000 1.181 372 A CA 1.515 53.423 52.037 -0.215 0.000 0.623 372 A CB -0.722 18.104 19.000 -0.290 0.000 0.818 372 A HN 0.481 nan 8.150 nan 0.000 0.443 373 F N -0.213 119.507 119.950 -0.383 0.000 2.325 373 F HA -0.045 4.481 4.527 -0.002 0.000 0.299 373 F C 2.277 177.706 175.800 -0.619 0.000 1.090 373 F CA 1.574 59.156 58.000 -0.697 0.000 1.392 373 F CB 0.039 38.199 39.000 -1.400 0.000 1.053 373 F HN 0.102 nan 8.300 nan 0.000 0.521 374 K N 1.301 121.571 120.400 -0.216 0.000 2.025 374 K HA -0.153 4.166 4.320 -0.002 0.000 0.207 374 K C 1.995 178.569 176.600 -0.044 0.000 1.049 374 K CA 1.456 57.725 56.287 -0.029 0.000 0.933 374 K CB -0.441 31.949 32.500 -0.183 0.000 0.714 374 K HN 0.073 nan 8.250 nan 0.000 0.438 375 K N -0.262 120.085 120.400 -0.089 0.000 2.097 375 K HA -0.076 4.243 4.320 -0.002 0.000 0.206 375 K C 1.846 178.384 176.600 -0.104 0.000 1.049 375 K CA 1.208 57.448 56.287 -0.079 0.000 0.933 375 K CB -0.187 32.261 32.500 -0.086 0.000 0.717 375 K HN 0.179 nan 8.250 nan 0.000 0.442 376 A N 1.800 124.523 122.820 -0.161 0.000 1.877 376 A HA -0.249 4.070 4.320 -0.002 0.000 0.216 376 A C 2.013 179.530 177.584 -0.111 0.000 1.186 376 A CA 1.829 53.761 52.037 -0.175 0.000 0.620 376 A CB -0.676 18.166 19.000 -0.263 0.000 0.822 376 A HN 0.654 nan 8.150 nan 0.000 0.443 377 Q N -0.741 119.028 119.800 -0.052 0.000 2.369 377 Q HA -0.061 4.278 4.340 -0.002 0.000 0.206 377 Q C 1.377 177.376 176.000 -0.001 0.000 0.963 377 Q CA 1.580 57.388 55.803 0.008 0.000 0.894 377 Q CB -0.229 28.590 28.738 0.135 0.000 0.965 377 Q HN 0.741 nan 8.270 nan 0.000 0.475 378 E N 0.788 120.978 120.200 -0.016 0.000 2.190 378 E HA 0.039 4.388 4.350 -0.002 0.000 0.191 378 E C -0.130 176.446 176.600 -0.041 0.000 0.978 378 E CA 0.507 56.898 56.400 -0.016 0.000 0.839 378 E CB 0.472 30.166 29.700 -0.009 0.000 0.787 378 E HN 0.246 nan 8.360 nan 0.000 0.473 379 T N 2.629 117.144 114.554 -0.065 0.000 2.888 379 T HA 0.090 4.439 4.350 -0.002 0.000 0.301 379 T C 0.035 174.679 174.700 -0.094 0.000 1.001 379 T CA 0.285 62.336 62.100 -0.082 0.000 1.147 379 T CB 0.590 69.395 68.868 -0.104 0.000 0.931 379 T HN -0.089 nan 8.240 nan 0.000 0.541 380 K N 1.245 121.593 120.400 -0.087 0.000 2.350 380 K HA 0.621 4.940 4.320 -0.002 0.000 0.241 380 K C 1.132 177.670 176.600 -0.104 0.000 0.994 380 K CA -0.681 55.551 56.287 -0.092 0.000 0.839 380 K CB 1.900 34.361 32.500 -0.066 0.000 1.244 380 K HN 0.741 nan 8.250 nan 0.000 0.443 381 G N 0.763 109.496 108.800 -0.112 0.000 2.241 381 G HA2 -0.274 3.685 3.960 -0.002 0.000 0.244 381 G HA3 -0.274 3.685 3.960 -0.002 0.000 0.244 381 G C -0.042 174.761 174.900 -0.161 0.000 0.998 381 G CA 0.975 46.005 45.100 -0.116 0.000 0.621 381 G HN 0.661 nan 8.290 nan 0.000 0.519 382 K N -0.820 119.454 120.400 -0.211 0.000 2.615 382 K HA 0.773 5.092 4.320 -0.002 0.000 0.291 382 K C -0.328 176.015 176.600 -0.428 0.000 1.017 382 K CA -0.263 55.835 56.287 -0.314 0.000 0.882 382 K CB 0.873 33.217 32.500 -0.260 0.000 1.522 382 K HN 1.276 nan 8.250 nan 0.000 0.412 383 A N 0.786 123.165 122.820 -0.735 0.000 2.304 383 A HA 0.569 4.888 4.320 -0.002 0.000 0.271 383 A C -0.495 176.715 177.584 -0.624 0.000 1.091 383 A CA -0.159 51.315 52.037 -0.939 0.000 0.812 383 A CB 0.537 18.398 19.000 -1.898 0.000 1.056 383 A HN 0.599 nan 8.150 nan 0.000 0.489 384 T N 0.477 114.811 114.554 -0.365 0.000 2.863 384 T HA 0.515 4.864 4.350 -0.002 0.000 0.285 384 T C -0.972 173.781 174.700 0.089 0.000 1.009 384 T CA -0.327 61.716 62.100 -0.096 0.000 0.989 384 T CB 1.419 70.187 68.868 -0.168 0.000 1.004 384 T HN 0.940 nan 8.240 nan 0.000 0.455 385 V N 4.893 124.861 119.914 0.091 0.000 2.487 385 V HA 0.634 4.753 4.120 -0.002 0.000 0.298 385 V C -1.102 174.838 176.094 -0.256 0.000 1.028 385 V CA -0.887 61.357 62.300 -0.093 0.000 0.860 385 V CB 1.017 32.544 31.823 -0.494 0.000 0.991 385 V HN 0.846 nan 8.190 nan 0.000 0.427 386 I N 7.579 127.957 120.570 -0.320 0.000 2.330 386 I HA 0.378 4.547 4.170 -0.002 0.000 0.289 386 I C -0.434 175.473 176.117 -0.350 0.000 1.001 386 I CA -0.383 60.685 61.300 -0.387 0.000 1.193 386 I CB 1.469 39.120 38.000 -0.582 0.000 1.345 386 I HN 0.422 nan 8.210 nan 0.000 0.461 387 L N 7.070 128.099 121.223 -0.323 0.000 2.288 387 L HA 0.513 4.852 4.340 -0.002 0.000 0.283 387 L C 0.448 177.151 176.870 -0.278 0.000 1.072 387 L CA -0.428 54.235 54.840 -0.296 0.000 0.862 387 L CB 0.793 42.674 42.059 -0.296 0.000 1.245 387 L HN 0.626 nan 8.230 nan 0.000 0.432 388 A N 2.852 125.531 122.820 -0.236 0.000 2.279 388 A HA 0.207 4.526 4.320 -0.002 0.000 0.306 388 A C -0.260 177.221 177.584 -0.172 0.000 1.300 388 A CA -0.336 51.578 52.037 -0.205 0.000 0.925 388 A CB -0.152 18.747 19.000 -0.168 0.000 1.152 388 A HN 0.763 nan 8.150 nan 0.000 0.544 389 H N 3.026 121.884 119.070 -0.353 0.000 2.944 389 H HA 0.352 4.906 4.556 -0.002 0.000 0.278 389 H C 0.323 175.463 175.328 -0.313 0.000 1.083 389 H CA 0.737 56.558 56.048 -0.379 0.000 1.479 389 H CB 0.486 29.891 29.762 -0.594 0.000 1.486 389 H HN 0.802 nan 8.280 nan 0.000 0.493 390 T N 2.143 116.532 114.554 -0.276 0.000 2.864 390 T HA 0.448 4.797 4.350 -0.002 0.000 0.289 390 T C -0.408 174.260 174.700 -0.052 0.000 1.082 390 T CA -0.974 60.953 62.100 -0.289 0.000 1.009 390 T CB 1.674 70.329 68.868 -0.355 0.000 1.234 390 T HN 0.330 nan 8.240 nan 0.000 0.526 391 I N 1.294 122.036 120.570 0.287 0.000 2.330 391 I HA 0.409 4.578 4.170 -0.002 0.000 0.289 391 I C 0.267 176.529 176.117 0.241 0.000 1.001 391 I CA -0.622 60.804 61.300 0.209 0.000 1.193 391 I CB 1.520 39.648 38.000 0.212 0.000 1.345 391 I HN 0.629 nan 8.210 nan 0.000 0.461 392 K N 4.839 125.341 120.400 0.171 0.000 2.412 392 K HA 0.374 4.693 4.320 -0.002 0.000 0.281 392 K C 0.969 177.692 176.600 0.206 0.000 1.027 392 K CA 0.702 57.097 56.287 0.180 0.000 0.989 392 K CB 0.403 32.989 32.500 0.143 0.000 0.935 392 K HN 0.868 nan 8.250 nan 0.000 0.475 393 G N 3.358 112.296 108.800 0.230 0.000 2.246 393 G HA2 -0.316 3.643 3.960 -0.002 0.000 0.273 393 G HA3 -0.316 3.643 3.960 -0.002 0.000 0.273 393 G C -0.436 174.618 174.900 0.257 0.000 1.055 393 G CA 0.299 45.532 45.100 0.222 0.000 0.851 393 G HN 0.709 nan 8.290 nan 0.000 0.500 394 Y N 0.420 120.819 120.300 0.166 0.000 2.721 394 Y HA 0.318 4.867 4.550 -0.002 0.000 0.329 394 Y C 1.535 177.594 175.900 0.265 0.000 1.211 394 Y CA 0.931 59.122 58.100 0.151 0.000 1.512 394 Y CB 0.472 39.023 38.460 0.152 0.000 1.249 394 Y HN 1.481 nan 8.280 nan 0.000 0.549 395 G N 5.318 113.956 108.800 -0.271 0.000 2.166 395 G HA2 -0.331 3.628 3.960 -0.002 0.000 0.260 395 G HA3 -0.331 3.628 3.960 -0.002 0.000 0.260 395 G C 0.591 175.650 174.900 0.265 0.000 0.986 395 G CA 0.691 45.701 45.100 -0.151 0.000 0.683 395 G HN 0.696 nan 8.290 nan 0.000 0.527 396 M N -0.234 119.499 119.600 0.222 0.000 2.414 396 M HA 0.310 4.789 4.480 -0.002 0.000 0.251 396 M C 2.363 178.665 176.300 0.004 0.000 1.116 396 M CA 0.804 56.230 55.300 0.210 0.000 1.056 396 M CB 0.103 32.803 32.600 0.167 0.000 1.388 396 M HN 0.793 nan 8.290 nan 0.000 0.487 397 G N 2.638 111.429 108.800 -0.014 0.000 2.723 397 G HA2 -0.439 3.520 3.960 -0.002 0.000 0.356 397 G HA3 -0.439 3.520 3.960 -0.002 0.000 0.356 397 G C 0.615 175.441 174.900 -0.122 0.000 1.164 397 G CA 1.274 46.293 45.100 -0.135 0.000 0.939 397 G HN 0.535 nan 8.290 nan 0.000 0.570 398 D N 1.886 122.150 120.400 -0.226 0.000 2.191 398 D HA -0.034 4.605 4.640 -0.002 0.000 0.195 398 D C 1.892 178.165 176.300 -0.044 0.000 1.003 398 D CA 1.828 55.759 54.000 -0.115 0.000 0.867 398 D CB -0.736 39.988 40.800 -0.127 0.000 0.926 398 D HN 0.958 nan 8.370 nan 0.000 0.450 399 A N 0.999 123.802 122.820 -0.028 0.000 2.256 399 A HA 0.553 4.872 4.320 -0.002 0.000 0.276 399 A C 0.471 178.083 177.584 0.047 0.000 1.259 399 A CA 0.267 52.319 52.037 0.025 0.000 0.813 399 A CB 0.251 19.284 19.000 0.055 0.000 1.200 399 A HN 0.311 nan 8.150 nan 0.000 0.506 415 D N -0.061 120.376 120.400 0.063 0.000 2.162 415 D HA 0.169 4.808 4.640 -0.002 0.000 0.203 415 D C 1.786 178.151 176.300 0.108 0.000 0.967 415 D CA 1.723 55.767 54.000 0.074 0.000 0.840 415 D CB -0.120 40.710 40.800 0.049 0.000 0.972 415 D HN 0.570 nan 8.370 nan 0.000 0.482 416 G N 0.208 109.061 108.800 0.089 0.000 2.421 416 G HA2 -0.139 3.820 3.960 -0.002 0.000 0.217 416 G HA3 -0.139 3.820 3.960 -0.002 0.000 0.217 416 G C 1.785 176.795 174.900 0.183 0.000 1.143 416 G CA 0.369 45.535 45.100 0.111 0.000 0.784 416 G HN 0.208 nan 8.290 nan 0.000 0.541 417 V N 0.290 120.292 119.914 0.146 0.000 2.427 417 V HA -0.066 4.053 4.120 -0.002 0.000 0.248 417 V C 2.821 179.091 176.094 0.293 0.000 1.051 417 V CA 1.547 63.957 62.300 0.183 0.000 1.048 417 V CB -0.362 31.525 31.823 0.107 0.000 0.666 417 V HN 0.279 nan 8.190 nan 0.000 0.456 418 R N -1.014 119.616 120.500 0.217 0.000 2.115 418 R HA -0.161 4.178 4.340 -0.002 0.000 0.230 418 R C 2.403 178.803 176.300 0.166 0.000 1.111 418 R CA 1.374 57.581 56.100 0.179 0.000 0.976 418 R CB -0.436 29.936 30.300 0.120 0.000 0.870 418 R HN 0.686 nan 8.270 nan 0.000 0.445 419 H N 1.255 120.390 119.070 0.107 0.000 2.293 419 H HA -0.158 4.397 4.556 -0.002 0.000 0.300 419 H C 2.075 177.465 175.328 0.103 0.000 1.082 419 H CA 2.117 58.212 56.048 0.077 0.000 1.308 419 H CB -0.129 29.671 29.762 0.063 0.000 1.375 419 H HN 0.293 nan 8.280 nan 0.000 0.495 420 I N -0.288 120.387 120.570 0.175 0.000 2.493 420 I HA -0.119 4.050 4.170 -0.002 0.000 0.254 420 I C 2.707 179.000 176.117 0.293 0.000 1.160 420 I CA 1.047 62.496 61.300 0.248 0.000 1.445 420 I CB -0.384 37.901 38.000 0.476 0.000 1.086 420 I HN -0.011 nan 8.210 nan 0.000 0.433 421 R N 1.459 122.127 120.500 0.281 0.000 2.073 421 R HA -0.179 4.160 4.340 -0.002 0.000 0.234 421 R C 1.704 177.990 176.300 -0.023 0.000 1.134 421 R CA 2.354 58.505 56.100 0.085 0.000 0.952 421 R CB -0.712 29.590 30.300 0.002 0.000 0.850 421 R HN 0.486 nan 8.270 nan 0.000 0.433 422 D N -0.029 120.336 120.400 -0.058 0.000 2.097 422 D HA -0.160 4.479 4.640 -0.002 0.000 0.197 422 D C 1.960 178.144 176.300 -0.192 0.000 0.984 422 D CA 0.934 54.867 54.000 -0.112 0.000 0.826 422 D CB -0.397 40.338 40.800 -0.110 0.000 0.973 422 D HN 0.063 nan 8.370 nan 0.000 0.460 423 R N 0.556 120.844 120.500 -0.354 0.000 2.113 423 R HA -0.139 4.200 4.340 -0.002 0.000 0.244 423 R C 1.430 177.337 176.300 -0.655 0.000 1.142 423 R CA 1.370 57.104 56.100 -0.609 0.000 0.953 423 R CB -0.860 28.886 30.300 -0.922 0.000 0.860 423 R HN 0.221 nan 8.270 nan 0.000 0.438 424 F N 0.457 120.366 119.950 -0.069 0.000 2.647 424 F HA 0.338 4.864 4.527 -0.002 0.000 0.300 424 F C 0.128 175.918 175.800 -0.017 0.000 1.106 424 F CA -0.452 57.541 58.000 -0.011 0.000 1.313 424 F CB 0.070 39.102 39.000 0.054 0.000 1.007 424 F HN 0.003 nan 8.300 nan 0.000 0.536 425 N N 0.960 119.681 118.700 0.036 0.000 2.705 425 N HA -0.166 4.573 4.740 -0.002 0.000 0.255 425 N C -0.518 174.990 175.510 -0.004 0.000 1.008 425 N CA 0.277 53.326 53.050 -0.001 0.000 0.742 425 N CB -1.273 37.217 38.487 0.006 0.000 0.906 425 N HN 0.046 nan 8.380 nan 0.000 0.541 426 V N 1.643 121.522 119.914 -0.057 0.000 2.572 426 V HA 0.122 4.241 4.120 -0.002 0.000 0.291 426 V C -1.236 174.703 176.094 -0.258 0.000 1.039 426 V CA -0.840 61.347 62.300 -0.188 0.000 1.055 426 V CB 1.026 32.581 31.823 -0.448 0.000 0.969 426 V HN 0.145 nan 8.190 nan 0.000 0.482 427 P HA 0.194 nan 4.420 nan 0.000 0.241 427 P C -0.730 176.435 177.300 -0.225 0.000 1.760 427 P CA 0.209 63.221 63.100 -0.147 0.000 1.081 427 P CB 0.138 31.816 31.700 -0.037 0.000 1.975 428 V N 1.735 121.469 119.914 -0.301 0.000 2.577 428 V HA 0.248 4.367 4.120 -0.002 0.000 0.303 428 V C 0.643 176.637 176.094 -0.166 0.000 1.042 428 V CA -0.598 61.535 62.300 -0.278 0.000 0.872 428 V CB 2.149 33.663 31.823 -0.516 0.000 0.998 428 V HN 0.410 nan 8.190 nan 0.000 0.423 429 S N 2.070 117.717 115.700 -0.087 0.000 2.614 429 S HA 0.228 4.697 4.470 -0.002 0.000 0.265 429 S C 0.672 175.255 174.600 -0.028 0.000 1.303 429 S CA -0.356 57.814 58.200 -0.050 0.000 1.000 429 S CB 1.078 64.260 63.200 -0.029 0.000 0.935 429 S HN 0.663 nan 8.310 nan 0.000 0.551 430 D N 1.268 121.659 120.400 -0.016 0.000 2.218 430 D HA 0.011 4.650 4.640 -0.002 0.000 0.204 430 D C 2.041 178.347 176.300 0.010 0.000 0.976 430 D CA 1.599 55.600 54.000 0.002 0.000 0.853 430 D CB -0.633 40.168 40.800 0.002 0.000 0.939 430 D HN 0.715 nan 8.370 nan 0.000 0.481 431 A N 0.269 123.091 122.820 0.004 0.000 2.066 431 A HA -0.115 4.204 4.320 -0.002 0.000 0.218 431 A C 1.470 179.061 177.584 0.012 0.000 1.157 431 A CA 1.263 53.304 52.037 0.007 0.000 0.670 431 A CB 0.070 19.072 19.000 0.002 0.000 0.804 431 A HN 0.017 nan 8.150 nan 0.000 0.453 432 D N -1.202 119.208 120.400 0.016 0.000 2.423 432 D HA 0.110 4.749 4.640 -0.002 0.000 0.212 432 D C 1.681 178.017 176.300 0.060 0.000 1.060 432 D CA -0.152 53.865 54.000 0.028 0.000 0.872 432 D CB -0.135 40.678 40.800 0.022 0.000 1.012 432 D HN 0.367 nan 8.370 nan 0.000 0.503 433 I N 1.492 122.106 120.570 0.073 0.000 2.229 433 I HA -0.349 3.820 4.170 -0.002 0.000 0.250 433 I C 1.342 177.536 176.117 0.128 0.000 1.096 433 I CA 1.623 63.012 61.300 0.148 0.000 1.358 433 I CB 0.216 38.293 38.000 0.129 0.000 1.047 433 I HN -0.045 nan 8.210 nan 0.000 0.422 434 E N 0.565 120.806 120.200 0.067 0.000 2.268 434 E HA -0.199 4.150 4.350 -0.002 0.000 0.195 434 E C 1.714 178.320 176.600 0.011 0.000 0.995 434 E CA 0.807 57.229 56.400 0.036 0.000 0.836 434 E CB -0.131 29.582 29.700 0.022 0.000 0.763 434 E HN 0.485 nan 8.360 nan 0.000 0.491 435 K N 0.714 121.122 120.400 0.013 0.000 2.525 435 K HA 0.120 4.439 4.320 -0.002 0.000 0.192 435 K C -0.038 176.521 176.600 -0.069 0.000 1.029 435 K CA 0.091 56.364 56.287 -0.023 0.000 1.029 435 K CB -0.017 32.475 32.500 -0.015 0.000 0.814 435 K HN 0.035 nan 8.250 nan 0.000 0.503 436 L N 1.100 122.299 121.223 -0.041 0.000 3.762 436 L HA -0.155 4.184 4.340 -0.002 0.000 0.460 436 L C -2.219 174.514 176.870 -0.228 0.000 1.255 436 L CA -0.586 54.167 54.840 -0.145 0.000 0.783 436 L CB -1.538 40.378 42.059 -0.237 0.000 1.600 436 L HN 0.139 nan 8.230 nan 0.000 0.862 437 P HA 0.117 nan 4.420 nan 0.000 0.275 437 P C -0.511 176.840 177.300 0.085 0.000 1.228 437 P CA 0.060 63.147 63.100 -0.022 0.000 0.786 437 P CB 0.545 32.305 31.700 0.100 0.000 0.927 438 Y N 1.091 121.451 120.300 0.099 0.000 2.310 438 Y HA 0.355 4.904 4.550 -0.002 0.000 0.326 438 Y C 1.095 177.107 175.900 0.186 0.000 1.151 438 Y CA -0.827 57.312 58.100 0.065 0.000 1.195 438 Y CB 0.833 39.163 38.460 -0.216 0.000 1.210 438 Y HN 0.124 nan 8.280 nan 0.000 0.483 439 I N 2.678 123.482 120.570 0.389 0.000 2.437 439 I HA 0.367 4.536 4.170 -0.002 0.000 0.298 439 I C 0.025 176.171 176.117 0.049 0.000 0.984 439 I CA -0.380 60.998 61.300 0.129 0.000 1.214 439 I CB 1.694 39.668 38.000 -0.043 0.000 1.365 439 I HN 0.627 nan 8.210 nan 0.000 0.469 440 T N 1.907 116.381 114.554 -0.134 0.000 2.906 440 T HA 0.618 4.967 4.350 -0.002 0.000 0.295 440 T C -0.843 173.638 174.700 -0.366 0.000 1.075 440 T CA -0.702 61.248 62.100 -0.250 0.000 1.005 440 T CB 1.373 70.174 68.868 -0.111 0.000 1.136 440 T HN 0.213 nan 8.240 nan 0.000 0.498 441 F N 1.974 121.971 119.950 0.078 0.000 2.402 441 F HA 0.475 5.001 4.527 -0.002 0.000 0.355 441 F C -2.142 173.721 175.800 0.105 0.000 1.123 441 F CA -2.412 55.655 58.000 0.111 0.000 1.021 441 F CB 1.790 40.882 39.000 0.153 0.000 1.160 441 F HN 0.371 nan 8.300 nan 0.000 0.451 442 P HA -0.044 nan 4.420 nan 0.000 0.267 442 P C -0.427 176.746 177.300 -0.212 0.000 1.200 442 P CA -0.177 62.926 63.100 0.005 0.000 0.772 442 P CB 0.589 32.301 31.700 0.020 0.000 0.855 443 E N 1.114 121.032 120.200 -0.471 0.000 2.415 443 E HA 0.222 4.571 4.350 -0.002 0.000 0.263 443 E C 1.089 177.508 176.600 -0.301 0.000 0.995 443 E CA 0.896 56.799 56.400 -0.829 0.000 0.915 443 E CB -0.309 29.098 29.700 -0.489 0.000 0.951 443 E HN 0.758 nan 8.360 nan 0.000 0.449 444 G N 2.990 111.699 108.800 -0.152 0.000 2.259 444 G HA2 -0.295 3.664 3.960 -0.002 0.000 0.217 444 G HA3 -0.295 3.664 3.960 -0.002 0.000 0.217 444 G C 0.215 175.136 174.900 0.035 0.000 1.001 444 G CA 0.155 45.245 45.100 -0.018 0.000 0.627 444 G HN 0.778 nan 8.290 nan 0.000 0.501 445 S N 0.268 116.002 115.700 0.057 0.000 2.592 445 S HA 0.550 5.019 4.470 -0.002 0.000 0.271 445 S C 1.019 175.670 174.600 0.085 0.000 1.326 445 S CA 0.684 58.933 58.200 0.082 0.000 1.024 445 S CB 2.229 65.506 63.200 0.129 0.000 0.921 445 S HN 0.388 nan 8.310 nan 0.000 0.527 446 E N 1.217 121.433 120.200 0.027 0.000 2.070 446 E HA -0.235 4.114 4.350 -0.002 0.000 0.197 446 E C 1.655 178.235 176.600 -0.035 0.000 1.004 446 E CA 1.909 58.313 56.400 0.006 0.000 0.805 446 E CB -0.134 29.545 29.700 -0.034 0.000 0.744 446 E HN 0.856 nan 8.360 nan 0.000 0.451 447 E N -0.473 119.607 120.200 -0.200 0.000 2.051 447 E HA -0.212 4.137 4.350 -0.002 0.000 0.192 447 E C 2.001 178.464 176.600 -0.227 0.000 0.991 447 E CA 1.283 57.403 56.400 -0.466 0.000 0.799 447 E CB -0.303 28.553 29.700 -1.407 0.000 0.748 447 E HN 0.337 nan 8.360 nan 0.000 0.449 448 H N 0.288 119.299 119.070 -0.098 0.000 2.353 448 H HA -0.072 4.483 4.556 -0.002 0.000 0.300 448 H C 1.659 177.098 175.328 0.185 0.000 1.090 448 H CA 1.927 58.054 56.048 0.132 0.000 1.327 448 H CB 0.058 29.943 29.762 0.205 0.000 1.383 448 H HN 0.130 nan 8.280 nan 0.000 0.508 449 T N 0.330 115.040 114.554 0.259 0.000 2.674 449 T HA -0.200 4.149 4.350 -0.002 0.000 0.265 449 T C 1.813 176.582 174.700 0.114 0.000 1.039 449 T CA 1.632 63.853 62.100 0.202 0.000 1.150 449 T CB -0.813 68.155 68.868 0.166 0.000 0.864 449 T HN 0.415 nan 8.240 nan 0.000 0.427 450 Y N 1.416 121.698 120.300 -0.029 0.000 2.145 450 Y HA -0.110 4.439 4.550 -0.002 0.000 0.286 450 Y C 2.228 178.072 175.900 -0.094 0.000 1.145 450 Y CA 1.045 59.109 58.100 -0.059 0.000 1.148 450 Y CB -0.434 37.980 38.460 -0.077 0.000 0.981 450 Y HN 0.105 nan 8.280 nan 0.000 0.507 451 L N -0.251 120.990 121.223 0.030 0.000 2.013 451 L HA -0.284 4.055 4.340 -0.002 0.000 0.212 451 L C 2.002 178.729 176.870 -0.238 0.000 1.073 451 L CA 2.381 57.146 54.840 -0.125 0.000 0.753 451 L CB -0.779 41.138 42.059 -0.236 0.000 0.890 451 L HN 0.303 nan 8.230 nan 0.000 0.432 452 H N -1.129 117.890 119.070 -0.085 0.000 2.403 452 H HA 0.146 4.700 4.556 -0.002 0.000 0.298 452 H C 2.188 177.459 175.328 -0.095 0.000 1.059 452 H CA 0.963 56.990 56.048 -0.036 0.000 1.363 452 H CB -0.153 29.567 29.762 -0.069 0.000 1.410 452 H HN 0.510 nan 8.280 nan 0.000 0.528 453 A N 0.858 123.652 122.820 -0.043 0.000 1.902 453 A HA -0.212 4.107 4.320 -0.002 0.000 0.217 453 A C 2.089 179.540 177.584 -0.222 0.000 1.181 453 A CA 1.420 53.382 52.037 -0.125 0.000 0.623 453 A CB -0.200 18.703 19.000 -0.163 0.000 0.818 453 A HN 0.297 nan 8.150 nan 0.000 0.443 454 Q N -0.509 119.090 119.800 -0.335 0.000 2.079 454 Q HA -0.106 4.233 4.340 -0.002 0.000 0.200 454 Q C 2.220 178.083 176.000 -0.228 0.000 0.974 454 Q CA 1.112 56.705 55.803 -0.349 0.000 0.840 454 Q CB -0.429 28.044 28.738 -0.443 0.000 0.898 454 Q HN 0.494 nan 8.270 nan 0.000 0.430 455 R N 0.569 120.956 120.500 -0.189 0.000 2.075 455 R HA -0.075 4.264 4.340 -0.002 0.000 0.232 455 R C 2.144 178.276 176.300 -0.281 0.000 1.126 455 R CA 0.980 56.940 56.100 -0.232 0.000 0.963 455 R CB -0.526 29.558 30.300 -0.361 0.000 0.858 455 R HN 0.237 nan 8.270 nan 0.000 0.435 456 Q N 1.039 120.707 119.800 -0.221 0.000 2.124 456 Q HA -0.076 4.263 4.340 -0.002 0.000 0.202 456 Q C 1.690 177.592 176.000 -0.165 0.000 0.977 456 Q CA 1.601 57.306 55.803 -0.163 0.000 0.850 456 Q CB -0.102 28.592 28.738 -0.073 0.000 0.901 456 Q HN 0.161 nan 8.270 nan 0.000 0.429 457 K N -0.809 119.483 120.400 -0.181 0.000 2.362 457 K HA 0.008 4.327 4.320 -0.002 0.000 0.200 457 K C 0.568 176.986 176.600 -0.303 0.000 1.046 457 K CA 0.567 56.733 56.287 -0.201 0.000 0.952 457 K CB 0.170 32.562 32.500 -0.179 0.000 0.753 457 K HN 0.162 nan 8.250 nan 0.000 0.466 458 L N 0.424 121.472 121.223 -0.292 0.000 3.017 458 L HA 0.170 4.509 4.340 -0.002 0.000 0.255 458 L C -0.520 176.189 176.870 -0.269 0.000 1.247 458 L CA -0.264 54.387 54.840 -0.316 0.000 1.038 458 L CB 0.055 42.039 42.059 -0.125 0.000 1.380 458 L HN 0.344 nan 8.230 nan 0.000 0.548 459 H N -1.467 117.568 119.070 -0.059 0.000 3.257 459 H HA -0.151 4.404 4.556 -0.002 0.000 0.222 459 H C 0.893 176.161 175.328 -0.100 0.000 1.143 459 H CA 0.766 56.782 56.048 -0.053 0.000 1.152 459 H CB -1.420 28.337 29.762 -0.009 0.000 1.188 459 H HN 0.609 nan 8.280 nan 0.000 0.315 460 G N -1.031 107.672 108.800 -0.162 0.000 2.295 460 G HA2 -0.009 3.950 3.960 -0.002 0.000 0.195 460 G HA3 -0.009 3.950 3.960 -0.002 0.000 0.195 460 G C -1.324 173.202 174.900 -0.624 0.000 1.269 460 G CA -0.371 44.486 45.100 -0.406 0.000 1.170 460 G HN 0.199 nan 8.290 nan 0.000 0.511 461 Y N 0.464 120.824 120.300 0.099 0.000 2.468 461 Y HA 0.794 5.343 4.550 -0.002 0.000 0.342 461 Y C 0.725 176.671 175.900 0.077 0.000 1.021 461 Y CA -0.529 57.632 58.100 0.101 0.000 1.079 461 Y CB 1.909 40.403 38.460 0.056 0.000 1.226 461 Y HN 0.853 nan 8.280 nan 0.000 0.460 462 L N 1.192 122.574 121.223 0.265 0.000 2.465 462 L HA 0.858 5.197 4.340 -0.002 0.000 0.257 462 L C -3.122 173.825 176.870 0.129 0.000 0.988 462 L CA -2.367 52.555 54.840 0.137 0.000 0.827 462 L CB 2.708 44.862 42.059 0.159 0.000 1.397 462 L HN 0.268 nan 8.230 nan 0.000 0.410 463 P HA 0.299 nan 4.420 nan 0.000 0.277 463 P C -0.998 175.937 177.300 -0.609 0.000 1.240 463 P CA -0.135 62.726 63.100 -0.398 0.000 0.798 463 P CB 1.666 33.011 31.700 -0.590 0.000 0.979 464 S N 1.476 116.969 115.700 -0.346 0.000 2.550 464 S HA 0.678 5.147 4.470 -0.002 0.000 0.270 464 S C -1.195 173.305 174.600 -0.167 0.000 1.145 464 S CA -0.885 57.166 58.200 -0.248 0.000 0.852 464 S CB 2.310 65.457 63.200 -0.088 0.000 1.119 464 S HN 0.637 nan 8.310 nan 0.000 0.465 465 R N 1.196 121.631 120.500 -0.108 0.000 2.651 465 R HA 0.439 4.778 4.340 -0.002 0.000 0.278 465 R C -1.645 174.638 176.300 -0.029 0.000 1.010 465 R CA -0.470 55.580 56.100 -0.082 0.000 0.896 465 R CB 1.950 32.197 30.300 -0.088 0.000 1.211 465 R HN 0.855 nan 8.270 nan 0.000 0.456 466 Q N 5.635 125.422 119.800 -0.023 0.000 2.372 466 Q HA 0.336 4.675 4.340 -0.002 0.000 0.259 466 Q C -2.084 173.939 176.000 0.037 0.000 0.993 466 Q CA -2.129 53.684 55.803 0.017 0.000 0.854 466 Q CB 1.825 30.583 28.738 0.032 0.000 1.231 466 Q HN 0.391 nan 8.270 nan 0.000 0.462 467 P HA -0.035 nan 4.420 nan 0.000 0.221 467 P C -0.627 176.813 177.300 0.233 0.000 1.150 467 P CA 0.913 64.085 63.100 0.120 0.000 0.800 467 P CB 0.402 32.148 31.700 0.076 0.000 0.787 468 N N -0.611 118.185 118.700 0.161 0.000 2.240 468 N HA 0.280 5.019 4.740 -0.002 0.000 0.302 468 N C -0.555 175.062 175.510 0.179 0.000 1.106 468 N CA -0.716 52.408 53.050 0.123 0.000 0.778 468 N CB 1.385 39.818 38.487 -0.090 0.000 1.431 468 N HN -0.071 nan 8.380 nan 0.000 0.479 469 F N -1.037 119.049 119.950 0.226 0.000 2.382 469 F HA 0.389 4.915 4.527 -0.001 0.000 0.331 469 F C 1.844 177.711 175.800 0.113 0.000 1.121 469 F CA -0.684 57.432 58.000 0.193 0.000 1.183 469 F CB 0.219 39.374 39.000 0.258 0.000 1.207 469 F HN 0.491 nan 8.300 nan 0.000 0.555 470 T N -1.798 112.910 114.554 0.257 0.000 2.937 470 T HA 0.004 4.353 4.350 -0.002 0.000 0.260 470 T C 0.537 175.336 174.700 0.166 0.000 1.051 470 T CA 0.455 62.631 62.100 0.127 0.000 1.141 470 T CB -0.663 68.270 68.868 0.109 0.000 0.879 470 T HN 0.827 nan 8.240 nan 0.000 0.459 471 E N 1.350 121.741 120.200 0.318 0.000 2.408 471 E HA 0.157 4.506 4.350 -0.002 0.000 0.259 471 E C -0.429 176.364 176.600 0.321 0.000 1.110 471 E CA -0.610 55.954 56.400 0.273 0.000 0.929 471 E CB 0.577 30.419 29.700 0.236 0.000 0.971 471 E HN 0.146 nan 8.360 nan 0.000 0.438 472 K N 2.963 123.486 120.400 0.206 0.000 2.265 472 K HA 0.287 4.606 4.320 -0.002 0.000 0.267 472 K C -0.734 175.977 176.600 0.185 0.000 0.994 472 K CA -0.585 55.814 56.287 0.187 0.000 0.860 472 K CB 0.804 33.366 32.500 0.104 0.000 1.099 472 K HN 0.509 nan 8.250 nan 0.000 0.448 473 L N 2.689 124.048 121.223 0.226 0.000 2.360 473 L HA 0.305 4.644 4.340 -0.002 0.000 0.271 473 L C 0.396 177.341 176.870 0.126 0.000 1.057 473 L CA -0.714 54.222 54.840 0.160 0.000 0.803 473 L CB 1.053 43.213 42.059 0.168 0.000 1.207 473 L HN 0.376 nan 8.230 nan 0.000 0.445 474 E N 3.682 123.938 120.200 0.093 0.000 2.261 474 E HA 0.327 4.676 4.350 -0.002 0.000 0.239 474 E C -0.505 176.146 176.600 0.085 0.000 0.991 474 E CA -0.261 56.187 56.400 0.080 0.000 0.847 474 E CB 0.572 30.306 29.700 0.057 0.000 1.223 474 E HN 0.418 nan 8.360 nan 0.000 0.446 475 L N 3.447 124.737 121.223 0.112 0.000 2.461 475 L HA 0.151 4.490 4.340 -0.002 0.000 0.272 475 L C -1.574 175.383 176.870 0.146 0.000 1.197 475 L CA -1.440 53.481 54.840 0.134 0.000 0.836 475 L CB -0.199 41.952 42.059 0.153 0.000 1.105 475 L HN 0.104 nan 8.230 nan 0.000 0.477 476 P HA 0.069 nan 4.420 nan 0.000 0.271 476 P C -0.568 176.920 177.300 0.313 0.000 1.216 476 P CA -0.420 62.760 63.100 0.133 0.000 0.776 476 P CB 1.000 32.701 31.700 0.000 0.000 0.881 477 S N 2.030 117.845 115.700 0.191 0.000 2.655 477 S HA 0.105 4.574 4.470 -0.002 0.000 0.265 477 S C 1.214 175.877 174.600 0.104 0.000 1.240 477 S CA -0.642 57.676 58.200 0.197 0.000 0.986 477 S CB 0.237 63.482 63.200 0.075 0.000 0.985 477 S HN 0.358 nan 8.310 nan 0.000 0.562 478 L N 0.387 121.415 121.223 -0.325 0.000 2.093 478 L HA 0.011 4.350 4.340 -0.002 0.000 0.208 478 L C 2.535 179.435 176.870 0.049 0.000 1.085 478 L CA 1.802 56.429 54.840 -0.356 0.000 0.755 478 L CB -1.143 40.593 42.059 -0.538 0.000 0.904 478 L HN 0.791 nan 8.230 nan 0.000 0.435 479 Q N -0.074 119.717 119.800 -0.015 0.000 2.234 479 Q HA -0.197 4.142 4.340 -0.002 0.000 0.206 479 Q C 1.719 177.709 176.000 -0.018 0.000 0.980 479 Q CA 1.467 57.267 55.803 -0.006 0.000 0.869 479 Q CB -0.475 28.251 28.738 -0.021 0.000 0.912 479 Q HN 0.558 nan 8.270 nan 0.000 0.436 480 D N -1.201 119.161 120.400 -0.063 0.000 2.309 480 D HA -0.120 4.519 4.640 -0.002 0.000 0.212 480 D C 0.276 176.368 176.300 -0.347 0.000 0.968 480 D CA 0.658 54.520 54.000 -0.230 0.000 0.882 480 D CB -0.040 40.551 40.800 -0.348 0.000 0.918 480 D HN 0.307 nan 8.370 nan 0.000 0.503 481 F N -0.311 119.605 119.950 -0.057 0.000 2.639 481 F HA 0.281 4.807 4.527 -0.001 0.000 0.300 481 F C 2.218 177.992 175.800 -0.043 0.000 1.109 481 F CA -0.487 57.485 58.000 -0.048 0.000 1.335 481 F CB 0.156 39.131 39.000 -0.041 0.000 1.014 481 F HN -0.137 nan 8.300 nan 0.000 0.537 482 G N 0.806 109.651 108.800 0.074 0.000 2.505 482 G HA2 -0.359 3.600 3.960 -0.002 0.000 0.220 482 G HA3 -0.359 3.600 3.960 -0.002 0.000 0.220 482 G C 1.951 176.870 174.900 0.032 0.000 1.145 482 G CA 1.111 46.232 45.100 0.035 0.000 0.761 482 G HN 0.440 nan 8.290 nan 0.000 0.571 483 A N 0.195 123.029 122.820 0.023 0.000 1.972 483 A HA 0.135 4.454 4.320 -0.002 0.000 0.219 483 A C 2.368 179.976 177.584 0.040 0.000 1.169 483 A CA 1.224 53.271 52.037 0.017 0.000 0.635 483 A CB -0.297 18.702 19.000 -0.001 0.000 0.810 483 A HN 0.389 nan 8.150 nan 0.000 0.446 484 L N -0.723 120.545 121.223 0.075 0.000 2.478 484 L HA 0.012 4.351 4.340 -0.002 0.000 0.223 484 L C 1.820 178.764 176.870 0.124 0.000 1.140 484 L CA 0.296 55.193 54.840 0.095 0.000 0.842 484 L CB -0.160 41.973 42.059 0.124 0.000 0.953 484 L HN 0.378 nan 8.230 nan 0.000 0.452 485 L N -1.471 119.809 121.223 0.095 0.000 2.509 485 L HA 0.073 4.412 4.340 -0.002 0.000 0.222 485 L C 0.912 177.788 176.870 0.010 0.000 1.123 485 L CA 0.123 55.004 54.840 0.068 0.000 0.856 485 L CB -0.147 41.915 42.059 0.006 0.000 0.985 485 L HN 0.145 nan 8.230 nan 0.000 0.456 486 E N 1.044 121.256 120.200 0.020 0.000 2.314 486 E HA 0.100 4.449 4.350 -0.002 0.000 0.262 486 E C -0.311 176.296 176.600 0.010 0.000 1.093 486 E CA -0.348 56.051 56.400 -0.002 0.000 0.908 486 E CB 1.140 30.839 29.700 -0.001 0.000 1.091 486 E HN 0.076 nan 8.360 nan 0.000 0.425 487 E N 1.553 121.750 120.200 -0.005 0.000 2.414 487 E HA -0.067 4.282 4.350 -0.002 0.000 0.263 487 E C -0.556 176.038 176.600 -0.009 0.000 1.000 487 E CA -0.123 56.266 56.400 -0.017 0.000 0.914 487 E CB 0.566 30.281 29.700 0.025 0.000 0.948 487 E HN 0.180 nan 8.360 nan 0.000 0.444 488 Q N 2.311 122.080 119.800 -0.050 0.000 2.243 488 Q HA 0.047 4.386 4.340 -0.002 0.000 0.252 488 Q C 0.524 176.543 176.000 0.033 0.000 0.909 488 Q CA -0.045 55.749 55.803 -0.015 0.000 0.922 488 Q CB 1.830 30.548 28.738 -0.033 0.000 1.215 488 Q HN 0.636 nan 8.270 nan 0.000 0.427 489 S N 2.981 118.706 115.700 0.042 0.000 2.345 489 S HA -0.040 4.429 4.470 -0.002 0.000 0.220 489 S C 0.427 175.069 174.600 0.070 0.000 1.031 489 S CA 1.087 59.323 58.200 0.061 0.000 0.996 489 S CB 0.338 63.559 63.200 0.036 0.000 0.882 489 S HN 0.425 nan 8.310 nan 0.000 0.445 490 K N 1.643 122.069 120.400 0.043 0.000 2.098 490 K HA 0.284 4.603 4.320 -0.002 0.000 0.257 490 K C -0.437 176.190 176.600 0.046 0.000 0.999 490 K CA -0.254 56.057 56.287 0.041 0.000 0.924 490 K CB 0.702 33.212 32.500 0.018 0.000 1.028 490 K HN 0.377 nan 8.250 nan 0.000 0.466 491 E N 2.304 122.537 120.200 0.055 0.000 2.259 491 E HA 0.186 4.535 4.350 -0.002 0.000 0.281 491 E C -0.089 176.504 176.600 -0.012 0.000 1.037 491 E CA -0.164 56.268 56.400 0.053 0.000 0.854 491 E CB 0.595 30.348 29.700 0.088 0.000 1.051 491 E HN 0.397 nan 8.360 nan 0.000 0.409 492 I N -1.095 119.432 120.570 -0.070 0.000 3.466 492 I HA 0.612 4.780 4.170 -0.002 0.000 0.311 492 I C -0.318 175.654 176.117 -0.242 0.000 1.155 492 I CA -0.974 60.260 61.300 -0.109 0.000 0.959 492 I CB 2.056 40.014 38.000 -0.070 0.000 1.332 492 I HN 0.410 nan 8.210 nan 0.000 0.483 493 S N -0.886 114.695 115.700 -0.198 0.000 2.726 493 S HA 0.415 4.884 4.470 -0.002 0.000 0.308 493 S C 0.733 175.248 174.600 -0.141 0.000 1.115 493 S CA 0.136 58.180 58.200 -0.259 0.000 0.965 493 S CB 1.291 64.397 63.200 -0.156 0.000 1.145 493 S HN 0.861 nan 8.310 nan 0.000 0.532 494 T N -1.867 112.622 114.554 -0.109 0.000 3.007 494 T HA -0.029 4.320 4.350 -0.002 0.000 0.270 494 T C 1.496 176.224 174.700 0.047 0.000 1.107 494 T CA 1.542 63.631 62.100 -0.018 0.000 1.118 494 T CB -1.027 67.843 68.868 0.002 0.000 0.889 494 T HN 0.620 nan 8.240 nan 0.000 0.506 495 T N 1.874 116.455 114.554 0.045 0.000 2.851 495 T HA 0.239 4.588 4.350 -0.002 0.000 0.262 495 T C 1.869 176.667 174.700 0.162 0.000 1.043 495 T CA 0.624 62.805 62.100 0.134 0.000 1.140 495 T CB -0.318 68.621 68.868 0.118 0.000 0.872 495 T HN 0.345 nan 8.240 nan 0.000 0.446 496 I N 1.426 122.030 120.570 0.056 0.000 2.286 496 I HA -0.175 3.994 4.170 -0.002 0.000 0.248 496 I C 2.820 178.938 176.117 0.001 0.000 1.115 496 I CA 0.961 62.270 61.300 0.014 0.000 1.392 496 I CB -0.342 37.645 38.000 -0.023 0.000 1.065 496 I HN 0.194 nan 8.210 nan 0.000 0.418 497 A N 0.726 123.557 122.820 0.019 0.000 1.902 497 A HA -0.262 4.057 4.320 -0.002 0.000 0.217 497 A C 2.207 179.805 177.584 0.024 0.000 1.181 497 A CA 1.522 53.570 52.037 0.018 0.000 0.623 497 A CB -0.941 18.076 19.000 0.027 0.000 0.818 497 A HN 0.493 nan 8.150 nan 0.000 0.443 498 F N 1.089 121.009 119.950 -0.050 0.000 2.069 498 F HA -0.169 4.358 4.527 -0.001 0.000 0.298 498 F C 2.102 177.842 175.800 -0.099 0.000 1.113 498 F CA 2.130 60.087 58.000 -0.071 0.000 1.214 498 F CB -0.716 38.249 39.000 -0.059 0.000 0.978 498 F HN 0.007 nan 8.300 nan 0.000 0.474 499 V N 1.397 120.989 119.914 -0.536 0.000 2.392 499 V HA -0.304 3.815 4.120 -0.002 0.000 0.249 499 V C 2.623 178.469 176.094 -0.413 0.000 1.059 499 V CA 2.315 64.253 62.300 -0.603 0.000 1.051 499 V CB -0.822 30.869 31.823 -0.221 0.000 0.658 499 V HN 0.336 nan 8.190 nan 0.000 0.455 500 R N -0.050 120.308 120.500 -0.237 0.000 2.081 500 R HA -0.115 4.224 4.340 -0.002 0.000 0.235 500 R C 2.438 178.655 176.300 -0.140 0.000 1.131 500 R CA 1.466 57.477 56.100 -0.149 0.000 0.960 500 R CB -0.561 29.697 30.300 -0.070 0.000 0.856 500 R HN 0.544 nan 8.270 nan 0.000 0.436 501 A N 1.092 123.832 122.820 -0.134 0.000 1.972 501 A HA -0.120 4.199 4.320 -0.002 0.000 0.219 501 A C 2.131 179.627 177.584 -0.146 0.000 1.169 501 A CA 0.913 52.960 52.037 0.017 0.000 0.635 501 A CB -0.447 18.554 19.000 0.001 0.000 0.810 501 A HN 0.238 nan 8.150 nan 0.000 0.446 502 L N -0.593 120.353 121.223 -0.463 0.000 2.046 502 L HA -0.236 4.103 4.340 -0.002 0.000 0.208 502 L C 2.281 178.955 176.870 -0.326 0.000 1.077 502 L CA 1.845 56.344 54.840 -0.568 0.000 0.747 502 L CB -0.430 41.155 42.059 -0.789 0.000 0.896 502 L HN 0.501 nan 8.230 nan 0.000 0.432 503 N N -1.309 117.233 118.700 -0.263 0.000 2.166 503 N HA -0.182 4.557 4.740 -0.002 0.000 0.186 503 N C 1.715 177.123 175.510 -0.170 0.000 1.019 503 N CA 1.139 54.079 53.050 -0.182 0.000 0.856 503 N CB 0.032 38.427 38.487 -0.154 0.000 0.993 503 N HN 0.062 nan 8.380 nan 0.000 0.426 504 V N 0.939 120.738 119.914 -0.192 0.000 2.407 504 V HA -0.217 3.902 4.120 -0.002 0.000 0.248 504 V C 1.998 177.928 176.094 -0.272 0.000 1.055 504 V CA 1.499 63.630 62.300 -0.281 0.000 1.049 504 V CB -0.365 31.170 31.823 -0.480 0.000 0.662 504 V HN 0.392 nan 8.190 nan 0.000 0.455 505 M N -1.170 118.315 119.600 -0.192 0.000 2.254 505 M HA -0.088 4.391 4.480 -0.002 0.000 0.265 505 M C 1.909 178.153 176.300 -0.092 0.000 1.066 505 M CA 1.284 56.518 55.300 -0.110 0.000 1.123 505 M CB -0.322 32.239 32.600 -0.065 0.000 1.388 505 M HN 0.238 nan 8.290 nan 0.000 0.425 506 L N 0.402 121.559 121.223 -0.111 0.000 2.456 506 L HA -0.082 4.257 4.340 -0.002 0.000 0.224 506 L C 1.899 178.729 176.870 -0.067 0.000 1.148 506 L CA 1.652 56.447 54.840 -0.075 0.000 0.825 506 L CB -0.818 41.194 42.059 -0.079 0.000 0.937 506 L HN 0.246 nan 8.230 nan 0.000 0.450 507 K N -0.832 119.513 120.400 -0.092 0.000 2.361 507 K HA 0.028 4.346 4.320 -0.002 0.000 0.194 507 K C 0.526 177.082 176.600 -0.073 0.000 1.032 507 K CA -0.184 56.054 56.287 -0.083 0.000 1.048 507 K CB 0.282 32.718 32.500 -0.106 0.000 0.842 507 K HN 0.204 nan 8.250 nan 0.000 0.526 508 N N 2.080 120.737 118.700 -0.072 0.000 2.442 508 N HA -0.060 4.679 4.740 -0.002 0.000 0.265 508 N C 1.022 176.517 175.510 -0.025 0.000 1.138 508 N CA -0.056 52.966 53.050 -0.048 0.000 0.956 508 N CB 0.893 39.359 38.487 -0.035 0.000 1.067 508 N HN -0.074 nan 8.380 nan 0.000 0.474 509 K N 2.451 122.840 120.400 -0.018 0.000 2.063 509 K HA -0.164 4.155 4.320 -0.002 0.000 0.208 509 K C 1.487 178.087 176.600 -0.001 0.000 1.048 509 K CA 1.526 57.808 56.287 -0.010 0.000 0.928 509 K CB -0.402 32.094 32.500 -0.007 0.000 0.713 509 K HN 0.521 nan 8.250 nan 0.000 0.442 510 S N 0.958 116.663 115.700 0.008 0.000 2.368 510 S HA -0.096 4.373 4.470 -0.002 0.000 0.225 510 S C 1.979 176.585 174.600 0.009 0.000 1.030 510 S CA 1.428 59.638 58.200 0.017 0.000 0.999 510 S CB -0.245 62.976 63.200 0.036 0.000 0.844 510 S HN 0.559 nan 8.310 nan 0.000 0.459 511 I N -1.026 119.549 120.570 0.009 0.000 4.139 511 I HA 0.289 4.458 4.170 -0.002 0.000 0.335 511 I C 1.721 177.841 176.117 0.006 0.000 1.327 511 I CA 0.052 61.352 61.300 -0.001 0.000 1.112 511 I CB -0.205 37.802 38.000 0.011 0.000 1.058 511 I HN 0.143 nan 8.210 nan 0.000 0.396 512 K N 1.293 121.693 120.400 0.001 0.000 2.089 512 K HA -0.222 4.097 4.320 -0.002 0.000 0.210 512 K C 0.952 177.561 176.600 0.015 0.000 1.048 512 K CA 2.353 58.641 56.287 0.001 0.000 0.926 512 K CB -0.538 31.954 32.500 -0.013 0.000 0.714 512 K HN 0.313 nan 8.250 nan 0.000 0.448 513 D N -0.069 120.335 120.400 0.006 0.000 2.349 513 D HA 0.010 4.649 4.640 -0.002 0.000 0.215 513 D C 1.453 177.763 176.300 0.017 0.000 1.016 513 D CA 0.284 54.287 54.000 0.006 0.000 0.870 513 D CB 0.256 41.046 40.800 -0.018 0.000 0.917 513 D HN 0.203 nan 8.370 nan 0.000 0.524 514 R N 0.136 120.646 120.500 0.017 0.000 2.280 514 R HA 0.180 4.519 4.340 -0.002 0.000 0.195 514 R C 0.847 177.189 176.300 0.070 0.000 0.935 514 R CA -0.105 56.004 56.100 0.015 0.000 1.033 514 R CB -0.035 30.227 30.300 -0.063 0.000 0.964 514 R HN 0.205 nan 8.270 nan 0.000 0.489 515 L N 1.501 122.791 121.223 0.112 0.000 2.416 515 L HA 0.132 4.471 4.340 -0.002 0.000 0.272 515 L C 0.080 177.107 176.870 0.262 0.000 1.161 515 L CA -0.053 54.913 54.840 0.211 0.000 0.845 515 L CB 0.868 43.037 42.059 0.182 0.000 1.119 515 L HN -0.245 nan 8.230 nan 0.000 0.464 516 V N 3.842 123.951 119.914 0.325 0.000 2.380 516 V HA 0.232 4.351 4.120 -0.002 0.000 0.268 516 V C -2.312 173.999 176.094 0.362 0.000 1.008 516 V CA -1.470 61.016 62.300 0.309 0.000 0.823 516 V CB 1.156 33.124 31.823 0.242 0.000 1.053 516 V HN 0.616 nan 8.190 nan 0.000 0.446 517 P HA 0.425 nan 4.420 nan 0.000 0.276 517 P C -0.544 176.968 177.300 0.354 0.000 1.235 517 P CA 0.165 63.505 63.100 0.400 0.000 0.772 517 P CB 0.850 32.734 31.700 0.307 0.000 0.871 518 I N 3.793 124.609 120.570 0.410 0.000 2.545 518 I HA 0.472 4.641 4.170 -0.002 0.000 0.292 518 I C -0.270 176.116 176.117 0.448 0.000 1.040 518 I CA -0.767 60.738 61.300 0.342 0.000 1.068 518 I CB 1.864 40.002 38.000 0.229 0.000 1.251 518 I HN 0.131 nan 8.210 nan 0.000 0.424 519 I N 3.948 124.734 120.570 0.360 0.000 2.828 519 I HA 0.579 4.748 4.170 -0.002 0.000 0.302 519 I C -0.266 176.057 176.117 0.345 0.000 1.101 519 I CA -0.345 61.197 61.300 0.402 0.000 1.031 519 I CB 2.316 40.550 38.000 0.389 0.000 1.231 519 I HN 0.614 nan 8.210 nan 0.000 0.427 520 A N 3.450 126.516 122.820 0.410 0.000 2.786 520 A HA 0.602 4.921 4.320 -0.002 0.000 0.346 520 A C 0.365 178.134 177.584 0.309 0.000 1.265 520 A CA 0.049 52.277 52.037 0.318 0.000 0.858 520 A CB -0.212 19.011 19.000 0.371 0.000 1.118 520 A HN 0.854 nan 8.150 nan 0.000 0.482 521 D N 0.912 121.462 120.400 0.250 0.000 4.195 521 D HA -0.211 4.428 4.640 -0.002 0.000 0.198 521 D C 0.228 176.696 176.300 0.280 0.000 1.063 521 D CA 2.367 56.503 54.000 0.227 0.000 2.321 521 D CB -1.388 39.531 40.800 0.199 0.000 1.163 521 D HN 0.683 nan 8.370 nan 0.000 0.415 522 E N 0.926 121.335 120.200 0.348 0.000 2.265 522 E HA 0.456 4.805 4.350 -0.002 0.000 0.272 522 E C 0.465 177.321 176.600 0.427 0.000 1.067 522 E CA 0.398 57.006 56.400 0.347 0.000 0.900 522 E CB 1.167 31.077 29.700 0.351 0.000 1.017 522 E HN 0.435 nan 8.360 nan 0.000 0.431 523 A N 4.086 127.113 122.820 0.345 0.000 1.988 523 A HA 0.046 4.365 4.320 -0.002 0.000 0.201 523 A C 1.968 179.651 177.584 0.166 0.000 1.410 523 A CA 0.040 52.291 52.037 0.357 0.000 0.832 523 A CB 0.126 19.428 19.000 0.503 0.000 0.981 523 A HN 0.514 nan 8.150 nan 0.000 0.492 524 R N -0.086 120.472 120.500 0.098 0.000 2.105 524 R HA -0.111 4.228 4.340 -0.002 0.000 0.239 524 R C 1.953 178.199 176.300 -0.089 0.000 1.135 524 R CA 1.962 58.065 56.100 0.005 0.000 0.967 524 R CB -0.388 29.929 30.300 0.028 0.000 0.861 524 R HN 0.506 nan 8.270 nan 0.000 0.442 525 T N -0.146 114.286 114.554 -0.204 0.000 2.759 525 T HA -0.138 4.211 4.350 -0.002 0.000 0.269 525 T C 0.837 175.136 174.700 -0.670 0.000 1.042 525 T CA 1.290 63.080 62.100 -0.516 0.000 1.140 525 T CB -0.115 68.228 68.868 -0.875 0.000 0.864 525 T HN 0.214 nan 8.240 nan 0.000 0.455 526 F N 0.288 120.216 119.950 -0.037 0.000 2.639 526 F HA 0.425 4.950 4.527 -0.002 0.000 0.300 526 F C 1.616 177.413 175.800 -0.006 0.000 1.109 526 F CA -0.535 57.445 58.000 -0.034 0.000 1.335 526 F CB -0.050 38.935 39.000 -0.024 0.000 1.014 526 F HN 0.174 nan 8.300 nan 0.000 0.537 527 G N 1.018 109.847 108.800 0.047 0.000 2.305 527 G HA2 -0.303 3.656 3.960 -0.002 0.000 0.287 527 G HA3 -0.303 3.656 3.960 -0.002 0.000 0.287 527 G C 0.867 175.750 174.900 -0.028 0.000 1.036 527 G CA 0.389 45.487 45.100 -0.002 0.000 0.887 527 G HN 0.274 nan 8.290 nan 0.000 0.505 528 M N -0.878 118.702 119.600 -0.034 0.000 2.441 528 M HA 0.101 4.580 4.480 -0.002 0.000 0.244 528 M C 2.094 178.053 176.300 -0.569 0.000 1.122 528 M CA 1.112 56.325 55.300 -0.146 0.000 1.041 528 M CB -0.274 32.352 32.600 0.043 0.000 1.438 528 M HN 0.404 nan 8.290 nan 0.000 0.484 529 E N 0.987 120.837 120.200 -0.583 0.000 2.130 529 E HA -0.152 4.197 4.350 -0.002 0.000 0.196 529 E C 2.083 178.296 176.600 -0.645 0.000 0.998 529 E CA 1.653 57.532 56.400 -0.868 0.000 0.806 529 E CB -1.045 28.490 29.700 -0.276 0.000 0.738 529 E HN 0.577 nan 8.360 nan 0.000 0.459 530 G N 0.736 109.332 108.800 -0.340 0.000 2.462 530 G HA2 -0.223 3.736 3.960 -0.002 0.000 0.220 530 G HA3 -0.223 3.736 3.960 -0.002 0.000 0.220 530 G C 1.463 176.267 174.900 -0.160 0.000 1.121 530 G CA 0.625 45.612 45.100 -0.189 0.000 0.758 530 G HN 0.185 nan 8.290 nan 0.000 0.559 531 L N -0.436 120.649 121.223 -0.231 0.000 2.156 531 L HA 0.048 4.387 4.340 -0.002 0.000 0.208 531 L C 2.572 179.507 176.870 0.108 0.000 1.095 531 L CA 0.211 55.007 54.840 -0.074 0.000 0.770 531 L CB -0.367 41.662 42.059 -0.051 0.000 0.914 531 L HN 0.069 nan 8.230 nan 0.000 0.439 532 F N 1.065 121.044 119.950 0.047 0.000 2.091 532 F HA -0.249 4.276 4.527 -0.003 0.000 0.299 532 F C 2.684 178.508 175.800 0.039 0.000 1.103 532 F CA 1.340 59.372 58.000 0.054 0.000 1.228 532 F CB -1.200 37.834 39.000 0.057 0.000 0.984 532 F HN 0.136 nan 8.300 nan 0.000 0.477 533 R N 0.345 120.972 120.500 0.212 0.000 2.120 533 R HA -0.147 4.192 4.340 -0.002 0.000 0.234 533 R C 1.864 178.214 176.300 0.084 0.000 1.123 533 R CA 1.440 57.611 56.100 0.119 0.000 0.975 533 R CB -0.839 29.504 30.300 0.071 0.000 0.866 533 R HN 0.406 nan 8.270 nan 0.000 0.446 534 Q N 1.076 120.920 119.800 0.074 0.000 2.033 534 Q HA 0.026 4.365 4.340 -0.002 0.000 0.196 534 Q C 2.213 178.251 176.000 0.063 0.000 0.970 534 Q CA 1.519 57.351 55.803 0.047 0.000 0.828 534 Q CB -0.009 28.740 28.738 0.019 0.000 0.895 534 Q HN 0.568 nan 8.270 nan 0.000 0.440 535 I N -3.890 116.739 120.570 0.099 0.000 4.181 535 I HA 0.451 4.620 4.170 -0.002 0.000 0.331 535 I C 0.787 176.984 176.117 0.133 0.000 1.312 535 I CA 0.130 61.494 61.300 0.106 0.000 1.146 535 I CB 0.337 38.404 38.000 0.111 0.000 1.074 535 I HN 0.167 nan 8.210 nan 0.000 0.402 536 G N 2.691 111.591 108.800 0.166 0.000 2.860 536 G HA2 -0.167 3.792 3.960 -0.002 0.000 0.553 536 G HA3 -0.167 3.792 3.960 -0.002 0.000 0.553 536 G C -0.757 174.218 174.900 0.125 0.000 1.439 536 G CA -0.390 44.789 45.100 0.132 0.000 0.879 536 G HN 0.307 nan 8.290 nan 0.000 0.545 537 I N 0.586 121.172 120.570 0.027 0.000 2.378 537 I HA 0.246 4.415 4.170 -0.002 0.000 0.291 537 I C 0.188 176.367 176.117 0.104 0.000 0.992 537 I CA -0.796 60.512 61.300 0.015 0.000 1.154 537 I CB 1.707 39.592 38.000 -0.193 0.000 1.315 537 I HN 0.585 nan 8.210 nan 0.000 0.448 538 Y N 6.061 126.411 120.300 0.083 0.000 2.745 538 Y HA -0.001 4.547 4.550 -0.002 0.000 0.335 538 Y C 0.468 176.397 175.900 0.048 0.000 1.212 538 Y CA 0.484 58.655 58.100 0.119 0.000 1.535 538 Y CB 0.441 39.066 38.460 0.275 0.000 1.220 538 Y HN 0.493 nan 8.280 nan 0.000 0.531 539 S N 8.798 124.268 115.700 -0.384 0.000 2.564 539 S HA 0.312 4.781 4.470 -0.002 0.000 0.141 539 S C -2.690 171.647 174.600 -0.439 0.000 1.474 539 S CA -1.149 56.825 58.200 -0.377 0.000 1.236 539 S CB 0.013 63.100 63.200 -0.188 0.000 1.481 539 S HN 0.603 nan 8.310 nan 0.000 0.397 559 D N -0.797 119.561 120.400 -0.070 0.000 2.798 559 D HA 0.079 4.718 4.640 -0.002 0.000 0.308 559 D C 1.035 177.248 176.300 -0.145 0.000 1.187 559 D CA -0.662 53.271 54.000 -0.113 0.000 1.033 559 D CB 0.133 40.886 40.800 -0.079 0.000 1.445 559 D HN 0.021 nan 8.370 nan 0.000 0.550 560 E N 0.010 120.082 120.200 -0.213 0.000 2.463 560 E HA -0.177 4.172 4.350 -0.002 0.000 0.201 560 E C 0.612 177.257 176.600 0.074 0.000 1.045 560 E CA 0.990 57.236 56.400 -0.257 0.000 0.872 560 E CB -0.133 29.245 29.700 -0.537 0.000 0.797 560 E HN 0.419 nan 8.360 nan 0.000 0.538 561 K N 0.517 120.944 120.400 0.045 0.000 2.353 561 K HA 0.198 4.517 4.320 -0.002 0.000 0.195 561 K C 0.795 177.459 176.600 0.107 0.000 1.031 561 K CA 0.429 56.754 56.287 0.063 0.000 1.079 561 K CB 0.812 33.319 32.500 0.012 0.000 0.857 561 K HN 0.176 nan 8.250 nan 0.000 0.535 562 G N 0.991 109.887 108.800 0.159 0.000 2.353 562 G HA2 -0.143 3.816 3.960 -0.002 0.000 0.239 562 G HA3 -0.143 3.816 3.960 -0.002 0.000 0.239 562 G C 0.224 175.296 174.900 0.286 0.000 1.295 562 G CA -0.094 45.117 45.100 0.186 0.000 0.884 562 G HN 0.278 nan 8.290 nan 0.000 0.537 563 Q N 1.542 121.483 119.800 0.235 0.000 2.250 563 Q HA 0.116 4.455 4.340 -0.002 0.000 0.200 563 Q C 0.931 177.146 176.000 0.359 0.000 0.941 563 Q CA 0.144 56.115 55.803 0.280 0.000 0.872 563 Q CB 0.031 28.882 28.738 0.188 0.000 0.965 563 Q HN 0.653 nan 8.270 nan 0.000 0.480 564 I N 2.093 122.843 120.570 0.299 0.000 2.496 564 I HA 0.059 4.228 4.170 -0.002 0.000 0.285 564 I C -0.481 175.788 176.117 0.254 0.000 1.080 564 I CA -0.208 61.261 61.300 0.282 0.000 1.404 564 I CB 0.978 39.167 38.000 0.316 0.000 1.403 564 I HN 0.145 nan 8.210 nan 0.000 0.539 565 L N 6.470 127.811 121.223 0.196 0.000 2.260 565 L HA 0.283 4.622 4.340 -0.002 0.000 0.289 565 L C -0.134 176.836 176.870 0.167 0.000 1.057 565 L CA -0.456 54.476 54.840 0.154 0.000 0.811 565 L CB 0.926 43.005 42.059 0.032 0.000 1.184 565 L HN 0.561 nan 8.230 nan 0.000 0.429 566 Q N 3.081 122.974 119.800 0.155 0.000 2.400 566 Q HA 0.159 4.498 4.340 -0.002 0.000 0.255 566 Q C -0.048 176.028 176.000 0.125 0.000 1.008 566 Q CA -0.095 55.789 55.803 0.135 0.000 0.841 566 Q CB 1.125 29.907 28.738 0.073 0.000 1.220 566 Q HN 0.408 nan 8.270 nan 0.000 0.474 567 E N 3.271 123.543 120.200 0.120 0.000 2.463 567 E HA 0.221 4.570 4.350 -0.002 0.000 0.193 567 E C 0.655 177.316 176.600 0.101 0.000 1.041 567 E CA 0.474 56.939 56.400 0.108 0.000 0.879 567 E CB 0.256 29.977 29.700 0.035 0.000 0.997 567 E HN 0.933 nan 8.360 nan 0.000 0.478 568 G N 2.165 111.032 108.800 0.112 0.000 2.645 568 G HA2 -0.310 3.649 3.960 -0.002 0.000 0.246 568 G HA3 -0.310 3.649 3.960 -0.002 0.000 0.246 568 G C 0.171 175.135 174.900 0.106 0.000 1.322 568 G CA -0.233 44.929 45.100 0.104 0.000 0.898 568 G HN 0.266 nan 8.290 nan 0.000 0.573 569 I N 1.932 122.550 120.570 0.079 0.000 2.366 569 I HA 0.222 4.391 4.170 -0.002 0.000 0.302 569 I C 0.569 176.698 176.117 0.021 0.000 1.194 569 I CA 0.265 61.598 61.300 0.055 0.000 1.667 569 I CB -0.505 37.511 38.000 0.026 0.000 1.501 569 I HN 0.406 nan 8.210 nan 0.000 0.776 570 N N 3.652 122.367 118.700 0.025 0.000 2.839 570 N HA 0.096 4.835 4.740 -0.002 0.000 0.230 570 N C 0.426 175.903 175.510 -0.055 0.000 1.388 570 N CA -0.156 52.884 53.050 -0.018 0.000 0.747 570 N CB 0.768 39.258 38.487 0.006 0.000 1.411 570 N HN 0.205 nan 8.380 nan 0.000 0.556 571 E N 0.534 120.710 120.200 -0.039 0.000 2.110 571 E HA -0.086 4.263 4.350 -0.002 0.000 0.193 571 E C 1.520 178.025 176.600 -0.158 0.000 0.988 571 E CA 0.878 57.260 56.400 -0.031 0.000 0.804 571 E CB 0.172 29.865 29.700 -0.011 0.000 0.745 571 E HN 0.484 nan 8.360 nan 0.000 0.458 572 L N 0.047 121.178 121.223 -0.154 0.000 2.056 572 L HA 0.002 4.341 4.340 -0.002 0.000 0.207 572 L C 2.096 178.774 176.870 -0.321 0.000 1.078 572 L CA 2.187 56.917 54.840 -0.183 0.000 0.749 572 L CB -0.997 40.998 42.059 -0.106 0.000 0.901 572 L HN 0.190 nan 8.230 nan 0.000 0.433 573 G N -1.233 107.334 108.800 -0.388 0.000 2.422 573 G HA2 -0.234 3.725 3.960 -0.002 0.000 0.218 573 G HA3 -0.234 3.725 3.960 -0.002 0.000 0.218 573 G C 1.596 175.893 174.900 -1.006 0.000 1.146 573 G CA 0.786 45.329 45.100 -0.928 0.000 0.769 573 G HN 0.610 nan 8.290 nan 0.000 0.547 574 A N 0.902 123.359 122.820 -0.604 0.000 1.902 574 A HA 0.175 4.494 4.320 -0.002 0.000 0.217 574 A C 2.712 179.836 177.584 -0.766 0.000 1.181 574 A CA 2.021 53.640 52.037 -0.696 0.000 0.623 574 A CB -1.047 17.441 19.000 -0.853 0.000 0.818 574 A HN 0.518 nan 8.150 nan 0.000 0.443 575 G N -1.085 107.345 108.800 -0.617 0.000 2.432 575 G HA2 -0.247 3.712 3.960 -0.002 0.000 0.219 575 G HA3 -0.247 3.712 3.960 -0.002 0.000 0.219 575 G C 1.509 176.315 174.900 -0.157 0.000 1.135 575 G CA 1.308 46.202 45.100 -0.345 0.000 0.767 575 G HN 0.521 nan 8.290 nan 0.000 0.550 576 C N 0.265 119.390 119.300 -0.291 0.000 2.450 576 C HA 0.096 4.555 4.460 -0.002 0.000 0.279 576 C C 3.339 178.259 174.990 -0.117 0.000 1.335 576 C CA 1.038 59.951 59.018 -0.176 0.000 1.749 576 C CB -0.661 26.938 27.740 -0.234 0.000 1.963 576 C HN 0.401 nan 8.230 nan 0.000 0.501 577 S N -0.719 114.851 115.700 -0.217 0.000 2.371 577 S HA -0.172 4.297 4.470 -0.002 0.000 0.224 577 S C 1.431 175.929 174.600 -0.170 0.000 1.029 577 S CA 1.101 59.243 58.200 -0.097 0.000 0.978 577 S CB -0.368 62.794 63.200 -0.062 0.000 0.833 577 S HN 0.827 nan 8.310 nan 0.000 0.466 578 W N 2.169 123.283 121.300 -0.310 0.000 2.338 578 W HA -0.157 4.501 4.660 -0.002 0.000 0.304 578 W C 1.816 178.197 176.519 -0.230 0.000 1.212 578 W CA 1.126 58.330 57.345 -0.236 0.000 1.264 578 W CB -0.499 28.851 29.460 -0.184 0.000 1.142 578 W HN 0.262 nan 8.180 nan 0.000 0.512 579 L N 1.566 122.790 121.223 0.002 0.000 2.046 579 L HA -0.027 4.312 4.340 -0.002 0.000 0.208 579 L C 2.449 179.160 176.870 -0.265 0.000 1.077 579 L CA 2.715 57.478 54.840 -0.129 0.000 0.747 579 L CB -1.509 40.601 42.059 0.084 0.000 0.896 579 L HN 0.076 nan 8.230 nan 0.000 0.432 580 A N -0.501 122.149 122.820 -0.284 0.000 1.902 580 A HA -0.098 4.221 4.320 -0.002 0.000 0.217 580 A C 2.446 179.538 177.584 -0.821 0.000 1.181 580 A CA 1.889 53.691 52.037 -0.392 0.000 0.623 580 A CB -1.168 17.635 19.000 -0.328 0.000 0.818 580 A HN 0.567 nan 8.150 nan 0.000 0.443 581 A N -0.236 121.889 122.820 -1.157 0.000 1.898 581 A HA 0.219 4.538 4.320 -0.002 0.000 0.216 581 A C 2.419 179.699 177.584 -0.506 0.000 1.181 581 A CA 1.863 53.246 52.037 -1.088 0.000 0.620 581 A CB -0.946 17.621 19.000 -0.721 0.000 0.819 581 A HN 1.113 nan 8.150 nan 0.000 0.442 582 A N -0.578 121.884 122.820 -0.597 0.000 2.172 582 A HA 0.062 4.381 4.320 -0.002 0.000 0.216 582 A C 1.884 179.411 177.584 -0.095 0.000 1.154 582 A CA 1.980 53.731 52.037 -0.476 0.000 0.701 582 A CB -0.749 17.585 19.000 -1.110 0.000 0.789 582 A HN 0.791 nan 8.150 nan 0.000 0.465 583 T N -4.956 109.503 114.554 -0.157 0.000 3.091 583 T HA 0.203 4.552 4.350 -0.002 0.000 0.277 583 T C 1.380 175.932 174.700 -0.247 0.000 0.996 583 T CA 0.676 62.662 62.100 -0.191 0.000 0.897 583 T CB 0.128 68.915 68.868 -0.134 0.000 1.109 583 T HN 0.155 nan 8.240 nan 0.000 0.534 584 S N 1.510 117.160 115.700 -0.084 0.000 2.419 584 S HA -0.129 4.340 4.470 -0.002 0.000 0.233 584 S C 1.875 176.498 174.600 0.038 0.000 1.016 584 S CA 1.308 59.531 58.200 0.038 0.000 0.974 584 S CB -0.640 62.673 63.200 0.189 0.000 0.786 584 S HN 0.815 nan 8.310 nan 0.000 0.492 585 Y N 0.922 121.281 120.300 0.099 0.000 2.256 585 Y HA 0.031 4.580 4.550 -0.002 0.000 0.288 585 Y C 2.526 178.540 175.900 0.191 0.000 1.155 585 Y CA 1.496 59.681 58.100 0.141 0.000 1.203 585 Y CB -1.077 37.519 38.460 0.226 0.000 0.980 585 Y HN 0.312 nan 8.280 nan 0.000 0.530 586 S N -0.236 115.067 115.700 -0.662 0.000 2.384 586 S HA -0.091 4.378 4.470 -0.002 0.000 0.217 586 S C 1.904 176.408 174.600 -0.161 0.000 1.041 586 S CA 1.162 59.125 58.200 -0.396 0.000 0.948 586 S CB -0.949 61.870 63.200 -0.635 0.000 0.872 586 S HN 0.573 nan 8.310 nan 0.000 0.512 587 T N 2.979 117.438 114.554 -0.159 0.000 2.720 587 T HA -0.032 4.317 4.350 -0.002 0.000 0.268 587 T C 1.149 175.873 174.700 0.041 0.000 1.037 587 T CA 1.606 63.695 62.100 -0.018 0.000 1.144 587 T CB -0.330 68.590 68.868 0.086 0.000 0.864 587 T HN 0.499 nan 8.240 nan 0.000 0.444 588 N N 0.475 119.208 118.700 0.055 0.000 2.177 588 N HA 0.101 4.840 4.740 -0.002 0.000 0.218 588 N C 0.173 175.730 175.510 0.078 0.000 1.182 588 N CA -0.000 53.094 53.050 0.073 0.000 0.882 588 N CB 0.278 38.822 38.487 0.094 0.000 1.052 588 N HN 0.231 nan 8.380 nan 0.000 0.519 589 N N 0.815 119.572 118.700 0.095 0.000 2.735 589 N HA -0.215 4.524 4.740 -0.002 0.000 0.248 589 N C -1.231 174.371 175.510 0.153 0.000 1.083 589 N CA 0.303 53.446 53.050 0.155 0.000 0.703 589 N CB -1.332 37.231 38.487 0.126 0.000 1.005 589 N HN 0.348 nan 8.380 nan 0.000 0.550 590 L N 0.400 121.698 121.223 0.125 0.000 2.485 590 L HA 0.566 4.905 4.340 -0.002 0.000 0.260 590 L C -2.380 174.517 176.870 0.045 0.000 0.998 590 L CA -1.551 53.333 54.840 0.073 0.000 0.883 590 L CB 1.452 43.550 42.059 0.064 0.000 1.196 590 L HN -0.070 nan 8.230 nan 0.000 0.443 591 P HA 0.123 nan 4.420 nan 0.000 0.263 591 P C -1.063 176.125 177.300 -0.186 0.000 1.195 591 P CA 0.222 63.204 63.100 -0.196 0.000 0.762 591 P CB 0.704 31.951 31.700 -0.755 0.000 0.799 592 M N 4.015 123.534 119.600 -0.136 0.000 2.393 592 M HA 0.420 4.899 4.480 -0.002 0.000 0.299 592 M C -0.197 175.935 176.300 -0.280 0.000 1.103 592 M CA -0.735 54.508 55.300 -0.095 0.000 0.910 592 M CB 1.902 34.606 32.600 0.174 0.000 1.659 592 M HN 0.185 nan 8.290 nan 0.000 0.445 593 I N 5.278 125.696 120.570 -0.254 0.000 2.405 593 I HA 0.323 4.492 4.170 -0.002 0.000 0.280 593 I C -2.162 173.912 176.117 -0.071 0.000 1.027 593 I CA -1.462 59.679 61.300 -0.265 0.000 1.161 593 I CB 1.427 39.274 38.000 -0.255 0.000 1.300 593 I HN 0.276 nan 8.210 nan 0.000 0.463 594 P HA 0.321 nan 4.420 nan 0.000 0.282 594 P C -0.988 176.338 177.300 0.043 0.000 1.249 594 P CA -0.322 62.781 63.100 0.005 0.000 0.806 594 P CB 0.802 32.369 31.700 -0.222 0.000 0.984 595 F N 2.261 122.509 119.950 0.498 0.000 2.646 595 F HA 0.245 4.772 4.527 -0.001 0.000 0.364 595 F C -0.295 175.823 175.800 0.529 0.000 1.137 595 F CA -0.724 57.603 58.000 0.546 0.000 1.085 595 F CB 1.085 40.365 39.000 0.468 0.000 1.331 595 F HN 0.226 nan 8.300 nan 0.000 0.472 596 Y N 5.548 126.122 120.300 0.455 0.000 2.353 596 Y HA 0.644 5.193 4.550 -0.002 0.000 0.340 596 Y C -1.122 174.870 175.900 0.153 0.000 0.972 596 Y CA -2.107 56.158 58.100 0.275 0.000 1.157 596 Y CB 0.809 39.344 38.460 0.124 0.000 1.157 596 Y HN 0.551 nan 8.280 nan 0.000 0.495 597 I N 9.226 129.775 120.570 -0.034 0.000 2.441 597 I HA 0.525 4.694 4.170 -0.002 0.000 0.295 597 I C -1.698 173.965 176.117 -0.756 0.000 0.994 597 I CA -0.688 60.245 61.300 -0.611 0.000 1.144 597 I CB 0.992 38.640 38.000 -0.588 0.000 1.314 597 I HN 0.699 nan 8.210 nan 0.000 0.445 598 Y N 3.655 123.351 120.300 -1.008 0.000 2.764 598 Y HA 0.433 4.982 4.550 -0.002 0.000 0.331 598 Y C -1.805 173.865 175.900 -0.382 0.000 1.280 598 Y CA -1.483 56.242 58.100 -0.625 0.000 1.065 598 Y CB 0.265 38.463 38.460 -0.438 0.000 1.319 598 Y HN 0.332 nan 8.280 nan 0.000 0.453 599 Y N 2.335 122.790 120.300 0.258 0.000 2.605 599 Y HA 0.141 4.690 4.550 -0.002 0.000 0.336 599 Y C 1.928 177.828 175.900 -0.000 0.000 1.111 599 Y CA 1.044 59.250 58.100 0.177 0.000 1.422 599 Y CB 0.992 39.563 38.460 0.185 0.000 1.193 599 Y HN 0.811 nan 8.280 nan 0.000 0.526 600 S N 2.333 117.994 115.700 -0.065 0.000 2.400 600 S HA -0.391 4.078 4.470 -0.002 0.000 0.234 600 S C 1.965 176.610 174.600 0.074 0.000 1.049 600 S CA 1.800 60.001 58.200 0.001 0.000 1.039 600 S CB -0.395 62.808 63.200 0.005 0.000 0.856 600 S HN 0.835 nan 8.310 nan 0.000 0.465 601 M N 1.404 120.920 119.600 -0.139 0.000 2.202 601 M HA 0.147 4.626 4.480 -0.002 0.000 0.262 601 M C 0.977 177.179 176.300 -0.163 0.000 1.063 601 M CA 1.379 56.511 55.300 -0.280 0.000 1.097 601 M CB -0.768 31.507 32.600 -0.542 0.000 1.382 601 M HN 0.422 nan 8.290 nan 0.000 0.413 602 F N -0.646 119.394 119.950 0.150 0.000 2.663 602 F HA 0.324 4.850 4.527 -0.002 0.000 0.299 602 F C 1.522 177.276 175.800 -0.078 0.000 1.143 602 F CA -0.537 57.497 58.000 0.057 0.000 1.387 602 F CB -0.830 38.221 39.000 0.083 0.000 1.019 602 F HN 0.213 nan 8.300 nan 0.000 0.523 603 G N 0.219 109.058 108.800 0.064 0.000 3.380 603 G HA2 0.041 4.000 3.960 -0.002 0.000 0.188 603 G HA3 0.041 4.000 3.960 -0.002 0.000 0.188 603 G C 0.832 175.553 174.900 -0.297 0.000 1.892 603 G CA -0.216 44.707 45.100 -0.295 0.000 0.912 603 G HN 0.120 nan 8.290 nan 0.000 0.609 604 F N 0.847 120.707 119.950 -0.151 0.000 2.184 604 F HA -0.169 4.357 4.527 -0.001 0.000 0.301 604 F C 2.913 178.693 175.800 -0.033 0.000 1.076 604 F CA 1.949 59.881 58.000 -0.112 0.000 1.295 604 F CB -0.230 38.675 39.000 -0.158 0.000 1.026 604 F HN 0.336 nan 8.300 nan 0.000 0.494 605 Q N 0.265 120.161 119.800 0.161 0.000 2.079 605 Q HA -0.230 4.109 4.340 -0.002 0.000 0.200 605 Q C 2.291 178.355 176.000 0.107 0.000 0.974 605 Q CA 1.550 57.442 55.803 0.148 0.000 0.840 605 Q CB -0.010 28.833 28.738 0.176 0.000 0.898 605 Q HN 0.200 nan 8.270 nan 0.000 0.430 606 R N 0.550 121.101 120.500 0.085 0.000 2.128 606 R HA 0.088 4.427 4.340 -0.002 0.000 0.211 606 R C 1.449 177.746 176.300 -0.005 0.000 1.067 606 R CA 1.221 57.355 56.100 0.057 0.000 1.010 606 R CB 0.121 30.479 30.300 0.096 0.000 0.922 606 R HN 0.491 nan 8.270 nan 0.000 0.457 607 I N -3.240 117.295 120.570 -0.057 0.000 3.707 607 I HA 0.523 4.692 4.170 -0.002 0.000 0.330 607 I C 1.031 177.119 176.117 -0.047 0.000 1.572 607 I CA -0.202 61.049 61.300 -0.081 0.000 1.104 607 I CB 0.842 38.745 38.000 -0.162 0.000 1.240 607 I HN 0.047 nan 8.210 nan 0.000 0.475 608 G N 1.343 110.158 108.800 0.025 0.000 2.469 608 G HA2 -0.314 3.645 3.960 -0.002 0.000 0.220 608 G HA3 -0.314 3.645 3.960 -0.002 0.000 0.220 608 G C 1.137 176.133 174.900 0.161 0.000 1.136 608 G CA 1.444 46.619 45.100 0.125 0.000 0.759 608 G HN 0.464 nan 8.290 nan 0.000 0.562 609 D N -0.361 120.104 120.400 0.109 0.000 2.178 609 D HA -0.048 4.591 4.640 -0.002 0.000 0.202 609 D C 2.345 178.762 176.300 0.195 0.000 0.974 609 D CA 0.368 54.454 54.000 0.143 0.000 0.841 609 D CB -0.131 40.718 40.800 0.082 0.000 0.953 609 D HN 0.247 nan 8.370 nan 0.000 0.478 610 L N -0.412 120.884 121.223 0.121 0.000 2.156 610 L HA -0.038 4.301 4.340 -0.002 0.000 0.208 610 L C 2.109 179.062 176.870 0.139 0.000 1.095 610 L CA 1.196 56.103 54.840 0.111 0.000 0.770 610 L CB -0.260 41.815 42.059 0.027 0.000 0.914 610 L HN 0.091 nan 8.230 nan 0.000 0.439 611 C N -1.139 118.238 119.300 0.128 0.000 2.425 611 C HA -0.183 4.276 4.460 -0.002 0.000 0.277 611 C C 2.501 177.721 174.990 0.384 0.000 1.280 611 C CA 0.700 59.830 59.018 0.187 0.000 1.744 611 C CB -1.370 26.486 27.740 0.193 0.000 1.989 611 C HN 0.817 nan 8.230 nan 0.000 0.491 612 W N 1.543 122.958 121.300 0.193 0.000 2.381 612 W HA -0.084 4.575 4.660 -0.002 0.000 0.301 612 W C 2.374 179.002 176.519 0.181 0.000 1.205 612 W CA 1.527 58.980 57.345 0.180 0.000 1.285 612 W CB -0.431 29.102 29.460 0.120 0.000 1.133 612 W HN 0.328 nan 8.180 nan 0.000 0.521 613 A N 0.818 123.827 122.820 0.315 0.000 1.972 613 A HA -0.046 4.273 4.320 -0.002 0.000 0.219 613 A C 2.114 179.798 177.584 0.167 0.000 1.169 613 A CA 2.197 54.367 52.037 0.221 0.000 0.635 613 A CB -1.135 18.009 19.000 0.240 0.000 0.810 613 A HN 0.280 nan 8.150 nan 0.000 0.446 614 A N -0.377 122.559 122.820 0.192 0.000 1.930 614 A HA 0.142 4.461 4.320 -0.002 0.000 0.217 614 A C 2.378 180.107 177.584 0.241 0.000 1.175 614 A CA 1.809 53.964 52.037 0.196 0.000 0.627 614 A CB -1.292 17.814 19.000 0.177 0.000 0.815 614 A HN 0.683 nan 8.150 nan 0.000 0.443 615 G N -0.265 108.697 108.800 0.270 0.000 2.418 615 G HA2 -0.292 3.667 3.960 -0.002 0.000 0.217 615 G HA3 -0.292 3.667 3.960 -0.002 0.000 0.217 615 G C 1.355 176.257 174.900 0.004 0.000 1.158 615 G CA 1.355 46.553 45.100 0.164 0.000 0.771 615 G HN 0.499 nan 8.290 nan 0.000 0.545 616 D N 0.122 120.483 120.400 -0.064 0.000 2.144 616 D HA -0.108 4.531 4.640 -0.002 0.000 0.199 616 D C 2.253 178.596 176.300 0.071 0.000 0.984 616 D CA 0.857 54.846 54.000 -0.019 0.000 0.834 616 D CB -0.250 40.572 40.800 0.036 0.000 0.955 616 D HN 0.432 nan 8.370 nan 0.000 0.465 617 Q N -0.474 119.385 119.800 0.099 0.000 2.415 617 Q HA 0.004 4.343 4.340 -0.002 0.000 0.206 617 Q C -0.236 175.818 176.000 0.089 0.000 0.946 617 Q CA 0.036 55.893 55.803 0.090 0.000 0.951 617 Q CB 0.102 28.908 28.738 0.113 0.000 1.026 617 Q HN 0.161 nan 8.270 nan 0.000 0.510 618 Q N -1.550 118.324 119.800 0.122 0.000 2.468 618 Q HA -0.213 4.126 4.340 -0.002 0.000 0.289 618 Q C -0.609 175.530 176.000 0.231 0.000 1.299 618 Q CA 0.945 56.849 55.803 0.169 0.000 0.838 618 Q CB -2.360 26.485 28.738 0.177 0.000 1.195 618 Q HN 0.483 nan 8.270 nan 0.000 0.456 619 A N 1.205 124.144 122.820 0.199 0.000 2.477 619 A HA 0.369 4.688 4.320 -0.002 0.000 0.246 619 A C 0.447 178.124 177.584 0.155 0.000 1.078 619 A CA 0.226 52.317 52.037 0.090 0.000 0.770 619 A CB 0.396 19.336 19.000 -0.101 0.000 1.011 619 A HN 0.316 nan 8.150 nan 0.000 0.494 620 R N 1.962 122.495 120.500 0.055 0.000 2.412 620 R HA 0.554 4.893 4.340 -0.002 0.000 0.304 620 R C 0.151 176.452 176.300 0.002 0.000 1.066 620 R CA 0.142 56.238 56.100 -0.006 0.000 0.923 620 R CB 1.791 31.885 30.300 -0.343 0.000 1.156 620 R HN 1.023 nan 8.270 nan 0.000 0.513 621 G N 1.600 110.406 108.800 0.010 0.000 2.554 621 G HA2 0.485 4.444 3.960 -0.002 0.000 0.306 621 G HA3 0.485 4.444 3.960 -0.002 0.000 0.306 621 G C -1.800 173.223 174.900 0.205 0.000 1.320 621 G CA -0.583 44.511 45.100 -0.009 0.000 0.800 621 G HN 0.213 nan 8.290 nan 0.000 0.481 622 F N 0.159 120.352 119.950 0.405 0.000 2.467 622 F HA 0.642 5.168 4.527 -0.001 0.000 0.336 622 F C 0.147 176.230 175.800 0.472 0.000 1.123 622 F CA -0.631 57.616 58.000 0.412 0.000 0.964 622 F CB 2.229 41.277 39.000 0.081 0.000 1.136 622 F HN 0.092 nan 8.300 nan 0.000 0.447 623 L N 5.226 126.723 121.223 0.458 0.000 2.287 623 L HA 0.497 4.836 4.340 -0.002 0.000 0.287 623 L C -0.822 176.181 176.870 0.221 0.000 1.022 623 L CA -0.623 54.300 54.840 0.138 0.000 0.814 623 L CB 1.245 43.282 42.059 -0.036 0.000 1.217 623 L HN 0.433 nan 8.230 nan 0.000 0.420 624 I N 3.339 123.856 120.570 -0.088 0.000 2.330 624 I HA 0.239 4.408 4.170 -0.002 0.000 0.286 624 I C 0.828 176.472 176.117 -0.788 0.000 1.025 624 I CA -0.198 60.854 61.300 -0.414 0.000 1.197 624 I CB 1.259 38.813 38.000 -0.744 0.000 1.358 624 I HN 0.590 nan 8.210 nan 0.000 0.467 625 G N 5.520 113.988 108.800 -0.554 0.000 2.639 625 G HA2 0.444 4.403 3.960 -0.002 0.000 0.312 625 G HA3 0.444 4.403 3.960 -0.002 0.000 0.312 625 G C 0.544 175.142 174.900 -0.504 0.000 0.911 625 G CA -0.286 44.452 45.100 -0.603 0.000 1.410 625 G HN 0.736 nan 8.290 nan 0.000 0.469 626 G N 1.317 109.726 108.800 -0.652 0.000 2.616 626 G HA2 0.466 4.425 3.960 -0.002 0.000 0.268 626 G HA3 0.466 4.425 3.960 -0.002 0.000 0.268 626 G C 0.945 175.820 174.900 -0.042 0.000 1.213 626 G CA 0.455 45.381 45.100 -0.290 0.000 0.926 626 G HN 1.600 nan 8.290 nan 0.000 0.523 627 T N -2.467 112.129 114.554 0.070 0.000 3.708 627 T HA -0.210 4.139 4.350 -0.002 0.000 0.375 627 T C 0.577 175.297 174.700 0.032 0.000 0.763 627 T CA 0.810 62.935 62.100 0.042 0.000 1.915 627 T CB -2.648 66.234 68.868 0.023 0.000 1.783 627 T HN 1.731 nan 8.240 nan 0.000 0.734 628 S N -0.323 115.381 115.700 0.005 0.000 2.707 628 S HA 0.794 5.263 4.470 -0.002 0.000 0.276 628 S C 0.818 175.393 174.600 -0.041 0.000 1.179 628 S CA -0.149 58.054 58.200 0.005 0.000 0.992 628 S CB 1.547 64.787 63.200 0.066 0.000 1.030 628 S HN 2.427 nan 8.310 nan 0.000 0.554 629 G N 0.571 109.260 108.800 -0.185 0.000 3.039 629 G HA2 -0.112 3.847 3.960 -0.002 0.000 0.686 629 G HA3 -0.112 3.847 3.960 -0.002 0.000 0.686 629 G C -0.027 174.669 174.900 -0.341 0.000 1.066 629 G CA -0.042 44.820 45.100 -0.396 0.000 0.774 629 G HN 0.859 nan 8.290 nan 0.000 0.591 630 R N 0.639 120.850 120.500 -0.481 0.000 2.080 630 R HA -0.089 4.250 4.340 -0.002 0.000 0.236 630 R C 3.051 179.209 176.300 -0.236 0.000 1.137 630 R CA 3.332 59.190 56.100 -0.404 0.000 0.943 630 R CB -0.492 29.384 30.300 -0.708 0.000 0.846 630 R HN 1.148 nan 8.270 nan 0.000 0.431 631 T N -3.769 110.663 114.554 -0.203 0.000 3.100 631 T HA 0.058 4.407 4.350 -0.002 0.000 0.253 631 T C 1.416 176.113 174.700 -0.004 0.000 1.118 631 T CA 1.018 63.097 62.100 -0.034 0.000 1.058 631 T CB 0.049 68.915 68.868 -0.004 0.000 0.953 631 T HN 0.187 nan 8.240 nan 0.000 0.515 632 T N 1.864 116.401 114.554 -0.029 0.000 2.937 632 T HA 0.220 4.569 4.350 -0.002 0.000 0.260 632 T C 0.783 175.501 174.700 0.030 0.000 1.051 632 T CA 0.147 62.258 62.100 0.018 0.000 1.141 632 T CB -0.212 68.673 68.868 0.028 0.000 0.879 632 T HN 0.272 nan 8.240 nan 0.000 0.459 633 L N 4.583 125.820 121.223 0.022 0.000 2.648 633 L HA 0.307 4.646 4.340 -0.002 0.000 0.238 633 L C 1.457 178.352 176.870 0.043 0.000 1.316 633 L CA -0.538 54.329 54.840 0.045 0.000 1.241 633 L CB -0.833 41.274 42.059 0.080 0.000 1.499 633 L HN 0.132 nan 8.230 nan 0.000 0.411 634 N N -0.005 118.720 118.700 0.042 0.000 2.137 634 N HA -0.200 4.539 4.740 -0.002 0.000 0.190 634 N C 1.350 176.883 175.510 0.038 0.000 1.017 634 N CA 1.563 54.642 53.050 0.049 0.000 0.859 634 N CB -0.374 38.146 38.487 0.054 0.000 1.002 634 N HN 0.510 nan 8.380 nan 0.000 0.428 635 G N 0.322 109.133 108.800 0.019 0.000 2.603 635 G HA2 -0.070 3.889 3.960 -0.002 0.000 0.214 635 G HA3 -0.070 3.889 3.960 -0.002 0.000 0.214 635 G C 1.442 176.326 174.900 -0.026 0.000 1.140 635 G CA -0.058 45.043 45.100 0.001 0.000 0.800 635 G HN 0.194 nan 8.290 nan 0.000 0.533 636 E N 0.651 120.822 120.200 -0.049 0.000 2.150 636 E HA 0.112 4.461 4.350 -0.002 0.000 0.193 636 E C 1.827 178.405 176.600 -0.035 0.000 0.985 636 E CA 0.765 57.073 56.400 -0.153 0.000 0.814 636 E CB -0.288 29.246 29.700 -0.277 0.000 0.752 636 E HN 0.439 nan 8.360 nan 0.000 0.466 637 G N 0.906 109.737 108.800 0.053 0.000 2.632 637 G HA2 -0.292 3.667 3.960 -0.002 0.000 0.224 637 G HA3 -0.292 3.667 3.960 -0.002 0.000 0.224 637 G C 0.534 175.538 174.900 0.174 0.000 1.341 637 G CA -0.116 45.047 45.100 0.105 0.000 0.880 637 G HN 0.207 nan 8.290 nan 0.000 0.566 638 L N 0.461 121.787 121.223 0.173 0.000 1.991 638 L HA -0.155 4.184 4.340 -0.002 0.000 0.221 638 L C 2.464 179.472 176.870 0.231 0.000 1.079 638 L CA 3.385 58.351 54.840 0.211 0.000 0.778 638 L CB -1.347 40.781 42.059 0.115 0.000 0.893 638 L HN 0.777 nan 8.230 nan 0.000 0.437 639 Q N -2.136 117.791 119.800 0.212 0.000 2.365 639 Q HA -0.055 4.283 4.340 -0.002 0.000 0.203 639 Q C 1.060 177.057 176.000 -0.005 0.000 0.929 639 Q CA 0.298 56.194 55.803 0.155 0.000 0.948 639 Q CB 0.202 29.022 28.738 0.138 0.000 1.043 639 Q HN 0.689 nan 8.270 nan 0.000 0.505 640 H N -0.671 118.414 119.070 0.026 0.000 2.735 640 H HA 0.154 4.709 4.556 -0.002 0.000 0.250 640 H C -0.170 175.116 175.328 -0.070 0.000 0.948 640 H CA -0.153 55.841 56.048 -0.091 0.000 1.137 640 H CB 0.750 30.494 29.762 -0.031 0.000 1.440 640 H HN 0.057 nan 8.280 nan 0.000 0.444 641 E N 2.384 122.659 120.200 0.126 0.000 2.161 641 E HA -0.006 4.343 4.350 -0.002 0.000 0.263 641 E C -0.684 175.891 176.600 -0.043 0.000 1.185 641 E CA -0.122 56.299 56.400 0.035 0.000 0.938 641 E CB 0.263 29.996 29.700 0.055 0.000 1.023 641 E HN 0.246 nan 8.360 nan 0.000 0.433 642 D N 2.616 122.935 120.400 -0.134 0.000 2.393 642 D HA 0.150 4.789 4.640 -0.002 0.000 0.232 642 D C 0.439 176.509 176.300 -0.382 0.000 1.192 642 D CA -0.412 53.432 54.000 -0.260 0.000 0.882 642 D CB 0.680 41.356 40.800 -0.206 0.000 1.038 642 D HN 0.452 nan 8.370 nan 0.000 0.499 643 G N 2.972 111.588 108.800 -0.306 0.000 3.899 643 G HA2 0.032 3.991 3.960 -0.002 0.000 0.293 643 G HA3 0.032 3.991 3.960 -0.002 0.000 0.293 643 G C 0.526 175.463 174.900 0.062 0.000 1.054 643 G CA -0.392 44.447 45.100 -0.435 0.000 0.846 643 G HN 0.705 nan 8.290 nan 0.000 0.525 644 H N -2.158 116.985 119.070 0.122 0.000 3.770 644 H HA 0.048 4.603 4.556 -0.002 0.000 0.264 644 H C 1.644 177.035 175.328 0.104 0.000 1.164 644 H CA 0.697 56.824 56.048 0.133 0.000 1.158 644 H CB -0.455 29.316 29.762 0.015 0.000 1.653 644 H HN 0.223 nan 8.280 nan 0.000 0.795 645 S N 0.897 116.552 115.700 -0.076 0.000 2.400 645 S HA -0.229 4.240 4.470 -0.002 0.000 0.232 645 S C 1.558 176.056 174.600 -0.170 0.000 1.025 645 S CA 1.569 59.738 58.200 -0.052 0.000 0.993 645 S CB -0.848 62.404 63.200 0.086 0.000 0.808 645 S HN 0.544 nan 8.310 nan 0.000 0.478 646 H N 0.663 119.606 119.070 -0.210 0.000 2.491 646 H HA 0.164 4.719 4.556 -0.002 0.000 0.290 646 H C 1.718 176.928 175.328 -0.196 0.000 1.050 646 H CA 1.404 57.246 56.048 -0.342 0.000 1.309 646 H CB -0.021 29.143 29.762 -0.998 0.000 1.392 646 H HN 0.331 nan 8.280 nan 0.000 0.554 647 I N 0.167 120.732 120.570 -0.008 0.000 2.406 647 I HA -0.158 4.010 4.170 -0.002 0.000 0.249 647 I C 1.812 177.905 176.117 -0.039 0.000 1.122 647 I CA 1.186 62.508 61.300 0.037 0.000 1.431 647 I CB -0.839 37.212 38.000 0.086 0.000 1.087 647 I HN 0.363 nan 8.210 nan 0.000 0.424 648 Q N 0.572 120.315 119.800 -0.095 0.000 2.083 648 Q HA -0.121 4.218 4.340 -0.002 0.000 0.198 648 Q C 2.410 178.171 176.000 -0.399 0.000 0.969 648 Q CA 1.945 57.660 55.803 -0.148 0.000 0.838 648 Q CB -0.092 28.618 28.738 -0.045 0.000 0.900 648 Q HN 0.563 nan 8.270 nan 0.000 0.436 649 S N 1.027 116.265 115.700 -0.770 0.000 2.402 649 S HA -0.134 4.335 4.470 -0.002 0.000 0.229 649 S C 1.941 176.286 174.600 -0.425 0.000 1.021 649 S CA 1.081 58.630 58.200 -1.086 0.000 0.974 649 S CB -0.475 61.931 63.200 -1.323 0.000 0.800 649 S HN 0.423 nan 8.310 nan 0.000 0.484 650 L N 1.936 123.035 121.223 -0.206 0.000 2.456 650 L HA 0.158 4.497 4.340 -0.002 0.000 0.224 650 L C 2.205 179.047 176.870 -0.045 0.000 1.148 650 L CA 1.539 56.331 54.840 -0.080 0.000 0.825 650 L CB -2.074 39.992 42.059 0.011 0.000 0.937 650 L HN 0.479 nan 8.230 nan 0.000 0.450 651 T N -2.470 112.063 114.554 -0.035 0.000 3.055 651 T HA 0.174 4.523 4.350 -0.002 0.000 0.265 651 T C 0.848 175.684 174.700 0.227 0.000 1.111 651 T CA 0.248 62.393 62.100 0.075 0.000 1.118 651 T CB -0.672 68.231 68.868 0.058 0.000 0.909 651 T HN 0.327 nan 8.240 nan 0.000 0.501 652 I N 2.798 123.438 120.570 0.115 0.000 2.301 652 I HA 0.260 4.429 4.170 -0.002 0.000 0.292 652 I C -1.575 174.486 176.117 -0.093 0.000 1.046 652 I CA -2.611 58.733 61.300 0.074 0.000 1.282 652 I CB 1.733 39.759 38.000 0.044 0.000 1.409 652 I HN -0.063 nan 8.210 nan 0.000 0.484 653 P HA -0.187 nan 4.420 nan 0.000 0.216 653 P C 0.451 177.646 177.300 -0.174 0.000 1.157 653 P CA 1.577 64.602 63.100 -0.125 0.000 0.880 653 P CB -0.077 31.550 31.700 -0.122 0.000 0.791 654 N N -2.210 116.354 118.700 -0.227 0.000 2.295 654 N HA 0.107 4.846 4.740 -0.002 0.000 0.221 654 N C -0.512 174.743 175.510 -0.425 0.000 1.129 654 N CA -0.471 52.435 53.050 -0.239 0.000 0.836 654 N CB -0.325 38.072 38.487 -0.149 0.000 1.040 654 N HN 0.040 nan 8.380 nan 0.000 0.494 655 C N 1.664 120.655 119.300 -0.514 0.000 2.303 655 C HA 0.517 4.976 4.460 -0.002 0.000 0.326 655 C C -0.332 174.435 174.990 -0.372 0.000 1.285 655 C CA -0.910 57.691 59.018 -0.697 0.000 1.675 655 C CB -0.343 27.022 27.740 -0.624 0.000 2.289 655 C HN 0.338 nan 8.230 nan 0.000 0.512 656 I N 6.264 126.617 120.570 -0.361 0.000 2.307 656 I HA 0.316 4.485 4.170 -0.002 0.000 0.289 656 I C 0.467 176.371 176.117 -0.355 0.000 1.021 656 I CA 0.310 61.336 61.300 -0.457 0.000 1.224 656 I CB 0.934 38.472 38.000 -0.769 0.000 1.376 656 I HN 0.681 nan 8.210 nan 0.000 0.470 657 S N 6.609 122.146 115.700 -0.271 0.000 2.475 657 S HA 0.728 5.197 4.470 -0.002 0.000 0.298 657 S C -0.907 173.583 174.600 -0.185 0.000 1.119 657 S CA -0.422 57.764 58.200 -0.023 0.000 1.085 657 S CB 1.313 64.641 63.200 0.213 0.000 1.028 657 S HN 0.364 nan 8.310 nan 0.000 0.489 658 Y N 0.462 120.867 120.300 0.175 0.000 2.524 658 Y HA 0.416 4.965 4.550 -0.001 0.000 0.347 658 Y C -0.349 175.626 175.900 0.124 0.000 1.005 658 Y CA -0.948 57.223 58.100 0.120 0.000 1.025 658 Y CB 1.829 40.345 38.460 0.093 0.000 1.275 658 Y HN 0.562 nan 8.280 nan 0.000 0.460 659 D N 3.567 124.084 120.400 0.195 0.000 2.613 659 D HA 0.279 4.918 4.640 -0.002 0.000 0.312 659 D C -2.867 173.501 176.300 0.113 0.000 1.202 659 D CA -2.171 51.891 54.000 0.105 0.000 0.825 659 D CB 0.783 41.546 40.800 -0.061 0.000 1.113 659 D HN 0.043 nan 8.370 nan 0.000 0.502 660 P HA 0.134 nan 4.420 nan 0.000 0.269 660 P C 0.151 177.438 177.300 -0.022 0.000 1.215 660 P CA -0.130 62.994 63.100 0.040 0.000 0.780 660 P CB 1.825 33.543 31.700 0.030 0.000 0.898 661 A N 2.301 125.022 122.820 -0.166 0.000 2.014 661 A HA 0.154 4.473 4.320 -0.002 0.000 0.210 661 A C 0.474 177.842 177.584 -0.361 0.000 1.188 661 A CA 0.742 52.577 52.037 -0.338 0.000 0.731 661 A CB -0.432 18.140 19.000 -0.713 0.000 0.858 661 A HN 0.593 nan 8.150 nan 0.000 0.464 662 Y N -2.700 117.557 120.300 -0.071 0.000 2.549 662 Y HA 0.543 5.092 4.550 -0.002 0.000 0.339 662 Y C 1.489 177.231 175.900 -0.265 0.000 1.053 662 Y CA -0.727 57.240 58.100 -0.222 0.000 1.105 662 Y CB 1.678 39.767 38.460 -0.617 0.000 1.258 662 Y HN 0.068 nan 8.280 nan 0.000 0.478 663 A N 1.070 123.895 122.820 0.008 0.000 1.902 663 A HA -0.244 4.075 4.320 -0.002 0.000 0.217 663 A C 1.763 179.360 177.584 0.022 0.000 1.181 663 A CA 2.128 54.169 52.037 0.006 0.000 0.623 663 A CB -1.222 17.795 19.000 0.029 0.000 0.818 663 A HN 0.926 nan 8.150 nan 0.000 0.443 664 Y N -0.327 120.032 120.300 0.098 0.000 2.352 664 Y HA 0.019 4.568 4.550 -0.002 0.000 0.292 664 Y C 1.746 177.670 175.900 0.041 0.000 1.136 664 Y CA 1.051 59.178 58.100 0.047 0.000 1.227 664 Y CB -0.829 37.642 38.460 0.019 0.000 0.991 664 Y HN 0.408 nan 8.280 nan 0.000 0.545 665 E N 0.773 120.925 120.200 -0.080 0.000 2.072 665 E HA -0.109 4.240 4.350 -0.002 0.000 0.190 665 E C 2.290 178.885 176.600 -0.008 0.000 0.982 665 E CA 1.351 57.764 56.400 0.022 0.000 0.803 665 E CB -0.223 29.463 29.700 -0.023 0.000 0.755 665 E HN 0.363 nan 8.360 nan 0.000 0.453 666 V N 1.671 121.575 119.914 -0.016 0.000 2.287 666 V HA -0.324 3.795 4.120 -0.002 0.000 0.248 666 V C 2.356 178.424 176.094 -0.044 0.000 1.053 666 V CA 1.981 64.281 62.300 -0.001 0.000 1.027 666 V CB -0.795 31.050 31.823 0.036 0.000 0.646 666 V HN 0.336 nan 8.190 nan 0.000 0.447 667 A N -0.239 122.549 122.820 -0.054 0.000 1.865 667 A HA -0.181 4.138 4.320 -0.002 0.000 0.217 667 A C 2.397 179.810 177.584 -0.285 0.000 1.191 667 A CA 2.287 54.207 52.037 -0.195 0.000 0.623 667 A CB -0.809 18.157 19.000 -0.057 0.000 0.826 667 A HN 0.333 nan 8.150 nan 0.000 0.444 668 V N 0.175 120.022 119.914 -0.112 0.000 2.295 668 V HA -0.283 3.836 4.120 -0.002 0.000 0.246 668 V C 2.447 178.507 176.094 -0.056 0.000 1.049 668 V CA 2.108 64.368 62.300 -0.068 0.000 1.024 668 V CB -0.744 31.079 31.823 0.000 0.000 0.648 668 V HN 0.566 nan 8.190 nan 0.000 0.447 669 I N -0.805 119.704 120.570 -0.101 0.000 2.179 669 I HA -0.324 3.845 4.170 -0.002 0.000 0.242 669 I C 2.522 178.649 176.117 0.017 0.000 1.088 669 I CA 1.960 63.173 61.300 -0.145 0.000 1.357 669 I CB -0.289 37.513 38.000 -0.330 0.000 1.051 669 I HN 0.266 nan 8.210 nan 0.000 0.409 670 M N -0.728 118.864 119.600 -0.014 0.000 2.175 670 M HA -0.229 4.250 4.480 -0.002 0.000 0.264 670 M C 2.469 178.737 176.300 -0.052 0.000 1.063 670 M CA 1.525 56.826 55.300 0.002 0.000 1.119 670 M CB -0.698 31.820 32.600 -0.137 0.000 1.377 670 M HN 0.359 nan 8.290 nan 0.000 0.415 671 H N -0.121 118.758 119.070 -0.319 0.000 2.326 671 H HA -0.188 4.367 4.556 -0.002 0.000 0.301 671 H C 1.474 176.791 175.328 -0.019 0.000 1.081 671 H CA 2.171 58.074 56.048 -0.242 0.000 1.334 671 H CB -0.094 29.443 29.762 -0.375 0.000 1.385 671 H HN 0.311 nan 8.280 nan 0.000 0.504 672 D N -0.236 120.100 120.400 -0.105 0.000 2.117 672 D HA -0.083 4.555 4.640 -0.002 0.000 0.197 672 D C 2.446 178.692 176.300 -0.089 0.000 0.987 672 D CA 1.559 55.511 54.000 -0.080 0.000 0.829 672 D CB -0.727 40.124 40.800 0.085 0.000 0.961 672 D HN 0.539 nan 8.370 nan 0.000 0.460 673 G N 0.491 109.177 108.800 -0.191 0.000 2.446 673 G HA2 -0.229 3.730 3.960 -0.002 0.000 0.217 673 G HA3 -0.229 3.730 3.960 -0.002 0.000 0.217 673 G C 1.799 176.592 174.900 -0.179 0.000 1.168 673 G CA 0.553 45.255 45.100 -0.663 0.000 0.771 673 G HN 0.339 nan 8.290 nan 0.000 0.551 674 L N -0.087 121.213 121.223 0.129 0.000 2.012 674 L HA -0.128 4.211 4.340 -0.002 0.000 0.210 674 L C 2.878 179.813 176.870 0.108 0.000 1.073 674 L CA 1.866 56.849 54.840 0.238 0.000 0.748 674 L CB -0.357 41.842 42.059 0.233 0.000 0.891 674 L HN 0.383 nan 8.230 nan 0.000 0.431 675 E N -0.215 119.952 120.200 -0.055 0.000 2.031 675 E HA -0.255 4.093 4.350 -0.002 0.000 0.193 675 E C 2.317 178.904 176.600 -0.021 0.000 0.994 675 E CA 1.287 57.649 56.400 -0.063 0.000 0.800 675 E CB 0.088 29.670 29.700 -0.196 0.000 0.752 675 E HN 0.372 nan 8.360 nan 0.000 0.447 676 R N -0.345 120.133 120.500 -0.037 0.000 2.070 676 R HA -0.114 4.225 4.340 -0.002 0.000 0.233 676 R C 2.502 178.755 176.300 -0.079 0.000 1.137 676 R CA 1.945 58.029 56.100 -0.026 0.000 0.945 676 R CB -0.212 30.108 30.300 0.034 0.000 0.845 676 R HN 0.275 nan 8.270 nan 0.000 0.430 677 M N -1.422 118.103 119.600 -0.125 0.000 2.193 677 M HA -0.088 4.391 4.480 -0.002 0.000 0.265 677 M C 0.909 176.894 176.300 -0.525 0.000 1.071 677 M CA 1.590 56.689 55.300 -0.336 0.000 1.140 677 M CB 0.196 32.574 32.600 -0.371 0.000 1.369 677 M HN 0.140 nan 8.290 nan 0.000 0.423 678 Y N -0.421 119.912 120.300 0.056 0.000 2.531 678 Y HA 0.367 4.916 4.550 -0.001 0.000 0.249 678 Y C 1.280 177.330 175.900 0.250 0.000 1.168 678 Y CA -0.758 57.456 58.100 0.191 0.000 1.226 678 Y CB 0.178 38.679 38.460 0.069 0.000 1.177 678 Y HN 0.064 nan 8.280 nan 0.000 0.527 679 G N -0.233 108.675 108.800 0.181 0.000 2.531 679 G HA2 0.093 4.052 3.960 -0.002 0.000 0.281 679 G HA3 0.093 4.052 3.960 -0.002 0.000 0.281 679 G C 0.719 175.645 174.900 0.044 0.000 1.382 679 G CA -0.329 44.847 45.100 0.125 0.000 1.045 679 G HN 0.138 nan 8.290 nan 0.000 0.533 680 E N -0.376 119.830 120.200 0.010 0.000 2.130 680 E HA -0.210 4.139 4.350 -0.002 0.000 0.196 680 E C 2.151 178.697 176.600 -0.090 0.000 0.998 680 E CA 1.184 57.554 56.400 -0.049 0.000 0.806 680 E CB -0.075 29.611 29.700 -0.024 0.000 0.738 680 E HN 0.543 nan 8.360 nan 0.000 0.459 681 K N 0.798 121.159 120.400 -0.065 0.000 2.103 681 K HA -0.185 4.134 4.320 -0.002 0.000 0.207 681 K C 0.538 177.066 176.600 -0.120 0.000 1.048 681 K CA 0.992 57.233 56.287 -0.076 0.000 0.930 681 K CB 0.046 32.515 32.500 -0.051 0.000 0.716 681 K HN 0.043 nan 8.250 nan 0.000 0.444 682 Q N 0.941 120.646 119.800 -0.158 0.000 2.439 682 Q HA -0.210 4.129 4.340 -0.002 0.000 0.325 682 Q C -0.992 174.887 176.000 -0.202 0.000 1.372 682 Q CA 0.608 56.267 55.803 -0.239 0.000 0.909 682 Q CB -1.354 27.188 28.738 -0.327 0.000 1.167 682 Q HN 0.458 nan 8.270 nan 0.000 0.418 683 E N 0.915 121.018 120.200 -0.161 0.000 2.344 683 E HA 0.040 4.389 4.350 -0.002 0.000 0.270 683 E C -0.176 176.349 176.600 -0.125 0.000 1.021 683 E CA -0.320 56.015 56.400 -0.109 0.000 0.887 683 E CB 0.577 30.241 29.700 -0.060 0.000 0.997 683 E HN 0.163 nan 8.360 nan 0.000 0.429 684 N N 4.259 122.914 118.700 -0.074 0.000 2.663 684 N HA 0.166 4.905 4.740 -0.002 0.000 0.250 684 N C -1.249 174.258 175.510 -0.005 0.000 1.129 684 N CA 0.071 53.102 53.050 -0.032 0.000 0.995 684 N CB 0.984 39.480 38.487 0.016 0.000 1.324 684 N HN 0.161 nan 8.380 nan 0.000 0.512 685 V N 2.292 122.214 119.914 0.014 0.000 3.147 685 V HA 0.426 4.545 4.120 -0.002 0.000 0.299 685 V C -1.508 174.684 176.094 0.162 0.000 1.302 685 V CA -0.890 61.427 62.300 0.028 0.000 1.015 685 V CB 2.177 33.999 31.823 -0.002 0.000 1.086 685 V HN 0.494 nan 8.190 nan 0.000 0.437 686 Y N 2.076 122.462 120.300 0.143 0.000 2.598 686 Y HA 0.879 5.428 4.550 -0.002 0.000 0.340 686 Y C -1.550 174.531 175.900 0.303 0.000 1.038 686 Y CA -1.451 56.788 58.100 0.233 0.000 1.100 686 Y CB 1.189 39.888 38.460 0.399 0.000 1.281 686 Y HN 0.471 nan 8.280 nan 0.000 0.488 687 Y N 1.032 121.476 120.300 0.240 0.000 2.446 687 Y HA 0.473 5.022 4.550 -0.001 0.000 0.338 687 Y C -1.172 175.008 175.900 0.466 0.000 1.055 687 Y CA -1.453 56.774 58.100 0.210 0.000 1.101 687 Y CB 1.724 40.156 38.460 -0.046 0.000 1.221 687 Y HN 0.677 nan 8.280 nan 0.000 0.460 688 Y N 4.041 124.557 120.300 0.360 0.000 2.329 688 Y HA 0.648 5.197 4.550 -0.002 0.000 0.328 688 Y C -1.608 174.462 175.900 0.282 0.000 0.992 688 Y CA -1.807 56.477 58.100 0.308 0.000 1.151 688 Y CB 0.607 39.230 38.460 0.272 0.000 1.150 688 Y HN 0.486 nan 8.280 nan 0.000 0.450 689 I N 6.085 126.573 120.570 -0.137 0.000 2.418 689 I HA 0.324 4.493 4.170 -0.002 0.000 0.287 689 I C -0.377 175.457 176.117 -0.472 0.000 1.008 689 I CA -0.926 60.279 61.300 -0.158 0.000 1.104 689 I CB 2.229 40.298 38.000 0.115 0.000 1.264 689 I HN 0.634 nan 8.210 nan 0.000 0.438 690 T N 1.509 115.807 114.554 -0.427 0.000 2.817 690 T HA 0.524 4.873 4.350 -0.002 0.000 0.293 690 T C 0.147 174.772 174.700 -0.123 0.000 0.964 690 T CA -0.646 61.266 62.100 -0.313 0.000 1.085 690 T CB 1.097 69.912 68.868 -0.088 0.000 0.921 690 T HN 0.689 nan 8.240 nan 0.000 0.502 691 T N 1.161 115.628 114.554 -0.145 0.000 2.942 691 T HA 0.768 5.117 4.350 -0.002 0.000 0.289 691 T C -0.380 174.304 174.700 -0.026 0.000 1.044 691 T CA -1.102 60.953 62.100 -0.074 0.000 1.023 691 T CB 0.988 69.788 68.868 -0.113 0.000 1.123 691 T HN 0.564 nan 8.240 nan 0.000 0.512 692 L N 1.649 122.876 121.223 0.006 0.000 2.303 692 L HA 0.569 4.908 4.340 -0.002 0.000 0.266 692 L C 0.821 177.697 176.870 0.010 0.000 1.011 692 L CA -1.200 53.654 54.840 0.025 0.000 0.818 692 L CB 1.375 43.473 42.059 0.066 0.000 1.326 692 L HN 0.860 nan 8.230 nan 0.000 0.435 693 N N -0.679 118.029 118.700 0.013 0.000 2.214 693 N HA 0.026 4.765 4.740 -0.002 0.000 0.214 693 N C -0.243 175.265 175.510 -0.003 0.000 1.132 693 N CA -0.201 52.844 53.050 -0.009 0.000 0.856 693 N CB 0.433 38.902 38.487 -0.029 0.000 1.020 693 N HN 0.716 nan 8.380 nan 0.000 0.509 694 E N 0.721 120.930 120.200 0.014 0.000 2.151 694 E HA 0.249 4.598 4.350 -0.002 0.000 0.275 694 E C -1.091 175.462 176.600 -0.078 0.000 0.936 694 E CA -0.549 55.880 56.400 0.049 0.000 0.777 694 E CB 0.905 30.714 29.700 0.182 0.000 1.108 694 E HN 0.239 nan 8.360 nan 0.000 0.401 695 N N 3.075 121.749 118.700 -0.044 0.000 2.498 695 N HA 0.356 5.095 4.740 -0.002 0.000 0.287 695 N C -1.334 174.185 175.510 0.015 0.000 1.097 695 N CA -0.281 52.691 53.050 -0.130 0.000 0.973 695 N CB 0.765 39.228 38.487 -0.039 0.000 1.153 695 N HN 0.375 nan 8.380 nan 0.000 0.472 696 Y N -2.610 117.739 120.300 0.082 0.000 2.750 696 Y HA 0.284 4.833 4.550 -0.001 0.000 0.335 696 Y C -0.725 175.256 175.900 0.134 0.000 1.252 696 Y CA -1.308 56.857 58.100 0.108 0.000 1.064 696 Y CB 0.360 38.885 38.460 0.110 0.000 1.321 696 Y HN 0.423 nan 8.280 nan 0.000 0.451 697 H N 3.157 122.431 119.070 0.340 0.000 2.964 697 H HA 0.203 4.758 4.556 -0.002 0.000 0.328 697 H C -0.918 174.581 175.328 0.286 0.000 1.030 697 H CA 0.414 56.594 56.048 0.221 0.000 1.445 697 H CB 0.713 30.559 29.762 0.141 0.000 1.449 697 H HN 0.540 nan 8.280 nan 0.000 0.581 698 M N 8.511 127.877 119.600 -0.390 0.000 2.036 698 M HA 0.247 4.726 4.480 -0.002 0.000 0.337 698 M C -2.406 173.585 176.300 -0.515 0.000 1.012 698 M CA -2.457 52.688 55.300 -0.257 0.000 0.962 698 M CB 1.101 33.653 32.600 -0.082 0.000 1.423 698 M HN 0.497 nan 8.290 nan 0.000 0.405 699 P HA 0.332 nan 4.420 nan 0.000 0.276 699 P C -0.618 176.666 177.300 -0.027 0.000 1.261 699 P CA -0.455 62.505 63.100 -0.233 0.000 0.800 699 P CB 0.754 32.352 31.700 -0.170 0.000 1.066 700 A N 1.731 124.522 122.820 -0.049 0.000 2.351 700 A HA 0.376 4.695 4.320 -0.002 0.000 0.257 700 A C 0.613 177.948 177.584 -0.415 0.000 1.087 700 A CA -0.652 51.315 52.037 -0.116 0.000 0.798 700 A CB -0.294 18.647 19.000 -0.098 0.000 1.033 700 A HN 0.706 nan 8.150 nan 0.000 0.488 701 M N 2.850 121.981 119.600 -0.781 0.000 2.246 701 M HA 0.244 4.723 4.480 -0.002 0.000 0.350 701 M C -2.181 173.742 176.300 -0.627 0.000 1.406 701 M CA -1.308 53.151 55.300 -1.403 0.000 1.089 701 M CB 0.232 32.198 32.600 -1.056 0.000 1.782 701 M HN 0.326 nan 8.290 nan 0.000 0.457 702 P HA 0.004 nan 4.420 nan 0.000 0.268 702 P C -1.224 175.948 177.300 -0.214 0.000 1.204 702 P CA 0.006 62.970 63.100 -0.227 0.000 0.768 702 P CB 0.371 32.012 31.700 -0.098 0.000 0.842 703 E N 2.042 122.159 120.200 -0.139 0.000 2.465 703 E HA 0.198 4.547 4.350 -0.002 0.000 0.260 703 E C 1.095 177.639 176.600 -0.093 0.000 0.980 703 E CA 0.722 57.056 56.400 -0.111 0.000 0.927 703 E CB -0.575 29.081 29.700 -0.073 0.000 0.934 703 E HN 0.751 nan 8.360 nan 0.000 0.459 704 G N 2.868 111.614 108.800 -0.091 0.000 2.179 704 G HA2 -0.375 3.584 3.960 -0.002 0.000 0.260 704 G HA3 -0.375 3.584 3.960 -0.002 0.000 0.260 704 G C 0.853 175.705 174.900 -0.081 0.000 0.977 704 G CA 0.499 45.561 45.100 -0.064 0.000 0.641 704 G HN 0.849 nan 8.290 nan 0.000 0.533 705 A N -0.030 122.691 122.820 -0.165 0.000 2.168 705 A HA 0.349 4.668 4.320 -0.002 0.000 0.215 705 A C 1.868 179.320 177.584 -0.219 0.000 1.152 705 A CA 1.898 53.769 52.037 -0.277 0.000 0.716 705 A CB -0.272 18.377 19.000 -0.586 0.000 0.794 705 A HN 0.590 nan 8.150 nan 0.000 0.465 706 E N 0.347 120.471 120.200 -0.127 0.000 2.068 706 E HA -0.245 4.104 4.350 -0.002 0.000 0.207 706 E C 1.933 178.525 176.600 -0.014 0.000 1.032 706 E CA 1.715 58.079 56.400 -0.060 0.000 0.839 706 E CB -0.178 29.502 29.700 -0.034 0.000 0.758 706 E HN 0.480 nan 8.360 nan 0.000 0.457 707 E N -0.211 119.993 120.200 0.006 0.000 2.077 707 E HA -0.094 4.255 4.350 -0.002 0.000 0.193 707 E C 2.233 178.861 176.600 0.046 0.000 0.989 707 E CA 1.253 57.667 56.400 0.022 0.000 0.800 707 E CB -0.721 28.999 29.700 0.034 0.000 0.746 707 E HN 0.364 nan 8.360 nan 0.000 0.452 708 G N 0.883 109.761 108.800 0.131 0.000 2.422 708 G HA2 -0.224 3.735 3.960 -0.002 0.000 0.218 708 G HA3 -0.224 3.735 3.960 -0.002 0.000 0.218 708 G C 1.805 176.871 174.900 0.276 0.000 1.146 708 G CA 0.738 46.014 45.100 0.294 0.000 0.769 708 G HN 0.246 nan 8.290 nan 0.000 0.547 709 I N 0.137 120.800 120.570 0.154 0.000 2.226 709 I HA -0.179 3.990 4.170 -0.002 0.000 0.245 709 I C 3.067 179.294 176.117 0.184 0.000 1.100 709 I CA 1.119 62.538 61.300 0.197 0.000 1.374 709 I CB -0.157 37.884 38.000 0.068 0.000 1.057 709 I HN 0.090 nan 8.210 nan 0.000 0.413 710 R N 0.597 121.166 120.500 0.114 0.000 2.075 710 R HA -0.101 4.238 4.340 -0.002 0.000 0.232 710 R C 2.286 178.699 176.300 0.190 0.000 1.126 710 R CA 0.950 57.137 56.100 0.145 0.000 0.963 710 R CB -0.192 30.159 30.300 0.085 0.000 0.858 710 R HN 0.218 nan 8.270 nan 0.000 0.435 711 K N -0.913 119.498 120.400 0.017 0.000 2.148 711 K HA -0.017 4.302 4.320 -0.002 0.000 0.204 711 K C 1.403 177.990 176.600 -0.022 0.000 1.050 711 K CA 1.479 57.670 56.287 -0.160 0.000 0.942 711 K CB 0.184 32.276 32.500 -0.680 0.000 0.724 711 K HN 0.512 nan 8.250 nan 0.000 0.446 712 G N 0.837 109.716 108.800 0.131 0.000 2.318 712 G HA2 -0.113 3.846 3.960 -0.002 0.000 0.172 712 G HA3 -0.113 3.846 3.960 -0.002 0.000 0.172 712 G C 0.065 175.010 174.900 0.074 0.000 1.002 712 G CA -0.098 45.059 45.100 0.094 0.000 0.697 712 G HN 0.279 nan 8.290 nan 0.000 0.483 713 I N -0.064 120.639 120.570 0.221 0.000 2.882 713 I HA 0.636 4.805 4.170 -0.002 0.000 0.298 713 I C -1.792 174.562 176.117 0.397 0.000 1.462 713 I CA -1.478 59.929 61.300 0.180 0.000 1.000 713 I CB 2.007 40.015 38.000 0.013 0.000 1.340 713 I HN 0.554 nan 8.210 nan 0.000 0.462 714 Y N 3.539 123.969 120.300 0.218 0.000 2.565 714 Y HA 0.423 4.972 4.550 -0.002 0.000 0.330 714 Y C -1.605 174.436 175.900 0.235 0.000 1.150 714 Y CA -1.224 57.010 58.100 0.223 0.000 1.055 714 Y CB 0.765 39.337 38.460 0.186 0.000 1.337 714 Y HN 0.521 nan 8.280 nan 0.000 0.457 715 K N 3.564 124.092 120.400 0.213 0.000 2.383 715 K HA 0.253 4.572 4.320 -0.002 0.000 0.286 715 K C 0.098 176.683 176.600 -0.025 0.000 1.051 715 K CA -0.212 55.974 56.287 -0.168 0.000 0.974 715 K CB 0.647 33.017 32.500 -0.216 0.000 0.968 715 K HN 1.011 nan 8.250 nan 0.000 0.475 716 L N 3.220 124.354 121.223 -0.148 0.000 2.068 716 L HA -0.070 4.268 4.340 -0.002 0.000 0.204 716 L C 0.485 177.366 176.870 0.018 0.000 1.076 716 L CA 1.350 56.215 54.840 0.043 0.000 0.753 716 L CB 0.061 42.137 42.059 0.028 0.000 0.910 716 L HN 0.850 nan 8.230 nan 0.000 0.439 717 E N -2.815 117.334 120.200 -0.084 0.000 2.427 717 E HA 0.228 4.577 4.350 -0.002 0.000 0.279 717 E C -1.277 175.259 176.600 -0.106 0.000 1.120 717 E CA -0.850 55.513 56.400 -0.063 0.000 0.869 717 E CB 1.078 30.770 29.700 -0.015 0.000 1.393 717 E HN -0.290 nan 8.360 nan 0.000 0.443 718 T N 1.141 115.657 114.554 -0.063 0.000 2.848 718 T HA 0.567 4.916 4.350 -0.002 0.000 0.285 718 T C -0.529 174.159 174.700 -0.021 0.000 0.995 718 T CA -0.531 61.537 62.100 -0.053 0.000 0.970 718 T CB 0.548 69.390 68.868 -0.042 0.000 0.976 718 T HN 0.359 nan 8.240 nan 0.000 0.441 719 I N 2.718 123.282 120.570 -0.010 0.000 2.404 719 I HA 0.333 4.502 4.170 -0.002 0.000 0.293 719 I C 0.256 176.382 176.117 0.014 0.000 0.992 719 I CA -1.073 60.231 61.300 0.007 0.000 1.149 719 I CB 1.552 39.562 38.000 0.016 0.000 1.315 719 I HN 0.401 nan 8.210 nan 0.000 0.446 720 E N 4.043 124.252 120.200 0.015 0.000 2.383 720 E HA 0.514 4.863 4.350 -0.002 0.000 0.264 720 E C 0.090 176.707 176.600 0.027 0.000 1.050 720 E CA -0.089 56.322 56.400 0.018 0.000 0.896 720 E CB 1.426 31.135 29.700 0.014 0.000 0.982 720 E HN 0.847 nan 8.360 nan 0.000 0.424 721 G N -0.070 108.748 108.800 0.030 0.000 2.635 721 G HA2 0.203 4.162 3.960 -0.002 0.000 0.295 721 G HA3 0.203 4.162 3.960 -0.002 0.000 0.295 721 G C 0.353 175.275 174.900 0.036 0.000 1.359 721 G CA -0.130 44.994 45.100 0.039 0.000 1.232 721 G HN 0.356 nan 8.290 nan 0.000 0.597 722 S N 1.280 117.000 115.700 0.034 0.000 2.470 722 S HA 0.009 4.478 4.470 -0.002 0.000 0.225 722 S C 1.538 176.159 174.600 0.035 0.000 1.006 722 S CA 0.496 58.714 58.200 0.030 0.000 0.934 722 S CB 0.109 63.324 63.200 0.024 0.000 0.778 722 S HN 0.478 nan 8.310 nan 0.000 0.517 723 K N 1.234 121.662 120.400 0.046 0.000 2.404 723 K HA 0.423 4.742 4.320 -0.002 0.000 0.194 723 K C 0.751 177.382 176.600 0.052 0.000 1.023 723 K CA 0.247 56.564 56.287 0.051 0.000 1.094 723 K CB 0.577 33.117 32.500 0.068 0.000 0.841 723 K HN 0.495 nan 8.250 nan 0.000 0.523 724 G N 0.788 109.617 108.800 0.049 0.000 2.316 724 G HA2 0.306 4.265 3.960 -0.002 0.000 0.296 724 G HA3 0.306 4.265 3.960 -0.002 0.000 0.296 724 G C -2.131 172.795 174.900 0.044 0.000 1.399 724 G CA -0.912 44.214 45.100 0.044 0.000 0.833 724 G HN -0.048 nan 8.290 nan 0.000 0.565 725 K N -0.691 119.734 120.400 0.041 0.000 2.565 725 K HA 0.725 5.044 4.320 -0.002 0.000 0.251 725 K C -0.619 176.010 176.600 0.049 0.000 0.956 725 K CA -0.234 56.080 56.287 0.044 0.000 0.809 725 K CB 1.920 34.445 32.500 0.041 0.000 1.267 725 K HN 1.602 nan 8.250 nan 0.000 0.438 726 V N -0.365 119.583 119.914 0.058 0.000 3.141 726 V HA 0.659 4.778 4.120 -0.002 0.000 0.312 726 V C -1.231 174.925 176.094 0.103 0.000 1.157 726 V CA -0.883 61.460 62.300 0.071 0.000 1.041 726 V CB 2.005 33.863 31.823 0.058 0.000 1.071 726 V HN 0.788 nan 8.190 nan 0.000 0.441 727 Q N 1.206 121.090 119.800 0.141 0.000 2.333 727 Q HA 0.756 5.095 4.340 -0.002 0.000 0.267 727 Q C -1.536 174.596 176.000 0.221 0.000 1.012 727 Q CA -0.531 55.414 55.803 0.237 0.000 0.824 727 Q CB 2.470 31.380 28.738 0.286 0.000 1.290 727 Q HN 0.708 nan 8.270 nan 0.000 0.449 728 L N 3.196 124.565 121.223 0.242 0.000 2.341 728 L HA 0.569 4.908 4.340 -0.002 0.000 0.278 728 L C -1.121 175.899 176.870 0.249 0.000 1.005 728 L CA -0.835 54.119 54.840 0.190 0.000 0.818 728 L CB 1.158 43.285 42.059 0.114 0.000 1.259 728 L HN 0.334 nan 8.230 nan 0.000 0.418 729 L N 2.135 123.488 121.223 0.217 0.000 2.362 729 L HA 0.945 5.284 4.340 -0.002 0.000 0.271 729 L C 0.254 177.238 176.870 0.191 0.000 1.002 729 L CA -0.044 54.927 54.840 0.219 0.000 0.818 729 L CB 2.098 44.328 42.059 0.285 0.000 1.298 729 L HN 0.659 nan 8.230 nan 0.000 0.420 730 G N 0.164 109.046 108.800 0.137 0.000 2.704 730 G HA2 0.712 4.671 3.960 -0.002 0.000 0.293 730 G HA3 0.712 4.671 3.960 -0.002 0.000 0.293 730 G C -1.612 173.341 174.900 0.088 0.000 1.421 730 G CA -0.142 45.040 45.100 0.136 0.000 0.870 730 G HN 0.686 nan 8.290 nan 0.000 0.492 731 S N -0.870 114.915 115.700 0.143 0.000 2.638 731 S HA 0.872 5.341 4.470 -0.002 0.000 0.274 731 S C 0.830 175.501 174.600 0.119 0.000 1.157 731 S CA 0.726 58.993 58.200 0.111 0.000 0.826 731 S CB 1.281 64.619 63.200 0.230 0.000 1.139 731 S HN 2.731 nan 8.310 nan 0.000 0.474 732 G N 2.056 110.910 108.800 0.090 0.000 2.594 732 G HA2 -0.341 3.618 3.960 -0.002 0.000 0.297 732 G HA3 -0.341 3.618 3.960 -0.002 0.000 0.297 732 G C 1.082 176.028 174.900 0.076 0.000 1.273 732 G CA 1.580 46.747 45.100 0.112 0.000 0.974 732 G HN 2.247 nan 8.290 nan 0.000 0.552 733 S N -0.586 115.192 115.700 0.130 0.000 2.515 733 S HA 0.119 4.588 4.470 -0.002 0.000 0.231 733 S C 2.099 176.768 174.600 0.115 0.000 0.987 733 S CA 1.477 59.761 58.200 0.140 0.000 0.936 733 S CB 0.080 63.398 63.200 0.197 0.000 0.766 733 S HN 0.548 nan 8.310 nan 0.000 0.528 734 I N 1.127 121.760 120.570 0.105 0.000 3.226 734 I HA 0.152 4.321 4.170 -0.002 0.000 0.277 734 I C 2.056 178.255 176.117 0.137 0.000 1.243 734 I CA 0.208 61.592 61.300 0.140 0.000 1.459 734 I CB -1.116 36.923 38.000 0.066 0.000 1.093 734 I HN 0.345 nan 8.210 nan 0.000 0.453 735 L N 2.412 123.656 121.223 0.034 0.000 2.042 735 L HA -0.205 4.134 4.340 -0.002 0.000 0.210 735 L C 2.768 179.623 176.870 -0.025 0.000 1.076 735 L CA 1.941 56.772 54.840 -0.014 0.000 0.749 735 L CB -0.692 41.289 42.059 -0.130 0.000 0.893 735 L HN 0.330 nan 8.230 nan 0.000 0.432 736 R N -2.155 118.270 120.500 -0.126 0.000 2.237 736 R HA -0.166 4.173 4.340 -0.002 0.000 0.219 736 R C 1.718 177.890 176.300 -0.214 0.000 1.080 736 R CA 1.712 57.702 56.100 -0.184 0.000 0.995 736 R CB -0.869 29.193 30.300 -0.396 0.000 0.875 736 R HN 0.481 nan 8.270 nan 0.000 0.462 737 H N 0.386 119.425 119.070 -0.051 0.000 2.448 737 H HA 0.006 4.561 4.556 -0.002 0.000 0.292 737 H C 2.123 177.452 175.328 0.000 0.000 1.035 737 H CA 1.401 57.440 56.048 -0.015 0.000 1.349 737 H CB 0.361 30.121 29.762 -0.002 0.000 1.425 737 H HN 0.196 nan 8.280 nan 0.000 0.539 738 V N -0.728 119.253 119.914 0.111 0.000 2.667 738 V HA -0.073 4.046 4.120 -0.002 0.000 0.252 738 V C 2.110 178.235 176.094 0.052 0.000 1.065 738 V CA 1.211 63.557 62.300 0.077 0.000 1.083 738 V CB -0.073 31.799 31.823 0.082 0.000 0.692 738 V HN 0.230 nan 8.190 nan 0.000 0.468 739 R N 0.420 120.942 120.500 0.037 0.000 2.115 739 R HA -0.085 4.254 4.340 -0.002 0.000 0.230 739 R C 2.375 178.688 176.300 0.021 0.000 1.111 739 R CA 1.671 57.791 56.100 0.033 0.000 0.976 739 R CB -0.336 29.990 30.300 0.043 0.000 0.870 739 R HN 0.787 nan 8.270 nan 0.000 0.445 740 E N 0.487 120.688 120.200 0.003 0.000 2.107 740 E HA -0.100 4.249 4.350 -0.002 0.000 0.191 740 E C 1.784 178.398 176.600 0.023 0.000 0.982 740 E CA 0.870 57.272 56.400 0.003 0.000 0.809 740 E CB 0.067 29.755 29.700 -0.020 0.000 0.756 740 E HN 0.256 nan 8.360 nan 0.000 0.459 741 A N 1.207 124.041 122.820 0.023 0.000 1.972 741 A HA -0.081 4.238 4.320 -0.002 0.000 0.219 741 A C 2.340 179.950 177.584 0.043 0.000 1.169 741 A CA 1.626 53.673 52.037 0.016 0.000 0.635 741 A CB -0.574 18.429 19.000 0.005 0.000 0.810 741 A HN 0.394 nan 8.150 nan 0.000 0.446 742 A N -0.569 122.278 122.820 0.045 0.000 1.930 742 A HA -0.093 4.226 4.320 -0.002 0.000 0.217 742 A C 1.982 179.602 177.584 0.059 0.000 1.175 742 A CA 1.989 54.056 52.037 0.051 0.000 0.627 742 A CB -0.345 18.679 19.000 0.040 0.000 0.815 742 A HN 0.445 nan 8.150 nan 0.000 0.443 743 E N 0.223 120.455 120.200 0.053 0.000 2.107 743 E HA -0.035 4.314 4.350 -0.002 0.000 0.191 743 E C 1.687 178.335 176.600 0.079 0.000 0.982 743 E CA 0.898 57.330 56.400 0.054 0.000 0.809 743 E CB -0.344 29.379 29.700 0.038 0.000 0.756 743 E HN 0.642 nan 8.360 nan 0.000 0.459 744 I N -0.063 120.567 120.570 0.101 0.000 2.252 744 I HA -0.234 3.935 4.170 -0.002 0.000 0.245 744 I C 2.252 178.518 176.117 0.247 0.000 1.102 744 I CA 0.637 62.035 61.300 0.163 0.000 1.385 744 I CB -0.162 37.948 38.000 0.184 0.000 1.064 744 I HN 0.122 nan 8.210 nan 0.000 0.414 745 L N 0.419 121.776 121.223 0.224 0.000 2.042 745 L HA -0.240 4.099 4.340 -0.002 0.000 0.210 745 L C 2.793 179.806 176.870 0.239 0.000 1.076 745 L CA 1.552 56.556 54.840 0.273 0.000 0.749 745 L CB -0.588 41.550 42.059 0.132 0.000 0.893 745 L HN 0.263 nan 8.230 nan 0.000 0.432 746 A N -0.651 122.253 122.820 0.140 0.000 1.872 746 A HA -0.191 4.128 4.320 -0.002 0.000 0.214 746 A C 2.379 180.008 177.584 0.074 0.000 1.187 746 A CA 1.426 53.520 52.037 0.096 0.000 0.614 746 A CB -0.348 18.690 19.000 0.063 0.000 0.826 746 A HN 0.215 nan 8.150 nan 0.000 0.442 747 K N -0.624 119.813 120.400 0.062 0.000 2.002 747 K HA -0.160 4.159 4.320 -0.002 0.000 0.209 747 K C 1.187 177.764 176.600 -0.038 0.000 1.048 747 K CA 1.774 58.072 56.287 0.019 0.000 0.930 747 K CB -0.181 32.333 32.500 0.023 0.000 0.714 747 K HN 0.392 nan 8.250 nan 0.000 0.438 748 D N -1.284 119.069 120.400 -0.078 0.000 2.305 748 D HA -0.051 4.588 4.640 -0.002 0.000 0.206 748 D C 0.741 176.655 176.300 -0.643 0.000 0.974 748 D CA 0.995 54.764 54.000 -0.384 0.000 0.871 748 D CB 0.198 40.672 40.800 -0.544 0.000 0.947 748 D HN 0.288 nan 8.370 nan 0.000 0.516 749 Y N -1.064 119.263 120.300 0.045 0.000 2.527 749 Y HA 0.347 4.896 4.550 -0.002 0.000 0.247 749 Y C 1.666 177.585 175.900 0.030 0.000 1.138 749 Y CA -0.161 57.962 58.100 0.038 0.000 1.228 749 Y CB 0.839 39.329 38.460 0.050 0.000 1.252 749 Y HN -0.050 nan 8.280 nan 0.000 0.531 750 G N 0.966 109.836 108.800 0.117 0.000 2.187 750 G HA2 -0.295 3.664 3.960 -0.002 0.000 0.261 750 G HA3 -0.295 3.664 3.960 -0.002 0.000 0.261 750 G C -0.106 174.852 174.900 0.096 0.000 1.000 750 G CA 0.478 45.627 45.100 0.083 0.000 0.718 750 G HN 0.166 nan 8.290 nan 0.000 0.519 751 V N 1.101 121.095 119.914 0.133 0.000 2.385 751 V HA 0.621 4.740 4.120 -0.002 0.000 0.269 751 V C 1.329 177.470 176.094 0.080 0.000 1.043 751 V CA 0.174 62.535 62.300 0.102 0.000 0.906 751 V CB 1.035 32.922 31.823 0.106 0.000 0.995 751 V HN 0.592 nan 8.190 nan 0.000 0.467 752 G N 4.016 112.851 108.800 0.058 0.000 2.588 752 G HA2 0.674 4.633 3.960 -0.002 0.000 0.281 752 G HA3 0.674 4.633 3.960 -0.002 0.000 0.281 752 G C -0.204 174.722 174.900 0.044 0.000 1.236 752 G CA 0.264 45.392 45.100 0.046 0.000 0.969 752 G HN 1.040 nan 8.290 nan 0.000 0.504 753 S N -1.141 114.578 115.700 0.032 0.000 2.595 753 S HA 0.458 4.927 4.470 -0.002 0.000 0.270 753 S C -2.148 172.451 174.600 -0.002 0.000 1.145 753 S CA -0.983 57.236 58.200 0.033 0.000 0.825 753 S CB 2.246 65.472 63.200 0.043 0.000 1.107 753 S HN 0.399 nan 8.310 nan 0.000 0.461 754 D N 1.121 121.518 120.400 -0.006 0.000 2.344 754 D HA 0.571 5.210 4.640 -0.002 0.000 0.239 754 D C -0.765 175.403 176.300 -0.220 0.000 1.064 754 D CA -0.180 53.728 54.000 -0.153 0.000 0.829 754 D CB 1.936 42.673 40.800 -0.103 0.000 1.129 754 D HN 0.467 nan 8.370 nan 0.000 0.506 755 V N 3.607 123.333 119.914 -0.314 0.000 2.398 755 V HA 0.341 4.460 4.120 -0.002 0.000 0.286 755 V C -0.715 175.155 176.094 -0.373 0.000 1.026 755 V CA -0.684 61.501 62.300 -0.192 0.000 0.868 755 V CB 0.543 32.326 31.823 -0.067 0.000 0.982 755 V HN 0.353 nan 8.190 nan 0.000 0.443 756 Y N 1.887 122.152 120.300 -0.058 0.000 2.393 756 Y HA 0.544 5.093 4.550 -0.002 0.000 0.341 756 Y C 0.554 176.321 175.900 -0.222 0.000 0.988 756 Y CA -0.567 57.439 58.100 -0.156 0.000 1.078 756 Y CB 2.130 40.516 38.460 -0.123 0.000 1.203 756 Y HN 0.558 nan 8.280 nan 0.000 0.453 757 S N 2.476 117.994 115.700 -0.302 0.000 2.438 757 S HA 0.536 5.005 4.470 -0.002 0.000 0.293 757 S C -1.024 173.405 174.600 -0.284 0.000 1.141 757 S CA -0.607 57.408 58.200 -0.308 0.000 1.080 757 S CB 0.067 63.019 63.200 -0.413 0.000 0.978 757 S HN 0.449 nan 8.310 nan 0.000 0.479 758 V N 6.389 126.158 119.914 -0.242 0.000 2.304 758 V HA 0.214 4.333 4.120 -0.002 0.000 0.269 758 V C 1.529 177.487 176.094 -0.227 0.000 1.036 758 V CA -0.230 61.838 62.300 -0.388 0.000 0.840 758 V CB 0.206 31.430 31.823 -0.999 0.000 1.036 758 V HN 1.064 nan 8.190 nan 0.000 0.466 759 T N -0.334 114.203 114.554 -0.028 0.000 3.035 759 T HA 0.006 4.355 4.350 -0.002 0.000 0.268 759 T C 0.821 175.618 174.700 0.162 0.000 1.109 759 T CA 0.808 62.992 62.100 0.139 0.000 1.119 759 T CB 0.177 69.221 68.868 0.293 0.000 0.900 759 T HN 0.593 nan 8.240 nan 0.000 0.503 760 S N -0.638 115.024 115.700 -0.062 0.000 2.357 760 S HA 0.395 4.864 4.470 -0.002 0.000 0.209 760 S C -0.140 174.289 174.600 -0.285 0.000 0.981 760 S CA -0.831 57.264 58.200 -0.176 0.000 1.106 760 S CB -0.551 62.410 63.200 -0.399 0.000 1.266 760 S HN 0.237 nan 8.310 nan 0.000 0.410 761 F N 2.026 121.736 119.950 -0.400 0.000 2.216 761 F HA -0.081 4.445 4.527 -0.002 0.000 0.300 761 F C 2.593 178.193 175.800 -0.333 0.000 1.085 761 F CA 1.818 59.522 58.000 -0.493 0.000 1.326 761 F CB 0.074 38.450 39.000 -1.039 0.000 1.027 761 F HN 0.497 nan 8.300 nan 0.000 0.497 762 T N -1.070 113.435 114.554 -0.082 0.000 2.770 762 T HA -0.138 4.211 4.350 -0.002 0.000 0.263 762 T C 1.828 176.458 174.700 -0.117 0.000 1.039 762 T CA 1.130 63.205 62.100 -0.043 0.000 1.142 762 T CB -0.157 68.732 68.868 0.036 0.000 0.868 762 T HN 0.088 nan 8.240 nan 0.000 0.435 763 E N 1.115 121.195 120.200 -0.200 0.000 2.153 763 E HA 0.003 4.352 4.350 -0.002 0.000 0.194 763 E C 2.260 178.759 176.600 -0.168 0.000 0.988 763 E CA 0.630 56.897 56.400 -0.222 0.000 0.811 763 E CB -0.362 29.149 29.700 -0.315 0.000 0.746 763 E HN 0.468 nan 8.360 nan 0.000 0.466 764 L N 0.087 121.225 121.223 -0.142 0.000 2.056 764 L HA -0.126 4.213 4.340 -0.002 0.000 0.207 764 L C 2.509 179.290 176.870 -0.148 0.000 1.078 764 L CA 1.062 55.837 54.840 -0.110 0.000 0.749 764 L CB -0.525 41.483 42.059 -0.085 0.000 0.901 764 L HN 0.055 nan 8.230 nan 0.000 0.433 765 A N 0.235 122.997 122.820 -0.096 0.000 1.877 765 A HA -0.215 4.104 4.320 -0.002 0.000 0.216 765 A C 2.372 179.824 177.584 -0.220 0.000 1.186 765 A CA 1.513 53.498 52.037 -0.087 0.000 0.620 765 A CB -0.476 18.544 19.000 0.034 0.000 0.822 765 A HN 0.296 nan 8.150 nan 0.000 0.443 766 R N -0.406 119.999 120.500 -0.158 0.000 2.081 766 R HA -0.146 4.192 4.340 -0.002 0.000 0.235 766 R C 2.117 178.296 176.300 -0.202 0.000 1.131 766 R CA 1.515 57.524 56.100 -0.152 0.000 0.960 766 R CB -0.401 29.824 30.300 -0.126 0.000 0.856 766 R HN 0.761 nan 8.270 nan 0.000 0.436 767 D N -0.274 119.993 120.400 -0.221 0.000 2.117 767 D HA -0.126 4.513 4.640 -0.002 0.000 0.197 767 D C 1.807 177.916 176.300 -0.319 0.000 0.987 767 D CA 1.524 55.397 54.000 -0.212 0.000 0.829 767 D CB -0.085 40.619 40.800 -0.161 0.000 0.961 767 D HN 0.303 nan 8.370 nan 0.000 0.460 768 G N 0.389 108.825 108.800 -0.606 0.000 2.418 768 G HA2 -0.281 3.678 3.960 -0.002 0.000 0.217 768 G HA3 -0.281 3.678 3.960 -0.002 0.000 0.217 768 G C 1.711 176.101 174.900 -0.849 0.000 1.158 768 G CA 0.688 45.072 45.100 -1.193 0.000 0.771 768 G HN 0.369 nan 8.290 nan 0.000 0.545 769 Q N 0.083 119.535 119.800 -0.579 0.000 2.084 769 Q HA -0.099 4.240 4.340 -0.002 0.000 0.202 769 Q C 2.232 178.207 176.000 -0.042 0.000 0.978 769 Q CA 1.403 57.136 55.803 -0.117 0.000 0.844 769 Q CB -0.074 28.640 28.738 -0.039 0.000 0.898 769 Q HN 0.341 nan 8.270 nan 0.000 0.426 770 D N -0.134 120.215 120.400 -0.085 0.000 2.117 770 D HA -0.139 4.500 4.640 -0.002 0.000 0.197 770 D C 1.894 178.221 176.300 0.045 0.000 0.987 770 D CA 0.898 54.890 54.000 -0.014 0.000 0.829 770 D CB -0.392 40.376 40.800 -0.053 0.000 0.961 770 D HN 0.264 nan 8.370 nan 0.000 0.460 771 C N 1.139 120.433 119.300 -0.009 0.000 2.453 771 C HA -0.062 4.397 4.460 -0.002 0.000 0.277 771 C C 2.517 177.610 174.990 0.172 0.000 1.262 771 C CA 0.412 59.461 59.018 0.051 0.000 1.718 771 C CB -0.545 27.188 27.740 -0.012 0.000 2.031 771 C HN 0.346 nan 8.230 nan 0.000 0.480 772 E N 0.635 120.927 120.200 0.153 0.000 2.110 772 E HA -0.195 4.154 4.350 -0.002 0.000 0.193 772 E C 2.182 178.886 176.600 0.173 0.000 0.988 772 E CA 0.893 57.406 56.400 0.188 0.000 0.804 772 E CB -0.558 29.282 29.700 0.233 0.000 0.745 772 E HN 0.679 nan 8.360 nan 0.000 0.458 773 R N -0.125 120.470 120.500 0.159 0.000 2.073 773 R HA -0.173 4.166 4.340 -0.002 0.000 0.234 773 R C 2.187 178.606 176.300 0.198 0.000 1.134 773 R CA 1.682 57.865 56.100 0.140 0.000 0.952 773 R CB -0.563 29.805 30.300 0.114 0.000 0.850 773 R HN 0.228 nan 8.270 nan 0.000 0.433 774 W N 1.899 123.247 121.300 0.080 0.000 2.381 774 W HA -0.114 4.545 4.660 -0.002 0.000 0.301 774 W C 1.605 178.251 176.519 0.212 0.000 1.205 774 W CA 1.556 58.994 57.345 0.156 0.000 1.285 774 W CB -0.149 29.335 29.460 0.039 0.000 1.133 774 W HN 0.182 nan 8.180 nan 0.000 0.521 775 N N 0.308 119.281 118.700 0.455 0.000 2.069 775 N HA -0.267 4.472 4.740 -0.002 0.000 0.191 775 N C 1.830 177.380 175.510 0.067 0.000 1.031 775 N CA 2.172 55.396 53.050 0.290 0.000 0.852 775 N CB -1.208 37.436 38.487 0.262 0.000 1.018 775 N HN 0.352 nan 8.380 nan 0.000 0.423 776 M N 0.128 119.762 119.600 0.057 0.000 2.213 776 M HA -0.060 4.419 4.480 -0.002 0.000 0.263 776 M C 1.095 177.333 176.300 -0.103 0.000 1.062 776 M CA 1.359 56.652 55.300 -0.011 0.000 1.105 776 M CB 0.052 32.657 32.600 0.009 0.000 1.385 776 M HN 0.041 nan 8.290 nan 0.000 0.417 777 L N -0.864 120.257 121.223 -0.169 0.000 2.558 777 L HA 0.018 4.357 4.340 -0.002 0.000 0.225 777 L C 0.065 176.489 176.870 -0.742 0.000 1.128 777 L CA 0.195 54.808 54.840 -0.379 0.000 0.868 777 L CB -0.231 41.606 42.059 -0.369 0.000 1.006 777 L HN 0.359 nan 8.230 nan 0.000 0.454 778 H N -0.920 117.850 119.070 -0.500 0.000 2.379 778 H HA 0.166 4.721 4.556 -0.002 0.000 0.229 778 H C -1.674 173.456 175.328 -0.330 0.000 1.423 778 H CA -1.427 54.274 56.048 -0.578 0.000 1.375 778 H CB 0.387 29.382 29.762 -1.279 0.000 1.592 778 H HN -0.091 nan 8.280 nan 0.000 0.507 779 P HA -0.156 nan 4.420 nan 0.000 0.221 779 P C 0.859 178.143 177.300 -0.027 0.000 1.145 779 P CA 0.789 63.850 63.100 -0.066 0.000 0.795 779 P CB 0.617 32.275 31.700 -0.071 0.000 0.775 780 L N -1.120 120.084 121.223 -0.030 0.000 2.567 780 L HA 0.175 4.514 4.340 -0.002 0.000 0.225 780 L C 1.191 178.084 176.870 0.038 0.000 1.119 780 L CA 0.766 55.607 54.840 0.002 0.000 0.871 780 L CB -1.042 41.015 42.059 -0.005 0.000 1.036 780 L HN -0.089 nan 8.230 nan 0.000 0.459 781 E N -0.495 119.738 120.200 0.055 0.000 2.250 781 E HA 0.277 4.626 4.350 -0.002 0.000 0.269 781 E C -0.117 176.593 176.600 0.184 0.000 1.018 781 E CA -0.323 56.164 56.400 0.145 0.000 0.873 781 E CB 0.806 30.647 29.700 0.235 0.000 1.134 781 E HN -0.096 nan 8.360 nan 0.000 0.403 782 T N 3.697 118.366 114.554 0.193 0.000 2.853 782 T HA 0.168 4.517 4.350 -0.002 0.000 0.298 782 T C -2.185 172.645 174.700 0.217 0.000 0.978 782 T CA -0.861 61.329 62.100 0.151 0.000 1.152 782 T CB 0.077 69.002 68.868 0.095 0.000 0.914 782 T HN 0.103 nan 8.240 nan 0.000 0.539 783 P HA 0.120 nan 4.420 nan 0.000 0.264 783 P C 0.170 177.541 177.300 0.118 0.000 1.193 783 P CA -0.066 63.151 63.100 0.193 0.000 0.763 783 P CB 0.472 32.248 31.700 0.126 0.000 0.810 784 R N 1.553 122.115 120.500 0.103 0.000 2.539 784 R HA 0.351 4.690 4.340 -0.002 0.000 0.275 784 R C -0.504 175.793 176.300 -0.006 0.000 1.077 784 R CA -0.694 55.369 56.100 -0.062 0.000 1.097 784 R CB 0.604 30.753 30.300 -0.252 0.000 1.018 784 R HN 0.253 nan 8.270 nan 0.000 0.483 785 V N 4.698 124.593 119.914 -0.031 0.000 2.370 785 V HA 0.224 4.343 4.120 -0.002 0.000 0.283 785 V C -2.055 174.033 176.094 -0.010 0.000 1.023 785 V CA -2.278 60.018 62.300 -0.007 0.000 0.857 785 V CB 1.351 33.164 31.823 -0.016 0.000 0.985 785 V HN 0.665 nan 8.190 nan 0.000 0.443 786 P HA 0.001 nan 4.420 nan 0.000 0.266 786 P C 0.346 177.657 177.300 0.018 0.000 1.195 786 P CA 0.122 63.215 63.100 -0.010 0.000 0.768 786 P CB 0.412 32.114 31.700 0.003 0.000 0.838 787 Y N 3.776 124.022 120.300 -0.091 0.000 2.151 787 Y HA -0.233 4.316 4.550 -0.002 0.000 0.284 787 Y C 2.025 177.888 175.900 -0.063 0.000 1.166 787 Y CA 1.543 59.602 58.100 -0.068 0.000 1.163 787 Y CB -0.510 37.910 38.460 -0.067 0.000 0.974 787 Y HN 0.329 nan 8.280 nan 0.000 0.511 788 I N -0.371 120.191 120.570 -0.012 0.000 2.361 788 I HA -0.282 3.887 4.170 -0.002 0.000 0.251 788 I C 2.219 178.228 176.117 -0.180 0.000 1.133 788 I CA 1.530 62.758 61.300 -0.119 0.000 1.413 788 I CB -0.322 37.636 38.000 -0.070 0.000 1.073 788 I HN 0.329 nan 8.210 nan 0.000 0.424 789 A N -0.438 122.315 122.820 -0.112 0.000 2.067 789 A HA -0.153 4.166 4.320 -0.002 0.000 0.217 789 A C 2.139 179.646 177.584 -0.127 0.000 1.156 789 A CA 0.917 52.894 52.037 -0.100 0.000 0.683 789 A CB -0.326 18.653 19.000 -0.035 0.000 0.808 789 A HN 0.573 nan 8.150 nan 0.000 0.455 790 Q N -0.877 118.811 119.800 -0.186 0.000 2.269 790 Q HA 0.003 4.342 4.340 -0.002 0.000 0.201 790 Q C 1.839 177.691 176.000 -0.246 0.000 0.946 790 Q CA 1.139 56.818 55.803 -0.207 0.000 0.877 790 Q CB 0.065 28.650 28.738 -0.255 0.000 0.963 790 Q HN 0.494 nan 8.270 nan 0.000 0.472 791 V N 0.353 120.067 119.914 -0.333 0.000 2.599 791 V HA -0.036 4.083 4.120 -0.002 0.000 0.245 791 V C 1.257 177.307 176.094 -0.072 0.000 1.046 791 V CA 0.938 63.106 62.300 -0.220 0.000 1.065 791 V CB 0.007 31.664 31.823 -0.276 0.000 0.703 791 V HN 0.272 nan 8.190 nan 0.000 0.464 792 M N 0.786 120.266 119.600 -0.199 0.000 2.219 792 M HA 0.334 4.813 4.480 -0.002 0.000 0.280 792 M C 0.183 176.449 176.300 -0.056 0.000 1.189 792 M CA -0.046 55.134 55.300 -0.199 0.000 1.010 792 M CB 0.611 32.986 32.600 -0.375 0.000 1.422 792 M HN 0.372 nan 8.290 nan 0.000 0.504 793 N N -0.030 118.665 118.700 -0.007 0.000 3.201 793 N HA 0.278 5.017 4.740 -0.002 0.000 0.344 793 N C -0.869 174.639 175.510 -0.004 0.000 1.465 793 N CA -0.551 52.505 53.050 0.010 0.000 0.731 793 N CB 0.519 39.035 38.487 0.049 0.000 1.677 793 N HN 0.598 nan 8.380 nan 0.000 0.631 794 D N -1.025 119.379 120.400 0.007 0.000 2.339 794 D HA 0.174 4.813 4.640 -0.002 0.000 0.217 794 D C 0.432 176.745 176.300 0.021 0.000 1.050 794 D CA -0.373 53.630 54.000 0.004 0.000 0.856 794 D CB -0.330 40.472 40.800 0.002 0.000 0.922 794 D HN 0.655 nan 8.370 nan 0.000 0.518 795 A N 1.319 124.162 122.820 0.038 0.000 2.445 795 A HA 0.393 4.712 4.320 -0.002 0.000 0.242 795 A C -2.266 175.352 177.584 0.056 0.000 1.075 795 A CA -1.026 51.040 52.037 0.049 0.000 0.777 795 A CB -0.205 18.834 19.000 0.064 0.000 1.013 795 A HN 0.021 nan 8.150 nan 0.000 0.493 796 P HA 0.201 nan 4.420 nan 0.000 0.263 796 P C -0.463 176.888 177.300 0.086 0.000 1.175 796 P CA 0.822 63.958 63.100 0.060 0.000 0.761 796 P CB 0.526 32.251 31.700 0.041 0.000 0.794 797 A N 3.140 126.034 122.820 0.123 0.000 2.374 797 A HA 0.706 5.025 4.320 -0.002 0.000 0.317 797 A C -1.002 176.663 177.584 0.135 0.000 1.094 797 A CA -0.586 51.556 52.037 0.174 0.000 0.765 797 A CB 1.302 20.458 19.000 0.261 0.000 1.268 797 A HN 0.321 nan 8.150 nan 0.000 0.438 798 V N 0.622 120.593 119.914 0.095 0.000 2.709 798 V HA 0.773 4.892 4.120 -0.002 0.000 0.308 798 V C 0.085 176.189 176.094 0.016 0.000 1.062 798 V CA -0.234 62.057 62.300 -0.015 0.000 0.901 798 V CB 1.654 33.474 31.823 -0.006 0.000 1.003 798 V HN 1.405 nan 8.190 nan 0.000 0.425 799 A N 2.813 125.569 122.820 -0.105 0.000 2.371 799 A HA 0.916 5.235 4.320 -0.002 0.000 0.311 799 A C -0.531 177.030 177.584 -0.038 0.000 1.068 799 A CA -0.563 51.478 52.037 0.008 0.000 0.744 799 A CB 2.029 21.053 19.000 0.040 0.000 1.239 799 A HN 0.762 nan 8.150 nan 0.000 0.435 800 S N 0.405 116.137 115.700 0.052 0.000 2.547 800 S HA 0.846 5.315 4.470 -0.002 0.000 0.281 800 S C -0.546 174.116 174.600 0.103 0.000 1.118 800 S CA -0.207 58.014 58.200 0.034 0.000 0.947 800 S CB 1.584 64.805 63.200 0.035 0.000 1.053 800 S HN 0.911 nan 8.310 nan 0.000 0.482 801 T N 1.943 116.552 114.554 0.090 0.000 2.841 801 T HA 0.341 4.690 4.350 -0.002 0.000 0.296 801 T C -0.565 174.186 174.700 0.086 0.000 1.166 801 T CA -0.465 61.752 62.100 0.196 0.000 1.007 801 T CB 1.658 70.737 68.868 0.351 0.000 1.253 801 T HN 0.553 nan 8.240 nan 0.000 0.511 802 D N -0.069 120.379 120.400 0.079 0.000 2.325 802 D HA 0.198 4.837 4.640 -0.002 0.000 0.225 802 D C -0.655 175.293 176.300 -0.586 0.000 1.096 802 D CA 0.405 54.266 54.000 -0.233 0.000 0.844 802 D CB 0.038 40.683 40.800 -0.257 0.000 0.925 802 D HN 0.325 nan 8.370 nan 0.000 0.513 803 Y N -0.061 120.189 120.300 -0.083 0.000 2.621 803 Y HA 0.335 4.884 4.550 -0.002 0.000 0.334 803 Y C 0.914 176.772 175.900 -0.070 0.000 1.074 803 Y CA -1.475 56.556 58.100 -0.116 0.000 1.149 803 Y CB 0.717 39.037 38.460 -0.232 0.000 1.302 803 Y HN -0.188 nan 8.280 nan 0.000 0.501 804 M N 0.157 119.796 119.600 0.066 0.000 2.252 804 M HA 0.143 4.622 4.480 -0.002 0.000 0.321 804 M C 0.510 176.839 176.300 0.048 0.000 1.070 804 M CA 0.075 55.386 55.300 0.018 0.000 1.143 804 M CB 0.464 33.071 32.600 0.012 0.000 1.498 804 M HN 0.698 nan 8.290 nan 0.000 0.445 805 K N 0.828 121.218 120.400 -0.017 0.000 2.127 805 K HA -0.206 4.113 4.320 -0.002 0.000 0.208 805 K C 1.740 178.305 176.600 -0.058 0.000 1.047 805 K CA 1.694 57.946 56.287 -0.058 0.000 0.927 805 K CB -0.530 31.921 32.500 -0.081 0.000 0.716 805 K HN 0.630 nan 8.250 nan 0.000 0.450 806 L N 0.642 121.858 121.223 -0.011 0.000 2.189 806 L HA -0.172 4.167 4.340 -0.002 0.000 0.214 806 L C 1.920 178.798 176.870 0.013 0.000 1.097 806 L CA 1.447 56.286 54.840 -0.002 0.000 0.764 806 L CB -0.533 41.540 42.059 0.023 0.000 0.900 806 L HN 0.113 nan 8.230 nan 0.000 0.436 807 F N 0.215 120.089 119.950 -0.128 0.000 2.126 807 F HA -0.206 4.320 4.527 -0.002 0.000 0.299 807 F C 2.166 177.692 175.800 -0.456 0.000 1.096 807 F CA 1.553 59.442 58.000 -0.185 0.000 1.255 807 F CB -0.590 38.338 39.000 -0.120 0.000 0.997 807 F HN 0.156 nan 8.300 nan 0.000 0.479 808 A N -1.012 121.352 122.820 -0.759 0.000 2.115 808 A HA 0.068 4.387 4.320 -0.002 0.000 0.211 808 A C 2.041 179.345 177.584 -0.467 0.000 1.169 808 A CA 0.532 51.731 52.037 -1.396 0.000 0.787 808 A CB -0.544 17.738 19.000 -1.196 0.000 0.858 808 A HN 0.414 nan 8.150 nan 0.000 0.474 809 E N 0.352 120.415 120.200 -0.230 0.000 2.274 809 E HA -0.208 4.141 4.350 -0.002 0.000 0.194 809 E C 2.018 178.629 176.600 0.018 0.000 0.996 809 E CA 1.014 57.402 56.400 -0.020 0.000 0.840 809 E CB -0.090 29.578 29.700 -0.053 0.000 0.772 809 E HN 0.906 nan 8.360 nan 0.000 0.491 810 Q N 0.192 119.970 119.800 -0.037 0.000 2.364 810 Q HA -0.111 4.228 4.340 -0.002 0.000 0.209 810 Q C 1.811 177.869 176.000 0.096 0.000 0.977 810 Q CA 1.496 57.314 55.803 0.024 0.000 0.885 810 Q CB -0.267 28.483 28.738 0.019 0.000 0.941 810 Q HN 0.277 nan 8.270 nan 0.000 0.464 811 V N -2.736 117.238 119.914 0.100 0.000 3.647 811 V HA 0.220 4.339 4.120 -0.002 0.000 0.279 811 V C 2.010 178.055 176.094 -0.080 0.000 1.314 811 V CA 0.338 62.739 62.300 0.168 0.000 1.125 811 V CB -0.158 31.770 31.823 0.177 0.000 0.907 811 V HN 0.123 nan 8.190 nan 0.000 0.434 812 R N 2.122 122.552 120.500 -0.118 0.000 2.133 812 R HA -0.187 4.152 4.340 -0.002 0.000 0.245 812 R C 2.106 178.199 176.300 -0.345 0.000 1.137 812 R CA 2.925 58.904 56.100 -0.202 0.000 0.947 812 R CB -1.560 28.733 30.300 -0.012 0.000 0.865 812 R HN 0.519 nan 8.270 nan 0.000 0.437 813 T N -0.216 114.031 114.554 -0.511 0.000 2.778 813 T HA -0.190 4.159 4.350 -0.002 0.000 0.269 813 T C 1.141 175.374 174.700 -0.777 0.000 1.050 813 T CA 1.926 63.598 62.100 -0.713 0.000 1.137 813 T CB -0.350 67.930 68.868 -0.980 0.000 0.860 813 T HN 0.453 nan 8.240 nan 0.000 0.468 814 Y N -0.098 120.140 120.300 -0.105 0.000 2.478 814 Y HA 0.361 4.910 4.550 -0.002 0.000 0.261 814 Y C 0.996 176.797 175.900 -0.164 0.000 1.127 814 Y CA -0.649 57.385 58.100 -0.109 0.000 1.288 814 Y CB 0.030 38.438 38.460 -0.087 0.000 1.084 814 Y HN -0.090 nan 8.280 nan 0.000 0.530 815 V N 5.392 125.179 119.914 -0.212 0.000 2.446 815 V HA -0.001 4.118 4.120 -0.002 0.000 0.276 815 V C -1.235 174.745 176.094 -0.190 0.000 1.030 815 V CA -1.064 61.060 62.300 -0.293 0.000 1.033 815 V CB 0.956 32.406 31.823 -0.621 0.000 0.993 815 V HN 0.150 nan 8.190 nan 0.000 0.477 816 P HA 0.099 nan 4.420 nan 0.000 0.247 816 P C 0.193 177.454 177.300 -0.066 0.000 1.225 816 P CA 0.290 63.339 63.100 -0.085 0.000 0.768 816 P CB 0.328 31.987 31.700 -0.069 0.000 1.020 817 A N 1.208 123.982 122.820 -0.076 0.000 2.293 817 A HA 0.290 4.609 4.320 -0.002 0.000 0.302 817 A C 1.390 178.966 177.584 -0.012 0.000 1.119 817 A CA -0.517 51.503 52.037 -0.027 0.000 0.823 817 A CB 0.632 19.633 19.000 0.002 0.000 1.097 817 A HN 0.041 nan 8.150 nan 0.000 0.491 818 D N 0.631 121.034 120.400 0.005 0.000 2.144 818 D HA -0.103 4.536 4.640 -0.002 0.000 0.200 818 D C -0.235 176.080 176.300 0.025 0.000 0.978 818 D CA 1.125 55.130 54.000 0.008 0.000 0.833 818 D CB 0.015 40.821 40.800 0.009 0.000 0.961 818 D HN 0.459 nan 8.370 nan 0.000 0.470 819 D N -1.331 119.097 120.400 0.046 0.000 2.498 819 D HA 0.317 4.956 4.640 -0.002 0.000 0.247 819 D C -1.861 174.526 176.300 0.145 0.000 1.070 819 D CA -0.782 53.259 54.000 0.068 0.000 0.842 819 D CB 1.227 42.053 40.800 0.042 0.000 1.361 819 D HN -0.038 nan 8.370 nan 0.000 0.484 820 Y N 2.899 123.183 120.300 -0.026 0.000 2.344 820 Y HA 0.411 4.960 4.550 -0.002 0.000 0.328 820 Y C -1.181 174.700 175.900 -0.031 0.000 1.067 820 Y CA -0.765 57.319 58.100 -0.027 0.000 1.247 820 Y CB 0.691 39.128 38.460 -0.039 0.000 1.113 820 Y HN 0.284 nan 8.280 nan 0.000 0.465 821 R N 4.138 124.485 120.500 -0.255 0.000 2.312 821 R HA 0.720 5.059 4.340 -0.002 0.000 0.311 821 R C -1.349 174.674 176.300 -0.462 0.000 1.004 821 R CA -0.759 55.175 56.100 -0.276 0.000 0.902 821 R CB 1.562 31.782 30.300 -0.134 0.000 1.073 821 R HN 0.438 nan 8.270 nan 0.000 0.457 822 V N 5.725 125.394 119.914 -0.409 0.000 2.448 822 V HA 0.379 4.498 4.120 -0.002 0.000 0.295 822 V C -0.198 175.766 176.094 -0.216 0.000 1.025 822 V CA -0.728 61.338 62.300 -0.390 0.000 0.859 822 V CB 1.691 33.260 31.823 -0.423 0.000 0.988 822 V HN 0.592 nan 8.190 nan 0.000 0.431 823 L N 4.131 125.253 121.223 -0.168 0.000 2.334 823 L HA 0.964 5.303 4.340 -0.002 0.000 0.275 823 L C 0.575 177.384 176.870 -0.101 0.000 1.036 823 L CA -0.185 54.584 54.840 -0.118 0.000 0.807 823 L CB 1.890 43.899 42.059 -0.082 0.000 1.231 823 L HN 0.804 nan 8.230 nan 0.000 0.438 824 G N -0.583 108.161 108.800 -0.093 0.000 2.608 824 G HA2 0.393 4.352 3.960 -0.002 0.000 0.291 824 G HA3 0.393 4.352 3.960 -0.002 0.000 0.291 824 G C -0.354 174.498 174.900 -0.081 0.000 1.425 824 G CA -0.204 44.853 45.100 -0.071 0.000 0.787 824 G HN 0.489 nan 8.290 nan 0.000 0.484 825 T N -1.110 113.352 114.554 -0.152 0.000 3.268 825 T HA 0.315 4.664 4.350 -0.002 0.000 0.244 825 T C -0.269 174.300 174.700 -0.219 0.000 0.915 825 T CA -0.355 61.549 62.100 -0.327 0.000 0.935 825 T CB -0.505 67.926 68.868 -0.729 0.000 1.110 825 T HN 0.283 nan 8.240 nan 0.000 0.573 826 D N 1.692 122.078 120.400 -0.023 0.000 2.472 826 D HA 0.477 5.116 4.640 -0.002 0.000 0.237 826 D C 1.021 177.405 176.300 0.139 0.000 1.141 826 D CA 1.483 55.481 54.000 -0.004 0.000 0.875 826 D CB 0.210 40.997 40.800 -0.022 0.000 1.192 826 D HN 0.762 nan 8.370 nan 0.000 0.450 827 G N 0.311 109.133 108.800 0.036 0.000 2.515 827 G HA2 -0.075 3.884 3.960 -0.002 0.000 0.686 827 G HA3 -0.075 3.884 3.960 -0.002 0.000 0.686 827 G C -0.886 174.099 174.900 0.142 0.000 1.274 827 G CA -1.188 43.981 45.100 0.114 0.000 0.874 827 G HN 0.303 nan 8.290 nan 0.000 0.631 828 F N 1.269 121.356 119.950 0.229 0.000 2.471 828 F HA 0.482 5.008 4.527 -0.002 0.000 0.353 828 F C 1.698 177.704 175.800 0.344 0.000 1.113 828 F CA 0.968 59.089 58.000 0.202 0.000 1.262 828 F CB 1.108 40.177 39.000 0.115 0.000 1.146 828 F HN 0.727 nan 8.300 nan 0.000 0.578 829 G N 2.734 111.832 108.800 0.496 0.000 2.634 829 G HA2 0.558 4.517 3.960 -0.002 0.000 0.255 829 G HA3 0.558 4.517 3.960 -0.002 0.000 0.255 829 G C -0.769 174.302 174.900 0.285 0.000 1.205 829 G CA -0.721 44.643 45.100 0.441 0.000 0.884 829 G HN 0.750 nan 8.290 nan 0.000 0.549 830 R N -1.438 119.180 120.500 0.196 0.000 2.733 830 R HA 0.498 4.837 4.340 -0.002 0.000 0.272 830 R C -1.261 175.069 176.300 0.050 0.000 1.029 830 R CA -0.839 55.301 56.100 0.067 0.000 0.888 830 R CB 0.779 31.048 30.300 -0.052 0.000 1.251 830 R HN 0.378 nan 8.270 nan 0.000 0.464 831 S N 0.587 116.296 115.700 0.015 0.000 2.513 831 S HA 0.415 4.884 4.470 -0.002 0.000 0.276 831 S C -0.669 173.931 174.600 -0.000 0.000 1.254 831 S CA -0.276 57.932 58.200 0.012 0.000 1.053 831 S CB 0.560 63.761 63.200 0.002 0.000 0.958 831 S HN 0.547 nan 8.310 nan 0.000 0.491 832 D N -0.038 120.371 120.400 0.016 0.000 2.809 832 D HA 0.163 4.802 4.640 -0.002 0.000 0.336 832 D C -0.712 175.608 176.300 0.033 0.000 1.367 832 D CA -0.362 53.648 54.000 0.016 0.000 0.815 832 D CB 1.199 42.004 40.800 0.008 0.000 1.381 832 D HN 0.539 nan 8.370 nan 0.000 0.471 833 S N -0.234 115.488 115.700 0.037 0.000 2.584 833 S HA 0.244 4.713 4.470 -0.002 0.000 0.270 833 S C 1.281 175.921 174.600 0.066 0.000 1.346 833 S CA -0.138 58.092 58.200 0.049 0.000 1.018 833 S CB 1.282 64.510 63.200 0.047 0.000 0.899 833 S HN 0.479 nan 8.310 nan 0.000 0.542 834 R N 0.813 121.356 120.500 0.072 0.000 2.096 834 R HA -0.134 4.205 4.340 -0.002 0.000 0.235 834 R C 2.411 178.763 176.300 0.087 0.000 1.127 834 R CA 1.753 57.902 56.100 0.080 0.000 0.968 834 R CB -0.477 29.877 30.300 0.090 0.000 0.861 834 R HN 0.950 nan 8.270 nan 0.000 0.440 835 E N 0.926 121.181 120.200 0.092 0.000 2.051 835 E HA -0.205 4.144 4.350 -0.002 0.000 0.192 835 E C 1.535 178.204 176.600 0.114 0.000 0.991 835 E CA 1.362 57.821 56.400 0.099 0.000 0.799 835 E CB 0.048 29.796 29.700 0.080 0.000 0.748 835 E HN 0.205 nan 8.360 nan 0.000 0.449 836 N N 0.355 119.114 118.700 0.100 0.000 2.188 836 N HA -0.093 4.646 4.740 -0.002 0.000 0.184 836 N C 1.882 177.489 175.510 0.162 0.000 1.018 836 N CA 0.819 53.940 53.050 0.118 0.000 0.858 836 N CB -0.125 38.403 38.487 0.069 0.000 0.989 836 N HN 0.262 nan 8.380 nan 0.000 0.426 837 L N 0.258 121.573 121.223 0.152 0.000 2.109 837 L HA -0.014 4.325 4.340 -0.002 0.000 0.207 837 L C 2.189 179.233 176.870 0.290 0.000 1.086 837 L CA 0.798 55.777 54.840 0.232 0.000 0.760 837 L CB -0.153 42.049 42.059 0.238 0.000 0.910 837 L HN 0.071 nan 8.230 nan 0.000 0.437 838 R N -1.432 119.174 120.500 0.178 0.000 2.189 838 R HA -0.151 4.188 4.340 -0.002 0.000 0.218 838 R C 2.117 178.509 176.300 0.153 0.000 1.074 838 R CA 0.765 56.929 56.100 0.105 0.000 0.991 838 R CB -0.130 30.149 30.300 -0.035 0.000 0.883 838 R HN 0.306 nan 8.270 nan 0.000 0.457 839 H N -0.875 118.263 119.070 0.113 0.000 2.399 839 H HA -0.022 4.533 4.556 -0.002 0.000 0.300 839 H C 1.989 177.350 175.328 0.055 0.000 1.048 839 H CA 1.407 57.560 56.048 0.176 0.000 1.370 839 H CB 0.044 29.924 29.762 0.198 0.000 1.428 839 H HN 0.191 nan 8.280 nan 0.000 0.534 840 H N -0.395 118.684 119.070 0.014 0.000 2.319 840 H HA -0.164 4.391 4.556 -0.002 0.000 0.299 840 H C 1.031 176.136 175.328 -0.372 0.000 1.092 840 H CA 1.776 57.705 56.048 -0.198 0.000 1.302 840 H CB -0.397 29.198 29.762 -0.279 0.000 1.373 840 H HN 0.393 nan 8.280 nan 0.000 0.497 841 F N 1.055 120.883 119.950 -0.204 0.000 2.802 841 F HA 0.038 4.563 4.527 -0.002 0.000 0.300 841 F C 0.515 176.044 175.800 -0.451 0.000 1.168 841 F CA 0.506 58.329 58.000 -0.295 0.000 1.433 841 F CB 0.068 38.995 39.000 -0.122 0.000 1.115 841 F HN 0.198 nan 8.300 nan 0.000 0.582 842 E N -0.554 119.291 120.200 -0.591 0.000 2.252 842 E HA -0.201 4.148 4.350 -0.002 0.000 0.218 842 E C 0.505 176.730 176.600 -0.625 0.000 1.253 842 E CA 0.439 56.053 56.400 -1.310 0.000 0.705 842 E CB -1.869 27.012 29.700 -1.365 0.000 1.172 842 E HN 0.434 nan 8.360 nan 0.000 0.369 843 V N -3.072 116.687 119.914 -0.260 0.000 3.398 843 V HA 0.086 4.205 4.120 -0.002 0.000 0.298 843 V C 0.633 176.723 176.094 -0.007 0.000 1.496 843 V CA 0.257 62.501 62.300 -0.092 0.000 1.044 843 V CB 0.110 31.884 31.823 -0.082 0.000 0.880 843 V HN 0.300 nan 8.190 nan 0.000 0.443 844 D N 1.373 121.817 120.400 0.074 0.000 2.414 844 D HA 0.496 5.135 4.640 -0.002 0.000 0.251 844 D C 1.624 178.005 176.300 0.135 0.000 1.252 844 D CA 0.321 54.386 54.000 0.108 0.000 0.999 844 D CB 1.306 42.222 40.800 0.194 0.000 1.093 844 D HN 0.157 nan 8.370 nan 0.000 0.515 845 A N 0.326 123.223 122.820 0.128 0.000 1.903 845 A HA -0.237 4.082 4.320 -0.002 0.000 0.219 845 A C 2.172 179.659 177.584 -0.162 0.000 1.191 845 A CA 3.213 55.262 52.037 0.020 0.000 0.638 845 A CB -1.475 17.539 19.000 0.023 0.000 0.823 845 A HN 0.718 nan 8.150 nan 0.000 0.451 846 S N -1.715 113.829 115.700 -0.260 0.000 2.399 846 S HA -0.196 4.273 4.470 -0.002 0.000 0.231 846 S C 1.856 176.163 174.600 -0.487 0.000 1.022 846 S CA 1.508 59.289 58.200 -0.700 0.000 0.983 846 S CB -0.784 62.101 63.200 -0.524 0.000 0.803 846 S HN 0.598 nan 8.310 nan 0.000 0.480 847 Y N 1.419 121.615 120.300 -0.174 0.000 2.286 847 Y HA 0.087 4.635 4.550 -0.002 0.000 0.293 847 Y C 2.737 178.570 175.900 -0.110 0.000 1.124 847 Y CA 0.816 58.840 58.100 -0.126 0.000 1.178 847 Y CB -0.330 38.059 38.460 -0.118 0.000 1.010 847 Y HN 0.123 nan 8.280 nan 0.000 0.536 848 V N -1.110 118.827 119.914 0.039 0.000 2.343 848 V HA -0.273 3.846 4.120 -0.002 0.000 0.247 848 V C 2.159 178.228 176.094 -0.040 0.000 1.051 848 V CA 1.587 63.891 62.300 0.006 0.000 1.036 848 V CB -0.842 30.991 31.823 0.017 0.000 0.654 848 V HN 0.208 nan 8.190 nan 0.000 0.451 849 V N -0.320 119.528 119.914 -0.110 0.000 2.261 849 V HA -0.238 3.881 4.120 -0.002 0.000 0.246 849 V C 2.444 178.479 176.094 -0.099 0.000 1.047 849 V CA 2.047 64.275 62.300 -0.120 0.000 1.015 849 V CB -0.476 31.221 31.823 -0.210 0.000 0.642 849 V HN 0.402 nan 8.190 nan 0.000 0.446 850 V N 0.182 120.041 119.914 -0.090 0.000 2.407 850 V HA -0.269 3.850 4.120 -0.002 0.000 0.248 850 V C 2.655 178.729 176.094 -0.034 0.000 1.055 850 V CA 2.035 64.313 62.300 -0.037 0.000 1.049 850 V CB -1.036 30.764 31.823 -0.038 0.000 0.662 850 V HN 0.574 nan 8.190 nan 0.000 0.455 851 A N -0.234 122.573 122.820 -0.021 0.000 1.898 851 A HA -0.059 4.260 4.320 -0.002 0.000 0.216 851 A C 2.420 179.986 177.584 -0.029 0.000 1.181 851 A CA 1.917 53.944 52.037 -0.016 0.000 0.620 851 A CB -0.693 18.300 19.000 -0.012 0.000 0.819 851 A HN 0.553 nan 8.150 nan 0.000 0.442 852 A N -0.043 122.755 122.820 -0.036 0.000 1.877 852 A HA -0.042 4.277 4.320 -0.002 0.000 0.216 852 A C 2.141 179.693 177.584 -0.052 0.000 1.186 852 A CA 1.476 53.494 52.037 -0.032 0.000 0.620 852 A CB -0.679 18.305 19.000 -0.027 0.000 0.822 852 A HN 0.463 nan 8.150 nan 0.000 0.443 853 L N -0.581 120.583 121.223 -0.098 0.000 2.131 853 L HA -0.147 4.192 4.340 -0.002 0.000 0.210 853 L C 2.770 179.600 176.870 -0.067 0.000 1.092 853 L CA 0.999 55.764 54.840 -0.125 0.000 0.759 853 L CB -0.853 41.076 42.059 -0.218 0.000 0.903 853 L HN 0.516 nan 8.230 nan 0.000 0.435 854 G N -0.091 108.681 108.800 -0.047 0.000 2.422 854 G HA2 -0.218 3.741 3.960 -0.002 0.000 0.218 854 G HA3 -0.218 3.741 3.960 -0.002 0.000 0.218 854 G C 1.424 176.312 174.900 -0.019 0.000 1.146 854 G CA 0.555 45.639 45.100 -0.027 0.000 0.769 854 G HN 0.467 nan 8.290 nan 0.000 0.547 855 E N 0.084 120.275 120.200 -0.016 0.000 2.112 855 E HA 0.075 4.424 4.350 -0.002 0.000 0.190 855 E C 2.498 179.097 176.600 -0.002 0.000 0.979 855 E CA 0.201 56.598 56.400 -0.005 0.000 0.814 855 E CB -0.165 29.536 29.700 0.003 0.000 0.762 855 E HN 0.334 nan 8.360 nan 0.000 0.460 856 L N 0.751 121.970 121.223 -0.007 0.000 2.141 856 L HA -0.118 4.221 4.340 -0.002 0.000 0.209 856 L C 2.524 179.393 176.870 -0.001 0.000 1.094 856 L CA 0.814 55.653 54.840 -0.002 0.000 0.763 856 L CB -0.420 41.635 42.059 -0.006 0.000 0.908 856 L HN 0.165 nan 8.230 nan 0.000 0.437 857 A N -0.239 122.576 122.820 -0.008 0.000 1.897 857 A HA -0.148 4.171 4.320 -0.002 0.000 0.215 857 A C 2.165 179.749 177.584 -0.001 0.000 1.181 857 A CA 1.122 53.157 52.037 -0.004 0.000 0.620 857 A CB -0.193 18.801 19.000 -0.010 0.000 0.821 857 A HN 0.132 nan 8.150 nan 0.000 0.443 858 K N 0.096 120.495 120.400 -0.002 0.000 2.209 858 K HA -0.018 4.301 4.320 -0.002 0.000 0.204 858 K C 1.723 178.325 176.600 0.003 0.000 1.048 858 K CA 1.158 57.445 56.287 0.000 0.000 0.940 858 K CB -0.315 32.184 32.500 -0.001 0.000 0.729 858 K HN 0.476 nan 8.250 nan 0.000 0.451 859 R N -0.851 119.652 120.500 0.005 0.000 2.310 859 R HA 0.094 4.432 4.340 -0.002 0.000 0.202 859 R C 0.797 177.101 176.300 0.008 0.000 0.933 859 R CA 0.595 56.699 56.100 0.007 0.000 1.054 859 R CB 0.207 30.513 30.300 0.010 0.000 0.985 859 R HN 0.345 nan 8.270 nan 0.000 0.489 860 G N 0.813 109.617 108.800 0.007 0.000 2.168 860 G HA2 -0.358 3.601 3.960 -0.002 0.000 0.263 860 G HA3 -0.358 3.601 3.960 -0.002 0.000 0.263 860 G C 0.639 175.547 174.900 0.012 0.000 0.977 860 G CA 0.652 45.757 45.100 0.009 0.000 0.659 860 G HN 0.442 nan 8.290 nan 0.000 0.533 861 E N -0.384 119.824 120.200 0.013 0.000 2.208 861 E HA 0.232 4.581 4.350 -0.002 0.000 0.193 861 E C 1.531 178.144 176.600 0.023 0.000 0.988 861 E CA 1.222 57.633 56.400 0.018 0.000 0.828 861 E CB 0.027 29.738 29.700 0.019 0.000 0.763 861 E HN 0.906 nan 8.360 nan 0.000 0.478 862 I N -3.377 117.205 120.570 0.019 0.000 3.191 862 I HA 0.463 4.632 4.170 -0.002 0.000 0.313 862 I C -0.953 175.175 176.117 0.018 0.000 1.193 862 I CA -1.335 59.980 61.300 0.025 0.000 0.968 862 I CB 2.066 40.082 38.000 0.026 0.000 1.262 862 I HN -0.355 nan 8.210 nan 0.000 0.456 863 D N 1.617 122.031 120.400 0.023 0.000 2.304 863 D HA 0.264 4.903 4.640 -0.002 0.000 0.247 863 D C 0.732 177.039 176.300 0.012 0.000 1.089 863 D CA -0.312 53.698 54.000 0.017 0.000 0.910 863 D CB 1.615 42.427 40.800 0.020 0.000 1.199 863 D HN 0.516 nan 8.370 nan 0.000 0.426 864 K N 1.560 121.964 120.400 0.007 0.000 2.209 864 K HA -0.121 4.198 4.320 -0.002 0.000 0.204 864 K C 1.503 178.106 176.600 0.005 0.000 1.048 864 K CA 0.842 57.130 56.287 0.003 0.000 0.940 864 K CB 0.099 32.600 32.500 0.002 0.000 0.729 864 K HN 0.377 nan 8.250 nan 0.000 0.451 865 K N 0.759 121.165 120.400 0.009 0.000 2.209 865 K HA -0.085 4.234 4.320 -0.002 0.000 0.204 865 K C 1.958 178.569 176.600 0.017 0.000 1.048 865 K CA 0.759 57.052 56.287 0.010 0.000 0.940 865 K CB 0.012 32.519 32.500 0.011 0.000 0.729 865 K HN -0.053 nan 8.250 nan 0.000 0.451 866 V N 0.741 120.671 119.914 0.026 0.000 2.343 866 V HA -0.203 3.916 4.120 -0.002 0.000 0.247 866 V C 2.165 178.274 176.094 0.026 0.000 1.051 866 V CA 1.799 64.129 62.300 0.051 0.000 1.036 866 V CB -0.200 31.662 31.823 0.064 0.000 0.654 866 V HN 0.260 nan 8.190 nan 0.000 0.451 867 V N 0.108 120.018 119.914 -0.006 0.000 2.591 867 V HA 0.002 4.121 4.120 -0.002 0.000 0.249 867 V C 2.422 178.516 176.094 0.000 0.000 1.053 867 V CA 1.850 64.138 62.300 -0.019 0.000 1.068 867 V CB -0.276 31.530 31.823 -0.028 0.000 0.689 867 V HN 0.407 nan 8.190 nan 0.000 0.462 868 A N -0.036 122.785 122.820 0.001 0.000 1.972 868 A HA -0.179 4.140 4.320 -0.002 0.000 0.219 868 A C 1.883 179.463 177.584 -0.006 0.000 1.169 868 A CA 1.931 53.968 52.037 0.000 0.000 0.635 868 A CB -0.651 18.350 19.000 0.001 0.000 0.810 868 A HN 0.633 nan 8.150 nan 0.000 0.446 869 D N -0.202 120.194 120.400 -0.006 0.000 2.194 869 D HA 0.097 4.736 4.640 -0.002 0.000 0.204 869 D C 2.184 178.444 176.300 -0.068 0.000 0.964 869 D CA 1.193 55.177 54.000 -0.025 0.000 0.846 869 D CB -0.300 40.495 40.800 -0.008 0.000 0.962 869 D HN 0.410 nan 8.370 nan 0.000 0.490 870 A N 0.866 123.663 122.820 -0.039 0.000 1.898 870 A HA -0.097 4.222 4.320 -0.002 0.000 0.216 870 A C 2.314 179.874 177.584 -0.040 0.000 1.181 870 A CA 0.684 52.661 52.037 -0.100 0.000 0.620 870 A CB -0.670 18.392 19.000 0.102 0.000 0.819 870 A HN 0.148 nan 8.150 nan 0.000 0.442 871 I N -0.227 120.363 120.570 0.033 0.000 2.208 871 I HA -0.321 3.848 4.170 -0.002 0.000 0.245 871 I C 2.937 179.063 176.117 0.014 0.000 1.097 871 I CA 1.193 62.518 61.300 0.041 0.000 1.363 871 I CB -0.225 37.783 38.000 0.013 0.000 1.051 871 I HN 0.379 nan 8.210 nan 0.000 0.413 872 A N 0.405 123.209 122.820 -0.027 0.000 1.872 872 A HA -0.225 4.094 4.320 -0.002 0.000 0.214 872 A C 2.387 179.928 177.584 -0.072 0.000 1.187 872 A CA 1.618 53.636 52.037 -0.032 0.000 0.614 872 A CB -0.504 18.475 19.000 -0.035 0.000 0.826 872 A HN 0.334 nan 8.150 nan 0.000 0.442 873 K N -0.825 119.468 120.400 -0.179 0.000 2.044 873 K HA -0.150 4.169 4.320 -0.002 0.000 0.210 873 K C 1.064 177.502 176.600 -0.269 0.000 1.049 873 K CA 1.786 57.888 56.287 -0.308 0.000 0.927 873 K CB -0.346 31.818 32.500 -0.561 0.000 0.713 873 K HN 0.484 nan 8.250 nan 0.000 0.443 874 F N 1.214 121.169 119.950 0.008 0.000 2.769 874 F HA 0.142 4.668 4.527 -0.002 0.000 0.304 874 F C -0.179 175.634 175.800 0.021 0.000 1.158 874 F CA -0.169 57.834 58.000 0.005 0.000 1.398 874 F CB -0.450 38.537 39.000 -0.023 0.000 1.094 874 F HN 0.171 nan 8.300 nan 0.000 0.553 875 N N 1.277 120.060 118.700 0.139 0.000 2.714 875 N HA -0.220 4.519 4.740 -0.002 0.000 0.253 875 N C -0.714 174.930 175.510 0.224 0.000 1.024 875 N CA 0.037 53.163 53.050 0.126 0.000 0.726 875 N CB -1.234 37.300 38.487 0.078 0.000 0.908 875 N HN 0.328 nan 8.380 nan 0.000 0.542 876 I N 0.169 120.824 120.570 0.141 0.000 2.336 876 I HA 0.117 4.286 4.170 -0.002 0.000 0.292 876 I C 0.205 176.365 176.117 0.072 0.000 0.991 876 I CA -0.559 60.779 61.300 0.064 0.000 1.227 876 I CB 1.109 38.998 38.000 -0.185 0.000 1.366 876 I HN 0.080 nan 8.210 nan 0.000 0.466 877 D N 5.956 126.420 120.400 0.106 0.000 2.422 877 D HA 0.236 4.875 4.640 -0.002 0.000 0.227 877 D C 0.916 177.255 176.300 0.065 0.000 1.190 877 D CA -0.055 53.993 54.000 0.080 0.000 0.905 877 D CB 1.484 42.336 40.800 0.086 0.000 1.034 877 D HN 0.647 nan 8.370 nan 0.000 0.507 878 A N 3.776 126.624 122.820 0.046 0.000 2.070 878 A HA -0.128 4.191 4.320 -0.002 0.000 0.220 878 A C 1.229 178.829 177.584 0.027 0.000 1.159 878 A CA 1.025 53.085 52.037 0.039 0.000 0.656 878 A CB 0.148 19.163 19.000 0.026 0.000 0.800 878 A HN 0.519 nan 8.150 nan 0.000 0.453 879 D N -0.190 120.225 120.400 0.024 0.000 2.462 879 D HA 0.072 4.711 4.640 -0.002 0.000 0.221 879 D C 0.112 176.418 176.300 0.010 0.000 1.173 879 D CA -0.077 53.931 54.000 0.014 0.000 0.831 879 D CB 0.182 40.990 40.800 0.014 0.000 1.001 879 D HN 0.687 nan 8.370 nan 0.000 0.499 880 K N 0.359 120.764 120.400 0.009 0.000 2.202 880 K HA 0.268 4.587 4.320 -0.002 0.000 0.264 880 K C 0.351 176.937 176.600 -0.024 0.000 1.010 880 K CA -0.529 55.758 56.287 -0.001 0.000 0.940 880 K CB 1.499 33.999 32.500 -0.001 0.000 0.983 880 K HN -0.326 nan 8.250 nan 0.000 0.475 881 V N 2.056 121.958 119.914 -0.021 0.000 2.901 881 V HA -0.132 3.987 4.120 -0.002 0.000 0.307 881 V C 0.781 176.833 176.094 -0.069 0.000 1.084 881 V CA -0.045 62.238 62.300 -0.028 0.000 1.184 881 V CB 0.028 31.846 31.823 -0.007 0.000 0.941 881 V HN 0.961 nan 8.190 nan 0.000 0.493 882 N N 5.042 123.706 118.700 -0.061 0.000 2.411 882 N HA 0.019 4.758 4.740 -0.002 0.000 0.261 882 N C -1.695 173.749 175.510 -0.109 0.000 1.248 882 N CA -0.890 52.109 53.050 -0.086 0.000 0.885 882 N CB 0.920 39.374 38.487 -0.054 0.000 1.062 882 N HN 0.376 nan 8.380 nan 0.000 0.471 883 P HA -0.213 nan 4.420 nan 0.000 0.218 883 P C 0.927 178.210 177.300 -0.028 0.000 1.146 883 P CA 1.093 64.043 63.100 -0.250 0.000 0.813 883 P CB 0.120 31.563 31.700 -0.428 0.000 0.778 884 R N -0.545 119.947 120.500 -0.013 0.000 2.120 884 R HA -0.107 4.232 4.340 -0.002 0.000 0.234 884 R C 1.387 177.704 176.300 0.028 0.000 1.123 884 R CA 1.219 57.322 56.100 0.004 0.000 0.975 884 R CB -0.505 29.779 30.300 -0.027 0.000 0.866 884 R HN 0.110 nan 8.270 nan 0.000 0.446 885 L N 0.023 121.261 121.223 0.025 0.000 2.477 885 L HA 0.282 4.621 4.340 -0.002 0.000 0.220 885 L C 1.104 178.020 176.870 0.077 0.000 1.106 885 L CA 0.570 55.439 54.840 0.050 0.000 0.851 885 L CB -0.704 41.368 42.059 0.022 0.000 0.994 885 L HN 0.119 nan 8.230 nan 0.000 0.462 886 A N 0.000 122.864 122.820 0.073 0.000 2.254 886 A HA 0.000 4.319 4.320 -0.002 0.000 0.244 886 A CA 0.000 52.093 52.037 0.094 0.000 0.836 886 A CB 0.000 19.080 19.000 0.133 0.000 0.831 886 A HN 0.000 nan 8.150 nan 0.000 0.486