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 3iec_1_C DATA FIRST_RESID 49 DATA SEQUENCE HIGNYRLLKT IGXXXXAKVK LARHILTGKE VAVKIIDKTQ LNSSSLQKLF DATA SEQUENCE REVRIMKVLN HPNIVKLFEV IETEKTLYLV MEYASGGEVF DYLVAHGWMK DATA SEQUENCE EKEARAKFRQ IVSAVQYCHQ KFIVHRDLKA ENLLLDADMN IKIADFGFSN DATA SEQUENCE EFTFGNKLDT FCGSPPYAAP ELFQGKKYDG PEVDVWSLGV ILYTLVSGSL DATA SEQUENCE PFDGQNLKEL RERVLRGKYR IPFYMSTDCE NLLKKFLILN PSKRGTLEQI DATA SEQUENCE MKDRWMNVGH EDDELKPYVE PLPDYKDPRR TELMVSMGYT REEIQDSLVG DATA SEQUENCE QRYNEVMATY LLLGY 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 49 H HA 0.000 nan 4.556 nan 0.000 0.296 49 H C 0.000 175.307 175.328 -0.034 0.000 0.993 49 H CA 0.000 56.043 56.048 -0.008 0.000 1.023 49 H CB 0.000 29.751 29.762 -0.019 0.000 1.292 50 I N 2.881 123.472 120.570 0.036 0.000 2.586 50 I HA 0.426 4.595 4.170 -0.002 0.000 0.288 50 I C 0.781 176.967 176.117 0.115 0.000 1.147 50 I CA 1.211 62.445 61.300 -0.110 0.000 1.047 50 I CB 0.972 38.686 38.000 -0.477 0.000 1.244 50 I HN 1.174 nan 8.210 nan 0.000 0.429 51 G N 7.139 116.019 108.800 0.133 0.000 2.611 51 G HA2 -0.373 3.586 3.960 -0.002 0.000 0.301 51 G HA3 -0.373 3.586 3.960 -0.002 0.000 0.301 51 G C 0.319 175.283 174.900 0.106 0.000 1.233 51 G CA 0.808 46.001 45.100 0.155 0.000 0.993 51 G HN 0.789 nan 8.290 nan 0.000 0.553 52 N N 0.469 119.161 118.700 -0.014 0.000 2.362 52 N HA 0.354 5.093 4.740 -0.002 0.000 0.211 52 N C -0.779 174.375 175.510 -0.594 0.000 1.170 52 N CA 0.002 52.836 53.050 -0.361 0.000 0.828 52 N CB 0.126 38.305 38.487 -0.515 0.000 1.034 52 N HN 0.392 nan 8.380 nan 0.000 0.475 53 Y N 0.271 120.561 120.300 -0.017 0.000 2.376 53 Y HA 0.352 4.901 4.550 -0.002 0.000 0.340 53 Y C 0.119 176.028 175.900 0.015 0.000 0.965 53 Y CA -1.187 56.912 58.100 -0.001 0.000 1.078 53 Y CB 1.100 39.575 38.460 0.026 0.000 1.193 53 Y HN -0.141 nan 8.280 nan 0.000 0.452 54 R N 4.015 124.587 120.500 0.119 0.000 2.207 54 R HA 0.546 4.885 4.340 -0.002 0.000 0.334 54 R C -1.397 174.957 176.300 0.090 0.000 1.013 54 R CA -0.430 55.725 56.100 0.092 0.000 0.858 54 R CB 0.379 30.693 30.300 0.024 0.000 1.094 54 R HN 0.779 nan 8.270 nan 0.000 0.457 55 L N 5.755 127.027 121.223 0.083 0.000 2.395 55 L HA 0.345 4.684 4.340 -0.002 0.000 0.269 55 L C 0.192 177.078 176.870 0.027 0.000 1.133 55 L CA -0.305 54.565 54.840 0.051 0.000 0.812 55 L CB 0.738 42.823 42.059 0.044 0.000 1.125 55 L HN 0.578 nan 8.230 nan 0.000 0.452 56 L N 1.073 122.300 121.223 0.005 0.000 2.816 56 L HA 0.464 4.803 4.340 -0.002 0.000 0.245 56 L C -0.076 176.787 176.870 -0.012 0.000 1.687 56 L CA -1.122 53.713 54.840 -0.007 0.000 1.762 56 L CB 0.557 42.602 42.059 -0.023 0.000 2.007 56 L HN 0.525 nan 8.230 nan 0.000 0.558 57 K N 0.332 120.720 120.400 -0.020 0.000 2.380 57 K HA 0.125 4.444 4.320 -0.002 0.000 0.267 57 K C -0.757 175.835 176.600 -0.012 0.000 0.990 57 K CA -0.136 56.145 56.287 -0.011 0.000 0.946 57 K CB 0.294 32.791 32.500 -0.006 0.000 0.937 57 K HN 0.341 nan 8.250 nan 0.000 0.491 58 T N 2.981 117.536 114.554 0.001 0.000 2.761 58 T HA 0.190 4.539 4.350 -0.002 0.000 0.296 58 T C 0.969 175.678 174.700 0.016 0.000 0.934 58 T CA -0.537 61.566 62.100 0.006 0.000 1.091 58 T CB -0.035 68.839 68.868 0.009 0.000 0.896 58 T HN 0.677 nan 8.240 nan 0.000 0.515 59 I N 0.339 120.922 120.570 0.022 0.000 4.018 59 I HA 0.589 4.758 4.170 -0.002 0.000 0.337 59 I C 0.757 176.906 176.117 0.054 0.000 1.327 59 I CA -0.435 60.897 61.300 0.053 0.000 1.100 59 I CB 0.285 38.340 38.000 0.092 0.000 1.025 59 I HN 0.622 nan 8.210 nan 0.000 0.396 66 K N 0.883 121.257 120.400 -0.042 0.000 2.382 66 K HA 0.467 4.786 4.320 -0.002 0.000 0.275 66 K C -0.303 176.289 176.600 -0.013 0.000 1.009 66 K CA -0.287 55.987 56.287 -0.022 0.000 0.970 66 K CB 1.191 33.682 32.500 -0.015 0.000 0.934 66 K HN 0.305 nan 8.250 nan 0.000 0.479 67 V N 3.284 123.199 119.914 0.001 0.000 2.376 67 V HA 0.207 4.326 4.120 -0.002 0.000 0.287 67 V C -0.354 175.748 176.094 0.013 0.000 1.015 67 V CA -0.867 61.441 62.300 0.014 0.000 0.834 67 V CB 0.965 32.805 31.823 0.028 0.000 1.001 67 V HN 0.653 nan 8.190 nan 0.000 0.428 68 K N 3.409 123.815 120.400 0.010 0.000 2.138 68 K HA 0.606 4.925 4.320 -0.002 0.000 0.263 68 K C -0.603 175.971 176.600 -0.043 0.000 0.965 68 K CA -0.885 55.398 56.287 -0.006 0.000 0.868 68 K CB 2.250 34.757 32.500 0.012 0.000 1.083 68 K HN 0.479 nan 8.250 nan 0.000 0.443 69 L N 2.154 123.319 121.223 -0.097 0.000 2.439 69 L HA 0.400 4.739 4.340 -0.002 0.000 0.269 69 L C -0.696 176.114 176.870 -0.100 0.000 1.179 69 L CA 0.701 55.422 54.840 -0.198 0.000 0.828 69 L CB 0.801 42.680 42.059 -0.300 0.000 1.106 69 L HN 0.821 nan 8.230 nan 0.000 0.467 70 A N 5.131 127.904 122.820 -0.080 0.000 2.594 70 A HA 0.788 5.107 4.320 -0.002 0.000 0.291 70 A C -1.011 176.606 177.584 0.054 0.000 1.105 70 A CA -0.823 51.227 52.037 0.021 0.000 0.694 70 A CB 1.313 20.362 19.000 0.083 0.000 1.291 70 A HN 0.656 nan 8.150 nan 0.000 0.410 71 R N 1.027 121.582 120.500 0.091 0.000 2.480 71 R HA 0.305 4.644 4.340 -0.002 0.000 0.306 71 R C -0.921 175.429 176.300 0.084 0.000 0.958 71 R CA -0.644 55.497 56.100 0.068 0.000 0.861 71 R CB 1.395 31.700 30.300 0.007 0.000 1.171 71 R HN 0.898 nan 8.270 nan 0.000 0.445 72 H N 5.002 124.037 119.070 -0.057 0.000 2.848 72 H HA 0.019 4.573 4.556 -0.002 0.000 0.317 72 H C 1.208 176.400 175.328 -0.228 0.000 1.046 72 H CA 0.232 56.102 56.048 -0.298 0.000 1.470 72 H CB 0.900 30.472 29.762 -0.316 0.000 1.483 72 H HN 0.676 nan 8.280 nan 0.000 0.548 73 I N 2.676 122.889 120.570 -0.596 0.000 2.353 73 I HA -0.173 3.996 4.170 -0.002 0.000 0.248 73 I C 1.734 177.647 176.117 -0.339 0.000 1.119 73 I CA 0.910 61.986 61.300 -0.375 0.000 1.417 73 I CB -0.130 37.675 38.000 -0.324 0.000 1.078 73 I HN 0.455 nan 8.210 nan 0.000 0.421 74 L N 0.991 121.909 121.223 -0.509 0.000 2.156 74 L HA -0.050 4.289 4.340 -0.002 0.000 0.208 74 L C 2.581 179.439 176.870 -0.020 0.000 1.095 74 L CA 1.764 56.487 54.840 -0.196 0.000 0.770 74 L CB -0.694 41.315 42.059 -0.083 0.000 0.914 74 L HN 0.539 nan 8.230 nan 0.000 0.439 75 T N -5.205 109.417 114.554 0.114 0.000 2.990 75 T HA 0.250 4.599 4.350 -0.002 0.000 0.250 75 T C 1.488 176.196 174.700 0.014 0.000 1.041 75 T CA 0.471 62.626 62.100 0.091 0.000 1.010 75 T CB 0.801 69.720 68.868 0.085 0.000 1.003 75 T HN 0.360 nan 8.240 nan 0.000 0.499 76 G N 1.961 110.760 108.800 -0.003 0.000 2.168 76 G HA2 -0.235 3.724 3.960 -0.002 0.000 0.263 76 G HA3 -0.235 3.724 3.960 -0.002 0.000 0.263 76 G C 0.017 174.896 174.900 -0.036 0.000 0.977 76 G CA 0.093 45.176 45.100 -0.029 0.000 0.659 76 G HN 0.577 nan 8.290 nan 0.000 0.533 77 K N 0.850 121.215 120.400 -0.059 0.000 2.218 77 K HA 0.368 4.687 4.320 -0.002 0.000 0.276 77 K C 0.445 176.988 176.600 -0.094 0.000 1.022 77 K CA -0.425 55.769 56.287 -0.155 0.000 0.946 77 K CB 1.290 33.568 32.500 -0.370 0.000 1.000 77 K HN 0.551 nan 8.250 nan 0.000 0.468 78 E N 1.737 121.890 120.200 -0.079 0.000 2.289 78 E HA 0.252 4.601 4.350 -0.002 0.000 0.278 78 E C -0.568 176.036 176.600 0.006 0.000 1.032 78 E CA -0.599 55.789 56.400 -0.019 0.000 0.854 78 E CB 0.790 30.507 29.700 0.028 0.000 1.046 78 E HN 0.359 nan 8.360 nan 0.000 0.409 79 V N 0.144 120.073 119.914 0.024 0.000 3.181 79 V HA 0.880 4.999 4.120 -0.002 0.000 0.308 79 V C -0.924 175.191 176.094 0.034 0.000 1.214 79 V CA -0.984 61.377 62.300 0.103 0.000 1.053 79 V CB 1.537 33.430 31.823 0.118 0.000 1.069 79 V HN 0.708 nan 8.190 nan 0.000 0.441 80 A N 1.246 124.140 122.820 0.124 0.000 2.276 80 A HA 0.815 5.134 4.320 -0.002 0.000 0.316 80 A C -0.572 177.042 177.584 0.050 0.000 1.229 80 A CA -0.605 51.478 52.037 0.076 0.000 0.851 80 A CB 1.110 20.225 19.000 0.192 0.000 1.165 80 A HN 1.400 nan 8.150 nan 0.000 0.513 81 V N 4.476 124.395 119.914 0.009 0.000 2.313 81 V HA 0.219 4.337 4.120 -0.002 0.000 0.278 81 V C 0.222 176.335 176.094 0.032 0.000 1.017 81 V CA -0.775 61.526 62.300 0.001 0.000 0.823 81 V CB 1.152 32.958 31.823 -0.029 0.000 1.010 81 V HN 0.836 nan 8.190 nan 0.000 0.443 82 K N 4.906 125.321 120.400 0.025 0.000 2.379 82 K HA 0.451 4.770 4.320 -0.002 0.000 0.284 82 K C -0.619 175.965 176.600 -0.027 0.000 1.044 82 K CA -0.042 56.243 56.287 -0.003 0.000 0.974 82 K CB 0.985 33.475 32.500 -0.017 0.000 0.962 82 K HN 0.569 nan 8.250 nan 0.000 0.474 83 I N 6.246 126.773 120.570 -0.072 0.000 2.382 83 I HA 0.304 4.473 4.170 -0.002 0.000 0.285 83 I C -0.166 175.818 176.117 -0.222 0.000 1.007 83 I CA -0.537 60.641 61.300 -0.204 0.000 1.142 83 I CB 0.926 38.851 38.000 -0.125 0.000 1.289 83 I HN 0.311 nan 8.210 nan 0.000 0.453 84 I N 4.933 125.330 120.570 -0.287 0.000 2.389 84 I HA 0.223 4.392 4.170 -0.002 0.000 0.288 84 I C -0.317 175.667 176.117 -0.222 0.000 0.999 84 I CA -0.613 60.562 61.300 -0.208 0.000 1.129 84 I CB 1.648 39.541 38.000 -0.178 0.000 1.288 84 I HN 0.455 nan 8.210 nan 0.000 0.444 85 D N 6.344 126.647 120.400 -0.161 0.000 2.339 85 D HA 0.108 4.747 4.640 -0.002 0.000 0.256 85 D C 0.766 176.998 176.300 -0.112 0.000 1.214 85 D CA 0.159 54.080 54.000 -0.132 0.000 0.877 85 D CB 1.108 41.851 40.800 -0.095 0.000 1.111 85 D HN 0.412 nan 8.370 nan 0.000 0.478 86 K N 1.604 121.938 120.400 -0.109 0.000 2.186 86 K HA -0.071 4.248 4.320 -0.002 0.000 0.202 86 K C 1.997 178.564 176.600 -0.055 0.000 1.052 86 K CA 1.083 57.316 56.287 -0.090 0.000 0.965 86 K CB -0.092 32.354 32.500 -0.090 0.000 0.746 86 K HN 0.613 nan 8.250 nan 0.000 0.457 87 T N 1.108 115.634 114.554 -0.046 0.000 2.649 87 T HA -0.314 4.035 4.350 -0.002 0.000 0.268 87 T C 2.039 176.726 174.700 -0.022 0.000 1.036 87 T CA 1.938 64.022 62.100 -0.027 0.000 1.157 87 T CB -0.529 68.324 68.868 -0.025 0.000 0.861 87 T HN 0.446 nan 8.240 nan 0.000 0.445 88 Q N 0.730 120.514 119.800 -0.027 0.000 2.389 88 Q HA 0.308 4.647 4.340 -0.002 0.000 0.204 88 Q C 0.922 176.912 176.000 -0.017 0.000 0.944 88 Q CA 0.064 55.855 55.803 -0.020 0.000 0.908 88 Q CB -0.474 28.250 28.738 -0.023 0.000 1.002 88 Q HN 0.482 nan 8.270 nan 0.000 0.493 89 L N 3.194 124.403 121.223 -0.024 0.000 2.439 89 L HA 0.109 4.448 4.340 -0.002 0.000 0.269 89 L C 0.408 177.276 176.870 -0.004 0.000 1.179 89 L CA -0.369 54.460 54.840 -0.019 0.000 0.828 89 L CB 0.368 42.406 42.059 -0.034 0.000 1.106 89 L HN 0.366 nan 8.230 nan 0.000 0.467 90 N N 0.214 118.916 118.700 0.002 0.000 2.482 90 N HA 0.197 4.936 4.740 -0.002 0.000 0.279 90 N C 0.444 175.967 175.510 0.022 0.000 1.182 90 N CA -0.785 52.271 53.050 0.011 0.000 0.969 90 N CB 1.334 39.827 38.487 0.010 0.000 1.201 90 N HN 0.440 nan 8.380 nan 0.000 0.523 91 S N 0.574 116.291 115.700 0.027 0.000 2.390 91 S HA -0.287 4.182 4.470 -0.002 0.000 0.234 91 S C 1.914 176.540 174.600 0.044 0.000 1.063 91 S CA 2.042 60.266 58.200 0.040 0.000 1.108 91 S CB -0.639 62.579 63.200 0.029 0.000 0.975 91 S HN 0.735 nan 8.310 nan 0.000 0.442 92 S N 0.435 116.153 115.700 0.029 0.000 2.370 92 S HA -0.105 4.364 4.470 -0.002 0.000 0.226 92 S C 1.961 176.581 174.600 0.034 0.000 1.033 92 S CA 1.846 60.062 58.200 0.028 0.000 1.011 92 S CB -0.381 62.829 63.200 0.017 0.000 0.852 92 S HN 0.506 nan 8.310 nan 0.000 0.457 93 S N 0.928 116.645 115.700 0.027 0.000 2.436 93 S HA 0.107 4.576 4.470 -0.002 0.000 0.228 93 S C 1.591 176.195 174.600 0.007 0.000 1.014 93 S CA 0.733 58.944 58.200 0.018 0.000 0.950 93 S CB -0.323 62.881 63.200 0.006 0.000 0.784 93 S HN 0.458 nan 8.310 nan 0.000 0.504 94 L N 2.385 123.622 121.223 0.024 0.000 2.027 94 L HA -0.070 4.268 4.340 -0.002 0.000 0.206 94 L C 2.478 179.430 176.870 0.137 0.000 1.074 94 L CA 1.970 56.828 54.840 0.029 0.000 0.745 94 L CB -0.991 41.121 42.059 0.088 0.000 0.898 94 L HN 0.361 nan 8.230 nan 0.000 0.433 95 Q N -0.240 119.662 119.800 0.171 0.000 2.077 95 Q HA -0.288 4.051 4.340 -0.002 0.000 0.206 95 Q C 2.115 178.205 176.000 0.150 0.000 0.989 95 Q CA 2.424 58.344 55.803 0.195 0.000 0.853 95 Q CB -0.277 28.521 28.738 0.099 0.000 0.907 95 Q HN 0.495 nan 8.270 nan 0.000 0.418 96 K N -0.124 120.326 120.400 0.083 0.000 2.103 96 K HA -0.166 4.153 4.320 -0.002 0.000 0.207 96 K C 2.094 178.715 176.600 0.036 0.000 1.048 96 K CA 1.311 57.634 56.287 0.061 0.000 0.930 96 K CB -0.246 32.287 32.500 0.055 0.000 0.716 96 K HN 0.214 nan 8.250 nan 0.000 0.444 97 L N 0.445 121.657 121.223 -0.018 0.000 2.056 97 L HA -0.090 4.249 4.340 -0.002 0.000 0.207 97 L C 1.824 178.620 176.870 -0.123 0.000 1.078 97 L CA 1.581 56.352 54.840 -0.115 0.000 0.749 97 L CB -0.504 41.416 42.059 -0.232 0.000 0.901 97 L HN 0.067 nan 8.230 nan 0.000 0.433 98 F N -0.166 119.775 119.950 -0.016 0.000 2.126 98 F HA -0.237 4.289 4.527 -0.002 0.000 0.299 98 F C 2.803 178.589 175.800 -0.025 0.000 1.096 98 F CA 1.767 59.754 58.000 -0.021 0.000 1.255 98 F CB -0.366 38.625 39.000 -0.015 0.000 0.997 98 F HN 0.099 nan 8.300 nan 0.000 0.479 99 R N 0.975 121.572 120.500 0.161 0.000 2.081 99 R HA -0.213 4.126 4.340 -0.002 0.000 0.235 99 R C 2.157 178.484 176.300 0.045 0.000 1.131 99 R CA 1.928 58.079 56.100 0.085 0.000 0.960 99 R CB -0.542 29.800 30.300 0.071 0.000 0.856 99 R HN 0.383 nan 8.270 nan 0.000 0.436 100 E N -0.016 120.204 120.200 0.033 0.000 2.085 100 E HA -0.171 4.178 4.350 -0.002 0.000 0.194 100 E C 1.873 178.451 176.600 -0.036 0.000 0.994 100 E CA 1.726 58.133 56.400 0.011 0.000 0.801 100 E CB 0.081 29.782 29.700 0.002 0.000 0.743 100 E HN 0.240 nan 8.360 nan 0.000 0.453 101 V N 0.947 120.836 119.914 -0.043 0.000 2.358 101 V HA -0.220 3.899 4.120 -0.002 0.000 0.246 101 V C 2.589 178.624 176.094 -0.098 0.000 1.047 101 V CA 2.027 64.276 62.300 -0.084 0.000 1.035 101 V CB -0.619 31.166 31.823 -0.063 0.000 0.658 101 V HN 0.289 nan 8.190 nan 0.000 0.452 102 R N -0.014 120.469 120.500 -0.029 0.000 2.083 102 R HA -0.163 4.176 4.340 -0.002 0.000 0.237 102 R C 2.268 178.528 176.300 -0.066 0.000 1.137 102 R CA 1.942 58.025 56.100 -0.030 0.000 0.951 102 R CB -0.322 29.985 30.300 0.013 0.000 0.851 102 R HN 0.459 nan 8.270 nan 0.000 0.434 103 I N 0.423 120.952 120.570 -0.068 0.000 2.179 103 I HA -0.330 3.839 4.170 -0.002 0.000 0.242 103 I C 2.477 178.462 176.117 -0.220 0.000 1.088 103 I CA 1.501 62.738 61.300 -0.104 0.000 1.357 103 I CB -0.194 37.774 38.000 -0.053 0.000 1.051 103 I HN 0.287 nan 8.210 nan 0.000 0.409 104 M N 0.139 119.574 119.600 -0.275 0.000 2.149 104 M HA -0.238 4.241 4.480 -0.002 0.000 0.261 104 M C 2.184 178.319 176.300 -0.275 0.000 1.064 104 M CA 1.783 56.865 55.300 -0.362 0.000 1.102 104 M CB -0.442 31.977 32.600 -0.302 0.000 1.369 104 M HN 0.107 nan 8.290 nan 0.000 0.408 105 K N 0.060 120.297 120.400 -0.271 0.000 2.209 105 K HA -0.121 4.197 4.320 -0.002 0.000 0.204 105 K C 1.860 178.469 176.600 0.016 0.000 1.048 105 K CA 1.564 57.698 56.287 -0.255 0.000 0.940 105 K CB -0.264 32.061 32.500 -0.291 0.000 0.729 105 K HN 0.420 nan 8.250 nan 0.000 0.451 106 V N -1.015 118.891 119.914 -0.014 0.000 2.951 106 V HA 0.080 4.199 4.120 -0.002 0.000 0.255 106 V C 0.813 176.962 176.094 0.093 0.000 1.088 106 V CA 0.373 62.705 62.300 0.053 0.000 1.109 106 V CB -0.429 31.408 31.823 0.024 0.000 0.724 106 V HN 0.028 nan 8.190 nan 0.000 0.471 107 L N 2.860 124.105 121.223 0.037 0.000 2.319 107 L HA 0.472 4.811 4.340 -0.002 0.000 0.280 107 L C -0.052 176.938 176.870 0.200 0.000 1.099 107 L CA 0.112 55.047 54.840 0.159 0.000 0.828 107 L CB 0.534 42.590 42.059 -0.005 0.000 1.150 107 L HN 0.262 nan 8.230 nan 0.000 0.442 108 N N 2.904 121.801 118.700 0.328 0.000 2.690 108 N HA 0.239 4.978 4.740 -0.002 0.000 0.255 108 N C -1.431 174.043 175.510 -0.060 0.000 1.195 108 N CA -0.324 52.811 53.050 0.143 0.000 0.790 108 N CB 0.446 39.035 38.487 0.171 0.000 1.216 108 N HN 0.533 nan 8.380 nan 0.000 0.528 109 H N 2.901 121.820 119.070 -0.252 0.000 2.954 109 H HA 0.379 4.933 4.556 -0.002 0.000 0.361 109 H C -2.280 172.841 175.328 -0.345 0.000 1.122 109 H CA -1.403 54.299 56.048 -0.577 0.000 1.217 109 H CB 2.692 32.042 29.762 -0.686 0.000 1.776 109 H HN 0.233 nan 8.280 nan 0.000 0.533 110 P HA -0.009 nan 4.420 nan 0.000 0.230 110 P C -0.165 177.112 177.300 -0.039 0.000 1.158 110 P CA 0.845 63.809 63.100 -0.226 0.000 0.769 110 P CB 0.361 31.884 31.700 -0.295 0.000 0.807 111 N N -0.609 118.208 118.700 0.196 0.000 2.338 111 N HA 0.255 4.994 4.740 -0.002 0.000 0.251 111 N C -0.179 175.371 175.510 0.066 0.000 1.199 111 N CA -0.110 53.006 53.050 0.111 0.000 0.879 111 N CB 0.388 38.923 38.487 0.080 0.000 1.159 111 N HN 0.121 nan 8.380 nan 0.000 0.514 112 I N 0.668 121.296 120.570 0.097 0.000 2.498 112 I HA 0.264 4.433 4.170 -0.002 0.000 0.290 112 I C -0.124 176.040 176.117 0.078 0.000 1.032 112 I CA -1.234 60.135 61.300 0.114 0.000 1.073 112 I CB 2.317 40.405 38.000 0.146 0.000 1.251 112 I HN -0.226 nan 8.210 nan 0.000 0.426 113 V N 6.096 126.072 119.914 0.104 0.000 2.475 113 V HA -0.090 4.029 4.120 -0.002 0.000 0.292 113 V C 0.626 176.701 176.094 -0.030 0.000 1.003 113 V CA 0.360 62.694 62.300 0.057 0.000 1.120 113 V CB 0.145 32.028 31.823 0.100 0.000 0.937 113 V HN 0.649 nan 8.190 nan 0.000 0.476 114 K N 4.545 124.873 120.400 -0.120 0.000 2.298 114 K HA 0.331 4.650 4.320 -0.002 0.000 0.280 114 K C -0.493 175.861 176.600 -0.409 0.000 1.032 114 K CA -0.733 55.388 56.287 -0.278 0.000 0.958 114 K CB 0.800 33.059 32.500 -0.402 0.000 0.978 114 K HN 0.502 nan 8.250 nan 0.000 0.472 115 L N 5.164 126.216 121.223 -0.286 0.000 2.319 115 L HA 0.221 4.560 4.340 -0.002 0.000 0.280 115 L C -0.366 176.445 176.870 -0.097 0.000 1.099 115 L CA 0.519 55.246 54.840 -0.188 0.000 0.828 115 L CB 0.425 42.365 42.059 -0.198 0.000 1.150 115 L HN 0.766 nan 8.230 nan 0.000 0.442 116 F N 1.860 121.933 119.950 0.206 0.000 2.500 116 F HA 0.347 4.873 4.527 -0.003 0.000 0.285 116 F C 0.816 176.797 175.800 0.301 0.000 1.088 116 F CA -0.036 58.106 58.000 0.236 0.000 1.432 116 F CB 0.275 39.365 39.000 0.150 0.000 1.131 116 F HN 0.551 nan 8.300 nan 0.000 0.582 117 E N -0.422 120.035 120.200 0.428 0.000 2.390 117 E HA 0.519 4.868 4.350 -0.002 0.000 0.280 117 E C -1.938 174.785 176.600 0.206 0.000 0.992 117 E CA -0.520 56.087 56.400 0.344 0.000 0.790 117 E CB 2.381 32.277 29.700 0.325 0.000 1.248 117 E HN -0.241 nan 8.360 nan 0.000 0.447 118 V N 4.308 124.339 119.914 0.196 0.000 2.487 118 V HA 0.524 4.643 4.120 -0.002 0.000 0.298 118 V C -0.350 175.834 176.094 0.150 0.000 1.028 118 V CA -0.566 61.810 62.300 0.126 0.000 0.860 118 V CB 1.410 33.282 31.823 0.081 0.000 0.991 118 V HN 0.555 nan 8.190 nan 0.000 0.427 119 I N 3.914 124.579 120.570 0.158 0.000 2.465 119 I HA 0.528 4.697 4.170 -0.002 0.000 0.291 119 I C -0.257 175.991 176.117 0.217 0.000 1.014 119 I CA -0.421 60.982 61.300 0.171 0.000 1.093 119 I CB 2.084 40.153 38.000 0.115 0.000 1.267 119 I HN 0.592 nan 8.210 nan 0.000 0.431 120 E N 4.416 124.718 120.200 0.169 0.000 2.210 120 E HA 0.494 4.842 4.350 -0.002 0.000 0.266 120 E C -0.712 175.974 176.600 0.144 0.000 0.883 120 E CA -0.596 55.890 56.400 0.143 0.000 0.761 120 E CB 2.665 32.430 29.700 0.109 0.000 1.156 120 E HN 0.699 nan 8.360 nan 0.000 0.412 121 T N -0.569 114.069 114.554 0.140 0.000 2.807 121 T HA 0.263 4.612 4.350 -0.002 0.000 0.277 121 T C 0.878 175.618 174.700 0.067 0.000 1.006 121 T CA -0.616 61.551 62.100 0.112 0.000 1.006 121 T CB 1.004 69.960 68.868 0.147 0.000 1.274 121 T HN 0.217 nan 8.240 nan 0.000 0.569 122 E N 0.349 120.582 120.200 0.055 0.000 2.058 122 E HA -0.035 4.314 4.350 -0.002 0.000 0.194 122 E C 1.595 178.206 176.600 0.018 0.000 0.997 122 E CA 1.391 57.813 56.400 0.037 0.000 0.801 122 E CB -0.123 29.596 29.700 0.032 0.000 0.746 122 E HN 0.487 nan 8.360 nan 0.000 0.450 123 K N -1.078 119.326 120.400 0.007 0.000 2.391 123 K HA 0.231 4.550 4.320 -0.002 0.000 0.197 123 K C -0.491 176.068 176.600 -0.069 0.000 1.087 123 K CA 0.358 56.632 56.287 -0.023 0.000 1.012 123 K CB 1.307 33.797 32.500 -0.017 0.000 0.925 123 K HN -0.036 nan 8.250 nan 0.000 0.547 124 T N 0.345 114.848 114.554 -0.084 0.000 2.893 124 T HA 0.476 4.825 4.350 -0.002 0.000 0.293 124 T C -1.592 172.966 174.700 -0.237 0.000 1.027 124 T CA -0.728 61.233 62.100 -0.232 0.000 0.988 124 T CB 1.965 70.607 68.868 -0.377 0.000 1.043 124 T HN -0.132 nan 8.240 nan 0.000 0.461 125 L N 3.187 124.220 121.223 -0.316 0.000 2.313 125 L HA 0.617 4.956 4.340 -0.002 0.000 0.283 125 L C -1.771 174.911 176.870 -0.314 0.000 1.013 125 L CA -0.658 54.056 54.840 -0.210 0.000 0.816 125 L CB 0.409 42.353 42.059 -0.191 0.000 1.236 125 L HN 0.611 nan 8.230 nan 0.000 0.419 126 Y N 5.490 125.762 120.300 -0.047 0.000 2.331 126 Y HA 0.586 5.135 4.550 -0.002 0.000 0.338 126 Y C -0.460 175.406 175.900 -0.058 0.000 0.992 126 Y CA -0.721 57.346 58.100 -0.055 0.000 1.121 126 Y CB 1.394 39.821 38.460 -0.055 0.000 1.184 126 Y HN 0.374 nan 8.280 nan 0.000 0.469 127 L N 4.678 125.939 121.223 0.064 0.000 2.298 127 L HA 0.541 4.880 4.340 -0.002 0.000 0.284 127 L C -0.864 176.018 176.870 0.020 0.000 1.013 127 L CA -1.018 53.836 54.840 0.023 0.000 0.824 127 L CB 1.268 43.316 42.059 -0.017 0.000 1.221 127 L HN 0.352 nan 8.230 nan 0.000 0.418 128 V N 5.309 125.233 119.914 0.016 0.000 2.364 128 V HA 0.462 4.581 4.120 -0.002 0.000 0.272 128 V C 0.410 176.609 176.094 0.176 0.000 1.036 128 V CA -0.292 62.010 62.300 0.004 0.000 0.880 128 V CB 1.159 32.885 31.823 -0.162 0.000 0.991 128 V HN 0.755 nan 8.190 nan 0.000 0.460 129 M N 1.948 121.670 119.600 0.203 0.000 2.667 129 M HA 0.669 5.148 4.480 -0.002 0.000 0.286 129 M C -0.349 176.182 176.300 0.385 0.000 1.270 129 M CA -0.885 54.549 55.300 0.222 0.000 0.826 129 M CB 1.956 34.602 32.600 0.075 0.000 1.743 129 M HN 0.498 nan 8.290 nan 0.000 0.460 130 E N 1.295 121.673 120.200 0.296 0.000 2.529 130 E HA -0.062 4.287 4.350 -0.002 0.000 0.259 130 E C -1.792 175.025 176.600 0.362 0.000 0.966 130 E CA 0.132 56.798 56.400 0.443 0.000 0.937 130 E CB 0.478 30.313 29.700 0.224 0.000 0.923 130 E HN 0.506 nan 8.360 nan 0.000 0.468 131 Y N 3.624 124.065 120.300 0.235 0.000 2.350 131 Y HA 0.421 4.970 4.550 -0.001 0.000 0.340 131 Y C -0.636 175.350 175.900 0.143 0.000 1.006 131 Y CA -1.287 56.906 58.100 0.155 0.000 1.166 131 Y CB 1.011 39.548 38.460 0.127 0.000 1.168 131 Y HN 0.478 nan 8.280 nan 0.000 0.502 132 A N 4.695 127.388 122.820 -0.211 0.000 2.582 132 A HA 0.374 4.693 4.320 -0.002 0.000 0.336 132 A C 0.936 178.183 177.584 -0.562 0.000 1.445 132 A CA 0.064 51.928 52.037 -0.288 0.000 0.997 132 A CB -0.528 18.424 19.000 -0.080 0.000 1.148 132 A HN 0.929 nan 8.150 nan 0.000 0.514 133 S N 1.673 116.910 115.700 -0.771 0.000 2.474 133 S HA -0.054 4.415 4.470 -0.002 0.000 0.235 133 S C 1.575 176.060 174.600 -0.190 0.000 0.997 133 S CA 1.159 58.959 58.200 -0.666 0.000 0.949 133 S CB -0.201 62.755 63.200 -0.408 0.000 0.766 133 S HN 0.918 nan 8.310 nan 0.000 0.517 134 G N 0.824 109.552 108.800 -0.121 0.000 2.848 134 G HA2 0.446 4.405 3.960 -0.002 0.000 0.208 134 G HA3 0.446 4.405 3.960 -0.002 0.000 0.208 134 G C 0.926 175.850 174.900 0.039 0.000 1.152 134 G CA 0.103 45.199 45.100 -0.006 0.000 0.789 134 G HN 1.143 nan 8.290 nan 0.000 0.531 135 G N -0.145 108.661 108.800 0.011 0.000 2.593 135 G HA2 -0.213 3.746 3.960 -0.002 0.000 0.237 135 G HA3 -0.213 3.746 3.960 -0.002 0.000 0.237 135 G C -0.344 174.599 174.900 0.072 0.000 1.312 135 G CA -0.248 44.889 45.100 0.063 0.000 0.896 135 G HN 0.477 nan 8.290 nan 0.000 0.574 136 E N -0.839 119.429 120.200 0.113 0.000 2.277 136 E HA 0.441 4.790 4.350 -0.002 0.000 0.274 136 E C 1.426 178.129 176.600 0.172 0.000 1.022 136 E CA -0.360 56.116 56.400 0.127 0.000 0.853 136 E CB 1.907 31.701 29.700 0.157 0.000 1.086 136 E HN 0.362 nan 8.360 nan 0.000 0.397 137 V N 2.874 122.870 119.914 0.136 0.000 2.490 137 V HA -0.258 3.861 4.120 -0.002 0.000 0.250 137 V C 1.703 177.936 176.094 0.232 0.000 1.061 137 V CA 1.616 64.003 62.300 0.145 0.000 1.064 137 V CB -0.550 31.320 31.823 0.079 0.000 0.670 137 V HN 0.717 nan 8.190 nan 0.000 0.461 138 F N 1.489 121.505 119.950 0.110 0.000 2.065 138 F HA -0.260 4.266 4.527 -0.001 0.000 0.298 138 F C 2.294 178.168 175.800 0.123 0.000 1.112 138 F CA 2.296 60.366 58.000 0.117 0.000 1.212 138 F CB -0.203 38.849 39.000 0.087 0.000 0.975 138 F HN 0.235 nan 8.300 nan 0.000 0.476 139 D N -1.263 119.354 120.400 0.363 0.000 2.224 139 D HA -0.196 4.443 4.640 -0.002 0.000 0.205 139 D C 1.888 178.261 176.300 0.121 0.000 0.965 139 D CA 1.094 55.231 54.000 0.229 0.000 0.852 139 D CB -0.585 40.349 40.800 0.224 0.000 0.947 139 D HN 0.432 nan 8.370 nan 0.000 0.494 140 Y N 1.607 121.945 120.300 0.063 0.000 2.200 140 Y HA -0.117 4.431 4.550 -0.004 0.000 0.290 140 Y C 2.217 178.165 175.900 0.081 0.000 1.137 140 Y CA 1.148 59.309 58.100 0.102 0.000 1.163 140 Y CB -0.280 38.264 38.460 0.140 0.000 0.988 140 Y HN -0.133 nan 8.280 nan 0.000 0.518 141 L N -1.245 120.098 121.223 0.200 0.000 2.046 141 L HA -0.222 4.117 4.340 -0.002 0.000 0.208 141 L C 2.321 179.132 176.870 -0.099 0.000 1.077 141 L CA 1.110 55.983 54.840 0.055 0.000 0.747 141 L CB -0.752 41.316 42.059 0.016 0.000 0.896 141 L HN 0.110 nan 8.230 nan 0.000 0.432 142 V N 0.107 119.917 119.914 -0.174 0.000 2.343 142 V HA -0.295 3.824 4.120 -0.002 0.000 0.247 142 V C 2.723 178.708 176.094 -0.182 0.000 1.051 142 V CA 1.891 64.089 62.300 -0.169 0.000 1.036 142 V CB -0.902 30.841 31.823 -0.133 0.000 0.654 142 V HN 0.488 nan 8.190 nan 0.000 0.451 143 A N -1.334 121.327 122.820 -0.265 0.000 1.969 143 A HA -0.177 4.142 4.320 -0.002 0.000 0.218 143 A C 1.951 179.173 177.584 -0.604 0.000 1.169 143 A CA 1.491 53.260 52.037 -0.448 0.000 0.635 143 A CB -0.484 18.163 19.000 -0.588 0.000 0.810 143 A HN 0.700 nan 8.150 nan 0.000 0.445 144 H N -2.085 116.765 119.070 -0.367 0.000 2.652 144 H HA 0.266 4.821 4.556 -0.002 0.000 0.274 144 H C 1.822 176.870 175.328 -0.466 0.000 1.021 144 H CA 0.635 56.416 56.048 -0.445 0.000 1.187 144 H CB 0.466 29.869 29.762 -0.597 0.000 1.505 144 H HN 0.573 nan 8.280 nan 0.000 0.530 145 G N 1.383 110.056 108.800 -0.212 0.000 3.444 145 G HA2 -0.294 3.665 3.960 -0.002 0.000 0.222 145 G HA3 -0.294 3.665 3.960 -0.002 0.000 0.222 145 G C 0.089 175.088 174.900 0.165 0.000 1.358 145 G CA 0.876 45.922 45.100 -0.089 0.000 0.880 145 G HN 0.538 nan 8.290 nan 0.000 0.555 146 W N -1.972 119.323 121.300 -0.008 0.000 2.926 146 W HA 0.768 5.429 4.660 0.002 0.000 0.361 146 W C -0.819 175.721 176.519 0.036 0.000 1.195 146 W CA -1.380 55.965 57.345 0.001 0.000 1.177 146 W CB 0.285 29.711 29.460 -0.056 0.000 1.453 146 W HN 0.294 nan 8.180 nan 0.000 0.571 147 M N 2.534 122.340 119.600 0.343 0.000 2.336 147 M HA 0.397 4.876 4.480 -0.002 0.000 0.342 147 M C 0.071 176.586 176.300 0.358 0.000 1.128 147 M CA -0.860 54.585 55.300 0.243 0.000 1.016 147 M CB 1.741 34.463 32.600 0.203 0.000 1.665 147 M HN 0.398 nan 8.290 nan 0.000 0.445 148 K N 1.305 121.854 120.400 0.250 0.000 2.336 148 K HA -0.000 4.318 4.320 -0.002 0.000 0.262 148 K C 0.713 177.437 176.600 0.205 0.000 0.992 148 K CA 0.036 56.459 56.287 0.227 0.000 0.927 148 K CB 0.659 33.240 32.500 0.137 0.000 0.956 148 K HN 0.657 nan 8.250 nan 0.000 0.495 149 E N 1.647 121.974 120.200 0.211 0.000 2.110 149 E HA -0.213 4.136 4.350 -0.002 0.000 0.193 149 E C 1.448 178.126 176.600 0.131 0.000 0.988 149 E CA 1.356 57.928 56.400 0.287 0.000 0.804 149 E CB 0.094 30.009 29.700 0.358 0.000 0.745 149 E HN 0.380 nan 8.360 nan 0.000 0.458 150 K N 0.737 121.162 120.400 0.043 0.000 2.063 150 K HA -0.211 4.108 4.320 -0.002 0.000 0.208 150 K C 2.213 178.823 176.600 0.016 0.000 1.048 150 K CA 1.301 57.576 56.287 -0.021 0.000 0.928 150 K CB -0.082 32.408 32.500 -0.016 0.000 0.713 150 K HN 0.161 nan 8.250 nan 0.000 0.442 151 E N 0.674 120.911 120.200 0.061 0.000 2.072 151 E HA -0.126 4.223 4.350 -0.002 0.000 0.190 151 E C 1.973 178.638 176.600 0.108 0.000 0.982 151 E CA 0.789 57.227 56.400 0.065 0.000 0.803 151 E CB -0.002 29.735 29.700 0.062 0.000 0.755 151 E HN 0.268 nan 8.360 nan 0.000 0.453 152 A N 1.876 124.803 122.820 0.178 0.000 1.908 152 A HA -0.221 4.098 4.320 -0.002 0.000 0.218 152 A C 2.239 180.040 177.584 0.362 0.000 1.181 152 A CA 1.667 53.862 52.037 0.263 0.000 0.627 152 A CB -0.643 18.552 19.000 0.325 0.000 0.818 152 A HN 0.272 nan 8.150 nan 0.000 0.445 153 R N -0.330 120.309 120.500 0.233 0.000 2.081 153 R HA -0.112 4.227 4.340 -0.002 0.000 0.235 153 R C 2.289 178.641 176.300 0.087 0.000 1.131 153 R CA 1.549 57.649 56.100 -0.001 0.000 0.960 153 R CB -0.461 29.518 30.300 -0.535 0.000 0.856 153 R HN 0.420 nan 8.270 nan 0.000 0.436 154 A N 1.066 123.924 122.820 0.063 0.000 1.908 154 A HA -0.194 4.125 4.320 -0.002 0.000 0.218 154 A C 2.034 179.659 177.584 0.069 0.000 1.181 154 A CA 1.829 53.900 52.037 0.057 0.000 0.627 154 A CB -0.330 18.695 19.000 0.042 0.000 0.818 154 A HN 0.281 nan 8.150 nan 0.000 0.445 155 K N -1.373 119.087 120.400 0.099 0.000 2.057 155 K HA -0.003 4.316 4.320 -0.002 0.000 0.206 155 K C 1.573 178.278 176.600 0.175 0.000 1.050 155 K CA 1.320 57.666 56.287 0.099 0.000 0.935 155 K CB -0.438 32.111 32.500 0.083 0.000 0.715 155 K HN 0.447 nan 8.250 nan 0.000 0.439 156 F N 1.441 121.447 119.950 0.095 0.000 2.259 156 F HA -0.035 4.490 4.527 -0.003 0.000 0.298 156 F C 1.775 177.636 175.800 0.101 0.000 1.088 156 F CA 1.056 59.129 58.000 0.122 0.000 1.358 156 F CB 0.086 39.241 39.000 0.259 0.000 1.040 156 F HN -0.105 nan 8.300 nan 0.000 0.505 157 R N -0.201 120.363 120.500 0.106 0.000 2.091 157 R HA -0.199 4.140 4.340 -0.002 0.000 0.238 157 R C 2.168 178.431 176.300 -0.063 0.000 1.136 157 R CA 1.912 58.001 56.100 -0.018 0.000 0.959 157 R CB -0.488 29.774 30.300 -0.063 0.000 0.856 157 R HN 0.408 nan 8.270 nan 0.000 0.437 158 Q N 0.225 120.003 119.800 -0.037 0.000 2.079 158 Q HA -0.109 4.230 4.340 -0.002 0.000 0.200 158 Q C 2.164 178.104 176.000 -0.100 0.000 0.974 158 Q CA 1.265 57.047 55.803 -0.036 0.000 0.840 158 Q CB -0.072 28.657 28.738 -0.015 0.000 0.898 158 Q HN 0.357 nan 8.270 nan 0.000 0.430 159 I N -0.160 120.323 120.570 -0.146 0.000 2.179 159 I HA -0.267 3.902 4.170 -0.002 0.000 0.242 159 I C 2.169 178.100 176.117 -0.311 0.000 1.088 159 I CA 0.912 62.078 61.300 -0.224 0.000 1.357 159 I CB -0.243 37.630 38.000 -0.211 0.000 1.051 159 I HN 0.032 nan 8.210 nan 0.000 0.409 160 V N -0.236 119.434 119.914 -0.406 0.000 2.358 160 V HA -0.273 3.846 4.120 -0.002 0.000 0.246 160 V C 2.599 178.596 176.094 -0.160 0.000 1.047 160 V CA 2.100 64.208 62.300 -0.320 0.000 1.035 160 V CB -0.463 31.158 31.823 -0.336 0.000 0.658 160 V HN 0.482 nan 8.190 nan 0.000 0.452 161 S N 0.081 115.717 115.700 -0.106 0.000 2.359 161 S HA -0.219 4.250 4.470 -0.002 0.000 0.224 161 S C 2.147 176.661 174.600 -0.143 0.000 1.035 161 S CA 1.830 60.029 58.200 -0.003 0.000 1.018 161 S CB -0.337 62.930 63.200 0.112 0.000 0.876 161 S HN 0.610 nan 8.310 nan 0.000 0.448 162 A N 0.661 123.227 122.820 -0.423 0.000 1.877 162 A HA 0.004 4.323 4.320 -0.002 0.000 0.216 162 A C 2.366 179.765 177.584 -0.309 0.000 1.186 162 A CA 1.835 53.425 52.037 -0.744 0.000 0.620 162 A CB -1.017 17.649 19.000 -0.557 0.000 0.822 162 A HN 0.475 nan 8.150 nan 0.000 0.443 163 V N -0.003 119.754 119.914 -0.262 0.000 2.427 163 V HA -0.224 3.895 4.120 -0.002 0.000 0.248 163 V C 2.720 178.541 176.094 -0.455 0.000 1.051 163 V CA 1.958 64.074 62.300 -0.307 0.000 1.048 163 V CB -0.678 30.974 31.823 -0.286 0.000 0.666 163 V HN 0.642 nan 8.190 nan 0.000 0.456 164 Q N -0.448 119.209 119.800 -0.237 0.000 2.124 164 Q HA -0.254 4.085 4.340 -0.002 0.000 0.202 164 Q C 2.198 178.206 176.000 0.013 0.000 0.977 164 Q CA 2.186 57.936 55.803 -0.089 0.000 0.850 164 Q CB -0.293 28.471 28.738 0.044 0.000 0.901 164 Q HN 0.795 nan 8.270 nan 0.000 0.429 165 Y N 0.065 120.325 120.300 -0.066 0.000 2.242 165 Y HA -0.193 4.357 4.550 -0.001 0.000 0.291 165 Y C 2.421 178.333 175.900 0.019 0.000 1.137 165 Y CA 1.431 59.555 58.100 0.041 0.000 1.181 165 Y CB -0.639 37.903 38.460 0.137 0.000 0.989 165 Y HN 0.170 nan 8.280 nan 0.000 0.527 166 C N 0.689 119.870 119.300 -0.199 0.000 2.401 166 C HA -0.245 4.214 4.460 -0.002 0.000 0.276 166 C C 2.538 177.515 174.990 -0.022 0.000 1.233 166 C CA 1.887 60.815 59.018 -0.150 0.000 1.753 166 C CB -1.683 26.100 27.740 0.071 0.000 2.029 166 C HN 0.690 nan 8.230 nan 0.000 0.478 167 H N -0.313 118.756 119.070 -0.002 0.000 2.353 167 H HA -0.172 4.383 4.556 -0.001 0.000 0.300 167 H C 2.453 177.645 175.328 -0.228 0.000 1.090 167 H CA 1.205 57.293 56.048 0.066 0.000 1.327 167 H CB -0.177 29.669 29.762 0.140 0.000 1.383 167 H HN 0.597 nan 8.280 nan 0.000 0.508 168 Q N 0.766 120.483 119.800 -0.139 0.000 2.112 168 Q HA -0.146 4.193 4.340 -0.002 0.000 0.206 168 Q C 1.551 177.202 176.000 -0.581 0.000 0.987 168 Q CA 1.106 56.717 55.803 -0.321 0.000 0.858 168 Q CB 0.129 28.804 28.738 -0.105 0.000 0.905 168 Q HN 0.310 nan 8.270 nan 0.000 0.420 169 K N -0.279 119.846 120.400 -0.458 0.000 2.505 169 K HA 0.005 4.324 4.320 -0.002 0.000 0.192 169 K C -0.359 176.141 176.600 -0.167 0.000 1.025 169 K CA 0.088 56.204 56.287 -0.285 0.000 1.086 169 K CB 0.187 32.482 32.500 -0.342 0.000 0.840 169 K HN 0.221 nan 8.250 nan 0.000 0.514 170 F N -0.195 119.579 119.950 -0.293 0.000 3.058 170 F HA -0.238 4.289 4.527 -0.001 0.000 0.295 170 F C -0.012 175.460 175.800 -0.546 0.000 0.875 170 F CA 0.090 57.602 58.000 -0.814 0.000 1.150 170 F CB -2.011 36.517 39.000 -0.786 0.000 1.175 170 F HN -0.003 nan 8.300 nan 0.000 0.599 171 I N 0.536 121.161 120.570 0.091 0.000 2.436 171 I HA 0.508 4.677 4.170 -0.002 0.000 0.289 171 I C -0.118 176.319 176.117 0.534 0.000 1.010 171 I CA -1.281 60.190 61.300 0.285 0.000 1.098 171 I CB 1.673 39.767 38.000 0.157 0.000 1.266 171 I HN -0.067 nan 8.210 nan 0.000 0.434 172 V N 2.983 123.193 119.914 0.494 0.000 2.481 172 V HA 0.342 4.460 4.120 -0.002 0.000 0.286 172 V C 0.856 177.134 176.094 0.307 0.000 1.042 172 V CA -0.370 62.153 62.300 0.372 0.000 0.928 172 V CB 1.399 33.334 31.823 0.186 0.000 0.986 172 V HN 0.790 nan 8.190 nan 0.000 0.462 173 H N 4.337 123.518 119.070 0.185 0.000 2.294 173 H HA 0.093 4.648 4.556 -0.002 0.000 0.306 173 H C 1.479 176.842 175.328 0.057 0.000 1.065 173 H CA 2.040 58.110 56.048 0.037 0.000 1.343 173 H CB 0.309 29.994 29.762 -0.130 0.000 1.396 173 H HN 0.842 nan 8.280 nan 0.000 0.506 174 R N -0.496 120.178 120.500 0.289 0.000 3.922 174 R HA -0.183 4.156 4.340 -0.002 0.000 0.447 174 R C -0.509 175.976 176.300 0.308 0.000 1.035 174 R CA 1.201 57.440 56.100 0.232 0.000 1.289 174 R CB -1.600 28.799 30.300 0.166 0.000 1.906 174 R HN 0.335 nan 8.270 nan 0.000 0.540 175 D N 0.314 120.964 120.400 0.417 0.000 2.952 175 D HA 0.185 4.824 4.640 -0.002 0.000 0.373 175 D C -0.951 175.367 176.300 0.030 0.000 1.360 175 D CA -0.358 53.780 54.000 0.230 0.000 0.788 175 D CB 0.366 41.213 40.800 0.078 0.000 1.192 175 D HN -0.094 nan 8.370 nan 0.000 0.462 176 L N 2.241 123.403 121.223 -0.101 0.000 2.477 176 L HA 0.298 4.637 4.340 -0.002 0.000 0.272 176 L C 0.591 177.202 176.870 -0.432 0.000 1.157 176 L CA 0.659 55.283 54.840 -0.360 0.000 0.889 176 L CB -0.134 41.771 42.059 -0.256 0.000 1.158 176 L HN 0.274 nan 8.230 nan 0.000 0.473 177 K N 2.070 122.151 120.400 -0.530 0.000 2.658 177 K HA 0.624 4.943 4.320 -0.002 0.000 0.293 177 K C 0.118 176.507 176.600 -0.351 0.000 1.026 177 K CA -0.289 55.433 56.287 -0.942 0.000 0.871 177 K CB 0.564 32.369 32.500 -1.158 0.000 1.524 177 K HN 0.137 nan 8.250 nan 0.000 0.400 178 A N 0.880 123.637 122.820 -0.105 0.000 1.940 178 A HA -0.166 4.153 4.320 -0.002 0.000 0.219 178 A C 1.602 179.268 177.584 0.136 0.000 1.176 178 A CA 2.055 54.176 52.037 0.140 0.000 0.631 178 A CB -0.852 18.356 19.000 0.346 0.000 0.814 178 A HN 0.817 nan 8.150 nan 0.000 0.446 179 E N 0.138 120.391 120.200 0.089 0.000 2.204 179 E HA -0.125 4.224 4.350 -0.002 0.000 0.195 179 E C 1.224 177.804 176.600 -0.032 0.000 0.990 179 E CA 1.336 57.742 56.400 0.010 0.000 0.821 179 E CB -0.303 29.320 29.700 -0.127 0.000 0.750 179 E HN 0.800 nan 8.360 nan 0.000 0.477 180 N N -0.257 118.392 118.700 -0.085 0.000 2.270 180 N HA 0.137 4.876 4.740 -0.002 0.000 0.198 180 N C -0.713 174.744 175.510 -0.089 0.000 1.117 180 N CA -0.162 52.831 53.050 -0.094 0.000 0.845 180 N CB 0.456 38.861 38.487 -0.136 0.000 0.980 180 N HN 0.018 nan 8.380 nan 0.000 0.486 181 L N 2.100 123.289 121.223 -0.057 0.000 2.276 181 L HA 0.455 4.793 4.340 -0.002 0.000 0.286 181 L C -0.450 176.416 176.870 -0.006 0.000 1.024 181 L CA -0.445 54.370 54.840 -0.042 0.000 0.826 181 L CB 1.107 43.145 42.059 -0.034 0.000 1.211 181 L HN -0.084 nan 8.230 nan 0.000 0.422 182 L N 3.951 125.169 121.223 -0.008 0.000 2.365 182 L HA 0.635 4.974 4.340 -0.002 0.000 0.267 182 L C -0.441 176.412 176.870 -0.027 0.000 1.033 182 L CA -0.837 54.002 54.840 -0.001 0.000 0.802 182 L CB 1.697 43.763 42.059 0.010 0.000 1.267 182 L HN 0.443 nan 8.230 nan 0.000 0.457 183 L N 0.817 122.017 121.223 -0.039 0.000 2.362 183 L HA 0.375 4.714 4.340 -0.002 0.000 0.275 183 L C -0.731 176.097 176.870 -0.070 0.000 0.998 183 L CA -0.876 53.925 54.840 -0.066 0.000 0.820 183 L CB 1.917 43.919 42.059 -0.096 0.000 1.270 183 L HN 0.619 nan 8.230 nan 0.000 0.415 184 D N 2.133 122.494 120.400 -0.064 0.000 2.478 184 D HA 0.268 4.907 4.640 -0.002 0.000 0.269 184 D C 1.102 177.366 176.300 -0.059 0.000 1.232 184 D CA -0.165 53.791 54.000 -0.074 0.000 1.059 184 D CB 0.965 41.743 40.800 -0.035 0.000 1.104 184 D HN 0.476 nan 8.370 nan 0.000 0.566 185 A N -0.170 122.620 122.820 -0.049 0.000 1.948 185 A HA -0.209 4.110 4.320 -0.002 0.000 0.220 185 A C 1.362 178.945 177.584 -0.002 0.000 1.177 185 A CA 1.811 53.839 52.037 -0.014 0.000 0.636 185 A CB -0.684 18.325 19.000 0.015 0.000 0.815 185 A HN 0.591 nan 8.150 nan 0.000 0.449 186 D N -0.860 119.535 120.400 -0.008 0.000 2.325 186 D HA 0.144 4.783 4.640 -0.002 0.000 0.234 186 D C 0.389 176.675 176.300 -0.023 0.000 1.122 186 D CA 0.139 54.133 54.000 -0.009 0.000 0.850 186 D CB 0.207 41.001 40.800 -0.011 0.000 0.921 186 D HN 0.250 nan 8.370 nan 0.000 0.513 187 M N 0.000 119.580 119.600 -0.034 0.000 2.682 187 M HA -0.213 4.265 4.480 -0.002 0.000 0.196 187 M C -0.630 175.625 176.300 -0.075 0.000 0.542 187 M CA 0.546 55.806 55.300 -0.067 0.000 0.593 187 M CB -2.226 30.336 32.600 -0.064 0.000 2.183 187 M HN 0.035 nan 8.290 nan 0.000 0.663 188 N N 0.752 119.420 118.700 -0.055 0.000 2.498 188 N HA 0.449 5.188 4.740 -0.002 0.000 0.287 188 N C 0.309 175.790 175.510 -0.049 0.000 1.097 188 N CA -0.498 52.524 53.050 -0.047 0.000 0.973 188 N CB 1.175 39.640 38.487 -0.037 0.000 1.153 188 N HN 0.225 nan 8.380 nan 0.000 0.472 189 I N 1.728 122.273 120.570 -0.042 0.000 2.634 189 I HA 0.035 4.204 4.170 -0.002 0.000 0.284 189 I C 0.505 176.609 176.117 -0.021 0.000 1.124 189 I CA 0.333 61.610 61.300 -0.039 0.000 1.417 189 I CB 0.189 38.167 38.000 -0.036 0.000 1.396 189 I HN 0.159 nan 8.210 nan 0.000 0.571 190 K N 7.473 127.864 120.400 -0.014 0.000 2.579 190 K HA 0.499 4.818 4.320 -0.002 0.000 0.250 190 K C -0.591 176.021 176.600 0.020 0.000 0.952 190 K CA -0.570 55.725 56.287 0.013 0.000 0.857 190 K CB 2.160 34.674 32.500 0.023 0.000 1.123 190 K HN 0.445 nan 8.250 nan 0.000 0.433 191 I N 2.173 122.761 120.570 0.030 0.000 2.529 191 I HA 0.225 4.394 4.170 -0.002 0.000 0.284 191 I C 0.557 176.760 176.117 0.143 0.000 1.082 191 I CA -0.115 61.194 61.300 0.015 0.000 1.406 191 I CB 1.115 39.089 38.000 -0.043 0.000 1.405 191 I HN 0.572 nan 8.210 nan 0.000 0.548 192 A N 4.191 127.058 122.820 0.078 0.000 2.437 192 A HA 0.611 4.930 4.320 -0.002 0.000 0.292 192 A C -0.504 177.125 177.584 0.075 0.000 1.173 192 A CA -0.400 51.729 52.037 0.154 0.000 0.785 192 A CB 1.306 20.357 19.000 0.085 0.000 1.351 192 A HN 0.759 nan 8.150 nan 0.000 0.431 193 D N -1.567 118.898 120.400 0.109 0.000 3.585 193 D HA -0.142 4.497 4.640 -0.002 0.000 0.251 193 D C -0.908 175.215 176.300 -0.295 0.000 1.065 193 D CA 0.578 54.559 54.000 -0.033 0.000 1.048 193 D CB -1.523 39.228 40.800 -0.081 0.000 0.952 193 D HN 0.407 nan 8.370 nan 0.000 0.421 194 F N 0.307 120.138 119.950 -0.198 0.000 2.701 194 F HA 0.386 4.912 4.527 -0.002 0.000 0.295 194 F C 2.214 177.897 175.800 -0.195 0.000 1.165 194 F CA 0.245 58.063 58.000 -0.303 0.000 1.399 194 F CB 0.454 39.348 39.000 -0.177 0.000 0.996 194 F HN 0.351 nan 8.300 nan 0.000 0.513 195 G N -0.629 108.112 108.800 -0.097 0.000 2.448 195 G HA2 -0.184 3.775 3.960 -0.002 0.000 0.218 195 G HA3 -0.184 3.775 3.960 -0.002 0.000 0.218 195 G C 1.408 176.360 174.900 0.086 0.000 1.135 195 G CA 0.329 45.393 45.100 -0.059 0.000 0.784 195 G HN 0.457 nan 8.290 nan 0.000 0.543 196 F N 1.019 120.908 119.950 -0.102 0.000 2.695 196 F HA 0.225 4.751 4.527 -0.001 0.000 0.303 196 F C 1.032 176.801 175.800 -0.052 0.000 1.091 196 F CA -0.839 57.121 58.000 -0.067 0.000 1.300 196 F CB 0.564 39.529 39.000 -0.059 0.000 1.071 196 F HN -0.046 nan 8.300 nan 0.000 0.578 197 S N 0.867 116.627 115.700 0.101 0.000 2.584 197 S HA 0.118 4.587 4.470 -0.002 0.000 0.270 197 S C -0.206 174.470 174.600 0.126 0.000 1.346 197 S CA -0.156 58.106 58.200 0.103 0.000 1.018 197 S CB 0.957 64.249 63.200 0.154 0.000 0.899 197 S HN 0.249 nan 8.310 nan 0.000 0.542 198 N N 0.304 119.090 118.700 0.144 0.000 2.591 198 N HA 0.263 5.002 4.740 -0.002 0.000 0.263 198 N C -1.726 173.877 175.510 0.155 0.000 1.308 198 N CA -0.658 52.462 53.050 0.117 0.000 0.837 198 N CB 1.299 39.833 38.487 0.077 0.000 1.548 198 N HN 0.504 nan 8.380 nan 0.000 0.493 199 E N 0.260 120.515 120.200 0.093 0.000 2.373 199 E HA 0.393 4.742 4.350 -0.002 0.000 0.263 199 E C -0.637 176.029 176.600 0.110 0.000 1.073 199 E CA 0.015 56.449 56.400 0.057 0.000 0.894 199 E CB 0.533 30.217 29.700 -0.027 0.000 1.008 199 E HN 0.403 nan 8.360 nan 0.000 0.420 200 F N -1.633 118.299 119.950 -0.030 0.000 2.603 200 F HA 0.739 5.265 4.527 -0.002 0.000 0.317 200 F C -0.736 174.978 175.800 -0.144 0.000 1.066 200 F CA -1.057 56.881 58.000 -0.104 0.000 0.941 200 F CB 1.593 40.505 39.000 -0.146 0.000 1.291 200 F HN 0.229 nan 8.300 nan 0.000 0.472 201 T N -0.608 113.921 114.554 -0.042 0.000 2.985 201 T HA 0.329 4.678 4.350 -0.002 0.000 0.315 201 T C 0.279 175.015 174.700 0.060 0.000 1.001 201 T CA -0.477 61.529 62.100 -0.156 0.000 1.016 201 T CB 0.123 68.900 68.868 -0.151 0.000 0.993 201 T HN 0.675 nan 8.240 nan 0.000 0.454 202 F N 2.199 122.307 119.950 0.264 0.000 2.131 202 F HA -0.222 4.304 4.527 -0.002 0.000 0.295 202 F C 2.533 178.392 175.800 0.098 0.000 1.046 202 F CA 1.762 59.894 58.000 0.220 0.000 1.290 202 F CB -0.339 38.785 39.000 0.206 0.000 1.042 202 F HN 0.762 nan 8.300 nan 0.000 0.498 203 G N -0.950 107.984 108.800 0.222 0.000 2.990 203 G HA2 -0.065 3.893 3.960 -0.002 0.000 0.206 203 G HA3 -0.065 3.893 3.960 -0.002 0.000 0.206 203 G C 0.078 175.015 174.900 0.062 0.000 1.169 203 G CA 0.111 45.279 45.100 0.114 0.000 0.819 203 G HN 0.224 nan 8.290 nan 0.000 0.517 204 N N 0.354 119.090 118.700 0.059 0.000 2.549 204 N HA 0.185 4.924 4.740 -0.002 0.000 0.290 204 N C -0.717 174.773 175.510 -0.033 0.000 1.122 204 N CA -0.424 52.627 53.050 0.002 0.000 0.885 204 N CB 1.935 40.410 38.487 -0.021 0.000 1.455 204 N HN 0.113 nan 8.380 nan 0.000 0.521 205 K N 0.932 121.294 120.400 -0.063 0.000 2.219 205 K HA 0.331 4.650 4.320 -0.002 0.000 0.258 205 K C -0.091 176.345 176.600 -0.273 0.000 1.008 205 K CA -0.398 55.797 56.287 -0.154 0.000 0.928 205 K CB 0.827 33.266 32.500 -0.101 0.000 0.983 205 K HN 0.177 nan 8.250 nan 0.000 0.484 206 L N 1.316 122.204 121.223 -0.559 0.000 2.334 206 L HA 0.188 4.527 4.340 -0.002 0.000 0.270 206 L C 0.393 176.848 176.870 -0.693 0.000 1.018 206 L CA 0.336 54.758 54.840 -0.696 0.000 0.811 206 L CB 1.569 43.025 42.059 -1.005 0.000 1.271 206 L HN 0.636 nan 8.230 nan 0.000 0.443 207 D N -1.482 118.600 120.400 -0.531 0.000 2.479 207 D HA 0.076 4.715 4.640 -0.002 0.000 0.221 207 D C -0.094 175.630 176.300 -0.960 0.000 1.104 207 D CA 0.480 54.159 54.000 -0.535 0.000 0.849 207 D CB 0.655 41.273 40.800 -0.304 0.000 1.072 207 D HN 0.630 nan 8.370 nan 0.000 0.502 208 T N -1.264 112.872 114.554 -0.697 0.000 2.837 208 T HA 0.450 4.799 4.350 -0.002 0.000 0.285 208 T C 0.083 174.444 174.700 -0.566 0.000 0.984 208 T CA -0.634 61.091 62.100 -0.625 0.000 1.049 208 T CB 0.928 69.607 68.868 -0.315 0.000 0.947 208 T HN -0.106 nan 8.240 nan 0.000 0.472 209 F N 1.663 121.565 119.950 -0.080 0.000 2.848 209 F HA 0.316 4.841 4.527 -0.002 0.000 0.321 209 F C 1.112 176.736 175.800 -0.294 0.000 1.281 209 F CA -1.317 56.586 58.000 -0.161 0.000 1.209 209 F CB 0.023 38.938 39.000 -0.142 0.000 1.152 209 F HN 0.776 nan 8.300 nan 0.000 0.521 210 C N -0.698 118.426 119.300 -0.294 0.000 2.405 210 C HA 1.006 5.465 4.460 -0.002 0.000 0.365 210 C C 0.688 175.452 174.990 -0.376 0.000 1.233 210 C CA -0.219 58.459 59.018 -0.568 0.000 2.230 210 C CB 0.482 27.457 27.740 -1.275 0.000 2.443 210 C HN 0.816 nan 8.230 nan 0.000 0.556 211 G N 1.396 110.109 108.800 -0.146 0.000 2.335 211 G HA2 0.533 4.492 3.960 -0.002 0.000 0.291 211 G HA3 0.533 4.492 3.960 -0.002 0.000 0.291 211 G C -1.456 173.582 174.900 0.230 0.000 1.261 211 G CA -0.458 44.728 45.100 0.142 0.000 0.871 211 G HN 0.940 nan 8.290 nan 0.000 0.491 212 S N 1.391 117.209 115.700 0.196 0.000 2.552 212 S HA 0.559 5.027 4.470 -0.002 0.000 0.314 212 S C -1.733 173.019 174.600 0.252 0.000 1.099 212 S CA -0.941 57.386 58.200 0.212 0.000 1.070 212 S CB 2.530 65.859 63.200 0.214 0.000 0.998 212 S HN 0.327 nan 8.310 nan 0.000 0.474 213 P HA -0.136 nan 4.420 nan 0.000 0.216 213 P C -1.471 176.065 177.300 0.392 0.000 1.157 213 P CA 1.472 64.766 63.100 0.322 0.000 0.880 213 P CB -0.772 31.108 31.700 0.300 0.000 0.791 214 P HA -0.092 nan 4.420 nan 0.000 0.233 214 P C 0.565 177.933 177.300 0.114 0.000 1.167 214 P CA 1.361 64.562 63.100 0.170 0.000 0.770 214 P CB -0.326 31.384 31.700 0.016 0.000 0.837 215 Y N -0.520 119.949 120.300 0.282 0.000 2.467 215 Y HA 0.450 4.999 4.550 -0.002 0.000 0.250 215 Y C 1.292 177.417 175.900 0.375 0.000 1.155 215 Y CA -0.511 57.768 58.100 0.298 0.000 1.249 215 Y CB 0.049 38.624 38.460 0.192 0.000 1.146 215 Y HN -0.128 nan 8.280 nan 0.000 0.524 216 A N 1.087 124.163 122.820 0.428 0.000 2.301 216 A HA 0.708 5.027 4.320 -0.002 0.000 0.298 216 A C 0.378 177.922 177.584 -0.066 0.000 1.185 216 A CA -0.405 51.727 52.037 0.158 0.000 0.830 216 A CB -0.012 18.927 19.000 -0.102 0.000 1.112 216 A HN 0.292 nan 8.150 nan 0.000 0.508 217 A N 4.652 127.259 122.820 -0.354 0.000 2.540 217 A HA 0.457 4.776 4.320 -0.002 0.000 0.239 217 A C -0.899 176.314 177.584 -0.618 0.000 1.061 217 A CA -0.711 50.781 52.037 -0.908 0.000 0.758 217 A CB -0.143 18.567 19.000 -0.483 0.000 0.991 217 A HN 0.672 nan 8.150 nan 0.000 0.502 218 P HA -0.231 nan 4.420 nan 0.000 0.218 218 P C 1.093 178.270 177.300 -0.206 0.000 1.148 218 P CA 1.612 64.474 63.100 -0.396 0.000 0.822 218 P CB 0.041 31.414 31.700 -0.545 0.000 0.784 219 E N 0.762 120.810 120.200 -0.253 0.000 2.204 219 E HA -0.151 4.198 4.350 -0.002 0.000 0.195 219 E C 2.136 178.636 176.600 -0.167 0.000 0.990 219 E CA 0.936 57.242 56.400 -0.156 0.000 0.821 219 E CB -1.304 28.344 29.700 -0.086 0.000 0.750 219 E HN 0.300 nan 8.360 nan 0.000 0.477 220 L N -0.387 120.694 121.223 -0.236 0.000 2.056 220 L HA -0.103 4.236 4.340 -0.002 0.000 0.207 220 L C 2.673 179.338 176.870 -0.341 0.000 1.078 220 L CA 1.267 55.953 54.840 -0.256 0.000 0.749 220 L CB -0.561 41.276 42.059 -0.370 0.000 0.901 220 L HN -0.016 nan 8.230 nan 0.000 0.433 221 F N 0.424 120.217 119.950 -0.262 0.000 2.126 221 F HA -0.264 4.262 4.527 -0.002 0.000 0.299 221 F C 2.728 178.355 175.800 -0.289 0.000 1.096 221 F CA 1.488 59.343 58.000 -0.242 0.000 1.255 221 F CB -0.469 38.399 39.000 -0.220 0.000 0.997 221 F HN 0.101 nan 8.300 nan 0.000 0.479 222 Q N -0.508 119.225 119.800 -0.112 0.000 2.297 222 Q HA 0.092 4.430 4.340 -0.002 0.000 0.204 222 Q C 1.467 177.262 176.000 -0.341 0.000 0.962 222 Q CA 0.737 56.435 55.803 -0.175 0.000 0.879 222 Q CB -0.120 28.540 28.738 -0.131 0.000 0.947 222 Q HN 0.504 nan 8.270 nan 0.000 0.462 223 G N 1.618 110.029 108.800 -0.648 0.000 2.212 223 G HA2 -0.265 3.694 3.960 -0.002 0.000 0.255 223 G HA3 -0.265 3.694 3.960 -0.002 0.000 0.255 223 G C -0.556 173.990 174.900 -0.589 0.000 1.062 223 G CA -0.091 44.219 45.100 -1.317 0.000 0.815 223 G HN 0.154 nan 8.290 nan 0.000 0.497 224 K N 0.484 120.788 120.400 -0.160 0.000 2.185 224 K HA 0.380 4.699 4.320 -0.002 0.000 0.269 224 K C 0.709 177.551 176.600 0.403 0.000 0.987 224 K CA -0.783 55.574 56.287 0.117 0.000 0.865 224 K CB 1.399 33.930 32.500 0.052 0.000 1.090 224 K HN 0.213 nan 8.250 nan 0.000 0.450 225 K N 2.824 123.410 120.400 0.311 0.000 2.524 225 K HA -0.075 4.244 4.320 -0.002 0.000 0.279 225 K C -0.467 176.240 176.600 0.177 0.000 0.993 225 K CA 0.761 57.157 56.287 0.182 0.000 1.030 225 K CB -0.019 32.504 32.500 0.038 0.000 0.891 225 K HN 0.496 nan 8.250 nan 0.000 0.488 226 Y N -1.223 119.104 120.300 0.044 0.000 2.545 226 Y HA 0.286 4.835 4.550 -0.002 0.000 0.348 226 Y C 0.323 176.207 175.900 -0.026 0.000 1.002 226 Y CA -1.253 56.855 58.100 0.013 0.000 1.039 226 Y CB 1.018 39.486 38.460 0.014 0.000 1.271 226 Y HN 0.419 nan 8.280 nan 0.000 0.467 227 D N 0.942 121.375 120.400 0.054 0.000 2.123 227 D HA 0.143 4.782 4.640 -0.002 0.000 0.200 227 D C 1.335 177.512 176.300 -0.205 0.000 0.976 227 D CA 2.341 56.308 54.000 -0.054 0.000 0.831 227 D CB 0.150 40.970 40.800 0.032 0.000 0.974 227 D HN 1.039 nan 8.370 nan 0.000 0.469 228 G N -0.306 108.431 108.800 -0.106 0.000 2.893 228 G HA2 -0.169 3.790 3.960 -0.002 0.000 0.160 228 G HA3 -0.169 3.790 3.960 -0.002 0.000 0.160 228 G C -1.659 173.077 174.900 -0.273 0.000 2.432 228 G CA 0.053 45.028 45.100 -0.208 0.000 1.388 228 G HN 0.068 nan 8.290 nan 0.000 0.415 229 P HA -0.067 nan 4.420 nan 0.000 0.216 229 P C 1.786 178.992 177.300 -0.158 0.000 1.150 229 P CA 2.082 64.792 63.100 -0.649 0.000 0.843 229 P CB -0.147 31.070 31.700 -0.805 0.000 0.787 230 E N -0.193 119.974 120.200 -0.055 0.000 2.209 230 E HA -0.118 4.231 4.350 -0.002 0.000 0.196 230 E C 1.881 178.559 176.600 0.131 0.000 0.993 230 E CA 1.179 57.625 56.400 0.077 0.000 0.819 230 E CB -1.503 28.248 29.700 0.085 0.000 0.745 230 E HN 0.118 nan 8.360 nan 0.000 0.477 231 V N 2.119 122.077 119.914 0.073 0.000 2.453 231 V HA -0.178 3.941 4.120 -0.002 0.000 0.247 231 V C 1.745 177.935 176.094 0.160 0.000 1.048 231 V CA 2.015 64.344 62.300 0.048 0.000 1.049 231 V CB -0.442 31.289 31.823 -0.153 0.000 0.672 231 V HN 0.130 nan 8.190 nan 0.000 0.457 232 D N -0.084 120.423 120.400 0.178 0.000 2.178 232 D HA -0.113 4.526 4.640 -0.002 0.000 0.202 232 D C 2.130 178.601 176.300 0.285 0.000 0.974 232 D CA 1.063 55.206 54.000 0.240 0.000 0.841 232 D CB -0.134 40.867 40.800 0.335 0.000 0.953 232 D HN 0.316 nan 8.370 nan 0.000 0.478 233 V N 0.787 120.896 119.914 0.326 0.000 2.343 233 V HA -0.192 3.927 4.120 -0.002 0.000 0.247 233 V C 2.196 178.580 176.094 0.483 0.000 1.051 233 V CA 1.265 63.819 62.300 0.422 0.000 1.036 233 V CB -0.506 31.530 31.823 0.356 0.000 0.654 233 V HN 0.396 nan 8.190 nan 0.000 0.451 234 W N 1.205 122.638 121.300 0.222 0.000 2.355 234 W HA -0.190 4.469 4.660 -0.001 0.000 0.309 234 W C 2.496 179.098 176.519 0.140 0.000 1.206 234 W CA 1.990 59.445 57.345 0.183 0.000 1.284 234 W CB -0.531 28.999 29.460 0.116 0.000 1.145 234 W HN 0.325 nan 8.180 nan 0.000 0.502 235 S N 1.281 117.234 115.700 0.421 0.000 2.387 235 S HA -0.212 4.257 4.470 -0.002 0.000 0.230 235 S C 1.736 176.419 174.600 0.139 0.000 1.035 235 S CA 1.456 59.850 58.200 0.324 0.000 1.014 235 S CB -0.630 62.732 63.200 0.270 0.000 0.836 235 S HN 0.092 nan 8.310 nan 0.000 0.466 236 L N 1.527 122.782 121.223 0.053 0.000 2.141 236 L HA 0.030 4.369 4.340 -0.002 0.000 0.209 236 L C 2.522 179.124 176.870 -0.447 0.000 1.094 236 L CA 1.538 56.325 54.840 -0.087 0.000 0.763 236 L CB -1.931 40.094 42.059 -0.056 0.000 0.908 236 L HN 0.383 nan 8.230 nan 0.000 0.437 237 G N -1.079 107.345 108.800 -0.626 0.000 2.421 237 G HA2 -0.196 3.763 3.960 -0.002 0.000 0.216 237 G HA3 -0.196 3.763 3.960 -0.002 0.000 0.216 237 G C 1.701 176.296 174.900 -0.509 0.000 1.171 237 G CA 1.065 45.745 45.100 -0.700 0.000 0.775 237 G HN 0.274 nan 8.290 nan 0.000 0.543 238 V N 1.152 120.834 119.914 -0.387 0.000 2.295 238 V HA -0.172 3.946 4.120 -0.002 0.000 0.246 238 V C 2.790 178.811 176.094 -0.122 0.000 1.049 238 V CA 1.609 63.729 62.300 -0.300 0.000 1.024 238 V CB -0.460 31.237 31.823 -0.210 0.000 0.648 238 V HN 0.388 nan 8.190 nan 0.000 0.447 239 I N -0.516 120.078 120.570 0.038 0.000 2.151 239 I HA -0.316 3.853 4.170 -0.002 0.000 0.243 239 I C 2.443 178.489 176.117 -0.119 0.000 1.080 239 I CA 1.747 63.108 61.300 0.101 0.000 1.339 239 I CB -0.335 37.767 38.000 0.171 0.000 1.039 239 I HN 0.284 nan 8.210 nan 0.000 0.409 240 L N -0.412 120.561 121.223 -0.416 0.000 2.017 240 L HA -0.300 4.039 4.340 -0.002 0.000 0.208 240 L C 2.710 179.314 176.870 -0.444 0.000 1.073 240 L CA 1.882 56.256 54.840 -0.776 0.000 0.745 240 L CB -0.513 40.854 42.059 -1.154 0.000 0.894 240 L HN 0.258 nan 8.230 nan 0.000 0.432 241 Y N 0.975 120.996 120.300 -0.466 0.000 2.151 241 Y HA -0.345 4.204 4.550 -0.001 0.000 0.284 241 Y C 2.906 178.666 175.900 -0.234 0.000 1.166 241 Y CA 2.640 60.519 58.100 -0.368 0.000 1.163 241 Y CB -0.388 37.805 38.460 -0.445 0.000 0.974 241 Y HN 0.431 nan 8.280 nan 0.000 0.511 242 T N -1.955 112.609 114.554 0.016 0.000 2.942 242 T HA -0.121 4.228 4.350 -0.002 0.000 0.265 242 T C 1.927 176.638 174.700 0.018 0.000 1.062 242 T CA 1.304 63.429 62.100 0.043 0.000 1.139 242 T CB -0.777 68.146 68.868 0.093 0.000 0.883 242 T HN 0.395 nan 8.240 nan 0.000 0.468 243 L N 1.627 122.843 121.223 -0.012 0.000 2.046 243 L HA -0.021 4.318 4.340 -0.002 0.000 0.208 243 L C 3.028 179.934 176.870 0.061 0.000 1.077 243 L CA 1.571 56.434 54.840 0.037 0.000 0.747 243 L CB -0.786 41.280 42.059 0.012 0.000 0.896 243 L HN 0.368 nan 8.230 nan 0.000 0.432 244 V N -4.254 115.628 119.914 -0.054 0.000 2.878 244 V HA -0.001 4.117 4.120 -0.002 0.000 0.250 244 V C 2.235 178.293 176.094 -0.060 0.000 1.075 244 V CA 1.272 63.562 62.300 -0.018 0.000 1.096 244 V CB 0.161 31.922 31.823 -0.104 0.000 0.724 244 V HN 0.470 nan 8.190 nan 0.000 0.467 245 S N -0.338 115.265 115.700 -0.162 0.000 2.497 245 S HA 0.414 4.883 4.470 -0.002 0.000 0.221 245 S C 1.887 176.466 174.600 -0.036 0.000 1.037 245 S CA 0.928 59.020 58.200 -0.179 0.000 0.920 245 S CB 0.385 63.355 63.200 -0.384 0.000 0.800 245 S HN 1.779 nan 8.310 nan 0.000 0.505 246 G N 0.631 109.471 108.800 0.066 0.000 2.162 246 G HA2 -0.219 3.740 3.960 -0.002 0.000 0.260 246 G HA3 -0.219 3.740 3.960 -0.002 0.000 0.260 246 G C 0.107 175.046 174.900 0.066 0.000 0.976 246 G CA 0.342 45.519 45.100 0.127 0.000 0.655 246 G HN 0.815 nan 8.290 nan 0.000 0.533 247 S N -0.940 114.792 115.700 0.054 0.000 2.671 247 S HA 0.801 5.270 4.470 -0.002 0.000 0.299 247 S C -0.127 174.556 174.600 0.139 0.000 1.116 247 S CA -0.859 57.392 58.200 0.085 0.000 0.912 247 S CB 2.056 65.315 63.200 0.098 0.000 1.130 247 S HN 0.401 nan 8.310 nan 0.000 0.501 248 L N 2.731 123.995 121.223 0.068 0.000 2.325 248 L HA 0.379 4.718 4.340 -0.002 0.000 0.279 248 L C -1.282 175.460 176.870 -0.212 0.000 1.054 248 L CA -1.901 52.904 54.840 -0.059 0.000 0.804 248 L CB 1.244 43.255 42.059 -0.079 0.000 1.200 248 L HN 0.508 nan 8.230 nan 0.000 0.436 249 P HA -0.065 nan 4.420 nan 0.000 0.220 249 P C -0.166 176.609 177.300 -0.875 0.000 1.152 249 P CA 1.124 63.450 63.100 -1.291 0.000 0.812 249 P CB 0.233 30.634 31.700 -2.166 0.000 0.792 250 F N 0.001 119.796 119.950 -0.258 0.000 2.499 250 F HA 0.555 5.081 4.527 -0.001 0.000 0.333 250 F C 0.237 175.987 175.800 -0.083 0.000 1.138 250 F CA -0.784 57.138 58.000 -0.131 0.000 0.945 250 F CB 1.833 40.785 39.000 -0.081 0.000 1.181 250 F HN -0.224 nan 8.300 nan 0.000 0.435 251 D N 0.833 121.298 120.400 0.109 0.000 2.725 251 D HA 0.674 5.313 4.640 -0.002 0.000 0.292 251 D C -0.873 175.460 176.300 0.055 0.000 1.288 251 D CA -0.237 53.808 54.000 0.076 0.000 0.784 251 D CB 2.431 43.267 40.800 0.060 0.000 1.308 251 D HN 0.721 nan 8.370 nan 0.000 0.429 252 G N -0.254 108.575 108.800 0.048 0.000 2.619 252 G HA2 0.279 4.237 3.960 -0.002 0.000 0.305 252 G HA3 0.279 4.237 3.960 -0.002 0.000 0.305 252 G C -0.110 174.812 174.900 0.038 0.000 1.330 252 G CA 0.033 45.155 45.100 0.036 0.000 0.789 252 G HN 0.369 nan 8.290 nan 0.000 0.487 253 Q N -0.644 119.174 119.800 0.030 0.000 2.167 253 Q HA 0.034 4.373 4.340 -0.002 0.000 0.202 253 Q C 0.772 176.792 176.000 0.033 0.000 0.970 253 Q CA 2.086 57.907 55.803 0.031 0.000 0.855 253 Q CB -0.083 28.669 28.738 0.023 0.000 0.911 253 Q HN 0.662 nan 8.270 nan 0.000 0.438 254 N N -2.726 115.992 118.700 0.031 0.000 2.697 254 N HA 0.165 4.904 4.740 -0.002 0.000 0.272 254 N C -0.381 175.151 175.510 0.037 0.000 1.381 254 N CA -0.626 52.444 53.050 0.034 0.000 0.797 254 N CB 0.074 38.577 38.487 0.025 0.000 1.523 254 N HN -0.140 nan 8.380 nan 0.000 0.518 255 L N 0.018 121.269 121.223 0.046 0.000 2.131 255 L HA 0.082 4.420 4.340 -0.002 0.000 0.210 255 L C 2.142 179.026 176.870 0.025 0.000 1.092 255 L CA 1.586 56.461 54.840 0.058 0.000 0.759 255 L CB -1.055 41.056 42.059 0.087 0.000 0.903 255 L HN 0.792 nan 8.230 nan 0.000 0.435 256 K N -0.363 120.044 120.400 0.012 0.000 2.147 256 K HA -0.173 4.145 4.320 -0.002 0.000 0.205 256 K C 1.917 178.492 176.600 -0.042 0.000 1.049 256 K CA 1.186 57.464 56.287 -0.015 0.000 0.936 256 K CB 0.153 32.648 32.500 -0.008 0.000 0.722 256 K HN 0.409 nan 8.250 nan 0.000 0.446 257 E N 0.447 120.632 120.200 -0.024 0.000 2.028 257 E HA -0.193 4.156 4.350 -0.002 0.000 0.190 257 E C 1.935 178.506 176.600 -0.049 0.000 0.984 257 E CA 0.827 57.211 56.400 -0.028 0.000 0.800 257 E CB -0.129 29.569 29.700 -0.003 0.000 0.758 257 E HN 0.130 nan 8.360 nan 0.000 0.448 258 L N 2.118 123.320 121.223 -0.034 0.000 1.978 258 L HA -0.270 4.069 4.340 -0.002 0.000 0.218 258 L C 2.370 179.105 176.870 -0.224 0.000 1.075 258 L CA 2.036 56.846 54.840 -0.051 0.000 0.767 258 L CB -0.831 41.239 42.059 0.018 0.000 0.890 258 L HN 0.008 nan 8.230 nan 0.000 0.434 259 R N -0.437 119.873 120.500 -0.317 0.000 2.113 259 R HA -0.276 4.063 4.340 -0.002 0.000 0.244 259 R C 2.356 178.376 176.300 -0.467 0.000 1.142 259 R CA 2.283 57.998 56.100 -0.642 0.000 0.953 259 R CB -0.542 29.532 30.300 -0.376 0.000 0.860 259 R HN 0.696 nan 8.270 nan 0.000 0.438 260 E N -0.082 119.969 120.200 -0.248 0.000 2.077 260 E HA -0.207 4.142 4.350 -0.002 0.000 0.193 260 E C 2.190 178.698 176.600 -0.155 0.000 0.989 260 E CA 1.229 57.526 56.400 -0.172 0.000 0.800 260 E CB 0.071 29.714 29.700 -0.095 0.000 0.746 260 E HN 0.380 nan 8.360 nan 0.000 0.452 261 R N -0.106 120.325 120.500 -0.115 0.000 2.092 261 R HA -0.081 4.258 4.340 -0.002 0.000 0.231 261 R C 2.465 178.688 176.300 -0.128 0.000 1.119 261 R CA 1.113 57.206 56.100 -0.011 0.000 0.970 261 R CB -0.197 30.174 30.300 0.119 0.000 0.864 261 R HN 0.130 nan 8.270 nan 0.000 0.440 262 V N 1.761 121.427 119.914 -0.413 0.000 2.287 262 V HA -0.254 3.865 4.120 -0.002 0.000 0.248 262 V C 2.339 178.135 176.094 -0.497 0.000 1.053 262 V CA 1.738 63.578 62.300 -0.766 0.000 1.027 262 V CB -0.415 30.930 31.823 -0.797 0.000 0.646 262 V HN 0.282 nan 8.190 nan 0.000 0.447 263 L N -0.822 120.157 121.223 -0.408 0.000 2.056 263 L HA -0.144 4.195 4.340 -0.002 0.000 0.207 263 L C 2.764 179.550 176.870 -0.140 0.000 1.078 263 L CA 1.494 56.169 54.840 -0.275 0.000 0.749 263 L CB -0.603 41.306 42.059 -0.251 0.000 0.901 263 L HN 0.215 nan 8.230 nan 0.000 0.433 264 R N 0.112 120.555 120.500 -0.095 0.000 2.091 264 R HA -0.125 4.214 4.340 -0.002 0.000 0.238 264 R C 1.484 177.823 176.300 0.064 0.000 1.136 264 R CA 1.108 57.202 56.100 -0.010 0.000 0.959 264 R CB -0.473 29.835 30.300 0.014 0.000 0.856 264 R HN 0.528 nan 8.270 nan 0.000 0.437 265 G N 0.777 109.645 108.800 0.112 0.000 2.143 265 G HA2 -0.308 3.651 3.960 -0.002 0.000 0.248 265 G HA3 -0.308 3.651 3.960 -0.002 0.000 0.248 265 G C -0.329 174.855 174.900 0.473 0.000 0.991 265 G CA 0.337 45.626 45.100 0.314 0.000 0.689 265 G HN 0.277 nan 8.290 nan 0.000 0.522 266 K N -0.470 120.170 120.400 0.401 0.000 2.207 266 K HA 0.730 5.049 4.320 -0.002 0.000 0.255 266 K C -0.259 176.499 176.600 0.263 0.000 0.941 266 K CA -0.950 55.471 56.287 0.223 0.000 0.825 266 K CB 1.407 33.941 32.500 0.057 0.000 1.119 266 K HN 0.495 nan 8.250 nan 0.000 0.430 267 Y N -1.699 118.553 120.300 -0.081 0.000 2.597 267 Y HA 0.524 5.073 4.550 -0.002 0.000 0.340 267 Y C -0.848 174.949 175.900 -0.171 0.000 1.097 267 Y CA -1.548 56.374 58.100 -0.297 0.000 1.037 267 Y CB 1.044 39.054 38.460 -0.750 0.000 1.305 267 Y HN 0.244 nan 8.280 nan 0.000 0.463 268 R N 2.238 122.714 120.500 -0.040 0.000 2.349 268 R HA 0.482 4.820 4.340 -0.002 0.000 0.299 268 R C -1.062 175.285 176.300 0.077 0.000 1.027 268 R CA -0.826 55.256 56.100 -0.031 0.000 0.958 268 R CB 1.240 31.532 30.300 -0.013 0.000 1.047 268 R HN 0.545 nan 8.270 nan 0.000 0.468 269 I N 5.307 125.850 120.570 -0.046 0.000 2.297 269 I HA 0.224 4.393 4.170 -0.002 0.000 0.291 269 I C -1.725 174.273 176.117 -0.197 0.000 1.033 269 I CA -2.819 58.427 61.300 -0.091 0.000 1.253 269 I CB 0.646 38.565 38.000 -0.134 0.000 1.396 269 I HN 0.336 nan 8.210 nan 0.000 0.476 270 P HA 0.099 nan 4.420 nan 0.000 0.272 270 P C 0.871 177.864 177.300 -0.512 0.000 1.223 270 P CA -0.306 62.502 63.100 -0.485 0.000 0.784 270 P CB 0.963 32.121 31.700 -0.904 0.000 0.923 271 F N 2.237 121.950 119.950 -0.395 0.000 2.192 271 F HA -0.258 4.268 4.527 -0.003 0.000 0.301 271 F C 1.951 177.619 175.800 -0.220 0.000 1.079 271 F CA 1.450 59.310 58.000 -0.233 0.000 1.303 271 F CB -0.454 38.482 39.000 -0.107 0.000 1.024 271 F HN 0.368 nan 8.300 nan 0.000 0.494 272 Y N -1.203 119.094 120.300 -0.005 0.000 2.561 272 Y HA 0.131 4.681 4.550 -0.000 0.000 0.291 272 Y C 1.130 176.938 175.900 -0.153 0.000 1.141 272 Y CA -0.439 57.618 58.100 -0.072 0.000 1.303 272 Y CB -1.401 37.025 38.460 -0.057 0.000 1.015 272 Y HN 0.056 nan 8.280 nan 0.000 0.547 273 M N 2.831 122.166 119.600 -0.442 0.000 2.238 273 M HA 0.120 4.599 4.480 -0.002 0.000 0.350 273 M C 0.509 176.716 176.300 -0.154 0.000 1.321 273 M CA 0.036 55.183 55.300 -0.254 0.000 1.097 273 M CB 0.449 32.822 32.600 -0.378 0.000 1.713 273 M HN 0.475 nan 8.290 nan 0.000 0.455 274 S N 2.811 118.492 115.700 -0.031 0.000 2.573 274 S HA 0.028 4.497 4.470 -0.002 0.000 0.277 274 S C 1.234 175.812 174.600 -0.036 0.000 1.346 274 S CA -0.021 58.179 58.200 0.001 0.000 1.034 274 S CB 0.793 64.070 63.200 0.127 0.000 0.879 274 S HN 0.864 nan 8.310 nan 0.000 0.528 275 T N -1.148 113.388 114.554 -0.031 0.000 2.915 275 T HA -0.098 4.251 4.350 -0.002 0.000 0.269 275 T C 1.018 175.724 174.700 0.011 0.000 1.071 275 T CA 1.257 63.336 62.100 -0.035 0.000 1.132 275 T CB -0.607 68.239 68.868 -0.035 0.000 0.878 275 T HN 0.611 nan 8.240 nan 0.000 0.479 276 D N 0.477 120.927 120.400 0.082 0.000 2.144 276 D HA -0.048 4.591 4.640 -0.002 0.000 0.199 276 D C 2.288 178.645 176.300 0.095 0.000 0.984 276 D CA 0.849 54.945 54.000 0.159 0.000 0.834 276 D CB -0.753 40.229 40.800 0.304 0.000 0.955 276 D HN 0.490 nan 8.370 nan 0.000 0.465 277 C N 0.981 120.269 119.300 -0.021 0.000 2.453 277 C HA -0.069 4.390 4.460 -0.002 0.000 0.277 277 C C 2.564 177.388 174.990 -0.276 0.000 1.262 277 C CA 0.920 59.668 59.018 -0.451 0.000 1.718 277 C CB -0.830 26.637 27.740 -0.455 0.000 2.031 277 C HN 0.343 nan 8.230 nan 0.000 0.480 278 E N 0.379 120.490 120.200 -0.149 0.000 2.085 278 E HA -0.230 4.119 4.350 -0.002 0.000 0.194 278 E C 1.720 178.303 176.600 -0.029 0.000 0.994 278 E CA 1.572 57.925 56.400 -0.080 0.000 0.801 278 E CB -0.211 29.440 29.700 -0.082 0.000 0.743 278 E HN 0.643 nan 8.360 nan 0.000 0.453 279 N N 0.841 119.527 118.700 -0.023 0.000 2.166 279 N HA -0.152 4.587 4.740 -0.002 0.000 0.186 279 N C 1.969 177.490 175.510 0.018 0.000 1.019 279 N CA 0.605 53.659 53.050 0.007 0.000 0.856 279 N CB -0.323 38.177 38.487 0.022 0.000 0.993 279 N HN 0.266 nan 8.380 nan 0.000 0.426 280 L N 0.838 122.064 121.223 0.005 0.000 2.027 280 L HA -0.079 4.260 4.340 -0.002 0.000 0.206 280 L C 2.075 179.016 176.870 0.118 0.000 1.074 280 L CA 0.890 55.755 54.840 0.043 0.000 0.745 280 L CB -0.280 41.792 42.059 0.023 0.000 0.898 280 L HN 0.119 nan 8.230 nan 0.000 0.433 281 L N -0.153 121.114 121.223 0.073 0.000 2.081 281 L HA -0.307 4.032 4.340 -0.002 0.000 0.212 281 L C 2.559 179.530 176.870 0.169 0.000 1.080 281 L CA 1.518 56.435 54.840 0.128 0.000 0.754 281 L CB -0.489 41.594 42.059 0.040 0.000 0.893 281 L HN 0.245 nan 8.230 nan 0.000 0.433 282 K N 0.011 120.489 120.400 0.131 0.000 2.281 282 K HA -0.186 4.133 4.320 -0.002 0.000 0.203 282 K C 1.902 178.544 176.600 0.071 0.000 1.046 282 K CA 1.145 57.502 56.287 0.115 0.000 0.938 282 K CB -0.032 32.507 32.500 0.066 0.000 0.737 282 K HN 0.343 nan 8.250 nan 0.000 0.458 283 K N -0.713 119.689 120.400 0.004 0.000 2.361 283 K HA 0.023 4.341 4.320 -0.002 0.000 0.196 283 K C 1.357 177.860 176.600 -0.162 0.000 1.039 283 K CA 0.605 56.827 56.287 -0.110 0.000 1.001 283 K CB 0.194 32.552 32.500 -0.236 0.000 0.795 283 K HN 0.020 nan 8.250 nan 0.000 0.495 284 F N 0.502 120.468 119.950 0.027 0.000 2.343 284 F HA 0.131 4.657 4.527 -0.002 0.000 0.286 284 F C 0.997 176.781 175.800 -0.026 0.000 1.057 284 F CA 0.280 58.287 58.000 0.011 0.000 1.365 284 F CB 0.198 39.163 39.000 -0.059 0.000 1.114 284 F HN -0.208 nan 8.300 nan 0.000 0.545 285 L N 2.066 123.327 121.223 0.063 0.000 2.598 285 L HA 0.314 4.653 4.340 -0.002 0.000 0.241 285 L C -0.848 176.140 176.870 0.197 0.000 1.244 285 L CA 0.035 54.741 54.840 -0.223 0.000 1.198 285 L CB -0.567 41.175 42.059 -0.527 0.000 1.448 285 L HN 0.028 nan 8.230 nan 0.000 0.406 286 I N 0.334 121.129 120.570 0.375 0.000 2.378 286 I HA 0.146 4.315 4.170 -0.002 0.000 0.291 286 I C 1.103 177.465 176.117 0.408 0.000 0.992 286 I CA -0.571 60.927 61.300 0.331 0.000 1.154 286 I CB 2.410 40.532 38.000 0.204 0.000 1.315 286 I HN 0.357 nan 8.210 nan 0.000 0.448 287 L N 3.941 125.345 121.223 0.301 0.000 2.046 287 L HA -0.139 4.200 4.340 -0.002 0.000 0.208 287 L C 1.148 178.063 176.870 0.074 0.000 1.077 287 L CA 1.316 56.249 54.840 0.157 0.000 0.747 287 L CB -0.346 41.763 42.059 0.083 0.000 0.896 287 L HN 0.657 nan 8.230 nan 0.000 0.432 288 N N 0.506 119.262 118.700 0.092 0.000 2.405 288 N HA 0.037 4.776 4.740 -0.002 0.000 0.260 288 N C -1.596 173.964 175.510 0.083 0.000 1.152 288 N CA -1.221 51.867 53.050 0.063 0.000 0.948 288 N CB 1.193 39.714 38.487 0.057 0.000 1.111 288 N HN -0.100 nan 8.380 nan 0.000 0.485 289 P HA -0.160 nan 4.420 nan 0.000 0.217 289 P C 1.018 178.368 177.300 0.084 0.000 1.150 289 P CA 1.099 64.249 63.100 0.084 0.000 0.832 289 P CB 0.009 31.747 31.700 0.063 0.000 0.787 290 S N -0.540 115.199 115.700 0.066 0.000 2.507 290 S HA -0.047 4.422 4.470 -0.002 0.000 0.235 290 S C 1.624 176.257 174.600 0.055 0.000 0.988 290 S CA 0.743 58.978 58.200 0.058 0.000 0.944 290 S CB -0.816 62.411 63.200 0.046 0.000 0.762 290 S HN 0.186 nan 8.310 nan 0.000 0.526 291 K N 0.549 120.987 120.400 0.064 0.000 2.372 291 K HA 0.240 4.559 4.320 -0.002 0.000 0.200 291 K C 0.090 176.733 176.600 0.070 0.000 1.022 291 K CA -0.254 56.068 56.287 0.059 0.000 1.125 291 K CB 0.378 32.912 32.500 0.056 0.000 0.855 291 K HN 0.349 nan 8.250 nan 0.000 0.524 292 R N 0.780 121.335 120.500 0.091 0.000 2.543 292 R HA 0.107 4.446 4.340 -0.002 0.000 0.277 292 R C 0.679 177.003 176.300 0.041 0.000 1.074 292 R CA -0.237 55.919 56.100 0.093 0.000 1.076 292 R CB 0.602 30.994 30.300 0.154 0.000 0.993 292 R HN 0.071 nan 8.270 nan 0.000 0.459 293 G N 1.362 110.150 108.800 -0.020 0.000 2.559 293 G HA2 0.007 3.966 3.960 -0.002 0.000 0.235 293 G HA3 0.007 3.966 3.960 -0.002 0.000 0.235 293 G C -0.253 174.634 174.900 -0.021 0.000 1.266 293 G CA -0.326 44.742 45.100 -0.054 0.000 0.847 293 G HN 0.446 nan 8.290 nan 0.000 0.583 294 T N 1.726 116.284 114.554 0.006 0.000 2.904 294 T HA 0.145 4.494 4.350 -0.002 0.000 0.290 294 T C 1.900 176.629 174.700 0.048 0.000 1.018 294 T CA -0.517 61.614 62.100 0.052 0.000 1.075 294 T CB 1.334 70.237 68.868 0.059 0.000 0.986 294 T HN 0.316 nan 8.240 nan 0.000 0.523 295 L N 1.048 122.339 121.223 0.114 0.000 2.191 295 L HA -0.096 4.243 4.340 -0.002 0.000 0.212 295 L C 2.767 179.688 176.870 0.084 0.000 1.103 295 L CA 1.262 56.171 54.840 0.115 0.000 0.769 295 L CB -0.373 41.787 42.059 0.169 0.000 0.908 295 L HN 0.729 nan 8.230 nan 0.000 0.438 296 E N 0.107 120.359 120.200 0.088 0.000 2.051 296 E HA -0.252 4.097 4.350 -0.002 0.000 0.192 296 E C 2.165 178.794 176.600 0.049 0.000 0.991 296 E CA 1.399 57.842 56.400 0.071 0.000 0.799 296 E CB -0.076 29.667 29.700 0.073 0.000 0.748 296 E HN 0.589 nan 8.360 nan 0.000 0.449 297 Q N 0.407 120.227 119.800 0.034 0.000 2.030 297 Q HA -0.140 4.199 4.340 -0.002 0.000 0.204 297 Q C 2.329 178.336 176.000 0.013 0.000 0.986 297 Q CA 1.338 57.151 55.803 0.018 0.000 0.843 297 Q CB -0.225 28.514 28.738 0.001 0.000 0.904 297 Q HN 0.268 nan 8.270 nan 0.000 0.420 298 I N 0.193 120.756 120.570 -0.011 0.000 2.335 298 I HA -0.306 3.863 4.170 -0.002 0.000 0.251 298 I C 2.175 178.334 176.117 0.070 0.000 1.129 298 I CA 1.069 62.358 61.300 -0.019 0.000 1.402 298 I CB -0.145 37.784 38.000 -0.118 0.000 1.069 298 I HN 0.321 nan 8.210 nan 0.000 0.424 299 M N -0.160 119.482 119.600 0.069 0.000 2.358 299 M HA -0.202 4.277 4.480 -0.002 0.000 0.264 299 M C 1.670 178.014 176.300 0.074 0.000 1.064 299 M CA 1.618 56.965 55.300 0.077 0.000 1.093 299 M CB -0.185 32.453 32.600 0.063 0.000 1.401 299 M HN 0.108 nan 8.290 nan 0.000 0.440 300 K N -0.357 120.081 120.400 0.064 0.000 2.404 300 K HA 0.045 4.364 4.320 -0.002 0.000 0.194 300 K C 0.280 176.923 176.600 0.073 0.000 1.023 300 K CA -0.081 56.242 56.287 0.060 0.000 1.094 300 K CB 0.040 32.567 32.500 0.045 0.000 0.841 300 K HN 0.280 nan 8.250 nan 0.000 0.523 301 D N 1.452 121.910 120.400 0.096 0.000 2.443 301 D HA -0.022 4.617 4.640 -0.002 0.000 0.239 301 D C 0.815 177.205 176.300 0.149 0.000 1.136 301 D CA 0.217 54.289 54.000 0.121 0.000 0.879 301 D CB 0.888 41.780 40.800 0.153 0.000 1.195 301 D HN 0.031 nan 8.370 nan 0.000 0.443 302 R N 2.439 123.023 120.500 0.140 0.000 2.094 302 R HA -0.220 4.119 4.340 -0.002 0.000 0.239 302 R C 2.051 178.452 176.300 0.169 0.000 1.137 302 R CA 1.894 58.072 56.100 0.130 0.000 0.943 302 R CB -0.371 30.001 30.300 0.120 0.000 0.850 302 R HN 0.662 nan 8.270 nan 0.000 0.433 303 W N 1.024 122.367 121.300 0.071 0.000 2.338 303 W HA -0.227 4.433 4.660 -0.001 0.000 0.304 303 W C 1.974 178.558 176.519 0.108 0.000 1.212 303 W CA 1.381 58.775 57.345 0.082 0.000 1.264 303 W CB -0.049 29.461 29.460 0.083 0.000 1.142 303 W HN 0.012 nan 8.180 nan 0.000 0.512 304 M N 0.202 120.009 119.600 0.346 0.000 2.279 304 M HA -0.169 4.310 4.480 -0.002 0.000 0.264 304 M C 0.920 177.222 176.300 0.003 0.000 1.062 304 M CA 1.508 56.944 55.300 0.226 0.000 1.099 304 M CB -1.329 31.428 32.600 0.262 0.000 1.394 304 M HN 0.110 nan 8.290 nan 0.000 0.426 305 N N -0.118 118.596 118.700 0.024 0.000 2.184 305 N HA 0.096 4.835 4.740 -0.002 0.000 0.206 305 N C -0.250 175.303 175.510 0.072 0.000 1.151 305 N CA 0.033 53.111 53.050 0.046 0.000 0.878 305 N CB 1.272 39.796 38.487 0.062 0.000 1.014 305 N HN 0.097 nan 8.380 nan 0.000 0.512 306 V N 1.106 121.005 119.914 -0.025 0.000 2.557 306 V HA 0.107 4.226 4.120 -0.002 0.000 0.301 306 V C 1.520 177.600 176.094 -0.023 0.000 1.026 306 V CA 1.061 63.328 62.300 -0.055 0.000 1.137 306 V CB 0.152 31.880 31.823 -0.158 0.000 0.917 306 V HN 0.609 nan 8.190 nan 0.000 0.484 307 G N 3.888 112.644 108.800 -0.073 0.000 2.162 307 G HA2 -0.248 3.711 3.960 -0.002 0.000 0.260 307 G HA3 -0.248 3.711 3.960 -0.002 0.000 0.260 307 G C 0.299 174.971 174.900 -0.379 0.000 0.976 307 G CA 0.333 45.311 45.100 -0.203 0.000 0.655 307 G HN 0.891 nan 8.290 nan 0.000 0.533 308 H N 0.260 119.303 119.070 -0.045 0.000 2.676 308 H HA 0.108 4.663 4.556 -0.001 0.000 0.238 308 H C 1.709 177.027 175.328 -0.016 0.000 1.276 308 H CA 0.291 56.322 56.048 -0.029 0.000 0.983 308 H CB 0.427 30.173 29.762 -0.028 0.000 2.000 308 H HN 0.609 nan 8.280 nan 0.000 0.584 309 E N 0.394 120.620 120.200 0.043 0.000 2.097 309 E HA -0.180 4.169 4.350 -0.002 0.000 0.196 309 E C 0.158 176.779 176.600 0.035 0.000 1.000 309 E CA 1.102 57.520 56.400 0.031 0.000 0.804 309 E CB 0.056 29.759 29.700 0.006 0.000 0.740 309 E HN 0.373 nan 8.360 nan 0.000 0.454 310 D N 0.833 121.252 120.400 0.031 0.000 2.894 310 D HA 0.143 4.781 4.640 -0.002 0.000 0.273 310 D C -0.561 175.767 176.300 0.047 0.000 1.328 310 D CA 0.065 54.083 54.000 0.030 0.000 0.845 310 D CB 0.213 41.022 40.800 0.015 0.000 1.072 310 D HN 0.075 nan 8.370 nan 0.000 0.484 311 D N 0.911 121.356 120.400 0.075 0.000 3.671 311 D HA -0.050 4.589 4.640 -0.002 0.000 0.291 311 D C -0.255 176.094 176.300 0.083 0.000 1.373 311 D CA -0.324 53.733 54.000 0.095 0.000 0.753 311 D CB 0.062 40.958 40.800 0.161 0.000 1.338 311 D HN -0.038 nan 8.370 nan 0.000 0.690 312 E N 0.787 121.020 120.200 0.055 0.000 2.442 312 E HA 0.069 4.418 4.350 -0.002 0.000 0.262 312 E C -0.255 176.352 176.600 0.011 0.000 1.004 312 E CA -0.494 55.928 56.400 0.036 0.000 0.928 312 E CB 0.626 30.349 29.700 0.037 0.000 0.937 312 E HN 0.279 nan 8.360 nan 0.000 0.446 313 L N 5.232 126.448 121.223 -0.012 0.000 2.455 313 L HA 0.077 4.415 4.340 -0.002 0.000 0.272 313 L C -0.398 176.488 176.870 0.027 0.000 1.174 313 L CA 0.934 55.768 54.840 -0.010 0.000 0.869 313 L CB 0.057 42.106 42.059 -0.016 0.000 1.130 313 L HN 0.495 nan 8.230 nan 0.000 0.474 314 K N 3.870 124.295 120.400 0.041 0.000 2.495 314 K HA 0.691 5.010 4.320 -0.002 0.000 0.268 314 K C -2.817 173.835 176.600 0.088 0.000 1.008 314 K CA -2.095 54.226 56.287 0.057 0.000 0.882 314 K CB 0.524 33.050 32.500 0.044 0.000 1.443 314 K HN 0.185 nan 8.250 nan 0.000 0.447 315 P HA -0.079 nan 4.420 nan 0.000 0.265 315 P C -1.130 176.276 177.300 0.176 0.000 1.193 315 P CA 0.060 63.249 63.100 0.149 0.000 0.765 315 P CB 0.034 31.809 31.700 0.125 0.000 0.823 316 Y N 3.749 124.111 120.300 0.104 0.000 2.497 316 Y HA 0.203 4.752 4.550 -0.002 0.000 0.334 316 Y C -0.276 175.659 175.900 0.058 0.000 1.199 316 Y CA 0.063 58.194 58.100 0.051 0.000 1.425 316 Y CB 0.495 38.994 38.460 0.065 0.000 1.291 316 Y HN 0.081 nan 8.280 nan 0.000 0.562 317 V N 7.056 126.579 119.914 -0.652 0.000 2.370 317 V HA 0.155 4.274 4.120 -0.002 0.000 0.283 317 V C -0.141 175.461 176.094 -0.820 0.000 1.023 317 V CA -1.084 60.929 62.300 -0.477 0.000 0.857 317 V CB 1.226 32.882 31.823 -0.278 0.000 0.985 317 V HN 0.772 nan 8.190 nan 0.000 0.443 318 E N 6.256 126.228 120.200 -0.380 0.000 2.376 318 E HA 0.214 4.563 4.350 -0.002 0.000 0.266 318 E C -2.176 174.324 176.600 -0.166 0.000 1.009 318 E CA -1.395 54.884 56.400 -0.202 0.000 0.902 318 E CB 0.874 30.667 29.700 0.156 0.000 0.972 318 E HN 0.485 nan 8.360 nan 0.000 0.439 319 P HA -0.019 nan 4.420 nan 0.000 0.267 319 P C -0.604 176.669 177.300 -0.045 0.000 1.200 319 P CA 0.162 63.213 63.100 -0.083 0.000 0.772 319 P CB 0.413 32.089 31.700 -0.040 0.000 0.855 320 L N 3.858 125.046 121.223 -0.059 0.000 2.439 320 L HA 0.252 4.591 4.340 -0.002 0.000 0.269 320 L C -1.383 175.428 176.870 -0.100 0.000 1.179 320 L CA -1.782 53.017 54.840 -0.069 0.000 0.828 320 L CB -0.329 41.687 42.059 -0.072 0.000 1.106 320 L HN 0.351 nan 8.230 nan 0.000 0.467 321 P HA 0.041 nan 4.420 nan 0.000 0.268 321 P C -1.194 175.878 177.300 -0.380 0.000 1.205 321 P CA -0.153 62.752 63.100 -0.325 0.000 0.771 321 P CB 0.997 32.323 31.700 -0.624 0.000 0.858 322 D N 2.116 122.382 120.400 -0.223 0.000 2.420 322 D HA 0.157 4.796 4.640 -0.002 0.000 0.255 322 D C -0.341 176.050 176.300 0.152 0.000 1.185 322 D CA -0.514 53.441 54.000 -0.075 0.000 0.904 322 D CB 0.197 41.018 40.800 0.035 0.000 1.102 322 D HN 0.131 nan 8.370 nan 0.000 0.534 323 Y N 1.627 121.952 120.300 0.042 0.000 2.466 323 Y HA 0.273 4.822 4.550 -0.002 0.000 0.272 323 Y C 0.929 176.779 175.900 -0.083 0.000 1.169 323 Y CA 0.056 58.091 58.100 -0.107 0.000 1.285 323 Y CB 0.357 38.724 38.460 -0.156 0.000 1.078 323 Y HN 0.185 nan 8.280 nan 0.000 0.523 324 K N 0.742 121.253 120.400 0.184 0.000 3.202 324 K HA 0.105 4.423 4.320 -0.002 0.000 0.206 324 K C -0.878 175.818 176.600 0.160 0.000 1.142 324 K CA -0.266 56.105 56.287 0.139 0.000 0.979 324 K CB 0.404 32.951 32.500 0.078 0.000 0.863 324 K HN -0.090 nan 8.250 nan 0.000 0.479 325 D N 1.701 122.258 120.400 0.261 0.000 2.358 325 D HA 0.051 4.690 4.640 -0.002 0.000 0.258 325 D C -1.641 174.731 176.300 0.120 0.000 1.223 325 D CA -2.017 52.077 54.000 0.158 0.000 0.886 325 D CB 1.361 42.229 40.800 0.113 0.000 1.120 325 D HN 0.003 nan 8.370 nan 0.000 0.482 326 P HA -0.118 nan 4.420 nan 0.000 0.217 326 P C 1.312 178.640 177.300 0.047 0.000 1.150 326 P CA 0.794 63.929 63.100 0.059 0.000 0.832 326 P CB 0.183 31.907 31.700 0.039 0.000 0.787 327 R N 0.354 120.870 120.500 0.027 0.000 2.070 327 R HA -0.083 4.256 4.340 -0.002 0.000 0.232 327 R C 2.270 178.572 176.300 0.004 0.000 1.138 327 R CA 1.513 57.618 56.100 0.010 0.000 0.936 327 R CB -0.312 29.983 30.300 -0.007 0.000 0.839 327 R HN 0.031 nan 8.270 nan 0.000 0.429 328 R N -0.522 119.962 120.500 -0.027 0.000 2.120 328 R HA -0.065 4.274 4.340 -0.002 0.000 0.234 328 R C 2.236 178.570 176.300 0.057 0.000 1.123 328 R CA 1.881 57.944 56.100 -0.062 0.000 0.975 328 R CB -0.273 29.834 30.300 -0.321 0.000 0.866 328 R HN 0.329 nan 8.270 nan 0.000 0.446 329 T N 0.962 115.593 114.554 0.127 0.000 2.777 329 T HA -0.102 4.247 4.350 -0.002 0.000 0.266 329 T C 1.529 176.284 174.700 0.091 0.000 1.040 329 T CA 1.028 63.211 62.100 0.139 0.000 1.141 329 T CB -0.054 68.894 68.868 0.133 0.000 0.868 329 T HN 0.197 nan 8.240 nan 0.000 0.444 330 E N 1.266 121.506 120.200 0.067 0.000 2.051 330 E HA -0.037 4.312 4.350 -0.002 0.000 0.192 330 E C 2.366 179.001 176.600 0.058 0.000 0.991 330 E CA 0.789 57.222 56.400 0.054 0.000 0.799 330 E CB -0.622 29.101 29.700 0.038 0.000 0.748 330 E HN 0.449 nan 8.360 nan 0.000 0.449 331 L N 0.116 121.369 121.223 0.050 0.000 2.013 331 L HA -0.213 4.126 4.340 -0.002 0.000 0.212 331 L C 2.704 179.630 176.870 0.092 0.000 1.073 331 L CA 1.318 56.190 54.840 0.052 0.000 0.753 331 L CB -0.416 41.660 42.059 0.029 0.000 0.890 331 L HN 0.165 nan 8.230 nan 0.000 0.432 332 M N -1.338 118.331 119.600 0.114 0.000 2.200 332 M HA -0.150 4.329 4.480 -0.002 0.000 0.265 332 M C 2.255 178.711 176.300 0.260 0.000 1.066 332 M CA 1.121 56.545 55.300 0.206 0.000 1.127 332 M CB -0.258 32.393 32.600 0.085 0.000 1.379 332 M HN 0.078 nan 8.290 nan 0.000 0.420 333 V N -0.496 119.513 119.914 0.158 0.000 2.427 333 V HA -0.213 3.905 4.120 -0.002 0.000 0.248 333 V C 2.307 178.452 176.094 0.086 0.000 1.051 333 V CA 1.855 64.230 62.300 0.124 0.000 1.048 333 V CB -0.619 31.254 31.823 0.084 0.000 0.666 333 V HN 0.415 nan 8.190 nan 0.000 0.456 334 S N -0.311 115.433 115.700 0.073 0.000 2.399 334 S HA -0.116 4.353 4.470 -0.002 0.000 0.231 334 S C 1.806 176.427 174.600 0.035 0.000 1.022 334 S CA 1.522 59.748 58.200 0.044 0.000 0.983 334 S CB -0.318 62.904 63.200 0.036 0.000 0.803 334 S HN 0.529 nan 8.310 nan 0.000 0.480 335 M N 0.172 119.813 119.600 0.068 0.000 2.619 335 M HA 0.126 4.605 4.480 -0.002 0.000 0.251 335 M C 1.531 177.790 176.300 -0.069 0.000 1.106 335 M CA 0.756 56.074 55.300 0.029 0.000 1.086 335 M CB 0.067 32.739 32.600 0.121 0.000 1.465 335 M HN 0.474 nan 8.290 nan 0.000 0.506 336 G N -0.693 108.090 108.800 -0.029 0.000 2.168 336 G HA2 -0.217 3.742 3.960 -0.002 0.000 0.197 336 G HA3 -0.217 3.742 3.960 -0.002 0.000 0.197 336 G C -0.253 174.584 174.900 -0.105 0.000 0.997 336 G CA -0.706 44.340 45.100 -0.089 0.000 0.658 336 G HN 0.380 nan 8.290 nan 0.000 0.513 337 Y N 1.512 121.817 120.300 0.008 0.000 2.298 337 Y HA 0.542 5.091 4.550 -0.002 0.000 0.329 337 Y C 1.441 177.347 175.900 0.010 0.000 1.293 337 Y CA 0.547 58.654 58.100 0.011 0.000 1.388 337 Y CB 0.896 39.369 38.460 0.022 0.000 1.309 337 Y HN 0.255 nan 8.280 nan 0.000 0.544 338 T N -2.166 112.503 114.554 0.191 0.000 2.925 338 T HA 0.407 4.756 4.350 -0.002 0.000 0.285 338 T C 0.778 175.525 174.700 0.078 0.000 1.021 338 T CA -0.987 61.174 62.100 0.101 0.000 1.042 338 T CB 1.516 70.421 68.868 0.062 0.000 1.037 338 T HN 0.658 nan 8.240 nan 0.000 0.481 339 R N 0.463 120.993 120.500 0.052 0.000 2.127 339 R HA -0.130 4.209 4.340 -0.002 0.000 0.238 339 R C 2.417 178.718 176.300 0.001 0.000 1.134 339 R CA 1.916 58.031 56.100 0.025 0.000 0.975 339 R CB -0.276 30.039 30.300 0.026 0.000 0.865 339 R HN 0.937 nan 8.270 nan 0.000 0.447 340 E N 1.593 121.798 120.200 0.010 0.000 2.106 340 E HA -0.230 4.119 4.350 -0.002 0.000 0.192 340 E C 1.756 178.347 176.600 -0.014 0.000 0.984 340 E CA 1.507 57.906 56.400 -0.002 0.000 0.806 340 E CB 0.032 29.736 29.700 0.006 0.000 0.750 340 E HN 0.576 nan 8.360 nan 0.000 0.458 341 E N 0.698 120.901 120.200 0.005 0.000 2.158 341 E HA -0.132 4.217 4.350 -0.002 0.000 0.191 341 E C 2.228 178.796 176.600 -0.054 0.000 0.982 341 E CA 0.795 57.195 56.400 0.001 0.000 0.823 341 E CB -0.343 29.392 29.700 0.058 0.000 0.766 341 E HN 0.393 nan 8.360 nan 0.000 0.468 342 I N 1.427 121.951 120.570 -0.076 0.000 2.226 342 I HA -0.273 3.896 4.170 -0.002 0.000 0.245 342 I C 2.953 178.933 176.117 -0.228 0.000 1.100 342 I CA 1.510 62.702 61.300 -0.180 0.000 1.374 342 I CB -0.337 37.561 38.000 -0.169 0.000 1.057 342 I HN 0.222 nan 8.210 nan 0.000 0.413 343 Q N 0.954 120.665 119.800 -0.149 0.000 2.046 343 Q HA -0.296 4.043 4.340 -0.002 0.000 0.200 343 Q C 1.848 177.752 176.000 -0.160 0.000 0.975 343 Q CA 2.345 58.060 55.803 -0.147 0.000 0.836 343 Q CB -0.069 28.628 28.738 -0.069 0.000 0.896 343 Q HN 0.481 nan 8.270 nan 0.000 0.428 344 D N -0.587 119.746 120.400 -0.111 0.000 2.123 344 D HA -0.147 4.492 4.640 -0.002 0.000 0.196 344 D C 1.747 177.966 176.300 -0.136 0.000 0.992 344 D CA 1.867 55.810 54.000 -0.095 0.000 0.833 344 D CB -0.087 40.681 40.800 -0.053 0.000 0.954 344 D HN 0.158 nan 8.370 nan 0.000 0.455 345 S N -0.796 114.806 115.700 -0.164 0.000 2.368 345 S HA -0.008 4.461 4.470 -0.002 0.000 0.224 345 S C 1.987 176.403 174.600 -0.306 0.000 1.029 345 S CA 0.563 58.651 58.200 -0.186 0.000 0.988 345 S CB -0.152 62.951 63.200 -0.161 0.000 0.838 345 S HN 0.297 nan 8.310 nan 0.000 0.462 346 L N 0.651 121.599 121.223 -0.457 0.000 2.127 346 L HA 0.037 4.376 4.340 -0.002 0.000 0.203 346 L C 2.266 178.561 176.870 -0.960 0.000 1.080 346 L CA 0.569 54.944 54.840 -0.775 0.000 0.768 346 L CB -0.428 41.030 42.059 -1.002 0.000 0.924 346 L HN 0.167 nan 8.230 nan 0.000 0.444 347 V N 0.147 119.672 119.914 -0.647 0.000 2.407 347 V HA -0.191 3.928 4.120 -0.002 0.000 0.248 347 V C 2.371 178.357 176.094 -0.180 0.000 1.055 347 V CA 1.974 64.076 62.300 -0.330 0.000 1.049 347 V CB -1.025 30.737 31.823 -0.102 0.000 0.662 347 V HN 0.569 nan 8.190 nan 0.000 0.455 348 G N -1.462 107.237 108.800 -0.169 0.000 2.848 348 G HA2 -0.068 3.891 3.960 -0.002 0.000 0.208 348 G HA3 -0.068 3.891 3.960 -0.002 0.000 0.208 348 G C 0.641 175.493 174.900 -0.080 0.000 1.152 348 G CA 0.002 45.050 45.100 -0.088 0.000 0.789 348 G HN 0.451 nan 8.290 nan 0.000 0.531 349 Q N -0.743 118.952 119.800 -0.175 0.000 2.435 349 Q HA -0.197 4.142 4.340 -0.002 0.000 0.312 349 Q C 1.329 177.319 176.000 -0.017 0.000 1.333 349 Q CA 0.595 56.312 55.803 -0.144 0.000 0.883 349 Q CB -1.276 27.470 28.738 0.013 0.000 1.170 349 Q HN 0.628 nan 8.270 nan 0.000 0.443 350 R N -0.936 119.523 120.500 -0.067 0.000 2.240 350 R HA -0.019 4.320 4.340 -0.002 0.000 0.203 350 R C 0.129 176.541 176.300 0.187 0.000 1.011 350 R CA 0.406 56.543 56.100 0.060 0.000 1.007 350 R CB 0.177 30.483 30.300 0.011 0.000 0.911 350 R HN 0.381 nan 8.270 nan 0.000 0.468 351 Y N 1.203 121.517 120.300 0.024 0.000 3.491 351 Y HA -0.314 4.234 4.550 -0.002 0.000 0.215 351 Y C 0.416 176.365 175.900 0.082 0.000 1.219 351 Y CA 0.410 58.547 58.100 0.061 0.000 1.485 351 Y CB -2.339 36.158 38.460 0.062 0.000 1.450 351 Y HN 0.407 nan 8.280 nan 0.000 0.603 352 N N 0.429 119.207 118.700 0.131 0.000 2.514 352 N HA 0.231 4.970 4.740 -0.002 0.000 0.299 352 N C 1.243 176.838 175.510 0.141 0.000 1.292 352 N CA 0.156 53.286 53.050 0.133 0.000 0.963 352 N CB 0.121 38.662 38.487 0.090 0.000 1.124 352 N HN 0.305 nan 8.380 nan 0.000 0.580 353 E N -0.638 119.655 120.200 0.154 0.000 2.106 353 E HA -0.097 4.252 4.350 -0.002 0.000 0.192 353 E C 1.522 178.206 176.600 0.138 0.000 0.984 353 E CA 1.143 57.658 56.400 0.191 0.000 0.806 353 E CB -0.640 29.183 29.700 0.206 0.000 0.750 353 E HN 0.282 nan 8.360 nan 0.000 0.458 354 V N 1.212 121.170 119.914 0.073 0.000 2.261 354 V HA -0.299 3.820 4.120 -0.002 0.000 0.246 354 V C 2.599 178.597 176.094 -0.159 0.000 1.047 354 V CA 2.255 64.481 62.300 -0.122 0.000 1.015 354 V CB -0.611 31.159 31.823 -0.089 0.000 0.642 354 V HN 0.386 nan 8.190 nan 0.000 0.446 355 M N 0.210 119.751 119.600 -0.098 0.000 2.108 355 M HA -0.160 4.319 4.480 -0.002 0.000 0.261 355 M C 2.105 178.407 176.300 0.003 0.000 1.066 355 M CA 2.222 57.459 55.300 -0.104 0.000 1.107 355 M CB -0.322 32.161 32.600 -0.195 0.000 1.356 355 M HN 0.323 nan 8.290 nan 0.000 0.406 356 A N -0.280 122.566 122.820 0.043 0.000 1.877 356 A HA -0.159 4.160 4.320 -0.002 0.000 0.216 356 A C 2.099 179.634 177.584 -0.083 0.000 1.186 356 A CA 2.338 54.422 52.037 0.078 0.000 0.620 356 A CB -1.376 17.731 19.000 0.177 0.000 0.822 356 A HN 0.588 nan 8.150 nan 0.000 0.443 357 T N -1.605 112.888 114.554 -0.101 0.000 2.684 357 T HA -0.189 4.160 4.350 -0.002 0.000 0.267 357 T C 1.782 176.428 174.700 -0.089 0.000 1.036 357 T CA 1.712 63.726 62.100 -0.143 0.000 1.148 357 T CB -0.464 68.388 68.868 -0.026 0.000 0.863 357 T HN 0.546 nan 8.240 nan 0.000 0.436 358 Y N 1.691 121.886 120.300 -0.175 0.000 2.128 358 Y HA -0.131 4.419 4.550 -0.001 0.000 0.284 358 Y C 2.058 177.938 175.900 -0.033 0.000 1.154 358 Y CA 1.270 59.304 58.100 -0.109 0.000 1.149 358 Y CB -0.447 37.943 38.460 -0.118 0.000 0.976 358 Y HN 0.126 nan 8.280 nan 0.000 0.505 359 L N -0.708 120.601 121.223 0.144 0.000 2.056 359 L HA -0.237 4.102 4.340 -0.002 0.000 0.207 359 L C 2.375 179.298 176.870 0.088 0.000 1.078 359 L CA 1.181 56.130 54.840 0.182 0.000 0.749 359 L CB -0.626 41.660 42.059 0.379 0.000 0.901 359 L HN 0.278 nan 8.230 nan 0.000 0.433 360 L N -0.572 120.571 121.223 -0.134 0.000 2.201 360 L HA -0.179 4.160 4.340 -0.002 0.000 0.212 360 L C 2.319 179.079 176.870 -0.183 0.000 1.105 360 L CA 0.819 55.443 54.840 -0.359 0.000 0.775 360 L CB -0.226 41.456 42.059 -0.628 0.000 0.913 360 L HN 0.275 nan 8.230 nan 0.000 0.440 361 L N -0.616 120.526 121.223 -0.135 0.000 2.465 361 L HA -0.020 4.319 4.340 -0.002 0.000 0.224 361 L C 1.922 178.761 176.870 -0.052 0.000 1.145 361 L CA 0.500 55.282 54.840 -0.095 0.000 0.834 361 L CB -0.443 41.540 42.059 -0.126 0.000 0.944 361 L HN 0.253 nan 8.230 nan 0.000 0.451 362 G N -1.712 107.074 108.800 -0.023 0.000 3.440 362 G HA2 0.002 3.961 3.960 -0.002 0.000 0.263 362 G HA3 0.002 3.961 3.960 -0.002 0.000 0.263 362 G C -0.002 174.978 174.900 0.133 0.000 1.236 362 G CA -0.308 44.794 45.100 0.004 0.000 0.927 362 G HN 0.027 nan 8.290 nan 0.000 0.530 363 Y N 0.000 120.283 120.300 -0.029 0.000 2.660 363 Y HA 0.000 4.548 4.550 -0.003 0.000 0.201 363 Y CA 0.000 58.100 58.100 0.000 0.000 1.940 363 Y CB 0.000 38.459 38.460 -0.001 0.000 1.050 363 Y HN 0.000 nan 8.280 nan 0.000 0.758