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 3b8p_1_C DATA FIRST_RESID 54 DATA SEQUENCE EKWTSTAIIT QPDAAQVATY TNALNVLYGG NAPKISEVQA NFISRFSSAF DATA SEQUENCE SALSEVLDNQ KEREKLTIEQ SVKGQALPLS VSYVSTTAEG AQRRLAEYIQ DATA SEQUENCE QVDEEVAKEL EVDLKDNITL QTKTLQESLE TQEVVAQEQK DLXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXFSPA DATA SEQUENCE YYQTKQTLLD IKNLKVTADT VHVYRYVXKP TLPVRRDSP 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 54 E HA 0.000 nan 4.350 nan 0.000 0.291 54 E C 0.000 176.598 176.600 -0.003 0.000 1.382 54 E CA 0.000 56.392 56.400 -0.014 0.000 0.976 54 E CB 0.000 29.668 29.700 -0.053 0.000 0.812 55 K N 0.142 120.432 120.400 -0.184 0.000 2.358 55 K HA 0.610 4.938 4.320 0.013 0.000 0.260 55 K C -1.545 174.912 176.600 -0.239 0.000 0.956 55 K CA -0.216 56.012 56.287 -0.098 0.000 0.834 55 K CB 0.975 33.420 32.500 -0.092 0.000 1.102 55 K HN 0.226 nan 8.250 nan 0.000 0.431 56 W N 0.312 121.600 121.300 -0.020 0.000 2.656 56 W HA 0.460 5.127 4.660 0.013 0.000 0.327 56 W C 0.375 176.892 176.519 -0.004 0.000 1.041 56 W CA -0.617 56.726 57.345 -0.003 0.000 1.229 56 W CB 1.996 31.466 29.460 0.017 0.000 1.397 56 W HN 0.417 nan 8.180 nan 0.000 0.479 57 T N 2.723 117.402 114.554 0.208 0.000 2.756 57 T HA 0.371 4.729 4.350 0.013 0.000 0.290 57 T C -0.220 174.582 174.700 0.171 0.000 0.985 57 T CA -0.173 62.011 62.100 0.141 0.000 0.955 57 T CB 0.555 69.461 68.868 0.063 0.000 0.930 57 T HN 0.336 nan 8.240 nan 0.000 0.451 58 S N 3.116 118.933 115.700 0.195 0.000 2.616 58 S HA 0.679 5.157 4.470 0.013 0.000 0.277 58 S C -0.431 174.274 174.600 0.176 0.000 1.234 58 S CA -0.381 57.929 58.200 0.183 0.000 1.028 58 S CB 0.714 64.036 63.200 0.204 0.000 0.988 58 S HN 0.709 nan 8.310 nan 0.000 0.522 59 T N 3.085 117.723 114.554 0.140 0.000 3.050 59 T HA 0.634 4.992 4.350 0.013 0.000 0.310 59 T C -0.583 174.186 174.700 0.116 0.000 0.978 59 T CA -0.427 61.749 62.100 0.127 0.000 1.013 59 T CB 1.234 70.160 68.868 0.096 0.000 1.000 59 T HN 0.783 nan 8.240 nan 0.000 0.447 60 A N 3.479 126.383 122.820 0.139 0.000 2.294 60 A HA 0.929 5.257 4.320 0.013 0.000 0.330 60 A C -0.466 177.190 177.584 0.119 0.000 1.133 60 A CA -0.773 51.359 52.037 0.158 0.000 0.836 60 A CB 0.570 19.737 19.000 0.278 0.000 1.190 60 A HN 0.852 nan 8.150 nan 0.000 0.492 61 I N 2.288 122.941 120.570 0.138 0.000 2.418 61 I HA 0.399 4.577 4.170 0.013 0.000 0.287 61 I C -0.252 175.924 176.117 0.099 0.000 1.008 61 I CA -0.271 61.079 61.300 0.083 0.000 1.104 61 I CB 1.286 39.325 38.000 0.065 0.000 1.264 61 I HN 0.702 nan 8.210 nan 0.000 0.438 62 I N 2.341 122.901 120.570 -0.016 0.000 3.023 62 I HA 0.822 4.999 4.170 0.013 0.000 0.312 62 I C -0.569 175.502 176.117 -0.076 0.000 1.056 62 I CA -0.311 60.937 61.300 -0.086 0.000 1.033 62 I CB 2.498 40.302 38.000 -0.326 0.000 1.233 62 I HN 0.518 nan 8.210 nan 0.000 0.462 63 T N 1.025 115.535 114.554 -0.074 0.000 2.671 63 T HA 0.256 4.614 4.350 0.013 0.000 0.300 63 T C -1.474 173.189 174.700 -0.060 0.000 1.238 63 T CA -0.635 61.432 62.100 -0.055 0.000 1.020 63 T CB 1.622 70.474 68.868 -0.027 0.000 1.503 63 T HN 0.916 nan 8.240 nan 0.000 0.497 64 Q N 1.929 121.709 119.800 -0.034 0.000 2.395 64 Q HA 0.347 4.695 4.340 0.013 0.000 0.271 64 Q C -2.249 173.728 176.000 -0.038 0.000 1.026 64 Q CA -1.423 54.369 55.803 -0.019 0.000 0.900 64 Q CB 0.047 28.782 28.738 -0.005 0.000 1.266 64 Q HN 0.310 nan 8.270 nan 0.000 0.430 65 P HA -0.080 nan 4.420 nan 0.000 0.268 65 P C -0.702 176.569 177.300 -0.049 0.000 1.208 65 P CA 0.114 63.184 63.100 -0.051 0.000 0.777 65 P CB 0.401 32.114 31.700 0.020 0.000 0.875 66 D N 0.512 120.875 120.400 -0.061 0.000 2.449 66 D HA 0.140 4.788 4.640 0.013 0.000 0.236 66 D C 1.539 177.813 176.300 -0.042 0.000 1.149 66 D CA 0.353 54.323 54.000 -0.050 0.000 0.878 66 D CB 0.599 41.364 40.800 -0.057 0.000 1.198 66 D HN 0.322 nan 8.370 nan 0.000 0.446 67 A N 3.453 126.250 122.820 -0.038 0.000 1.903 67 A HA -0.216 4.112 4.320 0.013 0.000 0.219 67 A C 2.155 179.723 177.584 -0.027 0.000 1.191 67 A CA 2.413 54.428 52.037 -0.036 0.000 0.638 67 A CB -1.198 17.784 19.000 -0.029 0.000 0.823 67 A HN 0.689 nan 8.150 nan 0.000 0.451 68 A N -1.600 121.207 122.820 -0.023 0.000 1.908 68 A HA -0.021 4.307 4.320 0.013 0.000 0.218 68 A C 2.350 179.929 177.584 -0.008 0.000 1.181 68 A CA 2.636 54.664 52.037 -0.015 0.000 0.627 68 A CB -1.147 17.841 19.000 -0.020 0.000 0.818 68 A HN 1.006 nan 8.150 nan 0.000 0.445 69 Q N -1.234 118.555 119.800 -0.018 0.000 2.488 69 Q HA 0.288 4.636 4.340 0.013 0.000 0.211 69 Q C 1.695 177.727 176.000 0.054 0.000 0.967 69 Q CA 1.531 57.332 55.803 -0.002 0.000 0.926 69 Q CB -0.704 28.007 28.738 -0.045 0.000 0.992 69 Q HN 0.527 nan 8.270 nan 0.000 0.506 70 V N -1.360 118.571 119.914 0.027 0.000 3.604 70 V HA 0.273 4.401 4.120 0.013 0.000 0.277 70 V C 2.486 178.613 176.094 0.054 0.000 1.399 70 V CA 0.835 63.146 62.300 0.019 0.000 1.034 70 V CB 0.365 32.111 31.823 -0.129 0.000 0.824 70 V HN 0.651 nan 8.190 nan 0.000 0.439 71 A N 0.408 123.253 122.820 0.042 0.000 1.903 71 A HA -0.287 4.041 4.320 0.013 0.000 0.219 71 A C 2.290 179.916 177.584 0.070 0.000 1.191 71 A CA 3.016 55.078 52.037 0.042 0.000 0.638 71 A CB -0.948 18.066 19.000 0.024 0.000 0.823 71 A HN 0.477 nan 8.150 nan 0.000 0.451 72 T N -1.931 112.682 114.554 0.097 0.000 2.652 72 T HA -0.188 4.170 4.350 0.013 0.000 0.267 72 T C 1.784 176.559 174.700 0.125 0.000 1.039 72 T CA 1.743 63.903 62.100 0.101 0.000 1.153 72 T CB -0.474 68.459 68.868 0.109 0.000 0.863 72 T HN 0.540 nan 8.240 nan 0.000 0.428 73 Y N 1.944 122.285 120.300 0.069 0.000 2.097 73 Y HA -0.242 4.317 4.550 0.014 0.000 0.282 73 Y C 2.754 178.682 175.900 0.047 0.000 1.152 73 Y CA 1.998 60.154 58.100 0.093 0.000 1.136 73 Y CB -0.759 37.801 38.460 0.168 0.000 0.975 73 Y HN 0.189 nan 8.280 nan 0.000 0.498 74 T N 0.037 114.717 114.554 0.209 0.000 2.720 74 T HA -0.259 4.098 4.350 0.013 0.000 0.268 74 T C 1.609 176.331 174.700 0.037 0.000 1.037 74 T CA 1.584 63.742 62.100 0.097 0.000 1.144 74 T CB -0.650 68.242 68.868 0.041 0.000 0.864 74 T HN 0.401 nan 8.240 nan 0.000 0.444 75 N N 1.848 120.565 118.700 0.029 0.000 2.043 75 N HA -0.089 4.658 4.740 0.013 0.000 0.193 75 N C 1.989 177.490 175.510 -0.015 0.000 1.037 75 N CA 1.744 54.799 53.050 0.008 0.000 0.851 75 N CB -0.663 37.830 38.487 0.010 0.000 1.027 75 N HN 0.351 nan 8.380 nan 0.000 0.422 76 A N 0.273 123.066 122.820 -0.045 0.000 2.032 76 A HA -0.103 4.225 4.320 0.013 0.000 0.221 76 A C 2.268 179.804 177.584 -0.081 0.000 1.165 76 A CA 1.204 53.188 52.037 -0.088 0.000 0.645 76 A CB -0.771 18.140 19.000 -0.148 0.000 0.807 76 A HN 0.437 nan 8.150 nan 0.000 0.453 77 L N -0.751 120.446 121.223 -0.043 0.000 2.270 77 L HA -0.076 4.272 4.340 0.013 0.000 0.210 77 L C 2.107 179.061 176.870 0.139 0.000 1.104 77 L CA 0.455 55.355 54.840 0.099 0.000 0.804 77 L CB -0.486 41.636 42.059 0.104 0.000 0.937 77 L HN 0.371 nan 8.230 nan 0.000 0.450 78 N N 0.049 118.782 118.700 0.055 0.000 2.106 78 N HA -0.125 4.623 4.740 0.013 0.000 0.188 78 N C 1.939 177.451 175.510 0.003 0.000 1.029 78 N CA 1.149 54.225 53.050 0.044 0.000 0.848 78 N CB -0.283 38.217 38.487 0.022 0.000 1.007 78 N HN 0.080 nan 8.380 nan 0.000 0.423 79 V N 1.923 121.818 119.914 -0.032 0.000 2.332 79 V HA -0.174 3.954 4.120 0.013 0.000 0.248 79 V C 2.264 178.275 176.094 -0.138 0.000 1.055 79 V CA 1.348 63.607 62.300 -0.069 0.000 1.038 79 V CB -0.411 31.372 31.823 -0.066 0.000 0.651 79 V HN 0.232 nan 8.190 nan 0.000 0.450 80 L N -2.119 118.980 121.223 -0.207 0.000 2.418 80 L HA 0.017 4.365 4.340 0.013 0.000 0.218 80 L C 1.368 177.800 176.870 -0.731 0.000 1.125 80 L CA 1.091 55.629 54.840 -0.503 0.000 0.835 80 L CB 0.013 41.681 42.059 -0.652 0.000 0.953 80 L HN 0.418 nan 8.230 nan 0.000 0.454 81 Y N -2.604 117.681 120.300 -0.025 0.000 2.795 81 Y HA 0.282 4.840 4.550 0.014 0.000 0.274 81 Y C 1.798 177.692 175.900 -0.010 0.000 1.035 81 Y CA 0.108 58.199 58.100 -0.015 0.000 1.252 81 Y CB 0.079 38.533 38.460 -0.011 0.000 1.399 81 Y HN 0.014 nan 8.280 nan 0.000 0.579 82 G N 1.255 110.113 108.800 0.095 0.000 3.504 82 G HA2 -0.435 3.533 3.960 0.013 0.000 0.225 82 G HA3 -0.435 3.533 3.960 0.013 0.000 0.225 82 G C 1.468 176.401 174.900 0.055 0.000 1.582 82 G CA 1.351 46.486 45.100 0.058 0.000 1.579 82 G HN 0.770 nan 8.290 nan 0.000 0.706 83 G N -1.291 107.548 108.800 0.064 0.000 3.040 83 G HA2 0.287 4.255 3.960 0.013 0.000 0.214 83 G HA3 0.287 4.255 3.960 0.013 0.000 0.214 83 G C 0.900 175.824 174.900 0.040 0.000 1.093 83 G CA 1.009 46.135 45.100 0.043 0.000 0.931 83 G HN 0.415 nan 8.290 nan 0.000 0.632 84 N N 1.156 119.892 118.700 0.060 0.000 2.280 84 N HA 0.256 5.004 4.740 0.013 0.000 0.192 84 N C 0.894 176.396 175.510 -0.014 0.000 1.109 84 N CA 0.181 53.243 53.050 0.021 0.000 0.855 84 N CB 0.834 39.336 38.487 0.026 0.000 0.974 84 N HN 0.313 nan 8.380 nan 0.000 0.482 85 A N 2.107 124.956 122.820 0.048 0.000 2.450 85 A HA 0.404 4.731 4.320 0.013 0.000 0.255 85 A C -2.039 175.553 177.584 0.012 0.000 1.096 85 A CA -0.837 51.229 52.037 0.048 0.000 0.778 85 A CB -0.145 18.915 19.000 0.101 0.000 1.031 85 A HN -0.009 nan 8.150 nan 0.000 0.494 86 P HA 0.166 nan 4.420 nan 0.000 0.272 86 P C -0.282 177.013 177.300 -0.008 0.000 1.223 86 P CA -0.218 62.876 63.100 -0.010 0.000 0.784 86 P CB 0.480 32.173 31.700 -0.012 0.000 0.923 87 K N 1.727 122.118 120.400 -0.015 0.000 2.336 87 K HA 0.088 4.416 4.320 0.013 0.000 0.262 87 K C 1.574 178.152 176.600 -0.035 0.000 0.992 87 K CA -0.491 55.785 56.287 -0.018 0.000 0.927 87 K CB 0.255 32.744 32.500 -0.018 0.000 0.956 87 K HN 0.324 nan 8.250 nan 0.000 0.495 88 I N 1.552 122.101 120.570 -0.036 0.000 2.087 88 I HA -0.370 3.807 4.170 0.013 0.000 0.240 88 I C 2.673 178.743 176.117 -0.078 0.000 1.054 88 I CA 2.128 63.394 61.300 -0.057 0.000 1.311 88 I CB -1.353 36.622 38.000 -0.042 0.000 1.024 88 I HN 0.833 nan 8.210 nan 0.000 0.402 89 S N 0.697 116.365 115.700 -0.054 0.000 2.413 89 S HA -0.271 4.207 4.470 0.013 0.000 0.237 89 S C 1.690 176.256 174.600 -0.057 0.000 1.044 89 S CA 1.955 60.126 58.200 -0.050 0.000 1.024 89 S CB -0.654 62.528 63.200 -0.031 0.000 0.829 89 S HN 0.588 nan 8.310 nan 0.000 0.475 90 E N 0.232 120.398 120.200 -0.057 0.000 2.230 90 E HA 0.050 4.408 4.350 0.013 0.000 0.192 90 E C 2.112 178.659 176.600 -0.087 0.000 0.987 90 E CA 0.827 57.196 56.400 -0.052 0.000 0.841 90 E CB -0.117 29.562 29.700 -0.034 0.000 0.783 90 E HN 0.463 nan 8.360 nan 0.000 0.481 91 V N 1.494 121.315 119.914 -0.155 0.000 2.379 91 V HA -0.253 3.875 4.120 0.013 0.000 0.245 91 V C 2.259 178.099 176.094 -0.424 0.000 1.044 91 V CA 1.619 63.713 62.300 -0.344 0.000 1.036 91 V CB -0.458 31.102 31.823 -0.438 0.000 0.664 91 V HN 0.222 nan 8.190 nan 0.000 0.453 92 Q N 0.042 119.683 119.800 -0.265 0.000 2.045 92 Q HA -0.240 4.108 4.340 0.013 0.000 0.206 92 Q C 2.409 178.382 176.000 -0.045 0.000 0.991 92 Q CA 2.092 57.802 55.803 -0.155 0.000 0.851 92 Q CB -0.452 28.229 28.738 -0.094 0.000 0.911 92 Q HN 0.660 nan 8.270 nan 0.000 0.418 93 A N 0.881 123.681 122.820 -0.033 0.000 2.019 93 A HA -0.222 4.105 4.320 0.013 0.000 0.219 93 A C 1.724 179.340 177.584 0.053 0.000 1.164 93 A CA 1.697 53.742 52.037 0.012 0.000 0.644 93 A CB -0.617 18.385 19.000 0.003 0.000 0.805 93 A HN 0.392 nan 8.150 nan 0.000 0.449 94 N N -0.945 117.786 118.700 0.052 0.000 2.109 94 N HA -0.112 4.636 4.740 0.013 0.000 0.188 94 N C 1.381 177.046 175.510 0.257 0.000 1.034 94 N CA 1.555 54.684 53.050 0.132 0.000 0.846 94 N CB -0.399 38.173 38.487 0.141 0.000 1.010 94 N HN 0.254 nan 8.380 nan 0.000 0.425 95 F N 0.803 120.738 119.950 -0.024 0.000 2.043 95 F HA -0.116 4.419 4.527 0.013 0.000 0.297 95 F C 2.251 178.081 175.800 0.049 0.000 1.121 95 F CA 0.687 58.674 58.000 -0.021 0.000 1.199 95 F CB -1.190 37.770 39.000 -0.068 0.000 0.968 95 F HN 0.119 nan 8.300 nan 0.000 0.478 96 I N -0.644 120.071 120.570 0.241 0.000 2.335 96 I HA -0.257 3.921 4.170 0.013 0.000 0.251 96 I C 2.611 178.836 176.117 0.181 0.000 1.129 96 I CA 1.369 62.774 61.300 0.174 0.000 1.402 96 I CB -0.877 37.175 38.000 0.085 0.000 1.069 96 I HN 0.086 nan 8.210 nan 0.000 0.424 97 S N 0.488 116.273 115.700 0.142 0.000 2.368 97 S HA -0.193 4.285 4.470 0.013 0.000 0.225 97 S C 2.179 176.846 174.600 0.112 0.000 1.030 97 S CA 1.339 59.605 58.200 0.111 0.000 0.999 97 S CB -0.266 62.984 63.200 0.084 0.000 0.844 97 S HN 0.541 nan 8.310 nan 0.000 0.459 98 R N -0.617 119.953 120.500 0.116 0.000 2.115 98 R HA -0.018 4.329 4.340 0.013 0.000 0.230 98 R C 2.067 178.414 176.300 0.078 0.000 1.111 98 R CA 1.316 57.455 56.100 0.066 0.000 0.976 98 R CB -0.692 29.618 30.300 0.017 0.000 0.870 98 R HN 0.487 nan 8.270 nan 0.000 0.445 99 F N 2.868 122.823 119.950 0.008 0.000 2.051 99 F HA -0.260 4.274 4.527 0.013 0.000 0.296 99 F C 2.624 178.452 175.800 0.047 0.000 1.122 99 F CA 2.084 60.094 58.000 0.017 0.000 1.201 99 F CB -0.395 38.609 39.000 0.006 0.000 0.978 99 F HN 0.027 nan 8.300 nan 0.000 0.472 100 S N -1.021 114.830 115.700 0.253 0.000 2.400 100 S HA -0.198 4.280 4.470 0.013 0.000 0.232 100 S C 2.126 176.769 174.600 0.072 0.000 1.025 100 S CA 1.428 59.718 58.200 0.150 0.000 0.993 100 S CB -0.968 62.316 63.200 0.139 0.000 0.808 100 S HN 0.388 nan 8.310 nan 0.000 0.478 101 S N 1.855 117.578 115.700 0.040 0.000 2.383 101 S HA 0.163 4.641 4.470 0.013 0.000 0.227 101 S C 2.281 176.861 174.600 -0.033 0.000 1.026 101 S CA 0.952 59.158 58.200 0.010 0.000 0.981 101 S CB -0.660 62.544 63.200 0.007 0.000 0.818 101 S HN 0.785 nan 8.310 nan 0.000 0.472 102 A N 0.310 123.080 122.820 -0.083 0.000 1.897 102 A HA 0.049 4.377 4.320 0.013 0.000 0.215 102 A C 1.855 179.333 177.584 -0.177 0.000 1.181 102 A CA 0.953 52.905 52.037 -0.141 0.000 0.620 102 A CB -0.821 18.064 19.000 -0.191 0.000 0.821 102 A HN 0.485 nan 8.150 nan 0.000 0.443 103 F N 1.059 120.772 119.950 -0.395 0.000 2.171 103 F HA -0.154 4.381 4.527 0.013 0.000 0.300 103 F C 2.673 178.355 175.800 -0.196 0.000 1.090 103 F CA 1.730 59.511 58.000 -0.365 0.000 1.293 103 F CB -0.109 38.643 39.000 -0.412 0.000 1.013 103 F HN 0.195 nan 8.300 nan 0.000 0.486 104 S N -0.270 115.462 115.700 0.055 0.000 2.382 104 S HA -0.185 4.292 4.470 0.013 0.000 0.228 104 S C 2.254 176.806 174.600 -0.079 0.000 1.027 104 S CA 1.031 59.236 58.200 0.009 0.000 0.991 104 S CB -0.614 62.600 63.200 0.022 0.000 0.823 104 S HN 0.479 nan 8.310 nan 0.000 0.469 105 A N 1.044 123.801 122.820 -0.105 0.000 1.897 105 A HA 0.093 4.420 4.320 0.013 0.000 0.215 105 A C 2.083 179.574 177.584 -0.155 0.000 1.181 105 A CA 0.823 52.794 52.037 -0.109 0.000 0.620 105 A CB -0.639 18.305 19.000 -0.093 0.000 0.821 105 A HN 0.458 nan 8.150 nan 0.000 0.443 106 L N -0.410 120.668 121.223 -0.242 0.000 1.970 106 L HA -0.208 4.139 4.340 0.013 0.000 0.212 106 L C 2.857 179.539 176.870 -0.313 0.000 1.071 106 L CA 2.055 56.710 54.840 -0.308 0.000 0.751 106 L CB -0.500 41.259 42.059 -0.501 0.000 0.889 106 L HN 0.525 nan 8.230 nan 0.000 0.432 107 S N -0.256 115.226 115.700 -0.365 0.000 2.393 107 S HA -0.365 4.113 4.470 0.013 0.000 0.235 107 S C 1.848 176.354 174.600 -0.156 0.000 1.061 107 S CA 2.324 60.367 58.200 -0.261 0.000 1.129 107 S CB -0.367 62.727 63.200 -0.178 0.000 1.011 107 S HN 0.525 nan 8.310 nan 0.000 0.436 108 E N -0.085 120.045 120.200 -0.118 0.000 2.118 108 E HA -0.075 4.283 4.350 0.013 0.000 0.195 108 E C 1.967 178.522 176.600 -0.075 0.000 0.992 108 E CA 1.299 57.652 56.400 -0.078 0.000 0.804 108 E CB -0.537 29.126 29.700 -0.061 0.000 0.741 108 E HN 0.369 nan 8.360 nan 0.000 0.458 109 V N 0.170 120.029 119.914 -0.092 0.000 2.358 109 V HA -0.202 3.926 4.120 0.013 0.000 0.246 109 V C 2.156 178.209 176.094 -0.068 0.000 1.047 109 V CA 1.476 63.731 62.300 -0.074 0.000 1.035 109 V CB -0.274 31.504 31.823 -0.075 0.000 0.658 109 V HN 0.351 nan 8.190 nan 0.000 0.452 110 L N -0.131 121.032 121.223 -0.100 0.000 2.265 110 L HA -0.160 4.188 4.340 0.013 0.000 0.215 110 L C 2.081 178.923 176.870 -0.047 0.000 1.117 110 L CA 1.805 56.598 54.840 -0.077 0.000 0.782 110 L CB -0.501 41.472 42.059 -0.143 0.000 0.914 110 L HN 0.439 nan 8.230 nan 0.000 0.441 111 D N -0.249 120.119 120.400 -0.054 0.000 2.305 111 D HA -0.145 4.502 4.640 0.013 0.000 0.206 111 D C 1.587 177.870 176.300 -0.029 0.000 0.974 111 D CA 0.479 54.456 54.000 -0.040 0.000 0.871 111 D CB 0.131 40.905 40.800 -0.043 0.000 0.947 111 D HN 0.136 nan 8.370 nan 0.000 0.516 112 N N -0.045 118.637 118.700 -0.030 0.000 2.322 112 N HA 0.015 4.763 4.740 0.013 0.000 0.216 112 N C -0.458 175.043 175.510 -0.015 0.000 1.144 112 N CA -0.164 52.873 53.050 -0.022 0.000 0.830 112 N CB 0.236 38.708 38.487 -0.025 0.000 1.034 112 N HN 0.273 nan 8.380 nan 0.000 0.484 113 Q N -0.159 119.635 119.800 -0.010 0.000 2.205 113 Q HA 0.254 4.602 4.340 0.013 0.000 0.249 113 Q C 1.216 177.216 176.000 0.001 0.000 0.948 113 Q CA -0.301 55.501 55.803 -0.001 0.000 0.895 113 Q CB 1.317 30.061 28.738 0.010 0.000 1.249 113 Q HN 0.132 nan 8.270 nan 0.000 0.458 114 K N 0.667 121.069 120.400 0.004 0.000 2.097 114 K HA -0.105 4.223 4.320 0.013 0.000 0.206 114 K C 1.286 177.890 176.600 0.007 0.000 1.049 114 K CA 2.028 58.317 56.287 0.004 0.000 0.933 114 K CB -0.928 31.575 32.500 0.005 0.000 0.717 114 K HN 0.747 nan 8.250 nan 0.000 0.442 115 E N 1.268 121.476 120.200 0.014 0.000 2.698 115 E HA 0.457 4.814 4.350 0.013 0.000 0.242 115 E C 0.139 176.753 176.600 0.024 0.000 1.243 115 E CA -0.762 55.650 56.400 0.020 0.000 1.483 115 E CB -0.464 29.253 29.700 0.028 0.000 1.495 115 E HN 0.470 nan 8.360 nan 0.000 0.440 116 R N 1.348 121.854 120.500 0.010 0.000 3.568 116 R HA -0.167 4.180 4.340 0.013 0.000 0.179 116 R C -0.450 175.852 176.300 0.003 0.000 0.664 116 R CA 1.081 57.182 56.100 0.001 0.000 0.918 116 R CB -0.409 29.885 30.300 -0.010 0.000 1.034 116 R HN 0.681 nan 8.270 nan 0.000 0.320 117 E N 3.247 123.450 120.200 0.004 0.000 2.222 117 E HA 0.210 4.568 4.350 0.013 0.000 0.267 117 E C -0.961 175.609 176.600 -0.050 0.000 0.884 117 E CA -1.193 55.212 56.400 0.007 0.000 0.764 117 E CB 1.866 31.645 29.700 0.132 0.000 1.169 117 E HN 0.262 nan 8.360 nan 0.000 0.413 118 K N 3.831 124.146 120.400 -0.141 0.000 2.404 118 K HA 0.322 4.650 4.320 0.013 0.000 0.257 118 K C -1.553 174.983 176.600 -0.107 0.000 1.026 118 K CA -0.293 55.919 56.287 -0.126 0.000 0.951 118 K CB 0.382 32.806 32.500 -0.128 0.000 1.203 118 K HN 0.414 nan 8.250 nan 0.000 0.446 119 L N 4.907 126.127 121.223 -0.004 0.000 2.325 119 L HA 0.581 4.929 4.340 0.013 0.000 0.281 119 L C -0.983 175.922 176.870 0.058 0.000 1.004 119 L CA -0.328 54.563 54.840 0.086 0.000 0.823 119 L CB 1.846 43.827 42.059 -0.129 0.000 1.236 119 L HN 0.944 nan 8.230 nan 0.000 0.415 120 T N 2.359 117.008 114.554 0.159 0.000 2.893 120 T HA 0.612 4.969 4.350 0.013 0.000 0.291 120 T C -0.671 174.176 174.700 0.246 0.000 1.028 120 T CA -0.648 61.545 62.100 0.156 0.000 0.995 120 T CB 2.424 71.349 68.868 0.095 0.000 1.051 120 T HN 0.522 nan 8.240 nan 0.000 0.470 121 I N 1.827 122.519 120.570 0.204 0.000 2.509 121 I HA 0.685 4.863 4.170 0.013 0.000 0.293 121 I C -0.953 175.210 176.117 0.077 0.000 1.020 121 I CA -0.591 60.798 61.300 0.148 0.000 1.088 121 I CB 1.514 39.636 38.000 0.204 0.000 1.267 121 I HN 1.077 nan 8.210 nan 0.000 0.430 122 E N 5.575 125.800 120.200 0.042 0.000 2.407 122 E HA 0.279 4.637 4.350 0.013 0.000 0.279 122 E C -1.857 174.754 176.600 0.019 0.000 1.012 122 E CA -0.995 55.425 56.400 0.033 0.000 0.800 122 E CB 1.141 30.862 29.700 0.035 0.000 1.276 122 E HN 0.571 nan 8.360 nan 0.000 0.452 123 Q N 1.517 121.328 119.800 0.018 0.000 2.244 123 Q HA 0.102 4.449 4.340 0.013 0.000 0.278 123 Q C 0.541 176.549 176.000 0.013 0.000 1.093 123 Q CA 0.307 56.118 55.803 0.013 0.000 0.916 123 Q CB 0.877 29.623 28.738 0.013 0.000 1.159 123 Q HN 0.594 nan 8.270 nan 0.000 0.384 124 S N 1.391 117.097 115.700 0.011 0.000 2.359 124 S HA -0.108 4.370 4.470 0.013 0.000 0.223 124 S C 0.874 175.481 174.600 0.013 0.000 1.039 124 S CA 0.780 58.988 58.200 0.014 0.000 1.042 124 S CB 0.155 63.363 63.200 0.013 0.000 0.915 124 S HN 0.441 nan 8.310 nan 0.000 0.439 125 V N 2.682 122.602 119.914 0.011 0.000 2.370 125 V HA 0.318 4.446 4.120 0.013 0.000 0.279 125 V C -0.133 175.967 176.094 0.010 0.000 1.029 125 V CA -0.875 61.431 62.300 0.010 0.000 0.870 125 V CB 1.443 33.271 31.823 0.009 0.000 0.984 125 V HN 0.115 nan 8.190 nan 0.000 0.451 126 K N 3.407 123.813 120.400 0.010 0.000 2.472 126 K HA 0.381 4.709 4.320 0.013 0.000 0.280 126 K C 0.993 177.599 176.600 0.009 0.000 1.028 126 K CA 1.232 57.525 56.287 0.010 0.000 1.045 126 K CB 0.003 32.509 32.500 0.009 0.000 0.902 126 K HN 1.108 nan 8.250 nan 0.000 0.478 127 G N 2.737 111.542 108.800 0.009 0.000 2.333 127 G HA2 -0.294 3.674 3.960 0.013 0.000 0.296 127 G HA3 -0.294 3.674 3.960 0.013 0.000 0.296 127 G C -0.449 174.456 174.900 0.008 0.000 1.059 127 G CA 0.581 45.686 45.100 0.008 0.000 1.050 127 G HN 0.602 nan 8.290 nan 0.000 0.508 128 Q N -0.983 118.822 119.800 0.008 0.000 2.313 128 Q HA 0.690 5.038 4.340 0.013 0.000 0.260 128 Q C 0.854 176.859 176.000 0.008 0.000 0.972 128 Q CA 0.134 55.941 55.803 0.007 0.000 0.886 128 Q CB 1.124 29.866 28.738 0.006 0.000 1.373 128 Q HN 0.889 nan 8.270 nan 0.000 0.416 129 A N 4.725 127.549 122.820 0.008 0.000 1.898 129 A HA 0.154 4.482 4.320 0.013 0.000 0.216 129 A C 0.420 178.009 177.584 0.008 0.000 1.181 129 A CA 0.961 53.004 52.037 0.009 0.000 0.620 129 A CB 0.055 19.060 19.000 0.009 0.000 0.819 129 A HN 0.605 nan 8.150 nan 0.000 0.442 130 L N -0.661 120.564 121.223 0.005 0.000 2.393 130 L HA 0.407 4.755 4.340 0.013 0.000 0.260 130 L C -2.577 174.293 176.870 0.001 0.000 1.002 130 L CA -2.316 52.524 54.840 0.000 0.000 0.818 130 L CB 2.446 44.504 42.059 -0.002 0.000 1.369 130 L HN 0.055 nan 8.230 nan 0.000 0.412 131 P HA 0.332 nan 4.420 nan 0.000 0.278 131 P C -1.323 175.972 177.300 -0.008 0.000 1.266 131 P CA -0.455 62.642 63.100 -0.006 0.000 0.807 131 P CB 1.309 33.009 31.700 0.001 0.000 1.094 132 L N 0.735 121.944 121.223 -0.023 0.000 2.325 132 L HA 0.416 4.764 4.340 0.013 0.000 0.278 132 L C 0.462 177.311 176.870 -0.035 0.000 1.023 132 L CA -0.615 54.207 54.840 -0.029 0.000 0.811 132 L CB 1.806 43.834 42.059 -0.053 0.000 1.249 132 L HN 0.456 nan 8.230 nan 0.000 0.431 133 S N 1.603 117.294 115.700 -0.016 0.000 2.519 133 S HA 0.688 5.166 4.470 0.013 0.000 0.309 133 S C -0.470 174.132 174.600 0.003 0.000 1.100 133 S CA -0.796 57.404 58.200 -0.001 0.000 1.059 133 S CB 1.604 64.820 63.200 0.026 0.000 1.008 133 S HN 0.416 nan 8.310 nan 0.000 0.478 134 V N 0.427 120.337 119.914 -0.007 0.000 2.834 134 V HA 1.002 5.130 4.120 0.013 0.000 0.313 134 V C -0.066 176.117 176.094 0.147 0.000 1.060 134 V CA -0.422 61.906 62.300 0.047 0.000 0.989 134 V CB 1.078 32.833 31.823 -0.114 0.000 1.041 134 V HN 1.317 nan 8.190 nan 0.000 0.459 135 S N 2.090 117.926 115.700 0.226 0.000 2.550 135 S HA 0.738 5.216 4.470 0.013 0.000 0.270 135 S C -1.555 173.228 174.600 0.305 0.000 1.145 135 S CA -0.636 57.700 58.200 0.225 0.000 0.852 135 S CB 1.847 65.134 63.200 0.145 0.000 1.119 135 S HN 1.540 nan 8.310 nan 0.000 0.465 136 Y N 0.907 121.285 120.300 0.130 0.000 2.457 136 Y HA 0.702 5.260 4.550 0.013 0.000 0.343 136 Y C -1.277 174.691 175.900 0.113 0.000 0.994 136 Y CA -0.872 57.297 58.100 0.116 0.000 1.031 136 Y CB 1.845 40.400 38.460 0.157 0.000 1.246 136 Y HN 0.851 nan 8.280 nan 0.000 0.449 137 V N 5.140 124.708 119.914 -0.576 0.000 2.547 137 V HA 0.812 4.940 4.120 0.013 0.000 0.299 137 V C -0.635 175.129 176.094 -0.551 0.000 1.040 137 V CA 0.084 62.166 62.300 -0.364 0.000 0.913 137 V CB 1.652 33.350 31.823 -0.207 0.000 0.992 137 V HN 0.873 nan 8.190 nan 0.000 0.449 138 S N 2.145 117.782 115.700 -0.106 0.000 2.688 138 S HA 0.371 4.849 4.470 0.013 0.000 0.275 138 S C 0.898 175.615 174.600 0.196 0.000 1.175 138 S CA 0.252 58.478 58.200 0.044 0.000 0.818 138 S CB 1.813 65.138 63.200 0.208 0.000 1.157 138 S HN 0.981 nan 8.310 nan 0.000 0.482 139 T N -0.372 114.293 114.554 0.185 0.000 3.023 139 T HA 0.194 4.552 4.350 0.013 0.000 0.266 139 T C 0.708 175.573 174.700 0.276 0.000 1.093 139 T CA 1.164 63.407 62.100 0.237 0.000 1.129 139 T CB -0.725 68.227 68.868 0.139 0.000 0.899 139 T HN 0.854 nan 8.240 nan 0.000 0.491 140 T N -1.456 113.118 114.554 0.033 0.000 2.886 140 T HA 0.794 5.152 4.350 0.013 0.000 0.292 140 T C 1.281 175.620 174.700 -0.601 0.000 1.012 140 T CA -0.452 61.411 62.100 -0.396 0.000 0.982 140 T CB 1.839 70.575 68.868 -0.220 0.000 1.018 140 T HN 0.048 nan 8.240 nan 0.000 0.451 141 A N 1.779 123.837 122.820 -1.271 0.000 1.927 141 A HA -0.181 4.147 4.320 0.013 0.000 0.220 141 A C 2.031 179.450 177.584 -0.275 0.000 1.185 141 A CA 2.105 53.731 52.037 -0.685 0.000 0.639 141 A CB -0.865 17.637 19.000 -0.831 0.000 0.820 141 A HN 0.876 nan 8.150 nan 0.000 0.451 142 E N -0.682 119.357 120.200 -0.268 0.000 2.072 142 E HA 0.032 4.390 4.350 0.013 0.000 0.190 142 E C 2.205 178.764 176.600 -0.068 0.000 0.982 142 E CA 1.068 57.387 56.400 -0.135 0.000 0.803 142 E CB -0.707 28.917 29.700 -0.126 0.000 0.755 142 E HN 0.534 nan 8.360 nan 0.000 0.453 143 G N 0.643 109.403 108.800 -0.067 0.000 2.422 143 G HA2 -0.247 3.721 3.960 0.013 0.000 0.218 143 G HA3 -0.247 3.721 3.960 0.013 0.000 0.218 143 G C 1.663 176.628 174.900 0.108 0.000 1.146 143 G CA 0.991 46.100 45.100 0.014 0.000 0.769 143 G HN 0.384 nan 8.290 nan 0.000 0.547 144 A N 0.294 123.200 122.820 0.143 0.000 1.858 144 A HA -0.132 4.195 4.320 0.013 0.000 0.216 144 A C 2.292 180.027 177.584 0.252 0.000 1.190 144 A CA 2.090 54.305 52.037 0.298 0.000 0.617 144 A CB -0.616 18.530 19.000 0.243 0.000 0.827 144 A HN 0.448 nan 8.150 nan 0.000 0.443 145 Q N -0.700 119.176 119.800 0.126 0.000 2.084 145 Q HA -0.219 4.129 4.340 0.013 0.000 0.202 145 Q C 2.397 178.433 176.000 0.059 0.000 0.978 145 Q CA 1.687 57.541 55.803 0.086 0.000 0.844 145 Q CB -0.165 28.593 28.738 0.033 0.000 0.898 145 Q HN 0.675 nan 8.270 nan 0.000 0.426 146 R N -0.253 120.266 120.500 0.031 0.000 2.075 146 R HA -0.205 4.142 4.340 0.013 0.000 0.230 146 R C 2.570 178.848 176.300 -0.038 0.000 1.140 146 R CA 2.112 58.209 56.100 -0.004 0.000 0.928 146 R CB -0.394 29.896 30.300 -0.018 0.000 0.834 146 R HN 0.216 nan 8.270 nan 0.000 0.429 147 R N 1.085 121.545 120.500 -0.066 0.000 2.105 147 R HA -0.131 4.216 4.340 0.013 0.000 0.239 147 R C 2.182 178.322 176.300 -0.267 0.000 1.135 147 R CA 1.694 57.648 56.100 -0.243 0.000 0.967 147 R CB -1.575 28.572 30.300 -0.255 0.000 0.861 147 R HN 0.375 nan 8.270 nan 0.000 0.442 148 L N 0.269 121.426 121.223 -0.109 0.000 1.955 148 L HA 0.030 4.378 4.340 0.013 0.000 0.213 148 L C 2.828 179.775 176.870 0.128 0.000 1.072 148 L CA 2.568 57.444 54.840 0.059 0.000 0.755 148 L CB -1.144 41.035 42.059 0.200 0.000 0.888 148 L HN 0.413 nan 8.230 nan 0.000 0.432 149 A N -1.004 121.886 122.820 0.117 0.000 1.997 149 A HA -0.281 4.047 4.320 0.013 0.000 0.221 149 A C 2.131 179.792 177.584 0.128 0.000 1.172 149 A CA 2.151 54.285 52.037 0.162 0.000 0.645 149 A CB -0.734 18.335 19.000 0.116 0.000 0.813 149 A HN 0.721 nan 8.150 nan 0.000 0.454 150 E N -1.711 118.497 120.200 0.012 0.000 2.046 150 E HA -0.143 4.215 4.350 0.013 0.000 0.190 150 E C 1.820 178.395 176.600 -0.042 0.000 0.982 150 E CA 1.161 57.523 56.400 -0.063 0.000 0.800 150 E CB -0.284 29.287 29.700 -0.216 0.000 0.756 150 E HN 0.836 nan 8.360 nan 0.000 0.449 151 Y N 0.852 121.116 120.300 -0.059 0.000 2.224 151 Y HA -0.196 4.362 4.550 0.013 0.000 0.289 151 Y C 2.269 178.199 175.900 0.050 0.000 1.146 151 Y CA 0.592 58.641 58.100 -0.086 0.000 1.182 151 Y CB 0.022 38.355 38.460 -0.211 0.000 0.983 151 Y HN 0.032 nan 8.280 nan 0.000 0.524 152 I N -0.240 120.540 120.570 0.349 0.000 2.226 152 I HA -0.338 3.840 4.170 0.013 0.000 0.245 152 I C 2.542 178.820 176.117 0.269 0.000 1.100 152 I CA 1.438 62.965 61.300 0.380 0.000 1.374 152 I CB -0.301 37.813 38.000 0.190 0.000 1.057 152 I HN 0.341 nan 8.210 nan 0.000 0.413 153 Q N 0.407 120.335 119.800 0.215 0.000 2.137 153 Q HA -0.234 4.113 4.340 0.013 0.000 0.198 153 Q C 2.234 178.323 176.000 0.149 0.000 0.960 153 Q CA 1.156 57.084 55.803 0.208 0.000 0.847 153 Q CB 0.029 28.867 28.738 0.166 0.000 0.915 153 Q HN 0.479 nan 8.270 nan 0.000 0.448 154 Q N -0.077 119.783 119.800 0.100 0.000 2.014 154 Q HA -0.192 4.156 4.340 0.013 0.000 0.207 154 Q C 2.061 178.085 176.000 0.040 0.000 0.993 154 Q CA 2.185 58.017 55.803 0.050 0.000 0.850 154 Q CB -0.073 28.688 28.738 0.039 0.000 0.916 154 Q HN 0.309 nan 8.270 nan 0.000 0.417 155 V N 1.337 121.270 119.914 0.032 0.000 2.255 155 V HA -0.287 3.841 4.120 0.013 0.000 0.247 155 V C 2.122 178.230 176.094 0.024 0.000 1.051 155 V CA 2.263 64.515 62.300 -0.080 0.000 1.018 155 V CB -0.895 30.756 31.823 -0.287 0.000 0.641 155 V HN 0.551 nan 8.190 nan 0.000 0.445 156 D N 0.124 120.684 120.400 0.266 0.000 2.127 156 D HA -0.253 4.395 4.640 0.013 0.000 0.190 156 D C 2.133 178.496 176.300 0.105 0.000 1.000 156 D CA 2.145 56.362 54.000 0.363 0.000 0.839 156 D CB -0.193 40.890 40.800 0.472 0.000 0.955 156 D HN 0.562 nan 8.370 nan 0.000 0.446 157 E N -0.254 119.980 120.200 0.057 0.000 2.153 157 E HA -0.195 4.163 4.350 0.013 0.000 0.194 157 E C 2.068 178.650 176.600 -0.029 0.000 0.988 157 E CA 0.793 57.185 56.400 -0.013 0.000 0.811 157 E CB -0.090 29.613 29.700 0.006 0.000 0.746 157 E HN 0.480 nan 8.360 nan 0.000 0.466 158 E N 0.335 120.522 120.200 -0.021 0.000 2.152 158 E HA -0.123 4.235 4.350 0.013 0.000 0.192 158 E C 2.012 178.580 176.600 -0.054 0.000 0.983 158 E CA 0.602 56.979 56.400 -0.037 0.000 0.818 158 E CB 0.373 30.046 29.700 -0.044 0.000 0.758 158 E HN 0.073 nan 8.360 nan 0.000 0.467 159 V N 0.898 120.775 119.914 -0.062 0.000 2.379 159 V HA -0.141 3.987 4.120 0.013 0.000 0.243 159 V C 2.406 178.417 176.094 -0.138 0.000 1.035 159 V CA 1.439 63.683 62.300 -0.093 0.000 1.035 159 V CB -0.502 31.275 31.823 -0.076 0.000 0.673 159 V HN 0.325 nan 8.190 nan 0.000 0.457 160 A N 0.186 122.919 122.820 -0.146 0.000 1.869 160 A HA -0.309 4.018 4.320 0.013 0.000 0.218 160 A C 2.433 179.951 177.584 -0.111 0.000 1.203 160 A CA 2.728 54.654 52.037 -0.186 0.000 0.638 160 A CB -0.774 18.115 19.000 -0.186 0.000 0.831 160 A HN 0.352 nan 8.150 nan 0.000 0.450 161 K N -0.571 119.787 120.400 -0.070 0.000 2.360 161 K HA -0.094 4.234 4.320 0.013 0.000 0.201 161 K C 1.918 178.505 176.600 -0.022 0.000 1.046 161 K CA 1.696 57.963 56.287 -0.034 0.000 0.945 161 K CB -0.391 32.094 32.500 -0.025 0.000 0.750 161 K HN 0.783 nan 8.250 nan 0.000 0.464 162 E N -0.709 119.467 120.200 -0.039 0.000 2.190 162 E HA 0.095 4.453 4.350 0.013 0.000 0.191 162 E C 1.909 178.506 176.600 -0.005 0.000 0.978 162 E CA 0.546 56.932 56.400 -0.022 0.000 0.839 162 E CB 0.053 29.732 29.700 -0.036 0.000 0.787 162 E HN 0.355 nan 8.360 nan 0.000 0.473 163 L N 0.607 121.806 121.223 -0.039 0.000 2.179 163 L HA -0.072 4.276 4.340 0.013 0.000 0.208 163 L C 2.782 179.741 176.870 0.148 0.000 1.096 163 L CA 1.365 56.211 54.840 0.009 0.000 0.779 163 L CB -0.468 41.458 42.059 -0.222 0.000 0.922 163 L HN 0.229 nan 8.230 nan 0.000 0.443 164 E N 0.119 120.374 120.200 0.091 0.000 2.001 164 E HA -0.192 4.165 4.350 0.013 0.000 0.195 164 E C 2.173 178.829 176.600 0.094 0.000 1.002 164 E CA 1.880 58.351 56.400 0.117 0.000 0.819 164 E CB -1.226 28.511 29.700 0.062 0.000 0.769 164 E HN 0.169 nan 8.360 nan 0.000 0.454 165 V N 2.046 121.994 119.914 0.056 0.000 2.428 165 V HA -0.335 3.793 4.120 0.013 0.000 0.255 165 V C 2.170 178.299 176.094 0.058 0.000 1.080 165 V CA 2.465 64.792 62.300 0.044 0.000 1.083 165 V CB -0.728 31.111 31.823 0.026 0.000 0.665 165 V HN 0.522 nan 8.190 nan 0.000 0.461 166 D N -0.804 119.645 120.400 0.082 0.000 2.144 166 D HA -0.091 4.557 4.640 0.013 0.000 0.200 166 D C 2.006 178.368 176.300 0.104 0.000 0.978 166 D CA 0.864 54.924 54.000 0.099 0.000 0.833 166 D CB -0.098 40.779 40.800 0.128 0.000 0.961 166 D HN 0.344 nan 8.370 nan 0.000 0.470 167 L N 0.284 121.573 121.223 0.111 0.000 2.095 167 L HA -0.106 4.242 4.340 0.013 0.000 0.204 167 L C 2.391 179.274 176.870 0.020 0.000 1.080 167 L CA 1.363 56.227 54.840 0.039 0.000 0.759 167 L CB -0.213 41.837 42.059 -0.015 0.000 0.914 167 L HN 0.019 nan 8.230 nan 0.000 0.439 168 K N -0.879 119.541 120.400 0.033 0.000 2.504 168 K HA -0.170 4.158 4.320 0.013 0.000 0.195 168 K C 1.407 178.017 176.600 0.017 0.000 1.036 168 K CA 1.543 57.841 56.287 0.018 0.000 0.984 168 K CB -0.719 31.794 32.500 0.022 0.000 0.788 168 K HN 0.344 nan 8.250 nan 0.000 0.488 169 D N 0.939 121.357 120.400 0.029 0.000 2.097 169 D HA -0.098 4.550 4.640 0.013 0.000 0.197 169 D C 1.412 177.725 176.300 0.021 0.000 0.984 169 D CA 1.241 55.258 54.000 0.028 0.000 0.826 169 D CB 0.043 40.867 40.800 0.041 0.000 0.973 169 D HN 0.464 nan 8.370 nan 0.000 0.460 170 N N -0.195 118.521 118.700 0.026 0.000 2.409 170 N HA -0.011 4.737 4.740 0.013 0.000 0.179 170 N C 1.625 177.115 175.510 -0.034 0.000 1.032 170 N CA 0.149 53.205 53.050 0.011 0.000 0.898 170 N CB -0.004 38.516 38.487 0.055 0.000 0.971 170 N HN 0.169 nan 8.380 nan 0.000 0.441 171 I N 0.673 121.223 120.570 -0.034 0.000 2.179 171 I HA -0.206 3.972 4.170 0.013 0.000 0.242 171 I C 2.027 178.122 176.117 -0.037 0.000 1.088 171 I CA 1.291 62.564 61.300 -0.046 0.000 1.357 171 I CB -0.567 37.411 38.000 -0.036 0.000 1.051 171 I HN 0.080 nan 8.210 nan 0.000 0.409 172 T N 0.804 115.345 114.554 -0.021 0.000 2.737 172 T HA -0.110 4.247 4.350 0.013 0.000 0.265 172 T C 1.954 176.643 174.700 -0.018 0.000 1.038 172 T CA 1.013 63.103 62.100 -0.016 0.000 1.144 172 T CB -0.278 68.586 68.868 -0.006 0.000 0.866 172 T HN 0.186 nan 8.240 nan 0.000 0.434 173 L N 0.892 122.107 121.223 -0.014 0.000 2.093 173 L HA -0.066 4.281 4.340 0.013 0.000 0.208 173 L C 2.183 179.037 176.870 -0.028 0.000 1.085 173 L CA 1.849 56.683 54.840 -0.011 0.000 0.755 173 L CB -0.691 41.373 42.059 0.009 0.000 0.904 173 L HN 0.219 nan 8.230 nan 0.000 0.435 174 Q N -0.772 118.996 119.800 -0.053 0.000 2.311 174 Q HA -0.055 4.292 4.340 0.013 0.000 0.203 174 Q C 1.875 177.834 176.000 -0.067 0.000 0.954 174 Q CA 1.284 57.041 55.803 -0.077 0.000 0.885 174 Q CB -0.283 28.375 28.738 -0.135 0.000 0.963 174 Q HN 0.382 nan 8.270 nan 0.000 0.471 175 T N -0.259 114.262 114.554 -0.056 0.000 3.163 175 T HA -0.025 4.332 4.350 0.013 0.000 0.260 175 T C 1.693 176.370 174.700 -0.038 0.000 1.156 175 T CA 1.361 63.432 62.100 -0.049 0.000 1.072 175 T CB 0.026 68.869 68.868 -0.043 0.000 0.937 175 T HN 0.418 nan 8.240 nan 0.000 0.528 176 K N 0.928 121.309 120.400 -0.033 0.000 2.240 176 K HA 0.142 4.469 4.320 0.013 0.000 0.202 176 K C 2.265 178.850 176.600 -0.026 0.000 1.053 176 K CA 0.829 57.101 56.287 -0.025 0.000 0.973 176 K CB -1.146 31.344 32.500 -0.016 0.000 0.924 176 K HN 0.322 nan 8.250 nan 0.000 0.477 177 T N 1.714 116.251 114.554 -0.029 0.000 3.051 177 T HA 0.094 4.452 4.350 0.013 0.000 0.269 177 T C 1.610 176.287 174.700 -0.038 0.000 1.127 177 T CA 0.955 63.039 62.100 -0.027 0.000 1.107 177 T CB -0.167 68.687 68.868 -0.023 0.000 0.898 177 T HN 0.286 nan 8.240 nan 0.000 0.517 178 L N 0.139 121.331 121.223 -0.051 0.000 2.556 178 L HA 0.133 4.481 4.340 0.013 0.000 0.226 178 L C 2.444 179.275 176.870 -0.065 0.000 1.089 178 L CA 0.183 54.983 54.840 -0.067 0.000 0.864 178 L CB -0.128 41.878 42.059 -0.088 0.000 1.067 178 L HN 0.076 nan 8.230 nan 0.000 0.477 179 Q N 0.135 119.906 119.800 -0.048 0.000 2.269 179 Q HA -0.070 4.277 4.340 0.013 0.000 0.201 179 Q C 2.013 178.000 176.000 -0.022 0.000 0.946 179 Q CA 1.383 57.163 55.803 -0.038 0.000 0.877 179 Q CB -0.368 28.352 28.738 -0.030 0.000 0.963 179 Q HN 0.608 nan 8.270 nan 0.000 0.472 180 E N 0.905 121.093 120.200 -0.020 0.000 2.516 180 E HA 0.155 4.513 4.350 0.013 0.000 0.199 180 E C 1.614 178.211 176.600 -0.005 0.000 1.069 180 E CA 1.094 57.487 56.400 -0.010 0.000 0.876 180 E CB -0.483 29.212 29.700 -0.010 0.000 0.843 180 E HN 0.553 nan 8.360 nan 0.000 0.530 181 S N -1.822 113.872 115.700 -0.009 0.000 2.631 181 S HA 0.560 5.038 4.470 0.013 0.000 0.246 181 S C 2.073 176.692 174.600 0.031 0.000 1.068 181 S CA 0.891 59.093 58.200 0.003 0.000 0.995 181 S CB -0.166 63.024 63.200 -0.017 0.000 0.944 181 S HN 0.956 nan 8.310 nan 0.000 0.529 182 L N 0.890 122.114 121.223 0.001 0.000 2.208 182 L HA 0.702 5.050 4.340 0.013 0.000 0.196 182 L C 2.503 179.455 176.870 0.136 0.000 1.130 182 L CA 1.741 56.607 54.840 0.044 0.000 0.791 182 L CB -1.826 40.148 42.059 -0.141 0.000 0.969 182 L HN 0.540 nan 8.230 nan 0.000 0.468 183 E N -0.343 119.884 120.200 0.044 0.000 2.331 183 E HA -0.166 4.192 4.350 0.013 0.000 0.199 183 E C 2.004 178.607 176.600 0.005 0.000 1.008 183 E CA 1.836 58.248 56.400 0.021 0.000 0.843 183 E CB -1.517 28.182 29.700 -0.002 0.000 0.761 183 E HN 0.778 nan 8.360 nan 0.000 0.507 184 T N -0.579 113.982 114.554 0.012 0.000 2.814 184 T HA 0.070 4.428 4.350 0.013 0.000 0.254 184 T C 2.596 177.292 174.700 -0.007 0.000 1.037 184 T CA 1.638 63.738 62.100 0.001 0.000 1.143 184 T CB -0.290 68.581 68.868 0.005 0.000 0.866 184 T HN 0.663 nan 8.240 nan 0.000 0.431 185 Q N 1.316 121.126 119.800 0.016 0.000 2.364 185 Q HA -0.064 4.283 4.340 0.013 0.000 0.207 185 Q C 1.841 177.746 176.000 -0.160 0.000 0.970 185 Q CA 1.525 57.310 55.803 -0.030 0.000 0.888 185 Q CB -0.753 28.013 28.738 0.047 0.000 0.951 185 Q HN 0.725 nan 8.270 nan 0.000 0.469 186 E N -0.299 119.822 120.200 -0.131 0.000 2.015 186 E HA -0.097 4.261 4.350 0.013 0.000 0.191 186 E C 2.044 178.537 176.600 -0.177 0.000 0.991 186 E CA 1.413 57.686 56.400 -0.212 0.000 0.802 186 E CB 0.102 29.738 29.700 -0.107 0.000 0.759 186 E HN 0.481 nan 8.360 nan 0.000 0.447 187 V N 0.712 120.566 119.914 -0.100 0.000 2.591 187 V HA -0.118 4.009 4.120 0.013 0.000 0.249 187 V C 2.163 178.221 176.094 -0.061 0.000 1.053 187 V CA 0.764 63.020 62.300 -0.074 0.000 1.068 187 V CB 0.086 31.881 31.823 -0.047 0.000 0.689 187 V HN 0.105 nan 8.190 nan 0.000 0.462 188 V N 0.529 120.408 119.914 -0.057 0.000 3.078 188 V HA -0.134 3.994 4.120 0.013 0.000 0.265 188 V C 2.523 178.595 176.094 -0.037 0.000 1.122 188 V CA 1.455 63.733 62.300 -0.038 0.000 1.141 188 V CB -0.329 31.481 31.823 -0.022 0.000 0.735 188 V HN 0.543 nan 8.190 nan 0.000 0.498 189 A N -0.600 122.175 122.820 -0.075 0.000 1.873 189 A HA -0.236 4.092 4.320 0.013 0.000 0.215 189 A C 2.032 179.626 177.584 0.016 0.000 1.186 189 A CA 1.442 53.455 52.037 -0.042 0.000 0.616 189 A CB -0.353 18.536 19.000 -0.186 0.000 0.823 189 A HN 0.606 nan 8.150 nan 0.000 0.442 190 Q N -0.844 118.944 119.800 -0.020 0.000 2.500 190 Q HA -0.042 4.305 4.340 0.013 0.000 0.213 190 Q C 1.793 177.801 176.000 0.012 0.000 0.974 190 Q CA 1.138 56.945 55.803 0.007 0.000 0.918 190 Q CB -0.315 28.412 28.738 -0.019 0.000 0.980 190 Q HN 0.856 nan 8.270 nan 0.000 0.505 191 E N 0.887 121.091 120.200 0.007 0.000 2.442 191 E HA -0.096 4.262 4.350 0.013 0.000 0.195 191 E C 1.605 178.214 176.600 0.015 0.000 1.030 191 E CA 0.686 57.090 56.400 0.007 0.000 0.869 191 E CB 0.008 29.708 29.700 0.001 0.000 0.857 191 E HN 0.214 nan 8.360 nan 0.000 0.505 192 Q N -0.008 119.808 119.800 0.027 0.000 2.373 192 Q HA 0.136 4.484 4.340 0.013 0.000 0.210 192 Q C 2.257 178.278 176.000 0.034 0.000 0.913 192 Q CA 1.937 57.759 55.803 0.031 0.000 0.911 192 Q CB -0.014 28.748 28.738 0.041 0.000 1.040 192 Q HN 0.444 nan 8.270 nan 0.000 0.521 193 K N 0.291 120.720 120.400 0.048 0.000 2.209 193 K HA -0.096 4.231 4.320 0.013 0.000 0.204 193 K C 1.170 177.786 176.600 0.026 0.000 1.048 193 K CA 1.883 58.199 56.287 0.048 0.000 0.940 193 K CB -0.466 32.074 32.500 0.068 0.000 0.729 193 K HN 0.533 nan 8.250 nan 0.000 0.451 194 D N -1.649 118.763 120.400 0.020 0.000 3.094 194 D HA 0.218 4.866 4.640 0.013 0.000 0.267 194 D C 0.880 177.185 176.300 0.009 0.000 1.542 194 D CA -0.139 53.868 54.000 0.012 0.000 1.157 194 D CB -0.045 40.761 40.800 0.010 0.000 1.098 194 D HN 0.275 nan 8.370 nan 0.000 0.340 251 S N 3.209 118.979 115.700 0.117 0.000 2.579 251 S HA 0.222 4.700 4.470 0.013 0.000 0.275 251 S C -1.014 173.747 174.600 0.268 0.000 1.345 251 S CA -0.710 57.590 58.200 0.167 0.000 1.031 251 S CB 0.871 64.141 63.200 0.117 0.000 0.892 251 S HN -0.001 nan 8.310 nan 0.000 0.529 252 P HA 0.071 nan 4.420 nan 0.000 0.220 252 P C 1.023 178.453 177.300 0.216 0.000 1.152 252 P CA 0.974 64.216 63.100 0.236 0.000 0.812 252 P CB -0.182 31.603 31.700 0.142 0.000 0.792 253 A N -0.755 122.160 122.820 0.158 0.000 2.015 253 A HA -0.193 4.135 4.320 0.013 0.000 0.219 253 A C 2.251 179.900 177.584 0.108 0.000 1.163 253 A CA 1.016 53.120 52.037 0.112 0.000 0.646 253 A CB -1.755 17.295 19.000 0.083 0.000 0.806 253 A HN 0.174 nan 8.150 nan 0.000 0.448 254 Y N -0.999 119.297 120.300 -0.007 0.000 2.224 254 Y HA -0.246 4.314 4.550 0.017 0.000 0.289 254 Y C 1.943 177.733 175.900 -0.183 0.000 1.146 254 Y CA 1.936 59.961 58.100 -0.125 0.000 1.182 254 Y CB -0.345 37.986 38.460 -0.214 0.000 0.983 254 Y HN 0.386 nan 8.280 nan 0.000 0.524 255 Y N 0.197 120.517 120.300 0.033 0.000 2.395 255 Y HA -0.184 4.372 4.550 0.010 0.000 0.293 255 Y C 2.780 178.626 175.900 -0.090 0.000 1.123 255 Y CA 1.467 59.533 58.100 -0.056 0.000 1.227 255 Y CB -0.376 38.122 38.460 0.063 0.000 1.012 255 Y HN 0.229 nan 8.280 nan 0.000 0.552 256 Q N 0.148 119.992 119.800 0.074 0.000 1.993 256 Q HA -0.199 4.148 4.340 0.013 0.000 0.202 256 Q C 1.850 177.818 176.000 -0.054 0.000 0.984 256 Q CA 2.387 58.202 55.803 0.020 0.000 0.837 256 Q CB -0.316 28.439 28.738 0.029 0.000 0.902 256 Q HN 0.356 nan 8.270 nan 0.000 0.423 257 T N 1.157 115.646 114.554 -0.108 0.000 2.737 257 T HA -0.203 4.155 4.350 0.013 0.000 0.269 257 T C 1.695 176.267 174.700 -0.212 0.000 1.040 257 T CA 1.861 63.864 62.100 -0.161 0.000 1.142 257 T CB -0.209 68.546 68.868 -0.189 0.000 0.861 257 T HN 0.201 nan 8.240 nan 0.000 0.456 258 K N 1.182 121.405 120.400 -0.295 0.000 2.001 258 K HA -0.081 4.247 4.320 0.013 0.000 0.208 258 K C 2.403 178.934 176.600 -0.115 0.000 1.048 258 K CA 1.483 57.614 56.287 -0.260 0.000 0.932 258 K CB -0.509 31.788 32.500 -0.338 0.000 0.715 258 K HN 0.191 nan 8.250 nan 0.000 0.437 259 Q N 0.158 119.922 119.800 -0.059 0.000 2.050 259 Q HA -0.140 4.208 4.340 0.013 0.000 0.202 259 Q C 1.873 177.847 176.000 -0.043 0.000 0.980 259 Q CA 2.864 58.652 55.803 -0.026 0.000 0.840 259 Q CB -0.842 27.899 28.738 0.004 0.000 0.898 259 Q HN 0.558 nan 8.270 nan 0.000 0.424 260 T N -1.195 113.325 114.554 -0.057 0.000 2.746 260 T HA -0.174 4.184 4.350 0.013 0.000 0.267 260 T C 1.748 176.401 174.700 -0.079 0.000 1.039 260 T CA 1.265 63.325 62.100 -0.066 0.000 1.142 260 T CB -0.547 68.277 68.868 -0.073 0.000 0.866 260 T HN 0.290 nan 8.240 nan 0.000 0.444 261 L N 0.770 121.940 121.223 -0.089 0.000 2.131 261 L HA 0.164 4.511 4.340 0.013 0.000 0.210 261 L C 2.368 179.198 176.870 -0.068 0.000 1.092 261 L CA 1.396 56.184 54.840 -0.087 0.000 0.759 261 L CB -0.591 41.407 42.059 -0.100 0.000 0.903 261 L HN 0.330 nan 8.230 nan 0.000 0.435 262 L N -1.054 120.134 121.223 -0.058 0.000 2.027 262 L HA -0.181 4.167 4.340 0.013 0.000 0.206 262 L C 2.259 179.106 176.870 -0.038 0.000 1.074 262 L CA 1.264 56.080 54.840 -0.041 0.000 0.745 262 L CB -1.007 41.035 42.059 -0.029 0.000 0.898 262 L HN 0.250 nan 8.230 nan 0.000 0.433 263 D N 0.558 120.933 120.400 -0.041 0.000 2.117 263 D HA -0.161 4.487 4.640 0.013 0.000 0.197 263 D C 2.308 178.579 176.300 -0.048 0.000 0.987 263 D CA 1.313 55.289 54.000 -0.040 0.000 0.829 263 D CB -0.088 40.687 40.800 -0.042 0.000 0.961 263 D HN 0.320 nan 8.370 nan 0.000 0.460 264 I N 0.847 121.379 120.570 -0.062 0.000 2.208 264 I HA -0.268 3.910 4.170 0.013 0.000 0.245 264 I C 2.080 178.164 176.117 -0.054 0.000 1.097 264 I CA 1.310 62.568 61.300 -0.071 0.000 1.363 264 I CB -0.066 37.880 38.000 -0.089 0.000 1.051 264 I HN -0.078 nan 8.210 nan 0.000 0.413 265 K N 0.321 120.694 120.400 -0.045 0.000 2.432 265 K HA -0.006 4.321 4.320 0.013 0.000 0.196 265 K C 1.413 177.997 176.600 -0.026 0.000 1.038 265 K CA 0.419 56.685 56.287 -0.034 0.000 0.986 265 K CB -0.042 32.439 32.500 -0.032 0.000 0.782 265 K HN 0.306 nan 8.250 nan 0.000 0.485 266 N N 0.881 119.565 118.700 -0.026 0.000 2.416 266 N HA -0.012 4.736 4.740 0.013 0.000 0.177 266 N C 0.230 175.730 175.510 -0.016 0.000 1.036 266 N CA 0.404 53.443 53.050 -0.019 0.000 0.901 266 N CB 0.062 38.539 38.487 -0.018 0.000 0.976 266 N HN 0.129 nan 8.380 nan 0.000 0.444 267 L N 2.145 123.354 121.223 -0.023 0.000 2.654 267 L HA 0.015 4.362 4.340 0.013 0.000 0.271 267 L C 0.969 177.834 176.870 -0.010 0.000 1.169 267 L CA 0.063 54.891 54.840 -0.021 0.000 0.947 267 L CB -0.541 41.496 42.059 -0.036 0.000 1.232 267 L HN 0.108 nan 8.230 nan 0.000 0.486 268 K N 4.356 124.757 120.400 0.000 0.000 2.244 268 K HA 0.512 4.840 4.320 0.013 0.000 0.263 268 K C -0.230 176.384 176.600 0.023 0.000 1.103 268 K CA -0.443 55.851 56.287 0.011 0.000 0.966 268 K CB 0.675 33.182 32.500 0.013 0.000 1.429 268 K HN 0.530 nan 8.250 nan 0.000 0.434 269 V N 0.016 119.944 119.914 0.024 0.000 2.313 269 V HA 0.400 4.527 4.120 0.013 0.000 0.262 269 V C 0.215 176.338 176.094 0.048 0.000 1.011 269 V CA -0.319 62.007 62.300 0.043 0.000 0.858 269 V CB -0.321 31.523 31.823 0.036 0.000 1.104 269 V HN 0.671 nan 8.190 nan 0.000 0.456 270 T N 0.469 115.053 114.554 0.050 0.000 2.913 270 T HA 0.601 4.959 4.350 0.013 0.000 0.297 270 T C 1.131 175.866 174.700 0.058 0.000 1.029 270 T CA 0.161 62.289 62.100 0.045 0.000 1.104 270 T CB 1.801 70.693 68.868 0.041 0.000 0.964 270 T HN 1.221 nan 8.240 nan 0.000 0.532 271 A N 1.719 124.567 122.820 0.047 0.000 2.142 271 A HA 0.114 4.442 4.320 0.013 0.000 0.208 271 A C 0.806 178.409 177.584 0.031 0.000 1.344 271 A CA -0.008 52.053 52.037 0.041 0.000 1.045 271 A CB -0.728 18.286 19.000 0.023 0.000 0.784 271 A HN 0.828 nan 8.150 nan 0.000 0.509 272 D N -2.138 118.297 120.400 0.059 0.000 2.513 272 D HA 0.050 4.698 4.640 0.013 0.000 0.222 272 D C 1.171 177.550 176.300 0.133 0.000 1.210 272 D CA 0.355 54.406 54.000 0.085 0.000 0.825 272 D CB -0.004 40.846 40.800 0.082 0.000 1.037 272 D HN 0.219 nan 8.370 nan 0.000 0.506 273 T N 0.548 115.178 114.554 0.126 0.000 2.706 273 T HA 0.022 4.380 4.350 0.013 0.000 0.255 273 T C 1.099 175.921 174.700 0.203 0.000 1.048 273 T CA 0.506 62.707 62.100 0.168 0.000 1.153 273 T CB 0.195 69.178 68.868 0.192 0.000 0.865 273 T HN -0.059 nan 8.240 nan 0.000 0.414 274 V N 3.254 123.252 119.914 0.141 0.000 2.450 274 V HA 0.126 4.254 4.120 0.013 0.000 0.281 274 V C -0.113 175.926 176.094 -0.092 0.000 1.019 274 V CA 0.219 62.549 62.300 0.050 0.000 1.062 274 V CB -0.365 31.401 31.823 -0.096 0.000 0.979 274 V HN 0.493 nan 8.190 nan 0.000 0.477 275 H N 3.733 122.813 119.070 0.016 0.000 2.906 275 H HA 0.274 4.838 4.556 0.013 0.000 0.324 275 H C 0.241 175.563 175.328 -0.011 0.000 0.973 275 H CA -0.348 55.678 56.048 -0.038 0.000 1.321 275 H CB 2.329 32.038 29.762 -0.088 0.000 1.535 275 H HN 0.573 nan 8.280 nan 0.000 0.518 276 V N 2.503 122.438 119.914 0.035 0.000 3.514 276 V HA 0.238 4.366 4.120 0.013 0.000 0.301 276 V C -0.326 175.819 176.094 0.085 0.000 1.346 276 V CA 0.058 62.411 62.300 0.088 0.000 1.156 276 V CB -1.352 30.463 31.823 -0.013 0.000 1.029 276 V HN 0.559 nan 8.190 nan 0.000 0.428 277 Y N -1.061 119.137 120.300 -0.171 0.000 2.702 277 Y HA 0.791 5.349 4.550 0.013 0.000 0.336 277 Y C -0.921 174.807 175.900 -0.286 0.000 1.203 277 Y CA -1.866 56.004 58.100 -0.383 0.000 1.072 277 Y CB 0.955 38.841 38.460 -0.958 0.000 1.327 277 Y HN 0.312 nan 8.280 nan 0.000 0.456 278 R N 1.113 121.419 120.500 -0.323 0.000 2.725 278 R HA 0.603 4.951 4.340 0.013 0.000 0.277 278 R C -2.039 174.212 176.300 -0.080 0.000 0.987 278 R CA -0.875 55.007 56.100 -0.364 0.000 0.901 278 R CB 1.555 31.733 30.300 -0.203 0.000 1.207 278 R HN 0.769 nan 8.270 nan 0.000 0.463 279 Y N 1.093 121.419 120.300 0.045 0.000 2.357 279 Y HA 0.330 4.888 4.550 0.013 0.000 0.340 279 Y C 0.508 176.420 175.900 0.020 0.000 1.260 279 Y CA -0.062 58.091 58.100 0.089 0.000 1.425 279 Y CB 1.296 39.812 38.460 0.093 0.000 1.326 279 Y HN 0.260 nan 8.280 nan 0.000 0.580 283 P HA -0.035 nan 4.420 nan 0.000 0.267 283 P C -0.521 176.786 177.300 0.012 0.000 1.195 283 P CA -0.059 63.057 63.100 0.026 0.000 0.773 283 P CB 0.480 32.217 31.700 0.062 0.000 0.837 284 T N 2.056 116.641 114.554 0.052 0.000 2.929 284 T HA 0.402 4.759 4.350 0.013 0.000 0.284 284 T C -0.611 174.119 174.700 0.049 0.000 1.014 284 T CA -0.671 61.456 62.100 0.044 0.000 1.051 284 T CB 0.223 69.127 68.868 0.061 0.000 1.028 284 T HN 0.209 nan 8.240 nan 0.000 0.485 285 L N 6.726 127.969 121.223 0.033 0.000 2.264 285 L HA 0.495 4.843 4.340 0.013 0.000 0.287 285 L C -2.309 174.594 176.870 0.056 0.000 1.039 285 L CA -1.948 52.906 54.840 0.024 0.000 0.829 285 L CB 1.255 43.311 42.059 -0.006 0.000 1.211 285 L HN 0.473 nan 8.230 nan 0.000 0.427 286 P HA 0.137 nan 4.420 nan 0.000 0.280 286 P C -0.391 177.053 177.300 0.240 0.000 1.300 286 P CA -0.244 62.966 63.100 0.184 0.000 0.785 286 P CB 1.225 33.093 31.700 0.281 0.000 0.874 287 V N 6.227 126.247 119.914 0.177 0.000 2.521 287 V HA 0.179 4.307 4.120 0.013 0.000 0.286 287 V C 0.809 177.042 176.094 0.233 0.000 1.034 287 V CA 0.069 62.480 62.300 0.184 0.000 1.045 287 V CB -0.998 30.888 31.823 0.105 0.000 0.974 287 V HN 0.712 nan 8.190 nan 0.000 0.480 288 R N 2.426 123.110 120.500 0.306 0.000 0.926 288 R HA -0.074 4.274 4.340 0.013 0.000 0.433 288 R C -0.316 175.919 176.300 -0.108 0.000 1.365 288 R CA -0.259 55.895 56.100 0.090 0.000 1.133 288 R CB -0.236 30.074 30.300 0.015 0.000 3.323 288 R HN 0.925 nan 8.270 nan 0.000 0.520 289 R N 1.310 121.485 120.500 -0.541 0.000 2.810 289 R HA 0.437 4.785 4.340 0.013 0.000 0.245 289 R C -0.820 175.239 176.300 -0.401 0.000 1.168 289 R CA -0.707 54.876 56.100 -0.862 0.000 1.096 289 R CB 0.514 29.864 30.300 -1.583 0.000 1.259 289 R HN 0.459 nan 8.270 nan 0.000 0.518 290 D N 0.846 121.039 120.400 -0.344 0.000 2.423 290 D HA -0.023 4.625 4.640 0.013 0.000 0.238 290 D C -0.196 176.002 176.300 -0.169 0.000 1.142 290 D CA 0.314 54.201 54.000 -0.188 0.000 0.884 290 D CB 0.596 41.307 40.800 -0.148 0.000 1.199 290 D HN 0.471 nan 8.370 nan 0.000 0.438 291 S N 1.782 117.416 115.700 -0.110 0.000 2.481 291 S HA 0.202 4.680 4.470 0.013 0.000 0.282 291 S C -1.779 172.771 174.600 -0.084 0.000 1.243 291 S CA -1.256 56.891 58.200 -0.088 0.000 1.078 291 S CB -0.117 63.047 63.200 -0.060 0.000 0.916 291 S HN 0.231 nan 8.310 nan 0.000 0.495 292 P HA 0.000 nan 4.420 nan 0.000 0.216 292 P CA 0.000 63.055 63.100 -0.076 0.000 0.800 292 P CB 0.000 31.652 31.700 -0.080 0.000 0.726