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 1d1g_1_B DATA FIRST_RESID 1 DATA SEQUENCE AKVIFVLAMD VSGKIASSVE SWSSFEDRKN FRKITTEIGN VVMGRITFEE DATA SEQUENCE IGRPLPERLN VVLTRRPKTS NNPSLVFFNG SPADVVKFLE GKGYERVAVI DATA SEQUENCE GGKTVFTEFL REKLVDELFV TVEPYVFGKG IPFFDEFEGY FPLKLLEMRR DATA SEQUENCE LNERGTLFLK YSVE 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.600 177.584 0.027 0.000 1.274 1 A CA 0.000 52.057 52.037 0.033 0.000 0.836 1 A CB 0.000 19.030 19.000 0.050 0.000 0.831 2 K N 0.939 121.349 120.400 0.016 0.000 2.159 2 K HA 0.726 5.043 4.320 -0.005 0.000 0.266 2 K C -0.847 175.745 176.600 -0.014 0.000 0.975 2 K CA -0.695 55.592 56.287 -0.000 0.000 0.865 2 K CB 1.831 34.325 32.500 -0.009 0.000 1.087 2 K HN 0.351 nan 8.250 nan 0.000 0.446 3 V N 4.907 124.814 119.914 -0.011 0.000 2.432 3 V HA 0.240 4.357 4.120 -0.005 0.000 0.271 3 V C 0.103 176.148 176.094 -0.082 0.000 1.046 3 V CA -0.457 61.839 62.300 -0.006 0.000 0.945 3 V CB 0.373 32.254 31.823 0.095 0.000 0.992 3 V HN 0.697 nan 8.190 nan 0.000 0.471 4 I N 5.238 125.747 120.570 -0.102 0.000 2.378 4 I HA 0.420 4.588 4.170 -0.005 0.000 0.291 4 I C -0.714 175.415 176.117 0.020 0.000 0.992 4 I CA -0.425 60.749 61.300 -0.209 0.000 1.154 4 I CB 1.658 39.377 38.000 -0.468 0.000 1.315 4 I HN 0.370 nan 8.210 nan 0.000 0.448 5 F N 5.639 125.463 119.950 -0.209 0.000 2.394 5 F HA 0.432 4.956 4.527 -0.005 0.000 0.340 5 F C 0.210 175.989 175.800 -0.036 0.000 1.105 5 F CA -0.912 57.056 58.000 -0.053 0.000 1.124 5 F CB 1.615 40.586 39.000 -0.048 0.000 1.145 5 F HN -0.029 nan 8.300 nan 0.000 0.505 6 V N 5.998 126.064 119.914 0.254 0.000 2.443 6 V HA 0.604 4.721 4.120 -0.005 0.000 0.293 6 V C -0.529 175.760 176.094 0.324 0.000 1.021 6 V CA -0.670 61.802 62.300 0.287 0.000 0.848 6 V CB 1.594 33.570 31.823 0.255 0.000 0.998 6 V HN 0.624 nan 8.190 nan 0.000 0.424 7 L N 2.639 123.992 121.223 0.218 0.000 2.469 7 L HA 1.129 5.467 4.340 -0.005 0.000 0.256 7 L C -0.642 176.302 176.870 0.122 0.000 1.006 7 L CA -0.874 54.046 54.840 0.133 0.000 0.832 7 L CB 2.305 44.234 42.059 -0.217 0.000 1.421 7 L HN 0.560 nan 8.230 nan 0.000 0.410 8 A N 2.811 125.714 122.820 0.139 0.000 2.355 8 A HA 0.973 5.291 4.320 -0.005 0.000 0.317 8 A C -0.528 177.239 177.584 0.305 0.000 1.094 8 A CA -0.532 51.620 52.037 0.191 0.000 0.764 8 A CB 1.652 20.721 19.000 0.116 0.000 1.230 8 A HN 0.997 nan 8.150 nan 0.000 0.448 9 M N 1.077 120.853 119.600 0.294 0.000 2.622 9 M HA 0.576 5.053 4.480 -0.005 0.000 0.276 9 M C -1.233 175.142 176.300 0.125 0.000 1.265 9 M CA -0.926 54.508 55.300 0.222 0.000 0.850 9 M CB 1.701 34.331 32.600 0.049 0.000 1.720 9 M HN 0.656 nan 8.290 nan 0.000 0.465 10 D N 1.126 121.439 120.400 -0.145 0.000 2.447 10 D HA 0.201 4.839 4.640 -0.005 0.000 0.265 10 D C 0.854 177.055 176.300 -0.166 0.000 1.250 10 D CA -0.526 53.263 54.000 -0.351 0.000 1.046 10 D CB 0.726 40.915 40.800 -1.020 0.000 1.095 10 D HN 0.438 nan 8.370 nan 0.000 0.555 11 V N 0.008 119.817 119.914 -0.175 0.000 2.759 11 V HA -0.185 3.932 4.120 -0.005 0.000 0.256 11 V C 2.313 178.365 176.094 -0.071 0.000 1.080 11 V CA 2.145 64.391 62.300 -0.089 0.000 1.101 11 V CB -0.925 30.849 31.823 -0.083 0.000 0.698 11 V HN 0.733 nan 8.190 nan 0.000 0.477 12 S N -0.154 115.484 115.700 -0.102 0.000 2.593 12 S HA 0.288 4.755 4.470 -0.005 0.000 0.217 12 S C 1.495 176.082 174.600 -0.022 0.000 0.966 12 S CA 0.609 58.777 58.200 -0.053 0.000 0.914 12 S CB 0.433 63.603 63.200 -0.050 0.000 0.776 12 S HN 1.148 nan 8.310 nan 0.000 0.523 13 G N 0.728 109.520 108.800 -0.013 0.000 2.130 13 G HA2 -0.196 3.761 3.960 -0.005 0.000 0.216 13 G HA3 -0.196 3.761 3.960 -0.005 0.000 0.216 13 G C -0.316 174.621 174.900 0.061 0.000 0.999 13 G CA -0.168 44.955 45.100 0.038 0.000 0.686 13 G HN 0.596 nan 8.290 nan 0.000 0.515 14 K N 0.037 120.463 120.400 0.043 0.000 2.182 14 K HA 0.650 4.967 4.320 -0.005 0.000 0.262 14 K C 1.503 178.181 176.600 0.129 0.000 0.957 14 K CA -0.621 55.721 56.287 0.092 0.000 0.842 14 K CB 1.491 34.052 32.500 0.103 0.000 1.099 14 K HN 0.305 nan 8.250 nan 0.000 0.438 15 I N -1.474 119.215 120.570 0.198 0.000 3.883 15 I HA 0.368 4.535 4.170 -0.005 0.000 0.326 15 I C 0.100 176.451 176.117 0.390 0.000 1.283 15 I CA -0.244 61.242 61.300 0.310 0.000 1.161 15 I CB 0.563 38.751 38.000 0.313 0.000 1.012 15 I HN 0.380 nan 8.210 nan 0.000 0.421 16 A N 0.836 123.790 122.820 0.224 0.000 2.577 16 A HA 0.746 5.063 4.320 -0.005 0.000 0.297 16 A C -0.429 177.089 177.584 -0.110 0.000 1.060 16 A CA 0.096 52.239 52.037 0.177 0.000 0.697 16 A CB 1.223 20.317 19.000 0.157 0.000 1.281 16 A HN 0.381 nan 8.150 nan 0.000 0.402 17 S N -0.437 115.084 115.700 -0.298 0.000 2.688 17 S HA 0.669 5.137 4.470 -0.005 0.000 0.275 17 S C 0.656 175.036 174.600 -0.367 0.000 1.175 17 S CA 0.283 58.160 58.200 -0.537 0.000 0.818 17 S CB 0.920 63.285 63.200 -1.392 0.000 1.157 17 S HN 1.947 nan 8.310 nan 0.000 0.482 18 S N -0.405 115.089 115.700 -0.343 0.000 2.562 18 S HA 0.192 4.659 4.470 -0.005 0.000 0.221 18 S C 0.535 175.015 174.600 -0.200 0.000 0.975 18 S CA -0.039 58.041 58.200 -0.199 0.000 0.918 18 S CB -0.563 62.554 63.200 -0.139 0.000 0.772 18 S HN 0.716 nan 8.310 nan 0.000 0.531 19 V N 2.799 122.496 119.914 -0.362 0.000 2.585 19 V HA 0.234 4.352 4.120 -0.005 0.000 0.296 19 V C 0.453 176.529 176.094 -0.031 0.000 1.035 19 V CA -0.226 61.930 62.300 -0.241 0.000 1.084 19 V CB 0.617 32.192 31.823 -0.413 0.000 0.953 19 V HN 0.431 nan 8.190 nan 0.000 0.483 20 E N 3.426 123.634 120.200 0.014 0.000 2.289 20 E HA 0.294 4.642 4.350 -0.005 0.000 0.278 20 E C 0.399 177.047 176.600 0.081 0.000 1.032 20 E CA 0.256 56.685 56.400 0.049 0.000 0.854 20 E CB 0.643 30.357 29.700 0.023 0.000 1.046 20 E HN 0.757 nan 8.360 nan 0.000 0.409 21 S N 4.045 119.772 115.700 0.045 0.000 3.628 21 S HA -0.150 4.318 4.470 -0.005 0.000 0.373 21 S C 0.486 175.121 174.600 0.059 0.000 0.968 21 S CA 0.862 59.066 58.200 0.006 0.000 1.215 21 S CB -1.550 61.671 63.200 0.036 0.000 0.912 21 S HN 0.744 nan 8.310 nan 0.000 0.495 22 W N -0.369 120.877 121.300 -0.089 0.000 3.197 22 W HA 0.463 5.120 4.660 -0.004 0.000 0.274 22 W C 0.384 176.916 176.519 0.023 0.000 1.297 22 W CA 0.195 57.441 57.345 -0.165 0.000 1.662 22 W CB -0.546 28.673 29.460 -0.402 0.000 1.106 22 W HN 0.491 nan 8.180 nan 0.000 0.663 23 S N 2.843 118.199 115.700 -0.573 0.000 2.499 23 S HA 0.275 4.742 4.470 -0.005 0.000 0.275 23 S C 0.479 174.979 174.600 -0.167 0.000 1.257 23 S CA -0.196 57.682 58.200 -0.536 0.000 1.050 23 S CB 0.571 63.379 63.200 -0.654 0.000 0.937 23 S HN 0.226 nan 8.310 nan 0.000 0.490 24 S N 4.981 120.628 115.700 -0.088 0.000 2.584 24 S HA 0.305 4.773 4.470 -0.005 0.000 0.273 24 S C 0.993 175.548 174.600 -0.074 0.000 1.311 24 S CA -0.687 57.475 58.200 -0.062 0.000 1.034 24 S CB 0.454 63.591 63.200 -0.105 0.000 0.939 24 S HN 0.835 nan 8.310 nan 0.000 0.513 25 F N 0.974 120.906 119.950 -0.030 0.000 2.293 25 F HA 0.122 4.646 4.527 -0.005 0.000 0.300 25 F C 1.675 177.459 175.800 -0.027 0.000 1.086 25 F CA 0.946 58.924 58.000 -0.037 0.000 1.375 25 F CB -1.029 37.956 39.000 -0.026 0.000 1.045 25 F HN 0.575 nan 8.300 nan 0.000 0.516 26 E N 0.704 120.516 120.200 -0.647 0.000 2.153 26 E HA -0.202 4.146 4.350 -0.005 0.000 0.194 26 E C 1.685 178.189 176.600 -0.161 0.000 0.988 26 E CA 1.522 57.680 56.400 -0.404 0.000 0.811 26 E CB -0.425 28.985 29.700 -0.484 0.000 0.746 26 E HN 0.623 nan 8.360 nan 0.000 0.466 27 D N -0.091 120.232 120.400 -0.128 0.000 2.149 27 D HA -0.114 4.523 4.640 -0.005 0.000 0.201 27 D C 1.738 178.038 176.300 0.000 0.000 0.972 27 D CA 0.835 54.803 54.000 -0.053 0.000 0.835 27 D CB 0.223 40.998 40.800 -0.042 0.000 0.966 27 D HN -0.124 nan 8.370 nan 0.000 0.476 28 R N 0.549 121.044 120.500 -0.009 0.000 2.096 28 R HA -0.031 4.307 4.340 -0.005 0.000 0.235 28 R C 2.211 178.580 176.300 0.116 0.000 1.127 28 R CA 0.941 57.057 56.100 0.026 0.000 0.968 28 R CB -0.435 29.869 30.300 0.007 0.000 0.861 28 R HN 0.351 nan 8.270 nan 0.000 0.440 29 K N 0.067 120.525 120.400 0.097 0.000 2.103 29 K HA -0.076 4.241 4.320 -0.005 0.000 0.204 29 K C 1.865 178.492 176.600 0.045 0.000 1.052 29 K CA 1.210 57.551 56.287 0.089 0.000 0.945 29 K CB -0.164 32.398 32.500 0.103 0.000 0.722 29 K HN 0.050 nan 8.250 nan 0.000 0.443 30 N N 0.798 119.492 118.700 -0.009 0.000 2.166 30 N HA -0.180 4.557 4.740 -0.005 0.000 0.186 30 N C 1.524 177.018 175.510 -0.026 0.000 1.019 30 N CA 0.992 53.977 53.050 -0.107 0.000 0.856 30 N CB -0.141 38.190 38.487 -0.260 0.000 0.993 30 N HN 0.123 nan 8.380 nan 0.000 0.426 31 F N 1.393 121.299 119.950 -0.074 0.000 2.102 31 F HA -0.067 4.458 4.527 -0.004 0.000 0.298 31 F C 2.530 178.328 175.800 -0.003 0.000 1.105 31 F CA 1.432 59.424 58.000 -0.013 0.000 1.239 31 F CB -0.390 38.609 39.000 -0.002 0.000 0.991 31 F HN -0.019 nan 8.300 nan 0.000 0.474 32 R N 0.906 121.529 120.500 0.204 0.000 2.094 32 R HA -0.199 4.138 4.340 -0.005 0.000 0.239 32 R C 2.253 178.525 176.300 -0.047 0.000 1.137 32 R CA 2.111 58.259 56.100 0.080 0.000 0.943 32 R CB -0.337 30.035 30.300 0.119 0.000 0.850 32 R HN 0.282 nan 8.270 nan 0.000 0.433 33 K N 0.264 120.644 120.400 -0.033 0.000 2.009 33 K HA -0.161 4.157 4.320 -0.005 0.000 0.210 33 K C 2.268 178.828 176.600 -0.067 0.000 1.049 33 K CA 1.855 58.114 56.287 -0.048 0.000 0.929 33 K CB -0.339 32.131 32.500 -0.050 0.000 0.714 33 K HN 0.278 nan 8.250 nan 0.000 0.440 34 I N 1.576 122.096 120.570 -0.084 0.000 2.163 34 I HA -0.294 3.873 4.170 -0.005 0.000 0.243 34 I C 2.725 178.783 176.117 -0.099 0.000 1.085 34 I CA 1.878 63.159 61.300 -0.032 0.000 1.347 34 I CB -0.674 37.368 38.000 0.070 0.000 1.044 34 I HN 0.376 nan 8.210 nan 0.000 0.408 35 T N -2.504 111.884 114.554 -0.278 0.000 2.867 35 T HA -0.143 4.204 4.350 -0.005 0.000 0.268 35 T C 1.839 176.431 174.700 -0.180 0.000 1.057 35 T CA 1.496 63.406 62.100 -0.317 0.000 1.136 35 T CB -0.990 67.508 68.868 -0.616 0.000 0.874 35 T HN 0.490 nan 8.240 nan 0.000 0.466 36 T N -0.072 114.405 114.554 -0.128 0.000 2.904 36 T HA 0.006 4.353 4.350 -0.005 0.000 0.267 36 T C 1.861 176.544 174.700 -0.029 0.000 1.059 36 T CA 1.152 63.215 62.100 -0.061 0.000 1.137 36 T CB -0.401 68.448 68.868 -0.033 0.000 0.879 36 T HN 0.590 nan 8.240 nan 0.000 0.467 37 E N 0.976 121.160 120.200 -0.026 0.000 2.051 37 E HA -0.091 4.257 4.350 -0.005 0.000 0.192 37 E C 2.135 178.747 176.600 0.019 0.000 0.991 37 E CA 1.141 57.544 56.400 0.006 0.000 0.799 37 E CB -0.297 29.413 29.700 0.018 0.000 0.748 37 E HN 0.622 nan 8.360 nan 0.000 0.449 38 I N -0.313 120.253 120.570 -0.007 0.000 2.394 38 I HA -0.125 4.042 4.170 -0.005 0.000 0.251 38 I C 1.902 178.017 176.117 -0.003 0.000 1.136 38 I CA 1.083 62.377 61.300 -0.010 0.000 1.425 38 I CB -0.162 37.794 38.000 -0.073 0.000 1.079 38 I HN 0.526 nan 8.210 nan 0.000 0.425 39 G N 1.563 110.343 108.800 -0.034 0.000 2.195 39 G HA2 -0.304 3.653 3.960 -0.005 0.000 0.246 39 G HA3 -0.304 3.653 3.960 -0.005 0.000 0.246 39 G C 0.078 174.856 174.900 -0.204 0.000 0.984 39 G CA 0.418 45.514 45.100 -0.008 0.000 0.633 39 G HN 0.631 nan 8.290 nan 0.000 0.525 40 N N -1.556 116.949 118.700 -0.325 0.000 2.494 40 N HA 0.691 5.428 4.740 -0.005 0.000 0.270 40 N C -0.876 174.477 175.510 -0.261 0.000 1.285 40 N CA -0.364 52.458 53.050 -0.380 0.000 0.812 40 N CB 2.324 40.391 38.487 -0.700 0.000 1.557 40 N HN 1.156 nan 8.380 nan 0.000 0.487 41 V N -1.847 117.944 119.914 -0.206 0.000 2.686 41 V HA 0.782 4.899 4.120 -0.005 0.000 0.306 41 V C -1.088 174.911 176.094 -0.157 0.000 1.065 41 V CA -0.841 61.365 62.300 -0.157 0.000 0.894 41 V CB 1.290 33.067 31.823 -0.076 0.000 1.004 41 V HN 0.554 nan 8.190 nan 0.000 0.424 42 V N 6.901 126.710 119.914 -0.175 0.000 2.398 42 V HA 0.758 4.875 4.120 -0.005 0.000 0.286 42 V C 0.141 176.120 176.094 -0.191 0.000 1.026 42 V CA -0.180 62.010 62.300 -0.184 0.000 0.868 42 V CB 1.365 33.069 31.823 -0.198 0.000 0.982 42 V HN 1.128 nan 8.190 nan 0.000 0.443 43 M N 3.510 123.016 119.600 -0.157 0.000 2.622 43 M HA 0.866 5.343 4.480 -0.005 0.000 0.276 43 M C -0.066 176.174 176.300 -0.100 0.000 1.265 43 M CA -0.616 54.597 55.300 -0.144 0.000 0.850 43 M CB 2.143 34.703 32.600 -0.065 0.000 1.720 43 M HN 0.564 nan 8.290 nan 0.000 0.465 44 G N 0.597 109.345 108.800 -0.086 0.000 2.507 44 G HA2 0.294 4.251 3.960 -0.005 0.000 0.271 44 G HA3 0.294 4.251 3.960 -0.005 0.000 0.271 44 G C 0.323 175.253 174.900 0.049 0.000 1.189 44 G CA -0.577 44.510 45.100 -0.022 0.000 0.859 44 G HN 0.885 nan 8.290 nan 0.000 0.542 45 R N 0.763 121.316 120.500 0.089 0.000 2.091 45 R HA -0.099 4.239 4.340 -0.005 0.000 0.238 45 R C 2.347 178.773 176.300 0.210 0.000 1.136 45 R CA 1.222 57.434 56.100 0.187 0.000 0.959 45 R CB -0.333 30.075 30.300 0.181 0.000 0.856 45 R HN 0.716 nan 8.270 nan 0.000 0.437 46 I N -0.189 120.452 120.570 0.119 0.000 2.179 46 I HA -0.249 3.919 4.170 -0.005 0.000 0.242 46 I C 2.172 178.332 176.117 0.072 0.000 1.088 46 I CA 1.535 62.886 61.300 0.085 0.000 1.357 46 I CB -0.518 37.514 38.000 0.053 0.000 1.051 46 I HN 0.151 nan 8.210 nan 0.000 0.409 47 T N 1.097 115.688 114.554 0.062 0.000 2.720 47 T HA -0.223 4.124 4.350 -0.005 0.000 0.268 47 T C 1.674 176.421 174.700 0.079 0.000 1.037 47 T CA 1.538 63.662 62.100 0.039 0.000 1.144 47 T CB -0.425 68.443 68.868 -0.000 0.000 0.864 47 T HN 0.266 nan 8.240 nan 0.000 0.444 48 F N 2.185 122.123 119.950 -0.019 0.000 2.069 48 F HA -0.128 4.396 4.527 -0.004 0.000 0.298 48 F C 2.237 178.044 175.800 0.012 0.000 1.113 48 F CA 1.522 59.517 58.000 -0.009 0.000 1.214 48 F CB -0.497 38.504 39.000 0.002 0.000 0.978 48 F HN 0.217 nan 8.300 nan 0.000 0.474 49 E N -0.299 119.844 120.200 -0.095 0.000 2.118 49 E HA -0.285 4.062 4.350 -0.005 0.000 0.195 49 E C 2.157 178.652 176.600 -0.174 0.000 0.992 49 E CA 1.408 57.690 56.400 -0.196 0.000 0.804 49 E CB -0.366 29.316 29.700 -0.030 0.000 0.741 49 E HN 0.633 nan 8.360 nan 0.000 0.458 50 E N 0.821 120.962 120.200 -0.100 0.000 2.152 50 E HA -0.153 4.195 4.350 -0.005 0.000 0.192 50 E C 1.992 178.523 176.600 -0.115 0.000 0.983 50 E CA 0.560 56.909 56.400 -0.086 0.000 0.818 50 E CB 0.053 29.724 29.700 -0.048 0.000 0.758 50 E HN 0.240 nan 8.360 nan 0.000 0.467 51 I N -0.334 120.155 120.570 -0.135 0.000 2.439 51 I HA -0.060 4.107 4.170 -0.005 0.000 0.251 51 I C 1.902 177.920 176.117 -0.165 0.000 1.139 51 I CA 1.005 62.228 61.300 -0.128 0.000 1.438 51 I CB -0.062 37.892 38.000 -0.076 0.000 1.085 51 I HN 0.477 nan 8.210 nan 0.000 0.427 52 G N 1.258 109.897 108.800 -0.269 0.000 2.241 52 G HA2 -0.246 3.711 3.960 -0.005 0.000 0.244 52 G HA3 -0.246 3.711 3.960 -0.005 0.000 0.244 52 G C 0.448 175.176 174.900 -0.287 0.000 0.998 52 G CA 0.370 45.315 45.100 -0.257 0.000 0.621 52 G HN 0.437 nan 8.290 nan 0.000 0.519 53 R N -0.899 119.428 120.500 -0.287 0.000 2.829 53 R HA 0.439 4.776 4.340 -0.005 0.000 0.283 53 R C -3.610 172.728 176.300 0.063 0.000 1.013 53 R CA -1.118 54.904 56.100 -0.130 0.000 0.848 53 R CB -0.595 29.683 30.300 -0.037 0.000 1.291 53 R HN 0.050 nan 8.270 nan 0.000 0.496 54 P HA 0.230 nan 4.420 nan 0.000 0.267 54 P C -0.345 177.026 177.300 0.119 0.000 1.205 54 P CA -0.217 63.013 63.100 0.217 0.000 0.765 54 P CB 0.367 32.165 31.700 0.165 0.000 0.828 55 L N 6.265 127.554 121.223 0.111 0.000 2.360 55 L HA 0.227 4.564 4.340 -0.005 0.000 0.276 55 L C -1.613 175.293 176.870 0.060 0.000 1.121 55 L CA -1.905 52.988 54.840 0.088 0.000 0.845 55 L CB 0.072 42.200 42.059 0.115 0.000 1.143 55 L HN 0.246 nan 8.230 nan 0.000 0.452 56 P HA -0.071 nan 4.420 nan 0.000 0.266 56 P C -0.218 177.100 177.300 0.030 0.000 1.195 56 P CA 0.130 63.254 63.100 0.039 0.000 0.768 56 P CB 0.549 32.270 31.700 0.035 0.000 0.838 57 E N -0.583 119.633 120.200 0.027 0.000 2.513 57 E HA -0.231 4.116 4.350 -0.005 0.000 0.257 57 E C -0.229 176.381 176.600 0.017 0.000 1.098 57 E CA 0.699 57.114 56.400 0.024 0.000 0.752 57 E CB -0.893 28.819 29.700 0.019 0.000 1.324 57 E HN 0.530 nan 8.360 nan 0.000 0.403 58 R N -0.141 120.366 120.500 0.012 0.000 2.643 58 R HA 0.397 4.734 4.340 -0.005 0.000 0.269 58 R C -1.350 174.940 176.300 -0.018 0.000 1.037 58 R CA -0.982 55.109 56.100 -0.015 0.000 0.894 58 R CB 1.203 31.479 30.300 -0.041 0.000 1.238 58 R HN 0.022 nan 8.270 nan 0.000 0.459 59 L N 2.741 123.934 121.223 -0.050 0.000 2.313 59 L HA 0.315 4.653 4.340 -0.005 0.000 0.282 59 L C -0.756 176.057 176.870 -0.095 0.000 1.092 59 L CA 0.268 55.083 54.840 -0.043 0.000 0.831 59 L CB 0.540 42.580 42.059 -0.033 0.000 1.159 59 L HN 0.488 nan 8.230 nan 0.000 0.442 60 N N 4.895 123.545 118.700 -0.083 0.000 2.422 60 N HA 0.287 5.024 4.740 -0.005 0.000 0.266 60 N C -1.259 174.125 175.510 -0.209 0.000 1.007 60 N CA -0.469 52.504 53.050 -0.130 0.000 0.941 60 N CB 1.968 40.394 38.487 -0.102 0.000 1.115 60 N HN 0.375 nan 8.380 nan 0.000 0.492 61 V N 3.143 122.929 119.914 -0.213 0.000 2.334 61 V HA 0.216 4.333 4.120 -0.005 0.000 0.281 61 V C 0.193 176.111 176.094 -0.292 0.000 1.016 61 V CA -0.746 61.412 62.300 -0.237 0.000 0.832 61 V CB 1.469 33.181 31.823 -0.184 0.000 0.999 61 V HN 0.315 nan 8.190 nan 0.000 0.439 62 V N 6.373 126.017 119.914 -0.450 0.000 2.333 62 V HA 0.323 4.441 4.120 -0.005 0.000 0.274 62 V C 0.047 176.031 176.094 -0.183 0.000 1.028 62 V CA -0.629 61.405 62.300 -0.445 0.000 0.851 62 V CB 1.270 32.514 31.823 -0.964 0.000 1.000 62 V HN 0.536 nan 8.190 nan 0.000 0.456 63 L N 4.818 126.005 121.223 -0.060 0.000 2.455 63 L HA 0.523 4.861 4.340 -0.005 0.000 0.272 63 L C 0.458 177.376 176.870 0.080 0.000 1.174 63 L CA 1.142 56.012 54.840 0.050 0.000 0.869 63 L CB 0.822 42.917 42.059 0.060 0.000 1.130 63 L HN 0.869 nan 8.230 nan 0.000 0.474 64 T N 3.476 118.095 114.554 0.109 0.000 2.957 64 T HA 0.377 4.724 4.350 -0.005 0.000 0.336 64 T C 0.711 175.447 174.700 0.060 0.000 1.462 64 T CA -0.602 61.560 62.100 0.105 0.000 1.073 64 T CB 0.842 69.816 68.868 0.176 0.000 1.319 64 T HN 0.680 nan 8.240 nan 0.000 0.485 65 R N 1.168 121.689 120.500 0.036 0.000 2.254 65 R HA 0.251 4.588 4.340 -0.005 0.000 0.195 65 R C 1.151 177.445 176.300 -0.011 0.000 0.957 65 R CA 0.108 56.212 56.100 0.006 0.000 1.024 65 R CB 0.316 30.621 30.300 0.008 0.000 0.952 65 R HN 0.283 nan 8.270 nan 0.000 0.484 66 R N 1.962 122.458 120.500 -0.007 0.000 2.790 66 R HA 0.249 4.586 4.340 -0.005 0.000 0.274 66 R C -2.563 173.700 176.300 -0.061 0.000 1.334 66 R CA -1.835 54.245 56.100 -0.033 0.000 1.543 66 R CB 0.633 30.915 30.300 -0.030 0.000 1.154 66 R HN -0.123 nan 8.270 nan 0.000 0.601 67 P HA -0.032 nan 4.420 nan 0.000 0.266 67 P C -1.282 175.915 177.300 -0.172 0.000 1.195 67 P CA 0.127 63.183 63.100 -0.075 0.000 0.768 67 P CB 0.664 32.331 31.700 -0.055 0.000 0.838 68 K N 1.745 121.950 120.400 -0.324 0.000 2.397 68 K HA 0.349 4.667 4.320 -0.005 0.000 0.253 68 K C -0.605 175.864 176.600 -0.217 0.000 0.932 68 K CA -0.481 55.581 56.287 -0.376 0.000 0.795 68 K CB 1.117 33.213 32.500 -0.673 0.000 1.159 68 K HN 0.321 nan 8.250 nan 0.000 0.424 69 T N 1.547 116.044 114.554 -0.095 0.000 2.937 69 T HA 0.002 4.349 4.350 -0.005 0.000 0.316 69 T C -0.001 174.727 174.700 0.047 0.000 1.079 69 T CA 0.191 62.290 62.100 -0.002 0.000 1.131 69 T CB 0.835 69.701 68.868 -0.004 0.000 1.000 69 T HN 0.537 nan 8.240 nan 0.000 0.549 70 S N 0.843 116.614 115.700 0.118 0.000 2.500 70 S HA 0.370 4.837 4.470 -0.005 0.000 0.301 70 S C 0.667 175.332 174.600 0.107 0.000 1.092 70 S CA -0.905 57.391 58.200 0.161 0.000 1.030 70 S CB 1.013 64.356 63.200 0.239 0.000 1.031 70 S HN 0.595 nan 8.310 nan 0.000 0.483 71 N N 3.042 121.802 118.700 0.099 0.000 2.368 71 N HA 0.086 4.824 4.740 -0.005 0.000 0.176 71 N C 0.340 175.895 175.510 0.076 0.000 1.021 71 N CA 0.363 53.458 53.050 0.074 0.000 0.888 71 N CB -0.203 38.323 38.487 0.065 0.000 0.995 71 N HN 0.741 nan 8.380 nan 0.000 0.437 72 N N 1.094 119.849 118.700 0.092 0.000 2.470 72 N HA 0.068 4.805 4.740 -0.005 0.000 0.268 72 N C -1.922 173.632 175.510 0.074 0.000 1.136 72 N CA -1.450 51.648 53.050 0.081 0.000 0.961 72 N CB 1.419 39.962 38.487 0.092 0.000 1.067 72 N HN -0.065 nan 8.380 nan 0.000 0.468 73 P HA -0.088 nan 4.420 nan 0.000 0.222 73 P C 0.277 177.616 177.300 0.065 0.000 1.147 73 P CA 0.877 64.016 63.100 0.065 0.000 0.790 73 P CB 0.247 31.980 31.700 0.055 0.000 0.780 74 S N -1.797 113.935 115.700 0.053 0.000 2.583 74 S HA 0.329 4.797 4.470 -0.005 0.000 0.239 74 S C 0.075 174.679 174.600 0.007 0.000 0.966 74 S CA -0.438 57.786 58.200 0.040 0.000 0.973 74 S CB -0.676 62.548 63.200 0.040 0.000 0.794 74 S HN -0.049 nan 8.310 nan 0.000 0.463 75 L N 1.227 122.447 121.223 -0.005 0.000 2.438 75 L HA 0.751 5.088 4.340 -0.005 0.000 0.270 75 L C -1.508 175.285 176.870 -0.127 0.000 0.972 75 L CA -0.623 54.150 54.840 -0.111 0.000 0.831 75 L CB 2.067 44.084 42.059 -0.071 0.000 1.273 75 L HN 0.080 nan 8.230 nan 0.000 0.405 76 V N 5.273 125.031 119.914 -0.260 0.000 2.686 76 V HA 0.478 4.595 4.120 -0.005 0.000 0.306 76 V C -0.846 175.035 176.094 -0.355 0.000 1.065 76 V CA -0.437 61.772 62.300 -0.153 0.000 0.894 76 V CB 1.794 33.624 31.823 0.012 0.000 1.004 76 V HN 0.521 nan 8.190 nan 0.000 0.424 77 F N 4.760 124.665 119.950 -0.074 0.000 2.391 77 F HA 0.586 5.111 4.527 -0.005 0.000 0.359 77 F C -0.247 175.533 175.800 -0.033 0.000 1.122 77 F CA -0.288 57.661 58.000 -0.085 0.000 1.120 77 F CB 1.063 40.005 39.000 -0.097 0.000 1.142 77 F HN 0.400 nan 8.300 nan 0.000 0.483 78 F N 3.866 123.759 119.950 -0.095 0.000 2.508 78 F HA 0.477 5.001 4.527 -0.006 0.000 0.325 78 F C -0.537 175.212 175.800 -0.084 0.000 1.090 78 F CA -0.734 57.173 58.000 -0.156 0.000 0.945 78 F CB 1.183 40.026 39.000 -0.262 0.000 1.156 78 F HN 0.320 nan 8.300 nan 0.000 0.463 79 N N 3.017 121.523 118.700 -0.324 0.000 2.448 79 N HA 0.672 5.409 4.740 -0.005 0.000 0.279 79 N C -0.734 174.654 175.510 -0.203 0.000 1.025 79 N CA -0.026 52.932 53.050 -0.152 0.000 0.898 79 N CB 1.647 40.033 38.487 -0.169 0.000 1.303 79 N HN 0.990 nan 8.380 nan 0.000 0.495 80 G N 0.543 109.380 108.800 0.061 0.000 2.313 80 G HA2 0.186 4.143 3.960 -0.005 0.000 0.296 80 G HA3 0.186 4.143 3.960 -0.005 0.000 0.296 80 G C -1.216 173.760 174.900 0.127 0.000 1.356 80 G CA -0.437 44.725 45.100 0.104 0.000 0.833 80 G HN 0.573 nan 8.290 nan 0.000 0.552 81 S N -0.217 115.526 115.700 0.071 0.000 2.614 81 S HA 0.532 4.999 4.470 -0.005 0.000 0.265 81 S C -1.500 173.042 174.600 -0.097 0.000 1.303 81 S CA -0.488 57.698 58.200 -0.024 0.000 1.000 81 S CB 1.908 65.083 63.200 -0.042 0.000 0.935 81 S HN 0.279 nan 8.310 nan 0.000 0.551 82 P HA -0.031 nan 4.420 nan 0.000 0.218 82 P C 1.450 178.501 177.300 -0.413 0.000 1.148 82 P CA 1.736 64.385 63.100 -0.751 0.000 0.822 82 P CB -0.210 30.559 31.700 -1.553 0.000 0.784 83 A N -0.226 122.450 122.820 -0.240 0.000 1.930 83 A HA -0.187 4.130 4.320 -0.005 0.000 0.217 83 A C 1.926 179.506 177.584 -0.008 0.000 1.175 83 A CA 1.813 53.792 52.037 -0.097 0.000 0.627 83 A CB -1.226 17.735 19.000 -0.065 0.000 0.815 83 A HN 0.082 nan 8.150 nan 0.000 0.443 84 D N -0.164 120.256 120.400 0.034 0.000 2.178 84 D HA -0.078 4.560 4.640 -0.005 0.000 0.202 84 D C 2.059 178.425 176.300 0.110 0.000 0.974 84 D CA 1.338 55.431 54.000 0.155 0.000 0.841 84 D CB -0.299 40.666 40.800 0.274 0.000 0.953 84 D HN 0.260 nan 8.370 nan 0.000 0.478 85 V N 0.640 120.510 119.914 -0.072 0.000 2.358 85 V HA -0.181 3.936 4.120 -0.005 0.000 0.246 85 V C 2.656 178.714 176.094 -0.059 0.000 1.047 85 V CA 0.934 63.038 62.300 -0.326 0.000 1.035 85 V CB -0.553 31.155 31.823 -0.190 0.000 0.658 85 V HN 0.050 nan 8.190 nan 0.000 0.452 86 V N 0.255 120.193 119.914 0.040 0.000 2.307 86 V HA -0.260 3.857 4.120 -0.005 0.000 0.245 86 V C 2.518 178.658 176.094 0.077 0.000 1.045 86 V CA 2.256 64.603 62.300 0.078 0.000 1.024 86 V CB -0.730 31.148 31.823 0.091 0.000 0.651 86 V HN 0.559 nan 8.190 nan 0.000 0.449 87 K N -0.040 120.413 120.400 0.088 0.000 2.001 87 K HA -0.277 4.041 4.320 -0.005 0.000 0.214 87 K C 2.242 178.922 176.600 0.133 0.000 1.050 87 K CA 2.410 58.760 56.287 0.104 0.000 0.934 87 K CB -0.515 32.061 32.500 0.127 0.000 0.718 87 K HN 0.369 nan 8.250 nan 0.000 0.443 88 F N 1.974 121.939 119.950 0.025 0.000 2.091 88 F HA -0.225 4.300 4.527 -0.002 0.000 0.299 88 F C 2.020 177.840 175.800 0.033 0.000 1.103 88 F CA 1.632 59.656 58.000 0.041 0.000 1.228 88 F CB -0.276 38.704 39.000 -0.034 0.000 0.984 88 F HN 0.024 nan 8.300 nan 0.000 0.477 89 L N -0.298 120.939 121.223 0.024 0.000 2.109 89 L HA -0.150 4.187 4.340 -0.005 0.000 0.207 89 L C 2.380 179.284 176.870 0.057 0.000 1.086 89 L CA 1.336 56.189 54.840 0.021 0.000 0.760 89 L CB -0.758 41.339 42.059 0.062 0.000 0.910 89 L HN 0.166 nan 8.230 nan 0.000 0.437 90 E N 0.284 120.505 120.200 0.035 0.000 2.077 90 E HA -0.181 4.166 4.350 -0.005 0.000 0.193 90 E C 2.178 178.754 176.600 -0.039 0.000 0.989 90 E CA 1.072 57.484 56.400 0.020 0.000 0.800 90 E CB -0.287 29.429 29.700 0.026 0.000 0.746 90 E HN 0.551 nan 8.360 nan 0.000 0.452 91 G N 1.237 109.995 108.800 -0.070 0.000 2.498 91 G HA2 -0.236 3.722 3.960 -0.005 0.000 0.219 91 G HA3 -0.236 3.722 3.960 -0.005 0.000 0.219 91 G C 1.288 176.091 174.900 -0.161 0.000 1.119 91 G CA 0.415 45.453 45.100 -0.104 0.000 0.766 91 G HN 0.121 nan 8.290 nan 0.000 0.552 92 K N -0.172 120.110 120.400 -0.197 0.000 2.387 92 K HA 0.273 4.591 4.320 -0.005 0.000 0.198 92 K C 1.463 177.861 176.600 -0.337 0.000 1.022 92 K CA 0.343 56.488 56.287 -0.238 0.000 1.128 92 K CB 0.626 33.005 32.500 -0.202 0.000 0.853 92 K HN 0.275 nan 8.250 nan 0.000 0.523 93 G N 1.148 109.800 108.800 -0.246 0.000 2.176 93 G HA2 -0.274 3.683 3.960 -0.005 0.000 0.253 93 G HA3 -0.274 3.683 3.960 -0.005 0.000 0.253 93 G C -0.317 174.401 174.900 -0.304 0.000 0.979 93 G CA -0.244 44.694 45.100 -0.270 0.000 0.641 93 G HN 0.238 nan 8.290 nan 0.000 0.530 94 Y N 1.399 121.661 120.300 -0.064 0.000 2.377 94 Y HA 0.429 4.978 4.550 -0.001 0.000 0.330 94 Y C 1.683 177.561 175.900 -0.036 0.000 1.108 94 Y CA 0.280 58.351 58.100 -0.050 0.000 1.308 94 Y CB 0.736 39.162 38.460 -0.056 0.000 1.216 94 Y HN 0.298 nan 8.280 nan 0.000 0.518 95 E N 2.397 122.672 120.200 0.125 0.000 2.190 95 E HA 0.084 4.431 4.350 -0.005 0.000 0.191 95 E C 0.025 176.663 176.600 0.064 0.000 0.978 95 E CA 0.500 56.941 56.400 0.067 0.000 0.839 95 E CB 0.376 30.102 29.700 0.043 0.000 0.787 95 E HN 0.519 nan 8.360 nan 0.000 0.473 96 R N 0.790 121.335 120.500 0.075 0.000 2.740 96 R HA 0.534 4.871 4.340 -0.005 0.000 0.282 96 R C -1.123 175.166 176.300 -0.019 0.000 0.969 96 R CA -0.637 55.474 56.100 0.018 0.000 0.918 96 R CB 2.677 32.975 30.300 -0.002 0.000 1.175 96 R HN -0.153 nan 8.270 nan 0.000 0.464 97 V N 1.438 121.319 119.914 -0.056 0.000 2.487 97 V HA 0.530 4.647 4.120 -0.005 0.000 0.298 97 V C -0.430 175.583 176.094 -0.135 0.000 1.028 97 V CA -0.885 61.355 62.300 -0.100 0.000 0.860 97 V CB 1.714 33.513 31.823 -0.041 0.000 0.991 97 V HN 0.911 nan 8.190 nan 0.000 0.427 98 A N 4.812 127.527 122.820 -0.174 0.000 2.253 98 A HA 0.730 5.047 4.320 -0.005 0.000 0.316 98 A C -0.512 176.965 177.584 -0.178 0.000 1.327 98 A CA -0.422 51.513 52.037 -0.170 0.000 0.917 98 A CB 0.794 19.681 19.000 -0.188 0.000 1.162 98 A HN 0.671 nan 8.150 nan 0.000 0.535 99 V N 5.117 124.925 119.914 -0.177 0.000 2.364 99 V HA 0.176 4.294 4.120 -0.005 0.000 0.272 99 V C 1.032 177.041 176.094 -0.142 0.000 1.036 99 V CA 0.110 62.218 62.300 -0.319 0.000 0.880 99 V CB 0.736 32.207 31.823 -0.586 0.000 0.991 99 V HN 0.863 nan 8.190 nan 0.000 0.460 100 I N 2.042 122.525 120.570 -0.145 0.000 3.956 100 I HA 0.754 4.921 4.170 -0.005 0.000 0.333 100 I C 0.722 176.767 176.117 -0.120 0.000 1.302 100 I CA 0.197 61.528 61.300 0.051 0.000 1.122 100 I CB 0.281 38.412 38.000 0.219 0.000 1.013 100 I HN 0.683 nan 8.210 nan 0.000 0.405 101 G N 0.086 108.457 108.800 -0.714 0.000 2.361 101 G HA2 0.419 4.376 3.960 -0.005 0.000 0.331 101 G HA3 0.419 4.376 3.960 -0.005 0.000 0.331 101 G C -0.434 174.016 174.900 -0.751 0.000 1.324 101 G CA -0.140 44.298 45.100 -1.104 0.000 0.984 101 G HN 1.108 nan 8.290 nan 0.000 0.586 102 G N -0.727 107.746 108.800 -0.545 0.000 3.014 102 G HA2 0.383 4.340 3.960 -0.005 0.000 0.683 102 G HA3 0.383 4.340 3.960 -0.005 0.000 0.683 102 G C 0.536 175.362 174.900 -0.123 0.000 1.271 102 G CA 0.462 45.439 45.100 -0.204 0.000 0.843 102 G HN 1.349 nan 8.290 nan 0.000 0.612 103 K N 0.338 120.816 120.400 0.130 0.000 2.074 103 K HA -0.158 4.159 4.320 -0.005 0.000 0.209 103 K C 2.518 179.249 176.600 0.219 0.000 1.048 103 K CA 2.570 59.030 56.287 0.288 0.000 0.926 103 K CB -0.283 32.355 32.500 0.231 0.000 0.713 103 K HN 0.574 nan 8.250 nan 0.000 0.444 104 T N 0.602 115.224 114.554 0.115 0.000 2.746 104 T HA -0.116 4.232 4.350 -0.005 0.000 0.267 104 T C 1.900 176.655 174.700 0.093 0.000 1.039 104 T CA 1.465 63.628 62.100 0.104 0.000 1.142 104 T CB -0.176 68.734 68.868 0.070 0.000 0.866 104 T HN 0.019 nan 8.240 nan 0.000 0.444 105 V N 0.833 120.744 119.914 -0.005 0.000 2.307 105 V HA -0.107 4.010 4.120 -0.005 0.000 0.245 105 V C 2.203 178.337 176.094 0.068 0.000 1.045 105 V CA 1.536 63.830 62.300 -0.010 0.000 1.024 105 V CB -0.805 30.882 31.823 -0.227 0.000 0.651 105 V HN 0.341 nan 8.190 nan 0.000 0.449 106 F N 0.996 120.939 119.950 -0.013 0.000 2.126 106 F HA -0.178 4.346 4.527 -0.005 0.000 0.299 106 F C 2.630 178.493 175.800 0.105 0.000 1.096 106 F CA 1.841 59.785 58.000 -0.093 0.000 1.255 106 F CB -1.712 37.342 39.000 0.090 0.000 0.997 106 F HN 0.105 nan 8.300 nan 0.000 0.479 107 T N -0.391 114.359 114.554 0.325 0.000 2.652 107 T HA -0.184 4.163 4.350 -0.005 0.000 0.267 107 T C 1.897 176.667 174.700 0.117 0.000 1.039 107 T CA 1.558 63.781 62.100 0.205 0.000 1.153 107 T CB -0.251 68.767 68.868 0.250 0.000 0.863 107 T HN 0.159 nan 8.240 nan 0.000 0.428 108 E N 0.516 120.809 120.200 0.155 0.000 2.070 108 E HA -0.098 4.249 4.350 -0.005 0.000 0.197 108 E C 1.992 178.627 176.600 0.058 0.000 1.004 108 E CA 1.249 57.700 56.400 0.086 0.000 0.805 108 E CB -0.474 29.272 29.700 0.078 0.000 0.744 108 E HN 0.557 nan 8.360 nan 0.000 0.451 109 F N 0.645 120.634 119.950 0.065 0.000 2.234 109 F HA -0.111 4.413 4.527 -0.005 0.000 0.299 109 F C 2.410 178.219 175.800 0.015 0.000 1.087 109 F CA 0.593 58.660 58.000 0.112 0.000 1.340 109 F CB -0.132 39.058 39.000 0.318 0.000 1.031 109 F HN -0.036 nan 8.300 nan 0.000 0.500 110 L N -0.594 120.684 121.223 0.091 0.000 2.072 110 L HA -0.167 4.171 4.340 -0.005 0.000 0.205 110 L C 2.509 179.140 176.870 -0.397 0.000 1.079 110 L CA 1.172 55.795 54.840 -0.361 0.000 0.752 110 L CB -0.567 40.966 42.059 -0.876 0.000 0.906 110 L HN 0.000 nan 8.230 nan 0.000 0.436 111 R N -0.037 120.290 120.500 -0.289 0.000 2.105 111 R HA -0.147 4.191 4.340 -0.005 0.000 0.239 111 R C 1.712 177.974 176.300 -0.062 0.000 1.135 111 R CA 1.017 57.036 56.100 -0.136 0.000 0.967 111 R CB -0.167 30.115 30.300 -0.029 0.000 0.861 111 R HN 0.330 nan 8.270 nan 0.000 0.442 112 E N 0.449 120.609 120.200 -0.066 0.000 2.489 112 E HA -0.025 4.322 4.350 -0.005 0.000 0.193 112 E C 0.110 176.702 176.600 -0.014 0.000 1.057 112 E CA 0.136 56.503 56.400 -0.054 0.000 0.866 112 E CB 0.350 29.980 29.700 -0.116 0.000 0.916 112 E HN 0.023 nan 8.360 nan 0.000 0.500 113 K N -0.566 119.853 120.400 0.032 0.000 3.209 113 K HA -0.172 4.145 4.320 -0.005 0.000 0.289 113 K C -0.232 176.380 176.600 0.019 0.000 1.191 113 K CA 0.358 56.716 56.287 0.117 0.000 0.851 113 K CB -2.004 30.570 32.500 0.124 0.000 1.242 113 K HN 0.141 nan 8.250 nan 0.000 0.480 114 L N 0.791 122.019 121.223 0.008 0.000 2.422 114 L HA 0.365 4.702 4.340 -0.005 0.000 0.256 114 L C -0.323 176.580 176.870 0.054 0.000 1.202 114 L CA -0.615 54.261 54.840 0.061 0.000 1.119 114 L CB 0.644 42.767 42.059 0.107 0.000 1.383 114 L HN 0.003 nan 8.230 nan 0.000 0.411 115 V N 1.463 121.278 119.914 -0.166 0.000 2.882 115 V HA 0.286 4.403 4.120 -0.005 0.000 0.295 115 V C -0.749 175.150 176.094 -0.325 0.000 1.273 115 V CA -0.344 61.726 62.300 -0.383 0.000 0.949 115 V CB 2.311 33.582 31.823 -0.921 0.000 1.071 115 V HN 0.487 nan 8.190 nan 0.000 0.432 116 D N 3.642 123.896 120.400 -0.244 0.000 2.469 116 D HA 0.282 4.919 4.640 -0.005 0.000 0.240 116 D C 0.109 176.333 176.300 -0.127 0.000 1.087 116 D CA 0.348 54.258 54.000 -0.150 0.000 0.876 116 D CB 1.418 42.173 40.800 -0.076 0.000 1.160 116 D HN 0.714 nan 8.370 nan 0.000 0.497 117 E N 0.310 120.412 120.200 -0.164 0.000 2.390 117 E HA 0.521 4.868 4.350 -0.005 0.000 0.277 117 E C -1.090 175.451 176.600 -0.097 0.000 0.939 117 E CA -0.541 55.822 56.400 -0.062 0.000 0.769 117 E CB 2.973 32.682 29.700 0.015 0.000 1.251 117 E HN -0.125 nan 8.360 nan 0.000 0.450 118 L N 2.442 123.726 121.223 0.102 0.000 2.376 118 L HA 0.484 4.821 4.340 -0.005 0.000 0.275 118 L C -0.943 176.180 176.870 0.421 0.000 0.987 118 L CA -0.479 54.460 54.840 0.165 0.000 0.828 118 L CB 1.132 43.272 42.059 0.134 0.000 1.249 118 L HN 0.471 nan 8.230 nan 0.000 0.409 119 F N 3.721 123.718 119.950 0.077 0.000 2.309 119 F HA 0.376 4.901 4.527 -0.005 0.000 0.366 119 F C -0.018 175.829 175.800 0.079 0.000 1.104 119 F CA -1.019 57.007 58.000 0.042 0.000 1.179 119 F CB 1.404 40.556 39.000 0.254 0.000 1.437 119 F HN 0.150 nan 8.300 nan 0.000 0.528 120 V N 2.479 122.451 119.914 0.097 0.000 2.398 120 V HA 0.300 4.417 4.120 -0.005 0.000 0.286 120 V C 0.124 176.285 176.094 0.112 0.000 1.026 120 V CA -0.441 61.917 62.300 0.098 0.000 0.868 120 V CB 1.722 33.605 31.823 0.100 0.000 0.982 120 V HN 0.534 nan 8.190 nan 0.000 0.443 121 T N 4.473 119.151 114.554 0.207 0.000 2.771 121 T HA 0.499 4.846 4.350 -0.005 0.000 0.281 121 T C -0.311 174.491 174.700 0.170 0.000 0.982 121 T CA -0.310 61.933 62.100 0.237 0.000 0.978 121 T CB 1.496 70.523 68.868 0.265 0.000 0.930 121 T HN 0.351 nan 8.240 nan 0.000 0.447 122 V N 4.613 124.612 119.914 0.141 0.000 2.328 122 V HA 0.292 4.409 4.120 -0.005 0.000 0.278 122 V C 0.262 176.441 176.094 0.142 0.000 1.021 122 V CA -0.827 61.546 62.300 0.122 0.000 0.838 122 V CB 1.172 33.038 31.823 0.073 0.000 0.999 122 V HN 0.767 nan 8.190 nan 0.000 0.447 123 E N 6.932 127.269 120.200 0.229 0.000 2.331 123 E HA 0.246 4.593 4.350 -0.005 0.000 0.272 123 E C -2.244 174.469 176.600 0.188 0.000 1.036 123 E CA -2.143 54.442 56.400 0.309 0.000 0.864 123 E CB 1.375 31.464 29.700 0.647 0.000 1.035 123 E HN 0.380 nan 8.360 nan 0.000 0.408 124 P HA 0.081 nan 4.420 nan 0.000 0.241 124 P C -1.255 175.730 177.300 -0.525 0.000 1.760 124 P CA 0.429 63.402 63.100 -0.211 0.000 1.081 124 P CB -0.473 31.086 31.700 -0.235 0.000 1.975 125 Y N -0.670 119.510 120.300 -0.199 0.000 2.638 125 Y HA 0.435 4.982 4.550 -0.005 0.000 0.335 125 Y C -0.211 175.406 175.900 -0.472 0.000 1.155 125 Y CA -1.193 56.705 58.100 -0.335 0.000 1.046 125 Y CB 1.878 39.995 38.460 -0.571 0.000 1.303 125 Y HN -0.238 nan 8.280 nan 0.000 0.460 126 V N 2.652 122.443 119.914 -0.205 0.000 2.447 126 V HA 0.383 4.500 4.120 -0.005 0.000 0.292 126 V C -1.065 174.972 176.094 -0.094 0.000 1.021 126 V CA -0.930 61.252 62.300 -0.196 0.000 0.850 126 V CB 0.809 32.592 31.823 -0.067 0.000 1.005 126 V HN 0.552 nan 8.190 nan 0.000 0.426 127 F N 2.309 122.210 119.950 -0.082 0.000 2.410 127 F HA 0.443 4.967 4.527 -0.005 0.000 0.349 127 F C 1.614 177.364 175.800 -0.084 0.000 1.117 127 F CA -0.496 57.430 58.000 -0.125 0.000 1.104 127 F CB 1.801 40.658 39.000 -0.238 0.000 1.122 127 F HN 0.611 nan 8.300 nan 0.000 0.483 128 G N 3.022 111.901 108.800 0.132 0.000 2.422 128 G HA2 -0.056 3.901 3.960 -0.005 0.000 0.218 128 G HA3 -0.056 3.901 3.960 -0.005 0.000 0.218 128 G C 0.459 175.380 174.900 0.034 0.000 1.140 128 G CA 0.498 45.633 45.100 0.058 0.000 0.775 128 G HN 0.348 nan 8.290 nan 0.000 0.545 129 K N -0.608 119.802 120.400 0.017 0.000 2.477 129 K HA 0.665 4.982 4.320 -0.005 0.000 0.255 129 K C -0.367 176.207 176.600 -0.043 0.000 0.952 129 K CA -0.172 56.108 56.287 -0.013 0.000 0.826 129 K CB 2.337 34.818 32.500 -0.032 0.000 1.331 129 K HN 0.284 nan 8.250 nan 0.000 0.437 130 G N 0.581 109.362 108.800 -0.032 0.000 2.315 130 G HA2 0.255 4.212 3.960 -0.005 0.000 0.294 130 G HA3 0.255 4.212 3.960 -0.005 0.000 0.294 130 G C -1.617 173.285 174.900 0.003 0.000 1.300 130 G CA -0.994 44.078 45.100 -0.047 0.000 0.843 130 G HN 0.364 nan 8.290 nan 0.000 0.527 131 I N 2.845 123.431 120.570 0.027 0.000 2.315 131 I HA 0.325 4.492 4.170 -0.005 0.000 0.291 131 I C -1.795 174.380 176.117 0.097 0.000 1.006 131 I CA -1.921 59.419 61.300 0.067 0.000 1.265 131 I CB 2.047 40.100 38.000 0.090 0.000 1.387 131 I HN 0.219 nan 8.210 nan 0.000 0.475 132 P HA -0.042 nan 4.420 nan 0.000 0.274 132 P C 0.674 178.083 177.300 0.182 0.000 1.237 132 P CA -0.255 62.886 63.100 0.067 0.000 0.793 132 P CB 0.904 32.581 31.700 -0.037 0.000 0.977 133 F N 2.472 122.398 119.950 -0.041 0.000 2.091 133 F HA -0.114 4.410 4.527 -0.005 0.000 0.299 133 F C 0.510 176.468 175.800 0.263 0.000 1.103 133 F CA 1.374 59.419 58.000 0.076 0.000 1.228 133 F CB -0.766 38.231 39.000 -0.006 0.000 0.984 133 F HN 0.347 nan 8.300 nan 0.000 0.477 134 F N -1.775 118.287 119.950 0.186 0.000 2.711 134 F HA 0.515 5.039 4.527 -0.004 0.000 0.313 134 F C -1.062 174.822 175.800 0.139 0.000 1.141 134 F CA -1.946 56.128 58.000 0.124 0.000 0.941 134 F CB 0.113 39.083 39.000 -0.051 0.000 1.349 134 F HN -0.401 nan 8.300 nan 0.000 0.464 135 D N 0.856 121.526 120.400 0.451 0.000 2.294 135 D HA 0.215 4.852 4.640 -0.005 0.000 0.250 135 D C -0.424 176.169 176.300 0.488 0.000 1.058 135 D CA -0.291 53.901 54.000 0.321 0.000 0.950 135 D CB 1.154 42.093 40.800 0.232 0.000 1.158 135 D HN 0.589 nan 8.370 nan 0.000 0.453 136 E N 0.212 120.595 120.200 0.305 0.000 2.565 136 E HA 0.123 4.470 4.350 -0.005 0.000 0.268 136 E C -0.392 176.399 176.600 0.317 0.000 1.000 136 E CA 0.871 57.425 56.400 0.256 0.000 0.964 136 E CB 0.220 29.991 29.700 0.118 0.000 0.955 136 E HN 0.304 nan 8.360 nan 0.000 0.459 137 F N -1.228 118.799 119.950 0.130 0.000 2.693 137 F HA 0.359 4.883 4.527 -0.004 0.000 0.309 137 F C -0.995 174.821 175.800 0.028 0.000 1.129 137 F CA -1.333 56.699 58.000 0.053 0.000 0.948 137 F CB 0.993 39.997 39.000 0.006 0.000 1.315 137 F HN 0.037 nan 8.300 nan 0.000 0.447 138 E N 2.000 122.313 120.200 0.188 0.000 2.290 138 E HA 0.517 4.865 4.350 -0.005 0.000 0.277 138 E C 0.597 177.226 176.600 0.047 0.000 1.035 138 E CA 1.030 57.461 56.400 0.051 0.000 0.873 138 E CB 0.701 30.442 29.700 0.068 0.000 1.029 138 E HN 1.179 nan 8.360 nan 0.000 0.419 139 G N 2.240 110.992 108.800 -0.081 0.000 2.548 139 G HA2 -0.125 3.833 3.960 -0.005 0.000 0.208 139 G HA3 -0.125 3.833 3.960 -0.005 0.000 0.208 139 G C -1.115 173.733 174.900 -0.087 0.000 1.308 139 G CA -0.178 44.877 45.100 -0.075 0.000 0.924 139 G HN 0.654 nan 8.290 nan 0.000 0.540 140 Y N -3.195 116.918 120.300 -0.311 0.000 2.818 140 Y HA 0.764 5.312 4.550 -0.004 0.000 0.341 140 Y C -1.490 174.133 175.900 -0.462 0.000 1.283 140 Y CA -2.176 55.783 58.100 -0.235 0.000 1.075 140 Y CB 0.669 39.053 38.460 -0.127 0.000 1.370 140 Y HN 0.970 nan 8.280 nan 0.000 0.448 141 F N 2.386 122.383 119.950 0.078 0.000 2.539 141 F HA 0.672 5.197 4.527 -0.004 0.000 0.318 141 F C -2.534 173.333 175.800 0.112 0.000 1.135 141 F CA -1.967 56.001 58.000 -0.053 0.000 0.915 141 F CB 2.090 41.058 39.000 -0.054 0.000 1.176 141 F HN 0.274 nan 8.300 nan 0.000 0.440 142 P HA 0.536 nan 4.420 nan 0.000 0.281 142 P C -1.116 176.278 177.300 0.156 0.000 1.249 142 P CA -0.272 62.964 63.100 0.226 0.000 0.810 142 P CB 1.906 33.723 31.700 0.195 0.000 1.008 143 L N 0.429 121.724 121.223 0.119 0.000 2.277 143 L HA 0.663 5.000 4.340 -0.005 0.000 0.254 143 L C 0.070 177.038 176.870 0.163 0.000 1.044 143 L CA -1.021 53.888 54.840 0.114 0.000 0.842 143 L CB 2.029 44.093 42.059 0.010 0.000 1.422 143 L HN 0.314 nan 8.230 nan 0.000 0.422 144 K N 1.115 121.642 120.400 0.212 0.000 2.507 144 K HA 0.476 4.793 4.320 -0.005 0.000 0.251 144 K C -1.640 175.079 176.600 0.198 0.000 0.943 144 K CA -0.736 55.655 56.287 0.173 0.000 0.794 144 K CB 2.125 34.686 32.500 0.100 0.000 1.188 144 K HN 0.438 nan 8.250 nan 0.000 0.428 145 L N 6.518 127.809 121.223 0.113 0.000 2.385 145 L HA 0.190 4.527 4.340 -0.005 0.000 0.281 145 L C 0.165 176.956 176.870 -0.133 0.000 1.106 145 L CA 0.319 55.075 54.840 -0.139 0.000 0.856 145 L CB 0.357 42.307 42.059 -0.181 0.000 1.186 145 L HN 0.877 nan 8.230 nan 0.000 0.453 146 L N 3.166 124.288 121.223 -0.169 0.000 2.249 146 L HA 0.263 4.600 4.340 -0.005 0.000 0.207 146 L C 0.693 177.475 176.870 -0.148 0.000 1.090 146 L CA 0.410 55.182 54.840 -0.113 0.000 0.802 146 L CB 0.034 42.049 42.059 -0.073 0.000 0.947 146 L HN 0.702 nan 8.230 nan 0.000 0.453 147 E N 0.655 120.712 120.200 -0.238 0.000 2.378 147 E HA 0.386 4.733 4.350 -0.005 0.000 0.283 147 E C -1.481 174.959 176.600 -0.267 0.000 0.979 147 E CA -0.535 55.743 56.400 -0.204 0.000 0.795 147 E CB 1.867 31.466 29.700 -0.167 0.000 1.221 147 E HN 0.069 nan 8.360 nan 0.000 0.428 148 M N 2.450 121.949 119.600 -0.169 0.000 2.327 148 M HA 0.657 5.134 4.480 -0.005 0.000 0.298 148 M C -1.091 175.178 176.300 -0.051 0.000 1.065 148 M CA -0.875 54.336 55.300 -0.149 0.000 0.916 148 M CB 2.551 35.072 32.600 -0.130 0.000 1.630 148 M HN 0.395 nan 8.290 nan 0.000 0.442 149 R N 1.719 122.224 120.500 0.008 0.000 2.548 149 R HA 0.495 4.832 4.340 -0.005 0.000 0.280 149 R C -1.525 174.812 176.300 0.062 0.000 1.061 149 R CA -0.660 55.474 56.100 0.056 0.000 0.915 149 R CB 2.652 33.029 30.300 0.129 0.000 1.210 149 R HN 0.963 nan 8.270 nan 0.000 0.442 150 R N 4.600 125.114 120.500 0.023 0.000 2.308 150 R HA 0.224 4.561 4.340 -0.005 0.000 0.305 150 R C 0.303 176.602 176.300 -0.002 0.000 1.053 150 R CA -0.122 55.984 56.100 0.011 0.000 0.957 150 R CB 0.690 30.987 30.300 -0.005 0.000 1.022 150 R HN 0.673 nan 8.270 nan 0.000 0.461 151 L N 2.861 124.076 121.223 -0.013 0.000 2.463 151 L HA 0.153 4.490 4.340 -0.005 0.000 0.219 151 L C -0.057 176.758 176.870 -0.091 0.000 1.088 151 L CA 0.086 54.892 54.840 -0.057 0.000 0.849 151 L CB -0.204 41.810 42.059 -0.075 0.000 1.012 151 L HN 0.696 nan 8.230 nan 0.000 0.468 152 N N -2.753 115.902 118.700 -0.076 0.000 2.825 152 N HA 0.118 4.855 4.740 -0.005 0.000 0.253 152 N C -0.106 175.375 175.510 -0.049 0.000 1.426 152 N CA -0.724 52.276 53.050 -0.084 0.000 0.851 152 N CB 0.709 39.115 38.487 -0.135 0.000 1.470 152 N HN -0.269 nan 8.380 nan 0.000 0.517 153 E N -0.572 119.606 120.200 -0.036 0.000 2.265 153 E HA -0.102 4.246 4.350 -0.005 0.000 0.196 153 E C 1.473 178.056 176.600 -0.029 0.000 0.996 153 E CA 0.913 57.298 56.400 -0.024 0.000 0.832 153 E CB -0.019 29.674 29.700 -0.012 0.000 0.756 153 E HN 0.564 nan 8.360 nan 0.000 0.491 154 R N -0.518 119.960 120.500 -0.036 0.000 2.148 154 R HA -0.036 4.301 4.340 -0.005 0.000 0.227 154 R C 1.129 177.395 176.300 -0.056 0.000 1.103 154 R CA 1.631 57.703 56.100 -0.046 0.000 0.983 154 R CB 0.046 30.318 30.300 -0.047 0.000 0.874 154 R HN 0.209 nan 8.270 nan 0.000 0.451 155 G N -1.642 107.131 108.800 -0.045 0.000 2.227 155 G HA2 -0.186 3.771 3.960 -0.005 0.000 0.168 155 G HA3 -0.186 3.771 3.960 -0.005 0.000 0.168 155 G C -0.137 174.752 174.900 -0.020 0.000 1.006 155 G CA -0.022 45.056 45.100 -0.037 0.000 0.684 155 G HN 0.310 nan 8.290 nan 0.000 0.489 156 T N 1.764 116.310 114.554 -0.014 0.000 2.871 156 T HA 0.405 4.753 4.350 -0.005 0.000 0.296 156 T C 0.426 175.146 174.700 0.034 0.000 0.998 156 T CA 0.657 62.769 62.100 0.021 0.000 1.162 156 T CB 0.705 69.575 68.868 0.002 0.000 0.947 156 T HN 0.312 nan 8.240 nan 0.000 0.536 157 L N 3.774 125.035 121.223 0.064 0.000 2.346 157 L HA 0.601 4.939 4.340 -0.005 0.000 0.276 157 L C -0.597 176.359 176.870 0.143 0.000 1.006 157 L CA -1.023 53.862 54.840 0.075 0.000 0.817 157 L CB 1.549 43.630 42.059 0.036 0.000 1.272 157 L HN 0.549 nan 8.230 nan 0.000 0.421 158 F N 4.670 124.601 119.950 -0.031 0.000 2.411 158 F HA 0.655 5.179 4.527 -0.005 0.000 0.352 158 F C -1.097 174.657 175.800 -0.076 0.000 1.123 158 F CA -0.642 57.335 58.000 -0.039 0.000 1.044 158 F CB 0.866 39.829 39.000 -0.061 0.000 1.135 158 F HN 0.157 nan 8.300 nan 0.000 0.461 159 L N 5.937 126.755 121.223 -0.675 0.000 2.386 159 L HA 0.533 4.870 4.340 -0.005 0.000 0.271 159 L C -0.872 175.481 176.870 -0.862 0.000 0.993 159 L CA -1.006 53.437 54.840 -0.661 0.000 0.819 159 L CB 2.198 44.036 42.059 -0.368 0.000 1.294 159 L HN 0.526 nan 8.230 nan 0.000 0.414 160 K N 2.244 122.178 120.400 -0.777 0.000 2.323 160 K HA 0.560 4.878 4.320 -0.005 0.000 0.259 160 K C -1.850 174.535 176.600 -0.358 0.000 0.947 160 K CA -0.456 55.524 56.287 -0.511 0.000 0.819 160 K CB 1.259 33.425 32.500 -0.556 0.000 1.109 160 K HN 0.401 nan 8.250 nan 0.000 0.429 161 Y N 0.633 120.929 120.300 -0.007 0.000 2.485 161 Y HA 0.324 4.871 4.550 -0.005 0.000 0.345 161 Y C 0.151 176.073 175.900 0.036 0.000 0.998 161 Y CA -0.710 57.395 58.100 0.009 0.000 1.059 161 Y CB 2.442 40.907 38.460 0.009 0.000 1.234 161 Y HN 0.478 nan 8.280 nan 0.000 0.461 162 S N 1.272 117.095 115.700 0.205 0.000 2.509 162 S HA 0.641 5.108 4.470 -0.005 0.000 0.297 162 S C -0.930 173.720 174.600 0.083 0.000 1.118 162 S CA -0.584 57.683 58.200 0.112 0.000 1.074 162 S CB 0.622 63.873 63.200 0.085 0.000 1.038 162 S HN 0.423 nan 8.310 nan 0.000 0.498 163 V N 4.886 124.808 119.914 0.013 0.000 2.732 163 V HA 0.401 4.519 4.120 -0.005 0.000 0.297 163 V C 0.623 176.747 176.094 0.050 0.000 1.060 163 V CA 0.179 62.478 62.300 -0.003 0.000 1.038 163 V CB 0.668 32.419 31.823 -0.120 0.000 1.003 163 V HN 1.153 nan 8.190 nan 0.000 0.481 164 E N 0.000 120.255 120.200 0.091 0.000 2.725 164 E HA 0.000 4.347 4.350 -0.005 0.000 0.291 164 E CA 0.000 56.447 56.400 0.078 0.000 0.976 164 E CB 0.000 29.735 29.700 0.058 0.000 0.812 164 E HN 0.000 nan 8.360 nan 0.000 0.440