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 1y6k_1_L DATA FIRST_RESID 12 DATA SEQUENCE cTHFPGNLPN MLRDLRDAFS RVKTFFQMKD QLDNLLLKES LLEDFKGYLG DATA SEQUENCE cQALSEMIQF YLEEVMPQAE NQDPDIKAHV NSLGENLKTL RLRLRRcHRF DATA SEQUENCE LPcENKSKAV EQVKNAFNKL QEKGIYKAMS EFDIFINYIE AYMTM 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 12 c HA 0.000 nan 4.570 nan 0.000 0.325 12 c C 0.000 174.004 174.090 -0.144 0.000 1.270 12 c CA 0.000 56.148 56.329 -0.301 0.000 1.963 12 c CB 0.000 42.306 42.510 -0.341 0.000 2.134 13 T N 2.775 117.278 114.554 -0.085 0.000 3.256 13 T HA 0.271 4.607 4.350 -0.024 0.000 0.249 13 T C 0.941 175.760 174.700 0.197 0.000 0.975 13 T CA 0.794 62.930 62.100 0.059 0.000 1.011 13 T CB -0.442 68.486 68.868 0.100 0.000 1.127 13 T HN 1.904 nan 8.240 nan 0.000 0.543 14 H N 1.485 120.542 119.070 -0.021 0.000 3.906 14 H HA -0.262 4.280 4.556 -0.022 0.000 0.179 14 H C 0.052 175.481 175.328 0.168 0.000 0.941 14 H CA 1.349 57.415 56.048 0.030 0.000 1.232 14 H CB -2.049 27.735 29.762 0.038 0.000 1.037 14 H HN 0.741 nan 8.280 nan 0.000 0.362 15 F N -0.815 119.198 119.950 0.106 0.000 2.572 15 F HA -0.183 4.327 4.527 -0.028 0.000 0.282 15 F C -1.437 174.446 175.800 0.140 0.000 1.047 15 F CA 0.013 58.066 58.000 0.089 0.000 1.022 15 F CB -0.478 38.565 39.000 0.071 0.000 1.226 15 F HN 0.285 nan 8.300 nan 0.000 0.827 16 P HA -0.102 nan 4.420 nan 0.000 0.217 16 P C 0.761 178.188 177.300 0.211 0.000 1.148 16 P CA 2.193 65.531 63.100 0.398 0.000 0.828 16 P CB 0.203 32.043 31.700 0.234 0.000 0.783 17 G N -0.619 108.250 108.800 0.116 0.000 2.906 17 G HA2 -0.100 3.846 3.960 -0.024 0.000 0.235 17 G HA3 -0.100 3.846 3.960 -0.024 0.000 0.235 17 G C -0.220 174.626 174.900 -0.090 0.000 3.666 17 G CA -0.398 44.696 45.100 -0.010 0.000 0.647 17 G HN 0.291 nan 8.290 nan 0.000 0.417 18 N N 0.164 118.718 118.700 -0.244 0.000 2.205 18 N HA 0.142 4.868 4.740 -0.024 0.000 0.201 18 N C 1.818 177.106 175.510 -0.370 0.000 1.128 18 N CA -0.351 52.561 53.050 -0.229 0.000 0.867 18 N CB 0.279 38.703 38.487 -0.104 0.000 0.996 18 N HN 0.422 nan 8.380 nan 0.000 0.503 19 L N 1.706 122.613 121.223 -0.526 0.000 2.056 19 L HA 0.005 4.330 4.340 -0.024 0.000 0.207 19 L C -0.664 176.063 176.870 -0.238 0.000 1.078 19 L CA 1.045 55.617 54.840 -0.447 0.000 0.749 19 L CB -1.314 40.454 42.059 -0.485 0.000 0.901 19 L HN 0.146 nan 8.230 nan 0.000 0.433 20 P HA -0.269 nan 4.420 nan 0.000 0.216 20 P C 0.962 178.208 177.300 -0.090 0.000 1.167 20 P CA 2.087 65.120 63.100 -0.112 0.000 0.914 20 P CB -0.224 31.428 31.700 -0.080 0.000 0.793 21 N N -0.776 117.875 118.700 -0.083 0.000 2.322 21 N HA -0.162 4.564 4.740 -0.024 0.000 0.189 21 N C 1.813 177.289 175.510 -0.056 0.000 1.012 21 N CA 1.428 54.444 53.050 -0.057 0.000 0.880 21 N CB -0.576 37.882 38.487 -0.048 0.000 0.967 21 N HN 0.146 nan 8.380 nan 0.000 0.439 22 M N -1.034 118.517 119.600 -0.081 0.000 2.388 22 M HA 0.022 4.487 4.480 -0.024 0.000 0.265 22 M C 1.603 177.865 176.300 -0.063 0.000 1.088 22 M CA 0.599 55.859 55.300 -0.068 0.000 1.134 22 M CB 0.047 32.596 32.600 -0.086 0.000 1.384 22 M HN 0.173 nan 8.290 nan 0.000 0.447 23 L N -0.314 120.863 121.223 -0.075 0.000 2.095 23 L HA -0.098 4.228 4.340 -0.024 0.000 0.204 23 L C 2.677 179.524 176.870 -0.038 0.000 1.080 23 L CA 0.981 55.782 54.840 -0.064 0.000 0.759 23 L CB -0.557 41.457 42.059 -0.076 0.000 0.914 23 L HN 0.276 nan 8.230 nan 0.000 0.439 24 R N 0.374 120.854 120.500 -0.034 0.000 2.105 24 R HA -0.209 4.117 4.340 -0.024 0.000 0.239 24 R C 1.751 178.046 176.300 -0.008 0.000 1.135 24 R CA 1.989 58.079 56.100 -0.016 0.000 0.967 24 R CB -0.191 30.098 30.300 -0.018 0.000 0.861 24 R HN 0.263 nan 8.270 nan 0.000 0.442 25 D N 0.434 120.825 120.400 -0.015 0.000 2.144 25 D HA -0.158 4.468 4.640 -0.024 0.000 0.199 25 D C 1.737 178.038 176.300 0.001 0.000 0.984 25 D CA 0.822 54.817 54.000 -0.007 0.000 0.834 25 D CB -0.106 40.687 40.800 -0.012 0.000 0.955 25 D HN 0.166 nan 8.370 nan 0.000 0.465 26 L N 0.854 122.072 121.223 -0.008 0.000 2.044 26 L HA -0.040 4.286 4.340 -0.024 0.000 0.205 26 L C 2.183 179.076 176.870 0.039 0.000 1.075 26 L CA 1.570 56.407 54.840 -0.005 0.000 0.747 26 L CB -0.335 41.699 42.059 -0.042 0.000 0.903 26 L HN -0.116 nan 8.230 nan 0.000 0.435 27 R N -0.498 120.028 120.500 0.043 0.000 2.070 27 R HA -0.150 4.176 4.340 -0.024 0.000 0.233 27 R C 1.912 178.282 176.300 0.118 0.000 1.137 27 R CA 1.523 57.690 56.100 0.111 0.000 0.945 27 R CB -0.678 29.667 30.300 0.075 0.000 0.845 27 R HN 0.394 nan 8.270 nan 0.000 0.430 28 D N 0.631 121.064 120.400 0.054 0.000 2.190 28 D HA -0.168 4.458 4.640 -0.024 0.000 0.200 28 D C 1.726 178.043 176.300 0.029 0.000 0.992 28 D CA 1.539 55.555 54.000 0.027 0.000 0.854 28 D CB -0.081 40.724 40.800 0.008 0.000 0.936 28 D HN 0.318 nan 8.370 nan 0.000 0.462 29 A N 0.349 123.202 122.820 0.055 0.000 1.897 29 A HA -0.118 4.188 4.320 -0.024 0.000 0.215 29 A C 1.999 179.652 177.584 0.116 0.000 1.181 29 A CA 0.575 52.649 52.037 0.061 0.000 0.620 29 A CB -0.748 18.287 19.000 0.059 0.000 0.821 29 A HN 0.201 nan 8.150 nan 0.000 0.443 30 F N 2.288 122.233 119.950 -0.009 0.000 2.134 30 F HA -0.170 4.344 4.527 -0.022 0.000 0.299 30 F C 2.703 178.527 175.800 0.039 0.000 1.097 30 F CA 1.647 59.653 58.000 0.009 0.000 1.264 30 F CB -0.626 38.364 39.000 -0.017 0.000 1.001 30 F HN 0.320 nan 8.300 nan 0.000 0.479 31 S N 0.848 116.454 115.700 -0.157 0.000 2.402 31 S HA -0.239 4.217 4.470 -0.024 0.000 0.233 31 S C 1.991 176.463 174.600 -0.213 0.000 1.030 31 S CA 1.008 59.060 58.200 -0.248 0.000 1.003 31 S CB -0.732 62.410 63.200 -0.097 0.000 0.813 31 S HN 0.422 nan 8.310 nan 0.000 0.477 32 R N 1.244 121.664 120.500 -0.135 0.000 2.285 32 R HA 0.070 4.395 4.340 -0.024 0.000 0.213 32 R C 1.843 178.097 176.300 -0.077 0.000 1.068 32 R CA 1.205 57.230 56.100 -0.125 0.000 1.004 32 R CB -0.918 29.303 30.300 -0.130 0.000 0.873 32 R HN 0.736 nan 8.270 nan 0.000 0.467 33 V N -4.104 115.769 119.914 -0.069 0.000 3.392 33 V HA 0.231 4.337 4.120 -0.024 0.000 0.294 33 V C 1.808 177.938 176.094 0.059 0.000 1.561 33 V CA -0.351 62.007 62.300 0.097 0.000 1.056 33 V CB 0.361 32.416 31.823 0.385 0.000 0.882 33 V HN -0.094 nan 8.190 nan 0.000 0.440 34 K N 1.569 121.750 120.400 -0.365 0.000 2.020 34 K HA -0.179 4.127 4.320 -0.024 0.000 0.212 34 K C 1.995 178.555 176.600 -0.068 0.000 1.050 34 K CA 2.624 58.613 56.287 -0.497 0.000 0.929 34 K CB -0.401 31.729 32.500 -0.618 0.000 0.714 34 K HN 0.567 nan 8.250 nan 0.000 0.443 35 T N 0.756 115.283 114.554 -0.045 0.000 2.777 35 T HA -0.138 4.197 4.350 -0.024 0.000 0.266 35 T C 1.402 176.117 174.700 0.025 0.000 1.040 35 T CA 1.342 63.442 62.100 -0.000 0.000 1.141 35 T CB -0.398 68.461 68.868 -0.015 0.000 0.868 35 T HN 0.297 nan 8.240 nan 0.000 0.444 36 F N 1.376 121.247 119.950 -0.131 0.000 2.043 36 F HA -0.174 4.339 4.527 -0.024 0.000 0.297 36 F C 1.701 177.347 175.800 -0.258 0.000 1.121 36 F CA 1.590 59.435 58.000 -0.259 0.000 1.199 36 F CB -0.437 38.283 39.000 -0.467 0.000 0.968 36 F HN 0.113 nan 8.300 nan 0.000 0.478 37 F N 0.288 120.416 119.950 0.297 0.000 2.259 37 F HA -0.088 4.426 4.527 -0.022 0.000 0.298 37 F C 2.435 178.283 175.800 0.080 0.000 1.088 37 F CA 1.091 59.211 58.000 0.200 0.000 1.358 37 F CB -0.937 38.243 39.000 0.300 0.000 1.040 37 F HN 0.060 nan 8.300 nan 0.000 0.505 38 Q N -0.600 119.340 119.800 0.234 0.000 2.378 38 Q HA -0.058 4.268 4.340 -0.024 0.000 0.205 38 Q C 2.056 178.085 176.000 0.048 0.000 0.954 38 Q CA 0.817 56.706 55.803 0.143 0.000 0.901 38 Q CB -0.088 28.723 28.738 0.122 0.000 0.981 38 Q HN 0.498 nan 8.270 nan 0.000 0.483 39 M N -0.382 119.205 119.600 -0.021 0.000 2.394 39 M HA -0.041 4.425 4.480 -0.024 0.000 0.266 39 M C 1.877 178.115 176.300 -0.102 0.000 1.098 39 M CA 0.694 55.949 55.300 -0.075 0.000 1.149 39 M CB 0.228 32.750 32.600 -0.130 0.000 1.369 39 M HN -0.091 nan 8.290 nan 0.000 0.450 40 K N 0.543 120.858 120.400 -0.141 0.000 2.062 40 K HA -0.057 4.249 4.320 -0.024 0.000 0.205 40 K C 0.076 176.672 176.600 -0.007 0.000 1.051 40 K CA 0.968 57.177 56.287 -0.130 0.000 0.941 40 K CB -0.448 31.938 32.500 -0.190 0.000 0.719 40 K HN 0.176 nan 8.250 nan 0.000 0.440 41 D N 1.323 121.759 120.400 0.060 0.000 2.352 41 D HA 0.012 4.638 4.640 -0.024 0.000 0.245 41 D C 0.599 176.925 176.300 0.044 0.000 1.224 41 D CA 0.215 54.260 54.000 0.075 0.000 0.879 41 D CB 0.769 41.640 40.800 0.118 0.000 1.057 41 D HN -0.092 nan 8.370 nan 0.000 0.491 42 Q N 2.413 122.229 119.800 0.028 0.000 2.356 42 Q HA 0.122 4.448 4.340 -0.024 0.000 0.205 42 Q C 0.000 176.012 176.000 0.020 0.000 0.901 42 Q CA -0.031 55.782 55.803 0.017 0.000 0.938 42 Q CB 0.379 29.120 28.738 0.005 0.000 1.081 42 Q HN 0.451 nan 8.270 nan 0.000 0.517 43 L N 1.179 122.418 121.223 0.027 0.000 2.453 43 L HA 0.072 4.398 4.340 -0.024 0.000 0.261 43 L C 0.990 177.875 176.870 0.025 0.000 1.179 43 L CA 0.698 55.552 54.840 0.024 0.000 0.813 43 L CB 0.438 42.512 42.059 0.026 0.000 1.110 43 L HN -0.073 nan 8.230 nan 0.000 0.466 44 D N -0.551 119.861 120.400 0.019 0.000 2.469 44 D HA 0.055 4.681 4.640 -0.024 0.000 0.215 44 D C -0.147 176.162 176.300 0.014 0.000 1.154 44 D CA 0.005 54.016 54.000 0.018 0.000 0.832 44 D CB 0.164 40.972 40.800 0.013 0.000 1.008 44 D HN 0.616 nan 8.370 nan 0.000 0.506 45 N N 1.260 119.968 118.700 0.013 0.000 2.515 45 N HA 0.120 4.845 4.740 -0.024 0.000 0.279 45 N C -0.138 175.378 175.510 0.010 0.000 1.164 45 N CA -0.517 52.537 53.050 0.008 0.000 0.982 45 N CB 2.029 40.519 38.487 0.005 0.000 1.170 45 N HN -0.059 nan 8.380 nan 0.000 0.474 46 L N 1.309 122.533 121.223 0.002 0.000 2.331 46 L HA 0.192 4.518 4.340 -0.024 0.000 0.278 46 L C 1.046 177.914 176.870 -0.004 0.000 1.106 46 L CA -0.230 54.610 54.840 -0.000 0.000 0.824 46 L CB 0.552 42.605 42.059 -0.010 0.000 1.142 46 L HN 0.686 nan 8.230 nan 0.000 0.443 47 L N 4.068 125.292 121.223 0.002 0.000 2.189 47 L HA 0.171 4.497 4.340 -0.024 0.000 0.199 47 L C 0.708 177.565 176.870 -0.022 0.000 1.074 47 L CA 0.344 55.182 54.840 -0.002 0.000 0.783 47 L CB 0.185 42.255 42.059 0.019 0.000 0.955 47 L HN 0.548 nan 8.230 nan 0.000 0.460 48 L N 2.938 124.150 121.223 -0.018 0.000 2.384 48 L HA 0.076 4.402 4.340 -0.024 0.000 0.258 48 L C 0.109 176.936 176.870 -0.071 0.000 1.266 48 L CA -0.336 54.476 54.840 -0.047 0.000 1.162 48 L CB -0.229 41.812 42.059 -0.030 0.000 1.375 48 L HN 0.089 nan 8.230 nan 0.000 0.420 49 K N 1.392 121.749 120.400 -0.071 0.000 2.455 49 K HA -0.119 4.187 4.320 -0.024 0.000 0.269 49 K C 1.051 177.593 176.600 -0.096 0.000 0.972 49 K CA 0.156 56.401 56.287 -0.070 0.000 0.938 49 K CB 0.629 33.092 32.500 -0.060 0.000 0.931 49 K HN 0.395 nan 8.250 nan 0.000 0.507 50 E N 1.131 121.282 120.200 -0.081 0.000 2.516 50 E HA -0.123 4.213 4.350 -0.024 0.000 0.199 50 E C 1.129 177.673 176.600 -0.093 0.000 1.069 50 E CA 0.512 56.856 56.400 -0.094 0.000 0.876 50 E CB 0.279 29.940 29.700 -0.066 0.000 0.843 50 E HN 0.593 nan 8.360 nan 0.000 0.530 51 S N 0.213 115.864 115.700 -0.082 0.000 2.383 51 S HA -0.165 4.291 4.470 -0.024 0.000 0.227 51 S C 1.969 176.520 174.600 -0.082 0.000 1.026 51 S CA 0.530 58.690 58.200 -0.067 0.000 0.981 51 S CB -0.258 62.909 63.200 -0.055 0.000 0.818 51 S HN 0.312 nan 8.310 nan 0.000 0.472 52 L N 0.779 121.923 121.223 -0.130 0.000 2.131 52 L HA 0.152 4.478 4.340 -0.024 0.000 0.210 52 L C 2.230 178.894 176.870 -0.343 0.000 1.092 52 L CA 1.295 56.016 54.840 -0.199 0.000 0.759 52 L CB -0.784 41.112 42.059 -0.272 0.000 0.903 52 L HN 0.414 nan 8.230 nan 0.000 0.435 53 L N -0.666 120.372 121.223 -0.308 0.000 2.027 53 L HA -0.134 4.192 4.340 -0.024 0.000 0.206 53 L C 2.423 179.254 176.870 -0.066 0.000 1.074 53 L CA 1.659 56.337 54.840 -0.269 0.000 0.745 53 L CB -0.817 41.138 42.059 -0.174 0.000 0.898 53 L HN 0.248 nan 8.230 nan 0.000 0.433 54 E N -0.064 120.108 120.200 -0.047 0.000 2.118 54 E HA -0.250 4.086 4.350 -0.024 0.000 0.195 54 E C 1.946 178.567 176.600 0.035 0.000 0.992 54 E CA 1.566 57.961 56.400 -0.008 0.000 0.804 54 E CB -0.473 29.210 29.700 -0.029 0.000 0.741 54 E HN 0.577 nan 8.360 nan 0.000 0.458 55 D N -0.193 120.244 120.400 0.062 0.000 2.117 55 D HA -0.124 4.502 4.640 -0.024 0.000 0.197 55 D C 1.496 177.951 176.300 0.259 0.000 0.987 55 D CA 0.619 54.697 54.000 0.130 0.000 0.829 55 D CB -0.239 40.658 40.800 0.161 0.000 0.961 55 D HN 0.090 nan 8.370 nan 0.000 0.460 56 F N 0.835 120.779 119.950 -0.010 0.000 2.408 56 F HA -0.014 4.500 4.527 -0.022 0.000 0.300 56 F C 1.876 177.683 175.800 0.012 0.000 1.090 56 F CA 0.892 58.896 58.000 0.007 0.000 1.427 56 F CB -0.226 38.777 39.000 0.006 0.000 1.070 56 F HN -0.018 nan 8.300 nan 0.000 0.549 57 K N -0.957 119.551 120.400 0.181 0.000 2.354 57 K HA 0.213 4.518 4.320 -0.024 0.000 0.194 57 K C 1.405 178.033 176.600 0.045 0.000 1.038 57 K CA 0.267 56.612 56.287 0.097 0.000 1.052 57 K CB 0.138 32.678 32.500 0.067 0.000 0.861 57 K HN 0.157 nan 8.250 nan 0.000 0.535 58 G N 0.665 109.474 108.800 0.015 0.000 2.616 58 G HA2 0.009 3.955 3.960 -0.024 0.000 0.268 58 G HA3 0.009 3.955 3.960 -0.024 0.000 0.268 58 G C 0.057 174.947 174.900 -0.017 0.000 1.213 58 G CA -0.434 44.608 45.100 -0.097 0.000 0.926 58 G HN 0.294 nan 8.290 nan 0.000 0.523 59 Y N -1.179 119.140 120.300 0.032 0.000 2.581 59 Y HA 0.474 5.008 4.550 -0.027 0.000 0.346 59 Y C 0.853 176.765 175.900 0.021 0.000 1.147 59 Y CA -0.913 57.202 58.100 0.023 0.000 1.353 59 Y CB -0.444 38.026 38.460 0.017 0.000 1.187 59 Y HN 0.156 nan 8.280 nan 0.000 0.505 60 L N -0.543 120.783 121.223 0.171 0.000 3.086 60 L HA 0.361 4.686 4.340 -0.024 0.000 0.274 60 L C 2.171 179.075 176.870 0.055 0.000 1.184 60 L CA 0.201 55.117 54.840 0.127 0.000 1.002 60 L CB 0.362 42.475 42.059 0.090 0.000 1.383 60 L HN 0.464 nan 8.230 nan 0.000 0.582 61 G N 0.421 109.249 108.800 0.047 0.000 2.599 61 G HA2 -0.396 3.550 3.960 -0.024 0.000 0.219 61 G HA3 -0.396 3.550 3.960 -0.024 0.000 0.219 61 G C 1.662 176.481 174.900 -0.135 0.000 1.193 61 G CA 1.404 46.488 45.100 -0.027 0.000 0.778 61 G HN 0.437 nan 8.290 nan 0.000 0.589 62 c N -0.316 118.250 118.600 -0.057 0.000 2.393 62 c HA -0.126 4.430 4.570 -0.024 0.000 0.276 62 c C 2.875 176.917 174.090 -0.080 0.000 1.215 62 c CA 1.959 58.249 56.329 -0.064 0.000 1.743 62 c CB -0.878 41.633 42.510 0.002 0.000 2.044 62 c HN 0.579 nan 8.230 nan 0.000 0.464 63 Q N 0.806 120.587 119.800 -0.033 0.000 2.124 63 Q HA -0.039 4.287 4.340 -0.024 0.000 0.202 63 Q C 2.135 178.112 176.000 -0.038 0.000 0.977 63 Q CA 2.493 58.286 55.803 -0.018 0.000 0.850 63 Q CB -0.523 28.224 28.738 0.016 0.000 0.901 63 Q HN 0.717 nan 8.270 nan 0.000 0.429 64 A N -0.085 122.698 122.820 -0.063 0.000 1.898 64 A HA -0.118 4.188 4.320 -0.024 0.000 0.216 64 A C 1.951 179.437 177.584 -0.163 0.000 1.181 64 A CA 1.431 53.452 52.037 -0.026 0.000 0.620 64 A CB -0.783 18.274 19.000 0.096 0.000 0.819 64 A HN 0.461 nan 8.150 nan 0.000 0.442 65 L N 0.217 121.134 121.223 -0.511 0.000 2.056 65 L HA -0.069 4.257 4.340 -0.024 0.000 0.207 65 L C 2.444 179.223 176.870 -0.151 0.000 1.078 65 L CA 2.554 57.053 54.840 -0.567 0.000 0.749 65 L CB -0.841 40.836 42.059 -0.635 0.000 0.901 65 L HN 0.310 nan 8.230 nan 0.000 0.433 66 S N -0.409 115.235 115.700 -0.093 0.000 2.368 66 S HA -0.176 4.280 4.470 -0.024 0.000 0.225 66 S C 1.753 176.374 174.600 0.036 0.000 1.030 66 S CA 1.412 59.603 58.200 -0.014 0.000 0.999 66 S CB -0.349 62.846 63.200 -0.008 0.000 0.844 66 S HN 0.550 nan 8.310 nan 0.000 0.459 67 E N 0.706 120.928 120.200 0.038 0.000 2.077 67 E HA -0.113 4.223 4.350 -0.024 0.000 0.193 67 E C 2.091 178.780 176.600 0.148 0.000 0.989 67 E CA 1.020 57.465 56.400 0.074 0.000 0.800 67 E CB -0.167 29.560 29.700 0.045 0.000 0.746 67 E HN 0.334 nan 8.360 nan 0.000 0.452 68 M N 0.382 120.092 119.600 0.184 0.000 2.067 68 M HA -0.137 4.329 4.480 -0.024 0.000 0.260 68 M C 2.424 178.939 176.300 0.357 0.000 1.069 68 M CA 1.396 56.888 55.300 0.320 0.000 1.117 68 M CB -0.871 31.977 32.600 0.414 0.000 1.334 68 M HN 0.150 nan 8.290 nan 0.000 0.407 69 I N -0.178 120.532 120.570 0.235 0.000 2.194 69 I HA -0.336 3.820 4.170 -0.024 0.000 0.246 69 I C 2.619 178.837 176.117 0.168 0.000 1.093 69 I CA 1.207 62.616 61.300 0.182 0.000 1.355 69 I CB -0.643 37.410 38.000 0.088 0.000 1.046 69 I HN 0.347 nan 8.210 nan 0.000 0.413 70 Q N 0.257 120.145 119.800 0.147 0.000 2.050 70 Q HA -0.210 4.116 4.340 -0.024 0.000 0.202 70 Q C 2.157 178.246 176.000 0.148 0.000 0.980 70 Q CA 1.730 57.606 55.803 0.121 0.000 0.840 70 Q CB -0.633 28.166 28.738 0.101 0.000 0.898 70 Q HN 0.481 nan 8.270 nan 0.000 0.424 71 F N 0.510 120.476 119.950 0.027 0.000 2.065 71 F HA -0.297 4.216 4.527 -0.024 0.000 0.298 71 F C 2.004 177.772 175.800 -0.054 0.000 1.112 71 F CA 1.471 59.448 58.000 -0.039 0.000 1.212 71 F CB -0.809 38.137 39.000 -0.091 0.000 0.975 71 F HN 0.034 nan 8.300 nan 0.000 0.476 72 Y N 0.554 120.725 120.300 -0.214 0.000 2.097 72 Y HA -0.226 4.309 4.550 -0.025 0.000 0.282 72 Y C 2.463 178.226 175.900 -0.228 0.000 1.152 72 Y CA 2.198 60.102 58.100 -0.328 0.000 1.136 72 Y CB -0.921 37.456 38.460 -0.139 0.000 0.975 72 Y HN 0.060 nan 8.280 nan 0.000 0.498 73 L N -0.663 120.600 121.223 0.066 0.000 2.131 73 L HA -0.197 4.128 4.340 -0.024 0.000 0.210 73 L C 2.031 178.892 176.870 -0.015 0.000 1.092 73 L CA 1.508 56.361 54.840 0.022 0.000 0.759 73 L CB -0.377 41.703 42.059 0.036 0.000 0.903 73 L HN 0.310 nan 8.230 nan 0.000 0.435 74 E N -0.656 119.525 120.200 -0.032 0.000 2.132 74 E HA -0.051 4.284 4.350 -0.024 0.000 0.193 74 E C 1.838 178.397 176.600 -0.068 0.000 0.951 74 E CA 0.427 56.809 56.400 -0.029 0.000 0.843 74 E CB 0.258 29.964 29.700 0.010 0.000 0.807 74 E HN 0.490 nan 8.360 nan 0.000 0.467 75 E N 0.552 120.660 120.200 -0.153 0.000 2.052 75 E HA -0.035 4.300 4.350 -0.024 0.000 0.192 75 E C 2.249 178.684 176.600 -0.275 0.000 0.958 75 E CA 0.461 56.745 56.400 -0.193 0.000 0.835 75 E CB 0.112 29.706 29.700 -0.177 0.000 0.811 75 E HN -0.077 nan 8.360 nan 0.000 0.462 76 V N 2.042 121.631 119.914 -0.542 0.000 2.215 76 V HA -0.354 3.752 4.120 -0.024 0.000 0.246 76 V C 2.479 178.470 176.094 -0.171 0.000 1.047 76 V CA 2.140 64.186 62.300 -0.423 0.000 0.999 76 V CB -0.626 30.801 31.823 -0.660 0.000 0.635 76 V HN 0.314 nan 8.190 nan 0.000 0.450 77 M N -0.349 119.192 119.600 -0.098 0.000 2.106 77 M HA -0.166 4.300 4.480 -0.024 0.000 0.259 77 M C 0.006 176.291 176.300 -0.025 0.000 1.068 77 M CA 2.434 57.714 55.300 -0.033 0.000 1.100 77 M CB -1.738 30.859 32.600 -0.005 0.000 1.351 77 M HN 0.306 nan 8.290 nan 0.000 0.404 78 P HA -0.146 nan 4.420 nan 0.000 0.217 78 P C 1.163 178.456 177.300 -0.012 0.000 1.150 78 P CA 1.230 64.317 63.100 -0.022 0.000 0.832 78 P CB -0.108 31.575 31.700 -0.028 0.000 0.787 79 Q N -1.273 118.513 119.800 -0.023 0.000 2.230 79 Q HA 0.009 4.334 4.340 -0.024 0.000 0.202 79 Q C 2.001 178.020 176.000 0.032 0.000 0.963 79 Q CA 1.269 57.071 55.803 -0.002 0.000 0.866 79 Q CB -0.362 28.366 28.738 -0.015 0.000 0.931 79 Q HN 0.201 nan 8.270 nan 0.000 0.452 80 A N 1.038 123.883 122.820 0.043 0.000 1.911 80 A HA -0.090 4.216 4.320 -0.024 0.000 0.212 80 A C 1.758 179.406 177.584 0.106 0.000 1.189 80 A CA 0.560 52.669 52.037 0.120 0.000 0.639 80 A CB -0.101 18.987 19.000 0.146 0.000 0.839 80 A HN 0.205 nan 8.150 nan 0.000 0.449 81 E N 0.012 120.248 120.200 0.059 0.000 2.085 81 E HA -0.247 4.089 4.350 -0.024 0.000 0.194 81 E C 1.919 178.522 176.600 0.005 0.000 0.994 81 E CA 1.493 57.907 56.400 0.023 0.000 0.801 81 E CB -0.196 29.508 29.700 0.008 0.000 0.743 81 E HN 0.651 nan 8.360 nan 0.000 0.453 82 N N 0.824 119.531 118.700 0.013 0.000 2.092 82 N HA -0.203 4.523 4.740 -0.024 0.000 0.189 82 N C 1.843 177.363 175.510 0.017 0.000 1.040 82 N CA 1.386 54.440 53.050 0.008 0.000 0.845 82 N CB -0.088 38.404 38.487 0.008 0.000 1.017 82 N HN 0.061 nan 8.380 nan 0.000 0.426 83 Q N -0.575 119.248 119.800 0.037 0.000 2.173 83 Q HA -0.152 4.173 4.340 -0.024 0.000 0.208 83 Q C -0.623 175.409 176.000 0.054 0.000 0.989 83 Q CA 1.513 57.347 55.803 0.052 0.000 0.872 83 Q CB 0.044 28.829 28.738 0.079 0.000 0.909 83 Q HN 0.370 nan 8.270 nan 0.000 0.420 84 D N -1.072 119.356 120.400 0.047 0.000 2.405 84 D HA 0.173 4.799 4.640 -0.024 0.000 0.264 84 D C -2.215 174.043 176.300 -0.070 0.000 1.240 84 D CA -1.480 52.532 54.000 0.019 0.000 0.893 84 D CB 1.496 42.348 40.800 0.086 0.000 1.198 84 D HN 0.055 nan 8.370 nan 0.000 0.514 85 P HA -0.173 nan 4.420 nan 0.000 0.221 85 P C 1.043 178.239 177.300 -0.174 0.000 1.141 85 P CA 0.962 64.003 63.100 -0.098 0.000 0.794 85 P CB 0.459 32.122 31.700 -0.062 0.000 0.764 86 D N -0.303 119.988 120.400 -0.181 0.000 2.170 86 D HA -0.196 4.430 4.640 -0.024 0.000 0.193 86 D C 1.340 177.371 176.300 -0.448 0.000 1.004 86 D CA 1.533 55.388 54.000 -0.242 0.000 0.860 86 D CB -0.303 40.383 40.800 -0.190 0.000 0.931 86 D HN 0.351 nan 8.370 nan 0.000 0.448 87 I N -2.164 118.084 120.570 -0.535 0.000 4.154 87 I HA 0.206 4.362 4.170 -0.024 0.000 0.334 87 I C 1.542 177.445 176.117 -0.357 0.000 1.371 87 I CA -0.667 60.259 61.300 -0.624 0.000 1.110 87 I CB -0.151 37.485 38.000 -0.608 0.000 1.085 87 I HN -0.273 nan 8.210 nan 0.000 0.398 88 K N 2.001 122.252 120.400 -0.248 0.000 2.242 88 K HA -0.213 4.093 4.320 -0.024 0.000 0.206 88 K C 1.902 178.442 176.600 -0.099 0.000 1.045 88 K CA 1.830 58.045 56.287 -0.121 0.000 0.930 88 K CB 0.035 32.479 32.500 -0.093 0.000 0.726 88 K HN 0.569 nan 8.250 nan 0.000 0.462 89 A N 0.143 122.861 122.820 -0.169 0.000 1.844 89 A HA -0.066 4.239 4.320 -0.024 0.000 0.212 89 A C 1.605 179.215 177.584 0.043 0.000 1.221 89 A CA 1.185 53.184 52.037 -0.065 0.000 0.607 89 A CB -0.864 18.100 19.000 -0.060 0.000 0.878 89 A HN 0.523 nan 8.150 nan 0.000 0.451 90 H N -0.686 118.368 119.070 -0.027 0.000 2.431 90 H HA -0.135 4.406 4.556 -0.024 0.000 0.297 90 H C 1.934 177.278 175.328 0.026 0.000 1.115 90 H CA 1.030 57.072 56.048 -0.010 0.000 1.277 90 H CB -0.114 29.626 29.762 -0.036 0.000 1.372 90 H HN 0.294 nan 8.280 nan 0.000 0.516 91 V N 1.027 121.019 119.914 0.131 0.000 2.407 91 V HA -0.207 3.899 4.120 -0.024 0.000 0.245 91 V C 2.344 178.474 176.094 0.061 0.000 1.041 91 V CA 1.468 63.835 62.300 0.111 0.000 1.040 91 V CB -0.408 31.477 31.823 0.105 0.000 0.671 91 V HN 0.552 nan 8.190 nan 0.000 0.455 92 N N 0.663 119.386 118.700 0.039 0.000 2.149 92 N HA -0.165 4.560 4.740 -0.024 0.000 0.188 92 N C 1.906 177.434 175.510 0.030 0.000 1.019 92 N CA 1.894 54.959 53.050 0.024 0.000 0.857 92 N CB 0.016 38.511 38.487 0.013 0.000 0.997 92 N HN 0.460 nan 8.380 nan 0.000 0.426 93 S N 1.137 116.865 115.700 0.047 0.000 2.359 93 S HA -0.143 4.313 4.470 -0.024 0.000 0.224 93 S C 1.925 176.546 174.600 0.035 0.000 1.035 93 S CA 0.783 59.009 58.200 0.043 0.000 1.018 93 S CB -0.423 62.812 63.200 0.058 0.000 0.876 93 S HN 0.300 nan 8.310 nan 0.000 0.448 94 L N 2.295 123.546 121.223 0.047 0.000 2.012 94 L HA -0.019 4.307 4.340 -0.024 0.000 0.210 94 L C 2.318 179.187 176.870 -0.001 0.000 1.073 94 L CA 2.102 56.961 54.840 0.032 0.000 0.748 94 L CB -1.451 40.641 42.059 0.055 0.000 0.891 94 L HN 0.310 nan 8.230 nan 0.000 0.431 95 G N -1.092 107.709 108.800 0.001 0.000 2.476 95 G HA2 -0.295 3.650 3.960 -0.024 0.000 0.218 95 G HA3 -0.295 3.650 3.960 -0.024 0.000 0.218 95 G C 1.486 176.384 174.900 -0.003 0.000 1.164 95 G CA 0.794 45.889 45.100 -0.007 0.000 0.768 95 G HN 0.424 nan 8.290 nan 0.000 0.560 96 E N 1.017 121.221 120.200 0.005 0.000 2.038 96 E HA -0.123 4.213 4.350 -0.024 0.000 0.195 96 E C 2.515 179.116 176.600 0.003 0.000 1.000 96 E CA 0.813 57.217 56.400 0.007 0.000 0.803 96 E CB -0.480 29.226 29.700 0.011 0.000 0.750 96 E HN 0.428 nan 8.360 nan 0.000 0.448 97 N N 0.836 119.536 118.700 0.001 0.000 2.192 97 N HA -0.194 4.532 4.740 -0.024 0.000 0.188 97 N C 1.935 177.436 175.510 -0.015 0.000 1.013 97 N CA 0.751 53.798 53.050 -0.005 0.000 0.863 97 N CB -0.209 38.275 38.487 -0.005 0.000 0.990 97 N HN 0.084 nan 8.380 nan 0.000 0.430 98 L N 1.950 123.159 121.223 -0.023 0.000 1.993 98 L HA -0.083 4.243 4.340 -0.024 0.000 0.206 98 L C 2.040 178.904 176.870 -0.009 0.000 1.074 98 L CA 1.751 56.573 54.840 -0.031 0.000 0.746 98 L CB -0.707 41.323 42.059 -0.048 0.000 0.896 98 L HN -0.084 nan 8.230 nan 0.000 0.435 99 K N -1.130 119.270 120.400 -0.000 0.000 2.074 99 K HA -0.183 4.123 4.320 -0.024 0.000 0.209 99 K C 1.834 178.442 176.600 0.014 0.000 1.048 99 K CA 2.038 58.331 56.287 0.009 0.000 0.926 99 K CB -0.503 32.003 32.500 0.010 0.000 0.713 99 K HN 0.403 nan 8.250 nan 0.000 0.444 100 T N 1.462 116.024 114.554 0.013 0.000 2.881 100 T HA -0.118 4.218 4.350 -0.024 0.000 0.270 100 T C 1.587 176.306 174.700 0.030 0.000 1.068 100 T CA 0.935 63.048 62.100 0.022 0.000 1.131 100 T CB -0.080 68.798 68.868 0.017 0.000 0.871 100 T HN 0.099 nan 8.240 nan 0.000 0.479 101 L N 0.954 122.186 121.223 0.015 0.000 2.102 101 L HA 0.277 4.602 4.340 -0.024 0.000 0.202 101 L C 2.441 179.331 176.870 0.034 0.000 1.076 101 L CA 1.526 56.375 54.840 0.014 0.000 0.761 101 L CB -0.608 41.438 42.059 -0.021 0.000 0.921 101 L HN -0.028 nan 8.230 nan 0.000 0.444 102 R N -0.437 120.076 120.500 0.022 0.000 2.096 102 R HA -0.192 4.134 4.340 -0.024 0.000 0.240 102 R C 2.288 178.615 176.300 0.044 0.000 1.139 102 R CA 2.275 58.392 56.100 0.028 0.000 0.952 102 R CB -0.494 29.818 30.300 0.020 0.000 0.854 102 R HN 0.446 nan 8.270 nan 0.000 0.436 103 L N 0.209 121.456 121.223 0.040 0.000 2.013 103 L HA -0.233 4.093 4.340 -0.024 0.000 0.212 103 L C 2.662 179.566 176.870 0.057 0.000 1.073 103 L CA 1.389 56.250 54.840 0.036 0.000 0.753 103 L CB -0.532 41.545 42.059 0.030 0.000 0.890 103 L HN 0.243 nan 8.230 nan 0.000 0.432 104 R N -0.023 120.547 120.500 0.116 0.000 2.189 104 R HA -0.018 4.308 4.340 -0.024 0.000 0.218 104 R C 2.163 178.649 176.300 0.310 0.000 1.074 104 R CA 0.843 57.083 56.100 0.234 0.000 0.991 104 R CB -0.368 30.168 30.300 0.394 0.000 0.883 104 R HN 0.433 nan 8.270 nan 0.000 0.457 105 L N 0.786 122.147 121.223 0.230 0.000 2.109 105 L HA -0.091 4.235 4.340 -0.024 0.000 0.207 105 L C 2.483 179.475 176.870 0.203 0.000 1.086 105 L CA 1.268 56.271 54.840 0.272 0.000 0.760 105 L CB -0.270 41.871 42.059 0.137 0.000 0.910 105 L HN 0.188 nan 8.230 nan 0.000 0.437 106 R N -0.424 120.125 120.500 0.081 0.000 2.297 106 R HA 0.009 4.335 4.340 -0.024 0.000 0.197 106 R C 1.919 178.163 176.300 -0.095 0.000 0.943 106 R CA 0.169 56.273 56.100 0.006 0.000 1.038 106 R CB -0.165 30.133 30.300 -0.002 0.000 0.957 106 R HN 0.237 nan 8.270 nan 0.000 0.484 107 R N 0.110 120.544 120.500 -0.110 0.000 2.193 107 R HA 0.098 4.423 4.340 -0.024 0.000 0.213 107 R C -0.029 176.098 176.300 -0.288 0.000 1.055 107 R CA 0.594 56.575 56.100 -0.198 0.000 0.995 107 R CB 0.220 30.401 30.300 -0.198 0.000 0.893 107 R HN 0.105 nan 8.270 nan 0.000 0.459 108 c N 1.140 119.583 118.600 -0.262 0.000 2.242 108 c HA 0.282 4.838 4.570 -0.024 0.000 0.317 108 c C 1.022 175.033 174.090 -0.132 0.000 1.087 108 c CA -1.146 55.029 56.329 -0.257 0.000 1.535 108 c CB -0.642 41.675 42.510 -0.322 0.000 1.893 108 c HN 0.519 nan 8.230 nan 0.000 0.426 109 H N 1.918 120.914 119.070 -0.123 0.000 1.510 109 H HA -0.235 4.311 4.556 -0.016 0.000 0.094 109 H C 2.228 177.475 175.328 -0.134 0.000 0.956 109 H CA 1.984 57.968 56.048 -0.106 0.000 1.894 109 H CB -0.120 29.576 29.762 -0.110 0.000 2.255 109 H HN 0.602 nan 8.280 nan 0.000 0.965 110 R N 0.006 120.490 120.500 -0.026 0.000 2.583 110 R HA -0.273 4.053 4.340 -0.024 0.000 0.214 110 R C 2.599 178.840 176.300 -0.099 0.000 0.841 110 R CA 2.466 58.463 56.100 -0.173 0.000 0.813 110 R CB -1.407 28.661 30.300 -0.386 0.000 0.815 110 R HN 0.431 nan 8.270 nan 0.000 0.446 111 F N -0.527 119.453 119.950 0.051 0.000 2.118 111 F HA -0.021 4.494 4.527 -0.020 0.000 0.293 111 F C 1.579 177.387 175.800 0.013 0.000 1.102 111 F CA 0.465 58.486 58.000 0.034 0.000 1.247 111 F CB 0.092 39.127 39.000 0.058 0.000 1.017 111 F HN -0.079 nan 8.300 nan 0.000 0.475 112 L N -0.078 121.267 121.223 0.203 0.000 2.678 112 L HA 0.231 4.557 4.340 -0.024 0.000 0.250 112 L C -2.117 174.798 176.870 0.075 0.000 1.455 112 L CA -1.293 53.611 54.840 0.105 0.000 0.823 112 L CB 0.827 42.934 42.059 0.081 0.000 1.107 112 L HN -0.149 nan 8.230 nan 0.000 0.514 113 P HA -0.180 nan 4.420 nan 0.000 0.216 113 P C 1.752 179.091 177.300 0.065 0.000 1.150 113 P CA 1.232 64.394 63.100 0.104 0.000 0.837 113 P CB 0.015 31.771 31.700 0.092 0.000 0.786 114 c N -1.181 117.446 118.600 0.046 0.000 2.421 114 c HA -0.028 4.527 4.570 -0.024 0.000 0.296 114 c C 1.656 175.760 174.090 0.023 0.000 1.470 114 c CA 0.314 56.662 56.329 0.031 0.000 1.779 114 c CB -2.064 40.459 42.510 0.022 0.000 1.715 114 c HN 0.252 nan 8.230 nan 0.000 0.564 115 E N 0.397 120.611 120.200 0.023 0.000 2.538 115 E HA 0.146 4.482 4.350 -0.024 0.000 0.207 115 E C -0.445 176.159 176.600 0.006 0.000 1.002 115 E CA -0.191 56.217 56.400 0.013 0.000 0.952 115 E CB 0.111 29.818 29.700 0.012 0.000 1.031 115 E HN 0.749 nan 8.360 nan 0.000 0.476 116 N N 1.826 120.534 118.700 0.013 0.000 2.438 116 N HA 0.139 4.865 4.740 -0.024 0.000 0.282 116 N C -0.424 175.095 175.510 0.014 0.000 1.037 116 N CA -0.422 52.631 53.050 0.004 0.000 0.942 116 N CB 1.051 39.547 38.487 0.015 0.000 1.136 116 N HN -0.181 nan 8.380 nan 0.000 0.481 117 K N 0.935 121.336 120.400 0.001 0.000 2.202 117 K HA 0.122 4.427 4.320 -0.024 0.000 0.264 117 K C -0.002 176.606 176.600 0.012 0.000 1.010 117 K CA -0.183 56.105 56.287 0.002 0.000 0.940 117 K CB 1.420 33.916 32.500 -0.008 0.000 0.983 117 K HN 0.376 nan 8.250 nan 0.000 0.475 118 S N 1.288 116.993 115.700 0.009 0.000 2.523 118 S HA 0.063 4.518 4.470 -0.024 0.000 0.275 118 S C 1.095 175.698 174.600 0.004 0.000 1.281 118 S CA -0.331 57.876 58.200 0.012 0.000 1.050 118 S CB 0.873 64.076 63.200 0.004 0.000 0.937 118 S HN 0.608 nan 8.310 nan 0.000 0.492 119 K N 3.862 124.267 120.400 0.009 0.000 2.001 119 K HA -0.025 4.281 4.320 -0.024 0.000 0.208 119 K C 2.193 178.793 176.600 -0.001 0.000 1.048 119 K CA 1.289 57.579 56.287 0.004 0.000 0.932 119 K CB -0.556 31.949 32.500 0.009 0.000 0.715 119 K HN 0.768 nan 8.250 nan 0.000 0.437 120 A N 0.704 123.522 122.820 -0.005 0.000 1.908 120 A HA -0.148 4.157 4.320 -0.024 0.000 0.218 120 A C 2.207 179.787 177.584 -0.006 0.000 1.181 120 A CA 1.862 53.894 52.037 -0.008 0.000 0.627 120 A CB -0.780 18.206 19.000 -0.023 0.000 0.818 120 A HN 0.193 nan 8.150 nan 0.000 0.445 121 V N -0.011 119.896 119.914 -0.012 0.000 2.490 121 V HA -0.227 3.878 4.120 -0.024 0.000 0.250 121 V C 2.544 178.625 176.094 -0.021 0.000 1.061 121 V CA 2.362 64.649 62.300 -0.021 0.000 1.064 121 V CB -0.712 31.095 31.823 -0.026 0.000 0.670 121 V HN 0.715 nan 8.190 nan 0.000 0.461 122 E N 0.662 120.854 120.200 -0.012 0.000 2.015 122 E HA -0.212 4.123 4.350 -0.024 0.000 0.191 122 E C 2.252 178.853 176.600 0.001 0.000 0.991 122 E CA 1.609 58.004 56.400 -0.009 0.000 0.802 122 E CB -0.367 29.329 29.700 -0.006 0.000 0.759 122 E HN 0.636 nan 8.360 nan 0.000 0.447 123 Q N -0.384 119.420 119.800 0.007 0.000 2.112 123 Q HA -0.152 4.174 4.340 -0.024 0.000 0.206 123 Q C 2.290 178.308 176.000 0.030 0.000 0.987 123 Q CA 1.831 57.644 55.803 0.017 0.000 0.858 123 Q CB -0.164 28.583 28.738 0.015 0.000 0.905 123 Q HN 0.188 nan 8.270 nan 0.000 0.420 124 V N 1.236 121.165 119.914 0.026 0.000 2.295 124 V HA -0.279 3.827 4.120 -0.024 0.000 0.246 124 V C 2.042 178.175 176.094 0.065 0.000 1.049 124 V CA 1.818 64.146 62.300 0.045 0.000 1.024 124 V CB -0.441 31.397 31.823 0.025 0.000 0.648 124 V HN 0.326 nan 8.190 nan 0.000 0.447 125 K N -0.007 120.401 120.400 0.013 0.000 2.103 125 K HA -0.172 4.133 4.320 -0.024 0.000 0.207 125 K C 2.007 178.655 176.600 0.079 0.000 1.048 125 K CA 1.470 57.752 56.287 -0.008 0.000 0.930 125 K CB -0.311 32.153 32.500 -0.059 0.000 0.716 125 K HN 0.451 nan 8.250 nan 0.000 0.444 126 N N 0.986 119.724 118.700 0.063 0.000 2.135 126 N HA -0.086 4.639 4.740 -0.024 0.000 0.186 126 N C 1.829 177.393 175.510 0.090 0.000 1.027 126 N CA 1.225 54.316 53.050 0.069 0.000 0.849 126 N CB -0.277 38.233 38.487 0.038 0.000 1.002 126 N HN 0.143 nan 8.380 nan 0.000 0.425 127 A N 0.620 123.491 122.820 0.085 0.000 1.978 127 A HA -0.157 4.148 4.320 -0.024 0.000 0.220 127 A C 2.047 179.688 177.584 0.095 0.000 1.170 127 A CA 0.979 53.060 52.037 0.072 0.000 0.636 127 A CB -0.882 18.156 19.000 0.064 0.000 0.810 127 A HN 0.320 nan 8.150 nan 0.000 0.448 128 F N 1.397 121.340 119.950 -0.013 0.000 2.186 128 F HA -0.124 4.389 4.527 -0.023 0.000 0.299 128 F C 1.945 177.734 175.800 -0.019 0.000 1.090 128 F CA 1.794 59.783 58.000 -0.018 0.000 1.307 128 F CB -0.174 38.808 39.000 -0.031 0.000 1.019 128 F HN 0.219 nan 8.300 nan 0.000 0.489 129 N N 0.645 119.523 118.700 0.297 0.000 2.270 129 N HA -0.108 4.618 4.740 -0.024 0.000 0.181 129 N C 1.494 177.032 175.510 0.047 0.000 1.016 129 N CA 0.980 54.140 53.050 0.182 0.000 0.870 129 N CB -0.313 38.258 38.487 0.139 0.000 0.979 129 N HN 0.393 nan 8.380 nan 0.000 0.431 130 K N 0.475 120.893 120.400 0.030 0.000 2.486 130 K HA 0.125 4.431 4.320 -0.024 0.000 0.194 130 K C 1.588 178.166 176.600 -0.036 0.000 1.033 130 K CA 0.270 56.557 56.287 0.001 0.000 1.004 130 K CB 0.313 32.819 32.500 0.010 0.000 0.798 130 K HN 0.155 nan 8.250 nan 0.000 0.495 131 L N -0.284 120.886 121.223 -0.089 0.000 2.347 131 L HA 0.002 4.328 4.340 -0.024 0.000 0.196 131 L C 0.863 177.639 176.870 -0.157 0.000 1.072 131 L CA 0.389 55.148 54.840 -0.134 0.000 0.817 131 L CB -0.028 41.905 42.059 -0.210 0.000 1.029 131 L HN 0.203 nan 8.230 nan 0.000 0.478 132 Q N -0.641 119.015 119.800 -0.240 0.000 1.412 132 Q HA -0.352 3.974 4.340 -0.024 0.000 0.293 132 Q C 1.265 177.115 176.000 -0.250 0.000 0.883 132 Q CA 1.513 57.200 55.803 -0.193 0.000 0.911 132 Q CB -1.082 27.605 28.738 -0.084 0.000 2.974 132 Q HN 0.301 nan 8.270 nan 0.000 0.523 133 E N 1.114 121.229 120.200 -0.141 0.000 2.065 133 E HA -0.245 4.091 4.350 -0.024 0.000 0.201 133 E C 1.683 178.209 176.600 -0.123 0.000 1.016 133 E CA 1.949 58.276 56.400 -0.123 0.000 0.818 133 E CB -0.149 29.546 29.700 -0.009 0.000 0.749 133 E HN 0.167 nan 8.360 nan 0.000 0.453 134 K N -0.034 120.341 120.400 -0.041 0.000 2.362 134 K HA -0.055 4.251 4.320 -0.024 0.000 0.200 134 K C 1.814 178.349 176.600 -0.109 0.000 1.046 134 K CA 0.912 57.225 56.287 0.042 0.000 0.952 134 K CB -0.319 32.186 32.500 0.008 0.000 0.753 134 K HN 0.238 nan 8.250 nan 0.000 0.466 135 G N 0.698 109.277 108.800 -0.368 0.000 2.394 135 G HA2 -0.170 3.775 3.960 -0.024 0.000 0.215 135 G HA3 -0.170 3.775 3.960 -0.024 0.000 0.215 135 G C 1.473 175.981 174.900 -0.653 0.000 1.165 135 G CA 0.468 45.131 45.100 -0.728 0.000 0.784 135 G HN 0.194 nan 8.290 nan 0.000 0.535 136 I N -0.290 119.961 120.570 -0.531 0.000 2.208 136 I HA -0.213 3.943 4.170 -0.024 0.000 0.245 136 I C 2.449 178.468 176.117 -0.162 0.000 1.097 136 I CA 1.062 62.218 61.300 -0.239 0.000 1.363 136 I CB -0.372 37.402 38.000 -0.376 0.000 1.051 136 I HN 0.107 nan 8.210 nan 0.000 0.413 137 Y N 0.897 121.173 120.300 -0.040 0.000 2.200 137 Y HA -0.207 4.329 4.550 -0.024 0.000 0.290 137 Y C 2.621 178.522 175.900 0.003 0.000 1.137 137 Y CA 1.262 59.354 58.100 -0.014 0.000 1.163 137 Y CB -0.655 37.786 38.460 -0.031 0.000 0.988 137 Y HN 0.093 nan 8.280 nan 0.000 0.518 138 K N 0.088 120.564 120.400 0.127 0.000 2.167 138 K HA -0.034 4.271 4.320 -0.024 0.000 0.203 138 K C 2.249 178.914 176.600 0.107 0.000 1.052 138 K CA 0.863 57.204 56.287 0.090 0.000 0.956 138 K CB -0.177 32.347 32.500 0.039 0.000 0.735 138 K HN 0.210 nan 8.250 nan 0.000 0.451 139 A N 1.162 124.064 122.820 0.137 0.000 1.873 139 A HA -0.141 4.164 4.320 -0.024 0.000 0.215 139 A C 2.079 179.775 177.584 0.186 0.000 1.186 139 A CA 1.291 53.438 52.037 0.183 0.000 0.616 139 A CB -0.362 18.840 19.000 0.338 0.000 0.823 139 A HN 0.240 nan 8.150 nan 0.000 0.442 140 M N 0.821 120.537 119.600 0.192 0.000 2.086 140 M HA -0.109 4.357 4.480 -0.024 0.000 0.261 140 M C 2.326 178.747 176.300 0.203 0.000 1.067 140 M CA 2.036 57.459 55.300 0.205 0.000 1.116 140 M CB -1.652 31.028 32.600 0.133 0.000 1.348 140 M HN 0.626 nan 8.290 nan 0.000 0.407 141 S N -0.633 115.162 115.700 0.157 0.000 2.603 141 S HA -0.010 4.446 4.470 -0.024 0.000 0.229 141 S C 1.214 175.888 174.600 0.123 0.000 0.972 141 S CA 0.510 58.785 58.200 0.125 0.000 0.935 141 S CB -0.392 62.863 63.200 0.092 0.000 0.769 141 S HN 0.555 nan 8.310 nan 0.000 0.536 142 E N -0.472 119.813 120.200 0.142 0.000 2.526 142 E HA 0.223 4.559 4.350 -0.024 0.000 0.208 142 E C 0.581 177.256 176.600 0.124 0.000 0.997 142 E CA -0.378 56.078 56.400 0.093 0.000 0.961 142 E CB -0.112 29.621 29.700 0.054 0.000 1.030 142 E HN 0.541 nan 8.360 nan 0.000 0.483 143 F N 3.700 123.689 119.950 0.065 0.000 2.147 143 F HA -0.288 4.226 4.527 -0.021 0.000 0.301 143 F C 2.103 177.979 175.800 0.126 0.000 1.084 143 F CA 2.215 60.297 58.000 0.136 0.000 1.268 143 F CB 0.135 39.205 39.000 0.117 0.000 1.009 143 F HN 0.117 nan 8.300 nan 0.000 0.486 144 D N -0.068 120.466 120.400 0.224 0.000 2.178 144 D HA -0.221 4.405 4.640 -0.024 0.000 0.202 144 D C 2.277 178.548 176.300 -0.049 0.000 0.974 144 D CA 1.573 55.631 54.000 0.096 0.000 0.841 144 D CB -0.926 39.920 40.800 0.077 0.000 0.953 144 D HN 0.406 nan 8.370 nan 0.000 0.478 145 I N -0.125 120.385 120.570 -0.100 0.000 2.315 145 I HA -0.201 3.955 4.170 -0.024 0.000 0.248 145 I C 2.391 178.240 176.117 -0.447 0.000 1.117 145 I CA 0.596 61.701 61.300 -0.325 0.000 1.404 145 I CB -0.370 37.427 38.000 -0.339 0.000 1.071 145 I HN -0.135 nan 8.210 nan 0.000 0.419 146 F N 2.341 122.040 119.950 -0.419 0.000 2.046 146 F HA -0.229 4.283 4.527 -0.025 0.000 0.297 146 F C 2.330 177.960 175.800 -0.283 0.000 1.123 146 F CA 1.552 59.329 58.000 -0.372 0.000 1.199 146 F CB -0.644 38.025 39.000 -0.552 0.000 0.972 146 F HN -0.089 nan 8.300 nan 0.000 0.474 147 I N 0.480 120.828 120.570 -0.370 0.000 2.264 147 I HA -0.373 3.783 4.170 -0.024 0.000 0.248 147 I C 1.937 177.934 176.117 -0.200 0.000 1.111 147 I CA 1.449 62.541 61.300 -0.346 0.000 1.382 147 I CB -0.756 37.161 38.000 -0.139 0.000 1.060 147 I HN 0.194 nan 8.210 nan 0.000 0.418 148 N N 0.159 118.767 118.700 -0.154 0.000 2.309 148 N HA -0.173 4.553 4.740 -0.024 0.000 0.182 148 N C 1.746 177.280 175.510 0.039 0.000 1.018 148 N CA 1.277 54.281 53.050 -0.076 0.000 0.876 148 N CB -0.285 38.142 38.487 -0.100 0.000 0.972 148 N HN 0.357 nan 8.380 nan 0.000 0.434 149 Y N 1.450 121.719 120.300 -0.052 0.000 2.153 149 Y HA 0.111 4.649 4.550 -0.021 0.000 0.289 149 Y C 2.379 178.246 175.900 -0.055 0.000 1.127 149 Y CA -0.138 57.951 58.100 -0.018 0.000 1.131 149 Y CB -0.827 37.656 38.460 0.038 0.000 0.995 149 Y HN -0.057 nan 8.280 nan 0.000 0.505 150 I N 0.053 120.600 120.570 -0.038 0.000 2.127 150 I HA -0.349 3.807 4.170 -0.024 0.000 0.241 150 I C 2.493 178.600 176.117 -0.016 0.000 1.075 150 I CA 2.012 63.214 61.300 -0.162 0.000 1.334 150 I CB -0.459 37.275 38.000 -0.444 0.000 1.040 150 I HN 0.234 nan 8.210 nan 0.000 0.405 151 E N 1.189 121.368 120.200 -0.036 0.000 2.085 151 E HA -0.273 4.062 4.350 -0.024 0.000 0.194 151 E C 2.255 178.889 176.600 0.057 0.000 0.994 151 E CA 1.476 57.880 56.400 0.006 0.000 0.801 151 E CB -0.064 29.628 29.700 -0.014 0.000 0.743 151 E HN 0.489 nan 8.360 nan 0.000 0.453 152 A N 0.485 123.355 122.820 0.083 0.000 1.883 152 A HA -0.241 4.065 4.320 -0.024 0.000 0.217 152 A C 2.064 179.700 177.584 0.087 0.000 1.186 152 A CA 1.736 53.824 52.037 0.085 0.000 0.624 152 A CB -1.139 17.935 19.000 0.124 0.000 0.822 152 A HN 0.616 nan 8.150 nan 0.000 0.444 153 Y N 0.296 120.586 120.300 -0.016 0.000 2.030 153 Y HA -0.329 4.212 4.550 -0.014 0.000 0.274 153 Y C 2.400 178.276 175.900 -0.039 0.000 1.153 153 Y CA 2.512 60.591 58.100 -0.035 0.000 1.115 153 Y CB -0.568 37.867 38.460 -0.041 0.000 0.969 153 Y HN 0.308 nan 8.280 nan 0.000 0.488 154 M N -0.448 119.320 119.600 0.280 0.000 2.108 154 M HA -0.270 4.195 4.480 -0.024 0.000 0.257 154 M C 1.441 177.729 176.300 -0.021 0.000 1.071 154 M CA 2.308 57.685 55.300 0.130 0.000 1.093 154 M CB -0.724 31.948 32.600 0.120 0.000 1.345 154 M HN 0.199 nan 8.290 nan 0.000 0.403 155 T N 1.103 115.648 114.554 -0.016 0.000 3.650 155 T HA 0.143 4.478 4.350 -0.024 0.000 0.254 155 T C 0.216 174.871 174.700 -0.075 0.000 1.130 155 T CA 0.372 62.451 62.100 -0.036 0.000 0.984 155 T CB -0.599 68.260 68.868 -0.014 0.000 1.039 155 T HN 0.359 nan 8.240 nan 0.000 0.586 156 M N 0.000 119.518 119.600 -0.136 0.000 2.572 156 M HA 0.000 4.466 4.480 -0.024 0.000 0.227 156 M CA 0.000 55.199 55.300 -0.168 0.000 0.988 156 M CB 0.000 32.470 32.600 -0.217 0.000 1.302 156 M HN 0.000 nan 8.290 nan 0.000 0.411