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 3e6s_1_D DATA FIRST_RESID 1 DATA SEQUENCE SEELLDLFNR QVTQEFTASQ VYLSASIWFD QNDWEGMAAY MLAESAEERE DATA SEQUENCE HGLGFVDFAN KRNIPIELQA VPAPVSCAEW SSPEDVWQSI LELEQANTRS DATA SEQUENCE LLNLAEAAST CHDFAVMAFL NPFHLQQVNE EDKIGSILAK VTDENRTPGL DATA SEQUENCE LRSLDVVSF 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.605 174.600 0.008 0.000 1.055 1 S CA 0.000 58.200 58.200 -0.000 0.000 1.107 1 S CB 0.000 63.193 63.200 -0.012 0.000 0.593 2 E N 1.250 121.454 120.200 0.006 0.000 2.077 2 E HA -0.165 4.190 4.350 0.010 0.000 0.193 2 E C 1.628 178.239 176.600 0.019 0.000 0.989 2 E CA 1.756 58.163 56.400 0.011 0.000 0.800 2 E CB -0.263 29.442 29.700 0.007 0.000 0.746 2 E HN 0.831 nan 8.360 nan 0.000 0.452 3 E N 0.787 120.995 120.200 0.014 0.000 2.077 3 E HA -0.144 4.211 4.350 0.010 0.000 0.193 3 E C 2.309 178.932 176.600 0.038 0.000 0.989 3 E CA 0.610 57.021 56.400 0.018 0.000 0.800 3 E CB -0.094 29.609 29.700 0.005 0.000 0.746 3 E HN 0.162 nan 8.360 nan 0.000 0.452 4 L N 0.507 121.756 121.223 0.044 0.000 2.017 4 L HA -0.192 4.154 4.340 0.010 0.000 0.208 4 L C 2.254 179.204 176.870 0.134 0.000 1.073 4 L CA 1.229 56.121 54.840 0.087 0.000 0.745 4 L CB -0.195 41.908 42.059 0.073 0.000 0.894 4 L HN 0.238 nan 8.230 nan 0.000 0.432 5 L N -0.165 121.111 121.223 0.087 0.000 2.042 5 L HA -0.261 4.085 4.340 0.010 0.000 0.210 5 L C 2.421 179.360 176.870 0.116 0.000 1.076 5 L CA 1.544 56.438 54.840 0.089 0.000 0.749 5 L CB -1.010 41.069 42.059 0.033 0.000 0.893 5 L HN 0.440 nan 8.230 nan 0.000 0.432 6 D N 0.759 121.206 120.400 0.078 0.000 2.087 6 D HA -0.189 4.457 4.640 0.010 0.000 0.192 6 D C 2.270 178.610 176.300 0.066 0.000 0.993 6 D CA 1.599 55.635 54.000 0.060 0.000 0.828 6 D CB -0.095 40.725 40.800 0.035 0.000 0.968 6 D HN 0.228 nan 8.370 nan 0.000 0.448 7 L N -0.647 120.617 121.223 0.068 0.000 2.141 7 L HA -0.095 4.250 4.340 0.010 0.000 0.209 7 L C 2.556 179.449 176.870 0.038 0.000 1.094 7 L CA 0.520 55.381 54.840 0.035 0.000 0.763 7 L CB -0.440 41.635 42.059 0.028 0.000 0.908 7 L HN 0.044 nan 8.230 nan 0.000 0.437 8 F N 0.926 120.889 119.950 0.020 0.000 2.102 8 F HA -0.238 4.294 4.527 0.009 0.000 0.298 8 F C 2.545 178.355 175.800 0.016 0.000 1.105 8 F CA 1.607 59.642 58.000 0.058 0.000 1.239 8 F CB -0.187 38.873 39.000 0.101 0.000 0.991 8 F HN 0.105 nan 8.300 nan 0.000 0.474 9 N N 0.272 119.127 118.700 0.258 0.000 2.104 9 N HA -0.256 4.490 4.740 0.010 0.000 0.190 9 N C 1.990 177.495 175.510 -0.007 0.000 1.024 9 N CA 1.454 54.582 53.050 0.131 0.000 0.853 9 N CB -0.334 38.215 38.487 0.102 0.000 1.008 9 N HN 0.174 nan 8.380 nan 0.000 0.424 10 R N 1.671 122.150 120.500 -0.035 0.000 2.120 10 R HA -0.118 4.228 4.340 0.010 0.000 0.234 10 R C 2.053 178.238 176.300 -0.192 0.000 1.123 10 R CA 1.394 57.441 56.100 -0.087 0.000 0.975 10 R CB -0.585 29.676 30.300 -0.065 0.000 0.866 10 R HN 0.127 nan 8.270 nan 0.000 0.446 11 Q N -0.062 119.558 119.800 -0.300 0.000 2.084 11 Q HA -0.047 4.299 4.340 0.010 0.000 0.202 11 Q C 1.932 177.556 176.000 -0.626 0.000 0.978 11 Q CA 2.053 57.530 55.803 -0.544 0.000 0.844 11 Q CB -0.290 27.937 28.738 -0.852 0.000 0.898 11 Q HN 0.244 nan 8.270 nan 0.000 0.426 12 V N 0.140 119.748 119.914 -0.510 0.000 2.252 12 V HA -0.349 3.777 4.120 0.010 0.000 0.249 12 V C 2.181 177.938 176.094 -0.561 0.000 1.056 12 V CA 2.350 64.331 62.300 -0.532 0.000 1.022 12 V CB -1.186 30.489 31.823 -0.245 0.000 0.641 12 V HN 0.486 nan 8.190 nan 0.000 0.445 13 T N -0.768 113.624 114.554 -0.269 0.000 2.720 13 T HA -0.304 4.051 4.350 0.010 0.000 0.268 13 T C 1.922 176.543 174.700 -0.132 0.000 1.037 13 T CA 1.918 63.947 62.100 -0.119 0.000 1.144 13 T CB -0.306 68.534 68.868 -0.047 0.000 0.864 13 T HN 0.450 nan 8.240 nan 0.000 0.444 14 Q N 1.208 120.893 119.800 -0.192 0.000 2.061 14 Q HA -0.152 4.194 4.340 0.010 0.000 0.204 14 Q C 2.246 178.160 176.000 -0.144 0.000 0.984 14 Q CA 1.622 57.332 55.803 -0.155 0.000 0.846 14 Q CB -0.297 28.322 28.738 -0.197 0.000 0.902 14 Q HN 0.439 nan 8.270 nan 0.000 0.421 15 E N -0.505 119.531 120.200 -0.273 0.000 2.058 15 E HA -0.160 4.196 4.350 0.010 0.000 0.194 15 E C 1.856 178.463 176.600 0.012 0.000 0.997 15 E CA 1.065 57.352 56.400 -0.188 0.000 0.801 15 E CB -0.364 29.132 29.700 -0.340 0.000 0.746 15 E HN 0.399 nan 8.360 nan 0.000 0.450 16 F N 1.407 121.352 119.950 -0.007 0.000 2.206 16 F HA -0.066 4.467 4.527 0.010 0.000 0.298 16 F C 2.615 178.426 175.800 0.018 0.000 1.090 16 F CA 0.880 58.889 58.000 0.015 0.000 1.323 16 F CB -1.363 37.645 39.000 0.014 0.000 1.028 16 F HN -0.053 nan 8.300 nan 0.000 0.492 17 T N 0.288 114.945 114.554 0.172 0.000 2.684 17 T HA -0.206 4.150 4.350 0.010 0.000 0.267 17 T C 2.324 177.074 174.700 0.083 0.000 1.036 17 T CA 1.584 63.738 62.100 0.091 0.000 1.148 17 T CB -0.657 68.230 68.868 0.032 0.000 0.863 17 T HN 0.271 nan 8.240 nan 0.000 0.436 18 A N 0.883 123.756 122.820 0.088 0.000 1.902 18 A HA -0.083 4.243 4.320 0.010 0.000 0.217 18 A C 2.563 180.289 177.584 0.236 0.000 1.181 18 A CA 2.083 54.189 52.037 0.114 0.000 0.623 18 A CB -1.116 17.969 19.000 0.142 0.000 0.818 18 A HN 0.454 nan 8.150 nan 0.000 0.443 19 S N -1.049 114.799 115.700 0.246 0.000 2.374 19 S HA -0.234 4.242 4.470 0.010 0.000 0.227 19 S C 2.194 176.915 174.600 0.202 0.000 1.037 19 S CA 1.766 60.112 58.200 0.244 0.000 1.024 19 S CB -0.373 62.953 63.200 0.210 0.000 0.861 19 S HN 0.582 nan 8.310 nan 0.000 0.456 20 Q N 0.349 120.237 119.800 0.147 0.000 2.119 20 Q HA -0.004 4.342 4.340 0.010 0.000 0.201 20 Q C 2.437 178.495 176.000 0.097 0.000 0.972 20 Q CA 1.207 57.071 55.803 0.101 0.000 0.847 20 Q CB -0.772 28.006 28.738 0.066 0.000 0.903 20 Q HN 0.518 nan 8.270 nan 0.000 0.433 21 V N 0.169 120.127 119.914 0.073 0.000 2.343 21 V HA -0.269 3.857 4.120 0.010 0.000 0.247 21 V C 1.963 178.098 176.094 0.068 0.000 1.051 21 V CA 1.641 63.962 62.300 0.035 0.000 1.036 21 V CB -0.784 31.008 31.823 -0.052 0.000 0.654 21 V HN 0.317 nan 8.190 nan 0.000 0.451 22 Y N -0.749 119.596 120.300 0.075 0.000 2.207 22 Y HA -0.256 4.299 4.550 0.009 0.000 0.287 22 Y C 2.312 178.255 175.900 0.071 0.000 1.156 22 Y CA 1.645 59.780 58.100 0.057 0.000 1.182 22 Y CB -0.173 38.315 38.460 0.047 0.000 0.979 22 Y HN 0.219 nan 8.280 nan 0.000 0.521 23 L N -0.053 121.309 121.223 0.231 0.000 2.046 23 L HA -0.205 4.140 4.340 0.010 0.000 0.208 23 L C 2.586 179.554 176.870 0.162 0.000 1.077 23 L CA 2.137 57.075 54.840 0.164 0.000 0.747 23 L CB -0.996 41.132 42.059 0.116 0.000 0.896 23 L HN 0.253 nan 8.230 nan 0.000 0.432 24 S N -0.442 115.356 115.700 0.163 0.000 2.382 24 S HA -0.159 4.317 4.470 0.010 0.000 0.228 24 S C 2.146 176.942 174.600 0.326 0.000 1.027 24 S CA 0.966 59.285 58.200 0.199 0.000 0.991 24 S CB -0.988 62.288 63.200 0.127 0.000 0.823 24 S HN 0.523 nan 8.310 nan 0.000 0.469 25 A N 2.368 125.344 122.820 0.261 0.000 1.902 25 A HA -0.052 4.274 4.320 0.010 0.000 0.217 25 A C 2.610 180.203 177.584 0.014 0.000 1.181 25 A CA 2.350 54.330 52.037 -0.095 0.000 0.623 25 A CB -1.507 17.268 19.000 -0.374 0.000 0.818 25 A HN 0.925 nan 8.150 nan 0.000 0.443 26 S N 0.143 115.959 115.700 0.193 0.000 2.370 26 S HA -0.175 4.301 4.470 0.010 0.000 0.226 26 S C 1.916 176.663 174.600 0.245 0.000 1.033 26 S CA 1.572 59.935 58.200 0.272 0.000 1.011 26 S CB -0.787 62.536 63.200 0.205 0.000 0.852 26 S HN 0.471 nan 8.310 nan 0.000 0.457 27 I N -0.274 120.415 120.570 0.199 0.000 2.179 27 I HA -0.130 4.045 4.170 0.010 0.000 0.242 27 I C 2.444 178.669 176.117 0.180 0.000 1.088 27 I CA 1.738 63.138 61.300 0.166 0.000 1.357 27 I CB -0.441 37.645 38.000 0.142 0.000 1.051 27 I HN 0.438 nan 8.210 nan 0.000 0.409 28 W N 1.309 122.642 121.300 0.054 0.000 2.335 28 W HA -0.284 4.382 4.660 0.010 0.000 0.311 28 W C 2.224 178.766 176.519 0.038 0.000 1.213 28 W CA 1.623 58.981 57.345 0.021 0.000 1.274 28 W CB -0.313 29.149 29.460 0.004 0.000 1.148 28 W HN -0.011 nan 8.180 nan 0.000 0.498 29 F N 0.434 120.588 119.950 0.340 0.000 2.134 29 F HA -0.160 4.373 4.527 0.009 0.000 0.299 29 F C 2.207 178.083 175.800 0.126 0.000 1.097 29 F CA 2.080 60.245 58.000 0.275 0.000 1.264 29 F CB -1.369 37.753 39.000 0.203 0.000 1.001 29 F HN -0.110 nan 8.300 nan 0.000 0.479 30 D N -0.706 119.848 120.400 0.257 0.000 2.149 30 D HA -0.140 4.506 4.640 0.010 0.000 0.201 30 D C 2.034 178.343 176.300 0.015 0.000 0.972 30 D CA 0.950 55.023 54.000 0.122 0.000 0.835 30 D CB -0.033 40.829 40.800 0.104 0.000 0.966 30 D HN 0.272 nan 8.370 nan 0.000 0.476 31 Q N -0.431 119.342 119.800 -0.045 0.000 2.226 31 Q HA -0.020 4.326 4.340 0.010 0.000 0.204 31 Q C 0.911 176.790 176.000 -0.201 0.000 0.975 31 Q CA 0.779 56.505 55.803 -0.127 0.000 0.866 31 Q CB 0.125 28.757 28.738 -0.177 0.000 0.915 31 Q HN 0.322 nan 8.270 nan 0.000 0.440 32 N N 0.522 119.069 118.700 -0.255 0.000 2.251 32 N HA -0.003 4.743 4.740 0.010 0.000 0.217 32 N C -0.932 174.452 175.510 -0.210 0.000 1.124 32 N CA 0.284 53.182 53.050 -0.254 0.000 0.843 32 N CB 0.853 39.031 38.487 -0.515 0.000 1.024 32 N HN 0.100 nan 8.380 nan 0.000 0.501 33 D N -0.487 119.821 120.400 -0.153 0.000 2.835 33 D HA -0.173 4.473 4.640 0.010 0.000 0.230 33 D C -0.997 175.119 176.300 -0.307 0.000 1.130 33 D CA 0.570 54.436 54.000 -0.223 0.000 0.738 33 D CB -1.572 39.056 40.800 -0.287 0.000 1.090 33 D HN 0.455 nan 8.370 nan 0.000 0.433 34 W N 0.555 121.873 121.300 0.030 0.000 1.967 34 W HA 0.353 5.019 4.660 0.010 0.000 0.296 34 W C 1.343 177.826 176.519 -0.061 0.000 0.817 34 W CA -0.628 56.717 57.345 -0.001 0.000 1.981 34 W CB 0.315 29.820 29.460 0.074 0.000 2.207 34 W HN -0.148 nan 8.180 nan 0.000 0.374 35 E N 0.284 120.544 120.200 0.101 0.000 2.204 35 E HA -0.128 4.228 4.350 0.010 0.000 0.195 35 E C 2.351 178.985 176.600 0.057 0.000 0.990 35 E CA 1.544 57.989 56.400 0.076 0.000 0.821 35 E CB -0.191 29.537 29.700 0.048 0.000 0.750 35 E HN 0.484 nan 8.360 nan 0.000 0.477 36 G N 0.318 109.145 108.800 0.046 0.000 2.394 36 G HA2 -0.239 3.727 3.960 0.010 0.000 0.214 36 G HA3 -0.239 3.727 3.960 0.010 0.000 0.214 36 G C 1.538 176.318 174.900 -0.200 0.000 1.176 36 G CA 0.690 45.830 45.100 0.066 0.000 0.786 36 G HN 0.136 nan 8.290 nan 0.000 0.533 37 M N 0.854 120.100 119.600 -0.590 0.000 2.159 37 M HA 0.034 4.520 4.480 0.010 0.000 0.263 37 M C 3.014 179.040 176.300 -0.456 0.000 1.063 37 M CA 1.228 55.922 55.300 -1.011 0.000 1.110 37 M CB -0.178 31.409 32.600 -1.689 0.000 1.374 37 M HN 0.316 nan 8.290 nan 0.000 0.411 38 A N 0.497 123.233 122.820 -0.140 0.000 1.902 38 A HA -0.077 4.249 4.320 0.010 0.000 0.217 38 A C 2.371 180.037 177.584 0.137 0.000 1.181 38 A CA 1.945 54.080 52.037 0.163 0.000 0.623 38 A CB -0.895 18.227 19.000 0.203 0.000 0.818 38 A HN 0.495 nan 8.150 nan 0.000 0.443 39 A N -1.626 121.259 122.820 0.108 0.000 1.902 39 A HA -0.107 4.218 4.320 0.010 0.000 0.217 39 A C 2.126 179.802 177.584 0.153 0.000 1.181 39 A CA 1.576 53.687 52.037 0.123 0.000 0.623 39 A CB -0.833 18.244 19.000 0.129 0.000 0.818 39 A HN 0.714 nan 8.150 nan 0.000 0.443 40 Y N -0.067 120.292 120.300 0.099 0.000 2.128 40 Y HA -0.273 4.283 4.550 0.009 0.000 0.284 40 Y C 2.388 178.335 175.900 0.078 0.000 1.154 40 Y CA 2.290 60.487 58.100 0.162 0.000 1.149 40 Y CB -0.141 38.521 38.460 0.336 0.000 0.976 40 Y HN 0.218 nan 8.280 nan 0.000 0.505 41 M N -0.842 118.937 119.600 0.297 0.000 2.175 41 M HA -0.156 4.329 4.480 0.010 0.000 0.264 41 M C 2.227 178.579 176.300 0.088 0.000 1.063 41 M CA 1.208 56.659 55.300 0.252 0.000 1.119 41 M CB -1.337 31.451 32.600 0.314 0.000 1.377 41 M HN 0.440 nan 8.290 nan 0.000 0.415 42 L N 0.728 121.999 121.223 0.081 0.000 2.046 42 L HA -0.077 4.269 4.340 0.010 0.000 0.208 42 L C 2.538 179.377 176.870 -0.051 0.000 1.077 42 L CA 1.961 56.823 54.840 0.037 0.000 0.747 42 L CB -0.897 41.196 42.059 0.056 0.000 0.896 42 L HN 0.255 nan 8.230 nan 0.000 0.432 43 A N -1.064 121.697 122.820 -0.098 0.000 1.883 43 A HA -0.202 4.123 4.320 0.010 0.000 0.217 43 A C 2.206 179.625 177.584 -0.276 0.000 1.186 43 A CA 1.716 53.652 52.037 -0.168 0.000 0.624 43 A CB -0.591 18.292 19.000 -0.196 0.000 0.822 43 A HN 0.480 nan 8.150 nan 0.000 0.444 44 E N -0.199 119.734 120.200 -0.446 0.000 2.110 44 E HA -0.142 4.213 4.350 0.010 0.000 0.193 44 E C 2.364 178.635 176.600 -0.549 0.000 0.988 44 E CA 1.219 57.197 56.400 -0.703 0.000 0.804 44 E CB -0.502 28.313 29.700 -1.474 0.000 0.745 44 E HN 0.566 nan 8.360 nan 0.000 0.458 45 S N 0.345 115.862 115.700 -0.305 0.000 2.359 45 S HA -0.193 4.283 4.470 0.010 0.000 0.224 45 S C 2.050 176.622 174.600 -0.048 0.000 1.035 45 S CA 1.588 59.761 58.200 -0.045 0.000 1.018 45 S CB -0.090 63.147 63.200 0.063 0.000 0.876 45 S HN 0.318 nan 8.310 nan 0.000 0.448 46 A N 0.847 123.619 122.820 -0.079 0.000 1.898 46 A HA -0.069 4.257 4.320 0.010 0.000 0.216 46 A C 2.070 179.599 177.584 -0.092 0.000 1.181 46 A CA 1.744 53.747 52.037 -0.056 0.000 0.620 46 A CB -0.874 18.096 19.000 -0.051 0.000 0.819 46 A HN 0.782 nan 8.150 nan 0.000 0.442 47 E N -0.257 119.835 120.200 -0.180 0.000 2.077 47 E HA -0.223 4.133 4.350 0.010 0.000 0.193 47 E C 1.768 178.107 176.600 -0.435 0.000 0.989 47 E CA 1.302 57.528 56.400 -0.291 0.000 0.800 47 E CB -0.092 29.427 29.700 -0.302 0.000 0.746 47 E HN 0.537 nan 8.360 nan 0.000 0.452 48 E N 0.583 120.633 120.200 -0.249 0.000 2.077 48 E HA -0.223 4.133 4.350 0.010 0.000 0.193 48 E C 2.135 178.767 176.600 0.053 0.000 0.989 48 E CA 0.968 57.316 56.400 -0.088 0.000 0.800 48 E CB -0.374 29.382 29.700 0.093 0.000 0.746 48 E HN 0.296 nan 8.360 nan 0.000 0.452 49 R N 0.947 121.519 120.500 0.119 0.000 2.083 49 R HA -0.155 4.191 4.340 0.010 0.000 0.237 49 R C 2.060 178.527 176.300 0.279 0.000 1.137 49 R CA 1.378 57.651 56.100 0.289 0.000 0.951 49 R CB 0.062 30.454 30.300 0.152 0.000 0.851 49 R HN -0.001 nan 8.270 nan 0.000 0.434 50 E N 0.102 120.374 120.200 0.119 0.000 2.097 50 E HA -0.216 4.140 4.350 0.010 0.000 0.196 50 E C 1.985 178.765 176.600 0.300 0.000 1.000 50 E CA 1.362 57.855 56.400 0.156 0.000 0.804 50 E CB -0.423 29.319 29.700 0.069 0.000 0.740 50 E HN 0.562 nan 8.360 nan 0.000 0.454 51 H N -0.330 118.888 119.070 0.245 0.000 2.353 51 H HA -0.033 4.529 4.556 0.010 0.000 0.300 51 H C 2.205 177.697 175.328 0.273 0.000 1.090 51 H CA 1.251 57.495 56.048 0.328 0.000 1.327 51 H CB -0.933 29.004 29.762 0.291 0.000 1.383 51 H HN 0.293 nan 8.280 nan 0.000 0.508 52 G N 0.925 109.847 108.800 0.203 0.000 2.446 52 G HA2 -0.210 3.756 3.960 0.010 0.000 0.217 52 G HA3 -0.210 3.756 3.960 0.010 0.000 0.217 52 G C 1.863 176.870 174.900 0.177 0.000 1.168 52 G CA 0.879 45.897 45.100 -0.136 0.000 0.771 52 G HN 0.326 nan 8.290 nan 0.000 0.551 53 L N 0.815 122.270 121.223 0.386 0.000 2.083 53 L HA 0.014 4.359 4.340 0.010 0.000 0.209 53 L C 3.164 180.240 176.870 0.343 0.000 1.083 53 L CA 0.907 55.970 54.840 0.371 0.000 0.752 53 L CB -0.691 41.554 42.059 0.310 0.000 0.899 53 L HN 0.325 nan 8.230 nan 0.000 0.433 54 G N -0.297 108.742 108.800 0.398 0.000 2.418 54 G HA2 -0.260 3.705 3.960 0.010 0.000 0.217 54 G HA3 -0.260 3.705 3.960 0.010 0.000 0.217 54 G C 1.381 176.554 174.900 0.455 0.000 1.158 54 G CA 0.465 45.829 45.100 0.440 0.000 0.771 54 G HN 0.175 nan 8.290 nan 0.000 0.545 55 F N 0.527 120.652 119.950 0.292 0.000 2.134 55 F HA -0.041 4.491 4.527 0.009 0.000 0.299 55 F C 2.880 178.891 175.800 0.352 0.000 1.097 55 F CA 0.781 58.942 58.000 0.269 0.000 1.264 55 F CB -0.495 38.453 39.000 -0.086 0.000 1.001 55 F HN -0.028 nan 8.300 nan 0.000 0.479 56 V N -0.055 120.106 119.914 0.413 0.000 2.343 56 V HA -0.318 3.808 4.120 0.010 0.000 0.247 56 V C 2.087 178.308 176.094 0.212 0.000 1.051 56 V CA 2.260 64.742 62.300 0.302 0.000 1.036 56 V CB -0.586 31.398 31.823 0.268 0.000 0.654 56 V HN 0.271 nan 8.190 nan 0.000 0.451 57 D N -0.488 120.037 120.400 0.209 0.000 2.097 57 D HA -0.239 4.406 4.640 0.010 0.000 0.195 57 D C 1.964 178.294 176.300 0.050 0.000 0.989 57 D CA 1.532 55.608 54.000 0.128 0.000 0.827 57 D CB -0.243 40.653 40.800 0.161 0.000 0.966 57 D HN 0.371 nan 8.370 nan 0.000 0.456 58 F N 0.903 120.781 119.950 -0.121 0.000 2.095 58 F HA -0.163 4.369 4.527 0.009 0.000 0.298 58 F C 2.180 177.776 175.800 -0.339 0.000 1.104 58 F CA 1.979 59.763 58.000 -0.359 0.000 1.232 58 F CB -0.523 37.900 39.000 -0.962 0.000 0.987 58 F HN 0.034 nan 8.300 nan 0.000 0.475 59 A N 0.558 123.329 122.820 -0.083 0.000 1.908 59 A HA -0.245 4.081 4.320 0.010 0.000 0.218 59 A C 2.048 179.481 177.584 -0.251 0.000 1.181 59 A CA 1.996 53.857 52.037 -0.293 0.000 0.627 59 A CB -1.024 17.920 19.000 -0.094 0.000 0.818 59 A HN 0.532 nan 8.150 nan 0.000 0.445 60 N N 0.186 118.808 118.700 -0.131 0.000 2.069 60 N HA -0.160 4.586 4.740 0.010 0.000 0.191 60 N C 1.608 177.009 175.510 -0.183 0.000 1.031 60 N CA 1.786 54.769 53.050 -0.112 0.000 0.852 60 N CB -0.399 38.062 38.487 -0.043 0.000 1.018 60 N HN 0.606 nan 8.380 nan 0.000 0.423 61 K N 0.164 120.411 120.400 -0.254 0.000 2.057 61 K HA 0.029 4.355 4.320 0.010 0.000 0.207 61 K C 1.639 178.016 176.600 -0.372 0.000 1.049 61 K CA 0.685 56.795 56.287 -0.295 0.000 0.931 61 K CB 0.070 32.365 32.500 -0.342 0.000 0.714 61 K HN -0.021 nan 8.250 nan 0.000 0.440 62 R N 1.161 121.328 120.500 -0.555 0.000 2.320 62 R HA 0.067 4.412 4.340 0.010 0.000 0.211 62 R C -0.419 175.691 176.300 -0.317 0.000 0.931 62 R CA 0.177 55.967 56.100 -0.516 0.000 1.071 62 R CB -0.780 29.046 30.300 -0.790 0.000 1.025 62 R HN 0.362 nan 8.270 nan 0.000 0.495 63 N N 0.113 118.663 118.700 -0.249 0.000 2.735 63 N HA -0.203 4.543 4.740 0.010 0.000 0.248 63 N C -0.837 174.577 175.510 -0.161 0.000 1.083 63 N CA 0.360 53.311 53.050 -0.165 0.000 0.703 63 N CB -1.099 37.314 38.487 -0.123 0.000 1.005 63 N HN 0.216 nan 8.380 nan 0.000 0.550 64 I N 1.522 121.962 120.570 -0.217 0.000 2.291 64 I HA 0.230 4.406 4.170 0.010 0.000 0.292 64 I C -1.814 174.234 176.117 -0.115 0.000 1.064 64 I CA -1.811 59.368 61.300 -0.201 0.000 1.269 64 I CB 0.559 38.316 38.000 -0.405 0.000 1.418 64 I HN -0.137 nan 8.210 nan 0.000 0.485 65 P HA 0.164 nan 4.420 nan 0.000 0.271 65 P C -0.698 176.614 177.300 0.019 0.000 1.220 65 P CA -0.091 62.997 63.100 -0.020 0.000 0.768 65 P CB 1.026 32.719 31.700 -0.011 0.000 0.848 66 I N 3.293 123.887 120.570 0.040 0.000 2.354 66 I HA 0.230 4.406 4.170 0.010 0.000 0.292 66 I C 0.963 177.122 176.117 0.069 0.000 0.989 66 I CA -0.722 60.627 61.300 0.082 0.000 1.188 66 I CB 1.043 39.112 38.000 0.115 0.000 1.342 66 I HN 0.489 nan 8.210 nan 0.000 0.457 67 E N 7.347 127.589 120.200 0.069 0.000 2.129 67 E HA 0.466 4.822 4.350 0.010 0.000 0.268 67 E C -1.254 175.392 176.600 0.078 0.000 0.900 67 E CA -0.722 55.716 56.400 0.063 0.000 0.755 67 E CB 1.449 31.176 29.700 0.045 0.000 1.117 67 E HN 0.453 nan 8.360 nan 0.000 0.410 68 L N 3.637 124.915 121.223 0.092 0.000 2.513 68 L HA 0.046 4.391 4.340 0.010 0.000 0.272 68 L C 0.650 177.573 176.870 0.088 0.000 1.187 68 L CA -0.028 54.883 54.840 0.118 0.000 0.895 68 L CB 0.324 42.461 42.059 0.129 0.000 1.147 68 L HN 0.592 nan 8.230 nan 0.000 0.483 69 Q N 2.122 121.978 119.800 0.093 0.000 2.194 69 Q HA 0.530 4.876 4.340 0.010 0.000 0.245 69 Q C -0.054 175.988 176.000 0.071 0.000 0.993 69 Q CA -0.730 55.113 55.803 0.066 0.000 0.930 69 Q CB 1.487 30.254 28.738 0.048 0.000 1.238 69 Q HN 0.702 nan 8.270 nan 0.000 0.486 70 A N 0.509 123.357 122.820 0.047 0.000 2.520 70 A HA 0.231 4.557 4.320 0.010 0.000 0.235 70 A C -0.165 177.451 177.584 0.054 0.000 1.065 70 A CA -0.213 51.847 52.037 0.039 0.000 0.764 70 A CB 0.127 19.140 19.000 0.022 0.000 1.002 70 A HN 0.360 nan 8.150 nan 0.000 0.502 71 V N 5.571 125.515 119.914 0.050 0.000 2.333 71 V HA 0.306 4.432 4.120 0.010 0.000 0.274 71 V C -1.614 174.497 176.094 0.029 0.000 1.028 71 V CA -1.067 61.268 62.300 0.059 0.000 0.851 71 V CB 0.658 32.519 31.823 0.063 0.000 1.000 71 V HN 0.936 nan 8.190 nan 0.000 0.456 72 P HA 0.296 nan 4.420 nan 0.000 0.272 72 P C -0.261 177.034 177.300 -0.009 0.000 1.230 72 P CA -0.296 62.804 63.100 -0.001 0.000 0.788 72 P CB 0.880 32.574 31.700 -0.010 0.000 0.949 73 A N 3.287 126.094 122.820 -0.021 0.000 2.524 73 A HA 0.344 4.670 4.320 0.010 0.000 0.250 73 A C -1.849 175.703 177.584 -0.053 0.000 1.078 73 A CA -0.858 51.159 52.037 -0.033 0.000 0.761 73 A CB -1.365 17.611 19.000 -0.040 0.000 1.012 73 A HN 0.407 nan 8.150 nan 0.000 0.500 74 P HA 0.231 nan 4.420 nan 0.000 0.271 74 P C 0.659 177.856 177.300 -0.172 0.000 1.220 74 P CA -0.068 62.972 63.100 -0.099 0.000 0.768 74 P CB 0.898 32.556 31.700 -0.070 0.000 0.848 75 V N -0.552 119.229 119.914 -0.221 0.000 3.612 75 V HA 0.044 4.170 4.120 0.010 0.000 0.268 75 V C 1.659 177.504 176.094 -0.415 0.000 1.365 75 V CA 0.649 62.796 62.300 -0.256 0.000 1.044 75 V CB -0.569 31.149 31.823 -0.175 0.000 0.820 75 V HN 0.279 nan 8.190 nan 0.000 0.444 76 S N 1.800 117.173 115.700 -0.546 0.000 2.419 76 S HA -0.202 4.274 4.470 0.010 0.000 0.233 76 S C 2.074 175.724 174.600 -1.584 0.000 1.016 76 S CA 1.753 59.467 58.200 -0.810 0.000 0.974 76 S CB -0.736 62.131 63.200 -0.555 0.000 0.786 76 S HN 0.988 nan 8.310 nan 0.000 0.492 77 C N 1.872 120.148 119.300 -1.707 0.000 2.401 77 C HA 0.074 4.539 4.460 0.010 0.000 0.286 77 C C 2.646 177.268 174.990 -0.615 0.000 1.332 77 C CA 0.030 58.191 59.018 -1.428 0.000 1.795 77 C CB -1.717 25.640 27.740 -0.638 0.000 1.922 77 C HN 0.516 nan 8.230 nan 0.000 0.520 78 A N 0.810 123.345 122.820 -0.476 0.000 1.972 78 A HA -0.078 4.248 4.320 0.010 0.000 0.219 78 A C 2.182 179.648 177.584 -0.197 0.000 1.169 78 A CA 1.737 53.631 52.037 -0.238 0.000 0.635 78 A CB -0.371 18.515 19.000 -0.191 0.000 0.810 78 A HN 0.681 nan 8.150 nan 0.000 0.446 79 E N -1.440 118.571 120.200 -0.315 0.000 2.481 79 E HA 0.006 4.362 4.350 0.010 0.000 0.198 79 E C -0.616 175.941 176.600 -0.071 0.000 1.027 79 E CA -0.315 55.981 56.400 -0.173 0.000 0.900 79 E CB -0.001 29.602 29.700 -0.161 0.000 0.993 79 E HN 0.665 nan 8.360 nan 0.000 0.482 80 W N 1.488 122.633 121.300 -0.258 0.000 2.303 80 W HA 0.149 4.815 4.660 0.009 0.000 0.318 80 W C 1.160 177.531 176.519 -0.247 0.000 1.362 80 W CA -0.555 56.497 57.345 -0.490 0.000 1.234 80 W CB 0.732 29.540 29.460 -1.087 0.000 1.248 80 W HN -0.139 nan 8.180 nan 0.000 0.546 81 S N 1.038 116.776 115.700 0.063 0.000 2.575 81 S HA 0.053 4.529 4.470 0.010 0.000 0.230 81 S C 0.500 175.286 174.600 0.310 0.000 1.062 81 S CA 0.070 58.418 58.200 0.246 0.000 0.913 81 S CB 0.441 63.734 63.200 0.156 0.000 0.837 81 S HN 0.425 nan 8.310 nan 0.000 0.487 82 S N 0.390 116.103 115.700 0.021 0.000 2.627 82 S HA 0.554 5.030 4.470 0.010 0.000 0.283 82 S C -2.869 171.583 174.600 -0.247 0.000 1.127 82 S CA -1.275 56.974 58.200 0.082 0.000 0.863 82 S CB 1.495 64.730 63.200 0.058 0.000 1.121 82 S HN -0.217 nan 8.310 nan 0.000 0.479 83 P HA -0.098 nan 4.420 nan 0.000 0.218 83 P C 1.328 178.568 177.300 -0.100 0.000 1.148 83 P CA 1.215 64.199 63.100 -0.192 0.000 0.822 83 P CB 0.097 31.597 31.700 -0.333 0.000 0.784 84 E N -0.232 119.919 120.200 -0.082 0.000 2.118 84 E HA -0.237 4.119 4.350 0.010 0.000 0.195 84 E C 1.337 177.866 176.600 -0.118 0.000 0.992 84 E CA 1.299 57.677 56.400 -0.038 0.000 0.804 84 E CB -0.329 29.350 29.700 -0.035 0.000 0.741 84 E HN 0.168 nan 8.360 nan 0.000 0.458 85 D N -0.040 120.222 120.400 -0.230 0.000 2.123 85 D HA -0.151 4.495 4.640 0.010 0.000 0.196 85 D C 2.074 178.035 176.300 -0.565 0.000 0.992 85 D CA 1.186 55.030 54.000 -0.260 0.000 0.833 85 D CB -0.221 40.455 40.800 -0.207 0.000 0.954 85 D HN 0.134 nan 8.370 nan 0.000 0.455 86 V N -0.163 119.100 119.914 -1.086 0.000 2.261 86 V HA -0.214 3.911 4.120 0.010 0.000 0.246 86 V C 2.192 177.759 176.094 -0.879 0.000 1.047 86 V CA 1.419 62.685 62.300 -1.722 0.000 1.015 86 V CB -0.820 29.726 31.823 -2.130 0.000 0.642 86 V HN 0.252 nan 8.190 nan 0.000 0.446 87 W N 0.013 121.060 121.300 -0.421 0.000 2.374 87 W HA -0.178 4.487 4.660 0.009 0.000 0.288 87 W C 2.727 179.145 176.519 -0.168 0.000 1.218 87 W CA 1.482 58.700 57.345 -0.211 0.000 1.245 87 W CB -0.311 29.060 29.460 -0.147 0.000 1.126 87 W HN 0.225 nan 8.180 nan 0.000 0.545 88 Q N 0.285 120.095 119.800 0.016 0.000 2.079 88 Q HA -0.148 4.198 4.340 0.010 0.000 0.200 88 Q C 2.044 178.040 176.000 -0.006 0.000 0.974 88 Q CA 2.433 58.243 55.803 0.012 0.000 0.840 88 Q CB -0.584 28.151 28.738 -0.006 0.000 0.898 88 Q HN 0.027 nan 8.270 nan 0.000 0.430 89 S N 0.076 115.751 115.700 -0.042 0.000 2.382 89 S HA -0.074 4.402 4.470 0.010 0.000 0.228 89 S C 1.667 176.236 174.600 -0.051 0.000 1.027 89 S CA 1.079 59.294 58.200 0.024 0.000 0.991 89 S CB -0.230 63.119 63.200 0.248 0.000 0.823 89 S HN 0.379 nan 8.310 nan 0.000 0.469 90 I N 1.271 121.757 120.570 -0.141 0.000 2.252 90 I HA -0.088 4.088 4.170 0.010 0.000 0.245 90 I C 2.224 178.335 176.117 -0.010 0.000 1.102 90 I CA 0.891 62.090 61.300 -0.168 0.000 1.385 90 I CB -1.352 36.525 38.000 -0.205 0.000 1.064 90 I HN 0.279 nan 8.210 nan 0.000 0.414 91 L N 1.298 122.558 121.223 0.062 0.000 2.046 91 L HA -0.185 4.161 4.340 0.010 0.000 0.208 91 L C 2.384 179.283 176.870 0.048 0.000 1.077 91 L CA 1.845 56.737 54.840 0.087 0.000 0.747 91 L CB -0.691 41.421 42.059 0.088 0.000 0.896 91 L HN 0.236 nan 8.230 nan 0.000 0.432 92 E N -0.754 119.459 120.200 0.022 0.000 2.153 92 E HA -0.243 4.113 4.350 0.010 0.000 0.194 92 E C 2.119 178.719 176.600 -0.001 0.000 0.988 92 E CA 1.274 57.680 56.400 0.010 0.000 0.811 92 E CB -0.317 29.385 29.700 0.004 0.000 0.746 92 E HN 0.450 nan 8.360 nan 0.000 0.466 93 L N 1.515 122.724 121.223 -0.023 0.000 2.017 93 L HA -0.175 4.171 4.340 0.010 0.000 0.208 93 L C 2.055 178.929 176.870 0.006 0.000 1.073 93 L CA 1.790 56.605 54.840 -0.043 0.000 0.745 93 L CB -0.143 41.831 42.059 -0.142 0.000 0.894 93 L HN -0.052 nan 8.230 nan 0.000 0.432 94 E N -0.379 119.849 120.200 0.047 0.000 2.106 94 E HA -0.238 4.118 4.350 0.010 0.000 0.192 94 E C 2.170 178.813 176.600 0.072 0.000 0.984 94 E CA 1.261 57.721 56.400 0.101 0.000 0.806 94 E CB -0.207 29.590 29.700 0.162 0.000 0.750 94 E HN 0.687 nan 8.360 nan 0.000 0.458 95 Q N 0.246 120.078 119.800 0.052 0.000 2.084 95 Q HA -0.109 4.237 4.340 0.010 0.000 0.202 95 Q C 2.137 178.151 176.000 0.022 0.000 0.978 95 Q CA 1.579 57.405 55.803 0.037 0.000 0.844 95 Q CB -0.170 28.584 28.738 0.028 0.000 0.898 95 Q HN 0.228 nan 8.270 nan 0.000 0.426 96 A N 1.163 123.989 122.820 0.011 0.000 1.930 96 A HA -0.181 4.145 4.320 0.010 0.000 0.217 96 A C 1.738 179.315 177.584 -0.011 0.000 1.175 96 A CA 1.305 53.339 52.037 -0.006 0.000 0.627 96 A CB -0.378 18.612 19.000 -0.017 0.000 0.815 96 A HN 0.271 nan 8.150 nan 0.000 0.443 97 N N 0.076 118.778 118.700 0.003 0.000 2.104 97 N HA -0.114 4.632 4.740 0.010 0.000 0.190 97 N C 1.740 177.248 175.510 -0.003 0.000 1.024 97 N CA 1.996 55.041 53.050 -0.008 0.000 0.853 97 N CB -0.847 37.665 38.487 0.041 0.000 1.008 97 N HN 0.497 nan 8.380 nan 0.000 0.424 98 T N 0.913 115.487 114.554 0.033 0.000 2.708 98 T HA -0.141 4.214 4.350 0.010 0.000 0.266 98 T C 2.003 176.726 174.700 0.039 0.000 1.037 98 T CA 1.196 63.328 62.100 0.053 0.000 1.146 98 T CB -0.122 68.783 68.868 0.062 0.000 0.865 98 T HN 0.105 nan 8.240 nan 0.000 0.435 99 R N 1.517 122.027 120.500 0.016 0.000 2.083 99 R HA -0.034 4.311 4.340 0.010 0.000 0.237 99 R C 2.662 178.958 176.300 -0.008 0.000 1.137 99 R CA 2.001 58.103 56.100 0.004 0.000 0.951 99 R CB -1.304 28.993 30.300 -0.004 0.000 0.851 99 R HN 0.322 nan 8.270 nan 0.000 0.434 100 S N -0.414 115.267 115.700 -0.032 0.000 2.359 100 S HA -0.079 4.397 4.470 0.010 0.000 0.224 100 S C 1.929 176.488 174.600 -0.068 0.000 1.035 100 S CA 1.456 59.615 58.200 -0.068 0.000 1.018 100 S CB -0.260 62.871 63.200 -0.115 0.000 0.876 100 S HN 0.395 nan 8.310 nan 0.000 0.448 101 L N 0.747 121.942 121.223 -0.047 0.000 2.056 101 L HA -0.042 4.303 4.340 0.010 0.000 0.207 101 L C 2.376 179.332 176.870 0.142 0.000 1.078 101 L CA 0.983 55.821 54.840 -0.002 0.000 0.749 101 L CB -0.410 41.661 42.059 0.020 0.000 0.901 101 L HN 0.343 nan 8.230 nan 0.000 0.433 102 L N -0.589 120.710 121.223 0.127 0.000 2.093 102 L HA -0.178 4.167 4.340 0.010 0.000 0.208 102 L C 2.322 179.220 176.870 0.047 0.000 1.085 102 L CA 0.806 55.701 54.840 0.090 0.000 0.755 102 L CB -0.633 41.437 42.059 0.018 0.000 0.904 102 L HN 0.332 nan 8.230 nan 0.000 0.435 103 N N 0.303 119.016 118.700 0.022 0.000 2.084 103 N HA -0.197 4.549 4.740 0.010 0.000 0.190 103 N C 1.769 177.288 175.510 0.016 0.000 1.030 103 N CA 1.172 54.226 53.050 0.006 0.000 0.849 103 N CB -0.461 38.020 38.487 -0.010 0.000 1.012 103 N HN 0.144 nan 8.380 nan 0.000 0.423 104 L N 1.133 122.367 121.223 0.018 0.000 2.012 104 L HA -0.059 4.287 4.340 0.010 0.000 0.210 104 L C 2.065 178.980 176.870 0.075 0.000 1.073 104 L CA 1.753 56.615 54.840 0.037 0.000 0.748 104 L CB -1.040 41.017 42.059 -0.004 0.000 0.891 104 L HN 0.154 nan 8.230 nan 0.000 0.431 105 A N -0.843 122.045 122.820 0.114 0.000 1.940 105 A HA -0.264 4.062 4.320 0.010 0.000 0.219 105 A C 2.250 179.866 177.584 0.053 0.000 1.176 105 A CA 1.813 53.931 52.037 0.134 0.000 0.631 105 A CB -0.732 18.408 19.000 0.234 0.000 0.814 105 A HN 0.577 nan 8.150 nan 0.000 0.446 106 E N 0.283 120.499 120.200 0.027 0.000 2.072 106 E HA -0.032 4.323 4.350 0.010 0.000 0.191 106 E C 2.000 178.588 176.600 -0.021 0.000 0.985 106 E CA 1.562 57.959 56.400 -0.006 0.000 0.801 106 E CB -0.503 29.191 29.700 -0.010 0.000 0.750 106 E HN 0.456 nan 8.360 nan 0.000 0.452 107 A N 0.823 123.640 122.820 -0.005 0.000 1.902 107 A HA -0.033 4.292 4.320 0.010 0.000 0.217 107 A C 2.453 180.019 177.584 -0.030 0.000 1.181 107 A CA 2.073 54.102 52.037 -0.013 0.000 0.623 107 A CB -1.039 17.970 19.000 0.015 0.000 0.818 107 A HN 0.384 nan 8.150 nan 0.000 0.443 108 A N -0.866 121.952 122.820 -0.003 0.000 1.933 108 A HA -0.111 4.215 4.320 0.010 0.000 0.218 108 A C 2.470 179.978 177.584 -0.127 0.000 1.175 108 A CA 2.168 54.188 52.037 -0.029 0.000 0.628 108 A CB -0.946 18.075 19.000 0.034 0.000 0.814 108 A HN 0.539 nan 8.150 nan 0.000 0.444 109 S N -0.986 114.649 115.700 -0.108 0.000 2.356 109 S HA -0.151 4.325 4.470 0.010 0.000 0.223 109 S C 2.094 176.550 174.600 -0.240 0.000 1.032 109 S CA 2.212 60.320 58.200 -0.154 0.000 1.005 109 S CB -0.607 62.547 63.200 -0.076 0.000 0.867 109 S HN 0.623 nan 8.310 nan 0.000 0.449 110 T N 1.336 115.772 114.554 -0.198 0.000 2.759 110 T HA -0.139 4.217 4.350 0.010 0.000 0.269 110 T C 1.832 176.286 174.700 -0.411 0.000 1.042 110 T CA 1.539 63.494 62.100 -0.241 0.000 1.140 110 T CB -0.638 68.151 68.868 -0.131 0.000 0.864 110 T HN 0.810 nan 8.240 nan 0.000 0.455 111 C N 0.830 119.928 119.300 -0.337 0.000 2.688 111 C HA 0.393 4.859 4.460 0.010 0.000 0.297 111 C C 0.522 175.334 174.990 -0.297 0.000 1.308 111 C CA -0.932 57.895 59.018 -0.318 0.000 1.726 111 C CB -1.576 26.090 27.740 -0.124 0.000 1.982 111 C HN 0.637 nan 8.230 nan 0.000 0.604 112 H N -0.255 118.680 119.070 -0.224 0.000 2.839 112 H HA -0.146 4.414 4.556 0.007 0.000 0.298 112 H C -0.229 174.803 175.328 -0.493 0.000 1.224 112 H CA 1.508 57.275 56.048 -0.469 0.000 1.144 112 H CB -1.995 27.686 29.762 -0.137 0.000 1.372 112 H HN 0.651 nan 8.280 nan 0.000 0.408 113 D N 0.255 120.489 120.400 -0.276 0.000 2.558 113 D HA 0.093 4.738 4.640 0.010 0.000 0.221 113 D C 0.982 177.218 176.300 -0.108 0.000 1.143 113 D CA -0.381 53.560 54.000 -0.098 0.000 1.010 113 D CB -0.633 40.164 40.800 -0.006 0.000 1.068 113 D HN 0.120 nan 8.370 nan 0.000 0.511 114 F N 1.554 121.582 119.950 0.129 0.000 2.161 114 F HA -0.153 4.378 4.527 0.006 0.000 0.300 114 F C 2.531 178.412 175.800 0.135 0.000 1.089 114 F CA 0.973 59.045 58.000 0.121 0.000 1.282 114 F CB -0.507 38.553 39.000 0.101 0.000 1.010 114 F HN 0.396 nan 8.300 nan 0.000 0.485 115 A N -0.107 122.901 122.820 0.313 0.000 1.902 115 A HA -0.105 4.221 4.320 0.010 0.000 0.217 115 A C 2.381 180.136 177.584 0.285 0.000 1.181 115 A CA 1.809 54.032 52.037 0.310 0.000 0.623 115 A CB -1.178 18.017 19.000 0.325 0.000 0.818 115 A HN 0.180 nan 8.150 nan 0.000 0.443 116 V N -0.009 120.045 119.914 0.234 0.000 2.358 116 V HA -0.298 3.828 4.120 0.010 0.000 0.246 116 V C 2.644 178.814 176.094 0.126 0.000 1.047 116 V CA 2.160 64.540 62.300 0.132 0.000 1.035 116 V CB -0.665 31.273 31.823 0.192 0.000 0.658 116 V HN 0.567 nan 8.190 nan 0.000 0.452 117 M N -0.310 119.370 119.600 0.133 0.000 2.117 117 M HA -0.168 4.318 4.480 0.010 0.000 0.262 117 M C 2.382 178.772 176.300 0.151 0.000 1.065 117 M CA 2.097 57.482 55.300 0.142 0.000 1.114 117 M CB -0.593 32.081 32.600 0.122 0.000 1.361 117 M HN 0.417 nan 8.290 nan 0.000 0.408 118 A N 0.203 123.127 122.820 0.172 0.000 1.877 118 A HA -0.202 4.124 4.320 0.010 0.000 0.216 118 A C 1.981 179.628 177.584 0.105 0.000 1.186 118 A CA 1.401 53.528 52.037 0.149 0.000 0.620 118 A CB -1.033 18.073 19.000 0.178 0.000 0.822 118 A HN 0.506 nan 8.150 nan 0.000 0.443 119 F N 0.299 120.199 119.950 -0.084 0.000 2.126 119 F HA -0.174 4.358 4.527 0.009 0.000 0.299 119 F C 1.714 177.443 175.800 -0.118 0.000 1.096 119 F CA 1.467 59.337 58.000 -0.217 0.000 1.255 119 F CB -0.190 38.372 39.000 -0.730 0.000 0.997 119 F HN 0.134 nan 8.300 nan 0.000 0.479 120 L N 0.562 121.689 121.223 -0.160 0.000 2.217 120 L HA -0.148 4.198 4.340 0.010 0.000 0.211 120 L C 2.104 178.800 176.870 -0.290 0.000 1.107 120 L CA 1.070 55.750 54.840 -0.267 0.000 0.783 120 L CB -1.764 40.154 42.059 -0.235 0.000 0.919 120 L HN 0.149 nan 8.230 nan 0.000 0.442 121 N N 0.350 118.995 118.700 -0.093 0.000 2.061 121 N HA -0.166 4.580 4.740 0.010 0.000 0.193 121 N C -0.768 174.694 175.510 -0.080 0.000 1.030 121 N CA 1.866 54.933 53.050 0.028 0.000 0.856 121 N CB -1.508 37.019 38.487 0.068 0.000 1.023 121 N HN 0.281 nan 8.380 nan 0.000 0.424 122 P HA -0.060 nan 4.420 nan 0.000 0.220 122 P C 1.232 178.283 177.300 -0.414 0.000 1.148 122 P CA 0.971 63.871 63.100 -0.334 0.000 0.803 122 P CB -0.196 31.211 31.700 -0.487 0.000 0.782 123 F N -0.523 119.223 119.950 -0.340 0.000 2.146 123 F HA -0.135 4.397 4.527 0.009 0.000 0.298 123 F C 2.776 178.465 175.800 -0.186 0.000 1.096 123 F CA 1.239 59.049 58.000 -0.316 0.000 1.275 123 F CB -1.348 37.433 39.000 -0.366 0.000 1.008 123 F HN 0.031 nan 8.300 nan 0.000 0.480 124 H N 0.190 119.307 119.070 0.077 0.000 2.352 124 H HA -0.115 4.447 4.556 0.010 0.000 0.299 124 H C 2.404 177.738 175.328 0.010 0.000 1.097 124 H CA 1.577 57.649 56.048 0.039 0.000 1.311 124 H CB -0.758 29.018 29.762 0.024 0.000 1.377 124 H HN 0.280 nan 8.280 nan 0.000 0.504 125 L N 0.224 121.504 121.223 0.094 0.000 2.109 125 L HA -0.129 4.217 4.340 0.010 0.000 0.207 125 L C 2.769 179.645 176.870 0.009 0.000 1.086 125 L CA 0.825 55.685 54.840 0.035 0.000 0.760 125 L CB -0.398 41.658 42.059 -0.005 0.000 0.910 125 L HN 0.234 nan 8.230 nan 0.000 0.437 126 Q N -0.194 119.587 119.800 -0.032 0.000 2.096 126 Q HA -0.246 4.100 4.340 0.010 0.000 0.204 126 Q C 2.294 178.325 176.000 0.051 0.000 0.982 126 Q CA 1.434 57.228 55.803 -0.016 0.000 0.850 126 Q CB 0.133 28.823 28.738 -0.080 0.000 0.901 126 Q HN 0.447 nan 8.270 nan 0.000 0.422 127 Q N -0.314 119.532 119.800 0.077 0.000 2.096 127 Q HA -0.134 4.211 4.340 0.010 0.000 0.204 127 Q C 2.251 178.303 176.000 0.086 0.000 0.982 127 Q CA 1.267 57.131 55.803 0.101 0.000 0.850 127 Q CB -0.511 28.296 28.738 0.115 0.000 0.901 127 Q HN 0.293 nan 8.270 nan 0.000 0.422 128 V N 2.270 122.227 119.914 0.071 0.000 2.282 128 V HA -0.292 3.834 4.120 0.010 0.000 0.249 128 V C 1.958 178.083 176.094 0.052 0.000 1.057 128 V CA 2.022 64.354 62.300 0.054 0.000 1.032 128 V CB -0.641 31.207 31.823 0.041 0.000 0.645 128 V HN 0.353 nan 8.190 nan 0.000 0.447 129 N N -0.246 118.483 118.700 0.049 0.000 2.142 129 N HA -0.139 4.607 4.740 0.010 0.000 0.186 129 N C 1.857 177.413 175.510 0.075 0.000 1.023 129 N CA 1.320 54.400 53.050 0.049 0.000 0.852 129 N CB -0.281 38.229 38.487 0.038 0.000 0.998 129 N HN 0.577 nan 8.380 nan 0.000 0.424 130 E N 1.097 121.355 120.200 0.098 0.000 2.028 130 E HA -0.135 4.221 4.350 0.010 0.000 0.191 130 E C 1.700 178.386 176.600 0.145 0.000 0.988 130 E CA 0.793 57.277 56.400 0.141 0.000 0.799 130 E CB -0.102 29.697 29.700 0.165 0.000 0.755 130 E HN 0.478 nan 8.360 nan 0.000 0.447 131 E N 0.745 121.016 120.200 0.118 0.000 2.097 131 E HA -0.235 4.120 4.350 0.010 0.000 0.196 131 E C 1.884 178.532 176.600 0.080 0.000 1.000 131 E CA 1.446 57.908 56.400 0.102 0.000 0.804 131 E CB -0.136 29.611 29.700 0.078 0.000 0.740 131 E HN 0.218 nan 8.360 nan 0.000 0.454 132 D N 0.760 121.198 120.400 0.063 0.000 2.092 132 D HA -0.170 4.476 4.640 0.010 0.000 0.193 132 D C 1.772 178.094 176.300 0.038 0.000 0.994 132 D CA 1.477 55.501 54.000 0.040 0.000 0.828 132 D CB 0.144 40.962 40.800 0.029 0.000 0.963 132 D HN -0.015 nan 8.370 nan 0.000 0.450 133 K N -0.301 120.136 120.400 0.063 0.000 2.057 133 K HA -0.086 4.240 4.320 0.010 0.000 0.207 133 K C 2.353 178.984 176.600 0.052 0.000 1.049 133 K CA 1.141 57.464 56.287 0.060 0.000 0.931 133 K CB -0.155 32.415 32.500 0.117 0.000 0.714 133 K HN 0.293 nan 8.250 nan 0.000 0.440 134 I N 0.735 121.384 120.570 0.131 0.000 2.252 134 I HA -0.184 3.992 4.170 0.010 0.000 0.245 134 I C 2.543 178.694 176.117 0.056 0.000 1.102 134 I CA 1.355 62.752 61.300 0.162 0.000 1.385 134 I CB -0.651 37.523 38.000 0.289 0.000 1.064 134 I HN 0.276 nan 8.210 nan 0.000 0.414 135 G N -0.366 108.462 108.800 0.047 0.000 2.440 135 G HA2 -0.320 3.646 3.960 0.010 0.000 0.218 135 G HA3 -0.320 3.646 3.960 0.010 0.000 0.218 135 G C 1.789 176.662 174.900 -0.045 0.000 1.154 135 G CA 1.189 46.295 45.100 0.010 0.000 0.767 135 G HN 0.400 nan 8.290 nan 0.000 0.552 136 S N 0.122 115.786 115.700 -0.060 0.000 2.355 136 S HA -0.040 4.436 4.470 0.010 0.000 0.222 136 S C 2.435 176.927 174.600 -0.180 0.000 1.031 136 S CA 1.056 59.197 58.200 -0.098 0.000 0.993 136 S CB -0.282 62.868 63.200 -0.082 0.000 0.859 136 S HN 0.360 nan 8.310 nan 0.000 0.453 137 I N 1.258 121.670 120.570 -0.263 0.000 2.208 137 I HA -0.171 4.005 4.170 0.010 0.000 0.245 137 I C 2.372 178.178 176.117 -0.518 0.000 1.097 137 I CA 1.028 62.028 61.300 -0.499 0.000 1.363 137 I CB -0.393 37.094 38.000 -0.855 0.000 1.051 137 I HN 0.341 nan 8.210 nan 0.000 0.413 138 L N 1.194 122.209 121.223 -0.346 0.000 2.042 138 L HA -0.182 4.164 4.340 0.010 0.000 0.210 138 L C 2.550 179.323 176.870 -0.162 0.000 1.076 138 L CA 2.181 56.895 54.840 -0.210 0.000 0.749 138 L CB -0.838 41.199 42.059 -0.036 0.000 0.893 138 L HN 0.200 nan 8.230 nan 0.000 0.432 139 A N -0.495 122.245 122.820 -0.133 0.000 1.883 139 A HA -0.257 4.069 4.320 0.010 0.000 0.217 139 A C 2.324 179.840 177.584 -0.114 0.000 1.186 139 A CA 2.135 54.113 52.037 -0.099 0.000 0.624 139 A CB -0.545 18.409 19.000 -0.078 0.000 0.822 139 A HN 0.539 nan 8.150 nan 0.000 0.444 140 K N -0.571 119.736 120.400 -0.155 0.000 2.026 140 K HA -0.074 4.252 4.320 0.010 0.000 0.208 140 K C 1.875 178.390 176.600 -0.141 0.000 1.048 140 K CA 1.432 57.631 56.287 -0.147 0.000 0.929 140 K CB -0.451 31.940 32.500 -0.182 0.000 0.713 140 K HN 0.269 nan 8.250 nan 0.000 0.439 141 V N 1.361 121.149 119.914 -0.210 0.000 2.287 141 V HA -0.276 3.850 4.120 0.010 0.000 0.248 141 V C 2.145 178.179 176.094 -0.101 0.000 1.053 141 V CA 2.197 64.385 62.300 -0.187 0.000 1.027 141 V CB -0.628 31.009 31.823 -0.311 0.000 0.646 141 V HN 0.435 nan 8.190 nan 0.000 0.447 142 T N -0.713 113.786 114.554 -0.091 0.000 2.746 142 T HA -0.214 4.142 4.350 0.010 0.000 0.267 142 T C 1.751 176.431 174.700 -0.033 0.000 1.039 142 T CA 1.793 63.864 62.100 -0.050 0.000 1.142 142 T CB -0.358 68.484 68.868 -0.044 0.000 0.866 142 T HN 0.519 nan 8.240 nan 0.000 0.444 143 D N 0.906 121.281 120.400 -0.041 0.000 2.084 143 D HA -0.077 4.569 4.640 0.010 0.000 0.196 143 D C 2.235 178.527 176.300 -0.014 0.000 0.985 143 D CA 1.106 55.090 54.000 -0.027 0.000 0.826 143 D CB -0.116 40.663 40.800 -0.035 0.000 0.978 143 D HN 0.424 nan 8.370 nan 0.000 0.456 144 E N -0.348 119.842 120.200 -0.017 0.000 2.153 144 E HA -0.175 4.181 4.350 0.010 0.000 0.194 144 E C 1.539 178.159 176.600 0.033 0.000 0.988 144 E CA 0.630 57.036 56.400 0.009 0.000 0.811 144 E CB -0.132 29.577 29.700 0.015 0.000 0.746 144 E HN 0.182 nan 8.360 nan 0.000 0.466 145 N N 0.923 119.639 118.700 0.026 0.000 2.550 145 N HA -0.074 4.672 4.740 0.010 0.000 0.186 145 N C 1.182 176.721 175.510 0.048 0.000 1.110 145 N CA 0.384 53.465 53.050 0.052 0.000 0.912 145 N CB 0.069 38.580 38.487 0.040 0.000 0.968 145 N HN 0.066 nan 8.380 nan 0.000 0.448 146 R N -1.433 119.085 120.500 0.031 0.000 2.241 146 R HA 0.032 4.378 4.340 0.010 0.000 0.224 146 R C -0.044 176.277 176.300 0.034 0.000 1.101 146 R CA 0.798 56.914 56.100 0.028 0.000 0.995 146 R CB -0.004 30.305 30.300 0.016 0.000 0.870 146 R HN 0.052 nan 8.270 nan 0.000 0.463 147 T N 2.027 116.606 114.554 0.042 0.000 2.786 147 T HA 0.274 4.630 4.350 0.010 0.000 0.283 147 T C -2.576 172.160 174.700 0.060 0.000 0.992 147 T CA -1.686 60.440 62.100 0.043 0.000 0.954 147 T CB 2.125 71.014 68.868 0.035 0.000 0.934 147 T HN -0.199 nan 8.240 nan 0.000 0.440 148 P HA 0.159 nan 4.420 nan 0.000 0.260 148 P C 1.126 178.468 177.300 0.070 0.000 1.172 148 P CA 1.156 64.298 63.100 0.069 0.000 0.760 148 P CB 0.235 31.967 31.700 0.053 0.000 0.773 149 G N 2.614 111.471 108.800 0.094 0.000 2.253 149 G HA2 -0.351 3.615 3.960 0.010 0.000 0.251 149 G HA3 -0.351 3.615 3.960 0.010 0.000 0.251 149 G C 0.761 175.719 174.900 0.095 0.000 0.998 149 G CA 0.344 45.493 45.100 0.081 0.000 0.621 149 G HN 0.557 nan 8.290 nan 0.000 0.524 150 L N 0.514 121.795 121.223 0.097 0.000 2.093 150 L HA 0.318 4.664 4.340 0.010 0.000 0.208 150 L C 2.484 179.432 176.870 0.131 0.000 1.085 150 L CA 2.722 57.615 54.840 0.088 0.000 0.755 150 L CB -0.450 41.647 42.059 0.064 0.000 0.904 150 L HN 0.410 nan 8.230 nan 0.000 0.435 151 L N -0.475 120.862 121.223 0.190 0.000 2.083 151 L HA -0.168 4.178 4.340 0.010 0.000 0.209 151 L C 2.657 179.784 176.870 0.428 0.000 1.083 151 L CA 1.609 56.607 54.840 0.263 0.000 0.752 151 L CB -0.675 41.539 42.059 0.259 0.000 0.899 151 L HN 0.258 nan 8.230 nan 0.000 0.433 152 R N -0.108 120.619 120.500 0.379 0.000 2.081 152 R HA -0.136 4.210 4.340 0.010 0.000 0.235 152 R C 2.560 178.934 176.300 0.125 0.000 1.131 152 R CA 1.718 57.914 56.100 0.161 0.000 0.960 152 R CB -0.764 29.491 30.300 -0.075 0.000 0.856 152 R HN 0.681 nan 8.270 nan 0.000 0.436 153 S N -0.508 115.255 115.700 0.105 0.000 2.447 153 S HA -0.043 4.433 4.470 0.010 0.000 0.233 153 S C 1.589 176.245 174.600 0.092 0.000 1.006 153 S CA 0.842 59.084 58.200 0.070 0.000 0.957 153 S CB -0.094 63.136 63.200 0.050 0.000 0.773 153 S HN 0.231 nan 8.310 nan 0.000 0.507 154 L N 1.218 122.523 121.223 0.137 0.000 2.513 154 L HA 0.237 4.583 4.340 0.010 0.000 0.222 154 L C 2.111 179.123 176.870 0.237 0.000 1.096 154 L CA 0.949 55.871 54.840 0.138 0.000 0.857 154 L CB -1.206 40.910 42.059 0.096 0.000 1.026 154 L HN 0.339 nan 8.230 nan 0.000 0.469 155 D N 0.191 120.781 120.400 0.317 0.000 2.144 155 D HA -0.176 4.470 4.640 0.010 0.000 0.199 155 D C 2.197 178.656 176.300 0.266 0.000 0.984 155 D CA 0.958 55.181 54.000 0.372 0.000 0.834 155 D CB 0.475 41.528 40.800 0.421 0.000 0.955 155 D HN -0.001 nan 8.370 nan 0.000 0.465 156 V N -0.935 119.078 119.914 0.164 0.000 2.649 156 V HA -0.048 4.078 4.120 0.010 0.000 0.248 156 V C 2.015 178.165 176.094 0.092 0.000 1.054 156 V CA 0.791 63.151 62.300 0.100 0.000 1.073 156 V CB 0.405 32.255 31.823 0.045 0.000 0.699 156 V HN 0.134 nan 8.190 nan 0.000 0.463 157 V N -0.519 119.448 119.914 0.088 0.000 2.283 157 V HA 0.051 4.177 4.120 0.010 0.000 0.239 157 V C 1.101 177.225 176.094 0.050 0.000 1.035 157 V CA 1.260 63.593 62.300 0.055 0.000 1.018 157 V CB -0.136 31.706 31.823 0.032 0.000 0.658 157 V HN 0.508 nan 8.190 nan 0.000 0.459 158 S N -0.674 115.052 115.700 0.043 0.000 2.585 158 S HA 0.670 5.146 4.470 0.010 0.000 0.277 158 S C -0.670 173.959 174.600 0.048 0.000 1.241 158 S CA -0.355 57.807 58.200 -0.064 0.000 1.041 158 S CB 1.107 64.183 63.200 -0.207 0.000 0.987 158 S HN 0.324 nan 8.310 nan 0.000 0.512 159 F N 0.000 119.975 119.950 0.042 0.000 2.286 159 F HA 0.000 4.533 4.527 0.009 0.000 0.279 159 F CA 0.000 58.047 58.000 0.079 0.000 1.383 159 F CB 0.000 39.047 39.000 0.078 0.000 1.145 159 F HN 0.000 nan 8.300 nan 0.000 0.574