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 2o70_1_A DATA FIRST_RESID 2 DATA SEQUENCE DINVVNALAY EDFVKLFGNV VEKCPLISAA IWSYRPFKDL ADIEARISEF DATA SEQUENCE IHSLPDSGKE GILRCHPDLA GRDLQSGTLT PESQEEQSQA GMTTLDSAEI DATA SEQUENCE VHMYRLNSEY KERFGFPFVI CARLNNKADI VRQLSERLKN RRTAELECAI DATA SEQUENCE EEVKKICSLR LHSIV 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 2 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.349 176.300 0.082 0.000 2.045 2 D CA 0.000 54.033 54.000 0.054 0.000 0.868 2 D CB 0.000 40.829 40.800 0.048 0.000 0.688 3 I N 4.070 124.688 120.570 0.080 0.000 2.454 3 I HA -0.098 4.038 4.170 -0.058 0.000 0.254 3 I C 1.450 177.645 176.117 0.129 0.000 1.156 3 I CA 1.558 62.926 61.300 0.113 0.000 1.433 3 I CB -0.358 37.700 38.000 0.096 0.000 1.082 3 I HN 0.426 nan 8.210 nan 0.000 0.432 4 N N -0.884 117.872 118.700 0.093 0.000 2.188 4 N HA -0.156 4.549 4.740 -0.058 0.000 0.184 4 N C 1.969 177.540 175.510 0.103 0.000 1.018 4 N CA 1.252 54.352 53.050 0.084 0.000 0.858 4 N CB -0.217 38.303 38.487 0.056 0.000 0.989 4 N HN 0.327 nan 8.380 nan 0.000 0.426 5 V N 0.468 120.446 119.914 0.108 0.000 2.379 5 V HA -0.142 3.943 4.120 -0.058 0.000 0.245 5 V C 1.883 178.088 176.094 0.186 0.000 1.044 5 V CA 1.338 63.709 62.300 0.118 0.000 1.036 5 V CB -0.243 31.634 31.823 0.090 0.000 0.664 5 V HN 0.087 nan 8.190 nan 0.000 0.453 6 V N 1.182 121.237 119.914 0.235 0.000 2.287 6 V HA -0.236 3.849 4.120 -0.058 0.000 0.248 6 V C 2.422 178.776 176.094 0.434 0.000 1.053 6 V CA 2.504 65.037 62.300 0.388 0.000 1.027 6 V CB -1.094 30.972 31.823 0.406 0.000 0.646 6 V HN 0.599 nan 8.190 nan 0.000 0.447 7 N N 0.402 119.284 118.700 0.304 0.000 2.364 7 N HA -0.089 4.616 4.740 -0.058 0.000 0.183 7 N C 1.546 177.138 175.510 0.137 0.000 1.022 7 N CA 1.482 54.647 53.050 0.191 0.000 0.883 7 N CB -0.277 38.262 38.487 0.087 0.000 0.965 7 N HN 0.541 nan 8.380 nan 0.000 0.438 8 A N 0.072 122.995 122.820 0.171 0.000 2.275 8 A HA 0.203 4.489 4.320 -0.058 0.000 0.212 8 A C 0.800 178.513 177.584 0.215 0.000 1.201 8 A CA -0.252 51.873 52.037 0.146 0.000 0.843 8 A CB -0.053 19.009 19.000 0.103 0.000 0.873 8 A HN 0.124 nan 8.150 nan 0.000 0.492 9 L N 0.875 122.293 121.223 0.326 0.000 2.453 9 L HA 0.300 4.606 4.340 -0.058 0.000 0.272 9 L C 1.035 178.168 176.870 0.438 0.000 1.182 9 L CA -0.477 54.579 54.840 0.360 0.000 0.858 9 L CB 0.622 42.972 42.059 0.485 0.000 1.120 9 L HN 0.325 nan 8.230 nan 0.000 0.474 10 A N 3.078 126.030 122.820 0.220 0.000 2.448 10 A HA 0.044 4.329 4.320 -0.058 0.000 0.239 10 A C 0.769 178.244 177.584 -0.182 0.000 1.080 10 A CA 0.030 52.099 52.037 0.052 0.000 0.779 10 A CB -0.021 18.889 19.000 -0.151 0.000 1.026 10 A HN 0.832 nan 8.150 nan 0.000 0.499 11 Y N -0.711 119.163 120.300 -0.710 0.000 2.274 11 Y HA -0.153 4.364 4.550 -0.055 0.000 0.290 11 Y C 1.658 177.291 175.900 -0.446 0.000 1.145 11 Y CA 1.654 58.998 58.100 -1.261 0.000 1.203 11 Y CB -0.505 36.833 38.460 -1.871 0.000 0.984 11 Y HN 0.762 nan 8.280 nan 0.000 0.533 12 E N 0.775 120.652 120.200 -0.538 0.000 2.077 12 E HA -0.190 4.126 4.350 -0.058 0.000 0.193 12 E C 1.622 178.172 176.600 -0.082 0.000 0.989 12 E CA 1.455 57.731 56.400 -0.206 0.000 0.800 12 E CB -0.160 29.368 29.700 -0.288 0.000 0.746 12 E HN 0.591 nan 8.360 nan 0.000 0.452 13 D N -0.004 120.349 120.400 -0.080 0.000 2.183 13 D HA -0.118 4.487 4.640 -0.058 0.000 0.203 13 D C 1.672 178.004 176.300 0.053 0.000 0.969 13 D CA 0.577 54.567 54.000 -0.016 0.000 0.842 13 D CB -0.223 40.577 40.800 0.001 0.000 0.957 13 D HN 0.088 nan 8.370 nan 0.000 0.484 14 F N 1.626 121.587 119.950 0.018 0.000 2.102 14 F HA -0.208 4.283 4.527 -0.060 0.000 0.298 14 F C 2.236 178.133 175.800 0.161 0.000 1.105 14 F CA 1.050 59.169 58.000 0.197 0.000 1.239 14 F CB -0.142 39.041 39.000 0.304 0.000 0.991 14 F HN -0.243 nan 8.300 nan 0.000 0.474 15 V N 0.369 120.436 119.914 0.255 0.000 2.427 15 V HA -0.295 3.791 4.120 -0.058 0.000 0.248 15 V C 2.320 178.420 176.094 0.010 0.000 1.051 15 V CA 2.149 64.537 62.300 0.148 0.000 1.048 15 V CB -0.728 31.170 31.823 0.125 0.000 0.666 15 V HN 0.261 nan 8.190 nan 0.000 0.456 16 K N 0.261 120.641 120.400 -0.033 0.000 2.057 16 K HA -0.186 4.099 4.320 -0.058 0.000 0.207 16 K C 1.953 178.451 176.600 -0.169 0.000 1.049 16 K CA 1.681 57.918 56.287 -0.084 0.000 0.931 16 K CB -0.385 32.066 32.500 -0.081 0.000 0.714 16 K HN 0.336 nan 8.250 nan 0.000 0.440 17 L N -0.579 120.469 121.223 -0.293 0.000 2.068 17 L HA 0.120 4.425 4.340 -0.058 0.000 0.204 17 L C 1.219 177.704 176.870 -0.642 0.000 1.076 17 L CA 1.673 56.183 54.840 -0.550 0.000 0.753 17 L CB -0.198 41.355 42.059 -0.844 0.000 0.910 17 L HN 0.168 nan 8.230 nan 0.000 0.439 18 F N -0.876 118.887 119.950 -0.311 0.000 2.678 18 F HA 0.372 4.867 4.527 -0.053 0.000 0.305 18 F C 2.158 177.856 175.800 -0.170 0.000 1.090 18 F CA 0.219 58.033 58.000 -0.311 0.000 1.272 18 F CB -0.729 37.922 39.000 -0.581 0.000 1.060 18 F HN 0.061 nan 8.300 nan 0.000 0.576 19 G N -0.264 108.539 108.800 0.005 0.000 2.535 19 G HA2 -0.252 3.674 3.960 -0.058 0.000 0.218 19 G HA3 -0.252 3.674 3.960 -0.058 0.000 0.218 19 G C 1.245 176.146 174.900 0.002 0.000 1.122 19 G CA 0.566 45.679 45.100 0.021 0.000 0.769 19 G HN 0.403 nan 8.290 nan 0.000 0.549 20 N N -0.112 118.581 118.700 -0.012 0.000 2.291 20 N HA 0.112 4.817 4.740 -0.058 0.000 0.244 20 N C 1.431 176.935 175.510 -0.010 0.000 1.216 20 N CA -0.202 52.835 53.050 -0.023 0.000 0.879 20 N CB 0.730 39.193 38.487 -0.040 0.000 1.167 20 N HN 0.044 nan 8.380 nan 0.000 0.515 21 V N 0.365 120.292 119.914 0.022 0.000 2.626 21 V HA -0.022 4.064 4.120 -0.058 0.000 0.252 21 V C 0.660 176.769 176.094 0.025 0.000 1.067 21 V CA 1.041 63.361 62.300 0.035 0.000 1.081 21 V CB 0.165 32.026 31.823 0.063 0.000 0.686 21 V HN 0.049 nan 8.190 nan 0.000 0.468 22 V N 0.664 120.587 119.914 0.016 0.000 2.409 22 V HA 0.329 4.414 4.120 -0.058 0.000 0.291 22 V C -0.034 176.026 176.094 -0.057 0.000 1.020 22 V CA -0.987 61.325 62.300 0.019 0.000 0.848 22 V CB 1.560 33.415 31.823 0.052 0.000 0.990 22 V HN 0.396 nan 8.190 nan 0.000 0.430 23 E N 5.083 125.175 120.200 -0.180 0.000 2.585 23 E HA -0.012 4.304 4.350 -0.058 0.000 0.252 23 E C 0.633 177.086 176.600 -0.245 0.000 0.981 23 E CA 0.594 56.808 56.400 -0.310 0.000 0.943 23 E CB -0.088 29.211 29.700 -0.669 0.000 0.923 23 E HN 0.577 nan 8.360 nan 0.000 0.486 24 K N 2.330 122.650 120.400 -0.133 0.000 3.020 24 K HA -0.224 4.062 4.320 -0.058 0.000 0.266 24 K C -0.776 175.799 176.600 -0.041 0.000 1.067 24 K CA 0.838 57.079 56.287 -0.076 0.000 0.780 24 K CB -2.285 30.171 32.500 -0.074 0.000 1.220 24 K HN 0.479 nan 8.250 nan 0.000 0.483 25 C N 0.750 120.031 119.300 -0.032 0.000 3.094 25 C HA 0.161 4.587 4.460 -0.058 0.000 0.262 25 C C -0.586 174.409 174.990 0.008 0.000 1.459 25 C CA -1.157 57.864 59.018 0.005 0.000 1.570 25 C CB 0.097 27.855 27.740 0.030 0.000 2.056 25 C HN 0.322 nan 8.230 nan 0.000 0.499 26 P HA -0.144 nan 4.420 nan 0.000 0.222 26 P C 1.634 178.942 177.300 0.014 0.000 1.147 26 P CA 0.892 64.002 63.100 0.016 0.000 0.790 26 P CB 0.238 31.946 31.700 0.014 0.000 0.780 27 L N -0.113 121.113 121.223 0.005 0.000 2.081 27 L HA -0.153 4.152 4.340 -0.058 0.000 0.212 27 L C 2.349 179.150 176.870 -0.116 0.000 1.080 27 L CA 1.672 56.503 54.840 -0.015 0.000 0.754 27 L CB -1.304 40.777 42.059 0.037 0.000 0.893 27 L HN -0.159 nan 8.230 nan 0.000 0.433 28 I N -0.737 119.760 120.570 -0.122 0.000 2.202 28 I HA -0.278 3.857 4.170 -0.058 0.000 0.242 28 I C 2.637 178.647 176.117 -0.179 0.000 1.091 28 I CA 1.405 62.528 61.300 -0.294 0.000 1.368 28 I CB -0.537 37.403 38.000 -0.100 0.000 1.058 28 I HN 0.490 nan 8.210 nan 0.000 0.410 29 S N 1.411 117.116 115.700 0.010 0.000 2.368 29 S HA -0.149 4.287 4.470 -0.058 0.000 0.225 29 S C 2.273 177.059 174.600 0.310 0.000 1.030 29 S CA 0.894 59.217 58.200 0.204 0.000 0.999 29 S CB -0.624 62.706 63.200 0.217 0.000 0.844 29 S HN 0.381 nan 8.310 nan 0.000 0.459 30 A N 2.234 125.147 122.820 0.155 0.000 1.908 30 A HA 0.223 4.509 4.320 -0.058 0.000 0.218 30 A C 2.569 180.189 177.584 0.061 0.000 1.181 30 A CA 1.991 54.091 52.037 0.105 0.000 0.627 30 A CB -1.552 17.452 19.000 0.006 0.000 0.818 30 A HN 0.937 nan 8.150 nan 0.000 0.445 31 A N 0.729 123.516 122.820 -0.056 0.000 1.877 31 A HA -0.096 4.190 4.320 -0.058 0.000 0.216 31 A C 2.132 179.754 177.584 0.063 0.000 1.186 31 A CA 1.554 53.541 52.037 -0.083 0.000 0.620 31 A CB -0.856 17.892 19.000 -0.420 0.000 0.822 31 A HN 1.024 nan 8.150 nan 0.000 0.443 32 I N -4.319 116.326 120.570 0.125 0.000 2.614 32 I HA -0.156 3.979 4.170 -0.058 0.000 0.258 32 I C 2.215 178.548 176.117 0.361 0.000 1.189 32 I CA 1.394 62.920 61.300 0.376 0.000 1.462 32 I CB -0.414 37.763 38.000 0.296 0.000 1.092 32 I HN 0.503 nan 8.210 nan 0.000 0.442 33 W N 2.389 123.637 121.300 -0.088 0.000 2.364 33 W HA -0.181 4.442 4.660 -0.063 0.000 0.281 33 W C 2.395 178.740 176.519 -0.289 0.000 1.219 33 W CA 1.889 59.010 57.345 -0.374 0.000 1.220 33 W CB -0.147 29.018 29.460 -0.491 0.000 1.127 33 W HN 0.080 nan 8.180 nan 0.000 0.556 34 S N -0.660 114.946 115.700 -0.157 0.000 2.440 34 S HA -0.224 4.211 4.470 -0.058 0.000 0.238 34 S C 0.886 175.109 174.600 -0.628 0.000 1.010 34 S CA 1.274 59.207 58.200 -0.445 0.000 0.972 34 S CB -0.573 62.334 63.200 -0.489 0.000 0.774 34 S HN 0.409 nan 8.310 nan 0.000 0.501 35 Y N 1.862 121.982 120.300 -0.300 0.000 2.461 35 Y HA 0.204 4.717 4.550 -0.062 0.000 0.277 35 Y C 1.039 176.537 175.900 -0.670 0.000 1.182 35 Y CA -0.609 57.291 58.100 -0.333 0.000 1.276 35 Y CB -0.373 38.014 38.460 -0.122 0.000 1.087 35 Y HN 0.199 nan 8.280 nan 0.000 0.519 36 R N 1.968 121.931 120.500 -0.895 0.000 2.734 36 R HA 0.207 4.513 4.340 -0.058 0.000 0.266 36 R C -2.505 173.423 176.300 -0.620 0.000 1.044 36 R CA -1.400 54.029 56.100 -1.117 0.000 1.128 36 R CB -0.603 29.034 30.300 -1.104 0.000 1.010 36 R HN -0.036 nan 8.270 nan 0.000 0.461 37 P HA 0.124 nan 4.420 nan 0.000 0.278 37 P C -1.110 175.917 177.300 -0.455 0.000 1.238 37 P CA -0.300 62.534 63.100 -0.443 0.000 0.794 37 P CB 0.471 32.050 31.700 -0.201 0.000 0.955 38 F N 1.078 120.998 119.950 -0.049 0.000 2.404 38 F HA 0.312 4.800 4.527 -0.065 0.000 0.345 38 F C 2.055 177.843 175.800 -0.020 0.000 1.110 38 F CA -0.438 57.545 58.000 -0.029 0.000 1.130 38 F CB 1.126 40.116 39.000 -0.016 0.000 1.129 38 F HN 0.296 nan 8.300 nan 0.000 0.500 39 K N 0.621 121.106 120.400 0.142 0.000 2.057 39 K HA -0.136 4.150 4.320 -0.058 0.000 0.207 39 K C -0.443 176.206 176.600 0.081 0.000 1.049 39 K CA 1.806 58.139 56.287 0.077 0.000 0.931 39 K CB 0.025 32.553 32.500 0.047 0.000 0.714 39 K HN 0.910 nan 8.250 nan 0.000 0.440 40 D N -3.557 116.898 120.400 0.093 0.000 2.865 40 D HA -0.040 4.566 4.640 -0.058 0.000 0.343 40 D C 0.224 176.525 176.300 0.001 0.000 1.372 40 D CA -0.735 53.294 54.000 0.048 0.000 0.862 40 D CB 0.045 40.860 40.800 0.025 0.000 1.425 40 D HN -0.189 nan 8.370 nan 0.000 0.501 41 L N 0.492 121.686 121.223 -0.048 0.000 2.079 41 L HA 0.076 4.381 4.340 -0.058 0.000 0.210 41 L C 2.206 179.013 176.870 -0.105 0.000 1.081 41 L CA 2.655 57.420 54.840 -0.126 0.000 0.752 41 L CB -1.047 40.909 42.059 -0.172 0.000 0.896 41 L HN 0.679 nan 8.230 nan 0.000 0.433 42 A N -1.122 121.672 122.820 -0.044 0.000 1.972 42 A HA -0.263 4.023 4.320 -0.058 0.000 0.219 42 A C 2.073 179.641 177.584 -0.026 0.000 1.169 42 A CA 1.817 53.840 52.037 -0.023 0.000 0.635 42 A CB -0.802 18.198 19.000 -0.000 0.000 0.810 42 A HN 0.555 nan 8.150 nan 0.000 0.446 43 D N -0.018 120.378 120.400 -0.007 0.000 2.117 43 D HA -0.097 4.508 4.640 -0.058 0.000 0.198 43 D C 1.756 178.054 176.300 -0.003 0.000 0.982 43 D CA 1.197 55.221 54.000 0.039 0.000 0.828 43 D CB -0.235 40.645 40.800 0.132 0.000 0.967 43 D HN 0.476 nan 8.370 nan 0.000 0.464 44 I N 0.740 121.210 120.570 -0.166 0.000 2.127 44 I HA -0.240 3.896 4.170 -0.058 0.000 0.241 44 I C 2.351 178.345 176.117 -0.204 0.000 1.075 44 I CA 1.208 62.269 61.300 -0.399 0.000 1.334 44 I CB -0.301 37.301 38.000 -0.664 0.000 1.040 44 I HN 0.095 nan 8.210 nan 0.000 0.405 45 E N 0.889 121.003 120.200 -0.145 0.000 2.085 45 E HA -0.243 4.073 4.350 -0.058 0.000 0.194 45 E C 2.336 178.907 176.600 -0.048 0.000 0.994 45 E CA 1.388 57.741 56.400 -0.079 0.000 0.801 45 E CB -0.222 29.452 29.700 -0.044 0.000 0.743 45 E HN 0.546 nan 8.360 nan 0.000 0.453 46 A N 1.706 124.499 122.820 -0.044 0.000 1.902 46 A HA -0.176 4.109 4.320 -0.058 0.000 0.217 46 A C 2.116 179.677 177.584 -0.039 0.000 1.181 46 A CA 1.097 53.111 52.037 -0.039 0.000 0.623 46 A CB -0.251 18.729 19.000 -0.034 0.000 0.818 46 A HN 0.025 nan 8.150 nan 0.000 0.443 47 R N -0.408 120.070 120.500 -0.035 0.000 2.073 47 R HA 0.035 4.340 4.340 -0.058 0.000 0.229 47 R C 2.036 178.353 176.300 0.027 0.000 1.120 47 R CA 1.193 57.265 56.100 -0.046 0.000 0.967 47 R CB -0.824 29.484 30.300 0.013 0.000 0.862 47 R HN 0.643 nan 8.270 nan 0.000 0.436 48 I N 0.396 120.978 120.570 0.021 0.000 2.179 48 I HA -0.299 3.837 4.170 -0.058 0.000 0.242 48 I C 2.605 178.787 176.117 0.108 0.000 1.088 48 I CA 1.466 62.802 61.300 0.060 0.000 1.357 48 I CB -0.389 37.614 38.000 0.006 0.000 1.051 48 I HN 0.150 nan 8.210 nan 0.000 0.409 49 S N 0.493 116.221 115.700 0.047 0.000 2.370 49 S HA -0.239 4.196 4.470 -0.058 0.000 0.226 49 S C 1.873 176.510 174.600 0.062 0.000 1.033 49 S CA 1.774 59.995 58.200 0.036 0.000 1.011 49 S CB -0.259 62.926 63.200 -0.025 0.000 0.852 49 S HN 0.446 nan 8.310 nan 0.000 0.457 50 E N -0.492 119.737 120.200 0.047 0.000 2.106 50 E HA -0.090 4.226 4.350 -0.058 0.000 0.192 50 E C 1.746 178.415 176.600 0.115 0.000 0.984 50 E CA 1.215 57.648 56.400 0.054 0.000 0.806 50 E CB -0.283 29.407 29.700 -0.016 0.000 0.750 50 E HN 0.665 nan 8.360 nan 0.000 0.458 51 F N 1.392 121.354 119.950 0.019 0.000 2.102 51 F HA -0.179 4.363 4.527 0.024 0.000 0.298 51 F C 2.010 177.847 175.800 0.061 0.000 1.105 51 F CA 1.370 59.403 58.000 0.054 0.000 1.239 51 F CB -0.044 39.003 39.000 0.078 0.000 0.991 51 F HN -0.097 nan 8.300 nan 0.000 0.474 52 I N -0.679 120.032 120.570 0.235 0.000 2.226 52 I HA -0.349 3.786 4.170 -0.058 0.000 0.245 52 I C 2.562 178.703 176.117 0.039 0.000 1.100 52 I CA 1.639 63.018 61.300 0.132 0.000 1.374 52 I CB -0.805 37.284 38.000 0.148 0.000 1.057 52 I HN 0.252 nan 8.210 nan 0.000 0.413 53 H N 0.479 119.527 119.070 -0.037 0.000 2.422 53 H HA -0.167 4.342 4.556 -0.078 0.000 0.298 53 H C 2.437 177.713 175.328 -0.087 0.000 1.098 53 H CA 1.760 57.775 56.048 -0.054 0.000 1.315 53 H CB 0.295 30.035 29.762 -0.037 0.000 1.382 53 H HN 0.376 nan 8.280 nan 0.000 0.523 54 S N 0.361 116.010 115.700 -0.086 0.000 2.481 54 S HA 0.009 4.445 4.470 -0.058 0.000 0.231 54 S C 1.057 175.526 174.600 -0.219 0.000 0.996 54 S CA -0.127 57.970 58.200 -0.171 0.000 0.942 54 S CB -0.401 62.690 63.200 -0.182 0.000 0.768 54 S HN 0.193 nan 8.310 nan 0.000 0.520 55 L N 2.522 123.605 121.223 -0.233 0.000 2.464 55 L HA 0.359 4.664 4.340 -0.058 0.000 0.264 55 L C -1.819 174.970 176.870 -0.135 0.000 1.199 55 L CA -2.167 52.557 54.840 -0.192 0.000 0.818 55 L CB -0.173 41.795 42.059 -0.152 0.000 1.102 55 L HN 0.133 nan 8.230 nan 0.000 0.473 56 P HA 0.025 nan 4.420 nan 0.000 0.272 56 P C -0.230 177.032 177.300 -0.064 0.000 1.240 56 P CA -0.348 62.707 63.100 -0.074 0.000 0.791 56 P CB 0.683 32.354 31.700 -0.048 0.000 0.978 57 D N 0.151 120.519 120.400 -0.052 0.000 2.158 57 D HA -0.161 4.445 4.640 -0.058 0.000 0.197 57 D C 1.967 178.254 176.300 -0.021 0.000 0.995 57 D CA 2.058 56.035 54.000 -0.039 0.000 0.846 57 D CB -0.523 40.267 40.800 -0.016 0.000 0.941 57 D HN 0.470 nan 8.370 nan 0.000 0.456 58 S N -0.403 115.294 115.700 -0.005 0.000 2.399 58 S HA -0.086 4.349 4.470 -0.058 0.000 0.231 58 S C 2.223 176.827 174.600 0.007 0.000 1.022 58 S CA 1.344 59.552 58.200 0.014 0.000 0.983 58 S CB -0.768 62.443 63.200 0.019 0.000 0.803 58 S HN 0.260 nan 8.310 nan 0.000 0.480 59 G N 1.784 110.578 108.800 -0.011 0.000 2.402 59 G HA2 -0.093 3.832 3.960 -0.058 0.000 0.216 59 G HA3 -0.093 3.832 3.960 -0.058 0.000 0.216 59 G C 1.538 176.432 174.900 -0.010 0.000 1.162 59 G CA 0.644 45.741 45.100 -0.004 0.000 0.777 59 G HN 0.564 nan 8.290 nan 0.000 0.539 60 K N 0.441 120.815 120.400 -0.043 0.000 2.026 60 K HA -0.070 4.215 4.320 -0.058 0.000 0.208 60 K C 2.447 178.967 176.600 -0.133 0.000 1.048 60 K CA 1.416 57.655 56.287 -0.079 0.000 0.929 60 K CB -0.159 32.281 32.500 -0.101 0.000 0.713 60 K HN 0.382 nan 8.250 nan 0.000 0.439 61 E N 0.039 120.168 120.200 -0.118 0.000 2.077 61 E HA -0.151 4.164 4.350 -0.058 0.000 0.193 61 E C 2.203 178.794 176.600 -0.015 0.000 0.989 61 E CA 1.034 57.363 56.400 -0.118 0.000 0.800 61 E CB -0.230 29.507 29.700 0.060 0.000 0.746 61 E HN 0.456 nan 8.360 nan 0.000 0.452 62 G N 1.624 110.437 108.800 0.021 0.000 2.476 62 G HA2 -0.274 3.652 3.960 -0.058 0.000 0.218 62 G HA3 -0.274 3.652 3.960 -0.058 0.000 0.218 62 G C 1.612 176.551 174.900 0.065 0.000 1.164 62 G CA 0.808 45.940 45.100 0.053 0.000 0.768 62 G HN 0.131 nan 8.290 nan 0.000 0.560 63 I N 0.383 120.984 120.570 0.051 0.000 2.163 63 I HA -0.186 3.950 4.170 -0.058 0.000 0.243 63 I C 2.764 178.983 176.117 0.169 0.000 1.085 63 I CA 0.855 62.215 61.300 0.100 0.000 1.347 63 I CB -0.237 37.812 38.000 0.082 0.000 1.044 63 I HN 0.153 nan 8.210 nan 0.000 0.408 64 L N 0.044 121.277 121.223 0.017 0.000 2.046 64 L HA -0.188 4.117 4.340 -0.058 0.000 0.208 64 L C 2.556 179.523 176.870 0.161 0.000 1.077 64 L CA 1.343 56.157 54.840 -0.043 0.000 0.747 64 L CB -0.549 41.329 42.059 -0.301 0.000 0.896 64 L HN 0.166 nan 8.230 nan 0.000 0.432 65 R N -1.173 119.421 120.500 0.156 0.000 2.328 65 R HA -0.075 4.230 4.340 -0.058 0.000 0.207 65 R C 2.012 178.401 176.300 0.148 0.000 1.056 65 R CA 0.640 56.843 56.100 0.172 0.000 1.016 65 R CB -0.376 30.014 30.300 0.150 0.000 0.872 65 R HN 0.389 nan 8.270 nan 0.000 0.471 66 C N -0.459 118.936 119.300 0.159 0.000 2.618 66 C HA 0.096 4.521 4.460 -0.058 0.000 0.264 66 C C 0.490 175.490 174.990 0.017 0.000 1.334 66 C CA -0.239 58.822 59.018 0.071 0.000 1.731 66 C CB -1.143 26.610 27.740 0.021 0.000 1.852 66 C HN 0.357 nan 8.230 nan 0.000 0.566 67 H N 1.200 120.285 119.070 0.024 0.000 2.487 67 H HA 0.362 4.882 4.556 -0.060 0.000 0.333 67 H C -2.063 173.282 175.328 0.027 0.000 1.114 67 H CA -1.089 54.967 56.048 0.013 0.000 1.310 67 H CB 0.436 30.193 29.762 -0.008 0.000 1.462 67 H HN 0.170 nan 8.280 nan 0.000 0.516 68 P HA 0.110 nan 4.420 nan 0.000 0.282 68 P C -0.587 176.767 177.300 0.091 0.000 1.259 68 P CA -0.665 62.485 63.100 0.084 0.000 0.826 68 P CB 1.203 32.934 31.700 0.050 0.000 1.064 69 D N 0.573 121.017 120.400 0.074 0.000 2.382 69 D HA 0.153 4.758 4.640 -0.058 0.000 0.245 69 D C 0.366 176.704 176.300 0.063 0.000 1.120 69 D CA 0.043 54.081 54.000 0.064 0.000 0.890 69 D CB 0.209 41.028 40.800 0.032 0.000 1.201 69 D HN 0.243 nan 8.370 nan 0.000 0.433 70 L N 1.634 122.901 121.223 0.073 0.000 2.513 70 L HA 0.112 4.417 4.340 -0.058 0.000 0.272 70 L C 1.298 178.196 176.870 0.046 0.000 1.187 70 L CA -0.011 54.868 54.840 0.065 0.000 0.895 70 L CB 0.047 42.158 42.059 0.087 0.000 1.147 70 L HN 0.648 nan 8.230 nan 0.000 0.483 71 A N 2.430 125.279 122.820 0.048 0.000 2.847 71 A HA -0.157 4.129 4.320 -0.058 0.000 0.263 71 A C 0.867 178.493 177.584 0.070 0.000 1.391 71 A CA 0.804 52.871 52.037 0.051 0.000 0.866 71 A CB -2.304 16.723 19.000 0.045 0.000 1.057 71 A HN 0.928 nan 8.150 nan 0.000 0.673 72 G N -1.800 107.042 108.800 0.069 0.000 2.510 72 G HA2 0.446 4.371 3.960 -0.058 0.000 0.280 72 G HA3 0.446 4.371 3.960 -0.058 0.000 0.280 72 G C 0.729 175.684 174.900 0.093 0.000 1.386 72 G CA 0.260 45.416 45.100 0.093 0.000 1.047 72 G HN 0.589 nan 8.290 nan 0.000 0.527 73 R N -0.729 119.836 120.500 0.107 0.000 2.113 73 R HA -0.151 4.154 4.340 -0.058 0.000 0.244 73 R C 1.897 178.233 176.300 0.059 0.000 1.142 73 R CA 2.326 58.478 56.100 0.087 0.000 0.953 73 R CB -0.390 29.965 30.300 0.092 0.000 0.860 73 R HN 0.536 nan 8.270 nan 0.000 0.438 74 D N 0.499 120.931 120.400 0.053 0.000 2.117 74 D HA -0.169 4.436 4.640 -0.058 0.000 0.197 74 D C 1.805 178.126 176.300 0.034 0.000 0.987 74 D CA 0.731 54.754 54.000 0.039 0.000 0.829 74 D CB -0.332 40.488 40.800 0.034 0.000 0.961 74 D HN 0.155 nan 8.370 nan 0.000 0.460 75 L N 1.089 122.335 121.223 0.039 0.000 2.012 75 L HA -0.189 4.117 4.340 -0.058 0.000 0.210 75 L C 1.906 178.796 176.870 0.032 0.000 1.073 75 L CA 1.800 56.660 54.840 0.034 0.000 0.748 75 L CB -0.812 41.270 42.059 0.039 0.000 0.891 75 L HN -0.055 nan 8.230 nan 0.000 0.431 76 Q N -1.187 118.636 119.800 0.039 0.000 2.167 76 Q HA -0.125 4.180 4.340 -0.058 0.000 0.202 76 Q C 2.406 178.421 176.000 0.026 0.000 0.970 76 Q CA 1.560 57.383 55.803 0.033 0.000 0.855 76 Q CB -0.633 28.128 28.738 0.039 0.000 0.911 76 Q HN 0.600 nan 8.270 nan 0.000 0.438 77 S N -0.811 114.906 115.700 0.027 0.000 2.558 77 S HA 0.179 4.615 4.470 -0.058 0.000 0.217 77 S C 1.105 175.715 174.600 0.017 0.000 0.975 77 S CA 0.767 58.980 58.200 0.021 0.000 0.912 77 S CB -0.126 63.089 63.200 0.024 0.000 0.776 77 S HN 0.564 nan 8.310 nan 0.000 0.526 78 G N 1.257 110.067 108.800 0.017 0.000 2.176 78 G HA2 -0.244 3.681 3.960 -0.058 0.000 0.252 78 G HA3 -0.244 3.681 3.960 -0.058 0.000 0.252 78 G C 0.385 175.291 174.900 0.010 0.000 1.024 78 G CA 0.632 45.739 45.100 0.012 0.000 0.755 78 G HN 1.016 nan 8.290 nan 0.000 0.507 79 T N -2.131 112.431 114.554 0.013 0.000 3.266 79 T HA 0.653 4.969 4.350 -0.058 0.000 0.278 79 T C 0.573 175.277 174.700 0.008 0.000 1.010 79 T CA -0.519 61.587 62.100 0.010 0.000 0.909 79 T CB 0.647 69.522 68.868 0.012 0.000 1.122 79 T HN 0.212 nan 8.240 nan 0.000 0.536 80 L N 3.376 124.603 121.223 0.007 0.000 2.453 80 L HA 0.425 4.730 4.340 -0.058 0.000 0.261 80 L C 1.277 178.144 176.870 -0.006 0.000 1.179 80 L CA -0.054 54.788 54.840 0.003 0.000 0.813 80 L CB 0.528 42.591 42.059 0.007 0.000 1.110 80 L HN 0.465 nan 8.230 nan 0.000 0.466 81 T N -0.695 113.850 114.554 -0.015 0.000 2.903 81 T HA 0.128 4.443 4.350 -0.058 0.000 0.314 81 T C -1.839 172.850 174.700 -0.018 0.000 1.078 81 T CA -1.088 60.999 62.100 -0.022 0.000 1.114 81 T CB 0.385 69.233 68.868 -0.035 0.000 0.987 81 T HN 0.460 nan 8.240 nan 0.000 0.548 82 P HA -0.111 nan 4.420 nan 0.000 0.216 82 P C 1.314 178.605 177.300 -0.015 0.000 1.153 82 P CA 1.201 64.290 63.100 -0.018 0.000 0.858 82 P CB 0.047 31.732 31.700 -0.025 0.000 0.789 83 E N -0.838 119.351 120.200 -0.019 0.000 2.051 83 E HA -0.111 4.204 4.350 -0.058 0.000 0.192 83 E C 2.208 178.805 176.600 -0.005 0.000 0.991 83 E CA 1.384 57.777 56.400 -0.013 0.000 0.799 83 E CB -1.038 28.652 29.700 -0.015 0.000 0.748 83 E HN 0.111 nan 8.360 nan 0.000 0.449 84 S N 0.437 116.133 115.700 -0.008 0.000 2.368 84 S HA -0.235 4.201 4.470 -0.058 0.000 0.225 84 S C 1.979 176.584 174.600 0.008 0.000 1.030 84 S CA 1.426 59.627 58.200 0.003 0.000 0.999 84 S CB -0.240 62.959 63.200 -0.001 0.000 0.844 84 S HN 0.194 nan 8.310 nan 0.000 0.459 85 Q N 1.505 121.307 119.800 0.003 0.000 2.050 85 Q HA -0.141 4.165 4.340 -0.058 0.000 0.202 85 Q C 1.771 177.775 176.000 0.007 0.000 0.980 85 Q CA 1.851 57.657 55.803 0.006 0.000 0.840 85 Q CB -0.321 28.418 28.738 0.002 0.000 0.898 85 Q HN 0.620 nan 8.270 nan 0.000 0.424 86 E N -0.132 120.070 120.200 0.003 0.000 2.072 86 E HA -0.192 4.123 4.350 -0.058 0.000 0.191 86 E C 2.059 178.664 176.600 0.007 0.000 0.985 86 E CA 1.266 57.668 56.400 0.004 0.000 0.801 86 E CB -0.078 29.622 29.700 0.000 0.000 0.750 86 E HN 0.496 nan 8.360 nan 0.000 0.452 87 E N 0.893 121.098 120.200 0.009 0.000 2.051 87 E HA -0.191 4.124 4.350 -0.058 0.000 0.192 87 E C 2.204 178.814 176.600 0.016 0.000 0.991 87 E CA 0.988 57.395 56.400 0.012 0.000 0.799 87 E CB 0.024 29.733 29.700 0.014 0.000 0.748 87 E HN 0.246 nan 8.360 nan 0.000 0.449 88 Q N 0.149 119.961 119.800 0.020 0.000 2.167 88 Q HA -0.128 4.177 4.340 -0.058 0.000 0.202 88 Q C 2.430 178.443 176.000 0.022 0.000 0.970 88 Q CA 1.470 57.288 55.803 0.025 0.000 0.855 88 Q CB -0.068 28.688 28.738 0.029 0.000 0.911 88 Q HN 0.252 nan 8.270 nan 0.000 0.438 89 S N 0.347 116.057 115.700 0.017 0.000 2.368 89 S HA -0.253 4.182 4.470 -0.058 0.000 0.224 89 S C 1.970 176.579 174.600 0.014 0.000 1.029 89 S CA 1.231 59.439 58.200 0.015 0.000 0.988 89 S CB -0.269 62.938 63.200 0.011 0.000 0.838 89 S HN 0.340 nan 8.310 nan 0.000 0.462 90 Q N 1.063 120.870 119.800 0.012 0.000 2.170 90 Q HA 0.026 4.331 4.340 -0.058 0.000 0.203 90 Q C 1.931 177.939 176.000 0.014 0.000 0.976 90 Q CA 1.351 57.161 55.803 0.011 0.000 0.858 90 Q CB -0.470 28.273 28.738 0.009 0.000 0.907 90 Q HN 0.784 nan 8.270 nan 0.000 0.433 91 A N -0.684 122.147 122.820 0.018 0.000 2.278 91 A HA 0.319 4.604 4.320 -0.058 0.000 0.212 91 A C 1.261 178.860 177.584 0.024 0.000 1.213 91 A CA 0.663 52.714 52.037 0.023 0.000 0.840 91 A CB -0.374 18.644 19.000 0.029 0.000 0.866 91 A HN 0.566 nan 8.150 nan 0.000 0.489 92 G N -1.283 107.530 108.800 0.021 0.000 2.147 92 G HA2 -0.258 3.668 3.960 -0.058 0.000 0.244 92 G HA3 -0.258 3.668 3.960 -0.058 0.000 0.244 92 G C 0.671 175.586 174.900 0.025 0.000 1.005 92 G CA 0.547 45.660 45.100 0.022 0.000 0.713 92 G HN 0.271 nan 8.290 nan 0.000 0.515 93 M N 0.765 120.381 119.600 0.026 0.000 2.541 93 M HA 0.080 4.525 4.480 -0.058 0.000 0.252 93 M C 2.389 178.706 176.300 0.028 0.000 1.125 93 M CA 1.875 57.193 55.300 0.030 0.000 1.091 93 M CB -0.762 31.858 32.600 0.033 0.000 1.420 93 M HN 0.588 nan 8.290 nan 0.000 0.486 94 T N -4.534 110.034 114.554 0.024 0.000 3.060 94 T HA 0.046 4.362 4.350 -0.058 0.000 0.249 94 T C 1.351 176.063 174.700 0.020 0.000 1.079 94 T CA 0.672 62.785 62.100 0.022 0.000 1.013 94 T CB -0.175 68.704 68.868 0.018 0.000 0.975 94 T HN 0.208 nan 8.240 nan 0.000 0.518 95 T N 1.771 116.337 114.554 0.021 0.000 3.266 95 T HA 0.456 4.772 4.350 -0.058 0.000 0.278 95 T C 0.080 174.793 174.700 0.022 0.000 1.010 95 T CA -0.618 61.493 62.100 0.019 0.000 0.909 95 T CB -0.702 68.176 68.868 0.016 0.000 1.122 95 T HN 0.341 nan 8.240 nan 0.000 0.536 96 L N 2.905 124.144 121.223 0.026 0.000 2.397 96 L HA 0.402 4.707 4.340 -0.058 0.000 0.271 96 L C 0.668 177.555 176.870 0.028 0.000 1.148 96 L CA -0.887 53.972 54.840 0.031 0.000 0.825 96 L CB 0.530 42.613 42.059 0.040 0.000 1.117 96 L HN 0.439 nan 8.230 nan 0.000 0.456 97 D N 0.289 120.706 120.400 0.028 0.000 2.411 97 D HA 0.023 4.628 4.640 -0.058 0.000 0.251 97 D C 1.007 177.323 176.300 0.027 0.000 1.201 97 D CA -0.544 53.470 54.000 0.023 0.000 0.996 97 D CB 0.830 41.641 40.800 0.017 0.000 1.101 97 D HN 0.387 nan 8.370 nan 0.000 0.504 98 S N -0.638 115.074 115.700 0.020 0.000 2.370 98 S HA -0.219 4.216 4.470 -0.058 0.000 0.226 98 S C 1.994 176.611 174.600 0.028 0.000 1.033 98 S CA 1.639 59.850 58.200 0.019 0.000 1.011 98 S CB -0.917 62.288 63.200 0.008 0.000 0.852 98 S HN 0.597 nan 8.310 nan 0.000 0.457 99 A N 0.931 123.766 122.820 0.025 0.000 1.902 99 A HA -0.116 4.169 4.320 -0.058 0.000 0.217 99 A C 2.016 179.641 177.584 0.068 0.000 1.181 99 A CA 1.731 53.785 52.037 0.030 0.000 0.623 99 A CB -0.733 18.271 19.000 0.008 0.000 0.818 99 A HN 0.712 nan 8.150 nan 0.000 0.443 100 E N -0.448 119.794 120.200 0.070 0.000 2.072 100 E HA -0.117 4.198 4.350 -0.058 0.000 0.191 100 E C 1.908 178.577 176.600 0.114 0.000 0.985 100 E CA 1.092 57.557 56.400 0.109 0.000 0.801 100 E CB -0.264 29.482 29.700 0.077 0.000 0.750 100 E HN 0.700 nan 8.360 nan 0.000 0.452 101 I N 0.641 121.260 120.570 0.082 0.000 2.179 101 I HA -0.255 3.880 4.170 -0.058 0.000 0.242 101 I C 2.351 178.535 176.117 0.112 0.000 1.088 101 I CA 0.806 62.155 61.300 0.081 0.000 1.357 101 I CB -0.193 37.841 38.000 0.058 0.000 1.051 101 I HN -0.010 nan 8.210 nan 0.000 0.409 102 V N 0.353 120.327 119.914 0.100 0.000 2.343 102 V HA -0.325 3.761 4.120 -0.058 0.000 0.247 102 V C 2.523 178.731 176.094 0.190 0.000 1.051 102 V CA 2.205 64.573 62.300 0.114 0.000 1.036 102 V CB -0.908 30.950 31.823 0.057 0.000 0.654 102 V HN 0.472 nan 8.190 nan 0.000 0.451 103 H N -0.234 118.872 119.070 0.059 0.000 2.319 103 H HA -0.174 4.347 4.556 -0.057 0.000 0.299 103 H C 2.203 177.561 175.328 0.050 0.000 1.092 103 H CA 2.081 58.157 56.048 0.046 0.000 1.302 103 H CB -0.193 29.582 29.762 0.022 0.000 1.373 103 H HN 0.145 nan 8.280 nan 0.000 0.497 104 M N -0.760 118.825 119.600 -0.024 0.000 2.159 104 M HA -0.188 4.257 4.480 -0.058 0.000 0.263 104 M C 2.145 178.422 176.300 -0.038 0.000 1.063 104 M CA 1.407 56.641 55.300 -0.109 0.000 1.110 104 M CB -1.317 31.265 32.600 -0.031 0.000 1.374 104 M HN 0.409 nan 8.290 nan 0.000 0.411 105 Y N 1.190 121.471 120.300 -0.032 0.000 2.128 105 Y HA -0.234 4.282 4.550 -0.056 0.000 0.284 105 Y C 2.509 178.403 175.900 -0.010 0.000 1.154 105 Y CA 1.877 59.973 58.100 -0.007 0.000 1.149 105 Y CB -0.104 38.364 38.460 0.014 0.000 0.976 105 Y HN 0.151 nan 8.280 nan 0.000 0.505 106 R N -0.160 120.455 120.500 0.191 0.000 2.081 106 R HA -0.157 4.149 4.340 -0.058 0.000 0.235 106 R C 2.276 178.564 176.300 -0.020 0.000 1.131 106 R CA 1.761 57.934 56.100 0.122 0.000 0.960 106 R CB -0.634 29.762 30.300 0.161 0.000 0.856 106 R HN 0.388 nan 8.270 nan 0.000 0.436 107 L N 0.911 122.072 121.223 -0.104 0.000 2.017 107 L HA -0.201 4.104 4.340 -0.058 0.000 0.208 107 L C 2.137 178.933 176.870 -0.124 0.000 1.073 107 L CA 1.127 55.873 54.840 -0.156 0.000 0.745 107 L CB -0.537 41.333 42.059 -0.315 0.000 0.894 107 L HN 0.222 nan 8.230 nan 0.000 0.432 108 N N -0.688 117.914 118.700 -0.163 0.000 2.166 108 N HA -0.184 4.521 4.740 -0.058 0.000 0.186 108 N C 2.089 177.547 175.510 -0.088 0.000 1.019 108 N CA 1.602 54.579 53.050 -0.122 0.000 0.856 108 N CB -0.173 38.213 38.487 -0.168 0.000 0.993 108 N HN 0.183 nan 8.380 nan 0.000 0.426 109 S N 0.899 116.482 115.700 -0.196 0.000 2.368 109 S HA -0.096 4.339 4.470 -0.058 0.000 0.225 109 S C 1.672 176.244 174.600 -0.046 0.000 1.030 109 S CA 1.034 59.140 58.200 -0.157 0.000 0.999 109 S CB -0.006 63.097 63.200 -0.161 0.000 0.844 109 S HN 0.302 nan 8.310 nan 0.000 0.459 110 E N -0.730 119.456 120.200 -0.023 0.000 2.051 110 E HA -0.171 4.144 4.350 -0.058 0.000 0.192 110 E C 1.870 178.470 176.600 -0.000 0.000 0.991 110 E CA 1.468 57.858 56.400 -0.017 0.000 0.799 110 E CB -0.364 29.331 29.700 -0.008 0.000 0.748 110 E HN 0.761 nan 8.360 nan 0.000 0.449 111 Y N 2.592 122.868 120.300 -0.039 0.000 2.114 111 Y HA -0.273 4.241 4.550 -0.060 0.000 0.284 111 Y C 2.475 178.409 175.900 0.056 0.000 1.143 111 Y CA 2.323 60.470 58.100 0.078 0.000 1.135 111 Y CB -0.004 38.539 38.460 0.139 0.000 0.980 111 Y HN -0.093 nan 8.280 nan 0.000 0.499 112 K N -0.240 120.316 120.400 0.260 0.000 2.147 112 K HA -0.235 4.050 4.320 -0.058 0.000 0.205 112 K C 1.860 178.430 176.600 -0.051 0.000 1.049 112 K CA 1.729 58.094 56.287 0.130 0.000 0.936 112 K CB -0.327 32.248 32.500 0.124 0.000 0.722 112 K HN 0.266 nan 8.250 nan 0.000 0.446 113 E N 1.872 122.023 120.200 -0.082 0.000 2.077 113 E HA -0.184 4.131 4.350 -0.058 0.000 0.193 113 E C 2.171 178.632 176.600 -0.232 0.000 0.989 113 E CA 1.396 57.721 56.400 -0.123 0.000 0.800 113 E CB -0.083 29.558 29.700 -0.098 0.000 0.746 113 E HN 0.429 nan 8.360 nan 0.000 0.452 114 R N -1.383 118.890 120.500 -0.378 0.000 2.066 114 R HA -0.080 4.226 4.340 -0.058 0.000 0.232 114 R C 1.646 177.485 176.300 -0.768 0.000 1.131 114 R CA 1.736 57.444 56.100 -0.654 0.000 0.955 114 R CB -0.292 29.385 30.300 -1.039 0.000 0.851 114 R HN 0.240 nan 8.270 nan 0.000 0.432 115 F N -0.884 118.741 119.950 -0.542 0.000 2.656 115 F HA 0.364 4.857 4.527 -0.057 0.000 0.291 115 F C 1.511 176.838 175.800 -0.789 0.000 1.122 115 F CA 0.592 58.100 58.000 -0.820 0.000 1.427 115 F CB 0.519 38.663 39.000 -1.427 0.000 1.125 115 F HN 0.331 nan 8.300 nan 0.000 0.583 116 G N 1.051 109.663 108.800 -0.313 0.000 2.160 116 G HA2 -0.299 3.626 3.960 -0.058 0.000 0.251 116 G HA3 -0.299 3.626 3.960 -0.058 0.000 0.251 116 G C -0.037 174.901 174.900 0.064 0.000 1.008 116 G CA 0.480 45.520 45.100 -0.100 0.000 0.724 116 G HN 0.483 nan 8.290 nan 0.000 0.514 117 F N -3.263 116.804 119.950 0.195 0.000 2.713 117 F HA 0.785 5.282 4.527 -0.051 0.000 0.311 117 F C -2.895 173.078 175.800 0.289 0.000 1.141 117 F CA -2.992 55.121 58.000 0.189 0.000 0.939 117 F CB 0.466 39.549 39.000 0.138 0.000 1.325 117 F HN -0.042 nan 8.300 nan 0.000 0.453 118 P HA 0.133 nan 4.420 nan 0.000 0.272 118 P C -0.955 176.505 177.300 0.267 0.000 1.230 118 P CA -0.053 63.239 63.100 0.319 0.000 0.788 118 P CB 0.456 32.269 31.700 0.189 0.000 0.949 119 F N 2.882 122.675 119.950 -0.261 0.000 2.506 119 F HA 0.278 4.772 4.527 -0.055 0.000 0.371 119 F C -0.709 174.903 175.800 -0.314 0.000 1.078 119 F CA 0.102 57.663 58.000 -0.731 0.000 1.195 119 F CB 0.177 38.602 39.000 -0.959 0.000 1.099 119 F HN -0.056 nan 8.300 nan 0.000 0.548 120 V N 8.736 128.115 119.914 -0.891 0.000 2.495 120 V HA 0.528 4.613 4.120 -0.058 0.000 0.298 120 V C -0.370 175.188 176.094 -0.893 0.000 1.031 120 V CA -0.873 61.011 62.300 -0.693 0.000 0.871 120 V CB 1.602 33.090 31.823 -0.557 0.000 0.988 120 V HN 0.803 nan 8.190 nan 0.000 0.432 121 I N 3.242 123.447 120.570 -0.608 0.000 2.894 121 I HA 0.436 4.571 4.170 -0.058 0.000 0.302 121 I C -0.455 175.550 176.117 -0.186 0.000 1.188 121 I CA -0.538 60.513 61.300 -0.415 0.000 1.014 121 I CB 1.948 39.756 38.000 -0.321 0.000 1.242 121 I HN 0.750 nan 8.210 nan 0.000 0.430 122 C N 6.569 125.795 119.300 -0.123 0.000 2.573 122 C HA 0.424 4.849 4.460 -0.058 0.000 0.369 122 C C 1.632 176.603 174.990 -0.031 0.000 1.205 122 C CA 0.205 59.185 59.018 -0.063 0.000 1.535 122 C CB -0.926 26.783 27.740 -0.052 0.000 2.159 122 C HN 0.849 nan 8.230 nan 0.000 0.558 123 A N 5.477 128.287 122.820 -0.015 0.000 2.015 123 A HA -0.072 4.213 4.320 -0.058 0.000 0.219 123 A C 2.409 179.997 177.584 0.007 0.000 1.163 123 A CA 0.971 53.012 52.037 0.007 0.000 0.646 123 A CB -0.320 18.691 19.000 0.018 0.000 0.806 123 A HN 0.890 nan 8.150 nan 0.000 0.448 124 R N -0.718 119.783 120.500 0.000 0.000 2.237 124 R HA 0.043 4.348 4.340 -0.058 0.000 0.219 124 R C 0.596 176.893 176.300 -0.005 0.000 1.080 124 R CA 0.806 56.905 56.100 -0.001 0.000 0.995 124 R CB -0.234 30.064 30.300 -0.004 0.000 0.875 124 R HN 0.514 nan 8.270 nan 0.000 0.462 125 L N -0.121 121.098 121.223 -0.007 0.000 2.857 125 L HA 0.212 4.517 4.340 -0.058 0.000 0.249 125 L C -0.749 176.122 176.870 0.002 0.000 1.172 125 L CA -0.143 54.693 54.840 -0.008 0.000 0.980 125 L CB 0.166 42.215 42.059 -0.017 0.000 1.299 125 L HN 0.009 nan 8.230 nan 0.000 0.535 126 N N 0.015 118.721 118.700 0.010 0.000 2.264 126 N HA 0.267 4.972 4.740 -0.058 0.000 0.288 126 N C -0.945 174.579 175.510 0.024 0.000 1.094 126 N CA -0.768 52.295 53.050 0.022 0.000 0.817 126 N CB 1.343 39.852 38.487 0.036 0.000 1.604 126 N HN 0.022 nan 8.380 nan 0.000 0.473 127 N N -0.162 118.553 118.700 0.024 0.000 2.447 127 N HA 0.226 4.932 4.740 -0.058 0.000 0.271 127 N C 0.804 176.331 175.510 0.029 0.000 1.226 127 N CA -0.768 52.296 53.050 0.024 0.000 0.980 127 N CB 0.910 39.409 38.487 0.019 0.000 1.206 127 N HN 0.539 nan 8.380 nan 0.000 0.558 128 K N -0.478 119.938 120.400 0.027 0.000 2.077 128 K HA -0.284 4.001 4.320 -0.058 0.000 0.213 128 K C 1.622 178.238 176.600 0.027 0.000 1.051 128 K CA 2.134 58.438 56.287 0.028 0.000 0.929 128 K CB -0.700 31.817 32.500 0.029 0.000 0.715 128 K HN 0.630 nan 8.250 nan 0.000 0.451 129 A N 1.026 123.862 122.820 0.028 0.000 1.898 129 A HA -0.161 4.125 4.320 -0.058 0.000 0.216 129 A C 1.735 179.335 177.584 0.026 0.000 1.181 129 A CA 1.849 53.903 52.037 0.028 0.000 0.620 129 A CB -0.588 18.428 19.000 0.026 0.000 0.819 129 A HN 0.459 nan 8.150 nan 0.000 0.442 130 D N 0.243 120.660 120.400 0.029 0.000 2.104 130 D HA -0.155 4.451 4.640 -0.058 0.000 0.194 130 D C 1.824 178.152 176.300 0.047 0.000 0.994 130 D CA 1.291 55.313 54.000 0.037 0.000 0.830 130 D CB -0.374 40.448 40.800 0.037 0.000 0.959 130 D HN 0.518 nan 8.370 nan 0.000 0.452 131 I N 0.377 120.976 120.570 0.048 0.000 2.163 131 I HA -0.243 3.892 4.170 -0.058 0.000 0.243 131 I C 2.407 178.491 176.117 -0.055 0.000 1.085 131 I CA 0.667 62.001 61.300 0.056 0.000 1.347 131 I CB -0.149 37.887 38.000 0.060 0.000 1.044 131 I HN -0.096 nan 8.210 nan 0.000 0.408 132 V N 0.648 120.529 119.914 -0.056 0.000 2.407 132 V HA -0.285 3.800 4.120 -0.058 0.000 0.248 132 V C 2.596 178.651 176.094 -0.065 0.000 1.055 132 V CA 1.857 64.102 62.300 -0.092 0.000 1.049 132 V CB -0.815 31.002 31.823 -0.009 0.000 0.662 132 V HN 0.408 nan 8.190 nan 0.000 0.455 133 R N -0.445 120.048 120.500 -0.012 0.000 2.081 133 R HA -0.166 4.139 4.340 -0.058 0.000 0.235 133 R C 2.449 178.759 176.300 0.018 0.000 1.131 133 R CA 1.410 57.516 56.100 0.011 0.000 0.960 133 R CB -0.113 30.203 30.300 0.028 0.000 0.856 133 R HN 0.454 nan 8.270 nan 0.000 0.436 134 Q N 0.352 120.175 119.800 0.038 0.000 2.119 134 Q HA -0.128 4.177 4.340 -0.058 0.000 0.201 134 Q C 2.048 178.078 176.000 0.050 0.000 0.972 134 Q CA 0.759 56.632 55.803 0.117 0.000 0.847 134 Q CB -0.313 28.579 28.738 0.256 0.000 0.903 134 Q HN 0.241 nan 8.270 nan 0.000 0.433 135 L N 0.580 121.634 121.223 -0.281 0.000 2.127 135 L HA -0.127 4.178 4.340 -0.058 0.000 0.211 135 L C 2.012 178.799 176.870 -0.139 0.000 1.089 135 L CA 1.685 56.176 54.840 -0.582 0.000 0.757 135 L CB -0.810 40.813 42.059 -0.728 0.000 0.899 135 L HN 0.066 nan 8.230 nan 0.000 0.434 136 S N -1.361 114.306 115.700 -0.057 0.000 2.421 136 S HA -0.018 4.417 4.470 -0.058 0.000 0.224 136 S C 1.679 176.319 174.600 0.067 0.000 1.035 136 S CA 0.242 58.451 58.200 0.015 0.000 0.953 136 S CB 0.148 63.355 63.200 0.011 0.000 0.810 136 S HN 0.395 nan 8.310 nan 0.000 0.497 137 E N 1.795 122.041 120.200 0.077 0.000 2.072 137 E HA 0.045 4.360 4.350 -0.058 0.000 0.190 137 E C 2.062 178.750 176.600 0.145 0.000 0.982 137 E CA 0.747 57.204 56.400 0.095 0.000 0.803 137 E CB -0.225 29.523 29.700 0.081 0.000 0.755 137 E HN 0.362 nan 8.360 nan 0.000 0.453 138 R N 0.418 121.041 120.500 0.205 0.000 2.189 138 R HA -0.056 4.249 4.340 -0.058 0.000 0.223 138 R C 2.329 178.847 176.300 0.363 0.000 1.092 138 R CA 0.329 56.594 56.100 0.275 0.000 0.989 138 R CB -0.305 30.221 30.300 0.378 0.000 0.876 138 R HN 0.048 nan 8.270 nan 0.000 0.457 139 L N 1.554 122.999 121.223 0.370 0.000 2.187 139 L HA -0.198 4.108 4.340 -0.058 0.000 0.213 139 L C 1.392 178.390 176.870 0.213 0.000 1.100 139 L CA 1.811 56.857 54.840 0.343 0.000 0.765 139 L CB -0.061 42.109 42.059 0.185 0.000 0.904 139 L HN -0.010 nan 8.230 nan 0.000 0.437 140 K N -0.589 119.914 120.400 0.171 0.000 2.365 140 K HA -0.016 4.269 4.320 -0.058 0.000 0.199 140 K C 0.411 177.093 176.600 0.138 0.000 1.045 140 K CA -0.102 56.250 56.287 0.109 0.000 0.962 140 K CB -0.261 32.288 32.500 0.081 0.000 0.759 140 K HN 0.330 nan 8.250 nan 0.000 0.469 141 N N 1.981 120.818 118.700 0.228 0.000 2.453 141 N HA 0.028 4.734 4.740 -0.058 0.000 0.253 141 N C -0.076 175.583 175.510 0.248 0.000 1.252 141 N CA 0.260 53.434 53.050 0.207 0.000 0.917 141 N CB 0.510 39.097 38.487 0.166 0.000 1.117 141 N HN 0.016 nan 8.380 nan 0.000 0.442 142 R N 0.826 121.423 120.500 0.162 0.000 2.694 142 R HA 0.039 4.344 4.340 -0.058 0.000 0.268 142 R C 1.481 177.928 176.300 0.245 0.000 1.061 142 R CA -0.204 55.986 56.100 0.150 0.000 1.133 142 R CB 0.812 31.164 30.300 0.088 0.000 1.020 142 R HN 0.569 nan 8.270 nan 0.000 0.475 143 R N 0.781 121.427 120.500 0.242 0.000 2.081 143 R HA -0.162 4.143 4.340 -0.058 0.000 0.235 143 R C 1.843 178.273 176.300 0.216 0.000 1.131 143 R CA 2.278 58.570 56.100 0.320 0.000 0.960 143 R CB -0.321 30.112 30.300 0.221 0.000 0.856 143 R HN 0.889 nan 8.270 nan 0.000 0.436 144 T N -1.684 112.952 114.554 0.136 0.000 2.720 144 T HA -0.108 4.208 4.350 -0.058 0.000 0.268 144 T C 1.965 176.709 174.700 0.074 0.000 1.037 144 T CA 1.238 63.393 62.100 0.091 0.000 1.144 144 T CB -0.413 68.492 68.868 0.060 0.000 0.864 144 T HN 0.330 nan 8.240 nan 0.000 0.444 145 A N 1.498 124.363 122.820 0.075 0.000 1.930 145 A HA 0.073 4.358 4.320 -0.058 0.000 0.215 145 A C 2.297 179.900 177.584 0.032 0.000 1.176 145 A CA 1.634 53.701 52.037 0.050 0.000 0.632 145 A CB -0.739 18.293 19.000 0.054 0.000 0.819 145 A HN 0.530 nan 8.150 nan 0.000 0.445 146 E N -0.104 120.115 120.200 0.031 0.000 2.110 146 E HA -0.164 4.151 4.350 -0.058 0.000 0.193 146 E C 1.745 178.340 176.600 -0.007 0.000 0.988 146 E CA 1.151 57.512 56.400 -0.064 0.000 0.804 146 E CB -0.382 29.064 29.700 -0.424 0.000 0.745 146 E HN 0.405 nan 8.360 nan 0.000 0.458 147 L N 0.997 122.257 121.223 0.061 0.000 2.017 147 L HA -0.140 4.165 4.340 -0.058 0.000 0.208 147 L C 2.203 179.005 176.870 -0.114 0.000 1.073 147 L CA 2.392 57.183 54.840 -0.081 0.000 0.745 147 L CB -0.923 41.125 42.059 -0.017 0.000 0.894 147 L HN 0.189 nan 8.230 nan 0.000 0.432 148 E N -0.991 119.182 120.200 -0.045 0.000 2.051 148 E HA -0.261 4.054 4.350 -0.058 0.000 0.192 148 E C 2.387 178.957 176.600 -0.050 0.000 0.991 148 E CA 1.779 58.157 56.400 -0.035 0.000 0.799 148 E CB -0.869 28.829 29.700 -0.003 0.000 0.748 148 E HN 0.633 nan 8.360 nan 0.000 0.449 149 C N 0.031 119.304 119.300 -0.047 0.000 2.432 149 C HA -0.002 4.423 4.460 -0.058 0.000 0.277 149 C C 2.802 177.730 174.990 -0.102 0.000 1.249 149 C CA 1.551 60.536 59.018 -0.055 0.000 1.725 149 C CB -1.391 26.331 27.740 -0.031 0.000 2.028 149 C HN 0.585 nan 8.230 nan 0.000 0.477 150 A N 0.395 123.133 122.820 -0.137 0.000 1.930 150 A HA -0.009 4.277 4.320 -0.058 0.000 0.217 150 A C 2.099 179.546 177.584 -0.228 0.000 1.175 150 A CA 1.680 53.588 52.037 -0.215 0.000 0.627 150 A CB -0.575 18.272 19.000 -0.255 0.000 0.815 150 A HN 0.575 nan 8.150 nan 0.000 0.443 151 I N -0.149 120.306 120.570 -0.192 0.000 2.286 151 I HA -0.163 3.972 4.170 -0.058 0.000 0.248 151 I C 2.395 178.454 176.117 -0.096 0.000 1.115 151 I CA 1.542 62.757 61.300 -0.142 0.000 1.392 151 I CB -1.189 36.750 38.000 -0.102 0.000 1.065 151 I HN 0.301 nan 8.210 nan 0.000 0.418 152 E N 1.068 121.218 120.200 -0.084 0.000 2.085 152 E HA -0.207 4.108 4.350 -0.058 0.000 0.194 152 E C 2.079 178.630 176.600 -0.082 0.000 0.994 152 E CA 1.176 57.536 56.400 -0.067 0.000 0.801 152 E CB -0.057 29.610 29.700 -0.055 0.000 0.743 152 E HN 0.335 nan 8.360 nan 0.000 0.453 153 E N -0.164 119.964 120.200 -0.120 0.000 2.077 153 E HA -0.114 4.202 4.350 -0.058 0.000 0.193 153 E C 2.277 178.804 176.600 -0.123 0.000 0.989 153 E CA 0.804 57.121 56.400 -0.138 0.000 0.800 153 E CB -0.431 29.140 29.700 -0.215 0.000 0.746 153 E HN 0.158 nan 8.360 nan 0.000 0.452 154 V N 1.894 121.722 119.914 -0.142 0.000 2.324 154 V HA -0.279 3.807 4.120 -0.058 0.000 0.250 154 V C 2.284 178.368 176.094 -0.017 0.000 1.060 154 V CA 1.901 64.153 62.300 -0.080 0.000 1.042 154 V CB -0.394 31.379 31.823 -0.083 0.000 0.650 154 V HN 0.249 nan 8.190 nan 0.000 0.450 155 K N -0.247 120.137 120.400 -0.027 0.000 2.148 155 K HA -0.152 4.133 4.320 -0.058 0.000 0.204 155 K C 2.211 178.806 176.600 -0.009 0.000 1.050 155 K CA 1.145 57.426 56.287 -0.010 0.000 0.942 155 K CB -0.188 32.303 32.500 -0.015 0.000 0.724 155 K HN 0.467 nan 8.250 nan 0.000 0.446 156 K N 0.842 121.227 120.400 -0.026 0.000 2.057 156 K HA -0.092 4.194 4.320 -0.058 0.000 0.207 156 K C 2.128 178.722 176.600 -0.010 0.000 1.049 156 K CA 1.215 57.487 56.287 -0.024 0.000 0.931 156 K CB -0.187 32.289 32.500 -0.041 0.000 0.714 156 K HN 0.082 nan 8.250 nan 0.000 0.440 157 I N 0.961 121.527 120.570 -0.007 0.000 2.163 157 I HA -0.387 3.748 4.170 -0.058 0.000 0.243 157 I C 2.822 178.958 176.117 0.032 0.000 1.085 157 I CA 0.921 62.230 61.300 0.014 0.000 1.347 157 I CB -0.405 37.616 38.000 0.035 0.000 1.044 157 I HN 0.352 nan 8.210 nan 0.000 0.408 158 C N -0.037 119.284 119.300 0.036 0.000 2.393 158 C HA -0.234 4.192 4.460 -0.058 0.000 0.276 158 C C 3.362 178.383 174.990 0.052 0.000 1.215 158 C CA 1.882 60.923 59.018 0.039 0.000 1.743 158 C CB -0.879 26.879 27.740 0.031 0.000 2.044 158 C HN 0.595 nan 8.230 nan 0.000 0.464 159 S N -0.283 115.451 115.700 0.056 0.000 2.365 159 S HA -0.167 4.269 4.470 -0.058 0.000 0.225 159 S C 1.787 176.505 174.600 0.197 0.000 1.039 159 S CA 2.112 60.385 58.200 0.122 0.000 1.033 159 S CB -0.438 62.807 63.200 0.075 0.000 0.887 159 S HN 0.692 nan 8.310 nan 0.000 0.447 160 L N 0.557 121.832 121.223 0.087 0.000 2.093 160 L HA -0.038 4.267 4.340 -0.058 0.000 0.208 160 L C 2.921 179.850 176.870 0.098 0.000 1.085 160 L CA 1.169 56.054 54.840 0.075 0.000 0.755 160 L CB -0.441 41.628 42.059 0.016 0.000 0.904 160 L HN 0.281 nan 8.230 nan 0.000 0.435 161 R N -0.044 120.500 120.500 0.072 0.000 2.081 161 R HA -0.151 4.154 4.340 -0.058 0.000 0.235 161 R C 2.297 178.642 176.300 0.075 0.000 1.131 161 R CA 1.233 57.367 56.100 0.057 0.000 0.960 161 R CB -0.420 29.904 30.300 0.041 0.000 0.856 161 R HN 0.323 nan 8.270 nan 0.000 0.436 162 L N -0.363 120.914 121.223 0.089 0.000 2.017 162 L HA -0.204 4.102 4.340 -0.058 0.000 0.208 162 L C 2.458 179.339 176.870 0.018 0.000 1.073 162 L CA 1.295 56.173 54.840 0.063 0.000 0.745 162 L CB -0.580 41.467 42.059 -0.020 0.000 0.894 162 L HN 0.340 nan 8.230 nan 0.000 0.432 163 H N -1.206 117.876 119.070 0.021 0.000 2.456 163 H HA -0.090 4.430 4.556 -0.059 0.000 0.296 163 H C 2.476 177.811 175.328 0.011 0.000 1.079 163 H CA 1.387 57.443 56.048 0.014 0.000 1.322 163 H CB 0.251 30.015 29.762 0.004 0.000 1.388 163 H HN 0.308 nan 8.280 nan 0.000 0.538 164 S N 0.245 116.010 115.700 0.108 0.000 2.414 164 S HA -0.024 4.411 4.470 -0.058 0.000 0.227 164 S C 2.297 176.905 174.600 0.013 0.000 1.022 164 S CA 0.236 58.467 58.200 0.051 0.000 0.958 164 S CB 0.046 63.266 63.200 0.033 0.000 0.797 164 S HN 0.265 nan 8.310 nan 0.000 0.493 165 I N 1.209 121.780 120.570 0.001 0.000 2.286 165 I HA -0.097 4.038 4.170 -0.058 0.000 0.248 165 I C 0.962 177.064 176.117 -0.025 0.000 1.115 165 I CA 0.527 61.800 61.300 -0.045 0.000 1.392 165 I CB -0.267 37.687 38.000 -0.076 0.000 1.065 165 I HN 0.086 nan 8.210 nan 0.000 0.418 166 V N 0.000 119.914 119.914 -0.001 0.000 2.409 166 V HA 0.000 4.085 4.120 -0.058 0.000 0.244 166 V CA 0.000 62.298 62.300 -0.003 0.000 1.235 166 V CB 0.000 31.796 31.823 -0.045 0.000 1.184 166 V HN 0.000 nan 8.190 nan 0.000 0.556