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 1v99_1_C DATA FIRST_RESID 1 DATA SEQUENCE MIIVYTTFPD WESAEKVVKT LLKERLIAXA NLREHRAFYW WEGKIEEDKE DATA SEQUENCE VGAILKTRED LWEELKERIK ELHPYDVPAI IRIDVDDVNE DYLKWLIEET DATA SEQUENCE KK 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.327 176.300 0.045 0.000 1.140 1 M CA 0.000 55.338 55.300 0.064 0.000 0.988 1 M CB 0.000 32.667 32.600 0.113 0.000 1.302 2 I N -1.109 119.492 120.570 0.053 0.000 3.095 2 I HA 0.796 5.047 4.170 0.134 0.000 0.310 2 I C -1.694 174.459 176.117 0.059 0.000 1.196 2 I CA -1.162 60.149 61.300 0.018 0.000 0.985 2 I CB 2.508 40.486 38.000 -0.038 0.000 1.250 2 I HN 0.790 nan 8.210 nan 0.000 0.446 3 I N 3.168 123.760 120.570 0.037 0.000 2.474 3 I HA 0.528 4.778 4.170 0.134 0.000 0.294 3 I C -0.901 175.267 176.117 0.084 0.000 1.005 3 I CA -1.094 60.256 61.300 0.083 0.000 1.113 3 I CB 2.259 40.301 38.000 0.070 0.000 1.289 3 I HN 0.307 nan 8.210 nan 0.000 0.436 4 V N 6.433 126.442 119.914 0.159 0.000 2.487 4 V HA 0.307 4.507 4.120 0.134 0.000 0.298 4 V C -1.086 175.162 176.094 0.256 0.000 1.028 4 V CA -0.697 61.727 62.300 0.208 0.000 0.860 4 V CB 1.794 33.798 31.823 0.301 0.000 0.991 4 V HN 0.508 nan 8.190 nan 0.000 0.427 5 Y N 3.630 123.989 120.300 0.099 0.000 2.352 5 Y HA 0.699 5.326 4.550 0.129 0.000 0.339 5 Y C 0.113 176.063 175.900 0.083 0.000 0.992 5 Y CA 0.073 58.226 58.100 0.089 0.000 1.100 5 Y CB 1.922 40.416 38.460 0.057 0.000 1.192 5 Y HN 0.683 nan 8.280 nan 0.000 0.458 6 T N 3.260 117.555 114.554 -0.432 0.000 2.841 6 T HA 0.625 5.055 4.350 0.134 0.000 0.296 6 T C -1.089 173.259 174.700 -0.586 0.000 1.166 6 T CA -0.298 61.553 62.100 -0.416 0.000 1.007 6 T CB 1.453 70.188 68.868 -0.221 0.000 1.253 6 T HN 0.777 nan 8.240 nan 0.000 0.511 7 T N 0.237 114.528 114.554 -0.438 0.000 2.906 7 T HA 0.829 5.260 4.350 0.134 0.000 0.295 7 T C -1.365 173.090 174.700 -0.408 0.000 1.061 7 T CA -0.610 61.328 62.100 -0.271 0.000 1.000 7 T CB 1.201 70.079 68.868 0.017 0.000 1.103 7 T HN 0.383 nan 8.240 nan 0.000 0.486 8 F N 1.145 120.997 119.950 -0.163 0.000 2.593 8 F HA 0.570 5.171 4.527 0.124 0.000 0.320 8 F C -1.625 173.946 175.800 -0.382 0.000 1.060 8 F CA -2.479 55.275 58.000 -0.410 0.000 0.940 8 F CB 2.275 40.997 39.000 -0.464 0.000 1.268 8 F HN 0.348 nan 8.300 nan 0.000 0.475 9 P HA 0.016 nan 4.420 nan 0.000 0.227 9 P C -0.876 176.363 177.300 -0.100 0.000 1.161 9 P CA 1.136 64.160 63.100 -0.125 0.000 0.788 9 P CB 0.281 31.888 31.700 -0.156 0.000 0.822 10 D N -3.950 116.363 120.400 -0.145 0.000 2.692 10 D HA 0.107 4.828 4.640 0.134 0.000 0.290 10 D C -0.001 176.172 176.300 -0.211 0.000 1.281 10 D CA -0.792 53.132 54.000 -0.127 0.000 0.804 10 D CB -0.436 40.344 40.800 -0.033 0.000 1.331 10 D HN -0.241 nan 8.370 nan 0.000 0.432 11 W N -0.012 121.222 121.300 -0.110 0.000 2.436 11 W HA 0.096 4.750 4.660 -0.010 0.000 0.284 11 W C 2.192 178.603 176.519 -0.179 0.000 1.225 11 W CA 0.972 58.232 57.345 -0.141 0.000 1.271 11 W CB 0.044 29.446 29.460 -0.097 0.000 1.114 11 W HN 0.648 nan 8.180 nan 0.000 0.559 12 E N 0.570 120.808 120.200 0.063 0.000 2.038 12 E HA -0.262 4.168 4.350 0.134 0.000 0.195 12 E C 2.295 178.817 176.600 -0.130 0.000 1.000 12 E CA 2.332 58.720 56.400 -0.020 0.000 0.803 12 E CB -0.255 29.433 29.700 -0.019 0.000 0.750 12 E HN 0.217 nan 8.360 nan 0.000 0.448 13 S N 0.446 116.030 115.700 -0.193 0.000 2.368 13 S HA -0.054 4.496 4.470 0.134 0.000 0.224 13 S C 2.239 176.441 174.600 -0.663 0.000 1.029 13 S CA 0.925 58.946 58.200 -0.298 0.000 0.988 13 S CB -0.335 62.737 63.200 -0.213 0.000 0.838 13 S HN 0.396 nan 8.310 nan 0.000 0.462 14 A N 2.286 124.558 122.820 -0.913 0.000 1.865 14 A HA -0.149 4.251 4.320 0.134 0.000 0.217 14 A C 2.229 179.325 177.584 -0.813 0.000 1.191 14 A CA 1.694 52.797 52.037 -1.557 0.000 0.623 14 A CB -0.813 17.583 19.000 -1.007 0.000 0.826 14 A HN 0.683 nan 8.150 nan 0.000 0.444 15 E N -0.358 119.622 120.200 -0.365 0.000 2.106 15 E HA -0.155 4.275 4.350 0.134 0.000 0.192 15 E C 2.089 178.588 176.600 -0.169 0.000 0.984 15 E CA 1.091 57.392 56.400 -0.165 0.000 0.806 15 E CB -0.157 29.536 29.700 -0.011 0.000 0.750 15 E HN 0.581 nan 8.360 nan 0.000 0.458 16 K N 0.613 120.898 120.400 -0.192 0.000 2.026 16 K HA -0.110 4.291 4.320 0.134 0.000 0.208 16 K C 2.255 178.770 176.600 -0.142 0.000 1.048 16 K CA 1.095 57.300 56.287 -0.137 0.000 0.929 16 K CB -0.108 32.319 32.500 -0.121 0.000 0.713 16 K HN -0.033 nan 8.250 nan 0.000 0.439 17 V N 1.056 120.835 119.914 -0.224 0.000 2.261 17 V HA -0.227 3.973 4.120 0.134 0.000 0.246 17 V C 2.313 178.356 176.094 -0.085 0.000 1.047 17 V CA 1.531 63.748 62.300 -0.138 0.000 1.015 17 V CB -0.327 31.425 31.823 -0.118 0.000 0.642 17 V HN 0.086 nan 8.190 nan 0.000 0.446 18 V N -0.238 119.591 119.914 -0.143 0.000 2.332 18 V HA -0.298 3.902 4.120 0.134 0.000 0.248 18 V C 2.423 178.505 176.094 -0.020 0.000 1.055 18 V CA 2.119 64.390 62.300 -0.048 0.000 1.038 18 V CB -0.729 31.058 31.823 -0.060 0.000 0.651 18 V HN 0.543 nan 8.190 nan 0.000 0.450 19 K N -0.514 119.862 120.400 -0.040 0.000 2.147 19 K HA -0.132 4.268 4.320 0.134 0.000 0.205 19 K C 2.182 178.775 176.600 -0.012 0.000 1.049 19 K CA 1.724 58.001 56.287 -0.017 0.000 0.936 19 K CB -0.339 32.147 32.500 -0.023 0.000 0.722 19 K HN 0.471 nan 8.250 nan 0.000 0.446 20 T N 1.778 116.319 114.554 -0.021 0.000 2.812 20 T HA -0.037 4.393 4.350 0.134 0.000 0.264 20 T C 1.805 176.505 174.700 -0.001 0.000 1.042 20 T CA 0.849 62.941 62.100 -0.012 0.000 1.140 20 T CB -0.095 68.763 68.868 -0.016 0.000 0.870 20 T HN 0.103 nan 8.240 nan 0.000 0.445 21 L N 0.387 121.614 121.223 0.008 0.000 2.083 21 L HA -0.045 4.376 4.340 0.134 0.000 0.209 21 L C 2.425 179.303 176.870 0.014 0.000 1.083 21 L CA 1.069 55.920 54.840 0.019 0.000 0.752 21 L CB -0.601 41.484 42.059 0.043 0.000 0.899 21 L HN 0.249 nan 8.230 nan 0.000 0.433 22 L N -0.196 121.036 121.223 0.015 0.000 2.027 22 L HA -0.208 4.212 4.340 0.134 0.000 0.206 22 L C 2.735 179.605 176.870 0.000 0.000 1.074 22 L CA 1.268 56.116 54.840 0.013 0.000 0.745 22 L CB -0.457 41.618 42.059 0.026 0.000 0.898 22 L HN 0.219 nan 8.230 nan 0.000 0.433 23 K N 0.578 120.979 120.400 0.000 0.000 2.103 23 K HA -0.217 4.183 4.320 0.134 0.000 0.207 23 K C 1.553 178.148 176.600 -0.009 0.000 1.048 23 K CA 1.658 57.943 56.287 -0.004 0.000 0.930 23 K CB 0.044 32.541 32.500 -0.005 0.000 0.716 23 K HN 0.383 nan 8.250 nan 0.000 0.444 24 E N 0.111 120.305 120.200 -0.009 0.000 2.489 24 E HA 0.033 4.463 4.350 0.134 0.000 0.193 24 E C -0.386 176.203 176.600 -0.018 0.000 1.057 24 E CA -0.121 56.272 56.400 -0.012 0.000 0.866 24 E CB 0.205 29.900 29.700 -0.009 0.000 0.916 24 E HN 0.206 nan 8.360 nan 0.000 0.500 25 R N -0.001 120.486 120.500 -0.021 0.000 3.525 25 R HA -0.207 4.213 4.340 0.134 0.000 0.276 25 R C 0.658 176.939 176.300 -0.033 0.000 1.116 25 R CA 0.113 56.191 56.100 -0.038 0.000 0.745 25 R CB -2.022 28.247 30.300 -0.051 0.000 1.185 25 R HN 0.279 nan 8.270 nan 0.000 0.454 26 L N 0.225 121.440 121.223 -0.013 0.000 2.446 26 L HA 0.201 4.621 4.340 0.134 0.000 0.219 26 L C 1.227 178.106 176.870 0.015 0.000 1.116 26 L CA 0.708 55.549 54.840 0.002 0.000 0.844 26 L CB 0.148 42.214 42.059 0.012 0.000 0.970 26 L HN 0.306 nan 8.230 nan 0.000 0.457 27 I N -5.086 115.488 120.570 0.006 0.000 2.994 27 I HA 0.753 5.004 4.170 0.134 0.000 0.306 27 I C -0.408 175.689 176.117 -0.033 0.000 1.195 27 I CA -1.068 60.242 61.300 0.017 0.000 1.001 27 I CB 1.746 39.787 38.000 0.069 0.000 1.244 27 I HN -0.261 nan 8.210 nan 0.000 0.437 31 N N 0.326 119.122 118.700 0.160 0.000 2.407 31 N HA 0.604 5.424 4.740 0.134 0.000 0.277 31 N C -1.614 173.991 175.510 0.159 0.000 0.995 31 N CA -0.544 52.599 53.050 0.156 0.000 0.903 31 N CB 1.671 40.246 38.487 0.147 0.000 1.218 31 N HN 0.388 nan 8.380 nan 0.000 0.487 32 L N 2.988 124.313 121.223 0.169 0.000 2.346 32 L HA 0.584 5.004 4.340 0.134 0.000 0.276 32 L C -0.132 176.858 176.870 0.200 0.000 1.006 32 L CA -0.572 54.338 54.840 0.118 0.000 0.817 32 L CB 1.094 43.188 42.059 0.059 0.000 1.272 32 L HN 0.587 nan 8.230 nan 0.000 0.421 33 R N 2.057 122.609 120.500 0.088 0.000 2.629 33 R HA 0.474 4.894 4.340 0.134 0.000 0.266 33 R C -1.088 175.244 176.300 0.054 0.000 1.051 33 R CA -0.645 55.567 56.100 0.188 0.000 0.895 33 R CB 1.129 31.554 30.300 0.208 0.000 1.246 33 R HN 0.621 nan 8.270 nan 0.000 0.459 34 E N 2.847 123.128 120.200 0.135 0.000 2.392 34 E HA 0.207 4.637 4.350 0.134 0.000 0.259 34 E C -0.157 176.499 176.600 0.094 0.000 1.108 34 E CA -0.059 56.349 56.400 0.014 0.000 0.916 34 E CB 0.641 30.432 29.700 0.152 0.000 0.989 34 E HN 0.708 nan 8.360 nan 0.000 0.432 35 H N -0.848 118.274 119.070 0.088 0.000 2.967 35 H HA 0.441 5.089 4.556 0.153 0.000 0.318 35 H C -0.961 174.426 175.328 0.097 0.000 1.375 35 H CA -1.170 54.944 56.048 0.110 0.000 1.132 35 H CB 1.163 31.008 29.762 0.138 0.000 1.848 35 H HN 0.313 nan 8.280 nan 0.000 0.524 36 R N 0.936 121.679 120.500 0.404 0.000 2.343 36 R HA 0.599 5.019 4.340 0.134 0.000 0.320 36 R C -0.807 175.695 176.300 0.337 0.000 0.956 36 R CA -0.634 55.622 56.100 0.259 0.000 0.836 36 R CB 1.984 32.376 30.300 0.154 0.000 1.151 36 R HN 0.662 nan 8.270 nan 0.000 0.450 37 A N 3.720 126.695 122.820 0.258 0.000 2.310 37 A HA 0.657 5.057 4.320 0.134 0.000 0.299 37 A C -0.967 176.674 177.584 0.095 0.000 1.147 37 A CA -0.300 51.908 52.037 0.286 0.000 0.818 37 A CB 0.429 19.628 19.000 0.332 0.000 1.096 37 A HN 0.566 nan 8.150 nan 0.000 0.495 38 F N 1.691 121.737 119.950 0.160 0.000 2.493 38 F HA 0.640 5.250 4.527 0.139 0.000 0.329 38 F C -0.228 175.650 175.800 0.130 0.000 1.126 38 F CA -0.158 57.859 58.000 0.029 0.000 0.937 38 F CB 1.754 40.723 39.000 -0.052 0.000 1.146 38 F HN 0.677 nan 8.300 nan 0.000 0.442 39 Y N -0.738 119.576 120.300 0.024 0.000 2.750 39 Y HA 0.587 5.213 4.550 0.125 0.000 0.335 39 Y C -1.842 174.051 175.900 -0.012 0.000 1.252 39 Y CA -2.679 55.430 58.100 0.014 0.000 1.064 39 Y CB 0.496 39.013 38.460 0.094 0.000 1.321 39 Y HN 0.448 nan 8.280 nan 0.000 0.451 40 W N 2.038 123.499 121.300 0.269 0.000 2.272 40 W HA 0.452 5.196 4.660 0.139 0.000 0.318 40 W C -0.691 176.022 176.519 0.323 0.000 1.255 40 W CA 0.110 57.564 57.345 0.182 0.000 1.200 40 W CB 1.002 30.546 29.460 0.139 0.000 1.170 40 W HN 0.596 nan 8.180 nan 0.000 0.549 41 W N 4.193 125.628 121.300 0.225 0.000 3.827 41 W HA 0.156 4.905 4.660 0.149 0.000 0.307 41 W C -0.511 176.076 176.519 0.114 0.000 1.204 41 W CA -0.956 56.478 57.345 0.149 0.000 1.250 41 W CB 1.237 30.721 29.460 0.041 0.000 1.281 41 W HN 0.692 nan 8.180 nan 0.000 0.494 42 E N 2.991 123.063 120.200 -0.213 0.000 2.389 42 E HA -0.210 4.220 4.350 0.134 0.000 0.243 42 E C 1.025 177.656 176.600 0.051 0.000 1.154 42 E CA 1.301 57.645 56.400 -0.094 0.000 0.723 42 E CB -1.282 28.444 29.700 0.042 0.000 1.261 42 E HN 1.059 nan 8.360 nan 0.000 0.390 43 G N 0.237 109.090 108.800 0.088 0.000 2.184 43 G HA2 -0.393 3.647 3.960 0.134 0.000 0.264 43 G HA3 -0.393 3.647 3.960 0.134 0.000 0.264 43 G C 0.175 175.269 174.900 0.324 0.000 0.975 43 G CA 1.245 46.429 45.100 0.140 0.000 0.642 43 G HN 0.561 nan 8.290 nan 0.000 0.536 44 K N -1.038 119.588 120.400 0.376 0.000 2.469 44 K HA 0.802 5.202 4.320 0.134 0.000 0.268 44 K C -0.434 176.216 176.600 0.084 0.000 1.027 44 K CA -1.454 55.013 56.287 0.300 0.000 0.893 44 K CB 1.482 34.063 32.500 0.135 0.000 1.460 44 K HN 0.065 nan 8.250 nan 0.000 0.449 45 I N 1.627 122.045 120.570 -0.255 0.000 2.337 45 I HA 0.134 4.384 4.170 0.134 0.000 0.291 45 I C -0.035 175.918 176.117 -0.274 0.000 1.046 45 I CA -0.130 60.891 61.300 -0.465 0.000 1.324 45 I CB 0.962 38.648 38.000 -0.525 0.000 1.409 45 I HN 0.653 nan 8.210 nan 0.000 0.494 46 E N 6.556 126.529 120.200 -0.378 0.000 2.202 46 E HA 0.389 4.819 4.350 0.134 0.000 0.272 46 E C -1.025 175.221 176.600 -0.591 0.000 0.951 46 E CA -0.663 55.477 56.400 -0.434 0.000 0.813 46 E CB 1.403 30.815 29.700 -0.479 0.000 1.151 46 E HN 0.513 nan 8.360 nan 0.000 0.398 47 E N 2.633 122.523 120.200 -0.518 0.000 2.171 47 E HA 0.326 4.756 4.350 0.134 0.000 0.271 47 E C -1.300 175.068 176.600 -0.386 0.000 0.916 47 E CA -0.692 55.310 56.400 -0.664 0.000 0.774 47 E CB 1.599 30.872 29.700 -0.712 0.000 1.128 47 E HN 0.346 nan 8.360 nan 0.000 0.403 48 D N 2.326 122.570 120.400 -0.259 0.000 2.964 48 D HA 0.098 4.818 4.640 0.134 0.000 0.234 48 D C -0.823 175.462 176.300 -0.027 0.000 1.223 48 D CA -0.594 53.352 54.000 -0.090 0.000 0.889 48 D CB 2.157 42.977 40.800 0.032 0.000 1.609 48 D HN 0.207 nan 8.370 nan 0.000 0.523 49 K N 2.093 122.474 120.400 -0.032 0.000 2.350 49 K HA 0.175 4.575 4.320 0.134 0.000 0.279 49 K C -0.379 176.191 176.600 -0.051 0.000 1.027 49 K CA 0.302 56.576 56.287 -0.023 0.000 0.969 49 K CB 0.912 33.405 32.500 -0.011 0.000 0.954 49 K HN 0.440 nan 8.250 nan 0.000 0.474 50 E N 1.621 121.717 120.200 -0.173 0.000 2.456 50 E HA 0.323 4.754 4.350 0.134 0.000 0.276 50 E C -1.497 174.792 176.600 -0.519 0.000 0.981 50 E CA -1.119 55.109 56.400 -0.286 0.000 0.814 50 E CB 2.293 31.848 29.700 -0.242 0.000 1.382 50 E HN 0.245 nan 8.360 nan 0.000 0.459 51 V N 1.369 120.996 119.914 -0.479 0.000 2.350 51 V HA 0.432 4.632 4.120 0.134 0.000 0.285 51 V C 0.205 176.104 176.094 -0.324 0.000 1.014 51 V CA -0.608 61.337 62.300 -0.593 0.000 0.831 51 V CB 1.211 32.465 31.823 -0.948 0.000 1.000 51 V HN 0.732 nan 8.190 nan 0.000 0.433 52 G N 3.493 112.159 108.800 -0.224 0.000 2.444 52 G HA2 0.640 4.681 3.960 0.134 0.000 0.268 52 G HA3 0.640 4.681 3.960 0.134 0.000 0.268 52 G C -0.307 174.625 174.900 0.052 0.000 1.203 52 G CA 0.025 45.152 45.100 0.044 0.000 0.835 52 G HN 1.102 nan 8.290 nan 0.000 0.543 53 A N 1.783 124.617 122.820 0.023 0.000 2.359 53 A HA 0.678 5.078 4.320 0.134 0.000 0.303 53 A C -0.507 177.196 177.584 0.198 0.000 1.066 53 A CA -0.577 51.543 52.037 0.138 0.000 0.730 53 A CB 1.035 20.182 19.000 0.245 0.000 1.211 53 A HN 0.629 nan 8.150 nan 0.000 0.439 54 I N 3.646 124.369 120.570 0.255 0.000 2.330 54 I HA 0.312 4.562 4.170 0.134 0.000 0.289 54 I C -0.683 175.561 176.117 0.212 0.000 1.001 54 I CA -0.238 61.229 61.300 0.279 0.000 1.193 54 I CB 1.152 39.297 38.000 0.242 0.000 1.345 54 I HN 0.509 nan 8.210 nan 0.000 0.461 55 L N 6.965 128.312 121.223 0.207 0.000 2.325 55 L HA 0.561 4.981 4.340 0.134 0.000 0.278 55 L C -0.396 176.584 176.870 0.183 0.000 1.023 55 L CA -0.899 54.053 54.840 0.186 0.000 0.811 55 L CB 1.374 43.542 42.059 0.182 0.000 1.249 55 L HN 0.487 nan 8.230 nan 0.000 0.431 56 K N 1.493 122.005 120.400 0.185 0.000 2.376 56 K HA 0.711 5.111 4.320 0.134 0.000 0.257 56 K C -0.641 176.045 176.600 0.143 0.000 0.939 56 K CA -0.521 55.882 56.287 0.193 0.000 0.809 56 K CB 2.482 35.154 32.500 0.287 0.000 1.121 56 K HN 0.587 nan 8.250 nan 0.000 0.425 57 T N 0.580 115.206 114.554 0.121 0.000 2.648 57 T HA 0.326 4.757 4.350 0.134 0.000 0.304 57 T C -1.255 173.486 174.700 0.068 0.000 1.312 57 T CA -0.841 61.301 62.100 0.072 0.000 1.023 57 T CB 1.058 69.977 68.868 0.085 0.000 1.612 57 T HN 0.513 nan 8.240 nan 0.000 0.487 58 R N 1.227 121.754 120.500 0.045 0.000 2.490 58 R HA 0.348 4.769 4.340 0.134 0.000 0.278 58 R C 1.129 177.477 176.300 0.079 0.000 1.069 58 R CA -0.344 55.783 56.100 0.045 0.000 1.080 58 R CB 0.572 30.884 30.300 0.019 0.000 1.030 58 R HN 0.723 nan 8.270 nan 0.000 0.491 59 E N 1.345 121.584 120.200 0.066 0.000 2.118 59 E HA -0.224 4.206 4.350 0.134 0.000 0.195 59 E C 1.173 177.847 176.600 0.123 0.000 0.992 59 E CA 1.650 58.095 56.400 0.076 0.000 0.804 59 E CB 0.054 29.776 29.700 0.036 0.000 0.741 59 E HN 0.641 nan 8.360 nan 0.000 0.458 60 D N 0.659 121.112 120.400 0.090 0.000 2.348 60 D HA -0.155 4.565 4.640 0.134 0.000 0.216 60 D C 1.652 178.012 176.300 0.100 0.000 0.970 60 D CA 0.647 54.701 54.000 0.089 0.000 0.889 60 D CB -0.080 40.751 40.800 0.051 0.000 0.912 60 D HN 0.270 nan 8.370 nan 0.000 0.524 61 L N -0.453 120.838 121.223 0.112 0.000 2.592 61 L HA 0.133 4.553 4.340 0.134 0.000 0.227 61 L C 2.233 179.191 176.870 0.147 0.000 1.127 61 L CA -0.400 54.497 54.840 0.095 0.000 0.884 61 L CB -0.290 41.809 42.059 0.066 0.000 1.065 61 L HN 0.164 nan 8.230 nan 0.000 0.457 62 W N 1.971 123.279 121.300 0.013 0.000 2.317 62 W HA -0.260 4.479 4.660 0.131 0.000 0.318 62 W C 1.919 178.447 176.519 0.016 0.000 1.227 62 W CA 1.608 58.964 57.345 0.018 0.000 1.269 62 W CB 0.112 29.584 29.460 0.019 0.000 1.155 62 W HN 0.179 nan 8.180 nan 0.000 0.484 63 E N 0.411 120.470 120.200 -0.235 0.000 2.058 63 E HA -0.288 4.142 4.350 0.134 0.000 0.194 63 E C 1.898 178.320 176.600 -0.297 0.000 0.997 63 E CA 1.972 58.138 56.400 -0.390 0.000 0.801 63 E CB -0.871 28.744 29.700 -0.142 0.000 0.746 63 E HN 0.574 nan 8.360 nan 0.000 0.450 64 E N 0.408 120.518 120.200 -0.150 0.000 2.077 64 E HA -0.180 4.250 4.350 0.134 0.000 0.193 64 E C 2.199 178.726 176.600 -0.122 0.000 0.989 64 E CA 0.665 57.000 56.400 -0.107 0.000 0.800 64 E CB -0.049 29.621 29.700 -0.050 0.000 0.746 64 E HN 0.075 nan 8.360 nan 0.000 0.452 65 L N 1.705 122.858 121.223 -0.116 0.000 2.017 65 L HA -0.161 4.259 4.340 0.134 0.000 0.208 65 L C 2.345 179.111 176.870 -0.173 0.000 1.073 65 L CA 2.137 56.928 54.840 -0.082 0.000 0.745 65 L CB -0.601 41.473 42.059 0.025 0.000 0.894 65 L HN 0.018 nan 8.230 nan 0.000 0.432 66 K N -0.798 119.349 120.400 -0.421 0.000 2.032 66 K HA -0.205 4.195 4.320 0.134 0.000 0.209 66 K C 1.933 178.367 176.600 -0.277 0.000 1.048 66 K CA 1.713 57.693 56.287 -0.512 0.000 0.927 66 K CB -0.117 31.763 32.500 -1.034 0.000 0.712 66 K HN 0.341 nan 8.250 nan 0.000 0.441 67 E N 0.443 120.497 120.200 -0.245 0.000 2.110 67 E HA -0.189 4.241 4.350 0.134 0.000 0.193 67 E C 2.108 178.657 176.600 -0.084 0.000 0.988 67 E CA 0.928 57.242 56.400 -0.144 0.000 0.804 67 E CB -0.133 29.491 29.700 -0.126 0.000 0.745 67 E HN 0.208 nan 8.360 nan 0.000 0.458 68 R N 1.042 121.497 120.500 -0.075 0.000 2.075 68 R HA 0.019 4.439 4.340 0.134 0.000 0.232 68 R C 2.309 178.608 176.300 -0.001 0.000 1.126 68 R CA 0.862 56.943 56.100 -0.031 0.000 0.963 68 R CB -0.615 29.672 30.300 -0.023 0.000 0.858 68 R HN 0.147 nan 8.270 nan 0.000 0.435 69 I N 0.529 121.101 120.570 0.002 0.000 2.226 69 I HA -0.296 3.954 4.170 0.134 0.000 0.245 69 I C 2.028 178.190 176.117 0.075 0.000 1.100 69 I CA 1.473 62.812 61.300 0.066 0.000 1.374 69 I CB -0.244 37.800 38.000 0.073 0.000 1.057 69 I HN 0.179 nan 8.210 nan 0.000 0.413 70 K N 0.744 121.148 120.400 0.007 0.000 2.063 70 K HA -0.205 4.195 4.320 0.134 0.000 0.208 70 K C 1.926 178.546 176.600 0.032 0.000 1.048 70 K CA 1.560 57.850 56.287 0.004 0.000 0.928 70 K CB -0.148 32.329 32.500 -0.038 0.000 0.713 70 K HN 0.423 nan 8.250 nan 0.000 0.442 71 E N 0.433 120.644 120.200 0.019 0.000 2.208 71 E HA -0.109 4.322 4.350 0.134 0.000 0.193 71 E C 1.816 178.440 176.600 0.039 0.000 0.988 71 E CA 0.762 57.174 56.400 0.021 0.000 0.828 71 E CB 0.088 29.790 29.700 0.005 0.000 0.763 71 E HN 0.261 nan 8.360 nan 0.000 0.478 72 L N -0.446 120.811 121.223 0.056 0.000 2.463 72 L HA 0.111 4.531 4.340 0.134 0.000 0.219 72 L C 0.999 177.919 176.870 0.082 0.000 1.088 72 L CA -0.158 54.715 54.840 0.055 0.000 0.849 72 L CB -0.031 42.054 42.059 0.043 0.000 1.012 72 L HN 0.086 nan 8.230 nan 0.000 0.468 73 H N 2.230 121.325 119.070 0.041 0.000 2.928 73 H HA 0.000 4.636 4.556 0.133 0.000 0.338 73 H C -1.244 174.092 175.328 0.014 0.000 1.047 73 H CA -0.872 55.197 56.048 0.036 0.000 1.435 73 H CB 1.043 30.787 29.762 -0.029 0.000 1.428 73 H HN -0.093 nan 8.280 nan 0.000 0.590 74 P HA -0.135 nan 4.420 nan 0.000 0.222 74 P C -0.440 176.973 177.300 0.190 0.000 1.153 74 P CA 0.840 63.974 63.100 0.056 0.000 0.798 74 P CB 0.396 32.037 31.700 -0.098 0.000 0.796 75 Y N 1.284 121.792 120.300 0.346 0.000 2.346 75 Y HA 0.053 4.680 4.550 0.127 0.000 0.330 75 Y C 1.832 177.742 175.900 0.017 0.000 1.178 75 Y CA -0.758 57.402 58.100 0.100 0.000 1.331 75 Y CB 0.047 38.472 38.460 -0.058 0.000 1.253 75 Y HN -0.136 nan 8.280 nan 0.000 0.529 76 D N 1.183 121.692 120.400 0.181 0.000 2.194 76 D HA -0.026 4.694 4.640 0.134 0.000 0.204 76 D C -0.083 176.229 176.300 0.020 0.000 0.964 76 D CA 1.213 55.266 54.000 0.088 0.000 0.846 76 D CB 0.388 41.240 40.800 0.087 0.000 0.962 76 D HN 0.173 nan 8.370 nan 0.000 0.490 77 V N 3.728 123.629 119.914 -0.022 0.000 2.313 77 V HA 0.196 4.396 4.120 0.134 0.000 0.262 77 V C -2.145 173.848 176.094 -0.169 0.000 1.011 77 V CA -1.150 61.102 62.300 -0.080 0.000 0.858 77 V CB 1.317 33.103 31.823 -0.061 0.000 1.104 77 V HN 0.001 nan 8.190 nan 0.000 0.456 78 P HA 0.480 nan 4.420 nan 0.000 0.276 78 P C -0.463 176.667 177.300 -0.283 0.000 1.244 78 P CA -0.233 62.606 63.100 -0.434 0.000 0.801 78 P CB 1.764 32.839 31.700 -1.040 0.000 1.006 79 A N 2.617 125.287 122.820 -0.250 0.000 2.276 79 A HA 0.547 4.947 4.320 0.134 0.000 0.300 79 A C 0.120 177.650 177.584 -0.091 0.000 1.235 79 A CA -0.659 51.305 52.037 -0.121 0.000 0.867 79 A CB -0.403 18.548 19.000 -0.081 0.000 1.137 79 A HN 0.486 nan 8.150 nan 0.000 0.527 80 I N 4.490 125.068 120.570 0.014 0.000 2.563 80 I HA 0.271 4.521 4.170 0.134 0.000 0.276 80 I C -0.906 175.376 176.117 0.275 0.000 1.074 80 I CA 0.087 61.462 61.300 0.125 0.000 1.124 80 I CB 0.804 38.858 38.000 0.091 0.000 1.225 80 I HN 0.490 nan 8.210 nan 0.000 0.482 81 I N 5.216 125.923 120.570 0.228 0.000 2.321 81 I HA 0.385 4.635 4.170 0.134 0.000 0.291 81 I C 0.322 176.473 176.117 0.057 0.000 0.998 81 I CA -0.505 60.895 61.300 0.166 0.000 1.227 81 I CB 1.401 39.501 38.000 0.166 0.000 1.368 81 I HN 0.519 nan 8.210 nan 0.000 0.466 82 R N 7.736 128.110 120.500 -0.211 0.000 2.265 82 R HA 0.642 5.062 4.340 0.134 0.000 0.319 82 R C -1.323 174.799 176.300 -0.297 0.000 1.006 82 R CA -0.390 55.409 56.100 -0.503 0.000 0.880 82 R CB 0.861 30.307 30.300 -1.424 0.000 1.077 82 R HN 0.634 nan 8.270 nan 0.000 0.454 83 I N 4.100 124.557 120.570 -0.187 0.000 2.439 83 I HA 0.177 4.427 4.170 0.134 0.000 0.285 83 I C -0.788 175.263 176.117 -0.111 0.000 1.021 83 I CA -1.011 60.213 61.300 -0.125 0.000 1.091 83 I CB 1.985 39.943 38.000 -0.070 0.000 1.242 83 I HN 0.577 nan 8.210 nan 0.000 0.439 84 D N 5.098 125.428 120.400 -0.116 0.000 2.424 84 D HA 0.142 4.862 4.640 0.134 0.000 0.244 84 D C -0.232 176.043 176.300 -0.043 0.000 1.134 84 D CA 0.184 54.134 54.000 -0.082 0.000 0.881 84 D CB 1.420 42.172 40.800 -0.080 0.000 1.191 84 D HN 0.034 nan 8.370 nan 0.000 0.445 85 V N 3.717 123.621 119.914 -0.018 0.000 2.432 85 V HA 0.029 4.230 4.120 0.134 0.000 0.271 85 V C 1.123 177.217 176.094 0.000 0.000 1.046 85 V CA -0.244 62.056 62.300 0.000 0.000 0.945 85 V CB 1.387 33.227 31.823 0.029 0.000 0.992 85 V HN 0.520 nan 8.190 nan 0.000 0.471 86 D N 2.467 122.864 120.400 -0.005 0.000 2.149 86 D HA -0.018 4.703 4.640 0.134 0.000 0.201 86 D C 0.375 176.679 176.300 0.006 0.000 0.972 86 D CA 1.369 55.367 54.000 -0.004 0.000 0.835 86 D CB 0.514 41.309 40.800 -0.010 0.000 0.966 86 D HN 0.603 nan 8.370 nan 0.000 0.476 87 D N -1.003 119.403 120.400 0.010 0.000 2.648 87 D HA 0.356 5.076 4.640 0.134 0.000 0.244 87 D C -1.711 174.603 176.300 0.023 0.000 1.244 87 D CA -0.601 53.410 54.000 0.018 0.000 0.772 87 D CB 2.549 43.356 40.800 0.012 0.000 1.379 87 D HN -0.155 nan 8.370 nan 0.000 0.428 88 V N 1.704 121.642 119.914 0.040 0.000 3.167 88 V HA 0.440 4.640 4.120 0.134 0.000 0.293 88 V C -1.445 174.690 176.094 0.068 0.000 1.379 88 V CA -0.879 61.449 62.300 0.047 0.000 1.019 88 V CB 2.117 33.998 31.823 0.097 0.000 1.115 88 V HN 0.726 nan 8.190 nan 0.000 0.442 89 N N 3.735 122.470 118.700 0.059 0.000 2.412 89 N HA 0.031 4.851 4.740 0.134 0.000 0.254 89 N C 0.443 176.036 175.510 0.139 0.000 1.232 89 N CA 0.401 53.498 53.050 0.078 0.000 0.880 89 N CB 0.882 39.405 38.487 0.060 0.000 1.076 89 N HN 0.834 nan 8.380 nan 0.000 0.458 90 E N 0.284 120.548 120.200 0.106 0.000 2.418 90 E HA -0.141 4.289 4.350 0.134 0.000 0.197 90 E C 0.523 177.198 176.600 0.124 0.000 1.026 90 E CA 0.741 57.208 56.400 0.111 0.000 0.862 90 E CB 0.045 29.789 29.700 0.073 0.000 0.799 90 E HN 0.722 nan 8.360 nan 0.000 0.518 91 D N 0.430 120.909 120.400 0.132 0.000 2.194 91 D HA -0.197 4.523 4.640 0.134 0.000 0.204 91 D C 1.815 178.229 176.300 0.190 0.000 0.964 91 D CA 0.622 54.699 54.000 0.129 0.000 0.846 91 D CB -0.534 40.323 40.800 0.095 0.000 0.962 91 D HN 0.272 nan 8.370 nan 0.000 0.490 92 Y N 0.907 121.274 120.300 0.112 0.000 2.263 92 Y HA -0.022 4.608 4.550 0.133 0.000 0.292 92 Y C 2.201 178.272 175.900 0.286 0.000 1.130 92 Y CA 0.717 58.927 58.100 0.182 0.000 1.179 92 Y CB -0.182 38.342 38.460 0.108 0.000 0.998 92 Y HN -0.060 nan 8.280 nan 0.000 0.532 93 L N 1.039 122.432 121.223 0.284 0.000 2.093 93 L HA -0.110 4.310 4.340 0.134 0.000 0.208 93 L C 2.253 179.164 176.870 0.068 0.000 1.085 93 L CA 1.923 56.864 54.840 0.168 0.000 0.755 93 L CB -0.905 41.251 42.059 0.161 0.000 0.904 93 L HN 0.148 nan 8.230 nan 0.000 0.435 94 K N -1.052 119.403 120.400 0.091 0.000 2.057 94 K HA -0.267 4.134 4.320 0.134 0.000 0.207 94 K C 1.999 178.623 176.600 0.040 0.000 1.049 94 K CA 1.926 58.248 56.287 0.057 0.000 0.931 94 K CB -0.922 31.623 32.500 0.074 0.000 0.714 94 K HN 0.477 nan 8.250 nan 0.000 0.440 95 W N 0.955 122.186 121.300 -0.116 0.000 2.335 95 W HA -0.194 4.545 4.660 0.132 0.000 0.311 95 W C 1.711 178.119 176.519 -0.185 0.000 1.213 95 W CA 1.955 59.208 57.345 -0.152 0.000 1.274 95 W CB -0.600 28.735 29.460 -0.208 0.000 1.148 95 W HN 0.187 nan 8.180 nan 0.000 0.498 96 L N 1.474 122.431 121.223 -0.443 0.000 2.012 96 L HA -0.210 4.210 4.340 0.134 0.000 0.210 96 L C 2.540 179.136 176.870 -0.457 0.000 1.073 96 L CA 2.658 57.072 54.840 -0.710 0.000 0.748 96 L CB -0.774 41.087 42.059 -0.329 0.000 0.891 96 L HN 0.323 nan 8.230 nan 0.000 0.431 97 I N -3.199 117.226 120.570 -0.243 0.000 2.493 97 I HA -0.128 4.122 4.170 0.134 0.000 0.254 97 I C 1.859 177.869 176.117 -0.180 0.000 1.160 97 I CA 1.042 62.245 61.300 -0.162 0.000 1.445 97 I CB -0.593 37.361 38.000 -0.076 0.000 1.086 97 I HN 0.198 nan 8.210 nan 0.000 0.433 98 E N 1.320 121.392 120.200 -0.213 0.000 2.358 98 E HA -0.071 4.359 4.350 0.134 0.000 0.195 98 E C 1.631 178.091 176.600 -0.233 0.000 1.010 98 E CA 0.579 56.874 56.400 -0.175 0.000 0.856 98 E CB -0.063 29.565 29.700 -0.119 0.000 0.795 98 E HN 0.635 nan 8.360 nan 0.000 0.504 99 E N 0.566 120.528 120.200 -0.397 0.000 2.452 99 E HA 0.018 4.448 4.350 0.134 0.000 0.197 99 E C 0.627 177.063 176.600 -0.272 0.000 1.022 99 E CA 0.265 56.431 56.400 -0.391 0.000 0.890 99 E CB 0.409 29.691 29.700 -0.697 0.000 0.918 99 E HN 0.203 nan 8.360 nan 0.000 0.496 100 T N -0.067 114.345 114.554 -0.238 0.000 2.929 100 T HA 0.396 4.826 4.350 0.134 0.000 0.284 100 T C 0.363 175.004 174.700 -0.097 0.000 1.014 100 T CA -1.057 60.953 62.100 -0.150 0.000 1.051 100 T CB 1.966 70.754 68.868 -0.133 0.000 1.028 100 T HN -0.035 nan 8.240 nan 0.000 0.485 101 K N 1.456 121.817 120.400 -0.066 0.000 2.397 101 K HA 0.340 4.740 4.320 0.134 0.000 0.265 101 K C -0.198 176.380 176.600 -0.037 0.000 0.982 101 K CA -0.566 55.693 56.287 -0.046 0.000 0.931 101 K CB 0.566 33.047 32.500 -0.032 0.000 0.943 101 K HN 0.846 nan 8.250 nan 0.000 0.501 102 K N 0.000 120.382 120.400 -0.030 0.000 2.780 102 K HA 0.000 4.400 4.320 0.134 0.000 0.191 102 K CA 0.000 56.274 56.287 -0.022 0.000 0.838 102 K CB 0.000 32.484 32.500 -0.026 0.000 1.064 102 K HN 0.000 nan 8.250 nan 0.000 0.543