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 1v9b_1_A 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 0.000 176.323 176.300 0.039 0.000 1.140 1 M CA 0.000 55.339 55.300 0.065 0.000 0.988 1 M CB 0.000 32.668 32.600 0.114 0.000 1.302 2 I N -1.052 119.544 120.570 0.043 0.000 3.174 2 I HA 0.824 4.992 4.170 -0.003 0.000 0.313 2 I C -1.693 174.445 176.117 0.036 0.000 1.155 2 I CA -1.155 60.144 61.300 -0.000 0.000 0.977 2 I CB 2.537 40.496 38.000 -0.067 0.000 1.248 2 I HN 0.806 nan 8.210 nan 0.000 0.453 3 I N 2.683 123.257 120.570 0.007 0.000 2.646 3 I HA 0.582 4.750 4.170 -0.003 0.000 0.299 3 I C -1.021 175.123 176.117 0.045 0.000 1.036 3 I CA -1.106 60.226 61.300 0.052 0.000 1.074 3 I CB 2.396 40.422 38.000 0.043 0.000 1.258 3 I HN 0.322 nan 8.210 nan 0.000 0.430 4 V N 5.389 125.377 119.914 0.124 0.000 2.588 4 V HA 0.341 4.459 4.120 -0.003 0.000 0.304 4 V C -1.256 174.979 176.094 0.236 0.000 1.042 4 V CA -0.769 61.630 62.300 0.166 0.000 0.877 4 V CB 1.973 33.948 31.823 0.253 0.000 0.996 4 V HN 0.475 nan 8.190 nan 0.000 0.425 5 Y N 3.022 123.361 120.300 0.066 0.000 2.352 5 Y HA 0.758 5.304 4.550 -0.007 0.000 0.339 5 Y C 0.022 175.950 175.900 0.047 0.000 0.992 5 Y CA -0.188 57.945 58.100 0.055 0.000 1.100 5 Y CB 1.966 40.439 38.460 0.023 0.000 1.192 5 Y HN 0.730 nan 8.280 nan 0.000 0.458 6 T N 3.397 117.667 114.554 -0.474 0.000 2.843 6 T HA 0.653 5.001 4.350 -0.003 0.000 0.302 6 T C -1.251 173.069 174.700 -0.634 0.000 1.232 6 T CA -0.300 61.508 62.100 -0.487 0.000 1.009 6 T CB 1.180 69.884 68.868 -0.273 0.000 1.254 6 T HN 0.805 nan 8.240 nan 0.000 0.504 7 T N 0.484 114.730 114.554 -0.514 0.000 2.907 7 T HA 0.833 5.181 4.350 -0.003 0.000 0.292 7 T C -1.265 173.161 174.700 -0.458 0.000 1.043 7 T CA -0.617 61.289 62.100 -0.322 0.000 1.003 7 T CB 1.154 69.980 68.868 -0.070 0.000 1.084 7 T HN 0.380 nan 8.240 nan 0.000 0.483 8 F N 1.475 121.310 119.950 -0.192 0.000 2.577 8 F HA 0.528 5.052 4.527 -0.004 0.000 0.318 8 F C -1.574 173.975 175.800 -0.418 0.000 1.065 8 F CA -2.522 55.218 58.000 -0.433 0.000 0.929 8 F CB 2.405 41.130 39.000 -0.459 0.000 1.237 8 F HN 0.350 nan 8.300 nan 0.000 0.468 9 P HA -0.035 nan 4.420 nan 0.000 0.223 9 P C -0.751 176.472 177.300 -0.129 0.000 1.151 9 P CA 1.327 64.346 63.100 -0.134 0.000 0.787 9 P CB 0.196 31.820 31.700 -0.127 0.000 0.788 10 D N -4.029 116.265 120.400 -0.176 0.000 2.713 10 D HA 0.083 4.721 4.640 -0.003 0.000 0.306 10 D C 0.097 176.248 176.300 -0.249 0.000 1.299 10 D CA -0.806 53.090 54.000 -0.174 0.000 0.823 10 D CB -0.479 40.289 40.800 -0.054 0.000 1.353 10 D HN -0.219 nan 8.370 nan 0.000 0.447 11 W N 0.045 121.281 121.300 -0.106 0.000 2.418 11 W HA 0.142 4.807 4.660 0.008 0.000 0.292 11 W C 2.055 178.466 176.519 -0.180 0.000 1.213 11 W CA 0.690 57.954 57.345 -0.135 0.000 1.283 11 W CB -0.023 29.382 29.460 -0.092 0.000 1.119 11 W HN 0.504 nan 8.180 nan 0.000 0.542 12 E N 0.266 120.505 120.200 0.065 0.000 2.031 12 E HA -0.238 4.110 4.350 -0.003 0.000 0.193 12 E C 2.341 178.856 176.600 -0.140 0.000 0.994 12 E CA 2.133 58.518 56.400 -0.025 0.000 0.800 12 E CB -0.377 29.309 29.700 -0.022 0.000 0.752 12 E HN 0.211 nan 8.360 nan 0.000 0.447 13 S N 0.855 116.435 115.700 -0.200 0.000 2.382 13 S HA -0.128 4.340 4.470 -0.003 0.000 0.228 13 S C 2.214 176.416 174.600 -0.664 0.000 1.027 13 S CA 0.960 58.976 58.200 -0.307 0.000 0.991 13 S CB -0.266 62.796 63.200 -0.230 0.000 0.823 13 S HN 0.299 nan 8.310 nan 0.000 0.469 14 A N 2.277 124.574 122.820 -0.872 0.000 1.851 14 A HA -0.136 4.182 4.320 -0.003 0.000 0.216 14 A C 2.220 179.333 177.584 -0.785 0.000 1.195 14 A CA 1.666 52.812 52.037 -1.485 0.000 0.622 14 A CB -0.957 17.512 19.000 -0.885 0.000 0.831 14 A HN 0.661 nan 8.150 nan 0.000 0.444 15 E N -0.536 119.466 120.200 -0.331 0.000 2.110 15 E HA -0.223 4.125 4.350 -0.003 0.000 0.193 15 E C 2.124 178.620 176.600 -0.174 0.000 0.988 15 E CA 1.329 57.637 56.400 -0.154 0.000 0.804 15 E CB -0.170 29.516 29.700 -0.024 0.000 0.745 15 E HN 0.668 nan 8.360 nan 0.000 0.458 16 K N 1.097 121.374 120.400 -0.204 0.000 2.009 16 K HA -0.169 4.149 4.320 -0.003 0.000 0.210 16 K C 2.135 178.641 176.600 -0.157 0.000 1.049 16 K CA 1.449 57.644 56.287 -0.154 0.000 0.929 16 K CB -0.050 32.363 32.500 -0.145 0.000 0.714 16 K HN -0.038 nan 8.250 nan 0.000 0.440 17 V N 0.958 120.725 119.914 -0.245 0.000 2.295 17 V HA -0.232 3.886 4.120 -0.003 0.000 0.246 17 V C 2.432 178.471 176.094 -0.092 0.000 1.049 17 V CA 1.632 63.838 62.300 -0.157 0.000 1.024 17 V CB -0.253 31.476 31.823 -0.157 0.000 0.648 17 V HN 0.188 nan 8.190 nan 0.000 0.447 18 V N -0.159 119.670 119.914 -0.141 0.000 2.332 18 V HA -0.308 3.810 4.120 -0.003 0.000 0.248 18 V C 2.441 178.522 176.094 -0.021 0.000 1.055 18 V CA 2.178 64.452 62.300 -0.043 0.000 1.038 18 V CB -0.746 31.050 31.823 -0.045 0.000 0.651 18 V HN 0.550 nan 8.190 nan 0.000 0.450 19 K N -0.441 119.933 120.400 -0.042 0.000 2.097 19 K HA -0.133 4.185 4.320 -0.003 0.000 0.205 19 K C 2.211 178.799 176.600 -0.020 0.000 1.050 19 K CA 1.773 58.046 56.287 -0.023 0.000 0.938 19 K CB -0.431 32.051 32.500 -0.030 0.000 0.718 19 K HN 0.465 nan 8.250 nan 0.000 0.442 20 T N 2.036 116.573 114.554 -0.028 0.000 2.746 20 T HA -0.083 4.265 4.350 -0.003 0.000 0.267 20 T C 1.817 176.512 174.700 -0.008 0.000 1.039 20 T CA 0.989 63.077 62.100 -0.019 0.000 1.142 20 T CB -0.141 68.713 68.868 -0.022 0.000 0.866 20 T HN 0.117 nan 8.240 nan 0.000 0.444 21 L N 0.221 121.445 121.223 0.002 0.000 2.141 21 L HA -0.002 4.336 4.340 -0.003 0.000 0.209 21 L C 2.386 179.260 176.870 0.007 0.000 1.094 21 L CA 0.938 55.787 54.840 0.014 0.000 0.763 21 L CB -0.509 41.573 42.059 0.039 0.000 0.908 21 L HN 0.260 nan 8.230 nan 0.000 0.437 22 L N -0.529 120.697 121.223 0.005 0.000 2.095 22 L HA -0.147 4.191 4.340 -0.003 0.000 0.204 22 L C 2.582 179.445 176.870 -0.013 0.000 1.080 22 L CA 1.112 55.951 54.840 -0.002 0.000 0.759 22 L CB -0.309 41.755 42.059 0.009 0.000 0.914 22 L HN 0.174 nan 8.230 nan 0.000 0.439 23 K N 0.161 120.554 120.400 -0.011 0.000 2.147 23 K HA -0.158 4.160 4.320 -0.003 0.000 0.205 23 K C 1.444 178.034 176.600 -0.017 0.000 1.049 23 K CA 1.162 57.440 56.287 -0.014 0.000 0.936 23 K CB -0.030 32.462 32.500 -0.013 0.000 0.722 23 K HN 0.417 nan 8.250 nan 0.000 0.446 24 E N 0.475 120.666 120.200 -0.015 0.000 2.479 24 E HA 0.072 4.420 4.350 -0.003 0.000 0.193 24 E C -0.480 176.107 176.600 -0.021 0.000 1.049 24 E CA -0.200 56.190 56.400 -0.016 0.000 0.870 24 E CB 0.223 29.916 29.700 -0.011 0.000 0.944 24 E HN 0.129 nan 8.360 nan 0.000 0.492 25 R N 0.438 120.922 120.500 -0.027 0.000 3.322 25 R HA -0.203 4.135 4.340 -0.003 0.000 0.253 25 R C 0.552 176.832 176.300 -0.033 0.000 0.987 25 R CA 0.131 56.206 56.100 -0.042 0.000 0.666 25 R CB -1.906 28.360 30.300 -0.057 0.000 1.072 25 R HN 0.296 nan 8.270 nan 0.000 0.447 26 L N 0.187 121.403 121.223 -0.013 0.000 2.529 26 L HA 0.257 4.595 4.340 -0.003 0.000 0.223 26 L C 1.139 178.022 176.870 0.021 0.000 1.113 26 L CA 0.457 55.300 54.840 0.005 0.000 0.861 26 L CB 0.188 42.255 42.059 0.014 0.000 1.012 26 L HN 0.319 nan 8.230 nan 0.000 0.461 27 I N -4.799 115.776 120.570 0.008 0.000 2.894 27 I HA 0.746 4.914 4.170 -0.003 0.000 0.302 27 I C -0.338 175.757 176.117 -0.036 0.000 1.188 27 I CA -1.032 60.280 61.300 0.021 0.000 1.014 27 I CB 1.716 39.756 38.000 0.067 0.000 1.242 27 I HN -0.233 nan 8.210 nan 0.000 0.430 31 N N 0.451 119.256 118.700 0.175 0.000 2.443 31 N HA 0.696 5.434 4.740 -0.003 0.000 0.269 31 N C -1.427 174.197 175.510 0.191 0.000 0.985 31 N CA -0.204 52.947 53.050 0.169 0.000 0.921 31 N CB 1.387 39.962 38.487 0.147 0.000 1.195 31 N HN 0.472 nan 8.380 nan 0.000 0.492 32 L N 2.265 123.616 121.223 0.214 0.000 2.342 32 L HA 0.680 5.018 4.340 -0.003 0.000 0.271 32 L C 0.190 177.241 176.870 0.301 0.000 1.008 32 L CA -0.649 54.325 54.840 0.224 0.000 0.818 32 L CB 1.297 43.490 42.059 0.224 0.000 1.296 32 L HN 0.516 nan 8.230 nan 0.000 0.427 33 R N 1.134 121.762 120.500 0.213 0.000 2.663 33 R HA 0.474 4.812 4.340 -0.003 0.000 0.267 33 R C -1.250 175.124 176.300 0.122 0.000 1.038 33 R CA -0.694 55.572 56.100 0.277 0.000 0.886 33 R CB 1.050 31.491 30.300 0.235 0.000 1.249 33 R HN 0.636 nan 8.270 nan 0.000 0.463 34 E N 2.501 122.808 120.200 0.178 0.000 2.371 34 E HA 0.276 4.623 4.350 -0.003 0.000 0.257 34 E C -0.173 176.483 176.600 0.093 0.000 1.134 34 E CA -0.378 56.031 56.400 0.014 0.000 0.919 34 E CB 0.687 30.463 29.700 0.127 0.000 1.025 34 E HN 0.691 nan 8.360 nan 0.000 0.438 35 H N -0.778 118.325 119.070 0.055 0.000 3.014 35 H HA 0.477 5.030 4.556 -0.005 0.000 0.337 35 H C -1.271 174.090 175.328 0.055 0.000 1.320 35 H CA -1.210 54.885 56.048 0.078 0.000 1.128 35 H CB 1.155 30.979 29.762 0.103 0.000 1.862 35 H HN 0.299 nan 8.280 nan 0.000 0.536 36 R N 1.299 121.975 120.500 0.292 0.000 2.207 36 R HA 0.608 4.946 4.340 -0.003 0.000 0.334 36 R C -0.941 175.496 176.300 0.228 0.000 1.013 36 R CA -0.126 56.068 56.100 0.156 0.000 0.858 36 R CB 0.959 31.366 30.300 0.178 0.000 1.094 36 R HN 0.723 nan 8.270 nan 0.000 0.457 37 A N 4.511 127.385 122.820 0.091 0.000 2.305 37 A HA 0.660 4.978 4.320 -0.003 0.000 0.322 37 A C -1.253 176.248 177.584 -0.139 0.000 1.187 37 A CA -0.440 51.695 52.037 0.164 0.000 0.825 37 A CB 0.438 19.603 19.000 0.275 0.000 1.164 37 A HN 0.634 nan 8.150 nan 0.000 0.498 38 F N 2.198 122.262 119.950 0.192 0.000 2.507 38 F HA 0.612 5.136 4.527 -0.005 0.000 0.328 38 F C -0.343 175.530 175.800 0.122 0.000 1.136 38 F CA -0.262 57.767 58.000 0.048 0.000 0.930 38 F CB 1.716 40.695 39.000 -0.036 0.000 1.166 38 F HN 0.654 nan 8.300 nan 0.000 0.436 39 Y N -0.652 119.664 120.300 0.026 0.000 2.656 39 Y HA 0.592 5.139 4.550 -0.004 0.000 0.334 39 Y C -1.641 174.275 175.900 0.027 0.000 1.179 39 Y CA -2.673 55.446 58.100 0.032 0.000 1.050 39 Y CB 0.627 39.129 38.460 0.069 0.000 1.308 39 Y HN 0.509 nan 8.280 nan 0.000 0.456 40 W N 2.552 123.996 121.300 0.240 0.000 2.272 40 W HA 0.395 5.054 4.660 -0.002 0.000 0.318 40 W C -0.734 176.001 176.519 0.361 0.000 1.255 40 W CA -0.138 57.311 57.345 0.173 0.000 1.200 40 W CB 0.995 30.532 29.460 0.130 0.000 1.170 40 W HN 0.615 nan 8.180 nan 0.000 0.549 41 W N 5.408 126.903 121.300 0.325 0.000 2.916 41 W HA 0.165 4.824 4.660 -0.001 0.000 0.317 41 W C -0.699 175.916 176.519 0.159 0.000 1.047 41 W CA -0.776 56.699 57.345 0.216 0.000 1.234 41 W CB 0.848 30.418 29.460 0.185 0.000 1.143 41 W HN 0.624 nan 8.180 nan 0.000 0.372 42 E N 2.984 122.959 120.200 -0.374 0.000 2.246 42 E HA -0.192 4.155 4.350 -0.003 0.000 0.211 42 E C 0.993 177.567 176.600 -0.043 0.000 1.278 42 E CA 1.206 57.431 56.400 -0.292 0.000 0.694 42 E CB -1.223 28.258 29.700 -0.366 0.000 1.166 42 E HN 0.981 nan 8.360 nan 0.000 0.370 43 G N 0.322 109.136 108.800 0.024 0.000 2.155 43 G HA2 -0.384 3.574 3.960 -0.003 0.000 0.257 43 G HA3 -0.384 3.574 3.960 -0.003 0.000 0.257 43 G C 0.113 175.210 174.900 0.330 0.000 0.983 43 G CA 0.912 46.073 45.100 0.102 0.000 0.676 43 G HN 0.380 nan 8.290 nan 0.000 0.528 44 K N -0.300 120.346 120.400 0.410 0.000 2.464 44 K HA 0.643 4.961 4.320 -0.003 0.000 0.253 44 K C -0.397 176.246 176.600 0.071 0.000 0.933 44 K CA -1.205 55.241 56.287 0.265 0.000 0.801 44 K CB 1.198 33.775 32.500 0.129 0.000 1.271 44 K HN 0.051 nan 8.250 nan 0.000 0.430 45 I N 4.523 124.915 120.570 -0.296 0.000 2.294 45 I HA 0.086 4.254 4.170 -0.003 0.000 0.295 45 I C 0.289 176.190 176.117 -0.360 0.000 1.098 45 I CA -0.311 60.647 61.300 -0.569 0.000 1.277 45 I CB 0.612 38.182 38.000 -0.717 0.000 1.434 45 I HN 0.411 nan 8.210 nan 0.000 0.498 46 E N 6.113 126.014 120.200 -0.498 0.000 2.349 46 E HA 0.256 4.604 4.350 -0.003 0.000 0.262 46 E C -0.429 175.849 176.600 -0.537 0.000 1.088 46 E CA -0.177 55.896 56.400 -0.545 0.000 0.899 46 E CB 1.642 30.847 29.700 -0.825 0.000 1.044 46 E HN 0.503 nan 8.360 nan 0.000 0.420 47 E N 1.322 121.297 120.200 -0.374 0.000 2.256 47 E HA 0.341 4.689 4.350 -0.003 0.000 0.268 47 E C -1.637 174.798 176.600 -0.275 0.000 0.877 47 E CA -0.480 55.648 56.400 -0.452 0.000 0.757 47 E CB 1.371 30.831 29.700 -0.401 0.000 1.183 47 E HN 0.265 nan 8.360 nan 0.000 0.418 48 D N 2.713 122.969 120.400 -0.239 0.000 2.745 48 D HA 0.169 4.807 4.640 -0.003 0.000 0.221 48 D C -1.509 174.738 176.300 -0.089 0.000 1.237 48 D CA -0.540 53.403 54.000 -0.096 0.000 0.781 48 D CB 1.344 42.160 40.800 0.027 0.000 1.575 48 D HN 0.274 nan 8.370 nan 0.000 0.482 49 K N 1.965 122.316 120.400 -0.082 0.000 2.298 49 K HA 0.420 4.738 4.320 -0.003 0.000 0.280 49 K C 0.023 176.525 176.600 -0.164 0.000 1.032 49 K CA -0.180 56.045 56.287 -0.103 0.000 0.958 49 K CB 1.184 33.649 32.500 -0.058 0.000 0.978 49 K HN 0.361 nan 8.250 nan 0.000 0.472 50 E N 0.732 120.718 120.200 -0.358 0.000 2.445 50 E HA 0.364 4.712 4.350 -0.003 0.000 0.273 50 E C -1.296 174.906 176.600 -0.663 0.000 0.961 50 E CA -1.023 55.097 56.400 -0.466 0.000 0.807 50 E CB 2.285 31.713 29.700 -0.453 0.000 1.362 50 E HN 0.107 nan 8.360 nan 0.000 0.453 51 V N 1.262 120.850 119.914 -0.542 0.000 2.334 51 V HA 0.427 4.545 4.120 -0.003 0.000 0.281 51 V C 0.161 176.127 176.094 -0.213 0.000 1.016 51 V CA -0.577 61.367 62.300 -0.593 0.000 0.832 51 V CB 1.237 32.489 31.823 -0.953 0.000 0.999 51 V HN 0.721 nan 8.190 nan 0.000 0.439 52 G N 3.607 112.410 108.800 0.005 0.000 2.372 52 G HA2 0.633 4.591 3.960 -0.003 0.000 0.283 52 G HA3 0.633 4.591 3.960 -0.003 0.000 0.283 52 G C -0.286 174.730 174.900 0.195 0.000 1.177 52 G CA -0.051 45.200 45.100 0.253 0.000 0.842 52 G HN 1.065 nan 8.290 nan 0.000 0.503 53 A N 2.400 125.310 122.820 0.149 0.000 2.343 53 A HA 0.714 5.032 4.320 -0.003 0.000 0.308 53 A C -0.390 177.368 177.584 0.289 0.000 1.092 53 A CA -0.609 51.562 52.037 0.224 0.000 0.751 53 A CB 0.943 20.124 19.000 0.302 0.000 1.203 53 A HN 0.651 nan 8.150 nan 0.000 0.452 54 I N 3.573 124.313 120.570 0.283 0.000 2.330 54 I HA 0.342 4.510 4.170 -0.003 0.000 0.289 54 I C -0.702 175.541 176.117 0.210 0.000 1.001 54 I CA -0.241 61.218 61.300 0.266 0.000 1.193 54 I CB 1.222 39.344 38.000 0.203 0.000 1.345 54 I HN 0.497 nan 8.210 nan 0.000 0.461 55 L N 6.241 127.585 121.223 0.201 0.000 2.334 55 L HA 0.583 4.921 4.340 -0.003 0.000 0.276 55 L C -0.618 176.355 176.870 0.171 0.000 1.014 55 L CA -0.996 53.953 54.840 0.182 0.000 0.815 55 L CB 1.561 43.729 42.059 0.182 0.000 1.268 55 L HN 0.428 nan 8.230 nan 0.000 0.428 56 K N 0.992 121.497 120.400 0.175 0.000 2.376 56 K HA 0.728 5.046 4.320 -0.003 0.000 0.257 56 K C -0.511 176.173 176.600 0.140 0.000 0.939 56 K CA -0.341 56.055 56.287 0.182 0.000 0.809 56 K CB 2.255 34.919 32.500 0.274 0.000 1.121 56 K HN 0.596 nan 8.250 nan 0.000 0.425 57 T N 0.582 115.210 114.554 0.123 0.000 2.645 57 T HA 0.458 4.806 4.350 -0.003 0.000 0.300 57 T C -1.159 173.591 174.700 0.083 0.000 1.210 57 T CA -0.840 61.312 62.100 0.085 0.000 1.034 57 T CB 0.794 69.721 68.868 0.098 0.000 1.537 57 T HN 0.504 nan 8.240 nan 0.000 0.492 58 R N 0.891 121.430 120.500 0.066 0.000 2.532 58 R HA 0.414 4.752 4.340 -0.003 0.000 0.272 58 R C 1.120 177.475 176.300 0.091 0.000 1.032 58 R CA -0.481 55.657 56.100 0.063 0.000 1.089 58 R CB 0.585 30.909 30.300 0.039 0.000 1.098 58 R HN 0.710 nan 8.270 nan 0.000 0.526 59 E N 1.170 121.415 120.200 0.075 0.000 2.077 59 E HA -0.206 4.142 4.350 -0.003 0.000 0.193 59 E C 1.153 177.833 176.600 0.134 0.000 0.989 59 E CA 1.533 57.985 56.400 0.086 0.000 0.800 59 E CB 0.038 29.765 29.700 0.046 0.000 0.746 59 E HN 0.643 nan 8.360 nan 0.000 0.452 60 D N 0.727 121.186 120.400 0.098 0.000 2.378 60 D HA -0.154 4.484 4.640 -0.003 0.000 0.222 60 D C 1.598 177.960 176.300 0.103 0.000 0.980 60 D CA 0.640 54.697 54.000 0.095 0.000 0.907 60 D CB 0.006 40.840 40.800 0.057 0.000 0.899 60 D HN 0.266 nan 8.370 nan 0.000 0.527 61 L N -0.554 120.742 121.223 0.121 0.000 2.607 61 L HA 0.150 4.488 4.340 -0.003 0.000 0.228 61 L C 2.198 179.161 176.870 0.154 0.000 1.123 61 L CA -0.455 54.446 54.840 0.102 0.000 0.890 61 L CB -0.223 41.883 42.059 0.077 0.000 1.103 61 L HN 0.165 nan 8.230 nan 0.000 0.468 62 W N 2.036 123.346 121.300 0.016 0.000 2.301 62 W HA -0.271 4.387 4.660 -0.005 0.000 0.325 62 W C 1.904 178.434 176.519 0.019 0.000 1.250 62 W CA 1.649 59.007 57.345 0.021 0.000 1.261 62 W CB 0.128 29.601 29.460 0.022 0.000 1.157 62 W HN 0.170 nan 8.180 nan 0.000 0.473 63 E N 0.360 120.371 120.200 -0.314 0.000 2.085 63 E HA -0.284 4.064 4.350 -0.003 0.000 0.194 63 E C 1.876 178.284 176.600 -0.320 0.000 0.994 63 E CA 1.913 58.038 56.400 -0.459 0.000 0.801 63 E CB -0.849 28.736 29.700 -0.191 0.000 0.743 63 E HN 0.586 nan 8.360 nan 0.000 0.453 64 E N 0.455 120.557 120.200 -0.162 0.000 2.106 64 E HA -0.172 4.176 4.350 -0.003 0.000 0.192 64 E C 2.173 178.701 176.600 -0.120 0.000 0.984 64 E CA 0.547 56.881 56.400 -0.110 0.000 0.806 64 E CB -0.013 29.657 29.700 -0.050 0.000 0.750 64 E HN 0.074 nan 8.360 nan 0.000 0.458 65 L N 1.704 122.859 121.223 -0.115 0.000 2.027 65 L HA -0.156 4.182 4.340 -0.003 0.000 0.206 65 L C 2.343 179.118 176.870 -0.158 0.000 1.074 65 L CA 2.073 56.871 54.840 -0.071 0.000 0.745 65 L CB -0.600 41.487 42.059 0.046 0.000 0.898 65 L HN -0.002 nan 8.230 nan 0.000 0.433 66 K N -0.777 119.380 120.400 -0.405 0.000 2.032 66 K HA -0.215 4.103 4.320 -0.003 0.000 0.209 66 K C 1.924 178.375 176.600 -0.249 0.000 1.048 66 K CA 1.748 57.759 56.287 -0.460 0.000 0.927 66 K CB -0.117 31.820 32.500 -0.938 0.000 0.712 66 K HN 0.356 nan 8.250 nan 0.000 0.441 67 E N 0.516 120.575 120.200 -0.234 0.000 2.110 67 E HA -0.203 4.145 4.350 -0.003 0.000 0.193 67 E C 2.108 178.661 176.600 -0.079 0.000 0.988 67 E CA 0.993 57.311 56.400 -0.137 0.000 0.804 67 E CB -0.206 29.421 29.700 -0.122 0.000 0.745 67 E HN 0.204 nan 8.360 nan 0.000 0.458 68 R N 1.104 121.562 120.500 -0.070 0.000 2.075 68 R HA 0.011 4.349 4.340 -0.003 0.000 0.232 68 R C 2.300 178.601 176.300 0.001 0.000 1.126 68 R CA 0.902 56.985 56.100 -0.029 0.000 0.963 68 R CB -0.649 29.639 30.300 -0.021 0.000 0.858 68 R HN 0.175 nan 8.270 nan 0.000 0.435 69 I N 0.483 121.057 120.570 0.006 0.000 2.226 69 I HA -0.271 3.897 4.170 -0.003 0.000 0.245 69 I C 1.885 178.050 176.117 0.080 0.000 1.100 69 I CA 1.448 62.788 61.300 0.067 0.000 1.374 69 I CB -0.248 37.801 38.000 0.082 0.000 1.057 69 I HN 0.166 nan 8.210 nan 0.000 0.413 70 K N 0.732 121.143 120.400 0.019 0.000 2.209 70 K HA -0.182 4.136 4.320 -0.003 0.000 0.204 70 K C 1.827 178.449 176.600 0.038 0.000 1.048 70 K CA 1.276 57.573 56.287 0.017 0.000 0.940 70 K CB -0.101 32.383 32.500 -0.025 0.000 0.729 70 K HN 0.459 nan 8.250 nan 0.000 0.451 71 E N 0.461 120.677 120.200 0.027 0.000 2.170 71 E HA -0.057 4.291 4.350 -0.003 0.000 0.191 71 E C 1.852 178.477 176.600 0.041 0.000 0.981 71 E CA 0.668 57.084 56.400 0.025 0.000 0.830 71 E CB 0.116 29.821 29.700 0.008 0.000 0.775 71 E HN 0.242 nan 8.360 nan 0.000 0.470 72 L N 0.208 121.464 121.223 0.055 0.000 2.354 72 L HA 0.063 4.401 4.340 -0.003 0.000 0.212 72 L C 1.313 178.229 176.870 0.075 0.000 1.091 72 L CA 0.001 54.870 54.840 0.049 0.000 0.828 72 L CB -0.097 41.982 42.059 0.034 0.000 0.973 72 L HN 0.171 nan 8.230 nan 0.000 0.461 73 H N 2.939 122.037 119.070 0.047 0.000 3.004 73 H HA 0.011 4.565 4.556 -0.003 0.000 0.316 73 H C -1.367 173.970 175.328 0.016 0.000 1.014 73 H CA -1.161 54.916 56.048 0.047 0.000 1.454 73 H CB 1.409 31.159 29.762 -0.019 0.000 1.472 73 H HN -0.006 nan 8.280 nan 0.000 0.571 74 P HA -0.149 nan 4.420 nan 0.000 0.218 74 P C 0.022 177.439 177.300 0.196 0.000 1.149 74 P CA 0.930 64.081 63.100 0.085 0.000 0.817 74 P CB 0.208 31.868 31.700 -0.068 0.000 0.785 75 Y N 1.380 121.845 120.300 0.274 0.000 2.411 75 Y HA 0.029 4.577 4.550 -0.003 0.000 0.333 75 Y C 1.849 177.718 175.900 -0.052 0.000 1.186 75 Y CA -0.774 57.320 58.100 -0.010 0.000 1.381 75 Y CB -0.092 38.238 38.460 -0.217 0.000 1.273 75 Y HN -0.114 nan 8.280 nan 0.000 0.546 76 D N 1.370 121.839 120.400 0.114 0.000 2.144 76 D HA -0.055 4.583 4.640 -0.003 0.000 0.200 76 D C 0.105 176.425 176.300 0.033 0.000 0.978 76 D CA 1.324 55.369 54.000 0.076 0.000 0.833 76 D CB 0.268 41.130 40.800 0.103 0.000 0.961 76 D HN 0.196 nan 8.370 nan 0.000 0.470 77 V N 3.641 123.545 119.914 -0.016 0.000 2.271 77 V HA 0.201 4.319 4.120 -0.003 0.000 0.259 77 V C -2.109 173.882 176.094 -0.171 0.000 1.030 77 V CA -1.122 61.153 62.300 -0.041 0.000 0.957 77 V CB 1.024 32.893 31.823 0.077 0.000 1.186 77 V HN 0.023 nan 8.190 nan 0.000 0.471 78 P HA 0.489 nan 4.420 nan 0.000 0.276 78 P C -0.449 176.677 177.300 -0.291 0.000 1.244 78 P CA -0.227 62.609 63.100 -0.441 0.000 0.801 78 P CB 1.803 32.866 31.700 -1.062 0.000 1.006 79 A N 2.412 125.064 122.820 -0.279 0.000 2.289 79 A HA 0.549 4.867 4.320 -0.003 0.000 0.298 79 A C 0.148 177.660 177.584 -0.120 0.000 1.208 79 A CA -0.644 51.299 52.037 -0.156 0.000 0.845 79 A CB -0.354 18.556 19.000 -0.149 0.000 1.125 79 A HN 0.493 nan 8.150 nan 0.000 0.517 80 I N 4.401 124.972 120.570 0.002 0.000 2.698 80 I HA 0.241 4.409 4.170 -0.003 0.000 0.276 80 I C -0.928 175.338 176.117 0.250 0.000 1.166 80 I CA 0.113 61.485 61.300 0.120 0.000 1.101 80 I CB 0.646 38.716 38.000 0.117 0.000 1.305 80 I HN 0.489 nan 8.210 nan 0.000 0.526 81 I N 4.666 125.345 120.570 0.182 0.000 2.315 81 I HA 0.356 4.524 4.170 -0.003 0.000 0.291 81 I C 0.455 176.591 176.117 0.031 0.000 1.006 81 I CA -0.383 60.997 61.300 0.134 0.000 1.265 81 I CB 1.150 39.237 38.000 0.145 0.000 1.387 81 I HN 0.504 nan 8.210 nan 0.000 0.475 82 R N 7.776 128.156 120.500 -0.201 0.000 2.312 82 R HA 0.671 5.009 4.340 -0.003 0.000 0.311 82 R C -1.336 174.788 176.300 -0.294 0.000 1.004 82 R CA -0.398 55.403 56.100 -0.499 0.000 0.902 82 R CB 0.906 30.386 30.300 -1.368 0.000 1.073 82 R HN 0.639 nan 8.270 nan 0.000 0.457 83 I N 4.160 124.606 120.570 -0.206 0.000 2.468 83 I HA 0.186 4.354 4.170 -0.003 0.000 0.284 83 I C -0.856 175.187 176.117 -0.124 0.000 1.038 83 I CA -1.052 60.168 61.300 -0.135 0.000 1.083 83 I CB 1.999 39.952 38.000 -0.078 0.000 1.223 83 I HN 0.595 nan 8.210 nan 0.000 0.443 84 D N 5.022 125.347 120.400 -0.125 0.000 2.399 84 D HA 0.169 4.807 4.640 -0.003 0.000 0.241 84 D C -0.179 176.090 176.300 -0.052 0.000 1.133 84 D CA 0.079 54.024 54.000 -0.091 0.000 0.890 84 D CB 1.545 42.294 40.800 -0.085 0.000 1.201 84 D HN 0.028 nan 8.370 nan 0.000 0.432 85 V N 3.139 123.036 119.914 -0.028 0.000 2.383 85 V HA 0.034 4.152 4.120 -0.003 0.000 0.275 85 V C 1.075 177.164 176.094 -0.010 0.000 1.036 85 V CA -0.344 61.948 62.300 -0.013 0.000 0.889 85 V CB 1.386 33.215 31.823 0.009 0.000 0.985 85 V HN 0.482 nan 8.190 nan 0.000 0.459 86 D N 2.667 123.058 120.400 -0.015 0.000 2.219 86 D HA -0.025 4.613 4.640 -0.003 0.000 0.205 86 D C 0.371 176.670 176.300 -0.001 0.000 0.970 86 D CA 1.326 55.319 54.000 -0.011 0.000 0.851 86 D CB 0.508 41.299 40.800 -0.015 0.000 0.943 86 D HN 0.657 nan 8.370 nan 0.000 0.488 87 D N -1.261 119.139 120.400 0.001 0.000 2.742 87 D HA 0.293 4.931 4.640 -0.003 0.000 0.262 87 D C -1.839 174.467 176.300 0.010 0.000 1.240 87 D CA -0.573 53.433 54.000 0.010 0.000 0.752 87 D CB 1.911 42.714 40.800 0.005 0.000 1.290 87 D HN -0.173 nan 8.370 nan 0.000 0.420 88 V N 1.468 121.397 119.914 0.026 0.000 3.225 88 V HA 0.493 4.611 4.120 -0.003 0.000 0.293 88 V C -1.422 174.703 176.094 0.051 0.000 1.405 88 V CA -0.846 61.470 62.300 0.026 0.000 1.038 88 V CB 2.115 33.976 31.823 0.064 0.000 1.123 88 V HN 0.751 nan 8.190 nan 0.000 0.447 89 N N 3.339 122.067 118.700 0.047 0.000 2.458 89 N HA 0.056 4.794 4.740 -0.003 0.000 0.258 89 N C 0.601 176.183 175.510 0.120 0.000 1.219 89 N CA 0.322 53.413 53.050 0.068 0.000 0.902 89 N CB 1.060 39.580 38.487 0.054 0.000 1.076 89 N HN 0.825 nan 8.380 nan 0.000 0.455 90 E N 1.110 121.366 120.200 0.092 0.000 2.097 90 E HA -0.235 4.113 4.350 -0.003 0.000 0.196 90 E C 0.376 177.049 176.600 0.122 0.000 1.000 90 E CA 1.678 58.137 56.400 0.097 0.000 0.804 90 E CB 0.015 29.754 29.700 0.066 0.000 0.740 90 E HN 0.633 nan 8.360 nan 0.000 0.454 91 D N -0.427 120.044 120.400 0.118 0.000 2.123 91 D HA -0.180 4.458 4.640 -0.003 0.000 0.196 91 D C 1.613 178.023 176.300 0.183 0.000 0.992 91 D CA 0.927 54.999 54.000 0.121 0.000 0.833 91 D CB -0.233 40.619 40.800 0.086 0.000 0.954 91 D HN 0.208 nan 8.370 nan 0.000 0.455 92 Y N 0.514 120.871 120.300 0.096 0.000 2.242 92 Y HA -0.095 4.452 4.550 -0.005 0.000 0.291 92 Y C 1.966 178.026 175.900 0.267 0.000 1.137 92 Y CA 0.789 58.989 58.100 0.166 0.000 1.181 92 Y CB -0.258 38.258 38.460 0.094 0.000 0.989 92 Y HN -0.029 nan 8.280 nan 0.000 0.527 93 L N 1.012 122.435 121.223 0.334 0.000 2.046 93 L HA -0.179 4.159 4.340 -0.003 0.000 0.208 93 L C 2.102 179.032 176.870 0.099 0.000 1.077 93 L CA 1.893 56.862 54.840 0.217 0.000 0.747 93 L CB -0.760 41.404 42.059 0.175 0.000 0.896 93 L HN 0.105 nan 8.230 nan 0.000 0.432 94 K N -1.457 119.006 120.400 0.105 0.000 2.063 94 K HA -0.259 4.059 4.320 -0.003 0.000 0.208 94 K C 1.941 178.570 176.600 0.049 0.000 1.048 94 K CA 1.949 58.276 56.287 0.066 0.000 0.928 94 K CB -0.621 31.926 32.500 0.078 0.000 0.713 94 K HN 0.524 nan 8.250 nan 0.000 0.442 95 W N 2.061 123.289 121.300 -0.121 0.000 2.355 95 W HA -0.190 4.468 4.660 -0.003 0.000 0.309 95 W C 1.811 178.208 176.519 -0.203 0.000 1.206 95 W CA 1.195 58.436 57.345 -0.173 0.000 1.284 95 W CB -0.455 28.851 29.460 -0.256 0.000 1.145 95 W HN 0.024 nan 8.180 nan 0.000 0.502 96 L N 0.515 121.523 121.223 -0.360 0.000 2.083 96 L HA -0.190 4.148 4.340 -0.003 0.000 0.209 96 L C 2.321 178.983 176.870 -0.347 0.000 1.083 96 L CA 1.935 56.462 54.840 -0.522 0.000 0.752 96 L CB -0.505 41.443 42.059 -0.186 0.000 0.899 96 L HN 0.089 nan 8.230 nan 0.000 0.433 97 I N -0.139 120.318 120.570 -0.189 0.000 2.252 97 I HA -0.281 3.887 4.170 -0.003 0.000 0.245 97 I C 2.493 178.514 176.117 -0.160 0.000 1.102 97 I CA 1.573 62.799 61.300 -0.124 0.000 1.385 97 I CB -0.321 37.648 38.000 -0.052 0.000 1.064 97 I HN 0.380 nan 8.210 nan 0.000 0.414 98 E N 1.122 121.208 120.200 -0.190 0.000 2.153 98 E HA -0.226 4.122 4.350 -0.003 0.000 0.194 98 E C 1.940 178.393 176.600 -0.244 0.000 0.988 98 E CA 1.144 57.438 56.400 -0.175 0.000 0.811 98 E CB 0.139 29.759 29.700 -0.133 0.000 0.746 98 E HN 0.305 nan 8.360 nan 0.000 0.466 99 E N 0.357 120.304 120.200 -0.422 0.000 2.358 99 E HA -0.021 4.327 4.350 -0.003 0.000 0.195 99 E C 0.513 176.948 176.600 -0.276 0.000 1.010 99 E CA 0.930 57.071 56.400 -0.432 0.000 0.856 99 E CB 0.139 29.363 29.700 -0.793 0.000 0.795 99 E HN 0.372 nan 8.360 nan 0.000 0.504 100 T N -0.100 114.319 114.554 -0.226 0.000 2.934 100 T HA 0.354 4.702 4.350 -0.003 0.000 0.283 100 T C 0.322 174.967 174.700 -0.091 0.000 1.005 100 T CA -1.086 60.932 62.100 -0.136 0.000 1.041 100 T CB 1.768 70.572 68.868 -0.107 0.000 1.042 100 T HN -0.027 nan 8.240 nan 0.000 0.505 101 K N 1.343 121.706 120.400 -0.061 0.000 2.494 101 K HA 0.095 4.413 4.320 -0.003 0.000 0.273 101 K C -0.016 176.562 176.600 -0.036 0.000 0.970 101 K CA -0.435 55.826 56.287 -0.043 0.000 0.963 101 K CB 0.323 32.805 32.500 -0.030 0.000 0.913 101 K HN 0.341 nan 8.250 nan 0.000 0.502 102 K N 0.000 120.382 120.400 -0.031 0.000 2.780 102 K HA 0.000 4.318 4.320 -0.003 0.000 0.191 102 K CA 0.000 56.273 56.287 -0.024 0.000 0.838 102 K CB 0.000 32.487 32.500 -0.022 0.000 1.064 102 K HN 0.000 nan 8.250 nan 0.000 0.543