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 2i5s_1_X DATA FIRST_RESID 2 DATA SEQUENCE DWLTFQKKHI TNTRDVDcDN IMSTNLFHcK DKNTFIYSRP EPVKAIcKGI DATA SEQUENCE IASKNVLTTS EFYLSDcNVT SRPcKYKLKK STNKFcVTcE NQAPVHFVGV DATA SEQUENCE GSc 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 0.000 176.490 176.300 0.316 0.000 2.045 2 D CA 0.000 54.127 54.000 0.212 0.000 0.868 2 D CB 0.000 40.887 40.800 0.145 0.000 0.688 3 W N 0.469 121.825 121.300 0.094 0.000 2.418 3 W HA -0.091 4.570 4.660 0.001 0.000 0.292 3 W C 1.185 177.797 176.519 0.155 0.000 1.213 3 W CA 0.458 57.869 57.345 0.111 0.000 1.283 3 W CB -0.003 29.479 29.460 0.036 0.000 1.119 3 W HN 0.401 nan 8.180 nan 0.000 0.542 4 L N 1.679 122.899 121.223 -0.004 0.000 2.042 4 L HA -0.214 4.126 4.340 0.000 0.000 0.210 4 L C 2.370 179.166 176.870 -0.124 0.000 1.076 4 L CA 2.845 57.591 54.840 -0.156 0.000 0.749 4 L CB -1.086 40.945 42.059 -0.048 0.000 0.893 4 L HN -0.182 nan 8.230 nan 0.000 0.432 5 T N -1.047 113.502 114.554 -0.009 0.000 2.896 5 T HA -0.141 4.210 4.350 0.000 0.000 0.263 5 T C 1.600 176.304 174.700 0.006 0.000 1.050 5 T CA 1.240 63.326 62.100 -0.023 0.000 1.140 5 T CB -0.498 68.374 68.868 0.006 0.000 0.877 5 T HN 0.350 nan 8.240 nan 0.000 0.457 6 F N 2.310 122.265 119.950 0.009 0.000 2.095 6 F HA -0.189 4.340 4.527 0.004 0.000 0.298 6 F C 2.422 178.207 175.800 -0.024 0.000 1.104 6 F CA 1.483 59.561 58.000 0.130 0.000 1.232 6 F CB -0.435 38.753 39.000 0.313 0.000 0.987 6 F HN 0.129 nan 8.300 nan 0.000 0.475 7 Q N 0.188 119.955 119.800 -0.055 0.000 2.096 7 Q HA -0.242 4.098 4.340 0.000 0.000 0.204 7 Q C 2.158 178.060 176.000 -0.162 0.000 0.982 7 Q CA 2.158 57.832 55.803 -0.216 0.000 0.850 7 Q CB -0.279 28.171 28.738 -0.480 0.000 0.901 7 Q HN 0.457 nan 8.270 nan 0.000 0.422 8 K N 0.565 120.863 120.400 -0.170 0.000 2.097 8 K HA -0.098 4.223 4.320 0.000 0.000 0.205 8 K C 1.930 178.442 176.600 -0.146 0.000 1.050 8 K CA 0.989 57.192 56.287 -0.140 0.000 0.938 8 K CB 0.046 32.451 32.500 -0.159 0.000 0.718 8 K HN 0.089 nan 8.250 nan 0.000 0.442 9 K N -0.485 119.733 120.400 -0.303 0.000 2.186 9 K HA -0.001 4.319 4.320 0.000 0.000 0.202 9 K C 1.256 177.372 176.600 -0.807 0.000 1.052 9 K CA 0.776 56.775 56.287 -0.479 0.000 0.965 9 K CB 0.275 32.324 32.500 -0.752 0.000 0.746 9 K HN 0.248 nan 8.250 nan 0.000 0.457 10 H N -1.098 117.685 119.070 -0.477 0.000 3.233 10 H HA 0.297 4.853 4.556 0.000 0.000 0.263 10 H C -0.128 175.032 175.328 -0.279 0.000 1.168 10 H CA -0.050 55.601 56.048 -0.661 0.000 1.159 10 H CB 1.057 30.110 29.762 -1.181 0.000 1.593 10 H HN -0.021 nan 8.280 nan 0.000 0.580 11 I N 1.326 121.904 120.570 0.014 0.000 2.406 11 I HA 0.216 4.386 4.170 0.000 0.000 0.290 11 I C 0.022 176.238 176.117 0.165 0.000 0.999 11 I CA -0.375 61.000 61.300 0.126 0.000 1.124 11 I CB 2.453 40.533 38.000 0.133 0.000 1.289 11 I HN -0.124 nan 8.210 nan 0.000 0.441 12 T N 3.339 118.013 114.554 0.200 0.000 2.893 12 T HA 0.282 4.632 4.350 0.000 0.000 0.291 12 T C 0.392 175.218 174.700 0.210 0.000 1.028 12 T CA -0.687 61.513 62.100 0.166 0.000 0.995 12 T CB 0.986 69.914 68.868 0.101 0.000 1.051 12 T HN 0.730 nan 8.240 nan 0.000 0.470 13 N N 1.945 120.741 118.700 0.160 0.000 2.230 13 N HA 0.150 4.890 4.740 0.000 0.000 0.202 13 N C -0.044 175.660 175.510 0.323 0.000 1.119 13 N CA -0.317 52.860 53.050 0.211 0.000 0.851 13 N CB 0.647 39.197 38.487 0.105 0.000 0.990 13 N HN 0.453 nan 8.380 nan 0.000 0.497 14 T N -0.684 113.994 114.554 0.206 0.000 2.912 14 T HA 0.356 4.706 4.350 0.000 0.000 0.299 14 T C 0.514 175.101 174.700 -0.188 0.000 1.052 14 T CA -0.710 61.378 62.100 -0.020 0.000 0.996 14 T CB 1.371 70.189 68.868 -0.084 0.000 1.070 14 T HN 0.014 nan 8.240 nan 0.000 0.465 15 R N 1.617 121.811 120.500 -0.511 0.000 2.148 15 R HA 0.019 4.359 4.340 0.000 0.000 0.227 15 R C -0.133 176.006 176.300 -0.268 0.000 1.103 15 R CA 0.783 56.630 56.100 -0.421 0.000 0.983 15 R CB 0.076 30.035 30.300 -0.569 0.000 0.874 15 R HN 0.601 nan 8.270 nan 0.000 0.451 16 D N 1.780 122.031 120.400 -0.248 0.000 2.713 16 D HA 0.076 4.717 4.640 0.000 0.000 0.229 16 D C -0.365 175.805 176.300 -0.216 0.000 1.136 16 D CA 0.063 53.944 54.000 -0.199 0.000 1.010 16 D CB 0.447 41.149 40.800 -0.163 0.000 1.084 16 D HN -0.152 nan 8.370 nan 0.000 0.495 17 V N 1.342 121.086 119.914 -0.283 0.000 2.673 17 V HA -0.107 4.014 4.120 0.000 0.000 0.303 17 V C 1.039 176.939 176.094 -0.324 0.000 1.046 17 V CA -0.009 62.042 62.300 -0.415 0.000 1.126 17 V CB 0.941 32.317 31.823 -0.746 0.000 0.934 17 V HN 0.248 nan 8.190 nan 0.000 0.487 18 D N 3.554 123.780 120.400 -0.290 0.000 2.551 18 D HA 0.128 4.769 4.640 0.000 0.000 0.223 18 D C 1.027 177.196 176.300 -0.218 0.000 1.144 18 D CA -0.067 53.815 54.000 -0.197 0.000 1.025 18 D CB 0.052 40.766 40.800 -0.143 0.000 1.085 18 D HN 0.609 nan 8.370 nan 0.000 0.506 19 c N 1.565 120.024 118.600 -0.235 0.000 2.388 19 c HA -0.175 4.395 4.570 0.000 0.000 0.277 19 c C 2.080 176.043 174.090 -0.211 0.000 1.210 19 c CA 0.590 56.738 56.329 -0.302 0.000 1.743 19 c CB -0.439 41.923 42.510 -0.247 0.000 2.047 19 c HN 0.581 nan 8.230 nan 0.000 0.458 20 D N 0.419 120.809 120.400 -0.016 0.000 2.182 20 D HA -0.118 4.522 4.640 0.000 0.000 0.201 20 D C 2.005 178.327 176.300 0.037 0.000 0.986 20 D CA 0.992 55.050 54.000 0.097 0.000 0.847 20 D CB -0.607 40.250 40.800 0.094 0.000 0.942 20 D HN 0.543 nan 8.370 nan 0.000 0.467 21 N N 0.688 119.375 118.700 -0.020 0.000 2.124 21 N HA -0.069 4.671 4.740 0.000 0.000 0.188 21 N C 1.965 177.466 175.510 -0.016 0.000 1.045 21 N CA 0.434 53.474 53.050 -0.017 0.000 0.846 21 N CB -0.278 38.186 38.487 -0.038 0.000 1.020 21 N HN 0.202 nan 8.380 nan 0.000 0.432 22 I N 0.818 121.352 120.570 -0.059 0.000 2.286 22 I HA -0.193 3.977 4.170 0.000 0.000 0.248 22 I C 1.919 178.099 176.117 0.105 0.000 1.115 22 I CA 0.936 62.242 61.300 0.009 0.000 1.392 22 I CB 0.020 37.996 38.000 -0.041 0.000 1.065 22 I HN 0.137 nan 8.210 nan 0.000 0.418 23 M N 0.115 119.668 119.600 -0.079 0.000 2.374 23 M HA -0.092 4.388 4.480 0.000 0.000 0.264 23 M C 2.427 178.801 176.300 0.122 0.000 1.067 23 M CA 1.496 56.724 55.300 -0.119 0.000 1.103 23 M CB -1.356 30.836 32.600 -0.681 0.000 1.402 23 M HN 0.450 nan 8.290 nan 0.000 0.444 24 S N -0.586 115.184 115.700 0.117 0.000 2.527 24 S HA -0.016 4.454 4.470 0.000 0.000 0.222 24 S C 1.154 175.819 174.600 0.110 0.000 0.985 24 S CA 0.319 58.601 58.200 0.135 0.000 0.921 24 S CB -0.938 62.327 63.200 0.109 0.000 0.772 24 S HN 0.565 nan 8.310 nan 0.000 0.529 25 T N 0.490 115.096 114.554 0.086 0.000 2.726 25 T HA 0.264 4.614 4.350 0.000 0.000 0.294 25 T C 0.867 175.519 174.700 -0.081 0.000 1.013 25 T CA -0.438 61.671 62.100 0.015 0.000 0.996 25 T CB 0.159 69.022 68.868 -0.008 0.000 1.016 25 T HN 0.090 nan 8.240 nan 0.000 0.529 26 N N -0.204 118.406 118.700 -0.149 0.000 2.520 26 N HA -0.028 4.712 4.740 0.000 0.000 0.185 26 N C 1.475 176.619 175.510 -0.611 0.000 1.068 26 N CA 0.233 53.073 53.050 -0.351 0.000 0.911 26 N CB -0.645 37.775 38.487 -0.112 0.000 0.961 26 N HN 0.503 nan 8.380 nan 0.000 0.446 27 L N -0.633 120.295 121.223 -0.492 0.000 2.141 27 L HA -0.005 4.335 4.340 0.000 0.000 0.209 27 L C 0.935 177.236 176.870 -0.947 0.000 1.094 27 L CA 1.655 56.053 54.840 -0.737 0.000 0.763 27 L CB -0.155 41.389 42.059 -0.858 0.000 0.908 27 L HN -0.017 nan 8.230 nan 0.000 0.437 28 F N -2.946 116.832 119.950 -0.287 0.000 2.778 28 F HA 0.253 4.783 4.527 0.005 0.000 0.314 28 F C 0.691 176.456 175.800 -0.058 0.000 1.073 28 F CA -0.492 57.403 58.000 -0.175 0.000 1.218 28 F CB -0.085 38.838 39.000 -0.129 0.000 1.037 28 F HN -0.007 nan 8.300 nan 0.000 0.594 29 H N -0.635 118.528 119.070 0.155 0.000 2.655 29 H HA -0.221 4.334 4.556 -0.002 0.000 0.313 29 H C 0.901 176.313 175.328 0.140 0.000 1.141 29 H CA 0.389 56.504 56.048 0.112 0.000 1.138 29 H CB -1.990 27.815 29.762 0.071 0.000 1.446 29 H HN 0.454 nan 8.280 nan 0.000 0.415 30 c N -0.725 118.044 118.600 0.282 0.000 4.356 30 c HA -0.245 4.325 4.570 0.000 0.000 0.296 30 c C 1.632 175.885 174.090 0.272 0.000 1.424 30 c CA 1.232 57.736 56.329 0.291 0.000 2.000 30 c CB -2.030 40.603 42.510 0.206 0.000 1.262 30 c HN 0.755 nan 8.230 nan 0.000 0.789 31 K N 0.326 120.879 120.400 0.254 0.000 2.187 31 K HA 0.221 4.542 4.320 0.000 0.000 0.247 31 K C 0.792 177.521 176.600 0.214 0.000 1.019 31 K CA 0.357 56.760 56.287 0.193 0.000 0.893 31 K CB 0.661 33.264 32.500 0.172 0.000 1.025 31 K HN 0.120 nan 8.250 nan 0.000 0.500 32 D N -0.029 120.455 120.400 0.140 0.000 2.117 32 D HA -0.077 4.563 4.640 0.000 0.000 0.198 32 D C -0.016 176.384 176.300 0.166 0.000 0.982 32 D CA 1.579 55.654 54.000 0.125 0.000 0.828 32 D CB 0.143 40.982 40.800 0.066 0.000 0.967 32 D HN 0.489 nan 8.370 nan 0.000 0.464 33 K N -0.533 119.916 120.400 0.082 0.000 2.523 33 K HA 0.401 4.721 4.320 0.000 0.000 0.257 33 K C -1.902 174.609 176.600 -0.148 0.000 0.932 33 K CA -0.669 55.617 56.287 -0.002 0.000 0.812 33 K CB 1.768 34.269 32.500 0.002 0.000 1.326 33 K HN -0.132 nan 8.250 nan 0.000 0.433 34 N N 0.762 119.283 118.700 -0.298 0.000 2.324 34 N HA 0.315 5.055 4.740 0.000 0.000 0.285 34 N C -1.987 173.162 175.510 -0.601 0.000 1.076 34 N CA -0.406 52.321 53.050 -0.538 0.000 0.864 34 N CB 2.284 40.171 38.487 -1.001 0.000 1.632 34 N HN 0.388 nan 8.380 nan 0.000 0.478 35 T N 3.130 117.250 114.554 -0.724 0.000 2.743 35 T HA 0.416 4.766 4.350 0.000 0.000 0.293 35 T C -0.732 173.489 174.700 -0.799 0.000 0.945 35 T CA 0.030 61.694 62.100 -0.726 0.000 1.030 35 T CB -0.262 67.965 68.868 -1.068 0.000 0.912 35 T HN 0.245 nan 8.240 nan 0.000 0.483 36 F N 2.669 122.424 119.950 -0.326 0.000 2.421 36 F HA 0.542 5.070 4.527 0.001 0.000 0.337 36 F C 0.462 176.177 175.800 -0.142 0.000 1.105 36 F CA -1.326 56.538 58.000 -0.226 0.000 1.049 36 F CB 0.813 39.711 39.000 -0.170 0.000 1.139 36 F HN 0.364 nan 8.300 nan 0.000 0.479 37 I N 3.653 124.256 120.570 0.055 0.000 2.321 37 I HA 0.128 4.298 4.170 0.000 0.000 0.291 37 I C -0.963 175.333 176.117 0.298 0.000 0.998 37 I CA -0.899 60.468 61.300 0.111 0.000 1.227 37 I CB 0.811 38.785 38.000 -0.044 0.000 1.368 37 I HN 0.498 nan 8.210 nan 0.000 0.466 38 Y N 7.543 128.001 120.300 0.263 0.000 2.535 38 Y HA 0.541 5.093 4.550 0.004 0.000 0.349 38 Y C 0.049 176.150 175.900 0.335 0.000 0.992 38 Y CA 0.019 58.267 58.100 0.247 0.000 1.248 38 Y CB 0.453 39.037 38.460 0.207 0.000 1.124 38 Y HN 0.631 nan 8.280 nan 0.000 0.520 39 S N 5.643 121.330 115.700 -0.020 0.000 2.597 39 S HA 0.506 4.976 4.470 0.000 0.000 0.274 39 S C -1.236 173.392 174.600 0.047 0.000 1.132 39 S CA -1.060 57.165 58.200 0.043 0.000 0.835 39 S CB 0.922 64.368 63.200 0.411 0.000 1.092 39 S HN 0.764 nan 8.310 nan 0.000 0.457 40 R N 1.820 122.352 120.500 0.054 0.000 2.679 40 R HA 0.283 4.623 4.340 0.000 0.000 0.269 40 R C -1.383 175.033 176.300 0.193 0.000 1.076 40 R CA -1.388 54.768 56.100 0.093 0.000 1.160 40 R CB 0.281 30.625 30.300 0.073 0.000 1.054 40 R HN 0.528 nan 8.270 nan 0.000 0.507 41 P HA -0.104 nan 4.420 nan 0.000 0.219 41 P C 0.085 177.616 177.300 0.385 0.000 1.150 41 P CA 1.249 64.552 63.100 0.339 0.000 0.814 41 P CB 0.319 32.187 31.700 0.280 0.000 0.787 42 E N 0.811 121.163 120.200 0.254 0.000 2.058 42 E HA -0.138 4.212 4.350 0.000 0.000 0.194 42 E C -0.510 176.185 176.600 0.158 0.000 0.997 42 E CA 1.810 58.322 56.400 0.187 0.000 0.801 42 E CB -2.375 27.399 29.700 0.123 0.000 0.746 42 E HN 0.396 nan 8.360 nan 0.000 0.450 43 P HA -0.109 nan 4.420 nan 0.000 0.220 43 P C 1.230 178.688 177.300 0.263 0.000 1.148 43 P CA 0.847 64.070 63.100 0.205 0.000 0.803 43 P CB 0.118 31.963 31.700 0.242 0.000 0.782 44 V N 0.240 120.342 119.914 0.314 0.000 2.323 44 V HA -0.183 3.937 4.120 0.000 0.000 0.244 44 V C 2.494 178.619 176.094 0.053 0.000 1.041 44 V CA 1.575 64.047 62.300 0.287 0.000 1.025 44 V CB -0.967 31.148 31.823 0.486 0.000 0.656 44 V HN 0.095 nan 8.190 nan 0.000 0.451 45 K N 0.313 120.685 120.400 -0.046 0.000 2.113 45 K HA -0.200 4.120 4.320 0.000 0.000 0.208 45 K C 2.053 178.461 176.600 -0.321 0.000 1.047 45 K CA 1.595 57.551 56.287 -0.552 0.000 0.928 45 K CB -0.281 31.875 32.500 -0.574 0.000 0.716 45 K HN 0.461 nan 8.250 nan 0.000 0.446 46 A N 0.906 123.650 122.820 -0.126 0.000 2.121 46 A HA -0.063 4.258 4.320 0.000 0.000 0.218 46 A C 1.838 179.363 177.584 -0.099 0.000 1.154 46 A CA 0.751 52.733 52.037 -0.093 0.000 0.679 46 A CB -0.466 18.521 19.000 -0.021 0.000 0.795 46 A HN 0.307 nan 8.150 nan 0.000 0.458 47 I N -0.691 119.815 120.570 -0.106 0.000 2.236 47 I HA -0.354 3.816 4.170 0.000 0.000 0.249 47 I C 1.555 177.575 176.117 -0.161 0.000 1.102 47 I CA 1.134 62.353 61.300 -0.136 0.000 1.365 47 I CB -0.333 37.549 38.000 -0.197 0.000 1.051 47 I HN 0.351 nan 8.210 nan 0.000 0.420 48 c N 0.882 119.358 118.600 -0.206 0.000 2.693 48 c HA 0.126 4.697 4.570 0.000 0.000 0.286 48 c C 1.193 175.184 174.090 -0.165 0.000 1.277 48 c CA -0.849 55.359 56.329 -0.201 0.000 1.705 48 c CB -1.441 40.909 42.510 -0.267 0.000 1.879 48 c HN 0.163 nan 8.230 nan 0.000 0.607 49 K N 1.176 121.493 120.400 -0.138 0.000 2.453 49 K HA 0.192 4.512 4.320 0.000 0.000 0.280 49 K C 1.292 177.838 176.600 -0.089 0.000 1.045 49 K CA 1.225 57.446 56.287 -0.109 0.000 1.059 49 K CB 0.159 32.608 32.500 -0.084 0.000 0.901 49 K HN 0.622 nan 8.250 nan 0.000 0.475 50 G N 3.531 112.282 108.800 -0.083 0.000 2.189 50 G HA2 -0.218 3.742 3.960 0.000 0.000 0.267 50 G HA3 -0.218 3.742 3.960 0.000 0.000 0.267 50 G C 0.198 175.058 174.900 -0.067 0.000 0.975 50 G CA -0.028 45.033 45.100 -0.066 0.000 0.644 50 G HN 0.522 nan 8.290 nan 0.000 0.537 51 I N 1.332 121.852 120.570 -0.082 0.000 2.307 51 I HA 0.413 4.583 4.170 0.000 0.000 0.287 51 I C 1.438 177.510 176.117 -0.076 0.000 1.054 51 I CA -0.714 60.539 61.300 -0.078 0.000 1.218 51 I CB 0.386 38.332 38.000 -0.090 0.000 1.398 51 I HN 0.054 nan 8.210 nan 0.000 0.475 52 I N 3.763 124.298 120.570 -0.058 0.000 2.726 52 I HA 0.132 4.302 4.170 0.000 0.000 0.243 52 I C 1.553 177.646 176.117 -0.041 0.000 1.082 52 I CA 0.309 61.579 61.300 -0.050 0.000 1.447 52 I CB 0.025 38.001 38.000 -0.040 0.000 1.250 52 I HN 0.558 nan 8.210 nan 0.000 0.453 53 A N 0.957 123.756 122.820 -0.034 0.000 2.498 53 A HA 0.109 4.429 4.320 0.000 0.000 0.239 53 A C 0.547 178.113 177.584 -0.030 0.000 1.068 53 A CA 0.174 52.195 52.037 -0.027 0.000 0.766 53 A CB 0.091 19.077 19.000 -0.024 0.000 1.003 53 A HN 0.279 nan 8.150 nan 0.000 0.497 54 S N 1.187 116.874 115.700 -0.023 0.000 2.546 54 S HA 0.291 4.761 4.470 0.000 0.000 0.290 54 S C -0.043 174.544 174.600 -0.022 0.000 1.262 54 S CA 0.266 58.454 58.200 -0.021 0.000 1.083 54 S CB -0.341 62.851 63.200 -0.012 0.000 0.859 54 S HN 0.725 nan 8.310 nan 0.000 0.495 55 K N 3.777 124.161 120.400 -0.027 0.000 2.557 55 K HA 0.285 4.605 4.320 0.000 0.000 0.257 55 K C -1.588 174.991 176.600 -0.034 0.000 0.933 55 K CA -0.790 55.479 56.287 -0.030 0.000 0.820 55 K CB 0.752 33.228 32.500 -0.040 0.000 1.330 55 K HN 0.551 nan 8.250 nan 0.000 0.432 56 N N 1.572 120.255 118.700 -0.028 0.000 2.488 56 N HA 0.305 5.045 4.740 0.000 0.000 0.274 56 N C -1.263 174.206 175.510 -0.068 0.000 1.111 56 N CA -0.215 52.812 53.050 -0.039 0.000 0.974 56 N CB 1.562 40.038 38.487 -0.019 0.000 1.089 56 N HN 0.225 nan 8.380 nan 0.000 0.465 57 V N 2.724 122.577 119.914 -0.102 0.000 2.577 57 V HA 0.316 4.437 4.120 0.000 0.000 0.303 57 V C -0.374 175.620 176.094 -0.166 0.000 1.042 57 V CA -0.926 61.301 62.300 -0.122 0.000 0.872 57 V CB 1.978 33.722 31.823 -0.132 0.000 0.998 57 V HN 0.443 nan 8.190 nan 0.000 0.423 58 L N 5.110 126.242 121.223 -0.152 0.000 2.350 58 L HA 0.627 4.967 4.340 0.000 0.000 0.275 58 L C 0.954 177.689 176.870 -0.226 0.000 1.099 58 L CA 0.593 55.319 54.840 -0.190 0.000 0.808 58 L CB 1.697 43.682 42.059 -0.124 0.000 1.149 58 L HN 0.929 nan 8.230 nan 0.000 0.442 59 T N 0.200 114.541 114.554 -0.356 0.000 2.932 59 T HA 0.091 4.441 4.350 0.000 0.000 0.312 59 T C 1.287 175.916 174.700 -0.119 0.000 1.071 59 T CA 0.100 62.019 62.100 -0.303 0.000 1.128 59 T CB 0.279 68.868 68.868 -0.465 0.000 0.984 59 T HN 0.838 nan 8.240 nan 0.000 0.549 60 T N -0.311 114.210 114.554 -0.054 0.000 2.985 60 T HA 0.138 4.488 4.350 0.000 0.000 0.266 60 T C 0.853 175.543 174.700 -0.016 0.000 1.076 60 T CA 0.082 62.161 62.100 -0.035 0.000 1.135 60 T CB -0.006 68.841 68.868 -0.034 0.000 0.890 60 T HN 0.529 nan 8.240 nan 0.000 0.480 61 S N 0.704 116.414 115.700 0.017 0.000 2.648 61 S HA 0.455 4.926 4.470 0.000 0.000 0.305 61 S C -0.540 174.098 174.600 0.063 0.000 1.094 61 S CA -0.935 57.250 58.200 -0.024 0.000 0.983 61 S CB 2.081 65.194 63.200 -0.145 0.000 1.101 61 S HN 0.420 nan 8.310 nan 0.000 0.514 62 E N 0.402 120.609 120.200 0.011 0.000 2.343 62 E HA 0.380 4.731 4.350 0.000 0.000 0.269 62 E C -1.238 175.406 176.600 0.073 0.000 1.047 62 E CA 0.054 56.526 56.400 0.120 0.000 0.874 62 E CB 0.599 30.329 29.700 0.050 0.000 1.033 62 E HN 0.326 nan 8.360 nan 0.000 0.409 63 F N 0.453 120.485 119.950 0.137 0.000 2.598 63 F HA 0.289 4.816 4.527 -0.001 0.000 0.327 63 F C -0.444 175.476 175.800 0.199 0.000 1.057 63 F CA -0.884 57.231 58.000 0.191 0.000 0.957 63 F CB 0.797 40.069 39.000 0.453 0.000 1.278 63 F HN 0.339 nan 8.300 nan 0.000 0.484 64 Y N 2.900 123.453 120.300 0.422 0.000 2.436 64 Y HA 0.428 4.980 4.550 0.003 0.000 0.343 64 Y C -0.148 175.947 175.900 0.325 0.000 1.008 64 Y CA -0.460 57.837 58.100 0.328 0.000 1.241 64 Y CB 0.058 38.739 38.460 0.368 0.000 1.153 64 Y HN 0.167 nan 8.280 nan 0.000 0.521 65 L N 2.685 124.148 121.223 0.400 0.000 2.334 65 L HA 0.609 4.949 4.340 0.000 0.000 0.273 65 L C -0.102 176.862 176.870 0.156 0.000 1.013 65 L CA -0.694 54.289 54.840 0.238 0.000 0.816 65 L CB 1.771 43.942 42.059 0.187 0.000 1.278 65 L HN 0.375 nan 8.230 nan 0.000 0.431 66 S N 0.832 116.601 115.700 0.114 0.000 2.596 66 S HA 0.372 4.842 4.470 0.000 0.000 0.318 66 S C -1.147 173.505 174.600 0.087 0.000 1.097 66 S CA -0.778 57.462 58.200 0.067 0.000 1.080 66 S CB 1.237 64.445 63.200 0.013 0.000 0.991 66 S HN 0.433 nan 8.310 nan 0.000 0.471 67 D N 1.670 122.093 120.400 0.039 0.000 2.193 67 D HA 0.289 4.930 4.640 0.000 0.000 0.244 67 D C -0.613 175.699 176.300 0.020 0.000 1.064 67 D CA -0.268 53.737 54.000 0.010 0.000 0.845 67 D CB 1.442 42.239 40.800 -0.005 0.000 1.148 67 D HN 0.425 nan 8.370 nan 0.000 0.464 68 c N 3.585 122.186 118.600 0.001 0.000 2.281 68 c HA 0.327 4.898 4.570 0.000 0.000 0.336 68 c C 0.207 174.360 174.090 0.104 0.000 1.217 68 c CA -0.927 55.383 56.329 -0.031 0.000 1.730 68 c CB -1.134 41.200 42.510 -0.293 0.000 2.338 68 c HN 0.328 nan 8.230 nan 0.000 0.521 69 N N 1.961 120.794 118.700 0.223 0.000 2.392 69 N HA 0.304 5.044 4.740 0.000 0.000 0.283 69 N C -0.420 175.216 175.510 0.210 0.000 1.003 69 N CA -0.358 52.814 53.050 0.203 0.000 0.892 69 N CB 2.059 40.596 38.487 0.084 0.000 1.193 69 N HN 0.450 nan 8.380 nan 0.000 0.487 70 V N 2.240 122.185 119.914 0.052 0.000 2.740 70 V HA 0.104 4.224 4.120 0.000 0.000 0.303 70 V C 1.105 177.069 176.094 -0.218 0.000 1.054 70 V CA 0.151 62.214 62.300 -0.396 0.000 1.106 70 V CB 0.584 32.172 31.823 -0.392 0.000 0.957 70 V HN 0.904 nan 8.190 nan 0.000 0.486 71 T N 3.196 117.593 114.554 -0.262 0.000 2.793 71 T HA 0.151 4.501 4.350 0.000 0.000 0.299 71 T C 1.222 175.846 174.700 -0.126 0.000 1.038 71 T CA 0.322 62.338 62.100 -0.140 0.000 0.948 71 T CB 0.688 69.488 68.868 -0.113 0.000 1.231 71 T HN 0.597 nan 8.240 nan 0.000 0.538 72 S N -0.338 115.312 115.700 -0.083 0.000 2.507 72 S HA 0.077 4.547 4.470 0.000 0.000 0.235 72 S C 0.857 175.414 174.600 -0.072 0.000 0.988 72 S CA 0.414 58.575 58.200 -0.066 0.000 0.944 72 S CB -0.413 62.761 63.200 -0.044 0.000 0.762 72 S HN 0.438 nan 8.310 nan 0.000 0.526 73 R N 1.853 122.298 120.500 -0.092 0.000 2.198 73 R HA 0.280 4.620 4.340 0.000 0.000 0.339 73 R C -2.916 173.308 176.300 -0.127 0.000 1.020 73 R CA -2.105 53.943 56.100 -0.087 0.000 0.864 73 R CB 0.699 30.955 30.300 -0.073 0.000 1.105 73 R HN 0.028 nan 8.270 nan 0.000 0.463 74 P HA -0.181 nan 4.420 nan 0.000 0.261 74 P C 0.006 177.237 177.300 -0.114 0.000 1.173 74 P CA 0.339 63.377 63.100 -0.103 0.000 0.760 74 P CB 0.402 32.073 31.700 -0.048 0.000 0.783 75 c N 1.738 120.234 118.600 -0.172 0.000 4.358 75 c HA -0.135 4.436 4.570 0.000 0.000 0.287 75 c C 0.173 174.192 174.090 -0.120 0.000 1.414 75 c CA 0.962 57.247 56.329 -0.073 0.000 1.949 75 c CB -1.971 40.591 42.510 0.087 0.000 1.274 75 c HN 0.509 nan 8.230 nan 0.000 0.793 76 K N -0.018 120.160 120.400 -0.369 0.000 2.345 76 K HA 0.705 5.025 4.320 0.000 0.000 0.255 76 K C -0.842 175.503 176.600 -0.424 0.000 0.934 76 K CA -0.166 55.997 56.287 -0.206 0.000 0.801 76 K CB 1.473 33.910 32.500 -0.105 0.000 1.137 76 K HN 0.402 nan 8.250 nan 0.000 0.424 77 Y N 0.331 120.615 120.300 -0.027 0.000 2.570 77 Y HA 0.412 4.948 4.550 -0.023 0.000 0.345 77 Y C 0.312 176.192 175.900 -0.034 0.000 1.014 77 Y CA -0.841 57.240 58.100 -0.032 0.000 1.063 77 Y CB 2.027 40.461 38.460 -0.043 0.000 1.272 77 Y HN 0.174 nan 8.280 nan 0.000 0.477 78 K N 1.834 122.311 120.400 0.129 0.000 2.164 78 K HA 0.463 4.783 4.320 0.000 0.000 0.258 78 K C -1.498 175.144 176.600 0.070 0.000 0.951 78 K CA -1.051 55.277 56.287 0.069 0.000 0.844 78 K CB 2.152 34.673 32.500 0.034 0.000 1.099 78 K HN 0.416 nan 8.250 nan 0.000 0.435 79 L N 3.226 124.462 121.223 0.022 0.000 2.260 79 L HA 0.240 4.580 4.340 0.000 0.000 0.289 79 L C -0.681 176.188 176.870 -0.002 0.000 1.057 79 L CA -0.094 54.742 54.840 -0.008 0.000 0.811 79 L CB 0.357 42.386 42.059 -0.050 0.000 1.184 79 L HN 0.366 nan 8.230 nan 0.000 0.429 80 K N 4.729 125.135 120.400 0.010 0.000 2.293 80 K HA 0.444 4.764 4.320 0.000 0.000 0.267 80 K C -1.021 175.592 176.600 0.021 0.000 1.010 80 K CA -0.267 56.030 56.287 0.017 0.000 0.875 80 K CB 0.738 33.255 32.500 0.028 0.000 1.106 80 K HN 0.530 nan 8.250 nan 0.000 0.450 81 K N 2.269 122.679 120.400 0.017 0.000 2.183 81 K HA 0.421 4.741 4.320 0.000 0.000 0.274 81 K C -0.764 175.881 176.600 0.074 0.000 1.009 81 K CA -0.595 55.711 56.287 0.032 0.000 0.888 81 K CB 1.480 33.973 32.500 -0.011 0.000 1.078 81 K HN 0.834 nan 8.250 nan 0.000 0.459 82 S N 0.598 116.372 115.700 0.124 0.000 2.618 82 S HA 0.479 4.949 4.470 0.000 0.000 0.277 82 S C -0.759 173.983 174.600 0.236 0.000 1.138 82 S CA -0.850 57.443 58.200 0.154 0.000 0.844 82 S CB 1.898 65.176 63.200 0.130 0.000 1.127 82 S HN 0.330 nan 8.310 nan 0.000 0.474 83 T N 2.928 117.611 114.554 0.215 0.000 2.791 83 T HA 0.713 5.063 4.350 0.000 0.000 0.288 83 T C -0.842 173.964 174.700 0.177 0.000 0.999 83 T CA -0.488 61.738 62.100 0.210 0.000 0.952 83 T CB 0.481 69.433 68.868 0.140 0.000 0.938 83 T HN 0.644 nan 8.240 nan 0.000 0.444 84 N N 1.740 120.581 118.700 0.234 0.000 2.961 84 N HA 0.281 5.021 4.740 0.000 0.000 0.245 84 N C -1.120 174.571 175.510 0.302 0.000 1.404 84 N CA -0.722 52.461 53.050 0.222 0.000 0.880 84 N CB 1.850 40.462 38.487 0.209 0.000 1.461 84 N HN 0.357 nan 8.380 nan 0.000 0.510 85 K N 0.326 120.849 120.400 0.204 0.000 2.180 85 K HA 0.451 4.771 4.320 0.000 0.000 0.251 85 K C -0.418 176.303 176.600 0.202 0.000 1.014 85 K CA -0.028 56.344 56.287 0.142 0.000 0.913 85 K CB 0.480 32.996 32.500 0.026 0.000 1.008 85 K HN 0.469 nan 8.250 nan 0.000 0.490 86 F N -2.312 117.633 119.950 -0.009 0.000 2.662 86 F HA 0.524 5.053 4.527 0.004 0.000 0.312 86 F C -1.082 174.562 175.800 -0.260 0.000 1.113 86 F CA -1.418 56.500 58.000 -0.136 0.000 0.951 86 F CB 0.638 39.577 39.000 -0.102 0.000 1.344 86 F HN 0.450 nan 8.300 nan 0.000 0.462 87 c N 2.817 121.290 118.600 -0.211 0.000 2.411 87 c HA 0.957 5.527 4.570 0.000 0.000 0.330 87 c C -0.383 173.503 174.090 -0.340 0.000 1.224 87 c CA -0.108 56.058 56.329 -0.272 0.000 1.770 87 c CB 0.641 43.032 42.510 -0.198 0.000 2.297 87 c HN 1.082 nan 8.230 nan 0.000 0.507 88 V N 3.003 122.780 119.914 -0.227 0.000 3.102 88 V HA 0.705 4.825 4.120 0.000 0.000 0.312 88 V C -0.168 175.866 176.094 -0.100 0.000 1.135 88 V CA -0.304 61.892 62.300 -0.173 0.000 1.022 88 V CB 1.478 33.217 31.823 -0.139 0.000 1.056 88 V HN 0.800 nan 8.190 nan 0.000 0.436 89 T N 1.885 116.437 114.554 -0.002 0.000 2.780 89 T HA 0.402 4.752 4.350 0.000 0.000 0.294 89 T C -0.179 174.497 174.700 -0.040 0.000 0.949 89 T CA 0.023 62.149 62.100 0.042 0.000 1.074 89 T CB 0.339 69.316 68.868 0.181 0.000 0.910 89 T HN 0.930 nan 8.240 nan 0.000 0.501 90 c N 4.386 122.942 118.600 -0.073 0.000 2.307 90 c HA 0.506 5.076 4.570 0.000 0.000 0.340 90 c C 0.580 174.626 174.090 -0.074 0.000 1.275 90 c CA -0.764 55.497 56.329 -0.113 0.000 1.811 90 c CB -0.496 41.935 42.510 -0.131 0.000 2.372 90 c HN 0.831 nan 8.230 nan 0.000 0.531 91 E N 1.817 121.972 120.200 -0.075 0.000 2.263 91 E HA 0.255 4.605 4.350 0.000 0.000 0.268 91 E C -0.479 176.082 176.600 -0.065 0.000 0.884 91 E CA -0.504 55.867 56.400 -0.049 0.000 0.766 91 E CB 1.115 30.807 29.700 -0.013 0.000 1.196 91 E HN 0.633 nan 8.360 nan 0.000 0.416 92 N N 2.956 121.619 118.700 -0.060 0.000 2.738 92 N HA -0.231 4.509 4.740 0.000 0.000 0.249 92 N C -0.808 174.637 175.510 -0.108 0.000 1.047 92 N CA 1.366 54.377 53.050 -0.064 0.000 0.707 92 N CB -0.942 37.523 38.487 -0.037 0.000 0.937 92 N HN 0.736 nan 8.380 nan 0.000 0.545 93 Q N -4.518 115.203 119.800 -0.132 0.000 2.480 93 Q HA -0.248 4.092 4.340 0.000 0.000 0.265 93 Q C -0.382 175.434 176.000 -0.305 0.000 1.072 93 Q CA 1.281 56.974 55.803 -0.183 0.000 1.018 93 Q CB -1.899 26.749 28.738 -0.150 0.000 1.433 93 Q HN 0.667 nan 8.270 nan 0.000 0.513 94 A N -0.340 122.282 122.820 -0.330 0.000 2.515 94 A HA 0.735 5.056 4.320 0.000 0.000 0.298 94 A C -2.816 174.529 177.584 -0.399 0.000 1.059 94 A CA -1.674 50.028 52.037 -0.559 0.000 0.698 94 A CB 1.550 20.139 19.000 -0.684 0.000 1.289 94 A HN -0.114 nan 8.150 nan 0.000 0.404 95 P HA 0.223 nan 4.420 nan 0.000 0.267 95 P C 0.699 177.861 177.300 -0.231 0.000 1.205 95 P CA 0.216 63.010 63.100 -0.509 0.000 0.765 95 P CB 0.813 31.872 31.700 -1.069 0.000 0.828 96 V N -0.018 119.886 119.914 -0.018 0.000 3.398 96 V HA 0.343 4.463 4.120 0.000 0.000 0.298 96 V C 0.093 176.448 176.094 0.436 0.000 1.496 96 V CA 0.322 62.765 62.300 0.238 0.000 1.044 96 V CB -0.597 31.323 31.823 0.162 0.000 0.880 96 V HN 0.650 nan 8.190 nan 0.000 0.443 97 H N -0.453 118.818 119.070 0.335 0.000 3.151 97 H HA 0.332 4.888 4.556 0.000 0.000 0.333 97 H C -2.421 173.133 175.328 0.376 0.000 1.093 97 H CA -0.499 55.765 56.048 0.359 0.000 1.342 97 H CB 2.109 31.980 29.762 0.183 0.000 1.983 97 H HN 0.185 nan 8.280 nan 0.000 0.503 98 F N 5.941 125.740 119.950 -0.251 0.000 2.424 98 F HA 0.242 4.772 4.527 0.006 0.000 0.356 98 F C 0.112 175.532 175.800 -0.634 0.000 1.110 98 F CA -0.100 57.661 58.000 -0.399 0.000 1.161 98 F CB 0.883 39.350 39.000 -0.887 0.000 1.115 98 F HN 0.340 nan 8.300 nan 0.000 0.507 99 V N 4.643 124.140 119.914 -0.695 0.000 2.341 99 V HA 0.381 4.501 4.120 0.000 0.000 0.240 99 V C 1.152 177.127 176.094 -0.199 0.000 1.035 99 V CA 1.053 63.120 62.300 -0.389 0.000 1.033 99 V CB -0.557 31.131 31.823 -0.225 0.000 0.678 99 V HN 0.942 nan 8.190 nan 0.000 0.464 100 G N -1.228 107.361 108.800 -0.351 0.000 2.451 100 G HA2 0.482 4.442 3.960 0.000 0.000 0.292 100 G HA3 0.482 4.442 3.960 0.000 0.000 0.292 100 G C -2.004 172.899 174.900 0.005 0.000 1.427 100 G CA -0.400 44.686 45.100 -0.024 0.000 0.792 100 G HN -0.037 nan 8.290 nan 0.000 0.498 101 V N 0.761 120.783 119.914 0.179 0.000 2.427 101 V HA 0.700 4.820 4.120 0.000 0.000 0.286 101 V C 1.375 177.545 176.094 0.126 0.000 1.034 101 V CA 1.294 63.722 62.300 0.214 0.000 0.893 101 V CB 0.582 32.553 31.823 0.246 0.000 0.982 101 V HN 2.446 nan 8.190 nan 0.000 0.452 102 G N 4.058 112.929 108.800 0.119 0.000 2.317 102 G HA2 -0.190 3.770 3.960 0.000 0.000 0.227 102 G HA3 -0.190 3.770 3.960 0.000 0.000 0.227 102 G C 0.231 175.151 174.900 0.033 0.000 1.042 102 G CA 0.669 45.815 45.100 0.077 0.000 0.623 102 G HN 1.751 nan 8.290 nan 0.000 0.509 103 S N -1.673 114.035 115.700 0.013 0.000 2.636 103 S HA 0.632 5.102 4.470 0.000 0.000 0.266 103 S C -0.055 174.522 174.600 -0.038 0.000 1.147 103 S CA -0.089 58.102 58.200 -0.016 0.000 0.815 103 S CB 1.176 64.374 63.200 -0.003 0.000 1.119 103 S HN 1.121 nan 8.310 nan 0.000 0.470 104 c N 0.000 118.572 118.600 -0.047 0.000 2.653 104 c HA 0.000 4.570 4.570 0.000 0.000 0.325 104 c CA 0.000 56.300 56.329 -0.048 0.000 1.963 104 c CB 0.000 42.480 42.510 -0.050 0.000 2.134 104 c HN 0.000 nan 8.230 nan 0.000 0.568