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 1awp_1_A DATA FIRST_RESID 1 DATA SEQUENCE DPAVTYYRLE EVAKRNTAEE TWMVIHGRVY DITRFLSEHP GGEELLLEQA DATA SEQUENCE GADATESFED LGHSPDAREM LKQYYIGDVH PNDLKP 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.325 176.300 0.041 0.000 2.045 1 D CA 0.000 54.032 54.000 0.054 0.000 0.868 1 D CB 0.000 40.814 40.800 0.023 0.000 0.688 2 P HA 0.151 nan 4.420 nan 0.000 0.199 2 P C 0.357 177.656 177.300 -0.002 0.000 1.118 2 P CA 1.477 64.581 63.100 0.007 0.000 0.913 2 P CB -0.344 31.355 31.700 -0.002 0.000 0.738 3 A N -0.278 122.530 122.820 -0.020 0.000 2.281 3 A HA 0.208 4.528 4.320 -0.000 0.000 0.231 3 A C 0.355 177.890 177.584 -0.081 0.000 1.317 3 A CA -0.128 51.885 52.037 -0.040 0.000 0.959 3 A CB -1.274 17.704 19.000 -0.036 0.000 0.900 3 A HN 0.090 nan 8.150 nan 0.000 0.497 4 V N 1.013 120.867 119.914 -0.100 0.000 2.488 4 V HA 0.168 4.287 4.120 -0.000 0.000 0.277 4 V C 0.590 176.460 176.094 -0.373 0.000 1.046 4 V CA 0.068 62.218 62.300 -0.250 0.000 0.986 4 V CB 1.042 32.675 31.823 -0.317 0.000 0.989 4 V HN 0.419 nan 8.190 nan 0.000 0.475 5 T N 5.597 119.887 114.554 -0.440 0.000 2.799 5 T HA 0.545 4.894 4.350 -0.000 0.000 0.286 5 T C -0.755 173.583 174.700 -0.603 0.000 0.973 5 T CA 0.046 61.888 62.100 -0.431 0.000 1.035 5 T CB 0.305 68.949 68.868 -0.373 0.000 0.932 5 T HN 0.446 nan 8.240 nan 0.000 0.469 6 Y N 1.711 121.824 120.300 -0.311 0.000 2.409 6 Y HA 0.585 5.135 4.550 -0.001 0.000 0.339 6 Y C -0.503 175.194 175.900 -0.338 0.000 1.033 6 Y CA -0.984 56.987 58.100 -0.215 0.000 1.094 6 Y CB 1.348 39.743 38.460 -0.109 0.000 1.210 6 Y HN 0.569 nan 8.280 nan 0.000 0.456 7 Y N 1.422 121.843 120.300 0.202 0.000 2.536 7 Y HA 0.590 5.140 4.550 -0.000 0.000 0.347 7 Y C -0.175 175.845 175.900 0.201 0.000 1.000 7 Y CA -1.462 56.743 58.100 0.176 0.000 1.051 7 Y CB 1.433 39.972 38.460 0.132 0.000 1.259 7 Y HN 0.370 nan 8.280 nan 0.000 0.468 8 R N 1.806 122.503 120.500 0.328 0.000 2.500 8 R HA 0.310 4.649 4.340 -0.000 0.000 0.277 8 R C 0.944 177.363 176.300 0.199 0.000 1.026 8 R CA -0.569 55.650 56.100 0.200 0.000 1.058 8 R CB 0.663 31.018 30.300 0.092 0.000 1.078 8 R HN 0.869 nan 8.270 nan 0.000 0.509 9 L N 1.211 122.519 121.223 0.141 0.000 2.131 9 L HA -0.178 4.161 4.340 -0.000 0.000 0.210 9 L C 2.276 179.203 176.870 0.095 0.000 1.092 9 L CA 1.434 56.345 54.840 0.119 0.000 0.759 9 L CB -0.203 41.908 42.059 0.087 0.000 0.903 9 L HN 0.714 nan 8.230 nan 0.000 0.435 10 E N 0.501 120.746 120.200 0.075 0.000 2.268 10 E HA -0.244 4.105 4.350 -0.000 0.000 0.195 10 E C 1.653 178.284 176.600 0.050 0.000 0.995 10 E CA 1.140 57.569 56.400 0.048 0.000 0.836 10 E CB 0.107 29.826 29.700 0.030 0.000 0.763 10 E HN 0.572 nan 8.360 nan 0.000 0.491 11 E N 0.010 120.272 120.200 0.103 0.000 2.122 11 E HA -0.080 4.270 4.350 -0.000 0.000 0.190 11 E C 2.182 178.812 176.600 0.050 0.000 0.977 11 E CA 0.896 57.361 56.400 0.109 0.000 0.820 11 E CB 0.333 30.201 29.700 0.279 0.000 0.770 11 E HN 0.126 nan 8.360 nan 0.000 0.462 12 V N 1.406 121.412 119.914 0.153 0.000 2.343 12 V HA -0.234 3.885 4.120 -0.000 0.000 0.247 12 V C 2.290 178.405 176.094 0.036 0.000 1.051 12 V CA 1.761 64.178 62.300 0.194 0.000 1.036 12 V CB -0.618 31.339 31.823 0.223 0.000 0.654 12 V HN 0.293 nan 8.190 nan 0.000 0.451 13 A N -0.736 122.097 122.820 0.021 0.000 2.125 13 A HA -0.180 4.139 4.320 -0.000 0.000 0.219 13 A C 2.234 179.779 177.584 -0.065 0.000 1.156 13 A CA 1.382 53.413 52.037 -0.010 0.000 0.671 13 A CB -0.382 18.621 19.000 0.005 0.000 0.794 13 A HN 0.522 nan 8.150 nan 0.000 0.459 14 K N -0.865 119.464 120.400 -0.118 0.000 2.365 14 K HA 0.025 4.345 4.320 -0.000 0.000 0.197 14 K C 0.154 176.609 176.600 -0.243 0.000 1.042 14 K CA 0.382 56.573 56.287 -0.161 0.000 0.987 14 K CB 0.107 32.505 32.500 -0.171 0.000 0.779 14 K HN 0.153 nan 8.250 nan 0.000 0.484 15 R N 1.790 122.083 120.500 -0.344 0.000 3.956 15 R HA 0.062 4.402 4.340 -0.000 0.000 0.237 15 R C 0.092 176.273 176.300 -0.198 0.000 1.552 15 R CA -0.013 55.827 56.100 -0.433 0.000 1.529 15 R CB -0.669 29.058 30.300 -0.956 0.000 1.376 15 R HN 0.373 nan 8.270 nan 0.000 0.733 16 N N -1.799 116.823 118.700 -0.129 0.000 2.291 16 N HA 0.016 4.755 4.740 -0.000 0.000 0.244 16 N C -0.356 175.125 175.510 -0.048 0.000 1.216 16 N CA -0.364 52.648 53.050 -0.062 0.000 0.879 16 N CB 0.875 39.336 38.487 -0.043 0.000 1.167 16 N HN 0.187 nan 8.380 nan 0.000 0.515 17 T N -4.650 109.868 114.554 -0.061 0.000 2.926 17 T HA 0.613 4.963 4.350 -0.000 0.000 0.289 17 T C 1.043 175.725 174.700 -0.031 0.000 1.054 17 T CA -0.559 61.516 62.100 -0.041 0.000 1.015 17 T CB 1.703 70.544 68.868 -0.046 0.000 1.167 17 T HN 0.021 nan 8.240 nan 0.000 0.526 18 A N -0.463 122.347 122.820 -0.018 0.000 2.216 18 A HA 0.047 4.366 4.320 -0.000 0.000 0.214 18 A C 2.058 179.639 177.584 -0.006 0.000 1.160 18 A CA 1.213 53.246 52.037 -0.007 0.000 0.725 18 A CB -0.999 17.998 19.000 -0.005 0.000 0.784 18 A HN 0.959 nan 8.150 nan 0.000 0.472 19 E N -0.377 119.811 120.200 -0.020 0.000 2.028 19 E HA -0.087 4.263 4.350 -0.000 0.000 0.190 19 E C 0.404 176.994 176.600 -0.017 0.000 0.984 19 E CA 0.816 57.204 56.400 -0.020 0.000 0.800 19 E CB 0.096 29.775 29.700 -0.036 0.000 0.758 19 E HN 0.648 nan 8.360 nan 0.000 0.448 20 E N 0.200 120.370 120.200 -0.049 0.000 2.343 20 E HA 0.174 4.523 4.350 -0.000 0.000 0.260 20 E C -1.751 174.800 176.600 -0.082 0.000 0.908 20 E CA -0.226 56.140 56.400 -0.056 0.000 0.814 20 E CB 1.599 31.206 29.700 -0.154 0.000 1.302 20 E HN -0.099 nan 8.360 nan 0.000 0.408 21 T N 3.784 118.374 114.554 0.059 0.000 2.756 21 T HA 0.401 4.751 4.350 -0.000 0.000 0.290 21 T C -0.956 173.945 174.700 0.335 0.000 0.985 21 T CA -0.565 61.596 62.100 0.102 0.000 0.955 21 T CB 0.277 69.188 68.868 0.071 0.000 0.930 21 T HN 0.241 nan 8.240 nan 0.000 0.451 22 W N 2.906 124.179 121.300 -0.045 0.000 2.706 22 W HA 0.781 5.441 4.660 -0.000 0.000 0.346 22 W C -0.106 176.394 176.519 -0.030 0.000 1.071 22 W CA -1.743 55.570 57.345 -0.054 0.000 1.206 22 W CB 1.403 30.795 29.460 -0.113 0.000 1.413 22 W HN 0.459 nan 8.180 nan 0.000 0.542 23 M N 1.705 121.429 119.600 0.205 0.000 2.421 23 M HA 0.548 5.028 4.480 -0.000 0.000 0.287 23 M C -2.068 174.312 176.300 0.134 0.000 1.183 23 M CA -0.608 54.769 55.300 0.127 0.000 0.916 23 M CB 1.873 34.512 32.600 0.065 0.000 1.701 23 M HN 0.045 nan 8.290 nan 0.000 0.470 24 V N 5.351 125.324 119.914 0.097 0.000 2.427 24 V HA 0.588 4.707 4.120 -0.000 0.000 0.286 24 V C -0.537 175.592 176.094 0.059 0.000 1.034 24 V CA -0.359 61.999 62.300 0.097 0.000 0.893 24 V CB 1.690 33.556 31.823 0.072 0.000 0.982 24 V HN 0.716 nan 8.190 nan 0.000 0.452 25 I N 4.639 125.276 120.570 0.111 0.000 2.500 25 I HA 0.446 4.615 4.170 -0.000 0.000 0.286 25 I C -0.173 175.983 176.117 0.065 0.000 1.063 25 I CA -0.633 60.632 61.300 -0.058 0.000 1.062 25 I CB 1.464 39.286 38.000 -0.297 0.000 1.223 25 I HN 0.700 nan 8.210 nan 0.000 0.435 26 H N 4.505 123.586 119.070 0.019 0.000 2.713 26 H HA -0.181 4.375 4.556 -0.000 0.000 0.311 26 H C 1.312 176.666 175.328 0.043 0.000 1.175 26 H CA 1.122 57.187 56.048 0.027 0.000 1.143 26 H CB -1.036 28.728 29.762 0.004 0.000 1.434 26 H HN 1.151 nan 8.280 nan 0.000 0.418 27 G N -0.181 108.697 108.800 0.130 0.000 2.168 27 G HA2 -0.349 3.611 3.960 -0.000 0.000 0.263 27 G HA3 -0.349 3.611 3.960 -0.000 0.000 0.263 27 G C 0.420 175.375 174.900 0.092 0.000 0.977 27 G CA 0.686 45.851 45.100 0.109 0.000 0.659 27 G HN 0.602 nan 8.290 nan 0.000 0.533 28 R N -0.883 119.669 120.500 0.085 0.000 2.711 28 R HA 0.628 4.968 4.340 -0.000 0.000 0.284 28 R C -0.269 175.929 176.300 -0.171 0.000 0.968 28 R CA -0.803 55.284 56.100 -0.022 0.000 0.924 28 R CB 2.289 32.544 30.300 -0.074 0.000 1.162 28 R HN 0.069 nan 8.270 nan 0.000 0.465 29 V N 3.123 122.843 119.914 -0.324 0.000 2.481 29 V HA 0.365 4.485 4.120 -0.000 0.000 0.286 29 V C -0.992 174.677 176.094 -0.708 0.000 1.042 29 V CA -0.492 61.564 62.300 -0.406 0.000 0.928 29 V CB 0.929 32.476 31.823 -0.460 0.000 0.986 29 V HN 0.590 nan 8.190 nan 0.000 0.462 30 Y N 1.470 121.635 120.300 -0.225 0.000 2.391 30 Y HA 0.422 4.971 4.550 -0.000 0.000 0.341 30 Y C -0.078 175.676 175.900 -0.243 0.000 0.965 30 Y CA -1.037 56.955 58.100 -0.179 0.000 1.067 30 Y CB 1.701 40.116 38.460 -0.075 0.000 1.199 30 Y HN 0.562 nan 8.280 nan 0.000 0.450 31 D N 4.433 124.772 120.400 -0.102 0.000 2.456 31 D HA 0.174 4.814 4.640 -0.000 0.000 0.219 31 D C 0.325 176.690 176.300 0.107 0.000 1.126 31 D CA -0.206 53.780 54.000 -0.024 0.000 0.890 31 D CB 0.514 41.275 40.800 -0.066 0.000 1.025 31 D HN 0.665 nan 8.370 nan 0.000 0.511 32 I N 0.552 121.145 120.570 0.039 0.000 3.858 32 I HA 0.147 4.317 4.170 -0.000 0.000 0.325 32 I C 1.126 177.237 176.117 -0.010 0.000 1.403 32 I CA -0.462 60.742 61.300 -0.159 0.000 1.169 32 I CB 0.118 38.024 38.000 -0.158 0.000 1.077 32 I HN -0.040 nan 8.210 nan 0.000 0.403 33 T N 1.548 116.155 114.554 0.089 0.000 2.699 33 T HA -0.155 4.195 4.350 -0.000 0.000 0.268 33 T C 1.866 176.615 174.700 0.083 0.000 1.036 33 T CA 1.927 64.082 62.100 0.093 0.000 1.147 33 T CB -0.264 68.677 68.868 0.122 0.000 0.862 33 T HN 0.542 nan 8.240 nan 0.000 0.446 34 R N -0.370 120.205 120.500 0.124 0.000 2.275 34 R HA 0.183 4.523 4.340 -0.000 0.000 0.199 34 R C 1.749 178.151 176.300 0.170 0.000 0.989 34 R CA 0.343 56.534 56.100 0.151 0.000 1.016 34 R CB -0.203 30.225 30.300 0.213 0.000 0.918 34 R HN 0.350 nan 8.270 nan 0.000 0.473 35 F N 1.134 121.023 119.950 -0.101 0.000 2.698 35 F HA 0.158 4.685 4.527 -0.000 0.000 0.295 35 F C 1.571 177.334 175.800 -0.062 0.000 1.124 35 F CA 0.182 58.098 58.000 -0.140 0.000 1.426 35 F CB 0.103 38.776 39.000 -0.545 0.000 1.120 35 F HN -0.143 nan 8.300 nan 0.000 0.583 36 L N 0.134 121.288 121.223 -0.114 0.000 2.034 36 L HA -0.330 4.010 4.340 -0.000 0.000 0.217 36 L C 2.467 179.223 176.870 -0.190 0.000 1.077 36 L CA 2.130 56.882 54.840 -0.146 0.000 0.769 36 L CB -1.146 40.885 42.059 -0.047 0.000 0.890 36 L HN 0.351 nan 8.230 nan 0.000 0.435 37 S N -2.006 113.606 115.700 -0.146 0.000 2.558 37 S HA 0.008 4.478 4.470 -0.000 0.000 0.217 37 S C 1.399 175.904 174.600 -0.159 0.000 0.975 37 S CA 0.057 58.187 58.200 -0.117 0.000 0.912 37 S CB 0.074 63.243 63.200 -0.052 0.000 0.776 37 S HN 0.415 nan 8.310 nan 0.000 0.526 38 E N 0.881 120.905 120.200 -0.293 0.000 2.431 38 E HA 0.046 4.395 4.350 -0.000 0.000 0.200 38 E C 0.239 176.605 176.600 -0.390 0.000 0.995 38 E CA -0.033 56.212 56.400 -0.259 0.000 0.915 38 E CB -0.400 29.244 29.700 -0.093 0.000 0.930 38 E HN 0.753 nan 8.360 nan 0.000 0.496 39 H N 3.277 121.828 119.070 -0.866 0.000 3.145 39 H HA 0.001 4.557 4.556 -0.000 0.000 0.288 39 H C -1.549 173.662 175.328 -0.195 0.000 0.969 39 H CA -1.338 54.336 56.048 -0.624 0.000 1.444 39 H CB 1.097 30.522 29.762 -0.561 0.000 1.500 39 H HN -0.188 nan 8.280 nan 0.000 0.552 40 P HA -0.104 nan 4.420 nan 0.000 0.218 40 P C 1.251 178.290 177.300 -0.436 0.000 1.146 40 P CA 1.429 64.361 63.100 -0.281 0.000 0.813 40 P CB 0.109 31.733 31.700 -0.127 0.000 0.778 41 G N -1.744 106.477 108.800 -0.964 0.000 2.985 41 G HA2 0.408 4.368 3.960 -0.000 0.000 0.209 41 G HA3 0.408 4.368 3.960 -0.000 0.000 0.209 41 G C 0.564 175.287 174.900 -0.294 0.000 1.165 41 G CA 0.316 45.055 45.100 -0.602 0.000 0.776 41 G HN 0.576 nan 8.290 nan 0.000 0.541 42 G N 0.327 108.973 108.800 -0.256 0.000 2.662 42 G HA2 -0.095 3.864 3.960 -0.000 0.000 0.686 42 G HA3 -0.095 3.864 3.960 -0.000 0.000 0.686 42 G C 0.428 175.408 174.900 0.133 0.000 1.271 42 G CA 0.115 45.196 45.100 -0.031 0.000 0.816 42 G HN 0.484 nan 8.290 nan 0.000 0.608 43 E N -0.318 119.911 120.200 0.049 0.000 2.318 43 E HA 0.099 4.449 4.350 -0.000 0.000 0.193 43 E C 1.666 178.291 176.600 0.042 0.000 0.998 43 E CA 1.210 57.632 56.400 0.037 0.000 0.859 43 E CB 0.079 29.774 29.700 -0.009 0.000 0.812 43 E HN 0.554 nan 8.360 nan 0.000 0.492 44 E N 1.663 121.887 120.200 0.040 0.000 2.051 44 E HA -0.112 4.237 4.350 -0.000 0.000 0.192 44 E C 2.042 178.671 176.600 0.047 0.000 0.991 44 E CA 1.115 57.535 56.400 0.033 0.000 0.799 44 E CB -0.210 29.504 29.700 0.023 0.000 0.748 44 E HN 0.229 nan 8.360 nan 0.000 0.449 45 L N 0.273 121.542 121.223 0.077 0.000 2.079 45 L HA -0.198 4.142 4.340 -0.000 0.000 0.210 45 L C 2.247 179.158 176.870 0.068 0.000 1.081 45 L CA 0.913 55.805 54.840 0.087 0.000 0.752 45 L CB -0.351 41.794 42.059 0.144 0.000 0.896 45 L HN 0.188 nan 8.230 nan 0.000 0.433 46 L N -0.879 120.377 121.223 0.055 0.000 2.027 46 L HA -0.206 4.134 4.340 -0.000 0.000 0.206 46 L C 2.433 179.313 176.870 0.016 0.000 1.074 46 L CA 1.107 55.952 54.840 0.008 0.000 0.745 46 L CB -0.443 41.594 42.059 -0.036 0.000 0.898 46 L HN 0.247 nan 8.230 nan 0.000 0.433 47 L N -0.435 120.799 121.223 0.018 0.000 2.201 47 L HA -0.168 4.172 4.340 -0.000 0.000 0.212 47 L C 2.365 179.244 176.870 0.015 0.000 1.105 47 L CA 1.013 55.860 54.840 0.013 0.000 0.775 47 L CB -0.425 41.639 42.059 0.008 0.000 0.913 47 L HN 0.262 nan 8.230 nan 0.000 0.440 48 E N -0.231 119.982 120.200 0.021 0.000 2.268 48 E HA -0.191 4.159 4.350 -0.000 0.000 0.195 48 E C 1.430 178.044 176.600 0.023 0.000 0.995 48 E CA 0.759 57.171 56.400 0.021 0.000 0.836 48 E CB 0.135 29.851 29.700 0.026 0.000 0.763 48 E HN 0.557 nan 8.360 nan 0.000 0.491 49 Q N -0.509 119.306 119.800 0.026 0.000 2.159 49 Q HA 0.269 4.609 4.340 -0.000 0.000 0.217 49 Q C -0.302 175.715 176.000 0.029 0.000 0.818 49 Q CA -0.352 55.468 55.803 0.028 0.000 1.008 49 Q CB 1.429 30.188 28.738 0.035 0.000 1.148 49 Q HN 0.044 nan 8.270 nan 0.000 0.491 50 A N 0.361 123.195 122.820 0.024 0.000 2.540 50 A HA 0.380 4.700 4.320 -0.000 0.000 0.239 50 A C 1.309 178.910 177.584 0.029 0.000 1.061 50 A CA 1.130 53.185 52.037 0.030 0.000 0.758 50 A CB -0.276 18.733 19.000 0.016 0.000 0.991 50 A HN 0.569 nan 8.150 nan 0.000 0.502 51 G N 0.166 108.998 108.800 0.053 0.000 2.179 51 G HA2 0.179 4.139 3.960 -0.000 0.000 0.260 51 G HA3 0.179 4.139 3.960 -0.000 0.000 0.260 51 G C 0.428 175.361 174.900 0.054 0.000 0.977 51 G CA 0.850 45.978 45.100 0.047 0.000 0.641 51 G HN 2.268 nan 8.290 nan 0.000 0.533 52 A N -0.875 121.977 122.820 0.054 0.000 2.437 52 A HA 0.708 5.027 4.320 -0.000 0.000 0.288 52 A C -0.611 177.001 177.584 0.048 0.000 1.201 52 A CA 0.210 52.276 52.037 0.047 0.000 0.795 52 A CB 1.170 20.191 19.000 0.034 0.000 1.359 52 A HN 0.374 nan 8.150 nan 0.000 0.435 53 D N 0.562 120.985 120.400 0.039 0.000 2.336 53 D HA 0.461 5.101 4.640 -0.000 0.000 0.249 53 D C 0.436 176.743 176.300 0.012 0.000 1.213 53 D CA 0.497 54.512 54.000 0.026 0.000 0.870 53 D CB 1.205 42.019 40.800 0.024 0.000 1.076 53 D HN 0.543 nan 8.370 nan 0.000 0.483 54 A N 3.331 126.149 122.820 -0.002 0.000 2.545 54 A HA 0.146 4.465 4.320 -0.000 0.000 0.277 54 A C 1.716 179.299 177.584 -0.003 0.000 1.301 54 A CA -0.253 51.789 52.037 0.009 0.000 0.935 54 A CB -0.061 18.950 19.000 0.019 0.000 1.093 54 A HN 0.578 nan 8.150 nan 0.000 0.519 55 T N 0.437 114.949 114.554 -0.070 0.000 2.635 55 T HA -0.170 4.180 4.350 -0.000 0.000 0.267 55 T C 1.804 176.493 174.700 -0.017 0.000 1.040 55 T CA 1.796 63.802 62.100 -0.156 0.000 1.156 55 T CB -0.132 68.557 68.868 -0.298 0.000 0.863 55 T HN 0.472 nan 8.240 nan 0.000 0.430 56 E N 1.293 121.497 120.200 0.007 0.000 2.049 56 E HA -0.100 4.250 4.350 -0.000 0.000 0.198 56 E C 2.662 179.312 176.600 0.083 0.000 1.007 56 E CA 1.342 57.769 56.400 0.046 0.000 0.809 56 E CB -0.676 29.046 29.700 0.036 0.000 0.749 56 E HN 0.457 nan 8.360 nan 0.000 0.450 57 S N 0.741 116.496 115.700 0.093 0.000 2.368 57 S HA -0.140 4.329 4.470 -0.000 0.000 0.225 57 S C 1.792 176.502 174.600 0.184 0.000 1.030 57 S CA 1.092 59.362 58.200 0.116 0.000 0.999 57 S CB -0.506 62.760 63.200 0.110 0.000 0.844 57 S HN 0.291 nan 8.310 nan 0.000 0.459 58 F N 2.729 122.709 119.950 0.050 0.000 2.095 58 F HA -0.148 4.378 4.527 -0.000 0.000 0.298 58 F C 2.390 178.319 175.800 0.215 0.000 1.104 58 F CA 1.575 59.612 58.000 0.062 0.000 1.232 58 F CB -0.161 38.747 39.000 -0.153 0.000 0.987 58 F HN 0.067 nan 8.300 nan 0.000 0.475 59 E N 0.059 120.427 120.200 0.279 0.000 2.152 59 E HA -0.163 4.186 4.350 -0.000 0.000 0.192 59 E C 1.808 178.457 176.600 0.082 0.000 0.983 59 E CA 1.165 57.679 56.400 0.190 0.000 0.818 59 E CB -0.479 29.357 29.700 0.227 0.000 0.758 59 E HN 0.492 nan 8.360 nan 0.000 0.467 60 D N 0.585 121.029 120.400 0.073 0.000 2.178 60 D HA -0.075 4.565 4.640 -0.000 0.000 0.202 60 D C 1.906 178.200 176.300 -0.010 0.000 0.974 60 D CA 0.481 54.501 54.000 0.034 0.000 0.841 60 D CB -0.080 40.743 40.800 0.039 0.000 0.953 60 D HN 0.123 nan 8.370 nan 0.000 0.478 61 L N -0.457 120.743 121.223 -0.038 0.000 2.478 61 L HA 0.123 4.463 4.340 -0.000 0.000 0.223 61 L C 0.947 177.696 176.870 -0.202 0.000 1.140 61 L CA 0.464 55.221 54.840 -0.138 0.000 0.842 61 L CB -0.079 41.834 42.059 -0.242 0.000 0.953 61 L HN 0.107 nan 8.230 nan 0.000 0.452 62 G N 0.075 108.785 108.800 -0.149 0.000 2.473 62 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.289 62 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.289 62 G C -0.297 174.464 174.900 -0.231 0.000 1.084 62 G CA -0.408 44.612 45.100 -0.133 0.000 1.215 62 G HN 0.393 nan 8.290 nan 0.000 0.527 63 H N 0.546 119.413 119.070 -0.338 0.000 2.707 63 H HA 0.509 5.065 4.556 -0.000 0.000 0.359 63 H C 1.424 176.662 175.328 -0.150 0.000 1.113 63 H CA 0.876 56.713 56.048 -0.352 0.000 1.422 63 H CB 0.985 30.252 29.762 -0.826 0.000 1.443 63 H HN 0.654 nan 8.280 nan 0.000 0.591 64 S N 2.615 118.333 115.700 0.029 0.000 2.624 64 S HA 0.113 4.582 4.470 -0.000 0.000 0.263 64 S C -1.658 172.991 174.600 0.081 0.000 1.287 64 S CA -1.156 57.069 58.200 0.041 0.000 0.990 64 S CB 1.186 64.404 63.200 0.031 0.000 0.950 64 S HN 0.439 nan 8.310 nan 0.000 0.561 65 P HA -0.032 nan 4.420 nan 0.000 0.220 65 P C 0.619 177.959 177.300 0.067 0.000 1.148 65 P CA 1.029 64.167 63.100 0.063 0.000 0.803 65 P CB -0.029 31.695 31.700 0.039 0.000 0.782 66 D N -0.694 119.746 120.400 0.067 0.000 2.183 66 D HA -0.044 4.596 4.640 -0.000 0.000 0.203 66 D C 1.931 178.289 176.300 0.097 0.000 0.969 66 D CA 1.149 55.190 54.000 0.069 0.000 0.842 66 D CB -0.290 40.549 40.800 0.064 0.000 0.957 66 D HN 0.100 nan 8.370 nan 0.000 0.484 67 A N 1.300 124.202 122.820 0.137 0.000 1.898 67 A HA -0.136 4.184 4.320 -0.000 0.000 0.216 67 A C 2.193 179.887 177.584 0.183 0.000 1.181 67 A CA 0.853 53.007 52.037 0.195 0.000 0.620 67 A CB -0.342 18.824 19.000 0.278 0.000 0.819 67 A HN 0.073 nan 8.150 nan 0.000 0.442 68 R N -0.326 120.291 120.500 0.195 0.000 2.096 68 R HA -0.095 4.245 4.340 -0.000 0.000 0.235 68 R C 2.043 178.359 176.300 0.026 0.000 1.127 68 R CA 1.340 57.524 56.100 0.140 0.000 0.968 68 R CB -0.225 30.157 30.300 0.137 0.000 0.861 68 R HN 0.573 nan 8.270 nan 0.000 0.440 69 E N 0.466 120.684 120.200 0.030 0.000 2.106 69 E HA -0.167 4.182 4.350 -0.000 0.000 0.192 69 E C 2.004 178.587 176.600 -0.028 0.000 0.984 69 E CA 1.114 57.513 56.400 -0.002 0.000 0.806 69 E CB -0.035 29.670 29.700 0.009 0.000 0.750 69 E HN 0.397 nan 8.360 nan 0.000 0.458 70 M N 0.430 120.021 119.600 -0.016 0.000 2.279 70 M HA -0.153 4.327 4.480 -0.000 0.000 0.264 70 M C 2.369 178.614 176.300 -0.093 0.000 1.062 70 M CA 0.984 56.256 55.300 -0.048 0.000 1.099 70 M CB -0.316 32.274 32.600 -0.016 0.000 1.394 70 M HN 0.112 nan 8.290 nan 0.000 0.426 71 L N 0.112 121.268 121.223 -0.110 0.000 2.079 71 L HA -0.249 4.091 4.340 -0.000 0.000 0.210 71 L C 2.374 179.254 176.870 0.017 0.000 1.081 71 L CA 1.392 56.133 54.840 -0.165 0.000 0.752 71 L CB -0.504 41.310 42.059 -0.409 0.000 0.896 71 L HN 0.251 nan 8.230 nan 0.000 0.433 72 K N 0.005 120.391 120.400 -0.023 0.000 2.173 72 K HA -0.249 4.071 4.320 -0.000 0.000 0.207 72 K C 1.944 178.514 176.600 -0.050 0.000 1.046 72 K CA 1.604 57.890 56.287 -0.002 0.000 0.929 72 K CB -0.042 32.428 32.500 -0.050 0.000 0.720 72 K HN 0.526 nan 8.250 nan 0.000 0.453 73 Q N -1.395 118.248 119.800 -0.262 0.000 2.451 73 Q HA -0.066 4.274 4.340 -0.000 0.000 0.206 73 Q C 0.469 176.148 176.000 -0.534 0.000 0.947 73 Q CA 0.774 56.314 55.803 -0.438 0.000 0.937 73 Q CB 0.195 28.563 28.738 -0.618 0.000 1.025 73 Q HN 0.385 nan 8.270 nan 0.000 0.511 74 Y N -1.424 118.932 120.300 0.093 0.000 2.481 74 Y HA 0.150 4.700 4.550 -0.000 0.000 0.247 74 Y C 0.078 176.062 175.900 0.140 0.000 1.151 74 Y CA -1.505 56.659 58.100 0.107 0.000 1.238 74 Y CB 0.131 38.637 38.460 0.076 0.000 1.179 74 Y HN 0.106 nan 8.280 nan 0.000 0.524 75 Y N 3.155 123.515 120.300 0.100 0.000 2.650 75 Y HA 0.131 4.681 4.550 -0.000 0.000 0.331 75 Y C 1.041 176.786 175.900 -0.259 0.000 1.165 75 Y CA -0.709 57.243 58.100 -0.245 0.000 1.473 75 Y CB 0.323 38.674 38.460 -0.182 0.000 1.224 75 Y HN 0.271 nan 8.280 nan 0.000 0.533 76 I N 2.712 122.768 120.570 -0.856 0.000 4.327 76 I HA 0.710 4.879 4.170 -0.000 0.000 0.331 76 I C 0.631 176.278 176.117 -0.783 0.000 1.348 76 I CA 0.293 61.144 61.300 -0.750 0.000 1.152 76 I CB 0.496 38.144 38.000 -0.585 0.000 1.151 76 I HN 0.710 nan 8.210 nan 0.000 0.410 77 G N 0.345 108.499 108.800 -1.077 0.000 2.320 77 G HA2 0.240 4.200 3.960 -0.000 0.000 0.297 77 G HA3 0.240 4.200 3.960 -0.000 0.000 0.297 77 G C -2.373 172.367 174.900 -0.266 0.000 1.344 77 G CA -0.643 44.106 45.100 -0.586 0.000 0.851 77 G HN 0.003 nan 8.290 nan 0.000 0.567 78 D N -0.760 119.533 120.400 -0.179 0.000 2.272 78 D HA 0.577 5.216 4.640 -0.000 0.000 0.247 78 D C 0.263 176.637 176.300 0.124 0.000 0.990 78 D CA -0.328 53.651 54.000 -0.035 0.000 0.931 78 D CB 2.092 42.813 40.800 -0.131 0.000 1.195 78 D HN 0.276 nan 8.370 nan 0.000 0.477 79 V N 2.021 122.037 119.914 0.171 0.000 2.583 79 V HA 0.007 4.126 4.120 -0.000 0.000 0.287 79 V C 0.739 177.018 176.094 0.309 0.000 1.051 79 V CA -0.368 62.072 62.300 0.233 0.000 1.010 79 V CB 0.781 32.704 31.823 0.168 0.000 0.988 79 V HN 0.521 nan 8.190 nan 0.000 0.478 80 H N 7.592 126.798 119.070 0.227 0.000 3.094 80 H HA 0.013 4.569 4.556 -0.000 0.000 0.320 80 H C -1.660 173.708 175.328 0.066 0.000 1.000 80 H CA -1.106 55.018 56.048 0.126 0.000 1.413 80 H CB 1.513 31.309 29.762 0.057 0.000 1.405 80 H HN 0.398 nan 8.280 nan 0.000 0.586 81 P HA -0.183 nan 4.420 nan 0.000 0.216 81 P C 1.059 178.456 177.300 0.162 0.000 1.154 81 P CA 1.400 64.519 63.100 0.032 0.000 0.865 81 P CB 0.359 31.991 31.700 -0.114 0.000 0.789 82 N N -0.913 118.008 118.700 0.367 0.000 2.453 82 N HA -0.104 4.635 4.740 -0.000 0.000 0.183 82 N C 0.855 176.435 175.510 0.117 0.000 1.041 82 N CA 1.023 54.192 53.050 0.197 0.000 0.900 82 N CB -0.617 37.938 38.487 0.113 0.000 0.961 82 N HN 0.191 nan 8.380 nan 0.000 0.443 83 D N -0.447 120.043 120.400 0.150 0.000 2.360 83 D HA 0.063 4.703 4.640 -0.000 0.000 0.210 83 D C -0.153 176.203 176.300 0.093 0.000 1.047 83 D CA -0.056 54.004 54.000 0.099 0.000 0.854 83 D CB 0.302 41.169 40.800 0.112 0.000 0.936 83 D HN 0.032 nan 8.370 nan 0.000 0.514 84 L N 1.928 123.210 121.223 0.099 0.000 2.319 84 L HA 0.133 4.473 4.340 -0.000 0.000 0.280 84 L C 0.856 177.764 176.870 0.063 0.000 1.099 84 L CA -0.151 54.738 54.840 0.081 0.000 0.828 84 L CB 0.568 42.676 42.059 0.083 0.000 1.150 84 L HN -0.298 nan 8.230 nan 0.000 0.442 85 K N 3.519 123.951 120.400 0.055 0.000 2.149 85 K HA 0.299 4.619 4.320 -0.000 0.000 0.245 85 K C -1.552 175.073 176.600 0.042 0.000 1.024 85 K CA -1.276 55.038 56.287 0.044 0.000 0.899 85 K CB -0.052 32.472 32.500 0.040 0.000 1.038 85 K HN 0.463 nan 8.250 nan 0.000 0.496 86 P HA 0.000 nan 4.420 nan 0.000 0.216 86 P CA 0.000 63.120 63.100 0.033 0.000 0.800 86 P CB 0.000 31.716 31.700 0.027 0.000 0.726