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 1d1j_1_B DATA FIRST_RESID 2 DATA SEQUENCE GWQSYVDNLM CDGCCQEAAI VGYCDAKYVW AATAGGVFQS ITPIEIDMIV DATA SEQUENCE GKDREGFFTN GLTLGAKKCS VIRDSLYVDG DCTMDIRTKS QGGEPTYNVA DATA SEQUENCE VGRAGRALVI VMGKEGVHGG TLNKKAYELA LYLRRS 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 2 G C 0.000 174.907 174.900 0.011 0.000 0.946 2 G CA 0.000 45.047 45.100 -0.089 0.000 0.502 3 W N 0.272 121.731 121.300 0.265 0.000 2.421 3 W HA -0.008 4.652 4.660 0.000 0.000 0.270 3 W C 2.486 179.188 176.519 0.305 0.000 1.233 3 W CA 0.971 58.539 57.345 0.372 0.000 1.226 3 W CB 0.303 29.978 29.460 0.357 0.000 1.121 3 W HN 0.625 nan 8.180 nan 0.000 0.579 4 Q N 0.294 120.322 119.800 0.379 0.000 2.500 4 Q HA -0.116 4.224 4.340 0.000 0.000 0.213 4 Q C 2.109 178.216 176.000 0.179 0.000 0.974 4 Q CA 1.539 57.494 55.803 0.254 0.000 0.918 4 Q CB -0.267 28.576 28.738 0.176 0.000 0.980 4 Q HN 0.099 nan 8.270 nan 0.000 0.505 5 S N -1.561 114.226 115.700 0.145 0.000 2.425 5 S HA -0.035 4.435 4.470 0.000 0.000 0.225 5 S C 1.221 175.813 174.600 -0.014 0.000 1.024 5 S CA 0.412 58.611 58.200 -0.003 0.000 0.951 5 S CB -0.171 62.944 63.200 -0.141 0.000 0.796 5 S HN 0.586 nan 8.310 nan 0.000 0.498 6 Y N 1.503 121.900 120.300 0.161 0.000 2.286 6 Y HA -0.017 4.534 4.550 0.000 0.000 0.293 6 Y C 2.567 178.564 175.900 0.161 0.000 1.124 6 Y CA 1.151 59.365 58.100 0.190 0.000 1.178 6 Y CB -0.454 38.204 38.460 0.331 0.000 1.010 6 Y HN 0.309 nan 8.280 nan 0.000 0.536 7 V N -2.546 117.559 119.914 0.317 0.000 2.548 7 V HA -0.147 3.973 4.120 0.000 0.000 0.249 7 V C 1.307 177.485 176.094 0.141 0.000 1.055 7 V CA 2.062 64.491 62.300 0.216 0.000 1.065 7 V CB -0.356 31.591 31.823 0.207 0.000 0.681 7 V HN 0.201 nan 8.190 nan 0.000 0.462 8 D N 0.170 120.638 120.400 0.114 0.000 2.347 8 D HA -0.025 4.615 4.640 0.000 0.000 0.213 8 D C 1.927 178.253 176.300 0.044 0.000 0.985 8 D CA 0.816 54.855 54.000 0.064 0.000 0.879 8 D CB -0.141 40.687 40.800 0.047 0.000 0.919 8 D HN 0.654 nan 8.370 nan 0.000 0.526 9 N N 0.149 118.882 118.700 0.056 0.000 2.251 9 N HA 0.010 4.751 4.740 0.000 0.000 0.181 9 N C 1.793 177.334 175.510 0.050 0.000 1.019 9 N CA 0.137 53.206 53.050 0.031 0.000 0.862 9 N CB 0.278 38.780 38.487 0.024 0.000 0.992 9 N HN 0.037 nan 8.380 nan 0.000 0.429 10 L N 0.584 121.859 121.223 0.086 0.000 2.275 10 L HA -0.039 4.301 4.340 0.000 0.000 0.215 10 L C 1.748 178.648 176.870 0.049 0.000 1.119 10 L CA 0.485 55.371 54.840 0.078 0.000 0.790 10 L CB -0.074 42.048 42.059 0.106 0.000 0.919 10 L HN 0.287 nan 8.230 nan 0.000 0.443 11 M N -1.887 117.738 119.600 0.041 0.000 2.561 11 M HA -0.036 4.444 4.480 0.000 0.000 0.238 11 M C 2.051 178.355 176.300 0.007 0.000 1.131 11 M CA 0.392 55.703 55.300 0.018 0.000 1.046 11 M CB -1.170 31.439 32.600 0.015 0.000 1.532 11 M HN 0.322 nan 8.290 nan 0.000 0.497 12 C N 1.841 121.147 119.300 0.010 0.000 2.418 12 C HA -0.210 4.250 4.460 0.000 0.000 0.280 12 C C 2.253 177.241 174.990 -0.002 0.000 1.223 12 C CA 1.897 60.916 59.018 0.001 0.000 1.736 12 C CB -1.096 26.643 27.740 -0.001 0.000 2.056 12 C HN 0.673 nan 8.230 nan 0.000 0.459 13 D N 0.109 120.509 120.400 0.001 0.000 2.384 13 D HA 0.120 4.760 4.640 0.000 0.000 0.222 13 D C 1.498 177.795 176.300 -0.006 0.000 0.976 13 D CA 1.176 55.175 54.000 -0.001 0.000 0.915 13 D CB -0.755 40.048 40.800 0.004 0.000 0.896 13 D HN 0.630 nan 8.370 nan 0.000 0.523 14 G N -0.191 108.603 108.800 -0.009 0.000 2.189 14 G HA2 -0.422 3.538 3.960 0.000 0.000 0.267 14 G HA3 -0.422 3.538 3.960 0.000 0.000 0.267 14 G C 1.273 176.157 174.900 -0.026 0.000 0.975 14 G CA 0.819 45.908 45.100 -0.019 0.000 0.644 14 G HN 0.866 nan 8.290 nan 0.000 0.537 15 C N -0.790 118.498 119.300 -0.020 0.000 2.514 15 C HA 0.607 5.067 4.460 0.000 0.000 0.271 15 C C 1.670 176.637 174.990 -0.038 0.000 1.399 15 C CA -0.182 58.821 59.018 -0.026 0.000 1.765 15 C CB -1.326 26.407 27.740 -0.011 0.000 1.893 15 C HN 0.614 nan 8.230 nan 0.000 0.531 16 C N 1.930 121.208 119.300 -0.037 0.000 2.366 16 C HA 0.520 4.980 4.460 0.000 0.000 0.345 16 C C 1.443 176.375 174.990 -0.097 0.000 1.209 16 C CA -0.129 58.856 59.018 -0.054 0.000 2.050 16 C CB 1.360 29.091 27.740 -0.014 0.000 2.359 16 C HN 0.726 nan 8.230 nan 0.000 0.527 17 Q N 0.479 120.181 119.800 -0.164 0.000 2.317 17 Q HA 0.373 4.713 4.340 0.000 0.000 0.220 17 Q C -0.247 175.622 176.000 -0.218 0.000 0.873 17 Q CA 0.470 56.144 55.803 -0.215 0.000 0.936 17 Q CB 0.825 29.352 28.738 -0.351 0.000 1.105 17 Q HN 0.810 nan 8.270 nan 0.000 0.520 18 E N -0.201 119.873 120.200 -0.210 0.000 2.363 18 E HA 0.711 5.062 4.350 0.000 0.000 0.281 18 E C -1.909 174.699 176.600 0.014 0.000 0.953 18 E CA -0.687 55.579 56.400 -0.223 0.000 0.778 18 E CB 2.352 31.645 29.700 -0.677 0.000 1.220 18 E HN 0.264 nan 8.360 nan 0.000 0.431 19 A N 1.130 124.053 122.820 0.171 0.000 2.572 19 A HA 0.973 5.294 4.320 0.000 0.000 0.295 19 A C -1.671 176.092 177.584 0.299 0.000 1.072 19 A CA -0.107 52.090 52.037 0.268 0.000 0.691 19 A CB 1.993 21.084 19.000 0.152 0.000 1.291 19 A HN 0.647 nan 8.150 nan 0.000 0.404 20 A N 0.861 123.790 122.820 0.182 0.000 2.605 20 A HA 0.677 4.998 4.320 0.000 0.000 0.294 20 A C -1.726 175.817 177.584 -0.068 0.000 1.062 20 A CA -0.392 51.688 52.037 0.072 0.000 0.682 20 A CB 0.944 19.963 19.000 0.031 0.000 1.278 20 A HN 0.847 nan 8.150 nan 0.000 0.410 21 I N 2.042 122.560 120.570 -0.088 0.000 2.382 21 I HA 0.502 4.672 4.170 0.000 0.000 0.286 21 I C -0.686 175.126 176.117 -0.507 0.000 1.002 21 I CA -0.578 60.541 61.300 -0.302 0.000 1.135 21 I CB 0.936 38.794 38.000 -0.236 0.000 1.288 21 I HN 0.330 nan 8.210 nan 0.000 0.448 22 V N 4.792 124.273 119.914 -0.722 0.000 2.588 22 V HA 0.680 4.800 4.120 0.000 0.000 0.304 22 V C 0.617 176.018 176.094 -1.156 0.000 1.042 22 V CA -0.723 61.095 62.300 -0.804 0.000 0.877 22 V CB 2.028 33.583 31.823 -0.446 0.000 0.996 22 V HN 0.864 nan 8.190 nan 0.000 0.425 23 G N 2.002 109.945 108.800 -1.428 0.000 2.444 23 G HA2 0.418 4.378 3.960 0.000 0.000 0.268 23 G HA3 0.418 4.378 3.960 0.000 0.000 0.268 23 G C -0.259 174.457 174.900 -0.307 0.000 1.203 23 G CA -0.040 44.492 45.100 -0.946 0.000 0.835 23 G HN 1.046 nan 8.290 nan 0.000 0.543 24 Y N -1.533 118.575 120.300 -0.319 0.000 2.563 24 Y HA 0.404 4.954 4.550 0.000 0.000 0.250 24 Y C 1.179 177.024 175.900 -0.091 0.000 1.126 24 Y CA -0.982 57.008 58.100 -0.183 0.000 1.231 24 Y CB -0.691 37.670 38.460 -0.164 0.000 1.288 24 Y HN 0.411 nan 8.280 nan 0.000 0.537 25 C N 0.782 119.819 119.300 -0.437 0.000 3.120 25 C HA 0.155 4.615 4.460 0.000 0.000 0.097 25 C C 2.080 176.980 174.990 -0.151 0.000 2.320 25 C CA 0.751 59.566 59.018 -0.339 0.000 1.403 25 C CB -0.218 27.274 27.740 -0.413 0.000 2.276 25 C HN 0.436 nan 8.230 nan 0.000 0.375 26 D N 1.264 121.597 120.400 -0.112 0.000 2.103 26 D HA 0.001 4.641 4.640 0.000 0.000 0.199 26 D C 1.116 177.380 176.300 -0.060 0.000 0.978 26 D CA 1.336 55.302 54.000 -0.057 0.000 0.829 26 D CB -0.505 40.272 40.800 -0.037 0.000 0.981 26 D HN 0.457 nan 8.370 nan 0.000 0.464 27 A N 1.067 123.824 122.820 -0.104 0.000 3.135 27 A HA 0.067 4.387 4.320 0.000 0.000 0.253 27 A C 0.607 177.823 177.584 -0.614 0.000 1.638 27 A CA -0.253 51.564 52.037 -0.367 0.000 1.295 27 A CB -0.699 18.130 19.000 -0.285 0.000 1.106 27 A HN -0.057 nan 8.150 nan 0.000 0.648 28 K N 1.819 122.005 120.400 -0.356 0.000 2.199 28 K HA 0.254 4.574 4.320 0.000 0.000 0.226 28 K C -1.159 175.385 176.600 -0.093 0.000 1.237 28 K CA 0.208 56.377 56.287 -0.197 0.000 1.170 28 K CB -0.475 32.002 32.500 -0.040 0.000 1.418 28 K HN 0.679 nan 8.250 nan 0.000 0.255 29 Y N -2.928 117.451 120.300 0.132 0.000 2.713 29 Y HA 0.255 4.805 4.550 0.000 0.000 0.335 29 Y C -0.770 175.192 175.900 0.104 0.000 1.222 29 Y CA -1.605 56.560 58.100 0.108 0.000 1.061 29 Y CB 0.318 38.858 38.460 0.134 0.000 1.314 29 Y HN -0.228 nan 8.280 nan 0.000 0.453 30 V N 2.194 122.298 119.914 0.317 0.000 2.485 30 V HA -0.100 4.020 4.120 0.000 0.000 0.287 30 V C -0.032 176.336 176.094 0.457 0.000 1.022 30 V CA 0.248 62.670 62.300 0.203 0.000 1.067 30 V CB 0.039 31.949 31.823 0.146 0.000 0.967 30 V HN 0.853 nan 8.190 nan 0.000 0.479 31 W N 3.173 124.504 121.300 0.052 0.000 2.539 31 W HA 0.493 5.153 4.660 0.000 0.000 0.281 31 W C 0.828 177.428 176.519 0.135 0.000 1.220 31 W CA 0.303 57.690 57.345 0.071 0.000 1.332 31 W CB -0.238 29.099 29.460 -0.205 0.000 1.095 31 W HN 0.649 nan 8.180 nan 0.000 0.571 32 A N -0.793 122.220 122.820 0.321 0.000 2.589 32 A HA 0.804 5.124 4.320 0.000 0.000 0.296 32 A C -1.448 176.252 177.584 0.192 0.000 1.062 32 A CA -0.115 52.086 52.037 0.273 0.000 0.686 32 A CB 0.863 20.079 19.000 0.360 0.000 1.282 32 A HN 0.244 nan 8.150 nan 0.000 0.404 33 A N 0.454 123.380 122.820 0.176 0.000 2.604 33 A HA 0.842 5.162 4.320 0.000 0.000 0.295 33 A C -0.140 177.527 177.584 0.137 0.000 1.067 33 A CA 0.100 52.238 52.037 0.168 0.000 0.683 33 A CB 0.756 19.860 19.000 0.173 0.000 1.281 33 A HN 2.110 nan 8.150 nan 0.000 0.407 34 T N 0.611 115.241 114.554 0.126 0.000 2.834 34 T HA 0.563 4.913 4.350 0.000 0.000 0.298 34 T C 0.561 175.288 174.700 0.045 0.000 0.966 34 T CA 0.261 62.403 62.100 0.070 0.000 1.141 34 T CB 0.765 69.654 68.868 0.035 0.000 0.905 34 T HN 1.884 nan 8.240 nan 0.000 0.535 35 A N 2.513 125.354 122.820 0.036 0.000 2.462 35 A HA 0.571 4.891 4.320 0.000 0.000 0.243 35 A C 1.634 179.218 177.584 -0.000 0.000 1.076 35 A CA 0.050 52.102 52.037 0.025 0.000 0.773 35 A CB -0.959 18.057 19.000 0.026 0.000 1.010 35 A HN 2.285 nan 8.150 nan 0.000 0.493 36 G N 0.938 109.738 108.800 -0.000 0.000 2.175 36 G HA2 0.054 4.014 3.960 0.000 0.000 0.244 36 G HA3 0.054 4.014 3.960 0.000 0.000 0.244 36 G C 0.766 175.643 174.900 -0.039 0.000 0.982 36 G CA 0.483 45.573 45.100 -0.017 0.000 0.641 36 G HN 1.930 nan 8.290 nan 0.000 0.527 37 G N -1.251 107.521 108.800 -0.047 0.000 2.552 37 G HA2 0.674 4.635 3.960 0.000 0.000 0.324 37 G HA3 0.674 4.635 3.960 0.000 0.000 0.324 37 G C 1.279 176.152 174.900 -0.046 0.000 1.217 37 G CA 0.474 45.513 45.100 -0.101 0.000 0.989 37 G HN 1.285 nan 8.290 nan 0.000 0.490 38 V N -2.116 117.753 119.914 -0.075 0.000 2.809 38 V HA 0.005 4.125 4.120 0.000 0.000 0.256 38 V C 2.058 178.272 176.094 0.199 0.000 1.080 38 V CA 1.266 63.592 62.300 0.042 0.000 1.102 38 V CB -0.973 30.878 31.823 0.047 0.000 0.705 38 V HN 0.463 nan 8.190 nan 0.000 0.475 39 F N 1.547 121.496 119.950 -0.002 0.000 2.202 39 F HA -0.083 4.444 4.527 0.000 0.000 0.301 39 F C 2.626 178.432 175.800 0.009 0.000 1.082 39 F CA 1.489 59.486 58.000 -0.005 0.000 1.313 39 F CB -1.277 37.715 39.000 -0.012 0.000 1.024 39 F HN 0.320 nan 8.300 nan 0.000 0.495 40 Q N -0.728 119.197 119.800 0.208 0.000 2.226 40 Q HA -0.120 4.220 4.340 0.000 0.000 0.204 40 Q C 1.597 177.662 176.000 0.109 0.000 0.975 40 Q CA 1.514 57.398 55.803 0.135 0.000 0.866 40 Q CB -0.288 28.508 28.738 0.097 0.000 0.915 40 Q HN 0.211 nan 8.270 nan 0.000 0.440 41 S N 0.271 116.035 115.700 0.108 0.000 2.614 41 S HA 0.208 4.678 4.470 0.000 0.000 0.230 41 S C 0.381 175.027 174.600 0.076 0.000 0.952 41 S CA -0.219 58.031 58.200 0.083 0.000 0.949 41 S CB 0.105 63.347 63.200 0.070 0.000 0.786 41 S HN 0.220 nan 8.310 nan 0.000 0.478 42 I N 3.694 124.309 120.570 0.074 0.000 2.598 42 I HA 0.024 4.194 4.170 0.000 0.000 0.284 42 I C 1.085 177.227 176.117 0.042 0.000 1.140 42 I CA 0.019 61.339 61.300 0.034 0.000 1.420 42 I CB 0.472 38.451 38.000 -0.034 0.000 1.387 42 I HN 0.175 nan 8.210 nan 0.000 0.553 43 T N 3.237 117.813 114.554 0.037 0.000 2.934 43 T HA 0.338 4.688 4.350 0.000 0.000 0.283 43 T C -1.954 172.771 174.700 0.043 0.000 1.005 43 T CA -2.010 60.119 62.100 0.049 0.000 1.041 43 T CB 1.724 70.618 68.868 0.044 0.000 1.042 43 T HN 0.266 nan 8.240 nan 0.000 0.505 44 P HA -0.022 nan 4.420 nan 0.000 0.219 44 P C 1.477 178.801 177.300 0.039 0.000 1.146 44 P CA 0.536 63.670 63.100 0.057 0.000 0.808 44 P CB -0.052 31.697 31.700 0.081 0.000 0.779 45 I N -0.349 120.243 120.570 0.037 0.000 2.394 45 I HA -0.151 4.019 4.170 0.000 0.000 0.251 45 I C 1.940 178.073 176.117 0.026 0.000 1.136 45 I CA 1.566 62.885 61.300 0.031 0.000 1.425 45 I CB -1.304 36.714 38.000 0.029 0.000 1.079 45 I HN 0.146 nan 8.210 nan 0.000 0.425 46 E N 0.735 120.947 120.200 0.019 0.000 2.158 46 E HA -0.071 4.279 4.350 0.000 0.000 0.191 46 E C 2.336 178.930 176.600 -0.011 0.000 0.982 46 E CA 0.743 57.147 56.400 0.006 0.000 0.823 46 E CB 0.073 29.772 29.700 -0.002 0.000 0.766 46 E HN 0.439 nan 8.360 nan 0.000 0.468 47 I N 1.570 122.132 120.570 -0.015 0.000 2.394 47 I HA -0.217 3.953 4.170 0.000 0.000 0.251 47 I C 1.754 177.878 176.117 0.012 0.000 1.136 47 I CA 0.777 62.058 61.300 -0.031 0.000 1.425 47 I CB -0.187 37.795 38.000 -0.030 0.000 1.079 47 I HN -0.009 nan 8.210 nan 0.000 0.425 48 D N 0.698 121.118 120.400 0.033 0.000 2.117 48 D HA -0.206 4.434 4.640 0.000 0.000 0.197 48 D C 2.041 178.380 176.300 0.065 0.000 0.987 48 D CA 1.362 55.394 54.000 0.052 0.000 0.829 48 D CB -0.122 40.702 40.800 0.041 0.000 0.961 48 D HN 0.206 nan 8.370 nan 0.000 0.460 49 M N 0.610 120.248 119.600 0.064 0.000 2.117 49 M HA -0.070 4.411 4.480 0.000 0.000 0.262 49 M C 1.947 178.373 176.300 0.210 0.000 1.065 49 M CA 1.107 56.474 55.300 0.112 0.000 1.114 49 M CB -0.435 32.229 32.600 0.107 0.000 1.361 49 M HN -0.062 nan 8.290 nan 0.000 0.408 50 I N -0.541 120.090 120.570 0.102 0.000 2.127 50 I HA -0.248 3.922 4.170 0.000 0.000 0.241 50 I C 1.902 178.073 176.117 0.089 0.000 1.075 50 I CA 1.720 63.038 61.300 0.029 0.000 1.334 50 I CB -0.678 37.247 38.000 -0.126 0.000 1.040 50 I HN 0.319 nan 8.210 nan 0.000 0.405 51 V N -1.004 118.951 119.914 0.068 0.000 3.633 51 V HA 0.356 4.476 4.120 0.000 0.000 0.283 51 V C 1.072 177.328 176.094 0.270 0.000 1.305 51 V CA -0.099 62.297 62.300 0.160 0.000 1.153 51 V CB -1.375 30.515 31.823 0.111 0.000 0.950 51 V HN 0.229 nan 8.190 nan 0.000 0.432 52 G N -0.018 108.895 108.800 0.188 0.000 2.664 52 G HA2 0.350 4.310 3.960 0.000 0.000 0.242 52 G HA3 0.350 4.310 3.960 0.000 0.000 0.242 52 G C 0.942 175.884 174.900 0.069 0.000 1.225 52 G CA 0.259 45.418 45.100 0.099 0.000 0.849 52 G HN 0.685 nan 8.290 nan 0.000 0.581 53 K N -0.304 120.090 120.400 -0.009 0.000 2.217 53 K HA 0.014 4.334 4.320 0.000 0.000 0.202 53 K C 1.191 177.760 176.600 -0.052 0.000 1.051 53 K CA 1.395 57.652 56.287 -0.051 0.000 0.952 53 K CB -0.281 32.182 32.500 -0.061 0.000 0.736 53 K HN 0.610 nan 8.250 nan 0.000 0.453 54 D N 0.861 121.209 120.400 -0.087 0.000 2.402 54 D HA 0.075 4.715 4.640 0.000 0.000 0.235 54 D C 0.196 176.307 176.300 -0.313 0.000 1.226 54 D CA -0.391 53.515 54.000 -0.157 0.000 0.918 54 D CB 0.631 41.331 40.800 -0.167 0.000 1.043 54 D HN 0.081 nan 8.370 nan 0.000 0.506 55 R N 2.620 123.012 120.500 -0.179 0.000 2.320 55 R HA 0.114 4.454 4.340 0.000 0.000 0.211 55 R C 0.732 176.982 176.300 -0.085 0.000 0.931 55 R CA 0.143 56.175 56.100 -0.114 0.000 1.071 55 R CB 0.148 30.567 30.300 0.198 0.000 1.025 55 R HN 0.573 nan 8.270 nan 0.000 0.495 56 E N -1.085 118.995 120.200 -0.200 0.000 2.421 56 E HA 0.117 4.467 4.350 0.000 0.000 0.209 56 E C 1.684 178.259 176.600 -0.043 0.000 0.871 56 E CA 0.398 56.822 56.400 0.040 0.000 1.064 56 E CB 0.278 29.987 29.700 0.014 0.000 1.075 56 E HN 0.262 nan 8.360 nan 0.000 0.513 57 G N 2.235 110.859 108.800 -0.293 0.000 2.491 57 G HA2 -0.294 3.666 3.960 0.000 0.000 0.218 57 G HA3 -0.294 3.666 3.960 0.000 0.000 0.218 57 G C 1.384 176.240 174.900 -0.073 0.000 1.180 57 G CA 1.324 46.309 45.100 -0.192 0.000 0.774 57 G HN 0.309 nan 8.290 nan 0.000 0.562 58 F N -0.639 119.309 119.950 -0.004 0.000 2.546 58 F HA 0.325 4.852 4.527 0.000 0.000 0.298 58 F C 1.862 177.582 175.800 -0.134 0.000 1.120 58 F CA -0.696 57.243 58.000 -0.101 0.000 1.456 58 F CB -1.100 37.781 39.000 -0.198 0.000 1.088 58 F HN 0.078 nan 8.300 nan 0.000 0.572 59 F N 1.191 121.389 119.950 0.414 0.000 2.270 59 F HA -0.023 4.505 4.527 0.000 0.000 0.295 59 F C 2.409 178.281 175.800 0.119 0.000 1.087 59 F CA 1.633 59.776 58.000 0.239 0.000 1.365 59 F CB -0.961 38.162 39.000 0.205 0.000 1.056 59 F HN -0.069 nan 8.300 nan 0.000 0.506 60 T N -0.558 114.158 114.554 0.271 0.000 2.851 60 T HA -0.100 4.250 4.350 0.000 0.000 0.262 60 T C 1.264 176.028 174.700 0.107 0.000 1.043 60 T CA 1.638 63.828 62.100 0.150 0.000 1.140 60 T CB -0.345 68.581 68.868 0.097 0.000 0.872 60 T HN 0.216 nan 8.240 nan 0.000 0.446 61 N N 0.030 118.789 118.700 0.097 0.000 2.220 61 N HA 0.431 5.171 4.740 0.000 0.000 0.195 61 N C 0.785 176.335 175.510 0.067 0.000 1.123 61 N CA 0.177 53.268 53.050 0.068 0.000 0.874 61 N CB 0.926 39.443 38.487 0.049 0.000 0.995 61 N HN 0.470 nan 8.380 nan 0.000 0.498 62 G N 0.668 109.520 108.800 0.086 0.000 2.725 62 G HA2 -0.044 3.916 3.960 0.000 0.000 0.220 62 G HA3 -0.044 3.916 3.960 0.000 0.000 0.220 62 G C -1.133 173.804 174.900 0.061 0.000 1.357 62 G CA -0.201 44.930 45.100 0.052 0.000 0.866 62 G HN 0.392 nan 8.290 nan 0.000 0.548 63 L N -3.438 117.796 121.223 0.018 0.000 2.479 63 L HA 1.003 5.343 4.340 0.000 0.000 0.255 63 L C 0.197 177.070 176.870 0.005 0.000 1.026 63 L CA -0.036 54.816 54.840 0.020 0.000 0.842 63 L CB 1.614 43.668 42.059 -0.008 0.000 1.444 63 L HN 1.776 nan 8.230 nan 0.000 0.409 64 T N -0.587 113.974 114.554 0.012 0.000 2.893 64 T HA 0.833 5.183 4.350 0.000 0.000 0.291 64 T C -0.715 173.995 174.700 0.018 0.000 1.028 64 T CA -0.557 61.555 62.100 0.020 0.000 0.995 64 T CB 1.459 70.344 68.868 0.028 0.000 1.051 64 T HN 0.725 nan 8.240 nan 0.000 0.470 65 L N 2.312 123.563 121.223 0.047 0.000 2.372 65 L HA 0.608 4.948 4.340 0.000 0.000 0.273 65 L C 1.069 178.014 176.870 0.126 0.000 0.989 65 L CA -0.682 54.199 54.840 0.068 0.000 0.841 65 L CB 1.476 43.603 42.059 0.114 0.000 1.225 65 L HN 1.210 nan 8.230 nan 0.000 0.414 66 G N 3.062 111.921 108.800 0.100 0.000 2.283 66 G HA2 -0.104 3.857 3.960 0.000 0.000 0.280 66 G HA3 -0.104 3.857 3.960 0.000 0.000 0.280 66 G C 0.923 175.868 174.900 0.075 0.000 1.029 66 G CA 0.479 45.641 45.100 0.104 0.000 0.840 66 G HN 1.532 nan 8.290 nan 0.000 0.505 67 A N -2.513 120.343 122.820 0.058 0.000 3.601 67 A HA -0.211 4.110 4.320 0.000 0.000 0.266 67 A C 1.137 178.747 177.584 0.045 0.000 1.077 67 A CA 2.265 54.329 52.037 0.045 0.000 1.228 67 A CB -1.260 17.763 19.000 0.039 0.000 1.099 67 A HN 1.146 nan 8.150 nan 0.000 0.916 68 K N 1.078 121.513 120.400 0.058 0.000 2.349 68 K HA 0.321 4.641 4.320 0.000 0.000 0.289 68 K C -0.054 176.574 176.600 0.046 0.000 1.064 68 K CA 0.022 56.343 56.287 0.056 0.000 0.947 68 K CB 0.494 33.039 32.500 0.077 0.000 1.007 68 K HN 0.454 nan 8.250 nan 0.000 0.478 69 K N 2.131 122.551 120.400 0.032 0.000 2.412 69 K HA 0.084 4.404 4.320 0.000 0.000 0.281 69 K C -0.183 176.428 176.600 0.018 0.000 1.027 69 K CA 0.055 56.356 56.287 0.023 0.000 0.989 69 K CB 0.391 32.901 32.500 0.017 0.000 0.935 69 K HN 0.473 nan 8.250 nan 0.000 0.475 70 C N 1.156 120.460 119.300 0.008 0.000 3.171 70 C HA 0.670 5.130 4.460 0.000 0.000 0.308 70 C C -0.640 174.334 174.990 -0.027 0.000 1.334 70 C CA -1.047 57.966 59.018 -0.007 0.000 1.473 70 C CB 1.998 29.729 27.740 -0.014 0.000 1.866 70 C HN 0.907 nan 8.230 nan 0.000 0.465 71 S N 0.139 115.816 115.700 -0.040 0.000 2.513 71 S HA 0.773 5.243 4.470 0.000 0.000 0.299 71 S C -1.106 173.423 174.600 -0.119 0.000 1.087 71 S CA -0.570 57.601 58.200 -0.049 0.000 1.012 71 S CB 1.184 64.382 63.200 -0.002 0.000 1.044 71 S HN 0.568 nan 8.310 nan 0.000 0.485 72 V N 4.219 123.995 119.914 -0.229 0.000 2.406 72 V HA 0.189 4.309 4.120 0.000 0.000 0.272 72 V C 0.855 176.866 176.094 -0.139 0.000 1.043 72 V CA -0.620 61.434 62.300 -0.410 0.000 0.915 72 V CB 0.378 31.570 31.823 -1.052 0.000 0.988 72 V HN 0.880 nan 8.190 nan 0.000 0.466 73 I N 3.342 123.881 120.570 -0.052 0.000 2.296 73 I HA 0.148 4.318 4.170 0.000 0.000 0.242 73 I C 1.100 177.328 176.117 0.185 0.000 1.087 73 I CA 1.184 62.533 61.300 0.080 0.000 1.393 73 I CB -0.381 37.637 38.000 0.030 0.000 1.093 73 I HN 0.632 nan 8.210 nan 0.000 0.421 74 R N 1.074 121.634 120.500 0.100 0.000 2.584 74 R HA 0.287 4.627 4.340 0.000 0.000 0.276 74 R C -1.815 174.538 176.300 0.087 0.000 1.046 74 R CA -0.511 55.688 56.100 0.164 0.000 0.906 74 R CB 2.009 32.356 30.300 0.078 0.000 1.215 74 R HN -0.047 nan 8.270 nan 0.000 0.449 75 D N 1.648 122.189 120.400 0.235 0.000 2.392 75 D HA 0.300 4.940 4.640 0.000 0.000 0.228 75 D C -0.814 175.547 176.300 0.101 0.000 1.074 75 D CA -0.259 53.815 54.000 0.123 0.000 0.838 75 D CB 1.568 42.560 40.800 0.319 0.000 1.067 75 D HN 0.453 nan 8.370 nan 0.000 0.511 76 S N 3.040 118.747 115.700 0.012 0.000 2.952 76 S HA 0.065 4.535 4.470 0.000 0.000 0.251 76 S C 1.242 175.810 174.600 -0.053 0.000 1.021 76 S CA -0.402 57.804 58.200 0.009 0.000 1.067 76 S CB 0.179 63.381 63.200 0.002 0.000 1.002 76 S HN 0.435 nan 8.310 nan 0.000 0.574 77 L N 0.782 121.924 121.223 -0.136 0.000 2.046 77 L HA 0.037 4.377 4.340 0.000 0.000 0.208 77 L C 0.804 177.392 176.870 -0.470 0.000 1.077 77 L CA 2.043 56.656 54.840 -0.377 0.000 0.747 77 L CB -0.243 41.471 42.059 -0.574 0.000 0.896 77 L HN 0.431 nan 8.230 nan 0.000 0.432 78 Y N -1.864 118.449 120.300 0.022 0.000 2.612 78 Y HA 0.319 4.869 4.550 0.000 0.000 0.250 78 Y C 0.440 176.362 175.900 0.036 0.000 1.175 78 Y CA -0.938 57.178 58.100 0.028 0.000 1.205 78 Y CB -0.317 38.164 38.460 0.035 0.000 1.201 78 Y HN -0.064 nan 8.280 nan 0.000 0.532 79 V N -2.415 117.579 119.914 0.132 0.000 2.953 79 V HA 0.323 4.443 4.120 0.000 0.000 0.304 79 V C 0.264 176.408 176.094 0.082 0.000 1.073 79 V CA -1.187 61.174 62.300 0.102 0.000 1.064 79 V CB 0.881 32.750 31.823 0.076 0.000 1.047 79 V HN -0.001 nan 8.190 nan 0.000 0.478 80 D N 2.275 122.717 120.400 0.070 0.000 2.488 80 D HA 0.329 4.969 4.640 0.000 0.000 0.238 80 D C 1.365 177.702 176.300 0.061 0.000 1.138 80 D CA 1.741 55.779 54.000 0.062 0.000 0.873 80 D CB 0.813 41.643 40.800 0.049 0.000 1.183 80 D HN 1.416 nan 8.370 nan 0.000 0.458 81 G N 1.599 110.442 108.800 0.071 0.000 2.189 81 G HA2 -0.264 3.696 3.960 0.000 0.000 0.267 81 G HA3 -0.264 3.696 3.960 0.000 0.000 0.267 81 G C 0.340 175.322 174.900 0.136 0.000 0.975 81 G CA 0.697 45.851 45.100 0.090 0.000 0.644 81 G HN 0.626 nan 8.290 nan 0.000 0.537 82 D N -1.458 119.010 120.400 0.113 0.000 2.585 82 D HA 0.709 5.349 4.640 0.000 0.000 0.254 82 D C 0.681 177.031 176.300 0.083 0.000 1.067 82 D CA 0.157 54.239 54.000 0.137 0.000 1.090 82 D CB 1.601 42.439 40.800 0.063 0.000 1.408 82 D HN 0.716 nan 8.370 nan 0.000 0.554 83 C N -0.807 118.529 119.300 0.060 0.000 3.861 83 C HA 0.450 4.910 4.460 0.000 0.000 0.356 83 C C -0.028 174.904 174.990 -0.096 0.000 2.866 83 C CA -0.366 58.614 59.018 -0.062 0.000 1.551 83 C CB -1.419 26.279 27.740 -0.070 0.000 2.907 83 C HN 0.529 nan 8.230 nan 0.000 0.387 84 T N -1.847 112.672 114.554 -0.059 0.000 2.907 84 T HA 0.846 5.197 4.350 0.000 0.000 0.290 84 T C -0.878 173.752 174.700 -0.118 0.000 1.066 84 T CA -0.508 61.546 62.100 -0.077 0.000 1.012 84 T CB 2.141 71.010 68.868 0.002 0.000 1.184 84 T HN 0.381 nan 8.240 nan 0.000 0.522 85 M N 1.358 120.876 119.600 -0.137 0.000 2.378 85 M HA 0.359 4.839 4.480 0.000 0.000 0.289 85 M C -1.794 174.425 176.300 -0.135 0.000 1.136 85 M CA -0.708 54.490 55.300 -0.170 0.000 0.917 85 M CB 2.545 34.981 32.600 -0.274 0.000 1.669 85 M HN 0.649 nan 8.290 nan 0.000 0.461 86 D N 4.666 125.000 120.400 -0.111 0.000 2.427 86 D HA 0.567 5.207 4.640 0.000 0.000 0.226 86 D C -0.726 175.514 176.300 -0.100 0.000 1.076 86 D CA 0.047 54.004 54.000 -0.071 0.000 0.849 86 D CB 1.393 42.177 40.800 -0.027 0.000 1.052 86 D HN 0.405 nan 8.370 nan 0.000 0.515 87 I N 0.937 121.451 120.570 -0.092 0.000 2.910 87 I HA 0.499 4.669 4.170 0.000 0.000 0.310 87 I C 0.186 176.286 176.117 -0.028 0.000 1.043 87 I CA -0.954 60.286 61.300 -0.099 0.000 1.053 87 I CB 2.303 40.225 38.000 -0.129 0.000 1.242 87 I HN -0.041 nan 8.210 nan 0.000 0.452 88 R N 1.622 122.110 120.500 -0.021 0.000 2.522 88 R HA 0.346 4.687 4.340 0.000 0.000 0.283 88 R C -0.845 175.461 176.300 0.010 0.000 1.074 88 R CA -0.470 55.636 56.100 0.011 0.000 0.925 88 R CB 1.775 32.079 30.300 0.006 0.000 1.205 88 R HN 0.863 nan 8.270 nan 0.000 0.436 89 T N 0.736 115.311 114.554 0.035 0.000 2.856 89 T HA 0.207 4.558 4.350 0.000 0.000 0.306 89 T C 0.126 174.821 174.700 -0.010 0.000 1.062 89 T CA -0.317 61.800 62.100 0.029 0.000 1.083 89 T CB 0.874 69.784 68.868 0.069 0.000 0.984 89 T HN 0.445 nan 8.240 nan 0.000 0.542 90 K N 1.018 121.413 120.400 -0.008 0.000 2.098 90 K HA 0.454 4.774 4.320 0.000 0.000 0.258 90 K C -0.009 176.569 176.600 -0.037 0.000 0.973 90 K CA -0.651 55.624 56.287 -0.020 0.000 0.898 90 K CB 1.443 33.940 32.500 -0.006 0.000 1.057 90 K HN 0.623 nan 8.250 nan 0.000 0.447 91 S N 1.484 117.156 115.700 -0.047 0.000 2.452 91 S HA 0.162 4.632 4.470 0.000 0.000 0.284 91 S C -0.013 174.567 174.600 -0.033 0.000 1.171 91 S CA -0.440 57.725 58.200 -0.058 0.000 1.064 91 S CB 0.760 63.919 63.200 -0.069 0.000 0.967 91 S HN 0.598 nan 8.310 nan 0.000 0.484 92 Q N 2.885 122.669 119.800 -0.027 0.000 2.735 92 Q HA 0.555 4.895 4.340 0.000 0.000 0.380 92 Q C 0.925 176.916 176.000 -0.015 0.000 1.060 92 Q CA 0.055 55.850 55.803 -0.014 0.000 1.025 92 Q CB -0.390 28.344 28.738 -0.005 0.000 1.350 92 Q HN 1.629 nan 8.270 nan 0.000 0.424 93 G N -0.488 108.300 108.800 -0.020 0.000 2.456 93 G HA2 0.141 4.101 3.960 0.000 0.000 0.204 93 G HA3 0.141 4.101 3.960 0.000 0.000 0.204 93 G C 0.711 175.596 174.900 -0.025 0.000 1.193 93 G CA 0.028 45.118 45.100 -0.018 0.000 1.220 93 G HN 1.452 nan 8.290 nan 0.000 0.565 94 G N 1.198 109.985 108.800 -0.021 0.000 3.316 94 G HA2 0.524 4.484 3.960 0.000 0.000 0.255 94 G HA3 0.524 4.484 3.960 0.000 0.000 0.255 94 G C -0.152 174.728 174.900 -0.033 0.000 0.880 94 G CA 0.789 45.874 45.100 -0.025 0.000 1.956 94 G HN 0.627 nan 8.290 nan 0.000 0.634 95 E N 0.998 121.166 120.200 -0.053 0.000 2.314 95 E HA 0.409 4.759 4.350 0.000 0.000 0.272 95 E C -2.452 174.062 176.600 -0.143 0.000 0.884 95 E CA -1.638 54.714 56.400 -0.079 0.000 0.753 95 E CB 2.742 32.401 29.700 -0.070 0.000 1.213 95 E HN 0.120 nan 8.360 nan 0.000 0.432 96 P HA 0.097 nan 4.420 nan 0.000 0.277 96 P C -0.531 176.416 177.300 -0.588 0.000 1.240 96 P CA -0.499 62.414 63.100 -0.312 0.000 0.798 96 P CB 0.930 32.471 31.700 -0.266 0.000 0.979 97 T N -0.265 114.008 114.554 -0.468 0.000 2.902 97 T HA 0.529 4.879 4.350 0.000 0.000 0.280 97 T C -0.688 173.671 174.700 -0.569 0.000 0.992 97 T CA -0.303 61.519 62.100 -0.464 0.000 1.015 97 T CB 0.372 69.126 68.868 -0.189 0.000 1.044 97 T HN 0.269 nan 8.240 nan 0.000 0.520 98 Y N -0.146 120.143 120.300 -0.018 0.000 2.477 98 Y HA 0.475 5.025 4.550 -0.000 0.000 0.347 98 Y C 0.312 176.207 175.900 -0.008 0.000 0.981 98 Y CA -1.536 56.550 58.100 -0.022 0.000 1.033 98 Y CB 1.550 39.987 38.460 -0.039 0.000 1.245 98 Y HN 0.605 nan 8.280 nan 0.000 0.455 99 N N 0.912 119.709 118.700 0.161 0.000 2.513 99 N HA 0.553 5.293 4.740 0.000 0.000 0.274 99 N C -1.095 174.475 175.510 0.101 0.000 1.189 99 N CA -0.208 52.900 53.050 0.097 0.000 0.975 99 N CB 1.803 40.334 38.487 0.074 0.000 1.157 99 N HN 0.333 nan 8.380 nan 0.000 0.465 100 V N 0.054 120.014 119.914 0.077 0.000 2.841 100 V HA 0.759 4.879 4.120 0.000 0.000 0.310 100 V C -0.629 175.482 176.094 0.027 0.000 1.090 100 V CA -0.899 61.457 62.300 0.094 0.000 0.930 100 V CB 1.844 33.747 31.823 0.134 0.000 1.014 100 V HN 0.821 nan 8.190 nan 0.000 0.425 101 A N 3.403 126.235 122.820 0.020 0.000 2.414 101 A HA 0.921 5.241 4.320 0.000 0.000 0.306 101 A C -1.243 176.294 177.584 -0.078 0.000 1.054 101 A CA -0.582 51.438 52.037 -0.028 0.000 0.724 101 A CB 1.964 20.964 19.000 0.000 0.000 1.267 101 A HN 0.694 nan 8.150 nan 0.000 0.418 102 V N 1.176 121.013 119.914 -0.127 0.000 2.459 102 V HA 0.738 4.858 4.120 0.000 0.000 0.295 102 V C 0.633 176.629 176.094 -0.164 0.000 1.029 102 V CA -0.077 62.109 62.300 -0.188 0.000 0.874 102 V CB 1.825 33.495 31.823 -0.255 0.000 0.985 102 V HN 1.210 nan 8.190 nan 0.000 0.438 103 G N 3.411 112.107 108.800 -0.173 0.000 2.574 103 G HA2 0.559 4.519 3.960 0.000 0.000 0.306 103 G HA3 0.559 4.519 3.960 0.000 0.000 0.306 103 G C -0.651 174.118 174.900 -0.218 0.000 1.334 103 G CA -0.721 44.291 45.100 -0.147 0.000 0.954 103 G HN 0.629 nan 8.290 nan 0.000 0.500 104 R N 2.548 122.902 120.500 -0.244 0.000 2.196 104 R HA 0.604 4.944 4.340 0.000 0.000 0.340 104 R C 0.515 176.715 176.300 -0.166 0.000 1.043 104 R CA -0.246 55.675 56.100 -0.297 0.000 0.883 104 R CB 0.661 30.703 30.300 -0.430 0.000 1.078 104 R HN 0.576 nan 8.270 nan 0.000 0.462 105 A N 3.200 125.950 122.820 -0.117 0.000 2.621 105 A HA 0.494 4.814 4.320 0.000 0.000 0.267 105 A C 1.249 178.862 177.584 0.049 0.000 1.506 105 A CA 0.013 52.020 52.037 -0.049 0.000 0.873 105 A CB -0.362 18.598 19.000 -0.068 0.000 1.577 105 A HN 0.820 nan 8.150 nan 0.000 0.536 106 G N -0.945 107.883 108.800 0.047 0.000 2.587 106 G HA2 -0.175 3.785 3.960 0.000 0.000 0.217 106 G HA3 -0.175 3.785 3.960 0.000 0.000 0.217 106 G C 1.392 176.340 174.900 0.079 0.000 1.240 106 G CA 1.328 46.469 45.100 0.069 0.000 0.794 106 G HN 0.604 nan 8.290 nan 0.000 0.580 107 R N -0.288 120.233 120.500 0.035 0.000 2.476 107 R HA 0.518 4.858 4.340 0.000 0.000 0.276 107 R C 0.532 176.753 176.300 -0.132 0.000 0.941 107 R CA 0.233 56.267 56.100 -0.111 0.000 1.088 107 R CB 0.676 30.978 30.300 0.004 0.000 1.216 107 R HN 0.401 nan 8.270 nan 0.000 0.533 108 A N 0.523 123.274 122.820 -0.115 0.000 2.313 108 A HA 0.655 4.975 4.320 0.000 0.000 0.323 108 A C -1.434 175.962 177.584 -0.313 0.000 1.133 108 A CA -0.482 51.246 52.037 -0.516 0.000 0.847 108 A CB 1.209 19.716 19.000 -0.823 0.000 1.308 108 A HN 0.098 nan 8.150 nan 0.000 0.475 109 L N 0.811 121.725 121.223 -0.516 0.000 2.441 109 L HA 0.442 4.783 4.340 0.000 0.000 0.270 109 L C -0.873 175.755 176.870 -0.403 0.000 0.973 109 L CA -0.133 54.446 54.840 -0.435 0.000 0.842 109 L CB 1.806 43.594 42.059 -0.451 0.000 1.239 109 L HN 0.417 nan 8.230 nan 0.000 0.406 110 V N 5.938 125.675 119.914 -0.295 0.000 2.432 110 V HA 0.430 4.550 4.120 0.000 0.000 0.271 110 V C 0.195 176.167 176.094 -0.203 0.000 1.046 110 V CA -0.173 62.005 62.300 -0.203 0.000 0.945 110 V CB 0.946 32.704 31.823 -0.108 0.000 0.992 110 V HN 0.491 nan 8.190 nan 0.000 0.471 111 I N 6.189 126.629 120.570 -0.217 0.000 2.436 111 I HA 0.612 4.782 4.170 0.000 0.000 0.289 111 I C -0.498 175.602 176.117 -0.028 0.000 1.010 111 I CA -0.909 60.229 61.300 -0.270 0.000 1.098 111 I CB 2.047 39.658 38.000 -0.648 0.000 1.266 111 I HN 0.473 nan 8.210 nan 0.000 0.434 112 V N 3.694 123.668 119.914 0.100 0.000 2.656 112 V HA 0.640 4.760 4.120 0.000 0.000 0.307 112 V C -0.596 175.662 176.094 0.273 0.000 1.051 112 V CA -0.720 61.720 62.300 0.233 0.000 0.893 112 V CB 2.027 33.914 31.823 0.107 0.000 0.999 112 V HN 0.856 nan 8.190 nan 0.000 0.426 113 M N 4.118 123.846 119.600 0.213 0.000 2.181 113 M HA 0.725 5.205 4.480 0.000 0.000 0.323 113 M C 0.309 176.581 176.300 -0.046 0.000 1.004 113 M CA -0.192 55.142 55.300 0.056 0.000 0.941 113 M CB 1.326 33.804 32.600 -0.202 0.000 1.579 113 M HN 1.108 nan 8.290 nan 0.000 0.427 114 G N 4.031 112.825 108.800 -0.010 0.000 2.537 114 G HA2 0.357 4.317 3.960 0.000 0.000 0.273 114 G HA3 0.357 4.317 3.960 0.000 0.000 0.273 114 G C -0.595 174.235 174.900 -0.116 0.000 1.189 114 G CA -0.601 44.476 45.100 -0.037 0.000 0.881 114 G HN 0.752 nan 8.290 nan 0.000 0.535 115 K N 0.130 120.456 120.400 -0.122 0.000 2.140 115 K HA 0.491 4.812 4.320 0.000 0.000 0.237 115 K C 0.943 177.591 176.600 0.079 0.000 1.045 115 K CA 0.135 56.320 56.287 -0.170 0.000 0.896 115 K CB 0.146 32.578 32.500 -0.114 0.000 1.122 115 K HN 0.654 nan 8.250 nan 0.000 0.503 116 E N 0.044 120.378 120.200 0.224 0.000 2.414 116 E HA 0.212 4.562 4.350 0.000 0.000 0.263 116 E C 1.043 177.683 176.600 0.067 0.000 1.000 116 E CA 0.318 56.880 56.400 0.269 0.000 0.914 116 E CB -0.525 29.317 29.700 0.236 0.000 0.948 116 E HN 0.743 nan 8.360 nan 0.000 0.444 117 G N 0.565 109.373 108.800 0.013 0.000 2.267 117 G HA2 -0.273 3.688 3.960 0.000 0.000 0.257 117 G HA3 -0.273 3.688 3.960 0.000 0.000 0.257 117 G C 0.738 175.495 174.900 -0.240 0.000 0.998 117 G CA 0.255 45.297 45.100 -0.095 0.000 0.620 117 G HN 1.470 nan 8.290 nan 0.000 0.529 118 V N 4.336 124.167 119.914 -0.138 0.000 2.450 118 V HA 0.238 4.358 4.120 0.000 0.000 0.281 118 V C 1.079 177.095 176.094 -0.129 0.000 1.019 118 V CA -0.619 61.584 62.300 -0.162 0.000 1.062 118 V CB 0.289 32.080 31.823 -0.052 0.000 0.979 118 V HN 0.367 nan 8.190 nan 0.000 0.477 119 H N 3.840 122.925 119.070 0.026 0.000 2.771 119 H HA 0.072 4.629 4.556 0.000 0.000 0.364 119 H C 1.429 176.769 175.328 0.019 0.000 1.133 119 H CA 0.525 56.585 56.048 0.019 0.000 1.423 119 H CB 0.784 30.553 29.762 0.011 0.000 1.425 119 H HN 0.716 nan 8.280 nan 0.000 0.606 120 G N 1.611 110.502 108.800 0.151 0.000 2.432 120 G HA2 -0.234 3.727 3.960 0.000 0.000 0.219 120 G HA3 -0.234 3.727 3.960 0.000 0.000 0.219 120 G C 1.752 176.689 174.900 0.060 0.000 1.135 120 G CA 0.649 45.797 45.100 0.080 0.000 0.767 120 G HN 0.686 nan 8.290 nan 0.000 0.550 121 G N 0.189 109.027 108.800 0.062 0.000 2.432 121 G HA2 -0.117 3.843 3.960 0.000 0.000 0.219 121 G HA3 -0.117 3.843 3.960 0.000 0.000 0.219 121 G C 1.811 176.735 174.900 0.040 0.000 1.135 121 G CA 1.669 46.787 45.100 0.030 0.000 0.767 121 G HN 0.382 nan 8.290 nan 0.000 0.550 122 T N 1.459 116.056 114.554 0.072 0.000 2.708 122 T HA -0.038 4.312 4.350 0.000 0.000 0.266 122 T C 2.414 177.146 174.700 0.053 0.000 1.037 122 T CA 0.969 63.107 62.100 0.064 0.000 1.146 122 T CB -0.214 68.698 68.868 0.073 0.000 0.865 122 T HN 0.171 nan 8.240 nan 0.000 0.435 123 L N 1.461 122.715 121.223 0.052 0.000 2.093 123 L HA -0.053 4.287 4.340 0.000 0.000 0.208 123 L C 2.752 179.649 176.870 0.046 0.000 1.085 123 L CA 0.908 55.777 54.840 0.048 0.000 0.755 123 L CB -0.691 41.396 42.059 0.047 0.000 0.904 123 L HN 0.335 nan 8.230 nan 0.000 0.435 124 N N 0.670 119.393 118.700 0.037 0.000 2.120 124 N HA -0.196 4.544 4.740 0.000 0.000 0.188 124 N C 1.683 177.234 175.510 0.067 0.000 1.024 124 N CA 1.286 54.354 53.050 0.031 0.000 0.852 124 N CB 0.198 38.687 38.487 0.002 0.000 1.003 124 N HN 0.210 nan 8.380 nan 0.000 0.424 125 K N 1.247 121.682 120.400 0.060 0.000 2.296 125 K HA -0.025 4.295 4.320 0.000 0.000 0.200 125 K C 1.867 178.554 176.600 0.146 0.000 1.048 125 K CA 0.343 56.692 56.287 0.104 0.000 0.966 125 K CB -0.095 32.434 32.500 0.049 0.000 0.754 125 K HN 0.317 nan 8.250 nan 0.000 0.466 126 K N 1.019 121.477 120.400 0.097 0.000 2.025 126 K HA -0.043 4.277 4.320 0.000 0.000 0.207 126 K C 2.032 178.684 176.600 0.087 0.000 1.049 126 K CA 1.204 57.541 56.287 0.083 0.000 0.933 126 K CB -0.019 32.519 32.500 0.062 0.000 0.714 126 K HN 0.036 nan 8.250 nan 0.000 0.438 127 A N 0.180 123.047 122.820 0.078 0.000 1.898 127 A HA -0.171 4.149 4.320 0.000 0.000 0.216 127 A C 2.050 179.671 177.584 0.063 0.000 1.181 127 A CA 1.273 53.339 52.037 0.048 0.000 0.620 127 A CB -0.865 18.143 19.000 0.013 0.000 0.819 127 A HN 0.571 nan 8.150 nan 0.000 0.442 128 Y N 0.871 121.166 120.300 -0.008 0.000 2.128 128 Y HA -0.219 4.331 4.550 0.000 0.000 0.284 128 Y C 2.369 178.285 175.900 0.025 0.000 1.154 128 Y CA 2.239 60.337 58.100 -0.003 0.000 1.149 128 Y CB -0.075 38.383 38.460 -0.003 0.000 0.976 128 Y HN 0.312 nan 8.280 nan 0.000 0.505 129 E N 0.096 120.361 120.200 0.109 0.000 2.058 129 E HA -0.217 4.133 4.350 0.000 0.000 0.194 129 E C 2.198 178.812 176.600 0.023 0.000 0.997 129 E CA 1.372 57.800 56.400 0.046 0.000 0.801 129 E CB -0.741 29.024 29.700 0.110 0.000 0.746 129 E HN 0.489 nan 8.360 nan 0.000 0.450 130 L N 0.791 122.048 121.223 0.057 0.000 2.056 130 L HA -0.031 4.309 4.340 0.000 0.000 0.207 130 L C 2.184 179.097 176.870 0.071 0.000 1.078 130 L CA 1.905 56.817 54.840 0.120 0.000 0.749 130 L CB -0.725 41.412 42.059 0.130 0.000 0.901 130 L HN 0.035 nan 8.230 nan 0.000 0.433 131 A N -0.703 122.092 122.820 -0.041 0.000 1.902 131 A HA -0.203 4.117 4.320 0.000 0.000 0.217 131 A C 2.236 179.745 177.584 -0.125 0.000 1.181 131 A CA 1.901 53.879 52.037 -0.098 0.000 0.623 131 A CB -0.963 17.949 19.000 -0.147 0.000 0.818 131 A HN 0.466 nan 8.150 nan 0.000 0.443 132 L N -1.709 119.386 121.223 -0.214 0.000 2.046 132 L HA -0.133 4.207 4.340 0.000 0.000 0.208 132 L C 2.309 179.164 176.870 -0.025 0.000 1.077 132 L CA 2.306 57.021 54.840 -0.209 0.000 0.747 132 L CB -0.850 40.996 42.059 -0.355 0.000 0.896 132 L HN 0.522 nan 8.230 nan 0.000 0.432 133 Y N -0.182 120.077 120.300 -0.068 0.000 2.145 133 Y HA -0.232 4.318 4.550 0.000 0.000 0.286 133 Y C 2.210 178.121 175.900 0.018 0.000 1.145 133 Y CA 1.981 60.081 58.100 -0.001 0.000 1.148 133 Y CB -0.449 38.038 38.460 0.046 0.000 0.981 133 Y HN 0.177 nan 8.280 nan 0.000 0.507 134 L N -0.285 120.892 121.223 -0.077 0.000 2.079 134 L HA -0.244 4.096 4.340 0.000 0.000 0.210 134 L C 2.600 179.397 176.870 -0.122 0.000 1.081 134 L CA 1.606 56.364 54.840 -0.138 0.000 0.752 134 L CB -0.579 41.466 42.059 -0.023 0.000 0.896 134 L HN 0.181 nan 8.230 nan 0.000 0.433 135 R N -0.001 120.447 120.500 -0.087 0.000 2.062 135 R HA -0.096 4.245 4.340 0.000 0.000 0.231 135 R C 2.454 178.712 176.300 -0.070 0.000 1.136 135 R CA 1.225 57.286 56.100 -0.064 0.000 0.948 135 R CB -0.268 29.997 30.300 -0.059 0.000 0.845 135 R HN 0.296 nan 8.270 nan 0.000 0.430 136 R N 0.670 121.124 120.500 -0.077 0.000 2.152 136 R HA -0.025 4.316 4.340 0.000 0.000 0.232 136 R C 1.459 177.705 176.300 -0.091 0.000 1.117 136 R CA 1.035 57.100 56.100 -0.057 0.000 0.981 136 R CB -0.293 29.996 30.300 -0.017 0.000 0.870 136 R HN 0.251 nan 8.270 nan 0.000 0.451 137 S N 0.000 115.585 115.700 -0.192 0.000 2.498 137 S HA 0.000 4.470 4.470 0.000 0.000 0.327 137 S CA 0.000 58.064 58.200 -0.227 0.000 1.107 137 S CB 0.000 62.888 63.200 -0.521 0.000 0.593 137 S HN 0.000 nan 8.310 nan 0.000 0.517