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 2pfe_1_A DATA FIRST_RESID 15 DATA SEQUENCE AIIGGXXXXX XXXXXXNPYY FGXXNYRcSG FSVSQTGFAT AGHcTGTRXV DATA SEQUENCE SSPSXXXXXX XXXXXXXXXX GXTAGSYXXF PXXXXGRDMG WVRITSADTV DATA SEQUENCE XXXXTTVTGS QXXXEAATGS SVcRSGATTX XXXXXXXXXX XGWRcGTIQS DATA SEQUENCE KNQTVRYXAE GTVTGLTRTT AXXXcAEGGD SGGPWLGXXX XXSQAQGVTS DATA SEQUENCE GGTGcRXSGG ITFFQPINPL LSYFGLQLVT G 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 15 A HA 0.000 nan 4.320 nan 0.000 0.244 15 A C 0.000 177.579 177.584 -0.009 0.000 1.274 15 A CA 0.000 52.041 52.037 0.006 0.000 0.836 15 A CB 0.000 19.001 19.000 0.001 0.000 0.831 16 I N 2.887 123.455 120.570 -0.004 0.000 2.379 16 I HA 0.354 4.523 4.170 -0.001 0.000 0.290 16 I C -0.143 175.942 176.117 -0.053 0.000 1.063 16 I CA 0.068 61.341 61.300 -0.044 0.000 1.351 16 I CB 0.016 38.022 38.000 0.011 0.000 1.410 16 I HN 0.460 nan 8.210 nan 0.000 0.505 17 I N 4.950 125.460 120.570 -0.101 0.000 2.466 17 I HA 0.346 4.515 4.170 -0.001 0.000 0.289 17 I C 0.762 176.800 176.117 -0.132 0.000 1.026 17 I CA -0.734 60.518 61.300 -0.079 0.000 1.078 17 I CB 2.169 40.136 38.000 -0.055 0.000 1.249 17 I HN 0.588 nan 8.210 nan 0.000 0.429 18 G N 3.805 112.532 108.800 -0.122 0.000 2.353 18 G HA2 0.459 4.419 3.960 -0.001 0.000 0.239 18 G HA3 0.459 4.419 3.960 -0.001 0.000 0.239 18 G C 0.351 175.154 174.900 -0.162 0.000 1.295 18 G CA 0.754 45.730 45.100 -0.206 0.000 0.884 18 G HN 1.146 nan 8.290 nan 0.000 0.537 32 P HA 0.270 nan 4.420 nan 0.000 0.274 32 P C -1.266 175.821 177.300 -0.356 0.000 1.231 32 P CA 0.099 63.040 63.100 -0.266 0.000 0.790 32 P CB 0.422 31.955 31.700 -0.278 0.000 0.951 33 Y N -0.541 119.396 120.300 -0.605 0.000 2.581 33 Y HA 0.735 5.285 4.550 -0.001 0.000 0.345 33 Y C -1.478 174.065 175.900 -0.594 0.000 1.036 33 Y CA -1.456 56.300 58.100 -0.573 0.000 1.042 33 Y CB 1.158 39.551 38.460 -0.112 0.000 1.289 33 Y HN 0.258 nan 8.280 nan 0.000 0.471 34 Y N 2.177 122.613 120.300 0.226 0.000 2.536 34 Y HA 0.736 5.285 4.550 -0.001 0.000 0.347 34 Y C -1.114 174.941 175.900 0.259 0.000 1.000 34 Y CA -1.557 56.566 58.100 0.038 0.000 1.051 34 Y CB 2.241 40.692 38.460 -0.015 0.000 1.259 34 Y HN 0.638 nan 8.280 nan 0.000 0.468 35 F N -0.818 119.264 119.950 0.221 0.000 2.670 35 F HA 0.709 5.236 4.527 -0.001 0.000 0.332 35 F C 0.045 175.938 175.800 0.155 0.000 1.179 35 F CA -1.053 57.054 58.000 0.179 0.000 1.076 35 F CB 0.713 39.816 39.000 0.171 0.000 1.322 35 F HN 0.850 nan 8.300 nan 0.000 0.515 40 Y N 1.033 121.090 120.300 -0.406 0.000 2.598 40 Y HA 0.561 5.111 4.550 -0.001 0.000 0.340 40 Y C 0.049 175.536 175.900 -0.687 0.000 1.038 40 Y CA -0.912 56.826 58.100 -0.603 0.000 1.100 40 Y CB 1.537 39.481 38.460 -0.860 0.000 1.281 40 Y HN -0.096 nan 8.280 nan 0.000 0.488 41 R N 0.888 121.218 120.500 -0.282 0.000 2.575 41 R HA 0.784 5.124 4.340 -0.001 0.000 0.293 41 R C -1.834 174.294 176.300 -0.286 0.000 0.983 41 R CA -0.117 55.824 56.100 -0.265 0.000 0.887 41 R CB 1.108 31.390 30.300 -0.029 0.000 1.184 41 R HN 0.872 nan 8.270 nan 0.000 0.445 42 c N 1.038 119.357 118.600 -0.470 0.000 3.028 42 c HA 0.688 5.258 4.570 -0.001 0.000 0.338 42 c C 0.389 174.279 174.090 -0.333 0.000 1.366 42 c CA -0.371 55.747 56.329 -0.353 0.000 1.610 42 c CB 2.390 44.722 42.510 -0.297 0.000 2.063 42 c HN 1.007 nan 8.230 nan 0.000 0.463 43 S N -0.598 115.076 115.700 -0.044 0.000 4.337 43 S HA 0.711 5.180 4.470 -0.001 0.000 0.207 43 S C 0.782 175.494 174.600 0.187 0.000 1.031 43 S CA 0.411 58.631 58.200 0.033 0.000 1.792 43 S CB 0.452 63.634 63.200 -0.030 0.000 0.767 43 S HN 1.010 nan 8.310 nan 0.000 0.736 44 G N -0.196 108.591 108.800 -0.022 0.000 2.474 44 G HA2 0.537 4.496 3.960 -0.001 0.000 0.182 44 G HA3 0.537 4.496 3.960 -0.001 0.000 0.182 44 G C -1.137 173.517 174.900 -0.410 0.000 1.702 44 G CA -0.159 44.853 45.100 -0.147 0.000 0.708 44 G HN 0.400 nan 8.290 nan 0.000 0.753 45 F N 1.197 121.231 119.950 0.141 0.000 2.569 45 F HA 0.569 5.096 4.527 -0.001 0.000 0.312 45 F C 0.291 176.181 175.800 0.150 0.000 1.109 45 F CA -0.773 57.292 58.000 0.108 0.000 0.919 45 F CB 2.518 41.573 39.000 0.092 0.000 1.211 45 F HN 0.040 nan 8.300 nan 0.000 0.446 46 S N 1.978 117.853 115.700 0.291 0.000 2.558 46 S HA 0.419 4.888 4.470 -0.001 0.000 0.293 46 S C -0.008 174.710 174.600 0.196 0.000 1.292 46 S CA -0.448 57.894 58.200 0.237 0.000 1.063 46 S CB 0.560 63.855 63.200 0.158 0.000 0.831 46 S HN 0.540 nan 8.310 nan 0.000 0.499 47 V N 0.181 120.187 119.914 0.153 0.000 3.084 47 V HA 0.598 4.717 4.120 -0.001 0.000 0.311 47 V C 1.201 177.293 176.094 -0.003 0.000 1.311 47 V CA -0.276 62.045 62.300 0.036 0.000 1.062 47 V CB 0.859 32.648 31.823 -0.056 0.000 1.113 47 V HN 0.817 nan 8.190 nan 0.000 0.468 48 S N -1.030 114.683 115.700 0.022 0.000 2.481 48 S HA -0.134 4.335 4.470 -0.001 0.000 0.253 48 S C 1.021 175.649 174.600 0.046 0.000 0.998 48 S CA 1.743 59.961 58.200 0.029 0.000 0.972 48 S CB -1.340 61.877 63.200 0.027 0.000 0.751 48 S HN 1.866 nan 8.310 nan 0.000 0.515 49 Q N 0.916 120.757 119.800 0.067 0.000 2.368 49 Q HA 0.572 4.911 4.340 -0.001 0.000 0.237 49 Q C 0.283 176.354 176.000 0.118 0.000 0.987 49 Q CA -0.027 55.844 55.803 0.113 0.000 0.896 49 Q CB 0.192 29.047 28.738 0.195 0.000 1.241 49 Q HN 0.783 nan 8.270 nan 0.000 0.485 50 T N -2.620 112.026 114.554 0.153 0.000 2.916 50 T HA 0.945 5.294 4.350 -0.001 0.000 0.292 50 T C 0.348 175.199 174.700 0.252 0.000 1.064 50 T CA -0.078 62.117 62.100 0.158 0.000 1.011 50 T CB 1.934 70.868 68.868 0.110 0.000 1.152 50 T HN 1.820 nan 8.240 nan 0.000 0.510 51 G N 0.319 109.274 108.800 0.258 0.000 2.364 51 G HA2 0.548 4.508 3.960 -0.001 0.000 0.286 51 G HA3 0.548 4.508 3.960 -0.001 0.000 0.286 51 G C -1.980 173.104 174.900 0.307 0.000 1.241 51 G CA -0.539 44.719 45.100 0.263 0.000 0.887 51 G HN 1.338 nan 8.290 nan 0.000 0.484 52 F N -1.128 118.933 119.950 0.185 0.000 2.608 52 F HA 0.887 5.414 4.527 -0.001 0.000 0.309 52 F C 0.079 175.972 175.800 0.155 0.000 1.103 52 F CA -1.181 56.887 58.000 0.114 0.000 0.954 52 F CB 1.253 40.248 39.000 -0.008 0.000 1.267 52 F HN 0.978 nan 8.300 nan 0.000 0.444 53 A N 1.758 124.795 122.820 0.361 0.000 2.386 53 A HA 0.669 4.989 4.320 -0.001 0.000 0.248 53 A C 0.168 177.957 177.584 0.342 0.000 1.082 53 A CA 0.622 52.847 52.037 0.314 0.000 0.789 53 A CB 0.598 19.807 19.000 0.348 0.000 1.025 53 A HN 1.175 nan 8.150 nan 0.000 0.490 54 T N -0.986 113.714 114.554 0.243 0.000 2.661 54 T HA 0.578 4.927 4.350 -0.001 0.000 0.305 54 T C -0.656 174.132 174.700 0.146 0.000 1.441 54 T CA 0.190 62.425 62.100 0.224 0.000 0.999 54 T CB 0.681 69.704 68.868 0.259 0.000 1.650 54 T HN 1.788 nan 8.240 nan 0.000 0.489 55 A N 0.315 123.166 122.820 0.052 0.000 2.354 55 A HA 0.592 4.911 4.320 -0.001 0.000 0.269 55 A C 1.562 179.054 177.584 -0.154 0.000 1.109 55 A CA 0.368 52.359 52.037 -0.077 0.000 0.800 55 A CB 0.055 18.847 19.000 -0.348 0.000 1.045 55 A HN 1.138 nan 8.150 nan 0.000 0.489 56 G N 0.753 109.539 108.800 -0.023 0.000 2.442 56 G HA2 -0.267 3.693 3.960 -0.001 0.000 0.219 56 G HA3 -0.267 3.693 3.960 -0.001 0.000 0.219 56 G C 1.247 176.057 174.900 -0.150 0.000 1.141 56 G CA 1.302 46.431 45.100 0.047 0.000 0.763 56 G HN 1.058 nan 8.290 nan 0.000 0.554 57 H N -0.908 117.868 119.070 -0.490 0.000 2.546 57 H HA 0.026 4.581 4.556 -0.001 0.000 0.277 57 H C 2.073 177.142 175.328 -0.431 0.000 1.004 57 H CA 0.944 56.443 56.048 -0.915 0.000 1.231 57 H CB -0.704 28.024 29.762 -1.722 0.000 1.382 57 H HN 0.295 nan 8.280 nan 0.000 0.580 58 c N 1.572 119.839 118.600 -0.555 0.000 2.435 58 c HA -0.016 4.554 4.570 -0.001 0.000 0.279 58 c C 1.219 175.006 174.090 -0.504 0.000 1.321 58 c CA 0.821 56.949 56.329 -0.336 0.000 1.752 58 c CB -0.767 41.609 42.510 -0.223 0.000 1.959 58 c HN 0.519 nan 8.230 nan 0.000 0.500 59 T N -0.024 114.490 114.554 -0.067 0.000 2.780 59 T HA 0.460 4.810 4.350 -0.001 0.000 0.294 59 T C 1.100 175.742 174.700 -0.097 0.000 0.949 59 T CA 0.967 63.007 62.100 -0.100 0.000 1.074 59 T CB 1.022 69.862 68.868 -0.045 0.000 0.910 59 T HN 0.687 nan 8.240 nan 0.000 0.501 60 G N 3.141 111.858 108.800 -0.138 0.000 2.213 60 G HA2 -0.260 3.699 3.960 -0.001 0.000 0.236 60 G HA3 -0.260 3.699 3.960 -0.001 0.000 0.236 60 G C 0.413 175.256 174.900 -0.095 0.000 0.991 60 G CA -0.151 44.884 45.100 -0.107 0.000 0.629 60 G HN 0.787 nan 8.290 nan 0.000 0.517 61 T N 2.404 116.890 114.554 -0.112 0.000 2.871 61 T HA 0.518 4.868 4.350 -0.001 0.000 0.296 61 T C 1.132 175.784 174.700 -0.079 0.000 0.998 61 T CA 1.001 63.048 62.100 -0.089 0.000 1.162 61 T CB 0.690 69.466 68.868 -0.154 0.000 0.947 61 T HN 1.034 nan 8.240 nan 0.000 0.536 65 S N 0.090 115.986 115.700 0.325 0.000 2.632 65 S HA 0.836 5.306 4.470 -0.001 0.000 0.289 65 S C -0.082 174.722 174.600 0.340 0.000 1.115 65 S CA -0.196 58.167 58.200 0.273 0.000 0.889 65 S CB 1.501 64.835 63.200 0.224 0.000 1.116 65 S HN 2.543 nan 8.310 nan 0.000 0.486 66 S N 1.676 117.537 115.700 0.268 0.000 3.356 66 S HA -0.077 4.392 4.470 -0.001 0.000 0.376 66 S C -2.202 172.503 174.600 0.176 0.000 0.924 66 S CA 0.520 58.870 58.200 0.250 0.000 1.316 66 S CB -1.892 61.552 63.200 0.407 0.000 0.922 66 S HN 0.797 nan 8.310 nan 0.000 0.553 67 P HA 0.407 nan 4.420 nan 0.000 0.281 67 P C 0.281 177.680 177.300 0.165 0.000 1.249 67 P CA -0.495 62.693 63.100 0.146 0.000 0.810 67 P CB 0.899 32.678 31.700 0.133 0.000 1.008 88 A N -0.210 122.069 122.820 -0.901 0.000 2.233 88 A HA 0.707 5.027 4.320 -0.001 0.000 0.163 88 A C 0.511 177.737 177.584 -0.595 0.000 1.845 88 A CA 0.982 52.475 52.037 -0.906 0.000 1.390 88 A CB 0.513 18.530 19.000 -1.638 0.000 1.601 88 A HN 1.351 nan 8.150 nan 0.000 0.398 89 G N -0.591 107.793 108.800 -0.694 0.000 2.742 89 G HA2 0.566 4.526 3.960 -0.001 0.000 0.296 89 G HA3 0.566 4.526 3.960 -0.001 0.000 0.296 89 G C -1.228 173.477 174.900 -0.325 0.000 1.436 89 G CA 0.394 45.298 45.100 -0.326 0.000 0.928 89 G HN 1.086 nan 8.290 nan 0.000 0.520 90 S N 0.346 116.112 115.700 0.109 0.000 2.626 90 S HA 0.620 5.090 4.470 -0.001 0.000 0.275 90 S C -1.830 172.995 174.600 0.375 0.000 1.175 90 S CA -0.586 57.740 58.200 0.211 0.000 0.982 90 S CB 1.021 64.247 63.200 0.045 0.000 1.093 90 S HN 0.797 nan 8.310 nan 0.000 0.472 101 R N 0.325 120.758 120.500 -0.112 0.000 2.981 101 R HA 0.682 5.022 4.340 -0.001 0.000 0.228 101 R C -1.501 174.935 176.300 0.227 0.000 1.421 101 R CA -0.492 55.544 56.100 -0.108 0.000 1.073 101 R CB 0.834 30.860 30.300 -0.458 0.000 1.568 101 R HN 0.255 nan 8.270 nan 0.000 0.514 102 D N 1.113 121.664 120.400 0.252 0.000 2.735 102 D HA 0.237 4.877 4.640 -0.001 0.000 0.291 102 D C -0.967 175.494 176.300 0.268 0.000 1.205 102 D CA -0.178 54.061 54.000 0.397 0.000 0.777 102 D CB 0.077 41.155 40.800 0.462 0.000 1.234 102 D HN 0.421 nan 8.370 nan 0.000 0.520 103 M N -0.351 119.425 119.600 0.293 0.000 2.446 103 M HA 0.907 5.386 4.480 -0.001 0.000 0.294 103 M C -0.482 176.080 176.300 0.437 0.000 1.158 103 M CA -0.832 54.674 55.300 0.343 0.000 0.899 103 M CB 2.723 35.524 32.600 0.335 0.000 1.687 103 M HN 0.031 nan 8.290 nan 0.000 0.455 104 G N 1.729 110.704 108.800 0.291 0.000 2.623 104 G HA2 0.724 4.683 3.960 -0.001 0.000 0.290 104 G HA3 0.724 4.683 3.960 -0.001 0.000 0.290 104 G C -2.689 172.161 174.900 -0.083 0.000 1.437 104 G CA -0.680 44.402 45.100 -0.030 0.000 0.798 104 G HN 1.148 nan 8.290 nan 0.000 0.488 105 W N -0.225 120.730 121.300 -0.575 0.000 3.167 105 W HA 0.697 5.357 4.660 -0.001 0.000 0.324 105 W C -2.156 174.025 176.519 -0.564 0.000 1.230 105 W CA -1.375 55.671 57.345 -0.497 0.000 1.184 105 W CB 1.011 30.224 29.460 -0.411 0.000 1.414 105 W HN 0.508 nan 8.180 nan 0.000 0.551 106 V N 3.649 123.057 119.914 -0.844 0.000 2.417 106 V HA 0.411 4.531 4.120 -0.001 0.000 0.291 106 V C 0.288 175.840 176.094 -0.904 0.000 1.024 106 V CA -0.819 60.829 62.300 -1.087 0.000 0.861 106 V CB 1.400 32.324 31.823 -1.500 0.000 0.985 106 V HN 0.571 nan 8.190 nan 0.000 0.436 107 R N 4.971 124.929 120.500 -0.903 0.000 2.265 107 R HA 0.550 4.890 4.340 -0.001 0.000 0.314 107 R C -0.118 176.026 176.300 -0.259 0.000 1.053 107 R CA -0.333 55.465 56.100 -0.503 0.000 0.931 107 R CB 0.706 30.697 30.300 -0.515 0.000 1.024 107 R HN 0.829 nan 8.270 nan 0.000 0.457 108 I N 0.098 120.619 120.570 -0.083 0.000 3.210 108 I HA 0.557 4.727 4.170 -0.001 0.000 0.316 108 I C 0.318 176.440 176.117 0.010 0.000 1.067 108 I CA -0.904 60.392 61.300 -0.006 0.000 1.047 108 I CB 1.670 39.724 38.000 0.091 0.000 1.352 108 I HN 0.587 nan 8.210 nan 0.000 0.565 109 T N -1.654 112.916 114.554 0.028 0.000 2.919 109 T HA 0.286 4.636 4.350 -0.001 0.000 0.282 109 T C 1.009 175.731 174.700 0.037 0.000 1.020 109 T CA -0.063 62.053 62.100 0.026 0.000 0.994 109 T CB 1.227 70.108 68.868 0.021 0.000 1.180 109 T HN 0.808 nan 8.240 nan 0.000 0.566 110 S N -0.135 115.584 115.700 0.031 0.000 2.469 110 S HA 0.001 4.471 4.470 -0.001 0.000 0.238 110 S C 2.173 176.793 174.600 0.033 0.000 0.998 110 S CA 0.528 58.747 58.200 0.032 0.000 0.957 110 S CB -1.079 62.136 63.200 0.026 0.000 0.764 110 S HN 1.037 nan 8.310 nan 0.000 0.514 111 A N 1.152 123.992 122.820 0.035 0.000 2.172 111 A HA 0.117 4.437 4.320 -0.001 0.000 0.216 111 A C 0.649 178.257 177.584 0.041 0.000 1.154 111 A CA 0.575 52.634 52.037 0.036 0.000 0.701 111 A CB -0.127 18.895 19.000 0.037 0.000 0.789 111 A HN 0.585 nan 8.150 nan 0.000 0.465 112 D N -1.913 118.515 120.400 0.048 0.000 2.523 112 D HA 0.478 5.118 4.640 -0.001 0.000 0.236 112 D C -1.187 175.145 176.300 0.054 0.000 1.094 112 D CA -0.091 53.940 54.000 0.052 0.000 0.942 112 D CB 1.903 42.743 40.800 0.065 0.000 1.447 112 D HN -0.053 nan 8.370 nan 0.000 0.479 113 T N 0.293 114.877 114.554 0.049 0.000 2.881 113 T HA 0.380 4.730 4.350 -0.001 0.000 0.290 113 T C 0.576 175.309 174.700 0.054 0.000 1.000 113 T CA -0.716 61.413 62.100 0.048 0.000 0.978 113 T CB 1.673 70.562 68.868 0.035 0.000 0.997 113 T HN 0.284 nan 8.240 nan 0.000 0.443 120 T N 1.417 115.991 114.554 0.033 0.000 2.792 120 T HA 0.657 5.007 4.350 -0.001 0.000 0.280 120 T C -0.343 174.403 174.700 0.077 0.000 0.990 120 T CA -0.483 61.647 62.100 0.050 0.000 0.960 120 T CB 1.369 70.254 68.868 0.029 0.000 0.939 120 T HN 0.683 nan 8.240 nan 0.000 0.439 121 V N 4.290 124.266 119.914 0.103 0.000 2.455 121 V HA 0.244 4.364 4.120 -0.001 0.000 0.273 121 V C 1.571 177.695 176.094 0.050 0.000 1.045 121 V CA -0.023 62.340 62.300 0.106 0.000 0.976 121 V CB 0.797 32.718 31.823 0.163 0.000 0.993 121 V HN 1.160 nan 8.190 nan 0.000 0.475 122 T N 0.610 115.182 114.554 0.030 0.000 3.010 122 T HA 0.549 4.899 4.350 -0.001 0.000 0.257 122 T C 0.615 175.309 174.700 -0.009 0.000 1.020 122 T CA 0.391 62.499 62.100 0.012 0.000 0.938 122 T CB 0.567 69.445 68.868 0.016 0.000 1.049 122 T HN 1.106 nan 8.240 nan 0.000 0.522 123 G N 0.825 109.607 108.800 -0.029 0.000 2.321 123 G HA2 0.418 4.378 3.960 -0.001 0.000 0.296 123 G HA3 0.418 4.378 3.960 -0.001 0.000 0.296 123 G C -0.789 174.057 174.900 -0.090 0.000 1.287 123 G CA -0.139 44.931 45.100 -0.051 0.000 0.846 123 G HN 0.662 nan 8.290 nan 0.000 0.508 124 S N -0.763 114.884 115.700 -0.088 0.000 2.740 124 S HA 0.372 4.842 4.470 -0.001 0.000 0.244 124 S C 0.261 174.832 174.600 -0.050 0.000 1.101 124 S CA 0.067 58.203 58.200 -0.107 0.000 1.123 124 S CB 0.552 63.660 63.200 -0.153 0.000 1.012 124 S HN 0.884 nan 8.310 nan 0.000 0.491 130 A N 2.389 125.253 122.820 0.074 0.000 2.351 130 A HA 0.765 5.085 4.320 -0.001 0.000 0.257 130 A C 0.227 177.853 177.584 0.069 0.000 1.087 130 A CA 0.342 52.423 52.037 0.074 0.000 0.798 130 A CB 0.856 19.913 19.000 0.096 0.000 1.033 130 A HN 0.644 nan 8.150 nan 0.000 0.488 131 A N 1.061 123.912 122.820 0.052 0.000 2.332 131 A HA 0.540 4.859 4.320 -0.001 0.000 0.258 131 A C 0.754 178.361 177.584 0.038 0.000 1.087 131 A CA -0.062 51.997 52.037 0.038 0.000 0.802 131 A CB -0.378 18.639 19.000 0.028 0.000 1.042 131 A HN 0.903 nan 8.150 nan 0.000 0.489 132 T N 0.988 115.554 114.554 0.020 0.000 2.905 132 T HA 0.395 4.745 4.350 -0.001 0.000 0.299 132 T C 1.497 176.206 174.700 0.015 0.000 1.024 132 T CA 1.662 63.766 62.100 0.008 0.000 1.151 132 T CB 0.357 69.220 68.868 -0.008 0.000 0.987 132 T HN 2.022 nan 8.240 nan 0.000 0.535 133 G N 2.544 111.354 108.800 0.017 0.000 2.213 133 G HA2 -0.265 3.695 3.960 -0.001 0.000 0.236 133 G HA3 -0.265 3.695 3.960 -0.001 0.000 0.236 133 G C 0.485 175.406 174.900 0.035 0.000 0.991 133 G CA 0.184 45.296 45.100 0.021 0.000 0.629 133 G HN 0.952 nan 8.290 nan 0.000 0.517 134 S N 0.457 116.186 115.700 0.049 0.000 2.579 134 S HA 0.576 5.046 4.470 -0.001 0.000 0.275 134 S C 1.083 175.727 174.600 0.075 0.000 1.345 134 S CA 0.743 58.980 58.200 0.061 0.000 1.031 134 S CB 0.638 63.882 63.200 0.073 0.000 0.892 134 S HN 0.762 nan 8.310 nan 0.000 0.529 135 S N 1.548 117.291 115.700 0.072 0.000 2.584 135 S HA 0.463 4.933 4.470 -0.001 0.000 0.270 135 S C -0.352 174.309 174.600 0.103 0.000 1.346 135 S CA -0.499 57.749 58.200 0.080 0.000 1.018 135 S CB 1.111 64.353 63.200 0.069 0.000 0.899 135 S HN 0.745 nan 8.310 nan 0.000 0.542 136 V N 1.418 121.398 119.914 0.110 0.000 3.147 136 V HA 0.546 4.666 4.120 -0.001 0.000 0.299 136 V C -1.447 174.650 176.094 0.005 0.000 1.302 136 V CA -0.570 61.808 62.300 0.130 0.000 1.015 136 V CB 1.649 33.645 31.823 0.289 0.000 1.086 136 V HN 1.055 nan 8.190 nan 0.000 0.437 137 c N 4.629 123.113 118.600 -0.193 0.000 2.802 137 c HA 0.896 5.465 4.570 -0.001 0.000 0.307 137 c C -0.307 173.200 174.090 -0.972 0.000 1.222 137 c CA -0.877 55.042 56.329 -0.684 0.000 1.580 137 c CB 1.838 43.677 42.510 -1.118 0.000 2.119 137 c HN 1.065 nan 8.230 nan 0.000 0.479 138 R N 0.695 120.414 120.500 -1.302 0.000 2.803 138 R HA 0.854 5.194 4.340 -0.001 0.000 0.276 138 R C -0.839 174.898 176.300 -0.938 0.000 0.978 138 R CA -0.251 55.012 56.100 -1.396 0.000 0.939 138 R CB 1.520 30.560 30.300 -2.100 0.000 1.179 138 R HN 0.568 nan 8.270 nan 0.000 0.472 139 S N 0.127 115.468 115.700 -0.599 0.000 2.500 139 S HA 0.836 5.305 4.470 -0.001 0.000 0.301 139 S C -0.831 173.645 174.600 -0.207 0.000 1.092 139 S CA -0.293 57.771 58.200 -0.226 0.000 1.030 139 S CB 1.499 64.705 63.200 0.010 0.000 1.031 139 S HN 0.916 nan 8.310 nan 0.000 0.483 140 G N 1.251 109.979 108.800 -0.121 0.000 2.677 140 G HA2 0.601 4.560 3.960 -0.001 0.000 0.291 140 G HA3 0.601 4.560 3.960 -0.001 0.000 0.291 140 G C 0.360 175.229 174.900 -0.051 0.000 1.435 140 G CA -0.075 44.971 45.100 -0.091 0.000 0.826 140 G HN 0.958 nan 8.290 nan 0.000 0.491 141 A N -0.360 122.432 122.820 -0.047 0.000 2.067 141 A HA 0.156 4.475 4.320 -0.001 0.000 0.219 141 A C 2.156 179.732 177.584 -0.013 0.000 1.158 141 A CA 2.610 54.627 52.037 -0.032 0.000 0.661 141 A CB -0.416 18.556 19.000 -0.047 0.000 0.801 141 A HN 0.604 nan 8.150 nan 0.000 0.452 142 T N -0.799 113.746 114.554 -0.014 0.000 2.953 142 T HA 0.075 4.424 4.350 -0.001 0.000 0.247 142 T C 1.252 175.950 174.700 -0.003 0.000 1.029 142 T CA 1.323 63.421 62.100 -0.004 0.000 1.144 142 T CB -0.191 68.678 68.868 0.001 0.000 0.870 142 T HN 0.709 nan 8.240 nan 0.000 0.446 157 W N 2.560 123.798 121.300 -0.103 0.000 2.349 157 W HA 0.754 5.414 4.660 -0.001 0.000 0.309 157 W C -0.823 175.628 176.519 -0.113 0.000 1.083 157 W CA -0.409 56.861 57.345 -0.124 0.000 1.224 157 W CB 1.186 30.588 29.460 -0.096 0.000 1.256 157 W HN 0.250 nan 8.180 nan 0.000 0.461 158 R N 4.742 124.991 120.500 -0.418 0.000 2.673 158 R HA 0.497 4.836 4.340 -0.001 0.000 0.281 158 R C -1.016 174.998 176.300 -0.477 0.000 0.991 158 R CA -0.449 55.459 56.100 -0.319 0.000 0.896 158 R CB 1.459 31.629 30.300 -0.216 0.000 1.201 158 R HN 0.388 nan 8.270 nan 0.000 0.457 159 c N -0.009 118.435 118.600 -0.260 0.000 2.719 159 c HA 1.003 5.572 4.570 -0.001 0.000 0.327 159 c C 0.853 174.909 174.090 -0.056 0.000 1.238 159 c CA -0.395 55.815 56.329 -0.199 0.000 1.727 159 c CB 1.994 44.438 42.510 -0.111 0.000 2.256 159 c HN 1.002 nan 8.230 nan 0.000 0.489 160 G N 0.265 109.070 108.800 0.009 0.000 2.500 160 G HA2 0.693 4.652 3.960 -0.001 0.000 0.299 160 G HA3 0.693 4.652 3.960 -0.001 0.000 0.299 160 G C -1.062 173.887 174.900 0.082 0.000 1.242 160 G CA 0.313 45.446 45.100 0.056 0.000 0.859 160 G HN 0.984 nan 8.290 nan 0.000 0.481 161 T N -1.454 113.147 114.554 0.080 0.000 2.876 161 T HA 0.690 5.040 4.350 -0.001 0.000 0.289 161 T C -0.266 174.473 174.700 0.066 0.000 1.014 161 T CA -0.572 61.569 62.100 0.069 0.000 0.986 161 T CB 1.488 70.378 68.868 0.037 0.000 1.021 161 T HN 0.536 nan 8.240 nan 0.000 0.458 162 I N 3.415 124.027 120.570 0.071 0.000 2.436 162 I HA 0.124 4.294 4.170 -0.001 0.000 0.289 162 I C 1.506 177.610 176.117 -0.021 0.000 1.083 162 I CA -0.179 61.138 61.300 0.029 0.000 1.372 162 I CB 0.906 38.948 38.000 0.070 0.000 1.408 162 I HN 0.778 nan 8.210 nan 0.000 0.516 163 Q N 3.117 122.874 119.800 -0.071 0.000 2.304 163 Q HA 0.153 4.492 4.340 -0.001 0.000 0.204 163 Q C 0.379 176.339 176.000 -0.068 0.000 0.936 163 Q CA 0.474 56.239 55.803 -0.065 0.000 0.878 163 Q CB 0.821 29.510 28.738 -0.081 0.000 0.983 163 Q HN 0.671 nan 8.270 nan 0.000 0.516 164 S N -0.269 115.371 115.700 -0.100 0.000 2.548 164 S HA 0.365 4.834 4.470 -0.001 0.000 0.278 164 S C -1.709 172.821 174.600 -0.116 0.000 1.150 164 S CA -0.702 57.449 58.200 -0.083 0.000 0.907 164 S CB 1.235 64.402 63.200 -0.054 0.000 1.108 164 S HN 0.026 nan 8.310 nan 0.000 0.459 165 K N 1.870 122.211 120.400 -0.099 0.000 2.168 165 K HA 0.491 4.811 4.320 -0.001 0.000 0.239 165 K C 0.028 176.575 176.600 -0.088 0.000 0.999 165 K CA -0.897 55.317 56.287 -0.121 0.000 0.900 165 K CB 0.428 32.871 32.500 -0.096 0.000 1.111 165 K HN 0.702 nan 8.250 nan 0.000 0.452 166 N N 1.599 120.242 118.700 -0.096 0.000 2.740 166 N HA -0.161 4.579 4.740 -0.001 0.000 0.248 166 N C -1.208 174.258 175.510 -0.073 0.000 1.062 166 N CA 0.614 53.617 53.050 -0.078 0.000 0.704 166 N CB -0.479 37.971 38.487 -0.062 0.000 0.968 166 N HN 0.422 nan 8.380 nan 0.000 0.547 167 Q N -0.190 119.567 119.800 -0.071 0.000 2.222 167 Q HA 0.406 4.746 4.340 -0.001 0.000 0.252 167 Q C -0.058 175.853 176.000 -0.148 0.000 0.926 167 Q CA -0.017 55.747 55.803 -0.065 0.000 0.899 167 Q CB 1.213 29.979 28.738 0.045 0.000 1.250 167 Q HN 0.239 nan 8.270 nan 0.000 0.441 168 T N 1.414 115.863 114.554 -0.175 0.000 2.771 168 T HA 0.511 4.861 4.350 -0.001 0.000 0.281 168 T C -0.368 174.117 174.700 -0.358 0.000 0.982 168 T CA -0.440 61.519 62.100 -0.235 0.000 0.978 168 T CB 0.964 69.733 68.868 -0.165 0.000 0.930 168 T HN 0.215 nan 8.240 nan 0.000 0.447 169 V N 4.691 124.290 119.914 -0.525 0.000 2.487 169 V HA 0.422 4.541 4.120 -0.001 0.000 0.298 169 V C 0.279 176.007 176.094 -0.610 0.000 1.028 169 V CA -1.073 60.798 62.300 -0.716 0.000 0.860 169 V CB 1.832 32.896 31.823 -1.264 0.000 0.991 169 V HN 0.763 nan 8.190 nan 0.000 0.427 170 R N 4.490 124.753 120.500 -0.394 0.000 3.266 170 R HA 0.315 4.654 4.340 -0.001 0.000 0.224 170 R C -0.497 175.717 176.300 -0.144 0.000 1.525 170 R CA -0.151 55.813 56.100 -0.227 0.000 1.364 170 R CB -0.170 30.052 30.300 -0.129 0.000 1.276 170 R HN 0.645 nan 8.270 nan 0.000 0.660 174 E N 0.361 120.645 120.200 0.140 0.000 2.435 174 E HA 0.435 4.785 4.350 -0.001 0.000 0.195 174 E C 0.899 177.472 176.600 -0.044 0.000 1.029 174 E CA 1.220 57.676 56.400 0.092 0.000 0.865 174 E CB 0.494 30.349 29.700 0.259 0.000 0.833 174 E HN 1.228 nan 8.360 nan 0.000 0.510 175 G N -1.048 107.736 108.800 -0.026 0.000 2.347 175 G HA2 -0.022 3.937 3.960 -0.001 0.000 0.321 175 G HA3 -0.022 3.937 3.960 -0.001 0.000 0.321 175 G C -0.703 174.148 174.900 -0.081 0.000 1.412 175 G CA -0.875 44.168 45.100 -0.095 0.000 0.990 175 G HN -0.106 nan 8.290 nan 0.000 0.637 176 T N 0.173 114.664 114.554 -0.106 0.000 2.884 176 T HA 0.529 4.879 4.350 -0.001 0.000 0.298 176 T C 0.233 174.857 174.700 -0.126 0.000 0.998 176 T CA -0.096 61.926 62.100 -0.129 0.000 1.124 176 T CB 1.400 70.197 68.868 -0.118 0.000 0.931 176 T HN 0.830 nan 8.240 nan 0.000 0.531 177 V N 3.877 123.698 119.914 -0.155 0.000 2.540 177 V HA 0.615 4.735 4.120 -0.001 0.000 0.302 177 V C 0.557 176.559 176.094 -0.154 0.000 1.035 177 V CA -0.886 61.366 62.300 -0.080 0.000 0.873 177 V CB 2.022 33.923 31.823 0.129 0.000 0.992 177 V HN 1.123 nan 8.190 nan 0.000 0.428 178 T N 0.160 114.645 114.554 -0.115 0.000 2.938 178 T HA 0.698 5.047 4.350 -0.001 0.000 0.285 178 T C 0.911 175.548 174.700 -0.107 0.000 1.028 178 T CA 0.088 62.113 62.100 -0.125 0.000 1.005 178 T CB 1.636 70.438 68.868 -0.110 0.000 1.157 178 T HN 1.942 nan 8.240 nan 0.000 0.550 179 G N 0.141 108.879 108.800 -0.102 0.000 2.148 179 G HA2 -0.187 3.773 3.960 -0.001 0.000 0.254 179 G HA3 -0.187 3.773 3.960 -0.001 0.000 0.254 179 G C -0.045 174.802 174.900 -0.089 0.000 0.981 179 G CA 0.320 45.367 45.100 -0.088 0.000 0.670 179 G HN 0.862 nan 8.290 nan 0.000 0.528 180 L N 0.518 121.683 121.223 -0.097 0.000 2.399 180 L HA 0.550 4.890 4.340 -0.001 0.000 0.266 180 L C 0.633 177.400 176.870 -0.171 0.000 1.114 180 L CA -0.425 54.357 54.840 -0.096 0.000 0.804 180 L CB 1.297 43.335 42.059 -0.035 0.000 1.146 180 L HN 0.082 nan 8.230 nan 0.000 0.451 181 T N 2.031 116.313 114.554 -0.452 0.000 2.758 181 T HA 0.294 4.643 4.350 -0.001 0.000 0.285 181 T C -0.075 174.257 174.700 -0.614 0.000 0.981 181 T CA -0.476 61.211 62.100 -0.689 0.000 0.965 181 T CB 0.970 68.975 68.868 -1.439 0.000 0.927 181 T HN 0.425 nan 8.240 nan 0.000 0.448 182 R N 2.601 122.873 120.500 -0.379 0.000 2.357 182 R HA 0.509 4.848 4.340 -0.001 0.000 0.296 182 R C 0.150 176.195 176.300 -0.424 0.000 1.052 182 R CA -0.278 55.486 56.100 -0.558 0.000 0.988 182 R CB 0.482 30.535 30.300 -0.411 0.000 1.025 182 R HN 0.788 nan 8.270 nan 0.000 0.469 183 T N -0.662 113.655 114.554 -0.395 0.000 2.887 183 T HA 0.191 4.540 4.350 -0.001 0.000 0.292 183 T C 0.845 175.491 174.700 -0.091 0.000 1.087 183 T CA -0.403 61.612 62.100 -0.142 0.000 1.009 183 T CB 1.690 70.593 68.868 0.058 0.000 1.203 183 T HN 0.611 nan 8.240 nan 0.000 0.518 184 T N -1.107 113.443 114.554 -0.006 0.000 3.129 184 T HA 0.499 4.849 4.350 -0.001 0.000 0.251 184 T C 1.073 175.800 174.700 0.044 0.000 1.117 184 T CA 0.064 62.165 62.100 0.002 0.000 1.034 184 T CB -0.529 68.342 68.868 0.005 0.000 0.968 184 T HN 0.996 nan 8.240 nan 0.000 0.526 190 A N 0.946 123.798 122.820 0.053 0.000 2.609 190 A HA 0.969 5.288 4.320 -0.001 0.000 0.291 190 A C -1.251 176.364 177.584 0.052 0.000 1.096 190 A CA -0.422 51.643 52.037 0.047 0.000 0.684 190 A CB 1.609 20.674 19.000 0.109 0.000 1.282 190 A HN 1.026 nan 8.150 nan 0.000 0.412 191 E N -0.535 119.689 120.200 0.039 0.000 2.433 191 E HA 0.540 4.890 4.350 -0.001 0.000 0.273 191 E C 0.083 176.706 176.600 0.039 0.000 0.950 191 E CA -0.922 55.501 56.400 0.038 0.000 0.796 191 E CB 1.828 31.542 29.700 0.024 0.000 1.330 191 E HN 0.999 nan 8.360 nan 0.000 0.455 192 G N -0.614 108.207 108.800 0.035 0.000 2.353 192 G HA2 0.310 4.270 3.960 -0.001 0.000 0.239 192 G HA3 0.310 4.270 3.960 -0.001 0.000 0.239 192 G C 0.841 175.756 174.900 0.025 0.000 1.295 192 G CA 0.648 45.768 45.100 0.034 0.000 0.884 192 G HN 0.739 nan 8.290 nan 0.000 0.537 193 G N 1.798 110.611 108.800 0.021 0.000 2.254 193 G HA2 -0.256 3.704 3.960 -0.001 0.000 0.225 193 G HA3 -0.256 3.704 3.960 -0.001 0.000 0.225 193 G C 0.892 175.784 174.900 -0.015 0.000 1.003 193 G CA 0.667 45.762 45.100 -0.008 0.000 0.622 193 G HN 0.610 nan 8.290 nan 0.000 0.507 194 D N 1.344 121.751 120.400 0.011 0.000 2.347 194 D HA 0.186 4.825 4.640 -0.001 0.000 0.213 194 D C 1.353 177.681 176.300 0.046 0.000 0.985 194 D CA 0.855 54.859 54.000 0.006 0.000 0.879 194 D CB 0.071 40.873 40.800 0.003 0.000 0.919 194 D HN 0.416 nan 8.370 nan 0.000 0.526 195 S N -0.657 115.092 115.700 0.082 0.000 2.560 195 S HA 0.370 4.839 4.470 -0.001 0.000 0.284 195 S C 1.558 176.207 174.600 0.082 0.000 1.327 195 S CA 0.425 58.706 58.200 0.134 0.000 1.055 195 S CB 1.321 64.658 63.200 0.229 0.000 0.868 195 S HN 0.420 nan 8.310 nan 0.000 0.506 196 G N 1.968 110.838 108.800 0.116 0.000 2.234 196 G HA2 -0.178 3.782 3.960 -0.001 0.000 0.235 196 G HA3 -0.178 3.782 3.960 -0.001 0.000 0.235 196 G C 0.429 175.407 174.900 0.131 0.000 0.997 196 G CA -0.196 44.988 45.100 0.140 0.000 0.623 196 G HN 1.132 nan 8.290 nan 0.000 0.514 197 G N 1.227 110.071 108.800 0.072 0.000 2.606 197 G HA2 0.557 4.516 3.960 -0.001 0.000 0.252 197 G HA3 0.557 4.516 3.960 -0.001 0.000 0.252 197 G C -1.749 173.079 174.900 -0.121 0.000 1.206 197 G CA -0.094 44.965 45.100 -0.068 0.000 0.861 197 G HN 0.374 nan 8.290 nan 0.000 0.561 198 P HA 0.238 nan 4.420 nan 0.000 0.281 198 P C -1.329 175.759 177.300 -0.354 0.000 1.249 198 P CA -0.522 62.263 63.100 -0.525 0.000 0.810 198 P CB 1.153 32.186 31.700 -1.112 0.000 1.008 199 W N 1.718 122.921 121.300 -0.162 0.000 2.656 199 W HA 0.552 5.212 4.660 -0.000 0.000 0.327 199 W C -0.092 176.397 176.519 -0.050 0.000 1.041 199 W CA -0.229 56.976 57.345 -0.233 0.000 1.229 199 W CB 1.294 30.407 29.460 -0.577 0.000 1.397 199 W HN 0.189 nan 8.180 nan 0.000 0.479 200 L N 1.453 122.724 121.223 0.080 0.000 2.225 200 L HA 0.812 5.151 4.340 -0.001 0.000 0.257 200 L C 1.395 178.325 176.870 0.100 0.000 1.101 200 L CA -1.250 53.674 54.840 0.139 0.000 1.073 200 L CB -0.077 42.108 42.059 0.209 0.000 1.627 200 L HN 0.557 nan 8.230 nan 0.000 0.518 208 Q N 2.233 122.075 119.800 0.069 0.000 2.340 208 Q HA 0.708 5.047 4.340 -0.001 0.000 0.259 208 Q C -0.045 175.972 176.000 0.029 0.000 0.964 208 Q CA 0.067 55.888 55.803 0.030 0.000 0.900 208 Q CB 1.590 30.343 28.738 0.025 0.000 1.228 208 Q HN 0.591 nan 8.270 nan 0.000 0.449 209 A N 2.960 125.739 122.820 -0.070 0.000 2.520 209 A HA 0.061 4.380 4.320 -0.001 0.000 0.245 209 A C 0.754 178.278 177.584 -0.101 0.000 1.072 209 A CA 0.222 52.147 52.037 -0.187 0.000 0.761 209 A CB 0.346 18.805 19.000 -0.901 0.000 1.004 209 A HN 0.634 nan 8.150 nan 0.000 0.499 210 Q N 1.151 120.953 119.800 0.002 0.000 2.471 210 Q HA 0.311 4.651 4.340 -0.001 0.000 0.241 210 Q C 0.844 176.737 176.000 -0.179 0.000 0.886 210 Q CA 1.189 56.929 55.803 -0.105 0.000 0.953 210 Q CB 0.883 29.470 28.738 -0.251 0.000 1.108 210 Q HN 1.141 nan 8.270 nan 0.000 0.575 211 G N 0.056 108.806 108.800 -0.083 0.000 2.320 211 G HA2 0.429 4.388 3.960 -0.001 0.000 0.296 211 G HA3 0.429 4.388 3.960 -0.001 0.000 0.296 211 G C -1.657 173.436 174.900 0.321 0.000 1.306 211 G CA -0.141 44.964 45.100 0.008 0.000 0.836 211 G HN 0.125 nan 8.290 nan 0.000 0.517 212 V N -2.528 117.590 119.914 0.340 0.000 2.823 212 V HA 0.850 4.969 4.120 -0.001 0.000 0.312 212 V C 0.187 176.555 176.094 0.457 0.000 1.072 212 V CA -0.744 61.805 62.300 0.414 0.000 0.937 212 V CB 1.417 33.428 31.823 0.314 0.000 1.013 212 V HN 0.934 nan 8.190 nan 0.000 0.430 213 T N 3.029 117.934 114.554 0.586 0.000 2.853 213 T HA 0.179 4.529 4.350 -0.001 0.000 0.298 213 T C 1.047 175.991 174.700 0.406 0.000 0.978 213 T CA 0.956 63.435 62.100 0.633 0.000 1.152 213 T CB 1.165 70.350 68.868 0.528 0.000 0.914 213 T HN 1.060 nan 8.240 nan 0.000 0.539 214 S N 2.157 118.102 115.700 0.409 0.000 2.502 214 S HA 0.519 4.988 4.470 -0.001 0.000 0.228 214 S C 0.864 175.649 174.600 0.307 0.000 1.061 214 S CA 0.598 59.029 58.200 0.386 0.000 0.935 214 S CB 0.042 63.479 63.200 0.396 0.000 0.809 214 S HN 1.058 nan 8.310 nan 0.000 0.510 215 G N -1.609 107.417 108.800 0.377 0.000 2.342 215 G HA2 0.526 4.486 3.960 -0.001 0.000 0.297 215 G HA3 0.526 4.486 3.960 -0.001 0.000 0.297 215 G C -0.348 174.839 174.900 0.478 0.000 1.313 215 G CA 0.021 45.316 45.100 0.326 0.000 0.830 215 G HN 1.108 nan 8.290 nan 0.000 0.506 216 G N -2.197 106.871 108.800 0.447 0.000 2.345 216 G HA2 0.636 4.595 3.960 -0.001 0.000 0.285 216 G HA3 0.636 4.595 3.960 -0.001 0.000 0.285 216 G C -1.107 173.958 174.900 0.275 0.000 1.297 216 G CA 0.910 46.268 45.100 0.430 0.000 0.875 216 G HN 1.645 nan 8.290 nan 0.000 0.506 217 T N -1.308 113.363 114.554 0.196 0.000 2.903 217 T HA 0.798 5.148 4.350 -0.001 0.000 0.299 217 T C 0.607 175.362 174.700 0.092 0.000 1.093 217 T CA 1.604 63.786 62.100 0.136 0.000 1.002 217 T CB 1.059 70.005 68.868 0.131 0.000 1.127 217 T HN 2.748 nan 8.240 nan 0.000 0.488 218 G N 1.598 110.441 108.800 0.072 0.000 2.481 218 G HA2 -0.209 3.751 3.960 -0.001 0.000 0.230 218 G HA3 -0.209 3.751 3.960 -0.001 0.000 0.230 218 G C 0.958 175.888 174.900 0.049 0.000 1.210 218 G CA 0.093 45.224 45.100 0.053 0.000 0.936 218 G HN 1.022 nan 8.290 nan 0.000 0.583 219 c N 1.546 120.157 118.600 0.018 0.000 2.791 219 c HA 0.453 5.023 4.570 -0.001 0.000 0.270 219 c C 1.600 175.697 174.090 0.011 0.000 1.257 219 c CA 0.428 56.764 56.329 0.011 0.000 1.699 219 c CB -1.272 41.239 42.510 0.003 0.000 1.904 219 c HN 0.625 nan 8.230 nan 0.000 0.603 223 G N 0.054 108.864 108.800 0.017 0.000 2.603 223 G HA2 0.466 4.425 3.960 -0.001 0.000 0.686 223 G HA3 0.466 4.425 3.960 -0.001 0.000 0.686 223 G C -0.261 174.653 174.900 0.024 0.000 1.286 223 G CA -0.317 44.794 45.100 0.018 0.000 0.871 223 G HN 1.309 nan 8.290 nan 0.000 0.568 224 G N -1.282 107.532 108.800 0.024 0.000 2.348 224 G HA2 0.816 4.776 3.960 -0.001 0.000 0.296 224 G HA3 0.816 4.776 3.960 -0.001 0.000 0.296 224 G C -0.737 174.171 174.900 0.014 0.000 1.258 224 G CA 0.289 45.406 45.100 0.029 0.000 0.868 224 G HN 2.229 nan 8.290 nan 0.000 0.488 225 I N -2.507 118.067 120.570 0.007 0.000 2.892 225 I HA 0.935 5.105 4.170 -0.001 0.000 0.306 225 I C -0.818 175.265 176.117 -0.057 0.000 1.078 225 I CA -0.906 60.353 61.300 -0.068 0.000 1.032 225 I CB 2.549 40.452 38.000 -0.161 0.000 1.229 225 I HN 0.501 nan 8.210 nan 0.000 0.435 226 T N 3.156 117.624 114.554 -0.143 0.000 2.933 226 T HA 0.576 4.926 4.350 -0.001 0.000 0.305 226 T C -1.072 173.468 174.700 -0.266 0.000 1.092 226 T CA -0.293 61.815 62.100 0.013 0.000 1.008 226 T CB 1.345 70.416 68.868 0.338 0.000 1.102 226 T HN 0.386 nan 8.240 nan 0.000 0.469 227 F N 2.863 122.861 119.950 0.080 0.000 2.443 227 F HA 0.721 5.248 4.527 -0.001 0.000 0.335 227 F C -0.126 175.640 175.800 -0.056 0.000 1.104 227 F CA -1.209 56.748 58.000 -0.072 0.000 1.013 227 F CB 1.161 40.166 39.000 0.008 0.000 1.136 227 F HN 0.567 nan 8.300 nan 0.000 0.470 228 F N 0.431 120.247 119.950 -0.224 0.000 2.522 228 F HA 0.645 5.172 4.527 -0.001 0.000 0.324 228 F C -0.602 175.140 175.800 -0.096 0.000 1.077 228 F CA -1.583 56.225 58.000 -0.319 0.000 0.944 228 F CB 1.190 39.516 39.000 -1.123 0.000 1.175 228 F HN 0.405 nan 8.300 nan 0.000 0.468 229 Q N 4.474 124.458 119.800 0.306 0.000 2.307 229 Q HA 0.447 4.786 4.340 -0.001 0.000 0.259 229 Q C -2.782 173.431 176.000 0.356 0.000 0.998 229 Q CA -2.095 53.857 55.803 0.248 0.000 0.923 229 Q CB 1.054 29.932 28.738 0.233 0.000 1.196 229 Q HN 0.401 nan 8.270 nan 0.000 0.416 230 P HA -0.077 nan 4.420 nan 0.000 0.265 230 P C 0.059 177.477 177.300 0.197 0.000 1.187 230 P CA -0.012 63.278 63.100 0.317 0.000 0.766 230 P CB 0.557 32.369 31.700 0.187 0.000 0.820 231 I N 3.292 123.953 120.570 0.152 0.000 2.406 231 I HA -0.157 4.013 4.170 -0.001 0.000 0.249 231 I C 1.535 177.688 176.117 0.059 0.000 1.122 231 I CA 1.544 62.906 61.300 0.104 0.000 1.431 231 I CB -0.558 37.440 38.000 -0.003 0.000 1.087 231 I HN 0.217 nan 8.210 nan 0.000 0.424 232 N N 1.060 119.781 118.700 0.035 0.000 2.120 232 N HA -0.099 4.641 4.740 -0.001 0.000 0.188 232 N C -0.769 174.758 175.510 0.029 0.000 1.024 232 N CA 1.703 54.763 53.050 0.015 0.000 0.852 232 N CB -1.851 36.639 38.487 0.005 0.000 1.003 232 N HN 0.313 nan 8.380 nan 0.000 0.424 233 P HA -0.088 nan 4.420 nan 0.000 0.218 233 P C 1.847 179.174 177.300 0.045 0.000 1.148 233 P CA 0.667 63.781 63.100 0.023 0.000 0.822 233 P CB 0.080 31.779 31.700 -0.001 0.000 0.784 234 L N -1.186 120.095 121.223 0.096 0.000 2.027 234 L HA -0.130 4.210 4.340 -0.001 0.000 0.206 234 L C 2.157 179.160 176.870 0.221 0.000 1.074 234 L CA 1.505 56.466 54.840 0.201 0.000 0.745 234 L CB -0.649 41.574 42.059 0.273 0.000 0.898 234 L HN -0.116 nan 8.230 nan 0.000 0.433 235 L N -0.913 120.382 121.223 0.120 0.000 2.046 235 L HA -0.186 4.153 4.340 -0.001 0.000 0.208 235 L C 2.610 179.498 176.870 0.029 0.000 1.077 235 L CA 1.239 56.112 54.840 0.055 0.000 0.747 235 L CB -0.661 41.395 42.059 -0.005 0.000 0.896 235 L HN 0.215 nan 8.230 nan 0.000 0.432 236 S N -1.108 114.605 115.700 0.022 0.000 2.356 236 S HA -0.220 4.250 4.470 -0.001 0.000 0.223 236 S C 1.923 176.506 174.600 -0.029 0.000 1.032 236 S CA 1.188 59.384 58.200 -0.006 0.000 1.005 236 S CB -0.429 62.769 63.200 -0.003 0.000 0.867 236 S HN 0.356 nan 8.310 nan 0.000 0.449 237 Y N 1.069 121.259 120.300 -0.183 0.000 2.165 237 Y HA -0.113 4.436 4.550 -0.001 0.000 0.286 237 Y C 1.462 177.149 175.900 -0.355 0.000 1.155 237 Y CA 1.484 59.379 58.100 -0.342 0.000 1.164 237 Y CB -0.282 37.816 38.460 -0.603 0.000 0.978 237 Y HN 0.259 nan 8.280 nan 0.000 0.513 238 F N -0.353 119.682 119.950 0.141 0.000 2.765 238 F HA 0.264 4.791 4.527 -0.000 0.000 0.302 238 F C 1.623 177.350 175.800 -0.120 0.000 1.111 238 F CA 0.324 58.349 58.000 0.043 0.000 1.359 238 F CB -0.051 38.976 39.000 0.045 0.000 1.097 238 F HN 0.085 nan 8.300 nan 0.000 0.577 239 G N 2.098 110.896 108.800 -0.004 0.000 2.333 239 G HA2 -0.290 3.670 3.960 -0.001 0.000 0.296 239 G HA3 -0.290 3.670 3.960 -0.001 0.000 0.296 239 G C -0.331 174.492 174.900 -0.127 0.000 1.059 239 G CA -0.163 44.901 45.100 -0.061 0.000 1.050 239 G HN 0.317 nan 8.290 nan 0.000 0.508 240 L N -0.957 120.174 121.223 -0.152 0.000 2.331 240 L HA 0.688 5.028 4.340 -0.001 0.000 0.275 240 L C 0.197 176.981 176.870 -0.143 0.000 1.022 240 L CA -1.175 53.519 54.840 -0.244 0.000 0.812 240 L CB 1.813 43.673 42.059 -0.331 0.000 1.257 240 L HN 0.129 nan 8.230 nan 0.000 0.435 241 Q N 1.866 121.584 119.800 -0.137 0.000 2.322 241 Q HA 0.475 4.815 4.340 -0.001 0.000 0.265 241 Q C -0.878 175.079 176.000 -0.071 0.000 0.985 241 Q CA -0.542 55.210 55.803 -0.086 0.000 0.849 241 Q CB 2.143 30.841 28.738 -0.066 0.000 1.274 241 Q HN 0.327 nan 8.270 nan 0.000 0.449 242 L N 2.696 123.881 121.223 -0.063 0.000 2.455 242 L HA 0.194 4.533 4.340 -0.001 0.000 0.272 242 L C -0.882 175.975 176.870 -0.022 0.000 1.174 242 L CA 0.088 54.896 54.840 -0.053 0.000 0.869 242 L CB 0.731 42.724 42.059 -0.110 0.000 1.130 242 L HN 0.494 nan 8.230 nan 0.000 0.474 243 V N 4.990 124.915 119.914 0.019 0.000 2.427 243 V HA 0.359 4.479 4.120 -0.001 0.000 0.268 243 V C 0.536 176.651 176.094 0.035 0.000 1.046 243 V CA 0.090 62.410 62.300 0.033 0.000 0.970 243 V CB 0.496 32.356 31.823 0.061 0.000 1.001 243 V HN 0.986 nan 8.190 nan 0.000 0.476 244 T N 2.259 116.824 114.554 0.019 0.000 2.924 244 T HA 0.891 5.240 4.350 -0.001 0.000 0.291 244 T C -0.035 174.678 174.700 0.021 0.000 1.045 244 T CA -0.282 61.829 62.100 0.017 0.000 1.015 244 T CB 2.213 71.079 68.868 -0.003 0.000 1.103 244 T HN 0.833 nan 8.240 nan 0.000 0.496 245 G N 0.000 108.814 108.800 0.023 0.000 5.446 245 G HA2 0.000 3.960 3.960 -0.001 0.000 0.244 245 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 245 G CA 0.000 45.112 45.100 0.020 0.000 0.502 245 G HN 0.000 nan 8.290 nan 0.000 0.925