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 1thj_1_B DATA FIRST_RESID 0 DATA SEQUENCE MQEITVDEFS NIRENPVTPW NPEPSAPVID PTAYIDPEAS VIGEVTIGAN DATA SEQUENCE VMVSPMASIR SDEGMPIFVG DRSNVQDGVV LHALETINEE GEPIEDNIVE DATA SEQUENCE VDGKEYAVYI GNNVSLAHQS QVHGPAAVGD DTFIGMQAFV FKSKVGNNCV DATA SEQUENCE LEPRSAAIGV TIPDGRYIPA GMVVTSQAEA DKLPEVTDDY AYSHTNEAVV DATA SEQUENCE YVNVHLAEGY KET 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 0 M HA 0.000 nan 4.480 nan 0.000 0.227 0 M C 0.000 176.297 176.300 -0.005 0.000 1.140 0 M CA 0.000 55.297 55.300 -0.004 0.000 0.988 0 M CB 0.000 32.597 32.600 -0.004 0.000 1.302 1 Q N 2.060 121.857 119.800 -0.006 0.000 2.222 1 Q HA 0.501 4.841 4.340 0.000 0.000 0.252 1 Q C -1.296 174.699 176.000 -0.007 0.000 0.926 1 Q CA -0.470 55.329 55.803 -0.007 0.000 0.899 1 Q CB 2.099 30.832 28.738 -0.007 0.000 1.250 1 Q HN 0.555 nan 8.270 nan 0.000 0.441 2 E N 2.673 122.868 120.200 -0.008 0.000 2.244 2 E HA 0.337 4.687 4.350 0.000 0.000 0.260 2 E C -1.355 175.238 176.600 -0.011 0.000 0.884 2 E CA -0.319 56.076 56.400 -0.009 0.000 0.777 2 E CB 1.034 30.729 29.700 -0.008 0.000 1.197 2 E HN 0.527 nan 8.360 nan 0.000 0.416 3 I N 3.471 124.033 120.570 -0.013 0.000 2.385 3 I HA 0.284 4.454 4.170 0.000 0.000 0.294 3 I C -0.359 175.747 176.117 -0.019 0.000 0.988 3 I CA -0.365 60.926 61.300 -0.016 0.000 1.265 3 I CB 1.905 39.895 38.000 -0.017 0.000 1.388 3 I HN 0.484 nan 8.210 nan 0.000 0.480 4 T N 5.523 120.064 114.554 -0.022 0.000 2.812 4 T HA 0.485 4.835 4.350 0.000 0.000 0.282 4 T C -0.354 174.325 174.700 -0.034 0.000 0.990 4 T CA -0.510 61.574 62.100 -0.025 0.000 0.960 4 T CB 1.939 70.795 68.868 -0.021 0.000 0.948 4 T HN 0.156 nan 8.240 nan 0.000 0.438 5 V N 2.788 122.675 119.914 -0.046 0.000 2.459 5 V HA 0.454 4.574 4.120 0.000 0.000 0.295 5 V C -0.438 175.605 176.094 -0.086 0.000 1.029 5 V CA -0.806 61.456 62.300 -0.064 0.000 0.874 5 V CB 1.918 33.697 31.823 -0.074 0.000 0.985 5 V HN 0.837 nan 8.190 nan 0.000 0.438 6 D N 2.990 123.334 120.400 -0.094 0.000 2.280 6 D HA 0.269 4.909 4.640 0.000 0.000 0.236 6 D C 0.800 176.971 176.300 -0.216 0.000 1.082 6 D CA -0.361 53.569 54.000 -0.116 0.000 0.834 6 D CB 1.706 42.471 40.800 -0.057 0.000 1.100 6 D HN 0.498 nan 8.370 nan 0.000 0.486 7 E N 2.539 122.484 120.200 -0.425 0.000 2.427 7 E HA -0.024 4.326 4.350 0.000 0.000 0.196 7 E C -0.058 175.960 176.600 -0.970 0.000 1.028 7 E CA 0.518 56.454 56.400 -0.773 0.000 0.864 7 E CB 0.257 29.278 29.700 -1.131 0.000 0.813 7 E HN 0.431 nan 8.360 nan 0.000 0.514 8 F N 0.247 120.178 119.950 -0.031 0.000 2.593 8 F HA 0.153 4.680 4.527 0.000 0.000 0.336 8 F C 1.100 176.878 175.800 -0.037 0.000 1.491 8 F CA -0.702 57.273 58.000 -0.041 0.000 1.114 8 F CB 0.229 39.201 39.000 -0.047 0.000 1.468 8 F HN -0.192 nan 8.300 nan 0.000 0.579 9 S N -1.079 114.665 115.700 0.073 0.000 2.522 9 S HA -0.137 4.333 4.470 0.000 0.000 0.227 9 S C 1.634 176.262 174.600 0.046 0.000 0.986 9 S CA 0.791 59.017 58.200 0.043 0.000 0.929 9 S CB -0.359 62.845 63.200 0.007 0.000 0.769 9 S HN 0.578 nan 8.310 nan 0.000 0.529 10 N N 1.810 120.549 118.700 0.064 0.000 2.422 10 N HA 0.044 4.784 4.740 0.000 0.000 0.181 10 N C 0.444 175.965 175.510 0.020 0.000 1.080 10 N CA 0.255 53.325 53.050 0.033 0.000 0.893 10 N CB -0.227 38.275 38.487 0.025 0.000 0.973 10 N HN 0.470 nan 8.380 nan 0.000 0.456 11 I N 2.476 123.071 120.570 0.042 0.000 2.448 11 I HA 0.203 4.373 4.170 0.000 0.000 0.284 11 I C 0.450 176.574 176.117 0.012 0.000 1.135 11 I CA -0.595 60.702 61.300 -0.005 0.000 1.207 11 I CB 0.188 38.152 38.000 -0.060 0.000 1.548 11 I HN -0.058 nan 8.210 nan 0.000 0.543 12 R N 3.300 123.806 120.500 0.010 0.000 2.650 12 R HA 0.475 4.815 4.340 0.000 0.000 0.232 12 R C -0.001 176.302 176.300 0.003 0.000 1.247 12 R CA -0.606 55.500 56.100 0.011 0.000 1.061 12 R CB 0.352 30.657 30.300 0.010 0.000 1.279 12 R HN 0.434 nan 8.270 nan 0.000 0.549 13 E N -0.165 120.038 120.200 0.004 0.000 2.423 13 E HA 0.295 4.645 4.350 0.000 0.000 0.269 13 E C -0.893 175.710 176.600 0.005 0.000 0.948 13 E CA -1.055 55.347 56.400 0.003 0.000 0.802 13 E CB 0.746 30.445 29.700 -0.001 0.000 1.339 13 E HN 0.211 nan 8.360 nan 0.000 0.445 14 N N 1.654 120.357 118.700 0.005 0.000 2.416 14 N HA 0.209 4.949 4.740 0.000 0.000 0.246 14 N C -2.095 173.404 175.510 -0.018 0.000 1.260 14 N CA -0.963 52.090 53.050 0.005 0.000 0.897 14 N CB 0.409 38.899 38.487 0.005 0.000 1.110 14 N HN 0.416 nan 8.380 nan 0.000 0.439 15 P HA 0.260 nan 4.420 nan 0.000 0.286 15 P C -0.921 176.309 177.300 -0.117 0.000 1.292 15 P CA -0.525 62.539 63.100 -0.060 0.000 0.842 15 P CB 1.165 32.836 31.700 -0.049 0.000 1.207 16 V N 0.969 120.803 119.914 -0.134 0.000 2.383 16 V HA 0.425 4.545 4.120 0.000 0.000 0.275 16 V C 0.816 176.739 176.094 -0.286 0.000 1.036 16 V CA 0.217 62.407 62.300 -0.183 0.000 0.889 16 V CB 0.574 32.323 31.823 -0.124 0.000 0.985 16 V HN 0.871 nan 8.190 nan 0.000 0.459 17 T N 2.617 116.891 114.554 -0.468 0.000 2.865 17 T HA 0.496 4.846 4.350 0.000 0.000 0.294 17 T C -2.362 171.979 174.700 -0.599 0.000 1.119 17 T CA -2.044 59.618 62.100 -0.730 0.000 1.007 17 T CB 2.140 70.025 68.868 -1.638 0.000 1.225 17 T HN 0.260 nan 8.240 nan 0.000 0.515 18 P HA 0.001 nan 4.420 nan 0.000 0.220 18 P C 0.618 177.928 177.300 0.017 0.000 1.144 18 P CA 1.125 64.162 63.100 -0.103 0.000 0.800 18 P CB -0.135 31.620 31.700 0.092 0.000 0.772 19 W N -2.716 118.592 121.300 0.013 0.000 3.177 19 W HA 0.364 5.024 4.660 0.000 0.000 0.309 19 W C -0.120 176.405 176.519 0.010 0.000 1.224 19 W CA -0.186 57.166 57.345 0.012 0.000 1.718 19 W CB -0.814 28.654 29.460 0.014 0.000 1.078 19 W HN -0.215 nan 8.180 nan 0.000 0.618 20 N N 1.892 120.373 118.700 -0.365 0.000 2.648 20 N HA 0.258 4.998 4.740 0.000 0.000 0.261 20 N C -1.779 173.612 175.510 -0.199 0.000 1.138 20 N CA -2.106 50.816 53.050 -0.215 0.000 0.804 20 N CB 1.594 39.931 38.487 -0.251 0.000 1.237 20 N HN -0.231 nan 8.380 nan 0.000 0.532 21 P HA 0.024 nan 4.420 nan 0.000 0.226 21 P C -0.854 176.408 177.300 -0.062 0.000 1.161 21 P CA 0.855 63.905 63.100 -0.083 0.000 0.804 21 P CB 0.360 32.031 31.700 -0.047 0.000 0.829 22 E N 0.250 120.422 120.200 -0.047 0.000 2.235 22 E HA 0.507 4.857 4.350 0.000 0.000 0.252 22 E C -2.904 173.679 176.600 -0.029 0.000 0.886 22 E CA -3.256 53.124 56.400 -0.033 0.000 0.767 22 E CB -0.006 29.683 29.700 -0.019 0.000 1.205 22 E HN -0.002 nan 8.360 nan 0.000 0.421 23 P HA 0.064 nan 4.420 nan 0.000 0.265 23 P C -0.722 176.571 177.300 -0.010 0.000 1.187 23 P CA 0.191 63.277 63.100 -0.024 0.000 0.766 23 P CB 0.711 32.395 31.700 -0.026 0.000 0.820 24 S N 0.664 116.362 115.700 -0.002 0.000 2.677 24 S HA 0.881 5.351 4.470 0.000 0.000 0.304 24 S C -0.743 173.858 174.600 0.002 0.000 1.108 24 S CA -0.742 57.459 58.200 0.003 0.000 0.944 24 S CB 2.154 65.361 63.200 0.012 0.000 1.127 24 S HN 0.539 nan 8.310 nan 0.000 0.511 25 A N 0.978 123.797 122.820 -0.002 0.000 2.454 25 A HA 0.865 5.185 4.320 0.000 0.000 0.302 25 A C -3.163 174.411 177.584 -0.017 0.000 1.079 25 A CA -2.168 49.864 52.037 -0.008 0.000 0.731 25 A CB 0.475 19.470 19.000 -0.009 0.000 1.299 25 A HN 0.530 nan 8.150 nan 0.000 0.413 26 P HA 0.211 nan 4.420 nan 0.000 0.265 26 P C -0.749 176.514 177.300 -0.062 0.000 1.193 26 P CA 0.172 63.242 63.100 -0.050 0.000 0.765 26 P CB 0.553 32.212 31.700 -0.069 0.000 0.823 27 V N 6.100 125.974 119.914 -0.066 0.000 2.328 27 V HA 0.316 4.436 4.120 0.000 0.000 0.278 27 V C 0.317 176.348 176.094 -0.105 0.000 1.021 27 V CA -0.157 62.101 62.300 -0.070 0.000 0.838 27 V CB 0.426 32.219 31.823 -0.050 0.000 0.999 27 V HN 0.401 nan 8.190 nan 0.000 0.447 28 I N 3.908 124.409 120.570 -0.115 0.000 2.382 28 I HA 0.326 4.496 4.170 0.000 0.000 0.286 28 I C 0.180 176.225 176.117 -0.119 0.000 1.002 28 I CA -0.512 60.705 61.300 -0.138 0.000 1.135 28 I CB 1.630 39.528 38.000 -0.171 0.000 1.288 28 I HN 0.521 nan 8.210 nan 0.000 0.448 29 D N 8.301 128.633 120.400 -0.114 0.000 2.488 29 D HA 0.010 4.650 4.640 0.000 0.000 0.238 29 D C -1.634 174.619 176.300 -0.078 0.000 1.138 29 D CA -0.994 52.955 54.000 -0.085 0.000 0.873 29 D CB 1.755 42.506 40.800 -0.082 0.000 1.183 29 D HN 0.246 nan 8.370 nan 0.000 0.458 30 P HA -0.133 nan 4.420 nan 0.000 0.217 30 P C 1.055 178.337 177.300 -0.030 0.000 1.148 30 P CA 1.579 64.651 63.100 -0.046 0.000 0.828 30 P CB 0.089 31.773 31.700 -0.028 0.000 0.783 31 T N -3.865 110.672 114.554 -0.028 0.000 3.088 31 T HA 0.292 4.642 4.350 0.000 0.000 0.259 31 T C 0.979 175.679 174.700 -0.001 0.000 1.122 31 T CA 0.084 62.176 62.100 -0.014 0.000 1.095 31 T CB -0.542 68.312 68.868 -0.023 0.000 0.930 31 T HN 0.036 nan 8.240 nan 0.000 0.508 32 A N 1.173 123.979 122.820 -0.024 0.000 2.386 32 A HA 0.537 4.857 4.320 0.000 0.000 0.248 32 A C -0.693 176.909 177.584 0.030 0.000 1.082 32 A CA -0.543 51.484 52.037 -0.018 0.000 0.789 32 A CB -0.006 18.945 19.000 -0.080 0.000 1.025 32 A HN 0.561 nan 8.150 nan 0.000 0.490 33 Y N 1.788 122.044 120.300 -0.073 0.000 2.326 33 Y HA 0.562 5.112 4.550 0.000 0.000 0.331 33 Y C -1.202 174.641 175.900 -0.094 0.000 0.962 33 Y CA -1.109 56.951 58.100 -0.065 0.000 1.167 33 Y CB 1.034 39.483 38.460 -0.019 0.000 1.148 33 Y HN 0.433 nan 8.280 nan 0.000 0.463 34 I N 6.464 126.600 120.570 -0.724 0.000 2.337 34 I HA 0.124 4.294 4.170 0.000 0.000 0.285 34 I C 0.115 175.769 176.117 -0.772 0.000 1.041 34 I CA -0.762 60.192 61.300 -0.576 0.000 1.199 34 I CB 0.524 38.295 38.000 -0.382 0.000 1.370 34 I HN 0.634 nan 8.210 nan 0.000 0.470 35 D N 8.973 128.969 120.400 -0.673 0.000 2.571 35 D HA -0.038 4.602 4.640 0.000 0.000 0.231 35 D C -1.330 174.841 176.300 -0.215 0.000 1.133 35 D CA -0.730 53.022 54.000 -0.412 0.000 0.862 35 D CB 1.522 42.237 40.800 -0.141 0.000 1.179 35 D HN 0.280 nan 8.370 nan 0.000 0.474 36 P HA -0.155 nan 4.420 nan 0.000 0.218 36 P C 0.495 177.785 177.300 -0.017 0.000 1.146 36 P CA 1.210 64.300 63.100 -0.016 0.000 0.813 36 P CB 0.257 31.973 31.700 0.027 0.000 0.778 37 E N -0.854 119.330 120.200 -0.026 0.000 2.419 37 E HA 0.299 4.649 4.350 0.000 0.000 0.190 37 E C 0.581 177.164 176.600 -0.028 0.000 1.040 37 E CA -0.489 55.901 56.400 -0.018 0.000 0.900 37 E CB 0.298 29.995 29.700 -0.005 0.000 1.054 37 E HN 0.203 nan 8.360 nan 0.000 0.462 38 A N 0.709 123.498 122.820 -0.051 0.000 2.247 38 A HA 0.574 4.894 4.320 0.000 0.000 0.313 38 A C -0.160 177.396 177.584 -0.047 0.000 1.109 38 A CA -0.469 51.534 52.037 -0.057 0.000 0.890 38 A CB 1.504 20.449 19.000 -0.093 0.000 1.239 38 A HN 0.052 nan 8.150 nan 0.000 0.506 39 S N -0.612 115.061 115.700 -0.044 0.000 2.736 39 S HA 0.543 5.013 4.470 0.000 0.000 0.285 39 S C -1.550 173.027 174.600 -0.038 0.000 1.163 39 S CA -0.457 57.723 58.200 -0.033 0.000 1.025 39 S CB 0.784 63.971 63.200 -0.021 0.000 1.030 39 S HN 0.919 nan 8.310 nan 0.000 0.486 40 V N 6.710 126.599 119.914 -0.043 0.000 2.444 40 V HA 0.623 4.743 4.120 0.000 0.000 0.294 40 V C -0.428 175.651 176.094 -0.026 0.000 1.022 40 V CA -0.501 61.772 62.300 -0.045 0.000 0.850 40 V CB 1.205 32.982 31.823 -0.076 0.000 0.992 40 V HN 0.857 nan 8.190 nan 0.000 0.426 41 I N 3.467 124.033 120.570 -0.007 0.000 2.647 41 I HA 0.807 4.977 4.170 0.000 0.000 0.295 41 I C 0.716 176.845 176.117 0.021 0.000 1.078 41 I CA -0.219 61.087 61.300 0.008 0.000 1.048 41 I CB 2.099 40.112 38.000 0.023 0.000 1.239 41 I HN 0.881 nan 8.210 nan 0.000 0.421 42 G N 4.406 113.218 108.800 0.019 0.000 2.642 42 G HA2 -0.242 3.718 3.960 0.000 0.000 0.231 42 G HA3 -0.242 3.718 3.960 0.000 0.000 0.231 42 G C -0.208 174.705 174.900 0.021 0.000 1.338 42 G CA -0.409 44.708 45.100 0.029 0.000 0.883 42 G HN 0.803 nan 8.290 nan 0.000 0.570 43 E N -0.181 120.040 120.200 0.035 0.000 1.833 43 E HA 0.392 4.742 4.350 0.000 0.000 0.258 43 E C 0.051 176.673 176.600 0.036 0.000 1.257 43 E CA -0.168 56.253 56.400 0.035 0.000 1.003 43 E CB -0.159 29.572 29.700 0.051 0.000 1.068 43 E HN 0.525 nan 8.360 nan 0.000 0.422 44 V N 3.044 122.964 119.914 0.009 0.000 2.914 44 V HA 0.403 4.523 4.120 0.000 0.000 0.314 44 V C -0.206 175.857 176.094 -0.051 0.000 1.084 44 V CA -0.782 61.510 62.300 -0.014 0.000 0.963 44 V CB 2.629 34.428 31.823 -0.039 0.000 1.025 44 V HN 0.459 nan 8.190 nan 0.000 0.432 45 T N 4.722 119.211 114.554 -0.108 0.000 2.965 45 T HA 0.588 4.938 4.350 0.000 0.000 0.306 45 T C -0.616 173.851 174.700 -0.387 0.000 0.991 45 T CA -0.101 61.873 62.100 -0.209 0.000 1.001 45 T CB 0.633 69.394 68.868 -0.178 0.000 0.984 45 T HN 0.364 nan 8.240 nan 0.000 0.446 46 I N 2.444 122.836 120.570 -0.298 0.000 2.412 46 I HA 0.587 4.757 4.170 0.000 0.000 0.296 46 I C 1.063 177.008 176.117 -0.287 0.000 0.987 46 I CA -0.637 60.482 61.300 -0.302 0.000 1.180 46 I CB 1.770 39.647 38.000 -0.205 0.000 1.340 46 I HN 0.679 nan 8.210 nan 0.000 0.455 47 G N 3.480 112.101 108.800 -0.299 0.000 2.583 47 G HA2 0.610 4.570 3.960 0.000 0.000 0.280 47 G HA3 0.610 4.570 3.960 0.000 0.000 0.280 47 G C -0.344 174.483 174.900 -0.121 0.000 1.376 47 G CA -0.590 44.385 45.100 -0.208 0.000 1.043 47 G HN 0.748 nan 8.290 nan 0.000 0.538 48 A N -0.268 122.505 122.820 -0.078 0.000 2.540 48 A HA 0.324 4.644 4.320 0.000 0.000 0.239 48 A C 1.052 178.610 177.584 -0.043 0.000 1.061 48 A CA 0.532 52.539 52.037 -0.050 0.000 0.758 48 A CB -0.335 18.647 19.000 -0.030 0.000 0.991 48 A HN 1.011 nan 8.150 nan 0.000 0.502 49 N N -0.410 118.268 118.700 -0.035 0.000 2.753 49 N HA -0.158 4.582 4.740 0.000 0.000 0.251 49 N C -0.115 175.385 175.510 -0.017 0.000 1.097 49 N CA 0.952 53.987 53.050 -0.026 0.000 0.786 49 N CB -1.661 36.804 38.487 -0.036 0.000 1.137 49 N HN 0.454 nan 8.380 nan 0.000 0.566 50 V N 1.582 121.477 119.914 -0.032 0.000 2.740 50 V HA 0.097 4.217 4.120 0.000 0.000 0.303 50 V C 0.950 177.048 176.094 0.007 0.000 1.054 50 V CA 0.478 62.758 62.300 -0.033 0.000 1.106 50 V CB 1.479 33.255 31.823 -0.078 0.000 0.957 50 V HN 0.190 nan 8.190 nan 0.000 0.486 51 M N 5.734 125.347 119.600 0.021 0.000 2.027 51 M HA 0.369 4.849 4.480 0.000 0.000 0.329 51 M C -0.999 175.320 176.300 0.032 0.000 0.971 51 M CA -0.414 54.931 55.300 0.075 0.000 0.933 51 M CB 1.113 33.762 32.600 0.082 0.000 1.392 51 M HN 0.408 nan 8.290 nan 0.000 0.394 52 V N 4.239 124.155 119.914 0.003 0.000 2.353 52 V HA 0.264 4.384 4.120 0.000 0.000 0.264 52 V C 0.702 176.771 176.094 -0.043 0.000 1.049 52 V CA -0.144 62.126 62.300 -0.050 0.000 0.896 52 V CB 0.781 32.542 31.823 -0.103 0.000 1.025 52 V HN 0.846 nan 8.190 nan 0.000 0.475 53 S N 7.020 122.704 115.700 -0.026 0.000 2.634 53 S HA 0.347 4.817 4.470 0.000 0.000 0.261 53 S C -2.254 172.329 174.600 -0.029 0.000 1.271 53 S CA -0.766 57.422 58.200 -0.020 0.000 0.985 53 S CB 0.567 63.769 63.200 0.003 0.000 0.968 53 S HN 0.537 nan 8.310 nan 0.000 0.568 54 P HA 0.065 nan 4.420 nan 0.000 0.267 54 P C 0.392 177.692 177.300 0.000 0.000 1.200 54 P CA 0.425 63.518 63.100 -0.011 0.000 0.772 54 P CB 0.177 31.881 31.700 0.007 0.000 0.855 55 M N -2.318 117.279 119.600 -0.005 0.000 2.871 55 M HA -0.252 4.228 4.480 0.000 0.000 0.174 55 M C 0.413 176.710 176.300 -0.005 0.000 0.655 55 M CA 1.073 56.373 55.300 -0.001 0.000 0.654 55 M CB -3.130 29.477 32.600 0.012 0.000 2.369 55 M HN 0.416 nan 8.290 nan 0.000 0.306 56 A N 0.751 123.563 122.820 -0.014 0.000 2.425 56 A HA 0.516 4.836 4.320 0.000 0.000 0.242 56 A C 0.735 178.305 177.584 -0.023 0.000 1.077 56 A CA 0.738 52.764 52.037 -0.019 0.000 0.781 56 A CB 0.509 19.489 19.000 -0.034 0.000 1.020 56 A HN 0.542 nan 8.150 nan 0.000 0.494 57 S N 1.082 116.770 115.700 -0.019 0.000 2.775 57 S HA 0.529 4.999 4.470 0.000 0.000 0.277 57 S C -0.946 173.646 174.600 -0.013 0.000 1.156 57 S CA -0.507 57.681 58.200 -0.020 0.000 1.081 57 S CB -0.097 63.091 63.200 -0.021 0.000 1.054 57 S HN 0.505 nan 8.310 nan 0.000 0.482 58 I N 4.976 125.536 120.570 -0.017 0.000 2.328 58 I HA 0.494 4.664 4.170 0.000 0.000 0.287 58 I C 0.260 176.386 176.117 0.014 0.000 1.012 58 I CA -0.473 60.822 61.300 -0.008 0.000 1.195 58 I CB 1.318 39.299 38.000 -0.033 0.000 1.350 58 I HN 0.450 nan 8.210 nan 0.000 0.464 59 R N 4.390 124.925 120.500 0.058 0.000 2.472 59 R HA 0.265 4.605 4.340 0.000 0.000 0.294 59 R C -0.701 175.709 176.300 0.183 0.000 1.243 59 R CA -0.144 56.020 56.100 0.106 0.000 1.023 59 R CB 1.347 31.695 30.300 0.080 0.000 1.157 59 R HN 0.566 nan 8.270 nan 0.000 0.530 60 S N 2.980 118.742 115.700 0.104 0.000 3.681 60 S HA 0.072 4.542 4.470 0.000 0.000 0.203 60 S C 0.157 174.826 174.600 0.115 0.000 1.408 60 S CA -0.523 57.727 58.200 0.083 0.000 0.942 60 S CB 0.128 63.361 63.200 0.055 0.000 1.437 60 S HN 0.746 nan 8.310 nan 0.000 0.482 61 D N 1.255 121.762 120.400 0.178 0.000 2.489 61 D HA 0.079 4.719 4.640 0.000 0.000 0.231 61 D C 1.097 177.637 176.300 0.400 0.000 1.114 61 D CA -0.070 54.073 54.000 0.238 0.000 0.842 61 D CB -0.076 40.858 40.800 0.224 0.000 1.133 61 D HN 0.564 nan 8.370 nan 0.000 0.506 62 E N 0.703 121.057 120.200 0.256 0.000 2.101 62 E HA 0.230 4.580 4.350 0.000 0.000 0.194 62 E C 0.609 177.187 176.600 -0.036 0.000 0.950 62 E CA 0.233 56.706 56.400 0.123 0.000 0.917 62 E CB 0.274 29.922 29.700 -0.085 0.000 0.963 62 E HN 0.138 nan 8.360 nan 0.000 0.476 63 G N 1.254 109.965 108.800 -0.148 0.000 2.335 63 G HA2 0.559 4.519 3.960 0.000 0.000 0.316 63 G HA3 0.559 4.519 3.960 0.000 0.000 0.316 63 G C -0.776 174.104 174.900 -0.033 0.000 1.129 63 G CA -0.428 44.613 45.100 -0.098 0.000 0.899 63 G HN 0.090 nan 8.290 nan 0.000 0.448 64 M N 3.380 122.998 119.600 0.031 0.000 2.572 64 M HA 0.494 4.974 4.480 0.000 0.000 0.299 64 M C -2.380 173.961 176.300 0.068 0.000 1.205 64 M CA -1.729 53.607 55.300 0.059 0.000 0.876 64 M CB 3.492 36.140 32.600 0.081 0.000 1.728 64 M HN 0.327 nan 8.290 nan 0.000 0.458 65 P HA 0.609 nan 4.420 nan 0.000 0.288 65 P C -1.372 176.032 177.300 0.173 0.000 1.297 65 P CA -0.537 62.640 63.100 0.130 0.000 0.864 65 P CB 1.531 33.325 31.700 0.158 0.000 1.237 66 I N 0.277 120.933 120.570 0.144 0.000 2.433 66 I HA 0.400 4.570 4.170 0.000 0.000 0.292 66 I C -0.552 175.660 176.117 0.159 0.000 1.001 66 I CA -0.778 60.595 61.300 0.121 0.000 1.119 66 I CB 1.468 39.492 38.000 0.040 0.000 1.289 66 I HN 0.249 nan 8.210 nan 0.000 0.438 67 F N 7.032 126.946 119.950 -0.060 0.000 2.529 67 F HA 0.649 5.176 4.527 0.000 0.000 0.320 67 F C -1.208 174.414 175.800 -0.297 0.000 1.118 67 F CA -0.720 57.185 58.000 -0.159 0.000 0.915 67 F CB 1.563 40.431 39.000 -0.220 0.000 1.161 67 F HN 0.027 nan 8.300 nan 0.000 0.445 68 V N 6.428 126.034 119.914 -0.513 0.000 2.380 68 V HA 0.542 4.662 4.120 0.000 0.000 0.286 68 V C 0.642 176.428 176.094 -0.515 0.000 1.015 68 V CA -0.584 61.515 62.300 -0.336 0.000 0.834 68 V CB 0.848 32.529 31.823 -0.237 0.000 1.009 68 V HN 1.033 nan 8.190 nan 0.000 0.428 69 G N 3.006 111.692 108.800 -0.191 0.000 2.712 69 G HA2 0.229 4.189 3.960 0.000 0.000 0.258 69 G HA3 0.229 4.189 3.960 0.000 0.000 0.258 69 G C -0.348 174.504 174.900 -0.080 0.000 1.241 69 G CA -0.382 44.707 45.100 -0.018 0.000 0.923 69 G HN 0.659 nan 8.290 nan 0.000 0.548 70 D N -0.375 120.019 120.400 -0.009 0.000 2.414 70 D HA 0.245 4.885 4.640 0.000 0.000 0.242 70 D C 1.103 177.404 176.300 0.002 0.000 1.129 70 D CA 0.290 54.282 54.000 -0.014 0.000 0.885 70 D CB 0.552 41.363 40.800 0.018 0.000 1.198 70 D HN 0.507 nan 8.370 nan 0.000 0.437 71 R N -0.509 119.987 120.500 -0.007 0.000 4.016 71 R HA -0.178 4.162 4.340 0.000 0.000 0.385 71 R C 0.120 176.431 176.300 0.017 0.000 1.158 71 R CA 0.622 56.728 56.100 0.010 0.000 1.117 71 R CB -2.093 28.226 30.300 0.031 0.000 1.635 71 R HN 0.338 nan 8.270 nan 0.000 0.560 72 S N 0.973 116.672 115.700 -0.002 0.000 2.661 72 S HA 0.391 4.861 4.470 0.000 0.000 0.265 72 S C 0.297 174.891 174.600 -0.010 0.000 1.225 72 S CA -0.341 57.858 58.200 -0.002 0.000 0.986 72 S CB 0.959 64.145 63.200 -0.024 0.000 1.008 72 S HN 0.485 nan 8.310 nan 0.000 0.565 73 N N -2.005 116.686 118.700 -0.015 0.000 2.371 73 N HA 0.477 5.217 4.740 0.000 0.000 0.280 73 N C -1.980 173.501 175.510 -0.049 0.000 1.084 73 N CA -0.858 52.178 53.050 -0.023 0.000 0.892 73 N CB 1.191 39.678 38.487 0.001 0.000 1.653 73 N HN 0.219 nan 8.380 nan 0.000 0.480 74 V N 1.516 121.397 119.914 -0.054 0.000 2.304 74 V HA 0.310 4.430 4.120 0.000 0.000 0.278 74 V C 0.086 176.139 176.094 -0.068 0.000 1.018 74 V CA -0.570 61.691 62.300 -0.065 0.000 0.814 74 V CB 0.444 32.230 31.823 -0.061 0.000 1.021 74 V HN 0.695 nan 8.190 nan 0.000 0.440 75 Q N 1.624 121.361 119.800 -0.104 0.000 2.272 75 Q HA 0.282 4.622 4.340 0.000 0.000 0.192 75 Q C -0.511 175.463 176.000 -0.044 0.000 1.059 75 Q CA -0.861 54.864 55.803 -0.130 0.000 1.084 75 Q CB 0.714 29.232 28.738 -0.367 0.000 1.139 75 Q HN 0.699 nan 8.270 nan 0.000 0.593 76 D N -0.178 120.244 120.400 0.038 0.000 2.525 76 D HA 0.188 4.828 4.640 0.000 0.000 0.235 76 D C 0.988 177.336 176.300 0.080 0.000 1.137 76 D CA 1.403 55.461 54.000 0.096 0.000 0.868 76 D CB 0.058 40.972 40.800 0.190 0.000 1.180 76 D HN 0.794 nan 8.370 nan 0.000 0.465 77 G N 0.704 109.531 108.800 0.046 0.000 2.302 77 G HA2 -0.326 3.634 3.960 0.000 0.000 0.263 77 G HA3 -0.326 3.634 3.960 0.000 0.000 0.263 77 G C 0.531 175.446 174.900 0.025 0.000 0.995 77 G CA 0.334 45.456 45.100 0.037 0.000 0.622 77 G HN 0.581 nan 8.290 nan 0.000 0.538 78 V N 0.607 120.530 119.914 0.014 0.000 2.901 78 V HA 0.363 4.483 4.120 0.000 0.000 0.307 78 V C 0.880 176.978 176.094 0.008 0.000 1.084 78 V CA 0.481 62.784 62.300 0.005 0.000 1.184 78 V CB 1.577 33.386 31.823 -0.023 0.000 0.941 78 V HN 0.423 nan 8.190 nan 0.000 0.493 79 V N 5.826 125.754 119.914 0.023 0.000 2.709 79 V HA 0.525 4.645 4.120 0.000 0.000 0.308 79 V C -0.383 175.733 176.094 0.036 0.000 1.062 79 V CA -0.561 61.755 62.300 0.028 0.000 0.901 79 V CB 1.895 33.744 31.823 0.044 0.000 1.003 79 V HN 0.614 nan 8.190 nan 0.000 0.425 80 L N 4.646 125.884 121.223 0.025 0.000 2.365 80 L HA 0.741 5.081 4.340 0.000 0.000 0.273 80 L C -0.637 176.263 176.870 0.050 0.000 1.000 80 L CA -0.509 54.339 54.840 0.012 0.000 0.819 80 L CB 1.996 44.050 42.059 -0.009 0.000 1.284 80 L HN 0.750 nan 8.230 nan 0.000 0.418 81 H N 1.311 120.242 119.070 -0.232 0.000 2.987 81 H HA 0.702 5.258 4.556 0.000 0.000 0.316 81 H C -1.927 172.970 175.328 -0.717 0.000 1.380 81 H CA -0.409 55.428 56.048 -0.352 0.000 1.160 81 H CB 2.517 32.118 29.762 -0.268 0.000 1.865 81 H HN 0.773 nan 8.280 nan 0.000 0.521 82 A N 2.236 124.436 122.820 -1.032 0.000 2.569 82 A HA 0.577 4.897 4.320 0.000 0.000 0.290 82 A C -1.495 175.869 177.584 -0.368 0.000 1.136 82 A CA -0.718 50.950 52.037 -0.614 0.000 0.710 82 A CB 1.597 20.437 19.000 -0.266 0.000 1.303 82 A HN 0.428 nan 8.150 nan 0.000 0.413 83 L N 0.861 122.078 121.223 -0.011 0.000 2.375 83 L HA 0.340 4.680 4.340 0.000 0.000 0.271 83 L C 0.915 177.724 176.870 -0.103 0.000 1.107 83 L CA -0.376 54.475 54.840 0.019 0.000 0.806 83 L CB 0.935 43.076 42.059 0.137 0.000 1.146 83 L HN 0.877 nan 8.230 nan 0.000 0.447 84 E N 0.713 120.796 120.200 -0.195 0.000 3.072 84 E HA -0.156 4.194 4.350 0.000 0.000 0.241 84 E C 0.586 177.094 176.600 -0.154 0.000 0.962 84 E CA 0.349 56.572 56.400 -0.295 0.000 0.955 84 E CB 0.485 29.918 29.700 -0.444 0.000 0.899 84 E HN 0.714 nan 8.360 nan 0.000 0.547 85 T N 2.309 116.804 114.554 -0.098 0.000 3.081 85 T HA 0.147 4.497 4.350 0.000 0.000 0.255 85 T C 0.769 175.461 174.700 -0.012 0.000 1.113 85 T CA -0.090 61.990 62.100 -0.034 0.000 1.082 85 T CB 0.379 69.246 68.868 -0.003 0.000 0.939 85 T HN 0.217 nan 8.240 nan 0.000 0.506 86 I N 2.995 123.564 120.570 -0.002 0.000 2.686 86 I HA 0.446 4.616 4.170 0.000 0.000 0.295 86 I C -0.731 175.417 176.117 0.052 0.000 1.114 86 I CA -1.282 60.046 61.300 0.046 0.000 1.038 86 I CB 2.094 40.159 38.000 0.109 0.000 1.238 86 I HN 0.220 nan 8.210 nan 0.000 0.420 87 N N 3.736 122.470 118.700 0.057 0.000 2.476 87 N HA 0.160 4.900 4.740 0.000 0.000 0.287 87 N C 0.416 176.008 175.510 0.138 0.000 1.262 87 N CA -0.572 52.520 53.050 0.069 0.000 0.980 87 N CB 0.233 38.742 38.487 0.037 0.000 1.163 87 N HN 0.599 nan 8.380 nan 0.000 0.592 88 E N -1.845 118.441 120.200 0.144 0.000 2.516 88 E HA -0.070 4.280 4.350 0.000 0.000 0.199 88 E C -0.086 176.566 176.600 0.088 0.000 1.069 88 E CA 0.786 57.274 56.400 0.146 0.000 0.876 88 E CB -0.205 29.583 29.700 0.147 0.000 0.843 88 E HN 0.602 nan 8.360 nan 0.000 0.530 89 E N -0.125 120.116 120.200 0.069 0.000 2.526 89 E HA 0.173 4.523 4.350 0.000 0.000 0.208 89 E C 0.809 177.435 176.600 0.043 0.000 0.997 89 E CA 0.496 56.924 56.400 0.046 0.000 0.961 89 E CB 1.122 30.843 29.700 0.035 0.000 1.030 89 E HN 0.389 nan 8.360 nan 0.000 0.483 90 G N 1.101 109.934 108.800 0.056 0.000 2.136 90 G HA2 -0.243 3.717 3.960 0.000 0.000 0.242 90 G HA3 -0.243 3.717 3.960 0.000 0.000 0.242 90 G C -0.284 174.638 174.900 0.036 0.000 0.989 90 G CA -0.109 45.020 45.100 0.048 0.000 0.682 90 G HN 0.153 nan 8.290 nan 0.000 0.522 91 E N 0.844 121.064 120.200 0.034 0.000 2.200 91 E HA 0.346 4.696 4.350 0.000 0.000 0.283 91 E C -2.533 174.078 176.600 0.018 0.000 1.015 91 E CA -1.912 54.501 56.400 0.021 0.000 0.819 91 E CB 1.477 31.187 29.700 0.017 0.000 1.081 91 E HN 0.150 nan 8.360 nan 0.000 0.397 92 P HA 0.095 nan 4.420 nan 0.000 0.268 92 P C -0.144 177.155 177.300 -0.002 0.000 1.204 92 P CA 0.192 63.295 63.100 0.005 0.000 0.768 92 P CB 0.417 32.115 31.700 -0.002 0.000 0.842 93 I N 3.711 124.276 120.570 -0.007 0.000 2.224 93 I HA 0.032 4.202 4.170 0.000 0.000 0.293 93 I C 1.505 177.614 176.117 -0.014 0.000 1.155 93 I CA -0.179 61.113 61.300 -0.014 0.000 1.297 93 I CB 0.086 38.070 38.000 -0.027 0.000 1.487 93 I HN 0.401 nan 8.210 nan 0.000 0.564 94 E N 2.587 122.779 120.200 -0.012 0.000 2.136 94 E HA -0.275 4.075 4.350 0.000 0.000 0.208 94 E C 1.181 177.771 176.600 -0.016 0.000 1.035 94 E CA 1.698 58.090 56.400 -0.014 0.000 0.838 94 E CB 0.057 29.748 29.700 -0.015 0.000 0.748 94 E HN 0.603 nan 8.360 nan 0.000 0.459 95 D N 0.600 120.989 120.400 -0.019 0.000 2.172 95 D HA -0.139 4.501 4.640 0.000 0.000 0.196 95 D C 1.175 177.463 176.300 -0.020 0.000 0.999 95 D CA 0.887 54.873 54.000 -0.024 0.000 0.856 95 D CB -0.296 40.489 40.800 -0.026 0.000 0.934 95 D HN 0.156 nan 8.370 nan 0.000 0.453 96 N N -0.090 118.604 118.700 -0.010 0.000 2.268 96 N HA 0.133 4.873 4.740 0.000 0.000 0.204 96 N C 0.073 175.591 175.510 0.014 0.000 1.124 96 N CA 0.043 53.096 53.050 0.006 0.000 0.838 96 N CB 1.058 39.549 38.487 0.005 0.000 0.994 96 N HN 0.269 nan 8.380 nan 0.000 0.489 97 I N 0.326 120.901 120.570 0.008 0.000 2.441 97 I HA 0.285 4.455 4.170 0.000 0.000 0.295 97 I C -0.426 175.704 176.117 0.022 0.000 0.994 97 I CA -0.891 60.421 61.300 0.020 0.000 1.144 97 I CB 2.595 40.598 38.000 0.005 0.000 1.314 97 I HN -0.303 nan 8.210 nan 0.000 0.445 98 V N 6.048 125.994 119.914 0.053 0.000 2.667 98 V HA 0.417 4.537 4.120 0.000 0.000 0.308 98 V C -0.579 175.558 176.094 0.070 0.000 1.048 98 V CA -0.293 62.033 62.300 0.043 0.000 0.928 98 V CB 2.123 33.972 31.823 0.043 0.000 1.004 98 V HN 0.818 nan 8.190 nan 0.000 0.444 99 E N 3.881 124.090 120.200 0.015 0.000 2.176 99 E HA 0.643 4.993 4.350 0.000 0.000 0.267 99 E C -1.892 174.682 176.600 -0.045 0.000 0.893 99 E CA -0.515 55.892 56.400 0.010 0.000 0.761 99 E CB 2.000 31.685 29.700 -0.025 0.000 1.133 99 E HN 0.487 nan 8.360 nan 0.000 0.409 100 V N 4.951 124.857 119.914 -0.012 0.000 2.447 100 V HA 0.185 4.305 4.120 0.000 0.000 0.292 100 V C -0.766 175.278 176.094 -0.083 0.000 1.021 100 V CA -0.787 61.393 62.300 -0.201 0.000 0.850 100 V CB 1.550 32.927 31.823 -0.743 0.000 1.005 100 V HN 0.914 nan 8.190 nan 0.000 0.426 101 D N 4.170 124.513 120.400 -0.094 0.000 2.723 101 D HA -0.184 4.456 4.640 0.000 0.000 0.236 101 D C 1.338 177.620 176.300 -0.030 0.000 1.138 101 D CA 1.662 55.631 54.000 -0.051 0.000 0.676 101 D CB -1.132 39.646 40.800 -0.037 0.000 1.069 101 D HN 1.443 nan 8.370 nan 0.000 0.430 102 G N -0.921 107.856 108.800 -0.039 0.000 2.184 102 G HA2 -0.391 3.569 3.960 0.000 0.000 0.264 102 G HA3 -0.391 3.569 3.960 0.000 0.000 0.264 102 G C 0.266 175.125 174.900 -0.068 0.000 0.975 102 G CA 1.021 46.095 45.100 -0.043 0.000 0.642 102 G HN 0.515 nan 8.290 nan 0.000 0.536 103 K N 0.940 121.290 120.400 -0.084 0.000 2.164 103 K HA 0.638 4.958 4.320 0.000 0.000 0.258 103 K C 0.035 176.436 176.600 -0.331 0.000 0.951 103 K CA -0.595 55.546 56.287 -0.244 0.000 0.844 103 K CB 1.761 34.052 32.500 -0.348 0.000 1.099 103 K HN 0.370 nan 8.250 nan 0.000 0.435 104 E N 1.684 121.651 120.200 -0.389 0.000 2.277 104 E HA 0.335 4.685 4.350 0.000 0.000 0.274 104 E C -0.954 175.398 176.600 -0.413 0.000 1.022 104 E CA -0.601 55.654 56.400 -0.242 0.000 0.853 104 E CB 0.876 30.498 29.700 -0.130 0.000 1.086 104 E HN 0.368 nan 8.360 nan 0.000 0.397 105 Y N -1.000 119.312 120.300 0.020 0.000 2.597 105 Y HA 0.387 4.937 4.550 0.000 0.000 0.340 105 Y C 0.481 176.407 175.900 0.042 0.000 1.097 105 Y CA -0.876 57.260 58.100 0.061 0.000 1.037 105 Y CB 1.603 40.139 38.460 0.127 0.000 1.305 105 Y HN 0.595 nan 8.280 nan 0.000 0.463 106 A N 0.533 123.481 122.820 0.214 0.000 1.956 106 A HA 0.436 4.756 4.320 0.000 0.000 0.212 106 A C -0.095 177.548 177.584 0.099 0.000 1.188 106 A CA 0.744 52.843 52.037 0.102 0.000 0.675 106 A CB 0.265 19.287 19.000 0.036 0.000 0.845 106 A HN 0.364 nan 8.150 nan 0.000 0.455 107 V N -0.670 119.323 119.914 0.132 0.000 2.668 107 V HA 0.392 4.512 4.120 0.000 0.000 0.304 107 V C -1.704 174.454 176.094 0.106 0.000 1.071 107 V CA -0.540 61.813 62.300 0.088 0.000 0.894 107 V CB 1.691 33.528 31.823 0.023 0.000 1.008 107 V HN 0.358 nan 8.190 nan 0.000 0.425 108 Y N 6.067 126.303 120.300 -0.106 0.000 2.326 108 Y HA 0.771 5.321 4.550 0.000 0.000 0.329 108 Y C -1.126 174.695 175.900 -0.132 0.000 0.973 108 Y CA -1.007 56.932 58.100 -0.269 0.000 1.162 108 Y CB 1.487 39.586 38.460 -0.601 0.000 1.147 108 Y HN 0.538 nan 8.280 nan 0.000 0.456 109 I N 6.259 126.636 120.570 -0.321 0.000 2.355 109 I HA 0.496 4.666 4.170 0.000 0.000 0.288 109 I C 0.869 176.812 176.117 -0.290 0.000 0.999 109 I CA -0.242 60.966 61.300 -0.153 0.000 1.163 109 I CB 1.316 39.264 38.000 -0.088 0.000 1.316 109 I HN 0.817 nan 8.210 nan 0.000 0.454 110 G N 5.725 114.487 108.800 -0.063 0.000 2.447 110 G HA2 0.117 4.077 3.960 0.000 0.000 0.269 110 G HA3 0.117 4.077 3.960 0.000 0.000 0.269 110 G C 0.109 175.037 174.900 0.046 0.000 1.455 110 G CA -0.530 44.595 45.100 0.042 0.000 1.061 110 G HN 0.596 nan 8.290 nan 0.000 0.545 111 N N 0.929 119.684 118.700 0.092 0.000 2.508 111 N HA 0.138 4.878 4.740 0.000 0.000 0.285 111 N C -0.192 175.359 175.510 0.069 0.000 1.144 111 N CA -0.359 52.736 53.050 0.074 0.000 0.978 111 N CB 0.886 39.425 38.487 0.086 0.000 1.180 111 N HN 0.596 nan 8.380 nan 0.000 0.484 112 N N -1.022 117.714 118.700 0.060 0.000 2.735 112 N HA -0.158 4.582 4.740 0.000 0.000 0.248 112 N C -1.033 174.527 175.510 0.083 0.000 1.083 112 N CA 0.328 53.422 53.050 0.074 0.000 0.703 112 N CB -1.082 37.455 38.487 0.084 0.000 1.005 112 N HN 0.218 nan 8.380 nan 0.000 0.550 113 V N 0.745 120.696 119.914 0.061 0.000 2.472 113 V HA 0.348 4.468 4.120 0.000 0.000 0.290 113 V C 0.537 176.655 176.094 0.040 0.000 1.037 113 V CA -0.371 61.964 62.300 0.057 0.000 0.908 113 V CB 2.088 33.929 31.823 0.031 0.000 0.985 113 V HN 0.137 nan 8.190 nan 0.000 0.454 114 S N 5.387 121.114 115.700 0.045 0.000 2.456 114 S HA 0.580 5.050 4.470 0.000 0.000 0.316 114 S C -0.363 174.142 174.600 -0.158 0.000 1.089 114 S CA -0.473 57.723 58.200 -0.007 0.000 1.101 114 S CB 0.737 64.020 63.200 0.137 0.000 0.995 114 S HN 0.524 nan 8.310 nan 0.000 0.468 115 L N 3.390 124.526 121.223 -0.145 0.000 2.417 115 L HA 0.435 4.775 4.340 0.000 0.000 0.258 115 L C 0.784 177.531 176.870 -0.205 0.000 1.088 115 L CA -0.607 54.131 54.840 -0.170 0.000 0.975 115 L CB 0.122 42.120 42.059 -0.103 0.000 1.341 115 L HN 0.687 nan 8.230 nan 0.000 0.431 116 A N 1.825 124.458 122.820 -0.311 0.000 2.475 116 A HA 0.085 4.405 4.320 0.000 0.000 0.239 116 A C 0.456 177.943 177.584 -0.162 0.000 1.087 116 A CA -0.265 51.602 52.037 -0.284 0.000 0.779 116 A CB -0.023 18.807 19.000 -0.283 0.000 1.036 116 A HN 0.635 nan 8.150 nan 0.000 0.506 117 H N 0.573 119.640 119.070 -0.006 0.000 3.223 117 H HA -0.082 4.474 4.556 0.000 0.000 0.287 117 H C 0.598 175.928 175.328 0.005 0.000 0.910 117 H CA 1.570 57.625 56.048 0.011 0.000 1.406 117 H CB -0.089 29.694 29.762 0.034 0.000 1.377 117 H HN 0.816 nan 8.280 nan 0.000 0.556 118 Q N -0.356 119.513 119.800 0.115 0.000 2.324 118 Q HA -0.217 4.123 4.340 0.000 0.000 0.200 118 Q C 0.420 176.454 176.000 0.056 0.000 0.645 118 Q CA 1.063 56.911 55.803 0.075 0.000 1.377 118 Q CB -1.065 27.720 28.738 0.078 0.000 1.486 118 Q HN 0.824 nan 8.270 nan 0.000 0.796 119 S N -0.045 115.673 115.700 0.030 0.000 2.606 119 S HA 0.368 4.838 4.470 0.000 0.000 0.257 119 S C 0.001 174.639 174.600 0.064 0.000 1.327 119 S CA -0.205 58.015 58.200 0.032 0.000 0.984 119 S CB 1.815 64.993 63.200 -0.038 0.000 0.941 119 S HN 0.340 nan 8.310 nan 0.000 0.576 120 Q N -0.595 119.271 119.800 0.109 0.000 2.353 120 Q HA 0.607 4.947 4.340 0.000 0.000 0.275 120 Q C -2.373 173.666 176.000 0.065 0.000 1.029 120 Q CA -0.780 55.106 55.803 0.137 0.000 0.848 120 Q CB 2.038 30.946 28.738 0.284 0.000 1.390 120 Q HN 0.644 nan 8.270 nan 0.000 0.401 121 V N 3.414 123.341 119.914 0.022 0.000 2.577 121 V HA 0.454 4.574 4.120 0.000 0.000 0.303 121 V C -1.052 175.046 176.094 0.007 0.000 1.042 121 V CA -0.682 61.592 62.300 -0.044 0.000 0.872 121 V CB 1.784 33.585 31.823 -0.037 0.000 0.998 121 V HN 0.759 nan 8.190 nan 0.000 0.423 122 H N 2.576 121.591 119.070 -0.092 0.000 2.589 122 H HA 0.580 5.136 4.556 0.000 0.000 0.351 122 H C 0.173 175.564 175.328 0.105 0.000 1.074 122 H CA 0.027 56.064 56.048 -0.018 0.000 1.203 122 H CB 2.191 31.854 29.762 -0.165 0.000 1.558 122 H HN 0.825 nan 8.280 nan 0.000 0.522 123 G N 4.045 112.849 108.800 0.007 0.000 2.544 123 G HA2 0.225 4.185 3.960 0.000 0.000 0.242 123 G HA3 0.225 4.185 3.960 0.000 0.000 0.242 123 G C -2.650 172.470 174.900 0.367 0.000 1.247 123 G CA -0.998 44.180 45.100 0.129 0.000 0.840 123 G HN 0.387 nan 8.290 nan 0.000 0.578 124 P HA 0.466 nan 4.420 nan 0.000 0.275 124 P C -0.282 177.068 177.300 0.083 0.000 1.227 124 P CA 0.123 63.281 63.100 0.096 0.000 0.781 124 P CB 1.531 33.252 31.700 0.036 0.000 0.906 125 A N 1.764 124.621 122.820 0.060 0.000 2.597 125 A HA 0.809 5.129 4.320 0.000 0.000 0.292 125 A C -1.858 175.751 177.584 0.040 0.000 1.057 125 A CA -0.371 51.689 52.037 0.037 0.000 0.674 125 A CB 1.157 20.181 19.000 0.041 0.000 1.278 125 A HN 0.522 nan 8.150 nan 0.000 0.416 126 A N 0.010 122.845 122.820 0.024 0.000 2.547 126 A HA 0.733 5.053 4.320 0.000 0.000 0.297 126 A C -1.577 176.034 177.584 0.045 0.000 1.056 126 A CA -0.421 51.642 52.037 0.043 0.000 0.688 126 A CB 1.593 20.564 19.000 -0.049 0.000 1.282 126 A HN 1.793 nan 8.150 nan 0.000 0.400 127 V N 2.108 122.086 119.914 0.107 0.000 2.488 127 V HA 0.596 4.716 4.120 0.000 0.000 0.293 127 V C 0.936 177.098 176.094 0.113 0.000 1.027 127 V CA -0.126 62.218 62.300 0.073 0.000 0.862 127 V CB 1.339 33.188 31.823 0.044 0.000 1.008 127 V HN 1.400 nan 8.190 nan 0.000 0.428 128 G N 2.772 111.616 108.800 0.074 0.000 2.699 128 G HA2 0.246 4.206 3.960 0.000 0.000 0.246 128 G HA3 0.246 4.206 3.960 0.000 0.000 0.246 128 G C -0.227 174.731 174.900 0.096 0.000 1.219 128 G CA -0.351 44.797 45.100 0.081 0.000 0.866 128 G HN 0.660 nan 8.290 nan 0.000 0.572 129 D N 0.041 120.499 120.400 0.097 0.000 2.378 129 D HA 0.088 4.728 4.640 0.000 0.000 0.238 129 D C 0.637 176.989 176.300 0.086 0.000 1.180 129 D CA 0.367 54.423 54.000 0.092 0.000 0.895 129 D CB 0.393 41.245 40.800 0.086 0.000 1.192 129 D HN 0.499 nan 8.370 nan 0.000 0.438 130 D N -0.371 120.084 120.400 0.091 0.000 2.811 130 D HA -0.161 4.479 4.640 0.000 0.000 0.231 130 D C -0.430 175.942 176.300 0.120 0.000 1.157 130 D CA 0.935 54.996 54.000 0.103 0.000 0.716 130 D CB -1.135 39.720 40.800 0.091 0.000 1.077 130 D HN 0.239 nan 8.370 nan 0.000 0.428 131 T N 0.363 114.989 114.554 0.121 0.000 2.895 131 T HA 0.491 4.841 4.350 0.000 0.000 0.283 131 T C -0.292 174.522 174.700 0.191 0.000 1.014 131 T CA -0.541 61.643 62.100 0.140 0.000 1.037 131 T CB 1.475 70.401 68.868 0.096 0.000 1.006 131 T HN 0.116 nan 8.240 nan 0.000 0.468 132 F N 4.349 124.327 119.950 0.046 0.000 2.382 132 F HA 0.502 5.029 4.527 0.000 0.000 0.361 132 F C -0.767 175.043 175.800 0.017 0.000 1.109 132 F CA -1.246 56.776 58.000 0.035 0.000 1.031 132 F CB 0.462 39.489 39.000 0.045 0.000 1.234 132 F HN 0.292 nan 8.300 nan 0.000 0.445 133 I N 6.520 126.831 120.570 -0.431 0.000 2.256 133 I HA 0.197 4.367 4.170 0.000 0.000 0.294 133 I C 1.219 176.924 176.117 -0.687 0.000 1.127 133 I CA -0.130 60.945 61.300 -0.374 0.000 1.247 133 I CB -0.195 37.680 38.000 -0.209 0.000 1.460 133 I HN 0.713 nan 8.210 nan 0.000 0.511 134 G N 6.128 114.539 108.800 -0.649 0.000 2.771 134 G HA2 0.150 4.110 3.960 0.000 0.000 0.242 134 G HA3 0.150 4.110 3.960 0.000 0.000 0.242 134 G C 0.376 175.162 174.900 -0.190 0.000 1.233 134 G CA -0.636 44.176 45.100 -0.481 0.000 0.858 134 G HN 0.502 nan 8.290 nan 0.000 0.591 135 M N 0.587 120.180 119.600 -0.013 0.000 2.261 135 M HA 0.058 4.538 4.480 0.000 0.000 0.350 135 M C 1.239 177.573 176.300 0.056 0.000 1.343 135 M CA 1.162 56.505 55.300 0.071 0.000 1.003 135 M CB 0.070 32.769 32.600 0.165 0.000 1.848 135 M HN 0.784 nan 8.290 nan 0.000 0.456 136 Q N -1.174 118.660 119.800 0.057 0.000 2.348 136 Q HA -0.261 4.079 4.340 0.000 0.000 0.221 136 Q C 0.225 176.268 176.000 0.071 0.000 0.735 136 Q CA 0.681 56.520 55.803 0.060 0.000 1.351 136 Q CB -1.914 26.858 28.738 0.057 0.000 1.640 136 Q HN 0.946 nan 8.270 nan 0.000 0.667 137 A N 0.450 123.303 122.820 0.055 0.000 2.387 137 A HA 0.532 4.852 4.320 0.000 0.000 0.251 137 A C -0.238 177.461 177.584 0.193 0.000 1.113 137 A CA 0.523 52.612 52.037 0.087 0.000 0.794 137 A CB 0.272 19.282 19.000 0.017 0.000 1.069 137 A HN 0.320 nan 8.150 nan 0.000 0.506 138 F N -0.541 119.419 119.950 0.017 0.000 2.588 138 F HA 0.546 5.073 4.527 0.000 0.000 0.314 138 F C -1.231 174.609 175.800 0.067 0.000 1.134 138 F CA -0.648 57.375 58.000 0.038 0.000 0.961 138 F CB 1.870 40.894 39.000 0.040 0.000 1.239 138 F HN 0.360 nan 8.300 nan 0.000 0.448 139 V N 6.900 126.461 119.914 -0.589 0.000 2.623 139 V HA 0.588 4.708 4.120 0.000 0.000 0.304 139 V C -1.571 174.193 176.094 -0.549 0.000 1.054 139 V CA -0.719 61.340 62.300 -0.402 0.000 0.882 139 V CB 1.759 33.481 31.823 -0.168 0.000 1.002 139 V HN 0.607 nan 8.190 nan 0.000 0.424 140 F N 3.966 123.576 119.950 -0.565 0.000 2.608 140 F HA 0.532 5.059 4.527 0.000 0.000 0.309 140 F C 0.384 176.103 175.800 -0.135 0.000 1.103 140 F CA -1.840 55.944 58.000 -0.361 0.000 0.954 140 F CB 1.916 40.689 39.000 -0.379 0.000 1.267 140 F HN 0.580 nan 8.300 nan 0.000 0.444 141 K N 2.367 122.648 120.400 -0.200 0.000 3.003 141 K HA -0.164 4.156 4.320 0.000 0.000 0.257 141 K C -0.618 175.863 176.600 -0.198 0.000 0.958 141 K CA 1.221 57.292 56.287 -0.360 0.000 0.707 141 K CB -1.202 30.849 32.500 -0.748 0.000 1.279 141 K HN 0.603 nan 8.250 nan 0.000 0.479 142 S N -0.263 115.376 115.700 -0.102 0.000 2.740 142 S HA 0.554 5.024 4.470 0.000 0.000 0.300 142 S C -0.786 173.784 174.600 -0.049 0.000 1.147 142 S CA -1.076 57.078 58.200 -0.076 0.000 0.871 142 S CB 2.325 65.486 63.200 -0.064 0.000 1.173 142 S HN 0.284 nan 8.310 nan 0.000 0.510 143 K N 1.691 122.065 120.400 -0.044 0.000 2.664 143 K HA 0.495 4.815 4.320 0.000 0.000 0.234 143 K C -1.743 174.841 176.600 -0.027 0.000 0.980 143 K CA -0.355 55.911 56.287 -0.036 0.000 0.996 143 K CB 0.708 33.180 32.500 -0.046 0.000 1.190 143 K HN 0.393 nan 8.250 nan 0.000 0.479 144 V N 3.502 123.407 119.914 -0.015 0.000 2.488 144 V HA 0.335 4.455 4.120 0.000 0.000 0.277 144 V C 1.182 177.278 176.094 0.004 0.000 1.046 144 V CA -0.218 62.080 62.300 -0.003 0.000 0.986 144 V CB 1.049 32.876 31.823 0.006 0.000 0.989 144 V HN 0.873 nan 8.190 nan 0.000 0.475 145 G N 3.971 112.774 108.800 0.004 0.000 2.553 145 G HA2 0.212 4.172 3.960 0.000 0.000 0.278 145 G HA3 0.212 4.172 3.960 0.000 0.000 0.278 145 G C 0.025 174.941 174.900 0.027 0.000 1.349 145 G CA -0.684 44.420 45.100 0.006 0.000 1.037 145 G HN 0.689 nan 8.290 nan 0.000 0.508 146 N N 0.251 118.968 118.700 0.028 0.000 2.354 146 N HA 0.050 4.790 4.740 0.000 0.000 0.246 146 N C 0.649 176.193 175.510 0.057 0.000 1.285 146 N CA -0.112 52.964 53.050 0.045 0.000 0.925 146 N CB 0.032 38.542 38.487 0.038 0.000 1.174 146 N HN 0.574 nan 8.380 nan 0.000 0.478 147 N N -1.751 116.992 118.700 0.072 0.000 2.693 147 N HA -0.229 4.511 4.740 0.000 0.000 0.250 147 N C -0.606 174.964 175.510 0.100 0.000 1.033 147 N CA 0.420 53.520 53.050 0.084 0.000 0.747 147 N CB -1.472 37.056 38.487 0.068 0.000 0.964 147 N HN 0.350 nan 8.380 nan 0.000 0.540 148 C N -0.287 119.077 119.300 0.107 0.000 2.365 148 C HA 0.699 5.159 4.460 0.000 0.000 0.374 148 C C 1.035 176.136 174.990 0.184 0.000 1.318 148 C CA -0.567 58.526 59.018 0.125 0.000 2.239 148 C CB 1.902 29.695 27.740 0.088 0.000 2.144 148 C HN 0.195 nan 8.230 nan 0.000 0.581 149 V N 1.929 121.976 119.914 0.222 0.000 2.577 149 V HA 0.291 4.411 4.120 0.000 0.000 0.294 149 V C -0.824 175.406 176.094 0.227 0.000 1.052 149 V CA -0.125 62.343 62.300 0.279 0.000 0.891 149 V CB 1.318 33.348 31.823 0.345 0.000 1.017 149 V HN 0.604 nan 8.190 nan 0.000 0.436 150 L N 4.649 125.967 121.223 0.159 0.000 2.264 150 L HA 0.520 4.860 4.340 0.000 0.000 0.287 150 L C 0.698 177.600 176.870 0.053 0.000 1.039 150 L CA -0.343 54.552 54.840 0.092 0.000 0.829 150 L CB 1.054 43.136 42.059 0.038 0.000 1.211 150 L HN 0.661 nan 8.230 nan 0.000 0.427 151 E N 3.958 124.166 120.200 0.013 0.000 2.409 151 E HA 0.126 4.476 4.350 0.000 0.000 0.257 151 E C -2.242 174.357 176.600 -0.001 0.000 1.150 151 E CA -1.787 54.531 56.400 -0.137 0.000 0.942 151 E CB 0.028 29.650 29.700 -0.131 0.000 0.979 151 E HN 0.330 nan 8.360 nan 0.000 0.447 152 P HA -0.150 nan 4.420 nan 0.000 0.261 152 P C -0.166 177.180 177.300 0.075 0.000 1.165 152 P CA 0.718 63.869 63.100 0.084 0.000 0.759 152 P CB 0.389 32.169 31.700 0.134 0.000 0.772 153 R N -0.895 119.646 120.500 0.069 0.000 3.922 153 R HA -0.135 4.205 4.340 0.000 0.000 0.447 153 R C 0.457 176.804 176.300 0.077 0.000 1.035 153 R CA 1.391 57.533 56.100 0.070 0.000 1.289 153 R CB -2.711 27.629 30.300 0.067 0.000 1.906 153 R HN 0.719 nan 8.270 nan 0.000 0.540 154 S N 0.029 115.775 115.700 0.077 0.000 2.608 154 S HA 0.714 5.184 4.470 0.000 0.000 0.261 154 S C 0.272 174.936 174.600 0.107 0.000 1.314 154 S CA -0.050 58.200 58.200 0.083 0.000 0.992 154 S CB 2.151 65.398 63.200 0.078 0.000 0.935 154 S HN 0.595 nan 8.310 nan 0.000 0.564 155 A N -0.193 122.695 122.820 0.115 0.000 2.540 155 A HA 0.765 5.085 4.320 0.000 0.000 0.297 155 A C -0.794 176.863 177.584 0.122 0.000 1.056 155 A CA -0.418 51.722 52.037 0.172 0.000 0.700 155 A CB 1.095 20.247 19.000 0.253 0.000 1.280 155 A HN 1.713 nan 8.150 nan 0.000 0.398 156 A N 2.131 125.005 122.820 0.090 0.000 2.311 156 A HA 0.759 5.079 4.320 0.000 0.000 0.306 156 A C -0.871 176.736 177.584 0.038 0.000 1.189 156 A CA -0.261 51.801 52.037 0.042 0.000 0.791 156 A CB 0.285 19.287 19.000 0.003 0.000 1.172 156 A HN 0.802 nan 8.150 nan 0.000 0.481 157 I N 2.492 123.093 120.570 0.053 0.000 2.448 157 I HA 0.484 4.654 4.170 0.000 0.000 0.281 157 I C 1.052 177.136 176.117 -0.055 0.000 1.027 157 I CA -0.139 61.184 61.300 0.038 0.000 1.111 157 I CB 1.662 39.759 38.000 0.163 0.000 1.236 157 I HN 1.042 nan 8.210 nan 0.000 0.452 158 G N 3.869 112.587 108.800 -0.137 0.000 2.176 158 G HA2 -0.185 3.775 3.960 0.000 0.000 0.252 158 G HA3 -0.185 3.775 3.960 0.000 0.000 0.252 158 G C -0.304 174.543 174.900 -0.088 0.000 1.024 158 G CA 0.366 45.378 45.100 -0.146 0.000 0.755 158 G HN 0.482 nan 8.290 nan 0.000 0.507 159 V N -0.960 118.914 119.914 -0.068 0.000 3.155 159 V HA 0.908 5.028 4.120 0.000 0.000 0.313 159 V C -0.013 176.052 176.094 -0.048 0.000 1.162 159 V CA 0.013 62.283 62.300 -0.049 0.000 1.048 159 V CB 2.520 34.322 31.823 -0.034 0.000 1.092 159 V HN 0.320 nan 8.190 nan 0.000 0.447 160 T N 3.524 118.053 114.554 -0.041 0.000 2.892 160 T HA 0.506 4.856 4.350 0.000 0.000 0.311 160 T C -0.615 174.065 174.700 -0.033 0.000 1.033 160 T CA -0.045 62.032 62.100 -0.038 0.000 0.991 160 T CB 0.487 69.331 68.868 -0.039 0.000 0.981 160 T HN 0.313 nan 8.240 nan 0.000 0.457 161 I N 5.950 126.504 120.570 -0.028 0.000 2.496 161 I HA 0.279 4.449 4.170 0.000 0.000 0.285 161 I C -1.970 174.133 176.117 -0.022 0.000 1.080 161 I CA -2.110 59.175 61.300 -0.025 0.000 1.404 161 I CB 0.250 38.242 38.000 -0.014 0.000 1.403 161 I HN 0.348 nan 8.210 nan 0.000 0.539 162 P HA 0.162 nan 4.420 nan 0.000 0.274 162 P C -0.995 176.298 177.300 -0.012 0.000 1.256 162 P CA -0.515 62.572 63.100 -0.023 0.000 0.795 162 P CB 0.465 32.148 31.700 -0.029 0.000 1.038 163 D N -0.262 120.134 120.400 -0.006 0.000 2.400 163 D HA 0.305 4.946 4.640 0.000 0.000 0.238 163 D C 1.507 177.814 176.300 0.012 0.000 1.157 163 D CA 1.405 55.410 54.000 0.008 0.000 0.889 163 D CB -0.355 40.450 40.800 0.008 0.000 1.199 163 D HN 0.663 nan 8.370 nan 0.000 0.436 164 G N 0.315 109.133 108.800 0.031 0.000 2.166 164 G HA2 -0.293 3.667 3.960 0.000 0.000 0.260 164 G HA3 -0.293 3.667 3.960 0.000 0.000 0.260 164 G C 0.383 175.304 174.900 0.036 0.000 0.986 164 G CA 0.260 45.383 45.100 0.039 0.000 0.683 164 G HN 0.331 nan 8.290 nan 0.000 0.527 165 R N -0.699 119.813 120.500 0.020 0.000 2.608 165 R HA 0.761 5.101 4.340 0.000 0.000 0.255 165 R C 0.011 176.345 176.300 0.058 0.000 1.086 165 R CA -0.704 55.381 56.100 -0.026 0.000 1.125 165 R CB 0.544 30.799 30.300 -0.076 0.000 1.193 165 R HN 0.714 nan 8.270 nan 0.000 0.553 166 Y N -2.351 117.882 120.300 -0.112 0.000 2.513 166 Y HA 0.622 5.172 4.550 0.000 0.000 0.340 166 Y C -0.959 174.903 175.900 -0.064 0.000 1.055 166 Y CA -1.156 56.889 58.100 -0.091 0.000 1.020 166 Y CB 1.149 39.480 38.460 -0.214 0.000 1.301 166 Y HN 0.383 nan 8.280 nan 0.000 0.453 167 I N 4.792 125.454 120.570 0.153 0.000 2.339 167 I HA 0.397 4.567 4.170 0.000 0.000 0.290 167 I C -2.464 173.776 176.117 0.205 0.000 0.994 167 I CA -2.298 59.048 61.300 0.076 0.000 1.191 167 I CB 1.766 39.801 38.000 0.059 0.000 1.343 167 I HN 0.404 nan 8.210 nan 0.000 0.458 168 P HA 0.008 nan 4.420 nan 0.000 0.268 168 P C -0.324 177.075 177.300 0.164 0.000 1.208 168 P CA -0.219 63.034 63.100 0.254 0.000 0.777 168 P CB 0.559 32.374 31.700 0.193 0.000 0.875 169 A N 2.839 125.759 122.820 0.167 0.000 2.584 169 A HA 0.345 4.665 4.320 0.000 0.000 0.239 169 A C 1.661 179.305 177.584 0.101 0.000 1.043 169 A CA 0.949 53.060 52.037 0.124 0.000 0.756 169 A CB -1.583 17.501 19.000 0.141 0.000 0.963 169 A HN 0.894 nan 8.150 nan 0.000 0.511 170 G N 1.325 110.175 108.800 0.084 0.000 2.245 170 G HA2 -0.275 3.685 3.960 0.000 0.000 0.264 170 G HA3 -0.275 3.685 3.960 0.000 0.000 0.264 170 G C 0.447 175.384 174.900 0.063 0.000 0.985 170 G CA 0.542 45.683 45.100 0.068 0.000 0.625 170 G HN 0.932 nan 8.290 nan 0.000 0.536 171 M N 1.626 121.267 119.600 0.067 0.000 2.188 171 M HA 0.439 4.919 4.480 0.000 0.000 0.354 171 M C 0.022 176.357 176.300 0.058 0.000 1.342 171 M CA 0.019 55.352 55.300 0.055 0.000 1.117 171 M CB 0.979 33.608 32.600 0.047 0.000 1.670 171 M HN -0.051 nan 8.290 nan 0.000 0.466 172 V N 6.857 126.803 119.914 0.054 0.000 2.288 172 V HA 0.193 4.313 4.120 0.000 0.000 0.266 172 V C -0.146 175.981 176.094 0.054 0.000 1.048 172 V CA -0.638 61.703 62.300 0.068 0.000 0.842 172 V CB 0.768 32.630 31.823 0.064 0.000 1.064 172 V HN 0.579 nan 8.190 nan 0.000 0.472 173 V N 4.976 124.921 119.914 0.051 0.000 2.488 173 V HA 0.304 4.424 4.120 0.000 0.000 0.277 173 V C 1.126 177.239 176.094 0.032 0.000 1.046 173 V CA 0.433 62.750 62.300 0.028 0.000 0.986 173 V CB 1.210 33.040 31.823 0.011 0.000 0.989 173 V HN 0.990 nan 8.190 nan 0.000 0.475 174 T N -0.900 113.666 114.554 0.020 0.000 3.209 174 T HA 0.267 4.617 4.350 0.000 0.000 0.295 174 T C 0.182 174.879 174.700 -0.005 0.000 0.977 174 T CA 0.218 62.327 62.100 0.014 0.000 0.922 174 T CB 0.119 69.003 68.868 0.027 0.000 1.152 174 T HN 0.740 nan 8.240 nan 0.000 0.527 175 S N 0.050 115.744 115.700 -0.011 0.000 2.540 175 S HA 0.511 4.981 4.470 0.000 0.000 0.275 175 S C 0.547 175.133 174.600 -0.023 0.000 1.123 175 S CA -0.660 57.529 58.200 -0.018 0.000 0.907 175 S CB 2.536 65.728 63.200 -0.014 0.000 1.081 175 S HN -0.049 nan 8.310 nan 0.000 0.476 176 Q N 2.490 122.274 119.800 -0.027 0.000 2.124 176 Q HA 0.039 4.379 4.340 0.000 0.000 0.202 176 Q C 2.139 178.122 176.000 -0.029 0.000 0.977 176 Q CA 2.455 58.240 55.803 -0.030 0.000 0.850 176 Q CB -0.895 27.824 28.738 -0.031 0.000 0.901 176 Q HN 0.995 nan 8.270 nan 0.000 0.429 177 A N 0.559 123.364 122.820 -0.026 0.000 1.859 177 A HA -0.259 4.061 4.320 0.000 0.000 0.217 177 A C 2.063 179.629 177.584 -0.029 0.000 1.198 177 A CA 1.889 53.911 52.037 -0.025 0.000 0.629 177 A CB -0.790 18.197 19.000 -0.021 0.000 0.830 177 A HN 0.397 nan 8.150 nan 0.000 0.446 178 E N -0.358 119.826 120.200 -0.027 0.000 2.058 178 E HA -0.157 4.193 4.350 0.000 0.000 0.194 178 E C 2.430 179.005 176.600 -0.042 0.000 0.997 178 E CA 1.321 57.702 56.400 -0.031 0.000 0.801 178 E CB -0.658 29.029 29.700 -0.023 0.000 0.746 178 E HN 0.544 nan 8.360 nan 0.000 0.450 179 A N 1.747 124.544 122.820 -0.038 0.000 1.908 179 A HA -0.218 4.102 4.320 0.000 0.000 0.218 179 A C 1.855 179.408 177.584 -0.053 0.000 1.181 179 A CA 1.979 53.990 52.037 -0.044 0.000 0.627 179 A CB -0.496 18.482 19.000 -0.036 0.000 0.818 179 A HN 0.127 nan 8.150 nan 0.000 0.445 180 D N -0.386 119.987 120.400 -0.046 0.000 2.218 180 D HA -0.079 4.561 4.640 0.000 0.000 0.204 180 D C 1.415 177.682 176.300 -0.056 0.000 0.976 180 D CA 1.058 55.030 54.000 -0.046 0.000 0.853 180 D CB -0.158 40.620 40.800 -0.037 0.000 0.939 180 D HN 0.519 nan 8.370 nan 0.000 0.481 181 K N 0.151 120.515 120.400 -0.060 0.000 2.417 181 K HA 0.149 4.469 4.320 0.000 0.000 0.196 181 K C 0.594 177.131 176.600 -0.105 0.000 1.023 181 K CA -0.198 56.047 56.287 -0.070 0.000 1.122 181 K CB 0.539 33.005 32.500 -0.057 0.000 0.850 181 K HN 0.097 nan 8.250 nan 0.000 0.521 182 L N 2.400 123.548 121.223 -0.125 0.000 2.483 182 L HA 0.051 4.391 4.340 0.000 0.000 0.276 182 L C -2.062 174.650 176.870 -0.264 0.000 1.213 182 L CA -1.738 52.980 54.840 -0.203 0.000 0.843 182 L CB -0.158 41.789 42.059 -0.186 0.000 1.107 182 L HN -0.141 nan 8.230 nan 0.000 0.487 183 P HA 0.074 nan 4.420 nan 0.000 0.270 183 P C -1.045 176.023 177.300 -0.387 0.000 1.223 183 P CA -0.235 62.576 63.100 -0.482 0.000 0.785 183 P CB 0.481 31.634 31.700 -0.912 0.000 0.923 184 E N 0.041 120.143 120.200 -0.163 0.000 2.266 184 E HA 0.268 4.618 4.350 0.000 0.000 0.277 184 E C -0.622 176.014 176.600 0.061 0.000 1.018 184 E CA -0.938 55.435 56.400 -0.045 0.000 0.840 184 E CB 0.957 30.647 29.700 -0.017 0.000 1.082 184 E HN 0.114 nan 8.360 nan 0.000 0.395 185 V N 3.449 123.414 119.914 0.085 0.000 2.439 185 V HA 0.079 4.199 4.120 0.000 0.000 0.271 185 V C 0.579 176.722 176.094 0.082 0.000 1.040 185 V CA -0.028 62.320 62.300 0.079 0.000 1.002 185 V CB 0.159 32.057 31.823 0.126 0.000 1.000 185 V HN 0.776 nan 8.190 nan 0.000 0.477 186 T N 0.049 114.667 114.554 0.107 0.000 2.949 186 T HA 0.295 4.645 4.350 0.000 0.000 0.287 186 T C 0.835 175.581 174.700 0.077 0.000 1.034 186 T CA -0.677 61.475 62.100 0.086 0.000 1.018 186 T CB 1.690 70.610 68.868 0.087 0.000 1.135 186 T HN 0.537 nan 8.240 nan 0.000 0.532 187 D N 0.097 120.528 120.400 0.051 0.000 2.309 187 D HA -0.112 4.528 4.640 0.000 0.000 0.212 187 D C 0.637 176.971 176.300 0.056 0.000 0.968 187 D CA 1.134 55.160 54.000 0.043 0.000 0.882 187 D CB 0.135 40.981 40.800 0.076 0.000 0.918 187 D HN 0.680 nan 8.370 nan 0.000 0.503 188 D N -0.930 119.510 120.400 0.066 0.000 2.398 188 D HA -0.086 4.554 4.640 0.000 0.000 0.210 188 D C 0.701 177.037 176.300 0.060 0.000 1.094 188 D CA -0.473 53.559 54.000 0.053 0.000 0.839 188 D CB -0.158 40.673 40.800 0.053 0.000 0.963 188 D HN 0.170 nan 8.370 nan 0.000 0.506 189 Y N 2.749 123.005 120.300 -0.073 0.000 2.511 189 Y HA 0.288 4.838 4.550 0.000 0.000 0.332 189 Y C 1.483 177.288 175.900 -0.160 0.000 1.177 189 Y CA -0.735 57.289 58.100 -0.127 0.000 1.422 189 Y CB 1.161 39.514 38.460 -0.178 0.000 1.271 189 Y HN -0.059 nan 8.280 nan 0.000 0.550 190 A N 5.244 127.702 122.820 -0.602 0.000 1.892 190 A HA -0.248 4.072 4.320 0.000 0.000 0.218 190 A C 1.382 178.424 177.584 -0.904 0.000 1.188 190 A CA 1.919 53.536 52.037 -0.700 0.000 0.631 190 A CB -1.235 17.357 19.000 -0.680 0.000 0.822 190 A HN 0.879 nan 8.150 nan 0.000 0.447 191 Y N 1.003 120.513 120.300 -1.316 0.000 2.462 191 Y HA 0.047 4.597 4.550 0.000 0.000 0.293 191 Y C 2.467 178.025 175.900 -0.569 0.000 1.195 191 Y CA 0.378 57.969 58.100 -0.849 0.000 1.276 191 Y CB -0.295 37.736 38.460 -0.714 0.000 1.082 191 Y HN 0.471 nan 8.280 nan 0.000 0.514 192 S N -0.908 114.541 115.700 -0.419 0.000 2.420 192 S HA -0.267 4.203 4.470 0.000 0.000 0.237 192 S C 0.913 175.210 174.600 -0.505 0.000 1.023 192 S CA 1.965 59.976 58.200 -0.315 0.000 0.991 192 S CB -0.525 62.427 63.200 -0.414 0.000 0.792 192 S HN 0.666 nan 8.310 nan 0.000 0.488 193 H N -0.340 118.671 119.070 -0.099 0.000 3.058 193 H HA 0.312 4.868 4.556 0.000 0.000 0.266 193 H C 1.613 176.874 175.328 -0.113 0.000 1.135 193 H CA 0.418 56.418 56.048 -0.081 0.000 1.174 193 H CB 0.323 30.035 29.762 -0.084 0.000 1.581 193 H HN 0.308 nan 8.280 nan 0.000 0.553 194 T N 0.346 114.828 114.554 -0.120 0.000 2.759 194 T HA -0.220 4.130 4.350 0.000 0.000 0.269 194 T C 1.918 176.521 174.700 -0.161 0.000 1.042 194 T CA 1.697 63.663 62.100 -0.223 0.000 1.140 194 T CB -0.143 68.438 68.868 -0.478 0.000 0.864 194 T HN 0.333 nan 8.240 nan 0.000 0.455 195 N N 0.996 119.642 118.700 -0.089 0.000 2.058 195 N HA -0.103 4.637 4.740 0.000 0.000 0.191 195 N C 1.842 177.421 175.510 0.114 0.000 1.037 195 N CA 1.474 54.579 53.050 0.091 0.000 0.848 195 N CB -0.225 38.357 38.487 0.158 0.000 1.021 195 N HN 0.516 nan 8.380 nan 0.000 0.422 196 E N -0.099 120.159 120.200 0.097 0.000 2.086 196 E HA -0.256 4.094 4.350 0.000 0.000 0.200 196 E C 1.899 178.567 176.600 0.113 0.000 1.012 196 E CA 1.499 57.962 56.400 0.105 0.000 0.812 196 E CB -0.261 29.491 29.700 0.087 0.000 0.743 196 E HN 0.484 nan 8.360 nan 0.000 0.453 197 A N 0.770 123.635 122.820 0.075 0.000 1.858 197 A HA -0.151 4.169 4.320 0.000 0.000 0.216 197 A C 2.547 180.241 177.584 0.183 0.000 1.190 197 A CA 1.363 53.449 52.037 0.082 0.000 0.617 197 A CB -0.826 18.186 19.000 0.020 0.000 0.827 197 A HN 0.136 nan 8.150 nan 0.000 0.443 198 V N -0.311 119.698 119.914 0.158 0.000 2.287 198 V HA -0.261 3.859 4.120 0.000 0.000 0.248 198 V C 2.611 178.821 176.094 0.193 0.000 1.053 198 V CA 2.095 64.511 62.300 0.193 0.000 1.027 198 V CB -0.753 31.221 31.823 0.252 0.000 0.646 198 V HN 0.373 nan 8.190 nan 0.000 0.447 199 V N -0.730 119.298 119.914 0.190 0.000 2.255 199 V HA -0.341 3.779 4.120 0.000 0.000 0.247 199 V C 2.191 178.406 176.094 0.203 0.000 1.051 199 V CA 2.739 65.140 62.300 0.169 0.000 1.018 199 V CB -0.812 31.104 31.823 0.155 0.000 0.641 199 V HN 0.722 nan 8.190 nan 0.000 0.445 200 Y N 0.716 121.082 120.300 0.109 0.000 2.053 200 Y HA -0.297 4.253 4.550 0.000 0.000 0.277 200 Y C 2.383 178.406 175.900 0.204 0.000 1.159 200 Y CA 2.361 60.553 58.100 0.154 0.000 1.125 200 Y CB -0.668 37.848 38.460 0.094 0.000 0.969 200 Y HN 0.034 nan 8.280 nan 0.000 0.492 201 V N 1.735 121.768 119.914 0.198 0.000 2.252 201 V HA -0.390 3.730 4.120 0.000 0.000 0.249 201 V C 2.263 178.373 176.094 0.027 0.000 1.056 201 V CA 2.412 64.733 62.300 0.035 0.000 1.022 201 V CB -0.850 31.070 31.823 0.162 0.000 0.641 201 V HN 0.553 nan 8.190 nan 0.000 0.445 202 N N -0.138 118.608 118.700 0.078 0.000 2.166 202 N HA -0.135 4.605 4.740 0.000 0.000 0.186 202 N C 1.805 177.335 175.510 0.033 0.000 1.019 202 N CA 1.508 54.598 53.050 0.067 0.000 0.856 202 N CB -0.178 38.350 38.487 0.069 0.000 0.993 202 N HN 0.347 nan 8.380 nan 0.000 0.426 203 V N 1.034 120.954 119.914 0.010 0.000 2.343 203 V HA -0.222 3.898 4.120 0.000 0.000 0.247 203 V C 1.718 177.715 176.094 -0.160 0.000 1.051 203 V CA 1.745 64.007 62.300 -0.063 0.000 1.036 203 V CB -0.580 31.201 31.823 -0.069 0.000 0.654 203 V HN 0.299 nan 8.190 nan 0.000 0.451 204 H N -0.910 118.044 119.070 -0.193 0.000 2.428 204 H HA 0.013 4.569 4.556 0.000 0.000 0.296 204 H C 2.108 177.347 175.328 -0.150 0.000 1.062 204 H CA 1.254 57.171 56.048 -0.218 0.000 1.350 204 H CB -0.089 29.443 29.762 -0.383 0.000 1.403 204 H HN 0.274 nan 8.280 nan 0.000 0.533 205 L N -0.418 120.811 121.223 0.010 0.000 2.141 205 L HA -0.121 4.219 4.340 0.000 0.000 0.209 205 L C 2.596 179.501 176.870 0.059 0.000 1.094 205 L CA 0.698 55.561 54.840 0.039 0.000 0.763 205 L CB -0.423 41.732 42.059 0.159 0.000 0.908 205 L HN 0.358 nan 8.230 nan 0.000 0.437 206 A N 1.093 123.926 122.820 0.022 0.000 1.841 206 A HA -0.265 4.055 4.320 0.000 0.000 0.216 206 A C 2.201 179.756 177.584 -0.048 0.000 1.199 206 A CA 1.978 54.024 52.037 0.014 0.000 0.621 206 A CB -0.688 18.338 19.000 0.043 0.000 0.835 206 A HN 0.598 nan 8.150 nan 0.000 0.445 207 E N -0.529 119.631 120.200 -0.067 0.000 2.077 207 E HA -0.060 4.290 4.350 0.000 0.000 0.193 207 E C 1.986 178.531 176.600 -0.092 0.000 0.989 207 E CA 1.257 57.615 56.400 -0.070 0.000 0.800 207 E CB -0.871 28.771 29.700 -0.096 0.000 0.746 207 E HN 0.409 nan 8.360 nan 0.000 0.452 208 G N 0.291 109.013 108.800 -0.129 0.000 2.440 208 G HA2 -0.286 3.674 3.960 0.000 0.000 0.218 208 G HA3 -0.286 3.674 3.960 0.000 0.000 0.218 208 G C 1.053 175.803 174.900 -0.250 0.000 1.154 208 G CA 1.044 46.031 45.100 -0.188 0.000 0.767 208 G HN 0.309 nan 8.290 nan 0.000 0.552 209 Y N 0.796 120.900 120.300 -0.327 0.000 2.509 209 Y HA 0.102 4.652 4.550 0.000 0.000 0.293 209 Y C 2.719 178.411 175.900 -0.348 0.000 1.133 209 Y CA 0.798 58.596 58.100 -0.503 0.000 1.283 209 Y CB 0.194 37.935 38.460 -1.198 0.000 1.001 209 Y HN 0.134 nan 8.280 nan 0.000 0.555 210 K N -0.247 120.117 120.400 -0.060 0.000 2.217 210 K HA -0.144 4.176 4.320 0.000 0.000 0.202 210 K C 1.484 178.130 176.600 0.076 0.000 1.051 210 K CA 1.207 57.547 56.287 0.089 0.000 0.952 210 K CB 0.136 32.688 32.500 0.087 0.000 0.736 210 K HN 0.308 nan 8.250 nan 0.000 0.453 211 E N 0.014 120.226 120.200 0.021 0.000 2.024 211 E HA -0.022 4.328 4.350 0.000 0.000 0.190 211 E C 0.728 177.351 176.600 0.038 0.000 0.974 211 E CA 0.892 57.304 56.400 0.021 0.000 0.810 211 E CB -0.077 29.617 29.700 -0.010 0.000 0.775 211 E HN 0.091 nan 8.360 nan 0.000 0.453 212 T N 0.000 114.565 114.554 0.018 0.000 3.816 212 T HA 0.000 4.350 4.350 0.000 0.000 0.228 212 T CA 0.000 62.125 62.100 0.041 0.000 1.349 212 T CB 0.000 68.864 68.868 -0.007 0.000 0.612 212 T HN 0.000 nan 8.240 nan 0.000 0.658