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 1qk4_1_D DATA FIRST_RESID 1 DATA SEQUENCE MASKPIEDYG KGKGRIEPMY IPDNTFYNAD DFLVPPHCKP YIDKILLPGG DATA SEQUENCE LVKDRVEKLA YDIHRTYFGE ELHIICILKG SRGFFNLLID YLATIQKYSG DATA SEQUENCE RESSVPPFFE HYVRLKXXXX XXXXXQLTVL SDDLSIFRDK HVLIVEDIVD DATA SEQUENCE TGFTLTEFGE RLKAVGPKSM RIATLVEKRT DXXNSLKGDF VGFSIEDVWI DATA SEQUENCE VGCCYDFNEM FRDFDHVAVL SDAARKKFEK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.213 176.300 -0.145 0.000 1.140 1 M CA 0.000 55.252 55.300 -0.080 0.000 0.988 1 M CB 0.000 32.546 32.600 -0.090 0.000 1.302 2 A N 0.128 122.842 122.820 -0.178 0.000 1.968 2 A HA 0.273 4.577 4.320 -0.026 0.000 0.217 2 A C 1.093 178.650 177.584 -0.045 0.000 1.169 2 A CA 1.163 53.030 52.037 -0.284 0.000 0.638 2 A CB -0.556 18.154 19.000 -0.484 0.000 0.812 2 A HN 0.429 nan 8.150 nan 0.000 0.446 3 S N -0.109 115.631 115.700 0.067 0.000 2.576 3 S HA 0.455 4.909 4.470 -0.026 0.000 0.276 3 S C -0.086 174.559 174.600 0.075 0.000 1.339 3 S CA -0.130 58.153 58.200 0.140 0.000 1.039 3 S CB 0.757 64.025 63.200 0.114 0.000 0.902 3 S HN 0.548 nan 8.310 nan 0.000 0.516 4 K N 1.803 122.257 120.400 0.089 0.000 2.610 4 K HA 0.295 4.599 4.320 -0.026 0.000 0.267 4 K C -3.346 173.290 176.600 0.061 0.000 0.943 4 K CA -1.430 54.892 56.287 0.058 0.000 0.862 4 K CB 0.973 33.504 32.500 0.052 0.000 1.376 4 K HN 0.244 nan 8.250 nan 0.000 0.412 5 P HA 0.068 nan 4.420 nan 0.000 0.267 5 P C 0.842 178.170 177.300 0.047 0.000 1.205 5 P CA -0.524 62.597 63.100 0.036 0.000 0.765 5 P CB 0.361 32.077 31.700 0.026 0.000 0.828 6 I N 2.589 123.180 120.570 0.036 0.000 2.335 6 I HA -0.187 3.968 4.170 -0.026 0.000 0.251 6 I C 1.789 177.943 176.117 0.061 0.000 1.129 6 I CA 1.579 62.901 61.300 0.035 0.000 1.402 6 I CB -1.013 36.980 38.000 -0.010 0.000 1.069 6 I HN 0.480 nan 8.210 nan 0.000 0.424 7 E N 0.208 120.436 120.200 0.047 0.000 2.511 7 E HA -0.148 4.186 4.350 -0.026 0.000 0.196 7 E C 0.875 177.512 176.600 0.063 0.000 1.066 7 E CA 0.475 56.908 56.400 0.054 0.000 0.871 7 E CB -0.431 29.287 29.700 0.030 0.000 0.863 7 E HN 0.419 nan 8.360 nan 0.000 0.520 8 D N 0.339 120.777 120.400 0.063 0.000 2.355 8 D HA -0.062 4.562 4.640 -0.026 0.000 0.218 8 D C 0.085 176.421 176.300 0.060 0.000 1.004 8 D CA 0.092 54.118 54.000 0.043 0.000 0.880 8 D CB -0.418 40.398 40.800 0.026 0.000 0.911 8 D HN 0.221 nan 8.370 nan 0.000 0.528 9 Y N 0.844 121.136 120.300 -0.013 0.000 2.717 9 Y HA 0.228 4.762 4.550 -0.027 0.000 0.330 9 Y C 1.603 177.497 175.900 -0.011 0.000 1.217 9 Y CA 1.045 59.137 58.100 -0.013 0.000 1.506 9 Y CB 0.394 38.839 38.460 -0.025 0.000 1.268 9 Y HN 0.181 nan 8.280 nan 0.000 0.561 10 G N 4.743 113.115 108.800 -0.714 0.000 2.179 10 G HA2 -0.302 3.642 3.960 -0.026 0.000 0.260 10 G HA3 -0.302 3.642 3.960 -0.026 0.000 0.260 10 G C 1.049 175.820 174.900 -0.216 0.000 0.977 10 G CA 0.477 45.260 45.100 -0.528 0.000 0.641 10 G HN 0.576 nan 8.290 nan 0.000 0.533 11 K N 0.148 120.460 120.400 -0.148 0.000 2.334 11 K HA 0.299 4.603 4.320 -0.026 0.000 0.195 11 K C 1.825 178.375 176.600 -0.085 0.000 1.045 11 K CA 0.847 57.085 56.287 -0.083 0.000 1.004 11 K CB 0.095 32.567 32.500 -0.047 0.000 0.837 11 K HN 1.392 nan 8.250 nan 0.000 0.510 12 G N 3.058 111.791 108.800 -0.113 0.000 2.221 12 G HA2 -0.320 3.624 3.960 -0.026 0.000 0.265 12 G HA3 -0.320 3.624 3.960 -0.026 0.000 0.265 12 G C -0.068 174.774 174.900 -0.097 0.000 1.041 12 G CA 0.530 45.561 45.100 -0.116 0.000 0.807 12 G HN 0.305 nan 8.290 nan 0.000 0.502 13 K N 0.180 120.531 120.400 -0.082 0.000 2.416 13 K HA 0.435 4.739 4.320 -0.026 0.000 0.283 13 K C 1.581 178.135 176.600 -0.077 0.000 1.037 13 K CA 0.795 57.044 56.287 -0.063 0.000 0.995 13 K CB -0.137 32.338 32.500 -0.042 0.000 0.938 13 K HN 1.438 nan 8.250 nan 0.000 0.475 14 G N 3.409 112.170 108.800 -0.065 0.000 2.153 14 G HA2 -0.337 3.607 3.960 -0.026 0.000 0.252 14 G HA3 -0.337 3.607 3.960 -0.026 0.000 0.252 14 G C 0.031 174.877 174.900 -0.090 0.000 0.994 14 G CA 0.788 45.849 45.100 -0.065 0.000 0.698 14 G HN 0.788 nan 8.290 nan 0.000 0.521 15 R N -0.529 119.906 120.500 -0.108 0.000 2.649 15 R HA 0.663 4.987 4.340 -0.026 0.000 0.270 15 R C 0.222 176.476 176.300 -0.076 0.000 1.105 15 R CA -0.782 55.232 56.100 -0.142 0.000 1.193 15 R CB 0.808 31.010 30.300 -0.164 0.000 1.120 15 R HN 0.196 nan 8.270 nan 0.000 0.561 16 I N 2.109 122.644 120.570 -0.059 0.000 2.352 16 I HA 0.078 4.232 4.170 -0.026 0.000 0.290 16 I C 0.458 176.568 176.117 -0.012 0.000 1.036 16 I CA -0.430 60.862 61.300 -0.012 0.000 1.336 16 I CB 1.228 39.244 38.000 0.027 0.000 1.407 16 I HN 0.541 nan 8.210 nan 0.000 0.497 17 E N 8.067 128.264 120.200 -0.005 0.000 2.415 17 E HA 0.158 4.492 4.350 -0.026 0.000 0.262 17 E C -2.011 174.596 176.600 0.010 0.000 1.038 17 E CA -1.341 55.062 56.400 0.006 0.000 0.921 17 E CB 0.157 29.867 29.700 0.017 0.000 0.950 17 E HN 0.339 nan 8.360 nan 0.000 0.438 18 P HA 0.058 nan 4.420 nan 0.000 0.275 18 P C -0.001 177.309 177.300 0.017 0.000 1.266 18 P CA -0.394 62.697 63.100 -0.015 0.000 0.793 18 P CB 0.502 32.195 31.700 -0.010 0.000 1.074 19 M N 1.545 121.120 119.600 -0.041 0.000 2.246 19 M HA 0.085 4.549 4.480 -0.026 0.000 0.350 19 M C -0.946 175.446 176.300 0.153 0.000 1.406 19 M CA -0.292 55.038 55.300 0.049 0.000 1.089 19 M CB -0.212 32.391 32.600 0.004 0.000 1.782 19 M HN 0.295 nan 8.290 nan 0.000 0.457 20 Y N 6.788 127.131 120.300 0.072 0.000 2.383 20 Y HA 0.355 4.890 4.550 -0.026 0.000 0.344 20 Y C -0.778 175.176 175.900 0.090 0.000 0.986 20 Y CA -0.728 57.415 58.100 0.072 0.000 1.175 20 Y CB 0.486 38.969 38.460 0.039 0.000 1.152 20 Y HN 0.517 nan 8.280 nan 0.000 0.511 21 I N 9.806 130.211 120.570 -0.275 0.000 2.291 21 I HA 0.241 4.395 4.170 -0.026 0.000 0.290 21 I C -2.191 173.752 176.117 -0.290 0.000 1.050 21 I CA -2.654 58.558 61.300 -0.147 0.000 1.245 21 I CB 0.491 38.432 38.000 -0.099 0.000 1.405 21 I HN 0.510 nan 8.210 nan 0.000 0.478 22 P HA 0.040 nan 4.420 nan 0.000 0.269 22 P C -0.297 177.006 177.300 0.004 0.000 1.217 22 P CA -0.181 62.979 63.100 0.099 0.000 0.783 22 P CB 0.637 32.442 31.700 0.175 0.000 0.898 23 D N 0.979 121.406 120.400 0.045 0.000 2.419 23 D HA -0.058 4.566 4.640 -0.026 0.000 0.236 23 D C 1.015 177.341 176.300 0.043 0.000 1.165 23 D CA 0.745 54.761 54.000 0.027 0.000 0.882 23 D CB -0.457 40.373 40.800 0.050 0.000 1.201 23 D HN 0.428 nan 8.370 nan 0.000 0.443 24 N N -0.228 118.511 118.700 0.066 0.000 2.727 24 N HA -0.203 4.521 4.740 -0.026 0.000 0.249 24 N C -1.325 174.266 175.510 0.135 0.000 1.048 24 N CA 0.847 53.978 53.050 0.135 0.000 0.714 24 N CB -0.776 37.771 38.487 0.100 0.000 0.959 24 N HN 0.259 nan 8.380 nan 0.000 0.544 25 T N 1.500 116.119 114.554 0.108 0.000 2.864 25 T HA 0.607 4.941 4.350 -0.026 0.000 0.299 25 T C -0.523 174.198 174.700 0.034 0.000 1.011 25 T CA -0.441 61.636 62.100 -0.038 0.000 0.975 25 T CB 0.248 69.080 68.868 -0.060 0.000 0.962 25 T HN 0.303 nan 8.240 nan 0.000 0.448 26 F N 0.375 120.237 119.950 -0.147 0.000 2.662 26 F HA 0.796 5.306 4.527 -0.028 0.000 0.312 26 F C -1.533 174.163 175.800 -0.175 0.000 1.113 26 F CA -1.829 56.105 58.000 -0.110 0.000 0.951 26 F CB 1.006 39.982 39.000 -0.040 0.000 1.344 26 F HN 0.294 nan 8.300 nan 0.000 0.462 27 Y N 0.550 120.988 120.300 0.229 0.000 2.403 27 Y HA 0.337 4.874 4.550 -0.022 0.000 0.323 27 Y C 0.321 176.427 175.900 0.343 0.000 1.226 27 Y CA -0.692 57.537 58.100 0.215 0.000 1.235 27 Y CB 0.855 39.494 38.460 0.299 0.000 1.248 27 Y HN 0.642 nan 8.280 nan 0.000 0.489 28 N N 1.026 119.989 118.700 0.438 0.000 2.458 28 N HA 0.144 4.869 4.740 -0.026 0.000 0.270 28 N C 0.539 176.283 175.510 0.391 0.000 1.102 28 N CA 0.297 53.564 53.050 0.362 0.000 0.967 28 N CB 1.625 40.249 38.487 0.228 0.000 1.078 28 N HN 0.890 nan 8.380 nan 0.000 0.471 29 A N 3.560 126.554 122.820 0.291 0.000 2.024 29 A HA -0.169 4.135 4.320 -0.026 0.000 0.220 29 A C 1.338 179.103 177.584 0.303 0.000 1.164 29 A CA 1.441 53.645 52.037 0.278 0.000 0.643 29 A CB -0.197 18.885 19.000 0.138 0.000 0.806 29 A HN 0.729 nan 8.150 nan 0.000 0.451 30 D N 0.157 120.679 120.400 0.204 0.000 2.350 30 D HA -0.057 4.567 4.640 -0.026 0.000 0.216 30 D C 0.604 176.965 176.300 0.101 0.000 0.968 30 D CA 0.765 54.846 54.000 0.135 0.000 0.894 30 D CB -0.180 40.674 40.800 0.090 0.000 0.909 30 D HN 0.394 nan 8.370 nan 0.000 0.520 31 D N -0.958 119.506 120.400 0.107 0.000 2.340 31 D HA 0.041 4.666 4.640 -0.026 0.000 0.220 31 D C 0.123 176.187 176.300 -0.393 0.000 1.039 31 D CA 0.200 54.122 54.000 -0.131 0.000 0.866 31 D CB 0.287 40.963 40.800 -0.206 0.000 0.913 31 D HN 0.182 nan 8.370 nan 0.000 0.523 32 F N -0.148 119.794 119.950 -0.012 0.000 2.598 32 F HA 0.338 4.846 4.527 -0.031 0.000 0.327 32 F C -0.013 175.821 175.800 0.056 0.000 1.057 32 F CA -1.468 56.509 58.000 -0.038 0.000 0.957 32 F CB 1.276 40.170 39.000 -0.177 0.000 1.278 32 F HN -0.345 nan 8.300 nan 0.000 0.484 33 L N 2.698 124.093 121.223 0.286 0.000 2.325 33 L HA 0.494 4.818 4.340 -0.026 0.000 0.284 33 L C -0.891 176.178 176.870 0.333 0.000 1.089 33 L CA -0.113 54.872 54.840 0.242 0.000 0.836 33 L CB 0.160 42.335 42.059 0.192 0.000 1.184 33 L HN 0.311 nan 8.230 nan 0.000 0.444 34 V N 8.118 128.200 119.914 0.280 0.000 2.417 34 V HA 0.508 4.613 4.120 -0.026 0.000 0.291 34 V C -1.906 174.294 176.094 0.178 0.000 1.024 34 V CA -1.408 61.075 62.300 0.305 0.000 0.861 34 V CB 1.494 33.417 31.823 0.167 0.000 0.985 34 V HN 0.737 nan 8.190 nan 0.000 0.436 35 P HA 0.252 nan 4.420 nan 0.000 0.272 35 P C -2.370 174.959 177.300 0.049 0.000 1.230 35 P CA -1.674 61.505 63.100 0.132 0.000 0.788 35 P CB 0.424 32.251 31.700 0.212 0.000 0.949 36 P HA -0.191 nan 4.420 nan 0.000 0.216 36 P C 1.450 178.833 177.300 0.137 0.000 1.150 36 P CA 1.653 64.822 63.100 0.114 0.000 0.837 36 P CB -0.547 31.232 31.700 0.131 0.000 0.786 37 H N -2.282 116.857 119.070 0.115 0.000 2.524 37 H HA 0.083 4.621 4.556 -0.029 0.000 0.282 37 H C 1.073 176.559 175.328 0.262 0.000 1.016 37 H CA 0.891 57.037 56.048 0.163 0.000 1.270 37 H CB -1.206 28.625 29.762 0.115 0.000 1.394 37 H HN 0.152 nan 8.280 nan 0.000 0.568 38 C N 0.739 119.917 119.300 -0.204 0.000 2.865 38 C HA 0.178 4.622 4.460 -0.026 0.000 0.280 38 C C 2.541 177.507 174.990 -0.040 0.000 1.255 38 C CA -0.485 58.501 59.018 -0.053 0.000 1.705 38 C CB 0.237 27.694 27.740 -0.471 0.000 2.080 38 C HN 0.412 nan 8.230 nan 0.000 0.591 39 K N 1.926 122.275 120.400 -0.085 0.000 2.044 39 K HA -0.161 4.143 4.320 -0.026 0.000 0.210 39 K C -0.439 176.059 176.600 -0.170 0.000 1.049 39 K CA 1.856 58.084 56.287 -0.098 0.000 0.927 39 K CB -1.638 30.833 32.500 -0.049 0.000 0.713 39 K HN 0.356 nan 8.250 nan 0.000 0.443 40 P HA -0.118 nan 4.420 nan 0.000 0.222 40 P C 0.685 177.662 177.300 -0.538 0.000 1.147 40 P CA 1.311 64.086 63.100 -0.541 0.000 0.790 40 P CB -0.058 31.060 31.700 -0.969 0.000 0.780 41 Y N -2.175 118.153 120.300 0.045 0.000 2.444 41 Y HA 0.214 4.748 4.550 -0.028 0.000 0.249 41 Y C 0.892 176.721 175.900 -0.118 0.000 1.134 41 Y CA -0.593 57.531 58.100 0.040 0.000 1.261 41 Y CB 0.482 39.108 38.460 0.277 0.000 1.143 41 Y HN -0.192 nan 8.280 nan 0.000 0.523 42 I N 1.268 121.804 120.570 -0.057 0.000 2.339 42 I HA 0.178 4.332 4.170 -0.026 0.000 0.290 42 I C -0.263 175.805 176.117 -0.081 0.000 0.994 42 I CA -0.188 61.021 61.300 -0.152 0.000 1.191 42 I CB 1.562 39.375 38.000 -0.311 0.000 1.343 42 I HN 0.224 nan 8.210 nan 0.000 0.458 43 D N 4.053 124.405 120.400 -0.081 0.000 2.504 43 D HA 0.130 4.755 4.640 -0.026 0.000 0.276 43 D C 0.209 176.487 176.300 -0.037 0.000 1.073 43 D CA 0.562 54.533 54.000 -0.049 0.000 0.905 43 D CB 1.164 41.915 40.800 -0.081 0.000 1.350 43 D HN 0.429 nan 8.370 nan 0.000 0.496 44 K N 1.256 121.579 120.400 -0.129 0.000 2.413 44 K HA 0.505 4.809 4.320 -0.026 0.000 0.257 44 K C -0.456 176.123 176.600 -0.034 0.000 0.946 44 K CA -0.402 55.797 56.287 -0.148 0.000 0.823 44 K CB 2.834 34.957 32.500 -0.628 0.000 1.109 44 K HN -0.132 nan 8.250 nan 0.000 0.427 45 I N 5.088 125.716 120.570 0.096 0.000 2.297 45 I HA 0.029 4.183 4.170 -0.026 0.000 0.291 45 I C 1.005 177.191 176.117 0.114 0.000 1.033 45 I CA -0.330 60.977 61.300 0.011 0.000 1.253 45 I CB 1.148 38.999 38.000 -0.249 0.000 1.396 45 I HN 0.588 nan 8.210 nan 0.000 0.476 46 L N 8.578 129.812 121.223 0.018 0.000 2.049 46 L HA 0.137 4.461 4.340 -0.026 0.000 0.203 46 L C 0.361 177.223 176.870 -0.013 0.000 1.074 46 L CA 1.901 56.747 54.840 0.011 0.000 0.749 46 L CB 0.198 42.199 42.059 -0.098 0.000 0.907 46 L HN 0.446 nan 8.230 nan 0.000 0.439 47 L N 0.393 121.539 121.223 -0.129 0.000 2.415 47 L HA 0.434 4.758 4.340 -0.026 0.000 0.268 47 L C -2.374 174.388 176.870 -0.179 0.000 0.984 47 L CA -1.946 52.763 54.840 -0.218 0.000 0.853 47 L CB 1.328 43.097 42.059 -0.484 0.000 1.215 47 L HN -0.121 nan 8.230 nan 0.000 0.419 48 P HA -0.012 nan 4.420 nan 0.000 0.267 48 P C 0.971 178.295 177.300 0.041 0.000 1.200 48 P CA 0.220 63.230 63.100 -0.151 0.000 0.772 48 P CB 0.954 32.566 31.700 -0.146 0.000 0.855 49 G N 2.584 111.505 108.800 0.202 0.000 2.462 49 G HA2 -0.224 3.720 3.960 -0.026 0.000 0.220 49 G HA3 -0.224 3.720 3.960 -0.026 0.000 0.220 49 G C 1.654 176.582 174.900 0.047 0.000 1.121 49 G CA 0.916 45.998 45.100 -0.030 0.000 0.758 49 G HN 0.636 nan 8.290 nan 0.000 0.559 50 G N 0.571 109.433 108.800 0.103 0.000 2.421 50 G HA2 -0.036 3.908 3.960 -0.026 0.000 0.217 50 G HA3 -0.036 3.908 3.960 -0.026 0.000 0.217 50 G C 1.679 176.644 174.900 0.109 0.000 1.143 50 G CA 0.888 46.047 45.100 0.100 0.000 0.784 50 G HN 0.417 nan 8.290 nan 0.000 0.541 51 L N 0.899 122.183 121.223 0.102 0.000 2.056 51 L HA 0.064 4.388 4.340 -0.026 0.000 0.207 51 L C 2.830 179.861 176.870 0.268 0.000 1.078 51 L CA 1.296 56.231 54.840 0.158 0.000 0.749 51 L CB -0.515 41.620 42.059 0.126 0.000 0.901 51 L HN 0.050 nan 8.230 nan 0.000 0.433 52 V N 0.137 120.178 119.914 0.211 0.000 2.252 52 V HA -0.378 3.726 4.120 -0.026 0.000 0.249 52 V C 2.645 178.885 176.094 0.244 0.000 1.056 52 V CA 2.412 64.884 62.300 0.286 0.000 1.022 52 V CB -0.731 31.177 31.823 0.142 0.000 0.641 52 V HN 0.481 nan 8.190 nan 0.000 0.445 53 K N -0.382 120.130 120.400 0.187 0.000 2.026 53 K HA -0.197 4.107 4.320 -0.026 0.000 0.208 53 K C 1.951 178.660 176.600 0.182 0.000 1.048 53 K CA 1.767 58.186 56.287 0.220 0.000 0.929 53 K CB -0.364 32.253 32.500 0.195 0.000 0.713 53 K HN 0.458 nan 8.250 nan 0.000 0.439 54 D N 0.256 120.736 120.400 0.132 0.000 2.123 54 D HA -0.157 4.467 4.640 -0.026 0.000 0.196 54 D C 1.974 178.276 176.300 0.002 0.000 0.992 54 D CA 1.110 55.147 54.000 0.061 0.000 0.833 54 D CB -0.046 40.798 40.800 0.074 0.000 0.954 54 D HN 0.005 nan 8.370 nan 0.000 0.455 55 R N 0.558 121.086 120.500 0.047 0.000 2.090 55 R HA -0.029 4.296 4.340 -0.026 0.000 0.228 55 R C 2.091 178.354 176.300 -0.062 0.000 1.110 55 R CA 0.582 56.641 56.100 -0.068 0.000 0.973 55 R CB -0.578 29.584 30.300 -0.230 0.000 0.869 55 R HN 0.017 nan 8.270 nan 0.000 0.440 56 V N 0.842 120.779 119.914 0.037 0.000 2.490 56 V HA -0.191 3.913 4.120 -0.026 0.000 0.250 56 V C 2.245 178.235 176.094 -0.173 0.000 1.061 56 V CA 2.064 64.430 62.300 0.111 0.000 1.064 56 V CB -0.518 31.509 31.823 0.340 0.000 0.670 56 V HN 0.476 nan 8.190 nan 0.000 0.461 57 E N 0.547 120.445 120.200 -0.504 0.000 2.058 57 E HA -0.328 4.006 4.350 -0.026 0.000 0.194 57 E C 2.232 178.605 176.600 -0.378 0.000 0.997 57 E CA 1.750 57.566 56.400 -0.972 0.000 0.801 57 E CB -0.036 29.194 29.700 -0.784 0.000 0.746 57 E HN 0.448 nan 8.360 nan 0.000 0.450 58 K N 0.817 121.101 120.400 -0.194 0.000 2.026 58 K HA -0.118 4.186 4.320 -0.026 0.000 0.208 58 K C 2.117 178.728 176.600 0.017 0.000 1.048 58 K CA 1.307 57.557 56.287 -0.061 0.000 0.929 58 K CB -0.470 31.996 32.500 -0.058 0.000 0.713 58 K HN 0.194 nan 8.250 nan 0.000 0.439 59 L N -0.004 121.223 121.223 0.006 0.000 2.046 59 L HA -0.150 4.174 4.340 -0.026 0.000 0.208 59 L C 2.490 179.344 176.870 -0.027 0.000 1.077 59 L CA 1.333 56.208 54.840 0.059 0.000 0.747 59 L CB -0.761 41.381 42.059 0.138 0.000 0.896 59 L HN 0.281 nan 8.230 nan 0.000 0.432 60 A N -0.687 122.102 122.820 -0.053 0.000 1.908 60 A HA -0.289 4.015 4.320 -0.026 0.000 0.218 60 A C 2.191 179.766 177.584 -0.016 0.000 1.181 60 A CA 1.577 53.576 52.037 -0.064 0.000 0.627 60 A CB -0.891 18.093 19.000 -0.026 0.000 0.818 60 A HN 0.444 nan 8.150 nan 0.000 0.445 61 Y N 1.179 121.431 120.300 -0.080 0.000 2.145 61 Y HA -0.234 4.298 4.550 -0.030 0.000 0.286 61 Y C 1.975 177.897 175.900 0.037 0.000 1.145 61 Y CA 2.108 60.196 58.100 -0.019 0.000 1.148 61 Y CB -0.119 38.309 38.460 -0.053 0.000 0.981 61 Y HN 0.379 nan 8.280 nan 0.000 0.507 62 D N 0.098 120.563 120.400 0.108 0.000 2.117 62 D HA -0.205 4.419 4.640 -0.026 0.000 0.197 62 D C 2.318 178.583 176.300 -0.059 0.000 0.987 62 D CA 1.857 55.916 54.000 0.099 0.000 0.829 62 D CB -0.450 40.499 40.800 0.247 0.000 0.961 62 D HN 0.432 nan 8.370 nan 0.000 0.460 63 I N 0.413 120.801 120.570 -0.303 0.000 2.179 63 I HA -0.302 3.852 4.170 -0.026 0.000 0.242 63 I C 2.440 178.513 176.117 -0.073 0.000 1.088 63 I CA 1.180 62.230 61.300 -0.417 0.000 1.357 63 I CB -0.321 37.383 38.000 -0.493 0.000 1.051 63 I HN 0.059 nan 8.210 nan 0.000 0.409 64 H N 1.398 120.377 119.070 -0.152 0.000 2.353 64 H HA -0.165 4.376 4.556 -0.024 0.000 0.298 64 H C 2.343 177.620 175.328 -0.083 0.000 1.103 64 H CA 1.886 57.874 56.048 -0.100 0.000 1.293 64 H CB 0.029 29.657 29.762 -0.223 0.000 1.372 64 H HN 0.147 nan 8.280 nan 0.000 0.501 65 R N -0.984 119.381 120.500 -0.225 0.000 2.115 65 R HA -0.035 4.290 4.340 -0.026 0.000 0.226 65 R C 2.257 178.467 176.300 -0.150 0.000 1.100 65 R CA 1.423 57.392 56.100 -0.219 0.000 0.980 65 R CB -0.054 30.154 30.300 -0.154 0.000 0.875 65 R HN 0.333 nan 8.270 nan 0.000 0.445 66 T N -0.029 114.433 114.554 -0.155 0.000 2.737 66 T HA -0.127 4.207 4.350 -0.026 0.000 0.265 66 T C 0.897 175.355 174.700 -0.403 0.000 1.038 66 T CA 1.318 63.249 62.100 -0.281 0.000 1.144 66 T CB -0.146 68.528 68.868 -0.323 0.000 0.866 66 T HN 0.288 nan 8.240 nan 0.000 0.434 67 Y N -0.063 120.169 120.300 -0.114 0.000 2.571 67 Y HA 0.394 4.928 4.550 -0.027 0.000 0.275 67 Y C 0.303 176.091 175.900 -0.187 0.000 1.179 67 Y CA -1.451 56.548 58.100 -0.167 0.000 1.242 67 Y CB -0.251 38.118 38.460 -0.151 0.000 1.126 67 Y HN 0.102 nan 8.280 nan 0.000 0.524 68 F N 1.621 121.442 119.950 -0.214 0.000 2.612 68 F HA 0.283 4.793 4.527 -0.029 0.000 0.389 68 F C 1.343 177.065 175.800 -0.130 0.000 1.055 68 F CA 1.148 58.982 58.000 -0.277 0.000 1.232 68 F CB 0.328 39.115 39.000 -0.355 0.000 1.044 68 F HN 0.372 nan 8.300 nan 0.000 0.560 69 G N 3.338 111.461 108.800 -1.129 0.000 2.162 69 G HA2 -0.226 3.718 3.960 -0.026 0.000 0.260 69 G HA3 -0.226 3.718 3.960 -0.026 0.000 0.260 69 G C -0.044 174.681 174.900 -0.292 0.000 0.976 69 G CA 0.223 44.875 45.100 -0.746 0.000 0.655 69 G HN 0.610 nan 8.290 nan 0.000 0.533 70 E N 0.175 120.260 120.200 -0.192 0.000 2.221 70 E HA 0.435 4.769 4.350 -0.026 0.000 0.268 70 E C -0.037 176.580 176.600 0.029 0.000 0.933 70 E CA -0.819 55.570 56.400 -0.018 0.000 0.809 70 E CB 1.515 31.191 29.700 -0.040 0.000 1.190 70 E HN 0.474 nan 8.360 nan 0.000 0.406 71 E N 1.875 122.175 120.200 0.167 0.000 2.290 71 E HA 0.191 4.525 4.350 -0.026 0.000 0.277 71 E C -1.057 175.679 176.600 0.226 0.000 1.035 71 E CA -0.449 56.072 56.400 0.201 0.000 0.873 71 E CB 0.470 30.358 29.700 0.313 0.000 1.029 71 E HN 0.110 nan 8.360 nan 0.000 0.419 72 L N 6.448 127.701 121.223 0.050 0.000 2.343 72 L HA 0.299 4.623 4.340 -0.026 0.000 0.278 72 L C -1.522 175.340 176.870 -0.014 0.000 0.996 72 L CA -0.552 54.250 54.840 -0.064 0.000 0.831 72 L CB 1.416 43.299 42.059 -0.294 0.000 1.232 72 L HN 0.604 nan 8.230 nan 0.000 0.413 73 H N 6.732 125.903 119.070 0.169 0.000 2.556 73 H HA 0.464 5.005 4.556 -0.025 0.000 0.310 73 H C -0.757 174.693 175.328 0.202 0.000 1.057 73 H CA -0.280 55.973 56.048 0.342 0.000 1.264 73 H CB 1.455 31.462 29.762 0.407 0.000 1.404 73 H HN 0.546 nan 8.280 nan 0.000 0.462 74 I N 5.320 126.091 120.570 0.336 0.000 2.378 74 I HA 0.268 4.422 4.170 -0.026 0.000 0.291 74 I C 0.110 176.388 176.117 0.268 0.000 0.992 74 I CA -0.502 60.923 61.300 0.208 0.000 1.154 74 I CB 1.749 39.795 38.000 0.078 0.000 1.315 74 I HN 0.332 nan 8.210 nan 0.000 0.448 75 I N 5.727 126.363 120.570 0.111 0.000 2.339 75 I HA 0.248 4.402 4.170 -0.026 0.000 0.290 75 I C -0.174 175.832 176.117 -0.184 0.000 0.994 75 I CA -0.515 60.773 61.300 -0.020 0.000 1.191 75 I CB 1.635 39.631 38.000 -0.006 0.000 1.343 75 I HN 0.609 nan 8.210 nan 0.000 0.458 76 C N 8.221 127.164 119.300 -0.595 0.000 2.265 76 C HA 0.485 4.929 4.460 -0.026 0.000 0.332 76 C C 0.340 175.162 174.990 -0.280 0.000 1.248 76 C CA -0.587 58.018 59.018 -0.689 0.000 1.727 76 C CB -0.869 25.878 27.740 -1.655 0.000 2.348 76 C HN 0.657 nan 8.230 nan 0.000 0.519 77 I N 7.897 128.390 120.570 -0.129 0.000 2.308 77 I HA 0.181 4.336 4.170 -0.026 0.000 0.293 77 I C 0.322 176.414 176.117 -0.041 0.000 1.078 77 I CA 0.198 61.446 61.300 -0.087 0.000 1.292 77 I CB 0.348 38.316 38.000 -0.053 0.000 1.423 77 I HN 0.557 nan 8.210 nan 0.000 0.493 78 L N 7.237 128.440 121.223 -0.034 0.000 2.436 78 L HA 0.197 4.521 4.340 -0.026 0.000 0.265 78 L C 1.329 178.198 176.870 -0.001 0.000 1.168 78 L CA -0.105 54.730 54.840 -0.007 0.000 0.815 78 L CB 0.784 42.842 42.059 -0.002 0.000 1.109 78 L HN 0.584 nan 8.230 nan 0.000 0.462 79 K N 1.449 121.856 120.400 0.012 0.000 2.284 79 K HA 0.036 4.340 4.320 -0.026 0.000 0.198 79 K C 1.895 178.506 176.600 0.017 0.000 1.048 79 K CA 0.760 57.053 56.287 0.010 0.000 0.987 79 K CB -0.010 32.497 32.500 0.012 0.000 0.800 79 K HN 0.906 nan 8.250 nan 0.000 0.486 80 G N 1.107 109.926 108.800 0.030 0.000 2.475 80 G HA2 -0.241 3.703 3.960 -0.026 0.000 0.220 80 G HA3 -0.241 3.703 3.960 -0.026 0.000 0.220 80 G C 1.333 176.229 174.900 -0.007 0.000 1.125 80 G CA 1.009 46.118 45.100 0.015 0.000 0.755 80 G HN 0.196 nan 8.290 nan 0.000 0.565 81 S N 0.372 116.101 115.700 0.049 0.000 2.593 81 S HA 0.049 4.503 4.470 -0.026 0.000 0.217 81 S C 2.136 176.825 174.600 0.148 0.000 0.966 81 S CA 0.643 58.917 58.200 0.124 0.000 0.914 81 S CB 0.219 63.498 63.200 0.132 0.000 0.776 81 S HN 0.691 nan 8.310 nan 0.000 0.523 82 R N 2.295 122.847 120.500 0.087 0.000 2.091 82 R HA -0.014 4.310 4.340 -0.026 0.000 0.238 82 R C 2.142 178.543 176.300 0.168 0.000 1.136 82 R CA 1.933 58.116 56.100 0.139 0.000 0.959 82 R CB -1.385 28.964 30.300 0.082 0.000 0.856 82 R HN 0.242 nan 8.270 nan 0.000 0.437 83 G N -0.087 108.773 108.800 0.100 0.000 2.402 83 G HA2 -0.261 3.683 3.960 -0.026 0.000 0.216 83 G HA3 -0.261 3.683 3.960 -0.026 0.000 0.216 83 G C 1.230 176.233 174.900 0.171 0.000 1.162 83 G CA 0.604 45.756 45.100 0.087 0.000 0.777 83 G HN 0.355 nan 8.290 nan 0.000 0.539 84 F N 1.171 121.133 119.950 0.019 0.000 2.113 84 F HA 0.064 4.573 4.527 -0.031 0.000 0.297 84 F C 2.145 177.992 175.800 0.079 0.000 1.103 84 F CA 0.630 58.662 58.000 0.053 0.000 1.248 84 F CB -0.854 38.181 39.000 0.059 0.000 0.999 84 F HN 0.156 nan 8.300 nan 0.000 0.475 85 F N 1.771 121.647 119.950 -0.124 0.000 2.091 85 F HA -0.305 4.208 4.527 -0.024 0.000 0.299 85 F C 2.176 177.839 175.800 -0.228 0.000 1.103 85 F CA 2.299 60.124 58.000 -0.292 0.000 1.228 85 F CB -0.799 38.108 39.000 -0.156 0.000 0.984 85 F HN -0.031 nan 8.300 nan 0.000 0.477 86 N N 0.748 119.439 118.700 -0.015 0.000 2.166 86 N HA -0.169 4.555 4.740 -0.026 0.000 0.186 86 N C 2.102 177.498 175.510 -0.190 0.000 1.019 86 N CA 1.475 54.459 53.050 -0.109 0.000 0.856 86 N CB -0.641 37.870 38.487 0.040 0.000 0.993 86 N HN 0.382 nan 8.380 nan 0.000 0.426 87 L N -0.017 121.148 121.223 -0.098 0.000 2.027 87 L HA -0.117 4.207 4.340 -0.026 0.000 0.206 87 L C 2.161 178.969 176.870 -0.104 0.000 1.074 87 L CA 0.618 55.412 54.840 -0.077 0.000 0.745 87 L CB -0.290 41.837 42.059 0.114 0.000 0.898 87 L HN 0.131 nan 8.230 nan 0.000 0.433 88 L N 0.612 121.724 121.223 -0.186 0.000 2.017 88 L HA -0.224 4.100 4.340 -0.026 0.000 0.208 88 L C 2.378 179.024 176.870 -0.374 0.000 1.073 88 L CA 1.937 56.628 54.840 -0.249 0.000 0.745 88 L CB -0.454 41.280 42.059 -0.541 0.000 0.894 88 L HN 0.288 nan 8.230 nan 0.000 0.432 89 I N -3.785 116.373 120.570 -0.686 0.000 2.361 89 I HA -0.185 3.969 4.170 -0.026 0.000 0.251 89 I C 1.818 177.726 176.117 -0.347 0.000 1.133 89 I CA 1.491 62.284 61.300 -0.845 0.000 1.413 89 I CB -0.804 36.305 38.000 -1.485 0.000 1.073 89 I HN 0.135 nan 8.210 nan 0.000 0.424 90 D N 0.990 121.215 120.400 -0.291 0.000 2.097 90 D HA -0.163 4.461 4.640 -0.026 0.000 0.195 90 D C 2.146 178.322 176.300 -0.207 0.000 0.989 90 D CA 1.784 55.646 54.000 -0.230 0.000 0.827 90 D CB -0.485 40.134 40.800 -0.300 0.000 0.966 90 D HN 0.528 nan 8.370 nan 0.000 0.456 91 Y N 0.692 120.922 120.300 -0.116 0.000 2.181 91 Y HA -0.095 4.461 4.550 0.009 0.000 0.288 91 Y C 2.467 178.312 175.900 -0.093 0.000 1.146 91 Y CA 0.434 58.479 58.100 -0.091 0.000 1.164 91 Y CB -0.170 38.252 38.460 -0.063 0.000 0.982 91 Y HN -0.055 nan 8.280 nan 0.000 0.515 92 L N -0.790 120.471 121.223 0.062 0.000 2.012 92 L HA -0.286 4.038 4.340 -0.026 0.000 0.210 92 L C 2.723 179.636 176.870 0.070 0.000 1.073 92 L CA 1.156 56.034 54.840 0.064 0.000 0.748 92 L CB -0.842 41.243 42.059 0.043 0.000 0.891 92 L HN 0.263 nan 8.230 nan 0.000 0.431 93 A N -0.412 122.460 122.820 0.086 0.000 1.877 93 A HA -0.199 4.106 4.320 -0.026 0.000 0.216 93 A C 2.345 179.861 177.584 -0.113 0.000 1.186 93 A CA 2.355 54.397 52.037 0.008 0.000 0.620 93 A CB -0.935 18.080 19.000 0.025 0.000 0.822 93 A HN 0.400 nan 8.150 nan 0.000 0.443 94 T N 0.456 114.912 114.554 -0.162 0.000 2.746 94 T HA -0.089 4.245 4.350 -0.026 0.000 0.267 94 T C 1.802 176.278 174.700 -0.374 0.000 1.039 94 T CA 1.497 63.379 62.100 -0.364 0.000 1.142 94 T CB -0.442 68.236 68.868 -0.317 0.000 0.866 94 T HN 0.424 nan 8.240 nan 0.000 0.444 95 I N 1.031 121.501 120.570 -0.167 0.000 2.163 95 I HA -0.242 3.912 4.170 -0.026 0.000 0.243 95 I C 2.855 178.855 176.117 -0.195 0.000 1.085 95 I CA 1.481 62.677 61.300 -0.172 0.000 1.347 95 I CB -0.435 37.428 38.000 -0.229 0.000 1.044 95 I HN 0.285 nan 8.210 nan 0.000 0.408 96 Q N 1.344 121.080 119.800 -0.107 0.000 2.170 96 Q HA -0.257 4.067 4.340 -0.026 0.000 0.203 96 Q C 2.222 178.233 176.000 0.018 0.000 0.976 96 Q CA 1.628 57.453 55.803 0.037 0.000 0.858 96 Q CB 0.016 28.814 28.738 0.098 0.000 0.907 96 Q HN 0.345 nan 8.270 nan 0.000 0.433 97 K N -0.655 119.699 120.400 -0.077 0.000 2.097 97 K HA -0.140 4.165 4.320 -0.026 0.000 0.205 97 K C 1.112 177.795 176.600 0.138 0.000 1.050 97 K CA 1.200 57.463 56.287 -0.040 0.000 0.938 97 K CB -0.028 32.362 32.500 -0.182 0.000 0.718 97 K HN 0.407 nan 8.250 nan 0.000 0.442 98 Y N 0.559 120.864 120.300 0.008 0.000 2.466 98 Y HA 0.163 4.695 4.550 -0.030 0.000 0.272 98 Y C 0.581 176.485 175.900 0.008 0.000 1.169 98 Y CA -1.174 56.931 58.100 0.007 0.000 1.285 98 Y CB 0.696 39.160 38.460 0.005 0.000 1.078 98 Y HN -0.083 nan 8.280 nan 0.000 0.523 99 S N 0.495 116.281 115.700 0.144 0.000 2.568 99 S HA 0.013 4.468 4.470 -0.026 0.000 0.282 99 S C 1.439 176.095 174.600 0.094 0.000 1.338 99 S CA 0.217 58.476 58.200 0.098 0.000 1.045 99 S CB 1.235 64.514 63.200 0.132 0.000 0.873 99 S HN 0.594 nan 8.310 nan 0.000 0.516 100 G N 2.119 110.954 108.800 0.057 0.000 2.434 100 G HA2 -0.127 3.818 3.960 -0.026 0.000 0.214 100 G HA3 -0.127 3.818 3.960 -0.026 0.000 0.214 100 G C 0.595 175.526 174.900 0.052 0.000 1.202 100 G CA 0.158 45.283 45.100 0.043 0.000 0.788 100 G HN 0.625 nan 8.290 nan 0.000 0.539 101 R N 1.778 122.294 120.500 0.025 0.000 2.343 101 R HA 0.198 4.522 4.340 -0.026 0.000 0.326 101 R C -0.377 176.052 176.300 0.216 0.000 1.055 101 R CA 0.031 56.166 56.100 0.059 0.000 0.961 101 R CB 0.062 30.302 30.300 -0.101 0.000 0.978 101 R HN 0.361 nan 8.270 nan 0.000 0.443 102 E N 1.611 121.934 120.200 0.206 0.000 2.318 102 E HA 0.191 4.525 4.350 -0.026 0.000 0.265 102 E C -0.737 175.979 176.600 0.192 0.000 1.069 102 E CA -0.317 56.199 56.400 0.194 0.000 0.893 102 E CB 1.732 31.496 29.700 0.108 0.000 1.076 102 E HN 0.437 nan 8.360 nan 0.000 0.414 103 S N -0.229 115.529 115.700 0.097 0.000 2.556 103 S HA 0.168 4.622 4.470 -0.026 0.000 0.271 103 S C 0.151 174.725 174.600 -0.044 0.000 1.135 103 S CA -0.408 57.779 58.200 -0.022 0.000 0.858 103 S CB 1.453 64.536 63.200 -0.194 0.000 1.114 103 S HN 0.487 nan 8.310 nan 0.000 0.468 104 S N 1.897 117.562 115.700 -0.058 0.000 2.575 104 S HA 0.253 4.708 4.470 -0.026 0.000 0.215 104 S C 0.260 174.819 174.600 -0.070 0.000 0.966 104 S CA -0.093 58.078 58.200 -0.048 0.000 0.911 104 S CB -0.208 62.977 63.200 -0.025 0.000 0.780 104 S HN 0.520 nan 8.310 nan 0.000 0.514 105 V N 3.425 123.273 119.914 -0.110 0.000 2.465 105 V HA 0.419 4.523 4.120 -0.026 0.000 0.279 105 V C -2.261 173.706 176.094 -0.211 0.000 1.045 105 V CA -2.059 60.167 62.300 -0.125 0.000 0.938 105 V CB 0.874 32.622 31.823 -0.125 0.000 0.986 105 V HN 0.219 nan 8.190 nan 0.000 0.467 106 P HA 0.117 nan 4.420 nan 0.000 0.269 106 P C -1.815 175.193 177.300 -0.486 0.000 1.217 106 P CA -0.968 61.844 63.100 -0.481 0.000 0.783 106 P CB 0.106 31.333 31.700 -0.789 0.000 0.898 107 P HA -0.067 nan 4.420 nan 0.000 0.222 107 P C -0.168 177.011 177.300 -0.203 0.000 1.147 107 P CA 1.528 64.477 63.100 -0.252 0.000 0.790 107 P CB -0.183 31.453 31.700 -0.107 0.000 0.780 108 F N -3.764 115.926 119.950 -0.435 0.000 2.807 108 F HA 0.605 5.112 4.527 -0.033 0.000 0.316 108 F C -1.761 173.652 175.800 -0.644 0.000 1.162 108 F CA -1.921 55.821 58.000 -0.431 0.000 0.910 108 F CB 0.163 38.989 39.000 -0.291 0.000 1.314 108 F HN -0.390 nan 8.300 nan 0.000 0.454 109 F N 1.249 121.189 119.950 -0.016 0.000 2.518 109 F HA 0.428 4.941 4.527 -0.024 0.000 0.323 109 F C -0.138 175.699 175.800 0.062 0.000 1.129 109 F CA -0.716 57.227 58.000 -0.094 0.000 0.920 109 F CB 2.020 40.831 39.000 -0.316 0.000 1.160 109 F HN 0.677 nan 8.300 nan 0.000 0.440 110 E N 3.872 124.210 120.200 0.229 0.000 2.277 110 E HA 0.465 4.799 4.350 -0.026 0.000 0.274 110 E C -1.254 175.144 176.600 -0.336 0.000 1.022 110 E CA -0.592 55.876 56.400 0.113 0.000 0.853 110 E CB 1.502 31.382 29.700 0.300 0.000 1.086 110 E HN 0.619 nan 8.360 nan 0.000 0.397 111 H N 1.292 120.290 119.070 -0.119 0.000 3.012 111 H HA 0.296 4.838 4.556 -0.025 0.000 0.367 111 H C -1.375 173.593 175.328 -0.600 0.000 1.211 111 H CA -0.695 55.283 56.048 -0.118 0.000 1.139 111 H CB 1.394 31.307 29.762 0.253 0.000 1.838 111 H HN 0.558 nan 8.280 nan 0.000 0.550 112 Y N 0.385 120.761 120.300 0.128 0.000 2.442 112 Y HA 0.427 4.958 4.550 -0.031 0.000 0.344 112 Y C 0.176 176.076 175.900 -0.001 0.000 0.976 112 Y CA -0.890 57.190 58.100 -0.034 0.000 1.040 112 Y CB 2.326 40.746 38.460 -0.067 0.000 1.228 112 Y HN 0.445 nan 8.280 nan 0.000 0.451 113 V N -1.384 118.560 119.914 0.049 0.000 3.141 113 V HA 1.099 5.203 4.120 -0.026 0.000 0.312 113 V C -0.656 175.400 176.094 -0.063 0.000 1.157 113 V CA -0.962 61.320 62.300 -0.031 0.000 1.041 113 V CB 1.275 32.988 31.823 -0.184 0.000 1.071 113 V HN 0.956 nan 8.190 nan 0.000 0.441 114 R N 0.780 121.231 120.500 -0.081 0.000 2.922 114 R HA 0.947 5.271 4.340 -0.026 0.000 0.256 114 R C -1.085 175.170 176.300 -0.074 0.000 1.138 114 R CA -0.641 55.423 56.100 -0.060 0.000 0.995 114 R CB 0.836 31.121 30.300 -0.026 0.000 1.226 114 R HN 0.969 nan 8.270 nan 0.000 0.481 115 L N 1.515 122.717 121.223 -0.035 0.000 2.334 115 L HA 0.679 5.004 4.340 -0.026 0.000 0.275 115 L C 1.397 178.271 176.870 0.007 0.000 1.036 115 L CA -0.972 53.861 54.840 -0.012 0.000 0.807 115 L CB 1.429 43.500 42.059 0.021 0.000 1.231 115 L HN 1.143 nan 8.230 nan 0.000 0.438 127 L N 1.117 122.427 121.223 0.145 0.000 2.453 127 L HA 0.932 5.256 4.340 -0.026 0.000 0.272 127 L C 0.921 177.921 176.870 0.217 0.000 1.182 127 L CA 0.723 55.653 54.840 0.149 0.000 0.858 127 L CB 0.055 42.188 42.059 0.123 0.000 1.120 127 L HN 1.855 nan 8.230 nan 0.000 0.474 128 T N -0.386 114.248 114.554 0.133 0.000 2.883 128 T HA 0.686 5.020 4.350 -0.026 0.000 0.296 128 T C -0.353 174.342 174.700 -0.008 0.000 1.117 128 T CA -0.563 61.583 62.100 0.076 0.000 1.006 128 T CB 1.014 69.923 68.868 0.068 0.000 1.191 128 T HN 1.008 nan 8.240 nan 0.000 0.508 129 V N 1.872 121.730 119.914 -0.094 0.000 2.585 129 V HA 0.286 4.390 4.120 -0.026 0.000 0.296 129 V C 0.155 176.161 176.094 -0.147 0.000 1.035 129 V CA -0.412 61.744 62.300 -0.239 0.000 1.084 129 V CB 0.611 32.014 31.823 -0.701 0.000 0.953 129 V HN 0.807 nan 8.190 nan 0.000 0.483 130 L N 5.821 126.972 121.223 -0.120 0.000 2.264 130 L HA 0.477 4.801 4.340 -0.026 0.000 0.287 130 L C 0.638 177.481 176.870 -0.046 0.000 1.039 130 L CA 0.575 55.388 54.840 -0.045 0.000 0.829 130 L CB 1.472 43.518 42.059 -0.021 0.000 1.211 130 L HN 0.720 nan 8.230 nan 0.000 0.427 131 S N 0.872 116.581 115.700 0.015 0.000 2.751 131 S HA 0.290 4.744 4.470 -0.026 0.000 0.247 131 S C -0.470 174.207 174.600 0.128 0.000 1.103 131 S CA -0.790 57.458 58.200 0.079 0.000 1.090 131 S CB -0.562 62.759 63.200 0.202 0.000 0.928 131 S HN 0.676 nan 8.310 nan 0.000 0.502 132 D N 3.112 123.561 120.400 0.083 0.000 8.123 132 D HA -0.126 4.498 4.640 -0.026 0.000 0.129 132 D C 0.060 176.397 176.300 0.062 0.000 1.103 132 D CA 1.832 55.872 54.000 0.067 0.000 0.894 132 D CB -0.843 39.994 40.800 0.062 0.000 1.688 132 D HN 0.785 nan 8.370 nan 0.000 0.961 133 D N 1.567 121.992 120.400 0.042 0.000 3.665 133 D HA -0.229 4.396 4.640 -0.026 0.000 0.206 133 D C 0.602 176.895 176.300 -0.012 0.000 1.080 133 D CA 0.427 54.432 54.000 0.008 0.000 1.080 133 D CB -0.206 40.578 40.800 -0.027 0.000 0.781 133 D HN 0.502 nan 8.370 nan 0.000 0.401 134 L N 2.700 123.951 121.223 0.046 0.000 2.599 134 L HA -0.005 4.319 4.340 -0.026 0.000 0.230 134 L C 2.403 179.264 176.870 -0.015 0.000 1.141 134 L CA 0.617 55.529 54.840 0.119 0.000 0.877 134 L CB -0.448 41.726 42.059 0.191 0.000 1.009 134 L HN 0.526 nan 8.230 nan 0.000 0.447 135 S N 0.727 116.378 115.700 -0.081 0.000 2.469 135 S HA -0.176 4.278 4.470 -0.026 0.000 0.238 135 S C 1.857 176.339 174.600 -0.197 0.000 0.998 135 S CA 0.905 59.042 58.200 -0.105 0.000 0.957 135 S CB -0.702 62.448 63.200 -0.082 0.000 0.764 135 S HN 0.640 nan 8.310 nan 0.000 0.514 136 I N -2.763 117.587 120.570 -0.366 0.000 2.756 136 I HA 0.128 4.282 4.170 -0.026 0.000 0.262 136 I C 1.403 177.158 176.117 -0.604 0.000 1.225 136 I CA 0.966 61.968 61.300 -0.498 0.000 1.472 136 I CB -0.651 36.985 38.000 -0.606 0.000 1.094 136 I HN 0.160 nan 8.210 nan 0.000 0.454 137 F N 1.625 121.430 119.950 -0.241 0.000 2.797 137 F HA 0.261 4.771 4.527 -0.028 0.000 0.302 137 F C 1.504 177.172 175.800 -0.220 0.000 1.130 137 F CA -0.564 57.266 58.000 -0.284 0.000 1.387 137 F CB -0.137 38.710 39.000 -0.254 0.000 1.107 137 F HN -0.025 nan 8.300 nan 0.000 0.577 138 R N 1.812 122.275 120.500 -0.061 0.000 2.538 138 R HA -0.107 4.217 4.340 -0.026 0.000 0.282 138 R C 0.275 176.524 176.300 -0.084 0.000 1.009 138 R CA 0.507 56.567 56.100 -0.067 0.000 1.063 138 R CB -0.038 30.218 30.300 -0.074 0.000 0.945 138 R HN 0.241 nan 8.270 nan 0.000 0.414 139 D N 1.510 121.862 120.400 -0.080 0.000 2.911 139 D HA -0.155 4.469 4.640 -0.026 0.000 0.227 139 D C -1.068 175.157 176.300 -0.125 0.000 1.164 139 D CA 1.323 55.265 54.000 -0.098 0.000 0.782 139 D CB -0.171 40.579 40.800 -0.083 0.000 1.094 139 D HN 0.428 nan 8.370 nan 0.000 0.425 140 K N 0.103 120.437 120.400 -0.109 0.000 2.221 140 K HA 0.379 4.683 4.320 -0.026 0.000 0.243 140 K C 0.026 176.592 176.600 -0.056 0.000 0.968 140 K CA -0.612 55.623 56.287 -0.086 0.000 0.846 140 K CB 0.806 33.229 32.500 -0.129 0.000 1.141 140 K HN 0.212 nan 8.250 nan 0.000 0.434 141 H N 0.813 119.978 119.070 0.159 0.000 2.800 141 H HA 0.200 4.740 4.556 -0.026 0.000 0.291 141 H C -0.320 175.072 175.328 0.106 0.000 1.076 141 H CA -0.196 55.951 56.048 0.165 0.000 1.452 141 H CB 0.420 30.319 29.762 0.229 0.000 1.461 141 H HN 0.035 nan 8.280 nan 0.000 0.488 142 V N 5.592 125.598 119.914 0.152 0.000 2.513 142 V HA 0.165 4.269 4.120 -0.026 0.000 0.299 142 V C -0.137 175.992 176.094 0.058 0.000 1.035 142 V CA -0.820 61.490 62.300 0.015 0.000 0.889 142 V CB 2.175 33.878 31.823 -0.200 0.000 0.988 142 V HN 0.415 nan 8.190 nan 0.000 0.440 143 L N 6.518 127.755 121.223 0.023 0.000 2.343 143 L HA 0.644 4.968 4.340 -0.026 0.000 0.278 143 L C -0.636 176.287 176.870 0.089 0.000 0.996 143 L CA 0.111 55.010 54.840 0.098 0.000 0.831 143 L CB 1.264 43.330 42.059 0.012 0.000 1.232 143 L HN 0.541 nan 8.230 nan 0.000 0.413 144 I N 5.585 126.242 120.570 0.146 0.000 2.353 144 I HA 0.404 4.558 4.170 -0.026 0.000 0.293 144 I C -0.563 175.666 176.117 0.187 0.000 0.992 144 I CA -0.807 60.591 61.300 0.163 0.000 1.268 144 I CB 1.644 39.789 38.000 0.242 0.000 1.387 144 I HN 0.254 nan 8.210 nan 0.000 0.478 145 V N 6.231 126.234 119.914 0.149 0.000 2.384 145 V HA 0.373 4.477 4.120 -0.026 0.000 0.287 145 V C -0.138 176.081 176.094 0.208 0.000 1.020 145 V CA -0.487 61.919 62.300 0.177 0.000 0.850 145 V CB 1.540 33.435 31.823 0.120 0.000 0.987 145 V HN 0.731 nan 8.190 nan 0.000 0.436 146 E N 2.267 122.652 120.200 0.308 0.000 2.312 146 E HA 0.325 4.659 4.350 -0.026 0.000 0.267 146 E C -0.157 176.635 176.600 0.320 0.000 0.894 146 E CA -0.589 55.964 56.400 0.254 0.000 0.773 146 E CB 2.097 31.913 29.700 0.193 0.000 1.241 146 E HN 0.808 nan 8.360 nan 0.000 0.432 147 D N 3.318 123.858 120.400 0.233 0.000 2.103 147 D HA -0.021 4.603 4.640 -0.026 0.000 0.199 147 D C 0.892 177.354 176.300 0.270 0.000 0.978 147 D CA 0.792 54.913 54.000 0.203 0.000 0.829 147 D CB 0.543 41.406 40.800 0.105 0.000 0.981 147 D HN 0.343 nan 8.370 nan 0.000 0.464 148 I N -0.635 120.068 120.570 0.222 0.000 2.842 148 I HA 0.309 4.463 4.170 -0.026 0.000 0.297 148 I C -1.930 174.223 176.117 0.060 0.000 1.380 148 I CA -1.013 60.349 61.300 0.103 0.000 1.018 148 I CB 2.423 40.407 38.000 -0.026 0.000 1.311 148 I HN -0.274 nan 8.210 nan 0.000 0.439 149 V N 6.756 126.688 119.914 0.030 0.000 2.384 149 V HA 0.359 4.463 4.120 -0.026 0.000 0.287 149 V C -0.210 175.890 176.094 0.011 0.000 1.020 149 V CA -0.168 62.156 62.300 0.040 0.000 0.850 149 V CB 1.308 33.157 31.823 0.043 0.000 0.987 149 V HN 0.818 nan 8.190 nan 0.000 0.436 150 D N 2.935 123.355 120.400 0.032 0.000 2.931 150 D HA -0.005 4.619 4.640 -0.026 0.000 0.241 150 D C 1.994 178.332 176.300 0.063 0.000 1.494 150 D CA 1.394 55.412 54.000 0.029 0.000 1.260 150 D CB 0.411 41.232 40.800 0.035 0.000 0.953 150 D HN 0.558 nan 8.370 nan 0.000 0.240 151 T N -2.518 112.096 114.554 0.100 0.000 3.023 151 T HA 0.259 4.593 4.350 -0.026 0.000 0.266 151 T C 1.566 176.343 174.700 0.127 0.000 1.093 151 T CA 1.256 63.423 62.100 0.110 0.000 1.129 151 T CB 0.092 69.039 68.868 0.131 0.000 0.899 151 T HN 0.491 nan 8.240 nan 0.000 0.491 152 G N 0.514 109.397 108.800 0.138 0.000 2.141 152 G HA2 -0.288 3.656 3.960 -0.026 0.000 0.242 152 G HA3 -0.288 3.656 3.960 -0.026 0.000 0.242 152 G C 0.311 175.310 174.900 0.165 0.000 0.982 152 G CA 0.265 45.437 45.100 0.120 0.000 0.662 152 G HN 0.514 nan 8.290 nan 0.000 0.527 153 F N 1.853 121.848 119.950 0.076 0.000 2.113 153 F HA 0.002 4.513 4.527 -0.027 0.000 0.297 153 F C 2.577 178.441 175.800 0.106 0.000 1.103 153 F CA 2.727 60.778 58.000 0.084 0.000 1.248 153 F CB -0.466 38.580 39.000 0.077 0.000 0.999 153 F HN 0.130 nan 8.300 nan 0.000 0.475 154 T N 1.605 116.213 114.554 0.090 0.000 2.684 154 T HA -0.206 4.128 4.350 -0.026 0.000 0.267 154 T C 2.166 176.870 174.700 0.007 0.000 1.036 154 T CA 1.932 64.023 62.100 -0.015 0.000 1.148 154 T CB -0.621 68.317 68.868 0.115 0.000 0.863 154 T HN 0.263 nan 8.240 nan 0.000 0.436 155 L N 0.499 121.778 121.223 0.094 0.000 2.217 155 L HA -0.058 4.267 4.340 -0.026 0.000 0.211 155 L C 2.835 179.822 176.870 0.196 0.000 1.107 155 L CA 0.941 55.899 54.840 0.197 0.000 0.783 155 L CB -0.711 41.448 42.059 0.167 0.000 0.919 155 L HN 0.314 nan 8.230 nan 0.000 0.442 156 T N -1.003 113.594 114.554 0.071 0.000 2.701 156 T HA -0.121 4.213 4.350 -0.026 0.000 0.263 156 T C 1.743 176.440 174.700 -0.005 0.000 1.040 156 T CA 1.003 63.149 62.100 0.076 0.000 1.147 156 T CB -0.039 68.850 68.868 0.034 0.000 0.865 156 T HN 0.236 nan 8.240 nan 0.000 0.426 157 E N 1.009 121.100 120.200 -0.182 0.000 2.051 157 E HA -0.061 4.273 4.350 -0.026 0.000 0.192 157 E C 1.873 178.464 176.600 -0.016 0.000 0.991 157 E CA 0.839 57.123 56.400 -0.194 0.000 0.799 157 E CB -0.623 28.785 29.700 -0.488 0.000 0.748 157 E HN 0.461 nan 8.360 nan 0.000 0.449 158 F N 1.585 121.458 119.950 -0.128 0.000 2.186 158 F HA 0.017 4.528 4.527 -0.027 0.000 0.299 158 F C 2.173 177.910 175.800 -0.106 0.000 1.090 158 F CA 1.487 59.436 58.000 -0.085 0.000 1.307 158 F CB -0.727 38.242 39.000 -0.051 0.000 1.019 158 F HN 0.022 nan 8.300 nan 0.000 0.489 159 G N 0.236 108.932 108.800 -0.174 0.000 2.440 159 G HA2 -0.254 3.690 3.960 -0.026 0.000 0.218 159 G HA3 -0.254 3.690 3.960 -0.026 0.000 0.218 159 G C 1.578 176.212 174.900 -0.443 0.000 1.154 159 G CA 0.869 45.655 45.100 -0.524 0.000 0.767 159 G HN 0.329 nan 8.290 nan 0.000 0.552 160 E N 0.720 120.795 120.200 -0.209 0.000 2.085 160 E HA -0.106 4.228 4.350 -0.026 0.000 0.194 160 E C 2.676 179.176 176.600 -0.167 0.000 0.994 160 E CA 0.706 57.015 56.400 -0.153 0.000 0.801 160 E CB -0.316 29.344 29.700 -0.068 0.000 0.743 160 E HN 0.447 nan 8.360 nan 0.000 0.453 161 R N 0.079 120.483 120.500 -0.160 0.000 2.096 161 R HA -0.088 4.236 4.340 -0.026 0.000 0.235 161 R C 2.368 178.547 176.300 -0.201 0.000 1.127 161 R CA 0.660 56.688 56.100 -0.121 0.000 0.968 161 R CB -0.295 29.997 30.300 -0.013 0.000 0.861 161 R HN 0.068 nan 8.270 nan 0.000 0.440 162 L N 1.516 122.497 121.223 -0.404 0.000 2.109 162 L HA -0.083 4.241 4.340 -0.026 0.000 0.207 162 L C 1.706 178.396 176.870 -0.301 0.000 1.086 162 L CA 1.729 56.314 54.840 -0.425 0.000 0.760 162 L CB -0.247 41.358 42.059 -0.757 0.000 0.910 162 L HN -0.042 nan 8.230 nan 0.000 0.437 163 K N -0.715 119.499 120.400 -0.311 0.000 2.103 163 K HA -0.141 4.163 4.320 -0.026 0.000 0.207 163 K C 2.041 178.558 176.600 -0.138 0.000 1.048 163 K CA 1.257 57.412 56.287 -0.220 0.000 0.930 163 K CB -0.339 32.045 32.500 -0.194 0.000 0.716 163 K HN 0.425 nan 8.250 nan 0.000 0.444 164 A N 1.146 123.893 122.820 -0.121 0.000 2.024 164 A HA -0.138 4.167 4.320 -0.026 0.000 0.220 164 A C 2.178 179.722 177.584 -0.066 0.000 1.164 164 A CA 1.839 53.829 52.037 -0.078 0.000 0.643 164 A CB -0.656 18.306 19.000 -0.063 0.000 0.806 164 A HN 0.254 nan 8.150 nan 0.000 0.451 165 V N -3.660 116.211 119.914 -0.072 0.000 3.623 165 V HA 0.493 4.597 4.120 -0.026 0.000 0.271 165 V C 1.141 177.200 176.094 -0.057 0.000 1.248 165 V CA 0.573 62.842 62.300 -0.052 0.000 1.156 165 V CB -1.080 30.724 31.823 -0.031 0.000 0.870 165 V HN 1.649 nan 8.190 nan 0.000 0.453 166 G N 0.977 109.735 108.800 -0.070 0.000 2.341 166 G HA2 -0.148 3.796 3.960 -0.026 0.000 0.278 166 G HA3 -0.148 3.796 3.960 -0.026 0.000 0.278 166 G C -1.808 173.052 174.900 -0.067 0.000 1.111 166 G CA -0.177 44.884 45.100 -0.065 0.000 0.982 166 G HN 0.628 nan 8.290 nan 0.000 0.502 167 P HA 0.207 nan 4.420 nan 0.000 0.272 167 P C 0.958 178.214 177.300 -0.073 0.000 1.230 167 P CA -0.302 62.754 63.100 -0.074 0.000 0.788 167 P CB 0.867 32.508 31.700 -0.099 0.000 0.949 168 K N 0.536 120.877 120.400 -0.097 0.000 2.103 168 K HA 0.001 4.305 4.320 -0.026 0.000 0.204 168 K C 0.331 176.917 176.600 -0.024 0.000 1.052 168 K CA 1.016 57.234 56.287 -0.115 0.000 0.945 168 K CB 0.075 32.402 32.500 -0.288 0.000 0.722 168 K HN 0.653 nan 8.250 nan 0.000 0.443 169 S N -1.015 114.711 115.700 0.044 0.000 2.570 169 S HA 0.554 5.008 4.470 -0.026 0.000 0.270 169 S C -0.904 173.779 174.600 0.138 0.000 1.149 169 S CA -1.145 57.146 58.200 0.152 0.000 0.837 169 S CB 1.664 65.066 63.200 0.336 0.000 1.124 169 S HN 0.054 nan 8.310 nan 0.000 0.465 170 M N 1.462 121.151 119.600 0.148 0.000 2.271 170 M HA 0.562 5.026 4.480 -0.026 0.000 0.285 170 M C -0.646 175.831 176.300 0.295 0.000 1.059 170 M CA -0.278 55.108 55.300 0.144 0.000 0.940 170 M CB 2.659 35.236 32.600 -0.038 0.000 1.636 170 M HN 0.783 nan 8.290 nan 0.000 0.460 171 R N 2.091 122.784 120.500 0.322 0.000 2.836 171 R HA 0.805 5.129 4.340 -0.026 0.000 0.269 171 R C -1.522 174.966 176.300 0.314 0.000 1.010 171 R CA -0.880 55.410 56.100 0.316 0.000 0.930 171 R CB 2.686 33.224 30.300 0.396 0.000 1.218 171 R HN 0.618 nan 8.270 nan 0.000 0.473 172 I N 1.128 121.833 120.570 0.226 0.000 2.436 172 I HA 0.465 4.619 4.170 -0.026 0.000 0.289 172 I C -0.573 175.729 176.117 0.308 0.000 1.010 172 I CA -0.634 60.797 61.300 0.218 0.000 1.098 172 I CB 2.127 40.167 38.000 0.066 0.000 1.266 172 I HN 0.588 nan 8.210 nan 0.000 0.434 173 A N 4.037 127.079 122.820 0.370 0.000 2.303 173 A HA 0.797 5.101 4.320 -0.026 0.000 0.320 173 A C -0.407 177.467 177.584 0.483 0.000 1.192 173 A CA -0.480 51.834 52.037 0.461 0.000 0.821 173 A CB 1.440 20.667 19.000 0.379 0.000 1.188 173 A HN 0.598 nan 8.150 nan 0.000 0.492 174 T N 2.256 117.064 114.554 0.424 0.000 2.971 174 T HA 0.378 4.712 4.350 -0.026 0.000 0.304 174 T C 0.604 175.308 174.700 0.007 0.000 1.038 174 T CA -0.419 61.856 62.100 0.292 0.000 1.007 174 T CB 0.832 69.802 68.868 0.170 0.000 1.055 174 T HN 0.611 nan 8.240 nan 0.000 0.451 175 L N 5.993 126.957 121.223 -0.432 0.000 2.046 175 L HA 0.344 4.668 4.340 -0.026 0.000 0.208 175 L C 0.299 177.140 176.870 -0.048 0.000 1.077 175 L CA 1.883 56.370 54.840 -0.587 0.000 0.747 175 L CB 0.042 41.707 42.059 -0.657 0.000 0.896 175 L HN 0.554 nan 8.230 nan 0.000 0.432 176 V N -0.078 119.851 119.914 0.026 0.000 2.876 176 V HA 0.370 4.474 4.120 -0.026 0.000 0.312 176 V C -0.820 175.277 176.094 0.006 0.000 1.085 176 V CA -0.820 61.511 62.300 0.051 0.000 0.945 176 V CB 1.936 33.731 31.823 -0.046 0.000 1.017 176 V HN 0.368 nan 8.190 nan 0.000 0.428 177 E N 2.993 123.194 120.200 0.002 0.000 2.199 177 E HA 0.582 4.917 4.350 -0.026 0.000 0.265 177 E C -1.236 175.341 176.600 -0.039 0.000 0.882 177 E CA -1.007 55.386 56.400 -0.012 0.000 0.759 177 E CB 2.253 31.957 29.700 0.007 0.000 1.148 177 E HN 0.498 nan 8.360 nan 0.000 0.412 178 K N 2.629 122.998 120.400 -0.052 0.000 2.185 178 K HA 0.283 4.588 4.320 -0.026 0.000 0.271 178 K C -0.129 176.455 176.600 -0.027 0.000 1.013 178 K CA -0.639 55.611 56.287 -0.061 0.000 0.943 178 K CB 1.130 33.590 32.500 -0.067 0.000 0.998 178 K HN 0.394 nan 8.250 nan 0.000 0.468 179 R N 2.028 122.511 120.500 -0.028 0.000 2.408 179 R HA 0.093 4.417 4.340 -0.026 0.000 0.308 179 R C -0.526 175.781 176.300 0.011 0.000 1.210 179 R CA -0.149 55.954 56.100 0.004 0.000 1.115 179 R CB 0.163 30.471 30.300 0.013 0.000 1.127 179 R HN 0.603 nan 8.270 nan 0.000 0.523 180 T N -1.364 113.201 114.554 0.018 0.000 2.881 180 T HA 0.368 4.702 4.350 -0.026 0.000 0.291 180 T C 0.391 175.108 174.700 0.029 0.000 0.990 180 T CA -0.438 61.676 62.100 0.025 0.000 0.976 180 T CB 1.458 70.344 68.868 0.029 0.000 0.970 180 T HN 0.609 nan 8.240 nan 0.000 0.438 185 S N -0.265 115.450 115.700 0.026 0.000 2.724 185 S HA 0.015 4.469 4.470 -0.026 0.000 0.777 185 S C -0.653 173.950 174.600 0.005 0.000 0.799 185 S CA -0.409 57.805 58.200 0.023 0.000 1.545 185 S CB -0.661 62.553 63.200 0.025 0.000 1.121 185 S HN 1.802 nan 8.310 nan 0.000 0.241 186 L N 4.043 125.269 121.223 0.004 0.000 2.453 186 L HA 0.485 4.809 4.340 -0.026 0.000 0.272 186 L C -0.139 176.707 176.870 -0.041 0.000 1.182 186 L CA 0.387 55.207 54.840 -0.034 0.000 0.858 186 L CB 0.211 42.250 42.059 -0.034 0.000 1.120 186 L HN 0.576 nan 8.230 nan 0.000 0.474 187 K N 3.825 124.180 120.400 -0.075 0.000 2.375 187 K HA 0.527 4.831 4.320 -0.026 0.000 0.249 187 K C -0.274 176.267 176.600 -0.098 0.000 0.942 187 K CA -0.766 55.482 56.287 -0.064 0.000 0.806 187 K CB 1.909 34.375 32.500 -0.056 0.000 1.227 187 K HN 0.766 nan 8.250 nan 0.000 0.430 188 G N 0.305 109.072 108.800 -0.056 0.000 2.547 188 G HA2 0.069 4.014 3.960 -0.026 0.000 0.291 188 G HA3 0.069 4.014 3.960 -0.026 0.000 0.291 188 G C -0.003 174.836 174.900 -0.103 0.000 1.211 188 G CA -0.347 44.722 45.100 -0.052 0.000 0.950 188 G HN 0.623 nan 8.290 nan 0.000 0.504 189 D N -0.685 119.622 120.400 -0.154 0.000 2.216 189 D HA 0.008 4.632 4.640 -0.026 0.000 0.208 189 D C -0.077 175.878 176.300 -0.575 0.000 0.960 189 D CA 1.086 54.841 54.000 -0.409 0.000 0.861 189 D CB 0.370 40.841 40.800 -0.549 0.000 0.985 189 D HN 0.254 nan 8.370 nan 0.000 0.493 190 F N 1.479 121.475 119.950 0.077 0.000 2.434 190 F HA 0.329 4.843 4.527 -0.023 0.000 0.367 190 F C -0.354 175.508 175.800 0.103 0.000 1.093 190 F CA -0.812 57.243 58.000 0.091 0.000 1.085 190 F CB 1.740 40.818 39.000 0.130 0.000 1.322 190 F HN -0.402 nan 8.300 nan 0.000 0.452 191 V N 2.343 122.351 119.914 0.157 0.000 2.487 191 V HA 0.448 4.553 4.120 -0.026 0.000 0.298 191 V C 0.755 176.830 176.094 -0.032 0.000 1.028 191 V CA -0.510 61.834 62.300 0.074 0.000 0.860 191 V CB 1.465 33.306 31.823 0.029 0.000 0.991 191 V HN 0.863 nan 8.190 nan 0.000 0.427 192 G N 3.672 112.402 108.800 -0.117 0.000 2.424 192 G HA2 0.043 3.987 3.960 -0.026 0.000 0.214 192 G HA3 0.043 3.987 3.960 -0.026 0.000 0.214 192 G C 0.073 174.566 174.900 -0.679 0.000 1.202 192 G CA 0.832 45.660 45.100 -0.455 0.000 0.793 192 G HN 0.460 nan 8.290 nan 0.000 0.534 193 F N -0.690 119.238 119.950 -0.037 0.000 2.578 193 F HA 0.581 5.090 4.527 -0.030 0.000 0.311 193 F C -0.006 175.750 175.800 -0.072 0.000 1.094 193 F CA -1.037 56.934 58.000 -0.048 0.000 0.923 193 F CB 2.452 41.412 39.000 -0.067 0.000 1.230 193 F HN -0.022 nan 8.300 nan 0.000 0.450 194 S N 4.401 120.151 115.700 0.084 0.000 2.429 194 S HA 0.789 5.243 4.470 -0.026 0.000 0.302 194 S C -0.606 173.898 174.600 -0.160 0.000 1.115 194 S CA -0.471 57.709 58.200 -0.034 0.000 1.095 194 S CB -0.074 63.112 63.200 -0.024 0.000 0.987 194 S HN 0.591 nan 8.310 nan 0.000 0.474 195 I N 1.905 122.389 120.570 -0.143 0.000 3.170 195 I HA 0.688 4.842 4.170 -0.026 0.000 0.312 195 I C -0.040 175.979 176.117 -0.163 0.000 1.085 195 I CA -1.325 59.863 61.300 -0.186 0.000 0.999 195 I CB 1.633 39.534 38.000 -0.166 0.000 1.233 195 I HN 0.635 nan 8.210 nan 0.000 0.467 196 E N 0.806 120.921 120.200 -0.142 0.000 2.392 196 E HA 0.059 4.393 4.350 -0.026 0.000 0.256 196 E C -0.856 175.700 176.600 -0.073 0.000 1.145 196 E CA -0.561 55.788 56.400 -0.085 0.000 0.929 196 E CB 0.558 30.226 29.700 -0.053 0.000 0.998 196 E HN 0.609 nan 8.360 nan 0.000 0.442 197 D N 1.698 122.075 120.400 -0.039 0.000 2.489 197 D HA 0.102 4.726 4.640 -0.026 0.000 0.237 197 D C -0.862 175.431 176.300 -0.012 0.000 1.212 197 D CA -0.206 53.781 54.000 -0.023 0.000 1.058 197 D CB -0.270 40.532 40.800 0.005 0.000 1.098 197 D HN 0.427 nan 8.370 nan 0.000 0.509 198 V N 0.463 120.355 119.914 -0.037 0.000 3.130 198 V HA 0.555 4.659 4.120 -0.026 0.000 0.310 198 V C -0.547 175.550 176.094 0.004 0.000 1.158 198 V CA -1.341 60.953 62.300 -0.011 0.000 1.029 198 V CB 1.943 33.735 31.823 -0.051 0.000 1.057 198 V HN 0.359 nan 8.190 nan 0.000 0.436 199 W N 4.438 125.666 121.300 -0.120 0.000 2.322 199 W HA 0.702 5.347 4.660 -0.025 0.000 0.307 199 W C -0.581 175.842 176.519 -0.159 0.000 1.220 199 W CA -0.510 56.765 57.345 -0.117 0.000 1.210 199 W CB 1.434 30.829 29.460 -0.108 0.000 1.223 199 W HN 0.876 nan 8.180 nan 0.000 0.511 200 I N 5.102 125.372 120.570 -0.500 0.000 2.648 200 I HA 0.740 4.894 4.170 -0.026 0.000 0.304 200 I C -0.536 175.450 176.117 -0.218 0.000 1.009 200 I CA -0.956 60.133 61.300 -0.352 0.000 1.114 200 I CB 1.607 39.306 38.000 -0.502 0.000 1.293 200 I HN 0.144 nan 8.210 nan 0.000 0.449 201 V N 1.097 120.989 119.914 -0.036 0.000 3.130 201 V HA 1.073 5.177 4.120 -0.026 0.000 0.310 201 V C 0.037 176.260 176.094 0.215 0.000 1.158 201 V CA -0.058 62.328 62.300 0.143 0.000 1.029 201 V CB 0.809 32.639 31.823 0.012 0.000 1.057 201 V HN 1.749 nan 8.190 nan 0.000 0.436 202 G N -0.138 108.862 108.800 0.334 0.000 2.663 202 G HA2 0.159 4.103 3.960 -0.026 0.000 0.686 202 G HA3 0.159 4.103 3.960 -0.026 0.000 0.686 202 G C 0.009 175.017 174.900 0.179 0.000 1.246 202 G CA -0.071 45.224 45.100 0.325 0.000 0.795 202 G HN 2.328 nan 8.290 nan 0.000 0.627 203 C N -0.570 118.745 119.300 0.024 0.000 4.235 203 C HA -0.186 4.258 4.460 -0.026 0.000 0.301 203 C C 2.286 177.176 174.990 -0.167 0.000 1.409 203 C CA 0.776 59.748 59.018 -0.077 0.000 2.024 203 C CB -2.545 25.153 27.740 -0.069 0.000 1.286 203 C HN 2.429 nan 8.230 nan 0.000 0.746 204 C N -4.941 114.308 119.300 -0.084 0.000 5.766 204 C HA -0.215 4.229 4.460 -0.026 0.000 0.260 204 C C 0.648 175.573 174.990 -0.108 0.000 1.803 204 C CA 1.030 59.981 59.018 -0.111 0.000 1.580 204 C CB -2.230 25.405 27.740 -0.175 0.000 2.585 204 C HN 0.793 nan 8.230 nan 0.000 0.541 205 Y N 3.443 123.781 120.300 0.064 0.000 2.425 205 Y HA 0.427 4.964 4.550 -0.023 0.000 0.331 205 Y C 0.844 176.840 175.900 0.160 0.000 1.157 205 Y CA 0.840 58.973 58.100 0.055 0.000 1.372 205 Y CB 0.441 38.879 38.460 -0.038 0.000 1.253 205 Y HN 0.479 nan 8.280 nan 0.000 0.536 206 D N 1.853 122.477 120.400 0.373 0.000 2.525 206 D HA 0.311 4.935 4.640 -0.026 0.000 0.249 206 D C -1.673 175.027 176.300 0.667 0.000 1.072 206 D CA -0.725 53.524 54.000 0.414 0.000 1.067 206 D CB 2.061 43.012 40.800 0.251 0.000 1.282 206 D HN 0.370 nan 8.370 nan 0.000 0.587 207 F N 0.721 120.924 119.950 0.422 0.000 2.771 207 F HA 0.280 4.791 4.527 -0.028 0.000 0.365 207 F C -0.524 175.361 175.800 0.141 0.000 1.169 207 F CA -0.809 57.401 58.000 0.348 0.000 1.093 207 F CB -0.063 39.145 39.000 0.346 0.000 1.363 207 F HN 0.318 nan 8.300 nan 0.000 0.496 208 N N 4.896 123.394 118.700 -0.337 0.000 2.714 208 N HA -0.213 4.512 4.740 -0.026 0.000 0.253 208 N C 0.130 175.548 175.510 -0.153 0.000 1.024 208 N CA 1.405 54.266 53.050 -0.315 0.000 0.726 208 N CB -0.623 37.556 38.487 -0.514 0.000 0.908 208 N HN 0.808 nan 8.380 nan 0.000 0.542 209 E N -4.396 115.771 120.200 -0.055 0.000 3.799 209 E HA -0.279 4.055 4.350 -0.026 0.000 0.320 209 E C 0.356 176.888 176.600 -0.112 0.000 0.760 209 E CA 1.370 57.742 56.400 -0.047 0.000 1.153 209 E CB -1.128 28.536 29.700 -0.061 0.000 1.589 209 E HN 0.639 nan 8.360 nan 0.000 0.448 210 M N -0.824 118.643 119.600 -0.221 0.000 2.359 210 M HA 0.448 4.912 4.480 -0.026 0.000 0.322 210 M C 0.316 176.435 176.300 -0.302 0.000 1.166 210 M CA -0.209 54.760 55.300 -0.552 0.000 1.067 210 M CB 0.264 32.064 32.600 -1.333 0.000 1.523 210 M HN 0.068 nan 8.290 nan 0.000 0.467 211 F N -0.570 119.322 119.950 -0.096 0.000 2.656 211 F HA -0.332 4.177 4.527 -0.029 0.000 0.381 211 F C 1.324 177.196 175.800 0.120 0.000 0.603 211 F CA 1.193 59.208 58.000 0.025 0.000 1.335 211 F CB -1.610 37.417 39.000 0.045 0.000 1.836 211 F HN 0.737 nan 8.300 nan 0.000 0.290 212 R N 1.070 121.687 120.500 0.196 0.000 2.105 212 R HA -0.179 4.145 4.340 -0.026 0.000 0.239 212 R C 1.803 178.191 176.300 0.146 0.000 1.135 212 R CA 1.879 58.069 56.100 0.151 0.000 0.967 212 R CB -0.548 29.797 30.300 0.076 0.000 0.861 212 R HN 0.662 nan 8.270 nan 0.000 0.442 213 D N -0.168 120.335 120.400 0.172 0.000 2.355 213 D HA -0.109 4.515 4.640 -0.026 0.000 0.218 213 D C 0.506 176.947 176.300 0.236 0.000 1.004 213 D CA -0.068 54.033 54.000 0.168 0.000 0.880 213 D CB -0.183 40.715 40.800 0.165 0.000 0.911 213 D HN -0.015 nan 8.370 nan 0.000 0.528 214 F N 2.604 122.628 119.950 0.123 0.000 2.553 214 F HA 0.047 4.562 4.527 -0.021 0.000 0.356 214 F C 1.010 176.792 175.800 -0.030 0.000 1.142 214 F CA -0.423 57.620 58.000 0.072 0.000 1.322 214 F CB 0.876 39.946 39.000 0.117 0.000 1.126 214 F HN -0.278 nan 8.300 nan 0.000 0.599 215 D N 2.304 122.224 120.400 -0.800 0.000 2.349 215 D HA -0.012 4.612 4.640 -0.026 0.000 0.215 215 D C 0.163 175.717 176.300 -1.242 0.000 1.016 215 D CA 0.777 54.263 54.000 -0.857 0.000 0.870 215 D CB -0.004 40.280 40.800 -0.859 0.000 0.917 215 D HN 0.420 nan 8.370 nan 0.000 0.524 216 H N -0.903 117.526 119.070 -1.067 0.000 2.834 216 H HA 0.371 4.913 4.556 -0.022 0.000 0.369 216 H C -0.443 174.673 175.328 -0.355 0.000 1.174 216 H CA -0.735 54.907 56.048 -0.677 0.000 1.165 216 H CB 1.847 31.128 29.762 -0.803 0.000 1.820 216 H HN -0.335 nan 8.280 nan 0.000 0.558 217 V N 1.541 121.408 119.914 -0.079 0.000 2.348 217 V HA 0.470 4.574 4.120 -0.026 0.000 0.270 217 V C 0.371 176.455 176.094 -0.017 0.000 1.037 217 V CA -0.393 61.901 62.300 -0.010 0.000 0.872 217 V CB 0.461 32.251 31.823 -0.054 0.000 1.002 217 V HN 0.834 nan 8.190 nan 0.000 0.464 218 A N 5.032 127.876 122.820 0.039 0.000 2.350 218 A HA 0.870 5.175 4.320 -0.026 0.000 0.318 218 A C -0.520 177.002 177.584 -0.103 0.000 1.132 218 A CA -0.627 51.403 52.037 -0.011 0.000 0.811 218 A CB 1.634 20.660 19.000 0.043 0.000 1.313 218 A HN 0.522 nan 8.150 nan 0.000 0.454 219 V N 1.327 121.158 119.914 -0.138 0.000 2.649 219 V HA 0.166 4.270 4.120 -0.026 0.000 0.292 219 V C 0.190 176.181 176.094 -0.171 0.000 1.055 219 V CA -0.328 61.878 62.300 -0.158 0.000 1.023 219 V CB 1.217 32.924 31.823 -0.194 0.000 0.992 219 V HN 0.760 nan 8.190 nan 0.000 0.480 220 L N 6.213 127.356 121.223 -0.133 0.000 2.530 220 L HA 0.206 4.530 4.340 -0.026 0.000 0.273 220 L C 0.826 177.583 176.870 -0.188 0.000 1.141 220 L CA 0.742 55.471 54.840 -0.184 0.000 0.905 220 L CB 0.311 42.278 42.059 -0.154 0.000 1.202 220 L HN 0.897 nan 8.230 nan 0.000 0.473 221 S N 2.374 117.970 115.700 -0.175 0.000 2.655 221 S HA 0.252 4.706 4.470 -0.026 0.000 0.265 221 S C 0.783 175.329 174.600 -0.089 0.000 1.240 221 S CA -0.466 57.664 58.200 -0.116 0.000 0.986 221 S CB 0.699 63.861 63.200 -0.064 0.000 0.985 221 S HN 0.668 nan 8.310 nan 0.000 0.562 222 D N 1.220 121.584 120.400 -0.060 0.000 2.084 222 D HA -0.057 4.567 4.640 -0.026 0.000 0.194 222 D C 2.310 178.615 176.300 0.009 0.000 0.990 222 D CA 1.821 55.797 54.000 -0.040 0.000 0.826 222 D CB -1.064 39.718 40.800 -0.031 0.000 0.971 222 D HN 0.687 nan 8.370 nan 0.000 0.453 223 A N 1.338 124.192 122.820 0.057 0.000 1.917 223 A HA -0.185 4.119 4.320 -0.026 0.000 0.219 223 A C 2.344 180.079 177.584 0.252 0.000 1.182 223 A CA 2.795 54.923 52.037 0.151 0.000 0.633 223 A CB -0.846 18.261 19.000 0.178 0.000 0.819 223 A HN 0.267 nan 8.150 nan 0.000 0.448 224 A N -0.577 122.402 122.820 0.264 0.000 1.858 224 A HA -0.180 4.125 4.320 -0.026 0.000 0.216 224 A C 2.276 180.000 177.584 0.234 0.000 1.190 224 A CA 1.858 54.078 52.037 0.306 0.000 0.617 224 A CB -0.562 18.502 19.000 0.108 0.000 0.827 224 A HN 0.569 nan 8.150 nan 0.000 0.443 225 R N -0.118 120.369 120.500 -0.023 0.000 2.083 225 R HA -0.178 4.146 4.340 -0.026 0.000 0.237 225 R C 2.147 178.515 176.300 0.113 0.000 1.137 225 R CA 2.054 58.090 56.100 -0.107 0.000 0.951 225 R CB -0.254 29.905 30.300 -0.236 0.000 0.851 225 R HN 0.531 nan 8.270 nan 0.000 0.434 226 K N 0.062 120.489 120.400 0.046 0.000 2.057 226 K HA -0.168 4.136 4.320 -0.026 0.000 0.206 226 K C 2.113 178.698 176.600 -0.024 0.000 1.050 226 K CA 1.501 57.803 56.287 0.024 0.000 0.935 226 K CB -0.088 32.418 32.500 0.009 0.000 0.715 226 K HN -0.044 nan 8.250 nan 0.000 0.439 227 K N 0.701 121.037 120.400 -0.106 0.000 2.026 227 K HA -0.082 4.222 4.320 -0.026 0.000 0.208 227 K C 1.275 177.533 176.600 -0.569 0.000 1.048 227 K CA 1.594 57.627 56.287 -0.423 0.000 0.929 227 K CB -0.105 31.928 32.500 -0.778 0.000 0.713 227 K HN 0.082 nan 8.250 nan 0.000 0.439 228 F N 0.847 120.851 119.950 0.090 0.000 2.727 228 F HA 0.283 4.796 4.527 -0.024 0.000 0.302 228 F C 0.247 176.085 175.800 0.064 0.000 1.097 228 F CA -0.532 57.514 58.000 0.077 0.000 1.330 228 F CB 0.069 39.139 39.000 0.117 0.000 1.084 228 F HN -0.070 nan 8.300 nan 0.000 0.578 229 E N 2.172 122.546 120.200 0.290 0.000 2.568 229 E HA 0.148 4.482 4.350 -0.026 0.000 0.262 229 E C 0.670 177.255 176.600 -0.025 0.000 0.961 229 E CA 0.141 56.618 56.400 0.129 0.000 0.945 229 E CB 0.494 30.269 29.700 0.126 0.000 0.924 229 E HN 0.307 nan 8.360 nan 0.000 0.467 230 K N 0.000 120.337 120.400 -0.105 0.000 2.780 230 K HA 0.000 4.304 4.320 -0.026 0.000 0.191 230 K CA 0.000 56.235 56.287 -0.087 0.000 0.838 230 K CB 0.000 32.431 32.500 -0.114 0.000 1.064 230 K HN 0.000 nan 8.250 nan 0.000 0.543