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 1ad0_1_A DATA FIRST_RESID 1 DATA SEQUENCE QTVLTQSPSS LSVSVGDRVT ITcRASSXSV TYIHWYQQKP GLAPKSLIYA DATA SEQUENCE TSNLASGVPS RFSGSGSGTD YTFTISSLQP EDIATYYcQH WSSKPPTFGQ DATA SEQUENCE GTKVEKRTVA APSVFIFPPS DEQLKSGTAS VVcLLNNFYP REAKVQWKVD DATA SEQUENCE NALQSGNSQE SVTEQDSKDS TYSLSSTLTL SKADYEKHKV YAcEVTHQGL DATA SEQUENCE SSPVTKSFNR GEC 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 176.020 176.000 0.033 0.000 1.003 1 Q CA 0.000 55.830 55.803 0.045 0.000 1.022 1 Q CB 0.000 28.758 28.738 0.033 0.000 1.108 2 T N 1.883 116.455 114.554 0.030 0.000 2.752 2 T HA 0.400 4.748 4.350 -0.002 0.000 0.295 2 T C 0.092 174.779 174.700 -0.021 0.000 0.923 2 T CA -0.368 61.680 62.100 -0.085 0.000 1.112 2 T CB 0.329 68.954 68.868 -0.405 0.000 0.884 2 T HN 0.370 nan 8.240 nan 0.000 0.525 3 V N 6.007 125.912 119.914 -0.016 0.000 2.432 3 V HA 0.330 4.449 4.120 -0.002 0.000 0.275 3 V C 0.273 176.373 176.094 0.011 0.000 1.043 3 V CA -0.719 61.593 62.300 0.019 0.000 0.925 3 V CB 0.750 32.586 31.823 0.023 0.000 0.985 3 V HN 0.711 nan 8.190 nan 0.000 0.466 4 L N 4.488 125.734 121.223 0.039 0.000 2.295 4 L HA 0.576 4.914 4.340 -0.002 0.000 0.285 4 L C 0.134 177.040 176.870 0.060 0.000 1.035 4 L CA -0.162 54.699 54.840 0.034 0.000 0.806 4 L CB 1.632 43.706 42.059 0.025 0.000 1.214 4 L HN 0.558 nan 8.230 nan 0.000 0.426 5 T N 2.515 117.108 114.554 0.066 0.000 2.815 5 T HA 0.328 4.677 4.350 -0.002 0.000 0.289 5 T C -0.318 174.446 174.700 0.106 0.000 1.000 5 T CA -0.607 61.542 62.100 0.081 0.000 0.958 5 T CB 1.314 70.223 68.868 0.068 0.000 0.944 5 T HN 0.487 nan 8.240 nan 0.000 0.442 6 Q N 1.803 121.676 119.800 0.121 0.000 2.260 6 Q HA 0.674 5.012 4.340 -0.002 0.000 0.242 6 Q C -0.198 175.884 176.000 0.136 0.000 0.932 6 Q CA -0.761 55.138 55.803 0.160 0.000 0.891 6 Q CB 1.341 30.188 28.738 0.180 0.000 1.222 6 Q HN 0.765 nan 8.270 nan 0.000 0.453 7 S N 0.600 116.393 115.700 0.153 0.000 2.566 7 S HA 0.577 5.045 4.470 -0.002 0.000 0.273 7 S C -2.845 171.827 174.600 0.120 0.000 1.157 7 S CA -1.288 56.982 58.200 0.117 0.000 0.938 7 S CB 2.061 65.320 63.200 0.097 0.000 1.087 7 S HN 0.353 nan 8.310 nan 0.000 0.474 8 P HA 0.344 nan 4.420 nan 0.000 0.282 8 P C 0.627 177.979 177.300 0.087 0.000 1.287 8 P CA -0.609 62.540 63.100 0.081 0.000 0.792 8 P CB 0.838 32.578 31.700 0.067 0.000 1.163 9 S N -2.242 113.501 115.700 0.072 0.000 2.524 9 S HA 0.191 4.660 4.470 -0.002 0.000 0.216 9 S C 0.632 175.269 174.600 0.062 0.000 0.987 9 S CA 0.001 58.239 58.200 0.064 0.000 0.909 9 S CB -0.269 62.963 63.200 0.054 0.000 0.781 9 S HN 0.406 nan 8.310 nan 0.000 0.521 10 S N 0.168 115.908 115.700 0.067 0.000 2.537 10 S HA 0.733 5.201 4.470 -0.002 0.000 0.270 10 S C -1.388 173.258 174.600 0.077 0.000 1.142 10 S CA -0.776 57.467 58.200 0.072 0.000 0.870 10 S CB 1.771 65.008 63.200 0.061 0.000 1.112 10 S HN 0.347 nan 8.310 nan 0.000 0.466 11 L N 1.622 122.899 121.223 0.090 0.000 2.482 11 L HA 0.674 5.013 4.340 -0.002 0.000 0.263 11 L C -0.803 176.126 176.870 0.098 0.000 0.957 11 L CA -0.422 54.469 54.840 0.086 0.000 0.836 11 L CB 2.347 44.457 42.059 0.084 0.000 1.324 11 L HN 0.627 nan 8.230 nan 0.000 0.406 12 S N 2.219 117.973 115.700 0.090 0.000 2.774 12 S HA 0.782 5.251 4.470 -0.002 0.000 0.297 12 S C -1.158 173.491 174.600 0.081 0.000 1.143 12 S CA -0.396 57.870 58.200 0.110 0.000 1.090 12 S CB 0.994 64.274 63.200 0.132 0.000 1.019 12 S HN 0.286 nan 8.310 nan 0.000 0.482 13 V N 3.767 123.720 119.914 0.064 0.000 2.823 13 V HA 0.550 4.668 4.120 -0.002 0.000 0.312 13 V C 0.278 176.380 176.094 0.013 0.000 1.072 13 V CA -0.862 61.457 62.300 0.031 0.000 0.937 13 V CB 2.305 34.134 31.823 0.010 0.000 1.013 13 V HN 0.852 nan 8.190 nan 0.000 0.430 14 S N 1.742 117.442 115.700 -0.001 0.000 2.579 14 S HA 0.281 4.750 4.470 -0.002 0.000 0.275 14 S C 0.100 174.678 174.600 -0.037 0.000 1.345 14 S CA -0.435 57.752 58.200 -0.021 0.000 1.031 14 S CB 1.151 64.340 63.200 -0.018 0.000 0.892 14 S HN 0.498 nan 8.310 nan 0.000 0.529 15 V N 2.423 122.307 119.914 -0.049 0.000 2.694 15 V HA 0.341 4.460 4.120 -0.002 0.000 0.306 15 V C 1.532 177.593 176.094 -0.055 0.000 1.054 15 V CA 1.565 63.832 62.300 -0.054 0.000 1.161 15 V CB 0.015 31.804 31.823 -0.057 0.000 0.916 15 V HN 1.271 nan 8.190 nan 0.000 0.490 16 G N 3.549 112.309 108.800 -0.067 0.000 2.199 16 G HA2 -0.193 3.765 3.960 -0.002 0.000 0.254 16 G HA3 -0.193 3.765 3.960 -0.002 0.000 0.254 16 G C -0.022 174.831 174.900 -0.077 0.000 0.982 16 G CA 0.193 45.249 45.100 -0.072 0.000 0.632 16 G HN 0.675 nan 8.290 nan 0.000 0.529 17 D N -0.448 119.909 120.400 -0.071 0.000 2.432 17 D HA 0.548 5.186 4.640 -0.002 0.000 0.258 17 D C 0.764 177.007 176.300 -0.096 0.000 1.146 17 D CA -0.504 53.453 54.000 -0.070 0.000 1.015 17 D CB 0.613 41.384 40.800 -0.048 0.000 1.107 17 D HN 0.364 nan 8.370 nan 0.000 0.529 18 R N 0.267 120.711 120.500 -0.094 0.000 2.297 18 R HA 0.474 4.812 4.340 -0.002 0.000 0.308 18 R C -1.377 174.857 176.300 -0.111 0.000 1.029 18 R CA -0.485 55.541 56.100 -0.123 0.000 0.929 18 R CB 0.590 30.821 30.300 -0.115 0.000 1.046 18 R HN 0.121 nan 8.270 nan 0.000 0.461 19 V N 3.980 123.803 119.914 -0.152 0.000 2.417 19 V HA 0.346 4.465 4.120 -0.002 0.000 0.291 19 V C -0.514 175.481 176.094 -0.164 0.000 1.024 19 V CA -0.473 61.753 62.300 -0.123 0.000 0.861 19 V CB 2.020 33.774 31.823 -0.115 0.000 0.985 19 V HN 0.854 nan 8.190 nan 0.000 0.436 20 T N 6.626 121.123 114.554 -0.094 0.000 2.864 20 T HA 0.610 4.959 4.350 -0.002 0.000 0.299 20 T C -0.381 174.315 174.700 -0.008 0.000 1.011 20 T CA -0.123 61.925 62.100 -0.087 0.000 0.975 20 T CB 0.693 69.523 68.868 -0.063 0.000 0.962 20 T HN 0.357 nan 8.240 nan 0.000 0.448 21 I N 2.495 123.077 120.570 0.019 0.000 2.412 21 I HA 0.408 4.576 4.170 -0.002 0.000 0.296 21 I C 0.466 176.702 176.117 0.197 0.000 0.987 21 I CA -0.618 60.751 61.300 0.115 0.000 1.180 21 I CB 1.868 39.953 38.000 0.141 0.000 1.340 21 I HN 0.425 nan 8.210 nan 0.000 0.455 22 T N 4.437 119.147 114.554 0.259 0.000 2.859 22 T HA 0.323 4.672 4.350 -0.002 0.000 0.281 22 T C -1.016 173.926 174.700 0.403 0.000 1.005 22 T CA -0.360 61.928 62.100 0.312 0.000 1.025 22 T CB 1.369 70.350 68.868 0.188 0.000 0.977 22 T HN 0.649 nan 8.240 nan 0.000 0.458 23 c N 4.786 123.642 118.600 0.428 0.000 2.383 23 c HA 0.579 5.148 4.570 -0.002 0.000 0.330 23 c C -0.466 173.766 174.090 0.235 0.000 1.168 23 c CA -0.762 55.736 56.329 0.282 0.000 1.374 23 c CB -0.495 42.082 42.510 0.112 0.000 2.014 23 c HN 0.888 nan 8.230 nan 0.000 0.439 24 R N 4.148 124.742 120.500 0.157 0.000 2.295 24 R HA 0.663 5.001 4.340 -0.002 0.000 0.324 24 R C -0.092 176.256 176.300 0.080 0.000 0.968 24 R CA -0.158 56.020 56.100 0.130 0.000 0.837 24 R CB 1.754 32.113 30.300 0.098 0.000 1.133 24 R HN 0.816 nan 8.270 nan 0.000 0.450 25 A N 1.419 124.285 122.820 0.075 0.000 2.327 25 A HA 0.200 4.519 4.320 -0.002 0.000 0.283 25 A C 1.185 178.767 177.584 -0.003 0.000 1.127 25 A CA -0.518 51.519 52.037 0.000 0.000 0.810 25 A CB 0.823 19.802 19.000 -0.036 0.000 1.066 25 A HN 0.882 nan 8.150 nan 0.000 0.492 26 S N 1.260 116.943 115.700 -0.027 0.000 2.447 26 S HA 0.058 4.526 4.470 -0.002 0.000 0.233 26 S C 0.819 175.406 174.600 -0.022 0.000 1.006 26 S CA 1.165 59.356 58.200 -0.015 0.000 0.957 26 S CB -0.263 62.928 63.200 -0.015 0.000 0.773 26 S HN 0.675 nan 8.310 nan 0.000 0.507 30 V N 2.205 122.138 119.914 0.033 0.000 3.001 30 V HA 0.714 4.833 4.120 -0.002 0.000 0.314 30 V C 1.156 177.266 176.094 0.027 0.000 1.099 30 V CA -0.342 61.959 62.300 0.003 0.000 0.989 30 V CB 0.975 32.757 31.823 -0.068 0.000 1.040 30 V HN 0.807 nan 8.190 nan 0.000 0.434 31 T N 0.855 115.384 114.554 -0.043 0.000 2.732 31 T HA 0.124 4.472 4.350 -0.002 0.000 0.261 31 T C -0.042 174.464 174.700 -0.323 0.000 1.040 31 T CA 2.095 64.053 62.100 -0.237 0.000 1.145 31 T CB -0.303 68.357 68.868 -0.347 0.000 0.866 31 T HN 0.680 nan 8.240 nan 0.000 0.427 32 Y N -0.955 119.340 120.300 -0.008 0.000 2.605 32 Y HA 0.633 5.182 4.550 -0.003 0.000 0.343 32 Y C -0.425 175.150 175.900 -0.541 0.000 1.036 32 Y CA -1.828 56.168 58.100 -0.173 0.000 1.065 32 Y CB 1.325 39.697 38.460 -0.147 0.000 1.288 32 Y HN -0.101 nan 8.280 nan 0.000 0.481 33 I N 1.665 121.896 120.570 -0.566 0.000 2.498 33 I HA 0.297 4.465 4.170 -0.002 0.000 0.290 33 I C -1.004 174.688 176.117 -0.707 0.000 1.032 33 I CA -1.016 59.807 61.300 -0.795 0.000 1.073 33 I CB 1.618 38.973 38.000 -1.075 0.000 1.251 33 I HN 0.750 nan 8.210 nan 0.000 0.426 34 H N 4.466 123.378 119.070 -0.263 0.000 2.492 34 H HA 0.463 5.018 4.556 -0.002 0.000 0.345 34 H C -1.388 173.750 175.328 -0.318 0.000 1.136 34 H CA -0.359 55.587 56.048 -0.170 0.000 1.202 34 H CB 1.389 31.117 29.762 -0.056 0.000 1.524 34 H HN 0.419 nan 8.280 nan 0.000 0.506 35 W N 2.406 123.650 121.300 -0.092 0.000 2.587 35 W HA 0.444 5.102 4.660 -0.002 0.000 0.324 35 W C -1.158 175.170 176.519 -0.318 0.000 1.040 35 W CA -0.655 56.625 57.345 -0.110 0.000 1.222 35 W CB 0.914 30.292 29.460 -0.137 0.000 1.381 35 W HN 0.487 nan 8.180 nan 0.000 0.483 36 Y N 1.132 121.649 120.300 0.363 0.000 2.485 36 Y HA 0.386 4.934 4.550 -0.002 0.000 0.345 36 Y C 0.001 176.031 175.900 0.218 0.000 0.998 36 Y CA -1.452 56.803 58.100 0.258 0.000 1.059 36 Y CB 1.960 40.560 38.460 0.233 0.000 1.234 36 Y HN 0.319 nan 8.280 nan 0.000 0.461 37 Q N 2.623 122.558 119.800 0.225 0.000 2.322 37 Q HA 0.334 4.672 4.340 -0.002 0.000 0.265 37 Q C -1.408 174.570 176.000 -0.037 0.000 0.985 37 Q CA -0.839 54.936 55.803 -0.047 0.000 0.849 37 Q CB 1.566 30.279 28.738 -0.042 0.000 1.274 37 Q HN 0.806 nan 8.270 nan 0.000 0.449 38 Q N 4.068 123.797 119.800 -0.119 0.000 2.456 38 Q HA 0.289 4.627 4.340 -0.002 0.000 0.252 38 Q C -1.185 174.764 176.000 -0.084 0.000 1.042 38 Q CA -0.380 55.405 55.803 -0.031 0.000 0.766 38 Q CB 1.006 29.800 28.738 0.093 0.000 1.196 38 Q HN 0.491 nan 8.270 nan 0.000 0.504 39 K N 3.385 123.749 120.400 -0.061 0.000 2.258 39 K HA 0.260 4.579 4.320 -0.002 0.000 0.264 39 K C -2.394 174.194 176.600 -0.020 0.000 1.007 39 K CA -1.668 54.594 56.287 -0.042 0.000 0.941 39 K CB 0.465 32.954 32.500 -0.017 0.000 0.966 39 K HN 0.390 nan 8.250 nan 0.000 0.480 40 P HA -0.101 nan 4.420 nan 0.000 0.261 40 P C 0.458 177.756 177.300 -0.002 0.000 1.183 40 P CA 1.085 64.184 63.100 -0.000 0.000 0.761 40 P CB 0.393 32.097 31.700 0.006 0.000 0.785 41 G N 2.109 110.908 108.800 -0.002 0.000 2.212 41 G HA2 -0.254 3.704 3.960 -0.002 0.000 0.266 41 G HA3 -0.254 3.704 3.960 -0.002 0.000 0.266 41 G C -0.022 174.872 174.900 -0.011 0.000 0.978 41 G CA -0.102 44.995 45.100 -0.006 0.000 0.632 41 G HN 0.459 nan 8.290 nan 0.000 0.537 42 L N 0.298 121.514 121.223 -0.012 0.000 2.332 42 L HA 0.824 5.163 4.340 -0.002 0.000 0.269 42 L C 1.031 177.888 176.870 -0.022 0.000 1.016 42 L CA -0.739 54.092 54.840 -0.014 0.000 0.809 42 L CB 1.635 43.690 42.059 -0.008 0.000 1.280 42 L HN 0.259 nan 8.230 nan 0.000 0.447 43 A N 1.551 124.356 122.820 -0.026 0.000 2.313 43 A HA 0.567 4.885 4.320 -0.002 0.000 0.261 43 A C -2.381 175.187 177.584 -0.027 0.000 1.090 43 A CA -1.086 50.925 52.037 -0.043 0.000 0.807 43 A CB -0.474 18.498 19.000 -0.046 0.000 1.055 43 A HN 0.446 nan 8.150 nan 0.000 0.492 44 P HA 0.296 nan 4.420 nan 0.000 0.271 44 P C -0.961 176.392 177.300 0.088 0.000 1.218 44 P CA -0.017 63.091 63.100 0.014 0.000 0.780 44 P CB 0.524 32.166 31.700 -0.096 0.000 0.901 45 K N -0.244 120.256 120.400 0.166 0.000 2.422 45 K HA 0.549 4.867 4.320 -0.002 0.000 0.251 45 K C -0.555 176.189 176.600 0.240 0.000 0.933 45 K CA -0.823 55.568 56.287 0.174 0.000 0.798 45 K CB 1.639 34.188 32.500 0.082 0.000 1.238 45 K HN 0.167 nan 8.250 nan 0.000 0.428 46 S N 3.529 119.354 115.700 0.208 0.000 2.515 46 S HA 0.025 4.494 4.470 -0.002 0.000 0.285 46 S C 0.514 175.115 174.600 0.001 0.000 1.265 46 S CA -0.654 57.558 58.200 0.019 0.000 1.079 46 S CB 0.003 63.222 63.200 0.032 0.000 0.877 46 S HN 0.663 nan 8.310 nan 0.000 0.493 47 L N 5.158 126.358 121.223 -0.038 0.000 2.453 47 L HA 0.551 4.889 4.340 -0.002 0.000 0.190 47 L C 0.090 177.007 176.870 0.080 0.000 1.093 47 L CA 0.996 55.837 54.840 0.001 0.000 0.834 47 L CB -0.067 42.007 42.059 0.025 0.000 1.090 47 L HN 0.649 nan 8.230 nan 0.000 0.489 48 I N -0.296 120.363 120.570 0.149 0.000 2.569 48 I HA 0.206 4.374 4.170 -0.002 0.000 0.290 48 I C -1.216 175.048 176.117 0.245 0.000 1.088 48 I CA -0.825 60.596 61.300 0.202 0.000 1.047 48 I CB 2.117 40.305 38.000 0.313 0.000 1.237 48 I HN 0.060 nan 8.210 nan 0.000 0.421 49 Y N 3.785 124.163 120.300 0.130 0.000 2.562 49 Y HA 0.779 5.327 4.550 -0.002 0.000 0.343 49 Y C 0.507 176.488 175.900 0.135 0.000 1.025 49 Y CA -1.345 56.872 58.100 0.195 0.000 1.082 49 Y CB 1.474 39.987 38.460 0.089 0.000 1.264 49 Y HN 0.743 nan 8.280 nan 0.000 0.478 50 A N 1.425 124.395 122.820 0.251 0.000 2.687 50 A HA -0.205 4.114 4.320 -0.002 0.000 0.299 50 A C 1.042 178.638 177.584 0.021 0.000 1.497 50 A CA 1.713 53.644 52.037 -0.177 0.000 0.751 50 A CB -2.659 16.152 19.000 -0.316 0.000 1.048 50 A HN 1.757 nan 8.150 nan 0.000 0.464 51 T N -2.771 111.832 114.554 0.081 0.000 12.057 51 T HA -0.369 3.979 4.350 -0.002 0.000 0.412 51 T C 1.458 176.296 174.700 0.230 0.000 1.495 51 T CA 3.053 65.300 62.100 0.246 0.000 2.454 51 T CB -1.772 67.334 68.868 0.397 0.000 2.808 51 T HN 2.426 nan 8.240 nan 0.000 0.847 52 S N 0.156 115.909 115.700 0.087 0.000 2.847 52 S HA 0.379 4.847 4.470 -0.002 0.000 0.254 52 S C -0.299 174.246 174.600 -0.093 0.000 1.039 52 S CA -0.434 57.786 58.200 0.034 0.000 1.113 52 S CB 0.254 63.484 63.200 0.049 0.000 1.092 52 S HN 0.621 nan 8.310 nan 0.000 0.620 53 N N 1.888 120.412 118.700 -0.293 0.000 2.419 53 N HA 0.549 5.287 4.740 -0.002 0.000 0.264 53 N C -1.372 173.877 175.510 -0.436 0.000 1.031 53 N CA -0.528 52.207 53.050 -0.525 0.000 0.951 53 N CB 0.913 38.709 38.487 -1.152 0.000 1.101 53 N HN 0.112 nan 8.380 nan 0.000 0.488 54 L N 2.360 123.489 121.223 -0.156 0.000 2.367 54 L HA 0.368 4.707 4.340 -0.002 0.000 0.275 54 L C 0.914 177.854 176.870 0.116 0.000 1.129 54 L CA -0.100 54.743 54.840 0.004 0.000 0.839 54 L CB 0.385 42.470 42.059 0.044 0.000 1.133 54 L HN 0.575 nan 8.230 nan 0.000 0.453 55 A N 2.378 125.313 122.820 0.191 0.000 2.409 55 A HA 0.401 4.720 4.320 -0.002 0.000 0.246 55 A C 0.517 178.185 177.584 0.140 0.000 1.099 55 A CA -0.061 52.120 52.037 0.239 0.000 0.789 55 A CB -0.079 19.012 19.000 0.153 0.000 1.053 55 A HN 0.812 nan 8.150 nan 0.000 0.503 56 S N -0.376 115.390 115.700 0.110 0.000 2.549 56 S HA 0.431 4.900 4.470 -0.002 0.000 0.286 56 S C 1.188 175.823 174.600 0.058 0.000 1.314 56 S CA 0.249 58.494 58.200 0.075 0.000 1.062 56 S CB 0.446 63.678 63.200 0.053 0.000 0.865 56 S HN 2.579 nan 8.310 nan 0.000 0.498 57 G N 1.459 110.292 108.800 0.056 0.000 2.234 57 G HA2 -0.266 3.692 3.960 -0.002 0.000 0.260 57 G HA3 -0.266 3.692 3.960 -0.002 0.000 0.260 57 G C 0.122 175.060 174.900 0.062 0.000 0.987 57 G CA -0.014 45.118 45.100 0.052 0.000 0.625 57 G HN 1.274 nan 8.290 nan 0.000 0.532 58 V N 4.097 124.049 119.914 0.063 0.000 2.521 58 V HA 0.352 4.470 4.120 -0.002 0.000 0.286 58 V C -0.464 175.717 176.094 0.144 0.000 1.034 58 V CA -0.734 61.609 62.300 0.071 0.000 1.045 58 V CB 0.811 32.644 31.823 0.018 0.000 0.974 58 V HN 0.374 nan 8.190 nan 0.000 0.480 59 P HA 0.078 nan 4.420 nan 0.000 0.270 59 P C 0.867 178.282 177.300 0.192 0.000 1.223 59 P CA -0.148 63.071 63.100 0.199 0.000 0.785 59 P CB 0.647 32.470 31.700 0.205 0.000 0.923 60 S N 1.271 117.018 115.700 0.078 0.000 2.537 60 S HA -0.170 4.299 4.470 -0.002 0.000 0.240 60 S C 1.519 176.091 174.600 -0.047 0.000 0.981 60 S CA 0.445 58.660 58.200 0.024 0.000 0.948 60 S CB -0.778 62.420 63.200 -0.003 0.000 0.759 60 S HN 0.620 nan 8.310 nan 0.000 0.531 61 R N -0.331 120.097 120.500 -0.120 0.000 2.276 61 R HA 0.194 4.532 4.340 -0.002 0.000 0.203 61 R C -0.493 175.509 176.300 -0.496 0.000 1.017 61 R CA 0.187 56.092 56.100 -0.325 0.000 1.010 61 R CB -0.455 29.592 30.300 -0.422 0.000 0.900 61 R HN 0.421 nan 8.270 nan 0.000 0.469 62 F N 1.748 121.596 119.950 -0.169 0.000 2.399 62 F HA 0.387 4.912 4.527 -0.002 0.000 0.334 62 F C 0.532 176.186 175.800 -0.242 0.000 1.097 62 F CA -0.401 57.433 58.000 -0.276 0.000 1.076 62 F CB 1.812 40.733 39.000 -0.132 0.000 1.162 62 F HN 0.074 nan 8.300 nan 0.000 0.495 63 S N 0.949 116.540 115.700 -0.182 0.000 2.588 63 S HA 0.925 5.393 4.470 -0.002 0.000 0.269 63 S C -0.902 173.602 174.600 -0.160 0.000 1.157 63 S CA -0.716 57.407 58.200 -0.129 0.000 0.824 63 S CB 1.702 64.825 63.200 -0.128 0.000 1.126 63 S HN 1.037 nan 8.310 nan 0.000 0.464 64 G N 0.026 108.808 108.800 -0.029 0.000 2.659 64 G HA2 0.794 4.752 3.960 -0.002 0.000 0.296 64 G HA3 0.794 4.752 3.960 -0.002 0.000 0.296 64 G C -0.736 174.231 174.900 0.111 0.000 1.369 64 G CA -0.195 44.946 45.100 0.068 0.000 0.937 64 G HN 1.783 nan 8.290 nan 0.000 0.485 65 S N -0.905 114.902 115.700 0.179 0.000 2.757 65 S HA 0.957 5.425 4.470 -0.002 0.000 0.285 65 S C 0.012 174.708 174.600 0.161 0.000 1.196 65 S CA 0.237 58.519 58.200 0.136 0.000 0.856 65 S CB 1.386 64.612 63.200 0.044 0.000 1.212 65 S HN 2.748 nan 8.310 nan 0.000 0.516 66 G N -0.188 108.599 108.800 -0.023 0.000 2.515 66 G HA2 0.458 4.416 3.960 -0.002 0.000 0.686 66 G HA3 0.458 4.416 3.960 -0.002 0.000 0.686 66 G C -0.577 173.992 174.900 -0.551 0.000 1.274 66 G CA 0.033 44.939 45.100 -0.323 0.000 0.874 66 G HN 2.335 nan 8.290 nan 0.000 0.631 67 S N -0.665 114.580 115.700 -0.758 0.000 2.547 67 S HA 0.946 5.415 4.470 -0.002 0.000 0.270 67 S C 1.142 175.519 174.600 -0.371 0.000 1.150 67 S CA 0.653 58.570 58.200 -0.472 0.000 0.850 67 S CB 1.442 64.536 63.200 -0.176 0.000 1.118 67 S HN 3.026 nan 8.310 nan 0.000 0.461 68 G N 1.881 110.634 108.800 -0.077 0.000 2.815 68 G HA2 -0.373 3.586 3.960 -0.002 0.000 0.326 68 G HA3 -0.373 3.586 3.960 -0.002 0.000 0.326 68 G C 0.948 175.925 174.900 0.129 0.000 1.191 68 G CA 1.110 46.224 45.100 0.022 0.000 0.965 68 G HN 1.422 nan 8.290 nan 0.000 0.564 69 T N 1.390 115.969 114.554 0.043 0.000 3.040 69 T HA 0.268 4.617 4.350 -0.002 0.000 0.252 69 T C 0.041 174.812 174.700 0.119 0.000 1.064 69 T CA 1.125 63.279 62.100 0.089 0.000 1.110 69 T CB -0.035 68.853 68.868 0.034 0.000 0.921 69 T HN 0.506 nan 8.240 nan 0.000 0.480 70 D N 0.585 120.965 120.400 -0.033 0.000 2.278 70 D HA 0.446 5.085 4.640 -0.002 0.000 0.245 70 D C -1.133 175.025 176.300 -0.237 0.000 1.052 70 D CA -0.251 53.737 54.000 -0.020 0.000 0.834 70 D CB 1.463 42.243 40.800 -0.033 0.000 1.194 70 D HN 0.220 nan 8.370 nan 0.000 0.481 71 Y N -0.083 120.303 120.300 0.143 0.000 2.605 71 Y HA 0.513 5.061 4.550 -0.002 0.000 0.343 71 Y C 0.310 176.408 175.900 0.330 0.000 1.036 71 Y CA -0.604 57.638 58.100 0.237 0.000 1.065 71 Y CB 2.583 41.198 38.460 0.258 0.000 1.288 71 Y HN 0.069 nan 8.280 nan 0.000 0.481 72 T N 2.272 117.129 114.554 0.504 0.000 2.993 72 T HA 0.393 4.742 4.350 -0.002 0.000 0.312 72 T C -2.036 172.752 174.700 0.147 0.000 1.115 72 T CA -0.624 61.655 62.100 0.300 0.000 1.027 72 T CB 0.943 69.880 68.868 0.114 0.000 1.116 72 T HN 0.381 nan 8.240 nan 0.000 0.464 73 F N 2.592 122.300 119.950 -0.403 0.000 2.482 73 F HA 0.738 5.264 4.527 -0.002 0.000 0.331 73 F C -0.517 175.006 175.800 -0.461 0.000 1.115 73 F CA -0.208 57.295 58.000 -0.828 0.000 0.955 73 F CB 1.641 39.487 39.000 -1.923 0.000 1.136 73 F HN 0.468 nan 8.300 nan 0.000 0.452 74 T N 7.126 121.077 114.554 -1.005 0.000 2.912 74 T HA 0.584 4.933 4.350 -0.002 0.000 0.299 74 T C -0.759 173.414 174.700 -0.878 0.000 1.052 74 T CA -0.514 61.137 62.100 -0.748 0.000 0.996 74 T CB 1.616 70.246 68.868 -0.397 0.000 1.070 74 T HN 0.451 nan 8.240 nan 0.000 0.465 75 I N 2.588 122.746 120.570 -0.688 0.000 2.420 75 I HA 0.214 4.382 4.170 -0.002 0.000 0.282 75 I C 1.346 177.203 176.117 -0.433 0.000 1.019 75 I CA -0.688 60.201 61.300 -0.685 0.000 1.130 75 I CB 1.757 39.377 38.000 -0.634 0.000 1.262 75 I HN 0.777 nan 8.210 nan 0.000 0.454 76 S N 2.348 117.822 115.700 -0.377 0.000 2.428 76 S HA -0.047 4.422 4.470 -0.002 0.000 0.230 76 S C 1.006 175.483 174.600 -0.206 0.000 1.014 76 S CA 0.296 58.346 58.200 -0.250 0.000 0.957 76 S CB 0.095 63.171 63.200 -0.207 0.000 0.784 76 S HN 0.556 nan 8.310 nan 0.000 0.499 77 S N 0.986 116.544 115.700 -0.235 0.000 2.279 77 S HA 0.459 4.928 4.470 -0.002 0.000 0.176 77 S C -0.671 173.814 174.600 -0.193 0.000 1.554 77 S CA -0.827 57.268 58.200 -0.175 0.000 1.242 77 S CB -0.011 63.104 63.200 -0.142 0.000 1.163 77 S HN 0.419 nan 8.310 nan 0.000 0.449 78 L N 4.339 125.458 121.223 -0.172 0.000 2.578 78 L HA 0.304 4.643 4.340 -0.002 0.000 0.279 78 L C -0.170 176.646 176.870 -0.089 0.000 1.227 78 L CA 1.387 56.143 54.840 -0.140 0.000 0.900 78 L CB 0.411 42.416 42.059 -0.091 0.000 1.144 78 L HN 0.551 nan 8.230 nan 0.000 0.496 79 Q N 5.540 125.304 119.800 -0.059 0.000 2.387 79 Q HA 0.398 4.736 4.340 -0.002 0.000 0.273 79 Q C -1.977 174.030 176.000 0.012 0.000 1.089 79 Q CA -1.943 53.846 55.803 -0.024 0.000 0.824 79 Q CB 1.328 30.059 28.738 -0.011 0.000 1.367 79 Q HN 0.357 nan 8.270 nan 0.000 0.443 80 P HA -0.153 nan 4.420 nan 0.000 0.218 80 P C 0.360 177.677 177.300 0.029 0.000 1.148 80 P CA 1.258 64.355 63.100 -0.005 0.000 0.822 80 P CB 0.499 32.178 31.700 -0.035 0.000 0.784 81 E N -0.774 119.456 120.200 0.049 0.000 2.409 81 E HA -0.124 4.225 4.350 -0.002 0.000 0.198 81 E C 0.943 177.628 176.600 0.142 0.000 1.024 81 E CA 0.857 57.304 56.400 0.079 0.000 0.861 81 E CB -0.785 28.966 29.700 0.085 0.000 0.788 81 E HN 0.341 nan 8.360 nan 0.000 0.521 82 D N -0.256 120.255 120.400 0.185 0.000 2.339 82 D HA 0.046 4.685 4.640 -0.002 0.000 0.217 82 D C 0.120 176.594 176.300 0.290 0.000 1.050 82 D CA 0.007 54.206 54.000 0.331 0.000 0.856 82 D CB 0.058 41.074 40.800 0.361 0.000 0.922 82 D HN 0.224 nan 8.370 nan 0.000 0.518 83 I N 1.466 122.128 120.570 0.153 0.000 2.664 83 I HA 0.160 4.329 4.170 -0.002 0.000 0.284 83 I C 0.668 176.819 176.117 0.056 0.000 1.154 83 I CA 0.351 61.716 61.300 0.108 0.000 1.402 83 I CB 0.159 38.185 38.000 0.044 0.000 1.395 83 I HN -0.029 nan 8.210 nan 0.000 0.545 84 A N 4.387 127.222 122.820 0.026 0.000 2.361 84 A HA 0.582 4.901 4.320 -0.002 0.000 0.297 84 A C -0.816 176.643 177.584 -0.207 0.000 1.036 84 A CA -0.694 51.255 52.037 -0.146 0.000 0.589 84 A CB 0.757 19.560 19.000 -0.328 0.000 1.418 84 A HN 0.387 nan 8.150 nan 0.000 0.539 85 T N 0.998 115.376 114.554 -0.294 0.000 2.797 85 T HA 0.647 4.995 4.350 -0.002 0.000 0.279 85 T C -1.409 173.011 174.700 -0.466 0.000 0.991 85 T CA 0.224 62.160 62.100 -0.274 0.000 0.979 85 T CB 0.370 69.118 68.868 -0.199 0.000 0.943 85 T HN 0.370 nan 8.240 nan 0.000 0.444 86 Y N 1.764 121.943 120.300 -0.202 0.000 2.360 86 Y HA 0.581 5.129 4.550 -0.002 0.000 0.337 86 Y C -0.499 175.287 175.900 -0.191 0.000 1.039 86 Y CA -0.944 57.081 58.100 -0.126 0.000 1.109 86 Y CB 1.200 39.553 38.460 -0.179 0.000 1.201 86 Y HN 0.576 nan 8.280 nan 0.000 0.458 87 Y N 1.230 121.740 120.300 0.350 0.000 2.462 87 Y HA 0.534 5.083 4.550 -0.002 0.000 0.346 87 Y C -0.136 175.926 175.900 0.269 0.000 0.976 87 Y CA -1.481 56.805 58.100 0.310 0.000 1.044 87 Y CB 1.448 40.060 38.460 0.253 0.000 1.230 87 Y HN 0.739 nan 8.280 nan 0.000 0.455 88 c N 2.022 120.659 118.600 0.062 0.000 2.366 88 c HA 0.814 5.383 4.570 -0.002 0.000 0.345 88 c C -0.561 173.431 174.090 -0.164 0.000 1.209 88 c CA -0.554 55.417 56.329 -0.597 0.000 2.050 88 c CB 1.214 42.949 42.510 -1.291 0.000 2.359 88 c HN 0.869 nan 8.230 nan 0.000 0.527 89 Q N 2.159 121.818 119.800 -0.235 0.000 2.379 89 Q HA 0.436 4.774 4.340 -0.002 0.000 0.278 89 Q C -1.644 174.261 176.000 -0.159 0.000 1.068 89 Q CA -0.158 55.489 55.803 -0.261 0.000 0.816 89 Q CB 2.184 30.708 28.738 -0.358 0.000 1.387 89 Q HN 1.106 nan 8.270 nan 0.000 0.413 90 H N 0.661 119.588 119.070 -0.239 0.000 2.747 90 H HA 0.391 4.946 4.556 -0.002 0.000 0.371 90 H C -1.463 173.867 175.328 0.004 0.000 1.161 90 H CA -0.643 55.353 56.048 -0.087 0.000 1.167 90 H CB 1.526 31.210 29.762 -0.131 0.000 1.732 90 H HN 0.924 nan 8.280 nan 0.000 0.544 91 W N 3.101 124.336 121.300 -0.110 0.000 1.641 91 W HA 0.191 4.850 4.660 -0.003 0.000 0.294 91 W C 0.481 177.050 176.519 0.082 0.000 0.886 91 W CA -0.341 56.918 57.345 -0.143 0.000 2.194 91 W CB 1.056 30.480 29.460 -0.062 0.000 1.139 91 W HN 0.608 nan 8.180 nan 0.000 0.502 92 S N 0.050 116.125 115.700 0.625 0.000 2.556 92 S HA 0.166 4.634 4.470 -0.002 0.000 0.216 92 S C 0.300 175.108 174.600 0.348 0.000 0.970 92 S CA 0.434 58.872 58.200 0.398 0.000 0.912 92 S CB 0.200 63.554 63.200 0.257 0.000 0.790 92 S HN 0.110 nan 8.310 nan 0.000 0.504 93 S N 0.443 116.439 115.700 0.493 0.000 2.570 93 S HA 0.497 4.966 4.470 -0.002 0.000 0.270 93 S C -1.545 173.268 174.600 0.355 0.000 1.149 93 S CA -0.810 57.605 58.200 0.359 0.000 0.837 93 S CB 1.506 64.875 63.200 0.281 0.000 1.124 93 S HN 0.325 nan 8.310 nan 0.000 0.465 94 K N 2.624 123.171 120.400 0.244 0.000 2.213 94 K HA 0.607 4.925 4.320 -0.002 0.000 0.270 94 K C -2.340 174.305 176.600 0.075 0.000 1.002 94 K CA -1.613 54.783 56.287 0.182 0.000 0.868 94 K CB 0.916 33.532 32.500 0.192 0.000 1.093 94 K HN 0.517 nan 8.250 nan 0.000 0.454 95 P HA 0.388 nan 4.420 nan 0.000 0.284 95 P C -2.911 174.141 177.300 -0.414 0.000 1.287 95 P CA -2.062 60.924 63.100 -0.190 0.000 0.824 95 P CB 0.860 32.451 31.700 -0.182 0.000 1.180 96 P HA 0.087 nan 4.420 nan 0.000 0.276 96 P C -0.108 176.691 177.300 -0.836 0.000 1.243 96 P CA 0.344 62.707 63.100 -1.228 0.000 0.768 96 P CB 0.337 30.849 31.700 -1.981 0.000 0.856 97 T N 0.652 114.783 114.554 -0.705 0.000 2.938 97 T HA 0.724 5.073 4.350 -0.002 0.000 0.285 97 T C -0.429 174.049 174.700 -0.371 0.000 1.028 97 T CA -0.529 61.393 62.100 -0.296 0.000 1.005 97 T CB 0.867 69.735 68.868 -0.000 0.000 1.157 97 T HN 0.121 nan 8.240 nan 0.000 0.550 98 F N -0.859 119.029 119.950 -0.104 0.000 2.611 98 F HA 0.695 5.221 4.527 -0.003 0.000 0.324 98 F C 1.083 176.901 175.800 0.030 0.000 1.061 98 F CA -0.804 57.163 58.000 -0.055 0.000 0.954 98 F CB 1.708 40.634 39.000 -0.123 0.000 1.301 98 F HN 1.001 nan 8.300 nan 0.000 0.482 99 G N 0.147 109.121 108.800 0.290 0.000 2.621 99 G HA2 0.260 4.219 3.960 -0.002 0.000 0.271 99 G HA3 0.260 4.219 3.960 -0.002 0.000 0.271 99 G C 0.431 175.502 174.900 0.284 0.000 1.236 99 G CA -0.406 44.821 45.100 0.212 0.000 0.958 99 G HN 0.648 nan 8.290 nan 0.000 0.512 100 Q N -0.286 119.630 119.800 0.192 0.000 2.436 100 Q HA 0.212 4.551 4.340 -0.002 0.000 0.209 100 Q C 0.830 176.925 176.000 0.158 0.000 0.965 100 Q CA 1.098 57.009 55.803 0.181 0.000 0.910 100 Q CB -0.376 28.428 28.738 0.110 0.000 0.980 100 Q HN 1.834 nan 8.270 nan 0.000 0.491 101 G N -0.108 108.706 108.800 0.023 0.000 2.650 101 G HA2 -0.102 3.857 3.960 -0.002 0.000 0.686 101 G HA3 -0.102 3.857 3.960 -0.002 0.000 0.686 101 G C -0.993 173.817 174.900 -0.150 0.000 1.205 101 G CA -0.307 44.550 45.100 -0.404 0.000 0.781 101 G HN 0.193 nan 8.290 nan 0.000 0.648 102 T N 1.948 116.421 114.554 -0.135 0.000 2.890 102 T HA 0.471 4.820 4.350 -0.002 0.000 0.295 102 T C 0.088 174.823 174.700 0.058 0.000 0.993 102 T CA -0.658 61.461 62.100 0.031 0.000 0.979 102 T CB 1.597 70.543 68.868 0.131 0.000 0.967 102 T HN 0.653 nan 8.240 nan 0.000 0.441 103 K N 3.094 123.528 120.400 0.056 0.000 2.312 103 K HA 0.500 4.818 4.320 -0.002 0.000 0.287 103 K C -0.862 175.819 176.600 0.135 0.000 1.062 103 K CA -0.360 55.972 56.287 0.074 0.000 0.934 103 K CB 0.549 33.084 32.500 0.059 0.000 1.027 103 K HN 0.325 nan 8.250 nan 0.000 0.478 104 V N 4.775 124.799 119.914 0.182 0.000 2.409 104 V HA 0.292 4.410 4.120 -0.002 0.000 0.291 104 V C -0.176 176.023 176.094 0.174 0.000 1.020 104 V CA -0.546 61.883 62.300 0.215 0.000 0.848 104 V CB 1.468 33.514 31.823 0.372 0.000 0.990 104 V HN 0.879 nan 8.190 nan 0.000 0.430 105 E N 2.911 123.203 120.200 0.153 0.000 2.475 105 E HA 0.661 5.009 4.350 -0.002 0.000 0.221 105 E C -1.047 175.628 176.600 0.125 0.000 0.793 105 E CA -1.100 55.391 56.400 0.151 0.000 0.922 105 E CB 2.179 32.008 29.700 0.214 0.000 1.778 105 E HN 0.460 nan 8.360 nan 0.000 0.392 106 K N 0.582 120.955 120.400 -0.046 0.000 2.525 106 K HA 0.385 4.704 4.320 -0.002 0.000 0.254 106 K C -1.461 174.966 176.600 -0.288 0.000 0.934 106 K CA -0.429 55.806 56.287 -0.086 0.000 0.802 106 K CB 1.768 34.303 32.500 0.059 0.000 1.295 106 K HN 0.523 nan 8.250 nan 0.000 0.433 107 R N -0.447 119.684 120.500 -0.615 0.000 2.947 107 R HA 0.493 4.831 4.340 -0.002 0.000 0.253 107 R C -0.800 175.386 176.300 -0.189 0.000 1.208 107 R CA -0.967 54.889 56.100 -0.406 0.000 1.012 107 R CB 0.358 30.378 30.300 -0.467 0.000 1.267 107 R HN 0.537 nan 8.270 nan 0.000 0.473 108 T N -0.897 113.620 114.554 -0.062 0.000 2.898 108 T HA 0.250 4.598 4.350 -0.002 0.000 0.301 108 T C 0.611 175.426 174.700 0.191 0.000 1.049 108 T CA -0.821 61.319 62.100 0.066 0.000 1.095 108 T CB 0.909 69.804 68.868 0.044 0.000 0.976 108 T HN 0.301 nan 8.240 nan 0.000 0.539 109 V N 2.052 122.109 119.914 0.239 0.000 2.557 109 V HA 0.396 4.514 4.120 -0.002 0.000 0.301 109 V C 0.767 177.018 176.094 0.261 0.000 1.026 109 V CA 0.178 62.660 62.300 0.302 0.000 1.137 109 V CB -0.415 31.525 31.823 0.196 0.000 0.917 109 V HN 1.210 nan 8.190 nan 0.000 0.484 110 A N 5.173 128.196 122.820 0.339 0.000 2.332 110 A HA 0.815 5.133 4.320 -0.002 0.000 0.300 110 A C 0.148 177.879 177.584 0.246 0.000 1.153 110 A CA -0.209 51.975 52.037 0.245 0.000 0.764 110 A CB 1.060 20.188 19.000 0.214 0.000 1.174 110 A HN 1.280 nan 8.150 nan 0.000 0.467 111 A N 4.538 127.455 122.820 0.162 0.000 2.445 111 A HA 0.631 4.949 4.320 -0.002 0.000 0.242 111 A C -2.106 175.478 177.584 0.000 0.000 1.075 111 A CA -0.958 51.122 52.037 0.071 0.000 0.777 111 A CB -0.320 18.717 19.000 0.061 0.000 1.013 111 A HN 0.618 nan 8.150 nan 0.000 0.493 112 P HA 0.231 nan 4.420 nan 0.000 0.277 112 P C -0.674 176.584 177.300 -0.071 0.000 1.240 112 P CA -0.297 62.760 63.100 -0.072 0.000 0.798 112 P CB 1.126 32.597 31.700 -0.382 0.000 0.979 113 S N 0.971 116.673 115.700 0.004 0.000 2.410 113 S HA 0.290 4.758 4.470 -0.002 0.000 0.304 113 S C 0.190 174.639 174.600 -0.252 0.000 1.095 113 S CA -0.591 57.537 58.200 -0.120 0.000 1.089 113 S CB 0.207 63.437 63.200 0.051 0.000 0.968 113 S HN 0.175 nan 8.310 nan 0.000 0.480 114 V N 4.900 124.551 119.914 -0.438 0.000 2.465 114 V HA 0.535 4.654 4.120 -0.002 0.000 0.279 114 V C -0.555 175.114 176.094 -0.708 0.000 1.045 114 V CA -0.311 61.753 62.300 -0.393 0.000 0.938 114 V CB 0.104 31.762 31.823 -0.276 0.000 0.986 114 V HN 0.710 nan 8.190 nan 0.000 0.467 115 F N 4.058 123.932 119.950 -0.128 0.000 2.588 115 F HA 0.689 5.215 4.527 -0.002 0.000 0.310 115 F C -0.245 175.357 175.800 -0.331 0.000 1.082 115 F CA -0.636 57.205 58.000 -0.265 0.000 0.929 115 F CB 2.011 40.804 39.000 -0.345 0.000 1.254 115 F HN 0.333 nan 8.300 nan 0.000 0.455 116 I N 2.030 122.465 120.570 -0.226 0.000 2.608 116 I HA 0.621 4.790 4.170 -0.002 0.000 0.295 116 I C -1.812 174.119 176.117 -0.309 0.000 1.049 116 I CA -0.718 60.530 61.300 -0.086 0.000 1.063 116 I CB 1.660 39.761 38.000 0.168 0.000 1.248 116 I HN 0.461 nan 8.210 nan 0.000 0.424 117 F N 7.336 127.392 119.950 0.177 0.000 2.518 117 F HA 0.565 5.091 4.527 -0.002 0.000 0.323 117 F C -2.242 173.494 175.800 -0.106 0.000 1.129 117 F CA -1.969 56.036 58.000 0.008 0.000 0.920 117 F CB 1.632 40.645 39.000 0.020 0.000 1.160 117 F HN 0.232 nan 8.300 nan 0.000 0.440 118 P HA 0.252 nan 4.420 nan 0.000 0.276 118 P C -2.729 174.454 177.300 -0.195 0.000 1.252 118 P CA -1.607 61.184 63.100 -0.516 0.000 0.802 118 P CB 0.642 31.791 31.700 -0.918 0.000 1.035 119 P HA 0.046 nan 4.420 nan 0.000 0.274 119 P C 0.186 177.391 177.300 -0.158 0.000 1.231 119 P CA 0.039 63.002 63.100 -0.228 0.000 0.790 119 P CB 0.411 31.851 31.700 -0.433 0.000 0.951 120 S N 0.862 116.488 115.700 -0.123 0.000 2.614 120 S HA 0.113 4.582 4.470 -0.002 0.000 0.265 120 S C 0.883 175.444 174.600 -0.066 0.000 1.303 120 S CA -0.363 57.787 58.200 -0.083 0.000 1.000 120 S CB 0.426 63.581 63.200 -0.075 0.000 0.935 120 S HN 0.369 nan 8.310 nan 0.000 0.551 121 D N 0.665 121.042 120.400 -0.038 0.000 2.117 121 D HA -0.118 4.521 4.640 -0.002 0.000 0.198 121 D C 1.735 178.019 176.300 -0.025 0.000 0.982 121 D CA 1.383 55.372 54.000 -0.019 0.000 0.828 121 D CB -0.367 40.429 40.800 -0.005 0.000 0.967 121 D HN 0.871 nan 8.370 nan 0.000 0.464 122 E N 0.670 120.851 120.200 -0.032 0.000 2.118 122 E HA -0.237 4.112 4.350 -0.002 0.000 0.195 122 E C 2.013 178.590 176.600 -0.039 0.000 0.992 122 E CA 1.023 57.404 56.400 -0.032 0.000 0.804 122 E CB 0.102 29.782 29.700 -0.034 0.000 0.741 122 E HN 0.264 nan 8.360 nan 0.000 0.458 123 Q N 0.124 119.890 119.800 -0.056 0.000 2.096 123 Q HA -0.101 4.238 4.340 -0.002 0.000 0.197 123 Q C 2.428 178.389 176.000 -0.065 0.000 0.964 123 Q CA 0.665 56.428 55.803 -0.067 0.000 0.838 123 Q CB 0.016 28.698 28.738 -0.093 0.000 0.906 123 Q HN 0.345 nan 8.270 nan 0.000 0.444 124 L N 1.408 122.590 121.223 -0.069 0.000 2.081 124 L HA -0.242 4.096 4.340 -0.002 0.000 0.212 124 L C 2.556 179.418 176.870 -0.013 0.000 1.080 124 L CA 1.911 56.722 54.840 -0.048 0.000 0.754 124 L CB -0.473 41.574 42.059 -0.020 0.000 0.893 124 L HN 0.299 nan 8.230 nan 0.000 0.433 125 K N -0.331 120.062 120.400 -0.012 0.000 2.283 125 K HA -0.114 4.204 4.320 -0.002 0.000 0.202 125 K C 1.989 178.584 176.600 -0.008 0.000 1.048 125 K CA 1.450 57.735 56.287 -0.003 0.000 0.948 125 K CB -0.264 32.233 32.500 -0.004 0.000 0.742 125 K HN 0.289 nan 8.250 nan 0.000 0.458 126 S N -0.605 115.085 115.700 -0.018 0.000 2.496 126 S HA 0.172 4.641 4.470 -0.002 0.000 0.224 126 S C 1.525 176.116 174.600 -0.015 0.000 0.996 126 S CA 0.399 58.588 58.200 -0.018 0.000 0.927 126 S CB 0.008 63.192 63.200 -0.027 0.000 0.774 126 S HN 0.668 nan 8.310 nan 0.000 0.524 127 G N 0.287 109.078 108.800 -0.014 0.000 2.255 127 G HA2 -0.137 3.822 3.960 -0.002 0.000 0.196 127 G HA3 -0.137 3.822 3.960 -0.002 0.000 0.196 127 G C 0.176 175.068 174.900 -0.014 0.000 0.998 127 G CA 0.012 45.108 45.100 -0.006 0.000 0.656 127 G HN 1.050 nan 8.290 nan 0.000 0.490 128 T N -1.214 113.315 114.554 -0.041 0.000 2.942 128 T HA 0.878 5.226 4.350 -0.002 0.000 0.289 128 T C -0.308 174.313 174.700 -0.131 0.000 1.044 128 T CA 0.001 62.062 62.100 -0.066 0.000 1.023 128 T CB 2.506 71.335 68.868 -0.064 0.000 1.123 128 T HN 1.742 nan 8.240 nan 0.000 0.512 129 A N 1.200 123.907 122.820 -0.188 0.000 2.446 129 A HA 0.676 4.995 4.320 -0.002 0.000 0.282 129 A C -0.343 177.056 177.584 -0.308 0.000 1.102 129 A CA -0.785 51.039 52.037 -0.356 0.000 0.737 129 A CB 1.153 19.738 19.000 -0.693 0.000 1.212 129 A HN 0.686 nan 8.150 nan 0.000 0.434 130 S N 1.077 116.625 115.700 -0.255 0.000 2.442 130 S HA 0.568 5.037 4.470 -0.002 0.000 0.297 130 S C -0.248 174.248 174.600 -0.173 0.000 1.131 130 S CA -0.469 57.617 58.200 -0.189 0.000 1.092 130 S CB 1.319 64.448 63.200 -0.120 0.000 0.998 130 S HN 0.646 nan 8.310 nan 0.000 0.478 131 V N 4.228 124.036 119.914 -0.176 0.000 2.357 131 V HA 0.416 4.535 4.120 -0.002 0.000 0.284 131 V C -0.228 175.945 176.094 0.132 0.000 1.018 131 V CA -0.708 61.569 62.300 -0.038 0.000 0.841 131 V CB 1.372 33.130 31.823 -0.109 0.000 0.991 131 V HN 0.652 nan 8.190 nan 0.000 0.437 132 V N 3.948 124.075 119.914 0.355 0.000 2.472 132 V HA 0.420 4.539 4.120 -0.002 0.000 0.290 132 V C 0.000 176.490 176.094 0.659 0.000 1.037 132 V CA -0.425 62.171 62.300 0.492 0.000 0.908 132 V CB 1.735 33.760 31.823 0.337 0.000 0.985 132 V HN 1.002 nan 8.190 nan 0.000 0.454 133 c N 6.798 125.742 118.600 0.575 0.000 2.379 133 c HA 0.802 5.371 4.570 -0.002 0.000 0.323 133 c C -0.625 173.616 174.090 0.251 0.000 1.262 133 c CA -0.610 55.880 56.329 0.268 0.000 1.581 133 c CB 0.562 42.970 42.510 -0.169 0.000 2.221 133 c HN 0.841 nan 8.230 nan 0.000 0.497 134 L N 6.504 127.879 121.223 0.254 0.000 2.341 134 L HA 0.787 5.126 4.340 -0.002 0.000 0.278 134 L C -1.326 175.686 176.870 0.236 0.000 1.005 134 L CA -0.173 54.848 54.840 0.302 0.000 0.818 134 L CB 1.471 43.804 42.059 0.457 0.000 1.259 134 L HN 0.596 nan 8.230 nan 0.000 0.418 135 L N 5.122 126.468 121.223 0.204 0.000 2.318 135 L HA 0.513 4.852 4.340 -0.002 0.000 0.277 135 L C -0.435 176.664 176.870 0.381 0.000 1.008 135 L CA -0.107 54.818 54.840 0.143 0.000 0.846 135 L CB 1.057 43.042 42.059 -0.123 0.000 1.220 135 L HN 0.614 nan 8.230 nan 0.000 0.423 136 N N 2.232 121.151 118.700 0.365 0.000 2.430 136 N HA 0.388 5.126 4.740 -0.002 0.000 0.292 136 N C -0.521 175.178 175.510 0.314 0.000 1.051 136 N CA -0.300 52.958 53.050 0.345 0.000 0.917 136 N CB 0.726 39.413 38.487 0.334 0.000 1.164 136 N HN 0.405 nan 8.380 nan 0.000 0.484 137 N N 1.382 120.200 118.700 0.196 0.000 2.671 137 N HA -0.222 4.517 4.740 -0.002 0.000 0.261 137 N C -1.487 174.118 175.510 0.159 0.000 1.053 137 N CA 0.998 54.106 53.050 0.097 0.000 0.732 137 N CB -1.577 36.963 38.487 0.090 0.000 0.887 137 N HN 0.461 nan 8.380 nan 0.000 0.546 138 F N -1.766 118.234 119.950 0.084 0.000 2.618 138 F HA 0.862 5.387 4.527 -0.003 0.000 0.332 138 F C -0.402 175.571 175.800 0.289 0.000 1.061 138 F CA -1.508 56.523 58.000 0.051 0.000 0.974 138 F CB 1.465 40.308 39.000 -0.262 0.000 1.310 138 F HN 0.044 nan 8.300 nan 0.000 0.491 139 Y N 1.738 122.283 120.300 0.410 0.000 2.474 139 Y HA 0.472 5.021 4.550 -0.003 0.000 0.326 139 Y C -2.973 173.225 175.900 0.497 0.000 1.160 139 Y CA -2.163 56.190 58.100 0.421 0.000 1.056 139 Y CB 2.271 40.869 38.460 0.230 0.000 1.330 139 Y HN 0.529 nan 8.280 nan 0.000 0.447 140 P HA 0.127 nan 4.420 nan 0.000 0.275 140 P C -0.184 177.077 177.300 -0.064 0.000 1.270 140 P CA 0.009 62.614 63.100 -0.825 0.000 0.791 140 P CB 0.777 32.112 31.700 -0.608 0.000 1.089 141 R N -0.997 119.304 120.500 -0.331 0.000 2.276 141 R HA 0.054 4.393 4.340 -0.002 0.000 0.203 141 R C -0.031 176.320 176.300 0.085 0.000 1.017 141 R CA 0.532 56.488 56.100 -0.239 0.000 1.010 141 R CB -0.621 29.091 30.300 -0.981 0.000 0.900 141 R HN 0.241 nan 8.270 nan 0.000 0.469 142 E N 1.681 121.872 120.200 -0.016 0.000 2.238 142 E HA 0.275 4.624 4.350 -0.002 0.000 0.264 142 E C -0.844 175.781 176.600 0.042 0.000 1.136 142 E CA 0.428 56.813 56.400 -0.025 0.000 0.929 142 E CB 1.196 30.836 29.700 -0.101 0.000 1.010 142 E HN 0.448 nan 8.360 nan 0.000 0.440 143 A N 3.801 126.644 122.820 0.038 0.000 2.486 143 A HA 0.609 4.928 4.320 -0.002 0.000 0.300 143 A C -0.901 176.649 177.584 -0.058 0.000 1.048 143 A CA -0.874 51.152 52.037 -0.018 0.000 0.696 143 A CB 1.382 20.257 19.000 -0.209 0.000 1.278 143 A HN 0.396 nan 8.150 nan 0.000 0.405 144 K N 1.762 122.116 120.400 -0.077 0.000 2.307 144 K HA 0.637 4.956 4.320 -0.002 0.000 0.263 144 K C -1.677 174.858 176.600 -0.109 0.000 0.973 144 K CA -0.370 55.873 56.287 -0.072 0.000 0.846 144 K CB 1.540 34.005 32.500 -0.060 0.000 1.100 144 K HN 0.443 nan 8.250 nan 0.000 0.438 145 V N 5.082 124.932 119.914 -0.107 0.000 2.378 145 V HA 0.280 4.398 4.120 -0.002 0.000 0.288 145 V C -0.753 175.241 176.094 -0.166 0.000 1.016 145 V CA -0.727 61.465 62.300 -0.180 0.000 0.840 145 V CB 1.513 33.215 31.823 -0.203 0.000 0.994 145 V HN 0.795 nan 8.190 nan 0.000 0.431 146 Q N 3.571 123.252 119.800 -0.199 0.000 2.331 146 Q HA 0.425 4.763 4.340 -0.002 0.000 0.267 146 Q C -1.429 174.481 176.000 -0.151 0.000 1.006 146 Q CA -0.457 55.282 55.803 -0.105 0.000 0.818 146 Q CB 2.569 31.275 28.738 -0.052 0.000 1.276 146 Q HN 0.704 nan 8.270 nan 0.000 0.450 147 W N 2.386 123.690 121.300 0.005 0.000 2.365 147 W HA 0.372 5.031 4.660 -0.002 0.000 0.316 147 W C 0.075 176.583 176.519 -0.019 0.000 1.164 147 W CA -0.366 56.987 57.345 0.013 0.000 1.204 147 W CB 1.088 30.572 29.460 0.040 0.000 1.213 147 W HN 0.211 nan 8.180 nan 0.000 0.539 148 K N 2.380 122.922 120.400 0.238 0.000 2.397 148 K HA 0.596 4.915 4.320 -0.002 0.000 0.253 148 K C -1.438 175.151 176.600 -0.018 0.000 0.932 148 K CA -1.037 55.289 56.287 0.066 0.000 0.795 148 K CB 2.511 35.011 32.500 -0.000 0.000 1.159 148 K HN 0.129 nan 8.250 nan 0.000 0.424 149 V N 3.225 123.051 119.914 -0.147 0.000 2.376 149 V HA 0.117 4.236 4.120 -0.002 0.000 0.287 149 V C -0.419 175.483 176.094 -0.320 0.000 1.015 149 V CA -0.631 61.435 62.300 -0.390 0.000 0.834 149 V CB 1.192 32.718 31.823 -0.494 0.000 1.001 149 V HN 0.878 nan 8.190 nan 0.000 0.428 150 D N 4.108 124.328 120.400 -0.301 0.000 2.772 150 D HA -0.245 4.393 4.640 -0.002 0.000 0.233 150 D C 1.127 177.364 176.300 -0.106 0.000 1.143 150 D CA 1.399 55.303 54.000 -0.160 0.000 0.700 150 D CB -0.954 39.809 40.800 -0.062 0.000 1.076 150 D HN 1.017 nan 8.370 nan 0.000 0.430 151 N N -2.375 116.261 118.700 -0.108 0.000 2.936 151 N HA -0.290 4.449 4.740 -0.002 0.000 0.236 151 N C 0.050 175.527 175.510 -0.056 0.000 0.930 151 N CA 0.991 54.000 53.050 -0.069 0.000 0.966 151 N CB -0.810 37.645 38.487 -0.052 0.000 1.090 151 N HN 0.441 nan 8.380 nan 0.000 0.592 152 A N 1.370 124.147 122.820 -0.072 0.000 2.354 152 A HA 0.446 4.765 4.320 -0.002 0.000 0.281 152 A C 0.221 177.782 177.584 -0.038 0.000 1.174 152 A CA -0.261 51.743 52.037 -0.054 0.000 0.828 152 A CB 0.640 19.599 19.000 -0.069 0.000 1.099 152 A HN 0.301 nan 8.150 nan 0.000 0.516 153 L N 3.103 124.318 121.223 -0.014 0.000 2.477 153 L HA 0.129 4.467 4.340 -0.002 0.000 0.272 153 L C 0.305 177.189 176.870 0.024 0.000 1.157 153 L CA 0.772 55.619 54.840 0.012 0.000 0.889 153 L CB 0.215 42.279 42.059 0.008 0.000 1.158 153 L HN 0.696 nan 8.230 nan 0.000 0.473 154 Q N 3.138 122.976 119.800 0.064 0.000 2.212 154 Q HA 0.691 5.029 4.340 -0.002 0.000 0.238 154 Q C -0.452 175.597 176.000 0.081 0.000 0.955 154 Q CA -0.366 55.477 55.803 0.067 0.000 0.906 154 Q CB 1.663 30.462 28.738 0.101 0.000 1.215 154 Q HN 0.738 nan 8.270 nan 0.000 0.478 155 S N -2.640 113.096 115.700 0.060 0.000 2.560 155 S HA 0.535 5.003 4.470 -0.002 0.000 0.283 155 S C 0.298 174.923 174.600 0.041 0.000 1.141 155 S CA -0.058 58.177 58.200 0.059 0.000 0.902 155 S CB 1.191 64.416 63.200 0.042 0.000 1.104 155 S HN 1.034 nan 8.310 nan 0.000 0.454 156 G N 2.735 111.563 108.800 0.046 0.000 2.184 156 G HA2 -0.311 3.648 3.960 -0.002 0.000 0.264 156 G HA3 -0.311 3.648 3.960 -0.002 0.000 0.264 156 G C 0.187 175.098 174.900 0.019 0.000 0.975 156 G CA 0.567 45.686 45.100 0.031 0.000 0.642 156 G HN 1.620 nan 8.290 nan 0.000 0.536 157 N N 0.150 118.856 118.700 0.010 0.000 2.275 157 N HA 0.390 5.129 4.740 -0.002 0.000 0.236 157 N C 0.267 175.742 175.510 -0.058 0.000 1.154 157 N CA 0.580 53.615 53.050 -0.025 0.000 0.866 157 N CB 0.296 38.759 38.487 -0.040 0.000 1.093 157 N HN 0.911 nan 8.380 nan 0.000 0.515 158 S N -1.144 114.553 115.700 -0.005 0.000 2.627 158 S HA 0.591 5.060 4.470 -0.002 0.000 0.283 158 S C -1.094 173.550 174.600 0.074 0.000 1.127 158 S CA -0.847 57.361 58.200 0.014 0.000 0.863 158 S CB 2.314 65.573 63.200 0.099 0.000 1.121 158 S HN 0.102 nan 8.310 nan 0.000 0.479 159 Q N 0.359 120.217 119.800 0.096 0.000 2.285 159 Q HA 0.413 4.752 4.340 -0.002 0.000 0.269 159 Q C -1.305 174.771 176.000 0.127 0.000 1.030 159 Q CA -0.417 55.442 55.803 0.093 0.000 0.788 159 Q CB 2.671 31.443 28.738 0.057 0.000 1.266 159 Q HN 0.728 nan 8.270 nan 0.000 0.438 160 E N 0.762 121.033 120.200 0.118 0.000 2.250 160 E HA 0.561 4.910 4.350 -0.002 0.000 0.269 160 E C -0.860 175.800 176.600 0.100 0.000 1.018 160 E CA -0.518 55.956 56.400 0.123 0.000 0.873 160 E CB 1.914 31.681 29.700 0.112 0.000 1.134 160 E HN 0.284 nan 8.360 nan 0.000 0.403 161 S N 1.408 117.174 115.700 0.110 0.000 2.689 161 S HA 0.303 4.771 4.470 -0.002 0.000 0.274 161 S C -1.628 173.043 174.600 0.118 0.000 1.176 161 S CA -0.687 57.571 58.200 0.097 0.000 1.014 161 S CB 1.329 64.579 63.200 0.083 0.000 1.071 161 S HN 0.283 nan 8.310 nan 0.000 0.478 162 V N 5.371 125.352 119.914 0.112 0.000 2.581 162 V HA 0.844 4.962 4.120 -0.002 0.000 0.303 162 V C 0.348 176.516 176.094 0.122 0.000 1.041 162 V CA -0.032 62.350 62.300 0.137 0.000 0.907 162 V CB 1.807 33.710 31.823 0.134 0.000 0.994 162 V HN 1.066 nan 8.190 nan 0.000 0.442 163 T N 3.222 117.857 114.554 0.135 0.000 2.816 163 T HA 0.479 4.827 4.350 -0.002 0.000 0.282 163 T C -0.008 174.790 174.700 0.163 0.000 0.993 163 T CA -0.601 61.566 62.100 0.112 0.000 0.994 163 T CB 0.955 69.867 68.868 0.073 0.000 1.025 163 T HN 0.714 nan 8.240 nan 0.000 0.529 164 E N 0.889 121.153 120.200 0.106 0.000 2.373 164 E HA 0.090 4.438 4.350 -0.002 0.000 0.263 164 E C 0.205 176.810 176.600 0.009 0.000 1.073 164 E CA -0.269 56.198 56.400 0.113 0.000 0.894 164 E CB 0.646 30.382 29.700 0.060 0.000 1.008 164 E HN 0.720 nan 8.360 nan 0.000 0.420 165 Q N 1.512 121.264 119.800 -0.080 0.000 2.286 165 Q HA -0.095 4.243 4.340 -0.002 0.000 0.290 165 Q C -0.543 175.317 176.000 -0.234 0.000 1.049 165 Q CA 0.217 55.753 55.803 -0.446 0.000 0.923 165 Q CB 0.509 28.988 28.738 -0.432 0.000 1.183 165 Q HN 0.244 nan 8.270 nan 0.000 0.383 166 D N 1.159 121.405 120.400 -0.256 0.000 2.264 166 D HA 0.042 4.680 4.640 -0.002 0.000 0.250 166 D C 0.648 176.875 176.300 -0.121 0.000 1.113 166 D CA 0.029 53.943 54.000 -0.142 0.000 0.871 166 D CB 1.296 42.023 40.800 -0.123 0.000 1.167 166 D HN 0.594 nan 8.370 nan 0.000 0.447 167 S N 3.204 118.862 115.700 -0.070 0.000 2.453 167 S HA -0.090 4.378 4.470 -0.002 0.000 0.231 167 S C 1.461 176.033 174.600 -0.047 0.000 1.005 167 S CA 0.534 58.704 58.200 -0.049 0.000 0.949 167 S CB -0.025 63.166 63.200 -0.015 0.000 0.774 167 S HN 0.468 nan 8.310 nan 0.000 0.510 168 K N 1.415 121.787 120.400 -0.046 0.000 2.148 168 K HA -0.067 4.252 4.320 -0.002 0.000 0.204 168 K C 0.932 177.505 176.600 -0.045 0.000 1.050 168 K CA 1.529 57.794 56.287 -0.036 0.000 0.942 168 K CB -0.102 32.382 32.500 -0.027 0.000 0.724 168 K HN 0.687 nan 8.250 nan 0.000 0.446 169 D N -2.668 117.693 120.400 -0.066 0.000 2.516 169 D HA 0.047 4.686 4.640 -0.002 0.000 0.241 169 D C -0.222 176.010 176.300 -0.113 0.000 1.246 169 D CA -0.147 53.812 54.000 -0.070 0.000 0.808 169 D CB 0.408 41.180 40.800 -0.046 0.000 1.147 169 D HN -0.149 nan 8.370 nan 0.000 0.527 170 S N -0.391 115.218 115.700 -0.152 0.000 3.635 170 S HA -0.140 4.328 4.470 -0.002 0.000 0.328 170 S C 0.409 174.840 174.600 -0.281 0.000 1.135 170 S CA 1.057 59.121 58.200 -0.226 0.000 0.942 170 S CB -2.444 60.613 63.200 -0.238 0.000 0.930 170 S HN 0.881 nan 8.310 nan 0.000 0.512 171 T N -1.692 112.696 114.554 -0.276 0.000 2.905 171 T HA 0.824 5.173 4.350 -0.002 0.000 0.283 171 T C -0.430 173.934 174.700 -0.559 0.000 1.031 171 T CA -0.759 61.179 62.100 -0.269 0.000 1.002 171 T CB 1.276 70.077 68.868 -0.111 0.000 1.200 171 T HN 0.152 nan 8.240 nan 0.000 0.560 172 Y N -0.847 119.210 120.300 -0.404 0.000 2.630 172 Y HA 0.709 5.257 4.550 -0.003 0.000 0.337 172 Y C 0.361 175.830 175.900 -0.719 0.000 1.051 172 Y CA -0.963 56.808 58.100 -0.548 0.000 1.121 172 Y CB 2.533 40.592 38.460 -0.668 0.000 1.299 172 Y HN 0.732 nan 8.280 nan 0.000 0.498 173 S N 1.514 117.136 115.700 -0.131 0.000 2.541 173 S HA 0.642 5.111 4.470 -0.002 0.000 0.280 173 S C -1.732 173.052 174.600 0.307 0.000 1.112 173 S CA -0.713 57.573 58.200 0.144 0.000 0.925 173 S CB 1.594 64.867 63.200 0.123 0.000 1.067 173 S HN 0.560 nan 8.310 nan 0.000 0.479 174 L N 1.941 123.446 121.223 0.470 0.000 2.386 174 L HA 0.774 5.113 4.340 -0.002 0.000 0.271 174 L C -0.744 176.266 176.870 0.233 0.000 0.993 174 L CA -0.176 54.863 54.840 0.332 0.000 0.819 174 L CB 2.031 44.301 42.059 0.352 0.000 1.294 174 L HN 0.639 nan 8.230 nan 0.000 0.414 175 S N 2.264 118.079 115.700 0.191 0.000 2.552 175 S HA 0.550 5.018 4.470 -0.002 0.000 0.314 175 S C -0.958 173.759 174.600 0.195 0.000 1.099 175 S CA -0.345 57.967 58.200 0.188 0.000 1.070 175 S CB 1.380 64.672 63.200 0.152 0.000 0.998 175 S HN 0.628 nan 8.310 nan 0.000 0.474 176 S N 3.160 119.011 115.700 0.251 0.000 2.473 176 S HA 0.720 5.188 4.470 -0.002 0.000 0.307 176 S C -0.879 174.003 174.600 0.470 0.000 1.094 176 S CA -0.372 58.034 58.200 0.344 0.000 1.070 176 S CB 1.102 64.510 63.200 0.345 0.000 1.019 176 S HN 0.701 nan 8.310 nan 0.000 0.480 177 T N 4.773 119.525 114.554 0.329 0.000 2.841 177 T HA 0.458 4.807 4.350 -0.002 0.000 0.285 177 T C -1.134 173.527 174.700 -0.065 0.000 0.991 177 T CA -0.425 61.772 62.100 0.162 0.000 0.966 177 T CB 1.168 70.084 68.868 0.079 0.000 0.962 177 T HN 0.489 nan 8.240 nan 0.000 0.438 178 L N 3.856 124.833 121.223 -0.409 0.000 2.287 178 L HA 0.624 4.963 4.340 -0.002 0.000 0.287 178 L C -0.364 176.296 176.870 -0.350 0.000 1.022 178 L CA 0.162 54.622 54.840 -0.633 0.000 0.814 178 L CB 1.119 42.345 42.059 -1.388 0.000 1.217 178 L HN 0.600 nan 8.230 nan 0.000 0.420 179 T N 6.579 121.003 114.554 -0.218 0.000 2.779 179 T HA 0.696 5.044 4.350 -0.002 0.000 0.280 179 T C -0.376 174.263 174.700 -0.103 0.000 0.987 179 T CA -0.332 61.681 62.100 -0.147 0.000 0.966 179 T CB 0.828 69.638 68.868 -0.096 0.000 0.933 179 T HN 0.456 nan 8.240 nan 0.000 0.442 180 L N 1.757 122.929 121.223 -0.085 0.000 2.359 180 L HA 0.642 4.980 4.340 -0.002 0.000 0.256 180 L C 0.498 177.366 176.870 -0.005 0.000 1.026 180 L CA -1.263 53.571 54.840 -0.011 0.000 0.828 180 L CB 2.256 44.357 42.059 0.070 0.000 1.406 180 L HN 0.676 nan 8.230 nan 0.000 0.413 181 S N -0.723 115.001 115.700 0.040 0.000 2.632 181 S HA 0.189 4.658 4.470 -0.002 0.000 0.267 181 S C 0.756 175.409 174.600 0.089 0.000 1.276 181 S CA -0.542 57.681 58.200 0.039 0.000 0.998 181 S CB 1.572 64.798 63.200 0.043 0.000 0.953 181 S HN 0.755 nan 8.310 nan 0.000 0.547 182 K N 0.871 121.314 120.400 0.072 0.000 2.032 182 K HA -0.166 4.153 4.320 -0.002 0.000 0.209 182 K C 2.201 178.907 176.600 0.177 0.000 1.048 182 K CA 1.452 57.818 56.287 0.132 0.000 0.927 182 K CB -0.901 31.647 32.500 0.080 0.000 0.712 182 K HN 0.776 nan 8.250 nan 0.000 0.441 183 A N 1.071 123.959 122.820 0.113 0.000 1.902 183 A HA -0.230 4.089 4.320 -0.002 0.000 0.217 183 A C 1.837 179.489 177.584 0.112 0.000 1.181 183 A CA 2.185 54.276 52.037 0.091 0.000 0.623 183 A CB -0.773 18.262 19.000 0.058 0.000 0.818 183 A HN 0.621 nan 8.150 nan 0.000 0.443 184 D N -2.429 118.057 120.400 0.143 0.000 2.144 184 D HA -0.182 4.457 4.640 -0.002 0.000 0.200 184 D C 1.720 178.205 176.300 0.308 0.000 0.978 184 D CA 1.229 55.343 54.000 0.190 0.000 0.833 184 D CB -0.203 40.696 40.800 0.166 0.000 0.961 184 D HN 0.494 nan 8.370 nan 0.000 0.470 185 Y N 1.367 121.762 120.300 0.159 0.000 2.200 185 Y HA -0.029 4.520 4.550 -0.002 0.000 0.290 185 Y C 1.614 177.660 175.900 0.242 0.000 1.137 185 Y CA 1.497 59.716 58.100 0.198 0.000 1.163 185 Y CB -0.134 38.351 38.460 0.043 0.000 0.988 185 Y HN 0.002 nan 8.280 nan 0.000 0.518 186 E N 0.288 120.524 120.200 0.059 0.000 2.511 186 E HA -0.084 4.264 4.350 -0.002 0.000 0.196 186 E C 0.955 177.516 176.600 -0.065 0.000 1.066 186 E CA 0.495 56.860 56.400 -0.060 0.000 0.871 186 E CB -0.042 29.673 29.700 0.026 0.000 0.863 186 E HN 0.584 nan 8.360 nan 0.000 0.520 187 K N 0.121 120.481 120.400 -0.067 0.000 2.498 187 K HA 0.143 4.462 4.320 -0.002 0.000 0.207 187 K C -0.224 176.050 176.600 -0.543 0.000 1.033 187 K CA -0.079 56.061 56.287 -0.245 0.000 1.138 187 K CB 0.366 32.714 32.500 -0.254 0.000 0.860 187 K HN -0.029 nan 8.250 nan 0.000 0.490 188 H N -0.134 118.897 119.070 -0.065 0.000 3.016 188 H HA 0.215 4.770 4.556 -0.003 0.000 0.362 188 H C -0.535 174.699 175.328 -0.157 0.000 1.233 188 H CA -0.829 55.136 56.048 -0.139 0.000 1.124 188 H CB 2.488 32.124 29.762 -0.210 0.000 1.850 188 H HN -0.038 nan 8.280 nan 0.000 0.549 189 K N 0.838 121.180 120.400 -0.096 0.000 2.309 189 K HA 0.195 4.514 4.320 -0.002 0.000 0.210 189 K C -0.132 176.355 176.600 -0.189 0.000 1.114 189 K CA 0.342 56.579 56.287 -0.084 0.000 0.912 189 K CB 0.714 33.182 32.500 -0.053 0.000 1.198 189 K HN 0.201 nan 8.250 nan 0.000 0.471 190 V N 3.367 123.105 119.914 -0.295 0.000 2.387 190 V HA 0.120 4.238 4.120 -0.002 0.000 0.260 190 V C -0.949 174.813 176.094 -0.554 0.000 1.054 190 V CA -0.189 61.919 62.300 -0.320 0.000 0.967 190 V CB -0.225 31.483 31.823 -0.192 0.000 1.036 190 V HN 0.153 nan 8.190 nan 0.000 0.481 191 Y N 3.535 123.569 120.300 -0.443 0.000 2.369 191 Y HA 0.673 5.222 4.550 -0.002 0.000 0.337 191 Y C 0.492 176.293 175.900 -0.165 0.000 0.961 191 Y CA -0.270 57.626 58.100 -0.340 0.000 1.186 191 Y CB 1.481 39.575 38.460 -0.611 0.000 1.139 191 Y HN 0.707 nan 8.280 nan 0.000 0.494 192 A N 2.065 124.942 122.820 0.094 0.000 2.374 192 A HA 0.678 4.996 4.320 -0.002 0.000 0.317 192 A C -1.270 176.341 177.584 0.044 0.000 1.094 192 A CA -0.710 51.368 52.037 0.068 0.000 0.765 192 A CB 1.122 20.110 19.000 -0.020 0.000 1.268 192 A HN 0.807 nan 8.150 nan 0.000 0.438 193 c N 2.109 120.623 118.600 -0.143 0.000 2.321 193 c HA 0.607 5.176 4.570 -0.002 0.000 0.323 193 c C -0.149 173.761 174.090 -0.300 0.000 1.191 193 c CA -0.412 55.645 56.329 -0.453 0.000 1.455 193 c CB -0.761 41.379 42.510 -0.616 0.000 2.083 193 c HN 0.898 nan 8.230 nan 0.000 0.442 194 E N 4.415 124.455 120.200 -0.266 0.000 2.146 194 E HA 0.519 4.868 4.350 -0.002 0.000 0.282 194 E C -1.097 175.384 176.600 -0.199 0.000 0.989 194 E CA -0.248 56.041 56.400 -0.185 0.000 0.799 194 E CB 1.210 30.835 29.700 -0.125 0.000 1.088 194 E HN 0.635 nan 8.360 nan 0.000 0.397 195 V N 4.467 124.274 119.914 -0.178 0.000 2.384 195 V HA 0.278 4.397 4.120 -0.002 0.000 0.287 195 V C -0.104 175.917 176.094 -0.121 0.000 1.020 195 V CA -0.573 61.622 62.300 -0.174 0.000 0.850 195 V CB 1.795 33.492 31.823 -0.210 0.000 0.987 195 V HN 0.710 nan 8.190 nan 0.000 0.436 196 T N 5.044 119.538 114.554 -0.101 0.000 2.797 196 T HA 0.565 4.914 4.350 -0.002 0.000 0.279 196 T C -0.748 173.943 174.700 -0.015 0.000 0.991 196 T CA -0.294 61.770 62.100 -0.060 0.000 0.979 196 T CB 0.555 69.386 68.868 -0.062 0.000 0.943 196 T HN 0.774 nan 8.240 nan 0.000 0.444 197 H N 1.561 120.559 119.070 -0.120 0.000 3.079 197 H HA 0.163 4.718 4.556 -0.002 0.000 0.356 197 H C 0.506 175.797 175.328 -0.062 0.000 1.221 197 H CA -0.446 55.534 56.048 -0.114 0.000 1.185 197 H CB 2.010 31.673 29.762 -0.165 0.000 1.882 197 H HN 0.679 nan 8.280 nan 0.000 0.543 198 Q N 2.288 121.765 119.800 -0.537 0.000 2.248 198 Q HA -0.071 4.267 4.340 -0.002 0.000 0.208 198 Q C 1.292 177.269 176.000 -0.039 0.000 0.984 198 Q CA 2.053 57.695 55.803 -0.268 0.000 0.875 198 Q CB -0.216 28.333 28.738 -0.315 0.000 0.910 198 Q HN 0.758 nan 8.270 nan 0.000 0.433 199 G N -0.105 108.806 108.800 0.185 0.000 3.026 199 G HA2 0.189 4.147 3.960 -0.002 0.000 0.208 199 G HA3 0.189 4.147 3.960 -0.002 0.000 0.208 199 G C -0.067 174.911 174.900 0.129 0.000 1.169 199 G CA -0.245 44.983 45.100 0.214 0.000 0.788 199 G HN 0.177 nan 8.290 nan 0.000 0.533 200 L N 0.448 121.727 121.223 0.092 0.000 2.325 200 L HA 0.280 4.618 4.340 -0.002 0.000 0.281 200 L C 1.238 178.113 176.870 0.008 0.000 1.004 200 L CA -0.647 54.213 54.840 0.035 0.000 0.823 200 L CB 2.037 44.106 42.059 0.016 0.000 1.236 200 L HN -0.025 nan 8.230 nan 0.000 0.415 201 S N 0.743 116.444 115.700 0.001 0.000 2.359 201 S HA -0.078 4.390 4.470 -0.002 0.000 0.224 201 S C 0.665 175.256 174.600 -0.015 0.000 1.035 201 S CA 1.103 59.299 58.200 -0.006 0.000 1.018 201 S CB 0.055 63.251 63.200 -0.007 0.000 0.876 201 S HN 0.678 nan 8.310 nan 0.000 0.448 202 S N 0.564 116.251 115.700 -0.020 0.000 2.570 202 S HA 0.520 4.988 4.470 -0.002 0.000 0.286 202 S C -2.873 171.705 174.600 -0.037 0.000 1.099 202 S CA -1.241 56.943 58.200 -0.028 0.000 0.913 202 S CB 1.654 64.837 63.200 -0.028 0.000 1.085 202 S HN -0.027 nan 8.310 nan 0.000 0.480 203 P HA 0.128 nan 4.420 nan 0.000 0.265 203 P C -1.141 176.117 177.300 -0.069 0.000 1.193 203 P CA -0.130 62.935 63.100 -0.059 0.000 0.765 203 P CB 0.335 31.999 31.700 -0.061 0.000 0.823 204 V N 4.411 124.272 119.914 -0.088 0.000 2.439 204 V HA 0.262 4.380 4.120 -0.002 0.000 0.282 204 V C 0.338 176.362 176.094 -0.117 0.000 1.039 204 V CA 0.157 62.396 62.300 -0.101 0.000 0.913 204 V CB 1.422 33.174 31.823 -0.118 0.000 0.983 204 V HN 0.531 nan 8.190 nan 0.000 0.460 205 T N 5.843 120.336 114.554 -0.102 0.000 2.792 205 T HA 0.509 4.858 4.350 -0.002 0.000 0.280 205 T C -0.476 174.170 174.700 -0.091 0.000 0.990 205 T CA -0.836 61.204 62.100 -0.101 0.000 0.960 205 T CB 1.151 69.973 68.868 -0.077 0.000 0.939 205 T HN 0.360 nan 8.240 nan 0.000 0.439 206 K N 2.583 122.926 120.400 -0.095 0.000 2.345 206 K HA 0.762 5.080 4.320 -0.002 0.000 0.255 206 K C -0.372 176.237 176.600 0.015 0.000 0.934 206 K CA -0.679 55.574 56.287 -0.058 0.000 0.801 206 K CB 1.938 34.379 32.500 -0.098 0.000 1.137 206 K HN 0.829 nan 8.250 nan 0.000 0.424 207 S N 1.061 116.804 115.700 0.071 0.000 2.705 207 S HA 0.857 5.326 4.470 -0.002 0.000 0.280 207 S C -0.906 173.846 174.600 0.252 0.000 1.174 207 S CA -0.956 57.322 58.200 0.130 0.000 0.823 207 S CB 1.368 64.579 63.200 0.018 0.000 1.162 207 S HN 0.492 nan 8.310 nan 0.000 0.487 208 F N -1.263 118.772 119.950 0.142 0.000 2.693 208 F HA 0.712 5.238 4.527 -0.002 0.000 0.309 208 F C -1.773 174.135 175.800 0.180 0.000 1.129 208 F CA -1.021 57.064 58.000 0.141 0.000 0.948 208 F CB 0.964 40.054 39.000 0.150 0.000 1.315 208 F HN 0.486 nan 8.300 nan 0.000 0.447 209 N N 2.153 121.018 118.700 0.274 0.000 2.408 209 N HA 0.286 5.025 4.740 -0.002 0.000 0.280 209 N C -0.906 174.813 175.510 0.348 0.000 1.002 209 N CA -0.644 52.504 53.050 0.163 0.000 0.907 209 N CB 2.133 40.689 38.487 0.115 0.000 1.161 209 N HN 0.751 nan 8.380 nan 0.000 0.488 210 R N 0.794 121.465 120.500 0.285 0.000 2.623 210 R HA 0.203 4.542 4.340 -0.002 0.000 0.271 210 R C 0.961 177.368 176.300 0.179 0.000 1.043 210 R CA 1.285 57.567 56.100 0.303 0.000 1.083 210 R CB 0.047 30.395 30.300 0.079 0.000 0.974 210 R HN 0.811 nan 8.270 nan 0.000 0.436 211 G N 3.128 112.033 108.800 0.176 0.000 2.241 211 G HA2 -0.293 3.665 3.960 -0.002 0.000 0.244 211 G HA3 -0.293 3.665 3.960 -0.002 0.000 0.244 211 G C 0.398 175.366 174.900 0.113 0.000 0.998 211 G CA 0.428 45.596 45.100 0.114 0.000 0.621 211 G HN 0.676 nan 8.290 nan 0.000 0.519 212 E N 0.158 120.449 120.200 0.152 0.000 2.499 212 E HA 0.463 4.811 4.350 -0.002 0.000 0.207 212 E C 0.425 177.102 176.600 0.129 0.000 1.034 212 E CA -0.111 56.368 56.400 0.131 0.000 1.098 212 E CB 0.134 29.916 29.700 0.136 0.000 1.148 212 E HN 0.537 nan 8.360 nan 0.000 0.447 213 C N 0.000 119.365 119.300 0.108 0.000 2.653 213 C HA 0.000 4.459 4.460 -0.002 0.000 0.325 213 C CA 0.000 59.053 59.018 0.059 0.000 1.963 213 C CB 0.000 27.740 27.740 0.000 0.000 2.134 213 C HN 0.000 nan 8.230 nan 0.000 0.568