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 1z7q_1_C DATA FIRST_RESID 3 DATA SEQUENCE SRRYDSRTTI FSPEGRLYQV EYALESISHA GTAIGIMASD GIVLAAERKV DATA SEQUENCE TSTLLEQDTS TEKLYKLNDK IAVAVAGLTA DAEILINTAR IHAQNYLKTY DATA SEQUENCE NEDIPVEILV RRLSDIKQGY TQHGGLRPFG VSFIYAGYDD RYGYQLYTSN DATA SEQUENCE PSGNYTGWKA ISVGANTSAA QTLLQMDYKD DMKVDDAIEL ALKTLSKTTD DATA SEQUENCE SSALTYDRLE FATIRKGAND GEVYQKIFKP QEIKDILVKT GIT 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 3 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.545 174.600 -0.092 0.000 1.055 3 S CA 0.000 58.166 58.200 -0.057 0.000 1.107 3 S CB 0.000 63.170 63.200 -0.050 0.000 0.593 4 R N 1.668 122.102 120.500 -0.110 0.000 2.582 4 R HA -0.195 4.145 4.340 -0.001 0.000 0.225 4 R C -0.858 175.267 176.300 -0.292 0.000 1.110 4 R CA 0.807 56.799 56.100 -0.180 0.000 1.084 4 R CB -0.383 29.810 30.300 -0.178 0.000 2.842 4 R HN 0.615 nan 8.270 nan 0.000 0.411 5 R N 4.288 124.614 120.500 -0.290 0.000 2.854 5 R HA 0.255 4.595 4.340 -0.001 0.000 0.271 5 R C -0.706 175.371 176.300 -0.372 0.000 0.996 5 R CA -0.589 55.312 56.100 -0.332 0.000 0.961 5 R CB 0.670 30.871 30.300 -0.165 0.000 1.182 5 R HN 0.479 nan 8.270 nan 0.000 0.479 6 Y N 0.730 121.029 120.300 -0.001 0.000 2.537 6 Y HA 0.129 4.678 4.550 -0.001 0.000 0.303 6 Y C 0.472 176.437 175.900 0.107 0.000 1.176 6 Y CA -0.133 58.010 58.100 0.072 0.000 1.273 6 Y CB 0.187 38.735 38.460 0.146 0.000 1.110 6 Y HN 0.568 nan 8.280 nan 0.000 0.518 7 D N -2.178 118.288 120.400 0.110 0.000 2.388 7 D HA -0.013 4.627 4.640 -0.001 0.000 0.221 7 D C 1.262 177.607 176.300 0.075 0.000 1.133 7 D CA 0.391 54.444 54.000 0.088 0.000 0.831 7 D CB -0.439 40.375 40.800 0.024 0.000 0.962 7 D HN 0.213 nan 8.370 nan 0.000 0.502 8 S N 0.004 115.741 115.700 0.061 0.000 2.481 8 S HA -0.050 4.420 4.470 -0.001 0.000 0.231 8 S C 1.032 175.653 174.600 0.035 0.000 0.996 8 S CA -0.011 58.215 58.200 0.044 0.000 0.942 8 S CB -0.198 63.016 63.200 0.023 0.000 0.768 8 S HN 0.598 nan 8.310 nan 0.000 0.520 9 R N -1.179 119.337 120.500 0.026 0.000 2.764 9 R HA 0.334 4.674 4.340 -0.001 0.000 0.276 9 R C -0.059 176.221 176.300 -0.033 0.000 1.021 9 R CA -0.215 55.885 56.100 -0.000 0.000 0.870 9 R CB -0.315 29.982 30.300 -0.006 0.000 1.293 9 R HN -0.000 nan 8.270 nan 0.000 0.469 10 T N -2.051 112.472 114.554 -0.052 0.000 3.014 10 T HA -0.015 4.335 4.350 -0.001 0.000 0.263 10 T C 1.168 175.778 174.700 -0.150 0.000 1.078 10 T CA 1.173 63.217 62.100 -0.093 0.000 1.135 10 T CB -0.208 68.622 68.868 -0.063 0.000 0.895 10 T HN 0.605 nan 8.240 nan 0.000 0.480 11 T N 2.402 116.886 114.554 -0.116 0.000 3.380 11 T HA 0.367 4.716 4.350 -0.001 0.000 0.250 11 T C 0.205 174.816 174.700 -0.148 0.000 1.082 11 T CA 0.227 62.244 62.100 -0.138 0.000 0.968 11 T CB -0.677 68.141 68.868 -0.084 0.000 1.027 11 T HN 0.447 nan 8.240 nan 0.000 0.575 12 I N 0.892 121.361 120.570 -0.169 0.000 2.548 12 I HA 0.350 4.520 4.170 -0.001 0.000 0.287 12 I C -1.010 175.042 176.117 -0.107 0.000 1.103 12 I CA -0.992 60.253 61.300 -0.091 0.000 1.049 12 I CB 1.865 39.894 38.000 0.048 0.000 1.232 12 I HN -0.028 nan 8.210 nan 0.000 0.429 13 F N 4.022 123.953 119.950 -0.031 0.000 2.412 13 F HA 0.252 4.779 4.527 -0.001 0.000 0.348 13 F C 1.232 176.952 175.800 -0.133 0.000 1.102 13 F CA -0.163 57.788 58.000 -0.081 0.000 1.196 13 F CB 1.394 40.338 39.000 -0.094 0.000 1.144 13 F HN 0.459 nan 8.300 nan 0.000 0.541 14 S N 3.546 119.310 115.700 0.106 0.000 2.632 14 S HA 0.318 4.787 4.470 -0.001 0.000 0.267 14 S C -1.936 172.532 174.600 -0.221 0.000 1.276 14 S CA -1.149 56.977 58.200 -0.124 0.000 0.998 14 S CB 1.205 64.558 63.200 0.254 0.000 0.953 14 S HN 0.397 nan 8.310 nan 0.000 0.547 15 P HA -0.094 nan 4.420 nan 0.000 0.221 15 P C 0.542 177.767 177.300 -0.125 0.000 1.141 15 P CA 1.279 64.238 63.100 -0.234 0.000 0.794 15 P CB 0.027 31.612 31.700 -0.192 0.000 0.764 16 E N -2.019 118.136 120.200 -0.076 0.000 2.501 16 E HA 0.252 4.601 4.350 -0.001 0.000 0.200 16 E C 0.727 177.273 176.600 -0.090 0.000 1.016 16 E CA 0.043 56.407 56.400 -0.059 0.000 0.921 16 E CB -0.222 29.477 29.700 -0.000 0.000 1.034 16 E HN 0.064 nan 8.360 nan 0.000 0.468 17 G N 2.339 111.071 108.800 -0.113 0.000 2.225 17 G HA2 -0.261 3.698 3.960 -0.001 0.000 0.264 17 G HA3 -0.261 3.698 3.960 -0.001 0.000 0.264 17 G C -0.065 174.867 174.900 0.054 0.000 1.060 17 G CA -0.036 44.970 45.100 -0.156 0.000 0.833 17 G HN 0.016 nan 8.290 nan 0.000 0.498 18 R N -0.771 119.730 120.500 0.001 0.000 2.598 18 R HA 0.628 4.968 4.340 -0.001 0.000 0.279 18 R C 0.684 176.803 176.300 -0.302 0.000 0.984 18 R CA -0.937 55.011 56.100 -0.252 0.000 0.999 18 R CB 0.989 30.911 30.300 -0.630 0.000 1.114 18 R HN 0.211 nan 8.270 nan 0.000 0.493 19 L N 2.920 123.915 121.223 -0.379 0.000 3.141 19 L HA 0.189 4.529 4.340 -0.001 0.000 0.263 19 L C 0.474 177.139 176.870 -0.342 0.000 1.312 19 L CA -0.307 54.343 54.840 -0.316 0.000 1.012 19 L CB -0.199 41.720 42.059 -0.232 0.000 1.408 19 L HN 0.564 nan 8.230 nan 0.000 0.559 20 Y N -0.228 119.960 120.300 -0.186 0.000 2.340 20 Y HA -0.505 4.045 4.550 -0.001 0.000 0.229 20 Y C 2.694 178.213 175.900 -0.635 0.000 1.352 20 Y CA 2.061 59.894 58.100 -0.444 0.000 0.977 20 Y CB -0.772 37.405 38.460 -0.472 0.000 0.765 20 Y HN 0.362 nan 8.280 nan 0.000 0.538 21 Q N -0.176 119.445 119.800 -0.298 0.000 2.156 21 Q HA -0.197 4.143 4.340 -0.001 0.000 0.211 21 Q C 2.446 178.381 176.000 -0.109 0.000 0.995 21 Q CA 1.993 57.681 55.803 -0.193 0.000 0.877 21 Q CB -0.827 27.867 28.738 -0.074 0.000 0.920 21 Q HN 0.521 nan 8.270 nan 0.000 0.416 22 V N 0.536 120.382 119.914 -0.113 0.000 2.379 22 V HA -0.196 3.923 4.120 -0.001 0.000 0.245 22 V C 2.147 178.228 176.094 -0.021 0.000 1.044 22 V CA 1.628 63.899 62.300 -0.048 0.000 1.036 22 V CB -0.459 31.331 31.823 -0.055 0.000 0.664 22 V HN 0.355 nan 8.190 nan 0.000 0.453 23 E N -0.566 119.593 120.200 -0.068 0.000 2.077 23 E HA -0.220 4.130 4.350 -0.001 0.000 0.193 23 E C 2.257 178.957 176.600 0.167 0.000 0.989 23 E CA 1.600 58.012 56.400 0.021 0.000 0.800 23 E CB -0.193 29.512 29.700 0.009 0.000 0.746 23 E HN 0.635 nan 8.360 nan 0.000 0.452 24 Y N 0.298 120.641 120.300 0.072 0.000 2.224 24 Y HA -0.159 4.391 4.550 -0.001 0.000 0.289 24 Y C 2.332 178.244 175.900 0.020 0.000 1.146 24 Y CA 0.690 58.821 58.100 0.051 0.000 1.182 24 Y CB -1.173 37.324 38.460 0.061 0.000 0.983 24 Y HN 0.047 nan 8.280 nan 0.000 0.524 25 A N 0.053 122.976 122.820 0.171 0.000 1.902 25 A HA -0.157 4.163 4.320 -0.001 0.000 0.217 25 A C 2.348 179.964 177.584 0.054 0.000 1.181 25 A CA 1.377 53.468 52.037 0.090 0.000 0.623 25 A CB -1.194 17.843 19.000 0.063 0.000 0.818 25 A HN 0.438 nan 8.150 nan 0.000 0.443 26 L N -0.631 120.626 121.223 0.057 0.000 2.349 26 L HA -0.183 4.157 4.340 -0.001 0.000 0.220 26 L C 2.441 179.313 176.870 0.004 0.000 1.130 26 L CA 1.577 56.436 54.840 0.031 0.000 0.791 26 L CB -0.147 41.937 42.059 0.041 0.000 0.918 26 L HN 0.564 nan 8.230 nan 0.000 0.444 27 E N -1.155 119.056 120.200 0.018 0.000 2.250 27 E HA -0.148 4.202 4.350 -0.001 0.000 0.192 27 E C 2.185 178.672 176.600 -0.189 0.000 0.986 27 E CA 0.975 57.343 56.400 -0.054 0.000 0.849 27 E CB 0.015 29.726 29.700 0.017 0.000 0.797 27 E HN 0.199 nan 8.360 nan 0.000 0.482 28 S N -0.322 115.319 115.700 -0.097 0.000 2.474 28 S HA -0.042 4.427 4.470 -0.001 0.000 0.235 28 S C 1.649 176.170 174.600 -0.131 0.000 0.997 28 S CA 0.805 58.949 58.200 -0.094 0.000 0.949 28 S CB -0.331 62.877 63.200 0.012 0.000 0.766 28 S HN 0.312 nan 8.310 nan 0.000 0.517 29 I N 2.506 123.000 120.570 -0.126 0.000 2.252 29 I HA -0.062 4.108 4.170 -0.001 0.000 0.245 29 I C 2.513 178.557 176.117 -0.121 0.000 1.102 29 I CA 1.441 62.680 61.300 -0.101 0.000 1.385 29 I CB -1.915 36.036 38.000 -0.080 0.000 1.064 29 I HN 0.518 nan 8.210 nan 0.000 0.414 30 S N 0.173 115.752 115.700 -0.203 0.000 2.641 30 S HA -0.144 4.325 4.470 -0.001 0.000 0.239 30 S C 1.250 175.799 174.600 -0.085 0.000 0.972 30 S CA 0.753 58.853 58.200 -0.166 0.000 0.954 30 S CB -0.780 62.306 63.200 -0.190 0.000 0.767 30 S HN 0.466 nan 8.310 nan 0.000 0.539 31 H N 0.485 119.540 119.070 -0.024 0.000 2.672 31 H HA 0.626 5.182 4.556 -0.001 0.000 0.277 31 H C 0.704 176.015 175.328 -0.028 0.000 1.074 31 H CA -0.175 55.859 56.048 -0.024 0.000 1.173 31 H CB 0.026 29.775 29.762 -0.022 0.000 1.558 31 H HN 0.570 nan 8.280 nan 0.000 0.539 32 A N 0.294 123.151 122.820 0.061 0.000 2.311 32 A HA 0.627 4.947 4.320 -0.001 0.000 0.334 32 A C 0.840 178.422 177.584 -0.003 0.000 1.139 32 A CA -0.208 51.840 52.037 0.017 0.000 0.830 32 A CB 0.501 19.492 19.000 -0.016 0.000 1.234 32 A HN 0.288 nan 8.150 nan 0.000 0.483 33 G N 0.616 109.410 108.800 -0.011 0.000 2.353 33 G HA2 0.418 4.378 3.960 -0.001 0.000 0.239 33 G HA3 0.418 4.378 3.960 -0.001 0.000 0.239 33 G C 0.259 175.135 174.900 -0.039 0.000 1.295 33 G CA 0.206 45.293 45.100 -0.022 0.000 0.884 33 G HN 0.742 nan 8.290 nan 0.000 0.537 34 T N 0.976 115.503 114.554 -0.045 0.000 2.940 34 T HA 0.444 4.794 4.350 -0.001 0.000 0.309 34 T C 0.557 175.205 174.700 -0.086 0.000 1.056 34 T CA 0.917 62.978 62.100 -0.064 0.000 1.137 34 T CB 0.999 69.831 68.868 -0.060 0.000 0.976 34 T HN 1.002 nan 8.240 nan 0.000 0.547 35 A N 3.305 126.061 122.820 -0.106 0.000 2.486 35 A HA 0.811 5.131 4.320 -0.001 0.000 0.300 35 A C -0.860 176.633 177.584 -0.153 0.000 1.048 35 A CA -0.775 51.183 52.037 -0.132 0.000 0.696 35 A CB 1.229 20.165 19.000 -0.107 0.000 1.278 35 A HN 0.789 nan 8.150 nan 0.000 0.405 36 I N 0.687 121.145 120.570 -0.188 0.000 2.892 36 I HA 0.728 4.898 4.170 -0.001 0.000 0.306 36 I C 0.373 176.378 176.117 -0.187 0.000 1.078 36 I CA -0.872 60.315 61.300 -0.187 0.000 1.032 36 I CB 2.810 40.702 38.000 -0.180 0.000 1.229 36 I HN 0.802 nan 8.210 nan 0.000 0.435 37 G N 4.998 113.700 108.800 -0.164 0.000 2.732 37 G HA2 0.755 4.714 3.960 -0.001 0.000 0.295 37 G HA3 0.755 4.714 3.960 -0.001 0.000 0.295 37 G C -1.334 173.487 174.900 -0.133 0.000 1.456 37 G CA -0.276 44.746 45.100 -0.130 0.000 1.050 37 G HN 0.418 nan 8.290 nan 0.000 0.525 38 I N 2.139 122.640 120.570 -0.115 0.000 2.499 38 I HA 0.361 4.531 4.170 -0.001 0.000 0.288 38 I C -0.068 176.000 176.117 -0.080 0.000 1.048 38 I CA -0.894 60.327 61.300 -0.132 0.000 1.062 38 I CB 2.412 40.355 38.000 -0.095 0.000 1.238 38 I HN 0.484 nan 8.210 nan 0.000 0.426 39 M N 5.476 125.020 119.600 -0.092 0.000 2.228 39 M HA 0.706 5.185 4.480 -0.001 0.000 0.326 39 M C -0.447 175.897 176.300 0.072 0.000 1.122 39 M CA 0.517 55.812 55.300 -0.009 0.000 1.161 39 M CB 1.100 33.709 32.600 0.014 0.000 1.437 39 M HN 0.751 nan 8.290 nan 0.000 0.465 40 A N 1.365 124.203 122.820 0.030 0.000 2.606 40 A HA 0.534 4.854 4.320 -0.001 0.000 0.293 40 A C 0.342 177.927 177.584 0.002 0.000 1.082 40 A CA -0.115 51.944 52.037 0.038 0.000 0.685 40 A CB 0.569 19.556 19.000 -0.020 0.000 1.284 40 A HN 1.033 nan 8.150 nan 0.000 0.408 41 S N 0.009 115.732 115.700 0.037 0.000 2.500 41 S HA -0.095 4.375 4.470 -0.001 0.000 0.239 41 S C 0.487 175.130 174.600 0.071 0.000 0.989 41 S CA 1.738 59.977 58.200 0.067 0.000 0.951 41 S CB -0.257 62.977 63.200 0.057 0.000 0.759 41 S HN 0.878 nan 8.310 nan 0.000 0.523 42 D N -1.520 118.852 120.400 -0.046 0.000 2.567 42 D HA 0.335 4.975 4.640 -0.001 0.000 0.268 42 D C 0.484 176.544 176.300 -0.400 0.000 1.448 42 D CA 0.228 54.190 54.000 -0.063 0.000 0.811 42 D CB 0.219 41.039 40.800 0.033 0.000 1.192 42 D HN 0.490 nan 8.370 nan 0.000 0.488 43 G N 0.002 108.406 108.800 -0.660 0.000 2.451 43 G HA2 0.497 4.457 3.960 -0.001 0.000 0.292 43 G HA3 0.497 4.457 3.960 -0.001 0.000 0.292 43 G C -2.015 172.633 174.900 -0.420 0.000 1.427 43 G CA -0.887 43.816 45.100 -0.662 0.000 0.792 43 G HN 0.066 nan 8.290 nan 0.000 0.498 44 I N 0.010 120.443 120.570 -0.229 0.000 2.582 44 I HA 0.530 4.700 4.170 -0.001 0.000 0.292 44 I C -0.515 175.564 176.117 -0.063 0.000 1.066 44 I CA -1.187 60.055 61.300 -0.097 0.000 1.053 44 I CB 2.412 40.409 38.000 -0.006 0.000 1.241 44 I HN 0.256 nan 8.210 nan 0.000 0.421 45 V N 6.519 126.394 119.914 -0.065 0.000 2.513 45 V HA 0.487 4.606 4.120 -0.001 0.000 0.299 45 V C -0.249 175.760 176.094 -0.143 0.000 1.035 45 V CA -0.586 61.661 62.300 -0.088 0.000 0.889 45 V CB 2.085 33.878 31.823 -0.049 0.000 0.988 45 V HN 0.453 nan 8.190 nan 0.000 0.440 46 L N 4.222 125.319 121.223 -0.210 0.000 2.343 46 L HA 0.839 5.179 4.340 -0.001 0.000 0.278 46 L C -0.079 176.495 176.870 -0.493 0.000 0.996 46 L CA -0.451 54.232 54.840 -0.261 0.000 0.831 46 L CB 1.765 43.717 42.059 -0.179 0.000 1.232 46 L HN 0.777 nan 8.230 nan 0.000 0.413 47 A N 3.190 125.668 122.820 -0.569 0.000 2.356 47 A HA 0.945 5.265 4.320 -0.001 0.000 0.310 47 A C -0.758 176.535 177.584 -0.485 0.000 1.075 47 A CA -0.310 51.179 52.037 -0.913 0.000 0.746 47 A CB 1.838 20.179 19.000 -1.099 0.000 1.221 47 A HN 0.761 nan 8.150 nan 0.000 0.443 48 A N 1.233 123.816 122.820 -0.395 0.000 2.485 48 A HA 0.859 5.178 4.320 -0.001 0.000 0.292 48 A C -0.719 176.791 177.584 -0.123 0.000 1.147 48 A CA -0.455 51.463 52.037 -0.199 0.000 0.750 48 A CB 1.407 20.325 19.000 -0.138 0.000 1.331 48 A HN 0.771 nan 8.150 nan 0.000 0.419 49 E N 1.117 121.273 120.200 -0.074 0.000 2.518 49 E HA 0.263 4.613 4.350 -0.001 0.000 0.240 49 E C -0.818 175.765 176.600 -0.029 0.000 0.996 49 E CA -0.509 55.870 56.400 -0.036 0.000 0.768 49 E CB 0.497 30.181 29.700 -0.028 0.000 1.329 49 E HN 0.624 nan 8.360 nan 0.000 0.408 50 R N 2.554 123.039 120.500 -0.026 0.000 2.489 50 R HA -0.163 4.176 4.340 -0.001 0.000 0.287 50 R C 1.295 177.582 176.300 -0.021 0.000 0.902 50 R CA 0.797 56.883 56.100 -0.023 0.000 1.136 50 R CB 0.557 30.839 30.300 -0.030 0.000 0.872 50 R HN 0.499 nan 8.270 nan 0.000 0.421 51 K N 3.015 123.406 120.400 -0.016 0.000 2.054 51 K HA 0.005 4.325 4.320 -0.001 0.000 0.207 51 K C 0.124 176.715 176.600 -0.015 0.000 1.031 51 K CA 0.404 56.683 56.287 -0.013 0.000 0.952 51 K CB 0.253 32.748 32.500 -0.008 0.000 0.775 51 K HN 0.346 nan 8.250 nan 0.000 0.447 52 V N 2.679 122.586 119.914 -0.012 0.000 2.872 52 V HA -0.057 4.063 4.120 -0.001 0.000 0.302 52 V C -0.018 176.065 176.094 -0.018 0.000 1.166 52 V CA 0.733 63.026 62.300 -0.013 0.000 1.298 52 V CB 0.450 32.269 31.823 -0.007 0.000 0.894 52 V HN 0.688 nan 8.190 nan 0.000 0.509 53 T N 1.591 116.134 114.554 -0.018 0.000 2.840 53 T HA 0.676 5.026 4.350 -0.001 0.000 0.317 53 T C -0.673 174.016 174.700 -0.018 0.000 1.401 53 T CA -0.533 61.554 62.100 -0.022 0.000 1.028 53 T CB 1.828 70.681 68.868 -0.025 0.000 1.317 53 T HN 0.972 nan 8.240 nan 0.000 0.495 54 S N -0.733 114.955 115.700 -0.019 0.000 2.680 54 S HA 0.409 4.879 4.470 -0.001 0.000 0.284 54 S C 0.850 175.441 174.600 -0.015 0.000 1.055 54 S CA -0.094 58.097 58.200 -0.015 0.000 0.849 54 S CB 0.755 63.948 63.200 -0.011 0.000 1.068 54 S HN 0.833 nan 8.310 nan 0.000 0.453 55 T N 2.500 117.047 114.554 -0.011 0.000 2.684 55 T HA -0.037 4.313 4.350 -0.001 0.000 0.267 55 T C 0.922 175.618 174.700 -0.007 0.000 1.036 55 T CA 1.393 63.488 62.100 -0.008 0.000 1.148 55 T CB -0.302 68.564 68.868 -0.004 0.000 0.863 55 T HN 0.364 nan 8.240 nan 0.000 0.436 56 L N 1.560 122.780 121.223 -0.005 0.000 2.865 56 L HA 0.419 4.759 4.340 -0.001 0.000 0.233 56 L C -0.581 176.288 176.870 -0.003 0.000 1.320 56 L CA 0.016 54.855 54.840 -0.002 0.000 1.225 56 L CB -0.266 41.793 42.059 0.000 0.000 1.542 56 L HN 0.123 nan 8.230 nan 0.000 0.432 57 L N 0.756 121.975 121.223 -0.007 0.000 2.353 57 L HA 0.428 4.767 4.340 -0.001 0.000 0.270 57 L C 0.215 177.080 176.870 -0.007 0.000 1.003 57 L CA -0.617 54.219 54.840 -0.007 0.000 0.862 57 L CB 1.169 43.221 42.059 -0.012 0.000 1.221 57 L HN 0.181 nan 8.230 nan 0.000 0.430 58 E N 2.987 123.186 120.200 -0.001 0.000 2.608 58 E HA -0.059 4.290 4.350 -0.001 0.000 0.259 58 E C 0.236 176.834 176.600 -0.002 0.000 0.951 58 E CA 1.136 57.538 56.400 0.003 0.000 0.945 58 E CB 0.452 30.156 29.700 0.008 0.000 0.916 58 E HN 0.647 nan 8.360 nan 0.000 0.477 59 Q N 2.059 121.857 119.800 -0.003 0.000 1.921 59 Q HA 0.122 4.462 4.340 -0.001 0.000 0.192 59 Q C -0.195 175.806 176.000 0.002 0.000 0.755 59 Q CA -0.273 55.523 55.803 -0.011 0.000 0.904 59 Q CB 0.145 28.862 28.738 -0.036 0.000 1.222 59 Q HN 0.362 nan 8.270 nan 0.000 0.417 60 D N 1.716 122.129 120.400 0.022 0.000 2.305 60 D HA -0.034 4.605 4.640 -0.001 0.000 0.206 60 D C 1.671 177.994 176.300 0.037 0.000 0.974 60 D CA 1.877 55.905 54.000 0.047 0.000 0.871 60 D CB 0.556 41.395 40.800 0.066 0.000 0.947 60 D HN 0.504 nan 8.370 nan 0.000 0.516 61 T N -2.217 112.350 114.554 0.023 0.000 3.246 61 T HA 0.115 4.465 4.350 -0.001 0.000 0.231 61 T C 1.262 175.965 174.700 0.006 0.000 0.986 61 T CA -0.152 61.958 62.100 0.018 0.000 1.340 61 T CB -0.509 68.369 68.868 0.017 0.000 1.063 61 T HN -0.166 nan 8.240 nan 0.000 0.427 62 S N 2.175 117.877 115.700 0.003 0.000 2.580 62 S HA 0.455 4.925 4.470 -0.001 0.000 0.266 62 S C 0.533 175.114 174.600 -0.032 0.000 1.354 62 S CA -0.225 57.970 58.200 -0.008 0.000 1.008 62 S CB 0.501 63.704 63.200 0.006 0.000 0.898 62 S HN 0.973 nan 8.310 nan 0.000 0.555 63 T N -2.008 112.504 114.554 -0.071 0.000 2.926 63 T HA 0.631 4.981 4.350 -0.001 0.000 0.289 63 T C 0.242 174.873 174.700 -0.114 0.000 1.054 63 T CA -0.658 61.361 62.100 -0.135 0.000 1.015 63 T CB 1.772 70.476 68.868 -0.274 0.000 1.167 63 T HN 0.791 nan 8.240 nan 0.000 0.526 64 E N -0.498 119.636 120.200 -0.110 0.000 2.608 64 E HA 0.236 4.586 4.350 -0.001 0.000 0.204 64 E C 1.084 177.772 176.600 0.147 0.000 0.884 64 E CA -0.509 55.916 56.400 0.042 0.000 1.533 64 E CB 0.331 30.056 29.700 0.042 0.000 1.559 64 E HN 0.537 nan 8.360 nan 0.000 0.864 65 K N 0.036 120.449 120.400 0.022 0.000 2.435 65 K HA 0.281 4.601 4.320 -0.001 0.000 0.199 65 K C -0.273 176.393 176.600 0.110 0.000 1.153 65 K CA -0.155 56.202 56.287 0.116 0.000 0.974 65 K CB 1.109 33.623 32.500 0.023 0.000 0.997 65 K HN -0.043 nan 8.250 nan 0.000 0.547 66 L N 1.306 122.446 121.223 -0.138 0.000 2.307 66 L HA 0.377 4.717 4.340 -0.001 0.000 0.284 66 L C -1.043 175.641 176.870 -0.310 0.000 1.023 66 L CA -0.458 54.317 54.840 -0.109 0.000 0.810 66 L CB 0.796 42.783 42.059 -0.120 0.000 1.231 66 L HN -0.024 nan 8.230 nan 0.000 0.423 67 Y N 1.409 121.695 120.300 -0.024 0.000 2.524 67 Y HA 0.480 5.029 4.550 -0.001 0.000 0.347 67 Y C -0.148 175.732 175.900 -0.034 0.000 1.005 67 Y CA -1.034 57.053 58.100 -0.021 0.000 1.025 67 Y CB 2.050 40.501 38.460 -0.016 0.000 1.275 67 Y HN 0.335 nan 8.280 nan 0.000 0.460 68 K N 2.649 123.125 120.400 0.126 0.000 2.248 68 K HA 0.406 4.725 4.320 -0.001 0.000 0.281 68 K C -0.006 176.631 176.600 0.062 0.000 1.054 68 K CA -0.139 56.187 56.287 0.065 0.000 0.903 68 K CB 0.960 33.485 32.500 0.041 0.000 1.077 68 K HN 0.678 nan 8.250 nan 0.000 0.474 69 L N 1.675 122.917 121.223 0.032 0.000 2.362 69 L HA 0.145 4.484 4.340 -0.001 0.000 0.204 69 L C 0.906 177.782 176.870 0.010 0.000 1.060 69 L CA 0.349 55.195 54.840 0.009 0.000 0.827 69 L CB 0.112 42.161 42.059 -0.016 0.000 1.027 69 L HN 0.652 nan 8.230 nan 0.000 0.474 70 N N -1.028 117.680 118.700 0.013 0.000 2.577 70 N HA 0.054 4.793 4.740 -0.001 0.000 0.285 70 N C -0.494 175.028 175.510 0.021 0.000 1.309 70 N CA -0.496 52.560 53.050 0.010 0.000 0.798 70 N CB 2.065 40.550 38.487 -0.002 0.000 1.463 70 N HN -0.185 nan 8.380 nan 0.000 0.518 71 D N 0.269 120.683 120.400 0.023 0.000 2.363 71 D HA 0.081 4.720 4.640 -0.001 0.000 0.226 71 D C 0.032 176.350 176.300 0.030 0.000 1.020 71 D CA 1.071 55.087 54.000 0.027 0.000 0.892 71 D CB 0.278 41.097 40.800 0.032 0.000 0.900 71 D HN 0.397 nan 8.370 nan 0.000 0.531 72 K N -0.864 119.559 120.400 0.037 0.000 2.553 72 K HA 0.295 4.615 4.320 -0.001 0.000 0.205 72 K C -0.144 176.505 176.600 0.081 0.000 1.168 72 K CA -0.040 56.283 56.287 0.061 0.000 1.043 72 K CB 1.829 34.375 32.500 0.076 0.000 0.967 72 K HN 0.009 nan 8.250 nan 0.000 0.585 73 I N 0.955 121.560 120.570 0.059 0.000 2.619 73 I HA 0.513 4.683 4.170 -0.001 0.000 0.292 73 I C -1.091 175.060 176.117 0.057 0.000 1.100 73 I CA -1.071 60.273 61.300 0.073 0.000 1.043 73 I CB 2.180 40.214 38.000 0.057 0.000 1.239 73 I HN -0.094 nan 8.210 nan 0.000 0.420 74 A N 5.085 127.944 122.820 0.065 0.000 2.469 74 A HA 0.955 5.275 4.320 -0.001 0.000 0.299 74 A C -1.053 176.532 177.584 0.001 0.000 1.098 74 A CA -0.642 51.414 52.037 0.032 0.000 0.737 74 A CB 2.151 21.162 19.000 0.018 0.000 1.312 74 A HN 0.668 nan 8.150 nan 0.000 0.414 75 V N -2.140 117.747 119.914 -0.045 0.000 2.925 75 V HA 0.941 5.060 4.120 -0.001 0.000 0.311 75 V C -0.130 175.954 176.094 -0.016 0.000 1.104 75 V CA -0.432 61.776 62.300 -0.153 0.000 0.954 75 V CB 1.254 32.793 31.823 -0.473 0.000 1.022 75 V HN 1.987 nan 8.190 nan 0.000 0.427 76 A N 3.220 126.032 122.820 -0.013 0.000 2.288 76 A HA 0.866 5.186 4.320 -0.001 0.000 0.320 76 A C -0.298 177.372 177.584 0.143 0.000 1.217 76 A CA -0.628 51.436 52.037 0.045 0.000 0.840 76 A CB 1.256 20.236 19.000 -0.033 0.000 1.179 76 A HN 1.252 nan 8.150 nan 0.000 0.504 77 V N 0.752 120.759 119.914 0.156 0.000 2.973 77 V HA 0.822 4.941 4.120 -0.001 0.000 0.314 77 V C 0.494 176.559 176.094 -0.049 0.000 1.066 77 V CA 0.278 62.617 62.300 0.064 0.000 1.021 77 V CB 1.600 33.493 31.823 0.117 0.000 1.076 77 V HN 1.535 nan 8.190 nan 0.000 0.462 78 A N 1.724 124.454 122.820 -0.151 0.000 2.495 78 A HA 0.734 5.053 4.320 -0.001 0.000 0.297 78 A C -0.245 177.254 177.584 -0.142 0.000 1.036 78 A CA 0.223 52.192 52.037 -0.113 0.000 0.982 78 A CB 0.688 19.625 19.000 -0.104 0.000 1.476 78 A HN 2.205 nan 8.150 nan 0.000 0.393 79 G N 0.748 109.495 108.800 -0.089 0.000 2.371 79 G HA2 0.444 4.404 3.960 -0.001 0.000 0.663 79 G HA3 0.444 4.404 3.960 -0.001 0.000 0.663 79 G C -0.569 174.298 174.900 -0.056 0.000 1.311 79 G CA -0.828 44.229 45.100 -0.073 0.000 0.985 79 G HN 1.623 nan 8.290 nan 0.000 0.566 80 L N 1.063 122.269 121.223 -0.028 0.000 3.176 80 L HA -0.150 4.190 4.340 -0.001 0.000 0.334 80 L C 2.276 179.138 176.870 -0.013 0.000 1.074 80 L CA 1.739 56.573 54.840 -0.009 0.000 0.865 80 L CB -1.331 40.729 42.059 0.002 0.000 1.320 80 L HN 0.908 nan 8.230 nan 0.000 0.553 81 T N 3.333 117.887 114.554 0.001 0.000 2.635 81 T HA -0.228 4.122 4.350 -0.001 0.000 0.267 81 T C 1.752 176.458 174.700 0.010 0.000 1.040 81 T CA 2.088 64.193 62.100 0.009 0.000 1.156 81 T CB 0.215 69.098 68.868 0.025 0.000 0.863 81 T HN 0.798 nan 8.240 nan 0.000 0.430 82 A N 1.386 124.218 122.820 0.019 0.000 1.898 82 A HA -0.117 4.202 4.320 -0.001 0.000 0.216 82 A C 2.078 179.693 177.584 0.051 0.000 1.181 82 A CA 1.940 53.994 52.037 0.029 0.000 0.620 82 A CB -0.750 18.267 19.000 0.029 0.000 0.819 82 A HN 0.393 nan 8.150 nan 0.000 0.442 83 D N 0.070 120.512 120.400 0.071 0.000 2.182 83 D HA -0.054 4.586 4.640 -0.001 0.000 0.201 83 D C 2.112 178.488 176.300 0.126 0.000 0.986 83 D CA 1.371 55.480 54.000 0.182 0.000 0.847 83 D CB -0.264 40.651 40.800 0.192 0.000 0.942 83 D HN 0.447 nan 8.370 nan 0.000 0.467 84 A N 0.721 123.547 122.820 0.011 0.000 1.873 84 A HA -0.175 4.144 4.320 -0.001 0.000 0.215 84 A C 2.062 179.619 177.584 -0.045 0.000 1.186 84 A CA 1.274 53.286 52.037 -0.042 0.000 0.616 84 A CB -0.425 18.515 19.000 -0.100 0.000 0.823 84 A HN 0.177 nan 8.150 nan 0.000 0.442 85 E N -0.375 119.789 120.200 -0.060 0.000 2.077 85 E HA -0.148 4.202 4.350 -0.001 0.000 0.193 85 E C 1.878 178.455 176.600 -0.039 0.000 0.989 85 E CA 0.890 57.244 56.400 -0.077 0.000 0.800 85 E CB -0.232 29.447 29.700 -0.035 0.000 0.746 85 E HN 0.466 nan 8.360 nan 0.000 0.452 86 I N 1.326 121.901 120.570 0.009 0.000 2.151 86 I HA -0.300 3.869 4.170 -0.001 0.000 0.243 86 I C 2.285 178.368 176.117 -0.056 0.000 1.080 86 I CA 1.485 62.799 61.300 0.024 0.000 1.339 86 I CB -0.764 37.319 38.000 0.140 0.000 1.039 86 I HN 0.187 nan 8.210 nan 0.000 0.409 87 L N -0.266 120.878 121.223 -0.131 0.000 1.993 87 L HA -0.201 4.138 4.340 -0.001 0.000 0.206 87 L C 2.567 179.365 176.870 -0.120 0.000 1.074 87 L CA 1.228 55.947 54.840 -0.202 0.000 0.746 87 L CB -0.639 41.292 42.059 -0.214 0.000 0.896 87 L HN 0.097 nan 8.230 nan 0.000 0.435 88 I N 0.495 121.007 120.570 -0.097 0.000 2.182 88 I HA -0.419 3.751 4.170 -0.001 0.000 0.248 88 I C 2.365 178.425 176.117 -0.094 0.000 1.073 88 I CA 1.853 63.066 61.300 -0.144 0.000 1.335 88 I CB -0.347 37.519 38.000 -0.224 0.000 1.031 88 I HN 0.432 nan 8.210 nan 0.000 0.420 89 N N 0.283 118.944 118.700 -0.065 0.000 2.062 89 N HA -0.198 4.541 4.740 -0.001 0.000 0.191 89 N C 1.945 177.443 175.510 -0.020 0.000 1.042 89 N CA 2.506 55.539 53.050 -0.029 0.000 0.845 89 N CB -0.397 38.083 38.487 -0.012 0.000 1.024 89 N HN 0.446 nan 8.380 nan 0.000 0.424 90 T N -1.852 112.685 114.554 -0.029 0.000 2.759 90 T HA -0.109 4.241 4.350 -0.001 0.000 0.269 90 T C 1.904 176.604 174.700 -0.001 0.000 1.042 90 T CA 1.608 63.700 62.100 -0.013 0.000 1.140 90 T CB -0.828 68.018 68.868 -0.037 0.000 0.864 90 T HN 0.247 nan 8.240 nan 0.000 0.455 91 A N 1.522 124.318 122.820 -0.039 0.000 2.024 91 A HA -0.027 4.293 4.320 -0.001 0.000 0.220 91 A C 2.590 180.176 177.584 0.004 0.000 1.164 91 A CA 1.498 53.517 52.037 -0.030 0.000 0.643 91 A CB -0.627 18.313 19.000 -0.100 0.000 0.806 91 A HN 0.614 nan 8.150 nan 0.000 0.451 92 R N -1.233 119.265 120.500 -0.005 0.000 2.080 92 R HA 0.051 4.391 4.340 -0.001 0.000 0.222 92 R C 1.856 178.169 176.300 0.021 0.000 1.107 92 R CA 1.130 57.233 56.100 0.005 0.000 0.980 92 R CB -0.355 29.947 30.300 0.004 0.000 0.879 92 R HN 0.472 nan 8.270 nan 0.000 0.439 93 I N -0.118 120.473 120.570 0.035 0.000 2.142 93 I HA -0.278 3.891 4.170 -0.001 0.000 0.240 93 I C 2.365 178.526 176.117 0.072 0.000 1.078 93 I CA 1.701 63.028 61.300 0.046 0.000 1.343 93 I CB -0.677 37.352 38.000 0.048 0.000 1.046 93 I HN 0.175 nan 8.210 nan 0.000 0.405 94 H N 1.163 120.234 119.070 0.002 0.000 2.289 94 H HA -0.191 4.364 4.556 -0.001 0.000 0.296 94 H C 2.170 177.524 175.328 0.042 0.000 1.091 94 H CA 1.930 57.988 56.048 0.017 0.000 1.274 94 H CB -0.418 29.340 29.762 -0.007 0.000 1.364 94 H HN 0.277 nan 8.280 nan 0.000 0.490 95 A N 0.345 123.111 122.820 -0.090 0.000 1.986 95 A HA -0.232 4.088 4.320 -0.001 0.000 0.220 95 A C 2.253 179.799 177.584 -0.065 0.000 1.171 95 A CA 1.972 53.930 52.037 -0.132 0.000 0.640 95 A CB -0.370 18.595 19.000 -0.057 0.000 0.811 95 A HN 0.565 nan 8.150 nan 0.000 0.451 96 Q N -0.567 119.218 119.800 -0.024 0.000 2.354 96 Q HA -0.003 4.337 4.340 -0.001 0.000 0.203 96 Q C 1.402 177.405 176.000 0.006 0.000 0.933 96 Q CA 0.651 56.457 55.803 0.004 0.000 0.901 96 Q CB -0.274 28.470 28.738 0.009 0.000 1.007 96 Q HN 0.703 nan 8.270 nan 0.000 0.495 97 N N -0.046 118.648 118.700 -0.010 0.000 2.270 97 N HA -0.132 4.608 4.740 -0.001 0.000 0.181 97 N C 1.633 177.127 175.510 -0.027 0.000 1.016 97 N CA 0.684 53.723 53.050 -0.018 0.000 0.870 97 N CB -0.213 38.279 38.487 0.008 0.000 0.979 97 N HN 0.256 nan 8.380 nan 0.000 0.431 98 Y N 1.751 121.966 120.300 -0.143 0.000 2.163 98 Y HA -0.113 4.436 4.550 -0.001 0.000 0.288 98 Y C 2.281 178.184 175.900 0.005 0.000 1.136 98 Y CA 0.966 59.036 58.100 -0.051 0.000 1.147 98 Y CB -0.476 37.918 38.460 -0.110 0.000 0.987 98 Y HN -0.064 nan 8.280 nan 0.000 0.509 99 L N 1.299 122.668 121.223 0.242 0.000 2.083 99 L HA -0.182 4.157 4.340 -0.001 0.000 0.209 99 L C 2.320 179.218 176.870 0.046 0.000 1.083 99 L CA 2.107 57.046 54.840 0.165 0.000 0.752 99 L CB -0.892 41.227 42.059 0.099 0.000 0.899 99 L HN 0.266 nan 8.230 nan 0.000 0.433 100 K N -1.940 118.455 120.400 -0.008 0.000 2.296 100 K HA -0.083 4.236 4.320 -0.001 0.000 0.200 100 K C 1.532 178.056 176.600 -0.126 0.000 1.048 100 K CA 1.398 57.654 56.287 -0.051 0.000 0.966 100 K CB 0.095 32.568 32.500 -0.045 0.000 0.754 100 K HN 0.380 nan 8.250 nan 0.000 0.466 101 T N -0.484 113.929 114.554 -0.235 0.000 2.953 101 T HA 0.016 4.366 4.350 -0.001 0.000 0.247 101 T C 0.760 175.144 174.700 -0.526 0.000 1.029 101 T CA 0.702 62.537 62.100 -0.442 0.000 1.144 101 T CB -0.091 68.363 68.868 -0.691 0.000 0.870 101 T HN 0.183 nan 8.240 nan 0.000 0.446 102 Y N 1.410 121.552 120.300 -0.263 0.000 2.457 102 Y HA 0.387 4.937 4.550 -0.001 0.000 0.263 102 Y C 1.253 177.095 175.900 -0.098 0.000 1.164 102 Y CA -0.995 56.964 58.100 -0.235 0.000 1.274 102 Y CB -0.244 37.944 38.460 -0.453 0.000 1.097 102 Y HN 0.136 nan 8.280 nan 0.000 0.523 103 N N 1.990 120.712 118.700 0.037 0.000 2.716 103 N HA -0.237 4.503 4.740 -0.001 0.000 0.250 103 N C -0.805 174.763 175.510 0.098 0.000 1.033 103 N CA 1.169 54.250 53.050 0.052 0.000 0.727 103 N CB -0.741 37.761 38.487 0.024 0.000 0.950 103 N HN 0.566 nan 8.380 nan 0.000 0.541 104 E N -0.609 119.692 120.200 0.168 0.000 2.449 104 E HA 0.280 4.629 4.350 -0.001 0.000 0.278 104 E C -1.296 175.450 176.600 0.244 0.000 0.992 104 E CA -0.831 55.680 56.400 0.185 0.000 0.807 104 E CB 0.983 30.806 29.700 0.205 0.000 1.350 104 E HN 0.070 nan 8.360 nan 0.000 0.462 105 D N 1.325 121.811 120.400 0.144 0.000 2.264 105 D HA 0.225 4.864 4.640 -0.001 0.000 0.249 105 D C -0.191 176.054 176.300 -0.091 0.000 1.070 105 D CA -0.210 53.831 54.000 0.068 0.000 0.912 105 D CB 1.312 42.128 40.800 0.027 0.000 1.193 105 D HN 0.324 nan 8.370 nan 0.000 0.427 106 I N 2.404 122.798 120.570 -0.295 0.000 2.533 106 I HA 0.090 4.259 4.170 -0.001 0.000 0.284 106 I C -2.227 173.598 176.117 -0.486 0.000 1.109 106 I CA -1.408 59.396 61.300 -0.826 0.000 1.412 106 I CB 0.786 38.379 38.000 -0.680 0.000 1.396 106 I HN 0.007 nan 8.210 nan 0.000 0.543 107 P HA -0.001 nan 4.420 nan 0.000 0.268 107 P C 0.841 178.010 177.300 -0.217 0.000 1.205 107 P CA -0.287 62.658 63.100 -0.258 0.000 0.771 107 P CB 0.887 32.457 31.700 -0.217 0.000 0.858 108 V N 3.041 122.881 119.914 -0.123 0.000 2.219 108 V HA -0.294 3.826 4.120 -0.001 0.000 0.248 108 V C 2.226 178.120 176.094 -0.332 0.000 1.053 108 V CA 2.106 64.326 62.300 -0.135 0.000 1.009 108 V CB -0.985 30.862 31.823 0.040 0.000 0.636 108 V HN 0.735 nan 8.190 nan 0.000 0.445 109 E N -0.289 119.677 120.200 -0.389 0.000 2.130 109 E HA -0.258 4.092 4.350 -0.001 0.000 0.196 109 E C 2.185 178.472 176.600 -0.520 0.000 0.998 109 E CA 1.914 57.913 56.400 -0.668 0.000 0.806 109 E CB -0.177 29.262 29.700 -0.436 0.000 0.738 109 E HN 0.645 nan 8.360 nan 0.000 0.459 110 I N 1.020 121.402 120.570 -0.313 0.000 2.179 110 I HA -0.295 3.874 4.170 -0.001 0.000 0.242 110 I C 2.672 178.656 176.117 -0.221 0.000 1.088 110 I CA 0.749 61.920 61.300 -0.215 0.000 1.357 110 I CB -0.277 37.631 38.000 -0.152 0.000 1.051 110 I HN 0.268 nan 8.210 nan 0.000 0.409 111 L N 0.468 121.543 121.223 -0.246 0.000 2.046 111 L HA -0.200 4.139 4.340 -0.001 0.000 0.208 111 L C 2.582 179.217 176.870 -0.391 0.000 1.077 111 L CA 1.701 56.424 54.840 -0.195 0.000 0.747 111 L CB -0.197 41.753 42.059 -0.183 0.000 0.896 111 L HN 0.075 nan 8.230 nan 0.000 0.432 112 V N 0.208 119.715 119.914 -0.678 0.000 2.343 112 V HA -0.281 3.839 4.120 -0.001 0.000 0.247 112 V C 2.764 178.370 176.094 -0.813 0.000 1.051 112 V CA 2.023 63.706 62.300 -1.030 0.000 1.036 112 V CB -0.731 30.291 31.823 -1.334 0.000 0.654 112 V HN 0.514 nan 8.190 nan 0.000 0.451 113 R N 0.190 120.220 120.500 -0.784 0.000 2.092 113 R HA -0.202 4.138 4.340 -0.001 0.000 0.231 113 R C 2.432 178.571 176.300 -0.269 0.000 1.119 113 R CA 1.733 57.498 56.100 -0.557 0.000 0.970 113 R CB -0.212 29.857 30.300 -0.385 0.000 0.864 113 R HN 0.353 nan 8.270 nan 0.000 0.440 114 R N 0.768 121.114 120.500 -0.257 0.000 2.081 114 R HA -0.049 4.290 4.340 -0.001 0.000 0.235 114 R C 2.143 178.322 176.300 -0.201 0.000 1.131 114 R CA 1.303 57.261 56.100 -0.237 0.000 0.960 114 R CB -0.741 29.340 30.300 -0.366 0.000 0.856 114 R HN 0.244 nan 8.270 nan 0.000 0.436 115 L N 0.084 121.186 121.223 -0.202 0.000 2.027 115 L HA -0.064 4.275 4.340 -0.001 0.000 0.206 115 L C 1.990 178.820 176.870 -0.066 0.000 1.074 115 L CA 1.974 56.732 54.840 -0.137 0.000 0.745 115 L CB -0.944 41.049 42.059 -0.109 0.000 0.898 115 L HN 0.278 nan 8.230 nan 0.000 0.433 116 S N -0.309 115.360 115.700 -0.052 0.000 2.419 116 S HA -0.174 4.295 4.470 -0.001 0.000 0.235 116 S C 1.433 176.074 174.600 0.069 0.000 1.019 116 S CA 1.082 59.322 58.200 0.066 0.000 0.982 116 S CB -0.187 63.110 63.200 0.162 0.000 0.789 116 S HN 0.418 nan 8.310 nan 0.000 0.490 117 D N 1.049 121.460 120.400 0.018 0.000 2.269 117 D HA 0.093 4.732 4.640 -0.001 0.000 0.208 117 D C 1.645 177.973 176.300 0.046 0.000 0.963 117 D CA 0.525 54.544 54.000 0.032 0.000 0.864 117 D CB -0.062 40.735 40.800 -0.005 0.000 0.936 117 D HN 0.391 nan 8.370 nan 0.000 0.505 118 I N 0.301 120.883 120.570 0.020 0.000 2.400 118 I HA -0.124 4.045 4.170 -0.001 0.000 0.248 118 I C 2.204 178.415 176.117 0.156 0.000 1.109 118 I CA 0.525 61.861 61.300 0.060 0.000 1.425 118 I CB -0.012 37.956 38.000 -0.052 0.000 1.094 118 I HN -0.150 nan 8.210 nan 0.000 0.425 119 K N 0.540 120.998 120.400 0.097 0.000 2.097 119 K HA -0.232 4.088 4.320 -0.001 0.000 0.206 119 K C 2.185 178.925 176.600 0.233 0.000 1.049 119 K CA 1.129 57.539 56.287 0.205 0.000 0.933 119 K CB -0.183 32.404 32.500 0.146 0.000 0.717 119 K HN 0.267 nan 8.250 nan 0.000 0.442 120 Q N 0.776 120.679 119.800 0.172 0.000 2.030 120 Q HA -0.148 4.192 4.340 -0.001 0.000 0.204 120 Q C 2.116 178.227 176.000 0.185 0.000 0.986 120 Q CA 2.215 58.110 55.803 0.153 0.000 0.843 120 Q CB -0.627 28.182 28.738 0.118 0.000 0.904 120 Q HN 0.379 nan 8.270 nan 0.000 0.420 121 G N -0.523 108.396 108.800 0.198 0.000 2.469 121 G HA2 -0.265 3.695 3.960 -0.001 0.000 0.220 121 G HA3 -0.265 3.695 3.960 -0.001 0.000 0.220 121 G C 0.900 175.903 174.900 0.172 0.000 1.136 121 G CA 0.852 46.051 45.100 0.166 0.000 0.759 121 G HN 0.410 nan 8.290 nan 0.000 0.562 122 Y N 0.699 121.043 120.300 0.072 0.000 2.553 122 Y HA 0.147 4.696 4.550 -0.001 0.000 0.303 122 Y C 2.586 178.510 175.900 0.039 0.000 1.194 122 Y CA 0.835 58.960 58.100 0.041 0.000 1.305 122 Y CB 0.110 38.586 38.460 0.026 0.000 1.045 122 Y HN 0.109 nan 8.280 nan 0.000 0.514 123 T N -1.673 112.987 114.554 0.178 0.000 3.001 123 T HA 0.001 4.350 4.350 -0.001 0.000 0.251 123 T C 1.589 176.314 174.700 0.042 0.000 1.040 123 T CA 0.412 62.565 62.100 0.089 0.000 0.985 123 T CB 0.299 69.219 68.868 0.085 0.000 1.011 123 T HN 0.316 nan 8.240 nan 0.000 0.509 124 Q N -0.168 119.710 119.800 0.130 0.000 2.245 124 Q HA 0.119 4.459 4.340 -0.001 0.000 0.236 124 Q C -0.676 175.284 176.000 -0.067 0.000 0.842 124 Q CA 0.032 55.860 55.803 0.041 0.000 0.945 124 Q CB 0.560 29.338 28.738 0.067 0.000 1.122 124 Q HN 0.455 nan 8.270 nan 0.000 0.506 125 H N -1.168 117.843 119.070 -0.097 0.000 2.469 125 H HA 0.484 5.039 4.556 -0.001 0.000 0.342 125 H C 0.028 175.285 175.328 -0.118 0.000 1.115 125 H CA -0.283 55.699 56.048 -0.111 0.000 1.204 125 H CB 1.665 31.343 29.762 -0.140 0.000 1.492 125 H HN 0.204 nan 8.280 nan 0.000 0.499 126 G N 0.261 109.057 108.800 -0.007 0.000 2.554 126 G HA2 0.358 4.318 3.960 -0.001 0.000 0.238 126 G HA3 0.358 4.318 3.960 -0.001 0.000 0.238 126 G C 0.947 175.828 174.900 -0.032 0.000 1.259 126 G CA 0.049 45.132 45.100 -0.029 0.000 0.843 126 G HN 1.054 nan 8.290 nan 0.000 0.582 127 G N -0.587 108.191 108.800 -0.036 0.000 2.162 127 G HA2 -0.228 3.732 3.960 -0.001 0.000 0.260 127 G HA3 -0.228 3.732 3.960 -0.001 0.000 0.260 127 G C 0.220 175.082 174.900 -0.063 0.000 0.976 127 G CA 0.575 45.651 45.100 -0.041 0.000 0.655 127 G HN 0.726 nan 8.290 nan 0.000 0.533 128 L N -0.466 120.709 121.223 -0.080 0.000 2.354 128 L HA 0.714 5.054 4.340 -0.001 0.000 0.269 128 L C 0.465 177.313 176.870 -0.038 0.000 1.005 128 L CA -1.155 53.618 54.840 -0.112 0.000 0.819 128 L CB 2.132 44.013 42.059 -0.296 0.000 1.311 128 L HN 0.210 nan 8.230 nan 0.000 0.423 129 R N 4.134 124.633 120.500 -0.002 0.000 2.393 129 R HA 0.476 4.815 4.340 -0.001 0.000 0.315 129 R C -2.531 173.745 176.300 -0.039 0.000 0.952 129 R CA -1.503 54.587 56.100 -0.017 0.000 0.842 129 R CB 1.867 32.143 30.300 -0.041 0.000 1.163 129 R HN 0.304 nan 8.270 nan 0.000 0.450 130 P HA -0.076 nan 4.420 nan 0.000 0.269 130 P C -0.804 176.399 177.300 -0.162 0.000 1.211 130 P CA 0.171 63.266 63.100 -0.007 0.000 0.781 130 P CB 0.418 32.150 31.700 0.054 0.000 0.877 131 F N 0.050 119.989 119.950 -0.018 0.000 2.467 131 F HA 0.274 4.800 4.527 -0.001 0.000 0.362 131 F C 1.825 177.590 175.800 -0.059 0.000 1.090 131 F CA 0.471 58.429 58.000 -0.071 0.000 1.202 131 F CB 0.232 39.160 39.000 -0.120 0.000 1.113 131 F HN 0.335 nan 8.300 nan 0.000 0.541 132 G N 3.862 112.698 108.800 0.059 0.000 3.581 132 G HA2 0.429 4.388 3.960 -0.001 0.000 0.255 132 G HA3 0.429 4.388 3.960 -0.001 0.000 0.255 132 G C -0.565 174.319 174.900 -0.026 0.000 1.121 132 G CA -0.071 45.040 45.100 0.018 0.000 1.739 132 G HN 0.411 nan 8.290 nan 0.000 0.646 133 V N -0.565 119.314 119.914 -0.058 0.000 3.001 133 V HA 0.758 4.878 4.120 -0.001 0.000 0.314 133 V C -0.125 175.796 176.094 -0.288 0.000 1.099 133 V CA -0.754 61.396 62.300 -0.251 0.000 0.989 133 V CB 2.219 33.774 31.823 -0.447 0.000 1.040 133 V HN 0.229 nan 8.190 nan 0.000 0.434 134 S N 0.891 116.339 115.700 -0.420 0.000 2.569 134 S HA 0.900 5.370 4.470 -0.001 0.000 0.280 134 S C -1.760 172.586 174.600 -0.424 0.000 1.111 134 S CA -0.300 57.741 58.200 -0.265 0.000 0.887 134 S CB 1.472 64.598 63.200 -0.124 0.000 1.095 134 S HN 0.439 nan 8.310 nan 0.000 0.476 135 F N 1.396 121.311 119.950 -0.059 0.000 2.591 135 F HA 0.580 5.107 4.527 -0.001 0.000 0.309 135 F C -0.545 175.128 175.800 -0.212 0.000 1.098 135 F CA -0.794 57.059 58.000 -0.246 0.000 0.937 135 F CB 1.327 40.015 39.000 -0.521 0.000 1.250 135 F HN 0.332 nan 8.300 nan 0.000 0.447 136 I N 4.061 124.609 120.570 -0.037 0.000 2.390 136 I HA 0.273 4.443 4.170 -0.001 0.000 0.283 136 I C -1.280 174.771 176.117 -0.110 0.000 1.016 136 I CA -0.736 60.567 61.300 0.004 0.000 1.151 136 I CB 0.898 38.888 38.000 -0.017 0.000 1.293 136 I HN 0.429 nan 8.210 nan 0.000 0.458 137 Y N 4.904 125.287 120.300 0.139 0.000 2.320 137 Y HA 0.645 5.194 4.550 -0.001 0.000 0.334 137 Y C 0.466 176.437 175.900 0.118 0.000 1.055 137 Y CA -0.798 57.359 58.100 0.094 0.000 1.143 137 Y CB 1.508 40.025 38.460 0.095 0.000 1.193 137 Y HN 0.554 nan 8.280 nan 0.000 0.477 138 A N 2.437 125.382 122.820 0.208 0.000 2.357 138 A HA 0.884 5.203 4.320 -0.001 0.000 0.295 138 A C -0.082 177.612 177.584 0.184 0.000 1.121 138 A CA 0.021 52.158 52.037 0.167 0.000 0.742 138 A CB 0.723 19.773 19.000 0.083 0.000 1.181 138 A HN 0.932 nan 8.150 nan 0.000 0.454 139 G N -0.069 108.869 108.800 0.230 0.000 2.619 139 G HA2 0.577 4.536 3.960 -0.001 0.000 0.305 139 G HA3 0.577 4.536 3.960 -0.001 0.000 0.305 139 G C -2.122 172.967 174.900 0.315 0.000 1.330 139 G CA -0.443 44.800 45.100 0.238 0.000 0.789 139 G HN 1.316 nan 8.290 nan 0.000 0.487 140 Y N 0.995 121.347 120.300 0.086 0.000 2.479 140 Y HA 0.565 5.115 4.550 -0.000 0.000 0.338 140 Y C -1.668 174.204 175.900 -0.047 0.000 1.055 140 Y CA -1.116 56.974 58.100 -0.017 0.000 1.023 140 Y CB 2.083 40.450 38.460 -0.156 0.000 1.287 140 Y HN 0.912 nan 8.280 nan 0.000 0.447 141 D N 1.528 121.755 120.400 -0.288 0.000 2.570 141 D HA 0.278 4.917 4.640 -0.001 0.000 0.244 141 D C -0.547 175.484 176.300 -0.448 0.000 1.178 141 D CA -0.705 53.190 54.000 -0.176 0.000 0.881 141 D CB 1.302 42.033 40.800 -0.114 0.000 1.453 141 D HN 0.345 nan 8.370 nan 0.000 0.447 142 D N -0.430 119.852 120.400 -0.197 0.000 2.371 142 D HA -0.031 4.609 4.640 -0.001 0.000 0.221 142 D C 1.385 177.512 176.300 -0.289 0.000 0.986 142 D CA 0.463 54.347 54.000 -0.193 0.000 0.899 142 D CB 0.029 40.787 40.800 -0.069 0.000 0.902 142 D HN 0.319 nan 8.370 nan 0.000 0.530 143 R N -0.562 119.717 120.500 -0.369 0.000 2.057 143 R HA 0.017 4.357 4.340 -0.001 0.000 0.224 143 R C 0.461 176.277 176.300 -0.807 0.000 1.136 143 R CA 0.864 56.588 56.100 -0.627 0.000 0.968 143 R CB 0.108 29.973 30.300 -0.725 0.000 0.863 143 R HN 0.238 nan 8.270 nan 0.000 0.433 144 Y N -0.237 119.946 120.300 -0.194 0.000 2.629 144 Y HA 0.318 4.867 4.550 -0.001 0.000 0.282 144 Y C 0.825 176.565 175.900 -0.267 0.000 0.994 144 Y CA -0.078 57.924 58.100 -0.163 0.000 1.126 144 Y CB 0.742 39.159 38.460 -0.071 0.000 1.187 144 Y HN 0.317 nan 8.280 nan 0.000 0.600 145 G N 0.345 108.885 108.800 -0.434 0.000 2.602 145 G HA2 -0.371 3.589 3.960 -0.001 0.000 0.306 145 G HA3 -0.371 3.589 3.960 -0.001 0.000 0.306 145 G C -0.348 174.183 174.900 -0.615 0.000 1.301 145 G CA 0.021 44.671 45.100 -0.750 0.000 0.974 145 G HN 0.303 nan 8.290 nan 0.000 0.547 146 Y N 1.960 122.244 120.300 -0.026 0.000 2.411 146 Y HA 0.513 5.062 4.550 -0.001 0.000 0.333 146 Y C 1.191 177.122 175.900 0.052 0.000 1.186 146 Y CA 0.554 58.727 58.100 0.123 0.000 1.381 146 Y CB 0.854 39.426 38.460 0.187 0.000 1.273 146 Y HN 0.550 nan 8.280 nan 0.000 0.546 147 Q N 2.415 122.349 119.800 0.225 0.000 2.340 147 Q HA 0.534 4.873 4.340 -0.001 0.000 0.276 147 Q C -1.952 174.062 176.000 0.022 0.000 1.048 147 Q CA -1.150 54.692 55.803 0.065 0.000 0.832 147 Q CB 2.926 31.754 28.738 0.149 0.000 1.373 147 Q HN 0.472 nan 8.270 nan 0.000 0.409 148 L N 2.386 123.503 121.223 -0.177 0.000 2.349 148 L HA 0.562 4.901 4.340 -0.001 0.000 0.278 148 L C -1.922 174.809 176.870 -0.232 0.000 0.996 148 L CA -0.256 54.544 54.840 -0.067 0.000 0.825 148 L CB 0.890 42.949 42.059 -0.001 0.000 1.243 148 L HN 0.583 nan 8.230 nan 0.000 0.412 149 Y N 2.113 122.567 120.300 0.257 0.000 2.570 149 Y HA 0.750 5.300 4.550 -0.001 0.000 0.345 149 Y C 0.236 176.428 175.900 0.486 0.000 1.014 149 Y CA -0.676 57.612 58.100 0.313 0.000 1.063 149 Y CB 2.653 41.203 38.460 0.149 0.000 1.272 149 Y HN 0.471 nan 8.280 nan 0.000 0.477 150 T N 1.510 116.484 114.554 0.702 0.000 2.909 150 T HA 0.634 4.984 4.350 -0.001 0.000 0.299 150 T C -1.442 173.609 174.700 0.585 0.000 1.073 150 T CA -0.784 61.686 62.100 0.617 0.000 0.999 150 T CB 1.003 70.242 68.868 0.618 0.000 1.098 150 T HN 0.679 nan 8.240 nan 0.000 0.477 151 S N 2.630 118.641 115.700 0.519 0.000 2.536 151 S HA 0.762 5.232 4.470 -0.001 0.000 0.271 151 S C -0.800 173.970 174.600 0.283 0.000 1.134 151 S CA -1.016 57.447 58.200 0.437 0.000 0.897 151 S CB 1.503 65.012 63.200 0.515 0.000 1.094 151 S HN 0.816 nan 8.310 nan 0.000 0.473 152 N N 0.797 119.623 118.700 0.210 0.000 2.741 152 N HA 0.682 5.421 4.740 -0.001 0.000 0.310 152 N C -2.630 172.945 175.510 0.109 0.000 1.295 152 N CA -2.196 50.926 53.050 0.121 0.000 0.893 152 N CB -0.345 38.205 38.487 0.104 0.000 1.247 152 N HN 0.271 nan 8.380 nan 0.000 0.596 153 P HA -0.059 nan 4.420 nan 0.000 0.221 153 P C 0.906 178.272 177.300 0.109 0.000 1.150 153 P CA 1.249 64.407 63.100 0.097 0.000 0.800 153 P CB 0.024 31.766 31.700 0.069 0.000 0.787 154 S N -1.314 114.440 115.700 0.090 0.000 2.515 154 S HA 0.095 4.565 4.470 -0.001 0.000 0.231 154 S C 1.707 176.365 174.600 0.098 0.000 0.987 154 S CA 0.930 59.177 58.200 0.079 0.000 0.936 154 S CB -1.378 61.856 63.200 0.057 0.000 0.766 154 S HN 0.271 nan 8.310 nan 0.000 0.528 155 G N 0.399 109.273 108.800 0.124 0.000 2.159 155 G HA2 -0.211 3.749 3.960 -0.001 0.000 0.227 155 G HA3 -0.211 3.749 3.960 -0.001 0.000 0.227 155 G C -0.277 174.711 174.900 0.147 0.000 0.986 155 G CA -0.099 45.085 45.100 0.139 0.000 0.651 155 G HN 0.603 nan 8.290 nan 0.000 0.523 156 N N -0.167 118.611 118.700 0.130 0.000 2.492 156 N HA 0.725 5.464 4.740 -0.001 0.000 0.289 156 N C -0.293 175.331 175.510 0.190 0.000 1.133 156 N CA -0.128 52.976 53.050 0.090 0.000 0.961 156 N CB 0.825 39.331 38.487 0.031 0.000 1.186 156 N HN 0.586 nan 8.380 nan 0.000 0.493 157 Y N -2.389 117.953 120.300 0.070 0.000 2.581 157 Y HA 0.834 5.384 4.550 -0.001 0.000 0.345 157 Y C -0.450 175.503 175.900 0.089 0.000 1.036 157 Y CA -1.018 57.148 58.100 0.111 0.000 1.042 157 Y CB 1.603 40.090 38.460 0.046 0.000 1.289 157 Y HN 0.483 nan 8.280 nan 0.000 0.471 158 T N 0.191 114.953 114.554 0.347 0.000 2.802 158 T HA 0.641 4.991 4.350 -0.001 0.000 0.311 158 T C -1.205 173.527 174.700 0.053 0.000 1.405 158 T CA -0.219 61.918 62.100 0.062 0.000 1.016 158 T CB 1.266 69.970 68.868 -0.273 0.000 1.352 158 T HN 1.487 nan 8.240 nan 0.000 0.498 159 G N 1.645 110.296 108.800 -0.249 0.000 2.384 159 G HA2 0.580 4.540 3.960 -0.001 0.000 0.316 159 G HA3 0.580 4.540 3.960 -0.001 0.000 0.316 159 G C -1.071 173.513 174.900 -0.527 0.000 1.160 159 G CA -0.760 44.074 45.100 -0.442 0.000 0.936 159 G HN 0.589 nan 8.290 nan 0.000 0.455 160 W N 1.080 122.293 121.300 -0.145 0.000 2.481 160 W HA 0.563 5.223 4.660 -0.001 0.000 0.369 160 W C 1.244 177.673 176.519 -0.151 0.000 1.235 160 W CA -0.954 56.321 57.345 -0.117 0.000 1.344 160 W CB 1.698 31.102 29.460 -0.093 0.000 1.360 160 W HN 0.328 nan 8.180 nan 0.000 0.658 161 K N 0.571 121.041 120.400 0.116 0.000 2.348 161 K HA 0.462 4.782 4.320 -0.001 0.000 0.194 161 K C -0.251 176.192 176.600 -0.261 0.000 1.052 161 K CA 0.294 56.548 56.287 -0.054 0.000 1.004 161 K CB 0.675 33.172 32.500 -0.005 0.000 0.873 161 K HN 0.358 nan 8.250 nan 0.000 0.523 162 A N 1.498 124.202 122.820 -0.193 0.000 2.512 162 A HA 0.473 4.793 4.320 -0.001 0.000 0.290 162 A C -1.706 175.745 177.584 -0.221 0.000 1.041 162 A CA -0.689 51.168 52.037 -0.300 0.000 0.911 162 A CB 0.710 19.368 19.000 -0.570 0.000 1.407 162 A HN 0.085 nan 8.150 nan 0.000 0.398 163 I N 1.714 122.128 120.570 -0.261 0.000 2.934 163 I HA 0.859 5.029 4.170 -0.001 0.000 0.306 163 I C -0.077 175.825 176.117 -0.359 0.000 1.110 163 I CA -0.126 60.886 61.300 -0.480 0.000 1.019 163 I CB 2.477 39.958 38.000 -0.864 0.000 1.227 163 I HN 0.970 nan 8.210 nan 0.000 0.434 164 S N 5.503 120.968 115.700 -0.391 0.000 2.549 164 S HA 0.938 5.408 4.470 -0.001 0.000 0.280 164 S C -0.983 173.466 174.600 -0.251 0.000 1.109 164 S CA -0.299 57.745 58.200 -0.261 0.000 0.905 164 S CB 1.466 64.544 63.200 -0.204 0.000 1.081 164 S HN 1.330 nan 8.310 nan 0.000 0.477 165 V N -1.148 118.660 119.914 -0.176 0.000 3.114 165 V HA 1.036 5.155 4.120 -0.001 0.000 0.308 165 V C 0.463 176.493 176.094 -0.106 0.000 1.168 165 V CA 0.184 62.401 62.300 -0.139 0.000 1.015 165 V CB 0.787 32.541 31.823 -0.114 0.000 1.050 165 V HN 2.374 nan 8.190 nan 0.000 0.433 166 G N 0.973 109.720 108.800 -0.088 0.000 2.408 166 G HA2 0.453 4.412 3.960 -0.001 0.000 0.204 166 G HA3 0.453 4.412 3.960 -0.001 0.000 0.204 166 G C 0.162 175.029 174.900 -0.056 0.000 1.186 166 G CA -0.140 44.919 45.100 -0.068 0.000 1.139 166 G HN 2.383 nan 8.290 nan 0.000 0.563 167 A N -0.188 122.609 122.820 -0.039 0.000 2.332 167 A HA 0.593 4.912 4.320 -0.001 0.000 0.258 167 A C 1.133 178.697 177.584 -0.033 0.000 1.087 167 A CA 0.866 52.889 52.037 -0.023 0.000 0.802 167 A CB -0.137 18.860 19.000 -0.004 0.000 1.042 167 A HN 1.770 nan 8.150 nan 0.000 0.489 168 N N 0.651 119.337 118.700 -0.024 0.000 2.708 168 N HA -0.170 4.570 4.740 -0.001 0.000 0.251 168 N C 0.831 176.315 175.510 -0.043 0.000 1.017 168 N CA 1.276 54.310 53.050 -0.027 0.000 0.742 168 N CB -1.339 37.136 38.487 -0.020 0.000 0.943 168 N HN 0.736 nan 8.380 nan 0.000 0.539 169 T N -0.902 113.619 114.554 -0.056 0.000 2.759 169 T HA -0.115 4.235 4.350 -0.001 0.000 0.269 169 T C 1.882 176.539 174.700 -0.072 0.000 1.042 169 T CA 1.614 63.666 62.100 -0.080 0.000 1.140 169 T CB 0.019 68.831 68.868 -0.093 0.000 0.864 169 T HN 0.420 nan 8.240 nan 0.000 0.455 170 S N 1.235 116.906 115.700 -0.049 0.000 2.353 170 S HA -0.126 4.344 4.470 -0.001 0.000 0.222 170 S C 2.500 177.081 174.600 -0.033 0.000 1.035 170 S CA 1.186 59.365 58.200 -0.035 0.000 1.025 170 S CB -0.641 62.547 63.200 -0.020 0.000 0.902 170 S HN 0.629 nan 8.310 nan 0.000 0.440 171 A N 1.874 124.676 122.820 -0.028 0.000 1.828 171 A HA 0.094 4.413 4.320 -0.001 0.000 0.215 171 A C 2.438 180.003 177.584 -0.032 0.000 1.203 171 A CA 1.946 53.969 52.037 -0.023 0.000 0.614 171 A CB -1.549 17.440 19.000 -0.018 0.000 0.844 171 A HN 0.547 nan 8.150 nan 0.000 0.445 172 A N -1.387 121.407 122.820 -0.043 0.000 1.915 172 A HA -0.331 3.988 4.320 -0.001 0.000 0.220 172 A C 2.166 179.708 177.584 -0.070 0.000 1.198 172 A CA 2.664 54.667 52.037 -0.056 0.000 0.647 172 A CB -0.718 18.238 19.000 -0.075 0.000 0.825 172 A HN 0.565 nan 8.150 nan 0.000 0.456 173 Q N -0.752 118.996 119.800 -0.086 0.000 2.084 173 Q HA -0.110 4.230 4.340 -0.001 0.000 0.202 173 Q C 2.168 178.136 176.000 -0.053 0.000 0.978 173 Q CA 2.441 58.184 55.803 -0.100 0.000 0.844 173 Q CB -0.993 27.675 28.738 -0.116 0.000 0.898 173 Q HN 0.642 nan 8.270 nan 0.000 0.426 174 T N 0.793 115.328 114.554 -0.032 0.000 2.652 174 T HA -0.159 4.190 4.350 -0.001 0.000 0.267 174 T C 1.768 176.469 174.700 0.001 0.000 1.039 174 T CA 1.354 63.449 62.100 -0.009 0.000 1.153 174 T CB -0.504 68.361 68.868 -0.006 0.000 0.863 174 T HN 0.254 nan 8.240 nan 0.000 0.428 175 L N 0.344 121.566 121.223 -0.003 0.000 2.013 175 L HA -0.141 4.199 4.340 -0.001 0.000 0.212 175 L C 2.403 179.285 176.870 0.021 0.000 1.073 175 L CA 1.387 56.232 54.840 0.009 0.000 0.753 175 L CB -0.360 41.701 42.059 0.003 0.000 0.890 175 L HN 0.298 nan 8.230 nan 0.000 0.432 176 L N -1.151 120.077 121.223 0.008 0.000 1.976 176 L HA -0.307 4.033 4.340 -0.001 0.000 0.209 176 L C 2.572 179.482 176.870 0.067 0.000 1.071 176 L CA 1.631 56.485 54.840 0.024 0.000 0.746 176 L CB -0.671 41.364 42.059 -0.039 0.000 0.890 176 L HN 0.360 nan 8.230 nan 0.000 0.432 177 Q N -0.461 119.365 119.800 0.042 0.000 2.344 177 Q HA -0.298 4.042 4.340 -0.001 0.000 0.212 177 Q C 2.137 178.188 176.000 0.083 0.000 0.991 177 Q CA 1.980 57.825 55.803 0.069 0.000 0.897 177 Q CB -0.029 28.735 28.738 0.043 0.000 0.915 177 Q HN 0.478 nan 8.270 nan 0.000 0.438 178 M N -0.666 118.974 119.600 0.067 0.000 2.257 178 M HA -0.092 4.388 4.480 -0.001 0.000 0.260 178 M C 0.701 177.040 176.300 0.064 0.000 1.102 178 M CA 1.518 56.852 55.300 0.056 0.000 1.169 178 M CB 0.310 32.934 32.600 0.038 0.000 1.323 178 M HN 0.093 nan 8.290 nan 0.000 0.447 179 D N -0.533 119.911 120.400 0.074 0.000 2.333 179 D HA -0.072 4.568 4.640 -0.001 0.000 0.208 179 D C 0.112 176.469 176.300 0.094 0.000 0.984 179 D CA 0.258 54.300 54.000 0.069 0.000 0.873 179 D CB -0.370 40.466 40.800 0.060 0.000 0.935 179 D HN 0.330 nan 8.370 nan 0.000 0.521 180 Y N 3.150 123.457 120.300 0.012 0.000 2.770 180 Y HA -0.028 4.521 4.550 -0.001 0.000 0.342 180 Y C 0.086 175.996 175.900 0.016 0.000 1.221 180 Y CA -0.300 57.809 58.100 0.014 0.000 1.560 180 Y CB -0.093 38.377 38.460 0.017 0.000 1.213 180 Y HN -0.321 nan 8.280 nan 0.000 0.525 181 K N 5.412 125.519 120.400 -0.488 0.000 2.248 181 K HA 0.069 4.389 4.320 -0.001 0.000 0.281 181 K C -0.515 175.598 176.600 -0.813 0.000 1.054 181 K CA -0.683 55.327 56.287 -0.461 0.000 0.903 181 K CB 0.708 33.079 32.500 -0.216 0.000 1.077 181 K HN 0.535 nan 8.250 nan 0.000 0.474 182 D N 3.522 123.531 120.400 -0.653 0.000 2.598 182 D HA -0.056 4.584 4.640 -0.001 0.000 0.231 182 D C 0.066 176.241 176.300 -0.208 0.000 1.127 182 D CA 0.811 54.525 54.000 -0.476 0.000 1.126 182 D CB -0.263 40.430 40.800 -0.177 0.000 1.124 182 D HN 0.787 nan 8.370 nan 0.000 0.485 183 D N 0.229 120.518 120.400 -0.186 0.000 3.793 183 D HA -0.144 4.496 4.640 -0.001 0.000 0.463 183 D C 0.444 176.721 176.300 -0.039 0.000 0.429 183 D CA -0.459 53.507 54.000 -0.056 0.000 0.891 183 D CB -1.461 39.309 40.800 -0.050 0.000 1.503 183 D HN 0.235 nan 8.370 nan 0.000 0.205 184 M N 1.617 121.157 119.600 -0.099 0.000 2.166 184 M HA -0.122 4.358 4.480 -0.001 0.000 0.468 184 M C -0.124 176.190 176.300 0.023 0.000 1.270 184 M CA 0.671 55.949 55.300 -0.037 0.000 0.685 184 M CB 0.515 33.099 32.600 -0.026 0.000 1.934 184 M HN 0.107 nan 8.290 nan 0.000 0.548 185 K N 3.607 124.019 120.400 0.021 0.000 2.120 185 K HA 0.167 4.486 4.320 -0.001 0.000 0.245 185 K C 0.770 177.392 176.600 0.036 0.000 1.024 185 K CA -0.187 56.116 56.287 0.027 0.000 0.906 185 K CB 0.969 33.483 32.500 0.024 0.000 1.051 185 K HN 0.717 nan 8.250 nan 0.000 0.491 186 V N 1.574 121.505 119.914 0.027 0.000 2.233 186 V HA -0.265 3.855 4.120 -0.001 0.000 0.247 186 V C 1.443 177.571 176.094 0.057 0.000 1.050 186 V CA 2.066 64.386 62.300 0.033 0.000 1.010 186 V CB -0.380 31.459 31.823 0.027 0.000 0.637 186 V HN 0.700 nan 8.190 nan 0.000 0.444 187 D N 0.068 120.503 120.400 0.058 0.000 2.403 187 D HA -0.123 4.517 4.640 -0.001 0.000 0.227 187 D C 1.295 177.629 176.300 0.057 0.000 0.995 187 D CA 0.899 54.938 54.000 0.063 0.000 0.928 187 D CB -0.123 40.708 40.800 0.052 0.000 0.887 187 D HN 0.579 nan 8.370 nan 0.000 0.529 188 D N -0.226 120.208 120.400 0.056 0.000 2.388 188 D HA 0.082 4.721 4.640 -0.001 0.000 0.208 188 D C 1.926 178.272 176.300 0.075 0.000 1.035 188 D CA 0.137 54.171 54.000 0.056 0.000 0.875 188 D CB 0.335 41.162 40.800 0.045 0.000 0.984 188 D HN 0.096 nan 8.370 nan 0.000 0.508 189 A N 1.317 124.187 122.820 0.082 0.000 1.898 189 A HA -0.004 4.315 4.320 -0.001 0.000 0.214 189 A C 2.227 179.872 177.584 0.102 0.000 1.183 189 A CA 0.463 52.554 52.037 0.091 0.000 0.622 189 A CB -0.573 18.472 19.000 0.074 0.000 0.824 189 A HN 0.150 nan 8.150 nan 0.000 0.444 190 I N -0.128 120.512 120.570 0.116 0.000 2.454 190 I HA -0.223 3.947 4.170 -0.001 0.000 0.254 190 I C 2.372 178.578 176.117 0.149 0.000 1.156 190 I CA 1.654 63.061 61.300 0.179 0.000 1.433 190 I CB -0.500 37.581 38.000 0.133 0.000 1.082 190 I HN 0.535 nan 8.210 nan 0.000 0.432 191 E N 2.339 122.596 120.200 0.096 0.000 2.006 191 E HA -0.215 4.135 4.350 -0.001 0.000 0.192 191 E C 2.341 178.993 176.600 0.087 0.000 0.993 191 E CA 1.164 57.608 56.400 0.073 0.000 0.808 191 E CB -0.176 29.557 29.700 0.055 0.000 0.764 191 E HN 0.513 nan 8.360 nan 0.000 0.449 192 L N 0.620 121.894 121.223 0.084 0.000 2.261 192 L HA -0.173 4.167 4.340 -0.001 0.000 0.216 192 L C 2.478 179.394 176.870 0.076 0.000 1.114 192 L CA 1.001 55.887 54.840 0.076 0.000 0.777 192 L CB -0.404 41.706 42.059 0.084 0.000 0.910 192 L HN 0.284 nan 8.230 nan 0.000 0.440 193 A N 0.238 123.126 122.820 0.113 0.000 1.845 193 A HA -0.214 4.106 4.320 -0.001 0.000 0.215 193 A C 2.072 179.739 177.584 0.138 0.000 1.195 193 A CA 1.624 53.729 52.037 0.114 0.000 0.616 193 A CB -0.659 18.491 19.000 0.250 0.000 0.832 193 A HN 0.441 nan 8.150 nan 0.000 0.443 194 L N -0.846 120.504 121.223 0.212 0.000 2.109 194 L HA -0.066 4.273 4.340 -0.001 0.000 0.207 194 L C 2.382 179.304 176.870 0.088 0.000 1.086 194 L CA 1.466 56.406 54.840 0.167 0.000 0.760 194 L CB -0.396 41.750 42.059 0.145 0.000 0.910 194 L HN 0.377 nan 8.230 nan 0.000 0.437 195 K N -0.382 120.062 120.400 0.073 0.000 2.633 195 K HA -0.102 4.217 4.320 -0.001 0.000 0.193 195 K C 0.933 177.556 176.600 0.038 0.000 1.033 195 K CA 1.004 57.320 56.287 0.050 0.000 0.980 195 K CB 0.058 32.586 32.500 0.048 0.000 0.800 195 K HN 0.288 nan 8.250 nan 0.000 0.493 196 T N -0.608 113.967 114.554 0.035 0.000 3.313 196 T HA 0.123 4.473 4.350 -0.001 0.000 0.266 196 T C 1.412 176.117 174.700 0.009 0.000 0.987 196 T CA -0.271 61.837 62.100 0.014 0.000 1.086 196 T CB -0.018 68.849 68.868 -0.002 0.000 1.159 196 T HN 0.033 nan 8.240 nan 0.000 0.450 197 L N 2.330 123.562 121.223 0.016 0.000 2.081 197 L HA -0.164 4.176 4.340 -0.001 0.000 0.212 197 L C 2.890 179.774 176.870 0.022 0.000 1.080 197 L CA 1.758 56.604 54.840 0.012 0.000 0.754 197 L CB -0.705 41.371 42.059 0.029 0.000 0.893 197 L HN 0.419 nan 8.230 nan 0.000 0.433 198 S N 0.354 116.076 115.700 0.036 0.000 2.363 198 S HA -0.267 4.203 4.470 -0.001 0.000 0.218 198 S C 1.869 176.481 174.600 0.019 0.000 1.035 198 S CA 1.269 59.488 58.200 0.032 0.000 1.043 198 S CB -0.552 62.670 63.200 0.036 0.000 0.986 198 S HN 0.348 nan 8.310 nan 0.000 0.423 199 K N 1.393 121.803 120.400 0.017 0.000 2.173 199 K HA -0.111 4.208 4.320 -0.001 0.000 0.207 199 K C 1.678 178.281 176.600 0.005 0.000 1.046 199 K CA 1.664 57.958 56.287 0.011 0.000 0.929 199 K CB -0.760 31.746 32.500 0.010 0.000 0.720 199 K HN 0.794 nan 8.250 nan 0.000 0.453 200 T N -1.393 113.162 114.554 0.001 0.000 3.258 200 T HA 0.170 4.520 4.350 -0.001 0.000 0.259 200 T C 0.295 174.993 174.700 -0.004 0.000 0.963 200 T CA -0.681 61.416 62.100 -0.005 0.000 0.919 200 T CB 0.260 69.119 68.868 -0.015 0.000 1.110 200 T HN -0.115 nan 8.240 nan 0.000 0.550 201 T N 0.584 115.139 114.554 0.001 0.000 2.855 201 T HA 0.535 4.884 4.350 -0.001 0.000 0.275 201 T C -0.080 174.621 174.700 0.001 0.000 1.022 201 T CA -0.546 61.555 62.100 0.001 0.000 0.977 201 T CB 1.386 70.258 68.868 0.006 0.000 1.559 201 T HN 0.124 nan 8.240 nan 0.000 0.600 202 D N -0.256 120.144 120.400 0.001 0.000 3.081 202 D HA 0.216 4.855 4.640 -0.001 0.000 0.243 202 D C 0.141 176.442 176.300 0.001 0.000 1.388 202 D CA 0.048 54.048 54.000 0.000 0.000 1.245 202 D CB -0.340 40.458 40.800 -0.002 0.000 1.319 202 D HN 0.368 nan 8.370 nan 0.000 0.377 203 S N 0.989 116.689 115.700 0.000 0.000 2.930 203 S HA -0.131 4.339 4.470 -0.001 0.000 0.351 203 S C 1.392 175.994 174.600 0.005 0.000 1.210 203 S CA 0.234 58.434 58.200 0.001 0.000 0.993 203 S CB 0.413 63.613 63.200 -0.000 0.000 0.682 203 S HN 0.163 nan 8.310 nan 0.000 0.484 204 S N 1.820 117.523 115.700 0.005 0.000 2.389 204 S HA -0.072 4.397 4.470 -0.001 0.000 0.231 204 S C 0.816 175.423 174.600 0.011 0.000 1.052 204 S CA 1.355 59.559 58.200 0.007 0.000 1.053 204 S CB -0.177 63.028 63.200 0.007 0.000 0.886 204 S HN 1.029 nan 8.310 nan 0.000 0.456 205 A N -0.185 122.642 122.820 0.013 0.000 2.572 205 A HA 0.664 4.984 4.320 -0.001 0.000 0.295 205 A C -1.334 176.264 177.584 0.022 0.000 1.072 205 A CA -0.720 51.328 52.037 0.019 0.000 0.691 205 A CB 0.972 19.986 19.000 0.023 0.000 1.291 205 A HN 0.161 nan 8.150 nan 0.000 0.404 206 L N 2.652 123.893 121.223 0.030 0.000 2.363 206 L HA 0.429 4.769 4.340 -0.001 0.000 0.286 206 L C 0.699 177.600 176.870 0.051 0.000 1.106 206 L CA 0.525 55.387 54.840 0.037 0.000 0.859 206 L CB -0.011 42.075 42.059 0.046 0.000 1.223 206 L HN 0.737 nan 8.230 nan 0.000 0.446 207 T N 1.089 115.665 114.554 0.035 0.000 2.845 207 T HA 0.191 4.541 4.350 -0.001 0.000 0.288 207 T C 1.210 175.925 174.700 0.024 0.000 0.980 207 T CA -0.078 62.052 62.100 0.049 0.000 1.071 207 T CB 0.560 69.428 68.868 -0.001 0.000 0.941 207 T HN 0.562 nan 8.240 nan 0.000 0.487 208 Y N 2.833 123.149 120.300 0.026 0.000 2.069 208 Y HA -0.284 4.266 4.550 -0.000 0.000 0.278 208 Y C 1.880 177.807 175.900 0.044 0.000 1.175 208 Y CA 1.966 60.087 58.100 0.034 0.000 1.134 208 Y CB -1.194 37.278 38.460 0.020 0.000 0.965 208 Y HN 0.694 nan 8.280 nan 0.000 0.498 209 D N 0.679 120.244 120.400 -1.392 0.000 2.417 209 D HA -0.256 4.383 4.640 -0.001 0.000 0.225 209 D C 1.315 177.406 176.300 -0.348 0.000 0.983 209 D CA 1.265 54.690 54.000 -0.958 0.000 0.949 209 D CB -0.575 39.705 40.800 -0.866 0.000 0.879 209 D HN 0.596 nan 8.370 nan 0.000 0.520 210 R N -0.140 120.230 120.500 -0.217 0.000 2.696 210 R HA 0.399 4.739 4.340 -0.001 0.000 0.355 210 R C -0.516 175.776 176.300 -0.013 0.000 1.138 210 R CA -0.205 55.842 56.100 -0.089 0.000 1.059 210 R CB 0.011 30.272 30.300 -0.065 0.000 1.380 210 R HN 0.095 nan 8.270 nan 0.000 0.578 211 L N -0.463 120.774 121.223 0.022 0.000 2.397 211 L HA 0.546 4.886 4.340 -0.001 0.000 0.251 211 L C -0.996 175.948 176.870 0.122 0.000 1.064 211 L CA -0.947 53.962 54.840 0.114 0.000 0.859 211 L CB 2.711 44.924 42.059 0.256 0.000 1.468 211 L HN 0.092 nan 8.230 nan 0.000 0.411 212 E N 0.988 121.268 120.200 0.134 0.000 2.349 212 E HA 0.403 4.752 4.350 -0.001 0.000 0.290 212 E C -1.864 174.716 176.600 -0.034 0.000 0.901 212 E CA -0.337 56.107 56.400 0.074 0.000 0.800 212 E CB 2.327 32.005 29.700 -0.036 0.000 1.303 212 E HN 0.162 nan 8.360 nan 0.000 0.397 213 F N 1.297 121.166 119.950 -0.134 0.000 2.561 213 F HA 0.835 5.362 4.527 -0.001 0.000 0.321 213 F C 0.028 175.575 175.800 -0.422 0.000 1.065 213 F CA -0.506 57.282 58.000 -0.353 0.000 0.934 213 F CB 2.224 40.858 39.000 -0.611 0.000 1.215 213 F HN 0.530 nan 8.300 nan 0.000 0.471 214 A N 0.838 123.455 122.820 -0.338 0.000 2.599 214 A HA 0.754 5.074 4.320 -0.001 0.000 0.294 214 A C -1.033 176.426 177.584 -0.207 0.000 1.055 214 A CA -0.403 51.501 52.037 -0.221 0.000 0.683 214 A CB 1.474 20.413 19.000 -0.102 0.000 1.278 214 A HN 0.898 nan 8.150 nan 0.000 0.412 215 T N -1.349 113.153 114.554 -0.087 0.000 2.843 215 T HA 0.773 5.123 4.350 -0.001 0.000 0.302 215 T C -1.010 173.687 174.700 -0.005 0.000 1.232 215 T CA -0.532 61.546 62.100 -0.037 0.000 1.009 215 T CB 1.224 70.104 68.868 0.020 0.000 1.254 215 T HN 0.764 nan 8.240 nan 0.000 0.504 216 I N 1.513 122.089 120.570 0.010 0.000 2.439 216 I HA 0.501 4.671 4.170 -0.001 0.000 0.285 216 I C -0.168 175.996 176.117 0.079 0.000 1.021 216 I CA -0.842 60.495 61.300 0.061 0.000 1.091 216 I CB 1.710 39.796 38.000 0.143 0.000 1.242 216 I HN 0.546 nan 8.210 nan 0.000 0.439 217 R N 5.543 126.117 120.500 0.123 0.000 2.854 217 R HA 0.789 5.128 4.340 -0.001 0.000 0.271 217 R C -0.956 175.463 176.300 0.199 0.000 0.994 217 R CA -1.141 55.051 56.100 0.153 0.000 0.945 217 R CB 3.112 33.499 30.300 0.144 0.000 1.194 217 R HN 0.422 nan 8.270 nan 0.000 0.476 218 K N 0.004 120.528 120.400 0.207 0.000 2.685 218 K HA 0.521 4.841 4.320 -0.001 0.000 0.290 218 K C -1.470 175.190 176.600 0.101 0.000 1.018 218 K CA -0.538 55.803 56.287 0.091 0.000 0.860 218 K CB 2.243 34.670 32.500 -0.122 0.000 1.498 218 K HN 0.778 nan 8.250 nan 0.000 0.390 219 G N 0.092 108.918 108.800 0.043 0.000 2.588 219 G HA2 0.502 4.461 3.960 -0.001 0.000 0.281 219 G HA3 0.502 4.461 3.960 -0.001 0.000 0.281 219 G C -0.080 174.837 174.900 0.029 0.000 1.223 219 G CA 0.088 45.220 45.100 0.054 0.000 0.871 219 G HN 0.606 nan 8.290 nan 0.000 0.492 220 A N -0.296 122.543 122.820 0.032 0.000 1.872 220 A HA 0.073 4.393 4.320 -0.001 0.000 0.214 220 A C 1.856 179.447 177.584 0.012 0.000 1.187 220 A CA 2.058 54.108 52.037 0.022 0.000 0.614 220 A CB -1.132 17.882 19.000 0.023 0.000 0.826 220 A HN 0.735 nan 8.150 nan 0.000 0.442 221 N N 0.097 118.803 118.700 0.011 0.000 2.025 221 N HA -0.212 4.528 4.740 -0.001 0.000 0.188 221 N C 0.137 175.644 175.510 -0.004 0.000 1.058 221 N CA 1.489 54.540 53.050 0.001 0.000 0.905 221 N CB -0.316 38.170 38.487 -0.001 0.000 1.060 221 N HN 0.367 nan 8.380 nan 0.000 0.577 222 D N -0.211 120.185 120.400 -0.007 0.000 2.342 222 D HA 0.045 4.684 4.640 -0.001 0.000 0.260 222 D C 0.551 176.845 176.300 -0.009 0.000 1.278 222 D CA 0.007 54.002 54.000 -0.009 0.000 0.910 222 D CB 0.612 41.408 40.800 -0.006 0.000 1.079 222 D HN 0.546 nan 8.370 nan 0.000 0.496 223 G N 3.434 112.229 108.800 -0.008 0.000 2.687 223 G HA2 -0.177 3.783 3.960 -0.001 0.000 0.209 223 G HA3 -0.177 3.783 3.960 -0.001 0.000 0.209 223 G C 0.701 175.584 174.900 -0.028 0.000 1.146 223 G CA 0.548 45.643 45.100 -0.009 0.000 0.787 223 G HN 0.404 nan 8.290 nan 0.000 0.532 224 E N -1.626 118.551 120.200 -0.038 0.000 2.440 224 E HA 0.528 4.878 4.350 -0.001 0.000 0.263 224 E C -0.273 176.273 176.600 -0.090 0.000 0.938 224 E CA -0.688 55.670 56.400 -0.070 0.000 0.831 224 E CB 1.828 31.514 29.700 -0.022 0.000 1.456 224 E HN 0.085 nan 8.360 nan 0.000 0.427 225 V N 0.113 119.958 119.914 -0.114 0.000 2.465 225 V HA 0.497 4.616 4.120 -0.001 0.000 0.279 225 V C -0.851 175.295 176.094 0.086 0.000 1.045 225 V CA -0.659 61.597 62.300 -0.072 0.000 0.938 225 V CB 0.677 32.405 31.823 -0.159 0.000 0.986 225 V HN 0.552 nan 8.190 nan 0.000 0.467 226 Y N 4.053 124.352 120.300 -0.002 0.000 2.328 226 Y HA 0.515 5.065 4.550 -0.000 0.000 0.337 226 Y C 0.007 175.941 175.900 0.056 0.000 1.008 226 Y CA -0.806 57.309 58.100 0.026 0.000 1.129 226 Y CB 1.643 40.119 38.460 0.027 0.000 1.185 226 Y HN 0.892 nan 8.280 nan 0.000 0.476 227 Q N 5.943 125.429 119.800 -0.523 0.000 2.348 227 Q HA 0.355 4.695 4.340 -0.001 0.000 0.265 227 Q C -1.533 174.115 176.000 -0.586 0.000 0.998 227 Q CA -1.009 54.556 55.803 -0.397 0.000 0.831 227 Q CB 1.061 29.705 28.738 -0.156 0.000 1.251 227 Q HN 0.630 nan 8.270 nan 0.000 0.456 228 K N 4.369 124.537 120.400 -0.386 0.000 2.270 228 K HA 0.490 4.810 4.320 -0.001 0.000 0.255 228 K C -1.383 175.269 176.600 0.086 0.000 0.936 228 K CA -0.404 55.782 56.287 -0.169 0.000 0.809 228 K CB 1.154 33.648 32.500 -0.010 0.000 1.131 228 K HN 0.612 nan 8.250 nan 0.000 0.427 229 I N 5.847 126.493 120.570 0.128 0.000 2.428 229 I HA 0.260 4.429 4.170 -0.001 0.000 0.279 229 I C -0.442 175.863 176.117 0.314 0.000 1.040 229 I CA -1.001 60.399 61.300 0.167 0.000 1.171 229 I CB 0.355 38.389 38.000 0.057 0.000 1.312 229 I HN 0.480 nan 8.210 nan 0.000 0.470 230 F N 5.111 125.093 119.950 0.053 0.000 2.647 230 F HA -0.036 4.491 4.527 -0.000 0.000 0.363 230 F C 1.077 176.909 175.800 0.054 0.000 1.130 230 F CA 0.057 58.093 58.000 0.060 0.000 1.351 230 F CB 0.019 39.074 39.000 0.091 0.000 1.026 230 F HN 0.351 nan 8.300 nan 0.000 0.607 231 K N 4.521 125.021 120.400 0.165 0.000 2.095 231 K HA 0.268 4.588 4.320 -0.001 0.000 0.252 231 K C -1.772 174.903 176.600 0.125 0.000 0.977 231 K CA -1.522 54.830 56.287 0.107 0.000 0.900 231 K CB 0.658 33.182 32.500 0.040 0.000 1.060 231 K HN 0.155 nan 8.250 nan 0.000 0.449 232 P HA -0.291 nan 4.420 nan 0.000 0.218 232 P C 1.129 178.492 177.300 0.105 0.000 1.152 232 P CA 1.383 64.617 63.100 0.223 0.000 0.857 232 P CB 0.277 32.127 31.700 0.249 0.000 0.787 233 Q N 0.564 120.373 119.800 0.014 0.000 1.891 233 Q HA -0.209 4.130 4.340 -0.001 0.000 0.214 233 Q C 2.035 177.986 176.000 -0.083 0.000 0.995 233 Q CA 1.979 57.738 55.803 -0.074 0.000 0.866 233 Q CB -1.207 27.493 28.738 -0.063 0.000 0.931 233 Q HN 0.194 nan 8.270 nan 0.000 0.422 234 E N -0.168 119.981 120.200 -0.085 0.000 2.233 234 E HA -0.266 4.083 4.350 -0.001 0.000 0.210 234 E C 1.994 178.551 176.600 -0.072 0.000 1.046 234 E CA 1.566 57.884 56.400 -0.136 0.000 0.844 234 E CB -0.420 29.107 29.700 -0.290 0.000 0.741 234 E HN 0.448 nan 8.360 nan 0.000 0.465 235 I N 0.647 121.229 120.570 0.020 0.000 2.086 235 I HA -0.286 3.884 4.170 -0.001 0.000 0.233 235 I C 2.579 178.688 176.117 -0.013 0.000 1.060 235 I CA 1.236 62.565 61.300 0.048 0.000 1.326 235 I CB -0.371 37.736 38.000 0.179 0.000 1.067 235 I HN 0.007 nan 8.210 nan 0.000 0.398 236 K N 0.750 121.110 120.400 -0.066 0.000 2.304 236 K HA -0.265 4.055 4.320 -0.001 0.000 0.204 236 K C 1.461 177.976 176.600 -0.142 0.000 1.044 236 K CA 1.879 58.035 56.287 -0.219 0.000 0.932 236 K CB -0.057 32.040 32.500 -0.672 0.000 0.735 236 K HN 0.412 nan 8.250 nan 0.000 0.468 237 D N 0.160 120.490 120.400 -0.118 0.000 2.255 237 D HA -0.102 4.538 4.640 -0.001 0.000 0.224 237 D C 1.789 178.046 176.300 -0.072 0.000 0.997 237 D CA 0.830 54.773 54.000 -0.095 0.000 0.906 237 D CB -0.231 40.509 40.800 -0.099 0.000 1.047 237 D HN 0.156 nan 8.370 nan 0.000 0.458 238 I N 1.440 121.965 120.570 -0.075 0.000 2.623 238 I HA -0.213 3.956 4.170 -0.001 0.000 0.261 238 I C 1.954 178.031 176.117 -0.067 0.000 1.204 238 I CA 0.616 61.876 61.300 -0.067 0.000 1.444 238 I CB -0.062 37.899 38.000 -0.065 0.000 1.094 238 I HN -0.061 nan 8.210 nan 0.000 0.451 239 L N -0.893 120.293 121.223 -0.062 0.000 2.109 239 L HA -0.060 4.280 4.340 -0.001 0.000 0.207 239 L C 2.304 179.163 176.870 -0.019 0.000 1.086 239 L CA 1.517 56.335 54.840 -0.036 0.000 0.760 239 L CB -0.407 41.654 42.059 0.003 0.000 0.910 239 L HN 0.103 nan 8.230 nan 0.000 0.437 240 V N -0.586 119.312 119.914 -0.027 0.000 2.407 240 V HA -0.218 3.902 4.120 -0.001 0.000 0.245 240 V C 2.437 178.520 176.094 -0.019 0.000 1.041 240 V CA 1.583 63.870 62.300 -0.021 0.000 1.040 240 V CB -0.628 31.177 31.823 -0.031 0.000 0.671 240 V HN 0.442 nan 8.190 nan 0.000 0.455 241 K N 0.272 120.656 120.400 -0.026 0.000 2.442 241 K HA -0.209 4.111 4.320 -0.001 0.000 0.200 241 K C 1.844 178.436 176.600 -0.012 0.000 1.045 241 K CA 1.803 58.077 56.287 -0.021 0.000 0.937 241 K CB -0.069 32.416 32.500 -0.025 0.000 0.757 241 K HN 0.793 nan 8.250 nan 0.000 0.474 242 T N -4.446 110.101 114.554 -0.011 0.000 3.555 242 T HA 0.204 4.553 4.350 -0.001 0.000 0.201 242 T C 1.168 175.870 174.700 0.004 0.000 0.850 242 T CA 0.307 62.406 62.100 -0.002 0.000 1.646 242 T CB 0.303 69.171 68.868 -0.000 0.000 1.774 242 T HN 0.040 nan 8.240 nan 0.000 0.447 243 G N 0.783 109.588 108.800 0.008 0.000 4.917 243 G HA2 0.559 4.519 3.960 -0.001 0.000 0.244 243 G HA3 0.559 4.519 3.960 -0.001 0.000 0.244 243 G C -0.985 173.924 174.900 0.014 0.000 1.072 243 G CA -0.332 44.774 45.100 0.011 0.000 0.850 243 G HN 0.461 nan 8.290 nan 0.000 0.559 244 I N 0.704 121.281 120.570 0.012 0.000 2.607 244 I HA 0.354 4.524 4.170 -0.001 0.000 0.290 244 I C 0.590 176.713 176.117 0.010 0.000 1.129 244 I CA -0.331 60.979 61.300 0.017 0.000 1.042 244 I CB 2.090 40.106 38.000 0.027 0.000 1.242 244 I HN -0.004 nan 8.210 nan 0.000 0.421 245 T N 0.000 114.561 114.554 0.011 0.000 3.816 245 T HA 0.000 4.350 4.350 -0.001 0.000 0.228 245 T CA 0.000 62.103 62.100 0.006 0.000 1.349 245 T CB 0.000 68.873 68.868 0.008 0.000 0.612 245 T HN 0.000 nan 8.240 nan 0.000 0.658