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 2gpl_1_P DATA FIRST_RESID 4 DATA SEQUENCE GSRRYDSRTT YFSPEGAVYQ VEYALESISH AGTAIGIMAS DGIVLAAERK DATA SEQUENCE VTSTLLEQDS TEKLYKLNDK IAVAVAGLTA DAEILINTAR IHAQNYLKTY DATA SEQUENCE NEDIPVEILV RRLSDIKQGY TQHGGLRPFG VSFIYAGYDD RGYQLYTSNP DATA SEQUENCE SGNYTGWKAI SVGANTSAAQ TLLQMDYKDD MKVDDAIELA LKTLSKTXTD DATA SEQUENCE SLTYDRLEFA TIRANEYQKI FKPQEIKDIL VKTGIT 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 4 G HA2 0.000 nan 3.960 nan 0.000 0.244 4 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 4 G C 0.000 174.967 174.900 0.111 0.000 0.946 4 G CA 0.000 45.135 45.100 0.058 0.000 0.502 5 S N -0.639 115.130 115.700 0.115 0.000 2.406 5 S HA -0.009 4.461 4.470 -0.000 0.000 0.224 5 S C 2.204 176.887 174.600 0.138 0.000 1.030 5 S CA 0.914 59.230 58.200 0.194 0.000 0.958 5 S CB -0.217 63.057 63.200 0.123 0.000 0.811 5 S HN 0.606 nan 8.310 nan 0.000 0.489 6 R N 1.845 122.373 120.500 0.046 0.000 2.208 6 R HA -0.258 4.082 4.340 -0.000 0.000 0.262 6 R C 2.347 178.612 176.300 -0.058 0.000 1.166 6 R CA 1.729 57.829 56.100 0.001 0.000 0.987 6 R CB -0.349 29.942 30.300 -0.015 0.000 0.887 6 R HN 0.329 nan 8.270 nan 0.000 0.459 7 R N -0.471 119.933 120.500 -0.161 0.000 2.103 7 R HA -0.201 4.139 4.340 -0.000 0.000 0.242 7 R C 1.329 177.360 176.300 -0.448 0.000 1.142 7 R CA 2.228 58.089 56.100 -0.398 0.000 0.960 7 R CB -0.278 29.594 30.300 -0.714 0.000 0.858 7 R HN 0.400 nan 8.270 nan 0.000 0.439 8 Y N -0.355 119.939 120.300 -0.009 0.000 2.466 8 Y HA 0.161 4.711 4.550 -0.000 0.000 0.272 8 Y C 0.043 175.936 175.900 -0.012 0.000 1.169 8 Y CA -0.629 57.464 58.100 -0.011 0.000 1.285 8 Y CB 0.010 38.464 38.460 -0.010 0.000 1.078 8 Y HN -0.014 nan 8.280 nan 0.000 0.523 9 D N 0.042 120.492 120.400 0.083 0.000 2.339 9 D HA 0.059 4.699 4.640 -0.000 0.000 0.256 9 D C 0.832 177.144 176.300 0.020 0.000 1.214 9 D CA 0.319 54.349 54.000 0.050 0.000 0.877 9 D CB 1.302 42.120 40.800 0.031 0.000 1.111 9 D HN 0.051 nan 8.370 nan 0.000 0.478 10 S N 3.401 119.114 115.700 0.022 0.000 2.428 10 S HA -0.068 4.402 4.470 -0.000 0.000 0.230 10 S C 0.377 174.974 174.600 -0.006 0.000 1.014 10 S CA 0.161 58.364 58.200 0.005 0.000 0.957 10 S CB -0.200 63.008 63.200 0.014 0.000 0.784 10 S HN 0.680 nan 8.310 nan 0.000 0.499 11 R N 0.848 121.349 120.500 0.000 0.000 3.076 11 R HA -0.114 4.226 4.340 -0.000 0.000 0.261 11 R C 0.765 177.066 176.300 0.001 0.000 0.930 11 R CA 0.657 56.756 56.100 -0.001 0.000 0.649 11 R CB -2.587 27.713 30.300 0.001 0.000 1.350 11 R HN 0.605 nan 8.270 nan 0.000 0.453 12 T N -3.535 111.018 114.554 -0.003 0.000 3.051 12 T HA -0.102 4.248 4.350 -0.000 0.000 0.269 12 T C 1.072 175.760 174.700 -0.021 0.000 1.127 12 T CA 1.208 63.307 62.100 -0.000 0.000 1.107 12 T CB -0.073 68.793 68.868 -0.003 0.000 0.898 12 T HN 0.600 nan 8.240 nan 0.000 0.517 13 T N -2.222 112.306 114.554 -0.043 0.000 2.942 13 T HA 0.640 4.990 4.350 -0.000 0.000 0.289 13 T C -0.433 174.187 174.700 -0.133 0.000 1.044 13 T CA -0.753 61.287 62.100 -0.101 0.000 1.023 13 T CB 2.135 70.933 68.868 -0.116 0.000 1.123 13 T HN 0.241 nan 8.240 nan 0.000 0.512 14 Y N -1.111 119.081 120.300 -0.180 0.000 2.917 14 Y HA 0.111 4.661 4.550 0.000 0.000 0.464 14 Y C -1.124 174.670 175.900 -0.177 0.000 1.230 14 Y CA -0.516 57.508 58.100 -0.128 0.000 2.391 14 Y CB -1.058 37.359 38.460 -0.072 0.000 1.369 14 Y HN 0.859 nan 8.280 nan 0.000 0.632 15 F N 0.203 120.168 119.950 0.025 0.000 2.628 15 F HA 0.552 5.079 4.527 -0.000 0.000 0.309 15 F C -0.132 175.614 175.800 -0.089 0.000 1.108 15 F CA -0.641 57.317 58.000 -0.071 0.000 0.971 15 F CB 1.913 40.883 39.000 -0.049 0.000 1.279 15 F HN 0.307 nan 8.300 nan 0.000 0.441 16 S N 1.807 117.444 115.700 -0.106 0.000 2.632 16 S HA 0.453 4.923 4.470 -0.000 0.000 0.267 16 S C -2.206 172.391 174.600 -0.006 0.000 1.276 16 S CA -1.085 56.985 58.200 -0.216 0.000 0.998 16 S CB 1.618 64.444 63.200 -0.623 0.000 0.953 16 S HN 0.383 nan 8.310 nan 0.000 0.547 17 P HA -0.074 nan 4.420 nan 0.000 0.218 17 P C 0.540 177.823 177.300 -0.028 0.000 1.146 17 P CA 1.167 64.281 63.100 0.024 0.000 0.813 17 P CB -0.041 31.688 31.700 0.047 0.000 0.778 18 E N -1.790 118.383 120.200 -0.045 0.000 2.502 18 E HA 0.160 4.510 4.350 -0.000 0.000 0.194 18 E C 1.666 178.207 176.600 -0.099 0.000 1.062 18 E CA 0.765 57.127 56.400 -0.063 0.000 0.867 18 E CB -0.914 28.756 29.700 -0.050 0.000 0.888 18 E HN 0.167 nan 8.360 nan 0.000 0.510 19 G N 0.423 109.150 108.800 -0.121 0.000 2.284 19 G HA2 -0.387 3.573 3.960 -0.000 0.000 0.261 19 G HA3 -0.387 3.573 3.960 -0.000 0.000 0.261 19 G C 0.785 175.684 174.900 -0.003 0.000 0.997 19 G CA 0.247 45.224 45.100 -0.206 0.000 0.621 19 G HN 0.647 nan 8.290 nan 0.000 0.534 20 A N -0.131 122.692 122.820 0.005 0.000 2.504 20 A HA 0.516 4.836 4.320 -0.000 0.000 0.257 20 A C 1.716 179.305 177.584 0.009 0.000 1.136 20 A CA 0.888 52.931 52.037 0.009 0.000 0.823 20 A CB -0.123 18.886 19.000 0.014 0.000 1.085 20 A HN 1.254 nan 8.150 nan 0.000 0.521 21 V N -0.597 119.273 119.914 -0.074 0.000 4.188 21 V HA -0.161 3.959 4.120 -0.000 0.000 0.261 21 V C 1.760 177.927 176.094 0.122 0.000 0.832 21 V CA 1.532 63.797 62.300 -0.059 0.000 0.828 21 V CB -1.214 30.495 31.823 -0.189 0.000 1.132 21 V HN 0.900 nan 8.190 nan 0.000 0.380 22 Y N -0.178 119.961 120.300 -0.268 0.000 2.012 22 Y HA -0.381 4.169 4.550 -0.000 0.000 0.243 22 Y C 2.689 178.126 175.900 -0.773 0.000 1.237 22 Y CA 2.509 60.256 58.100 -0.589 0.000 1.057 22 Y CB -0.978 37.235 38.460 -0.412 0.000 0.866 22 Y HN 0.407 nan 8.280 nan 0.000 0.511 23 Q N -0.249 119.443 119.800 -0.181 0.000 2.152 23 Q HA -0.162 4.178 4.340 -0.000 0.000 0.206 23 Q C 2.530 178.497 176.000 -0.054 0.000 0.985 23 Q CA 1.709 57.469 55.803 -0.072 0.000 0.863 23 Q CB -0.913 27.831 28.738 0.008 0.000 0.904 23 Q HN 0.485 nan 8.270 nan 0.000 0.422 24 V N 1.625 121.492 119.914 -0.080 0.000 2.343 24 V HA -0.214 3.906 4.120 -0.000 0.000 0.247 24 V C 2.236 178.317 176.094 -0.021 0.000 1.051 24 V CA 1.722 64.003 62.300 -0.031 0.000 1.036 24 V CB -0.451 31.352 31.823 -0.034 0.000 0.654 24 V HN 0.309 nan 8.190 nan 0.000 0.451 25 E N -0.361 119.784 120.200 -0.091 0.000 2.077 25 E HA -0.192 4.158 4.350 -0.000 0.000 0.193 25 E C 2.186 178.868 176.600 0.137 0.000 0.989 25 E CA 1.402 57.787 56.400 -0.024 0.000 0.800 25 E CB -0.431 29.211 29.700 -0.096 0.000 0.746 25 E HN 0.683 nan 8.360 nan 0.000 0.452 26 Y N 0.738 121.078 120.300 0.067 0.000 2.314 26 Y HA 0.053 4.603 4.550 -0.000 0.000 0.293 26 Y C 2.425 178.355 175.900 0.049 0.000 1.129 26 Y CA 0.176 58.314 58.100 0.063 0.000 1.201 26 Y CB -1.203 37.298 38.460 0.068 0.000 0.999 26 Y HN 0.008 nan 8.280 nan 0.000 0.541 27 A N 0.241 123.170 122.820 0.182 0.000 1.898 27 A HA -0.110 4.210 4.320 -0.000 0.000 0.216 27 A C 2.350 179.984 177.584 0.083 0.000 1.181 27 A CA 1.251 53.353 52.037 0.108 0.000 0.620 27 A CB -1.085 17.957 19.000 0.070 0.000 0.819 27 A HN 0.418 nan 8.150 nan 0.000 0.442 28 L N -0.723 120.543 121.223 0.073 0.000 2.042 28 L HA -0.237 4.103 4.340 -0.000 0.000 0.210 28 L C 2.679 179.572 176.870 0.038 0.000 1.076 28 L CA 1.853 56.718 54.840 0.042 0.000 0.749 28 L CB -0.477 41.603 42.059 0.037 0.000 0.893 28 L HN 0.501 nan 8.230 nan 0.000 0.432 29 E N -0.218 120.034 120.200 0.086 0.000 2.118 29 E HA -0.241 4.109 4.350 -0.000 0.000 0.195 29 E C 2.267 178.936 176.600 0.114 0.000 0.992 29 E CA 1.709 58.158 56.400 0.081 0.000 0.804 29 E CB -0.169 29.623 29.700 0.153 0.000 0.741 29 E HN 0.285 nan 8.360 nan 0.000 0.458 30 S N -0.749 115.036 115.700 0.142 0.000 2.355 30 S HA -0.083 4.387 4.470 -0.000 0.000 0.222 30 S C 1.885 176.556 174.600 0.118 0.000 1.031 30 S CA 1.217 59.520 58.200 0.172 0.000 0.993 30 S CB -0.322 62.938 63.200 0.099 0.000 0.859 30 S HN 0.352 nan 8.310 nan 0.000 0.453 31 I N 2.727 123.319 120.570 0.037 0.000 2.194 31 I HA -0.141 4.029 4.170 -0.000 0.000 0.246 31 I C 2.656 178.744 176.117 -0.049 0.000 1.093 31 I CA 1.783 63.075 61.300 -0.014 0.000 1.355 31 I CB -2.007 35.971 38.000 -0.036 0.000 1.046 31 I HN 0.536 nan 8.210 nan 0.000 0.413 32 S N 0.073 115.707 115.700 -0.110 0.000 2.493 32 S HA -0.185 4.285 4.470 -0.000 0.000 0.243 32 S C 1.576 176.001 174.600 -0.293 0.000 0.991 32 S CA 0.975 59.044 58.200 -0.218 0.000 0.957 32 S CB -0.721 62.303 63.200 -0.293 0.000 0.756 32 S HN 0.525 nan 8.310 nan 0.000 0.521 33 H N 0.700 119.758 119.070 -0.019 0.000 2.586 33 H HA 0.548 5.104 4.556 -0.000 0.000 0.273 33 H C 0.961 176.275 175.328 -0.024 0.000 0.997 33 H CA 0.330 56.366 56.048 -0.020 0.000 1.177 33 H CB -0.015 29.737 29.762 -0.016 0.000 1.471 33 H HN 0.561 nan 8.280 nan 0.000 0.538 34 A N 0.882 123.730 122.820 0.047 0.000 2.302 34 A HA 0.493 4.813 4.320 -0.000 0.000 0.285 34 A C 0.956 178.534 177.584 -0.009 0.000 1.105 34 A CA 0.032 52.078 52.037 0.014 0.000 0.816 34 A CB 0.197 19.190 19.000 -0.012 0.000 1.067 34 A HN 0.308 nan 8.150 nan 0.000 0.489 35 G N 1.157 109.951 108.800 -0.011 0.000 2.224 35 G HA2 0.363 4.323 3.960 -0.000 0.000 0.239 35 G HA3 0.363 4.323 3.960 -0.000 0.000 0.239 35 G C 0.312 175.191 174.900 -0.035 0.000 1.240 35 G CA 0.358 45.446 45.100 -0.020 0.000 0.896 35 G HN 0.778 nan 8.290 nan 0.000 0.496 36 T N 1.165 115.696 114.554 -0.038 0.000 2.930 36 T HA 0.478 4.828 4.350 -0.000 0.000 0.306 36 T C 0.565 175.230 174.700 -0.059 0.000 1.045 36 T CA 0.726 62.794 62.100 -0.053 0.000 1.134 36 T CB 1.269 70.108 68.868 -0.050 0.000 0.961 36 T HN 0.960 nan 8.240 nan 0.000 0.545 37 A N 3.560 126.334 122.820 -0.077 0.000 2.356 37 A HA 0.730 5.050 4.320 -0.000 0.000 0.310 37 A C -0.768 176.751 177.584 -0.108 0.000 1.075 37 A CA -0.772 51.212 52.037 -0.089 0.000 0.746 37 A CB 0.898 19.847 19.000 -0.086 0.000 1.221 37 A HN 0.679 nan 8.150 nan 0.000 0.443 38 I N 1.548 122.045 120.570 -0.121 0.000 2.530 38 I HA 0.623 4.793 4.170 -0.000 0.000 0.297 38 I C 0.556 176.583 176.117 -0.151 0.000 1.011 38 I CA -0.323 60.898 61.300 -0.132 0.000 1.107 38 I CB 1.641 39.578 38.000 -0.105 0.000 1.285 38 I HN 0.767 nan 8.210 nan 0.000 0.436 39 G N 6.592 115.308 108.800 -0.140 0.000 2.702 39 G HA2 0.720 4.680 3.960 -0.000 0.000 0.295 39 G HA3 0.720 4.680 3.960 -0.000 0.000 0.295 39 G C -1.031 173.806 174.900 -0.105 0.000 1.446 39 G CA -0.260 44.770 45.100 -0.116 0.000 0.983 39 G HN 0.426 nan 8.290 nan 0.000 0.520 40 I N 2.831 123.350 120.570 -0.086 0.000 2.436 40 I HA 0.382 4.552 4.170 -0.000 0.000 0.289 40 I C -0.199 175.917 176.117 -0.002 0.000 1.010 40 I CA -0.721 60.551 61.300 -0.047 0.000 1.098 40 I CB 2.403 40.408 38.000 0.009 0.000 1.266 40 I HN 0.236 nan 8.210 nan 0.000 0.434 41 M N 6.146 125.765 119.600 0.032 0.000 2.101 41 M HA 0.612 5.092 4.480 -0.000 0.000 0.340 41 M C -0.506 175.883 176.300 0.147 0.000 1.057 41 M CA -0.230 55.108 55.300 0.063 0.000 0.984 41 M CB 1.355 33.995 32.600 0.067 0.000 1.560 41 M HN 0.780 nan 8.290 nan 0.000 0.435 42 A N 3.045 125.885 122.820 0.032 0.000 2.298 42 A HA 0.594 4.914 4.320 -0.000 0.000 0.302 42 A C 0.929 178.508 177.584 -0.008 0.000 1.177 42 A CA 0.071 52.122 52.037 0.023 0.000 0.912 42 A CB 0.368 19.352 19.000 -0.026 0.000 1.331 42 A HN 0.913 nan 8.150 nan 0.000 0.504 43 S N -0.460 115.244 115.700 0.005 0.000 2.414 43 S HA -0.076 4.394 4.470 -0.000 0.000 0.227 43 S C 0.482 175.118 174.600 0.061 0.000 1.022 43 S CA 1.205 59.438 58.200 0.056 0.000 0.958 43 S CB -0.243 62.988 63.200 0.051 0.000 0.797 43 S HN 0.757 nan 8.310 nan 0.000 0.493 44 D N 0.444 120.820 120.400 -0.039 0.000 2.643 44 D HA 0.505 5.145 4.640 -0.000 0.000 0.244 44 D C 0.635 176.749 176.300 -0.310 0.000 1.257 44 D CA 0.035 54.016 54.000 -0.032 0.000 0.831 44 D CB 0.155 40.969 40.800 0.023 0.000 1.043 44 D HN 0.558 nan 8.370 nan 0.000 0.488 45 G N -0.439 107.839 108.800 -0.870 0.000 2.359 45 G HA2 0.316 4.276 3.960 -0.000 0.000 0.293 45 G HA3 0.316 4.276 3.960 -0.000 0.000 0.293 45 G C -1.891 172.621 174.900 -0.646 0.000 1.300 45 G CA -0.992 43.484 45.100 -1.041 0.000 0.888 45 G HN 0.127 nan 8.290 nan 0.000 0.541 46 I N -0.462 119.916 120.570 -0.320 0.000 2.730 46 I HA 0.611 4.781 4.170 -0.000 0.000 0.298 46 I C -0.464 175.600 176.117 -0.087 0.000 1.089 46 I CA -1.280 59.945 61.300 -0.125 0.000 1.041 46 I CB 2.412 40.412 38.000 -0.000 0.000 1.235 46 I HN 0.347 nan 8.210 nan 0.000 0.423 47 V N 6.103 125.955 119.914 -0.103 0.000 2.540 47 V HA 0.504 4.624 4.120 -0.000 0.000 0.302 47 V C -0.401 175.520 176.094 -0.288 0.000 1.035 47 V CA -0.518 61.661 62.300 -0.202 0.000 0.873 47 V CB 2.154 33.883 31.823 -0.156 0.000 0.992 47 V HN 0.442 nan 8.190 nan 0.000 0.428 48 L N 4.265 125.217 121.223 -0.452 0.000 2.349 48 L HA 0.895 5.235 4.340 -0.000 0.000 0.278 48 L C -0.103 176.336 176.870 -0.718 0.000 0.996 48 L CA -0.427 54.161 54.840 -0.421 0.000 0.825 48 L CB 1.883 43.783 42.059 -0.264 0.000 1.243 48 L HN 0.768 nan 8.230 nan 0.000 0.412 49 A N 3.161 125.657 122.820 -0.540 0.000 2.414 49 A HA 0.983 5.303 4.320 -0.000 0.000 0.306 49 A C -1.128 176.343 177.584 -0.189 0.000 1.054 49 A CA -0.393 51.357 52.037 -0.479 0.000 0.724 49 A CB 2.015 20.811 19.000 -0.339 0.000 1.267 49 A HN 0.755 nan 8.150 nan 0.000 0.418 50 A N 1.004 123.768 122.820 -0.093 0.000 2.520 50 A HA 0.700 5.020 4.320 -0.000 0.000 0.298 50 A C -0.898 176.675 177.584 -0.020 0.000 1.051 50 A CA -0.401 51.600 52.037 -0.060 0.000 0.690 50 A CB 1.170 20.124 19.000 -0.076 0.000 1.281 50 A HN 0.833 nan 8.150 nan 0.000 0.402 51 E N 1.526 121.714 120.200 -0.021 0.000 2.115 51 E HA 0.307 4.657 4.350 -0.000 0.000 0.282 51 E C -0.348 176.239 176.600 -0.021 0.000 0.987 51 E CA -0.538 55.854 56.400 -0.013 0.000 0.797 51 E CB 0.501 30.194 29.700 -0.012 0.000 1.086 51 E HN 0.548 nan 8.360 nan 0.000 0.397 52 R N 3.566 124.051 120.500 -0.025 0.000 2.458 52 R HA 0.019 4.359 4.340 -0.000 0.000 0.303 52 R C 0.229 176.515 176.300 -0.024 0.000 1.013 52 R CA 0.325 56.408 56.100 -0.029 0.000 1.026 52 R CB 0.481 30.758 30.300 -0.039 0.000 0.948 52 R HN 0.310 nan 8.270 nan 0.000 0.417 53 K N 3.167 123.556 120.400 -0.017 0.000 2.234 53 K HA 0.137 4.457 4.320 -0.000 0.000 0.282 53 K C -0.615 175.976 176.600 -0.014 0.000 1.039 53 K CA -0.377 55.903 56.287 -0.012 0.000 0.928 53 K CB 0.768 33.265 32.500 -0.005 0.000 1.039 53 K HN 0.320 nan 8.250 nan 0.000 0.470 54 V N 2.000 121.905 119.914 -0.015 0.000 3.619 54 V HA -0.278 3.842 4.120 -0.000 0.000 0.515 54 V C -0.278 175.802 176.094 -0.023 0.000 0.682 54 V CA 1.268 63.558 62.300 -0.017 0.000 2.068 54 V CB -1.421 30.394 31.823 -0.013 0.000 2.485 54 V HN 1.147 nan 8.190 nan 0.000 0.512 55 T N 1.468 116.006 114.554 -0.026 0.000 2.762 55 T HA 0.879 5.229 4.350 -0.000 0.000 0.301 55 T C -0.584 174.098 174.700 -0.029 0.000 1.299 55 T CA -0.138 61.942 62.100 -0.034 0.000 1.005 55 T CB 2.215 71.052 68.868 -0.052 0.000 1.377 55 T HN 1.769 nan 8.240 nan 0.000 0.504 56 S N -1.520 114.161 115.700 -0.032 0.000 2.638 56 S HA 0.537 5.007 4.470 -0.000 0.000 0.274 56 S C 0.849 175.433 174.600 -0.027 0.000 1.157 56 S CA -0.173 58.012 58.200 -0.024 0.000 0.826 56 S CB 1.302 64.492 63.200 -0.017 0.000 1.139 56 S HN 0.801 nan 8.310 nan 0.000 0.474 57 T N 2.413 116.955 114.554 -0.019 0.000 2.915 57 T HA 0.002 4.352 4.350 -0.000 0.000 0.269 57 T C 1.283 175.976 174.700 -0.011 0.000 1.071 57 T CA 1.044 63.136 62.100 -0.015 0.000 1.132 57 T CB -0.207 68.657 68.868 -0.006 0.000 0.878 57 T HN 0.368 nan 8.240 nan 0.000 0.479 58 L N 0.176 121.393 121.223 -0.010 0.000 2.477 58 L HA 0.365 4.705 4.340 -0.000 0.000 0.220 58 L C 0.617 177.482 176.870 -0.008 0.000 1.106 58 L CA -0.003 54.834 54.840 -0.006 0.000 0.851 58 L CB -1.280 40.777 42.059 -0.003 0.000 0.994 58 L HN 0.272 nan 8.230 nan 0.000 0.462 59 L N 1.426 122.640 121.223 -0.015 0.000 2.584 59 L HA 0.016 4.356 4.340 -0.000 0.000 0.272 59 L C 0.546 177.406 176.870 -0.017 0.000 1.195 59 L CA 0.162 54.992 54.840 -0.017 0.000 0.920 59 L CB -0.024 42.020 42.059 -0.026 0.000 1.173 59 L HN 0.102 nan 8.230 nan 0.000 0.489 60 E N 3.577 123.773 120.200 -0.007 0.000 2.220 60 E HA 0.014 4.364 4.350 -0.000 0.000 0.272 60 E C 0.476 177.072 176.600 -0.006 0.000 1.099 60 E CA 0.583 56.983 56.400 -0.001 0.000 0.907 60 E CB 0.744 30.448 29.700 0.006 0.000 1.022 60 E HN 0.734 nan 8.360 nan 0.000 0.428 61 Q N 3.125 122.919 119.800 -0.010 0.000 2.297 61 Q HA -0.060 4.280 4.340 -0.000 0.000 0.203 61 Q C 0.002 176.007 176.000 0.009 0.000 0.931 61 Q CA 0.658 56.451 55.803 -0.017 0.000 0.885 61 Q CB 0.359 29.067 28.738 -0.050 0.000 0.991 61 Q HN 0.593 nan 8.270 nan 0.000 0.498 62 D N 1.169 121.585 120.400 0.026 0.000 2.387 62 D HA -0.015 4.625 4.640 -0.000 0.000 0.257 62 D C -0.027 176.289 176.300 0.027 0.000 1.198 62 D CA 0.403 54.425 54.000 0.037 0.000 0.945 62 D CB -0.304 40.521 40.800 0.042 0.000 0.907 62 D HN 0.079 nan 8.370 nan 0.000 0.518 63 S N -0.751 114.950 115.700 0.002 0.000 3.588 63 S HA -0.219 4.251 4.470 -0.000 0.000 0.852 63 S C -0.246 174.333 174.600 -0.035 0.000 1.287 63 S CA 0.665 58.859 58.200 -0.009 0.000 0.783 63 S CB -0.062 63.129 63.200 -0.015 0.000 0.441 63 S HN 0.297 nan 8.310 nan 0.000 0.323 64 T N 3.095 117.615 114.554 -0.057 0.000 3.755 64 T HA 0.382 4.732 4.350 -0.000 0.000 0.327 64 T C 0.259 174.853 174.700 -0.176 0.000 0.801 64 T CA -0.018 61.980 62.100 -0.170 0.000 1.026 64 T CB 0.909 69.651 68.868 -0.209 0.000 1.040 64 T HN 0.753 nan 8.240 nan 0.000 0.470 65 E N 1.179 121.288 120.200 -0.151 0.000 2.539 65 E HA 0.298 4.648 4.350 -0.000 0.000 0.215 65 E C 1.019 177.618 176.600 -0.000 0.000 0.965 65 E CA -0.367 56.028 56.400 -0.008 0.000 1.019 65 E CB 0.489 30.200 29.700 0.018 0.000 1.059 65 E HN 0.350 nan 8.360 nan 0.000 0.496 66 K N -0.088 120.209 120.400 -0.171 0.000 2.544 66 K HA 0.241 4.561 4.320 -0.000 0.000 0.213 66 K C -0.502 176.014 176.600 -0.140 0.000 1.392 66 K CA -0.258 55.983 56.287 -0.076 0.000 0.980 66 K CB 1.131 33.596 32.500 -0.058 0.000 1.177 66 K HN -0.050 nan 8.250 nan 0.000 0.570 67 L N 1.814 122.822 121.223 -0.359 0.000 2.319 67 L HA 0.391 4.731 4.340 -0.000 0.000 0.281 67 L C -1.259 175.353 176.870 -0.430 0.000 1.005 67 L CA -0.535 54.147 54.840 -0.263 0.000 0.828 67 L CB 0.578 42.528 42.059 -0.182 0.000 1.227 67 L HN -0.004 nan 8.230 nan 0.000 0.415 68 Y N 1.921 122.222 120.300 0.002 0.000 2.425 68 Y HA 0.459 5.009 4.550 -0.000 0.000 0.344 68 Y C 0.197 176.093 175.900 -0.008 0.000 0.969 68 Y CA -0.892 57.211 58.100 0.005 0.000 1.052 68 Y CB 2.011 40.481 38.460 0.017 0.000 1.215 68 Y HN 0.368 nan 8.280 nan 0.000 0.451 69 K N 3.122 123.612 120.400 0.150 0.000 2.258 69 K HA 0.364 4.684 4.320 -0.000 0.000 0.284 69 K C -0.025 176.622 176.600 0.079 0.000 1.051 69 K CA -0.055 56.282 56.287 0.084 0.000 0.923 69 K CB 0.471 33.006 32.500 0.058 0.000 1.046 69 K HN 0.852 nan 8.250 nan 0.000 0.474 70 L N 2.689 123.941 121.223 0.049 0.000 2.357 70 L HA 0.189 4.529 4.340 -0.000 0.000 0.211 70 L C 1.009 177.891 176.870 0.020 0.000 1.075 70 L CA 0.271 55.123 54.840 0.020 0.000 0.830 70 L CB 0.046 42.103 42.059 -0.002 0.000 0.996 70 L HN 0.745 nan 8.230 nan 0.000 0.467 71 N N -1.762 116.956 118.700 0.029 0.000 3.316 71 N HA 0.085 4.825 4.740 -0.000 0.000 0.300 71 N C -0.612 174.923 175.510 0.040 0.000 1.567 71 N CA -0.595 52.472 53.050 0.029 0.000 0.821 71 N CB 1.642 40.140 38.487 0.019 0.000 1.748 71 N HN -0.231 nan 8.380 nan 0.000 0.603 72 D N 0.048 120.476 120.400 0.046 0.000 2.348 72 D HA 0.097 4.737 4.640 -0.000 0.000 0.211 72 D C 0.330 176.668 176.300 0.065 0.000 0.998 72 D CA 1.043 55.075 54.000 0.054 0.000 0.873 72 D CB 0.403 41.240 40.800 0.062 0.000 0.925 72 D HN 0.351 nan 8.370 nan 0.000 0.524 73 K N -0.682 119.762 120.400 0.074 0.000 2.464 73 K HA 0.163 4.483 4.320 -0.000 0.000 0.206 73 K C -0.109 176.560 176.600 0.115 0.000 1.186 73 K CA -0.210 56.142 56.287 0.110 0.000 0.990 73 K CB 1.780 34.362 32.500 0.138 0.000 1.003 73 K HN -0.085 nan 8.250 nan 0.000 0.562 74 I N 1.029 121.648 120.570 0.081 0.000 2.562 74 I HA 0.451 4.621 4.170 -0.000 0.000 0.301 74 I C -0.544 175.620 176.117 0.078 0.000 1.003 74 I CA -1.218 60.136 61.300 0.090 0.000 1.127 74 I CB 1.753 39.789 38.000 0.059 0.000 1.304 74 I HN -0.016 nan 8.210 nan 0.000 0.446 75 A N 4.518 127.392 122.820 0.090 0.000 2.572 75 A HA 0.915 5.235 4.320 -0.000 0.000 0.295 75 A C -1.223 176.391 177.584 0.049 0.000 1.072 75 A CA -0.590 51.483 52.037 0.060 0.000 0.691 75 A CB 1.818 20.842 19.000 0.039 0.000 1.291 75 A HN 0.892 nan 8.150 nan 0.000 0.404 76 V N -1.985 117.943 119.914 0.024 0.000 2.962 76 V HA 0.994 5.114 4.120 -0.000 0.000 0.313 76 V C -0.057 176.072 176.094 0.059 0.000 1.099 76 V CA -0.418 61.867 62.300 -0.025 0.000 0.971 76 V CB 1.387 33.086 31.823 -0.206 0.000 1.028 76 V HN 2.166 nan 8.190 nan 0.000 0.430 77 A N 2.494 125.338 122.820 0.040 0.000 2.330 77 A HA 0.882 5.202 4.320 -0.000 0.000 0.327 77 A C -0.592 177.039 177.584 0.078 0.000 1.155 77 A CA -0.696 51.360 52.037 0.032 0.000 0.803 77 A CB 1.564 20.536 19.000 -0.046 0.000 1.208 77 A HN 1.268 nan 8.150 nan 0.000 0.477 78 V N 1.052 121.013 119.914 0.079 0.000 2.547 78 V HA 0.759 4.879 4.120 -0.000 0.000 0.299 78 V C 0.364 176.405 176.094 -0.087 0.000 1.040 78 V CA -0.020 62.266 62.300 -0.024 0.000 0.913 78 V CB 1.627 33.497 31.823 0.078 0.000 0.992 78 V HN 1.289 nan 8.190 nan 0.000 0.449 79 A N 2.964 125.678 122.820 -0.177 0.000 2.499 79 A HA 0.922 5.242 4.320 -0.000 0.000 0.280 79 A C 0.099 177.596 177.584 -0.146 0.000 1.135 79 A CA 0.269 52.230 52.037 -0.127 0.000 0.744 79 A CB 1.100 20.032 19.000 -0.114 0.000 1.213 79 A HN 1.797 nan 8.150 nan 0.000 0.434 80 G N 0.685 109.429 108.800 -0.093 0.000 2.247 80 G HA2 0.288 4.248 3.960 -0.000 0.000 0.229 80 G HA3 0.288 4.248 3.960 -0.000 0.000 0.229 80 G C -1.302 173.568 174.900 -0.050 0.000 1.345 80 G CA -0.935 44.121 45.100 -0.073 0.000 1.100 80 G HN 0.874 nan 8.290 nan 0.000 0.473 81 L N 2.455 123.654 121.223 -0.042 0.000 2.530 81 L HA 0.243 4.583 4.340 -0.000 0.000 0.273 81 L C 2.238 179.095 176.870 -0.021 0.000 1.141 81 L CA 1.067 55.897 54.840 -0.017 0.000 0.905 81 L CB -0.344 41.715 42.059 0.001 0.000 1.202 81 L HN 0.785 nan 8.230 nan 0.000 0.473 82 T N 2.920 117.474 114.554 0.001 0.000 2.635 82 T HA -0.244 4.106 4.350 -0.000 0.000 0.267 82 T C 1.895 176.595 174.700 0.001 0.000 1.040 82 T CA 1.892 64.004 62.100 0.020 0.000 1.156 82 T CB 0.144 69.049 68.868 0.062 0.000 0.863 82 T HN 0.749 nan 8.240 nan 0.000 0.430 83 A N 1.940 124.768 122.820 0.014 0.000 1.917 83 A HA -0.204 4.116 4.320 -0.000 0.000 0.219 83 A C 2.089 179.692 177.584 0.031 0.000 1.182 83 A CA 2.148 54.196 52.037 0.018 0.000 0.633 83 A CB -0.828 18.187 19.000 0.025 0.000 0.819 83 A HN 0.416 nan 8.150 nan 0.000 0.448 84 D N -0.070 120.363 120.400 0.054 0.000 2.117 84 D HA -0.010 4.630 4.640 -0.000 0.000 0.197 84 D C 2.218 178.550 176.300 0.053 0.000 0.987 84 D CA 1.513 55.603 54.000 0.150 0.000 0.829 84 D CB -0.434 40.486 40.800 0.200 0.000 0.961 84 D HN 0.440 nan 8.370 nan 0.000 0.460 85 A N 1.032 123.829 122.820 -0.039 0.000 1.877 85 A HA -0.227 4.093 4.320 -0.000 0.000 0.216 85 A C 2.031 179.573 177.584 -0.070 0.000 1.186 85 A CA 1.496 53.491 52.037 -0.069 0.000 0.620 85 A CB -0.559 18.356 19.000 -0.141 0.000 0.822 85 A HN 0.187 nan 8.150 nan 0.000 0.443 86 E N -0.394 119.723 120.200 -0.138 0.000 2.118 86 E HA -0.176 4.174 4.350 -0.000 0.000 0.195 86 E C 1.914 178.455 176.600 -0.099 0.000 0.992 86 E CA 1.050 57.341 56.400 -0.181 0.000 0.804 86 E CB -0.270 29.351 29.700 -0.131 0.000 0.741 86 E HN 0.546 nan 8.360 nan 0.000 0.458 87 I N 1.167 121.712 120.570 -0.043 0.000 2.127 87 I HA -0.278 3.892 4.170 -0.000 0.000 0.241 87 I C 2.506 178.562 176.117 -0.102 0.000 1.075 87 I CA 1.338 62.625 61.300 -0.022 0.000 1.334 87 I CB -1.099 36.955 38.000 0.090 0.000 1.040 87 I HN 0.174 nan 8.210 nan 0.000 0.405 88 L N 0.106 121.214 121.223 -0.191 0.000 2.046 88 L HA -0.220 4.120 4.340 -0.000 0.000 0.208 88 L C 2.618 179.391 176.870 -0.162 0.000 1.077 88 L CA 1.305 56.006 54.840 -0.232 0.000 0.747 88 L CB -0.458 41.474 42.059 -0.211 0.000 0.896 88 L HN 0.168 nan 8.230 nan 0.000 0.432 89 I N 0.127 120.615 120.570 -0.136 0.000 2.163 89 I HA -0.338 3.832 4.170 -0.000 0.000 0.243 89 I C 2.353 178.397 176.117 -0.120 0.000 1.085 89 I CA 1.717 62.910 61.300 -0.179 0.000 1.347 89 I CB -0.379 37.478 38.000 -0.239 0.000 1.044 89 I HN 0.366 nan 8.210 nan 0.000 0.408 90 N N 0.490 119.134 118.700 -0.093 0.000 2.120 90 N HA -0.217 4.523 4.740 -0.000 0.000 0.188 90 N C 1.875 177.365 175.510 -0.034 0.000 1.024 90 N CA 2.316 55.336 53.050 -0.049 0.000 0.852 90 N CB -0.183 38.285 38.487 -0.031 0.000 1.003 90 N HN 0.446 nan 8.380 nan 0.000 0.424 91 T N -2.820 111.706 114.554 -0.046 0.000 2.867 91 T HA 0.077 4.427 4.350 -0.000 0.000 0.268 91 T C 1.924 176.615 174.700 -0.015 0.000 1.057 91 T CA 1.055 63.139 62.100 -0.026 0.000 1.136 91 T CB -0.673 68.169 68.868 -0.043 0.000 0.874 91 T HN 0.240 nan 8.240 nan 0.000 0.466 92 A N 2.341 125.128 122.820 -0.055 0.000 1.858 92 A HA -0.047 4.272 4.320 -0.000 0.000 0.216 92 A C 2.601 180.184 177.584 -0.000 0.000 1.190 92 A CA 1.524 53.536 52.037 -0.042 0.000 0.617 92 A CB -0.734 18.194 19.000 -0.121 0.000 0.827 92 A HN 0.555 nan 8.150 nan 0.000 0.443 93 R N -0.679 119.811 120.500 -0.016 0.000 2.127 93 R HA -0.065 4.275 4.340 -0.000 0.000 0.238 93 R C 1.913 178.227 176.300 0.024 0.000 1.134 93 R CA 1.555 57.656 56.100 0.002 0.000 0.975 93 R CB -0.458 29.842 30.300 0.001 0.000 0.865 93 R HN 0.597 nan 8.270 nan 0.000 0.447 94 I N -0.855 119.737 120.570 0.038 0.000 2.286 94 I HA -0.223 3.947 4.170 -0.000 0.000 0.245 94 I C 2.410 178.590 176.117 0.104 0.000 1.104 94 I CA 1.051 62.385 61.300 0.057 0.000 1.397 94 I CB -0.251 37.779 38.000 0.051 0.000 1.072 94 I HN 0.174 nan 8.210 nan 0.000 0.417 95 H N 1.495 120.567 119.070 0.002 0.000 2.352 95 H HA -0.130 4.426 4.556 -0.000 0.000 0.299 95 H C 2.114 177.473 175.328 0.052 0.000 1.097 95 H CA 1.601 57.661 56.048 0.021 0.000 1.311 95 H CB -0.100 29.654 29.762 -0.012 0.000 1.377 95 H HN 0.289 nan 8.280 nan 0.000 0.504 96 A N 0.540 123.337 122.820 -0.038 0.000 1.883 96 A HA -0.205 4.115 4.320 -0.000 0.000 0.217 96 A C 2.306 179.888 177.584 -0.003 0.000 1.186 96 A CA 1.804 53.789 52.037 -0.087 0.000 0.624 96 A CB -0.418 18.555 19.000 -0.045 0.000 0.822 96 A HN 0.487 nan 8.150 nan 0.000 0.444 97 Q N -0.032 119.782 119.800 0.023 0.000 2.167 97 Q HA -0.113 4.227 4.340 -0.000 0.000 0.202 97 Q C 1.735 177.759 176.000 0.040 0.000 0.970 97 Q CA 1.244 57.069 55.803 0.037 0.000 0.855 97 Q CB -0.527 28.230 28.738 0.031 0.000 0.911 97 Q HN 0.673 nan 8.270 nan 0.000 0.438 98 N N 0.155 118.884 118.700 0.048 0.000 2.106 98 N HA -0.160 4.580 4.740 -0.000 0.000 0.188 98 N C 1.676 177.195 175.510 0.015 0.000 1.029 98 N CA 0.924 53.997 53.050 0.037 0.000 0.848 98 N CB -0.571 37.970 38.487 0.090 0.000 1.007 98 N HN 0.314 nan 8.380 nan 0.000 0.423 99 Y N 1.338 121.589 120.300 -0.082 0.000 2.128 99 Y HA -0.184 4.366 4.550 0.000 0.000 0.284 99 Y C 2.293 178.215 175.900 0.036 0.000 1.154 99 Y CA 1.162 59.252 58.100 -0.018 0.000 1.149 99 Y CB -0.368 38.020 38.460 -0.120 0.000 0.976 99 Y HN -0.004 nan 8.280 nan 0.000 0.505 100 L N 1.060 122.404 121.223 0.201 0.000 2.083 100 L HA -0.187 4.153 4.340 -0.000 0.000 0.209 100 L C 2.324 179.204 176.870 0.017 0.000 1.083 100 L CA 2.066 56.987 54.840 0.134 0.000 0.752 100 L CB -0.812 41.309 42.059 0.102 0.000 0.899 100 L HN 0.226 nan 8.230 nan 0.000 0.433 101 K N -1.704 118.679 120.400 -0.028 0.000 2.155 101 K HA -0.106 4.214 4.320 -0.000 0.000 0.203 101 K C 1.776 178.283 176.600 -0.155 0.000 1.052 101 K CA 1.564 57.810 56.287 -0.068 0.000 0.948 101 K CB -0.025 32.443 32.500 -0.054 0.000 0.728 101 K HN 0.380 nan 8.250 nan 0.000 0.448 102 T N -0.374 114.009 114.554 -0.285 0.000 2.851 102 T HA -0.070 4.280 4.350 -0.000 0.000 0.262 102 T C 0.875 175.195 174.700 -0.633 0.000 1.043 102 T CA 1.156 62.930 62.100 -0.543 0.000 1.140 102 T CB -0.125 68.210 68.868 -0.888 0.000 0.872 102 T HN 0.256 nan 8.240 nan 0.000 0.446 103 Y N 0.336 120.466 120.300 -0.282 0.000 2.445 103 Y HA 0.399 4.949 4.550 -0.000 0.000 0.247 103 Y C 1.006 176.834 175.900 -0.119 0.000 1.129 103 Y CA -1.025 56.928 58.100 -0.244 0.000 1.251 103 Y CB 0.003 38.203 38.460 -0.433 0.000 1.176 103 Y HN 0.024 nan 8.280 nan 0.000 0.522 104 N N 1.830 120.553 118.700 0.037 0.000 2.735 104 N HA -0.213 4.527 4.740 -0.000 0.000 0.248 104 N C -0.880 174.681 175.510 0.086 0.000 1.083 104 N CA 1.205 54.285 53.050 0.049 0.000 0.703 104 N CB -1.055 37.448 38.487 0.026 0.000 1.005 104 N HN 0.573 nan 8.380 nan 0.000 0.550 105 E N -0.393 119.894 120.200 0.144 0.000 2.366 105 E HA 0.230 4.580 4.350 -0.000 0.000 0.278 105 E C -1.176 175.570 176.600 0.244 0.000 0.923 105 E CA -0.826 55.674 56.400 0.167 0.000 0.761 105 E CB 1.425 31.227 29.700 0.170 0.000 1.231 105 E HN 0.009 nan 8.360 nan 0.000 0.443 106 D N 1.637 122.123 120.400 0.145 0.000 2.399 106 D HA 0.085 4.725 4.640 -0.000 0.000 0.241 106 D C 0.053 176.349 176.300 -0.006 0.000 1.133 106 D CA 0.162 54.215 54.000 0.089 0.000 0.890 106 D CB 0.937 41.763 40.800 0.043 0.000 1.201 106 D HN 0.358 nan 8.370 nan 0.000 0.432 107 I N 2.449 122.902 120.570 -0.194 0.000 2.598 107 I HA 0.050 4.220 4.170 -0.000 0.000 0.284 107 I C -2.140 173.689 176.117 -0.479 0.000 1.140 107 I CA -1.498 59.362 61.300 -0.735 0.000 1.420 107 I CB 0.718 38.269 38.000 -0.750 0.000 1.387 107 I HN 0.007 nan 8.210 nan 0.000 0.553 108 P HA -0.045 nan 4.420 nan 0.000 0.264 108 P C 0.937 178.086 177.300 -0.251 0.000 1.193 108 P CA -0.157 62.780 63.100 -0.272 0.000 0.763 108 P CB 0.712 32.277 31.700 -0.226 0.000 0.810 109 V N 3.575 123.400 119.914 -0.148 0.000 2.278 109 V HA -0.302 3.818 4.120 -0.000 0.000 0.251 109 V C 2.157 178.057 176.094 -0.322 0.000 1.062 109 V CA 2.338 64.553 62.300 -0.141 0.000 1.038 109 V CB -1.011 30.837 31.823 0.041 0.000 0.646 109 V HN 0.710 nan 8.190 nan 0.000 0.447 110 E N -0.094 119.923 120.200 -0.305 0.000 2.106 110 E HA -0.196 4.154 4.350 -0.000 0.000 0.192 110 E C 2.222 178.541 176.600 -0.468 0.000 0.984 110 E CA 1.386 57.458 56.400 -0.546 0.000 0.806 110 E CB -0.156 29.382 29.700 -0.270 0.000 0.750 110 E HN 0.641 nan 8.360 nan 0.000 0.458 111 I N 1.210 121.598 120.570 -0.303 0.000 2.264 111 I HA -0.284 3.886 4.170 -0.000 0.000 0.248 111 I C 2.649 178.629 176.117 -0.228 0.000 1.111 111 I CA 0.853 62.013 61.300 -0.233 0.000 1.382 111 I CB -0.213 37.649 38.000 -0.230 0.000 1.060 111 I HN 0.282 nan 8.210 nan 0.000 0.418 112 L N 0.101 121.145 121.223 -0.298 0.000 2.109 112 L HA -0.141 4.199 4.340 -0.000 0.000 0.207 112 L C 2.450 179.092 176.870 -0.379 0.000 1.086 112 L CA 1.104 55.816 54.840 -0.214 0.000 0.760 112 L CB -0.011 41.912 42.059 -0.227 0.000 0.910 112 L HN -0.054 nan 8.230 nan 0.000 0.437 113 V N 0.234 119.737 119.914 -0.685 0.000 2.358 113 V HA -0.250 3.870 4.120 -0.000 0.000 0.246 113 V C 2.721 178.255 176.094 -0.933 0.000 1.047 113 V CA 2.052 63.710 62.300 -1.070 0.000 1.035 113 V CB -0.793 30.120 31.823 -1.517 0.000 0.658 113 V HN 0.513 nan 8.190 nan 0.000 0.452 114 R N 0.204 120.176 120.500 -0.881 0.000 2.115 114 R HA -0.198 4.142 4.340 -0.000 0.000 0.230 114 R C 2.429 178.535 176.300 -0.322 0.000 1.111 114 R CA 1.588 57.275 56.100 -0.688 0.000 0.976 114 R CB -0.163 29.906 30.300 -0.385 0.000 0.870 114 R HN 0.350 nan 8.270 nan 0.000 0.445 115 R N 1.012 121.353 120.500 -0.266 0.000 2.062 115 R HA -0.030 4.310 4.340 -0.000 0.000 0.231 115 R C 2.214 178.405 176.300 -0.182 0.000 1.136 115 R CA 1.506 57.481 56.100 -0.209 0.000 0.948 115 R CB -0.976 29.166 30.300 -0.263 0.000 0.845 115 R HN 0.304 nan 8.270 nan 0.000 0.430 116 L N 0.102 121.210 121.223 -0.192 0.000 2.046 116 L HA -0.172 4.168 4.340 -0.000 0.000 0.208 116 L C 2.162 178.992 176.870 -0.066 0.000 1.077 116 L CA 1.778 56.540 54.840 -0.131 0.000 0.747 116 L CB -0.305 41.684 42.059 -0.117 0.000 0.896 116 L HN 0.273 nan 8.230 nan 0.000 0.432 117 S N -0.560 115.090 115.700 -0.084 0.000 2.382 117 S HA -0.180 4.290 4.470 -0.000 0.000 0.228 117 S C 1.445 176.078 174.600 0.054 0.000 1.027 117 S CA 1.215 59.430 58.200 0.025 0.000 0.991 117 S CB -0.259 62.969 63.200 0.046 0.000 0.823 117 S HN 0.450 nan 8.310 nan 0.000 0.469 118 D N 1.439 121.847 120.400 0.012 0.000 2.144 118 D HA -0.035 4.605 4.640 -0.000 0.000 0.199 118 D C 1.869 178.215 176.300 0.077 0.000 0.984 118 D CA 0.617 54.645 54.000 0.045 0.000 0.834 118 D CB -0.228 40.579 40.800 0.012 0.000 0.955 118 D HN 0.258 nan 8.370 nan 0.000 0.465 119 I N 1.131 121.734 120.570 0.055 0.000 2.142 119 I HA -0.246 3.924 4.170 -0.000 0.000 0.240 119 I C 2.185 178.433 176.117 0.219 0.000 1.078 119 I CA 1.241 62.614 61.300 0.120 0.000 1.343 119 I CB -0.763 37.250 38.000 0.021 0.000 1.046 119 I HN 0.044 nan 8.210 nan 0.000 0.405 120 K N 0.237 120.716 120.400 0.131 0.000 2.032 120 K HA -0.238 4.082 4.320 -0.000 0.000 0.209 120 K C 2.133 178.857 176.600 0.207 0.000 1.048 120 K CA 1.266 57.665 56.287 0.186 0.000 0.927 120 K CB -0.303 32.276 32.500 0.133 0.000 0.712 120 K HN 0.279 nan 8.250 nan 0.000 0.441 121 Q N 0.750 120.636 119.800 0.143 0.000 2.181 121 Q HA -0.154 4.186 4.340 -0.000 0.000 0.205 121 Q C 1.981 178.013 176.000 0.053 0.000 0.980 121 Q CA 1.978 57.839 55.803 0.097 0.000 0.862 121 Q CB -0.336 28.455 28.738 0.089 0.000 0.905 121 Q HN 0.434 nan 8.270 nan 0.000 0.429 122 G N -0.550 108.304 108.800 0.091 0.000 2.421 122 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.216 122 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.216 122 G C 0.894 175.608 174.900 -0.310 0.000 1.171 122 G CA 0.665 45.710 45.100 -0.092 0.000 0.775 122 G HN 0.405 nan 8.290 nan 0.000 0.543 123 Y N 1.252 121.475 120.300 -0.128 0.000 2.716 123 Y HA 0.028 4.578 4.550 -0.000 0.000 0.302 123 Y C 2.851 178.658 175.900 -0.155 0.000 1.160 123 Y CA 1.181 59.207 58.100 -0.123 0.000 1.362 123 Y CB -0.137 38.312 38.460 -0.019 0.000 0.988 123 Y HN 0.138 nan 8.280 nan 0.000 0.546 124 T N -1.799 112.719 114.554 -0.061 0.000 3.040 124 T HA -0.051 4.299 4.350 -0.000 0.000 0.252 124 T C 1.702 176.292 174.700 -0.184 0.000 1.064 124 T CA 0.667 62.709 62.100 -0.096 0.000 1.110 124 T CB 0.219 69.056 68.868 -0.052 0.000 0.921 124 T HN 0.313 nan 8.240 nan 0.000 0.480 125 Q N 0.084 119.726 119.800 -0.263 0.000 2.350 125 Q HA 0.102 4.441 4.340 -0.000 0.000 0.225 125 Q C -0.368 175.551 176.000 -0.135 0.000 0.878 125 Q CA 0.074 55.762 55.803 -0.191 0.000 0.935 125 Q CB 0.526 29.223 28.738 -0.069 0.000 1.099 125 Q HN 0.746 nan 8.270 nan 0.000 0.527 126 H N -5.249 113.776 119.070 -0.074 0.000 3.042 126 H HA 0.588 5.144 4.556 -0.000 0.000 0.346 126 H C 0.234 175.480 175.328 -0.137 0.000 1.294 126 H CA -0.342 55.654 56.048 -0.086 0.000 1.141 126 H CB 0.962 30.683 29.762 -0.069 0.000 1.872 126 H HN 0.013 nan 8.280 nan 0.000 0.541 127 G N -0.540 108.285 108.800 0.041 0.000 2.278 127 G HA2 0.089 4.049 3.960 -0.000 0.000 0.210 127 G HA3 0.089 4.049 3.960 -0.000 0.000 0.210 127 G C 1.309 176.165 174.900 -0.073 0.000 1.000 127 G CA 0.710 45.779 45.100 -0.051 0.000 0.635 127 G HN 2.001 nan 8.290 nan 0.000 0.495 128 G N -0.170 108.592 108.800 -0.063 0.000 2.168 128 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.257 128 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.257 128 G C 0.365 175.238 174.900 -0.044 0.000 0.997 128 G CA 1.088 46.163 45.100 -0.042 0.000 0.708 128 G HN 1.386 nan 8.290 nan 0.000 0.520 129 L N -0.312 120.868 121.223 -0.072 0.000 2.334 129 L HA 0.610 4.950 4.340 -0.000 0.000 0.270 129 L C 1.306 178.180 176.870 0.006 0.000 1.018 129 L CA -1.421 53.397 54.840 -0.036 0.000 0.811 129 L CB 1.217 43.246 42.059 -0.050 0.000 1.271 129 L HN 0.405 nan 8.230 nan 0.000 0.443 130 R N 0.885 121.385 120.500 -0.000 0.000 2.594 130 R HA 0.383 4.723 4.340 -0.000 0.000 0.272 130 R C -2.605 173.670 176.300 -0.042 0.000 1.074 130 R CA -1.236 54.855 56.100 -0.014 0.000 1.105 130 R CB -0.225 30.055 30.300 -0.034 0.000 1.008 130 R HN 0.228 nan 8.270 nan 0.000 0.472 131 P HA 0.072 nan 4.420 nan 0.000 0.275 131 P C -0.960 176.212 177.300 -0.213 0.000 1.266 131 P CA -0.323 62.742 63.100 -0.058 0.000 0.793 131 P CB 0.317 32.037 31.700 0.033 0.000 1.074 132 F N -0.503 119.367 119.950 -0.134 0.000 2.410 132 F HA 0.374 4.901 4.527 -0.000 0.000 0.348 132 F C 1.639 177.383 175.800 -0.092 0.000 1.106 132 F CA 0.122 58.035 58.000 -0.144 0.000 1.163 132 F CB 0.257 39.141 39.000 -0.194 0.000 1.129 132 F HN 0.235 nan 8.300 nan 0.000 0.516 133 G N 3.240 112.085 108.800 0.074 0.000 3.343 133 G HA2 0.460 4.420 3.960 -0.000 0.000 0.264 133 G HA3 0.460 4.420 3.960 -0.000 0.000 0.264 133 G C -0.917 173.965 174.900 -0.029 0.000 0.884 133 G CA -0.114 45.001 45.100 0.025 0.000 1.916 133 G HN 0.432 nan 8.290 nan 0.000 0.618 134 V N -0.023 119.851 119.914 -0.068 0.000 2.888 134 V HA 0.639 4.759 4.120 -0.000 0.000 0.309 134 V C -0.362 175.557 176.094 -0.292 0.000 1.114 134 V CA -0.775 61.370 62.300 -0.257 0.000 0.940 134 V CB 2.392 33.951 31.823 -0.441 0.000 1.021 134 V HN 0.325 nan 8.190 nan 0.000 0.426 135 S N 2.807 118.281 115.700 -0.376 0.000 2.532 135 S HA 0.808 5.278 4.470 -0.000 0.000 0.299 135 S C -1.191 173.185 174.600 -0.374 0.000 1.105 135 S CA -0.332 57.723 58.200 -0.242 0.000 1.018 135 S CB 1.078 64.210 63.200 -0.113 0.000 1.021 135 S HN 0.462 nan 8.310 nan 0.000 0.483 136 F N 2.191 122.080 119.950 -0.102 0.000 2.522 136 F HA 0.621 5.148 4.527 0.000 0.000 0.324 136 F C 0.037 175.687 175.800 -0.249 0.000 1.077 136 F CA -0.881 56.944 58.000 -0.290 0.000 0.944 136 F CB 1.330 39.930 39.000 -0.667 0.000 1.175 136 F HN 0.302 nan 8.300 nan 0.000 0.468 137 I N 3.088 123.633 120.570 -0.041 0.000 2.410 137 I HA 0.248 4.418 4.170 -0.000 0.000 0.286 137 I C -1.312 174.784 176.117 -0.035 0.000 1.009 137 I CA -0.722 60.592 61.300 0.024 0.000 1.111 137 I CB 1.079 39.075 38.000 -0.005 0.000 1.262 137 I HN 0.443 nan 8.210 nan 0.000 0.443 138 Y N 4.946 125.356 120.300 0.184 0.000 2.326 138 Y HA 0.621 5.171 4.550 -0.000 0.000 0.337 138 Y C 0.466 176.463 175.900 0.160 0.000 1.023 138 Y CA -0.848 57.339 58.100 0.146 0.000 1.143 138 Y CB 1.515 40.062 38.460 0.146 0.000 1.183 138 Y HN 0.549 nan 8.280 nan 0.000 0.485 139 A N 2.830 125.797 122.820 0.243 0.000 2.323 139 A HA 0.814 5.134 4.320 -0.000 0.000 0.305 139 A C 0.038 177.748 177.584 0.209 0.000 1.275 139 A CA -0.087 52.065 52.037 0.192 0.000 0.804 139 A CB 0.102 19.161 19.000 0.099 0.000 1.152 139 A HN 0.889 nan 8.150 nan 0.000 0.487 140 G N 0.022 108.972 108.800 0.250 0.000 2.725 140 G HA2 0.597 4.557 3.960 -0.000 0.000 0.288 140 G HA3 0.597 4.557 3.960 -0.000 0.000 0.288 140 G C -1.890 173.175 174.900 0.274 0.000 1.399 140 G CA -0.576 44.665 45.100 0.235 0.000 0.859 140 G HN 0.967 nan 8.290 nan 0.000 0.479 141 Y N 0.848 121.192 120.300 0.073 0.000 2.470 141 Y HA 0.565 5.115 4.550 -0.000 0.000 0.341 141 Y C -1.438 174.434 175.900 -0.046 0.000 1.021 141 Y CA -0.963 57.114 58.100 -0.038 0.000 1.025 141 Y CB 2.157 40.503 38.460 -0.190 0.000 1.266 141 Y HN 0.883 nan 8.280 nan 0.000 0.448 142 D N 1.955 121.835 120.400 -0.867 0.000 2.579 142 D HA 0.194 4.834 4.640 -0.000 0.000 0.257 142 D C -0.852 174.972 176.300 -0.794 0.000 1.176 142 D CA -0.684 52.981 54.000 -0.558 0.000 0.914 142 D CB 1.139 41.795 40.800 -0.241 0.000 1.431 142 D HN 0.440 nan 8.370 nan 0.000 0.454 143 D N -0.390 119.791 120.400 -0.364 0.000 2.400 143 D HA -0.022 4.618 4.640 -0.000 0.000 0.243 143 D C 0.569 176.728 176.300 -0.235 0.000 1.184 143 D CA -0.165 53.688 54.000 -0.245 0.000 0.853 143 D CB -0.017 40.742 40.800 -0.069 0.000 0.944 143 D HN 0.496 nan 8.370 nan 0.000 0.501 144 R N -0.616 119.700 120.500 -0.307 0.000 2.531 144 R HA 0.340 4.680 4.340 -0.000 0.000 0.316 144 R C 0.295 176.273 176.300 -0.537 0.000 0.955 144 R CA 0.016 55.873 56.100 -0.404 0.000 1.120 144 R CB 0.733 30.753 30.300 -0.466 0.000 1.361 144 R HN 0.212 nan 8.270 nan 0.000 0.534 145 G N -0.547 108.088 108.800 -0.274 0.000 2.772 145 G HA2 0.166 4.126 3.960 -0.000 0.000 0.284 145 G HA3 0.166 4.126 3.960 -0.000 0.000 0.284 145 G C -1.520 173.217 174.900 -0.271 0.000 1.217 145 G CA -0.744 44.086 45.100 -0.450 0.000 0.831 145 G HN 0.040 nan 8.290 nan 0.000 0.523 146 Y N 1.450 121.886 120.300 0.226 0.000 2.717 146 Y HA 0.381 4.931 4.550 0.000 0.000 0.330 146 Y C 1.105 177.059 175.900 0.089 0.000 1.217 146 Y CA 0.779 59.011 58.100 0.220 0.000 1.506 146 Y CB 0.362 38.950 38.460 0.214 0.000 1.268 146 Y HN 0.298 nan 8.280 nan 0.000 0.561 147 Q N 1.816 121.752 119.800 0.226 0.000 2.456 147 Q HA 0.724 5.064 4.340 -0.000 0.000 0.283 147 Q C -1.870 174.143 176.000 0.021 0.000 1.084 147 Q CA -1.259 54.565 55.803 0.035 0.000 0.801 147 Q CB 2.855 31.618 28.738 0.042 0.000 1.434 147 Q HN 0.507 nan 8.270 nan 0.000 0.419 148 L N 1.550 122.652 121.223 -0.202 0.000 2.476 148 L HA 0.545 4.885 4.340 -0.000 0.000 0.269 148 L C -2.003 174.775 176.870 -0.154 0.000 0.965 148 L CA -0.134 54.684 54.840 -0.035 0.000 0.845 148 L CB 1.380 43.461 42.059 0.037 0.000 1.259 148 L HN 0.600 nan 8.230 nan 0.000 0.403 149 Y N 1.529 122.015 120.300 0.309 0.000 2.633 149 Y HA 0.822 5.372 4.550 -0.000 0.000 0.339 149 Y C 0.123 176.346 175.900 0.538 0.000 1.045 149 Y CA -0.809 57.527 58.100 0.394 0.000 1.098 149 Y CB 2.572 41.166 38.460 0.223 0.000 1.296 149 Y HN 0.440 nan 8.280 nan 0.000 0.494 150 T N 1.205 116.218 114.554 0.764 0.000 2.993 150 T HA 0.595 4.945 4.350 -0.000 0.000 0.312 150 T C -1.615 173.433 174.700 0.580 0.000 1.115 150 T CA -0.744 61.706 62.100 0.583 0.000 1.027 150 T CB 0.677 69.801 68.868 0.428 0.000 1.116 150 T HN 0.733 nan 8.240 nan 0.000 0.464 151 S N 3.281 119.293 115.700 0.520 0.000 2.541 151 S HA 0.836 5.306 4.470 -0.000 0.000 0.280 151 S C -0.796 173.970 174.600 0.277 0.000 1.112 151 S CA -0.980 57.485 58.200 0.441 0.000 0.925 151 S CB 1.590 65.109 63.200 0.531 0.000 1.067 151 S HN 0.888 nan 8.310 nan 0.000 0.479 152 N N 0.369 119.192 118.700 0.205 0.000 2.577 152 N HA 0.663 5.403 4.740 -0.000 0.000 0.285 152 N C -2.685 172.889 175.510 0.108 0.000 1.309 152 N CA -2.225 50.894 53.050 0.114 0.000 0.798 152 N CB 0.044 38.585 38.487 0.089 0.000 1.463 152 N HN 0.224 nan 8.380 nan 0.000 0.518 153 P HA -0.271 nan 4.420 nan 0.000 0.219 153 P C 1.025 178.381 177.300 0.094 0.000 1.153 153 P CA 2.262 65.414 63.100 0.086 0.000 0.865 153 P CB -0.004 31.733 31.700 0.061 0.000 0.788 154 S N -2.188 113.561 115.700 0.081 0.000 2.423 154 S HA 0.049 4.519 4.470 -0.000 0.000 0.231 154 S C 1.744 176.401 174.600 0.095 0.000 1.014 154 S CA 1.089 59.332 58.200 0.072 0.000 0.965 154 S CB -1.262 61.974 63.200 0.061 0.000 0.785 154 S HN 0.325 nan 8.310 nan 0.000 0.495 155 G N 1.199 110.075 108.800 0.127 0.000 2.144 155 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.218 155 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.218 155 G C -0.198 174.814 174.900 0.186 0.000 0.988 155 G CA 0.016 45.206 45.100 0.150 0.000 0.659 155 G HN 0.707 nan 8.290 nan 0.000 0.522 156 N N -0.058 118.744 118.700 0.169 0.000 2.509 156 N HA 0.649 5.389 4.740 -0.000 0.000 0.287 156 N C -0.265 175.395 175.510 0.250 0.000 1.121 156 N CA -0.477 52.662 53.050 0.149 0.000 0.977 156 N CB 0.735 39.272 38.487 0.083 0.000 1.167 156 N HN 0.513 nan 8.380 nan 0.000 0.476 157 Y N -0.641 119.716 120.300 0.095 0.000 2.562 157 Y HA 0.627 5.176 4.550 -0.000 0.000 0.345 157 Y C -1.029 174.950 175.900 0.132 0.000 1.045 157 Y CA -0.876 57.309 58.100 0.143 0.000 1.028 157 Y CB 1.288 39.794 38.460 0.076 0.000 1.297 157 Y HN 0.445 nan 8.280 nan 0.000 0.463 158 T N -0.654 114.066 114.554 0.276 0.000 2.843 158 T HA 0.778 5.128 4.350 -0.000 0.000 0.302 158 T C -0.407 174.298 174.700 0.009 0.000 1.232 158 T CA -0.508 61.594 62.100 0.005 0.000 1.009 158 T CB 1.311 70.070 68.868 -0.182 0.000 1.254 158 T HN 1.344 nan 8.240 nan 0.000 0.504 159 G N -0.460 108.091 108.800 -0.415 0.000 2.389 159 G HA2 0.636 4.596 3.960 -0.000 0.000 0.328 159 G HA3 0.636 4.596 3.960 -0.000 0.000 0.328 159 G C -1.757 172.640 174.900 -0.838 0.000 1.133 159 G CA -0.963 43.802 45.100 -0.558 0.000 0.891 159 G HN 0.680 nan 8.290 nan 0.000 0.485 160 W N -0.202 120.973 121.300 -0.207 0.000 3.062 160 W HA 0.521 5.181 4.660 -0.000 0.000 0.336 160 W C 0.815 177.225 176.519 -0.182 0.000 1.224 160 W CA -0.895 56.353 57.345 -0.162 0.000 1.159 160 W CB 2.066 31.450 29.460 -0.128 0.000 1.454 160 W HN 0.459 nan 8.180 nan 0.000 0.569 161 K N 0.940 121.371 120.400 0.051 0.000 2.242 161 K HA 0.527 4.847 4.320 -0.000 0.000 0.200 161 K C 0.256 176.664 176.600 -0.321 0.000 1.050 161 K CA 0.635 56.839 56.287 -0.138 0.000 0.981 161 K CB 0.624 32.984 32.500 -0.233 0.000 0.795 161 K HN 0.318 nan 8.250 nan 0.000 0.477 162 A N 1.167 123.811 122.820 -0.293 0.000 2.566 162 A HA 0.634 4.954 4.320 -0.000 0.000 0.297 162 A C -1.540 175.905 177.584 -0.231 0.000 1.059 162 A CA -0.591 51.267 52.037 -0.298 0.000 0.691 162 A CB 1.627 20.337 19.000 -0.482 0.000 1.282 162 A HN 0.034 nan 8.150 nan 0.000 0.401 163 I N 0.833 121.234 120.570 -0.281 0.000 2.947 163 I HA 0.650 4.820 4.170 -0.000 0.000 0.301 163 I C -0.690 175.220 176.117 -0.344 0.000 1.453 163 I CA 0.038 61.043 61.300 -0.491 0.000 0.984 163 I CB 2.475 39.933 38.000 -0.903 0.000 1.333 163 I HN 1.151 nan 8.210 nan 0.000 0.475 164 S N 4.327 119.813 115.700 -0.357 0.000 2.595 164 S HA 0.944 5.414 4.470 -0.000 0.000 0.281 164 S C -0.886 173.585 174.600 -0.215 0.000 1.117 164 S CA -0.542 57.519 58.200 -0.232 0.000 0.873 164 S CB 2.163 65.257 63.200 -0.178 0.000 1.108 164 S HN 0.960 nan 8.310 nan 0.000 0.477 165 V N -1.752 118.071 119.914 -0.153 0.000 3.049 165 V HA 1.027 5.147 4.120 -0.000 0.000 0.309 165 V C 0.509 176.541 176.094 -0.103 0.000 1.148 165 V CA 0.163 62.388 62.300 -0.126 0.000 0.990 165 V CB 0.684 32.442 31.823 -0.108 0.000 1.039 165 V HN 2.367 nan 8.190 nan 0.000 0.430 166 G N 1.272 110.016 108.800 -0.094 0.000 2.443 166 G HA2 0.416 4.376 3.960 -0.000 0.000 0.209 166 G HA3 0.416 4.376 3.960 -0.000 0.000 0.209 166 G C 0.198 175.047 174.900 -0.086 0.000 1.176 166 G CA -0.119 44.933 45.100 -0.081 0.000 1.074 166 G HN 2.384 nan 8.290 nan 0.000 0.577 167 A N -0.020 122.757 122.820 -0.072 0.000 2.351 167 A HA 0.568 4.888 4.320 -0.000 0.000 0.257 167 A C 1.124 178.666 177.584 -0.069 0.000 1.087 167 A CA 0.956 52.949 52.037 -0.074 0.000 0.798 167 A CB -0.182 18.792 19.000 -0.043 0.000 1.033 167 A HN 1.900 nan 8.150 nan 0.000 0.488 168 N N 0.671 119.330 118.700 -0.069 0.000 2.716 168 N HA -0.198 4.542 4.740 -0.000 0.000 0.250 168 N C 0.983 176.453 175.510 -0.066 0.000 1.033 168 N CA 1.311 54.327 53.050 -0.058 0.000 0.727 168 N CB -1.933 36.530 38.487 -0.041 0.000 0.950 168 N HN 0.971 nan 8.380 nan 0.000 0.541 169 T N -3.935 110.571 114.554 -0.081 0.000 2.746 169 T HA -0.159 4.191 4.350 -0.000 0.000 0.267 169 T C 1.876 176.524 174.700 -0.087 0.000 1.039 169 T CA 1.541 63.583 62.100 -0.097 0.000 1.142 169 T CB -0.187 68.613 68.868 -0.113 0.000 0.866 169 T HN 0.335 nan 8.240 nan 0.000 0.444 170 S N 1.845 117.504 115.700 -0.068 0.000 2.359 170 S HA -0.115 4.355 4.470 -0.000 0.000 0.223 170 S C 2.487 177.061 174.600 -0.045 0.000 1.039 170 S CA 1.610 59.779 58.200 -0.052 0.000 1.042 170 S CB -1.033 62.144 63.200 -0.039 0.000 0.915 170 S HN 0.710 nan 8.310 nan 0.000 0.439 171 A N 1.457 124.253 122.820 -0.040 0.000 1.883 171 A HA 0.121 4.441 4.320 -0.000 0.000 0.217 171 A C 2.512 180.075 177.584 -0.035 0.000 1.186 171 A CA 2.159 54.178 52.037 -0.031 0.000 0.624 171 A CB -1.509 17.475 19.000 -0.026 0.000 0.822 171 A HN 0.833 nan 8.150 nan 0.000 0.444 172 A N -1.513 121.278 122.820 -0.048 0.000 1.902 172 A HA -0.177 4.143 4.320 -0.000 0.000 0.217 172 A C 2.149 179.694 177.584 -0.065 0.000 1.181 172 A CA 2.083 54.088 52.037 -0.055 0.000 0.623 172 A CB -0.529 18.428 19.000 -0.071 0.000 0.818 172 A HN 0.476 nan 8.150 nan 0.000 0.443 173 Q N -0.413 119.337 119.800 -0.084 0.000 2.096 173 Q HA -0.113 4.227 4.340 -0.000 0.000 0.204 173 Q C 2.153 178.124 176.000 -0.049 0.000 0.982 173 Q CA 2.386 58.132 55.803 -0.095 0.000 0.850 173 Q CB -0.987 27.683 28.738 -0.114 0.000 0.901 173 Q HN 0.618 nan 8.270 nan 0.000 0.422 174 T N 0.618 115.152 114.554 -0.032 0.000 2.708 174 T HA -0.106 4.244 4.350 -0.000 0.000 0.266 174 T C 1.728 176.427 174.700 -0.001 0.000 1.037 174 T CA 1.297 63.391 62.100 -0.010 0.000 1.146 174 T CB -0.286 68.577 68.868 -0.008 0.000 0.865 174 T HN 0.223 nan 8.240 nan 0.000 0.435 175 L N 0.331 121.550 121.223 -0.006 0.000 2.079 175 L HA -0.081 4.259 4.340 -0.000 0.000 0.210 175 L C 2.424 179.306 176.870 0.020 0.000 1.081 175 L CA 1.132 55.976 54.840 0.006 0.000 0.752 175 L CB -0.581 41.478 42.059 0.000 0.000 0.896 175 L HN 0.270 nan 8.230 nan 0.000 0.433 176 L N -0.913 120.314 121.223 0.007 0.000 2.072 176 L HA -0.186 4.154 4.340 -0.000 0.000 0.205 176 L C 2.578 179.487 176.870 0.065 0.000 1.079 176 L CA 1.021 55.876 54.840 0.025 0.000 0.752 176 L CB -0.431 41.604 42.059 -0.039 0.000 0.906 176 L HN 0.290 nan 8.230 nan 0.000 0.436 177 Q N -0.155 119.667 119.800 0.037 0.000 2.439 177 Q HA -0.216 4.124 4.340 -0.000 0.000 0.211 177 Q C 2.125 178.172 176.000 0.078 0.000 0.978 177 Q CA 1.138 56.978 55.803 0.063 0.000 0.897 177 Q CB 0.110 28.871 28.738 0.039 0.000 0.956 177 Q HN 0.484 nan 8.270 nan 0.000 0.483 178 M N -0.748 118.891 119.600 0.064 0.000 2.429 178 M HA -0.040 4.440 4.480 -0.000 0.000 0.265 178 M C 0.096 176.433 176.300 0.061 0.000 1.120 178 M CA 1.126 56.458 55.300 0.053 0.000 1.173 178 M CB 0.656 33.277 32.600 0.035 0.000 1.343 178 M HN 0.029 nan 8.290 nan 0.000 0.464 179 D N -0.611 119.835 120.400 0.077 0.000 2.395 179 D HA 0.071 4.711 4.640 -0.000 0.000 0.213 179 D C -0.680 175.676 176.300 0.094 0.000 1.110 179 D CA 0.005 54.046 54.000 0.067 0.000 0.835 179 D CB 0.063 40.895 40.800 0.052 0.000 0.965 179 D HN 0.278 nan 8.370 nan 0.000 0.505 180 Y N 2.971 123.278 120.300 0.013 0.000 2.299 180 Y HA 0.248 4.798 4.550 -0.000 0.000 0.326 180 Y C 0.070 175.980 175.900 0.017 0.000 1.164 180 Y CA -0.625 57.485 58.100 0.015 0.000 1.234 180 Y CB 0.653 39.124 38.460 0.020 0.000 1.219 180 Y HN -0.227 nan 8.280 nan 0.000 0.497 181 K N 3.462 123.379 120.400 -0.804 0.000 2.482 181 K HA 0.336 4.656 4.320 -0.000 0.000 0.251 181 K C -0.620 175.549 176.600 -0.718 0.000 0.936 181 K CA -0.842 55.119 56.287 -0.544 0.000 0.791 181 K CB 1.885 34.235 32.500 -0.251 0.000 1.213 181 K HN 0.430 nan 8.250 nan 0.000 0.428 182 D N 2.104 122.278 120.400 -0.377 0.000 2.203 182 D HA -0.230 4.410 4.640 -0.000 0.000 0.199 182 D C 0.793 177.012 176.300 -0.135 0.000 0.997 182 D CA 2.240 56.135 54.000 -0.176 0.000 0.863 182 D CB -0.137 40.648 40.800 -0.025 0.000 0.928 182 D HN 0.861 nan 8.370 nan 0.000 0.458 183 D N -1.132 119.187 120.400 -0.134 0.000 2.336 183 D HA -0.025 4.615 4.640 -0.000 0.000 0.229 183 D C 0.872 177.118 176.300 -0.091 0.000 1.061 183 D CA -0.101 53.851 54.000 -0.079 0.000 0.875 183 D CB -0.202 40.565 40.800 -0.056 0.000 0.904 183 D HN 0.103 nan 8.370 nan 0.000 0.525 184 M N 0.274 119.778 119.600 -0.161 0.000 2.203 184 M HA 0.005 4.485 4.480 -0.000 0.000 0.285 184 M C 0.601 176.871 176.300 -0.050 0.000 1.093 184 M CA 0.590 55.815 55.300 -0.124 0.000 1.126 184 M CB 0.451 32.944 32.600 -0.178 0.000 1.374 184 M HN -0.039 nan 8.290 nan 0.000 0.426 185 K N 0.406 120.791 120.400 -0.026 0.000 2.435 185 K HA 0.294 4.614 4.320 -0.000 0.000 0.251 185 K C 0.260 176.865 176.600 0.007 0.000 0.954 185 K CA -0.445 55.838 56.287 -0.007 0.000 0.820 185 K CB 1.872 34.372 32.500 0.001 0.000 1.292 185 K HN 0.506 nan 8.250 nan 0.000 0.436 186 V N 2.434 122.350 119.914 0.003 0.000 2.277 186 V HA -0.326 3.794 4.120 -0.000 0.000 0.253 186 V C 1.201 177.333 176.094 0.063 0.000 1.067 186 V CA 2.604 64.916 62.300 0.021 0.000 1.047 186 V CB -0.417 31.417 31.823 0.020 0.000 0.649 186 V HN 0.743 nan 8.190 nan 0.000 0.447 187 D N -0.483 119.954 120.400 0.061 0.000 2.178 187 D HA -0.125 4.515 4.640 -0.000 0.000 0.202 187 D C 1.835 178.172 176.300 0.063 0.000 0.974 187 D CA 1.149 55.193 54.000 0.073 0.000 0.841 187 D CB -0.282 40.550 40.800 0.055 0.000 0.953 187 D HN 0.481 nan 8.370 nan 0.000 0.478 188 D N 0.282 120.708 120.400 0.043 0.000 2.097 188 D HA -0.058 4.582 4.640 -0.000 0.000 0.197 188 D C 2.084 178.419 176.300 0.058 0.000 0.984 188 D CA 1.270 55.291 54.000 0.035 0.000 0.826 188 D CB -0.516 40.289 40.800 0.008 0.000 0.973 188 D HN 0.160 nan 8.370 nan 0.000 0.460 189 A N 0.983 123.844 122.820 0.068 0.000 1.883 189 A HA -0.169 4.151 4.320 -0.000 0.000 0.217 189 A C 2.379 180.030 177.584 0.112 0.000 1.186 189 A CA 1.077 53.169 52.037 0.092 0.000 0.624 189 A CB -0.872 18.175 19.000 0.078 0.000 0.822 189 A HN 0.192 nan 8.150 nan 0.000 0.444 190 I N -0.741 119.914 120.570 0.143 0.000 2.118 190 I HA -0.325 3.845 4.170 -0.000 0.000 0.241 190 I C 2.635 178.871 176.117 0.200 0.000 1.070 190 I CA 2.117 63.570 61.300 0.254 0.000 1.327 190 I CB -0.446 37.710 38.000 0.260 0.000 1.034 190 I HN 0.531 nan 8.210 nan 0.000 0.405 191 E N 1.012 121.278 120.200 0.110 0.000 2.077 191 E HA -0.236 4.114 4.350 -0.000 0.000 0.193 191 E C 2.391 179.034 176.600 0.072 0.000 0.989 191 E CA 0.954 57.395 56.400 0.068 0.000 0.800 191 E CB 0.002 29.728 29.700 0.044 0.000 0.746 191 E HN 0.440 nan 8.360 nan 0.000 0.452 192 L N 0.164 121.435 121.223 0.080 0.000 2.046 192 L HA -0.175 4.165 4.340 -0.000 0.000 0.208 192 L C 2.429 179.343 176.870 0.074 0.000 1.077 192 L CA 1.333 56.217 54.840 0.074 0.000 0.747 192 L CB -0.400 41.714 42.059 0.091 0.000 0.896 192 L HN 0.227 nan 8.230 nan 0.000 0.432 193 A N 0.092 122.970 122.820 0.097 0.000 1.883 193 A HA -0.232 4.088 4.320 -0.000 0.000 0.217 193 A C 2.147 179.799 177.584 0.114 0.000 1.186 193 A CA 1.668 53.759 52.037 0.091 0.000 0.624 193 A CB -0.815 18.247 19.000 0.103 0.000 0.822 193 A HN 0.471 nan 8.150 nan 0.000 0.444 194 L N -0.798 120.513 121.223 0.148 0.000 2.083 194 L HA -0.203 4.137 4.340 -0.000 0.000 0.209 194 L C 2.583 179.482 176.870 0.048 0.000 1.083 194 L CA 1.319 56.214 54.840 0.091 0.000 0.752 194 L CB -0.418 41.654 42.059 0.022 0.000 0.899 194 L HN 0.269 nan 8.230 nan 0.000 0.433 195 K N -0.334 120.091 120.400 0.042 0.000 2.025 195 K HA -0.091 4.229 4.320 -0.000 0.000 0.207 195 K C 2.104 178.718 176.600 0.023 0.000 1.049 195 K CA 1.742 58.046 56.287 0.028 0.000 0.933 195 K CB -0.896 31.620 32.500 0.028 0.000 0.714 195 K HN 0.298 nan 8.250 nan 0.000 0.438 196 T N 2.802 117.371 114.554 0.025 0.000 2.652 196 T HA -0.104 4.246 4.350 -0.000 0.000 0.267 196 T C 2.121 176.824 174.700 0.005 0.000 1.039 196 T CA 1.180 63.286 62.100 0.011 0.000 1.153 196 T CB -0.327 68.542 68.868 0.002 0.000 0.863 196 T HN 0.084 nan 8.240 nan 0.000 0.428 197 L N 0.791 122.022 121.223 0.014 0.000 2.046 197 L HA -0.121 4.219 4.340 -0.000 0.000 0.208 197 L C 2.943 179.819 176.870 0.010 0.000 1.077 197 L CA 1.137 55.983 54.840 0.010 0.000 0.747 197 L CB -0.726 41.349 42.059 0.027 0.000 0.896 197 L HN 0.288 nan 8.230 nan 0.000 0.432 198 S N -0.171 115.539 115.700 0.016 0.000 2.387 198 S HA -0.218 4.252 4.470 -0.000 0.000 0.230 198 S C 1.881 176.485 174.600 0.006 0.000 1.035 198 S CA 1.578 59.785 58.200 0.012 0.000 1.014 198 S CB -0.038 63.170 63.200 0.013 0.000 0.836 198 S HN 0.371 nan 8.310 nan 0.000 0.466 199 K N 0.461 120.864 120.400 0.005 0.000 2.400 199 K HA 0.065 4.385 4.320 -0.000 0.000 0.194 199 K C 1.074 177.672 176.600 -0.003 0.000 1.033 199 K CA 0.725 57.013 56.287 0.002 0.000 1.021 199 K CB 0.312 32.813 32.500 0.002 0.000 0.808 199 K HN 0.564 nan 8.250 nan 0.000 0.505 203 D N 0.380 120.779 120.400 -0.003 0.000 2.369 203 D HA 0.188 4.828 4.640 -0.000 0.000 0.211 203 D C 1.239 177.539 176.300 -0.001 0.000 1.077 203 D CA 0.316 54.315 54.000 -0.000 0.000 0.842 203 D CB 0.685 41.487 40.800 0.003 0.000 0.947 203 D HN 0.277 nan 8.370 nan 0.000 0.509 204 S N 0.448 116.146 115.700 -0.002 0.000 2.477 204 S HA 0.186 4.656 4.470 -0.000 0.000 0.162 204 S C 0.457 175.056 174.600 -0.001 0.000 0.909 204 S CA -0.051 58.147 58.200 -0.003 0.000 1.147 204 S CB 0.609 63.805 63.200 -0.006 0.000 0.740 204 S HN 0.079 nan 8.310 nan 0.000 0.478 205 L N 2.859 124.091 121.223 0.015 0.000 2.514 205 L HA 0.392 4.732 4.340 -0.000 0.000 0.257 205 L C -0.328 176.561 176.870 0.032 0.000 1.101 205 L CA -0.109 54.740 54.840 0.016 0.000 0.911 205 L CB 0.623 42.691 42.059 0.015 0.000 1.162 205 L HN 0.473 nan 8.230 nan 0.000 0.477 206 T N -1.115 113.458 114.554 0.031 0.000 2.874 206 T HA 0.228 4.578 4.350 -0.000 0.000 0.281 206 T C 1.285 176.028 174.700 0.072 0.000 0.994 206 T CA 0.196 62.344 62.100 0.081 0.000 1.015 206 T CB 0.647 69.552 68.868 0.063 0.000 1.028 206 T HN 0.461 nan 8.240 nan 0.000 0.523 207 Y N 1.031 121.325 120.300 -0.011 0.000 2.181 207 Y HA -0.085 4.465 4.550 -0.000 0.000 0.288 207 Y C 1.913 177.815 175.900 0.005 0.000 1.146 207 Y CA 1.431 59.527 58.100 -0.007 0.000 1.164 207 Y CB -1.297 37.159 38.460 -0.007 0.000 0.982 207 Y HN 0.700 nan 8.280 nan 0.000 0.515 208 D N 0.876 120.624 120.400 -1.088 0.000 2.411 208 D HA -0.198 4.442 4.640 -0.000 0.000 0.226 208 D C 1.029 177.144 176.300 -0.308 0.000 0.988 208 D CA 0.858 54.391 54.000 -0.778 0.000 0.938 208 D CB -0.387 39.975 40.800 -0.731 0.000 0.883 208 D HN 0.539 nan 8.370 nan 0.000 0.525 209 R N -0.491 119.893 120.500 -0.193 0.000 2.577 209 R HA 0.411 4.751 4.340 -0.000 0.000 0.344 209 R C -0.129 176.144 176.300 -0.044 0.000 1.037 209 R CA -0.209 55.834 56.100 -0.095 0.000 1.102 209 R CB 0.883 31.142 30.300 -0.067 0.000 1.313 209 R HN 0.107 nan 8.270 nan 0.000 0.561 210 L N 0.196 121.403 121.223 -0.027 0.000 2.350 210 L HA 0.474 4.814 4.340 -0.000 0.000 0.260 210 L C -0.566 176.335 176.870 0.052 0.000 1.015 210 L CA -0.826 54.033 54.840 0.032 0.000 0.821 210 L CB 2.619 44.723 42.059 0.075 0.000 1.370 210 L HN -0.030 nan 8.230 nan 0.000 0.416 211 E N 1.352 121.592 120.200 0.067 0.000 2.256 211 E HA 0.508 4.858 4.350 -0.000 0.000 0.268 211 E C -1.777 174.871 176.600 0.080 0.000 0.877 211 E CA -0.536 55.892 56.400 0.047 0.000 0.757 211 E CB 3.060 32.736 29.700 -0.039 0.000 1.183 211 E HN 0.201 nan 8.360 nan 0.000 0.418 212 F N 1.377 121.223 119.950 -0.174 0.000 2.569 212 F HA 0.673 5.200 4.527 -0.000 0.000 0.312 212 F C -0.906 174.636 175.800 -0.431 0.000 1.109 212 F CA -0.402 57.353 58.000 -0.409 0.000 0.919 212 F CB 1.982 40.554 39.000 -0.713 0.000 1.211 212 F HN 0.552 nan 8.300 nan 0.000 0.446 213 A N 1.800 124.270 122.820 -0.584 0.000 2.549 213 A HA 0.812 5.132 4.320 -0.000 0.000 0.297 213 A C -1.153 176.295 177.584 -0.228 0.000 1.061 213 A CA -0.465 51.431 52.037 -0.235 0.000 0.690 213 A CB 1.651 20.567 19.000 -0.140 0.000 1.287 213 A HN 0.800 nan 8.150 nan 0.000 0.402 214 T N -1.112 113.467 114.554 0.043 0.000 2.952 214 T HA 0.647 4.997 4.350 -0.000 0.000 0.305 214 T C -1.131 173.599 174.700 0.051 0.000 1.064 214 T CA -0.353 61.785 62.100 0.064 0.000 1.008 214 T CB 0.936 69.950 68.868 0.243 0.000 1.078 214 T HN 0.430 nan 8.240 nan 0.000 0.459 215 I N 3.096 123.695 120.570 0.050 0.000 2.371 215 I HA 0.478 4.648 4.170 -0.000 0.000 0.282 215 I C 0.770 176.979 176.117 0.153 0.000 1.031 215 I CA -0.363 61.003 61.300 0.110 0.000 1.180 215 I CB 0.797 38.917 38.000 0.201 0.000 1.336 215 I HN 0.574 nan 8.210 nan 0.000 0.467 216 R N 3.125 123.725 120.500 0.167 0.000 3.287 216 R HA 0.813 5.153 4.340 -0.000 0.000 0.221 216 R C 0.674 177.103 176.300 0.214 0.000 1.684 216 R CA -0.389 55.818 56.100 0.178 0.000 0.976 216 R CB 0.515 30.911 30.300 0.161 0.000 2.102 216 R HN 0.477 nan 8.270 nan 0.000 0.541 217 A N -0.104 122.728 122.820 0.021 0.000 1.997 217 A HA 0.080 4.400 4.320 -0.000 0.000 0.198 217 A C 1.052 178.636 177.584 0.001 0.000 1.449 217 A CA 0.197 52.243 52.037 0.015 0.000 0.908 217 A CB -0.134 18.877 19.000 0.017 0.000 0.984 217 A HN 0.701 nan 8.150 nan 0.000 0.487 218 N N 0.450 119.144 118.700 -0.009 0.000 2.484 218 N HA 0.095 4.835 4.740 -0.000 0.000 0.245 218 N C 0.547 176.040 175.510 -0.028 0.000 1.184 218 N CA 0.618 53.657 53.050 -0.019 0.000 0.884 218 N CB -0.074 38.398 38.487 -0.025 0.000 1.182 218 N HN 0.557 nan 8.380 nan 0.000 0.493 219 E N -0.062 120.123 120.200 -0.024 0.000 3.213 219 E HA -0.363 3.987 4.350 -0.000 0.000 0.374 219 E C -1.117 175.455 176.600 -0.048 0.000 1.500 219 E CA 1.740 58.121 56.400 -0.032 0.000 1.497 219 E CB -0.615 29.089 29.700 0.005 0.000 1.692 219 E HN 0.363 nan 8.360 nan 0.000 0.494 220 Y N 0.652 120.961 120.300 0.015 0.000 2.288 220 Y HA 0.232 4.782 4.550 -0.000 0.000 0.319 220 Y C -1.539 174.405 175.900 0.074 0.000 1.349 220 Y CA -0.514 57.610 58.100 0.041 0.000 1.287 220 Y CB 0.487 38.965 38.460 0.030 0.000 1.296 220 Y HN 0.359 nan 8.280 nan 0.000 0.431 221 Q N 5.694 125.227 119.800 -0.445 0.000 2.235 221 Q HA 0.422 4.762 4.340 -0.000 0.000 0.250 221 Q C -1.178 174.349 176.000 -0.788 0.000 0.909 221 Q CA -0.881 54.681 55.803 -0.403 0.000 0.910 221 Q CB 2.065 30.700 28.738 -0.173 0.000 1.223 221 Q HN 0.497 nan 8.270 nan 0.000 0.432 222 K N 3.361 123.530 120.400 -0.385 0.000 2.613 222 K HA 0.363 4.683 4.320 -0.000 0.000 0.248 222 K C -1.361 175.325 176.600 0.144 0.000 0.959 222 K CA -0.347 55.812 56.287 -0.214 0.000 0.855 222 K CB 0.864 33.322 32.500 -0.070 0.000 1.143 222 K HN 0.612 nan 8.250 nan 0.000 0.437 223 I N 6.055 126.695 120.570 0.118 0.000 2.287 223 I HA 0.206 4.376 4.170 -0.000 0.000 0.290 223 I C 0.000 176.316 176.117 0.331 0.000 1.069 223 I CA -0.714 60.706 61.300 0.200 0.000 1.237 223 I CB 0.284 38.325 38.000 0.068 0.000 1.418 223 I HN 0.491 nan 8.210 nan 0.000 0.481 224 F N 5.683 125.681 119.950 0.081 0.000 2.629 224 F HA -0.002 4.526 4.527 -0.000 0.000 0.377 224 F C 1.143 176.988 175.800 0.076 0.000 1.101 224 F CA -0.168 57.892 58.000 0.099 0.000 1.301 224 F CB 0.383 39.477 39.000 0.156 0.000 1.062 224 F HN 0.410 nan 8.300 nan 0.000 0.583 225 K N 4.418 124.942 120.400 0.207 0.000 2.090 225 K HA 0.180 4.500 4.320 -0.000 0.000 0.250 225 K C -1.794 174.906 176.600 0.167 0.000 1.004 225 K CA -1.537 54.834 56.287 0.140 0.000 0.919 225 K CB 0.523 33.068 32.500 0.076 0.000 1.045 225 K HN 0.191 nan 8.250 nan 0.000 0.471 226 P HA -0.285 nan 4.420 nan 0.000 0.217 226 P C 1.312 178.735 177.300 0.205 0.000 1.162 226 P CA 1.482 64.738 63.100 0.260 0.000 0.901 226 P CB 0.230 32.089 31.700 0.264 0.000 0.793 227 Q N 0.228 120.074 119.800 0.077 0.000 2.096 227 Q HA -0.216 4.124 4.340 -0.000 0.000 0.204 227 Q C 1.983 177.966 176.000 -0.029 0.000 0.982 227 Q CA 1.888 57.667 55.803 -0.040 0.000 0.850 227 Q CB -0.883 27.833 28.738 -0.036 0.000 0.901 227 Q HN 0.339 nan 8.270 nan 0.000 0.422 228 E N -0.388 119.825 120.200 0.021 0.000 2.118 228 E HA -0.174 4.176 4.350 -0.000 0.000 0.195 228 E C 2.009 178.673 176.600 0.105 0.000 0.992 228 E CA 1.344 57.752 56.400 0.013 0.000 0.804 228 E CB -0.210 29.461 29.700 -0.049 0.000 0.741 228 E HN 0.465 nan 8.360 nan 0.000 0.458 229 I N 1.086 121.757 120.570 0.167 0.000 2.353 229 I HA -0.221 3.949 4.170 -0.000 0.000 0.248 229 I C 2.617 178.752 176.117 0.031 0.000 1.119 229 I CA 0.897 62.268 61.300 0.118 0.000 1.417 229 I CB -0.205 37.896 38.000 0.169 0.000 1.078 229 I HN 0.017 nan 8.210 nan 0.000 0.421 230 K N 1.106 121.497 120.400 -0.015 0.000 2.057 230 K HA -0.219 4.101 4.320 -0.000 0.000 0.207 230 K C 1.636 178.160 176.600 -0.127 0.000 1.049 230 K CA 1.866 58.042 56.287 -0.184 0.000 0.931 230 K CB 0.000 32.160 32.500 -0.568 0.000 0.714 230 K HN 0.207 nan 8.250 nan 0.000 0.440 231 D N 0.948 121.289 120.400 -0.098 0.000 2.077 231 D HA -0.211 4.429 4.640 -0.000 0.000 0.193 231 D C 1.879 178.145 176.300 -0.056 0.000 0.989 231 D CA 1.279 55.234 54.000 -0.074 0.000 0.831 231 D CB -0.366 40.398 40.800 -0.061 0.000 0.979 231 D HN 0.291 nan 8.370 nan 0.000 0.449 232 I N 0.335 120.879 120.570 -0.042 0.000 2.530 232 I HA -0.246 3.924 4.170 -0.000 0.000 0.257 232 I C 1.914 177.980 176.117 -0.084 0.000 1.179 232 I CA 0.630 61.899 61.300 -0.052 0.000 1.440 232 I CB 0.159 38.133 38.000 -0.043 0.000 1.087 232 I HN -0.066 nan 8.210 nan 0.000 0.440 233 L N -0.331 120.843 121.223 -0.083 0.000 2.156 233 L HA -0.082 4.258 4.340 -0.000 0.000 0.208 233 L C 2.212 179.056 176.870 -0.044 0.000 1.095 233 L CA 1.409 56.209 54.840 -0.067 0.000 0.770 233 L CB -0.358 41.681 42.059 -0.033 0.000 0.914 233 L HN 0.061 nan 8.230 nan 0.000 0.439 234 V N -0.554 119.332 119.914 -0.046 0.000 2.283 234 V HA -0.207 3.913 4.120 -0.000 0.000 0.243 234 V C 2.572 178.649 176.094 -0.029 0.000 1.039 234 V CA 1.295 63.572 62.300 -0.037 0.000 1.016 234 V CB -0.585 31.211 31.823 -0.045 0.000 0.650 234 V HN 0.349 nan 8.190 nan 0.000 0.449 235 K N 1.064 121.446 120.400 -0.031 0.000 2.020 235 K HA -0.179 4.141 4.320 -0.000 0.000 0.212 235 K C 2.055 178.645 176.600 -0.017 0.000 1.050 235 K CA 2.104 58.378 56.287 -0.022 0.000 0.929 235 K CB -1.768 30.721 32.500 -0.019 0.000 0.714 235 K HN 0.685 nan 8.250 nan 0.000 0.443 236 T N -1.267 113.274 114.554 -0.022 0.000 3.228 236 T HA 0.129 4.479 4.350 -0.000 0.000 0.261 236 T C 1.130 175.823 174.700 -0.012 0.000 1.171 236 T CA 0.657 62.748 62.100 -0.015 0.000 1.056 236 T CB -0.832 68.022 68.868 -0.024 0.000 0.938 236 T HN 0.445 nan 8.240 nan 0.000 0.539 237 G N 1.288 110.080 108.800 -0.013 0.000 2.246 237 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.273 237 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.273 237 G C 0.499 175.394 174.900 -0.007 0.000 1.055 237 G CA 0.244 45.339 45.100 -0.009 0.000 0.851 237 G HN 0.580 nan 8.290 nan 0.000 0.500 238 I N -0.165 120.399 120.570 -0.010 0.000 4.181 238 I HA 0.074 4.244 4.170 -0.000 0.000 0.331 238 I C 1.534 177.650 176.117 -0.002 0.000 1.312 238 I CA 1.217 62.514 61.300 -0.004 0.000 1.146 238 I CB -1.223 36.774 38.000 -0.006 0.000 1.074 238 I HN 0.332 nan 8.210 nan 0.000 0.402 239 T N 0.000 114.549 114.554 -0.009 0.000 3.816 239 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 239 T CA 0.000 62.094 62.100 -0.010 0.000 1.349 239 T CB 0.000 68.864 68.868 -0.007 0.000 0.612 239 T HN 0.000 nan 8.240 nan 0.000 0.658