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 2trs_1_A DATA FIRST_RESID 1 DATA SEQUENCE MERYENLFAQ LNDRREGAFV PFVTLGDPGI EQSLKIIDTL IDAGADALEL DATA SEQUENCE GVPFSDPLAD GPTIQNANLR AFAAGVTPAQ CFEMLALIRE KHPTIPIGLL DATA SEQUENCE MYANLVFNNG IDAFYARCEQ VGVDSVLVAD VPVEESAPFR QAALRHNIAP DATA SEQUENCE IFICPPNADD DLLRQVASYG RGYTYLLSRS GVTGAENXXX XXXHHLIEKL DATA SEQUENCE KEYHAAPALQ GFGISSPEQV SAAVRAGAAG AISGSAIVKI IEKNLASPKQ DATA SEQUENCE MLAELRSFVS AMKAASRA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.421 176.300 0.201 0.000 1.140 1 M CA 0.000 55.412 55.300 0.186 0.000 0.988 1 M CB 0.000 32.675 32.600 0.126 0.000 1.302 2 E N 1.089 121.363 120.200 0.124 0.000 2.097 2 E HA -0.100 4.249 4.350 -0.001 0.000 0.196 2 E C 1.789 178.429 176.600 0.067 0.000 1.000 2 E CA 2.052 58.513 56.400 0.101 0.000 0.804 2 E CB -0.078 29.658 29.700 0.061 0.000 0.740 2 E HN 0.280 nan 8.360 nan 0.000 0.454 3 R N -1.135 119.352 120.500 -0.022 0.000 2.154 3 R HA -0.232 4.108 4.340 -0.001 0.000 0.248 3 R C 1.985 178.179 176.300 -0.178 0.000 1.155 3 R CA 1.702 57.723 56.100 -0.133 0.000 0.979 3 R CB -0.357 29.802 30.300 -0.234 0.000 0.869 3 R HN 0.321 nan 8.270 nan 0.000 0.452 4 Y N 0.422 120.744 120.300 0.037 0.000 2.163 4 Y HA -0.172 4.378 4.550 -0.001 0.000 0.288 4 Y C 2.250 178.202 175.900 0.086 0.000 1.136 4 Y CA 1.300 59.413 58.100 0.022 0.000 1.147 4 Y CB -0.287 38.318 38.460 0.241 0.000 0.987 4 Y HN 0.107 nan 8.280 nan 0.000 0.509 5 E N -0.026 120.358 120.200 0.307 0.000 2.070 5 E HA -0.293 4.056 4.350 -0.001 0.000 0.197 5 E C 2.107 178.808 176.600 0.167 0.000 1.004 5 E CA 1.331 57.887 56.400 0.259 0.000 0.805 5 E CB -0.396 29.414 29.700 0.183 0.000 0.744 5 E HN 0.493 nan 8.360 nan 0.000 0.451 6 N N 0.893 119.641 118.700 0.080 0.000 2.084 6 N HA -0.183 4.557 4.740 -0.001 0.000 0.190 6 N C 2.131 177.641 175.510 0.001 0.000 1.030 6 N CA 0.825 53.895 53.050 0.034 0.000 0.849 6 N CB -0.043 38.442 38.487 -0.003 0.000 1.012 6 N HN 0.058 nan 8.380 nan 0.000 0.423 7 L N 0.638 121.808 121.223 -0.087 0.000 2.012 7 L HA -0.084 4.255 4.340 -0.001 0.000 0.210 7 L C 2.017 178.811 176.870 -0.126 0.000 1.073 7 L CA 1.650 56.378 54.840 -0.186 0.000 0.748 7 L CB -0.933 40.887 42.059 -0.400 0.000 0.891 7 L HN 0.151 nan 8.230 nan 0.000 0.431 8 F N -0.804 119.202 119.950 0.094 0.000 2.186 8 F HA -0.129 4.397 4.527 -0.001 0.000 0.299 8 F C 2.462 178.299 175.800 0.062 0.000 1.090 8 F CA 0.769 58.819 58.000 0.084 0.000 1.307 8 F CB -0.678 38.387 39.000 0.108 0.000 1.019 8 F HN 0.191 nan 8.300 nan 0.000 0.489 9 A N -0.244 122.711 122.820 0.226 0.000 1.902 9 A HA -0.221 4.098 4.320 -0.001 0.000 0.217 9 A C 2.097 179.736 177.584 0.092 0.000 1.181 9 A CA 1.606 53.726 52.037 0.139 0.000 0.623 9 A CB -0.634 18.432 19.000 0.110 0.000 0.818 9 A HN 0.431 nan 8.150 nan 0.000 0.443 10 Q N -0.883 118.956 119.800 0.066 0.000 2.269 10 Q HA 0.119 4.459 4.340 -0.001 0.000 0.201 10 Q C 2.022 178.049 176.000 0.045 0.000 0.946 10 Q CA 0.577 56.405 55.803 0.041 0.000 0.877 10 Q CB -0.119 28.629 28.738 0.017 0.000 0.963 10 Q HN 0.657 nan 8.270 nan 0.000 0.472 11 L N 1.378 122.637 121.223 0.059 0.000 2.083 11 L HA -0.210 4.129 4.340 -0.001 0.000 0.209 11 L C 2.455 179.373 176.870 0.080 0.000 1.083 11 L CA 0.797 55.679 54.840 0.069 0.000 0.752 11 L CB -0.542 41.578 42.059 0.103 0.000 0.899 11 L HN 0.359 nan 8.230 nan 0.000 0.433 12 N N 0.531 119.291 118.700 0.100 0.000 2.018 12 N HA -0.265 4.475 4.740 -0.001 0.000 0.196 12 N C 1.383 176.926 175.510 0.055 0.000 1.043 12 N CA 2.315 55.415 53.050 0.083 0.000 0.856 12 N CB -0.178 38.363 38.487 0.091 0.000 1.042 12 N HN 0.293 nan 8.380 nan 0.000 0.423 13 D N 0.418 120.847 120.400 0.048 0.000 2.123 13 D HA -0.128 4.512 4.640 -0.001 0.000 0.196 13 D C 1.901 178.218 176.300 0.029 0.000 0.992 13 D CA 0.806 54.827 54.000 0.034 0.000 0.833 13 D CB -0.306 40.512 40.800 0.030 0.000 0.954 13 D HN 0.393 nan 8.370 nan 0.000 0.455 14 R N 0.162 120.680 120.500 0.030 0.000 2.328 14 R HA 0.022 4.361 4.340 -0.001 0.000 0.207 14 R C 0.239 176.552 176.300 0.023 0.000 1.056 14 R CA -0.032 56.081 56.100 0.023 0.000 1.016 14 R CB 0.049 30.361 30.300 0.021 0.000 0.872 14 R HN -0.091 nan 8.270 nan 0.000 0.471 15 R N 1.000 121.518 120.500 0.029 0.000 3.322 15 R HA -0.184 4.155 4.340 -0.001 0.000 0.253 15 R C -0.940 175.374 176.300 0.024 0.000 0.987 15 R CA 0.654 56.770 56.100 0.027 0.000 0.666 15 R CB -1.328 28.983 30.300 0.019 0.000 1.072 15 R HN 0.246 nan 8.270 nan 0.000 0.447 16 E N -1.629 118.592 120.200 0.035 0.000 2.299 16 E HA 0.780 5.129 4.350 -0.001 0.000 0.260 16 E C 0.328 176.961 176.600 0.055 0.000 0.944 16 E CA -0.121 56.299 56.400 0.034 0.000 0.815 16 E CB 1.446 31.164 29.700 0.031 0.000 1.252 16 E HN 0.291 nan 8.360 nan 0.000 0.418 17 G N -0.521 108.313 108.800 0.057 0.000 2.473 17 G HA2 0.632 4.592 3.960 -0.001 0.000 0.321 17 G HA3 0.632 4.592 3.960 -0.001 0.000 0.321 17 G C -1.166 173.800 174.900 0.110 0.000 1.200 17 G CA -0.423 44.729 45.100 0.087 0.000 0.963 17 G HN 0.539 nan 8.290 nan 0.000 0.483 18 A N 0.034 122.944 122.820 0.149 0.000 2.354 18 A HA 0.645 4.964 4.320 -0.001 0.000 0.269 18 A C -1.266 176.428 177.584 0.183 0.000 1.109 18 A CA -0.375 51.738 52.037 0.127 0.000 0.800 18 A CB 0.574 19.640 19.000 0.110 0.000 1.045 18 A HN 0.882 nan 8.150 nan 0.000 0.489 19 F N 3.439 123.382 119.950 -0.012 0.000 2.434 19 F HA 0.500 5.026 4.527 -0.001 0.000 0.355 19 F C -0.827 174.971 175.800 -0.003 0.000 1.115 19 F CA -1.077 56.919 58.000 -0.007 0.000 1.010 19 F CB 1.507 40.489 39.000 -0.031 0.000 1.234 19 F HN 0.243 nan 8.300 nan 0.000 0.439 20 V N 8.636 128.241 119.914 -0.515 0.000 2.318 20 V HA 0.358 4.477 4.120 -0.001 0.000 0.271 20 V C -2.116 173.593 176.094 -0.642 0.000 1.030 20 V CA -1.776 60.260 62.300 -0.440 0.000 0.844 20 V CB 0.826 32.530 31.823 -0.198 0.000 1.015 20 V HN 0.578 nan 8.190 nan 0.000 0.460 21 P HA 0.253 nan 4.420 nan 0.000 0.274 21 P C -0.941 176.321 177.300 -0.062 0.000 1.237 21 P CA -0.243 62.660 63.100 -0.329 0.000 0.793 21 P CB 0.544 32.115 31.700 -0.215 0.000 0.977 22 F N 2.575 122.489 119.950 -0.060 0.000 2.482 22 F HA 0.651 5.178 4.527 -0.001 0.000 0.331 22 F C -1.396 174.401 175.800 -0.006 0.000 1.115 22 F CA -0.640 57.355 58.000 -0.008 0.000 0.955 22 F CB 1.185 40.211 39.000 0.044 0.000 1.136 22 F HN 0.025 nan 8.300 nan 0.000 0.452 23 V N 3.881 123.183 119.914 -1.019 0.000 2.971 23 V HA 0.369 4.488 4.120 -0.001 0.000 0.309 23 V C -0.632 175.008 176.094 -0.758 0.000 1.130 23 V CA -0.772 61.132 62.300 -0.661 0.000 0.964 23 V CB 2.624 34.269 31.823 -0.296 0.000 1.029 23 V HN 0.839 nan 8.190 nan 0.000 0.427 24 T N 4.939 119.242 114.554 -0.418 0.000 2.832 24 T HA 0.483 4.832 4.350 -0.001 0.000 0.296 24 T C -0.031 174.548 174.700 -0.203 0.000 0.968 24 T CA -0.123 61.827 62.100 -0.250 0.000 1.107 24 T CB 0.467 69.289 68.868 -0.078 0.000 0.916 24 T HN 0.367 nan 8.240 nan 0.000 0.517 25 L N 3.140 124.250 121.223 -0.188 0.000 2.462 25 L HA 0.371 4.710 4.340 -0.001 0.000 0.272 25 L C 1.538 178.327 176.870 -0.134 0.000 1.166 25 L CA 0.685 55.432 54.840 -0.154 0.000 0.880 25 L CB 0.252 42.219 42.059 -0.154 0.000 1.142 25 L HN 1.068 nan 8.230 nan 0.000 0.473 26 G N 2.258 110.996 108.800 -0.105 0.000 2.254 26 G HA2 -0.272 3.687 3.960 -0.001 0.000 0.225 26 G HA3 -0.272 3.687 3.960 -0.001 0.000 0.225 26 G C 0.044 174.901 174.900 -0.072 0.000 1.003 26 G CA 0.080 45.127 45.100 -0.088 0.000 0.622 26 G HN 0.711 nan 8.290 nan 0.000 0.507 27 D N 1.678 122.033 120.400 -0.075 0.000 2.325 27 D HA 0.513 5.152 4.640 -0.001 0.000 0.251 27 D C -0.469 175.810 176.300 -0.035 0.000 1.196 27 D CA -1.607 52.364 54.000 -0.048 0.000 0.866 27 D CB 1.391 42.161 40.800 -0.048 0.000 1.101 27 D HN 0.174 nan 8.370 nan 0.000 0.476 28 P HA 0.239 nan 4.420 nan 0.000 0.261 28 P C 0.143 177.438 177.300 -0.009 0.000 1.268 28 P CA -0.099 62.995 63.100 -0.010 0.000 0.833 28 P CB 0.748 32.447 31.700 -0.001 0.000 1.231 29 G N -0.755 108.036 108.800 -0.015 0.000 2.646 29 G HA2 0.356 4.316 3.960 -0.001 0.000 0.291 29 G HA3 0.356 4.316 3.960 -0.001 0.000 0.291 29 G C 0.310 175.200 174.900 -0.018 0.000 1.445 29 G CA -0.614 44.479 45.100 -0.011 0.000 0.814 29 G HN -0.145 nan 8.290 nan 0.000 0.495 30 I N 0.059 120.621 120.570 -0.014 0.000 2.099 30 I HA -0.168 4.001 4.170 -0.001 0.000 0.239 30 I C 2.664 178.773 176.117 -0.013 0.000 1.066 30 I CA 1.515 62.806 61.300 -0.016 0.000 1.324 30 I CB -0.044 37.951 38.000 -0.008 0.000 1.037 30 I HN 0.547 nan 8.210 nan 0.000 0.401 31 E N 0.654 120.850 120.200 -0.007 0.000 2.118 31 E HA -0.235 4.115 4.350 -0.001 0.000 0.195 31 E C 2.122 178.719 176.600 -0.005 0.000 0.992 31 E CA 1.179 57.577 56.400 -0.003 0.000 0.804 31 E CB -0.264 29.436 29.700 0.000 0.000 0.741 31 E HN 0.558 nan 8.360 nan 0.000 0.458 32 Q N -0.271 119.525 119.800 -0.007 0.000 2.331 32 Q HA 0.146 4.485 4.340 -0.001 0.000 0.203 32 Q C 2.042 178.033 176.000 -0.015 0.000 0.944 32 Q CA 0.873 56.671 55.803 -0.007 0.000 0.892 32 Q CB -0.324 28.411 28.738 -0.005 0.000 0.983 32 Q HN 0.136 nan 8.270 nan 0.000 0.482 33 S N 0.959 116.645 115.700 -0.024 0.000 2.371 33 S HA 0.038 4.508 4.470 -0.001 0.000 0.224 33 S C 1.989 176.568 174.600 -0.035 0.000 1.029 33 S CA 0.411 58.588 58.200 -0.039 0.000 0.978 33 S CB -0.153 63.014 63.200 -0.055 0.000 0.833 33 S HN 0.341 nan 8.310 nan 0.000 0.466 34 L N 1.017 122.226 121.223 -0.023 0.000 2.079 34 L HA -0.130 4.209 4.340 -0.001 0.000 0.210 34 L C 2.474 179.344 176.870 -0.000 0.000 1.081 34 L CA 1.386 56.220 54.840 -0.010 0.000 0.752 34 L CB -0.459 41.600 42.059 0.000 0.000 0.896 34 L HN 0.259 nan 8.230 nan 0.000 0.433 35 K N 0.001 120.401 120.400 0.000 0.000 2.211 35 K HA -0.076 4.243 4.320 -0.001 0.000 0.203 35 K C 2.028 178.627 176.600 -0.000 0.000 1.050 35 K CA 1.007 57.298 56.287 0.007 0.000 0.945 35 K CB -0.080 32.424 32.500 0.007 0.000 0.732 35 K HN 0.283 nan 8.250 nan 0.000 0.451 36 I N 1.061 121.623 120.570 -0.012 0.000 2.252 36 I HA -0.243 3.926 4.170 -0.001 0.000 0.245 36 I C 1.972 178.069 176.117 -0.033 0.000 1.102 36 I CA 0.846 62.136 61.300 -0.017 0.000 1.385 36 I CB -0.137 37.847 38.000 -0.026 0.000 1.064 36 I HN 0.086 nan 8.210 nan 0.000 0.414 37 I N 0.464 121.003 120.570 -0.051 0.000 2.394 37 I HA -0.222 3.947 4.170 -0.001 0.000 0.251 37 I C 1.945 178.001 176.117 -0.100 0.000 1.136 37 I CA 1.460 62.708 61.300 -0.086 0.000 1.425 37 I CB -1.267 36.675 38.000 -0.097 0.000 1.079 37 I HN 0.249 nan 8.210 nan 0.000 0.425 38 D N 0.830 121.207 120.400 -0.037 0.000 2.103 38 D HA -0.107 4.533 4.640 -0.001 0.000 0.199 38 D C 2.176 178.467 176.300 -0.015 0.000 0.978 38 D CA 1.411 55.408 54.000 -0.005 0.000 0.829 38 D CB -0.357 40.504 40.800 0.102 0.000 0.981 38 D HN 0.200 nan 8.370 nan 0.000 0.464 39 T N 1.272 115.825 114.554 -0.001 0.000 2.778 39 T HA -0.141 4.209 4.350 -0.001 0.000 0.269 39 T C 1.862 176.564 174.700 0.003 0.000 1.050 39 T CA 0.554 62.658 62.100 0.007 0.000 1.137 39 T CB -0.166 68.711 68.868 0.014 0.000 0.860 39 T HN 0.000 nan 8.240 nan 0.000 0.468 40 L N 0.318 121.531 121.223 -0.016 0.000 2.027 40 L HA 0.094 4.433 4.340 -0.001 0.000 0.206 40 L C 2.266 179.118 176.870 -0.030 0.000 1.074 40 L CA 1.348 56.183 54.840 -0.010 0.000 0.745 40 L CB -0.701 41.334 42.059 -0.041 0.000 0.898 40 L HN 0.294 nan 8.230 nan 0.000 0.433 41 I N -0.416 120.099 120.570 -0.092 0.000 2.142 41 I HA -0.286 3.883 4.170 -0.001 0.000 0.240 41 I C 1.683 177.772 176.117 -0.047 0.000 1.078 41 I CA 1.292 62.519 61.300 -0.122 0.000 1.343 41 I CB -0.364 37.455 38.000 -0.303 0.000 1.046 41 I HN 0.260 nan 8.210 nan 0.000 0.405 42 D N 0.948 121.335 120.400 -0.021 0.000 2.350 42 D HA -0.071 4.568 4.640 -0.001 0.000 0.216 42 D C 1.688 177.994 176.300 0.010 0.000 0.968 42 D CA 0.938 54.945 54.000 0.011 0.000 0.894 42 D CB -0.021 40.795 40.800 0.028 0.000 0.909 42 D HN 0.360 nan 8.370 nan 0.000 0.520 43 A N -0.594 122.232 122.820 0.011 0.000 2.348 43 A HA 0.537 4.856 4.320 -0.001 0.000 0.224 43 A C 1.634 179.231 177.584 0.023 0.000 1.227 43 A CA 0.662 52.710 52.037 0.018 0.000 0.885 43 A CB 0.428 19.448 19.000 0.033 0.000 0.933 43 A HN 0.212 nan 8.150 nan 0.000 0.506 44 G N -1.944 106.872 108.800 0.026 0.000 2.198 44 G HA2 0.235 4.195 3.960 -0.001 0.000 0.156 44 G HA3 0.235 4.195 3.960 -0.001 0.000 0.156 44 G C 0.277 175.223 174.900 0.078 0.000 1.012 44 G CA -0.078 45.046 45.100 0.040 0.000 0.692 44 G HN 1.345 nan 8.290 nan 0.000 0.492 45 A N 0.692 123.540 122.820 0.046 0.000 2.444 45 A HA 0.522 4.841 4.320 -0.001 0.000 0.273 45 A C 1.191 178.743 177.584 -0.052 0.000 1.136 45 A CA 0.729 52.762 52.037 -0.007 0.000 0.799 45 A CB 0.207 19.157 19.000 -0.084 0.000 1.081 45 A HN 0.234 nan 8.150 nan 0.000 0.509 46 D N 1.406 121.777 120.400 -0.049 0.000 2.183 46 D HA 0.146 4.785 4.640 -0.001 0.000 0.203 46 D C 0.829 177.050 176.300 -0.132 0.000 0.969 46 D CA 1.914 55.867 54.000 -0.078 0.000 0.842 46 D CB 0.283 41.048 40.800 -0.060 0.000 0.957 46 D HN 0.726 nan 8.370 nan 0.000 0.484 47 A N -0.287 122.448 122.820 -0.143 0.000 2.599 47 A HA 0.637 4.957 4.320 -0.001 0.000 0.290 47 A C -1.596 175.914 177.584 -0.124 0.000 1.101 47 A CA -0.621 51.334 52.037 -0.137 0.000 0.674 47 A CB 1.054 19.995 19.000 -0.098 0.000 1.277 47 A HN 0.033 nan 8.150 nan 0.000 0.419 48 L N 0.317 121.490 121.223 -0.082 0.000 2.342 48 L HA 0.720 5.059 4.340 -0.001 0.000 0.271 48 L C -0.512 176.369 176.870 0.018 0.000 1.008 48 L CA -0.691 54.105 54.840 -0.074 0.000 0.818 48 L CB 2.080 44.081 42.059 -0.097 0.000 1.296 48 L HN 0.805 nan 8.230 nan 0.000 0.427 49 E N 2.664 122.882 120.200 0.031 0.000 2.155 49 E HA 0.580 4.930 4.350 -0.001 0.000 0.264 49 E C -1.586 175.003 176.600 -0.018 0.000 0.886 49 E CA -0.216 56.280 56.400 0.160 0.000 0.752 49 E CB 1.242 31.162 29.700 0.366 0.000 1.133 49 E HN 0.371 nan 8.360 nan 0.000 0.414 50 L N 3.010 124.209 121.223 -0.040 0.000 2.346 50 L HA 0.763 5.103 4.340 -0.001 0.000 0.276 50 L C 0.488 177.284 176.870 -0.123 0.000 1.006 50 L CA -1.200 53.506 54.840 -0.224 0.000 0.817 50 L CB 2.245 44.212 42.059 -0.155 0.000 1.272 50 L HN 0.622 nan 8.230 nan 0.000 0.421 51 G N 1.779 110.443 108.800 -0.227 0.000 2.388 51 G HA2 0.564 4.524 3.960 -0.001 0.000 0.330 51 G HA3 0.564 4.524 3.960 -0.001 0.000 0.330 51 G C -0.866 174.015 174.900 -0.032 0.000 1.142 51 G CA -0.377 44.761 45.100 0.064 0.000 0.908 51 G HN 0.271 nan 8.290 nan 0.000 0.473 52 V N 3.346 123.253 119.914 -0.010 0.000 2.509 52 V HA 0.260 4.379 4.120 -0.001 0.000 0.284 52 V C -1.838 174.255 176.094 -0.003 0.000 1.047 52 V CA -1.390 60.876 62.300 -0.057 0.000 0.952 52 V CB 1.934 33.713 31.823 -0.072 0.000 0.988 52 V HN 0.580 nan 8.190 nan 0.000 0.469 53 P HA 0.065 nan 4.420 nan 0.000 0.260 53 P C -1.004 176.352 177.300 0.094 0.000 1.207 53 P CA 0.277 63.221 63.100 -0.260 0.000 0.780 53 P CB -0.056 31.116 31.700 -0.879 0.000 0.789 54 F N 2.960 122.999 119.950 0.149 0.000 2.450 54 F HA 0.274 4.800 4.527 -0.001 0.000 0.332 54 F C 1.537 177.559 175.800 0.371 0.000 1.093 54 F CA -0.857 57.299 58.000 0.260 0.000 1.003 54 F CB 1.364 40.444 39.000 0.132 0.000 1.151 54 F HN 0.275 nan 8.300 nan 0.000 0.474 55 S N 1.420 116.992 115.700 -0.213 0.000 2.382 55 S HA -0.132 4.338 4.470 -0.001 0.000 0.228 55 S C 0.241 174.469 174.600 -0.619 0.000 1.027 55 S CA 1.411 59.333 58.200 -0.464 0.000 0.991 55 S CB -0.455 62.405 63.200 -0.567 0.000 0.823 55 S HN 0.680 nan 8.310 nan 0.000 0.469 56 D N 2.419 122.103 120.400 -1.194 0.000 2.863 56 D HA 0.346 4.986 4.640 -0.001 0.000 0.323 56 D C -2.909 173.136 176.300 -0.425 0.000 1.286 56 D CA -1.520 52.077 54.000 -0.671 0.000 0.921 56 D CB 0.881 41.327 40.800 -0.591 0.000 1.024 56 D HN 0.237 nan 8.370 nan 0.000 0.505 57 P HA -0.033 nan 4.420 nan 0.000 0.248 57 P C 0.603 177.825 177.300 -0.130 0.000 1.550 57 P CA -0.094 62.854 63.100 -0.253 0.000 1.252 57 P CB 0.139 31.868 31.700 0.048 0.000 1.869 58 L N 1.666 122.793 121.223 -0.160 0.000 2.137 58 L HA -0.238 4.101 4.340 -0.001 0.000 0.213 58 L C 2.094 179.052 176.870 0.146 0.000 1.085 58 L CA 2.369 57.231 54.840 0.036 0.000 0.760 58 L CB -1.184 40.929 42.059 0.089 0.000 0.893 58 L HN 0.245 nan 8.230 nan 0.000 0.434 59 A N -2.742 120.256 122.820 0.297 0.000 2.423 59 A HA 0.146 4.465 4.320 -0.001 0.000 0.246 59 A C 0.181 177.877 177.584 0.187 0.000 1.278 59 A CA -0.162 52.038 52.037 0.273 0.000 0.903 59 A CB -0.148 19.031 19.000 0.300 0.000 0.997 59 A HN 0.189 nan 8.150 nan 0.000 0.510 60 D N 0.270 120.750 120.400 0.134 0.000 2.408 60 D HA 0.434 5.073 4.640 -0.001 0.000 0.243 60 D C 0.441 176.731 176.300 -0.016 0.000 1.075 60 D CA 0.082 54.095 54.000 0.022 0.000 0.832 60 D CB 1.913 42.772 40.800 0.098 0.000 1.162 60 D HN 0.235 nan 8.370 nan 0.000 0.515 61 G N 2.213 110.960 108.800 -0.090 0.000 2.516 61 G HA2 0.185 4.144 3.960 -0.001 0.000 0.276 61 G HA3 0.185 4.144 3.960 -0.001 0.000 0.276 61 G C -1.644 173.230 174.900 -0.044 0.000 1.390 61 G CA -0.603 44.456 45.100 -0.067 0.000 1.050 61 G HN 0.207 nan 8.290 nan 0.000 0.519 62 P HA -0.016 nan 4.420 nan 0.000 0.216 62 P C 2.007 179.305 177.300 -0.003 0.000 1.153 62 P CA 1.853 64.944 63.100 -0.015 0.000 0.844 62 P CB -0.028 31.662 31.700 -0.017 0.000 0.787 63 T N -0.320 114.228 114.554 -0.010 0.000 2.746 63 T HA -0.101 4.248 4.350 -0.001 0.000 0.267 63 T C 1.805 176.527 174.700 0.037 0.000 1.039 63 T CA 1.152 63.257 62.100 0.008 0.000 1.142 63 T CB -0.926 67.942 68.868 0.000 0.000 0.866 63 T HN 0.090 nan 8.240 nan 0.000 0.444 64 I N 0.952 121.547 120.570 0.042 0.000 2.406 64 I HA -0.125 4.044 4.170 -0.001 0.000 0.249 64 I C 2.798 178.971 176.117 0.093 0.000 1.122 64 I CA 1.034 62.391 61.300 0.095 0.000 1.431 64 I CB -0.420 37.632 38.000 0.087 0.000 1.087 64 I HN 0.272 nan 8.210 nan 0.000 0.424 65 Q N 0.848 120.685 119.800 0.062 0.000 2.124 65 Q HA -0.206 4.133 4.340 -0.001 0.000 0.202 65 Q C 1.812 177.855 176.000 0.071 0.000 0.977 65 Q CA 1.813 57.656 55.803 0.065 0.000 0.850 65 Q CB -0.271 28.485 28.738 0.031 0.000 0.901 65 Q HN 0.619 nan 8.270 nan 0.000 0.429 66 N N 0.539 119.270 118.700 0.051 0.000 2.216 66 N HA -0.095 4.644 4.740 -0.001 0.000 0.183 66 N C 1.781 177.327 175.510 0.059 0.000 1.017 66 N CA 0.790 53.869 53.050 0.049 0.000 0.861 66 N CB -0.126 38.379 38.487 0.030 0.000 0.986 66 N HN 0.187 nan 8.380 nan 0.000 0.428 67 A N 1.828 124.683 122.820 0.058 0.000 1.883 67 A HA -0.209 4.110 4.320 -0.001 0.000 0.217 67 A C 1.984 179.591 177.584 0.038 0.000 1.186 67 A CA 1.476 53.541 52.037 0.047 0.000 0.624 67 A CB -0.584 18.456 19.000 0.067 0.000 0.822 67 A HN 0.255 nan 8.150 nan 0.000 0.444 68 N N -0.016 118.726 118.700 0.070 0.000 2.120 68 N HA -0.114 4.625 4.740 -0.001 0.000 0.188 68 N C 1.609 177.227 175.510 0.180 0.000 1.024 68 N CA 1.215 54.295 53.050 0.049 0.000 0.852 68 N CB -0.370 38.227 38.487 0.183 0.000 1.003 68 N HN 0.286 nan 8.380 nan 0.000 0.424 69 L N 1.480 122.846 121.223 0.239 0.000 2.127 69 L HA -0.093 4.247 4.340 -0.001 0.000 0.211 69 L C 2.392 179.373 176.870 0.186 0.000 1.089 69 L CA 1.194 56.192 54.840 0.263 0.000 0.757 69 L CB -0.889 41.248 42.059 0.129 0.000 0.899 69 L HN 0.177 nan 8.230 nan 0.000 0.434 70 R N -0.701 119.857 120.500 0.096 0.000 2.070 70 R HA -0.130 4.210 4.340 -0.001 0.000 0.233 70 R C 2.280 178.600 176.300 0.032 0.000 1.137 70 R CA 1.523 57.655 56.100 0.053 0.000 0.945 70 R CB -0.179 30.137 30.300 0.025 0.000 0.845 70 R HN 0.353 nan 8.270 nan 0.000 0.430 71 A N 0.078 122.876 122.820 -0.037 0.000 1.933 71 A HA -0.148 4.171 4.320 -0.001 0.000 0.218 71 A C 1.858 179.409 177.584 -0.056 0.000 1.175 71 A CA 1.135 53.110 52.037 -0.102 0.000 0.628 71 A CB -0.572 18.285 19.000 -0.238 0.000 0.814 71 A HN 0.254 nan 8.150 nan 0.000 0.444 72 F N 0.238 120.195 119.950 0.012 0.000 2.171 72 F HA -0.098 4.428 4.527 -0.001 0.000 0.300 72 F C 2.751 178.554 175.800 0.005 0.000 1.090 72 F CA 0.710 58.716 58.000 0.009 0.000 1.293 72 F CB -0.725 38.276 39.000 0.001 0.000 1.013 72 F HN 0.265 nan 8.300 nan 0.000 0.486 73 A N -0.282 122.650 122.820 0.185 0.000 1.930 73 A HA 0.039 4.358 4.320 -0.001 0.000 0.217 73 A C 2.357 179.983 177.584 0.071 0.000 1.175 73 A CA 1.402 53.500 52.037 0.101 0.000 0.627 73 A CB -1.189 17.853 19.000 0.070 0.000 0.815 73 A HN 0.262 nan 8.150 nan 0.000 0.443 74 A N -1.725 121.129 122.820 0.056 0.000 2.121 74 A HA 0.339 4.658 4.320 -0.001 0.000 0.218 74 A C 1.916 179.522 177.584 0.036 0.000 1.154 74 A CA 1.520 53.576 52.037 0.031 0.000 0.679 74 A CB -0.905 18.099 19.000 0.007 0.000 0.795 74 A HN 1.916 nan 8.150 nan 0.000 0.458 75 G N -2.061 106.777 108.800 0.062 0.000 2.141 75 G HA2 -0.173 3.787 3.960 -0.001 0.000 0.231 75 G HA3 -0.173 3.787 3.960 -0.001 0.000 0.231 75 G C 0.102 175.035 174.900 0.054 0.000 0.984 75 G CA 0.015 45.157 45.100 0.070 0.000 0.660 75 G HN 0.803 nan 8.290 nan 0.000 0.525 76 V N 2.946 122.870 119.914 0.017 0.000 2.403 76 V HA 0.438 4.557 4.120 -0.001 0.000 0.265 76 V C 1.332 177.422 176.094 -0.006 0.000 1.034 76 V CA 0.632 62.919 62.300 -0.021 0.000 1.036 76 V CB 0.182 31.954 31.823 -0.085 0.000 1.032 76 V HN 0.685 nan 8.190 nan 0.000 0.478 77 T N 4.318 118.897 114.554 0.041 0.000 2.899 77 T HA 0.346 4.695 4.350 -0.001 0.000 0.284 77 T C -1.418 173.320 174.700 0.063 0.000 1.004 77 T CA -1.889 60.259 62.100 0.079 0.000 1.043 77 T CB 1.375 70.303 68.868 0.100 0.000 1.013 77 T HN 0.350 nan 8.240 nan 0.000 0.518 78 P HA -0.325 nan 4.420 nan 0.000 0.225 78 P C 1.601 179.032 177.300 0.217 0.000 1.154 78 P CA 2.432 65.613 63.100 0.136 0.000 0.933 78 P CB -0.439 31.380 31.700 0.197 0.000 0.790 79 A N -0.959 121.987 122.820 0.210 0.000 1.929 79 A HA -0.213 4.106 4.320 -0.001 0.000 0.216 79 A C 2.234 179.915 177.584 0.163 0.000 1.176 79 A CA 1.608 53.779 52.037 0.222 0.000 0.628 79 A CB -1.207 17.874 19.000 0.135 0.000 0.816 79 A HN 0.260 nan 8.150 nan 0.000 0.444 80 Q N -1.095 118.761 119.800 0.094 0.000 2.364 80 Q HA -0.110 4.230 4.340 -0.001 0.000 0.207 80 Q C 2.078 178.096 176.000 0.029 0.000 0.970 80 Q CA 1.122 56.958 55.803 0.056 0.000 0.888 80 Q CB -0.470 28.287 28.738 0.031 0.000 0.951 80 Q HN 0.768 nan 8.270 nan 0.000 0.469 81 C N -0.342 118.956 119.300 -0.002 0.000 2.462 81 C HA -0.103 4.356 4.460 -0.001 0.000 0.278 81 C C 2.182 177.111 174.990 -0.101 0.000 1.253 81 C CA 0.493 59.448 59.018 -0.104 0.000 1.713 81 C CB -0.969 26.638 27.740 -0.221 0.000 2.049 81 C HN 0.508 nan 8.230 nan 0.000 0.477 82 F N 0.931 120.880 119.950 -0.001 0.000 2.192 82 F HA -0.195 4.332 4.527 -0.001 0.000 0.301 82 F C 2.584 178.373 175.800 -0.018 0.000 1.079 82 F CA 1.797 59.787 58.000 -0.016 0.000 1.303 82 F CB -0.362 38.626 39.000 -0.021 0.000 1.024 82 F HN 0.380 nan 8.300 nan 0.000 0.494 83 E N 0.063 120.367 120.200 0.174 0.000 2.072 83 E HA -0.223 4.127 4.350 -0.001 0.000 0.191 83 E C 2.197 178.829 176.600 0.053 0.000 0.985 83 E CA 1.186 57.641 56.400 0.092 0.000 0.801 83 E CB -0.061 29.680 29.700 0.069 0.000 0.750 83 E HN 0.429 nan 8.360 nan 0.000 0.452 84 M N 0.149 119.765 119.600 0.027 0.000 2.156 84 M HA -0.135 4.344 4.480 -0.001 0.000 0.264 84 M C 2.343 178.646 176.300 0.005 0.000 1.067 84 M CA 1.065 56.367 55.300 0.003 0.000 1.131 84 M CB -0.162 32.422 32.600 -0.027 0.000 1.368 84 M HN 0.129 nan 8.290 nan 0.000 0.416 85 L N 0.030 121.252 121.223 -0.001 0.000 2.042 85 L HA -0.213 4.126 4.340 -0.001 0.000 0.210 85 L C 2.788 179.682 176.870 0.040 0.000 1.076 85 L CA 1.351 56.195 54.840 0.005 0.000 0.749 85 L CB -0.801 41.253 42.059 -0.008 0.000 0.893 85 L HN 0.328 nan 8.230 nan 0.000 0.432 86 A N -0.784 122.073 122.820 0.062 0.000 2.015 86 A HA -0.141 4.179 4.320 -0.001 0.000 0.219 86 A C 2.222 179.823 177.584 0.029 0.000 1.163 86 A CA 1.012 53.077 52.037 0.047 0.000 0.646 86 A CB -0.411 18.617 19.000 0.047 0.000 0.806 86 A HN 0.309 nan 8.150 nan 0.000 0.448 87 L N -0.190 121.049 121.223 0.027 0.000 2.109 87 L HA -0.094 4.246 4.340 -0.001 0.000 0.207 87 L C 2.273 179.160 176.870 0.028 0.000 1.086 87 L CA 1.304 56.155 54.840 0.018 0.000 0.760 87 L CB -0.661 41.408 42.059 0.017 0.000 0.910 87 L HN 0.290 nan 8.230 nan 0.000 0.437 88 I N -0.223 120.374 120.570 0.045 0.000 2.163 88 I HA -0.258 3.911 4.170 -0.001 0.000 0.240 88 I C 2.694 178.872 176.117 0.102 0.000 1.081 88 I CA 1.051 62.408 61.300 0.095 0.000 1.353 88 I CB -1.263 36.768 38.000 0.052 0.000 1.054 88 I HN 0.253 nan 8.210 nan 0.000 0.407 89 R N 1.516 122.048 120.500 0.054 0.000 2.091 89 R HA -0.205 4.134 4.340 -0.001 0.000 0.238 89 R C 2.142 178.450 176.300 0.014 0.000 1.136 89 R CA 1.766 57.889 56.100 0.038 0.000 0.959 89 R CB -0.760 29.555 30.300 0.025 0.000 0.856 89 R HN 0.412 nan 8.270 nan 0.000 0.437 90 E N 0.043 120.243 120.200 0.001 0.000 2.267 90 E HA -0.209 4.141 4.350 -0.001 0.000 0.197 90 E C 0.931 177.495 176.600 -0.061 0.000 0.998 90 E CA 1.637 58.024 56.400 -0.022 0.000 0.830 90 E CB 0.086 29.775 29.700 -0.018 0.000 0.751 90 E HN 0.568 nan 8.360 nan 0.000 0.491 91 K N -1.755 118.584 120.400 -0.101 0.000 2.402 91 K HA 0.086 4.405 4.320 -0.001 0.000 0.203 91 K C 0.022 176.358 176.600 -0.440 0.000 1.077 91 K CA -0.074 56.063 56.287 -0.250 0.000 1.051 91 K CB 0.583 32.920 32.500 -0.271 0.000 0.907 91 K HN -0.001 nan 8.250 nan 0.000 0.554 92 H N 2.001 121.056 119.070 -0.025 0.000 2.607 92 H HA 0.182 4.737 4.556 -0.001 0.000 0.248 92 H C -2.278 173.028 175.328 -0.036 0.000 1.355 92 H CA -1.554 54.475 56.048 -0.031 0.000 1.524 92 H CB 1.716 31.456 29.762 -0.037 0.000 1.563 92 H HN 0.088 nan 8.280 nan 0.000 0.509 93 P HA -0.045 nan 4.420 nan 0.000 0.237 93 P C 1.206 178.503 177.300 -0.004 0.000 1.178 93 P CA 0.827 63.930 63.100 0.005 0.000 0.766 93 P CB 0.700 32.393 31.700 -0.011 0.000 0.876 94 T N -1.538 113.014 114.554 -0.003 0.000 2.964 94 T HA 0.186 4.536 4.350 -0.001 0.000 0.250 94 T C 0.705 175.361 174.700 -0.074 0.000 0.982 94 T CA -0.392 61.688 62.100 -0.034 0.000 0.959 94 T CB -0.226 68.629 68.868 -0.022 0.000 1.141 94 T HN -0.063 nan 8.240 nan 0.000 0.494 95 I N 4.055 124.589 120.570 -0.059 0.000 2.683 95 I HA 0.253 4.422 4.170 -0.001 0.000 0.286 95 I C -2.548 173.469 176.117 -0.167 0.000 1.175 95 I CA -2.024 59.208 61.300 -0.112 0.000 1.429 95 I CB 1.065 39.005 38.000 -0.100 0.000 1.371 95 I HN 0.030 nan 8.210 nan 0.000 0.569 96 P HA 0.173 nan 4.420 nan 0.000 0.276 96 P C -1.052 176.118 177.300 -0.216 0.000 1.243 96 P CA -0.042 62.804 63.100 -0.424 0.000 0.768 96 P CB 0.386 31.513 31.700 -0.955 0.000 0.856 97 I N 3.067 123.574 120.570 -0.106 0.000 2.321 97 I HA 0.455 4.625 4.170 -0.001 0.000 0.291 97 I C 0.941 177.142 176.117 0.140 0.000 0.998 97 I CA -0.320 60.986 61.300 0.009 0.000 1.227 97 I CB 0.913 38.914 38.000 0.002 0.000 1.368 97 I HN 0.353 nan 8.210 nan 0.000 0.466 98 G N 6.570 115.507 108.800 0.228 0.000 2.420 98 G HA2 0.704 4.664 3.960 -0.001 0.000 0.331 98 G HA3 0.704 4.664 3.960 -0.001 0.000 0.331 98 G C -0.942 174.068 174.900 0.183 0.000 1.168 98 G CA -0.586 44.698 45.100 0.306 0.000 0.936 98 G HN 0.467 nan 8.290 nan 0.000 0.479 99 L N 1.893 123.204 121.223 0.147 0.000 2.307 99 L HA 0.421 4.761 4.340 -0.001 0.000 0.284 99 L C -0.366 176.557 176.870 0.088 0.000 1.023 99 L CA -0.963 53.933 54.840 0.093 0.000 0.810 99 L CB 1.985 44.092 42.059 0.080 0.000 1.231 99 L HN 0.187 nan 8.230 nan 0.000 0.423 100 L N 5.092 126.373 121.223 0.097 0.000 2.262 100 L HA 0.444 4.783 4.340 -0.001 0.000 0.288 100 L C -0.654 176.167 176.870 -0.082 0.000 1.035 100 L CA -0.107 54.751 54.840 0.029 0.000 0.820 100 L CB 1.164 43.333 42.059 0.183 0.000 1.204 100 L HN 0.628 nan 8.230 nan 0.000 0.424 101 M N 4.392 123.864 119.600 -0.213 0.000 2.724 101 M HA 0.423 4.903 4.480 -0.001 0.000 0.310 101 M C -1.012 174.960 176.300 -0.547 0.000 1.217 101 M CA -0.597 54.529 55.300 -0.290 0.000 0.894 101 M CB 1.774 34.211 32.600 -0.273 0.000 1.719 101 M HN 0.271 nan 8.290 nan 0.000 0.479 102 Y N -0.913 119.164 120.300 -0.371 0.000 2.509 102 Y HA 0.543 5.093 4.550 -0.001 0.000 0.341 102 Y C 1.117 176.702 175.900 -0.525 0.000 1.038 102 Y CA -0.402 57.395 58.100 -0.505 0.000 1.089 102 Y CB 1.699 39.620 38.460 -0.897 0.000 1.241 102 Y HN 0.837 nan 8.280 nan 0.000 0.468 103 A N 1.640 124.326 122.820 -0.224 0.000 1.978 103 A HA -0.241 4.078 4.320 -0.001 0.000 0.220 103 A C 1.847 179.390 177.584 -0.069 0.000 1.170 103 A CA 2.332 54.271 52.037 -0.164 0.000 0.636 103 A CB -0.544 18.373 19.000 -0.137 0.000 0.810 103 A HN 0.881 nan 8.150 nan 0.000 0.448 104 N N -0.728 117.886 118.700 -0.144 0.000 2.207 104 N HA -0.065 4.674 4.740 -0.001 0.000 0.182 104 N C 1.408 176.930 175.510 0.019 0.000 1.020 104 N CA 0.870 53.931 53.050 0.018 0.000 0.858 104 N CB -0.277 38.273 38.487 0.106 0.000 0.991 104 N HN 0.213 nan 8.380 nan 0.000 0.427 105 L N 0.106 121.237 121.223 -0.152 0.000 2.129 105 L HA -0.096 4.243 4.340 -0.001 0.000 0.212 105 L C 2.054 178.777 176.870 -0.245 0.000 1.087 105 L CA 1.033 55.798 54.840 -0.126 0.000 0.757 105 L CB -0.694 41.250 42.059 -0.191 0.000 0.896 105 L HN 0.102 nan 8.230 nan 0.000 0.434 106 V N -1.914 117.762 119.914 -0.396 0.000 2.407 106 V HA -0.234 3.885 4.120 -0.001 0.000 0.245 106 V C 2.159 178.203 176.094 -0.084 0.000 1.041 106 V CA 1.302 63.226 62.300 -0.628 0.000 1.040 106 V CB -0.544 30.977 31.823 -0.503 0.000 0.671 106 V HN 0.341 nan 8.190 nan 0.000 0.455 107 F N 1.482 121.401 119.950 -0.051 0.000 2.259 107 F HA -0.108 4.418 4.527 -0.001 0.000 0.298 107 F C 2.124 177.931 175.800 0.012 0.000 1.088 107 F CA 1.463 59.470 58.000 0.012 0.000 1.358 107 F CB -0.391 38.645 39.000 0.059 0.000 1.040 107 F HN 0.211 nan 8.300 nan 0.000 0.505 108 N N 0.845 119.615 118.700 0.115 0.000 2.055 108 N HA -0.334 4.406 4.740 -0.001 0.000 0.200 108 N C 0.588 176.074 175.510 -0.039 0.000 1.037 108 N CA 2.484 55.578 53.050 0.073 0.000 0.881 108 N CB -0.492 38.050 38.487 0.092 0.000 1.075 108 N HN 0.344 nan 8.380 nan 0.000 0.470 109 N N -0.636 118.040 118.700 -0.040 0.000 2.328 109 N HA 0.366 5.105 4.740 -0.001 0.000 0.247 109 N C -1.163 174.282 175.510 -0.107 0.000 1.165 109 N CA 0.320 53.332 53.050 -0.062 0.000 0.873 109 N CB 1.276 39.754 38.487 -0.015 0.000 1.125 109 N HN 0.455 nan 8.380 nan 0.000 0.513 110 G N 0.257 108.934 108.800 -0.205 0.000 3.069 110 G HA2 -0.160 3.799 3.960 -0.001 0.000 0.686 110 G HA3 -0.160 3.799 3.960 -0.001 0.000 0.686 110 G C 0.477 175.320 174.900 -0.094 0.000 1.161 110 G CA -0.870 44.103 45.100 -0.212 0.000 0.804 110 G HN 0.139 nan 8.290 nan 0.000 0.608 111 I N 0.865 121.364 120.570 -0.119 0.000 2.142 111 I HA -0.152 4.018 4.170 -0.001 0.000 0.240 111 I C 2.416 178.681 176.117 0.248 0.000 1.078 111 I CA 2.143 63.480 61.300 0.062 0.000 1.343 111 I CB -0.178 37.759 38.000 -0.104 0.000 1.046 111 I HN 0.752 nan 8.210 nan 0.000 0.405 112 D N 0.605 121.075 120.400 0.116 0.000 2.144 112 D HA -0.146 4.493 4.640 -0.001 0.000 0.199 112 D C 2.172 178.461 176.300 -0.017 0.000 0.984 112 D CA 1.257 55.328 54.000 0.118 0.000 0.834 112 D CB 0.096 40.949 40.800 0.088 0.000 0.955 112 D HN 0.319 nan 8.370 nan 0.000 0.465 113 A N -0.375 122.429 122.820 -0.026 0.000 1.972 113 A HA -0.122 4.197 4.320 -0.001 0.000 0.219 113 A C 1.998 179.515 177.584 -0.111 0.000 1.169 113 A CA 0.954 52.939 52.037 -0.087 0.000 0.635 113 A CB -0.996 17.966 19.000 -0.063 0.000 0.810 113 A HN 0.465 nan 8.150 nan 0.000 0.446 114 F N -0.734 119.129 119.950 -0.146 0.000 2.113 114 F HA -0.135 4.391 4.527 -0.001 0.000 0.297 114 F C 1.990 177.641 175.800 -0.247 0.000 1.103 114 F CA 1.517 59.401 58.000 -0.193 0.000 1.248 114 F CB -0.405 38.474 39.000 -0.201 0.000 0.999 114 F HN 0.277 nan 8.300 nan 0.000 0.475 115 Y N 0.245 120.396 120.300 -0.248 0.000 2.352 115 Y HA -0.030 4.519 4.550 -0.001 0.000 0.292 115 Y C 2.556 178.157 175.900 -0.498 0.000 1.136 115 Y CA 1.061 58.968 58.100 -0.322 0.000 1.227 115 Y CB -1.077 37.343 38.460 -0.067 0.000 0.991 115 Y HN 0.181 nan 8.280 nan 0.000 0.545 116 A N 0.057 122.541 122.820 -0.561 0.000 1.898 116 A HA -0.211 4.108 4.320 -0.001 0.000 0.216 116 A C 2.193 179.583 177.584 -0.322 0.000 1.181 116 A CA 1.879 53.619 52.037 -0.494 0.000 0.620 116 A CB -0.514 18.243 19.000 -0.405 0.000 0.819 116 A HN 0.361 nan 8.150 nan 0.000 0.442 117 R N -0.912 119.325 120.500 -0.438 0.000 2.153 117 R HA -0.019 4.320 4.340 -0.001 0.000 0.218 117 R C 1.907 177.954 176.300 -0.420 0.000 1.072 117 R CA 1.484 57.271 56.100 -0.520 0.000 0.990 117 R CB -0.962 28.797 30.300 -0.902 0.000 0.889 117 R HN 0.534 nan 8.270 nan 0.000 0.452 118 C N 0.225 119.297 119.300 -0.380 0.000 2.432 118 C HA -0.069 4.390 4.460 -0.001 0.000 0.277 118 C C 2.442 177.411 174.990 -0.036 0.000 1.249 118 C CA 1.134 60.073 59.018 -0.132 0.000 1.725 118 C CB -0.698 26.896 27.740 -0.243 0.000 2.028 118 C HN 0.642 nan 8.230 nan 0.000 0.477 119 E N 0.394 120.573 120.200 -0.034 0.000 2.031 119 E HA -0.292 4.058 4.350 -0.001 0.000 0.193 119 E C 2.285 178.886 176.600 0.002 0.000 0.994 119 E CA 1.328 57.747 56.400 0.031 0.000 0.800 119 E CB -0.391 29.365 29.700 0.094 0.000 0.752 119 E HN 0.678 nan 8.360 nan 0.000 0.447 120 Q N 0.258 120.031 119.800 -0.045 0.000 2.152 120 Q HA -0.166 4.174 4.340 -0.001 0.000 0.206 120 Q C 2.002 177.986 176.000 -0.027 0.000 0.985 120 Q CA 1.724 57.498 55.803 -0.048 0.000 0.863 120 Q CB 0.142 28.819 28.738 -0.101 0.000 0.904 120 Q HN 0.261 nan 8.270 nan 0.000 0.422 121 V N -0.621 119.286 119.914 -0.011 0.000 3.235 121 V HA 0.095 4.214 4.120 -0.001 0.000 0.259 121 V C 1.109 177.229 176.094 0.045 0.000 1.133 121 V CA 0.999 63.325 62.300 0.043 0.000 1.128 121 V CB 0.338 32.251 31.823 0.150 0.000 0.757 121 V HN 0.620 nan 8.190 nan 0.000 0.469 122 G N 0.538 109.360 108.800 0.037 0.000 2.270 122 G HA2 -0.166 3.794 3.960 -0.001 0.000 0.224 122 G HA3 -0.166 3.794 3.960 -0.001 0.000 0.224 122 G C -0.172 174.751 174.900 0.039 0.000 1.079 122 G CA 0.045 45.165 45.100 0.033 0.000 0.807 122 G HN 0.297 nan 8.290 nan 0.000 0.492 123 V N 0.260 120.208 119.914 0.056 0.000 2.617 123 V HA 0.416 4.535 4.120 -0.001 0.000 0.298 123 V C 0.979 177.131 176.094 0.097 0.000 1.048 123 V CA 0.004 62.344 62.300 0.068 0.000 0.964 123 V CB 1.650 33.515 31.823 0.071 0.000 1.004 123 V HN 0.360 nan 8.190 nan 0.000 0.466 124 D N 1.206 121.683 120.400 0.128 0.000 2.338 124 D HA 0.081 4.721 4.640 -0.001 0.000 0.224 124 D C 0.658 177.152 176.300 0.323 0.000 0.967 124 D CA 0.830 54.949 54.000 0.199 0.000 0.896 124 D CB 0.818 41.685 40.800 0.113 0.000 1.028 124 D HN 0.638 nan 8.370 nan 0.000 0.493 125 S N -0.139 115.774 115.700 0.355 0.000 2.595 125 S HA 0.625 5.094 4.470 -0.001 0.000 0.281 125 S C -0.827 173.894 174.600 0.200 0.000 1.117 125 S CA -0.742 57.617 58.200 0.264 0.000 0.873 125 S CB 2.775 66.094 63.200 0.199 0.000 1.108 125 S HN -0.142 nan 8.310 nan 0.000 0.477 126 V N 2.087 122.097 119.914 0.160 0.000 2.577 126 V HA 0.512 4.631 4.120 -0.001 0.000 0.303 126 V C -0.866 175.228 176.094 0.000 0.000 1.042 126 V CA -0.688 61.700 62.300 0.146 0.000 0.872 126 V CB 1.663 33.668 31.823 0.304 0.000 0.998 126 V HN 0.932 nan 8.190 nan 0.000 0.423 127 L N 5.561 126.742 121.223 -0.070 0.000 2.280 127 L HA 0.622 4.961 4.340 -0.001 0.000 0.287 127 L C -0.860 175.856 176.870 -0.258 0.000 1.023 127 L CA -0.537 54.176 54.840 -0.211 0.000 0.819 127 L CB 1.653 43.588 42.059 -0.206 0.000 1.212 127 L HN 0.466 nan 8.230 nan 0.000 0.420 128 V N 5.562 125.277 119.914 -0.332 0.000 2.333 128 V HA 0.229 4.349 4.120 -0.001 0.000 0.274 128 V C 1.149 176.993 176.094 -0.417 0.000 1.028 128 V CA -0.010 62.057 62.300 -0.388 0.000 0.851 128 V CB 1.008 32.572 31.823 -0.432 0.000 1.000 128 V HN 0.992 nan 8.190 nan 0.000 0.456 129 A N 3.993 126.521 122.820 -0.486 0.000 1.978 129 A HA -0.148 4.172 4.320 -0.001 0.000 0.220 129 A C 1.436 178.860 177.584 -0.267 0.000 1.170 129 A CA 1.926 53.692 52.037 -0.452 0.000 0.636 129 A CB -0.178 18.375 19.000 -0.744 0.000 0.810 129 A HN 0.910 nan 8.150 nan 0.000 0.448 130 D N -1.235 119.032 120.400 -0.221 0.000 2.538 130 D HA 0.250 4.890 4.640 -0.001 0.000 0.231 130 D C -0.497 175.704 176.300 -0.166 0.000 1.229 130 D CA -0.164 53.776 54.000 -0.100 0.000 0.828 130 D CB -0.171 40.658 40.800 0.048 0.000 1.035 130 D HN 0.059 nan 8.370 nan 0.000 0.495 131 V N 2.966 122.719 119.914 -0.269 0.000 2.326 131 V HA 0.330 4.449 4.120 -0.001 0.000 0.281 131 V C -1.994 174.000 176.094 -0.166 0.000 1.015 131 V CA -1.285 60.831 62.300 -0.306 0.000 0.823 131 V CB 1.706 33.117 31.823 -0.687 0.000 1.009 131 V HN 0.100 nan 8.190 nan 0.000 0.436 132 P HA 0.159 nan 4.420 nan 0.000 0.274 132 P C 1.253 178.624 177.300 0.119 0.000 1.256 132 P CA -0.149 62.968 63.100 0.029 0.000 0.795 132 P CB 1.499 33.208 31.700 0.016 0.000 1.038 133 V N -1.034 118.989 119.914 0.181 0.000 2.594 133 V HA -0.199 3.921 4.120 -0.001 0.000 0.253 133 V C 1.835 178.015 176.094 0.143 0.000 1.069 133 V CA 1.948 64.381 62.300 0.221 0.000 1.082 133 V CB -1.473 30.406 31.823 0.092 0.000 0.680 133 V HN 0.549 nan 8.190 nan 0.000 0.469 134 E N 0.300 120.555 120.200 0.093 0.000 2.427 134 E HA -0.075 4.275 4.350 -0.001 0.000 0.196 134 E C 1.362 178.004 176.600 0.070 0.000 1.028 134 E CA 0.709 57.152 56.400 0.071 0.000 0.864 134 E CB -0.232 29.497 29.700 0.048 0.000 0.813 134 E HN 0.685 nan 8.360 nan 0.000 0.514 135 E N 0.813 121.059 120.200 0.078 0.000 2.538 135 E HA 0.075 4.424 4.350 -0.001 0.000 0.207 135 E C 1.409 178.114 176.600 0.175 0.000 1.002 135 E CA 0.279 56.739 56.400 0.100 0.000 0.952 135 E CB 0.701 30.441 29.700 0.066 0.000 1.031 135 E HN 0.280 nan 8.360 nan 0.000 0.476 136 S N 0.061 115.864 115.700 0.172 0.000 2.461 136 S HA 0.047 4.516 4.470 -0.001 0.000 0.228 136 S C 2.179 176.960 174.600 0.301 0.000 1.005 136 S CA 0.589 58.943 58.200 0.255 0.000 0.942 136 S CB 0.067 63.471 63.200 0.340 0.000 0.776 136 S HN 0.183 nan 8.310 nan 0.000 0.514 137 A N 3.918 126.818 122.820 0.133 0.000 1.894 137 A HA -0.123 4.196 4.320 -0.001 0.000 0.220 137 A C 0.394 178.002 177.584 0.041 0.000 1.237 137 A CA 2.125 54.179 52.037 0.030 0.000 0.660 137 A CB -2.044 16.953 19.000 -0.005 0.000 0.835 137 A HN 0.610 nan 8.150 nan 0.000 0.461 138 P HA -0.100 nan 4.420 nan 0.000 0.222 138 P C 1.017 178.199 177.300 -0.197 0.000 1.147 138 P CA 1.005 64.027 63.100 -0.129 0.000 0.790 138 P CB -0.227 31.343 31.700 -0.217 0.000 0.780 139 F N 1.262 121.228 119.950 0.026 0.000 2.219 139 F HA 0.009 4.536 4.527 -0.001 0.000 0.294 139 F C 2.831 178.528 175.800 -0.170 0.000 1.086 139 F CA 0.902 58.917 58.000 0.025 0.000 1.330 139 F CB -0.734 38.319 39.000 0.089 0.000 1.047 139 F HN -0.143 nan 8.300 nan 0.000 0.495 140 R N 0.647 121.209 120.500 0.105 0.000 2.062 140 R HA -0.078 4.262 4.340 -0.001 0.000 0.226 140 R C 1.825 178.078 176.300 -0.078 0.000 1.125 140 R CA 1.275 57.386 56.100 0.018 0.000 0.966 140 R CB -1.044 29.326 30.300 0.116 0.000 0.861 140 R HN 0.266 nan 8.270 nan 0.000 0.433 141 Q N 1.257 121.012 119.800 -0.075 0.000 2.045 141 Q HA -0.135 4.204 4.340 -0.001 0.000 0.206 141 Q C 2.431 178.355 176.000 -0.127 0.000 0.991 141 Q CA 2.064 57.815 55.803 -0.087 0.000 0.851 141 Q CB -0.343 28.354 28.738 -0.070 0.000 0.911 141 Q HN 0.546 nan 8.270 nan 0.000 0.418 142 A N 0.942 123.657 122.820 -0.175 0.000 1.978 142 A HA -0.141 4.178 4.320 -0.001 0.000 0.220 142 A C 2.243 179.656 177.584 -0.283 0.000 1.170 142 A CA 1.660 53.598 52.037 -0.165 0.000 0.636 142 A CB -0.690 18.227 19.000 -0.139 0.000 0.810 142 A HN 0.419 nan 8.150 nan 0.000 0.448 143 A N -0.488 121.972 122.820 -0.599 0.000 1.930 143 A HA 0.137 4.457 4.320 -0.001 0.000 0.215 143 A C 2.130 179.662 177.584 -0.086 0.000 1.176 143 A CA 1.102 52.872 52.037 -0.445 0.000 0.632 143 A CB -0.427 18.337 19.000 -0.394 0.000 0.819 143 A HN 0.442 nan 8.150 nan 0.000 0.445 144 L N -1.124 120.046 121.223 -0.088 0.000 1.994 144 L HA -0.158 4.181 4.340 -0.001 0.000 0.208 144 L C 2.767 179.593 176.870 -0.073 0.000 1.071 144 L CA 1.536 56.352 54.840 -0.039 0.000 0.745 144 L CB -0.560 41.481 42.059 -0.030 0.000 0.892 144 L HN 0.359 nan 8.230 nan 0.000 0.431 145 R N -0.642 119.777 120.500 -0.134 0.000 2.185 145 R HA -0.196 4.143 4.340 -0.001 0.000 0.247 145 R C 0.955 176.960 176.300 -0.490 0.000 1.159 145 R CA 1.434 57.363 56.100 -0.285 0.000 0.988 145 R CB -0.128 29.971 30.300 -0.335 0.000 0.871 145 R HN 0.508 nan 8.270 nan 0.000 0.458 146 H N -0.686 118.381 119.070 -0.005 0.000 2.512 146 H HA 0.253 4.808 4.556 -0.001 0.000 0.276 146 H C -0.496 174.858 175.328 0.044 0.000 1.126 146 H CA -0.429 55.636 56.048 0.028 0.000 1.060 146 H CB 0.392 30.192 29.762 0.064 0.000 1.646 146 H HN 0.121 nan 8.280 nan 0.000 0.571 147 N N 1.254 119.996 118.700 0.070 0.000 2.738 147 N HA -0.156 4.584 4.740 -0.001 0.000 0.249 147 N C -0.947 174.638 175.510 0.125 0.000 1.047 147 N CA 0.567 53.664 53.050 0.079 0.000 0.707 147 N CB -0.995 37.529 38.487 0.061 0.000 0.937 147 N HN 0.358 nan 8.380 nan 0.000 0.545 148 I N 0.149 120.806 120.570 0.146 0.000 2.433 148 I HA 0.404 4.574 4.170 -0.001 0.000 0.292 148 I C 0.747 176.957 176.117 0.155 0.000 1.001 148 I CA -1.132 60.283 61.300 0.192 0.000 1.119 148 I CB 1.632 39.814 38.000 0.303 0.000 1.289 148 I HN 0.130 nan 8.210 nan 0.000 0.438 149 A N 9.319 132.243 122.820 0.173 0.000 2.396 149 A HA 0.480 4.800 4.320 -0.001 0.000 0.279 149 A C -2.188 175.440 177.584 0.073 0.000 1.165 149 A CA -1.126 50.985 52.037 0.124 0.000 0.824 149 A CB -0.399 18.680 19.000 0.132 0.000 1.100 149 A HN 0.423 nan 8.150 nan 0.000 0.516 150 P HA 0.134 nan 4.420 nan 0.000 0.271 150 P C -0.533 176.668 177.300 -0.165 0.000 1.380 150 P CA -0.001 63.080 63.100 -0.031 0.000 0.992 150 P CB 0.263 32.010 31.700 0.077 0.000 1.230 151 I N 4.724 125.111 120.570 -0.305 0.000 2.441 151 I HA 0.273 4.443 4.170 -0.001 0.000 0.287 151 I C 0.760 176.594 176.117 -0.472 0.000 1.049 151 I CA -0.531 60.547 61.300 -0.370 0.000 1.381 151 I CB -0.717 36.997 38.000 -0.477 0.000 1.409 151 I HN 0.185 nan 8.210 nan 0.000 0.523 152 F N 5.295 125.170 119.950 -0.125 0.000 2.538 152 F HA 0.564 5.091 4.527 -0.001 0.000 0.325 152 F C 0.473 176.248 175.800 -0.042 0.000 1.066 152 F CA -0.712 57.243 58.000 -0.075 0.000 0.946 152 F CB 1.494 40.477 39.000 -0.028 0.000 1.199 152 F HN 0.166 nan 8.300 nan 0.000 0.473 153 I N 1.820 122.469 120.570 0.132 0.000 2.385 153 I HA 0.270 4.439 4.170 -0.001 0.000 0.294 153 I C -0.784 175.392 176.117 0.098 0.000 0.988 153 I CA -0.638 60.722 61.300 0.100 0.000 1.265 153 I CB 1.527 39.499 38.000 -0.046 0.000 1.388 153 I HN 0.502 nan 8.210 nan 0.000 0.480 154 C N 9.283 128.639 119.300 0.094 0.000 2.291 154 C HA 0.569 5.028 4.460 -0.001 0.000 0.322 154 C C -2.268 172.733 174.990 0.019 0.000 1.205 154 C CA -1.807 57.233 59.018 0.037 0.000 1.495 154 C CB 0.455 28.209 27.740 0.022 0.000 2.127 154 C HN 0.522 nan 8.230 nan 0.000 0.452 155 P HA 0.362 nan 4.420 nan 0.000 0.281 155 P C -2.033 175.260 177.300 -0.011 0.000 1.264 155 P CA -1.145 61.945 63.100 -0.016 0.000 0.824 155 P CB 0.940 32.625 31.700 -0.024 0.000 1.092 156 P HA -0.215 nan 4.420 nan 0.000 0.217 156 P C 0.633 177.942 177.300 0.015 0.000 1.158 156 P CA 1.811 64.916 63.100 0.009 0.000 0.887 156 P CB -0.472 31.239 31.700 0.018 0.000 0.792 157 N N 0.041 118.748 118.700 0.011 0.000 2.843 157 N HA 0.249 4.988 4.740 -0.001 0.000 0.284 157 N C -0.158 175.356 175.510 0.006 0.000 1.274 157 N CA -0.237 52.822 53.050 0.015 0.000 1.045 157 N CB -0.342 38.154 38.487 0.014 0.000 1.370 157 N HN 0.042 nan 8.380 nan 0.000 0.525 158 A N 0.630 123.449 122.820 -0.002 0.000 2.310 158 A HA 0.403 4.722 4.320 -0.001 0.000 0.299 158 A C 0.184 177.761 177.584 -0.012 0.000 1.147 158 A CA -0.738 51.288 52.037 -0.017 0.000 0.818 158 A CB 0.883 19.862 19.000 -0.036 0.000 1.096 158 A HN 0.603 nan 8.150 nan 0.000 0.495 159 D N 0.540 120.927 120.400 -0.022 0.000 2.506 159 D HA 0.165 4.804 4.640 -0.001 0.000 0.254 159 D C 0.132 176.406 176.300 -0.043 0.000 1.089 159 D CA -0.277 53.714 54.000 -0.014 0.000 1.050 159 D CB 1.134 41.927 40.800 -0.012 0.000 1.221 159 D HN 0.355 nan 8.370 nan 0.000 0.589 160 D N -0.131 120.249 120.400 -0.034 0.000 2.092 160 D HA -0.197 4.442 4.640 -0.001 0.000 0.193 160 D C 1.191 177.394 176.300 -0.162 0.000 0.994 160 D CA 1.750 55.708 54.000 -0.071 0.000 0.828 160 D CB -0.180 40.606 40.800 -0.024 0.000 0.963 160 D HN 0.373 nan 8.370 nan 0.000 0.450 161 D N -0.592 119.734 120.400 -0.124 0.000 2.133 161 D HA -0.159 4.480 4.640 -0.001 0.000 0.195 161 D C 1.910 178.103 176.300 -0.177 0.000 0.997 161 D CA 0.771 54.683 54.000 -0.146 0.000 0.840 161 D CB -0.284 40.462 40.800 -0.091 0.000 0.947 161 D HN 0.198 nan 8.370 nan 0.000 0.452 162 L N 0.274 121.416 121.223 -0.136 0.000 1.994 162 L HA -0.093 4.246 4.340 -0.001 0.000 0.208 162 L C 2.008 178.758 176.870 -0.199 0.000 1.071 162 L CA 1.464 56.221 54.840 -0.138 0.000 0.745 162 L CB -0.522 41.488 42.059 -0.083 0.000 0.892 162 L HN 0.091 nan 8.230 nan 0.000 0.431 163 L N -0.756 120.350 121.223 -0.196 0.000 2.081 163 L HA -0.270 4.070 4.340 -0.001 0.000 0.212 163 L C 2.773 179.405 176.870 -0.397 0.000 1.080 163 L CA 1.513 56.218 54.840 -0.224 0.000 0.754 163 L CB -0.546 41.424 42.059 -0.148 0.000 0.893 163 L HN 0.318 nan 8.230 nan 0.000 0.433 164 R N 0.015 120.162 120.500 -0.588 0.000 2.062 164 R HA -0.109 4.231 4.340 -0.001 0.000 0.229 164 R C 2.251 178.245 176.300 -0.510 0.000 1.128 164 R CA 1.421 57.097 56.100 -0.708 0.000 0.960 164 R CB -0.395 29.475 30.300 -0.717 0.000 0.855 164 R HN 0.323 nan 8.270 nan 0.000 0.432 165 Q N -0.462 119.053 119.800 -0.475 0.000 2.045 165 Q HA -0.176 4.163 4.340 -0.001 0.000 0.206 165 Q C 2.029 177.600 176.000 -0.715 0.000 0.991 165 Q CA 2.116 57.529 55.803 -0.650 0.000 0.851 165 Q CB -0.468 28.029 28.738 -0.402 0.000 0.911 165 Q HN 0.291 nan 8.270 nan 0.000 0.418 166 V N 0.410 120.053 119.914 -0.452 0.000 2.490 166 V HA -0.220 3.899 4.120 -0.001 0.000 0.250 166 V C 1.954 177.871 176.094 -0.296 0.000 1.061 166 V CA 1.944 63.998 62.300 -0.410 0.000 1.064 166 V CB -0.508 31.196 31.823 -0.197 0.000 0.670 166 V HN 0.421 nan 8.190 nan 0.000 0.461 167 A N -0.431 122.235 122.820 -0.257 0.000 1.898 167 A HA -0.132 4.187 4.320 -0.001 0.000 0.216 167 A C 2.405 179.892 177.584 -0.161 0.000 1.181 167 A CA 2.108 54.059 52.037 -0.142 0.000 0.620 167 A CB -0.780 18.175 19.000 -0.076 0.000 0.819 167 A HN 0.614 nan 8.150 nan 0.000 0.442 168 S N -1.289 114.221 115.700 -0.317 0.000 2.447 168 S HA -0.053 4.417 4.470 -0.001 0.000 0.233 168 S C 1.503 176.008 174.600 -0.158 0.000 1.006 168 S CA 1.143 59.163 58.200 -0.300 0.000 0.957 168 S CB -0.345 62.547 63.200 -0.514 0.000 0.773 168 S HN 0.670 nan 8.310 nan 0.000 0.507 169 Y N 1.156 121.319 120.300 -0.228 0.000 2.500 169 Y HA 0.390 4.940 4.550 -0.001 0.000 0.284 169 Y C 1.774 177.647 175.900 -0.046 0.000 1.118 169 Y CA -0.867 57.092 58.100 -0.236 0.000 1.241 169 Y CB -1.050 37.054 38.460 -0.594 0.000 1.171 169 Y HN 0.186 nan 8.280 nan 0.000 0.540 170 G N 1.206 110.065 108.800 0.098 0.000 2.599 170 G HA2 0.527 4.486 3.960 -0.001 0.000 0.264 170 G HA3 0.527 4.486 3.960 -0.001 0.000 0.264 170 G C -0.166 174.828 174.900 0.157 0.000 1.200 170 G CA -0.351 44.934 45.100 0.307 0.000 0.896 170 G HN -0.066 nan 8.290 nan 0.000 0.536 171 R N -1.229 119.339 120.500 0.113 0.000 2.733 171 R HA 0.594 4.934 4.340 -0.001 0.000 0.272 171 R C 0.678 176.978 176.300 0.001 0.000 1.029 171 R CA -0.035 56.111 56.100 0.076 0.000 0.888 171 R CB 0.832 31.192 30.300 0.100 0.000 1.251 171 R HN 1.515 nan 8.270 nan 0.000 0.464 172 G N 0.562 109.390 108.800 0.046 0.000 5.426 172 G HA2 -0.359 3.601 3.960 -0.001 0.000 0.297 172 G HA3 -0.359 3.601 3.960 -0.001 0.000 0.297 172 G C -0.542 174.377 174.900 0.032 0.000 1.422 172 G CA 1.099 46.165 45.100 -0.058 0.000 0.938 172 G HN 0.870 nan 8.290 nan 0.000 0.754 173 Y N -1.717 118.496 120.300 -0.145 0.000 2.725 173 Y HA 0.743 5.293 4.550 -0.001 0.000 0.333 173 Y C -0.502 175.383 175.900 -0.024 0.000 1.242 173 Y CA -0.551 57.497 58.100 -0.087 0.000 1.059 173 Y CB 0.660 39.115 38.460 -0.009 0.000 1.306 173 Y HN 0.391 nan 8.280 nan 0.000 0.454 174 T N 1.890 116.569 114.554 0.207 0.000 2.823 174 T HA 0.284 4.634 4.350 -0.001 0.000 0.279 174 T C -1.812 173.074 174.700 0.310 0.000 0.998 174 T CA -0.412 61.775 62.100 0.144 0.000 0.994 174 T CB 0.687 69.600 68.868 0.075 0.000 0.960 174 T HN 0.598 nan 8.240 nan 0.000 0.448 175 Y N 3.565 123.952 120.300 0.146 0.000 2.383 175 Y HA 0.547 5.097 4.550 -0.001 0.000 0.344 175 Y C -0.730 175.205 175.900 0.058 0.000 0.986 175 Y CA -1.089 57.117 58.100 0.177 0.000 1.175 175 Y CB 0.414 38.946 38.460 0.119 0.000 1.152 175 Y HN 0.489 nan 8.280 nan 0.000 0.511 176 L N 7.310 128.488 121.223 -0.075 0.000 2.272 176 L HA 0.428 4.767 4.340 -0.001 0.000 0.289 176 L C -1.224 175.586 176.870 -0.101 0.000 1.032 176 L CA -0.298 54.517 54.840 -0.043 0.000 0.810 176 L CB 0.849 42.873 42.059 -0.058 0.000 1.205 176 L HN 0.672 nan 8.230 nan 0.000 0.422 177 L N 4.375 125.588 121.223 -0.016 0.000 2.278 177 L HA 0.333 4.673 4.340 -0.001 0.000 0.287 177 L C -0.072 176.775 176.870 -0.038 0.000 1.072 177 L CA -0.088 54.725 54.840 -0.044 0.000 0.819 177 L CB 1.110 43.126 42.059 -0.072 0.000 1.176 177 L HN 0.689 nan 8.230 nan 0.000 0.435 178 S N 5.942 121.627 115.700 -0.026 0.000 2.497 178 S HA 0.498 4.968 4.470 -0.001 0.000 0.176 178 S C -0.340 174.294 174.600 0.056 0.000 1.445 178 S CA -0.679 57.529 58.200 0.013 0.000 1.092 178 S CB 0.015 63.220 63.200 0.009 0.000 1.216 178 S HN 0.834 nan 8.310 nan 0.000 0.486 179 R N -0.760 119.770 120.500 0.051 0.000 3.734 179 R HA 0.174 4.514 4.340 -0.001 0.000 0.243 179 R C -1.700 174.643 176.300 0.071 0.000 0.815 179 R CA -0.801 55.349 56.100 0.082 0.000 0.737 179 R CB -0.566 29.821 30.300 0.144 0.000 1.568 179 R HN 0.162 nan 8.270 nan 0.000 0.453 180 S N -1.436 114.331 115.700 0.110 0.000 2.661 180 S HA 0.937 5.406 4.470 -0.001 0.000 0.285 180 S C -0.232 174.481 174.600 0.188 0.000 1.138 180 S CA -0.033 58.230 58.200 0.105 0.000 0.855 180 S CB 1.690 64.931 63.200 0.069 0.000 1.136 180 S HN 1.409 nan 8.310 nan 0.000 0.484 181 G N -0.090 108.828 108.800 0.196 0.000 2.378 181 G HA2 0.101 4.060 3.960 -0.001 0.000 0.198 181 G HA3 0.101 4.060 3.960 -0.001 0.000 0.198 181 G C -1.043 174.062 174.900 0.341 0.000 1.223 181 G CA -0.248 44.976 45.100 0.206 0.000 1.088 181 G HN 1.733 nan 8.290 nan 0.000 0.530 182 V N -2.274 117.745 119.914 0.174 0.000 2.914 182 V HA 0.875 4.995 4.120 -0.001 0.000 0.314 182 V C 0.872 176.722 176.094 -0.407 0.000 1.084 182 V CA 0.181 62.490 62.300 0.016 0.000 0.963 182 V CB 1.158 32.988 31.823 0.012 0.000 1.025 182 V HN 2.330 nan 8.190 nan 0.000 0.432 183 T N 0.297 114.332 114.554 -0.866 0.000 2.891 183 T HA 0.490 4.839 4.350 -0.001 0.000 0.296 183 T C 0.361 174.814 174.700 -0.412 0.000 1.025 183 T CA 0.623 62.154 62.100 -0.948 0.000 1.149 183 T CB -0.082 68.350 68.868 -0.728 0.000 1.007 183 T HN 2.182 nan 8.240 nan 0.000 0.528 184 G N 0.447 109.064 108.800 -0.304 0.000 2.579 184 G HA2 0.615 4.574 3.960 -0.001 0.000 0.292 184 G HA3 0.615 4.574 3.960 -0.001 0.000 0.292 184 G C -0.356 174.489 174.900 -0.091 0.000 1.484 184 G CA -0.498 44.514 45.100 -0.146 0.000 0.813 184 G HN 1.069 nan 8.290 nan 0.000 0.515 185 A N 0.682 123.466 122.820 -0.059 0.000 2.988 185 A HA 0.611 4.931 4.320 -0.001 0.000 0.288 185 A C 0.489 178.055 177.584 -0.030 0.000 1.385 185 A CA 0.488 52.499 52.037 -0.043 0.000 1.001 185 A CB -0.406 18.563 19.000 -0.052 0.000 1.071 185 A HN 0.992 nan 8.150 nan 0.000 0.608 186 E N -0.522 119.665 120.200 -0.023 0.000 2.401 186 E HA 0.399 4.748 4.350 -0.001 0.000 0.280 186 E C -0.517 176.083 176.600 -0.000 0.000 1.039 186 E CA -0.655 55.738 56.400 -0.010 0.000 0.814 186 E CB 0.000 29.692 29.700 -0.014 0.000 1.275 186 E HN 0.164 nan 8.360 nan 0.000 0.448 195 H N 1.703 120.813 119.070 0.068 0.000 2.353 195 H HA -0.057 4.498 4.556 -0.001 0.000 0.298 195 H C 1.748 177.082 175.328 0.011 0.000 1.103 195 H CA 2.388 58.428 56.048 -0.014 0.000 1.293 195 H CB -0.326 29.425 29.762 -0.018 0.000 1.372 195 H HN 0.246 nan 8.280 nan 0.000 0.501 196 L N 0.314 121.357 121.223 -0.301 0.000 2.083 196 L HA -0.078 4.261 4.340 -0.001 0.000 0.209 196 L C 2.541 179.344 176.870 -0.111 0.000 1.083 196 L CA 1.382 56.040 54.840 -0.303 0.000 0.752 196 L CB -0.652 41.286 42.059 -0.202 0.000 0.899 196 L HN 0.458 nan 8.230 nan 0.000 0.433 197 I N -1.181 119.373 120.570 -0.026 0.000 2.226 197 I HA -0.238 3.932 4.170 -0.001 0.000 0.245 197 I C 2.501 178.614 176.117 -0.007 0.000 1.100 197 I CA 1.040 62.341 61.300 0.002 0.000 1.374 197 I CB -0.418 37.608 38.000 0.043 0.000 1.057 197 I HN 0.330 nan 8.210 nan 0.000 0.413 198 E N 1.650 121.851 120.200 0.003 0.000 2.051 198 E HA -0.214 4.136 4.350 -0.001 0.000 0.192 198 E C 2.067 178.610 176.600 -0.094 0.000 0.991 198 E CA 1.291 57.669 56.400 -0.036 0.000 0.799 198 E CB 0.081 29.759 29.700 -0.036 0.000 0.748 198 E HN 0.285 nan 8.360 nan 0.000 0.449 199 K N 0.607 120.957 120.400 -0.084 0.000 2.097 199 K HA -0.087 4.232 4.320 -0.001 0.000 0.206 199 K C 2.422 178.997 176.600 -0.041 0.000 1.049 199 K CA 0.546 56.774 56.287 -0.098 0.000 0.933 199 K CB -0.566 31.931 32.500 -0.005 0.000 0.717 199 K HN 0.254 nan 8.250 nan 0.000 0.442 200 L N 0.680 121.908 121.223 0.009 0.000 2.017 200 L HA -0.196 4.144 4.340 -0.001 0.000 0.208 200 L C 2.121 178.974 176.870 -0.028 0.000 1.073 200 L CA 1.267 56.135 54.840 0.045 0.000 0.745 200 L CB -0.282 41.780 42.059 0.006 0.000 0.894 200 L HN 0.024 nan 8.230 nan 0.000 0.432 201 K N -0.147 120.202 120.400 -0.086 0.000 2.283 201 K HA -0.167 4.153 4.320 -0.001 0.000 0.202 201 K C 1.864 178.307 176.600 -0.261 0.000 1.048 201 K CA 0.784 56.998 56.287 -0.121 0.000 0.948 201 K CB -0.124 32.326 32.500 -0.083 0.000 0.742 201 K HN 0.272 nan 8.250 nan 0.000 0.458 202 E N -0.899 119.086 120.200 -0.357 0.000 2.072 202 E HA -0.157 4.192 4.350 -0.001 0.000 0.190 202 E C 0.946 177.080 176.600 -0.777 0.000 0.982 202 E CA 0.953 57.013 56.400 -0.566 0.000 0.803 202 E CB 0.013 29.340 29.700 -0.621 0.000 0.755 202 E HN 0.325 nan 8.360 nan 0.000 0.453 203 Y N -0.278 119.847 120.300 -0.292 0.000 2.561 203 Y HA 0.054 4.604 4.550 -0.000 0.000 0.291 203 Y C -0.057 175.787 175.900 -0.093 0.000 1.141 203 Y CA 1.219 59.201 58.100 -0.197 0.000 1.303 203 Y CB -0.086 38.305 38.460 -0.116 0.000 1.015 203 Y HN 0.178 nan 8.280 nan 0.000 0.547 204 H N -2.312 116.791 119.070 0.054 0.000 3.060 204 H HA 0.027 4.582 4.556 -0.001 0.000 0.338 204 H C 0.170 175.512 175.328 0.025 0.000 1.327 204 H CA -0.142 55.918 56.048 0.020 0.000 1.227 204 H CB -1.543 28.228 29.762 0.016 0.000 1.481 204 H HN 0.327 nan 8.280 nan 0.000 0.450 205 A N 0.548 123.419 122.820 0.086 0.000 2.264 205 A HA 0.843 5.163 4.320 -0.001 0.000 0.304 205 A C 0.916 178.512 177.584 0.021 0.000 1.100 205 A CA -0.142 51.925 52.037 0.049 0.000 0.839 205 A CB 0.619 19.635 19.000 0.027 0.000 1.121 205 A HN 0.909 nan 8.150 nan 0.000 0.496 206 A N 1.457 124.284 122.820 0.012 0.000 2.466 206 A HA 0.496 4.816 4.320 -0.001 0.000 0.238 206 A C -2.135 175.396 177.584 -0.088 0.000 1.074 206 A CA -1.029 50.998 52.037 -0.018 0.000 0.774 206 A CB -0.775 18.232 19.000 0.011 0.000 1.015 206 A HN 0.598 nan 8.150 nan 0.000 0.498 207 P HA 0.016 nan 4.420 nan 0.000 0.242 207 P C -0.049 177.093 177.300 -0.264 0.000 1.116 207 P CA 1.009 63.846 63.100 -0.438 0.000 0.954 207 P CB -0.541 30.448 31.700 -1.184 0.000 0.908 208 A N 5.753 128.493 122.820 -0.134 0.000 2.522 208 A HA 0.213 4.532 4.320 -0.001 0.000 0.256 208 A C 0.405 177.950 177.584 -0.066 0.000 1.086 208 A CA 0.057 52.065 52.037 -0.048 0.000 0.763 208 A CB -0.363 18.611 19.000 -0.044 0.000 1.024 208 A HN 0.499 nan 8.150 nan 0.000 0.502 209 L N 2.440 123.641 121.223 -0.037 0.000 2.334 209 L HA 0.394 4.733 4.340 -0.001 0.000 0.272 209 L C 0.531 177.291 176.870 -0.184 0.000 1.020 209 L CA -0.545 54.231 54.840 -0.107 0.000 0.812 209 L CB 1.456 43.386 42.059 -0.214 0.000 1.264 209 L HN 0.750 nan 8.230 nan 0.000 0.439 210 Q N 0.071 119.770 119.800 -0.168 0.000 2.230 210 Q HA 0.326 4.665 4.340 -0.001 0.000 0.248 210 Q C 0.337 176.151 176.000 -0.311 0.000 0.915 210 Q CA -0.250 55.431 55.803 -0.203 0.000 0.900 210 Q CB 2.173 30.860 28.738 -0.085 0.000 1.229 210 Q HN 0.835 nan 8.270 nan 0.000 0.439 211 G N 1.476 110.057 108.800 -0.365 0.000 2.711 211 G HA2 0.047 4.007 3.960 -0.001 0.000 0.186 211 G HA3 0.047 4.007 3.960 -0.001 0.000 0.186 211 G C -0.364 174.590 174.900 0.090 0.000 1.635 211 G CA -0.302 44.566 45.100 -0.387 0.000 1.065 211 G HN 0.426 nan 8.290 nan 0.000 0.545 212 F N 0.445 120.454 119.950 0.098 0.000 2.406 212 F HA 0.488 5.015 4.527 -0.001 0.000 0.327 212 F C 1.311 177.139 175.800 0.046 0.000 1.153 212 F CA -0.171 57.881 58.000 0.086 0.000 1.218 212 F CB 0.203 39.252 39.000 0.082 0.000 1.215 212 F HN 0.827 nan 8.300 nan 0.000 0.570 213 G N 2.597 111.540 108.800 0.240 0.000 2.401 213 G HA2 -0.149 3.810 3.960 -0.001 0.000 0.283 213 G HA3 -0.149 3.810 3.960 -0.001 0.000 0.283 213 G C -0.956 174.010 174.900 0.109 0.000 1.117 213 G CA -0.627 44.557 45.100 0.140 0.000 1.051 213 G HN 0.360 nan 8.290 nan 0.000 0.510 214 I N 0.753 121.391 120.570 0.113 0.000 2.499 214 I HA 0.523 4.692 4.170 -0.001 0.000 0.288 214 I C 0.951 177.136 176.117 0.113 0.000 1.048 214 I CA 0.013 61.383 61.300 0.117 0.000 1.062 214 I CB 1.525 39.616 38.000 0.152 0.000 1.238 214 I HN 0.480 nan 8.210 nan 0.000 0.426 215 S N 2.865 118.622 115.700 0.096 0.000 3.448 215 S HA 0.100 4.570 4.470 -0.001 0.000 0.254 215 S C 0.758 175.421 174.600 0.105 0.000 1.102 215 S CA -0.096 58.140 58.200 0.061 0.000 0.797 215 S CB 0.225 63.440 63.200 0.026 0.000 0.891 215 S HN 0.481 nan 8.310 nan 0.000 0.474 216 S N 3.609 119.363 115.700 0.090 0.000 2.516 216 S HA 0.351 4.821 4.470 -0.001 0.000 0.282 216 S C -1.726 172.930 174.600 0.094 0.000 1.286 216 S CA -1.203 57.048 58.200 0.084 0.000 1.066 216 S CB 0.752 63.981 63.200 0.048 0.000 0.884 216 S HN 0.086 nan 8.310 nan 0.000 0.491 217 P HA -0.168 nan 4.420 nan 0.000 0.218 217 P C 1.143 178.423 177.300 -0.034 0.000 1.154 217 P CA 1.252 64.337 63.100 -0.025 0.000 0.872 217 P CB 0.132 31.806 31.700 -0.043 0.000 0.790 218 E N -0.948 119.248 120.200 -0.008 0.000 2.347 218 E HA -0.187 4.162 4.350 -0.001 0.000 0.196 218 E C 2.023 178.621 176.600 -0.003 0.000 1.008 218 E CA 0.485 56.879 56.400 -0.011 0.000 0.852 218 E CB -0.117 29.581 29.700 -0.004 0.000 0.783 218 E HN 0.350 nan 8.360 nan 0.000 0.505 219 Q N -0.186 119.622 119.800 0.014 0.000 2.124 219 Q HA -0.145 4.194 4.340 -0.001 0.000 0.202 219 Q C 2.177 178.187 176.000 0.016 0.000 0.977 219 Q CA 1.236 57.052 55.803 0.022 0.000 0.850 219 Q CB 0.240 29.005 28.738 0.045 0.000 0.901 219 Q HN 0.168 nan 8.270 nan 0.000 0.429 220 V N 0.197 120.118 119.914 0.012 0.000 2.295 220 V HA -0.290 3.830 4.120 -0.001 0.000 0.246 220 V C 2.153 178.243 176.094 -0.007 0.000 1.049 220 V CA 2.041 64.347 62.300 0.010 0.000 1.024 220 V CB -0.805 31.001 31.823 -0.030 0.000 0.648 220 V HN 0.323 nan 8.190 nan 0.000 0.447 221 S N 0.913 116.600 115.700 -0.021 0.000 2.359 221 S HA -0.240 4.229 4.470 -0.001 0.000 0.224 221 S C 2.250 176.834 174.600 -0.026 0.000 1.035 221 S CA 1.579 59.764 58.200 -0.024 0.000 1.018 221 S CB -0.735 62.448 63.200 -0.028 0.000 0.876 221 S HN 0.668 nan 8.310 nan 0.000 0.448 222 A N 1.994 124.799 122.820 -0.024 0.000 1.865 222 A HA 0.066 4.385 4.320 -0.001 0.000 0.217 222 A C 2.454 180.006 177.584 -0.053 0.000 1.191 222 A CA 1.928 53.945 52.037 -0.034 0.000 0.623 222 A CB -1.360 17.629 19.000 -0.019 0.000 0.826 222 A HN 0.566 nan 8.150 nan 0.000 0.444 223 A N -0.663 122.136 122.820 -0.036 0.000 1.883 223 A HA -0.012 4.307 4.320 -0.001 0.000 0.217 223 A C 2.270 179.823 177.584 -0.051 0.000 1.186 223 A CA 1.947 53.959 52.037 -0.042 0.000 0.624 223 A CB -1.028 17.964 19.000 -0.014 0.000 0.822 223 A HN 0.403 nan 8.150 nan 0.000 0.444 224 V N 1.402 121.297 119.914 -0.031 0.000 2.223 224 V HA -0.310 3.809 4.120 -0.001 0.000 0.244 224 V C 2.732 178.798 176.094 -0.048 0.000 1.045 224 V CA 2.407 64.694 62.300 -0.023 0.000 1.000 224 V CB -0.996 30.824 31.823 -0.004 0.000 0.635 224 V HN 0.814 nan 8.190 nan 0.000 0.445 225 R N 1.463 121.930 120.500 -0.056 0.000 2.189 225 R HA -0.007 4.333 4.340 -0.001 0.000 0.223 225 R C 2.101 178.311 176.300 -0.150 0.000 1.092 225 R CA 1.423 57.480 56.100 -0.071 0.000 0.989 225 R CB -0.732 29.538 30.300 -0.051 0.000 0.876 225 R HN 0.412 nan 8.270 nan 0.000 0.457 226 A N 0.594 123.283 122.820 -0.217 0.000 2.067 226 A HA 0.135 4.455 4.320 -0.001 0.000 0.219 226 A C 1.881 179.201 177.584 -0.440 0.000 1.158 226 A CA 1.358 53.112 52.037 -0.471 0.000 0.661 226 A CB -0.279 18.523 19.000 -0.330 0.000 0.801 226 A HN 0.661 nan 8.150 nan 0.000 0.452 227 G N -3.069 105.623 108.800 -0.180 0.000 2.672 227 G HA2 0.275 4.234 3.960 -0.001 0.000 0.197 227 G HA3 0.275 4.234 3.960 -0.001 0.000 0.197 227 G C 0.352 175.217 174.900 -0.058 0.000 0.995 227 G CA 0.028 45.081 45.100 -0.079 0.000 0.754 227 G HN 1.340 nan 8.290 nan 0.000 0.505 228 A N 0.712 123.493 122.820 -0.066 0.000 2.388 228 A HA 0.776 5.095 4.320 -0.001 0.000 0.257 228 A C 1.535 179.096 177.584 -0.037 0.000 1.095 228 A CA 1.135 53.140 52.037 -0.054 0.000 0.791 228 A CB 0.932 19.902 19.000 -0.049 0.000 1.029 228 A HN 1.605 nan 8.150 nan 0.000 0.489 229 A N 1.788 124.577 122.820 -0.051 0.000 2.206 229 A HA 0.496 4.815 4.320 -0.001 0.000 0.211 229 A C 1.106 178.752 177.584 0.103 0.000 1.158 229 A CA 1.319 53.356 52.037 -0.000 0.000 0.761 229 A CB -0.470 18.449 19.000 -0.134 0.000 0.801 229 A HN 2.105 nan 8.150 nan 0.000 0.473 230 G N -2.922 105.922 108.800 0.073 0.000 2.430 230 G HA2 0.627 4.587 3.960 -0.001 0.000 0.300 230 G HA3 0.627 4.587 3.960 -0.001 0.000 0.300 230 G C -1.476 173.464 174.900 0.065 0.000 1.330 230 G CA 0.072 45.236 45.100 0.108 0.000 0.813 230 G HN 1.153 nan 8.290 nan 0.000 0.487 231 A N -0.469 122.421 122.820 0.118 0.000 2.455 231 A HA 0.793 5.112 4.320 -0.001 0.000 0.300 231 A C -0.854 176.818 177.584 0.148 0.000 1.040 231 A CA -0.532 51.576 52.037 0.118 0.000 0.697 231 A CB 1.078 20.179 19.000 0.169 0.000 1.265 231 A HN 0.817 nan 8.150 nan 0.000 0.407 232 I N 1.343 121.947 120.570 0.057 0.000 2.437 232 I HA 0.609 4.778 4.170 -0.001 0.000 0.298 232 I C 0.437 176.657 176.117 0.170 0.000 0.984 232 I CA -0.435 60.897 61.300 0.053 0.000 1.214 232 I CB 1.992 40.022 38.000 0.049 0.000 1.365 232 I HN 0.562 nan 8.210 nan 0.000 0.469 233 S N 2.747 118.562 115.700 0.192 0.000 2.540 233 S HA 0.768 5.238 4.470 -0.001 0.000 0.275 233 S C 0.037 174.789 174.600 0.253 0.000 1.123 233 S CA -0.088 58.275 58.200 0.272 0.000 0.907 233 S CB 1.788 65.294 63.200 0.510 0.000 1.081 233 S HN 0.879 nan 8.310 nan 0.000 0.476 234 G N 1.805 110.742 108.800 0.229 0.000 2.645 234 G HA2 0.079 4.038 3.960 -0.001 0.000 0.210 234 G HA3 0.079 4.038 3.960 -0.001 0.000 0.210 234 G C 1.389 176.406 174.900 0.196 0.000 1.304 234 G CA 0.672 45.976 45.100 0.341 0.000 0.556 234 G HN 1.055 nan 8.290 nan 0.000 1.003 235 S N 2.218 117.970 115.700 0.087 0.000 2.412 235 S HA -0.288 4.182 4.470 -0.001 0.000 0.246 235 S C 2.581 177.178 174.600 -0.006 0.000 1.073 235 S CA 2.640 60.848 58.200 0.014 0.000 1.186 235 S CB -1.182 62.001 63.200 -0.027 0.000 1.084 235 S HN 1.069 nan 8.310 nan 0.000 0.434 236 A N 2.506 125.299 122.820 -0.045 0.000 1.851 236 A HA -0.036 4.284 4.320 -0.001 0.000 0.216 236 A C 2.364 179.892 177.584 -0.092 0.000 1.195 236 A CA 1.845 53.794 52.037 -0.147 0.000 0.622 236 A CB -0.939 17.853 19.000 -0.346 0.000 0.831 236 A HN 0.556 nan 8.150 nan 0.000 0.444 237 I N 0.086 120.652 120.570 -0.006 0.000 2.194 237 I HA -0.215 3.955 4.170 -0.001 0.000 0.246 237 I C 2.452 178.590 176.117 0.035 0.000 1.093 237 I CA 1.544 62.878 61.300 0.056 0.000 1.355 237 I CB -1.494 36.577 38.000 0.118 0.000 1.046 237 I HN 0.172 nan 8.210 nan 0.000 0.413 238 V N 0.783 120.724 119.914 0.044 0.000 2.379 238 V HA -0.197 3.923 4.120 -0.001 0.000 0.245 238 V C 2.518 178.621 176.094 0.015 0.000 1.044 238 V CA 1.389 63.711 62.300 0.038 0.000 1.036 238 V CB -0.755 31.109 31.823 0.069 0.000 0.664 238 V HN 0.343 nan 8.190 nan 0.000 0.453 239 K N 0.078 120.477 120.400 -0.001 0.000 2.074 239 K HA -0.195 4.124 4.320 -0.001 0.000 0.209 239 K C 2.031 178.625 176.600 -0.010 0.000 1.048 239 K CA 1.955 58.235 56.287 -0.012 0.000 0.926 239 K CB -0.399 32.082 32.500 -0.033 0.000 0.713 239 K HN 0.431 nan 8.250 nan 0.000 0.444 240 I N 0.825 121.388 120.570 -0.011 0.000 2.226 240 I HA -0.287 3.882 4.170 -0.001 0.000 0.245 240 I C 2.173 178.294 176.117 0.007 0.000 1.100 240 I CA 1.240 62.540 61.300 -0.001 0.000 1.374 240 I CB -0.338 37.667 38.000 0.008 0.000 1.057 240 I HN 0.143 nan 8.210 nan 0.000 0.413 241 I N 0.540 121.115 120.570 0.009 0.000 2.394 241 I HA -0.259 3.910 4.170 -0.001 0.000 0.251 241 I C 2.658 178.779 176.117 0.006 0.000 1.136 241 I CA 1.352 62.657 61.300 0.008 0.000 1.425 241 I CB -0.408 37.595 38.000 0.004 0.000 1.079 241 I HN 0.355 nan 8.210 nan 0.000 0.425 242 E N 1.749 121.953 120.200 0.006 0.000 2.072 242 E HA -0.193 4.156 4.350 -0.001 0.000 0.190 242 E C 2.040 178.642 176.600 0.004 0.000 0.982 242 E CA 0.977 57.381 56.400 0.006 0.000 0.803 242 E CB 0.203 29.906 29.700 0.006 0.000 0.755 242 E HN 0.448 nan 8.360 nan 0.000 0.453 243 K N 0.451 120.852 120.400 0.002 0.000 1.967 243 K HA -0.073 4.247 4.320 -0.001 0.000 0.212 243 K C 1.512 178.114 176.600 0.004 0.000 1.044 243 K CA 1.638 57.926 56.287 0.002 0.000 0.942 243 K CB -0.233 32.267 32.500 -0.000 0.000 0.726 243 K HN 0.029 nan 8.250 nan 0.000 0.440 244 N N 1.302 120.006 118.700 0.006 0.000 2.413 244 N HA 0.051 4.791 4.740 -0.001 0.000 0.207 244 N C 0.986 176.501 175.510 0.008 0.000 1.206 244 N CA -0.067 52.988 53.050 0.008 0.000 0.832 244 N CB 0.077 38.570 38.487 0.012 0.000 1.037 244 N HN 0.101 nan 8.380 nan 0.000 0.467 245 L N -0.177 121.050 121.223 0.007 0.000 2.191 245 L HA -0.105 4.234 4.340 -0.001 0.000 0.212 245 L C 1.996 178.870 176.870 0.006 0.000 1.103 245 L CA 0.791 55.635 54.840 0.006 0.000 0.769 245 L CB -0.032 42.030 42.059 0.006 0.000 0.908 245 L HN 0.299 nan 8.230 nan 0.000 0.438 246 A N -1.349 121.475 122.820 0.006 0.000 2.072 246 A HA -0.003 4.316 4.320 -0.001 0.000 0.216 246 A C 1.331 178.919 177.584 0.006 0.000 1.156 246 A CA 0.820 52.861 52.037 0.006 0.000 0.701 246 A CB -0.166 18.838 19.000 0.005 0.000 0.816 246 A HN 0.457 nan 8.150 nan 0.000 0.458 247 S N -0.492 115.212 115.700 0.007 0.000 2.468 247 S HA 0.452 4.922 4.470 -0.001 0.000 0.190 247 S C -2.196 172.409 174.600 0.009 0.000 1.445 247 S CA -1.218 56.987 58.200 0.008 0.000 1.084 247 S CB 0.895 64.100 63.200 0.008 0.000 1.175 247 S HN 0.096 nan 8.310 nan 0.000 0.484 248 P HA -0.131 nan 4.420 nan 0.000 0.215 248 P C 1.550 178.856 177.300 0.010 0.000 1.153 248 P CA 1.122 64.227 63.100 0.008 0.000 0.853 248 P CB 0.150 31.855 31.700 0.007 0.000 0.788 249 K N -0.527 119.879 120.400 0.010 0.000 2.147 249 K HA -0.134 4.186 4.320 -0.001 0.000 0.205 249 K C 2.072 178.680 176.600 0.014 0.000 1.049 249 K CA 1.430 57.724 56.287 0.012 0.000 0.936 249 K CB -0.547 31.959 32.500 0.010 0.000 0.722 249 K HN 0.176 nan 8.250 nan 0.000 0.446 250 Q N 0.211 120.019 119.800 0.014 0.000 2.172 250 Q HA 0.046 4.386 4.340 -0.001 0.000 0.200 250 Q C 1.936 177.948 176.000 0.020 0.000 0.964 250 Q CA 0.849 56.662 55.803 0.016 0.000 0.855 250 Q CB -0.140 28.607 28.738 0.014 0.000 0.918 250 Q HN 0.250 nan 8.270 nan 0.000 0.444 251 M N -0.170 119.441 119.600 0.018 0.000 2.065 251 M HA -0.200 4.279 4.480 -0.001 0.000 0.259 251 M C 1.722 178.039 176.300 0.028 0.000 1.071 251 M CA 1.606 56.918 55.300 0.021 0.000 1.109 251 M CB -0.282 32.328 32.600 0.016 0.000 1.313 251 M HN 0.288 nan 8.290 nan 0.000 0.408 252 L N 0.248 121.485 121.223 0.023 0.000 2.051 252 L HA -0.249 4.090 4.340 -0.001 0.000 0.214 252 L C 2.747 179.636 176.870 0.032 0.000 1.076 252 L CA 1.557 56.412 54.840 0.026 0.000 0.758 252 L CB -1.111 40.959 42.059 0.019 0.000 0.890 252 L HN 0.445 nan 8.230 nan 0.000 0.433 253 A N -0.308 122.529 122.820 0.029 0.000 1.877 253 A HA -0.263 4.057 4.320 -0.001 0.000 0.216 253 A C 2.228 179.838 177.584 0.043 0.000 1.186 253 A CA 1.939 53.994 52.037 0.031 0.000 0.620 253 A CB -0.517 18.498 19.000 0.024 0.000 0.822 253 A HN 0.438 nan 8.150 nan 0.000 0.443 254 E N -0.508 119.720 120.200 0.047 0.000 2.208 254 E HA -0.041 4.309 4.350 -0.001 0.000 0.193 254 E C 1.875 178.536 176.600 0.101 0.000 0.988 254 E CA 0.414 56.853 56.400 0.065 0.000 0.828 254 E CB -0.154 29.577 29.700 0.052 0.000 0.763 254 E HN 0.636 nan 8.360 nan 0.000 0.478 255 L N 0.023 121.301 121.223 0.090 0.000 2.005 255 L HA -0.157 4.183 4.340 -0.001 0.000 0.207 255 L C 2.754 179.698 176.870 0.122 0.000 1.072 255 L CA 1.289 56.201 54.840 0.119 0.000 0.744 255 L CB -0.363 41.745 42.059 0.081 0.000 0.895 255 L HN 0.090 nan 8.230 nan 0.000 0.433 256 R N -0.256 120.290 120.500 0.076 0.000 2.103 256 R HA -0.175 4.165 4.340 -0.001 0.000 0.242 256 R C 2.439 178.768 176.300 0.048 0.000 1.142 256 R CA 1.898 58.030 56.100 0.054 0.000 0.960 256 R CB -0.086 30.235 30.300 0.035 0.000 0.858 256 R HN 0.304 nan 8.270 nan 0.000 0.439 257 S N 0.255 115.990 115.700 0.059 0.000 2.351 257 S HA -0.193 4.277 4.470 -0.001 0.000 0.220 257 S C 1.558 176.192 174.600 0.058 0.000 1.035 257 S CA 1.565 59.795 58.200 0.051 0.000 1.031 257 S CB -0.564 62.676 63.200 0.068 0.000 0.928 257 S HN 0.411 nan 8.310 nan 0.000 0.433 258 F N 2.306 122.263 119.950 0.012 0.000 2.134 258 F HA -0.139 4.388 4.527 -0.001 0.000 0.299 258 F C 2.171 177.965 175.800 -0.009 0.000 1.097 258 F CA 0.967 58.967 58.000 0.000 0.000 1.264 258 F CB -0.236 38.785 39.000 0.034 0.000 1.001 258 F HN -0.048 nan 8.300 nan 0.000 0.479 259 V N -0.452 119.473 119.914 0.019 0.000 2.295 259 V HA -0.305 3.815 4.120 -0.001 0.000 0.246 259 V C 2.373 178.361 176.094 -0.176 0.000 1.049 259 V CA 2.119 64.435 62.300 0.026 0.000 1.024 259 V CB -0.998 30.944 31.823 0.199 0.000 0.648 259 V HN 0.338 nan 8.190 nan 0.000 0.447 260 S N 0.466 116.094 115.700 -0.121 0.000 2.370 260 S HA -0.183 4.286 4.470 -0.001 0.000 0.226 260 S C 2.192 176.653 174.600 -0.231 0.000 1.033 260 S CA 1.466 59.588 58.200 -0.130 0.000 1.011 260 S CB -0.513 62.645 63.200 -0.069 0.000 0.852 260 S HN 0.662 nan 8.310 nan 0.000 0.457 261 A N 0.785 123.414 122.820 -0.317 0.000 1.930 261 A HA 0.016 4.336 4.320 -0.001 0.000 0.217 261 A C 2.094 179.333 177.584 -0.575 0.000 1.175 261 A CA 1.591 53.410 52.037 -0.363 0.000 0.627 261 A CB -0.452 18.377 19.000 -0.285 0.000 0.815 261 A HN 0.450 nan 8.150 nan 0.000 0.443 262 M N -0.892 118.097 119.600 -1.019 0.000 2.216 262 M HA 0.090 4.570 4.480 -0.001 0.000 0.264 262 M C 1.889 177.703 176.300 -0.809 0.000 1.080 262 M CA 1.844 56.426 55.300 -1.196 0.000 1.153 262 M CB -0.123 31.210 32.600 -2.112 0.000 1.356 262 M HN 0.192 nan 8.290 nan 0.000 0.432 263 K N 0.603 120.613 120.400 -0.649 0.000 2.097 263 K HA 0.045 4.364 4.320 -0.001 0.000 0.206 263 K C 1.746 178.227 176.600 -0.199 0.000 1.049 263 K CA 1.821 57.939 56.287 -0.280 0.000 0.933 263 K CB -0.826 31.626 32.500 -0.080 0.000 0.717 263 K HN 0.374 nan 8.250 nan 0.000 0.442 264 A N 0.262 122.954 122.820 -0.213 0.000 1.978 264 A HA -0.049 4.270 4.320 -0.001 0.000 0.220 264 A C 2.204 179.705 177.584 -0.138 0.000 1.170 264 A CA 1.918 53.868 52.037 -0.146 0.000 0.636 264 A CB -0.779 18.138 19.000 -0.138 0.000 0.810 264 A HN 0.400 nan 8.150 nan 0.000 0.448 265 A N -0.558 122.149 122.820 -0.188 0.000 2.208 265 A HA 0.233 4.552 4.320 -0.001 0.000 0.209 265 A C 1.465 178.984 177.584 -0.108 0.000 1.161 265 A CA 0.748 52.700 52.037 -0.141 0.000 0.782 265 A CB -0.415 18.487 19.000 -0.163 0.000 0.816 265 A HN 0.324 nan 8.150 nan 0.000 0.477 266 S N 1.941 117.575 115.700 -0.109 0.000 3.305 266 S HA 0.143 4.612 4.470 -0.001 0.000 0.248 266 S C 0.225 174.812 174.600 -0.022 0.000 1.288 266 S CA -0.080 58.089 58.200 -0.053 0.000 1.249 266 S CB -0.730 62.452 63.200 -0.029 0.000 1.116 266 S HN 0.691 nan 8.310 nan 0.000 0.465 267 R N -0.191 120.293 120.500 -0.027 0.000 2.566 267 R HA 0.858 5.197 4.340 -0.001 0.000 0.271 267 R C -1.030 175.259 176.300 -0.018 0.000 1.071 267 R CA -0.743 55.348 56.100 -0.015 0.000 0.915 267 R CB 0.391 30.681 30.300 -0.015 0.000 1.228 267 R HN 0.112 nan 8.270 nan 0.000 0.449 268 A N 0.000 122.812 122.820 -0.013 0.000 2.254 268 A HA 0.000 4.319 4.320 -0.001 0.000 0.244 268 A CA 0.000 52.028 52.037 -0.015 0.000 0.836 268 A CB 0.000 18.988 19.000 -0.020 0.000 0.831 268 A HN 0.000 nan 8.150 nan 0.000 0.486