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 2ebd_1_B DATA FIRST_RESID 2 DATA SEQUENCE GTKIIGTGVY LPKNVLTNFD LEKIVDTSDE WITTRTGIKE RRIAKEETIT DATA SEQUENCE YMATQAAKEA LREANLSPEE LDLIILATLT PQKRFPSTAC LVQAQLKAKG DATA SEQUENCE VYAFDISAAC SGFIYALDIA DSFIKSGKAK NVLVIGAEKL SEAVDWEDRS DATA SEQUENCE TCVLFGDGAG AVVVTRSEDK SDILATRMYA EGSLEELLHA DNCGYIRMKG DATA SEQUENCE RELFKVAVRS MEEVCREVLE KAGVKPEEVS LVIPHQANVR IINALAEKLN DATA SEQUENCE IPKEKVFVNI QKYGNTSAAS IPIALHEAIK EGKVKRGDLI LMTAMGGGLT DATA SEQUENCE WGAVLLRY 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 2 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.925 3.960 -0.058 0.000 0.244 2 G C 0.000 174.892 174.900 -0.014 0.000 0.946 2 G CA 0.000 45.092 45.100 -0.013 0.000 0.502 3 T N 1.772 116.321 114.554 -0.009 0.000 2.750 3 T HA 0.413 4.728 4.350 -0.058 0.000 0.286 3 T C 0.109 174.802 174.700 -0.013 0.000 0.911 3 T CA 0.554 62.650 62.100 -0.006 0.000 1.130 3 T CB 0.238 69.106 68.868 -0.001 0.000 0.873 3 T HN 0.546 nan 8.240 nan 0.000 0.536 4 K N 4.008 124.393 120.400 -0.025 0.000 2.270 4 K HA 0.479 4.765 4.320 -0.058 0.000 0.255 4 K C -0.644 175.932 176.600 -0.040 0.000 0.936 4 K CA -0.843 55.413 56.287 -0.052 0.000 0.809 4 K CB 1.107 33.558 32.500 -0.081 0.000 1.131 4 K HN 0.468 nan 8.250 nan 0.000 0.427 5 I N 6.858 127.403 120.570 -0.042 0.000 2.322 5 I HA 0.107 4.243 4.170 -0.058 0.000 0.292 5 I C 1.012 177.107 176.117 -0.037 0.000 1.060 5 I CA -0.078 61.237 61.300 0.025 0.000 1.309 5 I CB 0.613 38.716 38.000 0.171 0.000 1.415 5 I HN 0.634 nan 8.210 nan 0.000 0.492 6 I N 2.612 123.179 120.570 -0.006 0.000 4.082 6 I HA 0.568 4.704 4.170 -0.058 0.000 0.337 6 I C 0.592 176.727 176.117 0.030 0.000 1.352 6 I CA -0.214 61.077 61.300 -0.015 0.000 1.097 6 I CB 0.418 38.404 38.000 -0.024 0.000 1.048 6 I HN 0.522 nan 8.210 nan 0.000 0.393 7 G N 1.084 109.922 108.800 0.064 0.000 2.691 7 G HA2 0.518 4.444 3.960 -0.058 0.000 0.298 7 G HA3 0.518 4.444 3.960 -0.058 0.000 0.298 7 G C -0.975 173.982 174.900 0.095 0.000 1.471 7 G CA -0.026 45.120 45.100 0.077 0.000 0.912 7 G HN 0.199 nan 8.290 nan 0.000 0.553 8 T N -1.553 113.074 114.554 0.121 0.000 2.896 8 T HA 0.947 5.263 4.350 -0.058 0.000 0.297 8 T C 0.008 174.660 174.700 -0.079 0.000 1.108 8 T CA -0.266 61.892 62.100 0.096 0.000 1.004 8 T CB 2.271 71.275 68.868 0.227 0.000 1.159 8 T HN 2.082 nan 8.240 nan 0.000 0.499 9 G N -0.131 108.460 108.800 -0.347 0.000 2.632 9 G HA2 0.707 4.632 3.960 -0.058 0.000 0.292 9 G HA3 0.707 4.632 3.960 -0.058 0.000 0.292 9 G C -1.091 173.501 174.900 -0.513 0.000 1.465 9 G CA -0.161 44.564 45.100 -0.624 0.000 0.824 9 G HN 1.781 nan 8.290 nan 0.000 0.509 10 V N -1.863 117.777 119.914 -0.456 0.000 3.182 10 V HA 0.943 5.028 4.120 -0.058 0.000 0.308 10 V C -1.701 174.345 176.094 -0.080 0.000 1.240 10 V CA -1.364 60.797 62.300 -0.231 0.000 1.063 10 V CB 1.819 33.513 31.823 -0.215 0.000 1.076 10 V HN 1.520 nan 8.190 nan 0.000 0.446 11 Y N 0.862 121.067 120.300 -0.157 0.000 2.399 11 Y HA 0.819 5.330 4.550 -0.064 0.000 0.327 11 Y C -1.711 174.132 175.900 -0.096 0.000 1.111 11 Y CA -0.761 57.273 58.100 -0.109 0.000 1.047 11 Y CB 1.848 40.242 38.460 -0.109 0.000 1.259 11 Y HN 0.872 nan 8.280 nan 0.000 0.434 12 L N 8.157 128.899 121.223 -0.803 0.000 2.408 12 L HA 0.635 4.940 4.340 -0.058 0.000 0.268 12 L C -2.469 174.059 176.870 -0.569 0.000 0.986 12 L CA -2.003 52.548 54.840 -0.481 0.000 0.820 12 L CB 2.449 44.292 42.059 -0.361 0.000 1.303 12 L HN 0.510 nan 8.230 nan 0.000 0.411 13 P HA 0.072 nan 4.420 nan 0.000 0.270 13 P C -0.240 177.036 177.300 -0.040 0.000 1.223 13 P CA -0.444 62.654 63.100 -0.003 0.000 0.785 13 P CB 0.541 32.312 31.700 0.118 0.000 0.923 14 K N 0.539 120.941 120.400 0.004 0.000 2.400 14 K HA 0.084 4.370 4.320 -0.058 0.000 0.194 14 K C 0.000 176.619 176.600 0.032 0.000 1.033 14 K CA 0.329 56.622 56.287 0.010 0.000 1.021 14 K CB -0.113 32.398 32.500 0.018 0.000 0.808 14 K HN 0.239 nan 8.250 nan 0.000 0.505 15 N N 2.163 120.888 118.700 0.041 0.000 2.475 15 N HA 0.055 4.760 4.740 -0.058 0.000 0.267 15 N C -0.909 174.632 175.510 0.051 0.000 1.169 15 N CA 0.017 53.090 53.050 0.039 0.000 0.947 15 N CB 1.685 40.192 38.487 0.034 0.000 1.061 15 N HN -0.070 nan 8.380 nan 0.000 0.466 16 V N 3.176 123.119 119.914 0.048 0.000 2.398 16 V HA 0.246 4.332 4.120 -0.058 0.000 0.286 16 V C 0.089 176.216 176.094 0.055 0.000 1.026 16 V CA -0.865 61.471 62.300 0.060 0.000 0.868 16 V CB 1.604 33.461 31.823 0.057 0.000 0.982 16 V HN 0.422 nan 8.190 nan 0.000 0.443 17 L N 6.525 127.788 121.223 0.067 0.000 2.283 17 L HA 0.552 4.857 4.340 -0.058 0.000 0.281 17 L C 0.666 177.573 176.870 0.062 0.000 1.033 17 L CA 0.330 55.207 54.840 0.062 0.000 0.848 17 L CB 1.062 43.172 42.059 0.086 0.000 1.226 17 L HN 0.897 nan 8.230 nan 0.000 0.429 18 T N 0.236 114.826 114.554 0.060 0.000 2.816 18 T HA 0.258 4.573 4.350 -0.058 0.000 0.282 18 T C 1.059 175.744 174.700 -0.026 0.000 0.993 18 T CA -0.558 61.564 62.100 0.037 0.000 0.994 18 T CB 0.617 69.563 68.868 0.129 0.000 1.025 18 T HN 0.511 nan 8.240 nan 0.000 0.529 19 N N -0.155 118.433 118.700 -0.186 0.000 2.381 19 N HA 0.029 4.735 4.740 -0.058 0.000 0.182 19 N C 1.169 176.507 175.510 -0.287 0.000 1.025 19 N CA 0.645 53.533 53.050 -0.270 0.000 0.888 19 N CB -0.581 37.656 38.487 -0.417 0.000 0.965 19 N HN 0.594 nan 8.380 nan 0.000 0.438 20 F N 1.272 121.240 119.950 0.030 0.000 2.293 20 F HA 0.025 4.519 4.527 -0.055 0.000 0.297 20 F C 1.992 177.805 175.800 0.021 0.000 1.089 20 F CA 0.478 58.492 58.000 0.023 0.000 1.377 20 F CB -0.261 38.747 39.000 0.014 0.000 1.051 20 F HN -0.055 nan 8.300 nan 0.000 0.511 21 D N 0.423 120.921 120.400 0.163 0.000 2.117 21 D HA -0.121 4.485 4.640 -0.058 0.000 0.198 21 D C 2.478 178.820 176.300 0.070 0.000 0.982 21 D CA 1.071 55.128 54.000 0.096 0.000 0.828 21 D CB -0.516 40.320 40.800 0.060 0.000 0.967 21 D HN 0.244 nan 8.370 nan 0.000 0.464 22 L N 1.013 122.274 121.223 0.063 0.000 2.083 22 L HA -0.167 4.139 4.340 -0.058 0.000 0.209 22 L C 2.275 179.182 176.870 0.061 0.000 1.083 22 L CA 1.124 56.008 54.840 0.073 0.000 0.752 22 L CB -0.360 41.743 42.059 0.074 0.000 0.899 22 L HN 0.013 nan 8.230 nan 0.000 0.433 23 E N 0.109 120.344 120.200 0.057 0.000 2.204 23 E HA -0.220 4.095 4.350 -0.058 0.000 0.195 23 E C 1.840 178.473 176.600 0.056 0.000 0.990 23 E CA 0.910 57.345 56.400 0.059 0.000 0.821 23 E CB 0.016 29.774 29.700 0.097 0.000 0.750 23 E HN 0.484 nan 8.360 nan 0.000 0.477 24 K N 0.413 120.850 120.400 0.061 0.000 2.400 24 K HA 0.048 4.333 4.320 -0.058 0.000 0.194 24 K C 1.978 178.597 176.600 0.032 0.000 1.033 24 K CA 0.520 56.834 56.287 0.044 0.000 1.021 24 K CB 0.273 32.799 32.500 0.043 0.000 0.808 24 K HN 0.295 nan 8.250 nan 0.000 0.505 25 I N -3.122 117.472 120.570 0.040 0.000 4.323 25 I HA 0.127 4.263 4.170 -0.058 0.000 0.328 25 I C 0.248 176.399 176.117 0.057 0.000 1.310 25 I CA -0.579 60.747 61.300 0.044 0.000 1.186 25 I CB 0.805 38.833 38.000 0.048 0.000 1.130 25 I HN -0.244 nan 8.210 nan 0.000 0.411 26 V N -1.770 118.174 119.914 0.050 0.000 3.159 26 V HA 0.503 4.588 4.120 -0.058 0.000 0.308 26 V C -1.118 174.972 176.094 -0.006 0.000 1.190 26 V CA -0.688 61.629 62.300 0.028 0.000 1.037 26 V CB 1.794 33.644 31.823 0.045 0.000 1.060 26 V HN 0.094 nan 8.190 nan 0.000 0.437 27 D N 1.760 122.136 120.400 -0.041 0.000 2.600 27 D HA 0.453 5.058 4.640 -0.058 0.000 0.226 27 D C -0.004 176.222 176.300 -0.123 0.000 1.119 27 D CA 0.833 54.790 54.000 -0.071 0.000 1.051 27 D CB -0.185 40.564 40.800 -0.085 0.000 1.106 27 D HN 0.970 nan 8.370 nan 0.000 0.491 28 T N 0.198 114.703 114.554 -0.082 0.000 2.838 28 T HA 0.712 5.027 4.350 -0.058 0.000 0.292 28 T C -1.201 173.489 174.700 -0.017 0.000 1.113 28 T CA -0.558 61.484 62.100 -0.097 0.000 1.008 28 T CB 1.176 70.017 68.868 -0.045 0.000 1.259 28 T HN 0.213 nan 8.240 nan 0.000 0.520 29 S N 0.435 116.159 115.700 0.040 0.000 2.588 29 S HA 0.408 4.843 4.470 -0.058 0.000 0.275 29 S C 0.424 175.053 174.600 0.047 0.000 1.130 29 S CA -0.497 57.737 58.200 0.057 0.000 0.855 29 S CB 1.630 64.877 63.200 0.079 0.000 1.116 29 S HN 0.750 nan 8.310 nan 0.000 0.472 30 D N 0.896 121.264 120.400 -0.053 0.000 2.123 30 D HA -0.196 4.409 4.640 -0.058 0.000 0.196 30 D C 1.578 177.846 176.300 -0.053 0.000 0.992 30 D CA 2.099 55.991 54.000 -0.181 0.000 0.833 30 D CB -0.040 40.538 40.800 -0.369 0.000 0.954 30 D HN 0.732 nan 8.370 nan 0.000 0.455 31 E N -0.835 119.381 120.200 0.026 0.000 2.038 31 E HA -0.173 4.143 4.350 -0.058 0.000 0.195 31 E C 1.889 178.523 176.600 0.057 0.000 1.000 31 E CA 1.372 57.798 56.400 0.043 0.000 0.803 31 E CB -0.726 29.019 29.700 0.074 0.000 0.750 31 E HN 0.526 nan 8.360 nan 0.000 0.448 32 W N 0.644 121.912 121.300 -0.053 0.000 2.354 32 W HA -0.094 4.529 4.660 -0.061 0.000 0.315 32 W C 2.048 178.529 176.519 -0.064 0.000 1.206 32 W CA 2.103 59.417 57.345 -0.052 0.000 1.290 32 W CB -0.377 29.056 29.460 -0.045 0.000 1.152 32 W HN 0.110 nan 8.180 nan 0.000 0.489 33 I N -0.477 120.192 120.570 0.165 0.000 2.099 33 I HA -0.399 3.737 4.170 -0.058 0.000 0.239 33 I C 2.356 178.399 176.117 -0.124 0.000 1.066 33 I CA 1.999 63.313 61.300 0.023 0.000 1.324 33 I CB -1.276 36.745 38.000 0.036 0.000 1.037 33 I HN -0.105 nan 8.210 nan 0.000 0.401 34 T N 0.114 114.604 114.554 -0.108 0.000 2.635 34 T HA -0.217 4.099 4.350 -0.058 0.000 0.267 34 T C 1.879 176.489 174.700 -0.151 0.000 1.040 34 T CA 2.290 64.317 62.100 -0.122 0.000 1.156 34 T CB -0.509 68.300 68.868 -0.099 0.000 0.863 34 T HN 0.392 nan 8.240 nan 0.000 0.430 35 T N 1.768 116.217 114.554 -0.175 0.000 2.788 35 T HA -0.044 4.272 4.350 -0.058 0.000 0.268 35 T C 2.064 176.594 174.700 -0.283 0.000 1.044 35 T CA 0.824 62.800 62.100 -0.206 0.000 1.139 35 T CB -0.059 68.684 68.868 -0.208 0.000 0.867 35 T HN 0.243 nan 8.240 nan 0.000 0.454 36 R N 0.716 120.959 120.500 -0.428 0.000 2.210 36 R HA 0.101 4.407 4.340 -0.058 0.000 0.203 36 R C 2.338 178.463 176.300 -0.293 0.000 1.010 36 R CA 1.378 57.184 56.100 -0.489 0.000 1.008 36 R CB -0.230 29.483 30.300 -0.978 0.000 0.923 36 R HN 0.593 nan 8.270 nan 0.000 0.469 37 T N -5.446 108.971 114.554 -0.229 0.000 2.993 37 T HA 0.200 4.516 4.350 -0.058 0.000 0.260 37 T C 1.289 175.910 174.700 -0.132 0.000 0.939 37 T CA 0.677 62.683 62.100 -0.156 0.000 0.886 37 T CB 0.900 69.678 68.868 -0.151 0.000 1.209 37 T HN 0.252 nan 8.240 nan 0.000 0.518 38 G N 1.883 110.603 108.800 -0.134 0.000 2.162 38 G HA2 -0.203 3.723 3.960 -0.058 0.000 0.260 38 G HA3 -0.203 3.723 3.960 -0.058 0.000 0.260 38 G C 0.008 174.837 174.900 -0.118 0.000 0.976 38 G CA 0.288 45.317 45.100 -0.120 0.000 0.655 38 G HN 0.713 nan 8.290 nan 0.000 0.533 39 I N 0.042 120.542 120.570 -0.116 0.000 2.396 39 I HA 0.388 4.523 4.170 -0.058 0.000 0.292 39 I C 1.150 177.205 176.117 -0.102 0.000 0.999 39 I CA -0.622 60.616 61.300 -0.104 0.000 1.310 39 I CB 1.404 39.349 38.000 -0.093 0.000 1.404 39 I HN -0.141 nan 8.210 nan 0.000 0.496 40 K N 3.883 124.224 120.400 -0.098 0.000 2.424 40 K HA 0.333 4.619 4.320 -0.058 0.000 0.200 40 K C 0.012 176.568 176.600 -0.074 0.000 1.279 40 K CA 0.541 56.766 56.287 -0.102 0.000 0.918 40 K CB 0.854 33.300 32.500 -0.091 0.000 1.287 40 K HN 0.605 nan 8.250 nan 0.000 0.502 41 E N 0.651 120.818 120.200 -0.055 0.000 2.429 41 E HA 0.484 4.800 4.350 -0.058 0.000 0.276 41 E C -1.149 175.468 176.600 0.029 0.000 0.953 41 E CA -0.780 55.614 56.400 -0.010 0.000 0.787 41 E CB 2.396 32.090 29.700 -0.011 0.000 1.307 41 E HN -0.089 nan 8.360 nan 0.000 0.458 42 R N 0.395 120.946 120.500 0.086 0.000 2.739 42 R HA 0.515 4.820 4.340 -0.058 0.000 0.271 42 R C -1.032 175.364 176.300 0.160 0.000 1.010 42 R CA -1.095 55.096 56.100 0.151 0.000 0.897 42 R CB 1.250 31.648 30.300 0.162 0.000 1.236 42 R HN 0.198 nan 8.270 nan 0.000 0.466 43 R N 1.319 121.930 120.500 0.185 0.000 2.540 43 R HA 0.528 4.834 4.340 -0.058 0.000 0.287 43 R C -0.419 175.965 176.300 0.139 0.000 0.980 43 R CA -0.723 55.461 56.100 0.139 0.000 0.966 43 R CB 0.913 31.278 30.300 0.109 0.000 1.106 43 R HN 0.483 nan 8.270 nan 0.000 0.480 44 I N 1.406 122.044 120.570 0.114 0.000 2.466 44 I HA 0.320 4.456 4.170 -0.058 0.000 0.289 44 I C 0.155 176.334 176.117 0.103 0.000 1.026 44 I CA -1.164 60.207 61.300 0.119 0.000 1.078 44 I CB 1.610 39.657 38.000 0.079 0.000 1.249 44 I HN 0.568 nan 8.210 nan 0.000 0.429 45 A N 6.542 129.435 122.820 0.122 0.000 2.409 45 A HA 0.446 4.731 4.320 -0.058 0.000 0.267 45 A C 0.777 178.407 177.584 0.077 0.000 1.127 45 A CA -0.084 52.026 52.037 0.121 0.000 0.795 45 A CB 0.581 19.663 19.000 0.138 0.000 1.061 45 A HN 0.707 nan 8.150 nan 0.000 0.502 46 K N 1.501 121.935 120.400 0.057 0.000 2.267 46 K HA 0.090 4.375 4.320 -0.058 0.000 0.213 46 K C 1.238 177.841 176.600 0.006 0.000 1.060 46 K CA 1.197 57.498 56.287 0.023 0.000 0.935 46 K CB -0.128 32.378 32.500 0.010 0.000 1.096 46 K HN 0.828 nan 8.250 nan 0.000 0.468 47 E N 1.104 121.299 120.200 -0.009 0.000 2.415 47 E HA 0.013 4.329 4.350 -0.058 0.000 0.197 47 E C -0.437 176.109 176.600 -0.090 0.000 1.007 47 E CA 0.108 56.476 56.400 -0.054 0.000 0.890 47 E CB 0.425 30.077 29.700 -0.080 0.000 0.891 47 E HN 0.239 nan 8.360 nan 0.000 0.496 48 E N 1.794 121.966 120.200 -0.047 0.000 2.338 48 E HA 0.066 4.382 4.350 -0.058 0.000 0.272 48 E C 0.026 176.642 176.600 0.027 0.000 1.029 48 E CA -0.068 56.308 56.400 -0.040 0.000 0.872 48 E CB 0.939 30.717 29.700 0.130 0.000 1.015 48 E HN 0.025 nan 8.360 nan 0.000 0.417 49 T N -0.536 114.038 114.554 0.033 0.000 2.881 49 T HA 0.269 4.584 4.350 -0.058 0.000 0.278 49 T C 1.195 175.932 174.700 0.063 0.000 0.982 49 T CA -0.823 61.301 62.100 0.041 0.000 0.989 49 T CB 0.769 69.653 68.868 0.027 0.000 1.058 49 T HN 0.557 nan 8.240 nan 0.000 0.529 50 I N 0.322 120.917 120.570 0.042 0.000 2.286 50 I HA -0.177 3.959 4.170 -0.058 0.000 0.248 50 I C 2.173 178.296 176.117 0.010 0.000 1.115 50 I CA 1.510 62.830 61.300 0.032 0.000 1.392 50 I CB -0.440 37.574 38.000 0.023 0.000 1.065 50 I HN 0.815 nan 8.210 nan 0.000 0.418 51 T N 0.204 114.765 114.554 0.012 0.000 2.746 51 T HA -0.266 4.049 4.350 -0.058 0.000 0.267 51 T C 1.608 176.288 174.700 -0.033 0.000 1.039 51 T CA 1.913 64.008 62.100 -0.008 0.000 1.142 51 T CB -0.555 68.315 68.868 0.004 0.000 0.866 51 T HN 0.504 nan 8.240 nan 0.000 0.444 52 Y N 1.718 121.942 120.300 -0.126 0.000 2.114 52 Y HA -0.144 4.370 4.550 -0.060 0.000 0.284 52 Y C 2.344 178.049 175.900 -0.325 0.000 1.143 52 Y CA 1.404 59.382 58.100 -0.203 0.000 1.135 52 Y CB -0.423 37.911 38.460 -0.210 0.000 0.980 52 Y HN 0.128 nan 8.280 nan 0.000 0.499 53 M N -0.453 118.983 119.600 -0.274 0.000 2.117 53 M HA -0.214 4.231 4.480 -0.058 0.000 0.262 53 M C 2.486 178.645 176.300 -0.235 0.000 1.065 53 M CA 1.718 56.796 55.300 -0.369 0.000 1.114 53 M CB -0.732 31.878 32.600 0.016 0.000 1.361 53 M HN 0.427 nan 8.290 nan 0.000 0.408 54 A N 0.112 122.847 122.820 -0.143 0.000 1.877 54 A HA -0.155 4.130 4.320 -0.058 0.000 0.216 54 A C 2.223 179.713 177.584 -0.156 0.000 1.186 54 A CA 2.319 54.292 52.037 -0.107 0.000 0.620 54 A CB -1.212 17.746 19.000 -0.070 0.000 0.822 54 A HN 0.458 nan 8.150 nan 0.000 0.443 55 T N -0.070 114.355 114.554 -0.216 0.000 2.720 55 T HA -0.156 4.159 4.350 -0.058 0.000 0.268 55 T C 2.115 176.652 174.700 -0.271 0.000 1.037 55 T CA 1.618 63.581 62.100 -0.228 0.000 1.144 55 T CB -0.250 68.472 68.868 -0.244 0.000 0.864 55 T HN 0.447 nan 8.240 nan 0.000 0.444 56 Q N 0.716 120.261 119.800 -0.424 0.000 2.124 56 Q HA 0.064 4.370 4.340 -0.058 0.000 0.202 56 Q C 2.678 178.596 176.000 -0.136 0.000 0.977 56 Q CA 1.505 57.109 55.803 -0.330 0.000 0.850 56 Q CB -0.796 27.648 28.738 -0.490 0.000 0.901 56 Q HN 0.584 nan 8.270 nan 0.000 0.429 57 A N 1.038 123.794 122.820 -0.108 0.000 1.898 57 A HA -0.054 4.231 4.320 -0.058 0.000 0.216 57 A C 2.341 179.861 177.584 -0.106 0.000 1.181 57 A CA 1.899 53.883 52.037 -0.089 0.000 0.620 57 A CB -0.709 18.246 19.000 -0.074 0.000 0.819 57 A HN 0.354 nan 8.150 nan 0.000 0.442 58 A N -0.138 122.622 122.820 -0.101 0.000 1.902 58 A HA -0.179 4.107 4.320 -0.058 0.000 0.217 58 A C 2.116 179.655 177.584 -0.076 0.000 1.181 58 A CA 1.847 53.834 52.037 -0.083 0.000 0.623 58 A CB -0.472 18.477 19.000 -0.085 0.000 0.818 58 A HN 0.531 nan 8.150 nan 0.000 0.443 59 K N -0.672 119.676 120.400 -0.087 0.000 2.063 59 K HA -0.213 4.072 4.320 -0.058 0.000 0.208 59 K C 2.156 178.727 176.600 -0.048 0.000 1.048 59 K CA 1.657 57.904 56.287 -0.067 0.000 0.928 59 K CB -0.149 32.305 32.500 -0.077 0.000 0.713 59 K HN 0.739 nan 8.250 nan 0.000 0.442 60 E N 0.665 120.831 120.200 -0.057 0.000 2.047 60 E HA -0.187 4.129 4.350 -0.058 0.000 0.191 60 E C 1.962 178.541 176.600 -0.035 0.000 0.987 60 E CA 1.044 57.418 56.400 -0.043 0.000 0.799 60 E CB -0.052 29.601 29.700 -0.078 0.000 0.752 60 E HN 0.299 nan 8.360 nan 0.000 0.449 61 A N 1.081 123.866 122.820 -0.059 0.000 1.908 61 A HA -0.176 4.110 4.320 -0.058 0.000 0.218 61 A C 2.219 179.798 177.584 -0.008 0.000 1.181 61 A CA 1.349 53.368 52.037 -0.029 0.000 0.627 61 A CB -0.727 18.251 19.000 -0.037 0.000 0.818 61 A HN 0.334 nan 8.150 nan 0.000 0.445 62 L N -1.100 120.111 121.223 -0.020 0.000 2.046 62 L HA -0.188 4.118 4.340 -0.058 0.000 0.208 62 L C 2.903 179.770 176.870 -0.004 0.000 1.077 62 L CA 1.392 56.224 54.840 -0.015 0.000 0.747 62 L CB -0.458 41.586 42.059 -0.024 0.000 0.896 62 L HN 0.360 nan 8.230 nan 0.000 0.432 63 R N -0.275 120.223 120.500 -0.003 0.000 2.073 63 R HA -0.140 4.166 4.340 -0.058 0.000 0.234 63 R C 2.171 178.482 176.300 0.018 0.000 1.134 63 R CA 1.094 57.198 56.100 0.007 0.000 0.952 63 R CB -0.357 29.948 30.300 0.009 0.000 0.850 63 R HN 0.360 nan 8.270 nan 0.000 0.433 64 E N 0.696 120.914 120.200 0.029 0.000 2.118 64 E HA -0.156 4.160 4.350 -0.058 0.000 0.195 64 E C 1.769 178.389 176.600 0.034 0.000 0.992 64 E CA 1.382 57.810 56.400 0.046 0.000 0.804 64 E CB -0.073 29.674 29.700 0.078 0.000 0.741 64 E HN 0.338 nan 8.360 nan 0.000 0.458 65 A N 1.054 123.888 122.820 0.023 0.000 2.208 65 A HA -0.059 4.227 4.320 -0.058 0.000 0.209 65 A C 0.838 178.426 177.584 0.006 0.000 1.161 65 A CA 0.593 52.637 52.037 0.013 0.000 0.782 65 A CB -0.334 18.671 19.000 0.008 0.000 0.816 65 A HN 0.295 nan 8.150 nan 0.000 0.477 66 N N -1.859 116.845 118.700 0.007 0.000 2.725 66 N HA -0.160 4.546 4.740 -0.058 0.000 0.251 66 N C -0.847 174.663 175.510 -0.000 0.000 1.031 66 N CA 0.751 53.803 53.050 0.004 0.000 0.720 66 N CB -1.575 36.914 38.487 0.004 0.000 0.930 66 N HN 0.412 nan 8.380 nan 0.000 0.543 67 L N 0.446 121.667 121.223 -0.003 0.000 2.408 67 L HA 0.648 4.953 4.340 -0.058 0.000 0.268 67 L C -0.018 176.847 176.870 -0.008 0.000 0.986 67 L CA -0.537 54.299 54.840 -0.006 0.000 0.820 67 L CB 1.779 43.833 42.059 -0.008 0.000 1.303 67 L HN 0.270 nan 8.230 nan 0.000 0.411 68 S N 3.394 119.090 115.700 -0.008 0.000 2.601 68 S HA 0.501 4.936 4.470 -0.058 0.000 0.271 68 S C -2.048 172.545 174.600 -0.013 0.000 1.305 68 S CA -0.978 57.217 58.200 -0.009 0.000 1.022 68 S CB 0.954 64.151 63.200 -0.006 0.000 0.940 68 S HN 0.597 nan 8.310 nan 0.000 0.525 69 P HA -0.142 nan 4.420 nan 0.000 0.216 69 P C 0.854 178.145 177.300 -0.016 0.000 1.154 69 P CA 1.330 64.418 63.100 -0.021 0.000 0.865 69 P CB -0.002 31.685 31.700 -0.022 0.000 0.789 70 E N -0.801 119.394 120.200 -0.010 0.000 2.516 70 E HA -0.101 4.215 4.350 -0.058 0.000 0.199 70 E C 1.012 177.610 176.600 -0.002 0.000 1.069 70 E CA 0.338 56.736 56.400 -0.004 0.000 0.876 70 E CB -0.260 29.439 29.700 -0.002 0.000 0.843 70 E HN 0.472 nan 8.360 nan 0.000 0.530 71 E N 0.122 120.319 120.200 -0.005 0.000 2.463 71 E HA 0.103 4.418 4.350 -0.058 0.000 0.193 71 E C -0.075 176.521 176.600 -0.006 0.000 1.041 71 E CA -0.145 56.254 56.400 -0.003 0.000 0.879 71 E CB 0.488 30.185 29.700 -0.004 0.000 0.997 71 E HN 0.169 nan 8.360 nan 0.000 0.478 72 L N 1.234 122.450 121.223 -0.011 0.000 2.375 72 L HA 0.138 4.443 4.340 -0.058 0.000 0.271 72 L C 0.882 177.747 176.870 -0.009 0.000 1.107 72 L CA -0.266 54.561 54.840 -0.022 0.000 0.806 72 L CB 0.931 42.967 42.059 -0.040 0.000 1.146 72 L HN -0.026 nan 8.230 nan 0.000 0.447 73 D N 1.490 121.882 120.400 -0.013 0.000 2.388 73 D HA 0.206 4.811 4.640 -0.058 0.000 0.208 73 D C -0.226 176.078 176.300 0.007 0.000 1.035 73 D CA 0.588 54.602 54.000 0.023 0.000 0.875 73 D CB 1.132 41.957 40.800 0.042 0.000 0.984 73 D HN 0.139 nan 8.370 nan 0.000 0.508 74 L N 0.194 121.349 121.223 -0.112 0.000 2.556 74 L HA 0.434 4.740 4.340 -0.058 0.000 0.257 74 L C -2.118 174.561 176.870 -0.319 0.000 0.955 74 L CA -0.589 54.080 54.840 -0.285 0.000 0.850 74 L CB 2.406 44.135 42.059 -0.550 0.000 1.398 74 L HN -0.241 nan 8.230 nan 0.000 0.412 75 I N 4.977 125.304 120.570 -0.405 0.000 2.447 75 I HA 0.511 4.646 4.170 -0.058 0.000 0.287 75 I C -0.988 174.775 176.117 -0.590 0.000 1.023 75 I CA -0.399 60.682 61.300 -0.365 0.000 1.083 75 I CB 1.877 39.743 38.000 -0.223 0.000 1.245 75 I HN 0.449 nan 8.210 nan 0.000 0.434 76 I N 7.104 127.355 120.570 -0.531 0.000 2.436 76 I HA 0.458 4.593 4.170 -0.058 0.000 0.289 76 I C -0.896 175.040 176.117 -0.302 0.000 1.010 76 I CA -0.587 60.338 61.300 -0.624 0.000 1.098 76 I CB 2.322 39.966 38.000 -0.593 0.000 1.266 76 I HN 0.391 nan 8.210 nan 0.000 0.434 77 L N 6.189 127.279 121.223 -0.222 0.000 2.356 77 L HA 0.842 5.148 4.340 -0.058 0.000 0.277 77 L C -0.528 176.326 176.870 -0.026 0.000 0.996 77 L CA -0.336 54.451 54.840 -0.088 0.000 0.822 77 L CB 1.539 43.556 42.059 -0.070 0.000 1.256 77 L HN 0.734 nan 8.230 nan 0.000 0.413 78 A N 3.489 126.315 122.820 0.011 0.000 2.271 78 A HA 0.749 5.034 4.320 -0.058 0.000 0.317 78 A C -0.417 177.183 177.584 0.026 0.000 1.245 78 A CA -0.306 51.749 52.037 0.031 0.000 0.857 78 A CB 1.421 20.449 19.000 0.048 0.000 1.175 78 A HN 0.669 nan 8.150 nan 0.000 0.512 79 T N 1.104 115.667 114.554 0.016 0.000 2.802 79 T HA 0.455 4.771 4.350 -0.058 0.000 0.311 79 T C -0.456 174.242 174.700 -0.003 0.000 1.405 79 T CA -0.108 61.996 62.100 0.007 0.000 1.016 79 T CB 0.828 69.702 68.868 0.011 0.000 1.352 79 T HN 1.257 nan 8.240 nan 0.000 0.498 80 L N 0.865 122.078 121.223 -0.016 0.000 3.016 80 L HA 0.547 4.852 4.340 -0.058 0.000 0.267 80 L C 0.801 177.653 176.870 -0.029 0.000 1.182 80 L CA -0.015 54.808 54.840 -0.027 0.000 0.997 80 L CB 0.180 42.208 42.059 -0.051 0.000 1.354 80 L HN 0.649 nan 8.230 nan 0.000 0.569 81 T N -1.875 112.669 114.554 -0.016 0.000 3.532 81 T HA 0.487 4.803 4.350 -0.058 0.000 0.241 81 T C -2.633 172.068 174.700 0.001 0.000 1.238 81 T CA -1.441 60.651 62.100 -0.013 0.000 1.405 81 T CB 0.033 68.897 68.868 -0.007 0.000 0.971 81 T HN 0.054 nan 8.240 nan 0.000 0.640 82 P HA 0.078 nan 4.420 nan 0.000 0.267 82 P C 0.767 178.072 177.300 0.010 0.000 1.200 82 P CA -0.003 63.106 63.100 0.014 0.000 0.772 82 P CB 1.251 32.967 31.700 0.027 0.000 0.855 83 Q N 2.500 122.305 119.800 0.009 0.000 2.061 83 Q HA -0.162 4.144 4.340 -0.058 0.000 0.204 83 Q C 0.778 176.773 176.000 -0.008 0.000 0.984 83 Q CA 1.789 57.592 55.803 0.000 0.000 0.846 83 Q CB 0.008 28.744 28.738 -0.003 0.000 0.902 83 Q HN 0.572 nan 8.270 nan 0.000 0.421 84 K N -2.948 117.449 120.400 -0.004 0.000 2.507 84 K HA 0.287 4.572 4.320 -0.058 0.000 0.284 84 K C 0.240 176.854 176.600 0.024 0.000 1.038 84 K CA -0.692 55.586 56.287 -0.016 0.000 0.903 84 K CB 0.472 32.931 32.500 -0.068 0.000 1.531 84 K HN -0.079 nan 8.250 nan 0.000 0.430 85 R N -0.246 120.276 120.500 0.036 0.000 2.091 85 R HA -0.075 4.231 4.340 -0.058 0.000 0.238 85 R C -0.193 176.289 176.300 0.304 0.000 1.136 85 R CA 2.236 58.431 56.100 0.159 0.000 0.959 85 R CB -0.177 30.255 30.300 0.220 0.000 0.856 85 R HN 0.533 nan 8.270 nan 0.000 0.437 86 F N -2.714 117.244 119.950 0.013 0.000 2.746 86 F HA 0.472 4.962 4.527 -0.062 0.000 0.311 86 F C -2.994 172.815 175.800 0.015 0.000 1.135 86 F CA -2.662 55.349 58.000 0.018 0.000 0.954 86 F CB 0.286 39.298 39.000 0.020 0.000 1.276 86 F HN -0.145 nan 8.300 nan 0.000 0.440 87 P HA 0.197 nan 4.420 nan 0.000 0.271 87 P C -0.244 177.135 177.300 0.132 0.000 1.233 87 P CA -0.135 63.069 63.100 0.173 0.000 0.789 87 P CB 0.905 32.665 31.700 0.100 0.000 0.951 88 S N -0.344 115.441 115.700 0.142 0.000 2.576 88 S HA 0.017 4.453 4.470 -0.058 0.000 0.272 88 S C 1.246 175.883 174.600 0.061 0.000 1.352 88 S CA 0.052 58.317 58.200 0.108 0.000 1.021 88 S CB -0.412 62.862 63.200 0.124 0.000 0.887 88 S HN 0.504 nan 8.310 nan 0.000 0.542 89 T N 1.741 116.320 114.554 0.042 0.000 2.915 89 T HA 0.024 4.339 4.350 -0.058 0.000 0.269 89 T C 2.096 176.795 174.700 -0.001 0.000 1.071 89 T CA 1.120 63.229 62.100 0.015 0.000 1.132 89 T CB -0.707 68.166 68.868 0.010 0.000 0.878 89 T HN 0.804 nan 8.240 nan 0.000 0.479 90 A N 0.499 123.317 122.820 -0.003 0.000 1.933 90 A HA -0.115 4.170 4.320 -0.058 0.000 0.218 90 A C 2.644 180.215 177.584 -0.021 0.000 1.175 90 A CA 1.278 53.291 52.037 -0.040 0.000 0.628 90 A CB -1.241 17.710 19.000 -0.081 0.000 0.814 90 A HN 0.610 nan 8.150 nan 0.000 0.444 91 C N -0.792 118.519 119.300 0.017 0.000 2.446 91 C HA -0.005 4.420 4.460 -0.058 0.000 0.277 91 C C 2.656 177.652 174.990 0.010 0.000 1.275 91 C CA 0.928 59.962 59.018 0.028 0.000 1.727 91 C CB -1.421 26.355 27.740 0.060 0.000 2.010 91 C HN 0.631 nan 8.230 nan 0.000 0.486 92 L N 0.208 121.435 121.223 0.006 0.000 2.046 92 L HA -0.131 4.174 4.340 -0.058 0.000 0.208 92 L C 2.553 179.414 176.870 -0.016 0.000 1.077 92 L CA 1.228 56.066 54.840 -0.004 0.000 0.747 92 L CB -0.839 41.216 42.059 -0.005 0.000 0.896 92 L HN 0.193 nan 8.230 nan 0.000 0.432 93 V N -0.355 119.543 119.914 -0.027 0.000 2.343 93 V HA -0.305 3.781 4.120 -0.058 0.000 0.247 93 V C 2.538 178.606 176.094 -0.043 0.000 1.051 93 V CA 1.771 64.044 62.300 -0.045 0.000 1.036 93 V CB -0.591 31.197 31.823 -0.059 0.000 0.654 93 V HN 0.542 nan 8.190 nan 0.000 0.451 94 Q N 0.056 119.836 119.800 -0.034 0.000 2.096 94 Q HA -0.253 4.052 4.340 -0.058 0.000 0.204 94 Q C 2.272 178.261 176.000 -0.019 0.000 0.982 94 Q CA 2.220 58.006 55.803 -0.028 0.000 0.850 94 Q CB -0.212 28.517 28.738 -0.015 0.000 0.901 94 Q HN 0.632 nan 8.270 nan 0.000 0.422 95 A N 0.706 123.519 122.820 -0.013 0.000 1.877 95 A HA -0.195 4.090 4.320 -0.058 0.000 0.216 95 A C 1.991 179.566 177.584 -0.014 0.000 1.186 95 A CA 1.376 53.408 52.037 -0.009 0.000 0.620 95 A CB -0.469 18.528 19.000 -0.004 0.000 0.822 95 A HN 0.392 nan 8.150 nan 0.000 0.443 96 Q N -0.281 119.507 119.800 -0.021 0.000 2.170 96 Q HA -0.030 4.276 4.340 -0.058 0.000 0.203 96 Q C 1.958 177.937 176.000 -0.035 0.000 0.976 96 Q CA 1.037 56.824 55.803 -0.026 0.000 0.858 96 Q CB -0.408 28.307 28.738 -0.037 0.000 0.907 96 Q HN 0.724 nan 8.270 nan 0.000 0.433 97 L N 0.000 121.200 121.223 -0.039 0.000 2.418 97 L HA 0.016 4.322 4.340 -0.058 0.000 0.218 97 L C 0.518 177.372 176.870 -0.027 0.000 1.125 97 L CA 0.223 55.039 54.840 -0.040 0.000 0.835 97 L CB 0.005 42.036 42.059 -0.046 0.000 0.953 97 L HN 0.171 nan 8.230 nan 0.000 0.454 98 K N -0.614 119.774 120.400 -0.019 0.000 3.230 98 K HA -0.180 4.106 4.320 -0.058 0.000 0.285 98 K C 0.391 176.984 176.600 -0.011 0.000 1.196 98 K CA 0.435 56.715 56.287 -0.012 0.000 0.838 98 K CB -1.644 30.850 32.500 -0.010 0.000 1.262 98 K HN 0.332 nan 8.250 nan 0.000 0.492 99 A N 1.947 124.759 122.820 -0.014 0.000 3.063 99 A HA 0.095 4.380 4.320 -0.058 0.000 0.263 99 A C 0.220 177.804 177.584 -0.002 0.000 1.736 99 A CA -0.043 51.988 52.037 -0.011 0.000 1.408 99 A CB -0.161 18.827 19.000 -0.020 0.000 1.108 99 A HN 0.193 nan 8.150 nan 0.000 0.621 100 K N 0.373 120.773 120.400 0.001 0.000 2.491 100 K HA 0.201 4.487 4.320 -0.058 0.000 0.279 100 K C 1.335 177.942 176.600 0.012 0.000 1.026 100 K CA 0.989 57.280 56.287 0.006 0.000 1.070 100 K CB 0.208 32.711 32.500 0.005 0.000 0.887 100 K HN 1.042 nan 8.250 nan 0.000 0.481 101 G N 1.455 110.265 108.800 0.017 0.000 2.184 101 G HA2 -0.278 3.647 3.960 -0.058 0.000 0.264 101 G HA3 -0.278 3.647 3.960 -0.058 0.000 0.264 101 G C 0.260 175.183 174.900 0.037 0.000 0.975 101 G CA 0.162 45.276 45.100 0.022 0.000 0.642 101 G HN 0.450 nan 8.290 nan 0.000 0.536 102 V N 2.111 122.048 119.914 0.039 0.000 2.521 102 V HA 0.231 4.316 4.120 -0.058 0.000 0.286 102 V C 1.064 177.227 176.094 0.115 0.000 1.034 102 V CA -0.860 61.476 62.300 0.060 0.000 1.045 102 V CB 0.527 32.363 31.823 0.021 0.000 0.974 102 V HN 0.312 nan 8.190 nan 0.000 0.480 103 Y N 4.780 125.070 120.300 -0.017 0.000 2.881 103 Y HA 0.272 4.790 4.550 -0.053 0.000 0.335 103 Y C 0.330 176.200 175.900 -0.050 0.000 1.263 103 Y CA 0.137 58.238 58.100 0.002 0.000 1.572 103 Y CB -0.307 38.154 38.460 0.001 0.000 1.237 103 Y HN 0.803 nan 8.280 nan 0.000 0.568 104 A N 7.756 130.745 122.820 0.282 0.000 2.566 104 A HA 0.752 5.038 4.320 -0.058 0.000 0.297 104 A C -1.764 175.893 177.584 0.121 0.000 1.059 104 A CA -0.406 51.616 52.037 -0.026 0.000 0.691 104 A CB 0.903 19.887 19.000 -0.027 0.000 1.282 104 A HN 0.925 nan 8.150 nan 0.000 0.401 105 F N -0.592 119.330 119.950 -0.047 0.000 2.741 105 F HA 0.777 5.265 4.527 -0.066 0.000 0.311 105 F C -1.468 174.313 175.800 -0.031 0.000 1.149 105 F CA -1.122 56.870 58.000 -0.013 0.000 0.930 105 F CB 0.688 39.694 39.000 0.010 0.000 1.312 105 F HN 0.356 nan 8.300 nan 0.000 0.450 106 D N 1.821 122.381 120.400 0.266 0.000 2.217 106 D HA 0.698 5.304 4.640 -0.058 0.000 0.248 106 D C -0.407 176.048 176.300 0.258 0.000 1.008 106 D CA -0.082 54.014 54.000 0.160 0.000 0.914 106 D CB 2.249 43.112 40.800 0.104 0.000 1.182 106 D HN 0.838 nan 8.370 nan 0.000 0.451 107 I N -2.843 117.831 120.570 0.173 0.000 2.828 107 I HA 0.638 4.774 4.170 -0.058 0.000 0.302 107 I C -0.905 175.268 176.117 0.093 0.000 1.101 107 I CA -0.724 60.678 61.300 0.169 0.000 1.031 107 I CB 2.371 40.497 38.000 0.209 0.000 1.231 107 I HN -0.022 nan 8.210 nan 0.000 0.427 108 S N 3.668 119.414 115.700 0.077 0.000 2.498 108 S HA 0.804 5.240 4.470 -0.058 0.000 0.317 108 S C 0.179 174.778 174.600 -0.002 0.000 1.090 108 S CA -0.197 58.021 58.200 0.030 0.000 1.089 108 S CB 1.542 64.760 63.200 0.030 0.000 0.997 108 S HN 0.944 nan 8.310 nan 0.000 0.470 109 A N 1.828 124.594 122.820 -0.090 0.000 2.474 109 A HA 0.742 5.027 4.320 -0.058 0.000 0.249 109 A C 0.774 178.211 177.584 -0.245 0.000 0.891 109 A CA 0.349 52.227 52.037 -0.265 0.000 1.135 109 A CB -0.840 17.778 19.000 -0.636 0.000 1.191 109 A HN 1.678 nan 8.150 nan 0.000 0.471 110 A N -0.854 121.889 122.820 -0.128 0.000 5.395 110 A HA -0.410 3.876 4.320 -0.058 0.000 0.332 110 A C 1.843 179.343 177.584 -0.140 0.000 1.754 110 A CA 1.774 53.748 52.037 -0.105 0.000 0.716 110 A CB -2.120 16.836 19.000 -0.074 0.000 1.411 110 A HN 1.534 nan 8.150 nan 0.000 0.398 111 C N -0.457 118.749 119.300 -0.158 0.000 2.409 111 C HA 0.097 4.522 4.460 -0.058 0.000 0.284 111 C C 2.703 177.527 174.990 -0.277 0.000 1.354 111 C CA 1.338 60.177 59.018 -0.297 0.000 1.787 111 C CB -1.550 25.957 27.740 -0.389 0.000 1.900 111 C HN 0.691 nan 8.230 nan 0.000 0.520 112 S N 0.649 116.208 115.700 -0.234 0.000 2.631 112 S HA 0.154 4.590 4.470 -0.058 0.000 0.217 112 S C 1.933 176.388 174.600 -0.242 0.000 0.958 112 S CA 0.539 58.601 58.200 -0.230 0.000 0.920 112 S CB -0.121 62.843 63.200 -0.393 0.000 0.776 112 S HN 0.760 nan 8.310 nan 0.000 0.517 113 G N 1.723 110.421 108.800 -0.171 0.000 2.529 113 G HA2 -0.287 3.638 3.960 -0.058 0.000 0.219 113 G HA3 -0.287 3.638 3.960 -0.058 0.000 0.219 113 G C 1.123 176.058 174.900 0.058 0.000 1.177 113 G CA 0.931 45.992 45.100 -0.064 0.000 0.773 113 G HN 0.547 nan 8.290 nan 0.000 0.573 114 F N 2.434 122.372 119.950 -0.021 0.000 2.102 114 F HA -0.065 4.409 4.527 -0.089 0.000 0.298 114 F C 2.631 178.467 175.800 0.060 0.000 1.105 114 F CA 1.739 59.749 58.000 0.016 0.000 1.239 114 F CB -0.298 38.710 39.000 0.014 0.000 0.991 114 F HN 0.262 nan 8.300 nan 0.000 0.474 115 I N -2.512 118.090 120.570 0.054 0.000 2.394 115 I HA -0.252 3.884 4.170 -0.058 0.000 0.251 115 I C 1.969 178.108 176.117 0.038 0.000 1.136 115 I CA 1.287 62.586 61.300 -0.003 0.000 1.425 115 I CB -1.211 36.881 38.000 0.153 0.000 1.079 115 I HN 0.059 nan 8.210 nan 0.000 0.425 116 Y N 2.135 122.371 120.300 -0.106 0.000 2.163 116 Y HA -0.069 4.478 4.550 -0.005 0.000 0.288 116 Y C 2.961 178.792 175.900 -0.116 0.000 1.136 116 Y CA 1.092 59.139 58.100 -0.088 0.000 1.147 116 Y CB -0.922 37.511 38.460 -0.045 0.000 0.987 116 Y HN 0.226 nan 8.280 nan 0.000 0.509 117 A N -0.593 122.232 122.820 0.009 0.000 1.933 117 A HA -0.168 4.117 4.320 -0.058 0.000 0.218 117 A C 2.216 179.672 177.584 -0.212 0.000 1.175 117 A CA 1.599 53.576 52.037 -0.101 0.000 0.628 117 A CB -1.059 17.855 19.000 -0.142 0.000 0.814 117 A HN 0.404 nan 8.150 nan 0.000 0.444 118 L N 0.110 121.107 121.223 -0.377 0.000 2.093 118 L HA -0.110 4.195 4.340 -0.058 0.000 0.208 118 L C 1.845 178.614 176.870 -0.168 0.000 1.085 118 L CA 2.570 57.196 54.840 -0.357 0.000 0.755 118 L CB -0.601 41.141 42.059 -0.529 0.000 0.904 118 L HN 0.454 nan 8.230 nan 0.000 0.435 119 D N -0.637 119.683 120.400 -0.133 0.000 2.117 119 D HA -0.191 4.414 4.640 -0.058 0.000 0.198 119 D C 2.174 178.445 176.300 -0.047 0.000 0.982 119 D CA 1.580 55.523 54.000 -0.094 0.000 0.828 119 D CB -0.066 40.654 40.800 -0.134 0.000 0.967 119 D HN 0.461 nan 8.370 nan 0.000 0.464 120 I N 0.418 120.977 120.570 -0.017 0.000 2.179 120 I HA -0.236 3.900 4.170 -0.058 0.000 0.242 120 I C 2.509 178.733 176.117 0.178 0.000 1.088 120 I CA 1.022 62.385 61.300 0.106 0.000 1.357 120 I CB -0.392 37.697 38.000 0.149 0.000 1.051 120 I HN 0.025 nan 8.210 nan 0.000 0.409 121 A N 0.617 123.451 122.820 0.023 0.000 1.892 121 A HA -0.343 3.942 4.320 -0.058 0.000 0.218 121 A C 1.996 179.625 177.584 0.074 0.000 1.188 121 A CA 2.543 54.577 52.037 -0.005 0.000 0.631 121 A CB -0.884 18.055 19.000 -0.101 0.000 0.822 121 A HN 0.488 nan 8.150 nan 0.000 0.447 122 D N -0.698 119.718 120.400 0.026 0.000 2.149 122 D HA -0.102 4.503 4.640 -0.058 0.000 0.198 122 D C 2.071 178.395 176.300 0.040 0.000 0.990 122 D CA 1.646 55.658 54.000 0.020 0.000 0.839 122 D CB -0.049 40.742 40.800 -0.015 0.000 0.948 122 D HN 0.350 nan 8.370 nan 0.000 0.460 123 S N -1.007 114.726 115.700 0.055 0.000 2.382 123 S HA -0.092 4.343 4.470 -0.058 0.000 0.228 123 S C 1.655 176.241 174.600 -0.024 0.000 1.027 123 S CA 0.582 58.779 58.200 -0.005 0.000 0.991 123 S CB -0.401 62.774 63.200 -0.042 0.000 0.823 123 S HN 0.301 nan 8.310 nan 0.000 0.469 124 F N 1.334 121.273 119.950 -0.019 0.000 2.186 124 F HA 0.082 4.574 4.527 -0.057 0.000 0.299 124 F C 1.995 177.792 175.800 -0.004 0.000 1.090 124 F CA 0.659 58.658 58.000 -0.001 0.000 1.307 124 F CB -0.389 38.611 39.000 -0.000 0.000 1.019 124 F HN 0.152 nan 8.300 nan 0.000 0.489 125 I N -0.440 120.226 120.570 0.160 0.000 2.286 125 I HA -0.236 3.900 4.170 -0.058 0.000 0.245 125 I C 2.257 178.395 176.117 0.036 0.000 1.104 125 I CA 0.977 62.325 61.300 0.081 0.000 1.397 125 I CB -0.318 37.712 38.000 0.049 0.000 1.072 125 I HN -0.055 nan 8.210 nan 0.000 0.417 126 K N 0.741 121.150 120.400 0.016 0.000 2.148 126 K HA -0.074 4.212 4.320 -0.058 0.000 0.204 126 K C 2.073 178.659 176.600 -0.025 0.000 1.050 126 K CA 1.608 57.889 56.287 -0.009 0.000 0.942 126 K CB -0.448 32.039 32.500 -0.021 0.000 0.724 126 K HN 0.397 nan 8.250 nan 0.000 0.446 127 S N -0.697 114.977 115.700 -0.043 0.000 2.603 127 S HA 0.123 4.559 4.470 -0.058 0.000 0.220 127 S C 1.301 175.881 174.600 -0.033 0.000 0.967 127 S CA 0.502 58.664 58.200 -0.063 0.000 0.920 127 S CB -0.020 63.101 63.200 -0.131 0.000 0.773 127 S HN 0.369 nan 8.310 nan 0.000 0.529 128 G N 1.633 110.432 108.800 -0.003 0.000 2.160 128 G HA2 -0.301 3.625 3.960 -0.058 0.000 0.251 128 G HA3 -0.301 3.625 3.960 -0.058 0.000 0.251 128 G C 0.594 175.517 174.900 0.038 0.000 1.008 128 G CA 0.624 45.734 45.100 0.017 0.000 0.724 128 G HN 0.582 nan 8.290 nan 0.000 0.514 129 K N -0.342 120.094 120.400 0.060 0.000 2.379 129 K HA 0.554 4.839 4.320 -0.058 0.000 0.194 129 K C 1.009 177.737 176.600 0.213 0.000 1.031 129 K CA 0.919 57.278 56.287 0.120 0.000 1.037 129 K CB 0.579 33.133 32.500 0.089 0.000 0.824 129 K HN 0.784 nan 8.250 nan 0.000 0.516 130 A N 0.592 123.530 122.820 0.197 0.000 2.572 130 A HA 0.367 4.652 4.320 -0.058 0.000 0.295 130 A C -0.250 177.389 177.584 0.092 0.000 1.072 130 A CA -0.686 51.449 52.037 0.163 0.000 0.691 130 A CB 1.743 20.858 19.000 0.192 0.000 1.291 130 A HN 0.005 nan 8.150 nan 0.000 0.404 131 K N 0.335 120.768 120.400 0.056 0.000 2.325 131 K HA 0.173 4.459 4.320 -0.058 0.000 0.203 131 K C -0.261 176.346 176.600 0.013 0.000 1.128 131 K CA 0.556 56.861 56.287 0.031 0.000 0.931 131 K CB 0.219 32.733 32.500 0.024 0.000 1.125 131 K HN 0.771 nan 8.250 nan 0.000 0.487 132 N N 0.854 119.556 118.700 0.003 0.000 2.443 132 N HA 0.270 4.975 4.740 -0.058 0.000 0.269 132 N C -1.791 173.693 175.510 -0.043 0.000 0.985 132 N CA -0.660 52.380 53.050 -0.016 0.000 0.921 132 N CB 2.543 41.021 38.487 -0.014 0.000 1.195 132 N HN -0.164 nan 8.380 nan 0.000 0.492 133 V N 2.372 122.250 119.914 -0.060 0.000 2.588 133 V HA 0.392 4.477 4.120 -0.058 0.000 0.304 133 V C -0.682 175.351 176.094 -0.103 0.000 1.042 133 V CA -0.866 61.365 62.300 -0.114 0.000 0.877 133 V CB 1.798 33.535 31.823 -0.142 0.000 0.996 133 V HN 0.456 nan 8.190 nan 0.000 0.425 134 L N 6.321 127.465 121.223 -0.131 0.000 2.272 134 L HA 0.722 5.028 4.340 -0.058 0.000 0.289 134 L C -0.569 176.225 176.870 -0.127 0.000 1.032 134 L CA 0.163 54.943 54.840 -0.100 0.000 0.810 134 L CB 1.453 43.454 42.059 -0.096 0.000 1.205 134 L HN 0.457 nan 8.230 nan 0.000 0.422 135 V N 7.023 126.900 119.914 -0.062 0.000 2.409 135 V HA 0.523 4.609 4.120 -0.058 0.000 0.291 135 V C 0.044 176.187 176.094 0.082 0.000 1.020 135 V CA -0.383 61.885 62.300 -0.053 0.000 0.848 135 V CB 1.474 33.237 31.823 -0.101 0.000 0.990 135 V HN 0.656 nan 8.190 nan 0.000 0.430 136 I N 3.342 123.941 120.570 0.048 0.000 2.569 136 I HA 0.719 4.854 4.170 -0.058 0.000 0.296 136 I C 0.500 176.698 176.117 0.136 0.000 1.028 136 I CA -0.526 60.825 61.300 0.085 0.000 1.082 136 I CB 2.296 40.293 38.000 -0.006 0.000 1.264 136 I HN 0.707 nan 8.210 nan 0.000 0.429 137 G N 4.238 113.122 108.800 0.139 0.000 2.605 137 G HA2 0.747 4.673 3.960 -0.058 0.000 0.304 137 G HA3 0.747 4.673 3.960 -0.058 0.000 0.304 137 G C -1.112 173.808 174.900 0.033 0.000 1.333 137 G CA -0.386 44.783 45.100 0.114 0.000 0.973 137 G HN 0.762 nan 8.290 nan 0.000 0.507 138 A N 3.009 125.847 122.820 0.028 0.000 2.422 138 A HA 0.891 5.177 4.320 -0.058 0.000 0.302 138 A C -0.742 176.857 177.584 0.026 0.000 1.041 138 A CA -0.721 51.328 52.037 0.020 0.000 0.708 138 A CB 1.862 20.867 19.000 0.008 0.000 1.257 138 A HN 0.504 nan 8.150 nan 0.000 0.414 139 E N 1.212 121.435 120.200 0.038 0.000 2.321 139 E HA 0.286 4.602 4.350 -0.058 0.000 0.278 139 E C -1.378 175.258 176.600 0.061 0.000 0.902 139 E CA -0.582 55.841 56.400 0.038 0.000 0.758 139 E CB 2.510 32.231 29.700 0.036 0.000 1.213 139 E HN 0.616 nan 8.360 nan 0.000 0.426 140 K N 3.919 124.352 120.400 0.054 0.000 2.724 140 K HA 0.289 4.574 4.320 -0.058 0.000 0.198 140 K C 0.715 177.358 176.600 0.072 0.000 1.099 140 K CA -0.078 56.257 56.287 0.080 0.000 1.025 140 K CB -0.111 32.433 32.500 0.074 0.000 1.509 140 K HN 0.448 nan 8.250 nan 0.000 0.564 141 L N 0.531 121.794 121.223 0.067 0.000 2.187 141 L HA -0.205 4.100 4.340 -0.058 0.000 0.213 141 L C 2.121 179.041 176.870 0.084 0.000 1.100 141 L CA 1.381 56.227 54.840 0.011 0.000 0.765 141 L CB -0.679 41.363 42.059 -0.029 0.000 0.904 141 L HN 0.537 nan 8.230 nan 0.000 0.437 142 S N 0.417 116.250 115.700 0.222 0.000 2.420 142 S HA -0.259 4.176 4.470 -0.058 0.000 0.237 142 S C 1.655 176.487 174.600 0.386 0.000 1.023 142 S CA 1.521 59.980 58.200 0.432 0.000 0.991 142 S CB -0.517 62.933 63.200 0.416 0.000 0.792 142 S HN 0.761 nan 8.310 nan 0.000 0.488 143 E N 1.330 121.647 120.200 0.194 0.000 2.358 143 E HA 0.226 4.542 4.350 -0.058 0.000 0.195 143 E C 1.590 178.218 176.600 0.045 0.000 1.010 143 E CA 0.666 57.147 56.400 0.135 0.000 0.856 143 E CB -0.236 29.500 29.700 0.060 0.000 0.795 143 E HN 0.624 nan 8.360 nan 0.000 0.504 144 A N 1.130 123.944 122.820 -0.010 0.000 2.430 144 A HA 0.305 4.591 4.320 -0.058 0.000 0.243 144 A C 0.403 177.957 177.584 -0.050 0.000 1.254 144 A CA -0.359 51.617 52.037 -0.102 0.000 0.914 144 A CB 0.489 19.400 19.000 -0.148 0.000 0.998 144 A HN 0.096 nan 8.150 nan 0.000 0.515 145 V N 1.244 121.112 119.914 -0.076 0.000 2.539 145 V HA 0.200 4.285 4.120 -0.058 0.000 0.292 145 V C -0.364 175.553 176.094 -0.295 0.000 1.045 145 V CA -0.708 61.406 62.300 -0.311 0.000 0.945 145 V CB 1.690 33.037 31.823 -0.793 0.000 0.993 145 V HN 0.414 nan 8.190 nan 0.000 0.464 146 D N 3.255 123.466 120.400 -0.315 0.000 2.393 146 D HA 0.108 4.714 4.640 -0.058 0.000 0.232 146 D C 0.350 176.442 176.300 -0.347 0.000 1.192 146 D CA -0.283 53.463 54.000 -0.423 0.000 0.882 146 D CB 0.605 41.138 40.800 -0.445 0.000 1.038 146 D HN 0.544 nan 8.370 nan 0.000 0.499 147 W N 2.345 123.640 121.300 -0.008 0.000 2.961 147 W HA 0.067 4.694 4.660 -0.054 0.000 0.240 147 W C 1.759 178.266 176.519 -0.020 0.000 1.305 147 W CA -0.263 57.092 57.345 0.016 0.000 1.465 147 W CB 0.325 29.810 29.460 0.042 0.000 1.135 147 W HN 0.451 nan 8.180 nan 0.000 0.688 148 E N -0.220 120.022 120.200 0.070 0.000 2.371 148 E HA -0.092 4.223 4.350 -0.058 0.000 0.194 148 E C -0.060 176.531 176.600 -0.015 0.000 1.012 148 E CA 0.533 56.947 56.400 0.022 0.000 0.860 148 E CB 0.031 29.710 29.700 -0.036 0.000 0.811 148 E HN 0.057 nan 8.360 nan 0.000 0.502 149 D N 0.784 121.154 120.400 -0.050 0.000 2.412 149 D HA 0.037 4.643 4.640 -0.058 0.000 0.224 149 D C 1.088 177.365 176.300 -0.038 0.000 1.093 149 D CA -0.353 53.611 54.000 -0.061 0.000 0.850 149 D CB 0.645 41.389 40.800 -0.093 0.000 1.046 149 D HN -0.015 nan 8.370 nan 0.000 0.507 150 R N 1.740 122.218 120.500 -0.037 0.000 2.189 150 R HA -0.088 4.218 4.340 -0.058 0.000 0.223 150 R C 1.439 177.723 176.300 -0.026 0.000 1.092 150 R CA 1.242 57.320 56.100 -0.036 0.000 0.989 150 R CB -0.403 29.840 30.300 -0.095 0.000 0.876 150 R HN 0.320 nan 8.270 nan 0.000 0.457 151 S N -0.896 114.788 115.700 -0.027 0.000 2.515 151 S HA -0.067 4.368 4.470 -0.058 0.000 0.231 151 S C 1.617 176.247 174.600 0.050 0.000 0.987 151 S CA 1.182 59.403 58.200 0.035 0.000 0.936 151 S CB 0.313 63.528 63.200 0.025 0.000 0.766 151 S HN 0.456 nan 8.310 nan 0.000 0.528 152 T N -0.272 114.290 114.554 0.013 0.000 3.051 152 T HA 0.063 4.379 4.350 -0.058 0.000 0.254 152 T C 1.545 176.225 174.700 -0.032 0.000 0.916 152 T CA 0.515 62.626 62.100 0.017 0.000 0.894 152 T CB -0.565 68.374 68.868 0.118 0.000 1.251 152 T HN 0.688 nan 8.240 nan 0.000 0.517 153 C N 2.400 121.657 119.300 -0.072 0.000 2.511 153 C HA 0.352 4.778 4.460 -0.058 0.000 0.277 153 C C 2.064 177.038 174.990 -0.025 0.000 1.451 153 C CA 0.342 59.251 59.018 -0.180 0.000 1.735 153 C CB -2.037 25.567 27.740 -0.226 0.000 1.704 153 C HN 0.460 nan 8.230 nan 0.000 0.571 154 V N -2.142 117.758 119.914 -0.023 0.000 3.647 154 V HA 0.326 4.411 4.120 -0.058 0.000 0.279 154 V C 1.636 177.668 176.094 -0.103 0.000 1.314 154 V CA 0.799 63.108 62.300 0.014 0.000 1.125 154 V CB -0.694 31.164 31.823 0.058 0.000 0.907 154 V HN 0.545 nan 8.190 nan 0.000 0.434 155 L N -1.073 119.951 121.223 -0.332 0.000 2.463 155 L HA 0.437 4.742 4.340 -0.058 0.000 0.219 155 L C 0.500 177.002 176.870 -0.614 0.000 1.088 155 L CA 0.367 54.849 54.840 -0.597 0.000 0.849 155 L CB 0.053 41.505 42.059 -1.011 0.000 1.012 155 L HN 0.257 nan 8.230 nan 0.000 0.468 156 F N -0.320 119.651 119.950 0.035 0.000 2.470 156 F HA 0.705 5.210 4.527 -0.037 0.000 0.329 156 F C 0.744 176.622 175.800 0.129 0.000 1.072 156 F CA -1.012 57.026 58.000 0.064 0.000 0.989 156 F CB 1.229 40.240 39.000 0.018 0.000 1.193 156 F HN -0.235 nan 8.300 nan 0.000 0.481 157 G N 0.034 109.040 108.800 0.343 0.000 2.798 157 G HA2 0.565 4.490 3.960 -0.058 0.000 0.286 157 G HA3 0.565 4.490 3.960 -0.058 0.000 0.286 157 G C -1.973 173.061 174.900 0.224 0.000 1.389 157 G CA -0.776 44.484 45.100 0.268 0.000 0.894 157 G HN 0.404 nan 8.290 nan 0.000 0.488 158 D N -0.878 119.631 120.400 0.181 0.000 2.269 158 D HA 0.743 5.348 4.640 -0.058 0.000 0.244 158 D C 0.376 176.734 176.300 0.096 0.000 0.992 158 D CA 0.288 54.373 54.000 0.142 0.000 0.894 158 D CB 1.914 42.804 40.800 0.150 0.000 1.248 158 D HN 0.888 nan 8.370 nan 0.000 0.468 159 G N -1.071 107.778 108.800 0.082 0.000 2.328 159 G HA2 0.608 4.533 3.960 -0.058 0.000 0.295 159 G HA3 0.608 4.533 3.960 -0.058 0.000 0.295 159 G C -2.017 172.908 174.900 0.042 0.000 1.413 159 G CA -0.313 44.810 45.100 0.038 0.000 0.817 159 G HN 0.591 nan 8.290 nan 0.000 0.546 160 A N -1.071 121.762 122.820 0.022 0.000 2.486 160 A HA 1.001 5.287 4.320 -0.058 0.000 0.300 160 A C -0.070 177.480 177.584 -0.057 0.000 1.048 160 A CA 0.091 52.130 52.037 0.003 0.000 0.696 160 A CB 1.932 20.950 19.000 0.031 0.000 1.278 160 A HN 2.261 nan 8.150 nan 0.000 0.405 161 G N -0.290 108.460 108.800 -0.083 0.000 2.620 161 G HA2 0.857 4.782 3.960 -0.058 0.000 0.301 161 G HA3 0.857 4.782 3.960 -0.058 0.000 0.301 161 G C -0.747 174.088 174.900 -0.108 0.000 1.347 161 G CA 0.101 45.114 45.100 -0.145 0.000 0.971 161 G HN 1.863 nan 8.290 nan 0.000 0.488 162 A N 0.088 122.844 122.820 -0.107 0.000 2.572 162 A HA 0.927 5.213 4.320 -0.058 0.000 0.295 162 A C -0.666 176.929 177.584 0.018 0.000 1.072 162 A CA -0.311 51.717 52.037 -0.014 0.000 0.691 162 A CB 1.879 20.857 19.000 -0.037 0.000 1.291 162 A HN 2.240 nan 8.150 nan 0.000 0.404 163 V N -1.268 118.715 119.914 0.115 0.000 3.007 163 V HA 0.895 4.980 4.120 -0.058 0.000 0.311 163 V C -1.068 175.070 176.094 0.073 0.000 1.120 163 V CA -0.787 61.587 62.300 0.123 0.000 0.980 163 V CB 1.521 33.489 31.823 0.241 0.000 1.033 163 V HN 0.885 nan 8.190 nan 0.000 0.429 164 V N 4.138 124.083 119.914 0.051 0.000 2.409 164 V HA 0.671 4.756 4.120 -0.058 0.000 0.291 164 V C 0.062 176.168 176.094 0.021 0.000 1.020 164 V CA -0.172 62.138 62.300 0.016 0.000 0.848 164 V CB 1.546 33.372 31.823 0.005 0.000 0.990 164 V HN 1.124 nan 8.190 nan 0.000 0.430 165 V N 2.185 122.101 119.914 0.003 0.000 2.667 165 V HA 0.953 5.039 4.120 -0.058 0.000 0.308 165 V C -0.278 175.809 176.094 -0.011 0.000 1.048 165 V CA -0.240 62.060 62.300 0.000 0.000 0.928 165 V CB 1.831 33.654 31.823 -0.001 0.000 1.004 165 V HN 0.804 nan 8.190 nan 0.000 0.444 166 T N 1.880 116.427 114.554 -0.012 0.000 2.812 166 T HA 0.489 4.805 4.350 -0.058 0.000 0.294 166 T C -0.853 173.841 174.700 -0.009 0.000 1.159 166 T CA -0.881 61.212 62.100 -0.011 0.000 1.008 166 T CB 2.017 70.876 68.868 -0.014 0.000 1.289 166 T HN 1.081 nan 8.240 nan 0.000 0.514 167 R N 1.860 122.357 120.500 -0.004 0.000 2.202 167 R HA 0.574 4.880 4.340 -0.058 0.000 0.334 167 R C -0.165 176.128 176.300 -0.011 0.000 1.036 167 R CA -0.329 55.769 56.100 -0.004 0.000 0.878 167 R CB 0.338 30.641 30.300 0.004 0.000 1.067 167 R HN 0.713 nan 8.270 nan 0.000 0.457 168 S N 2.271 117.960 115.700 -0.018 0.000 2.664 168 S HA 0.284 4.720 4.470 -0.058 0.000 0.304 168 S C -0.043 174.545 174.600 -0.019 0.000 1.099 168 S CA -0.929 57.257 58.200 -0.024 0.000 1.003 168 S CB 1.840 65.017 63.200 -0.038 0.000 1.092 168 S HN 0.735 nan 8.310 nan 0.000 0.525 169 E N 0.862 121.051 120.200 -0.019 0.000 2.499 169 E HA 0.217 4.533 4.350 -0.058 0.000 0.207 169 E C -0.925 175.665 176.600 -0.018 0.000 1.034 169 E CA -0.274 56.117 56.400 -0.015 0.000 1.098 169 E CB 0.056 29.749 29.700 -0.012 0.000 1.148 169 E HN 0.752 nan 8.360 nan 0.000 0.447 170 D N -1.920 118.466 120.400 -0.023 0.000 2.714 170 D HA 0.156 4.762 4.640 -0.058 0.000 0.278 170 D C 0.483 176.769 176.300 -0.024 0.000 1.102 170 D CA -0.875 53.110 54.000 -0.025 0.000 1.108 170 D CB 0.601 41.381 40.800 -0.034 0.000 1.444 170 D HN -0.269 nan 8.370 nan 0.000 0.568 171 K N -0.452 119.935 120.400 -0.022 0.000 2.504 171 K HA 0.110 4.395 4.320 -0.058 0.000 0.195 171 K C 0.082 176.670 176.600 -0.020 0.000 1.036 171 K CA 0.212 56.490 56.287 -0.016 0.000 0.984 171 K CB -0.122 32.373 32.500 -0.008 0.000 0.788 171 K HN 0.221 nan 8.250 nan 0.000 0.488 172 S N 1.810 117.486 115.700 -0.040 0.000 2.533 172 S HA 0.057 4.492 4.470 -0.058 0.000 0.282 172 S C -0.288 174.295 174.600 -0.028 0.000 1.304 172 S CA -0.039 58.130 58.200 -0.052 0.000 1.063 172 S CB 0.511 63.643 63.200 -0.112 0.000 0.881 172 S HN 0.249 nan 8.310 nan 0.000 0.493 173 D N 0.896 121.291 120.400 -0.008 0.000 2.766 173 D HA 0.189 4.795 4.640 -0.058 0.000 0.244 173 D C -1.261 175.048 176.300 0.016 0.000 1.198 173 D CA -0.538 53.462 54.000 0.001 0.000 0.739 173 D CB 0.671 41.470 40.800 -0.002 0.000 1.379 173 D HN 0.352 nan 8.370 nan 0.000 0.437 174 I N 3.720 124.297 120.570 0.013 0.000 2.337 174 I HA 0.170 4.306 4.170 -0.058 0.000 0.291 174 I C 1.333 177.456 176.117 0.009 0.000 1.046 174 I CA -0.326 60.984 61.300 0.017 0.000 1.324 174 I CB 0.837 38.841 38.000 0.007 0.000 1.409 174 I HN 0.411 nan 8.210 nan 0.000 0.494 175 L N 6.457 127.689 121.223 0.015 0.000 2.095 175 L HA 0.214 4.520 4.340 -0.058 0.000 0.204 175 L C 0.907 177.779 176.870 0.003 0.000 1.080 175 L CA 0.488 55.334 54.840 0.010 0.000 0.759 175 L CB -0.263 41.806 42.059 0.018 0.000 0.914 175 L HN 0.717 nan 8.230 nan 0.000 0.439 176 A N -0.578 122.244 122.820 0.003 0.000 2.594 176 A HA 0.617 4.903 4.320 -0.058 0.000 0.296 176 A C -0.626 176.951 177.584 -0.013 0.000 1.061 176 A CA -0.230 51.802 52.037 -0.008 0.000 0.689 176 A CB 1.316 20.316 19.000 -0.000 0.000 1.280 176 A HN 0.061 nan 8.150 nan 0.000 0.406 177 T N -0.927 113.603 114.554 -0.039 0.000 2.900 177 T HA 0.855 5.170 4.350 -0.058 0.000 0.303 177 T C -0.847 173.790 174.700 -0.106 0.000 1.142 177 T CA -0.752 61.313 62.100 -0.057 0.000 1.007 177 T CB 1.960 70.783 68.868 -0.074 0.000 1.156 177 T HN 1.233 nan 8.240 nan 0.000 0.490 178 R N 1.786 122.204 120.500 -0.137 0.000 2.508 178 R HA 0.638 4.944 4.340 -0.058 0.000 0.283 178 R C -1.576 174.514 176.300 -0.351 0.000 1.120 178 R CA -0.618 55.319 56.100 -0.272 0.000 0.958 178 R CB 1.323 31.493 30.300 -0.217 0.000 1.215 178 R HN 0.736 nan 8.270 nan 0.000 0.427 179 M N 4.494 123.781 119.600 -0.523 0.000 2.393 179 M HA 0.464 4.910 4.480 -0.058 0.000 0.316 179 M C -1.181 174.685 176.300 -0.722 0.000 1.087 179 M CA -0.744 54.262 55.300 -0.491 0.000 0.937 179 M CB 1.718 33.982 32.600 -0.561 0.000 1.668 179 M HN 0.545 nan 8.290 nan 0.000 0.438 180 Y N 0.015 119.980 120.300 -0.559 0.000 2.605 180 Y HA 0.852 5.365 4.550 -0.061 0.000 0.343 180 Y C -0.269 175.169 175.900 -0.770 0.000 1.036 180 Y CA -1.138 56.457 58.100 -0.842 0.000 1.065 180 Y CB 2.203 39.723 38.460 -1.566 0.000 1.288 180 Y HN 0.780 nan 8.280 nan 0.000 0.481 181 A N 1.154 123.742 122.820 -0.386 0.000 2.574 181 A HA 0.743 5.028 4.320 -0.058 0.000 0.297 181 A C -1.785 175.830 177.584 0.052 0.000 1.062 181 A CA -0.645 51.338 52.037 -0.091 0.000 0.686 181 A CB 1.942 20.979 19.000 0.063 0.000 1.285 181 A HN 0.526 nan 8.150 nan 0.000 0.403 182 E N 0.951 121.310 120.200 0.265 0.000 2.642 182 E HA 0.467 4.782 4.350 -0.058 0.000 0.284 182 E C 0.841 177.555 176.600 0.190 0.000 1.039 182 E CA 0.236 56.799 56.400 0.271 0.000 0.777 182 E CB 0.620 30.584 29.700 0.439 0.000 1.473 182 E HN 0.822 nan 8.360 nan 0.000 0.388 183 G N 1.661 110.535 108.800 0.124 0.000 2.432 183 G HA2 -0.252 3.673 3.960 -0.058 0.000 0.219 183 G HA3 -0.252 3.673 3.960 -0.058 0.000 0.219 183 G C 1.323 176.266 174.900 0.071 0.000 1.135 183 G CA 0.948 46.102 45.100 0.090 0.000 0.767 183 G HN 0.571 nan 8.290 nan 0.000 0.550 184 S N -0.034 115.707 115.700 0.069 0.000 2.500 184 S HA 0.098 4.533 4.470 -0.058 0.000 0.239 184 S C 1.639 176.267 174.600 0.046 0.000 0.989 184 S CA 0.464 58.693 58.200 0.048 0.000 0.951 184 S CB -0.184 63.043 63.200 0.045 0.000 0.759 184 S HN 0.241 nan 8.310 nan 0.000 0.523 185 L N 1.264 122.529 121.223 0.069 0.000 2.928 185 L HA 0.333 4.639 4.340 -0.058 0.000 0.246 185 L C 2.091 179.004 176.870 0.071 0.000 1.239 185 L CA -0.020 54.858 54.840 0.064 0.000 1.035 185 L CB -0.088 42.014 42.059 0.072 0.000 1.360 185 L HN 0.413 nan 8.230 nan 0.000 0.529 186 E N 0.791 121.022 120.200 0.052 0.000 2.085 186 E HA -0.252 4.063 4.350 -0.058 0.000 0.194 186 E C 1.341 177.968 176.600 0.045 0.000 0.994 186 E CA 1.267 57.697 56.400 0.049 0.000 0.801 186 E CB 0.332 30.032 29.700 -0.000 0.000 0.743 186 E HN 0.408 nan 8.360 nan 0.000 0.453 187 E N 0.628 120.816 120.200 -0.019 0.000 2.209 187 E HA -0.172 4.144 4.350 -0.058 0.000 0.196 187 E C 2.213 178.910 176.600 0.161 0.000 0.993 187 E CA 0.672 57.063 56.400 -0.015 0.000 0.819 187 E CB -0.194 29.486 29.700 -0.034 0.000 0.745 187 E HN 0.466 nan 8.360 nan 0.000 0.477 188 L N -0.482 120.819 121.223 0.129 0.000 2.141 188 L HA -0.062 4.244 4.340 -0.058 0.000 0.209 188 L C 0.795 177.760 176.870 0.158 0.000 1.094 188 L CA 0.444 55.360 54.840 0.126 0.000 0.763 188 L CB 0.035 42.145 42.059 0.084 0.000 0.908 188 L HN 0.052 nan 8.230 nan 0.000 0.437 189 L N 0.586 121.925 121.223 0.194 0.000 2.680 189 L HA 0.372 4.678 4.340 -0.058 0.000 0.260 189 L C -0.815 176.166 176.870 0.185 0.000 0.975 189 L CA -0.243 54.688 54.840 0.152 0.000 0.920 189 L CB 0.845 42.974 42.059 0.118 0.000 1.234 189 L HN 0.122 nan 8.230 nan 0.000 0.429 190 H N 2.873 121.968 119.070 0.042 0.000 2.960 190 H HA 0.916 5.437 4.556 -0.058 0.000 0.323 190 H C -1.551 173.789 175.328 0.021 0.000 1.326 190 H CA -0.650 55.415 56.048 0.029 0.000 1.124 190 H CB 1.522 31.303 29.762 0.032 0.000 1.853 190 H HN 0.626 nan 8.280 nan 0.000 0.536 191 A N 1.234 124.053 122.820 -0.002 0.000 2.312 191 A HA 0.425 4.710 4.320 -0.058 0.000 0.326 191 A C -0.263 177.376 177.584 0.091 0.000 1.172 191 A CA -0.281 51.729 52.037 -0.046 0.000 0.821 191 A CB 0.433 19.425 19.000 -0.013 0.000 1.166 191 A HN 0.786 nan 8.150 nan 0.000 0.493 192 D N 0.737 121.170 120.400 0.056 0.000 2.425 192 D HA 0.049 4.654 4.640 -0.058 0.000 0.274 192 D C 0.596 176.962 176.300 0.111 0.000 1.242 192 D CA -0.542 53.551 54.000 0.155 0.000 1.060 192 D CB 0.179 41.062 40.800 0.138 0.000 1.112 192 D HN 0.368 nan 8.370 nan 0.000 0.561 193 N N -0.936 117.826 118.700 0.102 0.000 2.519 193 N HA -0.092 4.613 4.740 -0.058 0.000 0.186 193 N C 0.707 176.243 175.510 0.044 0.000 1.062 193 N CA 0.544 53.635 53.050 0.067 0.000 0.910 193 N CB -0.279 38.246 38.487 0.063 0.000 0.958 193 N HN 0.364 nan 8.380 nan 0.000 0.445 194 C N -1.051 118.280 119.300 0.051 0.000 3.038 194 C HA 0.389 4.815 4.460 -0.058 0.000 0.279 194 C C 1.773 176.670 174.990 -0.155 0.000 1.276 194 C CA 0.115 59.127 59.018 -0.009 0.000 1.697 194 C CB -0.273 27.526 27.740 0.098 0.000 2.032 194 C HN 0.588 nan 8.230 nan 0.000 0.636 195 G N -0.212 108.528 108.800 -0.100 0.000 2.194 195 G HA2 -0.242 3.684 3.960 -0.058 0.000 0.236 195 G HA3 -0.242 3.684 3.960 -0.058 0.000 0.236 195 G C -0.139 174.649 174.900 -0.187 0.000 0.987 195 G CA -0.250 44.756 45.100 -0.156 0.000 0.635 195 G HN 0.450 nan 8.290 nan 0.000 0.520 196 Y N 0.830 121.093 120.300 -0.062 0.000 2.425 196 Y HA 0.487 5.001 4.550 -0.059 0.000 0.331 196 Y C 1.619 177.429 175.900 -0.150 0.000 1.157 196 Y CA -0.487 57.552 58.100 -0.101 0.000 1.372 196 Y CB 0.445 38.858 38.460 -0.079 0.000 1.253 196 Y HN 0.173 nan 8.280 nan 0.000 0.536 197 I N 6.147 126.714 120.570 -0.005 0.000 2.505 197 I HA 0.070 4.206 4.170 -0.058 0.000 0.287 197 I C 0.075 176.134 176.117 -0.097 0.000 1.104 197 I CA 0.153 61.380 61.300 -0.121 0.000 1.387 197 I CB -0.072 37.777 38.000 -0.251 0.000 1.404 197 I HN 0.406 nan 8.210 nan 0.000 0.528 198 R N 8.128 128.506 120.500 -0.202 0.000 2.803 198 R HA 0.842 5.148 4.340 -0.058 0.000 0.276 198 R C -0.642 175.568 176.300 -0.150 0.000 0.978 198 R CA -0.912 55.063 56.100 -0.208 0.000 0.939 198 R CB 2.295 32.376 30.300 -0.366 0.000 1.179 198 R HN 0.758 nan 8.270 nan 0.000 0.472 199 M N -1.385 118.204 119.600 -0.019 0.000 2.643 199 M HA 0.481 4.927 4.480 -0.058 0.000 0.276 199 M C -1.414 174.936 176.300 0.083 0.000 1.200 199 M CA -0.872 54.464 55.300 0.060 0.000 0.863 199 M CB 2.533 35.189 32.600 0.092 0.000 1.711 199 M HN 0.186 nan 8.290 nan 0.000 0.492 200 K N 1.435 121.894 120.400 0.099 0.000 2.385 200 K HA 0.349 4.634 4.320 -0.058 0.000 0.229 200 K C 1.128 177.780 176.600 0.086 0.000 1.089 200 K CA -0.083 56.255 56.287 0.085 0.000 1.060 200 K CB 0.902 33.451 32.500 0.083 0.000 1.698 200 K HN 0.935 nan 8.250 nan 0.000 0.469 201 G N 1.862 110.715 108.800 0.088 0.000 2.703 201 G HA2 -0.363 3.563 3.960 -0.058 0.000 0.222 201 G HA3 -0.363 3.563 3.960 -0.058 0.000 0.222 201 G C 1.492 176.461 174.900 0.116 0.000 1.183 201 G CA 0.961 46.123 45.100 0.103 0.000 0.775 201 G HN 0.480 nan 8.290 nan 0.000 0.615 202 R N 0.031 120.574 120.500 0.071 0.000 2.092 202 R HA -0.039 4.267 4.340 -0.058 0.000 0.231 202 R C 2.636 178.987 176.300 0.084 0.000 1.119 202 R CA 1.571 57.698 56.100 0.044 0.000 0.970 202 R CB -0.102 30.195 30.300 -0.005 0.000 0.864 202 R HN 0.348 nan 8.270 nan 0.000 0.440 203 E N 0.351 120.594 120.200 0.072 0.000 2.107 203 E HA -0.157 4.158 4.350 -0.058 0.000 0.191 203 E C 1.626 178.271 176.600 0.075 0.000 0.982 203 E CA 0.657 57.094 56.400 0.063 0.000 0.809 203 E CB -0.214 29.514 29.700 0.046 0.000 0.756 203 E HN 0.177 nan 8.360 nan 0.000 0.459 204 L N -0.198 121.081 121.223 0.092 0.000 2.141 204 L HA -0.027 4.279 4.340 -0.058 0.000 0.209 204 L C 1.921 178.843 176.870 0.086 0.000 1.094 204 L CA 1.343 56.230 54.840 0.077 0.000 0.763 204 L CB -0.422 41.692 42.059 0.091 0.000 0.908 204 L HN 0.107 nan 8.230 nan 0.000 0.437 205 F N 0.477 120.418 119.950 -0.015 0.000 2.102 205 F HA -0.196 4.299 4.527 -0.054 0.000 0.298 205 F C 2.272 178.048 175.800 -0.039 0.000 1.105 205 F CA 1.875 59.859 58.000 -0.027 0.000 1.239 205 F CB -0.232 38.749 39.000 -0.032 0.000 0.991 205 F HN 0.034 nan 8.300 nan 0.000 0.474 206 K N -0.161 120.423 120.400 0.306 0.000 2.002 206 K HA -0.123 4.163 4.320 -0.058 0.000 0.209 206 K C 2.016 178.622 176.600 0.011 0.000 1.048 206 K CA 1.742 58.131 56.287 0.170 0.000 0.930 206 K CB -0.938 31.629 32.500 0.111 0.000 0.714 206 K HN 0.170 nan 8.250 nan 0.000 0.438 207 V N 1.840 121.738 119.914 -0.027 0.000 2.469 207 V HA -0.272 3.813 4.120 -0.058 0.000 0.251 207 V C 2.430 178.408 176.094 -0.192 0.000 1.064 207 V CA 1.944 64.172 62.300 -0.119 0.000 1.066 207 V CB -0.778 30.972 31.823 -0.121 0.000 0.667 207 V HN 0.378 nan 8.190 nan 0.000 0.461 208 A N 0.640 123.365 122.820 -0.158 0.000 1.883 208 A HA -0.179 4.107 4.320 -0.058 0.000 0.217 208 A C 2.442 179.910 177.584 -0.194 0.000 1.186 208 A CA 2.478 54.403 52.037 -0.187 0.000 0.624 208 A CB -0.831 18.054 19.000 -0.191 0.000 0.822 208 A HN 0.612 nan 8.150 nan 0.000 0.444 209 V N -1.607 118.191 119.914 -0.194 0.000 2.295 209 V HA -0.218 3.867 4.120 -0.058 0.000 0.246 209 V C 2.406 178.436 176.094 -0.106 0.000 1.049 209 V CA 2.474 64.687 62.300 -0.146 0.000 1.024 209 V CB -1.125 30.626 31.823 -0.120 0.000 0.648 209 V HN 0.459 nan 8.190 nan 0.000 0.447 210 R N 1.400 121.834 120.500 -0.111 0.000 2.082 210 R HA -0.114 4.191 4.340 -0.058 0.000 0.234 210 R C 2.533 178.751 176.300 -0.137 0.000 1.136 210 R CA 2.424 58.463 56.100 -0.102 0.000 0.935 210 R CB -1.282 28.954 30.300 -0.106 0.000 0.842 210 R HN 0.628 nan 8.270 nan 0.000 0.430 211 S N -0.031 115.503 115.700 -0.277 0.000 2.368 211 S HA -0.145 4.291 4.470 -0.058 0.000 0.225 211 S C 1.937 176.440 174.600 -0.162 0.000 1.030 211 S CA 1.746 59.684 58.200 -0.437 0.000 0.999 211 S CB -0.213 62.278 63.200 -1.182 0.000 0.844 211 S HN 0.318 nan 8.310 nan 0.000 0.459 212 M N 0.914 120.451 119.600 -0.105 0.000 2.132 212 M HA -0.111 4.335 4.480 -0.058 0.000 0.263 212 M C 2.401 178.749 176.300 0.080 0.000 1.065 212 M CA 1.316 56.651 55.300 0.058 0.000 1.122 212 M CB -0.412 32.205 32.600 0.027 0.000 1.365 212 M HN 0.384 nan 8.290 nan 0.000 0.411 213 E N 0.708 120.924 120.200 0.027 0.000 2.051 213 E HA -0.254 4.061 4.350 -0.058 0.000 0.192 213 E C 2.024 178.669 176.600 0.075 0.000 0.991 213 E CA 1.219 57.643 56.400 0.040 0.000 0.799 213 E CB -0.039 29.669 29.700 0.013 0.000 0.748 213 E HN 0.329 nan 8.360 nan 0.000 0.449 214 E N 0.661 120.909 120.200 0.081 0.000 2.038 214 E HA -0.166 4.150 4.350 -0.058 0.000 0.195 214 E C 2.164 178.884 176.600 0.201 0.000 1.000 214 E CA 1.201 57.674 56.400 0.121 0.000 0.803 214 E CB -0.379 29.386 29.700 0.108 0.000 0.750 214 E HN 0.261 nan 8.360 nan 0.000 0.448 215 V N 0.333 120.425 119.914 0.298 0.000 2.515 215 V HA -0.243 3.842 4.120 -0.058 0.000 0.250 215 V C 2.502 178.719 176.094 0.205 0.000 1.058 215 V CA 1.780 64.288 62.300 0.346 0.000 1.064 215 V CB -0.410 31.716 31.823 0.504 0.000 0.675 215 V HN 0.422 nan 8.190 nan 0.000 0.461 216 C N -0.079 119.321 119.300 0.167 0.000 2.453 216 C HA -0.104 4.321 4.460 -0.058 0.000 0.277 216 C C 2.751 177.798 174.990 0.095 0.000 1.262 216 C CA 1.231 60.320 59.018 0.117 0.000 1.718 216 C CB -1.251 26.547 27.740 0.097 0.000 2.031 216 C HN 0.547 nan 8.230 nan 0.000 0.480 217 R N 0.497 121.053 120.500 0.093 0.000 2.096 217 R HA -0.166 4.139 4.340 -0.058 0.000 0.235 217 R C 2.187 178.535 176.300 0.079 0.000 1.127 217 R CA 1.429 57.574 56.100 0.075 0.000 0.968 217 R CB -0.386 29.956 30.300 0.069 0.000 0.861 217 R HN 0.658 nan 8.270 nan 0.000 0.440 218 E N 0.525 120.788 120.200 0.104 0.000 2.077 218 E HA -0.161 4.154 4.350 -0.058 0.000 0.193 218 E C 1.972 178.611 176.600 0.066 0.000 0.989 218 E CA 1.639 58.098 56.400 0.098 0.000 0.800 218 E CB 0.163 29.951 29.700 0.147 0.000 0.746 218 E HN 0.283 nan 8.360 nan 0.000 0.452 219 V N -0.879 119.073 119.914 0.064 0.000 2.667 219 V HA -0.162 3.923 4.120 -0.058 0.000 0.252 219 V C 2.227 178.344 176.094 0.039 0.000 1.065 219 V CA 1.074 63.398 62.300 0.040 0.000 1.083 219 V CB -0.621 31.226 31.823 0.040 0.000 0.692 219 V HN 0.192 nan 8.190 nan 0.000 0.468 220 L N 0.132 121.384 121.223 0.047 0.000 2.005 220 L HA -0.105 4.201 4.340 -0.058 0.000 0.207 220 L C 2.811 179.702 176.870 0.034 0.000 1.072 220 L CA 2.294 57.158 54.840 0.041 0.000 0.744 220 L CB -0.587 41.499 42.059 0.044 0.000 0.895 220 L HN 0.362 nan 8.230 nan 0.000 0.433 221 E N 0.312 120.534 120.200 0.037 0.000 2.204 221 E HA -0.238 4.078 4.350 -0.058 0.000 0.194 221 E C 2.132 178.748 176.600 0.026 0.000 0.989 221 E CA 0.900 57.318 56.400 0.031 0.000 0.824 221 E CB 0.144 29.864 29.700 0.034 0.000 0.756 221 E HN 0.207 nan 8.360 nan 0.000 0.477 222 K N -0.384 120.031 120.400 0.026 0.000 2.057 222 K HA -0.049 4.236 4.320 -0.058 0.000 0.206 222 K C 1.721 178.329 176.600 0.013 0.000 1.050 222 K CA 1.184 57.481 56.287 0.017 0.000 0.935 222 K CB -0.085 32.422 32.500 0.011 0.000 0.715 222 K HN 0.143 nan 8.250 nan 0.000 0.439 223 A N 0.123 122.953 122.820 0.017 0.000 2.238 223 A HA 0.197 4.483 4.320 -0.058 0.000 0.208 223 A C 1.139 178.733 177.584 0.017 0.000 1.177 223 A CA 0.733 52.780 52.037 0.016 0.000 0.804 223 A CB -0.350 18.663 19.000 0.020 0.000 0.823 223 A HN 0.537 nan 8.150 nan 0.000 0.482 224 G N -0.826 107.985 108.800 0.018 0.000 2.198 224 G HA2 -0.036 3.890 3.960 -0.058 0.000 0.257 224 G HA3 -0.036 3.890 3.960 -0.058 0.000 0.257 224 G C 0.177 175.088 174.900 0.019 0.000 1.042 224 G CA 0.757 45.867 45.100 0.017 0.000 0.791 224 G HN 1.897 nan 8.290 nan 0.000 0.502 225 V N -4.294 115.633 119.914 0.022 0.000 2.962 225 V HA 0.925 5.010 4.120 -0.058 0.000 0.313 225 V C -0.126 175.983 176.094 0.026 0.000 1.099 225 V CA -1.824 60.490 62.300 0.023 0.000 0.971 225 V CB 2.151 33.989 31.823 0.025 0.000 1.028 225 V HN 0.149 nan 8.190 nan 0.000 0.430 226 K N 2.909 123.324 120.400 0.024 0.000 2.090 226 K HA 0.518 4.803 4.320 -0.058 0.000 0.249 226 K C -2.053 174.563 176.600 0.027 0.000 0.995 226 K CA -2.180 54.122 56.287 0.025 0.000 0.914 226 K CB 1.526 34.039 32.500 0.021 0.000 1.057 226 K HN 0.415 nan 8.250 nan 0.000 0.462 227 P HA -0.131 nan 4.420 nan 0.000 0.216 227 P C 0.465 177.781 177.300 0.026 0.000 1.150 227 P CA 1.313 64.430 63.100 0.029 0.000 0.837 227 P CB 0.347 32.063 31.700 0.028 0.000 0.786 228 E N -0.321 119.892 120.200 0.022 0.000 2.265 228 E HA -0.171 4.145 4.350 -0.058 0.000 0.196 228 E C 1.502 178.114 176.600 0.020 0.000 0.996 228 E CA 0.991 57.402 56.400 0.020 0.000 0.832 228 E CB -0.707 29.004 29.700 0.017 0.000 0.756 228 E HN 0.459 nan 8.360 nan 0.000 0.491 229 E N -0.215 119.998 120.200 0.022 0.000 2.489 229 E HA 0.051 4.367 4.350 -0.058 0.000 0.193 229 E C -0.363 176.252 176.600 0.026 0.000 1.057 229 E CA -0.123 56.291 56.400 0.022 0.000 0.866 229 E CB 0.659 30.373 29.700 0.022 0.000 0.916 229 E HN -0.012 nan 8.360 nan 0.000 0.500 230 V N 1.455 121.386 119.914 0.028 0.000 2.530 230 V HA -0.013 4.073 4.120 -0.058 0.000 0.282 230 V C 1.066 177.177 176.094 0.027 0.000 1.048 230 V CA 0.210 62.529 62.300 0.031 0.000 0.997 230 V CB 1.657 33.502 31.823 0.035 0.000 0.987 230 V HN 0.143 nan 8.190 nan 0.000 0.477 231 S N 3.899 119.614 115.700 0.025 0.000 2.377 231 S HA 0.153 4.589 4.470 -0.058 0.000 0.223 231 S C 0.182 174.792 174.600 0.016 0.000 1.030 231 S CA 0.635 58.846 58.200 0.018 0.000 0.970 231 S CB 0.002 63.209 63.200 0.012 0.000 0.830 231 S HN 0.482 nan 8.310 nan 0.000 0.473 232 L N 0.904 122.136 121.223 0.016 0.000 2.482 232 L HA 0.543 4.848 4.340 -0.058 0.000 0.263 232 L C -1.661 175.233 176.870 0.040 0.000 0.957 232 L CA -0.446 54.408 54.840 0.024 0.000 0.836 232 L CB 2.058 44.109 42.059 -0.013 0.000 1.324 232 L HN -0.118 nan 8.230 nan 0.000 0.406 233 V N 5.832 125.784 119.914 0.064 0.000 2.370 233 V HA 0.498 4.583 4.120 -0.058 0.000 0.283 233 V C -0.088 176.069 176.094 0.106 0.000 1.023 233 V CA -0.256 62.089 62.300 0.075 0.000 0.857 233 V CB 1.507 33.370 31.823 0.066 0.000 0.985 233 V HN 0.550 nan 8.190 nan 0.000 0.443 234 I N 8.161 128.795 120.570 0.106 0.000 2.460 234 I HA 0.341 4.477 4.170 -0.058 0.000 0.277 234 I C -2.336 173.865 176.117 0.139 0.000 1.057 234 I CA -1.577 59.806 61.300 0.138 0.000 1.179 234 I CB 1.861 39.918 38.000 0.096 0.000 1.329 234 I HN 0.446 nan 8.210 nan 0.000 0.478 235 P HA 0.119 nan 4.420 nan 0.000 0.281 235 P C -0.589 176.805 177.300 0.157 0.000 1.264 235 P CA -0.289 62.887 63.100 0.127 0.000 0.824 235 P CB 0.901 32.645 31.700 0.073 0.000 1.092 236 H N 1.812 120.931 119.070 0.081 0.000 2.897 236 H HA 0.013 4.566 4.556 -0.005 0.000 0.347 236 H C -0.002 175.359 175.328 0.055 0.000 1.068 236 H CA -0.088 56.006 56.048 0.078 0.000 1.426 236 H CB 0.651 30.463 29.762 0.084 0.000 1.410 236 H HN 0.254 nan 8.280 nan 0.000 0.597 237 Q N 4.602 124.258 119.800 -0.241 0.000 3.181 237 Q HA 0.129 4.435 4.340 -0.058 0.000 0.293 237 Q C 0.623 176.320 176.000 -0.505 0.000 1.406 237 Q CA 0.193 55.832 55.803 -0.272 0.000 1.026 237 Q CB 0.691 29.395 28.738 -0.056 0.000 1.630 237 Q HN 0.664 nan 8.270 nan 0.000 0.553 238 A N 1.673 124.110 122.820 -0.638 0.000 1.862 238 A HA 0.035 4.320 4.320 -0.058 0.000 0.211 238 A C 0.888 178.335 177.584 -0.227 0.000 1.220 238 A CA 0.661 52.438 52.037 -0.434 0.000 0.616 238 A CB 0.461 19.281 19.000 -0.300 0.000 0.878 238 A HN 0.482 nan 8.150 nan 0.000 0.453 239 N N -0.919 117.662 118.700 -0.199 0.000 2.503 239 N HA 0.105 4.811 4.740 -0.058 0.000 0.287 239 N C 0.115 175.549 175.510 -0.126 0.000 1.096 239 N CA -0.013 52.953 53.050 -0.139 0.000 0.936 239 N CB 2.029 40.465 38.487 -0.086 0.000 1.570 239 N HN -0.011 nan 8.380 nan 0.000 0.504 240 V N 4.993 124.843 119.914 -0.107 0.000 2.453 240 V HA -0.200 3.885 4.120 -0.058 0.000 0.252 240 V C 2.163 178.219 176.094 -0.063 0.000 1.068 240 V CA 2.006 64.249 62.300 -0.094 0.000 1.070 240 V CB -0.165 31.600 31.823 -0.097 0.000 0.664 240 V HN 0.615 nan 8.190 nan 0.000 0.461 241 R N -0.589 119.900 120.500 -0.017 0.000 2.090 241 R HA 0.021 4.326 4.340 -0.058 0.000 0.228 241 R C 2.157 178.471 176.300 0.024 0.000 1.110 241 R CA 1.750 57.892 56.100 0.072 0.000 0.973 241 R CB -0.274 30.152 30.300 0.210 0.000 0.869 241 R HN 0.510 nan 8.270 nan 0.000 0.440 242 I N 0.587 121.039 120.570 -0.197 0.000 2.353 242 I HA -0.220 3.915 4.170 -0.058 0.000 0.248 242 I C 1.948 177.930 176.117 -0.225 0.000 1.119 242 I CA 0.772 61.787 61.300 -0.474 0.000 1.417 242 I CB -0.230 37.396 38.000 -0.624 0.000 1.078 242 I HN 0.086 nan 8.210 nan 0.000 0.421 243 I N 1.240 121.721 120.570 -0.149 0.000 2.226 243 I HA -0.267 3.869 4.170 -0.058 0.000 0.245 243 I C 2.228 178.309 176.117 -0.060 0.000 1.100 243 I CA 1.603 62.848 61.300 -0.091 0.000 1.374 243 I CB -1.496 36.456 38.000 -0.081 0.000 1.057 243 I HN 0.347 nan 8.210 nan 0.000 0.413 244 N N 1.240 119.910 118.700 -0.050 0.000 2.188 244 N HA -0.089 4.616 4.740 -0.058 0.000 0.184 244 N C 1.945 177.446 175.510 -0.015 0.000 1.018 244 N CA 1.542 54.577 53.050 -0.025 0.000 0.858 244 N CB -0.144 38.334 38.487 -0.015 0.000 0.989 244 N HN 0.350 nan 8.380 nan 0.000 0.426 245 A N 1.197 124.008 122.820 -0.015 0.000 1.902 245 A HA -0.092 4.193 4.320 -0.058 0.000 0.217 245 A C 2.250 179.821 177.584 -0.020 0.000 1.181 245 A CA 0.920 52.956 52.037 -0.002 0.000 0.623 245 A CB -0.626 18.381 19.000 0.011 0.000 0.818 245 A HN 0.217 nan 8.150 nan 0.000 0.443 246 L N -0.266 120.931 121.223 -0.044 0.000 2.027 246 L HA -0.001 4.305 4.340 -0.058 0.000 0.206 246 L C 2.690 179.555 176.870 -0.007 0.000 1.074 246 L CA 2.186 57.008 54.840 -0.029 0.000 0.745 246 L CB -0.856 41.182 42.059 -0.035 0.000 0.898 246 L HN 0.326 nan 8.230 nan 0.000 0.433 247 A N -0.849 121.966 122.820 -0.007 0.000 1.940 247 A HA -0.288 3.997 4.320 -0.058 0.000 0.219 247 A C 2.327 179.913 177.584 0.004 0.000 1.176 247 A CA 1.927 53.966 52.037 0.003 0.000 0.631 247 A CB -0.759 18.241 19.000 -0.001 0.000 0.814 247 A HN 0.646 nan 8.150 nan 0.000 0.446 248 E N -0.401 119.800 120.200 0.001 0.000 2.051 248 E HA -0.213 4.102 4.350 -0.058 0.000 0.192 248 E C 1.841 178.445 176.600 0.007 0.000 0.991 248 E CA 1.195 57.598 56.400 0.004 0.000 0.799 248 E CB -0.052 29.651 29.700 0.005 0.000 0.748 248 E HN 0.336 nan 8.360 nan 0.000 0.449 249 K N 0.432 120.836 120.400 0.006 0.000 2.057 249 K HA -0.100 4.185 4.320 -0.058 0.000 0.207 249 K C 2.162 178.770 176.600 0.013 0.000 1.049 249 K CA 0.868 57.160 56.287 0.009 0.000 0.931 249 K CB -0.288 32.216 32.500 0.006 0.000 0.714 249 K HN 0.311 nan 8.250 nan 0.000 0.440 250 L N 0.529 121.761 121.223 0.015 0.000 2.552 250 L HA -0.031 4.275 4.340 -0.058 0.000 0.227 250 L C 0.260 177.141 176.870 0.019 0.000 1.146 250 L CA 0.041 54.894 54.840 0.021 0.000 0.858 250 L CB -0.638 41.437 42.059 0.026 0.000 0.969 250 L HN 0.304 nan 8.230 nan 0.000 0.451 251 N N 0.710 119.419 118.700 0.015 0.000 2.758 251 N HA -0.214 4.492 4.740 -0.058 0.000 0.248 251 N C -0.637 174.882 175.510 0.014 0.000 1.076 251 N CA 0.396 53.454 53.050 0.013 0.000 0.696 251 N CB -1.221 37.274 38.487 0.013 0.000 0.979 251 N HN 0.328 nan 8.380 nan 0.000 0.550 252 I N 1.034 121.612 120.570 0.015 0.000 2.362 252 I HA 0.379 4.514 4.170 -0.058 0.000 0.289 252 I C -1.740 174.385 176.117 0.013 0.000 0.994 252 I CA -1.994 59.317 61.300 0.017 0.000 1.158 252 I CB 1.565 39.578 38.000 0.023 0.000 1.315 252 I HN 0.018 nan 8.210 nan 0.000 0.451 253 P HA 0.027 nan 4.420 nan 0.000 0.267 253 P C 0.016 177.321 177.300 0.009 0.000 1.200 253 P CA -0.314 62.791 63.100 0.008 0.000 0.772 253 P CB 0.839 32.544 31.700 0.009 0.000 0.855 254 K N 2.220 122.621 120.400 0.001 0.000 2.211 254 K HA -0.163 4.122 4.320 -0.058 0.000 0.204 254 K C 1.510 178.112 176.600 0.003 0.000 1.047 254 K CA 1.508 57.793 56.287 -0.004 0.000 0.935 254 K CB -0.419 32.071 32.500 -0.016 0.000 0.728 254 K HN 0.461 nan 8.250 nan 0.000 0.452 255 E N 0.807 121.011 120.200 0.008 0.000 2.265 255 E HA -0.106 4.210 4.350 -0.058 0.000 0.196 255 E C 1.149 177.770 176.600 0.035 0.000 0.996 255 E CA 1.058 57.468 56.400 0.017 0.000 0.832 255 E CB -0.006 29.702 29.700 0.014 0.000 0.756 255 E HN 0.265 nan 8.360 nan 0.000 0.491 256 K N -0.068 120.353 120.400 0.034 0.000 2.372 256 K HA 0.180 4.466 4.320 -0.058 0.000 0.200 256 K C -0.616 176.022 176.600 0.064 0.000 1.022 256 K CA -0.023 56.292 56.287 0.046 0.000 1.125 256 K CB 1.183 33.703 32.500 0.034 0.000 0.855 256 K HN -0.095 nan 8.250 nan 0.000 0.524 257 V N 2.110 122.060 119.914 0.061 0.000 2.334 257 V HA 0.231 4.317 4.120 -0.058 0.000 0.281 257 V C -0.685 175.464 176.094 0.092 0.000 1.016 257 V CA -0.885 61.456 62.300 0.069 0.000 0.832 257 V CB 0.618 32.456 31.823 0.025 0.000 0.999 257 V HN 0.059 nan 8.190 nan 0.000 0.439 258 F N 5.897 125.840 119.950 -0.012 0.000 2.420 258 F HA 0.659 5.148 4.527 -0.063 0.000 0.352 258 F C -0.136 175.656 175.800 -0.014 0.000 1.108 258 F CA -0.055 57.936 58.000 -0.015 0.000 1.162 258 F CB 1.128 40.119 39.000 -0.014 0.000 1.118 258 F HN 0.261 nan 8.300 nan 0.000 0.510 259 V N 5.782 125.285 119.914 -0.685 0.000 2.686 259 V HA 0.295 4.381 4.120 -0.058 0.000 0.306 259 V C -0.773 174.950 176.094 -0.618 0.000 1.065 259 V CA -0.874 61.153 62.300 -0.456 0.000 0.894 259 V CB 1.982 33.647 31.823 -0.263 0.000 1.004 259 V HN 0.775 nan 8.190 nan 0.000 0.424 260 N N 3.257 121.752 118.700 -0.341 0.000 2.387 260 N HA 0.148 4.853 4.740 -0.058 0.000 0.259 260 N C 0.498 175.912 175.510 -0.161 0.000 1.369 260 N CA -0.314 52.577 53.050 -0.266 0.000 0.867 260 N CB 0.278 38.712 38.487 -0.087 0.000 1.341 260 N HN 0.639 nan 8.380 nan 0.000 0.495 261 I N 0.812 121.301 120.570 -0.134 0.000 2.676 261 I HA -0.179 3.957 4.170 -0.058 0.000 0.259 261 I C 2.144 178.187 176.117 -0.124 0.000 1.194 261 I CA 0.984 62.232 61.300 -0.086 0.000 1.473 261 I CB 0.252 38.191 38.000 -0.101 0.000 1.096 261 I HN 0.205 nan 8.210 nan 0.000 0.443 262 Q N 2.213 121.909 119.800 -0.174 0.000 2.226 262 Q HA -0.234 4.072 4.340 -0.058 0.000 0.204 262 Q C 1.452 177.338 176.000 -0.189 0.000 0.975 262 Q CA 1.925 57.628 55.803 -0.167 0.000 0.866 262 Q CB -0.398 28.239 28.738 -0.168 0.000 0.915 262 Q HN 0.661 nan 8.270 nan 0.000 0.440 263 K N -2.255 117.959 120.400 -0.310 0.000 2.380 263 K HA 0.145 4.431 4.320 -0.058 0.000 0.198 263 K C 0.229 176.618 176.600 -0.352 0.000 1.070 263 K CA -0.026 56.021 56.287 -0.400 0.000 1.040 263 K CB 0.404 32.543 32.500 -0.601 0.000 0.903 263 K HN 0.018 nan 8.250 nan 0.000 0.549 264 Y N 1.074 121.373 120.300 -0.003 0.000 2.499 264 Y HA 0.316 4.832 4.550 -0.056 0.000 0.253 264 Y C 1.158 177.078 175.900 0.033 0.000 1.105 264 Y CA -0.433 57.681 58.100 0.023 0.000 1.240 264 Y CB 0.770 39.249 38.460 0.031 0.000 1.289 264 Y HN 0.279 nan 8.280 nan 0.000 0.534 265 G N 1.637 110.504 108.800 0.111 0.000 2.601 265 G HA2 -0.342 3.584 3.960 -0.058 0.000 0.261 265 G HA3 -0.342 3.584 3.960 -0.058 0.000 0.261 265 G C -0.280 174.670 174.900 0.084 0.000 1.289 265 G CA -0.079 45.056 45.100 0.058 0.000 0.920 265 G HN 0.334 nan 8.290 nan 0.000 0.571 266 N N 1.080 119.826 118.700 0.077 0.000 2.414 266 N HA 0.439 5.145 4.740 -0.058 0.000 0.256 266 N C 1.051 176.751 175.510 0.317 0.000 1.029 266 N CA 0.560 53.706 53.050 0.160 0.000 0.948 266 N CB 0.802 39.360 38.487 0.119 0.000 1.102 266 N HN 1.028 nan 8.380 nan 0.000 0.496 267 T N 0.412 115.134 114.554 0.280 0.000 3.248 267 T HA 0.186 4.501 4.350 -0.058 0.000 0.271 267 T C 0.916 175.733 174.700 0.196 0.000 1.005 267 T CA -0.048 62.186 62.100 0.224 0.000 0.902 267 T CB -0.271 68.682 68.868 0.141 0.000 1.102 267 T HN 0.451 nan 8.240 nan 0.000 0.548 268 S N 1.796 117.666 115.700 0.283 0.000 4.108 268 S HA -0.401 4.035 4.470 -0.058 0.000 0.550 268 S C 2.042 176.640 174.600 -0.004 0.000 1.916 268 S CA 2.001 60.268 58.200 0.111 0.000 4.207 268 S CB -1.627 61.591 63.200 0.030 0.000 0.522 268 S HN 1.529 nan 8.310 nan 0.000 0.534 269 A N 0.862 123.673 122.820 -0.016 0.000 2.024 269 A HA 0.195 4.481 4.320 -0.058 0.000 0.220 269 A C 2.473 180.082 177.584 0.043 0.000 1.164 269 A CA 2.715 54.762 52.037 0.016 0.000 0.643 269 A CB -1.260 17.759 19.000 0.031 0.000 0.806 269 A HN 1.640 nan 8.150 nan 0.000 0.451 270 A N -1.205 121.632 122.820 0.028 0.000 2.119 270 A HA 0.120 4.405 4.320 -0.058 0.000 0.216 270 A C 2.232 179.797 177.584 -0.030 0.000 1.152 270 A CA 1.442 53.468 52.037 -0.018 0.000 0.708 270 A CB -0.685 18.313 19.000 -0.004 0.000 0.805 270 A HN 0.505 nan 8.150 nan 0.000 0.460 271 S N 0.289 116.031 115.700 0.070 0.000 2.377 271 S HA -0.219 4.216 4.470 -0.058 0.000 0.224 271 S C 1.886 176.526 174.600 0.067 0.000 1.042 271 S CA 1.947 60.233 58.200 0.144 0.000 1.086 271 S CB -0.467 62.976 63.200 0.405 0.000 0.995 271 S HN 0.536 nan 8.310 nan 0.000 0.428 272 I N 2.787 123.365 120.570 0.015 0.000 2.142 272 I HA -0.110 4.025 4.170 -0.058 0.000 0.240 272 I C -0.657 175.287 176.117 -0.287 0.000 1.078 272 I CA 1.284 62.545 61.300 -0.065 0.000 1.343 272 I CB -1.351 36.664 38.000 0.024 0.000 1.046 272 I HN 0.373 nan 8.210 nan 0.000 0.405 273 P HA -0.154 nan 4.420 nan 0.000 0.220 273 P C 1.853 179.011 177.300 -0.237 0.000 1.148 273 P CA 1.663 64.379 63.100 -0.640 0.000 0.803 273 P CB -0.059 31.101 31.700 -0.899 0.000 0.782 274 I N 0.030 120.510 120.570 -0.150 0.000 2.252 274 I HA -0.181 3.954 4.170 -0.058 0.000 0.245 274 I C 2.624 178.791 176.117 0.083 0.000 1.102 274 I CA 1.353 62.626 61.300 -0.044 0.000 1.385 274 I CB -0.800 37.150 38.000 -0.085 0.000 1.064 274 I HN -0.084 nan 8.210 nan 0.000 0.414 275 A N 0.817 123.710 122.820 0.122 0.000 1.902 275 A HA -0.213 4.072 4.320 -0.058 0.000 0.217 275 A C 2.246 179.811 177.584 -0.032 0.000 1.181 275 A CA 1.447 53.645 52.037 0.268 0.000 0.623 275 A CB -0.763 18.451 19.000 0.357 0.000 0.818 275 A HN 0.383 nan 8.150 nan 0.000 0.443 276 L N -0.719 120.455 121.223 -0.082 0.000 1.989 276 L HA -0.191 4.114 4.340 -0.058 0.000 0.211 276 L C 2.335 179.112 176.870 -0.155 0.000 1.071 276 L CA 2.983 57.726 54.840 -0.163 0.000 0.749 276 L CB -1.010 40.991 42.059 -0.097 0.000 0.890 276 L HN 0.599 nan 8.230 nan 0.000 0.431 277 H N -0.347 118.637 119.070 -0.144 0.000 2.319 277 H HA -0.221 4.301 4.556 -0.057 0.000 0.297 277 H C 2.256 177.520 175.328 -0.106 0.000 1.097 277 H CA 2.360 58.347 56.048 -0.103 0.000 1.285 277 H CB -0.078 29.642 29.762 -0.069 0.000 1.368 277 H HN 0.602 nan 8.280 nan 0.000 0.495 278 E N -0.425 119.721 120.200 -0.090 0.000 2.051 278 E HA -0.176 4.140 4.350 -0.058 0.000 0.192 278 E C 2.336 178.773 176.600 -0.271 0.000 0.991 278 E CA 0.857 57.205 56.400 -0.087 0.000 0.799 278 E CB -0.254 29.580 29.700 0.224 0.000 0.748 278 E HN 0.582 nan 8.360 nan 0.000 0.449 279 A N 1.118 123.560 122.820 -0.630 0.000 1.908 279 A HA -0.200 4.085 4.320 -0.058 0.000 0.218 279 A C 2.147 179.468 177.584 -0.437 0.000 1.181 279 A CA 1.429 52.968 52.037 -0.831 0.000 0.627 279 A CB -0.649 17.688 19.000 -1.105 0.000 0.818 279 A HN 0.321 nan 8.150 nan 0.000 0.445 280 I N -0.754 119.585 120.570 -0.384 0.000 2.179 280 I HA -0.229 3.906 4.170 -0.058 0.000 0.242 280 I C 2.311 178.290 176.117 -0.231 0.000 1.088 280 I CA 1.250 62.367 61.300 -0.306 0.000 1.357 280 I CB -0.254 37.592 38.000 -0.256 0.000 1.051 280 I HN 0.150 nan 8.210 nan 0.000 0.409 281 K N 1.033 121.269 120.400 -0.273 0.000 2.147 281 K HA -0.152 4.133 4.320 -0.058 0.000 0.205 281 K C 1.467 177.995 176.600 -0.120 0.000 1.049 281 K CA 1.297 57.459 56.287 -0.207 0.000 0.936 281 K CB -0.375 31.965 32.500 -0.267 0.000 0.722 281 K HN 0.489 nan 8.250 nan 0.000 0.446 282 E N -0.265 119.867 120.200 -0.113 0.000 2.445 282 E HA 0.090 4.405 4.350 -0.058 0.000 0.189 282 E C 0.567 177.134 176.600 -0.055 0.000 1.069 282 E CA 0.187 56.557 56.400 -0.051 0.000 0.871 282 E CB 0.071 29.776 29.700 0.008 0.000 0.991 282 E HN 0.388 nan 8.360 nan 0.000 0.481 283 G N 2.183 110.933 108.800 -0.083 0.000 2.168 283 G HA2 -0.369 3.556 3.960 -0.058 0.000 0.257 283 G HA3 -0.369 3.556 3.960 -0.058 0.000 0.257 283 G C 0.841 175.694 174.900 -0.077 0.000 0.997 283 G CA 0.662 45.721 45.100 -0.068 0.000 0.708 283 G HN 0.292 nan 8.290 nan 0.000 0.520 284 K N -0.899 119.431 120.400 -0.118 0.000 2.459 284 K HA 0.325 4.611 4.320 -0.058 0.000 0.193 284 K C 0.418 176.921 176.600 -0.161 0.000 1.030 284 K CA 0.562 56.780 56.287 -0.115 0.000 1.026 284 K CB 0.718 33.143 32.500 -0.125 0.000 0.809 284 K HN 0.303 nan 8.250 nan 0.000 0.504 285 V N 2.005 121.789 119.914 -0.217 0.000 2.525 285 V HA 0.244 4.330 4.120 -0.058 0.000 0.299 285 V C -0.675 175.289 176.094 -0.216 0.000 1.034 285 V CA -0.912 61.212 62.300 -0.293 0.000 0.863 285 V CB 1.752 33.248 31.823 -0.544 0.000 0.999 285 V HN 0.040 nan 8.190 nan 0.000 0.423 286 K N 3.254 123.618 120.400 -0.059 0.000 2.328 286 K HA 0.640 4.925 4.320 -0.058 0.000 0.246 286 K C -0.605 176.167 176.600 0.286 0.000 0.955 286 K CA -1.207 55.144 56.287 0.106 0.000 0.817 286 K CB 2.029 34.563 32.500 0.057 0.000 1.208 286 K HN 0.398 nan 8.250 nan 0.000 0.432 287 R N 0.611 121.304 120.500 0.320 0.000 2.504 287 R HA -0.005 4.300 4.340 -0.058 0.000 0.291 287 R C 1.017 177.391 176.300 0.123 0.000 0.974 287 R CA 1.313 57.532 56.100 0.198 0.000 1.077 287 R CB -0.319 30.000 30.300 0.032 0.000 0.926 287 R HN 1.104 nan 8.270 nan 0.000 0.407 288 G N 2.364 111.231 108.800 0.111 0.000 2.284 288 G HA2 -0.227 3.699 3.960 -0.058 0.000 0.216 288 G HA3 -0.227 3.699 3.960 -0.058 0.000 0.216 288 G C -0.233 174.715 174.900 0.081 0.000 1.009 288 G CA -0.114 45.029 45.100 0.072 0.000 0.625 288 G HN 0.563 nan 8.290 nan 0.000 0.501 289 D N 1.114 121.577 120.400 0.106 0.000 2.414 289 D HA 0.435 5.041 4.640 -0.058 0.000 0.242 289 D C 0.912 177.259 176.300 0.078 0.000 1.129 289 D CA 0.164 54.208 54.000 0.072 0.000 0.885 289 D CB 0.827 41.651 40.800 0.040 0.000 1.198 289 D HN 0.321 nan 8.370 nan 0.000 0.437 290 L N 2.970 124.225 121.223 0.053 0.000 2.265 290 L HA 0.370 4.675 4.340 -0.058 0.000 0.288 290 L C 0.163 177.060 176.870 0.046 0.000 1.058 290 L CA -0.422 54.450 54.840 0.053 0.000 0.809 290 L CB 0.432 42.517 42.059 0.043 0.000 1.179 290 L HN 0.155 nan 8.230 nan 0.000 0.429 291 I N 4.634 125.237 120.570 0.056 0.000 2.378 291 I HA 0.288 4.423 4.170 -0.058 0.000 0.291 291 I C -0.593 175.561 176.117 0.061 0.000 0.992 291 I CA -0.709 60.617 61.300 0.045 0.000 1.154 291 I CB 2.173 40.193 38.000 0.033 0.000 1.315 291 I HN 0.358 nan 8.210 nan 0.000 0.448 292 L N 7.946 129.206 121.223 0.061 0.000 2.280 292 L HA 0.567 4.872 4.340 -0.058 0.000 0.287 292 L C -0.735 176.190 176.870 0.092 0.000 1.023 292 L CA -0.058 54.826 54.840 0.074 0.000 0.819 292 L CB 1.042 43.142 42.059 0.068 0.000 1.212 292 L HN 0.534 nan 8.230 nan 0.000 0.420 293 M N 4.321 123.987 119.600 0.111 0.000 2.364 293 M HA 0.579 5.025 4.480 -0.058 0.000 0.334 293 M C -0.230 176.158 176.300 0.148 0.000 1.107 293 M CA -0.341 55.044 55.300 0.141 0.000 0.988 293 M CB 2.099 34.808 32.600 0.182 0.000 1.673 293 M HN 0.662 nan 8.290 nan 0.000 0.441 294 T N 1.452 116.104 114.554 0.163 0.000 2.889 294 T HA 0.893 5.208 4.350 -0.058 0.000 0.315 294 T C -2.045 172.776 174.700 0.202 0.000 1.291 294 T CA -0.441 61.764 62.100 0.176 0.000 1.028 294 T CB 1.657 70.618 68.868 0.155 0.000 1.235 294 T HN 0.911 nan 8.240 nan 0.000 0.491 295 A N 3.143 126.095 122.820 0.221 0.000 2.601 295 A HA 0.838 5.123 4.320 -0.058 0.000 0.291 295 A C -1.519 176.212 177.584 0.245 0.000 1.075 295 A CA -0.786 51.389 52.037 0.229 0.000 0.671 295 A CB 1.789 20.886 19.000 0.161 0.000 1.277 295 A HN 1.063 nan 8.150 nan 0.000 0.417 296 M N 1.126 120.859 119.600 0.222 0.000 2.322 296 M HA 0.651 5.096 4.480 -0.058 0.000 0.286 296 M C -0.462 175.928 176.300 0.151 0.000 1.111 296 M CA 0.115 55.553 55.300 0.231 0.000 0.941 296 M CB 1.949 34.648 32.600 0.165 0.000 1.671 296 M HN 1.430 nan 8.290 nan 0.000 0.470 297 G N 1.843 110.711 108.800 0.113 0.000 2.921 297 G HA2 0.692 4.617 3.960 -0.058 0.000 0.291 297 G HA3 0.692 4.617 3.960 -0.058 0.000 0.291 297 G C -0.618 174.327 174.900 0.075 0.000 1.370 297 G CA -0.533 44.599 45.100 0.054 0.000 0.847 297 G HN 0.962 nan 8.290 nan 0.000 0.532 298 G N -1.729 107.099 108.800 0.047 0.000 2.474 298 G HA2 0.461 4.387 3.960 -0.058 0.000 0.233 298 G HA3 0.461 4.387 3.960 -0.058 0.000 0.233 298 G C 1.326 176.267 174.900 0.068 0.000 1.278 298 G CA 1.153 46.290 45.100 0.061 0.000 0.861 298 G HN 2.137 nan 8.290 nan 0.000 0.567 299 G N -0.183 108.676 108.800 0.099 0.000 2.268 299 G HA2 -0.061 3.865 3.960 -0.058 0.000 0.240 299 G HA3 -0.061 3.865 3.960 -0.058 0.000 0.240 299 G C 0.735 175.727 174.900 0.152 0.000 1.010 299 G CA 0.417 45.579 45.100 0.103 0.000 0.618 299 G HN 2.052 nan 8.290 nan 0.000 0.516 300 L N -0.359 120.971 121.223 0.179 0.000 3.841 300 L HA -0.090 4.215 4.340 -0.058 0.000 0.405 300 L C 1.121 178.274 176.870 0.472 0.000 1.201 300 L CA 1.785 56.796 54.840 0.284 0.000 0.869 300 L CB -2.147 40.082 42.059 0.283 0.000 2.065 300 L HN 1.412 nan 8.230 nan 0.000 0.692 301 T N -1.740 112.978 114.554 0.274 0.000 2.913 301 T HA 0.582 4.897 4.350 -0.058 0.000 0.297 301 T C -0.252 174.692 174.700 0.407 0.000 1.029 301 T CA 0.398 62.626 62.100 0.214 0.000 1.104 301 T CB 1.377 70.162 68.868 -0.139 0.000 0.964 301 T HN 0.879 nan 8.240 nan 0.000 0.532 302 W N -0.257 121.150 121.300 0.178 0.000 3.153 302 W HA 0.680 5.297 4.660 -0.072 0.000 0.316 302 W C -0.762 175.910 176.519 0.256 0.000 1.255 302 W CA -0.668 56.784 57.345 0.178 0.000 1.192 302 W CB 0.635 30.187 29.460 0.153 0.000 1.400 302 W HN 1.091 nan 8.180 nan 0.000 0.568 303 G N 0.222 109.234 108.800 0.353 0.000 2.430 303 G HA2 0.820 4.745 3.960 -0.058 0.000 0.300 303 G HA3 0.820 4.745 3.960 -0.058 0.000 0.300 303 G C -2.015 173.007 174.900 0.205 0.000 1.330 303 G CA -0.185 45.028 45.100 0.189 0.000 0.813 303 G HN 1.783 nan 8.290 nan 0.000 0.487 304 A N -1.286 121.606 122.820 0.120 0.000 2.574 304 A HA 0.847 5.133 4.320 -0.058 0.000 0.297 304 A C -1.518 176.106 177.584 0.067 0.000 1.062 304 A CA -0.542 51.565 52.037 0.116 0.000 0.686 304 A CB 2.000 21.076 19.000 0.126 0.000 1.285 304 A HN 1.701 nan 8.150 nan 0.000 0.403 305 V N 1.734 121.695 119.914 0.078 0.000 2.577 305 V HA 0.587 4.673 4.120 -0.058 0.000 0.303 305 V C -1.111 175.022 176.094 0.065 0.000 1.042 305 V CA -0.418 61.916 62.300 0.056 0.000 0.872 305 V CB 1.512 33.372 31.823 0.061 0.000 0.998 305 V HN 0.899 nan 8.190 nan 0.000 0.423 306 L N 7.288 128.541 121.223 0.049 0.000 2.333 306 L HA 0.909 5.214 4.340 -0.058 0.000 0.280 306 L C -0.920 175.980 176.870 0.050 0.000 1.004 306 L CA -0.137 54.735 54.840 0.053 0.000 0.820 306 L CB 1.470 43.555 42.059 0.044 0.000 1.247 306 L HN 0.666 nan 8.230 nan 0.000 0.416 307 L N 2.147 123.408 121.223 0.063 0.000 2.415 307 L HA 0.696 5.001 4.340 -0.058 0.000 0.256 307 L C -0.835 176.084 176.870 0.080 0.000 1.010 307 L CA -0.884 53.996 54.840 0.067 0.000 0.826 307 L CB 1.785 43.894 42.059 0.084 0.000 1.405 307 L HN 0.630 nan 8.230 nan 0.000 0.410 308 R N 1.411 121.955 120.500 0.073 0.000 2.215 308 R HA 0.357 4.662 4.340 -0.058 0.000 0.336 308 R C -0.895 175.473 176.300 0.113 0.000 0.996 308 R CA -0.588 55.561 56.100 0.081 0.000 0.847 308 R CB 0.513 30.840 30.300 0.045 0.000 1.127 308 R HN 0.781 nan 8.270 nan 0.000 0.465 309 Y N 0.000 120.306 120.300 0.011 0.000 2.660 309 Y HA 0.000 4.515 4.550 -0.059 0.000 0.201 309 Y CA 0.000 58.105 58.100 0.009 0.000 1.940 309 Y CB 0.000 38.461 38.460 0.002 0.000 1.050 309 Y HN 0.000 nan 8.280 nan 0.000 0.758