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 2cdc_1_D DATA FIRST_RESID 1 DATA SEQUENCE MKAIIVKPPN AGVQVKDVDE KKLDSYGKIK IRTIYNGICG ADREIVNGKL DATA SEQUENCE XXXXXXXGKD FLVLGHEAIG VVEESYHGFS QGDLVMPVNR RGCGICRNCL DATA SEQUENCE VGRPDFCETG EFGEAGIHKM DGFMREWWYD DPKYLVKIPK SIEDIGILAQ DATA SEQUENCE PLADIEKSIE EILEVQKRVP VWTcDDGTLN cRKVLVVGTG PIGVLFTLLF DATA SEQUENCE RTYGLEVWMA NRREPTEVEQ TVIEETKTNY YNSSNGYDKL KDSVGKFDVI DATA SEQUENCE IDATGADVNI LGNVIPLLGR NGVLGLFGFS TSGSVPLDYK TLQEIVHTNK DATA SEQUENCE TIIGLVNGQK PHFQQAVVHL ASWKTLYPKA AKMLITKTVS INDEKELLKV DATA SEQUENCE LREKEHGEIK IRILWE 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 0.000 176.297 176.300 -0.004 0.000 1.140 1 M CA 0.000 55.278 55.300 -0.037 0.000 0.988 1 M CB 0.000 32.477 32.600 -0.206 0.000 1.302 2 K N 2.966 123.414 120.400 0.080 0.000 2.412 2 K HA 0.655 4.975 4.320 0.000 0.000 0.281 2 K C -1.072 175.656 176.600 0.215 0.000 1.027 2 K CA 0.438 56.811 56.287 0.144 0.000 0.989 2 K CB 0.735 33.367 32.500 0.220 0.000 0.935 2 K HN 0.635 nan 8.250 nan 0.000 0.475 3 A N 4.820 127.721 122.820 0.136 0.000 2.549 3 A HA 0.483 4.804 4.320 0.000 0.000 0.297 3 A C -1.070 176.567 177.584 0.088 0.000 1.061 3 A CA -0.895 51.232 52.037 0.150 0.000 0.690 3 A CB 0.904 19.915 19.000 0.018 0.000 1.287 3 A HN 0.713 nan 8.150 nan 0.000 0.402 4 I N 2.903 123.554 120.570 0.135 0.000 2.304 4 I HA 0.405 4.575 4.170 0.000 0.000 0.291 4 I C -0.236 175.901 176.117 0.033 0.000 1.018 4 I CA -0.216 61.122 61.300 0.064 0.000 1.260 4 I CB 0.629 38.690 38.000 0.101 0.000 1.390 4 I HN 0.628 nan 8.210 nan 0.000 0.475 5 I N 5.667 126.227 120.570 -0.016 0.000 2.646 5 I HA 0.840 5.010 4.170 0.000 0.000 0.299 5 I C -0.517 175.616 176.117 0.026 0.000 1.036 5 I CA -0.846 60.455 61.300 0.000 0.000 1.074 5 I CB 2.143 40.044 38.000 -0.163 0.000 1.258 5 I HN 0.331 nan 8.210 nan 0.000 0.430 6 V N 1.885 121.847 119.914 0.078 0.000 3.074 6 V HA 0.641 4.761 4.120 0.000 0.000 0.314 6 V C -0.485 175.668 176.094 0.099 0.000 1.117 6 V CA -0.916 61.424 62.300 0.067 0.000 1.014 6 V CB 1.906 33.760 31.823 0.052 0.000 1.057 6 V HN 0.854 nan 8.190 nan 0.000 0.438 7 K N 2.107 122.549 120.400 0.069 0.000 2.954 7 K HA 0.403 4.723 4.320 0.000 0.000 0.171 7 K C -2.831 173.791 176.600 0.037 0.000 1.079 7 K CA -1.470 54.858 56.287 0.069 0.000 0.908 7 K CB 1.193 33.735 32.500 0.071 0.000 1.142 7 K HN 0.585 nan 8.250 nan 0.000 0.613 8 P HA 0.007 nan 4.420 nan 0.000 0.267 8 P C -1.866 175.435 177.300 0.002 0.000 1.200 8 P CA -0.673 62.434 63.100 0.012 0.000 0.772 8 P CB 0.347 32.053 31.700 0.010 0.000 0.855 9 P HA 0.012 nan 4.420 nan 0.000 0.249 9 P C -0.108 177.192 177.300 0.000 0.000 1.229 9 P CA 0.238 63.335 63.100 -0.006 0.000 0.788 9 P CB 0.225 31.916 31.700 -0.014 0.000 1.072 10 N N 1.291 119.995 118.700 0.006 0.000 2.454 10 N HA 0.181 4.921 4.740 0.000 0.000 0.254 10 N C 0.440 175.957 175.510 0.011 0.000 1.228 10 N CA 0.120 53.175 53.050 0.009 0.000 0.900 10 N CB 0.867 39.361 38.487 0.012 0.000 1.089 10 N HN 0.086 nan 8.380 nan 0.000 0.449 11 A N 0.939 123.765 122.820 0.009 0.000 2.407 11 A HA 0.622 4.942 4.320 0.000 0.000 0.248 11 A C 0.893 178.484 177.584 0.012 0.000 1.082 11 A CA 0.463 52.507 52.037 0.011 0.000 0.785 11 A CB 0.040 19.046 19.000 0.009 0.000 1.020 11 A HN 0.876 nan 8.150 nan 0.000 0.489 12 G N -1.497 107.311 108.800 0.014 0.000 2.335 12 G HA2 0.496 4.456 3.960 0.000 0.000 0.592 12 G HA3 0.496 4.456 3.960 0.000 0.000 0.592 12 G C -1.217 173.691 174.900 0.013 0.000 1.442 12 G CA -0.054 45.053 45.100 0.011 0.000 0.976 12 G HN 2.130 nan 8.290 nan 0.000 0.652 13 V N 0.620 120.537 119.914 0.006 0.000 3.048 13 V HA 0.875 4.995 4.120 0.000 0.000 0.303 13 V C -1.006 175.080 176.094 -0.012 0.000 1.214 13 V CA -0.474 61.828 62.300 0.003 0.000 0.984 13 V CB 2.099 33.928 31.823 0.011 0.000 1.054 13 V HN 1.142 nan 8.190 nan 0.000 0.430 14 Q N 3.614 123.399 119.800 -0.025 0.000 2.389 14 Q HA 0.721 5.061 4.340 0.000 0.000 0.277 14 Q C -1.726 174.243 176.000 -0.051 0.000 1.082 14 Q CA -0.848 54.929 55.803 -0.044 0.000 0.810 14 Q CB 3.065 31.764 28.738 -0.065 0.000 1.374 14 Q HN 0.573 nan 8.270 nan 0.000 0.422 15 V N 2.425 122.306 119.914 -0.054 0.000 2.334 15 V HA 0.546 4.666 4.120 0.000 0.000 0.281 15 V C -0.454 175.601 176.094 -0.064 0.000 1.016 15 V CA -0.395 61.870 62.300 -0.057 0.000 0.832 15 V CB 0.716 32.497 31.823 -0.070 0.000 0.999 15 V HN 0.761 nan 8.190 nan 0.000 0.439 16 K N 1.899 122.256 120.400 -0.072 0.000 2.548 16 K HA 0.612 4.932 4.320 0.000 0.000 0.282 16 K C -1.448 175.109 176.600 -0.072 0.000 1.006 16 K CA -0.984 55.257 56.287 -0.078 0.000 0.892 16 K CB 2.035 34.472 32.500 -0.105 0.000 1.499 16 K HN 0.366 nan 8.250 nan 0.000 0.433 17 D N 1.351 121.716 120.400 -0.058 0.000 2.348 17 D HA 0.299 4.939 4.640 0.000 0.000 0.253 17 D C -0.515 175.736 176.300 -0.081 0.000 1.161 17 D CA -0.254 53.720 54.000 -0.044 0.000 0.876 17 D CB 1.181 41.970 40.800 -0.018 0.000 1.160 17 D HN 0.573 nan 8.370 nan 0.000 0.459 18 V N 1.062 120.926 119.914 -0.083 0.000 3.046 18 V HA 0.500 4.620 4.120 0.000 0.000 0.316 18 V C -0.221 175.865 176.094 -0.013 0.000 1.104 18 V CA -1.102 61.142 62.300 -0.092 0.000 1.006 18 V CB 1.863 33.574 31.823 -0.187 0.000 1.058 18 V HN 0.432 nan 8.190 nan 0.000 0.440 19 D N 2.014 122.440 120.400 0.042 0.000 2.346 19 D HA 0.099 4.739 4.640 0.000 0.000 0.260 19 D C 1.426 177.751 176.300 0.042 0.000 1.252 19 D CA 0.545 54.575 54.000 0.051 0.000 0.895 19 D CB 1.322 42.164 40.800 0.070 0.000 1.097 19 D HN 0.900 nan 8.370 nan 0.000 0.489 20 E N 3.039 123.237 120.200 -0.003 0.000 2.219 20 E HA -0.255 4.095 4.350 0.000 0.000 0.198 20 E C 0.952 177.544 176.600 -0.013 0.000 0.998 20 E CA 1.039 57.398 56.400 -0.067 0.000 0.818 20 E CB -0.018 29.628 29.700 -0.090 0.000 0.741 20 E HN 0.382 nan 8.360 nan 0.000 0.477 21 K N 1.084 121.500 120.400 0.027 0.000 2.211 21 K HA -0.084 4.236 4.320 0.000 0.000 0.203 21 K C 1.847 178.449 176.600 0.003 0.000 1.050 21 K CA 1.520 57.823 56.287 0.027 0.000 0.945 21 K CB 0.010 32.530 32.500 0.033 0.000 0.732 21 K HN 0.245 nan 8.250 nan 0.000 0.451 22 K N 0.681 121.087 120.400 0.010 0.000 2.417 22 K HA 0.153 4.473 4.320 0.000 0.000 0.196 22 K C 0.002 176.560 176.600 -0.070 0.000 1.023 22 K CA 0.003 56.273 56.287 -0.029 0.000 1.122 22 K CB 0.072 32.559 32.500 -0.022 0.000 0.850 22 K HN -0.004 nan 8.250 nan 0.000 0.521 23 L N 2.086 123.284 121.223 -0.042 0.000 2.375 23 L HA 0.201 4.541 4.340 0.000 0.000 0.271 23 L C -0.124 176.673 176.870 -0.121 0.000 1.107 23 L CA -0.799 53.998 54.840 -0.072 0.000 0.806 23 L CB 0.482 42.502 42.059 -0.066 0.000 1.146 23 L HN 0.046 nan 8.230 nan 0.000 0.447 24 D N 1.193 121.490 120.400 -0.171 0.000 2.390 24 D HA 0.142 4.782 4.640 0.000 0.000 0.249 24 D C -0.086 175.896 176.300 -0.531 0.000 1.144 24 D CA 0.279 54.102 54.000 -0.295 0.000 0.880 24 D CB 1.481 42.144 40.800 -0.228 0.000 1.182 24 D HN 0.392 nan 8.370 nan 0.000 0.451 25 S N 1.954 117.361 115.700 -0.488 0.000 2.503 25 S HA 0.402 4.872 4.470 0.000 0.000 0.301 25 S C -0.358 173.992 174.600 -0.416 0.000 1.087 25 S CA -0.634 57.338 58.200 -0.381 0.000 1.042 25 S CB 0.535 63.674 63.200 -0.103 0.000 1.043 25 S HN 0.421 nan 8.310 nan 0.000 0.489 26 Y N 2.775 123.203 120.300 0.213 0.000 2.453 26 Y HA 0.494 5.044 4.550 0.000 0.000 0.247 26 Y C 1.335 177.325 175.900 0.150 0.000 1.124 26 Y CA -0.167 58.033 58.100 0.167 0.000 1.243 26 Y CB 1.071 39.646 38.460 0.192 0.000 1.213 26 Y HN 0.873 nan 8.280 nan 0.000 0.523 27 G N 0.051 108.978 108.800 0.211 0.000 2.364 27 G HA2 0.165 4.125 3.960 0.000 0.000 0.286 27 G HA3 0.165 4.125 3.960 0.000 0.000 0.286 27 G C -0.509 174.391 174.900 0.000 0.000 1.241 27 G CA -0.774 44.380 45.100 0.091 0.000 0.887 27 G HN -0.075 nan 8.290 nan 0.000 0.484 28 K N -0.666 119.647 120.400 -0.145 0.000 2.367 28 K HA 0.345 4.665 4.320 0.000 0.000 0.194 28 K C 0.427 176.889 176.600 -0.230 0.000 1.027 28 K CA 0.212 56.333 56.287 -0.278 0.000 1.075 28 K CB 0.438 32.612 32.500 -0.543 0.000 0.845 28 K HN 0.304 nan 8.250 nan 0.000 0.529 29 I N 2.324 122.760 120.570 -0.223 0.000 2.312 29 I HA 0.081 4.251 4.170 0.000 0.000 0.291 29 I C -0.021 175.893 176.117 -0.338 0.000 1.031 29 I CA -0.549 60.586 61.300 -0.275 0.000 1.293 29 I CB 0.870 38.665 38.000 -0.342 0.000 1.403 29 I HN -0.074 nan 8.210 nan 0.000 0.484 30 K N 7.505 127.599 120.400 -0.510 0.000 2.339 30 K HA 0.504 4.825 4.320 0.000 0.000 0.286 30 K C -0.962 175.238 176.600 -0.666 0.000 1.050 30 K CA -0.218 55.524 56.287 -0.910 0.000 0.956 30 K CB 0.610 32.493 32.500 -1.028 0.000 0.990 30 K HN 0.523 nan 8.250 nan 0.000 0.475 31 I N 4.354 124.468 120.570 -0.759 0.000 2.447 31 I HA 0.301 4.471 4.170 0.000 0.000 0.287 31 I C -0.251 175.543 176.117 -0.538 0.000 1.023 31 I CA -0.766 60.076 61.300 -0.763 0.000 1.083 31 I CB 1.903 39.110 38.000 -1.321 0.000 1.245 31 I HN 0.486 nan 8.210 nan 0.000 0.434 32 R N 4.282 124.595 120.500 -0.312 0.000 2.221 32 R HA 0.406 4.747 4.340 0.000 0.000 0.327 32 R C -0.581 175.661 176.300 -0.096 0.000 1.033 32 R CA -0.348 55.681 56.100 -0.119 0.000 0.887 32 R CB 0.915 31.161 30.300 -0.089 0.000 1.057 32 R HN 0.605 nan 8.270 nan 0.000 0.455 33 T N 5.386 119.901 114.554 -0.065 0.000 2.888 33 T HA 0.046 4.396 4.350 0.000 0.000 0.301 33 T C 1.101 175.740 174.700 -0.102 0.000 1.001 33 T CA -0.046 61.995 62.100 -0.098 0.000 1.147 33 T CB 0.943 69.534 68.868 -0.462 0.000 0.931 33 T HN 0.674 nan 8.240 nan 0.000 0.541 34 I N 1.827 122.378 120.570 -0.032 0.000 3.136 34 I HA 0.321 4.491 4.170 0.000 0.000 0.262 34 I C -0.589 175.448 176.117 -0.133 0.000 1.132 34 I CA 0.128 61.359 61.300 -0.116 0.000 1.450 34 I CB 0.606 38.474 38.000 -0.221 0.000 1.315 34 I HN 0.567 nan 8.210 nan 0.000 0.460 35 Y N 1.401 121.836 120.300 0.224 0.000 2.485 35 Y HA 0.482 5.032 4.550 0.000 0.000 0.345 35 Y C -0.394 175.650 175.900 0.239 0.000 0.998 35 Y CA -1.161 57.090 58.100 0.251 0.000 1.059 35 Y CB 1.256 39.813 38.460 0.162 0.000 1.234 35 Y HN 0.008 nan 8.280 nan 0.000 0.461 36 N N 0.355 119.334 118.700 0.465 0.000 2.362 36 N HA 0.532 5.272 4.740 0.000 0.000 0.299 36 N C -0.555 175.077 175.510 0.203 0.000 1.170 36 N CA -0.573 52.655 53.050 0.297 0.000 0.825 36 N CB 2.218 40.894 38.487 0.316 0.000 1.299 36 N HN 0.857 nan 8.380 nan 0.000 0.502 37 G N 0.058 108.919 108.800 0.101 0.000 2.441 37 G HA2 0.711 4.671 3.960 0.000 0.000 0.334 37 G HA3 0.711 4.671 3.960 0.000 0.000 0.334 37 G C -0.530 174.373 174.900 0.004 0.000 1.161 37 G CA -0.467 44.660 45.100 0.045 0.000 0.935 37 G HN 0.438 nan 8.290 nan 0.000 0.488 38 I N 0.294 120.877 120.570 0.022 0.000 2.474 38 I HA 0.472 4.642 4.170 0.000 0.000 0.294 38 I C 0.456 176.603 176.117 0.050 0.000 1.005 38 I CA -0.710 60.606 61.300 0.027 0.000 1.113 38 I CB 1.857 39.884 38.000 0.046 0.000 1.289 38 I HN 0.762 nan 8.210 nan 0.000 0.436 39 C N 1.689 121.044 119.300 0.091 0.000 3.307 39 C HA 0.710 5.170 4.460 0.000 0.000 0.350 39 C C 1.677 176.757 174.990 0.149 0.000 1.549 39 C CA -0.015 59.084 59.018 0.136 0.000 1.396 39 C CB 0.862 28.717 27.740 0.193 0.000 1.970 39 C HN 0.919 nan 8.230 nan 0.000 0.441 40 G N 0.285 109.175 108.800 0.150 0.000 2.450 40 G HA2 0.093 4.053 3.960 0.000 0.000 0.220 40 G HA3 0.093 4.053 3.960 0.000 0.000 0.220 40 G C 1.583 176.564 174.900 0.135 0.000 1.130 40 G CA 1.454 46.635 45.100 0.134 0.000 0.760 40 G HN 1.524 nan 8.290 nan 0.000 0.557 41 A N 1.110 124.029 122.820 0.165 0.000 1.933 41 A HA -0.070 4.250 4.320 0.000 0.000 0.218 41 A C 2.091 179.755 177.584 0.133 0.000 1.175 41 A CA 1.987 54.100 52.037 0.126 0.000 0.628 41 A CB -0.328 18.722 19.000 0.083 0.000 0.814 41 A HN 0.312 nan 8.150 nan 0.000 0.444 42 D N -0.504 120.009 120.400 0.189 0.000 2.097 42 D HA -0.119 4.521 4.640 0.000 0.000 0.197 42 D C 2.134 178.490 176.300 0.092 0.000 0.984 42 D CA 1.215 55.300 54.000 0.143 0.000 0.826 42 D CB -0.272 40.608 40.800 0.133 0.000 0.973 42 D HN 0.219 nan 8.370 nan 0.000 0.460 43 R N 1.129 121.682 120.500 0.087 0.000 2.105 43 R HA -0.091 4.249 4.340 0.000 0.000 0.239 43 R C 2.194 178.527 176.300 0.055 0.000 1.135 43 R CA 0.941 57.080 56.100 0.066 0.000 0.967 43 R CB -0.362 29.979 30.300 0.067 0.000 0.861 43 R HN 0.348 nan 8.270 nan 0.000 0.442 44 E N -0.178 120.056 120.200 0.057 0.000 2.051 44 E HA -0.176 4.174 4.350 0.000 0.000 0.192 44 E C 1.964 178.581 176.600 0.028 0.000 0.991 44 E CA 1.306 57.729 56.400 0.038 0.000 0.799 44 E CB -0.195 29.522 29.700 0.028 0.000 0.748 44 E HN 0.286 nan 8.360 nan 0.000 0.449 45 I N 0.406 120.997 120.570 0.034 0.000 2.252 45 I HA -0.234 3.936 4.170 0.000 0.000 0.245 45 I C 2.093 178.227 176.117 0.030 0.000 1.102 45 I CA 0.770 62.087 61.300 0.028 0.000 1.385 45 I CB 0.138 38.158 38.000 0.034 0.000 1.064 45 I HN -0.051 nan 8.210 nan 0.000 0.414 46 V N 1.465 121.401 119.914 0.036 0.000 2.392 46 V HA -0.295 3.825 4.120 0.000 0.000 0.249 46 V C 1.688 177.796 176.094 0.024 0.000 1.059 46 V CA 2.020 64.339 62.300 0.031 0.000 1.051 46 V CB -0.871 30.973 31.823 0.035 0.000 0.658 46 V HN 0.517 nan 8.190 nan 0.000 0.455 47 N N -0.254 118.461 118.700 0.025 0.000 2.322 47 N HA 0.112 4.853 4.740 0.000 0.000 0.194 47 N C 1.368 176.886 175.510 0.014 0.000 1.126 47 N CA 0.881 53.943 53.050 0.020 0.000 0.845 47 N CB 0.915 39.415 38.487 0.023 0.000 0.976 47 N HN 0.578 nan 8.380 nan 0.000 0.475 48 G N 1.819 110.627 108.800 0.013 0.000 2.176 48 G HA2 -0.257 3.703 3.960 0.000 0.000 0.252 48 G HA3 -0.257 3.703 3.960 0.000 0.000 0.252 48 G C 0.919 175.820 174.900 0.001 0.000 1.024 48 G CA 0.087 45.191 45.100 0.006 0.000 0.755 48 G HN 0.192 nan 8.290 nan 0.000 0.507 49 K N -0.756 119.646 120.400 0.002 0.000 2.404 49 K HA 0.346 4.666 4.320 0.000 0.000 0.194 49 K C 1.485 178.073 176.600 -0.019 0.000 1.023 49 K CA 0.234 56.518 56.287 -0.004 0.000 1.094 49 K CB 0.260 32.764 32.500 0.005 0.000 0.841 49 K HN 0.547 nan 8.250 nan 0.000 0.523 59 K N 1.809 122.133 120.400 -0.127 0.000 2.378 59 K HA 0.263 4.583 4.320 0.000 0.000 0.288 59 K C 0.040 176.533 176.600 -0.178 0.000 1.057 59 K CA -0.112 56.040 56.287 -0.225 0.000 0.971 59 K CB 0.848 33.185 32.500 -0.271 0.000 0.975 59 K HN 0.155 nan 8.250 nan 0.000 0.475 60 D N 3.285 123.591 120.400 -0.157 0.000 2.333 60 D HA -0.001 4.639 4.640 0.000 0.000 0.208 60 D C 0.277 176.632 176.300 0.091 0.000 0.984 60 D CA 0.757 54.766 54.000 0.014 0.000 0.873 60 D CB 0.142 41.025 40.800 0.138 0.000 0.935 60 D HN 0.372 nan 8.370 nan 0.000 0.521 61 F N -0.638 119.300 119.950 -0.021 0.000 2.664 61 F HA 0.626 5.154 4.527 0.000 0.000 0.317 61 F C -1.630 174.152 175.800 -0.030 0.000 1.108 61 F CA -1.669 56.318 58.000 -0.022 0.000 0.957 61 F CB 1.180 40.168 39.000 -0.020 0.000 1.365 61 F HN -0.318 nan 8.300 nan 0.000 0.475 62 L N 2.113 123.466 121.223 0.217 0.000 2.385 62 L HA 0.725 5.065 4.340 0.000 0.000 0.273 62 L C -1.205 175.790 176.870 0.208 0.000 0.990 62 L CA -0.823 54.076 54.840 0.097 0.000 0.821 62 L CB 2.063 44.138 42.059 0.026 0.000 1.279 62 L HN 0.646 nan 8.230 nan 0.000 0.412 63 V N 5.456 125.462 119.914 0.152 0.000 2.521 63 V HA 0.103 4.223 4.120 0.000 0.000 0.286 63 V C 0.503 176.594 176.094 -0.005 0.000 1.034 63 V CA -0.239 62.112 62.300 0.085 0.000 1.045 63 V CB 0.799 32.633 31.823 0.019 0.000 0.974 63 V HN 0.662 nan 8.190 nan 0.000 0.480 64 L N 4.730 125.967 121.223 0.023 0.000 2.453 64 L HA 0.775 5.115 4.340 0.000 0.000 0.261 64 L C 0.569 177.436 176.870 -0.005 0.000 1.179 64 L CA 1.317 56.169 54.840 0.021 0.000 0.813 64 L CB 0.927 43.017 42.059 0.053 0.000 1.110 64 L HN 1.024 nan 8.230 nan 0.000 0.466 65 G N 2.632 111.445 108.800 0.023 0.000 3.363 65 G HA2 -0.003 3.957 3.960 0.000 0.000 0.685 65 G HA3 -0.003 3.957 3.960 0.000 0.000 0.685 65 G C -0.341 174.571 174.900 0.019 0.000 1.199 65 G CA -0.037 45.071 45.100 0.013 0.000 0.946 65 G HN 1.303 nan 8.290 nan 0.000 0.558 66 H N 0.122 119.250 119.070 0.098 0.000 3.233 66 H HA 0.315 4.871 4.556 0.000 0.000 0.263 66 H C -0.020 175.478 175.328 0.284 0.000 1.168 66 H CA 0.362 56.528 56.048 0.196 0.000 1.159 66 H CB 1.106 30.928 29.762 0.100 0.000 1.593 66 H HN 0.563 nan 8.280 nan 0.000 0.580 67 E N 1.543 121.679 120.200 -0.106 0.000 2.155 67 E HA 0.699 5.049 4.350 0.000 0.000 0.264 67 E C -1.042 175.601 176.600 0.071 0.000 0.886 67 E CA -0.813 55.590 56.400 0.005 0.000 0.752 67 E CB 2.228 31.875 29.700 -0.089 0.000 1.133 67 E HN 0.443 nan 8.360 nan 0.000 0.414 68 A N 3.704 126.571 122.820 0.079 0.000 2.549 68 A HA 0.679 4.999 4.320 0.000 0.000 0.297 68 A C -1.207 176.464 177.584 0.145 0.000 1.061 68 A CA -0.605 51.483 52.037 0.086 0.000 0.690 68 A CB 1.127 20.076 19.000 -0.085 0.000 1.287 68 A HN 0.584 nan 8.150 nan 0.000 0.402 69 I N 1.614 122.315 120.570 0.218 0.000 2.466 69 I HA 0.613 4.783 4.170 0.000 0.000 0.289 69 I C 0.551 176.789 176.117 0.201 0.000 1.026 69 I CA -0.405 61.028 61.300 0.221 0.000 1.078 69 I CB 2.291 40.453 38.000 0.270 0.000 1.249 69 I HN 0.819 nan 8.210 nan 0.000 0.429 70 G N 4.306 113.191 108.800 0.143 0.000 2.630 70 G HA2 0.624 4.584 3.960 0.000 0.000 0.296 70 G HA3 0.624 4.584 3.960 0.000 0.000 0.296 70 G C -1.753 173.114 174.900 -0.055 0.000 1.285 70 G CA -0.571 44.537 45.100 0.013 0.000 0.958 70 G HN 0.334 nan 8.290 nan 0.000 0.479 71 V N 0.465 120.317 119.914 -0.104 0.000 2.483 71 V HA 0.532 4.652 4.120 0.000 0.000 0.295 71 V C -0.112 175.888 176.094 -0.158 0.000 1.035 71 V CA -0.624 61.622 62.300 -0.089 0.000 0.896 71 V CB 1.661 33.451 31.823 -0.055 0.000 0.986 71 V HN 0.538 nan 8.190 nan 0.000 0.447 72 V N 7.466 127.311 119.914 -0.115 0.000 2.479 72 V HA 0.180 4.301 4.120 0.000 0.000 0.281 72 V C 1.270 177.291 176.094 -0.122 0.000 1.031 72 V CA 0.224 62.441 62.300 -0.137 0.000 1.038 72 V CB 0.806 32.610 31.823 -0.032 0.000 0.981 72 V HN 1.013 nan 8.190 nan 0.000 0.478 73 E N 2.989 123.077 120.200 -0.186 0.000 2.230 73 E HA 0.033 4.383 4.350 0.000 0.000 0.192 73 E C 0.203 176.734 176.600 -0.116 0.000 0.987 73 E CA 0.584 56.881 56.400 -0.171 0.000 0.841 73 E CB 0.496 30.038 29.700 -0.264 0.000 0.783 73 E HN 0.674 nan 8.360 nan 0.000 0.481 74 E N 0.588 120.734 120.200 -0.091 0.000 2.308 74 E HA 0.235 4.585 4.350 0.000 0.000 0.275 74 E C -1.224 175.401 176.600 0.042 0.000 0.890 74 E CA -0.318 56.065 56.400 -0.028 0.000 0.754 74 E CB 2.255 31.936 29.700 -0.031 0.000 1.207 74 E HN -0.152 nan 8.360 nan 0.000 0.426 75 S N 2.161 117.899 115.700 0.063 0.000 2.509 75 S HA 0.075 4.545 4.470 0.000 0.000 0.287 75 S C -0.496 174.217 174.600 0.189 0.000 1.248 75 S CA 0.094 58.359 58.200 0.109 0.000 1.089 75 S CB -0.301 62.935 63.200 0.059 0.000 0.900 75 S HN 0.375 nan 8.310 nan 0.000 0.496 76 Y N 3.705 124.075 120.300 0.116 0.000 2.329 76 Y HA 0.387 4.937 4.550 0.000 0.000 0.328 76 Y C 0.415 176.501 175.900 0.310 0.000 0.992 76 Y CA -0.360 57.846 58.100 0.177 0.000 1.151 76 Y CB 0.415 38.952 38.460 0.127 0.000 1.150 76 Y HN 0.923 nan 8.280 nan 0.000 0.450 77 H N 1.992 120.821 119.070 -0.402 0.000 1.452 77 H HA -0.290 4.266 4.556 -0.000 0.000 0.090 77 H C 1.591 176.884 175.328 -0.059 0.000 0.910 77 H CA 2.078 57.971 56.048 -0.260 0.000 1.901 77 H CB -1.184 28.414 29.762 -0.273 0.000 2.257 77 H HN 0.847 nan 8.280 nan 0.000 0.961 78 G N -0.025 108.861 108.800 0.144 0.000 2.744 78 G HA2 0.169 4.130 3.960 0.000 0.000 0.211 78 G HA3 0.169 4.130 3.960 0.000 0.000 0.211 78 G C -0.178 174.591 174.900 -0.218 0.000 1.143 78 G CA 0.318 45.367 45.100 -0.084 0.000 0.788 78 G HN 0.178 nan 8.290 nan 0.000 0.534 79 F N 1.198 121.184 119.950 0.061 0.000 2.408 79 F HA 0.511 5.038 4.527 0.000 0.000 0.344 79 F C 0.521 176.341 175.800 0.035 0.000 1.112 79 F CA -0.635 57.394 58.000 0.048 0.000 1.096 79 F CB 1.938 40.977 39.000 0.066 0.000 1.129 79 F HN -0.194 nan 8.300 nan 0.000 0.486 80 S N 1.640 117.425 115.700 0.142 0.000 2.593 80 S HA 0.248 4.718 4.470 0.000 0.000 0.297 80 S C -0.573 174.070 174.600 0.072 0.000 1.112 80 S CA -0.915 57.332 58.200 0.079 0.000 1.043 80 S CB 1.507 64.722 63.200 0.025 0.000 1.054 80 S HN 0.644 nan 8.310 nan 0.000 0.516 81 Q N 0.439 120.263 119.800 0.040 0.000 2.247 81 Q HA 0.316 4.656 4.340 0.000 0.000 0.288 81 Q C 1.049 177.053 176.000 0.006 0.000 1.079 81 Q CA 1.127 56.937 55.803 0.012 0.000 0.932 81 Q CB -0.287 28.450 28.738 -0.002 0.000 1.133 81 Q HN 1.083 nan 8.270 nan 0.000 0.377 82 G N 3.584 112.382 108.800 -0.003 0.000 2.195 82 G HA2 -0.194 3.766 3.960 0.000 0.000 0.224 82 G HA3 -0.194 3.766 3.960 0.000 0.000 0.224 82 G C -0.479 174.431 174.900 0.017 0.000 0.990 82 G CA -0.040 45.060 45.100 -0.000 0.000 0.639 82 G HN 0.693 nan 8.290 nan 0.000 0.514 83 D N 0.832 121.255 120.400 0.038 0.000 2.414 83 D HA 0.453 5.093 4.640 0.000 0.000 0.242 83 D C 1.091 177.429 176.300 0.063 0.000 1.129 83 D CA 0.138 54.178 54.000 0.066 0.000 0.885 83 D CB 0.786 41.660 40.800 0.125 0.000 1.198 83 D HN 0.324 nan 8.370 nan 0.000 0.437 84 L N 1.867 123.132 121.223 0.071 0.000 2.312 84 L HA 0.471 4.811 4.340 0.000 0.000 0.281 84 L C 0.186 177.118 176.870 0.103 0.000 1.070 84 L CA -0.803 54.081 54.840 0.074 0.000 0.805 84 L CB 1.067 43.176 42.059 0.084 0.000 1.174 84 L HN 0.163 nan 8.230 nan 0.000 0.434 85 V N 1.548 121.512 119.914 0.083 0.000 3.007 85 V HA 0.666 4.786 4.120 0.000 0.000 0.311 85 V C -0.689 175.469 176.094 0.107 0.000 1.120 85 V CA -0.875 61.485 62.300 0.100 0.000 0.980 85 V CB 2.166 34.011 31.823 0.036 0.000 1.033 85 V HN 0.869 nan 8.190 nan 0.000 0.429 86 M N 4.689 124.362 119.600 0.122 0.000 2.326 86 M HA 0.695 5.176 4.480 0.000 0.000 0.306 86 M C -2.998 173.330 176.300 0.047 0.000 1.054 86 M CA -1.915 53.461 55.300 0.126 0.000 0.922 86 M CB 2.944 35.667 32.600 0.205 0.000 1.632 86 M HN 0.633 nan 8.290 nan 0.000 0.436 87 P HA 0.195 nan 4.420 nan 0.000 0.284 87 P C -0.884 176.307 177.300 -0.183 0.000 1.253 87 P CA -0.337 62.660 63.100 -0.171 0.000 0.800 87 P CB 1.214 32.543 31.700 -0.617 0.000 0.961 88 V N 4.501 124.253 119.914 -0.271 0.000 2.572 88 V HA -0.014 4.106 4.120 0.000 0.000 0.291 88 V C 2.003 178.077 176.094 -0.033 0.000 1.039 88 V CA 0.112 62.164 62.300 -0.414 0.000 1.055 88 V CB 0.031 31.608 31.823 -0.410 0.000 0.969 88 V HN 0.686 nan 8.190 nan 0.000 0.482 89 N N 4.928 123.716 118.700 0.148 0.000 2.387 89 N HA -0.051 4.689 4.740 0.000 0.000 0.176 89 N C 0.985 176.503 175.510 0.013 0.000 1.022 89 N CA 0.128 53.287 53.050 0.182 0.000 0.883 89 N CB 0.292 38.962 38.487 0.306 0.000 1.019 89 N HN 0.600 nan 8.380 nan 0.000 0.435 90 R N 0.925 121.435 120.500 0.016 0.000 2.265 90 R HA 0.271 4.611 4.340 0.000 0.000 0.314 90 R C -0.613 175.654 176.300 -0.055 0.000 1.053 90 R CA -0.312 55.761 56.100 -0.044 0.000 0.931 90 R CB 0.746 30.981 30.300 -0.108 0.000 1.024 90 R HN 0.142 nan 8.270 nan 0.000 0.457 91 R N 2.073 122.533 120.500 -0.067 0.000 2.807 91 R HA 0.374 4.714 4.340 0.000 0.000 0.276 91 R C -0.120 176.215 176.300 0.057 0.000 0.979 91 R CA -0.942 55.106 56.100 -0.086 0.000 0.928 91 R CB 1.910 31.972 30.300 -0.396 0.000 1.191 91 R HN 0.752 nan 8.270 nan 0.000 0.471 92 G N -0.244 108.619 108.800 0.105 0.000 2.634 92 G HA2 0.136 4.096 3.960 0.000 0.000 0.255 92 G HA3 0.136 4.096 3.960 0.000 0.000 0.255 92 G C 0.959 175.947 174.900 0.146 0.000 1.205 92 G CA -0.540 44.650 45.100 0.151 0.000 0.884 92 G HN 0.894 nan 8.290 nan 0.000 0.549 93 C N -1.301 118.093 119.300 0.158 0.000 2.539 93 C HA 0.472 4.932 4.460 0.000 0.000 0.268 93 C C 2.173 177.214 174.990 0.085 0.000 1.395 93 C CA 0.255 59.342 59.018 0.115 0.000 1.757 93 C CB -0.916 26.893 27.740 0.116 0.000 1.851 93 C HN 1.913 nan 8.230 nan 0.000 0.545 94 G N 1.294 110.149 108.800 0.092 0.000 2.184 94 G HA2 -0.288 3.672 3.960 0.000 0.000 0.264 94 G HA3 -0.288 3.672 3.960 0.000 0.000 0.264 94 G C 0.490 175.427 174.900 0.063 0.000 0.975 94 G CA 0.927 46.072 45.100 0.077 0.000 0.642 94 G HN 0.645 nan 8.290 nan 0.000 0.536 95 I N -0.064 120.544 120.570 0.064 0.000 3.443 95 I HA 0.163 4.333 4.170 0.000 0.000 0.277 95 I C 2.088 178.238 176.117 0.055 0.000 1.169 95 I CA 0.435 61.767 61.300 0.052 0.000 1.419 95 I CB -0.228 37.799 38.000 0.045 0.000 1.331 95 I HN 0.485 nan 8.210 nan 0.000 0.458 96 C N 1.009 120.350 119.300 0.069 0.000 2.422 96 C HA 0.355 4.816 4.460 0.000 0.000 0.364 96 C C 1.920 176.949 174.990 0.066 0.000 1.251 96 C CA -0.576 58.483 59.018 0.068 0.000 2.441 96 C CB 1.285 29.076 27.740 0.085 0.000 2.393 96 C HN 0.376 nan 8.230 nan 0.000 0.606 97 R N 0.787 121.321 120.500 0.057 0.000 2.148 97 R HA -0.059 4.281 4.340 0.000 0.000 0.227 97 R C 1.998 178.331 176.300 0.055 0.000 1.103 97 R CA 1.333 57.461 56.100 0.047 0.000 0.983 97 R CB -0.222 30.098 30.300 0.033 0.000 0.874 97 R HN 0.735 nan 8.270 nan 0.000 0.451 98 N N 0.363 119.108 118.700 0.074 0.000 2.142 98 N HA -0.131 4.609 4.740 0.000 0.000 0.186 98 N C 1.736 177.309 175.510 0.105 0.000 1.023 98 N CA 1.175 54.281 53.050 0.094 0.000 0.852 98 N CB -0.243 38.331 38.487 0.145 0.000 0.998 98 N HN 0.219 nan 8.380 nan 0.000 0.424 99 C N 1.012 120.378 119.300 0.110 0.000 2.440 99 C HA -0.013 4.447 4.460 0.000 0.000 0.278 99 C C 2.820 177.865 174.990 0.092 0.000 1.295 99 C CA -0.025 59.061 59.018 0.112 0.000 1.738 99 C CB -1.210 26.604 27.740 0.124 0.000 1.987 99 C HN 0.427 nan 8.230 nan 0.000 0.492 100 L N 1.586 122.853 121.223 0.074 0.000 2.191 100 L HA -0.061 4.279 4.340 0.000 0.000 0.212 100 L C 2.021 178.917 176.870 0.044 0.000 1.103 100 L CA 1.621 56.495 54.840 0.057 0.000 0.769 100 L CB -0.080 42.007 42.059 0.046 0.000 0.908 100 L HN 0.363 nan 8.230 nan 0.000 0.438 101 V N -2.865 117.076 119.914 0.045 0.000 3.421 101 V HA 0.516 4.636 4.120 0.000 0.000 0.316 101 V C 1.209 177.326 176.094 0.039 0.000 1.347 101 V CA 0.180 62.499 62.300 0.032 0.000 1.183 101 V CB -0.756 31.080 31.823 0.022 0.000 1.092 101 V HN 0.496 nan 8.190 nan 0.000 0.433 102 G N 1.254 110.087 108.800 0.056 0.000 2.137 102 G HA2 -0.206 3.754 3.960 0.000 0.000 0.237 102 G HA3 -0.206 3.754 3.960 0.000 0.000 0.237 102 G C 0.175 175.132 174.900 0.094 0.000 1.002 102 G CA 0.174 45.312 45.100 0.063 0.000 0.702 102 G HN 0.505 nan 8.290 nan 0.000 0.515 103 R N -0.295 120.276 120.500 0.117 0.000 2.738 103 R HA 0.264 4.604 4.340 0.000 0.000 0.280 103 R C -1.890 174.512 176.300 0.171 0.000 1.456 103 R CA -1.342 54.859 56.100 0.169 0.000 1.612 103 R CB 1.097 31.516 30.300 0.199 0.000 1.286 103 R HN 0.258 nan 8.270 nan 0.000 0.660 104 P HA -0.115 nan 4.420 nan 0.000 0.234 104 P C 0.499 177.726 177.300 -0.121 0.000 1.167 104 P CA 0.783 63.899 63.100 0.028 0.000 0.763 104 P CB 0.269 31.975 31.700 0.010 0.000 0.835 105 D N -0.434 119.932 120.400 -0.057 0.000 2.263 105 D HA -0.180 4.460 4.640 0.000 0.000 0.208 105 D C 0.805 176.899 176.300 -0.342 0.000 0.971 105 D CA 0.880 54.749 54.000 -0.218 0.000 0.867 105 D CB -1.022 39.694 40.800 -0.140 0.000 0.929 105 D HN 0.245 nan 8.370 nan 0.000 0.492 106 F N 0.654 120.594 119.950 -0.017 0.000 2.772 106 F HA 0.203 4.731 4.527 0.001 0.000 0.302 106 F C 0.764 176.588 175.800 0.039 0.000 1.136 106 F CA -1.097 56.913 58.000 0.017 0.000 1.322 106 F CB 0.254 39.275 39.000 0.035 0.000 0.967 106 F HN -0.062 nan 8.300 nan 0.000 0.513 107 C N 1.438 120.827 119.300 0.148 0.000 2.563 107 C HA -0.033 4.427 4.460 0.000 0.000 0.411 107 C C 1.764 176.868 174.990 0.191 0.000 1.386 107 C CA 0.387 59.518 59.018 0.189 0.000 1.703 107 C CB -0.058 27.853 27.740 0.285 0.000 2.596 107 C HN 0.716 nan 8.230 nan 0.000 0.605 108 E N 1.270 121.566 120.200 0.159 0.000 2.452 108 E HA -0.031 4.319 4.350 0.000 0.000 0.197 108 E C 1.854 178.515 176.600 0.102 0.000 1.022 108 E CA 1.083 57.557 56.400 0.124 0.000 0.890 108 E CB 0.298 30.058 29.700 0.099 0.000 0.918 108 E HN 0.982 nan 8.360 nan 0.000 0.496 109 T N -3.822 110.799 114.554 0.111 0.000 3.023 109 T HA 0.211 4.561 4.350 0.000 0.000 0.249 109 T C 1.732 176.458 174.700 0.043 0.000 1.050 109 T CA 0.524 62.664 62.100 0.067 0.000 1.088 109 T CB 0.543 69.443 68.868 0.054 0.000 0.946 109 T HN 0.172 nan 8.240 nan 0.000 0.480 110 G N 1.601 110.467 108.800 0.111 0.000 2.184 110 G HA2 -0.232 3.728 3.960 0.000 0.000 0.264 110 G HA3 -0.232 3.728 3.960 0.000 0.000 0.264 110 G C 0.513 175.204 174.900 -0.348 0.000 0.975 110 G CA 0.345 45.442 45.100 -0.004 0.000 0.642 110 G HN 0.533 nan 8.290 nan 0.000 0.536 111 E N 0.193 120.303 120.200 -0.149 0.000 2.368 111 E HA 0.235 4.586 4.350 0.000 0.000 0.188 111 E C 1.091 177.632 176.600 -0.100 0.000 1.061 111 E CA -0.274 56.022 56.400 -0.174 0.000 0.933 111 E CB -0.421 29.242 29.700 -0.062 0.000 1.091 111 E HN 0.701 nan 8.360 nan 0.000 0.458 112 F N -0.409 119.575 119.950 0.056 0.000 2.435 112 F HA 0.545 5.072 4.527 0.000 0.000 0.316 112 F C 1.020 176.890 175.800 0.116 0.000 1.220 112 F CA -1.099 56.942 58.000 0.069 0.000 1.241 112 F CB 0.218 39.259 39.000 0.069 0.000 1.234 112 F HN -0.175 nan 8.300 nan 0.000 0.569 113 G N -0.107 108.864 108.800 0.285 0.000 2.388 113 G HA2 0.517 4.477 3.960 0.000 0.000 0.330 113 G HA3 0.517 4.477 3.960 0.000 0.000 0.330 113 G C -1.625 173.249 174.900 -0.044 0.000 1.142 113 G CA -0.799 44.339 45.100 0.063 0.000 0.908 113 G HN 0.712 nan 8.290 nan 0.000 0.473 114 E N 0.689 120.574 120.200 -0.525 0.000 2.220 114 E HA 0.447 4.797 4.350 0.000 0.000 0.256 114 E C 0.018 176.384 176.600 -0.390 0.000 0.881 114 E CA -0.676 55.449 56.400 -0.459 0.000 0.766 114 E CB 1.978 31.373 29.700 -0.509 0.000 1.187 114 E HN 0.694 nan 8.360 nan 0.000 0.419 115 A N 2.049 124.700 122.820 -0.281 0.000 2.566 115 A HA 0.332 4.652 4.320 0.000 0.000 0.245 115 A C 1.328 178.759 177.584 -0.256 0.000 1.056 115 A CA 1.135 52.958 52.037 -0.358 0.000 0.757 115 A CB -0.406 18.287 19.000 -0.512 0.000 0.979 115 A HN 0.938 nan 8.150 nan 0.000 0.508 116 G N 1.346 109.992 108.800 -0.258 0.000 2.162 116 G HA2 -0.256 3.704 3.960 0.000 0.000 0.260 116 G HA3 -0.256 3.704 3.960 0.000 0.000 0.260 116 G C 0.390 175.261 174.900 -0.049 0.000 0.976 116 G CA 0.937 45.962 45.100 -0.124 0.000 0.655 116 G HN 0.858 nan 8.290 nan 0.000 0.533 117 I N -1.091 119.415 120.570 -0.108 0.000 4.317 117 I HA 0.328 4.498 4.170 0.000 0.000 0.289 117 I C 0.379 176.494 176.117 -0.004 0.000 1.164 117 I CA 0.991 62.253 61.300 -0.064 0.000 1.312 117 I CB 0.591 38.530 38.000 -0.101 0.000 1.569 117 I HN 0.487 nan 8.210 nan 0.000 0.450 118 H N -1.302 117.729 119.070 -0.065 0.000 3.099 118 H HA 0.531 5.087 4.556 0.000 0.000 0.342 118 H C -0.054 175.223 175.328 -0.085 0.000 1.054 118 H CA -1.574 54.426 56.048 -0.079 0.000 1.328 118 H CB 1.056 30.759 29.762 -0.099 0.000 1.876 118 H HN 0.061 nan 8.280 nan 0.000 0.495 119 K N 0.858 121.280 120.400 0.037 0.000 3.584 119 K HA -0.220 4.100 4.320 0.000 0.000 0.300 119 K C -0.407 176.165 176.600 -0.045 0.000 1.285 119 K CA 1.636 57.922 56.287 -0.002 0.000 1.008 119 K CB -0.760 31.762 32.500 0.037 0.000 1.271 119 K HN 0.775 nan 8.250 nan 0.000 0.447 120 M N 1.481 121.026 119.600 -0.091 0.000 2.238 120 M HA 0.201 4.681 4.480 0.000 0.000 0.278 120 M C -1.696 174.529 176.300 -0.125 0.000 1.040 120 M CA -0.613 54.630 55.300 -0.095 0.000 0.969 120 M CB 1.619 34.100 32.600 -0.199 0.000 1.694 120 M HN -0.106 nan 8.290 nan 0.000 0.472 121 D N 3.336 123.704 120.400 -0.053 0.000 2.493 121 D HA 0.235 4.875 4.640 0.000 0.000 0.240 121 D C 0.487 176.579 176.300 -0.347 0.000 1.142 121 D CA 0.821 54.744 54.000 -0.127 0.000 0.872 121 D CB 1.301 42.048 40.800 -0.089 0.000 1.173 121 D HN 0.790 nan 8.370 nan 0.000 0.467 122 G N 0.588 109.132 108.800 -0.428 0.000 2.531 122 G HA2 0.270 4.230 3.960 0.000 0.000 0.253 122 G HA3 0.270 4.230 3.960 0.000 0.000 0.253 122 G C -0.006 174.346 174.900 -0.913 0.000 1.439 122 G CA -0.350 44.265 45.100 -0.809 0.000 1.056 122 G HN 0.431 nan 8.290 nan 0.000 0.555 123 F N -1.005 118.772 119.950 -0.289 0.000 2.683 123 F HA 0.409 4.936 4.527 0.000 0.000 0.306 123 F C 1.323 176.956 175.800 -0.279 0.000 1.102 123 F CA -0.267 57.428 58.000 -0.508 0.000 1.244 123 F CB 0.318 38.848 39.000 -0.783 0.000 1.029 123 F HN -0.018 nan 8.300 nan 0.000 0.545 124 M N 2.954 122.566 119.600 0.019 0.000 3.586 124 M HA 0.255 4.735 4.480 0.000 0.000 0.225 124 M C -0.190 176.223 176.300 0.189 0.000 1.428 124 M CA 0.400 55.832 55.300 0.220 0.000 1.613 124 M CB -0.453 32.306 32.600 0.266 0.000 1.063 124 M HN 0.105 nan 8.290 nan 0.000 0.593 125 R N -1.557 118.815 120.500 -0.215 0.000 2.710 125 R HA 0.429 4.769 4.340 0.000 0.000 0.270 125 R C -0.255 175.563 176.300 -0.803 0.000 1.021 125 R CA -0.984 54.937 56.100 -0.299 0.000 0.889 125 R CB 1.160 31.367 30.300 -0.155 0.000 1.243 125 R HN 0.166 nan 8.270 nan 0.000 0.464 126 E N 0.977 120.868 120.200 -0.516 0.000 2.097 126 E HA -0.103 4.247 4.350 0.000 0.000 0.196 126 E C -0.175 176.357 176.600 -0.115 0.000 1.000 126 E CA 2.123 58.327 56.400 -0.327 0.000 0.804 126 E CB 0.073 29.791 29.700 0.030 0.000 0.740 126 E HN 0.563 nan 8.360 nan 0.000 0.454 127 W N -0.950 120.294 121.300 -0.092 0.000 3.153 127 W HA 0.405 5.065 4.660 0.000 0.000 0.316 127 W C -1.918 174.689 176.519 0.147 0.000 1.255 127 W CA -1.229 56.092 57.345 -0.040 0.000 1.192 127 W CB -0.209 29.146 29.460 -0.176 0.000 1.400 127 W HN -0.007 nan 8.180 nan 0.000 0.568 128 W N 0.890 122.332 121.300 0.238 0.000 3.075 128 W HA 0.742 5.402 4.660 -0.000 0.000 0.334 128 W C -2.448 174.162 176.519 0.153 0.000 1.243 128 W CA -1.799 55.668 57.345 0.204 0.000 1.170 128 W CB 0.865 30.430 29.460 0.174 0.000 1.452 128 W HN 0.304 nan 8.180 nan 0.000 0.572 129 Y N 2.392 122.835 120.300 0.238 0.000 2.330 129 Y HA 0.433 4.983 4.550 0.000 0.000 0.336 129 Y C 0.108 176.090 175.900 0.137 0.000 1.036 129 Y CA 0.192 58.304 58.100 0.019 0.000 1.125 129 Y CB 1.377 39.866 38.460 0.049 0.000 1.194 129 Y HN 0.373 nan 8.280 nan 0.000 0.469 130 D N 0.637 121.124 120.400 0.146 0.000 2.559 130 D HA 0.125 4.765 4.640 0.000 0.000 0.250 130 D C -1.709 174.672 176.300 0.135 0.000 1.135 130 D CA -0.532 53.650 54.000 0.303 0.000 0.955 130 D CB 2.203 43.227 40.800 0.373 0.000 1.442 130 D HN 0.473 nan 8.370 nan 0.000 0.471 131 D N 0.540 121.078 120.400 0.231 0.000 2.225 131 D HA 0.209 4.849 4.640 0.000 0.000 0.248 131 D C -1.586 174.722 176.300 0.014 0.000 1.096 131 D CA -1.879 52.199 54.000 0.129 0.000 0.863 131 D CB 2.113 43.071 40.800 0.263 0.000 1.156 131 D HN 0.006 nan 8.370 nan 0.000 0.450 132 P HA -0.163 nan 4.420 nan 0.000 0.220 132 P C 0.955 178.250 177.300 -0.009 0.000 1.144 132 P CA 0.735 63.769 63.100 -0.109 0.000 0.800 132 P CB 0.493 32.275 31.700 0.135 0.000 0.772 133 K N -0.942 119.390 120.400 -0.113 0.000 2.288 133 K HA -0.065 4.255 4.320 0.000 0.000 0.201 133 K C 1.439 177.805 176.600 -0.391 0.000 1.048 133 K CA 0.959 57.083 56.287 -0.270 0.000 0.956 133 K CB -0.586 31.653 32.500 -0.435 0.000 0.746 133 K HN 0.325 nan 8.250 nan 0.000 0.461 134 Y N -0.158 120.134 120.300 -0.013 0.000 2.468 134 Y HA 0.245 4.796 4.550 0.000 0.000 0.268 134 Y C 0.445 176.294 175.900 -0.085 0.000 1.177 134 Y CA -0.262 57.803 58.100 -0.057 0.000 1.265 134 Y CB 0.205 38.645 38.460 -0.034 0.000 1.103 134 Y HN -0.222 nan 8.280 nan 0.000 0.522 135 L N 0.600 121.846 121.223 0.039 0.000 2.295 135 L HA 0.507 4.847 4.340 0.000 0.000 0.285 135 L C -0.571 176.366 176.870 0.112 0.000 1.035 135 L CA -0.942 53.912 54.840 0.023 0.000 0.806 135 L CB 1.680 43.642 42.059 -0.162 0.000 1.214 135 L HN -0.277 nan 8.230 nan 0.000 0.426 136 V N 3.296 123.263 119.914 0.089 0.000 2.427 136 V HA 0.255 4.375 4.120 0.000 0.000 0.286 136 V C 0.138 176.337 176.094 0.175 0.000 1.034 136 V CA -0.943 61.431 62.300 0.122 0.000 0.893 136 V CB 1.612 33.508 31.823 0.121 0.000 0.982 136 V HN 0.647 nan 8.190 nan 0.000 0.452 137 K N 5.119 125.618 120.400 0.165 0.000 2.368 137 K HA 0.392 4.712 4.320 0.000 0.000 0.282 137 K C -0.729 175.929 176.600 0.096 0.000 1.035 137 K CA -0.183 56.187 56.287 0.137 0.000 0.973 137 K CB 0.617 33.144 32.500 0.045 0.000 0.957 137 K HN 0.409 nan 8.250 nan 0.000 0.474 138 I N 5.659 126.288 120.570 0.098 0.000 2.354 138 I HA 0.223 4.393 4.170 0.000 0.000 0.286 138 I C -2.231 173.920 176.117 0.057 0.000 1.007 138 I CA -2.998 58.349 61.300 0.079 0.000 1.167 138 I CB 0.888 38.948 38.000 0.100 0.000 1.320 138 I HN 0.276 nan 8.210 nan 0.000 0.458 139 P HA 0.100 nan 4.420 nan 0.000 0.265 139 P C 0.533 177.854 177.300 0.035 0.000 1.193 139 P CA -0.098 63.016 63.100 0.022 0.000 0.765 139 P CB 0.863 32.566 31.700 0.004 0.000 0.823 140 K N 1.357 121.778 120.400 0.035 0.000 2.209 140 K HA -0.128 4.192 4.320 0.000 0.000 0.204 140 K C 1.850 178.475 176.600 0.041 0.000 1.048 140 K CA 1.710 58.024 56.287 0.045 0.000 0.940 140 K CB -0.495 32.028 32.500 0.039 0.000 0.729 140 K HN 0.517 nan 8.250 nan 0.000 0.451 141 S N 0.542 116.259 115.700 0.027 0.000 2.507 141 S HA -0.100 4.370 4.470 0.000 0.000 0.235 141 S C 1.408 176.023 174.600 0.024 0.000 0.988 141 S CA 0.904 59.117 58.200 0.023 0.000 0.944 141 S CB -0.661 62.546 63.200 0.012 0.000 0.762 141 S HN 0.484 nan 8.310 nan 0.000 0.526 142 I N -1.895 118.690 120.570 0.026 0.000 3.762 142 I HA 0.466 4.636 4.170 0.000 0.000 0.333 142 I C 1.348 177.488 176.117 0.038 0.000 1.566 142 I CA -0.466 60.848 61.300 0.023 0.000 1.129 142 I CB 0.088 38.090 38.000 0.005 0.000 1.218 142 I HN 0.064 nan 8.210 nan 0.000 0.456 143 E N 2.718 122.954 120.200 0.061 0.000 2.097 143 E HA -0.306 4.044 4.350 0.000 0.000 0.196 143 E C 1.560 178.193 176.600 0.056 0.000 1.000 143 E CA 2.471 58.933 56.400 0.103 0.000 0.804 143 E CB 0.110 29.898 29.700 0.146 0.000 0.740 143 E HN 0.803 nan 8.360 nan 0.000 0.454 144 D N 0.743 121.154 120.400 0.018 0.000 2.117 144 D HA -0.203 4.437 4.640 0.000 0.000 0.198 144 D C 2.058 178.289 176.300 -0.115 0.000 0.982 144 D CA 1.709 55.672 54.000 -0.062 0.000 0.828 144 D CB -0.632 40.161 40.800 -0.012 0.000 0.967 144 D HN 0.605 nan 8.370 nan 0.000 0.464 145 I N -3.610 116.934 120.570 -0.043 0.000 4.018 145 I HA 0.485 4.655 4.170 0.000 0.000 0.337 145 I C 1.907 178.016 176.117 -0.013 0.000 1.327 145 I CA 0.027 61.313 61.300 -0.023 0.000 1.100 145 I CB 0.218 38.237 38.000 0.032 0.000 1.025 145 I HN -0.039 nan 8.210 nan 0.000 0.396 146 G N 1.940 110.735 108.800 -0.009 0.000 2.470 146 G HA2 -0.246 3.715 3.960 0.000 0.000 0.220 146 G HA3 -0.246 3.715 3.960 0.000 0.000 0.220 146 G C 1.431 176.348 174.900 0.027 0.000 1.121 146 G CA 0.783 45.893 45.100 0.018 0.000 0.766 146 G HN 0.422 nan 8.290 nan 0.000 0.553 147 I N 0.612 121.187 120.570 0.008 0.000 2.423 147 I HA -0.091 4.079 4.170 0.000 0.000 0.254 147 I C 2.392 178.520 176.117 0.017 0.000 1.151 147 I CA 0.813 62.129 61.300 0.027 0.000 1.421 147 I CB -0.052 37.946 38.000 -0.002 0.000 1.079 147 I HN 0.130 nan 8.210 nan 0.000 0.431 148 L N -0.004 121.222 121.223 0.004 0.000 2.456 148 L HA -0.116 4.225 4.340 0.000 0.000 0.224 148 L C 2.504 179.352 176.870 -0.036 0.000 1.148 148 L CA 0.800 55.642 54.840 0.005 0.000 0.825 148 L CB -0.766 41.317 42.059 0.039 0.000 0.937 148 L HN 0.295 nan 8.230 nan 0.000 0.450 149 A N -0.591 122.201 122.820 -0.047 0.000 1.972 149 A HA -0.236 4.084 4.320 0.000 0.000 0.219 149 A C 2.319 179.719 177.584 -0.307 0.000 1.169 149 A CA 1.425 53.394 52.037 -0.114 0.000 0.635 149 A CB -0.339 18.647 19.000 -0.022 0.000 0.810 149 A HN 0.411 nan 8.150 nan 0.000 0.446 150 Q N -0.062 119.597 119.800 -0.235 0.000 1.990 150 Q HA -0.093 4.247 4.340 0.000 0.000 0.200 150 Q C -0.666 175.174 176.000 -0.268 0.000 0.980 150 Q CA 2.016 57.589 55.803 -0.384 0.000 0.832 150 Q CB -1.034 27.717 28.738 0.022 0.000 0.897 150 Q HN 0.484 nan 8.270 nan 0.000 0.427 151 P HA -0.137 nan 4.420 nan 0.000 0.218 151 P C 1.661 178.912 177.300 -0.082 0.000 1.149 151 P CA 0.820 63.911 63.100 -0.015 0.000 0.817 151 P CB -0.222 31.504 31.700 0.043 0.000 0.785 152 L N 0.158 121.308 121.223 -0.122 0.000 2.131 152 L HA -0.016 4.324 4.340 0.000 0.000 0.210 152 L C 2.402 179.162 176.870 -0.184 0.000 1.092 152 L CA 1.621 56.377 54.840 -0.139 0.000 0.759 152 L CB -1.594 40.410 42.059 -0.091 0.000 0.903 152 L HN -0.104 nan 8.230 nan 0.000 0.435 153 A N -0.690 121.967 122.820 -0.272 0.000 1.908 153 A HA -0.229 4.091 4.320 0.000 0.000 0.218 153 A C 1.962 179.476 177.584 -0.117 0.000 1.181 153 A CA 1.895 53.787 52.037 -0.241 0.000 0.627 153 A CB -0.766 17.814 19.000 -0.699 0.000 0.818 153 A HN 0.528 nan 8.150 nan 0.000 0.445 154 D N -0.016 120.329 120.400 -0.091 0.000 2.144 154 D HA -0.123 4.517 4.640 0.000 0.000 0.199 154 D C 1.804 178.106 176.300 0.002 0.000 0.984 154 D CA 1.263 55.285 54.000 0.037 0.000 0.834 154 D CB -0.310 40.624 40.800 0.223 0.000 0.955 154 D HN 0.566 nan 8.370 nan 0.000 0.465 155 I N 1.075 121.512 120.570 -0.221 0.000 2.406 155 I HA -0.151 4.019 4.170 0.000 0.000 0.249 155 I C 2.317 178.192 176.117 -0.403 0.000 1.122 155 I CA 0.644 61.577 61.300 -0.612 0.000 1.431 155 I CB -0.051 37.372 38.000 -0.962 0.000 1.087 155 I HN -0.141 nan 8.210 nan 0.000 0.424 156 E N 1.237 121.308 120.200 -0.215 0.000 2.058 156 E HA -0.280 4.070 4.350 0.000 0.000 0.194 156 E C 2.090 178.645 176.600 -0.077 0.000 0.997 156 E CA 1.148 57.519 56.400 -0.048 0.000 0.801 156 E CB -0.374 29.385 29.700 0.098 0.000 0.746 156 E HN 0.346 nan 8.360 nan 0.000 0.450 157 K N 1.108 121.315 120.400 -0.322 0.000 2.057 157 K HA -0.084 4.236 4.320 0.000 0.000 0.207 157 K C 2.209 178.729 176.600 -0.133 0.000 1.049 157 K CA 1.210 57.143 56.287 -0.589 0.000 0.931 157 K CB -0.117 31.912 32.500 -0.785 0.000 0.714 157 K HN -0.053 nan 8.250 nan 0.000 0.440 158 S N 1.383 117.062 115.700 -0.035 0.000 2.356 158 S HA -0.081 4.389 4.470 0.000 0.000 0.223 158 S C 2.086 176.778 174.600 0.154 0.000 1.032 158 S CA 1.390 59.671 58.200 0.136 0.000 1.005 158 S CB -0.204 63.193 63.200 0.328 0.000 0.867 158 S HN 0.304 nan 8.310 nan 0.000 0.449 159 I N 1.373 121.983 120.570 0.067 0.000 2.252 159 I HA -0.170 4.000 4.170 0.000 0.000 0.245 159 I C 2.720 178.912 176.117 0.124 0.000 1.102 159 I CA 1.227 62.576 61.300 0.082 0.000 1.385 159 I CB -0.435 37.488 38.000 -0.129 0.000 1.064 159 I HN 0.405 nan 8.210 nan 0.000 0.414 160 E N 1.454 121.718 120.200 0.107 0.000 2.058 160 E HA -0.322 4.028 4.350 0.000 0.000 0.194 160 E C 2.099 178.769 176.600 0.118 0.000 0.997 160 E CA 1.789 58.260 56.400 0.118 0.000 0.801 160 E CB -0.062 29.741 29.700 0.172 0.000 0.746 160 E HN 0.484 nan 8.360 nan 0.000 0.450 161 E N 0.169 120.447 120.200 0.131 0.000 2.072 161 E HA -0.180 4.170 4.350 0.000 0.000 0.191 161 E C 2.221 178.886 176.600 0.108 0.000 0.985 161 E CA 1.159 57.643 56.400 0.141 0.000 0.801 161 E CB -0.100 29.711 29.700 0.186 0.000 0.750 161 E HN 0.376 nan 8.360 nan 0.000 0.452 162 I N 0.894 121.543 120.570 0.131 0.000 2.208 162 I HA -0.310 3.861 4.170 0.000 0.000 0.245 162 I C 2.305 178.443 176.117 0.036 0.000 1.097 162 I CA 0.983 62.347 61.300 0.106 0.000 1.363 162 I CB -0.162 37.974 38.000 0.226 0.000 1.051 162 I HN 0.213 nan 8.210 nan 0.000 0.413 163 L N -0.041 121.239 121.223 0.095 0.000 2.093 163 L HA -0.171 4.169 4.340 0.000 0.000 0.208 163 L C 2.445 179.327 176.870 0.021 0.000 1.085 163 L CA 1.260 56.148 54.840 0.080 0.000 0.755 163 L CB -0.638 41.488 42.059 0.113 0.000 0.904 163 L HN 0.250 nan 8.230 nan 0.000 0.435 164 E N -0.020 120.198 120.200 0.030 0.000 2.031 164 E HA -0.202 4.148 4.350 0.000 0.000 0.193 164 E C 2.299 178.885 176.600 -0.023 0.000 0.994 164 E CA 1.418 57.826 56.400 0.014 0.000 0.800 164 E CB -0.125 29.594 29.700 0.031 0.000 0.752 164 E HN 0.218 nan 8.360 nan 0.000 0.447 165 V N 1.510 121.403 119.914 -0.035 0.000 2.392 165 V HA -0.240 3.880 4.120 0.000 0.000 0.249 165 V C 2.109 178.113 176.094 -0.151 0.000 1.059 165 V CA 1.513 63.771 62.300 -0.070 0.000 1.051 165 V CB -0.362 31.429 31.823 -0.053 0.000 0.658 165 V HN 0.269 nan 8.190 nan 0.000 0.455 166 Q N -0.343 119.309 119.800 -0.246 0.000 2.472 166 Q HA -0.065 4.275 4.340 0.000 0.000 0.208 166 Q C 2.056 177.923 176.000 -0.222 0.000 0.958 166 Q CA 0.579 56.112 55.803 -0.449 0.000 0.932 166 Q CB -0.235 27.885 28.738 -1.030 0.000 1.007 166 Q HN 0.622 nan 8.270 nan 0.000 0.508 167 K N 0.795 121.140 120.400 -0.091 0.000 2.360 167 K HA -0.135 4.185 4.320 0.000 0.000 0.201 167 K C 1.939 178.524 176.600 -0.026 0.000 1.046 167 K CA 0.739 57.014 56.287 -0.020 0.000 0.945 167 K CB -0.044 32.455 32.500 -0.001 0.000 0.750 167 K HN 0.243 nan 8.250 nan 0.000 0.464 168 R N 0.635 121.098 120.500 -0.061 0.000 2.152 168 R HA -0.049 4.291 4.340 0.000 0.000 0.232 168 R C 0.397 176.677 176.300 -0.034 0.000 1.117 168 R CA 0.741 56.812 56.100 -0.048 0.000 0.981 168 R CB -0.586 29.676 30.300 -0.063 0.000 0.870 168 R HN -0.132 nan 8.270 nan 0.000 0.451 169 V N 3.601 123.484 119.914 -0.051 0.000 2.470 169 V HA 0.081 4.201 4.120 0.000 0.000 0.276 169 V C -1.354 174.778 176.094 0.062 0.000 1.040 169 V CA -1.267 61.037 62.300 0.008 0.000 1.008 169 V CB 1.309 33.140 31.823 0.012 0.000 0.990 169 V HN 0.111 nan 8.190 nan 0.000 0.477 170 P HA -0.114 nan 4.420 nan 0.000 0.216 170 P C 0.120 177.471 177.300 0.084 0.000 1.157 170 P CA 1.196 64.332 63.100 0.060 0.000 0.880 170 P CB 0.159 31.888 31.700 0.049 0.000 0.791 171 V N -1.633 118.349 119.914 0.113 0.000 2.462 171 V HA 0.188 4.309 4.120 0.000 0.000 0.288 171 V C -0.592 175.631 176.094 0.216 0.000 1.020 171 V CA -0.532 61.846 62.300 0.130 0.000 0.857 171 V CB 1.548 33.419 31.823 0.080 0.000 1.013 171 V HN 0.097 nan 8.190 nan 0.000 0.431 172 W N 3.914 125.225 121.300 0.019 0.000 3.127 172 W HA 0.209 4.869 4.660 0.000 0.000 0.344 172 W C 1.407 177.940 176.519 0.025 0.000 1.151 172 W CA 0.314 57.672 57.345 0.022 0.000 1.765 172 W CB 0.449 29.926 29.460 0.028 0.000 1.085 172 W HN 0.637 nan 8.180 nan 0.000 0.596 173 T N -0.982 113.611 114.554 0.065 0.000 2.788 173 T HA 0.360 4.710 4.350 0.000 0.000 0.287 173 T C 0.568 175.216 174.700 -0.087 0.000 1.007 173 T CA -0.574 61.502 62.100 -0.040 0.000 1.005 173 T CB 0.994 69.875 68.868 0.023 0.000 1.012 173 T HN -0.094 nan 8.240 nan 0.000 0.530 174 c N 0.430 118.976 118.600 -0.091 0.000 2.464 174 c HA 0.394 4.964 4.570 0.000 0.000 0.398 174 c C 2.063 176.129 174.090 -0.040 0.000 1.451 174 c CA -0.526 55.753 56.329 -0.083 0.000 1.986 174 c CB 0.508 42.961 42.510 -0.094 0.000 2.004 174 c HN 0.960 nan 8.230 nan 0.000 0.530 175 D N 0.997 121.376 120.400 -0.035 0.000 2.221 175 D HA -0.113 4.527 4.640 0.000 0.000 0.204 175 D C 1.172 177.465 176.300 -0.011 0.000 0.982 175 D CA 1.573 55.561 54.000 -0.019 0.000 0.857 175 D CB -0.309 40.480 40.800 -0.018 0.000 0.934 175 D HN 0.756 nan 8.370 nan 0.000 0.475 176 D N -1.835 118.557 120.400 -0.013 0.000 2.368 176 D HA 0.184 4.825 4.640 0.000 0.000 0.218 176 D C 1.440 177.740 176.300 0.001 0.000 1.112 176 D CA 0.536 54.534 54.000 -0.004 0.000 0.834 176 D CB 0.009 40.808 40.800 -0.002 0.000 0.953 176 D HN 0.136 nan 8.370 nan 0.000 0.505 177 G N 0.035 108.834 108.800 -0.002 0.000 2.179 177 G HA2 -0.301 3.659 3.960 0.000 0.000 0.260 177 G HA3 -0.301 3.659 3.960 0.000 0.000 0.260 177 G C 0.590 175.495 174.900 0.009 0.000 0.977 177 G CA 0.877 45.981 45.100 0.007 0.000 0.641 177 G HN 0.833 nan 8.290 nan 0.000 0.533 178 T N -2.053 112.500 114.554 -0.001 0.000 2.893 178 T HA 0.717 5.067 4.350 0.000 0.000 0.279 178 T C 1.177 175.856 174.700 -0.035 0.000 0.991 178 T CA -0.349 61.753 62.100 0.003 0.000 0.950 178 T CB 1.358 70.236 68.868 0.016 0.000 1.223 178 T HN 0.386 nan 8.240 nan 0.000 0.585 179 L N 1.262 122.467 121.223 -0.029 0.000 2.791 179 L HA 0.297 4.637 4.340 0.000 0.000 0.239 179 L C 1.440 178.261 176.870 -0.081 0.000 1.203 179 L CA -0.335 54.438 54.840 -0.111 0.000 1.002 179 L CB -0.539 41.477 42.059 -0.073 0.000 1.295 179 L HN 0.541 nan 8.230 nan 0.000 0.504 180 N N 0.645 119.324 118.700 -0.035 0.000 2.289 180 N HA -0.161 4.579 4.740 0.000 0.000 0.184 180 N C 1.905 177.397 175.510 -0.031 0.000 1.016 180 N CA 1.447 54.493 53.050 -0.005 0.000 0.872 180 N CB -0.249 38.243 38.487 0.010 0.000 0.973 180 N HN 0.562 nan 8.380 nan 0.000 0.433 181 c N 0.056 118.608 118.600 -0.081 0.000 2.539 181 c HA 0.299 4.870 4.570 0.000 0.000 0.268 181 c C 0.731 174.742 174.090 -0.132 0.000 1.395 181 c CA -0.760 55.514 56.329 -0.093 0.000 1.757 181 c CB -0.507 41.938 42.510 -0.108 0.000 1.851 181 c HN -0.006 nan 8.230 nan 0.000 0.545 182 R N 2.482 122.869 120.500 -0.187 0.000 2.390 182 R HA 0.434 4.775 4.340 0.000 0.000 0.291 182 R C -0.416 175.841 176.300 -0.072 0.000 1.070 182 R CA 0.312 56.272 56.100 -0.233 0.000 1.014 182 R CB 0.531 30.547 30.300 -0.475 0.000 1.007 182 R HN 0.592 nan 8.270 nan 0.000 0.466 183 K N 1.636 122.018 120.400 -0.031 0.000 2.244 183 K HA 0.460 4.781 4.320 0.000 0.000 0.260 183 K C -0.672 176.056 176.600 0.214 0.000 0.951 183 K CA -0.782 55.576 56.287 0.119 0.000 0.826 183 K CB 2.233 34.665 32.500 -0.114 0.000 1.108 183 K HN 0.179 nan 8.250 nan 0.000 0.433 184 V N 3.689 123.750 119.914 0.246 0.000 2.495 184 V HA 0.294 4.414 4.120 0.000 0.000 0.298 184 V C -0.853 175.289 176.094 0.080 0.000 1.031 184 V CA -1.027 61.278 62.300 0.009 0.000 0.871 184 V CB 1.552 33.088 31.823 -0.477 0.000 0.988 184 V HN 0.549 nan 8.190 nan 0.000 0.432 185 L N 6.411 127.475 121.223 -0.265 0.000 2.265 185 L HA 0.596 4.936 4.340 0.000 0.000 0.289 185 L C -0.383 176.313 176.870 -0.290 0.000 1.033 185 L CA 0.116 54.642 54.840 -0.523 0.000 0.814 185 L CB 1.462 42.803 42.059 -1.197 0.000 1.203 185 L HN 0.467 nan 8.230 nan 0.000 0.423 186 V N 6.483 126.306 119.914 -0.152 0.000 2.333 186 V HA 0.318 4.438 4.120 0.000 0.000 0.274 186 V C -0.118 175.915 176.094 -0.103 0.000 1.028 186 V CA -0.633 61.591 62.300 -0.128 0.000 0.851 186 V CB 1.413 33.219 31.823 -0.029 0.000 1.000 186 V HN 0.491 nan 8.190 nan 0.000 0.456 187 V N 5.118 124.956 119.914 -0.127 0.000 2.348 187 V HA 0.831 4.951 4.120 0.000 0.000 0.270 187 V C 0.715 176.791 176.094 -0.030 0.000 1.037 187 V CA 0.458 62.722 62.300 -0.061 0.000 0.872 187 V CB 0.397 32.175 31.823 -0.075 0.000 1.002 187 V HN 1.233 nan 8.190 nan 0.000 0.464 188 G N 3.444 112.247 108.800 0.006 0.000 2.697 188 G HA2 0.110 4.070 3.960 0.000 0.000 0.686 188 G HA3 0.110 4.070 3.960 0.000 0.000 0.686 188 G C -0.341 174.582 174.900 0.038 0.000 1.179 188 G CA -0.127 44.990 45.100 0.028 0.000 0.765 188 G HN 1.106 nan 8.290 nan 0.000 0.649 189 T N -0.649 113.939 114.554 0.056 0.000 2.765 189 T HA 0.981 5.331 4.350 0.000 0.000 0.251 189 T C 1.295 176.020 174.700 0.041 0.000 1.027 189 T CA 0.650 62.787 62.100 0.061 0.000 1.030 189 T CB 1.355 70.286 68.868 0.104 0.000 1.935 189 T HN 2.997 nan 8.240 nan 0.000 0.563 190 G N 1.481 110.293 108.800 0.020 0.000 2.767 190 G HA2 -0.042 3.918 3.960 0.000 0.000 0.686 190 G HA3 -0.042 3.918 3.960 0.000 0.000 0.686 190 G C -1.747 173.172 174.900 0.032 0.000 1.213 190 G CA -0.297 44.822 45.100 0.031 0.000 0.803 190 G HN 0.610 nan 8.290 nan 0.000 0.603 191 P HA -0.175 nan 4.420 nan 0.000 0.216 191 P C 2.151 179.475 177.300 0.040 0.000 1.157 191 P CA 1.711 64.831 63.100 0.033 0.000 0.880 191 P CB 0.097 31.826 31.700 0.050 0.000 0.791 192 I N 0.009 120.624 120.570 0.075 0.000 2.127 192 I HA -0.157 4.013 4.170 0.000 0.000 0.241 192 I C 2.701 178.891 176.117 0.122 0.000 1.075 192 I CA 2.147 63.497 61.300 0.082 0.000 1.334 192 I CB -2.298 35.797 38.000 0.159 0.000 1.040 192 I HN 0.034 nan 8.210 nan 0.000 0.405 193 G N 0.301 109.162 108.800 0.101 0.000 2.422 193 G HA2 -0.146 3.814 3.960 0.000 0.000 0.218 193 G HA3 -0.146 3.814 3.960 0.000 0.000 0.218 193 G C 1.873 176.823 174.900 0.082 0.000 1.146 193 G CA 0.880 46.037 45.100 0.096 0.000 0.769 193 G HN 0.282 nan 8.290 nan 0.000 0.547 194 V N 0.745 120.675 119.914 0.028 0.000 2.358 194 V HA -0.096 4.025 4.120 0.000 0.000 0.246 194 V C 2.899 178.946 176.094 -0.077 0.000 1.047 194 V CA 1.394 63.672 62.300 -0.036 0.000 1.035 194 V CB -0.336 31.453 31.823 -0.056 0.000 0.658 194 V HN 0.345 nan 8.190 nan 0.000 0.452 195 L N -1.668 119.525 121.223 -0.051 0.000 2.093 195 L HA -0.137 4.203 4.340 0.000 0.000 0.208 195 L C 2.372 179.166 176.870 -0.127 0.000 1.085 195 L CA 1.588 56.375 54.840 -0.089 0.000 0.755 195 L CB -0.555 41.458 42.059 -0.076 0.000 0.904 195 L HN 0.234 nan 8.230 nan 0.000 0.435 196 F N 0.260 120.133 119.950 -0.128 0.000 2.126 196 F HA -0.271 4.256 4.527 0.000 0.000 0.299 196 F C 2.654 178.470 175.800 0.026 0.000 1.096 196 F CA 1.964 59.911 58.000 -0.089 0.000 1.255 196 F CB -0.581 38.394 39.000 -0.042 0.000 0.997 196 F HN 0.013 nan 8.300 nan 0.000 0.479 197 T N 0.626 115.291 114.554 0.185 0.000 2.684 197 T HA -0.202 4.149 4.350 0.000 0.000 0.267 197 T C 2.128 176.776 174.700 -0.086 0.000 1.036 197 T CA 1.412 63.559 62.100 0.078 0.000 1.148 197 T CB -0.592 68.268 68.868 -0.013 0.000 0.863 197 T HN 0.157 nan 8.240 nan 0.000 0.436 198 L N 0.100 121.153 121.223 -0.284 0.000 2.046 198 L HA -0.066 4.274 4.340 0.000 0.000 0.208 198 L C 2.423 179.113 176.870 -0.301 0.000 1.077 198 L CA 0.814 55.300 54.840 -0.589 0.000 0.747 198 L CB -0.431 40.925 42.059 -1.171 0.000 0.896 198 L HN 0.210 nan 8.230 nan 0.000 0.432 199 L N -1.304 119.832 121.223 -0.146 0.000 2.095 199 L HA -0.104 4.236 4.340 0.000 0.000 0.204 199 L C 2.233 178.921 176.870 -0.303 0.000 1.080 199 L CA 1.614 56.322 54.840 -0.221 0.000 0.759 199 L CB -0.540 41.316 42.059 -0.339 0.000 0.914 199 L HN -0.013 nan 8.230 nan 0.000 0.439 200 F N 0.085 120.014 119.950 -0.034 0.000 2.171 200 F HA -0.164 4.363 4.527 0.000 0.000 0.300 200 F C 2.538 178.381 175.800 0.072 0.000 1.090 200 F CA 1.163 59.223 58.000 0.100 0.000 1.293 200 F CB -0.486 38.611 39.000 0.162 0.000 1.013 200 F HN 0.054 nan 8.300 nan 0.000 0.486 201 R N -0.402 120.203 120.500 0.175 0.000 2.092 201 R HA -0.075 4.265 4.340 0.000 0.000 0.231 201 R C 2.088 178.493 176.300 0.174 0.000 1.119 201 R CA 1.573 57.743 56.100 0.117 0.000 0.970 201 R CB -1.652 28.622 30.300 -0.043 0.000 0.864 201 R HN 0.226 nan 8.270 nan 0.000 0.440 202 T N 0.738 115.371 114.554 0.132 0.000 2.788 202 T HA -0.130 4.220 4.350 0.000 0.000 0.268 202 T C 1.326 176.114 174.700 0.148 0.000 1.044 202 T CA 1.170 63.353 62.100 0.138 0.000 1.139 202 T CB -0.249 68.647 68.868 0.046 0.000 0.867 202 T HN 0.166 nan 8.240 nan 0.000 0.454 203 Y N 0.750 121.139 120.300 0.148 0.000 2.561 203 Y HA 0.283 4.833 4.550 0.000 0.000 0.291 203 Y C 2.156 178.151 175.900 0.158 0.000 1.141 203 Y CA -0.216 57.976 58.100 0.155 0.000 1.303 203 Y CB -0.658 37.909 38.460 0.177 0.000 1.015 203 Y HN 0.384 nan 8.280 nan 0.000 0.547 204 G N -0.681 108.297 108.800 0.296 0.000 2.176 204 G HA2 -0.250 3.710 3.960 0.000 0.000 0.232 204 G HA3 -0.250 3.710 3.960 0.000 0.000 0.232 204 G C -0.081 174.916 174.900 0.162 0.000 0.986 204 G CA -0.116 45.101 45.100 0.195 0.000 0.643 204 G HN 0.144 nan 8.290 nan 0.000 0.522 205 L N 1.361 122.715 121.223 0.219 0.000 2.452 205 L HA 0.473 4.813 4.340 0.000 0.000 0.267 205 L C 0.957 177.893 176.870 0.110 0.000 1.188 205 L CA -0.016 54.912 54.840 0.145 0.000 0.821 205 L CB 0.476 42.635 42.059 0.166 0.000 1.102 205 L HN 0.252 nan 8.230 nan 0.000 0.470 206 E N 0.711 120.965 120.200 0.090 0.000 2.338 206 E HA 0.373 4.723 4.350 0.000 0.000 0.272 206 E C -1.110 175.587 176.600 0.161 0.000 1.029 206 E CA -0.332 56.126 56.400 0.097 0.000 0.872 206 E CB 1.260 31.077 29.700 0.195 0.000 1.015 206 E HN 0.228 nan 8.360 nan 0.000 0.417 207 V N 3.690 123.630 119.914 0.044 0.000 2.656 207 V HA 0.293 4.413 4.120 0.000 0.000 0.307 207 V C -0.809 175.306 176.094 0.035 0.000 1.051 207 V CA -0.944 61.427 62.300 0.118 0.000 0.893 207 V CB 1.564 33.418 31.823 0.052 0.000 0.999 207 V HN 0.660 nan 8.190 nan 0.000 0.426 208 W N 4.926 126.264 121.300 0.064 0.000 2.471 208 W HA 0.584 5.244 4.660 0.000 0.000 0.318 208 W C -0.402 176.084 176.519 -0.055 0.000 1.034 208 W CA -0.679 56.693 57.345 0.044 0.000 1.224 208 W CB 1.944 31.467 29.460 0.105 0.000 1.335 208 W HN 0.423 nan 8.180 nan 0.000 0.452 209 M N 3.027 122.691 119.600 0.106 0.000 2.277 209 M HA 0.565 5.045 4.480 0.000 0.000 0.350 209 M C 0.133 176.325 176.300 -0.180 0.000 1.180 209 M CA -0.131 55.178 55.300 0.016 0.000 1.103 209 M CB 1.344 34.010 32.600 0.111 0.000 1.577 209 M HN 0.339 nan 8.290 nan 0.000 0.459 210 A N 2.896 125.621 122.820 -0.160 0.000 2.398 210 A HA 0.804 5.124 4.320 0.000 0.000 0.301 210 A C -1.197 176.296 177.584 -0.153 0.000 1.041 210 A CA -0.673 51.232 52.037 -0.221 0.000 0.711 210 A CB 1.310 20.373 19.000 0.106 0.000 1.240 210 A HN 0.776 nan 8.150 nan 0.000 0.420 211 N N 0.285 118.852 118.700 -0.221 0.000 2.525 211 N HA 0.331 5.071 4.740 0.000 0.000 0.270 211 N C -0.699 174.779 175.510 -0.052 0.000 1.321 211 N CA -0.644 52.391 53.050 -0.025 0.000 0.797 211 N CB 1.892 40.449 38.487 0.116 0.000 1.529 211 N HN 0.589 nan 8.380 nan 0.000 0.491 212 R N 1.334 121.825 120.500 -0.015 0.000 4.464 212 R HA 0.173 4.513 4.340 0.000 0.000 0.229 212 R C -0.105 176.190 176.300 -0.010 0.000 1.916 212 R CA 0.207 56.280 56.100 -0.044 0.000 1.601 212 R CB -0.461 29.826 30.300 -0.023 0.000 1.315 212 R HN 0.524 nan 8.270 nan 0.000 0.725 213 R N -2.210 118.305 120.500 0.025 0.000 2.832 213 R HA 0.239 4.580 4.340 0.000 0.000 0.283 213 R C -1.309 175.070 176.300 0.130 0.000 0.998 213 R CA -1.084 55.049 56.100 0.055 0.000 0.843 213 R CB 0.581 30.922 30.300 0.068 0.000 1.332 213 R HN -0.182 nan 8.270 nan 0.000 0.490 214 E N 0.892 121.130 120.200 0.063 0.000 2.345 214 E HA 0.363 4.713 4.350 0.000 0.000 0.259 214 E C -2.160 174.359 176.600 -0.135 0.000 1.117 214 E CA -1.839 54.559 56.400 -0.004 0.000 0.913 214 E CB 0.706 30.379 29.700 -0.045 0.000 1.057 214 E HN 0.337 nan 8.360 nan 0.000 0.432 215 P HA 0.021 nan 4.420 nan 0.000 0.272 215 P C -0.079 177.096 177.300 -0.208 0.000 1.223 215 P CA -0.059 62.742 63.100 -0.498 0.000 0.784 215 P CB 0.309 31.561 31.700 -0.747 0.000 0.923 216 T N -2.393 112.080 114.554 -0.136 0.000 2.770 216 T HA 0.120 4.470 4.350 0.000 0.000 0.281 216 T C 1.193 175.832 174.700 -0.102 0.000 0.981 216 T CA -0.385 61.666 62.100 -0.081 0.000 0.955 216 T CB 0.507 69.333 68.868 -0.071 0.000 1.060 216 T HN 0.496 nan 8.240 nan 0.000 0.531 217 E N -0.450 119.707 120.200 -0.071 0.000 2.051 217 E HA -0.141 4.209 4.350 0.000 0.000 0.192 217 E C 2.066 178.619 176.600 -0.078 0.000 0.991 217 E CA 1.236 57.595 56.400 -0.069 0.000 0.799 217 E CB -0.268 29.405 29.700 -0.046 0.000 0.748 217 E HN 0.515 nan 8.360 nan 0.000 0.449 218 V N 1.389 121.259 119.914 -0.074 0.000 2.287 218 V HA -0.284 3.836 4.120 0.000 0.000 0.248 218 V C 2.157 178.193 176.094 -0.095 0.000 1.053 218 V CA 2.373 64.627 62.300 -0.077 0.000 1.027 218 V CB -0.651 31.130 31.823 -0.070 0.000 0.646 218 V HN 0.306 nan 8.190 nan 0.000 0.447 219 E N -0.329 119.809 120.200 -0.103 0.000 2.077 219 E HA -0.306 4.044 4.350 0.000 0.000 0.193 219 E C 2.275 178.788 176.600 -0.144 0.000 0.989 219 E CA 1.434 57.766 56.400 -0.113 0.000 0.800 219 E CB -0.211 29.420 29.700 -0.116 0.000 0.746 219 E HN 0.500 nan 8.360 nan 0.000 0.452 220 Q N 0.398 120.103 119.800 -0.160 0.000 2.124 220 Q HA -0.132 4.208 4.340 0.000 0.000 0.202 220 Q C 2.011 177.941 176.000 -0.117 0.000 0.977 220 Q CA 1.933 57.645 55.803 -0.152 0.000 0.850 220 Q CB -0.396 28.259 28.738 -0.139 0.000 0.901 220 Q HN 0.172 nan 8.270 nan 0.000 0.429 221 T N -0.484 114.008 114.554 -0.103 0.000 2.746 221 T HA -0.121 4.229 4.350 0.000 0.000 0.267 221 T C 1.761 176.389 174.700 -0.121 0.000 1.039 221 T CA 1.403 63.448 62.100 -0.093 0.000 1.142 221 T CB -0.384 68.438 68.868 -0.077 0.000 0.866 221 T HN 0.096 nan 8.240 nan 0.000 0.444 222 V N 1.373 121.199 119.914 -0.147 0.000 2.261 222 V HA -0.163 3.957 4.120 0.000 0.000 0.246 222 V C 2.397 178.376 176.094 -0.192 0.000 1.047 222 V CA 1.558 63.735 62.300 -0.204 0.000 1.015 222 V CB -0.657 31.047 31.823 -0.198 0.000 0.642 222 V HN 0.463 nan 8.190 nan 0.000 0.446 223 I N -0.103 120.382 120.570 -0.142 0.000 2.113 223 I HA -0.363 3.808 4.170 0.000 0.000 0.242 223 I C 2.585 178.629 176.117 -0.122 0.000 1.057 223 I CA 2.182 63.409 61.300 -0.121 0.000 1.314 223 I CB -0.431 37.509 38.000 -0.100 0.000 1.022 223 I HN 0.437 nan 8.210 nan 0.000 0.408 224 E N 0.056 120.193 120.200 -0.106 0.000 2.028 224 E HA -0.250 4.100 4.350 0.000 0.000 0.190 224 E C 2.146 178.702 176.600 -0.075 0.000 0.984 224 E CA 1.162 57.514 56.400 -0.080 0.000 0.800 224 E CB -0.171 29.490 29.700 -0.064 0.000 0.758 224 E HN 0.474 nan 8.360 nan 0.000 0.448 225 E N 0.263 120.411 120.200 -0.087 0.000 2.150 225 E HA -0.132 4.218 4.350 0.000 0.000 0.193 225 E C 1.816 178.375 176.600 -0.068 0.000 0.985 225 E CA 1.596 57.967 56.400 -0.048 0.000 0.814 225 E CB 0.180 29.858 29.700 -0.036 0.000 0.752 225 E HN 0.275 nan 8.360 nan 0.000 0.466 226 T N -2.216 112.194 114.554 -0.239 0.000 3.086 226 T HA 0.146 4.496 4.350 0.000 0.000 0.250 226 T C 0.298 174.901 174.700 -0.162 0.000 1.074 226 T CA -0.170 61.716 62.100 -0.355 0.000 0.988 226 T CB -0.013 68.447 68.868 -0.679 0.000 0.988 226 T HN 0.073 nan 8.240 nan 0.000 0.530 227 K N 1.544 121.871 120.400 -0.121 0.000 3.257 227 K HA -0.123 4.197 4.320 0.000 0.000 0.270 227 K C -0.635 175.867 176.600 -0.163 0.000 0.984 227 K CA 0.449 56.671 56.287 -0.109 0.000 0.739 227 K CB -2.337 30.126 32.500 -0.062 0.000 1.351 227 K HN 0.462 nan 8.250 nan 0.000 0.463 228 T N 0.962 115.404 114.554 -0.187 0.000 2.929 228 T HA 0.308 4.658 4.350 0.000 0.000 0.284 228 T C 0.320 174.865 174.700 -0.258 0.000 1.014 228 T CA -0.880 61.084 62.100 -0.228 0.000 1.051 228 T CB 1.005 69.769 68.868 -0.173 0.000 1.028 228 T HN 0.178 nan 8.240 nan 0.000 0.485 229 N N 0.820 119.256 118.700 -0.441 0.000 2.489 229 N HA 0.398 5.138 4.740 0.000 0.000 0.284 229 N C -1.364 174.072 175.510 -0.122 0.000 1.158 229 N CA -0.384 52.384 53.050 -0.470 0.000 0.965 229 N CB 1.669 39.357 38.487 -1.332 0.000 1.195 229 N HN 0.603 nan 8.380 nan 0.000 0.506 230 Y N 0.616 120.882 120.300 -0.056 0.000 2.457 230 Y HA 0.360 4.910 4.550 0.000 0.000 0.343 230 Y C -1.703 174.347 175.900 0.251 0.000 0.994 230 Y CA -0.966 57.187 58.100 0.088 0.000 1.031 230 Y CB 1.312 39.782 38.460 0.016 0.000 1.246 230 Y HN 0.496 nan 8.280 nan 0.000 0.449 231 Y N 6.281 126.350 120.300 -0.385 0.000 2.361 231 Y HA 0.394 4.944 4.550 0.000 0.000 0.337 231 Y C -1.058 174.597 175.900 -0.408 0.000 0.965 231 Y CA -1.196 56.795 58.100 -0.182 0.000 1.091 231 Y CB 1.028 39.476 38.460 -0.020 0.000 1.182 231 Y HN 0.710 nan 8.280 nan 0.000 0.450 232 N N 3.184 121.525 118.700 -0.597 0.000 2.399 232 N HA 0.018 4.758 4.740 0.000 0.000 0.259 232 N C 0.079 175.009 175.510 -0.968 0.000 1.160 232 N CA 0.517 53.255 53.050 -0.521 0.000 0.946 232 N CB 0.886 39.247 38.487 -0.211 0.000 1.156 232 N HN 0.678 nan 8.380 nan 0.000 0.489 233 S N 1.295 116.582 115.700 -0.688 0.000 2.660 233 S HA 0.062 4.532 4.470 0.000 0.000 0.227 233 S C 1.398 175.760 174.600 -0.397 0.000 0.948 233 S CA -0.407 57.379 58.200 -0.691 0.000 0.948 233 S CB -0.023 62.740 63.200 -0.729 0.000 0.779 233 S HN 0.377 nan 8.310 nan 0.000 0.487 234 S N 3.112 118.638 115.700 -0.291 0.000 2.387 234 S HA -0.036 4.434 4.470 0.000 0.000 0.230 234 S C 1.230 175.756 174.600 -0.124 0.000 1.035 234 S CA 1.103 59.208 58.200 -0.158 0.000 1.014 234 S CB -0.297 62.831 63.200 -0.121 0.000 0.836 234 S HN 0.654 nan 8.310 nan 0.000 0.466 235 N N 0.879 119.493 118.700 -0.144 0.000 2.380 235 N HA 0.328 5.068 4.740 0.000 0.000 0.255 235 N C 0.576 176.055 175.510 -0.052 0.000 1.158 235 N CA 0.521 53.525 53.050 -0.077 0.000 0.878 235 N CB 0.827 39.280 38.487 -0.057 0.000 1.138 235 N HN 0.428 nan 8.380 nan 0.000 0.509 236 G N 0.585 109.329 108.800 -0.093 0.000 2.660 236 G HA2 -0.292 3.668 3.960 0.000 0.000 0.215 236 G HA3 -0.292 3.668 3.960 0.000 0.000 0.215 236 G C -0.342 174.532 174.900 -0.043 0.000 1.345 236 G CA -0.505 44.581 45.100 -0.024 0.000 0.877 236 G HN 0.318 nan 8.290 nan 0.000 0.549 237 Y N 0.308 120.686 120.300 0.131 0.000 2.481 237 Y HA 0.221 4.771 4.550 0.000 0.000 0.247 237 Y C 2.248 178.149 175.900 0.002 0.000 1.151 237 Y CA 0.557 58.716 58.100 0.098 0.000 1.238 237 Y CB 0.528 38.980 38.460 -0.014 0.000 1.179 237 Y HN 0.465 nan 8.280 nan 0.000 0.524 238 D N 0.823 121.310 120.400 0.145 0.000 2.133 238 D HA -0.191 4.449 4.640 0.000 0.000 0.195 238 D C 1.791 178.118 176.300 0.046 0.000 0.997 238 D CA 1.482 55.526 54.000 0.073 0.000 0.840 238 D CB 0.068 40.903 40.800 0.058 0.000 0.947 238 D HN 0.267 nan 8.370 nan 0.000 0.452 239 K N -0.178 120.279 120.400 0.096 0.000 2.097 239 K HA -0.087 4.233 4.320 0.000 0.000 0.205 239 K C 2.057 178.650 176.600 -0.012 0.000 1.050 239 K CA 0.230 56.573 56.287 0.094 0.000 0.938 239 K CB -0.193 32.424 32.500 0.195 0.000 0.718 239 K HN 0.084 nan 8.250 nan 0.000 0.442 240 L N 2.019 123.087 121.223 -0.257 0.000 2.017 240 L HA -0.168 4.172 4.340 0.000 0.000 0.208 240 L C 2.299 179.027 176.870 -0.237 0.000 1.073 240 L CA 1.819 56.358 54.840 -0.500 0.000 0.745 240 L CB -0.387 40.995 42.059 -1.127 0.000 0.894 240 L HN -0.003 nan 8.230 nan 0.000 0.432 241 K N -0.692 119.624 120.400 -0.140 0.000 2.032 241 K HA -0.225 4.095 4.320 0.000 0.000 0.209 241 K C 1.746 178.283 176.600 -0.104 0.000 1.048 241 K CA 2.001 58.228 56.287 -0.100 0.000 0.927 241 K CB -0.175 32.297 32.500 -0.047 0.000 0.712 241 K HN 0.353 nan 8.250 nan 0.000 0.441 242 D N -0.369 119.991 120.400 -0.067 0.000 2.144 242 D HA -0.132 4.508 4.640 0.000 0.000 0.199 242 D C 1.918 178.184 176.300 -0.056 0.000 0.984 242 D CA 1.104 55.075 54.000 -0.049 0.000 0.834 242 D CB -0.153 40.637 40.800 -0.017 0.000 0.955 242 D HN 0.171 nan 8.370 nan 0.000 0.465 243 S N -0.473 115.190 115.700 -0.062 0.000 2.356 243 S HA -0.062 4.408 4.470 0.000 0.000 0.219 243 S C 1.900 176.445 174.600 -0.093 0.000 1.036 243 S CA 1.197 59.371 58.200 -0.043 0.000 0.965 243 S CB -0.026 63.178 63.200 0.008 0.000 0.864 243 S HN 0.142 nan 8.310 nan 0.000 0.471 244 V N -1.760 118.040 119.914 -0.191 0.000 3.565 244 V HA 0.607 4.727 4.120 0.000 0.000 0.260 244 V C 1.298 177.137 176.094 -0.425 0.000 1.231 244 V CA 0.717 62.817 62.300 -0.333 0.000 1.100 244 V CB -0.877 30.590 31.823 -0.594 0.000 0.807 244 V HN 0.800 nan 8.190 nan 0.000 0.454 245 G N 1.067 109.664 108.800 -0.338 0.000 2.499 245 G HA2 -0.173 3.787 3.960 0.000 0.000 0.232 245 G HA3 -0.173 3.787 3.960 0.000 0.000 0.232 245 G C -0.345 174.311 174.900 -0.406 0.000 1.251 245 G CA 0.104 45.020 45.100 -0.308 0.000 0.917 245 G HN 0.656 nan 8.290 nan 0.000 0.580 246 K N -0.674 119.503 120.400 -0.373 0.000 2.139 246 K HA 0.690 5.010 4.320 0.000 0.000 0.243 246 K C -0.923 175.393 176.600 -0.472 0.000 0.983 246 K CA -0.467 55.655 56.287 -0.275 0.000 0.890 246 K CB 1.252 33.682 32.500 -0.117 0.000 1.090 246 K HN 0.266 nan 8.250 nan 0.000 0.445 247 F N 0.474 120.314 119.950 -0.184 0.000 2.492 247 F HA 0.175 4.702 4.527 0.000 0.000 0.327 247 F C 1.352 177.113 175.800 -0.064 0.000 1.079 247 F CA -0.455 57.448 58.000 -0.161 0.000 0.967 247 F CB 1.427 40.311 39.000 -0.193 0.000 1.169 247 F HN 0.549 nan 8.300 nan 0.000 0.472 248 D N 0.910 121.394 120.400 0.140 0.000 2.194 248 D HA 0.028 4.669 4.640 0.000 0.000 0.204 248 D C -0.007 176.452 176.300 0.265 0.000 0.964 248 D CA 1.344 55.480 54.000 0.227 0.000 0.846 248 D CB 0.612 41.548 40.800 0.227 0.000 0.962 248 D HN 0.048 nan 8.370 nan 0.000 0.490 249 V N 1.493 121.512 119.914 0.176 0.000 2.709 249 V HA 0.406 4.526 4.120 0.000 0.000 0.308 249 V C -0.358 175.719 176.094 -0.028 0.000 1.062 249 V CA -0.724 61.623 62.300 0.078 0.000 0.901 249 V CB 2.835 34.678 31.823 0.034 0.000 1.003 249 V HN -0.095 nan 8.190 nan 0.000 0.425 250 I N 5.016 125.542 120.570 -0.073 0.000 2.466 250 I HA 0.489 4.659 4.170 0.000 0.000 0.289 250 I C -1.101 174.917 176.117 -0.165 0.000 1.026 250 I CA -0.569 60.627 61.300 -0.174 0.000 1.078 250 I CB 2.062 39.944 38.000 -0.196 0.000 1.249 250 I HN 0.337 nan 8.210 nan 0.000 0.429 251 I N 4.531 124.962 120.570 -0.231 0.000 2.339 251 I HA 0.204 4.374 4.170 0.000 0.000 0.290 251 I C -0.272 175.685 176.117 -0.267 0.000 0.994 251 I CA -0.349 60.765 61.300 -0.310 0.000 1.191 251 I CB 1.376 39.011 38.000 -0.608 0.000 1.343 251 I HN 0.531 nan 8.210 nan 0.000 0.458 252 D N 6.162 126.450 120.400 -0.187 0.000 2.365 252 D HA 0.412 5.052 4.640 0.000 0.000 0.237 252 D C 0.260 176.506 176.300 -0.090 0.000 1.190 252 D CA -0.121 53.807 54.000 -0.121 0.000 0.867 252 D CB 1.061 41.817 40.800 -0.073 0.000 1.050 252 D HN 0.625 nan 8.370 nan 0.000 0.491 253 A N 3.208 125.977 122.820 -0.086 0.000 2.749 253 A HA 0.236 4.556 4.320 0.000 0.000 0.299 253 A C 1.303 178.912 177.584 0.041 0.000 1.105 253 A CA 0.022 52.056 52.037 -0.006 0.000 0.987 253 A CB -0.237 18.721 19.000 -0.071 0.000 1.180 253 A HN 0.572 nan 8.150 nan 0.000 0.528 254 T N -4.459 110.115 114.554 0.034 0.000 2.953 254 T HA 0.352 4.702 4.350 0.000 0.000 0.247 254 T C 1.714 176.454 174.700 0.067 0.000 1.029 254 T CA 1.243 63.371 62.100 0.047 0.000 1.144 254 T CB -0.429 68.461 68.868 0.036 0.000 0.870 254 T HN 1.659 nan 8.240 nan 0.000 0.446 255 G N 1.945 110.784 108.800 0.065 0.000 2.168 255 G HA2 -0.052 3.908 3.960 0.000 0.000 0.263 255 G HA3 -0.052 3.908 3.960 0.000 0.000 0.263 255 G C 0.368 175.313 174.900 0.075 0.000 0.977 255 G CA 0.340 45.492 45.100 0.086 0.000 0.659 255 G HN 1.163 nan 8.290 nan 0.000 0.533 256 A N -0.492 122.363 122.820 0.058 0.000 2.257 256 A HA 0.585 4.906 4.320 0.000 0.000 0.290 256 A C 0.651 178.262 177.584 0.045 0.000 1.201 256 A CA 0.359 52.427 52.037 0.051 0.000 0.863 256 A CB 0.190 19.219 19.000 0.048 0.000 1.256 256 A HN 0.461 nan 8.150 nan 0.000 0.506 257 D N -0.303 120.120 120.400 0.039 0.000 2.571 257 D HA -0.022 4.618 4.640 0.000 0.000 0.231 257 D C 1.595 177.912 176.300 0.028 0.000 1.133 257 D CA 0.764 54.784 54.000 0.033 0.000 0.862 257 D CB 0.793 41.611 40.800 0.030 0.000 1.179 257 D HN 0.466 nan 8.370 nan 0.000 0.474 258 V N 1.862 121.790 119.914 0.025 0.000 3.026 258 V HA -0.203 3.917 4.120 0.000 0.000 0.265 258 V C 1.567 177.666 176.094 0.009 0.000 1.121 258 V CA 1.420 63.730 62.300 0.017 0.000 1.142 258 V CB -0.798 31.035 31.823 0.017 0.000 0.730 258 V HN 0.413 nan 8.190 nan 0.000 0.503 259 N N 0.423 119.131 118.700 0.015 0.000 2.443 259 N HA -0.051 4.689 4.740 0.000 0.000 0.184 259 N C 1.493 177.011 175.510 0.013 0.000 1.037 259 N CA 1.254 54.312 53.050 0.013 0.000 0.896 259 N CB -0.427 38.071 38.487 0.019 0.000 0.959 259 N HN 0.589 nan 8.380 nan 0.000 0.442 260 I N 0.794 121.374 120.570 0.016 0.000 2.264 260 I HA -0.234 3.936 4.170 0.000 0.000 0.248 260 I C 1.426 177.519 176.117 -0.040 0.000 1.111 260 I CA 1.299 62.607 61.300 0.013 0.000 1.382 260 I CB -0.079 37.933 38.000 0.020 0.000 1.060 260 I HN 0.171 nan 8.210 nan 0.000 0.418 261 L N -0.150 121.048 121.223 -0.042 0.000 2.083 261 L HA -0.084 4.256 4.340 0.000 0.000 0.209 261 L C 2.606 179.434 176.870 -0.069 0.000 1.083 261 L CA 1.238 56.039 54.840 -0.066 0.000 0.752 261 L CB -1.684 40.348 42.059 -0.045 0.000 0.899 261 L HN 0.396 nan 8.230 nan 0.000 0.433 262 G N 0.365 109.141 108.800 -0.040 0.000 2.442 262 G HA2 -0.279 3.681 3.960 0.000 0.000 0.219 262 G HA3 -0.279 3.681 3.960 0.000 0.000 0.219 262 G C 1.320 176.194 174.900 -0.044 0.000 1.141 262 G CA 1.159 46.239 45.100 -0.034 0.000 0.763 262 G HN 0.499 nan 8.290 nan 0.000 0.554 263 N N -0.070 118.606 118.700 -0.041 0.000 2.188 263 N HA -0.061 4.679 4.740 0.000 0.000 0.184 263 N C 2.196 177.572 175.510 -0.223 0.000 1.018 263 N CA 1.416 54.446 53.050 -0.033 0.000 0.858 263 N CB 0.001 38.550 38.487 0.105 0.000 0.989 263 N HN 0.376 nan 8.380 nan 0.000 0.426 264 V N -1.922 117.799 119.914 -0.322 0.000 3.431 264 V HA 0.179 4.299 4.120 0.000 0.000 0.253 264 V C 1.769 177.705 176.094 -0.264 0.000 1.184 264 V CA 0.315 62.335 62.300 -0.468 0.000 1.104 264 V CB -0.476 31.010 31.823 -0.562 0.000 0.799 264 V HN 0.170 nan 8.190 nan 0.000 0.462 265 I N 1.208 121.677 120.570 -0.168 0.000 2.194 265 I HA -0.135 4.035 4.170 0.000 0.000 0.246 265 I C -0.136 175.929 176.117 -0.088 0.000 1.093 265 I CA 1.939 63.175 61.300 -0.107 0.000 1.355 265 I CB -1.457 36.498 38.000 -0.074 0.000 1.046 265 I HN 0.372 nan 8.210 nan 0.000 0.413 266 P HA -0.119 nan 4.420 nan 0.000 0.226 266 P C 1.288 178.552 177.300 -0.060 0.000 1.146 266 P CA 1.095 64.157 63.100 -0.063 0.000 0.773 266 P CB 0.044 31.713 31.700 -0.052 0.000 0.772 267 L N -2.409 118.764 121.223 -0.084 0.000 2.607 267 L HA 0.157 4.497 4.340 0.000 0.000 0.228 267 L C 0.713 177.599 176.870 0.026 0.000 1.123 267 L CA -0.047 54.774 54.840 -0.032 0.000 0.890 267 L CB -0.406 41.611 42.059 -0.070 0.000 1.103 267 L HN -0.036 nan 8.230 nan 0.000 0.468 268 L N 0.224 121.438 121.223 -0.016 0.000 2.367 268 L HA 0.501 4.841 4.340 0.000 0.000 0.275 268 L C 0.901 177.779 176.870 0.013 0.000 1.129 268 L CA 0.128 54.974 54.840 0.010 0.000 0.839 268 L CB 0.551 42.602 42.059 -0.014 0.000 1.133 268 L HN 0.080 nan 8.230 nan 0.000 0.453 269 G N 4.479 113.297 108.800 0.031 0.000 2.547 269 G HA2 0.350 4.310 3.960 0.000 0.000 0.291 269 G HA3 0.350 4.310 3.960 0.000 0.000 0.291 269 G C -0.430 174.494 174.900 0.039 0.000 1.211 269 G CA -0.898 44.210 45.100 0.015 0.000 0.950 269 G HN 0.677 nan 8.290 nan 0.000 0.504 270 R N 0.627 121.148 120.500 0.035 0.000 2.583 270 R HA -0.022 4.318 4.340 0.000 0.000 0.274 270 R C 0.214 176.568 176.300 0.090 0.000 0.998 270 R CA 0.465 56.596 56.100 0.051 0.000 1.081 270 R CB 0.106 30.431 30.300 0.042 0.000 0.940 270 R HN 0.666 nan 8.270 nan 0.000 0.413 271 N N -1.042 117.700 118.700 0.069 0.000 2.828 271 N HA -0.149 4.592 4.740 0.000 0.000 0.248 271 N C 0.240 175.773 175.510 0.039 0.000 1.044 271 N CA 1.417 54.501 53.050 0.057 0.000 0.851 271 N CB -1.420 37.134 38.487 0.111 0.000 1.136 271 N HN 0.821 nan 8.380 nan 0.000 0.572 272 G N -0.339 108.499 108.800 0.064 0.000 2.599 272 G HA2 0.527 4.487 3.960 0.000 0.000 0.264 272 G HA3 0.527 4.487 3.960 0.000 0.000 0.264 272 G C -0.171 174.732 174.900 0.005 0.000 1.200 272 G CA -0.185 44.961 45.100 0.076 0.000 0.896 272 G HN 0.095 nan 8.290 nan 0.000 0.536 273 V N 0.859 120.784 119.914 0.018 0.000 2.483 273 V HA 0.295 4.416 4.120 0.000 0.000 0.297 273 V C -0.558 175.538 176.094 0.003 0.000 1.027 273 V CA -0.697 61.597 62.300 -0.010 0.000 0.855 273 V CB 1.443 33.248 31.823 -0.030 0.000 0.995 273 V HN 0.641 nan 8.190 nan 0.000 0.424 274 L N 5.178 126.393 121.223 -0.014 0.000 2.261 274 L HA 0.780 5.121 4.340 0.000 0.000 0.289 274 L C 0.633 177.494 176.870 -0.015 0.000 1.059 274 L CA 0.294 55.115 54.840 -0.031 0.000 0.816 274 L CB 0.758 42.790 42.059 -0.044 0.000 1.191 274 L HN 0.698 nan 8.230 nan 0.000 0.431 275 G N 6.547 115.338 108.800 -0.015 0.000 2.327 275 G HA2 0.476 4.436 3.960 0.000 0.000 0.302 275 G HA3 0.476 4.436 3.960 0.000 0.000 0.302 275 G C -0.689 174.206 174.900 -0.009 0.000 1.113 275 G CA -0.592 44.517 45.100 0.016 0.000 0.921 275 G HN 0.606 nan 8.290 nan 0.000 0.425 276 L N 3.230 124.460 121.223 0.013 0.000 2.259 276 L HA 0.362 4.702 4.340 0.000 0.000 0.288 276 L C 0.460 177.338 176.870 0.013 0.000 1.051 276 L CA -0.557 54.280 54.840 -0.005 0.000 0.824 276 L CB 1.016 43.066 42.059 -0.016 0.000 1.206 276 L HN 0.687 nan 8.230 nan 0.000 0.429 277 F N 1.476 121.325 119.950 -0.169 0.000 2.549 277 F HA 0.385 4.912 4.527 0.000 0.000 0.275 277 F C 1.687 177.251 175.800 -0.394 0.000 0.990 277 F CA -0.078 57.798 58.000 -0.206 0.000 1.274 277 F CB 0.393 39.352 39.000 -0.067 0.000 1.064 277 F HN 0.422 nan 8.300 nan 0.000 0.715 278 G N 0.849 109.627 108.800 -0.038 0.000 2.559 278 G HA2 0.113 4.073 3.960 0.000 0.000 0.235 278 G HA3 0.113 4.073 3.960 0.000 0.000 0.235 278 G C -1.069 173.647 174.900 -0.307 0.000 1.266 278 G CA -0.372 44.642 45.100 -0.143 0.000 0.847 278 G HN 0.229 nan 8.290 nan 0.000 0.583 279 F N 1.406 121.360 119.950 0.006 0.000 2.303 279 F HA 0.247 4.774 4.527 0.000 0.000 0.368 279 F C 1.086 176.891 175.800 0.009 0.000 1.105 279 F CA -0.596 57.396 58.000 -0.014 0.000 1.153 279 F CB 1.008 39.991 39.000 -0.028 0.000 1.362 279 F HN 0.226 nan 8.300 nan 0.000 0.511 280 S N 1.004 116.801 115.700 0.163 0.000 2.562 280 S HA 0.074 4.544 4.470 0.000 0.000 0.281 280 S C 1.155 175.813 174.600 0.096 0.000 1.333 280 S CA -0.108 58.154 58.200 0.103 0.000 1.052 280 S CB 0.906 64.146 63.200 0.066 0.000 0.884 280 S HN 0.783 nan 8.310 nan 0.000 0.506 281 T N -1.645 112.953 114.554 0.074 0.000 3.003 281 T HA 0.308 4.658 4.350 0.000 0.000 0.261 281 T C 0.385 175.108 174.700 0.039 0.000 1.003 281 T CA 0.085 62.219 62.100 0.057 0.000 0.917 281 T CB 0.006 68.909 68.868 0.058 0.000 1.084 281 T HN 0.603 nan 8.240 nan 0.000 0.522 282 S N -0.577 115.146 115.700 0.038 0.000 2.596 282 S HA 0.748 5.218 4.470 0.000 0.000 0.270 282 S C -0.056 174.560 174.600 0.026 0.000 1.155 282 S CA -0.230 57.987 58.200 0.028 0.000 0.827 282 S CB 1.408 64.624 63.200 0.027 0.000 1.130 282 S HN 1.601 nan 8.310 nan 0.000 0.467 283 G N 0.230 109.042 108.800 0.021 0.000 2.663 283 G HA2 0.340 4.300 3.960 0.000 0.000 0.686 283 G HA3 0.340 4.300 3.960 0.000 0.000 0.686 283 G C -0.481 174.429 174.900 0.016 0.000 1.288 283 G CA -0.252 44.859 45.100 0.018 0.000 0.836 283 G HN 1.966 nan 8.290 nan 0.000 0.584 284 S N -1.233 114.475 115.700 0.014 0.000 2.614 284 S HA 0.633 5.103 4.470 0.000 0.000 0.288 284 S C -0.611 173.996 174.600 0.011 0.000 1.137 284 S CA 0.158 58.365 58.200 0.012 0.000 0.992 284 S CB 1.707 64.914 63.200 0.011 0.000 1.026 284 S HN 2.061 nan 8.310 nan 0.000 0.486 285 V N 7.215 127.134 119.914 0.009 0.000 2.394 285 V HA 0.697 4.817 4.120 0.000 0.000 0.282 285 V C -2.137 173.959 176.094 0.004 0.000 1.031 285 V CA -1.868 60.435 62.300 0.005 0.000 0.881 285 V CB 1.309 33.133 31.823 0.001 0.000 0.982 285 V HN 0.884 nan 8.190 nan 0.000 0.451 286 P HA 0.341 nan 4.420 nan 0.000 0.287 286 P C -1.237 176.062 177.300 -0.002 0.000 1.281 286 P CA -0.346 62.757 63.100 0.005 0.000 0.781 286 P CB 1.108 32.811 31.700 0.005 0.000 0.903 287 L N 4.226 125.451 121.223 0.002 0.000 2.316 287 L HA 0.242 4.582 4.340 0.000 0.000 0.280 287 L C 0.599 177.472 176.870 0.005 0.000 1.006 287 L CA -0.476 54.362 54.840 -0.004 0.000 0.836 287 L CB 1.667 43.726 42.059 -0.000 0.000 1.221 287 L HN 0.553 nan 8.230 nan 0.000 0.418 288 D N 2.633 123.021 120.400 -0.021 0.000 2.387 288 D HA -0.013 4.627 4.640 0.000 0.000 0.251 288 D C 0.972 177.257 176.300 -0.025 0.000 1.141 288 D CA -0.273 53.712 54.000 -0.024 0.000 0.987 288 D CB 0.853 41.592 40.800 -0.102 0.000 1.116 288 D HN 0.511 nan 8.370 nan 0.000 0.491 289 Y N -0.142 120.161 120.300 0.005 0.000 2.274 289 Y HA -0.040 4.510 4.550 0.000 0.000 0.290 289 Y C 2.007 177.914 175.900 0.012 0.000 1.145 289 Y CA 1.119 59.223 58.100 0.006 0.000 1.203 289 Y CB -0.514 37.949 38.460 0.006 0.000 0.984 289 Y HN 0.218 nan 8.280 nan 0.000 0.533 290 K N 0.291 120.348 120.400 -0.571 0.000 2.057 290 K HA -0.112 4.208 4.320 0.000 0.000 0.207 290 K C 2.049 178.579 176.600 -0.116 0.000 1.049 290 K CA 1.960 58.047 56.287 -0.332 0.000 0.931 290 K CB -0.463 31.783 32.500 -0.423 0.000 0.714 290 K HN 0.356 nan 8.250 nan 0.000 0.440 291 T N 2.061 116.546 114.554 -0.114 0.000 2.708 291 T HA -0.090 4.260 4.350 0.000 0.000 0.266 291 T C 1.925 176.616 174.700 -0.015 0.000 1.037 291 T CA 1.069 63.136 62.100 -0.054 0.000 1.146 291 T CB -0.194 68.641 68.868 -0.055 0.000 0.865 291 T HN 0.095 nan 8.240 nan 0.000 0.435 292 L N 0.622 121.845 121.223 0.000 0.000 2.056 292 L HA -0.103 4.237 4.340 0.000 0.000 0.207 292 L C 2.968 179.853 176.870 0.025 0.000 1.078 292 L CA 1.272 56.123 54.840 0.018 0.000 0.749 292 L CB -0.516 41.562 42.059 0.033 0.000 0.901 292 L HN 0.300 nan 8.230 nan 0.000 0.433 293 Q N -0.120 119.713 119.800 0.055 0.000 2.096 293 Q HA -0.298 4.042 4.340 0.000 0.000 0.204 293 Q C 2.083 178.139 176.000 0.092 0.000 0.982 293 Q CA 2.113 57.955 55.803 0.066 0.000 0.850 293 Q CB 0.070 28.899 28.738 0.152 0.000 0.901 293 Q HN 0.398 nan 8.270 nan 0.000 0.422 294 E N 0.551 120.809 120.200 0.098 0.000 2.072 294 E HA -0.162 4.188 4.350 0.000 0.000 0.191 294 E C 1.676 178.319 176.600 0.073 0.000 0.985 294 E CA 1.129 57.593 56.400 0.107 0.000 0.801 294 E CB -0.297 29.429 29.700 0.043 0.000 0.750 294 E HN 0.402 nan 8.360 nan 0.000 0.452 295 I N -0.089 120.499 120.570 0.032 0.000 2.208 295 I HA -0.271 3.899 4.170 0.000 0.000 0.245 295 I C 2.179 178.300 176.117 0.006 0.000 1.097 295 I CA 0.931 62.239 61.300 0.014 0.000 1.363 295 I CB -0.164 37.836 38.000 0.000 0.000 1.051 295 I HN 0.095 nan 8.210 nan 0.000 0.413 296 V N 0.122 120.024 119.914 -0.020 0.000 2.261 296 V HA -0.339 3.781 4.120 0.000 0.000 0.246 296 V C 2.238 178.298 176.094 -0.058 0.000 1.047 296 V CA 2.160 64.417 62.300 -0.072 0.000 1.015 296 V CB -0.990 30.743 31.823 -0.150 0.000 0.642 296 V HN 0.438 nan 8.190 nan 0.000 0.446 297 H N 0.264 119.339 119.070 0.008 0.000 2.489 297 H HA -0.096 4.460 4.556 0.000 0.000 0.293 297 H C 1.991 177.322 175.328 0.006 0.000 1.066 297 H CA 1.646 57.699 56.048 0.008 0.000 1.305 297 H CB 0.109 29.877 29.762 0.008 0.000 1.386 297 H HN 0.629 nan 8.280 nan 0.000 0.551 298 T N -3.047 111.576 114.554 0.115 0.000 3.132 298 T HA 0.079 4.429 4.350 0.000 0.000 0.274 298 T C 0.269 174.994 174.700 0.042 0.000 1.011 298 T CA -0.387 61.755 62.100 0.071 0.000 0.899 298 T CB 0.037 68.939 68.868 0.057 0.000 1.089 298 T HN 0.335 nan 8.240 nan 0.000 0.543 299 N N 1.360 120.077 118.700 0.028 0.000 2.735 299 N HA -0.141 4.599 4.740 0.000 0.000 0.248 299 N C -0.520 174.987 175.510 -0.006 0.000 1.083 299 N CA 0.720 53.773 53.050 0.006 0.000 0.703 299 N CB -0.998 37.493 38.487 0.007 0.000 1.005 299 N HN 0.638 nan 8.380 nan 0.000 0.550 300 K N 0.383 120.782 120.400 -0.001 0.000 2.126 300 K HA 0.396 4.716 4.320 0.000 0.000 0.257 300 K C 0.574 177.162 176.600 -0.019 0.000 1.007 300 K CA 0.116 56.398 56.287 -0.008 0.000 0.928 300 K CB 1.189 33.689 32.500 -0.000 0.000 1.013 300 K HN 0.035 nan 8.250 nan 0.000 0.473 301 T N 1.429 115.968 114.554 -0.026 0.000 2.909 301 T HA 0.565 4.915 4.350 0.000 0.000 0.299 301 T C -1.202 173.487 174.700 -0.017 0.000 1.073 301 T CA -0.750 61.335 62.100 -0.024 0.000 0.999 301 T CB 0.614 69.459 68.868 -0.037 0.000 1.098 301 T HN 0.380 nan 8.240 nan 0.000 0.477 302 I N 4.725 125.290 120.570 -0.009 0.000 2.406 302 I HA 0.596 4.766 4.170 0.000 0.000 0.290 302 I C -0.675 175.447 176.117 0.008 0.000 0.999 302 I CA -0.961 60.336 61.300 -0.004 0.000 1.124 302 I CB 1.937 39.933 38.000 -0.006 0.000 1.289 302 I HN 0.551 nan 8.210 nan 0.000 0.441 303 I N 4.400 124.980 120.570 0.017 0.000 2.533 303 I HA 0.596 4.766 4.170 0.000 0.000 0.290 303 I C 0.210 176.347 176.117 0.035 0.000 1.056 303 I CA -0.254 61.067 61.300 0.034 0.000 1.057 303 I CB 1.757 39.786 38.000 0.050 0.000 1.240 303 I HN 0.632 nan 8.210 nan 0.000 0.423 304 G N 7.887 116.704 108.800 0.029 0.000 2.364 304 G HA2 0.502 4.463 3.960 0.000 0.000 0.267 304 G HA3 0.502 4.463 3.960 0.000 0.000 0.267 304 G C -0.897 174.004 174.900 0.001 0.000 1.233 304 G CA -0.391 44.715 45.100 0.010 0.000 0.885 304 G HN 0.545 nan 8.290 nan 0.000 0.490 305 L N 2.718 123.938 121.223 -0.005 0.000 2.325 305 L HA 0.674 5.014 4.340 0.000 0.000 0.281 305 L C -0.383 176.407 176.870 -0.134 0.000 1.004 305 L CA -0.951 53.906 54.840 0.028 0.000 0.823 305 L CB 2.013 44.227 42.059 0.257 0.000 1.236 305 L HN 0.321 nan 8.230 nan 0.000 0.415 306 V N 4.390 124.210 119.914 -0.156 0.000 2.891 306 V HA 0.446 4.566 4.120 0.000 0.000 0.304 306 V C -0.837 175.151 176.094 -0.178 0.000 1.171 306 V CA -0.390 61.782 62.300 -0.212 0.000 0.943 306 V CB 2.009 33.753 31.823 -0.131 0.000 1.037 306 V HN 0.972 nan 8.190 nan 0.000 0.427 307 N N 3.418 122.048 118.700 -0.117 0.000 3.886 307 N HA -0.118 4.622 4.740 0.000 0.000 0.294 307 N C -0.291 175.206 175.510 -0.023 0.000 2.109 307 N CA 0.802 53.812 53.050 -0.065 0.000 2.630 307 N CB -0.144 38.263 38.487 -0.132 0.000 0.502 307 N HN 1.228 nan 8.380 nan 0.000 0.624 308 G N 2.220 111.060 108.800 0.067 0.000 2.412 308 G HA2 0.541 4.502 3.960 0.000 0.000 0.318 308 G HA3 0.541 4.502 3.960 0.000 0.000 0.318 308 G C -0.447 174.735 174.900 0.470 0.000 1.146 308 G CA -0.234 44.973 45.100 0.179 0.000 0.882 308 G HN 0.579 nan 8.290 nan 0.000 0.501 309 Q N -0.127 120.098 119.800 0.710 0.000 2.712 309 Q HA 0.302 4.642 4.340 0.000 0.000 0.267 309 Q C 1.350 177.569 176.000 0.364 0.000 1.062 309 Q CA -0.991 55.084 55.803 0.455 0.000 0.888 309 Q CB 1.599 30.510 28.738 0.289 0.000 1.374 309 Q HN 0.670 nan 8.270 nan 0.000 0.498 310 K N 0.858 121.304 120.400 0.077 0.000 2.044 310 K HA -0.160 4.160 4.320 0.000 0.000 0.210 310 K C -0.867 175.759 176.600 0.044 0.000 1.049 310 K CA 1.961 58.237 56.287 -0.018 0.000 0.927 310 K CB -0.804 31.651 32.500 -0.075 0.000 0.713 310 K HN 0.312 nan 8.250 nan 0.000 0.443 311 P HA -0.159 nan 4.420 nan 0.000 0.218 311 P C 0.477 177.710 177.300 -0.111 0.000 1.148 311 P CA 1.620 64.628 63.100 -0.152 0.000 0.822 311 P CB -0.143 31.391 31.700 -0.276 0.000 0.784 312 H N -1.946 117.241 119.070 0.194 0.000 2.428 312 H HA 0.003 4.560 4.556 0.000 0.000 0.296 312 H C 1.830 177.248 175.328 0.150 0.000 1.062 312 H CA 0.749 56.893 56.048 0.160 0.000 1.350 312 H CB -0.762 29.090 29.762 0.150 0.000 1.403 312 H HN 0.048 nan 8.280 nan 0.000 0.533 313 F N 1.499 121.514 119.950 0.109 0.000 2.134 313 F HA -0.185 4.342 4.527 0.000 0.000 0.299 313 F C 2.424 178.234 175.800 0.017 0.000 1.097 313 F CA 1.335 59.375 58.000 0.066 0.000 1.264 313 F CB -0.381 38.659 39.000 0.067 0.000 1.001 313 F HN 0.181 nan 8.300 nan 0.000 0.479 314 Q N -0.450 119.467 119.800 0.195 0.000 2.084 314 Q HA -0.268 4.072 4.340 0.000 0.000 0.202 314 Q C 2.223 178.215 176.000 -0.012 0.000 0.978 314 Q CA 1.602 57.445 55.803 0.067 0.000 0.844 314 Q CB -0.419 28.338 28.738 0.031 0.000 0.898 314 Q HN 0.492 nan 8.270 nan 0.000 0.426 315 Q N 0.299 120.095 119.800 -0.007 0.000 2.084 315 Q HA -0.172 4.168 4.340 0.000 0.000 0.202 315 Q C 2.020 177.926 176.000 -0.156 0.000 0.978 315 Q CA 1.423 57.170 55.803 -0.093 0.000 0.844 315 Q CB -0.132 28.623 28.738 0.029 0.000 0.898 315 Q HN 0.404 nan 8.270 nan 0.000 0.426 316 A N -0.413 122.374 122.820 -0.056 0.000 1.908 316 A HA -0.158 4.162 4.320 0.000 0.000 0.218 316 A C 2.200 179.677 177.584 -0.179 0.000 1.181 316 A CA 1.536 53.505 52.037 -0.113 0.000 0.627 316 A CB -0.767 18.165 19.000 -0.114 0.000 0.818 316 A HN 0.303 nan 8.150 nan 0.000 0.445 317 V N -0.385 119.461 119.914 -0.113 0.000 2.332 317 V HA -0.246 3.875 4.120 0.000 0.000 0.248 317 V C 2.580 178.566 176.094 -0.180 0.000 1.055 317 V CA 2.054 64.289 62.300 -0.109 0.000 1.038 317 V CB -0.729 31.072 31.823 -0.036 0.000 0.651 317 V HN 0.391 nan 8.190 nan 0.000 0.450 318 V N -0.419 119.357 119.914 -0.229 0.000 2.295 318 V HA -0.295 3.825 4.120 0.000 0.000 0.246 318 V C 2.214 178.093 176.094 -0.359 0.000 1.049 318 V CA 2.358 64.490 62.300 -0.279 0.000 1.024 318 V CB -0.885 30.747 31.823 -0.318 0.000 0.648 318 V HN 0.657 nan 8.190 nan 0.000 0.447 319 H N -0.670 118.156 119.070 -0.407 0.000 2.357 319 H HA -0.064 4.492 4.556 0.000 0.000 0.301 319 H C 2.288 176.883 175.328 -1.222 0.000 1.082 319 H CA 1.406 56.985 56.048 -0.781 0.000 1.342 319 H CB -0.067 29.209 29.762 -0.810 0.000 1.389 319 H HN 0.265 nan 8.280 nan 0.000 0.511 320 L N 0.204 120.966 121.223 -0.769 0.000 2.042 320 L HA -0.216 4.124 4.340 0.000 0.000 0.210 320 L C 2.826 179.562 176.870 -0.223 0.000 1.076 320 L CA 0.895 55.440 54.840 -0.492 0.000 0.749 320 L CB -0.443 41.478 42.059 -0.231 0.000 0.893 320 L HN 0.353 nan 8.230 nan 0.000 0.432 321 A N 0.062 122.764 122.820 -0.197 0.000 1.883 321 A HA -0.260 4.060 4.320 0.000 0.000 0.217 321 A C 2.545 180.081 177.584 -0.080 0.000 1.186 321 A CA 2.202 54.178 52.037 -0.102 0.000 0.624 321 A CB -0.861 18.081 19.000 -0.096 0.000 0.822 321 A HN 0.534 nan 8.150 nan 0.000 0.444 322 S N -1.512 114.101 115.700 -0.146 0.000 2.399 322 S HA -0.191 4.279 4.470 0.000 0.000 0.231 322 S C 1.728 176.370 174.600 0.070 0.000 1.022 322 S CA 1.327 59.491 58.200 -0.059 0.000 0.983 322 S CB -0.661 62.509 63.200 -0.050 0.000 0.803 322 S HN 0.666 nan 8.310 nan 0.000 0.480 323 W N 2.146 123.439 121.300 -0.012 0.000 2.467 323 W HA 0.276 4.936 4.660 0.000 0.000 0.275 323 W C 2.188 178.706 176.519 -0.002 0.000 1.239 323 W CA -0.070 57.275 57.345 -0.000 0.000 1.266 323 W CB -0.759 28.765 29.460 0.106 0.000 1.112 323 W HN 0.416 nan 8.180 nan 0.000 0.576 324 K N -0.572 119.944 120.400 0.192 0.000 2.281 324 K HA -0.111 4.209 4.320 0.000 0.000 0.203 324 K C 1.800 178.440 176.600 0.068 0.000 1.046 324 K CA 1.675 58.029 56.287 0.112 0.000 0.938 324 K CB -0.137 32.403 32.500 0.067 0.000 0.737 324 K HN 0.013 nan 8.250 nan 0.000 0.458 325 T N 0.717 115.297 114.554 0.043 0.000 3.004 325 T HA 0.118 4.468 4.350 0.000 0.000 0.243 325 T C 1.762 176.436 174.700 -0.043 0.000 1.020 325 T CA 0.323 62.424 62.100 0.002 0.000 1.145 325 T CB 0.142 69.004 68.868 -0.010 0.000 0.876 325 T HN 0.028 nan 8.240 nan 0.000 0.449 326 L N -0.399 120.752 121.223 -0.121 0.000 2.095 326 L HA 0.070 4.410 4.340 0.000 0.000 0.204 326 L C 0.301 176.933 176.870 -0.398 0.000 1.080 326 L CA 1.077 55.686 54.840 -0.385 0.000 0.759 326 L CB -0.070 41.561 42.059 -0.714 0.000 0.914 326 L HN 0.289 nan 8.230 nan 0.000 0.439 327 Y N -1.225 119.111 120.300 0.060 0.000 2.470 327 Y HA 0.268 4.818 4.550 0.000 0.000 0.352 327 Y C -1.754 174.152 175.900 0.009 0.000 0.967 327 Y CA -3.116 54.971 58.100 -0.021 0.000 1.121 327 Y CB -0.484 37.881 38.460 -0.159 0.000 1.149 327 Y HN -0.054 nan 8.280 nan 0.000 0.641 328 P HA -0.173 nan 4.420 nan 0.000 0.216 328 P C 1.040 178.382 177.300 0.070 0.000 1.153 328 P CA 1.617 64.772 63.100 0.092 0.000 0.848 328 P CB 0.655 32.390 31.700 0.059 0.000 0.787 329 K N 0.077 120.509 120.400 0.054 0.000 2.026 329 K HA -0.085 4.235 4.320 0.000 0.000 0.208 329 K C 2.422 179.027 176.600 0.008 0.000 1.048 329 K CA 1.619 57.920 56.287 0.023 0.000 0.929 329 K CB -0.682 31.823 32.500 0.007 0.000 0.713 329 K HN 0.027 nan 8.250 nan 0.000 0.439 330 A N 1.569 124.388 122.820 -0.002 0.000 1.877 330 A HA -0.122 4.198 4.320 0.000 0.000 0.216 330 A C 2.406 179.983 177.584 -0.012 0.000 1.186 330 A CA 1.860 53.864 52.037 -0.055 0.000 0.620 330 A CB -0.799 18.106 19.000 -0.158 0.000 0.822 330 A HN 0.340 nan 8.150 nan 0.000 0.443 331 A N -0.313 122.543 122.820 0.060 0.000 1.908 331 A HA -0.196 4.124 4.320 0.000 0.000 0.218 331 A C 2.041 179.668 177.584 0.071 0.000 1.181 331 A CA 2.034 54.143 52.037 0.119 0.000 0.627 331 A CB -0.428 18.691 19.000 0.198 0.000 0.818 331 A HN 0.500 nan 8.150 nan 0.000 0.445 332 K N -1.333 119.096 120.400 0.048 0.000 2.555 332 K HA 0.169 4.490 4.320 0.000 0.000 0.193 332 K C 1.290 177.896 176.600 0.011 0.000 1.032 332 K CA 0.656 56.960 56.287 0.028 0.000 1.004 332 K CB -0.087 32.428 32.500 0.025 0.000 0.804 332 K HN 0.539 nan 8.250 nan 0.000 0.496 333 M N -0.325 119.276 119.600 0.003 0.000 2.333 333 M HA 0.110 4.590 4.480 0.000 0.000 0.257 333 M C 0.987 177.280 176.300 -0.012 0.000 1.078 333 M CA 0.118 55.411 55.300 -0.012 0.000 1.005 333 M CB 0.516 33.099 32.600 -0.028 0.000 1.444 333 M HN 0.048 nan 8.290 nan 0.000 0.496 334 L N 0.375 121.599 121.223 0.002 0.000 2.083 334 L HA -0.069 4.271 4.340 0.000 0.000 0.209 334 L C 0.784 177.655 176.870 0.001 0.000 1.083 334 L CA 0.596 55.441 54.840 0.009 0.000 0.752 334 L CB -0.214 41.874 42.059 0.048 0.000 0.899 334 L HN 0.219 nan 8.230 nan 0.000 0.433 335 I N 0.188 120.755 120.570 -0.006 0.000 2.301 335 I HA 0.035 4.205 4.170 0.000 0.000 0.292 335 I C 1.300 177.410 176.117 -0.012 0.000 1.046 335 I CA 0.301 61.590 61.300 -0.018 0.000 1.282 335 I CB 0.859 38.834 38.000 -0.042 0.000 1.409 335 I HN 0.037 nan 8.210 nan 0.000 0.484 336 T N 6.024 120.573 114.554 -0.009 0.000 2.809 336 T HA -0.021 4.329 4.350 0.000 0.000 0.260 336 T C 0.767 175.467 174.700 -0.001 0.000 1.039 336 T CA 1.041 63.137 62.100 -0.006 0.000 1.141 336 T CB 0.199 69.063 68.868 -0.006 0.000 0.869 336 T HN 0.703 nan 8.240 nan 0.000 0.437 337 K N -0.204 120.198 120.400 0.003 0.000 2.607 337 K HA 0.496 4.816 4.320 0.000 0.000 0.287 337 K C -1.964 174.647 176.600 0.018 0.000 0.996 337 K CA -0.888 55.405 56.287 0.011 0.000 0.876 337 K CB 1.610 34.118 32.500 0.013 0.000 1.496 337 K HN -0.187 nan 8.250 nan 0.000 0.415 338 T N 1.255 115.828 114.554 0.031 0.000 2.824 338 T HA 0.469 4.819 4.350 0.000 0.000 0.282 338 T C -1.089 173.640 174.700 0.048 0.000 0.993 338 T CA -0.675 61.460 62.100 0.058 0.000 0.967 338 T CB 1.501 70.424 68.868 0.092 0.000 0.960 338 T HN 0.368 nan 8.240 nan 0.000 0.441 339 V N 2.421 122.361 119.914 0.043 0.000 2.495 339 V HA 0.556 4.676 4.120 0.000 0.000 0.298 339 V C 0.448 176.531 176.094 -0.019 0.000 1.031 339 V CA -0.912 61.392 62.300 0.007 0.000 0.871 339 V CB 1.948 33.767 31.823 -0.007 0.000 0.988 339 V HN 0.943 nan 8.190 nan 0.000 0.432 340 S N 3.000 118.674 115.700 -0.043 0.000 2.549 340 S HA 0.163 4.633 4.470 0.000 0.000 0.279 340 S C 1.129 175.618 174.600 -0.186 0.000 1.321 340 S CA -0.409 57.734 58.200 -0.094 0.000 1.054 340 S CB 0.400 63.560 63.200 -0.067 0.000 0.899 340 S HN 0.658 nan 8.310 nan 0.000 0.497 341 I N 4.778 125.141 120.570 -0.344 0.000 2.399 341 I HA -0.155 4.016 4.170 0.000 0.000 0.254 341 I C 1.531 177.450 176.117 -0.329 0.000 1.146 341 I CA 1.634 62.611 61.300 -0.538 0.000 1.412 341 I CB -0.362 36.965 38.000 -1.122 0.000 1.076 341 I HN 0.665 nan 8.210 nan 0.000 0.432 342 N N 0.042 118.613 118.700 -0.215 0.000 2.463 342 N HA -0.067 4.673 4.740 0.000 0.000 0.181 342 N C 0.338 175.790 175.510 -0.096 0.000 1.078 342 N CA 0.428 53.398 53.050 -0.133 0.000 0.902 342 N CB -0.256 38.177 38.487 -0.090 0.000 0.970 342 N HN 0.357 nan 8.380 nan 0.000 0.451 343 D N 1.168 121.511 120.400 -0.096 0.000 2.631 343 D HA 0.030 4.670 4.640 0.000 0.000 0.227 343 D C 1.080 177.341 176.300 -0.065 0.000 1.146 343 D CA -0.124 53.836 54.000 -0.065 0.000 1.009 343 D CB 0.217 40.986 40.800 -0.052 0.000 1.057 343 D HN 0.150 nan 8.370 nan 0.000 0.509 344 E N 2.272 122.434 120.200 -0.063 0.000 2.085 344 E HA -0.253 4.097 4.350 0.000 0.000 0.194 344 E C 1.609 178.184 176.600 -0.041 0.000 0.994 344 E CA 1.000 57.365 56.400 -0.059 0.000 0.801 344 E CB 0.279 29.947 29.700 -0.053 0.000 0.743 344 E HN 0.308 nan 8.360 nan 0.000 0.453 345 K N 0.600 120.981 120.400 -0.032 0.000 2.009 345 K HA -0.245 4.075 4.320 0.000 0.000 0.210 345 K C 2.205 178.794 176.600 -0.019 0.000 1.049 345 K CA 1.871 58.145 56.287 -0.022 0.000 0.929 345 K CB -0.106 32.384 32.500 -0.017 0.000 0.714 345 K HN 0.112 nan 8.250 nan 0.000 0.440 346 E N 0.228 120.416 120.200 -0.021 0.000 2.072 346 E HA -0.203 4.147 4.350 0.000 0.000 0.191 346 E C 2.092 178.682 176.600 -0.017 0.000 0.985 346 E CA 0.981 57.372 56.400 -0.015 0.000 0.801 346 E CB -0.065 29.626 29.700 -0.015 0.000 0.750 346 E HN 0.247 nan 8.360 nan 0.000 0.452 347 L N 1.005 122.209 121.223 -0.032 0.000 2.012 347 L HA -0.188 4.152 4.340 0.000 0.000 0.210 347 L C 2.159 179.017 176.870 -0.020 0.000 1.073 347 L CA 1.622 56.441 54.840 -0.036 0.000 0.748 347 L CB -0.451 41.566 42.059 -0.070 0.000 0.891 347 L HN 0.221 nan 8.230 nan 0.000 0.431 348 L N -0.688 120.522 121.223 -0.021 0.000 2.046 348 L HA -0.238 4.102 4.340 0.000 0.000 0.208 348 L C 2.620 179.490 176.870 -0.001 0.000 1.077 348 L CA 1.613 56.446 54.840 -0.011 0.000 0.747 348 L CB -0.607 41.443 42.059 -0.014 0.000 0.896 348 L HN 0.284 nan 8.230 nan 0.000 0.432 349 K N 0.414 120.813 120.400 -0.002 0.000 2.009 349 K HA -0.195 4.125 4.320 0.000 0.000 0.210 349 K C 1.931 178.539 176.600 0.012 0.000 1.049 349 K CA 2.076 58.366 56.287 0.005 0.000 0.929 349 K CB -0.285 32.217 32.500 0.004 0.000 0.714 349 K HN 0.283 nan 8.250 nan 0.000 0.440 350 V N -1.077 118.843 119.914 0.011 0.000 2.667 350 V HA -0.083 4.037 4.120 0.000 0.000 0.252 350 V C 1.998 178.108 176.094 0.026 0.000 1.065 350 V CA 1.371 63.682 62.300 0.019 0.000 1.083 350 V CB -0.599 31.234 31.823 0.018 0.000 0.692 350 V HN 0.224 nan 8.190 nan 0.000 0.468 351 L N -0.358 120.878 121.223 0.022 0.000 2.141 351 L HA -0.001 4.340 4.340 0.000 0.000 0.209 351 L C 2.981 179.870 176.870 0.033 0.000 1.094 351 L CA 1.629 56.487 54.840 0.030 0.000 0.763 351 L CB -0.403 41.671 42.059 0.025 0.000 0.908 351 L HN 0.223 nan 8.230 nan 0.000 0.437 352 R N -0.873 119.643 120.500 0.026 0.000 2.173 352 R HA 0.105 4.446 4.340 0.000 0.000 0.208 352 R C 0.399 176.718 176.300 0.032 0.000 1.035 352 R CA 0.443 56.559 56.100 0.026 0.000 1.004 352 R CB 0.373 30.684 30.300 0.019 0.000 0.917 352 R HN 0.201 nan 8.270 nan 0.000 0.462 353 E N 0.683 120.903 120.200 0.033 0.000 2.352 353 E HA 0.101 4.451 4.350 0.000 0.000 0.280 353 E C -1.452 175.172 176.600 0.041 0.000 0.930 353 E CA -0.698 55.724 56.400 0.037 0.000 0.765 353 E CB 1.394 31.113 29.700 0.033 0.000 1.219 353 E HN -0.008 nan 8.360 nan 0.000 0.434 354 K N 2.889 123.318 120.400 0.048 0.000 2.326 354 K HA 0.226 4.546 4.320 0.000 0.000 0.275 354 K C -0.528 176.103 176.600 0.052 0.000 1.018 354 K CA -0.292 56.024 56.287 0.049 0.000 0.962 354 K CB 0.882 33.415 32.500 0.055 0.000 0.953 354 K HN 0.347 nan 8.250 nan 0.000 0.475 355 E N 1.759 121.987 120.200 0.047 0.000 2.266 355 E HA 0.023 4.373 4.350 0.000 0.000 0.277 355 E C -0.570 176.074 176.600 0.073 0.000 1.018 355 E CA -0.845 55.591 56.400 0.059 0.000 0.840 355 E CB 0.660 30.386 29.700 0.043 0.000 1.082 355 E HN 0.575 nan 8.360 nan 0.000 0.395 356 H N 0.801 119.881 119.070 0.016 0.000 3.001 356 H HA 0.091 4.647 4.556 0.000 0.000 0.334 356 H C 1.285 176.621 175.328 0.012 0.000 1.034 356 H CA 1.860 57.917 56.048 0.015 0.000 1.420 356 H CB 0.306 30.074 29.762 0.010 0.000 1.405 356 H HN 0.767 nan 8.280 nan 0.000 0.593 357 G N 3.300 111.749 108.800 -0.584 0.000 2.184 357 G HA2 -0.345 3.615 3.960 0.000 0.000 0.264 357 G HA3 -0.345 3.615 3.960 0.000 0.000 0.264 357 G C 0.440 175.244 174.900 -0.161 0.000 0.975 357 G CA 0.394 45.251 45.100 -0.404 0.000 0.642 357 G HN 0.879 nan 8.290 nan 0.000 0.536 358 E N 0.391 120.533 120.200 -0.095 0.000 2.452 358 E HA 0.250 4.600 4.350 0.000 0.000 0.261 358 E C 1.144 177.725 176.600 -0.032 0.000 0.987 358 E CA -0.167 56.210 56.400 -0.038 0.000 0.926 358 E CB 0.089 29.785 29.700 -0.007 0.000 0.934 358 E HN 0.196 nan 8.360 nan 0.000 0.452 359 I N 2.584 123.143 120.570 -0.019 0.000 3.196 359 I HA 0.118 4.288 4.170 0.000 0.000 0.248 359 I C 0.440 176.563 176.117 0.011 0.000 1.105 359 I CA 0.507 61.803 61.300 -0.007 0.000 1.482 359 I CB -0.497 37.494 38.000 -0.015 0.000 1.400 359 I HN 0.392 nan 8.210 nan 0.000 0.464 360 K N 1.428 121.833 120.400 0.008 0.000 2.535 360 K HA 0.492 4.812 4.320 0.000 0.000 0.250 360 K C -1.276 175.330 176.600 0.010 0.000 0.948 360 K CA -0.198 56.097 56.287 0.015 0.000 0.796 360 K CB 1.406 33.913 32.500 0.012 0.000 1.216 360 K HN -0.016 nan 8.250 nan 0.000 0.432 361 I N 4.054 124.636 120.570 0.020 0.000 2.353 361 I HA 0.424 4.594 4.170 0.000 0.000 0.293 361 I C 0.274 176.411 176.117 0.034 0.000 0.992 361 I CA -0.843 60.472 61.300 0.024 0.000 1.268 361 I CB 1.550 39.568 38.000 0.030 0.000 1.387 361 I HN 0.522 nan 8.210 nan 0.000 0.478 362 R N 5.225 125.747 120.500 0.037 0.000 2.474 362 R HA 0.643 4.983 4.340 0.000 0.000 0.295 362 R C -0.757 175.623 176.300 0.134 0.000 0.980 362 R CA -0.623 55.524 56.100 0.078 0.000 0.934 362 R CB 1.631 31.939 30.300 0.013 0.000 1.101 362 R HN 0.526 nan 8.270 nan 0.000 0.469 363 I N 4.729 125.419 120.570 0.200 0.000 2.321 363 I HA 0.206 4.376 4.170 0.000 0.000 0.291 363 I C -0.717 175.566 176.117 0.277 0.000 0.998 363 I CA -0.852 60.544 61.300 0.161 0.000 1.227 363 I CB 1.510 39.582 38.000 0.121 0.000 1.368 363 I HN 0.330 nan 8.210 nan 0.000 0.466 364 L N 7.399 128.712 121.223 0.149 0.000 2.275 364 L HA 0.467 4.807 4.340 0.000 0.000 0.288 364 L C -1.444 175.406 176.870 -0.033 0.000 1.046 364 L CA -0.085 54.833 54.840 0.130 0.000 0.805 364 L CB 0.613 42.753 42.059 0.134 0.000 1.193 364 L HN 0.388 nan 8.230 nan 0.000 0.426 365 W N 5.713 126.978 121.300 -0.059 0.000 2.331 365 W HA 0.570 5.230 4.660 0.000 0.000 0.306 365 W C 0.130 176.622 176.519 -0.045 0.000 1.162 365 W CA -0.239 57.090 57.345 -0.026 0.000 1.232 365 W CB 0.707 30.169 29.460 0.003 0.000 1.235 365 W HN 0.659 nan 8.180 nan 0.000 0.479 366 E N 0.000 120.271 120.200 0.119 0.000 2.725 366 E HA 0.000 4.350 4.350 0.000 0.000 0.291 366 E CA 0.000 56.443 56.400 0.071 0.000 0.976 366 E CB 0.000 29.715 29.700 0.024 0.000 0.812 366 E HN 0.000 nan 8.360 nan 0.000 0.440