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 1a5a_1_A DATA FIRST_RESID 1 DATA SEQUENCE MERYENLFAQ LNDRREGAFV PFVTLGDPGI EQSLKIIDTL IDAGADALEL DATA SEQUENCE GVPFSDPLAN GPTIQNANLR AFAAGVTPAQ CFEMLALIRE KHPTIPIGLL DATA SEQUENCE MYANLVFNNG IDAFYARCEQ VGVDSVLVAD VPVEESAPFR QAALRHNIAP DATA SEQUENCE IFICPPNADD DLLRQVASYG RGYTYLXXXX XXXXXXXXXA LPLHHLIEKL DATA SEQUENCE KEYHAAPALQ GFGISSPEQV SAAVRAGAAG AISGSAIVKI IEKNLASPKQ DATA SEQUENCE MLAELRSFVS AMKAASRA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.446 176.300 0.244 0.000 1.140 1 M CA 0.000 55.440 55.300 0.234 0.000 0.988 1 M CB 0.000 32.687 32.600 0.145 0.000 1.302 2 E N 0.930 121.220 120.200 0.149 0.000 2.136 2 E HA -0.200 4.150 4.350 -0.000 0.000 0.202 2 E C 1.713 178.367 176.600 0.090 0.000 1.019 2 E CA 2.584 59.053 56.400 0.116 0.000 0.819 2 E CB -0.095 29.649 29.700 0.074 0.000 0.739 2 E HN 0.456 nan 8.360 nan 0.000 0.458 3 R N -1.195 119.320 120.500 0.026 0.000 2.139 3 R HA -0.195 4.144 4.340 -0.000 0.000 0.243 3 R C 2.182 178.408 176.300 -0.123 0.000 1.145 3 R CA 1.596 57.645 56.100 -0.084 0.000 0.976 3 R CB -0.462 29.729 30.300 -0.182 0.000 0.866 3 R HN 0.345 nan 8.270 nan 0.000 0.449 4 Y N 0.746 121.059 120.300 0.021 0.000 2.163 4 Y HA -0.182 4.368 4.550 -0.000 0.000 0.288 4 Y C 2.574 178.515 175.900 0.069 0.000 1.136 4 Y CA 1.287 59.387 58.100 0.001 0.000 1.147 4 Y CB -0.368 38.198 38.460 0.176 0.000 0.987 4 Y HN 0.121 nan 8.280 nan 0.000 0.509 5 E N 0.452 120.835 120.200 0.305 0.000 2.049 5 E HA -0.265 4.084 4.350 -0.000 0.000 0.198 5 E C 1.591 178.294 176.600 0.172 0.000 1.007 5 E CA 1.698 58.252 56.400 0.257 0.000 0.809 5 E CB -0.140 29.670 29.700 0.184 0.000 0.749 5 E HN 0.457 nan 8.360 nan 0.000 0.450 6 N N 0.793 119.548 118.700 0.091 0.000 2.223 6 N HA -0.155 4.584 4.740 -0.000 0.000 0.185 6 N C 1.870 177.384 175.510 0.007 0.000 1.016 6 N CA 0.672 53.748 53.050 0.044 0.000 0.863 6 N CB -0.428 38.067 38.487 0.014 0.000 0.983 6 N HN 0.201 nan 8.380 nan 0.000 0.429 7 L N -0.089 121.095 121.223 -0.064 0.000 2.005 7 L HA 0.033 4.373 4.340 -0.000 0.000 0.207 7 L C 1.668 178.469 176.870 -0.114 0.000 1.072 7 L CA 1.453 56.190 54.840 -0.171 0.000 0.744 7 L CB -0.661 41.174 42.059 -0.372 0.000 0.895 7 L HN -0.103 nan 8.230 nan 0.000 0.433 8 F N 0.013 120.011 119.950 0.079 0.000 2.269 8 F HA -0.076 4.451 4.527 -0.000 0.000 0.301 8 F C 2.430 178.258 175.800 0.048 0.000 1.082 8 F CA 0.875 58.916 58.000 0.067 0.000 1.360 8 F CB -1.319 37.735 39.000 0.089 0.000 1.041 8 F HN 0.218 nan 8.300 nan 0.000 0.512 9 A N -0.743 122.198 122.820 0.201 0.000 1.872 9 A HA -0.151 4.169 4.320 -0.000 0.000 0.214 9 A C 2.254 179.889 177.584 0.086 0.000 1.187 9 A CA 1.076 53.190 52.037 0.127 0.000 0.614 9 A CB -0.626 18.433 19.000 0.098 0.000 0.826 9 A HN 0.228 nan 8.150 nan 0.000 0.442 10 Q N -0.181 119.654 119.800 0.058 0.000 2.170 10 Q HA -0.091 4.248 4.340 -0.000 0.000 0.203 10 Q C 2.084 178.108 176.000 0.041 0.000 0.976 10 Q CA 1.211 57.035 55.803 0.034 0.000 0.858 10 Q CB -0.336 28.407 28.738 0.008 0.000 0.907 10 Q HN 0.730 nan 8.270 nan 0.000 0.433 11 L N 0.351 121.610 121.223 0.061 0.000 2.056 11 L HA -0.166 4.174 4.340 -0.000 0.000 0.207 11 L C 2.371 179.287 176.870 0.078 0.000 1.078 11 L CA 1.216 56.100 54.840 0.074 0.000 0.749 11 L CB -0.565 41.568 42.059 0.124 0.000 0.901 11 L HN 0.332 nan 8.230 nan 0.000 0.433 12 N N -0.132 118.624 118.700 0.093 0.000 2.188 12 N HA -0.197 4.543 4.740 -0.000 0.000 0.184 12 N C 1.233 176.771 175.510 0.046 0.000 1.018 12 N CA 1.220 54.311 53.050 0.068 0.000 0.858 12 N CB 0.144 38.674 38.487 0.072 0.000 0.989 12 N HN 0.295 nan 8.380 nan 0.000 0.426 13 D N 0.595 121.021 120.400 0.043 0.000 2.144 13 D HA -0.090 4.549 4.640 -0.000 0.000 0.200 13 D C 1.467 177.781 176.300 0.024 0.000 0.978 13 D CA 0.909 54.928 54.000 0.030 0.000 0.833 13 D CB -0.145 40.672 40.800 0.028 0.000 0.961 13 D HN 0.318 nan 8.370 nan 0.000 0.470 14 R N 0.067 120.583 120.500 0.026 0.000 2.313 14 R HA 0.211 4.551 4.340 -0.000 0.000 0.199 14 R C 0.399 176.711 176.300 0.020 0.000 0.958 14 R CA -0.165 55.947 56.100 0.020 0.000 1.047 14 R CB 0.263 30.573 30.300 0.018 0.000 0.955 14 R HN 0.002 nan 8.270 nan 0.000 0.481 15 R N 1.567 122.082 120.500 0.026 0.000 3.516 15 R HA -0.189 4.151 4.340 -0.000 0.000 0.271 15 R C -0.829 175.485 176.300 0.024 0.000 1.098 15 R CA 1.259 57.373 56.100 0.023 0.000 0.732 15 R CB -1.271 29.038 30.300 0.015 0.000 1.152 15 R HN 0.543 nan 8.270 nan 0.000 0.455 16 E N -1.238 118.982 120.200 0.034 0.000 2.378 16 E HA 0.667 5.017 4.350 -0.000 0.000 0.265 16 E C 0.123 176.757 176.600 0.057 0.000 0.932 16 E CA -0.750 55.670 56.400 0.033 0.000 0.795 16 E CB 1.637 31.351 29.700 0.024 0.000 1.296 16 E HN 0.128 nan 8.360 nan 0.000 0.438 17 G N -0.366 108.468 108.800 0.056 0.000 2.488 17 G HA2 0.560 4.520 3.960 -0.000 0.000 0.318 17 G HA3 0.560 4.520 3.960 -0.000 0.000 0.318 17 G C -0.868 174.092 174.900 0.100 0.000 1.188 17 G CA -0.563 44.588 45.100 0.085 0.000 0.944 17 G HN 0.610 nan 8.290 nan 0.000 0.495 18 A N -0.307 122.595 122.820 0.136 0.000 2.310 18 A HA 0.643 4.963 4.320 -0.000 0.000 0.299 18 A C -1.275 176.382 177.584 0.121 0.000 1.147 18 A CA -0.485 51.611 52.037 0.097 0.000 0.818 18 A CB 0.779 19.828 19.000 0.082 0.000 1.096 18 A HN 0.783 nan 8.150 nan 0.000 0.495 19 F N 3.364 123.282 119.950 -0.054 0.000 2.427 19 F HA 0.561 5.087 4.527 -0.001 0.000 0.348 19 F C -0.886 174.874 175.800 -0.066 0.000 1.125 19 F CA -1.137 56.823 58.000 -0.067 0.000 0.989 19 F CB 1.573 40.522 39.000 -0.085 0.000 1.165 19 F HN 0.237 nan 8.300 nan 0.000 0.442 20 V N 8.974 128.449 119.914 -0.731 0.000 2.326 20 V HA 0.417 4.537 4.120 -0.000 0.000 0.281 20 V C -2.196 173.482 176.094 -0.693 0.000 1.015 20 V CA -1.537 60.398 62.300 -0.610 0.000 0.823 20 V CB 1.252 32.877 31.823 -0.329 0.000 1.009 20 V HN 0.605 nan 8.190 nan 0.000 0.436 21 P HA 0.396 nan 4.420 nan 0.000 0.284 21 P C -1.103 176.187 177.300 -0.017 0.000 1.258 21 P CA -0.501 62.423 63.100 -0.292 0.000 0.824 21 P CB 1.710 33.299 31.700 -0.185 0.000 1.038 22 F N 2.588 122.516 119.950 -0.036 0.000 2.492 22 F HA 0.661 5.188 4.527 -0.000 0.000 0.327 22 F C -1.302 174.508 175.800 0.016 0.000 1.079 22 F CA -0.680 57.327 58.000 0.010 0.000 0.967 22 F CB 1.582 40.618 39.000 0.059 0.000 1.169 22 F HN 0.173 nan 8.300 nan 0.000 0.472 23 V N 3.358 122.634 119.914 -1.064 0.000 3.147 23 V HA 0.398 4.518 4.120 -0.000 0.000 0.299 23 V C -1.041 174.501 176.094 -0.920 0.000 1.302 23 V CA -0.516 61.326 62.300 -0.763 0.000 1.015 23 V CB 2.681 34.309 31.823 -0.326 0.000 1.086 23 V HN 0.894 nan 8.190 nan 0.000 0.437 24 T N 6.014 120.250 114.554 -0.530 0.000 2.771 24 T HA 0.421 4.771 4.350 -0.000 0.000 0.291 24 T C -0.341 174.226 174.700 -0.222 0.000 0.954 24 T CA -0.261 61.642 62.100 -0.328 0.000 1.045 24 T CB 0.765 69.540 68.868 -0.155 0.000 0.917 24 T HN 0.374 nan 8.240 nan 0.000 0.484 25 L N 3.849 124.961 121.223 -0.184 0.000 2.562 25 L HA 0.335 4.674 4.340 -0.000 0.000 0.271 25 L C 1.486 178.288 176.870 -0.114 0.000 1.167 25 L CA 1.092 55.850 54.840 -0.137 0.000 0.917 25 L CB -0.551 41.436 42.059 -0.120 0.000 1.187 25 L HN 1.074 nan 8.230 nan 0.000 0.482 26 G N 2.787 111.530 108.800 -0.095 0.000 2.175 26 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.244 26 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.244 26 G C 0.065 174.917 174.900 -0.080 0.000 0.982 26 G CA 0.146 45.200 45.100 -0.076 0.000 0.641 26 G HN 0.651 nan 8.290 nan 0.000 0.527 27 D N 0.546 120.891 120.400 -0.092 0.000 2.280 27 D HA 0.568 5.208 4.640 -0.000 0.000 0.236 27 D C -0.986 175.278 176.300 -0.061 0.000 1.082 27 D CA -2.178 51.774 54.000 -0.079 0.000 0.834 27 D CB 1.738 42.484 40.800 -0.091 0.000 1.100 27 D HN 0.058 nan 8.370 nan 0.000 0.486 28 P HA 0.272 nan 4.420 nan 0.000 0.257 28 P C 0.002 177.286 177.300 -0.027 0.000 1.325 28 P CA -0.121 62.959 63.100 -0.033 0.000 0.850 28 P CB 0.495 32.182 31.700 -0.022 0.000 1.324 29 G N -0.560 108.221 108.800 -0.031 0.000 2.368 29 G HA2 0.242 4.202 3.960 -0.000 0.000 0.293 29 G HA3 0.242 4.202 3.960 -0.000 0.000 0.293 29 G C 0.194 175.079 174.900 -0.024 0.000 1.467 29 G CA -0.640 44.447 45.100 -0.021 0.000 0.804 29 G HN -0.235 nan 8.290 nan 0.000 0.535 30 I N 0.411 120.972 120.570 -0.016 0.000 2.099 30 I HA -0.120 4.049 4.170 -0.000 0.000 0.239 30 I C 2.641 178.749 176.117 -0.014 0.000 1.066 30 I CA 1.957 63.247 61.300 -0.016 0.000 1.324 30 I CB -1.215 36.782 38.000 -0.005 0.000 1.037 30 I HN 0.763 nan 8.210 nan 0.000 0.401 31 E N 0.343 120.538 120.200 -0.008 0.000 2.085 31 E HA -0.248 4.102 4.350 -0.000 0.000 0.194 31 E C 2.173 178.767 176.600 -0.009 0.000 0.994 31 E CA 0.973 57.370 56.400 -0.006 0.000 0.801 31 E CB -0.281 29.418 29.700 -0.002 0.000 0.743 31 E HN 0.370 nan 8.360 nan 0.000 0.453 32 Q N 0.318 120.111 119.800 -0.013 0.000 2.046 32 Q HA -0.072 4.267 4.340 -0.000 0.000 0.200 32 Q C 2.376 178.362 176.000 -0.023 0.000 0.975 32 Q CA 1.279 57.073 55.803 -0.016 0.000 0.836 32 Q CB -0.518 28.210 28.738 -0.017 0.000 0.896 32 Q HN 0.247 nan 8.270 nan 0.000 0.428 33 S N 0.042 115.722 115.700 -0.033 0.000 2.353 33 S HA -0.111 4.359 4.470 -0.000 0.000 0.222 33 S C 2.033 176.609 174.600 -0.040 0.000 1.035 33 S CA 1.133 59.304 58.200 -0.048 0.000 1.025 33 S CB -0.255 62.910 63.200 -0.059 0.000 0.902 33 S HN 0.355 nan 8.310 nan 0.000 0.440 34 L N 0.538 121.745 121.223 -0.026 0.000 2.042 34 L HA -0.134 4.206 4.340 -0.000 0.000 0.210 34 L C 2.667 179.536 176.870 -0.003 0.000 1.076 34 L CA 1.432 56.264 54.840 -0.012 0.000 0.749 34 L CB -0.434 41.624 42.059 -0.001 0.000 0.893 34 L HN 0.215 nan 8.230 nan 0.000 0.432 35 K N 0.508 120.906 120.400 -0.003 0.000 2.097 35 K HA -0.089 4.230 4.320 -0.000 0.000 0.206 35 K C 1.867 178.465 176.600 -0.002 0.000 1.049 35 K CA 1.307 57.596 56.287 0.003 0.000 0.933 35 K CB -0.286 32.215 32.500 0.002 0.000 0.717 35 K HN 0.181 nan 8.250 nan 0.000 0.442 36 I N 0.179 120.741 120.570 -0.015 0.000 2.163 36 I HA -0.299 3.871 4.170 -0.000 0.000 0.243 36 I C 2.008 178.109 176.117 -0.027 0.000 1.085 36 I CA 1.305 62.594 61.300 -0.019 0.000 1.347 36 I CB -0.282 37.698 38.000 -0.033 0.000 1.044 36 I HN 0.099 nan 8.210 nan 0.000 0.408 37 I N 0.581 121.123 120.570 -0.046 0.000 2.264 37 I HA -0.308 3.862 4.170 -0.000 0.000 0.248 37 I C 1.982 178.048 176.117 -0.084 0.000 1.111 37 I CA 1.370 62.625 61.300 -0.074 0.000 1.382 37 I CB -0.527 37.424 38.000 -0.082 0.000 1.060 37 I HN 0.250 nan 8.210 nan 0.000 0.418 38 D N 0.341 120.723 120.400 -0.031 0.000 2.144 38 D HA -0.116 4.523 4.640 -0.000 0.000 0.200 38 D C 2.229 178.525 176.300 -0.006 0.000 0.978 38 D CA 1.307 55.309 54.000 0.003 0.000 0.833 38 D CB -0.214 40.637 40.800 0.085 0.000 0.961 38 D HN 0.236 nan 8.370 nan 0.000 0.470 39 T N 0.892 115.446 114.554 -0.001 0.000 2.821 39 T HA -0.032 4.318 4.350 -0.000 0.000 0.267 39 T C 2.161 176.867 174.700 0.009 0.000 1.046 39 T CA 0.470 62.577 62.100 0.011 0.000 1.139 39 T CB -0.106 68.773 68.868 0.018 0.000 0.871 39 T HN 0.131 nan 8.240 nan 0.000 0.454 40 L N 0.264 121.483 121.223 -0.007 0.000 2.027 40 L HA -0.018 4.322 4.340 -0.000 0.000 0.206 40 L C 2.449 179.301 176.870 -0.031 0.000 1.074 40 L CA 1.299 56.140 54.840 0.002 0.000 0.745 40 L CB -0.587 41.458 42.059 -0.024 0.000 0.898 40 L HN 0.270 nan 8.230 nan 0.000 0.433 41 I N 0.045 120.555 120.570 -0.100 0.000 2.252 41 I HA -0.294 3.876 4.170 -0.000 0.000 0.245 41 I C 2.197 178.281 176.117 -0.054 0.000 1.102 41 I CA 1.556 62.770 61.300 -0.143 0.000 1.385 41 I CB -0.327 37.453 38.000 -0.366 0.000 1.064 41 I HN 0.296 nan 8.210 nan 0.000 0.414 42 D N 1.120 121.509 120.400 -0.018 0.000 2.144 42 D HA -0.162 4.478 4.640 -0.000 0.000 0.199 42 D C 2.158 178.466 176.300 0.013 0.000 0.984 42 D CA 1.358 55.367 54.000 0.015 0.000 0.834 42 D CB 0.101 40.917 40.800 0.026 0.000 0.955 42 D HN 0.283 nan 8.370 nan 0.000 0.465 43 A N -0.852 121.978 122.820 0.017 0.000 2.067 43 A HA 0.283 4.603 4.320 -0.000 0.000 0.219 43 A C 1.951 179.550 177.584 0.025 0.000 1.158 43 A CA 1.597 53.650 52.037 0.026 0.000 0.661 43 A CB -0.406 18.624 19.000 0.049 0.000 0.801 43 A HN 0.562 nan 8.150 nan 0.000 0.452 44 G N -3.029 105.786 108.800 0.026 0.000 2.234 44 G HA2 0.270 4.229 3.960 -0.000 0.000 0.153 44 G HA3 0.270 4.229 3.960 -0.000 0.000 0.153 44 G C 0.268 175.203 174.900 0.058 0.000 1.013 44 G CA 0.007 45.124 45.100 0.030 0.000 0.712 44 G HN 1.394 nan 8.290 nan 0.000 0.491 45 A N 0.611 123.462 122.820 0.051 0.000 2.520 45 A HA 0.491 4.810 4.320 -0.000 0.000 0.245 45 A C 1.159 178.706 177.584 -0.062 0.000 1.072 45 A CA 0.925 52.966 52.037 0.006 0.000 0.761 45 A CB 0.256 19.208 19.000 -0.080 0.000 1.004 45 A HN 0.237 nan 8.150 nan 0.000 0.499 46 D N 0.981 121.333 120.400 -0.079 0.000 2.289 46 D HA 0.284 4.923 4.640 -0.000 0.000 0.207 46 D C 0.777 176.973 176.300 -0.173 0.000 0.966 46 D CA 1.606 55.539 54.000 -0.112 0.000 0.868 46 D CB 0.308 41.049 40.800 -0.098 0.000 0.943 46 D HN 0.714 nan 8.370 nan 0.000 0.514 47 A N -0.208 122.502 122.820 -0.184 0.000 2.557 47 A HA 0.607 4.927 4.320 -0.000 0.000 0.292 47 A C -2.025 175.470 177.584 -0.149 0.000 1.139 47 A CA -0.508 51.424 52.037 -0.175 0.000 0.665 47 A CB 1.266 20.180 19.000 -0.144 0.000 1.285 47 A HN 0.008 nan 8.150 nan 0.000 0.433 48 L N 0.262 121.436 121.223 -0.082 0.000 2.445 48 L HA 0.591 4.931 4.340 -0.000 0.000 0.262 48 L C -0.456 176.443 176.870 0.049 0.000 0.974 48 L CA -0.067 54.736 54.840 -0.061 0.000 0.822 48 L CB 2.125 44.129 42.059 -0.093 0.000 1.339 48 L HN 0.834 nan 8.230 nan 0.000 0.409 49 E N 2.763 123.018 120.200 0.091 0.000 2.145 49 E HA 0.489 4.839 4.350 -0.000 0.000 0.262 49 E C -1.610 175.079 176.600 0.148 0.000 0.883 49 E CA -0.709 55.837 56.400 0.243 0.000 0.748 49 E CB 1.086 31.039 29.700 0.421 0.000 1.140 49 E HN 0.303 nan 8.360 nan 0.000 0.417 50 L N 3.077 124.340 121.223 0.067 0.000 2.295 50 L HA 0.529 4.868 4.340 -0.000 0.000 0.285 50 L C 0.589 177.468 176.870 0.016 0.000 1.035 50 L CA -0.435 54.351 54.840 -0.090 0.000 0.806 50 L CB 1.601 43.598 42.059 -0.102 0.000 1.214 50 L HN 0.560 nan 8.230 nan 0.000 0.426 51 G N 2.458 111.208 108.800 -0.083 0.000 2.356 51 G HA2 0.568 4.528 3.960 -0.000 0.000 0.322 51 G HA3 0.568 4.528 3.960 -0.000 0.000 0.322 51 G C -1.105 173.817 174.900 0.037 0.000 1.125 51 G CA -0.349 44.833 45.100 0.137 0.000 0.885 51 G HN 0.317 nan 8.290 nan 0.000 0.467 52 V N 4.025 123.993 119.914 0.090 0.000 2.370 52 V HA 0.255 4.375 4.120 -0.000 0.000 0.279 52 V C -1.908 174.267 176.094 0.134 0.000 1.029 52 V CA -1.482 60.859 62.300 0.068 0.000 0.870 52 V CB 1.744 33.615 31.823 0.080 0.000 0.984 52 V HN 0.598 nan 8.190 nan 0.000 0.451 53 P HA 0.028 nan 4.420 nan 0.000 0.258 53 P C -0.990 176.518 177.300 0.346 0.000 1.172 53 P CA 0.437 63.504 63.100 -0.054 0.000 0.762 53 P CB 0.013 31.423 31.700 -0.482 0.000 0.764 54 F N 2.596 122.721 119.950 0.293 0.000 2.563 54 F HA 0.315 4.842 4.527 -0.000 0.000 0.316 54 F C 1.449 177.467 175.800 0.363 0.000 1.076 54 F CA -0.825 57.361 58.000 0.309 0.000 0.921 54 F CB 1.188 40.271 39.000 0.138 0.000 1.209 54 F HN 0.258 nan 8.300 nan 0.000 0.462 55 S N 1.503 116.820 115.700 -0.637 0.000 2.490 55 S HA -0.295 4.175 4.470 -0.000 0.000 0.291 55 S C -0.066 174.223 174.600 -0.519 0.000 1.182 55 S CA 2.388 60.139 58.200 -0.749 0.000 1.215 55 S CB -0.558 62.046 63.200 -0.994 0.000 1.176 55 S HN 0.721 nan 8.310 nan 0.000 0.440 56 D N 0.174 120.173 120.400 -0.669 0.000 2.591 56 D HA 0.277 4.916 4.640 -0.000 0.000 0.222 56 D C -3.042 173.049 176.300 -0.350 0.000 1.360 56 D CA -1.678 52.126 54.000 -0.328 0.000 0.967 56 D CB 1.217 41.853 40.800 -0.273 0.000 1.456 56 D HN -0.095 nan 8.370 nan 0.000 0.588 57 P HA -0.029 nan 4.420 nan 0.000 0.254 57 P C 1.247 178.355 177.300 -0.320 0.000 1.467 57 P CA -0.334 62.552 63.100 -0.356 0.000 1.281 57 P CB 0.335 32.045 31.700 0.016 0.000 1.754 58 L N 3.293 124.222 121.223 -0.491 0.000 2.211 58 L HA -0.210 4.130 4.340 -0.000 0.000 0.216 58 L C 1.653 178.570 176.870 0.079 0.000 1.092 58 L CA 2.345 57.114 54.840 -0.119 0.000 0.767 58 L CB -0.663 41.397 42.059 0.000 0.000 0.894 58 L HN 0.386 nan 8.230 nan 0.000 0.437 59 A N -1.617 121.353 122.820 0.250 0.000 2.616 59 A HA 0.375 4.694 4.320 -0.000 0.000 0.294 59 A C 0.054 177.755 177.584 0.196 0.000 1.091 59 A CA -0.517 51.663 52.037 0.239 0.000 0.971 59 A CB -0.310 18.843 19.000 0.255 0.000 1.222 59 A HN 0.473 nan 8.150 nan 0.000 0.521 60 N N -0.715 118.081 118.700 0.161 0.000 2.272 60 N HA 0.541 5.280 4.740 -0.000 0.000 0.305 60 N C 0.471 176.022 175.510 0.068 0.000 1.103 60 N CA -0.498 52.621 53.050 0.115 0.000 0.791 60 N CB 1.638 40.219 38.487 0.156 0.000 1.356 60 N HN 0.265 nan 8.380 nan 0.000 0.486 61 G N 0.560 109.393 108.800 0.055 0.000 2.621 61 G HA2 0.131 4.091 3.960 -0.000 0.000 0.271 61 G HA3 0.131 4.091 3.960 -0.000 0.000 0.271 61 G C -1.292 173.635 174.900 0.045 0.000 1.236 61 G CA -0.807 44.321 45.100 0.045 0.000 0.958 61 G HN 0.346 nan 8.290 nan 0.000 0.512 62 P HA -0.155 nan 4.420 nan 0.000 0.215 62 P C 1.760 179.084 177.300 0.040 0.000 1.157 62 P CA 2.136 65.256 63.100 0.033 0.000 0.874 62 P CB -0.216 31.499 31.700 0.025 0.000 0.790 63 T N 1.022 115.600 114.554 0.041 0.000 2.665 63 T HA -0.146 4.204 4.350 -0.000 0.000 0.268 63 T C 1.948 176.691 174.700 0.070 0.000 1.035 63 T CA 1.426 63.554 62.100 0.047 0.000 1.151 63 T CB -0.700 68.196 68.868 0.047 0.000 0.862 63 T HN -0.024 nan 8.240 nan 0.000 0.438 64 I N 1.741 122.366 120.570 0.092 0.000 2.252 64 I HA -0.103 4.067 4.170 -0.000 0.000 0.245 64 I C 2.586 178.762 176.117 0.098 0.000 1.102 64 I CA 1.143 62.524 61.300 0.134 0.000 1.385 64 I CB -1.556 36.536 38.000 0.154 0.000 1.064 64 I HN 0.360 nan 8.210 nan 0.000 0.414 65 Q N 0.774 120.620 119.800 0.076 0.000 2.061 65 Q HA -0.225 4.115 4.340 -0.000 0.000 0.204 65 Q C 1.988 178.024 176.000 0.061 0.000 0.984 65 Q CA 1.730 57.573 55.803 0.066 0.000 0.846 65 Q CB -0.239 28.527 28.738 0.047 0.000 0.902 65 Q HN 0.513 nan 8.270 nan 0.000 0.421 66 N N 0.326 119.055 118.700 0.049 0.000 2.244 66 N HA -0.106 4.634 4.740 -0.000 0.000 0.183 66 N C 1.485 177.011 175.510 0.026 0.000 1.016 66 N CA 1.259 54.332 53.050 0.038 0.000 0.866 66 N CB -0.315 38.189 38.487 0.029 0.000 0.980 66 N HN 0.264 nan 8.380 nan 0.000 0.430 67 A N 1.176 124.011 122.820 0.025 0.000 1.897 67 A HA -0.063 4.257 4.320 -0.000 0.000 0.215 67 A C 2.043 179.591 177.584 -0.060 0.000 1.181 67 A CA 1.046 53.081 52.037 -0.004 0.000 0.620 67 A CB -0.351 18.663 19.000 0.024 0.000 0.821 67 A HN 0.193 nan 8.150 nan 0.000 0.443 68 N N -0.083 118.579 118.700 -0.064 0.000 2.166 68 N HA -0.115 4.625 4.740 -0.000 0.000 0.186 68 N C 1.511 176.875 175.510 -0.244 0.000 1.019 68 N CA 1.190 54.092 53.050 -0.247 0.000 0.856 68 N CB -0.413 38.012 38.487 -0.103 0.000 0.993 68 N HN 0.309 nan 8.380 nan 0.000 0.426 69 L N 1.703 122.959 121.223 0.054 0.000 2.046 69 L HA -0.101 4.239 4.340 -0.000 0.000 0.208 69 L C 2.350 179.274 176.870 0.091 0.000 1.077 69 L CA 1.433 56.381 54.840 0.179 0.000 0.747 69 L CB -0.441 41.691 42.059 0.120 0.000 0.896 69 L HN 0.116 nan 8.230 nan 0.000 0.432 70 R N -0.976 119.530 120.500 0.011 0.000 2.096 70 R HA -0.095 4.244 4.340 -0.000 0.000 0.235 70 R C 2.233 178.513 176.300 -0.034 0.000 1.127 70 R CA 1.230 57.328 56.100 -0.003 0.000 0.968 70 R CB -0.644 29.646 30.300 -0.017 0.000 0.861 70 R HN 0.383 nan 8.270 nan 0.000 0.440 71 A N 0.990 123.733 122.820 -0.129 0.000 1.898 71 A HA -0.123 4.197 4.320 -0.000 0.000 0.216 71 A C 1.831 179.342 177.584 -0.122 0.000 1.181 71 A CA 1.078 53.004 52.037 -0.186 0.000 0.620 71 A CB -0.479 18.319 19.000 -0.337 0.000 0.819 71 A HN 0.140 nan 8.150 nan 0.000 0.442 72 F N 0.293 120.252 119.950 0.015 0.000 2.102 72 F HA -0.056 4.471 4.527 -0.000 0.000 0.298 72 F C 2.832 178.637 175.800 0.008 0.000 1.105 72 F CA 0.591 58.599 58.000 0.012 0.000 1.239 72 F CB -1.007 37.994 39.000 0.002 0.000 0.991 72 F HN 0.251 nan 8.300 nan 0.000 0.474 73 A N -0.062 122.873 122.820 0.192 0.000 1.940 73 A HA -0.036 4.284 4.320 -0.000 0.000 0.219 73 A C 2.270 179.898 177.584 0.074 0.000 1.176 73 A CA 1.640 53.740 52.037 0.106 0.000 0.631 73 A CB -1.247 17.797 19.000 0.073 0.000 0.814 73 A HN 0.274 nan 8.150 nan 0.000 0.446 74 A N -1.320 121.534 122.820 0.057 0.000 2.235 74 A HA 0.401 4.721 4.320 -0.000 0.000 0.208 74 A C 1.651 179.264 177.584 0.047 0.000 1.172 74 A CA 1.081 53.139 52.037 0.035 0.000 0.786 74 A CB -1.233 17.772 19.000 0.010 0.000 0.804 74 A HN 1.946 nan 8.150 nan 0.000 0.479 75 G N -0.748 108.100 108.800 0.081 0.000 2.314 75 G HA2 -0.161 3.799 3.960 -0.000 0.000 0.292 75 G HA3 -0.161 3.799 3.960 -0.000 0.000 0.292 75 G C -0.040 174.910 174.900 0.084 0.000 1.059 75 G CA 0.241 45.395 45.100 0.091 0.000 0.982 75 G HN 0.765 nan 8.290 nan 0.000 0.505 76 V N 1.452 121.416 119.914 0.083 0.000 2.406 76 V HA 0.685 4.805 4.120 -0.000 0.000 0.272 76 V C 1.000 177.159 176.094 0.109 0.000 1.043 76 V CA 0.356 62.689 62.300 0.055 0.000 0.915 76 V CB 1.241 33.053 31.823 -0.018 0.000 0.988 76 V HN 0.832 nan 8.190 nan 0.000 0.466 77 T N 3.302 117.921 114.554 0.110 0.000 2.950 77 T HA 0.489 4.839 4.350 -0.000 0.000 0.288 77 T C -1.566 173.220 174.700 0.144 0.000 1.035 77 T CA -2.115 60.073 62.100 0.148 0.000 1.028 77 T CB 2.184 71.130 68.868 0.130 0.000 1.109 77 T HN 0.404 nan 8.240 nan 0.000 0.514 78 P HA -0.094 nan 4.420 nan 0.000 0.219 78 P C 1.500 178.964 177.300 0.274 0.000 1.146 78 P CA 1.296 64.529 63.100 0.222 0.000 0.808 78 P CB -0.287 31.578 31.700 0.275 0.000 0.779 79 A N 0.086 123.035 122.820 0.216 0.000 1.930 79 A HA -0.194 4.126 4.320 -0.000 0.000 0.217 79 A C 2.428 180.113 177.584 0.168 0.000 1.175 79 A CA 1.401 53.555 52.037 0.195 0.000 0.627 79 A CB -1.319 17.749 19.000 0.114 0.000 0.815 79 A HN 0.159 nan 8.150 nan 0.000 0.443 80 Q N -1.108 118.763 119.800 0.118 0.000 2.119 80 Q HA -0.162 4.178 4.340 -0.000 0.000 0.201 80 Q C 2.227 178.261 176.000 0.057 0.000 0.972 80 Q CA 1.614 57.462 55.803 0.077 0.000 0.847 80 Q CB -0.390 28.382 28.738 0.056 0.000 0.903 80 Q HN 0.766 nan 8.270 nan 0.000 0.433 81 C N -0.426 118.902 119.300 0.047 0.000 2.432 81 C HA -0.138 4.322 4.460 -0.000 0.000 0.277 81 C C 2.218 177.146 174.990 -0.104 0.000 1.249 81 C CA 0.516 59.502 59.018 -0.053 0.000 1.725 81 C CB -1.031 26.649 27.740 -0.099 0.000 2.028 81 C HN 0.477 nan 8.230 nan 0.000 0.477 82 F N 1.279 121.227 119.950 -0.004 0.000 2.293 82 F HA -0.099 4.427 4.527 -0.000 0.000 0.300 82 F C 2.321 178.106 175.800 -0.024 0.000 1.086 82 F CA 1.556 59.538 58.000 -0.030 0.000 1.375 82 F CB -0.534 38.435 39.000 -0.051 0.000 1.045 82 F HN 0.382 nan 8.300 nan 0.000 0.516 83 E N -0.383 119.901 120.200 0.140 0.000 2.072 83 E HA -0.200 4.150 4.350 -0.000 0.000 0.190 83 E C 2.230 178.853 176.600 0.039 0.000 0.982 83 E CA 1.276 57.723 56.400 0.078 0.000 0.803 83 E CB -0.208 29.528 29.700 0.060 0.000 0.755 83 E HN 0.407 nan 8.360 nan 0.000 0.453 84 M N 0.489 120.097 119.600 0.013 0.000 2.086 84 M HA -0.150 4.330 4.480 -0.000 0.000 0.261 84 M C 2.334 178.621 176.300 -0.020 0.000 1.067 84 M CA 1.315 56.608 55.300 -0.011 0.000 1.116 84 M CB -0.289 32.290 32.600 -0.035 0.000 1.348 84 M HN 0.131 nan 8.290 nan 0.000 0.407 85 L N -0.062 121.132 121.223 -0.048 0.000 2.042 85 L HA -0.212 4.128 4.340 -0.000 0.000 0.210 85 L C 2.880 179.749 176.870 -0.001 0.000 1.076 85 L CA 1.316 56.122 54.840 -0.058 0.000 0.749 85 L CB -0.988 40.982 42.059 -0.147 0.000 0.893 85 L HN 0.321 nan 8.230 nan 0.000 0.432 86 A N 0.027 122.866 122.820 0.032 0.000 1.865 86 A HA -0.245 4.075 4.320 -0.000 0.000 0.217 86 A C 2.199 179.796 177.584 0.022 0.000 1.191 86 A CA 1.831 53.890 52.037 0.038 0.000 0.623 86 A CB -0.784 18.245 19.000 0.048 0.000 0.826 86 A HN 0.323 nan 8.150 nan 0.000 0.444 87 L N 0.038 121.272 121.223 0.018 0.000 2.083 87 L HA -0.108 4.232 4.340 -0.000 0.000 0.209 87 L C 2.198 179.083 176.870 0.024 0.000 1.083 87 L CA 1.665 56.513 54.840 0.012 0.000 0.752 87 L CB -0.556 41.509 42.059 0.010 0.000 0.899 87 L HN 0.454 nan 8.230 nan 0.000 0.433 88 I N -0.853 119.740 120.570 0.038 0.000 2.179 88 I HA -0.284 3.886 4.170 -0.000 0.000 0.242 88 I C 2.624 178.813 176.117 0.120 0.000 1.088 88 I CA 1.245 62.602 61.300 0.096 0.000 1.357 88 I CB -0.359 37.667 38.000 0.044 0.000 1.051 88 I HN 0.257 nan 8.210 nan 0.000 0.409 89 R N 1.561 122.094 120.500 0.054 0.000 2.096 89 R HA -0.165 4.175 4.340 -0.000 0.000 0.235 89 R C 1.952 178.261 176.300 0.016 0.000 1.127 89 R CA 1.618 57.742 56.100 0.040 0.000 0.968 89 R CB -0.509 29.804 30.300 0.022 0.000 0.861 89 R HN 0.380 nan 8.270 nan 0.000 0.440 90 E N -0.017 120.182 120.200 -0.002 0.000 2.153 90 E HA -0.184 4.166 4.350 -0.000 0.000 0.194 90 E C 1.724 178.276 176.600 -0.080 0.000 0.988 90 E CA 1.272 57.654 56.400 -0.029 0.000 0.811 90 E CB 0.029 29.715 29.700 -0.023 0.000 0.746 90 E HN 0.388 nan 8.360 nan 0.000 0.466 91 K N -0.325 119.997 120.400 -0.129 0.000 2.166 91 K HA 0.031 4.351 4.320 -0.000 0.000 0.201 91 K C 0.429 176.695 176.600 -0.556 0.000 1.052 91 K CA 0.590 56.665 56.287 -0.352 0.000 0.969 91 K CB 0.353 32.580 32.500 -0.455 0.000 0.761 91 K HN 0.154 nan 8.250 nan 0.000 0.459 92 H N 0.695 119.748 119.070 -0.029 0.000 2.866 92 H HA 0.131 4.687 4.556 -0.000 0.000 0.287 92 H C -2.100 173.203 175.328 -0.040 0.000 1.106 92 H CA -1.826 54.201 56.048 -0.036 0.000 1.396 92 H CB 1.492 31.229 29.762 -0.043 0.000 1.469 92 H HN 0.029 nan 8.280 nan 0.000 0.500 93 P HA -0.111 nan 4.420 nan 0.000 0.221 93 P C 1.240 178.536 177.300 -0.005 0.000 1.150 93 P CA 1.131 64.234 63.100 0.005 0.000 0.800 93 P CB 0.350 32.044 31.700 -0.010 0.000 0.787 94 T N -2.794 111.756 114.554 -0.007 0.000 2.969 94 T HA 0.171 4.521 4.350 -0.000 0.000 0.250 94 T C 1.210 175.856 174.700 -0.089 0.000 1.021 94 T CA -0.325 61.749 62.100 -0.043 0.000 1.003 94 T CB -1.010 67.836 68.868 -0.037 0.000 1.040 94 T HN 0.104 nan 8.240 nan 0.000 0.492 95 I N 1.352 121.876 120.570 -0.076 0.000 2.668 95 I HA 0.355 4.525 4.170 -0.000 0.000 0.285 95 I C -2.953 173.043 176.117 -0.202 0.000 1.168 95 I CA -2.091 59.126 61.300 -0.139 0.000 1.424 95 I CB -0.239 37.685 38.000 -0.128 0.000 1.377 95 I HN -0.164 nan 8.210 nan 0.000 0.560 96 P HA 0.342 nan 4.420 nan 0.000 0.275 96 P C -0.672 176.465 177.300 -0.272 0.000 1.227 96 P CA 0.068 62.849 63.100 -0.531 0.000 0.781 96 P CB 0.756 31.733 31.700 -1.204 0.000 0.906 97 I N 2.424 122.910 120.570 -0.140 0.000 2.410 97 I HA 0.452 4.622 4.170 -0.000 0.000 0.286 97 I C 0.601 176.798 176.117 0.133 0.000 1.009 97 I CA -0.408 60.890 61.300 -0.003 0.000 1.111 97 I CB 1.961 39.946 38.000 -0.025 0.000 1.262 97 I HN 0.344 nan 8.210 nan 0.000 0.443 98 G N 6.927 115.858 108.800 0.218 0.000 2.388 98 G HA2 0.750 4.709 3.960 -0.000 0.000 0.330 98 G HA3 0.750 4.709 3.960 -0.000 0.000 0.330 98 G C -0.869 174.133 174.900 0.169 0.000 1.142 98 G CA -0.534 44.726 45.100 0.268 0.000 0.908 98 G HN 0.397 nan 8.290 nan 0.000 0.473 99 L N 1.943 123.245 121.223 0.131 0.000 2.325 99 L HA 0.471 4.811 4.340 -0.000 0.000 0.278 99 L C -0.493 176.438 176.870 0.102 0.000 1.023 99 L CA -1.059 53.839 54.840 0.097 0.000 0.811 99 L CB 2.071 44.171 42.059 0.069 0.000 1.249 99 L HN 0.193 nan 8.230 nan 0.000 0.431 100 L N 4.503 125.800 121.223 0.122 0.000 2.276 100 L HA 0.513 4.853 4.340 -0.000 0.000 0.286 100 L C -0.757 176.105 176.870 -0.013 0.000 1.024 100 L CA -0.052 54.822 54.840 0.056 0.000 0.826 100 L CB 1.288 43.458 42.059 0.185 0.000 1.211 100 L HN 0.629 nan 8.230 nan 0.000 0.422 101 M N 4.383 123.889 119.600 -0.157 0.000 2.727 101 M HA 0.426 4.906 4.480 -0.000 0.000 0.300 101 M C -1.224 174.789 176.300 -0.479 0.000 1.246 101 M CA -0.582 54.597 55.300 -0.202 0.000 0.835 101 M CB 1.997 34.473 32.600 -0.208 0.000 1.755 101 M HN 0.318 nan 8.290 nan 0.000 0.473 102 Y N -0.817 119.322 120.300 -0.269 0.000 2.446 102 Y HA 0.526 5.076 4.550 -0.000 0.000 0.338 102 Y C 1.203 176.853 175.900 -0.418 0.000 1.055 102 Y CA -0.178 57.707 58.100 -0.360 0.000 1.101 102 Y CB 1.759 39.903 38.460 -0.528 0.000 1.221 102 Y HN 0.869 nan 8.280 nan 0.000 0.460 103 A N 2.106 124.798 122.820 -0.214 0.000 1.903 103 A HA -0.326 3.993 4.320 -0.000 0.000 0.219 103 A C 1.981 179.538 177.584 -0.046 0.000 1.191 103 A CA 2.619 54.571 52.037 -0.142 0.000 0.638 103 A CB -0.747 18.160 19.000 -0.155 0.000 0.823 103 A HN 0.934 nan 8.150 nan 0.000 0.451 104 N N -0.133 118.478 118.700 -0.148 0.000 2.069 104 N HA -0.118 4.622 4.740 -0.000 0.000 0.191 104 N C 1.520 177.008 175.510 -0.036 0.000 1.031 104 N CA 1.804 54.831 53.050 -0.039 0.000 0.852 104 N CB -0.397 38.075 38.487 -0.024 0.000 1.018 104 N HN 0.499 nan 8.380 nan 0.000 0.423 105 L N -0.700 120.387 121.223 -0.228 0.000 2.265 105 L HA -0.092 4.248 4.340 -0.000 0.000 0.215 105 L C 1.918 178.652 176.870 -0.226 0.000 1.117 105 L CA 0.454 55.217 54.840 -0.129 0.000 0.782 105 L CB -0.183 41.807 42.059 -0.116 0.000 0.914 105 L HN 0.106 nan 8.230 nan 0.000 0.441 106 V N -1.178 118.503 119.914 -0.388 0.000 2.535 106 V HA -0.203 3.916 4.120 -0.000 0.000 0.246 106 V C 1.983 178.037 176.094 -0.068 0.000 1.045 106 V CA 1.298 63.204 62.300 -0.657 0.000 1.058 106 V CB -0.254 31.250 31.823 -0.532 0.000 0.689 106 V HN 0.334 nan 8.190 nan 0.000 0.461 107 F N 1.419 121.336 119.950 -0.055 0.000 2.512 107 F HA 0.005 4.532 4.527 -0.000 0.000 0.296 107 F C 2.060 177.863 175.800 0.005 0.000 1.110 107 F CA 1.092 59.091 58.000 -0.002 0.000 1.446 107 F CB -0.274 38.765 39.000 0.066 0.000 1.092 107 F HN 0.199 nan 8.300 nan 0.000 0.554 108 N N 1.181 119.936 118.700 0.091 0.000 2.055 108 N HA -0.325 4.415 4.740 -0.000 0.000 0.200 108 N C 0.516 175.978 175.510 -0.081 0.000 1.037 108 N CA 2.512 55.585 53.050 0.038 0.000 0.881 108 N CB -0.562 37.973 38.487 0.081 0.000 1.075 108 N HN 0.421 nan 8.380 nan 0.000 0.470 109 N N -0.669 117.994 118.700 -0.062 0.000 2.321 109 N HA 0.365 5.105 4.740 -0.000 0.000 0.242 109 N C -1.049 174.388 175.510 -0.121 0.000 1.141 109 N CA 0.240 53.240 53.050 -0.083 0.000 0.864 109 N CB 1.112 39.579 38.487 -0.033 0.000 1.100 109 N HN 0.436 nan 8.380 nan 0.000 0.510 110 G N 0.457 109.130 108.800 -0.212 0.000 3.233 110 G HA2 -0.157 3.803 3.960 -0.000 0.000 0.686 110 G HA3 -0.157 3.803 3.960 -0.000 0.000 0.686 110 G C 0.435 175.289 174.900 -0.076 0.000 1.153 110 G CA -0.880 44.100 45.100 -0.200 0.000 0.853 110 G HN 0.134 nan 8.290 nan 0.000 0.582 111 I N 1.085 121.606 120.570 -0.081 0.000 2.099 111 I HA -0.167 4.003 4.170 -0.000 0.000 0.239 111 I C 2.501 178.759 176.117 0.235 0.000 1.066 111 I CA 2.145 63.488 61.300 0.072 0.000 1.324 111 I CB -0.250 37.692 38.000 -0.097 0.000 1.037 111 I HN 0.791 nan 8.210 nan 0.000 0.401 112 D N 0.818 121.287 120.400 0.114 0.000 2.116 112 D HA -0.233 4.407 4.640 -0.000 0.000 0.193 112 D C 2.148 178.452 176.300 0.006 0.000 0.998 112 D CA 1.703 55.779 54.000 0.127 0.000 0.836 112 D CB 0.033 40.891 40.800 0.096 0.000 0.951 112 D HN 0.343 nan 8.370 nan 0.000 0.449 113 A N -0.562 122.246 122.820 -0.019 0.000 1.933 113 A HA -0.130 4.190 4.320 -0.000 0.000 0.218 113 A C 2.112 179.627 177.584 -0.114 0.000 1.175 113 A CA 1.275 53.255 52.037 -0.094 0.000 0.628 113 A CB -1.150 17.805 19.000 -0.076 0.000 0.814 113 A HN 0.489 nan 8.150 nan 0.000 0.444 114 F N -0.512 119.356 119.950 -0.136 0.000 2.075 114 F HA -0.209 4.318 4.527 -0.001 0.000 0.297 114 F C 2.075 177.736 175.800 -0.232 0.000 1.113 114 F CA 1.891 59.774 58.000 -0.195 0.000 1.218 114 F CB -0.475 38.411 39.000 -0.190 0.000 0.984 114 F HN 0.304 nan 8.300 nan 0.000 0.472 115 Y N 0.131 120.391 120.300 -0.067 0.000 2.352 115 Y HA -0.071 4.479 4.550 -0.000 0.000 0.292 115 Y C 2.534 178.212 175.900 -0.370 0.000 1.136 115 Y CA 0.972 58.989 58.100 -0.138 0.000 1.227 115 Y CB -1.091 37.420 38.460 0.086 0.000 0.991 115 Y HN 0.186 nan 8.280 nan 0.000 0.545 116 A N 0.161 122.676 122.820 -0.508 0.000 1.902 116 A HA -0.168 4.152 4.320 -0.000 0.000 0.217 116 A C 2.332 179.746 177.584 -0.283 0.000 1.181 116 A CA 1.304 53.034 52.037 -0.512 0.000 0.623 116 A CB -0.403 18.321 19.000 -0.460 0.000 0.818 116 A HN 0.238 nan 8.150 nan 0.000 0.443 117 R N -0.581 119.682 120.500 -0.394 0.000 2.092 117 R HA -0.113 4.226 4.340 -0.000 0.000 0.231 117 R C 2.237 178.362 176.300 -0.291 0.000 1.119 117 R CA 1.485 57.290 56.100 -0.491 0.000 0.970 117 R CB -0.946 28.775 30.300 -0.966 0.000 0.864 117 R HN 0.635 nan 8.270 nan 0.000 0.440 118 C N 0.152 119.317 119.300 -0.225 0.000 2.429 118 C HA -0.085 4.375 4.460 -0.000 0.000 0.277 118 C C 2.598 177.620 174.990 0.054 0.000 1.262 118 C CA 0.684 59.720 59.018 0.031 0.000 1.733 118 C CB -0.735 26.956 27.740 -0.081 0.000 2.010 118 C HN 0.566 nan 8.230 nan 0.000 0.483 119 E N 0.446 120.668 120.200 0.037 0.000 2.077 119 E HA -0.282 4.068 4.350 -0.000 0.000 0.193 119 E C 2.233 178.859 176.600 0.044 0.000 0.989 119 E CA 1.270 57.716 56.400 0.077 0.000 0.800 119 E CB -0.285 29.492 29.700 0.129 0.000 0.746 119 E HN 0.678 nan 8.360 nan 0.000 0.452 120 Q N 0.265 120.066 119.800 0.001 0.000 2.030 120 Q HA -0.177 4.163 4.340 -0.000 0.000 0.204 120 Q C 2.284 178.295 176.000 0.018 0.000 0.986 120 Q CA 2.515 58.312 55.803 -0.009 0.000 0.843 120 Q CB -0.061 28.639 28.738 -0.063 0.000 0.904 120 Q HN 0.396 nan 8.270 nan 0.000 0.420 121 V N -3.621 116.324 119.914 0.052 0.000 3.041 121 V HA 0.239 4.359 4.120 -0.000 0.000 0.260 121 V C 1.122 177.250 176.094 0.057 0.000 1.105 121 V CA 1.037 63.386 62.300 0.082 0.000 1.125 121 V CB -0.251 31.684 31.823 0.186 0.000 0.730 121 V HN 0.514 nan 8.190 nan 0.000 0.479 122 G N -0.340 108.492 108.800 0.053 0.000 2.167 122 G HA2 -0.144 3.815 3.960 -0.000 0.000 0.194 122 G HA3 -0.144 3.815 3.960 -0.000 0.000 0.194 122 G C -0.175 174.748 174.900 0.037 0.000 1.027 122 G CA -0.115 45.009 45.100 0.039 0.000 0.717 122 G HN 0.658 nan 8.290 nan 0.000 0.501 123 V N 0.589 120.536 119.914 0.055 0.000 2.607 123 V HA 0.355 4.474 4.120 -0.000 0.000 0.289 123 V C 1.011 177.165 176.094 0.100 0.000 1.053 123 V CA 0.210 62.544 62.300 0.058 0.000 0.996 123 V CB 1.572 33.422 31.823 0.045 0.000 0.995 123 V HN 0.343 nan 8.190 nan 0.000 0.476 124 D N 1.379 121.856 120.400 0.128 0.000 2.324 124 D HA 0.092 4.732 4.640 -0.000 0.000 0.212 124 D C 0.619 177.112 176.300 0.321 0.000 0.984 124 D CA 0.762 54.890 54.000 0.214 0.000 0.885 124 D CB 0.915 41.804 40.800 0.148 0.000 0.996 124 D HN 0.655 nan 8.370 nan 0.000 0.505 125 S N -0.309 115.574 115.700 0.304 0.000 2.579 125 S HA 0.624 5.093 4.470 -0.000 0.000 0.272 125 S C -0.946 173.749 174.600 0.157 0.000 1.141 125 S CA -0.775 57.545 58.200 0.200 0.000 0.843 125 S CB 2.774 66.024 63.200 0.082 0.000 1.122 125 S HN -0.144 nan 8.310 nan 0.000 0.468 126 V N 1.668 121.653 119.914 0.118 0.000 2.733 126 V HA 0.549 4.669 4.120 -0.000 0.000 0.306 126 V C -1.097 174.982 176.094 -0.025 0.000 1.084 126 V CA -0.626 61.746 62.300 0.120 0.000 0.905 126 V CB 1.702 33.699 31.823 0.291 0.000 1.010 126 V HN 0.938 nan 8.190 nan 0.000 0.424 127 L N 5.572 126.745 121.223 -0.083 0.000 2.319 127 L HA 0.650 4.990 4.340 -0.000 0.000 0.281 127 L C -0.849 175.882 176.870 -0.232 0.000 1.005 127 L CA -0.568 54.148 54.840 -0.206 0.000 0.828 127 L CB 1.649 43.603 42.059 -0.175 0.000 1.227 127 L HN 0.504 nan 8.230 nan 0.000 0.415 128 V N 6.256 125.998 119.914 -0.286 0.000 2.320 128 V HA 0.206 4.326 4.120 -0.000 0.000 0.265 128 V C 1.309 177.160 176.094 -0.406 0.000 1.048 128 V CA 0.318 62.400 62.300 -0.362 0.000 0.865 128 V CB 0.486 32.057 31.823 -0.419 0.000 1.043 128 V HN 1.032 nan 8.190 nan 0.000 0.474 129 A N 4.672 127.172 122.820 -0.534 0.000 1.896 129 A HA -0.237 4.083 4.320 -0.000 0.000 0.220 129 A C 1.634 179.037 177.584 -0.302 0.000 1.206 129 A CA 2.388 54.118 52.037 -0.510 0.000 0.647 129 A CB -0.369 18.110 19.000 -0.867 0.000 0.828 129 A HN 0.922 nan 8.150 nan 0.000 0.455 130 D N -1.018 119.227 120.400 -0.258 0.000 2.434 130 D HA 0.242 4.881 4.640 -0.000 0.000 0.232 130 D C -0.327 175.884 176.300 -0.149 0.000 1.166 130 D CA -0.090 53.858 54.000 -0.087 0.000 0.830 130 D CB -0.321 40.530 40.800 0.086 0.000 0.960 130 D HN 0.096 nan 8.370 nan 0.000 0.497 131 V N 2.552 122.333 119.914 -0.221 0.000 2.325 131 V HA 0.320 4.440 4.120 -0.000 0.000 0.280 131 V C -2.037 174.014 176.094 -0.072 0.000 1.016 131 V CA -1.368 60.789 62.300 -0.238 0.000 0.818 131 V CB 1.613 33.103 31.823 -0.556 0.000 1.019 131 V HN 0.119 nan 8.190 nan 0.000 0.434 132 P HA 0.174 nan 4.420 nan 0.000 0.276 132 P C 1.285 178.616 177.300 0.051 0.000 1.252 132 P CA -0.187 62.928 63.100 0.025 0.000 0.802 132 P CB 1.641 33.339 31.700 -0.003 0.000 1.035 133 V N -1.195 118.719 119.914 -0.000 0.000 2.546 133 V HA -0.250 3.870 4.120 -0.000 0.000 0.254 133 V C 1.764 177.883 176.094 0.042 0.000 1.076 133 V CA 1.941 64.201 62.300 -0.067 0.000 1.087 133 V CB -1.694 30.014 31.823 -0.193 0.000 0.674 133 V HN 0.381 nan 8.190 nan 0.000 0.470 134 E N 0.439 120.654 120.200 0.025 0.000 2.347 134 E HA -0.041 4.309 4.350 -0.000 0.000 0.196 134 E C 1.924 178.549 176.600 0.041 0.000 1.008 134 E CA 1.082 57.501 56.400 0.033 0.000 0.852 134 E CB -0.103 29.604 29.700 0.012 0.000 0.783 134 E HN 0.697 nan 8.360 nan 0.000 0.505 135 E N -0.870 119.359 120.200 0.048 0.000 2.583 135 E HA 0.091 4.441 4.350 -0.000 0.000 0.213 135 E C 1.126 177.818 176.600 0.154 0.000 0.989 135 E CA 0.255 56.700 56.400 0.075 0.000 0.991 135 E CB 0.797 30.520 29.700 0.037 0.000 1.040 135 E HN 0.213 nan 8.360 nan 0.000 0.481 136 S N 0.298 116.083 115.700 0.142 0.000 2.461 136 S HA 0.031 4.500 4.470 -0.000 0.000 0.228 136 S C 2.186 176.924 174.600 0.230 0.000 1.005 136 S CA 0.621 58.973 58.200 0.254 0.000 0.942 136 S CB 0.025 63.420 63.200 0.325 0.000 0.776 136 S HN 0.191 nan 8.310 nan 0.000 0.514 137 A N 4.057 126.916 122.820 0.064 0.000 1.893 137 A HA -0.180 4.140 4.320 -0.000 0.000 0.222 137 A C 0.544 178.137 177.584 0.015 0.000 1.309 137 A CA 2.326 54.351 52.037 -0.020 0.000 0.681 137 A CB -2.131 16.851 19.000 -0.031 0.000 0.842 137 A HN 0.625 nan 8.150 nan 0.000 0.468 138 P HA -0.127 nan 4.420 nan 0.000 0.217 138 P C 1.216 178.413 177.300 -0.171 0.000 1.150 138 P CA 1.314 64.358 63.100 -0.094 0.000 0.832 138 P CB -0.289 31.311 31.700 -0.167 0.000 0.787 139 F N 1.561 121.522 119.950 0.018 0.000 2.128 139 F HA -0.069 4.457 4.527 -0.000 0.000 0.295 139 F C 2.838 178.519 175.800 -0.198 0.000 1.100 139 F CA 1.381 59.379 58.000 -0.005 0.000 1.260 139 F CB -1.166 37.896 39.000 0.104 0.000 1.009 139 F HN -0.111 nan 8.300 nan 0.000 0.476 140 R N 0.575 121.131 120.500 0.092 0.000 2.090 140 R HA -0.121 4.219 4.340 -0.000 0.000 0.228 140 R C 1.778 178.016 176.300 -0.103 0.000 1.110 140 R CA 1.451 57.548 56.100 -0.004 0.000 0.973 140 R CB -0.942 29.426 30.300 0.114 0.000 0.869 140 R HN 0.296 nan 8.270 nan 0.000 0.440 141 Q N 1.024 120.762 119.800 -0.103 0.000 2.079 141 Q HA -0.024 4.316 4.340 -0.000 0.000 0.200 141 Q C 2.367 178.282 176.000 -0.141 0.000 0.974 141 Q CA 1.750 57.488 55.803 -0.108 0.000 0.840 141 Q CB -0.143 28.543 28.738 -0.087 0.000 0.898 141 Q HN 0.530 nan 8.270 nan 0.000 0.430 142 A N 1.053 123.755 122.820 -0.198 0.000 1.898 142 A HA -0.102 4.218 4.320 -0.000 0.000 0.216 142 A C 2.290 179.710 177.584 -0.274 0.000 1.181 142 A CA 1.532 53.462 52.037 -0.180 0.000 0.620 142 A CB -0.862 18.017 19.000 -0.202 0.000 0.819 142 A HN 0.388 nan 8.150 nan 0.000 0.442 143 A N -0.544 121.885 122.820 -0.652 0.000 1.877 143 A HA -0.026 4.293 4.320 -0.000 0.000 0.216 143 A C 2.033 179.560 177.584 -0.096 0.000 1.186 143 A CA 1.740 53.500 52.037 -0.462 0.000 0.620 143 A CB -0.628 18.146 19.000 -0.377 0.000 0.822 143 A HN 0.389 nan 8.150 nan 0.000 0.443 144 L N -0.149 121.012 121.223 -0.104 0.000 2.012 144 L HA -0.150 4.190 4.340 -0.000 0.000 0.210 144 L C 2.603 179.421 176.870 -0.085 0.000 1.073 144 L CA 1.887 56.693 54.840 -0.055 0.000 0.748 144 L CB -0.948 41.080 42.059 -0.051 0.000 0.891 144 L HN 0.363 nan 8.230 nan 0.000 0.431 145 R N -1.306 119.099 120.500 -0.158 0.000 2.127 145 R HA -0.138 4.202 4.340 -0.000 0.000 0.238 145 R C 1.110 177.136 176.300 -0.457 0.000 1.134 145 R CA 1.067 56.983 56.100 -0.307 0.000 0.975 145 R CB -0.298 29.760 30.300 -0.402 0.000 0.865 145 R HN 0.539 nan 8.270 nan 0.000 0.447 146 H N 0.236 119.310 119.070 0.008 0.000 2.507 146 H HA 0.172 4.727 4.556 -0.000 0.000 0.294 146 H C -0.051 175.315 175.328 0.064 0.000 1.064 146 H CA -0.232 55.845 56.048 0.048 0.000 1.138 146 H CB 0.156 29.975 29.762 0.096 0.000 1.515 146 H HN 0.170 nan 8.280 nan 0.000 0.547 147 N N 1.002 119.747 118.700 0.076 0.000 2.727 147 N HA -0.167 4.572 4.740 -0.000 0.000 0.249 147 N C -0.497 175.092 175.510 0.131 0.000 1.048 147 N CA 0.597 53.698 53.050 0.085 0.000 0.714 147 N CB -1.056 37.477 38.487 0.076 0.000 0.959 147 N HN 0.363 nan 8.380 nan 0.000 0.544 148 I N 0.047 120.708 120.570 0.151 0.000 2.493 148 I HA 0.447 4.617 4.170 -0.000 0.000 0.298 148 I C 0.781 176.980 176.117 0.136 0.000 0.998 148 I CA -1.149 60.268 61.300 0.195 0.000 1.137 148 I CB 1.673 39.870 38.000 0.329 0.000 1.310 148 I HN 0.072 nan 8.210 nan 0.000 0.445 149 A N 8.716 131.615 122.820 0.131 0.000 2.302 149 A HA 0.556 4.875 4.320 -0.000 0.000 0.295 149 A C -2.310 175.252 177.584 -0.037 0.000 1.235 149 A CA -1.216 50.843 52.037 0.038 0.000 0.876 149 A CB -0.250 18.744 19.000 -0.009 0.000 1.133 149 A HN 0.406 nan 8.150 nan 0.000 0.533 150 P HA 0.225 nan 4.420 nan 0.000 0.286 150 P C -0.598 176.427 177.300 -0.459 0.000 1.321 150 P CA -0.064 62.897 63.100 -0.232 0.000 0.790 150 P CB 0.737 32.341 31.700 -0.161 0.000 0.897 151 I N 4.844 125.102 120.570 -0.520 0.000 2.428 151 I HA 0.325 4.494 4.170 -0.000 0.000 0.289 151 I C 0.578 176.306 176.117 -0.648 0.000 1.019 151 I CA -0.469 60.518 61.300 -0.522 0.000 1.351 151 I CB -0.364 37.325 38.000 -0.518 0.000 1.412 151 I HN 0.214 nan 8.210 nan 0.000 0.513 152 F N 5.229 125.147 119.950 -0.052 0.000 2.546 152 F HA 0.521 5.048 4.527 -0.000 0.000 0.320 152 F C 0.409 176.220 175.800 0.018 0.000 1.076 152 F CA -0.732 57.257 58.000 -0.018 0.000 0.928 152 F CB 1.499 40.510 39.000 0.018 0.000 1.189 152 F HN 0.168 nan 8.300 nan 0.000 0.465 153 I N 2.372 123.051 120.570 0.181 0.000 2.325 153 I HA 0.156 4.326 4.170 -0.000 0.000 0.291 153 I C -0.575 175.615 176.117 0.123 0.000 1.019 153 I CA -0.333 61.034 61.300 0.111 0.000 1.302 153 I CB 0.952 38.915 38.000 -0.062 0.000 1.401 153 I HN 0.512 nan 8.210 nan 0.000 0.485 154 C N 10.224 129.610 119.300 0.143 0.000 2.176 154 C HA 0.465 4.925 4.460 -0.000 0.000 0.329 154 C C -1.675 173.353 174.990 0.063 0.000 1.113 154 C CA -1.866 57.202 59.018 0.083 0.000 1.562 154 C CB -0.403 27.384 27.740 0.078 0.000 2.040 154 C HN 0.540 nan 8.230 nan 0.000 0.460 155 P HA 0.258 nan 4.420 nan 0.000 0.274 155 P C -2.101 175.187 177.300 -0.019 0.000 1.246 155 P CA -0.940 62.161 63.100 0.001 0.000 0.795 155 P CB 0.541 32.235 31.700 -0.011 0.000 1.006 156 P HA -0.109 nan 4.420 nan 0.000 0.221 156 P C 0.613 177.892 177.300 -0.036 0.000 1.150 156 P CA 1.308 64.370 63.100 -0.064 0.000 0.800 156 P CB -0.149 31.472 31.700 -0.132 0.000 0.787 157 N N -0.000 118.679 118.700 -0.034 0.000 2.378 157 N HA 0.212 4.952 4.740 -0.000 0.000 0.243 157 N C 0.094 175.598 175.510 -0.011 0.000 1.137 157 N CA -0.476 52.562 53.050 -0.021 0.000 0.862 157 N CB -0.453 38.019 38.487 -0.025 0.000 1.116 157 N HN -0.022 nan 8.380 nan 0.000 0.499 158 A N 0.513 123.330 122.820 -0.004 0.000 2.286 158 A HA 0.442 4.762 4.320 -0.000 0.000 0.286 158 A C 0.246 177.840 177.584 0.016 0.000 1.097 158 A CA -0.571 51.465 52.037 -0.002 0.000 0.821 158 A CB 0.632 19.629 19.000 -0.005 0.000 1.076 158 A HN 0.575 nan 8.150 nan 0.000 0.490 159 D N -0.399 120.007 120.400 0.009 0.000 2.654 159 D HA 0.186 4.826 4.640 -0.000 0.000 0.255 159 D C 0.079 176.399 176.300 0.033 0.000 1.101 159 D CA -0.274 53.744 54.000 0.031 0.000 1.116 159 D CB 0.872 41.677 40.800 0.009 0.000 1.348 159 D HN 0.354 nan 8.370 nan 0.000 0.609 160 D N -0.414 120.019 120.400 0.054 0.000 2.104 160 D HA -0.178 4.462 4.640 -0.000 0.000 0.194 160 D C 1.390 177.672 176.300 -0.031 0.000 0.994 160 D CA 1.504 55.543 54.000 0.064 0.000 0.830 160 D CB 0.072 40.925 40.800 0.089 0.000 0.959 160 D HN 0.309 nan 8.370 nan 0.000 0.452 161 D N -0.209 120.153 120.400 -0.064 0.000 2.123 161 D HA -0.163 4.477 4.640 -0.000 0.000 0.196 161 D C 2.169 178.372 176.300 -0.162 0.000 0.992 161 D CA 0.639 54.564 54.000 -0.126 0.000 0.833 161 D CB -0.206 40.536 40.800 -0.097 0.000 0.954 161 D HN 0.226 nan 8.370 nan 0.000 0.455 162 L N 1.270 122.424 121.223 -0.115 0.000 2.046 162 L HA -0.133 4.207 4.340 -0.000 0.000 0.208 162 L C 2.300 179.085 176.870 -0.142 0.000 1.077 162 L CA 1.300 56.061 54.840 -0.132 0.000 0.747 162 L CB -0.654 41.357 42.059 -0.079 0.000 0.896 162 L HN -0.009 nan 8.230 nan 0.000 0.432 163 L N -0.760 120.418 121.223 -0.075 0.000 2.042 163 L HA -0.234 4.106 4.340 -0.000 0.000 0.210 163 L C 2.789 179.615 176.870 -0.075 0.000 1.076 163 L CA 1.499 56.335 54.840 -0.006 0.000 0.749 163 L CB -0.490 41.644 42.059 0.125 0.000 0.893 163 L HN 0.276 nan 8.230 nan 0.000 0.432 164 R N -0.645 119.682 120.500 -0.289 0.000 2.092 164 R HA -0.144 4.196 4.340 -0.000 0.000 0.231 164 R C 2.285 178.331 176.300 -0.423 0.000 1.119 164 R CA 1.133 56.930 56.100 -0.505 0.000 0.970 164 R CB -0.290 29.647 30.300 -0.604 0.000 0.864 164 R HN 0.500 nan 8.270 nan 0.000 0.440 165 Q N 0.260 119.771 119.800 -0.481 0.000 2.046 165 Q HA -0.103 4.237 4.340 -0.000 0.000 0.200 165 Q C 2.278 177.799 176.000 -0.798 0.000 0.975 165 Q CA 1.410 56.703 55.803 -0.850 0.000 0.836 165 Q CB -0.054 28.191 28.738 -0.822 0.000 0.896 165 Q HN 0.137 nan 8.270 nan 0.000 0.428 166 V N 1.149 120.800 119.914 -0.438 0.000 2.392 166 V HA -0.313 3.807 4.120 -0.000 0.000 0.249 166 V C 2.265 178.314 176.094 -0.076 0.000 1.059 166 V CA 1.871 64.035 62.300 -0.227 0.000 1.051 166 V CB -0.971 30.809 31.823 -0.072 0.000 0.658 166 V HN 0.405 nan 8.190 nan 0.000 0.455 167 A N 0.639 123.410 122.820 -0.081 0.000 1.877 167 A HA -0.210 4.110 4.320 -0.000 0.000 0.216 167 A C 2.522 180.118 177.584 0.020 0.000 1.186 167 A CA 2.428 54.476 52.037 0.017 0.000 0.620 167 A CB -0.725 18.324 19.000 0.081 0.000 0.822 167 A HN 0.688 nan 8.150 nan 0.000 0.443 168 S N -1.880 113.778 115.700 -0.070 0.000 2.436 168 S HA -0.050 4.420 4.470 -0.000 0.000 0.228 168 S C 1.857 176.581 174.600 0.207 0.000 1.014 168 S CA 0.978 59.191 58.200 0.022 0.000 0.950 168 S CB -0.540 62.639 63.200 -0.036 0.000 0.784 168 S HN 0.495 nan 8.310 nan 0.000 0.504 169 Y N 2.739 123.021 120.300 -0.030 0.000 2.269 169 Y HA 0.371 4.921 4.550 -0.000 0.000 0.294 169 Y C 1.964 178.017 175.900 0.256 0.000 1.120 169 Y CA -0.662 57.454 58.100 0.027 0.000 1.159 169 Y CB -1.353 36.940 38.460 -0.277 0.000 1.024 169 Y HN 0.359 nan 8.280 nan 0.000 0.532 170 G N 1.302 110.378 108.800 0.460 0.000 2.569 170 G HA2 0.444 4.403 3.960 -0.000 0.000 0.249 170 G HA3 0.444 4.403 3.960 -0.000 0.000 0.249 170 G C -0.105 174.903 174.900 0.180 0.000 1.216 170 G CA -0.369 44.974 45.100 0.406 0.000 0.845 170 G HN -0.044 nan 8.290 nan 0.000 0.568 171 R N -0.508 120.034 120.500 0.070 0.000 2.774 171 R HA 0.631 4.971 4.340 -0.000 0.000 0.272 171 R C 0.795 177.044 176.300 -0.086 0.000 1.000 171 R CA -0.020 56.097 56.100 0.029 0.000 0.906 171 R CB 1.146 31.474 30.300 0.047 0.000 1.227 171 R HN 1.313 nan 8.270 nan 0.000 0.468 172 G N 0.809 109.584 108.800 -0.043 0.000 4.655 172 G HA2 -0.349 3.610 3.960 -0.000 0.000 0.220 172 G HA3 -0.349 3.610 3.960 -0.000 0.000 0.220 172 G C -0.591 174.301 174.900 -0.014 0.000 1.403 172 G CA 1.008 45.978 45.100 -0.216 0.000 0.931 172 G HN 0.827 nan 8.290 nan 0.000 0.654 173 Y N -1.806 118.398 120.300 -0.161 0.000 2.662 173 Y HA 0.656 5.206 4.550 -0.001 0.000 0.334 173 Y C -0.607 175.282 175.900 -0.017 0.000 1.185 173 Y CA -0.629 57.431 58.100 -0.066 0.000 1.074 173 Y CB 0.462 38.939 38.460 0.028 0.000 1.330 173 Y HN 0.333 nan 8.280 nan 0.000 0.458 174 T N 2.769 117.469 114.554 0.244 0.000 2.749 174 T HA 0.213 4.562 4.350 -0.000 0.000 0.287 174 T C -1.426 173.468 174.700 0.324 0.000 0.970 174 T CA -0.273 61.948 62.100 0.202 0.000 0.980 174 T CB 0.190 69.132 68.868 0.123 0.000 0.924 174 T HN 0.561 nan 8.240 nan 0.000 0.456 175 Y N 4.576 124.999 120.300 0.205 0.000 2.539 175 Y HA 0.398 4.948 4.550 -0.000 0.000 0.352 175 Y C -0.131 175.849 175.900 0.134 0.000 1.004 175 Y CA -1.024 57.212 58.100 0.225 0.000 1.278 175 Y CB -0.130 38.429 38.460 0.165 0.000 1.136 175 Y HN 0.486 nan 8.280 nan 0.000 0.528 191 L N 1.650 122.864 121.223 -0.014 0.000 2.379 191 L HA 0.597 4.936 4.340 -0.000 0.000 0.269 191 L C -2.451 174.420 176.870 0.001 0.000 1.084 191 L CA -1.673 53.171 54.840 0.007 0.000 0.802 191 L CB -0.015 42.113 42.059 0.115 0.000 1.175 191 L HN 0.070 nan 8.230 nan 0.000 0.448 192 P HA 0.062 nan 4.420 nan 0.000 0.271 192 P C 0.583 177.852 177.300 -0.051 0.000 1.220 192 P CA -0.423 62.651 63.100 -0.043 0.000 0.768 192 P CB 0.646 32.249 31.700 -0.162 0.000 0.848 193 L N 4.665 125.899 121.223 0.018 0.000 2.043 193 L HA -0.234 4.106 4.340 -0.000 0.000 0.212 193 L C 2.203 179.081 176.870 0.012 0.000 1.075 193 L CA 2.238 57.093 54.840 0.025 0.000 0.752 193 L CB -1.377 40.720 42.059 0.063 0.000 0.891 193 L HN 0.613 nan 8.230 nan 0.000 0.432 194 H N -2.942 116.149 119.070 0.035 0.000 2.456 194 H HA -0.180 4.376 4.556 -0.000 0.000 0.296 194 H C 2.223 177.572 175.328 0.035 0.000 1.079 194 H CA 1.844 57.905 56.048 0.021 0.000 1.322 194 H CB -0.817 28.956 29.762 0.020 0.000 1.388 194 H HN 0.646 nan 8.280 nan 0.000 0.538 195 H N 0.766 119.429 119.070 -0.678 0.000 2.299 195 H HA -0.095 4.461 4.556 -0.001 0.000 0.302 195 H C 1.640 176.841 175.328 -0.212 0.000 1.078 195 H CA 1.412 57.179 56.048 -0.468 0.000 1.323 195 H CB 0.210 29.714 29.762 -0.429 0.000 1.381 195 H HN 0.303 nan 8.280 nan 0.000 0.498 196 L N 1.194 122.232 121.223 -0.309 0.000 1.970 196 L HA -0.206 4.134 4.340 -0.000 0.000 0.212 196 L C 2.971 179.717 176.870 -0.206 0.000 1.071 196 L CA 1.330 56.000 54.840 -0.282 0.000 0.751 196 L CB -1.382 40.603 42.059 -0.123 0.000 0.889 196 L HN 0.394 nan 8.230 nan 0.000 0.432 197 I N -0.247 120.250 120.570 -0.121 0.000 2.113 197 I HA -0.328 3.842 4.170 -0.000 0.000 0.242 197 I C 2.503 178.549 176.117 -0.119 0.000 1.064 197 I CA 1.341 62.588 61.300 -0.089 0.000 1.320 197 I CB -0.258 37.719 38.000 -0.038 0.000 1.028 197 I HN 0.248 nan 8.210 nan 0.000 0.406 198 E N 0.672 120.803 120.200 -0.116 0.000 2.072 198 E HA -0.161 4.189 4.350 -0.000 0.000 0.191 198 E C 2.129 178.586 176.600 -0.240 0.000 0.985 198 E CA 0.959 57.283 56.400 -0.127 0.000 0.801 198 E CB -0.069 29.606 29.700 -0.041 0.000 0.750 198 E HN 0.168 nan 8.360 nan 0.000 0.452 199 K N 0.064 120.265 120.400 -0.332 0.000 2.148 199 K HA -0.016 4.304 4.320 -0.000 0.000 0.204 199 K C 2.121 178.391 176.600 -0.549 0.000 1.050 199 K CA 0.604 56.565 56.287 -0.543 0.000 0.942 199 K CB -0.291 31.884 32.500 -0.542 0.000 0.724 199 K HN 0.219 nan 8.250 nan 0.000 0.446 200 L N 0.766 121.828 121.223 -0.268 0.000 2.056 200 L HA -0.176 4.164 4.340 -0.000 0.000 0.207 200 L C 2.284 179.084 176.870 -0.116 0.000 1.078 200 L CA 1.349 56.121 54.840 -0.113 0.000 0.749 200 L CB -0.243 41.776 42.059 -0.067 0.000 0.901 200 L HN 0.125 nan 8.230 nan 0.000 0.433 201 K N -0.236 120.062 120.400 -0.170 0.000 2.097 201 K HA -0.221 4.099 4.320 -0.000 0.000 0.205 201 K C 1.975 178.426 176.600 -0.248 0.000 1.050 201 K CA 1.281 57.459 56.287 -0.181 0.000 0.938 201 K CB -0.121 32.280 32.500 -0.164 0.000 0.718 201 K HN 0.305 nan 8.250 nan 0.000 0.442 202 E N 0.412 120.441 120.200 -0.285 0.000 2.077 202 E HA -0.191 4.158 4.350 -0.000 0.000 0.193 202 E C 1.053 177.632 176.600 -0.036 0.000 0.989 202 E CA 1.152 57.390 56.400 -0.270 0.000 0.800 202 E CB 0.046 29.488 29.700 -0.430 0.000 0.746 202 E HN 0.309 nan 8.360 nan 0.000 0.452 203 Y N -0.204 120.125 120.300 0.048 0.000 2.529 203 Y HA 0.080 4.630 4.550 -0.000 0.000 0.290 203 Y C 0.034 176.083 175.900 0.248 0.000 1.177 203 Y CA 0.786 58.967 58.100 0.134 0.000 1.305 203 Y CB -0.598 37.873 38.460 0.018 0.000 1.047 203 Y HN 0.199 nan 8.280 nan 0.000 0.522 204 H N -2.280 116.843 119.070 0.088 0.000 2.862 204 H HA -0.098 4.457 4.556 -0.000 0.000 0.290 204 H C 0.813 176.169 175.328 0.047 0.000 1.211 204 H CA -0.255 55.822 56.048 0.049 0.000 1.140 204 H CB -1.609 28.185 29.762 0.052 0.000 1.341 204 H HN 0.350 nan 8.280 nan 0.000 0.392 205 A N 0.213 123.106 122.820 0.121 0.000 2.406 205 A HA 0.645 4.965 4.320 -0.000 0.000 0.243 205 A C 1.127 178.736 177.584 0.042 0.000 1.082 205 A CA 0.059 52.147 52.037 0.085 0.000 0.786 205 A CB 0.265 19.305 19.000 0.066 0.000 1.029 205 A HN 0.875 nan 8.150 nan 0.000 0.495 206 A N 1.787 124.636 122.820 0.048 0.000 2.466 206 A HA 0.508 4.828 4.320 -0.000 0.000 0.238 206 A C -2.220 175.329 177.584 -0.058 0.000 1.074 206 A CA -1.018 51.029 52.037 0.018 0.000 0.774 206 A CB -0.835 18.192 19.000 0.046 0.000 1.015 206 A HN 0.630 nan 8.150 nan 0.000 0.498 207 P HA 0.120 nan 4.420 nan 0.000 0.260 207 P C -0.366 176.793 177.300 -0.235 0.000 1.172 207 P CA 0.915 63.767 63.100 -0.412 0.000 0.760 207 P CB 0.357 31.354 31.700 -1.172 0.000 0.773 208 A N 4.774 127.502 122.820 -0.153 0.000 2.366 208 A HA 0.438 4.758 4.320 -0.000 0.000 0.272 208 A C -0.326 177.215 177.584 -0.072 0.000 1.135 208 A CA -0.309 51.698 52.037 -0.050 0.000 0.804 208 A CB -0.125 18.854 19.000 -0.034 0.000 1.064 208 A HN 0.520 nan 8.150 nan 0.000 0.499 209 L N 2.826 124.019 121.223 -0.050 0.000 2.319 209 L HA 0.282 4.622 4.340 -0.000 0.000 0.281 209 L C 0.032 176.816 176.870 -0.143 0.000 1.005 209 L CA -0.713 54.044 54.840 -0.137 0.000 0.828 209 L CB 1.697 43.551 42.059 -0.341 0.000 1.227 209 L HN 0.688 nan 8.230 nan 0.000 0.415 210 Q N 1.902 121.657 119.800 -0.076 0.000 2.286 210 Q HA 0.127 4.467 4.340 -0.000 0.000 0.265 210 Q C 0.744 176.709 176.000 -0.059 0.000 1.080 210 Q CA 0.187 55.977 55.803 -0.022 0.000 0.906 210 Q CB 1.623 30.382 28.738 0.035 0.000 1.227 210 Q HN 0.852 nan 8.270 nan 0.000 0.409 211 G N 3.574 112.333 108.800 -0.068 0.000 3.020 211 G HA2 -0.061 3.899 3.960 -0.000 0.000 0.217 211 G HA3 -0.061 3.899 3.960 -0.000 0.000 0.217 211 G C 0.081 175.096 174.900 0.190 0.000 1.144 211 G CA -0.220 44.847 45.100 -0.054 0.000 0.760 211 G HN 0.519 nan 8.290 nan 0.000 0.548 212 F N 2.313 122.313 119.950 0.083 0.000 2.467 212 F HA 0.455 4.982 4.527 -0.001 0.000 0.362 212 F C 1.323 177.170 175.800 0.078 0.000 1.090 212 F CA -0.108 57.947 58.000 0.092 0.000 1.202 212 F CB 0.973 40.023 39.000 0.082 0.000 1.113 212 F HN 0.155 nan 8.300 nan 0.000 0.541 213 G N 6.856 115.257 108.800 -0.665 0.000 2.422 213 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.301 213 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.301 213 G C 0.061 174.880 174.900 -0.135 0.000 0.981 213 G CA 0.120 44.937 45.100 -0.473 0.000 0.994 213 G HN 0.527 nan 8.290 nan 0.000 0.514 214 I N 1.680 122.240 120.570 -0.017 0.000 2.293 214 I HA 0.200 4.370 4.170 -0.000 0.000 0.299 214 I C 1.283 177.489 176.117 0.149 0.000 1.153 214 I CA 0.677 62.023 61.300 0.077 0.000 1.302 214 I CB 0.028 38.108 38.000 0.134 0.000 1.460 214 I HN 0.301 nan 8.210 nan 0.000 0.552 215 S N 2.182 117.955 115.700 0.123 0.000 2.733 215 S HA 0.235 4.705 4.470 -0.000 0.000 0.247 215 S C 0.433 175.178 174.600 0.241 0.000 1.043 215 S CA -0.419 57.910 58.200 0.216 0.000 1.066 215 S CB 0.336 63.594 63.200 0.096 0.000 1.045 215 S HN 0.537 nan 8.310 nan 0.000 0.586 216 S N 0.212 115.974 115.700 0.103 0.000 2.556 216 S HA 0.627 5.097 4.470 -0.000 0.000 0.271 216 S C -2.863 171.698 174.600 -0.064 0.000 1.135 216 S CA -1.254 56.971 58.200 0.041 0.000 0.858 216 S CB 1.599 64.822 63.200 0.038 0.000 1.114 216 S HN -0.164 nan 8.310 nan 0.000 0.468 217 P HA -0.178 nan 4.420 nan 0.000 0.216 217 P C 1.348 178.590 177.300 -0.096 0.000 1.154 217 P CA 1.556 64.559 63.100 -0.161 0.000 0.865 217 P CB 0.112 31.727 31.700 -0.140 0.000 0.789 218 E N -0.907 119.261 120.200 -0.054 0.000 2.160 218 E HA -0.252 4.098 4.350 -0.000 0.000 0.195 218 E C 2.079 178.668 176.600 -0.018 0.000 0.991 218 E CA 0.969 57.351 56.400 -0.030 0.000 0.810 218 E CB -0.259 29.433 29.700 -0.014 0.000 0.742 218 E HN 0.145 nan 8.360 nan 0.000 0.466 219 Q N -0.133 119.657 119.800 -0.016 0.000 2.079 219 Q HA -0.118 4.222 4.340 -0.000 0.000 0.200 219 Q C 2.358 178.360 176.000 0.003 0.000 0.974 219 Q CA 1.296 57.102 55.803 0.005 0.000 0.840 219 Q CB -0.161 28.586 28.738 0.016 0.000 0.898 219 Q HN 0.284 nan 8.270 nan 0.000 0.430 220 V N 1.343 121.240 119.914 -0.030 0.000 2.261 220 V HA -0.271 3.848 4.120 -0.000 0.000 0.246 220 V C 2.558 178.642 176.094 -0.016 0.000 1.047 220 V CA 2.078 64.362 62.300 -0.026 0.000 1.015 220 V CB -1.167 30.591 31.823 -0.108 0.000 0.642 220 V HN 0.432 nan 8.190 nan 0.000 0.446 221 S N 1.441 117.122 115.700 -0.032 0.000 2.370 221 S HA -0.203 4.267 4.470 -0.000 0.000 0.226 221 S C 2.133 176.731 174.600 -0.003 0.000 1.033 221 S CA 1.490 59.678 58.200 -0.020 0.000 1.011 221 S CB -0.758 62.425 63.200 -0.027 0.000 0.852 221 S HN 0.612 nan 8.310 nan 0.000 0.457 222 A N 2.538 125.359 122.820 0.003 0.000 1.883 222 A HA 0.215 4.535 4.320 -0.000 0.000 0.217 222 A C 2.602 180.200 177.584 0.023 0.000 1.186 222 A CA 2.075 54.121 52.037 0.015 0.000 0.624 222 A CB -1.632 17.381 19.000 0.022 0.000 0.822 222 A HN 0.897 nan 8.150 nan 0.000 0.444 223 A N -0.497 122.339 122.820 0.027 0.000 1.865 223 A HA -0.083 4.237 4.320 -0.000 0.000 0.217 223 A C 2.234 179.831 177.584 0.022 0.000 1.191 223 A CA 2.096 54.152 52.037 0.032 0.000 0.623 223 A CB -1.193 17.830 19.000 0.038 0.000 0.826 223 A HN 0.510 nan 8.150 nan 0.000 0.444 224 V N -0.029 119.896 119.914 0.018 0.000 2.392 224 V HA -0.266 3.854 4.120 -0.000 0.000 0.249 224 V C 2.630 178.730 176.094 0.009 0.000 1.059 224 V CA 2.287 64.595 62.300 0.014 0.000 1.051 224 V CB -0.880 30.953 31.823 0.016 0.000 0.658 224 V HN 0.605 nan 8.190 nan 0.000 0.455 225 R N 0.182 120.688 120.500 0.009 0.000 2.096 225 R HA -0.128 4.212 4.340 -0.000 0.000 0.235 225 R C 2.190 178.497 176.300 0.010 0.000 1.127 225 R CA 1.489 57.593 56.100 0.007 0.000 0.968 225 R CB -0.367 29.937 30.300 0.006 0.000 0.861 225 R HN 0.512 nan 8.270 nan 0.000 0.440 226 A N -0.610 122.221 122.820 0.019 0.000 2.172 226 A HA 0.087 4.406 4.320 -0.000 0.000 0.216 226 A C 1.385 178.981 177.584 0.019 0.000 1.154 226 A CA 1.199 53.252 52.037 0.028 0.000 0.701 226 A CB -0.192 18.832 19.000 0.041 0.000 0.789 226 A HN 0.591 nan 8.150 nan 0.000 0.465 227 G N -2.704 106.099 108.800 0.005 0.000 2.163 227 G HA2 0.167 4.127 3.960 -0.000 0.000 0.213 227 G HA3 0.167 4.127 3.960 -0.000 0.000 0.213 227 G C 0.326 175.212 174.900 -0.023 0.000 0.991 227 G CA 0.119 45.213 45.100 -0.009 0.000 0.653 227 G HN 1.519 nan 8.290 nan 0.000 0.518 228 A N 0.372 123.184 122.820 -0.013 0.000 2.401 228 A HA 0.797 5.117 4.320 -0.000 0.000 0.259 228 A C 1.618 179.184 177.584 -0.029 0.000 1.103 228 A CA 1.023 53.044 52.037 -0.026 0.000 0.789 228 A CB 0.740 19.736 19.000 -0.007 0.000 1.035 228 A HN 1.753 nan 8.150 nan 0.000 0.491 229 A N 1.850 124.628 122.820 -0.070 0.000 2.216 229 A HA 0.443 4.763 4.320 -0.000 0.000 0.214 229 A C 1.224 178.847 177.584 0.065 0.000 1.160 229 A CA 1.649 53.652 52.037 -0.057 0.000 0.725 229 A CB -0.683 18.140 19.000 -0.294 0.000 0.784 229 A HN 2.363 nan 8.150 nan 0.000 0.472 230 G N -3.131 105.693 108.800 0.039 0.000 2.333 230 G HA2 0.605 4.564 3.960 -0.000 0.000 0.288 230 G HA3 0.605 4.564 3.960 -0.000 0.000 0.288 230 G C -1.239 173.677 174.900 0.026 0.000 1.286 230 G CA -0.036 45.103 45.100 0.066 0.000 0.865 230 G HN 1.301 nan 8.290 nan 0.000 0.506 231 A N -0.765 122.085 122.820 0.050 0.000 2.486 231 A HA 0.823 5.143 4.320 -0.000 0.000 0.300 231 A C -1.049 176.532 177.584 -0.006 0.000 1.048 231 A CA -0.537 51.525 52.037 0.042 0.000 0.696 231 A CB 1.309 20.381 19.000 0.120 0.000 1.278 231 A HN 0.943 nan 8.150 nan 0.000 0.405 232 I N 1.661 122.182 120.570 -0.082 0.000 2.339 232 I HA 0.340 4.510 4.170 -0.000 0.000 0.290 232 I C 0.415 176.547 176.117 0.025 0.000 0.994 232 I CA -0.303 60.919 61.300 -0.131 0.000 1.191 232 I CB 1.978 39.818 38.000 -0.268 0.000 1.343 232 I HN 0.540 nan 8.210 nan 0.000 0.458 233 S N 4.712 120.463 115.700 0.085 0.000 2.423 233 S HA 0.488 4.957 4.470 -0.000 0.000 0.317 233 S C 0.718 175.451 174.600 0.222 0.000 1.065 233 S CA -0.416 57.934 58.200 0.251 0.000 1.111 233 S CB 0.690 64.223 63.200 0.556 0.000 0.968 233 S HN 0.812 nan 8.310 nan 0.000 0.474 234 G N 3.012 111.919 108.800 0.178 0.000 2.583 234 G HA2 -0.059 3.901 3.960 -0.000 0.000 0.215 234 G HA3 -0.059 3.901 3.960 -0.000 0.000 0.215 234 G C 1.601 176.651 174.900 0.250 0.000 1.481 234 G CA 0.574 45.787 45.100 0.189 0.000 0.948 234 G HN 0.929 nan 8.290 nan 0.000 0.511 235 S N 1.192 116.974 115.700 0.137 0.000 2.419 235 S HA 0.001 4.471 4.470 -0.000 0.000 0.235 235 S C 2.522 177.162 174.600 0.066 0.000 1.019 235 S CA 1.643 59.911 58.200 0.114 0.000 0.982 235 S CB -0.565 62.666 63.200 0.051 0.000 0.789 235 S HN 0.764 nan 8.310 nan 0.000 0.490 236 A N 2.125 124.982 122.820 0.061 0.000 1.903 236 A HA -0.094 4.226 4.320 -0.000 0.000 0.219 236 A C 2.126 179.601 177.584 -0.183 0.000 1.191 236 A CA 1.954 53.950 52.037 -0.069 0.000 0.638 236 A CB -0.926 18.117 19.000 0.071 0.000 0.823 236 A HN 0.528 nan 8.150 nan 0.000 0.451 237 I N -0.388 120.187 120.570 0.009 0.000 2.226 237 I HA -0.185 3.985 4.170 -0.000 0.000 0.245 237 I C 2.362 178.466 176.117 -0.021 0.000 1.100 237 I CA 1.137 62.443 61.300 0.010 0.000 1.374 237 I CB -0.452 37.626 38.000 0.131 0.000 1.057 237 I HN 0.140 nan 8.210 nan 0.000 0.413 238 V N 0.407 120.340 119.914 0.031 0.000 2.490 238 V HA -0.289 3.831 4.120 -0.000 0.000 0.250 238 V C 2.391 178.475 176.094 -0.017 0.000 1.061 238 V CA 1.628 63.941 62.300 0.022 0.000 1.064 238 V CB -0.921 30.954 31.823 0.088 0.000 0.670 238 V HN 0.411 nan 8.190 nan 0.000 0.461 239 K N 0.266 120.638 120.400 -0.047 0.000 1.991 239 K HA -0.126 4.194 4.320 -0.000 0.000 0.212 239 K C 2.065 178.615 176.600 -0.084 0.000 1.049 239 K CA 1.864 58.108 56.287 -0.070 0.000 0.932 239 K CB -0.405 32.031 32.500 -0.107 0.000 0.717 239 K HN 0.346 nan 8.250 nan 0.000 0.441 240 I N 1.226 121.719 120.570 -0.129 0.000 2.236 240 I HA -0.332 3.837 4.170 -0.000 0.000 0.249 240 I C 2.319 178.401 176.117 -0.058 0.000 1.102 240 I CA 1.396 62.632 61.300 -0.107 0.000 1.365 240 I CB -0.491 37.433 38.000 -0.126 0.000 1.051 240 I HN 0.191 nan 8.210 nan 0.000 0.420 241 I N 0.562 121.103 120.570 -0.048 0.000 2.142 241 I HA -0.263 3.906 4.170 -0.000 0.000 0.240 241 I C 2.549 178.651 176.117 -0.026 0.000 1.078 241 I CA 1.520 62.801 61.300 -0.032 0.000 1.343 241 I CB -0.449 37.532 38.000 -0.030 0.000 1.046 241 I HN 0.238 nan 8.210 nan 0.000 0.405 242 E N 1.001 121.186 120.200 -0.025 0.000 2.085 242 E HA -0.245 4.105 4.350 -0.000 0.000 0.194 242 E C 2.165 178.755 176.600 -0.018 0.000 0.994 242 E CA 1.243 57.633 56.400 -0.017 0.000 0.801 242 E CB -0.069 29.624 29.700 -0.012 0.000 0.743 242 E HN 0.512 nan 8.360 nan 0.000 0.453 243 K N 0.631 121.016 120.400 -0.025 0.000 2.007 243 K HA -0.057 4.263 4.320 -0.000 0.000 0.206 243 K C 1.485 178.075 176.600 -0.018 0.000 1.047 243 K CA 1.151 57.424 56.287 -0.023 0.000 0.937 243 K CB -0.105 32.376 32.500 -0.031 0.000 0.718 243 K HN -0.024 nan 8.250 nan 0.000 0.438 244 N N 1.072 119.760 118.700 -0.020 0.000 2.434 244 N HA -0.001 4.739 4.740 -0.000 0.000 0.196 244 N C 1.017 176.520 175.510 -0.011 0.000 1.183 244 N CA 0.013 53.055 53.050 -0.014 0.000 0.849 244 N CB 0.081 38.560 38.487 -0.014 0.000 0.992 244 N HN -0.012 nan 8.380 nan 0.000 0.460 245 L N 0.694 121.909 121.223 -0.012 0.000 2.137 245 L HA -0.243 4.096 4.340 -0.000 0.000 0.213 245 L C 2.005 178.871 176.870 -0.006 0.000 1.085 245 L CA 1.412 56.246 54.840 -0.009 0.000 0.760 245 L CB -0.604 41.450 42.059 -0.008 0.000 0.893 245 L HN 0.275 nan 8.230 nan 0.000 0.434 246 A N -2.613 120.203 122.820 -0.005 0.000 1.968 246 A HA -0.025 4.295 4.320 -0.000 0.000 0.217 246 A C 1.698 179.281 177.584 -0.003 0.000 1.169 246 A CA 1.197 53.232 52.037 -0.003 0.000 0.638 246 A CB -0.314 18.684 19.000 -0.003 0.000 0.812 246 A HN 0.364 nan 8.150 nan 0.000 0.446 247 S N -0.076 115.622 115.700 -0.003 0.000 2.532 247 S HA 0.414 4.884 4.470 -0.000 0.000 0.256 247 S C -1.654 172.945 174.600 -0.002 0.000 1.298 247 S CA -1.440 56.759 58.200 -0.002 0.000 1.166 247 S CB 1.140 64.339 63.200 -0.002 0.000 1.022 247 S HN 0.222 nan 8.310 nan 0.000 0.480 248 P HA -0.132 nan 4.420 nan 0.000 0.218 248 P C 1.164 178.464 177.300 -0.000 0.000 1.148 248 P CA 0.883 63.982 63.100 -0.003 0.000 0.822 248 P CB 0.323 32.022 31.700 -0.003 0.000 0.784 249 K N 0.013 120.414 120.400 0.001 0.000 2.057 249 K HA -0.103 4.217 4.320 -0.000 0.000 0.206 249 K C 2.334 178.936 176.600 0.004 0.000 1.050 249 K CA 1.403 57.692 56.287 0.003 0.000 0.935 249 K CB -0.632 31.869 32.500 0.003 0.000 0.715 249 K HN -0.001 nan 8.250 nan 0.000 0.439 250 Q N -0.539 119.263 119.800 0.003 0.000 2.378 250 Q HA -0.013 4.327 4.340 -0.000 0.000 0.205 250 Q C 1.888 177.891 176.000 0.004 0.000 0.954 250 Q CA 0.735 56.541 55.803 0.004 0.000 0.901 250 Q CB -0.081 28.658 28.738 0.002 0.000 0.981 250 Q HN 0.432 nan 8.270 nan 0.000 0.483 251 M N -0.217 119.384 119.600 0.001 0.000 2.099 251 M HA -0.164 4.316 4.480 -0.000 0.000 0.262 251 M C 1.344 177.648 176.300 0.008 0.000 1.067 251 M CA 1.153 56.453 55.300 -0.001 0.000 1.124 251 M CB 0.067 32.664 32.600 -0.006 0.000 1.353 251 M HN 0.151 nan 8.290 nan 0.000 0.410 252 L N 1.075 122.304 121.223 0.009 0.000 1.970 252 L HA -0.140 4.199 4.340 -0.000 0.000 0.212 252 L C 2.886 179.772 176.870 0.025 0.000 1.071 252 L CA 2.369 57.219 54.840 0.016 0.000 0.751 252 L CB -1.681 40.385 42.059 0.012 0.000 0.889 252 L HN 0.413 nan 8.230 nan 0.000 0.432 253 A N -1.101 121.732 122.820 0.020 0.000 1.927 253 A HA -0.309 4.011 4.320 -0.000 0.000 0.220 253 A C 2.367 179.971 177.584 0.034 0.000 1.185 253 A CA 2.200 54.252 52.037 0.023 0.000 0.639 253 A CB -0.648 18.362 19.000 0.016 0.000 0.820 253 A HN 0.530 nan 8.150 nan 0.000 0.451 254 E N -0.581 119.638 120.200 0.032 0.000 2.107 254 E HA -0.051 4.299 4.350 -0.000 0.000 0.191 254 E C 1.942 178.590 176.600 0.080 0.000 0.982 254 E CA 0.600 57.025 56.400 0.042 0.000 0.809 254 E CB -0.146 29.563 29.700 0.016 0.000 0.756 254 E HN 0.647 nan 8.360 nan 0.000 0.459 255 L N 0.362 121.629 121.223 0.073 0.000 2.046 255 L HA -0.177 4.163 4.340 -0.000 0.000 0.208 255 L C 2.688 179.648 176.870 0.150 0.000 1.077 255 L CA 1.003 55.916 54.840 0.121 0.000 0.747 255 L CB -0.359 41.748 42.059 0.079 0.000 0.896 255 L HN 0.081 nan 8.230 nan 0.000 0.432 256 R N 0.467 121.022 120.500 0.091 0.000 2.103 256 R HA -0.176 4.164 4.340 -0.000 0.000 0.234 256 R C 2.390 178.733 176.300 0.071 0.000 1.132 256 R CA 2.393 58.534 56.100 0.069 0.000 0.925 256 R CB -0.860 29.465 30.300 0.043 0.000 0.842 256 R HN 0.187 nan 8.270 nan 0.000 0.430 257 S N 0.032 115.776 115.700 0.073 0.000 2.365 257 S HA -0.170 4.300 4.470 -0.000 0.000 0.225 257 S C 1.635 176.281 174.600 0.077 0.000 1.039 257 S CA 1.440 59.676 58.200 0.060 0.000 1.033 257 S CB -0.612 62.625 63.200 0.062 0.000 0.887 257 S HN 0.427 nan 8.310 nan 0.000 0.447 258 F N 2.602 122.546 119.950 -0.010 0.000 2.075 258 F HA -0.140 4.387 4.527 -0.000 0.000 0.297 258 F C 2.184 177.955 175.800 -0.049 0.000 1.113 258 F CA 1.121 59.108 58.000 -0.022 0.000 1.218 258 F CB -0.688 38.319 39.000 0.012 0.000 0.984 258 F HN -0.026 nan 8.300 nan 0.000 0.472 259 V N -0.310 119.588 119.914 -0.026 0.000 2.343 259 V HA -0.297 3.823 4.120 -0.000 0.000 0.247 259 V C 2.474 178.451 176.094 -0.195 0.000 1.051 259 V CA 2.041 64.300 62.300 -0.069 0.000 1.036 259 V CB -1.139 30.794 31.823 0.183 0.000 0.654 259 V HN 0.374 nan 8.190 nan 0.000 0.451 260 S N 0.382 116.016 115.700 -0.110 0.000 2.370 260 S HA -0.215 4.255 4.470 -0.000 0.000 0.226 260 S C 2.217 176.704 174.600 -0.188 0.000 1.033 260 S CA 1.547 59.682 58.200 -0.107 0.000 1.011 260 S CB -0.528 62.640 63.200 -0.054 0.000 0.852 260 S HN 0.673 nan 8.310 nan 0.000 0.457 261 A N 2.033 124.707 122.820 -0.244 0.000 1.855 261 A HA -0.047 4.272 4.320 -0.000 0.000 0.215 261 A C 2.154 179.493 177.584 -0.410 0.000 1.191 261 A CA 1.450 53.325 52.037 -0.270 0.000 0.613 261 A CB -0.555 18.306 19.000 -0.233 0.000 0.829 261 A HN 0.358 nan 8.150 nan 0.000 0.442 262 M N -0.500 118.670 119.600 -0.716 0.000 2.117 262 M HA -0.116 4.364 4.480 -0.000 0.000 0.262 262 M C 2.039 177.868 176.300 -0.785 0.000 1.065 262 M CA 1.957 56.655 55.300 -1.004 0.000 1.114 262 M CB -1.115 30.285 32.600 -2.000 0.000 1.361 262 M HN 0.425 nan 8.290 nan 0.000 0.408 263 K N 0.917 120.966 120.400 -0.585 0.000 2.062 263 K HA 0.065 4.384 4.320 -0.000 0.000 0.205 263 K C 1.897 178.406 176.600 -0.151 0.000 1.051 263 K CA 1.629 57.781 56.287 -0.225 0.000 0.941 263 K CB -0.570 31.895 32.500 -0.059 0.000 0.719 263 K HN 0.194 nan 8.250 nan 0.000 0.440 264 A N 0.488 123.209 122.820 -0.166 0.000 1.972 264 A HA -0.017 4.303 4.320 -0.000 0.000 0.219 264 A C 2.224 179.744 177.584 -0.107 0.000 1.169 264 A CA 1.794 53.764 52.037 -0.111 0.000 0.635 264 A CB -0.850 18.088 19.000 -0.104 0.000 0.810 264 A HN 0.400 nan 8.150 nan 0.000 0.446 265 A N 0.024 122.753 122.820 -0.152 0.000 2.209 265 A HA 0.109 4.429 4.320 -0.000 0.000 0.212 265 A C 2.168 179.701 177.584 -0.086 0.000 1.158 265 A CA 1.614 53.576 52.037 -0.124 0.000 0.742 265 A CB -0.548 18.353 19.000 -0.165 0.000 0.790 265 A HN 0.883 nan 8.150 nan 0.000 0.472 266 S N -1.029 114.627 115.700 -0.073 0.000 2.503 266 S HA 0.180 4.649 4.470 -0.000 0.000 0.215 266 S C 0.794 175.388 174.600 -0.010 0.000 1.003 266 S CA -0.440 57.745 58.200 -0.023 0.000 0.910 266 S CB -0.053 63.154 63.200 0.012 0.000 0.790 266 S HN 0.478 nan 8.310 nan 0.000 0.514 267 R N 2.119 122.605 120.500 -0.023 0.000 2.291 267 R HA 0.614 4.954 4.340 -0.000 0.000 0.333 267 R C 0.246 176.538 176.300 -0.014 0.000 1.082 267 R CA 0.124 56.216 56.100 -0.014 0.000 0.948 267 R CB 0.559 30.846 30.300 -0.021 0.000 1.009 267 R HN 0.464 nan 8.270 nan 0.000 0.460 268 A N 0.000 122.817 122.820 -0.006 0.000 2.254 268 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 268 A CA 0.000 52.033 52.037 -0.006 0.000 0.836 268 A CB 0.000 18.999 19.000 -0.001 0.000 0.831 268 A HN 0.000 nan 8.150 nan 0.000 0.486