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 1ubs_1_A DATA FIRST_RESID 1 DATA SEQUENCE MERYENLFAQ LNDRREGAFV PFVTLGDPGI EQSLKIIDTL IDAGADALEL DATA SEQUENCE GVPFSDPLAD GPTIQNANLR AFAAGVTPAQ CFEMLALIRE KHPTIPIGLL DATA SEQUENCE MYANLVFNNG IDAFYARCEQ VGVDSVLVAD VPVEESAPFR QAALRHNIAP DATA SEQUENCE IFICPPNADD DLLRQVASYG RGYTYLLSRS XXXXXXXXXX XPLHHLIEKL 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 0.000 176.405 176.300 0.175 0.000 1.140 1 M CA 0.000 55.424 55.300 0.206 0.000 0.988 1 M CB 0.000 32.701 32.600 0.168 0.000 1.302 2 E N 2.290 122.544 120.200 0.089 0.000 2.048 2 E HA -0.208 4.142 4.350 -0.001 0.000 0.202 2 E C 1.656 178.263 176.600 0.011 0.000 1.021 2 E CA 2.012 58.445 56.400 0.055 0.000 0.825 2 E CB -0.479 29.236 29.700 0.025 0.000 0.756 2 E HN 0.440 nan 8.360 nan 0.000 0.454 3 R N -0.438 120.017 120.500 -0.075 0.000 2.133 3 R HA -0.207 4.132 4.340 -0.001 0.000 0.247 3 R C 2.210 178.360 176.300 -0.249 0.000 1.151 3 R CA 1.972 57.960 56.100 -0.188 0.000 0.971 3 R CB -0.537 29.601 30.300 -0.271 0.000 0.866 3 R HN 0.330 nan 8.270 nan 0.000 0.447 4 Y N 0.483 120.759 120.300 -0.040 0.000 2.153 4 Y HA -0.155 4.394 4.550 -0.001 0.000 0.289 4 Y C 2.397 178.255 175.900 -0.070 0.000 1.127 4 Y CA 1.113 59.144 58.100 -0.114 0.000 1.131 4 Y CB -0.515 37.996 38.460 0.085 0.000 0.995 4 Y HN 0.087 nan 8.280 nan 0.000 0.505 5 E N 0.063 120.410 120.200 0.245 0.000 2.065 5 E HA -0.277 4.073 4.350 -0.001 0.000 0.201 5 E C 1.887 178.573 176.600 0.143 0.000 1.016 5 E CA 1.660 58.196 56.400 0.225 0.000 0.818 5 E CB -0.112 29.686 29.700 0.163 0.000 0.749 5 E HN 0.412 nan 8.360 nan 0.000 0.453 6 N N 0.466 119.202 118.700 0.060 0.000 2.069 6 N HA -0.185 4.555 4.740 -0.001 0.000 0.191 6 N C 1.819 177.325 175.510 -0.007 0.000 1.031 6 N CA 0.830 53.892 53.050 0.021 0.000 0.852 6 N CB -0.522 37.958 38.487 -0.012 0.000 1.018 6 N HN 0.129 nan 8.380 nan 0.000 0.423 7 L N 0.033 121.198 121.223 -0.097 0.000 1.989 7 L HA -0.078 4.262 4.340 -0.001 0.000 0.211 7 L C 1.743 178.568 176.870 -0.075 0.000 1.071 7 L CA 1.626 56.364 54.840 -0.169 0.000 0.749 7 L CB -0.726 41.114 42.059 -0.366 0.000 0.890 7 L HN -0.033 nan 8.230 nan 0.000 0.431 8 F N 0.149 120.157 119.950 0.096 0.000 2.269 8 F HA -0.088 4.439 4.527 -0.000 0.000 0.301 8 F C 2.498 178.334 175.800 0.060 0.000 1.082 8 F CA 0.830 58.879 58.000 0.082 0.000 1.360 8 F CB -1.503 37.557 39.000 0.101 0.000 1.041 8 F HN 0.240 nan 8.300 nan 0.000 0.512 9 A N -0.407 122.538 122.820 0.207 0.000 1.872 9 A HA -0.194 4.126 4.320 -0.001 0.000 0.214 9 A C 2.145 179.787 177.584 0.097 0.000 1.187 9 A CA 1.408 53.525 52.037 0.133 0.000 0.614 9 A CB -0.719 18.339 19.000 0.097 0.000 0.826 9 A HN 0.375 nan 8.150 nan 0.000 0.442 10 Q N -0.149 119.695 119.800 0.074 0.000 2.050 10 Q HA -0.045 4.295 4.340 -0.001 0.000 0.202 10 Q C 2.054 178.093 176.000 0.064 0.000 0.980 10 Q CA 1.503 57.337 55.803 0.051 0.000 0.840 10 Q CB -0.376 28.377 28.738 0.025 0.000 0.898 10 Q HN 0.646 nan 8.270 nan 0.000 0.424 11 L N 0.929 122.205 121.223 0.089 0.000 2.081 11 L HA -0.260 4.079 4.340 -0.001 0.000 0.212 11 L C 2.371 179.295 176.870 0.090 0.000 1.080 11 L CA 1.074 55.974 54.840 0.099 0.000 0.754 11 L CB -0.672 41.482 42.059 0.159 0.000 0.893 11 L HN 0.447 nan 8.230 nan 0.000 0.433 12 N N 0.169 118.929 118.700 0.100 0.000 2.084 12 N HA -0.197 4.543 4.740 -0.001 0.000 0.190 12 N C 1.154 176.695 175.510 0.052 0.000 1.030 12 N CA 1.555 54.650 53.050 0.074 0.000 0.849 12 N CB 0.042 38.578 38.487 0.082 0.000 1.012 12 N HN 0.322 nan 8.380 nan 0.000 0.423 13 D N 0.294 120.724 120.400 0.051 0.000 2.378 13 D HA -0.082 4.558 4.640 -0.001 0.000 0.222 13 D C 0.462 176.781 176.300 0.031 0.000 0.980 13 D CA 0.781 54.803 54.000 0.037 0.000 0.907 13 D CB 0.077 40.898 40.800 0.035 0.000 0.899 13 D HN 0.438 nan 8.370 nan 0.000 0.527 14 R N -0.416 120.104 120.500 0.034 0.000 2.668 14 R HA 0.311 4.650 4.340 -0.001 0.000 0.435 14 R C -0.216 176.100 176.300 0.027 0.000 1.059 14 R CA -0.641 55.475 56.100 0.027 0.000 1.073 14 R CB -0.029 30.285 30.300 0.024 0.000 1.401 14 R HN -0.204 nan 8.270 nan 0.000 0.590 15 R N 2.741 123.259 120.500 0.030 0.000 2.137 15 R HA -0.243 4.096 4.340 -0.001 0.000 0.219 15 R C -0.620 175.696 176.300 0.027 0.000 0.736 15 R CA 1.453 57.570 56.100 0.028 0.000 0.550 15 R CB -0.945 29.366 30.300 0.019 0.000 1.568 15 R HN 0.662 nan 8.270 nan 0.000 0.549 16 E N -0.045 120.179 120.200 0.039 0.000 2.392 16 E HA 0.553 4.902 4.350 -0.001 0.000 0.279 16 E C -0.385 176.252 176.600 0.062 0.000 0.964 16 E CA -0.913 55.511 56.400 0.040 0.000 0.777 16 E CB 1.450 31.170 29.700 0.034 0.000 1.249 16 E HN 0.192 nan 8.360 nan 0.000 0.449 17 G N 0.432 109.267 108.800 0.059 0.000 2.477 17 G HA2 0.565 4.524 3.960 -0.001 0.000 0.304 17 G HA3 0.565 4.524 3.960 -0.001 0.000 0.304 17 G C -0.594 174.374 174.900 0.113 0.000 1.175 17 G CA -0.484 44.666 45.100 0.082 0.000 0.907 17 G HN 0.638 nan 8.290 nan 0.000 0.509 18 A N -0.039 122.870 122.820 0.148 0.000 2.309 18 A HA 0.600 4.920 4.320 -0.001 0.000 0.298 18 A C -1.139 176.533 177.584 0.147 0.000 1.165 18 A CA -0.490 51.633 52.037 0.143 0.000 0.821 18 A CB 0.595 19.707 19.000 0.187 0.000 1.102 18 A HN 0.704 nan 8.150 nan 0.000 0.500 19 F N 3.780 123.720 119.950 -0.018 0.000 2.361 19 F HA 0.556 5.082 4.527 -0.001 0.000 0.364 19 F C -0.763 175.019 175.800 -0.030 0.000 1.117 19 F CA -1.019 56.960 58.000 -0.036 0.000 1.071 19 F CB 1.442 40.410 39.000 -0.054 0.000 1.188 19 F HN 0.238 nan 8.300 nan 0.000 0.464 20 V N 8.612 128.012 119.914 -0.857 0.000 2.349 20 V HA 0.392 4.512 4.120 -0.001 0.000 0.284 20 V C -2.280 173.380 176.094 -0.723 0.000 1.014 20 V CA -1.813 60.096 62.300 -0.651 0.000 0.826 20 V CB 1.299 32.923 31.823 -0.332 0.000 1.009 20 V HN 0.596 nan 8.190 nan 0.000 0.431 21 P HA 0.332 nan 4.420 nan 0.000 0.278 21 P C -0.995 176.284 177.300 -0.034 0.000 1.238 21 P CA -0.307 62.646 63.100 -0.246 0.000 0.794 21 P CB 0.718 32.365 31.700 -0.089 0.000 0.955 22 F N 3.598 123.523 119.950 -0.041 0.000 2.469 22 F HA 0.656 5.182 4.527 -0.001 0.000 0.332 22 F C -1.191 174.617 175.800 0.013 0.000 1.103 22 F CA -0.755 57.248 58.000 0.005 0.000 0.979 22 F CB 1.307 40.333 39.000 0.044 0.000 1.137 22 F HN 0.143 nan 8.300 nan 0.000 0.463 23 V N 4.143 123.574 119.914 -0.804 0.000 3.147 23 V HA 0.503 4.623 4.120 -0.001 0.000 0.306 23 V C -0.948 174.714 176.094 -0.720 0.000 1.209 23 V CA -0.446 61.576 62.300 -0.463 0.000 1.023 23 V CB 2.747 34.426 31.823 -0.240 0.000 1.059 23 V HN 0.854 nan 8.190 nan 0.000 0.435 24 T N 5.536 119.924 114.554 -0.275 0.000 2.767 24 T HA 0.523 4.872 4.350 -0.001 0.000 0.288 24 T C -0.159 174.442 174.700 -0.165 0.000 0.963 24 T CA -0.116 61.880 62.100 -0.173 0.000 1.019 24 T CB 0.686 69.561 68.868 0.012 0.000 0.923 24 T HN 0.483 nan 8.240 nan 0.000 0.468 25 L N 2.727 123.846 121.223 -0.172 0.000 2.490 25 L HA 0.322 4.662 4.340 -0.001 0.000 0.274 25 L C 1.529 178.332 176.870 -0.112 0.000 1.201 25 L CA 0.422 55.178 54.840 -0.140 0.000 0.869 25 L CB 0.169 42.142 42.059 -0.143 0.000 1.123 25 L HN 1.031 nan 8.230 nan 0.000 0.484 26 G N 1.712 110.460 108.800 -0.086 0.000 2.160 26 G HA2 -0.275 3.685 3.960 -0.001 0.000 0.251 26 G HA3 -0.275 3.685 3.960 -0.001 0.000 0.251 26 G C -0.163 174.701 174.900 -0.061 0.000 1.008 26 G CA 0.258 45.319 45.100 -0.065 0.000 0.724 26 G HN 0.730 nan 8.290 nan 0.000 0.514 27 D N -0.032 120.332 120.400 -0.061 0.000 2.280 27 D HA 0.553 5.192 4.640 -0.001 0.000 0.236 27 D C -0.782 175.501 176.300 -0.029 0.000 1.082 27 D CA -2.299 51.675 54.000 -0.043 0.000 0.834 27 D CB 1.608 42.384 40.800 -0.040 0.000 1.100 27 D HN 0.076 nan 8.370 nan 0.000 0.486 28 P HA 0.273 nan 4.420 nan 0.000 0.261 28 P C 0.101 177.396 177.300 -0.008 0.000 1.268 28 P CA -0.054 63.040 63.100 -0.010 0.000 0.833 28 P CB 0.780 32.479 31.700 -0.003 0.000 1.231 29 G N -1.006 107.786 108.800 -0.013 0.000 2.576 29 G HA2 0.354 4.314 3.960 -0.001 0.000 0.290 29 G HA3 0.354 4.314 3.960 -0.001 0.000 0.290 29 G C 0.323 175.215 174.900 -0.013 0.000 1.442 29 G CA -0.606 44.490 45.100 -0.008 0.000 0.792 29 G HN -0.146 nan 8.290 nan 0.000 0.491 30 I N 0.453 121.018 120.570 -0.008 0.000 2.090 30 I HA -0.148 4.021 4.170 -0.001 0.000 0.236 30 I C 2.901 179.013 176.117 -0.008 0.000 1.064 30 I CA 1.814 63.108 61.300 -0.010 0.000 1.324 30 I CB -0.243 37.756 38.000 -0.001 0.000 1.044 30 I HN 0.676 nan 8.210 nan 0.000 0.399 31 E N 1.059 121.258 120.200 -0.002 0.000 2.077 31 E HA -0.312 4.037 4.350 -0.001 0.000 0.193 31 E C 1.957 178.556 176.600 -0.002 0.000 0.989 31 E CA 1.404 57.803 56.400 -0.000 0.000 0.800 31 E CB -0.845 28.856 29.700 0.003 0.000 0.746 31 E HN 0.461 nan 8.360 nan 0.000 0.452 32 Q N 1.019 120.818 119.800 -0.003 0.000 2.170 32 Q HA -0.066 4.274 4.340 -0.001 0.000 0.203 32 Q C 2.266 178.261 176.000 -0.009 0.000 0.976 32 Q CA 1.714 57.514 55.803 -0.004 0.000 0.858 32 Q CB -0.393 28.343 28.738 -0.003 0.000 0.907 32 Q HN 0.251 nan 8.270 nan 0.000 0.433 33 S N -0.949 114.741 115.700 -0.017 0.000 2.345 33 S HA -0.060 4.410 4.470 -0.001 0.000 0.220 33 S C 1.729 176.313 174.600 -0.026 0.000 1.031 33 S CA 1.139 59.321 58.200 -0.029 0.000 0.996 33 S CB -0.298 62.877 63.200 -0.042 0.000 0.882 33 S HN 0.499 nan 8.310 nan 0.000 0.445 34 L N 0.589 121.802 121.223 -0.016 0.000 2.046 34 L HA -0.120 4.220 4.340 -0.001 0.000 0.208 34 L C 2.644 179.517 176.870 0.005 0.000 1.077 34 L CA 1.433 56.271 54.840 -0.004 0.000 0.747 34 L CB -0.476 41.585 42.059 0.003 0.000 0.896 34 L HN 0.246 nan 8.230 nan 0.000 0.432 35 K N 0.386 120.789 120.400 0.005 0.000 2.063 35 K HA -0.141 4.178 4.320 -0.001 0.000 0.208 35 K C 1.954 178.558 176.600 0.007 0.000 1.048 35 K CA 1.395 57.688 56.287 0.010 0.000 0.928 35 K CB -0.191 32.314 32.500 0.009 0.000 0.713 35 K HN 0.176 nan 8.250 nan 0.000 0.442 36 I N 0.337 120.905 120.570 -0.003 0.000 2.226 36 I HA -0.278 3.892 4.170 -0.001 0.000 0.245 36 I C 1.938 178.047 176.117 -0.013 0.000 1.100 36 I CA 1.234 62.532 61.300 -0.004 0.000 1.374 36 I CB -0.208 37.786 38.000 -0.011 0.000 1.057 36 I HN 0.129 nan 8.210 nan 0.000 0.413 37 I N 0.445 120.997 120.570 -0.030 0.000 2.394 37 I HA -0.275 3.895 4.170 -0.001 0.000 0.251 37 I C 1.864 177.940 176.117 -0.067 0.000 1.136 37 I CA 1.170 62.435 61.300 -0.058 0.000 1.425 37 I CB -0.463 37.493 38.000 -0.072 0.000 1.079 37 I HN 0.218 nan 8.210 nan 0.000 0.425 38 D N 0.359 120.750 120.400 -0.014 0.000 2.178 38 D HA -0.116 4.523 4.640 -0.001 0.000 0.202 38 D C 2.214 178.515 176.300 0.002 0.000 0.974 38 D CA 1.288 55.298 54.000 0.018 0.000 0.841 38 D CB -0.154 40.701 40.800 0.092 0.000 0.953 38 D HN 0.257 nan 8.370 nan 0.000 0.478 39 T N 0.760 115.318 114.554 0.006 0.000 2.857 39 T HA 0.017 4.366 4.350 -0.001 0.000 0.266 39 T C 2.191 176.903 174.700 0.020 0.000 1.048 39 T CA 0.348 62.459 62.100 0.019 0.000 1.139 39 T CB -0.017 68.867 68.868 0.027 0.000 0.874 39 T HN 0.122 nan 8.240 nan 0.000 0.455 40 L N 0.386 121.615 121.223 0.010 0.000 2.056 40 L HA -0.012 4.328 4.340 -0.001 0.000 0.207 40 L C 2.470 179.343 176.870 0.004 0.000 1.078 40 L CA 1.229 56.087 54.840 0.031 0.000 0.749 40 L CB -0.583 41.483 42.059 0.013 0.000 0.901 40 L HN 0.265 nan 8.230 nan 0.000 0.433 41 I N 0.003 120.532 120.570 -0.068 0.000 2.163 41 I HA -0.300 3.870 4.170 -0.001 0.000 0.240 41 I C 2.270 178.361 176.117 -0.043 0.000 1.081 41 I CA 1.648 62.877 61.300 -0.118 0.000 1.353 41 I CB -0.406 37.391 38.000 -0.338 0.000 1.054 41 I HN 0.294 nan 8.210 nan 0.000 0.407 42 D N 1.232 121.621 120.400 -0.018 0.000 2.104 42 D HA -0.189 4.450 4.640 -0.001 0.000 0.194 42 D C 2.067 178.378 176.300 0.018 0.000 0.994 42 D CA 1.669 55.679 54.000 0.017 0.000 0.830 42 D CB 0.059 40.876 40.800 0.029 0.000 0.959 42 D HN 0.293 nan 8.370 nan 0.000 0.452 43 A N -1.266 121.568 122.820 0.023 0.000 2.121 43 A HA 0.332 4.652 4.320 -0.001 0.000 0.218 43 A C 1.855 179.455 177.584 0.027 0.000 1.154 43 A CA 1.531 53.585 52.037 0.028 0.000 0.679 43 A CB -0.296 18.732 19.000 0.046 0.000 0.795 43 A HN 0.550 nan 8.150 nan 0.000 0.458 44 G N -2.886 105.936 108.800 0.036 0.000 2.234 44 G HA2 0.259 4.218 3.960 -0.001 0.000 0.153 44 G HA3 0.259 4.218 3.960 -0.001 0.000 0.153 44 G C 0.285 175.245 174.900 0.099 0.000 1.013 44 G CA -0.028 45.100 45.100 0.048 0.000 0.712 44 G HN 1.387 nan 8.290 nan 0.000 0.491 45 A N 0.579 123.463 122.820 0.106 0.000 2.546 45 A HA 0.476 4.796 4.320 -0.001 0.000 0.243 45 A C 1.159 178.749 177.584 0.011 0.000 1.063 45 A CA 0.991 53.082 52.037 0.090 0.000 0.757 45 A CB 0.264 19.263 19.000 -0.001 0.000 0.991 45 A HN 0.213 nan 8.150 nan 0.000 0.503 46 D N 0.847 121.246 120.400 -0.002 0.000 2.305 46 D HA 0.310 4.950 4.640 -0.001 0.000 0.206 46 D C 0.739 176.983 176.300 -0.093 0.000 0.974 46 D CA 1.635 55.612 54.000 -0.038 0.000 0.871 46 D CB 0.314 41.104 40.800 -0.015 0.000 0.947 46 D HN 0.743 nan 8.370 nan 0.000 0.516 47 A N -0.225 122.531 122.820 -0.106 0.000 2.557 47 A HA 0.675 4.994 4.320 -0.001 0.000 0.292 47 A C -1.772 175.748 177.584 -0.107 0.000 1.139 47 A CA -0.623 51.353 52.037 -0.101 0.000 0.665 47 A CB 0.907 19.882 19.000 -0.042 0.000 1.285 47 A HN 0.028 nan 8.150 nan 0.000 0.433 48 L N 0.078 121.261 121.223 -0.067 0.000 2.388 48 L HA 0.751 5.090 4.340 -0.001 0.000 0.264 48 L C -0.570 176.305 176.870 0.008 0.000 0.998 48 L CA -0.493 54.306 54.840 -0.069 0.000 0.817 48 L CB 2.326 44.326 42.059 -0.098 0.000 1.338 48 L HN 0.927 nan 8.230 nan 0.000 0.414 49 E N 2.907 123.096 120.200 -0.018 0.000 2.265 49 E HA 0.625 4.974 4.350 -0.001 0.000 0.262 49 E C -1.974 174.504 176.600 -0.203 0.000 0.889 49 E CA -0.420 56.022 56.400 0.069 0.000 0.789 49 E CB 1.446 31.315 29.700 0.282 0.000 1.221 49 E HN 0.460 nan 8.360 nan 0.000 0.414 50 L N 3.239 124.350 121.223 -0.188 0.000 2.362 50 L HA 0.795 5.135 4.340 -0.001 0.000 0.271 50 L C 0.340 177.078 176.870 -0.219 0.000 1.002 50 L CA -1.162 53.453 54.840 -0.375 0.000 0.818 50 L CB 2.273 44.190 42.059 -0.237 0.000 1.298 50 L HN 0.657 nan 8.230 nan 0.000 0.420 51 G N 1.155 109.776 108.800 -0.298 0.000 2.420 51 G HA2 0.604 4.564 3.960 -0.001 0.000 0.331 51 G HA3 0.604 4.564 3.960 -0.001 0.000 0.331 51 G C -1.133 173.759 174.900 -0.013 0.000 1.168 51 G CA -0.450 44.687 45.100 0.061 0.000 0.936 51 G HN 0.266 nan 8.290 nan 0.000 0.479 52 V N 3.351 123.290 119.914 0.043 0.000 2.347 52 V HA 0.284 4.404 4.120 -0.001 0.000 0.280 52 V C -1.913 174.220 176.094 0.066 0.000 1.021 52 V CA -1.480 60.828 62.300 0.013 0.000 0.847 52 V CB 1.598 33.436 31.823 0.026 0.000 0.990 52 V HN 0.609 nan 8.190 nan 0.000 0.444 53 P HA 0.019 nan 4.420 nan 0.000 0.260 53 P C -0.959 176.450 177.300 0.182 0.000 1.172 53 P CA 0.388 63.363 63.100 -0.209 0.000 0.760 53 P CB 0.047 31.220 31.700 -0.879 0.000 0.773 54 F N 2.345 122.383 119.950 0.147 0.000 2.551 54 F HA 0.313 4.839 4.527 -0.001 0.000 0.316 54 F C 1.464 177.436 175.800 0.287 0.000 1.089 54 F CA -0.850 57.287 58.000 0.228 0.000 0.915 54 F CB 1.628 40.653 39.000 0.042 0.000 1.186 54 F HN 0.299 nan 8.300 nan 0.000 0.456 55 S N 1.467 116.890 115.700 -0.461 0.000 2.382 55 S HA -0.111 4.359 4.470 -0.001 0.000 0.228 55 S C 0.073 174.286 174.600 -0.646 0.000 1.027 55 S CA 1.509 59.370 58.200 -0.566 0.000 0.991 55 S CB -0.419 62.399 63.200 -0.636 0.000 0.823 55 S HN 0.642 nan 8.310 nan 0.000 0.469 56 D N 2.352 122.108 120.400 -1.073 0.000 2.502 56 D HA 0.319 4.959 4.640 -0.001 0.000 0.301 56 D C -2.798 173.258 176.300 -0.406 0.000 1.202 56 D CA -1.338 52.327 54.000 -0.559 0.000 0.878 56 D CB 1.337 41.864 40.800 -0.456 0.000 1.062 56 D HN 0.276 nan 8.370 nan 0.000 0.499 57 P HA 0.034 nan 4.420 nan 0.000 0.241 57 P C 0.806 178.041 177.300 -0.109 0.000 1.760 57 P CA -0.396 62.469 63.100 -0.392 0.000 1.081 57 P CB -0.027 31.619 31.700 -0.090 0.000 1.975 58 L N -1.272 119.895 121.223 -0.094 0.000 2.642 58 L HA 0.170 4.509 4.340 -0.001 0.000 0.236 58 L C 1.368 178.311 176.870 0.121 0.000 1.169 58 L CA 1.403 56.265 54.840 0.036 0.000 0.851 58 L CB -1.163 40.925 42.059 0.047 0.000 0.968 58 L HN 0.153 nan 8.230 nan 0.000 0.453 59 A N -2.322 120.634 122.820 0.227 0.000 2.551 59 A HA 0.329 4.649 4.320 -0.001 0.000 0.252 59 A C 0.313 177.971 177.584 0.123 0.000 1.199 59 A CA -0.373 51.771 52.037 0.178 0.000 0.972 59 A CB 0.028 19.140 19.000 0.187 0.000 1.153 59 A HN 0.386 nan 8.150 nan 0.000 0.559 60 D N -0.557 119.920 120.400 0.129 0.000 2.392 60 D HA 0.524 5.164 4.640 -0.001 0.000 0.246 60 D C 0.058 176.378 176.300 0.033 0.000 1.013 60 D CA 0.011 54.051 54.000 0.067 0.000 0.993 60 D CB 1.998 42.856 40.800 0.097 0.000 1.219 60 D HN 0.194 nan 8.370 nan 0.000 0.538 61 G N -0.000 108.808 108.800 0.013 0.000 2.491 61 G HA2 0.362 4.322 3.960 -0.001 0.000 0.327 61 G HA3 0.362 4.322 3.960 -0.001 0.000 0.327 61 G C -1.723 173.185 174.900 0.014 0.000 1.189 61 G CA -1.046 44.060 45.100 0.010 0.000 0.956 61 G HN 0.156 nan 8.290 nan 0.000 0.491 62 P HA -0.182 nan 4.420 nan 0.000 0.216 62 P C 1.779 179.090 177.300 0.019 0.000 1.154 62 P CA 1.898 65.006 63.100 0.014 0.000 0.865 62 P CB -0.076 31.630 31.700 0.010 0.000 0.789 63 T N 0.540 115.105 114.554 0.018 0.000 2.684 63 T HA -0.108 4.242 4.350 -0.001 0.000 0.267 63 T C 1.885 176.609 174.700 0.040 0.000 1.036 63 T CA 1.154 63.269 62.100 0.024 0.000 1.148 63 T CB -0.593 68.288 68.868 0.022 0.000 0.863 63 T HN -0.017 nan 8.240 nan 0.000 0.436 64 I N 1.553 122.145 120.570 0.037 0.000 2.439 64 I HA -0.070 4.099 4.170 -0.001 0.000 0.251 64 I C 2.473 178.630 176.117 0.067 0.000 1.139 64 I CA 1.128 62.465 61.300 0.061 0.000 1.438 64 I CB -1.318 36.691 38.000 0.015 0.000 1.085 64 I HN 0.352 nan 8.210 nan 0.000 0.427 65 Q N 0.635 120.463 119.800 0.047 0.000 2.084 65 Q HA -0.195 4.144 4.340 -0.001 0.000 0.202 65 Q C 1.918 177.948 176.000 0.051 0.000 0.978 65 Q CA 1.759 57.589 55.803 0.046 0.000 0.844 65 Q CB -0.204 28.550 28.738 0.027 0.000 0.898 65 Q HN 0.555 nan 8.270 nan 0.000 0.426 66 N N -0.041 118.684 118.700 0.042 0.000 2.331 66 N HA -0.074 4.666 4.740 -0.001 0.000 0.180 66 N C 1.490 177.024 175.510 0.040 0.000 1.019 66 N CA 0.832 53.906 53.050 0.040 0.000 0.881 66 N CB 0.000 38.505 38.487 0.029 0.000 0.972 66 N HN 0.228 nan 8.380 nan 0.000 0.435 67 A N 1.094 123.941 122.820 0.044 0.000 1.873 67 A HA -0.132 4.187 4.320 -0.001 0.000 0.215 67 A C 1.846 179.426 177.584 -0.006 0.000 1.186 67 A CA 1.396 53.454 52.037 0.035 0.000 0.616 67 A CB -0.692 18.354 19.000 0.077 0.000 0.823 67 A HN 0.337 nan 8.150 nan 0.000 0.442 68 N N -0.050 118.648 118.700 -0.003 0.000 2.166 68 N HA -0.102 4.637 4.740 -0.001 0.000 0.186 68 N C 1.660 177.132 175.510 -0.063 0.000 1.019 68 N CA 1.175 54.151 53.050 -0.124 0.000 0.856 68 N CB -0.300 38.172 38.487 -0.025 0.000 0.993 68 N HN 0.423 nan 8.380 nan 0.000 0.426 69 L N 0.908 122.192 121.223 0.101 0.000 1.989 69 L HA -0.174 4.166 4.340 -0.001 0.000 0.211 69 L C 2.510 179.453 176.870 0.122 0.000 1.071 69 L CA 1.358 56.303 54.840 0.175 0.000 0.749 69 L CB -0.396 41.728 42.059 0.109 0.000 0.890 69 L HN 0.161 nan 8.230 nan 0.000 0.431 70 R N -0.378 120.152 120.500 0.050 0.000 2.105 70 R HA -0.156 4.183 4.340 -0.001 0.000 0.239 70 R C 2.377 178.683 176.300 0.009 0.000 1.135 70 R CA 1.345 57.463 56.100 0.030 0.000 0.967 70 R CB -0.364 29.943 30.300 0.011 0.000 0.861 70 R HN 0.396 nan 8.270 nan 0.000 0.442 71 A N 0.383 123.169 122.820 -0.057 0.000 1.873 71 A HA -0.134 4.186 4.320 -0.001 0.000 0.215 71 A C 1.810 179.355 177.584 -0.065 0.000 1.186 71 A CA 1.057 53.022 52.037 -0.120 0.000 0.616 71 A CB -0.541 18.304 19.000 -0.258 0.000 0.823 71 A HN 0.174 nan 8.150 nan 0.000 0.442 72 F N 0.355 120.316 119.950 0.018 0.000 2.095 72 F HA -0.116 4.410 4.527 -0.001 0.000 0.298 72 F C 2.801 178.606 175.800 0.008 0.000 1.104 72 F CA 0.728 58.736 58.000 0.013 0.000 1.232 72 F CB -0.911 38.090 39.000 0.002 0.000 0.987 72 F HN 0.252 nan 8.300 nan 0.000 0.475 73 A N -0.610 122.337 122.820 0.211 0.000 2.121 73 A HA 0.109 4.429 4.320 -0.001 0.000 0.218 73 A C 2.247 179.879 177.584 0.080 0.000 1.154 73 A CA 1.379 53.484 52.037 0.115 0.000 0.679 73 A CB -1.021 18.028 19.000 0.082 0.000 0.795 73 A HN 0.280 nan 8.150 nan 0.000 0.458 74 A N -2.068 120.797 122.820 0.074 0.000 2.132 74 A HA 0.429 4.748 4.320 -0.001 0.000 0.213 74 A C 1.759 179.376 177.584 0.055 0.000 1.154 74 A CA 1.208 53.272 52.037 0.045 0.000 0.753 74 A CB -0.493 18.518 19.000 0.019 0.000 0.826 74 A HN 1.778 nan 8.150 nan 0.000 0.469 75 G N -1.320 107.535 108.800 0.091 0.000 2.144 75 G HA2 -0.164 3.796 3.960 -0.001 0.000 0.218 75 G HA3 -0.164 3.796 3.960 -0.001 0.000 0.218 75 G C 0.124 175.083 174.900 0.098 0.000 0.988 75 G CA -0.019 45.140 45.100 0.098 0.000 0.659 75 G HN 0.738 nan 8.290 nan 0.000 0.522 76 V N 1.782 121.743 119.914 0.079 0.000 2.655 76 V HA 0.584 4.703 4.120 -0.001 0.000 0.300 76 V C 1.075 177.231 176.094 0.104 0.000 1.044 76 V CA 0.959 63.284 62.300 0.041 0.000 1.095 76 V CB 1.161 32.958 31.823 -0.044 0.000 0.952 76 V HN 0.966 nan 8.190 nan 0.000 0.485 77 T N 2.139 116.752 114.554 0.098 0.000 2.901 77 T HA 0.501 4.850 4.350 -0.001 0.000 0.293 77 T C -2.185 172.591 174.700 0.127 0.000 1.084 77 T CA -2.015 60.174 62.100 0.148 0.000 1.008 77 T CB 2.273 71.225 68.868 0.140 0.000 1.170 77 T HN 0.323 nan 8.240 nan 0.000 0.509 78 P HA -0.075 nan 4.420 nan 0.000 0.215 78 P C 1.706 179.155 177.300 0.248 0.000 1.157 78 P CA 1.911 65.128 63.100 0.196 0.000 0.874 78 P CB -0.309 31.538 31.700 0.246 0.000 0.790 79 A N -0.536 122.417 122.820 0.221 0.000 1.908 79 A HA -0.282 4.037 4.320 -0.001 0.000 0.218 79 A C 2.283 179.969 177.584 0.171 0.000 1.181 79 A CA 1.860 54.022 52.037 0.209 0.000 0.627 79 A CB -1.466 17.612 19.000 0.129 0.000 0.818 79 A HN 0.193 nan 8.150 nan 0.000 0.445 80 Q N -1.425 118.444 119.800 0.115 0.000 2.291 80 Q HA -0.110 4.230 4.340 -0.001 0.000 0.205 80 Q C 2.124 178.152 176.000 0.046 0.000 0.970 80 Q CA 1.311 57.158 55.803 0.073 0.000 0.876 80 Q CB -0.391 28.378 28.738 0.052 0.000 0.935 80 Q HN 0.774 nan 8.270 nan 0.000 0.455 81 C N -0.651 118.670 119.300 0.035 0.000 2.453 81 C HA -0.090 4.369 4.460 -0.001 0.000 0.277 81 C C 2.105 177.020 174.990 -0.124 0.000 1.262 81 C CA 0.365 59.338 59.018 -0.075 0.000 1.718 81 C CB -0.900 26.757 27.740 -0.138 0.000 2.031 81 C HN 0.489 nan 8.230 nan 0.000 0.480 82 F N 1.564 121.518 119.950 0.007 0.000 2.269 82 F HA -0.116 4.410 4.527 -0.001 0.000 0.301 82 F C 2.303 178.095 175.800 -0.014 0.000 1.082 82 F CA 1.571 59.564 58.000 -0.012 0.000 1.360 82 F CB -0.575 38.413 39.000 -0.020 0.000 1.041 82 F HN 0.418 nan 8.300 nan 0.000 0.512 83 E N -0.366 119.917 120.200 0.138 0.000 2.072 83 E HA -0.194 4.156 4.350 -0.001 0.000 0.190 83 E C 2.201 178.824 176.600 0.038 0.000 0.982 83 E CA 1.365 57.812 56.400 0.078 0.000 0.803 83 E CB -0.286 29.448 29.700 0.058 0.000 0.755 83 E HN 0.407 nan 8.360 nan 0.000 0.453 84 M N 0.681 120.288 119.600 0.012 0.000 2.117 84 M HA -0.147 4.332 4.480 -0.001 0.000 0.262 84 M C 2.337 178.625 176.300 -0.020 0.000 1.065 84 M CA 1.327 56.620 55.300 -0.011 0.000 1.114 84 M CB -0.293 32.286 32.600 -0.035 0.000 1.361 84 M HN 0.094 nan 8.290 nan 0.000 0.408 85 L N -0.089 121.109 121.223 -0.042 0.000 2.083 85 L HA -0.170 4.169 4.340 -0.001 0.000 0.209 85 L C 2.825 179.697 176.870 0.003 0.000 1.083 85 L CA 1.141 55.952 54.840 -0.049 0.000 0.752 85 L CB -0.782 41.203 42.059 -0.123 0.000 0.899 85 L HN 0.312 nan 8.230 nan 0.000 0.433 86 A N -0.171 122.667 122.820 0.031 0.000 1.969 86 A HA -0.108 4.212 4.320 -0.001 0.000 0.218 86 A C 2.215 179.810 177.584 0.017 0.000 1.169 86 A CA 1.174 53.231 52.037 0.033 0.000 0.635 86 A CB -0.493 18.533 19.000 0.044 0.000 0.810 86 A HN 0.365 nan 8.150 nan 0.000 0.445 87 L N -0.742 120.490 121.223 0.014 0.000 2.044 87 L HA -0.117 4.223 4.340 -0.001 0.000 0.205 87 L C 2.427 179.307 176.870 0.017 0.000 1.075 87 L CA 1.061 55.906 54.840 0.008 0.000 0.747 87 L CB -0.588 41.476 42.059 0.008 0.000 0.903 87 L HN 0.328 nan 8.230 nan 0.000 0.435 88 I N -0.205 120.386 120.570 0.035 0.000 2.163 88 I HA -0.314 3.856 4.170 -0.001 0.000 0.243 88 I C 2.839 179.021 176.117 0.107 0.000 1.085 88 I CA 1.092 62.450 61.300 0.096 0.000 1.347 88 I CB -0.327 37.705 38.000 0.053 0.000 1.044 88 I HN 0.222 nan 8.210 nan 0.000 0.408 89 R N 1.375 121.903 120.500 0.047 0.000 2.091 89 R HA -0.225 4.114 4.340 -0.001 0.000 0.238 89 R C 2.026 178.326 176.300 0.001 0.000 1.136 89 R CA 1.824 57.941 56.100 0.029 0.000 0.959 89 R CB -0.636 29.672 30.300 0.013 0.000 0.856 89 R HN 0.450 nan 8.270 nan 0.000 0.437 90 E N -0.206 119.985 120.200 -0.015 0.000 2.204 90 E HA -0.145 4.204 4.350 -0.001 0.000 0.194 90 E C 1.282 177.824 176.600 -0.097 0.000 0.989 90 E CA 1.137 57.511 56.400 -0.042 0.000 0.824 90 E CB 0.146 29.828 29.700 -0.032 0.000 0.756 90 E HN 0.324 nan 8.360 nan 0.000 0.477 91 K N -0.910 119.392 120.400 -0.163 0.000 2.284 91 K HA 0.051 4.371 4.320 -0.001 0.000 0.198 91 K C 0.044 176.255 176.600 -0.648 0.000 1.048 91 K CA 0.391 56.443 56.287 -0.393 0.000 0.987 91 K CB 0.456 32.652 32.500 -0.507 0.000 0.800 91 K HN 0.159 nan 8.250 nan 0.000 0.486 92 H N 0.640 119.695 119.070 -0.026 0.000 2.716 92 H HA 0.138 4.693 4.556 -0.001 0.000 0.260 92 H C -2.177 173.128 175.328 -0.039 0.000 1.280 92 H CA -1.726 54.302 56.048 -0.032 0.000 1.506 92 H CB 1.310 31.049 29.762 -0.037 0.000 1.514 92 H HN 0.010 nan 8.280 nan 0.000 0.502 93 P HA -0.118 nan 4.420 nan 0.000 0.221 93 P C 1.408 178.704 177.300 -0.007 0.000 1.150 93 P CA 1.151 64.251 63.100 -0.001 0.000 0.800 93 P CB 0.282 31.972 31.700 -0.017 0.000 0.787 94 T N -3.884 110.671 114.554 0.001 0.000 3.015 94 T HA 0.146 4.496 4.350 -0.001 0.000 0.250 94 T C 0.992 175.652 174.700 -0.068 0.000 1.057 94 T CA -0.315 61.765 62.100 -0.033 0.000 1.066 94 T CB -0.690 68.162 68.868 -0.026 0.000 0.959 94 T HN -0.023 nan 8.240 nan 0.000 0.488 95 I N 4.000 124.541 120.570 -0.049 0.000 2.598 95 I HA 0.237 4.407 4.170 -0.001 0.000 0.284 95 I C -2.459 173.561 176.117 -0.161 0.000 1.140 95 I CA -2.573 58.664 61.300 -0.105 0.000 1.420 95 I CB 1.022 38.967 38.000 -0.092 0.000 1.387 95 I HN 0.041 nan 8.210 nan 0.000 0.553 96 P HA 0.214 nan 4.420 nan 0.000 0.271 96 P C -1.002 176.167 177.300 -0.218 0.000 1.216 96 P CA 0.239 63.081 63.100 -0.431 0.000 0.771 96 P CB 0.404 31.559 31.700 -0.908 0.000 0.864 97 I N 2.537 123.023 120.570 -0.140 0.000 2.418 97 I HA 0.520 4.689 4.170 -0.001 0.000 0.287 97 I C 0.664 176.829 176.117 0.080 0.000 1.008 97 I CA -0.440 60.845 61.300 -0.025 0.000 1.104 97 I CB 2.121 40.096 38.000 -0.042 0.000 1.264 97 I HN 0.352 nan 8.210 nan 0.000 0.438 98 G N 6.673 115.566 108.800 0.155 0.000 2.448 98 G HA2 0.782 4.742 3.960 -0.001 0.000 0.324 98 G HA3 0.782 4.742 3.960 -0.001 0.000 0.324 98 G C -1.105 173.873 174.900 0.129 0.000 1.203 98 G CA -0.549 44.687 45.100 0.227 0.000 0.954 98 G HN 0.408 nan 8.290 nan 0.000 0.480 99 L N 1.085 122.376 121.223 0.115 0.000 2.346 99 L HA 0.511 4.851 4.340 -0.001 0.000 0.274 99 L C -0.881 176.045 176.870 0.094 0.000 1.007 99 L CA -1.099 53.786 54.840 0.075 0.000 0.818 99 L CB 2.175 44.271 42.059 0.062 0.000 1.284 99 L HN 0.349 nan 8.230 nan 0.000 0.424 100 L N 4.343 125.633 121.223 0.111 0.000 2.294 100 L HA 0.602 4.942 4.340 -0.001 0.000 0.283 100 L C -0.628 176.242 176.870 -0.000 0.000 1.015 100 L CA -0.036 54.850 54.840 0.077 0.000 0.831 100 L CB 0.919 43.122 42.059 0.240 0.000 1.217 100 L HN 0.471 nan 8.230 nan 0.000 0.420 101 M N 3.963 123.482 119.600 -0.135 0.000 2.761 101 M HA 0.411 4.890 4.480 -0.001 0.000 0.305 101 M C -1.149 174.872 176.300 -0.465 0.000 1.235 101 M CA -0.425 54.760 55.300 -0.193 0.000 0.850 101 M CB 1.754 34.229 32.600 -0.209 0.000 1.744 101 M HN 0.385 nan 8.290 nan 0.000 0.480 102 Y N -0.518 119.592 120.300 -0.317 0.000 2.361 102 Y HA 0.483 5.032 4.550 -0.001 0.000 0.332 102 Y C 1.289 176.915 175.900 -0.456 0.000 1.101 102 Y CA 0.003 57.833 58.100 -0.449 0.000 1.137 102 Y CB 1.660 39.615 38.460 -0.841 0.000 1.207 102 Y HN 0.883 nan 8.280 nan 0.000 0.463 103 A N 2.442 125.115 122.820 -0.245 0.000 1.927 103 A HA -0.326 3.994 4.320 -0.001 0.000 0.220 103 A C 1.986 179.527 177.584 -0.071 0.000 1.185 103 A CA 2.562 54.492 52.037 -0.178 0.000 0.639 103 A CB -0.670 18.225 19.000 -0.174 0.000 0.820 103 A HN 0.920 nan 8.150 nan 0.000 0.451 104 N N -0.256 118.357 118.700 -0.146 0.000 2.120 104 N HA -0.065 4.675 4.740 -0.001 0.000 0.188 104 N C 1.547 177.039 175.510 -0.030 0.000 1.024 104 N CA 1.490 54.522 53.050 -0.029 0.000 0.852 104 N CB -0.323 38.182 38.487 0.029 0.000 1.003 104 N HN 0.497 nan 8.380 nan 0.000 0.424 105 L N -0.613 120.487 121.223 -0.205 0.000 2.141 105 L HA -0.094 4.246 4.340 -0.001 0.000 0.209 105 L C 1.999 178.703 176.870 -0.276 0.000 1.094 105 L CA 0.592 55.344 54.840 -0.146 0.000 0.763 105 L CB -0.318 41.655 42.059 -0.144 0.000 0.908 105 L HN 0.103 nan 8.230 nan 0.000 0.437 106 V N -0.735 118.920 119.914 -0.432 0.000 2.323 106 V HA -0.273 3.846 4.120 -0.001 0.000 0.244 106 V C 2.134 178.141 176.094 -0.144 0.000 1.041 106 V CA 1.692 63.566 62.300 -0.709 0.000 1.025 106 V CB -0.459 31.027 31.823 -0.562 0.000 0.656 106 V HN 0.318 nan 8.190 nan 0.000 0.451 107 F N 1.346 121.245 119.950 -0.085 0.000 2.325 107 F HA -0.066 4.460 4.527 -0.001 0.000 0.299 107 F C 2.140 177.936 175.800 -0.006 0.000 1.090 107 F CA 1.325 59.321 58.000 -0.007 0.000 1.392 107 F CB -0.293 38.743 39.000 0.059 0.000 1.053 107 F HN 0.200 nan 8.300 nan 0.000 0.521 108 N N 1.139 119.896 118.700 0.094 0.000 2.053 108 N HA -0.308 4.432 4.740 -0.001 0.000 0.200 108 N C 1.057 176.518 175.510 -0.081 0.000 1.041 108 N CA 2.364 55.444 53.050 0.050 0.000 0.882 108 N CB -0.616 37.919 38.487 0.080 0.000 1.080 108 N HN 0.212 nan 8.380 nan 0.000 0.481 109 N N 0.405 119.067 118.700 -0.063 0.000 2.362 109 N HA 0.197 4.936 4.740 -0.001 0.000 0.204 109 N C -0.119 175.317 175.510 -0.123 0.000 1.166 109 N CA 0.842 53.845 53.050 -0.078 0.000 0.831 109 N CB 0.230 38.701 38.487 -0.028 0.000 1.008 109 N HN 0.510 nan 8.380 nan 0.000 0.472 110 G N 0.613 109.282 108.800 -0.218 0.000 2.911 110 G HA2 -0.160 3.800 3.960 -0.001 0.000 0.686 110 G HA3 -0.160 3.800 3.960 -0.001 0.000 0.686 110 G C 0.668 175.507 174.900 -0.100 0.000 1.136 110 G CA -0.795 44.170 45.100 -0.225 0.000 0.764 110 G HN 0.105 nan 8.290 nan 0.000 0.626 111 I N 0.628 121.132 120.570 -0.109 0.000 2.142 111 I HA -0.152 4.018 4.170 -0.001 0.000 0.240 111 I C 2.487 178.723 176.117 0.199 0.000 1.078 111 I CA 1.699 63.023 61.300 0.040 0.000 1.343 111 I CB -0.186 37.746 38.000 -0.113 0.000 1.046 111 I HN 0.747 nan 8.210 nan 0.000 0.405 112 D N 0.916 121.369 120.400 0.087 0.000 2.104 112 D HA -0.193 4.446 4.640 -0.001 0.000 0.194 112 D C 2.201 178.469 176.300 -0.052 0.000 0.994 112 D CA 1.709 55.757 54.000 0.081 0.000 0.830 112 D CB 0.189 41.037 40.800 0.079 0.000 0.959 112 D HN 0.341 nan 8.370 nan 0.000 0.452 113 A N 0.370 123.161 122.820 -0.048 0.000 1.940 113 A HA -0.194 4.125 4.320 -0.001 0.000 0.219 113 A C 2.048 179.541 177.584 -0.152 0.000 1.176 113 A CA 1.104 53.077 52.037 -0.107 0.000 0.631 113 A CB -0.979 17.974 19.000 -0.079 0.000 0.814 113 A HN 0.398 nan 8.150 nan 0.000 0.446 114 F N -0.759 119.078 119.950 -0.188 0.000 2.113 114 F HA -0.154 4.372 4.527 -0.001 0.000 0.297 114 F C 2.039 177.666 175.800 -0.288 0.000 1.103 114 F CA 1.649 59.501 58.000 -0.246 0.000 1.248 114 F CB -0.438 38.427 39.000 -0.224 0.000 0.999 114 F HN 0.268 nan 8.300 nan 0.000 0.475 115 Y N 0.448 120.571 120.300 -0.296 0.000 2.352 115 Y HA -0.071 4.478 4.550 -0.001 0.000 0.292 115 Y C 2.583 178.148 175.900 -0.558 0.000 1.136 115 Y CA 1.091 58.959 58.100 -0.387 0.000 1.227 115 Y CB -1.179 37.211 38.460 -0.117 0.000 0.991 115 Y HN 0.203 nan 8.280 nan 0.000 0.545 116 A N 0.291 122.732 122.820 -0.632 0.000 1.877 116 A HA -0.252 4.067 4.320 -0.001 0.000 0.216 116 A C 2.228 179.632 177.584 -0.299 0.000 1.186 116 A CA 2.024 53.765 52.037 -0.493 0.000 0.620 116 A CB -0.659 18.130 19.000 -0.352 0.000 0.822 116 A HN 0.397 nan 8.150 nan 0.000 0.443 117 R N -0.850 119.399 120.500 -0.418 0.000 2.148 117 R HA -0.091 4.248 4.340 -0.001 0.000 0.227 117 R C 1.988 178.085 176.300 -0.339 0.000 1.103 117 R CA 1.710 57.526 56.100 -0.474 0.000 0.983 117 R CB -0.981 28.828 30.300 -0.817 0.000 0.874 117 R HN 0.538 nan 8.270 nan 0.000 0.451 118 C N 0.306 119.409 119.300 -0.328 0.000 2.436 118 C HA -0.068 4.391 4.460 -0.001 0.000 0.277 118 C C 2.453 177.440 174.990 -0.004 0.000 1.241 118 C CA 1.160 60.135 59.018 -0.072 0.000 1.721 118 C CB -0.754 26.856 27.740 -0.216 0.000 2.043 118 C HN 0.659 nan 8.230 nan 0.000 0.472 119 E N 0.290 120.478 120.200 -0.019 0.000 2.049 119 E HA -0.313 4.036 4.350 -0.001 0.000 0.198 119 E C 2.302 178.913 176.600 0.019 0.000 1.007 119 E CA 1.704 58.129 56.400 0.041 0.000 0.809 119 E CB -0.377 29.385 29.700 0.104 0.000 0.749 119 E HN 0.730 nan 8.360 nan 0.000 0.450 120 Q N 0.325 120.115 119.800 -0.017 0.000 2.135 120 Q HA -0.148 4.192 4.340 -0.001 0.000 0.204 120 Q C 2.062 178.064 176.000 0.002 0.000 0.981 120 Q CA 1.554 57.347 55.803 -0.017 0.000 0.856 120 Q CB -0.045 28.661 28.738 -0.054 0.000 0.902 120 Q HN 0.278 nan 8.270 nan 0.000 0.425 121 V N 0.134 120.064 119.914 0.026 0.000 3.306 121 V HA 0.102 4.222 4.120 -0.001 0.000 0.264 121 V C 1.000 177.123 176.094 0.049 0.000 1.149 121 V CA 1.307 63.648 62.300 0.070 0.000 1.143 121 V CB -0.017 31.921 31.823 0.192 0.000 0.767 121 V HN 0.728 nan 8.190 nan 0.000 0.476 122 G N 0.048 108.870 108.800 0.037 0.000 2.203 122 G HA2 -0.176 3.784 3.960 -0.001 0.000 0.231 122 G HA3 -0.176 3.784 3.960 -0.001 0.000 0.231 122 G C -0.015 174.895 174.900 0.017 0.000 1.058 122 G CA 0.144 45.258 45.100 0.022 0.000 0.781 122 G HN 0.399 nan 8.290 nan 0.000 0.496 123 V N 0.390 120.324 119.914 0.033 0.000 2.732 123 V HA 0.325 4.445 4.120 -0.001 0.000 0.297 123 V C 1.110 177.235 176.094 0.053 0.000 1.060 123 V CA 0.343 62.662 62.300 0.032 0.000 1.038 123 V CB 1.499 33.343 31.823 0.034 0.000 1.003 123 V HN 0.367 nan 8.190 nan 0.000 0.481 124 D N 1.202 121.638 120.400 0.059 0.000 2.379 124 D HA 0.099 4.738 4.640 -0.001 0.000 0.218 124 D C 0.597 177.048 176.300 0.252 0.000 1.006 124 D CA 0.750 54.810 54.000 0.100 0.000 0.893 124 D CB 0.875 41.618 40.800 -0.095 0.000 1.019 124 D HN 0.651 nan 8.370 nan 0.000 0.503 125 S N -0.373 115.495 115.700 0.280 0.000 2.607 125 S HA 0.619 5.088 4.470 -0.001 0.000 0.273 125 S C -0.980 173.728 174.600 0.181 0.000 1.148 125 S CA -0.787 57.556 58.200 0.240 0.000 0.833 125 S CB 2.703 66.034 63.200 0.220 0.000 1.130 125 S HN -0.149 nan 8.310 nan 0.000 0.470 126 V N 1.777 121.781 119.914 0.149 0.000 2.686 126 V HA 0.536 4.655 4.120 -0.001 0.000 0.306 126 V C -1.009 175.086 176.094 0.001 0.000 1.065 126 V CA -0.658 61.728 62.300 0.144 0.000 0.894 126 V CB 1.734 33.743 31.823 0.309 0.000 1.004 126 V HN 0.930 nan 8.190 nan 0.000 0.424 127 L N 5.538 126.730 121.223 -0.052 0.000 2.305 127 L HA 0.636 4.975 4.340 -0.001 0.000 0.284 127 L C -0.908 175.835 176.870 -0.211 0.000 1.013 127 L CA -0.564 54.167 54.840 -0.181 0.000 0.819 127 L CB 1.762 43.727 42.059 -0.157 0.000 1.227 127 L HN 0.491 nan 8.230 nan 0.000 0.417 128 V N 5.848 125.596 119.914 -0.277 0.000 2.320 128 V HA 0.209 4.328 4.120 -0.001 0.000 0.265 128 V C 1.253 177.107 176.094 -0.400 0.000 1.048 128 V CA 0.064 62.156 62.300 -0.347 0.000 0.865 128 V CB 0.820 32.413 31.823 -0.383 0.000 1.043 128 V HN 1.001 nan 8.190 nan 0.000 0.474 129 A N 4.171 126.674 122.820 -0.528 0.000 1.986 129 A HA -0.171 4.148 4.320 -0.001 0.000 0.220 129 A C 1.463 178.837 177.584 -0.351 0.000 1.171 129 A CA 2.030 53.752 52.037 -0.524 0.000 0.640 129 A CB -0.215 18.277 19.000 -0.848 0.000 0.811 129 A HN 0.905 nan 8.150 nan 0.000 0.451 130 D N -1.062 119.145 120.400 -0.322 0.000 2.643 130 D HA 0.279 4.918 4.640 -0.001 0.000 0.244 130 D C -0.499 175.694 176.300 -0.178 0.000 1.257 130 D CA -0.216 53.691 54.000 -0.154 0.000 0.831 130 D CB -0.204 40.595 40.800 -0.003 0.000 1.043 130 D HN 0.060 nan 8.370 nan 0.000 0.488 131 V N 2.748 122.521 119.914 -0.235 0.000 2.349 131 V HA 0.331 4.450 4.120 -0.001 0.000 0.284 131 V C -1.962 174.089 176.094 -0.072 0.000 1.014 131 V CA -1.334 60.822 62.300 -0.240 0.000 0.826 131 V CB 1.683 33.181 31.823 -0.543 0.000 1.009 131 V HN 0.125 nan 8.190 nan 0.000 0.431 132 P HA 0.186 nan 4.420 nan 0.000 0.274 132 P C 1.125 178.464 177.300 0.064 0.000 1.256 132 P CA -0.131 62.984 63.100 0.025 0.000 0.795 132 P CB 1.814 33.513 31.700 -0.001 0.000 1.038 133 V N 1.060 120.984 119.914 0.016 0.000 2.380 133 V HA -0.251 3.869 4.120 -0.001 0.000 0.251 133 V C 2.306 178.402 176.094 0.002 0.000 1.063 133 V CA 2.184 64.433 62.300 -0.084 0.000 1.055 133 V CB -1.165 30.518 31.823 -0.233 0.000 0.657 133 V HN 0.558 nan 8.190 nan 0.000 0.455 134 E N -0.129 120.078 120.200 0.011 0.000 2.209 134 E HA -0.153 4.196 4.350 -0.001 0.000 0.196 134 E C 1.755 178.374 176.600 0.032 0.000 0.993 134 E CA 1.033 57.446 56.400 0.022 0.000 0.819 134 E CB -0.062 29.645 29.700 0.011 0.000 0.745 134 E HN 0.565 nan 8.360 nan 0.000 0.477 135 E N -0.820 119.408 120.200 0.046 0.000 2.624 135 E HA 0.118 4.467 4.350 -0.001 0.000 0.210 135 E C 0.735 177.429 176.600 0.157 0.000 0.997 135 E CA 0.187 56.635 56.400 0.081 0.000 0.999 135 E CB 0.847 30.580 29.700 0.055 0.000 1.040 135 E HN 0.217 nan 8.360 nan 0.000 0.469 136 S N -0.340 115.448 115.700 0.148 0.000 2.501 136 S HA 0.134 4.604 4.470 -0.001 0.000 0.220 136 S C 2.118 176.887 174.600 0.282 0.000 0.997 136 S CA 0.457 58.823 58.200 0.276 0.000 0.919 136 S CB 0.218 63.635 63.200 0.363 0.000 0.778 136 S HN 0.194 nan 8.310 nan 0.000 0.523 137 A N 4.098 126.977 122.820 0.098 0.000 1.883 137 A HA -0.164 4.155 4.320 -0.001 0.000 0.222 137 A C 0.308 177.910 177.584 0.031 0.000 1.339 137 A CA 2.322 54.357 52.037 -0.003 0.000 0.692 137 A CB -2.182 16.801 19.000 -0.029 0.000 0.845 137 A HN 0.577 nan 8.150 nan 0.000 0.467 138 P HA -0.137 nan 4.420 nan 0.000 0.219 138 P C 1.122 178.305 177.300 -0.195 0.000 1.146 138 P CA 1.297 64.328 63.100 -0.115 0.000 0.808 138 P CB -0.260 31.315 31.700 -0.208 0.000 0.779 139 F N 0.601 120.580 119.950 0.049 0.000 2.187 139 F HA 0.002 4.529 4.527 -0.001 0.000 0.295 139 F C 2.623 178.345 175.800 -0.129 0.000 1.091 139 F CA 1.058 59.094 58.000 0.060 0.000 1.308 139 F CB -0.711 38.363 39.000 0.123 0.000 1.030 139 F HN -0.181 nan 8.300 nan 0.000 0.487 140 R N 0.290 120.863 120.500 0.122 0.000 2.073 140 R HA -0.079 4.260 4.340 -0.001 0.000 0.229 140 R C 1.941 178.191 176.300 -0.083 0.000 1.120 140 R CA 1.190 57.300 56.100 0.016 0.000 0.967 140 R CB -0.810 29.548 30.300 0.098 0.000 0.862 140 R HN 0.323 nan 8.270 nan 0.000 0.436 141 Q N 1.063 120.818 119.800 -0.076 0.000 2.084 141 Q HA -0.100 4.239 4.340 -0.001 0.000 0.202 141 Q C 2.355 178.294 176.000 -0.102 0.000 0.978 141 Q CA 1.659 57.413 55.803 -0.080 0.000 0.844 141 Q CB -0.265 28.434 28.738 -0.064 0.000 0.898 141 Q HN 0.446 nan 8.270 nan 0.000 0.426 142 A N 1.144 123.881 122.820 -0.139 0.000 1.930 142 A HA -0.085 4.234 4.320 -0.001 0.000 0.217 142 A C 2.304 179.785 177.584 -0.173 0.000 1.175 142 A CA 1.499 53.485 52.037 -0.086 0.000 0.627 142 A CB -0.736 18.235 19.000 -0.047 0.000 0.815 142 A HN 0.393 nan 8.150 nan 0.000 0.443 143 A N -0.147 122.330 122.820 -0.573 0.000 1.873 143 A HA -0.018 4.302 4.320 -0.001 0.000 0.215 143 A C 2.178 179.693 177.584 -0.115 0.000 1.186 143 A CA 1.441 53.167 52.037 -0.519 0.000 0.616 143 A CB -0.597 18.114 19.000 -0.482 0.000 0.823 143 A HN 0.456 nan 8.150 nan 0.000 0.442 144 L N -1.114 120.050 121.223 -0.098 0.000 2.017 144 L HA -0.173 4.167 4.340 -0.001 0.000 0.208 144 L C 2.801 179.633 176.870 -0.064 0.000 1.073 144 L CA 1.447 56.261 54.840 -0.043 0.000 0.745 144 L CB -0.528 41.512 42.059 -0.031 0.000 0.894 144 L HN 0.362 nan 8.230 nan 0.000 0.432 145 R N -0.752 119.684 120.500 -0.107 0.000 2.200 145 R HA -0.152 4.188 4.340 -0.001 0.000 0.234 145 R C 0.928 176.966 176.300 -0.435 0.000 1.127 145 R CA 1.013 56.969 56.100 -0.239 0.000 0.989 145 R CB -0.196 29.942 30.300 -0.271 0.000 0.869 145 R HN 0.503 nan 8.270 nan 0.000 0.459 146 H N -0.503 118.557 119.070 -0.018 0.000 2.581 146 H HA 0.239 4.794 4.556 -0.001 0.000 0.275 146 H C -0.300 175.044 175.328 0.028 0.000 1.126 146 H CA -0.451 55.606 56.048 0.016 0.000 1.097 146 H CB 0.354 30.149 29.762 0.055 0.000 1.626 146 H HN 0.090 nan 8.280 nan 0.000 0.565 147 N N 0.920 119.653 118.700 0.056 0.000 2.747 147 N HA -0.154 4.585 4.740 -0.001 0.000 0.249 147 N C -0.849 174.722 175.510 0.101 0.000 1.107 147 N CA 0.612 53.700 53.050 0.063 0.000 0.707 147 N CB -1.111 37.406 38.487 0.050 0.000 1.054 147 N HN 0.375 nan 8.380 nan 0.000 0.555 148 I N 0.198 120.838 120.570 0.116 0.000 2.412 148 I HA 0.451 4.621 4.170 -0.001 0.000 0.296 148 I C 0.924 177.108 176.117 0.112 0.000 0.987 148 I CA -0.961 60.432 61.300 0.154 0.000 1.180 148 I CB 1.556 39.715 38.000 0.265 0.000 1.340 148 I HN 0.054 nan 8.210 nan 0.000 0.455 149 A N 8.891 131.793 122.820 0.138 0.000 2.362 149 A HA 0.578 4.898 4.320 -0.001 0.000 0.276 149 A C -2.358 175.234 177.584 0.012 0.000 1.153 149 A CA -1.184 50.901 52.037 0.080 0.000 0.813 149 A CB -0.234 18.824 19.000 0.097 0.000 1.081 149 A HN 0.422 nan 8.150 nan 0.000 0.507 150 P HA 0.270 nan 4.420 nan 0.000 0.291 150 P C -0.581 176.501 177.300 -0.365 0.000 1.340 150 P CA -0.111 62.881 63.100 -0.180 0.000 0.799 150 P CB 0.598 32.223 31.700 -0.125 0.000 0.917 151 I N 4.629 124.930 120.570 -0.448 0.000 2.428 151 I HA 0.340 4.510 4.170 -0.001 0.000 0.289 151 I C 0.436 176.183 176.117 -0.617 0.000 1.019 151 I CA -0.406 60.614 61.300 -0.466 0.000 1.351 151 I CB -0.297 37.439 38.000 -0.441 0.000 1.412 151 I HN 0.215 nan 8.210 nan 0.000 0.513 152 F N 5.139 125.050 119.950 -0.065 0.000 2.563 152 F HA 0.527 5.053 4.527 -0.001 0.000 0.316 152 F C 0.361 176.164 175.800 0.005 0.000 1.076 152 F CA -0.675 57.306 58.000 -0.033 0.000 0.921 152 F CB 1.538 40.539 39.000 0.002 0.000 1.209 152 F HN 0.169 nan 8.300 nan 0.000 0.462 153 I N 2.139 122.807 120.570 0.163 0.000 2.396 153 I HA 0.201 4.371 4.170 -0.001 0.000 0.292 153 I C -0.578 175.617 176.117 0.129 0.000 0.999 153 I CA -0.386 60.977 61.300 0.106 0.000 1.310 153 I CB 1.118 39.069 38.000 -0.081 0.000 1.404 153 I HN 0.516 nan 8.210 nan 0.000 0.496 154 C N 9.548 128.936 119.300 0.147 0.000 2.239 154 C HA 0.526 4.985 4.460 -0.001 0.000 0.323 154 C C -2.063 172.974 174.990 0.078 0.000 1.205 154 C CA -1.844 57.228 59.018 0.091 0.000 1.584 154 C CB 0.088 27.877 27.740 0.083 0.000 2.201 154 C HN 0.504 nan 8.230 nan 0.000 0.475 155 P HA 0.336 nan 4.420 nan 0.000 0.278 155 P C -2.176 175.141 177.300 0.029 0.000 1.258 155 P CA -1.209 61.914 63.100 0.039 0.000 0.811 155 P CB 0.735 32.449 31.700 0.022 0.000 1.063 156 P HA -0.167 nan 4.420 nan 0.000 0.215 156 P C 0.812 178.121 177.300 0.015 0.000 1.153 156 P CA 1.757 64.869 63.100 0.019 0.000 0.853 156 P CB -0.488 31.223 31.700 0.019 0.000 0.788 157 N N 0.020 118.729 118.700 0.014 0.000 2.413 157 N HA 0.118 4.857 4.740 -0.001 0.000 0.207 157 N C 0.173 175.689 175.510 0.009 0.000 1.206 157 N CA -0.266 52.791 53.050 0.011 0.000 0.832 157 N CB -1.002 37.489 38.487 0.008 0.000 1.037 157 N HN 0.033 nan 8.380 nan 0.000 0.467 158 A N 0.699 123.525 122.820 0.009 0.000 2.477 158 A HA 0.316 4.635 4.320 -0.001 0.000 0.246 158 A C 0.335 177.921 177.584 0.005 0.000 1.078 158 A CA -0.392 51.646 52.037 0.002 0.000 0.770 158 A CB 0.152 19.153 19.000 0.002 0.000 1.011 158 A HN 0.614 nan 8.150 nan 0.000 0.494 159 D N 0.832 121.229 120.400 -0.006 0.000 2.588 159 D HA 0.206 4.845 4.640 -0.001 0.000 0.268 159 D C 0.409 176.704 176.300 -0.009 0.000 1.176 159 D CA -0.272 53.728 54.000 0.001 0.000 1.080 159 D CB 0.218 41.016 40.800 -0.004 0.000 1.186 159 D HN 0.358 nan 8.370 nan 0.000 0.619 160 D N -1.082 119.317 120.400 -0.002 0.000 2.103 160 D HA -0.126 4.514 4.640 -0.001 0.000 0.199 160 D C 1.111 177.346 176.300 -0.108 0.000 0.978 160 D CA 1.124 55.117 54.000 -0.012 0.000 0.829 160 D CB -0.031 40.788 40.800 0.031 0.000 0.981 160 D HN 0.324 nan 8.370 nan 0.000 0.464 161 D N -0.516 119.824 120.400 -0.100 0.000 2.133 161 D HA -0.154 4.485 4.640 -0.001 0.000 0.195 161 D C 1.852 178.047 176.300 -0.173 0.000 0.997 161 D CA 0.597 54.514 54.000 -0.138 0.000 0.840 161 D CB -0.189 40.556 40.800 -0.092 0.000 0.947 161 D HN 0.186 nan 8.370 nan 0.000 0.452 162 L N 0.112 121.257 121.223 -0.130 0.000 2.056 162 L HA -0.034 4.305 4.340 -0.001 0.000 0.207 162 L C 1.961 178.731 176.870 -0.167 0.000 1.078 162 L CA 1.308 56.067 54.840 -0.136 0.000 0.749 162 L CB -0.398 41.612 42.059 -0.081 0.000 0.901 162 L HN 0.089 nan 8.230 nan 0.000 0.433 163 L N -0.834 120.308 121.223 -0.135 0.000 2.042 163 L HA -0.276 4.064 4.340 -0.001 0.000 0.210 163 L C 2.805 179.531 176.870 -0.240 0.000 1.076 163 L CA 1.495 56.271 54.840 -0.106 0.000 0.749 163 L CB -0.403 41.661 42.059 0.009 0.000 0.893 163 L HN 0.262 nan 8.230 nan 0.000 0.432 164 R N -0.389 119.847 120.500 -0.440 0.000 2.070 164 R HA -0.188 4.152 4.340 -0.001 0.000 0.233 164 R C 2.385 178.402 176.300 -0.471 0.000 1.137 164 R CA 1.635 57.365 56.100 -0.616 0.000 0.945 164 R CB -0.187 29.760 30.300 -0.589 0.000 0.845 164 R HN 0.390 nan 8.270 nan 0.000 0.430 165 Q N -0.781 118.744 119.800 -0.460 0.000 2.046 165 Q HA -0.122 4.217 4.340 -0.001 0.000 0.200 165 Q C 2.100 177.710 176.000 -0.650 0.000 0.975 165 Q CA 1.695 57.088 55.803 -0.683 0.000 0.836 165 Q CB -0.020 28.405 28.738 -0.522 0.000 0.896 165 Q HN 0.167 nan 8.270 nan 0.000 0.428 166 V N 1.051 120.734 119.914 -0.386 0.000 2.392 166 V HA -0.306 3.814 4.120 -0.001 0.000 0.249 166 V C 2.227 178.246 176.094 -0.126 0.000 1.059 166 V CA 1.846 64.003 62.300 -0.238 0.000 1.051 166 V CB -0.991 30.768 31.823 -0.107 0.000 0.658 166 V HN 0.415 nan 8.190 nan 0.000 0.455 167 A N -0.698 122.039 122.820 -0.138 0.000 1.873 167 A HA -0.192 4.128 4.320 -0.001 0.000 0.215 167 A C 2.488 180.040 177.584 -0.053 0.000 1.186 167 A CA 2.217 54.227 52.037 -0.045 0.000 0.616 167 A CB -0.658 18.345 19.000 0.006 0.000 0.823 167 A HN 0.491 nan 8.150 nan 0.000 0.442 168 S N -1.546 114.043 115.700 -0.185 0.000 2.406 168 S HA -0.051 4.419 4.470 -0.001 0.000 0.228 168 S C 1.633 176.235 174.600 0.004 0.000 1.020 168 S CA 1.207 59.309 58.200 -0.164 0.000 0.965 168 S CB -0.352 62.622 63.200 -0.376 0.000 0.798 168 S HN 0.672 nan 8.310 nan 0.000 0.488 169 Y N 0.956 121.236 120.300 -0.033 0.000 2.503 169 Y HA 0.383 4.933 4.550 -0.000 0.000 0.277 169 Y C 1.630 177.671 175.900 0.234 0.000 1.102 169 Y CA -0.861 57.261 58.100 0.035 0.000 1.261 169 Y CB -0.997 37.371 38.460 -0.154 0.000 1.096 169 Y HN 0.146 nan 8.280 nan 0.000 0.546 170 G N 1.083 110.121 108.800 0.397 0.000 2.537 170 G HA2 0.576 4.535 3.960 -0.001 0.000 0.273 170 G HA3 0.576 4.535 3.960 -0.001 0.000 0.273 170 G C -0.064 174.948 174.900 0.186 0.000 1.189 170 G CA -0.479 44.859 45.100 0.398 0.000 0.881 170 G HN -0.059 nan 8.290 nan 0.000 0.535 171 R N -0.858 119.698 120.500 0.094 0.000 2.752 171 R HA 0.616 4.955 4.340 -0.001 0.000 0.271 171 R C 0.683 176.966 176.300 -0.029 0.000 1.026 171 R CA -0.086 56.051 56.100 0.062 0.000 0.901 171 R CB 1.046 31.398 30.300 0.085 0.000 1.243 171 R HN 1.387 nan 8.270 nan 0.000 0.463 172 G N 0.565 109.381 108.800 0.027 0.000 5.452 172 G HA2 -0.358 3.602 3.960 -0.001 0.000 0.310 172 G HA3 -0.358 3.602 3.960 -0.001 0.000 0.310 172 G C -0.614 174.293 174.900 0.011 0.000 1.392 172 G CA 1.039 46.070 45.100 -0.114 0.000 0.942 172 G HN 0.833 nan 8.290 nan 0.000 0.776 173 Y N -1.445 118.765 120.300 -0.150 0.000 2.656 173 Y HA 0.728 5.277 4.550 -0.001 0.000 0.334 173 Y C -0.418 175.476 175.900 -0.010 0.000 1.179 173 Y CA -0.589 57.477 58.100 -0.058 0.000 1.050 173 Y CB 0.655 39.107 38.460 -0.012 0.000 1.308 173 Y HN 0.353 nan 8.280 nan 0.000 0.456 174 T N 2.592 117.282 114.554 0.226 0.000 2.799 174 T HA 0.210 4.560 4.350 -0.001 0.000 0.286 174 T C -1.536 173.364 174.700 0.334 0.000 0.973 174 T CA -0.231 61.981 62.100 0.186 0.000 1.035 174 T CB 0.244 69.183 68.868 0.117 0.000 0.932 174 T HN 0.564 nan 8.240 nan 0.000 0.469 175 Y N 4.219 124.625 120.300 0.176 0.000 2.425 175 Y HA 0.465 5.014 4.550 -0.001 0.000 0.347 175 Y C -0.724 175.245 175.900 0.115 0.000 0.976 175 Y CA -1.461 56.768 58.100 0.215 0.000 1.190 175 Y CB 0.161 38.725 38.460 0.174 0.000 1.136 175 Y HN 0.412 nan 8.280 nan 0.000 0.517 176 L N 7.221 128.533 121.223 0.149 0.000 2.276 176 L HA 0.412 4.751 4.340 -0.001 0.000 0.286 176 L C -0.940 176.019 176.870 0.149 0.000 1.061 176 L CA -0.225 54.688 54.840 0.122 0.000 0.807 176 L CB 0.855 42.932 42.059 0.030 0.000 1.177 176 L HN 0.714 nan 8.230 nan 0.000 0.429 177 L N 2.929 124.259 121.223 0.178 0.000 2.298 177 L HA 0.740 5.080 4.340 -0.001 0.000 0.268 177 L C -0.457 176.461 176.870 0.080 0.000 1.010 177 L CA 0.002 54.939 54.840 0.162 0.000 0.812 177 L CB 2.197 44.360 42.059 0.173 0.000 1.331 177 L HN 0.593 nan 8.230 nan 0.000 0.450 178 S N 0.757 116.499 115.700 0.070 0.000 2.689 178 S HA 0.494 4.964 4.470 -0.001 0.000 0.274 178 S C -1.447 173.177 174.600 0.041 0.000 1.176 178 S CA -0.583 57.642 58.200 0.042 0.000 1.014 178 S CB 1.367 64.587 63.200 0.032 0.000 1.071 178 S HN 0.479 nan 8.310 nan 0.000 0.478 179 R N 2.108 122.626 120.500 0.030 0.000 2.255 179 R HA 0.636 4.975 4.340 -0.001 0.000 0.326 179 R C 0.250 176.562 176.300 0.020 0.000 0.986 179 R CA -0.051 56.063 56.100 0.025 0.000 0.847 179 R CB 1.001 31.312 30.300 0.020 0.000 1.111 179 R HN 0.540 nan 8.270 nan 0.000 0.452 193 L N 0.525 121.513 121.223 -0.392 0.000 2.079 193 L HA -0.229 4.111 4.340 -0.001 0.000 0.210 193 L C 1.858 178.590 176.870 -0.231 0.000 1.081 193 L CA 1.675 56.350 54.840 -0.274 0.000 0.752 193 L CB -0.852 41.065 42.059 -0.237 0.000 0.896 193 L HN 0.581 nan 8.230 nan 0.000 0.433 194 H N -3.033 116.064 119.070 0.045 0.000 2.489 194 H HA -0.166 4.389 4.556 -0.000 0.000 0.293 194 H C 2.090 177.452 175.328 0.057 0.000 1.066 194 H CA 1.391 57.459 56.048 0.034 0.000 1.305 194 H CB -0.373 29.405 29.762 0.027 0.000 1.386 194 H HN 0.421 nan 8.280 nan 0.000 0.551 195 H N 0.122 119.188 119.070 -0.007 0.000 2.431 195 H HA 0.018 4.573 4.556 -0.001 0.000 0.295 195 H C 2.006 177.312 175.328 -0.037 0.000 1.038 195 H CA 0.366 56.408 56.048 -0.011 0.000 1.360 195 H CB -0.115 29.641 29.762 -0.010 0.000 1.433 195 H HN 0.192 nan 8.280 nan 0.000 0.536 196 L N 0.953 122.105 121.223 -0.119 0.000 1.961 196 L HA -0.150 4.190 4.340 -0.001 0.000 0.210 196 L C 2.237 179.026 176.870 -0.136 0.000 1.072 196 L CA 1.511 56.255 54.840 -0.160 0.000 0.749 196 L CB -1.194 40.819 42.059 -0.077 0.000 0.889 196 L HN 0.428 nan 8.230 nan 0.000 0.432 197 I N -0.409 120.113 120.570 -0.080 0.000 2.236 197 I HA -0.357 3.813 4.170 -0.001 0.000 0.249 197 I C 2.489 178.554 176.117 -0.087 0.000 1.102 197 I CA 1.635 62.898 61.300 -0.061 0.000 1.365 197 I CB -0.694 37.291 38.000 -0.026 0.000 1.051 197 I HN 0.514 nan 8.210 nan 0.000 0.420 198 E N 1.043 121.186 120.200 -0.094 0.000 2.028 198 E HA -0.224 4.125 4.350 -0.001 0.000 0.191 198 E C 2.205 178.674 176.600 -0.220 0.000 0.988 198 E CA 1.042 57.373 56.400 -0.115 0.000 0.799 198 E CB 0.155 29.826 29.700 -0.047 0.000 0.755 198 E HN 0.216 nan 8.360 nan 0.000 0.447 199 K N 0.589 120.807 120.400 -0.304 0.000 2.097 199 K HA -0.088 4.232 4.320 -0.001 0.000 0.205 199 K C 2.268 178.682 176.600 -0.310 0.000 1.050 199 K CA 0.614 56.655 56.287 -0.411 0.000 0.938 199 K CB -0.342 31.909 32.500 -0.415 0.000 0.718 199 K HN 0.244 nan 8.250 nan 0.000 0.442 200 L N 0.699 121.831 121.223 -0.151 0.000 2.017 200 L HA -0.199 4.141 4.340 -0.001 0.000 0.208 200 L C 2.385 179.186 176.870 -0.116 0.000 1.073 200 L CA 1.409 56.215 54.840 -0.056 0.000 0.745 200 L CB -0.313 41.723 42.059 -0.038 0.000 0.894 200 L HN 0.142 nan 8.230 nan 0.000 0.432 201 K N -0.128 120.175 120.400 -0.161 0.000 2.063 201 K HA -0.260 4.059 4.320 -0.001 0.000 0.208 201 K C 2.003 178.403 176.600 -0.332 0.000 1.048 201 K CA 1.706 57.886 56.287 -0.180 0.000 0.928 201 K CB -0.155 32.265 32.500 -0.132 0.000 0.713 201 K HN 0.331 nan 8.250 nan 0.000 0.442 202 E N 0.160 120.125 120.200 -0.391 0.000 2.110 202 E HA -0.194 4.155 4.350 -0.001 0.000 0.193 202 E C 1.098 177.323 176.600 -0.625 0.000 0.988 202 E CA 1.173 57.263 56.400 -0.517 0.000 0.804 202 E CB 0.048 29.381 29.700 -0.611 0.000 0.745 202 E HN 0.343 nan 8.360 nan 0.000 0.458 203 Y N -0.606 119.487 120.300 -0.344 0.000 2.466 203 Y HA 0.122 4.672 4.550 -0.000 0.000 0.272 203 Y C 0.118 175.879 175.900 -0.231 0.000 1.169 203 Y CA 0.652 58.601 58.100 -0.251 0.000 1.285 203 Y CB 0.195 38.569 38.460 -0.143 0.000 1.078 203 Y HN 0.155 nan 8.280 nan 0.000 0.523 204 H N -2.167 116.949 119.070 0.078 0.000 2.976 204 H HA -0.105 4.450 4.556 -0.001 0.000 0.273 204 H C 0.679 176.033 175.328 0.042 0.000 1.259 204 H CA 0.168 56.242 56.048 0.043 0.000 1.122 204 H CB -1.499 28.288 29.762 0.042 0.000 1.298 204 H HN 0.321 nan 8.280 nan 0.000 0.379 205 A N 0.426 123.285 122.820 0.064 0.000 2.425 205 A HA 0.639 4.958 4.320 -0.001 0.000 0.242 205 A C 1.106 178.720 177.584 0.050 0.000 1.077 205 A CA 0.310 52.383 52.037 0.059 0.000 0.781 205 A CB 0.413 19.437 19.000 0.039 0.000 1.020 205 A HN 0.682 nan 8.150 nan 0.000 0.494 206 A N 2.407 125.261 122.820 0.057 0.000 2.492 206 A HA 0.487 4.806 4.320 -0.001 0.000 0.236 206 A C -2.147 175.429 177.584 -0.013 0.000 1.078 206 A CA -0.850 51.214 52.037 0.045 0.000 0.773 206 A CB -0.887 18.152 19.000 0.065 0.000 1.023 206 A HN 0.651 nan 8.150 nan 0.000 0.504 207 P HA 0.137 nan 4.420 nan 0.000 0.263 207 P C -0.413 176.798 177.300 -0.149 0.000 1.168 207 P CA 0.917 63.846 63.100 -0.286 0.000 0.759 207 P CB 0.328 31.508 31.700 -0.868 0.000 0.782 208 A N 4.554 127.299 122.820 -0.125 0.000 2.328 208 A HA 0.492 4.812 4.320 -0.001 0.000 0.284 208 A C -0.375 177.156 177.584 -0.088 0.000 1.160 208 A CA -0.435 51.575 52.037 -0.046 0.000 0.818 208 A CB -0.007 18.970 19.000 -0.039 0.000 1.087 208 A HN 0.498 nan 8.150 nan 0.000 0.504 209 L N 2.769 123.945 121.223 -0.078 0.000 2.325 209 L HA 0.299 4.638 4.340 -0.001 0.000 0.281 209 L C -0.095 176.659 176.870 -0.194 0.000 1.004 209 L CA -0.769 53.957 54.840 -0.189 0.000 0.823 209 L CB 1.682 43.500 42.059 -0.401 0.000 1.236 209 L HN 0.688 nan 8.230 nan 0.000 0.415 210 Q N 1.675 121.391 119.800 -0.140 0.000 2.293 210 Q HA 0.190 4.529 4.340 -0.001 0.000 0.263 210 Q C 0.639 176.538 176.000 -0.168 0.000 1.002 210 Q CA 0.215 55.953 55.803 -0.107 0.000 0.910 210 Q CB 1.713 30.425 28.738 -0.043 0.000 1.185 210 Q HN 0.862 nan 8.270 nan 0.000 0.401 211 G N 2.025 110.707 108.800 -0.196 0.000 2.848 211 G HA2 0.051 4.011 3.960 -0.001 0.000 0.213 211 G HA3 0.051 4.011 3.960 -0.001 0.000 0.213 211 G C 1.269 176.173 174.900 0.007 0.000 1.101 211 G CA 0.462 45.435 45.100 -0.211 0.000 0.778 211 G HN 0.625 nan 8.290 nan 0.000 0.536 212 F N 1.420 121.392 119.950 0.037 0.000 2.280 212 F HA 0.169 4.695 4.527 -0.001 0.000 0.302 212 F C 1.759 177.595 175.800 0.060 0.000 1.247 212 F CA 1.440 59.476 58.000 0.060 0.000 1.277 212 F CB -0.942 38.083 39.000 0.041 0.000 0.903 212 F HN 0.602 nan 8.300 nan 0.000 0.576 213 G N 0.328 109.160 108.800 0.055 0.000 3.703 213 G HA2 0.511 4.470 3.960 -0.001 0.000 0.311 213 G HA3 0.511 4.470 3.960 -0.001 0.000 0.311 213 G C -0.853 174.095 174.900 0.079 0.000 1.430 213 G CA -0.076 45.063 45.100 0.065 0.000 0.785 213 G HN 0.612 nan 8.290 nan 0.000 0.491 214 I N 1.677 122.308 120.570 0.102 0.000 2.312 214 I HA 0.327 4.497 4.170 -0.001 0.000 0.291 214 I C 0.498 176.734 176.117 0.199 0.000 1.031 214 I CA -0.212 61.170 61.300 0.136 0.000 1.293 214 I CB 0.879 38.969 38.000 0.151 0.000 1.403 214 I HN 0.285 nan 8.210 nan 0.000 0.484 215 S N 2.811 118.625 115.700 0.188 0.000 2.733 215 S HA 0.099 4.569 4.470 -0.001 0.000 0.270 215 S C 0.346 175.111 174.600 0.275 0.000 1.062 215 S CA -0.436 57.929 58.200 0.275 0.000 1.256 215 S CB 0.537 63.839 63.200 0.171 0.000 1.187 215 S HN 0.718 nan 8.310 nan 0.000 0.666 216 S N 0.789 116.568 115.700 0.132 0.000 2.541 216 S HA 0.597 5.066 4.470 -0.001 0.000 0.280 216 S C -2.906 171.672 174.600 -0.037 0.000 1.112 216 S CA -1.321 56.912 58.200 0.054 0.000 0.925 216 S CB 2.097 65.329 63.200 0.053 0.000 1.067 216 S HN -0.212 nan 8.310 nan 0.000 0.479 217 P HA -0.176 nan 4.420 nan 0.000 0.217 217 P C 1.484 178.738 177.300 -0.078 0.000 1.148 217 P CA 1.194 64.206 63.100 -0.147 0.000 0.834 217 P CB 0.117 31.720 31.700 -0.162 0.000 0.783 218 E N -0.133 120.042 120.200 -0.041 0.000 2.086 218 E HA -0.250 4.099 4.350 -0.001 0.000 0.200 218 E C 1.973 178.569 176.600 -0.007 0.000 1.012 218 E CA 1.621 58.010 56.400 -0.018 0.000 0.812 218 E CB -0.400 29.299 29.700 -0.002 0.000 0.743 218 E HN 0.430 nan 8.360 nan 0.000 0.453 219 Q N -0.312 119.490 119.800 0.003 0.000 2.172 219 Q HA -0.064 4.276 4.340 -0.001 0.000 0.200 219 Q C 2.363 178.373 176.000 0.017 0.000 0.964 219 Q CA 1.040 56.855 55.803 0.020 0.000 0.855 219 Q CB 0.006 28.767 28.738 0.039 0.000 0.918 219 Q HN 0.085 nan 8.270 nan 0.000 0.444 220 V N 1.131 121.045 119.914 0.001 0.000 2.255 220 V HA -0.320 3.800 4.120 -0.001 0.000 0.247 220 V C 2.493 178.587 176.094 0.001 0.000 1.051 220 V CA 2.075 64.379 62.300 0.006 0.000 1.018 220 V CB -1.081 30.715 31.823 -0.045 0.000 0.641 220 V HN 0.539 nan 8.190 nan 0.000 0.445 221 S N 1.356 117.046 115.700 -0.017 0.000 2.370 221 S HA -0.232 4.238 4.470 -0.001 0.000 0.226 221 S C 2.093 176.693 174.600 0.001 0.000 1.033 221 S CA 1.746 59.938 58.200 -0.012 0.000 1.011 221 S CB -0.683 62.505 63.200 -0.021 0.000 0.852 221 S HN 0.618 nan 8.310 nan 0.000 0.457 222 A N 2.026 124.851 122.820 0.007 0.000 1.933 222 A HA 0.312 4.631 4.320 -0.001 0.000 0.218 222 A C 2.568 180.168 177.584 0.026 0.000 1.175 222 A CA 1.824 53.872 52.037 0.019 0.000 0.628 222 A CB -1.502 17.513 19.000 0.025 0.000 0.814 222 A HN 0.955 nan 8.150 nan 0.000 0.444 223 A N -0.472 122.361 122.820 0.023 0.000 1.877 223 A HA -0.020 4.299 4.320 -0.001 0.000 0.216 223 A C 2.209 179.802 177.584 0.015 0.000 1.186 223 A CA 1.804 53.853 52.037 0.020 0.000 0.620 223 A CB -1.022 17.987 19.000 0.016 0.000 0.822 223 A HN 0.414 nan 8.150 nan 0.000 0.443 224 V N -0.243 119.679 119.914 0.013 0.000 2.392 224 V HA -0.275 3.844 4.120 -0.001 0.000 0.249 224 V C 2.669 178.768 176.094 0.009 0.000 1.059 224 V CA 2.399 64.704 62.300 0.010 0.000 1.051 224 V CB -0.818 31.013 31.823 0.013 0.000 0.658 224 V HN 0.515 nan 8.190 nan 0.000 0.455 225 R N -0.041 120.466 120.500 0.012 0.000 2.073 225 R HA -0.008 4.331 4.340 -0.001 0.000 0.229 225 R C 2.408 178.721 176.300 0.021 0.000 1.120 225 R CA 1.363 57.469 56.100 0.010 0.000 0.967 225 R CB -0.658 29.646 30.300 0.006 0.000 0.862 225 R HN 0.516 nan 8.270 nan 0.000 0.436 226 A N -0.702 122.145 122.820 0.044 0.000 1.978 226 A HA -0.011 4.308 4.320 -0.001 0.000 0.220 226 A C 1.630 179.255 177.584 0.068 0.000 1.170 226 A CA 1.774 53.867 52.037 0.093 0.000 0.636 226 A CB -0.380 18.686 19.000 0.110 0.000 0.810 226 A HN 0.513 nan 8.150 nan 0.000 0.448 227 G N -3.386 105.431 108.800 0.027 0.000 2.273 227 G HA2 0.290 4.250 3.960 -0.001 0.000 0.162 227 G HA3 0.290 4.250 3.960 -0.001 0.000 0.162 227 G C 0.333 175.220 174.900 -0.022 0.000 1.006 227 G CA 0.143 45.245 45.100 0.003 0.000 0.704 227 G HN 1.402 nan 8.290 nan 0.000 0.487 228 A N 0.516 123.325 122.820 -0.019 0.000 2.425 228 A HA 0.751 5.071 4.320 -0.001 0.000 0.242 228 A C 1.601 179.152 177.584 -0.055 0.000 1.077 228 A CA 1.145 53.156 52.037 -0.044 0.000 0.781 228 A CB 0.720 19.699 19.000 -0.034 0.000 1.020 228 A HN 1.651 nan 8.150 nan 0.000 0.494 229 A N 1.015 123.773 122.820 -0.104 0.000 2.238 229 A HA 0.512 4.831 4.320 -0.001 0.000 0.208 229 A C 1.136 178.715 177.584 -0.008 0.000 1.177 229 A CA 1.295 53.259 52.037 -0.122 0.000 0.804 229 A CB -0.759 18.011 19.000 -0.384 0.000 0.823 229 A HN 2.474 nan 8.150 nan 0.000 0.482 230 G N -2.720 106.072 108.800 -0.013 0.000 2.356 230 G HA2 0.589 4.548 3.960 -0.001 0.000 0.288 230 G HA3 0.589 4.548 3.960 -0.001 0.000 0.288 230 G C -1.133 173.758 174.900 -0.014 0.000 1.302 230 G CA -0.073 45.045 45.100 0.030 0.000 0.887 230 G HN 1.342 nan 8.290 nan 0.000 0.521 231 A N -0.858 121.970 122.820 0.012 0.000 2.515 231 A HA 0.839 5.159 4.320 -0.001 0.000 0.298 231 A C -0.916 176.615 177.584 -0.087 0.000 1.059 231 A CA -0.586 51.438 52.037 -0.021 0.000 0.698 231 A CB 1.302 20.342 19.000 0.067 0.000 1.289 231 A HN 1.073 nan 8.150 nan 0.000 0.404 232 I N 1.250 121.723 120.570 -0.162 0.000 2.336 232 I HA 0.328 4.498 4.170 -0.001 0.000 0.292 232 I C 0.578 176.666 176.117 -0.048 0.000 0.991 232 I CA -0.247 60.934 61.300 -0.198 0.000 1.227 232 I CB 2.028 39.863 38.000 -0.276 0.000 1.366 232 I HN 0.503 nan 8.210 nan 0.000 0.466 233 S N 4.602 120.295 115.700 -0.011 0.000 2.592 233 S HA 0.276 4.746 4.470 -0.001 0.000 0.305 233 S C 1.337 176.040 174.600 0.173 0.000 1.118 233 S CA -0.348 57.962 58.200 0.184 0.000 1.075 233 S CB 0.343 63.809 63.200 0.442 0.000 1.107 233 S HN 0.886 nan 8.310 nan 0.000 0.503 234 G N 2.541 111.417 108.800 0.127 0.000 2.469 234 G HA2 -0.181 3.779 3.960 -0.001 0.000 0.219 234 G HA3 -0.181 3.779 3.960 -0.001 0.000 0.219 234 G C 1.076 176.004 174.900 0.046 0.000 1.150 234 G CA 1.249 46.387 45.100 0.063 0.000 0.763 234 G HN 0.993 nan 8.290 nan 0.000 0.561 235 S N -2.138 113.615 115.700 0.088 0.000 2.700 235 S HA 0.519 4.989 4.470 -0.001 0.000 0.272 235 S C 1.903 176.539 174.600 0.060 0.000 1.052 235 S CA 0.979 59.226 58.200 0.079 0.000 1.317 235 S CB 0.010 63.225 63.200 0.025 0.000 1.212 235 S HN 0.620 nan 8.310 nan 0.000 0.675 236 A N 2.802 125.663 122.820 0.067 0.000 1.986 236 A HA 0.039 4.359 4.320 -0.001 0.000 0.220 236 A C 1.992 179.469 177.584 -0.179 0.000 1.171 236 A CA 1.696 53.707 52.037 -0.043 0.000 0.640 236 A CB -0.764 18.292 19.000 0.093 0.000 0.811 236 A HN 0.560 nan 8.150 nan 0.000 0.451 237 I N -0.621 119.946 120.570 -0.004 0.000 2.406 237 I HA -0.101 4.069 4.170 -0.001 0.000 0.249 237 I C 2.309 178.426 176.117 -0.000 0.000 1.122 237 I CA 0.876 62.174 61.300 -0.005 0.000 1.431 237 I CB -1.180 36.902 38.000 0.137 0.000 1.087 237 I HN 0.119 nan 8.210 nan 0.000 0.424 238 V N 1.234 121.181 119.914 0.055 0.000 2.594 238 V HA -0.236 3.883 4.120 -0.001 0.000 0.253 238 V C 2.556 178.653 176.094 0.006 0.000 1.069 238 V CA 1.488 63.822 62.300 0.057 0.000 1.082 238 V CB -0.665 31.231 31.823 0.122 0.000 0.680 238 V HN 0.276 nan 8.190 nan 0.000 0.469 239 K N 0.526 120.909 120.400 -0.029 0.000 2.026 239 K HA -0.082 4.238 4.320 -0.001 0.000 0.208 239 K C 1.832 178.390 176.600 -0.069 0.000 1.048 239 K CA 1.669 57.923 56.287 -0.055 0.000 0.929 239 K CB -0.498 31.946 32.500 -0.094 0.000 0.713 239 K HN 0.420 nan 8.250 nan 0.000 0.439 240 I N 0.155 120.661 120.570 -0.107 0.000 2.179 240 I HA -0.284 3.886 4.170 -0.001 0.000 0.242 240 I C 2.044 178.136 176.117 -0.043 0.000 1.088 240 I CA 1.222 62.468 61.300 -0.091 0.000 1.357 240 I CB -0.314 37.615 38.000 -0.118 0.000 1.051 240 I HN 0.098 nan 8.210 nan 0.000 0.409 241 I N 0.727 121.280 120.570 -0.029 0.000 2.151 241 I HA -0.344 3.825 4.170 -0.001 0.000 0.243 241 I C 2.613 178.724 176.117 -0.010 0.000 1.080 241 I CA 1.696 62.989 61.300 -0.012 0.000 1.339 241 I CB -0.445 37.553 38.000 -0.003 0.000 1.039 241 I HN 0.288 nan 8.210 nan 0.000 0.409 242 E N 1.486 121.680 120.200 -0.010 0.000 2.023 242 E HA -0.264 4.085 4.350 -0.001 0.000 0.196 242 E C 2.167 178.761 176.600 -0.009 0.000 1.003 242 E CA 1.650 58.047 56.400 -0.006 0.000 0.809 242 E CB 0.047 29.744 29.700 -0.005 0.000 0.755 242 E HN 0.359 nan 8.360 nan 0.000 0.449 243 K N -0.101 120.289 120.400 -0.018 0.000 2.063 243 K HA -0.157 4.163 4.320 -0.001 0.000 0.208 243 K C 1.318 177.911 176.600 -0.011 0.000 1.048 243 K CA 1.758 58.035 56.287 -0.016 0.000 0.928 243 K CB -0.232 32.253 32.500 -0.025 0.000 0.713 243 K HN 0.185 nan 8.250 nan 0.000 0.442 244 N N 0.359 119.052 118.700 -0.011 0.000 2.235 244 N HA 0.040 4.780 4.740 -0.001 0.000 0.209 244 N C 0.785 176.294 175.510 -0.002 0.000 1.122 244 N CA -0.169 52.878 53.050 -0.005 0.000 0.845 244 N CB 0.330 38.814 38.487 -0.005 0.000 1.004 244 N HN -0.075 nan 8.380 nan 0.000 0.499 245 L N 1.350 122.572 121.223 -0.002 0.000 2.103 245 L HA -0.276 4.064 4.340 -0.001 0.000 0.215 245 L C 2.206 179.077 176.870 0.002 0.000 1.080 245 L CA 1.487 56.328 54.840 0.001 0.000 0.764 245 L CB -0.924 41.136 42.059 0.002 0.000 0.890 245 L HN 0.320 nan 8.230 nan 0.000 0.435 246 A N -2.236 120.585 122.820 0.002 0.000 1.865 246 A HA -0.141 4.178 4.320 -0.001 0.000 0.217 246 A C 1.702 179.288 177.584 0.003 0.000 1.191 246 A CA 1.682 53.720 52.037 0.002 0.000 0.623 246 A CB -0.551 18.450 19.000 0.002 0.000 0.826 246 A HN 0.421 nan 8.150 nan 0.000 0.444 247 S N -0.851 114.850 115.700 0.003 0.000 2.622 247 S HA 0.512 4.981 4.470 -0.001 0.000 0.283 247 S C -2.070 172.532 174.600 0.004 0.000 1.197 247 S CA -1.561 56.641 58.200 0.004 0.000 1.146 247 S CB 1.156 64.358 63.200 0.004 0.000 1.007 247 S HN 0.058 nan 8.310 nan 0.000 0.478 248 P HA -0.149 nan 4.420 nan 0.000 0.215 248 P C 1.558 178.863 177.300 0.007 0.000 1.157 248 P CA 0.848 63.951 63.100 0.005 0.000 0.874 248 P CB 0.165 31.868 31.700 0.005 0.000 0.790 249 K N 0.160 120.565 120.400 0.008 0.000 2.148 249 K HA -0.208 4.112 4.320 -0.001 0.000 0.204 249 K C 2.079 178.685 176.600 0.011 0.000 1.050 249 K CA 1.531 57.824 56.287 0.010 0.000 0.942 249 K CB -0.398 32.108 32.500 0.009 0.000 0.724 249 K HN -0.008 nan 8.250 nan 0.000 0.446 250 Q N 0.742 120.547 119.800 0.009 0.000 2.230 250 Q HA -0.020 4.319 4.340 -0.001 0.000 0.202 250 Q C 1.981 177.987 176.000 0.011 0.000 0.963 250 Q CA 1.217 57.026 55.803 0.010 0.000 0.866 250 Q CB -0.155 28.587 28.738 0.007 0.000 0.931 250 Q HN 0.339 nan 8.270 nan 0.000 0.452 251 M N -0.807 118.798 119.600 0.009 0.000 2.099 251 M HA -0.113 4.367 4.480 -0.001 0.000 0.262 251 M C 1.624 177.934 176.300 0.016 0.000 1.067 251 M CA 1.368 56.673 55.300 0.008 0.000 1.124 251 M CB -0.040 32.563 32.600 0.005 0.000 1.353 251 M HN 0.341 nan 8.290 nan 0.000 0.410 252 L N -0.138 121.096 121.223 0.019 0.000 2.056 252 L HA -0.153 4.186 4.340 -0.001 0.000 0.207 252 L C 2.779 179.669 176.870 0.034 0.000 1.078 252 L CA 1.185 56.040 54.840 0.026 0.000 0.749 252 L CB -1.208 40.864 42.059 0.021 0.000 0.901 252 L HN 0.363 nan 8.230 nan 0.000 0.433 253 A N 0.210 123.047 122.820 0.028 0.000 1.892 253 A HA -0.295 4.025 4.320 -0.001 0.000 0.218 253 A C 2.222 179.831 177.584 0.043 0.000 1.188 253 A CA 2.200 54.256 52.037 0.031 0.000 0.631 253 A CB -0.606 18.407 19.000 0.023 0.000 0.822 253 A HN 0.439 nan 8.150 nan 0.000 0.447 254 E N -0.562 119.663 120.200 0.041 0.000 2.150 254 E HA -0.088 4.261 4.350 -0.001 0.000 0.193 254 E C 1.937 178.597 176.600 0.099 0.000 0.985 254 E CA 0.778 57.211 56.400 0.055 0.000 0.814 254 E CB -0.173 29.542 29.700 0.024 0.000 0.752 254 E HN 0.636 nan 8.360 nan 0.000 0.466 255 L N -0.089 121.187 121.223 0.089 0.000 2.027 255 L HA -0.151 4.188 4.340 -0.001 0.000 0.206 255 L C 2.656 179.625 176.870 0.164 0.000 1.074 255 L CA 1.127 56.050 54.840 0.137 0.000 0.745 255 L CB -0.292 41.820 42.059 0.087 0.000 0.898 255 L HN 0.079 nan 8.230 nan 0.000 0.433 256 R N 0.050 120.610 120.500 0.100 0.000 2.097 256 R HA -0.187 4.152 4.340 -0.001 0.000 0.236 256 R C 2.414 178.753 176.300 0.066 0.000 1.135 256 R CA 2.302 58.445 56.100 0.072 0.000 0.934 256 R CB -0.502 29.826 30.300 0.047 0.000 0.846 256 R HN 0.173 nan 8.270 nan 0.000 0.431 257 S N -0.159 115.585 115.700 0.073 0.000 2.353 257 S HA -0.155 4.314 4.470 -0.001 0.000 0.222 257 S C 1.572 176.209 174.600 0.063 0.000 1.035 257 S CA 1.382 59.616 58.200 0.057 0.000 1.025 257 S CB -0.559 62.680 63.200 0.065 0.000 0.902 257 S HN 0.421 nan 8.310 nan 0.000 0.440 258 F N 2.621 122.561 119.950 -0.017 0.000 2.095 258 F HA -0.167 4.360 4.527 -0.001 0.000 0.298 258 F C 2.130 177.880 175.800 -0.083 0.000 1.104 258 F CA 1.208 59.188 58.000 -0.033 0.000 1.232 258 F CB -0.604 38.400 39.000 0.006 0.000 0.987 258 F HN -0.028 nan 8.300 nan 0.000 0.475 259 V N -0.369 119.516 119.914 -0.049 0.000 2.343 259 V HA -0.293 3.827 4.120 -0.001 0.000 0.247 259 V C 2.452 178.385 176.094 -0.268 0.000 1.051 259 V CA 2.036 64.242 62.300 -0.157 0.000 1.036 259 V CB -1.094 30.814 31.823 0.142 0.000 0.654 259 V HN 0.375 nan 8.190 nan 0.000 0.451 260 S N 0.432 116.042 115.700 -0.151 0.000 2.370 260 S HA -0.197 4.272 4.470 -0.001 0.000 0.226 260 S C 2.263 176.736 174.600 -0.212 0.000 1.033 260 S CA 1.443 59.562 58.200 -0.135 0.000 1.011 260 S CB -0.582 62.576 63.200 -0.070 0.000 0.852 260 S HN 0.660 nan 8.310 nan 0.000 0.457 261 A N 2.384 125.049 122.820 -0.258 0.000 1.865 261 A HA -0.137 4.182 4.320 -0.001 0.000 0.217 261 A C 2.176 179.512 177.584 -0.414 0.000 1.191 261 A CA 1.777 53.640 52.037 -0.289 0.000 0.623 261 A CB -0.624 18.207 19.000 -0.282 0.000 0.826 261 A HN 0.392 nan 8.150 nan 0.000 0.444 262 M N -1.044 118.133 119.600 -0.704 0.000 2.175 262 M HA -0.071 4.408 4.480 -0.001 0.000 0.264 262 M C 2.041 177.922 176.300 -0.699 0.000 1.063 262 M CA 1.773 56.529 55.300 -0.907 0.000 1.119 262 M CB -1.033 30.514 32.600 -1.756 0.000 1.377 262 M HN 0.391 nan 8.290 nan 0.000 0.415 263 K N 1.086 121.146 120.400 -0.566 0.000 2.062 263 K HA 0.085 4.404 4.320 -0.001 0.000 0.205 263 K C 1.920 178.428 176.600 -0.154 0.000 1.051 263 K CA 1.587 57.721 56.287 -0.255 0.000 0.941 263 K CB -0.594 31.831 32.500 -0.125 0.000 0.719 263 K HN 0.188 nan 8.250 nan 0.000 0.440 264 A N 0.521 123.240 122.820 -0.168 0.000 1.933 264 A HA -0.041 4.279 4.320 -0.001 0.000 0.218 264 A C 2.214 179.738 177.584 -0.100 0.000 1.175 264 A CA 1.933 53.904 52.037 -0.110 0.000 0.628 264 A CB -0.882 18.054 19.000 -0.106 0.000 0.814 264 A HN 0.376 nan 8.150 nan 0.000 0.444 265 A N -0.004 122.734 122.820 -0.137 0.000 2.235 265 A HA 0.162 4.481 4.320 -0.001 0.000 0.208 265 A C 2.164 179.704 177.584 -0.074 0.000 1.172 265 A CA 1.494 53.467 52.037 -0.107 0.000 0.786 265 A CB -0.580 18.337 19.000 -0.137 0.000 0.804 265 A HN 0.812 nan 8.150 nan 0.000 0.479 266 S N -0.840 114.823 115.700 -0.062 0.000 2.456 266 S HA 0.030 4.499 4.470 -0.001 0.000 0.224 266 S C 1.877 176.477 174.600 -0.001 0.000 1.035 266 S CA 0.343 58.535 58.200 -0.013 0.000 0.940 266 S CB -0.298 62.917 63.200 0.025 0.000 0.799 266 S HN 0.545 nan 8.310 nan 0.000 0.508 267 R N 1.665 122.157 120.500 -0.013 0.000 2.096 267 R HA 0.051 4.391 4.340 -0.001 0.000 0.240 267 R C 1.140 177.437 176.300 -0.005 0.000 1.139 267 R CA 1.488 57.585 56.100 -0.006 0.000 0.952 267 R CB -0.396 29.895 30.300 -0.015 0.000 0.854 267 R HN 0.583 nan 8.270 nan 0.000 0.436 268 A N 0.000 122.811 122.820 -0.015 0.000 2.254 268 A HA 0.000 4.320 4.320 -0.001 0.000 0.244 268 A CA 0.000 52.029 52.037 -0.014 0.000 0.836 268 A CB 0.000 18.989 19.000 -0.019 0.000 0.831 268 A HN 0.000 nan 8.150 nan 0.000 0.486