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 2xb2_1_X DATA FIRST_RESID 22 DATA SEQUENCE DMTKVEFETS EEVDVTPTFD TMGLREDLLR GIYAYGFEKP SAIQQRAIKQ DATA SEQUENCE IIKGRDVIAQ SQSGTGKTAT FSISVLQCLD IQVRETQALI LAPTRELAVQ DATA SEQUENCE IQKGLLALGD YMNVQCHACI GGTNVGEDIR KLDYGQHVVA GTPGRVFDMI DATA SEQUENCE RRRSLRTRAI KMLVLDEADE MLNKGFKEQI YDVYRYLPPA TQVVLISATL DATA SEQUENCE PHEILEMTNK FMTDPIRILV KRDELTLEGI KQFFVAVERE EWKFDTLCDL DATA SEQUENCE YDTLTITQAV IFCNTKRKVD WLTEKMREAN FTVSSMHGDM PQKERESIMK DATA SEQUENCE EFRSGASRVL ISTDVWARGL DVPQVSLIIN YDLPNNRELY IHRIGRSGRY DATA SEQUENCE GRKGVAINFV KNDDIRILRD IEQYYSTQID EMPMNVADLI 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 22 D HA 0.000 nan 4.640 nan 0.000 0.175 22 D C 0.000 176.305 176.300 0.008 0.000 2.045 22 D CA 0.000 53.995 54.000 -0.007 0.000 0.868 22 D CB 0.000 40.796 40.800 -0.007 0.000 0.688 23 M N 0.378 119.983 119.600 0.009 0.000 2.931 23 M HA -0.197 4.282 4.480 -0.001 0.000 0.190 23 M C 0.117 176.481 176.300 0.107 0.000 0.626 23 M CA 2.471 57.797 55.300 0.045 0.000 0.722 23 M CB -1.920 30.712 32.600 0.052 0.000 2.597 23 M HN 0.455 nan 8.290 nan 0.000 0.299 24 T N -1.431 113.158 114.554 0.058 0.000 3.018 24 T HA 0.215 4.564 4.350 -0.001 0.000 0.246 24 T C 1.167 175.807 174.700 -0.099 0.000 1.026 24 T CA 0.891 63.020 62.100 0.048 0.000 1.081 24 T CB 0.307 69.176 68.868 0.001 0.000 0.970 24 T HN 0.510 nan 8.240 nan 0.000 0.475 25 K N 1.282 121.628 120.400 -0.091 0.000 2.374 25 K HA 0.259 4.578 4.320 -0.001 0.000 0.196 25 K C 0.047 176.564 176.600 -0.137 0.000 1.023 25 K CA -0.066 56.136 56.287 -0.140 0.000 1.103 25 K CB 0.603 33.047 32.500 -0.094 0.000 0.848 25 K HN 0.135 nan 8.250 nan 0.000 0.528 26 V N 2.468 122.307 119.914 -0.125 0.000 2.763 26 V HA -0.056 4.064 4.120 -0.001 0.000 0.306 26 V C 0.405 176.305 176.094 -0.324 0.000 1.059 26 V CA 0.386 62.534 62.300 -0.253 0.000 1.138 26 V CB 0.665 32.245 31.823 -0.404 0.000 0.940 26 V HN 0.200 nan 8.190 nan 0.000 0.489 27 E N 3.199 123.216 120.200 -0.306 0.000 2.109 27 E HA 0.386 4.735 4.350 -0.001 0.000 0.278 27 E C -1.284 175.180 176.600 -0.228 0.000 0.954 27 E CA -0.410 55.873 56.400 -0.195 0.000 0.779 27 E CB 1.016 30.669 29.700 -0.078 0.000 1.093 27 E HN 0.488 nan 8.360 nan 0.000 0.401 28 F N 2.383 122.366 119.950 0.055 0.000 2.411 28 F HA 0.251 4.778 4.527 -0.000 0.000 0.350 28 F C 0.858 176.664 175.800 0.010 0.000 1.114 28 F CA -0.337 57.666 58.000 0.005 0.000 1.135 28 F CB 0.844 39.818 39.000 -0.043 0.000 1.120 28 F HN 0.289 nan 8.300 nan 0.000 0.495 29 E N 0.567 120.886 120.200 0.198 0.000 2.263 29 E HA 0.334 4.684 4.350 -0.001 0.000 0.264 29 E C -0.701 175.950 176.600 0.085 0.000 0.923 29 E CA -1.039 55.427 56.400 0.109 0.000 0.802 29 E CB 1.825 31.567 29.700 0.070 0.000 1.228 29 E HN 0.388 nan 8.360 nan 0.000 0.417 30 T N 1.636 116.224 114.554 0.055 0.000 2.888 30 T HA 0.041 4.391 4.350 -0.001 0.000 0.301 30 T C 0.123 174.843 174.700 0.033 0.000 1.001 30 T CA 0.081 62.202 62.100 0.036 0.000 1.147 30 T CB 0.394 69.277 68.868 0.026 0.000 0.931 30 T HN 0.297 nan 8.240 nan 0.000 0.541 31 S N 2.696 118.412 115.700 0.027 0.000 2.573 31 S HA -0.064 4.405 4.470 -0.001 0.000 0.297 31 S C 1.604 176.217 174.600 0.020 0.000 1.280 31 S CA -0.241 57.973 58.200 0.024 0.000 1.061 31 S CB 0.412 63.623 63.200 0.018 0.000 0.812 31 S HN 0.874 nan 8.310 nan 0.000 0.500 32 E N 2.643 122.855 120.200 0.020 0.000 2.077 32 E HA -0.214 4.136 4.350 -0.001 0.000 0.193 32 E C 1.494 178.102 176.600 0.013 0.000 0.989 32 E CA 1.338 57.748 56.400 0.016 0.000 0.800 32 E CB 0.002 29.711 29.700 0.015 0.000 0.746 32 E HN 0.776 nan 8.360 nan 0.000 0.452 33 E N 0.132 120.340 120.200 0.014 0.000 2.160 33 E HA -0.116 4.234 4.350 -0.001 0.000 0.195 33 E C 0.429 177.035 176.600 0.011 0.000 0.991 33 E CA 0.501 56.908 56.400 0.012 0.000 0.810 33 E CB 0.036 29.744 29.700 0.013 0.000 0.742 33 E HN 0.083 nan 8.360 nan 0.000 0.466 34 V N 3.932 123.853 119.914 0.012 0.000 2.583 34 V HA -0.112 4.007 4.120 -0.001 0.000 0.302 34 V C 0.268 176.367 176.094 0.007 0.000 1.033 34 V CA 0.573 62.880 62.300 0.011 0.000 1.194 34 V CB -0.349 31.481 31.823 0.011 0.000 0.879 34 V HN 0.246 nan 8.190 nan 0.000 0.482 35 D N 4.632 125.035 120.400 0.006 0.000 2.450 35 D HA 0.534 5.173 4.640 -0.001 0.000 0.238 35 D C -0.730 175.568 176.300 -0.003 0.000 1.020 35 D CA -0.699 53.302 54.000 0.002 0.000 1.010 35 D CB 2.151 42.953 40.800 0.003 0.000 1.342 35 D HN 0.205 nan 8.370 nan 0.000 0.530 36 V N 0.244 120.153 119.914 -0.008 0.000 2.435 36 V HA 0.451 4.571 4.120 -0.001 0.000 0.290 36 V C -0.025 176.056 176.094 -0.022 0.000 1.030 36 V CA -0.408 61.882 62.300 -0.018 0.000 0.881 36 V CB 1.561 33.372 31.823 -0.021 0.000 0.983 36 V HN 0.682 nan 8.190 nan 0.000 0.445 37 T N 7.129 121.661 114.554 -0.036 0.000 2.786 37 T HA 0.327 4.677 4.350 -0.001 0.000 0.283 37 T C -2.002 172.654 174.700 -0.073 0.000 0.992 37 T CA -1.186 60.889 62.100 -0.042 0.000 0.954 37 T CB 1.995 70.841 68.868 -0.037 0.000 0.934 37 T HN 0.412 nan 8.240 nan 0.000 0.440 38 P HA -0.012 nan 4.420 nan 0.000 0.216 38 P C 0.731 177.973 177.300 -0.095 0.000 1.153 38 P CA 0.945 64.008 63.100 -0.062 0.000 0.848 38 P CB 0.157 31.843 31.700 -0.025 0.000 0.787 39 T N -5.346 109.165 114.554 -0.072 0.000 2.916 39 T HA 0.400 4.749 4.350 -0.001 0.000 0.292 39 T C 0.458 175.130 174.700 -0.047 0.000 1.055 39 T CA -0.661 61.406 62.100 -0.054 0.000 1.009 39 T CB 0.658 69.581 68.868 0.091 0.000 1.118 39 T HN -0.199 nan 8.240 nan 0.000 0.497 40 F N 0.661 120.654 119.950 0.071 0.000 2.269 40 F HA -0.028 4.499 4.527 -0.001 0.000 0.301 40 F C 2.303 178.133 175.800 0.049 0.000 1.082 40 F CA 0.981 58.989 58.000 0.012 0.000 1.360 40 F CB -0.308 38.612 39.000 -0.132 0.000 1.041 40 F HN 0.635 nan 8.300 nan 0.000 0.512 41 D N -0.306 120.268 120.400 0.291 0.000 2.097 41 D HA -0.144 4.495 4.640 -0.001 0.000 0.195 41 D C 1.975 178.353 176.300 0.130 0.000 0.989 41 D CA 1.970 56.098 54.000 0.213 0.000 0.827 41 D CB -0.598 40.329 40.800 0.211 0.000 0.966 41 D HN 0.253 nan 8.370 nan 0.000 0.456 42 T N 1.082 115.696 114.554 0.099 0.000 3.051 42 T HA -0.018 4.332 4.350 -0.001 0.000 0.269 42 T C 1.819 176.553 174.700 0.056 0.000 1.127 42 T CA 0.385 62.523 62.100 0.063 0.000 1.107 42 T CB -0.069 68.823 68.868 0.040 0.000 0.898 42 T HN 0.146 nan 8.240 nan 0.000 0.517 43 M N 0.679 120.322 119.600 0.073 0.000 2.659 43 M HA 0.181 4.661 4.480 -0.001 0.000 0.243 43 M C 1.403 177.742 176.300 0.064 0.000 1.111 43 M CA 0.185 55.525 55.300 0.066 0.000 1.070 43 M CB -0.082 32.572 32.600 0.090 0.000 1.525 43 M HN 0.365 nan 8.290 nan 0.000 0.517 44 G N 2.090 110.929 108.800 0.065 0.000 2.351 44 G HA2 -0.202 3.758 3.960 -0.001 0.000 0.297 44 G HA3 -0.202 3.758 3.960 -0.001 0.000 0.297 44 G C -0.742 174.189 174.900 0.052 0.000 1.054 44 G CA -0.354 44.778 45.100 0.053 0.000 1.123 44 G HN 0.243 nan 8.290 nan 0.000 0.512 45 L N -0.277 120.982 121.223 0.060 0.000 2.334 45 L HA 0.623 4.963 4.340 -0.001 0.000 0.272 45 L C 1.318 178.210 176.870 0.036 0.000 1.020 45 L CA -1.152 53.716 54.840 0.047 0.000 0.812 45 L CB 1.127 43.217 42.059 0.052 0.000 1.264 45 L HN 0.420 nan 8.230 nan 0.000 0.439 46 R N 1.183 121.695 120.500 0.021 0.000 2.638 46 R HA -0.047 4.293 4.340 -0.001 0.000 0.268 46 R C 1.140 177.454 176.300 0.022 0.000 1.006 46 R CA 0.282 56.391 56.100 0.015 0.000 1.088 46 R CB 0.171 30.473 30.300 0.002 0.000 0.950 46 R HN 0.764 nan 8.270 nan 0.000 0.419 47 E N 2.509 122.724 120.200 0.024 0.000 2.118 47 E HA -0.293 4.056 4.350 -0.001 0.000 0.195 47 E C 0.298 176.917 176.600 0.033 0.000 0.992 47 E CA 1.522 57.940 56.400 0.031 0.000 0.804 47 E CB -0.068 29.643 29.700 0.018 0.000 0.741 47 E HN 0.573 nan 8.360 nan 0.000 0.458 48 D N 1.177 121.594 120.400 0.029 0.000 2.078 48 D HA -0.168 4.472 4.640 -0.001 0.000 0.193 48 D C 2.138 178.482 176.300 0.074 0.000 0.990 48 D CA 1.118 55.155 54.000 0.061 0.000 0.827 48 D CB -0.348 40.484 40.800 0.053 0.000 0.975 48 D HN 0.191 nan 8.370 nan 0.000 0.451 49 L N 1.111 122.342 121.223 0.014 0.000 2.042 49 L HA -0.152 4.187 4.340 -0.001 0.000 0.210 49 L C 2.226 179.055 176.870 -0.069 0.000 1.076 49 L CA 1.289 56.105 54.840 -0.040 0.000 0.749 49 L CB -0.801 41.229 42.059 -0.048 0.000 0.893 49 L HN -0.007 nan 8.230 nan 0.000 0.432 50 L N -0.346 120.858 121.223 -0.030 0.000 2.083 50 L HA -0.185 4.155 4.340 -0.001 0.000 0.209 50 L C 2.727 179.602 176.870 0.007 0.000 1.083 50 L CA 1.817 56.624 54.840 -0.055 0.000 0.752 50 L CB -0.728 41.364 42.059 0.055 0.000 0.899 50 L HN 0.355 nan 8.230 nan 0.000 0.433 51 R N -0.902 119.659 120.500 0.102 0.000 2.075 51 R HA -0.098 4.241 4.340 -0.001 0.000 0.232 51 R C 2.121 178.562 176.300 0.235 0.000 1.126 51 R CA 1.265 57.478 56.100 0.189 0.000 0.963 51 R CB -0.628 29.748 30.300 0.126 0.000 0.858 51 R HN 0.523 nan 8.270 nan 0.000 0.435 52 G N 0.740 109.632 108.800 0.153 0.000 2.421 52 G HA2 -0.172 3.787 3.960 -0.001 0.000 0.217 52 G HA3 -0.172 3.787 3.960 -0.001 0.000 0.217 52 G C 1.444 176.226 174.900 -0.196 0.000 1.143 52 G CA 0.457 45.519 45.100 -0.063 0.000 0.784 52 G HN 0.234 nan 8.290 nan 0.000 0.541 53 I N -0.605 119.789 120.570 -0.293 0.000 2.142 53 I HA -0.168 4.001 4.170 -0.001 0.000 0.240 53 I C 2.391 178.242 176.117 -0.443 0.000 1.078 53 I CA 1.040 62.010 61.300 -0.550 0.000 1.343 53 I CB -0.240 37.288 38.000 -0.786 0.000 1.046 53 I HN 0.091 nan 8.210 nan 0.000 0.405 54 Y N 0.717 120.910 120.300 -0.179 0.000 2.293 54 Y HA -0.143 4.406 4.550 -0.001 0.000 0.291 54 Y C 2.573 178.451 175.900 -0.037 0.000 1.137 54 Y CA 0.959 59.018 58.100 -0.069 0.000 1.202 54 Y CB -0.865 37.590 38.460 -0.009 0.000 0.990 54 Y HN 0.124 nan 8.280 nan 0.000 0.537 55 A N -0.959 121.942 122.820 0.134 0.000 1.898 55 A HA -0.245 4.074 4.320 -0.001 0.000 0.216 55 A C 1.983 179.586 177.584 0.033 0.000 1.181 55 A CA 1.377 53.478 52.037 0.107 0.000 0.620 55 A CB -1.327 17.773 19.000 0.168 0.000 0.819 55 A HN 0.520 nan 8.150 nan 0.000 0.442 56 Y N 0.197 120.356 120.300 -0.236 0.000 2.483 56 Y HA 0.111 4.660 4.550 -0.001 0.000 0.291 56 Y C 1.708 177.459 175.900 -0.248 0.000 1.143 56 Y CA 1.113 59.014 58.100 -0.332 0.000 1.289 56 Y CB -0.190 37.908 38.460 -0.604 0.000 0.983 56 Y HN 0.471 nan 8.280 nan 0.000 0.556 57 G N -2.261 106.450 108.800 -0.149 0.000 2.336 57 G HA2 -0.213 3.747 3.960 -0.001 0.000 0.194 57 G HA3 -0.213 3.747 3.960 -0.001 0.000 0.194 57 G C 0.039 175.046 174.900 0.177 0.000 0.999 57 G CA -0.206 44.862 45.100 -0.054 0.000 0.669 57 G HN 0.068 nan 8.290 nan 0.000 0.482 58 F N 1.813 121.717 119.950 -0.076 0.000 2.506 58 F HA 0.508 5.034 4.527 -0.001 0.000 0.351 58 F C 1.494 177.391 175.800 0.162 0.000 1.136 58 F CA 0.085 58.067 58.000 -0.029 0.000 1.298 58 F CB 0.733 39.627 39.000 -0.177 0.000 1.145 58 F HN 0.266 nan 8.300 nan 0.000 0.593 59 E N 0.364 120.830 120.200 0.444 0.000 2.406 59 E HA 0.099 4.448 4.350 -0.001 0.000 0.204 59 E C 0.062 176.989 176.600 0.545 0.000 0.820 59 E CA -0.042 56.644 56.400 0.477 0.000 1.136 59 E CB 0.944 30.810 29.700 0.276 0.000 1.129 59 E HN 0.373 nan 8.360 nan 0.000 0.530 60 K N 1.840 122.487 120.400 0.410 0.000 2.464 60 K HA 0.306 4.625 4.320 -0.001 0.000 0.253 60 K C -2.854 173.782 176.600 0.060 0.000 0.933 60 K CA -2.367 54.050 56.287 0.215 0.000 0.801 60 K CB 2.145 34.713 32.500 0.112 0.000 1.271 60 K HN -0.181 nan 8.250 nan 0.000 0.430 61 P HA 0.013 nan 4.420 nan 0.000 0.271 61 P C -0.392 176.807 177.300 -0.168 0.000 1.218 61 P CA -0.185 62.581 63.100 -0.557 0.000 0.780 61 P CB 1.177 32.233 31.700 -1.074 0.000 0.901 62 S N 1.395 117.070 115.700 -0.042 0.000 2.641 62 S HA 0.374 4.844 4.470 -0.001 0.000 0.261 62 S C 1.634 176.202 174.600 -0.053 0.000 1.257 62 S CA -0.050 58.148 58.200 -0.004 0.000 0.983 62 S CB 0.014 63.260 63.200 0.076 0.000 0.990 62 S HN 0.542 nan 8.310 nan 0.000 0.572 63 A N 0.510 123.298 122.820 -0.053 0.000 1.865 63 A HA -0.086 4.233 4.320 -0.001 0.000 0.217 63 A C 2.092 179.657 177.584 -0.032 0.000 1.191 63 A CA 1.757 53.765 52.037 -0.049 0.000 0.623 63 A CB -1.181 17.789 19.000 -0.049 0.000 0.826 63 A HN 0.905 nan 8.150 nan 0.000 0.444 64 I N 0.001 120.562 120.570 -0.015 0.000 2.286 64 I HA -0.261 3.909 4.170 -0.001 0.000 0.248 64 I C 2.400 178.522 176.117 0.009 0.000 1.115 64 I CA 1.849 63.152 61.300 0.005 0.000 1.392 64 I CB -0.367 37.646 38.000 0.022 0.000 1.065 64 I HN 0.460 nan 8.210 nan 0.000 0.418 65 Q N -0.361 119.440 119.800 0.001 0.000 2.119 65 Q HA -0.237 4.103 4.340 -0.001 0.000 0.201 65 Q C 2.199 178.176 176.000 -0.039 0.000 0.972 65 Q CA 1.565 57.371 55.803 0.004 0.000 0.847 65 Q CB -0.279 28.465 28.738 0.011 0.000 0.903 65 Q HN 0.638 nan 8.270 nan 0.000 0.433 66 Q N 0.174 119.929 119.800 -0.075 0.000 2.226 66 Q HA -0.111 4.229 4.340 -0.001 0.000 0.204 66 Q C 1.782 177.760 176.000 -0.037 0.000 0.975 66 Q CA 1.090 56.843 55.803 -0.082 0.000 0.866 66 Q CB 0.141 28.828 28.738 -0.085 0.000 0.915 66 Q HN 0.280 nan 8.270 nan 0.000 0.440 67 R N -1.083 119.407 120.500 -0.017 0.000 2.195 67 R HA 0.206 4.545 4.340 -0.001 0.000 0.197 67 R C 1.873 178.182 176.300 0.014 0.000 0.990 67 R CA 0.747 56.846 56.100 -0.002 0.000 1.048 67 R CB 0.184 30.484 30.300 -0.001 0.000 0.997 67 R HN 0.069 nan 8.270 nan 0.000 0.502 68 A N 1.013 123.849 122.820 0.025 0.000 1.997 68 A HA 0.111 4.430 4.320 -0.001 0.000 0.212 68 A C 2.016 179.633 177.584 0.056 0.000 1.178 68 A CA 0.318 52.382 52.037 0.044 0.000 0.698 68 A CB -0.160 18.875 19.000 0.058 0.000 0.842 68 A HN 0.064 nan 8.150 nan 0.000 0.458 69 I N 0.195 120.800 120.570 0.059 0.000 2.118 69 I HA -0.325 3.844 4.170 -0.001 0.000 0.241 69 I C 2.548 178.702 176.117 0.062 0.000 1.070 69 I CA 2.086 63.431 61.300 0.075 0.000 1.327 69 I CB -0.270 37.784 38.000 0.091 0.000 1.034 69 I HN 0.394 nan 8.210 nan 0.000 0.405 70 K N 0.457 120.885 120.400 0.046 0.000 2.152 70 K HA -0.237 4.083 4.320 -0.001 0.000 0.206 70 K C 2.188 178.810 176.600 0.038 0.000 1.048 70 K CA 1.360 57.671 56.287 0.039 0.000 0.933 70 K CB 0.069 32.585 32.500 0.027 0.000 0.721 70 K HN 0.294 nan 8.250 nan 0.000 0.447 71 Q N 0.434 120.256 119.800 0.038 0.000 2.083 71 Q HA -0.055 4.285 4.340 -0.001 0.000 0.198 71 Q C 2.215 178.240 176.000 0.042 0.000 0.969 71 Q CA 1.165 56.990 55.803 0.036 0.000 0.838 71 Q CB -0.065 28.693 28.738 0.033 0.000 0.900 71 Q HN 0.443 nan 8.270 nan 0.000 0.436 72 I N 1.302 121.904 120.570 0.054 0.000 2.252 72 I HA -0.206 3.963 4.170 -0.001 0.000 0.245 72 I C 2.161 178.310 176.117 0.053 0.000 1.102 72 I CA 0.849 62.185 61.300 0.060 0.000 1.385 72 I CB -0.330 37.721 38.000 0.085 0.000 1.064 72 I HN 0.161 nan 8.210 nan 0.000 0.414 73 I N -1.196 119.406 120.570 0.053 0.000 3.605 73 I HA -0.055 4.114 4.170 -0.001 0.000 0.301 73 I C 1.766 177.905 176.117 0.037 0.000 1.267 73 I CA 0.928 62.255 61.300 0.045 0.000 1.236 73 I CB -0.372 37.656 38.000 0.046 0.000 1.010 73 I HN 0.139 nan 8.210 nan 0.000 0.491 74 K N 1.185 121.606 120.400 0.035 0.000 2.374 74 K HA 0.266 4.585 4.320 -0.001 0.000 0.202 74 K C 1.368 177.985 176.600 0.028 0.000 1.040 74 K CA 0.678 56.983 56.287 0.029 0.000 1.085 74 K CB 0.363 32.880 32.500 0.028 0.000 0.873 74 K HN 0.514 nan 8.250 nan 0.000 0.539 75 G N 1.408 110.227 108.800 0.031 0.000 2.317 75 G HA2 -0.224 3.736 3.960 -0.001 0.000 0.227 75 G HA3 -0.224 3.736 3.960 -0.001 0.000 0.227 75 G C -0.077 174.841 174.900 0.031 0.000 1.042 75 G CA -0.287 44.830 45.100 0.029 0.000 0.623 75 G HN 0.173 nan 8.290 nan 0.000 0.509 76 R N 1.751 122.268 120.500 0.030 0.000 2.698 76 R HA 0.240 4.580 4.340 -0.001 0.000 0.266 76 R C -0.368 175.952 176.300 0.033 0.000 1.026 76 R CA 0.026 56.143 56.100 0.029 0.000 1.102 76 R CB -0.066 30.248 30.300 0.024 0.000 0.978 76 R HN 0.350 nan 8.270 nan 0.000 0.436 77 D N 1.033 121.453 120.400 0.033 0.000 2.390 77 D HA 0.165 4.804 4.640 -0.001 0.000 0.249 77 D C -0.377 175.940 176.300 0.028 0.000 1.144 77 D CA 0.107 54.131 54.000 0.040 0.000 0.880 77 D CB 0.916 41.744 40.800 0.046 0.000 1.182 77 D HN 0.014 nan 8.370 nan 0.000 0.451 78 V N 3.632 123.565 119.914 0.031 0.000 2.604 78 V HA 0.428 4.547 4.120 -0.001 0.000 0.305 78 V C 0.162 176.267 176.094 0.018 0.000 1.043 78 V CA -0.792 61.523 62.300 0.024 0.000 0.888 78 V CB 1.935 33.780 31.823 0.036 0.000 0.995 78 V HN 0.376 nan 8.190 nan 0.000 0.429 79 I N 3.995 124.565 120.570 -0.001 0.000 2.428 79 I HA 0.642 4.811 4.170 -0.001 0.000 0.279 79 I C 0.243 176.359 176.117 -0.002 0.000 1.040 79 I CA -0.320 60.971 61.300 -0.014 0.000 1.171 79 I CB 1.330 39.289 38.000 -0.067 0.000 1.312 79 I HN 0.680 nan 8.210 nan 0.000 0.470 80 A N 6.162 128.997 122.820 0.024 0.000 2.324 80 A HA 0.757 5.077 4.320 -0.001 0.000 0.330 80 A C -0.641 176.969 177.584 0.043 0.000 1.165 80 A CA -0.423 51.637 52.037 0.038 0.000 0.813 80 A CB 1.658 20.697 19.000 0.064 0.000 1.197 80 A HN 0.702 nan 8.150 nan 0.000 0.484 81 Q N 0.946 120.768 119.800 0.036 0.000 2.389 81 Q HA 0.691 5.030 4.340 -0.001 0.000 0.277 81 Q C -1.245 174.772 176.000 0.028 0.000 1.082 81 Q CA -0.427 55.399 55.803 0.037 0.000 0.810 81 Q CB 2.036 30.792 28.738 0.029 0.000 1.374 81 Q HN 0.886 nan 8.270 nan 0.000 0.422 82 S N 1.309 117.024 115.700 0.025 0.000 2.587 82 S HA 0.321 4.790 4.470 -0.001 0.000 0.269 82 S C -1.680 172.914 174.600 -0.011 0.000 1.154 82 S CA -0.597 57.606 58.200 0.006 0.000 0.824 82 S CB 1.681 64.890 63.200 0.015 0.000 1.118 82 S HN 0.677 nan 8.310 nan 0.000 0.462 83 Q N 1.283 121.062 119.800 -0.035 0.000 2.524 83 Q HA 0.364 4.704 4.340 -0.001 0.000 0.246 83 Q C -0.018 175.955 176.000 -0.045 0.000 1.063 83 Q CA 0.289 56.055 55.803 -0.062 0.000 0.945 83 Q CB 0.284 28.976 28.738 -0.078 0.000 1.292 83 Q HN 0.587 nan 8.270 nan 0.000 0.518 84 S N 1.223 116.884 115.700 -0.066 0.000 2.575 84 S HA 0.270 4.739 4.470 -0.001 0.000 0.295 84 S C 0.627 175.232 174.600 0.009 0.000 1.267 84 S CA 0.584 58.769 58.200 -0.026 0.000 1.074 84 S CB -0.445 62.727 63.200 -0.048 0.000 0.829 84 S HN 0.904 nan 8.310 nan 0.000 0.497 85 G N 3.145 111.976 108.800 0.052 0.000 2.367 85 G HA2 -0.225 3.735 3.960 -0.001 0.000 0.295 85 G HA3 -0.225 3.735 3.960 -0.001 0.000 0.295 85 G C 0.341 175.314 174.900 0.122 0.000 1.019 85 G CA 0.247 45.401 45.100 0.091 0.000 1.224 85 G HN 1.114 nan 8.290 nan 0.000 0.510 86 T N -2.798 111.820 114.554 0.106 0.000 3.337 86 T HA 0.558 4.907 4.350 -0.001 0.000 0.299 86 T C 1.595 176.394 174.700 0.165 0.000 0.998 86 T CA 0.976 63.138 62.100 0.104 0.000 0.948 86 T CB 0.707 69.559 68.868 -0.027 0.000 1.170 86 T HN 2.186 nan 8.240 nan 0.000 0.508 87 G N 1.636 110.519 108.800 0.138 0.000 2.144 87 G HA2 -0.254 3.706 3.960 -0.001 0.000 0.218 87 G HA3 -0.254 3.706 3.960 -0.001 0.000 0.218 87 G C 0.807 175.726 174.900 0.032 0.000 0.988 87 G CA 0.277 45.407 45.100 0.049 0.000 0.659 87 G HN 0.504 nan 8.290 nan 0.000 0.522 88 K N -0.277 120.151 120.400 0.047 0.000 1.985 88 K HA -0.059 4.260 4.320 -0.001 0.000 0.210 88 K C 2.646 179.253 176.600 0.012 0.000 1.047 88 K CA 1.967 58.293 56.287 0.064 0.000 0.932 88 K CB -0.365 32.195 32.500 0.100 0.000 0.716 88 K HN 0.333 nan 8.250 nan 0.000 0.439 89 T N 1.155 115.680 114.554 -0.048 0.000 2.746 89 T HA -0.151 4.199 4.350 -0.001 0.000 0.267 89 T C 1.942 176.204 174.700 -0.729 0.000 1.039 89 T CA 1.366 63.258 62.100 -0.346 0.000 1.142 89 T CB -0.286 68.503 68.868 -0.132 0.000 0.866 89 T HN 0.333 nan 8.240 nan 0.000 0.444 90 A N 1.353 124.000 122.820 -0.289 0.000 1.940 90 A HA -0.157 4.162 4.320 -0.001 0.000 0.219 90 A C 2.534 180.016 177.584 -0.170 0.000 1.176 90 A CA 2.144 54.081 52.037 -0.166 0.000 0.631 90 A CB -1.364 17.711 19.000 0.125 0.000 0.814 90 A HN 0.472 nan 8.150 nan 0.000 0.446 91 T N 0.508 114.998 114.554 -0.108 0.000 2.580 91 T HA -0.218 4.131 4.350 -0.001 0.000 0.265 91 T C 1.571 176.285 174.700 0.025 0.000 1.063 91 T CA 2.118 64.224 62.100 0.010 0.000 1.170 91 T CB -0.642 68.268 68.868 0.070 0.000 0.863 91 T HN 0.797 nan 8.240 nan 0.000 0.418 92 F N 1.704 121.684 119.950 0.049 0.000 2.293 92 F HA 0.110 4.636 4.527 -0.001 0.000 0.300 92 F C 2.304 178.115 175.800 0.019 0.000 1.086 92 F CA 0.452 58.471 58.000 0.031 0.000 1.375 92 F CB -1.240 37.773 39.000 0.022 0.000 1.045 92 F HN -0.002 nan 8.300 nan 0.000 0.516 93 S N 1.640 117.147 115.700 -0.321 0.000 2.356 93 S HA -0.094 4.376 4.470 -0.001 0.000 0.223 93 S C 2.127 176.692 174.600 -0.058 0.000 1.032 93 S CA 1.643 59.741 58.200 -0.170 0.000 1.005 93 S CB -0.574 62.419 63.200 -0.346 0.000 0.867 93 S HN 0.464 nan 8.310 nan 0.000 0.449 94 I N 1.411 121.947 120.570 -0.057 0.000 2.226 94 I HA -0.163 4.006 4.170 -0.001 0.000 0.245 94 I C 2.411 178.543 176.117 0.023 0.000 1.100 94 I CA 0.929 62.214 61.300 -0.025 0.000 1.374 94 I CB -0.489 37.525 38.000 0.024 0.000 1.057 94 I HN 0.219 nan 8.210 nan 0.000 0.413 95 S N 0.443 116.184 115.700 0.068 0.000 2.370 95 S HA -0.149 4.321 4.470 -0.001 0.000 0.226 95 S C 2.105 176.752 174.600 0.078 0.000 1.033 95 S CA 1.222 59.473 58.200 0.086 0.000 1.011 95 S CB -0.365 62.909 63.200 0.123 0.000 0.852 95 S HN 0.219 nan 8.310 nan 0.000 0.457 96 V N 2.052 122.029 119.914 0.105 0.000 2.307 96 V HA -0.134 3.985 4.120 -0.001 0.000 0.245 96 V C 2.209 178.324 176.094 0.036 0.000 1.045 96 V CA 1.494 63.846 62.300 0.088 0.000 1.024 96 V CB -0.664 31.242 31.823 0.139 0.000 0.651 96 V HN 0.412 nan 8.190 nan 0.000 0.449 97 L N -0.242 120.986 121.223 0.008 0.000 2.079 97 L HA -0.259 4.081 4.340 -0.001 0.000 0.210 97 L C 2.653 179.505 176.870 -0.031 0.000 1.081 97 L CA 1.890 56.710 54.840 -0.033 0.000 0.752 97 L CB -0.558 41.460 42.059 -0.069 0.000 0.896 97 L HN 0.402 nan 8.230 nan 0.000 0.433 98 Q N -0.199 119.596 119.800 -0.009 0.000 2.084 98 Q HA -0.176 4.164 4.340 -0.001 0.000 0.202 98 Q C 1.959 177.961 176.000 0.002 0.000 0.978 98 Q CA 1.846 57.648 55.803 -0.002 0.000 0.844 98 Q CB -0.486 28.262 28.738 0.017 0.000 0.898 98 Q HN 0.494 nan 8.270 nan 0.000 0.426 99 C N 0.842 120.150 119.300 0.013 0.000 2.507 99 C HA 0.297 4.757 4.460 -0.001 0.000 0.301 99 C C 0.619 175.614 174.990 0.008 0.000 1.351 99 C CA -0.585 58.443 59.018 0.016 0.000 1.650 99 C CB -1.827 25.930 27.740 0.028 0.000 1.676 99 C HN 0.383 nan 8.230 nan 0.000 0.594 100 L N 0.860 122.075 121.223 -0.012 0.000 2.454 100 L HA 0.367 4.706 4.340 -0.001 0.000 0.256 100 L C -0.049 176.802 176.870 -0.033 0.000 1.136 100 L CA 0.096 54.919 54.840 -0.029 0.000 0.804 100 L CB 0.706 42.709 42.059 -0.093 0.000 1.181 100 L HN 0.043 nan 8.230 nan 0.000 0.469 101 D N 0.572 120.959 120.400 -0.021 0.000 2.375 101 D HA 0.203 4.843 4.640 -0.001 0.000 0.259 101 D C 0.893 177.193 176.300 -0.000 0.000 1.235 101 D CA -0.418 53.579 54.000 -0.005 0.000 0.924 101 D CB 0.700 41.514 40.800 0.025 0.000 1.143 101 D HN 0.219 nan 8.370 nan 0.000 0.529 102 I N 1.794 122.314 120.570 -0.083 0.000 2.399 102 I HA -0.244 3.925 4.170 -0.001 0.000 0.254 102 I C 1.994 178.193 176.117 0.137 0.000 1.146 102 I CA 1.059 62.304 61.300 -0.092 0.000 1.412 102 I CB -0.654 37.282 38.000 -0.106 0.000 1.076 102 I HN 0.548 nan 8.210 nan 0.000 0.432 103 Q N 0.260 120.103 119.800 0.072 0.000 2.096 103 Q HA -0.090 4.250 4.340 -0.001 0.000 0.204 103 Q C 1.170 177.214 176.000 0.072 0.000 0.982 103 Q CA 0.811 56.653 55.803 0.064 0.000 0.850 103 Q CB -0.611 28.146 28.738 0.032 0.000 0.901 103 Q HN 0.392 nan 8.270 nan 0.000 0.422 104 V N 2.008 121.973 119.914 0.085 0.000 2.406 104 V HA 0.135 4.255 4.120 -0.001 0.000 0.272 104 V C -0.114 176.010 176.094 0.051 0.000 1.043 104 V CA -0.260 62.070 62.300 0.050 0.000 0.915 104 V CB 0.649 32.495 31.823 0.038 0.000 0.988 104 V HN 0.163 nan 8.190 nan 0.000 0.466 105 R N 5.741 126.204 120.500 -0.062 0.000 4.071 105 R HA 0.391 4.730 4.340 -0.001 0.000 0.220 105 R C -0.531 175.656 176.300 -0.187 0.000 1.614 105 R CA 0.064 56.026 56.100 -0.229 0.000 1.505 105 R CB 0.045 30.191 30.300 -0.257 0.000 1.384 105 R HN 0.756 nan 8.270 nan 0.000 0.758 106 E N 0.204 120.336 120.200 -0.114 0.000 2.308 106 E HA 0.156 4.506 4.350 -0.001 0.000 0.275 106 E C -0.824 175.761 176.600 -0.025 0.000 0.890 106 E CA -0.819 55.540 56.400 -0.068 0.000 0.754 106 E CB 2.150 31.829 29.700 -0.034 0.000 1.207 106 E HN 0.077 nan 8.360 nan 0.000 0.426 107 T N 3.021 117.563 114.554 -0.020 0.000 2.778 107 T HA -0.058 4.292 4.350 -0.001 0.000 0.282 107 T C 0.845 175.565 174.700 0.033 0.000 0.983 107 T CA 0.618 62.730 62.100 0.020 0.000 1.193 107 T CB -0.021 68.857 68.868 0.017 0.000 0.938 107 T HN 0.471 nan 8.240 nan 0.000 0.523 108 Q N 1.406 121.242 119.800 0.059 0.000 2.189 108 Q HA 0.526 4.866 4.340 -0.001 0.000 0.223 108 Q C 0.147 176.171 176.000 0.040 0.000 0.828 108 Q CA -0.483 55.349 55.803 0.048 0.000 0.967 108 Q CB 0.872 29.646 28.738 0.060 0.000 1.139 108 Q HN 0.583 nan 8.270 nan 0.000 0.497 109 A N 1.525 124.371 122.820 0.044 0.000 2.429 109 A HA 0.580 4.899 4.320 -0.001 0.000 0.289 109 A C -1.870 175.728 177.584 0.023 0.000 1.043 109 A CA -0.616 51.441 52.037 0.032 0.000 0.722 109 A CB 1.538 20.566 19.000 0.047 0.000 1.243 109 A HN 0.207 nan 8.150 nan 0.000 0.415 110 L N 3.661 124.883 121.223 -0.001 0.000 2.305 110 L HA 0.771 5.110 4.340 -0.001 0.000 0.284 110 L C -1.081 175.760 176.870 -0.049 0.000 1.013 110 L CA -0.324 54.509 54.840 -0.012 0.000 0.819 110 L CB 0.881 42.934 42.059 -0.010 0.000 1.227 110 L HN 0.586 nan 8.230 nan 0.000 0.417 111 I N 6.048 126.587 120.570 -0.052 0.000 2.404 111 I HA 0.427 4.597 4.170 -0.001 0.000 0.293 111 I C -0.811 175.247 176.117 -0.098 0.000 0.992 111 I CA -0.560 60.674 61.300 -0.110 0.000 1.149 111 I CB 1.654 39.623 38.000 -0.051 0.000 1.315 111 I HN 0.454 nan 8.210 nan 0.000 0.446 112 L N 5.674 126.811 121.223 -0.144 0.000 2.365 112 L HA 0.864 5.204 4.340 -0.001 0.000 0.273 112 L C -0.308 176.459 176.870 -0.172 0.000 1.000 112 L CA -0.534 54.225 54.840 -0.136 0.000 0.819 112 L CB 2.005 43.982 42.059 -0.138 0.000 1.284 112 L HN 0.699 nan 8.230 nan 0.000 0.418 113 A N 3.613 126.332 122.820 -0.168 0.000 2.469 113 A HA 0.784 5.104 4.320 -0.001 0.000 0.299 113 A C -2.274 175.138 177.584 -0.287 0.000 1.098 113 A CA -1.287 50.634 52.037 -0.193 0.000 0.737 113 A CB 1.616 20.552 19.000 -0.106 0.000 1.312 113 A HN 0.521 nan 8.150 nan 0.000 0.414 114 P HA -0.039 nan 4.420 nan 0.000 0.221 114 P C 0.663 177.916 177.300 -0.079 0.000 1.150 114 P CA 1.884 64.732 63.100 -0.420 0.000 0.800 114 P CB 0.028 31.550 31.700 -0.298 0.000 0.787 115 T N -4.529 109.990 114.554 -0.059 0.000 2.907 115 T HA 0.458 4.807 4.350 -0.001 0.000 0.290 115 T C 1.099 175.786 174.700 -0.022 0.000 1.066 115 T CA -0.904 61.197 62.100 0.002 0.000 1.012 115 T CB 2.332 71.196 68.868 -0.007 0.000 1.184 115 T HN -0.180 nan 8.240 nan 0.000 0.522 116 R N 0.280 120.778 120.500 -0.003 0.000 2.057 116 R HA -0.005 4.334 4.340 -0.001 0.000 0.229 116 R C 2.159 178.435 176.300 -0.039 0.000 1.136 116 R CA 1.448 57.539 56.100 -0.016 0.000 0.952 116 R CB -0.435 29.866 30.300 0.001 0.000 0.848 116 R HN 0.672 nan 8.270 nan 0.000 0.430 117 E N 0.950 121.122 120.200 -0.047 0.000 2.147 117 E HA -0.221 4.128 4.350 -0.001 0.000 0.199 117 E C 1.729 178.270 176.600 -0.099 0.000 1.005 117 E CA 1.022 57.377 56.400 -0.075 0.000 0.810 117 E CB -0.213 29.414 29.700 -0.123 0.000 0.736 117 E HN 0.120 nan 8.360 nan 0.000 0.460 118 L N 0.100 121.259 121.223 -0.107 0.000 2.044 118 L HA 0.043 4.382 4.340 -0.001 0.000 0.205 118 L C 2.052 178.889 176.870 -0.056 0.000 1.075 118 L CA 1.984 56.767 54.840 -0.095 0.000 0.747 118 L CB -1.016 40.986 42.059 -0.095 0.000 0.903 118 L HN 0.097 nan 8.230 nan 0.000 0.435 119 A N -0.756 122.032 122.820 -0.054 0.000 1.892 119 A HA -0.216 4.104 4.320 -0.001 0.000 0.218 119 A C 2.270 179.825 177.584 -0.049 0.000 1.188 119 A CA 2.438 54.447 52.037 -0.046 0.000 0.631 119 A CB -1.291 17.674 19.000 -0.057 0.000 0.822 119 A HN 0.339 nan 8.150 nan 0.000 0.447 120 V N -0.073 119.808 119.914 -0.055 0.000 2.295 120 V HA -0.339 3.780 4.120 -0.001 0.000 0.246 120 V C 2.742 178.810 176.094 -0.043 0.000 1.049 120 V CA 2.396 64.664 62.300 -0.053 0.000 1.024 120 V CB -0.904 30.894 31.823 -0.042 0.000 0.648 120 V HN 0.812 nan 8.190 nan 0.000 0.447 121 Q N -0.135 119.640 119.800 -0.041 0.000 2.096 121 Q HA -0.223 4.117 4.340 -0.001 0.000 0.204 121 Q C 2.176 178.156 176.000 -0.034 0.000 0.982 121 Q CA 2.196 57.978 55.803 -0.035 0.000 0.850 121 Q CB -0.245 28.465 28.738 -0.046 0.000 0.901 121 Q HN 0.666 nan 8.270 nan 0.000 0.422 122 I N 0.640 121.199 120.570 -0.019 0.000 2.226 122 I HA -0.314 3.855 4.170 -0.001 0.000 0.245 122 I C 2.762 178.867 176.117 -0.021 0.000 1.100 122 I CA 1.544 62.846 61.300 0.003 0.000 1.374 122 I CB -0.518 37.536 38.000 0.089 0.000 1.057 122 I HN 0.460 nan 8.210 nan 0.000 0.413 123 Q N 1.902 121.685 119.800 -0.028 0.000 1.990 123 Q HA -0.239 4.100 4.340 -0.001 0.000 0.200 123 Q C 2.161 178.124 176.000 -0.062 0.000 0.980 123 Q CA 1.630 57.410 55.803 -0.039 0.000 0.832 123 Q CB -0.067 28.642 28.738 -0.048 0.000 0.897 123 Q HN 0.410 nan 8.270 nan 0.000 0.427 124 K N -0.221 120.144 120.400 -0.059 0.000 2.160 124 K HA -0.154 4.166 4.320 -0.001 0.000 0.206 124 K C 2.045 178.573 176.600 -0.121 0.000 1.047 124 K CA 1.155 57.401 56.287 -0.069 0.000 0.930 124 K CB -0.338 32.139 32.500 -0.038 0.000 0.720 124 K HN 0.458 nan 8.250 nan 0.000 0.450 125 G N 1.337 110.059 108.800 -0.130 0.000 2.402 125 G HA2 -0.197 3.762 3.960 -0.001 0.000 0.216 125 G HA3 -0.197 3.762 3.960 -0.001 0.000 0.216 125 G C 1.511 176.218 174.900 -0.323 0.000 1.162 125 G CA 0.313 45.273 45.100 -0.234 0.000 0.777 125 G HN 0.078 nan 8.290 nan 0.000 0.539 126 L N 0.002 121.103 121.223 -0.205 0.000 1.989 126 L HA -0.052 4.288 4.340 -0.001 0.000 0.211 126 L C 2.949 179.696 176.870 -0.206 0.000 1.071 126 L CA 0.904 55.635 54.840 -0.182 0.000 0.749 126 L CB -0.367 41.643 42.059 -0.082 0.000 0.890 126 L HN 0.182 nan 8.230 nan 0.000 0.431 127 L N -0.922 120.203 121.223 -0.164 0.000 2.042 127 L HA -0.267 4.072 4.340 -0.001 0.000 0.210 127 L C 2.770 179.499 176.870 -0.236 0.000 1.076 127 L CA 1.174 55.922 54.840 -0.155 0.000 0.749 127 L CB -0.881 41.116 42.059 -0.104 0.000 0.893 127 L HN 0.311 nan 8.230 nan 0.000 0.432 128 A N 0.612 123.242 122.820 -0.316 0.000 1.829 128 A HA -0.212 4.108 4.320 -0.001 0.000 0.216 128 A C 2.224 179.493 177.584 -0.525 0.000 1.207 128 A CA 1.724 53.501 52.037 -0.432 0.000 0.622 128 A CB -1.020 17.583 19.000 -0.661 0.000 0.846 128 A HN 0.318 nan 8.150 nan 0.000 0.447 129 L N -0.652 120.163 121.223 -0.681 0.000 2.051 129 L HA -0.198 4.141 4.340 -0.001 0.000 0.214 129 L C 2.247 178.900 176.870 -0.363 0.000 1.076 129 L CA 1.214 55.715 54.840 -0.565 0.000 0.758 129 L CB -0.676 41.067 42.059 -0.526 0.000 0.890 129 L HN 0.545 nan 8.230 nan 0.000 0.433 130 G N -1.597 107.028 108.800 -0.292 0.000 3.562 130 G HA2 -0.031 3.929 3.960 -0.001 0.000 0.279 130 G HA3 -0.031 3.929 3.960 -0.001 0.000 0.279 130 G C 0.660 175.434 174.900 -0.208 0.000 1.314 130 G CA -0.058 44.919 45.100 -0.204 0.000 1.189 130 G HN 0.225 nan 8.290 nan 0.000 0.562 131 D N 0.608 120.813 120.400 -0.325 0.000 2.104 131 D HA -0.182 4.458 4.640 -0.001 0.000 0.194 131 D C 1.168 177.294 176.300 -0.290 0.000 0.994 131 D CA 1.028 54.803 54.000 -0.375 0.000 0.830 131 D CB -0.002 40.442 40.800 -0.595 0.000 0.959 131 D HN 0.351 nan 8.370 nan 0.000 0.452 132 Y N -0.295 119.966 120.300 -0.065 0.000 2.488 132 Y HA 0.212 4.761 4.550 -0.001 0.000 0.319 132 Y C 1.405 177.276 175.900 -0.047 0.000 1.212 132 Y CA 0.269 58.341 58.100 -0.047 0.000 1.273 132 Y CB -0.568 37.867 38.460 -0.041 0.000 1.074 132 Y HN 0.116 nan 8.280 nan 0.000 0.503 133 M N -1.022 118.599 119.600 0.034 0.000 2.308 133 M HA 0.116 4.595 4.480 -0.001 0.000 0.269 133 M C -0.006 176.286 176.300 -0.013 0.000 1.040 133 M CA 0.067 55.365 55.300 -0.003 0.000 1.024 133 M CB 0.358 32.925 32.600 -0.056 0.000 1.465 133 M HN 0.032 nan 8.290 nan 0.000 0.517 134 N N 1.784 120.487 118.700 0.004 0.000 2.688 134 N HA -0.129 4.610 4.740 -0.001 0.000 0.258 134 N C -0.850 174.689 175.510 0.049 0.000 1.016 134 N CA 0.358 53.426 53.050 0.030 0.000 0.747 134 N CB -1.177 37.339 38.487 0.049 0.000 0.895 134 N HN 0.240 nan 8.380 nan 0.000 0.543 135 V N 0.519 120.447 119.914 0.024 0.000 2.630 135 V HA 0.349 4.469 4.120 -0.001 0.000 0.305 135 V C -0.340 175.880 176.094 0.210 0.000 1.046 135 V CA -0.632 61.703 62.300 0.058 0.000 0.934 135 V CB 1.959 33.725 31.823 -0.094 0.000 1.003 135 V HN 0.169 nan 8.190 nan 0.000 0.451 136 Q N 4.417 124.508 119.800 0.485 0.000 2.314 136 Q HA 0.456 4.796 4.340 -0.001 0.000 0.259 136 Q C -1.135 174.986 176.000 0.201 0.000 0.951 136 Q CA -0.181 55.771 55.803 0.248 0.000 0.909 136 Q CB 1.358 30.192 28.738 0.160 0.000 1.236 136 Q HN 0.749 nan 8.270 nan 0.000 0.444 137 C N 2.597 121.973 119.300 0.127 0.000 2.381 137 C HA 0.469 4.928 4.460 -0.001 0.000 0.328 137 C C -0.306 174.757 174.990 0.121 0.000 1.190 137 C CA -0.763 58.318 59.018 0.105 0.000 1.369 137 C CB 0.223 27.992 27.740 0.049 0.000 2.029 137 C HN 0.895 nan 8.230 nan 0.000 0.448 138 H N 1.337 120.418 119.070 0.018 0.000 2.569 138 H HA 0.731 5.286 4.556 -0.001 0.000 0.357 138 H C -0.384 174.946 175.328 0.004 0.000 1.153 138 H CA -0.100 55.950 56.048 0.004 0.000 1.193 138 H CB 1.496 31.259 29.762 0.002 0.000 1.602 138 H HN 0.775 nan 8.280 nan 0.000 0.523 139 A N 3.702 126.049 122.820 -0.789 0.000 2.341 139 A HA 0.347 4.666 4.320 -0.001 0.000 0.326 139 A C -0.500 176.668 177.584 -0.694 0.000 1.402 139 A CA -0.578 51.117 52.037 -0.569 0.000 0.957 139 A CB -0.627 18.206 19.000 -0.278 0.000 1.151 139 A HN 0.778 nan 8.150 nan 0.000 0.533 140 C N 4.643 123.712 119.300 -0.384 0.000 2.345 140 C HA 0.511 4.970 4.460 -0.001 0.000 0.349 140 C C 0.482 175.425 174.990 -0.079 0.000 1.130 140 C CA -0.174 58.755 59.018 -0.149 0.000 1.574 140 C CB -2.521 25.209 27.740 -0.018 0.000 2.108 140 C HN 0.682 nan 8.230 nan 0.000 0.516 141 I N 0.803 121.337 120.570 -0.060 0.000 3.042 141 I HA 0.877 5.046 4.170 -0.001 0.000 0.310 141 I C 0.457 176.577 176.117 0.005 0.000 1.117 141 I CA -0.643 60.644 61.300 -0.022 0.000 1.003 141 I CB 1.441 39.421 38.000 -0.033 0.000 1.228 141 I HN 0.461 nan 8.210 nan 0.000 0.443 142 G N 0.743 109.555 108.800 0.020 0.000 2.599 142 G HA2 0.463 4.422 3.960 -0.001 0.000 0.264 142 G HA3 0.463 4.422 3.960 -0.001 0.000 0.264 142 G C 0.810 175.722 174.900 0.020 0.000 1.200 142 G CA -0.147 44.969 45.100 0.026 0.000 0.896 142 G HN 1.815 nan 8.290 nan 0.000 0.536 143 G N -1.304 107.507 108.800 0.019 0.000 2.225 143 G HA2 -0.181 3.779 3.960 -0.001 0.000 0.254 143 G HA3 -0.181 3.779 3.960 -0.001 0.000 0.254 143 G C 0.727 175.636 174.900 0.015 0.000 0.988 143 G CA 1.450 46.559 45.100 0.015 0.000 0.625 143 G HN 1.705 nan 8.290 nan 0.000 0.527 144 T N -1.426 113.139 114.554 0.017 0.000 2.897 144 T HA 0.560 4.909 4.350 -0.001 0.000 0.278 144 T C 0.248 174.961 174.700 0.022 0.000 0.981 144 T CA -0.109 62.004 62.100 0.021 0.000 0.973 144 T CB 1.581 70.467 68.868 0.030 0.000 1.092 144 T HN 0.350 nan 8.240 nan 0.000 0.543 145 N N 0.949 119.663 118.700 0.023 0.000 2.406 145 N HA 0.003 4.743 4.740 -0.001 0.000 0.265 145 N C 1.244 176.766 175.510 0.019 0.000 1.203 145 N CA -0.096 52.964 53.050 0.016 0.000 0.945 145 N CB 0.654 39.147 38.487 0.011 0.000 1.165 145 N HN 0.482 nan 8.380 nan 0.000 0.485 146 V N 4.252 124.175 119.914 0.014 0.000 2.453 146 V HA -0.218 3.901 4.120 -0.001 0.000 0.252 146 V C 2.448 178.543 176.094 0.003 0.000 1.068 146 V CA 2.126 64.433 62.300 0.012 0.000 1.070 146 V CB -1.052 30.773 31.823 0.002 0.000 0.664 146 V HN 0.782 nan 8.190 nan 0.000 0.461 147 G N 1.384 110.183 108.800 -0.002 0.000 2.587 147 G HA2 -0.316 3.644 3.960 -0.001 0.000 0.217 147 G HA3 -0.316 3.644 3.960 -0.001 0.000 0.217 147 G C 1.374 176.263 174.900 -0.017 0.000 1.240 147 G CA 1.107 46.200 45.100 -0.010 0.000 0.794 147 G HN 0.732 nan 8.290 nan 0.000 0.580 148 E N -0.129 120.061 120.200 -0.017 0.000 2.347 148 E HA -0.046 4.303 4.350 -0.001 0.000 0.196 148 E C 1.692 178.258 176.600 -0.057 0.000 1.008 148 E CA 0.861 57.239 56.400 -0.037 0.000 0.852 148 E CB -0.224 29.456 29.700 -0.033 0.000 0.783 148 E HN 0.428 nan 8.360 nan 0.000 0.505 149 D N 1.243 121.639 120.400 -0.008 0.000 2.117 149 D HA -0.141 4.499 4.640 -0.001 0.000 0.197 149 D C 1.923 178.199 176.300 -0.041 0.000 0.987 149 D CA 1.050 55.069 54.000 0.030 0.000 0.829 149 D CB 0.189 41.047 40.800 0.097 0.000 0.961 149 D HN 0.198 nan 8.370 nan 0.000 0.460 150 I N 1.029 121.580 120.570 -0.031 0.000 2.179 150 I HA -0.209 3.960 4.170 -0.001 0.000 0.242 150 I C 2.676 178.759 176.117 -0.056 0.000 1.088 150 I CA 0.801 62.078 61.300 -0.039 0.000 1.357 150 I CB -1.155 36.826 38.000 -0.031 0.000 1.051 150 I HN 0.066 nan 8.210 nan 0.000 0.409 151 R N 1.403 121.867 120.500 -0.061 0.000 2.080 151 R HA -0.251 4.089 4.340 -0.001 0.000 0.236 151 R C 2.353 178.606 176.300 -0.079 0.000 1.137 151 R CA 2.086 58.152 56.100 -0.056 0.000 0.943 151 R CB -0.149 30.116 30.300 -0.058 0.000 0.846 151 R HN 0.062 nan 8.270 nan 0.000 0.431 152 K N 0.361 120.648 120.400 -0.187 0.000 2.063 152 K HA -0.142 4.177 4.320 -0.001 0.000 0.208 152 K C 1.934 178.429 176.600 -0.176 0.000 1.048 152 K CA 1.314 57.428 56.287 -0.287 0.000 0.928 152 K CB -0.416 31.661 32.500 -0.704 0.000 0.713 152 K HN 0.128 nan 8.250 nan 0.000 0.442 153 L N 1.200 122.321 121.223 -0.170 0.000 2.046 153 L HA -0.167 4.173 4.340 -0.001 0.000 0.208 153 L C 1.728 178.580 176.870 -0.029 0.000 1.077 153 L CA 1.850 56.651 54.840 -0.065 0.000 0.747 153 L CB -0.617 41.422 42.059 -0.034 0.000 0.896 153 L HN 0.278 nan 8.230 nan 0.000 0.432 154 D N -1.947 118.439 120.400 -0.023 0.000 2.144 154 D HA -0.255 4.384 4.640 -0.001 0.000 0.199 154 D C 2.032 178.332 176.300 0.001 0.000 0.984 154 D CA 1.112 55.102 54.000 -0.016 0.000 0.834 154 D CB -0.120 40.672 40.800 -0.013 0.000 0.955 154 D HN 0.371 nan 8.370 nan 0.000 0.465 155 Y N 1.077 121.320 120.300 -0.095 0.000 2.165 155 Y HA -0.047 4.503 4.550 -0.001 0.000 0.286 155 Y C 0.878 176.718 175.900 -0.100 0.000 1.155 155 Y CA 1.843 59.889 58.100 -0.091 0.000 1.164 155 Y CB 0.133 38.534 38.460 -0.098 0.000 0.978 155 Y HN 0.046 nan 8.280 nan 0.000 0.513 156 G N 1.568 110.373 108.800 0.009 0.000 3.306 156 G HA2 0.002 3.961 3.960 -0.001 0.000 0.672 156 G HA3 0.002 3.961 3.960 -0.001 0.000 0.672 156 G C -1.730 173.135 174.900 -0.058 0.000 1.212 156 G CA -0.708 44.326 45.100 -0.110 0.000 1.150 156 G HN 0.204 nan 8.290 nan 0.000 0.509 157 Q N 1.524 121.290 119.800 -0.056 0.000 2.316 157 Q HA 0.478 4.817 4.340 -0.001 0.000 0.264 157 Q C 0.876 176.844 176.000 -0.053 0.000 0.987 157 Q CA -0.770 55.017 55.803 -0.027 0.000 0.852 157 Q CB 1.667 30.448 28.738 0.072 0.000 1.287 157 Q HN 0.779 nan 8.270 nan 0.000 0.448 158 H N -0.007 119.093 119.070 0.050 0.000 2.395 158 H HA 0.070 4.626 4.556 -0.001 0.000 0.299 158 H C 0.227 175.573 175.328 0.031 0.000 1.070 158 H CA 0.875 56.942 56.048 0.031 0.000 1.356 158 H CB 0.725 30.503 29.762 0.025 0.000 1.401 158 H HN 0.155 nan 8.280 nan 0.000 0.524 159 V N 1.125 121.142 119.914 0.172 0.000 2.623 159 V HA 0.273 4.392 4.120 -0.001 0.000 0.304 159 V C -0.919 175.229 176.094 0.089 0.000 1.054 159 V CA -0.827 61.538 62.300 0.108 0.000 0.882 159 V CB 2.620 34.499 31.823 0.093 0.000 1.002 159 V HN -0.123 nan 8.190 nan 0.000 0.424 160 V N 3.784 123.736 119.914 0.064 0.000 2.444 160 V HA 0.837 4.956 4.120 -0.001 0.000 0.294 160 V C 0.169 176.270 176.094 0.013 0.000 1.022 160 V CA -0.414 61.917 62.300 0.051 0.000 0.850 160 V CB 1.720 33.581 31.823 0.064 0.000 0.992 160 V HN 1.004 nan 8.190 nan 0.000 0.426 161 A N 3.759 126.569 122.820 -0.017 0.000 2.318 161 A HA 1.008 5.327 4.320 -0.001 0.000 0.317 161 A C 0.154 177.699 177.584 -0.065 0.000 1.159 161 A CA 0.146 52.167 52.037 -0.026 0.000 0.799 161 A CB 1.527 20.530 19.000 0.005 0.000 1.194 161 A HN 1.241 nan 8.150 nan 0.000 0.479 162 G N 0.111 108.877 108.800 -0.057 0.000 2.554 162 G HA2 0.644 4.603 3.960 -0.001 0.000 0.306 162 G HA3 0.644 4.603 3.960 -0.001 0.000 0.306 162 G C -0.387 174.484 174.900 -0.047 0.000 1.320 162 G CA 0.226 45.289 45.100 -0.062 0.000 0.800 162 G HN 1.264 nan 8.290 nan 0.000 0.481 163 T N -0.870 113.669 114.554 -0.026 0.000 2.913 163 T HA 0.534 4.884 4.350 -0.001 0.000 0.287 163 T C -1.614 173.108 174.700 0.037 0.000 1.008 163 T CA -1.227 60.870 62.100 -0.005 0.000 1.067 163 T CB 2.055 70.944 68.868 0.035 0.000 0.996 163 T HN 0.118 nan 8.240 nan 0.000 0.513 164 P HA -0.109 nan 4.420 nan 0.000 0.216 164 P C 1.853 179.245 177.300 0.154 0.000 1.157 164 P CA 1.648 64.813 63.100 0.109 0.000 0.880 164 P CB -0.453 31.359 31.700 0.187 0.000 0.791 165 G N -0.229 108.669 108.800 0.163 0.000 2.628 165 G HA2 -0.339 3.621 3.960 -0.001 0.000 0.217 165 G HA3 -0.339 3.621 3.960 -0.001 0.000 0.217 165 G C 1.811 176.794 174.900 0.138 0.000 1.240 165 G CA 1.534 46.723 45.100 0.150 0.000 0.792 165 G HN 0.175 nan 8.290 nan 0.000 0.593 166 R N 0.022 120.577 120.500 0.091 0.000 2.070 166 R HA -0.011 4.329 4.340 -0.001 0.000 0.233 166 R C 2.758 179.094 176.300 0.060 0.000 1.137 166 R CA 1.579 57.715 56.100 0.060 0.000 0.945 166 R CB -1.062 29.261 30.300 0.038 0.000 0.845 166 R HN 0.217 nan 8.270 nan 0.000 0.430 167 V N 0.715 120.671 119.914 0.071 0.000 2.317 167 V HA -0.271 3.848 4.120 -0.001 0.000 0.251 167 V C 2.105 178.261 176.094 0.103 0.000 1.065 167 V CA 2.126 64.467 62.300 0.068 0.000 1.049 167 V CB -0.723 31.137 31.823 0.062 0.000 0.651 167 V HN 0.317 nan 8.190 nan 0.000 0.450 168 F N 1.366 121.301 119.950 -0.024 0.000 2.206 168 F HA -0.094 4.432 4.527 -0.001 0.000 0.298 168 F C 2.142 177.896 175.800 -0.077 0.000 1.090 168 F CA 1.795 59.766 58.000 -0.048 0.000 1.323 168 F CB -0.539 38.458 39.000 -0.005 0.000 1.028 168 F HN 0.330 nan 8.300 nan 0.000 0.492 169 D N -0.482 119.864 120.400 -0.090 0.000 2.144 169 D HA -0.208 4.431 4.640 -0.001 0.000 0.199 169 D C 2.082 178.264 176.300 -0.197 0.000 0.984 169 D CA 1.557 55.451 54.000 -0.176 0.000 0.834 169 D CB 0.044 40.815 40.800 -0.047 0.000 0.955 169 D HN 0.117 nan 8.370 nan 0.000 0.465 170 M N -0.120 119.404 119.600 -0.126 0.000 2.319 170 M HA 0.024 4.503 4.480 -0.001 0.000 0.265 170 M C 2.198 178.394 176.300 -0.173 0.000 1.068 170 M CA 0.749 55.983 55.300 -0.110 0.000 1.118 170 M CB -0.598 31.978 32.600 -0.040 0.000 1.395 170 M HN 0.242 nan 8.290 nan 0.000 0.435 171 I N -0.640 119.781 120.570 -0.248 0.000 2.353 171 I HA -0.236 3.933 4.170 -0.001 0.000 0.248 171 I C 2.636 178.451 176.117 -0.503 0.000 1.119 171 I CA 0.810 61.900 61.300 -0.349 0.000 1.417 171 I CB -0.286 37.483 38.000 -0.384 0.000 1.078 171 I HN 0.278 nan 8.210 nan 0.000 0.421 172 R N 0.790 120.932 120.500 -0.597 0.000 2.081 172 R HA -0.099 4.240 4.340 -0.001 0.000 0.235 172 R C 2.114 178.229 176.300 -0.308 0.000 1.131 172 R CA 1.249 57.023 56.100 -0.543 0.000 0.960 172 R CB -0.143 29.821 30.300 -0.560 0.000 0.856 172 R HN 0.330 nan 8.270 nan 0.000 0.436 173 R N 0.277 120.633 120.500 -0.239 0.000 2.323 173 R HA 0.075 4.414 4.340 -0.001 0.000 0.198 173 R C 0.349 176.571 176.300 -0.131 0.000 0.988 173 R CA 0.159 56.168 56.100 -0.152 0.000 1.041 173 R CB -0.009 30.221 30.300 -0.117 0.000 0.926 173 R HN 0.196 nan 8.270 nan 0.000 0.476 174 R N -0.915 119.487 120.500 -0.163 0.000 3.863 174 R HA -0.210 4.129 4.340 -0.001 0.000 0.313 174 R C 1.211 177.458 176.300 -0.090 0.000 1.202 174 R CA 0.732 56.760 56.100 -0.121 0.000 0.852 174 R CB -1.990 28.258 30.300 -0.086 0.000 1.292 174 R HN 0.157 nan 8.270 nan 0.000 0.519 175 S N -0.162 115.483 115.700 -0.092 0.000 2.383 175 S HA -0.011 4.459 4.470 -0.001 0.000 0.227 175 S C 0.678 175.244 174.600 -0.056 0.000 1.026 175 S CA 0.690 58.851 58.200 -0.066 0.000 0.981 175 S CB 0.155 63.318 63.200 -0.061 0.000 0.818 175 S HN 0.239 nan 8.310 nan 0.000 0.472 176 L N 3.189 124.373 121.223 -0.066 0.000 2.296 176 L HA 0.537 4.876 4.340 -0.001 0.000 0.286 176 L C -0.823 176.016 176.870 -0.052 0.000 1.023 176 L CA -0.396 54.416 54.840 -0.047 0.000 0.812 176 L CB 1.225 43.261 42.059 -0.038 0.000 1.223 176 L HN 0.012 nan 8.230 nan 0.000 0.421 177 R N 2.900 123.379 120.500 -0.036 0.000 2.229 177 R HA 0.340 4.680 4.340 -0.001 0.000 0.328 177 R C 0.904 177.196 176.300 -0.015 0.000 1.009 177 R CA 0.153 56.236 56.100 -0.028 0.000 0.864 177 R CB 0.929 31.212 30.300 -0.029 0.000 1.085 177 R HN 0.781 nan 8.270 nan 0.000 0.453 178 T N -1.073 113.479 114.554 -0.003 0.000 3.100 178 T HA -0.025 4.325 4.350 -0.001 0.000 0.253 178 T C 1.603 176.304 174.700 0.001 0.000 1.118 178 T CA 0.024 62.127 62.100 0.005 0.000 1.058 178 T CB 0.159 69.043 68.868 0.026 0.000 0.953 178 T HN 0.544 nan 8.240 nan 0.000 0.515 179 R N 1.593 122.093 120.500 -0.000 0.000 2.119 179 R HA -0.120 4.220 4.340 -0.001 0.000 0.246 179 R C 2.419 178.716 176.300 -0.004 0.000 1.146 179 R CA 1.873 57.971 56.100 -0.003 0.000 0.962 179 R CB -0.845 29.452 30.300 -0.005 0.000 0.863 179 R HN 0.461 nan 8.270 nan 0.000 0.442 180 A N 1.196 124.015 122.820 -0.003 0.000 2.016 180 A HA 0.125 4.444 4.320 -0.001 0.000 0.217 180 A C 1.170 178.759 177.584 0.008 0.000 1.162 180 A CA 0.156 52.195 52.037 0.003 0.000 0.662 180 A CB -0.232 18.771 19.000 0.006 0.000 0.812 180 A HN 0.325 nan 8.150 nan 0.000 0.450 181 I N 0.882 121.454 120.570 0.004 0.000 2.906 181 I HA -0.137 4.032 4.170 -0.001 0.000 0.301 181 I C 1.138 177.254 176.117 -0.002 0.000 1.221 181 I CA 0.865 62.167 61.300 0.004 0.000 1.435 181 I CB 0.510 38.508 38.000 -0.004 0.000 1.345 181 I HN 0.472 nan 8.210 nan 0.000 0.558 182 K N 6.093 126.496 120.400 0.006 0.000 2.520 182 K HA 0.428 4.747 4.320 -0.001 0.000 0.206 182 K C -0.101 176.504 176.600 0.008 0.000 1.122 182 K CA -0.353 55.937 56.287 0.005 0.000 1.045 182 K CB 0.971 33.478 32.500 0.012 0.000 0.932 182 K HN 0.546 nan 8.250 nan 0.000 0.571 183 M N 2.043 121.646 119.600 0.005 0.000 2.284 183 M HA 0.305 4.784 4.480 -0.001 0.000 0.281 183 M C -2.333 173.960 176.300 -0.011 0.000 1.083 183 M CA -1.035 54.268 55.300 0.005 0.000 0.965 183 M CB 2.319 34.928 32.600 0.015 0.000 1.717 183 M HN 0.204 nan 8.290 nan 0.000 0.479 184 L N 6.249 127.463 121.223 -0.015 0.000 2.325 184 L HA 0.775 5.114 4.340 -0.001 0.000 0.281 184 L C -1.754 175.068 176.870 -0.080 0.000 1.004 184 L CA -0.386 54.432 54.840 -0.036 0.000 0.823 184 L CB 1.818 43.877 42.059 -0.001 0.000 1.236 184 L HN 0.483 nan 8.230 nan 0.000 0.415 185 V N 6.440 126.256 119.914 -0.163 0.000 2.448 185 V HA 0.452 4.572 4.120 -0.001 0.000 0.295 185 V C -0.183 175.718 176.094 -0.321 0.000 1.025 185 V CA -0.563 61.556 62.300 -0.301 0.000 0.859 185 V CB 1.701 33.188 31.823 -0.559 0.000 0.988 185 V HN 0.587 nan 8.190 nan 0.000 0.431 186 L N 3.880 124.937 121.223 -0.277 0.000 2.277 186 L HA 0.490 4.829 4.340 -0.001 0.000 0.284 186 L C -0.424 176.307 176.870 -0.232 0.000 1.028 186 L CA -0.367 54.331 54.840 -0.238 0.000 0.835 186 L CB 1.340 43.286 42.059 -0.188 0.000 1.215 186 L HN 0.592 nan 8.230 nan 0.000 0.425 187 D N 3.689 123.948 120.400 -0.235 0.000 2.255 187 D HA 0.111 4.751 4.640 -0.001 0.000 0.249 187 D C 0.267 176.515 176.300 -0.088 0.000 1.078 187 D CA 0.292 54.229 54.000 -0.104 0.000 0.896 187 D CB 0.844 41.654 40.800 0.017 0.000 1.194 187 D HN 0.391 nan 8.370 nan 0.000 0.429 188 E N 1.600 121.781 120.200 -0.031 0.000 2.416 188 E HA -0.245 4.105 4.350 -0.001 0.000 0.249 188 E C 0.806 177.358 176.600 -0.081 0.000 1.124 188 E CA 0.723 57.086 56.400 -0.062 0.000 0.732 188 E CB -1.935 27.683 29.700 -0.136 0.000 1.286 188 E HN 0.528 nan 8.360 nan 0.000 0.394 189 A N 1.466 124.256 122.820 -0.050 0.000 1.892 189 A HA -0.290 4.030 4.320 -0.001 0.000 0.218 189 A C 1.933 179.505 177.584 -0.019 0.000 1.188 189 A CA 2.223 54.229 52.037 -0.052 0.000 0.631 189 A CB -0.381 18.607 19.000 -0.020 0.000 0.822 189 A HN 0.518 nan 8.150 nan 0.000 0.447 190 D N -0.233 120.180 120.400 0.023 0.000 2.265 190 D HA -0.222 4.417 4.640 -0.001 0.000 0.208 190 D C 1.553 177.879 176.300 0.043 0.000 0.977 190 D CA 1.730 55.760 54.000 0.051 0.000 0.871 190 D CB -0.335 40.520 40.800 0.092 0.000 0.925 190 D HN 0.624 nan 8.370 nan 0.000 0.485 191 E N -0.331 119.871 120.200 0.003 0.000 2.102 191 E HA -0.021 4.328 4.350 -0.001 0.000 0.190 191 E C 2.055 178.655 176.600 0.000 0.000 0.971 191 E CA 0.452 56.858 56.400 0.011 0.000 0.821 191 E CB -0.128 29.540 29.700 -0.053 0.000 0.777 191 E HN 0.019 nan 8.360 nan 0.000 0.460 192 M N 0.270 119.795 119.600 -0.126 0.000 2.630 192 M HA 0.078 4.558 4.480 -0.001 0.000 0.254 192 M C 1.146 177.417 176.300 -0.050 0.000 1.092 192 M CA 0.911 56.090 55.300 -0.202 0.000 1.087 192 M CB -0.150 32.285 32.600 -0.274 0.000 1.453 192 M HN 0.229 nan 8.290 nan 0.000 0.509 193 L N -1.675 119.549 121.223 0.002 0.000 2.781 193 L HA 0.192 4.532 4.340 -0.001 0.000 0.245 193 L C 0.936 177.845 176.870 0.065 0.000 1.118 193 L CA -0.119 54.737 54.840 0.028 0.000 0.918 193 L CB 0.146 42.236 42.059 0.051 0.000 1.246 193 L HN 0.284 nan 8.230 nan 0.000 0.526 194 N N 1.529 120.279 118.700 0.084 0.000 2.530 194 N HA 0.047 4.786 4.740 -0.001 0.000 0.273 194 N C -0.367 175.190 175.510 0.078 0.000 1.173 194 N CA -0.352 52.746 53.050 0.080 0.000 0.967 194 N CB 0.711 39.249 38.487 0.085 0.000 1.109 194 N HN 0.039 nan 8.380 nan 0.000 0.453 195 K N 1.768 122.195 120.400 0.047 0.000 2.405 195 K HA -0.020 4.300 4.320 -0.001 0.000 0.273 195 K C 0.737 177.344 176.600 0.011 0.000 1.116 195 K CA 0.699 57.000 56.287 0.024 0.000 1.155 195 K CB 0.216 32.722 32.500 0.009 0.000 0.858 195 K HN 0.858 nan 8.250 nan 0.000 0.477 196 G N 2.041 110.836 108.800 -0.009 0.000 2.738 196 G HA2 -0.172 3.787 3.960 -0.001 0.000 0.195 196 G HA3 -0.172 3.787 3.960 -0.001 0.000 0.195 196 G C 0.165 174.946 174.900 -0.198 0.000 1.001 196 G CA -0.575 44.466 45.100 -0.099 0.000 0.759 196 G HN 0.539 nan 8.290 nan 0.000 0.494 197 F N 0.297 120.234 119.950 -0.021 0.000 2.964 197 F HA 0.405 4.932 4.527 -0.001 0.000 0.371 197 F C 1.796 177.568 175.800 -0.046 0.000 1.026 197 F CA 0.384 58.365 58.000 -0.032 0.000 1.106 197 F CB 0.473 39.453 39.000 -0.033 0.000 1.135 197 F HN 0.118 nan 8.300 nan 0.000 0.557 198 K N 0.581 121.063 120.400 0.136 0.000 2.057 198 K HA -0.113 4.206 4.320 -0.001 0.000 0.206 198 K C 1.684 178.311 176.600 0.044 0.000 1.050 198 K CA 1.634 57.954 56.287 0.055 0.000 0.935 198 K CB 0.124 32.640 32.500 0.027 0.000 0.715 198 K HN -0.009 nan 8.250 nan 0.000 0.439 199 E N 0.969 121.193 120.200 0.039 0.000 2.110 199 E HA -0.201 4.148 4.350 -0.001 0.000 0.193 199 E C 2.080 178.690 176.600 0.017 0.000 0.988 199 E CA 1.257 57.685 56.400 0.047 0.000 0.804 199 E CB -0.111 29.599 29.700 0.016 0.000 0.745 199 E HN 0.501 nan 8.360 nan 0.000 0.458 200 Q N -0.066 119.735 119.800 0.002 0.000 2.124 200 Q HA -0.126 4.213 4.340 -0.001 0.000 0.202 200 Q C 2.149 178.102 176.000 -0.078 0.000 0.977 200 Q CA 0.856 56.622 55.803 -0.062 0.000 0.850 200 Q CB -0.118 28.669 28.738 0.081 0.000 0.901 200 Q HN 0.185 nan 8.270 nan 0.000 0.429 201 I N -0.224 120.345 120.570 -0.001 0.000 2.252 201 I HA -0.242 3.928 4.170 -0.001 0.000 0.245 201 I C 2.132 178.250 176.117 0.002 0.000 1.102 201 I CA 1.084 62.364 61.300 -0.034 0.000 1.385 201 I CB -0.825 37.118 38.000 -0.096 0.000 1.064 201 I HN 0.174 nan 8.210 nan 0.000 0.414 202 Y N 2.033 122.266 120.300 -0.112 0.000 2.081 202 Y HA -0.335 4.215 4.550 -0.001 0.000 0.280 202 Y C 2.305 178.197 175.900 -0.013 0.000 1.163 202 Y CA 1.899 59.959 58.100 -0.066 0.000 1.135 202 Y CB -0.695 37.722 38.460 -0.072 0.000 0.970 202 Y HN 0.261 nan 8.280 nan 0.000 0.498 203 D N -0.552 119.699 120.400 -0.249 0.000 2.149 203 D HA -0.198 4.442 4.640 -0.001 0.000 0.194 203 D C 2.379 178.602 176.300 -0.128 0.000 1.001 203 D CA 2.015 55.751 54.000 -0.440 0.000 0.849 203 D CB -0.483 39.628 40.800 -1.149 0.000 0.939 203 D HN 0.351 nan 8.370 nan 0.000 0.449 204 V N 0.188 120.064 119.914 -0.063 0.000 2.379 204 V HA -0.225 3.895 4.120 -0.001 0.000 0.245 204 V C 2.165 178.348 176.094 0.148 0.000 1.044 204 V CA 1.039 63.444 62.300 0.175 0.000 1.036 204 V CB -0.728 31.161 31.823 0.110 0.000 0.664 204 V HN 0.148 nan 8.190 nan 0.000 0.453 205 Y N 1.669 121.933 120.300 -0.060 0.000 2.193 205 Y HA -0.270 4.279 4.550 -0.001 0.000 0.285 205 Y C 2.663 178.509 175.900 -0.091 0.000 1.166 205 Y CA 1.747 59.806 58.100 -0.069 0.000 1.181 205 Y CB -0.159 38.256 38.460 -0.074 0.000 0.976 205 Y HN 0.148 nan 8.280 nan 0.000 0.520 206 R N -1.478 118.961 120.500 -0.103 0.000 2.152 206 R HA -0.179 4.161 4.340 -0.001 0.000 0.232 206 R C 1.089 177.199 176.300 -0.317 0.000 1.117 206 R CA 1.546 57.483 56.100 -0.272 0.000 0.981 206 R CB -0.479 29.549 30.300 -0.453 0.000 0.870 206 R HN 0.428 nan 8.270 nan 0.000 0.451 207 Y N 0.471 120.721 120.300 -0.082 0.000 2.461 207 Y HA 0.204 4.753 4.550 -0.001 0.000 0.277 207 Y C 0.531 176.374 175.900 -0.095 0.000 1.182 207 Y CA -0.211 57.855 58.100 -0.057 0.000 1.276 207 Y CB 0.289 38.750 38.460 0.002 0.000 1.087 207 Y HN -0.116 nan 8.280 nan 0.000 0.519 208 L N 1.898 123.077 121.223 -0.073 0.000 2.334 208 L HA 0.346 4.685 4.340 -0.001 0.000 0.277 208 L C -2.184 174.601 176.870 -0.141 0.000 1.075 208 L CA -2.315 52.452 54.840 -0.122 0.000 0.804 208 L CB 0.522 42.440 42.059 -0.234 0.000 1.174 208 L HN -0.131 nan 8.230 nan 0.000 0.438 209 P HA 0.085 nan 4.420 nan 0.000 0.265 209 P C -2.451 174.797 177.300 -0.086 0.000 1.193 209 P CA -0.766 62.295 63.100 -0.066 0.000 0.765 209 P CB -0.202 31.475 31.700 -0.038 0.000 0.823 210 P HA 0.080 nan 4.420 nan 0.000 0.267 210 P C 0.042 177.326 177.300 -0.027 0.000 1.200 210 P CA 0.911 63.982 63.100 -0.049 0.000 0.772 210 P CB 0.145 31.830 31.700 -0.025 0.000 0.855 211 A N 1.103 123.919 122.820 -0.008 0.000 2.996 211 A HA -0.140 4.180 4.320 -0.001 0.000 0.257 211 A C 0.524 178.112 177.584 0.007 0.000 1.394 211 A CA 0.707 52.751 52.037 0.012 0.000 0.820 211 A CB -2.768 16.238 19.000 0.010 0.000 1.054 211 A HN 0.460 nan 8.150 nan 0.000 0.619 212 T N 1.246 115.794 114.554 -0.011 0.000 2.737 212 T HA 0.385 4.734 4.350 -0.001 0.000 0.296 212 T C 0.301 175.022 174.700 0.035 0.000 0.922 212 T CA 0.502 62.595 62.100 -0.011 0.000 1.079 212 T CB 0.956 69.783 68.868 -0.069 0.000 0.892 212 T HN 0.689 nan 8.240 nan 0.000 0.514 213 Q N 3.356 123.177 119.800 0.035 0.000 2.286 213 Q HA 0.161 4.500 4.340 -0.001 0.000 0.290 213 Q C -0.977 175.061 176.000 0.064 0.000 1.049 213 Q CA 0.043 55.876 55.803 0.050 0.000 0.923 213 Q CB 0.413 29.173 28.738 0.036 0.000 1.183 213 Q HN 0.401 nan 8.270 nan 0.000 0.383 214 V N 5.203 125.175 119.914 0.097 0.000 2.459 214 V HA 0.457 4.576 4.120 -0.001 0.000 0.295 214 V C -0.631 175.507 176.094 0.073 0.000 1.029 214 V CA -0.637 61.733 62.300 0.116 0.000 0.874 214 V CB 1.917 33.886 31.823 0.244 0.000 0.985 214 V HN 0.654 nan 8.190 nan 0.000 0.438 215 V N 6.454 126.381 119.914 0.021 0.000 2.525 215 V HA 0.514 4.633 4.120 -0.001 0.000 0.299 215 V C -0.544 175.525 176.094 -0.042 0.000 1.034 215 V CA -0.519 61.778 62.300 -0.006 0.000 0.863 215 V CB 1.760 33.562 31.823 -0.035 0.000 0.999 215 V HN 0.629 nan 8.190 nan 0.000 0.423 216 L N 5.845 127.067 121.223 -0.002 0.000 2.313 216 L HA 0.695 5.035 4.340 -0.001 0.000 0.283 216 L C -0.995 175.876 176.870 0.001 0.000 1.013 216 L CA -0.488 54.345 54.840 -0.011 0.000 0.816 216 L CB 1.859 43.944 42.059 0.042 0.000 1.236 216 L HN 0.463 nan 8.230 nan 0.000 0.419 217 I N 2.258 122.826 120.570 -0.004 0.000 2.498 217 I HA 0.611 4.780 4.170 -0.001 0.000 0.290 217 I C -0.248 175.912 176.117 0.072 0.000 1.032 217 I CA 0.107 61.446 61.300 0.065 0.000 1.073 217 I CB 2.216 40.315 38.000 0.166 0.000 1.251 217 I HN 0.560 nan 8.210 nan 0.000 0.426 218 S N 2.949 118.702 115.700 0.089 0.000 2.565 218 S HA 0.695 5.164 4.470 -0.001 0.000 0.274 218 S C 0.266 174.935 174.600 0.116 0.000 1.144 218 S CA 0.159 58.429 58.200 0.117 0.000 0.849 218 S CB 1.317 64.580 63.200 0.106 0.000 1.103 218 S HN 0.702 nan 8.310 nan 0.000 0.455 219 A N 1.687 124.601 122.820 0.156 0.000 1.975 219 A HA 0.299 4.618 4.320 -0.001 0.000 0.215 219 A C 1.012 178.599 177.584 0.004 0.000 1.170 219 A CA 1.515 53.573 52.037 0.035 0.000 0.656 219 A CB -0.618 18.338 19.000 -0.074 0.000 0.821 219 A HN 1.274 nan 8.150 nan 0.000 0.449 220 T N -2.005 112.604 114.554 0.090 0.000 2.807 220 T HA 0.677 5.026 4.350 -0.001 0.000 0.279 220 T C -0.748 174.037 174.700 0.142 0.000 0.993 220 T CA -0.487 61.687 62.100 0.123 0.000 0.970 220 T CB 1.314 70.287 68.868 0.176 0.000 0.950 220 T HN 0.078 nan 8.240 nan 0.000 0.441 221 L N 3.509 124.805 121.223 0.122 0.000 2.480 221 L HA 0.359 4.698 4.340 -0.001 0.000 0.253 221 L C -2.553 174.383 176.870 0.110 0.000 1.324 221 L CA -1.929 52.964 54.840 0.090 0.000 0.916 221 L CB 1.463 43.544 42.059 0.037 0.000 1.160 221 L HN 0.451 nan 8.230 nan 0.000 0.503 222 P HA -0.079 nan 4.420 nan 0.000 0.266 222 P C 0.801 178.204 177.300 0.171 0.000 1.193 222 P CA 0.119 63.320 63.100 0.169 0.000 0.770 222 P CB 0.560 32.345 31.700 0.141 0.000 0.836 223 H N 3.177 122.332 119.070 0.142 0.000 2.319 223 H HA -0.191 4.364 4.556 -0.001 0.000 0.297 223 H C 1.256 176.680 175.328 0.160 0.000 1.097 223 H CA 2.333 58.494 56.048 0.189 0.000 1.285 223 H CB 0.162 30.035 29.762 0.184 0.000 1.368 223 H HN 0.545 nan 8.280 nan 0.000 0.495 224 E N 0.108 120.462 120.200 0.256 0.000 2.086 224 E HA -0.197 4.153 4.350 -0.001 0.000 0.200 224 E C 2.336 178.982 176.600 0.075 0.000 1.012 224 E CA 1.294 57.793 56.400 0.165 0.000 0.812 224 E CB -0.043 29.729 29.700 0.119 0.000 0.743 224 E HN 0.382 nan 8.360 nan 0.000 0.453 225 I N 1.369 121.969 120.570 0.052 0.000 2.208 225 I HA -0.245 3.924 4.170 -0.001 0.000 0.245 225 I C 2.469 178.534 176.117 -0.086 0.000 1.097 225 I CA 1.298 62.605 61.300 0.012 0.000 1.363 225 I CB -1.174 36.843 38.000 0.028 0.000 1.051 225 I HN 0.180 nan 8.210 nan 0.000 0.413 226 L N 0.278 121.390 121.223 -0.185 0.000 2.131 226 L HA -0.207 4.132 4.340 -0.001 0.000 0.210 226 L C 2.489 179.107 176.870 -0.419 0.000 1.092 226 L CA 1.324 55.865 54.840 -0.498 0.000 0.759 226 L CB -0.550 40.989 42.059 -0.866 0.000 0.903 226 L HN 0.345 nan 8.230 nan 0.000 0.435 227 E N 0.419 120.560 120.200 -0.099 0.000 2.106 227 E HA -0.243 4.106 4.350 -0.001 0.000 0.192 227 E C 2.082 178.661 176.600 -0.035 0.000 0.984 227 E CA 1.507 57.949 56.400 0.070 0.000 0.806 227 E CB -0.188 29.603 29.700 0.152 0.000 0.750 227 E HN 0.591 nan 8.360 nan 0.000 0.458 228 M N 0.778 120.332 119.600 -0.077 0.000 2.618 228 M HA 0.083 4.563 4.480 -0.001 0.000 0.240 228 M C 1.706 177.812 176.300 -0.324 0.000 1.123 228 M CA 1.112 56.340 55.300 -0.121 0.000 1.060 228 M CB -0.256 32.325 32.600 -0.032 0.000 1.535 228 M HN -0.079 nan 8.290 nan 0.000 0.507 229 T N -0.701 113.604 114.554 -0.415 0.000 2.915 229 T HA -0.141 4.208 4.350 -0.001 0.000 0.269 229 T C 1.606 175.863 174.700 -0.739 0.000 1.071 229 T CA 1.464 63.101 62.100 -0.770 0.000 1.132 229 T CB -0.949 67.633 68.868 -0.476 0.000 0.878 229 T HN 0.650 nan 8.240 nan 0.000 0.479 230 N N 2.386 120.846 118.700 -0.399 0.000 2.258 230 N HA -0.173 4.566 4.740 -0.001 0.000 0.187 230 N C 1.515 176.863 175.510 -0.271 0.000 1.012 230 N CA 1.157 54.051 53.050 -0.260 0.000 0.870 230 N CB -0.379 38.026 38.487 -0.138 0.000 0.977 230 N HN 0.302 nan 8.380 nan 0.000 0.434 231 K N 0.774 120.968 120.400 -0.343 0.000 1.985 231 K HA -0.097 4.222 4.320 -0.001 0.000 0.210 231 K C 1.741 178.240 176.600 -0.169 0.000 1.047 231 K CA 1.444 57.602 56.287 -0.216 0.000 0.932 231 K CB -0.691 31.721 32.500 -0.146 0.000 0.716 231 K HN 0.588 nan 8.250 nan 0.000 0.439 232 F N -0.955 118.907 119.950 -0.146 0.000 2.664 232 F HA 0.429 4.956 4.527 -0.001 0.000 0.303 232 F C 0.674 176.456 175.800 -0.029 0.000 1.092 232 F CA -0.667 57.212 58.000 -0.202 0.000 1.305 232 F CB -0.188 38.492 39.000 -0.533 0.000 1.054 232 F HN -0.213 nan 8.300 nan 0.000 0.565 233 M N 0.065 119.554 119.600 -0.184 0.000 2.819 233 M HA 0.581 5.061 4.480 -0.001 0.000 0.300 233 M C -0.885 175.391 176.300 -0.040 0.000 1.237 233 M CA -0.649 54.625 55.300 -0.043 0.000 0.813 233 M CB 2.466 34.986 32.600 -0.134 0.000 1.755 233 M HN -0.158 nan 8.290 nan 0.000 0.484 234 T N 0.145 114.695 114.554 -0.007 0.000 3.011 234 T HA 0.195 4.544 4.350 -0.001 0.000 0.303 234 T C -1.067 173.629 174.700 -0.006 0.000 0.997 234 T CA -0.550 61.548 62.100 -0.004 0.000 1.007 234 T CB 1.059 69.941 68.868 0.024 0.000 1.017 234 T HN 0.854 nan 8.240 nan 0.000 0.443 235 D N 3.534 123.925 120.400 -0.014 0.000 2.829 235 D HA -0.123 4.517 4.640 -0.001 0.000 0.219 235 D C -1.897 174.399 176.300 -0.007 0.000 1.239 235 D CA 0.242 54.238 54.000 -0.007 0.000 0.685 235 D CB -0.060 40.742 40.800 0.004 0.000 0.950 235 D HN 0.273 nan 8.370 nan 0.000 0.398 236 P HA 0.159 nan 4.420 nan 0.000 0.274 236 P C 0.133 177.425 177.300 -0.013 0.000 1.237 236 P CA -0.626 62.463 63.100 -0.020 0.000 0.793 236 P CB 0.758 32.429 31.700 -0.047 0.000 0.977 237 I N 2.680 123.248 120.570 -0.004 0.000 2.428 237 I HA 0.252 4.422 4.170 -0.001 0.000 0.289 237 I C 1.171 177.284 176.117 -0.008 0.000 1.019 237 I CA -0.306 60.995 61.300 0.002 0.000 1.351 237 I CB 0.415 38.422 38.000 0.012 0.000 1.412 237 I HN 0.333 nan 8.210 nan 0.000 0.513 238 R N 6.646 127.142 120.500 -0.007 0.000 2.562 238 R HA 0.701 5.041 4.340 -0.001 0.000 0.298 238 R C -0.907 175.394 176.300 0.002 0.000 0.961 238 R CA -0.676 55.414 56.100 -0.017 0.000 0.881 238 R CB 2.258 32.540 30.300 -0.031 0.000 1.159 238 R HN 0.485 nan 8.270 nan 0.000 0.450 239 I N 5.182 125.754 120.570 0.003 0.000 2.583 239 I HA 0.259 4.428 4.170 -0.001 0.000 0.276 239 I C -0.739 175.385 176.117 0.012 0.000 1.089 239 I CA -0.303 61.004 61.300 0.012 0.000 1.103 239 I CB 0.924 38.934 38.000 0.016 0.000 1.209 239 I HN 0.318 nan 8.210 nan 0.000 0.484 240 L N 5.430 126.663 121.223 0.017 0.000 2.332 240 L HA 0.752 5.091 4.340 -0.001 0.000 0.269 240 L C -0.472 176.413 176.870 0.025 0.000 1.016 240 L CA -1.263 53.591 54.840 0.022 0.000 0.809 240 L CB 2.006 44.085 42.059 0.034 0.000 1.280 240 L HN 0.095 nan 8.230 nan 0.000 0.447 241 V N 0.461 120.392 119.914 0.028 0.000 2.531 241 V HA 0.322 4.442 4.120 -0.001 0.000 0.301 241 V C -0.189 175.924 176.094 0.032 0.000 1.034 241 V CA -1.053 61.260 62.300 0.021 0.000 0.865 241 V CB 1.536 33.363 31.823 0.007 0.000 0.995 241 V HN 0.606 nan 8.190 nan 0.000 0.424 242 K N 2.899 123.314 120.400 0.025 0.000 2.382 242 K HA 0.146 4.465 4.320 -0.001 0.000 0.275 242 K C 1.403 178.014 176.600 0.019 0.000 1.009 242 K CA -0.260 56.041 56.287 0.023 0.000 0.970 242 K CB 0.935 33.441 32.500 0.009 0.000 0.934 242 K HN 0.772 nan 8.250 nan 0.000 0.479 243 R N 1.535 122.040 120.500 0.009 0.000 2.159 243 R HA -0.154 4.185 4.340 -0.001 0.000 0.237 243 R C 0.726 177.066 176.300 0.066 0.000 1.131 243 R CA 1.945 58.069 56.100 0.040 0.000 0.982 243 R CB -0.276 29.914 30.300 -0.183 0.000 0.868 243 R HN 0.637 nan 8.270 nan 0.000 0.453 244 D N 0.336 120.728 120.400 -0.012 0.000 2.319 244 D HA -0.063 4.576 4.640 -0.001 0.000 0.230 244 D C 0.488 176.792 176.300 0.007 0.000 1.094 244 D CA 0.313 54.314 54.000 0.002 0.000 0.856 244 D CB 0.253 41.036 40.800 -0.029 0.000 0.915 244 D HN 0.582 nan 8.370 nan 0.000 0.517 245 E N -0.891 119.310 120.200 0.002 0.000 2.606 245 E HA 0.125 4.474 4.350 -0.001 0.000 0.224 245 E C 1.315 177.894 176.600 -0.035 0.000 0.930 245 E CA -0.215 56.176 56.400 -0.015 0.000 1.125 245 E CB 0.469 30.161 29.700 -0.013 0.000 1.123 245 E HN 0.002 nan 8.360 nan 0.000 0.522 246 L N 1.737 122.936 121.223 -0.040 0.000 2.217 246 L HA 0.003 4.342 4.340 -0.001 0.000 0.211 246 L C 1.065 177.838 176.870 -0.162 0.000 1.107 246 L CA 1.183 55.966 54.840 -0.095 0.000 0.783 246 L CB -0.171 41.828 42.059 -0.100 0.000 0.919 246 L HN 0.019 nan 8.230 nan 0.000 0.442 247 T N -1.186 113.271 114.554 -0.162 0.000 2.918 247 T HA 0.230 4.580 4.350 -0.001 0.000 0.302 247 T C 0.122 174.756 174.700 -0.109 0.000 1.045 247 T CA -0.602 61.401 62.100 -0.161 0.000 1.114 247 T CB 0.546 69.353 68.868 -0.102 0.000 0.965 247 T HN 0.073 nan 8.240 nan 0.000 0.540 248 L N 3.091 124.248 121.223 -0.110 0.000 2.278 248 L HA 0.207 4.547 4.340 -0.001 0.000 0.287 248 L C 1.741 178.567 176.870 -0.074 0.000 1.072 248 L CA -0.407 54.379 54.840 -0.090 0.000 0.819 248 L CB 0.593 42.598 42.059 -0.090 0.000 1.176 248 L HN 0.879 nan 8.230 nan 0.000 0.435 249 E N 2.860 123.021 120.200 -0.064 0.000 2.147 249 E HA -0.227 4.123 4.350 -0.001 0.000 0.199 249 E C 1.844 178.413 176.600 -0.051 0.000 1.005 249 E CA 1.433 57.802 56.400 -0.052 0.000 0.810 249 E CB 0.063 29.735 29.700 -0.047 0.000 0.736 249 E HN 0.976 nan 8.360 nan 0.000 0.460 250 G N 0.617 109.383 108.800 -0.056 0.000 2.534 250 G HA2 -0.073 3.886 3.960 -0.001 0.000 0.217 250 G HA3 -0.073 3.886 3.960 -0.001 0.000 0.217 250 G C 0.754 175.626 174.900 -0.045 0.000 1.128 250 G CA 0.000 45.073 45.100 -0.046 0.000 0.784 250 G HN 0.078 nan 8.290 nan 0.000 0.542 251 I N 1.808 122.341 120.570 -0.061 0.000 2.307 251 I HA 0.228 4.397 4.170 -0.001 0.000 0.289 251 I C -0.433 175.613 176.117 -0.118 0.000 1.021 251 I CA -0.882 60.374 61.300 -0.072 0.000 1.224 251 I CB 1.374 39.329 38.000 -0.075 0.000 1.376 251 I HN -0.191 nan 8.210 nan 0.000 0.470 252 K N 6.517 126.824 120.400 -0.155 0.000 2.298 252 K HA 0.318 4.637 4.320 -0.001 0.000 0.280 252 K C -0.387 175.876 176.600 -0.560 0.000 1.032 252 K CA -0.188 55.890 56.287 -0.348 0.000 0.958 252 K CB 0.940 33.259 32.500 -0.301 0.000 0.978 252 K HN 0.556 nan 8.250 nan 0.000 0.472 253 Q N 2.321 121.732 119.800 -0.649 0.000 2.333 253 Q HA 0.515 4.854 4.340 -0.001 0.000 0.267 253 Q C -0.911 174.736 176.000 -0.588 0.000 1.012 253 Q CA -0.512 55.026 55.803 -0.443 0.000 0.824 253 Q CB 1.186 29.884 28.738 -0.067 0.000 1.290 253 Q HN 0.336 nan 8.270 nan 0.000 0.449 254 F N 1.350 121.385 119.950 0.141 0.000 2.675 254 F HA 0.689 5.215 4.527 -0.001 0.000 0.324 254 F C -0.629 175.299 175.800 0.213 0.000 1.106 254 F CA -1.242 56.815 58.000 0.095 0.000 0.970 254 F CB 1.252 40.259 39.000 0.010 0.000 1.385 254 F HN 0.476 nan 8.300 nan 0.000 0.489 255 F N -1.333 118.824 119.950 0.344 0.000 2.619 255 F HA 0.808 5.334 4.527 -0.001 0.000 0.308 255 F C -2.001 173.942 175.800 0.238 0.000 1.097 255 F CA -1.494 56.666 58.000 0.266 0.000 0.953 255 F CB 1.043 40.158 39.000 0.192 0.000 1.287 255 F HN 0.179 nan 8.300 nan 0.000 0.446 256 V N 3.420 123.604 119.914 0.451 0.000 2.304 256 V HA 0.696 4.816 4.120 -0.001 0.000 0.278 256 V C 0.277 176.561 176.094 0.317 0.000 1.018 256 V CA -0.671 61.785 62.300 0.260 0.000 0.814 256 V CB 0.723 32.644 31.823 0.163 0.000 1.021 256 V HN 1.147 nan 8.190 nan 0.000 0.440 257 A N 5.615 128.663 122.820 0.381 0.000 2.454 257 A HA 0.646 4.965 4.320 -0.001 0.000 0.260 257 A C 0.018 177.717 177.584 0.192 0.000 1.106 257 A CA -0.089 52.127 52.037 0.298 0.000 0.780 257 A CB 0.343 19.547 19.000 0.340 0.000 1.044 257 A HN 1.253 nan 8.150 nan 0.000 0.498 258 V N 0.434 120.412 119.914 0.106 0.000 2.914 258 V HA 0.564 4.684 4.120 -0.001 0.000 0.314 258 V C 0.334 176.285 176.094 -0.239 0.000 1.084 258 V CA -0.586 61.757 62.300 0.072 0.000 0.963 258 V CB 1.680 33.556 31.823 0.087 0.000 1.025 258 V HN 0.899 nan 8.190 nan 0.000 0.432 259 E N 0.705 120.449 120.200 -0.760 0.000 2.340 259 E HA 0.257 4.607 4.350 -0.001 0.000 0.194 259 E C 0.213 176.335 176.600 -0.797 0.000 0.996 259 E CA 0.274 56.212 56.400 -0.769 0.000 0.869 259 E CB 0.449 29.647 29.700 -0.836 0.000 0.835 259 E HN 0.583 nan 8.360 nan 0.000 0.493 260 R N 0.184 119.989 120.500 -1.159 0.000 2.686 260 R HA 0.123 4.462 4.340 -0.001 0.000 0.283 260 R C 0.183 176.278 176.300 -0.342 0.000 0.978 260 R CA -0.394 55.296 56.100 -0.682 0.000 0.897 260 R CB 1.585 31.482 30.300 -0.672 0.000 1.192 260 R HN -0.116 nan 8.270 nan 0.000 0.457 261 E N 2.193 122.311 120.200 -0.137 0.000 2.147 261 E HA -0.243 4.106 4.350 -0.001 0.000 0.199 261 E C 1.291 177.981 176.600 0.150 0.000 1.005 261 E CA 2.070 58.474 56.400 0.007 0.000 0.810 261 E CB 0.281 29.995 29.700 0.023 0.000 0.736 261 E HN 0.584 nan 8.360 nan 0.000 0.460 262 E N -0.718 119.596 120.200 0.190 0.000 2.268 262 E HA -0.195 4.154 4.350 -0.001 0.000 0.195 262 E C 1.618 178.495 176.600 0.462 0.000 0.995 262 E CA 0.860 57.468 56.400 0.347 0.000 0.836 262 E CB -0.732 29.153 29.700 0.308 0.000 0.763 262 E HN 0.408 nan 8.360 nan 0.000 0.491 263 W N 2.242 123.587 121.300 0.075 0.000 2.425 263 W HA 0.053 4.713 4.660 -0.001 0.000 0.277 263 W C 2.139 178.612 176.519 -0.076 0.000 1.231 263 W CA 0.314 57.663 57.345 0.006 0.000 1.248 263 W CB -0.414 29.019 29.460 -0.046 0.000 1.117 263 W HN 0.080 nan 8.180 nan 0.000 0.568 264 K N -0.702 119.762 120.400 0.107 0.000 2.063 264 K HA -0.226 4.094 4.320 -0.001 0.000 0.208 264 K C 2.017 178.682 176.600 0.108 0.000 1.048 264 K CA 1.760 57.911 56.287 -0.226 0.000 0.928 264 K CB -0.899 31.345 32.500 -0.427 0.000 0.713 264 K HN 0.047 nan 8.250 nan 0.000 0.442 265 F N 2.668 122.802 119.950 0.307 0.000 2.102 265 F HA -0.225 4.302 4.527 -0.001 0.000 0.298 265 F C 1.672 177.595 175.800 0.206 0.000 1.105 265 F CA 1.660 59.882 58.000 0.370 0.000 1.239 265 F CB -0.169 39.032 39.000 0.336 0.000 0.991 265 F HN 0.023 nan 8.300 nan 0.000 0.474 266 D N -0.492 120.006 120.400 0.163 0.000 2.097 266 D HA -0.159 4.481 4.640 -0.001 0.000 0.195 266 D C 2.314 178.563 176.300 -0.085 0.000 0.989 266 D CA 2.083 56.089 54.000 0.011 0.000 0.827 266 D CB -0.902 39.921 40.800 0.039 0.000 0.966 266 D HN 0.266 nan 8.370 nan 0.000 0.456 267 T N 1.333 115.827 114.554 -0.101 0.000 2.720 267 T HA -0.155 4.194 4.350 -0.001 0.000 0.268 267 T C 1.905 176.592 174.700 -0.022 0.000 1.037 267 T CA 0.635 62.650 62.100 -0.142 0.000 1.144 267 T CB -0.351 68.281 68.868 -0.392 0.000 0.864 267 T HN 0.037 nan 8.240 nan 0.000 0.444 268 L N 0.892 122.144 121.223 0.048 0.000 2.046 268 L HA -0.039 4.300 4.340 -0.001 0.000 0.208 268 L C 2.439 179.240 176.870 -0.116 0.000 1.077 268 L CA 1.475 56.406 54.840 0.152 0.000 0.747 268 L CB -0.965 41.252 42.059 0.263 0.000 0.896 268 L HN 0.310 nan 8.230 nan 0.000 0.432 269 C N -0.099 119.022 119.300 -0.297 0.000 2.429 269 C HA -0.133 4.326 4.460 -0.001 0.000 0.277 269 C C 2.381 177.291 174.990 -0.134 0.000 1.262 269 C CA 0.731 59.525 59.018 -0.374 0.000 1.733 269 C CB -1.083 26.521 27.740 -0.227 0.000 2.010 269 C HN 0.589 nan 8.230 nan 0.000 0.483 270 D N 0.952 121.318 120.400 -0.056 0.000 2.123 270 D HA -0.102 4.537 4.640 -0.001 0.000 0.196 270 D C 1.962 178.265 176.300 0.005 0.000 0.992 270 D CA 1.150 55.147 54.000 -0.006 0.000 0.833 270 D CB -0.447 40.341 40.800 -0.019 0.000 0.954 270 D HN 0.467 nan 8.370 nan 0.000 0.455 271 L N 0.012 121.237 121.223 0.003 0.000 2.362 271 L HA -0.145 4.195 4.340 -0.001 0.000 0.219 271 L C 2.316 179.160 176.870 -0.043 0.000 1.134 271 L CA 0.258 55.101 54.840 0.005 0.000 0.807 271 L CB -0.377 41.716 42.059 0.056 0.000 0.927 271 L HN 0.021 nan 8.230 nan 0.000 0.447 272 Y N 1.454 121.633 120.300 -0.202 0.000 2.102 272 Y HA -0.392 4.158 4.550 -0.001 0.000 0.280 272 Y C 2.266 178.090 175.900 -0.127 0.000 1.178 272 Y CA 2.106 60.042 58.100 -0.274 0.000 1.146 272 Y CB -0.070 38.016 38.460 -0.622 0.000 0.968 272 Y HN 0.265 nan 8.280 nan 0.000 0.504 273 D N -1.120 119.328 120.400 0.079 0.000 2.144 273 D HA -0.171 4.468 4.640 -0.001 0.000 0.199 273 D C 2.355 178.628 176.300 -0.044 0.000 0.984 273 D CA 2.077 56.115 54.000 0.063 0.000 0.834 273 D CB -0.663 40.194 40.800 0.095 0.000 0.955 273 D HN 0.576 nan 8.370 nan 0.000 0.465 274 T N -1.225 113.295 114.554 -0.057 0.000 2.904 274 T HA -0.025 4.324 4.350 -0.001 0.000 0.267 274 T C 2.274 176.912 174.700 -0.102 0.000 1.059 274 T CA 0.433 62.497 62.100 -0.060 0.000 1.137 274 T CB -0.464 68.383 68.868 -0.035 0.000 0.879 274 T HN 0.110 nan 8.240 nan 0.000 0.467 275 L N 1.849 122.965 121.223 -0.179 0.000 2.046 275 L HA -0.038 4.301 4.340 -0.001 0.000 0.208 275 L C 3.183 179.916 176.870 -0.227 0.000 1.077 275 L CA 1.860 56.569 54.840 -0.217 0.000 0.747 275 L CB -1.535 40.332 42.059 -0.321 0.000 0.896 275 L HN 0.510 nan 8.230 nan 0.000 0.432 276 T N -2.449 111.927 114.554 -0.297 0.000 3.098 276 T HA -0.045 4.305 4.350 -0.001 0.000 0.266 276 T C 1.773 176.410 174.700 -0.105 0.000 1.145 276 T CA 0.419 62.395 62.100 -0.206 0.000 1.092 276 T CB -0.443 68.314 68.868 -0.184 0.000 0.908 276 T HN 0.201 nan 8.240 nan 0.000 0.526 277 I N 2.295 122.812 120.570 -0.087 0.000 2.194 277 I HA -0.222 3.947 4.170 -0.001 0.000 0.246 277 I C 2.629 178.717 176.117 -0.048 0.000 1.093 277 I CA 1.964 63.233 61.300 -0.051 0.000 1.355 277 I CB -0.413 37.564 38.000 -0.038 0.000 1.046 277 I HN 0.617 nan 8.210 nan 0.000 0.413 278 T N -3.753 110.766 114.554 -0.058 0.000 3.364 278 T HA 0.288 4.637 4.350 -0.001 0.000 0.179 278 T C 0.451 175.104 174.700 -0.079 0.000 0.939 278 T CA -0.478 61.587 62.100 -0.057 0.000 1.094 278 T CB 1.032 69.874 68.868 -0.042 0.000 1.532 278 T HN 0.075 nan 8.240 nan 0.000 0.346 279 Q N -0.142 119.613 119.800 -0.074 0.000 2.522 279 Q HA 0.702 5.041 4.340 -0.001 0.000 0.285 279 Q C -1.871 174.120 176.000 -0.015 0.000 0.982 279 Q CA -0.949 54.810 55.803 -0.074 0.000 0.805 279 Q CB 2.671 31.297 28.738 -0.187 0.000 1.457 279 Q HN 0.879 nan 8.270 nan 0.000 0.394 280 A N 0.554 123.405 122.820 0.052 0.000 2.609 280 A HA 0.846 5.165 4.320 -0.001 0.000 0.291 280 A C -1.602 175.920 177.584 -0.103 0.000 1.096 280 A CA -0.477 51.545 52.037 -0.025 0.000 0.684 280 A CB 1.959 20.891 19.000 -0.113 0.000 1.282 280 A HN 0.270 nan 8.150 nan 0.000 0.412 281 V N 1.667 121.434 119.914 -0.244 0.000 2.567 281 V HA 0.372 4.491 4.120 -0.001 0.000 0.298 281 V C -0.811 174.937 176.094 -0.577 0.000 1.047 281 V CA -0.075 61.893 62.300 -0.554 0.000 0.880 281 V CB 1.420 32.813 31.823 -0.716 0.000 1.009 281 V HN 0.715 nan 8.190 nan 0.000 0.429 282 I N 4.969 125.211 120.570 -0.547 0.000 2.331 282 I HA 0.466 4.635 4.170 -0.001 0.000 0.292 282 I C -0.747 175.107 176.117 -0.439 0.000 0.998 282 I CA -0.193 60.890 61.300 -0.362 0.000 1.267 282 I CB 1.122 39.005 38.000 -0.196 0.000 1.386 282 I HN 0.373 nan 8.210 nan 0.000 0.476 283 F N 4.658 124.603 119.950 -0.008 0.000 2.422 283 F HA 0.506 5.032 4.527 -0.001 0.000 0.333 283 F C 0.200 176.062 175.800 0.104 0.000 1.095 283 F CA -0.447 57.576 58.000 0.039 0.000 1.038 283 F CB 1.458 40.494 39.000 0.059 0.000 1.156 283 F HN 0.372 nan 8.300 nan 0.000 0.483 284 C N 1.902 121.392 119.300 0.317 0.000 2.898 284 C HA 0.300 4.759 4.460 -0.001 0.000 0.304 284 C C 0.976 176.090 174.990 0.207 0.000 1.237 284 C CA -0.968 58.197 59.018 0.246 0.000 1.529 284 C CB 2.024 29.857 27.740 0.155 0.000 2.021 284 C HN 0.825 nan 8.230 nan 0.000 0.474 285 N N 0.427 119.231 118.700 0.174 0.000 2.398 285 N HA 0.056 4.796 4.740 -0.001 0.000 0.188 285 N C 0.248 175.812 175.510 0.089 0.000 1.122 285 N CA 0.440 53.565 53.050 0.125 0.000 0.866 285 N CB 0.215 38.768 38.487 0.110 0.000 0.970 285 N HN 0.907 nan 8.380 nan 0.000 0.462 286 T N -3.659 110.941 114.554 0.077 0.000 2.912 286 T HA 0.364 4.713 4.350 -0.001 0.000 0.299 286 T C 0.560 175.248 174.700 -0.020 0.000 1.052 286 T CA -0.875 61.245 62.100 0.033 0.000 0.996 286 T CB 2.185 71.067 68.868 0.023 0.000 1.070 286 T HN -0.200 nan 8.240 nan 0.000 0.465 287 K N 0.652 121.006 120.400 -0.078 0.000 2.152 287 K HA -0.099 4.220 4.320 -0.001 0.000 0.206 287 K C 2.361 178.785 176.600 -0.294 0.000 1.048 287 K CA 1.034 57.131 56.287 -0.317 0.000 0.933 287 K CB -0.054 32.297 32.500 -0.249 0.000 0.721 287 K HN 0.572 nan 8.250 nan 0.000 0.447 288 R N 1.748 122.187 120.500 -0.102 0.000 2.070 288 R HA -0.160 4.179 4.340 -0.001 0.000 0.233 288 R C 2.178 178.509 176.300 0.051 0.000 1.137 288 R CA 1.785 57.870 56.100 -0.026 0.000 0.945 288 R CB -0.040 30.256 30.300 -0.007 0.000 0.845 288 R HN 0.003 nan 8.270 nan 0.000 0.430 289 K N -0.060 120.383 120.400 0.072 0.000 2.211 289 K HA -0.062 4.257 4.320 -0.001 0.000 0.203 289 K C 1.841 178.552 176.600 0.185 0.000 1.050 289 K CA 0.965 57.380 56.287 0.212 0.000 0.945 289 K CB 0.186 32.791 32.500 0.174 0.000 0.732 289 K HN 0.070 nan 8.250 nan 0.000 0.451 290 V N 1.772 121.702 119.914 0.028 0.000 2.307 290 V HA -0.252 3.868 4.120 -0.001 0.000 0.245 290 V C 1.734 177.810 176.094 -0.029 0.000 1.045 290 V CA 1.996 64.274 62.300 -0.037 0.000 1.024 290 V CB -0.360 31.402 31.823 -0.102 0.000 0.651 290 V HN 0.394 nan 8.190 nan 0.000 0.449 291 D N -1.171 119.215 120.400 -0.023 0.000 2.084 291 D HA -0.231 4.409 4.640 -0.001 0.000 0.194 291 D C 1.729 178.053 176.300 0.040 0.000 0.990 291 D CA 1.713 55.731 54.000 0.028 0.000 0.826 291 D CB -0.323 40.510 40.800 0.054 0.000 0.971 291 D HN 0.620 nan 8.370 nan 0.000 0.453 292 W N 1.986 123.254 121.300 -0.054 0.000 2.301 292 W HA -0.262 4.397 4.660 -0.001 0.000 0.325 292 W C 2.234 178.719 176.519 -0.058 0.000 1.250 292 W CA 1.455 58.769 57.345 -0.051 0.000 1.261 292 W CB -0.879 28.550 29.460 -0.052 0.000 1.157 292 W HN 0.000 nan 8.180 nan 0.000 0.473 293 L N 0.905 121.849 121.223 -0.464 0.000 2.079 293 L HA -0.187 4.152 4.340 -0.001 0.000 0.210 293 L C 2.368 179.001 176.870 -0.395 0.000 1.081 293 L CA 2.935 57.341 54.840 -0.725 0.000 0.752 293 L CB -1.363 40.440 42.059 -0.427 0.000 0.896 293 L HN 0.056 nan 8.230 nan 0.000 0.433 294 T N -0.766 113.655 114.554 -0.222 0.000 2.652 294 T HA -0.233 4.116 4.350 -0.001 0.000 0.267 294 T C 1.654 176.280 174.700 -0.122 0.000 1.039 294 T CA 1.570 63.598 62.100 -0.120 0.000 1.153 294 T CB -0.254 68.575 68.868 -0.065 0.000 0.863 294 T HN 0.405 nan 8.240 nan 0.000 0.428 295 E N 1.654 121.754 120.200 -0.166 0.000 2.013 295 E HA -0.160 4.189 4.350 -0.001 0.000 0.202 295 E C 2.169 178.654 176.600 -0.191 0.000 1.018 295 E CA 1.732 58.044 56.400 -0.148 0.000 0.834 295 E CB -0.360 29.258 29.700 -0.138 0.000 0.770 295 E HN 0.414 nan 8.360 nan 0.000 0.459 296 K N -0.778 119.384 120.400 -0.397 0.000 2.059 296 K HA -0.222 4.098 4.320 -0.001 0.000 0.212 296 K C 2.199 178.753 176.600 -0.076 0.000 1.050 296 K CA 2.094 58.120 56.287 -0.435 0.000 0.927 296 K CB -0.193 31.702 32.500 -1.007 0.000 0.714 296 K HN 0.200 nan 8.250 nan 0.000 0.447 297 M N 0.412 120.067 119.600 0.092 0.000 2.117 297 M HA -0.161 4.319 4.480 -0.001 0.000 0.262 297 M C 2.113 178.549 176.300 0.226 0.000 1.065 297 M CA 1.656 57.163 55.300 0.344 0.000 1.114 297 M CB -0.762 31.948 32.600 0.183 0.000 1.361 297 M HN 0.181 nan 8.290 nan 0.000 0.408 298 R N -0.082 120.464 120.500 0.076 0.000 2.081 298 R HA -0.128 4.212 4.340 -0.001 0.000 0.235 298 R C 1.979 178.269 176.300 -0.017 0.000 1.131 298 R CA 1.217 57.334 56.100 0.028 0.000 0.960 298 R CB -0.282 30.019 30.300 0.000 0.000 0.856 298 R HN 0.511 nan 8.270 nan 0.000 0.436 299 E N 0.150 120.336 120.200 -0.023 0.000 2.267 299 E HA -0.157 4.192 4.350 -0.001 0.000 0.197 299 E C 1.010 177.575 176.600 -0.057 0.000 0.998 299 E CA 1.049 57.423 56.400 -0.043 0.000 0.830 299 E CB 0.037 29.704 29.700 -0.055 0.000 0.751 299 E HN 0.321 nan 8.360 nan 0.000 0.491 300 A N 1.219 124.015 122.820 -0.041 0.000 2.462 300 A HA 0.069 4.388 4.320 -0.001 0.000 0.261 300 A C -0.076 177.207 177.584 -0.502 0.000 1.323 300 A CA -0.391 51.554 52.037 -0.154 0.000 0.913 300 A CB -0.016 19.017 19.000 0.055 0.000 1.028 300 A HN 0.120 nan 8.150 nan 0.000 0.511 301 N N -0.504 117.990 118.700 -0.343 0.000 2.681 301 N HA -0.146 4.594 4.740 -0.001 0.000 0.259 301 N C -1.505 173.650 175.510 -0.592 0.000 1.066 301 N CA 1.049 53.868 53.050 -0.385 0.000 0.717 301 N CB -1.121 37.154 38.487 -0.353 0.000 0.885 301 N HN 0.354 nan 8.380 nan 0.000 0.547 302 F N -0.114 119.704 119.950 -0.220 0.000 2.539 302 F HA 0.225 4.752 4.527 -0.001 0.000 0.328 302 F C 0.494 176.204 175.800 -0.149 0.000 1.148 302 F CA -0.709 57.044 58.000 -0.411 0.000 0.940 302 F CB 1.378 40.024 39.000 -0.589 0.000 1.194 302 F HN -0.199 nan 8.300 nan 0.000 0.438 303 T N 4.205 118.868 114.554 0.182 0.000 2.738 303 T HA 0.537 4.886 4.350 -0.001 0.000 0.293 303 T C -0.080 174.763 174.700 0.239 0.000 0.913 303 T CA -0.309 61.903 62.100 0.186 0.000 1.103 303 T CB 0.064 69.035 68.868 0.171 0.000 0.880 303 T HN 0.489 nan 8.240 nan 0.000 0.526 304 V N 0.425 120.424 119.914 0.142 0.000 3.114 304 V HA 0.976 5.096 4.120 -0.001 0.000 0.308 304 V C -0.393 175.717 176.094 0.026 0.000 1.168 304 V CA -1.174 61.181 62.300 0.091 0.000 1.015 304 V CB 2.187 34.058 31.823 0.080 0.000 1.050 304 V HN 0.844 nan 8.190 nan 0.000 0.433 305 S N 1.156 116.838 115.700 -0.031 0.000 2.671 305 S HA 1.008 5.477 4.470 -0.001 0.000 0.299 305 S C -0.352 174.177 174.600 -0.118 0.000 1.116 305 S CA -0.033 58.138 58.200 -0.050 0.000 0.912 305 S CB 1.788 64.970 63.200 -0.030 0.000 1.130 305 S HN 2.454 nan 8.310 nan 0.000 0.501 306 S N -0.031 115.619 115.700 -0.084 0.000 2.588 306 S HA 0.822 5.292 4.470 -0.001 0.000 0.269 306 S C -0.891 173.704 174.600 -0.008 0.000 1.157 306 S CA -0.959 57.190 58.200 -0.085 0.000 0.824 306 S CB 1.175 64.354 63.200 -0.035 0.000 1.126 306 S HN 1.728 nan 8.310 nan 0.000 0.464 307 M N 0.233 119.861 119.600 0.046 0.000 2.562 307 M HA 0.762 5.242 4.480 -0.001 0.000 0.281 307 M C -1.709 174.736 176.300 0.242 0.000 1.195 307 M CA -0.576 54.784 55.300 0.100 0.000 0.888 307 M CB 2.230 34.871 32.600 0.069 0.000 1.731 307 M HN 1.074 nan 8.290 nan 0.000 0.493 308 H N -0.242 118.875 119.070 0.077 0.000 2.967 308 H HA 0.417 4.973 4.556 -0.001 0.000 0.318 308 H C 0.069 175.448 175.328 0.084 0.000 1.375 308 H CA -0.491 55.614 56.048 0.095 0.000 1.132 308 H CB 1.107 30.917 29.762 0.080 0.000 1.848 308 H HN 0.920 nan 8.280 nan 0.000 0.524 309 G N -0.232 108.668 108.800 0.166 0.000 2.501 309 G HA2 -0.241 3.718 3.960 -0.001 0.000 0.220 309 G HA3 -0.241 3.718 3.960 -0.001 0.000 0.220 309 G C 0.424 175.345 174.900 0.034 0.000 1.114 309 G CA 0.999 46.150 45.100 0.084 0.000 0.757 309 G HN 0.567 nan 8.290 nan 0.000 0.559 310 D N -0.290 120.145 120.400 0.060 0.000 2.340 310 D HA 0.173 4.812 4.640 -0.001 0.000 0.220 310 D C 1.093 177.320 176.300 -0.121 0.000 1.039 310 D CA 0.097 54.124 54.000 0.046 0.000 0.866 310 D CB 0.099 41.050 40.800 0.252 0.000 0.913 310 D HN 0.261 nan 8.370 nan 0.000 0.523 311 M N 1.404 120.815 119.600 -0.315 0.000 2.277 311 M HA 0.272 4.751 4.480 -0.001 0.000 0.350 311 M C -2.184 174.053 176.300 -0.105 0.000 1.180 311 M CA -1.961 53.189 55.300 -0.249 0.000 1.103 311 M CB 1.375 33.766 32.600 -0.347 0.000 1.577 311 M HN -0.241 nan 8.290 nan 0.000 0.459 312 P HA -0.075 nan 4.420 nan 0.000 0.264 312 P C -0.358 176.930 177.300 -0.019 0.000 1.193 312 P CA 0.223 63.307 63.100 -0.026 0.000 0.763 312 P CB 0.771 32.463 31.700 -0.014 0.000 0.810 313 Q N 4.385 124.181 119.800 -0.007 0.000 2.133 313 Q HA -0.235 4.104 4.340 -0.001 0.000 0.208 313 Q C 1.743 177.747 176.000 0.006 0.000 0.991 313 Q CA 2.221 58.025 55.803 0.002 0.000 0.867 313 Q CB -0.481 28.261 28.738 0.007 0.000 0.911 313 Q HN 0.422 nan 8.270 nan 0.000 0.417 314 K N -0.129 120.275 120.400 0.006 0.000 2.152 314 K HA -0.191 4.129 4.320 -0.001 0.000 0.206 314 K C 2.048 178.655 176.600 0.012 0.000 1.048 314 K CA 1.415 57.708 56.287 0.010 0.000 0.933 314 K CB -0.122 32.383 32.500 0.008 0.000 0.721 314 K HN 0.377 nan 8.250 nan 0.000 0.447 315 E N 0.877 121.079 120.200 0.004 0.000 2.170 315 E HA -0.065 4.284 4.350 -0.001 0.000 0.191 315 E C 1.958 178.565 176.600 0.012 0.000 0.981 315 E CA 0.247 56.650 56.400 0.005 0.000 0.830 315 E CB 0.285 29.979 29.700 -0.009 0.000 0.775 315 E HN 0.204 nan 8.360 nan 0.000 0.470 316 R N 0.790 121.295 120.500 0.008 0.000 2.073 316 R HA -0.164 4.176 4.340 -0.001 0.000 0.234 316 R C 2.356 178.691 176.300 0.057 0.000 1.134 316 R CA 1.926 58.043 56.100 0.028 0.000 0.952 316 R CB -0.220 30.093 30.300 0.021 0.000 0.850 316 R HN 0.293 nan 8.270 nan 0.000 0.433 317 E N -0.191 120.036 120.200 0.045 0.000 2.347 317 E HA -0.096 4.253 4.350 -0.001 0.000 0.196 317 E C 1.680 178.317 176.600 0.062 0.000 1.008 317 E CA 1.062 57.494 56.400 0.053 0.000 0.852 317 E CB 0.040 29.761 29.700 0.035 0.000 0.783 317 E HN 0.071 nan 8.360 nan 0.000 0.505 318 S N 0.603 116.334 115.700 0.053 0.000 2.362 318 S HA -0.054 4.416 4.470 -0.001 0.000 0.221 318 S C 1.942 176.587 174.600 0.075 0.000 1.032 318 S CA 0.671 58.903 58.200 0.053 0.000 0.973 318 S CB -0.078 63.145 63.200 0.037 0.000 0.849 318 S HN 0.262 nan 8.310 nan 0.000 0.465 319 I N 1.962 122.579 120.570 0.078 0.000 2.286 319 I HA -0.127 4.042 4.170 -0.001 0.000 0.248 319 I C 2.407 178.626 176.117 0.169 0.000 1.115 319 I CA 1.224 62.581 61.300 0.094 0.000 1.392 319 I CB -1.255 36.782 38.000 0.061 0.000 1.065 319 I HN 0.391 nan 8.210 nan 0.000 0.418 320 M N 0.702 120.417 119.600 0.191 0.000 2.086 320 M HA -0.189 4.291 4.480 -0.001 0.000 0.261 320 M C 2.246 178.680 176.300 0.223 0.000 1.067 320 M CA 1.647 57.105 55.300 0.264 0.000 1.116 320 M CB -0.920 31.797 32.600 0.196 0.000 1.348 320 M HN 0.213 nan 8.290 nan 0.000 0.407 321 K N -0.130 120.355 120.400 0.142 0.000 2.009 321 K HA -0.186 4.133 4.320 -0.001 0.000 0.210 321 K C 1.943 178.611 176.600 0.112 0.000 1.049 321 K CA 1.491 57.840 56.287 0.105 0.000 0.929 321 K CB -0.202 32.340 32.500 0.070 0.000 0.714 321 K HN 0.413 nan 8.250 nan 0.000 0.440 322 E N 0.142 120.415 120.200 0.122 0.000 2.021 322 E HA -0.235 4.114 4.350 -0.001 0.000 0.200 322 E C 1.947 178.641 176.600 0.156 0.000 1.015 322 E CA 1.503 57.974 56.400 0.119 0.000 0.824 322 E CB -0.278 29.494 29.700 0.120 0.000 0.762 322 E HN 0.175 nan 8.360 nan 0.000 0.454 323 F N 1.786 121.765 119.950 0.048 0.000 2.087 323 F HA -0.249 4.278 4.527 -0.001 0.000 0.299 323 F C 2.379 178.222 175.800 0.072 0.000 1.100 323 F CA 1.743 59.770 58.000 0.046 0.000 1.226 323 F CB -0.170 38.866 39.000 0.061 0.000 0.983 323 F HN -0.117 nan 8.300 nan 0.000 0.479 324 R N -0.188 120.367 120.500 0.091 0.000 2.080 324 R HA -0.168 4.171 4.340 -0.001 0.000 0.236 324 R C 2.459 178.718 176.300 -0.068 0.000 1.137 324 R CA 1.954 58.048 56.100 -0.009 0.000 0.943 324 R CB -0.908 29.439 30.300 0.078 0.000 0.846 324 R HN 0.436 nan 8.270 nan 0.000 0.431 325 S N -0.683 115.006 115.700 -0.019 0.000 2.547 325 S HA 0.003 4.472 4.470 -0.001 0.000 0.235 325 S C 1.446 176.015 174.600 -0.051 0.000 0.980 325 S CA 0.782 58.967 58.200 -0.025 0.000 0.941 325 S CB 0.173 63.375 63.200 0.003 0.000 0.763 325 S HN 0.614 nan 8.310 nan 0.000 0.532 326 G N 0.295 109.039 108.800 -0.093 0.000 2.157 326 G HA2 -0.213 3.746 3.960 -0.001 0.000 0.248 326 G HA3 -0.213 3.746 3.960 -0.001 0.000 0.248 326 G C 0.942 175.821 174.900 -0.036 0.000 0.979 326 G CA 0.327 45.366 45.100 -0.102 0.000 0.650 326 G HN 1.113 nan 8.290 nan 0.000 0.529 327 A N 0.005 122.825 122.820 0.001 0.000 1.845 327 A HA 0.400 4.719 4.320 -0.001 0.000 0.215 327 A C 1.808 179.423 177.584 0.052 0.000 1.195 327 A CA 2.346 54.400 52.037 0.029 0.000 0.616 327 A CB -0.424 18.602 19.000 0.043 0.000 0.832 327 A HN 1.727 nan 8.150 nan 0.000 0.443 328 S N -1.069 114.688 115.700 0.094 0.000 2.438 328 S HA 0.408 4.878 4.470 -0.001 0.000 0.293 328 S C 0.995 175.697 174.600 0.170 0.000 1.141 328 S CA -0.665 57.618 58.200 0.139 0.000 1.080 328 S CB 0.586 63.893 63.200 0.178 0.000 0.978 328 S HN 0.423 nan 8.310 nan 0.000 0.479 329 R N 2.906 123.471 120.500 0.109 0.000 2.075 329 R HA 0.138 4.478 4.340 -0.001 0.000 0.226 329 R C 0.049 176.427 176.300 0.130 0.000 1.114 329 R CA 0.831 56.967 56.100 0.060 0.000 0.972 329 R CB -0.016 30.282 30.300 -0.004 0.000 0.869 329 R HN 0.474 nan 8.270 nan 0.000 0.437 330 V N 1.949 121.910 119.914 0.078 0.000 2.581 330 V HA 0.318 4.438 4.120 -0.001 0.000 0.303 330 V C -0.796 175.225 176.094 -0.121 0.000 1.041 330 V CA -0.847 61.438 62.300 -0.025 0.000 0.907 330 V CB 1.860 33.608 31.823 -0.126 0.000 0.994 330 V HN 0.046 nan 8.190 nan 0.000 0.442 331 L N 6.021 127.022 121.223 -0.369 0.000 2.410 331 L HA 0.690 5.030 4.340 -0.001 0.000 0.270 331 L C -0.902 175.617 176.870 -0.585 0.000 0.983 331 L CA 0.022 54.470 54.840 -0.654 0.000 0.822 331 L CB 1.668 42.837 42.059 -1.483 0.000 1.285 331 L HN 0.557 nan 8.230 nan 0.000 0.409 332 I N 3.877 124.194 120.570 -0.422 0.000 2.412 332 I HA 0.726 4.895 4.170 -0.001 0.000 0.296 332 I C 0.146 176.074 176.117 -0.314 0.000 0.987 332 I CA -0.275 60.822 61.300 -0.338 0.000 1.180 332 I CB 1.731 39.609 38.000 -0.204 0.000 1.340 332 I HN 0.725 nan 8.210 nan 0.000 0.455 333 S N 2.803 118.334 115.700 -0.282 0.000 2.661 333 S HA 0.596 5.066 4.470 -0.001 0.000 0.268 333 S C -0.489 174.180 174.600 0.116 0.000 1.162 333 S CA -0.486 57.657 58.200 -0.096 0.000 0.817 333 S CB 1.660 64.746 63.200 -0.189 0.000 1.141 333 S HN 0.755 nan 8.310 nan 0.000 0.477 334 T N -0.420 114.276 114.554 0.237 0.000 2.893 334 T HA 0.463 4.813 4.350 -0.001 0.000 0.279 334 T C 0.224 175.158 174.700 0.392 0.000 0.991 334 T CA -0.435 61.837 62.100 0.287 0.000 0.950 334 T CB 0.084 69.073 68.868 0.203 0.000 1.223 334 T HN 0.477 nan 8.240 nan 0.000 0.585 335 D N 0.048 120.603 120.400 0.258 0.000 2.411 335 D HA -0.060 4.580 4.640 -0.001 0.000 0.226 335 D C 1.787 178.210 176.300 0.206 0.000 0.988 335 D CA 0.274 54.377 54.000 0.172 0.000 0.938 335 D CB -0.144 40.699 40.800 0.071 0.000 0.883 335 D HN 0.361 nan 8.370 nan 0.000 0.525 336 V N -1.151 118.921 119.914 0.262 0.000 2.759 336 V HA -0.141 3.979 4.120 -0.001 0.000 0.256 336 V C 1.102 177.348 176.094 0.254 0.000 1.080 336 V CA 1.062 63.496 62.300 0.223 0.000 1.101 336 V CB -0.247 31.711 31.823 0.225 0.000 0.698 336 V HN 0.279 nan 8.190 nan 0.000 0.477 337 W N -1.032 120.394 121.300 0.209 0.000 3.123 337 W HA 0.509 5.168 4.660 -0.001 0.000 0.383 337 W C 1.835 178.553 176.519 0.331 0.000 1.102 337 W CA 0.333 57.818 57.345 0.232 0.000 1.865 337 W CB 0.279 29.856 29.460 0.195 0.000 1.111 337 W HN 0.245 nan 8.180 nan 0.000 0.621 338 A N 0.297 123.348 122.820 0.386 0.000 1.930 338 A HA 0.109 4.428 4.320 -0.001 0.000 0.215 338 A C 1.207 178.841 177.584 0.082 0.000 1.176 338 A CA 0.793 52.903 52.037 0.122 0.000 0.632 338 A CB -0.099 18.842 19.000 -0.098 0.000 0.819 338 A HN 0.116 nan 8.150 nan 0.000 0.445 339 R N -1.879 118.616 120.500 -0.009 0.000 2.514 339 R HA 0.470 4.809 4.340 -0.001 0.000 0.301 339 R C 0.817 177.071 176.300 -0.076 0.000 0.962 339 R CA -0.046 55.997 56.100 -0.095 0.000 0.882 339 R CB 1.030 31.160 30.300 -0.282 0.000 1.143 339 R HN 0.490 nan 8.270 nan 0.000 0.452 340 G N 1.653 110.448 108.800 -0.009 0.000 2.200 340 G HA2 -0.284 3.675 3.960 -0.001 0.000 0.268 340 G HA3 -0.284 3.675 3.960 -0.001 0.000 0.268 340 G C -0.106 174.741 174.900 -0.090 0.000 0.986 340 G CA 0.329 45.417 45.100 -0.021 0.000 0.677 340 G HN 0.295 nan 8.290 nan 0.000 0.532 341 L N 0.459 121.556 121.223 -0.209 0.000 2.326 341 L HA 0.617 4.957 4.340 -0.001 0.000 0.278 341 L C 0.123 176.924 176.870 -0.114 0.000 1.092 341 L CA -0.522 54.112 54.840 -0.342 0.000 0.810 341 L CB 1.583 43.036 42.059 -1.011 0.000 1.153 341 L HN 0.147 nan 8.230 nan 0.000 0.439 342 D N 1.613 121.995 120.400 -0.031 0.000 2.303 342 D HA 0.519 5.158 4.640 -0.001 0.000 0.236 342 D C -1.122 175.250 176.300 0.120 0.000 1.068 342 D CA -0.063 53.979 54.000 0.070 0.000 0.830 342 D CB 1.273 42.106 40.800 0.055 0.000 1.109 342 D HN 0.159 nan 8.370 nan 0.000 0.496 343 V N 7.211 127.236 119.914 0.184 0.000 2.467 343 V HA 0.193 4.313 4.120 -0.001 0.000 0.260 343 V C -1.627 174.510 176.094 0.071 0.000 0.963 343 V CA -1.168 61.210 62.300 0.130 0.000 0.856 343 V CB 1.411 33.361 31.823 0.212 0.000 1.087 343 V HN 0.498 nan 8.190 nan 0.000 0.467 344 P HA -0.251 nan 4.420 nan 0.000 0.220 344 P C 1.683 178.987 177.300 0.007 0.000 1.155 344 P CA 1.466 64.585 63.100 0.031 0.000 0.880 344 P CB 0.249 31.955 31.700 0.010 0.000 0.790 345 Q N -0.907 118.871 119.800 -0.037 0.000 2.364 345 Q HA -0.035 4.305 4.340 -0.001 0.000 0.209 345 Q C 0.515 176.483 176.000 -0.053 0.000 0.977 345 Q CA 0.551 56.318 55.803 -0.059 0.000 0.885 345 Q CB -0.803 27.873 28.738 -0.104 0.000 0.941 345 Q HN 0.184 nan 8.270 nan 0.000 0.464 346 V N 1.666 121.561 119.914 -0.032 0.000 2.557 346 V HA -0.071 4.048 4.120 -0.001 0.000 0.301 346 V C 1.081 177.193 176.094 0.030 0.000 1.026 346 V CA 0.703 63.014 62.300 0.019 0.000 1.137 346 V CB 1.047 32.948 31.823 0.129 0.000 0.917 346 V HN 0.200 nan 8.190 nan 0.000 0.484 347 S N 3.908 119.617 115.700 0.014 0.000 2.663 347 S HA 0.351 4.820 4.470 -0.001 0.000 0.247 347 S C 0.054 174.666 174.600 0.019 0.000 1.074 347 S CA -0.214 57.995 58.200 0.015 0.000 0.955 347 S CB 0.487 63.688 63.200 0.002 0.000 0.901 347 S HN 0.414 nan 8.310 nan 0.000 0.505 348 L N 3.039 124.266 121.223 0.007 0.000 2.356 348 L HA 0.572 4.912 4.340 -0.001 0.000 0.277 348 L C -1.407 175.459 176.870 -0.006 0.000 0.996 348 L CA -0.348 54.494 54.840 0.004 0.000 0.822 348 L CB 1.699 43.748 42.059 -0.016 0.000 1.256 348 L HN 0.145 nan 8.230 nan 0.000 0.413 349 I N 5.081 125.659 120.570 0.014 0.000 2.406 349 I HA 0.432 4.602 4.170 -0.001 0.000 0.290 349 I C -0.041 176.078 176.117 0.003 0.000 0.999 349 I CA -0.580 60.736 61.300 0.028 0.000 1.124 349 I CB 2.162 40.227 38.000 0.109 0.000 1.289 349 I HN 0.265 nan 8.210 nan 0.000 0.441 350 I N 5.551 126.094 120.570 -0.047 0.000 2.406 350 I HA 0.291 4.460 4.170 -0.001 0.000 0.290 350 I C 0.194 176.282 176.117 -0.049 0.000 0.999 350 I CA -0.454 60.757 61.300 -0.149 0.000 1.124 350 I CB 1.460 39.309 38.000 -0.251 0.000 1.289 350 I HN 0.490 nan 8.210 nan 0.000 0.441 351 N N 5.310 123.964 118.700 -0.077 0.000 2.949 351 N HA 0.106 4.846 4.740 -0.001 0.000 0.243 351 N C 0.759 176.279 175.510 0.016 0.000 1.113 351 N CA -0.294 52.814 53.050 0.096 0.000 0.980 351 N CB 0.680 39.263 38.487 0.161 0.000 1.256 351 N HN 0.485 nan 8.380 nan 0.000 0.508 352 Y N 1.242 121.525 120.300 -0.029 0.000 2.241 352 Y HA -0.175 4.375 4.550 -0.001 0.000 0.286 352 Y C 0.017 176.070 175.900 0.255 0.000 1.166 352 Y CA 1.314 59.502 58.100 0.147 0.000 1.203 352 Y CB 0.317 38.903 38.460 0.209 0.000 0.977 352 Y HN 0.392 nan 8.280 nan 0.000 0.529 353 D N -0.752 119.843 120.400 0.326 0.000 2.671 353 D HA 0.295 4.934 4.640 -0.001 0.000 0.232 353 D C -0.999 175.416 176.300 0.192 0.000 1.114 353 D CA -0.532 53.614 54.000 0.244 0.000 0.858 353 D CB 1.899 42.849 40.800 0.249 0.000 1.544 353 D HN -0.079 nan 8.370 nan 0.000 0.471 354 L N 2.609 123.921 121.223 0.148 0.000 2.367 354 L HA 0.240 4.580 4.340 -0.001 0.000 0.275 354 L C -1.817 175.122 176.870 0.115 0.000 1.129 354 L CA -1.391 53.528 54.840 0.132 0.000 0.839 354 L CB 0.494 42.602 42.059 0.082 0.000 1.133 354 L HN 0.082 nan 8.230 nan 0.000 0.453 355 P HA -0.039 nan 4.420 nan 0.000 0.267 355 P C -0.442 176.902 177.300 0.074 0.000 1.200 355 P CA 0.099 63.255 63.100 0.094 0.000 0.772 355 P CB 0.543 32.312 31.700 0.115 0.000 0.855 356 N N 0.997 119.731 118.700 0.057 0.000 2.567 356 N HA -0.071 4.668 4.740 -0.001 0.000 0.195 356 N C 0.260 175.789 175.510 0.032 0.000 1.242 356 N CA 0.010 53.084 53.050 0.040 0.000 0.884 356 N CB -0.291 38.218 38.487 0.036 0.000 1.007 356 N HN 0.591 nan 8.380 nan 0.000 0.450 357 N N -2.056 116.673 118.700 0.048 0.000 3.322 357 N HA 0.144 4.884 4.740 -0.001 0.000 0.233 357 N C -0.213 175.347 175.510 0.082 0.000 1.399 357 N CA -0.827 52.246 53.050 0.038 0.000 0.894 357 N CB 0.924 39.436 38.487 0.043 0.000 1.440 357 N HN -0.308 nan 8.380 nan 0.000 0.503 358 R N -0.135 120.394 120.500 0.049 0.000 2.075 358 R HA -0.052 4.288 4.340 -0.001 0.000 0.232 358 R C 0.687 177.181 176.300 0.322 0.000 1.126 358 R CA 1.661 57.848 56.100 0.144 0.000 0.963 358 R CB -0.288 29.970 30.300 -0.070 0.000 0.858 358 R HN 0.637 nan 8.270 nan 0.000 0.435 359 E N 1.097 121.449 120.200 0.254 0.000 2.058 359 E HA -0.159 4.190 4.350 -0.001 0.000 0.194 359 E C 1.910 178.688 176.600 0.297 0.000 0.997 359 E CA 0.943 57.515 56.400 0.287 0.000 0.801 359 E CB -0.279 29.577 29.700 0.260 0.000 0.746 359 E HN 0.222 nan 8.360 nan 0.000 0.450 360 L N -0.158 121.212 121.223 0.244 0.000 2.187 360 L HA -0.230 4.110 4.340 -0.001 0.000 0.213 360 L C 2.185 179.141 176.870 0.143 0.000 1.100 360 L CA 1.077 56.028 54.840 0.186 0.000 0.765 360 L CB -0.247 41.869 42.059 0.096 0.000 0.904 360 L HN 0.261 nan 8.230 nan 0.000 0.437 361 Y N 0.363 120.707 120.300 0.073 0.000 2.133 361 Y HA -0.272 4.277 4.550 -0.001 0.000 0.287 361 Y C 2.443 178.338 175.900 -0.008 0.000 1.134 361 Y CA 1.464 59.590 58.100 0.044 0.000 1.133 361 Y CB -0.021 38.507 38.460 0.114 0.000 0.987 361 Y HN -0.021 nan 8.280 nan 0.000 0.502 362 I N 0.123 120.658 120.570 -0.058 0.000 2.208 362 I HA -0.354 3.815 4.170 -0.001 0.000 0.245 362 I C 2.379 178.321 176.117 -0.292 0.000 1.097 362 I CA 1.795 62.922 61.300 -0.288 0.000 1.363 362 I CB -1.483 36.304 38.000 -0.355 0.000 1.051 362 I HN 0.419 nan 8.210 nan 0.000 0.413 363 H N 0.501 119.515 119.070 -0.093 0.000 2.389 363 H HA -0.018 4.537 4.556 -0.001 0.000 0.299 363 H C 2.459 177.730 175.328 -0.094 0.000 1.081 363 H CA 1.022 57.029 56.048 -0.069 0.000 1.345 363 H CB 0.039 29.778 29.762 -0.038 0.000 1.393 363 H HN 0.339 nan 8.280 nan 0.000 0.520 364 R N 0.652 121.095 120.500 -0.094 0.000 2.064 364 R HA -0.081 4.258 4.340 -0.001 0.000 0.228 364 R C 2.654 178.947 176.300 -0.012 0.000 1.144 364 R CA 1.578 57.552 56.100 -0.210 0.000 0.932 364 R CB -0.448 29.561 30.300 -0.486 0.000 0.833 364 R HN 0.342 nan 8.270 nan 0.000 0.429 365 I N -1.670 118.780 120.570 -0.200 0.000 2.530 365 I HA -0.066 4.104 4.170 -0.001 0.000 0.257 365 I C 1.938 178.019 176.117 -0.059 0.000 1.179 365 I CA 1.818 63.026 61.300 -0.154 0.000 1.440 365 I CB -0.784 36.999 38.000 -0.361 0.000 1.087 365 I HN 0.100 nan 8.210 nan 0.000 0.440 366 G N 1.152 109.915 108.800 -0.062 0.000 2.559 366 G HA2 -0.140 3.819 3.960 -0.001 0.000 0.216 366 G HA3 -0.140 3.819 3.960 -0.001 0.000 0.216 366 G C 1.573 176.529 174.900 0.093 0.000 1.126 366 G CA -0.006 45.090 45.100 -0.007 0.000 0.778 366 G HN 0.233 nan 8.290 nan 0.000 0.543 367 R N 0.922 121.531 120.500 0.182 0.000 2.189 367 R HA 0.009 4.349 4.340 -0.001 0.000 0.223 367 R C 1.896 178.324 176.300 0.213 0.000 1.092 367 R CA 0.810 57.081 56.100 0.286 0.000 0.989 367 R CB -0.701 29.884 30.300 0.475 0.000 0.876 367 R HN 0.540 nan 8.270 nan 0.000 0.457 368 S N -1.903 113.878 115.700 0.135 0.000 2.719 368 S HA 0.504 4.974 4.470 -0.001 0.000 0.285 368 S C 0.847 175.479 174.600 0.054 0.000 1.137 368 S CA -0.096 58.157 58.200 0.089 0.000 1.012 368 S CB 1.493 64.729 63.200 0.060 0.000 1.134 368 S HN 0.337 nan 8.310 nan 0.000 0.544 369 G N 1.224 110.046 108.800 0.037 0.000 2.356 369 G HA2 -0.216 3.744 3.960 -0.001 0.000 0.296 369 G HA3 -0.216 3.744 3.960 -0.001 0.000 0.296 369 G C -0.075 174.843 174.900 0.031 0.000 1.022 369 G CA -0.104 45.007 45.100 0.018 0.000 0.961 369 G HN 0.664 nan 8.290 nan 0.000 0.510 370 R N -0.749 119.789 120.500 0.062 0.000 2.449 370 R HA 0.175 4.515 4.340 -0.001 0.000 0.296 370 R C 0.720 177.105 176.300 0.141 0.000 1.047 370 R CA -0.592 55.566 56.100 0.096 0.000 1.018 370 R CB -0.385 29.976 30.300 0.102 0.000 0.962 370 R HN 0.703 nan 8.270 nan 0.000 0.428 371 Y N 1.042 121.329 120.300 -0.021 0.000 3.078 371 Y HA -0.338 4.211 4.550 -0.001 0.000 0.202 371 Y C 1.109 176.987 175.900 -0.035 0.000 1.322 371 Y CA 1.879 59.955 58.100 -0.040 0.000 1.118 371 Y CB -1.267 37.160 38.460 -0.055 0.000 1.343 371 Y HN 1.042 nan 8.280 nan 0.000 0.499 372 G N 0.127 108.836 108.800 -0.151 0.000 2.217 372 G HA2 -0.333 3.627 3.960 -0.001 0.000 0.246 372 G HA3 -0.333 3.627 3.960 -0.001 0.000 0.246 372 G C 0.689 175.559 174.900 -0.049 0.000 0.990 372 G CA 0.023 45.040 45.100 -0.138 0.000 0.627 372 G HN 0.596 nan 8.290 nan 0.000 0.522 373 R N 0.702 121.201 120.500 -0.003 0.000 2.861 373 R HA 0.372 4.711 4.340 -0.001 0.000 0.268 373 R C 0.493 176.792 176.300 -0.002 0.000 1.027 373 R CA 0.279 56.384 56.100 0.010 0.000 1.163 373 R CB 0.306 30.623 30.300 0.029 0.000 1.060 373 R HN 0.244 nan 8.270 nan 0.000 0.483 374 K N 0.415 120.817 120.400 0.002 0.000 2.276 374 K HA 0.274 4.593 4.320 -0.001 0.000 0.283 374 K C 0.028 176.633 176.600 0.008 0.000 1.044 374 K CA -0.166 56.122 56.287 0.002 0.000 0.944 374 K CB 1.526 34.032 32.500 0.009 0.000 1.012 374 K HN 0.699 nan 8.250 nan 0.000 0.472 375 G N 0.770 109.572 108.800 0.003 0.000 2.642 375 G HA2 0.591 4.550 3.960 -0.001 0.000 0.293 375 G HA3 0.591 4.550 3.960 -0.001 0.000 0.293 375 G C -1.502 173.404 174.900 0.010 0.000 1.341 375 G CA -0.501 44.605 45.100 0.009 0.000 0.916 375 G HN 0.356 nan 8.290 nan 0.000 0.474 376 V N 0.026 119.957 119.914 0.030 0.000 2.638 376 V HA 0.764 4.883 4.120 -0.001 0.000 0.306 376 V C -0.100 176.023 176.094 0.048 0.000 1.052 376 V CA -0.712 61.623 62.300 0.058 0.000 0.885 376 V CB 1.633 33.549 31.823 0.156 0.000 0.999 376 V HN 1.281 nan 8.190 nan 0.000 0.424 377 A N 6.098 128.931 122.820 0.022 0.000 2.310 377 A HA 0.861 5.180 4.320 -0.001 0.000 0.304 377 A C -0.838 176.817 177.584 0.119 0.000 1.231 377 A CA -0.366 51.694 52.037 0.040 0.000 0.799 377 A CB 0.515 19.503 19.000 -0.020 0.000 1.162 377 A HN 0.765 nan 8.150 nan 0.000 0.486 378 I N 2.974 123.622 120.570 0.129 0.000 2.336 378 I HA 0.235 4.404 4.170 -0.001 0.000 0.292 378 I C -0.375 175.806 176.117 0.107 0.000 0.991 378 I CA -0.492 60.921 61.300 0.189 0.000 1.227 378 I CB 1.454 39.561 38.000 0.178 0.000 1.366 378 I HN 0.557 nan 8.210 nan 0.000 0.466 379 N N 6.633 125.494 118.700 0.268 0.000 2.444 379 N HA 0.314 5.053 4.740 -0.001 0.000 0.262 379 N C -1.088 174.690 175.510 0.448 0.000 0.974 379 N CA -0.475 52.743 53.050 0.281 0.000 0.933 379 N CB 1.385 40.073 38.487 0.335 0.000 1.137 379 N HN 0.266 nan 8.380 nan 0.000 0.498 380 F N 2.100 122.143 119.950 0.154 0.000 2.413 380 F HA 0.187 4.714 4.527 -0.001 0.000 0.359 380 F C 0.749 176.590 175.800 0.068 0.000 1.122 380 F CA -1.236 56.815 58.000 0.086 0.000 1.160 380 F CB 0.203 39.172 39.000 -0.053 0.000 1.146 380 F HN 0.059 nan 8.300 nan 0.000 0.514 381 V N 1.516 121.584 119.914 0.257 0.000 2.588 381 V HA 0.567 4.686 4.120 -0.001 0.000 0.304 381 V C -0.614 175.514 176.094 0.057 0.000 1.042 381 V CA -1.190 61.180 62.300 0.117 0.000 0.877 381 V CB 1.859 33.707 31.823 0.042 0.000 0.996 381 V HN 0.666 nan 8.190 nan 0.000 0.425 382 K N 4.156 124.559 120.400 0.005 0.000 2.265 382 K HA 0.479 4.798 4.320 -0.001 0.000 0.267 382 K C 0.518 177.083 176.600 -0.059 0.000 0.994 382 K CA -0.220 56.037 56.287 -0.050 0.000 0.860 382 K CB 0.712 33.164 32.500 -0.080 0.000 1.099 382 K HN 1.009 nan 8.250 nan 0.000 0.448 383 N N 2.143 120.802 118.700 -0.067 0.000 1.156 383 N HA -0.313 4.427 4.740 -0.001 0.000 0.125 383 N C -0.045 175.431 175.510 -0.056 0.000 0.726 383 N CA 2.055 55.067 53.050 -0.062 0.000 0.887 383 N CB -0.850 37.592 38.487 -0.075 0.000 1.163 383 N HN 0.776 nan 8.380 nan 0.000 0.564 384 D N 0.854 121.221 120.400 -0.055 0.000 2.417 384 D HA -0.109 4.530 4.640 -0.001 0.000 0.225 384 D C 0.420 176.684 176.300 -0.060 0.000 0.983 384 D CA 0.815 54.782 54.000 -0.054 0.000 0.949 384 D CB -0.424 40.348 40.800 -0.047 0.000 0.879 384 D HN 0.384 nan 8.370 nan 0.000 0.520 385 D N 0.472 120.838 120.400 -0.058 0.000 2.312 385 D HA -0.081 4.558 4.640 -0.001 0.000 0.211 385 D C 2.075 178.319 176.300 -0.092 0.000 0.964 385 D CA -0.028 53.939 54.000 -0.055 0.000 0.877 385 D CB 0.051 40.835 40.800 -0.027 0.000 0.924 385 D HN 0.235 nan 8.370 nan 0.000 0.515 386 I N 1.598 122.091 120.570 -0.128 0.000 2.335 386 I HA -0.252 3.917 4.170 -0.001 0.000 0.251 386 I C 2.065 178.071 176.117 -0.185 0.000 1.129 386 I CA 1.276 62.442 61.300 -0.223 0.000 1.402 386 I CB 0.016 37.855 38.000 -0.268 0.000 1.069 386 I HN -0.165 nan 8.210 nan 0.000 0.424 387 R N 0.065 120.490 120.500 -0.125 0.000 2.096 387 R HA -0.120 4.219 4.340 -0.001 0.000 0.235 387 R C 2.293 178.530 176.300 -0.106 0.000 1.127 387 R CA 1.876 57.914 56.100 -0.103 0.000 0.968 387 R CB -0.496 29.758 30.300 -0.076 0.000 0.861 387 R HN 0.404 nan 8.270 nan 0.000 0.440 388 I N 0.501 121.010 120.570 -0.102 0.000 2.142 388 I HA -0.291 3.878 4.170 -0.001 0.000 0.240 388 I C 2.361 178.397 176.117 -0.135 0.000 1.078 388 I CA 1.032 62.271 61.300 -0.102 0.000 1.343 388 I CB -0.290 37.664 38.000 -0.077 0.000 1.046 388 I HN 0.121 nan 8.210 nan 0.000 0.405 389 L N 0.690 121.821 121.223 -0.154 0.000 2.017 389 L HA -0.188 4.152 4.340 -0.001 0.000 0.208 389 L C 2.714 179.475 176.870 -0.183 0.000 1.073 389 L CA 1.747 56.467 54.840 -0.200 0.000 0.745 389 L CB -0.511 41.434 42.059 -0.190 0.000 0.894 389 L HN 0.076 nan 8.230 nan 0.000 0.432 390 R N -0.049 120.353 120.500 -0.164 0.000 2.091 390 R HA -0.165 4.175 4.340 -0.001 0.000 0.238 390 R C 1.959 178.211 176.300 -0.080 0.000 1.136 390 R CA 1.665 57.697 56.100 -0.113 0.000 0.959 390 R CB -1.148 29.085 30.300 -0.112 0.000 0.856 390 R HN 0.453 nan 8.270 nan 0.000 0.437 391 D N 0.413 120.757 120.400 -0.094 0.000 2.117 391 D HA -0.091 4.548 4.640 -0.001 0.000 0.197 391 D C 2.006 178.257 176.300 -0.081 0.000 0.987 391 D CA 0.874 54.824 54.000 -0.083 0.000 0.829 391 D CB -0.199 40.538 40.800 -0.105 0.000 0.961 391 D HN 0.176 nan 8.370 nan 0.000 0.460 392 I N 0.746 121.243 120.570 -0.121 0.000 2.142 392 I HA -0.257 3.913 4.170 -0.001 0.000 0.240 392 I C 2.463 178.589 176.117 0.015 0.000 1.078 392 I CA 1.191 62.426 61.300 -0.109 0.000 1.343 392 I CB -0.319 37.520 38.000 -0.268 0.000 1.046 392 I HN 0.086 nan 8.210 nan 0.000 0.405 393 E N 1.012 121.202 120.200 -0.015 0.000 2.065 393 E HA -0.370 3.979 4.350 -0.001 0.000 0.201 393 E C 2.215 178.862 176.600 0.078 0.000 1.016 393 E CA 2.145 58.582 56.400 0.061 0.000 0.818 393 E CB -0.224 29.494 29.700 0.030 0.000 0.749 393 E HN 0.493 nan 8.360 nan 0.000 0.453 394 Q N -0.750 119.072 119.800 0.037 0.000 2.096 394 Q HA -0.245 4.094 4.340 -0.001 0.000 0.204 394 Q C 2.139 178.160 176.000 0.035 0.000 0.982 394 Q CA 1.770 57.592 55.803 0.032 0.000 0.850 394 Q CB -0.362 28.385 28.738 0.015 0.000 0.901 394 Q HN 0.464 nan 8.270 nan 0.000 0.422 395 Y N -0.135 120.077 120.300 -0.146 0.000 2.207 395 Y HA -0.254 4.296 4.550 -0.001 0.000 0.287 395 Y C 0.819 176.569 175.900 -0.251 0.000 1.156 395 Y CA 1.644 59.585 58.100 -0.264 0.000 1.182 395 Y CB -0.148 38.031 38.460 -0.468 0.000 0.979 395 Y HN 0.214 nan 8.280 nan 0.000 0.521 396 Y N -0.122 120.157 120.300 -0.035 0.000 2.493 396 Y HA 0.272 4.821 4.550 -0.001 0.000 0.275 396 Y C 1.248 177.111 175.900 -0.061 0.000 1.183 396 Y CA -0.143 57.898 58.100 -0.098 0.000 1.258 396 Y CB -0.444 38.030 38.460 0.022 0.000 1.108 396 Y HN -0.088 nan 8.280 nan 0.000 0.521 397 S N 0.509 116.248 115.700 0.066 0.000 3.559 397 S HA -0.215 4.254 4.470 -0.001 0.000 0.369 397 S C 0.597 175.236 174.600 0.067 0.000 0.987 397 S CA 1.306 59.532 58.200 0.044 0.000 1.187 397 S CB -1.107 62.101 63.200 0.013 0.000 0.914 397 S HN 0.615 nan 8.310 nan 0.000 0.480 398 T N 0.024 114.638 114.554 0.100 0.000 2.804 398 T HA 0.629 4.979 4.350 -0.001 0.000 0.272 398 T C -1.046 173.700 174.700 0.077 0.000 0.986 398 T CA -0.516 61.637 62.100 0.088 0.000 0.999 398 T CB 1.215 70.156 68.868 0.123 0.000 1.307 398 T HN 0.300 nan 8.240 nan 0.000 0.586 399 Q N 0.998 120.838 119.800 0.066 0.000 2.304 399 Q HA 0.579 4.918 4.340 -0.001 0.000 0.270 399 Q C -1.328 174.722 176.000 0.084 0.000 1.035 399 Q CA -0.472 55.375 55.803 0.073 0.000 0.781 399 Q CB 2.144 30.916 28.738 0.057 0.000 1.261 399 Q HN 0.546 nan 8.270 nan 0.000 0.444 400 I N 2.383 123.038 120.570 0.142 0.000 2.503 400 I HA 0.385 4.554 4.170 -0.001 0.000 0.282 400 I C -0.960 175.397 176.117 0.402 0.000 1.059 400 I CA -0.411 61.021 61.300 0.220 0.000 1.081 400 I CB 1.447 39.583 38.000 0.227 0.000 1.210 400 I HN 0.463 nan 8.210 nan 0.000 0.450 401 D N 4.003 124.606 120.400 0.338 0.000 2.614 401 D HA 0.322 4.962 4.640 -0.001 0.000 0.264 401 D C -0.423 175.713 176.300 -0.274 0.000 1.092 401 D CA -0.693 53.469 54.000 0.270 0.000 1.071 401 D CB 1.587 42.504 40.800 0.195 0.000 1.443 401 D HN 0.311 nan 8.370 nan 0.000 0.528 402 E N 0.578 120.373 120.200 -0.675 0.000 2.696 402 E HA -0.107 4.242 4.350 -0.001 0.000 0.270 402 E C 0.028 176.418 176.600 -0.350 0.000 0.958 402 E CA 0.638 56.598 56.400 -0.734 0.000 0.964 402 E CB 0.217 29.706 29.700 -0.352 0.000 0.948 402 E HN 0.243 nan 8.360 nan 0.000 0.472 403 M N 5.576 124.968 119.600 -0.346 0.000 2.185 403 M HA 0.233 4.712 4.480 -0.001 0.000 0.357 403 M C -2.073 173.977 176.300 -0.417 0.000 1.260 403 M CA -1.543 53.504 55.300 -0.422 0.000 1.124 403 M CB 0.724 33.195 32.600 -0.215 0.000 1.600 403 M HN 0.326 nan 8.290 nan 0.000 0.467 404 P HA 0.105 nan 4.420 nan 0.000 0.277 404 P C -0.274 176.872 177.300 -0.258 0.000 1.271 404 P CA -0.348 62.547 63.100 -0.343 0.000 0.795 404 P CB 0.724 32.212 31.700 -0.353 0.000 1.101 405 M N 0.959 120.460 119.600 -0.164 0.000 2.447 405 M HA -0.040 4.439 4.480 -0.001 0.000 0.264 405 M C 0.934 177.171 176.300 -0.106 0.000 1.095 405 M CA 1.288 56.518 55.300 -0.117 0.000 1.125 405 M CB -1.357 31.194 32.600 -0.082 0.000 1.389 405 M HN 0.404 nan 8.290 nan 0.000 0.459 406 N N -1.180 117.451 118.700 -0.115 0.000 2.346 406 N HA 0.067 4.806 4.740 -0.001 0.000 0.225 406 N C 0.656 176.111 175.510 -0.092 0.000 1.144 406 N CA -0.018 52.982 53.050 -0.083 0.000 0.837 406 N CB -0.489 37.962 38.487 -0.060 0.000 1.069 406 N HN 0.095 nan 8.380 nan 0.000 0.487 407 V N 0.310 120.142 119.914 -0.136 0.000 2.324 407 V HA -0.328 3.791 4.120 -0.001 0.000 0.250 407 V C 2.533 178.617 176.094 -0.016 0.000 1.060 407 V CA 2.118 64.350 62.300 -0.115 0.000 1.042 407 V CB -1.081 30.669 31.823 -0.123 0.000 0.650 407 V HN 0.651 nan 8.190 nan 0.000 0.450 408 A N -0.737 122.071 122.820 -0.021 0.000 2.186 408 A HA -0.232 4.087 4.320 -0.001 0.000 0.219 408 A C 1.919 179.506 177.584 0.004 0.000 1.159 408 A CA 1.749 53.783 52.037 -0.005 0.000 0.680 408 A CB -0.473 18.519 19.000 -0.013 0.000 0.787 408 A HN 0.597 nan 8.150 nan 0.000 0.467 409 D N -0.303 120.098 120.400 0.003 0.000 2.194 409 D HA -0.051 4.589 4.640 -0.001 0.000 0.204 409 D C 1.828 178.145 176.300 0.029 0.000 0.964 409 D CA 0.548 54.554 54.000 0.010 0.000 0.846 409 D CB -0.024 40.778 40.800 0.004 0.000 0.962 409 D HN 0.275 nan 8.370 nan 0.000 0.490 410 L N 1.181 122.436 121.223 0.053 0.000 2.005 410 L HA 0.031 4.370 4.340 -0.001 0.000 0.207 410 L C 1.816 178.721 176.870 0.058 0.000 1.072 410 L CA 0.741 55.629 54.840 0.079 0.000 0.744 410 L CB -1.059 41.096 42.059 0.160 0.000 0.895 410 L HN 0.098 nan 8.230 nan 0.000 0.433 411 I N 0.000 120.603 120.570 0.055 0.000 2.984 411 I HA 0.000 4.169 4.170 -0.001 0.000 0.288 411 I CA 0.000 61.321 61.300 0.035 0.000 1.566 411 I CB 0.000 38.017 38.000 0.028 0.000 1.214 411 I HN 0.000 nan 8.210 nan 0.000 0.494