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 3fpz_1_B DATA FIRST_RESID 16 DATA SEQUENCE HLNSTPVTHC LSDIVKKEDW SDFKFAPIRE STVSRAMTSR YFKDLDKFAV DATA SEQUENCE SDVIIVGAGS SGLSAAYVIA KNRPDLKVCI IESSVAPGGG SWLGGQLFSA DATA SEQUENCE MVMRKPAHLF LQELEIPYED EGDYVVVKHA ALFISTVLSK VLQLPNVKLF DATA SEQUENCE NATCVEDLVT RPPTXXXXVT VAGVVTNWTL VTQAHGTQCX MDPNVIELAG DATA SEQUENCE YKNDGTRDLS QKHGVILSTT GHDGPFGAFC AKRIVDIDQN QKLGGMKGLD DATA SEQUENCE MNHAEHDVVI HSGAYAGVDN MYFAGMEVAE LDGLNRMGPT FGAMALSGVH DATA SEQUENCE AAEQILKHFA A 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 16 H HA 0.000 nan 4.556 nan 0.000 0.296 16 H C 0.000 175.330 175.328 0.003 0.000 0.993 16 H CA 0.000 56.050 56.048 0.003 0.000 1.023 16 H CB 0.000 29.764 29.762 0.002 0.000 1.292 17 L N 1.487 122.713 121.223 0.004 0.000 2.920 17 L HA 0.180 4.520 4.340 -0.001 0.000 0.257 17 L C 1.457 178.331 176.870 0.006 0.000 1.150 17 L CA 0.889 55.732 54.840 0.005 0.000 0.959 17 L CB 0.560 42.623 42.059 0.005 0.000 1.321 17 L HN 0.754 nan 8.230 nan 0.000 0.555 18 N N -1.041 117.662 118.700 0.006 0.000 2.515 18 N HA -0.080 4.660 4.740 -0.001 0.000 0.191 18 N C 1.185 176.700 175.510 0.007 0.000 1.182 18 N CA 0.915 53.970 53.050 0.007 0.000 0.879 18 N CB -0.312 38.179 38.487 0.007 0.000 0.984 18 N HN 0.434 nan 8.380 nan 0.000 0.453 19 S N -1.628 114.076 115.700 0.006 0.000 2.512 19 S HA 0.032 4.502 4.470 -0.001 0.000 0.216 19 S C 0.871 175.473 174.600 0.004 0.000 1.006 19 S CA -0.175 58.028 58.200 0.005 0.000 0.915 19 S CB -0.713 62.489 63.200 0.004 0.000 0.824 19 S HN 0.383 nan 8.310 nan 0.000 0.497 20 T N 2.120 116.677 114.554 0.005 0.000 2.734 20 T HA 0.416 4.766 4.350 -0.001 0.000 0.314 20 T C -2.406 172.297 174.700 0.005 0.000 1.057 20 T CA -0.941 61.162 62.100 0.004 0.000 1.047 20 T CB -0.536 68.335 68.868 0.005 0.000 0.991 20 T HN 0.217 nan 8.240 nan 0.000 0.540 21 P HA 0.421 nan 4.420 nan 0.000 0.284 21 P C -0.949 176.356 177.300 0.007 0.000 1.258 21 P CA -0.768 62.332 63.100 0.001 0.000 0.824 21 P CB 0.860 32.554 31.700 -0.010 0.000 1.038 22 V N 2.223 122.145 119.914 0.013 0.000 2.389 22 V HA 0.305 4.424 4.120 -0.001 0.000 0.264 22 V C 0.836 176.931 176.094 0.001 0.000 1.049 22 V CA 0.161 62.481 62.300 0.034 0.000 0.932 22 V CB 0.070 31.931 31.823 0.064 0.000 1.011 22 V HN 0.827 nan 8.190 nan 0.000 0.475 23 T N 2.152 116.710 114.554 0.005 0.000 2.861 23 T HA 0.836 5.185 4.350 -0.001 0.000 0.287 23 T C -0.751 173.958 174.700 0.016 0.000 1.003 23 T CA -0.684 61.378 62.100 -0.064 0.000 0.977 23 T CB 2.061 70.903 68.868 -0.043 0.000 0.996 23 T HN 0.949 nan 8.240 nan 0.000 0.448 24 H N -0.980 118.113 119.070 0.039 0.000 2.928 24 H HA 0.520 5.075 4.556 -0.001 0.000 0.285 24 H C 1.405 176.755 175.328 0.037 0.000 1.438 24 H CA -0.571 55.506 56.048 0.048 0.000 1.176 24 H CB 0.173 29.985 29.762 0.082 0.000 1.864 24 H HN 0.759 nan 8.280 nan 0.000 0.567 25 C N -0.510 118.957 119.300 0.280 0.000 2.437 25 C HA 0.187 4.647 4.460 -0.001 0.000 0.283 25 C C 1.334 176.416 174.990 0.154 0.000 1.424 25 C CA 0.212 59.327 59.018 0.163 0.000 1.782 25 C CB -1.434 26.387 27.740 0.135 0.000 1.833 25 C HN 0.600 nan 8.230 nan 0.000 0.532 26 L N 0.905 122.322 121.223 0.323 0.000 2.808 26 L HA 0.149 4.489 4.340 -0.001 0.000 0.246 26 L C 2.293 179.130 176.870 -0.054 0.000 1.153 26 L CA 0.011 54.928 54.840 0.128 0.000 0.956 26 L CB -0.338 41.767 42.059 0.077 0.000 1.270 26 L HN 0.188 nan 8.230 nan 0.000 0.528 27 S N 0.497 116.022 115.700 -0.292 0.000 2.383 27 S HA -0.160 4.310 4.470 -0.001 0.000 0.229 27 S C 1.185 175.662 174.600 -0.204 0.000 1.030 27 S CA 1.530 59.481 58.200 -0.416 0.000 1.002 27 S CB -0.037 62.884 63.200 -0.465 0.000 0.829 27 S HN 0.473 nan 8.310 nan 0.000 0.467 28 D N 0.097 120.412 120.400 -0.143 0.000 2.350 28 D HA 0.222 4.862 4.640 -0.001 0.000 0.213 28 D C 1.315 177.558 176.300 -0.096 0.000 1.031 28 D CA 0.348 54.287 54.000 -0.102 0.000 0.861 28 D CB 0.133 40.888 40.800 -0.075 0.000 0.926 28 D HN 0.432 nan 8.370 nan 0.000 0.520 29 I N -0.501 120.002 120.570 -0.111 0.000 3.616 29 I HA 0.031 4.200 4.170 -0.001 0.000 0.296 29 I C 0.411 176.434 176.117 -0.157 0.000 1.226 29 I CA 0.225 61.458 61.300 -0.112 0.000 1.394 29 I CB 0.797 38.742 38.000 -0.090 0.000 1.171 29 I HN -0.298 nan 8.210 nan 0.000 0.442 30 V N 2.359 122.132 119.914 -0.236 0.000 2.348 30 V HA 0.181 4.300 4.120 -0.001 0.000 0.270 30 V C 0.585 176.513 176.094 -0.278 0.000 1.037 30 V CA -0.058 62.024 62.300 -0.364 0.000 0.872 30 V CB 1.163 32.481 31.823 -0.842 0.000 1.002 30 V HN 0.176 nan 8.190 nan 0.000 0.464 31 K N 2.302 122.594 120.400 -0.181 0.000 2.365 31 K HA 0.248 4.568 4.320 -0.001 0.000 0.195 31 K C 0.651 177.214 176.600 -0.060 0.000 1.079 31 K CA 0.262 56.486 56.287 -0.104 0.000 0.979 31 K CB 0.386 32.842 32.500 -0.074 0.000 0.929 31 K HN 0.352 nan 8.250 nan 0.000 0.523 32 K N 1.675 122.043 120.400 -0.052 0.000 2.298 32 K HA 0.049 4.368 4.320 -0.001 0.000 0.280 32 K C 0.577 177.220 176.600 0.073 0.000 1.032 32 K CA 0.034 56.330 56.287 0.014 0.000 0.958 32 K CB 1.127 33.649 32.500 0.037 0.000 0.978 32 K HN 0.034 nan 8.250 nan 0.000 0.472 33 E N 1.774 122.031 120.200 0.095 0.000 2.118 33 E HA -0.206 4.143 4.350 -0.001 0.000 0.195 33 E C 0.733 177.468 176.600 0.225 0.000 0.992 33 E CA 1.639 58.128 56.400 0.148 0.000 0.804 33 E CB 0.192 29.948 29.700 0.094 0.000 0.741 33 E HN 0.605 nan 8.360 nan 0.000 0.458 34 D N -2.193 118.316 120.400 0.182 0.000 2.328 34 D HA -0.123 4.516 4.640 -0.001 0.000 0.226 34 D C 0.018 176.501 176.300 0.306 0.000 1.066 34 D CA -0.149 53.961 54.000 0.183 0.000 0.861 34 D CB -0.517 40.348 40.800 0.108 0.000 0.912 34 D HN 0.096 nan 8.370 nan 0.000 0.521 35 W N 0.556 121.868 121.300 0.020 0.000 3.520 35 W HA -0.306 4.353 4.660 -0.000 0.000 0.305 35 W C 1.778 178.345 176.519 0.080 0.000 1.150 35 W CA 0.621 57.989 57.345 0.037 0.000 0.656 35 W CB -2.559 26.884 29.460 -0.027 0.000 2.198 35 W HN 0.246 nan 8.180 nan 0.000 1.417 36 S N -0.487 115.337 115.700 0.207 0.000 2.442 36 S HA -0.204 4.266 4.470 -0.001 0.000 0.236 36 S C 1.378 176.042 174.600 0.106 0.000 1.007 36 S CA 1.573 59.861 58.200 0.146 0.000 0.965 36 S CB -0.297 62.960 63.200 0.095 0.000 0.773 36 S HN 0.470 nan 8.310 nan 0.000 0.504 37 D N 0.168 120.608 120.400 0.067 0.000 2.328 37 D HA 0.066 4.705 4.640 -0.001 0.000 0.226 37 D C 0.129 176.425 176.300 -0.008 0.000 1.066 37 D CA -0.611 53.393 54.000 0.008 0.000 0.861 37 D CB -0.655 40.125 40.800 -0.033 0.000 0.912 37 D HN 0.486 nan 8.370 nan 0.000 0.521 38 F N 1.974 121.874 119.950 -0.084 0.000 2.443 38 F HA 0.327 4.854 4.527 -0.001 0.000 0.353 38 F C 0.016 175.769 175.800 -0.077 0.000 1.101 38 F CA -0.111 57.817 58.000 -0.119 0.000 1.226 38 F CB 0.556 39.541 39.000 -0.025 0.000 1.140 38 F HN -0.323 nan 8.300 nan 0.000 0.557 39 K N 6.210 125.926 120.400 -1.139 0.000 2.525 39 K HA 0.287 4.607 4.320 -0.001 0.000 0.254 39 K C -1.588 174.400 176.600 -1.020 0.000 0.934 39 K CA -0.746 55.045 56.287 -0.827 0.000 0.802 39 K CB 2.068 34.364 32.500 -0.340 0.000 1.295 39 K HN 0.409 nan 8.250 nan 0.000 0.433 40 F N 1.402 121.042 119.950 -0.517 0.000 2.371 40 F HA 0.350 4.877 4.527 -0.001 0.000 0.329 40 F C 1.038 176.749 175.800 -0.148 0.000 1.107 40 F CA -0.252 57.600 58.000 -0.247 0.000 1.137 40 F CB 0.962 39.927 39.000 -0.057 0.000 1.214 40 F HN 0.581 nan 8.300 nan 0.000 0.536 41 A N 3.813 126.716 122.820 0.139 0.000 2.498 41 A HA 0.390 4.709 4.320 -0.001 0.000 0.239 41 A C -1.993 175.635 177.584 0.072 0.000 1.068 41 A CA -1.045 51.034 52.037 0.070 0.000 0.766 41 A CB -0.862 18.172 19.000 0.057 0.000 1.003 41 A HN 0.520 nan 8.150 nan 0.000 0.497 42 P HA 0.585 nan 4.420 nan 0.000 0.274 42 P C -0.699 176.607 177.300 0.009 0.000 1.246 42 P CA -0.103 63.011 63.100 0.024 0.000 0.795 42 P CB 0.989 32.698 31.700 0.015 0.000 1.006 43 I N -1.242 119.327 120.570 -0.003 0.000 2.984 43 I HA 0.395 4.565 4.170 -0.001 0.000 0.303 43 I C -0.880 175.229 176.117 -0.013 0.000 1.381 43 I CA -1.062 60.230 61.300 -0.013 0.000 0.988 43 I CB 2.650 40.631 38.000 -0.032 0.000 1.307 43 I HN 0.242 nan 8.210 nan 0.000 0.460 44 R N 2.893 123.387 120.500 -0.011 0.000 2.514 44 R HA 0.392 4.732 4.340 -0.001 0.000 0.301 44 R C 0.165 176.457 176.300 -0.013 0.000 0.962 44 R CA -0.410 55.684 56.100 -0.010 0.000 0.882 44 R CB 1.720 32.017 30.300 -0.005 0.000 1.143 44 R HN 0.637 nan 8.270 nan 0.000 0.452 45 E N 0.514 120.705 120.200 -0.014 0.000 2.085 45 E HA -0.212 4.138 4.350 -0.001 0.000 0.194 45 E C 1.646 178.239 176.600 -0.011 0.000 0.994 45 E CA 2.286 58.676 56.400 -0.017 0.000 0.801 45 E CB 0.094 29.784 29.700 -0.017 0.000 0.743 45 E HN 0.733 nan 8.360 nan 0.000 0.453 46 S N -0.501 115.195 115.700 -0.007 0.000 2.419 46 S HA -0.163 4.306 4.470 -0.001 0.000 0.233 46 S C 1.988 176.588 174.600 0.001 0.000 1.016 46 S CA 1.479 59.677 58.200 -0.003 0.000 0.974 46 S CB -0.652 62.546 63.200 -0.003 0.000 0.786 46 S HN 0.166 nan 8.310 nan 0.000 0.492 47 T N 2.352 116.906 114.554 -0.000 0.000 2.746 47 T HA -0.027 4.323 4.350 -0.001 0.000 0.267 47 T C 1.896 176.599 174.700 0.006 0.000 1.039 47 T CA 1.436 63.538 62.100 0.004 0.000 1.142 47 T CB -0.582 68.287 68.868 0.001 0.000 0.866 47 T HN 0.326 nan 8.240 nan 0.000 0.444 48 V N 1.212 121.125 119.914 -0.002 0.000 2.270 48 V HA -0.165 3.954 4.120 -0.001 0.000 0.245 48 V C 2.725 178.824 176.094 0.008 0.000 1.043 48 V CA 1.942 64.240 62.300 -0.002 0.000 1.014 48 V CB -0.953 30.859 31.823 -0.018 0.000 0.645 48 V HN 0.500 nan 8.190 nan 0.000 0.447 49 S N -0.164 115.540 115.700 0.006 0.000 2.359 49 S HA -0.271 4.198 4.470 -0.001 0.000 0.223 49 S C 2.198 176.819 174.600 0.034 0.000 1.039 49 S CA 2.032 60.242 58.200 0.015 0.000 1.042 49 S CB -0.279 62.925 63.200 0.007 0.000 0.915 49 S HN 0.562 nan 8.310 nan 0.000 0.439 50 R N 0.596 121.113 120.500 0.029 0.000 2.120 50 R HA 0.031 4.371 4.340 -0.001 0.000 0.234 50 R C 2.643 178.978 176.300 0.058 0.000 1.123 50 R CA 1.154 57.278 56.100 0.040 0.000 0.975 50 R CB -0.565 29.750 30.300 0.025 0.000 0.866 50 R HN 0.512 nan 8.270 nan 0.000 0.446 51 A N 0.979 123.828 122.820 0.048 0.000 1.908 51 A HA -0.184 4.136 4.320 -0.001 0.000 0.218 51 A C 2.139 179.770 177.584 0.079 0.000 1.181 51 A CA 1.442 53.512 52.037 0.055 0.000 0.627 51 A CB -0.351 18.672 19.000 0.038 0.000 0.818 51 A HN 0.190 nan 8.150 nan 0.000 0.445 52 M N -0.593 119.055 119.600 0.080 0.000 2.160 52 M HA -0.098 4.381 4.480 -0.001 0.000 0.264 52 M C 2.536 178.945 176.300 0.180 0.000 1.073 52 M CA 1.910 57.272 55.300 0.104 0.000 1.142 52 M CB -0.664 31.974 32.600 0.063 0.000 1.358 52 M HN 0.690 nan 8.290 nan 0.000 0.422 53 T N -1.241 113.427 114.554 0.190 0.000 2.777 53 T HA -0.114 4.235 4.350 -0.001 0.000 0.266 53 T C 1.932 176.871 174.700 0.399 0.000 1.040 53 T CA 1.666 63.964 62.100 0.329 0.000 1.141 53 T CB -0.834 68.169 68.868 0.226 0.000 0.868 53 T HN 0.469 nan 8.240 nan 0.000 0.444 54 S N 2.202 118.040 115.700 0.231 0.000 2.374 54 S HA -0.191 4.279 4.470 -0.001 0.000 0.227 54 S C 2.287 177.025 174.600 0.231 0.000 1.037 54 S CA 1.072 59.392 58.200 0.202 0.000 1.024 54 S CB -0.615 62.654 63.200 0.116 0.000 0.861 54 S HN 0.598 nan 8.310 nan 0.000 0.456 55 R N -0.742 119.882 120.500 0.207 0.000 2.092 55 R HA 0.046 4.386 4.340 -0.001 0.000 0.231 55 R C 2.302 178.727 176.300 0.209 0.000 1.119 55 R CA 1.436 57.641 56.100 0.174 0.000 0.970 55 R CB -0.531 29.849 30.300 0.135 0.000 0.864 55 R HN 0.534 nan 8.270 nan 0.000 0.440 56 Y N 0.077 120.463 120.300 0.144 0.000 2.200 56 Y HA -0.165 4.385 4.550 -0.001 0.000 0.290 56 Y C 1.585 177.478 175.900 -0.011 0.000 1.137 56 Y CA 1.512 59.645 58.100 0.055 0.000 1.163 56 Y CB -0.066 38.389 38.460 -0.008 0.000 0.988 56 Y HN -0.080 nan 8.280 nan 0.000 0.518 57 F N -0.184 119.908 119.950 0.237 0.000 2.367 57 F HA -0.075 4.451 4.527 -0.001 0.000 0.298 57 F C 2.156 178.007 175.800 0.085 0.000 1.094 57 F CA 0.967 59.056 58.000 0.150 0.000 1.409 57 F CB -0.284 38.809 39.000 0.155 0.000 1.064 57 F HN -0.149 nan 8.300 nan 0.000 0.528 58 K N 0.306 120.829 120.400 0.205 0.000 2.063 58 K HA -0.185 4.134 4.320 -0.001 0.000 0.208 58 K C 1.527 178.186 176.600 0.098 0.000 1.048 58 K CA 1.691 58.053 56.287 0.124 0.000 0.928 58 K CB -0.284 32.277 32.500 0.101 0.000 0.713 58 K HN 0.201 nan 8.250 nan 0.000 0.442 59 D N 1.002 121.444 120.400 0.070 0.000 2.097 59 D HA -0.133 4.506 4.640 -0.001 0.000 0.197 59 D C 1.996 178.443 176.300 0.244 0.000 0.984 59 D CA 1.012 55.092 54.000 0.133 0.000 0.826 59 D CB -0.226 40.492 40.800 -0.136 0.000 0.973 59 D HN 0.129 nan 8.370 nan 0.000 0.460 60 L N 0.686 121.935 121.223 0.043 0.000 2.083 60 L HA -0.182 4.158 4.340 -0.001 0.000 0.209 60 L C 2.203 179.109 176.870 0.061 0.000 1.083 60 L CA 0.986 55.825 54.840 -0.002 0.000 0.752 60 L CB -0.252 41.695 42.059 -0.187 0.000 0.899 60 L HN -0.048 nan 8.230 nan 0.000 0.433 61 D N 0.348 120.796 120.400 0.081 0.000 2.084 61 D HA -0.219 4.421 4.640 -0.001 0.000 0.196 61 D C 2.167 178.479 176.300 0.020 0.000 0.985 61 D CA 1.330 55.364 54.000 0.058 0.000 0.826 61 D CB 0.108 40.949 40.800 0.068 0.000 0.978 61 D HN 0.088 nan 8.370 nan 0.000 0.456 62 K N -0.969 119.432 120.400 0.001 0.000 2.026 62 K HA -0.127 4.192 4.320 -0.001 0.000 0.208 62 K C 1.649 178.090 176.600 -0.265 0.000 1.048 62 K CA 1.063 57.247 56.287 -0.171 0.000 0.929 62 K CB -0.294 32.039 32.500 -0.277 0.000 0.713 62 K HN 0.140 nan 8.250 nan 0.000 0.439 63 F N 0.313 120.282 119.950 0.032 0.000 2.732 63 F HA 0.234 4.760 4.527 -0.001 0.000 0.303 63 F C 1.815 177.630 175.800 0.025 0.000 1.110 63 F CA 0.138 58.172 58.000 0.056 0.000 1.355 63 F CB 0.199 39.293 39.000 0.157 0.000 1.081 63 F HN 0.096 nan 8.300 nan 0.000 0.565 64 A N -0.354 122.527 122.820 0.102 0.000 2.019 64 A HA -0.006 4.314 4.320 -0.001 0.000 0.219 64 A C 0.939 178.538 177.584 0.025 0.000 1.164 64 A CA 0.983 53.038 52.037 0.030 0.000 0.644 64 A CB -0.442 18.559 19.000 0.002 0.000 0.805 64 A HN 0.044 nan 8.150 nan 0.000 0.449 65 V N 0.517 120.445 119.914 0.022 0.000 2.409 65 V HA 0.514 4.633 4.120 -0.001 0.000 0.291 65 V C -0.316 175.800 176.094 0.037 0.000 1.020 65 V CA -0.379 61.936 62.300 0.026 0.000 0.848 65 V CB 1.458 33.285 31.823 0.007 0.000 0.990 65 V HN 0.241 nan 8.190 nan 0.000 0.430 66 S N 2.335 118.086 115.700 0.084 0.000 2.566 66 S HA 0.429 4.898 4.470 -0.001 0.000 0.298 66 S C 0.366 175.031 174.600 0.108 0.000 1.083 66 S CA -0.703 57.571 58.200 0.123 0.000 0.978 66 S CB 2.010 65.339 63.200 0.214 0.000 1.073 66 S HN 0.802 nan 8.310 nan 0.000 0.491 67 D N 0.617 121.068 120.400 0.085 0.000 2.149 67 D HA 0.051 4.691 4.640 -0.001 0.000 0.206 67 D C 0.178 176.595 176.300 0.195 0.000 0.967 67 D CA 1.235 55.297 54.000 0.104 0.000 0.848 67 D CB 0.276 41.001 40.800 -0.125 0.000 0.998 67 D HN 0.221 nan 8.370 nan 0.000 0.474 68 V N 1.973 121.949 119.914 0.104 0.000 2.483 68 V HA 0.330 4.450 4.120 -0.001 0.000 0.297 68 V C -0.146 176.001 176.094 0.088 0.000 1.027 68 V CA -0.626 61.741 62.300 0.112 0.000 0.855 68 V CB 2.345 34.196 31.823 0.047 0.000 0.995 68 V HN -0.054 nan 8.190 nan 0.000 0.424 69 I N 5.916 126.536 120.570 0.083 0.000 2.307 69 I HA 0.458 4.627 4.170 -0.001 0.000 0.289 69 I C -0.436 175.696 176.117 0.026 0.000 1.021 69 I CA -0.218 61.114 61.300 0.055 0.000 1.224 69 I CB 1.238 39.270 38.000 0.052 0.000 1.376 69 I HN 0.434 nan 8.210 nan 0.000 0.470 70 I N 7.021 127.599 120.570 0.014 0.000 2.321 70 I HA 0.267 4.437 4.170 -0.001 0.000 0.291 70 I C -0.307 175.810 176.117 -0.000 0.000 0.998 70 I CA -0.799 60.504 61.300 0.006 0.000 1.227 70 I CB 1.651 39.656 38.000 0.009 0.000 1.368 70 I HN 0.202 nan 8.210 nan 0.000 0.466 71 V N 5.567 125.480 119.914 -0.003 0.000 2.318 71 V HA 0.689 4.809 4.120 -0.001 0.000 0.271 71 V C 0.500 176.600 176.094 0.009 0.000 1.030 71 V CA -0.454 61.837 62.300 -0.014 0.000 0.844 71 V CB 0.496 32.306 31.823 -0.021 0.000 1.015 71 V HN 1.075 nan 8.190 nan 0.000 0.460 72 G N 4.152 112.954 108.800 0.003 0.000 3.380 72 G HA2 0.243 4.203 3.960 -0.001 0.000 0.685 72 G HA3 0.243 4.203 3.960 -0.001 0.000 0.685 72 G C -0.161 174.765 174.900 0.044 0.000 1.136 72 G CA -0.375 44.743 45.100 0.029 0.000 1.011 72 G HN 1.442 nan 8.290 nan 0.000 0.471 73 A N 1.902 124.750 122.820 0.047 0.000 3.260 73 A HA 0.760 5.080 4.320 -0.001 0.000 0.268 73 A C 1.355 178.974 177.584 0.059 0.000 1.491 73 A CA 1.081 53.148 52.037 0.050 0.000 1.181 73 A CB -0.260 18.766 19.000 0.043 0.000 1.137 73 A HN 1.990 nan 8.150 nan 0.000 0.642 74 G N -0.322 108.520 108.800 0.070 0.000 2.606 74 G HA2 0.383 4.342 3.960 -0.001 0.000 0.262 74 G HA3 0.383 4.342 3.960 -0.001 0.000 0.262 74 G C 1.285 176.245 174.900 0.100 0.000 1.394 74 G CA 0.434 45.581 45.100 0.079 0.000 1.044 74 G HN 0.684 nan 8.290 nan 0.000 0.553 75 S N -0.491 115.301 115.700 0.153 0.000 2.368 75 S HA -0.208 4.262 4.470 -0.001 0.000 0.225 75 S C 2.491 177.223 174.600 0.221 0.000 1.030 75 S CA 2.168 60.522 58.200 0.256 0.000 0.999 75 S CB -0.824 62.583 63.200 0.345 0.000 0.844 75 S HN 0.905 nan 8.310 nan 0.000 0.459 76 S N 2.167 117.961 115.700 0.157 0.000 2.357 76 S HA 0.101 4.571 4.470 -0.001 0.000 0.221 76 S C 2.167 176.833 174.600 0.109 0.000 1.031 76 S CA 0.848 59.122 58.200 0.123 0.000 0.982 76 S CB -1.557 61.705 63.200 0.103 0.000 0.853 76 S HN 0.645 nan 8.310 nan 0.000 0.458 77 G N 1.899 110.758 108.800 0.099 0.000 2.418 77 G HA2 -0.019 3.941 3.960 -0.001 0.000 0.217 77 G HA3 -0.019 3.941 3.960 -0.001 0.000 0.217 77 G C 1.490 176.439 174.900 0.083 0.000 1.158 77 G CA 0.882 46.030 45.100 0.079 0.000 0.771 77 G HN 0.493 nan 8.290 nan 0.000 0.545 78 L N 0.649 121.926 121.223 0.090 0.000 2.109 78 L HA -0.031 4.309 4.340 -0.001 0.000 0.207 78 L C 3.176 180.139 176.870 0.156 0.000 1.086 78 L CA 0.866 55.758 54.840 0.086 0.000 0.760 78 L CB -0.270 41.806 42.059 0.029 0.000 0.910 78 L HN 0.166 nan 8.230 nan 0.000 0.437 79 S N 0.107 115.930 115.700 0.205 0.000 2.356 79 S HA -0.197 4.273 4.470 -0.001 0.000 0.223 79 S C 2.212 176.948 174.600 0.227 0.000 1.032 79 S CA 1.331 59.709 58.200 0.296 0.000 1.005 79 S CB -0.296 63.016 63.200 0.186 0.000 0.867 79 S HN 0.506 nan 8.310 nan 0.000 0.449 80 A N 1.567 124.463 122.820 0.127 0.000 1.902 80 A HA 0.101 4.420 4.320 -0.001 0.000 0.217 80 A C 2.365 180.008 177.584 0.098 0.000 1.181 80 A CA 1.730 53.821 52.037 0.090 0.000 0.623 80 A CB -1.126 17.905 19.000 0.052 0.000 0.818 80 A HN 0.516 nan 8.150 nan 0.000 0.443 81 A N -1.353 121.529 122.820 0.103 0.000 1.908 81 A HA -0.157 4.162 4.320 -0.001 0.000 0.218 81 A C 2.138 179.789 177.584 0.112 0.000 1.181 81 A CA 1.794 53.879 52.037 0.080 0.000 0.627 81 A CB -0.870 18.167 19.000 0.062 0.000 0.818 81 A HN 0.751 nan 8.150 nan 0.000 0.445 82 Y N 0.668 121.010 120.300 0.069 0.000 2.097 82 Y HA -0.210 4.339 4.550 -0.001 0.000 0.282 82 Y C 2.400 178.355 175.900 0.092 0.000 1.152 82 Y CA 2.122 60.272 58.100 0.083 0.000 1.136 82 Y CB -0.485 38.063 38.460 0.146 0.000 0.975 82 Y HN 0.066 nan 8.280 nan 0.000 0.498 83 V N 0.524 120.523 119.914 0.140 0.000 2.295 83 V HA -0.322 3.798 4.120 -0.001 0.000 0.246 83 V C 2.412 178.479 176.094 -0.045 0.000 1.049 83 V CA 2.173 64.494 62.300 0.036 0.000 1.024 83 V CB -0.715 31.195 31.823 0.145 0.000 0.648 83 V HN 0.448 nan 8.190 nan 0.000 0.447 84 I N 0.538 121.098 120.570 -0.017 0.000 2.127 84 I HA -0.257 3.912 4.170 -0.001 0.000 0.241 84 I C 2.680 178.749 176.117 -0.079 0.000 1.075 84 I CA 1.757 63.035 61.300 -0.037 0.000 1.334 84 I CB -0.642 37.342 38.000 -0.026 0.000 1.040 84 I HN 0.284 nan 8.210 nan 0.000 0.405 85 A N 0.538 123.304 122.820 -0.090 0.000 1.898 85 A HA -0.243 4.077 4.320 -0.001 0.000 0.216 85 A C 2.385 179.886 177.584 -0.138 0.000 1.181 85 A CA 1.860 53.836 52.037 -0.101 0.000 0.620 85 A CB -0.536 18.420 19.000 -0.072 0.000 0.819 85 A HN 0.376 nan 8.150 nan 0.000 0.442 86 K N -0.223 120.040 120.400 -0.228 0.000 2.026 86 K HA -0.208 4.112 4.320 -0.001 0.000 0.208 86 K C 1.745 178.256 176.600 -0.149 0.000 1.048 86 K CA 1.913 58.049 56.287 -0.252 0.000 0.929 86 K CB -0.277 31.932 32.500 -0.484 0.000 0.713 86 K HN 0.506 nan 8.250 nan 0.000 0.439 87 N N -0.343 118.285 118.700 -0.121 0.000 2.188 87 N HA -0.058 4.682 4.740 -0.001 0.000 0.184 87 N C -0.126 175.348 175.510 -0.061 0.000 1.018 87 N CA 0.871 53.880 53.050 -0.068 0.000 0.858 87 N CB 0.297 38.762 38.487 -0.038 0.000 0.989 87 N HN -0.018 nan 8.380 nan 0.000 0.426 88 R N -0.080 120.373 120.500 -0.079 0.000 2.547 88 R HA 0.220 4.560 4.340 -0.001 0.000 0.280 88 R C -2.300 173.942 176.300 -0.097 0.000 1.630 88 R CA -1.395 54.653 56.100 -0.087 0.000 1.470 88 R CB 1.215 31.448 30.300 -0.111 0.000 1.178 88 R HN 0.152 nan 8.270 nan 0.000 0.591 89 P HA -0.080 nan 4.420 nan 0.000 0.237 89 P C 0.695 177.955 177.300 -0.066 0.000 1.178 89 P CA 0.804 63.863 63.100 -0.068 0.000 0.766 89 P CB 0.335 32.002 31.700 -0.055 0.000 0.876 90 D N -1.524 118.828 120.400 -0.080 0.000 2.289 90 D HA -0.040 4.600 4.640 -0.001 0.000 0.207 90 D C 0.567 176.799 176.300 -0.112 0.000 0.966 90 D CA 0.358 54.308 54.000 -0.085 0.000 0.868 90 D CB -0.375 40.378 40.800 -0.078 0.000 0.943 90 D HN 0.058 nan 8.370 nan 0.000 0.514 91 L N 1.458 122.592 121.223 -0.148 0.000 2.380 91 L HA 0.196 4.536 4.340 -0.001 0.000 0.273 91 L C 0.581 177.387 176.870 -0.107 0.000 1.138 91 L CA -0.370 54.346 54.840 -0.206 0.000 0.832 91 L CB 0.932 42.779 42.059 -0.354 0.000 1.124 91 L HN -0.177 nan 8.230 nan 0.000 0.454 92 K N 2.920 123.272 120.400 -0.079 0.000 2.315 92 K HA 0.293 4.613 4.320 -0.001 0.000 0.291 92 K C -0.925 175.779 176.600 0.173 0.000 1.074 92 K CA -0.254 56.078 56.287 0.074 0.000 0.936 92 K CB 0.546 33.000 32.500 -0.077 0.000 1.049 92 K HN 0.276 nan 8.250 nan 0.000 0.471 93 V N 4.124 124.157 119.914 0.199 0.000 2.328 93 V HA 0.098 4.218 4.120 -0.001 0.000 0.278 93 V C -0.281 175.815 176.094 0.004 0.000 1.021 93 V CA -0.939 61.407 62.300 0.076 0.000 0.838 93 V CB 1.123 32.948 31.823 0.004 0.000 0.999 93 V HN 0.829 nan 8.190 nan 0.000 0.447 94 C N 7.939 127.243 119.300 0.007 0.000 2.251 94 C HA 0.634 5.094 4.460 -0.001 0.000 0.323 94 C C -0.030 174.932 174.990 -0.048 0.000 1.241 94 C CA -0.600 58.359 59.018 -0.097 0.000 1.601 94 C CB -1.103 26.691 27.740 0.091 0.000 2.251 94 C HN 0.797 nan 8.230 nan 0.000 0.488 95 I N 7.685 128.194 120.570 -0.101 0.000 2.312 95 I HA 0.390 4.560 4.170 -0.001 0.000 0.290 95 I C -0.194 175.928 176.117 0.008 0.000 1.008 95 I CA -0.158 61.117 61.300 -0.042 0.000 1.226 95 I CB 1.019 38.984 38.000 -0.058 0.000 1.371 95 I HN 0.492 nan 8.210 nan 0.000 0.468 96 I N 5.933 126.514 120.570 0.018 0.000 2.330 96 I HA 0.318 4.488 4.170 -0.001 0.000 0.289 96 I C -0.215 175.896 176.117 -0.010 0.000 1.001 96 I CA -0.379 60.933 61.300 0.020 0.000 1.193 96 I CB 1.428 39.404 38.000 -0.040 0.000 1.345 96 I HN 0.509 nan 8.210 nan 0.000 0.461 97 E N 4.091 124.301 120.200 0.015 0.000 2.218 97 E HA 0.286 4.636 4.350 -0.001 0.000 0.263 97 E C 0.463 177.068 176.600 0.009 0.000 0.879 97 E CA -0.646 55.762 56.400 0.014 0.000 0.762 97 E CB 1.634 31.365 29.700 0.051 0.000 1.166 97 E HN 0.543 nan 8.360 nan 0.000 0.415 98 S N 2.248 117.924 115.700 -0.039 0.000 2.402 98 S HA 0.011 4.480 4.470 -0.001 0.000 0.229 98 S C 0.811 175.454 174.600 0.071 0.000 1.021 98 S CA 0.390 58.559 58.200 -0.051 0.000 0.974 98 S CB -0.111 62.957 63.200 -0.220 0.000 0.800 98 S HN 0.322 nan 8.310 nan 0.000 0.484 99 S N 0.877 116.635 115.700 0.097 0.000 2.614 99 S HA 0.374 4.844 4.470 -0.001 0.000 0.265 99 S C 1.425 176.083 174.600 0.097 0.000 1.303 99 S CA -0.436 57.832 58.200 0.113 0.000 1.000 99 S CB 1.550 64.826 63.200 0.127 0.000 0.935 99 S HN 0.191 nan 8.310 nan 0.000 0.551 100 V N 1.083 121.043 119.914 0.078 0.000 2.270 100 V HA -0.064 4.056 4.120 -0.001 0.000 0.245 100 V C 1.220 177.354 176.094 0.065 0.000 1.043 100 V CA 1.756 64.091 62.300 0.058 0.000 1.014 100 V CB -0.800 31.037 31.823 0.023 0.000 0.645 100 V HN 0.896 nan 8.190 nan 0.000 0.447 101 A N 2.022 124.882 122.820 0.067 0.000 2.320 101 A HA 0.575 4.894 4.320 -0.001 0.000 0.287 101 A C -1.996 175.710 177.584 0.203 0.000 1.181 101 A CA -1.213 50.886 52.037 0.104 0.000 0.831 101 A CB -0.035 18.976 19.000 0.019 0.000 1.102 101 A HN 0.324 nan 8.150 nan 0.000 0.513 102 P HA 0.458 nan 4.420 nan 0.000 0.275 102 P C 0.784 178.299 177.300 0.357 0.000 1.266 102 P CA 0.909 64.143 63.100 0.223 0.000 0.793 102 P CB 0.992 32.779 31.700 0.145 0.000 1.074 103 G N -2.062 106.839 108.800 0.168 0.000 2.284 103 G HA2 -0.002 3.958 3.960 -0.001 0.000 0.201 103 G HA3 -0.002 3.958 3.960 -0.001 0.000 0.201 103 G C 0.724 175.610 174.900 -0.023 0.000 0.998 103 G CA 0.305 45.368 45.100 -0.061 0.000 0.651 103 G HN 0.904 nan 8.290 nan 0.000 0.489 104 G N 0.099 108.993 108.800 0.156 0.000 2.651 104 G HA2 0.084 4.043 3.960 -0.001 0.000 0.315 104 G HA3 0.084 4.043 3.960 -0.001 0.000 0.315 104 G C 1.548 176.563 174.900 0.192 0.000 1.258 104 G CA 1.991 47.188 45.100 0.161 0.000 1.002 104 G HN 1.930 nan 8.290 nan 0.000 0.551 105 G N -0.700 108.197 108.800 0.161 0.000 3.262 105 G HA2 0.384 4.343 3.960 -0.001 0.000 0.228 105 G HA3 0.384 4.343 3.960 -0.001 0.000 0.228 105 G C 1.127 176.179 174.900 0.254 0.000 1.197 105 G CA 1.327 46.550 45.100 0.205 0.000 0.819 105 G HN 0.932 nan 8.290 nan 0.000 0.531 106 S N -0.561 115.202 115.700 0.105 0.000 2.582 106 S HA 0.121 4.591 4.470 -0.001 0.000 0.234 106 S C 0.944 175.439 174.600 -0.176 0.000 0.961 106 S CA -0.675 57.512 58.200 -0.021 0.000 0.953 106 S CB -0.149 63.023 63.200 -0.046 0.000 0.800 106 S HN 0.659 nan 8.310 nan 0.000 0.471 107 W N 1.410 122.787 121.300 0.128 0.000 3.003 107 W HA 0.422 5.081 4.660 -0.001 0.000 0.257 107 W C 0.266 176.897 176.519 0.186 0.000 1.308 107 W CA -0.237 57.184 57.345 0.127 0.000 1.529 107 W CB 0.223 29.742 29.460 0.097 0.000 1.115 107 W HN 0.132 nan 8.180 nan 0.000 0.659 108 L N -1.517 119.893 121.223 0.311 0.000 2.415 108 L HA 0.669 5.008 4.340 -0.001 0.000 0.256 108 L C 0.919 177.890 176.870 0.168 0.000 1.010 108 L CA -0.923 54.048 54.840 0.219 0.000 0.826 108 L CB 1.137 43.313 42.059 0.196 0.000 1.405 108 L HN -0.184 nan 8.230 nan 0.000 0.410 109 G N -0.120 108.756 108.800 0.126 0.000 2.873 109 G HA2 0.487 4.447 3.960 -0.001 0.000 0.170 109 G HA3 0.487 4.447 3.960 -0.001 0.000 0.170 109 G C -0.046 174.969 174.900 0.193 0.000 1.608 109 G CA 0.104 45.335 45.100 0.220 0.000 1.084 109 G HN 0.753 nan 8.290 nan 0.000 0.563 110 G N -2.243 106.649 108.800 0.153 0.000 2.412 110 G HA2 0.444 4.404 3.960 -0.001 0.000 0.318 110 G HA3 0.444 4.404 3.960 -0.001 0.000 0.318 110 G C 0.173 174.985 174.900 -0.147 0.000 1.146 110 G CA 0.166 45.296 45.100 0.049 0.000 0.882 110 G HN 0.786 nan 8.290 nan 0.000 0.501 111 Q N -0.029 119.631 119.800 -0.234 0.000 2.457 111 Q HA -0.196 4.143 4.340 -0.001 0.000 0.283 111 Q C 0.738 176.267 176.000 -0.785 0.000 1.234 111 Q CA 0.744 56.249 55.803 -0.497 0.000 0.877 111 Q CB -1.194 27.194 28.738 -0.584 0.000 1.250 111 Q HN 0.837 nan 8.270 nan 0.000 0.481 112 L N -3.653 117.348 121.223 -0.371 0.000 4.884 112 L HA -0.294 4.046 4.340 -0.001 0.000 0.430 112 L C 0.072 176.887 176.870 -0.092 0.000 1.087 112 L CA 0.812 55.529 54.840 -0.204 0.000 1.033 112 L CB -1.980 39.987 42.059 -0.154 0.000 2.030 112 L HN 0.205 nan 8.230 nan 0.000 0.762 113 F N -0.207 119.760 119.950 0.028 0.000 2.368 113 F HA 0.333 4.860 4.527 -0.001 0.000 0.308 113 F C 1.813 177.579 175.800 -0.056 0.000 1.198 113 F CA 0.084 58.080 58.000 -0.007 0.000 1.130 113 F CB 0.442 39.442 39.000 0.001 0.000 1.300 113 F HN -0.217 nan 8.300 nan 0.000 0.537 114 S N -0.557 115.177 115.700 0.057 0.000 2.502 114 S HA 0.315 4.784 4.470 -0.001 0.000 0.228 114 S C 0.722 175.197 174.600 -0.209 0.000 1.061 114 S CA 0.195 58.221 58.200 -0.290 0.000 0.935 114 S CB -0.037 62.824 63.200 -0.565 0.000 0.809 114 S HN 0.643 nan 8.310 nan 0.000 0.510 115 A N 2.322 125.106 122.820 -0.060 0.000 2.462 115 A HA 0.528 4.848 4.320 -0.001 0.000 0.243 115 A C -0.140 177.443 177.584 -0.002 0.000 1.076 115 A CA 0.008 52.035 52.037 -0.017 0.000 0.773 115 A CB -0.140 18.877 19.000 0.028 0.000 1.010 115 A HN 0.491 nan 8.150 nan 0.000 0.493 116 M N 4.156 123.737 119.600 -0.032 0.000 2.072 116 M HA 0.484 4.963 4.480 -0.001 0.000 0.331 116 M C -1.596 174.717 176.300 0.022 0.000 1.004 116 M CA -0.464 54.775 55.300 -0.103 0.000 0.952 116 M CB 0.914 33.306 32.600 -0.346 0.000 1.511 116 M HN 0.363 nan 8.290 nan 0.000 0.422 117 V N 6.912 126.902 119.914 0.127 0.000 2.432 117 V HA 0.424 4.543 4.120 -0.001 0.000 0.275 117 V C 0.010 176.182 176.094 0.130 0.000 1.043 117 V CA -0.087 62.293 62.300 0.133 0.000 0.925 117 V CB 1.421 33.277 31.823 0.054 0.000 0.985 117 V HN 0.912 nan 8.190 nan 0.000 0.466 118 M N 5.379 125.039 119.600 0.101 0.000 2.142 118 M HA 0.479 4.958 4.480 -0.001 0.000 0.299 118 M C -0.238 176.111 176.300 0.082 0.000 0.960 118 M CA -0.497 54.840 55.300 0.062 0.000 0.920 118 M CB 2.166 34.761 32.600 -0.008 0.000 1.541 118 M HN 0.541 nan 8.290 nan 0.000 0.429 119 R N 2.277 122.823 120.500 0.076 0.000 2.543 119 R HA 0.243 4.582 4.340 -0.001 0.000 0.277 119 R C -0.166 176.181 176.300 0.077 0.000 1.074 119 R CA -0.082 56.071 56.100 0.087 0.000 1.076 119 R CB 0.857 31.190 30.300 0.055 0.000 0.993 119 R HN 0.553 nan 8.270 nan 0.000 0.459 120 K N 3.472 123.906 120.400 0.057 0.000 2.436 120 K HA 0.047 4.367 4.320 -0.001 0.000 0.275 120 K C -1.490 175.182 176.600 0.120 0.000 0.999 120 K CA -0.888 55.462 56.287 0.104 0.000 0.980 120 K CB 0.471 32.928 32.500 -0.071 0.000 0.919 120 K HN 0.418 nan 8.250 nan 0.000 0.484 121 P HA 0.123 nan 4.420 nan 0.000 0.259 121 P C 0.223 177.625 177.300 0.170 0.000 1.530 121 P CA 0.039 63.289 63.100 0.250 0.000 1.022 121 P CB 0.403 32.184 31.700 0.134 0.000 1.514 122 A N 1.238 124.152 122.820 0.158 0.000 2.125 122 A HA -0.197 4.122 4.320 -0.001 0.000 0.219 122 A C 2.100 179.748 177.584 0.108 0.000 1.156 122 A CA 1.205 53.307 52.037 0.109 0.000 0.671 122 A CB -1.450 17.594 19.000 0.073 0.000 0.794 122 A HN 0.423 nan 8.150 nan 0.000 0.459 123 H N 0.070 119.101 119.070 -0.066 0.000 2.489 123 H HA -0.074 4.482 4.556 -0.001 0.000 0.295 123 H C 1.584 176.924 175.328 0.019 0.000 1.082 123 H CA 1.518 57.455 56.048 -0.185 0.000 1.295 123 H CB -0.906 28.621 29.762 -0.391 0.000 1.380 123 H HN 0.477 nan 8.280 nan 0.000 0.548 124 L N -0.802 120.134 121.223 -0.478 0.000 2.141 124 L HA -0.110 4.230 4.340 -0.001 0.000 0.209 124 L C 2.558 179.464 176.870 0.060 0.000 1.094 124 L CA 1.005 55.701 54.840 -0.240 0.000 0.763 124 L CB -0.577 41.352 42.059 -0.216 0.000 0.908 124 L HN 0.103 nan 8.230 nan 0.000 0.437 125 F N 0.761 120.692 119.950 -0.032 0.000 2.163 125 F HA -0.118 4.409 4.527 -0.001 0.000 0.297 125 F C 2.152 177.997 175.800 0.075 0.000 1.094 125 F CA 1.223 59.251 58.000 0.046 0.000 1.290 125 F CB -0.205 38.842 39.000 0.079 0.000 1.017 125 F HN -0.131 nan 8.300 nan 0.000 0.483 126 L N -0.317 120.967 121.223 0.101 0.000 2.046 126 L HA -0.260 4.079 4.340 -0.001 0.000 0.208 126 L C 2.465 179.390 176.870 0.091 0.000 1.077 126 L CA 1.501 56.395 54.840 0.090 0.000 0.747 126 L CB -0.928 41.254 42.059 0.204 0.000 0.896 126 L HN 0.191 nan 8.230 nan 0.000 0.432 127 Q N -0.174 119.712 119.800 0.143 0.000 2.084 127 Q HA -0.278 4.062 4.340 -0.001 0.000 0.202 127 Q C 2.158 178.170 176.000 0.020 0.000 0.978 127 Q CA 1.801 57.670 55.803 0.111 0.000 0.844 127 Q CB -0.160 28.651 28.738 0.122 0.000 0.898 127 Q HN 0.493 nan 8.270 nan 0.000 0.426 128 E N 0.802 120.996 120.200 -0.009 0.000 2.085 128 E HA -0.195 4.155 4.350 -0.001 0.000 0.194 128 E C 1.540 178.079 176.600 -0.103 0.000 0.994 128 E CA 0.852 57.239 56.400 -0.020 0.000 0.801 128 E CB 0.015 29.736 29.700 0.035 0.000 0.743 128 E HN 0.312 nan 8.360 nan 0.000 0.453 129 L N 0.505 121.573 121.223 -0.258 0.000 2.599 129 L HA 0.080 4.420 4.340 -0.001 0.000 0.230 129 L C 0.228 176.996 176.870 -0.170 0.000 1.141 129 L CA 0.329 54.971 54.840 -0.330 0.000 0.877 129 L CB -0.127 41.594 42.059 -0.562 0.000 1.009 129 L HN 0.121 nan 8.230 nan 0.000 0.447 130 E N 0.124 120.273 120.200 -0.085 0.000 2.586 130 E HA -0.237 4.112 4.350 -0.001 0.000 0.259 130 E C -0.069 176.512 176.600 -0.032 0.000 1.107 130 E CA 0.244 56.618 56.400 -0.043 0.000 0.754 130 E CB -1.475 28.201 29.700 -0.040 0.000 1.335 130 E HN 0.473 nan 8.360 nan 0.000 0.411 131 I N 2.005 122.573 120.570 -0.003 0.000 2.352 131 I HA 0.193 4.362 4.170 -0.001 0.000 0.290 131 I C -1.445 174.731 176.117 0.098 0.000 1.036 131 I CA -1.963 59.365 61.300 0.048 0.000 1.336 131 I CB 0.381 38.437 38.000 0.093 0.000 1.407 131 I HN -0.138 nan 8.210 nan 0.000 0.497 132 P HA 0.159 nan 4.420 nan 0.000 0.272 132 P C -1.468 175.873 177.300 0.068 0.000 1.223 132 P CA 0.181 63.249 63.100 -0.054 0.000 0.784 132 P CB 0.646 32.318 31.700 -0.046 0.000 0.923 133 Y N -2.729 117.591 120.300 0.032 0.000 2.689 133 Y HA 0.543 5.093 4.550 -0.001 0.000 0.333 133 Y C -0.988 174.920 175.900 0.014 0.000 1.208 133 Y CA -1.431 56.689 58.100 0.032 0.000 1.055 133 Y CB 0.743 39.232 38.460 0.048 0.000 1.304 133 Y HN 0.253 nan 8.280 nan 0.000 0.455 134 E N 1.634 121.993 120.200 0.265 0.000 2.134 134 E HA 0.151 4.500 4.350 -0.001 0.000 0.278 134 E C -1.396 175.309 176.600 0.175 0.000 0.959 134 E CA -0.855 55.633 56.400 0.146 0.000 0.783 134 E CB 1.286 31.028 29.700 0.069 0.000 1.095 134 E HN 0.480 nan 8.360 nan 0.000 0.399 135 D N 3.094 123.579 120.400 0.142 0.000 2.317 135 D HA 0.004 4.643 4.640 -0.001 0.000 0.252 135 D C -0.030 176.188 176.300 -0.135 0.000 1.174 135 D CA 0.169 54.194 54.000 0.041 0.000 0.866 135 D CB 0.833 41.685 40.800 0.087 0.000 1.127 135 D HN 0.368 nan 8.370 nan 0.000 0.467 136 E N 2.359 122.350 120.200 -0.347 0.000 2.558 136 E HA 0.233 4.583 4.350 -0.001 0.000 0.205 136 E C 1.120 177.455 176.600 -0.442 0.000 1.006 136 E CA -0.046 56.050 56.400 -0.506 0.000 0.961 136 E CB 0.918 30.009 29.700 -1.014 0.000 1.044 136 E HN 0.807 nan 8.360 nan 0.000 0.465 137 G N 2.143 110.769 108.800 -0.289 0.000 4.045 137 G HA2 -0.281 3.679 3.960 -0.001 0.000 0.261 137 G HA3 -0.281 3.679 3.960 -0.001 0.000 0.261 137 G C 0.642 175.451 174.900 -0.152 0.000 1.772 137 G CA 0.105 45.101 45.100 -0.174 0.000 1.264 137 G HN 0.232 nan 8.290 nan 0.000 0.609 138 D N 0.960 121.317 120.400 -0.071 0.000 2.347 138 D HA 0.308 4.948 4.640 -0.001 0.000 0.213 138 D C 0.768 177.118 176.300 0.083 0.000 0.985 138 D CA 1.610 55.622 54.000 0.021 0.000 0.879 138 D CB 0.082 40.941 40.800 0.097 0.000 0.919 138 D HN 0.665 nan 8.370 nan 0.000 0.526 139 Y N -1.681 118.573 120.300 -0.078 0.000 2.655 139 Y HA 0.554 5.104 4.550 -0.001 0.000 0.336 139 Y C -0.768 175.075 175.900 -0.095 0.000 1.154 139 Y CA -1.692 56.359 58.100 -0.082 0.000 1.055 139 Y CB 0.897 39.332 38.460 -0.041 0.000 1.295 139 Y HN -0.234 nan 8.280 nan 0.000 0.465 140 V N -0.629 119.263 119.914 -0.037 0.000 3.074 140 V HA 0.942 5.062 4.120 -0.001 0.000 0.314 140 V C -1.548 174.594 176.094 0.080 0.000 1.117 140 V CA -1.221 61.011 62.300 -0.113 0.000 1.014 140 V CB 1.583 33.173 31.823 -0.388 0.000 1.057 140 V HN 0.846 nan 8.190 nan 0.000 0.438 141 V N 2.182 122.161 119.914 0.108 0.000 2.525 141 V HA 0.487 4.606 4.120 -0.001 0.000 0.299 141 V C -0.193 175.987 176.094 0.144 0.000 1.034 141 V CA -0.524 61.861 62.300 0.141 0.000 0.863 141 V CB 1.666 33.585 31.823 0.160 0.000 0.999 141 V HN 0.833 nan 8.190 nan 0.000 0.423 142 V N 5.517 125.494 119.914 0.105 0.000 2.498 142 V HA 0.202 4.321 4.120 -0.001 0.000 0.279 142 V C 1.422 177.571 176.094 0.092 0.000 1.048 142 V CA -0.452 61.919 62.300 0.117 0.000 0.967 142 V CB 1.273 33.153 31.823 0.095 0.000 0.988 142 V HN 1.044 nan 8.190 nan 0.000 0.473 143 K N 2.822 123.286 120.400 0.107 0.000 2.283 143 K HA -0.060 4.259 4.320 -0.001 0.000 0.202 143 K C 0.599 177.266 176.600 0.111 0.000 1.048 143 K CA 1.083 57.426 56.287 0.093 0.000 0.948 143 K CB 0.186 32.741 32.500 0.091 0.000 0.742 143 K HN 0.676 nan 8.250 nan 0.000 0.458 144 H N -0.933 118.170 119.070 0.055 0.000 2.947 144 H HA 0.340 4.896 4.556 -0.001 0.000 0.354 144 H C 0.098 175.444 175.328 0.029 0.000 1.085 144 H CA -0.217 55.865 56.048 0.057 0.000 1.253 144 H CB 2.305 32.115 29.762 0.081 0.000 1.757 144 H HN 0.032 nan 8.280 nan 0.000 0.523 145 A N 3.952 126.894 122.820 0.202 0.000 1.958 145 A HA -0.212 4.107 4.320 -0.001 0.000 0.221 145 A C 2.252 179.923 177.584 0.145 0.000 1.178 145 A CA 2.179 54.241 52.037 0.042 0.000 0.642 145 A CB -0.701 18.227 19.000 -0.119 0.000 0.816 145 A HN 0.737 nan 8.150 nan 0.000 0.453 146 A N -0.843 122.196 122.820 0.365 0.000 2.019 146 A HA 0.004 4.323 4.320 -0.001 0.000 0.219 146 A C 2.072 179.689 177.584 0.056 0.000 1.164 146 A CA 1.670 53.810 52.037 0.172 0.000 0.644 146 A CB -0.471 18.565 19.000 0.060 0.000 0.805 146 A HN 0.735 nan 8.150 nan 0.000 0.449 147 L N -1.547 119.726 121.223 0.083 0.000 2.056 147 L HA -0.012 4.328 4.340 -0.001 0.000 0.207 147 L C 2.108 178.991 176.870 0.021 0.000 1.078 147 L CA 2.056 56.929 54.840 0.055 0.000 0.749 147 L CB -0.874 41.240 42.059 0.092 0.000 0.901 147 L HN 0.421 nan 8.230 nan 0.000 0.433 148 F N -0.110 119.788 119.950 -0.087 0.000 2.046 148 F HA -0.254 4.273 4.527 -0.001 0.000 0.297 148 F C 2.286 177.976 175.800 -0.183 0.000 1.123 148 F CA 2.131 60.054 58.000 -0.129 0.000 1.199 148 F CB -0.477 38.439 39.000 -0.140 0.000 0.972 148 F HN 0.138 nan 8.300 nan 0.000 0.474 149 I N 0.431 120.805 120.570 -0.325 0.000 2.315 149 I HA -0.220 3.950 4.170 -0.001 0.000 0.248 149 I C 2.644 178.479 176.117 -0.471 0.000 1.117 149 I CA 1.740 62.712 61.300 -0.547 0.000 1.404 149 I CB -0.694 36.899 38.000 -0.679 0.000 1.071 149 I HN 0.368 nan 8.210 nan 0.000 0.419 150 S N -1.579 113.935 115.700 -0.309 0.000 2.383 150 S HA -0.155 4.314 4.470 -0.001 0.000 0.227 150 S C 1.978 176.492 174.600 -0.142 0.000 1.026 150 S CA 1.541 59.682 58.200 -0.098 0.000 0.981 150 S CB -1.171 62.075 63.200 0.076 0.000 0.818 150 S HN 0.446 nan 8.310 nan 0.000 0.472 151 T N 2.656 117.083 114.554 -0.212 0.000 2.674 151 T HA -0.032 4.317 4.350 -0.001 0.000 0.265 151 T C 1.951 176.468 174.700 -0.305 0.000 1.039 151 T CA 1.540 63.504 62.100 -0.227 0.000 1.150 151 T CB -0.686 68.047 68.868 -0.226 0.000 0.864 151 T HN 0.294 nan 8.240 nan 0.000 0.427 152 V N 1.591 121.219 119.914 -0.478 0.000 2.332 152 V HA -0.155 3.965 4.120 -0.001 0.000 0.248 152 V C 2.521 178.475 176.094 -0.233 0.000 1.055 152 V CA 1.495 63.519 62.300 -0.460 0.000 1.038 152 V CB -0.819 30.642 31.823 -0.603 0.000 0.651 152 V HN 0.395 nan 8.190 nan 0.000 0.450 153 L N 0.047 121.152 121.223 -0.197 0.000 1.990 153 L HA -0.235 4.104 4.340 -0.001 0.000 0.213 153 L C 2.788 179.628 176.870 -0.051 0.000 1.072 153 L CA 2.109 56.896 54.840 -0.088 0.000 0.755 153 L CB -0.663 41.367 42.059 -0.047 0.000 0.889 153 L HN 0.419 nan 8.230 nan 0.000 0.432 154 S N -0.460 115.204 115.700 -0.060 0.000 2.370 154 S HA -0.227 4.243 4.470 -0.001 0.000 0.226 154 S C 1.986 176.574 174.600 -0.020 0.000 1.033 154 S CA 1.576 59.757 58.200 -0.033 0.000 1.011 154 S CB -0.043 63.135 63.200 -0.037 0.000 0.852 154 S HN 0.343 nan 8.310 nan 0.000 0.457 155 K N 0.146 120.528 120.400 -0.031 0.000 2.044 155 K HA 0.046 4.365 4.320 -0.001 0.000 0.204 155 K C 2.114 178.771 176.600 0.094 0.000 1.049 155 K CA 1.256 57.565 56.287 0.037 0.000 0.945 155 K CB -0.418 32.102 32.500 0.034 0.000 0.724 155 K HN 0.226 nan 8.250 nan 0.000 0.440 156 V N 2.207 122.178 119.914 0.095 0.000 2.287 156 V HA -0.242 3.877 4.120 -0.001 0.000 0.248 156 V C 2.210 178.320 176.094 0.026 0.000 1.053 156 V CA 1.672 64.028 62.300 0.093 0.000 1.027 156 V CB -0.417 31.452 31.823 0.077 0.000 0.646 156 V HN 0.278 nan 8.190 nan 0.000 0.447 157 L N -0.702 120.524 121.223 0.004 0.000 2.201 157 L HA -0.167 4.173 4.340 -0.001 0.000 0.212 157 L C 2.544 179.407 176.870 -0.012 0.000 1.105 157 L CA 1.166 55.995 54.840 -0.018 0.000 0.775 157 L CB -0.500 41.547 42.059 -0.020 0.000 0.913 157 L HN 0.389 nan 8.230 nan 0.000 0.440 158 Q N -0.033 119.769 119.800 0.002 0.000 2.364 158 Q HA -0.016 4.323 4.340 -0.001 0.000 0.207 158 Q C 0.474 176.475 176.000 0.001 0.000 0.970 158 Q CA 0.371 56.177 55.803 0.004 0.000 0.888 158 Q CB 0.049 28.793 28.738 0.011 0.000 0.951 158 Q HN 0.466 nan 8.270 nan 0.000 0.469 159 L N 2.244 123.467 121.223 -0.001 0.000 2.426 159 L HA 0.030 4.370 4.340 -0.001 0.000 0.271 159 L C -1.169 175.700 176.870 -0.002 0.000 1.169 159 L CA -1.217 53.619 54.840 -0.008 0.000 0.836 159 L CB 0.102 42.151 42.059 -0.018 0.000 1.112 159 L HN 0.014 nan 8.230 nan 0.000 0.465 160 P HA -0.102 nan 4.420 nan 0.000 0.219 160 P C 0.372 177.696 177.300 0.040 0.000 1.150 160 P CA 1.211 64.317 63.100 0.010 0.000 0.814 160 P CB 0.290 31.988 31.700 -0.003 0.000 0.787 161 N N -0.481 118.248 118.700 0.049 0.000 2.282 161 N HA 0.142 4.881 4.740 -0.001 0.000 0.240 161 N C -0.519 175.113 175.510 0.203 0.000 1.182 161 N CA -0.038 53.089 53.050 0.128 0.000 0.874 161 N CB 1.418 39.928 38.487 0.038 0.000 1.126 161 N HN 0.003 nan 8.380 nan 0.000 0.516 162 V N 1.229 121.188 119.914 0.075 0.000 2.472 162 V HA 0.323 4.443 4.120 -0.001 0.000 0.290 162 V C 0.120 176.083 176.094 -0.217 0.000 1.037 162 V CA -0.529 61.743 62.300 -0.047 0.000 0.908 162 V CB 1.893 33.684 31.823 -0.053 0.000 0.985 162 V HN 0.011 nan 8.190 nan 0.000 0.454 163 K N 4.319 124.401 120.400 -0.529 0.000 2.471 163 K HA 0.597 4.916 4.320 -0.001 0.000 0.252 163 K C -1.501 174.721 176.600 -0.630 0.000 0.938 163 K CA -0.539 55.269 56.287 -0.799 0.000 0.796 163 K CB 1.605 33.107 32.500 -1.663 0.000 1.161 163 K HN 0.485 nan 8.250 nan 0.000 0.425 164 L N 5.562 126.501 121.223 -0.473 0.000 2.264 164 L HA 0.525 4.864 4.340 -0.001 0.000 0.287 164 L C -1.520 175.167 176.870 -0.306 0.000 1.039 164 L CA -0.049 54.615 54.840 -0.292 0.000 0.829 164 L CB -0.003 41.976 42.059 -0.134 0.000 1.211 164 L HN 0.589 nan 8.230 nan 0.000 0.427 165 F N 5.349 125.237 119.950 -0.104 0.000 2.499 165 F HA 0.328 4.855 4.527 -0.001 0.000 0.353 165 F C 0.700 176.512 175.800 0.019 0.000 1.196 165 F CA -0.782 57.197 58.000 -0.035 0.000 1.244 165 F CB -0.502 38.433 39.000 -0.109 0.000 1.577 165 F HN 0.607 nan 8.300 nan 0.000 0.614 166 N N 1.056 119.876 118.700 0.201 0.000 2.408 166 N HA 0.369 5.109 4.740 -0.001 0.000 0.260 166 N C 0.834 176.471 175.510 0.212 0.000 1.242 166 N CA 0.202 53.348 53.050 0.159 0.000 0.959 166 N CB 0.704 39.257 38.487 0.110 0.000 1.201 166 N HN 0.512 nan 8.380 nan 0.000 0.511 167 A N -2.055 120.862 122.820 0.162 0.000 2.816 167 A HA -0.163 4.157 4.320 -0.001 0.000 0.270 167 A C -0.167 177.575 177.584 0.264 0.000 1.413 167 A CA 1.401 53.552 52.037 0.190 0.000 0.866 167 A CB -2.440 16.659 19.000 0.166 0.000 1.032 167 A HN 0.832 nan 8.150 nan 0.000 0.642 168 T N -0.129 114.515 114.554 0.151 0.000 2.881 168 T HA 0.571 4.921 4.350 -0.001 0.000 0.290 168 T C 0.048 174.684 174.700 -0.107 0.000 1.000 168 T CA 0.119 62.240 62.100 0.036 0.000 0.978 168 T CB 1.583 70.444 68.868 -0.012 0.000 0.997 168 T HN 1.480 nan 8.240 nan 0.000 0.443 169 C N 1.282 120.459 119.300 -0.206 0.000 2.595 169 C HA 0.917 5.376 4.460 -0.001 0.000 0.338 169 C C -0.030 174.718 174.990 -0.403 0.000 1.219 169 C CA -0.826 57.959 59.018 -0.389 0.000 1.811 169 C CB 0.369 27.745 27.740 -0.606 0.000 2.313 169 C HN 0.642 nan 8.230 nan 0.000 0.499 170 V N 2.740 122.333 119.914 -0.535 0.000 2.406 170 V HA 0.288 4.408 4.120 -0.001 0.000 0.272 170 V C 0.712 176.305 176.094 -0.834 0.000 1.043 170 V CA 0.418 62.386 62.300 -0.554 0.000 0.915 170 V CB 0.889 32.422 31.823 -0.483 0.000 0.988 170 V HN 1.047 nan 8.190 nan 0.000 0.466 171 E N 2.287 122.233 120.200 -0.424 0.000 2.431 171 E HA 0.173 4.522 4.350 -0.001 0.000 0.200 171 E C -0.099 176.649 176.600 0.246 0.000 0.995 171 E CA 0.156 56.463 56.400 -0.154 0.000 0.915 171 E CB 0.697 30.371 29.700 -0.043 0.000 0.930 171 E HN 0.731 nan 8.360 nan 0.000 0.496 172 D N -0.959 119.565 120.400 0.206 0.000 2.764 172 D HA 0.261 4.901 4.640 -0.001 0.000 0.293 172 D C -1.585 174.829 176.300 0.191 0.000 1.287 172 D CA -0.499 53.678 54.000 0.295 0.000 0.768 172 D CB 1.108 41.995 40.800 0.145 0.000 1.288 172 D HN -0.136 nan 8.370 nan 0.000 0.426 173 L N 0.789 122.099 121.223 0.145 0.000 2.334 173 L HA 0.588 4.928 4.340 -0.001 0.000 0.275 173 L C 0.022 176.917 176.870 0.042 0.000 1.036 173 L CA -1.130 53.762 54.840 0.086 0.000 0.807 173 L CB 1.832 43.939 42.059 0.080 0.000 1.231 173 L HN 0.115 nan 8.230 nan 0.000 0.438 174 V N 1.116 121.042 119.914 0.020 0.000 2.498 174 V HA 0.411 4.530 4.120 -0.001 0.000 0.279 174 V C 0.458 176.554 176.094 0.003 0.000 1.048 174 V CA -0.295 62.001 62.300 -0.006 0.000 0.967 174 V CB 1.208 33.010 31.823 -0.035 0.000 0.988 174 V HN 0.960 nan 8.190 nan 0.000 0.473 175 T N 3.385 117.935 114.554 -0.007 0.000 2.907 175 T HA 0.768 5.118 4.350 -0.001 0.000 0.290 175 T C -0.550 174.146 174.700 -0.008 0.000 1.066 175 T CA -1.110 60.996 62.100 0.010 0.000 1.012 175 T CB 2.456 71.336 68.868 0.020 0.000 1.184 175 T HN 0.429 nan 8.240 nan 0.000 0.522 176 R N 0.270 120.785 120.500 0.025 0.000 2.888 176 R HA 0.638 4.978 4.340 -0.001 0.000 0.266 176 R C -2.816 173.507 176.300 0.039 0.000 1.020 176 R CA -2.289 53.830 56.100 0.031 0.000 0.963 176 R CB 0.617 30.968 30.300 0.085 0.000 1.197 176 R HN 0.512 nan 8.270 nan 0.000 0.481 177 P HA 0.109 nan 4.420 nan 0.000 0.269 177 P C -2.260 175.059 177.300 0.032 0.000 1.217 177 P CA -0.729 62.389 63.100 0.030 0.000 0.783 177 P CB -0.304 31.413 31.700 0.028 0.000 0.898 178 P HA -0.066 nan 4.420 nan 0.000 0.269 178 P C 0.237 177.548 177.300 0.017 0.000 1.205 178 P CA 0.366 63.478 63.100 0.020 0.000 0.780 178 P CB -0.275 31.434 31.700 0.015 0.000 0.858 185 T N -0.682 113.903 114.554 0.051 0.000 2.907 185 T HA 0.764 5.114 4.350 -0.001 0.000 0.290 185 T C -0.535 174.208 174.700 0.072 0.000 1.066 185 T CA 0.228 62.351 62.100 0.039 0.000 1.012 185 T CB 1.422 70.303 68.868 0.022 0.000 1.184 185 T HN 2.308 nan 8.240 nan 0.000 0.522 186 V N 1.202 121.157 119.914 0.068 0.000 2.775 186 V HA 0.815 4.934 4.120 -0.001 0.000 0.299 186 V C 0.710 176.927 176.094 0.205 0.000 1.062 186 V CA 0.153 62.512 62.300 0.099 0.000 1.063 186 V CB 0.665 32.532 31.823 0.074 0.000 0.994 186 V HN 1.062 nan 8.190 nan 0.000 0.483 187 A N 2.026 124.942 122.820 0.159 0.000 2.671 187 A HA 0.844 5.164 4.320 -0.001 0.000 0.265 187 A C 0.786 178.413 177.584 0.071 0.000 1.148 187 A CA 0.403 52.542 52.037 0.170 0.000 0.977 187 A CB -0.058 18.894 19.000 -0.080 0.000 1.242 187 A HN 2.253 nan 8.150 nan 0.000 0.591 188 G N -1.208 107.634 108.800 0.069 0.000 2.356 188 G HA2 0.522 4.482 3.960 -0.001 0.000 0.288 188 G HA3 0.522 4.482 3.960 -0.001 0.000 0.288 188 G C -1.044 173.868 174.900 0.019 0.000 1.302 188 G CA 0.275 45.396 45.100 0.034 0.000 0.887 188 G HN 1.507 nan 8.290 nan 0.000 0.521 189 V N -2.793 117.116 119.914 -0.009 0.000 3.040 189 V HA 0.922 5.041 4.120 -0.001 0.000 0.312 189 V C -0.348 175.710 176.094 -0.060 0.000 1.115 189 V CA -1.138 61.147 62.300 -0.024 0.000 0.998 189 V CB 1.669 33.465 31.823 -0.044 0.000 1.042 189 V HN 1.170 nan 8.190 nan 0.000 0.433 190 V N 2.553 122.429 119.914 -0.062 0.000 2.398 190 V HA 0.733 4.853 4.120 -0.001 0.000 0.286 190 V C 0.433 176.441 176.094 -0.142 0.000 1.026 190 V CA 0.347 62.597 62.300 -0.084 0.000 0.868 190 V CB 1.436 33.237 31.823 -0.036 0.000 0.982 190 V HN 1.257 nan 8.190 nan 0.000 0.443 191 T N 1.480 115.924 114.554 -0.184 0.000 2.907 191 T HA 0.721 5.071 4.350 -0.001 0.000 0.292 191 T C -0.678 173.865 174.700 -0.261 0.000 1.043 191 T CA -0.817 61.132 62.100 -0.251 0.000 1.003 191 T CB 2.554 71.231 68.868 -0.319 0.000 1.084 191 T HN 0.503 nan 8.240 nan 0.000 0.483 192 N N -0.694 117.841 118.700 -0.275 0.000 2.927 192 N HA 0.313 5.052 4.740 -0.001 0.000 0.248 192 N C -1.650 173.718 175.510 -0.238 0.000 1.443 192 N CA -0.989 51.893 53.050 -0.280 0.000 0.870 192 N CB 1.452 39.866 38.487 -0.122 0.000 1.444 192 N HN 0.821 nan 8.380 nan 0.000 0.519 193 W N 0.962 122.236 121.300 -0.042 0.000 2.257 193 W HA 0.067 4.726 4.660 -0.001 0.000 0.337 193 W C 1.764 178.274 176.519 -0.015 0.000 1.321 193 W CA -0.290 57.039 57.345 -0.026 0.000 1.267 193 W CB 0.095 29.549 29.460 -0.009 0.000 1.187 193 W HN 0.439 nan 8.180 nan 0.000 0.565 194 T N 2.572 117.269 114.554 0.238 0.000 2.684 194 T HA -0.255 4.094 4.350 -0.001 0.000 0.267 194 T C 1.821 176.644 174.700 0.204 0.000 1.036 194 T CA 1.339 63.543 62.100 0.172 0.000 1.148 194 T CB -0.303 68.664 68.868 0.165 0.000 0.863 194 T HN 0.377 nan 8.240 nan 0.000 0.436 195 L N 0.665 121.996 121.223 0.180 0.000 2.191 195 L HA -0.087 4.252 4.340 -0.001 0.000 0.212 195 L C 2.592 179.540 176.870 0.131 0.000 1.103 195 L CA 0.660 55.577 54.840 0.128 0.000 0.769 195 L CB -0.650 41.449 42.059 0.066 0.000 0.908 195 L HN 0.159 nan 8.230 nan 0.000 0.438 196 V N -0.737 119.282 119.914 0.175 0.000 2.307 196 V HA -0.255 3.865 4.120 -0.001 0.000 0.245 196 V C 2.524 178.692 176.094 0.124 0.000 1.045 196 V CA 2.326 64.717 62.300 0.152 0.000 1.024 196 V CB -0.710 31.229 31.823 0.194 0.000 0.651 196 V HN 0.462 nan 8.190 nan 0.000 0.449 197 T N -0.331 114.305 114.554 0.136 0.000 2.759 197 T HA -0.274 4.075 4.350 -0.001 0.000 0.269 197 T C 1.782 176.578 174.700 0.160 0.000 1.042 197 T CA 1.561 63.748 62.100 0.144 0.000 1.140 197 T CB -0.288 68.681 68.868 0.168 0.000 0.864 197 T HN 0.540 nan 8.240 nan 0.000 0.455 198 Q N 0.360 120.259 119.800 0.166 0.000 2.472 198 Q HA 0.288 4.627 4.340 -0.001 0.000 0.208 198 Q C 0.757 176.797 176.000 0.068 0.000 0.958 198 Q CA -0.056 55.812 55.803 0.108 0.000 0.932 198 Q CB 0.060 28.858 28.738 0.099 0.000 1.007 198 Q HN 0.452 nan 8.270 nan 0.000 0.508 199 A N -0.020 122.845 122.820 0.074 0.000 2.320 199 A HA 0.585 4.904 4.320 -0.001 0.000 0.287 199 A C 0.147 177.760 177.584 0.049 0.000 1.181 199 A CA 0.688 52.758 52.037 0.054 0.000 0.831 199 A CB -0.219 18.815 19.000 0.057 0.000 1.102 199 A HN 0.583 nan 8.150 nan 0.000 0.513 200 H N 0.400 119.492 119.070 0.036 0.000 3.621 200 H HA 0.236 4.792 4.556 -0.001 0.000 0.214 200 H C 1.243 176.584 175.328 0.021 0.000 1.630 200 H CA 0.321 56.384 56.048 0.026 0.000 1.417 200 H CB -0.868 28.910 29.762 0.026 0.000 1.628 200 H HN 1.608 nan 8.280 nan 0.000 0.781 201 G N 0.546 109.357 108.800 0.019 0.000 2.939 201 G HA2 0.596 4.555 3.960 -0.001 0.000 0.216 201 G HA3 0.596 4.555 3.960 -0.001 0.000 0.216 201 G C 1.225 176.135 174.900 0.017 0.000 1.125 201 G CA 1.726 46.836 45.100 0.016 0.000 0.766 201 G HN 1.694 nan 8.290 nan 0.000 0.541 202 T N 0.168 114.735 114.554 0.021 0.000 2.900 202 T HA 0.432 4.781 4.350 -0.001 0.000 0.307 202 T C 0.513 175.228 174.700 0.024 0.000 1.065 202 T CA -0.130 61.984 62.100 0.023 0.000 1.105 202 T CB 0.259 69.143 68.868 0.027 0.000 0.979 202 T HN 0.286 nan 8.240 nan 0.000 0.544 203 Q N 0.586 120.399 119.800 0.022 0.000 2.549 203 Q HA 0.189 4.529 4.340 -0.001 0.000 0.347 203 Q C -0.606 175.409 176.000 0.026 0.000 1.081 203 Q CA 0.483 56.299 55.803 0.022 0.000 1.093 203 Q CB -0.372 28.379 28.738 0.021 0.000 1.067 203 Q HN 0.754 nan 8.270 nan 0.000 0.398 207 D N 4.853 125.265 120.400 0.020 0.000 2.419 207 D HA 0.214 4.854 4.640 -0.001 0.000 0.236 207 D C -1.961 174.328 176.300 -0.018 0.000 1.165 207 D CA 0.065 54.068 54.000 0.003 0.000 0.882 207 D CB 0.804 41.605 40.800 0.001 0.000 1.201 207 D HN 0.252 nan 8.370 nan 0.000 0.443 208 P HA 0.183 nan 4.420 nan 0.000 0.284 208 P C -0.359 176.880 177.300 -0.100 0.000 1.292 208 P CA -0.605 62.447 63.100 -0.080 0.000 0.800 208 P CB 1.221 32.878 31.700 -0.072 0.000 1.188 209 N N -1.343 117.264 118.700 -0.155 0.000 2.563 209 N HA 0.497 5.237 4.740 -0.001 0.000 0.288 209 N C -1.350 174.071 175.510 -0.148 0.000 1.246 209 N CA -0.693 52.261 53.050 -0.159 0.000 0.946 209 N CB 1.214 39.562 38.487 -0.232 0.000 1.213 209 N HN 0.084 nan 8.380 nan 0.000 0.578 210 V N 1.150 120.983 119.914 -0.136 0.000 2.925 210 V HA 0.541 4.661 4.120 -0.001 0.000 0.311 210 V C -0.507 175.515 176.094 -0.120 0.000 1.104 210 V CA -0.666 61.566 62.300 -0.114 0.000 0.954 210 V CB 1.994 33.770 31.823 -0.080 0.000 1.022 210 V HN 0.477 nan 8.190 nan 0.000 0.427 211 I N 2.834 123.342 120.570 -0.104 0.000 2.436 211 I HA 0.485 4.654 4.170 -0.001 0.000 0.289 211 I C -0.153 175.947 176.117 -0.028 0.000 1.010 211 I CA -0.359 60.899 61.300 -0.070 0.000 1.098 211 I CB 1.947 39.901 38.000 -0.077 0.000 1.266 211 I HN 0.677 nan 8.210 nan 0.000 0.434 212 E N 6.320 126.514 120.200 -0.008 0.000 2.214 212 E HA 0.529 4.878 4.350 -0.001 0.000 0.274 212 E C -1.194 175.436 176.600 0.050 0.000 0.977 212 E CA -0.725 55.677 56.400 0.003 0.000 0.827 212 E CB 1.593 31.285 29.700 -0.014 0.000 1.130 212 E HN 0.484 nan 8.360 nan 0.000 0.394 213 L N 2.468 123.739 121.223 0.080 0.000 2.395 213 L HA 0.361 4.701 4.340 -0.001 0.000 0.269 213 L C 0.441 177.356 176.870 0.074 0.000 1.133 213 L CA -0.613 54.289 54.840 0.104 0.000 0.812 213 L CB 1.152 43.303 42.059 0.153 0.000 1.125 213 L HN 0.666 nan 8.230 nan 0.000 0.452 214 A N 1.631 124.480 122.820 0.048 0.000 2.520 214 A HA 0.428 4.748 4.320 -0.001 0.000 0.235 214 A C 1.019 178.506 177.584 -0.162 0.000 1.065 214 A CA 0.720 52.761 52.037 0.005 0.000 0.764 214 A CB -0.059 18.977 19.000 0.060 0.000 1.002 214 A HN 1.091 nan 8.150 nan 0.000 0.502 215 G N -0.333 108.364 108.800 -0.170 0.000 2.198 215 G HA2 -0.081 3.879 3.960 -0.001 0.000 0.156 215 G HA3 -0.081 3.879 3.960 -0.001 0.000 0.156 215 G C -0.319 174.235 174.900 -0.577 0.000 1.012 215 G CA 0.032 44.896 45.100 -0.394 0.000 0.692 215 G HN 0.760 nan 8.290 nan 0.000 0.492 216 Y N 0.635 120.887 120.300 -0.079 0.000 2.562 216 Y HA 0.691 5.240 4.550 -0.001 0.000 0.343 216 Y C 0.769 176.655 175.900 -0.022 0.000 1.025 216 Y CA -0.959 57.117 58.100 -0.039 0.000 1.082 216 Y CB 1.376 39.814 38.460 -0.038 0.000 1.264 216 Y HN -0.036 nan 8.280 nan 0.000 0.478 217 K N 0.471 120.962 120.400 0.151 0.000 2.148 217 K HA 0.220 4.540 4.320 -0.001 0.000 0.239 217 K C 0.328 176.973 176.600 0.076 0.000 1.018 217 K CA -0.787 55.548 56.287 0.081 0.000 0.923 217 K CB 0.613 33.147 32.500 0.058 0.000 1.117 217 K HN 0.627 nan 8.250 nan 0.000 0.477 218 N N 1.771 120.497 118.700 0.045 0.000 2.520 218 N HA -0.133 4.607 4.740 -0.001 0.000 0.185 218 N C 0.577 176.104 175.510 0.027 0.000 1.068 218 N CA 1.075 54.144 53.050 0.031 0.000 0.911 218 N CB -0.035 38.464 38.487 0.020 0.000 0.961 218 N HN 0.560 nan 8.380 nan 0.000 0.446 219 D N -1.099 119.322 120.400 0.035 0.000 2.328 219 D HA 0.088 4.728 4.640 -0.001 0.000 0.221 219 D C 1.203 177.523 176.300 0.034 0.000 1.072 219 D CA 0.440 54.458 54.000 0.030 0.000 0.850 219 D CB -0.172 40.646 40.800 0.029 0.000 0.922 219 D HN 0.162 nan 8.370 nan 0.000 0.516 220 G N 0.223 109.051 108.800 0.047 0.000 2.176 220 G HA2 -0.266 3.694 3.960 -0.001 0.000 0.253 220 G HA3 -0.266 3.694 3.960 -0.001 0.000 0.253 220 G C 0.482 175.441 174.900 0.098 0.000 0.979 220 G CA 0.586 45.702 45.100 0.026 0.000 0.641 220 G HN 0.806 nan 8.290 nan 0.000 0.530 221 T N -1.793 112.855 114.554 0.157 0.000 2.934 221 T HA 0.669 5.019 4.350 -0.001 0.000 0.283 221 T C 0.319 175.202 174.700 0.305 0.000 1.005 221 T CA -0.192 62.037 62.100 0.214 0.000 1.041 221 T CB 2.140 71.076 68.868 0.114 0.000 1.042 221 T HN 0.601 nan 8.240 nan 0.000 0.505 222 R N 1.262 121.915 120.500 0.255 0.000 2.538 222 R HA 0.123 4.463 4.340 -0.001 0.000 0.282 222 R C -0.462 175.805 176.300 -0.055 0.000 1.009 222 R CA 0.056 56.130 56.100 -0.043 0.000 1.063 222 R CB -0.110 30.169 30.300 -0.036 0.000 0.945 222 R HN 0.742 nan 8.270 nan 0.000 0.414 223 D N 4.400 124.717 120.400 -0.137 0.000 2.456 223 D HA 0.129 4.769 4.640 -0.001 0.000 0.219 223 D C 1.009 177.260 176.300 -0.081 0.000 1.126 223 D CA -0.028 53.926 54.000 -0.076 0.000 0.890 223 D CB 0.780 41.543 40.800 -0.062 0.000 1.025 223 D HN 0.497 nan 8.370 nan 0.000 0.511 224 L N 3.018 124.213 121.223 -0.047 0.000 2.450 224 L HA -0.103 4.237 4.340 -0.001 0.000 0.224 224 L C 2.258 179.111 176.870 -0.029 0.000 1.149 224 L CA 2.024 56.843 54.840 -0.034 0.000 0.816 224 L CB -1.508 40.540 42.059 -0.018 0.000 0.932 224 L HN 0.613 nan 8.230 nan 0.000 0.449 225 S N -2.338 113.344 115.700 -0.029 0.000 2.496 225 S HA 0.013 4.483 4.470 -0.001 0.000 0.224 225 S C 1.015 175.601 174.600 -0.024 0.000 0.996 225 S CA 0.379 58.566 58.200 -0.023 0.000 0.927 225 S CB -0.183 63.006 63.200 -0.017 0.000 0.774 225 S HN 0.829 nan 8.310 nan 0.000 0.524 226 Q N 1.080 120.860 119.800 -0.035 0.000 2.245 226 Q HA 0.462 4.801 4.340 -0.001 0.000 0.256 226 Q C -0.943 175.046 176.000 -0.018 0.000 0.942 226 Q CA -0.827 54.959 55.803 -0.028 0.000 0.896 226 Q CB 1.269 29.981 28.738 -0.043 0.000 1.272 226 Q HN 0.096 nan 8.270 nan 0.000 0.442 227 K N 2.111 122.519 120.400 0.013 0.000 2.416 227 K HA -0.020 4.299 4.320 -0.001 0.000 0.283 227 K C -0.696 175.971 176.600 0.113 0.000 1.037 227 K CA 0.175 56.482 56.287 0.034 0.000 0.995 227 K CB 0.204 32.741 32.500 0.062 0.000 0.938 227 K HN 0.465 nan 8.250 nan 0.000 0.475 228 H N 2.707 121.806 119.070 0.049 0.000 2.683 228 H HA 0.217 4.773 4.556 -0.001 0.000 0.339 228 H C 0.313 175.752 175.328 0.185 0.000 1.081 228 H CA 0.624 56.714 56.048 0.070 0.000 1.432 228 H CB 0.718 30.495 29.762 0.026 0.000 1.462 228 H HN 0.846 nan 8.280 nan 0.000 0.557 229 G N 2.436 111.391 108.800 0.259 0.000 2.684 229 G HA2 0.381 4.340 3.960 -0.001 0.000 0.255 229 G HA3 0.381 4.340 3.960 -0.001 0.000 0.255 229 G C -0.260 174.871 174.900 0.384 0.000 1.219 229 G CA 0.131 45.464 45.100 0.389 0.000 0.901 229 G HN 0.592 nan 8.290 nan 0.000 0.548 230 V N -1.784 118.309 119.914 0.298 0.000 3.040 230 V HA 0.769 4.889 4.120 -0.001 0.000 0.312 230 V C -0.391 175.793 176.094 0.149 0.000 1.115 230 V CA -1.305 61.102 62.300 0.179 0.000 0.998 230 V CB 1.881 33.728 31.823 0.040 0.000 1.042 230 V HN 0.621 nan 8.190 nan 0.000 0.433 231 I N 3.179 123.823 120.570 0.124 0.000 2.404 231 I HA 0.510 4.679 4.170 -0.001 0.000 0.293 231 I C -0.974 175.159 176.117 0.027 0.000 0.992 231 I CA -0.703 60.629 61.300 0.054 0.000 1.149 231 I CB 1.810 39.817 38.000 0.012 0.000 1.315 231 I HN 0.566 nan 8.210 nan 0.000 0.446 232 L N 6.131 127.346 121.223 -0.014 0.000 2.294 232 L HA 0.452 4.792 4.340 -0.001 0.000 0.283 232 L C -0.264 176.562 176.870 -0.073 0.000 1.015 232 L CA 0.201 55.016 54.840 -0.041 0.000 0.831 232 L CB 1.497 43.544 42.059 -0.019 0.000 1.217 232 L HN 0.522 nan 8.230 nan 0.000 0.420 233 S N 2.657 118.245 115.700 -0.186 0.000 2.438 233 S HA 0.626 5.096 4.470 -0.001 0.000 0.293 233 S C 0.190 174.849 174.600 0.099 0.000 1.141 233 S CA -0.013 58.151 58.200 -0.061 0.000 1.080 233 S CB 0.197 63.341 63.200 -0.092 0.000 0.978 233 S HN 0.774 nan 8.310 nan 0.000 0.479 234 T N 0.754 115.373 114.554 0.109 0.000 3.732 234 T HA 0.191 4.541 4.350 -0.001 0.000 0.234 234 T C 0.655 175.424 174.700 0.116 0.000 1.146 234 T CA -0.379 61.798 62.100 0.128 0.000 1.454 234 T CB -0.286 68.641 68.868 0.099 0.000 0.910 234 T HN 0.556 nan 8.240 nan 0.000 0.640 235 T N -1.299 113.339 114.554 0.140 0.000 3.188 235 T HA 0.547 4.896 4.350 -0.001 0.000 0.250 235 T C 1.375 176.136 174.700 0.102 0.000 1.077 235 T CA 0.180 62.354 62.100 0.124 0.000 0.967 235 T CB -0.490 68.477 68.868 0.165 0.000 1.006 235 T HN 1.385 nan 8.240 nan 0.000 0.552 236 G N 2.326 111.179 108.800 0.088 0.000 2.750 236 G HA2 -0.125 3.835 3.960 -0.001 0.000 0.228 236 G HA3 -0.125 3.835 3.960 -0.001 0.000 0.228 236 G C -0.359 174.564 174.900 0.039 0.000 1.367 236 G CA -0.246 44.872 45.100 0.030 0.000 0.871 236 G HN 1.196 nan 8.290 nan 0.000 0.560 237 H N -0.338 118.762 119.070 0.051 0.000 2.509 237 H HA 0.694 5.250 4.556 -0.001 0.000 0.359 237 H C 0.461 175.815 175.328 0.043 0.000 1.253 237 H CA -0.244 55.822 56.048 0.031 0.000 1.373 237 H CB 0.568 30.332 29.762 0.004 0.000 1.555 237 H HN 0.559 nan 8.280 nan 0.000 0.586 238 D N -0.290 120.244 120.400 0.223 0.000 2.525 238 D HA 0.290 4.930 4.640 -0.001 0.000 0.235 238 D C 0.664 177.040 176.300 0.127 0.000 1.137 238 D CA 1.881 55.963 54.000 0.136 0.000 0.868 238 D CB 0.524 41.382 40.800 0.097 0.000 1.180 238 D HN 0.882 nan 8.370 nan 0.000 0.465 239 G N 3.031 111.877 108.800 0.076 0.000 2.609 239 G HA2 0.080 4.039 3.960 -0.001 0.000 0.082 239 G HA3 0.080 4.039 3.960 -0.001 0.000 0.082 239 G C -1.946 172.965 174.900 0.019 0.000 1.075 239 G CA 0.036 45.163 45.100 0.045 0.000 1.172 239 G HN 0.451 nan 8.290 nan 0.000 0.532 240 P HA 0.350 nan 4.420 nan 0.000 0.209 240 P C -0.107 177.081 177.300 -0.187 0.000 1.196 240 P CA 0.656 63.684 63.100 -0.119 0.000 0.906 240 P CB 0.175 31.802 31.700 -0.122 0.000 0.754 241 F N 0.345 120.330 119.950 0.058 0.000 2.291 241 F HA 0.620 5.147 4.527 -0.001 0.000 0.368 241 F C 0.765 176.609 175.800 0.073 0.000 1.085 241 F CA -0.927 57.121 58.000 0.080 0.000 1.165 241 F CB 0.788 39.818 39.000 0.049 0.000 1.429 241 F HN -0.044 nan 8.300 nan 0.000 0.503 242 G N 0.752 109.713 108.800 0.270 0.000 2.719 242 G HA2 0.551 4.510 3.960 -0.001 0.000 0.298 242 G HA3 0.551 4.510 3.960 -0.001 0.000 0.298 242 G C -0.113 174.896 174.900 0.182 0.000 1.411 242 G CA -0.453 44.746 45.100 0.165 0.000 0.991 242 G HN 0.896 nan 8.290 nan 0.000 0.509 243 A N 0.621 123.539 122.820 0.162 0.000 2.783 243 A HA -0.264 4.056 4.320 -0.001 0.000 0.292 243 A C 1.150 178.828 177.584 0.157 0.000 1.495 243 A CA 1.537 53.658 52.037 0.140 0.000 0.787 243 A CB -2.120 16.924 19.000 0.074 0.000 1.017 243 A HN 1.783 nan 8.150 nan 0.000 0.516 244 F N -0.447 119.567 119.950 0.106 0.000 2.075 244 F HA -0.219 4.307 4.527 -0.001 0.000 0.297 244 F C 2.402 178.256 175.800 0.090 0.000 1.113 244 F CA 2.863 60.922 58.000 0.098 0.000 1.218 244 F CB -0.384 38.664 39.000 0.079 0.000 0.984 244 F HN 0.468 nan 8.300 nan 0.000 0.472 245 C N 0.383 119.850 119.300 0.279 0.000 2.450 245 C HA 0.059 4.519 4.460 -0.001 0.000 0.279 245 C C 3.105 178.180 174.990 0.141 0.000 1.335 245 C CA 0.748 59.885 59.018 0.199 0.000 1.749 245 C CB -1.782 26.107 27.740 0.248 0.000 1.963 245 C HN 0.650 nan 8.230 nan 0.000 0.501 246 A N 1.072 123.984 122.820 0.154 0.000 1.877 246 A HA -0.206 4.114 4.320 -0.001 0.000 0.216 246 A C 2.176 179.676 177.584 -0.140 0.000 1.186 246 A CA 1.630 53.600 52.037 -0.111 0.000 0.620 246 A CB -0.442 18.409 19.000 -0.249 0.000 0.822 246 A HN 0.671 nan 8.150 nan 0.000 0.443 247 K N -1.153 119.164 120.400 -0.139 0.000 2.057 247 K HA -0.137 4.182 4.320 -0.001 0.000 0.206 247 K C 2.349 178.831 176.600 -0.196 0.000 1.050 247 K CA 1.412 57.604 56.287 -0.159 0.000 0.935 247 K CB -0.137 32.272 32.500 -0.152 0.000 0.715 247 K HN 0.266 nan 8.250 nan 0.000 0.439 248 R N 1.651 121.972 120.500 -0.298 0.000 2.075 248 R HA -0.015 4.325 4.340 -0.001 0.000 0.232 248 R C 1.902 178.129 176.300 -0.123 0.000 1.126 248 R CA 1.238 57.178 56.100 -0.267 0.000 0.963 248 R CB -0.548 29.510 30.300 -0.402 0.000 0.858 248 R HN 0.154 nan 8.270 nan 0.000 0.435 249 I N -0.468 120.049 120.570 -0.089 0.000 2.179 249 I HA -0.270 3.900 4.170 -0.001 0.000 0.242 249 I C 2.046 178.143 176.117 -0.033 0.000 1.088 249 I CA 1.166 62.441 61.300 -0.043 0.000 1.357 249 I CB -0.260 37.700 38.000 -0.066 0.000 1.051 249 I HN -0.034 nan 8.210 nan 0.000 0.409 250 V N 0.746 120.622 119.914 -0.063 0.000 2.407 250 V HA -0.314 3.805 4.120 -0.001 0.000 0.248 250 V C 2.185 178.259 176.094 -0.034 0.000 1.055 250 V CA 2.235 64.510 62.300 -0.040 0.000 1.049 250 V CB -0.626 31.161 31.823 -0.061 0.000 0.662 250 V HN 0.485 nan 8.190 nan 0.000 0.455 251 D N 0.094 120.462 120.400 -0.053 0.000 2.097 251 D HA -0.126 4.514 4.640 -0.001 0.000 0.197 251 D C 1.964 178.249 176.300 -0.025 0.000 0.984 251 D CA 1.461 55.434 54.000 -0.044 0.000 0.826 251 D CB -0.129 40.632 40.800 -0.065 0.000 0.973 251 D HN 0.433 nan 8.370 nan 0.000 0.460 252 I N -0.095 120.462 120.570 -0.021 0.000 2.202 252 I HA -0.152 4.018 4.170 -0.001 0.000 0.242 252 I C 0.786 176.907 176.117 0.006 0.000 1.091 252 I CA 0.692 61.990 61.300 -0.005 0.000 1.368 252 I CB -0.236 37.765 38.000 0.002 0.000 1.058 252 I HN 0.004 nan 8.210 nan 0.000 0.410 253 D N 1.051 121.459 120.400 0.014 0.000 2.295 253 D HA 0.203 4.842 4.640 -0.001 0.000 0.248 253 D C 1.085 177.395 176.300 0.016 0.000 1.154 253 D CA 0.278 54.292 54.000 0.024 0.000 0.857 253 D CB 1.590 42.421 40.800 0.051 0.000 1.117 253 D HN 0.185 nan 8.370 nan 0.000 0.468 254 Q N 3.403 123.210 119.800 0.011 0.000 2.167 254 Q HA -0.154 4.186 4.340 -0.001 0.000 0.202 254 Q C 1.462 177.467 176.000 0.008 0.000 0.970 254 Q CA 1.477 57.284 55.803 0.006 0.000 0.855 254 Q CB -0.677 28.063 28.738 0.004 0.000 0.911 254 Q HN 0.519 nan 8.270 nan 0.000 0.438 255 N N -0.295 118.412 118.700 0.012 0.000 2.336 255 N HA 0.229 4.969 4.740 -0.001 0.000 0.189 255 N C 0.349 175.871 175.510 0.020 0.000 1.113 255 N CA 0.841 53.898 53.050 0.011 0.000 0.858 255 N CB 0.760 39.251 38.487 0.006 0.000 0.970 255 N HN 0.726 nan 8.380 nan 0.000 0.471 256 Q N 0.571 120.391 119.800 0.033 0.000 2.307 256 Q HA 0.532 4.872 4.340 -0.001 0.000 0.262 256 Q C -0.533 175.484 176.000 0.027 0.000 0.961 256 Q CA -0.610 55.226 55.803 0.054 0.000 0.882 256 Q CB 0.715 29.519 28.738 0.110 0.000 1.264 256 Q HN 0.218 nan 8.270 nan 0.000 0.446 257 K N 1.201 121.613 120.400 0.020 0.000 2.259 257 K HA 0.674 4.994 4.320 -0.001 0.000 0.249 257 K C -0.949 175.642 176.600 -0.015 0.000 0.942 257 K CA -1.073 55.212 56.287 -0.002 0.000 0.816 257 K CB 2.419 34.917 32.500 -0.004 0.000 1.155 257 K HN 0.565 nan 8.250 nan 0.000 0.428 258 L N 2.229 123.433 121.223 -0.033 0.000 2.361 258 L HA 0.169 4.509 4.340 -0.001 0.000 0.278 258 L C 1.253 178.098 176.870 -0.041 0.000 1.113 258 L CA 0.727 55.536 54.840 -0.051 0.000 0.849 258 L CB 0.850 42.875 42.059 -0.057 0.000 1.155 258 L HN 0.919 nan 8.230 nan 0.000 0.452 259 G N 3.260 112.032 108.800 -0.046 0.000 2.440 259 G HA2 0.181 4.141 3.960 -0.001 0.000 0.218 259 G HA3 0.181 4.141 3.960 -0.001 0.000 0.218 259 G C 0.748 175.622 174.900 -0.044 0.000 1.154 259 G CA 0.478 45.554 45.100 -0.039 0.000 0.767 259 G HN 1.298 nan 8.290 nan 0.000 0.552 260 G N -0.644 108.126 108.800 -0.050 0.000 3.295 260 G HA2 -0.089 3.870 3.960 -0.001 0.000 0.686 260 G HA3 -0.089 3.870 3.960 -0.001 0.000 0.686 260 G C -0.071 174.794 174.900 -0.059 0.000 0.958 260 G CA -0.036 45.035 45.100 -0.048 0.000 0.787 260 G HN 0.659 nan 8.290 nan 0.000 0.523 261 M N 2.164 121.724 119.600 -0.067 0.000 2.248 261 M HA 0.253 4.733 4.480 -0.001 0.000 0.345 261 M C 0.783 177.029 176.300 -0.090 0.000 1.243 261 M CA 0.012 55.258 55.300 -0.091 0.000 1.090 261 M CB 0.253 32.775 32.600 -0.131 0.000 1.683 261 M HN 0.555 nan 8.290 nan 0.000 0.450 262 K N 3.480 123.827 120.400 -0.087 0.000 2.646 262 K HA 0.553 4.872 4.320 -0.001 0.000 0.270 262 K C 0.391 176.943 176.600 -0.080 0.000 1.026 262 K CA -0.311 55.931 56.287 -0.075 0.000 1.043 262 K CB -0.297 32.163 32.500 -0.067 0.000 1.383 262 K HN 0.855 nan 8.250 nan 0.000 0.513 263 G N 0.126 108.887 108.800 -0.064 0.000 2.684 263 G HA2 0.239 4.199 3.960 -0.001 0.000 0.255 263 G HA3 0.239 4.199 3.960 -0.001 0.000 0.255 263 G C -0.586 174.280 174.900 -0.057 0.000 1.219 263 G CA -0.561 44.503 45.100 -0.059 0.000 0.901 263 G HN 0.387 nan 8.290 nan 0.000 0.548 264 L N 0.405 121.597 121.223 -0.051 0.000 2.319 264 L HA 0.401 4.741 4.340 -0.001 0.000 0.280 264 L C -0.788 176.068 176.870 -0.024 0.000 1.099 264 L CA -0.298 54.515 54.840 -0.046 0.000 0.828 264 L CB 0.901 42.930 42.059 -0.049 0.000 1.150 264 L HN 0.455 nan 8.230 nan 0.000 0.442 265 D N 4.865 125.259 120.400 -0.011 0.000 2.318 265 D HA 0.138 4.778 4.640 -0.001 0.000 0.233 265 D C 0.450 176.760 176.300 0.017 0.000 1.348 265 D CA -0.370 53.644 54.000 0.024 0.000 0.983 265 D CB 1.072 41.916 40.800 0.073 0.000 1.416 265 D HN 0.553 nan 8.370 nan 0.000 0.558 266 M N 1.414 121.004 119.600 -0.016 0.000 2.117 266 M HA -0.135 4.345 4.480 -0.001 0.000 0.262 266 M C 1.538 177.811 176.300 -0.044 0.000 1.065 266 M CA 1.117 56.395 55.300 -0.037 0.000 1.114 266 M CB -0.115 32.452 32.600 -0.055 0.000 1.361 266 M HN 0.294 nan 8.290 nan 0.000 0.408 267 N N -0.008 118.643 118.700 -0.080 0.000 2.043 267 N HA -0.163 4.577 4.740 -0.001 0.000 0.193 267 N C 1.513 176.902 175.510 -0.200 0.000 1.037 267 N CA 1.687 54.630 53.050 -0.178 0.000 0.851 267 N CB -0.674 37.636 38.487 -0.294 0.000 1.027 267 N HN 0.523 nan 8.380 nan 0.000 0.422 268 H N 0.433 119.503 119.070 -0.001 0.000 2.363 268 H HA 0.172 4.728 4.556 -0.001 0.000 0.301 268 H C 2.027 177.373 175.328 0.030 0.000 1.074 268 H CA 1.315 57.375 56.048 0.020 0.000 1.354 268 H CB -0.098 29.662 29.762 -0.003 0.000 1.397 268 H HN 0.248 nan 8.280 nan 0.000 0.516 269 A N 1.217 124.094 122.820 0.095 0.000 1.865 269 A HA -0.228 4.092 4.320 -0.001 0.000 0.217 269 A C 2.100 179.698 177.584 0.024 0.000 1.191 269 A CA 1.955 54.010 52.037 0.029 0.000 0.623 269 A CB -0.369 18.624 19.000 -0.011 0.000 0.826 269 A HN 0.467 nan 8.150 nan 0.000 0.444 270 E N -1.627 118.588 120.200 0.025 0.000 2.072 270 E HA -0.216 4.134 4.350 -0.001 0.000 0.191 270 E C 1.983 178.619 176.600 0.060 0.000 0.985 270 E CA 1.340 57.754 56.400 0.023 0.000 0.801 270 E CB -0.307 29.399 29.700 0.009 0.000 0.750 270 E HN 0.852 nan 8.360 nan 0.000 0.452 271 H N 1.481 120.549 119.070 -0.003 0.000 2.267 271 H HA -0.140 4.415 4.556 -0.001 0.000 0.297 271 H C 1.649 177.014 175.328 0.061 0.000 1.080 271 H CA 2.229 58.290 56.048 0.021 0.000 1.278 271 H CB -0.003 29.764 29.762 0.008 0.000 1.365 271 H HN 0.040 nan 8.280 nan 0.000 0.489 272 D N -0.422 120.032 120.400 0.090 0.000 2.117 272 D HA -0.134 4.506 4.640 -0.001 0.000 0.197 272 D C 2.512 178.802 176.300 -0.016 0.000 0.987 272 D CA 1.248 55.262 54.000 0.023 0.000 0.829 272 D CB -0.498 40.269 40.800 -0.056 0.000 0.961 272 D HN 0.266 nan 8.370 nan 0.000 0.460 273 V N 0.773 120.675 119.914 -0.020 0.000 2.287 273 V HA -0.228 3.891 4.120 -0.001 0.000 0.248 273 V C 2.661 178.798 176.094 0.071 0.000 1.053 273 V CA 1.122 63.429 62.300 0.012 0.000 1.027 273 V CB -0.493 31.332 31.823 0.003 0.000 0.646 273 V HN 0.059 nan 8.190 nan 0.000 0.447 274 V N -0.088 119.852 119.914 0.045 0.000 2.255 274 V HA -0.258 3.861 4.120 -0.001 0.000 0.247 274 V C 2.326 178.523 176.094 0.171 0.000 1.051 274 V CA 1.966 64.311 62.300 0.075 0.000 1.018 274 V CB -0.608 31.213 31.823 -0.004 0.000 0.641 274 V HN 0.370 nan 8.190 nan 0.000 0.445 275 I N -0.068 120.537 120.570 0.059 0.000 2.163 275 I HA -0.241 3.929 4.170 -0.001 0.000 0.243 275 I C 2.397 178.649 176.117 0.224 0.000 1.085 275 I CA 1.864 63.221 61.300 0.096 0.000 1.347 275 I CB -1.648 36.334 38.000 -0.031 0.000 1.044 275 I HN 0.473 nan 8.210 nan 0.000 0.408 276 H N 0.047 119.158 119.070 0.068 0.000 2.524 276 H HA 0.100 4.656 4.556 -0.001 0.000 0.282 276 H C 1.075 176.440 175.328 0.063 0.000 1.016 276 H CA -0.011 56.074 56.048 0.062 0.000 1.270 276 H CB 0.333 30.117 29.762 0.036 0.000 1.394 276 H HN 0.241 nan 8.280 nan 0.000 0.568 277 S N -0.319 115.488 115.700 0.178 0.000 2.576 277 S HA 0.334 4.804 4.470 -0.001 0.000 0.272 277 S C 1.023 175.553 174.600 -0.116 0.000 1.352 277 S CA 0.381 58.629 58.200 0.081 0.000 1.021 277 S CB 1.273 64.526 63.200 0.088 0.000 0.887 277 S HN 0.794 nan 8.310 nan 0.000 0.542 278 G N 0.480 109.279 108.800 -0.001 0.000 2.384 278 G HA2 0.244 4.204 3.960 -0.001 0.000 0.200 278 G HA3 0.244 4.204 3.960 -0.001 0.000 0.200 278 G C -0.342 174.621 174.900 0.105 0.000 1.205 278 G CA -0.408 44.715 45.100 0.038 0.000 1.116 278 G HN 1.268 nan 8.290 nan 0.000 0.547 279 A N -0.341 122.436 122.820 -0.071 0.000 2.520 279 A HA 0.526 4.846 4.320 -0.001 0.000 0.245 279 A C -0.124 177.385 177.584 -0.125 0.000 1.072 279 A CA 0.608 52.374 52.037 -0.453 0.000 0.761 279 A CB -0.037 18.682 19.000 -0.468 0.000 1.004 279 A HN 1.852 nan 8.150 nan 0.000 0.499 280 Y N 2.960 123.143 120.300 -0.196 0.000 2.336 280 Y HA 0.387 4.936 4.550 -0.001 0.000 0.335 280 Y C 1.164 177.018 175.900 -0.077 0.000 1.046 280 Y CA 0.075 58.172 58.100 -0.006 0.000 1.198 280 Y CB 1.104 39.693 38.460 0.215 0.000 1.182 280 Y HN 0.786 nan 8.280 nan 0.000 0.502 281 A N 4.135 126.557 122.820 -0.663 0.000 1.972 281 A HA -0.092 4.228 4.320 -0.001 0.000 0.219 281 A C 2.054 179.315 177.584 -0.539 0.000 1.169 281 A CA 1.765 53.490 52.037 -0.519 0.000 0.635 281 A CB -1.121 17.650 19.000 -0.381 0.000 0.810 281 A HN 1.037 nan 8.150 nan 0.000 0.446 282 G N -1.687 106.572 108.800 -0.902 0.000 2.777 282 G HA2 0.363 4.322 3.960 -0.001 0.000 0.211 282 G HA3 0.363 4.322 3.960 -0.001 0.000 0.211 282 G C 0.163 175.013 174.900 -0.083 0.000 1.149 282 G CA 0.779 45.652 45.100 -0.380 0.000 0.785 282 G HN 0.295 nan 8.290 nan 0.000 0.536 283 V N 0.902 120.825 119.914 0.014 0.000 2.638 283 V HA 0.302 4.421 4.120 -0.001 0.000 0.306 283 V C -1.220 174.869 176.094 -0.008 0.000 1.052 283 V CA -1.174 61.191 62.300 0.110 0.000 0.885 283 V CB 2.077 34.057 31.823 0.262 0.000 0.999 283 V HN -0.020 nan 8.190 nan 0.000 0.424 284 D N 2.423 122.785 120.400 -0.062 0.000 2.372 284 D HA 0.254 4.894 4.640 -0.001 0.000 0.243 284 D C 0.743 176.947 176.300 -0.159 0.000 1.121 284 D CA 0.533 54.452 54.000 -0.135 0.000 0.898 284 D CB 0.295 41.009 40.800 -0.144 0.000 1.202 284 D HN 0.743 nan 8.370 nan 0.000 0.428 285 N N -0.957 117.614 118.700 -0.216 0.000 2.741 285 N HA -0.262 4.477 4.740 -0.001 0.000 0.251 285 N C -0.632 174.868 175.510 -0.016 0.000 1.112 285 N CA 0.312 53.279 53.050 -0.139 0.000 0.750 285 N CB -0.811 37.555 38.487 -0.202 0.000 1.119 285 N HN 0.281 nan 8.380 nan 0.000 0.561 286 M N 0.830 120.326 119.600 -0.174 0.000 2.253 286 M HA 0.528 5.008 4.480 -0.001 0.000 0.314 286 M C -1.605 174.480 176.300 -0.358 0.000 1.019 286 M CA -0.569 54.644 55.300 -0.146 0.000 0.932 286 M CB 1.046 33.603 32.600 -0.072 0.000 1.606 286 M HN 0.104 nan 8.290 nan 0.000 0.430 287 Y N 3.576 123.708 120.300 -0.280 0.000 2.545 287 Y HA 0.753 5.303 4.550 -0.001 0.000 0.348 287 Y C -1.266 174.373 175.900 -0.434 0.000 1.002 287 Y CA -0.676 57.304 58.100 -0.200 0.000 1.039 287 Y CB 1.975 40.368 38.460 -0.111 0.000 1.271 287 Y HN 0.572 nan 8.280 nan 0.000 0.467 288 F N 0.787 120.831 119.950 0.156 0.000 2.576 288 F HA 0.855 5.382 4.527 -0.001 0.000 0.313 288 F C -0.074 175.775 175.800 0.082 0.000 1.078 288 F CA -0.754 57.301 58.000 0.092 0.000 0.921 288 F CB 2.184 41.214 39.000 0.050 0.000 1.232 288 F HN 0.550 nan 8.300 nan 0.000 0.459 289 A N 0.943 123.924 122.820 0.267 0.000 2.583 289 A HA 0.896 5.215 4.320 -0.001 0.000 0.289 289 A C -0.012 177.665 177.584 0.154 0.000 1.151 289 A CA -0.320 51.822 52.037 0.174 0.000 0.695 289 A CB 0.896 19.966 19.000 0.117 0.000 1.290 289 A HN 1.846 nan 8.150 nan 0.000 0.419 290 G N -0.708 108.159 108.800 0.112 0.000 2.645 290 G HA2 -0.069 3.891 3.960 -0.001 0.000 0.246 290 G HA3 -0.069 3.891 3.960 -0.001 0.000 0.246 290 G C 0.720 175.671 174.900 0.084 0.000 1.322 290 G CA 0.294 45.449 45.100 0.091 0.000 0.898 290 G HN 1.069 nan 8.290 nan 0.000 0.573 291 M N 0.371 120.022 119.600 0.085 0.000 2.446 291 M HA -0.009 4.471 4.480 -0.001 0.000 0.263 291 M C 2.166 178.526 176.300 0.100 0.000 1.066 291 M CA 1.970 57.330 55.300 0.100 0.000 1.087 291 M CB -1.289 31.422 32.600 0.185 0.000 1.406 291 M HN 0.783 nan 8.290 nan 0.000 0.459 292 E N 0.193 120.455 120.200 0.104 0.000 2.118 292 E HA -0.151 4.199 4.350 -0.001 0.000 0.195 292 E C 1.873 178.454 176.600 -0.032 0.000 0.992 292 E CA 1.150 57.598 56.400 0.079 0.000 0.804 292 E CB 0.225 30.032 29.700 0.178 0.000 0.741 292 E HN 0.276 nan 8.360 nan 0.000 0.458 293 V N 0.927 120.841 119.914 0.001 0.000 2.407 293 V HA -0.272 3.848 4.120 -0.001 0.000 0.248 293 V C 2.358 178.406 176.094 -0.077 0.000 1.055 293 V CA 1.748 64.017 62.300 -0.053 0.000 1.049 293 V CB -0.682 31.171 31.823 0.050 0.000 0.662 293 V HN 0.438 nan 8.190 nan 0.000 0.455 294 A N -0.685 122.106 122.820 -0.049 0.000 1.930 294 A HA -0.159 4.161 4.320 -0.001 0.000 0.217 294 A C 2.232 179.771 177.584 -0.076 0.000 1.175 294 A CA 1.394 53.388 52.037 -0.072 0.000 0.627 294 A CB -0.314 18.652 19.000 -0.056 0.000 0.815 294 A HN 0.515 nan 8.150 nan 0.000 0.443 295 E N -0.437 119.729 120.200 -0.056 0.000 2.028 295 E HA -0.162 4.187 4.350 -0.001 0.000 0.191 295 E C 2.030 178.569 176.600 -0.102 0.000 0.988 295 E CA 1.180 57.544 56.400 -0.060 0.000 0.799 295 E CB -0.564 29.123 29.700 -0.022 0.000 0.755 295 E HN 0.494 nan 8.360 nan 0.000 0.447 296 L N 1.798 122.919 121.223 -0.170 0.000 2.012 296 L HA -0.174 4.166 4.340 -0.001 0.000 0.210 296 L C 1.244 178.044 176.870 -0.117 0.000 1.073 296 L CA 1.981 56.687 54.840 -0.223 0.000 0.748 296 L CB -0.275 41.500 42.059 -0.473 0.000 0.891 296 L HN -0.078 nan 8.230 nan 0.000 0.431 297 D N -0.335 120.012 120.400 -0.088 0.000 2.349 297 D HA 0.228 4.867 4.640 -0.001 0.000 0.214 297 D C 1.103 177.370 176.300 -0.055 0.000 1.063 297 D CA 0.823 54.807 54.000 -0.026 0.000 0.847 297 D CB -0.029 40.794 40.800 0.038 0.000 0.933 297 D HN 0.442 nan 8.370 nan 0.000 0.513 298 G N 1.369 110.126 108.800 -0.072 0.000 2.333 298 G HA2 -0.271 3.688 3.960 -0.001 0.000 0.296 298 G HA3 -0.271 3.688 3.960 -0.001 0.000 0.296 298 G C 0.054 174.900 174.900 -0.091 0.000 1.059 298 G CA 0.154 45.212 45.100 -0.070 0.000 1.050 298 G HN 0.303 nan 8.290 nan 0.000 0.508 299 L N -0.925 120.230 121.223 -0.114 0.000 2.365 299 L HA 0.472 4.812 4.340 -0.001 0.000 0.267 299 L C 0.973 177.787 176.870 -0.094 0.000 1.033 299 L CA -1.321 53.443 54.840 -0.127 0.000 0.802 299 L CB 0.809 42.759 42.059 -0.182 0.000 1.267 299 L HN 0.195 nan 8.230 nan 0.000 0.457 300 N N -0.069 118.587 118.700 -0.073 0.000 2.371 300 N HA 0.189 4.929 4.740 -0.001 0.000 0.243 300 N C -0.502 174.965 175.510 -0.072 0.000 1.287 300 N CA -0.391 52.624 53.050 -0.059 0.000 0.911 300 N CB 0.492 38.967 38.487 -0.020 0.000 1.142 300 N HN 0.495 nan 8.380 nan 0.000 0.451 301 R N 0.598 121.046 120.500 -0.087 0.000 2.607 301 R HA 0.412 4.751 4.340 -0.001 0.000 0.261 301 R C 0.316 176.568 176.300 -0.080 0.000 1.051 301 R CA -0.655 55.383 56.100 -0.104 0.000 1.110 301 R CB 0.608 30.809 30.300 -0.165 0.000 1.158 301 R HN 0.620 nan 8.270 nan 0.000 0.543 302 M N -0.919 118.627 119.600 -0.090 0.000 2.249 302 M HA 0.269 4.748 4.480 -0.001 0.000 0.318 302 M C 0.564 176.799 176.300 -0.108 0.000 0.930 302 M CA 0.856 56.102 55.300 -0.090 0.000 1.080 302 M CB -0.049 32.494 32.600 -0.095 0.000 1.797 302 M HN 0.951 nan 8.290 nan 0.000 0.619 303 G N 3.166 111.897 108.800 -0.115 0.000 2.550 303 G HA2 -0.260 3.700 3.960 -0.001 0.000 0.277 303 G HA3 -0.260 3.700 3.960 -0.001 0.000 0.277 303 G C -2.297 172.495 174.900 -0.180 0.000 1.190 303 G CA 0.206 45.240 45.100 -0.108 0.000 0.971 303 G HN 0.452 nan 8.290 nan 0.000 0.559 304 P HA 0.347 nan 4.420 nan 0.000 0.220 304 P C -0.275 176.997 177.300 -0.047 0.000 1.778 304 P CA 0.889 63.950 63.100 -0.066 0.000 0.912 304 P CB 0.251 31.985 31.700 0.056 0.000 1.861 305 T N -0.722 113.683 114.554 -0.249 0.000 2.933 305 T HA 0.540 4.889 4.350 -0.001 0.000 0.305 305 T C -0.578 173.941 174.700 -0.301 0.000 1.092 305 T CA -0.327 61.713 62.100 -0.100 0.000 1.008 305 T CB 0.818 69.642 68.868 -0.074 0.000 1.102 305 T HN -0.161 nan 8.240 nan 0.000 0.469 306 F N 1.716 121.623 119.950 -0.071 0.000 2.746 306 F HA 0.336 4.863 4.527 -0.001 0.000 0.320 306 F C 2.201 177.932 175.800 -0.116 0.000 1.097 306 F CA -0.146 57.792 58.000 -0.104 0.000 1.195 306 F CB 0.387 39.280 39.000 -0.178 0.000 1.056 306 F HN 0.720 nan 8.300 nan 0.000 0.562 307 G N 0.487 109.322 108.800 0.059 0.000 2.440 307 G HA2 -0.244 3.716 3.960 -0.001 0.000 0.218 307 G HA3 -0.244 3.716 3.960 -0.001 0.000 0.218 307 G C 1.907 176.813 174.900 0.011 0.000 1.154 307 G CA 1.032 46.148 45.100 0.026 0.000 0.767 307 G HN 0.369 nan 8.290 nan 0.000 0.552 308 A N 0.318 123.137 122.820 -0.000 0.000 1.969 308 A HA 0.059 4.378 4.320 -0.001 0.000 0.218 308 A C 2.434 180.022 177.584 0.008 0.000 1.169 308 A CA 1.801 53.838 52.037 -0.000 0.000 0.635 308 A CB -0.288 18.708 19.000 -0.007 0.000 0.810 308 A HN 0.304 nan 8.150 nan 0.000 0.445 309 M N -0.287 119.321 119.600 0.013 0.000 2.086 309 M HA -0.103 4.377 4.480 -0.001 0.000 0.261 309 M C 2.539 178.872 176.300 0.055 0.000 1.067 309 M CA 1.689 57.019 55.300 0.049 0.000 1.116 309 M CB -1.658 30.997 32.600 0.090 0.000 1.348 309 M HN 0.464 nan 8.290 nan 0.000 0.407 310 A N 0.400 123.243 122.820 0.040 0.000 1.877 310 A HA -0.106 4.214 4.320 -0.001 0.000 0.216 310 A C 2.303 179.774 177.584 -0.189 0.000 1.186 310 A CA 1.353 53.377 52.037 -0.022 0.000 0.620 310 A CB -0.930 18.098 19.000 0.047 0.000 0.822 310 A HN 0.480 nan 8.150 nan 0.000 0.443 311 L N 0.438 121.591 121.223 -0.118 0.000 2.217 311 L HA -0.122 4.218 4.340 -0.001 0.000 0.211 311 L C 2.954 179.809 176.870 -0.025 0.000 1.107 311 L CA 1.333 56.107 54.840 -0.110 0.000 0.783 311 L CB -0.499 41.528 42.059 -0.053 0.000 0.919 311 L HN 0.632 nan 8.230 nan 0.000 0.442 312 S N 0.114 115.824 115.700 0.018 0.000 2.383 312 S HA -0.117 4.353 4.470 -0.001 0.000 0.227 312 S C 2.089 176.728 174.600 0.066 0.000 1.026 312 S CA 1.017 59.263 58.200 0.076 0.000 0.981 312 S CB -0.854 62.392 63.200 0.078 0.000 0.818 312 S HN 0.407 nan 8.310 nan 0.000 0.472 313 G N 1.395 110.209 108.800 0.023 0.000 2.418 313 G HA2 -0.115 3.844 3.960 -0.001 0.000 0.217 313 G HA3 -0.115 3.844 3.960 -0.001 0.000 0.217 313 G C 1.449 176.346 174.900 -0.004 0.000 1.158 313 G CA 1.003 46.113 45.100 0.017 0.000 0.771 313 G HN 0.481 nan 8.290 nan 0.000 0.545 314 V N 0.604 120.474 119.914 -0.074 0.000 2.295 314 V HA -0.226 3.893 4.120 -0.001 0.000 0.246 314 V C 2.488 178.625 176.094 0.072 0.000 1.049 314 V CA 2.321 64.587 62.300 -0.057 0.000 1.024 314 V CB -0.657 31.071 31.823 -0.159 0.000 0.648 314 V HN 0.545 nan 8.190 nan 0.000 0.447 315 H N 1.018 120.077 119.070 -0.018 0.000 2.319 315 H HA -0.125 4.430 4.556 -0.001 0.000 0.299 315 H C 2.187 177.546 175.328 0.051 0.000 1.092 315 H CA 1.995 58.055 56.048 0.019 0.000 1.302 315 H CB -0.543 29.232 29.762 0.021 0.000 1.373 315 H HN 0.333 nan 8.280 nan 0.000 0.497 316 A N 0.929 123.752 122.820 0.005 0.000 1.908 316 A HA -0.090 4.229 4.320 -0.001 0.000 0.218 316 A C 2.718 180.292 177.584 -0.017 0.000 1.181 316 A CA 2.150 54.173 52.037 -0.024 0.000 0.627 316 A CB -1.329 17.687 19.000 0.027 0.000 0.818 316 A HN 0.617 nan 8.150 nan 0.000 0.445 317 A N -0.455 122.374 122.820 0.014 0.000 1.902 317 A HA -0.200 4.119 4.320 -0.001 0.000 0.217 317 A C 2.049 179.654 177.584 0.035 0.000 1.181 317 A CA 1.813 53.856 52.037 0.011 0.000 0.623 317 A CB -0.544 18.477 19.000 0.035 0.000 0.818 317 A HN 0.689 nan 8.150 nan 0.000 0.443 318 E N -0.247 119.999 120.200 0.078 0.000 2.058 318 E HA -0.267 4.083 4.350 -0.001 0.000 0.194 318 E C 2.177 178.836 176.600 0.099 0.000 0.997 318 E CA 1.518 57.978 56.400 0.101 0.000 0.801 318 E CB -0.199 29.587 29.700 0.145 0.000 0.746 318 E HN 0.768 nan 8.360 nan 0.000 0.450 319 Q N 0.010 119.871 119.800 0.102 0.000 2.084 319 Q HA -0.159 4.181 4.340 -0.001 0.000 0.202 319 Q C 2.399 178.437 176.000 0.064 0.000 0.978 319 Q CA 1.415 57.292 55.803 0.124 0.000 0.844 319 Q CB -0.094 28.757 28.738 0.188 0.000 0.898 319 Q HN 0.414 nan 8.270 nan 0.000 0.426 320 I N 0.582 121.085 120.570 -0.113 0.000 2.252 320 I HA -0.285 3.885 4.170 -0.001 0.000 0.245 320 I C 2.190 178.390 176.117 0.139 0.000 1.102 320 I CA 0.992 62.178 61.300 -0.190 0.000 1.385 320 I CB -0.181 37.633 38.000 -0.311 0.000 1.064 320 I HN 0.169 nan 8.210 nan 0.000 0.414 321 L N 0.386 121.688 121.223 0.131 0.000 2.083 321 L HA -0.237 4.103 4.340 -0.001 0.000 0.209 321 L C 2.512 179.477 176.870 0.158 0.000 1.083 321 L CA 1.530 56.472 54.840 0.170 0.000 0.752 321 L CB -0.512 41.602 42.059 0.092 0.000 0.899 321 L HN 0.180 nan 8.230 nan 0.000 0.433 322 K N -1.066 119.405 120.400 0.119 0.000 2.097 322 K HA -0.239 4.080 4.320 -0.001 0.000 0.206 322 K C 2.073 178.721 176.600 0.080 0.000 1.049 322 K CA 1.454 57.797 56.287 0.095 0.000 0.933 322 K CB -0.301 32.254 32.500 0.091 0.000 0.717 322 K HN 0.294 nan 8.250 nan 0.000 0.442 323 H N -0.100 118.960 119.070 -0.016 0.000 2.353 323 H HA -0.131 4.424 4.556 -0.001 0.000 0.298 323 H C 1.346 176.556 175.328 -0.197 0.000 1.103 323 H CA 1.885 57.850 56.048 -0.138 0.000 1.293 323 H CB -0.117 29.498 29.762 -0.246 0.000 1.372 323 H HN 0.148 nan 8.280 nan 0.000 0.501 324 F N -0.607 119.305 119.950 -0.065 0.000 2.743 324 F HA 0.230 4.757 4.527 -0.001 0.000 0.297 324 F C 2.470 178.219 175.800 -0.085 0.000 1.131 324 F CA 0.334 58.269 58.000 -0.110 0.000 1.426 324 F CB 0.067 39.063 39.000 -0.006 0.000 1.116 324 F HN 0.332 nan 8.300 nan 0.000 0.583 325 A N 0.736 123.608 122.820 0.087 0.000 1.897 325 A HA 0.283 4.603 4.320 -0.001 0.000 0.215 325 A C 1.682 179.271 177.584 0.008 0.000 1.181 325 A CA 0.770 52.837 52.037 0.050 0.000 0.620 325 A CB -1.054 17.972 19.000 0.043 0.000 0.821 325 A HN 0.349 nan 8.150 nan 0.000 0.443 326 A N 0.000 122.800 122.820 -0.033 0.000 2.254 326 A HA 0.000 4.320 4.320 -0.001 0.000 0.244 326 A CA 0.000 52.011 52.037 -0.044 0.000 0.836 326 A CB 0.000 18.962 19.000 -0.064 0.000 0.831 326 A HN 0.000 nan 8.150 nan 0.000 0.486