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 3i8r_1_A DATA FIRST_RESID 7 DATA SEQUENCE GLAVELKQST AQAHEKAEHS TFMSDLLKGR LGVAEFTRLQ EQAWLFYTAL DATA SEQUENCE EQAVDAVRAS GFAESLLDPA LNRAEVLARD LDKLNGSSEW RSRITASPAV DATA SEQUENCE IDYVNRLEEI RDNVDGPALV AHHYVRYLGD LSGGQVIARM MQRHYGVDPE DATA SEQUENCE ALGFYHFEGI AKLKVYKDEY REKLNNLELS DEQREHLLKE ATDAFVFNHQ DATA SEQUENCE VFADLGK 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 7 G HA2 0.000 nan 3.960 nan 0.000 0.244 7 G HA3 0.000 3.979 3.960 0.032 0.000 0.244 7 G C 0.000 174.887 174.900 -0.022 0.000 0.946 7 G CA 0.000 45.091 45.100 -0.014 0.000 0.502 8 L N 1.912 123.116 121.223 -0.031 0.000 2.042 8 L HA 0.068 4.427 4.340 0.032 0.000 0.210 8 L C 2.945 179.771 176.870 -0.073 0.000 1.076 8 L CA 3.540 58.350 54.840 -0.050 0.000 0.749 8 L CB -0.552 41.476 42.059 -0.052 0.000 0.893 8 L HN 0.896 nan 8.230 nan 0.000 0.432 9 A N -1.309 121.484 122.820 -0.046 0.000 1.908 9 A HA -0.172 4.168 4.320 0.032 0.000 0.218 9 A C 2.274 179.851 177.584 -0.012 0.000 1.181 9 A CA 2.093 54.116 52.037 -0.024 0.000 0.627 9 A CB -1.122 17.909 19.000 0.051 0.000 0.818 9 A HN 0.306 nan 8.150 nan 0.000 0.445 10 V N -0.193 119.720 119.914 -0.002 0.000 2.427 10 V HA -0.244 3.895 4.120 0.032 0.000 0.248 10 V C 2.490 178.577 176.094 -0.012 0.000 1.051 10 V CA 2.299 64.602 62.300 0.005 0.000 1.048 10 V CB -0.618 31.208 31.823 0.005 0.000 0.666 10 V HN 0.768 nan 8.190 nan 0.000 0.456 11 E N -0.191 119.990 120.200 -0.032 0.000 2.107 11 E HA -0.147 4.222 4.350 0.032 0.000 0.191 11 E C 2.259 178.826 176.600 -0.054 0.000 0.982 11 E CA 0.731 57.110 56.400 -0.035 0.000 0.809 11 E CB -0.057 29.622 29.700 -0.035 0.000 0.756 11 E HN 0.541 nan 8.360 nan 0.000 0.459 12 L N 0.905 122.058 121.223 -0.116 0.000 2.012 12 L HA -0.246 4.113 4.340 0.032 0.000 0.210 12 L C 2.751 179.612 176.870 -0.016 0.000 1.073 12 L CA 1.658 56.381 54.840 -0.194 0.000 0.748 12 L CB -0.354 41.323 42.059 -0.638 0.000 0.891 12 L HN 0.113 nan 8.230 nan 0.000 0.431 13 K N -0.387 120.042 120.400 0.049 0.000 2.025 13 K HA -0.205 4.134 4.320 0.032 0.000 0.207 13 K C 2.149 178.775 176.600 0.043 0.000 1.049 13 K CA 1.393 57.760 56.287 0.132 0.000 0.933 13 K CB -0.016 32.555 32.500 0.120 0.000 0.714 13 K HN 0.329 nan 8.250 nan 0.000 0.438 14 Q N -0.243 119.565 119.800 0.013 0.000 2.096 14 Q HA -0.145 4.214 4.340 0.032 0.000 0.204 14 Q C 2.122 178.108 176.000 -0.023 0.000 0.982 14 Q CA 1.713 57.512 55.803 -0.007 0.000 0.850 14 Q CB -0.112 28.621 28.738 -0.008 0.000 0.901 14 Q HN 0.225 nan 8.270 nan 0.000 0.422 15 S N -0.207 115.479 115.700 -0.023 0.000 2.522 15 S HA -0.057 4.432 4.470 0.032 0.000 0.227 15 S C 1.594 176.154 174.600 -0.067 0.000 0.986 15 S CA 1.257 59.436 58.200 -0.034 0.000 0.929 15 S CB 0.017 63.203 63.200 -0.025 0.000 0.769 15 S HN 0.566 nan 8.310 nan 0.000 0.529 16 T N -2.440 112.061 114.554 -0.087 0.000 3.040 16 T HA 0.532 4.901 4.350 0.032 0.000 0.266 16 T C 1.607 176.101 174.700 -0.343 0.000 1.005 16 T CA 0.386 62.321 62.100 -0.275 0.000 0.906 16 T CB 0.250 68.941 68.868 -0.296 0.000 1.082 16 T HN 0.231 nan 8.240 nan 0.000 0.531 17 A N 1.904 124.633 122.820 -0.151 0.000 1.978 17 A HA -0.144 4.196 4.320 0.032 0.000 0.220 17 A C 2.395 179.934 177.584 -0.074 0.000 1.170 17 A CA 1.751 53.729 52.037 -0.098 0.000 0.636 17 A CB -0.715 18.257 19.000 -0.047 0.000 0.810 17 A HN 0.624 nan 8.150 nan 0.000 0.448 18 Q N -0.531 119.217 119.800 -0.087 0.000 2.049 18 Q HA -0.059 4.300 4.340 0.032 0.000 0.198 18 Q C 2.184 178.151 176.000 -0.056 0.000 0.971 18 Q CA 1.420 57.198 55.803 -0.042 0.000 0.833 18 Q CB -0.367 28.352 28.738 -0.032 0.000 0.896 18 Q HN 0.551 nan 8.270 nan 0.000 0.434 19 A N 1.051 123.771 122.820 -0.166 0.000 1.940 19 A HA -0.257 4.082 4.320 0.032 0.000 0.219 19 A C 2.076 179.565 177.584 -0.159 0.000 1.176 19 A CA 1.715 53.643 52.037 -0.181 0.000 0.631 19 A CB -1.134 17.625 19.000 -0.402 0.000 0.814 19 A HN 0.657 nan 8.150 nan 0.000 0.446 20 H N -0.313 118.513 119.070 -0.406 0.000 2.353 20 H HA -0.090 4.487 4.556 0.035 0.000 0.300 20 H C 1.922 177.260 175.328 0.017 0.000 1.090 20 H CA 1.756 57.745 56.048 -0.098 0.000 1.327 20 H CB -0.029 29.682 29.762 -0.084 0.000 1.383 20 H HN 0.460 nan 8.280 nan 0.000 0.508 21 E N 0.996 121.281 120.200 0.141 0.000 2.085 21 E HA -0.158 4.212 4.350 0.032 0.000 0.194 21 E C 2.283 178.940 176.600 0.095 0.000 0.994 21 E CA 0.911 57.378 56.400 0.111 0.000 0.801 21 E CB -0.061 29.723 29.700 0.139 0.000 0.743 21 E HN 0.490 nan 8.360 nan 0.000 0.453 22 K N 0.264 120.740 120.400 0.126 0.000 2.148 22 K HA -0.059 4.280 4.320 0.032 0.000 0.204 22 K C 2.072 178.726 176.600 0.090 0.000 1.050 22 K CA 1.042 57.452 56.287 0.205 0.000 0.942 22 K CB -0.066 32.599 32.500 0.275 0.000 0.724 22 K HN 0.041 nan 8.250 nan 0.000 0.446 23 A N 1.488 124.295 122.820 -0.022 0.000 1.930 23 A HA -0.178 4.161 4.320 0.032 0.000 0.217 23 A C 1.788 179.302 177.584 -0.116 0.000 1.175 23 A CA 1.282 53.226 52.037 -0.156 0.000 0.627 23 A CB -0.311 18.699 19.000 0.017 0.000 0.815 23 A HN 0.267 nan 8.150 nan 0.000 0.443 24 E N -0.802 119.275 120.200 -0.204 0.000 2.171 24 E HA -0.206 4.163 4.350 0.032 0.000 0.197 24 E C 0.932 177.331 176.600 -0.334 0.000 0.997 24 E CA 1.220 57.424 56.400 -0.327 0.000 0.810 24 E CB -0.196 29.228 29.700 -0.459 0.000 0.738 24 E HN 0.707 nan 8.360 nan 0.000 0.467 25 H N -0.544 118.523 119.070 -0.006 0.000 2.594 25 H HA 0.139 4.713 4.556 0.030 0.000 0.279 25 H C 0.545 175.890 175.328 0.028 0.000 1.042 25 H CA -0.007 56.050 56.048 0.015 0.000 1.177 25 H CB 0.230 30.018 29.762 0.042 0.000 1.524 25 H HN -0.027 nan 8.280 nan 0.000 0.537 26 S N 0.774 116.508 115.700 0.057 0.000 2.552 26 S HA -0.050 4.439 4.470 0.032 0.000 0.289 26 S C 1.374 176.031 174.600 0.095 0.000 1.304 26 S CA 0.096 58.354 58.200 0.097 0.000 1.063 26 S CB 1.019 64.247 63.200 0.047 0.000 0.848 26 S HN 0.253 nan 8.310 nan 0.000 0.499 27 T N 4.787 119.428 114.554 0.146 0.000 2.720 27 T HA -0.101 4.268 4.350 0.032 0.000 0.268 27 T C 1.189 175.930 174.700 0.068 0.000 1.037 27 T CA 1.856 64.016 62.100 0.101 0.000 1.144 27 T CB -0.586 68.353 68.868 0.118 0.000 0.864 27 T HN 0.725 nan 8.240 nan 0.000 0.444 28 F N 1.374 121.318 119.950 -0.010 0.000 2.075 28 F HA -0.097 4.447 4.527 0.028 0.000 0.297 28 F C 2.310 178.008 175.800 -0.168 0.000 1.113 28 F CA 1.457 59.425 58.000 -0.055 0.000 1.218 28 F CB -0.367 38.628 39.000 -0.009 0.000 0.984 28 F HN 0.013 nan 8.300 nan 0.000 0.472 29 M N -0.207 119.229 119.600 -0.274 0.000 2.200 29 M HA -0.091 4.408 4.480 0.032 0.000 0.265 29 M C 2.510 178.617 176.300 -0.323 0.000 1.066 29 M CA 1.755 56.748 55.300 -0.511 0.000 1.127 29 M CB -0.752 31.292 32.600 -0.927 0.000 1.379 29 M HN 0.259 nan 8.290 nan 0.000 0.420 30 S N -0.014 115.567 115.700 -0.199 0.000 2.348 30 S HA -0.184 4.305 4.470 0.032 0.000 0.221 30 S C 1.669 176.185 174.600 -0.139 0.000 1.033 30 S CA 1.947 60.077 58.200 -0.116 0.000 1.010 30 S CB -0.539 62.649 63.200 -0.020 0.000 0.891 30 S HN 0.535 nan 8.310 nan 0.000 0.442 31 D N 1.000 121.302 120.400 -0.163 0.000 2.133 31 D HA -0.097 4.563 4.640 0.032 0.000 0.195 31 D C 1.906 178.081 176.300 -0.209 0.000 0.997 31 D CA 1.054 54.950 54.000 -0.172 0.000 0.840 31 D CB -0.625 40.077 40.800 -0.163 0.000 0.947 31 D HN 0.357 nan 8.370 nan 0.000 0.452 32 L N 0.443 121.466 121.223 -0.335 0.000 1.989 32 L HA -0.125 4.234 4.340 0.032 0.000 0.211 32 L C 2.136 178.971 176.870 -0.058 0.000 1.071 32 L CA 1.524 56.225 54.840 -0.230 0.000 0.749 32 L CB -0.430 41.369 42.059 -0.434 0.000 0.890 32 L HN 0.045 nan 8.230 nan 0.000 0.431 33 L N -1.124 120.030 121.223 -0.115 0.000 2.395 33 L HA -0.118 4.241 4.340 0.032 0.000 0.218 33 L C 2.065 178.905 176.870 -0.050 0.000 1.130 33 L CA 0.751 55.560 54.840 -0.051 0.000 0.826 33 L CB -0.416 41.607 42.059 -0.060 0.000 0.941 33 L HN 0.226 nan 8.230 nan 0.000 0.451 34 K N 0.021 120.322 120.400 -0.165 0.000 2.444 34 K HA 0.140 4.479 4.320 0.032 0.000 0.193 34 K C 1.201 177.384 176.600 -0.694 0.000 1.024 34 K CA 0.539 56.673 56.287 -0.254 0.000 1.077 34 K CB 0.353 32.763 32.500 -0.149 0.000 0.833 34 K HN 0.340 nan 8.250 nan 0.000 0.517 35 G N 1.676 109.974 108.800 -0.838 0.000 2.157 35 G HA2 -0.305 3.674 3.960 0.032 0.000 0.248 35 G HA3 -0.305 3.674 3.960 0.032 0.000 0.248 35 G C 0.688 175.471 174.900 -0.195 0.000 0.979 35 G CA 0.145 44.700 45.100 -0.907 0.000 0.650 35 G HN 0.316 nan 8.290 nan 0.000 0.529 36 R N -0.568 119.861 120.500 -0.118 0.000 2.276 36 R HA 0.347 4.706 4.340 0.032 0.000 0.203 36 R C 1.826 178.119 176.300 -0.012 0.000 1.017 36 R CA 0.714 56.782 56.100 -0.054 0.000 1.010 36 R CB 0.003 30.256 30.300 -0.079 0.000 0.900 36 R HN 0.492 nan 8.270 nan 0.000 0.469 37 L N -1.608 119.623 121.223 0.014 0.000 2.665 37 L HA 0.571 4.930 4.340 0.032 0.000 0.201 37 L C 0.863 177.563 176.870 -0.284 0.000 1.805 37 L CA -0.515 54.252 54.840 -0.122 0.000 3.015 37 L CB 0.155 42.085 42.059 -0.215 0.000 2.866 37 L HN 0.136 nan 8.230 nan 0.000 0.765 38 G N -1.463 106.900 108.800 -0.730 0.000 2.430 38 G HA2 0.258 4.237 3.960 0.032 0.000 0.300 38 G HA3 0.258 4.237 3.960 0.032 0.000 0.300 38 G C -0.408 173.973 174.900 -0.864 0.000 1.330 38 G CA 0.044 44.502 45.100 -1.071 0.000 0.813 38 G HN 0.126 nan 8.290 nan 0.000 0.487 39 V N 0.762 120.365 119.914 -0.518 0.000 2.490 39 V HA 0.048 4.187 4.120 0.032 0.000 0.250 39 V C 2.920 178.980 176.094 -0.056 0.000 1.061 39 V CA 3.466 65.667 62.300 -0.164 0.000 1.064 39 V CB -0.656 31.151 31.823 -0.026 0.000 0.670 39 V HN 1.268 nan 8.190 nan 0.000 0.461 40 A N -0.398 122.364 122.820 -0.097 0.000 1.902 40 A HA -0.237 4.102 4.320 0.032 0.000 0.217 40 A C 1.984 179.558 177.584 -0.018 0.000 1.181 40 A CA 2.048 54.055 52.037 -0.049 0.000 0.623 40 A CB -0.533 18.441 19.000 -0.044 0.000 0.818 40 A HN 0.621 nan 8.150 nan 0.000 0.443 41 E N -1.191 119.000 120.200 -0.015 0.000 2.107 41 E HA -0.069 4.300 4.350 0.032 0.000 0.191 41 E C 1.589 178.309 176.600 0.199 0.000 0.982 41 E CA 1.004 57.476 56.400 0.120 0.000 0.809 41 E CB -0.353 29.403 29.700 0.093 0.000 0.756 41 E HN 0.660 nan 8.360 nan 0.000 0.459 42 F N 1.223 121.149 119.950 -0.040 0.000 2.171 42 F HA -0.199 4.346 4.527 0.031 0.000 0.300 42 F C 1.907 177.700 175.800 -0.012 0.000 1.090 42 F CA 1.536 59.540 58.000 0.007 0.000 1.293 42 F CB -0.503 38.481 39.000 -0.028 0.000 1.013 42 F HN -0.077 nan 8.300 nan 0.000 0.486 43 T N 1.149 115.582 114.554 -0.202 0.000 2.821 43 T HA -0.115 4.254 4.350 0.032 0.000 0.267 43 T C 2.052 176.585 174.700 -0.279 0.000 1.046 43 T CA 1.038 62.938 62.100 -0.333 0.000 1.139 43 T CB -0.160 68.597 68.868 -0.185 0.000 0.871 43 T HN 0.142 nan 8.240 nan 0.000 0.454 44 R N 0.946 121.369 120.500 -0.128 0.000 2.091 44 R HA 0.024 4.383 4.340 0.032 0.000 0.238 44 R C 2.403 178.638 176.300 -0.108 0.000 1.136 44 R CA 0.858 56.907 56.100 -0.085 0.000 0.959 44 R CB -1.334 28.959 30.300 -0.012 0.000 0.856 44 R HN 0.346 nan 8.270 nan 0.000 0.437 45 L N 1.732 122.914 121.223 -0.068 0.000 2.012 45 L HA -0.174 4.185 4.340 0.032 0.000 0.210 45 L C 2.158 178.902 176.870 -0.209 0.000 1.073 45 L CA 1.831 56.645 54.840 -0.043 0.000 0.748 45 L CB -0.477 41.685 42.059 0.172 0.000 0.891 45 L HN 0.053 nan 8.230 nan 0.000 0.431 46 Q N -0.071 119.463 119.800 -0.445 0.000 2.170 46 Q HA -0.212 4.147 4.340 0.032 0.000 0.203 46 Q C 2.169 177.925 176.000 -0.407 0.000 0.976 46 Q CA 1.812 57.280 55.803 -0.559 0.000 0.858 46 Q CB -0.259 28.006 28.738 -0.788 0.000 0.907 46 Q HN 0.697 nan 8.270 nan 0.000 0.433 47 E N 0.134 120.132 120.200 -0.337 0.000 2.072 47 E HA -0.160 4.209 4.350 0.032 0.000 0.191 47 E C 2.105 178.683 176.600 -0.036 0.000 0.985 47 E CA 0.650 56.928 56.400 -0.204 0.000 0.801 47 E CB 0.155 29.769 29.700 -0.144 0.000 0.750 47 E HN 0.253 nan 8.360 nan 0.000 0.452 48 Q N 0.122 119.880 119.800 -0.069 0.000 2.084 48 Q HA -0.110 4.249 4.340 0.032 0.000 0.202 48 Q C 2.216 178.071 176.000 -0.241 0.000 0.978 48 Q CA 1.412 57.203 55.803 -0.020 0.000 0.844 48 Q CB -0.447 28.328 28.738 0.062 0.000 0.898 48 Q HN 0.256 nan 8.270 nan 0.000 0.426 49 A N -0.156 122.376 122.820 -0.480 0.000 1.972 49 A HA -0.186 4.153 4.320 0.032 0.000 0.219 49 A C 1.865 179.071 177.584 -0.631 0.000 1.169 49 A CA 1.309 52.679 52.037 -1.111 0.000 0.635 49 A CB -1.011 17.609 19.000 -0.632 0.000 0.810 49 A HN 0.548 nan 8.150 nan 0.000 0.446 50 W N 0.675 121.713 121.300 -0.437 0.000 2.363 50 W HA -0.131 4.546 4.660 0.028 0.000 0.296 50 W C 1.680 178.111 176.519 -0.146 0.000 1.212 50 W CA 1.742 58.947 57.345 -0.234 0.000 1.260 50 W CB -0.309 29.041 29.460 -0.182 0.000 1.131 50 W HN 0.267 nan 8.180 nan 0.000 0.530 51 L N 0.053 121.212 121.223 -0.108 0.000 1.994 51 L HA -0.227 4.132 4.340 0.032 0.000 0.208 51 L C 2.627 179.324 176.870 -0.289 0.000 1.071 51 L CA 2.093 56.803 54.840 -0.217 0.000 0.745 51 L CB -1.436 40.622 42.059 -0.000 0.000 0.892 51 L HN 0.146 nan 8.230 nan 0.000 0.431 52 F N -2.447 117.337 119.950 -0.276 0.000 2.293 52 F HA -0.080 4.463 4.527 0.027 0.000 0.297 52 F C 2.199 177.691 175.800 -0.514 0.000 1.089 52 F CA 0.408 58.097 58.000 -0.517 0.000 1.377 52 F CB -1.322 37.170 39.000 -0.846 0.000 1.051 52 F HN -0.114 nan 8.300 nan 0.000 0.511 53 Y N 1.617 121.704 120.300 -0.355 0.000 2.242 53 Y HA -0.155 4.413 4.550 0.030 0.000 0.291 53 Y C 2.675 178.429 175.900 -0.244 0.000 1.137 53 Y CA 2.012 59.987 58.100 -0.208 0.000 1.181 53 Y CB -0.978 37.377 38.460 -0.174 0.000 0.989 53 Y HN 0.108 nan 8.280 nan 0.000 0.527 54 T N -0.194 114.173 114.554 -0.311 0.000 2.635 54 T HA -0.301 4.068 4.350 0.032 0.000 0.267 54 T C 2.187 176.751 174.700 -0.226 0.000 1.040 54 T CA 1.587 63.464 62.100 -0.373 0.000 1.156 54 T CB -0.651 67.788 68.868 -0.715 0.000 0.863 54 T HN 0.465 nan 8.240 nan 0.000 0.430 55 A N 1.055 123.727 122.820 -0.247 0.000 1.898 55 A HA 0.028 4.367 4.320 0.032 0.000 0.216 55 A C 2.239 179.725 177.584 -0.162 0.000 1.181 55 A CA 1.246 53.162 52.037 -0.202 0.000 0.620 55 A CB -0.791 18.062 19.000 -0.246 0.000 0.819 55 A HN 0.417 nan 8.150 nan 0.000 0.442 56 L N 0.238 121.350 121.223 -0.186 0.000 2.079 56 L HA -0.155 4.205 4.340 0.032 0.000 0.210 56 L C 1.924 178.819 176.870 0.041 0.000 1.081 56 L CA 2.429 57.202 54.840 -0.112 0.000 0.752 56 L CB -0.567 41.385 42.059 -0.179 0.000 0.896 56 L HN 0.521 nan 8.230 nan 0.000 0.433 57 E N -1.343 118.897 120.200 0.068 0.000 2.371 57 E HA -0.147 4.223 4.350 0.032 0.000 0.194 57 E C 2.050 178.693 176.600 0.071 0.000 1.012 57 E CA 0.538 57.019 56.400 0.135 0.000 0.860 57 E CB 0.010 29.807 29.700 0.161 0.000 0.811 57 E HN 0.668 nan 8.360 nan 0.000 0.502 58 Q N 0.341 120.148 119.800 0.012 0.000 2.083 58 Q HA -0.076 4.283 4.340 0.032 0.000 0.198 58 Q C 2.256 178.266 176.000 0.017 0.000 0.969 58 Q CA 1.227 57.031 55.803 0.002 0.000 0.838 58 Q CB -0.080 28.637 28.738 -0.035 0.000 0.900 58 Q HN 0.213 nan 8.270 nan 0.000 0.436 59 A N 0.573 123.399 122.820 0.011 0.000 1.898 59 A HA -0.126 4.213 4.320 0.032 0.000 0.216 59 A C 2.367 180.000 177.584 0.082 0.000 1.181 59 A CA 1.200 53.254 52.037 0.027 0.000 0.620 59 A CB -0.750 18.246 19.000 -0.006 0.000 0.819 59 A HN 0.192 nan 8.150 nan 0.000 0.442 60 V N 0.882 120.878 119.914 0.137 0.000 2.282 60 V HA -0.311 3.829 4.120 0.032 0.000 0.249 60 V C 2.221 178.388 176.094 0.121 0.000 1.057 60 V CA 2.460 64.868 62.300 0.181 0.000 1.032 60 V CB -0.905 31.087 31.823 0.283 0.000 0.645 60 V HN 0.503 nan 8.190 nan 0.000 0.447 61 D N 0.171 120.628 120.400 0.095 0.000 2.123 61 D HA -0.134 4.525 4.640 0.032 0.000 0.196 61 D C 2.210 178.544 176.300 0.058 0.000 0.992 61 D CA 1.692 55.734 54.000 0.070 0.000 0.833 61 D CB -0.372 40.460 40.800 0.053 0.000 0.954 61 D HN 0.462 nan 8.370 nan 0.000 0.455 62 A N 0.445 123.296 122.820 0.051 0.000 1.877 62 A HA -0.126 4.213 4.320 0.032 0.000 0.216 62 A C 2.533 180.149 177.584 0.053 0.000 1.186 62 A CA 1.237 53.299 52.037 0.041 0.000 0.620 62 A CB -0.733 18.283 19.000 0.026 0.000 0.822 62 A HN 0.150 nan 8.150 nan 0.000 0.443 63 V N 0.108 120.065 119.914 0.072 0.000 2.427 63 V HA -0.220 3.920 4.120 0.032 0.000 0.248 63 V C 2.644 178.809 176.094 0.118 0.000 1.051 63 V CA 2.111 64.470 62.300 0.099 0.000 1.048 63 V CB -0.806 31.093 31.823 0.126 0.000 0.666 63 V HN 0.638 nan 8.190 nan 0.000 0.456 64 R N 0.424 120.980 120.500 0.094 0.000 2.083 64 R HA -0.187 4.172 4.340 0.032 0.000 0.237 64 R C 2.252 178.589 176.300 0.061 0.000 1.137 64 R CA 1.828 57.970 56.100 0.071 0.000 0.951 64 R CB -0.426 29.908 30.300 0.057 0.000 0.851 64 R HN 0.483 nan 8.270 nan 0.000 0.434 65 A N 0.479 123.333 122.820 0.056 0.000 2.015 65 A HA -0.137 4.202 4.320 0.032 0.000 0.219 65 A C 2.079 179.692 177.584 0.048 0.000 1.163 65 A CA 1.709 53.773 52.037 0.044 0.000 0.646 65 A CB -0.479 18.544 19.000 0.037 0.000 0.806 65 A HN 0.612 nan 8.150 nan 0.000 0.448 66 S N -1.836 113.901 115.700 0.063 0.000 2.515 66 S HA 0.304 4.793 4.470 0.032 0.000 0.231 66 S C 1.465 176.118 174.600 0.087 0.000 0.987 66 S CA 1.251 59.492 58.200 0.067 0.000 0.936 66 S CB -0.351 62.890 63.200 0.069 0.000 0.766 66 S HN 1.913 nan 8.310 nan 0.000 0.528 67 G N 0.076 108.931 108.800 0.092 0.000 2.163 67 G HA2 -0.211 3.768 3.960 0.032 0.000 0.213 67 G HA3 -0.211 3.768 3.960 0.032 0.000 0.213 67 G C -0.255 174.708 174.900 0.105 0.000 0.991 67 G CA -0.064 45.081 45.100 0.076 0.000 0.653 67 G HN 0.577 nan 8.290 nan 0.000 0.518 68 F N 1.453 121.397 119.950 -0.009 0.000 2.415 68 F HA 0.586 5.132 4.527 0.032 0.000 0.348 68 F C 1.008 176.789 175.800 -0.033 0.000 1.119 68 F CA 0.165 58.156 58.000 -0.014 0.000 1.069 68 F CB 1.450 40.449 39.000 -0.002 0.000 1.124 68 F HN 1.337 nan 8.300 nan 0.000 0.472 69 A N 3.730 126.178 122.820 -0.620 0.000 2.832 69 A HA -0.305 4.034 4.320 0.032 0.000 0.280 69 A C 1.538 178.991 177.584 -0.218 0.000 1.464 69 A CA 1.468 53.239 52.037 -0.443 0.000 0.804 69 A CB -2.493 16.280 19.000 -0.378 0.000 1.020 69 A HN 0.912 nan 8.150 nan 0.000 0.563 70 E N 0.279 120.389 120.200 -0.150 0.000 2.070 70 E HA -0.235 4.134 4.350 0.032 0.000 0.197 70 E C 2.300 178.847 176.600 -0.089 0.000 1.004 70 E CA 1.761 58.112 56.400 -0.081 0.000 0.805 70 E CB -0.257 29.412 29.700 -0.052 0.000 0.744 70 E HN 1.229 nan 8.360 nan 0.000 0.451 71 S N 0.845 116.476 115.700 -0.115 0.000 2.423 71 S HA -0.111 4.378 4.470 0.032 0.000 0.231 71 S C 2.026 176.552 174.600 -0.122 0.000 1.014 71 S CA 0.549 58.689 58.200 -0.101 0.000 0.965 71 S CB -0.215 62.919 63.200 -0.110 0.000 0.785 71 S HN 0.143 nan 8.310 nan 0.000 0.495 72 L N 1.204 122.312 121.223 -0.192 0.000 2.056 72 L HA 0.250 4.609 4.340 0.032 0.000 0.207 72 L C 1.053 177.834 176.870 -0.149 0.000 1.078 72 L CA 1.447 56.135 54.840 -0.254 0.000 0.749 72 L CB -0.448 41.374 42.059 -0.395 0.000 0.901 72 L HN 0.356 nan 8.230 nan 0.000 0.433 73 L N 1.228 122.354 121.223 -0.162 0.000 2.533 73 L HA 0.112 4.471 4.340 0.032 0.000 0.239 73 L C -0.246 176.661 176.870 0.063 0.000 1.376 73 L CA -0.417 54.376 54.840 -0.079 0.000 1.240 73 L CB -1.017 40.994 42.059 -0.080 0.000 1.487 73 L HN 0.141 nan 8.230 nan 0.000 0.419 74 D N 2.853 123.326 120.400 0.123 0.000 2.401 74 D HA 0.057 4.716 4.640 0.032 0.000 0.254 74 D C -1.207 175.152 176.300 0.098 0.000 1.192 74 D CA -1.897 52.178 54.000 0.125 0.000 0.885 74 D CB 1.470 42.405 40.800 0.225 0.000 1.147 74 D HN 0.075 nan 8.370 nan 0.000 0.478 75 P HA -0.132 nan 4.420 nan 0.000 0.219 75 P C 1.035 178.365 177.300 0.051 0.000 1.146 75 P CA 1.008 64.145 63.100 0.061 0.000 0.808 75 P CB 0.009 31.743 31.700 0.056 0.000 0.779 76 A N 0.021 122.879 122.820 0.063 0.000 2.032 76 A HA -0.173 4.167 4.320 0.032 0.000 0.221 76 A C 2.190 179.806 177.584 0.053 0.000 1.165 76 A CA 1.320 53.391 52.037 0.055 0.000 0.645 76 A CB -1.635 17.403 19.000 0.064 0.000 0.807 76 A HN 0.198 nan 8.150 nan 0.000 0.453 77 L N -0.517 120.717 121.223 0.018 0.000 2.362 77 L HA -0.094 4.266 4.340 0.032 0.000 0.219 77 L C 0.433 177.299 176.870 -0.007 0.000 1.134 77 L CA 0.007 54.832 54.840 -0.026 0.000 0.807 77 L CB -0.794 41.022 42.059 -0.406 0.000 0.927 77 L HN 0.401 nan 8.230 nan 0.000 0.447 78 N N 0.763 119.468 118.700 0.008 0.000 2.359 78 N HA -0.070 4.689 4.740 0.032 0.000 0.261 78 N C 0.789 176.320 175.510 0.034 0.000 1.267 78 N CA -0.168 52.936 53.050 0.090 0.000 0.864 78 N CB 0.547 39.079 38.487 0.075 0.000 1.063 78 N HN 0.151 nan 8.380 nan 0.000 0.474 79 R N 2.076 122.611 120.500 0.058 0.000 2.279 79 R HA 0.103 4.462 4.340 0.032 0.000 0.195 79 R C 1.625 177.899 176.300 -0.042 0.000 0.905 79 R CA 0.194 56.203 56.100 -0.151 0.000 1.044 79 R CB -0.440 29.539 30.300 -0.535 0.000 1.056 79 R HN 0.579 nan 8.270 nan 0.000 0.535 80 A N 1.519 124.375 122.820 0.059 0.000 1.902 80 A HA -0.168 4.171 4.320 0.032 0.000 0.217 80 A C 1.829 179.575 177.584 0.270 0.000 1.181 80 A CA 1.501 53.611 52.037 0.122 0.000 0.623 80 A CB -0.166 18.837 19.000 0.005 0.000 0.818 80 A HN 0.115 nan 8.150 nan 0.000 0.443 81 E N -0.499 119.805 120.200 0.173 0.000 2.152 81 E HA -0.035 4.335 4.350 0.032 0.000 0.192 81 E C 2.005 178.665 176.600 0.099 0.000 0.983 81 E CA 0.973 57.477 56.400 0.175 0.000 0.818 81 E CB -0.325 29.444 29.700 0.114 0.000 0.758 81 E HN 0.340 nan 8.360 nan 0.000 0.467 82 V N 0.777 120.710 119.914 0.033 0.000 2.343 82 V HA -0.225 3.914 4.120 0.032 0.000 0.247 82 V C 2.316 178.391 176.094 -0.032 0.000 1.051 82 V CA 1.331 63.615 62.300 -0.027 0.000 1.036 82 V CB -0.467 31.289 31.823 -0.112 0.000 0.654 82 V HN 0.271 nan 8.190 nan 0.000 0.451 83 L N 0.014 121.238 121.223 0.002 0.000 2.042 83 L HA -0.226 4.133 4.340 0.032 0.000 0.210 83 L C 2.653 179.428 176.870 -0.158 0.000 1.076 83 L CA 1.740 56.545 54.840 -0.058 0.000 0.749 83 L CB -0.552 41.528 42.059 0.035 0.000 0.893 83 L HN 0.400 nan 8.230 nan 0.000 0.432 84 A N -0.283 122.523 122.820 -0.023 0.000 1.933 84 A HA -0.206 4.133 4.320 0.032 0.000 0.218 84 A C 2.272 179.829 177.584 -0.045 0.000 1.175 84 A CA 1.337 53.307 52.037 -0.112 0.000 0.628 84 A CB -0.424 18.655 19.000 0.131 0.000 0.814 84 A HN 0.370 nan 8.150 nan 0.000 0.444 85 R N -0.215 120.277 120.500 -0.015 0.000 2.081 85 R HA -0.118 4.241 4.340 0.032 0.000 0.235 85 R C 1.525 177.781 176.300 -0.074 0.000 1.131 85 R CA 1.444 57.534 56.100 -0.016 0.000 0.960 85 R CB -0.443 29.858 30.300 0.001 0.000 0.856 85 R HN 0.467 nan 8.270 nan 0.000 0.436 86 D N 0.876 121.201 120.400 -0.125 0.000 2.117 86 D HA -0.142 4.517 4.640 0.032 0.000 0.197 86 D C 1.974 178.124 176.300 -0.250 0.000 0.987 86 D CA 1.085 54.994 54.000 -0.151 0.000 0.829 86 D CB -0.149 40.556 40.800 -0.158 0.000 0.961 86 D HN 0.193 nan 8.370 nan 0.000 0.460 87 L N 0.758 121.701 121.223 -0.465 0.000 2.156 87 L HA -0.125 4.234 4.340 0.032 0.000 0.208 87 L C 1.876 178.438 176.870 -0.515 0.000 1.095 87 L CA 0.765 55.130 54.840 -0.792 0.000 0.770 87 L CB -0.206 40.802 42.059 -1.751 0.000 0.914 87 L HN -0.106 nan 8.230 nan 0.000 0.439 88 D N 0.504 120.808 120.400 -0.161 0.000 2.123 88 D HA -0.183 4.476 4.640 0.032 0.000 0.196 88 D C 2.138 178.443 176.300 0.007 0.000 0.992 88 D CA 1.272 55.326 54.000 0.091 0.000 0.833 88 D CB -0.005 40.866 40.800 0.119 0.000 0.954 88 D HN 0.321 nan 8.370 nan 0.000 0.455 89 K N 0.188 120.565 120.400 -0.039 0.000 2.001 89 K HA -0.008 4.332 4.320 0.032 0.000 0.208 89 K C 2.426 179.005 176.600 -0.035 0.000 1.048 89 K CA 0.539 56.813 56.287 -0.022 0.000 0.932 89 K CB -0.242 32.251 32.500 -0.012 0.000 0.715 89 K HN 0.107 nan 8.250 nan 0.000 0.437 90 L N 1.405 122.579 121.223 -0.082 0.000 2.042 90 L HA -0.203 4.156 4.340 0.032 0.000 0.210 90 L C 1.936 178.765 176.870 -0.068 0.000 1.076 90 L CA 1.053 55.849 54.840 -0.073 0.000 0.749 90 L CB -0.399 41.583 42.059 -0.127 0.000 0.893 90 L HN 0.247 nan 8.230 nan 0.000 0.432 91 N N -0.709 117.937 118.700 -0.090 0.000 2.424 91 N HA 0.010 4.769 4.740 0.032 0.000 0.178 91 N C 1.486 177.009 175.510 0.023 0.000 1.060 91 N CA 1.105 54.139 53.050 -0.027 0.000 0.901 91 N CB 0.941 39.431 38.487 0.006 0.000 0.979 91 N HN 0.431 nan 8.380 nan 0.000 0.451 92 G N 0.364 109.178 108.800 0.023 0.000 2.194 92 G HA2 -0.257 3.723 3.960 0.032 0.000 0.236 92 G HA3 -0.257 3.723 3.960 0.032 0.000 0.236 92 G C 0.144 175.068 174.900 0.039 0.000 0.987 92 G CA 0.623 45.739 45.100 0.026 0.000 0.635 92 G HN 0.718 nan 8.290 nan 0.000 0.520 93 S N -2.427 113.318 115.700 0.075 0.000 2.683 93 S HA 0.657 5.146 4.470 0.032 0.000 0.269 93 S C 0.370 175.046 174.600 0.127 0.000 1.165 93 S CA 0.810 59.051 58.200 0.067 0.000 0.840 93 S CB 0.862 64.079 63.200 0.029 0.000 1.169 93 S HN 0.698 nan 8.310 nan 0.000 0.490 94 S N 0.678 116.374 115.700 -0.007 0.000 2.631 94 S HA 0.101 4.590 4.470 0.032 0.000 0.217 94 S C 1.424 175.781 174.600 -0.406 0.000 0.958 94 S CA 0.651 58.714 58.200 -0.228 0.000 0.920 94 S CB -0.519 62.535 63.200 -0.243 0.000 0.776 94 S HN 0.746 nan 8.310 nan 0.000 0.517 95 E N 1.902 122.014 120.200 -0.147 0.000 2.160 95 E HA -0.191 4.178 4.350 0.032 0.000 0.195 95 E C 1.824 178.338 176.600 -0.143 0.000 0.991 95 E CA 1.508 57.838 56.400 -0.116 0.000 0.810 95 E CB -0.917 28.776 29.700 -0.012 0.000 0.742 95 E HN 0.825 nan 8.360 nan 0.000 0.466 96 W N 1.331 122.555 121.300 -0.126 0.000 2.392 96 W HA 0.012 4.689 4.660 0.029 0.000 0.279 96 W C 1.523 177.947 176.519 -0.159 0.000 1.225 96 W CA 0.851 58.111 57.345 -0.142 0.000 1.233 96 W CB -0.764 28.585 29.460 -0.186 0.000 1.122 96 W HN 0.029 nan 8.180 nan 0.000 0.561 97 R N 1.289 121.212 120.500 -0.961 0.000 2.105 97 R HA -0.147 4.212 4.340 0.032 0.000 0.239 97 R C 2.602 178.705 176.300 -0.330 0.000 1.135 97 R CA 2.560 58.105 56.100 -0.925 0.000 0.967 97 R CB -0.517 29.109 30.300 -1.123 0.000 0.861 97 R HN 0.274 nan 8.270 nan 0.000 0.442 98 S N -0.306 115.249 115.700 -0.243 0.000 2.503 98 S HA 0.030 4.519 4.470 0.032 0.000 0.217 98 S C 1.857 176.423 174.600 -0.056 0.000 0.999 98 S CA -0.048 58.080 58.200 -0.119 0.000 0.914 98 S CB 0.228 63.359 63.200 -0.114 0.000 0.782 98 S HN 0.220 nan 8.310 nan 0.000 0.520 99 R N 1.531 122.006 120.500 -0.041 0.000 2.112 99 R HA 0.228 4.587 4.340 0.032 0.000 0.216 99 R C 0.993 177.319 176.300 0.043 0.000 1.080 99 R CA 0.490 56.595 56.100 0.009 0.000 0.996 99 R CB -0.329 29.986 30.300 0.026 0.000 0.902 99 R HN 0.662 nan 8.270 nan 0.000 0.449 100 I N 1.118 121.738 120.570 0.082 0.000 2.754 100 I HA 0.165 4.354 4.170 0.032 0.000 0.285 100 I C -0.380 175.795 176.117 0.096 0.000 1.166 100 I CA -0.238 61.129 61.300 0.112 0.000 1.417 100 I CB 1.265 39.380 38.000 0.192 0.000 1.382 100 I HN -0.006 nan 8.210 nan 0.000 0.588 101 T N 2.496 117.099 114.554 0.081 0.000 2.900 101 T HA 0.739 5.108 4.350 0.032 0.000 0.295 101 T C -0.221 174.520 174.700 0.069 0.000 1.044 101 T CA -0.712 61.428 62.100 0.067 0.000 0.995 101 T CB 1.546 70.440 68.868 0.043 0.000 1.072 101 T HN 1.006 nan 8.240 nan 0.000 0.473 102 A N 2.849 125.708 122.820 0.064 0.000 2.488 102 A HA 0.546 4.885 4.320 0.032 0.000 0.249 102 A C 0.999 178.611 177.584 0.047 0.000 1.083 102 A CA -0.217 51.855 52.037 0.058 0.000 0.768 102 A CB -0.624 18.402 19.000 0.043 0.000 1.017 102 A HN 1.506 nan 8.150 nan 0.000 0.496 103 S N 2.945 118.675 115.700 0.050 0.000 2.580 103 S HA 0.228 4.717 4.470 0.032 0.000 0.266 103 S C -1.767 172.859 174.600 0.042 0.000 1.354 103 S CA -0.450 57.774 58.200 0.041 0.000 1.008 103 S CB 0.178 63.401 63.200 0.038 0.000 0.898 103 S HN 0.475 nan 8.310 nan 0.000 0.555 104 P HA -0.041 nan 4.420 nan 0.000 0.218 104 P C 1.520 178.849 177.300 0.049 0.000 1.148 104 P CA 1.832 64.954 63.100 0.037 0.000 0.822 104 P CB -0.273 31.447 31.700 0.033 0.000 0.784 105 A N -0.671 122.184 122.820 0.058 0.000 1.930 105 A HA -0.134 4.205 4.320 0.032 0.000 0.217 105 A C 2.298 179.934 177.584 0.086 0.000 1.175 105 A CA 1.635 53.718 52.037 0.077 0.000 0.627 105 A CB -1.625 17.414 19.000 0.065 0.000 0.815 105 A HN 0.051 nan 8.150 nan 0.000 0.443 106 V N -0.024 119.947 119.914 0.096 0.000 2.515 106 V HA -0.211 3.928 4.120 0.032 0.000 0.250 106 V C 2.344 178.453 176.094 0.025 0.000 1.058 106 V CA 1.728 64.096 62.300 0.113 0.000 1.064 106 V CB -0.579 31.330 31.823 0.143 0.000 0.675 106 V HN 0.560 nan 8.190 nan 0.000 0.461 107 I N -0.078 120.502 120.570 0.016 0.000 2.252 107 I HA -0.196 3.993 4.170 0.032 0.000 0.245 107 I C 2.280 178.370 176.117 -0.046 0.000 1.102 107 I CA 1.438 62.730 61.300 -0.013 0.000 1.385 107 I CB -0.352 37.651 38.000 0.004 0.000 1.064 107 I HN 0.301 nan 8.210 nan 0.000 0.414 108 D N 0.020 120.400 120.400 -0.032 0.000 2.117 108 D HA -0.228 4.431 4.640 0.032 0.000 0.197 108 D C 1.953 178.037 176.300 -0.359 0.000 0.987 108 D CA 1.322 55.278 54.000 -0.074 0.000 0.829 108 D CB -0.312 40.547 40.800 0.098 0.000 0.961 108 D HN 0.273 nan 8.370 nan 0.000 0.460 109 Y N 1.797 121.709 120.300 -0.646 0.000 2.163 109 Y HA -0.151 4.416 4.550 0.029 0.000 0.288 109 Y C 2.305 177.845 175.900 -0.601 0.000 1.136 109 Y CA 0.512 57.999 58.100 -1.020 0.000 1.147 109 Y CB -0.703 37.367 38.460 -0.652 0.000 0.987 109 Y HN -0.215 nan 8.280 nan 0.000 0.509 110 V N 1.258 121.012 119.914 -0.266 0.000 2.392 110 V HA -0.342 3.797 4.120 0.032 0.000 0.249 110 V C 2.224 178.193 176.094 -0.208 0.000 1.059 110 V CA 2.116 64.261 62.300 -0.259 0.000 1.051 110 V CB -0.705 31.014 31.823 -0.174 0.000 0.658 110 V HN 0.413 nan 8.190 nan 0.000 0.455 111 N N 0.110 118.707 118.700 -0.171 0.000 2.166 111 N HA -0.171 4.588 4.740 0.032 0.000 0.186 111 N C 1.972 177.405 175.510 -0.128 0.000 1.019 111 N CA 1.324 54.303 53.050 -0.118 0.000 0.856 111 N CB -0.449 37.995 38.487 -0.073 0.000 0.993 111 N HN 0.358 nan 8.380 nan 0.000 0.426 112 R N 1.324 121.710 120.500 -0.191 0.000 2.075 112 R HA 0.091 4.451 4.340 0.032 0.000 0.232 112 R C 2.103 178.300 176.300 -0.172 0.000 1.126 112 R CA 0.955 56.974 56.100 -0.134 0.000 0.963 112 R CB -0.772 29.455 30.300 -0.121 0.000 0.858 112 R HN 0.209 nan 8.270 nan 0.000 0.435 113 L N 0.215 121.272 121.223 -0.277 0.000 2.083 113 L HA -0.142 4.217 4.340 0.032 0.000 0.209 113 L C 2.218 178.991 176.870 -0.163 0.000 1.083 113 L CA 1.723 56.394 54.840 -0.282 0.000 0.752 113 L CB -0.445 41.403 42.059 -0.351 0.000 0.899 113 L HN 0.323 nan 8.230 nan 0.000 0.433 114 E N -0.243 119.874 120.200 -0.139 0.000 2.152 114 E HA -0.186 4.183 4.350 0.032 0.000 0.192 114 E C 2.061 178.625 176.600 -0.059 0.000 0.983 114 E CA 0.683 57.029 56.400 -0.090 0.000 0.818 114 E CB 0.057 29.707 29.700 -0.083 0.000 0.758 114 E HN 0.497 nan 8.360 nan 0.000 0.467 115 E N 0.590 120.757 120.200 -0.054 0.000 2.072 115 E HA -0.156 4.213 4.350 0.032 0.000 0.191 115 E C 2.135 178.728 176.600 -0.012 0.000 0.985 115 E CA 0.699 57.086 56.400 -0.022 0.000 0.801 115 E CB -0.006 29.693 29.700 -0.001 0.000 0.750 115 E HN 0.281 nan 8.360 nan 0.000 0.452 116 I N 0.790 121.346 120.570 -0.023 0.000 2.226 116 I HA -0.275 3.914 4.170 0.032 0.000 0.245 116 I C 2.767 178.879 176.117 -0.009 0.000 1.100 116 I CA 0.866 62.164 61.300 -0.003 0.000 1.374 116 I CB -0.246 37.741 38.000 -0.022 0.000 1.057 116 I HN 0.057 nan 8.210 nan 0.000 0.413 117 R N 1.098 121.582 120.500 -0.027 0.000 2.097 117 R HA -0.236 4.124 4.340 0.032 0.000 0.236 117 R C 1.755 178.048 176.300 -0.011 0.000 1.135 117 R CA 2.411 58.501 56.100 -0.017 0.000 0.934 117 R CB -0.250 30.032 30.300 -0.031 0.000 0.846 117 R HN 0.280 nan 8.270 nan 0.000 0.431 118 D N -0.056 120.334 120.400 -0.016 0.000 2.224 118 D HA -0.072 4.588 4.640 0.032 0.000 0.205 118 D C 1.207 177.501 176.300 -0.009 0.000 0.965 118 D CA 0.768 54.761 54.000 -0.012 0.000 0.852 118 D CB -0.262 40.529 40.800 -0.015 0.000 0.947 118 D HN 0.273 nan 8.370 nan 0.000 0.494 119 N N 0.057 118.752 118.700 -0.008 0.000 2.463 119 N HA -0.044 4.716 4.740 0.032 0.000 0.181 119 N C 0.235 175.735 175.510 -0.017 0.000 1.078 119 N CA 0.122 53.166 53.050 -0.010 0.000 0.902 119 N CB 0.483 38.970 38.487 -0.000 0.000 0.970 119 N HN -0.148 nan 8.380 nan 0.000 0.451 120 V N 1.419 121.325 119.914 -0.014 0.000 5.830 120 V HA -0.231 3.909 4.120 0.032 0.000 0.274 120 V C -0.109 175.952 176.094 -0.055 0.000 0.632 120 V CA 0.582 62.870 62.300 -0.020 0.000 0.594 120 V CB -1.710 30.104 31.823 -0.015 0.000 0.249 120 V HN 0.338 nan 8.190 nan 0.000 0.697 121 D N 1.385 121.762 120.400 -0.038 0.000 2.468 121 D HA 0.452 5.112 4.640 0.032 0.000 0.218 121 D C 1.373 177.603 176.300 -0.116 0.000 1.155 121 D CA 0.619 54.587 54.000 -0.053 0.000 0.924 121 D CB 1.099 41.933 40.800 0.057 0.000 1.029 121 D HN 0.362 nan 8.370 nan 0.000 0.515 122 G N 4.250 112.824 108.800 -0.377 0.000 2.459 122 G HA2 -0.204 3.775 3.960 0.032 0.000 0.217 122 G HA3 -0.204 3.775 3.960 0.032 0.000 0.217 122 G C -0.794 173.902 174.900 -0.340 0.000 1.183 122 G CA 0.399 45.086 45.100 -0.690 0.000 0.776 122 G HN 0.434 nan 8.290 nan 0.000 0.552 123 P HA -0.013 nan 4.420 nan 0.000 0.215 123 P C 2.266 179.612 177.300 0.077 0.000 1.157 123 P CA 2.050 65.183 63.100 0.055 0.000 0.863 123 P CB -0.173 31.597 31.700 0.115 0.000 0.787 124 A N -0.119 122.728 122.820 0.044 0.000 1.933 124 A HA -0.165 4.174 4.320 0.032 0.000 0.218 124 A C 2.136 179.845 177.584 0.209 0.000 1.175 124 A CA 1.224 53.277 52.037 0.027 0.000 0.628 124 A CB -1.686 17.340 19.000 0.044 0.000 0.814 124 A HN 0.137 nan 8.150 nan 0.000 0.444 125 L N 0.161 121.494 121.223 0.184 0.000 2.056 125 L HA -0.091 4.268 4.340 0.032 0.000 0.207 125 L C 2.363 179.425 176.870 0.320 0.000 1.078 125 L CA 1.987 56.973 54.840 0.242 0.000 0.749 125 L CB -0.896 41.267 42.059 0.173 0.000 0.901 125 L HN 0.250 nan 8.230 nan 0.000 0.433 126 V N 0.819 120.902 119.914 0.281 0.000 2.407 126 V HA -0.264 3.875 4.120 0.032 0.000 0.248 126 V C 3.026 179.323 176.094 0.337 0.000 1.055 126 V CA 1.469 63.945 62.300 0.293 0.000 1.049 126 V CB -1.083 30.889 31.823 0.248 0.000 0.662 126 V HN 0.590 nan 8.190 nan 0.000 0.455 127 A N -0.945 122.020 122.820 0.242 0.000 1.865 127 A HA -0.280 4.059 4.320 0.032 0.000 0.217 127 A C 2.142 179.854 177.584 0.214 0.000 1.191 127 A CA 1.979 54.127 52.037 0.185 0.000 0.623 127 A CB -0.847 18.165 19.000 0.020 0.000 0.826 127 A HN 0.656 nan 8.150 nan 0.000 0.444 128 H N -1.967 117.242 119.070 0.232 0.000 2.423 128 H HA -0.122 4.452 4.556 0.031 0.000 0.297 128 H C 2.060 177.519 175.328 0.219 0.000 1.075 128 H CA 1.591 57.752 56.048 0.188 0.000 1.342 128 H CB -0.225 29.631 29.762 0.156 0.000 1.395 128 H HN 0.705 nan 8.280 nan 0.000 0.530 129 H N 0.082 119.376 119.070 0.373 0.000 2.326 129 H HA -0.161 4.414 4.556 0.033 0.000 0.301 129 H C 2.190 177.818 175.328 0.500 0.000 1.081 129 H CA 1.557 57.906 56.048 0.501 0.000 1.334 129 H CB -0.189 29.893 29.762 0.533 0.000 1.385 129 H HN 0.327 nan 8.280 nan 0.000 0.504 130 Y N 1.315 121.923 120.300 0.513 0.000 2.114 130 Y HA -0.205 4.365 4.550 0.033 0.000 0.284 130 Y C 2.545 178.563 175.900 0.197 0.000 1.143 130 Y CA 1.790 60.140 58.100 0.416 0.000 1.135 130 Y CB -0.703 37.975 38.460 0.364 0.000 0.980 130 Y HN -0.045 nan 8.280 nan 0.000 0.499 131 V N 1.070 120.999 119.914 0.025 0.000 2.332 131 V HA -0.284 3.856 4.120 0.032 0.000 0.248 131 V C 2.541 178.454 176.094 -0.301 0.000 1.055 131 V CA 2.192 64.325 62.300 -0.279 0.000 1.038 131 V CB -0.562 31.094 31.823 -0.278 0.000 0.651 131 V HN 0.335 nan 8.190 nan 0.000 0.450 132 R N -1.113 119.262 120.500 -0.208 0.000 2.048 132 R HA 0.016 4.376 4.340 0.032 0.000 0.224 132 R C 2.202 178.416 176.300 -0.144 0.000 1.163 132 R CA 1.466 57.440 56.100 -0.210 0.000 0.956 132 R CB -1.019 29.012 30.300 -0.448 0.000 0.849 132 R HN 0.536 nan 8.270 nan 0.000 0.435 133 Y N 0.635 120.916 120.300 -0.032 0.000 2.263 133 Y HA -0.082 4.489 4.550 0.034 0.000 0.292 133 Y C 2.150 177.906 175.900 -0.240 0.000 1.130 133 Y CA 0.518 58.563 58.100 -0.091 0.000 1.179 133 Y CB -0.471 37.844 38.460 -0.242 0.000 0.998 133 Y HN -0.045 nan 8.280 nan 0.000 0.532 134 L N -0.143 120.961 121.223 -0.199 0.000 2.156 134 L HA 0.013 4.373 4.340 0.032 0.000 0.208 134 L C 2.343 179.119 176.870 -0.157 0.000 1.095 134 L CA 1.838 56.487 54.840 -0.317 0.000 0.770 134 L CB -1.116 40.727 42.059 -0.360 0.000 0.914 134 L HN 0.196 nan 8.230 nan 0.000 0.439 135 G N -1.082 107.656 108.800 -0.103 0.000 2.421 135 G HA2 -0.257 3.722 3.960 0.032 0.000 0.216 135 G HA3 -0.257 3.722 3.960 0.032 0.000 0.216 135 G C 1.259 176.246 174.900 0.145 0.000 1.171 135 G CA 0.813 45.943 45.100 0.050 0.000 0.775 135 G HN 0.386 nan 8.290 nan 0.000 0.543 136 D N 0.610 121.124 120.400 0.190 0.000 2.123 136 D HA -0.078 4.582 4.640 0.032 0.000 0.196 136 D C 2.592 179.047 176.300 0.258 0.000 0.992 136 D CA 0.563 54.757 54.000 0.322 0.000 0.833 136 D CB -0.328 40.674 40.800 0.338 0.000 0.954 136 D HN 0.290 nan 8.370 nan 0.000 0.455 137 L N 0.388 121.596 121.223 -0.026 0.000 2.141 137 L HA -0.114 4.245 4.340 0.032 0.000 0.209 137 L C 2.356 179.204 176.870 -0.035 0.000 1.094 137 L CA 0.807 55.511 54.840 -0.226 0.000 0.763 137 L CB -0.030 41.784 42.059 -0.408 0.000 0.908 137 L HN -0.052 nan 8.230 nan 0.000 0.437 138 S N -0.741 114.970 115.700 0.018 0.000 2.384 138 S HA 0.046 4.536 4.470 0.032 0.000 0.217 138 S C 1.734 176.387 174.600 0.090 0.000 1.041 138 S CA 0.773 58.999 58.200 0.044 0.000 0.948 138 S CB -0.170 63.047 63.200 0.028 0.000 0.872 138 S HN 0.459 nan 8.310 nan 0.000 0.512 139 G N 0.563 109.446 108.800 0.140 0.000 3.088 139 G HA2 0.305 4.285 3.960 0.032 0.000 0.212 139 G HA3 0.305 4.285 3.960 0.032 0.000 0.212 139 G C 1.106 176.111 174.900 0.175 0.000 1.173 139 G CA 0.479 45.673 45.100 0.157 0.000 0.779 139 G HN 0.509 nan 8.290 nan 0.000 0.540 140 G N 0.532 109.476 108.800 0.239 0.000 2.403 140 G HA2 -0.126 3.853 3.960 0.032 0.000 0.216 140 G HA3 -0.126 3.853 3.960 0.032 0.000 0.216 140 G C 1.737 176.714 174.900 0.128 0.000 1.154 140 G CA 0.496 45.812 45.100 0.360 0.000 0.784 140 G HN 0.353 nan 8.290 nan 0.000 0.538 141 Q N 0.526 120.393 119.800 0.111 0.000 2.170 141 Q HA -0.044 4.315 4.340 0.032 0.000 0.203 141 Q C 2.860 178.829 176.000 -0.051 0.000 0.976 141 Q CA 0.834 56.656 55.803 0.032 0.000 0.858 141 Q CB -0.871 27.899 28.738 0.053 0.000 0.907 141 Q HN 0.422 nan 8.270 nan 0.000 0.433 142 V N 1.465 121.364 119.914 -0.026 0.000 2.295 142 V HA -0.231 3.909 4.120 0.032 0.000 0.246 142 V C 2.325 178.344 176.094 -0.125 0.000 1.049 142 V CA 1.336 63.604 62.300 -0.054 0.000 1.024 142 V CB -0.543 31.277 31.823 -0.006 0.000 0.648 142 V HN 0.245 nan 8.190 nan 0.000 0.447 143 I N 0.789 121.269 120.570 -0.150 0.000 2.226 143 I HA -0.213 3.976 4.170 0.032 0.000 0.245 143 I C 2.698 178.533 176.117 -0.470 0.000 1.100 143 I CA 2.000 63.146 61.300 -0.257 0.000 1.374 143 I CB -1.762 36.101 38.000 -0.228 0.000 1.057 143 I HN 0.319 nan 8.210 nan 0.000 0.413 144 A N 0.881 123.335 122.820 -0.611 0.000 1.898 144 A HA -0.228 4.111 4.320 0.032 0.000 0.216 144 A C 2.470 179.888 177.584 -0.277 0.000 1.181 144 A CA 1.773 53.500 52.037 -0.518 0.000 0.620 144 A CB -0.571 18.256 19.000 -0.289 0.000 0.819 144 A HN 0.299 nan 8.150 nan 0.000 0.442 145 R N -0.768 119.608 120.500 -0.207 0.000 2.096 145 R HA -0.078 4.282 4.340 0.032 0.000 0.235 145 R C 2.015 178.168 176.300 -0.246 0.000 1.127 145 R CA 1.939 57.932 56.100 -0.179 0.000 0.968 145 R CB -0.418 29.797 30.300 -0.141 0.000 0.861 145 R HN 0.422 nan 8.270 nan 0.000 0.440 146 M N -0.557 118.880 119.600 -0.271 0.000 2.175 146 M HA -0.091 4.408 4.480 0.032 0.000 0.264 146 M C 1.879 177.967 176.300 -0.354 0.000 1.063 146 M CA 1.390 56.491 55.300 -0.332 0.000 1.119 146 M CB -0.600 31.876 32.600 -0.206 0.000 1.377 146 M HN 0.184 nan 8.290 nan 0.000 0.415 147 M N -0.211 119.192 119.600 -0.329 0.000 2.175 147 M HA -0.138 4.361 4.480 0.032 0.000 0.264 147 M C 2.013 178.179 176.300 -0.224 0.000 1.063 147 M CA 1.469 56.582 55.300 -0.313 0.000 1.119 147 M CB -1.294 30.923 32.600 -0.639 0.000 1.377 147 M HN 0.358 nan 8.290 nan 0.000 0.415 148 Q N -0.436 119.234 119.800 -0.217 0.000 2.079 148 Q HA -0.154 4.205 4.340 0.032 0.000 0.200 148 Q C 2.255 178.154 176.000 -0.168 0.000 0.974 148 Q CA 1.383 57.101 55.803 -0.142 0.000 0.840 148 Q CB -0.180 28.492 28.738 -0.110 0.000 0.898 148 Q HN 0.476 nan 8.270 nan 0.000 0.430 149 R N -0.325 120.015 120.500 -0.266 0.000 2.062 149 R HA -0.117 4.242 4.340 0.032 0.000 0.226 149 R C 1.846 177.952 176.300 -0.323 0.000 1.125 149 R CA 1.179 57.093 56.100 -0.310 0.000 0.966 149 R CB 0.029 30.072 30.300 -0.428 0.000 0.861 149 R HN 0.337 nan 8.270 nan 0.000 0.433 150 H N -1.219 117.598 119.070 -0.420 0.000 2.448 150 H HA -0.012 4.564 4.556 0.034 0.000 0.292 150 H C 0.760 175.780 175.328 -0.513 0.000 1.035 150 H CA 1.181 56.867 56.048 -0.603 0.000 1.349 150 H CB 0.217 29.321 29.762 -1.096 0.000 1.425 150 H HN 0.375 nan 8.280 nan 0.000 0.539 151 Y N -1.314 118.993 120.300 0.012 0.000 2.527 151 Y HA 0.271 4.842 4.550 0.036 0.000 0.247 151 Y C 1.589 177.469 175.900 -0.034 0.000 1.138 151 Y CA 0.010 58.098 58.100 -0.020 0.000 1.228 151 Y CB 1.224 39.654 38.460 -0.050 0.000 1.252 151 Y HN 0.181 nan 8.280 nan 0.000 0.531 152 G N 1.444 110.277 108.800 0.056 0.000 2.179 152 G HA2 -0.291 3.689 3.960 0.032 0.000 0.257 152 G HA3 -0.291 3.689 3.960 0.032 0.000 0.257 152 G C -0.001 174.917 174.900 0.030 0.000 1.010 152 G CA 0.222 45.338 45.100 0.026 0.000 0.736 152 G HN 0.124 nan 8.290 nan 0.000 0.513 153 V N 0.995 120.923 119.914 0.025 0.000 2.673 153 V HA 0.140 4.279 4.120 0.032 0.000 0.303 153 V C 1.117 177.222 176.094 0.019 0.000 1.046 153 V CA -0.128 62.185 62.300 0.022 0.000 1.126 153 V CB 1.290 33.093 31.823 -0.035 0.000 0.934 153 V HN 0.471 nan 8.190 nan 0.000 0.487 154 D N 6.948 127.372 120.400 0.040 0.000 2.382 154 D HA 0.098 4.757 4.640 0.032 0.000 0.245 154 D C -1.449 174.893 176.300 0.070 0.000 1.120 154 D CA -1.429 52.598 54.000 0.044 0.000 0.890 154 D CB 2.011 42.837 40.800 0.044 0.000 1.201 154 D HN 0.281 nan 8.370 nan 0.000 0.433 155 P HA -0.113 nan 4.420 nan 0.000 0.222 155 P C 0.692 178.140 177.300 0.247 0.000 1.147 155 P CA 0.824 64.028 63.100 0.173 0.000 0.790 155 P CB 0.370 32.150 31.700 0.134 0.000 0.780 156 E N 0.003 120.292 120.200 0.149 0.000 2.347 156 E HA -0.017 4.352 4.350 0.032 0.000 0.196 156 E C 1.672 178.322 176.600 0.082 0.000 1.008 156 E CA 0.749 57.227 56.400 0.129 0.000 0.852 156 E CB -0.493 29.254 29.700 0.077 0.000 0.783 156 E HN 0.249 nan 8.360 nan 0.000 0.505 157 A N 0.373 123.238 122.820 0.074 0.000 2.337 157 A HA 0.214 4.553 4.320 0.032 0.000 0.227 157 A C 1.304 178.942 177.584 0.090 0.000 1.259 157 A CA -0.058 52.014 52.037 0.058 0.000 0.870 157 A CB -0.082 18.964 19.000 0.077 0.000 0.927 157 A HN 0.102 nan 8.150 nan 0.000 0.497 158 L N -1.242 120.002 121.223 0.036 0.000 3.289 158 L HA 0.225 4.584 4.340 0.032 0.000 0.291 158 L C 1.977 178.553 176.870 -0.490 0.000 1.279 158 L CA 0.088 54.940 54.840 0.020 0.000 1.025 158 L CB 0.445 42.580 42.059 0.126 0.000 1.413 158 L HN 0.401 nan 8.230 nan 0.000 0.593 159 G N 0.732 109.286 108.800 -0.411 0.000 2.505 159 G HA2 -0.379 3.600 3.960 0.032 0.000 0.220 159 G HA3 -0.379 3.600 3.960 0.032 0.000 0.220 159 G C 1.347 175.983 174.900 -0.439 0.000 1.145 159 G CA 0.967 45.809 45.100 -0.430 0.000 0.761 159 G HN 0.432 nan 8.290 nan 0.000 0.571 160 F N 0.748 120.386 119.950 -0.519 0.000 2.115 160 F HA -0.197 4.352 4.527 0.037 0.000 0.300 160 F C 2.208 177.476 175.800 -0.885 0.000 1.092 160 F CA 1.606 59.174 58.000 -0.721 0.000 1.245 160 F CB -0.161 38.358 39.000 -0.803 0.000 0.995 160 F HN 0.261 nan 8.300 nan 0.000 0.481 161 Y N -1.633 118.515 120.300 -0.254 0.000 2.511 161 Y HA 0.017 4.584 4.550 0.030 0.000 0.279 161 Y C 2.125 177.996 175.900 -0.048 0.000 1.157 161 Y CA 0.911 58.925 58.100 -0.143 0.000 1.300 161 Y CB -0.751 37.773 38.460 0.107 0.000 1.052 161 Y HN 0.241 nan 8.280 nan 0.000 0.529 162 H N -1.747 117.269 119.070 -0.090 0.000 2.482 162 H HA 0.018 4.594 4.556 0.033 0.000 0.286 162 H C -0.044 175.316 175.328 0.052 0.000 1.017 162 H CA 0.079 56.137 56.048 0.018 0.000 1.322 162 H CB 0.007 29.765 29.762 -0.007 0.000 1.426 162 H HN 0.108 nan 8.280 nan 0.000 0.546 163 F N 2.110 122.056 119.950 -0.006 0.000 2.773 163 F HA -0.235 4.311 4.527 0.032 0.000 0.251 163 F C 0.623 176.390 175.800 -0.056 0.000 1.020 163 F CA 0.315 58.258 58.000 -0.094 0.000 0.924 163 F CB -1.466 37.430 39.000 -0.174 0.000 0.919 163 F HN 0.346 nan 8.300 nan 0.000 0.846 164 E N 1.155 121.387 120.200 0.055 0.000 2.529 164 E HA 0.286 4.655 4.350 0.032 0.000 0.259 164 E C 1.415 178.039 176.600 0.040 0.000 0.966 164 E CA 1.016 57.444 56.400 0.045 0.000 0.937 164 E CB 0.347 30.064 29.700 0.028 0.000 0.923 164 E HN 0.783 nan 8.360 nan 0.000 0.468 165 G N 3.963 112.783 108.800 0.034 0.000 2.194 165 G HA2 -0.242 3.737 3.960 0.032 0.000 0.236 165 G HA3 -0.242 3.737 3.960 0.032 0.000 0.236 165 G C 0.146 175.056 174.900 0.017 0.000 0.987 165 G CA 0.095 45.212 45.100 0.029 0.000 0.635 165 G HN 0.537 nan 8.290 nan 0.000 0.520 166 I N 1.206 121.775 120.570 -0.002 0.000 2.362 166 I HA 0.610 4.799 4.170 0.032 0.000 0.289 166 I C 1.276 177.395 176.117 0.003 0.000 0.994 166 I CA -0.252 61.023 61.300 -0.043 0.000 1.158 166 I CB 1.632 39.492 38.000 -0.233 0.000 1.315 166 I HN 0.132 nan 8.210 nan 0.000 0.451 167 A N 6.358 129.194 122.820 0.027 0.000 1.908 167 A HA 0.155 4.494 4.320 0.032 0.000 0.217 167 A C 0.880 178.485 177.584 0.035 0.000 1.378 167 A CA 0.610 52.664 52.037 0.030 0.000 0.613 167 A CB -0.095 18.925 19.000 0.034 0.000 1.053 167 A HN 0.628 nan 8.150 nan 0.000 0.484 168 K N 0.813 121.245 120.400 0.054 0.000 2.220 168 K HA 0.293 4.633 4.320 0.032 0.000 0.283 168 K C 0.472 177.120 176.600 0.080 0.000 1.098 168 K CA -0.287 56.035 56.287 0.058 0.000 0.928 168 K CB 0.950 33.486 32.500 0.061 0.000 1.214 168 K HN 0.357 nan 8.250 nan 0.000 0.442 169 L N 3.483 124.737 121.223 0.052 0.000 2.109 169 L HA -0.091 4.269 4.340 0.032 0.000 0.207 169 L C 1.984 178.900 176.870 0.077 0.000 1.086 169 L CA 1.859 56.725 54.840 0.043 0.000 0.760 169 L CB -0.210 41.852 42.059 0.006 0.000 0.910 169 L HN 0.411 nan 8.230 nan 0.000 0.437 170 K N -0.713 119.724 120.400 0.061 0.000 2.057 170 K HA -0.099 4.241 4.320 0.032 0.000 0.207 170 K C 1.868 178.513 176.600 0.074 0.000 1.049 170 K CA 1.975 58.298 56.287 0.059 0.000 0.931 170 K CB -0.599 31.926 32.500 0.042 0.000 0.714 170 K HN 0.233 nan 8.250 nan 0.000 0.440 171 V N 0.430 120.390 119.914 0.077 0.000 2.343 171 V HA -0.257 3.882 4.120 0.032 0.000 0.247 171 V C 2.063 178.208 176.094 0.085 0.000 1.051 171 V CA 2.069 64.410 62.300 0.069 0.000 1.036 171 V CB -0.685 31.175 31.823 0.062 0.000 0.654 171 V HN 0.366 nan 8.190 nan 0.000 0.451 172 Y N 1.143 121.451 120.300 0.012 0.000 2.128 172 Y HA -0.283 4.286 4.550 0.032 0.000 0.284 172 Y C 2.562 178.489 175.900 0.044 0.000 1.154 172 Y CA 2.059 60.169 58.100 0.018 0.000 1.149 172 Y CB -0.123 38.325 38.460 -0.021 0.000 0.976 172 Y HN 0.181 nan 8.280 nan 0.000 0.505 173 K N -0.119 120.413 120.400 0.219 0.000 2.009 173 K HA -0.215 4.124 4.320 0.032 0.000 0.210 173 K C 1.685 178.357 176.600 0.119 0.000 1.049 173 K CA 1.732 58.106 56.287 0.145 0.000 0.929 173 K CB -0.367 32.183 32.500 0.084 0.000 0.714 173 K HN 0.341 nan 8.250 nan 0.000 0.440 174 D N 1.056 121.502 120.400 0.078 0.000 2.116 174 D HA -0.184 4.475 4.640 0.032 0.000 0.193 174 D C 1.847 178.168 176.300 0.035 0.000 0.998 174 D CA 1.361 55.395 54.000 0.056 0.000 0.836 174 D CB -0.208 40.614 40.800 0.036 0.000 0.951 174 D HN 0.333 nan 8.370 nan 0.000 0.449 175 E N -0.664 119.527 120.200 -0.016 0.000 2.110 175 E HA -0.191 4.178 4.350 0.032 0.000 0.193 175 E C 2.020 178.576 176.600 -0.072 0.000 0.988 175 E CA 0.516 56.868 56.400 -0.080 0.000 0.804 175 E CB -0.177 29.428 29.700 -0.160 0.000 0.745 175 E HN 0.379 nan 8.360 nan 0.000 0.458 176 Y N 1.577 121.769 120.300 -0.179 0.000 2.145 176 Y HA -0.191 4.379 4.550 0.032 0.000 0.286 176 Y C 2.170 178.069 175.900 -0.002 0.000 1.145 176 Y CA 1.635 59.678 58.100 -0.095 0.000 1.148 176 Y CB 0.105 38.562 38.460 -0.006 0.000 0.981 176 Y HN -0.166 nan 8.280 nan 0.000 0.507 177 R N -0.028 120.628 120.500 0.260 0.000 2.115 177 R HA -0.159 4.200 4.340 0.032 0.000 0.230 177 R C 2.284 178.602 176.300 0.029 0.000 1.111 177 R CA 1.422 57.625 56.100 0.172 0.000 0.976 177 R CB -0.303 30.098 30.300 0.168 0.000 0.870 177 R HN 0.490 nan 8.270 nan 0.000 0.445 178 E N 1.357 121.556 120.200 -0.002 0.000 2.106 178 E HA -0.196 4.173 4.350 0.032 0.000 0.192 178 E C 1.459 178.008 176.600 -0.085 0.000 0.984 178 E CA 1.200 57.577 56.400 -0.038 0.000 0.806 178 E CB 0.215 29.892 29.700 -0.039 0.000 0.750 178 E HN 0.211 nan 8.360 nan 0.000 0.458 179 K N 0.194 120.511 120.400 -0.138 0.000 2.057 179 K HA -0.110 4.229 4.320 0.032 0.000 0.207 179 K C 2.234 178.713 176.600 -0.202 0.000 1.049 179 K CA 1.114 57.282 56.287 -0.198 0.000 0.931 179 K CB -0.067 32.260 32.500 -0.288 0.000 0.714 179 K HN 0.176 nan 8.250 nan 0.000 0.440 180 L N 1.160 122.264 121.223 -0.198 0.000 2.017 180 L HA -0.224 4.135 4.340 0.032 0.000 0.208 180 L C 1.952 178.764 176.870 -0.096 0.000 1.073 180 L CA 1.024 55.776 54.840 -0.147 0.000 0.745 180 L CB -0.558 41.452 42.059 -0.082 0.000 0.894 180 L HN 0.223 nan 8.230 nan 0.000 0.432 181 N N 0.555 119.213 118.700 -0.070 0.000 2.205 181 N HA -0.187 4.573 4.740 0.032 0.000 0.186 181 N C 1.258 176.731 175.510 -0.061 0.000 1.015 181 N CA 1.407 54.426 53.050 -0.052 0.000 0.862 181 N CB -0.502 37.964 38.487 -0.035 0.000 0.986 181 N HN 0.487 nan 8.380 nan 0.000 0.429 182 N N -0.387 118.264 118.700 -0.082 0.000 2.336 182 N HA 0.060 4.819 4.740 0.032 0.000 0.189 182 N C -0.392 175.056 175.510 -0.104 0.000 1.113 182 N CA -0.370 52.630 53.050 -0.083 0.000 0.858 182 N CB 0.354 38.790 38.487 -0.086 0.000 0.970 182 N HN 0.023 nan 8.380 nan 0.000 0.471 183 L N 2.114 123.264 121.223 -0.122 0.000 2.490 183 L HA 0.002 4.361 4.340 0.032 0.000 0.274 183 L C 0.241 177.056 176.870 -0.092 0.000 1.201 183 L CA 0.202 54.950 54.840 -0.153 0.000 0.869 183 L CB 0.381 42.345 42.059 -0.158 0.000 1.123 183 L HN 0.099 nan 8.230 nan 0.000 0.484 184 E N 6.584 126.727 120.200 -0.096 0.000 2.129 184 E HA 0.263 4.632 4.350 0.032 0.000 0.283 184 E C -0.950 175.680 176.600 0.049 0.000 1.080 184 E CA 0.038 56.425 56.400 -0.022 0.000 0.867 184 E CB 0.600 30.292 29.700 -0.014 0.000 1.056 184 E HN 0.446 nan 8.360 nan 0.000 0.404 185 L N 1.955 123.210 121.223 0.054 0.000 2.410 185 L HA 0.235 4.594 4.340 0.032 0.000 0.270 185 L C 0.595 177.501 176.870 0.061 0.000 0.983 185 L CA -0.860 54.035 54.840 0.091 0.000 0.822 185 L CB 2.025 44.141 42.059 0.094 0.000 1.285 185 L HN 0.436 nan 8.230 nan 0.000 0.409 186 S N -0.052 115.687 115.700 0.064 0.000 2.617 186 S HA 0.125 4.614 4.470 0.032 0.000 0.259 186 S C 0.519 175.142 174.600 0.038 0.000 1.301 186 S CA -0.426 57.799 58.200 0.041 0.000 0.984 186 S CB 1.055 64.275 63.200 0.034 0.000 0.954 186 S HN 0.626 nan 8.310 nan 0.000 0.572 187 D N 0.750 121.166 120.400 0.027 0.000 2.117 187 D HA -0.035 4.624 4.640 0.032 0.000 0.198 187 D C 1.883 178.202 176.300 0.032 0.000 0.982 187 D CA 1.377 55.392 54.000 0.025 0.000 0.828 187 D CB -0.412 40.398 40.800 0.016 0.000 0.967 187 D HN 0.688 nan 8.370 nan 0.000 0.464 188 E N 0.598 120.814 120.200 0.027 0.000 2.110 188 E HA -0.134 4.235 4.350 0.032 0.000 0.193 188 E C 2.137 178.770 176.600 0.055 0.000 0.988 188 E CA 0.850 57.265 56.400 0.025 0.000 0.804 188 E CB -0.114 29.584 29.700 -0.003 0.000 0.745 188 E HN 0.378 nan 8.360 nan 0.000 0.458 189 Q N -0.260 119.576 119.800 0.061 0.000 2.096 189 Q HA -0.018 4.341 4.340 0.032 0.000 0.197 189 Q C 2.289 178.364 176.000 0.125 0.000 0.964 189 Q CA 0.861 56.724 55.803 0.101 0.000 0.838 189 Q CB -0.038 28.759 28.738 0.098 0.000 0.906 189 Q HN 0.118 nan 8.270 nan 0.000 0.444 190 R N 1.165 121.717 120.500 0.088 0.000 2.073 190 R HA -0.196 4.163 4.340 0.032 0.000 0.234 190 R C 2.079 178.415 176.300 0.061 0.000 1.134 190 R CA 1.672 57.812 56.100 0.066 0.000 0.952 190 R CB -0.069 30.255 30.300 0.041 0.000 0.850 190 R HN 0.260 nan 8.270 nan 0.000 0.433 191 E N -0.605 119.635 120.200 0.066 0.000 2.058 191 E HA -0.303 4.066 4.350 0.032 0.000 0.194 191 E C 1.906 178.564 176.600 0.097 0.000 0.997 191 E CA 1.822 58.260 56.400 0.063 0.000 0.801 191 E CB -0.223 29.510 29.700 0.055 0.000 0.746 191 E HN 0.466 nan 8.360 nan 0.000 0.450 192 H N 0.502 119.582 119.070 0.016 0.000 2.353 192 H HA -0.095 4.480 4.556 0.032 0.000 0.300 192 H C 2.118 177.466 175.328 0.034 0.000 1.090 192 H CA 1.802 57.863 56.048 0.021 0.000 1.327 192 H CB -0.330 29.441 29.762 0.015 0.000 1.383 192 H HN 0.261 nan 8.280 nan 0.000 0.508 193 L N -0.460 120.763 121.223 -0.000 0.000 2.017 193 L HA -0.142 4.217 4.340 0.032 0.000 0.208 193 L C 2.180 179.024 176.870 -0.043 0.000 1.073 193 L CA 1.372 56.188 54.840 -0.041 0.000 0.745 193 L CB -0.284 41.799 42.059 0.040 0.000 0.894 193 L HN 0.327 nan 8.230 nan 0.000 0.432 194 L N -0.033 121.180 121.223 -0.017 0.000 2.046 194 L HA -0.269 4.090 4.340 0.032 0.000 0.208 194 L C 2.670 179.527 176.870 -0.022 0.000 1.077 194 L CA 1.668 56.497 54.840 -0.018 0.000 0.747 194 L CB -0.526 41.527 42.059 -0.010 0.000 0.896 194 L HN 0.309 nan 8.230 nan 0.000 0.432 195 K N 0.349 120.734 120.400 -0.025 0.000 2.057 195 K HA -0.254 4.085 4.320 0.032 0.000 0.207 195 K C 2.067 178.631 176.600 -0.060 0.000 1.049 195 K CA 1.586 57.856 56.287 -0.028 0.000 0.931 195 K CB 0.057 32.558 32.500 0.002 0.000 0.714 195 K HN 0.055 nan 8.250 nan 0.000 0.440 196 E N 0.311 120.445 120.200 -0.110 0.000 2.106 196 E HA -0.108 4.262 4.350 0.032 0.000 0.192 196 E C 1.616 178.128 176.600 -0.146 0.000 0.984 196 E CA 1.364 57.690 56.400 -0.124 0.000 0.806 196 E CB -0.190 29.410 29.700 -0.167 0.000 0.750 196 E HN 0.418 nan 8.360 nan 0.000 0.458 197 A N -0.482 122.297 122.820 -0.069 0.000 1.902 197 A HA -0.182 4.158 4.320 0.032 0.000 0.217 197 A C 2.446 180.098 177.584 0.113 0.000 1.181 197 A CA 2.022 54.079 52.037 0.033 0.000 0.623 197 A CB -1.052 18.032 19.000 0.140 0.000 0.818 197 A HN 0.338 nan 8.150 nan 0.000 0.443 198 T N 0.086 114.670 114.554 0.051 0.000 2.746 198 T HA -0.131 4.239 4.350 0.032 0.000 0.267 198 T C 1.506 176.177 174.700 -0.047 0.000 1.039 198 T CA 1.721 63.842 62.100 0.034 0.000 1.142 198 T CB -0.422 68.432 68.868 -0.023 0.000 0.866 198 T HN 0.470 nan 8.240 nan 0.000 0.444 199 D N 0.990 121.300 120.400 -0.150 0.000 2.178 199 D HA 0.048 4.708 4.640 0.032 0.000 0.202 199 D C 2.251 178.292 176.300 -0.433 0.000 0.974 199 D CA 0.958 54.750 54.000 -0.346 0.000 0.841 199 D CB -0.422 40.222 40.800 -0.258 0.000 0.953 199 D HN 0.390 nan 8.370 nan 0.000 0.478 200 A N -0.071 122.604 122.820 -0.243 0.000 1.902 200 A HA -0.169 4.170 4.320 0.032 0.000 0.217 200 A C 2.030 179.415 177.584 -0.332 0.000 1.181 200 A CA 0.989 52.867 52.037 -0.265 0.000 0.623 200 A CB -0.948 17.769 19.000 -0.473 0.000 0.818 200 A HN 0.185 nan 8.150 nan 0.000 0.443 201 F N -0.499 119.320 119.950 -0.217 0.000 2.206 201 F HA -0.107 4.438 4.527 0.030 0.000 0.298 201 F C 2.409 178.082 175.800 -0.211 0.000 1.090 201 F CA 1.332 59.229 58.000 -0.171 0.000 1.323 201 F CB -0.178 38.780 39.000 -0.069 0.000 1.028 201 F HN 0.029 nan 8.300 nan 0.000 0.492 202 V N -0.333 119.512 119.914 -0.116 0.000 2.287 202 V HA -0.335 3.804 4.120 0.032 0.000 0.248 202 V C 2.144 178.055 176.094 -0.305 0.000 1.053 202 V CA 1.938 64.096 62.300 -0.236 0.000 1.027 202 V CB -0.793 30.800 31.823 -0.383 0.000 0.646 202 V HN 0.250 nan 8.190 nan 0.000 0.447 203 F N 0.231 119.968 119.950 -0.354 0.000 2.134 203 F HA -0.170 4.374 4.527 0.028 0.000 0.299 203 F C 2.549 177.984 175.800 -0.607 0.000 1.097 203 F CA 1.569 59.246 58.000 -0.538 0.000 1.264 203 F CB -0.474 37.904 39.000 -1.037 0.000 1.001 203 F HN 0.186 nan 8.300 nan 0.000 0.479 204 N N -0.466 117.921 118.700 -0.522 0.000 2.120 204 N HA -0.243 4.516 4.740 0.032 0.000 0.188 204 N C 1.768 176.945 175.510 -0.555 0.000 1.024 204 N CA 1.491 54.188 53.050 -0.589 0.000 0.852 204 N CB -0.668 37.446 38.487 -0.622 0.000 1.003 204 N HN 0.468 nan 8.380 nan 0.000 0.424 205 H N 0.317 119.151 119.070 -0.392 0.000 2.387 205 H HA -0.105 4.467 4.556 0.027 0.000 0.299 205 H C 2.045 177.299 175.328 -0.124 0.000 1.090 205 H CA 1.288 57.204 56.048 -0.221 0.000 1.332 205 H CB 0.314 30.058 29.762 -0.030 0.000 1.386 205 H HN 0.088 nan 8.280 nan 0.000 0.516 206 Q N 0.164 119.978 119.800 0.023 0.000 2.297 206 Q HA -0.069 4.291 4.340 0.032 0.000 0.204 206 Q C 2.170 178.191 176.000 0.034 0.000 0.962 206 Q CA 1.048 56.870 55.803 0.032 0.000 0.879 206 Q CB 0.019 28.758 28.738 0.002 0.000 0.947 206 Q HN 0.361 nan 8.270 nan 0.000 0.462 207 V N 0.151 120.038 119.914 -0.045 0.000 2.295 207 V HA -0.234 3.905 4.120 0.032 0.000 0.246 207 V C 1.745 177.886 176.094 0.078 0.000 1.049 207 V CA 1.720 64.021 62.300 0.001 0.000 1.024 207 V CB -0.682 31.140 31.823 -0.002 0.000 0.648 207 V HN 0.331 nan 8.190 nan 0.000 0.447 208 F N 0.827 120.796 119.950 0.031 0.000 2.146 208 F HA -0.014 4.527 4.527 0.023 0.000 0.298 208 F C 2.464 178.265 175.800 0.002 0.000 1.096 208 F CA 0.693 58.687 58.000 -0.009 0.000 1.275 208 F CB -1.602 37.486 39.000 0.146 0.000 1.008 208 F HN 0.113 nan 8.300 nan 0.000 0.480 209 A N 0.253 123.252 122.820 0.298 0.000 1.883 209 A HA -0.208 4.132 4.320 0.032 0.000 0.217 209 A C 1.998 179.638 177.584 0.095 0.000 1.186 209 A CA 2.187 54.346 52.037 0.202 0.000 0.624 209 A CB -0.927 18.173 19.000 0.166 0.000 0.822 209 A HN 0.267 nan 8.150 nan 0.000 0.444 210 D N -0.216 120.214 120.400 0.051 0.000 2.144 210 D HA -0.066 4.593 4.640 0.032 0.000 0.200 210 D C 1.859 178.126 176.300 -0.055 0.000 0.978 210 D CA 0.755 54.761 54.000 0.010 0.000 0.833 210 D CB -0.314 40.496 40.800 0.017 0.000 0.961 210 D HN 0.435 nan 8.370 nan 0.000 0.470 211 L N 0.248 121.363 121.223 -0.179 0.000 2.131 211 L HA -0.058 4.301 4.340 0.032 0.000 0.210 211 L C 2.385 179.106 176.870 -0.248 0.000 1.092 211 L CA 1.313 55.905 54.840 -0.412 0.000 0.759 211 L CB -0.382 41.017 42.059 -1.100 0.000 0.903 211 L HN 0.104 nan 8.230 nan 0.000 0.435 212 G N -0.561 108.200 108.800 -0.064 0.000 2.511 212 G HA2 -0.081 3.899 3.960 0.032 0.000 0.217 212 G HA3 -0.081 3.899 3.960 0.032 0.000 0.217 212 G C 0.910 175.881 174.900 0.119 0.000 1.133 212 G CA -0.008 45.205 45.100 0.188 0.000 0.792 212 G HN 0.247 nan 8.290 nan 0.000 0.539 213 K N 0.000 120.439 120.400 0.065 0.000 2.780 213 K HA 0.000 4.339 4.320 0.032 0.000 0.191 213 K CA 0.000 56.318 56.287 0.051 0.000 0.838 213 K CB 0.000 32.523 32.500 0.038 0.000 1.064 213 K HN 0.000 nan 8.250 nan 0.000 0.543