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 2hi1_1_A DATA FIRST_RESID 2 DATA SEQUENCE ETKTVAITXG DPAGIGPEII VKALSEDGLN GAPLVVIGCL ATLKRLQAKG DATA SEQUENCE ITPNVELRAI ERVAEARFAP GIIHVIDEPL AQPEALEAGK VQAQAGDLAY DATA SEQUENCE RCVKRATELA LRGDVQAIAT APLNKEALHL AGHNYPGHTE LLATLTHSRD DATA SEQUENCE YAXVLYTDKL KVIHVSTHIA LRKFLDTLST ARVETVIGIA DTFLKRVGYV DATA SEQUENCE KPRIAVAGVN PHAGENGLFG DEETRILTPA ITDARAKGXD VYGPCPPDTV DATA SEQUENCE FLQAYEGQYD XVVAXYHDQG HIPLKLLGXY DGVNITAGLP FIRTSADHGT DATA SEQUENCE AFDIAWTGKA KSESXAVSIK LAXQLA 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 2 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.600 176.600 0.000 0.000 1.382 2 E CA 0.000 56.401 56.400 0.001 0.000 0.976 2 E CB 0.000 29.702 29.700 0.003 0.000 0.812 3 T N 2.151 116.709 114.554 0.007 0.000 2.919 3 T HA 0.314 4.663 4.350 -0.001 0.000 0.302 3 T C -0.373 174.327 174.700 0.001 0.000 1.031 3 T CA 0.301 62.405 62.100 0.007 0.000 1.127 3 T CB 0.214 69.101 68.868 0.031 0.000 0.952 3 T HN -0.005 nan 8.240 nan 0.000 0.540 4 K N 3.347 123.735 120.400 -0.019 0.000 2.244 4 K HA 0.520 4.839 4.320 -0.001 0.000 0.260 4 K C -0.606 175.963 176.600 -0.051 0.000 0.951 4 K CA -0.698 55.572 56.287 -0.027 0.000 0.826 4 K CB 1.938 34.418 32.500 -0.032 0.000 1.108 4 K HN 0.511 nan 8.250 nan 0.000 0.433 5 T N 1.460 115.992 114.554 -0.038 0.000 2.841 5 T HA 0.360 4.709 4.350 -0.001 0.000 0.283 5 T C -0.675 173.993 174.700 -0.053 0.000 1.000 5 T CA -0.707 61.361 62.100 -0.054 0.000 0.977 5 T CB 1.506 70.385 68.868 0.017 0.000 0.979 5 T HN 0.136 nan 8.240 nan 0.000 0.446 6 V N 2.401 122.273 119.914 -0.069 0.000 2.435 6 V HA 0.727 4.847 4.120 -0.001 0.000 0.290 6 V C 0.353 176.421 176.094 -0.044 0.000 1.030 6 V CA -0.974 61.293 62.300 -0.055 0.000 0.881 6 V CB 1.404 33.196 31.823 -0.052 0.000 0.983 6 V HN 1.092 nan 8.190 nan 0.000 0.445 7 A N 6.110 128.897 122.820 -0.056 0.000 2.309 7 A HA 0.816 5.136 4.320 -0.001 0.000 0.298 7 A C -0.499 177.067 177.584 -0.029 0.000 1.165 7 A CA -0.366 51.643 52.037 -0.046 0.000 0.821 7 A CB 0.179 19.126 19.000 -0.089 0.000 1.102 7 A HN 0.775 nan 8.150 nan 0.000 0.500 8 I N 2.622 123.189 120.570 -0.006 0.000 2.362 8 I HA 0.335 4.504 4.170 -0.001 0.000 0.289 8 I C 0.839 176.966 176.117 0.017 0.000 0.994 8 I CA -0.388 60.918 61.300 0.009 0.000 1.158 8 I CB 2.019 40.031 38.000 0.019 0.000 1.315 8 I HN 0.798 nan 8.210 nan 0.000 0.451 12 D N 1.669 122.132 120.400 0.104 0.000 2.339 12 D HA 0.296 4.935 4.640 -0.001 0.000 0.256 12 D C -1.043 175.382 176.300 0.209 0.000 1.214 12 D CA -1.535 52.563 54.000 0.164 0.000 0.877 12 D CB 1.917 42.858 40.800 0.234 0.000 1.111 12 D HN 0.032 nan 8.370 nan 0.000 0.478 13 P HA -0.046 nan 4.420 nan 0.000 0.230 13 P C 0.811 178.322 177.300 0.352 0.000 1.158 13 P CA 0.346 63.594 63.100 0.246 0.000 0.769 13 P CB 0.306 32.127 31.700 0.201 0.000 0.807 14 A N -0.075 122.832 122.820 0.145 0.000 2.119 14 A HA 0.276 4.596 4.320 -0.001 0.000 0.216 14 A C 1.566 179.033 177.584 -0.195 0.000 1.152 14 A CA 0.843 52.752 52.037 -0.214 0.000 0.708 14 A CB -1.051 17.637 19.000 -0.521 0.000 0.805 14 A HN 0.322 nan 8.150 nan 0.000 0.460 15 G N -0.364 108.603 108.800 0.278 0.000 2.574 15 G HA2 0.391 4.351 3.960 -0.001 0.000 0.248 15 G HA3 0.391 4.351 3.960 -0.001 0.000 0.248 15 G C 0.855 175.959 174.900 0.341 0.000 1.422 15 G CA 0.065 45.426 45.100 0.436 0.000 1.051 15 G HN 0.598 nan 8.290 nan 0.000 0.560 16 I N -1.870 118.854 120.570 0.257 0.000 3.578 16 I HA 0.263 4.433 4.170 -0.001 0.000 0.295 16 I C 2.104 178.314 176.117 0.155 0.000 1.280 16 I CA 0.596 62.012 61.300 0.193 0.000 1.347 16 I CB -0.164 37.885 38.000 0.083 0.000 1.051 16 I HN 0.444 nan 8.210 nan 0.000 0.460 17 G N 2.974 111.878 108.800 0.173 0.000 2.631 17 G HA2 -0.220 3.740 3.960 -0.001 0.000 0.219 17 G HA3 -0.220 3.740 3.960 -0.001 0.000 0.219 17 G C -0.389 174.575 174.900 0.107 0.000 1.214 17 G CA 1.541 46.727 45.100 0.144 0.000 0.785 17 G HN 0.360 nan 8.290 nan 0.000 0.596 18 P HA -0.137 nan 4.420 nan 0.000 0.215 18 P C 1.863 179.170 177.300 0.011 0.000 1.163 18 P CA 1.985 65.111 63.100 0.043 0.000 0.894 18 P CB -0.224 31.486 31.700 0.016 0.000 0.791 19 E N 0.256 120.465 120.200 0.014 0.000 2.106 19 E HA -0.146 4.204 4.350 -0.001 0.000 0.192 19 E C 2.045 178.651 176.600 0.010 0.000 0.984 19 E CA 1.186 57.580 56.400 -0.010 0.000 0.806 19 E CB -1.108 28.589 29.700 -0.006 0.000 0.750 19 E HN 0.326 nan 8.360 nan 0.000 0.458 20 I N -1.038 119.553 120.570 0.034 0.000 2.439 20 I HA -0.088 4.081 4.170 -0.001 0.000 0.251 20 I C 2.308 178.448 176.117 0.039 0.000 1.139 20 I CA 0.707 62.029 61.300 0.036 0.000 1.438 20 I CB -0.304 37.723 38.000 0.046 0.000 1.085 20 I HN -0.032 nan 8.210 nan 0.000 0.427 21 I N 1.252 121.847 120.570 0.041 0.000 2.163 21 I HA -0.193 3.976 4.170 -0.001 0.000 0.240 21 I C 2.658 178.785 176.117 0.016 0.000 1.081 21 I CA 1.232 62.551 61.300 0.033 0.000 1.353 21 I CB -0.394 37.628 38.000 0.036 0.000 1.054 21 I HN 0.072 nan 8.210 nan 0.000 0.407 22 V N 0.772 120.689 119.914 0.005 0.000 2.295 22 V HA -0.301 3.819 4.120 -0.001 0.000 0.246 22 V C 2.453 178.545 176.094 -0.004 0.000 1.049 22 V CA 1.868 64.164 62.300 -0.006 0.000 1.024 22 V CB -0.729 31.079 31.823 -0.025 0.000 0.648 22 V HN 0.361 nan 8.190 nan 0.000 0.447 23 K N 0.138 120.537 120.400 -0.002 0.000 2.063 23 K HA -0.184 4.136 4.320 -0.001 0.000 0.208 23 K C 2.284 178.887 176.600 0.005 0.000 1.048 23 K CA 1.638 57.925 56.287 -0.000 0.000 0.928 23 K CB -0.440 32.062 32.500 0.002 0.000 0.713 23 K HN 0.492 nan 8.250 nan 0.000 0.442 24 A N 0.635 123.462 122.820 0.011 0.000 1.930 24 A HA -0.112 4.208 4.320 -0.001 0.000 0.217 24 A C 1.894 179.482 177.584 0.007 0.000 1.175 24 A CA 1.176 53.221 52.037 0.013 0.000 0.627 24 A CB -0.322 18.691 19.000 0.022 0.000 0.815 24 A HN 0.128 nan 8.150 nan 0.000 0.443 25 L N 0.689 121.917 121.223 0.007 0.000 2.465 25 L HA -0.056 4.283 4.340 -0.001 0.000 0.224 25 L C 2.663 179.536 176.870 0.004 0.000 1.145 25 L CA 1.776 56.620 54.840 0.006 0.000 0.834 25 L CB -0.409 41.657 42.059 0.011 0.000 0.944 25 L HN 0.572 nan 8.230 nan 0.000 0.451 26 S N -1.999 113.702 115.700 0.002 0.000 2.489 26 S HA -0.002 4.467 4.470 -0.001 0.000 0.228 26 S C 0.779 175.379 174.600 0.001 0.000 0.995 26 S CA -0.142 58.058 58.200 0.001 0.000 0.934 26 S CB -0.356 62.843 63.200 -0.002 0.000 0.771 26 S HN 0.448 nan 8.310 nan 0.000 0.522 27 E N 2.140 122.341 120.200 0.001 0.000 2.373 27 E HA 0.151 4.501 4.350 -0.001 0.000 0.267 27 E C -0.881 175.719 176.600 -0.001 0.000 1.032 27 E CA -0.514 55.887 56.400 0.001 0.000 0.889 27 E CB 0.335 30.036 29.700 0.002 0.000 0.984 27 E HN 0.357 nan 8.360 nan 0.000 0.425 28 D N 1.295 121.695 120.400 -0.000 0.000 2.533 28 D HA 0.090 4.730 4.640 -0.001 0.000 0.236 28 D C 1.163 177.460 176.300 -0.005 0.000 1.137 28 D CA 1.365 55.364 54.000 -0.001 0.000 0.867 28 D CB 0.782 41.582 40.800 0.000 0.000 1.170 28 D HN 0.743 nan 8.370 nan 0.000 0.474 29 G N 1.423 110.217 108.800 -0.010 0.000 2.234 29 G HA2 -0.273 3.687 3.960 -0.001 0.000 0.235 29 G HA3 -0.273 3.687 3.960 -0.001 0.000 0.235 29 G C 0.908 175.792 174.900 -0.026 0.000 0.997 29 G CA 0.240 45.329 45.100 -0.017 0.000 0.623 29 G HN 0.485 nan 8.290 nan 0.000 0.514 30 L N -0.034 121.177 121.223 -0.021 0.000 2.500 30 L HA 0.299 4.639 4.340 -0.001 0.000 0.219 30 L C 1.108 177.966 176.870 -0.020 0.000 1.057 30 L CA 0.070 54.894 54.840 -0.026 0.000 0.854 30 L CB -0.038 42.011 42.059 -0.015 0.000 1.078 30 L HN 0.200 nan 8.230 nan 0.000 0.480 31 N N 1.337 120.033 118.700 -0.007 0.000 2.440 31 N HA 0.106 4.845 4.740 -0.001 0.000 0.265 31 N C 0.984 176.503 175.510 0.015 0.000 1.239 31 N CA 1.173 54.227 53.050 0.007 0.000 0.909 31 N CB 0.691 39.183 38.487 0.009 0.000 1.066 31 N HN 0.334 nan 8.380 nan 0.000 0.474 32 G N 1.729 110.555 108.800 0.043 0.000 2.179 32 G HA2 -0.183 3.777 3.960 -0.001 0.000 0.257 32 G HA3 -0.183 3.777 3.960 -0.001 0.000 0.257 32 G C 0.251 175.157 174.900 0.010 0.000 1.010 32 G CA 0.449 45.599 45.100 0.084 0.000 0.736 32 G HN 0.921 nan 8.290 nan 0.000 0.513 33 A N -0.157 122.607 122.820 -0.092 0.000 2.271 33 A HA 0.769 5.089 4.320 -0.001 0.000 0.288 33 A C -1.757 175.439 177.584 -0.646 0.000 1.094 33 A CA -1.314 50.574 52.037 -0.249 0.000 0.828 33 A CB 0.620 19.520 19.000 -0.168 0.000 1.091 33 A HN 0.088 nan 8.150 nan 0.000 0.493 34 P HA 0.266 nan 4.420 nan 0.000 0.252 34 P C -1.272 175.608 177.300 -0.699 0.000 1.635 34 P CA 0.826 63.096 63.100 -1.383 0.000 1.206 34 P CB -0.435 30.866 31.700 -0.664 0.000 1.911 35 L N 1.626 122.519 121.223 -0.550 0.000 2.422 35 L HA 0.627 4.967 4.340 -0.001 0.000 0.264 35 L C -0.475 176.462 176.870 0.112 0.000 0.984 35 L CA -1.156 53.610 54.840 -0.124 0.000 0.819 35 L CB 2.677 44.690 42.059 -0.077 0.000 1.330 35 L HN -0.204 nan 8.230 nan 0.000 0.410 36 V N 2.535 122.509 119.914 0.100 0.000 2.577 36 V HA 0.383 4.502 4.120 -0.001 0.000 0.303 36 V C -0.248 175.891 176.094 0.075 0.000 1.042 36 V CA -0.679 61.704 62.300 0.139 0.000 0.872 36 V CB 2.492 34.388 31.823 0.122 0.000 0.998 36 V HN 0.422 nan 8.190 nan 0.000 0.423 37 V N 6.320 126.282 119.914 0.081 0.000 2.461 37 V HA 0.412 4.531 4.120 -0.001 0.000 0.275 37 V C -0.003 176.113 176.094 0.036 0.000 1.047 37 V CA -0.167 62.162 62.300 0.048 0.000 0.955 37 V CB 1.397 33.246 31.823 0.043 0.000 0.988 37 V HN 0.660 nan 8.190 nan 0.000 0.471 38 I N 5.080 125.661 120.570 0.019 0.000 2.307 38 I HA 0.754 4.924 4.170 -0.001 0.000 0.289 38 I C 0.711 176.836 176.117 0.012 0.000 1.021 38 I CA 0.434 61.738 61.300 0.008 0.000 1.224 38 I CB 1.122 39.114 38.000 -0.014 0.000 1.376 38 I HN 0.823 nan 8.210 nan 0.000 0.470 39 G N 3.946 112.756 108.800 0.016 0.000 2.340 39 G HA2 0.165 4.125 3.960 -0.001 0.000 0.299 39 G HA3 0.165 4.125 3.960 -0.001 0.000 0.299 39 G C -1.789 173.124 174.900 0.022 0.000 1.291 39 G CA -0.617 44.496 45.100 0.022 0.000 0.841 39 G HN 0.488 nan 8.290 nan 0.000 0.500 40 C N 1.554 120.870 119.300 0.026 0.000 2.416 40 C HA 0.474 4.934 4.460 -0.001 0.000 0.355 40 C C 2.194 177.190 174.990 0.009 0.000 1.211 40 C CA -0.400 58.632 59.018 0.023 0.000 1.699 40 C CB -1.165 26.596 27.740 0.036 0.000 2.310 40 C HN 0.799 nan 8.230 nan 0.000 0.539 41 L N 6.700 127.925 121.223 0.005 0.000 2.042 41 L HA -0.010 4.330 4.340 -0.001 0.000 0.210 41 L C 2.449 179.310 176.870 -0.015 0.000 1.076 41 L CA 2.706 57.542 54.840 -0.007 0.000 0.749 41 L CB -0.705 41.351 42.059 -0.005 0.000 0.893 41 L HN 0.779 nan 8.230 nan 0.000 0.432 42 A N -1.779 121.036 122.820 -0.008 0.000 1.940 42 A HA -0.213 4.107 4.320 -0.001 0.000 0.219 42 A C 2.274 179.843 177.584 -0.025 0.000 1.176 42 A CA 2.319 54.348 52.037 -0.012 0.000 0.631 42 A CB -1.177 17.824 19.000 0.000 0.000 0.814 42 A HN 0.521 nan 8.150 nan 0.000 0.446 43 T N 0.434 114.976 114.554 -0.019 0.000 2.777 43 T HA -0.056 4.294 4.350 -0.001 0.000 0.266 43 T C 1.795 176.437 174.700 -0.096 0.000 1.040 43 T CA 1.431 63.507 62.100 -0.040 0.000 1.141 43 T CB -0.375 68.498 68.868 0.008 0.000 0.868 43 T HN 0.381 nan 8.240 nan 0.000 0.444 44 L N 0.510 121.691 121.223 -0.070 0.000 2.083 44 L HA -0.096 4.244 4.340 -0.001 0.000 0.209 44 L C 2.613 179.427 176.870 -0.094 0.000 1.083 44 L CA 1.354 56.143 54.840 -0.085 0.000 0.752 44 L CB -0.484 41.544 42.059 -0.052 0.000 0.899 44 L HN 0.212 nan 8.230 nan 0.000 0.433 45 K N -0.261 120.095 120.400 -0.073 0.000 2.097 45 K HA -0.182 4.137 4.320 -0.001 0.000 0.205 45 K C 2.275 178.821 176.600 -0.090 0.000 1.050 45 K CA 1.085 57.330 56.287 -0.070 0.000 0.938 45 K CB -0.131 32.340 32.500 -0.049 0.000 0.718 45 K HN 0.188 nan 8.250 nan 0.000 0.442 46 R N 1.011 121.447 120.500 -0.108 0.000 2.090 46 R HA -0.001 4.339 4.340 -0.001 0.000 0.228 46 R C 2.122 178.298 176.300 -0.206 0.000 1.110 46 R CA 0.762 56.786 56.100 -0.128 0.000 0.973 46 R CB -0.007 30.226 30.300 -0.112 0.000 0.869 46 R HN 0.107 nan 8.270 nan 0.000 0.440 47 L N 0.080 121.135 121.223 -0.280 0.000 2.156 47 L HA -0.092 4.247 4.340 -0.001 0.000 0.208 47 L C 2.621 179.355 176.870 -0.227 0.000 1.095 47 L CA 1.021 55.639 54.840 -0.371 0.000 0.770 47 L CB -0.368 41.404 42.059 -0.479 0.000 0.914 47 L HN 0.319 nan 8.230 nan 0.000 0.439 48 Q N 0.325 120.030 119.800 -0.158 0.000 2.119 48 Q HA -0.181 4.159 4.340 -0.001 0.000 0.201 48 Q C 2.285 178.231 176.000 -0.090 0.000 0.972 48 Q CA 1.596 57.335 55.803 -0.107 0.000 0.847 48 Q CB -0.010 28.678 28.738 -0.083 0.000 0.903 48 Q HN 0.512 nan 8.270 nan 0.000 0.433 49 A N 0.617 123.383 122.820 -0.090 0.000 2.014 49 A HA -0.113 4.206 4.320 -0.001 0.000 0.218 49 A C 1.701 179.248 177.584 -0.062 0.000 1.163 49 A CA 1.132 53.130 52.037 -0.066 0.000 0.652 49 A CB -0.135 18.831 19.000 -0.057 0.000 0.808 49 A HN 0.264 nan 8.150 nan 0.000 0.449 50 K N -1.368 118.980 120.400 -0.087 0.000 2.459 50 K HA 0.193 4.513 4.320 -0.001 0.000 0.193 50 K C 1.129 177.694 176.600 -0.059 0.000 1.030 50 K CA 0.484 56.730 56.287 -0.069 0.000 1.026 50 K CB -0.037 32.406 32.500 -0.096 0.000 0.809 50 K HN 0.622 nan 8.250 nan 0.000 0.504 51 G N 1.253 110.012 108.800 -0.069 0.000 2.179 51 G HA2 -0.292 3.667 3.960 -0.001 0.000 0.260 51 G HA3 -0.292 3.667 3.960 -0.001 0.000 0.260 51 G C 0.779 175.646 174.900 -0.056 0.000 0.977 51 G CA 0.335 45.404 45.100 -0.052 0.000 0.641 51 G HN 0.225 nan 8.290 nan 0.000 0.533 52 I N 0.919 121.437 120.570 -0.087 0.000 2.060 52 I HA -0.039 4.131 4.170 -0.001 0.000 0.233 52 I C 1.998 178.064 176.117 -0.085 0.000 1.054 52 I CA 1.700 62.945 61.300 -0.090 0.000 1.318 52 I CB -0.713 37.181 38.000 -0.176 0.000 1.054 52 I HN 0.185 nan 8.210 nan 0.000 0.395 53 T N 3.658 118.140 114.554 -0.121 0.000 2.934 53 T HA 0.071 4.421 4.350 -0.001 0.000 0.306 53 T C -2.119 172.542 174.700 -0.065 0.000 1.042 53 T CA -0.697 61.347 62.100 -0.093 0.000 1.145 53 T CB 0.378 69.176 68.868 -0.118 0.000 0.982 53 T HN 0.145 nan 8.240 nan 0.000 0.544 54 P HA 0.111 nan 4.420 nan 0.000 0.278 54 P C -0.175 177.102 177.300 -0.037 0.000 1.266 54 P CA -0.816 62.263 63.100 -0.036 0.000 0.807 54 P CB 0.560 32.245 31.700 -0.024 0.000 1.094 55 N N -0.327 118.354 118.700 -0.031 0.000 2.454 55 N HA 0.194 4.934 4.740 -0.001 0.000 0.260 55 N C -1.150 174.343 175.510 -0.028 0.000 1.218 55 N CA 0.306 53.337 53.050 -0.031 0.000 0.904 55 N CB 0.232 38.704 38.487 -0.025 0.000 1.065 55 N HN 0.189 nan 8.380 nan 0.000 0.462 56 V N 2.669 122.563 119.914 -0.033 0.000 3.108 56 V HA 0.133 4.252 4.120 -0.001 0.000 0.287 56 V C -1.188 174.880 176.094 -0.042 0.000 1.436 56 V CA -0.877 61.404 62.300 -0.033 0.000 1.001 56 V CB 2.022 33.827 31.823 -0.031 0.000 1.141 56 V HN 0.776 nan 8.190 nan 0.000 0.443 57 E N 4.653 124.824 120.200 -0.048 0.000 2.223 57 E HA 0.463 4.812 4.350 -0.001 0.000 0.282 57 E C -1.280 175.266 176.600 -0.089 0.000 1.046 57 E CA -0.412 55.950 56.400 -0.063 0.000 0.857 57 E CB 0.858 30.520 29.700 -0.064 0.000 1.055 57 E HN 0.585 nan 8.360 nan 0.000 0.409 58 L N 5.390 126.563 121.223 -0.084 0.000 2.282 58 L HA 0.498 4.837 4.340 -0.001 0.000 0.288 58 L C 0.270 177.077 176.870 -0.105 0.000 1.033 58 L CA -0.544 54.241 54.840 -0.092 0.000 0.807 58 L CB 1.357 43.380 42.059 -0.060 0.000 1.209 58 L HN 0.401 nan 8.230 nan 0.000 0.423 59 R N 2.408 122.815 120.500 -0.155 0.000 2.439 59 R HA 0.638 4.978 4.340 -0.001 0.000 0.310 59 R C -0.502 175.770 176.300 -0.046 0.000 0.955 59 R CA -0.637 55.386 56.100 -0.129 0.000 0.853 59 R CB 2.112 32.271 30.300 -0.236 0.000 1.171 59 R HN 0.746 nan 8.270 nan 0.000 0.449 60 A N 4.848 127.660 122.820 -0.013 0.000 2.388 60 A HA 0.508 4.828 4.320 -0.001 0.000 0.257 60 A C 0.221 177.826 177.584 0.035 0.000 1.095 60 A CA -0.318 51.727 52.037 0.013 0.000 0.791 60 A CB 0.169 19.172 19.000 0.004 0.000 1.029 60 A HN 0.795 nan 8.150 nan 0.000 0.489 61 I N -1.760 118.836 120.570 0.043 0.000 2.769 61 I HA 0.516 4.686 4.170 -0.001 0.000 0.298 61 I C 0.004 176.129 176.117 0.013 0.000 1.128 61 I CA -0.650 60.668 61.300 0.030 0.000 1.031 61 I CB 2.245 40.264 38.000 0.031 0.000 1.235 61 I HN 0.698 nan 8.210 nan 0.000 0.423 62 E N 2.299 122.499 120.200 -0.000 0.000 2.340 62 E HA 0.230 4.579 4.350 -0.001 0.000 0.194 62 E C -0.146 176.449 176.600 -0.008 0.000 0.996 62 E CA 0.315 56.714 56.400 -0.002 0.000 0.869 62 E CB 0.612 30.309 29.700 -0.004 0.000 0.835 62 E HN 0.509 nan 8.360 nan 0.000 0.493 63 R N -0.177 120.313 120.500 -0.017 0.000 2.673 63 R HA 0.252 4.591 4.340 -0.001 0.000 0.281 63 R C 0.738 177.016 176.300 -0.037 0.000 0.991 63 R CA -0.421 55.665 56.100 -0.024 0.000 0.896 63 R CB 1.915 32.199 30.300 -0.027 0.000 1.201 63 R HN -0.133 nan 8.270 nan 0.000 0.457 64 V N 1.614 121.510 119.914 -0.031 0.000 2.332 64 V HA -0.274 3.845 4.120 -0.001 0.000 0.248 64 V C 2.164 178.211 176.094 -0.079 0.000 1.055 64 V CA 2.608 64.889 62.300 -0.031 0.000 1.038 64 V CB -0.520 31.303 31.823 0.000 0.000 0.651 64 V HN 0.984 nan 8.190 nan 0.000 0.450 65 A N -0.626 122.153 122.820 -0.069 0.000 2.125 65 A HA -0.221 4.099 4.320 -0.001 0.000 0.219 65 A C 2.062 179.556 177.584 -0.149 0.000 1.156 65 A CA 1.605 53.587 52.037 -0.091 0.000 0.671 65 A CB -0.450 18.517 19.000 -0.055 0.000 0.794 65 A HN 0.668 nan 8.150 nan 0.000 0.459 66 E N -0.002 120.111 120.200 -0.146 0.000 2.427 66 E HA 0.207 4.556 4.350 -0.001 0.000 0.196 66 E C 0.850 177.300 176.600 -0.250 0.000 1.028 66 E CA 0.055 56.367 56.400 -0.148 0.000 0.864 66 E CB -0.119 29.531 29.700 -0.083 0.000 0.813 66 E HN 0.630 nan 8.360 nan 0.000 0.514 67 A N 1.851 124.400 122.820 -0.452 0.000 2.498 67 A HA 0.121 4.441 4.320 -0.001 0.000 0.239 67 A C 0.125 177.163 177.584 -0.909 0.000 1.068 67 A CA 0.119 51.582 52.037 -0.956 0.000 0.766 67 A CB 0.335 18.439 19.000 -1.492 0.000 1.003 67 A HN 0.036 nan 8.150 nan 0.000 0.497 68 R N 2.297 122.348 120.500 -0.748 0.000 2.363 68 R HA 0.257 4.596 4.340 -0.001 0.000 0.297 68 R C -1.620 174.560 176.300 -0.200 0.000 1.208 68 R CA -0.231 55.650 56.100 -0.365 0.000 1.121 68 R CB 0.172 30.425 30.300 -0.078 0.000 1.124 68 R HN 0.566 nan 8.270 nan 0.000 0.561 69 F N 1.579 121.507 119.950 -0.038 0.000 2.484 69 F HA 0.438 4.965 4.527 -0.001 0.000 0.360 69 F C 0.924 176.778 175.800 0.090 0.000 1.101 69 F CA -0.204 57.838 58.000 0.070 0.000 1.251 69 F CB 0.797 39.794 39.000 -0.005 0.000 1.132 69 F HN 0.464 nan 8.300 nan 0.000 0.570 70 A N 4.087 127.092 122.820 0.309 0.000 2.577 70 A HA 0.650 4.969 4.320 -0.001 0.000 0.297 70 A C -3.032 174.626 177.584 0.124 0.000 1.060 70 A CA -1.736 50.399 52.037 0.163 0.000 0.697 70 A CB 1.022 20.090 19.000 0.113 0.000 1.281 70 A HN 0.404 nan 8.150 nan 0.000 0.402 71 P HA 0.323 nan 4.420 nan 0.000 0.264 71 P C 1.126 178.447 177.300 0.036 0.000 1.183 71 P CA 2.284 65.414 63.100 0.050 0.000 0.763 71 P CB 0.617 32.337 31.700 0.033 0.000 0.807 72 G N 1.992 110.807 108.800 0.024 0.000 2.176 72 G HA2 -0.225 3.734 3.960 -0.001 0.000 0.253 72 G HA3 -0.225 3.734 3.960 -0.001 0.000 0.253 72 G C -0.021 174.871 174.900 -0.013 0.000 0.979 72 G CA -0.288 44.815 45.100 0.004 0.000 0.641 72 G HN 0.487 nan 8.290 nan 0.000 0.530 73 I N 1.111 121.676 120.570 -0.008 0.000 2.436 73 I HA 0.540 4.710 4.170 -0.001 0.000 0.289 73 I C 0.128 176.206 176.117 -0.066 0.000 1.010 73 I CA -1.099 60.152 61.300 -0.082 0.000 1.098 73 I CB 1.841 39.761 38.000 -0.134 0.000 1.266 73 I HN -0.042 nan 8.210 nan 0.000 0.434 74 I N 5.309 125.815 120.570 -0.107 0.000 2.354 74 I HA 0.312 4.481 4.170 -0.001 0.000 0.292 74 I C -0.562 175.472 176.117 -0.138 0.000 0.989 74 I CA -0.676 60.605 61.300 -0.032 0.000 1.188 74 I CB 1.064 39.061 38.000 -0.005 0.000 1.342 74 I HN 0.510 nan 8.210 nan 0.000 0.457 75 H N 4.454 123.574 119.070 0.083 0.000 2.502 75 H HA 0.531 5.086 4.556 -0.001 0.000 0.327 75 H C -0.667 174.688 175.328 0.045 0.000 1.099 75 H CA -0.393 55.688 56.048 0.055 0.000 1.323 75 H CB 1.427 31.226 29.762 0.061 0.000 1.450 75 H HN 0.205 nan 8.280 nan 0.000 0.502 76 V N 4.580 124.562 119.914 0.113 0.000 2.577 76 V HA 0.178 4.298 4.120 -0.001 0.000 0.303 76 V C -0.186 175.939 176.094 0.051 0.000 1.042 76 V CA -0.766 61.572 62.300 0.063 0.000 0.872 76 V CB 1.856 33.693 31.823 0.024 0.000 0.998 76 V HN 0.685 nan 8.190 nan 0.000 0.423 77 I N 3.234 123.828 120.570 0.040 0.000 2.308 77 I HA 0.181 4.350 4.170 -0.001 0.000 0.293 77 I C 0.225 176.352 176.117 0.016 0.000 1.078 77 I CA 0.060 61.373 61.300 0.023 0.000 1.292 77 I CB 0.908 38.915 38.000 0.012 0.000 1.423 77 I HN 0.648 nan 8.210 nan 0.000 0.493 78 D N 6.979 127.388 120.400 0.015 0.000 2.398 78 D HA 0.005 4.645 4.640 -0.001 0.000 0.250 78 D C 0.103 176.412 176.300 0.015 0.000 1.287 78 D CA 0.223 54.231 54.000 0.014 0.000 0.992 78 D CB 0.417 41.224 40.800 0.011 0.000 1.071 78 D HN 0.266 nan 8.370 nan 0.000 0.514 79 E N 4.626 124.835 120.200 0.016 0.000 2.089 79 E HA 0.246 4.596 4.350 -0.001 0.000 0.284 79 E C -2.233 174.384 176.600 0.030 0.000 1.023 79 E CA -2.066 54.347 56.400 0.021 0.000 0.819 79 E CB 1.289 30.998 29.700 0.015 0.000 1.076 79 E HN 0.382 nan 8.360 nan 0.000 0.396 80 P HA 0.140 nan 4.420 nan 0.000 0.284 80 P C -0.153 177.175 177.300 0.047 0.000 1.253 80 P CA -0.803 62.319 63.100 0.036 0.000 0.800 80 P CB 0.748 32.467 31.700 0.031 0.000 0.961 81 L N 2.886 124.138 121.223 0.049 0.000 2.426 81 L HA 0.291 4.631 4.340 -0.001 0.000 0.271 81 L C 1.600 178.501 176.870 0.051 0.000 1.169 81 L CA 0.278 55.153 54.840 0.059 0.000 0.836 81 L CB 0.062 42.161 42.059 0.066 0.000 1.112 81 L HN 0.558 nan 8.230 nan 0.000 0.465 82 A N 3.493 126.345 122.820 0.053 0.000 1.902 82 A HA -0.077 4.243 4.320 -0.001 0.000 0.217 82 A C 0.845 178.451 177.584 0.037 0.000 1.181 82 A CA 1.302 53.366 52.037 0.044 0.000 0.623 82 A CB -0.207 18.819 19.000 0.044 0.000 0.818 82 A HN 0.708 nan 8.150 nan 0.000 0.443 83 Q N -1.587 118.237 119.800 0.039 0.000 3.090 83 Q HA 0.230 4.570 4.340 -0.001 0.000 0.241 83 Q C -2.309 173.718 176.000 0.045 0.000 0.958 83 Q CA -1.583 54.242 55.803 0.036 0.000 0.715 83 Q CB 1.532 30.287 28.738 0.029 0.000 1.298 83 Q HN 0.234 nan 8.270 nan 0.000 0.468 84 P HA -0.187 nan 4.420 nan 0.000 0.216 84 P C 0.767 178.107 177.300 0.066 0.000 1.150 84 P CA 1.387 64.520 63.100 0.056 0.000 0.843 84 P CB 0.468 32.189 31.700 0.035 0.000 0.787 85 E N -1.035 119.194 120.200 0.049 0.000 2.338 85 E HA -0.047 4.303 4.350 -0.001 0.000 0.197 85 E C 1.660 178.295 176.600 0.059 0.000 1.007 85 E CA 0.747 57.177 56.400 0.050 0.000 0.849 85 E CB -0.268 29.451 29.700 0.032 0.000 0.774 85 E HN 0.210 nan 8.360 nan 0.000 0.506 86 A N 0.644 123.496 122.820 0.054 0.000 2.308 86 A HA 0.090 4.410 4.320 -0.001 0.000 0.217 86 A C 0.781 178.388 177.584 0.037 0.000 1.216 86 A CA -0.308 51.752 52.037 0.038 0.000 0.864 86 A CB 0.110 19.124 19.000 0.023 0.000 0.902 86 A HN 0.132 nan 8.150 nan 0.000 0.499 87 L N 1.576 122.849 121.223 0.083 0.000 2.462 87 L HA 0.229 4.569 4.340 -0.001 0.000 0.272 87 L C -0.285 176.583 176.870 -0.005 0.000 1.166 87 L CA 0.372 55.259 54.840 0.078 0.000 0.880 87 L CB 0.284 42.483 42.059 0.234 0.000 1.142 87 L HN 0.335 nan 8.230 nan 0.000 0.473 88 E N 4.172 124.247 120.200 -0.207 0.000 2.191 88 E HA 0.612 4.962 4.350 -0.001 0.000 0.278 88 E C -0.340 175.781 176.600 -0.799 0.000 0.972 88 E CA -0.828 55.346 56.400 -0.376 0.000 0.804 88 E CB 1.222 30.763 29.700 -0.265 0.000 1.110 88 E HN 0.816 nan 8.360 nan 0.000 0.394 89 A N 2.137 124.245 122.820 -1.186 0.000 2.540 89 A HA 0.393 4.713 4.320 -0.001 0.000 0.239 89 A C 1.290 178.337 177.584 -0.895 0.000 1.061 89 A CA 0.531 51.659 52.037 -1.516 0.000 0.758 89 A CB -0.535 17.745 19.000 -1.200 0.000 0.991 89 A HN 0.925 nan 8.150 nan 0.000 0.502 90 G N 1.300 109.523 108.800 -0.961 0.000 2.296 90 G HA2 -0.229 3.731 3.960 -0.001 0.000 0.282 90 G HA3 -0.229 3.731 3.960 -0.001 0.000 0.282 90 G C 0.127 174.478 174.900 -0.915 0.000 1.014 90 G CA 0.964 45.513 45.100 -0.917 0.000 0.812 90 G HN 0.735 nan 8.290 nan 0.000 0.508 91 K N -0.623 119.222 120.400 -0.925 0.000 2.281 91 K HA 0.648 4.967 4.320 -0.001 0.000 0.242 91 K C 0.200 176.536 176.600 -0.440 0.000 0.971 91 K CA -1.213 54.766 56.287 -0.514 0.000 0.834 91 K CB 1.920 34.244 32.500 -0.294 0.000 1.181 91 K HN 0.037 nan 8.250 nan 0.000 0.435 92 V N 3.011 122.894 119.914 -0.052 0.000 2.439 92 V HA 0.092 4.212 4.120 -0.001 0.000 0.271 92 V C -0.149 175.949 176.094 0.007 0.000 1.040 92 V CA 0.040 62.403 62.300 0.104 0.000 1.002 92 V CB 0.061 31.972 31.823 0.148 0.000 1.000 92 V HN 0.546 nan 8.190 nan 0.000 0.477 93 Q N 2.874 122.683 119.800 0.015 0.000 2.305 93 Q HA 0.584 4.924 4.340 -0.001 0.000 0.271 93 Q C 0.715 176.741 176.000 0.043 0.000 1.046 93 Q CA -0.284 55.520 55.803 0.001 0.000 0.798 93 Q CB 2.126 30.840 28.738 -0.040 0.000 1.286 93 Q HN 0.723 nan 8.270 nan 0.000 0.435 94 A N 2.166 125.009 122.820 0.039 0.000 1.902 94 A HA -0.275 4.044 4.320 -0.001 0.000 0.217 94 A C 1.862 179.488 177.584 0.071 0.000 1.181 94 A CA 2.014 54.083 52.037 0.053 0.000 0.623 94 A CB -0.389 18.628 19.000 0.028 0.000 0.818 94 A HN 0.877 nan 8.150 nan 0.000 0.443 95 Q N -0.748 119.086 119.800 0.056 0.000 2.167 95 Q HA 0.116 4.456 4.340 -0.001 0.000 0.202 95 Q C 1.909 177.961 176.000 0.087 0.000 0.970 95 Q CA 1.514 57.358 55.803 0.069 0.000 0.855 95 Q CB -0.484 28.285 28.738 0.052 0.000 0.911 95 Q HN 0.466 nan 8.270 nan 0.000 0.438 96 A N 1.387 124.255 122.820 0.080 0.000 1.930 96 A HA 0.095 4.414 4.320 -0.001 0.000 0.215 96 A C 2.362 180.018 177.584 0.120 0.000 1.176 96 A CA 1.107 53.200 52.037 0.095 0.000 0.632 96 A CB -1.085 17.960 19.000 0.075 0.000 0.819 96 A HN 0.537 nan 8.150 nan 0.000 0.445 97 G N -0.199 108.681 108.800 0.133 0.000 2.408 97 G HA2 -0.241 3.719 3.960 -0.001 0.000 0.217 97 G HA3 -0.241 3.719 3.960 -0.001 0.000 0.217 97 G C 1.266 176.295 174.900 0.215 0.000 1.150 97 G CA 1.365 46.563 45.100 0.163 0.000 0.776 97 G HN 0.547 nan 8.290 nan 0.000 0.542 98 D N -0.036 120.497 120.400 0.222 0.000 2.097 98 D HA -0.108 4.532 4.640 -0.001 0.000 0.195 98 D C 2.346 178.771 176.300 0.208 0.000 0.989 98 D CA 0.703 54.874 54.000 0.284 0.000 0.827 98 D CB -0.241 40.701 40.800 0.238 0.000 0.966 98 D HN 0.137 nan 8.370 nan 0.000 0.456 99 L N 0.649 121.958 121.223 0.143 0.000 1.990 99 L HA -0.122 4.217 4.340 -0.001 0.000 0.213 99 L C 2.263 179.174 176.870 0.069 0.000 1.072 99 L CA 2.371 57.272 54.840 0.101 0.000 0.755 99 L CB -1.130 40.981 42.059 0.087 0.000 0.889 99 L HN 0.110 nan 8.230 nan 0.000 0.432 100 A N -1.247 121.612 122.820 0.066 0.000 1.903 100 A HA -0.360 3.960 4.320 -0.001 0.000 0.219 100 A C 2.342 179.896 177.584 -0.050 0.000 1.191 100 A CA 2.242 54.281 52.037 0.004 0.000 0.638 100 A CB -1.470 17.526 19.000 -0.006 0.000 0.823 100 A HN 0.704 nan 8.150 nan 0.000 0.451 101 Y N 0.376 120.586 120.300 -0.150 0.000 2.165 101 Y HA -0.242 4.308 4.550 -0.000 0.000 0.286 101 Y C 2.501 178.277 175.900 -0.206 0.000 1.155 101 Y CA 2.291 60.223 58.100 -0.279 0.000 1.164 101 Y CB -0.234 37.833 38.460 -0.656 0.000 0.978 101 Y HN 0.257 nan 8.280 nan 0.000 0.513 102 R N -1.129 119.328 120.500 -0.072 0.000 2.115 102 R HA -0.108 4.231 4.340 -0.001 0.000 0.226 102 R C 2.287 178.502 176.300 -0.143 0.000 1.100 102 R CA 1.142 57.188 56.100 -0.090 0.000 0.980 102 R CB -0.676 29.671 30.300 0.079 0.000 0.875 102 R HN 0.399 nan 8.270 nan 0.000 0.445 103 C N -0.363 118.873 119.300 -0.107 0.000 2.453 103 C HA -0.064 4.396 4.460 -0.001 0.000 0.277 103 C C 2.715 177.629 174.990 -0.128 0.000 1.262 103 C CA 0.651 59.618 59.018 -0.086 0.000 1.718 103 C CB -0.743 26.974 27.740 -0.038 0.000 2.031 103 C HN 0.423 nan 8.230 nan 0.000 0.480 104 V N 1.546 121.352 119.914 -0.180 0.000 2.453 104 V HA -0.178 3.942 4.120 -0.001 0.000 0.247 104 V C 2.430 178.382 176.094 -0.238 0.000 1.048 104 V CA 2.478 64.679 62.300 -0.165 0.000 1.049 104 V CB -0.706 31.062 31.823 -0.092 0.000 0.672 104 V HN 0.636 nan 8.190 nan 0.000 0.457 105 K N 0.173 120.336 120.400 -0.395 0.000 2.032 105 K HA -0.288 4.031 4.320 -0.001 0.000 0.209 105 K C 2.423 178.908 176.600 -0.192 0.000 1.048 105 K CA 2.222 58.292 56.287 -0.363 0.000 0.927 105 K CB -0.343 31.844 32.500 -0.521 0.000 0.712 105 K HN 0.450 nan 8.250 nan 0.000 0.441 106 R N 0.466 120.872 120.500 -0.155 0.000 2.081 106 R HA -0.036 4.304 4.340 -0.001 0.000 0.235 106 R C 2.029 178.263 176.300 -0.110 0.000 1.131 106 R CA 1.670 57.711 56.100 -0.099 0.000 0.960 106 R CB -0.673 29.586 30.300 -0.070 0.000 0.856 106 R HN 0.350 nan 8.270 nan 0.000 0.436 107 A N -0.419 122.324 122.820 -0.128 0.000 1.883 107 A HA -0.206 4.113 4.320 -0.001 0.000 0.217 107 A C 2.265 179.697 177.584 -0.253 0.000 1.186 107 A CA 2.314 54.252 52.037 -0.164 0.000 0.624 107 A CB -1.385 17.530 19.000 -0.141 0.000 0.822 107 A HN 0.642 nan 8.150 nan 0.000 0.444 108 T N -2.128 112.302 114.554 -0.207 0.000 2.867 108 T HA -0.113 4.237 4.350 -0.001 0.000 0.268 108 T C 1.569 176.189 174.700 -0.132 0.000 1.057 108 T CA 1.522 63.505 62.100 -0.195 0.000 1.136 108 T CB -0.384 68.490 68.868 0.011 0.000 0.874 108 T HN 0.629 nan 8.240 nan 0.000 0.466 109 E N 1.165 121.306 120.200 -0.098 0.000 2.051 109 E HA -0.005 4.345 4.350 -0.001 0.000 0.192 109 E C 2.264 178.820 176.600 -0.073 0.000 0.991 109 E CA 1.247 57.613 56.400 -0.057 0.000 0.799 109 E CB -0.404 29.271 29.700 -0.042 0.000 0.748 109 E HN 0.467 nan 8.360 nan 0.000 0.449 110 L N 0.769 121.930 121.223 -0.103 0.000 2.042 110 L HA -0.238 4.102 4.340 -0.001 0.000 0.210 110 L C 2.607 179.393 176.870 -0.139 0.000 1.076 110 L CA 1.187 55.964 54.840 -0.105 0.000 0.749 110 L CB -0.552 41.443 42.059 -0.107 0.000 0.893 110 L HN 0.156 nan 8.230 nan 0.000 0.432 111 A N 0.168 122.836 122.820 -0.254 0.000 1.902 111 A HA -0.210 4.110 4.320 -0.001 0.000 0.217 111 A C 2.236 179.758 177.584 -0.103 0.000 1.181 111 A CA 1.783 53.631 52.037 -0.315 0.000 0.623 111 A CB -0.691 17.769 19.000 -0.901 0.000 0.818 111 A HN 0.385 nan 8.150 nan 0.000 0.443 112 L N 0.828 122.024 121.223 -0.045 0.000 2.083 112 L HA -0.133 4.207 4.340 -0.001 0.000 0.209 112 L C 2.123 179.010 176.870 0.028 0.000 1.083 112 L CA 2.433 57.300 54.840 0.045 0.000 0.752 112 L CB -0.424 41.674 42.059 0.066 0.000 0.899 112 L HN 0.518 nan 8.230 nan 0.000 0.433 113 R N -0.674 119.826 120.500 -0.001 0.000 2.356 113 R HA 0.330 4.669 4.340 -0.001 0.000 0.234 113 R C 1.136 177.433 176.300 -0.004 0.000 0.929 113 R CA 0.527 56.628 56.100 0.002 0.000 1.084 113 R CB -0.530 29.770 30.300 -0.000 0.000 1.105 113 R HN 0.390 nan 8.270 nan 0.000 0.515 114 G N 1.760 110.554 108.800 -0.010 0.000 2.160 114 G HA2 -0.252 3.707 3.960 -0.001 0.000 0.251 114 G HA3 -0.252 3.707 3.960 -0.001 0.000 0.251 114 G C 0.085 174.974 174.900 -0.018 0.000 1.008 114 G CA 0.484 45.578 45.100 -0.009 0.000 0.724 114 G HN 0.419 nan 8.290 nan 0.000 0.514 115 D N -0.973 119.408 120.400 -0.031 0.000 2.277 115 D HA 0.173 4.813 4.640 -0.001 0.000 0.208 115 D C 1.118 177.400 176.300 -0.029 0.000 0.962 115 D CA 0.959 54.943 54.000 -0.026 0.000 0.865 115 D CB 0.643 41.425 40.800 -0.031 0.000 0.939 115 D HN 0.384 nan 8.370 nan 0.000 0.510 116 V N 0.363 120.242 119.914 -0.058 0.000 2.925 116 V HA 0.114 4.234 4.120 -0.001 0.000 0.311 116 V C -0.202 175.846 176.094 -0.077 0.000 1.104 116 V CA -0.461 61.797 62.300 -0.072 0.000 0.954 116 V CB 2.551 34.311 31.823 -0.106 0.000 1.022 116 V HN -0.297 nan 8.190 nan 0.000 0.427 117 Q N 2.025 121.796 119.800 -0.048 0.000 2.378 117 Q HA 0.630 4.970 4.340 -0.001 0.000 0.229 117 Q C 0.164 176.182 176.000 0.030 0.000 0.882 117 Q CA 0.889 56.689 55.803 -0.006 0.000 0.936 117 Q CB 1.282 30.021 28.738 0.000 0.000 1.092 117 Q HN 0.885 nan 8.270 nan 0.000 0.535 118 A N -0.263 122.552 122.820 -0.008 0.000 2.609 118 A HA 0.766 5.086 4.320 -0.001 0.000 0.291 118 A C -1.559 176.013 177.584 -0.021 0.000 1.096 118 A CA -0.596 51.472 52.037 0.051 0.000 0.684 118 A CB 1.254 20.282 19.000 0.047 0.000 1.282 118 A HN 0.111 nan 8.150 nan 0.000 0.412 119 I N 0.432 121.032 120.570 0.050 0.000 2.569 119 I HA 0.596 4.765 4.170 -0.001 0.000 0.290 119 I C 0.053 176.195 176.117 0.041 0.000 1.088 119 I CA -0.625 60.679 61.300 0.005 0.000 1.047 119 I CB 2.179 40.172 38.000 -0.011 0.000 1.237 119 I HN 0.817 nan 8.210 nan 0.000 0.421 120 A N 3.712 126.540 122.820 0.014 0.000 2.303 120 A HA 0.755 5.075 4.320 -0.001 0.000 0.320 120 A C -0.165 177.432 177.584 0.021 0.000 1.192 120 A CA -0.520 51.524 52.037 0.013 0.000 0.821 120 A CB 0.947 19.952 19.000 0.007 0.000 1.188 120 A HN 0.684 nan 8.150 nan 0.000 0.492 121 T N 0.375 114.936 114.554 0.012 0.000 2.771 121 T HA 0.719 5.068 4.350 -0.001 0.000 0.281 121 T C 0.160 174.916 174.700 0.094 0.000 0.982 121 T CA -0.020 62.117 62.100 0.062 0.000 0.978 121 T CB 1.421 70.295 68.868 0.010 0.000 0.930 121 T HN 1.329 nan 8.240 nan 0.000 0.447 122 A N 5.092 127.995 122.820 0.138 0.000 2.304 122 A HA 0.717 5.037 4.320 -0.001 0.000 0.271 122 A C -2.109 175.605 177.584 0.216 0.000 1.091 122 A CA -1.760 50.370 52.037 0.155 0.000 0.812 122 A CB -0.275 18.805 19.000 0.134 0.000 1.056 122 A HN 0.773 nan 8.150 nan 0.000 0.489 123 P HA 0.404 nan 4.420 nan 0.000 0.272 123 P C -1.074 176.286 177.300 0.101 0.000 1.223 123 P CA -0.015 63.200 63.100 0.192 0.000 0.784 123 P CB 0.638 32.442 31.700 0.174 0.000 0.923 124 L N -0.718 120.514 121.223 0.015 0.000 2.283 124 L HA 0.683 5.022 4.340 -0.001 0.000 0.259 124 L C -0.413 176.408 176.870 -0.082 0.000 1.027 124 L CA -0.952 53.844 54.840 -0.073 0.000 0.828 124 L CB 0.795 42.708 42.059 -0.243 0.000 1.380 124 L HN 0.249 nan 8.230 nan 0.000 0.425 125 N N 0.816 119.474 118.700 -0.070 0.000 2.424 125 N HA 0.187 4.927 4.740 -0.001 0.000 0.271 125 N C 0.223 175.683 175.510 -0.084 0.000 0.985 125 N CA -0.308 52.663 53.050 -0.131 0.000 0.921 125 N CB 1.854 40.247 38.487 -0.157 0.000 1.149 125 N HN 0.944 nan 8.380 nan 0.000 0.492 126 K N 3.078 123.395 120.400 -0.138 0.000 2.097 126 K HA -0.127 4.192 4.320 -0.001 0.000 0.205 126 K C 1.379 177.778 176.600 -0.334 0.000 1.050 126 K CA 1.185 57.350 56.287 -0.203 0.000 0.938 126 K CB 0.105 32.469 32.500 -0.225 0.000 0.718 126 K HN 0.645 nan 8.250 nan 0.000 0.442 127 E N -0.153 119.912 120.200 -0.225 0.000 2.106 127 E HA -0.154 4.196 4.350 -0.001 0.000 0.192 127 E C 1.767 178.357 176.600 -0.017 0.000 0.984 127 E CA 0.878 57.184 56.400 -0.157 0.000 0.806 127 E CB -0.056 29.599 29.700 -0.074 0.000 0.750 127 E HN 0.444 nan 8.360 nan 0.000 0.458 128 A N 1.047 123.889 122.820 0.037 0.000 1.898 128 A HA -0.151 4.168 4.320 -0.001 0.000 0.216 128 A C 2.111 179.774 177.584 0.131 0.000 1.181 128 A CA 0.946 53.044 52.037 0.101 0.000 0.620 128 A CB -0.631 18.459 19.000 0.149 0.000 0.819 128 A HN 0.332 nan 8.150 nan 0.000 0.442 129 L N -0.289 121.019 121.223 0.141 0.000 2.013 129 L HA -0.253 4.087 4.340 -0.001 0.000 0.212 129 L C 2.412 179.479 176.870 0.328 0.000 1.073 129 L CA 2.409 57.405 54.840 0.259 0.000 0.753 129 L CB -0.733 41.482 42.059 0.261 0.000 0.890 129 L HN 0.597 nan 8.230 nan 0.000 0.432 130 H N -2.219 116.906 119.070 0.091 0.000 2.389 130 H HA -0.152 4.404 4.556 -0.001 0.000 0.299 130 H C 2.070 177.397 175.328 -0.002 0.000 1.081 130 H CA 1.006 57.076 56.048 0.036 0.000 1.345 130 H CB 0.153 29.930 29.762 0.025 0.000 1.393 130 H HN 0.250 nan 8.280 nan 0.000 0.520 131 L N 0.926 122.237 121.223 0.146 0.000 2.141 131 L HA -0.062 4.277 4.340 -0.001 0.000 0.209 131 L C 2.409 179.290 176.870 0.018 0.000 1.094 131 L CA 1.345 56.224 54.840 0.065 0.000 0.763 131 L CB -0.437 41.659 42.059 0.061 0.000 0.908 131 L HN 0.157 nan 8.230 nan 0.000 0.437 132 A N -1.234 121.605 122.820 0.032 0.000 2.206 132 A HA 0.328 4.648 4.320 -0.001 0.000 0.211 132 A C 1.668 179.076 177.584 -0.294 0.000 1.158 132 A CA 0.751 52.758 52.037 -0.050 0.000 0.761 132 A CB -0.811 18.255 19.000 0.111 0.000 0.801 132 A HN 0.744 nan 8.150 nan 0.000 0.473 133 G N -1.217 107.440 108.800 -0.239 0.000 2.130 133 G HA2 -0.177 3.782 3.960 -0.001 0.000 0.216 133 G HA3 -0.177 3.782 3.960 -0.001 0.000 0.216 133 G C -0.188 174.441 174.900 -0.451 0.000 0.999 133 G CA 0.116 45.025 45.100 -0.319 0.000 0.686 133 G HN 0.654 nan 8.290 nan 0.000 0.515 134 H N 0.310 119.330 119.070 -0.084 0.000 2.724 134 H HA 0.357 4.912 4.556 -0.001 0.000 0.278 134 H C 0.078 175.367 175.328 -0.064 0.000 1.159 134 H CA -0.684 55.323 56.048 -0.068 0.000 1.254 134 H CB 0.969 30.750 29.762 0.033 0.000 1.412 134 H HN 0.214 nan 8.280 nan 0.000 0.488 135 N N 4.296 122.810 118.700 -0.310 0.000 2.663 135 N HA 0.047 4.787 4.740 -0.001 0.000 0.250 135 N C -1.440 173.715 175.510 -0.592 0.000 1.129 135 N CA -0.094 52.675 53.050 -0.470 0.000 0.995 135 N CB -0.351 37.882 38.487 -0.423 0.000 1.324 135 N HN 0.345 nan 8.380 nan 0.000 0.512 136 Y N 1.581 121.917 120.300 0.060 0.000 2.477 136 Y HA 0.372 4.921 4.550 -0.000 0.000 0.347 136 Y C -1.547 174.502 175.900 0.249 0.000 0.981 136 Y CA -2.050 56.137 58.100 0.144 0.000 1.033 136 Y CB 2.087 40.647 38.460 0.166 0.000 1.245 136 Y HN 0.311 nan 8.280 nan 0.000 0.455 137 P HA 0.075 nan 4.420 nan 0.000 0.226 137 P C 0.180 177.606 177.300 0.211 0.000 1.153 137 P CA 1.158 64.408 63.100 0.251 0.000 0.777 137 P CB 0.518 32.329 31.700 0.184 0.000 0.794 138 G N -3.168 105.767 108.800 0.226 0.000 2.322 138 G HA2 0.010 3.969 3.960 -0.001 0.000 0.295 138 G HA3 0.010 3.969 3.960 -0.001 0.000 0.295 138 G C -0.331 174.667 174.900 0.165 0.000 1.369 138 G CA -0.388 44.803 45.100 0.152 0.000 0.821 138 G HN 0.014 nan 8.290 nan 0.000 0.536 139 H N -0.750 118.328 119.070 0.013 0.000 2.265 139 H HA -0.139 4.417 4.556 -0.001 0.000 0.295 139 H C 2.686 177.971 175.328 -0.071 0.000 1.084 139 H CA 2.583 58.614 56.048 -0.028 0.000 1.261 139 H CB 0.254 29.999 29.762 -0.028 0.000 1.360 139 H HN 0.461 nan 8.280 nan 0.000 0.487 140 T N 0.317 114.899 114.554 0.046 0.000 2.746 140 T HA -0.146 4.203 4.350 -0.001 0.000 0.267 140 T C 1.720 176.293 174.700 -0.213 0.000 1.039 140 T CA 1.697 63.715 62.100 -0.138 0.000 1.142 140 T CB -0.199 68.609 68.868 -0.100 0.000 0.866 140 T HN 0.431 nan 8.240 nan 0.000 0.444 141 E N 0.946 121.120 120.200 -0.042 0.000 2.077 141 E HA -0.057 4.292 4.350 -0.001 0.000 0.193 141 E C 2.020 178.614 176.600 -0.010 0.000 0.989 141 E CA 0.530 56.947 56.400 0.029 0.000 0.800 141 E CB -0.478 29.332 29.700 0.184 0.000 0.746 141 E HN 0.266 nan 8.360 nan 0.000 0.452 142 L N 0.556 121.743 121.223 -0.059 0.000 1.989 142 L HA -0.185 4.155 4.340 -0.001 0.000 0.211 142 L C 1.970 178.670 176.870 -0.284 0.000 1.071 142 L CA 1.689 56.308 54.840 -0.368 0.000 0.749 142 L CB -0.559 41.254 42.059 -0.411 0.000 0.890 142 L HN 0.163 nan 8.230 nan 0.000 0.431 143 L N -0.454 120.669 121.223 -0.167 0.000 2.043 143 L HA -0.247 4.093 4.340 -0.001 0.000 0.212 143 L C 2.625 179.383 176.870 -0.186 0.000 1.075 143 L CA 1.504 56.257 54.840 -0.146 0.000 0.752 143 L CB -0.766 41.215 42.059 -0.130 0.000 0.891 143 L HN 0.461 nan 8.230 nan 0.000 0.432 144 A N -1.301 121.369 122.820 -0.251 0.000 1.929 144 A HA -0.148 4.172 4.320 -0.001 0.000 0.216 144 A C 2.328 179.864 177.584 -0.081 0.000 1.176 144 A CA 2.003 53.912 52.037 -0.213 0.000 0.628 144 A CB -0.709 18.097 19.000 -0.324 0.000 0.816 144 A HN 0.375 nan 8.150 nan 0.000 0.444 145 T N 0.539 115.062 114.554 -0.051 0.000 2.737 145 T HA -0.049 4.301 4.350 -0.001 0.000 0.265 145 T C 1.800 176.412 174.700 -0.147 0.000 1.038 145 T CA 1.345 63.447 62.100 0.003 0.000 1.144 145 T CB -0.404 68.581 68.868 0.195 0.000 0.866 145 T HN 0.342 nan 8.240 nan 0.000 0.434 146 L N 0.541 121.658 121.223 -0.177 0.000 2.129 146 L HA -0.123 4.216 4.340 -0.001 0.000 0.212 146 L C 2.552 179.236 176.870 -0.309 0.000 1.087 146 L CA 1.117 55.826 54.840 -0.218 0.000 0.757 146 L CB -0.527 41.422 42.059 -0.183 0.000 0.896 146 L HN 0.270 nan 8.230 nan 0.000 0.434 147 T N -2.587 111.830 114.554 -0.228 0.000 3.069 147 T HA 0.064 4.414 4.350 -0.001 0.000 0.252 147 T C 0.232 174.910 174.700 -0.036 0.000 1.053 147 T CA -0.256 61.792 62.100 -0.086 0.000 0.964 147 T CB -0.061 68.786 68.868 -0.036 0.000 1.005 147 T HN 0.369 nan 8.240 nan 0.000 0.532 148 H N 0.344 119.446 119.070 0.054 0.000 2.791 148 H HA -0.110 4.446 4.556 -0.001 0.000 0.302 148 H C -0.417 174.947 175.328 0.059 0.000 1.198 148 H CA 0.610 56.695 56.048 0.062 0.000 1.145 148 H CB -2.221 27.576 29.762 0.059 0.000 1.385 148 H HN 0.232 nan 8.280 nan 0.000 0.409 149 S N 0.071 115.838 115.700 0.110 0.000 2.438 149 S HA 0.328 4.798 4.470 -0.001 0.000 0.316 149 S C 1.313 176.023 174.600 0.184 0.000 1.084 149 S CA -0.765 57.506 58.200 0.118 0.000 1.107 149 S CB 1.978 65.214 63.200 0.061 0.000 0.981 149 S HN 0.329 nan 8.310 nan 0.000 0.466 150 R N 1.342 121.938 120.500 0.160 0.000 2.161 150 R HA 0.070 4.410 4.340 -0.001 0.000 0.213 150 R C -0.471 175.900 176.300 0.119 0.000 1.055 150 R CA 0.747 56.937 56.100 0.150 0.000 0.996 150 R CB 0.203 30.556 30.300 0.088 0.000 0.901 150 R HN 0.488 nan 8.270 nan 0.000 0.456 151 D N 0.306 120.776 120.400 0.116 0.000 2.460 151 D HA 0.173 4.813 4.640 -0.001 0.000 0.232 151 D C -1.013 175.344 176.300 0.095 0.000 1.079 151 D CA -0.140 53.874 54.000 0.022 0.000 0.864 151 D CB 1.037 41.849 40.800 0.020 0.000 1.048 151 D HN 0.089 nan 8.370 nan 0.000 0.523 152 Y N 0.073 120.373 120.300 -0.000 0.000 2.588 152 Y HA 0.840 5.389 4.550 -0.001 0.000 0.343 152 Y C -1.184 174.714 175.900 -0.004 0.000 1.065 152 Y CA -1.310 56.781 58.100 -0.017 0.000 1.038 152 Y CB 1.157 39.597 38.460 -0.033 0.000 1.297 152 Y HN 0.308 nan 8.280 nan 0.000 0.467 156 L N 4.699 125.929 121.223 0.011 0.000 2.265 156 L HA 0.572 4.912 4.340 -0.001 0.000 0.289 156 L C -1.133 175.810 176.870 0.122 0.000 1.033 156 L CA -0.500 54.377 54.840 0.060 0.000 0.814 156 L CB 1.198 43.220 42.059 -0.061 0.000 1.203 156 L HN 0.712 nan 8.230 nan 0.000 0.423 157 Y N 3.581 123.919 120.300 0.062 0.000 2.345 157 Y HA 0.452 5.002 4.550 -0.001 0.000 0.331 157 Y C 0.297 176.266 175.900 0.114 0.000 0.959 157 Y CA -0.483 57.680 58.100 0.105 0.000 1.204 157 Y CB 1.388 39.940 38.460 0.154 0.000 1.135 157 Y HN 0.672 nan 8.280 nan 0.000 0.477 158 T N -0.039 114.484 114.554 -0.051 0.000 2.888 158 T HA 0.245 4.595 4.350 -0.001 0.000 0.288 158 T C 0.456 175.078 174.700 -0.130 0.000 1.063 158 T CA -0.525 61.576 62.100 0.002 0.000 1.010 158 T CB 1.625 70.533 68.868 0.066 0.000 1.214 158 T HN 0.498 nan 8.240 nan 0.000 0.533 159 D N -0.113 120.273 120.400 -0.022 0.000 2.084 159 D HA -0.042 4.597 4.640 -0.001 0.000 0.194 159 D C 1.826 178.094 176.300 -0.053 0.000 0.990 159 D CA 1.441 55.422 54.000 -0.032 0.000 0.826 159 D CB 0.097 40.904 40.800 0.013 0.000 0.971 159 D HN 0.560 nan 8.370 nan 0.000 0.453 160 K N -1.033 119.354 120.400 -0.022 0.000 2.262 160 K HA 0.177 4.497 4.320 -0.001 0.000 0.200 160 K C 0.134 176.748 176.600 0.023 0.000 1.049 160 K CA 0.161 56.415 56.287 -0.055 0.000 0.979 160 K CB 0.944 33.366 32.500 -0.131 0.000 0.773 160 K HN 0.192 nan 8.250 nan 0.000 0.474 161 L N 1.759 123.022 121.223 0.068 0.000 2.441 161 L HA 0.302 4.642 4.340 -0.001 0.000 0.270 161 L C -1.465 175.396 176.870 -0.014 0.000 0.973 161 L CA -0.556 54.332 54.840 0.081 0.000 0.842 161 L CB 1.800 43.960 42.059 0.168 0.000 1.239 161 L HN -0.099 nan 8.230 nan 0.000 0.406 162 K N 3.632 124.003 120.400 -0.047 0.000 2.221 162 K HA 0.758 5.077 4.320 -0.001 0.000 0.258 162 K C -1.357 175.212 176.600 -0.051 0.000 0.944 162 K CA -0.671 55.571 56.287 -0.076 0.000 0.823 162 K CB 2.931 35.353 32.500 -0.129 0.000 1.113 162 K HN 0.207 nan 8.250 nan 0.000 0.431 163 V N 3.909 123.773 119.914 -0.083 0.000 2.760 163 V HA 0.480 4.600 4.120 -0.001 0.000 0.309 163 V C -0.886 175.059 176.094 -0.247 0.000 1.077 163 V CA -0.906 61.295 62.300 -0.165 0.000 0.910 163 V CB 2.039 33.732 31.823 -0.217 0.000 1.008 163 V HN 0.751 nan 8.190 nan 0.000 0.424 164 I N 2.614 123.011 120.570 -0.287 0.000 2.646 164 I HA 0.672 4.842 4.170 -0.001 0.000 0.299 164 I C -1.099 174.819 176.117 -0.331 0.000 1.036 164 I CA -0.507 60.654 61.300 -0.233 0.000 1.074 164 I CB 2.201 40.110 38.000 -0.151 0.000 1.258 164 I HN 0.760 nan 8.210 nan 0.000 0.430 165 H N 4.713 123.729 119.070 -0.090 0.000 2.466 165 H HA 0.308 4.864 4.556 -0.001 0.000 0.338 165 H C 0.722 176.021 175.328 -0.048 0.000 1.091 165 H CA -0.623 55.376 56.048 -0.082 0.000 1.207 165 H CB 2.141 31.848 29.762 -0.091 0.000 1.466 165 H HN 0.335 nan 8.280 nan 0.000 0.493 166 V N 1.709 121.667 119.914 0.074 0.000 2.343 166 V HA -0.136 3.983 4.120 -0.001 0.000 0.247 166 V C 0.909 177.074 176.094 0.119 0.000 1.051 166 V CA 1.953 64.308 62.300 0.090 0.000 1.036 166 V CB -0.223 31.691 31.823 0.151 0.000 0.654 166 V HN 0.865 nan 8.190 nan 0.000 0.451 167 S N -0.917 114.862 115.700 0.132 0.000 2.588 167 S HA 0.702 5.172 4.470 -0.001 0.000 0.275 167 S C -0.580 174.048 174.600 0.046 0.000 1.130 167 S CA 0.016 58.288 58.200 0.118 0.000 0.855 167 S CB 2.510 65.853 63.200 0.239 0.000 1.116 167 S HN 0.466 nan 8.310 nan 0.000 0.472 168 T N -1.750 112.809 114.554 0.009 0.000 2.896 168 T HA 0.641 4.991 4.350 -0.001 0.000 0.297 168 T C -0.716 173.924 174.700 -0.100 0.000 1.108 168 T CA -0.623 61.408 62.100 -0.115 0.000 1.004 168 T CB 0.416 69.130 68.868 -0.255 0.000 1.159 168 T HN 1.106 nan 8.240 nan 0.000 0.499 169 H N 0.081 119.108 119.070 -0.072 0.000 2.592 169 H HA -0.096 4.460 4.556 -0.001 0.000 0.323 169 H C -0.073 175.227 175.328 -0.048 0.000 1.117 169 H CA 0.946 56.910 56.048 -0.140 0.000 1.120 169 H CB -1.816 27.887 29.762 -0.097 0.000 1.561 169 H HN 0.818 nan 8.280 nan 0.000 0.409 170 I N -3.909 116.692 120.570 0.052 0.000 2.841 170 I HA 0.765 4.934 4.170 -0.001 0.000 0.298 170 I C 0.130 176.276 176.117 0.048 0.000 1.304 170 I CA -1.395 59.946 61.300 0.068 0.000 1.019 170 I CB 2.035 40.098 38.000 0.106 0.000 1.282 170 I HN 0.171 nan 8.210 nan 0.000 0.432 171 A N 3.236 126.080 122.820 0.039 0.000 2.547 171 A HA 0.163 4.483 4.320 -0.001 0.000 0.233 171 A C 0.922 178.541 177.584 0.058 0.000 1.067 171 A CA -0.030 52.023 52.037 0.027 0.000 0.763 171 A CB 0.172 19.183 19.000 0.018 0.000 1.007 171 A HN 0.878 nan 8.150 nan 0.000 0.506 172 L N 1.350 122.585 121.223 0.020 0.000 2.046 172 L HA -0.139 4.200 4.340 -0.001 0.000 0.208 172 L C 2.614 179.527 176.870 0.072 0.000 1.077 172 L CA 2.385 57.237 54.840 0.020 0.000 0.747 172 L CB -0.563 41.446 42.059 -0.085 0.000 0.896 172 L HN 0.905 nan 8.230 nan 0.000 0.432 173 R N -0.753 119.762 120.500 0.025 0.000 2.096 173 R HA -0.242 4.097 4.340 -0.001 0.000 0.235 173 R C 2.334 178.641 176.300 0.013 0.000 1.127 173 R CA 1.670 57.776 56.100 0.010 0.000 0.968 173 R CB -0.107 30.191 30.300 -0.003 0.000 0.861 173 R HN 0.153 nan 8.270 nan 0.000 0.440 174 K N 0.196 120.618 120.400 0.038 0.000 2.032 174 K HA -0.190 4.129 4.320 -0.001 0.000 0.209 174 K C 1.759 178.389 176.600 0.051 0.000 1.048 174 K CA 1.873 58.184 56.287 0.040 0.000 0.927 174 K CB -0.658 31.876 32.500 0.057 0.000 0.712 174 K HN 0.227 nan 8.250 nan 0.000 0.441 175 F N 0.820 120.765 119.950 -0.008 0.000 2.126 175 F HA -0.142 4.385 4.527 -0.001 0.000 0.299 175 F C 1.457 177.257 175.800 0.001 0.000 1.096 175 F CA 1.523 59.529 58.000 0.009 0.000 1.255 175 F CB -0.272 38.747 39.000 0.032 0.000 0.997 175 F HN 0.001 nan 8.300 nan 0.000 0.479 176 L N -0.009 120.989 121.223 -0.375 0.000 2.141 176 L HA -0.172 4.168 4.340 -0.001 0.000 0.209 176 L C 1.861 178.555 176.870 -0.294 0.000 1.094 176 L CA 1.321 55.903 54.840 -0.430 0.000 0.763 176 L CB -0.743 41.225 42.059 -0.151 0.000 0.908 176 L HN 0.117 nan 8.230 nan 0.000 0.437 177 D N -1.021 119.272 120.400 -0.178 0.000 2.289 177 D HA -0.067 4.573 4.640 -0.001 0.000 0.207 177 D C 1.914 178.145 176.300 -0.115 0.000 0.966 177 D CA 1.489 55.419 54.000 -0.117 0.000 0.868 177 D CB 0.257 41.018 40.800 -0.065 0.000 0.943 177 D HN 0.373 nan 8.370 nan 0.000 0.514 178 T N -1.693 112.778 114.554 -0.137 0.000 3.044 178 T HA 0.170 4.519 4.350 -0.001 0.000 0.260 178 T C 0.718 175.337 174.700 -0.136 0.000 1.019 178 T CA -0.513 61.527 62.100 -0.099 0.000 0.921 178 T CB 0.118 68.961 68.868 -0.042 0.000 1.053 178 T HN -0.130 nan 8.240 nan 0.000 0.533 179 L N 4.095 125.160 121.223 -0.263 0.000 2.499 179 L HA 0.466 4.806 4.340 -0.001 0.000 0.273 179 L C 0.099 176.887 176.870 -0.137 0.000 1.195 179 L CA 0.353 55.038 54.840 -0.258 0.000 0.882 179 L CB 0.361 42.138 42.059 -0.471 0.000 1.133 179 L HN 0.492 nan 8.230 nan 0.000 0.483 180 S N 1.352 117.004 115.700 -0.080 0.000 2.564 180 S HA 0.444 4.914 4.470 -0.001 0.000 0.274 180 S C 0.708 175.285 174.600 -0.039 0.000 1.124 180 S CA -0.133 58.034 58.200 -0.055 0.000 0.869 180 S CB 1.441 64.615 63.200 -0.043 0.000 1.105 180 S HN 0.621 nan 8.310 nan 0.000 0.472 181 T N 2.032 116.564 114.554 -0.037 0.000 2.684 181 T HA -0.103 4.246 4.350 -0.001 0.000 0.267 181 T C 2.198 176.882 174.700 -0.027 0.000 1.036 181 T CA 2.031 64.112 62.100 -0.032 0.000 1.148 181 T CB -0.923 67.926 68.868 -0.032 0.000 0.863 181 T HN 0.931 nan 8.240 nan 0.000 0.436 182 A N 1.738 124.543 122.820 -0.024 0.000 1.908 182 A HA -0.167 4.152 4.320 -0.001 0.000 0.218 182 A C 2.270 179.842 177.584 -0.020 0.000 1.181 182 A CA 2.116 54.141 52.037 -0.020 0.000 0.627 182 A CB -0.551 18.438 19.000 -0.017 0.000 0.818 182 A HN 0.335 nan 8.150 nan 0.000 0.445 183 R N -0.190 120.298 120.500 -0.020 0.000 2.075 183 R HA -0.041 4.298 4.340 -0.001 0.000 0.232 183 R C 1.788 178.081 176.300 -0.012 0.000 1.126 183 R CA 1.998 58.088 56.100 -0.017 0.000 0.963 183 R CB -1.096 29.198 30.300 -0.009 0.000 0.858 183 R HN 0.255 nan 8.270 nan 0.000 0.435 184 V N 0.706 120.614 119.914 -0.009 0.000 2.358 184 V HA -0.177 3.943 4.120 -0.001 0.000 0.246 184 V C 2.229 178.308 176.094 -0.024 0.000 1.047 184 V CA 2.153 64.446 62.300 -0.011 0.000 1.035 184 V CB -0.503 31.311 31.823 -0.015 0.000 0.658 184 V HN 0.434 nan 8.190 nan 0.000 0.452 185 E N -0.019 120.165 120.200 -0.026 0.000 2.031 185 E HA -0.207 4.143 4.350 -0.001 0.000 0.193 185 E C 2.319 178.907 176.600 -0.021 0.000 0.994 185 E CA 1.924 58.308 56.400 -0.027 0.000 0.800 185 E CB -0.188 29.498 29.700 -0.024 0.000 0.752 185 E HN 0.601 nan 8.360 nan 0.000 0.447 186 T N 0.323 114.866 114.554 -0.018 0.000 2.665 186 T HA -0.175 4.174 4.350 -0.001 0.000 0.268 186 T C 1.921 176.613 174.700 -0.014 0.000 1.035 186 T CA 1.540 63.631 62.100 -0.014 0.000 1.151 186 T CB -0.274 68.582 68.868 -0.020 0.000 0.862 186 T HN 0.013 nan 8.240 nan 0.000 0.438 187 V N 1.212 121.114 119.914 -0.020 0.000 2.427 187 V HA -0.089 4.030 4.120 -0.001 0.000 0.248 187 V C 2.375 178.457 176.094 -0.020 0.000 1.051 187 V CA 1.210 63.497 62.300 -0.020 0.000 1.048 187 V CB -0.677 31.133 31.823 -0.021 0.000 0.666 187 V HN 0.497 nan 8.190 nan 0.000 0.456 188 I N 1.010 121.564 120.570 -0.026 0.000 2.226 188 I HA -0.177 3.993 4.170 -0.001 0.000 0.245 188 I C 2.636 178.747 176.117 -0.010 0.000 1.100 188 I CA 1.759 63.041 61.300 -0.029 0.000 1.374 188 I CB -0.998 36.976 38.000 -0.043 0.000 1.057 188 I HN 0.413 nan 8.210 nan 0.000 0.413 189 G N 1.283 110.080 108.800 -0.004 0.000 2.440 189 G HA2 -0.214 3.745 3.960 -0.001 0.000 0.218 189 G HA3 -0.214 3.745 3.960 -0.001 0.000 0.218 189 G C 1.704 176.623 174.900 0.033 0.000 1.154 189 G CA 0.686 45.792 45.100 0.011 0.000 0.767 189 G HN 0.323 nan 8.290 nan 0.000 0.552 190 I N 1.292 121.881 120.570 0.033 0.000 2.252 190 I HA -0.140 4.029 4.170 -0.001 0.000 0.245 190 I C 3.277 179.453 176.117 0.098 0.000 1.102 190 I CA 0.857 62.192 61.300 0.059 0.000 1.385 190 I CB -0.177 37.844 38.000 0.034 0.000 1.064 190 I HN 0.248 nan 8.210 nan 0.000 0.414 191 A N 0.533 123.389 122.820 0.061 0.000 1.877 191 A HA -0.318 4.002 4.320 -0.001 0.000 0.216 191 A C 1.996 179.656 177.584 0.127 0.000 1.186 191 A CA 2.408 54.496 52.037 0.085 0.000 0.620 191 A CB -0.836 18.171 19.000 0.013 0.000 0.822 191 A HN 0.470 nan 8.150 nan 0.000 0.443 192 D N -1.246 119.198 120.400 0.073 0.000 2.104 192 D HA -0.125 4.514 4.640 -0.001 0.000 0.194 192 D C 1.928 178.280 176.300 0.087 0.000 0.994 192 D CA 2.083 56.121 54.000 0.064 0.000 0.830 192 D CB -0.098 40.721 40.800 0.032 0.000 0.959 192 D HN 0.365 nan 8.370 nan 0.000 0.452 193 T N -0.667 113.945 114.554 0.097 0.000 2.777 193 T HA -0.106 4.243 4.350 -0.001 0.000 0.266 193 T C 1.566 176.339 174.700 0.122 0.000 1.040 193 T CA 0.957 63.112 62.100 0.093 0.000 1.141 193 T CB -0.575 68.344 68.868 0.084 0.000 0.868 193 T HN 0.245 nan 8.240 nan 0.000 0.444 194 F N 1.788 121.764 119.950 0.042 0.000 2.126 194 F HA -0.037 4.489 4.527 -0.000 0.000 0.299 194 F C 1.829 177.691 175.800 0.103 0.000 1.096 194 F CA 1.196 59.232 58.000 0.060 0.000 1.255 194 F CB -0.457 38.578 39.000 0.058 0.000 0.997 194 F HN 0.043 nan 8.300 nan 0.000 0.479 195 L N -0.001 121.275 121.223 0.089 0.000 2.109 195 L HA -0.162 4.178 4.340 -0.001 0.000 0.207 195 L C 2.424 179.352 176.870 0.097 0.000 1.086 195 L CA 1.312 56.185 54.840 0.055 0.000 0.760 195 L CB -0.608 41.482 42.059 0.051 0.000 0.910 195 L HN 0.050 nan 8.230 nan 0.000 0.437 196 K N -0.335 120.102 120.400 0.062 0.000 2.057 196 K HA -0.168 4.152 4.320 -0.001 0.000 0.206 196 K C 2.268 178.859 176.600 -0.015 0.000 1.050 196 K CA 0.983 57.299 56.287 0.048 0.000 0.935 196 K CB -0.170 32.355 32.500 0.042 0.000 0.715 196 K HN 0.119 nan 8.250 nan 0.000 0.439 197 R N 1.217 121.681 120.500 -0.061 0.000 2.117 197 R HA -0.126 4.214 4.340 -0.001 0.000 0.243 197 R C 1.771 177.984 176.300 -0.146 0.000 1.143 197 R CA 1.744 57.788 56.100 -0.094 0.000 0.968 197 R CB -0.133 30.109 30.300 -0.096 0.000 0.863 197 R HN 0.214 nan 8.270 nan 0.000 0.444 198 V N -2.569 117.207 119.914 -0.229 0.000 3.499 198 V HA 0.365 4.484 4.120 -0.001 0.000 0.308 198 V C 0.647 176.685 176.094 -0.092 0.000 1.319 198 V CA 0.559 62.744 62.300 -0.190 0.000 1.194 198 V CB 0.021 31.654 31.823 -0.316 0.000 1.072 198 V HN 0.436 nan 8.190 nan 0.000 0.426 199 G N -0.265 108.491 108.800 -0.072 0.000 2.132 199 G HA2 -0.294 3.665 3.960 -0.001 0.000 0.234 199 G HA3 -0.294 3.665 3.960 -0.001 0.000 0.234 199 G C -0.330 174.469 174.900 -0.168 0.000 0.989 199 G CA 0.263 45.297 45.100 -0.109 0.000 0.676 199 G HN 0.674 nan 8.290 nan 0.000 0.522 200 Y N 0.020 120.304 120.300 -0.027 0.000 2.504 200 Y HA 0.372 4.922 4.550 -0.000 0.000 0.351 200 Y C 1.656 177.554 175.900 -0.003 0.000 0.988 200 Y CA 0.300 58.397 58.100 -0.005 0.000 1.239 200 Y CB 1.470 39.938 38.460 0.013 0.000 1.128 200 Y HN 0.196 nan 8.280 nan 0.000 0.525 201 V N 3.512 123.481 119.914 0.093 0.000 2.407 201 V HA -0.133 3.986 4.120 -0.001 0.000 0.248 201 V C 0.816 176.957 176.094 0.078 0.000 1.055 201 V CA 1.830 64.167 62.300 0.062 0.000 1.049 201 V CB -0.034 31.803 31.823 0.023 0.000 0.662 201 V HN 0.719 nan 8.190 nan 0.000 0.455 202 K N 1.649 122.110 120.400 0.102 0.000 2.827 202 K HA 0.393 4.713 4.320 -0.001 0.000 0.186 202 K C -2.818 173.848 176.600 0.110 0.000 1.093 202 K CA -1.951 54.389 56.287 0.088 0.000 0.993 202 K CB 1.344 33.882 32.500 0.064 0.000 1.199 202 K HN 0.339 nan 8.250 nan 0.000 0.598 203 P HA 0.026 nan 4.420 nan 0.000 0.268 203 P C -0.940 176.404 177.300 0.073 0.000 1.205 203 P CA -0.010 63.128 63.100 0.064 0.000 0.771 203 P CB 0.629 32.329 31.700 0.000 0.000 0.858 204 R N 3.022 123.578 120.500 0.094 0.000 2.207 204 R HA 0.448 4.788 4.340 -0.001 0.000 0.334 204 R C -0.110 176.321 176.300 0.217 0.000 1.013 204 R CA -0.696 55.543 56.100 0.231 0.000 0.858 204 R CB 0.635 31.092 30.300 0.261 0.000 1.094 204 R HN 0.428 nan 8.270 nan 0.000 0.457 205 I N 2.406 123.085 120.570 0.182 0.000 2.339 205 I HA 0.365 4.534 4.170 -0.001 0.000 0.290 205 I C 0.364 176.486 176.117 0.008 0.000 0.994 205 I CA -0.830 60.498 61.300 0.047 0.000 1.191 205 I CB 1.329 39.315 38.000 -0.023 0.000 1.343 205 I HN 0.578 nan 8.210 nan 0.000 0.458 206 A N 6.664 129.329 122.820 -0.259 0.000 2.305 206 A HA 0.699 5.019 4.320 -0.001 0.000 0.322 206 A C -0.380 176.981 177.584 -0.372 0.000 1.187 206 A CA -0.492 51.217 52.037 -0.546 0.000 0.825 206 A CB 1.106 19.312 19.000 -1.323 0.000 1.164 206 A HN 0.473 nan 8.150 nan 0.000 0.498 207 V N 2.425 122.166 119.914 -0.288 0.000 2.370 207 V HA 0.541 4.660 4.120 -0.001 0.000 0.283 207 V C 0.818 176.761 176.094 -0.253 0.000 1.023 207 V CA -0.371 61.788 62.300 -0.235 0.000 0.857 207 V CB 1.010 32.735 31.823 -0.163 0.000 0.985 207 V HN 1.132 nan 8.190 nan 0.000 0.443 208 A N 4.153 126.810 122.820 -0.273 0.000 2.407 208 A HA 0.666 4.986 4.320 -0.001 0.000 0.248 208 A C 0.907 178.427 177.584 -0.108 0.000 1.082 208 A CA 0.395 52.288 52.037 -0.239 0.000 0.785 208 A CB 0.319 19.156 19.000 -0.271 0.000 1.020 208 A HN 1.058 nan 8.150 nan 0.000 0.489 209 G N -0.330 108.438 108.800 -0.054 0.000 2.651 209 G HA2 0.382 4.342 3.960 -0.001 0.000 0.260 209 G HA3 0.382 4.342 3.960 -0.001 0.000 0.260 209 G C 0.760 175.717 174.900 0.095 0.000 1.216 209 G CA 0.108 45.216 45.100 0.013 0.000 0.913 209 G HN 0.660 nan 8.290 nan 0.000 0.535 210 V N 0.459 120.460 119.914 0.145 0.000 2.500 210 V HA 0.031 4.151 4.120 -0.001 0.000 0.243 210 V C 0.945 177.178 176.094 0.231 0.000 1.039 210 V CA 0.775 63.232 62.300 0.261 0.000 1.053 210 V CB -0.380 31.596 31.823 0.254 0.000 0.695 210 V HN 0.521 nan 8.190 nan 0.000 0.463 211 N N 1.033 119.824 118.700 0.153 0.000 2.492 211 N HA 0.328 5.068 4.740 -0.001 0.000 0.289 211 N C -2.787 172.774 175.510 0.085 0.000 1.133 211 N CA -1.589 51.532 53.050 0.118 0.000 0.961 211 N CB 0.834 39.386 38.487 0.108 0.000 1.186 211 N HN 0.102 nan 8.380 nan 0.000 0.493 212 P HA -0.022 nan 4.420 nan 0.000 0.264 212 P C -0.531 176.701 177.300 -0.115 0.000 1.183 212 P CA 0.743 63.757 63.100 -0.142 0.000 0.763 212 P CB -0.041 31.541 31.700 -0.197 0.000 0.807 213 H N 2.118 121.237 119.070 0.082 0.000 3.366 213 H HA -0.195 4.361 4.556 -0.001 0.000 0.233 213 H C 1.006 176.406 175.328 0.120 0.000 1.102 213 H CA 0.892 56.987 56.048 0.078 0.000 1.184 213 H CB -2.438 27.354 29.762 0.051 0.000 1.216 213 H HN 0.648 nan 8.280 nan 0.000 0.317 214 A N -1.463 121.477 122.820 0.201 0.000 2.847 214 A HA 0.070 4.389 4.320 -0.001 0.000 0.263 214 A C 1.591 179.365 177.584 0.316 0.000 1.391 214 A CA 1.844 54.034 52.037 0.255 0.000 0.866 214 A CB -1.692 17.515 19.000 0.344 0.000 1.057 214 A HN 2.166 nan 8.150 nan 0.000 0.673 215 G N -2.534 106.406 108.800 0.233 0.000 2.369 215 G HA2 0.494 4.454 3.960 -0.001 0.000 0.307 215 G HA3 0.494 4.454 3.960 -0.001 0.000 0.307 215 G C -1.108 173.886 174.900 0.156 0.000 1.327 215 G CA -0.110 45.101 45.100 0.185 0.000 0.963 215 G HN 0.896 nan 8.290 nan 0.000 0.590 216 E N 0.473 120.727 120.200 0.091 0.000 2.227 216 E HA 0.565 4.915 4.350 -0.001 0.000 0.268 216 E C -0.019 176.575 176.600 -0.010 0.000 0.907 216 E CA -0.955 55.476 56.400 0.052 0.000 0.786 216 E CB 1.289 31.022 29.700 0.055 0.000 1.191 216 E HN 0.527 nan 8.360 nan 0.000 0.411 217 N N 1.238 119.910 118.700 -0.047 0.000 2.754 217 N HA -0.195 4.545 4.740 -0.001 0.000 0.248 217 N C 0.362 175.822 175.510 -0.082 0.000 1.093 217 N CA 1.026 54.039 53.050 -0.062 0.000 0.699 217 N CB -1.240 37.224 38.487 -0.038 0.000 1.016 217 N HN 1.012 nan 8.380 nan 0.000 0.552 218 G N -0.593 108.141 108.800 -0.110 0.000 2.249 218 G HA2 -0.290 3.669 3.960 -0.001 0.000 0.273 218 G HA3 -0.290 3.669 3.960 -0.001 0.000 0.273 218 G C -0.095 174.685 174.900 -0.200 0.000 1.036 218 G CA 0.806 45.815 45.100 -0.153 0.000 0.824 218 G HN 0.469 nan 8.290 nan 0.000 0.504 219 L N -1.110 120.008 121.223 -0.174 0.000 2.381 219 L HA 0.700 5.040 4.340 -0.001 0.000 0.268 219 L C 0.323 177.113 176.870 -0.133 0.000 0.997 219 L CA -1.463 53.270 54.840 -0.178 0.000 0.818 219 L CB 1.336 43.359 42.059 -0.061 0.000 1.310 219 L HN -0.036 nan 8.230 nan 0.000 0.416 220 F N 0.645 120.610 119.950 0.025 0.000 2.496 220 F HA 0.393 4.920 4.527 -0.001 0.000 0.344 220 F C 1.255 177.073 175.800 0.029 0.000 1.155 220 F CA -0.040 57.978 58.000 0.029 0.000 1.302 220 F CB 0.457 39.470 39.000 0.023 0.000 1.159 220 F HN 0.439 nan 8.300 nan 0.000 0.595 221 G N 0.720 109.678 108.800 0.263 0.000 2.543 221 G HA2 0.156 4.115 3.960 -0.001 0.000 0.290 221 G HA3 0.156 4.115 3.960 -0.001 0.000 0.290 221 G C 0.354 175.319 174.900 0.109 0.000 1.310 221 G CA -0.270 44.919 45.100 0.147 0.000 1.025 221 G HN 0.661 nan 8.290 nan 0.000 0.502 222 D N -0.725 119.716 120.400 0.068 0.000 2.092 222 D HA -0.142 4.498 4.640 -0.001 0.000 0.193 222 D C 2.146 178.459 176.300 0.022 0.000 0.994 222 D CA 1.864 55.888 54.000 0.040 0.000 0.828 222 D CB 0.075 40.889 40.800 0.024 0.000 0.963 222 D HN 0.431 nan 8.370 nan 0.000 0.450 223 E N -0.031 120.180 120.200 0.018 0.000 2.077 223 E HA -0.136 4.214 4.350 -0.001 0.000 0.193 223 E C 2.090 178.681 176.600 -0.017 0.000 0.989 223 E CA 1.109 57.507 56.400 -0.004 0.000 0.800 223 E CB -0.123 29.581 29.700 0.006 0.000 0.746 223 E HN 0.363 nan 8.360 nan 0.000 0.452 224 E N -0.360 119.835 120.200 -0.008 0.000 2.038 224 E HA -0.193 4.157 4.350 -0.001 0.000 0.195 224 E C 2.251 178.777 176.600 -0.123 0.000 1.000 224 E CA 2.149 58.493 56.400 -0.093 0.000 0.803 224 E CB -0.511 29.141 29.700 -0.080 0.000 0.750 224 E HN 0.480 nan 8.360 nan 0.000 0.448 225 T N -1.885 112.655 114.554 -0.023 0.000 2.978 225 T HA 0.031 4.381 4.350 -0.001 0.000 0.262 225 T C 1.968 176.659 174.700 -0.015 0.000 1.063 225 T CA 0.709 62.807 62.100 -0.003 0.000 1.140 225 T CB -0.002 68.915 68.868 0.082 0.000 0.886 225 T HN -0.042 nan 8.240 nan 0.000 0.470 226 R N 0.106 120.599 120.500 -0.012 0.000 2.119 226 R HA 0.307 4.646 4.340 -0.001 0.000 0.222 226 R C 1.819 178.100 176.300 -0.031 0.000 1.088 226 R CA 0.968 57.058 56.100 -0.017 0.000 0.984 226 R CB -0.023 30.269 30.300 -0.014 0.000 0.884 226 R HN 0.471 nan 8.270 nan 0.000 0.447 227 I N -1.518 119.026 120.570 -0.042 0.000 3.873 227 I HA -0.054 4.116 4.170 -0.001 0.000 0.284 227 I C 1.112 177.195 176.117 -0.056 0.000 1.186 227 I CA 0.012 61.284 61.300 -0.047 0.000 1.362 227 I CB 0.144 38.115 38.000 -0.048 0.000 1.432 227 I HN -0.020 nan 8.210 nan 0.000 0.454 228 L N 0.464 121.643 121.223 -0.073 0.000 2.049 228 L HA -0.031 4.308 4.340 -0.001 0.000 0.203 228 L C 2.514 179.312 176.870 -0.120 0.000 1.074 228 L CA 2.010 56.793 54.840 -0.095 0.000 0.749 228 L CB -1.211 40.779 42.059 -0.115 0.000 0.907 228 L HN 0.129 nan 8.230 nan 0.000 0.439 229 T N 0.325 114.789 114.554 -0.150 0.000 2.665 229 T HA -0.140 4.210 4.350 -0.001 0.000 0.268 229 T C -0.426 174.222 174.700 -0.086 0.000 1.035 229 T CA 1.921 63.936 62.100 -0.142 0.000 1.151 229 T CB -1.022 67.760 68.868 -0.144 0.000 0.862 229 T HN 0.213 nan 8.240 nan 0.000 0.438 230 P HA -0.021 nan 4.420 nan 0.000 0.216 230 P C 1.405 178.675 177.300 -0.050 0.000 1.150 230 P CA 1.264 64.335 63.100 -0.047 0.000 0.837 230 P CB -0.183 31.495 31.700 -0.037 0.000 0.786 231 A N -0.523 122.263 122.820 -0.057 0.000 1.898 231 A HA -0.146 4.174 4.320 -0.001 0.000 0.216 231 A C 2.074 179.619 177.584 -0.065 0.000 1.181 231 A CA 1.296 53.301 52.037 -0.054 0.000 0.620 231 A CB -1.389 17.580 19.000 -0.051 0.000 0.819 231 A HN 0.017 nan 8.150 nan 0.000 0.442 232 I N 0.247 120.767 120.570 -0.083 0.000 2.179 232 I HA -0.185 3.985 4.170 -0.001 0.000 0.242 232 I C 2.506 178.571 176.117 -0.086 0.000 1.088 232 I CA 2.082 63.324 61.300 -0.097 0.000 1.357 232 I CB -2.146 35.784 38.000 -0.116 0.000 1.051 232 I HN 0.229 nan 8.210 nan 0.000 0.409 233 T N 0.739 115.250 114.554 -0.071 0.000 2.708 233 T HA -0.210 4.140 4.350 -0.001 0.000 0.266 233 T C 1.750 176.421 174.700 -0.049 0.000 1.037 233 T CA 1.731 63.797 62.100 -0.056 0.000 1.146 233 T CB -0.426 68.417 68.868 -0.041 0.000 0.865 233 T HN 0.453 nan 8.240 nan 0.000 0.435 234 D N 1.454 121.828 120.400 -0.044 0.000 2.158 234 D HA -0.145 4.494 4.640 -0.001 0.000 0.197 234 D C 2.178 178.454 176.300 -0.040 0.000 0.995 234 D CA 1.459 55.437 54.000 -0.036 0.000 0.846 234 D CB -0.098 40.684 40.800 -0.031 0.000 0.941 234 D HN 0.413 nan 8.370 nan 0.000 0.456 235 A N 0.755 123.544 122.820 -0.052 0.000 1.970 235 A HA -0.039 4.280 4.320 -0.001 0.000 0.216 235 A C 2.383 179.929 177.584 -0.063 0.000 1.170 235 A CA 0.515 52.520 52.037 -0.054 0.000 0.645 235 A CB -0.333 18.630 19.000 -0.061 0.000 0.816 235 A HN 0.147 nan 8.150 nan 0.000 0.447 236 R N -0.451 120.001 120.500 -0.079 0.000 2.092 236 R HA -0.075 4.265 4.340 -0.001 0.000 0.231 236 R C 2.268 178.534 176.300 -0.056 0.000 1.119 236 R CA 1.152 57.200 56.100 -0.087 0.000 0.970 236 R CB -0.373 29.864 30.300 -0.104 0.000 0.864 236 R HN 0.492 nan 8.270 nan 0.000 0.440 237 A N 0.719 123.513 122.820 -0.044 0.000 2.172 237 A HA -0.114 4.206 4.320 -0.001 0.000 0.216 237 A C 1.825 179.395 177.584 -0.024 0.000 1.154 237 A CA 0.986 53.005 52.037 -0.030 0.000 0.701 237 A CB -0.074 18.911 19.000 -0.025 0.000 0.789 237 A HN 0.133 nan 8.150 nan 0.000 0.465 238 K N -1.020 119.363 120.400 -0.027 0.000 2.374 238 K HA 0.359 4.679 4.320 -0.001 0.000 0.196 238 K C 0.610 177.199 176.600 -0.019 0.000 1.023 238 K CA 0.561 56.836 56.287 -0.020 0.000 1.103 238 K CB 0.007 32.495 32.500 -0.019 0.000 0.848 238 K HN 0.631 nan 8.250 nan 0.000 0.528 242 V N 3.121 122.786 119.914 -0.416 0.000 2.604 242 V HA 0.781 4.901 4.120 -0.001 0.000 0.305 242 V C -1.463 174.299 176.094 -0.554 0.000 1.043 242 V CA -0.167 61.928 62.300 -0.341 0.000 0.888 242 V CB 1.409 33.130 31.823 -0.171 0.000 0.995 242 V HN 0.275 nan 8.190 nan 0.000 0.429 243 Y N 4.023 124.293 120.300 -0.049 0.000 2.633 243 Y HA 0.959 5.509 4.550 -0.001 0.000 0.339 243 Y C 0.713 176.529 175.900 -0.140 0.000 1.045 243 Y CA 0.194 58.265 58.100 -0.048 0.000 1.098 243 Y CB 2.305 40.797 38.460 0.052 0.000 1.296 243 Y HN 1.190 nan 8.280 nan 0.000 0.494 244 G N 0.644 109.482 108.800 0.063 0.000 2.434 244 G HA2 -0.014 3.945 3.960 -0.001 0.000 0.671 244 G HA3 -0.014 3.945 3.960 -0.001 0.000 0.671 244 G C -3.229 171.572 174.900 -0.164 0.000 1.280 244 G CA -1.485 43.574 45.100 -0.067 0.000 0.975 244 G HN 0.447 nan 8.290 nan 0.000 0.510 245 P HA 0.473 nan 4.420 nan 0.000 0.271 245 P C 0.055 177.297 177.300 -0.097 0.000 1.216 245 P CA -0.141 62.809 63.100 -0.250 0.000 0.771 245 P CB 0.596 32.081 31.700 -0.357 0.000 0.864 246 C N 5.011 124.257 119.300 -0.089 0.000 2.397 246 C HA 0.438 4.898 4.460 -0.001 0.000 0.343 246 C C -2.194 172.791 174.990 -0.008 0.000 1.188 246 C CA -1.803 57.194 59.018 -0.035 0.000 1.992 246 C CB 0.716 28.369 27.740 -0.146 0.000 2.358 246 C HN 0.473 nan 8.230 nan 0.000 0.518 247 P HA 0.121 nan 4.420 nan 0.000 0.262 247 P C -2.038 175.263 177.300 0.002 0.000 1.199 247 P CA -0.395 62.741 63.100 0.060 0.000 0.763 247 P CB 0.099 31.861 31.700 0.103 0.000 0.790 248 P HA -0.212 nan 4.420 nan 0.000 0.216 248 P C 0.928 178.295 177.300 0.111 0.000 1.150 248 P CA 1.554 64.683 63.100 0.048 0.000 0.843 248 P CB -0.151 31.602 31.700 0.089 0.000 0.787 249 D N -1.629 118.806 120.400 0.059 0.000 2.363 249 D HA -0.061 4.579 4.640 -0.001 0.000 0.226 249 D C 1.122 177.469 176.300 0.080 0.000 1.020 249 D CA 1.232 55.273 54.000 0.069 0.000 0.892 249 D CB -0.973 39.838 40.800 0.019 0.000 0.900 249 D HN 0.242 nan 8.370 nan 0.000 0.531 250 T N -4.152 110.442 114.554 0.066 0.000 2.958 250 T HA 0.109 4.459 4.350 -0.001 0.000 0.256 250 T C 1.661 176.382 174.700 0.035 0.000 0.983 250 T CA 0.379 62.516 62.100 0.062 0.000 0.924 250 T CB -0.264 68.641 68.868 0.062 0.000 1.136 250 T HN -0.038 nan 8.240 nan 0.000 0.506 251 V N 0.857 120.732 119.914 -0.065 0.000 2.358 251 V HA 0.020 4.140 4.120 -0.001 0.000 0.246 251 V C 2.000 177.949 176.094 -0.242 0.000 1.047 251 V CA 1.735 63.890 62.300 -0.241 0.000 1.035 251 V CB -0.780 30.751 31.823 -0.487 0.000 0.658 251 V HN 0.531 nan 8.190 nan 0.000 0.452 252 F N -0.664 119.266 119.950 -0.033 0.000 2.259 252 F HA -0.026 4.501 4.527 -0.001 0.000 0.298 252 F C 1.999 177.826 175.800 0.046 0.000 1.088 252 F CA 1.504 59.490 58.000 -0.024 0.000 1.358 252 F CB -0.681 38.272 39.000 -0.077 0.000 1.040 252 F HN 0.215 nan 8.300 nan 0.000 0.505 253 L N 0.360 121.708 121.223 0.208 0.000 2.017 253 L HA -0.204 4.136 4.340 -0.001 0.000 0.208 253 L C 2.200 179.189 176.870 0.199 0.000 1.073 253 L CA 1.881 56.826 54.840 0.174 0.000 0.745 253 L CB -0.919 41.207 42.059 0.112 0.000 0.894 253 L HN 0.156 nan 8.230 nan 0.000 0.432 254 Q N -0.628 119.263 119.800 0.152 0.000 2.079 254 Q HA -0.136 4.204 4.340 -0.001 0.000 0.200 254 Q C 2.261 178.360 176.000 0.165 0.000 0.974 254 Q CA 1.534 57.426 55.803 0.148 0.000 0.840 254 Q CB -0.373 28.479 28.738 0.190 0.000 0.898 254 Q HN 0.695 nan 8.270 nan 0.000 0.430 255 A N 0.374 123.331 122.820 0.230 0.000 1.898 255 A HA -0.223 4.097 4.320 -0.001 0.000 0.216 255 A C 1.915 179.577 177.584 0.132 0.000 1.181 255 A CA 1.291 53.447 52.037 0.199 0.000 0.620 255 A CB -0.917 18.174 19.000 0.150 0.000 0.819 255 A HN 0.497 nan 8.150 nan 0.000 0.442 256 Y N 1.038 121.373 120.300 0.060 0.000 2.151 256 Y HA -0.230 4.319 4.550 -0.000 0.000 0.284 256 Y C 1.976 177.888 175.900 0.019 0.000 1.166 256 Y CA 2.334 60.456 58.100 0.038 0.000 1.163 256 Y CB -0.242 38.245 38.460 0.046 0.000 0.974 256 Y HN 0.468 nan 8.280 nan 0.000 0.511 257 E N -0.816 119.401 120.200 0.028 0.000 2.511 257 E HA 0.105 4.454 4.350 -0.001 0.000 0.196 257 E C 1.314 177.851 176.600 -0.105 0.000 1.066 257 E CA 0.509 56.873 56.400 -0.060 0.000 0.871 257 E CB -0.225 29.497 29.700 0.037 0.000 0.863 257 E HN 0.682 nan 8.360 nan 0.000 0.520 258 G N 1.320 110.059 108.800 -0.102 0.000 2.159 258 G HA2 -0.326 3.634 3.960 -0.001 0.000 0.227 258 G HA3 -0.326 3.634 3.960 -0.001 0.000 0.227 258 G C 0.733 175.540 174.900 -0.155 0.000 0.986 258 G CA 0.234 45.268 45.100 -0.110 0.000 0.651 258 G HN 0.302 nan 8.290 nan 0.000 0.523 259 Q N -1.358 118.308 119.800 -0.223 0.000 2.311 259 Q HA 0.192 4.531 4.340 -0.001 0.000 0.203 259 Q C 0.155 175.645 176.000 -0.850 0.000 0.954 259 Q CA 0.929 56.416 55.803 -0.526 0.000 0.885 259 Q CB 0.231 28.593 28.738 -0.627 0.000 0.963 259 Q HN 0.703 nan 8.270 nan 0.000 0.471 260 Y N -0.552 119.699 120.300 -0.081 0.000 2.553 260 Y HA 0.258 4.808 4.550 -0.000 0.000 0.347 260 Y C -0.252 175.594 175.900 -0.091 0.000 1.019 260 Y CA -1.532 56.521 58.100 -0.078 0.000 1.032 260 Y CB 1.308 39.715 38.460 -0.087 0.000 1.284 260 Y HN -0.164 nan 8.280 nan 0.000 0.466 264 V N 4.358 124.127 119.914 -0.241 0.000 2.352 264 V HA 0.598 4.717 4.120 -0.001 0.000 0.253 264 V C 1.024 176.993 176.094 -0.209 0.000 1.083 264 V CA 0.584 62.767 62.300 -0.195 0.000 0.993 264 V CB 0.803 32.540 31.823 -0.143 0.000 1.111 264 V HN 1.096 nan 8.190 nan 0.000 0.490 268 H N 0.972 120.000 119.070 -0.071 0.000 2.260 268 H HA -0.206 4.349 4.556 -0.000 0.000 0.288 268 H C 0.610 175.901 175.328 -0.061 0.000 1.094 268 H CA 3.082 59.036 56.048 -0.156 0.000 1.197 268 H CB 0.054 29.640 29.762 -0.293 0.000 1.346 268 H HN 0.900 nan 8.280 nan 0.000 0.486 269 D N 0.239 120.701 120.400 0.104 0.000 2.219 269 D HA -0.120 4.520 4.640 -0.001 0.000 0.205 269 D C 2.276 178.472 176.300 -0.174 0.000 0.970 269 D CA 0.493 54.514 54.000 0.036 0.000 0.851 269 D CB -0.350 40.545 40.800 0.158 0.000 0.943 269 D HN 0.543 nan 8.370 nan 0.000 0.488 270 Q N 0.167 119.679 119.800 -0.481 0.000 2.135 270 Q HA -0.111 4.229 4.340 -0.001 0.000 0.204 270 Q C 1.927 177.563 176.000 -0.606 0.000 0.981 270 Q CA 1.616 57.036 55.803 -0.639 0.000 0.856 270 Q CB -0.044 28.000 28.738 -1.157 0.000 0.902 270 Q HN 0.288 nan 8.270 nan 0.000 0.425 271 G N -1.650 106.911 108.800 -0.399 0.000 2.510 271 G HA2 -0.143 3.817 3.960 -0.001 0.000 0.212 271 G HA3 -0.143 3.817 3.960 -0.001 0.000 0.212 271 G C 0.713 175.371 174.900 -0.402 0.000 1.151 271 G CA 0.299 45.146 45.100 -0.422 0.000 0.817 271 G HN 0.342 nan 8.290 nan 0.000 0.534 272 H N 0.280 119.132 119.070 -0.364 0.000 2.403 272 H HA 0.191 4.747 4.556 -0.000 0.000 0.298 272 H C 2.518 177.633 175.328 -0.355 0.000 1.059 272 H CA 0.757 56.555 56.048 -0.417 0.000 1.363 272 H CB -0.018 29.452 29.762 -0.487 0.000 1.410 272 H HN 0.259 nan 8.280 nan 0.000 0.528 273 I N 1.097 121.553 120.570 -0.191 0.000 2.068 273 I HA -0.256 3.914 4.170 -0.001 0.000 0.238 273 I C -0.369 175.593 176.117 -0.258 0.000 1.046 273 I CA 1.500 62.684 61.300 -0.193 0.000 1.306 273 I CB -1.112 36.791 38.000 -0.161 0.000 1.023 273 I HN 0.314 nan 8.210 nan 0.000 0.399 274 P HA -0.162 nan 4.420 nan 0.000 0.217 274 P C 1.946 179.079 177.300 -0.279 0.000 1.150 274 P CA 1.412 64.287 63.100 -0.374 0.000 0.832 274 P CB -0.065 31.263 31.700 -0.620 0.000 0.787 275 L N 0.279 121.317 121.223 -0.308 0.000 2.046 275 L HA -0.105 4.235 4.340 -0.001 0.000 0.208 275 L C 2.375 179.163 176.870 -0.136 0.000 1.077 275 L CA 2.008 56.718 54.840 -0.216 0.000 0.747 275 L CB -1.268 40.608 42.059 -0.305 0.000 0.896 275 L HN 0.063 nan 8.230 nan 0.000 0.432 276 K N -0.903 119.394 120.400 -0.172 0.000 2.167 276 K HA -0.132 4.187 4.320 -0.001 0.000 0.203 276 K C 1.897 178.479 176.600 -0.031 0.000 1.052 276 K CA 0.419 56.671 56.287 -0.058 0.000 0.956 276 K CB -0.102 32.359 32.500 -0.066 0.000 0.735 276 K HN 0.075 nan 8.250 nan 0.000 0.451 277 L N 1.615 122.790 121.223 -0.079 0.000 2.131 277 L HA -0.047 4.292 4.340 -0.001 0.000 0.210 277 L C 0.648 177.475 176.870 -0.070 0.000 1.092 277 L CA 1.293 56.089 54.840 -0.073 0.000 0.759 277 L CB -0.229 41.769 42.059 -0.102 0.000 0.903 277 L HN 0.005 nan 8.230 nan 0.000 0.435 278 L N -1.019 120.153 121.223 -0.086 0.000 2.456 278 L HA 0.382 4.722 4.340 -0.001 0.000 0.257 278 L C 1.335 178.206 176.870 0.002 0.000 1.162 278 L CA -0.265 54.531 54.840 -0.073 0.000 0.808 278 L CB -0.333 41.656 42.059 -0.117 0.000 1.136 278 L HN 0.121 nan 8.230 nan 0.000 0.466 282 D N 1.573 121.597 120.400 -0.627 0.000 2.785 282 D HA 0.321 4.960 4.640 -0.001 0.000 0.324 282 D C -0.026 176.039 176.300 -0.391 0.000 1.523 282 D CA 0.087 53.858 54.000 -0.382 0.000 0.789 282 D CB 0.370 41.086 40.800 -0.140 0.000 1.171 282 D HN 0.805 nan 8.370 nan 0.000 0.447 283 G N 0.332 108.787 108.800 -0.574 0.000 2.655 283 G HA2 0.534 4.493 3.960 -0.001 0.000 0.334 283 G HA3 0.534 4.493 3.960 -0.001 0.000 0.334 283 G C -0.613 173.938 174.900 -0.582 0.000 1.099 283 G CA -0.446 43.816 45.100 -1.396 0.000 1.075 283 G HN 0.118 nan 8.290 nan 0.000 0.463 284 V N 2.421 122.097 119.914 -0.395 0.000 2.769 284 V HA 0.614 4.733 4.120 -0.001 0.000 0.312 284 V C -0.335 175.810 176.094 0.086 0.000 1.061 284 V CA -0.983 61.263 62.300 -0.089 0.000 0.931 284 V CB 2.158 33.938 31.823 -0.072 0.000 1.010 284 V HN 0.948 nan 8.190 nan 0.000 0.433 285 N N 2.327 121.072 118.700 0.075 0.000 2.357 285 N HA 0.693 5.432 4.740 -0.001 0.000 0.284 285 N C -1.413 174.114 175.510 0.029 0.000 1.236 285 N CA -0.850 52.254 53.050 0.090 0.000 0.774 285 N CB 1.956 40.514 38.487 0.119 0.000 1.534 285 N HN 0.501 nan 8.380 nan 0.000 0.478 286 I N 0.618 121.192 120.570 0.007 0.000 2.412 286 I HA 0.292 4.462 4.170 -0.001 0.000 0.296 286 I C -0.266 175.819 176.117 -0.053 0.000 0.987 286 I CA -0.839 60.441 61.300 -0.034 0.000 1.180 286 I CB 1.934 39.887 38.000 -0.079 0.000 1.340 286 I HN 0.548 nan 8.210 nan 0.000 0.455 287 T N 5.856 120.381 114.554 -0.049 0.000 2.747 287 T HA 0.486 4.835 4.350 -0.001 0.000 0.301 287 T C 0.195 174.862 174.700 -0.055 0.000 0.952 287 T CA -0.472 61.602 62.100 -0.044 0.000 0.983 287 T CB 0.699 69.513 68.868 -0.090 0.000 0.930 287 T HN 0.664 nan 8.240 nan 0.000 0.494 288 A N 2.207 124.995 122.820 -0.053 0.000 2.304 288 A HA 0.759 5.079 4.320 -0.001 0.000 0.301 288 A C 1.373 178.977 177.584 0.034 0.000 1.132 288 A CA 0.077 52.094 52.037 -0.033 0.000 0.819 288 A CB 0.070 18.976 19.000 -0.156 0.000 1.094 288 A HN 1.322 nan 8.150 nan 0.000 0.492 289 G N 0.140 108.964 108.800 0.041 0.000 2.195 289 G HA2 -0.158 3.801 3.960 -0.001 0.000 0.224 289 G HA3 -0.158 3.801 3.960 -0.001 0.000 0.224 289 G C 0.152 175.046 174.900 -0.010 0.000 0.990 289 G CA 0.150 45.278 45.100 0.047 0.000 0.639 289 G HN 0.716 nan 8.290 nan 0.000 0.514 290 L N 0.308 121.453 121.223 -0.130 0.000 2.475 290 L HA 0.361 4.700 4.340 -0.001 0.000 0.253 290 L C -0.673 176.020 176.870 -0.296 0.000 1.198 290 L CA -1.580 53.068 54.840 -0.319 0.000 0.814 290 L CB 0.430 42.083 42.059 -0.676 0.000 1.134 290 L HN -0.116 nan 8.230 nan 0.000 0.478 291 P HA 0.003 nan 4.420 nan 0.000 0.233 291 P C -0.707 176.606 177.300 0.022 0.000 1.167 291 P CA 0.802 63.860 63.100 -0.069 0.000 0.770 291 P CB 0.105 31.851 31.700 0.077 0.000 0.837 292 F N -2.878 117.087 119.950 0.025 0.000 2.631 292 F HA 0.551 5.078 4.527 -0.001 0.000 0.328 292 F C -0.083 175.734 175.800 0.027 0.000 1.067 292 F CA -2.282 55.729 58.000 0.018 0.000 0.969 292 F CB 0.392 39.393 39.000 0.002 0.000 1.332 292 F HN -0.434 nan 8.300 nan 0.000 0.490 293 I N 2.630 123.340 120.570 0.232 0.000 2.588 293 I HA 0.262 4.431 4.170 -0.001 0.000 0.283 293 I C 0.070 176.325 176.117 0.231 0.000 1.119 293 I CA 0.157 61.552 61.300 0.158 0.000 1.419 293 I CB 0.679 38.753 38.000 0.124 0.000 1.394 293 I HN 0.666 nan 8.210 nan 0.000 0.562 294 R N 5.204 125.770 120.500 0.110 0.000 2.575 294 R HA 0.535 4.875 4.340 -0.001 0.000 0.293 294 R C -1.051 175.265 176.300 0.026 0.000 0.983 294 R CA -0.334 55.831 56.100 0.109 0.000 0.887 294 R CB 2.049 32.403 30.300 0.090 0.000 1.184 294 R HN 0.832 nan 8.270 nan 0.000 0.445 295 T N -0.202 114.361 114.554 0.015 0.000 2.924 295 T HA 0.748 5.098 4.350 -0.001 0.000 0.291 295 T C -0.311 174.365 174.700 -0.040 0.000 1.045 295 T CA -0.600 61.492 62.100 -0.012 0.000 1.015 295 T CB 1.719 70.584 68.868 -0.005 0.000 1.103 295 T HN 0.646 nan 8.240 nan 0.000 0.496 296 S N -0.060 115.609 115.700 -0.052 0.000 2.615 296 S HA 0.840 5.310 4.470 -0.001 0.000 0.269 296 S C -0.723 173.825 174.600 -0.087 0.000 1.161 296 S CA -0.819 57.335 58.200 -0.077 0.000 0.817 296 S CB 1.053 64.178 63.200 -0.124 0.000 1.131 296 S HN 1.477 nan 8.310 nan 0.000 0.467 297 A N 0.454 123.176 122.820 -0.162 0.000 2.281 297 A HA 0.695 5.015 4.320 -0.001 0.000 0.329 297 A C 0.611 178.020 177.584 -0.292 0.000 1.122 297 A CA -0.117 51.761 52.037 -0.265 0.000 0.850 297 A CB 0.457 19.195 19.000 -0.437 0.000 1.207 297 A HN 0.977 nan 8.150 nan 0.000 0.495 298 D N -0.455 119.827 120.400 -0.196 0.000 2.349 298 D HA -0.010 4.630 4.640 -0.001 0.000 0.215 298 D C 0.473 176.748 176.300 -0.042 0.000 1.016 298 D CA 0.536 54.521 54.000 -0.025 0.000 0.870 298 D CB -0.717 40.194 40.800 0.184 0.000 0.917 298 D HN 0.703 nan 8.370 nan 0.000 0.524 299 H N -1.008 118.096 119.070 0.057 0.000 2.597 299 H HA 0.630 5.186 4.556 -0.001 0.000 0.370 299 H C 0.977 176.315 175.328 0.018 0.000 1.281 299 H CA -0.434 55.635 56.048 0.035 0.000 1.422 299 H CB 0.450 30.231 29.762 0.031 0.000 1.524 299 H HN -0.003 nan 8.280 nan 0.000 0.607 300 G N -1.137 107.783 108.800 0.199 0.000 2.736 300 G HA2 0.261 4.221 3.960 -0.001 0.000 0.229 300 G HA3 0.261 4.221 3.960 -0.001 0.000 0.229 300 G C 0.746 175.710 174.900 0.107 0.000 1.380 300 G CA -0.317 44.838 45.100 0.091 0.000 1.040 300 G HN 0.843 nan 8.290 nan 0.000 0.568 301 T N -2.077 112.449 114.554 -0.047 0.000 3.007 301 T HA 0.212 4.561 4.350 -0.001 0.000 0.270 301 T C 1.666 176.387 174.700 0.034 0.000 1.107 301 T CA 1.408 63.483 62.100 -0.042 0.000 1.118 301 T CB -0.378 68.299 68.868 -0.320 0.000 0.889 301 T HN 2.052 nan 8.240 nan 0.000 0.506 302 A N 0.790 123.595 122.820 -0.025 0.000 2.640 302 A HA -0.158 4.162 4.320 -0.001 0.000 0.300 302 A C 1.000 178.682 177.584 0.163 0.000 1.499 302 A CA 0.637 52.697 52.037 0.038 0.000 0.759 302 A CB -2.837 16.174 19.000 0.018 0.000 1.048 302 A HN 0.414 nan 8.150 nan 0.000 0.450 303 F N 1.022 120.954 119.950 -0.031 0.000 2.236 303 F HA -0.205 4.322 4.527 -0.001 0.000 0.302 303 F C 2.228 177.985 175.800 -0.071 0.000 1.073 303 F CA 1.718 59.678 58.000 -0.067 0.000 1.336 303 F CB -0.498 38.458 39.000 -0.073 0.000 1.040 303 F HN 0.764 nan 8.300 nan 0.000 0.507 304 D N 0.527 121.014 120.400 0.145 0.000 2.219 304 D HA -0.172 4.468 4.640 -0.001 0.000 0.205 304 D C 1.551 177.875 176.300 0.041 0.000 0.970 304 D CA 1.390 55.428 54.000 0.063 0.000 0.851 304 D CB -0.839 39.988 40.800 0.045 0.000 0.943 304 D HN 0.503 nan 8.370 nan 0.000 0.488 305 I N -3.507 117.096 120.570 0.055 0.000 4.154 305 I HA 0.467 4.637 4.170 -0.001 0.000 0.334 305 I C 0.767 176.931 176.117 0.079 0.000 1.371 305 I CA -0.732 60.598 61.300 0.051 0.000 1.110 305 I CB 0.305 38.328 38.000 0.039 0.000 1.085 305 I HN -0.105 nan 8.210 nan 0.000 0.398 306 A N 1.357 124.230 122.820 0.089 0.000 2.565 306 A HA 0.073 4.393 4.320 -0.001 0.000 0.237 306 A C -0.045 177.672 177.584 0.222 0.000 1.053 306 A CA 0.524 52.649 52.037 0.147 0.000 0.755 306 A CB -0.633 18.389 19.000 0.037 0.000 0.980 306 A HN 0.598 nan 8.150 nan 0.000 0.506 307 W N 0.200 121.501 121.300 0.002 0.000 3.750 307 W HA -0.229 4.430 4.660 -0.001 0.000 0.329 307 W C 1.302 177.817 176.519 -0.008 0.000 1.247 307 W CA 1.130 58.470 57.345 -0.008 0.000 0.698 307 W CB -2.462 26.986 29.460 -0.019 0.000 2.324 307 W HN 1.223 nan 8.180 nan 0.000 1.357 308 T N -4.294 110.373 114.554 0.188 0.000 3.044 308 T HA 0.493 4.843 4.350 -0.001 0.000 0.260 308 T C 1.703 176.444 174.700 0.069 0.000 1.019 308 T CA 0.701 62.866 62.100 0.108 0.000 0.921 308 T CB 0.611 69.525 68.868 0.076 0.000 1.053 308 T HN 1.277 nan 8.240 nan 0.000 0.533 309 G N 1.996 110.835 108.800 0.065 0.000 2.189 309 G HA2 -0.334 3.626 3.960 -0.001 0.000 0.267 309 G HA3 -0.334 3.626 3.960 -0.001 0.000 0.267 309 G C 0.866 175.782 174.900 0.028 0.000 0.975 309 G CA 0.697 45.818 45.100 0.034 0.000 0.644 309 G HN 0.560 nan 8.290 nan 0.000 0.537 310 K N 0.264 120.685 120.400 0.034 0.000 2.305 310 K HA 0.445 4.765 4.320 -0.001 0.000 0.199 310 K C 1.734 178.340 176.600 0.009 0.000 1.047 310 K CA 0.556 56.856 56.287 0.021 0.000 0.976 310 K CB 0.123 32.638 32.500 0.023 0.000 0.765 310 K HN 0.609 nan 8.250 nan 0.000 0.474 311 A N 2.112 124.938 122.820 0.009 0.000 2.511 311 A HA 0.063 4.383 4.320 -0.001 0.000 0.242 311 A C -0.490 177.076 177.584 -0.030 0.000 1.069 311 A CA 0.189 52.212 52.037 -0.024 0.000 0.763 311 A CB 0.122 19.105 19.000 -0.028 0.000 1.001 311 A HN 0.113 nan 8.150 nan 0.000 0.498 312 K N 1.457 121.825 120.400 -0.053 0.000 2.227 312 K HA 0.269 4.589 4.320 -0.001 0.000 0.280 312 K C 0.896 177.481 176.600 -0.025 0.000 1.041 312 K CA 0.386 56.656 56.287 -0.028 0.000 0.905 312 K CB 1.103 33.595 32.500 -0.013 0.000 1.068 312 K HN 0.755 nan 8.250 nan 0.000 0.470 313 S N 1.314 117.017 115.700 0.004 0.000 2.577 313 S HA 0.020 4.489 4.470 -0.001 0.000 0.219 313 S C 0.939 175.563 174.600 0.041 0.000 0.962 313 S CA -0.063 58.153 58.200 0.027 0.000 0.921 313 S CB 0.019 63.231 63.200 0.020 0.000 0.789 313 S HN 0.515 nan 8.310 nan 0.000 0.497 314 E N 2.922 123.143 120.200 0.036 0.000 2.051 314 E HA -0.052 4.298 4.350 -0.001 0.000 0.192 314 E C 1.501 178.122 176.600 0.034 0.000 0.991 314 E CA 1.251 57.668 56.400 0.028 0.000 0.799 314 E CB -0.305 29.406 29.700 0.019 0.000 0.748 314 E HN 0.770 nan 8.360 nan 0.000 0.449 318 V N 2.349 122.265 119.914 0.003 0.000 2.332 318 V HA -0.246 3.874 4.120 -0.001 0.000 0.248 318 V C 2.964 179.055 176.094 -0.006 0.000 1.055 318 V CA 2.957 65.254 62.300 -0.005 0.000 1.038 318 V CB -0.716 31.094 31.823 -0.022 0.000 0.651 318 V HN 0.918 nan 8.190 nan 0.000 0.450 319 S N -0.059 115.635 115.700 -0.010 0.000 2.406 319 S HA -0.085 4.385 4.470 -0.001 0.000 0.228 319 S C 1.923 176.518 174.600 -0.007 0.000 1.020 319 S CA 1.408 59.601 58.200 -0.012 0.000 0.965 319 S CB -0.552 62.635 63.200 -0.021 0.000 0.798 319 S HN 0.550 nan 8.310 nan 0.000 0.488 320 I N 1.472 122.040 120.570 -0.003 0.000 2.252 320 I HA -0.100 4.070 4.170 -0.001 0.000 0.245 320 I C 2.697 178.803 176.117 -0.017 0.000 1.102 320 I CA 1.239 62.534 61.300 -0.008 0.000 1.385 320 I CB -0.290 37.706 38.000 -0.006 0.000 1.064 320 I HN 0.228 nan 8.210 nan 0.000 0.414 321 K N 0.405 120.797 120.400 -0.014 0.000 2.147 321 K HA -0.187 4.133 4.320 -0.001 0.000 0.205 321 K C 2.037 178.628 176.600 -0.016 0.000 1.049 321 K CA 1.187 57.465 56.287 -0.016 0.000 0.936 321 K CB -0.176 32.320 32.500 -0.006 0.000 0.722 321 K HN 0.134 nan 8.250 nan 0.000 0.446 322 L N 0.956 122.171 121.223 -0.014 0.000 2.044 322 L HA 0.042 4.381 4.340 -0.001 0.000 0.205 322 L C 0.970 177.814 176.870 -0.042 0.000 1.075 322 L CA 1.096 55.920 54.840 -0.026 0.000 0.747 322 L CB -0.769 41.280 42.059 -0.017 0.000 0.903 322 L HN 0.068 nan 8.230 nan 0.000 0.435 326 L N 1.564 122.740 121.223 -0.078 0.000 2.529 326 L HA 0.475 4.814 4.340 -0.001 0.000 0.223 326 L C 1.253 178.088 176.870 -0.059 0.000 1.113 326 L CA 0.365 55.144 54.840 -0.101 0.000 0.861 326 L CB 0.127 42.100 42.059 -0.143 0.000 1.012 326 L HN 0.207 nan 8.230 nan 0.000 0.461 327 A N 0.000 122.799 122.820 -0.035 0.000 2.254 327 A HA 0.000 4.320 4.320 -0.001 0.000 0.244 327 A CA 0.000 52.028 52.037 -0.016 0.000 0.836 327 A CB 0.000 18.989 19.000 -0.019 0.000 0.831 327 A HN 0.000 nan 8.150 nan 0.000 0.486