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 1ta8_1_A DATA FIRST_RESID 5 DATA SEQUENCE PLTLTAATTR AQELRKQLNQ YSHEYYVKDQ PSVEDYVYDR LYKELVDIET DATA SEQUENCE EFPDLITPDS PTQRVGGKVL SGFEKAPHDI PMYSLNDGFS KEDIFAFDER DATA SEQUENCE VRKAIGKPVA YCCELKIDGL AISLRYENGV FVRGATRGDG TVGENITENL DATA SEQUENCE RTVRSVPMRL TEPISVEVRG ECYMPKQSFV ALNEEREENG QDIFANPRNA DATA SEQUENCE AAGSLRQLDT KIVAKRNLNT FLYTVADFGP MKAKTQFEAL EELSAIGFRT DATA SEQUENCE NPERQLCQSI DEVWAYIEEY HEKRSTLPYE IDGIVIKVNE FALQDELGFT DATA SEQUENCE VKAPRWAIAY KFP 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 5 P HA 0.000 nan 4.420 nan 0.000 0.216 5 P C 0.000 177.339 177.300 0.064 0.000 1.155 5 P CA 0.000 63.127 63.100 0.045 0.000 0.800 5 P CB 0.000 31.728 31.700 0.047 0.000 0.726 6 L N 1.984 123.260 121.223 0.087 0.000 2.477 6 L HA 0.258 4.598 4.340 -0.000 0.000 0.272 6 L C 0.936 177.900 176.870 0.157 0.000 1.157 6 L CA 0.319 55.223 54.840 0.106 0.000 0.889 6 L CB 0.447 42.584 42.059 0.130 0.000 1.158 6 L HN 0.733 nan 8.230 nan 0.000 0.473 7 T N 1.447 116.035 114.554 0.057 0.000 2.849 7 T HA 0.085 4.435 4.350 -0.000 0.000 0.284 7 T C 0.977 175.538 174.700 -0.230 0.000 1.004 7 T CA -0.757 61.342 62.100 -0.001 0.000 1.021 7 T CB 1.304 70.152 68.868 -0.034 0.000 1.013 7 T HN 0.575 nan 8.240 nan 0.000 0.527 8 L N 1.204 122.173 121.223 -0.422 0.000 2.083 8 L HA 0.020 4.360 4.340 -0.000 0.000 0.209 8 L C 2.580 179.177 176.870 -0.455 0.000 1.083 8 L CA 2.056 56.384 54.840 -0.852 0.000 0.752 8 L CB -1.517 40.196 42.059 -0.576 0.000 0.899 8 L HN 0.953 nan 8.230 nan 0.000 0.433 9 T N -0.064 114.341 114.554 -0.249 0.000 2.708 9 T HA -0.170 4.180 4.350 -0.000 0.000 0.266 9 T C 1.882 176.498 174.700 -0.141 0.000 1.037 9 T CA 1.542 63.546 62.100 -0.159 0.000 1.146 9 T CB -0.522 68.287 68.868 -0.099 0.000 0.865 9 T HN 0.547 nan 8.240 nan 0.000 0.435 10 A N 1.130 123.875 122.820 -0.124 0.000 1.930 10 A HA 0.247 4.567 4.320 -0.000 0.000 0.217 10 A C 2.585 180.113 177.584 -0.093 0.000 1.175 10 A CA 1.689 53.676 52.037 -0.083 0.000 0.627 10 A CB -0.928 18.044 19.000 -0.047 0.000 0.815 10 A HN 0.500 nan 8.150 nan 0.000 0.443 11 A N -1.000 121.727 122.820 -0.155 0.000 1.930 11 A HA -0.039 4.281 4.320 -0.000 0.000 0.217 11 A C 2.268 179.776 177.584 -0.127 0.000 1.175 11 A CA 2.129 54.090 52.037 -0.127 0.000 0.627 11 A CB -1.201 17.676 19.000 -0.205 0.000 0.815 11 A HN 0.402 nan 8.150 nan 0.000 0.443 12 T N -0.134 114.311 114.554 -0.182 0.000 2.684 12 T HA -0.143 4.207 4.350 -0.000 0.000 0.267 12 T C 2.005 176.657 174.700 -0.081 0.000 1.036 12 T CA 2.108 64.131 62.100 -0.128 0.000 1.148 12 T CB -0.494 68.294 68.868 -0.134 0.000 0.863 12 T HN 0.548 nan 8.240 nan 0.000 0.436 13 T N 1.195 115.704 114.554 -0.076 0.000 2.770 13 T HA -0.039 4.311 4.350 -0.000 0.000 0.263 13 T C 2.145 176.817 174.700 -0.046 0.000 1.039 13 T CA 1.036 63.103 62.100 -0.055 0.000 1.142 13 T CB -0.172 68.666 68.868 -0.049 0.000 0.868 13 T HN 0.122 nan 8.240 nan 0.000 0.435 14 R N 1.938 122.411 120.500 -0.044 0.000 2.096 14 R HA 0.111 4.451 4.340 -0.000 0.000 0.235 14 R C 2.314 178.592 176.300 -0.036 0.000 1.127 14 R CA 1.709 57.789 56.100 -0.034 0.000 0.968 14 R CB -1.061 29.226 30.300 -0.022 0.000 0.861 14 R HN 0.334 nan 8.270 nan 0.000 0.440 15 A N 0.371 123.169 122.820 -0.037 0.000 1.908 15 A HA -0.256 4.064 4.320 -0.000 0.000 0.218 15 A C 2.160 179.718 177.584 -0.043 0.000 1.181 15 A CA 1.751 53.765 52.037 -0.038 0.000 0.627 15 A CB -0.716 18.266 19.000 -0.030 0.000 0.818 15 A HN 0.612 nan 8.150 nan 0.000 0.445 16 Q N -0.363 119.412 119.800 -0.041 0.000 2.084 16 Q HA -0.224 4.116 4.340 -0.000 0.000 0.202 16 Q C 1.885 177.858 176.000 -0.045 0.000 0.978 16 Q CA 1.762 57.542 55.803 -0.039 0.000 0.844 16 Q CB -0.175 28.542 28.738 -0.036 0.000 0.898 16 Q HN 0.791 nan 8.270 nan 0.000 0.426 17 E N 0.398 120.570 120.200 -0.045 0.000 2.058 17 E HA -0.203 4.147 4.350 -0.000 0.000 0.194 17 E C 2.160 178.722 176.600 -0.064 0.000 0.997 17 E CA 1.372 57.742 56.400 -0.050 0.000 0.801 17 E CB -0.131 29.544 29.700 -0.042 0.000 0.746 17 E HN 0.386 nan 8.360 nan 0.000 0.450 18 L N 0.547 121.733 121.223 -0.061 0.000 2.046 18 L HA -0.184 4.156 4.340 -0.000 0.000 0.208 18 L C 2.645 179.468 176.870 -0.079 0.000 1.077 18 L CA 1.178 55.974 54.840 -0.074 0.000 0.747 18 L CB -0.344 41.670 42.059 -0.075 0.000 0.896 18 L HN 0.067 nan 8.230 nan 0.000 0.432 19 R N 0.072 120.534 120.500 -0.063 0.000 2.083 19 R HA -0.224 4.116 4.340 -0.000 0.000 0.237 19 R C 2.346 178.618 176.300 -0.047 0.000 1.137 19 R CA 1.666 57.739 56.100 -0.045 0.000 0.951 19 R CB -0.309 29.972 30.300 -0.031 0.000 0.851 19 R HN 0.288 nan 8.270 nan 0.000 0.434 20 K N 0.986 121.347 120.400 -0.064 0.000 2.026 20 K HA -0.243 4.077 4.320 -0.000 0.000 0.208 20 K C 2.233 178.752 176.600 -0.135 0.000 1.048 20 K CA 1.697 57.936 56.287 -0.080 0.000 0.929 20 K CB 0.001 32.456 32.500 -0.075 0.000 0.713 20 K HN 0.122 nan 8.250 nan 0.000 0.439 21 Q N 0.471 120.162 119.800 -0.181 0.000 2.046 21 Q HA -0.133 4.207 4.340 -0.000 0.000 0.200 21 Q C 2.147 177.868 176.000 -0.466 0.000 0.975 21 Q CA 1.427 57.014 55.803 -0.361 0.000 0.836 21 Q CB -0.021 28.541 28.738 -0.293 0.000 0.896 21 Q HN 0.365 nan 8.270 nan 0.000 0.428 22 L N 0.769 121.883 121.223 -0.181 0.000 2.093 22 L HA -0.176 4.164 4.340 -0.000 0.000 0.208 22 L C 2.110 179.077 176.870 0.162 0.000 1.085 22 L CA 0.766 55.629 54.840 0.039 0.000 0.755 22 L CB -0.448 41.624 42.059 0.023 0.000 0.904 22 L HN 0.283 nan 8.230 nan 0.000 0.435 23 N N -0.325 118.414 118.700 0.065 0.000 2.244 23 N HA -0.203 4.537 4.740 -0.000 0.000 0.183 23 N C 1.859 177.433 175.510 0.108 0.000 1.016 23 N CA 0.901 54.015 53.050 0.107 0.000 0.866 23 N CB -0.137 38.380 38.487 0.049 0.000 0.980 23 N HN 0.283 nan 8.380 nan 0.000 0.430 24 Q N 0.355 120.153 119.800 -0.004 0.000 2.079 24 Q HA -0.025 4.315 4.340 -0.000 0.000 0.200 24 Q C 1.689 177.803 176.000 0.190 0.000 0.974 24 Q CA 1.466 57.281 55.803 0.020 0.000 0.840 24 Q CB -0.517 28.148 28.738 -0.122 0.000 0.898 24 Q HN 0.549 nan 8.270 nan 0.000 0.430 25 Y N -0.539 119.858 120.300 0.162 0.000 2.224 25 Y HA -0.163 4.387 4.550 0.000 0.000 0.289 25 Y C 2.492 178.462 175.900 0.117 0.000 1.146 25 Y CA 0.671 58.858 58.100 0.145 0.000 1.182 25 Y CB 0.075 38.660 38.460 0.208 0.000 0.983 25 Y HN 0.124 nan 8.280 nan 0.000 0.524 26 S N -1.180 114.724 115.700 0.339 0.000 2.383 26 S HA -0.207 4.263 4.470 -0.000 0.000 0.227 26 S C 1.856 176.643 174.600 0.312 0.000 1.026 26 S CA 0.855 59.237 58.200 0.303 0.000 0.981 26 S CB -0.466 62.964 63.200 0.383 0.000 0.818 26 S HN 0.551 nan 8.310 nan 0.000 0.472 27 H N 1.550 120.728 119.070 0.180 0.000 2.353 27 H HA -0.052 4.504 4.556 0.000 0.000 0.300 27 H C 1.764 177.163 175.328 0.118 0.000 1.090 27 H CA 1.796 57.918 56.048 0.122 0.000 1.327 27 H CB -0.024 29.773 29.762 0.058 0.000 1.383 27 H HN 0.489 nan 8.280 nan 0.000 0.508 28 E N -0.530 119.742 120.200 0.121 0.000 2.047 28 E HA -0.199 4.151 4.350 -0.000 0.000 0.191 28 E C 2.129 178.720 176.600 -0.015 0.000 0.987 28 E CA 1.207 57.634 56.400 0.046 0.000 0.799 28 E CB -0.287 29.512 29.700 0.165 0.000 0.752 28 E HN 0.476 nan 8.360 nan 0.000 0.449 29 Y N -0.348 119.859 120.300 -0.155 0.000 2.163 29 Y HA -0.257 4.293 4.550 -0.000 0.000 0.288 29 Y C 1.643 177.320 175.900 -0.372 0.000 1.136 29 Y CA 1.597 59.496 58.100 -0.335 0.000 1.147 29 Y CB 0.036 38.160 38.460 -0.561 0.000 0.987 29 Y HN 0.019 nan 8.280 nan 0.000 0.509 30 Y N -2.159 118.179 120.300 0.064 0.000 2.389 30 Y HA -0.007 4.543 4.550 -0.000 0.000 0.292 30 Y C 2.250 178.081 175.900 -0.115 0.000 1.117 30 Y CA 1.012 59.090 58.100 -0.036 0.000 1.195 30 Y CB -0.452 38.026 38.460 0.030 0.000 1.076 30 Y HN -0.093 nan 8.280 nan 0.000 0.548 31 V N -0.163 119.740 119.914 -0.018 0.000 2.500 31 V HA -0.106 4.014 4.120 -0.000 0.000 0.243 31 V C 1.618 177.615 176.094 -0.162 0.000 1.039 31 V CA 1.464 63.686 62.300 -0.131 0.000 1.053 31 V CB -0.250 31.406 31.823 -0.278 0.000 0.695 31 V HN 0.239 nan 8.190 nan 0.000 0.463 32 K N -0.700 119.554 120.400 -0.243 0.000 2.367 32 K HA 0.085 4.405 4.320 -0.000 0.000 0.194 32 K C -0.038 176.512 176.600 -0.083 0.000 1.027 32 K CA 0.135 56.340 56.287 -0.137 0.000 1.075 32 K CB 0.182 32.601 32.500 -0.135 0.000 0.845 32 K HN 0.317 nan 8.250 nan 0.000 0.529 33 D N 1.997 122.324 120.400 -0.122 0.000 2.701 33 D HA -0.204 4.436 4.640 -0.000 0.000 0.235 33 D C -0.380 175.834 176.300 -0.143 0.000 1.155 33 D CA 1.160 55.065 54.000 -0.159 0.000 0.649 33 D CB -0.742 40.016 40.800 -0.070 0.000 1.050 33 D HN 0.391 nan 8.370 nan 0.000 0.425 34 Q N -0.133 119.589 119.800 -0.131 0.000 3.660 34 Q HA 0.189 4.529 4.340 -0.000 0.000 0.194 34 Q C -2.758 173.219 176.000 -0.039 0.000 0.872 34 Q CA -1.081 54.677 55.803 -0.076 0.000 0.756 34 Q CB 1.745 30.465 28.738 -0.030 0.000 1.443 34 Q HN -0.061 nan 8.270 nan 0.000 0.460 35 P HA 0.012 nan 4.420 nan 0.000 0.269 35 P C 0.185 177.488 177.300 0.006 0.000 1.215 35 P CA 0.176 63.292 63.100 0.027 0.000 0.780 35 P CB 1.665 33.425 31.700 0.099 0.000 0.898 36 S N 0.868 116.567 115.700 -0.001 0.000 2.502 36 S HA 0.099 4.569 4.470 -0.000 0.000 0.228 36 S C 0.993 175.544 174.600 -0.082 0.000 1.061 36 S CA 0.254 58.450 58.200 -0.007 0.000 0.935 36 S CB -0.729 62.506 63.200 0.058 0.000 0.809 36 S HN 0.450 nan 8.310 nan 0.000 0.510 37 V N 0.077 119.859 119.914 -0.220 0.000 2.834 37 V HA 0.613 4.733 4.120 -0.000 0.000 0.313 37 V C -0.262 175.692 176.094 -0.233 0.000 1.060 37 V CA -1.178 60.941 62.300 -0.302 0.000 0.989 37 V CB 1.225 32.672 31.823 -0.628 0.000 1.041 37 V HN 0.179 nan 8.190 nan 0.000 0.459 38 E N 1.626 121.716 120.200 -0.184 0.000 2.404 38 E HA 0.066 4.416 4.350 -0.000 0.000 0.261 38 E C 0.491 176.999 176.600 -0.154 0.000 1.074 38 E CA 0.035 56.392 56.400 -0.072 0.000 0.917 38 E CB 0.899 30.682 29.700 0.139 0.000 0.965 38 E HN 0.790 nan 8.360 nan 0.000 0.433 39 D N 1.042 121.411 120.400 -0.052 0.000 2.158 39 D HA -0.220 4.420 4.640 -0.000 0.000 0.197 39 D C 1.773 178.064 176.300 -0.015 0.000 0.995 39 D CA 1.431 55.386 54.000 -0.076 0.000 0.846 39 D CB -0.371 40.402 40.800 -0.046 0.000 0.941 39 D HN 0.621 nan 8.370 nan 0.000 0.456 40 Y N 0.181 120.476 120.300 -0.008 0.000 2.333 40 Y HA -0.127 4.423 4.550 0.000 0.000 0.290 40 Y C 1.988 177.903 175.900 0.024 0.000 1.144 40 Y CA 0.590 58.698 58.100 0.012 0.000 1.228 40 Y CB -0.751 37.712 38.460 0.004 0.000 0.985 40 Y HN -0.159 nan 8.280 nan 0.000 0.542 41 V N 0.463 119.819 119.914 -0.930 0.000 2.307 41 V HA -0.278 3.842 4.120 -0.000 0.000 0.245 41 V C 2.313 178.281 176.094 -0.210 0.000 1.045 41 V CA 2.183 64.071 62.300 -0.687 0.000 1.024 41 V CB -1.121 30.298 31.823 -0.674 0.000 0.651 41 V HN 0.611 nan 8.190 nan 0.000 0.449 42 Y N 1.543 121.682 120.300 -0.269 0.000 2.145 42 Y HA -0.248 4.301 4.550 -0.000 0.000 0.286 42 Y C 2.386 178.293 175.900 0.012 0.000 1.145 42 Y CA 2.091 60.150 58.100 -0.069 0.000 1.148 42 Y CB -0.392 37.983 38.460 -0.143 0.000 0.981 42 Y HN 0.318 nan 8.280 nan 0.000 0.507 43 D N 0.113 120.584 120.400 0.118 0.000 2.123 43 D HA -0.218 4.422 4.640 -0.000 0.000 0.196 43 D C 2.238 178.571 176.300 0.055 0.000 0.992 43 D CA 1.623 55.669 54.000 0.077 0.000 0.833 43 D CB -0.434 40.429 40.800 0.105 0.000 0.954 43 D HN 0.438 nan 8.370 nan 0.000 0.455 44 R N 0.519 121.044 120.500 0.042 0.000 2.073 44 R HA -0.067 4.273 4.340 -0.000 0.000 0.234 44 R C 2.419 178.730 176.300 0.017 0.000 1.134 44 R CA 0.855 56.985 56.100 0.050 0.000 0.952 44 R CB -0.330 30.009 30.300 0.065 0.000 0.850 44 R HN 0.159 nan 8.270 nan 0.000 0.433 45 L N -0.376 120.836 121.223 -0.019 0.000 2.093 45 L HA -0.162 4.178 4.340 -0.000 0.000 0.208 45 L C 2.404 179.225 176.870 -0.080 0.000 1.085 45 L CA 1.195 56.011 54.840 -0.040 0.000 0.755 45 L CB -0.572 41.472 42.059 -0.024 0.000 0.904 45 L HN 0.264 nan 8.230 nan 0.000 0.435 46 Y N 1.083 121.211 120.300 -0.287 0.000 2.145 46 Y HA -0.319 4.231 4.550 0.000 0.000 0.286 46 Y C 2.759 178.581 175.900 -0.130 0.000 1.145 46 Y CA 1.926 59.850 58.100 -0.293 0.000 1.148 46 Y CB -0.018 38.184 38.460 -0.429 0.000 0.981 46 Y HN 0.013 nan 8.280 nan 0.000 0.507 47 K N 0.445 120.908 120.400 0.106 0.000 2.097 47 K HA -0.267 4.053 4.320 -0.000 0.000 0.206 47 K C 2.177 178.761 176.600 -0.026 0.000 1.049 47 K CA 1.805 58.129 56.287 0.060 0.000 0.933 47 K CB -0.280 32.270 32.500 0.083 0.000 0.717 47 K HN 0.525 nan 8.250 nan 0.000 0.442 48 E N 0.400 120.581 120.200 -0.032 0.000 2.077 48 E HA -0.215 4.135 4.350 -0.000 0.000 0.193 48 E C 2.048 178.607 176.600 -0.068 0.000 0.989 48 E CA 0.993 57.372 56.400 -0.035 0.000 0.800 48 E CB -0.053 29.634 29.700 -0.023 0.000 0.746 48 E HN 0.257 nan 8.360 nan 0.000 0.452 49 L N 0.481 121.626 121.223 -0.130 0.000 2.046 49 L HA -0.133 4.207 4.340 -0.000 0.000 0.208 49 L C 2.274 179.040 176.870 -0.174 0.000 1.077 49 L CA 1.301 56.044 54.840 -0.162 0.000 0.747 49 L CB -0.494 41.417 42.059 -0.246 0.000 0.896 49 L HN 0.043 nan 8.230 nan 0.000 0.432 50 V N 0.002 119.772 119.914 -0.240 0.000 2.332 50 V HA -0.298 3.822 4.120 -0.000 0.000 0.248 50 V C 2.251 178.291 176.094 -0.088 0.000 1.055 50 V CA 1.961 64.152 62.300 -0.182 0.000 1.038 50 V CB -0.813 30.920 31.823 -0.151 0.000 0.651 50 V HN 0.465 nan 8.190 nan 0.000 0.450 51 D N -0.115 120.246 120.400 -0.064 0.000 2.144 51 D HA -0.101 4.539 4.640 -0.000 0.000 0.199 51 D C 2.071 178.349 176.300 -0.037 0.000 0.984 51 D CA 1.265 55.239 54.000 -0.044 0.000 0.834 51 D CB -0.127 40.657 40.800 -0.026 0.000 0.955 51 D HN 0.403 nan 8.370 nan 0.000 0.465 52 I N 1.004 121.572 120.570 -0.004 0.000 2.202 52 I HA -0.204 3.966 4.170 -0.000 0.000 0.242 52 I C 2.198 178.368 176.117 0.089 0.000 1.091 52 I CA 1.046 62.396 61.300 0.084 0.000 1.368 52 I CB -0.172 37.883 38.000 0.091 0.000 1.058 52 I HN -0.045 nan 8.210 nan 0.000 0.410 53 E N 0.155 120.365 120.200 0.018 0.000 2.153 53 E HA -0.167 4.183 4.350 -0.000 0.000 0.194 53 E C 2.066 178.657 176.600 -0.016 0.000 0.988 53 E CA 1.587 57.995 56.400 0.014 0.000 0.811 53 E CB -0.061 29.620 29.700 -0.031 0.000 0.746 53 E HN 0.464 nan 8.360 nan 0.000 0.466 54 T N 0.668 115.190 114.554 -0.054 0.000 2.857 54 T HA -0.138 4.212 4.350 -0.000 0.000 0.266 54 T C 1.781 176.392 174.700 -0.148 0.000 1.048 54 T CA 1.310 63.363 62.100 -0.078 0.000 1.139 54 T CB -0.059 68.766 68.868 -0.072 0.000 0.874 54 T HN 0.069 nan 8.240 nan 0.000 0.455 55 E N 0.495 120.548 120.200 -0.246 0.000 2.112 55 E HA 0.043 4.393 4.350 -0.000 0.000 0.190 55 E C -0.289 175.835 176.600 -0.794 0.000 0.979 55 E CA 0.738 56.797 56.400 -0.569 0.000 0.814 55 E CB 0.025 29.269 29.700 -0.760 0.000 0.762 55 E HN 0.534 nan 8.360 nan 0.000 0.460 56 F N 0.518 120.455 119.950 -0.022 0.000 2.686 56 F HA 0.317 4.844 4.527 0.000 0.000 0.365 56 F C -1.778 174.009 175.800 -0.022 0.000 1.196 56 F CA -1.907 56.081 58.000 -0.020 0.000 1.198 56 F CB 1.871 40.858 39.000 -0.021 0.000 1.454 56 F HN -0.057 nan 8.300 nan 0.000 0.539 57 P HA -0.202 nan 4.420 nan 0.000 0.223 57 P C 0.974 178.309 177.300 0.059 0.000 1.144 57 P CA 1.349 64.479 63.100 0.051 0.000 0.783 57 P CB 0.395 32.107 31.700 0.020 0.000 0.771 58 D N -0.257 120.194 120.400 0.085 0.000 2.312 58 D HA -0.058 4.582 4.640 -0.000 0.000 0.211 58 D C 1.778 178.102 176.300 0.040 0.000 0.964 58 D CA 0.525 54.559 54.000 0.055 0.000 0.877 58 D CB -0.535 40.298 40.800 0.056 0.000 0.924 58 D HN 0.125 nan 8.370 nan 0.000 0.515 59 L N 0.229 121.487 121.223 0.058 0.000 2.599 59 L HA 0.187 4.527 4.340 -0.000 0.000 0.230 59 L C 0.513 177.393 176.870 0.016 0.000 1.141 59 L CA -0.153 54.704 54.840 0.028 0.000 0.877 59 L CB -0.065 42.017 42.059 0.037 0.000 1.009 59 L HN 0.050 nan 8.230 nan 0.000 0.447 60 I N 0.876 121.458 120.570 0.020 0.000 2.533 60 I HA 0.028 4.198 4.170 -0.000 0.000 0.284 60 I C 0.687 176.809 176.117 0.008 0.000 1.109 60 I CA 0.280 61.585 61.300 0.008 0.000 1.412 60 I CB 0.898 38.904 38.000 0.009 0.000 1.396 60 I HN 0.142 nan 8.210 nan 0.000 0.543 61 T N 3.495 118.053 114.554 0.006 0.000 2.924 61 T HA 0.416 4.766 4.350 -0.000 0.000 0.291 61 T C -1.816 172.898 174.700 0.023 0.000 1.045 61 T CA -1.876 60.231 62.100 0.012 0.000 1.015 61 T CB 1.990 70.863 68.868 0.008 0.000 1.103 61 T HN 0.334 nan 8.240 nan 0.000 0.496 62 P HA -0.061 nan 4.420 nan 0.000 0.221 62 P C 0.606 177.943 177.300 0.061 0.000 1.145 62 P CA 1.110 64.240 63.100 0.050 0.000 0.795 62 P CB -0.009 31.724 31.700 0.054 0.000 0.775 63 D N -1.295 119.136 120.400 0.051 0.000 2.342 63 D HA 0.017 4.657 4.640 -0.000 0.000 0.221 63 D C 0.362 176.686 176.300 0.041 0.000 1.101 63 D CA -0.237 53.795 54.000 0.054 0.000 0.837 63 D CB -0.458 40.373 40.800 0.052 0.000 0.938 63 D HN -0.046 nan 8.370 nan 0.000 0.508 64 S N 1.791 117.508 115.700 0.029 0.000 2.528 64 S HA 0.170 4.640 4.470 -0.000 0.000 0.277 64 S C -1.263 173.362 174.600 0.043 0.000 1.297 64 S CA -1.122 57.086 58.200 0.013 0.000 1.052 64 S CB 1.265 64.456 63.200 -0.015 0.000 0.917 64 S HN -0.052 nan 8.310 nan 0.000 0.492 65 P HA -0.079 nan 4.420 nan 0.000 0.225 65 P C 1.271 178.707 177.300 0.227 0.000 1.148 65 P CA 1.090 64.297 63.100 0.179 0.000 0.779 65 P CB -0.514 31.356 31.700 0.282 0.000 0.780 66 T N -3.742 110.847 114.554 0.058 0.000 3.072 66 T HA -0.057 4.293 4.350 -0.000 0.000 0.266 66 T C 1.661 176.421 174.700 0.100 0.000 1.127 66 T CA 0.670 62.800 62.100 0.051 0.000 1.107 66 T CB -0.600 68.174 68.868 -0.157 0.000 0.910 66 T HN 0.021 nan 8.240 nan 0.000 0.513 67 Q N 0.425 120.272 119.800 0.077 0.000 2.444 67 Q HA 0.206 4.546 4.340 -0.000 0.000 0.206 67 Q C 2.041 178.084 176.000 0.072 0.000 0.948 67 Q CA 0.142 55.985 55.803 0.066 0.000 0.946 67 Q CB -0.171 28.598 28.738 0.052 0.000 1.027 67 Q HN 0.458 nan 8.270 nan 0.000 0.513 68 R N 0.630 121.184 120.500 0.090 0.000 2.193 68 R HA -0.057 4.283 4.340 -0.000 0.000 0.229 68 R C 2.066 178.394 176.300 0.046 0.000 1.110 68 R CA 0.913 57.045 56.100 0.053 0.000 0.988 68 R CB -0.850 29.480 30.300 0.051 0.000 0.871 68 R HN 0.277 nan 8.270 nan 0.000 0.458 69 V N -2.489 117.470 119.914 0.075 0.000 3.380 69 V HA 0.236 4.356 4.120 -0.000 0.000 0.268 69 V C 1.095 177.219 176.094 0.049 0.000 1.168 69 V CA 0.516 62.853 62.300 0.063 0.000 1.156 69 V CB -1.026 30.848 31.823 0.085 0.000 0.785 69 V HN 0.386 nan 8.190 nan 0.000 0.487 70 G N -0.087 108.742 108.800 0.048 0.000 2.697 70 G HA2 0.278 4.238 3.960 -0.000 0.000 0.240 70 G HA3 0.278 4.238 3.960 -0.000 0.000 0.240 70 G C 0.610 175.536 174.900 0.043 0.000 1.346 70 G CA 0.027 45.154 45.100 0.045 0.000 0.887 70 G HN 1.777 nan 8.290 nan 0.000 0.569 71 G N -1.576 107.248 108.800 0.040 0.000 3.724 71 G HA2 0.179 4.139 3.960 -0.000 0.000 0.212 71 G HA3 0.179 4.139 3.960 -0.000 0.000 0.212 71 G C 0.417 175.334 174.900 0.029 0.000 0.928 71 G CA 0.930 46.050 45.100 0.033 0.000 0.879 71 G HN 0.879 nan 8.290 nan 0.000 0.424 72 K N 1.047 121.467 120.400 0.033 0.000 2.295 72 K HA 0.552 4.872 4.320 -0.000 0.000 0.270 72 K C -0.678 175.938 176.600 0.027 0.000 1.011 72 K CA -0.002 56.302 56.287 0.028 0.000 0.953 72 K CB 1.181 33.702 32.500 0.034 0.000 0.956 72 K HN -0.026 nan 8.250 nan 0.000 0.477 73 V N 5.969 125.890 119.914 0.013 0.000 2.443 73 V HA 0.288 4.408 4.120 -0.000 0.000 0.293 73 V C -0.247 175.835 176.094 -0.020 0.000 1.021 73 V CA -0.849 61.451 62.300 0.000 0.000 0.848 73 V CB 1.196 33.017 31.823 -0.004 0.000 0.998 73 V HN 0.675 nan 8.190 nan 0.000 0.424 74 L N 2.639 123.836 121.223 -0.043 0.000 2.416 74 L HA 0.461 4.801 4.340 -0.000 0.000 0.262 74 L C 1.310 178.099 176.870 -0.135 0.000 1.093 74 L CA -0.230 54.558 54.840 -0.087 0.000 0.801 74 L CB 1.483 43.473 42.059 -0.115 0.000 1.191 74 L HN 0.615 nan 8.230 nan 0.000 0.459 75 S N -0.357 115.264 115.700 -0.132 0.000 2.458 75 S HA 0.272 4.742 4.470 -0.000 0.000 0.223 75 S C 0.453 174.935 174.600 -0.196 0.000 1.019 75 S CA 0.497 58.620 58.200 -0.128 0.000 0.937 75 S CB 0.514 63.664 63.200 -0.083 0.000 0.788 75 S HN 0.895 nan 8.310 nan 0.000 0.511 76 G N 0.082 108.713 108.800 -0.281 0.000 2.356 76 G HA2 0.482 4.442 3.960 -0.000 0.000 0.294 76 G HA3 0.482 4.442 3.960 -0.000 0.000 0.294 76 G C -1.761 172.898 174.900 -0.403 0.000 1.423 76 G CA -1.046 43.812 45.100 -0.403 0.000 0.806 76 G HN 0.153 nan 8.290 nan 0.000 0.527 77 F N 0.895 120.842 119.950 -0.005 0.000 2.404 77 F HA 0.488 5.015 4.527 -0.000 0.000 0.339 77 F C 0.820 176.608 175.800 -0.021 0.000 1.105 77 F CA -0.860 57.133 58.000 -0.012 0.000 1.087 77 F CB 1.589 40.585 39.000 -0.007 0.000 1.143 77 F HN 0.118 nan 8.300 nan 0.000 0.491 78 E N 2.170 122.468 120.200 0.164 0.000 2.349 78 E HA 0.161 4.511 4.350 -0.000 0.000 0.265 78 E C -0.408 176.219 176.600 0.044 0.000 1.064 78 E CA -0.504 55.935 56.400 0.065 0.000 0.886 78 E CB 0.889 30.606 29.700 0.027 0.000 1.036 78 E HN 0.502 nan 8.360 nan 0.000 0.413 79 K N 0.500 120.903 120.400 0.005 0.000 2.382 79 K HA 0.274 4.594 4.320 -0.000 0.000 0.275 79 K C -0.374 176.179 176.600 -0.077 0.000 1.009 79 K CA -0.021 56.247 56.287 -0.031 0.000 0.970 79 K CB 0.622 33.099 32.500 -0.039 0.000 0.934 79 K HN 0.421 nan 8.250 nan 0.000 0.479 80 A N 5.249 127.987 122.820 -0.137 0.000 2.431 80 A HA 0.341 4.661 4.320 -0.000 0.000 0.318 80 A C -2.399 174.949 177.584 -0.394 0.000 1.330 80 A CA -1.650 50.254 52.037 -0.221 0.000 0.804 80 A CB 0.398 19.272 19.000 -0.210 0.000 1.135 80 A HN 0.413 nan 8.150 nan 0.000 0.483 81 P HA 0.197 nan 4.420 nan 0.000 0.274 81 P C -1.022 176.051 177.300 -0.378 0.000 1.231 81 P CA 0.134 63.053 63.100 -0.301 0.000 0.790 81 P CB 0.707 32.320 31.700 -0.146 0.000 0.951 82 H N 2.021 121.055 119.070 -0.060 0.000 2.697 82 H HA 0.142 4.698 4.556 -0.000 0.000 0.270 82 H C 0.575 175.862 175.328 -0.069 0.000 1.188 82 H CA -0.288 55.720 56.048 -0.066 0.000 1.322 82 H CB 0.293 30.008 29.762 -0.078 0.000 1.405 82 H HN 0.371 nan 8.280 nan 0.000 0.502 83 D N 1.913 122.331 120.400 0.031 0.000 2.182 83 D HA -0.077 4.563 4.640 -0.000 0.000 0.201 83 D C 0.748 177.048 176.300 -0.000 0.000 0.986 83 D CA 1.166 55.167 54.000 0.002 0.000 0.847 83 D CB 0.734 41.530 40.800 -0.007 0.000 0.942 83 D HN 0.502 nan 8.370 nan 0.000 0.467 84 I N 3.434 124.011 120.570 0.012 0.000 2.306 84 I HA 0.145 4.315 4.170 -0.000 0.000 0.288 84 I C -2.091 174.006 176.117 -0.034 0.000 1.036 84 I CA -2.007 59.288 61.300 -0.009 0.000 1.221 84 I CB 1.439 39.439 38.000 -0.001 0.000 1.385 84 I HN -0.227 nan 8.210 nan 0.000 0.472 85 P HA -0.030 nan 4.420 nan 0.000 0.267 85 P C -0.789 176.369 177.300 -0.236 0.000 1.201 85 P CA 0.078 63.039 63.100 -0.231 0.000 0.775 85 P CB 0.758 32.170 31.700 -0.481 0.000 0.854 86 M N 2.600 122.036 119.600 -0.274 0.000 2.103 86 M HA 0.238 4.718 4.480 -0.000 0.000 0.350 86 M C -0.271 175.947 176.300 -0.137 0.000 1.100 86 M CA -0.551 54.638 55.300 -0.186 0.000 1.042 86 M CB 0.173 32.588 32.600 -0.308 0.000 1.368 86 M HN 0.280 nan 8.290 nan 0.000 0.404 87 Y N 0.596 120.887 120.300 -0.015 0.000 2.330 87 Y HA 0.189 4.739 4.550 -0.000 0.000 0.341 87 Y C 1.334 177.243 175.900 0.015 0.000 1.278 87 Y CA 0.114 58.222 58.100 0.014 0.000 1.453 87 Y CB 0.723 39.233 38.460 0.083 0.000 1.342 87 Y HN 0.615 nan 8.280 nan 0.000 0.590 88 S N 0.773 116.588 115.700 0.191 0.000 2.690 88 S HA 0.758 5.228 4.470 -0.000 0.000 0.285 88 S C -0.924 173.700 174.600 0.041 0.000 1.135 88 S CA -0.905 57.346 58.200 0.085 0.000 1.020 88 S CB 0.848 64.079 63.200 0.052 0.000 1.159 88 S HN 0.527 nan 8.310 nan 0.000 0.534 89 L N 0.657 121.862 121.223 -0.030 0.000 2.362 89 L HA 0.483 4.823 4.340 -0.000 0.000 0.271 89 L C -0.228 176.569 176.870 -0.122 0.000 1.002 89 L CA -0.777 53.994 54.840 -0.114 0.000 0.818 89 L CB 1.780 43.745 42.059 -0.157 0.000 1.298 89 L HN 0.725 nan 8.230 nan 0.000 0.420 90 N N 0.760 119.365 118.700 -0.160 0.000 2.508 90 N HA 0.146 4.886 4.740 -0.000 0.000 0.264 90 N C -1.266 174.112 175.510 -0.220 0.000 1.216 90 N CA -0.367 52.597 53.050 -0.143 0.000 0.943 90 N CB 0.770 39.181 38.487 -0.128 0.000 1.113 90 N HN 0.451 nan 8.380 nan 0.000 0.447 91 D N -0.184 120.080 120.400 -0.225 0.000 2.228 91 D HA 0.499 5.139 4.640 -0.000 0.000 0.247 91 D C -0.130 175.837 176.300 -0.556 0.000 0.995 91 D CA -0.259 53.483 54.000 -0.430 0.000 0.903 91 D CB 1.825 42.350 40.800 -0.459 0.000 1.205 91 D HN 0.528 nan 8.370 nan 0.000 0.459 92 G N -0.235 108.101 108.800 -0.773 0.000 2.571 92 G HA2 0.516 4.476 3.960 -0.000 0.000 0.304 92 G HA3 0.516 4.476 3.960 -0.000 0.000 0.304 92 G C -0.841 173.492 174.900 -0.946 0.000 1.314 92 G CA -0.555 44.203 45.100 -0.570 0.000 0.975 92 G HN 0.367 nan 8.290 nan 0.000 0.485 93 F N 0.445 120.325 119.950 -0.117 0.000 2.871 93 F HA 0.307 4.834 4.527 -0.000 0.000 0.344 93 F C 1.231 177.013 175.800 -0.030 0.000 1.078 93 F CA -0.049 57.808 58.000 -0.237 0.000 1.149 93 F CB 0.976 39.901 39.000 -0.127 0.000 1.087 93 F HN 0.527 nan 8.300 nan 0.000 0.557 94 S N -1.008 114.886 115.700 0.323 0.000 2.627 94 S HA 0.356 4.826 4.470 -0.000 0.000 0.283 94 S C 0.571 175.350 174.600 0.298 0.000 1.127 94 S CA -0.852 57.567 58.200 0.364 0.000 0.863 94 S CB 2.480 65.791 63.200 0.185 0.000 1.121 94 S HN 0.067 nan 8.310 nan 0.000 0.479 95 K N 0.350 120.734 120.400 -0.027 0.000 2.103 95 K HA -0.163 4.157 4.320 -0.000 0.000 0.207 95 K C 1.328 177.803 176.600 -0.208 0.000 1.048 95 K CA 1.903 57.783 56.287 -0.679 0.000 0.930 95 K CB -0.280 31.526 32.500 -1.157 0.000 0.716 95 K HN 0.642 nan 8.250 nan 0.000 0.444 96 E N 1.178 121.312 120.200 -0.109 0.000 2.058 96 E HA -0.184 4.166 4.350 -0.000 0.000 0.194 96 E C 1.698 178.349 176.600 0.085 0.000 0.997 96 E CA 1.622 58.005 56.400 -0.028 0.000 0.801 96 E CB -0.260 29.428 29.700 -0.020 0.000 0.746 96 E HN 0.358 nan 8.360 nan 0.000 0.450 97 D N 0.052 120.519 120.400 0.112 0.000 2.149 97 D HA -0.139 4.501 4.640 -0.000 0.000 0.198 97 D C 1.838 178.230 176.300 0.154 0.000 0.990 97 D CA 0.764 54.840 54.000 0.126 0.000 0.839 97 D CB -0.094 40.773 40.800 0.111 0.000 0.948 97 D HN 0.135 nan 8.370 nan 0.000 0.460 98 I N 0.224 120.901 120.570 0.178 0.000 2.202 98 I HA -0.196 3.973 4.170 -0.000 0.000 0.242 98 I C 2.255 178.443 176.117 0.119 0.000 1.091 98 I CA 0.878 62.268 61.300 0.150 0.000 1.368 98 I CB -1.164 36.939 38.000 0.171 0.000 1.058 98 I HN -0.084 nan 8.210 nan 0.000 0.410 99 F N 1.347 121.282 119.950 -0.025 0.000 2.293 99 F HA -0.048 4.479 4.527 -0.000 0.000 0.300 99 F C 2.567 178.373 175.800 0.009 0.000 1.086 99 F CA 1.071 59.054 58.000 -0.028 0.000 1.375 99 F CB -0.791 38.150 39.000 -0.098 0.000 1.045 99 F HN 0.011 nan 8.300 nan 0.000 0.516 100 A N -0.388 122.548 122.820 0.194 0.000 1.930 100 A HA -0.189 4.131 4.320 -0.000 0.000 0.217 100 A C 2.107 179.761 177.584 0.116 0.000 1.175 100 A CA 1.201 53.314 52.037 0.127 0.000 0.627 100 A CB -1.351 17.716 19.000 0.112 0.000 0.815 100 A HN 0.428 nan 8.150 nan 0.000 0.443 101 F N 1.247 121.193 119.950 -0.006 0.000 2.134 101 F HA -0.221 4.306 4.527 0.000 0.000 0.299 101 F C 1.853 177.643 175.800 -0.016 0.000 1.097 101 F CA 2.232 60.215 58.000 -0.028 0.000 1.264 101 F CB -0.257 38.700 39.000 -0.071 0.000 1.001 101 F HN 0.359 nan 8.300 nan 0.000 0.479 102 D N 0.061 120.373 120.400 -0.146 0.000 2.144 102 D HA -0.250 4.390 4.640 -0.000 0.000 0.199 102 D C 2.170 178.390 176.300 -0.133 0.000 0.984 102 D CA 1.610 55.494 54.000 -0.194 0.000 0.834 102 D CB -0.354 40.366 40.800 -0.133 0.000 0.955 102 D HN 0.580 nan 8.370 nan 0.000 0.465 103 E N -0.232 119.931 120.200 -0.061 0.000 2.051 103 E HA -0.220 4.130 4.350 -0.000 0.000 0.192 103 E C 2.228 178.787 176.600 -0.068 0.000 0.991 103 E CA 0.777 57.158 56.400 -0.032 0.000 0.799 103 E CB 0.069 29.778 29.700 0.014 0.000 0.748 103 E HN 0.269 nan 8.360 nan 0.000 0.449 104 R N -0.022 120.422 120.500 -0.094 0.000 2.096 104 R HA -0.104 4.236 4.340 -0.000 0.000 0.235 104 R C 2.472 178.686 176.300 -0.145 0.000 1.127 104 R CA 1.240 57.282 56.100 -0.096 0.000 0.968 104 R CB -0.249 30.007 30.300 -0.073 0.000 0.861 104 R HN 0.135 nan 8.270 nan 0.000 0.440 105 V N 1.086 120.845 119.914 -0.257 0.000 2.295 105 V HA -0.242 3.878 4.120 -0.000 0.000 0.246 105 V C 2.328 178.338 176.094 -0.139 0.000 1.049 105 V CA 1.727 63.884 62.300 -0.239 0.000 1.024 105 V CB -0.451 31.165 31.823 -0.345 0.000 0.648 105 V HN 0.303 nan 8.190 nan 0.000 0.447 106 R N -0.066 120.365 120.500 -0.114 0.000 2.092 106 R HA -0.173 4.167 4.340 -0.000 0.000 0.231 106 R C 2.416 178.679 176.300 -0.062 0.000 1.119 106 R CA 1.499 57.552 56.100 -0.079 0.000 0.970 106 R CB -0.325 29.942 30.300 -0.054 0.000 0.864 106 R HN 0.464 nan 8.270 nan 0.000 0.440 107 K N 0.688 121.054 120.400 -0.057 0.000 2.057 107 K HA -0.122 4.198 4.320 -0.000 0.000 0.207 107 K C 1.982 178.558 176.600 -0.040 0.000 1.049 107 K CA 1.495 57.758 56.287 -0.041 0.000 0.931 107 K CB -0.042 32.438 32.500 -0.033 0.000 0.714 107 K HN 0.156 nan 8.250 nan 0.000 0.440 108 A N 0.828 123.618 122.820 -0.050 0.000 1.930 108 A HA -0.034 4.286 4.320 -0.000 0.000 0.215 108 A C 1.929 179.487 177.584 -0.044 0.000 1.176 108 A CA 0.860 52.872 52.037 -0.041 0.000 0.632 108 A CB -0.203 18.773 19.000 -0.041 0.000 0.819 108 A HN 0.252 nan 8.150 nan 0.000 0.445 109 I N -1.275 119.259 120.570 -0.059 0.000 2.480 109 I HA 0.081 4.251 4.170 -0.000 0.000 0.251 109 I C 1.906 177.990 176.117 -0.056 0.000 1.124 109 I CA 1.518 62.780 61.300 -0.063 0.000 1.444 109 I CB -1.525 36.423 38.000 -0.087 0.000 1.098 109 I HN 0.526 nan 8.210 nan 0.000 0.428 110 G N 2.392 111.160 108.800 -0.053 0.000 2.132 110 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.234 110 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.234 110 G C 0.236 175.108 174.900 -0.048 0.000 0.989 110 G CA 0.503 45.576 45.100 -0.044 0.000 0.676 110 G HN 0.585 nan 8.290 nan 0.000 0.522 111 K N -1.837 118.527 120.400 -0.060 0.000 2.642 111 K HA 0.590 4.910 4.320 -0.000 0.000 0.290 111 K C -3.458 173.094 176.600 -0.079 0.000 1.006 111 K CA -1.855 54.395 56.287 -0.063 0.000 0.869 111 K CB 0.817 33.278 32.500 -0.065 0.000 1.499 111 K HN -0.042 nan 8.250 nan 0.000 0.403 112 P HA 0.142 nan 4.420 nan 0.000 0.269 112 P C -1.034 176.179 177.300 -0.145 0.000 1.215 112 P CA -0.510 62.538 63.100 -0.088 0.000 0.780 112 P CB 0.689 32.351 31.700 -0.063 0.000 0.898 113 V N 1.154 120.936 119.914 -0.220 0.000 2.876 113 V HA 0.679 4.799 4.120 -0.000 0.000 0.312 113 V C 0.013 175.803 176.094 -0.507 0.000 1.085 113 V CA -1.005 61.075 62.300 -0.367 0.000 0.945 113 V CB 1.975 33.514 31.823 -0.473 0.000 1.017 113 V HN 0.662 nan 8.190 nan 0.000 0.428 114 A N 2.606 125.163 122.820 -0.439 0.000 2.316 114 A HA 0.822 5.142 4.320 -0.000 0.000 0.284 114 A C -1.424 175.866 177.584 -0.489 0.000 1.115 114 A CA -0.154 51.669 52.037 -0.356 0.000 0.812 114 A CB 0.394 19.255 19.000 -0.232 0.000 1.064 114 A HN 0.710 nan 8.150 nan 0.000 0.489 115 Y N -0.135 120.124 120.300 -0.069 0.000 2.425 115 Y HA 0.444 4.994 4.550 -0.000 0.000 0.344 115 Y C 0.245 176.103 175.900 -0.070 0.000 0.969 115 Y CA -0.633 57.446 58.100 -0.035 0.000 1.052 115 Y CB 1.863 40.319 38.460 -0.006 0.000 1.215 115 Y HN 0.756 nan 8.280 nan 0.000 0.451 116 C N 4.186 123.565 119.300 0.131 0.000 2.325 116 C HA 0.692 5.152 4.460 -0.000 0.000 0.347 116 C C -0.111 174.881 174.990 0.002 0.000 1.263 116 C CA -0.510 58.559 59.018 0.085 0.000 1.806 116 C CB -1.918 25.911 27.740 0.149 0.000 2.405 116 C HN 0.898 nan 8.230 nan 0.000 0.537 117 C N 6.177 125.372 119.300 -0.176 0.000 2.329 117 C HA 0.722 5.182 4.460 -0.000 0.000 0.329 117 C C -0.165 174.597 174.990 -0.380 0.000 1.275 117 C CA -0.362 58.413 59.018 -0.405 0.000 1.726 117 C CB 0.268 27.453 27.740 -0.925 0.000 2.291 117 C HN 0.888 nan 8.230 nan 0.000 0.514 118 E N 1.539 121.614 120.200 -0.208 0.000 2.393 118 E HA 0.515 4.865 4.350 -0.000 0.000 0.273 118 E C -1.329 175.220 176.600 -0.085 0.000 0.918 118 E CA -0.750 55.570 56.400 -0.134 0.000 0.773 118 E CB 1.403 31.000 29.700 -0.170 0.000 1.275 118 E HN 0.479 nan 8.360 nan 0.000 0.451 119 L N 1.592 122.734 121.223 -0.136 0.000 2.380 119 L HA 0.283 4.623 4.340 -0.000 0.000 0.273 119 L C 0.338 177.109 176.870 -0.165 0.000 1.138 119 L CA -0.290 54.466 54.840 -0.140 0.000 0.832 119 L CB 0.294 42.266 42.059 -0.145 0.000 1.124 119 L HN 0.339 nan 8.230 nan 0.000 0.454 120 K N 3.950 124.257 120.400 -0.154 0.000 2.284 120 K HA 0.286 4.606 4.320 -0.000 0.000 0.287 120 K C -0.598 175.946 176.600 -0.093 0.000 1.081 120 K CA -0.650 55.542 56.287 -0.158 0.000 0.910 120 K CB 0.501 32.890 32.500 -0.184 0.000 1.088 120 K HN 0.374 nan 8.250 nan 0.000 0.478 121 I N 3.674 124.195 120.570 -0.082 0.000 2.371 121 I HA 0.009 4.179 4.170 -0.000 0.000 0.290 121 I C 0.272 176.385 176.117 -0.006 0.000 1.028 121 I CA -0.352 60.917 61.300 -0.052 0.000 1.345 121 I CB 0.949 38.904 38.000 -0.075 0.000 1.407 121 I HN 0.628 nan 8.210 nan 0.000 0.501 122 D N 5.916 126.322 120.400 0.010 0.000 2.517 122 D HA 0.459 5.099 4.640 -0.000 0.000 0.220 122 D C 0.321 176.654 176.300 0.055 0.000 1.158 122 D CA 0.171 54.186 54.000 0.026 0.000 0.992 122 D CB 0.196 41.010 40.800 0.023 0.000 1.058 122 D HN 0.792 nan 8.370 nan 0.000 0.516 123 G N 1.271 110.115 108.800 0.074 0.000 3.085 123 G HA2 0.444 4.404 3.960 -0.000 0.000 0.264 123 G HA3 0.444 4.404 3.960 -0.000 0.000 0.264 123 G C -1.453 173.488 174.900 0.067 0.000 1.206 123 G CA -0.606 44.556 45.100 0.102 0.000 0.809 123 G HN 0.315 nan 8.290 nan 0.000 0.592 124 L N 1.232 122.491 121.223 0.061 0.000 2.296 124 L HA 0.786 5.126 4.340 -0.000 0.000 0.286 124 L C 0.723 177.617 176.870 0.040 0.000 1.023 124 L CA -0.577 54.282 54.840 0.032 0.000 0.812 124 L CB 1.005 43.065 42.059 0.002 0.000 1.223 124 L HN 0.778 nan 8.230 nan 0.000 0.421 125 A N 6.670 129.511 122.820 0.035 0.000 2.477 125 A HA 0.555 4.875 4.320 -0.000 0.000 0.246 125 A C -0.211 177.369 177.584 -0.008 0.000 1.078 125 A CA -0.060 51.994 52.037 0.028 0.000 0.770 125 A CB -0.395 18.620 19.000 0.026 0.000 1.011 125 A HN 0.787 nan 8.150 nan 0.000 0.494 126 I N -0.976 119.576 120.570 -0.030 0.000 2.934 126 I HA 0.787 4.957 4.170 -0.000 0.000 0.306 126 I C -0.334 175.741 176.117 -0.070 0.000 1.110 126 I CA -0.704 60.576 61.300 -0.033 0.000 1.019 126 I CB 2.404 40.395 38.000 -0.015 0.000 1.227 126 I HN 0.412 nan 8.210 nan 0.000 0.434 127 S N 4.294 119.979 115.700 -0.025 0.000 2.647 127 S HA 0.706 5.176 4.470 -0.000 0.000 0.300 127 S C -1.017 173.614 174.600 0.052 0.000 1.129 127 S CA -0.626 57.555 58.200 -0.031 0.000 1.029 127 S CB 0.956 64.139 63.200 -0.027 0.000 1.007 127 S HN 0.566 nan 8.310 nan 0.000 0.484 128 L N 5.012 126.278 121.223 0.072 0.000 2.298 128 L HA 0.605 4.945 4.340 -0.000 0.000 0.284 128 L C 0.266 177.256 176.870 0.200 0.000 1.013 128 L CA -0.689 54.289 54.840 0.230 0.000 0.824 128 L CB 1.440 43.721 42.059 0.372 0.000 1.221 128 L HN 0.505 nan 8.230 nan 0.000 0.418 129 R N 2.811 123.331 120.500 0.033 0.000 2.312 129 R HA 0.483 4.823 4.340 -0.000 0.000 0.311 129 R C -1.649 174.560 176.300 -0.151 0.000 1.004 129 R CA -0.387 55.711 56.100 -0.003 0.000 0.902 129 R CB 0.938 31.192 30.300 -0.077 0.000 1.073 129 R HN 0.440 nan 8.270 nan 0.000 0.457 130 Y N 1.845 122.208 120.300 0.105 0.000 2.409 130 Y HA 0.303 4.853 4.550 -0.000 0.000 0.343 130 Y C -0.316 175.619 175.900 0.059 0.000 0.973 130 Y CA -0.688 57.487 58.100 0.125 0.000 1.064 130 Y CB 2.393 40.971 38.460 0.196 0.000 1.207 130 Y HN 0.475 nan 8.280 nan 0.000 0.452 131 E N 2.157 122.445 120.200 0.147 0.000 2.216 131 E HA 0.268 4.618 4.350 -0.000 0.000 0.260 131 E C -0.862 175.795 176.600 0.095 0.000 0.880 131 E CA -0.757 55.695 56.400 0.087 0.000 0.765 131 E CB 1.140 30.854 29.700 0.022 0.000 1.174 131 E HN 0.761 nan 8.360 nan 0.000 0.417 132 N N 2.081 120.834 118.700 0.088 0.000 2.747 132 N HA -0.272 4.468 4.740 -0.000 0.000 0.249 132 N C 0.726 176.292 175.510 0.092 0.000 1.107 132 N CA 0.291 53.383 53.050 0.070 0.000 0.707 132 N CB -0.689 37.826 38.487 0.046 0.000 1.054 132 N HN 0.970 nan 8.380 nan 0.000 0.555 133 G N -2.160 106.726 108.800 0.143 0.000 2.205 133 G HA2 -0.332 3.628 3.960 -0.000 0.000 0.261 133 G HA3 -0.332 3.628 3.960 -0.000 0.000 0.261 133 G C 0.144 175.215 174.900 0.286 0.000 0.980 133 G CA 0.331 45.529 45.100 0.164 0.000 0.632 133 G HN 0.397 nan 8.290 nan 0.000 0.533 134 V N 1.481 121.545 119.914 0.250 0.000 2.465 134 V HA 0.541 4.661 4.120 -0.000 0.000 0.279 134 V C 0.569 176.768 176.094 0.174 0.000 1.045 134 V CA -0.682 61.748 62.300 0.216 0.000 0.938 134 V CB 1.430 33.310 31.823 0.094 0.000 0.986 134 V HN 0.371 nan 8.190 nan 0.000 0.467 135 F N 5.923 125.825 119.950 -0.080 0.000 2.533 135 F HA 0.276 4.803 4.527 0.000 0.000 0.378 135 F C 1.021 176.651 175.800 -0.284 0.000 1.070 135 F CA 0.034 57.720 58.000 -0.523 0.000 1.172 135 F CB 0.949 39.749 39.000 -0.334 0.000 1.085 135 F HN 0.415 nan 8.300 nan 0.000 0.552 136 V N 2.964 122.427 119.914 -0.751 0.000 3.572 136 V HA 0.430 4.550 4.120 -0.000 0.000 0.260 136 V C 0.194 175.863 176.094 -0.709 0.000 1.324 136 V CA -0.141 61.809 62.300 -0.583 0.000 1.068 136 V CB 0.019 31.670 31.823 -0.286 0.000 0.837 136 V HN 0.772 nan 8.190 nan 0.000 0.450 137 R N -0.006 119.947 120.500 -0.912 0.000 2.535 137 R HA 0.614 4.954 4.340 -0.000 0.000 0.274 137 R C -0.846 175.173 176.300 -0.469 0.000 1.090 137 R CA 0.100 55.836 56.100 -0.606 0.000 0.930 137 R CB 2.050 32.174 30.300 -0.293 0.000 1.223 137 R HN 0.458 nan 8.270 nan 0.000 0.441 138 G N 1.611 110.282 108.800 -0.216 0.000 2.544 138 G HA2 0.730 4.689 3.960 -0.000 0.000 0.313 138 G HA3 0.730 4.689 3.960 -0.000 0.000 0.313 138 G C -1.444 173.465 174.900 0.016 0.000 1.316 138 G CA -0.310 44.864 45.100 0.122 0.000 0.944 138 G HN 0.644 nan 8.290 nan 0.000 0.489 139 A N 1.901 124.743 122.820 0.037 0.000 2.498 139 A HA 0.911 5.231 4.320 -0.000 0.000 0.298 139 A C 0.283 177.895 177.584 0.046 0.000 1.075 139 A CA -0.334 51.715 52.037 0.020 0.000 0.714 139 A CB 1.406 20.439 19.000 0.054 0.000 1.299 139 A HN 1.389 nan 8.150 nan 0.000 0.407 140 T N -1.257 113.302 114.554 0.009 0.000 2.849 140 T HA 0.369 4.719 4.350 -0.000 0.000 0.284 140 T C 1.072 175.849 174.700 0.127 0.000 1.004 140 T CA -0.176 61.933 62.100 0.015 0.000 1.021 140 T CB 1.002 69.846 68.868 -0.040 0.000 1.013 140 T HN 0.743 nan 8.240 nan 0.000 0.527 141 R N 0.642 121.177 120.500 0.058 0.000 2.115 141 R HA 0.159 4.499 4.340 -0.000 0.000 0.226 141 R C 1.787 178.158 176.300 0.118 0.000 1.100 141 R CA 1.370 57.489 56.100 0.033 0.000 0.980 141 R CB -1.142 29.135 30.300 -0.040 0.000 0.875 141 R HN 1.080 nan 8.270 nan 0.000 0.445 142 G N 0.871 109.714 108.800 0.071 0.000 2.622 142 G HA2 -0.443 3.517 3.960 -0.000 0.000 0.307 142 G HA3 -0.443 3.517 3.960 -0.000 0.000 0.307 142 G C 0.105 175.028 174.900 0.039 0.000 1.226 142 G CA 0.724 45.856 45.100 0.053 0.000 0.997 142 G HN 0.624 nan 8.290 nan 0.000 0.551 143 D N 0.866 121.288 120.400 0.036 0.000 2.342 143 D HA 0.432 5.072 4.640 -0.000 0.000 0.221 143 D C 1.672 177.970 176.300 -0.002 0.000 1.101 143 D CA 1.276 55.284 54.000 0.014 0.000 0.837 143 D CB 0.090 40.893 40.800 0.006 0.000 0.938 143 D HN 2.066 nan 8.370 nan 0.000 0.508 144 G N 0.129 108.939 108.800 0.018 0.000 2.345 144 G HA2 -0.336 3.624 3.960 -0.000 0.000 0.218 144 G HA3 -0.336 3.624 3.960 -0.000 0.000 0.218 144 G C 1.255 176.159 174.900 0.006 0.000 1.058 144 G CA 0.572 45.644 45.100 -0.047 0.000 0.632 144 G HN 0.633 nan 8.290 nan 0.000 0.508 145 T N -2.263 112.316 114.554 0.040 0.000 2.959 145 T HA 0.617 4.967 4.350 -0.000 0.000 0.254 145 T C 0.261 174.972 174.700 0.019 0.000 1.003 145 T CA 0.821 62.945 62.100 0.040 0.000 0.950 145 T CB 1.205 70.052 68.868 -0.036 0.000 1.090 145 T HN 1.084 nan 8.240 nan 0.000 0.503 146 V N 0.966 120.890 119.914 0.017 0.000 2.655 146 V HA 0.775 4.895 4.120 -0.000 0.000 0.301 146 V C 0.320 176.381 176.094 -0.054 0.000 1.082 146 V CA -0.546 61.694 62.300 -0.099 0.000 0.899 146 V CB 1.493 33.274 31.823 -0.069 0.000 1.014 146 V HN 0.582 nan 8.190 nan 0.000 0.429 147 G N 3.321 112.028 108.800 -0.156 0.000 3.217 147 G HA2 0.742 4.702 3.960 -0.000 0.000 0.213 147 G HA3 0.742 4.702 3.960 -0.000 0.000 0.213 147 G C -1.046 173.812 174.900 -0.069 0.000 1.294 147 G CA -0.516 44.568 45.100 -0.028 0.000 0.987 147 G HN 0.581 nan 8.290 nan 0.000 0.584 148 E N -0.147 120.014 120.200 -0.064 0.000 2.183 148 E HA 0.209 4.559 4.350 -0.000 0.000 0.271 148 E C -0.884 175.638 176.600 -0.131 0.000 0.919 148 E CA -0.487 55.864 56.400 -0.083 0.000 0.781 148 E CB 2.321 31.936 29.700 -0.141 0.000 1.140 148 E HN 0.465 nan 8.360 nan 0.000 0.402 149 N N 3.567 122.226 118.700 -0.068 0.000 2.415 149 N HA 0.098 4.838 4.740 -0.000 0.000 0.250 149 N C 0.148 175.606 175.510 -0.088 0.000 1.127 149 N CA -0.112 52.900 53.050 -0.064 0.000 0.945 149 N CB 0.174 38.650 38.487 -0.017 0.000 1.196 149 N HN 0.471 nan 8.380 nan 0.000 0.499 150 I N 0.786 121.252 120.570 -0.174 0.000 3.637 150 I HA 0.251 4.421 4.170 -0.000 0.000 0.342 150 I C 0.744 176.853 176.117 -0.013 0.000 1.545 150 I CA -0.597 60.579 61.300 -0.207 0.000 1.126 150 I CB 0.331 38.105 38.000 -0.377 0.000 1.375 150 I HN 0.269 nan 8.210 nan 0.000 0.467 151 T N 1.013 115.575 114.554 0.014 0.000 2.665 151 T HA -0.156 4.194 4.350 -0.000 0.000 0.268 151 T C 1.722 176.514 174.700 0.154 0.000 1.035 151 T CA 1.999 64.130 62.100 0.053 0.000 1.151 151 T CB -0.117 68.674 68.868 -0.129 0.000 0.862 151 T HN 0.471 nan 8.240 nan 0.000 0.438 152 E N 1.287 121.553 120.200 0.109 0.000 2.077 152 E HA -0.083 4.267 4.350 -0.000 0.000 0.193 152 E C 2.248 178.917 176.600 0.115 0.000 0.989 152 E CA 0.848 57.318 56.400 0.117 0.000 0.800 152 E CB -0.517 29.246 29.700 0.106 0.000 0.746 152 E HN 0.425 nan 8.360 nan 0.000 0.452 153 N N 0.691 119.456 118.700 0.108 0.000 2.142 153 N HA -0.076 4.664 4.740 -0.000 0.000 0.186 153 N C 2.007 177.541 175.510 0.040 0.000 1.023 153 N CA 0.601 53.694 53.050 0.072 0.000 0.852 153 N CB -0.332 38.187 38.487 0.053 0.000 0.998 153 N HN 0.170 nan 8.380 nan 0.000 0.424 154 L N 0.643 121.904 121.223 0.063 0.000 2.362 154 L HA -0.007 4.333 4.340 -0.000 0.000 0.219 154 L C 2.072 178.916 176.870 -0.042 0.000 1.134 154 L CA 0.552 55.401 54.840 0.015 0.000 0.807 154 L CB -0.124 41.985 42.059 0.083 0.000 0.927 154 L HN 0.097 nan 8.230 nan 0.000 0.447 155 R N -0.482 120.059 120.500 0.068 0.000 2.189 155 R HA -0.105 4.235 4.340 -0.000 0.000 0.223 155 R C 2.158 178.445 176.300 -0.023 0.000 1.092 155 R CA 1.650 57.772 56.100 0.037 0.000 0.989 155 R CB -0.322 30.057 30.300 0.132 0.000 0.876 155 R HN 0.456 nan 8.270 nan 0.000 0.457 156 T N -2.695 111.845 114.554 -0.023 0.000 3.081 156 T HA 0.119 4.469 4.350 -0.000 0.000 0.250 156 T C 0.746 175.382 174.700 -0.106 0.000 1.100 156 T CA -0.171 61.903 62.100 -0.043 0.000 1.038 156 T CB 0.213 69.072 68.868 -0.015 0.000 0.962 156 T HN -0.183 nan 8.240 nan 0.000 0.516 157 V N 4.034 123.869 119.914 -0.132 0.000 2.397 157 V HA 0.224 4.344 4.120 -0.000 0.000 0.262 157 V C 1.501 177.447 176.094 -0.247 0.000 1.047 157 V CA -0.714 61.475 62.300 -0.185 0.000 1.003 157 V CB 0.337 32.059 31.823 -0.169 0.000 1.037 157 V HN 0.371 nan 8.190 nan 0.000 0.480 158 R N 3.102 123.379 120.500 -0.371 0.000 2.154 158 R HA -0.149 4.191 4.340 -0.000 0.000 0.248 158 R C 2.177 178.222 176.300 -0.425 0.000 1.155 158 R CA 1.653 57.391 56.100 -0.603 0.000 0.979 158 R CB -0.857 28.586 30.300 -1.429 0.000 0.869 158 R HN 0.838 nan 8.270 nan 0.000 0.452 159 S N -0.513 115.023 115.700 -0.273 0.000 2.558 159 S HA 0.076 4.546 4.470 -0.000 0.000 0.217 159 S C 0.856 175.416 174.600 -0.067 0.000 0.975 159 S CA -0.363 57.773 58.200 -0.107 0.000 0.912 159 S CB 0.171 63.313 63.200 -0.097 0.000 0.776 159 S HN -0.077 nan 8.310 nan 0.000 0.526 160 V N 5.462 125.306 119.914 -0.116 0.000 2.389 160 V HA 0.326 4.446 4.120 -0.000 0.000 0.264 160 V C -2.077 173.951 176.094 -0.110 0.000 1.049 160 V CA -2.029 60.209 62.300 -0.104 0.000 0.932 160 V CB 0.543 32.217 31.823 -0.249 0.000 1.011 160 V HN 0.338 nan 8.190 nan 0.000 0.475 161 P HA 0.140 nan 4.420 nan 0.000 0.271 161 P C 0.448 177.783 177.300 0.058 0.000 1.216 161 P CA -0.197 62.876 63.100 -0.046 0.000 0.771 161 P CB 1.018 32.593 31.700 -0.210 0.000 0.864 162 M N 1.592 121.228 119.600 0.060 0.000 2.435 162 M HA 0.079 4.559 4.480 -0.000 0.000 0.265 162 M C 1.094 177.532 176.300 0.230 0.000 1.104 162 M CA 0.995 56.378 55.300 0.139 0.000 1.140 162 M CB -0.468 32.190 32.600 0.097 0.000 1.372 162 M HN 0.417 nan 8.290 nan 0.000 0.456 163 R N 0.571 121.159 120.500 0.147 0.000 2.515 163 R HA 0.509 4.849 4.340 -0.000 0.000 0.291 163 R C -1.488 174.820 176.300 0.013 0.000 1.046 163 R CA -0.340 55.834 56.100 0.122 0.000 0.914 163 R CB 1.742 32.085 30.300 0.071 0.000 1.191 163 R HN 0.130 nan 8.270 nan 0.000 0.435 164 L N 3.042 124.250 121.223 -0.023 0.000 2.436 164 L HA 0.216 4.556 4.340 -0.000 0.000 0.265 164 L C 1.936 178.743 176.870 -0.104 0.000 1.168 164 L CA -0.302 54.439 54.840 -0.165 0.000 0.815 164 L CB 1.425 43.340 42.059 -0.240 0.000 1.109 164 L HN 0.849 nan 8.230 nan 0.000 0.462 165 T N -1.944 112.528 114.554 -0.137 0.000 2.759 165 T HA -0.085 4.265 4.350 -0.000 0.000 0.269 165 T C 0.630 175.290 174.700 -0.066 0.000 1.042 165 T CA 0.823 62.861 62.100 -0.102 0.000 1.140 165 T CB -0.109 68.682 68.868 -0.127 0.000 0.864 165 T HN 0.446 nan 8.240 nan 0.000 0.455 166 E N 2.505 122.666 120.200 -0.065 0.000 2.175 166 E HA 0.256 4.606 4.350 -0.000 0.000 0.278 166 E C -2.443 174.148 176.600 -0.015 0.000 0.969 166 E CA -2.855 53.525 56.400 -0.033 0.000 0.796 166 E CB 1.585 31.268 29.700 -0.028 0.000 1.104 166 E HN 0.222 nan 8.360 nan 0.000 0.395 167 P HA 0.075 nan 4.420 nan 0.000 0.237 167 P C 0.178 177.501 177.300 0.038 0.000 1.701 167 P CA 0.210 63.326 63.100 0.026 0.000 0.955 167 P CB -0.321 31.392 31.700 0.022 0.000 1.937 168 I N -0.052 120.541 120.570 0.039 0.000 2.532 168 I HA 0.173 4.343 4.170 -0.000 0.000 0.292 168 I C -0.204 175.967 176.117 0.090 0.000 1.014 168 I CA -0.402 60.928 61.300 0.051 0.000 1.340 168 I CB 1.174 39.197 38.000 0.038 0.000 1.422 168 I HN -0.088 nan 8.210 nan 0.000 0.528 169 S N 6.604 122.353 115.700 0.081 0.000 2.461 169 S HA 0.558 5.028 4.470 -0.000 0.000 0.322 169 S C -0.655 173.997 174.600 0.087 0.000 1.063 169 S CA -0.478 57.781 58.200 0.099 0.000 1.120 169 S CB 1.075 64.313 63.200 0.064 0.000 0.968 169 S HN 0.504 nan 8.310 nan 0.000 0.467 170 V N 3.078 123.072 119.914 0.132 0.000 3.216 170 V HA 0.630 4.750 4.120 -0.000 0.000 0.302 170 V C -1.808 174.360 176.094 0.122 0.000 1.286 170 V CA -0.854 61.493 62.300 0.078 0.000 1.048 170 V CB 2.529 34.376 31.823 0.040 0.000 1.081 170 V HN 0.792 nan 8.190 nan 0.000 0.442 171 E N 2.193 122.403 120.200 0.015 0.000 2.220 171 E HA 0.624 4.974 4.350 -0.000 0.000 0.256 171 E C -1.051 175.481 176.600 -0.112 0.000 0.881 171 E CA -0.574 55.833 56.400 0.012 0.000 0.766 171 E CB 1.836 31.530 29.700 -0.010 0.000 1.187 171 E HN 0.909 nan 8.360 nan 0.000 0.419 172 V N 1.848 121.673 119.914 -0.148 0.000 2.617 172 V HA 0.702 4.822 4.120 -0.000 0.000 0.298 172 V C -0.272 175.641 176.094 -0.301 0.000 1.048 172 V CA -0.743 61.346 62.300 -0.352 0.000 0.964 172 V CB 1.534 32.894 31.823 -0.772 0.000 1.004 172 V HN 0.627 nan 8.190 nan 0.000 0.466 173 R N 2.184 122.463 120.500 -0.368 0.000 2.750 173 R HA 0.890 5.230 4.340 -0.000 0.000 0.281 173 R C 0.151 176.088 176.300 -0.605 0.000 0.972 173 R CA -0.041 55.828 56.100 -0.385 0.000 0.912 173 R CB 2.339 32.438 30.300 -0.335 0.000 1.187 173 R HN 1.204 nan 8.270 nan 0.000 0.464 174 G N 0.734 109.259 108.800 -0.459 0.000 2.529 174 G HA2 0.244 4.204 3.960 -0.000 0.000 0.238 174 G HA3 0.244 4.204 3.960 -0.000 0.000 0.238 174 G C -1.655 173.228 174.900 -0.028 0.000 1.207 174 G CA -0.357 44.506 45.100 -0.396 0.000 0.928 174 G HN 0.393 nan 8.290 nan 0.000 0.495 175 E N -1.229 119.050 120.200 0.131 0.000 2.248 175 E HA 0.573 4.923 4.350 -0.000 0.000 0.267 175 E C -1.241 175.463 176.600 0.173 0.000 0.877 175 E CA -0.505 55.999 56.400 0.174 0.000 0.759 175 E CB 2.052 31.898 29.700 0.243 0.000 1.182 175 E HN 0.683 nan 8.360 nan 0.000 0.418 176 C N 6.404 125.772 119.300 0.113 0.000 2.298 176 C HA 0.841 5.301 4.460 -0.000 0.000 0.323 176 C C -1.285 173.760 174.990 0.091 0.000 1.284 176 C CA -0.325 58.715 59.018 0.037 0.000 1.577 176 C CB -1.352 26.367 27.740 -0.036 0.000 2.249 176 C HN 0.684 nan 8.230 nan 0.000 0.497 177 Y N 3.149 123.408 120.300 -0.069 0.000 2.669 177 Y HA 0.738 5.288 4.550 -0.000 0.000 0.335 177 Y C -0.816 175.055 175.900 -0.048 0.000 1.116 177 Y CA -1.843 56.230 58.100 -0.046 0.000 1.081 177 Y CB 1.258 39.711 38.460 -0.013 0.000 1.297 177 Y HN 0.625 nan 8.280 nan 0.000 0.484 178 M N 3.463 123.082 119.600 0.033 0.000 2.114 178 M HA 0.541 5.021 4.480 -0.000 0.000 0.332 178 M C -2.865 173.551 176.300 0.192 0.000 1.014 178 M CA -2.030 53.259 55.300 -0.019 0.000 0.956 178 M CB 1.687 34.310 32.600 0.040 0.000 1.551 178 M HN 0.491 nan 8.290 nan 0.000 0.427 179 P HA 0.044 nan 4.420 nan 0.000 0.268 179 P C -0.260 177.194 177.300 0.256 0.000 1.208 179 P CA 0.133 63.416 63.100 0.304 0.000 0.777 179 P CB 0.581 32.398 31.700 0.195 0.000 0.875 180 K N 1.026 121.573 120.400 0.245 0.000 2.020 180 K HA -0.241 4.079 4.320 -0.000 0.000 0.212 180 K C 1.957 178.707 176.600 0.250 0.000 1.050 180 K CA 1.556 57.981 56.287 0.230 0.000 0.929 180 K CB -0.274 32.320 32.500 0.157 0.000 0.714 180 K HN 0.464 nan 8.250 nan 0.000 0.443 181 Q N 0.474 120.377 119.800 0.172 0.000 2.124 181 Q HA -0.090 4.250 4.340 -0.000 0.000 0.202 181 Q C 2.230 178.303 176.000 0.123 0.000 0.977 181 Q CA 1.416 57.297 55.803 0.129 0.000 0.850 181 Q CB -0.317 28.476 28.738 0.091 0.000 0.901 181 Q HN 0.218 nan 8.270 nan 0.000 0.429 182 S N 0.595 116.377 115.700 0.136 0.000 2.383 182 S HA -0.084 4.386 4.470 -0.000 0.000 0.227 182 S C 1.553 176.240 174.600 0.145 0.000 1.026 182 S CA 0.799 59.065 58.200 0.110 0.000 0.981 182 S CB -0.330 62.920 63.200 0.082 0.000 0.818 182 S HN 0.457 nan 8.310 nan 0.000 0.472 183 F N 2.355 122.339 119.950 0.057 0.000 2.146 183 F HA -0.112 4.415 4.527 0.001 0.000 0.298 183 F C 2.059 177.909 175.800 0.084 0.000 1.096 183 F CA 0.980 59.023 58.000 0.071 0.000 1.275 183 F CB -0.338 38.710 39.000 0.079 0.000 1.008 183 F HN -0.057 nan 8.300 nan 0.000 0.480 184 V N 0.974 120.879 119.914 -0.015 0.000 2.295 184 V HA -0.329 3.791 4.120 -0.000 0.000 0.246 184 V C 2.814 178.838 176.094 -0.117 0.000 1.049 184 V CA 1.905 64.130 62.300 -0.125 0.000 1.024 184 V CB -1.588 30.253 31.823 0.030 0.000 0.648 184 V HN 0.517 nan 8.190 nan 0.000 0.447 185 A N -0.157 122.644 122.820 -0.033 0.000 1.908 185 A HA -0.218 4.102 4.320 -0.000 0.000 0.218 185 A C 2.175 179.740 177.584 -0.031 0.000 1.181 185 A CA 2.210 54.236 52.037 -0.018 0.000 0.627 185 A CB -0.630 18.380 19.000 0.015 0.000 0.818 185 A HN 0.463 nan 8.150 nan 0.000 0.445 186 L N 0.315 121.522 121.223 -0.028 0.000 2.046 186 L HA -0.151 4.189 4.340 -0.000 0.000 0.208 186 L C 1.788 178.641 176.870 -0.028 0.000 1.077 186 L CA 2.357 57.201 54.840 0.008 0.000 0.747 186 L CB -0.906 41.197 42.059 0.074 0.000 0.896 186 L HN 0.315 nan 8.230 nan 0.000 0.432 187 N N -0.204 118.405 118.700 -0.151 0.000 2.166 187 N HA -0.201 4.539 4.740 -0.000 0.000 0.186 187 N C 1.816 177.262 175.510 -0.107 0.000 1.019 187 N CA 1.220 54.170 53.050 -0.166 0.000 0.856 187 N CB -0.164 38.118 38.487 -0.341 0.000 0.993 187 N HN 0.470 nan 8.380 nan 0.000 0.426 188 E N 1.369 121.513 120.200 -0.093 0.000 2.077 188 E HA -0.157 4.193 4.350 -0.000 0.000 0.193 188 E C 1.732 178.310 176.600 -0.037 0.000 0.989 188 E CA 1.252 57.618 56.400 -0.056 0.000 0.800 188 E CB -0.241 29.434 29.700 -0.042 0.000 0.746 188 E HN 0.438 nan 8.360 nan 0.000 0.452 189 E N -0.205 119.979 120.200 -0.026 0.000 2.110 189 E HA -0.199 4.151 4.350 -0.000 0.000 0.193 189 E C 2.133 178.722 176.600 -0.017 0.000 0.988 189 E CA 0.931 57.324 56.400 -0.011 0.000 0.804 189 E CB 0.008 29.712 29.700 0.005 0.000 0.745 189 E HN 0.192 nan 8.360 nan 0.000 0.458 190 R N 0.224 120.706 120.500 -0.029 0.000 2.092 190 R HA -0.073 4.267 4.340 -0.000 0.000 0.231 190 R C 2.334 178.602 176.300 -0.053 0.000 1.119 190 R CA 1.163 57.234 56.100 -0.049 0.000 0.970 190 R CB -0.084 30.162 30.300 -0.090 0.000 0.864 190 R HN 0.190 nan 8.270 nan 0.000 0.440 191 E N 0.936 121.105 120.200 -0.051 0.000 2.110 191 E HA -0.203 4.147 4.350 -0.000 0.000 0.193 191 E C 1.795 178.377 176.600 -0.030 0.000 0.988 191 E CA 1.172 57.547 56.400 -0.043 0.000 0.804 191 E CB 0.033 29.709 29.700 -0.041 0.000 0.745 191 E HN 0.462 nan 8.360 nan 0.000 0.458 192 E N 0.607 120.792 120.200 -0.025 0.000 2.153 192 E HA -0.103 4.247 4.350 -0.000 0.000 0.194 192 E C 1.247 177.837 176.600 -0.016 0.000 0.988 192 E CA 0.627 57.017 56.400 -0.017 0.000 0.811 192 E CB 0.063 29.756 29.700 -0.012 0.000 0.746 192 E HN 0.145 nan 8.360 nan 0.000 0.466 193 N N -0.366 118.323 118.700 -0.019 0.000 2.268 193 N HA 0.045 4.785 4.740 -0.000 0.000 0.204 193 N C 0.593 176.089 175.510 -0.023 0.000 1.124 193 N CA 0.777 53.817 53.050 -0.017 0.000 0.838 193 N CB 1.274 39.753 38.487 -0.013 0.000 0.994 193 N HN 0.207 nan 8.380 nan 0.000 0.489 194 G N 1.117 109.900 108.800 -0.027 0.000 2.179 194 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.257 194 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.257 194 G C -0.047 174.828 174.900 -0.041 0.000 1.010 194 G CA 0.231 45.312 45.100 -0.030 0.000 0.736 194 G HN 0.404 nan 8.290 nan 0.000 0.513 195 Q N -0.154 119.613 119.800 -0.056 0.000 2.193 195 Q HA 0.466 4.806 4.340 -0.000 0.000 0.246 195 Q C -0.541 175.394 176.000 -0.108 0.000 0.959 195 Q CA -0.972 54.782 55.803 -0.081 0.000 0.904 195 Q CB 0.928 29.609 28.738 -0.095 0.000 1.238 195 Q HN 0.246 nan 8.270 nan 0.000 0.469 196 D N 1.698 122.017 120.400 -0.136 0.000 2.390 196 D HA 0.133 4.773 4.640 -0.000 0.000 0.249 196 D C 0.135 176.287 176.300 -0.246 0.000 1.144 196 D CA 0.009 53.919 54.000 -0.150 0.000 0.880 196 D CB 0.423 41.141 40.800 -0.137 0.000 1.182 196 D HN 0.380 nan 8.370 nan 0.000 0.451 197 I N -1.720 118.744 120.570 -0.177 0.000 2.945 197 I HA 0.327 4.497 4.170 -0.000 0.000 0.292 197 I C -0.057 175.947 176.117 -0.190 0.000 1.093 197 I CA -0.611 60.576 61.300 -0.188 0.000 1.336 197 I CB 0.373 38.326 38.000 -0.079 0.000 1.435 197 I HN 0.026 nan 8.210 nan 0.000 0.593 198 F N 1.645 121.641 119.950 0.076 0.000 2.396 198 F HA 0.418 4.945 4.527 -0.000 0.000 0.343 198 F C 1.484 177.450 175.800 0.275 0.000 1.104 198 F CA -0.148 57.963 58.000 0.185 0.000 1.161 198 F CB 1.667 40.834 39.000 0.277 0.000 1.146 198 F HN 0.637 nan 8.300 nan 0.000 0.522 199 A N 2.959 126.017 122.820 0.397 0.000 1.972 199 A HA -0.072 4.248 4.320 -0.000 0.000 0.219 199 A C 0.226 177.996 177.584 0.311 0.000 1.169 199 A CA 1.686 53.898 52.037 0.292 0.000 0.635 199 A CB -0.818 18.292 19.000 0.184 0.000 0.810 199 A HN 0.885 nan 8.150 nan 0.000 0.446 200 N N -4.318 114.541 118.700 0.264 0.000 2.961 200 N HA 0.304 5.044 4.740 -0.000 0.000 0.245 200 N C -2.792 172.463 175.510 -0.425 0.000 1.404 200 N CA -1.223 51.718 53.050 -0.180 0.000 0.880 200 N CB 0.541 38.962 38.487 -0.109 0.000 1.461 200 N HN -0.218 nan 8.380 nan 0.000 0.510 201 P HA -0.237 nan 4.420 nan 0.000 0.218 201 P C 1.079 178.284 177.300 -0.158 0.000 1.148 201 P CA 1.428 64.229 63.100 -0.500 0.000 0.822 201 P CB 0.361 31.814 31.700 -0.411 0.000 0.784 202 R N 1.083 121.513 120.500 -0.116 0.000 2.080 202 R HA -0.123 4.217 4.340 -0.000 0.000 0.236 202 R C 1.977 178.251 176.300 -0.043 0.000 1.137 202 R CA 2.000 58.077 56.100 -0.039 0.000 0.943 202 R CB -1.540 28.752 30.300 -0.013 0.000 0.846 202 R HN 0.068 nan 8.270 nan 0.000 0.431 203 N N 0.484 119.175 118.700 -0.015 0.000 2.244 203 N HA -0.088 4.652 4.740 -0.000 0.000 0.183 203 N C 1.522 176.889 175.510 -0.239 0.000 1.016 203 N CA 1.549 54.610 53.050 0.018 0.000 0.866 203 N CB -0.452 38.153 38.487 0.197 0.000 0.980 203 N HN 0.435 nan 8.380 nan 0.000 0.430 204 A N 0.949 123.531 122.820 -0.397 0.000 1.898 204 A HA 0.074 4.394 4.320 -0.000 0.000 0.216 204 A C 2.362 179.617 177.584 -0.550 0.000 1.181 204 A CA 1.789 53.241 52.037 -0.976 0.000 0.620 204 A CB -0.754 18.075 19.000 -0.286 0.000 0.819 204 A HN 0.303 nan 8.150 nan 0.000 0.442 205 A N -0.124 122.551 122.820 -0.243 0.000 1.873 205 A HA 0.201 4.521 4.320 -0.000 0.000 0.215 205 A C 2.518 180.027 177.584 -0.124 0.000 1.186 205 A CA 2.021 53.972 52.037 -0.143 0.000 0.616 205 A CB -1.047 17.918 19.000 -0.059 0.000 0.823 205 A HN 1.017 nan 8.150 nan 0.000 0.442 206 A N -0.435 122.324 122.820 -0.102 0.000 1.877 206 A HA 0.109 4.429 4.320 -0.000 0.000 0.216 206 A C 2.424 179.989 177.584 -0.032 0.000 1.186 206 A CA 1.980 53.989 52.037 -0.048 0.000 0.620 206 A CB -1.428 17.566 19.000 -0.009 0.000 0.822 206 A HN 0.745 nan 8.150 nan 0.000 0.443 207 G N -0.875 107.883 108.800 -0.071 0.000 2.422 207 G HA2 -0.124 3.836 3.960 -0.000 0.000 0.218 207 G HA3 -0.124 3.836 3.960 -0.000 0.000 0.218 207 G C 1.804 176.729 174.900 0.042 0.000 1.146 207 G CA 1.310 46.439 45.100 0.049 0.000 0.769 207 G HN 0.487 nan 8.290 nan 0.000 0.547 208 S N 0.440 116.095 115.700 -0.075 0.000 2.368 208 S HA 0.020 4.490 4.470 -0.000 0.000 0.225 208 S C 2.153 176.765 174.600 0.019 0.000 1.030 208 S CA 0.647 58.837 58.200 -0.017 0.000 0.999 208 S CB -0.227 62.930 63.200 -0.072 0.000 0.844 208 S HN 0.288 nan 8.310 nan 0.000 0.459 209 L N 0.739 121.953 121.223 -0.015 0.000 2.551 209 L HA 0.083 4.423 4.340 -0.000 0.000 0.228 209 L C 2.245 179.112 176.870 -0.005 0.000 1.153 209 L CA 0.616 55.438 54.840 -0.030 0.000 0.851 209 L CB -0.254 41.757 42.059 -0.081 0.000 0.959 209 L HN 0.171 nan 8.230 nan 0.000 0.451 210 R N -0.883 119.677 120.500 0.101 0.000 2.300 210 R HA 0.063 4.403 4.340 -0.000 0.000 0.199 210 R C 0.299 176.838 176.300 0.398 0.000 0.920 210 R CA -0.142 56.123 56.100 0.275 0.000 1.046 210 R CB 0.287 30.715 30.300 0.214 0.000 0.984 210 R HN 0.285 nan 8.270 nan 0.000 0.493 211 Q N 1.065 121.024 119.800 0.265 0.000 2.337 211 Q HA -0.002 4.338 4.340 -0.000 0.000 0.270 211 Q C 1.214 177.351 176.000 0.229 0.000 1.002 211 Q CA 0.388 56.310 55.803 0.199 0.000 0.888 211 Q CB 1.165 29.986 28.738 0.138 0.000 1.222 211 Q HN 0.265 nan 8.270 nan 0.000 0.400 212 L N 0.660 121.927 121.223 0.073 0.000 2.341 212 L HA 0.010 4.350 4.340 -0.000 0.000 0.214 212 L C 0.808 177.693 176.870 0.025 0.000 1.115 212 L CA 0.296 55.116 54.840 -0.034 0.000 0.820 212 L CB 0.160 42.123 42.059 -0.160 0.000 0.944 212 L HN 0.504 nan 8.230 nan 0.000 0.452 213 D N 0.285 120.710 120.400 0.043 0.000 2.380 213 D HA 0.020 4.660 4.640 -0.000 0.000 0.230 213 D C 1.385 177.721 176.300 0.061 0.000 1.154 213 D CA 0.009 54.033 54.000 0.041 0.000 0.859 213 D CB 1.388 42.208 40.800 0.032 0.000 1.045 213 D HN 0.091 nan 8.370 nan 0.000 0.495 214 T N 1.325 115.917 114.554 0.064 0.000 2.849 214 T HA -0.220 4.130 4.350 -0.000 0.000 0.270 214 T C 1.656 176.385 174.700 0.049 0.000 1.066 214 T CA 1.072 63.211 62.100 0.065 0.000 1.130 214 T CB -0.025 68.882 68.868 0.065 0.000 0.864 214 T HN 0.421 nan 8.240 nan 0.000 0.481 215 K N 0.840 121.266 120.400 0.043 0.000 2.148 215 K HA 0.030 4.350 4.320 -0.000 0.000 0.204 215 K C 2.189 178.811 176.600 0.037 0.000 1.050 215 K CA 1.097 57.407 56.287 0.038 0.000 0.942 215 K CB -0.298 32.223 32.500 0.034 0.000 0.724 215 K HN 0.466 nan 8.250 nan 0.000 0.446 216 I N 0.544 121.140 120.570 0.043 0.000 2.286 216 I HA -0.222 3.948 4.170 -0.000 0.000 0.245 216 I C 2.114 178.257 176.117 0.044 0.000 1.104 216 I CA 0.652 61.980 61.300 0.046 0.000 1.397 216 I CB -0.094 37.940 38.000 0.056 0.000 1.072 216 I HN -0.047 nan 8.210 nan 0.000 0.417 217 V N 1.323 121.264 119.914 0.046 0.000 2.343 217 V HA -0.295 3.825 4.120 -0.000 0.000 0.247 217 V C 2.754 178.853 176.094 0.008 0.000 1.051 217 V CA 1.928 64.247 62.300 0.031 0.000 1.036 217 V CB -1.130 30.716 31.823 0.038 0.000 0.654 217 V HN 0.498 nan 8.190 nan 0.000 0.451 218 A N -0.246 122.581 122.820 0.012 0.000 2.024 218 A HA -0.229 4.091 4.320 -0.000 0.000 0.220 218 A C 2.184 179.766 177.584 -0.004 0.000 1.164 218 A CA 1.813 53.849 52.037 -0.003 0.000 0.643 218 A CB -0.385 18.622 19.000 0.012 0.000 0.806 218 A HN 0.604 nan 8.150 nan 0.000 0.451 219 K N -1.067 119.339 120.400 0.011 0.000 2.404 219 K HA 0.111 4.431 4.320 -0.000 0.000 0.194 219 K C 1.230 177.838 176.600 0.014 0.000 1.023 219 K CA -0.138 56.158 56.287 0.015 0.000 1.094 219 K CB 0.225 32.740 32.500 0.026 0.000 0.841 219 K HN 0.154 nan 8.250 nan 0.000 0.523 220 R N 1.516 122.019 120.500 0.005 0.000 2.313 220 R HA -0.004 4.336 4.340 -0.000 0.000 0.199 220 R C -0.218 176.069 176.300 -0.021 0.000 0.958 220 R CA 0.359 56.460 56.100 0.001 0.000 1.047 220 R CB -0.939 29.357 30.300 -0.006 0.000 0.955 220 R HN 0.423 nan 8.270 nan 0.000 0.481 221 N N 0.037 118.716 118.700 -0.035 0.000 2.686 221 N HA -0.220 4.520 4.740 -0.000 0.000 0.261 221 N C -0.688 174.752 175.510 -0.117 0.000 1.001 221 N CA 0.504 53.520 53.050 -0.057 0.000 0.764 221 N CB -2.157 36.324 38.487 -0.010 0.000 0.898 221 N HN 0.229 nan 8.380 nan 0.000 0.544 222 L N -1.045 120.083 121.223 -0.160 0.000 2.439 222 L HA 0.462 4.802 4.340 -0.000 0.000 0.261 222 L C 1.010 177.665 176.870 -0.358 0.000 1.153 222 L CA -0.501 54.188 54.840 -0.252 0.000 0.808 222 L CB 0.572 42.511 42.059 -0.199 0.000 1.126 222 L HN 0.457 nan 8.230 nan 0.000 0.460 223 N N -0.989 117.342 118.700 -0.614 0.000 2.831 223 N HA 0.576 5.316 4.740 -0.000 0.000 0.276 223 N C -1.256 173.872 175.510 -0.637 0.000 1.416 223 N CA -0.286 52.371 53.050 -0.656 0.000 0.799 223 N CB 2.373 40.379 38.487 -0.802 0.000 1.554 223 N HN 0.709 nan 8.380 nan 0.000 0.541 224 T N -2.349 111.948 114.554 -0.428 0.000 2.864 224 T HA 0.730 5.080 4.350 -0.000 0.000 0.299 224 T C -1.256 173.310 174.700 -0.223 0.000 1.166 224 T CA -0.599 61.393 62.100 -0.180 0.000 1.007 224 T CB 1.008 69.830 68.868 -0.077 0.000 1.219 224 T HN 0.274 nan 8.240 nan 0.000 0.506 225 F N 1.064 121.102 119.950 0.147 0.000 2.585 225 F HA 0.520 5.047 4.527 0.000 0.000 0.319 225 F C -0.874 174.963 175.800 0.062 0.000 1.165 225 F CA -1.238 56.813 58.000 0.085 0.000 0.949 225 F CB 2.010 41.017 39.000 0.011 0.000 1.218 225 F HN 0.302 nan 8.300 nan 0.000 0.453 226 L N 4.183 125.539 121.223 0.222 0.000 2.325 226 L HA 0.326 4.666 4.340 -0.000 0.000 0.278 226 L C -0.002 176.906 176.870 0.062 0.000 1.023 226 L CA -0.483 54.355 54.840 -0.005 0.000 0.811 226 L CB 1.148 43.113 42.059 -0.157 0.000 1.249 226 L HN 0.822 nan 8.230 nan 0.000 0.431 227 Y N -0.244 120.061 120.300 0.009 0.000 2.666 227 Y HA 0.447 4.997 4.550 -0.000 0.000 0.260 227 Y C 0.351 176.297 175.900 0.077 0.000 1.089 227 Y CA -0.383 57.738 58.100 0.035 0.000 1.246 227 Y CB 0.956 39.437 38.460 0.036 0.000 1.353 227 Y HN 0.530 nan 8.280 nan 0.000 0.558 228 T N 0.780 115.253 114.554 -0.135 0.000 2.693 228 T HA 0.616 4.966 4.350 -0.000 0.000 0.304 228 T C -1.823 172.727 174.700 -0.251 0.000 1.471 228 T CA -0.032 62.070 62.100 0.005 0.000 0.993 228 T CB 1.244 70.246 68.868 0.224 0.000 1.554 228 T HN 0.580 nan 8.240 nan 0.000 0.496 229 V N 0.326 119.990 119.914 -0.417 0.000 2.914 229 V HA 0.962 5.082 4.120 -0.000 0.000 0.314 229 V C 1.109 176.944 176.094 -0.433 0.000 1.084 229 V CA 0.012 61.993 62.300 -0.531 0.000 0.963 229 V CB 1.029 32.405 31.823 -0.746 0.000 1.025 229 V HN 1.126 nan 8.190 nan 0.000 0.432 230 A N 1.407 124.069 122.820 -0.262 0.000 1.898 230 A HA 0.072 4.392 4.320 -0.000 0.000 0.216 230 A C 0.956 178.469 177.584 -0.119 0.000 1.181 230 A CA 1.931 53.889 52.037 -0.133 0.000 0.620 230 A CB -0.410 18.541 19.000 -0.081 0.000 0.819 230 A HN 1.028 nan 8.150 nan 0.000 0.442 231 D N -2.127 118.166 120.400 -0.179 0.000 2.542 231 D HA 0.435 5.075 4.640 -0.000 0.000 0.252 231 D C -0.538 175.664 176.300 -0.164 0.000 1.222 231 D CA -0.722 53.221 54.000 -0.094 0.000 0.895 231 D CB 0.584 41.365 40.800 -0.033 0.000 1.207 231 D HN 0.087 nan 8.370 nan 0.000 0.558 232 F N 1.861 121.779 119.950 -0.053 0.000 2.802 232 F HA 0.169 4.696 4.527 -0.000 0.000 0.300 232 F C 2.285 178.086 175.800 0.001 0.000 1.168 232 F CA 0.386 58.361 58.000 -0.041 0.000 1.433 232 F CB 0.167 39.095 39.000 -0.121 0.000 1.115 232 F HN 0.558 nan 8.300 nan 0.000 0.582 233 G N 1.787 110.657 108.800 0.117 0.000 2.529 233 G HA2 -0.267 3.692 3.960 -0.000 0.000 0.219 233 G HA3 -0.267 3.692 3.960 -0.000 0.000 0.219 233 G C -0.180 174.770 174.900 0.083 0.000 1.177 233 G CA 0.830 45.984 45.100 0.089 0.000 0.773 233 G HN 0.279 nan 8.290 nan 0.000 0.573 234 P HA 0.137 nan 4.420 nan 0.000 0.241 234 P C 0.507 177.855 177.300 0.080 0.000 1.191 234 P CA 0.393 63.528 63.100 0.058 0.000 0.771 234 P CB 0.192 31.915 31.700 0.039 0.000 0.929 235 M N -0.068 119.606 119.600 0.123 0.000 2.359 235 M HA 0.208 4.688 4.480 -0.000 0.000 0.322 235 M C 1.231 177.648 176.300 0.195 0.000 1.166 235 M CA -0.216 55.191 55.300 0.179 0.000 1.067 235 M CB 1.295 34.073 32.600 0.296 0.000 1.523 235 M HN -0.261 nan 8.290 nan 0.000 0.467 236 K N 0.516 121.017 120.400 0.168 0.000 2.354 236 K HA 0.288 4.607 4.320 -0.000 0.000 0.194 236 K C 0.406 177.087 176.600 0.134 0.000 1.045 236 K CA 0.069 56.433 56.287 0.128 0.000 1.026 236 K CB -0.011 32.539 32.500 0.083 0.000 0.866 236 K HN 0.776 nan 8.250 nan 0.000 0.530 237 A N 1.926 124.862 122.820 0.194 0.000 2.531 237 A HA 0.013 4.333 4.320 -0.000 0.000 0.236 237 A C 0.671 178.298 177.584 0.072 0.000 1.062 237 A CA 0.533 52.651 52.037 0.135 0.000 0.760 237 A CB 0.209 19.352 19.000 0.239 0.000 0.995 237 A HN 0.196 nan 8.150 nan 0.000 0.501 238 K N -0.001 120.276 120.400 -0.205 0.000 2.402 238 K HA 0.125 4.445 4.320 -0.000 0.000 0.203 238 K C 0.144 176.133 176.600 -1.018 0.000 1.077 238 K CA 0.866 56.957 56.287 -0.325 0.000 1.051 238 K CB 0.649 33.051 32.500 -0.163 0.000 0.907 238 K HN 0.913 nan 8.250 nan 0.000 0.554 239 T N -2.988 110.824 114.554 -1.237 0.000 2.883 239 T HA 0.128 4.478 4.350 -0.000 0.000 0.296 239 T C 0.644 174.703 174.700 -1.068 0.000 1.117 239 T CA -0.780 60.577 62.100 -1.237 0.000 1.006 239 T CB 2.104 70.677 68.868 -0.492 0.000 1.191 239 T HN -0.171 nan 8.240 nan 0.000 0.508 240 Q N 0.447 119.912 119.800 -0.558 0.000 2.084 240 Q HA 0.008 4.348 4.340 -0.000 0.000 0.202 240 Q C 1.592 177.628 176.000 0.060 0.000 0.978 240 Q CA 1.849 57.652 55.803 0.000 0.000 0.844 240 Q CB -0.726 28.099 28.738 0.146 0.000 0.898 240 Q HN 0.772 nan 8.270 nan 0.000 0.426 241 F N 0.760 120.644 119.950 -0.110 0.000 2.171 241 F HA -0.113 4.414 4.527 0.000 0.000 0.300 241 F C 1.885 177.658 175.800 -0.045 0.000 1.090 241 F CA 1.729 59.692 58.000 -0.062 0.000 1.293 241 F CB 0.079 39.028 39.000 -0.085 0.000 1.013 241 F HN 0.196 nan 8.300 nan 0.000 0.486 242 E N -0.186 120.045 120.200 0.051 0.000 2.106 242 E HA -0.195 4.155 4.350 -0.000 0.000 0.192 242 E C 2.322 178.939 176.600 0.027 0.000 0.984 242 E CA 0.853 57.258 56.400 0.009 0.000 0.806 242 E CB -0.298 29.370 29.700 -0.053 0.000 0.750 242 E HN 0.483 nan 8.360 nan 0.000 0.458 243 A N 0.955 123.827 122.820 0.086 0.000 1.902 243 A HA -0.160 4.160 4.320 -0.000 0.000 0.217 243 A C 2.137 179.807 177.584 0.144 0.000 1.181 243 A CA 0.988 53.179 52.037 0.256 0.000 0.623 243 A CB -0.558 18.773 19.000 0.552 0.000 0.818 243 A HN 0.143 nan 8.150 nan 0.000 0.443 244 L N -0.773 120.473 121.223 0.038 0.000 2.046 244 L HA -0.165 4.175 4.340 -0.000 0.000 0.208 244 L C 2.675 179.511 176.870 -0.056 0.000 1.077 244 L CA 1.253 56.075 54.840 -0.031 0.000 0.747 244 L CB -0.530 41.427 42.059 -0.170 0.000 0.896 244 L HN 0.323 nan 8.230 nan 0.000 0.432 245 E N 0.072 120.202 120.200 -0.116 0.000 2.077 245 E HA -0.253 4.097 4.350 -0.000 0.000 0.193 245 E C 2.021 178.632 176.600 0.019 0.000 0.989 245 E CA 1.120 57.480 56.400 -0.067 0.000 0.800 245 E CB 0.011 29.669 29.700 -0.069 0.000 0.746 245 E HN 0.491 nan 8.360 nan 0.000 0.452 246 E N 0.378 120.609 120.200 0.051 0.000 2.106 246 E HA -0.108 4.242 4.350 -0.000 0.000 0.192 246 E C 2.295 178.961 176.600 0.111 0.000 0.984 246 E CA 0.397 56.848 56.400 0.084 0.000 0.806 246 E CB 0.020 29.790 29.700 0.116 0.000 0.750 246 E HN 0.153 nan 8.360 nan 0.000 0.458 247 L N 0.220 121.520 121.223 0.129 0.000 2.083 247 L HA -0.176 4.164 4.340 -0.000 0.000 0.209 247 L C 2.710 179.723 176.870 0.238 0.000 1.083 247 L CA 1.120 56.083 54.840 0.205 0.000 0.752 247 L CB -0.400 41.739 42.059 0.135 0.000 0.899 247 L HN 0.172 nan 8.230 nan 0.000 0.433 248 S N -0.403 115.383 115.700 0.144 0.000 2.355 248 S HA -0.154 4.316 4.470 -0.000 0.000 0.222 248 S C 2.148 176.806 174.600 0.097 0.000 1.031 248 S CA 1.180 59.455 58.200 0.125 0.000 0.993 248 S CB -0.083 63.165 63.200 0.080 0.000 0.859 248 S HN 0.439 nan 8.310 nan 0.000 0.453 249 A N 1.926 124.788 122.820 0.070 0.000 1.940 249 A HA -0.038 4.282 4.320 -0.000 0.000 0.219 249 A C 2.053 179.638 177.584 0.000 0.000 1.176 249 A CA 1.599 53.659 52.037 0.038 0.000 0.631 249 A CB -0.930 18.091 19.000 0.035 0.000 0.814 249 A HN 0.837 nan 8.150 nan 0.000 0.446 250 I N -4.890 115.686 120.570 0.009 0.000 3.428 250 I HA 0.406 4.576 4.170 -0.000 0.000 0.286 250 I C 1.212 177.181 176.117 -0.246 0.000 1.287 250 I CA 0.872 62.128 61.300 -0.074 0.000 1.396 250 I CB -0.044 37.953 38.000 -0.006 0.000 1.062 250 I HN 0.355 nan 8.210 nan 0.000 0.471 251 G N 0.751 109.433 108.800 -0.197 0.000 2.227 251 G HA2 -0.145 3.815 3.960 -0.000 0.000 0.168 251 G HA3 -0.145 3.815 3.960 -0.000 0.000 0.168 251 G C -0.129 174.568 174.900 -0.337 0.000 1.006 251 G CA -0.577 44.357 45.100 -0.276 0.000 0.684 251 G HN 0.315 nan 8.290 nan 0.000 0.489 252 F N 0.719 120.684 119.950 0.024 0.000 2.378 252 F HA 0.692 5.219 4.527 -0.000 0.000 0.325 252 F C 1.044 176.876 175.800 0.054 0.000 1.097 252 F CA -0.873 57.137 58.000 0.018 0.000 1.079 252 F CB 0.927 39.918 39.000 -0.014 0.000 1.240 252 F HN 0.010 nan 8.300 nan 0.000 0.519 253 R N 1.049 121.703 120.500 0.257 0.000 2.265 253 R HA 0.387 4.727 4.340 -0.000 0.000 0.314 253 R C -0.783 175.695 176.300 0.296 0.000 1.053 253 R CA -0.183 56.033 56.100 0.193 0.000 0.931 253 R CB 0.556 30.910 30.300 0.089 0.000 1.024 253 R HN 0.856 nan 8.270 nan 0.000 0.457 254 T N 0.737 115.466 114.554 0.292 0.000 2.924 254 T HA 0.265 4.615 4.350 -0.000 0.000 0.291 254 T C -0.307 174.517 174.700 0.207 0.000 1.045 254 T CA -1.024 61.231 62.100 0.258 0.000 1.015 254 T CB 1.450 70.388 68.868 0.116 0.000 1.103 254 T HN 0.601 nan 8.240 nan 0.000 0.496 255 N N 2.492 121.091 118.700 -0.168 0.000 2.430 255 N HA 0.298 5.038 4.740 -0.000 0.000 0.265 255 N C -1.236 174.142 175.510 -0.220 0.000 1.100 255 N CA -1.963 50.721 53.050 -0.610 0.000 0.961 255 N CB 0.981 38.836 38.487 -1.054 0.000 1.075 255 N HN 0.437 nan 8.380 nan 0.000 0.478 256 P HA -0.022 nan 4.420 nan 0.000 0.245 256 P C -0.381 176.931 177.300 0.021 0.000 1.212 256 P CA 0.760 63.860 63.100 0.000 0.000 0.774 256 P CB 0.414 32.154 31.700 0.066 0.000 0.999 257 E N 0.414 120.592 120.200 -0.037 0.000 2.465 257 E HA 0.021 4.371 4.350 -0.000 0.000 0.191 257 E C 1.174 177.787 176.600 0.022 0.000 1.053 257 E CA -0.023 56.368 56.400 -0.014 0.000 0.869 257 E CB -0.126 29.444 29.700 -0.218 0.000 0.977 257 E HN 0.509 nan 8.360 nan 0.000 0.483 258 R N 1.370 121.873 120.500 0.004 0.000 2.738 258 R HA 0.236 4.576 4.340 -0.000 0.000 0.268 258 R C 0.014 176.415 176.300 0.169 0.000 1.062 258 R CA 0.077 56.193 56.100 0.026 0.000 1.158 258 R CB 0.897 31.172 30.300 -0.042 0.000 1.046 258 R HN -0.052 nan 8.270 nan 0.000 0.493 259 Q N 1.632 121.474 119.800 0.071 0.000 2.353 259 Q HA 0.324 4.664 4.340 -0.000 0.000 0.275 259 Q C -1.772 174.201 176.000 -0.046 0.000 1.029 259 Q CA -0.739 55.125 55.803 0.102 0.000 0.848 259 Q CB 2.163 30.940 28.738 0.065 0.000 1.390 259 Q HN 0.705 nan 8.270 nan 0.000 0.401 260 L N 3.709 124.792 121.223 -0.232 0.000 2.257 260 L HA 0.497 4.837 4.340 -0.000 0.000 0.290 260 L C -1.235 175.503 176.870 -0.219 0.000 1.044 260 L CA -0.471 54.142 54.840 -0.378 0.000 0.810 260 L CB 0.559 42.084 42.059 -0.889 0.000 1.193 260 L HN 0.777 nan 8.230 nan 0.000 0.425 261 C N 3.885 123.114 119.300 -0.119 0.000 2.303 261 C HA 0.280 4.740 4.460 -0.000 0.000 0.326 261 C C 1.198 176.172 174.990 -0.027 0.000 1.285 261 C CA -0.824 58.167 59.018 -0.045 0.000 1.675 261 C CB 1.335 29.080 27.740 0.008 0.000 2.289 261 C HN 0.729 nan 8.230 nan 0.000 0.512 262 Q N 1.230 121.006 119.800 -0.040 0.000 2.451 262 Q HA 0.052 4.392 4.340 -0.000 0.000 0.206 262 Q C 0.832 176.825 176.000 -0.012 0.000 0.947 262 Q CA 0.458 56.229 55.803 -0.052 0.000 0.937 262 Q CB 0.208 28.909 28.738 -0.061 0.000 1.025 262 Q HN 0.926 nan 8.270 nan 0.000 0.511 263 S N -1.586 114.140 115.700 0.043 0.000 2.579 263 S HA 0.344 4.814 4.470 -0.000 0.000 0.272 263 S C 0.469 175.126 174.600 0.095 0.000 1.141 263 S CA -0.791 57.448 58.200 0.065 0.000 0.843 263 S CB 0.803 64.029 63.200 0.045 0.000 1.122 263 S HN -0.048 nan 8.310 nan 0.000 0.468 264 I N 1.399 121.994 120.570 0.042 0.000 2.454 264 I HA -0.031 4.139 4.170 -0.000 0.000 0.254 264 I C 1.257 177.294 176.117 -0.133 0.000 1.156 264 I CA 1.696 62.904 61.300 -0.153 0.000 1.433 264 I CB -0.763 36.979 38.000 -0.431 0.000 1.082 264 I HN 0.818 nan 8.210 nan 0.000 0.432 265 D N 0.161 120.582 120.400 0.035 0.000 2.144 265 D HA -0.173 4.467 4.640 -0.000 0.000 0.200 265 D C 2.014 178.427 176.300 0.188 0.000 0.978 265 D CA 1.324 55.443 54.000 0.200 0.000 0.833 265 D CB -0.151 40.767 40.800 0.197 0.000 0.961 265 D HN 0.465 nan 8.370 nan 0.000 0.470 266 E N 0.279 120.551 120.200 0.119 0.000 2.150 266 E HA -0.114 4.236 4.350 -0.000 0.000 0.193 266 E C 2.124 178.799 176.600 0.124 0.000 0.985 266 E CA 0.496 56.962 56.400 0.109 0.000 0.814 266 E CB 0.107 29.849 29.700 0.071 0.000 0.752 266 E HN 0.141 nan 8.360 nan 0.000 0.466 267 V N 1.088 121.058 119.914 0.093 0.000 2.295 267 V HA -0.232 3.888 4.120 -0.000 0.000 0.246 267 V C 1.946 178.130 176.094 0.149 0.000 1.049 267 V CA 1.543 63.881 62.300 0.065 0.000 1.024 267 V CB -0.571 31.209 31.823 -0.071 0.000 0.648 267 V HN 0.540 nan 8.190 nan 0.000 0.447 268 W N 0.645 121.938 121.300 -0.011 0.000 2.374 268 W HA -0.184 4.476 4.660 0.000 0.000 0.288 268 W C 2.375 178.931 176.519 0.062 0.000 1.218 268 W CA 1.435 58.801 57.345 0.034 0.000 1.245 268 W CB -0.028 29.541 29.460 0.180 0.000 1.126 268 W HN 0.318 nan 8.180 nan 0.000 0.545 269 A N -0.247 122.618 122.820 0.075 0.000 1.902 269 A HA -0.283 4.037 4.320 -0.000 0.000 0.217 269 A C 1.728 179.284 177.584 -0.047 0.000 1.181 269 A CA 1.651 53.678 52.037 -0.017 0.000 0.623 269 A CB -1.591 17.455 19.000 0.077 0.000 0.818 269 A HN 0.507 nan 8.150 nan 0.000 0.443 270 Y N 0.524 120.786 120.300 -0.063 0.000 2.145 270 Y HA -0.203 4.347 4.550 0.000 0.000 0.286 270 Y C 2.035 177.924 175.900 -0.018 0.000 1.145 270 Y CA 1.888 60.000 58.100 0.020 0.000 1.148 270 Y CB -0.255 38.236 38.460 0.051 0.000 0.981 270 Y HN 0.267 nan 8.280 nan 0.000 0.507 271 I N 0.160 120.681 120.570 -0.081 0.000 2.208 271 I HA -0.323 3.847 4.170 -0.000 0.000 0.245 271 I C 2.246 178.143 176.117 -0.366 0.000 1.097 271 I CA 1.852 62.973 61.300 -0.298 0.000 1.363 271 I CB -0.415 37.150 38.000 -0.726 0.000 1.051 271 I HN 0.368 nan 8.210 nan 0.000 0.413 272 E N 0.312 120.189 120.200 -0.539 0.000 2.072 272 E HA -0.254 4.096 4.350 -0.000 0.000 0.191 272 E C 2.093 178.559 176.600 -0.224 0.000 0.985 272 E CA 0.992 57.155 56.400 -0.395 0.000 0.801 272 E CB -0.064 29.384 29.700 -0.420 0.000 0.750 272 E HN 0.450 nan 8.360 nan 0.000 0.452 273 E N 0.096 120.138 120.200 -0.262 0.000 2.077 273 E HA -0.204 4.146 4.350 -0.000 0.000 0.193 273 E C 1.383 177.699 176.600 -0.474 0.000 0.989 273 E CA 1.098 57.286 56.400 -0.353 0.000 0.800 273 E CB 0.003 29.454 29.700 -0.416 0.000 0.746 273 E HN 0.308 nan 8.360 nan 0.000 0.452 274 Y N -1.143 118.987 120.300 -0.284 0.000 2.523 274 Y HA -0.016 4.533 4.550 -0.000 0.000 0.279 274 Y C 2.004 177.864 175.900 -0.067 0.000 1.139 274 Y CA 1.006 58.980 58.100 -0.210 0.000 1.296 274 Y CB -0.059 38.204 38.460 -0.329 0.000 1.045 274 Y HN 0.277 nan 8.280 nan 0.000 0.538 275 H N 0.888 119.912 119.070 -0.078 0.000 2.363 275 H HA -0.114 4.442 4.556 0.000 0.000 0.301 275 H C 1.942 177.081 175.328 -0.315 0.000 1.074 275 H CA 2.055 57.917 56.048 -0.311 0.000 1.354 275 H CB 0.075 29.652 29.762 -0.308 0.000 1.397 275 H HN 0.489 nan 8.280 nan 0.000 0.516 276 E N 0.141 120.166 120.200 -0.293 0.000 2.347 276 E HA -0.094 4.256 4.350 -0.000 0.000 0.196 276 E C 1.444 177.884 176.600 -0.268 0.000 1.008 276 E CA 0.775 56.993 56.400 -0.302 0.000 0.852 276 E CB 0.012 29.601 29.700 -0.186 0.000 0.783 276 E HN 0.391 nan 8.360 nan 0.000 0.505 277 K N 0.638 120.889 120.400 -0.249 0.000 2.374 277 K HA 0.127 4.447 4.320 -0.000 0.000 0.196 277 K C 1.851 178.365 176.600 -0.143 0.000 1.023 277 K CA -0.244 55.922 56.287 -0.202 0.000 1.103 277 K CB 0.173 32.517 32.500 -0.260 0.000 0.848 277 K HN 0.027 nan 8.250 nan 0.000 0.528 278 R N 1.498 121.894 120.500 -0.173 0.000 2.134 278 R HA -0.203 4.137 4.340 -0.000 0.000 0.248 278 R C 1.812 178.039 176.300 -0.122 0.000 1.143 278 R CA 2.482 58.506 56.100 -0.127 0.000 0.957 278 R CB -0.229 29.907 30.300 -0.272 0.000 0.867 278 R HN 0.187 nan 8.270 nan 0.000 0.441 279 S N -1.367 114.246 115.700 -0.145 0.000 2.593 279 S HA -0.019 4.451 4.470 -0.000 0.000 0.217 279 S C 1.449 175.987 174.600 -0.103 0.000 0.966 279 S CA 0.559 58.692 58.200 -0.111 0.000 0.914 279 S CB 0.440 63.580 63.200 -0.101 0.000 0.776 279 S HN 0.548 nan 8.310 nan 0.000 0.523 280 T N -0.050 114.435 114.554 -0.114 0.000 3.081 280 T HA 0.348 4.698 4.350 -0.000 0.000 0.255 280 T C 0.535 175.167 174.700 -0.114 0.000 1.113 280 T CA -0.294 61.747 62.100 -0.098 0.000 1.082 280 T CB -0.520 68.292 68.868 -0.094 0.000 0.939 280 T HN 0.348 nan 8.240 nan 0.000 0.506 281 L N 2.270 123.380 121.223 -0.188 0.000 2.418 281 L HA 0.349 4.689 4.340 -0.000 0.000 0.265 281 L C -1.136 175.561 176.870 -0.288 0.000 1.143 281 L CA -2.368 52.268 54.840 -0.339 0.000 0.809 281 L CB 0.799 42.436 42.059 -0.702 0.000 1.124 281 L HN -0.099 nan 8.230 nan 0.000 0.456 282 P HA -0.056 nan 4.420 nan 0.000 0.242 282 P C -0.877 176.506 177.300 0.139 0.000 1.197 282 P CA 0.905 64.023 63.100 0.030 0.000 0.765 282 P CB -0.033 31.766 31.700 0.165 0.000 0.936 283 Y N -2.550 117.818 120.300 0.112 0.000 2.576 283 Y HA 0.653 5.203 4.550 -0.000 0.000 0.346 283 Y C -0.116 175.797 175.900 0.020 0.000 1.018 283 Y CA -1.942 56.209 58.100 0.085 0.000 1.050 283 Y CB 0.687 39.133 38.460 -0.023 0.000 1.280 283 Y HN -0.319 nan 8.280 nan 0.000 0.474 284 E N 2.645 122.933 120.200 0.147 0.000 2.313 284 E HA 0.530 4.880 4.350 -0.000 0.000 0.272 284 E C -0.834 175.844 176.600 0.130 0.000 1.038 284 E CA -0.774 55.669 56.400 0.072 0.000 0.863 284 E CB 1.913 31.627 29.700 0.023 0.000 1.060 284 E HN 0.692 nan 8.360 nan 0.000 0.402 285 I N -0.471 120.170 120.570 0.119 0.000 2.582 285 I HA 0.342 4.512 4.170 -0.000 0.000 0.292 285 I C -0.201 176.002 176.117 0.143 0.000 1.066 285 I CA -0.874 60.501 61.300 0.125 0.000 1.053 285 I CB 1.931 40.021 38.000 0.150 0.000 1.241 285 I HN 0.340 nan 8.210 nan 0.000 0.421 286 D N 3.223 123.645 120.400 0.038 0.000 2.363 286 D HA 0.472 5.112 4.640 -0.000 0.000 0.214 286 D C 0.554 176.715 176.300 -0.232 0.000 1.093 286 D CA 0.118 54.135 54.000 0.028 0.000 0.837 286 D CB 0.955 41.759 40.800 0.007 0.000 0.948 286 D HN 1.017 nan 8.370 nan 0.000 0.507 287 G N -0.351 108.143 108.800 -0.510 0.000 2.368 287 G HA2 0.302 4.262 3.960 -0.000 0.000 0.269 287 G HA3 0.302 4.262 3.960 -0.000 0.000 0.269 287 G C -1.994 172.568 174.900 -0.563 0.000 1.291 287 G CA -0.791 43.709 45.100 -1.000 0.000 0.903 287 G HN 0.041 nan 8.290 nan 0.000 0.483 288 I N 0.644 121.005 120.570 -0.348 0.000 2.582 288 I HA 0.569 4.738 4.170 -0.000 0.000 0.292 288 I C -0.251 175.784 176.117 -0.138 0.000 1.066 288 I CA -0.963 60.255 61.300 -0.137 0.000 1.053 288 I CB 1.450 39.451 38.000 0.003 0.000 1.241 288 I HN 0.335 nan 8.210 nan 0.000 0.421 289 V N 6.527 126.352 119.914 -0.149 0.000 2.398 289 V HA 0.492 4.612 4.120 -0.000 0.000 0.286 289 V C 0.086 176.086 176.094 -0.156 0.000 1.026 289 V CA -0.511 61.677 62.300 -0.187 0.000 0.868 289 V CB 1.994 33.678 31.823 -0.232 0.000 0.982 289 V HN 0.433 nan 8.190 nan 0.000 0.443 290 I N 5.379 125.838 120.570 -0.185 0.000 2.362 290 I HA 0.491 4.661 4.170 -0.000 0.000 0.289 290 I C -0.111 176.018 176.117 0.020 0.000 0.994 290 I CA -0.388 60.833 61.300 -0.132 0.000 1.158 290 I CB 1.232 39.069 38.000 -0.271 0.000 1.315 290 I HN 0.510 nan 8.210 nan 0.000 0.451 291 K N 5.221 125.749 120.400 0.213 0.000 2.378 291 K HA 0.521 4.841 4.320 -0.000 0.000 0.252 291 K C -0.955 175.928 176.600 0.472 0.000 0.931 291 K CA -0.925 55.609 56.287 0.412 0.000 0.794 291 K CB 2.862 35.603 32.500 0.402 0.000 1.181 291 K HN 0.210 nan 8.250 nan 0.000 0.425 292 V N 3.308 123.526 119.914 0.508 0.000 2.557 292 V HA -0.115 4.005 4.120 -0.000 0.000 0.301 292 V C 1.428 177.535 176.094 0.020 0.000 1.026 292 V CA 0.352 62.748 62.300 0.161 0.000 1.137 292 V CB 0.350 32.240 31.823 0.111 0.000 0.917 292 V HN 0.777 nan 8.190 nan 0.000 0.484 293 N N 3.869 122.511 118.700 -0.097 0.000 2.106 293 N HA -0.113 4.627 4.740 -0.000 0.000 0.188 293 N C 0.837 176.195 175.510 -0.254 0.000 1.029 293 N CA 1.118 54.087 53.050 -0.135 0.000 0.848 293 N CB 0.104 38.500 38.487 -0.152 0.000 1.007 293 N HN 0.708 nan 8.380 nan 0.000 0.423 294 E N 0.566 120.615 120.200 -0.252 0.000 2.351 294 E HA -0.055 4.295 4.350 -0.000 0.000 0.266 294 E C 0.624 177.100 176.600 -0.205 0.000 1.031 294 E CA -0.136 56.099 56.400 -0.275 0.000 0.911 294 E CB 0.166 29.741 29.700 -0.207 0.000 0.986 294 E HN 0.278 nan 8.360 nan 0.000 0.446 295 F N 1.673 121.434 119.950 -0.314 0.000 2.171 295 F HA -0.171 4.356 4.527 -0.000 0.000 0.300 295 F C 2.234 177.843 175.800 -0.318 0.000 1.090 295 F CA 1.000 58.760 58.000 -0.402 0.000 1.293 295 F CB -1.199 37.545 39.000 -0.426 0.000 1.013 295 F HN 0.555 nan 8.300 nan 0.000 0.486 296 A N 0.151 122.947 122.820 -0.041 0.000 1.933 296 A HA -0.140 4.180 4.320 -0.000 0.000 0.218 296 A C 2.326 179.853 177.584 -0.095 0.000 1.175 296 A CA 1.450 53.447 52.037 -0.066 0.000 0.628 296 A CB -1.008 17.954 19.000 -0.064 0.000 0.814 296 A HN 0.392 nan 8.150 nan 0.000 0.444 297 L N -1.269 119.880 121.223 -0.123 0.000 2.179 297 L HA -0.156 4.184 4.340 -0.000 0.000 0.208 297 L C 2.782 179.560 176.870 -0.153 0.000 1.096 297 L CA 0.991 55.756 54.840 -0.125 0.000 0.779 297 L CB -0.611 41.366 42.059 -0.137 0.000 0.922 297 L HN 0.462 nan 8.230 nan 0.000 0.443 298 Q N 0.153 119.783 119.800 -0.283 0.000 2.084 298 Q HA -0.209 4.131 4.340 -0.000 0.000 0.202 298 Q C 1.745 177.526 176.000 -0.365 0.000 0.978 298 Q CA 1.556 57.000 55.803 -0.599 0.000 0.844 298 Q CB -0.083 27.864 28.738 -1.317 0.000 0.898 298 Q HN 0.449 nan 8.270 nan 0.000 0.426 299 D N 0.640 120.896 120.400 -0.240 0.000 2.104 299 D HA -0.198 4.442 4.640 -0.000 0.000 0.194 299 D C 1.649 177.936 176.300 -0.021 0.000 0.994 299 D CA 1.148 55.096 54.000 -0.085 0.000 0.830 299 D CB -0.177 40.587 40.800 -0.061 0.000 0.959 299 D HN 0.332 nan 8.370 nan 0.000 0.452 300 E N 0.110 120.287 120.200 -0.039 0.000 2.110 300 E HA -0.132 4.218 4.350 -0.000 0.000 0.193 300 E C 2.169 178.773 176.600 0.007 0.000 0.988 300 E CA 0.521 56.912 56.400 -0.014 0.000 0.804 300 E CB -0.056 29.625 29.700 -0.032 0.000 0.745 300 E HN 0.233 nan 8.360 nan 0.000 0.458 301 L N 0.003 121.236 121.223 0.016 0.000 2.156 301 L HA 0.070 4.410 4.340 -0.000 0.000 0.208 301 L C 1.474 178.378 176.870 0.057 0.000 1.095 301 L CA 0.502 55.371 54.840 0.049 0.000 0.770 301 L CB -0.649 41.474 42.059 0.107 0.000 0.914 301 L HN 0.396 nan 8.230 nan 0.000 0.439 302 G N -0.392 108.452 108.800 0.073 0.000 2.697 302 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.240 302 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.240 302 G C -0.596 174.214 174.900 -0.150 0.000 1.346 302 G CA -0.341 44.806 45.100 0.079 0.000 0.887 302 G HN 0.023 nan 8.290 nan 0.000 0.569 303 F N 0.343 120.281 119.950 -0.020 0.000 2.561 303 F HA 0.699 5.226 4.527 -0.000 0.000 0.321 303 F C 1.211 176.960 175.800 -0.086 0.000 1.065 303 F CA 0.045 57.936 58.000 -0.181 0.000 0.934 303 F CB 2.070 40.794 39.000 -0.460 0.000 1.215 303 F HN 0.916 nan 8.300 nan 0.000 0.471 304 T N -1.994 112.620 114.554 0.099 0.000 2.914 304 T HA 0.293 4.643 4.350 -0.000 0.000 0.313 304 T C 1.012 175.819 174.700 0.178 0.000 1.137 304 T CA -0.399 61.763 62.100 0.104 0.000 0.946 304 T CB 0.434 69.339 68.868 0.063 0.000 1.558 304 T HN 0.273 nan 8.240 nan 0.000 0.565 305 V N 1.018 121.025 119.914 0.156 0.000 2.488 305 V HA 0.000 4.120 4.120 -0.000 0.000 0.246 305 V C 2.600 178.842 176.094 0.247 0.000 1.046 305 V CA 1.580 63.991 62.300 0.185 0.000 1.053 305 V CB -0.727 31.161 31.823 0.109 0.000 0.679 305 V HN 0.785 nan 8.190 nan 0.000 0.458 306 K N -0.579 119.941 120.400 0.200 0.000 2.284 306 K HA 0.481 4.801 4.320 -0.000 0.000 0.198 306 K C 0.428 177.211 176.600 0.304 0.000 1.048 306 K CA 0.760 57.169 56.287 0.203 0.000 0.987 306 K CB 0.684 33.246 32.500 0.104 0.000 0.800 306 K HN 0.436 nan 8.250 nan 0.000 0.486 307 A N 1.202 124.152 122.820 0.217 0.000 2.564 307 A HA 0.420 4.740 4.320 -0.000 0.000 0.291 307 A C -2.932 174.554 177.584 -0.163 0.000 1.102 307 A CA -1.313 50.770 52.037 0.077 0.000 0.660 307 A CB 1.017 20.005 19.000 -0.020 0.000 1.283 307 A HN -0.208 nan 8.150 nan 0.000 0.430 308 P HA 0.296 nan 4.420 nan 0.000 0.274 308 P C -0.241 176.626 177.300 -0.722 0.000 1.231 308 P CA -0.115 62.311 63.100 -1.124 0.000 0.790 308 P CB 0.821 31.136 31.700 -2.308 0.000 0.951 309 R N 1.242 121.413 120.500 -0.548 0.000 2.300 309 R HA 0.093 4.433 4.340 -0.000 0.000 0.199 309 R C 1.289 177.593 176.300 0.007 0.000 0.920 309 R CA 0.659 56.660 56.100 -0.164 0.000 1.046 309 R CB -0.015 30.249 30.300 -0.060 0.000 0.984 309 R HN 0.692 nan 8.270 nan 0.000 0.493 310 W N -0.234 121.040 121.300 -0.043 0.000 3.388 310 W HA 0.563 5.223 4.660 -0.000 0.000 0.324 310 W C -0.359 176.320 176.519 0.267 0.000 1.250 310 W CA -0.517 56.876 57.345 0.080 0.000 1.809 310 W CB 0.039 29.462 29.460 -0.062 0.000 1.083 310 W HN -0.161 nan 8.180 nan 0.000 0.685 311 A N 1.393 124.242 122.820 0.048 0.000 2.587 311 A HA 0.799 5.119 4.320 -0.000 0.000 0.293 311 A C -1.789 175.511 177.584 -0.473 0.000 1.087 311 A CA -0.750 51.210 52.037 -0.127 0.000 0.692 311 A CB 2.226 21.032 19.000 -0.325 0.000 1.291 311 A HN 0.293 nan 8.150 nan 0.000 0.407 312 I N 0.068 120.218 120.570 -0.699 0.000 2.775 312 I HA 0.671 4.841 4.170 -0.000 0.000 0.295 312 I C -0.582 175.250 176.117 -0.476 0.000 1.287 312 I CA -0.696 60.179 61.300 -0.709 0.000 1.029 312 I CB 2.051 39.350 38.000 -1.169 0.000 1.282 312 I HN 0.979 nan 8.210 nan 0.000 0.426 313 A N 5.937 128.532 122.820 -0.375 0.000 2.258 313 A HA 0.395 4.715 4.320 -0.000 0.000 0.316 313 A C -1.453 175.941 177.584 -0.318 0.000 1.279 313 A CA -0.291 51.563 52.037 -0.304 0.000 0.876 313 A CB 0.271 19.108 19.000 -0.271 0.000 1.170 313 A HN 0.668 nan 8.150 nan 0.000 0.520 314 Y N 4.106 124.198 120.300 -0.347 0.000 2.486 314 Y HA 0.289 4.839 4.550 -0.000 0.000 0.348 314 Y C 0.051 175.735 175.900 -0.360 0.000 1.000 314 Y CA -0.119 57.798 58.100 -0.306 0.000 1.253 314 Y CB 0.567 38.933 38.460 -0.157 0.000 1.140 314 Y HN 0.471 nan 8.280 nan 0.000 0.526 315 K N 7.763 127.720 120.400 -0.739 0.000 2.234 315 K HA 0.178 4.498 4.320 -0.000 0.000 0.282 315 K C -0.663 175.758 176.600 -0.298 0.000 1.039 315 K CA -0.267 55.749 56.287 -0.451 0.000 0.928 315 K CB 0.782 33.138 32.500 -0.239 0.000 1.039 315 K HN 0.657 nan 8.250 nan 0.000 0.470 316 F N 3.992 123.910 119.950 -0.054 0.000 2.450 316 F HA 0.081 4.608 4.527 -0.000 0.000 0.339 316 F C -0.418 175.423 175.800 0.069 0.000 1.146 316 F CA -1.564 56.471 58.000 0.059 0.000 1.267 316 F CB 0.217 39.315 39.000 0.163 0.000 1.178 316 F HN 0.419 nan 8.300 nan 0.000 0.585 317 P HA 0.000 nan 4.420 nan 0.000 0.216 317 P CA 0.000 63.201 63.100 0.169 0.000 0.800 317 P CB 0.000 31.781 31.700 0.136 0.000 0.726