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 1z2i_1_D DATA FIRST_RESID 9 DATA SEQUENCE TVLARLDELE RFCRAVFLAV GTDEETADAA TRAMMHGTRL GVDSHGVRLL DATA SEQUENCE AHYVTALEGG RLNRRPQISR VSGFGAVETI DADHAHGARA TYAAMENAMA DATA SEQUENCE LAEKFGIGAV AIRNSSHFGP AGAYALEAAR QGYIGLAFCN SDSFVRLHDG DATA SEQUENCE AMRFHGTNPI AVGVPAADDM PWLLDMATSA VPYNRVLLYR SLGQQLPQGV DATA SEQUENCE ASDGDGVDTR DPNAVEMLAP VGGEFGFKGA ALAGVVEIFS AVLTGMRLSF DATA SEQUENCE DLAPMGGPDF STPRGLGAFV LALKPEAFLE RDVFDESMKR YLEVLRGSPA DATA SEQUENCE REDCKVMAPG DREWAVAAKR EREGAPVDPV TRAAFSELAE KFSVSPPTYH 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 9 T HA 0.000 nan 4.350 nan 0.000 0.228 9 T C 0.000 174.649 174.700 -0.086 0.000 1.109 9 T CA 0.000 62.046 62.100 -0.090 0.000 1.349 9 T CB 0.000 68.829 68.868 -0.065 0.000 0.612 10 V N 1.639 121.499 119.914 -0.091 0.000 3.230 10 V HA 0.673 4.796 4.120 0.005 0.000 0.302 10 V C -1.526 174.578 176.094 0.017 0.000 1.421 10 V CA -0.992 61.277 62.300 -0.053 0.000 1.065 10 V CB 2.183 33.956 31.823 -0.084 0.000 1.097 10 V HN 0.826 nan 8.190 nan 0.000 0.460 11 L N 1.932 123.214 121.223 0.098 0.000 2.352 11 L HA 0.945 5.287 4.340 0.005 0.000 0.269 11 L C -0.117 177.018 176.870 0.442 0.000 1.034 11 L CA -0.436 54.516 54.840 0.186 0.000 0.806 11 L CB 1.681 43.742 42.059 0.002 0.000 1.244 11 L HN 0.787 nan 8.230 nan 0.000 0.447 12 A N 1.387 124.426 122.820 0.365 0.000 2.486 12 A HA 0.669 4.992 4.320 0.005 0.000 0.300 12 A C -0.957 176.743 177.584 0.193 0.000 1.048 12 A CA -0.834 51.386 52.037 0.306 0.000 0.696 12 A CB 1.507 20.707 19.000 0.333 0.000 1.278 12 A HN 0.574 nan 8.150 nan 0.000 0.405 13 R N 1.868 122.412 120.500 0.074 0.000 2.537 13 R HA 0.164 4.507 4.340 0.005 0.000 0.280 13 R C 0.772 177.105 176.300 0.055 0.000 1.058 13 R CA -0.280 55.850 56.100 0.048 0.000 1.057 13 R CB 0.344 30.621 30.300 -0.039 0.000 0.973 13 R HN 0.794 nan 8.270 nan 0.000 0.438 14 L N 1.622 122.886 121.223 0.068 0.000 2.265 14 L HA -0.202 4.141 4.340 0.005 0.000 0.215 14 L C 0.884 177.786 176.870 0.054 0.000 1.117 14 L CA 1.439 56.322 54.840 0.072 0.000 0.782 14 L CB -0.201 41.903 42.059 0.074 0.000 0.914 14 L HN 0.558 nan 8.230 nan 0.000 0.441 15 D N -0.901 119.518 120.400 0.031 0.000 2.240 15 D HA -0.144 4.499 4.640 0.005 0.000 0.206 15 D C 2.046 178.351 176.300 0.010 0.000 0.963 15 D CA 0.375 54.387 54.000 0.019 0.000 0.863 15 D CB 0.175 40.978 40.800 0.006 0.000 0.973 15 D HN 0.115 nan 8.370 nan 0.000 0.501 16 E N 0.457 120.649 120.200 -0.013 0.000 2.106 16 E HA -0.050 4.302 4.350 0.005 0.000 0.192 16 E C 1.759 178.348 176.600 -0.019 0.000 0.984 16 E CA 0.761 57.131 56.400 -0.051 0.000 0.806 16 E CB -0.086 29.542 29.700 -0.120 0.000 0.750 16 E HN 0.249 nan 8.360 nan 0.000 0.458 17 L N 0.083 121.317 121.223 0.019 0.000 2.131 17 L HA -0.031 4.312 4.340 0.005 0.000 0.206 17 L C 2.548 179.478 176.870 0.101 0.000 1.087 17 L CA 1.121 55.998 54.840 0.063 0.000 0.767 17 L CB -0.305 41.813 42.059 0.099 0.000 0.917 17 L HN 0.250 nan 8.230 nan 0.000 0.441 18 E N 0.558 120.805 120.200 0.078 0.000 2.015 18 E HA -0.273 4.080 4.350 0.005 0.000 0.191 18 E C 2.378 179.011 176.600 0.054 0.000 0.991 18 E CA 1.019 57.462 56.400 0.071 0.000 0.802 18 E CB -0.039 29.697 29.700 0.058 0.000 0.759 18 E HN 0.202 nan 8.360 nan 0.000 0.447 19 R N -0.051 120.477 120.500 0.048 0.000 2.127 19 R HA -0.171 4.171 4.340 0.005 0.000 0.238 19 R C 2.293 178.623 176.300 0.049 0.000 1.134 19 R CA 1.416 57.539 56.100 0.037 0.000 0.975 19 R CB -0.477 29.840 30.300 0.028 0.000 0.865 19 R HN 0.319 nan 8.270 nan 0.000 0.447 20 F N 0.450 120.342 119.950 -0.096 0.000 2.084 20 F HA -0.245 4.284 4.527 0.005 0.000 0.296 20 F C 2.379 178.089 175.800 -0.151 0.000 1.111 20 F CA 1.582 59.495 58.000 -0.145 0.000 1.224 20 F CB -0.358 38.499 39.000 -0.238 0.000 0.991 20 F HN 0.022 nan 8.300 nan 0.000 0.471 21 C N 1.191 120.275 119.300 -0.361 0.000 2.413 21 C HA -0.160 4.303 4.460 0.005 0.000 0.276 21 C C 2.850 177.721 174.990 -0.199 0.000 1.248 21 C CA 1.416 60.185 59.018 -0.415 0.000 1.742 21 C CB -1.427 26.279 27.740 -0.057 0.000 2.017 21 C HN 0.535 nan 8.230 nan 0.000 0.481 22 R N 1.231 121.713 120.500 -0.030 0.000 2.075 22 R HA -0.099 4.244 4.340 0.005 0.000 0.232 22 R C 2.239 178.517 176.300 -0.036 0.000 1.126 22 R CA 1.685 57.816 56.100 0.052 0.000 0.963 22 R CB -0.414 29.899 30.300 0.022 0.000 0.858 22 R HN 0.464 nan 8.270 nan 0.000 0.435 23 A N 0.513 123.262 122.820 -0.118 0.000 1.902 23 A HA -0.102 4.221 4.320 0.005 0.000 0.217 23 A C 2.267 179.719 177.584 -0.221 0.000 1.181 23 A CA 1.658 53.623 52.037 -0.122 0.000 0.623 23 A CB -0.541 18.417 19.000 -0.070 0.000 0.818 23 A HN 0.230 nan 8.150 nan 0.000 0.443 24 V N -1.255 118.398 119.914 -0.434 0.000 2.343 24 V HA -0.249 3.874 4.120 0.005 0.000 0.247 24 V C 2.306 178.040 176.094 -0.601 0.000 1.051 24 V CA 2.020 63.950 62.300 -0.615 0.000 1.036 24 V CB -1.066 30.240 31.823 -0.862 0.000 0.654 24 V HN 0.587 nan 8.190 nan 0.000 0.451 25 F N -0.764 118.961 119.950 -0.374 0.000 2.126 25 F HA -0.205 4.324 4.527 0.005 0.000 0.299 25 F C 2.217 177.866 175.800 -0.252 0.000 1.096 25 F CA 1.285 59.106 58.000 -0.297 0.000 1.255 25 F CB -0.383 38.481 39.000 -0.227 0.000 0.997 25 F HN 0.111 nan 8.300 nan 0.000 0.479 26 L N 0.048 121.262 121.223 -0.013 0.000 2.083 26 L HA -0.180 4.163 4.340 0.005 0.000 0.209 26 L C 2.533 179.358 176.870 -0.075 0.000 1.083 26 L CA 1.781 56.599 54.840 -0.037 0.000 0.752 26 L CB -1.345 40.695 42.059 -0.031 0.000 0.899 26 L HN 0.093 nan 8.230 nan 0.000 0.433 27 A N -1.410 121.315 122.820 -0.158 0.000 1.969 27 A HA -0.110 4.213 4.320 0.005 0.000 0.218 27 A C 2.147 179.627 177.584 -0.172 0.000 1.169 27 A CA 1.496 53.447 52.037 -0.142 0.000 0.635 27 A CB -0.696 18.195 19.000 -0.181 0.000 0.810 27 A HN 0.231 nan 8.150 nan 0.000 0.445 28 V N -0.681 119.033 119.914 -0.333 0.000 3.305 28 V HA 0.188 4.311 4.120 0.005 0.000 0.269 28 V C 1.666 177.744 176.094 -0.028 0.000 1.157 28 V CA 0.949 63.131 62.300 -0.197 0.000 1.157 28 V CB -1.259 30.430 31.823 -0.224 0.000 0.772 28 V HN 1.118 nan 8.190 nan 0.000 0.498 29 G N 0.336 109.122 108.800 -0.024 0.000 2.171 29 G HA2 -0.229 3.734 3.960 0.005 0.000 0.238 29 G HA3 -0.229 3.734 3.960 0.005 0.000 0.238 29 G C 0.179 175.084 174.900 0.007 0.000 1.039 29 G CA 0.367 45.471 45.100 0.006 0.000 0.759 29 G HN 0.458 nan 8.290 nan 0.000 0.501 30 T N -0.081 114.473 114.554 -0.000 0.000 2.902 30 T HA 0.473 4.825 4.350 0.005 0.000 0.280 30 T C 0.565 175.251 174.700 -0.023 0.000 0.992 30 T CA -0.198 61.899 62.100 -0.005 0.000 1.015 30 T CB 0.785 69.653 68.868 0.000 0.000 1.044 30 T HN 0.224 nan 8.240 nan 0.000 0.520 31 D N 1.084 121.462 120.400 -0.037 0.000 2.364 31 D HA 0.031 4.674 4.640 0.005 0.000 0.236 31 D C 1.131 177.400 176.300 -0.052 0.000 1.221 31 D CA 0.283 54.260 54.000 -0.038 0.000 0.891 31 D CB 0.638 41.413 40.800 -0.042 0.000 1.190 31 D HN 0.693 nan 8.370 nan 0.000 0.449 32 E N 0.129 120.304 120.200 -0.042 0.000 2.158 32 E HA -0.124 4.228 4.350 0.005 0.000 0.191 32 E C 1.391 177.954 176.600 -0.062 0.000 0.982 32 E CA 0.560 56.933 56.400 -0.045 0.000 0.823 32 E CB 0.242 29.923 29.700 -0.032 0.000 0.766 32 E HN 0.458 nan 8.360 nan 0.000 0.468 33 E N -0.297 119.867 120.200 -0.058 0.000 2.216 33 E HA -0.091 4.262 4.350 0.005 0.000 0.192 33 E C 1.805 178.354 176.600 -0.085 0.000 0.988 33 E CA 1.004 57.367 56.400 -0.063 0.000 0.834 33 E CB -0.298 29.376 29.700 -0.043 0.000 0.772 33 E HN 0.097 nan 8.360 nan 0.000 0.479 34 T N 1.333 115.822 114.554 -0.107 0.000 2.904 34 T HA 0.060 4.413 4.350 0.005 0.000 0.267 34 T C 1.942 176.427 174.700 -0.358 0.000 1.059 34 T CA 1.227 63.221 62.100 -0.178 0.000 1.137 34 T CB -0.068 68.706 68.868 -0.157 0.000 0.879 34 T HN 0.370 nan 8.240 nan 0.000 0.467 35 A N 1.608 124.257 122.820 -0.284 0.000 1.930 35 A HA -0.045 4.277 4.320 0.005 0.000 0.215 35 A C 2.042 179.497 177.584 -0.215 0.000 1.176 35 A CA 1.270 53.119 52.037 -0.313 0.000 0.632 35 A CB -0.371 18.573 19.000 -0.094 0.000 0.819 35 A HN 0.288 nan 8.150 nan 0.000 0.445 36 D N 0.262 120.579 120.400 -0.137 0.000 2.123 36 D HA 0.013 4.655 4.640 0.005 0.000 0.200 36 D C 2.224 178.467 176.300 -0.095 0.000 0.976 36 D CA 1.526 55.468 54.000 -0.095 0.000 0.831 36 D CB -0.421 40.324 40.800 -0.091 0.000 0.974 36 D HN 0.385 nan 8.370 nan 0.000 0.469 37 A N 0.931 123.699 122.820 -0.086 0.000 1.898 37 A HA 0.012 4.334 4.320 0.005 0.000 0.216 37 A C 2.264 179.928 177.584 0.133 0.000 1.181 37 A CA 2.036 54.114 52.037 0.068 0.000 0.620 37 A CB -0.703 18.403 19.000 0.177 0.000 0.819 37 A HN 0.222 nan 8.150 nan 0.000 0.442 38 A N -1.228 121.489 122.820 -0.172 0.000 1.969 38 A HA -0.027 4.296 4.320 0.005 0.000 0.218 38 A C 2.206 179.778 177.584 -0.020 0.000 1.169 38 A CA 2.103 53.932 52.037 -0.347 0.000 0.635 38 A CB -0.912 17.206 19.000 -1.470 0.000 0.810 38 A HN 0.413 nan 8.150 nan 0.000 0.445 39 T N -0.698 113.868 114.554 0.020 0.000 3.014 39 T HA -0.018 4.334 4.350 0.005 0.000 0.263 39 T C 2.009 176.809 174.700 0.166 0.000 1.078 39 T CA 0.945 63.146 62.100 0.169 0.000 1.135 39 T CB -0.121 68.828 68.868 0.135 0.000 0.895 39 T HN 0.498 nan 8.240 nan 0.000 0.480 40 R N 1.230 121.815 120.500 0.142 0.000 2.075 40 R HA 0.087 4.430 4.340 0.005 0.000 0.232 40 R C 2.817 179.269 176.300 0.253 0.000 1.126 40 R CA 1.262 57.459 56.100 0.161 0.000 0.963 40 R CB -0.434 29.895 30.300 0.048 0.000 0.858 40 R HN 0.321 nan 8.270 nan 0.000 0.435 41 A N 1.069 124.064 122.820 0.291 0.000 1.933 41 A HA -0.147 4.176 4.320 0.005 0.000 0.218 41 A C 2.157 179.906 177.584 0.275 0.000 1.175 41 A CA 1.360 53.506 52.037 0.183 0.000 0.628 41 A CB -0.351 18.759 19.000 0.183 0.000 0.814 41 A HN 0.185 nan 8.150 nan 0.000 0.444 42 M N -1.550 118.244 119.600 0.324 0.000 2.236 42 M HA -0.042 4.441 4.480 0.005 0.000 0.266 42 M C 2.045 178.507 176.300 0.270 0.000 1.070 42 M CA 0.928 56.433 55.300 0.342 0.000 1.137 42 M CB -0.279 32.554 32.600 0.387 0.000 1.378 42 M HN 0.269 nan 8.290 nan 0.000 0.426 43 M N -0.868 118.874 119.600 0.236 0.000 2.229 43 M HA -0.156 4.327 4.480 0.005 0.000 0.264 43 M C 2.011 178.420 176.300 0.181 0.000 1.063 43 M CA 1.787 57.199 55.300 0.187 0.000 1.114 43 M CB -1.533 31.159 32.600 0.153 0.000 1.387 43 M HN 0.328 nan 8.290 nan 0.000 0.420 44 H N 0.016 119.153 119.070 0.111 0.000 2.293 44 H HA -0.052 4.507 4.556 0.005 0.000 0.300 44 H C 2.027 177.396 175.328 0.068 0.000 1.082 44 H CA 2.415 58.508 56.048 0.076 0.000 1.308 44 H CB -0.392 29.387 29.762 0.028 0.000 1.375 44 H HN 0.337 nan 8.280 nan 0.000 0.495 45 G N -1.177 107.736 108.800 0.189 0.000 2.418 45 G HA2 -0.258 3.705 3.960 0.005 0.000 0.217 45 G HA3 -0.258 3.705 3.960 0.005 0.000 0.217 45 G C 1.761 176.707 174.900 0.077 0.000 1.158 45 G CA 1.236 46.418 45.100 0.137 0.000 0.771 45 G HN 0.473 nan 8.290 nan 0.000 0.545 46 T N -0.142 114.482 114.554 0.117 0.000 2.821 46 T HA -0.042 4.311 4.350 0.005 0.000 0.267 46 T C 2.321 177.057 174.700 0.061 0.000 1.046 46 T CA 1.146 63.310 62.100 0.107 0.000 1.139 46 T CB -0.047 68.912 68.868 0.151 0.000 0.871 46 T HN 0.303 nan 8.240 nan 0.000 0.454 47 R N 0.641 121.164 120.500 0.039 0.000 2.090 47 R HA 0.097 4.440 4.340 0.005 0.000 0.228 47 R C 1.707 177.993 176.300 -0.024 0.000 1.110 47 R CA 0.937 57.052 56.100 0.025 0.000 0.973 47 R CB -0.178 30.146 30.300 0.040 0.000 0.869 47 R HN 0.353 nan 8.270 nan 0.000 0.440 48 L N -0.187 120.964 121.223 -0.120 0.000 2.611 48 L HA 0.235 4.578 4.340 0.005 0.000 0.229 48 L C 1.072 177.865 176.870 -0.130 0.000 1.137 48 L CA 0.522 55.246 54.840 -0.192 0.000 0.901 48 L CB 0.382 42.195 42.059 -0.409 0.000 1.098 48 L HN 0.603 nan 8.230 nan 0.000 0.456 49 G N 0.526 109.294 108.800 -0.054 0.000 2.184 49 G HA2 -0.302 3.661 3.960 0.005 0.000 0.264 49 G HA3 -0.302 3.661 3.960 0.005 0.000 0.264 49 G C 0.480 175.377 174.900 -0.006 0.000 0.975 49 G CA 0.381 45.466 45.100 -0.024 0.000 0.642 49 G HN 0.239 nan 8.290 nan 0.000 0.536 50 V N 1.714 121.627 119.914 -0.002 0.000 2.056 50 V HA 0.322 4.445 4.120 0.005 0.000 0.267 50 V C 1.298 177.462 176.094 0.116 0.000 1.535 50 V CA 0.453 62.787 62.300 0.056 0.000 1.475 50 V CB -0.167 31.689 31.823 0.054 0.000 1.441 50 V HN 0.295 nan 8.190 nan 0.000 0.500 51 D N 2.112 122.565 120.400 0.088 0.000 2.309 51 D HA -0.148 4.495 4.640 0.005 0.000 0.212 51 D C 2.218 178.572 176.300 0.089 0.000 0.968 51 D CA 1.545 55.602 54.000 0.095 0.000 0.882 51 D CB 0.176 41.016 40.800 0.065 0.000 0.918 51 D HN 0.786 nan 8.370 nan 0.000 0.503 52 S N 0.107 115.861 115.700 0.091 0.000 2.400 52 S HA -0.197 4.276 4.470 0.005 0.000 0.232 52 S C 1.139 175.658 174.600 -0.135 0.000 1.025 52 S CA 0.999 59.203 58.200 0.007 0.000 0.993 52 S CB -0.436 62.812 63.200 0.079 0.000 0.808 52 S HN 0.378 nan 8.310 nan 0.000 0.478 53 H N 1.016 120.176 119.070 0.150 0.000 2.481 53 H HA 0.586 5.145 4.556 0.005 0.000 0.273 53 H C 1.037 176.505 175.328 0.234 0.000 1.145 53 H CA -0.010 56.171 56.048 0.222 0.000 0.964 53 H CB 0.183 30.099 29.762 0.257 0.000 1.722 53 H HN 0.439 nan 8.280 nan 0.000 0.573 54 G N -0.259 108.687 108.800 0.245 0.000 2.882 54 G HA2 0.184 4.147 3.960 0.005 0.000 0.164 54 G HA3 0.184 4.147 3.960 0.005 0.000 0.164 54 G C 1.105 176.172 174.900 0.279 0.000 1.429 54 G CA 0.019 45.267 45.100 0.246 0.000 1.059 54 G HN 0.242 nan 8.290 nan 0.000 0.581 55 V N -0.562 119.523 119.914 0.284 0.000 3.305 55 V HA 0.015 4.138 4.120 0.005 0.000 0.269 55 V C 2.332 178.661 176.094 0.393 0.000 1.157 55 V CA 1.654 64.163 62.300 0.349 0.000 1.157 55 V CB -0.966 31.078 31.823 0.368 0.000 0.772 55 V HN 0.678 nan 8.190 nan 0.000 0.498 56 R N 0.552 121.210 120.500 0.264 0.000 2.316 56 R HA 0.189 4.531 4.340 0.005 0.000 0.202 56 R C 1.678 178.045 176.300 0.111 0.000 1.029 56 R CA 1.040 57.237 56.100 0.161 0.000 1.018 56 R CB -0.563 29.773 30.300 0.061 0.000 0.888 56 R HN 0.498 nan 8.270 nan 0.000 0.471 57 L N 0.604 121.902 121.223 0.124 0.000 2.554 57 L HA 0.075 4.418 4.340 0.005 0.000 0.226 57 L C 2.163 179.033 176.870 -0.001 0.000 1.137 57 L CA 0.135 54.953 54.840 -0.037 0.000 0.863 57 L CB -0.196 41.846 42.059 -0.028 0.000 0.985 57 L HN 0.272 nan 8.230 nan 0.000 0.451 58 L N 0.254 121.604 121.223 0.212 0.000 2.042 58 L HA -0.254 4.089 4.340 0.005 0.000 0.210 58 L C 2.789 179.715 176.870 0.095 0.000 1.076 58 L CA 1.550 56.502 54.840 0.186 0.000 0.749 58 L CB -0.240 41.906 42.059 0.145 0.000 0.893 58 L HN 0.327 nan 8.230 nan 0.000 0.432 59 A N -0.881 122.009 122.820 0.117 0.000 1.917 59 A HA -0.350 3.972 4.320 0.005 0.000 0.219 59 A C 2.013 179.611 177.584 0.023 0.000 1.182 59 A CA 2.183 54.264 52.037 0.074 0.000 0.633 59 A CB -0.951 18.090 19.000 0.069 0.000 0.819 59 A HN 0.687 nan 8.150 nan 0.000 0.448 60 H N -2.152 116.870 119.070 -0.080 0.000 2.326 60 H HA -0.131 4.428 4.556 0.005 0.000 0.301 60 H C 1.844 177.194 175.328 0.036 0.000 1.081 60 H CA 2.101 58.098 56.048 -0.085 0.000 1.334 60 H CB -0.339 29.298 29.762 -0.209 0.000 1.385 60 H HN 0.615 nan 8.280 nan 0.000 0.504 61 Y N -0.180 120.285 120.300 0.275 0.000 2.165 61 Y HA -0.246 4.306 4.550 0.005 0.000 0.286 61 Y C 2.818 178.819 175.900 0.167 0.000 1.155 61 Y CA 0.974 59.269 58.100 0.325 0.000 1.164 61 Y CB -0.204 38.576 38.460 0.534 0.000 0.978 61 Y HN 0.266 nan 8.280 nan 0.000 0.513 62 V N -3.363 116.653 119.914 0.170 0.000 2.515 62 V HA -0.198 3.925 4.120 0.005 0.000 0.250 62 V C 1.761 177.865 176.094 0.017 0.000 1.058 62 V CA 2.151 64.477 62.300 0.043 0.000 1.064 62 V CB -1.210 30.578 31.823 -0.058 0.000 0.675 62 V HN 0.318 nan 8.190 nan 0.000 0.461 63 T N 0.992 115.487 114.554 -0.098 0.000 2.857 63 T HA 0.133 4.486 4.350 0.005 0.000 0.266 63 T C 2.139 176.705 174.700 -0.223 0.000 1.048 63 T CA 1.626 63.548 62.100 -0.296 0.000 1.139 63 T CB -0.359 68.118 68.868 -0.653 0.000 0.874 63 T HN 0.715 nan 8.240 nan 0.000 0.455 64 A N 0.972 123.754 122.820 -0.063 0.000 1.968 64 A HA 0.152 4.475 4.320 0.005 0.000 0.217 64 A C 2.246 179.935 177.584 0.176 0.000 1.169 64 A CA 0.852 52.996 52.037 0.179 0.000 0.638 64 A CB -0.645 18.515 19.000 0.267 0.000 0.812 64 A HN 0.428 nan 8.150 nan 0.000 0.446 65 L N -0.752 120.571 121.223 0.166 0.000 2.005 65 L HA -0.167 4.175 4.340 0.005 0.000 0.207 65 L C 2.607 179.538 176.870 0.101 0.000 1.072 65 L CA 1.615 56.543 54.840 0.148 0.000 0.744 65 L CB -0.569 41.587 42.059 0.161 0.000 0.895 65 L HN 0.445 nan 8.230 nan 0.000 0.433 66 E N -0.121 120.125 120.200 0.077 0.000 2.153 66 E HA -0.162 4.191 4.350 0.005 0.000 0.194 66 E C 2.140 178.774 176.600 0.056 0.000 0.988 66 E CA 0.960 57.400 56.400 0.066 0.000 0.811 66 E CB -0.253 29.485 29.700 0.064 0.000 0.746 66 E HN 0.562 nan 8.360 nan 0.000 0.466 67 G N -0.034 108.801 108.800 0.058 0.000 2.422 67 G HA2 -0.066 3.897 3.960 0.005 0.000 0.218 67 G HA3 -0.066 3.897 3.960 0.005 0.000 0.218 67 G C 1.184 176.142 174.900 0.097 0.000 1.140 67 G CA 0.791 45.947 45.100 0.093 0.000 0.775 67 G HN 0.466 nan 8.290 nan 0.000 0.545 68 G N -0.567 108.290 108.800 0.096 0.000 2.211 68 G HA2 -0.237 3.726 3.960 0.005 0.000 0.201 68 G HA3 -0.237 3.726 3.960 0.005 0.000 0.201 68 G C 1.115 176.056 174.900 0.069 0.000 0.997 68 G CA 0.885 46.028 45.100 0.071 0.000 0.652 68 G HN 0.591 nan 8.290 nan 0.000 0.500 69 R N 0.118 120.683 120.500 0.108 0.000 2.073 69 R HA 0.187 4.530 4.340 0.005 0.000 0.234 69 R C 0.914 177.284 176.300 0.117 0.000 1.134 69 R CA 1.215 57.376 56.100 0.103 0.000 0.952 69 R CB -0.237 30.160 30.300 0.161 0.000 0.850 69 R HN 0.390 nan 8.270 nan 0.000 0.433 70 L N 2.081 123.401 121.223 0.162 0.000 2.275 70 L HA 0.252 4.594 4.340 0.005 0.000 0.288 70 L C -0.423 176.530 176.870 0.138 0.000 1.046 70 L CA -0.984 53.963 54.840 0.178 0.000 0.805 70 L CB 1.229 43.437 42.059 0.248 0.000 1.193 70 L HN 0.171 nan 8.230 nan 0.000 0.426 71 N N 2.607 121.388 118.700 0.135 0.000 2.475 71 N HA 0.084 4.827 4.740 0.005 0.000 0.267 71 N C 0.891 176.450 175.510 0.081 0.000 1.169 71 N CA 0.180 53.294 53.050 0.107 0.000 0.947 71 N CB 1.049 39.612 38.487 0.126 0.000 1.061 71 N HN 0.492 nan 8.380 nan 0.000 0.466 72 R N 2.648 123.186 120.500 0.062 0.000 2.115 72 R HA 0.064 4.407 4.340 0.005 0.000 0.226 72 R C 0.221 176.532 176.300 0.019 0.000 1.100 72 R CA 1.049 57.172 56.100 0.038 0.000 0.980 72 R CB 0.202 30.524 30.300 0.037 0.000 0.875 72 R HN 0.430 nan 8.270 nan 0.000 0.445 73 R N 1.115 121.632 120.500 0.028 0.000 2.651 73 R HA 0.235 4.578 4.340 0.005 0.000 0.282 73 R C -2.517 173.797 176.300 0.023 0.000 1.565 73 R CA -1.488 54.623 56.100 0.017 0.000 1.661 73 R CB 1.368 31.677 30.300 0.015 0.000 1.189 73 R HN 0.068 nan 8.270 nan 0.000 0.621 74 P HA 0.004 nan 4.420 nan 0.000 0.271 74 P C -0.726 176.577 177.300 0.005 0.000 1.216 74 P CA -0.298 62.815 63.100 0.022 0.000 0.771 74 P CB 1.211 32.926 31.700 0.024 0.000 0.864 75 Q N 2.927 122.726 119.800 -0.001 0.000 2.509 75 Q HA 0.354 4.697 4.340 0.005 0.000 0.236 75 Q C -0.302 175.684 176.000 -0.022 0.000 1.073 75 Q CA -0.298 55.500 55.803 -0.009 0.000 0.867 75 Q CB -0.514 28.221 28.738 -0.004 0.000 1.181 75 Q HN 0.429 nan 8.270 nan 0.000 0.526 76 I N 2.346 122.903 120.570 -0.023 0.000 2.505 76 I HA 0.124 4.297 4.170 0.005 0.000 0.287 76 I C 0.070 176.168 176.117 -0.032 0.000 1.104 76 I CA 0.114 61.394 61.300 -0.033 0.000 1.387 76 I CB 0.166 38.149 38.000 -0.029 0.000 1.404 76 I HN 0.516 nan 8.210 nan 0.000 0.528 77 S N 5.918 121.595 115.700 -0.038 0.000 2.569 77 S HA 0.617 5.090 4.470 0.005 0.000 0.280 77 S C -0.531 174.047 174.600 -0.037 0.000 1.111 77 S CA -1.287 56.894 58.200 -0.032 0.000 0.887 77 S CB 1.841 65.025 63.200 -0.026 0.000 1.095 77 S HN 0.687 nan 8.310 nan 0.000 0.476 78 R N 0.834 121.315 120.500 -0.031 0.000 2.210 78 R HA 0.512 4.854 4.340 0.005 0.000 0.338 78 R C 0.844 177.128 176.300 -0.027 0.000 1.062 78 R CA -0.766 55.313 56.100 -0.035 0.000 0.902 78 R CB 0.903 31.183 30.300 -0.034 0.000 1.050 78 R HN 0.544 nan 8.270 nan 0.000 0.461 79 V N 1.845 121.741 119.914 -0.030 0.000 2.515 79 V HA -0.118 4.004 4.120 0.005 0.000 0.250 79 V C 0.465 176.551 176.094 -0.014 0.000 1.058 79 V CA 2.018 64.305 62.300 -0.021 0.000 1.064 79 V CB -0.180 31.629 31.823 -0.024 0.000 0.675 79 V HN 1.011 nan 8.190 nan 0.000 0.461 80 S N -2.164 113.521 115.700 -0.026 0.000 2.703 80 S HA 0.775 5.248 4.470 0.005 0.000 0.273 80 S C -0.315 174.248 174.600 -0.060 0.000 1.178 80 S CA -0.140 58.047 58.200 -0.021 0.000 0.838 80 S CB 1.264 64.457 63.200 -0.013 0.000 1.178 80 S HN 1.838 nan 8.310 nan 0.000 0.494 81 G N 0.370 109.124 108.800 -0.077 0.000 2.220 81 G HA2 0.495 4.457 3.960 0.005 0.000 0.232 81 G HA3 0.495 4.457 3.960 0.005 0.000 0.232 81 G C -1.356 173.507 174.900 -0.062 0.000 1.680 81 G CA -0.381 44.619 45.100 -0.166 0.000 0.922 81 G HN 1.828 nan 8.290 nan 0.000 0.723 82 F N 1.008 120.918 119.950 -0.067 0.000 2.591 82 F HA 0.912 5.442 4.527 0.005 0.000 0.309 82 F C 0.873 176.568 175.800 -0.176 0.000 1.098 82 F CA -0.605 57.343 58.000 -0.087 0.000 0.937 82 F CB 1.387 40.353 39.000 -0.056 0.000 1.250 82 F HN 2.187 nan 8.300 nan 0.000 0.447 83 G N 1.684 110.479 108.800 -0.008 0.000 2.536 83 G HA2 0.021 3.984 3.960 0.005 0.000 0.280 83 G HA3 0.021 3.984 3.960 0.005 0.000 0.280 83 G C 0.545 174.900 174.900 -0.908 0.000 1.152 83 G CA 0.743 45.589 45.100 -0.424 0.000 0.970 83 G HN 1.947 nan 8.290 nan 0.000 0.549 84 A N -0.069 122.285 122.820 -0.777 0.000 2.460 84 A HA 0.665 4.988 4.320 0.005 0.000 0.258 84 A C 0.905 178.341 177.584 -0.246 0.000 1.300 84 A CA 1.566 53.273 52.037 -0.549 0.000 0.913 84 A CB -0.591 18.214 19.000 -0.326 0.000 1.031 84 A HN 2.270 nan 8.150 nan 0.000 0.512 85 V N -2.283 117.471 119.914 -0.267 0.000 3.074 85 V HA 0.931 5.054 4.120 0.005 0.000 0.314 85 V C -1.087 174.861 176.094 -0.244 0.000 1.117 85 V CA -0.656 61.511 62.300 -0.223 0.000 1.014 85 V CB 1.762 33.448 31.823 -0.229 0.000 1.057 85 V HN 0.587 nan 8.190 nan 0.000 0.438 86 E N 0.011 120.097 120.200 -0.189 0.000 2.401 86 E HA 0.382 4.735 4.350 0.005 0.000 0.283 86 E C -1.538 174.994 176.600 -0.113 0.000 1.053 86 E CA -0.667 55.638 56.400 -0.159 0.000 0.842 86 E CB 1.601 31.231 29.700 -0.117 0.000 1.222 86 E HN 0.846 nan 8.360 nan 0.000 0.429 87 T N 2.311 116.810 114.554 -0.092 0.000 2.771 87 T HA 0.570 4.923 4.350 0.005 0.000 0.281 87 T C -0.963 173.702 174.700 -0.058 0.000 0.982 87 T CA -0.454 61.610 62.100 -0.059 0.000 0.978 87 T CB 0.445 69.288 68.868 -0.041 0.000 0.930 87 T HN 0.394 nan 8.240 nan 0.000 0.447 88 I N 4.540 125.075 120.570 -0.058 0.000 2.412 88 I HA 0.375 4.548 4.170 0.005 0.000 0.296 88 I C 0.031 176.112 176.117 -0.060 0.000 0.987 88 I CA -0.523 60.742 61.300 -0.060 0.000 1.180 88 I CB 1.774 39.733 38.000 -0.068 0.000 1.340 88 I HN 0.608 nan 8.210 nan 0.000 0.455 89 D N 5.854 126.216 120.400 -0.063 0.000 2.412 89 D HA 0.308 4.950 4.640 0.005 0.000 0.224 89 D C 0.511 176.756 176.300 -0.091 0.000 1.093 89 D CA -0.174 53.777 54.000 -0.082 0.000 0.850 89 D CB 1.788 42.538 40.800 -0.083 0.000 1.046 89 D HN 0.677 nan 8.370 nan 0.000 0.507 90 A N 3.683 126.445 122.820 -0.098 0.000 2.172 90 A HA -0.108 4.214 4.320 0.005 0.000 0.216 90 A C 1.009 178.536 177.584 -0.096 0.000 1.154 90 A CA 0.734 52.721 52.037 -0.083 0.000 0.701 90 A CB -0.070 18.890 19.000 -0.067 0.000 0.789 90 A HN 0.744 nan 8.150 nan 0.000 0.465 91 D N -1.358 118.932 120.400 -0.184 0.000 2.746 91 D HA -0.214 4.428 4.640 0.005 0.000 0.236 91 D C 0.020 176.235 176.300 -0.142 0.000 1.129 91 D CA 1.187 55.056 54.000 -0.219 0.000 0.691 91 D CB -2.217 38.540 40.800 -0.073 0.000 1.077 91 D HN 0.692 nan 8.370 nan 0.000 0.432 92 H N -3.870 115.206 119.070 0.012 0.000 2.899 92 H HA -0.192 4.367 4.556 0.005 0.000 0.282 92 H C 0.898 176.247 175.328 0.036 0.000 1.198 92 H CA 1.228 57.290 56.048 0.023 0.000 1.140 92 H CB -2.116 27.664 29.762 0.031 0.000 1.317 92 H HN 0.624 nan 8.280 nan 0.000 0.375 93 A N 0.655 123.524 122.820 0.080 0.000 2.409 93 A HA 0.154 4.477 4.320 0.005 0.000 0.246 93 A C 0.808 178.450 177.584 0.096 0.000 1.099 93 A CA 0.053 52.136 52.037 0.076 0.000 0.789 93 A CB 0.177 19.196 19.000 0.031 0.000 1.053 93 A HN 0.511 nan 8.150 nan 0.000 0.503 94 H N 0.319 119.384 119.070 -0.008 0.000 2.764 94 H HA 0.158 4.717 4.556 0.005 0.000 0.341 94 H C 1.595 176.914 175.328 -0.016 0.000 1.072 94 H CA 0.601 56.631 56.048 -0.030 0.000 1.444 94 H CB 0.933 30.604 29.762 -0.153 0.000 1.458 94 H HN 0.706 nan 8.280 nan 0.000 0.572 95 G N 3.822 112.373 108.800 -0.416 0.000 2.624 95 G HA2 -0.409 3.553 3.960 0.005 0.000 0.221 95 G HA3 -0.409 3.553 3.960 0.005 0.000 0.221 95 G C 1.660 176.494 174.900 -0.110 0.000 1.169 95 G CA 1.293 46.273 45.100 -0.201 0.000 0.771 95 G HN 0.753 nan 8.290 nan 0.000 0.598 96 A N 0.481 123.264 122.820 -0.062 0.000 1.933 96 A HA -0.038 4.285 4.320 0.005 0.000 0.218 96 A C 2.341 180.053 177.584 0.213 0.000 1.175 96 A CA 2.275 54.423 52.037 0.185 0.000 0.628 96 A CB -0.404 18.829 19.000 0.389 0.000 0.814 96 A HN 0.385 nan 8.150 nan 0.000 0.444 97 R N 0.103 120.724 120.500 0.201 0.000 2.066 97 R HA 0.055 4.398 4.340 0.005 0.000 0.232 97 R C 2.149 178.483 176.300 0.056 0.000 1.131 97 R CA 1.913 58.096 56.100 0.138 0.000 0.955 97 R CB -0.880 29.467 30.300 0.079 0.000 0.851 97 R HN 0.347 nan 8.270 nan 0.000 0.432 98 A N -0.944 121.872 122.820 -0.007 0.000 1.933 98 A HA -0.099 4.224 4.320 0.005 0.000 0.218 98 A C 2.040 179.549 177.584 -0.125 0.000 1.175 98 A CA 1.989 53.992 52.037 -0.058 0.000 0.628 98 A CB -0.714 18.248 19.000 -0.064 0.000 0.814 98 A HN 0.485 nan 8.150 nan 0.000 0.444 99 T N -2.293 112.106 114.554 -0.258 0.000 3.044 99 T HA 0.053 4.406 4.350 0.005 0.000 0.255 99 T C 1.599 176.065 174.700 -0.390 0.000 1.073 99 T CA 0.718 62.511 62.100 -0.512 0.000 1.125 99 T CB -0.298 67.915 68.868 -1.091 0.000 0.908 99 T HN 0.553 nan 8.240 nan 0.000 0.480 100 Y N 1.238 121.464 120.300 -0.123 0.000 2.314 100 Y HA 0.047 4.600 4.550 0.005 0.000 0.293 100 Y C 2.704 178.589 175.900 -0.024 0.000 1.129 100 Y CA 0.483 58.622 58.100 0.065 0.000 1.201 100 Y CB -0.025 38.505 38.460 0.115 0.000 0.999 100 Y HN 0.228 nan 8.280 nan 0.000 0.541 101 A N -0.190 122.692 122.820 0.103 0.000 1.898 101 A HA -0.060 4.263 4.320 0.005 0.000 0.214 101 A C 2.320 179.887 177.584 -0.028 0.000 1.183 101 A CA 1.284 53.337 52.037 0.026 0.000 0.622 101 A CB -1.015 17.987 19.000 0.004 0.000 0.824 101 A HN 0.381 nan 8.150 nan 0.000 0.444 102 A N -0.981 121.796 122.820 -0.071 0.000 1.933 102 A HA -0.115 4.207 4.320 0.005 0.000 0.218 102 A C 2.148 179.657 177.584 -0.126 0.000 1.175 102 A CA 2.186 54.154 52.037 -0.116 0.000 0.628 102 A CB -0.442 18.462 19.000 -0.159 0.000 0.814 102 A HN 0.514 nan 8.150 nan 0.000 0.444 103 M N 0.649 120.191 119.600 -0.096 0.000 2.200 103 M HA -0.104 4.379 4.480 0.005 0.000 0.265 103 M C 1.931 178.177 176.300 -0.090 0.000 1.066 103 M CA 2.106 57.352 55.300 -0.089 0.000 1.127 103 M CB -0.513 32.082 32.600 -0.009 0.000 1.379 103 M HN 0.635 nan 8.290 nan 0.000 0.420 104 E N -1.319 118.856 120.200 -0.043 0.000 2.265 104 E HA -0.205 4.148 4.350 0.005 0.000 0.196 104 E C 1.289 177.835 176.600 -0.091 0.000 0.996 104 E CA 1.407 57.770 56.400 -0.061 0.000 0.832 104 E CB -0.490 29.195 29.700 -0.025 0.000 0.756 104 E HN 0.471 nan 8.360 nan 0.000 0.491 105 N N 1.202 119.850 118.700 -0.087 0.000 2.251 105 N HA 0.033 4.776 4.740 0.005 0.000 0.181 105 N C 1.756 177.201 175.510 -0.108 0.000 1.019 105 N CA 1.538 54.538 53.050 -0.083 0.000 0.862 105 N CB -0.374 38.068 38.487 -0.076 0.000 0.992 105 N HN 0.329 nan 8.380 nan 0.000 0.429 106 A N 0.716 123.447 122.820 -0.148 0.000 2.019 106 A HA -0.062 4.261 4.320 0.005 0.000 0.219 106 A C 2.135 179.587 177.584 -0.220 0.000 1.164 106 A CA 1.088 53.021 52.037 -0.172 0.000 0.644 106 A CB -0.421 18.452 19.000 -0.212 0.000 0.805 106 A HN 0.201 nan 8.150 nan 0.000 0.449 107 M N -0.934 118.474 119.600 -0.320 0.000 2.236 107 M HA -0.028 4.455 4.480 0.005 0.000 0.266 107 M C 2.533 178.610 176.300 -0.371 0.000 1.070 107 M CA 1.133 56.048 55.300 -0.642 0.000 1.137 107 M CB -0.340 31.828 32.600 -0.720 0.000 1.378 107 M HN 0.451 nan 8.290 nan 0.000 0.426 108 A N 0.731 123.447 122.820 -0.173 0.000 1.902 108 A HA -0.104 4.219 4.320 0.005 0.000 0.217 108 A C 2.084 179.675 177.584 0.011 0.000 1.181 108 A CA 1.358 53.362 52.037 -0.056 0.000 0.623 108 A CB -0.852 18.128 19.000 -0.034 0.000 0.818 108 A HN 0.442 nan 8.150 nan 0.000 0.443 109 L N -0.994 120.250 121.223 0.034 0.000 2.156 109 L HA -0.106 4.237 4.340 0.005 0.000 0.208 109 L C 2.991 179.995 176.870 0.224 0.000 1.095 109 L CA 0.813 55.766 54.840 0.190 0.000 0.770 109 L CB -0.405 41.730 42.059 0.126 0.000 0.914 109 L HN 0.426 nan 8.230 nan 0.000 0.439 110 A N -0.249 122.628 122.820 0.095 0.000 1.969 110 A HA -0.211 4.111 4.320 0.005 0.000 0.218 110 A C 2.160 179.868 177.584 0.206 0.000 1.169 110 A CA 1.549 53.683 52.037 0.161 0.000 0.635 110 A CB -0.300 18.783 19.000 0.138 0.000 0.810 110 A HN 0.336 nan 8.150 nan 0.000 0.445 111 E N -0.229 120.077 120.200 0.176 0.000 2.274 111 E HA -0.075 4.278 4.350 0.005 0.000 0.194 111 E C 1.865 178.452 176.600 -0.022 0.000 0.996 111 E CA 1.329 57.810 56.400 0.135 0.000 0.840 111 E CB -0.074 29.706 29.700 0.133 0.000 0.772 111 E HN 0.613 nan 8.360 nan 0.000 0.491 112 K N -1.636 118.708 120.400 -0.093 0.000 2.335 112 K HA 0.098 4.421 4.320 0.005 0.000 0.195 112 K C 0.153 176.333 176.600 -0.701 0.000 1.058 112 K CA 0.356 56.392 56.287 -0.419 0.000 0.988 112 K CB 0.308 32.479 32.500 -0.548 0.000 0.880 112 K HN 0.106 nan 8.250 nan 0.000 0.513 113 F N -1.143 118.809 119.950 0.003 0.000 2.781 113 F HA 0.315 4.845 4.527 0.005 0.000 0.322 113 F C 1.088 176.871 175.800 -0.029 0.000 1.108 113 F CA 0.098 58.093 58.000 -0.009 0.000 1.179 113 F CB 1.663 40.667 39.000 0.007 0.000 1.072 113 F HN 0.162 nan 8.300 nan 0.000 0.545 114 G N 1.301 110.156 108.800 0.093 0.000 2.347 114 G HA2 -0.320 3.642 3.960 0.005 0.000 0.247 114 G HA3 -0.320 3.642 3.960 0.005 0.000 0.247 114 G C 0.051 175.038 174.900 0.145 0.000 1.037 114 G CA 0.563 45.680 45.100 0.028 0.000 0.622 114 G HN 0.257 nan 8.290 nan 0.000 0.521 115 I N -2.070 118.608 120.570 0.180 0.000 3.095 115 I HA 0.900 5.073 4.170 0.005 0.000 0.310 115 I C 0.143 176.336 176.117 0.127 0.000 1.196 115 I CA -1.652 59.752 61.300 0.173 0.000 0.985 115 I CB 1.622 39.727 38.000 0.175 0.000 1.250 115 I HN 0.962 nan 8.210 nan 0.000 0.446 116 G N 1.163 109.995 108.800 0.055 0.000 2.684 116 G HA2 0.830 4.793 3.960 0.005 0.000 0.289 116 G HA3 0.830 4.793 3.960 0.005 0.000 0.289 116 G C -1.756 173.088 174.900 -0.093 0.000 1.416 116 G CA -0.382 44.708 45.100 -0.017 0.000 1.235 116 G HN 0.960 nan 8.290 nan 0.000 0.576 117 A N 1.286 124.037 122.820 -0.115 0.000 2.343 117 A HA 0.890 5.213 4.320 0.005 0.000 0.316 117 A C -0.308 177.101 177.584 -0.292 0.000 1.104 117 A CA -0.686 51.209 52.037 -0.237 0.000 0.768 117 A CB 1.773 20.805 19.000 0.054 0.000 1.213 117 A HN 2.120 nan 8.150 nan 0.000 0.456 118 V N -0.008 119.601 119.914 -0.509 0.000 2.569 118 V HA 0.851 4.974 4.120 0.005 0.000 0.301 118 V C 0.097 176.009 176.094 -0.302 0.000 1.044 118 V CA -0.428 61.681 62.300 -0.318 0.000 0.874 118 V CB 0.786 32.463 31.823 -0.244 0.000 1.002 118 V HN 1.657 nan 8.190 nan 0.000 0.424 119 A N 6.001 128.782 122.820 -0.065 0.000 2.354 119 A HA 0.845 5.168 4.320 0.005 0.000 0.269 119 A C -0.194 177.391 177.584 0.001 0.000 1.109 119 A CA -0.463 51.629 52.037 0.092 0.000 0.800 119 A CB 0.243 19.323 19.000 0.134 0.000 1.045 119 A HN 0.960 nan 8.150 nan 0.000 0.489 120 I N 2.398 122.981 120.570 0.023 0.000 2.378 120 I HA 0.393 4.566 4.170 0.005 0.000 0.291 120 I C 0.329 176.435 176.117 -0.019 0.000 0.992 120 I CA -0.268 61.017 61.300 -0.025 0.000 1.154 120 I CB 1.570 39.543 38.000 -0.045 0.000 1.315 120 I HN 0.711 nan 8.210 nan 0.000 0.448 121 R N 3.722 124.198 120.500 -0.041 0.000 2.787 121 R HA 0.436 4.779 4.340 0.005 0.000 0.271 121 R C -0.300 175.954 176.300 -0.076 0.000 0.993 121 R CA -1.048 55.023 56.100 -0.048 0.000 0.993 121 R CB 1.069 31.339 30.300 -0.050 0.000 1.155 121 R HN 0.579 nan 8.270 nan 0.000 0.486 122 N N 0.013 118.669 118.700 -0.073 0.000 2.669 122 N HA -0.226 4.517 4.740 0.005 0.000 0.266 122 N C -0.843 174.631 175.510 -0.060 0.000 1.024 122 N CA 0.779 53.773 53.050 -0.093 0.000 0.766 122 N CB -0.395 37.905 38.487 -0.311 0.000 0.898 122 N HN 0.415 nan 8.380 nan 0.000 0.548 123 S N -0.966 114.718 115.700 -0.027 0.000 2.721 123 S HA 0.857 5.330 4.470 0.005 0.000 0.296 123 S C 0.003 174.602 174.600 -0.001 0.000 1.093 123 S CA 0.171 58.354 58.200 -0.028 0.000 0.959 123 S CB 1.259 64.418 63.200 -0.069 0.000 1.301 123 S HN 0.466 nan 8.310 nan 0.000 0.550 124 S N -0.291 115.390 115.700 -0.031 0.000 2.776 124 S HA 0.426 4.899 4.470 0.005 0.000 0.292 124 S C -0.923 173.657 174.600 -0.033 0.000 1.187 124 S CA -0.734 57.473 58.200 0.011 0.000 0.834 124 S CB 0.376 63.628 63.200 0.087 0.000 1.199 124 S HN 0.818 nan 8.310 nan 0.000 0.514 125 H N 1.495 120.558 119.070 -0.013 0.000 3.125 125 H HA 0.072 4.631 4.556 0.005 0.000 0.310 125 H C 0.139 175.504 175.328 0.062 0.000 0.980 125 H CA 0.728 56.792 56.048 0.027 0.000 1.422 125 H CB 0.008 29.894 29.762 0.206 0.000 1.432 125 H HN 0.711 nan 8.280 nan 0.000 0.577 126 F N 2.919 122.740 119.950 -0.215 0.000 2.708 126 F HA 0.353 4.882 4.527 0.004 0.000 0.300 126 F C 1.009 176.869 175.800 0.100 0.000 1.118 126 F CA -0.278 57.662 58.000 -0.100 0.000 1.307 126 F CB 0.271 39.152 39.000 -0.198 0.000 0.986 126 F HN 0.794 nan 8.300 nan 0.000 0.522 127 G N 2.681 111.809 108.800 0.547 0.000 2.547 127 G HA2 -0.321 3.642 3.960 0.005 0.000 0.271 127 G HA3 -0.321 3.642 3.960 0.005 0.000 0.271 127 G C -2.622 172.461 174.900 0.305 0.000 1.209 127 G CA -0.326 45.170 45.100 0.660 0.000 0.959 127 G HN 0.308 nan 8.290 nan 0.000 0.563 128 P HA 0.441 nan 4.420 nan 0.000 0.276 128 P C 0.699 177.845 177.300 -0.256 0.000 1.243 128 P CA 0.842 63.898 63.100 -0.073 0.000 0.768 128 P CB 1.126 32.876 31.700 0.083 0.000 0.856 129 A N 4.571 127.303 122.820 -0.147 0.000 1.972 129 A HA -0.087 4.235 4.320 0.005 0.000 0.219 129 A C 2.291 179.696 177.584 -0.299 0.000 1.169 129 A CA 1.926 53.821 52.037 -0.237 0.000 0.635 129 A CB -1.641 17.423 19.000 0.106 0.000 0.810 129 A HN 0.606 nan 8.150 nan 0.000 0.446 130 G N -0.792 107.873 108.800 -0.225 0.000 2.535 130 G HA2 0.081 4.044 3.960 0.005 0.000 0.218 130 G HA3 0.081 4.044 3.960 0.005 0.000 0.218 130 G C 1.541 176.127 174.900 -0.522 0.000 1.122 130 G CA 1.163 46.146 45.100 -0.195 0.000 0.769 130 G HN 0.743 nan 8.290 nan 0.000 0.549 131 A N 0.512 122.686 122.820 -1.078 0.000 1.908 131 A HA -0.030 4.293 4.320 0.005 0.000 0.218 131 A C 2.140 179.076 177.584 -1.080 0.000 1.181 131 A CA 1.569 52.673 52.037 -1.554 0.000 0.627 131 A CB -0.545 17.471 19.000 -1.640 0.000 0.818 131 A HN 0.480 nan 8.150 nan 0.000 0.445 132 Y N -0.691 119.284 120.300 -0.542 0.000 2.314 132 Y HA 0.210 4.762 4.550 0.005 0.000 0.294 132 Y C 2.835 178.623 175.900 -0.187 0.000 1.119 132 Y CA 0.425 58.298 58.100 -0.378 0.000 1.179 132 Y CB -0.543 37.606 38.460 -0.518 0.000 1.025 132 Y HN 0.280 nan 8.280 nan 0.000 0.541 133 A N 0.621 123.377 122.820 -0.107 0.000 1.898 133 A HA -0.133 4.189 4.320 0.005 0.000 0.216 133 A C 2.177 179.788 177.584 0.045 0.000 1.181 133 A CA 1.276 53.301 52.037 -0.020 0.000 0.620 133 A CB -0.867 18.125 19.000 -0.014 0.000 0.819 133 A HN 0.479 nan 8.150 nan 0.000 0.442 134 L N -0.675 120.564 121.223 0.027 0.000 2.275 134 L HA -0.099 4.244 4.340 0.005 0.000 0.215 134 L C 2.180 179.130 176.870 0.134 0.000 1.119 134 L CA 1.699 56.627 54.840 0.147 0.000 0.790 134 L CB -0.616 41.593 42.059 0.250 0.000 0.919 134 L HN 0.410 nan 8.230 nan 0.000 0.443 135 E N 0.302 120.550 120.200 0.082 0.000 2.047 135 E HA -0.151 4.202 4.350 0.005 0.000 0.191 135 E C 2.129 178.800 176.600 0.117 0.000 0.987 135 E CA 1.317 57.786 56.400 0.115 0.000 0.799 135 E CB 0.073 29.881 29.700 0.179 0.000 0.752 135 E HN 0.562 nan 8.360 nan 0.000 0.449 136 A N 1.226 124.110 122.820 0.107 0.000 1.902 136 A HA -0.090 4.233 4.320 0.005 0.000 0.217 136 A C 2.390 180.102 177.584 0.214 0.000 1.181 136 A CA 2.011 54.130 52.037 0.137 0.000 0.623 136 A CB -0.537 18.516 19.000 0.089 0.000 0.818 136 A HN 0.278 nan 8.150 nan 0.000 0.443 137 A N -0.112 122.818 122.820 0.184 0.000 1.933 137 A HA -0.158 4.165 4.320 0.005 0.000 0.218 137 A C 2.211 179.887 177.584 0.155 0.000 1.175 137 A CA 1.463 53.614 52.037 0.191 0.000 0.628 137 A CB -0.456 18.678 19.000 0.222 0.000 0.814 137 A HN 0.551 nan 8.150 nan 0.000 0.444 138 R N -0.802 119.781 120.500 0.138 0.000 2.152 138 R HA -0.071 4.272 4.340 0.005 0.000 0.232 138 R C 1.772 178.130 176.300 0.097 0.000 1.117 138 R CA 1.162 57.320 56.100 0.097 0.000 0.981 138 R CB -0.115 30.236 30.300 0.086 0.000 0.870 138 R HN 0.496 nan 8.270 nan 0.000 0.451 139 Q N -0.773 119.117 119.800 0.150 0.000 2.425 139 Q HA 0.079 4.422 4.340 0.005 0.000 0.204 139 Q C 0.939 177.030 176.000 0.152 0.000 0.933 139 Q CA 0.873 56.793 55.803 0.195 0.000 0.939 139 Q CB 1.270 30.183 28.738 0.293 0.000 1.044 139 Q HN 0.576 nan 8.270 nan 0.000 0.513 140 G N 0.054 108.908 108.800 0.090 0.000 2.134 140 G HA2 -0.238 3.725 3.960 0.005 0.000 0.209 140 G HA3 -0.238 3.725 3.960 0.005 0.000 0.209 140 G C -0.373 174.373 174.900 -0.257 0.000 0.993 140 G CA -0.131 44.911 45.100 -0.097 0.000 0.669 140 G HN 0.236 nan 8.290 nan 0.000 0.519 141 Y N -0.917 119.390 120.300 0.012 0.000 2.650 141 Y HA 0.759 5.312 4.550 0.005 0.000 0.331 141 Y C 0.881 176.799 175.900 0.031 0.000 1.082 141 Y CA -1.398 56.702 58.100 0.000 0.000 1.171 141 Y CB 1.194 39.658 38.460 0.007 0.000 1.326 141 Y HN 0.039 nan 8.280 nan 0.000 0.513 142 I N 1.780 122.473 120.570 0.206 0.000 2.330 142 I HA 0.386 4.559 4.170 0.005 0.000 0.286 142 I C 0.273 176.456 176.117 0.111 0.000 1.025 142 I CA -0.316 61.070 61.300 0.143 0.000 1.197 142 I CB 0.563 38.615 38.000 0.087 0.000 1.358 142 I HN 0.693 nan 8.210 nan 0.000 0.467 143 G N 7.261 116.121 108.800 0.100 0.000 2.367 143 G HA2 0.629 4.592 3.960 0.005 0.000 0.314 143 G HA3 0.629 4.592 3.960 0.005 0.000 0.314 143 G C -0.704 174.181 174.900 -0.025 0.000 1.130 143 G CA -0.368 44.746 45.100 0.024 0.000 0.864 143 G HN 0.275 nan 8.290 nan 0.000 0.486 144 L N 0.521 121.666 121.223 -0.128 0.000 2.341 144 L HA 0.846 5.189 4.340 0.005 0.000 0.267 144 L C 0.027 176.687 176.870 -0.351 0.000 1.009 144 L CA -1.013 53.664 54.840 -0.272 0.000 0.819 144 L CB 1.709 43.535 42.059 -0.389 0.000 1.323 144 L HN 0.718 nan 8.230 nan 0.000 0.425 145 A N 2.683 125.237 122.820 -0.444 0.000 2.456 145 A HA 0.768 5.090 4.320 0.005 0.000 0.288 145 A C -1.525 175.985 177.584 -0.124 0.000 1.042 145 A CA -0.355 51.536 52.037 -0.244 0.000 0.738 145 A CB 0.894 19.846 19.000 -0.080 0.000 1.266 145 A HN 0.500 nan 8.150 nan 0.000 0.407 146 F N 0.979 121.054 119.950 0.209 0.000 2.561 146 F HA 0.752 5.282 4.527 0.004 0.000 0.321 146 F C 0.510 176.413 175.800 0.171 0.000 1.065 146 F CA -0.643 57.463 58.000 0.177 0.000 0.934 146 F CB 2.570 41.652 39.000 0.136 0.000 1.215 146 F HN 1.057 nan 8.300 nan 0.000 0.471 147 C N 1.325 120.795 119.300 0.282 0.000 3.253 147 C HA 0.584 5.046 4.460 0.005 0.000 0.342 147 C C -1.866 173.109 174.990 -0.025 0.000 1.306 147 C CA -0.931 58.100 59.018 0.022 0.000 1.207 147 C CB 1.195 28.730 27.740 -0.342 0.000 1.479 147 C HN 0.945 nan 8.230 nan 0.000 0.469 148 N N 1.186 119.833 118.700 -0.088 0.000 2.890 148 N HA 0.895 5.638 4.740 0.005 0.000 0.317 148 N C -0.595 174.860 175.510 -0.092 0.000 1.355 148 N CA 0.260 53.270 53.050 -0.067 0.000 0.803 148 N CB 1.642 40.086 38.487 -0.072 0.000 1.465 148 N HN 1.746 nan 8.380 nan 0.000 0.591 149 S N -2.412 113.254 115.700 -0.057 0.000 2.727 149 S HA 0.334 4.807 4.470 0.005 0.000 0.278 149 S C -1.675 172.862 174.600 -0.104 0.000 1.186 149 S CA -0.981 57.194 58.200 -0.042 0.000 0.836 149 S CB 0.307 63.549 63.200 0.069 0.000 1.186 149 S HN 0.722 nan 8.310 nan 0.000 0.499 150 D N 1.165 121.472 120.400 -0.154 0.000 2.414 150 D HA 0.206 4.849 4.640 0.005 0.000 0.242 150 D C -0.239 175.784 176.300 -0.462 0.000 1.129 150 D CA -0.074 53.737 54.000 -0.314 0.000 0.885 150 D CB 0.179 40.762 40.800 -0.363 0.000 1.198 150 D HN 0.441 nan 8.370 nan 0.000 0.437 151 S N 1.366 116.825 115.700 -0.402 0.000 2.593 151 S HA 0.029 4.502 4.470 0.005 0.000 0.300 151 S C 0.193 174.500 174.600 -0.488 0.000 1.267 151 S CA -0.038 57.972 58.200 -0.316 0.000 1.065 151 S CB -0.021 63.057 63.200 -0.204 0.000 0.807 151 S HN 0.538 nan 8.310 nan 0.000 0.499 152 F N 0.268 120.206 119.950 -0.020 0.000 2.665 152 F HA 0.140 4.670 4.527 0.005 0.000 0.328 152 F C 0.538 176.383 175.800 0.074 0.000 0.848 152 F CA -0.409 57.572 58.000 -0.032 0.000 1.071 152 F CB 0.484 39.434 39.000 -0.083 0.000 0.906 152 F HN 0.515 nan 8.300 nan 0.000 0.654 153 V N 1.820 121.923 119.914 0.314 0.000 2.472 153 V HA 0.588 4.710 4.120 0.005 0.000 0.290 153 V C -0.048 176.205 176.094 0.265 0.000 1.037 153 V CA -0.821 61.642 62.300 0.271 0.000 0.908 153 V CB 1.188 33.169 31.823 0.264 0.000 0.985 153 V HN 0.312 nan 8.190 nan 0.000 0.454 154 R N 4.746 125.373 120.500 0.212 0.000 2.580 154 R HA 0.690 5.032 4.340 0.005 0.000 0.267 154 R C -0.339 176.070 176.300 0.182 0.000 1.125 154 R CA -0.847 55.361 56.100 0.180 0.000 1.188 154 R CB 0.442 30.808 30.300 0.110 0.000 1.155 154 R HN 0.712 nan 8.270 nan 0.000 0.586 155 L N -0.032 121.246 121.223 0.091 0.000 2.469 155 L HA 0.225 4.568 4.340 0.005 0.000 0.253 155 L C 0.897 177.837 176.870 0.117 0.000 1.143 155 L CA -0.847 54.041 54.840 0.081 0.000 0.804 155 L CB 0.472 42.461 42.059 -0.118 0.000 1.214 155 L HN 0.594 nan 8.230 nan 0.000 0.476 156 H N 1.722 120.837 119.070 0.075 0.000 2.929 156 H HA -0.059 4.499 4.556 0.005 0.000 0.317 156 H C -0.522 174.838 175.328 0.054 0.000 1.031 156 H CA 0.349 56.450 56.048 0.089 0.000 1.466 156 H CB 0.610 30.490 29.762 0.197 0.000 1.482 156 H HN 0.589 nan 8.280 nan 0.000 0.561 157 D N 2.262 122.463 120.400 -0.332 0.000 3.068 157 D HA -0.127 4.516 4.640 0.005 0.000 0.218 157 D C 0.549 176.788 176.300 -0.101 0.000 1.145 157 D CA 1.217 55.078 54.000 -0.232 0.000 0.896 157 D CB -1.328 39.360 40.800 -0.186 0.000 1.105 157 D HN 0.790 nan 8.370 nan 0.000 0.423 158 G N -0.814 107.947 108.800 -0.064 0.000 2.502 158 G HA2 0.629 4.592 3.960 0.005 0.000 0.305 158 G HA3 0.629 4.592 3.960 0.005 0.000 0.305 158 G C 0.283 175.173 174.900 -0.017 0.000 1.190 158 G CA 0.081 45.158 45.100 -0.038 0.000 0.933 158 G HN 0.393 nan 8.290 nan 0.000 0.503 159 A N 0.459 123.277 122.820 -0.004 0.000 2.795 159 A HA 0.648 4.971 4.320 0.005 0.000 0.282 159 A C -0.115 177.485 177.584 0.027 0.000 0.964 159 A CA -0.178 51.864 52.037 0.008 0.000 1.045 159 A CB -0.230 18.767 19.000 -0.005 0.000 1.174 159 A HN 0.739 nan 8.150 nan 0.000 0.493 160 M N 0.085 119.716 119.600 0.052 0.000 2.605 160 M HA 0.350 4.832 4.480 0.005 0.000 0.281 160 M C -1.617 174.752 176.300 0.115 0.000 1.166 160 M CA -0.488 54.855 55.300 0.072 0.000 0.875 160 M CB 1.336 33.977 32.600 0.067 0.000 1.732 160 M HN 0.386 nan 8.290 nan 0.000 0.504 161 R N 2.126 122.685 120.500 0.098 0.000 2.449 161 R HA 0.227 4.570 4.340 0.005 0.000 0.296 161 R C -0.393 175.989 176.300 0.138 0.000 1.047 161 R CA 0.361 56.528 56.100 0.111 0.000 1.018 161 R CB 0.358 30.679 30.300 0.035 0.000 0.962 161 R HN 0.601 nan 8.270 nan 0.000 0.428 162 F N 1.161 121.111 119.950 -0.001 0.000 2.495 162 F HA 0.213 4.743 4.527 0.005 0.000 0.271 162 F C 0.460 176.202 175.800 -0.097 0.000 0.889 162 F CA 0.122 58.082 58.000 -0.066 0.000 1.129 162 F CB 0.333 39.220 39.000 -0.189 0.000 1.169 162 F HN 0.456 nan 8.300 nan 0.000 0.781 163 H N -0.295 118.947 119.070 0.286 0.000 2.488 163 H HA 0.481 5.040 4.556 0.005 0.000 0.347 163 H C 0.578 175.953 175.328 0.079 0.000 1.174 163 H CA -0.264 55.857 56.048 0.122 0.000 1.307 163 H CB 0.821 30.713 29.762 0.217 0.000 1.517 163 H HN 0.375 nan 8.280 nan 0.000 0.554 164 G N -0.670 108.223 108.800 0.154 0.000 2.525 164 G HA2 0.040 4.003 3.960 0.005 0.000 0.276 164 G HA3 0.040 4.003 3.960 0.005 0.000 0.276 164 G C 0.779 175.809 174.900 0.217 0.000 1.388 164 G CA -0.007 45.178 45.100 0.143 0.000 1.050 164 G HN 0.749 nan 8.290 nan 0.000 0.520 165 T N -1.528 113.164 114.554 0.230 0.000 3.194 165 T HA -0.006 4.346 4.350 0.005 0.000 0.251 165 T C 0.678 175.456 174.700 0.130 0.000 1.132 165 T CA -0.002 62.212 62.100 0.190 0.000 1.028 165 T CB -0.458 68.525 68.868 0.193 0.000 0.976 165 T HN 0.403 nan 8.240 nan 0.000 0.535 166 N N 3.399 122.162 118.700 0.106 0.000 2.969 166 N HA -0.092 4.651 4.740 0.005 0.000 0.309 166 N C -2.417 173.144 175.510 0.085 0.000 1.102 166 N CA 0.481 53.572 53.050 0.068 0.000 0.802 166 N CB -0.238 38.265 38.487 0.027 0.000 0.990 166 N HN 0.459 nan 8.380 nan 0.000 0.611 167 P HA 0.255 nan 4.420 nan 0.000 0.274 167 P C -0.007 177.436 177.300 0.239 0.000 1.237 167 P CA -0.203 62.987 63.100 0.150 0.000 0.793 167 P CB 1.191 32.979 31.700 0.145 0.000 0.977 168 I N 0.687 121.393 120.570 0.225 0.000 2.466 168 I HA 0.530 4.703 4.170 0.005 0.000 0.289 168 I C -0.367 175.867 176.117 0.194 0.000 1.026 168 I CA -0.863 60.635 61.300 0.329 0.000 1.078 168 I CB 2.044 40.227 38.000 0.304 0.000 1.249 168 I HN 0.347 nan 8.210 nan 0.000 0.429 169 A N 6.475 129.378 122.820 0.138 0.000 2.353 169 A HA 0.821 5.144 4.320 0.005 0.000 0.299 169 A C -1.202 176.414 177.584 0.053 0.000 1.089 169 A CA -0.477 51.597 52.037 0.062 0.000 0.736 169 A CB 1.475 20.478 19.000 0.005 0.000 1.195 169 A HN 0.393 nan 8.150 nan 0.000 0.447 170 V N 1.663 121.663 119.914 0.143 0.000 2.531 170 V HA 0.774 4.896 4.120 0.005 0.000 0.301 170 V C 0.509 176.803 176.094 0.334 0.000 1.034 170 V CA -0.194 62.244 62.300 0.230 0.000 0.865 170 V CB 1.927 33.968 31.823 0.362 0.000 0.995 170 V HN 1.205 nan 8.190 nan 0.000 0.424 171 G N 3.180 112.140 108.800 0.267 0.000 2.557 171 G HA2 0.654 4.617 3.960 0.005 0.000 0.310 171 G HA3 0.654 4.617 3.960 0.005 0.000 0.310 171 G C -1.197 173.897 174.900 0.325 0.000 1.328 171 G CA -0.491 44.801 45.100 0.320 0.000 0.945 171 G HN 0.566 nan 8.290 nan 0.000 0.494 172 V N 3.747 123.916 119.914 0.424 0.000 2.540 172 V HA 0.410 4.533 4.120 0.005 0.000 0.302 172 V C -2.207 174.079 176.094 0.320 0.000 1.035 172 V CA -2.006 60.486 62.300 0.320 0.000 0.873 172 V CB 2.408 34.347 31.823 0.194 0.000 0.992 172 V HN 0.552 nan 8.190 nan 0.000 0.428 173 P HA 0.225 nan 4.420 nan 0.000 0.266 173 P C -0.029 177.409 177.300 0.230 0.000 1.195 173 P CA 0.418 63.659 63.100 0.235 0.000 0.768 173 P CB 0.825 32.652 31.700 0.212 0.000 0.838 174 A N 2.776 125.687 122.820 0.152 0.000 3.763 174 A HA 0.728 5.051 4.320 0.005 0.000 0.173 174 A C 1.035 178.666 177.584 0.079 0.000 1.783 174 A CA 1.018 53.118 52.037 0.105 0.000 1.617 174 A CB -0.738 18.298 19.000 0.060 0.000 1.579 174 A HN 0.464 nan 8.150 nan 0.000 0.614 175 A N -2.826 120.017 122.820 0.039 0.000 1.748 175 A HA 0.430 4.753 4.320 0.005 0.000 0.171 175 A C 0.121 177.710 177.584 0.008 0.000 1.736 175 A CA 0.738 52.794 52.037 0.031 0.000 1.179 175 A CB 0.184 19.197 19.000 0.021 0.000 0.961 175 A HN 0.410 nan 8.150 nan 0.000 0.653 176 D N 0.974 121.370 120.400 -0.007 0.000 2.720 176 D HA 0.217 4.860 4.640 0.005 0.000 0.285 176 D C -1.018 175.255 176.300 -0.045 0.000 1.359 176 D CA 0.149 54.135 54.000 -0.022 0.000 0.818 176 D CB 0.781 41.572 40.800 -0.015 0.000 1.108 176 D HN 0.656 nan 8.370 nan 0.000 0.474 177 D N -1.300 119.063 120.400 -0.062 0.000 2.825 177 D HA 0.136 4.779 4.640 0.005 0.000 0.327 177 D C -0.150 176.035 176.300 -0.192 0.000 1.277 177 D CA -0.584 53.346 54.000 -0.117 0.000 0.950 177 D CB 0.711 41.459 40.800 -0.087 0.000 1.438 177 D HN -0.313 nan 8.370 nan 0.000 0.526 178 M N -0.005 119.371 119.600 -0.373 0.000 2.238 178 M HA 0.314 4.796 4.480 0.005 0.000 0.347 178 M C -2.227 173.900 176.300 -0.288 0.000 1.173 178 M CA -1.466 53.428 55.300 -0.676 0.000 1.147 178 M CB -0.710 30.826 32.600 -1.774 0.000 1.547 178 M HN 0.126 nan 8.290 nan 0.000 0.455 179 P HA -0.048 nan 4.420 nan 0.000 0.268 179 P C -0.795 176.790 177.300 0.475 0.000 1.208 179 P CA -0.081 63.157 63.100 0.230 0.000 0.777 179 P CB 0.381 32.234 31.700 0.257 0.000 0.875 180 W N 4.462 125.906 121.300 0.240 0.000 2.251 180 W HA 0.374 5.036 4.660 0.003 0.000 0.327 180 W C -1.117 175.540 176.519 0.230 0.000 1.361 180 W CA 0.238 57.721 57.345 0.230 0.000 1.234 180 W CB 0.182 29.740 29.460 0.164 0.000 1.212 180 W HN 0.173 nan 8.180 nan 0.000 0.557 181 L N 8.832 129.953 121.223 -0.170 0.000 2.476 181 L HA 0.485 4.828 4.340 0.005 0.000 0.269 181 L C -2.038 174.553 176.870 -0.465 0.000 0.965 181 L CA -0.962 53.793 54.840 -0.141 0.000 0.845 181 L CB 1.462 43.516 42.059 -0.008 0.000 1.259 181 L HN 0.405 nan 8.230 nan 0.000 0.403 182 L N 4.730 125.759 121.223 -0.325 0.000 2.313 182 L HA 0.761 5.103 4.340 0.005 0.000 0.283 182 L C -1.437 175.385 176.870 -0.081 0.000 1.013 182 L CA 0.293 54.976 54.840 -0.262 0.000 0.816 182 L CB 1.479 43.458 42.059 -0.133 0.000 1.236 182 L HN 0.697 nan 8.230 nan 0.000 0.419 183 D N 6.078 126.425 120.400 -0.088 0.000 2.375 183 D HA 0.490 5.133 4.640 0.005 0.000 0.241 183 D C -1.284 175.001 176.300 -0.025 0.000 1.361 183 D CA -0.147 53.831 54.000 -0.036 0.000 0.995 183 D CB 0.886 41.656 40.800 -0.051 0.000 1.312 183 D HN 0.646 nan 8.370 nan 0.000 0.576 184 M N 1.091 120.702 119.600 0.019 0.000 2.484 184 M HA 0.848 5.330 4.480 0.005 0.000 0.289 184 M C -1.084 175.249 176.300 0.056 0.000 1.206 184 M CA -1.133 54.183 55.300 0.026 0.000 0.892 184 M CB 2.076 34.690 32.600 0.023 0.000 1.712 184 M HN 0.127 nan 8.290 nan 0.000 0.462 185 A N 1.059 123.911 122.820 0.054 0.000 2.340 185 A HA 0.542 4.865 4.320 0.005 0.000 0.268 185 A C 1.087 178.711 177.584 0.068 0.000 1.100 185 A CA -0.015 52.065 52.037 0.073 0.000 0.803 185 A CB 0.311 19.361 19.000 0.082 0.000 1.043 185 A HN 1.032 nan 8.150 nan 0.000 0.488 186 T N -0.384 114.212 114.554 0.070 0.000 3.035 186 T HA 0.004 4.357 4.350 0.005 0.000 0.268 186 T C 0.951 175.689 174.700 0.063 0.000 1.109 186 T CA 0.835 62.968 62.100 0.054 0.000 1.119 186 T CB -0.775 68.109 68.868 0.027 0.000 0.900 186 T HN 0.887 nan 8.240 nan 0.000 0.503 187 S N 0.790 116.539 115.700 0.083 0.000 2.603 187 S HA 0.702 5.175 4.470 0.005 0.000 0.268 187 S C 1.775 176.408 174.600 0.055 0.000 1.317 187 S CA -0.463 57.788 58.200 0.085 0.000 1.012 187 S CB 1.145 64.413 63.200 0.113 0.000 0.926 187 S HN 0.364 nan 8.310 nan 0.000 0.539 188 A N 1.421 124.265 122.820 0.040 0.000 1.884 188 A HA 0.103 4.425 4.320 0.005 0.000 0.219 188 A C 1.012 178.600 177.584 0.007 0.000 1.197 188 A CA 1.836 53.883 52.037 0.017 0.000 0.637 188 A CB -0.662 18.340 19.000 0.003 0.000 0.827 188 A HN 0.942 nan 8.150 nan 0.000 0.450 189 V N 0.032 119.946 119.914 -0.000 0.000 3.007 189 V HA 0.471 4.594 4.120 0.005 0.000 0.311 189 V C -2.512 173.586 176.094 0.006 0.000 1.120 189 V CA -2.212 60.080 62.300 -0.013 0.000 0.980 189 V CB 2.385 34.167 31.823 -0.067 0.000 1.033 189 V HN 0.315 nan 8.190 nan 0.000 0.429 190 P HA 0.054 nan 4.420 nan 0.000 0.273 190 P C -0.071 177.230 177.300 0.002 0.000 1.250 190 P CA 0.153 63.289 63.100 0.059 0.000 0.793 190 P CB 0.817 32.583 31.700 0.109 0.000 1.011 191 Y N 1.821 122.041 120.300 -0.135 0.000 2.242 191 Y HA -0.243 4.309 4.550 0.005 0.000 0.291 191 Y C 2.518 178.308 175.900 -0.183 0.000 1.137 191 Y CA 2.281 60.220 58.100 -0.269 0.000 1.181 191 Y CB -0.558 37.512 38.460 -0.651 0.000 0.989 191 Y HN 0.461 nan 8.280 nan 0.000 0.527 192 N N -0.120 118.513 118.700 -0.111 0.000 2.348 192 N HA -0.207 4.536 4.740 0.005 0.000 0.185 192 N C 1.675 177.104 175.510 -0.135 0.000 1.019 192 N CA 0.988 53.969 53.050 -0.116 0.000 0.880 192 N CB -0.143 38.319 38.487 -0.041 0.000 0.965 192 N HN 0.084 nan 8.380 nan 0.000 0.437 193 R N 0.344 120.761 120.500 -0.139 0.000 2.096 193 R HA -0.069 4.274 4.340 0.005 0.000 0.235 193 R C 2.248 178.463 176.300 -0.142 0.000 1.127 193 R CA 1.338 57.387 56.100 -0.085 0.000 0.968 193 R CB -0.951 29.264 30.300 -0.141 0.000 0.861 193 R HN 0.487 nan 8.270 nan 0.000 0.440 194 V N -0.743 118.966 119.914 -0.342 0.000 2.548 194 V HA -0.099 4.024 4.120 0.005 0.000 0.249 194 V C 2.090 178.068 176.094 -0.194 0.000 1.055 194 V CA 1.262 63.366 62.300 -0.326 0.000 1.065 194 V CB -0.431 31.096 31.823 -0.494 0.000 0.681 194 V HN 0.131 nan 8.190 nan 0.000 0.462 195 L N -0.599 120.479 121.223 -0.241 0.000 2.056 195 L HA -0.060 4.283 4.340 0.005 0.000 0.207 195 L C 2.593 179.446 176.870 -0.027 0.000 1.078 195 L CA 1.805 56.576 54.840 -0.115 0.000 0.749 195 L CB -0.650 41.349 42.059 -0.101 0.000 0.901 195 L HN 0.440 nan 8.230 nan 0.000 0.433 196 L N -1.006 120.223 121.223 0.010 0.000 1.994 196 L HA -0.228 4.114 4.340 0.005 0.000 0.208 196 L C 2.446 179.352 176.870 0.059 0.000 1.071 196 L CA 1.900 56.765 54.840 0.041 0.000 0.745 196 L CB -0.670 41.437 42.059 0.080 0.000 0.892 196 L HN 0.068 nan 8.230 nan 0.000 0.431 197 Y N -0.098 120.152 120.300 -0.082 0.000 2.293 197 Y HA -0.158 4.394 4.550 0.004 0.000 0.291 197 Y C 2.883 178.748 175.900 -0.058 0.000 1.137 197 Y CA 1.649 59.709 58.100 -0.066 0.000 1.202 197 Y CB -0.538 37.881 38.460 -0.069 0.000 0.990 197 Y HN 0.236 nan 8.280 nan 0.000 0.537 198 R N -0.517 120.036 120.500 0.088 0.000 2.092 198 R HA -0.152 4.191 4.340 0.005 0.000 0.231 198 R C 2.601 178.906 176.300 0.009 0.000 1.119 198 R CA 1.362 57.481 56.100 0.032 0.000 0.970 198 R CB -0.364 29.939 30.300 0.006 0.000 0.864 198 R HN 0.257 nan 8.270 nan 0.000 0.440 199 S N 0.343 116.042 115.700 -0.002 0.000 2.368 199 S HA -0.058 4.415 4.470 0.005 0.000 0.225 199 S C 1.848 176.427 174.600 -0.036 0.000 1.030 199 S CA 1.014 59.202 58.200 -0.020 0.000 0.999 199 S CB -0.089 63.095 63.200 -0.027 0.000 0.844 199 S HN 0.398 nan 8.310 nan 0.000 0.459 200 L N 0.431 121.618 121.223 -0.058 0.000 2.492 200 L HA 0.262 4.605 4.340 0.005 0.000 0.223 200 L C 1.820 178.654 176.870 -0.061 0.000 1.132 200 L CA 0.475 55.264 54.840 -0.085 0.000 0.850 200 L CB -0.608 41.354 42.059 -0.161 0.000 0.966 200 L HN 0.583 nan 8.230 nan 0.000 0.454 201 G N -0.143 108.639 108.800 -0.030 0.000 2.143 201 G HA2 -0.215 3.748 3.960 0.005 0.000 0.248 201 G HA3 -0.215 3.748 3.960 0.005 0.000 0.248 201 G C 0.121 175.020 174.900 -0.002 0.000 0.991 201 G CA -0.106 44.988 45.100 -0.010 0.000 0.689 201 G HN 0.303 nan 8.290 nan 0.000 0.522 202 Q N 0.004 119.803 119.800 -0.003 0.000 2.215 202 Q HA 0.484 4.827 4.340 0.005 0.000 0.256 202 Q C 0.664 176.754 176.000 0.149 0.000 0.972 202 Q CA -0.485 55.333 55.803 0.025 0.000 0.889 202 Q CB 1.083 29.773 28.738 -0.080 0.000 1.281 202 Q HN 0.819 nan 8.270 nan 0.000 0.456 203 Q N 0.605 120.487 119.800 0.136 0.000 2.293 203 Q HA 0.469 4.812 4.340 0.005 0.000 0.251 203 Q C -0.637 175.484 176.000 0.202 0.000 0.930 203 Q CA -0.358 55.524 55.803 0.132 0.000 0.893 203 Q CB 0.649 29.424 28.738 0.063 0.000 1.215 203 Q HN 0.440 nan 8.270 nan 0.000 0.425 204 L N 2.818 124.059 121.223 0.030 0.000 2.466 204 L HA 0.358 4.701 4.340 0.005 0.000 0.257 204 L C -1.959 174.850 176.870 -0.103 0.000 1.189 204 L CA -2.124 52.587 54.840 -0.215 0.000 0.813 204 L CB 0.314 42.182 42.059 -0.317 0.000 1.118 204 L HN 0.594 nan 8.230 nan 0.000 0.471 205 P HA 0.016 nan 4.420 nan 0.000 0.270 205 P C -1.099 176.167 177.300 -0.056 0.000 1.223 205 P CA -0.409 62.657 63.100 -0.057 0.000 0.785 205 P CB 0.437 32.099 31.700 -0.063 0.000 0.923 206 Q N 1.265 121.048 119.800 -0.029 0.000 2.337 206 Q HA 0.353 4.696 4.340 0.005 0.000 0.270 206 Q C 1.177 177.160 176.000 -0.030 0.000 1.002 206 Q CA 1.568 57.355 55.803 -0.026 0.000 0.888 206 Q CB -0.653 28.077 28.738 -0.014 0.000 1.222 206 Q HN 0.729 nan 8.270 nan 0.000 0.400 207 G N 2.160 110.942 108.800 -0.030 0.000 2.155 207 G HA2 -0.275 3.688 3.960 0.005 0.000 0.257 207 G HA3 -0.275 3.688 3.960 0.005 0.000 0.257 207 G C 0.464 175.349 174.900 -0.025 0.000 0.983 207 G CA 0.681 45.766 45.100 -0.025 0.000 0.676 207 G HN 1.154 nan 8.290 nan 0.000 0.528 208 V N -3.869 116.019 119.914 -0.044 0.000 3.354 208 V HA 0.765 4.888 4.120 0.005 0.000 0.258 208 V C 1.049 177.124 176.094 -0.031 0.000 1.159 208 V CA 1.413 63.684 62.300 -0.048 0.000 1.125 208 V CB 0.146 31.908 31.823 -0.102 0.000 0.774 208 V HN 1.941 nan 8.190 nan 0.000 0.464 209 A N -0.560 122.242 122.820 -0.030 0.000 2.593 209 A HA 0.885 5.207 4.320 0.005 0.000 0.290 209 A C -0.578 177.010 177.584 0.006 0.000 1.126 209 A CA -0.173 51.863 52.037 -0.002 0.000 0.695 209 A CB 1.725 20.710 19.000 -0.025 0.000 1.290 209 A HN 0.333 nan 8.150 nan 0.000 0.414 210 S N -0.025 115.692 115.700 0.028 0.000 2.627 210 S HA 0.626 5.099 4.470 0.005 0.000 0.283 210 S C -0.861 173.759 174.600 0.034 0.000 1.127 210 S CA -0.534 57.680 58.200 0.023 0.000 0.863 210 S CB 1.575 64.789 63.200 0.023 0.000 1.121 210 S HN 0.925 nan 8.310 nan 0.000 0.479 211 D N 0.482 120.896 120.400 0.023 0.000 2.403 211 D HA 0.349 4.991 4.640 0.005 0.000 0.278 211 D C 1.510 177.830 176.300 0.034 0.000 1.230 211 D CA -0.186 53.831 54.000 0.028 0.000 1.062 211 D CB -0.627 40.184 40.800 0.017 0.000 1.119 211 D HN 0.557 nan 8.370 nan 0.000 0.557 212 G N -1.535 107.283 108.800 0.030 0.000 2.534 212 G HA2 -0.141 3.821 3.960 0.005 0.000 0.217 212 G HA3 -0.141 3.821 3.960 0.005 0.000 0.217 212 G C 0.723 175.634 174.900 0.018 0.000 1.128 212 G CA 0.301 45.418 45.100 0.029 0.000 0.784 212 G HN 0.455 nan 8.290 nan 0.000 0.542 213 D N 0.189 120.596 120.400 0.011 0.000 2.340 213 D HA 0.152 4.795 4.640 0.005 0.000 0.220 213 D C 1.997 178.295 176.300 -0.003 0.000 1.039 213 D CA 0.808 54.809 54.000 0.002 0.000 0.866 213 D CB 0.297 41.096 40.800 -0.002 0.000 0.913 213 D HN 0.370 nan 8.370 nan 0.000 0.523 214 G N 1.158 109.960 108.800 0.003 0.000 2.176 214 G HA2 -0.273 3.690 3.960 0.005 0.000 0.253 214 G HA3 -0.273 3.690 3.960 0.005 0.000 0.253 214 G C 0.422 175.311 174.900 -0.018 0.000 0.979 214 G CA 0.366 45.462 45.100 -0.006 0.000 0.641 214 G HN 0.411 nan 8.290 nan 0.000 0.530 215 V N 1.481 121.386 119.914 -0.014 0.000 2.432 215 V HA 0.570 4.693 4.120 0.005 0.000 0.275 215 V C 0.263 176.350 176.094 -0.012 0.000 1.043 215 V CA -0.770 61.518 62.300 -0.019 0.000 0.925 215 V CB 0.887 32.700 31.823 -0.018 0.000 0.985 215 V HN 0.223 nan 8.190 nan 0.000 0.466 216 D N 3.871 124.260 120.400 -0.018 0.000 2.406 216 D HA 0.273 4.916 4.640 0.005 0.000 0.234 216 D C 0.126 176.419 176.300 -0.012 0.000 1.196 216 D CA 0.860 54.852 54.000 -0.015 0.000 0.881 216 D CB 0.864 41.651 40.800 -0.021 0.000 1.205 216 D HN 0.833 nan 8.370 nan 0.000 0.453 217 T N -0.069 114.478 114.554 -0.012 0.000 3.012 217 T HA 0.331 4.684 4.350 0.005 0.000 0.330 217 T C 0.134 174.821 174.700 -0.020 0.000 1.321 217 T CA -0.673 61.420 62.100 -0.011 0.000 1.067 217 T CB 0.861 69.727 68.868 -0.003 0.000 1.235 217 T HN 0.300 nan 8.240 nan 0.000 0.479 218 R N 1.382 121.873 120.500 -0.016 0.000 2.334 218 R HA 0.184 4.527 4.340 0.005 0.000 0.216 218 R C -0.395 175.900 176.300 -0.009 0.000 0.905 218 R CA -0.267 55.820 56.100 -0.021 0.000 1.064 218 R CB 0.263 30.558 30.300 -0.008 0.000 1.046 218 R HN 0.437 nan 8.270 nan 0.000 0.508 219 D N 1.947 122.345 120.400 -0.003 0.000 2.339 219 D HA 0.074 4.717 4.640 0.005 0.000 0.241 219 D C -1.390 174.910 176.300 -0.001 0.000 1.183 219 D CA -2.510 51.495 54.000 0.007 0.000 0.859 219 D CB 1.397 42.202 40.800 0.009 0.000 1.067 219 D HN -0.085 nan 8.370 nan 0.000 0.484 220 P HA -0.128 nan 4.420 nan 0.000 0.223 220 P C 0.291 177.589 177.300 -0.003 0.000 1.144 220 P CA 0.926 64.018 63.100 -0.014 0.000 0.783 220 P CB 0.343 32.054 31.700 0.020 0.000 0.771 221 N N -0.214 118.493 118.700 0.011 0.000 2.415 221 N HA 0.066 4.809 4.740 0.005 0.000 0.176 221 N C 1.760 177.285 175.510 0.024 0.000 1.042 221 N CA 0.577 53.638 53.050 0.019 0.000 0.902 221 N CB -0.136 38.362 38.487 0.019 0.000 0.986 221 N HN 0.078 nan 8.380 nan 0.000 0.447 222 A N 0.763 123.594 122.820 0.020 0.000 2.195 222 A HA 0.120 4.443 4.320 0.005 0.000 0.210 222 A C 0.815 178.418 177.584 0.032 0.000 1.165 222 A CA -0.171 51.880 52.037 0.023 0.000 0.806 222 A CB -0.346 18.664 19.000 0.016 0.000 0.847 222 A HN 0.125 nan 8.150 nan 0.000 0.482 223 V N -1.535 118.397 119.914 0.031 0.000 2.599 223 V HA 0.237 4.360 4.120 0.005 0.000 0.300 223 V C 0.181 176.335 176.094 0.099 0.000 1.034 223 V CA 0.381 62.711 62.300 0.049 0.000 1.115 223 V CB 0.636 32.471 31.823 0.021 0.000 0.934 223 V HN 0.433 nan 8.190 nan 0.000 0.485 224 E N 4.997 125.265 120.200 0.113 0.000 2.676 224 E HA 0.346 4.698 4.350 0.005 0.000 0.225 224 E C -0.061 176.643 176.600 0.173 0.000 0.944 224 E CA 0.127 56.609 56.400 0.138 0.000 1.156 224 E CB 0.958 30.712 29.700 0.090 0.000 1.117 224 E HN 0.979 nan 8.360 nan 0.000 0.523 225 M N -0.980 118.733 119.600 0.189 0.000 2.569 225 M HA 0.329 4.812 4.480 0.005 0.000 0.287 225 M C -2.031 174.383 176.300 0.189 0.000 1.130 225 M CA -0.708 54.720 55.300 0.213 0.000 0.885 225 M CB 1.342 34.035 32.600 0.154 0.000 1.759 225 M HN -0.204 nan 8.290 nan 0.000 0.515 226 L N 2.329 123.685 121.223 0.222 0.000 2.399 226 L HA 0.877 5.220 4.340 0.005 0.000 0.266 226 L C 0.445 177.393 176.870 0.129 0.000 1.114 226 L CA -0.665 54.270 54.840 0.159 0.000 0.804 226 L CB 1.590 43.759 42.059 0.185 0.000 1.146 226 L HN 0.928 nan 8.230 nan 0.000 0.451 227 A N 3.417 126.288 122.820 0.084 0.000 2.303 227 A HA 0.708 5.031 4.320 0.005 0.000 0.317 227 A C -2.453 175.183 177.584 0.086 0.000 1.149 227 A CA -1.620 50.464 52.037 0.078 0.000 0.822 227 A CB 0.426 19.451 19.000 0.041 0.000 1.131 227 A HN 0.394 nan 8.150 nan 0.000 0.493 228 P HA 0.152 nan 4.420 nan 0.000 0.272 228 P C -0.167 177.167 177.300 0.056 0.000 1.230 228 P CA -0.240 62.918 63.100 0.097 0.000 0.788 228 P CB 0.598 32.372 31.700 0.123 0.000 0.949 229 V N 2.075 122.014 119.914 0.041 0.000 2.572 229 V HA 0.432 4.555 4.120 0.005 0.000 0.291 229 V C 1.212 177.304 176.094 -0.004 0.000 1.039 229 V CA 1.936 64.248 62.300 0.020 0.000 1.055 229 V CB -0.191 31.646 31.823 0.023 0.000 0.969 229 V HN 0.936 nan 8.190 nan 0.000 0.482 230 G N 3.610 112.406 108.800 -0.006 0.000 2.421 230 G HA2 0.133 4.096 3.960 0.005 0.000 0.188 230 G HA3 0.133 4.096 3.960 0.005 0.000 0.188 230 G C 1.284 176.170 174.900 -0.023 0.000 1.001 230 G CA 0.604 45.693 45.100 -0.020 0.000 0.693 230 G HN 2.173 nan 8.290 nan 0.000 0.479 231 G N 0.709 109.489 108.800 -0.032 0.000 2.574 231 G HA2 -0.408 3.554 3.960 0.005 0.000 0.301 231 G HA3 -0.408 3.554 3.960 0.005 0.000 0.301 231 G C 0.934 175.765 174.900 -0.115 0.000 1.166 231 G CA 1.464 46.533 45.100 -0.051 0.000 0.971 231 G HN 1.315 nan 8.290 nan 0.000 0.542 232 E N 0.289 120.315 120.200 -0.290 0.000 2.204 232 E HA 0.011 4.364 4.350 0.005 0.000 0.195 232 E C 1.442 177.571 176.600 -0.785 0.000 0.990 232 E CA 1.167 57.281 56.400 -0.476 0.000 0.821 232 E CB -0.140 29.082 29.700 -0.798 0.000 0.750 232 E HN 0.488 nan 8.360 nan 0.000 0.477 233 F N -0.735 118.953 119.950 -0.436 0.000 2.925 233 F HA 0.345 4.874 4.527 0.004 0.000 0.302 233 F C 1.574 176.688 175.800 -1.142 0.000 1.189 233 F CA -0.237 57.047 58.000 -1.194 0.000 1.346 233 F CB 0.759 39.339 39.000 -0.700 0.000 0.954 233 F HN -0.022 nan 8.300 nan 0.000 0.506 234 G N 0.518 108.958 108.800 -0.599 0.000 2.509 234 G HA2 -0.269 3.694 3.960 0.005 0.000 0.218 234 G HA3 -0.269 3.694 3.960 0.005 0.000 0.218 234 G C 1.466 176.255 174.900 -0.186 0.000 1.124 234 G CA 0.560 45.545 45.100 -0.191 0.000 0.776 234 G HN 0.512 nan 8.290 nan 0.000 0.547 235 F N 0.834 120.618 119.950 -0.275 0.000 2.333 235 F HA 0.175 4.705 4.527 0.004 0.000 0.300 235 F C 2.173 177.949 175.800 -0.040 0.000 1.083 235 F CA 0.605 58.523 58.000 -0.136 0.000 1.395 235 F CB -0.376 38.463 39.000 -0.268 0.000 1.056 235 F HN 0.034 nan 8.300 nan 0.000 0.529 236 K N 0.826 121.227 120.400 0.002 0.000 2.103 236 K HA 0.053 4.376 4.320 0.005 0.000 0.204 236 K C 2.496 179.117 176.600 0.035 0.000 1.052 236 K CA 0.964 57.300 56.287 0.082 0.000 0.945 236 K CB -0.720 31.777 32.500 -0.005 0.000 0.722 236 K HN 0.456 nan 8.250 nan 0.000 0.443 237 G N 1.028 109.826 108.800 -0.003 0.000 2.421 237 G HA2 -0.188 3.774 3.960 0.005 0.000 0.217 237 G HA3 -0.188 3.774 3.960 0.005 0.000 0.217 237 G C 1.571 176.489 174.900 0.030 0.000 1.143 237 G CA 0.794 45.903 45.100 0.016 0.000 0.784 237 G HN 0.316 nan 8.290 nan 0.000 0.541 238 A N 0.964 123.826 122.820 0.071 0.000 1.968 238 A HA 0.418 4.741 4.320 0.005 0.000 0.217 238 A C 2.700 180.286 177.584 0.003 0.000 1.169 238 A CA 1.844 53.934 52.037 0.089 0.000 0.638 238 A CB -0.472 18.643 19.000 0.192 0.000 0.812 238 A HN 0.621 nan 8.150 nan 0.000 0.446 239 A N -0.300 122.544 122.820 0.041 0.000 1.968 239 A HA 0.092 4.415 4.320 0.005 0.000 0.217 239 A C 2.073 179.632 177.584 -0.042 0.000 1.169 239 A CA 1.186 53.234 52.037 0.019 0.000 0.638 239 A CB -0.455 18.586 19.000 0.067 0.000 0.812 239 A HN 0.450 nan 8.150 nan 0.000 0.446 240 L N -0.877 120.322 121.223 -0.041 0.000 2.156 240 L HA -0.108 4.235 4.340 0.005 0.000 0.208 240 L C 2.909 179.696 176.870 -0.138 0.000 1.095 240 L CA 0.888 55.687 54.840 -0.068 0.000 0.770 240 L CB -0.387 41.657 42.059 -0.026 0.000 0.914 240 L HN 0.407 nan 8.230 nan 0.000 0.439 241 A N 0.025 122.739 122.820 -0.177 0.000 2.119 241 A HA -0.012 4.311 4.320 0.005 0.000 0.217 241 A C 2.299 179.641 177.584 -0.404 0.000 1.153 241 A CA 1.311 53.181 52.037 -0.278 0.000 0.692 241 A CB -0.778 18.023 19.000 -0.331 0.000 0.799 241 A HN 0.432 nan 8.150 nan 0.000 0.458 242 G N -0.236 108.367 108.800 -0.329 0.000 2.411 242 G HA2 -0.010 3.953 3.960 0.005 0.000 0.213 242 G HA3 -0.010 3.953 3.960 0.005 0.000 0.213 242 G C 1.615 176.443 174.900 -0.120 0.000 1.166 242 G CA 1.277 46.267 45.100 -0.183 0.000 0.802 242 G HN 0.880 nan 8.290 nan 0.000 0.533 243 V N 1.100 120.933 119.914 -0.137 0.000 2.407 243 V HA -0.186 3.937 4.120 0.005 0.000 0.248 243 V C 2.885 178.872 176.094 -0.178 0.000 1.055 243 V CA 2.415 64.643 62.300 -0.120 0.000 1.049 243 V CB -0.897 30.855 31.823 -0.118 0.000 0.662 243 V HN 0.380 nan 8.190 nan 0.000 0.455 244 V N -1.109 118.602 119.914 -0.339 0.000 2.427 244 V HA -0.132 3.991 4.120 0.005 0.000 0.248 244 V C 2.627 178.658 176.094 -0.105 0.000 1.051 244 V CA 2.291 64.360 62.300 -0.384 0.000 1.048 244 V CB -1.172 30.471 31.823 -0.300 0.000 0.666 244 V HN 0.624 nan 8.190 nan 0.000 0.456 245 E N 1.039 121.184 120.200 -0.092 0.000 2.110 245 E HA -0.125 4.228 4.350 0.005 0.000 0.193 245 E C 1.899 178.467 176.600 -0.053 0.000 0.988 245 E CA 1.946 58.321 56.400 -0.042 0.000 0.804 245 E CB -0.470 29.240 29.700 0.016 0.000 0.745 245 E HN 0.725 nan 8.360 nan 0.000 0.458 246 I N -0.632 119.885 120.570 -0.087 0.000 2.286 246 I HA -0.184 3.988 4.170 0.005 0.000 0.245 246 I C 1.640 177.612 176.117 -0.241 0.000 1.104 246 I CA 0.823 62.020 61.300 -0.171 0.000 1.397 246 I CB -0.202 37.657 38.000 -0.236 0.000 1.072 246 I HN 0.102 nan 8.210 nan 0.000 0.417 247 F N 0.345 120.164 119.950 -0.218 0.000 2.325 247 F HA -0.110 4.419 4.527 0.005 0.000 0.299 247 F C 2.528 178.290 175.800 -0.063 0.000 1.090 247 F CA 1.000 58.829 58.000 -0.284 0.000 1.392 247 F CB -0.066 38.686 39.000 -0.412 0.000 1.053 247 F HN -0.054 nan 8.300 nan 0.000 0.521 248 S N -1.110 114.683 115.700 0.155 0.000 2.486 248 S HA 0.235 4.708 4.470 0.005 0.000 0.220 248 S C 1.764 176.385 174.600 0.035 0.000 1.011 248 S CA 0.622 58.901 58.200 0.132 0.000 0.921 248 S CB 0.254 63.514 63.200 0.100 0.000 0.785 248 S HN 0.318 nan 8.310 nan 0.000 0.517 249 A N 0.787 123.597 122.820 -0.016 0.000 1.971 249 A HA 0.326 4.649 4.320 0.005 0.000 0.200 249 A C 2.029 179.581 177.584 -0.054 0.000 1.658 249 A CA 0.573 52.578 52.037 -0.053 0.000 0.962 249 A CB -0.791 18.147 19.000 -0.104 0.000 1.053 249 A HN 0.387 nan 8.150 nan 0.000 0.533 250 V N -1.304 118.569 119.914 -0.069 0.000 2.548 250 V HA -0.054 4.068 4.120 0.005 0.000 0.249 250 V C 1.962 178.011 176.094 -0.074 0.000 1.055 250 V CA 2.200 64.459 62.300 -0.069 0.000 1.065 250 V CB -0.512 31.265 31.823 -0.077 0.000 0.681 250 V HN 0.304 nan 8.190 nan 0.000 0.462 251 L N 1.731 122.899 121.223 -0.092 0.000 2.558 251 L HA 0.187 4.529 4.340 0.005 0.000 0.225 251 L C 2.128 179.002 176.870 0.006 0.000 1.128 251 L CA 1.885 56.679 54.840 -0.077 0.000 0.868 251 L CB -0.336 41.623 42.059 -0.167 0.000 1.006 251 L HN 0.724 nan 8.230 nan 0.000 0.454 252 T N -6.112 108.451 114.554 0.016 0.000 2.969 252 T HA 0.401 4.754 4.350 0.005 0.000 0.250 252 T C 1.464 176.164 174.700 0.001 0.000 1.021 252 T CA 0.377 62.496 62.100 0.032 0.000 1.003 252 T CB 0.513 69.412 68.868 0.052 0.000 1.040 252 T HN 0.287 nan 8.240 nan 0.000 0.492 253 G N 1.547 110.339 108.800 -0.013 0.000 2.194 253 G HA2 -0.197 3.766 3.960 0.005 0.000 0.236 253 G HA3 -0.197 3.766 3.960 0.005 0.000 0.236 253 G C 0.105 174.992 174.900 -0.022 0.000 0.987 253 G CA 0.116 45.206 45.100 -0.017 0.000 0.635 253 G HN 0.412 nan 8.290 nan 0.000 0.520 254 M N 0.722 120.305 119.600 -0.027 0.000 2.163 254 M HA 0.450 4.933 4.480 0.005 0.000 0.305 254 M C 1.237 177.499 176.300 -0.063 0.000 1.166 254 M CA -0.594 54.683 55.300 -0.038 0.000 1.132 254 M CB -0.147 32.430 32.600 -0.038 0.000 1.413 254 M HN 0.248 nan 8.290 nan 0.000 0.478 255 R N 0.324 120.778 120.500 -0.077 0.000 2.643 255 R HA 0.382 4.725 4.340 0.005 0.000 0.270 255 R C -0.404 175.773 176.300 -0.206 0.000 1.061 255 R CA -0.392 55.636 56.100 -0.119 0.000 1.107 255 R CB -0.097 30.140 30.300 -0.105 0.000 0.999 255 R HN 0.462 nan 8.270 nan 0.000 0.460 256 L N 0.912 121.937 121.223 -0.331 0.000 2.466 256 L HA 0.033 4.375 4.340 0.005 0.000 0.257 256 L C 1.741 178.200 176.870 -0.685 0.000 1.189 256 L CA -0.026 54.477 54.840 -0.563 0.000 0.813 256 L CB 0.756 42.278 42.059 -0.895 0.000 1.118 256 L HN 0.709 nan 8.230 nan 0.000 0.471 257 S N 0.943 116.242 115.700 -0.667 0.000 2.380 257 S HA -0.267 4.206 4.470 0.005 0.000 0.229 257 S C 1.465 175.774 174.600 -0.485 0.000 1.050 257 S CA 2.360 60.268 58.200 -0.487 0.000 1.100 257 S CB -0.553 62.440 63.200 -0.345 0.000 0.984 257 S HN 0.663 nan 8.310 nan 0.000 0.434 258 F N 1.013 120.768 119.950 -0.326 0.000 2.641 258 F HA 0.135 4.664 4.527 0.004 0.000 0.298 258 F C 1.402 177.074 175.800 -0.213 0.000 1.146 258 F CA 0.416 58.230 58.000 -0.311 0.000 1.464 258 F CB -0.271 38.482 39.000 -0.412 0.000 1.101 258 F HN 0.042 nan 8.300 nan 0.000 0.585 259 D N 0.778 121.086 120.400 -0.153 0.000 2.389 259 D HA 0.203 4.845 4.640 0.005 0.000 0.206 259 D C 0.871 177.112 176.300 -0.098 0.000 1.055 259 D CA 0.186 54.161 54.000 -0.041 0.000 0.856 259 D CB 0.374 41.143 40.800 -0.052 0.000 0.957 259 D HN 0.263 nan 8.370 nan 0.000 0.509 260 L N 1.069 122.196 121.223 -0.159 0.000 2.436 260 L HA 0.300 4.643 4.340 0.005 0.000 0.265 260 L C 0.781 177.580 176.870 -0.118 0.000 1.168 260 L CA -0.572 54.189 54.840 -0.132 0.000 0.815 260 L CB 0.911 42.880 42.059 -0.150 0.000 1.109 260 L HN -0.104 nan 8.230 nan 0.000 0.462 261 A N 4.041 126.805 122.820 -0.093 0.000 2.332 261 A HA 0.518 4.841 4.320 0.005 0.000 0.258 261 A C -2.307 175.211 177.584 -0.111 0.000 1.087 261 A CA -1.302 50.679 52.037 -0.093 0.000 0.802 261 A CB -0.246 18.710 19.000 -0.074 0.000 1.042 261 A HN 0.454 nan 8.150 nan 0.000 0.489 262 P HA -0.010 nan 4.420 nan 0.000 0.268 262 P C 0.857 178.107 177.300 -0.084 0.000 1.208 262 P CA -0.150 62.874 63.100 -0.126 0.000 0.777 262 P CB 0.302 31.932 31.700 -0.117 0.000 0.875 263 M N 1.101 120.678 119.600 -0.037 0.000 2.388 263 M HA 0.086 4.568 4.480 0.005 0.000 0.265 263 M C 1.059 177.369 176.300 0.017 0.000 1.088 263 M CA 1.084 56.391 55.300 0.011 0.000 1.134 263 M CB -0.974 31.656 32.600 0.050 0.000 1.384 263 M HN 0.433 nan 8.290 nan 0.000 0.447 264 G N -0.989 107.807 108.800 -0.008 0.000 2.510 264 G HA2 0.486 4.449 3.960 0.005 0.000 0.280 264 G HA3 0.486 4.449 3.960 0.005 0.000 0.280 264 G C 0.271 174.992 174.900 -0.298 0.000 1.386 264 G CA -0.187 44.916 45.100 0.005 0.000 1.047 264 G HN 0.416 nan 8.290 nan 0.000 0.527 265 G N -1.017 107.602 108.800 -0.302 0.000 2.489 265 G HA2 0.396 4.359 3.960 0.005 0.000 0.271 265 G HA3 0.396 4.359 3.960 0.005 0.000 0.271 265 G C -1.159 173.618 174.900 -0.205 0.000 1.427 265 G CA -0.202 44.587 45.100 -0.519 0.000 1.057 265 G HN 0.403 nan 8.290 nan 0.000 0.532 266 P HA 0.090 nan 4.420 nan 0.000 0.227 266 P C 0.196 177.478 177.300 -0.030 0.000 1.161 266 P CA 0.273 63.380 63.100 0.012 0.000 0.788 266 P CB 0.313 32.041 31.700 0.047 0.000 0.822 267 D N -0.304 119.997 120.400 -0.165 0.000 2.358 267 D HA 0.039 4.682 4.640 0.005 0.000 0.258 267 D C -0.428 175.700 176.300 -0.287 0.000 1.223 267 D CA 0.039 53.964 54.000 -0.124 0.000 0.886 267 D CB 0.087 40.827 40.800 -0.102 0.000 1.120 267 D HN 0.032 nan 8.370 nan 0.000 0.482 268 F N 1.437 121.394 119.950 0.012 0.000 2.775 268 F HA 0.051 4.581 4.527 0.005 0.000 0.313 268 F C 1.742 177.548 175.800 0.010 0.000 1.121 268 F CA -0.274 57.730 58.000 0.007 0.000 1.206 268 F CB 0.607 39.597 39.000 -0.016 0.000 1.052 268 F HN 0.308 nan 8.300 nan 0.000 0.524 269 S N -2.601 113.176 115.700 0.128 0.000 2.731 269 S HA 0.113 4.586 4.470 0.005 0.000 0.244 269 S C 0.811 175.423 174.600 0.020 0.000 1.084 269 S CA -0.010 58.235 58.200 0.076 0.000 0.877 269 S CB -0.205 63.032 63.200 0.062 0.000 0.798 269 S HN -0.012 nan 8.310 nan 0.000 0.496 270 T N 5.171 119.722 114.554 -0.004 0.000 2.779 270 T HA 0.419 4.772 4.350 0.005 0.000 0.296 270 T C -2.690 171.984 174.700 -0.044 0.000 0.938 270 T CA -0.743 61.335 62.100 -0.037 0.000 1.119 270 T CB 0.794 69.640 68.868 -0.036 0.000 0.891 270 T HN 0.179 nan 8.240 nan 0.000 0.526 271 P HA 0.199 nan 4.420 nan 0.000 0.268 271 P C 0.634 177.922 177.300 -0.019 0.000 1.205 271 P CA -0.322 62.734 63.100 -0.074 0.000 0.771 271 P CB 0.707 32.235 31.700 -0.286 0.000 0.858 272 R N 2.327 122.841 120.500 0.023 0.000 2.161 272 R HA 0.128 4.471 4.340 0.005 0.000 0.213 272 R C 1.077 177.390 176.300 0.021 0.000 1.055 272 R CA 0.650 56.757 56.100 0.012 0.000 0.996 272 R CB -0.399 29.908 30.300 0.013 0.000 0.901 272 R HN 0.793 nan 8.270 nan 0.000 0.456 273 G N 2.157 111.000 108.800 0.071 0.000 2.333 273 G HA2 -0.270 3.692 3.960 0.005 0.000 0.296 273 G HA3 -0.270 3.692 3.960 0.005 0.000 0.296 273 G C -0.229 174.674 174.900 0.006 0.000 1.059 273 G CA -0.143 44.998 45.100 0.068 0.000 1.050 273 G HN 0.214 nan 8.290 nan 0.000 0.508 274 L N 0.444 121.663 121.223 -0.007 0.000 2.397 274 L HA 0.645 4.988 4.340 0.005 0.000 0.271 274 L C 1.181 178.013 176.870 -0.063 0.000 1.148 274 L CA 0.363 55.171 54.840 -0.054 0.000 0.825 274 L CB 0.865 42.879 42.059 -0.075 0.000 1.117 274 L HN 0.343 nan 8.230 nan 0.000 0.456 275 G N 2.253 111.011 108.800 -0.069 0.000 2.454 275 G HA2 0.798 4.760 3.960 0.005 0.000 0.329 275 G HA3 0.798 4.760 3.960 0.005 0.000 0.329 275 G C -1.379 173.497 174.900 -0.038 0.000 1.177 275 G CA 0.052 45.129 45.100 -0.040 0.000 0.951 275 G HN 0.909 nan 8.290 nan 0.000 0.485 276 A N -0.367 122.469 122.820 0.027 0.000 2.568 276 A HA 0.846 5.169 4.320 0.005 0.000 0.291 276 A C -2.075 175.654 177.584 0.241 0.000 1.159 276 A CA -0.647 51.446 52.037 0.093 0.000 0.679 276 A CB 1.543 20.556 19.000 0.022 0.000 1.285 276 A HN 1.433 nan 8.150 nan 0.000 0.428 277 F N -0.083 119.925 119.950 0.097 0.000 2.596 277 F HA 0.652 5.182 4.527 0.005 0.000 0.311 277 F C -1.392 174.381 175.800 -0.045 0.000 1.116 277 F CA -0.477 57.572 58.000 0.083 0.000 0.957 277 F CB 1.994 41.146 39.000 0.253 0.000 1.250 277 F HN 0.498 nan 8.300 nan 0.000 0.444 278 V N 6.344 125.823 119.914 -0.726 0.000 2.823 278 V HA 0.651 4.774 4.120 0.005 0.000 0.312 278 V C -1.114 174.520 176.094 -0.766 0.000 1.072 278 V CA -0.829 61.130 62.300 -0.569 0.000 0.937 278 V CB 2.110 33.714 31.823 -0.365 0.000 1.013 278 V HN 0.786 nan 8.190 nan 0.000 0.430 279 L N 2.961 123.926 121.223 -0.429 0.000 2.482 279 L HA 0.912 5.255 4.340 0.005 0.000 0.263 279 L C -0.704 176.082 176.870 -0.141 0.000 0.957 279 L CA -0.383 54.295 54.840 -0.270 0.000 0.836 279 L CB 2.138 44.125 42.059 -0.120 0.000 1.324 279 L HN 0.782 nan 8.230 nan 0.000 0.406 280 A N 4.769 127.541 122.820 -0.081 0.000 2.393 280 A HA 0.803 5.126 4.320 0.005 0.000 0.306 280 A C -1.775 175.872 177.584 0.105 0.000 1.050 280 A CA -0.501 51.527 52.037 -0.016 0.000 0.724 280 A CB 1.665 20.576 19.000 -0.147 0.000 1.248 280 A HN 0.471 nan 8.150 nan 0.000 0.424 281 L N 1.616 122.953 121.223 0.189 0.000 2.346 281 L HA 0.535 4.878 4.340 0.005 0.000 0.276 281 L C -0.192 176.857 176.870 0.299 0.000 1.006 281 L CA -0.682 54.304 54.840 0.243 0.000 0.817 281 L CB 1.859 44.002 42.059 0.141 0.000 1.272 281 L HN 0.861 nan 8.230 nan 0.000 0.421 282 K N 4.942 125.517 120.400 0.291 0.000 2.299 282 K HA 0.383 4.706 4.320 0.005 0.000 0.268 282 K C -1.967 174.668 176.600 0.058 0.000 1.075 282 K CA -1.777 54.566 56.287 0.094 0.000 0.936 282 K CB 1.287 33.849 32.500 0.104 0.000 1.228 282 K HN 0.105 nan 8.250 nan 0.000 0.454 283 P HA -0.183 nan 4.420 nan 0.000 0.217 283 P C 0.008 177.234 177.300 -0.124 0.000 1.151 283 P CA 1.211 64.117 63.100 -0.324 0.000 0.849 283 P CB 0.313 31.412 31.700 -1.003 0.000 0.787 284 E N -0.978 119.130 120.200 -0.152 0.000 2.409 284 E HA -0.035 4.318 4.350 0.005 0.000 0.198 284 E C 1.884 178.443 176.600 -0.069 0.000 1.024 284 E CA 0.924 57.265 56.400 -0.099 0.000 0.861 284 E CB -0.769 28.857 29.700 -0.123 0.000 0.788 284 E HN 0.209 nan 8.360 nan 0.000 0.521 285 A N -0.840 121.931 122.820 -0.082 0.000 2.178 285 A HA 0.076 4.399 4.320 0.005 0.000 0.211 285 A C 1.243 178.608 177.584 -0.364 0.000 1.157 285 A CA 0.449 52.345 52.037 -0.235 0.000 0.780 285 A CB -0.123 18.677 19.000 -0.333 0.000 0.828 285 A HN 0.198 nan 8.150 nan 0.000 0.476 286 F N -0.968 118.954 119.950 -0.046 0.000 2.514 286 F HA 0.368 4.898 4.527 0.005 0.000 0.281 286 F C 0.321 176.112 175.800 -0.014 0.000 1.060 286 F CA -0.217 57.770 58.000 -0.021 0.000 1.397 286 F CB 0.249 39.240 39.000 -0.015 0.000 1.129 286 F HN 0.158 nan 8.300 nan 0.000 0.620 287 L N -2.602 118.725 121.223 0.174 0.000 2.654 287 L HA 0.530 4.872 4.340 0.005 0.000 0.257 287 L C -0.631 176.275 176.870 0.058 0.000 1.093 287 L CA -1.924 52.980 54.840 0.105 0.000 0.903 287 L CB 0.172 42.310 42.059 0.131 0.000 1.520 287 L HN -0.179 nan 8.230 nan 0.000 0.402 288 E N 0.343 120.576 120.200 0.055 0.000 2.417 288 E HA 0.124 4.477 4.350 0.005 0.000 0.261 288 E C 0.988 177.627 176.600 0.065 0.000 1.000 288 E CA 0.167 56.591 56.400 0.041 0.000 0.919 288 E CB 0.895 30.618 29.700 0.039 0.000 0.955 288 E HN 0.609 nan 8.360 nan 0.000 0.455 289 R N 3.692 124.213 120.500 0.034 0.000 2.159 289 R HA -0.147 4.195 4.340 0.005 0.000 0.237 289 R C 0.539 176.912 176.300 0.120 0.000 1.131 289 R CA 2.269 58.404 56.100 0.058 0.000 0.982 289 R CB -0.257 30.038 30.300 -0.008 0.000 0.868 289 R HN 0.726 nan 8.270 nan 0.000 0.453 290 D N -0.862 119.583 120.400 0.075 0.000 2.178 290 D HA -0.119 4.523 4.640 0.005 0.000 0.202 290 D C 1.680 178.024 176.300 0.073 0.000 0.974 290 D CA 1.558 55.597 54.000 0.065 0.000 0.841 290 D CB 0.078 40.901 40.800 0.037 0.000 0.953 290 D HN 0.282 nan 8.370 nan 0.000 0.478 291 V N -1.702 118.264 119.914 0.086 0.000 3.306 291 V HA 0.042 4.165 4.120 0.005 0.000 0.264 291 V C 1.706 177.857 176.094 0.096 0.000 1.149 291 V CA 0.501 62.844 62.300 0.072 0.000 1.143 291 V CB -0.689 31.171 31.823 0.060 0.000 0.767 291 V HN 0.078 nan 8.190 nan 0.000 0.476 292 F N 2.234 122.178 119.950 -0.010 0.000 2.219 292 F HA 0.097 4.627 4.527 0.005 0.000 0.294 292 F C 1.987 177.779 175.800 -0.013 0.000 1.086 292 F CA 1.821 59.809 58.000 -0.020 0.000 1.330 292 F CB -0.043 38.946 39.000 -0.019 0.000 1.047 292 F HN 0.145 nan 8.300 nan 0.000 0.495 293 D N 0.509 120.966 120.400 0.094 0.000 2.183 293 D HA -0.169 4.474 4.640 0.005 0.000 0.203 293 D C 2.025 178.296 176.300 -0.047 0.000 0.969 293 D CA 1.566 55.570 54.000 0.007 0.000 0.842 293 D CB -0.452 40.403 40.800 0.092 0.000 0.957 293 D HN 0.652 nan 8.370 nan 0.000 0.484 294 E N 0.504 120.690 120.200 -0.023 0.000 2.152 294 E HA -0.095 4.258 4.350 0.005 0.000 0.192 294 E C 1.980 178.552 176.600 -0.047 0.000 0.983 294 E CA 1.114 57.501 56.400 -0.022 0.000 0.818 294 E CB -0.182 29.515 29.700 -0.004 0.000 0.758 294 E HN -0.029 nan 8.360 nan 0.000 0.467 295 S N -0.087 115.557 115.700 -0.093 0.000 2.357 295 S HA -0.119 4.354 4.470 0.005 0.000 0.221 295 S C 1.933 176.462 174.600 -0.119 0.000 1.031 295 S CA 1.196 59.326 58.200 -0.117 0.000 0.982 295 S CB -0.177 62.919 63.200 -0.174 0.000 0.853 295 S HN 0.287 nan 8.310 nan 0.000 0.458 296 M N 1.973 121.437 119.600 -0.226 0.000 2.117 296 M HA 0.017 4.499 4.480 0.005 0.000 0.262 296 M C 1.931 178.225 176.300 -0.010 0.000 1.065 296 M CA 1.772 56.977 55.300 -0.159 0.000 1.114 296 M CB -0.495 31.909 32.600 -0.326 0.000 1.361 296 M HN 0.275 nan 8.290 nan 0.000 0.408 297 K N -0.584 119.797 120.400 -0.032 0.000 2.032 297 K HA -0.249 4.074 4.320 0.005 0.000 0.209 297 K C 2.327 178.936 176.600 0.015 0.000 1.048 297 K CA 1.866 58.152 56.287 -0.002 0.000 0.927 297 K CB -0.298 32.198 32.500 -0.006 0.000 0.712 297 K HN 0.367 nan 8.250 nan 0.000 0.441 298 R N -0.586 119.926 120.500 0.021 0.000 2.075 298 R HA -0.197 4.146 4.340 0.005 0.000 0.232 298 R C 2.353 178.702 176.300 0.082 0.000 1.126 298 R CA 1.529 57.651 56.100 0.036 0.000 0.963 298 R CB -0.501 29.815 30.300 0.027 0.000 0.858 298 R HN 0.314 nan 8.270 nan 0.000 0.435 299 Y N 1.347 121.616 120.300 -0.051 0.000 2.128 299 Y HA -0.209 4.344 4.550 0.004 0.000 0.284 299 Y C 1.766 177.670 175.900 0.008 0.000 1.154 299 Y CA 1.703 59.780 58.100 -0.039 0.000 1.149 299 Y CB -0.395 38.012 38.460 -0.088 0.000 0.976 299 Y HN 0.062 nan 8.280 nan 0.000 0.505 300 L N -0.631 120.531 121.223 -0.101 0.000 2.131 300 L HA -0.118 4.225 4.340 0.005 0.000 0.206 300 L C 2.357 179.182 176.870 -0.075 0.000 1.087 300 L CA 1.294 56.049 54.840 -0.141 0.000 0.767 300 L CB -0.489 41.556 42.059 -0.023 0.000 0.917 300 L HN 0.073 nan 8.230 nan 0.000 0.441 301 E N 0.057 120.239 120.200 -0.029 0.000 2.058 301 E HA -0.194 4.159 4.350 0.005 0.000 0.194 301 E C 2.182 178.771 176.600 -0.019 0.000 0.997 301 E CA 1.414 57.806 56.400 -0.014 0.000 0.801 301 E CB -0.116 29.583 29.700 -0.000 0.000 0.746 301 E HN 0.176 nan 8.360 nan 0.000 0.450 302 V N 0.701 120.606 119.914 -0.015 0.000 2.358 302 V HA -0.205 3.918 4.120 0.005 0.000 0.246 302 V C 2.325 178.402 176.094 -0.028 0.000 1.047 302 V CA 1.532 63.828 62.300 -0.006 0.000 1.035 302 V CB -0.467 31.373 31.823 0.028 0.000 0.658 302 V HN 0.294 nan 8.190 nan 0.000 0.452 303 L N 0.033 121.206 121.223 -0.084 0.000 1.989 303 L HA -0.213 4.130 4.340 0.005 0.000 0.211 303 L C 2.874 179.710 176.870 -0.058 0.000 1.071 303 L CA 1.856 56.635 54.840 -0.102 0.000 0.749 303 L CB -0.267 41.649 42.059 -0.238 0.000 0.890 303 L HN 0.196 nan 8.230 nan 0.000 0.431 304 R N -0.618 119.849 120.500 -0.054 0.000 2.148 304 R HA -0.079 4.264 4.340 0.005 0.000 0.227 304 R C 1.942 178.233 176.300 -0.016 0.000 1.103 304 R CA 0.989 57.072 56.100 -0.028 0.000 0.983 304 R CB -0.541 29.748 30.300 -0.019 0.000 0.874 304 R HN 0.523 nan 8.270 nan 0.000 0.451 305 G N 0.139 108.930 108.800 -0.015 0.000 2.985 305 G HA2 -0.081 3.882 3.960 0.005 0.000 0.209 305 G HA3 -0.081 3.882 3.960 0.005 0.000 0.209 305 G C 0.298 175.196 174.900 -0.004 0.000 1.165 305 G CA -0.300 44.796 45.100 -0.007 0.000 0.776 305 G HN 0.171 nan 8.290 nan 0.000 0.541 306 S N 1.021 116.718 115.700 -0.005 0.000 2.568 306 S HA 0.330 4.803 4.470 0.005 0.000 0.282 306 S C -2.142 172.459 174.600 0.001 0.000 1.338 306 S CA -0.909 57.291 58.200 0.000 0.000 1.045 306 S CB 0.781 63.982 63.200 0.001 0.000 0.873 306 S HN 0.014 nan 8.310 nan 0.000 0.516 307 P HA 0.350 nan 4.420 nan 0.000 0.268 307 P C -1.122 176.180 177.300 0.004 0.000 1.205 307 P CA -0.168 62.935 63.100 0.004 0.000 0.771 307 P CB 0.702 32.406 31.700 0.006 0.000 0.858 308 A N 2.477 125.299 122.820 0.003 0.000 2.344 308 A HA 0.633 4.955 4.320 0.005 0.000 0.307 308 A C 0.155 177.741 177.584 0.003 0.000 1.151 308 A CA -0.665 51.374 52.037 0.002 0.000 0.842 308 A CB 1.139 20.139 19.000 0.000 0.000 1.350 308 A HN 0.419 nan 8.150 nan 0.000 0.459 309 R N -0.049 120.453 120.500 0.003 0.000 2.697 309 R HA 0.146 4.489 4.340 0.005 0.000 0.262 309 R C -0.469 175.833 176.300 0.003 0.000 1.255 309 R CA -0.396 55.706 56.100 0.004 0.000 1.136 309 R CB 0.196 30.499 30.300 0.005 0.000 1.169 309 R HN 0.741 nan 8.270 nan 0.000 0.594 310 E N 2.106 122.308 120.200 0.003 0.000 2.406 310 E HA -0.070 4.282 4.350 0.005 0.000 0.258 310 E C -0.516 176.085 176.600 0.002 0.000 1.043 310 E CA 0.782 57.183 56.400 0.003 0.000 0.929 310 E CB -0.013 29.689 29.700 0.003 0.000 0.969 310 E HN 0.435 nan 8.360 nan 0.000 0.462 311 D N 1.346 121.747 120.400 0.001 0.000 2.837 311 D HA -0.220 4.423 4.640 0.005 0.000 0.230 311 D C -0.328 175.972 176.300 -0.000 0.000 1.152 311 D CA 0.658 54.659 54.000 0.000 0.000 0.736 311 D CB -1.192 39.608 40.800 0.000 0.000 1.084 311 D HN 0.344 nan 8.370 nan 0.000 0.429 312 C N 0.136 119.435 119.300 -0.000 0.000 2.531 312 C HA 0.722 5.185 4.460 0.005 0.000 0.369 312 C C 0.559 175.547 174.990 -0.002 0.000 1.258 312 C CA -0.675 58.342 59.018 -0.001 0.000 1.876 312 C CB 2.475 30.214 27.740 -0.000 0.000 2.256 312 C HN 0.208 nan 8.230 nan 0.000 0.510 313 K N 0.515 120.913 120.400 -0.004 0.000 2.498 313 K HA 0.673 4.996 4.320 0.005 0.000 0.254 313 K C -1.236 175.359 176.600 -0.009 0.000 0.933 313 K CA -0.348 55.936 56.287 -0.006 0.000 0.806 313 K CB 1.807 34.303 32.500 -0.007 0.000 1.301 313 K HN 0.659 nan 8.250 nan 0.000 0.432 314 V N 1.603 121.511 119.914 -0.009 0.000 2.532 314 V HA 0.740 4.863 4.120 0.005 0.000 0.295 314 V C -0.317 175.765 176.094 -0.020 0.000 1.041 314 V CA -0.741 61.552 62.300 -0.013 0.000 0.926 314 V CB 1.018 32.835 31.823 -0.009 0.000 0.992 314 V HN 0.941 nan 8.190 nan 0.000 0.457 315 M N 2.691 122.274 119.600 -0.028 0.000 2.578 315 M HA 0.926 5.409 4.480 0.005 0.000 0.276 315 M C -0.585 175.681 176.300 -0.056 0.000 1.245 315 M CA -0.710 54.567 55.300 -0.038 0.000 0.871 315 M CB 1.827 34.403 32.600 -0.039 0.000 1.722 315 M HN 0.920 nan 8.290 nan 0.000 0.473 316 A N 0.794 123.575 122.820 -0.066 0.000 2.272 316 A HA 0.858 5.181 4.320 0.005 0.000 0.275 316 A C -2.640 174.799 177.584 -0.242 0.000 1.096 316 A CA -1.522 50.455 52.037 -0.101 0.000 0.822 316 A CB -0.415 18.562 19.000 -0.038 0.000 1.088 316 A HN 0.614 nan 8.150 nan 0.000 0.495 317 P HA 0.331 nan 4.420 nan 0.000 0.271 317 P C 0.851 177.787 177.300 -0.606 0.000 1.226 317 P CA 1.768 64.496 63.100 -0.620 0.000 0.765 317 P CB 0.819 31.898 31.700 -1.035 0.000 0.835 318 G N 3.357 111.862 108.800 -0.491 0.000 2.254 318 G HA2 -0.245 3.718 3.960 0.005 0.000 0.225 318 G HA3 -0.245 3.718 3.960 0.005 0.000 0.225 318 G C 1.055 175.539 174.900 -0.694 0.000 1.003 318 G CA 0.173 44.873 45.100 -0.667 0.000 0.622 318 G HN 0.415 nan 8.290 nan 0.000 0.507 319 D N 0.163 120.408 120.400 -0.260 0.000 2.149 319 D HA -0.027 4.616 4.640 0.005 0.000 0.198 319 D C 2.237 178.483 176.300 -0.090 0.000 0.990 319 D CA 1.365 55.339 54.000 -0.042 0.000 0.839 319 D CB -0.173 40.621 40.800 -0.010 0.000 0.948 319 D HN 0.567 nan 8.370 nan 0.000 0.460 320 R N 0.470 120.868 120.500 -0.170 0.000 2.090 320 R HA -0.112 4.231 4.340 0.005 0.000 0.228 320 R C 1.505 177.702 176.300 -0.171 0.000 1.110 320 R CA 1.036 57.057 56.100 -0.133 0.000 0.973 320 R CB 0.180 30.403 30.300 -0.129 0.000 0.869 320 R HN -0.012 nan 8.270 nan 0.000 0.440 321 E N -0.650 119.343 120.200 -0.345 0.000 2.152 321 E HA -0.145 4.208 4.350 0.005 0.000 0.192 321 E C 1.333 177.770 176.600 -0.271 0.000 0.983 321 E CA 1.236 57.384 56.400 -0.421 0.000 0.818 321 E CB -0.183 29.083 29.700 -0.724 0.000 0.758 321 E HN 0.481 nan 8.360 nan 0.000 0.467 322 W N 0.166 121.433 121.300 -0.056 0.000 2.584 322 W HA 0.142 4.804 4.660 0.004 0.000 0.264 322 W C 2.130 178.631 176.519 -0.030 0.000 1.264 322 W CA 0.209 57.530 57.345 -0.040 0.000 1.306 322 W CB 0.107 29.547 29.460 -0.033 0.000 1.110 322 W HN 0.055 nan 8.180 nan 0.000 0.606 323 A N 0.563 123.472 122.820 0.148 0.000 1.898 323 A HA -0.119 4.204 4.320 0.005 0.000 0.214 323 A C 2.018 179.637 177.584 0.058 0.000 1.183 323 A CA 1.792 53.880 52.037 0.085 0.000 0.622 323 A CB -1.123 17.901 19.000 0.040 0.000 0.824 323 A HN 0.174 nan 8.150 nan 0.000 0.444 324 V N -2.740 117.192 119.914 0.030 0.000 2.719 324 V HA 0.137 4.260 4.120 0.005 0.000 0.252 324 V C 2.384 178.504 176.094 0.044 0.000 1.065 324 V CA 1.501 63.812 62.300 0.020 0.000 1.086 324 V CB -1.042 30.774 31.823 -0.011 0.000 0.700 324 V HN 0.451 nan 8.190 nan 0.000 0.467 325 A N 1.018 123.884 122.820 0.076 0.000 1.902 325 A HA 0.086 4.408 4.320 0.005 0.000 0.217 325 A C 2.505 180.151 177.584 0.103 0.000 1.181 325 A CA 2.287 54.391 52.037 0.112 0.000 0.623 325 A CB -1.105 18.036 19.000 0.235 0.000 0.818 325 A HN 0.975 nan 8.150 nan 0.000 0.443 326 A N -0.338 122.545 122.820 0.106 0.000 1.933 326 A HA -0.150 4.173 4.320 0.005 0.000 0.218 326 A C 2.127 179.743 177.584 0.054 0.000 1.175 326 A CA 1.959 54.039 52.037 0.073 0.000 0.628 326 A CB -0.406 18.634 19.000 0.067 0.000 0.814 326 A HN 0.564 nan 8.150 nan 0.000 0.444 327 K N -0.408 120.022 120.400 0.050 0.000 2.103 327 K HA -0.058 4.265 4.320 0.005 0.000 0.204 327 K C 1.994 178.620 176.600 0.043 0.000 1.052 327 K CA 1.049 57.359 56.287 0.038 0.000 0.945 327 K CB -0.123 32.395 32.500 0.029 0.000 0.722 327 K HN 0.399 nan 8.250 nan 0.000 0.443 328 R N 0.214 120.745 120.500 0.052 0.000 2.307 328 R HA -0.006 4.337 4.340 0.005 0.000 0.199 328 R C 1.628 177.969 176.300 0.068 0.000 1.000 328 R CA 0.376 56.514 56.100 0.062 0.000 1.023 328 R CB 0.192 30.530 30.300 0.063 0.000 0.908 328 R HN 0.225 nan 8.270 nan 0.000 0.473 329 E N 1.014 121.251 120.200 0.061 0.000 2.051 329 E HA -0.152 4.201 4.350 0.005 0.000 0.189 329 E C 1.986 178.620 176.600 0.057 0.000 0.979 329 E CA 1.286 57.720 56.400 0.057 0.000 0.803 329 E CB 0.071 29.800 29.700 0.049 0.000 0.761 329 E HN 0.480 nan 8.360 nan 0.000 0.451 330 R N 0.688 121.219 120.500 0.053 0.000 2.074 330 R HA 0.157 4.500 4.340 0.005 0.000 0.218 330 R C 2.259 178.600 176.300 0.069 0.000 1.137 330 R CA 0.780 56.913 56.100 0.054 0.000 0.998 330 R CB -0.472 29.851 30.300 0.039 0.000 0.895 330 R HN 0.017 nan 8.270 nan 0.000 0.442 331 E N 1.493 121.725 120.200 0.053 0.000 2.107 331 E HA 0.015 4.368 4.350 0.005 0.000 0.191 331 E C 0.164 176.806 176.600 0.070 0.000 0.982 331 E CA 0.974 57.395 56.400 0.035 0.000 0.809 331 E CB 0.080 29.784 29.700 0.007 0.000 0.756 331 E HN 0.477 nan 8.360 nan 0.000 0.459 332 G N -0.216 108.643 108.800 0.098 0.000 2.619 332 G HA2 0.050 4.013 3.960 0.005 0.000 0.686 332 G HA3 0.050 4.013 3.960 0.005 0.000 0.686 332 G C -0.687 174.280 174.900 0.111 0.000 1.256 332 G CA -0.444 44.742 45.100 0.144 0.000 0.826 332 G HN 0.446 nan 8.290 nan 0.000 0.619 333 A N 2.024 124.923 122.820 0.131 0.000 2.328 333 A HA 0.838 5.161 4.320 0.005 0.000 0.284 333 A C -1.449 176.209 177.584 0.124 0.000 1.160 333 A CA -0.919 51.188 52.037 0.116 0.000 0.818 333 A CB 0.602 19.679 19.000 0.129 0.000 1.087 333 A HN 0.788 nan 8.150 nan 0.000 0.504 334 P HA 0.214 nan 4.420 nan 0.000 0.276 334 P C -0.681 176.663 177.300 0.074 0.000 1.230 334 P CA 0.063 63.200 63.100 0.063 0.000 0.776 334 P CB 1.415 33.131 31.700 0.026 0.000 0.888 335 V N 4.501 124.449 119.914 0.056 0.000 2.409 335 V HA 0.232 4.355 4.120 0.005 0.000 0.290 335 V C -0.061 175.989 176.094 -0.073 0.000 1.017 335 V CA -0.816 61.502 62.300 0.031 0.000 0.841 335 V CB 1.109 33.008 31.823 0.126 0.000 1.003 335 V HN 0.679 nan 8.190 nan 0.000 0.426 336 D N 7.680 128.031 120.400 -0.082 0.000 2.363 336 D HA 0.164 4.807 4.640 0.005 0.000 0.240 336 D C -1.782 174.427 176.300 -0.152 0.000 1.236 336 D CA -0.944 52.993 54.000 -0.105 0.000 0.927 336 D CB 1.061 41.810 40.800 -0.085 0.000 1.150 336 D HN 0.362 nan 8.370 nan 0.000 0.458 337 P HA -0.192 nan 4.420 nan 0.000 0.215 337 P C 1.728 178.940 177.300 -0.148 0.000 1.153 337 P CA 1.141 64.154 63.100 -0.145 0.000 0.853 337 P CB -0.029 31.608 31.700 -0.107 0.000 0.788 338 V N -0.503 119.332 119.914 -0.132 0.000 2.667 338 V HA -0.109 4.014 4.120 0.005 0.000 0.252 338 V C 2.034 178.014 176.094 -0.190 0.000 1.065 338 V CA 2.567 64.790 62.300 -0.130 0.000 1.083 338 V CB -1.685 30.081 31.823 -0.094 0.000 0.692 338 V HN 0.057 nan 8.190 nan 0.000 0.468 339 T N 0.119 114.517 114.554 -0.259 0.000 2.942 339 T HA -0.024 4.329 4.350 0.005 0.000 0.265 339 T C 1.935 176.198 174.700 -0.728 0.000 1.062 339 T CA 1.383 63.207 62.100 -0.460 0.000 1.139 339 T CB -0.272 68.343 68.868 -0.421 0.000 0.883 339 T HN 0.535 nan 8.240 nan 0.000 0.468 340 R N 1.085 121.324 120.500 -0.435 0.000 2.092 340 R HA 0.035 4.378 4.340 0.005 0.000 0.231 340 R C 2.488 178.715 176.300 -0.121 0.000 1.119 340 R CA 1.279 57.218 56.100 -0.267 0.000 0.970 340 R CB -0.346 29.770 30.300 -0.307 0.000 0.864 340 R HN 0.352 nan 8.270 nan 0.000 0.440 341 A N 0.567 123.305 122.820 -0.138 0.000 1.969 341 A HA -0.018 4.305 4.320 0.005 0.000 0.218 341 A C 2.240 179.812 177.584 -0.020 0.000 1.169 341 A CA 1.406 53.409 52.037 -0.057 0.000 0.635 341 A CB -0.441 18.520 19.000 -0.066 0.000 0.810 341 A HN 0.505 nan 8.150 nan 0.000 0.445 342 A N -1.165 121.604 122.820 -0.085 0.000 1.968 342 A HA 0.096 4.418 4.320 0.005 0.000 0.217 342 A C 1.973 179.686 177.584 0.215 0.000 1.169 342 A CA 0.947 52.984 52.037 -0.000 0.000 0.638 342 A CB -0.677 18.272 19.000 -0.085 0.000 0.812 342 A HN 0.555 nan 8.150 nan 0.000 0.446 343 F N 0.001 120.025 119.950 0.123 0.000 2.259 343 F HA -0.126 4.404 4.527 0.005 0.000 0.298 343 F C 2.710 178.572 175.800 0.103 0.000 1.088 343 F CA 0.705 58.802 58.000 0.162 0.000 1.358 343 F CB 0.030 39.013 39.000 -0.028 0.000 1.040 343 F HN 0.175 nan 8.300 nan 0.000 0.505 344 S N 0.084 115.928 115.700 0.241 0.000 2.387 344 S HA -0.193 4.280 4.470 0.005 0.000 0.226 344 S C 1.780 176.458 174.600 0.131 0.000 1.026 344 S CA 1.487 59.775 58.200 0.146 0.000 0.972 344 S CB -0.366 62.892 63.200 0.096 0.000 0.814 344 S HN 0.563 nan 8.310 nan 0.000 0.477 345 E N 0.902 121.176 120.200 0.122 0.000 2.299 345 E HA 0.052 4.405 4.350 0.005 0.000 0.193 345 E C 1.836 178.493 176.600 0.094 0.000 0.998 345 E CA 0.441 56.887 56.400 0.076 0.000 0.851 345 E CB -0.284 29.439 29.700 0.039 0.000 0.795 345 E HN 0.384 nan 8.360 nan 0.000 0.492 346 L N 0.657 122.010 121.223 0.216 0.000 2.131 346 L HA 0.032 4.375 4.340 0.005 0.000 0.206 346 L C 2.643 179.720 176.870 0.345 0.000 1.087 346 L CA 0.890 55.913 54.840 0.304 0.000 0.767 346 L CB -0.257 42.071 42.059 0.448 0.000 0.917 346 L HN 0.291 nan 8.230 nan 0.000 0.441 347 A N -0.328 122.700 122.820 0.346 0.000 1.930 347 A HA -0.225 4.098 4.320 0.005 0.000 0.217 347 A C 2.123 179.804 177.584 0.161 0.000 1.175 347 A CA 1.655 53.874 52.037 0.304 0.000 0.627 347 A CB -0.317 18.819 19.000 0.226 0.000 0.815 347 A HN 0.337 nan 8.150 nan 0.000 0.443 348 E N 0.127 120.385 120.200 0.096 0.000 2.047 348 E HA -0.168 4.185 4.350 0.005 0.000 0.191 348 E C 2.040 178.622 176.600 -0.029 0.000 0.987 348 E CA 1.675 58.093 56.400 0.031 0.000 0.799 348 E CB -0.171 29.538 29.700 0.015 0.000 0.752 348 E HN 0.590 nan 8.360 nan 0.000 0.449 349 K N -0.843 119.492 120.400 -0.108 0.000 2.026 349 K HA -0.125 4.198 4.320 0.005 0.000 0.208 349 K C 1.339 177.687 176.600 -0.420 0.000 1.048 349 K CA 1.522 57.610 56.287 -0.332 0.000 0.929 349 K CB -0.211 31.959 32.500 -0.551 0.000 0.713 349 K HN 0.187 nan 8.250 nan 0.000 0.439 350 F N 0.645 120.608 119.950 0.023 0.000 2.727 350 F HA 0.186 4.716 4.527 0.005 0.000 0.302 350 F C 0.427 176.237 175.800 0.017 0.000 1.097 350 F CA -0.182 57.823 58.000 0.008 0.000 1.330 350 F CB 0.571 39.560 39.000 -0.018 0.000 1.084 350 F HN -0.123 nan 8.300 nan 0.000 0.578 351 S N 0.577 116.361 115.700 0.140 0.000 3.749 351 S HA -0.118 4.355 4.470 0.005 0.000 0.348 351 S C -0.227 174.443 174.600 0.116 0.000 1.045 351 S CA 0.379 58.640 58.200 0.102 0.000 1.051 351 S CB -2.143 61.102 63.200 0.075 0.000 0.898 351 S HN 0.298 nan 8.310 nan 0.000 0.472 352 V N -2.065 117.942 119.914 0.155 0.000 2.769 352 V HA 0.879 5.002 4.120 0.005 0.000 0.312 352 V C 0.437 176.627 176.094 0.160 0.000 1.061 352 V CA -0.963 61.428 62.300 0.151 0.000 0.931 352 V CB 2.143 34.061 31.823 0.160 0.000 1.010 352 V HN 0.258 nan 8.190 nan 0.000 0.433 353 S N 5.263 121.031 115.700 0.114 0.000 2.533 353 S HA 0.360 4.833 4.470 0.005 0.000 0.282 353 S C -1.930 172.689 174.600 0.032 0.000 1.304 353 S CA -0.289 57.945 58.200 0.057 0.000 1.063 353 S CB 0.320 63.531 63.200 0.017 0.000 0.881 353 S HN 0.907 nan 8.310 nan 0.000 0.493 354 P HA 0.336 nan 4.420 nan 0.000 0.276 354 P C -2.881 174.148 177.300 -0.453 0.000 1.252 354 P CA -1.912 60.973 63.100 -0.359 0.000 0.802 354 P CB -0.472 31.113 31.700 -0.191 0.000 1.035 355 P HA 0.083 nan 4.420 nan 0.000 0.271 355 P C 0.074 176.838 177.300 -0.892 0.000 1.216 355 P CA 0.263 62.964 63.100 -0.664 0.000 0.771 355 P CB -0.071 31.238 31.700 -0.652 0.000 0.864 356 T N 1.073 115.281 114.554 -0.577 0.000 2.919 356 T HA 0.279 4.632 4.350 0.005 0.000 0.302 356 T C -0.256 174.090 174.700 -0.590 0.000 1.031 356 T CA 0.039 61.849 62.100 -0.482 0.000 1.127 356 T CB 0.047 68.757 68.868 -0.263 0.000 0.952 356 T HN 0.147 nan 8.240 nan 0.000 0.540 357 Y N 0.830 121.105 120.300 -0.041 0.000 2.699 357 Y HA 0.708 5.261 4.550 0.005 0.000 0.326 357 Y C 0.933 176.895 175.900 0.104 0.000 1.141 357 Y CA -0.889 57.232 58.100 0.036 0.000 1.246 357 Y CB 1.659 40.154 38.460 0.058 0.000 1.426 357 Y HN 1.151 nan 8.280 nan 0.000 0.559 358 H N 0.000 119.197 119.070 0.212 0.000 2.539 358 H HA 0.000 4.559 4.556 0.005 0.000 0.296 358 H CA 0.000 56.111 56.048 0.105 0.000 1.023 358 H CB 0.000 29.803 29.762 0.068 0.000 1.292 358 H HN 0.000 nan 8.280 nan 0.000 0.496