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 3fz8_1_B DATA FIRST_RESID 4 DATA SEQUENCE KQVTDLRSEL LDSRFGAKSI STIAESKRFP LHEMRDDVAF QIINDELYLD DATA SEQUENCE GNARQNLATF CQTWDDENVH KLMDLSINKN WIDKEEYPQS AAIDLRCVNM DATA SEQUENCE VADLWHAPAP KNGQAVGTNT IGSSEACMLG GMAMKWRWRK RMEAAGKPTD DATA SEQUENCE KPNLVCGPVQ ICWHKFARYW DVELREIPMR PGQLFMDPKR MIEACDENTI DATA SEQUENCE GVVPTFGVTY TGNYEFPQPL HDALDKFQAD TGIDIDMHID AASGGFLAPF DATA SEQUENCE VAPDIVWDFR LPRVKSISAS GHKFGLAPLG CGWVIWRDEE ALPQELVFNV DATA SEQUENCE DYLGGQIGTF AINFSRPAGQ VIAQYYEFLR LGREGYTKVQ NASYQVAAYL DATA SEQUENCE ADEIAKLGPY EFICTGRPDE GIPAVCFKLK DGEDPGYTLY DLSERLRLRG DATA SEQUENCE WQVPAFTLGG EATDIVVMRI MCRRGFEMDF AELLLEDYKA SLKYLSDHPK DATA SEQUENCE LQGIAQQNSF KHT 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 4 K HA 0.000 nan 4.320 nan 0.000 0.191 4 K C 0.000 176.599 176.600 -0.002 0.000 0.988 4 K CA 0.000 56.286 56.287 -0.002 0.000 0.838 4 K CB 0.000 32.499 32.500 -0.002 0.000 1.064 5 Q N 0.960 120.758 119.800 -0.002 0.000 2.241 5 Q HA 0.725 5.054 4.340 -0.019 0.000 0.262 5 Q C 0.422 176.421 176.000 -0.003 0.000 1.014 5 Q CA -0.870 54.932 55.803 -0.003 0.000 0.885 5 Q CB 2.101 30.838 28.738 -0.003 0.000 1.311 5 Q HN 0.200 nan 8.270 nan 0.000 0.461 6 V N -3.944 115.967 119.914 -0.003 0.000 3.432 6 V HA 0.199 4.308 4.120 -0.019 0.000 0.290 6 V C 0.306 176.398 176.094 -0.004 0.000 1.591 6 V CA 0.433 62.730 62.300 -0.004 0.000 1.069 6 V CB 0.069 31.889 31.823 -0.004 0.000 0.892 6 V HN 0.892 nan 8.190 nan 0.000 0.436 7 T N -2.004 112.547 114.554 -0.004 0.000 2.893 7 T HA 0.693 5.031 4.350 -0.019 0.000 0.279 7 T C -0.753 173.944 174.700 -0.004 0.000 0.991 7 T CA 0.106 62.203 62.100 -0.005 0.000 0.950 7 T CB 2.200 71.064 68.868 -0.005 0.000 1.223 7 T HN 0.293 nan 8.240 nan 0.000 0.585 8 D N 0.177 120.575 120.400 -0.005 0.000 2.351 8 D HA 0.355 4.983 4.640 -0.019 0.000 0.235 8 D C -1.298 174.999 176.300 -0.004 0.000 1.331 8 D CA -0.380 53.617 54.000 -0.004 0.000 0.959 8 D CB -0.013 40.785 40.800 -0.004 0.000 1.432 8 D HN 0.616 nan 8.370 nan 0.000 0.544 9 L N 1.678 122.899 121.223 -0.004 0.000 2.354 9 L HA 0.634 4.962 4.340 -0.019 0.000 0.264 9 L C 0.439 177.307 176.870 -0.003 0.000 1.008 9 L CA -1.089 53.748 54.840 -0.004 0.000 0.819 9 L CB 2.398 44.455 42.059 -0.005 0.000 1.339 9 L HN 0.026 nan 8.230 nan 0.000 0.420 10 R N -0.232 120.266 120.500 -0.003 0.000 2.486 10 R HA 0.404 4.733 4.340 -0.019 0.000 0.286 10 R C -0.209 176.090 176.300 -0.001 0.000 0.999 10 R CA -0.196 55.903 56.100 -0.001 0.000 0.993 10 R CB 1.470 31.770 30.300 -0.000 0.000 1.084 10 R HN 0.549 nan 8.270 nan 0.000 0.487 11 S N 2.734 118.434 115.700 -0.000 0.000 2.738 11 S HA 0.132 4.591 4.470 -0.019 0.000 0.227 11 S C -1.255 173.346 174.600 0.001 0.000 1.311 11 S CA -0.434 57.766 58.200 -0.000 0.000 1.249 11 S CB -0.349 62.850 63.200 -0.000 0.000 1.030 11 S HN 0.557 nan 8.310 nan 0.000 0.512 12 E N -0.069 120.132 120.200 0.002 0.000 2.375 12 E HA 0.385 4.724 4.350 -0.019 0.000 0.280 12 E C -1.565 175.038 176.600 0.004 0.000 0.972 12 E CA -1.141 55.262 56.400 0.004 0.000 0.782 12 E CB 0.585 30.288 29.700 0.005 0.000 1.229 12 E HN -0.067 nan 8.360 nan 0.000 0.439 13 L N 1.984 123.210 121.223 0.006 0.000 2.455 13 L HA 0.238 4.567 4.340 -0.019 0.000 0.272 13 L C -0.657 176.220 176.870 0.012 0.000 1.174 13 L CA 0.671 55.515 54.840 0.006 0.000 0.869 13 L CB 0.073 42.137 42.059 0.008 0.000 1.130 13 L HN 0.501 nan 8.230 nan 0.000 0.474 14 L N 2.842 124.070 121.223 0.007 0.000 2.319 14 L HA 0.505 4.834 4.340 -0.019 0.000 0.267 14 L C -0.240 176.633 176.870 0.005 0.000 1.011 14 L CA -0.792 54.055 54.840 0.012 0.000 0.818 14 L CB 1.943 44.004 42.059 0.003 0.000 1.316 14 L HN 0.505 nan 8.230 nan 0.000 0.432 15 D N -0.030 120.380 120.400 0.018 0.000 2.193 15 D HA 0.122 4.751 4.640 -0.019 0.000 0.244 15 D C 0.677 176.916 176.300 -0.102 0.000 1.064 15 D CA -0.150 53.830 54.000 -0.032 0.000 0.845 15 D CB 2.077 42.905 40.800 0.047 0.000 1.148 15 D HN 0.598 nan 8.370 nan 0.000 0.464 16 S N 3.698 119.306 115.700 -0.154 0.000 2.522 16 S HA -0.036 4.423 4.470 -0.019 0.000 0.227 16 S C 1.548 176.006 174.600 -0.237 0.000 0.986 16 S CA 0.278 58.386 58.200 -0.153 0.000 0.929 16 S CB 0.171 63.298 63.200 -0.121 0.000 0.769 16 S HN 0.466 nan 8.310 nan 0.000 0.529 17 R N 0.006 120.234 120.500 -0.453 0.000 2.057 17 R HA 0.143 4.472 4.340 -0.019 0.000 0.229 17 R C 1.129 177.123 176.300 -0.509 0.000 1.136 17 R CA 1.707 57.400 56.100 -0.677 0.000 0.952 17 R CB -0.331 29.173 30.300 -1.328 0.000 0.848 17 R HN 0.539 nan 8.270 nan 0.000 0.430 18 F N -0.908 119.035 119.950 -0.012 0.000 2.721 18 F HA 0.371 4.884 4.527 -0.023 0.000 0.301 18 F C 1.303 177.099 175.800 -0.007 0.000 1.096 18 F CA 0.018 58.014 58.000 -0.006 0.000 1.308 18 F CB 0.025 39.023 39.000 -0.003 0.000 1.086 18 F HN 0.171 nan 8.300 nan 0.000 0.587 19 G N 0.968 109.818 108.800 0.084 0.000 2.283 19 G HA2 -0.005 3.944 3.960 -0.019 0.000 0.280 19 G HA3 -0.005 3.944 3.960 -0.019 0.000 0.280 19 G C 0.158 175.101 174.900 0.072 0.000 1.029 19 G CA 0.320 45.453 45.100 0.054 0.000 0.840 19 G HN 0.807 nan 8.290 nan 0.000 0.505 20 A N -1.204 121.679 122.820 0.105 0.000 2.524 20 A HA 0.849 5.158 4.320 -0.019 0.000 0.289 20 A C 0.296 177.927 177.584 0.079 0.000 1.248 20 A CA 0.079 52.166 52.037 0.083 0.000 0.712 20 A CB 0.730 19.782 19.000 0.085 0.000 1.312 20 A HN 0.680 nan 8.150 nan 0.000 0.441 21 K N 0.640 121.071 120.400 0.052 0.000 2.550 21 K HA 0.131 4.439 4.320 -0.019 0.000 0.280 21 K C 0.372 177.013 176.600 0.068 0.000 0.987 21 K CA 0.453 56.766 56.287 0.043 0.000 1.048 21 K CB 0.207 32.721 32.500 0.023 0.000 0.879 21 K HN 0.648 nan 8.250 nan 0.000 0.491 22 S N 3.603 119.336 115.700 0.056 0.000 2.562 22 S HA 0.219 4.677 4.470 -0.019 0.000 0.281 22 S C -0.125 174.509 174.600 0.057 0.000 1.333 22 S CA -0.434 57.804 58.200 0.065 0.000 1.052 22 S CB 0.153 63.375 63.200 0.037 0.000 0.884 22 S HN 0.457 nan 8.310 nan 0.000 0.506 23 I N 3.570 124.183 120.570 0.071 0.000 2.439 23 I HA 0.227 4.385 4.170 -0.019 0.000 0.283 23 I C 0.017 176.160 176.117 0.042 0.000 1.023 23 I CA -0.406 60.922 61.300 0.047 0.000 1.100 23 I CB 1.899 39.921 38.000 0.036 0.000 1.238 23 I HN 0.500 nan 8.210 nan 0.000 0.445 24 S N 2.929 118.644 115.700 0.024 0.000 2.565 24 S HA 0.197 4.656 4.470 -0.019 0.000 0.274 24 S C 1.339 175.940 174.600 0.002 0.000 1.309 24 S CA -0.158 58.050 58.200 0.014 0.000 1.043 24 S CB 0.970 64.174 63.200 0.007 0.000 0.939 24 S HN 0.778 nan 8.310 nan 0.000 0.504 25 T N 3.083 117.635 114.554 -0.003 0.000 2.978 25 T HA 0.083 4.421 4.350 -0.019 0.000 0.262 25 T C 1.812 176.499 174.700 -0.020 0.000 1.063 25 T CA 0.557 62.647 62.100 -0.017 0.000 1.140 25 T CB -0.369 68.487 68.868 -0.020 0.000 0.886 25 T HN 0.609 nan 8.240 nan 0.000 0.470 26 I N 1.985 122.547 120.570 -0.014 0.000 2.193 26 I HA 0.107 4.266 4.170 -0.019 0.000 0.240 26 I C 1.976 178.086 176.117 -0.012 0.000 1.084 26 I CA 0.416 61.708 61.300 -0.014 0.000 1.365 26 I CB -0.613 37.380 38.000 -0.012 0.000 1.064 26 I HN 0.306 nan 8.210 nan 0.000 0.410 27 A N 1.043 123.858 122.820 -0.008 0.000 2.466 27 A HA 0.033 4.342 4.320 -0.019 0.000 0.238 27 A C 0.375 177.953 177.584 -0.010 0.000 1.074 27 A CA -0.329 51.704 52.037 -0.006 0.000 0.774 27 A CB -0.266 18.734 19.000 0.000 0.000 1.015 27 A HN 0.552 nan 8.150 nan 0.000 0.498 28 E N 0.997 121.191 120.200 -0.009 0.000 1.867 28 E HA -0.228 4.111 4.350 -0.019 0.000 0.164 28 E C 0.459 177.040 176.600 -0.031 0.000 1.355 28 E CA 0.747 57.137 56.400 -0.016 0.000 0.575 28 E CB -1.703 27.987 29.700 -0.016 0.000 1.037 28 E HN 0.832 nan 8.360 nan 0.000 0.286 29 S N -0.730 114.954 115.700 -0.027 0.000 2.602 29 S HA 0.247 4.706 4.470 -0.019 0.000 0.240 29 S C 1.043 175.632 174.600 -0.019 0.000 0.992 29 S CA -0.520 57.659 58.200 -0.035 0.000 0.971 29 S CB 0.599 63.780 63.200 -0.032 0.000 0.855 29 S HN 0.253 nan 8.310 nan 0.000 0.481 30 K N 0.796 121.191 120.400 -0.009 0.000 2.370 30 K HA 0.294 4.603 4.320 -0.019 0.000 0.194 30 K C 0.136 176.746 176.600 0.017 0.000 1.070 30 K CA 0.197 56.486 56.287 0.002 0.000 0.998 30 K CB 0.462 32.963 32.500 0.002 0.000 0.911 30 K HN 0.441 nan 8.250 nan 0.000 0.533 31 R N -1.163 119.348 120.500 0.018 0.000 2.854 31 R HA 0.323 4.652 4.340 -0.019 0.000 0.271 31 R C -0.922 175.417 176.300 0.064 0.000 0.996 31 R CA -0.821 55.311 56.100 0.053 0.000 0.961 31 R CB 0.153 30.482 30.300 0.048 0.000 1.182 31 R HN -0.207 nan 8.270 nan 0.000 0.479 32 F N 2.498 122.432 119.950 -0.027 0.000 2.602 32 F HA 0.188 4.704 4.527 -0.018 0.000 0.385 32 F C -1.603 174.172 175.800 -0.042 0.000 1.063 32 F CA -1.214 56.769 58.000 -0.029 0.000 1.233 32 F CB 0.314 39.297 39.000 -0.029 0.000 1.067 32 F HN 0.418 nan 8.300 nan 0.000 0.564 33 P HA 0.011 nan 4.420 nan 0.000 0.266 33 P C 0.327 177.601 177.300 -0.043 0.000 1.195 33 P CA 0.227 63.232 63.100 -0.158 0.000 0.768 33 P CB 0.641 32.190 31.700 -0.252 0.000 0.838 34 L N 1.111 122.260 121.223 -0.122 0.000 2.221 34 L HA 0.061 4.390 4.340 -0.019 0.000 0.202 34 L C 1.194 177.917 176.870 -0.245 0.000 1.074 34 L CA 0.722 55.430 54.840 -0.221 0.000 0.795 34 L CB -0.547 41.260 42.059 -0.421 0.000 0.960 34 L HN 0.454 nan 8.230 nan 0.000 0.458 35 H N 0.670 119.752 119.070 0.020 0.000 2.508 35 H HA 0.343 4.887 4.556 -0.019 0.000 0.344 35 H C -0.364 174.963 175.328 -0.001 0.000 1.192 35 H CA -0.639 55.415 56.048 0.010 0.000 1.290 35 H CB 0.715 30.477 29.762 0.001 0.000 1.571 35 H HN 0.123 nan 8.280 nan 0.000 0.555 36 E N 0.792 121.078 120.200 0.144 0.000 2.345 36 E HA 0.330 4.669 4.350 -0.019 0.000 0.259 36 E C -0.182 176.440 176.600 0.036 0.000 1.117 36 E CA -0.377 56.061 56.400 0.063 0.000 0.913 36 E CB 1.626 31.351 29.700 0.042 0.000 1.057 36 E HN 0.325 nan 8.360 nan 0.000 0.432 37 M N 0.655 120.256 119.600 0.002 0.000 2.572 37 M HA 0.318 4.787 4.480 -0.019 0.000 0.299 37 M C -0.965 175.310 176.300 -0.041 0.000 1.205 37 M CA -0.714 54.569 55.300 -0.029 0.000 0.876 37 M CB 2.058 34.634 32.600 -0.040 0.000 1.728 37 M HN 0.340 nan 8.290 nan 0.000 0.458 38 R N 2.118 122.577 120.500 -0.067 0.000 2.484 38 R HA -0.013 4.316 4.340 -0.019 0.000 0.293 38 R C 0.235 176.498 176.300 -0.061 0.000 1.023 38 R CA -0.225 55.835 56.100 -0.067 0.000 1.037 38 R CB 0.149 30.394 30.300 -0.092 0.000 0.951 38 R HN 0.658 nan 8.270 nan 0.000 0.418 39 D N 2.487 122.868 120.400 -0.033 0.000 2.154 39 D HA -0.220 4.409 4.640 -0.019 0.000 0.190 39 D C 0.926 177.237 176.300 0.018 0.000 1.003 39 D CA 1.695 55.690 54.000 -0.007 0.000 0.849 39 D CB 0.073 40.866 40.800 -0.011 0.000 0.942 39 D HN 0.541 nan 8.370 nan 0.000 0.446 40 D N -0.075 120.321 120.400 -0.007 0.000 2.178 40 D HA -0.075 4.554 4.640 -0.019 0.000 0.202 40 D C 2.324 178.644 176.300 0.034 0.000 0.974 40 D CA 0.223 54.247 54.000 0.039 0.000 0.841 40 D CB -0.168 40.633 40.800 0.002 0.000 0.953 40 D HN 0.100 nan 8.370 nan 0.000 0.478 41 V N 1.401 121.230 119.914 -0.142 0.000 2.307 41 V HA -0.220 3.889 4.120 -0.019 0.000 0.245 41 V C 2.542 178.528 176.094 -0.179 0.000 1.045 41 V CA 1.763 63.833 62.300 -0.382 0.000 1.024 41 V CB -0.791 30.704 31.823 -0.546 0.000 0.651 41 V HN 0.173 nan 8.190 nan 0.000 0.449 42 A N -0.193 122.582 122.820 -0.075 0.000 1.858 42 A HA -0.257 4.052 4.320 -0.019 0.000 0.216 42 A C 2.129 179.732 177.584 0.032 0.000 1.190 42 A CA 2.142 54.166 52.037 -0.021 0.000 0.617 42 A CB -0.800 18.197 19.000 -0.005 0.000 0.827 42 A HN 0.522 nan 8.150 nan 0.000 0.443 43 F N 0.611 120.541 119.950 -0.034 0.000 2.043 43 F HA -0.284 4.234 4.527 -0.015 0.000 0.297 43 F C 2.505 178.329 175.800 0.039 0.000 1.121 43 F CA 2.531 60.531 58.000 -0.001 0.000 1.199 43 F CB -0.592 38.406 39.000 -0.003 0.000 0.968 43 F HN 0.321 nan 8.300 nan 0.000 0.478 44 Q N 0.216 120.055 119.800 0.064 0.000 2.135 44 Q HA -0.202 4.127 4.340 -0.019 0.000 0.204 44 Q C 2.310 178.342 176.000 0.054 0.000 0.981 44 Q CA 2.231 58.072 55.803 0.063 0.000 0.856 44 Q CB -0.295 28.640 28.738 0.330 0.000 0.902 44 Q HN 0.559 nan 8.270 nan 0.000 0.425 45 I N 0.174 120.802 120.570 0.097 0.000 2.127 45 I HA -0.321 3.837 4.170 -0.019 0.000 0.241 45 I C 2.063 178.165 176.117 -0.026 0.000 1.075 45 I CA 1.259 62.611 61.300 0.087 0.000 1.334 45 I CB -0.252 37.799 38.000 0.084 0.000 1.040 45 I HN 0.202 nan 8.210 nan 0.000 0.405 46 I N 0.700 121.211 120.570 -0.099 0.000 2.179 46 I HA -0.315 3.844 4.170 -0.019 0.000 0.242 46 I C 2.355 178.370 176.117 -0.170 0.000 1.088 46 I CA 1.807 63.029 61.300 -0.130 0.000 1.357 46 I CB -0.643 37.275 38.000 -0.137 0.000 1.051 46 I HN 0.335 nan 8.210 nan 0.000 0.409 47 N N 1.108 119.611 118.700 -0.328 0.000 2.084 47 N HA -0.241 4.488 4.740 -0.019 0.000 0.190 47 N C 1.533 177.065 175.510 0.036 0.000 1.030 47 N CA 1.847 54.727 53.050 -0.283 0.000 0.849 47 N CB -0.139 38.002 38.487 -0.577 0.000 1.012 47 N HN 0.155 nan 8.380 nan 0.000 0.423 48 D N 0.015 120.447 120.400 0.054 0.000 2.149 48 D HA -0.183 4.445 4.640 -0.019 0.000 0.198 48 D C 1.289 177.655 176.300 0.110 0.000 0.990 48 D CA 1.261 55.314 54.000 0.088 0.000 0.839 48 D CB -0.330 40.450 40.800 -0.034 0.000 0.948 48 D HN 0.765 nan 8.370 nan 0.000 0.460 49 E N -0.040 120.185 120.200 0.041 0.000 2.489 49 E HA 0.027 4.366 4.350 -0.019 0.000 0.193 49 E C 1.619 178.237 176.600 0.029 0.000 1.057 49 E CA 0.039 56.455 56.400 0.027 0.000 0.866 49 E CB -0.132 29.564 29.700 -0.007 0.000 0.916 49 E HN 0.270 nan 8.360 nan 0.000 0.500 50 L N -0.225 121.021 121.223 0.038 0.000 2.509 50 L HA 0.061 4.390 4.340 -0.019 0.000 0.222 50 L C 1.233 178.089 176.870 -0.022 0.000 1.123 50 L CA 0.180 55.003 54.840 -0.028 0.000 0.856 50 L CB -0.191 41.806 42.059 -0.104 0.000 0.985 50 L HN 0.097 nan 8.230 nan 0.000 0.456 51 Y N 0.084 120.344 120.300 -0.067 0.000 2.574 51 Y HA -0.129 4.407 4.550 -0.024 0.000 0.294 51 Y C 2.171 178.038 175.900 -0.055 0.000 1.142 51 Y CA 0.734 58.800 58.100 -0.057 0.000 1.314 51 Y CB -0.409 38.019 38.460 -0.054 0.000 0.991 51 Y HN 0.148 nan 8.280 nan 0.000 0.555 52 L N -0.739 120.534 121.223 0.084 0.000 2.376 52 L HA -0.077 4.252 4.340 -0.019 0.000 0.219 52 L C 0.280 177.143 176.870 -0.010 0.000 1.133 52 L CA 0.384 55.239 54.840 0.025 0.000 0.816 52 L CB -0.375 41.689 42.059 0.008 0.000 0.933 52 L HN 0.061 nan 8.230 nan 0.000 0.449 53 D N 0.668 121.050 120.400 -0.029 0.000 2.362 53 D HA 0.206 4.835 4.640 -0.019 0.000 0.242 53 D C 0.512 176.778 176.300 -0.057 0.000 1.132 53 D CA 0.266 54.234 54.000 -0.053 0.000 0.907 53 D CB 1.210 41.967 40.800 -0.073 0.000 1.195 53 D HN 0.038 nan 8.370 nan 0.000 0.429 54 G N 0.307 109.071 108.800 -0.061 0.000 2.569 54 G HA2 0.104 4.053 3.960 -0.019 0.000 0.249 54 G HA3 0.104 4.053 3.960 -0.019 0.000 0.249 54 G C 0.876 175.732 174.900 -0.074 0.000 1.216 54 G CA -0.477 44.585 45.100 -0.064 0.000 0.845 54 G HN 0.546 nan 8.290 nan 0.000 0.568 55 N N -0.582 118.073 118.700 -0.076 0.000 2.353 55 N HA 0.250 4.979 4.740 -0.019 0.000 0.185 55 N C 1.464 176.932 175.510 -0.070 0.000 1.098 55 N CA 1.145 54.148 53.050 -0.078 0.000 0.872 55 N CB 0.400 38.840 38.487 -0.078 0.000 0.970 55 N HN 1.221 nan 8.380 nan 0.000 0.467 56 A N -0.496 122.282 122.820 -0.071 0.000 3.661 56 A HA -0.321 3.988 4.320 -0.019 0.000 0.269 56 A C 1.719 179.256 177.584 -0.078 0.000 1.056 56 A CA 1.346 53.344 52.037 -0.065 0.000 1.159 56 A CB -1.895 17.075 19.000 -0.050 0.000 1.105 56 A HN 0.290 nan 8.150 nan 0.000 0.907 57 R N -0.068 120.377 120.500 -0.091 0.000 2.105 57 R HA -0.152 4.177 4.340 -0.019 0.000 0.239 57 R C 1.514 177.719 176.300 -0.157 0.000 1.135 57 R CA 1.941 57.970 56.100 -0.118 0.000 0.967 57 R CB -0.528 29.700 30.300 -0.119 0.000 0.861 57 R HN 0.916 nan 8.270 nan 0.000 0.442 58 Q N 0.781 120.462 119.800 -0.199 0.000 2.212 58 Q HA 0.120 4.448 4.340 -0.019 0.000 0.213 58 Q C -0.077 175.901 176.000 -0.036 0.000 0.874 58 Q CA -0.334 55.334 55.803 -0.224 0.000 0.965 58 Q CB 0.198 28.536 28.738 -0.667 0.000 1.074 58 Q HN 0.114 nan 8.270 nan 0.000 0.473 59 N N 1.448 120.116 118.700 -0.054 0.000 2.408 59 N HA 0.100 4.829 4.740 -0.019 0.000 0.257 59 N C -0.085 175.391 175.510 -0.057 0.000 1.064 59 N CA 0.071 53.110 53.050 -0.019 0.000 0.952 59 N CB 0.814 39.286 38.487 -0.025 0.000 1.093 59 N HN 0.295 nan 8.380 nan 0.000 0.490 60 L N 2.772 123.975 121.223 -0.034 0.000 2.769 60 L HA 0.268 4.596 4.340 -0.019 0.000 0.240 60 L C 1.787 178.615 176.870 -0.070 0.000 1.163 60 L CA -0.177 54.586 54.840 -0.128 0.000 0.962 60 L CB 0.152 42.106 42.059 -0.175 0.000 1.258 60 L HN 0.495 nan 8.230 nan 0.000 0.513 61 A N -0.262 122.558 122.820 -0.000 0.000 1.855 61 A HA -0.036 4.273 4.320 -0.019 0.000 0.213 61 A C 1.447 179.037 177.584 0.010 0.000 1.195 61 A CA 1.092 53.159 52.037 0.049 0.000 0.610 61 A CB -0.257 18.828 19.000 0.141 0.000 0.837 61 A HN 0.260 nan 8.150 nan 0.000 0.444 62 T N -1.548 113.030 114.554 0.040 0.000 2.918 62 T HA 0.335 4.674 4.350 -0.019 0.000 0.302 62 T C 0.475 175.174 174.700 -0.003 0.000 1.045 62 T CA -0.244 61.921 62.100 0.108 0.000 1.114 62 T CB 0.033 68.970 68.868 0.115 0.000 0.965 62 T HN 0.195 nan 8.240 nan 0.000 0.540 63 F N 1.871 121.832 119.950 0.019 0.000 2.416 63 F HA 0.198 4.714 4.527 -0.019 0.000 0.296 63 F C 1.963 177.691 175.800 -0.121 0.000 1.099 63 F CA -0.182 57.795 58.000 -0.039 0.000 1.427 63 F CB -0.179 38.842 39.000 0.036 0.000 1.079 63 F HN 0.474 nan 8.300 nan 0.000 0.536 64 C N 1.190 120.573 119.300 0.139 0.000 2.656 64 C HA 0.164 4.613 4.460 -0.019 0.000 0.391 64 C C 0.663 175.651 174.990 -0.004 0.000 1.300 64 C CA -1.209 57.849 59.018 0.066 0.000 2.302 64 C CB 0.039 27.789 27.740 0.016 0.000 2.655 64 C HN 0.203 nan 8.230 nan 0.000 0.656 65 Q N 1.284 121.091 119.800 0.012 0.000 2.311 65 Q HA 0.190 4.519 4.340 -0.019 0.000 0.272 65 Q C 0.961 176.978 176.000 0.030 0.000 1.012 65 Q CA 0.689 56.504 55.803 0.020 0.000 0.891 65 Q CB 0.882 29.654 28.738 0.056 0.000 1.201 65 Q HN 1.010 nan 8.270 nan 0.000 0.391 66 T N -2.304 112.287 114.554 0.061 0.000 3.087 66 T HA 0.112 4.451 4.350 -0.019 0.000 0.283 66 T C -0.173 174.596 174.700 0.116 0.000 0.956 66 T CA -0.539 61.593 62.100 0.052 0.000 0.894 66 T CB -0.029 68.849 68.868 0.017 0.000 1.160 66 T HN 0.458 nan 8.240 nan 0.000 0.532 67 W N 3.432 124.717 121.300 -0.025 0.000 2.316 67 W HA 0.521 5.175 4.660 -0.008 0.000 0.311 67 W C -1.102 175.433 176.519 0.027 0.000 1.217 67 W CA -0.912 56.428 57.345 -0.008 0.000 1.199 67 W CB 0.696 30.152 29.460 -0.006 0.000 1.202 67 W HN 0.029 nan 8.180 nan 0.000 0.528 68 D N 4.510 124.565 120.400 -0.575 0.000 2.308 68 D HA 0.017 4.645 4.640 -0.019 0.000 0.251 68 D C -0.904 174.789 176.300 -1.011 0.000 1.127 68 D CA 0.383 54.079 54.000 -0.507 0.000 0.876 68 D CB 1.426 42.020 40.800 -0.342 0.000 1.176 68 D HN 0.302 nan 8.370 nan 0.000 0.446 69 D N 1.471 121.569 120.400 -0.503 0.000 2.502 69 D HA 0.015 4.644 4.640 -0.019 0.000 0.249 69 D C 0.694 176.911 176.300 -0.137 0.000 1.092 69 D CA -0.476 53.281 54.000 -0.405 0.000 0.839 69 D CB 1.535 42.303 40.800 -0.053 0.000 1.264 69 D HN 0.288 nan 8.370 nan 0.000 0.511 70 E N 2.613 122.707 120.200 -0.177 0.000 2.209 70 E HA -0.202 4.137 4.350 -0.019 0.000 0.196 70 E C 0.633 177.188 176.600 -0.074 0.000 0.993 70 E CA 0.811 57.128 56.400 -0.138 0.000 0.819 70 E CB 0.359 29.980 29.700 -0.131 0.000 0.745 70 E HN 0.381 nan 8.360 nan 0.000 0.477 71 N N -0.339 118.306 118.700 -0.092 0.000 2.333 71 N HA -0.078 4.651 4.740 -0.019 0.000 0.178 71 N C 1.739 177.070 175.510 -0.298 0.000 1.018 71 N CA 0.563 53.486 53.050 -0.212 0.000 0.882 71 N CB 0.124 38.429 38.487 -0.302 0.000 0.984 71 N HN 0.031 nan 8.380 nan 0.000 0.434 72 V N 1.066 120.861 119.914 -0.198 0.000 2.548 72 V HA -0.155 3.953 4.120 -0.019 0.000 0.249 72 V C 2.026 178.044 176.094 -0.127 0.000 1.055 72 V CA 1.209 63.408 62.300 -0.169 0.000 1.065 72 V CB -0.581 31.216 31.823 -0.044 0.000 0.681 72 V HN 0.412 nan 8.190 nan 0.000 0.462 73 H N 0.579 119.560 119.070 -0.149 0.000 2.357 73 H HA -0.082 4.466 4.556 -0.014 0.000 0.301 73 H C 2.351 177.614 175.328 -0.109 0.000 1.082 73 H CA 1.561 57.537 56.048 -0.120 0.000 1.342 73 H CB 0.234 29.924 29.762 -0.121 0.000 1.389 73 H HN 0.432 nan 8.280 nan 0.000 0.511 74 K N 0.434 120.834 120.400 -0.000 0.000 2.103 74 K HA -0.048 4.261 4.320 -0.019 0.000 0.204 74 K C 2.370 178.928 176.600 -0.070 0.000 1.052 74 K CA 0.565 56.828 56.287 -0.041 0.000 0.945 74 K CB 0.095 32.558 32.500 -0.060 0.000 0.722 74 K HN 0.158 nan 8.250 nan 0.000 0.443 75 L N 0.440 121.596 121.223 -0.112 0.000 2.056 75 L HA -0.168 4.161 4.340 -0.019 0.000 0.207 75 L C 2.549 179.373 176.870 -0.076 0.000 1.078 75 L CA 0.766 55.548 54.840 -0.096 0.000 0.749 75 L CB -0.393 41.591 42.059 -0.124 0.000 0.901 75 L HN 0.211 nan 8.230 nan 0.000 0.433 76 M N -0.281 119.260 119.600 -0.097 0.000 2.082 76 M HA -0.285 4.184 4.480 -0.019 0.000 0.258 76 M C 1.963 178.216 176.300 -0.077 0.000 1.069 76 M CA 1.917 57.157 55.300 -0.099 0.000 1.102 76 M CB -1.217 31.292 32.600 -0.153 0.000 1.336 76 M HN 0.234 nan 8.290 nan 0.000 0.404 77 D N 0.163 120.525 120.400 -0.063 0.000 2.144 77 D HA -0.108 4.521 4.640 -0.019 0.000 0.199 77 D C 2.054 178.331 176.300 -0.038 0.000 0.984 77 D CA 0.894 54.869 54.000 -0.042 0.000 0.834 77 D CB 0.003 40.789 40.800 -0.023 0.000 0.955 77 D HN 0.313 nan 8.370 nan 0.000 0.465 78 L N -0.380 120.821 121.223 -0.037 0.000 2.275 78 L HA -0.024 4.305 4.340 -0.019 0.000 0.215 78 L C 1.721 178.568 176.870 -0.039 0.000 1.119 78 L CA 0.721 55.544 54.840 -0.029 0.000 0.790 78 L CB 0.014 42.060 42.059 -0.021 0.000 0.919 78 L HN -0.037 nan 8.230 nan 0.000 0.443 79 S N -0.845 114.823 115.700 -0.055 0.000 2.557 79 S HA 0.176 4.635 4.470 -0.019 0.000 0.223 79 S C 1.672 176.215 174.600 -0.096 0.000 0.969 79 S CA -0.277 57.876 58.200 -0.078 0.000 0.927 79 S CB 0.185 63.345 63.200 -0.067 0.000 0.806 79 S HN 0.280 nan 8.310 nan 0.000 0.489 80 I N 1.864 122.390 120.570 -0.074 0.000 2.502 80 I HA -0.209 3.950 4.170 -0.019 0.000 0.258 80 I C 0.747 176.819 176.117 -0.075 0.000 1.172 80 I CA 1.167 62.428 61.300 -0.066 0.000 1.430 80 I CB 0.150 38.123 38.000 -0.045 0.000 1.086 80 I HN 0.214 nan 8.210 nan 0.000 0.440 81 N N 0.280 118.919 118.700 -0.101 0.000 2.159 81 N HA 0.127 4.856 4.740 -0.019 0.000 0.217 81 N C -0.372 174.972 175.510 -0.277 0.000 1.223 81 N CA 0.047 53.032 53.050 -0.108 0.000 0.896 81 N CB 0.483 38.949 38.487 -0.035 0.000 1.064 81 N HN 0.147 nan 8.380 nan 0.000 0.518 82 K N 1.666 121.824 120.400 -0.404 0.000 2.278 82 K HA 0.117 4.426 4.320 -0.019 0.000 0.289 82 K C -0.141 176.091 176.600 -0.613 0.000 1.080 82 K CA -0.281 55.494 56.287 -0.854 0.000 0.934 82 K CB 0.161 32.357 32.500 -0.506 0.000 1.093 82 K HN -0.040 nan 8.250 nan 0.000 0.459 83 N N 2.484 120.781 118.700 -0.671 0.000 2.431 83 N HA -0.073 4.656 4.740 -0.019 0.000 0.265 83 N C 0.446 175.930 175.510 -0.043 0.000 1.184 83 N CA -0.162 52.795 53.050 -0.154 0.000 0.943 83 N CB 0.402 38.918 38.487 0.049 0.000 1.080 83 N HN 0.597 nan 8.380 nan 0.000 0.477 84 W N 5.252 126.454 121.300 -0.163 0.000 2.374 84 W HA -0.105 4.543 4.660 -0.020 0.000 0.288 84 W C 1.502 177.938 176.519 -0.138 0.000 1.218 84 W CA 0.667 57.933 57.345 -0.132 0.000 1.245 84 W CB -0.147 29.236 29.460 -0.128 0.000 1.126 84 W HN 0.634 nan 8.180 nan 0.000 0.545 85 I N 0.567 120.954 120.570 -0.304 0.000 3.251 85 I HA -0.021 4.138 4.170 -0.019 0.000 0.277 85 I C 0.328 176.153 176.117 -0.488 0.000 1.268 85 I CA 0.873 61.793 61.300 -0.633 0.000 1.449 85 I CB -0.500 37.040 38.000 -0.767 0.000 1.083 85 I HN -0.242 nan 8.210 nan 0.000 0.464 86 D N 0.447 120.701 120.400 -0.244 0.000 2.494 86 D HA 0.072 4.701 4.640 -0.019 0.000 0.217 86 D C 1.139 177.330 176.300 -0.181 0.000 1.153 86 D CA 0.042 53.956 54.000 -0.143 0.000 0.954 86 D CB 0.813 41.649 40.800 0.059 0.000 1.034 86 D HN -0.066 nan 8.370 nan 0.000 0.518 87 K N 1.400 121.563 120.400 -0.395 0.000 2.283 87 K HA -0.036 4.273 4.320 -0.019 0.000 0.202 87 K C 1.554 177.930 176.600 -0.375 0.000 1.048 87 K CA 0.812 56.800 56.287 -0.499 0.000 0.948 87 K CB 0.277 32.214 32.500 -0.938 0.000 0.742 87 K HN 0.437 nan 8.250 nan 0.000 0.458 88 E N -0.198 119.830 120.200 -0.287 0.000 2.008 88 E HA -0.177 4.162 4.350 -0.019 0.000 0.191 88 E C 1.824 178.310 176.600 -0.191 0.000 0.986 88 E CA 1.110 57.436 56.400 -0.123 0.000 0.807 88 E CB 0.000 29.678 29.700 -0.037 0.000 0.766 88 E HN 0.165 nan 8.360 nan 0.000 0.450 89 E N 0.046 120.039 120.200 -0.345 0.000 2.106 89 E HA -0.128 4.211 4.350 -0.019 0.000 0.192 89 E C -0.146 176.018 176.600 -0.726 0.000 0.984 89 E CA 0.999 57.017 56.400 -0.637 0.000 0.806 89 E CB 0.104 29.188 29.700 -1.027 0.000 0.750 89 E HN 0.246 nan 8.360 nan 0.000 0.458 90 Y N -0.096 120.163 120.300 -0.069 0.000 2.726 90 Y HA 0.313 4.852 4.550 -0.018 0.000 0.367 90 Y C -1.852 174.005 175.900 -0.072 0.000 1.038 90 Y CA -2.417 55.650 58.100 -0.056 0.000 1.174 90 Y CB 0.949 39.380 38.460 -0.049 0.000 1.265 90 Y HN 0.106 nan 8.280 nan 0.000 0.622 91 P HA -0.149 nan 4.420 nan 0.000 0.223 91 P C 1.339 178.649 177.300 0.016 0.000 1.151 91 P CA 1.094 64.187 63.100 -0.011 0.000 0.787 91 P CB 0.695 32.390 31.700 -0.008 0.000 0.788 92 Q N 0.107 119.934 119.800 0.045 0.000 2.163 92 Q HA 0.034 4.363 4.340 -0.019 0.000 0.198 92 Q C 2.330 178.356 176.000 0.044 0.000 0.954 92 Q CA 1.319 57.149 55.803 0.045 0.000 0.851 92 Q CB -0.992 27.780 28.738 0.057 0.000 0.928 92 Q HN 0.060 nan 8.270 nan 0.000 0.459 93 S N 0.020 115.763 115.700 0.071 0.000 2.399 93 S HA -0.130 4.329 4.470 -0.019 0.000 0.231 93 S C 1.782 176.410 174.600 0.047 0.000 1.022 93 S CA 0.955 59.196 58.200 0.068 0.000 0.983 93 S CB -0.305 62.944 63.200 0.081 0.000 0.803 93 S HN 0.547 nan 8.310 nan 0.000 0.480 94 A N 1.062 123.887 122.820 0.007 0.000 1.929 94 A HA 0.309 4.618 4.320 -0.019 0.000 0.216 94 A C 2.255 179.828 177.584 -0.018 0.000 1.176 94 A CA 1.363 53.371 52.037 -0.050 0.000 0.628 94 A CB -0.733 18.197 19.000 -0.117 0.000 0.816 94 A HN 0.495 nan 8.150 nan 0.000 0.444 95 A N -0.143 122.670 122.820 -0.012 0.000 1.975 95 A HA 0.118 4.427 4.320 -0.019 0.000 0.215 95 A C 2.038 179.588 177.584 -0.057 0.000 1.170 95 A CA 1.010 53.036 52.037 -0.017 0.000 0.656 95 A CB -0.455 18.539 19.000 -0.009 0.000 0.821 95 A HN 0.450 nan 8.150 nan 0.000 0.449 96 I N 0.138 120.656 120.570 -0.087 0.000 2.179 96 I HA -0.268 3.891 4.170 -0.019 0.000 0.242 96 I C 2.343 178.396 176.117 -0.106 0.000 1.088 96 I CA 2.078 63.237 61.300 -0.235 0.000 1.357 96 I CB -0.613 37.261 38.000 -0.210 0.000 1.051 96 I HN 0.447 nan 8.210 nan 0.000 0.409 97 D N 1.482 121.925 120.400 0.071 0.000 2.116 97 D HA -0.220 4.408 4.640 -0.019 0.000 0.193 97 D C 2.239 178.669 176.300 0.215 0.000 0.998 97 D CA 1.568 55.716 54.000 0.246 0.000 0.836 97 D CB -0.127 40.888 40.800 0.359 0.000 0.951 97 D HN 0.258 nan 8.370 nan 0.000 0.449 98 L N -0.463 120.829 121.223 0.115 0.000 2.131 98 L HA -0.074 4.254 4.340 -0.019 0.000 0.210 98 L C 2.755 179.660 176.870 0.058 0.000 1.092 98 L CA 0.978 55.878 54.840 0.100 0.000 0.759 98 L CB -0.384 41.712 42.059 0.060 0.000 0.903 98 L HN 0.096 nan 8.230 nan 0.000 0.435 99 R N -1.202 119.294 120.500 -0.007 0.000 2.148 99 R HA -0.106 4.223 4.340 -0.019 0.000 0.227 99 R C 2.387 178.699 176.300 0.020 0.000 1.103 99 R CA 1.191 57.273 56.100 -0.030 0.000 0.983 99 R CB -0.337 29.871 30.300 -0.152 0.000 0.874 99 R HN 0.401 nan 8.270 nan 0.000 0.451 100 C N -0.455 118.868 119.300 0.038 0.000 2.476 100 C HA -0.024 4.425 4.460 -0.019 0.000 0.278 100 C C 2.619 177.519 174.990 -0.149 0.000 1.274 100 C CA 0.274 59.306 59.018 0.024 0.000 1.713 100 C CB -0.522 27.198 27.740 -0.033 0.000 2.039 100 C HN 0.268 nan 8.230 nan 0.000 0.484 101 V N 2.087 121.990 119.914 -0.019 0.000 2.252 101 V HA -0.258 3.851 4.120 -0.019 0.000 0.249 101 V C 2.250 178.313 176.094 -0.052 0.000 1.056 101 V CA 2.290 64.605 62.300 0.025 0.000 1.022 101 V CB -0.793 31.164 31.823 0.223 0.000 0.641 101 V HN 0.514 nan 8.190 nan 0.000 0.445 102 N N -0.119 118.569 118.700 -0.020 0.000 2.037 102 N HA -0.231 4.498 4.740 -0.019 0.000 0.196 102 N C 1.782 177.218 175.510 -0.124 0.000 1.034 102 N CA 2.059 55.079 53.050 -0.049 0.000 0.861 102 N CB -0.460 38.015 38.487 -0.020 0.000 1.039 102 N HN 0.439 nan 8.380 nan 0.000 0.427 103 M N -0.134 119.382 119.600 -0.140 0.000 2.159 103 M HA -0.102 4.367 4.480 -0.019 0.000 0.263 103 M C 1.943 177.990 176.300 -0.422 0.000 1.063 103 M CA 0.966 56.120 55.300 -0.243 0.000 1.110 103 M CB -0.027 32.446 32.600 -0.212 0.000 1.374 103 M HN -0.058 nan 8.290 nan 0.000 0.411 104 V N -0.163 119.468 119.914 -0.471 0.000 2.591 104 V HA -0.135 3.973 4.120 -0.019 0.000 0.249 104 V C 2.536 178.198 176.094 -0.719 0.000 1.053 104 V CA 1.646 63.497 62.300 -0.749 0.000 1.068 104 V CB -0.988 30.347 31.823 -0.814 0.000 0.689 104 V HN 0.473 nan 8.190 nan 0.000 0.462 105 A N 0.360 122.969 122.820 -0.351 0.000 1.877 105 A HA -0.294 4.015 4.320 -0.019 0.000 0.216 105 A C 2.042 179.517 177.584 -0.182 0.000 1.186 105 A CA 2.175 54.114 52.037 -0.162 0.000 0.620 105 A CB -0.722 18.221 19.000 -0.095 0.000 0.822 105 A HN 0.566 nan 8.150 nan 0.000 0.443 106 D N -0.571 119.690 120.400 -0.231 0.000 2.123 106 D HA -0.163 4.465 4.640 -0.019 0.000 0.196 106 D C 1.732 177.831 176.300 -0.335 0.000 0.992 106 D CA 1.340 55.203 54.000 -0.228 0.000 0.833 106 D CB -0.218 40.462 40.800 -0.201 0.000 0.954 106 D HN 0.283 nan 8.370 nan 0.000 0.455 107 L N -0.607 120.356 121.223 -0.433 0.000 2.131 107 L HA -0.057 4.272 4.340 -0.019 0.000 0.210 107 L C 1.054 177.710 176.870 -0.357 0.000 1.092 107 L CA 1.111 55.658 54.840 -0.488 0.000 0.759 107 L CB -0.196 41.481 42.059 -0.637 0.000 0.903 107 L HN 0.212 nan 8.230 nan 0.000 0.435 108 W N -0.589 120.544 121.300 -0.279 0.000 3.239 108 W HA 0.250 4.899 4.660 -0.019 0.000 0.368 108 W C 0.567 177.042 176.519 -0.074 0.000 1.154 108 W CA -0.285 56.902 57.345 -0.263 0.000 1.860 108 W CB -0.913 28.448 29.460 -0.164 0.000 1.094 108 W HN 0.333 nan 8.180 nan 0.000 0.643 109 H N -1.437 117.691 119.070 0.097 0.000 2.992 109 H HA -0.154 4.391 4.556 -0.018 0.000 0.266 109 H C 1.011 176.398 175.328 0.098 0.000 1.200 109 H CA 0.886 56.956 56.048 0.038 0.000 1.135 109 H CB -1.790 27.941 29.762 -0.052 0.000 1.282 109 H HN 0.093 nan 8.280 nan 0.000 0.351 110 A N 1.503 124.433 122.820 0.183 0.000 2.584 110 A HA 0.241 4.550 4.320 -0.019 0.000 0.239 110 A C -1.561 175.974 177.584 -0.083 0.000 1.043 110 A CA -0.469 51.466 52.037 -0.171 0.000 0.756 110 A CB 0.100 18.883 19.000 -0.362 0.000 0.963 110 A HN 0.049 nan 8.150 nan 0.000 0.511 111 P HA 0.216 nan 4.420 nan 0.000 0.264 111 P C 0.148 177.420 177.300 -0.047 0.000 1.193 111 P CA 0.712 63.787 63.100 -0.042 0.000 0.763 111 P CB 0.494 32.171 31.700 -0.037 0.000 0.810 112 A N 5.859 128.663 122.820 -0.027 0.000 2.600 112 A HA 0.087 4.395 4.320 -0.019 0.000 0.244 112 A C -1.698 175.872 177.584 -0.023 0.000 1.016 112 A CA -0.444 51.578 52.037 -0.024 0.000 0.778 112 A CB -1.393 17.598 19.000 -0.014 0.000 0.920 112 A HN 0.397 nan 8.150 nan 0.000 0.513 113 P HA 0.258 nan 4.420 nan 0.000 0.276 113 P C 0.237 177.532 177.300 -0.008 0.000 1.235 113 P CA -0.400 62.691 63.100 -0.015 0.000 0.772 113 P CB 0.815 32.510 31.700 -0.008 0.000 0.871 114 K N 2.146 122.542 120.400 -0.006 0.000 2.103 114 K HA -0.166 4.142 4.320 -0.019 0.000 0.207 114 K C 1.295 177.895 176.600 -0.001 0.000 1.048 114 K CA 1.734 58.019 56.287 -0.004 0.000 0.930 114 K CB -0.303 32.195 32.500 -0.004 0.000 0.716 114 K HN 0.503 nan 8.250 nan 0.000 0.444 115 N N -1.153 117.549 118.700 0.003 0.000 2.205 115 N HA 0.100 4.829 4.740 -0.019 0.000 0.201 115 N C 0.973 176.488 175.510 0.009 0.000 1.128 115 N CA 0.714 53.768 53.050 0.006 0.000 0.867 115 N CB 1.079 39.571 38.487 0.008 0.000 0.996 115 N HN 0.279 nan 8.380 nan 0.000 0.503 116 G N -0.558 108.247 108.800 0.007 0.000 2.218 116 G HA2 -0.235 3.714 3.960 -0.019 0.000 0.216 116 G HA3 -0.235 3.714 3.960 -0.019 0.000 0.216 116 G C -0.337 174.572 174.900 0.014 0.000 0.994 116 G CA 0.007 45.112 45.100 0.009 0.000 0.637 116 G HN 0.542 nan 8.290 nan 0.000 0.505 117 Q N 0.897 120.709 119.800 0.020 0.000 2.325 117 Q HA 0.801 5.129 4.340 -0.019 0.000 0.270 117 Q C 0.235 176.257 176.000 0.036 0.000 1.020 117 Q CA 0.363 56.186 55.803 0.033 0.000 0.785 117 Q CB 1.417 30.183 28.738 0.046 0.000 1.259 117 Q HN 1.052 nan 8.270 nan 0.000 0.452 118 A N 2.774 125.617 122.820 0.039 0.000 2.406 118 A HA 0.478 4.786 4.320 -0.019 0.000 0.243 118 A C -0.547 177.099 177.584 0.103 0.000 1.082 118 A CA -0.410 51.653 52.037 0.044 0.000 0.786 118 A CB 0.525 19.539 19.000 0.023 0.000 1.029 118 A HN 0.573 nan 8.150 nan 0.000 0.495 119 V N 1.578 121.567 119.914 0.125 0.000 2.385 119 V HA 0.649 4.758 4.120 -0.019 0.000 0.269 119 V C 0.794 177.132 176.094 0.405 0.000 1.043 119 V CA 0.916 63.349 62.300 0.222 0.000 0.906 119 V CB 0.027 31.961 31.823 0.185 0.000 0.995 119 V HN 1.528 nan 8.190 nan 0.000 0.467 120 G N 3.019 112.108 108.800 0.482 0.000 2.316 120 G HA2 0.511 4.459 3.960 -0.019 0.000 0.296 120 G HA3 0.511 4.459 3.960 -0.019 0.000 0.296 120 G C -1.078 174.146 174.900 0.540 0.000 1.399 120 G CA -0.042 45.422 45.100 0.608 0.000 0.833 120 G HN 0.709 nan 8.290 nan 0.000 0.565 121 T N -0.325 114.559 114.554 0.549 0.000 2.932 121 T HA 0.488 4.826 4.350 -0.019 0.000 0.318 121 T C -0.623 174.295 174.700 0.363 0.000 1.265 121 T CA -0.640 61.749 62.100 0.482 0.000 1.036 121 T CB 1.538 70.691 68.868 0.474 0.000 1.209 121 T HN 0.763 nan 8.240 nan 0.000 0.484 122 N N 1.815 120.647 118.700 0.218 0.000 2.479 122 N HA 0.290 5.019 4.740 -0.019 0.000 0.257 122 N C -0.027 175.199 175.510 -0.474 0.000 1.232 122 N CA 0.456 53.239 53.050 -0.444 0.000 0.920 122 N CB 0.871 38.960 38.487 -0.663 0.000 1.105 122 N HN 0.829 nan 8.380 nan 0.000 0.444 123 T N -0.102 114.088 114.554 -0.606 0.000 2.742 123 T HA 0.373 4.712 4.350 -0.019 0.000 0.282 123 T C 1.432 175.842 174.700 -0.483 0.000 1.025 123 T CA -0.822 61.003 62.100 -0.459 0.000 1.020 123 T CB 0.735 69.448 68.868 -0.258 0.000 1.317 123 T HN 0.246 nan 8.240 nan 0.000 0.538 124 I N 0.696 121.079 120.570 -0.312 0.000 2.500 124 I HA 0.289 4.447 4.170 -0.019 0.000 0.252 124 I C 1.423 177.487 176.117 -0.088 0.000 1.142 124 I CA 1.334 62.510 61.300 -0.207 0.000 1.451 124 I CB -0.946 36.978 38.000 -0.126 0.000 1.093 124 I HN 1.007 nan 8.210 nan 0.000 0.430 125 G N -1.560 107.180 108.800 -0.100 0.000 2.488 125 G HA2 0.218 4.167 3.960 -0.019 0.000 0.301 125 G HA3 0.218 4.167 3.960 -0.019 0.000 0.301 125 G C 0.169 175.024 174.900 -0.076 0.000 1.339 125 G CA 0.054 45.136 45.100 -0.030 0.000 0.803 125 G HN -0.172 nan 8.290 nan 0.000 0.482 126 S N -0.560 115.116 115.700 -0.040 0.000 2.382 126 S HA -0.088 4.371 4.470 -0.019 0.000 0.228 126 S C 2.679 177.229 174.600 -0.083 0.000 1.027 126 S CA 2.020 60.203 58.200 -0.028 0.000 0.991 126 S CB -0.321 62.883 63.200 0.007 0.000 0.823 126 S HN 0.572 nan 8.310 nan 0.000 0.469 127 S N 0.907 116.562 115.700 -0.076 0.000 2.404 127 S HA -0.248 4.211 4.470 -0.019 0.000 0.230 127 S C 1.888 176.417 174.600 -0.118 0.000 1.046 127 S CA 1.838 59.971 58.200 -0.112 0.000 1.135 127 S CB -0.559 62.619 63.200 -0.037 0.000 1.056 127 S HN 0.660 nan 8.310 nan 0.000 0.426 128 E N 0.694 120.850 120.200 -0.073 0.000 2.049 128 E HA -0.235 4.104 4.350 -0.019 0.000 0.198 128 E C 2.199 178.727 176.600 -0.120 0.000 1.007 128 E CA 1.199 57.555 56.400 -0.074 0.000 0.809 128 E CB -0.369 29.282 29.700 -0.082 0.000 0.749 128 E HN 0.457 nan 8.360 nan 0.000 0.450 129 A N 0.642 123.395 122.820 -0.112 0.000 1.896 129 A HA -0.311 3.998 4.320 -0.019 0.000 0.220 129 A C 2.549 180.034 177.584 -0.165 0.000 1.206 129 A CA 2.020 54.002 52.037 -0.091 0.000 0.647 129 A CB -1.273 17.717 19.000 -0.016 0.000 0.828 129 A HN 0.591 nan 8.150 nan 0.000 0.455 130 C N -0.596 118.538 119.300 -0.276 0.000 2.440 130 C HA -0.090 4.359 4.460 -0.019 0.000 0.278 130 C C 2.981 177.542 174.990 -0.714 0.000 1.295 130 C CA 1.270 59.946 59.018 -0.570 0.000 1.738 130 C CB -1.170 25.934 27.740 -1.061 0.000 1.987 130 C HN 0.642 nan 8.230 nan 0.000 0.492 131 M N 0.432 119.737 119.600 -0.493 0.000 2.099 131 M HA -0.081 4.388 4.480 -0.019 0.000 0.262 131 M C 2.218 178.335 176.300 -0.305 0.000 1.067 131 M CA 1.702 56.775 55.300 -0.378 0.000 1.124 131 M CB -1.173 31.366 32.600 -0.103 0.000 1.353 131 M HN 0.333 nan 8.290 nan 0.000 0.410 132 L N 0.615 121.710 121.223 -0.212 0.000 1.997 132 L HA -0.205 4.123 4.340 -0.019 0.000 0.216 132 L C 2.823 179.844 176.870 0.252 0.000 1.074 132 L CA 1.760 56.537 54.840 -0.105 0.000 0.763 132 L CB -1.606 40.342 42.059 -0.186 0.000 0.890 132 L HN 0.452 nan 8.230 nan 0.000 0.434 133 G N -0.871 107.930 108.800 0.002 0.000 2.450 133 G HA2 -0.183 3.765 3.960 -0.019 0.000 0.220 133 G HA3 -0.183 3.765 3.960 -0.019 0.000 0.220 133 G C 1.492 176.351 174.900 -0.067 0.000 1.130 133 G CA 0.821 45.868 45.100 -0.089 0.000 0.760 133 G HN 0.534 nan 8.290 nan 0.000 0.557 134 G N 0.070 108.715 108.800 -0.258 0.000 2.492 134 G HA2 0.020 3.969 3.960 -0.019 0.000 0.214 134 G HA3 0.020 3.969 3.960 -0.019 0.000 0.214 134 G C 1.832 176.843 174.900 0.185 0.000 1.147 134 G CA 0.505 45.394 45.100 -0.353 0.000 0.809 134 G HN 0.373 nan 8.290 nan 0.000 0.533 135 M N 0.931 120.627 119.600 0.161 0.000 2.067 135 M HA -0.003 4.466 4.480 -0.019 0.000 0.260 135 M C 3.105 179.655 176.300 0.416 0.000 1.069 135 M CA 1.411 56.878 55.300 0.278 0.000 1.117 135 M CB -0.378 32.318 32.600 0.160 0.000 1.334 135 M HN 0.301 nan 8.290 nan 0.000 0.407 136 A N 0.534 123.590 122.820 0.392 0.000 1.881 136 A HA -0.288 4.021 4.320 -0.019 0.000 0.219 136 A C 2.171 179.978 177.584 0.371 0.000 1.215 136 A CA 2.308 54.557 52.037 0.354 0.000 0.648 136 A CB -0.912 18.474 19.000 0.643 0.000 0.832 136 A HN 0.504 nan 8.150 nan 0.000 0.455 137 M N -1.200 118.608 119.600 0.345 0.000 2.080 137 M HA -0.214 4.255 4.480 -0.019 0.000 0.260 137 M C 2.386 178.889 176.300 0.340 0.000 1.068 137 M CA 2.330 57.806 55.300 0.293 0.000 1.109 137 M CB -0.345 32.367 32.600 0.187 0.000 1.342 137 M HN 0.597 nan 8.290 nan 0.000 0.405 138 K N -0.277 120.358 120.400 0.391 0.000 2.032 138 K HA -0.225 4.083 4.320 -0.019 0.000 0.209 138 K C 1.999 178.855 176.600 0.428 0.000 1.048 138 K CA 1.513 58.039 56.287 0.399 0.000 0.927 138 K CB -0.229 32.518 32.500 0.411 0.000 0.712 138 K HN 0.459 nan 8.250 nan 0.000 0.441 139 W N 1.470 122.906 121.300 0.226 0.000 2.379 139 W HA -0.109 4.540 4.660 -0.018 0.000 0.307 139 W C 2.188 178.797 176.519 0.151 0.000 1.200 139 W CA 0.972 58.414 57.345 0.162 0.000 1.297 139 W CB -0.170 29.333 29.460 0.073 0.000 1.140 139 W HN 0.198 nan 8.180 nan 0.000 0.507 140 R N -0.812 119.914 120.500 0.376 0.000 2.096 140 R HA -0.259 4.070 4.340 -0.019 0.000 0.240 140 R C 1.955 178.400 176.300 0.241 0.000 1.139 140 R CA 2.350 58.606 56.100 0.260 0.000 0.952 140 R CB -1.286 29.164 30.300 0.250 0.000 0.854 140 R HN 0.245 nan 8.270 nan 0.000 0.436 141 W N 1.609 122.964 121.300 0.092 0.000 2.352 141 W HA -0.188 4.461 4.660 -0.019 0.000 0.322 141 W C 2.339 178.863 176.519 0.009 0.000 1.208 141 W CA 1.242 58.619 57.345 0.054 0.000 1.286 141 W CB -0.424 29.075 29.460 0.065 0.000 1.167 141 W HN -0.104 nan 8.180 nan 0.000 0.469 142 R N 0.649 121.166 120.500 0.029 0.000 2.206 142 R HA -0.299 4.030 4.340 -0.019 0.000 0.240 142 R C 2.231 178.341 176.300 -0.317 0.000 1.117 142 R CA 2.797 58.712 56.100 -0.308 0.000 0.915 142 R CB -1.126 29.020 30.300 -0.256 0.000 0.888 142 R HN 0.276 nan 8.270 nan 0.000 0.432 143 K N -0.199 120.110 120.400 -0.151 0.000 2.089 143 K HA -0.210 4.098 4.320 -0.019 0.000 0.210 143 K C 2.263 178.784 176.600 -0.131 0.000 1.048 143 K CA 1.627 57.854 56.287 -0.099 0.000 0.926 143 K CB -0.248 32.251 32.500 -0.002 0.000 0.714 143 K HN 0.182 nan 8.250 nan 0.000 0.448 144 R N -0.006 120.409 120.500 -0.142 0.000 2.152 144 R HA -0.037 4.292 4.340 -0.019 0.000 0.232 144 R C 2.206 178.381 176.300 -0.208 0.000 1.117 144 R CA 1.153 57.172 56.100 -0.135 0.000 0.981 144 R CB 0.106 30.352 30.300 -0.089 0.000 0.870 144 R HN 0.161 nan 8.270 nan 0.000 0.451 145 M N -0.814 118.572 119.600 -0.357 0.000 2.357 145 M HA -0.021 4.448 4.480 -0.019 0.000 0.266 145 M C 1.616 177.768 176.300 -0.247 0.000 1.095 145 M CA 1.273 56.352 55.300 -0.369 0.000 1.156 145 M CB -0.291 31.917 32.600 -0.654 0.000 1.365 145 M HN 0.114 nan 8.290 nan 0.000 0.447 146 E N 0.873 120.937 120.200 -0.227 0.000 2.106 146 E HA -0.090 4.248 4.350 -0.019 0.000 0.192 146 E C 2.127 178.664 176.600 -0.105 0.000 0.984 146 E CA 1.123 57.434 56.400 -0.148 0.000 0.806 146 E CB -0.018 29.604 29.700 -0.129 0.000 0.750 146 E HN 0.447 nan 8.360 nan 0.000 0.458 147 A N 1.563 124.322 122.820 -0.101 0.000 1.865 147 A HA -0.190 4.119 4.320 -0.019 0.000 0.217 147 A C 2.380 179.922 177.584 -0.069 0.000 1.191 147 A CA 1.898 53.892 52.037 -0.071 0.000 0.623 147 A CB -0.765 18.198 19.000 -0.063 0.000 0.826 147 A HN 0.306 nan 8.150 nan 0.000 0.444 148 A N -1.602 121.166 122.820 -0.086 0.000 2.172 148 A HA 0.347 4.655 4.320 -0.019 0.000 0.216 148 A C 1.887 179.429 177.584 -0.069 0.000 1.154 148 A CA 1.392 53.384 52.037 -0.074 0.000 0.701 148 A CB -1.265 17.685 19.000 -0.084 0.000 0.789 148 A HN 2.096 nan 8.150 nan 0.000 0.465 149 G N -0.454 108.299 108.800 -0.079 0.000 2.295 149 G HA2 -0.268 3.680 3.960 -0.019 0.000 0.287 149 G HA3 -0.268 3.680 3.960 -0.019 0.000 0.287 149 G C 0.002 174.863 174.900 -0.066 0.000 1.055 149 G CA 0.765 45.825 45.100 -0.066 0.000 0.922 149 G HN 0.646 nan 8.290 nan 0.000 0.503 150 K N -0.192 120.152 120.400 -0.092 0.000 2.221 150 K HA 0.549 4.857 4.320 -0.019 0.000 0.243 150 K C -2.575 173.966 176.600 -0.098 0.000 0.968 150 K CA -2.145 54.094 56.287 -0.081 0.000 0.846 150 K CB 1.669 34.118 32.500 -0.084 0.000 1.141 150 K HN -0.028 nan 8.250 nan 0.000 0.434 151 P HA 0.037 nan 4.420 nan 0.000 0.276 151 P C 0.024 177.291 177.300 -0.055 0.000 1.230 151 P CA -0.155 62.922 63.100 -0.039 0.000 0.776 151 P CB 0.600 32.306 31.700 0.010 0.000 0.888 152 T N -2.910 111.597 114.554 -0.077 0.000 3.145 152 T HA 0.018 4.357 4.350 -0.019 0.000 0.255 152 T C 0.638 175.446 174.700 0.179 0.000 1.039 152 T CA -0.135 61.913 62.100 -0.086 0.000 0.928 152 T CB -0.425 68.310 68.868 -0.223 0.000 1.029 152 T HN 0.430 nan 8.240 nan 0.000 0.554 153 D N 1.162 121.647 120.400 0.142 0.000 2.342 153 D HA 0.033 4.662 4.640 -0.019 0.000 0.221 153 D C 0.434 176.818 176.300 0.141 0.000 1.101 153 D CA -0.369 53.706 54.000 0.126 0.000 0.837 153 D CB 0.163 41.003 40.800 0.067 0.000 0.938 153 D HN 0.362 nan 8.370 nan 0.000 0.508 154 K N 1.619 122.142 120.400 0.206 0.000 3.278 154 K HA 0.254 4.563 4.320 -0.019 0.000 0.200 154 K C -2.668 173.985 176.600 0.088 0.000 1.107 154 K CA -1.177 55.192 56.287 0.137 0.000 0.923 154 K CB 1.632 34.203 32.500 0.119 0.000 0.787 154 K HN 0.157 nan 8.250 nan 0.000 0.481 155 P HA 0.044 nan 4.420 nan 0.000 0.274 155 P C -0.988 176.160 177.300 -0.253 0.000 1.231 155 P CA -0.193 62.663 63.100 -0.407 0.000 0.790 155 P CB 0.696 32.075 31.700 -0.534 0.000 0.951 156 N N 1.071 119.580 118.700 -0.319 0.000 2.357 156 N HA 0.557 5.286 4.740 -0.019 0.000 0.284 156 N C -1.564 173.847 175.510 -0.166 0.000 1.236 156 N CA -0.951 52.002 53.050 -0.161 0.000 0.774 156 N CB 1.202 39.633 38.487 -0.093 0.000 1.534 156 N HN 0.210 nan 8.380 nan 0.000 0.478 157 L N 1.217 122.396 121.223 -0.073 0.000 2.381 157 L HA 0.697 5.026 4.340 -0.019 0.000 0.268 157 L C -1.542 175.275 176.870 -0.089 0.000 0.997 157 L CA -0.874 53.924 54.840 -0.070 0.000 0.818 157 L CB 1.873 43.951 42.059 0.032 0.000 1.310 157 L HN 0.605 nan 8.230 nan 0.000 0.416 158 V N 4.326 124.162 119.914 -0.130 0.000 2.483 158 V HA 0.668 4.776 4.120 -0.019 0.000 0.297 158 V C -0.026 175.972 176.094 -0.161 0.000 1.027 158 V CA -0.382 61.844 62.300 -0.124 0.000 0.855 158 V CB 1.603 33.352 31.823 -0.124 0.000 0.995 158 V HN 1.029 nan 8.190 nan 0.000 0.424 159 C N 2.344 121.558 119.300 -0.143 0.000 3.284 159 C HA 0.978 5.427 4.460 -0.019 0.000 0.348 159 C C 0.577 175.513 174.990 -0.091 0.000 1.448 159 C CA -0.083 58.830 59.018 -0.175 0.000 1.223 159 C CB 1.204 28.763 27.740 -0.302 0.000 1.588 159 C HN 0.985 nan 8.230 nan 0.000 0.451 160 G N -0.323 108.438 108.800 -0.065 0.000 2.695 160 G HA2 0.734 4.683 3.960 -0.019 0.000 0.213 160 G HA3 0.734 4.683 3.960 -0.019 0.000 0.213 160 G C -2.554 172.386 174.900 0.066 0.000 1.406 160 G CA -0.872 44.244 45.100 0.028 0.000 1.049 160 G HN 0.820 nan 8.290 nan 0.000 0.573 161 P HA 0.134 nan 4.420 nan 0.000 0.259 161 P C 0.462 177.925 177.300 0.272 0.000 1.635 161 P CA -0.077 63.187 63.100 0.272 0.000 1.199 161 P CB -0.183 31.738 31.700 0.368 0.000 1.850 162 V N 0.531 120.544 119.914 0.165 0.000 3.133 162 V HA 0.248 4.357 4.120 -0.019 0.000 0.305 162 V C 0.711 176.933 176.094 0.213 0.000 1.084 162 V CA -0.786 61.580 62.300 0.110 0.000 1.089 162 V CB 0.367 32.199 31.823 0.014 0.000 1.073 162 V HN 0.289 nan 8.190 nan 0.000 0.477 163 Q N 0.672 120.583 119.800 0.186 0.000 2.394 163 Q HA 0.225 4.553 4.340 -0.019 0.000 0.248 163 Q C 1.070 177.217 176.000 0.245 0.000 0.992 163 Q CA 0.040 55.934 55.803 0.151 0.000 0.888 163 Q CB 1.257 30.018 28.738 0.039 0.000 1.257 163 Q HN 0.932 nan 8.270 nan 0.000 0.462 164 I N 2.560 123.295 120.570 0.275 0.000 2.300 164 I HA -0.396 3.763 4.170 -0.019 0.000 0.252 164 I C 2.287 178.492 176.117 0.146 0.000 1.119 164 I CA 1.803 63.264 61.300 0.269 0.000 1.384 164 I CB -0.054 37.936 38.000 -0.016 0.000 1.062 164 I HN 0.903 nan 8.210 nan 0.000 0.426 165 C N -0.324 118.990 119.300 0.023 0.000 2.403 165 C HA -0.211 4.238 4.460 -0.019 0.000 0.279 165 C C 2.329 177.218 174.990 -0.168 0.000 1.269 165 C CA 0.381 59.332 59.018 -0.112 0.000 1.774 165 C CB -2.144 25.454 27.740 -0.237 0.000 1.993 165 C HN 0.718 nan 8.230 nan 0.000 0.496 166 W N 0.066 121.364 121.300 -0.003 0.000 2.467 166 W HA 0.037 4.686 4.660 -0.018 0.000 0.275 166 W C 2.918 179.433 176.519 -0.007 0.000 1.239 166 W CA 1.162 58.497 57.345 -0.016 0.000 1.266 166 W CB -0.593 28.793 29.460 -0.123 0.000 1.112 166 W HN 0.458 nan 8.180 nan 0.000 0.576 167 H N 0.573 119.783 119.070 0.234 0.000 2.353 167 H HA -0.095 4.450 4.556 -0.019 0.000 0.300 167 H C 1.858 177.162 175.328 -0.040 0.000 1.090 167 H CA 1.566 57.678 56.048 0.107 0.000 1.327 167 H CB -0.335 29.465 29.762 0.063 0.000 1.383 167 H HN 0.237 nan 8.280 nan 0.000 0.508 168 K N 0.214 120.590 120.400 -0.039 0.000 1.985 168 K HA -0.152 4.157 4.320 -0.019 0.000 0.210 168 K C 2.131 178.469 176.600 -0.438 0.000 1.047 168 K CA 1.399 57.378 56.287 -0.514 0.000 0.932 168 K CB -0.481 31.786 32.500 -0.389 0.000 0.716 168 K HN 0.067 nan 8.250 nan 0.000 0.439 169 F N 1.984 121.883 119.950 -0.083 0.000 2.063 169 F HA -0.368 4.148 4.527 -0.019 0.000 0.298 169 F C 2.183 178.179 175.800 0.325 0.000 1.105 169 F CA 1.919 60.082 58.000 0.271 0.000 1.215 169 F CB -0.665 38.394 39.000 0.097 0.000 0.972 169 F HN 0.062 nan 8.300 nan 0.000 0.483 170 A N 0.131 123.051 122.820 0.167 0.000 1.883 170 A HA -0.249 4.060 4.320 -0.019 0.000 0.217 170 A C 2.207 179.770 177.584 -0.035 0.000 1.186 170 A CA 2.106 54.175 52.037 0.054 0.000 0.624 170 A CB -0.899 18.215 19.000 0.190 0.000 0.822 170 A HN 0.475 nan 8.150 nan 0.000 0.444 171 R N -1.048 119.401 120.500 -0.084 0.000 2.075 171 R HA -0.146 4.183 4.340 -0.019 0.000 0.230 171 R C 1.958 178.253 176.300 -0.008 0.000 1.140 171 R CA 2.112 58.164 56.100 -0.080 0.000 0.928 171 R CB -1.065 29.136 30.300 -0.166 0.000 0.834 171 R HN 0.552 nan 8.270 nan 0.000 0.429 172 Y N -1.201 119.038 120.300 -0.102 0.000 2.193 172 Y HA -0.217 4.321 4.550 -0.019 0.000 0.285 172 Y C 1.472 177.115 175.900 -0.427 0.000 1.166 172 Y CA 0.473 58.366 58.100 -0.345 0.000 1.181 172 Y CB -0.504 37.594 38.460 -0.604 0.000 0.976 172 Y HN 0.272 nan 8.280 nan 0.000 0.520 173 W N 0.581 121.831 121.300 -0.083 0.000 2.926 173 W HA 0.187 4.835 4.660 -0.019 0.000 0.419 173 W C -0.322 176.118 176.519 -0.133 0.000 0.993 173 W CA -0.283 56.972 57.345 -0.149 0.000 2.025 173 W CB -0.073 29.166 29.460 -0.368 0.000 1.152 173 W HN 0.103 nan 8.180 nan 0.000 0.659 174 D N 0.654 121.084 120.400 0.050 0.000 2.701 174 D HA -0.161 4.468 4.640 -0.019 0.000 0.235 174 D C -0.170 176.148 176.300 0.029 0.000 1.155 174 D CA 0.850 54.874 54.000 0.040 0.000 0.649 174 D CB -1.568 39.264 40.800 0.054 0.000 1.050 174 D HN -0.118 nan 8.370 nan 0.000 0.425 175 V N 0.351 120.262 119.914 -0.004 0.000 2.483 175 V HA 0.193 4.302 4.120 -0.019 0.000 0.295 175 V C 0.689 176.793 176.094 0.016 0.000 1.035 175 V CA -0.768 61.529 62.300 -0.006 0.000 0.896 175 V CB 2.208 34.031 31.823 0.000 0.000 0.986 175 V HN 0.091 nan 8.190 nan 0.000 0.447 176 E N 3.265 123.468 120.200 0.006 0.000 2.289 176 E HA 0.250 4.589 4.350 -0.019 0.000 0.278 176 E C -1.145 175.474 176.600 0.031 0.000 1.032 176 E CA -0.733 55.679 56.400 0.019 0.000 0.854 176 E CB 1.298 31.002 29.700 0.007 0.000 1.046 176 E HN 0.477 nan 8.360 nan 0.000 0.409 177 L N 5.694 126.951 121.223 0.057 0.000 2.278 177 L HA 0.227 4.556 4.340 -0.019 0.000 0.287 177 L C -0.268 176.625 176.870 0.038 0.000 1.072 177 L CA 0.148 55.028 54.840 0.067 0.000 0.819 177 L CB 0.480 42.607 42.059 0.114 0.000 1.176 177 L HN 0.479 nan 8.230 nan 0.000 0.435 178 R N 4.311 124.814 120.500 0.006 0.000 2.755 178 R HA 0.213 4.542 4.340 -0.019 0.000 0.268 178 R C -0.489 175.805 176.300 -0.011 0.000 1.295 178 R CA -0.229 55.868 56.100 -0.005 0.000 1.379 178 R CB 0.358 30.643 30.300 -0.026 0.000 1.170 178 R HN 0.571 nan 8.270 nan 0.000 0.584 179 E N 2.964 123.175 120.200 0.019 0.000 2.152 179 E HA 0.079 4.418 4.350 -0.019 0.000 0.285 179 E C -0.458 176.155 176.600 0.021 0.000 1.043 179 E CA -0.734 55.680 56.400 0.023 0.000 0.839 179 E CB 0.607 30.356 29.700 0.081 0.000 1.069 179 E HN 0.302 nan 8.360 nan 0.000 0.399 180 I N 8.659 129.233 120.570 0.006 0.000 2.664 180 I HA 0.012 4.171 4.170 -0.019 0.000 0.284 180 I C -1.787 174.341 176.117 0.018 0.000 1.154 180 I CA -1.205 60.099 61.300 0.007 0.000 1.402 180 I CB 0.209 38.211 38.000 0.003 0.000 1.395 180 I HN 0.470 nan 8.210 nan 0.000 0.545 181 P HA 0.107 nan 4.420 nan 0.000 0.272 181 P C -0.392 176.898 177.300 -0.017 0.000 1.230 181 P CA -0.398 62.706 63.100 0.006 0.000 0.788 181 P CB 0.679 32.379 31.700 -0.000 0.000 0.949 182 M N 1.483 121.063 119.600 -0.033 0.000 2.247 182 M HA 0.367 4.836 4.480 -0.019 0.000 0.326 182 M C 0.827 177.081 176.300 -0.077 0.000 1.134 182 M CA 0.189 55.440 55.300 -0.083 0.000 1.136 182 M CB 0.764 33.306 32.600 -0.096 0.000 1.454 182 M HN 0.455 nan 8.290 nan 0.000 0.467 183 R N 0.666 121.105 120.500 -0.102 0.000 2.709 183 R HA 0.527 4.856 4.340 -0.019 0.000 0.270 183 R C -3.293 172.959 176.300 -0.080 0.000 1.038 183 R CA -1.648 54.408 56.100 -0.073 0.000 0.872 183 R CB 0.274 30.547 30.300 -0.046 0.000 1.259 183 R HN 0.225 nan 8.270 nan 0.000 0.473 184 P HA 0.069 nan 4.420 nan 0.000 0.266 184 P C 0.340 177.616 177.300 -0.039 0.000 1.195 184 P CA 1.323 64.395 63.100 -0.048 0.000 0.768 184 P CB 0.616 32.297 31.700 -0.031 0.000 0.838 185 G N 1.970 110.751 108.800 -0.032 0.000 2.422 185 G HA2 -0.280 3.668 3.960 -0.019 0.000 0.301 185 G HA3 -0.280 3.668 3.960 -0.019 0.000 0.301 185 G C 0.148 175.043 174.900 -0.009 0.000 0.981 185 G CA 0.790 45.887 45.100 -0.006 0.000 0.994 185 G HN 0.719 nan 8.290 nan 0.000 0.514 186 Q N -1.483 118.280 119.800 -0.061 0.000 4.218 186 Q HA 0.266 4.595 4.340 -0.019 0.000 0.143 186 Q C 0.737 176.622 176.000 -0.191 0.000 0.803 186 Q CA -0.458 55.310 55.803 -0.059 0.000 0.824 186 Q CB -0.473 28.252 28.738 -0.021 0.000 1.548 186 Q HN 0.255 nan 8.270 nan 0.000 0.439 187 L N 1.186 122.125 121.223 -0.474 0.000 2.592 187 L HA 0.398 4.727 4.340 -0.019 0.000 0.227 187 L C -0.547 175.710 176.870 -1.022 0.000 1.127 187 L CA 0.447 54.768 54.840 -0.866 0.000 0.884 187 L CB 0.234 41.553 42.059 -1.233 0.000 1.065 187 L HN 0.258 nan 8.230 nan 0.000 0.457 188 F N -1.324 118.658 119.950 0.053 0.000 2.603 188 F HA 0.366 4.882 4.527 -0.019 0.000 0.317 188 F C 0.234 176.055 175.800 0.034 0.000 1.066 188 F CA -1.407 56.622 58.000 0.047 0.000 0.941 188 F CB 1.361 40.393 39.000 0.054 0.000 1.291 188 F HN -0.286 nan 8.300 nan 0.000 0.472 189 M N 4.399 124.131 119.600 0.220 0.000 2.522 189 M HA 0.122 4.590 4.480 -0.019 0.000 0.333 189 M C -0.436 175.930 176.300 0.110 0.000 1.632 189 M CA -0.056 55.309 55.300 0.107 0.000 1.293 189 M CB -0.472 32.159 32.600 0.051 0.000 1.857 189 M HN 0.641 nan 8.290 nan 0.000 0.456 190 D N 5.630 126.086 120.400 0.094 0.000 2.348 190 D HA 0.293 4.921 4.640 -0.019 0.000 0.249 190 D C -2.333 173.992 176.300 0.042 0.000 1.110 190 D CA -1.580 52.471 54.000 0.085 0.000 0.967 190 D CB 0.379 41.230 40.800 0.085 0.000 1.139 190 D HN 0.264 nan 8.370 nan 0.000 0.466 191 P HA -0.224 nan 4.420 nan 0.000 0.214 191 P C 1.494 178.792 177.300 -0.003 0.000 1.169 191 P CA 1.488 64.597 63.100 0.015 0.000 0.908 191 P CB 0.090 31.807 31.700 0.029 0.000 0.791 192 K N -0.301 120.105 120.400 0.011 0.000 2.015 192 K HA -0.209 4.100 4.320 -0.019 0.000 0.216 192 K C 2.268 178.862 176.600 -0.011 0.000 1.052 192 K CA 1.885 58.175 56.287 0.006 0.000 0.937 192 K CB -0.343 32.167 32.500 0.017 0.000 0.719 192 K HN -0.018 nan 8.250 nan 0.000 0.446 193 R N 0.105 120.601 120.500 -0.006 0.000 2.092 193 R HA -0.044 4.284 4.340 -0.019 0.000 0.231 193 R C 2.393 178.667 176.300 -0.043 0.000 1.119 193 R CA 1.333 57.423 56.100 -0.016 0.000 0.970 193 R CB -0.196 30.102 30.300 -0.003 0.000 0.864 193 R HN 0.311 nan 8.270 nan 0.000 0.440 194 M N 0.601 120.169 119.600 -0.053 0.000 2.115 194 M HA -0.242 4.227 4.480 -0.019 0.000 0.258 194 M C 1.674 177.874 176.300 -0.166 0.000 1.071 194 M CA 1.814 57.056 55.300 -0.097 0.000 1.100 194 M CB -0.112 32.433 32.600 -0.093 0.000 1.292 194 M HN 0.075 nan 8.290 nan 0.000 0.415 195 I N 0.923 121.381 120.570 -0.187 0.000 2.121 195 I HA -0.371 3.788 4.170 -0.019 0.000 0.243 195 I C 2.225 178.204 176.117 -0.230 0.000 1.047 195 I CA 2.013 63.135 61.300 -0.297 0.000 1.308 195 I CB -1.718 36.189 38.000 -0.155 0.000 1.015 195 I HN 0.468 nan 8.210 nan 0.000 0.410 196 E N 0.146 120.285 120.200 -0.102 0.000 2.130 196 E HA -0.212 4.127 4.350 -0.019 0.000 0.196 196 E C 2.158 178.729 176.600 -0.049 0.000 0.998 196 E CA 1.575 57.947 56.400 -0.046 0.000 0.806 196 E CB -0.143 29.546 29.700 -0.019 0.000 0.738 196 E HN 0.560 nan 8.360 nan 0.000 0.459 197 A N -0.117 122.656 122.820 -0.077 0.000 2.119 197 A HA -0.022 4.287 4.320 -0.019 0.000 0.216 197 A C 0.907 178.444 177.584 -0.078 0.000 1.152 197 A CA 0.121 52.121 52.037 -0.063 0.000 0.708 197 A CB -0.071 18.891 19.000 -0.063 0.000 0.805 197 A HN 0.245 nan 8.150 nan 0.000 0.460 198 C N 1.721 120.931 119.300 -0.151 0.000 2.527 198 C HA 0.569 5.018 4.460 -0.019 0.000 0.396 198 C C 0.136 175.143 174.990 0.029 0.000 1.289 198 C CA -0.367 58.551 59.018 -0.166 0.000 2.047 198 C CB -0.135 27.301 27.740 -0.507 0.000 2.568 198 C HN 0.757 nan 8.230 nan 0.000 0.573 199 D N 0.824 121.293 120.400 0.116 0.000 2.895 199 D HA 0.242 4.871 4.640 -0.019 0.000 0.320 199 D C -0.048 176.390 176.300 0.231 0.000 1.249 199 D CA -0.656 53.473 54.000 0.215 0.000 0.997 199 D CB 0.098 40.983 40.800 0.143 0.000 1.430 199 D HN 0.354 nan 8.370 nan 0.000 0.558 200 E N -0.711 119.621 120.200 0.220 0.000 2.516 200 E HA 0.085 4.423 4.350 -0.019 0.000 0.199 200 E C 0.365 177.213 176.600 0.413 0.000 1.069 200 E CA 0.450 57.006 56.400 0.260 0.000 0.876 200 E CB -0.397 29.408 29.700 0.175 0.000 0.843 200 E HN 0.241 nan 8.360 nan 0.000 0.530 201 N N 0.076 118.962 118.700 0.309 0.000 2.230 201 N HA 0.027 4.756 4.740 -0.019 0.000 0.202 201 N C -0.532 174.872 175.510 -0.177 0.000 1.119 201 N CA 0.186 53.410 53.050 0.292 0.000 0.851 201 N CB 0.743 39.349 38.487 0.199 0.000 0.990 201 N HN -0.022 nan 8.380 nan 0.000 0.497 202 T N 2.090 116.597 114.554 -0.079 0.000 2.727 202 T HA 0.179 4.518 4.350 -0.019 0.000 0.295 202 T C 1.981 176.478 174.700 -0.337 0.000 0.915 202 T CA -0.378 61.597 62.100 -0.209 0.000 1.066 202 T CB 0.508 69.329 68.868 -0.079 0.000 0.891 202 T HN 0.197 nan 8.240 nan 0.000 0.516 203 I N 1.300 121.529 120.570 -0.568 0.000 2.315 203 I HA 0.299 4.458 4.170 -0.019 0.000 0.248 203 I C 1.031 177.104 176.117 -0.074 0.000 1.117 203 I CA 0.426 61.472 61.300 -0.422 0.000 1.404 203 I CB -0.148 37.663 38.000 -0.315 0.000 1.071 203 I HN 0.624 nan 8.210 nan 0.000 0.419 204 G N 0.041 108.785 108.800 -0.093 0.000 2.451 204 G HA2 0.494 4.443 3.960 -0.019 0.000 0.292 204 G HA3 0.494 4.443 3.960 -0.019 0.000 0.292 204 G C -1.799 173.036 174.900 -0.110 0.000 1.427 204 G CA -0.436 44.632 45.100 -0.054 0.000 0.792 204 G HN -0.078 nan 8.290 nan 0.000 0.498 205 V N 0.054 119.901 119.914 -0.111 0.000 2.459 205 V HA 0.583 4.692 4.120 -0.019 0.000 0.295 205 V C -0.223 175.757 176.094 -0.191 0.000 1.029 205 V CA -0.627 61.581 62.300 -0.153 0.000 0.874 205 V CB 1.682 33.426 31.823 -0.133 0.000 0.985 205 V HN 0.622 nan 8.190 nan 0.000 0.438 206 V N 7.820 127.563 119.914 -0.285 0.000 2.293 206 V HA 0.366 4.475 4.120 -0.019 0.000 0.275 206 V C -2.325 173.597 176.094 -0.286 0.000 1.021 206 V CA -1.661 60.414 62.300 -0.375 0.000 0.815 206 V CB 1.441 32.783 31.823 -0.801 0.000 1.025 206 V HN 0.744 nan 8.190 nan 0.000 0.448 207 P HA 0.351 nan 4.420 nan 0.000 0.282 207 P C -0.339 176.886 177.300 -0.124 0.000 1.249 207 P CA -0.301 62.718 63.100 -0.134 0.000 0.806 207 P CB 0.928 32.568 31.700 -0.100 0.000 0.984 208 T N 3.201 117.709 114.554 -0.077 0.000 2.781 208 T HA 0.260 4.599 4.350 -0.019 0.000 0.305 208 T C -0.402 174.300 174.700 0.003 0.000 1.001 208 T CA -0.016 62.058 62.100 -0.042 0.000 0.950 208 T CB -0.528 68.317 68.868 -0.037 0.000 0.955 208 T HN 0.152 nan 8.240 nan 0.000 0.471 209 F N 3.935 123.760 119.950 -0.208 0.000 2.566 209 F HA 0.491 5.006 4.527 -0.019 0.000 0.349 209 F C 1.023 176.784 175.800 -0.064 0.000 1.245 209 F CA -0.688 57.160 58.000 -0.253 0.000 1.169 209 F CB -0.643 38.039 39.000 -0.530 0.000 1.470 209 F HN 0.847 nan 8.300 nan 0.000 0.634 210 G N 3.879 112.606 108.800 -0.122 0.000 3.035 210 G HA2 -0.032 3.917 3.960 -0.019 0.000 0.674 210 G HA3 -0.032 3.917 3.960 -0.019 0.000 0.674 210 G C -1.186 173.628 174.900 -0.144 0.000 1.159 210 G CA -0.674 44.276 45.100 -0.250 0.000 1.098 210 G HN 0.542 nan 8.290 nan 0.000 0.473 211 V N 2.747 122.577 119.914 -0.141 0.000 2.686 211 V HA 0.350 4.459 4.120 -0.019 0.000 0.295 211 V C 1.933 177.975 176.094 -0.086 0.000 1.055 211 V CA 0.687 62.945 62.300 -0.071 0.000 1.050 211 V CB 1.172 33.047 31.823 0.088 0.000 0.984 211 V HN 0.855 nan 8.190 nan 0.000 0.482 212 T N 2.803 117.167 114.554 -0.316 0.000 2.777 212 T HA -0.146 4.193 4.350 -0.019 0.000 0.266 212 T C 1.525 176.131 174.700 -0.157 0.000 1.040 212 T CA 1.889 63.771 62.100 -0.363 0.000 1.141 212 T CB -0.337 68.104 68.868 -0.712 0.000 0.868 212 T HN 0.682 nan 8.240 nan 0.000 0.444 213 Y N 2.043 122.424 120.300 0.134 0.000 2.200 213 Y HA -0.058 4.481 4.550 -0.019 0.000 0.290 213 Y C 3.028 179.101 175.900 0.287 0.000 1.137 213 Y CA 1.115 59.322 58.100 0.179 0.000 1.163 213 Y CB -1.202 37.353 38.460 0.157 0.000 0.988 213 Y HN 0.419 nan 8.280 nan 0.000 0.518 214 T N -6.064 108.693 114.554 0.338 0.000 2.987 214 T HA 0.502 4.841 4.350 -0.019 0.000 0.248 214 T C 1.750 176.544 174.700 0.157 0.000 0.997 214 T CA 0.612 62.873 62.100 0.270 0.000 1.013 214 T CB 0.363 69.427 68.868 0.328 0.000 1.077 214 T HN 0.408 nan 8.240 nan 0.000 0.483 215 G N 1.686 110.541 108.800 0.091 0.000 2.211 215 G HA2 -0.161 3.788 3.960 -0.019 0.000 0.201 215 G HA3 -0.161 3.788 3.960 -0.019 0.000 0.201 215 G C -0.162 174.597 174.900 -0.235 0.000 0.997 215 G CA -0.270 44.808 45.100 -0.037 0.000 0.652 215 G HN 0.605 nan 8.290 nan 0.000 0.500 216 N N 0.281 118.844 118.700 -0.228 0.000 2.503 216 N HA 0.446 5.175 4.740 -0.019 0.000 0.267 216 N C -0.451 174.686 175.510 -0.621 0.000 1.214 216 N CA 0.018 52.786 53.050 -0.470 0.000 0.959 216 N CB 0.487 38.641 38.487 -0.556 0.000 1.142 216 N HN 0.122 nan 8.380 nan 0.000 0.455 217 Y N 0.662 120.545 120.300 -0.695 0.000 2.309 217 Y HA 0.114 4.653 4.550 -0.019 0.000 0.327 217 Y C 0.989 176.359 175.900 -0.882 0.000 1.172 217 Y CA -0.194 57.377 58.100 -0.881 0.000 1.280 217 Y CB 0.483 38.179 38.460 -1.272 0.000 1.234 217 Y HN 0.316 nan 8.280 nan 0.000 0.512 218 E N 2.778 122.765 120.200 -0.355 0.000 2.227 218 E HA 0.242 4.580 4.350 -0.019 0.000 0.282 218 E C -1.358 175.115 176.600 -0.212 0.000 1.015 218 E CA -0.483 55.766 56.400 -0.252 0.000 0.823 218 E CB 0.655 30.307 29.700 -0.080 0.000 1.081 218 E HN 0.331 nan 8.360 nan 0.000 0.396 219 F N 4.244 124.235 119.950 0.068 0.000 2.413 219 F HA 0.206 4.722 4.527 -0.019 0.000 0.359 219 F C -1.491 174.311 175.800 0.002 0.000 1.122 219 F CA -2.171 55.865 58.000 0.061 0.000 1.160 219 F CB 0.914 39.945 39.000 0.051 0.000 1.146 219 F HN 0.419 nan 8.300 nan 0.000 0.514 220 P HA -0.216 nan 4.420 nan 0.000 0.218 220 P C 1.684 179.023 177.300 0.064 0.000 1.149 220 P CA 1.049 64.157 63.100 0.014 0.000 0.817 220 P CB 0.210 31.851 31.700 -0.100 0.000 0.785 221 Q N 0.117 119.955 119.800 0.063 0.000 1.998 221 Q HA -0.186 4.143 4.340 -0.019 0.000 0.209 221 Q C -0.657 175.387 176.000 0.073 0.000 1.002 221 Q CA 3.193 59.016 55.803 0.032 0.000 0.858 221 Q CB -1.848 26.888 28.738 -0.004 0.000 0.932 221 Q HN 0.188 nan 8.270 nan 0.000 0.416 222 P HA -0.145 nan 4.420 nan 0.000 0.215 222 P C 0.889 178.233 177.300 0.073 0.000 1.153 222 P CA 1.299 64.439 63.100 0.067 0.000 0.853 222 P CB -0.117 31.625 31.700 0.070 0.000 0.788 223 L N -1.707 119.561 121.223 0.074 0.000 2.131 223 L HA -0.214 4.115 4.340 -0.019 0.000 0.210 223 L C 2.691 179.587 176.870 0.042 0.000 1.092 223 L CA 1.394 56.257 54.840 0.039 0.000 0.759 223 L CB -1.223 40.846 42.059 0.016 0.000 0.903 223 L HN 0.178 nan 8.230 nan 0.000 0.435 224 H N 0.557 119.619 119.070 -0.014 0.000 2.395 224 H HA -0.137 4.408 4.556 -0.019 0.000 0.299 224 H C 1.633 176.962 175.328 0.002 0.000 1.070 224 H CA 1.515 57.553 56.048 -0.016 0.000 1.356 224 H CB 0.230 29.971 29.762 -0.035 0.000 1.401 224 H HN 0.330 nan 8.280 nan 0.000 0.524 225 D N 0.582 121.092 120.400 0.183 0.000 2.097 225 D HA -0.096 4.533 4.640 -0.019 0.000 0.195 225 D C 2.275 178.623 176.300 0.079 0.000 0.989 225 D CA 1.259 55.335 54.000 0.126 0.000 0.827 225 D CB -0.478 40.370 40.800 0.079 0.000 0.966 225 D HN 0.420 nan 8.370 nan 0.000 0.456 226 A N 1.009 123.863 122.820 0.056 0.000 1.917 226 A HA -0.191 4.118 4.320 -0.019 0.000 0.219 226 A C 2.438 180.058 177.584 0.061 0.000 1.182 226 A CA 1.218 53.282 52.037 0.044 0.000 0.633 226 A CB -0.896 18.109 19.000 0.008 0.000 0.819 226 A HN 0.226 nan 8.150 nan 0.000 0.448 227 L N -0.921 120.309 121.223 0.011 0.000 2.056 227 L HA -0.173 4.155 4.340 -0.019 0.000 0.207 227 L C 2.225 179.143 176.870 0.081 0.000 1.078 227 L CA 1.389 56.244 54.840 0.025 0.000 0.749 227 L CB -0.671 41.322 42.059 -0.110 0.000 0.901 227 L HN 0.296 nan 8.230 nan 0.000 0.433 228 D N 0.242 120.658 120.400 0.027 0.000 2.104 228 D HA -0.219 4.410 4.640 -0.019 0.000 0.194 228 D C 2.144 178.489 176.300 0.076 0.000 0.994 228 D CA 1.283 55.316 54.000 0.055 0.000 0.830 228 D CB -0.033 40.818 40.800 0.085 0.000 0.959 228 D HN 0.133 nan 8.370 nan 0.000 0.452 229 K N -0.646 119.808 120.400 0.091 0.000 2.103 229 K HA -0.149 4.159 4.320 -0.019 0.000 0.207 229 K C 2.043 178.712 176.600 0.115 0.000 1.048 229 K CA 0.675 57.015 56.287 0.088 0.000 0.930 229 K CB -0.264 32.287 32.500 0.086 0.000 0.716 229 K HN 0.049 nan 8.250 nan 0.000 0.444 230 F N 1.790 121.738 119.950 -0.003 0.000 2.216 230 F HA -0.180 4.336 4.527 -0.019 0.000 0.300 230 F C 2.344 178.145 175.800 0.001 0.000 1.085 230 F CA 1.496 59.495 58.000 -0.001 0.000 1.326 230 F CB -0.076 38.920 39.000 -0.007 0.000 1.027 230 F HN 0.129 nan 8.300 nan 0.000 0.497 231 Q N -0.198 119.606 119.800 0.007 0.000 2.123 231 Q HA -0.102 4.227 4.340 -0.019 0.000 0.199 231 Q C 2.349 178.291 176.000 -0.096 0.000 0.966 231 Q CA 1.125 56.881 55.803 -0.078 0.000 0.845 231 Q CB -0.245 28.495 28.738 0.004 0.000 0.907 231 Q HN 0.454 nan 8.270 nan 0.000 0.439 232 A N 1.161 123.952 122.820 -0.049 0.000 1.902 232 A HA -0.222 4.087 4.320 -0.019 0.000 0.217 232 A C 1.567 179.106 177.584 -0.074 0.000 1.181 232 A CA 1.874 53.885 52.037 -0.043 0.000 0.623 232 A CB -0.458 18.534 19.000 -0.012 0.000 0.818 232 A HN 0.432 nan 8.150 nan 0.000 0.443 233 D N -0.701 119.635 120.400 -0.108 0.000 2.091 233 D HA -0.089 4.540 4.640 -0.019 0.000 0.199 233 D C 2.232 178.422 176.300 -0.182 0.000 0.980 233 D CA 2.334 56.260 54.000 -0.123 0.000 0.831 233 D CB -0.707 40.031 40.800 -0.104 0.000 0.987 233 D HN 0.608 nan 8.370 nan 0.000 0.460 234 T N -3.660 110.694 114.554 -0.332 0.000 3.037 234 T HA 0.346 4.685 4.350 -0.019 0.000 0.252 234 T C 1.728 176.289 174.700 -0.230 0.000 1.073 234 T CA 0.871 62.767 62.100 -0.340 0.000 1.091 234 T CB 0.674 69.170 68.868 -0.620 0.000 0.935 234 T HN 0.249 nan 8.240 nan 0.000 0.488 235 G N 1.777 110.454 108.800 -0.206 0.000 2.179 235 G HA2 -0.212 3.737 3.960 -0.019 0.000 0.260 235 G HA3 -0.212 3.737 3.960 -0.019 0.000 0.260 235 G C 0.027 174.871 174.900 -0.092 0.000 0.977 235 G CA 0.152 45.183 45.100 -0.115 0.000 0.641 235 G HN 0.697 nan 8.290 nan 0.000 0.533 236 I N 1.220 121.700 120.570 -0.151 0.000 2.416 236 I HA 0.328 4.487 4.170 -0.019 0.000 0.288 236 I C -0.233 175.919 176.117 0.057 0.000 1.051 236 I CA -0.483 60.804 61.300 -0.022 0.000 1.375 236 I CB 1.158 39.183 38.000 0.042 0.000 1.407 236 I HN -0.041 nan 8.210 nan 0.000 0.516 237 D N 8.074 128.530 120.400 0.093 0.000 2.454 237 D HA 0.432 5.061 4.640 -0.019 0.000 0.225 237 D C -0.532 175.848 176.300 0.132 0.000 1.081 237 D CA -0.249 53.809 54.000 0.096 0.000 0.864 237 D CB 0.702 41.541 40.800 0.065 0.000 1.040 237 D HN 0.306 nan 8.370 nan 0.000 0.517 238 I N 2.957 123.608 120.570 0.135 0.000 2.359 238 I HA 0.224 4.383 4.170 -0.019 0.000 0.294 238 I C 0.316 176.459 176.117 0.044 0.000 0.987 238 I CA -0.817 60.548 61.300 0.109 0.000 1.225 238 I CB 1.490 39.553 38.000 0.105 0.000 1.366 238 I HN 0.162 nan 8.210 nan 0.000 0.466 239 D N 6.351 126.787 120.400 0.060 0.000 2.332 239 D HA 0.543 5.172 4.640 -0.019 0.000 0.252 239 D C -0.360 175.949 176.300 0.016 0.000 1.050 239 D CA -0.229 53.802 54.000 0.052 0.000 0.970 239 D CB 1.835 42.703 40.800 0.113 0.000 1.141 239 D HN 0.290 nan 8.370 nan 0.000 0.485 240 M N 0.281 119.891 119.600 0.017 0.000 2.598 240 M HA 0.301 4.770 4.480 -0.019 0.000 0.317 240 M C -0.743 175.582 176.300 0.041 0.000 1.179 240 M CA -0.680 54.612 55.300 -0.013 0.000 0.936 240 M CB 2.319 34.887 32.600 -0.053 0.000 1.713 240 M HN 0.355 nan 8.290 nan 0.000 0.460 241 H N 2.053 121.061 119.070 -0.102 0.000 2.689 241 H HA 0.521 5.065 4.556 -0.019 0.000 0.346 241 H C -1.700 173.528 175.328 -0.166 0.000 1.037 241 H CA -0.723 55.262 56.048 -0.105 0.000 1.234 241 H CB 1.112 30.842 29.762 -0.052 0.000 1.572 241 H HN 0.526 nan 8.280 nan 0.000 0.524 242 I N 4.123 124.245 120.570 -0.746 0.000 2.315 242 I HA 0.095 4.254 4.170 -0.019 0.000 0.291 242 I C 0.195 175.993 176.117 -0.531 0.000 1.006 242 I CA -0.463 60.526 61.300 -0.519 0.000 1.265 242 I CB 1.052 38.795 38.000 -0.429 0.000 1.387 242 I HN 0.750 nan 8.210 nan 0.000 0.475 243 D N 6.543 126.842 120.400 -0.168 0.000 2.508 243 D HA 0.218 4.847 4.640 -0.019 0.000 0.224 243 D C 0.707 176.984 176.300 -0.037 0.000 1.171 243 D CA -0.149 53.877 54.000 0.043 0.000 1.006 243 D CB 0.617 41.538 40.800 0.202 0.000 1.073 243 D HN 0.622 nan 8.370 nan 0.000 0.513 244 A N 2.930 125.668 122.820 -0.137 0.000 2.648 244 A HA 0.427 4.736 4.320 -0.019 0.000 0.269 244 A C 1.936 179.500 177.584 -0.034 0.000 1.392 244 A CA 0.359 52.310 52.037 -0.143 0.000 1.019 244 A CB -0.378 18.396 19.000 -0.377 0.000 1.009 244 A HN 0.533 nan 8.150 nan 0.000 0.565 245 A N 0.401 123.238 122.820 0.028 0.000 1.940 245 A HA -0.221 4.088 4.320 -0.019 0.000 0.221 245 A C 2.349 180.040 177.584 0.179 0.000 1.190 245 A CA 2.744 54.832 52.037 0.084 0.000 0.647 245 A CB -0.431 18.581 19.000 0.019 0.000 0.821 245 A HN 1.028 nan 8.150 nan 0.000 0.457 246 S N -2.709 113.090 115.700 0.164 0.000 2.731 246 S HA 0.282 4.741 4.470 -0.019 0.000 0.244 246 S C 2.077 176.796 174.600 0.199 0.000 1.084 246 S CA 0.787 59.199 58.200 0.354 0.000 0.877 246 S CB -0.990 62.528 63.200 0.530 0.000 0.798 246 S HN 0.768 nan 8.310 nan 0.000 0.496 247 G N 2.067 110.858 108.800 -0.015 0.000 2.507 247 G HA2 -0.085 3.863 3.960 -0.019 0.000 0.221 247 G HA3 -0.085 3.863 3.960 -0.019 0.000 0.221 247 G C 1.384 176.181 174.900 -0.172 0.000 1.119 247 G CA 1.000 45.984 45.100 -0.194 0.000 0.751 247 G HN 0.666 nan 8.290 nan 0.000 0.574 248 G N -0.095 108.636 108.800 -0.116 0.000 2.462 248 G HA2 -0.074 3.875 3.960 -0.019 0.000 0.220 248 G HA3 -0.074 3.875 3.960 -0.019 0.000 0.220 248 G C 1.035 175.941 174.900 0.009 0.000 1.121 248 G CA 0.493 45.507 45.100 -0.145 0.000 0.758 248 G HN 0.402 nan 8.290 nan 0.000 0.559 249 F N -0.421 119.807 119.950 0.462 0.000 2.668 249 F HA 0.496 5.013 4.527 -0.017 0.000 0.301 249 F C 1.500 177.665 175.800 0.608 0.000 1.106 249 F CA -0.403 57.935 58.000 0.564 0.000 1.289 249 F CB 0.395 39.772 39.000 0.629 0.000 1.006 249 F HN -0.013 nan 8.300 nan 0.000 0.535 250 L N -0.877 120.621 121.223 0.457 0.000 2.630 250 L HA 0.283 4.612 4.340 -0.019 0.000 0.180 250 L C 2.551 179.621 176.870 0.334 0.000 1.221 250 L CA 0.861 55.942 54.840 0.403 0.000 0.853 250 L CB -1.022 41.135 42.059 0.163 0.000 1.172 250 L HN 0.009 nan 8.230 nan 0.000 0.508 251 A N 0.863 123.767 122.820 0.140 0.000 1.927 251 A HA -0.169 4.140 4.320 -0.019 0.000 0.220 251 A C -0.414 177.269 177.584 0.164 0.000 1.185 251 A CA 2.257 54.360 52.037 0.111 0.000 0.639 251 A CB -2.056 16.902 19.000 -0.070 0.000 0.820 251 A HN 0.294 nan 8.150 nan 0.000 0.451 252 P HA -0.080 nan 4.420 nan 0.000 0.225 252 P C 0.606 177.755 177.300 -0.253 0.000 1.148 252 P CA 0.925 63.973 63.100 -0.087 0.000 0.779 252 P CB -0.102 31.426 31.700 -0.287 0.000 0.780 253 F N -1.643 118.436 119.950 0.214 0.000 2.437 253 F HA 0.032 4.548 4.527 -0.018 0.000 0.288 253 F C 2.031 177.923 175.800 0.154 0.000 1.085 253 F CA 0.541 58.650 58.000 0.181 0.000 1.430 253 F CB -1.055 38.081 39.000 0.227 0.000 1.120 253 F HN -0.238 nan 8.300 nan 0.000 0.556 254 V N -3.128 116.972 119.914 0.311 0.000 3.645 254 V HA 0.648 4.757 4.120 -0.019 0.000 0.275 254 V C 0.589 176.735 176.094 0.087 0.000 1.356 254 V CA 0.408 62.815 62.300 0.180 0.000 1.051 254 V CB -0.060 31.850 31.823 0.146 0.000 0.828 254 V HN 0.103 nan 8.190 nan 0.000 0.441 255 A N 1.478 124.366 122.820 0.113 0.000 3.300 255 A HA 0.722 5.031 4.320 -0.019 0.000 0.300 255 A C -2.075 175.592 177.584 0.139 0.000 1.099 255 A CA -0.667 51.427 52.037 0.096 0.000 0.846 255 A CB 0.551 19.603 19.000 0.086 0.000 1.255 255 A HN 0.287 nan 8.150 nan 0.000 0.519 256 P HA 0.034 nan 4.420 nan 0.000 0.245 256 P C -0.045 177.321 177.300 0.109 0.000 1.212 256 P CA 0.909 64.092 63.100 0.138 0.000 0.774 256 P CB 0.184 31.950 31.700 0.110 0.000 0.999 257 D N -1.079 119.370 120.400 0.082 0.000 2.369 257 D HA 0.060 4.689 4.640 -0.019 0.000 0.211 257 D C 0.739 177.069 176.300 0.049 0.000 1.077 257 D CA -0.194 53.828 54.000 0.037 0.000 0.842 257 D CB -0.573 40.233 40.800 0.010 0.000 0.947 257 D HN 0.167 nan 8.370 nan 0.000 0.509 258 I N 1.722 122.368 120.570 0.127 0.000 2.587 258 I HA 0.030 4.188 4.170 -0.019 0.000 0.284 258 I C -0.219 176.026 176.117 0.214 0.000 1.134 258 I CA -0.356 61.057 61.300 0.189 0.000 1.410 258 I CB 0.878 39.057 38.000 0.298 0.000 1.392 258 I HN -0.176 nan 8.210 nan 0.000 0.545 259 V N 7.993 127.946 119.914 0.066 0.000 2.348 259 V HA 0.189 4.298 4.120 -0.019 0.000 0.270 259 V C 0.419 176.448 176.094 -0.109 0.000 1.037 259 V CA -0.206 62.033 62.300 -0.102 0.000 0.872 259 V CB 0.498 32.227 31.823 -0.157 0.000 1.002 259 V HN 1.001 nan 8.190 nan 0.000 0.464 260 W N 3.546 124.598 121.300 -0.413 0.000 1.868 260 W HA 0.197 4.845 4.660 -0.019 0.000 0.203 260 W C -0.078 176.046 176.519 -0.660 0.000 0.857 260 W CA 0.348 57.298 57.345 -0.657 0.000 0.992 260 W CB -0.154 28.538 29.460 -1.281 0.000 0.847 260 W HN 0.626 nan 8.180 nan 0.000 0.579 261 D N 1.172 120.692 120.400 -1.468 0.000 2.440 261 D HA 0.189 4.818 4.640 -0.019 0.000 0.282 261 D C 0.668 176.455 176.300 -0.856 0.000 1.189 261 D CA -0.307 52.750 54.000 -1.572 0.000 1.105 261 D CB -0.578 39.164 40.800 -1.763 0.000 1.173 261 D HN -0.203 nan 8.370 nan 0.000 0.577 262 F N -0.625 119.076 119.950 -0.415 0.000 2.805 262 F HA 0.238 4.753 4.527 -0.019 0.000 0.301 262 F C 2.217 177.904 175.800 -0.188 0.000 1.196 262 F CA 0.078 57.952 58.000 -0.210 0.000 1.439 262 F CB -0.374 38.573 39.000 -0.088 0.000 1.117 262 F HN 0.005 nan 8.300 nan 0.000 0.581 263 R N -0.137 120.258 120.500 -0.175 0.000 2.148 263 R HA 0.046 4.374 4.340 -0.019 0.000 0.223 263 R C 0.491 176.662 176.300 -0.216 0.000 1.088 263 R CA 0.420 56.387 56.100 -0.221 0.000 0.985 263 R CB -0.088 29.993 30.300 -0.366 0.000 0.880 263 R HN 0.210 nan 8.270 nan 0.000 0.451 264 L N 3.045 124.113 121.223 -0.259 0.000 2.315 264 L HA 0.129 4.458 4.340 -0.019 0.000 0.283 264 L C -1.437 175.406 176.870 -0.045 0.000 1.089 264 L CA -1.596 53.064 54.840 -0.300 0.000 0.833 264 L CB 0.976 42.841 42.059 -0.324 0.000 1.170 264 L HN -0.089 nan 8.230 nan 0.000 0.442 265 P HA -0.124 nan 4.420 nan 0.000 0.220 265 P C 1.205 178.636 177.300 0.218 0.000 1.148 265 P CA 1.148 64.334 63.100 0.143 0.000 0.803 265 P CB 0.155 31.925 31.700 0.117 0.000 0.782 266 R N -0.430 120.298 120.500 0.381 0.000 2.235 266 R HA 0.056 4.385 4.340 -0.019 0.000 0.213 266 R C 0.381 176.751 176.300 0.117 0.000 1.059 266 R CA 0.169 56.353 56.100 0.140 0.000 0.997 266 R CB -0.316 29.880 30.300 -0.174 0.000 0.884 266 R HN 0.071 nan 8.270 nan 0.000 0.462 267 V N 2.021 122.011 119.914 0.128 0.000 2.439 267 V HA 0.006 4.115 4.120 -0.019 0.000 0.271 267 V C 0.642 176.870 176.094 0.224 0.000 1.040 267 V CA 0.555 62.886 62.300 0.052 0.000 1.002 267 V CB 1.270 32.997 31.823 -0.161 0.000 1.000 267 V HN 0.048 nan 8.190 nan 0.000 0.477 268 K N 2.399 122.945 120.400 0.243 0.000 2.355 268 K HA 0.243 4.551 4.320 -0.019 0.000 0.198 268 K C 0.224 177.094 176.600 0.449 0.000 1.039 268 K CA 0.288 56.785 56.287 0.350 0.000 1.075 268 K CB 0.711 33.394 32.500 0.305 0.000 0.870 268 K HN 0.871 nan 8.250 nan 0.000 0.540 269 S N -0.888 115.018 115.700 0.344 0.000 2.578 269 S HA 0.516 4.975 4.470 -0.019 0.000 0.285 269 S C -0.978 173.506 174.600 -0.193 0.000 1.126 269 S CA -1.053 57.261 58.200 0.191 0.000 0.878 269 S CB 0.711 63.822 63.200 -0.149 0.000 1.091 269 S HN -0.022 nan 8.310 nan 0.000 0.450 270 I N 2.420 122.859 120.570 -0.218 0.000 2.545 270 I HA 0.692 4.851 4.170 -0.019 0.000 0.292 270 I C -0.059 175.897 176.117 -0.267 0.000 1.040 270 I CA -0.561 60.381 61.300 -0.597 0.000 1.068 270 I CB 2.417 39.840 38.000 -0.960 0.000 1.251 270 I HN 0.933 nan 8.210 nan 0.000 0.424 271 S N 4.588 120.132 115.700 -0.260 0.000 2.568 271 S HA 0.982 5.440 4.470 -0.019 0.000 0.293 271 S C -0.807 173.827 174.600 0.058 0.000 1.089 271 S CA -0.539 57.705 58.200 0.073 0.000 0.945 271 S CB 2.543 65.868 63.200 0.207 0.000 1.077 271 S HN 0.898 nan 8.310 nan 0.000 0.485 272 A N 1.129 124.117 122.820 0.279 0.000 2.602 272 A HA 0.806 5.115 4.320 -0.019 0.000 0.290 272 A C -0.818 176.978 177.584 0.352 0.000 1.114 272 A CA -0.855 51.362 52.037 0.300 0.000 0.683 272 A CB 1.241 20.455 19.000 0.357 0.000 1.281 272 A HN 0.880 nan 8.150 nan 0.000 0.416 273 S N 0.341 116.228 115.700 0.311 0.000 2.420 273 S HA 0.448 4.907 4.470 -0.019 0.000 0.313 273 S C 1.363 176.138 174.600 0.292 0.000 1.079 273 S CA 0.067 58.330 58.200 0.104 0.000 1.104 273 S CB 1.256 64.432 63.200 -0.041 0.000 0.969 273 S HN 1.294 nan 8.310 nan 0.000 0.471 274 G N 2.142 111.089 108.800 0.244 0.000 2.450 274 G HA2 -0.212 3.737 3.960 -0.019 0.000 0.220 274 G HA3 -0.212 3.737 3.960 -0.019 0.000 0.220 274 G C 0.939 175.901 174.900 0.104 0.000 1.130 274 G CA 0.577 45.826 45.100 0.248 0.000 0.760 274 G HN 0.932 nan 8.290 nan 0.000 0.557 275 H N -0.806 118.345 119.070 0.134 0.000 2.555 275 H HA 0.395 4.939 4.556 -0.019 0.000 0.283 275 H C 0.991 176.356 175.328 0.062 0.000 1.037 275 H CA -0.043 56.044 56.048 0.065 0.000 1.169 275 H CB 0.261 30.035 29.762 0.021 0.000 1.375 275 H HN 0.249 nan 8.280 nan 0.000 0.582 276 K N 0.386 120.933 120.400 0.245 0.000 4.623 276 K HA 0.160 4.469 4.320 -0.019 0.000 0.211 276 K C 0.673 177.270 176.600 -0.005 0.000 1.111 276 K CA -0.536 55.837 56.287 0.144 0.000 1.955 276 K CB -0.129 32.543 32.500 0.286 0.000 2.808 276 K HN 0.031 nan 8.250 nan 0.000 0.599 277 F N 1.820 121.979 119.950 0.348 0.000 2.802 277 F HA 0.068 4.584 4.527 -0.017 0.000 0.300 277 F C 1.940 177.956 175.800 0.360 0.000 1.168 277 F CA 0.525 58.729 58.000 0.340 0.000 1.433 277 F CB -0.349 38.862 39.000 0.351 0.000 1.115 277 F HN 0.494 nan 8.300 nan 0.000 0.582 278 G N -0.199 108.804 108.800 0.337 0.000 2.509 278 G HA2 -0.103 3.846 3.960 -0.019 0.000 0.218 278 G HA3 -0.103 3.846 3.960 -0.019 0.000 0.218 278 G C 1.216 176.147 174.900 0.053 0.000 1.124 278 G CA 0.702 45.690 45.100 -0.186 0.000 0.776 278 G HN 0.483 nan 8.290 nan 0.000 0.547 279 L N -2.343 118.938 121.223 0.096 0.000 4.937 279 L HA -0.195 4.133 4.340 -0.019 0.000 0.422 279 L C 1.265 178.179 176.870 0.073 0.000 1.059 279 L CA -0.054 54.825 54.840 0.064 0.000 1.111 279 L CB -2.346 39.708 42.059 -0.009 0.000 2.033 279 L HN 0.374 nan 8.230 nan 0.000 0.708 280 A N 0.763 123.625 122.820 0.070 0.000 2.371 280 A HA 0.642 4.950 4.320 -0.019 0.000 0.257 280 A C -1.675 175.964 177.584 0.092 0.000 1.089 280 A CA -0.796 51.285 52.037 0.072 0.000 0.794 280 A CB 0.069 19.113 19.000 0.074 0.000 1.029 280 A HN 0.108 nan 8.150 nan 0.000 0.488 281 P HA 0.151 nan 4.420 nan 0.000 0.272 281 P C -0.160 177.165 177.300 0.042 0.000 1.230 281 P CA -0.245 62.867 63.100 0.021 0.000 0.788 281 P CB 0.374 32.048 31.700 -0.044 0.000 0.949 282 L N 0.879 122.089 121.223 -0.020 0.000 2.667 282 L HA -0.029 4.300 4.340 -0.019 0.000 0.296 282 L C 1.602 178.457 176.870 -0.026 0.000 1.252 282 L CA 1.660 56.438 54.840 -0.104 0.000 0.891 282 L CB -1.137 40.821 42.059 -0.167 0.000 1.141 282 L HN 0.929 nan 8.230 nan 0.000 0.501 283 G N 2.038 110.887 108.800 0.081 0.000 2.173 283 G HA2 -0.194 3.755 3.960 -0.019 0.000 0.174 283 G HA3 -0.194 3.755 3.960 -0.019 0.000 0.174 283 G C -0.422 174.497 174.900 0.032 0.000 1.025 283 G CA -0.294 44.842 45.100 0.059 0.000 0.706 283 G HN 0.768 nan 8.290 nan 0.000 0.499 284 C N 0.574 119.959 119.300 0.141 0.000 2.481 284 C HA 0.924 5.373 4.460 -0.019 0.000 0.324 284 C C 0.708 175.422 174.990 -0.461 0.000 1.170 284 C CA 0.713 59.588 59.018 -0.237 0.000 1.361 284 C CB 0.669 28.325 27.740 -0.140 0.000 1.977 284 C HN 1.402 nan 8.230 nan 0.000 0.459 285 G N 3.186 111.612 108.800 -0.623 0.000 2.798 285 G HA2 0.840 4.789 3.960 -0.019 0.000 0.286 285 G HA3 0.840 4.789 3.960 -0.019 0.000 0.286 285 G C -2.197 172.233 174.900 -0.784 0.000 1.389 285 G CA -0.612 44.193 45.100 -0.493 0.000 0.894 285 G HN 0.734 nan 8.290 nan 0.000 0.488 286 W N -0.815 120.569 121.300 0.140 0.000 3.439 286 W HA 0.535 5.183 4.660 -0.020 0.000 0.323 286 W C -0.955 175.688 176.519 0.207 0.000 1.174 286 W CA -0.803 56.663 57.345 0.202 0.000 1.224 286 W CB 2.207 31.848 29.460 0.301 0.000 1.348 286 W HN 0.396 nan 8.180 nan 0.000 0.498 287 V N 5.922 126.043 119.914 0.344 0.000 2.540 287 V HA 0.654 4.763 4.120 -0.019 0.000 0.302 287 V C -0.952 175.232 176.094 0.149 0.000 1.035 287 V CA -0.869 61.514 62.300 0.139 0.000 0.873 287 V CB 1.107 32.828 31.823 -0.170 0.000 0.992 287 V HN 0.427 nan 8.190 nan 0.000 0.428 288 I N 6.365 127.050 120.570 0.193 0.000 2.465 288 I HA 0.437 4.596 4.170 -0.019 0.000 0.291 288 I C -0.522 175.676 176.117 0.135 0.000 1.014 288 I CA -0.538 60.933 61.300 0.286 0.000 1.093 288 I CB 1.855 40.169 38.000 0.524 0.000 1.267 288 I HN 0.595 nan 8.210 nan 0.000 0.431 289 W N 5.081 126.504 121.300 0.206 0.000 2.469 289 W HA 0.322 4.971 4.660 -0.019 0.000 0.320 289 W C 1.519 177.920 176.519 -0.196 0.000 1.086 289 W CA -0.549 56.866 57.345 0.117 0.000 1.211 289 W CB 1.701 31.240 29.460 0.132 0.000 1.298 289 W HN 0.707 nan 8.180 nan 0.000 0.525 290 R N 1.352 121.817 120.500 -0.060 0.000 2.159 290 R HA -0.268 4.060 4.340 -0.019 0.000 0.252 290 R C -0.157 176.060 176.300 -0.139 0.000 1.144 290 R CA 2.660 58.585 56.100 -0.292 0.000 0.961 290 R CB -0.074 30.249 30.300 0.039 0.000 0.877 290 R HN 0.627 nan 8.270 nan 0.000 0.444 291 D N -3.912 116.503 120.400 0.025 0.000 2.769 291 D HA 0.025 4.654 4.640 -0.019 0.000 0.309 291 D C -0.044 176.279 176.300 0.039 0.000 1.315 291 D CA -0.612 53.400 54.000 0.020 0.000 0.780 291 D CB 0.012 40.812 40.800 -0.000 0.000 1.312 291 D HN -0.131 nan 8.370 nan 0.000 0.437 292 E N 0.398 120.602 120.200 0.006 0.000 2.108 292 E HA -0.244 4.094 4.350 -0.019 0.000 0.203 292 E C 1.385 177.957 176.600 -0.046 0.000 1.022 292 E CA 1.953 58.338 56.400 -0.026 0.000 0.823 292 E CB -0.127 29.559 29.700 -0.024 0.000 0.744 292 E HN 0.655 nan 8.360 nan 0.000 0.456 293 E N 0.366 120.557 120.200 -0.015 0.000 2.204 293 E HA -0.067 4.271 4.350 -0.019 0.000 0.194 293 E C 1.965 178.567 176.600 0.004 0.000 0.989 293 E CA 0.716 57.111 56.400 -0.009 0.000 0.824 293 E CB -0.091 29.617 29.700 0.013 0.000 0.756 293 E HN 0.222 nan 8.360 nan 0.000 0.477 294 A N 1.082 123.928 122.820 0.043 0.000 2.019 294 A HA -0.076 4.233 4.320 -0.019 0.000 0.219 294 A C 1.199 178.744 177.584 -0.064 0.000 1.164 294 A CA 0.551 52.661 52.037 0.120 0.000 0.644 294 A CB -0.069 19.119 19.000 0.314 0.000 0.805 294 A HN 0.178 nan 8.150 nan 0.000 0.449 295 L N 1.026 122.072 121.223 -0.296 0.000 2.283 295 L HA 0.476 4.805 4.340 -0.019 0.000 0.281 295 L C -2.771 173.847 176.870 -0.420 0.000 1.033 295 L CA -2.622 51.849 54.840 -0.616 0.000 0.848 295 L CB 1.036 42.553 42.059 -0.902 0.000 1.226 295 L HN -0.132 nan 8.230 nan 0.000 0.429 296 P HA 0.043 nan 4.420 nan 0.000 0.261 296 P C 0.196 177.278 177.300 -0.364 0.000 1.183 296 P CA -0.037 62.910 63.100 -0.255 0.000 0.761 296 P CB 0.550 32.160 31.700 -0.150 0.000 0.785 297 Q N 2.385 122.035 119.800 -0.251 0.000 2.248 297 Q HA -0.214 4.115 4.340 -0.019 0.000 0.208 297 Q C 1.149 176.954 176.000 -0.326 0.000 0.984 297 Q CA 1.774 57.423 55.803 -0.256 0.000 0.875 297 Q CB -0.274 28.368 28.738 -0.160 0.000 0.910 297 Q HN 0.559 nan 8.270 nan 0.000 0.433 298 E N -0.432 119.575 120.200 -0.321 0.000 2.418 298 E HA -0.033 4.306 4.350 -0.019 0.000 0.197 298 E C 1.668 177.914 176.600 -0.591 0.000 1.026 298 E CA 0.318 56.501 56.400 -0.362 0.000 0.862 298 E CB -0.010 29.591 29.700 -0.165 0.000 0.799 298 E HN 0.309 nan 8.360 nan 0.000 0.518 299 L N -0.297 120.495 121.223 -0.718 0.000 2.307 299 L HA 0.098 4.427 4.340 -0.019 0.000 0.211 299 L C 0.347 176.858 176.870 -0.598 0.000 1.099 299 L CA -0.031 54.324 54.840 -0.810 0.000 0.816 299 L CB 0.301 41.562 42.059 -1.330 0.000 0.952 299 L HN -0.076 nan 8.230 nan 0.000 0.455 300 V N 1.159 120.742 119.914 -0.551 0.000 2.405 300 V HA 0.079 4.188 4.120 -0.019 0.000 0.264 300 V C -0.214 175.720 176.094 -0.268 0.000 1.048 300 V CA -0.066 62.071 62.300 -0.272 0.000 0.966 300 V CB 0.193 31.883 31.823 -0.222 0.000 1.015 300 V HN -0.035 nan 8.190 nan 0.000 0.477 301 F N 3.868 123.841 119.950 0.039 0.000 2.404 301 F HA 0.399 4.915 4.527 -0.019 0.000 0.345 301 F C 0.964 176.803 175.800 0.065 0.000 1.110 301 F CA -0.406 57.625 58.000 0.051 0.000 1.130 301 F CB 0.929 39.979 39.000 0.083 0.000 1.129 301 F HN 0.417 nan 8.300 nan 0.000 0.500 302 N N 3.650 122.480 118.700 0.216 0.000 2.420 302 N HA 0.261 4.990 4.740 -0.019 0.000 0.249 302 N C -0.924 174.691 175.510 0.174 0.000 1.033 302 N CA -0.141 53.001 53.050 0.152 0.000 0.944 302 N CB 1.613 40.147 38.487 0.078 0.000 1.113 302 N HN 0.346 nan 8.380 nan 0.000 0.502 303 V N -0.307 119.717 119.914 0.183 0.000 2.532 303 V HA 0.432 4.541 4.120 -0.019 0.000 0.295 303 V C 0.237 176.433 176.094 0.171 0.000 1.041 303 V CA -0.977 61.432 62.300 0.181 0.000 0.926 303 V CB 1.772 33.723 31.823 0.214 0.000 0.992 303 V HN 0.301 nan 8.190 nan 0.000 0.457 304 D N 3.055 123.536 120.400 0.134 0.000 2.302 304 D HA 0.540 5.169 4.640 -0.019 0.000 0.248 304 D C -0.529 175.876 176.300 0.175 0.000 1.094 304 D CA 0.510 54.567 54.000 0.095 0.000 0.897 304 D CB 1.353 42.181 40.800 0.047 0.000 1.200 304 D HN 0.854 nan 8.370 nan 0.000 0.429 305 Y N -1.214 119.089 120.300 0.005 0.000 2.689 305 Y HA 0.344 4.883 4.550 -0.018 0.000 0.333 305 Y C 0.264 176.156 175.900 -0.014 0.000 1.190 305 Y CA -0.996 57.098 58.100 -0.009 0.000 1.063 305 Y CB 0.379 38.824 38.460 -0.025 0.000 1.294 305 Y HN 0.172 nan 8.280 nan 0.000 0.466 306 L N 1.336 122.596 121.223 0.061 0.000 2.127 306 L HA 0.036 4.365 4.340 -0.019 0.000 0.211 306 L C 1.472 178.239 176.870 -0.172 0.000 1.089 306 L CA 1.710 56.523 54.840 -0.044 0.000 0.757 306 L CB -0.265 41.816 42.059 0.036 0.000 0.899 306 L HN 1.008 nan 8.230 nan 0.000 0.434 307 G N -0.646 107.960 108.800 -0.324 0.000 4.403 307 G HA2 0.477 4.426 3.960 -0.019 0.000 0.297 307 G HA3 0.477 4.426 3.960 -0.019 0.000 0.297 307 G C 0.364 174.976 174.900 -0.480 0.000 1.325 307 G CA 0.293 45.225 45.100 -0.280 0.000 1.378 307 G HN 0.469 nan 8.290 nan 0.000 0.595 308 G N 0.414 108.936 108.800 -0.463 0.000 2.568 308 G HA2 0.013 3.961 3.960 -0.019 0.000 0.222 308 G HA3 0.013 3.961 3.960 -0.019 0.000 0.222 308 G C -0.271 174.293 174.900 -0.559 0.000 1.321 308 G CA -0.069 44.798 45.100 -0.388 0.000 0.893 308 G HN 1.344 nan 8.290 nan 0.000 0.569 309 Q N -0.949 118.683 119.800 -0.280 0.000 2.305 309 Q HA 0.770 5.099 4.340 -0.019 0.000 0.271 309 Q C -0.873 175.194 176.000 0.113 0.000 1.046 309 Q CA -1.086 54.663 55.803 -0.090 0.000 0.798 309 Q CB 2.112 30.837 28.738 -0.021 0.000 1.286 309 Q HN 0.723 nan 8.270 nan 0.000 0.435 310 I N 1.612 122.372 120.570 0.317 0.000 2.577 310 I HA 0.539 4.697 4.170 -0.019 0.000 0.305 310 I C 0.320 176.524 176.117 0.145 0.000 0.986 310 I CA -0.995 60.438 61.300 0.221 0.000 1.189 310 I CB 1.934 40.053 38.000 0.199 0.000 1.355 310 I HN 0.883 nan 8.210 nan 0.000 0.476 311 G N 2.474 111.340 108.800 0.109 0.000 2.343 311 G HA2 0.556 4.505 3.960 -0.019 0.000 0.319 311 G HA3 0.556 4.505 3.960 -0.019 0.000 0.319 311 G C -0.519 174.466 174.900 0.141 0.000 1.126 311 G CA -0.256 44.911 45.100 0.112 0.000 0.889 311 G HN 0.585 nan 8.290 nan 0.000 0.457 312 T N -0.761 113.915 114.554 0.204 0.000 2.829 312 T HA 0.592 4.931 4.350 -0.019 0.000 0.280 312 T C -1.130 173.805 174.700 0.392 0.000 0.999 312 T CA -0.799 61.462 62.100 0.267 0.000 0.983 312 T CB 1.865 70.881 68.868 0.247 0.000 0.968 312 T HN 0.267 nan 8.240 nan 0.000 0.446 313 F N 2.957 123.018 119.950 0.185 0.000 2.359 313 F HA 0.740 5.256 4.527 -0.018 0.000 0.370 313 F C -0.425 175.527 175.800 0.254 0.000 1.077 313 F CA -1.639 56.466 58.000 0.174 0.000 1.136 313 F CB -0.065 38.960 39.000 0.042 0.000 1.387 313 F HN 1.072 nan 8.300 nan 0.000 0.468 314 A N 5.557 128.481 122.820 0.174 0.000 2.594 314 A HA 0.591 4.899 4.320 -0.019 0.000 0.295 314 A C 0.026 177.664 177.584 0.089 0.000 1.071 314 A CA -0.594 51.490 52.037 0.080 0.000 0.685 314 A CB 0.907 20.073 19.000 0.277 0.000 1.285 314 A HN 0.563 nan 8.150 nan 0.000 0.405 315 I N 0.528 121.121 120.570 0.037 0.000 2.339 315 I HA -0.048 4.110 4.170 -0.019 0.000 0.245 315 I C 0.793 176.981 176.117 0.117 0.000 1.096 315 I CA 0.448 61.799 61.300 0.085 0.000 1.408 315 I CB -0.097 37.953 38.000 0.083 0.000 1.092 315 I HN 0.591 nan 8.210 nan 0.000 0.423 316 N N 0.386 119.150 118.700 0.106 0.000 2.467 316 N HA 0.082 4.811 4.740 -0.019 0.000 0.262 316 N C 0.055 175.747 175.510 0.305 0.000 1.234 316 N CA 0.125 53.261 53.050 0.143 0.000 0.952 316 N CB 1.706 40.220 38.487 0.045 0.000 1.158 316 N HN -0.013 nan 8.380 nan 0.000 0.463 317 F N 0.338 120.354 119.950 0.110 0.000 2.138 317 F HA 0.255 4.771 4.527 -0.018 0.000 0.212 317 F C 0.902 176.813 175.800 0.185 0.000 1.162 317 F CA -0.107 57.980 58.000 0.145 0.000 1.251 317 F CB -0.459 38.584 39.000 0.071 0.000 1.676 317 F HN 0.205 nan 8.300 nan 0.000 0.409 318 S N 1.970 117.795 115.700 0.208 0.000 2.560 318 S HA 0.486 4.945 4.470 -0.019 0.000 0.284 318 S C -0.694 173.965 174.600 0.097 0.000 1.327 318 S CA -0.150 58.100 58.200 0.082 0.000 1.055 318 S CB -0.134 63.153 63.200 0.145 0.000 0.868 318 S HN 0.494 nan 8.310 nan 0.000 0.506 319 R N 1.550 122.097 120.500 0.078 0.000 3.033 319 R HA 0.301 4.629 4.340 -0.019 0.000 0.284 319 R C -3.632 172.685 176.300 0.028 0.000 0.997 319 R CA -1.568 54.555 56.100 0.038 0.000 0.851 319 R CB 0.102 30.401 30.300 -0.002 0.000 1.297 319 R HN 0.278 nan 8.270 nan 0.000 0.518 320 P HA 0.097 nan 4.420 nan 0.000 0.275 320 P C -0.071 177.205 177.300 -0.040 0.000 1.227 320 P CA -0.160 62.906 63.100 -0.055 0.000 0.781 320 P CB 1.402 33.057 31.700 -0.074 0.000 0.906 321 A N 3.029 125.836 122.820 -0.021 0.000 2.278 321 A HA 0.188 4.497 4.320 -0.019 0.000 0.212 321 A C 2.140 179.713 177.584 -0.019 0.000 1.213 321 A CA 0.853 52.908 52.037 0.030 0.000 0.840 321 A CB -1.250 17.796 19.000 0.076 0.000 0.866 321 A HN 0.612 nan 8.150 nan 0.000 0.489 322 G N -0.109 108.658 108.800 -0.056 0.000 2.440 322 G HA2 -0.267 3.682 3.960 -0.019 0.000 0.218 322 G HA3 -0.267 3.682 3.960 -0.019 0.000 0.218 322 G C 1.486 176.361 174.900 -0.041 0.000 1.154 322 G CA 1.262 46.330 45.100 -0.055 0.000 0.767 322 G HN 0.563 nan 8.290 nan 0.000 0.552 323 Q N -0.369 119.394 119.800 -0.061 0.000 2.096 323 Q HA 0.094 4.423 4.340 -0.019 0.000 0.197 323 Q C 2.865 178.861 176.000 -0.006 0.000 0.964 323 Q CA 0.825 56.598 55.803 -0.051 0.000 0.838 323 Q CB -0.339 28.345 28.738 -0.091 0.000 0.906 323 Q HN 0.314 nan 8.270 nan 0.000 0.444 324 V N 0.768 120.677 119.914 -0.008 0.000 2.252 324 V HA -0.307 3.801 4.120 -0.019 0.000 0.249 324 V C 2.051 178.239 176.094 0.157 0.000 1.056 324 V CA 1.860 64.225 62.300 0.108 0.000 1.022 324 V CB -0.542 31.357 31.823 0.127 0.000 0.641 324 V HN 0.355 nan 8.190 nan 0.000 0.445 325 I N 0.256 120.901 120.570 0.124 0.000 2.127 325 I HA -0.299 3.860 4.170 -0.019 0.000 0.241 325 I C 2.665 178.888 176.117 0.176 0.000 1.075 325 I CA 1.760 63.159 61.300 0.165 0.000 1.334 325 I CB -0.632 37.428 38.000 0.101 0.000 1.040 325 I HN 0.300 nan 8.210 nan 0.000 0.405 326 A N 0.077 122.954 122.820 0.095 0.000 1.883 326 A HA -0.322 3.986 4.320 -0.019 0.000 0.217 326 A C 2.250 179.914 177.584 0.132 0.000 1.186 326 A CA 2.227 54.324 52.037 0.099 0.000 0.624 326 A CB -0.788 18.232 19.000 0.033 0.000 0.822 326 A HN 0.514 nan 8.150 nan 0.000 0.444 327 Q N -1.788 118.044 119.800 0.053 0.000 2.124 327 Q HA -0.218 4.110 4.340 -0.019 0.000 0.202 327 Q C 1.847 177.645 176.000 -0.338 0.000 0.977 327 Q CA 2.096 57.828 55.803 -0.118 0.000 0.850 327 Q CB -0.561 28.146 28.738 -0.051 0.000 0.901 327 Q HN 0.685 nan 8.270 nan 0.000 0.429 328 Y N 0.074 120.244 120.300 -0.216 0.000 2.128 328 Y HA -0.312 4.227 4.550 -0.019 0.000 0.284 328 Y C 2.018 177.954 175.900 0.059 0.000 1.154 328 Y CA 1.900 59.943 58.100 -0.095 0.000 1.149 328 Y CB -1.055 37.438 38.460 0.056 0.000 0.976 328 Y HN 0.386 nan 8.280 nan 0.000 0.505 329 Y N 1.360 121.582 120.300 -0.131 0.000 2.081 329 Y HA -0.296 4.245 4.550 -0.015 0.000 0.280 329 Y C 2.258 178.108 175.900 -0.083 0.000 1.163 329 Y CA 2.409 60.415 58.100 -0.155 0.000 1.135 329 Y CB -0.593 37.837 38.460 -0.051 0.000 0.970 329 Y HN 0.152 nan 8.280 nan 0.000 0.498 330 E N 0.149 120.250 120.200 -0.165 0.000 2.033 330 E HA -0.225 4.114 4.350 -0.019 0.000 0.199 330 E C 2.152 178.793 176.600 0.068 0.000 1.011 330 E CA 1.647 57.954 56.400 -0.155 0.000 0.815 330 E CB -0.952 28.759 29.700 0.020 0.000 0.755 330 E HN 0.473 nan 8.360 nan 0.000 0.451 331 F N 0.779 120.738 119.950 0.015 0.000 2.091 331 F HA -0.171 4.346 4.527 -0.017 0.000 0.299 331 F C 2.535 178.296 175.800 -0.066 0.000 1.103 331 F CA 0.672 58.698 58.000 0.043 0.000 1.228 331 F CB -1.100 37.915 39.000 0.025 0.000 0.984 331 F HN 0.024 nan 8.300 nan 0.000 0.477 332 L N 0.002 121.208 121.223 -0.029 0.000 2.044 332 L HA -0.170 4.158 4.340 -0.019 0.000 0.205 332 L C 2.785 179.571 176.870 -0.140 0.000 1.075 332 L CA 1.456 56.202 54.840 -0.158 0.000 0.747 332 L CB -0.422 41.405 42.059 -0.386 0.000 0.903 332 L HN 0.140 nan 8.230 nan 0.000 0.435 333 R N 0.022 120.368 120.500 -0.256 0.000 2.119 333 R HA -0.109 4.220 4.340 -0.019 0.000 0.222 333 R C 1.933 178.143 176.300 -0.151 0.000 1.088 333 R CA 1.068 57.019 56.100 -0.247 0.000 0.984 333 R CB -0.235 29.783 30.300 -0.470 0.000 0.884 333 R HN 0.338 nan 8.270 nan 0.000 0.447 334 L N 0.466 121.621 121.223 -0.114 0.000 2.121 334 L HA 0.204 4.533 4.340 -0.019 0.000 0.200 334 L C 1.153 178.040 176.870 0.029 0.000 1.077 334 L CA 0.833 55.629 54.840 -0.073 0.000 0.766 334 L CB -0.612 41.337 42.059 -0.183 0.000 0.931 334 L HN 0.579 nan 8.230 nan 0.000 0.452 335 G N -0.295 108.576 108.800 0.117 0.000 2.877 335 G HA2 -0.312 3.637 3.960 -0.019 0.000 0.279 335 G HA3 -0.312 3.637 3.960 -0.019 0.000 0.279 335 G C 0.421 175.396 174.900 0.125 0.000 1.431 335 G CA 0.280 45.436 45.100 0.093 0.000 0.883 335 G HN 0.221 nan 8.290 nan 0.000 0.547 336 R N 0.118 120.693 120.500 0.125 0.000 2.094 336 R HA -0.154 4.175 4.340 -0.019 0.000 0.239 336 R C 2.645 179.037 176.300 0.154 0.000 1.137 336 R CA 2.275 58.504 56.100 0.215 0.000 0.943 336 R CB -0.469 29.943 30.300 0.186 0.000 0.850 336 R HN 0.792 nan 8.270 nan 0.000 0.433 337 E N -0.809 119.448 120.200 0.095 0.000 2.114 337 E HA -0.213 4.126 4.350 -0.019 0.000 0.199 337 E C 1.783 178.402 176.600 0.031 0.000 1.008 337 E CA 1.758 58.194 56.400 0.061 0.000 0.810 337 E CB -0.233 29.490 29.700 0.038 0.000 0.739 337 E HN 0.487 nan 8.360 nan 0.000 0.456 338 G N -0.884 107.921 108.800 0.007 0.000 2.404 338 G HA2 -0.214 3.735 3.960 -0.019 0.000 0.213 338 G HA3 -0.214 3.735 3.960 -0.019 0.000 0.213 338 G C 1.138 175.960 174.900 -0.131 0.000 1.189 338 G CA 0.629 45.693 45.100 -0.059 0.000 0.796 338 G HN 0.270 nan 8.290 nan 0.000 0.532 339 Y N 1.709 121.814 120.300 -0.324 0.000 2.081 339 Y HA -0.190 4.350 4.550 -0.018 0.000 0.280 339 Y C 3.396 179.088 175.900 -0.347 0.000 1.163 339 Y CA 2.004 59.766 58.100 -0.563 0.000 1.135 339 Y CB -0.811 36.723 38.460 -1.542 0.000 0.970 339 Y HN 0.143 nan 8.280 nan 0.000 0.498 340 T N -0.064 114.466 114.554 -0.041 0.000 2.620 340 T HA -0.330 4.009 4.350 -0.019 0.000 0.267 340 T C 1.862 176.608 174.700 0.076 0.000 1.044 340 T CA 2.200 64.381 62.100 0.135 0.000 1.161 340 T CB -0.373 68.601 68.868 0.176 0.000 0.862 340 T HN 0.212 nan 8.240 nan 0.000 0.438 341 K N 0.206 120.616 120.400 0.016 0.000 1.991 341 K HA -0.068 4.241 4.320 -0.019 0.000 0.212 341 K C 2.345 178.931 176.600 -0.023 0.000 1.049 341 K CA 1.151 57.435 56.287 -0.003 0.000 0.932 341 K CB -0.739 31.744 32.500 -0.028 0.000 0.717 341 K HN 0.087 nan 8.250 nan 0.000 0.441 342 V N 1.504 121.367 119.914 -0.085 0.000 2.250 342 V HA -0.338 3.770 4.120 -0.019 0.000 0.250 342 V C 2.434 178.513 176.094 -0.024 0.000 1.060 342 V CA 1.820 64.053 62.300 -0.112 0.000 1.030 342 V CB -0.514 31.164 31.823 -0.242 0.000 0.643 342 V HN 0.404 nan 8.190 nan 0.000 0.445 343 Q N -0.287 119.538 119.800 0.041 0.000 2.050 343 Q HA -0.205 4.124 4.340 -0.019 0.000 0.202 343 Q C 2.085 178.196 176.000 0.185 0.000 0.980 343 Q CA 1.964 57.852 55.803 0.142 0.000 0.840 343 Q CB -0.898 28.009 28.738 0.282 0.000 0.898 343 Q HN 0.747 nan 8.270 nan 0.000 0.424 344 N N 0.539 119.359 118.700 0.200 0.000 2.061 344 N HA -0.200 4.529 4.740 -0.019 0.000 0.193 344 N C 1.708 177.300 175.510 0.136 0.000 1.030 344 N CA 1.637 54.810 53.050 0.205 0.000 0.856 344 N CB -0.171 38.389 38.487 0.120 0.000 1.023 344 N HN 0.319 nan 8.380 nan 0.000 0.424 345 A N 0.121 122.974 122.820 0.056 0.000 1.884 345 A HA -0.243 4.066 4.320 -0.019 0.000 0.219 345 A C 2.330 179.925 177.584 0.018 0.000 1.197 345 A CA 2.210 54.253 52.037 0.009 0.000 0.637 345 A CB -1.028 17.949 19.000 -0.038 0.000 0.827 345 A HN 0.304 nan 8.150 nan 0.000 0.450 346 S N -1.737 113.971 115.700 0.014 0.000 2.368 346 S HA -0.128 4.331 4.470 -0.019 0.000 0.225 346 S C 1.835 176.417 174.600 -0.029 0.000 1.030 346 S CA 1.443 59.637 58.200 -0.010 0.000 0.999 346 S CB -0.557 62.634 63.200 -0.015 0.000 0.844 346 S HN 0.617 nan 8.310 nan 0.000 0.459 347 Y N 2.303 122.618 120.300 0.024 0.000 2.256 347 Y HA -0.170 4.370 4.550 -0.018 0.000 0.288 347 Y C 2.562 178.463 175.900 0.002 0.000 1.155 347 Y CA 1.060 59.159 58.100 -0.001 0.000 1.203 347 Y CB -0.562 37.893 38.460 -0.008 0.000 0.980 347 Y HN 0.374 nan 8.280 nan 0.000 0.530 348 Q N -1.095 118.797 119.800 0.154 0.000 2.167 348 Q HA -0.124 4.205 4.340 -0.019 0.000 0.202 348 Q C 2.304 178.344 176.000 0.067 0.000 0.970 348 Q CA 1.545 57.396 55.803 0.080 0.000 0.855 348 Q CB -0.214 28.541 28.738 0.028 0.000 0.911 348 Q HN 0.335 nan 8.270 nan 0.000 0.438 349 V N 0.790 120.734 119.914 0.050 0.000 2.379 349 V HA -0.213 3.896 4.120 -0.019 0.000 0.245 349 V C 2.261 178.423 176.094 0.114 0.000 1.044 349 V CA 1.699 64.030 62.300 0.052 0.000 1.036 349 V CB -0.892 30.916 31.823 -0.026 0.000 0.664 349 V HN 0.360 nan 8.190 nan 0.000 0.453 350 A N 0.194 123.072 122.820 0.097 0.000 1.902 350 A HA -0.128 4.180 4.320 -0.019 0.000 0.217 350 A C 2.406 180.012 177.584 0.036 0.000 1.181 350 A CA 2.188 54.270 52.037 0.075 0.000 0.623 350 A CB -0.766 18.270 19.000 0.058 0.000 0.818 350 A HN 0.559 nan 8.150 nan 0.000 0.443 351 A N -1.606 121.250 122.820 0.060 0.000 1.898 351 A HA -0.051 4.258 4.320 -0.019 0.000 0.216 351 A C 2.151 179.743 177.584 0.013 0.000 1.181 351 A CA 1.610 53.656 52.037 0.014 0.000 0.620 351 A CB -0.785 18.237 19.000 0.037 0.000 0.819 351 A HN 0.745 nan 8.150 nan 0.000 0.442 352 Y N 0.585 120.847 120.300 -0.065 0.000 2.145 352 Y HA -0.143 4.396 4.550 -0.019 0.000 0.286 352 Y C 1.936 177.778 175.900 -0.097 0.000 1.145 352 Y CA 1.665 59.718 58.100 -0.078 0.000 1.148 352 Y CB -0.365 38.052 38.460 -0.072 0.000 0.981 352 Y HN 0.193 nan 8.280 nan 0.000 0.507 353 L N -0.208 120.930 121.223 -0.143 0.000 2.079 353 L HA -0.280 4.049 4.340 -0.019 0.000 0.210 353 L C 2.714 179.404 176.870 -0.300 0.000 1.081 353 L CA 1.375 56.065 54.840 -0.250 0.000 0.752 353 L CB -1.011 41.022 42.059 -0.043 0.000 0.896 353 L HN 0.424 nan 8.230 nan 0.000 0.433 354 A N -0.439 122.218 122.820 -0.272 0.000 1.897 354 A HA -0.210 4.099 4.320 -0.019 0.000 0.215 354 A C 1.856 179.184 177.584 -0.427 0.000 1.181 354 A CA 1.820 53.595 52.037 -0.437 0.000 0.620 354 A CB -0.452 18.231 19.000 -0.528 0.000 0.821 354 A HN 0.313 nan 8.150 nan 0.000 0.443 355 D N -0.485 119.726 120.400 -0.316 0.000 2.178 355 D HA -0.082 4.547 4.640 -0.019 0.000 0.202 355 D C 1.988 178.157 176.300 -0.219 0.000 0.974 355 D CA 0.994 54.860 54.000 -0.224 0.000 0.841 355 D CB -0.006 40.701 40.800 -0.155 0.000 0.953 355 D HN 0.370 nan 8.370 nan 0.000 0.478 356 E N -0.063 119.928 120.200 -0.348 0.000 2.086 356 E HA 0.028 4.367 4.350 -0.019 0.000 0.190 356 E C 2.375 178.795 176.600 -0.299 0.000 0.975 356 E CA 0.195 56.377 56.400 -0.363 0.000 0.813 356 E CB -0.017 29.319 29.700 -0.607 0.000 0.768 356 E HN 0.366 nan 8.360 nan 0.000 0.457 357 I N 1.193 121.557 120.570 -0.344 0.000 2.394 357 I HA -0.204 3.954 4.170 -0.019 0.000 0.251 357 I C 2.375 178.392 176.117 -0.167 0.000 1.136 357 I CA 0.782 61.827 61.300 -0.426 0.000 1.425 357 I CB -0.270 37.389 38.000 -0.568 0.000 1.079 357 I HN -0.025 nan 8.210 nan 0.000 0.425 358 A N 0.825 123.688 122.820 0.071 0.000 1.978 358 A HA -0.229 4.080 4.320 -0.019 0.000 0.220 358 A C 2.198 179.858 177.584 0.127 0.000 1.170 358 A CA 1.543 53.736 52.037 0.259 0.000 0.636 358 A CB -0.437 18.767 19.000 0.341 0.000 0.810 358 A HN 0.330 nan 8.150 nan 0.000 0.448 359 K N -0.614 119.803 120.400 0.029 0.000 2.504 359 K HA 0.113 4.422 4.320 -0.019 0.000 0.195 359 K C 0.750 177.363 176.600 0.022 0.000 1.036 359 K CA 0.586 56.877 56.287 0.007 0.000 0.984 359 K CB -0.129 32.352 32.500 -0.032 0.000 0.788 359 K HN 0.539 nan 8.250 nan 0.000 0.488 360 L N -1.370 119.900 121.223 0.078 0.000 2.858 360 L HA 0.303 4.631 4.340 -0.019 0.000 0.251 360 L C 0.779 177.740 176.870 0.151 0.000 1.149 360 L CA -0.500 54.410 54.840 0.117 0.000 0.955 360 L CB 0.929 43.048 42.059 0.099 0.000 1.289 360 L HN 0.053 nan 8.230 nan 0.000 0.542 361 G N 0.224 109.011 108.800 -0.021 0.000 2.441 361 G HA2 0.334 4.283 3.960 -0.019 0.000 0.294 361 G HA3 0.334 4.283 3.960 -0.019 0.000 0.294 361 G C -3.057 171.336 174.900 -0.846 0.000 1.393 361 G CA -0.470 44.332 45.100 -0.496 0.000 0.796 361 G HN -0.305 nan 8.290 nan 0.000 0.494 362 P HA 0.322 nan 4.420 nan 0.000 0.238 362 P C -1.357 175.600 177.300 -0.570 0.000 1.794 362 P CA -0.016 62.770 63.100 -0.523 0.000 1.088 362 P CB -0.526 30.972 31.700 -0.336 0.000 1.923 363 Y N -0.282 119.902 120.300 -0.194 0.000 2.446 363 Y HA 0.513 5.052 4.550 -0.018 0.000 0.338 363 Y C 0.925 176.609 175.900 -0.360 0.000 1.055 363 Y CA -1.150 56.764 58.100 -0.309 0.000 1.101 363 Y CB 1.906 39.982 38.460 -0.639 0.000 1.221 363 Y HN 0.207 nan 8.280 nan 0.000 0.460 364 E N 2.268 122.394 120.200 -0.122 0.000 2.187 364 E HA 0.420 4.759 4.350 -0.019 0.000 0.268 364 E C -1.873 174.658 176.600 -0.114 0.000 0.896 364 E CA -0.646 55.693 56.400 -0.102 0.000 0.766 364 E CB 0.960 30.654 29.700 -0.011 0.000 1.142 364 E HN 0.558 nan 8.360 nan 0.000 0.408 365 F N 4.502 124.538 119.950 0.143 0.000 2.410 365 F HA 0.307 4.822 4.527 -0.019 0.000 0.349 365 F C 1.229 177.105 175.800 0.127 0.000 1.117 365 F CA -0.478 57.615 58.000 0.154 0.000 1.104 365 F CB 0.932 39.994 39.000 0.104 0.000 1.122 365 F HN 0.531 nan 8.300 nan 0.000 0.483 366 I N 1.383 122.143 120.570 0.316 0.000 2.716 366 I HA -0.040 4.119 4.170 -0.019 0.000 0.259 366 I C 0.453 176.716 176.117 0.243 0.000 1.172 366 I CA 0.765 62.212 61.300 0.245 0.000 1.478 366 I CB 0.249 38.364 38.000 0.193 0.000 1.104 366 I HN 0.470 nan 8.210 nan 0.000 0.439 367 C N 1.089 120.537 119.300 0.247 0.000 2.833 367 C HA 0.280 4.728 4.460 -0.019 0.000 0.383 367 C C 1.025 176.057 174.990 0.070 0.000 1.058 367 C CA -0.469 58.630 59.018 0.134 0.000 1.259 367 C CB 0.230 28.030 27.740 0.100 0.000 1.726 367 C HN 0.470 nan 8.230 nan 0.000 0.484 368 T N 0.636 115.172 114.554 -0.030 0.000 3.223 368 T HA 0.404 4.742 4.350 -0.019 0.000 0.259 368 T C 1.123 175.764 174.700 -0.099 0.000 1.015 368 T CA 0.721 62.714 62.100 -0.179 0.000 0.908 368 T CB -0.160 68.545 68.868 -0.272 0.000 1.054 368 T HN 2.283 nan 8.240 nan 0.000 0.567 369 G N 2.061 110.843 108.800 -0.030 0.000 2.359 369 G HA2 -0.248 3.700 3.960 -0.019 0.000 0.298 369 G HA3 -0.248 3.700 3.960 -0.019 0.000 0.298 369 G C -0.265 174.701 174.900 0.109 0.000 1.030 369 G CA -0.481 44.642 45.100 0.039 0.000 1.149 369 G HN 0.703 nan 8.290 nan 0.000 0.512 370 R N 0.247 120.760 120.500 0.022 0.000 2.480 370 R HA 0.366 4.695 4.340 -0.019 0.000 0.306 370 R C -1.663 174.500 176.300 -0.228 0.000 0.958 370 R CA -2.121 53.931 56.100 -0.079 0.000 0.861 370 R CB 2.057 32.320 30.300 -0.062 0.000 1.171 370 R HN 0.025 nan 8.270 nan 0.000 0.445 371 P HA -0.229 nan 4.420 nan 0.000 0.217 371 P C 0.440 177.626 177.300 -0.189 0.000 1.148 371 P CA 1.378 64.012 63.100 -0.776 0.000 0.834 371 P CB 0.217 31.512 31.700 -0.675 0.000 0.783 372 D N -1.307 119.055 120.400 -0.064 0.000 2.349 372 D HA -0.060 4.569 4.640 -0.019 0.000 0.215 372 D C 1.344 177.819 176.300 0.292 0.000 1.016 372 D CA 0.603 54.669 54.000 0.111 0.000 0.870 372 D CB -0.426 40.400 40.800 0.043 0.000 0.917 372 D HN 0.244 nan 8.370 nan 0.000 0.524 373 E N -0.421 119.871 120.200 0.153 0.000 2.465 373 E HA 0.380 4.718 4.350 -0.019 0.000 0.209 373 E C 0.751 177.193 176.600 -0.262 0.000 0.951 373 E CA 0.173 56.657 56.400 0.140 0.000 0.997 373 E CB 1.288 31.015 29.700 0.045 0.000 1.025 373 E HN 0.309 nan 8.360 nan 0.000 0.500 374 G N 0.869 109.274 108.800 -0.658 0.000 2.325 374 G HA2 0.195 4.144 3.960 -0.019 0.000 0.295 374 G HA3 0.195 4.144 3.960 -0.019 0.000 0.295 374 G C -0.921 173.427 174.900 -0.919 0.000 1.274 374 G CA -0.652 43.630 45.100 -1.364 0.000 0.857 374 G HN 0.095 nan 8.290 nan 0.000 0.499 375 I N -1.324 118.818 120.570 -0.714 0.000 3.418 375 I HA 0.603 4.761 4.170 -0.019 0.000 0.279 375 I C -2.135 173.801 176.117 -0.302 0.000 1.143 375 I CA -2.057 58.963 61.300 -0.468 0.000 0.983 375 I CB 1.360 39.071 38.000 -0.483 0.000 1.558 375 I HN 0.166 nan 8.210 nan 0.000 0.766 376 P HA 0.331 nan 4.420 nan 0.000 0.247 376 P C -1.132 176.082 177.300 -0.143 0.000 1.756 376 P CA 0.025 62.854 63.100 -0.451 0.000 1.117 376 P CB 0.048 31.331 31.700 -0.693 0.000 1.869 377 A N 2.300 125.075 122.820 -0.074 0.000 2.486 377 A HA 0.594 4.903 4.320 -0.019 0.000 0.300 377 A C -0.939 176.655 177.584 0.016 0.000 1.048 377 A CA -0.637 51.381 52.037 -0.031 0.000 0.696 377 A CB 1.562 20.529 19.000 -0.054 0.000 1.278 377 A HN 0.102 nan 8.150 nan 0.000 0.405 378 V N 0.723 120.672 119.914 0.058 0.000 2.394 378 V HA 0.536 4.645 4.120 -0.019 0.000 0.282 378 V C -0.151 176.052 176.094 0.181 0.000 1.031 378 V CA -0.515 61.862 62.300 0.129 0.000 0.881 378 V CB 0.971 32.892 31.823 0.163 0.000 0.982 378 V HN 1.021 nan 8.190 nan 0.000 0.451 379 C N 7.749 127.195 119.300 0.242 0.000 2.431 379 C HA 0.919 5.367 4.460 -0.019 0.000 0.321 379 C C -0.748 174.439 174.990 0.328 0.000 1.202 379 C CA -0.762 58.354 59.018 0.164 0.000 1.398 379 C CB 0.059 27.870 27.740 0.117 0.000 2.047 379 C HN 0.864 nan 8.230 nan 0.000 0.465 380 F N 3.900 123.881 119.950 0.051 0.000 2.662 380 F HA 0.837 5.352 4.527 -0.019 0.000 0.312 380 F C -0.944 174.789 175.800 -0.111 0.000 1.113 380 F CA -0.945 57.019 58.000 -0.059 0.000 0.951 380 F CB 1.141 39.949 39.000 -0.320 0.000 1.344 380 F HN 0.655 nan 8.300 nan 0.000 0.462 381 K N 1.481 121.933 120.400 0.088 0.000 2.444 381 K HA 0.683 4.992 4.320 -0.019 0.000 0.252 381 K C -1.630 175.064 176.600 0.157 0.000 0.993 381 K CA -0.987 55.310 56.287 0.016 0.000 0.847 381 K CB 2.362 34.835 32.500 -0.046 0.000 1.340 381 K HN 0.855 nan 8.250 nan 0.000 0.446 382 L N 2.459 123.743 121.223 0.101 0.000 2.410 382 L HA 0.166 4.494 4.340 -0.019 0.000 0.273 382 L C 0.396 177.254 176.870 -0.020 0.000 1.152 382 L CA -0.276 54.595 54.840 0.053 0.000 0.855 382 L CB 0.494 42.542 42.059 -0.018 0.000 1.129 382 L HN 0.658 nan 8.230 nan 0.000 0.463 383 K N 1.887 122.253 120.400 -0.057 0.000 2.469 383 K HA -0.019 4.289 4.320 -0.019 0.000 0.274 383 K C -0.479 176.086 176.600 -0.060 0.000 0.983 383 K CA -0.366 55.885 56.287 -0.060 0.000 0.974 383 K CB 0.341 32.792 32.500 -0.082 0.000 0.913 383 K HN 0.427 nan 8.250 nan 0.000 0.493 384 D N 0.335 120.708 120.400 -0.045 0.000 2.399 384 D HA 0.093 4.722 4.640 -0.019 0.000 0.241 384 D C 1.106 177.378 176.300 -0.047 0.000 1.133 384 D CA 1.032 55.007 54.000 -0.042 0.000 0.890 384 D CB 0.679 41.460 40.800 -0.031 0.000 1.201 384 D HN 0.696 nan 8.370 nan 0.000 0.432 385 G N 1.131 109.904 108.800 -0.045 0.000 2.200 385 G HA2 -0.342 3.607 3.960 -0.019 0.000 0.267 385 G HA3 -0.342 3.607 3.960 -0.019 0.000 0.267 385 G C 0.335 175.199 174.900 -0.059 0.000 0.993 385 G CA 0.812 45.885 45.100 -0.045 0.000 0.701 385 G HN 0.513 nan 8.290 nan 0.000 0.524 386 E N 0.285 120.439 120.200 -0.076 0.000 2.151 386 E HA 0.527 4.866 4.350 -0.019 0.000 0.275 386 E C -1.069 175.456 176.600 -0.125 0.000 0.936 386 E CA -0.801 55.539 56.400 -0.101 0.000 0.777 386 E CB 1.013 30.641 29.700 -0.120 0.000 1.108 386 E HN 0.099 nan 8.360 nan 0.000 0.401 387 D N 4.904 125.228 120.400 -0.125 0.000 2.453 387 D HA 0.273 4.902 4.640 -0.019 0.000 0.238 387 D C -1.817 174.369 176.300 -0.190 0.000 1.088 387 D CA -1.937 51.972 54.000 -0.152 0.000 0.854 387 D CB 1.480 42.219 40.800 -0.101 0.000 1.076 387 D HN 0.311 nan 8.370 nan 0.000 0.533 388 P HA 0.284 nan 4.420 nan 0.000 0.257 388 P C 0.608 177.745 177.300 -0.272 0.000 1.241 388 P CA 0.142 63.044 63.100 -0.330 0.000 0.816 388 P CB 0.767 32.152 31.700 -0.525 0.000 1.150 389 G N -0.318 108.320 108.800 -0.270 0.000 2.145 389 G HA2 -0.090 3.859 3.960 -0.019 0.000 0.145 389 G HA3 -0.090 3.859 3.960 -0.019 0.000 0.145 389 G C -0.337 174.625 174.900 0.103 0.000 1.017 389 G CA -0.199 44.875 45.100 -0.044 0.000 0.682 389 G HN 0.516 nan 8.290 nan 0.000 0.504 390 Y N -2.134 118.192 120.300 0.043 0.000 2.702 390 Y HA 0.727 5.266 4.550 -0.018 0.000 0.336 390 Y C -0.066 175.869 175.900 0.059 0.000 1.203 390 Y CA -0.951 57.185 58.100 0.060 0.000 1.072 390 Y CB 0.209 38.712 38.460 0.071 0.000 1.327 390 Y HN 0.661 nan 8.280 nan 0.000 0.456 391 T N -1.043 113.668 114.554 0.263 0.000 2.936 391 T HA 0.470 4.808 4.350 -0.019 0.000 0.282 391 T C 0.694 175.573 174.700 0.299 0.000 1.003 391 T CA -0.972 61.246 62.100 0.197 0.000 1.005 391 T CB 1.242 70.217 68.868 0.178 0.000 1.097 391 T HN 0.834 nan 8.240 nan 0.000 0.532 392 L N -0.367 120.932 121.223 0.127 0.000 2.191 392 L HA -0.048 4.281 4.340 -0.019 0.000 0.212 392 L C 2.333 179.200 176.870 -0.005 0.000 1.103 392 L CA 1.150 56.020 54.840 0.050 0.000 0.769 392 L CB -0.767 41.212 42.059 -0.132 0.000 0.908 392 L HN 0.665 nan 8.230 nan 0.000 0.438 393 Y N 0.664 120.984 120.300 0.034 0.000 2.081 393 Y HA -0.314 4.224 4.550 -0.019 0.000 0.280 393 Y C 2.588 178.503 175.900 0.026 0.000 1.163 393 Y CA 1.376 59.489 58.100 0.021 0.000 1.135 393 Y CB -0.675 37.802 38.460 0.029 0.000 0.970 393 Y HN 0.254 nan 8.280 nan 0.000 0.498 394 D N -0.338 120.202 120.400 0.233 0.000 2.117 394 D HA -0.170 4.458 4.640 -0.019 0.000 0.197 394 D C 2.277 178.602 176.300 0.042 0.000 0.987 394 D CA 1.287 55.370 54.000 0.140 0.000 0.829 394 D CB -0.503 40.403 40.800 0.178 0.000 0.961 394 D HN 0.246 nan 8.370 nan 0.000 0.460 395 L N 1.039 122.256 121.223 -0.011 0.000 2.012 395 L HA -0.171 4.158 4.340 -0.019 0.000 0.210 395 L C 2.393 179.182 176.870 -0.136 0.000 1.073 395 L CA 1.634 56.363 54.840 -0.185 0.000 0.748 395 L CB -0.819 41.064 42.059 -0.293 0.000 0.891 395 L HN -0.117 nan 8.230 nan 0.000 0.431 396 S N -1.112 114.557 115.700 -0.052 0.000 2.400 396 S HA -0.284 4.175 4.470 -0.019 0.000 0.232 396 S C 2.064 176.672 174.600 0.013 0.000 1.025 396 S CA 1.729 59.922 58.200 -0.012 0.000 0.993 396 S CB -0.394 62.830 63.200 0.040 0.000 0.808 396 S HN 0.675 nan 8.310 nan 0.000 0.478 397 E N -0.261 119.950 120.200 0.019 0.000 2.076 397 E HA -0.112 4.227 4.350 -0.019 0.000 0.190 397 E C 2.234 178.818 176.600 -0.027 0.000 0.979 397 E CA 0.557 56.963 56.400 0.011 0.000 0.807 397 E CB -0.031 29.682 29.700 0.021 0.000 0.761 397 E HN 0.276 nan 8.360 nan 0.000 0.454 398 R N 0.694 121.159 120.500 -0.059 0.000 2.081 398 R HA -0.097 4.232 4.340 -0.019 0.000 0.235 398 R C 2.490 178.753 176.300 -0.062 0.000 1.131 398 R CA 0.810 56.846 56.100 -0.106 0.000 0.960 398 R CB -1.251 28.970 30.300 -0.131 0.000 0.856 398 R HN 0.315 nan 8.270 nan 0.000 0.436 399 L N 0.306 121.504 121.223 -0.042 0.000 2.079 399 L HA -0.142 4.187 4.340 -0.019 0.000 0.210 399 L C 2.757 179.711 176.870 0.140 0.000 1.081 399 L CA 1.341 56.212 54.840 0.052 0.000 0.752 399 L CB -0.327 41.733 42.059 0.002 0.000 0.896 399 L HN 0.191 nan 8.230 nan 0.000 0.433 400 R N 0.067 120.611 120.500 0.073 0.000 2.096 400 R HA -0.151 4.178 4.340 -0.019 0.000 0.235 400 R C 2.229 178.544 176.300 0.024 0.000 1.127 400 R CA 1.101 57.239 56.100 0.063 0.000 0.968 400 R CB -0.188 30.135 30.300 0.039 0.000 0.861 400 R HN 0.336 nan 8.270 nan 0.000 0.440 401 L N -0.204 121.016 121.223 -0.005 0.000 2.450 401 L HA -0.126 4.203 4.340 -0.019 0.000 0.224 401 L C 1.659 178.515 176.870 -0.024 0.000 1.149 401 L CA 1.125 55.941 54.840 -0.040 0.000 0.816 401 L CB -0.049 41.952 42.059 -0.097 0.000 0.932 401 L HN 0.079 nan 8.230 nan 0.000 0.449 402 R N -0.950 119.570 120.500 0.034 0.000 2.393 402 R HA 0.200 4.529 4.340 -0.019 0.000 0.244 402 R C 1.203 177.439 176.300 -0.107 0.000 0.920 402 R CA 0.558 56.684 56.100 0.044 0.000 1.076 402 R CB 0.713 31.136 30.300 0.206 0.000 1.119 402 R HN 0.297 nan 8.270 nan 0.000 0.524 403 G N -0.253 108.474 108.800 -0.123 0.000 2.238 403 G HA2 -0.225 3.723 3.960 -0.019 0.000 0.217 403 G HA3 -0.225 3.723 3.960 -0.019 0.000 0.217 403 G C -0.409 174.333 174.900 -0.263 0.000 0.996 403 G CA -0.563 44.381 45.100 -0.260 0.000 0.632 403 G HN 0.227 nan 8.290 nan 0.000 0.503 404 W N 1.314 122.613 121.300 -0.000 0.000 2.316 404 W HA 0.665 5.315 4.660 -0.017 0.000 0.311 404 W C 0.512 177.021 176.519 -0.017 0.000 1.217 404 W CA -0.585 56.755 57.345 -0.008 0.000 1.199 404 W CB 1.077 30.543 29.460 0.011 0.000 1.202 404 W HN 0.156 nan 8.180 nan 0.000 0.528 405 Q N 3.223 123.145 119.800 0.202 0.000 2.466 405 Q HA 0.439 4.767 4.340 -0.019 0.000 0.242 405 Q C -1.635 174.439 176.000 0.123 0.000 1.046 405 Q CA -0.324 55.554 55.803 0.125 0.000 0.841 405 Q CB 0.854 29.637 28.738 0.074 0.000 1.193 405 Q HN 0.384 nan 8.270 nan 0.000 0.508 406 V N 7.775 127.757 119.914 0.114 0.000 2.325 406 V HA 0.471 4.580 4.120 -0.019 0.000 0.280 406 V C -2.246 173.887 176.094 0.064 0.000 1.016 406 V CA -1.667 60.676 62.300 0.072 0.000 0.818 406 V CB 1.627 33.477 31.823 0.044 0.000 1.019 406 V HN 0.741 nan 8.190 nan 0.000 0.434 407 P HA 0.382 nan 4.420 nan 0.000 0.276 407 P C -0.711 176.621 177.300 0.053 0.000 1.243 407 P CA -0.029 63.177 63.100 0.178 0.000 0.768 407 P CB 1.499 33.392 31.700 0.321 0.000 0.856 408 A N 4.717 127.556 122.820 0.032 0.000 2.304 408 A HA 0.798 5.106 4.320 -0.019 0.000 0.314 408 A C -0.626 176.916 177.584 -0.071 0.000 1.187 408 A CA -0.484 51.406 52.037 -0.246 0.000 0.810 408 A CB 0.233 19.060 19.000 -0.289 0.000 1.183 408 A HN 0.536 nan 8.150 nan 0.000 0.487 409 F N -0.171 119.701 119.950 -0.131 0.000 2.754 409 F HA 0.840 5.356 4.527 -0.019 0.000 0.320 409 F C 0.060 175.797 175.800 -0.106 0.000 1.156 409 F CA -0.611 57.370 58.000 -0.032 0.000 0.950 409 F CB 0.994 39.980 39.000 -0.022 0.000 1.388 409 F HN 0.477 nan 8.300 nan 0.000 0.485 410 T N -0.180 114.523 114.554 0.249 0.000 2.943 410 T HA 0.736 5.075 4.350 -0.019 0.000 0.284 410 T C -0.317 174.475 174.700 0.154 0.000 1.015 410 T CA -0.766 61.392 62.100 0.096 0.000 1.042 410 T CB 1.451 70.367 68.868 0.079 0.000 1.055 410 T HN 0.736 nan 8.240 nan 0.000 0.500 411 L N 0.689 121.931 121.223 0.032 0.000 2.488 411 L HA 0.678 5.007 4.340 -0.019 0.000 0.249 411 L C 1.370 178.177 176.870 -0.105 0.000 1.151 411 L CA -0.978 53.839 54.840 -0.039 0.000 0.806 411 L CB 0.432 42.473 42.059 -0.031 0.000 1.261 411 L HN 0.971 nan 8.230 nan 0.000 0.484 412 G N -1.879 106.823 108.800 -0.163 0.000 2.671 412 G HA2 0.513 4.462 3.960 -0.019 0.000 0.275 412 G HA3 0.513 4.462 3.960 -0.019 0.000 0.275 412 G C 0.362 175.222 174.900 -0.067 0.000 1.368 412 G CA -0.035 44.989 45.100 -0.126 0.000 1.044 412 G HN 0.935 nan 8.290 nan 0.000 0.543 413 G N -0.033 108.743 108.800 -0.039 0.000 2.646 413 G HA2 -0.352 3.597 3.960 -0.019 0.000 0.324 413 G HA3 -0.352 3.597 3.960 -0.019 0.000 0.324 413 G C 0.969 175.854 174.900 -0.024 0.000 1.195 413 G CA 1.169 46.256 45.100 -0.020 0.000 0.976 413 G HN 0.725 nan 8.290 nan 0.000 0.546 414 E N 0.952 121.135 120.200 -0.028 0.000 2.460 414 E HA 0.496 4.835 4.350 -0.019 0.000 0.200 414 E C 2.026 178.607 176.600 -0.032 0.000 1.011 414 E CA 0.461 56.846 56.400 -0.025 0.000 0.912 414 E CB 0.496 30.183 29.700 -0.022 0.000 0.953 414 E HN 0.671 nan 8.360 nan 0.000 0.494 415 A N 1.063 123.856 122.820 -0.044 0.000 2.411 415 A HA 0.041 4.349 4.320 -0.019 0.000 0.251 415 A C 1.771 179.330 177.584 -0.041 0.000 1.317 415 A CA 0.159 52.167 52.037 -0.047 0.000 0.904 415 A CB -0.560 18.402 19.000 -0.064 0.000 0.993 415 A HN 0.085 nan 8.150 nan 0.000 0.504 416 T N -0.304 114.230 114.554 -0.033 0.000 2.848 416 T HA -0.191 4.147 4.350 -0.019 0.000 0.269 416 T C 1.558 176.253 174.700 -0.010 0.000 1.081 416 T CA 2.058 64.145 62.100 -0.020 0.000 1.125 416 T CB -0.397 68.462 68.868 -0.015 0.000 0.848 416 T HN 0.558 nan 8.240 nan 0.000 0.503 417 D N -0.224 120.166 120.400 -0.016 0.000 2.289 417 D HA 0.108 4.737 4.640 -0.019 0.000 0.207 417 D C 0.422 176.708 176.300 -0.023 0.000 0.966 417 D CA 0.229 54.222 54.000 -0.012 0.000 0.868 417 D CB 0.047 40.838 40.800 -0.015 0.000 0.943 417 D HN 0.433 nan 8.370 nan 0.000 0.514 418 I N 0.967 121.512 120.570 -0.041 0.000 2.353 418 I HA 0.134 4.292 4.170 -0.019 0.000 0.293 418 I C -0.246 175.804 176.117 -0.111 0.000 0.992 418 I CA -0.678 60.581 61.300 -0.068 0.000 1.268 418 I CB 2.300 40.260 38.000 -0.067 0.000 1.387 418 I HN -0.371 nan 8.210 nan 0.000 0.478 419 V N 7.322 127.135 119.914 -0.167 0.000 2.370 419 V HA 0.390 4.499 4.120 -0.019 0.000 0.279 419 V C 0.014 175.881 176.094 -0.378 0.000 1.029 419 V CA -0.535 61.580 62.300 -0.309 0.000 0.870 419 V CB 1.664 33.233 31.823 -0.423 0.000 0.984 419 V HN 0.526 nan 8.190 nan 0.000 0.451 420 V N 3.181 122.768 119.914 -0.544 0.000 2.815 420 V HA 0.726 4.834 4.120 -0.019 0.000 0.314 420 V C -0.425 175.167 176.094 -0.837 0.000 1.064 420 V CA -0.978 60.949 62.300 -0.622 0.000 0.952 420 V CB 1.985 33.494 31.823 -0.524 0.000 1.020 420 V HN 0.834 nan 8.190 nan 0.000 0.439 421 M N 3.382 122.466 119.600 -0.860 0.000 2.294 421 M HA 0.611 5.079 4.480 -0.019 0.000 0.335 421 M C -0.534 175.385 176.300 -0.635 0.000 1.079 421 M CA -0.594 54.232 55.300 -0.789 0.000 0.982 421 M CB 1.395 33.433 32.600 -0.937 0.000 1.651 421 M HN 0.918 nan 8.290 nan 0.000 0.437 422 R N 5.729 126.046 120.500 -0.305 0.000 2.451 422 R HA 0.570 4.899 4.340 -0.019 0.000 0.307 422 R C -1.864 174.426 176.300 -0.016 0.000 0.965 422 R CA -0.436 55.613 56.100 -0.085 0.000 0.865 422 R CB 1.032 31.402 30.300 0.116 0.000 1.174 422 R HN 0.800 nan 8.270 nan 0.000 0.455 423 I N 4.934 125.511 120.570 0.012 0.000 2.336 423 I HA 0.298 4.457 4.170 -0.019 0.000 0.292 423 I C 0.042 176.140 176.117 -0.032 0.000 0.991 423 I CA -0.625 60.678 61.300 0.005 0.000 1.227 423 I CB 1.726 39.764 38.000 0.063 0.000 1.366 423 I HN 0.417 nan 8.210 nan 0.000 0.466 424 M N 5.631 125.168 119.600 -0.105 0.000 2.149 424 M HA 0.288 4.756 4.480 -0.019 0.000 0.342 424 M C -1.073 175.184 176.300 -0.072 0.000 1.068 424 M CA -0.387 54.822 55.300 -0.151 0.000 0.991 424 M CB 1.282 33.675 32.600 -0.345 0.000 1.596 424 M HN 0.556 nan 8.290 nan 0.000 0.439 425 C N 5.489 124.822 119.300 0.055 0.000 2.246 425 C HA 0.596 5.045 4.460 -0.019 0.000 0.329 425 C C 0.667 175.768 174.990 0.185 0.000 1.221 425 C CA -0.821 58.319 59.018 0.204 0.000 1.697 425 C CB -0.685 27.198 27.740 0.238 0.000 2.312 425 C HN 0.857 nan 8.230 nan 0.000 0.509 426 R N 1.831 122.408 120.500 0.128 0.000 2.939 426 R HA 0.678 5.007 4.340 -0.019 0.000 0.254 426 R C -0.265 176.063 176.300 0.047 0.000 1.123 426 R CA -1.004 55.118 56.100 0.038 0.000 1.020 426 R CB 0.921 31.126 30.300 -0.159 0.000 1.206 426 R HN 0.608 nan 8.270 nan 0.000 0.491 427 R N 0.018 120.505 120.500 -0.022 0.000 2.480 427 R HA 0.127 4.456 4.340 -0.019 0.000 0.303 427 R C 0.350 176.575 176.300 -0.125 0.000 0.985 427 R CA 1.828 57.874 56.100 -0.090 0.000 1.051 427 R CB -0.254 29.976 30.300 -0.117 0.000 0.935 427 R HN 0.968 nan 8.270 nan 0.000 0.410 428 G N 3.698 112.355 108.800 -0.238 0.000 2.213 428 G HA2 -0.274 3.675 3.960 -0.019 0.000 0.226 428 G HA3 -0.274 3.675 3.960 -0.019 0.000 0.226 428 G C -0.243 174.630 174.900 -0.045 0.000 0.992 428 G CA -0.024 44.922 45.100 -0.258 0.000 0.632 428 G HN 0.590 nan 8.290 nan 0.000 0.511 429 F N 4.017 123.890 119.950 -0.128 0.000 2.499 429 F HA 0.589 5.104 4.527 -0.020 0.000 0.353 429 F C 0.410 176.276 175.800 0.110 0.000 1.196 429 F CA -1.547 56.417 58.000 -0.059 0.000 1.244 429 F CB 0.028 39.022 39.000 -0.010 0.000 1.577 429 F HN 0.060 nan 8.300 nan 0.000 0.614 430 E N 3.267 123.524 120.200 0.096 0.000 2.312 430 E HA 0.062 4.401 4.350 -0.019 0.000 0.259 430 E C 1.257 177.751 176.600 -0.175 0.000 1.122 430 E CA -0.477 55.919 56.400 -0.007 0.000 0.922 430 E CB 0.761 30.523 29.700 0.104 0.000 1.109 430 E HN 0.578 nan 8.360 nan 0.000 0.442 431 M N 1.229 120.712 119.600 -0.194 0.000 2.108 431 M HA -0.226 4.242 4.480 -0.019 0.000 0.257 431 M C 0.997 177.168 176.300 -0.216 0.000 1.071 431 M CA 1.757 56.909 55.300 -0.246 0.000 1.093 431 M CB -0.395 32.044 32.600 -0.268 0.000 1.345 431 M HN 0.383 nan 8.290 nan 0.000 0.403 432 D N -0.860 119.413 120.400 -0.213 0.000 2.158 432 D HA -0.168 4.461 4.640 -0.019 0.000 0.197 432 D C 1.787 177.948 176.300 -0.231 0.000 0.995 432 D CA 1.499 55.340 54.000 -0.265 0.000 0.846 432 D CB -0.295 40.253 40.800 -0.421 0.000 0.941 432 D HN 0.404 nan 8.370 nan 0.000 0.456 433 F N 1.112 121.031 119.950 -0.052 0.000 2.074 433 F HA 0.017 4.532 4.527 -0.020 0.000 0.293 433 F C 2.569 178.421 175.800 0.088 0.000 1.116 433 F CA 0.792 58.879 58.000 0.144 0.000 1.212 433 F CB -1.070 38.096 39.000 0.278 0.000 0.998 433 F HN -0.110 nan 8.300 nan 0.000 0.471 434 A N 0.283 122.996 122.820 -0.178 0.000 1.935 434 A HA -0.341 3.968 4.320 -0.019 0.000 0.224 434 A C 2.237 179.875 177.584 0.090 0.000 1.324 434 A CA 2.388 54.377 52.037 -0.080 0.000 0.686 434 A CB -1.000 17.910 19.000 -0.149 0.000 0.837 434 A HN 0.395 nan 8.150 nan 0.000 0.481 435 E N -1.000 119.255 120.200 0.091 0.000 2.049 435 E HA -0.202 4.137 4.350 -0.019 0.000 0.198 435 E C 2.001 178.667 176.600 0.109 0.000 1.007 435 E CA 1.429 57.893 56.400 0.107 0.000 0.809 435 E CB -0.540 29.183 29.700 0.039 0.000 0.749 435 E HN 0.515 nan 8.360 nan 0.000 0.450 436 L N 1.545 122.869 121.223 0.169 0.000 2.083 436 L HA -0.123 4.206 4.340 -0.019 0.000 0.209 436 L C 2.231 179.263 176.870 0.270 0.000 1.083 436 L CA 1.343 56.348 54.840 0.274 0.000 0.752 436 L CB -1.042 41.271 42.059 0.424 0.000 0.899 436 L HN 0.163 nan 8.230 nan 0.000 0.433 437 L N -1.027 120.225 121.223 0.048 0.000 1.994 437 L HA -0.237 4.092 4.340 -0.019 0.000 0.208 437 L C 2.537 179.293 176.870 -0.190 0.000 1.071 437 L CA 1.913 56.431 54.840 -0.538 0.000 0.745 437 L CB -0.710 40.801 42.059 -0.913 0.000 0.892 437 L HN 0.305 nan 8.230 nan 0.000 0.431 438 L N 0.125 121.299 121.223 -0.082 0.000 2.021 438 L HA -0.324 4.005 4.340 -0.019 0.000 0.215 438 L C 2.614 179.504 176.870 0.033 0.000 1.074 438 L CA 1.985 56.792 54.840 -0.055 0.000 0.760 438 L CB -0.492 41.520 42.059 -0.078 0.000 0.889 438 L HN 0.431 nan 8.230 nan 0.000 0.433 439 E N -0.479 119.761 120.200 0.066 0.000 2.110 439 E HA -0.223 4.116 4.350 -0.019 0.000 0.193 439 E C 1.645 178.318 176.600 0.122 0.000 0.988 439 E CA 1.116 57.573 56.400 0.095 0.000 0.804 439 E CB 0.091 29.855 29.700 0.106 0.000 0.745 439 E HN 0.464 nan 8.360 nan 0.000 0.458 440 D N -0.739 119.746 120.400 0.143 0.000 2.277 440 D HA -0.116 4.513 4.640 -0.019 0.000 0.208 440 D C 1.435 177.805 176.300 0.116 0.000 0.962 440 D CA 0.560 54.657 54.000 0.162 0.000 0.865 440 D CB 0.042 41.023 40.800 0.301 0.000 0.939 440 D HN 0.207 nan 8.370 nan 0.000 0.510 441 Y N 1.969 122.238 120.300 -0.051 0.000 2.206 441 Y HA -0.053 4.486 4.550 -0.019 0.000 0.292 441 Y C 2.091 177.975 175.900 -0.026 0.000 1.123 441 Y CA 1.234 59.295 58.100 -0.064 0.000 1.142 441 Y CB 0.059 38.456 38.460 -0.105 0.000 1.006 441 Y HN -0.233 nan 8.280 nan 0.000 0.518 442 K N 0.092 120.659 120.400 0.279 0.000 2.009 442 K HA -0.218 4.091 4.320 -0.019 0.000 0.210 442 K C 2.345 179.024 176.600 0.131 0.000 1.049 442 K CA 1.441 57.838 56.287 0.183 0.000 0.929 442 K CB -0.598 31.969 32.500 0.111 0.000 0.714 442 K HN 0.358 nan 8.250 nan 0.000 0.440 443 A N 1.424 124.314 122.820 0.116 0.000 1.881 443 A HA -0.306 4.003 4.320 -0.019 0.000 0.219 443 A C 2.291 179.940 177.584 0.107 0.000 1.215 443 A CA 2.596 54.699 52.037 0.111 0.000 0.648 443 A CB -1.106 17.956 19.000 0.104 0.000 0.832 443 A HN 0.287 nan 8.150 nan 0.000 0.455 444 S N -0.164 115.566 115.700 0.050 0.000 2.368 444 S HA -0.202 4.257 4.470 -0.019 0.000 0.226 444 S C 1.860 176.457 174.600 -0.004 0.000 1.044 444 S CA 1.687 59.880 58.200 -0.012 0.000 1.062 444 S CB -0.663 62.454 63.200 -0.138 0.000 0.931 444 S HN 0.483 nan 8.310 nan 0.000 0.440 445 L N 1.274 122.478 121.223 -0.031 0.000 1.990 445 L HA -0.231 4.098 4.340 -0.019 0.000 0.213 445 L C 2.635 179.550 176.870 0.074 0.000 1.072 445 L CA 1.733 56.559 54.840 -0.023 0.000 0.755 445 L CB -0.542 41.565 42.059 0.079 0.000 0.889 445 L HN 0.311 nan 8.230 nan 0.000 0.432 446 K N -0.785 119.680 120.400 0.108 0.000 2.103 446 K HA -0.267 4.042 4.320 -0.019 0.000 0.207 446 K C 2.222 178.915 176.600 0.156 0.000 1.048 446 K CA 1.699 58.057 56.287 0.118 0.000 0.930 446 K CB -0.231 32.337 32.500 0.113 0.000 0.716 446 K HN 0.231 nan 8.250 nan 0.000 0.444 447 Y N 0.819 121.160 120.300 0.070 0.000 2.263 447 Y HA -0.125 4.414 4.550 -0.018 0.000 0.292 447 Y C 1.723 177.725 175.900 0.169 0.000 1.130 447 Y CA 1.248 59.413 58.100 0.107 0.000 1.179 447 Y CB 0.089 38.550 38.460 0.001 0.000 0.998 447 Y HN -0.019 nan 8.280 nan 0.000 0.532 448 L N -1.187 120.193 121.223 0.262 0.000 2.093 448 L HA -0.195 4.134 4.340 -0.019 0.000 0.208 448 L C 2.789 179.753 176.870 0.157 0.000 1.085 448 L CA 1.434 56.398 54.840 0.207 0.000 0.755 448 L CB -0.809 41.322 42.059 0.120 0.000 0.904 448 L HN 0.145 nan 8.230 nan 0.000 0.435 449 S N -0.140 115.638 115.700 0.130 0.000 2.365 449 S HA -0.231 4.228 4.470 -0.019 0.000 0.225 449 S C 1.613 176.223 174.600 0.017 0.000 1.039 449 S CA 1.903 60.157 58.200 0.090 0.000 1.033 449 S CB -0.232 63.019 63.200 0.084 0.000 0.887 449 S HN 0.431 nan 8.310 nan 0.000 0.447 450 D N -0.169 120.214 120.400 -0.028 0.000 2.348 450 D HA 0.027 4.656 4.640 -0.019 0.000 0.216 450 D C -0.039 175.986 176.300 -0.457 0.000 0.970 450 D CA 0.771 54.642 54.000 -0.215 0.000 0.889 450 D CB -0.154 40.493 40.800 -0.255 0.000 0.912 450 D HN 0.545 nan 8.370 nan 0.000 0.524 451 H N -0.900 118.070 119.070 -0.167 0.000 2.317 451 H HA 0.219 4.764 4.556 -0.018 0.000 0.231 451 H C -1.693 173.623 175.328 -0.020 0.000 1.442 451 H CA -1.496 54.474 56.048 -0.130 0.000 1.336 451 H CB 1.103 30.727 29.762 -0.231 0.000 1.533 451 H HN -0.057 nan 8.280 nan 0.000 0.522 452 P HA -0.161 nan 4.420 nan 0.000 0.219 452 P C 1.200 178.543 177.300 0.071 0.000 1.146 452 P CA 1.120 64.253 63.100 0.055 0.000 0.808 452 P CB 0.470 32.180 31.700 0.016 0.000 0.779 453 K N -0.571 119.870 120.400 0.068 0.000 2.280 453 K HA -0.044 4.264 4.320 -0.019 0.000 0.202 453 K C 1.967 178.618 176.600 0.085 0.000 1.047 453 K CA 0.680 57.007 56.287 0.067 0.000 0.942 453 K CB -0.578 31.958 32.500 0.060 0.000 0.739 453 K HN 0.174 nan 8.250 nan 0.000 0.457 454 L N 1.008 122.301 121.223 0.117 0.000 2.191 454 L HA -0.157 4.172 4.340 -0.019 0.000 0.212 454 L C 1.321 178.262 176.870 0.117 0.000 1.103 454 L CA 0.666 55.582 54.840 0.126 0.000 0.769 454 L CB -0.272 41.888 42.059 0.169 0.000 0.908 454 L HN 0.375 nan 8.230 nan 0.000 0.438 455 Q N 0.028 119.900 119.800 0.119 0.000 2.286 455 Q HA 0.049 4.378 4.340 -0.019 0.000 0.290 455 Q C 1.075 177.130 176.000 0.093 0.000 1.049 455 Q CA 0.863 56.739 55.803 0.121 0.000 0.923 455 Q CB 0.421 29.221 28.738 0.103 0.000 1.183 455 Q HN 0.410 nan 8.270 nan 0.000 0.383 456 G N 3.805 112.669 108.800 0.106 0.000 2.184 456 G HA2 -0.287 3.662 3.960 -0.019 0.000 0.264 456 G HA3 -0.287 3.662 3.960 -0.019 0.000 0.264 456 G C 0.548 175.483 174.900 0.058 0.000 0.975 456 G CA 0.521 45.672 45.100 0.086 0.000 0.642 456 G HN 0.725 nan 8.290 nan 0.000 0.536 457 I N 0.951 121.554 120.570 0.055 0.000 2.333 457 I HA 0.223 4.382 4.170 -0.019 0.000 0.246 457 I C 2.030 178.143 176.117 -0.007 0.000 1.106 457 I CA 0.967 62.282 61.300 0.025 0.000 1.411 457 I CB -0.311 37.709 38.000 0.033 0.000 1.082 457 I HN 0.390 nan 8.210 nan 0.000 0.420 458 A N 1.882 124.703 122.820 0.002 0.000 2.363 458 A HA 0.298 4.607 4.320 -0.019 0.000 0.270 458 A C 0.564 178.018 177.584 -0.218 0.000 1.121 458 A CA -0.170 51.833 52.037 -0.056 0.000 0.800 458 A CB 0.156 19.162 19.000 0.010 0.000 1.052 458 A HN 0.522 nan 8.150 nan 0.000 0.493 459 Q N 1.284 120.844 119.800 -0.400 0.000 1.950 459 Q HA 0.173 4.502 4.340 -0.019 0.000 0.207 459 Q C -0.572 175.012 176.000 -0.693 0.000 0.813 459 Q CA -0.427 54.883 55.803 -0.822 0.000 0.989 459 Q CB 0.008 28.496 28.738 -0.417 0.000 1.241 459 Q HN 0.577 nan 8.270 nan 0.000 0.418 460 Q N 1.879 121.427 119.800 -0.419 0.000 2.274 460 Q HA 0.333 4.662 4.340 -0.019 0.000 0.256 460 Q C -0.842 175.149 176.000 -0.017 0.000 0.927 460 Q CA -0.077 55.629 55.803 -0.162 0.000 0.939 460 Q CB 1.055 29.762 28.738 -0.053 0.000 1.201 460 Q HN 0.162 nan 8.270 nan 0.000 0.426 461 N N 0.964 119.722 118.700 0.097 0.000 2.492 461 N HA 0.124 4.852 4.740 -0.019 0.000 0.260 461 N C -0.782 174.865 175.510 0.229 0.000 1.215 461 N CA 0.248 53.455 53.050 0.262 0.000 0.923 461 N CB 0.709 39.328 38.487 0.220 0.000 1.092 461 N HN 0.437 nan 8.380 nan 0.000 0.448 462 S N 1.105 116.978 115.700 0.288 0.000 2.610 462 S HA 0.248 4.707 4.470 -0.019 0.000 0.273 462 S C -0.057 174.672 174.600 0.216 0.000 1.274 462 S CA -0.616 57.736 58.200 0.254 0.000 1.023 462 S CB 0.308 63.671 63.200 0.270 0.000 0.962 462 S HN 0.430 nan 8.310 nan 0.000 0.523 463 F N 3.287 123.286 119.950 0.080 0.000 2.569 463 F HA 0.037 4.554 4.527 -0.018 0.000 0.395 463 F C 1.385 177.173 175.800 -0.018 0.000 1.028 463 F CA 0.380 58.413 58.000 0.055 0.000 1.158 463 F CB 0.258 39.303 39.000 0.075 0.000 1.023 463 F HN 0.638 nan 8.300 nan 0.000 0.547 464 K N 3.851 123.838 120.400 -0.689 0.000 2.391 464 K HA 0.077 4.386 4.320 -0.019 0.000 0.197 464 K C 1.098 177.285 176.600 -0.690 0.000 1.087 464 K CA 0.149 55.959 56.287 -0.795 0.000 1.012 464 K CB -0.058 31.646 32.500 -1.327 0.000 0.925 464 K HN 0.610 nan 8.250 nan 0.000 0.547 465 H N 0.619 119.198 119.070 -0.818 0.000 2.529 465 H HA 0.111 4.656 4.556 -0.019 0.000 0.277 465 H C 0.279 175.435 175.328 -0.286 0.000 0.999 465 H CA 1.172 56.918 56.048 -0.502 0.000 1.256 465 H CB 0.805 30.277 29.762 -0.485 0.000 1.402 465 H HN 0.265 nan 8.280 nan 0.000 0.566 466 T N 0.000 114.536 114.554 -0.031 0.000 3.816 466 T HA 0.000 4.339 4.350 -0.019 0.000 0.228 466 T CA 0.000 62.249 62.100 0.248 0.000 1.349 466 T CB 0.000 68.949 68.868 0.135 0.000 0.612 466 T HN 0.000 nan 8.240 nan 0.000 0.658