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 2wkw_1_B DATA FIRST_RESID 8 DATA SEQUENCE TPAGPLTLSG QGSFFVGGRD VTSETLSLSP KYDAHGTVTV DQMYVRYQIP DATA SEQUENCE QRAKRYPITL IHGCCLTGMT WETTPDGRMG WDEYFLRKGY STYVIDQSGR DATA SEQUENCE GRSATDISAI NAVKLGKAPA SSLPDLFAAG HEAAWAIFRF GPRYPDAFKD DATA SEQUENCE TQFPVQAQAE LWQQMVPDWL GSMPTPNPTV ANLSKLAIKL DGTVLLSHSQ DATA SEQUENCE SGIYPFQTAA MNPKGITAIV SVEPGEcPKP EDVKPLTSIP VLVVFGDHIE DATA SEQUENCE EFPRWAPRLK AcHAFIDALN AAGGKGQLMS LPALGVHGNS HMMMQDRNNL DATA SEQUENCE QVADLILDWI GRNTA 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 8 T HA 0.000 nan 4.350 nan 0.000 0.228 8 T C 0.000 174.752 174.700 0.086 0.000 1.109 8 T CA 0.000 62.127 62.100 0.045 0.000 1.349 8 T CB 0.000 68.871 68.868 0.004 0.000 0.612 9 P HA 0.482 nan 4.420 nan 0.000 0.258 9 P C -0.032 177.317 177.300 0.081 0.000 1.214 9 P CA -0.051 63.118 63.100 0.115 0.000 0.872 9 P CB 0.064 31.848 31.700 0.140 0.000 0.890 10 A N 3.044 125.895 122.820 0.052 0.000 2.250 10 A HA 0.786 5.103 4.320 -0.005 0.000 0.283 10 A C 0.835 178.437 177.584 0.030 0.000 1.206 10 A CA 0.293 52.351 52.037 0.036 0.000 0.840 10 A CB -0.254 18.760 19.000 0.023 0.000 1.220 10 A HN 0.799 nan 8.150 nan 0.000 0.505 11 G N -1.197 107.616 108.800 0.021 0.000 2.728 11 G HA2 0.076 4.033 3.960 -0.005 0.000 0.294 11 G HA3 0.076 4.033 3.960 -0.005 0.000 0.294 11 G C -2.430 172.480 174.900 0.017 0.000 1.342 11 G CA -0.290 44.820 45.100 0.017 0.000 0.866 11 G HN 1.034 nan 8.290 nan 0.000 0.534 12 P HA 0.625 nan 4.420 nan 0.000 0.276 12 P C -0.816 176.492 177.300 0.013 0.000 1.252 12 P CA -0.499 62.607 63.100 0.011 0.000 0.802 12 P CB 1.435 33.139 31.700 0.007 0.000 1.035 13 L N 0.610 121.840 121.223 0.012 0.000 2.356 13 L HA 0.486 4.823 4.340 -0.005 0.000 0.277 13 L C -0.669 176.205 176.870 0.006 0.000 0.996 13 L CA 0.002 54.850 54.840 0.013 0.000 0.822 13 L CB 1.675 43.745 42.059 0.019 0.000 1.256 13 L HN 0.288 nan 8.230 nan 0.000 0.413 14 T N 6.345 120.901 114.554 0.004 0.000 2.771 14 T HA 0.594 4.941 4.350 -0.005 0.000 0.281 14 T C -0.322 174.378 174.700 0.001 0.000 0.982 14 T CA -0.233 61.867 62.100 0.001 0.000 0.978 14 T CB 0.755 69.622 68.868 -0.001 0.000 0.930 14 T HN 0.466 nan 8.240 nan 0.000 0.447 15 L N 2.458 123.681 121.223 -0.000 0.000 2.287 15 L HA 0.406 4.743 4.340 -0.005 0.000 0.287 15 L C 1.597 178.471 176.870 0.007 0.000 1.022 15 L CA -0.605 54.235 54.840 0.001 0.000 0.814 15 L CB 1.623 43.677 42.059 -0.009 0.000 1.217 15 L HN 0.669 nan 8.230 nan 0.000 0.420 16 S N 2.213 117.922 115.700 0.014 0.000 2.402 16 S HA 0.079 4.546 4.470 -0.005 0.000 0.229 16 S C 0.651 175.274 174.600 0.038 0.000 1.021 16 S CA 1.008 59.220 58.200 0.020 0.000 0.974 16 S CB 0.107 63.318 63.200 0.017 0.000 0.800 16 S HN 0.871 nan 8.310 nan 0.000 0.484 17 G N -0.147 108.686 108.800 0.055 0.000 2.698 17 G HA2 0.592 4.549 3.960 -0.005 0.000 0.293 17 G HA3 0.592 4.549 3.960 -0.005 0.000 0.293 17 G C -1.860 173.066 174.900 0.044 0.000 1.437 17 G CA -0.750 44.406 45.100 0.094 0.000 0.852 17 G HN 0.528 nan 8.290 nan 0.000 0.499 18 Q N -0.476 119.291 119.800 -0.054 0.000 2.435 18 Q HA 0.811 5.148 4.340 -0.005 0.000 0.282 18 Q C -0.415 175.209 176.000 -0.626 0.000 1.020 18 Q CA -0.762 54.808 55.803 -0.389 0.000 0.820 18 Q CB 2.277 30.865 28.738 -0.250 0.000 1.436 18 Q HN 1.777 nan 8.270 nan 0.000 0.395 19 G N 0.366 108.414 108.800 -1.254 0.000 2.341 19 G HA2 0.580 4.537 3.960 -0.005 0.000 0.299 19 G HA3 0.580 4.537 3.960 -0.005 0.000 0.299 19 G C -1.573 172.985 174.900 -0.569 0.000 1.274 19 G CA -0.439 44.236 45.100 -0.708 0.000 0.853 19 G HN 0.645 nan 8.290 nan 0.000 0.493 20 S N -0.995 114.663 115.700 -0.071 0.000 2.541 20 S HA 0.879 5.346 4.470 -0.005 0.000 0.271 20 S C -1.200 173.473 174.600 0.122 0.000 1.133 20 S CA -0.458 57.655 58.200 -0.145 0.000 0.876 20 S CB 1.658 64.809 63.200 -0.081 0.000 1.105 20 S HN 1.575 nan 8.310 nan 0.000 0.470 21 F N -0.527 119.367 119.950 -0.093 0.000 2.817 21 F HA 0.849 5.373 4.527 -0.005 0.000 0.317 21 F C -2.245 173.452 175.800 -0.172 0.000 1.168 21 F CA -1.540 56.480 58.000 0.033 0.000 0.911 21 F CB 0.545 39.619 39.000 0.123 0.000 1.337 21 F HN 0.420 nan 8.300 nan 0.000 0.464 22 F N 0.844 121.005 119.950 0.352 0.000 2.538 22 F HA 0.783 5.308 4.527 -0.004 0.000 0.325 22 F C -0.466 175.529 175.800 0.326 0.000 1.066 22 F CA -1.248 56.891 58.000 0.232 0.000 0.946 22 F CB 2.263 41.373 39.000 0.183 0.000 1.199 22 F HN 0.386 nan 8.300 nan 0.000 0.473 23 V N 1.745 121.894 119.914 0.392 0.000 2.495 23 V HA 0.790 4.907 4.120 -0.005 0.000 0.298 23 V C 0.389 176.614 176.094 0.218 0.000 1.031 23 V CA -0.247 62.225 62.300 0.286 0.000 0.871 23 V CB 0.799 32.757 31.823 0.225 0.000 0.988 23 V HN 1.105 nan 8.190 nan 0.000 0.432 24 G N 3.460 112.356 108.800 0.159 0.000 2.562 24 G HA2 0.373 4.330 3.960 -0.005 0.000 0.250 24 G HA3 0.373 4.330 3.960 -0.005 0.000 0.250 24 G C 0.435 175.397 174.900 0.104 0.000 1.269 24 G CA -0.188 44.979 45.100 0.111 0.000 0.919 24 G HN 2.628 nan 8.290 nan 0.000 0.574 25 G N -1.620 107.226 108.800 0.077 0.000 2.650 25 G HA2 0.546 4.503 3.960 -0.005 0.000 0.686 25 G HA3 0.546 4.503 3.960 -0.005 0.000 0.686 25 G C -0.464 174.458 174.900 0.035 0.000 1.205 25 G CA 0.608 45.740 45.100 0.053 0.000 0.781 25 G HN 2.325 nan 8.290 nan 0.000 0.648 26 R N 0.263 120.778 120.500 0.024 0.000 2.744 26 R HA 0.708 5.045 4.340 -0.005 0.000 0.279 26 R C -1.602 174.705 176.300 0.012 0.000 0.977 26 R CA -1.072 55.040 56.100 0.020 0.000 0.906 26 R CB 2.042 32.355 30.300 0.022 0.000 1.197 26 R HN 0.303 nan 8.270 nan 0.000 0.463 27 D N 2.327 122.734 120.400 0.011 0.000 2.277 27 D HA 0.230 4.867 4.640 -0.005 0.000 0.249 27 D C -0.246 176.061 176.300 0.012 0.000 1.134 27 D CA -0.191 53.814 54.000 0.008 0.000 0.863 27 D CB 1.893 42.699 40.800 0.009 0.000 1.143 27 D HN 0.451 nan 8.370 nan 0.000 0.458 28 V N 0.406 120.327 119.914 0.011 0.000 2.555 28 V HA 0.624 4.741 4.120 -0.005 0.000 0.302 28 V C 0.102 176.207 176.094 0.019 0.000 1.038 28 V CA -0.597 61.713 62.300 0.017 0.000 0.887 28 V CB 1.899 33.733 31.823 0.018 0.000 0.991 28 V HN 0.351 nan 8.190 nan 0.000 0.434 29 T N 4.456 119.025 114.554 0.025 0.000 2.771 29 T HA 0.521 4.868 4.350 -0.005 0.000 0.291 29 T C -0.014 174.707 174.700 0.034 0.000 0.954 29 T CA 0.186 62.306 62.100 0.034 0.000 1.045 29 T CB 1.019 69.911 68.868 0.040 0.000 0.917 29 T HN 1.063 nan 8.240 nan 0.000 0.484 30 S N 1.798 117.517 115.700 0.032 0.000 2.568 30 S HA 0.402 4.869 4.470 -0.005 0.000 0.293 30 S C 0.343 174.937 174.600 -0.009 0.000 1.089 30 S CA -0.840 57.367 58.200 0.011 0.000 0.945 30 S CB 1.098 64.296 63.200 -0.003 0.000 1.077 30 S HN 0.822 nan 8.310 nan 0.000 0.485 31 E N 0.792 120.954 120.200 -0.062 0.000 2.693 31 E HA 0.167 4.514 4.350 -0.005 0.000 0.214 31 E C -0.023 176.414 176.600 -0.271 0.000 0.990 31 E CA -0.222 56.023 56.400 -0.258 0.000 1.047 31 E CB 0.117 29.719 29.700 -0.164 0.000 1.039 31 E HN 0.534 nan 8.360 nan 0.000 0.475 32 T N -1.775 112.699 114.554 -0.134 0.000 3.487 32 T HA 0.329 4.676 4.350 -0.005 0.000 0.287 32 T C 1.081 175.747 174.700 -0.056 0.000 1.004 32 T CA -0.444 61.603 62.100 -0.089 0.000 0.977 32 T CB -0.345 68.496 68.868 -0.045 0.000 1.180 32 T HN 0.089 nan 8.240 nan 0.000 0.490 33 L N 0.602 121.787 121.223 -0.063 0.000 2.291 33 L HA 0.227 4.564 4.340 -0.005 0.000 0.214 33 L C 1.265 178.112 176.870 -0.039 0.000 1.120 33 L CA 0.560 55.375 54.840 -0.041 0.000 0.799 33 L CB -0.001 42.038 42.059 -0.033 0.000 0.925 33 L HN 0.436 nan 8.230 nan 0.000 0.446 34 S N -1.377 114.307 115.700 -0.026 0.000 2.549 34 S HA 0.505 4.972 4.470 -0.005 0.000 0.280 34 S C 0.154 174.761 174.600 0.011 0.000 1.109 34 S CA -0.723 57.477 58.200 -0.001 0.000 0.905 34 S CB 1.673 64.911 63.200 0.064 0.000 1.081 34 S HN 0.099 nan 8.310 nan 0.000 0.477 35 L N 2.271 123.508 121.223 0.023 0.000 2.616 35 L HA 0.365 4.702 4.340 -0.005 0.000 0.229 35 L C 1.068 177.967 176.870 0.048 0.000 1.110 35 L CA -0.057 54.798 54.840 0.026 0.000 0.884 35 L CB 0.410 42.479 42.059 0.018 0.000 1.115 35 L HN 0.560 nan 8.230 nan 0.000 0.481 36 S N 0.422 116.174 115.700 0.086 0.000 2.554 36 S HA 0.325 4.792 4.470 -0.005 0.000 0.278 36 S C -1.724 172.933 174.600 0.096 0.000 1.242 36 S CA -1.280 56.984 58.200 0.107 0.000 1.051 36 S CB 1.215 64.526 63.200 0.186 0.000 0.986 36 S HN -0.103 nan 8.310 nan 0.000 0.502 37 P HA 0.097 nan 4.420 nan 0.000 0.237 37 P C 0.542 177.838 177.300 -0.007 0.000 1.178 37 P CA 0.659 63.777 63.100 0.030 0.000 0.766 37 P CB 0.095 31.805 31.700 0.016 0.000 0.876 38 K N -1.650 118.732 120.400 -0.030 0.000 2.365 38 K HA -0.028 4.289 4.320 -0.005 0.000 0.199 38 K C 0.015 176.344 176.600 -0.452 0.000 1.045 38 K CA 0.807 56.964 56.287 -0.218 0.000 0.962 38 K CB -0.088 32.263 32.500 -0.249 0.000 0.759 38 K HN 0.269 nan 8.250 nan 0.000 0.469 39 Y N -0.089 120.218 120.300 0.012 0.000 2.499 39 Y HA 0.161 4.713 4.550 0.003 0.000 0.347 39 Y C -0.151 175.761 175.900 0.021 0.000 0.987 39 Y CA -1.633 56.475 58.100 0.014 0.000 1.044 39 Y CB 1.280 39.744 38.460 0.007 0.000 1.245 39 Y HN -0.163 nan 8.280 nan 0.000 0.461 40 D N 1.221 121.731 120.400 0.183 0.000 2.348 40 D HA 0.225 4.862 4.640 -0.005 0.000 0.253 40 D C 0.576 176.943 176.300 0.112 0.000 1.161 40 D CA 0.304 54.391 54.000 0.145 0.000 0.876 40 D CB 1.803 42.689 40.800 0.144 0.000 1.160 40 D HN 0.766 nan 8.370 nan 0.000 0.459 41 A N 4.048 126.893 122.820 0.041 0.000 2.119 41 A HA -0.084 4.233 4.320 -0.005 0.000 0.216 41 A C 0.404 177.869 177.584 -0.198 0.000 1.152 41 A CA 0.721 52.700 52.037 -0.097 0.000 0.708 41 A CB -0.376 18.517 19.000 -0.178 0.000 0.805 41 A HN 0.663 nan 8.150 nan 0.000 0.460 42 H N -0.875 118.216 119.070 0.036 0.000 2.604 42 H HA 0.572 5.124 4.556 -0.006 0.000 0.306 42 H C 0.650 175.994 175.328 0.027 0.000 1.075 42 H CA 0.757 56.821 56.048 0.027 0.000 1.357 42 H CB 1.100 30.876 29.762 0.023 0.000 1.426 42 H HN 0.418 nan 8.280 nan 0.000 0.470 43 G N 1.073 109.939 108.800 0.109 0.000 2.430 43 G HA2 0.353 4.310 3.960 -0.005 0.000 0.300 43 G HA3 0.353 4.310 3.960 -0.005 0.000 0.300 43 G C -1.234 173.693 174.900 0.045 0.000 1.330 43 G CA -0.943 44.200 45.100 0.072 0.000 0.813 43 G HN 0.483 nan 8.290 nan 0.000 0.487 44 T N 0.388 114.960 114.554 0.031 0.000 2.794 44 T HA 0.658 5.005 4.350 -0.005 0.000 0.280 44 T C 0.244 174.947 174.700 0.004 0.000 0.987 44 T CA -0.261 61.850 62.100 0.019 0.000 0.993 44 T CB 1.283 70.162 68.868 0.018 0.000 0.939 44 T HN 1.479 nan 8.240 nan 0.000 0.449 45 V N 0.521 120.433 119.914 -0.003 0.000 2.960 45 V HA 0.836 4.953 4.120 -0.005 0.000 0.315 45 V C -0.264 175.817 176.094 -0.022 0.000 1.087 45 V CA -0.911 61.377 62.300 -0.020 0.000 0.982 45 V CB 1.949 33.755 31.823 -0.028 0.000 1.039 45 V HN 0.785 nan 8.190 nan 0.000 0.437 46 T N 3.083 117.613 114.554 -0.040 0.000 2.767 46 T HA 0.694 5.041 4.350 -0.005 0.000 0.284 46 T C -0.123 174.549 174.700 -0.047 0.000 0.973 46 T CA -0.222 61.854 62.100 -0.040 0.000 0.996 46 T CB 1.062 69.895 68.868 -0.058 0.000 0.927 46 T HN 1.369 nan 8.240 nan 0.000 0.456 47 V N -0.016 119.885 119.914 -0.022 0.000 3.074 47 V HA 0.711 4.828 4.120 -0.005 0.000 0.314 47 V C -0.251 175.850 176.094 0.011 0.000 1.117 47 V CA -0.939 61.351 62.300 -0.017 0.000 1.014 47 V CB 1.884 33.702 31.823 -0.010 0.000 1.057 47 V HN 0.722 nan 8.190 nan 0.000 0.438 48 D N -0.923 119.490 120.400 0.023 0.000 2.792 48 D HA -0.151 4.486 4.640 -0.005 0.000 0.192 48 D C 0.725 177.077 176.300 0.086 0.000 1.007 48 D CA 1.686 55.717 54.000 0.052 0.000 1.020 48 D CB -0.815 40.013 40.800 0.046 0.000 1.089 48 D HN 1.115 nan 8.370 nan 0.000 0.438 49 Q N 0.761 120.620 119.800 0.097 0.000 2.428 49 Q HA 0.124 4.461 4.340 -0.005 0.000 0.276 49 Q C 0.260 176.436 176.000 0.293 0.000 1.059 49 Q CA 0.315 56.229 55.803 0.184 0.000 0.923 49 Q CB 0.905 29.736 28.738 0.155 0.000 1.283 49 Q HN 0.518 nan 8.270 nan 0.000 0.447 50 M N 3.165 122.965 119.600 0.334 0.000 2.114 50 M HA 0.241 4.718 4.480 -0.005 0.000 0.332 50 M C -1.641 174.773 176.300 0.189 0.000 1.014 50 M CA -0.980 54.480 55.300 0.267 0.000 0.956 50 M CB 1.085 33.777 32.600 0.154 0.000 1.551 50 M HN 0.703 nan 8.290 nan 0.000 0.427 51 Y N 5.323 125.579 120.300 -0.073 0.000 2.526 51 Y HA 0.413 4.960 4.550 -0.005 0.000 0.330 51 Y C -1.389 174.255 175.900 -0.426 0.000 1.156 51 Y CA 0.225 57.931 58.100 -0.656 0.000 1.419 51 Y CB 0.549 38.776 38.460 -0.389 0.000 1.250 51 Y HN 0.447 nan 8.280 nan 0.000 0.540 52 V N 7.978 127.161 119.914 -1.218 0.000 2.577 52 V HA 0.470 4.587 4.120 -0.005 0.000 0.303 52 V C -0.668 174.700 176.094 -1.210 0.000 1.042 52 V CA -1.068 60.617 62.300 -1.026 0.000 0.872 52 V CB 1.694 32.902 31.823 -1.026 0.000 0.998 52 V HN 0.733 nan 8.190 nan 0.000 0.423 53 R N 3.898 123.914 120.500 -0.806 0.000 2.437 53 R HA 0.663 5.000 4.340 -0.005 0.000 0.310 53 R C -1.423 174.684 176.300 -0.321 0.000 0.955 53 R CA -0.524 55.243 56.100 -0.555 0.000 0.851 53 R CB 1.397 31.486 30.300 -0.352 0.000 1.161 53 R HN 0.789 nan 8.270 nan 0.000 0.446 54 Y N 0.413 120.491 120.300 -0.371 0.000 2.524 54 Y HA 0.560 5.106 4.550 -0.005 0.000 0.344 54 Y C -1.169 174.539 175.900 -0.320 0.000 1.012 54 Y CA -1.031 56.757 58.100 -0.520 0.000 1.068 54 Y CB 1.789 39.700 38.460 -0.916 0.000 1.249 54 Y HN 0.448 nan 8.280 nan 0.000 0.468 55 Q N 3.360 123.047 119.800 -0.188 0.000 2.331 55 Q HA 0.606 4.943 4.340 -0.005 0.000 0.272 55 Q C -1.601 174.400 176.000 0.001 0.000 1.062 55 Q CA -0.797 54.947 55.803 -0.100 0.000 0.806 55 Q CB 3.283 31.971 28.738 -0.084 0.000 1.312 55 Q HN 0.811 nan 8.270 nan 0.000 0.431 56 I N 4.114 124.716 120.570 0.053 0.000 2.410 56 I HA 0.388 4.555 4.170 -0.005 0.000 0.286 56 I C -2.268 173.871 176.117 0.037 0.000 1.009 56 I CA -2.162 59.179 61.300 0.068 0.000 1.111 56 I CB 1.812 39.878 38.000 0.110 0.000 1.262 56 I HN 0.314 nan 8.210 nan 0.000 0.443 57 P HA 0.173 nan 4.420 nan 0.000 0.278 57 P C -1.055 176.242 177.300 -0.005 0.000 1.266 57 P CA -0.586 62.518 63.100 0.007 0.000 0.807 57 P CB 0.671 32.371 31.700 0.000 0.000 1.094 58 Q N 0.283 120.075 119.800 -0.013 0.000 2.392 58 Q HA 0.086 4.423 4.340 -0.005 0.000 0.262 58 Q C 0.310 176.286 176.000 -0.040 0.000 1.003 58 Q CA 0.107 55.897 55.803 -0.021 0.000 0.888 58 Q CB 0.075 28.801 28.738 -0.019 0.000 1.260 58 Q HN 0.323 nan 8.270 nan 0.000 0.435 59 R N -0.365 120.108 120.500 -0.045 0.000 3.251 59 R HA -0.222 4.115 4.340 -0.005 0.000 0.249 59 R C -0.551 175.695 176.300 -0.090 0.000 0.949 59 R CA 0.258 56.319 56.100 -0.064 0.000 0.645 59 R CB -2.080 28.181 30.300 -0.064 0.000 1.065 59 R HN 0.688 nan 8.270 nan 0.000 0.452 60 A N 1.542 124.314 122.820 -0.079 0.000 2.531 60 A HA 0.124 4.441 4.320 -0.005 0.000 0.236 60 A C 0.695 178.186 177.584 -0.154 0.000 1.062 60 A CA 0.201 52.178 52.037 -0.100 0.000 0.760 60 A CB 0.363 19.336 19.000 -0.045 0.000 0.995 60 A HN 0.334 nan 8.150 nan 0.000 0.501 61 K N 0.569 120.823 120.400 -0.243 0.000 2.336 61 K HA 0.034 4.351 4.320 -0.005 0.000 0.262 61 K C 1.298 177.765 176.600 -0.223 0.000 0.992 61 K CA -0.119 55.994 56.287 -0.290 0.000 0.927 61 K CB 0.425 32.611 32.500 -0.524 0.000 0.956 61 K HN 0.729 nan 8.250 nan 0.000 0.495 62 R N 1.293 121.624 120.500 -0.282 0.000 2.103 62 R HA -0.154 4.183 4.340 -0.005 0.000 0.242 62 R C -0.180 175.817 176.300 -0.503 0.000 1.142 62 R CA 1.814 57.639 56.100 -0.458 0.000 0.960 62 R CB -0.202 29.675 30.300 -0.704 0.000 0.858 62 R HN 0.527 nan 8.270 nan 0.000 0.439 63 Y N 0.235 120.534 120.300 -0.003 0.000 2.328 63 Y HA 0.460 5.007 4.550 -0.005 0.000 0.337 63 Y C -2.002 173.971 175.900 0.121 0.000 0.966 63 Y CA -3.513 54.612 58.100 0.041 0.000 1.136 63 Y CB 1.328 39.809 38.460 0.034 0.000 1.170 63 Y HN 0.062 nan 8.280 nan 0.000 0.470 64 P HA 0.251 nan 4.420 nan 0.000 0.274 64 P C -0.625 176.822 177.300 0.245 0.000 1.246 64 P CA -0.273 63.006 63.100 0.299 0.000 0.795 64 P CB 0.997 32.914 31.700 0.362 0.000 1.006 65 I N 0.454 121.161 120.570 0.228 0.000 2.354 65 I HA 0.246 4.413 4.170 -0.005 0.000 0.292 65 I C 0.086 176.298 176.117 0.158 0.000 0.989 65 I CA -0.278 61.086 61.300 0.106 0.000 1.188 65 I CB 1.447 39.424 38.000 -0.038 0.000 1.342 65 I HN 0.110 nan 8.210 nan 0.000 0.457 66 T N 7.375 121.975 114.554 0.077 0.000 2.749 66 T HA 0.512 4.859 4.350 -0.005 0.000 0.287 66 T C -0.133 174.529 174.700 -0.064 0.000 0.970 66 T CA -0.410 61.725 62.100 0.058 0.000 0.980 66 T CB 0.554 69.439 68.868 0.027 0.000 0.924 66 T HN 0.273 nan 8.240 nan 0.000 0.456 67 L N 4.778 125.901 121.223 -0.167 0.000 2.282 67 L HA 0.592 4.929 4.340 -0.005 0.000 0.288 67 L C -0.426 176.290 176.870 -0.256 0.000 1.033 67 L CA -0.704 53.811 54.840 -0.542 0.000 0.807 67 L CB 1.011 42.429 42.059 -1.068 0.000 1.209 67 L HN 0.556 nan 8.230 nan 0.000 0.423 68 I N 2.604 123.144 120.570 -0.050 0.000 2.448 68 I HA 0.199 4.366 4.170 -0.005 0.000 0.281 68 I C -0.091 176.282 176.117 0.427 0.000 1.027 68 I CA -0.751 60.651 61.300 0.170 0.000 1.111 68 I CB 1.145 39.184 38.000 0.065 0.000 1.236 68 I HN 0.620 nan 8.210 nan 0.000 0.452 69 H N 3.818 123.236 119.070 0.580 0.000 2.660 69 H HA 0.690 5.242 4.556 -0.005 0.000 0.374 69 H C 0.566 176.016 175.328 0.203 0.000 1.291 69 H CA -0.293 55.983 56.048 0.379 0.000 1.437 69 H CB 0.482 30.356 29.762 0.186 0.000 1.509 69 H HN 0.523 nan 8.280 nan 0.000 0.614 70 G N -0.974 108.027 108.800 0.334 0.000 2.773 70 G HA2 0.283 4.240 3.960 -0.005 0.000 0.186 70 G HA3 0.283 4.240 3.960 -0.005 0.000 0.186 70 G C -0.236 174.832 174.900 0.281 0.000 1.411 70 G CA -0.508 44.683 45.100 0.152 0.000 1.054 70 G HN 1.176 nan 8.290 nan 0.000 0.579 71 C N -2.297 117.114 119.300 0.186 0.000 2.705 71 C HA 0.410 4.867 4.460 -0.005 0.000 0.382 71 C C 1.578 176.718 174.990 0.251 0.000 1.322 71 C CA -0.120 59.034 59.018 0.226 0.000 2.290 71 C CB -0.506 27.342 27.740 0.181 0.000 2.650 71 C HN 1.368 nan 8.230 nan 0.000 0.695 72 C N 1.027 120.477 119.300 0.250 0.000 4.392 72 C HA -0.120 4.337 4.460 -0.005 0.000 0.280 72 C C -0.002 175.076 174.990 0.147 0.000 1.381 72 C CA 0.881 60.026 59.018 0.212 0.000 1.871 72 C CB -3.564 24.323 27.740 0.245 0.000 1.323 72 C HN 0.911 nan 8.230 nan 0.000 0.772 73 L N -1.476 119.792 121.223 0.076 0.000 2.630 73 L HA 0.788 5.125 4.340 -0.005 0.000 0.258 73 L C 0.277 176.921 176.870 -0.378 0.000 1.072 73 L CA 0.149 54.952 54.840 -0.063 0.000 0.885 73 L CB 2.031 44.076 42.059 -0.023 0.000 1.502 73 L HN 0.328 nan 8.230 nan 0.000 0.406 74 T N -3.757 110.524 114.554 -0.454 0.000 2.724 74 T HA 0.381 4.728 4.350 -0.005 0.000 0.274 74 T C 0.957 175.438 174.700 -0.365 0.000 0.984 74 T CA 0.016 61.730 62.100 -0.642 0.000 1.024 74 T CB 1.200 69.936 68.868 -0.220 0.000 1.320 74 T HN 0.679 nan 8.240 nan 0.000 0.555 75 G N 0.247 109.069 108.800 0.036 0.000 2.516 75 G HA2 -0.193 3.764 3.960 -0.005 0.000 0.221 75 G HA3 -0.193 3.764 3.960 -0.005 0.000 0.221 75 G C 1.293 176.277 174.900 0.141 0.000 1.107 75 G CA 1.216 46.496 45.100 0.301 0.000 0.747 75 G HN 0.706 nan 8.290 nan 0.000 0.567 76 M N 1.314 120.912 119.600 -0.002 0.000 2.255 76 M HA -0.109 4.368 4.480 -0.005 0.000 0.259 76 M C 2.364 178.565 176.300 -0.166 0.000 1.071 76 M CA 2.017 57.284 55.300 -0.056 0.000 1.074 76 M CB -1.037 31.520 32.600 -0.072 0.000 1.384 76 M HN 0.116 nan 8.290 nan 0.000 0.415 77 T N -0.151 114.209 114.554 -0.323 0.000 2.653 77 T HA -0.254 4.093 4.350 -0.005 0.000 0.267 77 T C 0.902 175.173 174.700 -0.716 0.000 1.037 77 T CA 2.433 64.136 62.100 -0.662 0.000 1.159 77 T CB -0.644 67.566 68.868 -1.096 0.000 0.859 77 T HN 0.748 nan 8.240 nan 0.000 0.449 78 W N 1.408 122.617 121.300 -0.150 0.000 3.290 78 W HA 0.323 4.980 4.660 -0.005 0.000 0.287 78 W C 1.420 177.855 176.519 -0.140 0.000 1.288 78 W CA -0.777 56.457 57.345 -0.186 0.000 1.725 78 W CB 0.033 29.434 29.460 -0.098 0.000 1.103 78 W HN 0.279 nan 8.180 nan 0.000 0.670 79 E N 0.217 120.439 120.200 0.036 0.000 4.034 79 E HA 0.155 4.502 4.350 -0.005 0.000 0.297 79 E C 0.320 176.893 176.600 -0.045 0.000 1.372 79 E CA -0.415 55.994 56.400 0.016 0.000 1.555 79 E CB -0.098 29.612 29.700 0.016 0.000 1.488 79 E HN -0.338 nan 8.360 nan 0.000 0.782 80 T N 2.075 116.603 114.554 -0.044 0.000 2.891 80 T HA -0.015 4.332 4.350 -0.005 0.000 0.296 80 T C 0.317 174.947 174.700 -0.117 0.000 1.025 80 T CA 0.138 62.197 62.100 -0.069 0.000 1.149 80 T CB -0.083 68.751 68.868 -0.057 0.000 1.007 80 T HN 0.519 nan 8.240 nan 0.000 0.528 81 T N 2.039 116.503 114.554 -0.151 0.000 2.802 81 T HA 0.135 4.482 4.350 -0.005 0.000 0.305 81 T C -1.648 172.934 174.700 -0.197 0.000 1.053 81 T CA -1.611 60.361 62.100 -0.213 0.000 1.058 81 T CB 0.297 69.005 68.868 -0.266 0.000 0.988 81 T HN 0.195 nan 8.240 nan 0.000 0.539 82 P HA -0.085 nan 4.420 nan 0.000 0.218 82 P C 1.012 178.196 177.300 -0.192 0.000 1.146 82 P CA 1.135 64.124 63.100 -0.185 0.000 0.813 82 P CB -0.049 31.543 31.700 -0.180 0.000 0.778 83 D N -2.313 117.941 120.400 -0.244 0.000 2.325 83 D HA 0.111 4.748 4.640 -0.005 0.000 0.225 83 D C 1.183 177.391 176.300 -0.153 0.000 1.096 83 D CA 0.383 54.260 54.000 -0.204 0.000 0.844 83 D CB -0.650 39.998 40.800 -0.254 0.000 0.925 83 D HN 0.203 nan 8.370 nan 0.000 0.513 84 G N 0.686 109.403 108.800 -0.137 0.000 2.141 84 G HA2 -0.270 3.687 3.960 -0.005 0.000 0.231 84 G HA3 -0.270 3.687 3.960 -0.005 0.000 0.231 84 G C 0.194 175.039 174.900 -0.092 0.000 0.984 84 G CA -0.270 44.770 45.100 -0.100 0.000 0.660 84 G HN 0.426 nan 8.290 nan 0.000 0.525 85 R N -0.663 119.768 120.500 -0.115 0.000 2.607 85 R HA 0.682 5.019 4.340 -0.005 0.000 0.261 85 R C 0.933 177.186 176.300 -0.077 0.000 1.051 85 R CA -0.887 55.154 56.100 -0.097 0.000 1.110 85 R CB 0.698 30.925 30.300 -0.122 0.000 1.158 85 R HN 0.303 nan 8.270 nan 0.000 0.543 86 M N 1.217 120.788 119.600 -0.049 0.000 2.260 86 M HA 0.060 4.537 4.480 -0.005 0.000 0.348 86 M C 0.087 176.378 176.300 -0.014 0.000 1.342 86 M CA 0.684 55.978 55.300 -0.010 0.000 1.040 86 M CB 0.533 33.148 32.600 0.025 0.000 1.810 86 M HN 0.759 nan 8.290 nan 0.000 0.453 87 G N 3.457 112.264 108.800 0.013 0.000 2.531 87 G HA2 0.250 4.207 3.960 -0.005 0.000 0.313 87 G HA3 0.250 4.207 3.960 -0.005 0.000 0.313 87 G C -0.257 174.740 174.900 0.162 0.000 1.238 87 G CA -0.582 44.531 45.100 0.022 0.000 0.994 87 G HN 1.002 nan 8.290 nan 0.000 0.493 88 W N -0.715 120.499 121.300 -0.144 0.000 2.374 88 W HA -0.001 4.656 4.660 -0.005 0.000 0.288 88 W C 2.025 178.213 176.519 -0.551 0.000 1.218 88 W CA 0.939 58.023 57.345 -0.434 0.000 1.245 88 W CB -0.463 28.619 29.460 -0.630 0.000 1.126 88 W HN 0.643 nan 8.180 nan 0.000 0.545 89 D N 0.198 120.589 120.400 -0.015 0.000 2.087 89 D HA -0.239 4.398 4.640 -0.005 0.000 0.192 89 D C 1.942 178.278 176.300 0.061 0.000 0.993 89 D CA 2.061 56.061 54.000 -0.000 0.000 0.828 89 D CB -0.354 40.489 40.800 0.072 0.000 0.968 89 D HN 0.275 nan 8.370 nan 0.000 0.448 90 E N -1.775 118.479 120.200 0.089 0.000 2.110 90 E HA -0.236 4.111 4.350 -0.005 0.000 0.193 90 E C 2.090 178.800 176.600 0.183 0.000 0.988 90 E CA 0.703 57.171 56.400 0.113 0.000 0.804 90 E CB -0.311 29.448 29.700 0.098 0.000 0.745 90 E HN 0.392 nan 8.360 nan 0.000 0.458 91 Y N 0.241 120.583 120.300 0.069 0.000 2.163 91 Y HA -0.220 4.327 4.550 -0.005 0.000 0.288 91 Y C 1.859 177.918 175.900 0.265 0.000 1.136 91 Y CA 1.508 59.683 58.100 0.126 0.000 1.147 91 Y CB -0.423 38.101 38.460 0.107 0.000 0.987 91 Y HN 0.086 nan 8.280 nan 0.000 0.509 92 F N -0.575 119.404 119.950 0.048 0.000 2.126 92 F HA -0.236 4.288 4.527 -0.005 0.000 0.299 92 F C 2.338 178.161 175.800 0.038 0.000 1.096 92 F CA 1.066 59.050 58.000 -0.027 0.000 1.255 92 F CB -1.580 37.412 39.000 -0.015 0.000 0.997 92 F HN 0.174 nan 8.300 nan 0.000 0.479 93 L N 0.621 121.988 121.223 0.239 0.000 2.012 93 L HA -0.195 4.142 4.340 -0.005 0.000 0.210 93 L C 2.462 179.369 176.870 0.062 0.000 1.073 93 L CA 1.804 56.723 54.840 0.132 0.000 0.748 93 L CB -0.656 41.459 42.059 0.094 0.000 0.891 93 L HN 0.003 nan 8.230 nan 0.000 0.431 94 R N -0.728 119.792 120.500 0.033 0.000 2.148 94 R HA -0.066 4.271 4.340 -0.005 0.000 0.227 94 R C 1.481 177.735 176.300 -0.076 0.000 1.103 94 R CA 0.776 56.866 56.100 -0.016 0.000 0.983 94 R CB -0.170 30.134 30.300 0.006 0.000 0.874 94 R HN 0.273 nan 8.270 nan 0.000 0.451 95 K N -0.252 120.080 120.400 -0.113 0.000 2.458 95 K HA 0.096 4.413 4.320 -0.005 0.000 0.194 95 K C 0.774 177.336 176.600 -0.064 0.000 1.024 95 K CA 0.688 56.910 56.287 -0.108 0.000 1.108 95 K CB 0.966 33.375 32.500 -0.152 0.000 0.846 95 K HN 0.401 nan 8.250 nan 0.000 0.518 96 G N 1.193 109.960 108.800 -0.055 0.000 2.132 96 G HA2 -0.275 3.682 3.960 -0.005 0.000 0.234 96 G HA3 -0.275 3.682 3.960 -0.005 0.000 0.234 96 G C -0.440 174.328 174.900 -0.220 0.000 0.989 96 G CA -0.182 44.834 45.100 -0.139 0.000 0.676 96 G HN 0.279 nan 8.290 nan 0.000 0.522 97 Y N 1.408 121.683 120.300 -0.042 0.000 2.320 97 Y HA 0.583 5.130 4.550 -0.005 0.000 0.334 97 Y C 1.111 177.035 175.900 0.041 0.000 1.055 97 Y CA -0.311 57.779 58.100 -0.018 0.000 1.143 97 Y CB 1.647 40.062 38.460 -0.074 0.000 1.193 97 Y HN 0.122 nan 8.280 nan 0.000 0.477 98 S N 1.939 117.756 115.700 0.195 0.000 2.549 98 S HA 0.265 4.732 4.470 -0.005 0.000 0.283 98 S C 0.091 174.828 174.600 0.228 0.000 1.320 98 S CA -0.501 57.803 58.200 0.173 0.000 1.058 98 S CB 0.172 63.491 63.200 0.198 0.000 0.882 98 S HN 0.683 nan 8.310 nan 0.000 0.498 99 T N 0.932 115.549 114.554 0.104 0.000 2.841 99 T HA 0.627 4.974 4.350 -0.005 0.000 0.283 99 T C -1.340 173.317 174.700 -0.072 0.000 1.000 99 T CA -0.655 61.523 62.100 0.129 0.000 0.977 99 T CB 0.594 69.539 68.868 0.129 0.000 0.979 99 T HN 0.397 nan 8.240 nan 0.000 0.446 100 Y N 1.725 122.067 120.300 0.070 0.000 2.338 100 Y HA 0.556 5.102 4.550 -0.005 0.000 0.328 100 Y C -0.357 175.520 175.900 -0.038 0.000 0.965 100 Y CA -1.071 57.047 58.100 0.029 0.000 1.208 100 Y CB 1.809 40.291 38.460 0.037 0.000 1.132 100 Y HN 0.580 nan 8.280 nan 0.000 0.469 101 V N 6.134 126.058 119.914 0.017 0.000 2.370 101 V HA 0.439 4.556 4.120 -0.005 0.000 0.283 101 V C 0.093 176.208 176.094 0.035 0.000 1.023 101 V CA -0.807 61.513 62.300 0.033 0.000 0.857 101 V CB 0.876 32.747 31.823 0.079 0.000 0.985 101 V HN 0.653 nan 8.190 nan 0.000 0.443 102 I N 0.951 121.590 120.570 0.115 0.000 2.793 102 I HA 0.726 4.893 4.170 -0.005 0.000 0.313 102 I C -0.575 175.745 176.117 0.339 0.000 0.998 102 I CA -0.394 60.982 61.300 0.127 0.000 1.140 102 I CB 1.428 39.485 38.000 0.095 0.000 1.327 102 I HN 0.307 nan 8.210 nan 0.000 0.491 103 D N 3.544 124.169 120.400 0.374 0.000 2.256 103 D HA 0.250 4.887 4.640 -0.005 0.000 0.240 103 D C -0.576 175.953 176.300 0.381 0.000 1.062 103 D CA -0.177 54.103 54.000 0.466 0.000 0.832 103 D CB 1.467 42.465 40.800 0.330 0.000 1.135 103 D HN 0.579 nan 8.370 nan 0.000 0.484 104 Q N 0.721 120.787 119.800 0.443 0.000 2.369 104 Q HA 0.035 4.372 4.340 -0.005 0.000 0.295 104 Q C 0.133 176.275 176.000 0.236 0.000 1.075 104 Q CA 0.402 56.357 55.803 0.253 0.000 0.941 104 Q CB 0.468 29.361 28.738 0.259 0.000 1.260 104 Q HN 0.387 nan 8.270 nan 0.000 0.417 105 S N 0.926 116.732 115.700 0.177 0.000 2.642 105 S HA 0.056 4.523 4.470 -0.005 0.000 0.308 105 S C 1.060 175.738 174.600 0.130 0.000 1.255 105 S CA 0.745 59.029 58.200 0.141 0.000 1.057 105 S CB 0.031 63.291 63.200 0.101 0.000 0.785 105 S HN 0.955 nan 8.310 nan 0.000 0.500 106 G N 1.849 110.686 108.800 0.063 0.000 2.153 106 G HA2 -0.271 3.686 3.960 -0.005 0.000 0.252 106 G HA3 -0.271 3.686 3.960 -0.005 0.000 0.252 106 G C -0.070 174.807 174.900 -0.039 0.000 0.994 106 G CA 0.646 45.727 45.100 -0.032 0.000 0.698 106 G HN 0.764 nan 8.290 nan 0.000 0.521 107 R N -1.008 119.524 120.500 0.052 0.000 2.725 107 R HA 0.657 4.994 4.340 -0.005 0.000 0.277 107 R C 1.320 177.648 176.300 0.048 0.000 0.987 107 R CA 1.135 57.283 56.100 0.079 0.000 0.901 107 R CB 1.039 31.479 30.300 0.234 0.000 1.207 107 R HN 1.572 nan 8.270 nan 0.000 0.463 108 G N 2.591 111.387 108.800 -0.006 0.000 2.629 108 G HA2 -0.398 3.559 3.960 -0.005 0.000 0.313 108 G HA3 -0.398 3.559 3.960 -0.005 0.000 0.313 108 G C 0.330 175.191 174.900 -0.066 0.000 1.217 108 G CA 0.610 45.687 45.100 -0.039 0.000 0.994 108 G HN 0.630 nan 8.290 nan 0.000 0.549 109 R N 0.799 121.231 120.500 -0.112 0.000 2.313 109 R HA 0.288 4.625 4.340 -0.005 0.000 0.199 109 R C 0.505 176.869 176.300 0.107 0.000 0.958 109 R CA 0.602 56.615 56.100 -0.144 0.000 1.047 109 R CB 0.119 30.072 30.300 -0.578 0.000 0.955 109 R HN 0.238 nan 8.270 nan 0.000 0.481 110 S N 1.374 117.161 115.700 0.145 0.000 2.430 110 S HA 0.379 4.846 4.470 -0.005 0.000 0.289 110 S C 0.005 174.629 174.600 0.040 0.000 1.143 110 S CA -0.744 57.590 58.200 0.223 0.000 1.067 110 S CB 1.524 64.864 63.200 0.233 0.000 0.964 110 S HN 0.311 nan 8.310 nan 0.000 0.485 111 A N 3.767 126.584 122.820 -0.006 0.000 2.520 111 A HA 0.430 4.747 4.320 -0.005 0.000 0.245 111 A C 1.030 178.513 177.584 -0.167 0.000 1.072 111 A CA -0.326 51.645 52.037 -0.110 0.000 0.761 111 A CB -0.248 18.683 19.000 -0.115 0.000 1.004 111 A HN 0.780 nan 8.150 nan 0.000 0.499 112 T N -0.168 114.192 114.554 -0.323 0.000 2.824 112 T HA 0.497 4.844 4.350 -0.005 0.000 0.277 112 T C -0.417 174.133 174.700 -0.250 0.000 0.975 112 T CA -0.428 61.396 62.100 -0.460 0.000 0.966 112 T CB 1.038 69.161 68.868 -1.242 0.000 1.054 112 T HN 0.563 nan 8.240 nan 0.000 0.533 113 D N 0.031 120.357 120.400 -0.123 0.000 2.381 113 D HA 0.332 4.969 4.640 -0.005 0.000 0.235 113 D C 0.558 176.921 176.300 0.104 0.000 1.068 113 D CA -1.115 52.885 54.000 0.001 0.000 0.832 113 D CB 0.680 41.514 40.800 0.056 0.000 1.101 113 D HN 0.509 nan 8.370 nan 0.000 0.515 114 I N 0.973 121.585 120.570 0.070 0.000 3.875 114 I HA 0.231 4.398 4.170 -0.005 0.000 0.329 114 I C 1.478 177.654 176.117 0.098 0.000 1.295 114 I CA -0.056 61.330 61.300 0.144 0.000 1.129 114 I CB -0.218 37.840 38.000 0.097 0.000 1.008 114 I HN 0.078 nan 8.210 nan 0.000 0.413 115 S N 1.881 117.624 115.700 0.071 0.000 2.359 115 S HA -0.157 4.310 4.470 -0.005 0.000 0.224 115 S C 2.283 176.908 174.600 0.042 0.000 1.035 115 S CA 1.711 59.935 58.200 0.040 0.000 1.018 115 S CB -0.452 62.767 63.200 0.031 0.000 0.876 115 S HN 0.727 nan 8.310 nan 0.000 0.448 116 A N 1.053 123.910 122.820 0.061 0.000 1.933 116 A HA -0.029 4.288 4.320 -0.005 0.000 0.218 116 A C 2.055 179.659 177.584 0.033 0.000 1.175 116 A CA 1.135 53.198 52.037 0.043 0.000 0.628 116 A CB -0.670 18.358 19.000 0.046 0.000 0.814 116 A HN 0.486 nan 8.150 nan 0.000 0.444 117 I N 0.091 120.692 120.570 0.052 0.000 2.142 117 I HA -0.271 3.896 4.170 -0.005 0.000 0.240 117 I C 2.116 178.248 176.117 0.024 0.000 1.078 117 I CA 1.398 62.720 61.300 0.036 0.000 1.343 117 I CB -0.432 37.607 38.000 0.065 0.000 1.046 117 I HN 0.253 nan 8.210 nan 0.000 0.405 118 N N 0.950 119.666 118.700 0.027 0.000 2.244 118 N HA -0.105 4.632 4.740 -0.005 0.000 0.183 118 N C 1.854 177.366 175.510 0.003 0.000 1.016 118 N CA 1.426 54.483 53.050 0.012 0.000 0.866 118 N CB -0.424 38.066 38.487 0.004 0.000 0.980 118 N HN 0.368 nan 8.380 nan 0.000 0.430 119 A N 0.543 123.366 122.820 0.004 0.000 1.908 119 A HA -0.118 4.199 4.320 -0.005 0.000 0.218 119 A C 2.444 180.028 177.584 0.001 0.000 1.181 119 A CA 1.519 53.556 52.037 -0.000 0.000 0.627 119 A CB -0.833 18.170 19.000 0.004 0.000 0.818 119 A HN 0.107 nan 8.150 nan 0.000 0.445 120 V N 0.030 119.945 119.914 0.002 0.000 2.307 120 V HA -0.251 3.866 4.120 -0.005 0.000 0.245 120 V C 2.517 178.610 176.094 -0.002 0.000 1.045 120 V CA 2.351 64.649 62.300 -0.002 0.000 1.024 120 V CB -0.651 31.168 31.823 -0.006 0.000 0.651 120 V HN 0.673 nan 8.190 nan 0.000 0.449 121 K N -0.230 120.170 120.400 -0.000 0.000 2.147 121 K HA -0.107 4.210 4.320 -0.005 0.000 0.205 121 K C 1.868 178.468 176.600 0.001 0.000 1.049 121 K CA 1.333 57.620 56.287 0.000 0.000 0.936 121 K CB -0.128 32.373 32.500 0.003 0.000 0.722 121 K HN 0.409 nan 8.250 nan 0.000 0.446 122 L N -0.839 120.384 121.223 -0.000 0.000 2.558 122 L HA 0.133 4.470 4.340 -0.005 0.000 0.225 122 L C 1.226 178.096 176.870 0.002 0.000 1.128 122 L CA 0.496 55.336 54.840 0.000 0.000 0.868 122 L CB 0.253 42.309 42.059 -0.005 0.000 1.006 122 L HN 0.536 nan 8.230 nan 0.000 0.454 123 G N 0.171 108.972 108.800 0.001 0.000 2.179 123 G HA2 -0.310 3.647 3.960 -0.005 0.000 0.260 123 G HA3 -0.310 3.647 3.960 -0.005 0.000 0.260 123 G C 0.861 175.763 174.900 0.004 0.000 0.977 123 G CA 0.219 45.321 45.100 0.002 0.000 0.641 123 G HN 0.389 nan 8.290 nan 0.000 0.533 124 K N 0.401 120.803 120.400 0.003 0.000 2.522 124 K HA 0.545 4.862 4.320 -0.005 0.000 0.194 124 K C 0.664 177.267 176.600 0.006 0.000 1.026 124 K CA 0.804 57.093 56.287 0.005 0.000 1.119 124 K CB 0.289 32.791 32.500 0.002 0.000 0.856 124 K HN 1.083 nan 8.250 nan 0.000 0.513 125 A N 1.813 124.636 122.820 0.004 0.000 2.590 125 A HA 0.368 4.685 4.320 -0.005 0.000 0.296 125 A C -2.961 174.623 177.584 0.000 0.000 1.050 125 A CA -1.274 50.765 52.037 0.003 0.000 0.697 125 A CB 1.038 20.041 19.000 0.005 0.000 1.277 125 A HN -0.123 nan 8.150 nan 0.000 0.411 126 P HA 0.447 nan 4.420 nan 0.000 0.276 126 P C 0.927 178.223 177.300 -0.008 0.000 1.244 126 P CA 0.357 63.454 63.100 -0.005 0.000 0.801 126 P CB 1.218 32.916 31.700 -0.004 0.000 1.006 127 A N 1.708 124.521 122.820 -0.012 0.000 2.139 127 A HA -0.193 4.124 4.320 -0.005 0.000 0.221 127 A C 2.126 179.698 177.584 -0.021 0.000 1.159 127 A CA 2.172 54.198 52.037 -0.017 0.000 0.662 127 A CB -1.554 17.434 19.000 -0.019 0.000 0.796 127 A HN 0.673 nan 8.150 nan 0.000 0.463 128 S N -1.128 114.562 115.700 -0.017 0.000 2.428 128 S HA -0.051 4.416 4.470 -0.005 0.000 0.230 128 S C 1.793 176.383 174.600 -0.017 0.000 1.014 128 S CA 1.274 59.463 58.200 -0.018 0.000 0.957 128 S CB -0.486 62.707 63.200 -0.013 0.000 0.784 128 S HN 0.391 nan 8.310 nan 0.000 0.499 129 S N 1.360 117.053 115.700 -0.012 0.000 2.507 129 S HA 0.246 4.713 4.470 -0.005 0.000 0.235 129 S C 0.658 175.250 174.600 -0.014 0.000 0.988 129 S CA 0.106 58.302 58.200 -0.007 0.000 0.944 129 S CB -0.603 62.597 63.200 0.001 0.000 0.762 129 S HN 0.496 nan 8.310 nan 0.000 0.526 130 L N 3.365 124.570 121.223 -0.029 0.000 2.490 130 L HA 0.123 4.460 4.340 -0.005 0.000 0.274 130 L C -1.851 174.972 176.870 -0.078 0.000 1.201 130 L CA -1.392 53.416 54.840 -0.053 0.000 0.869 130 L CB -0.131 41.890 42.059 -0.064 0.000 1.123 130 L HN 0.066 nan 8.230 nan 0.000 0.484 131 P HA 0.062 nan 4.420 nan 0.000 0.275 131 P C -1.174 176.007 177.300 -0.199 0.000 1.228 131 P CA -0.513 62.491 63.100 -0.160 0.000 0.786 131 P CB 0.616 32.151 31.700 -0.274 0.000 0.927 132 D N 2.207 122.525 120.400 -0.138 0.000 2.346 132 D HA 0.224 4.861 4.640 -0.005 0.000 0.260 132 D C 0.200 176.398 176.300 -0.170 0.000 1.252 132 D CA 0.512 54.441 54.000 -0.118 0.000 0.895 132 D CB 0.107 40.871 40.800 -0.060 0.000 1.097 132 D HN 0.231 nan 8.370 nan 0.000 0.489 133 L N 2.118 123.228 121.223 -0.189 0.000 2.341 133 L HA 0.646 4.983 4.340 -0.005 0.000 0.267 133 L C -0.562 176.306 176.870 -0.003 0.000 1.009 133 L CA -1.177 53.529 54.840 -0.222 0.000 0.819 133 L CB 1.847 43.651 42.059 -0.425 0.000 1.323 133 L HN 0.226 nan 8.230 nan 0.000 0.425 134 F N 1.240 121.113 119.950 -0.128 0.000 2.608 134 F HA 0.788 5.311 4.527 -0.005 0.000 0.309 134 F C -1.196 174.580 175.800 -0.040 0.000 1.103 134 F CA -0.392 57.563 58.000 -0.075 0.000 0.954 134 F CB 1.830 40.800 39.000 -0.050 0.000 1.267 134 F HN 0.478 nan 8.300 nan 0.000 0.444 135 A N 3.557 125.818 122.820 -0.931 0.000 2.449 135 A HA 0.857 5.174 4.320 -0.005 0.000 0.302 135 A C -1.509 175.394 177.584 -1.135 0.000 1.048 135 A CA -0.405 51.181 52.037 -0.752 0.000 0.708 135 A CB 1.232 20.019 19.000 -0.355 0.000 1.274 135 A HN 1.378 nan 8.150 nan 0.000 0.410 136 A N 1.384 123.781 122.820 -0.704 0.000 2.320 136 A HA 0.642 4.959 4.320 -0.005 0.000 0.287 136 A C 0.752 178.120 177.584 -0.360 0.000 1.181 136 A CA 0.252 52.012 52.037 -0.461 0.000 0.831 136 A CB 0.028 18.955 19.000 -0.123 0.000 1.102 136 A HN 1.788 nan 8.150 nan 0.000 0.513 137 G N 0.509 109.078 108.800 -0.385 0.000 2.539 137 G HA2 0.360 4.317 3.960 -0.005 0.000 0.258 137 G HA3 0.360 4.317 3.960 -0.005 0.000 0.258 137 G C 0.478 175.063 174.900 -0.525 0.000 1.202 137 G CA -0.222 44.594 45.100 -0.473 0.000 0.851 137 G HN 0.928 nan 8.290 nan 0.000 0.556 138 H N 0.267 118.842 119.070 -0.825 0.000 2.353 138 H HA -0.106 4.447 4.556 -0.005 0.000 0.300 138 H C 2.324 177.116 175.328 -0.894 0.000 1.090 138 H CA 1.612 56.831 56.048 -1.382 0.000 1.327 138 H CB 0.481 29.226 29.762 -1.695 0.000 1.383 138 H HN 0.584 nan 8.280 nan 0.000 0.508 139 E N 1.079 120.863 120.200 -0.694 0.000 2.028 139 E HA -0.132 4.215 4.350 -0.005 0.000 0.191 139 E C 2.452 178.974 176.600 -0.131 0.000 0.988 139 E CA 1.014 57.109 56.400 -0.507 0.000 0.799 139 E CB -0.202 29.248 29.700 -0.417 0.000 0.755 139 E HN 0.464 nan 8.360 nan 0.000 0.447 140 A N 1.219 123.938 122.820 -0.168 0.000 1.877 140 A HA -0.079 4.238 4.320 -0.005 0.000 0.216 140 A C 2.408 179.924 177.584 -0.113 0.000 1.186 140 A CA 1.863 53.846 52.037 -0.090 0.000 0.620 140 A CB -1.015 17.930 19.000 -0.093 0.000 0.822 140 A HN 0.279 nan 8.150 nan 0.000 0.443 141 A N -1.069 121.626 122.820 -0.207 0.000 1.892 141 A HA -0.248 4.069 4.320 -0.005 0.000 0.218 141 A C 2.086 179.476 177.584 -0.324 0.000 1.188 141 A CA 1.545 53.333 52.037 -0.416 0.000 0.631 141 A CB -1.087 17.753 19.000 -0.267 0.000 0.822 141 A HN 0.839 nan 8.150 nan 0.000 0.447 142 W N 0.499 121.771 121.300 -0.047 0.000 2.302 142 W HA -0.310 4.347 4.660 -0.005 0.000 0.320 142 W C 2.404 178.872 176.519 -0.085 0.000 1.241 142 W CA 2.852 60.263 57.345 0.111 0.000 1.264 142 W CB -0.464 29.252 29.460 0.427 0.000 1.154 142 W HN 0.441 nan 8.180 nan 0.000 0.483 143 A N 0.017 122.976 122.820 0.232 0.000 1.929 143 A HA -0.117 4.200 4.320 -0.005 0.000 0.216 143 A C 2.043 179.607 177.584 -0.032 0.000 1.176 143 A CA 1.576 53.739 52.037 0.210 0.000 0.628 143 A CB -0.995 18.200 19.000 0.325 0.000 0.816 143 A HN 0.308 nan 8.150 nan 0.000 0.444 144 I N -1.354 119.141 120.570 -0.125 0.000 2.286 144 I HA -0.215 3.952 4.170 -0.005 0.000 0.248 144 I C 1.729 177.788 176.117 -0.097 0.000 1.115 144 I CA 1.055 62.284 61.300 -0.117 0.000 1.392 144 I CB -0.302 37.557 38.000 -0.236 0.000 1.065 144 I HN 0.242 nan 8.210 nan 0.000 0.418 145 F N 1.204 120.936 119.950 -0.363 0.000 2.604 145 F HA 0.042 4.566 4.527 -0.005 0.000 0.298 145 F C 1.162 176.570 175.800 -0.653 0.000 1.131 145 F CA 0.183 57.809 58.000 -0.624 0.000 1.457 145 F CB -0.739 37.399 39.000 -1.436 0.000 1.095 145 F HN 0.052 nan 8.300 nan 0.000 0.574 146 R N -1.479 118.732 120.500 -0.483 0.000 3.423 146 R HA -0.233 4.104 4.340 -0.005 0.000 0.271 146 R C 0.492 176.764 176.300 -0.046 0.000 1.093 146 R CA 0.204 56.014 56.100 -0.483 0.000 0.730 146 R CB -2.540 27.440 30.300 -0.534 0.000 1.190 146 R HN 0.148 nan 8.270 nan 0.000 0.437 147 F N -0.181 119.534 119.950 -0.392 0.000 2.325 147 F HA 0.149 4.673 4.527 -0.005 0.000 0.299 147 F C 1.912 177.391 175.800 -0.535 0.000 1.090 147 F CA 1.394 59.037 58.000 -0.596 0.000 1.392 147 F CB 0.058 38.178 39.000 -1.467 0.000 1.053 147 F HN 0.380 nan 8.300 nan 0.000 0.521 148 G N -1.672 106.882 108.800 -0.410 0.000 2.451 148 G HA2 0.317 4.274 3.960 -0.005 0.000 0.292 148 G HA3 0.317 4.274 3.960 -0.005 0.000 0.292 148 G C -2.395 172.368 174.900 -0.229 0.000 1.427 148 G CA -0.565 44.043 45.100 -0.820 0.000 0.792 148 G HN -0.317 nan 8.290 nan 0.000 0.498 149 P HA 0.009 nan 4.420 nan 0.000 0.217 149 P C 0.485 177.911 177.300 0.210 0.000 1.150 149 P CA 1.020 64.163 63.100 0.073 0.000 0.832 149 P CB 0.169 31.883 31.700 0.024 0.000 0.787 150 R N -3.239 117.384 120.500 0.206 0.000 2.680 150 R HA 0.332 4.669 4.340 -0.005 0.000 0.269 150 R C -1.167 175.137 176.300 0.005 0.000 1.026 150 R CA -1.057 55.161 56.100 0.198 0.000 0.889 150 R CB 0.111 30.467 30.300 0.093 0.000 1.241 150 R HN -0.218 nan 8.270 nan 0.000 0.463 151 Y N 3.521 123.663 120.300 -0.263 0.000 2.712 151 Y HA 0.159 4.706 4.550 -0.005 0.000 0.333 151 Y C -1.856 173.728 175.900 -0.527 0.000 1.225 151 Y CA -1.030 56.587 58.100 -0.806 0.000 1.499 151 Y CB 0.970 39.200 38.460 -0.384 0.000 1.288 151 Y HN 0.533 nan 8.280 nan 0.000 0.575 152 P HA 0.156 nan 4.420 nan 0.000 0.263 152 P C -1.363 175.356 177.300 -0.969 0.000 1.821 152 P CA -0.130 61.837 63.100 -1.889 0.000 1.186 152 P CB 0.250 30.946 31.700 -1.673 0.000 1.623 153 D N 1.079 121.208 120.400 -0.451 0.000 2.280 153 D HA 0.387 5.024 4.640 -0.005 0.000 0.243 153 D C 0.291 176.796 176.300 0.342 0.000 1.129 153 D CA -0.091 53.899 54.000 -0.017 0.000 0.848 153 D CB 1.938 42.715 40.800 -0.038 0.000 1.107 153 D HN 0.109 nan 8.370 nan 0.000 0.471 154 A N 2.526 125.545 122.820 0.332 0.000 2.306 154 A HA 0.482 4.799 4.320 -0.005 0.000 0.314 154 A C -0.251 177.383 177.584 0.083 0.000 1.164 154 A CA -0.604 51.592 52.037 0.264 0.000 0.822 154 A CB 0.253 19.413 19.000 0.266 0.000 1.130 154 A HN 0.352 nan 8.150 nan 0.000 0.496 155 F N 1.118 121.149 119.950 0.136 0.000 2.602 155 F HA 0.060 4.584 4.527 -0.005 0.000 0.367 155 F C 1.645 177.507 175.800 0.102 0.000 1.126 155 F CA 0.478 58.518 58.000 0.067 0.000 1.321 155 F CB 0.399 39.329 39.000 -0.117 0.000 1.094 155 F HN 0.740 nan 8.300 nan 0.000 0.594 156 K N 0.786 121.377 120.400 0.318 0.000 2.147 156 K HA -0.178 4.139 4.320 -0.005 0.000 0.205 156 K C 1.074 177.786 176.600 0.187 0.000 1.049 156 K CA 1.669 58.077 56.287 0.202 0.000 0.936 156 K CB -0.147 32.449 32.500 0.159 0.000 0.722 156 K HN 0.661 nan 8.250 nan 0.000 0.446 157 D N -0.491 120.055 120.400 0.244 0.000 2.342 157 D HA -0.042 4.595 4.640 -0.005 0.000 0.221 157 D C 0.116 176.552 176.300 0.227 0.000 1.101 157 D CA -0.037 54.083 54.000 0.200 0.000 0.837 157 D CB -0.174 40.729 40.800 0.172 0.000 0.938 157 D HN -0.221 nan 8.370 nan 0.000 0.508 158 T N 0.546 115.254 114.554 0.256 0.000 2.902 158 T HA -0.057 4.290 4.350 -0.005 0.000 0.301 158 T C 1.048 175.818 174.700 0.117 0.000 1.012 158 T CA 0.040 62.276 62.100 0.227 0.000 1.151 158 T CB 0.744 69.731 68.868 0.197 0.000 0.946 158 T HN -0.013 nan 8.240 nan 0.000 0.542 159 Q N 3.245 123.110 119.800 0.108 0.000 2.432 159 Q HA 0.073 4.410 4.340 -0.005 0.000 0.205 159 Q C 0.313 176.277 176.000 -0.059 0.000 0.945 159 Q CA 0.213 56.031 55.803 0.025 0.000 0.924 159 Q CB 0.025 28.784 28.738 0.035 0.000 1.016 159 Q HN 0.752 nan 8.270 nan 0.000 0.503 160 F N 4.048 123.883 119.950 -0.191 0.000 2.495 160 F HA 0.120 4.644 4.527 -0.005 0.000 0.365 160 F C -1.722 173.844 175.800 -0.389 0.000 1.090 160 F CA -2.431 55.341 58.000 -0.381 0.000 1.235 160 F CB 0.937 39.500 39.000 -0.729 0.000 1.119 160 F HN -0.122 nan 8.300 nan 0.000 0.562 161 P HA -0.037 nan 4.420 nan 0.000 0.241 161 P C 0.930 177.968 177.300 -0.437 0.000 1.760 161 P CA 0.247 62.968 63.100 -0.632 0.000 1.081 161 P CB -0.192 31.100 31.700 -0.680 0.000 1.975 162 V N 0.693 120.494 119.914 -0.189 0.000 2.688 162 V HA -0.266 3.851 4.120 -0.005 0.000 0.256 162 V C 2.366 178.455 176.094 -0.010 0.000 1.084 162 V CA 1.625 63.888 62.300 -0.063 0.000 1.103 162 V CB -1.352 30.457 31.823 -0.023 0.000 0.688 162 V HN 0.333 nan 8.190 nan 0.000 0.480 163 Q N 2.471 122.234 119.800 -0.061 0.000 2.291 163 Q HA -0.019 4.318 4.340 -0.005 0.000 0.206 163 Q C 1.668 177.625 176.000 -0.072 0.000 0.976 163 Q CA 2.190 57.965 55.803 -0.047 0.000 0.875 163 Q CB -0.465 28.238 28.738 -0.058 0.000 0.927 163 Q HN 0.756 nan 8.270 nan 0.000 0.450 164 A N 1.655 124.397 122.820 -0.130 0.000 2.577 164 A HA 0.064 4.381 4.320 -0.005 0.000 0.280 164 A C 1.846 179.329 177.584 -0.168 0.000 1.331 164 A CA 0.062 52.010 52.037 -0.148 0.000 0.935 164 A CB -0.264 18.613 19.000 -0.206 0.000 1.082 164 A HN 0.524 nan 8.150 nan 0.000 0.525 165 Q N -0.368 119.339 119.800 -0.157 0.000 2.096 165 Q HA -0.195 4.142 4.340 -0.005 0.000 0.204 165 Q C 1.866 177.414 176.000 -0.754 0.000 0.982 165 Q CA 1.802 57.361 55.803 -0.407 0.000 0.850 165 Q CB -0.635 28.085 28.738 -0.030 0.000 0.901 165 Q HN 0.488 nan 8.270 nan 0.000 0.422 166 A N 1.193 123.843 122.820 -0.283 0.000 1.933 166 A HA -0.226 4.091 4.320 -0.005 0.000 0.218 166 A C 1.831 179.352 177.584 -0.105 0.000 1.175 166 A CA 1.703 53.680 52.037 -0.101 0.000 0.628 166 A CB -0.391 18.639 19.000 0.050 0.000 0.814 166 A HN 0.458 nan 8.150 nan 0.000 0.444 167 E N -0.615 119.504 120.200 -0.134 0.000 2.106 167 E HA -0.101 4.246 4.350 -0.005 0.000 0.192 167 E C 1.855 178.395 176.600 -0.098 0.000 0.984 167 E CA 0.905 57.252 56.400 -0.088 0.000 0.806 167 E CB -0.355 29.289 29.700 -0.094 0.000 0.750 167 E HN 0.522 nan 8.360 nan 0.000 0.458 168 L N -0.269 120.828 121.223 -0.209 0.000 2.012 168 L HA -0.144 4.193 4.340 -0.005 0.000 0.210 168 L C 1.746 178.628 176.870 0.020 0.000 1.073 168 L CA 1.818 56.558 54.840 -0.166 0.000 0.748 168 L CB -0.556 41.312 42.059 -0.320 0.000 0.891 168 L HN 0.274 nan 8.230 nan 0.000 0.431 169 W N -0.466 120.865 121.300 0.052 0.000 2.363 169 W HA -0.208 4.448 4.660 -0.005 0.000 0.296 169 W C 2.531 179.088 176.519 0.064 0.000 1.212 169 W CA 0.523 57.885 57.345 0.029 0.000 1.260 169 W CB -0.394 28.925 29.460 -0.236 0.000 1.131 169 W HN 0.238 nan 8.180 nan 0.000 0.530 170 Q N 0.614 120.552 119.800 0.231 0.000 2.181 170 Q HA -0.280 4.057 4.340 -0.005 0.000 0.205 170 Q C 2.171 178.235 176.000 0.106 0.000 0.980 170 Q CA 1.894 57.782 55.803 0.141 0.000 0.862 170 Q CB -0.370 28.413 28.738 0.075 0.000 0.905 170 Q HN 0.563 nan 8.270 nan 0.000 0.429 171 Q N -0.741 119.116 119.800 0.095 0.000 2.360 171 Q HA 0.112 4.449 4.340 -0.005 0.000 0.202 171 Q C 0.184 176.229 176.000 0.074 0.000 0.915 171 Q CA -0.050 55.782 55.803 0.049 0.000 0.943 171 Q CB 0.227 28.961 28.738 -0.008 0.000 1.064 171 Q HN 0.222 nan 8.270 nan 0.000 0.511 172 M N 2.312 122.004 119.600 0.153 0.000 2.216 172 M HA 0.394 4.871 4.480 -0.005 0.000 0.356 172 M C -0.507 175.859 176.300 0.110 0.000 1.205 172 M CA -0.904 54.496 55.300 0.165 0.000 1.122 172 M CB 1.706 34.471 32.600 0.275 0.000 1.571 172 M HN 0.088 nan 8.290 nan 0.000 0.464 173 V N 1.366 121.330 119.914 0.085 0.000 3.102 173 V HA 0.730 4.847 4.120 -0.005 0.000 0.312 173 V C -2.899 173.247 176.094 0.086 0.000 1.135 173 V CA -2.504 59.839 62.300 0.071 0.000 1.022 173 V CB 1.452 33.310 31.823 0.058 0.000 1.056 173 V HN 0.592 nan 8.190 nan 0.000 0.436 174 P HA 0.207 nan 4.420 nan 0.000 0.267 174 P C -1.150 176.318 177.300 0.280 0.000 1.200 174 P CA 0.464 63.649 63.100 0.141 0.000 0.772 174 P CB 0.259 32.077 31.700 0.197 0.000 0.855 175 D N 1.455 122.032 120.400 0.294 0.000 2.492 175 D HA 0.168 4.805 4.640 -0.005 0.000 0.248 175 D C -0.531 175.994 176.300 0.375 0.000 1.101 175 D CA -0.390 53.833 54.000 0.372 0.000 0.840 175 D CB 0.645 41.666 40.800 0.368 0.000 1.209 175 D HN 0.249 nan 8.370 nan 0.000 0.524 176 W N 3.577 124.953 121.300 0.128 0.000 3.316 176 W HA 0.173 4.830 4.660 -0.005 0.000 0.327 176 W C 1.854 178.432 176.519 0.098 0.000 1.232 176 W CA -0.394 57.012 57.345 0.101 0.000 1.805 176 W CB -0.375 29.135 29.460 0.084 0.000 1.090 176 W HN 0.449 nan 8.180 nan 0.000 0.654 177 L N 0.919 122.314 121.223 0.286 0.000 2.021 177 L HA -0.135 4.202 4.340 -0.005 0.000 0.215 177 L C 2.354 179.304 176.870 0.134 0.000 1.074 177 L CA 2.599 57.563 54.840 0.205 0.000 0.760 177 L CB -0.988 41.178 42.059 0.180 0.000 0.889 177 L HN 0.087 nan 8.230 nan 0.000 0.433 178 G N -1.875 106.977 108.800 0.087 0.000 2.498 178 G HA2 -0.244 3.713 3.960 -0.005 0.000 0.219 178 G HA3 -0.244 3.713 3.960 -0.005 0.000 0.219 178 G C 1.421 176.341 174.900 0.033 0.000 1.119 178 G CA 0.843 45.963 45.100 0.033 0.000 0.766 178 G HN 0.601 nan 8.290 nan 0.000 0.552 179 S N -1.053 114.687 115.700 0.065 0.000 2.557 179 S HA 0.496 4.963 4.470 -0.005 0.000 0.223 179 S C 0.640 175.306 174.600 0.111 0.000 0.969 179 S CA -0.458 57.784 58.200 0.070 0.000 0.927 179 S CB -0.015 63.227 63.200 0.069 0.000 0.806 179 S HN 0.205 nan 8.310 nan 0.000 0.489 180 M N 1.286 120.953 119.600 0.110 0.000 2.716 180 M HA 0.588 5.065 4.480 -0.005 0.000 0.307 180 M C -2.707 173.627 176.300 0.058 0.000 1.223 180 M CA -2.347 53.010 55.300 0.096 0.000 0.871 180 M CB 1.060 33.730 32.600 0.117 0.000 1.739 180 M HN -0.154 nan 8.290 nan 0.000 0.475 181 P HA 0.143 nan 4.420 nan 0.000 0.271 181 P C -0.988 176.318 177.300 0.009 0.000 1.238 181 P CA -0.160 62.952 63.100 0.020 0.000 0.794 181 P CB 0.340 32.048 31.700 0.012 0.000 0.959 182 T N 1.681 116.237 114.554 0.004 0.000 2.809 182 T HA 0.412 4.759 4.350 -0.005 0.000 0.284 182 T C -2.174 172.520 174.700 -0.010 0.000 0.992 182 T CA -1.007 61.091 62.100 -0.004 0.000 0.957 182 T CB 0.439 69.314 68.868 0.011 0.000 0.942 182 T HN 0.377 nan 8.240 nan 0.000 0.439 183 P HA 0.119 nan 4.420 nan 0.000 0.269 183 P C 0.144 177.380 177.300 -0.107 0.000 1.209 183 P CA -0.538 62.520 63.100 -0.071 0.000 0.776 183 P CB 0.566 32.219 31.700 -0.078 0.000 0.876 184 N N 2.627 121.213 118.700 -0.190 0.000 2.294 184 N HA -0.078 4.659 4.740 -0.005 0.000 0.248 184 N C -1.391 174.015 175.510 -0.174 0.000 1.242 184 N CA -0.748 52.185 53.050 -0.194 0.000 0.848 184 N CB 0.562 38.830 38.487 -0.365 0.000 1.084 184 N HN 0.196 nan 8.380 nan 0.000 0.457 185 P HA -0.077 nan 4.420 nan 0.000 0.221 185 P C 0.975 178.242 177.300 -0.055 0.000 1.145 185 P CA 1.168 64.244 63.100 -0.041 0.000 0.795 185 P CB 0.131 31.837 31.700 0.010 0.000 0.775 186 T N -0.946 113.550 114.554 -0.096 0.000 2.759 186 T HA -0.125 4.222 4.350 -0.005 0.000 0.269 186 T C 1.794 176.424 174.700 -0.116 0.000 1.042 186 T CA 1.204 63.260 62.100 -0.073 0.000 1.140 186 T CB -0.941 67.900 68.868 -0.045 0.000 0.864 186 T HN -0.055 nan 8.240 nan 0.000 0.455 187 V N 1.659 121.430 119.914 -0.239 0.000 2.255 187 V HA -0.204 3.913 4.120 -0.005 0.000 0.247 187 V C 2.893 178.950 176.094 -0.063 0.000 1.051 187 V CA 1.865 64.066 62.300 -0.166 0.000 1.018 187 V CB -1.219 30.483 31.823 -0.201 0.000 0.641 187 V HN 0.548 nan 8.190 nan 0.000 0.445 188 A N 0.183 122.974 122.820 -0.049 0.000 1.933 188 A HA -0.211 4.106 4.320 -0.005 0.000 0.218 188 A C 2.028 179.615 177.584 0.005 0.000 1.175 188 A CA 1.891 53.920 52.037 -0.014 0.000 0.628 188 A CB -0.659 18.337 19.000 -0.007 0.000 0.814 188 A HN 0.603 nan 8.150 nan 0.000 0.444 189 N N 0.148 118.855 118.700 0.013 0.000 2.223 189 N HA -0.074 4.663 4.740 -0.005 0.000 0.185 189 N C 1.574 177.107 175.510 0.039 0.000 1.016 189 N CA 1.137 54.212 53.050 0.042 0.000 0.863 189 N CB -0.440 38.086 38.487 0.065 0.000 0.983 189 N HN 0.522 nan 8.380 nan 0.000 0.429 190 L N -0.026 121.211 121.223 0.023 0.000 2.141 190 L HA -0.064 4.273 4.340 -0.005 0.000 0.209 190 L C 2.464 179.337 176.870 0.006 0.000 1.094 190 L CA 0.689 55.541 54.840 0.020 0.000 0.763 190 L CB -0.370 41.706 42.059 0.027 0.000 0.908 190 L HN 0.135 nan 8.230 nan 0.000 0.437 191 S N 0.163 115.865 115.700 0.004 0.000 2.356 191 S HA -0.196 4.271 4.470 -0.005 0.000 0.223 191 S C 2.007 176.607 174.600 -0.000 0.000 1.032 191 S CA 1.355 59.555 58.200 -0.000 0.000 1.005 191 S CB 0.007 63.208 63.200 0.002 0.000 0.867 191 S HN 0.320 nan 8.310 nan 0.000 0.449 192 K N 0.406 120.811 120.400 0.010 0.000 2.063 192 K HA -0.114 4.203 4.320 -0.005 0.000 0.208 192 K C 2.098 178.701 176.600 0.004 0.000 1.048 192 K CA 1.502 57.796 56.287 0.012 0.000 0.928 192 K CB -0.447 32.073 32.500 0.032 0.000 0.713 192 K HN 0.320 nan 8.250 nan 0.000 0.442 193 L N 1.107 122.339 121.223 0.015 0.000 2.017 193 L HA -0.116 4.221 4.340 -0.005 0.000 0.208 193 L C 2.234 179.062 176.870 -0.070 0.000 1.073 193 L CA 1.852 56.689 54.840 -0.005 0.000 0.745 193 L CB -0.704 41.364 42.059 0.014 0.000 0.894 193 L HN 0.136 nan 8.230 nan 0.000 0.432 194 A N -0.361 122.427 122.820 -0.053 0.000 1.933 194 A HA -0.167 4.150 4.320 -0.005 0.000 0.218 194 A C 2.269 179.823 177.584 -0.049 0.000 1.175 194 A CA 2.044 54.046 52.037 -0.059 0.000 0.628 194 A CB -0.854 18.124 19.000 -0.037 0.000 0.814 194 A HN 0.525 nan 8.150 nan 0.000 0.444 195 I N -0.367 120.181 120.570 -0.036 0.000 2.142 195 I HA -0.271 3.897 4.170 -0.005 0.000 0.240 195 I C 2.567 178.655 176.117 -0.048 0.000 1.078 195 I CA 1.844 63.126 61.300 -0.031 0.000 1.343 195 I CB -0.283 37.705 38.000 -0.020 0.000 1.046 195 I HN 0.393 nan 8.210 nan 0.000 0.405 196 K N 1.619 121.981 120.400 -0.064 0.000 2.044 196 K HA -0.203 4.114 4.320 -0.005 0.000 0.210 196 K C 2.103 178.634 176.600 -0.115 0.000 1.049 196 K CA 1.691 57.921 56.287 -0.095 0.000 0.927 196 K CB -0.214 32.213 32.500 -0.121 0.000 0.713 196 K HN 0.311 nan 8.250 nan 0.000 0.443 197 L N 0.464 121.605 121.223 -0.136 0.000 2.291 197 L HA -0.098 4.239 4.340 -0.005 0.000 0.214 197 L C 0.413 177.242 176.870 -0.069 0.000 1.120 197 L CA 0.814 55.565 54.840 -0.147 0.000 0.799 197 L CB -0.510 41.410 42.059 -0.230 0.000 0.925 197 L HN 0.392 nan 8.230 nan 0.000 0.446 198 D N 0.674 121.050 120.400 -0.041 0.000 2.699 198 D HA -0.097 4.540 4.640 -0.005 0.000 0.239 198 D C 0.107 176.446 176.300 0.064 0.000 1.136 198 D CA 1.024 55.024 54.000 0.000 0.000 0.668 198 D CB -0.973 39.821 40.800 -0.010 0.000 1.060 198 D HN 0.586 nan 8.370 nan 0.000 0.429 199 G N -0.636 108.205 108.800 0.068 0.000 3.305 199 G HA2 0.442 4.399 3.960 -0.005 0.000 0.649 199 G HA3 0.442 4.399 3.960 -0.005 0.000 0.649 199 G C -0.524 174.475 174.900 0.165 0.000 1.255 199 G CA -0.135 45.062 45.100 0.161 0.000 1.137 199 G HN 0.720 nan 8.290 nan 0.000 0.535 200 T N 0.385 114.968 114.554 0.048 0.000 2.923 200 T HA 0.625 4.972 4.350 -0.005 0.000 0.311 200 T C -0.275 174.417 174.700 -0.014 0.000 1.183 200 T CA -0.223 61.902 62.100 0.041 0.000 1.020 200 T CB 1.901 70.751 68.868 -0.029 0.000 1.165 200 T HN 1.208 nan 8.240 nan 0.000 0.482 201 V N 5.412 125.331 119.914 0.008 0.000 2.488 201 V HA 0.387 4.504 4.120 -0.005 0.000 0.277 201 V C 0.165 176.246 176.094 -0.021 0.000 1.046 201 V CA -0.446 61.842 62.300 -0.020 0.000 0.986 201 V CB 0.772 32.584 31.823 -0.019 0.000 0.989 201 V HN 0.680 nan 8.190 nan 0.000 0.475 202 L N 6.532 127.732 121.223 -0.037 0.000 2.260 202 L HA 0.522 4.859 4.340 -0.005 0.000 0.289 202 L C -0.329 176.507 176.870 -0.056 0.000 1.057 202 L CA -0.088 54.723 54.840 -0.048 0.000 0.811 202 L CB 1.008 43.029 42.059 -0.064 0.000 1.184 202 L HN 0.502 nan 8.230 nan 0.000 0.429 203 L N 4.461 125.651 121.223 -0.055 0.000 2.316 203 L HA 0.528 4.865 4.340 -0.005 0.000 0.280 203 L C 0.065 176.920 176.870 -0.026 0.000 1.006 203 L CA 0.086 54.901 54.840 -0.041 0.000 0.836 203 L CB 1.352 43.384 42.059 -0.044 0.000 1.221 203 L HN 0.794 nan 8.230 nan 0.000 0.418 204 S N 2.910 118.644 115.700 0.056 0.000 2.810 204 S HA 0.616 5.083 4.470 -0.005 0.000 0.315 204 S C -0.995 173.769 174.600 0.273 0.000 1.138 204 S CA -0.655 57.626 58.200 0.135 0.000 0.889 204 S CB 1.811 65.021 63.200 0.016 0.000 1.236 204 S HN 0.797 nan 8.310 nan 0.000 0.548 205 H N -0.488 118.642 119.070 0.100 0.000 3.128 205 H HA 0.393 4.946 4.556 -0.005 0.000 0.336 205 H C 0.122 175.478 175.328 0.047 0.000 1.026 205 H CA 0.450 56.549 56.048 0.084 0.000 1.376 205 H CB 1.570 31.398 29.762 0.109 0.000 1.882 205 H HN 0.968 nan 8.280 nan 0.000 0.479 206 S N 2.433 118.020 115.700 -0.187 0.000 4.151 206 S HA -0.409 4.058 4.470 -0.005 0.000 0.603 206 S C 1.781 176.345 174.600 -0.060 0.000 1.878 206 S CA 2.091 60.240 58.200 -0.085 0.000 4.246 206 S CB -1.451 61.600 63.200 -0.249 0.000 0.211 206 S HN 0.912 nan 8.310 nan 0.000 0.469 207 Q N 0.827 120.578 119.800 -0.080 0.000 2.133 207 Q HA -0.197 4.140 4.340 -0.005 0.000 0.208 207 Q C 1.921 177.734 176.000 -0.311 0.000 0.991 207 Q CA 2.974 58.712 55.803 -0.108 0.000 0.867 207 Q CB -0.422 28.291 28.738 -0.042 0.000 0.911 207 Q HN 0.833 nan 8.270 nan 0.000 0.417 208 S N -1.514 113.891 115.700 -0.492 0.000 2.593 208 S HA 0.151 4.618 4.470 -0.005 0.000 0.217 208 S C 1.691 176.030 174.600 -0.435 0.000 0.966 208 S CA 0.176 57.740 58.200 -1.060 0.000 0.914 208 S CB 0.302 62.937 63.200 -0.941 0.000 0.776 208 S HN 0.521 nan 8.310 nan 0.000 0.523 209 G N 2.440 111.152 108.800 -0.147 0.000 2.469 209 G HA2 -0.221 3.736 3.960 -0.005 0.000 0.219 209 G HA3 -0.221 3.736 3.960 -0.005 0.000 0.219 209 G C 1.185 176.181 174.900 0.160 0.000 1.150 209 G CA 1.118 46.242 45.100 0.039 0.000 0.763 209 G HN 0.569 nan 8.290 nan 0.000 0.561 210 I N -0.666 120.010 120.570 0.176 0.000 2.761 210 I HA 0.065 4.232 4.170 -0.005 0.000 0.261 210 I C 2.165 178.506 176.117 0.374 0.000 1.198 210 I CA -0.057 61.444 61.300 0.335 0.000 1.482 210 I CB -0.178 37.951 38.000 0.214 0.000 1.100 210 I HN 0.160 nan 8.210 nan 0.000 0.445 211 Y N 1.280 121.627 120.300 0.078 0.000 2.114 211 Y HA -0.136 4.410 4.550 -0.005 0.000 0.282 211 Y C -0.212 175.672 175.900 -0.025 0.000 1.165 211 Y CA 1.093 59.210 58.100 0.029 0.000 1.148 211 Y CB -2.700 35.767 38.460 0.012 0.000 0.972 211 Y HN 0.263 nan 8.280 nan 0.000 0.504 212 P HA -0.127 nan 4.420 nan 0.000 0.218 212 P C 1.451 178.638 177.300 -0.189 0.000 1.149 212 P CA 1.470 64.476 63.100 -0.156 0.000 0.817 212 P CB -0.302 31.193 31.700 -0.342 0.000 0.785 213 F N -0.236 119.756 119.950 0.071 0.000 2.146 213 F HA -0.108 4.416 4.527 -0.005 0.000 0.298 213 F C 2.503 178.327 175.800 0.039 0.000 1.096 213 F CA 1.305 59.332 58.000 0.044 0.000 1.275 213 F CB -1.474 37.512 39.000 -0.023 0.000 1.008 213 F HN -0.069 nan 8.300 nan 0.000 0.480 214 Q N -0.278 119.649 119.800 0.212 0.000 2.084 214 Q HA -0.144 4.193 4.340 -0.005 0.000 0.202 214 Q C 2.169 178.209 176.000 0.068 0.000 0.978 214 Q CA 2.069 57.943 55.803 0.118 0.000 0.844 214 Q CB -0.527 28.265 28.738 0.090 0.000 0.898 214 Q HN 0.353 nan 8.270 nan 0.000 0.426 215 T N 0.835 115.419 114.554 0.050 0.000 2.708 215 T HA -0.180 4.167 4.350 -0.005 0.000 0.266 215 T C 1.914 176.634 174.700 0.033 0.000 1.037 215 T CA 1.322 63.436 62.100 0.023 0.000 1.146 215 T CB -0.344 68.530 68.868 0.010 0.000 0.865 215 T HN 0.403 nan 8.240 nan 0.000 0.435 216 A N 1.318 124.166 122.820 0.047 0.000 1.972 216 A HA 0.195 4.512 4.320 -0.005 0.000 0.219 216 A C 2.602 180.229 177.584 0.072 0.000 1.169 216 A CA 1.724 53.797 52.037 0.059 0.000 0.635 216 A CB -0.967 18.082 19.000 0.082 0.000 0.810 216 A HN 0.511 nan 8.150 nan 0.000 0.446 217 A N -0.707 122.165 122.820 0.087 0.000 1.969 217 A HA -0.053 4.264 4.320 -0.005 0.000 0.218 217 A C 2.215 179.828 177.584 0.049 0.000 1.169 217 A CA 1.679 53.761 52.037 0.075 0.000 0.635 217 A CB -0.474 18.576 19.000 0.082 0.000 0.810 217 A HN 0.633 nan 8.150 nan 0.000 0.445 218 M N -1.629 117.994 119.600 0.040 0.000 2.123 218 M HA -0.037 4.440 4.480 -0.005 0.000 0.263 218 M C -0.131 176.183 176.300 0.023 0.000 1.069 218 M CA 1.491 56.806 55.300 0.026 0.000 1.133 218 M CB 0.229 32.839 32.600 0.016 0.000 1.356 218 M HN 0.390 nan 8.290 nan 0.000 0.415 219 N N -0.611 118.103 118.700 0.024 0.000 2.648 219 N HA 0.225 4.962 4.740 -0.005 0.000 0.272 219 N C -2.586 172.936 175.510 0.020 0.000 1.118 219 N CA -1.125 51.936 53.050 0.019 0.000 0.973 219 N CB 1.640 40.135 38.487 0.012 0.000 1.565 219 N HN -0.044 nan 8.380 nan 0.000 0.542 220 P HA -0.024 nan 4.420 nan 0.000 0.231 220 P C 0.101 177.407 177.300 0.009 0.000 1.168 220 P CA 0.395 63.509 63.100 0.022 0.000 0.779 220 P CB 0.559 32.276 31.700 0.028 0.000 0.844 221 K N 0.751 121.155 120.400 0.006 0.000 2.484 221 K HA 0.184 4.501 4.320 -0.005 0.000 0.280 221 K C 1.139 177.736 176.600 -0.005 0.000 1.013 221 K CA 1.102 57.390 56.287 0.001 0.000 1.029 221 K CB -0.577 31.924 32.500 0.002 0.000 0.902 221 K HN 0.213 nan 8.250 nan 0.000 0.481 222 G N 3.747 112.543 108.800 -0.006 0.000 2.199 222 G HA2 -0.264 3.693 3.960 -0.005 0.000 0.254 222 G HA3 -0.264 3.693 3.960 -0.005 0.000 0.254 222 G C 0.154 175.039 174.900 -0.025 0.000 0.982 222 G CA 0.211 45.306 45.100 -0.009 0.000 0.632 222 G HN 0.625 nan 8.290 nan 0.000 0.529 223 I N 2.530 123.081 120.570 -0.032 0.000 2.281 223 I HA 0.245 4.412 4.170 -0.005 0.000 0.293 223 I C 1.696 177.763 176.117 -0.083 0.000 1.085 223 I CA 0.005 61.276 61.300 -0.047 0.000 1.257 223 I CB 1.035 39.018 38.000 -0.029 0.000 1.430 223 I HN 0.037 nan 8.210 nan 0.000 0.489 224 T N 4.340 118.806 114.554 -0.147 0.000 2.812 224 T HA 0.155 4.502 4.350 -0.005 0.000 0.264 224 T C 0.710 175.297 174.700 -0.188 0.000 1.042 224 T CA 0.830 62.756 62.100 -0.290 0.000 1.140 224 T CB 0.176 68.683 68.868 -0.601 0.000 0.870 224 T HN 0.701 nan 8.240 nan 0.000 0.445 225 A N -0.053 122.714 122.820 -0.089 0.000 2.601 225 A HA 0.713 5.030 4.320 -0.005 0.000 0.291 225 A C -1.904 175.715 177.584 0.058 0.000 1.075 225 A CA -0.836 51.225 52.037 0.040 0.000 0.671 225 A CB 0.960 20.010 19.000 0.084 0.000 1.277 225 A HN 0.254 nan 8.150 nan 0.000 0.417 226 I N 0.955 121.593 120.570 0.112 0.000 2.436 226 I HA 0.506 4.673 4.170 -0.005 0.000 0.289 226 I C -0.966 175.139 176.117 -0.020 0.000 1.010 226 I CA -0.988 60.293 61.300 -0.031 0.000 1.098 226 I CB 2.032 39.903 38.000 -0.215 0.000 1.266 226 I HN 0.320 nan 8.210 nan 0.000 0.434 227 V N 4.636 124.513 119.914 -0.061 0.000 2.409 227 V HA 0.352 4.469 4.120 -0.005 0.000 0.291 227 V C -0.116 175.956 176.094 -0.037 0.000 1.020 227 V CA -0.415 61.827 62.300 -0.096 0.000 0.848 227 V CB 1.683 33.465 31.823 -0.069 0.000 0.990 227 V HN 0.750 nan 8.190 nan 0.000 0.430 228 S N 4.321 120.027 115.700 0.010 0.000 2.640 228 S HA 0.573 5.040 4.470 -0.005 0.000 0.320 228 S C -0.658 173.982 174.600 0.067 0.000 1.097 228 S CA -0.434 57.815 58.200 0.082 0.000 1.092 228 S CB 1.117 64.453 63.200 0.228 0.000 0.988 228 S HN 0.468 nan 8.310 nan 0.000 0.470 229 V N 5.838 125.814 119.914 0.104 0.000 2.385 229 V HA 0.325 4.442 4.120 -0.005 0.000 0.269 229 V C 0.478 176.569 176.094 -0.006 0.000 1.043 229 V CA -0.379 61.962 62.300 0.068 0.000 0.906 229 V CB 0.553 32.494 31.823 0.197 0.000 0.995 229 V HN 1.043 nan 8.190 nan 0.000 0.467 230 E N 4.000 123.966 120.200 -0.388 0.000 2.160 230 E HA -0.177 4.170 4.350 -0.005 0.000 0.180 230 E C -2.193 174.390 176.600 -0.029 0.000 1.452 230 E CA -0.106 55.920 56.400 -0.624 0.000 0.683 230 E CB -0.782 28.655 29.700 -0.440 0.000 1.072 230 E HN 0.570 nan 8.360 nan 0.000 0.332 231 P HA -0.054 nan 4.420 nan 0.000 0.271 231 P C 1.118 178.551 177.300 0.221 0.000 1.218 231 P CA 0.405 63.591 63.100 0.144 0.000 0.780 231 P CB 1.013 32.811 31.700 0.163 0.000 0.901 232 G N 2.054 110.921 108.800 0.113 0.000 2.432 232 G HA2 -0.137 3.820 3.960 -0.005 0.000 0.219 232 G HA3 -0.137 3.820 3.960 -0.005 0.000 0.219 232 G C 0.329 175.238 174.900 0.014 0.000 1.135 232 G CA 0.455 45.560 45.100 0.008 0.000 0.767 232 G HN 0.753 nan 8.290 nan 0.000 0.550 233 E N -1.712 118.514 120.200 0.044 0.000 2.352 233 E HA 0.463 4.810 4.350 -0.005 0.000 0.280 233 E C -1.688 174.898 176.600 -0.024 0.000 0.930 233 E CA -1.063 55.345 56.400 0.014 0.000 0.765 233 E CB 0.681 30.369 29.700 -0.019 0.000 1.219 233 E HN -0.061 nan 8.360 nan 0.000 0.434 234 c N 2.251 120.786 118.600 -0.108 0.000 2.335 234 c HA 0.560 5.127 4.570 -0.005 0.000 0.363 234 c C -2.083 171.656 174.090 -0.585 0.000 1.198 234 c CA -1.123 54.952 56.329 -0.423 0.000 2.279 234 c CB 0.429 42.746 42.510 -0.322 0.000 2.334 234 c HN 0.699 nan 8.230 nan 0.000 0.559 235 P HA 0.120 nan 4.420 nan 0.000 0.269 235 P C -0.695 176.391 177.300 -0.358 0.000 1.215 235 P CA 0.042 62.726 63.100 -0.693 0.000 0.780 235 P CB 0.293 31.481 31.700 -0.853 0.000 0.898 236 K N 3.728 124.047 120.400 -0.136 0.000 2.436 236 K HA 0.015 4.332 4.320 -0.005 0.000 0.275 236 K C -1.554 175.089 176.600 0.073 0.000 0.999 236 K CA -0.927 55.350 56.287 -0.017 0.000 0.980 236 K CB -0.379 32.116 32.500 -0.008 0.000 0.919 236 K HN 0.322 nan 8.250 nan 0.000 0.484 237 P HA -0.250 nan 4.420 nan 0.000 0.217 237 P C 0.775 178.127 177.300 0.086 0.000 1.148 237 P CA 1.346 64.517 63.100 0.118 0.000 0.834 237 P CB 0.134 31.880 31.700 0.077 0.000 0.783 238 E N -1.170 119.066 120.200 0.059 0.000 2.511 238 E HA -0.099 4.248 4.350 -0.005 0.000 0.196 238 E C 0.267 176.898 176.600 0.051 0.000 1.066 238 E CA 0.849 57.276 56.400 0.046 0.000 0.871 238 E CB -0.563 29.156 29.700 0.031 0.000 0.863 238 E HN 0.260 nan 8.360 nan 0.000 0.520 239 D N 1.165 121.604 120.400 0.064 0.000 2.402 239 D HA 0.021 4.658 4.640 -0.005 0.000 0.216 239 D C 1.708 178.070 176.300 0.102 0.000 1.128 239 D CA 0.229 54.267 54.000 0.063 0.000 0.833 239 D CB 1.090 41.908 40.800 0.030 0.000 0.971 239 D HN 0.189 nan 8.370 nan 0.000 0.503 240 V N -1.743 118.247 119.914 0.128 0.000 3.041 240 V HA -0.034 4.083 4.120 -0.005 0.000 0.260 240 V C 2.099 178.264 176.094 0.118 0.000 1.105 240 V CA 0.698 63.097 62.300 0.165 0.000 1.125 240 V CB -0.345 31.554 31.823 0.126 0.000 0.730 240 V HN -0.156 nan 8.190 nan 0.000 0.479 241 K N 1.411 121.862 120.400 0.084 0.000 2.020 241 K HA -0.066 4.251 4.320 -0.005 0.000 0.212 241 K C -0.064 176.580 176.600 0.074 0.000 1.050 241 K CA 2.404 58.731 56.287 0.066 0.000 0.929 241 K CB -1.509 31.020 32.500 0.050 0.000 0.714 241 K HN 0.489 nan 8.250 nan 0.000 0.443 242 P HA -0.080 nan 4.420 nan 0.000 0.234 242 P C 0.310 177.676 177.300 0.110 0.000 1.167 242 P CA 1.006 64.157 63.100 0.084 0.000 0.763 242 P CB 0.164 31.914 31.700 0.082 0.000 0.835 243 L N -1.597 119.712 121.223 0.143 0.000 2.607 243 L HA 0.065 4.402 4.340 -0.005 0.000 0.228 243 L C 2.027 178.982 176.870 0.142 0.000 1.123 243 L CA 0.700 55.653 54.840 0.188 0.000 0.890 243 L CB -0.980 41.263 42.059 0.307 0.000 1.103 243 L HN 0.040 nan 8.230 nan 0.000 0.468 244 T N -3.527 111.085 114.554 0.096 0.000 2.929 244 T HA -0.133 4.214 4.350 -0.005 0.000 0.271 244 T C 1.836 176.569 174.700 0.056 0.000 1.085 244 T CA 1.272 63.412 62.100 0.067 0.000 1.125 244 T CB -0.297 68.598 68.868 0.046 0.000 0.874 244 T HN 0.394 nan 8.240 nan 0.000 0.494 245 S N 0.348 116.082 115.700 0.056 0.000 2.558 245 S HA 0.334 4.801 4.470 -0.005 0.000 0.217 245 S C 0.432 175.053 174.600 0.036 0.000 0.975 245 S CA -0.607 57.615 58.200 0.036 0.000 0.912 245 S CB -0.530 62.686 63.200 0.027 0.000 0.776 245 S HN 0.551 nan 8.310 nan 0.000 0.526 246 I N 2.845 123.457 120.570 0.069 0.000 2.355 246 I HA 0.412 4.579 4.170 -0.005 0.000 0.288 246 I C -2.771 173.424 176.117 0.130 0.000 0.999 246 I CA -2.734 58.611 61.300 0.076 0.000 1.163 246 I CB 1.742 39.797 38.000 0.093 0.000 1.316 246 I HN -0.118 nan 8.210 nan 0.000 0.454 247 P HA 0.074 nan 4.420 nan 0.000 0.265 247 P C -0.863 176.709 177.300 0.454 0.000 1.193 247 P CA 0.003 63.249 63.100 0.243 0.000 0.765 247 P CB 0.629 32.366 31.700 0.062 0.000 0.823 248 V N 4.802 124.998 119.914 0.469 0.000 2.588 248 V HA 0.418 4.535 4.120 -0.005 0.000 0.304 248 V C -0.342 175.756 176.094 0.008 0.000 1.042 248 V CA -0.608 61.880 62.300 0.315 0.000 0.877 248 V CB 1.861 33.918 31.823 0.391 0.000 0.996 248 V HN 0.330 nan 8.190 nan 0.000 0.425 249 L N 6.151 127.110 121.223 -0.439 0.000 2.349 249 L HA 0.761 5.098 4.340 -0.005 0.000 0.278 249 L C -0.786 175.933 176.870 -0.252 0.000 0.996 249 L CA -0.087 54.310 54.840 -0.739 0.000 0.825 249 L CB 1.905 42.933 42.059 -1.719 0.000 1.243 249 L HN 0.443 nan 8.230 nan 0.000 0.412 250 V N 5.779 125.643 119.914 -0.085 0.000 2.417 250 V HA 0.566 4.683 4.120 -0.005 0.000 0.291 250 V C -0.462 175.655 176.094 0.039 0.000 1.024 250 V CA -0.661 61.681 62.300 0.069 0.000 0.861 250 V CB 1.822 33.793 31.823 0.247 0.000 0.985 250 V HN 0.512 nan 8.190 nan 0.000 0.436 251 V N 5.545 125.450 119.914 -0.015 0.000 2.417 251 V HA 0.574 4.691 4.120 -0.005 0.000 0.291 251 V C -0.718 175.317 176.094 -0.099 0.000 1.024 251 V CA -0.493 61.802 62.300 -0.009 0.000 0.861 251 V CB 1.510 33.326 31.823 -0.012 0.000 0.985 251 V HN 0.655 nan 8.190 nan 0.000 0.436 252 F N 1.862 121.810 119.950 -0.004 0.000 2.546 252 F HA 0.790 5.315 4.527 -0.005 0.000 0.320 252 F C 0.942 176.729 175.800 -0.021 0.000 1.076 252 F CA -0.158 57.834 58.000 -0.013 0.000 0.928 252 F CB 2.240 41.233 39.000 -0.011 0.000 1.189 252 F HN 0.626 nan 8.300 nan 0.000 0.465 253 G N 0.377 109.247 108.800 0.118 0.000 2.829 253 G HA2 0.263 4.220 3.960 -0.005 0.000 0.173 253 G HA3 0.263 4.220 3.960 -0.005 0.000 0.173 253 G C -1.220 173.725 174.900 0.074 0.000 1.476 253 G CA -0.068 45.069 45.100 0.062 0.000 1.072 253 G HN 0.482 nan 8.290 nan 0.000 0.577 254 D N -2.409 118.026 120.400 0.059 0.000 2.449 254 D HA 0.302 4.939 4.640 -0.005 0.000 0.250 254 D C 0.051 176.407 176.300 0.093 0.000 1.050 254 D CA -0.515 53.503 54.000 0.030 0.000 1.024 254 D CB 0.549 41.340 40.800 -0.014 0.000 1.218 254 D HN 0.472 nan 8.370 nan 0.000 0.566 255 H N 0.559 119.631 119.070 0.002 0.000 2.791 255 H HA -0.154 4.399 4.556 -0.005 0.000 0.302 255 H C 1.234 176.688 175.328 0.211 0.000 1.198 255 H CA 0.178 56.233 56.048 0.012 0.000 1.145 255 H CB -0.791 28.889 29.762 -0.136 0.000 1.385 255 H HN 0.334 nan 8.280 nan 0.000 0.409 256 I N 0.287 120.998 120.570 0.236 0.000 2.233 256 I HA -0.141 4.026 4.170 -0.005 0.000 0.243 256 I C 2.255 178.580 176.117 0.346 0.000 1.093 256 I CA 1.008 62.478 61.300 0.283 0.000 1.380 256 I CB -0.337 37.773 38.000 0.184 0.000 1.067 256 I HN 0.187 nan 8.210 nan 0.000 0.413 257 E N 0.666 121.002 120.200 0.226 0.000 2.150 257 E HA -0.232 4.115 4.350 -0.005 0.000 0.193 257 E C 1.922 178.626 176.600 0.173 0.000 0.985 257 E CA 0.648 57.151 56.400 0.172 0.000 0.814 257 E CB -0.252 29.507 29.700 0.098 0.000 0.752 257 E HN 0.540 nan 8.360 nan 0.000 0.466 258 E N -0.470 119.845 120.200 0.191 0.000 2.333 258 E HA -0.117 4.230 4.350 -0.005 0.000 0.198 258 E C -0.444 176.076 176.600 -0.135 0.000 1.007 258 E CA 0.268 56.683 56.400 0.026 0.000 0.845 258 E CB 0.121 29.823 29.700 0.002 0.000 0.766 258 E HN 0.003 nan 8.360 nan 0.000 0.507 259 F N -0.151 119.934 119.950 0.225 0.000 2.375 259 F HA 0.296 4.820 4.527 -0.005 0.000 0.361 259 F C -1.761 174.143 175.800 0.174 0.000 1.117 259 F CA -2.754 55.388 58.000 0.236 0.000 1.037 259 F CB 1.632 40.859 39.000 0.378 0.000 1.192 259 F HN -0.120 nan 8.300 nan 0.000 0.452 260 P HA -0.187 nan 4.420 nan 0.000 0.219 260 P C 1.764 179.099 177.300 0.058 0.000 1.146 260 P CA 1.216 64.379 63.100 0.105 0.000 0.808 260 P CB 0.140 31.871 31.700 0.051 0.000 0.779 261 R N -1.649 118.869 120.500 0.030 0.000 2.090 261 R HA -0.101 4.236 4.340 -0.005 0.000 0.228 261 R C 1.675 177.784 176.300 -0.317 0.000 1.110 261 R CA 1.437 57.395 56.100 -0.237 0.000 0.973 261 R CB -0.469 29.578 30.300 -0.421 0.000 0.869 261 R HN 0.235 nan 8.270 nan 0.000 0.440 262 W N -0.455 120.921 121.300 0.126 0.000 2.630 262 W HA 0.292 4.949 4.660 -0.005 0.000 0.275 262 W C 2.362 178.946 176.519 0.109 0.000 1.192 262 W CA 0.248 57.674 57.345 0.134 0.000 1.410 262 W CB -0.132 29.422 29.460 0.155 0.000 1.075 262 W HN 0.128 nan 8.180 nan 0.000 0.581 263 A N 1.742 124.758 122.820 0.327 0.000 1.884 263 A HA -0.238 4.079 4.320 -0.005 0.000 0.219 263 A C -0.223 177.421 177.584 0.100 0.000 1.197 263 A CA 2.250 54.395 52.037 0.180 0.000 0.637 263 A CB -2.162 16.926 19.000 0.147 0.000 0.827 263 A HN 0.136 nan 8.150 nan 0.000 0.450 264 P HA -0.090 nan 4.420 nan 0.000 0.223 264 P C 1.243 178.572 177.300 0.049 0.000 1.151 264 P CA 0.981 64.108 63.100 0.045 0.000 0.787 264 P CB -0.141 31.571 31.700 0.021 0.000 0.788 265 R N -0.665 119.893 120.500 0.096 0.000 2.073 265 R HA -0.031 4.306 4.340 -0.005 0.000 0.229 265 R C 2.321 178.651 176.300 0.050 0.000 1.120 265 R CA 0.715 56.910 56.100 0.159 0.000 0.967 265 R CB -1.147 29.353 30.300 0.333 0.000 0.862 265 R HN 0.132 nan 8.270 nan 0.000 0.436 266 L N 1.859 122.953 121.223 -0.215 0.000 2.042 266 L HA -0.186 4.151 4.340 -0.005 0.000 0.210 266 L C 2.189 178.936 176.870 -0.206 0.000 1.076 266 L CA 1.887 56.309 54.840 -0.697 0.000 0.749 266 L CB -0.450 41.204 42.059 -0.676 0.000 0.893 266 L HN -0.003 nan 8.230 nan 0.000 0.432 267 K N -0.660 119.721 120.400 -0.032 0.000 2.002 267 K HA -0.173 4.144 4.320 -0.005 0.000 0.209 267 K C 2.015 178.660 176.600 0.076 0.000 1.048 267 K CA 1.536 57.858 56.287 0.059 0.000 0.930 267 K CB -0.343 32.180 32.500 0.038 0.000 0.714 267 K HN 0.453 nan 8.250 nan 0.000 0.438 268 A N 0.568 123.421 122.820 0.055 0.000 1.933 268 A HA -0.165 4.152 4.320 -0.005 0.000 0.218 268 A C 2.387 180.039 177.584 0.113 0.000 1.175 268 A CA 1.660 53.740 52.037 0.072 0.000 0.628 268 A CB -0.927 18.103 19.000 0.051 0.000 0.814 268 A HN 0.583 nan 8.150 nan 0.000 0.444 269 c N -1.633 117.031 118.600 0.106 0.000 2.440 269 c HA -0.045 4.522 4.570 -0.005 0.000 0.278 269 c C 2.560 176.731 174.090 0.136 0.000 1.295 269 c CA 0.810 57.244 56.329 0.176 0.000 1.738 269 c CB -1.490 41.169 42.510 0.248 0.000 1.987 269 c HN 0.646 nan 8.230 nan 0.000 0.492 270 H N 0.842 119.944 119.070 0.055 0.000 2.319 270 H HA -0.110 4.443 4.556 -0.005 0.000 0.299 270 H C 2.437 177.779 175.328 0.024 0.000 1.092 270 H CA 2.035 58.095 56.048 0.020 0.000 1.302 270 H CB -0.581 29.170 29.762 -0.019 0.000 1.373 270 H HN 0.489 nan 8.280 nan 0.000 0.497 271 A N 0.993 123.917 122.820 0.174 0.000 1.908 271 A HA -0.203 4.114 4.320 -0.005 0.000 0.218 271 A C 2.350 180.003 177.584 0.115 0.000 1.181 271 A CA 1.568 53.673 52.037 0.114 0.000 0.627 271 A CB -1.081 17.977 19.000 0.096 0.000 0.818 271 A HN 0.395 nan 8.150 nan 0.000 0.445 272 F N 1.048 121.000 119.950 0.003 0.000 2.069 272 F HA -0.197 4.327 4.527 -0.005 0.000 0.298 272 F C 1.930 177.722 175.800 -0.013 0.000 1.113 272 F CA 1.584 59.565 58.000 -0.033 0.000 1.214 272 F CB -0.303 38.642 39.000 -0.092 0.000 0.978 272 F HN 0.153 nan 8.300 nan 0.000 0.474 273 I N 0.959 121.307 120.570 -0.369 0.000 2.179 273 I HA -0.279 3.888 4.170 -0.005 0.000 0.242 273 I C 2.130 178.103 176.117 -0.241 0.000 1.088 273 I CA 1.592 62.630 61.300 -0.438 0.000 1.357 273 I CB -1.535 36.368 38.000 -0.163 0.000 1.051 273 I HN 0.177 nan 8.210 nan 0.000 0.409 274 D N 1.173 121.519 120.400 -0.090 0.000 2.104 274 D HA -0.150 4.487 4.640 -0.005 0.000 0.194 274 D C 2.259 178.523 176.300 -0.061 0.000 0.994 274 D CA 1.745 55.721 54.000 -0.041 0.000 0.830 274 D CB -0.152 40.651 40.800 0.006 0.000 0.959 274 D HN 0.328 nan 8.370 nan 0.000 0.452 275 A N 0.555 123.336 122.820 -0.066 0.000 1.930 275 A HA -0.120 4.197 4.320 -0.005 0.000 0.217 275 A C 2.167 179.704 177.584 -0.079 0.000 1.175 275 A CA 0.932 52.942 52.037 -0.044 0.000 0.627 275 A CB -0.671 18.333 19.000 0.006 0.000 0.815 275 A HN 0.235 nan 8.150 nan 0.000 0.443 276 L N 0.414 121.518 121.223 -0.199 0.000 2.017 276 L HA -0.170 4.167 4.340 -0.005 0.000 0.208 276 L C 1.875 178.684 176.870 -0.103 0.000 1.073 276 L CA 2.220 56.942 54.840 -0.197 0.000 0.745 276 L CB -0.693 41.100 42.059 -0.445 0.000 0.894 276 L HN 0.325 nan 8.230 nan 0.000 0.432 277 N N 0.077 118.715 118.700 -0.103 0.000 2.142 277 N HA -0.101 4.636 4.740 -0.005 0.000 0.186 277 N C 1.812 177.307 175.510 -0.025 0.000 1.023 277 N CA 1.462 54.484 53.050 -0.046 0.000 0.852 277 N CB -0.427 38.039 38.487 -0.034 0.000 0.998 277 N HN 0.515 nan 8.380 nan 0.000 0.424 278 A N 0.627 123.431 122.820 -0.027 0.000 2.019 278 A HA 0.064 4.381 4.320 -0.005 0.000 0.219 278 A C 2.046 179.627 177.584 -0.006 0.000 1.164 278 A CA 1.633 53.663 52.037 -0.012 0.000 0.644 278 A CB -0.402 18.592 19.000 -0.009 0.000 0.805 278 A HN 0.302 nan 8.150 nan 0.000 0.449 279 A N -2.001 120.815 122.820 -0.008 0.000 2.251 279 A HA 0.440 4.757 4.320 -0.005 0.000 0.209 279 A C 1.603 179.191 177.584 0.007 0.000 1.187 279 A CA 1.078 53.118 52.037 0.004 0.000 0.823 279 A CB -0.702 18.304 19.000 0.010 0.000 0.846 279 A HN 1.817 nan 8.150 nan 0.000 0.486 280 G N -1.988 106.814 108.800 0.003 0.000 2.134 280 G HA2 0.007 3.964 3.960 -0.005 0.000 0.209 280 G HA3 0.007 3.964 3.960 -0.005 0.000 0.209 280 G C 0.663 175.569 174.900 0.011 0.000 0.993 280 G CA 0.222 45.327 45.100 0.007 0.000 0.669 280 G HN 1.243 nan 8.290 nan 0.000 0.519 281 G N -0.752 108.052 108.800 0.007 0.000 2.531 281 G HA2 0.615 4.572 3.960 -0.005 0.000 0.281 281 G HA3 0.615 4.572 3.960 -0.005 0.000 0.281 281 G C -0.133 174.780 174.900 0.022 0.000 1.382 281 G CA -0.088 45.023 45.100 0.018 0.000 1.045 281 G HN 0.517 nan 8.290 nan 0.000 0.533 282 K N -0.239 120.190 120.400 0.048 0.000 2.675 282 K HA 0.492 4.809 4.320 -0.005 0.000 0.224 282 K C -0.473 176.209 176.600 0.136 0.000 1.003 282 K CA -0.446 55.888 56.287 0.078 0.000 1.034 282 K CB 0.736 33.281 32.500 0.075 0.000 1.218 282 K HN 0.679 nan 8.250 nan 0.000 0.507 283 G N 1.763 110.609 108.800 0.077 0.000 2.481 283 G HA2 0.416 4.373 3.960 -0.005 0.000 0.315 283 G HA3 0.416 4.373 3.960 -0.005 0.000 0.315 283 G C -1.651 173.291 174.900 0.069 0.000 1.231 283 G CA -0.379 44.757 45.100 0.060 0.000 0.968 283 G HN 0.455 nan 8.290 nan 0.000 0.482 284 Q N 0.732 120.556 119.800 0.040 0.000 2.289 284 Q HA 0.490 4.827 4.340 -0.005 0.000 0.270 284 Q C -1.820 174.147 176.000 -0.054 0.000 1.038 284 Q CA -0.791 55.021 55.803 0.014 0.000 0.812 284 Q CB 2.558 31.329 28.738 0.055 0.000 1.300 284 Q HN 0.499 nan 8.270 nan 0.000 0.427 285 L N 5.109 126.318 121.223 -0.023 0.000 2.259 285 L HA 0.448 4.785 4.340 -0.005 0.000 0.288 285 L C -0.524 176.339 176.870 -0.012 0.000 1.051 285 L CA -0.189 54.622 54.840 -0.049 0.000 0.824 285 L CB 0.849 42.775 42.059 -0.223 0.000 1.206 285 L HN 0.771 nan 8.230 nan 0.000 0.429 286 M N 4.912 124.501 119.600 -0.018 0.000 2.201 286 M HA 0.199 4.676 4.480 -0.005 0.000 0.345 286 M C -0.329 176.008 176.300 0.061 0.000 1.352 286 M CA 0.050 55.352 55.300 0.003 0.000 1.218 286 M CB 0.725 33.295 32.600 -0.050 0.000 1.512 286 M HN 0.615 nan 8.290 nan 0.000 0.447 287 S N 4.935 120.677 115.700 0.070 0.000 2.430 287 S HA 0.306 4.773 4.470 -0.005 0.000 0.289 287 S C 1.037 175.660 174.600 0.038 0.000 1.143 287 S CA -0.735 57.517 58.200 0.088 0.000 1.067 287 S CB 0.442 63.698 63.200 0.094 0.000 0.964 287 S HN 0.918 nan 8.310 nan 0.000 0.485 288 L N 5.825 127.066 121.223 0.030 0.000 2.042 288 L HA -0.021 4.316 4.340 -0.005 0.000 0.210 288 L C -0.766 176.029 176.870 -0.124 0.000 1.076 288 L CA 1.190 56.013 54.840 -0.027 0.000 0.749 288 L CB -1.562 40.491 42.059 -0.010 0.000 0.893 288 L HN 0.474 nan 8.230 nan 0.000 0.432 289 P HA -0.167 nan 4.420 nan 0.000 0.216 289 P C 1.416 178.610 177.300 -0.177 0.000 1.150 289 P CA 1.728 64.662 63.100 -0.277 0.000 0.837 289 P CB -0.020 31.645 31.700 -0.058 0.000 0.786 290 A N -0.736 122.052 122.820 -0.053 0.000 2.067 290 A HA -0.085 4.232 4.320 -0.005 0.000 0.219 290 A C 1.883 179.456 177.584 -0.019 0.000 1.158 290 A CA 1.108 53.141 52.037 -0.006 0.000 0.661 290 A CB -1.353 17.666 19.000 0.032 0.000 0.801 290 A HN 0.164 nan 8.150 nan 0.000 0.452 291 L N -1.212 119.981 121.223 -0.049 0.000 2.611 291 L HA 0.232 4.569 4.340 -0.005 0.000 0.229 291 L C 1.478 178.308 176.870 -0.068 0.000 1.137 291 L CA 0.447 55.265 54.840 -0.036 0.000 0.901 291 L CB -0.321 41.726 42.059 -0.020 0.000 1.098 291 L HN 0.546 nan 8.230 nan 0.000 0.456 292 G N 0.659 109.373 108.800 -0.143 0.000 2.143 292 G HA2 -0.240 3.717 3.960 -0.005 0.000 0.248 292 G HA3 -0.240 3.717 3.960 -0.005 0.000 0.248 292 G C 0.036 174.786 174.900 -0.250 0.000 0.991 292 G CA 0.034 45.046 45.100 -0.147 0.000 0.689 292 G HN 0.149 nan 8.290 nan 0.000 0.522 293 V N 1.189 120.886 119.914 -0.361 0.000 2.357 293 V HA 0.606 4.723 4.120 -0.005 0.000 0.284 293 V C 0.164 176.046 176.094 -0.353 0.000 1.018 293 V CA -0.728 61.435 62.300 -0.228 0.000 0.841 293 V CB 1.154 32.921 31.823 -0.093 0.000 0.991 293 V HN 0.428 nan 8.190 nan 0.000 0.437 294 H N 2.018 121.092 119.070 0.007 0.000 2.621 294 H HA 0.709 5.262 4.556 -0.005 0.000 0.360 294 H C 0.992 176.328 175.328 0.013 0.000 1.163 294 H CA 0.343 56.384 56.048 -0.012 0.000 1.194 294 H CB 1.936 31.680 29.762 -0.030 0.000 1.649 294 H HN 0.815 nan 8.280 nan 0.000 0.532 295 G N 1.264 110.150 108.800 0.144 0.000 2.175 295 G HA2 -0.305 3.652 3.960 -0.005 0.000 0.244 295 G HA3 -0.305 3.652 3.960 -0.005 0.000 0.244 295 G C -0.197 174.817 174.900 0.189 0.000 0.982 295 G CA -0.227 44.983 45.100 0.183 0.000 0.641 295 G HN 0.662 nan 8.290 nan 0.000 0.527 296 N N 1.276 120.052 118.700 0.126 0.000 2.492 296 N HA 0.483 5.220 4.740 -0.005 0.000 0.262 296 N C 0.790 176.378 175.510 0.129 0.000 1.202 296 N CA 0.671 53.784 53.050 0.105 0.000 0.926 296 N CB 0.864 39.387 38.487 0.060 0.000 1.078 296 N HN 0.582 nan 8.380 nan 0.000 0.454 297 S N 0.923 116.705 115.700 0.137 0.000 2.686 297 S HA 0.108 4.575 4.470 -0.005 0.000 0.270 297 S C 1.089 175.700 174.600 0.019 0.000 1.194 297 S CA -0.327 57.952 58.200 0.132 0.000 0.990 297 S CB 0.863 64.241 63.200 0.298 0.000 1.029 297 S HN 0.742 nan 8.310 nan 0.000 0.560 298 H N 0.397 119.367 119.070 -0.167 0.000 2.421 298 H HA 0.122 4.675 4.556 -0.005 0.000 0.298 298 H C 0.801 176.059 175.328 -0.118 0.000 1.087 298 H CA 1.684 57.615 56.048 -0.195 0.000 1.330 298 H CB -0.144 29.545 29.762 -0.122 0.000 1.388 298 H HN 0.371 nan 8.280 nan 0.000 0.526 299 M N 1.716 121.157 119.600 -0.265 0.000 3.533 299 M HA 0.065 4.542 4.480 -0.005 0.000 0.217 299 M C 1.364 177.497 176.300 -0.278 0.000 1.269 299 M CA 0.117 55.172 55.300 -0.407 0.000 1.435 299 M CB -1.021 31.311 32.600 -0.448 0.000 1.105 299 M HN 0.559 nan 8.290 nan 0.000 0.555 300 M N -0.275 119.150 119.600 -0.291 0.000 2.279 300 M HA -0.131 4.346 4.480 -0.005 0.000 0.264 300 M C 1.756 177.879 176.300 -0.294 0.000 1.062 300 M CA 1.432 56.628 55.300 -0.173 0.000 1.099 300 M CB -0.598 31.970 32.600 -0.052 0.000 1.394 300 M HN 0.342 nan 8.290 nan 0.000 0.426 301 M N 0.397 119.551 119.600 -0.743 0.000 2.549 301 M HA -0.046 4.431 4.480 -0.005 0.000 0.260 301 M C 0.875 176.686 176.300 -0.816 0.000 1.076 301 M CA 1.574 56.047 55.300 -1.379 0.000 1.090 301 M CB -1.251 30.134 32.600 -2.025 0.000 1.418 301 M HN 0.551 nan 8.290 nan 0.000 0.486 302 Q N 0.362 119.855 119.800 -0.512 0.000 2.246 302 Q HA 0.153 4.490 4.340 -0.005 0.000 0.222 302 Q C -0.364 175.403 176.000 -0.387 0.000 0.851 302 Q CA -0.379 55.188 55.803 -0.394 0.000 0.945 302 Q CB 0.783 29.346 28.738 -0.292 0.000 1.122 302 Q HN 0.456 nan 8.270 nan 0.000 0.508 303 D N 0.678 120.922 120.400 -0.261 0.000 2.354 303 D HA 0.005 4.642 4.640 -0.005 0.000 0.238 303 D C 0.995 177.163 176.300 -0.219 0.000 1.250 303 D CA 0.252 54.116 54.000 -0.227 0.000 0.911 303 D CB 0.705 41.463 40.800 -0.070 0.000 1.163 303 D HN 0.005 nan 8.370 nan 0.000 0.456 304 R N 0.456 120.836 120.500 -0.200 0.000 2.152 304 R HA -0.110 4.227 4.340 -0.005 0.000 0.232 304 R C 0.855 177.098 176.300 -0.096 0.000 1.117 304 R CA 0.862 56.866 56.100 -0.159 0.000 0.981 304 R CB -0.165 30.052 30.300 -0.137 0.000 0.870 304 R HN 0.400 nan 8.270 nan 0.000 0.451 305 N N 0.893 119.558 118.700 -0.057 0.000 2.380 305 N HA -0.066 4.671 4.740 -0.005 0.000 0.255 305 N C 0.432 175.949 175.510 0.011 0.000 1.158 305 N CA -0.051 52.985 53.050 -0.024 0.000 0.878 305 N CB -0.266 38.221 38.487 -0.000 0.000 1.138 305 N HN 0.165 nan 8.380 nan 0.000 0.509 306 N N 1.410 120.116 118.700 0.010 0.000 2.205 306 N HA -0.174 4.563 4.740 -0.005 0.000 0.186 306 N C 1.252 176.907 175.510 0.241 0.000 1.015 306 N CA 0.826 53.975 53.050 0.165 0.000 0.862 306 N CB -0.540 37.983 38.487 0.060 0.000 0.986 306 N HN 0.358 nan 8.380 nan 0.000 0.429 307 L N 0.072 121.273 121.223 -0.036 0.000 2.156 307 L HA -0.051 4.286 4.340 -0.005 0.000 0.208 307 L C 2.885 179.669 176.870 -0.143 0.000 1.095 307 L CA 1.052 55.705 54.840 -0.312 0.000 0.770 307 L CB -0.578 41.129 42.059 -0.588 0.000 0.914 307 L HN 0.308 nan 8.230 nan 0.000 0.439 308 Q N 0.524 120.298 119.800 -0.042 0.000 2.079 308 Q HA -0.156 4.181 4.340 -0.005 0.000 0.200 308 Q C 2.228 178.246 176.000 0.029 0.000 0.974 308 Q CA 1.696 57.503 55.803 0.006 0.000 0.840 308 Q CB 0.091 28.835 28.738 0.010 0.000 0.898 308 Q HN 0.332 nan 8.270 nan 0.000 0.430 309 V N 1.391 121.347 119.914 0.071 0.000 2.343 309 V HA -0.274 3.843 4.120 -0.005 0.000 0.247 309 V C 2.498 178.582 176.094 -0.016 0.000 1.051 309 V CA 1.766 64.130 62.300 0.107 0.000 1.036 309 V CB -1.233 30.755 31.823 0.274 0.000 0.654 309 V HN 0.539 nan 8.190 nan 0.000 0.451 310 A N 0.090 122.826 122.820 -0.140 0.000 1.883 310 A HA -0.296 4.021 4.320 -0.005 0.000 0.217 310 A C 2.015 179.544 177.584 -0.092 0.000 1.186 310 A CA 2.200 53.996 52.037 -0.402 0.000 0.624 310 A CB -0.766 17.999 19.000 -0.392 0.000 0.822 310 A HN 0.535 nan 8.150 nan 0.000 0.444 311 D N 0.016 120.447 120.400 0.051 0.000 2.133 311 D HA -0.158 4.479 4.640 -0.005 0.000 0.195 311 D C 1.933 178.247 176.300 0.022 0.000 0.997 311 D CA 1.277 55.323 54.000 0.077 0.000 0.840 311 D CB -0.419 40.442 40.800 0.102 0.000 0.947 311 D HN 0.475 nan 8.370 nan 0.000 0.452 312 L N 0.273 121.504 121.223 0.013 0.000 2.046 312 L HA -0.157 4.180 4.340 -0.005 0.000 0.208 312 L C 2.563 179.451 176.870 0.030 0.000 1.077 312 L CA 0.784 55.641 54.840 0.027 0.000 0.747 312 L CB -0.291 41.783 42.059 0.024 0.000 0.896 312 L HN 0.029 nan 8.230 nan 0.000 0.432 313 I N -0.551 119.996 120.570 -0.038 0.000 2.202 313 I HA -0.299 3.868 4.170 -0.005 0.000 0.242 313 I C 2.382 178.478 176.117 -0.035 0.000 1.091 313 I CA 1.268 62.536 61.300 -0.053 0.000 1.368 313 I CB -0.182 37.714 38.000 -0.175 0.000 1.058 313 I HN 0.194 nan 8.210 nan 0.000 0.410 314 L N 0.241 121.371 121.223 -0.155 0.000 2.131 314 L HA -0.243 4.094 4.340 -0.005 0.000 0.210 314 L C 2.162 179.008 176.870 -0.040 0.000 1.092 314 L CA 1.519 56.229 54.840 -0.216 0.000 0.759 314 L CB -0.620 41.282 42.059 -0.262 0.000 0.903 314 L HN 0.310 nan 8.230 nan 0.000 0.435 315 D N -0.650 119.762 120.400 0.020 0.000 2.117 315 D HA -0.278 4.359 4.640 -0.005 0.000 0.197 315 D C 2.019 178.362 176.300 0.071 0.000 0.987 315 D CA 1.154 55.181 54.000 0.046 0.000 0.829 315 D CB -0.136 40.697 40.800 0.056 0.000 0.961 315 D HN 0.320 nan 8.370 nan 0.000 0.460 316 W N 0.731 121.998 121.300 -0.055 0.000 2.358 316 W HA -0.076 4.581 4.660 -0.005 0.000 0.303 316 W C 1.899 178.386 176.519 -0.054 0.000 1.208 316 W CA 1.323 58.642 57.345 -0.044 0.000 1.274 316 W CB -0.216 29.221 29.460 -0.038 0.000 1.138 316 W HN 0.002 nan 8.180 nan 0.000 0.515 317 I N 0.629 121.264 120.570 0.109 0.000 2.179 317 I HA -0.235 3.932 4.170 -0.005 0.000 0.242 317 I C 2.701 178.719 176.117 -0.165 0.000 1.088 317 I CA 1.646 62.891 61.300 -0.090 0.000 1.357 317 I CB -1.334 36.630 38.000 -0.061 0.000 1.051 317 I HN 0.182 nan 8.210 nan 0.000 0.409 318 G N 0.558 109.323 108.800 -0.059 0.000 2.440 318 G HA2 -0.246 3.711 3.960 -0.005 0.000 0.218 318 G HA3 -0.246 3.711 3.960 -0.005 0.000 0.218 318 G C 1.818 176.648 174.900 -0.118 0.000 1.154 318 G CA 0.527 45.607 45.100 -0.033 0.000 0.767 318 G HN 0.299 nan 8.290 nan 0.000 0.552 319 R N -0.046 120.343 120.500 -0.186 0.000 2.235 319 R HA 0.067 4.404 4.340 -0.005 0.000 0.213 319 R C 1.348 177.456 176.300 -0.319 0.000 1.059 319 R CA 0.682 56.652 56.100 -0.217 0.000 0.997 319 R CB 0.005 30.190 30.300 -0.193 0.000 0.884 319 R HN 0.295 nan 8.270 nan 0.000 0.462 320 N N -0.347 118.059 118.700 -0.491 0.000 2.187 320 N HA -0.002 4.735 4.740 -0.005 0.000 0.212 320 N C 0.257 175.549 175.510 -0.364 0.000 1.152 320 N CA 0.544 53.262 53.050 -0.553 0.000 0.872 320 N CB 1.348 39.172 38.487 -1.105 0.000 1.025 320 N HN 0.197 nan 8.380 nan 0.000 0.514 321 T N -3.150 111.263 114.554 -0.234 0.000 3.170 321 T HA 0.451 4.798 4.350 -0.005 0.000 0.288 321 T C 0.737 175.443 174.700 0.010 0.000 0.992 321 T CA -0.456 61.566 62.100 -0.129 0.000 0.909 321 T CB 0.578 69.403 68.868 -0.070 0.000 1.133 321 T HN 0.050 nan 8.240 nan 0.000 0.530 322 A N 0.000 122.796 122.820 -0.041 0.000 2.254 322 A HA 0.000 4.317 4.320 -0.005 0.000 0.244 322 A CA 0.000 52.029 52.037 -0.014 0.000 0.836 322 A CB 0.000 18.972 19.000 -0.047 0.000 0.831 322 A HN 0.000 nan 8.150 nan 0.000 0.486