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 1u5b_1_B DATA FIRST_RESID 14 DATA SEQUENCE EYGQTQKMNL FQSVTSALDN SLAKDPTAVI FGEDVAFGGV FRCTVGLRDK DATA SEQUENCE YGKDRVFNTP LCEQGIVGFG IGIAVTGATA IAEIQFADYI FPAFDQIVNE DATA SEQUENCE AAKYRYRSGD LFNCGSLTIR SPWGCVGHGA LYHSQSPEAF FAHCPGIKVV DATA SEQUENCE IPRSPFQAKG LLLSCIEDKN PCIFFEPKIL YRAAAEEVPI EPYNIPLSQA DATA SEQUENCE EVIQEGSDVT LVAWGTQVHV IREVASMAKE KLGVSCEVID LRTIIPWDVD DATA SEQUENCE TICKSVIKTG RLLISHEAPL TGGFASEISS TVQEECFLNL EAPISRVCGY DATA SEQUENCE DTPFPHIFEP FYIPDKWKCY DALRKMINY 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 14 E HA 0.000 nan 4.350 nan 0.000 0.291 14 E C 0.000 176.405 176.600 -0.326 0.000 1.382 14 E CA 0.000 56.272 56.400 -0.214 0.000 0.976 14 E CB 0.000 29.630 29.700 -0.116 0.000 0.812 15 Y N 1.682 121.957 120.300 -0.041 0.000 2.631 15 Y HA 0.518 5.068 4.550 -0.000 0.000 0.361 15 Y C 0.847 176.737 175.900 -0.017 0.000 0.941 15 Y CA 0.415 58.492 58.100 -0.039 0.000 1.327 15 Y CB 1.248 39.637 38.460 -0.119 0.000 1.299 15 Y HN 0.474 nan 8.280 nan 0.000 0.578 16 G N 0.452 109.301 108.800 0.082 0.000 2.698 16 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.233 16 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.233 16 G C -0.435 174.500 174.900 0.058 0.000 1.352 16 G CA -0.745 44.394 45.100 0.064 0.000 0.879 16 G HN 0.372 nan 8.290 nan 0.000 0.567 17 Q N 0.548 120.376 119.800 0.047 0.000 2.330 17 Q HA 0.430 4.769 4.340 -0.000 0.000 0.279 17 Q C 0.961 176.990 176.000 0.049 0.000 1.024 17 Q CA 1.003 56.830 55.803 0.039 0.000 0.900 17 Q CB 0.169 28.926 28.738 0.031 0.000 1.221 17 Q HN 0.999 nan 8.270 nan 0.000 0.396 18 T N 0.962 115.542 114.554 0.043 0.000 2.940 18 T HA 0.617 4.967 4.350 -0.000 0.000 0.288 18 T C -0.662 174.060 174.700 0.037 0.000 1.045 18 T CA -0.883 61.247 62.100 0.050 0.000 1.018 18 T CB 1.882 70.785 68.868 0.058 0.000 1.151 18 T HN 0.709 nan 8.240 nan 0.000 0.529 19 Q N -0.328 119.496 119.800 0.039 0.000 2.462 19 Q HA 0.475 4.815 4.340 -0.000 0.000 0.285 19 Q C -1.589 174.425 176.000 0.024 0.000 1.035 19 Q CA -1.197 54.620 55.803 0.024 0.000 0.799 19 Q CB 1.668 30.415 28.738 0.015 0.000 1.452 19 Q HN 0.595 nan 8.270 nan 0.000 0.404 20 K N 1.722 122.129 120.400 0.012 0.000 2.412 20 K HA 0.270 4.590 4.320 -0.000 0.000 0.284 20 K C -0.655 175.938 176.600 -0.012 0.000 1.046 20 K CA 0.739 57.031 56.287 0.008 0.000 0.999 20 K CB 0.448 32.951 32.500 0.004 0.000 0.941 20 K HN 0.497 nan 8.250 nan 0.000 0.474 21 M N 2.938 122.534 119.600 -0.008 0.000 2.446 21 M HA 0.179 4.659 4.480 -0.000 0.000 0.294 21 M C -0.395 175.880 176.300 -0.043 0.000 1.158 21 M CA -1.164 54.103 55.300 -0.054 0.000 0.899 21 M CB 2.088 34.662 32.600 -0.044 0.000 1.687 21 M HN 0.621 nan 8.290 nan 0.000 0.455 22 N N 1.424 120.063 118.700 -0.103 0.000 2.418 22 N HA 0.253 4.993 4.740 -0.000 0.000 0.283 22 N C 0.370 175.868 175.510 -0.020 0.000 1.267 22 N CA -0.710 52.317 53.050 -0.038 0.000 0.975 22 N CB 0.342 38.825 38.487 -0.006 0.000 1.167 22 N HN 0.674 nan 8.380 nan 0.000 0.581 23 L N -0.625 120.663 121.223 0.110 0.000 2.017 23 L HA 0.020 4.360 4.340 -0.000 0.000 0.208 23 L C 2.042 179.078 176.870 0.277 0.000 1.073 23 L CA 1.635 56.595 54.840 0.199 0.000 0.745 23 L CB -1.278 40.922 42.059 0.234 0.000 0.894 23 L HN 0.695 nan 8.230 nan 0.000 0.432 24 F N 0.004 120.109 119.950 0.258 0.000 2.171 24 F HA -0.181 4.346 4.527 -0.000 0.000 0.300 24 F C 2.166 177.981 175.800 0.024 0.000 1.090 24 F CA 1.673 59.711 58.000 0.062 0.000 1.293 24 F CB -1.195 37.696 39.000 -0.182 0.000 1.013 24 F HN 0.229 nan 8.300 nan 0.000 0.486 25 Q N 0.906 120.326 119.800 -0.632 0.000 2.119 25 Q HA -0.126 4.214 4.340 -0.000 0.000 0.201 25 Q C 2.525 178.426 176.000 -0.166 0.000 0.972 25 Q CA 1.916 57.420 55.803 -0.499 0.000 0.847 25 Q CB -0.346 28.042 28.738 -0.582 0.000 0.903 25 Q HN 0.675 nan 8.270 nan 0.000 0.433 26 S N -0.242 115.408 115.700 -0.084 0.000 2.402 26 S HA -0.100 4.370 4.470 -0.000 0.000 0.229 26 S C 2.042 176.628 174.600 -0.022 0.000 1.021 26 S CA 0.987 59.172 58.200 -0.026 0.000 0.974 26 S CB -0.481 62.731 63.200 0.020 0.000 0.800 26 S HN 0.133 nan 8.310 nan 0.000 0.484 27 V N 2.412 122.348 119.914 0.037 0.000 2.270 27 V HA -0.164 3.956 4.120 -0.000 0.000 0.245 27 V C 2.908 178.993 176.094 -0.014 0.000 1.043 27 V CA 2.309 64.632 62.300 0.038 0.000 1.014 27 V CB -1.586 30.329 31.823 0.154 0.000 0.645 27 V HN 0.594 nan 8.190 nan 0.000 0.447 28 T N -0.576 113.985 114.554 0.012 0.000 2.699 28 T HA -0.260 4.090 4.350 -0.000 0.000 0.268 28 T C 2.111 176.797 174.700 -0.023 0.000 1.036 28 T CA 2.054 64.156 62.100 0.004 0.000 1.147 28 T CB -0.370 68.516 68.868 0.030 0.000 0.862 28 T HN 0.496 nan 8.240 nan 0.000 0.446 29 S N 0.709 116.385 115.700 -0.040 0.000 2.368 29 S HA 0.005 4.475 4.470 -0.000 0.000 0.224 29 S C 2.440 176.991 174.600 -0.082 0.000 1.029 29 S CA 1.159 59.333 58.200 -0.042 0.000 0.988 29 S CB -0.570 62.608 63.200 -0.036 0.000 0.838 29 S HN 0.523 nan 8.310 nan 0.000 0.462 30 A N 1.619 124.360 122.820 -0.132 0.000 1.892 30 A HA -0.037 4.283 4.320 -0.000 0.000 0.218 30 A C 2.219 179.690 177.584 -0.188 0.000 1.188 30 A CA 1.698 53.609 52.037 -0.211 0.000 0.631 30 A CB -0.890 17.942 19.000 -0.280 0.000 0.822 30 A HN 0.587 nan 8.150 nan 0.000 0.447 31 L N -0.887 120.245 121.223 -0.152 0.000 2.072 31 L HA -0.147 4.193 4.340 -0.000 0.000 0.205 31 L C 2.493 179.274 176.870 -0.147 0.000 1.079 31 L CA 1.474 56.222 54.840 -0.154 0.000 0.752 31 L CB -0.608 41.379 42.059 -0.120 0.000 0.906 31 L HN 0.422 nan 8.230 nan 0.000 0.436 32 D N 0.663 121.024 120.400 -0.065 0.000 2.104 32 D HA -0.207 4.433 4.640 -0.000 0.000 0.194 32 D C 1.760 178.032 176.300 -0.046 0.000 0.994 32 D CA 1.549 55.561 54.000 0.020 0.000 0.830 32 D CB -0.108 40.759 40.800 0.112 0.000 0.959 32 D HN 0.377 nan 8.370 nan 0.000 0.452 33 N N -0.366 118.296 118.700 -0.062 0.000 2.094 33 N HA -0.133 4.607 4.740 -0.000 0.000 0.191 33 N C 1.999 177.434 175.510 -0.125 0.000 1.023 33 N CA 1.288 54.294 53.050 -0.073 0.000 0.857 33 N CB -0.014 38.415 38.487 -0.096 0.000 1.013 33 N HN 0.033 nan 8.380 nan 0.000 0.426 34 S N 1.013 116.608 115.700 -0.175 0.000 2.356 34 S HA -0.025 4.445 4.470 -0.000 0.000 0.223 34 S C 2.025 176.485 174.600 -0.234 0.000 1.032 34 S CA 0.742 58.826 58.200 -0.193 0.000 1.005 34 S CB -0.236 62.839 63.200 -0.208 0.000 0.867 34 S HN 0.232 nan 8.310 nan 0.000 0.449 35 L N 1.094 122.095 121.223 -0.369 0.000 2.046 35 L HA -0.140 4.200 4.340 -0.000 0.000 0.208 35 L C 2.796 179.383 176.870 -0.472 0.000 1.077 35 L CA 1.207 55.692 54.840 -0.592 0.000 0.747 35 L CB -0.704 40.606 42.059 -1.248 0.000 0.896 35 L HN 0.330 nan 8.230 nan 0.000 0.432 36 A N 0.949 123.585 122.820 -0.308 0.000 1.902 36 A HA -0.222 4.098 4.320 -0.000 0.000 0.217 36 A C 2.278 179.855 177.584 -0.012 0.000 1.181 36 A CA 2.072 54.116 52.037 0.012 0.000 0.623 36 A CB -0.352 18.718 19.000 0.117 0.000 0.818 36 A HN 0.551 nan 8.150 nan 0.000 0.443 37 K N -1.551 118.814 120.400 -0.059 0.000 2.361 37 K HA 0.051 4.371 4.320 -0.000 0.000 0.194 37 K C -0.551 176.019 176.600 -0.051 0.000 1.032 37 K CA 0.628 56.890 56.287 -0.041 0.000 1.048 37 K CB 0.218 32.692 32.500 -0.044 0.000 0.842 37 K HN 0.194 nan 8.250 nan 0.000 0.526 38 D N 1.527 121.881 120.400 -0.077 0.000 2.440 38 D HA 0.253 4.893 4.640 -0.000 0.000 0.252 38 D C -2.252 174.010 176.300 -0.063 0.000 1.180 38 D CA -2.558 51.401 54.000 -0.069 0.000 0.894 38 D CB 2.066 42.813 40.800 -0.088 0.000 1.111 38 D HN -0.167 nan 8.370 nan 0.000 0.544 39 P HA -0.055 nan 4.420 nan 0.000 0.226 39 P C 1.233 178.527 177.300 -0.010 0.000 1.153 39 P CA 1.003 64.095 63.100 -0.014 0.000 0.777 39 P CB 0.188 31.889 31.700 0.002 0.000 0.794 40 T N -3.805 110.738 114.554 -0.019 0.000 3.085 40 T HA 0.214 4.564 4.350 -0.000 0.000 0.263 40 T C 0.953 175.652 174.700 -0.000 0.000 1.127 40 T CA -0.001 62.094 62.100 -0.008 0.000 1.103 40 T CB -0.664 68.194 68.868 -0.017 0.000 0.921 40 T HN 0.005 nan 8.240 nan 0.000 0.510 41 A N 1.879 124.682 122.820 -0.027 0.000 2.440 41 A HA 0.612 4.932 4.320 -0.000 0.000 0.251 41 A C 0.294 177.886 177.584 0.014 0.000 1.089 41 A CA -0.466 51.551 52.037 -0.034 0.000 0.779 41 A CB 0.203 19.142 19.000 -0.101 0.000 1.022 41 A HN 1.007 nan 8.150 nan 0.000 0.492 42 V N 0.360 120.322 119.914 0.080 0.000 3.040 42 V HA 0.833 4.953 4.120 -0.000 0.000 0.312 42 V C -0.601 175.552 176.094 0.099 0.000 1.115 42 V CA -0.871 61.536 62.300 0.179 0.000 0.998 42 V CB 1.689 33.759 31.823 0.412 0.000 1.042 42 V HN 0.700 nan 8.190 nan 0.000 0.433 43 I N 3.687 124.255 120.570 -0.004 0.000 2.498 43 I HA 0.806 4.975 4.170 -0.000 0.000 0.290 43 I C -1.018 174.863 176.117 -0.394 0.000 1.032 43 I CA -0.385 60.763 61.300 -0.254 0.000 1.073 43 I CB 1.946 39.833 38.000 -0.189 0.000 1.251 43 I HN 0.887 nan 8.210 nan 0.000 0.426 44 F N 3.219 122.916 119.950 -0.421 0.000 2.678 44 F HA 0.959 5.486 4.527 -0.000 0.000 0.308 44 F C -0.233 175.420 175.800 -0.246 0.000 1.118 44 F CA -0.723 56.920 58.000 -0.595 0.000 0.959 44 F CB 1.388 39.790 39.000 -0.998 0.000 1.305 44 F HN 0.689 nan 8.300 nan 0.000 0.443 45 G N 0.681 109.483 108.800 0.002 0.000 2.345 45 G HA2 0.303 4.263 3.960 -0.000 0.000 0.285 45 G HA3 0.303 4.263 3.960 -0.000 0.000 0.285 45 G C -2.104 172.834 174.900 0.063 0.000 1.297 45 G CA -1.125 44.003 45.100 0.046 0.000 0.875 45 G HN 0.857 nan 8.290 nan 0.000 0.506 46 E N 1.281 121.527 120.200 0.077 0.000 2.324 46 E HA 0.344 4.694 4.350 -0.000 0.000 0.271 46 E C -0.313 176.351 176.600 0.106 0.000 1.028 46 E CA 0.308 56.761 56.400 0.087 0.000 0.890 46 E CB 0.479 30.238 29.700 0.098 0.000 1.004 46 E HN 0.470 nan 8.360 nan 0.000 0.431 47 D N 1.343 121.815 120.400 0.121 0.000 3.059 47 D HA -0.200 4.440 4.640 -0.000 0.000 0.220 47 D C 1.187 177.651 176.300 0.273 0.000 1.169 47 D CA 0.997 55.128 54.000 0.218 0.000 0.902 47 D CB -1.502 39.444 40.800 0.244 0.000 1.116 47 D HN 0.430 nan 8.370 nan 0.000 0.417 48 V N -2.405 117.589 119.914 0.134 0.000 2.809 48 V HA 0.039 4.159 4.120 -0.000 0.000 0.256 48 V C 2.460 178.603 176.094 0.082 0.000 1.080 48 V CA 1.900 64.233 62.300 0.054 0.000 1.102 48 V CB -0.303 31.500 31.823 -0.034 0.000 0.705 48 V HN 0.301 nan 8.190 nan 0.000 0.475 49 A N 1.615 124.537 122.820 0.170 0.000 1.902 49 A HA -0.091 4.229 4.320 -0.000 0.000 0.217 49 A C 1.996 179.694 177.584 0.190 0.000 1.181 49 A CA 1.912 54.052 52.037 0.171 0.000 0.623 49 A CB -0.908 18.204 19.000 0.186 0.000 0.818 49 A HN 1.008 nan 8.150 nan 0.000 0.443 50 F N -1.213 118.745 119.950 0.013 0.000 2.748 50 F HA 0.418 4.945 4.527 -0.000 0.000 0.299 50 F C 1.226 177.021 175.800 -0.007 0.000 1.154 50 F CA 0.531 58.533 58.000 0.003 0.000 1.446 50 F CB -0.437 38.559 39.000 -0.007 0.000 1.112 50 F HN 0.350 nan 8.300 nan 0.000 0.584 51 G N -0.964 107.531 108.800 -0.508 0.000 2.485 51 G HA2 0.281 4.241 3.960 -0.000 0.000 0.181 51 G HA3 0.281 4.241 3.960 -0.000 0.000 0.181 51 G C 0.700 175.236 174.900 -0.606 0.000 0.999 51 G CA -0.085 44.684 45.100 -0.551 0.000 0.721 51 G HN 1.446 nan 8.290 nan 0.000 0.486 52 G N -1.479 106.880 108.800 -0.736 0.000 2.712 52 G HA2 0.186 4.146 3.960 -0.000 0.000 0.686 52 G HA3 0.186 4.146 3.960 -0.000 0.000 0.686 52 G C 1.044 175.729 174.900 -0.358 0.000 1.321 52 G CA 0.691 45.597 45.100 -0.323 0.000 0.813 52 G HN 1.766 nan 8.290 nan 0.000 0.599 53 V N -1.834 117.999 119.914 -0.135 0.000 2.913 53 V HA 0.236 4.356 4.120 -0.000 0.000 0.260 53 V C 1.902 177.611 176.094 -0.642 0.000 1.098 53 V CA 2.282 64.424 62.300 -0.263 0.000 1.121 53 V CB -0.620 31.049 31.823 -0.256 0.000 0.714 53 V HN 0.849 nan 8.190 nan 0.000 0.487 54 F N 0.559 120.331 119.950 -0.296 0.000 2.639 54 F HA 0.581 5.108 4.527 -0.000 0.000 0.302 54 F C 1.246 176.612 175.800 -0.723 0.000 1.097 54 F CA -0.752 56.945 58.000 -0.505 0.000 1.294 54 F CB 0.245 38.833 39.000 -0.686 0.000 1.027 54 F HN 0.016 nan 8.300 nan 0.000 0.550 55 R N -1.826 118.389 120.500 -0.474 0.000 3.878 55 R HA -0.222 4.118 4.340 -0.000 0.000 0.330 55 R C 0.981 177.138 176.300 -0.238 0.000 1.186 55 R CA 0.808 56.622 56.100 -0.477 0.000 0.885 55 R CB -3.117 26.782 30.300 -0.668 0.000 1.377 55 R HN 0.402 nan 8.270 nan 0.000 0.523 56 C N 0.009 119.197 119.300 -0.187 0.000 2.456 56 C HA -0.014 4.446 4.460 -0.000 0.000 0.279 56 C C 1.997 176.975 174.990 -0.020 0.000 1.427 56 C CA 1.323 60.325 59.018 -0.028 0.000 1.778 56 C CB -0.654 27.056 27.740 -0.050 0.000 1.842 56 C HN 0.675 nan 8.230 nan 0.000 0.531 57 T N -1.772 112.733 114.554 -0.082 0.000 3.228 57 T HA 0.296 4.646 4.350 -0.000 0.000 0.278 57 T C 0.189 174.853 174.700 -0.060 0.000 1.014 57 T CA -0.122 61.941 62.100 -0.061 0.000 0.904 57 T CB -0.779 68.045 68.868 -0.074 0.000 1.110 57 T HN 0.289 nan 8.240 nan 0.000 0.541 58 V N -0.048 119.826 119.914 -0.067 0.000 2.681 58 V HA 0.465 4.585 4.120 -0.000 0.000 0.306 58 V C 1.606 177.699 176.094 -0.002 0.000 1.077 58 V CA 0.630 62.898 62.300 -0.053 0.000 1.224 58 V CB -0.449 31.365 31.823 -0.015 0.000 0.879 58 V HN 0.882 nan 8.190 nan 0.000 0.494 59 G N 2.697 111.496 108.800 -0.001 0.000 2.284 59 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.261 59 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.261 59 G C 0.513 175.435 174.900 0.036 0.000 0.997 59 G CA 0.599 45.707 45.100 0.014 0.000 0.621 59 G HN 0.893 nan 8.290 nan 0.000 0.534 60 L N -0.305 120.962 121.223 0.073 0.000 2.131 60 L HA 0.143 4.483 4.340 -0.000 0.000 0.206 60 L C 2.817 179.798 176.870 0.184 0.000 1.087 60 L CA 1.446 56.392 54.840 0.177 0.000 0.767 60 L CB -0.461 41.698 42.059 0.167 0.000 0.917 60 L HN 0.318 nan 8.230 nan 0.000 0.441 61 R N 0.553 121.125 120.500 0.120 0.000 2.081 61 R HA -0.180 4.160 4.340 -0.000 0.000 0.235 61 R C 1.839 178.190 176.300 0.085 0.000 1.131 61 R CA 1.879 58.054 56.100 0.126 0.000 0.960 61 R CB -0.094 30.275 30.300 0.114 0.000 0.856 61 R HN 0.326 nan 8.270 nan 0.000 0.436 62 D N 0.102 120.528 120.400 0.042 0.000 2.144 62 D HA -0.165 4.475 4.640 -0.000 0.000 0.200 62 D C 1.667 177.931 176.300 -0.060 0.000 0.978 62 D CA 1.181 55.182 54.000 0.001 0.000 0.833 62 D CB -0.055 40.740 40.800 -0.010 0.000 0.961 62 D HN 0.254 nan 8.370 nan 0.000 0.470 63 K N -0.759 119.564 120.400 -0.129 0.000 2.103 63 K HA -0.108 4.212 4.320 -0.000 0.000 0.204 63 K C 1.223 177.520 176.600 -0.505 0.000 1.052 63 K CA 0.991 57.049 56.287 -0.382 0.000 0.945 63 K CB 0.135 32.301 32.500 -0.556 0.000 0.722 63 K HN 0.123 nan 8.250 nan 0.000 0.443 64 Y N -1.076 119.242 120.300 0.030 0.000 2.430 64 Y HA 0.327 4.877 4.550 -0.000 0.000 0.254 64 Y C 0.436 176.366 175.900 0.051 0.000 1.088 64 Y CA 0.229 58.350 58.100 0.036 0.000 1.267 64 Y CB 1.769 40.250 38.460 0.035 0.000 1.204 64 Y HN 0.165 nan 8.280 nan 0.000 0.515 65 G N 1.010 109.911 108.800 0.169 0.000 2.576 65 G HA2 -0.159 3.801 3.960 -0.000 0.000 0.686 65 G HA3 -0.159 3.801 3.960 -0.000 0.000 0.686 65 G C 0.409 175.405 174.900 0.159 0.000 1.242 65 G CA -0.384 44.794 45.100 0.131 0.000 0.819 65 G HN 0.229 nan 8.290 nan 0.000 0.655 66 K N -0.520 119.955 120.400 0.126 0.000 2.362 66 K HA -0.067 4.253 4.320 -0.000 0.000 0.200 66 K C 1.475 178.177 176.600 0.170 0.000 1.046 66 K CA 1.899 58.274 56.287 0.147 0.000 0.952 66 K CB -0.005 32.551 32.500 0.094 0.000 0.753 66 K HN 0.555 nan 8.250 nan 0.000 0.466 67 D N 1.022 121.496 120.400 0.122 0.000 2.355 67 D HA -0.109 4.531 4.640 -0.000 0.000 0.218 67 D C 1.409 177.866 176.300 0.263 0.000 1.004 67 D CA 0.400 54.441 54.000 0.069 0.000 0.880 67 D CB 0.076 40.886 40.800 0.018 0.000 0.911 67 D HN 0.337 nan 8.370 nan 0.000 0.528 68 R N -0.327 120.379 120.500 0.343 0.000 2.316 68 R HA 0.258 4.598 4.340 -0.000 0.000 0.201 68 R C -0.130 176.383 176.300 0.355 0.000 0.888 68 R CA 0.086 56.399 56.100 0.355 0.000 1.041 68 R CB 1.703 32.131 30.300 0.214 0.000 1.115 68 R HN -0.016 nan 8.270 nan 0.000 0.559 69 V N 2.706 122.839 119.914 0.364 0.000 2.419 69 V HA 0.401 4.521 4.120 -0.000 0.000 0.287 69 V C -1.093 175.164 176.094 0.271 0.000 1.017 69 V CA -0.845 61.565 62.300 0.184 0.000 0.844 69 V CB 1.032 32.935 31.823 0.133 0.000 1.011 69 V HN 0.167 nan 8.190 nan 0.000 0.429 70 F N 1.673 121.714 119.950 0.153 0.000 2.668 70 F HA 0.689 5.216 4.527 -0.000 0.000 0.309 70 F C -0.588 175.292 175.800 0.133 0.000 1.117 70 F CA -1.222 56.855 58.000 0.128 0.000 0.951 70 F CB 1.373 40.438 39.000 0.107 0.000 1.323 70 F HN 0.212 nan 8.300 nan 0.000 0.451 71 N N 1.264 120.143 118.700 0.299 0.000 2.514 71 N HA 0.399 5.138 4.740 -0.000 0.000 0.277 71 N C -0.198 175.447 175.510 0.225 0.000 1.126 71 N CA -0.029 53.136 53.050 0.191 0.000 0.978 71 N CB 1.625 40.196 38.487 0.139 0.000 1.106 71 N HN 0.906 nan 8.380 nan 0.000 0.461 72 T N -1.401 113.231 114.554 0.129 0.000 2.923 72 T HA 0.632 4.982 4.350 -0.000 0.000 0.281 72 T C -2.356 172.359 174.700 0.024 0.000 0.995 72 T CA -1.678 60.454 62.100 0.053 0.000 0.985 72 T CB 0.914 69.783 68.868 0.003 0.000 1.114 72 T HN 0.142 nan 8.240 nan 0.000 0.548 73 P HA 0.204 nan 4.420 nan 0.000 0.271 73 P C -0.561 176.744 177.300 0.008 0.000 1.244 73 P CA -0.647 62.449 63.100 -0.007 0.000 0.793 73 P CB 0.318 32.004 31.700 -0.023 0.000 0.984 74 L N 1.948 123.175 121.223 0.006 0.000 2.387 74 L HA 0.295 4.635 4.340 -0.000 0.000 0.267 74 L C -0.805 176.073 176.870 0.013 0.000 1.197 74 L CA 0.001 54.847 54.840 0.011 0.000 1.070 74 L CB -0.700 41.356 42.059 -0.006 0.000 1.349 74 L HN 0.401 nan 8.230 nan 0.000 0.422 75 C N 3.021 122.341 119.300 0.034 0.000 3.044 75 C HA 0.222 4.682 4.460 -0.000 0.000 0.382 75 C C 0.986 176.023 174.990 0.079 0.000 1.071 75 C CA -0.594 58.452 59.018 0.046 0.000 1.296 75 C CB 0.884 28.644 27.740 0.033 0.000 1.730 75 C HN 0.869 nan 8.230 nan 0.000 0.513 76 E N 1.247 121.507 120.200 0.099 0.000 2.107 76 E HA -0.195 4.155 4.350 -0.000 0.000 0.191 76 E C 2.235 178.921 176.600 0.144 0.000 0.982 76 E CA 1.756 58.237 56.400 0.135 0.000 0.809 76 E CB 0.059 29.855 29.700 0.161 0.000 0.756 76 E HN 0.918 nan 8.360 nan 0.000 0.459 77 Q N -0.142 119.737 119.800 0.133 0.000 2.135 77 Q HA -0.125 4.215 4.340 -0.000 0.000 0.204 77 Q C 2.171 178.250 176.000 0.132 0.000 0.981 77 Q CA 1.663 57.547 55.803 0.136 0.000 0.856 77 Q CB -0.631 28.181 28.738 0.122 0.000 0.902 77 Q HN 0.272 nan 8.270 nan 0.000 0.425 78 G N 1.753 110.621 108.800 0.114 0.000 2.418 78 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.217 78 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.217 78 G C 1.495 176.495 174.900 0.166 0.000 1.158 78 G CA 0.956 46.124 45.100 0.113 0.000 0.771 78 G HN 0.323 nan 8.290 nan 0.000 0.545 79 I N 0.282 120.956 120.570 0.173 0.000 2.163 79 I HA -0.183 3.987 4.170 -0.000 0.000 0.243 79 I C 2.775 179.113 176.117 0.368 0.000 1.085 79 I CA 0.740 62.211 61.300 0.284 0.000 1.347 79 I CB -0.213 37.935 38.000 0.246 0.000 1.044 79 I HN 0.045 nan 8.210 nan 0.000 0.408 80 V N 0.715 120.777 119.914 0.246 0.000 2.379 80 V HA -0.149 3.971 4.120 -0.000 0.000 0.245 80 V C 2.563 178.764 176.094 0.179 0.000 1.044 80 V CA 2.007 64.426 62.300 0.199 0.000 1.036 80 V CB -1.330 30.577 31.823 0.140 0.000 0.664 80 V HN 0.561 nan 8.190 nan 0.000 0.453 81 G N -0.544 108.359 108.800 0.172 0.000 2.446 81 G HA2 -0.344 3.616 3.960 -0.000 0.000 0.217 81 G HA3 -0.344 3.616 3.960 -0.000 0.000 0.217 81 G C 1.584 176.566 174.900 0.136 0.000 1.168 81 G CA 1.148 46.332 45.100 0.139 0.000 0.771 81 G HN 0.465 nan 8.290 nan 0.000 0.551 82 F N 2.362 122.320 119.950 0.013 0.000 2.091 82 F HA -0.045 4.482 4.527 -0.000 0.000 0.299 82 F C 2.589 178.334 175.800 -0.091 0.000 1.103 82 F CA 1.945 59.906 58.000 -0.067 0.000 1.228 82 F CB -0.442 38.489 39.000 -0.115 0.000 0.984 82 F HN 0.121 nan 8.300 nan 0.000 0.477 83 G N 0.401 109.280 108.800 0.131 0.000 2.408 83 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.217 83 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.217 83 G C 1.811 176.696 174.900 -0.024 0.000 1.150 83 G CA 1.001 46.208 45.100 0.177 0.000 0.776 83 G HN 0.469 nan 8.290 nan 0.000 0.542 84 I N 1.336 121.881 120.570 -0.042 0.000 2.163 84 I HA -0.155 4.015 4.170 -0.000 0.000 0.243 84 I C 3.093 179.064 176.117 -0.243 0.000 1.085 84 I CA 1.178 62.377 61.300 -0.169 0.000 1.347 84 I CB -0.498 37.414 38.000 -0.146 0.000 1.044 84 I HN 0.255 nan 8.210 nan 0.000 0.408 85 G N 1.099 109.774 108.800 -0.207 0.000 2.440 85 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.218 85 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.218 85 G C 1.693 176.439 174.900 -0.258 0.000 1.154 85 G CA 0.713 45.680 45.100 -0.221 0.000 0.767 85 G HN 0.330 nan 8.290 nan 0.000 0.552 86 I N 1.414 121.769 120.570 -0.359 0.000 2.151 86 I HA -0.267 3.903 4.170 -0.000 0.000 0.243 86 I C 3.252 179.274 176.117 -0.160 0.000 1.080 86 I CA 1.242 62.371 61.300 -0.284 0.000 1.339 86 I CB -0.181 37.633 38.000 -0.310 0.000 1.039 86 I HN 0.263 nan 8.210 nan 0.000 0.409 87 A N 0.008 122.739 122.820 -0.150 0.000 1.968 87 A HA -0.091 4.229 4.320 -0.000 0.000 0.217 87 A C 2.378 179.889 177.584 -0.121 0.000 1.169 87 A CA 1.097 53.062 52.037 -0.120 0.000 0.638 87 A CB -0.761 18.162 19.000 -0.128 0.000 0.812 87 A HN 0.249 nan 8.150 nan 0.000 0.446 88 V N 0.786 120.602 119.914 -0.163 0.000 2.469 88 V HA -0.234 3.886 4.120 -0.000 0.000 0.251 88 V C 2.871 178.973 176.094 0.012 0.000 1.064 88 V CA 2.353 64.605 62.300 -0.082 0.000 1.066 88 V CB -1.192 30.572 31.823 -0.099 0.000 0.667 88 V HN 0.858 nan 8.190 nan 0.000 0.461 89 T N -2.937 111.599 114.554 -0.030 0.000 3.113 89 T HA 0.274 4.624 4.350 -0.000 0.000 0.256 89 T C 1.504 176.197 174.700 -0.013 0.000 1.131 89 T CA 1.067 63.162 62.100 -0.008 0.000 1.074 89 T CB 0.559 69.406 68.868 -0.035 0.000 0.944 89 T HN 0.951 nan 8.240 nan 0.000 0.516 90 G N 0.730 109.514 108.800 -0.027 0.000 2.176 90 G HA2 0.036 3.995 3.960 -0.000 0.000 0.232 90 G HA3 0.036 3.995 3.960 -0.000 0.000 0.232 90 G C 0.218 175.096 174.900 -0.035 0.000 0.986 90 G CA -0.174 44.909 45.100 -0.028 0.000 0.643 90 G HN 1.140 nan 8.290 nan 0.000 0.522 91 A N 0.300 123.095 122.820 -0.040 0.000 2.316 91 A HA 0.740 5.060 4.320 -0.000 0.000 0.284 91 A C 0.629 178.193 177.584 -0.033 0.000 1.115 91 A CA 0.688 52.705 52.037 -0.033 0.000 0.812 91 A CB 0.554 19.536 19.000 -0.030 0.000 1.064 91 A HN 0.679 nan 8.150 nan 0.000 0.489 92 T N 1.976 116.513 114.554 -0.029 0.000 2.814 92 T HA 0.475 4.825 4.350 -0.000 0.000 0.297 92 T C 0.222 174.926 174.700 0.007 0.000 0.956 92 T CA 0.686 62.764 62.100 -0.037 0.000 1.123 92 T CB 0.537 69.368 68.868 -0.062 0.000 0.902 92 T HN 0.984 nan 8.240 nan 0.000 0.528 93 A N 4.544 127.377 122.820 0.021 0.000 2.311 93 A HA 0.686 5.006 4.320 -0.000 0.000 0.306 93 A C -0.239 177.333 177.584 -0.020 0.000 1.189 93 A CA -0.731 51.397 52.037 0.151 0.000 0.791 93 A CB 0.347 19.479 19.000 0.220 0.000 1.172 93 A HN 0.876 nan 8.150 nan 0.000 0.481 94 I N 3.027 123.490 120.570 -0.179 0.000 2.388 94 I HA 0.428 4.598 4.170 -0.000 0.000 0.281 94 I C 0.666 176.328 176.117 -0.758 0.000 1.046 94 I CA -0.167 60.922 61.300 -0.352 0.000 1.187 94 I CB 1.376 39.212 38.000 -0.273 0.000 1.351 94 I HN 0.666 nan 8.210 nan 0.000 0.472 95 A N 5.452 127.843 122.820 -0.715 0.000 2.316 95 A HA 0.512 4.832 4.320 -0.000 0.000 0.284 95 A C -0.180 177.134 177.584 -0.450 0.000 1.115 95 A CA -0.323 51.186 52.037 -0.880 0.000 0.812 95 A CB 0.814 19.648 19.000 -0.277 0.000 1.064 95 A HN 0.733 nan 8.150 nan 0.000 0.489 96 E N 1.750 121.740 120.200 -0.351 0.000 2.199 96 E HA 0.521 4.871 4.350 -0.000 0.000 0.269 96 E C -1.353 175.231 176.600 -0.026 0.000 0.899 96 E CA -0.620 55.695 56.400 -0.143 0.000 0.772 96 E CB 0.926 30.559 29.700 -0.112 0.000 1.155 96 E HN 0.500 nan 8.360 nan 0.000 0.408 97 I N 4.398 124.990 120.570 0.037 0.000 2.378 97 I HA 0.066 4.236 4.170 -0.000 0.000 0.291 97 I C 1.156 177.379 176.117 0.176 0.000 0.992 97 I CA -0.086 61.289 61.300 0.124 0.000 1.154 97 I CB 1.577 39.656 38.000 0.131 0.000 1.315 97 I HN 0.849 nan 8.210 nan 0.000 0.448 98 Q N 4.278 124.233 119.800 0.257 0.000 2.124 98 Q HA -0.023 4.317 4.340 -0.000 0.000 0.202 98 Q C -0.658 175.419 176.000 0.129 0.000 0.977 98 Q CA 1.644 57.599 55.803 0.254 0.000 0.850 98 Q CB 0.368 29.338 28.738 0.387 0.000 0.901 98 Q HN 0.519 nan 8.270 nan 0.000 0.429 99 F N -3.016 117.137 119.950 0.339 0.000 2.601 99 F HA 0.430 4.957 4.527 -0.000 0.000 0.309 99 F C 0.425 176.245 175.800 0.033 0.000 1.089 99 F CA -0.479 57.626 58.000 0.175 0.000 0.940 99 F CB 1.300 40.312 39.000 0.021 0.000 1.273 99 F HN -0.166 nan 8.300 nan 0.000 0.450 100 A N 0.684 123.609 122.820 0.174 0.000 2.015 100 A HA -0.116 4.204 4.320 -0.000 0.000 0.219 100 A C 1.456 178.968 177.584 -0.121 0.000 1.163 100 A CA 1.965 54.065 52.037 0.105 0.000 0.646 100 A CB -0.754 18.266 19.000 0.032 0.000 0.806 100 A HN 0.860 nan 8.150 nan 0.000 0.448 101 D N -1.314 118.956 120.400 -0.218 0.000 2.265 101 D HA -0.151 4.488 4.640 -0.000 0.000 0.208 101 D C 0.478 176.595 176.300 -0.304 0.000 0.977 101 D CA 1.156 54.962 54.000 -0.324 0.000 0.871 101 D CB -0.281 40.179 40.800 -0.567 0.000 0.925 101 D HN 0.642 nan 8.370 nan 0.000 0.485 102 Y N -0.117 120.225 120.300 0.069 0.000 2.571 102 Y HA 0.354 4.904 4.550 -0.000 0.000 0.275 102 Y C 1.442 177.372 175.900 0.050 0.000 1.179 102 Y CA -0.974 57.177 58.100 0.086 0.000 1.242 102 Y CB -0.457 38.089 38.460 0.143 0.000 1.126 102 Y HN 0.002 nan 8.280 nan 0.000 0.524 103 I N -1.006 119.560 120.570 -0.007 0.000 2.928 103 I HA -0.201 3.969 4.170 -0.000 0.000 0.266 103 I C 1.327 177.521 176.117 0.129 0.000 1.234 103 I CA 0.766 62.101 61.300 0.058 0.000 1.483 103 I CB 0.018 38.075 38.000 0.096 0.000 1.097 103 I HN 0.039 nan 8.210 nan 0.000 0.455 104 F N 1.632 121.749 119.950 0.277 0.000 2.171 104 F HA -0.054 4.473 4.527 -0.000 0.000 0.300 104 F C -0.413 175.503 175.800 0.194 0.000 1.090 104 F CA 0.852 58.952 58.000 0.166 0.000 1.293 104 F CB -2.510 36.453 39.000 -0.062 0.000 1.013 104 F HN 0.153 nan 8.300 nan 0.000 0.486 105 P HA -0.142 nan 4.420 nan 0.000 0.219 105 P C 1.057 178.505 177.300 0.247 0.000 1.146 105 P CA 1.839 65.081 63.100 0.236 0.000 0.808 105 P CB -0.114 31.693 31.700 0.180 0.000 0.779 106 A N -2.702 120.288 122.820 0.283 0.000 2.379 106 A HA 0.126 4.446 4.320 -0.000 0.000 0.236 106 A C 1.479 179.262 177.584 0.332 0.000 1.272 106 A CA -0.315 51.877 52.037 0.259 0.000 0.886 106 A CB -1.446 17.682 19.000 0.214 0.000 0.962 106 A HN 0.049 nan 8.150 nan 0.000 0.504 107 F N 0.866 120.958 119.950 0.236 0.000 2.186 107 F HA -0.142 4.385 4.527 -0.000 0.000 0.299 107 F C 1.818 177.737 175.800 0.199 0.000 1.090 107 F CA 1.986 60.144 58.000 0.263 0.000 1.307 107 F CB -0.011 39.114 39.000 0.209 0.000 1.019 107 F HN 0.436 nan 8.300 nan 0.000 0.489 108 D N -0.847 119.713 120.400 0.266 0.000 2.117 108 D HA -0.184 4.455 4.640 -0.000 0.000 0.198 108 D C 2.078 178.436 176.300 0.096 0.000 0.982 108 D CA 1.212 55.302 54.000 0.149 0.000 0.828 108 D CB -0.098 40.795 40.800 0.155 0.000 0.967 108 D HN 0.182 nan 8.370 nan 0.000 0.464 109 Q N -0.160 119.714 119.800 0.123 0.000 2.170 109 Q HA -0.094 4.246 4.340 -0.000 0.000 0.203 109 Q C 2.507 178.557 176.000 0.084 0.000 0.976 109 Q CA 0.793 56.663 55.803 0.110 0.000 0.858 109 Q CB -0.068 28.745 28.738 0.124 0.000 0.907 109 Q HN 0.517 nan 8.270 nan 0.000 0.433 110 I N -0.571 120.039 120.570 0.066 0.000 2.193 110 I HA -0.205 3.965 4.170 -0.000 0.000 0.240 110 I C 2.280 178.384 176.117 -0.022 0.000 1.084 110 I CA 0.748 62.066 61.300 0.030 0.000 1.365 110 I CB -0.223 37.833 38.000 0.092 0.000 1.064 110 I HN -0.058 nan 8.210 nan 0.000 0.410 111 V N 0.718 120.549 119.914 -0.138 0.000 2.346 111 V HA -0.135 3.985 4.120 -0.000 0.000 0.244 111 V C 1.958 178.021 176.094 -0.051 0.000 1.037 111 V CA 1.649 63.846 62.300 -0.172 0.000 1.029 111 V CB -0.585 30.990 31.823 -0.413 0.000 0.663 111 V HN 0.386 nan 8.190 nan 0.000 0.454 112 N N -0.880 117.812 118.700 -0.013 0.000 2.415 112 N HA -0.019 4.721 4.740 -0.000 0.000 0.176 112 N C 1.692 177.231 175.510 0.048 0.000 1.042 112 N CA 0.675 53.739 53.050 0.022 0.000 0.902 112 N CB 0.267 38.777 38.487 0.038 0.000 0.986 112 N HN 0.479 nan 8.380 nan 0.000 0.447 113 E N 0.274 120.524 120.200 0.083 0.000 2.176 113 E HA 0.241 4.591 4.350 -0.000 0.000 0.194 113 E C 1.795 178.556 176.600 0.269 0.000 0.947 113 E CA 0.343 56.844 56.400 0.168 0.000 0.960 113 E CB -0.670 29.148 29.700 0.196 0.000 1.002 113 E HN 0.082 nan 8.360 nan 0.000 0.479 114 A N 2.021 124.950 122.820 0.182 0.000 1.892 114 A HA -0.164 4.156 4.320 -0.000 0.000 0.218 114 A C 2.358 180.021 177.584 0.130 0.000 1.188 114 A CA 2.695 54.812 52.037 0.134 0.000 0.631 114 A CB -0.794 18.225 19.000 0.031 0.000 0.822 114 A HN 0.265 nan 8.150 nan 0.000 0.447 115 A N -0.818 122.049 122.820 0.079 0.000 1.969 115 A HA -0.083 4.237 4.320 -0.000 0.000 0.218 115 A C 1.992 179.621 177.584 0.074 0.000 1.169 115 A CA 1.698 53.764 52.037 0.049 0.000 0.635 115 A CB -0.267 18.739 19.000 0.010 0.000 0.810 115 A HN 0.552 nan 8.150 nan 0.000 0.445 116 K N -2.395 118.066 120.400 0.102 0.000 2.358 116 K HA 0.173 4.493 4.320 -0.000 0.000 0.197 116 K C 1.187 177.878 176.600 0.152 0.000 1.025 116 K CA -0.108 56.245 56.287 0.109 0.000 1.104 116 K CB 0.014 32.553 32.500 0.065 0.000 0.855 116 K HN 0.502 nan 8.250 nan 0.000 0.531 117 Y N 1.917 122.264 120.300 0.079 0.000 2.097 117 Y HA -0.262 4.288 4.550 -0.000 0.000 0.282 117 Y C 2.593 178.562 175.900 0.114 0.000 1.152 117 Y CA 1.736 59.886 58.100 0.084 0.000 1.136 117 Y CB 0.125 38.623 38.460 0.063 0.000 0.975 117 Y HN -0.025 nan 8.280 nan 0.000 0.498 118 R N -1.382 119.294 120.500 0.293 0.000 2.062 118 R HA -0.216 4.124 4.340 -0.000 0.000 0.229 118 R C 2.231 178.634 176.300 0.171 0.000 1.128 118 R CA 1.605 57.832 56.100 0.212 0.000 0.960 118 R CB -0.813 29.585 30.300 0.163 0.000 0.855 118 R HN 0.415 nan 8.270 nan 0.000 0.432 119 Y N 2.136 122.468 120.300 0.052 0.000 2.097 119 Y HA -0.283 4.267 4.550 -0.000 0.000 0.282 119 Y C 2.387 178.296 175.900 0.014 0.000 1.152 119 Y CA 2.436 60.551 58.100 0.026 0.000 1.136 119 Y CB -0.213 38.257 38.460 0.018 0.000 0.975 119 Y HN 0.094 nan 8.280 nan 0.000 0.498 120 R N -0.174 120.395 120.500 0.115 0.000 2.280 120 R HA -0.032 4.308 4.340 -0.000 0.000 0.207 120 R C 1.638 177.903 176.300 -0.059 0.000 1.043 120 R CA 1.355 57.453 56.100 -0.004 0.000 1.006 120 R CB -0.783 29.530 30.300 0.023 0.000 0.885 120 R HN 0.419 nan 8.270 nan 0.000 0.467 121 S N -0.708 114.983 115.700 -0.015 0.000 2.556 121 S HA 0.215 4.685 4.470 -0.000 0.000 0.216 121 S C 1.257 175.854 174.600 -0.006 0.000 0.970 121 S CA 0.021 58.246 58.200 0.041 0.000 0.912 121 S CB 0.524 63.842 63.200 0.197 0.000 0.790 121 S HN 0.575 nan 8.310 nan 0.000 0.504 122 G N 1.746 110.498 108.800 -0.079 0.000 2.225 122 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.267 122 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.267 122 G C 0.227 175.093 174.900 -0.058 0.000 1.024 122 G CA 0.583 45.623 45.100 -0.101 0.000 0.784 122 G HN 0.846 nan 8.290 nan 0.000 0.507 123 D N -2.493 117.896 120.400 -0.018 0.000 3.090 123 D HA -0.199 4.441 4.640 -0.000 0.000 0.215 123 D C 1.666 177.919 176.300 -0.079 0.000 1.140 123 D CA 1.601 55.594 54.000 -0.013 0.000 0.937 123 D CB -1.301 39.487 40.800 -0.020 0.000 1.108 123 D HN 0.551 nan 8.370 nan 0.000 0.420 124 L N -1.166 119.986 121.223 -0.118 0.000 2.141 124 L HA 0.068 4.408 4.340 -0.000 0.000 0.209 124 L C 0.800 177.238 176.870 -0.721 0.000 1.094 124 L CA 0.931 55.541 54.840 -0.384 0.000 0.763 124 L CB -0.116 41.728 42.059 -0.358 0.000 0.908 124 L HN 0.025 nan 8.230 nan 0.000 0.437 125 F N -0.880 119.114 119.950 0.072 0.000 2.599 125 F HA 0.374 4.901 4.527 -0.000 0.000 0.311 125 F C -0.207 175.718 175.800 0.208 0.000 1.076 125 F CA -1.132 56.954 58.000 0.143 0.000 0.937 125 F CB 1.631 40.766 39.000 0.226 0.000 1.282 125 F HN -0.065 nan 8.300 nan 0.000 0.460 126 N N -1.519 117.392 118.700 0.351 0.000 2.927 126 N HA 0.539 5.279 4.740 -0.000 0.000 0.248 126 N C -1.195 174.303 175.510 -0.020 0.000 1.443 126 N CA -0.924 52.254 53.050 0.213 0.000 0.870 126 N CB 1.698 40.251 38.487 0.110 0.000 1.444 126 N HN 0.659 nan 8.380 nan 0.000 0.519 127 C N -1.142 118.092 119.300 -0.109 0.000 2.778 127 C HA 0.707 5.167 4.460 -0.000 0.000 0.252 127 C C 1.639 176.566 174.990 -0.104 0.000 1.693 127 C CA -0.109 58.783 59.018 -0.210 0.000 1.724 127 C CB -0.711 26.791 27.740 -0.395 0.000 3.153 127 C HN 0.905 nan 8.230 nan 0.000 0.493 128 G N 2.223 110.989 108.800 -0.056 0.000 2.450 128 G HA2 -0.152 3.808 3.960 -0.000 0.000 0.220 128 G HA3 -0.152 3.808 3.960 -0.000 0.000 0.220 128 G C 1.572 176.432 174.900 -0.065 0.000 1.130 128 G CA 1.499 46.571 45.100 -0.046 0.000 0.760 128 G HN 0.901 nan 8.290 nan 0.000 0.557 129 S N -0.621 115.037 115.700 -0.069 0.000 2.754 129 S HA 0.352 4.822 4.470 -0.000 0.000 0.223 129 S C 0.470 175.024 174.600 -0.076 0.000 0.951 129 S CA -0.465 57.692 58.200 -0.072 0.000 0.954 129 S CB -0.057 63.106 63.200 -0.062 0.000 0.780 129 S HN 0.186 nan 8.310 nan 0.000 0.509 130 L N 2.014 123.187 121.223 -0.083 0.000 2.292 130 L HA 0.616 4.956 4.340 -0.000 0.000 0.284 130 L C -0.610 176.195 176.870 -0.109 0.000 1.065 130 L CA 0.443 55.237 54.840 -0.078 0.000 0.806 130 L CB 1.558 43.573 42.059 -0.072 0.000 1.175 130 L HN 0.069 nan 8.230 nan 0.000 0.431 131 T N 6.255 120.731 114.554 -0.130 0.000 2.861 131 T HA 0.588 4.938 4.350 -0.000 0.000 0.287 131 T C -0.433 174.158 174.700 -0.182 0.000 1.003 131 T CA -0.181 61.818 62.100 -0.167 0.000 0.977 131 T CB 1.037 69.787 68.868 -0.198 0.000 0.996 131 T HN 0.438 nan 8.240 nan 0.000 0.448 132 I N 4.234 124.688 120.570 -0.194 0.000 2.355 132 I HA 0.445 4.615 4.170 -0.000 0.000 0.288 132 I C 0.335 176.337 176.117 -0.191 0.000 0.999 132 I CA -0.860 60.322 61.300 -0.198 0.000 1.163 132 I CB 1.089 38.963 38.000 -0.211 0.000 1.316 132 I HN 0.478 nan 8.210 nan 0.000 0.454 133 R N 4.090 124.513 120.500 -0.128 0.000 2.589 133 R HA 0.831 5.171 4.340 -0.000 0.000 0.293 133 R C -0.747 175.558 176.300 0.009 0.000 0.963 133 R CA -0.777 55.311 56.100 -0.021 0.000 0.905 133 R CB 2.068 32.416 30.300 0.079 0.000 1.144 133 R HN 0.471 nan 8.270 nan 0.000 0.459 134 S N 2.098 117.841 115.700 0.071 0.000 2.543 134 S HA 0.444 4.914 4.470 -0.000 0.000 0.271 134 S C -2.800 171.918 174.600 0.196 0.000 1.148 134 S CA -1.441 56.855 58.200 0.160 0.000 0.914 134 S CB 1.847 65.200 63.200 0.256 0.000 1.096 134 S HN 0.482 nan 8.310 nan 0.000 0.471 135 P HA 0.305 nan 4.420 nan 0.000 0.267 135 P C -1.399 175.948 177.300 0.080 0.000 1.200 135 P CA 0.161 63.230 63.100 -0.052 0.000 0.772 135 P CB 0.246 31.757 31.700 -0.314 0.000 0.855 136 W N 2.280 123.431 121.300 -0.249 0.000 3.167 136 W HA 0.552 5.212 4.660 -0.000 0.000 0.324 136 W C -0.386 175.981 176.519 -0.254 0.000 1.230 136 W CA 0.403 57.592 57.345 -0.260 0.000 1.184 136 W CB 1.699 30.973 29.460 -0.310 0.000 1.414 136 W HN 0.872 nan 8.180 nan 0.000 0.551 137 G N 1.079 109.382 108.800 -0.827 0.000 2.756 137 G HA2 -0.037 3.923 3.960 -0.000 0.000 0.678 137 G HA3 -0.037 3.923 3.960 -0.000 0.000 0.678 137 G C -0.124 174.441 174.900 -0.557 0.000 1.349 137 G CA -0.566 43.930 45.100 -1.007 0.000 0.847 137 G HN 1.817 nan 8.290 nan 0.000 0.548 138 C N -1.170 117.838 119.300 -0.485 0.000 2.656 138 C HA 0.743 5.203 4.460 -0.000 0.000 0.391 138 C C 1.596 176.443 174.990 -0.237 0.000 1.300 138 C CA 0.245 59.004 59.018 -0.431 0.000 2.302 138 C CB 1.082 28.728 27.740 -0.157 0.000 2.655 138 C HN 2.050 nan 8.230 nan 0.000 0.656 139 V N 2.903 122.686 119.914 -0.218 0.000 3.399 139 V HA 0.508 4.628 4.120 -0.000 0.000 0.357 139 V C 1.217 177.177 176.094 -0.223 0.000 1.480 139 V CA 1.412 63.612 62.300 -0.166 0.000 1.263 139 V CB -0.086 31.662 31.823 -0.125 0.000 1.103 139 V HN 1.953 nan 8.190 nan 0.000 0.533 140 G N 1.589 110.331 108.800 -0.097 0.000 2.527 140 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.218 140 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.218 140 G C 0.549 175.504 174.900 0.093 0.000 1.177 140 G CA 0.546 45.656 45.100 0.016 0.000 0.695 140 G HN 1.275 nan 8.290 nan 0.000 0.517 141 H N -0.440 118.717 119.070 0.145 0.000 3.234 141 H HA 0.411 4.967 4.556 -0.000 0.000 0.253 141 H C 1.658 177.100 175.328 0.191 0.000 1.171 141 H CA 0.779 56.960 56.048 0.223 0.000 0.990 141 H CB -0.352 29.542 29.762 0.220 0.000 2.344 141 H HN 0.699 nan 8.280 nan 0.000 0.713 142 G N 1.147 109.901 108.800 -0.076 0.000 2.509 142 G HA2 0.215 4.175 3.960 -0.000 0.000 0.218 142 G HA3 0.215 4.175 3.960 -0.000 0.000 0.218 142 G C 0.927 175.861 174.900 0.057 0.000 1.124 142 G CA 0.965 46.061 45.100 -0.006 0.000 0.776 142 G HN 0.867 nan 8.290 nan 0.000 0.547 143 A N -0.968 121.923 122.820 0.118 0.000 5.823 143 A HA -0.218 4.102 4.320 -0.000 0.000 0.273 143 A C 1.331 178.900 177.584 -0.026 0.000 2.094 143 A CA 1.263 53.395 52.037 0.158 0.000 0.713 143 A CB -1.352 17.718 19.000 0.117 0.000 1.132 143 A HN 0.651 nan 8.150 nan 0.000 0.363 144 L N -2.236 118.883 121.223 -0.174 0.000 2.217 144 L HA 0.068 4.408 4.340 -0.000 0.000 0.211 144 L C 1.798 178.213 176.870 -0.758 0.000 1.107 144 L CA 2.367 56.890 54.840 -0.528 0.000 0.783 144 L CB -0.333 41.159 42.059 -0.945 0.000 0.919 144 L HN 0.666 nan 8.230 nan 0.000 0.442 145 Y N -3.557 116.613 120.300 -0.216 0.000 2.588 145 Y HA 0.210 4.760 4.550 -0.000 0.000 0.247 145 Y C 0.865 176.138 175.900 -1.045 0.000 1.157 145 Y CA -0.444 57.350 58.100 -0.509 0.000 1.215 145 Y CB -0.123 38.107 38.460 -0.383 0.000 1.245 145 Y HN 0.175 nan 8.280 nan 0.000 0.534 146 H N -2.405 116.513 119.070 -0.253 0.000 2.567 146 H HA 0.376 4.932 4.556 -0.000 0.000 0.267 146 H C 0.889 176.076 175.328 -0.235 0.000 1.148 146 H CA 0.099 55.968 56.048 -0.298 0.000 1.031 146 H CB 0.726 30.286 29.762 -0.338 0.000 1.691 146 H HN -0.005 nan 8.280 nan 0.000 0.588 147 S N -0.512 114.956 115.700 -0.385 0.000 2.728 147 S HA 0.075 4.545 4.470 -0.000 0.000 0.257 147 S C 0.579 174.761 174.600 -0.698 0.000 1.060 147 S CA -0.403 57.372 58.200 -0.708 0.000 1.126 147 S CB 0.862 63.155 63.200 -1.512 0.000 1.099 147 S HN 0.321 nan 8.310 nan 0.000 0.617 148 Q N 1.522 121.055 119.800 -0.445 0.000 2.454 148 Q HA 0.347 4.687 4.340 -0.000 0.000 0.247 148 Q C -0.596 175.087 176.000 -0.528 0.000 1.028 148 Q CA 0.297 55.905 55.803 -0.326 0.000 0.910 148 Q CB 0.505 29.197 28.738 -0.075 0.000 1.276 148 Q HN 0.060 nan 8.270 nan 0.000 0.489 149 S N 2.269 117.701 115.700 -0.446 0.000 2.269 149 S HA 0.237 4.707 4.470 -0.000 0.000 0.194 149 S C -2.170 172.410 174.600 -0.033 0.000 1.547 149 S CA -1.040 56.778 58.200 -0.637 0.000 1.186 149 S CB 0.854 63.732 63.200 -0.537 0.000 1.069 149 S HN 0.425 nan 8.310 nan 0.000 0.473 150 P HA 0.011 nan 4.420 nan 0.000 0.253 150 P C 1.491 179.150 177.300 0.599 0.000 1.260 150 P CA 0.016 63.419 63.100 0.505 0.000 0.800 150 P CB 0.169 32.236 31.700 0.613 0.000 1.162 151 E N 0.855 121.320 120.200 0.442 0.000 2.130 151 E HA -0.238 4.112 4.350 -0.000 0.000 0.196 151 E C 1.637 178.412 176.600 0.293 0.000 0.998 151 E CA 1.912 58.596 56.400 0.473 0.000 0.806 151 E CB -1.233 28.600 29.700 0.222 0.000 0.738 151 E HN 0.221 nan 8.360 nan 0.000 0.459 152 A N 0.527 123.425 122.820 0.130 0.000 2.019 152 A HA -0.056 4.264 4.320 -0.000 0.000 0.219 152 A C 1.947 179.586 177.584 0.091 0.000 1.164 152 A CA 1.096 53.170 52.037 0.062 0.000 0.644 152 A CB -0.800 18.161 19.000 -0.064 0.000 0.805 152 A HN 0.224 nan 8.150 nan 0.000 0.449 153 F N -1.268 118.787 119.950 0.174 0.000 2.186 153 F HA -0.058 4.469 4.527 -0.000 0.000 0.299 153 F C 1.800 177.651 175.800 0.086 0.000 1.090 153 F CA 1.165 59.215 58.000 0.084 0.000 1.307 153 F CB -0.665 38.301 39.000 -0.058 0.000 1.019 153 F HN 0.239 nan 8.300 nan 0.000 0.489 154 F N -0.484 119.803 119.950 0.562 0.000 2.512 154 F HA 0.143 4.670 4.527 -0.000 0.000 0.296 154 F C 2.315 178.230 175.800 0.191 0.000 1.110 154 F CA 0.539 58.742 58.000 0.338 0.000 1.446 154 F CB -1.154 38.004 39.000 0.263 0.000 1.092 154 F HN -0.085 nan 8.300 nan 0.000 0.554 155 A N -0.858 122.136 122.820 0.291 0.000 2.070 155 A HA -0.256 4.064 4.320 -0.000 0.000 0.220 155 A C 1.589 179.344 177.584 0.286 0.000 1.159 155 A CA 1.637 53.784 52.037 0.183 0.000 0.656 155 A CB -1.068 18.017 19.000 0.141 0.000 0.800 155 A HN 0.460 nan 8.150 nan 0.000 0.453 156 H N -1.744 117.441 119.070 0.193 0.000 2.555 156 H HA 0.233 4.789 4.556 -0.000 0.000 0.283 156 H C -0.198 175.207 175.328 0.130 0.000 1.037 156 H CA -0.357 55.790 56.048 0.164 0.000 1.169 156 H CB -0.484 29.377 29.762 0.165 0.000 1.375 156 H HN 0.310 nan 8.280 nan 0.000 0.582 157 C N 2.899 122.245 119.300 0.076 0.000 2.492 157 C HA 0.409 4.869 4.460 -0.000 0.000 0.284 157 C C -2.507 172.476 174.990 -0.011 0.000 1.082 157 C CA -2.244 56.768 59.018 -0.010 0.000 1.555 157 C CB -1.066 26.700 27.740 0.044 0.000 1.798 157 C HN 0.344 nan 8.230 nan 0.000 0.413 158 P HA 0.269 nan 4.420 nan 0.000 0.261 158 P C 0.890 178.159 177.300 -0.052 0.000 1.173 158 P CA 1.928 64.994 63.100 -0.057 0.000 0.760 158 P CB 0.382 32.011 31.700 -0.117 0.000 0.783 159 G N 2.023 110.807 108.800 -0.026 0.000 2.211 159 G HA2 -0.147 3.813 3.960 -0.000 0.000 0.201 159 G HA3 -0.147 3.813 3.960 -0.000 0.000 0.201 159 G C 0.070 174.969 174.900 -0.002 0.000 0.997 159 G CA 0.077 45.170 45.100 -0.010 0.000 0.652 159 G HN 0.624 nan 8.290 nan 0.000 0.500 160 I N -1.803 118.764 120.570 -0.006 0.000 2.797 160 I HA 0.860 5.030 4.170 -0.000 0.000 0.307 160 I C -0.343 175.750 176.117 -0.040 0.000 1.033 160 I CA -1.422 59.862 61.300 -0.028 0.000 1.071 160 I CB 1.858 39.840 38.000 -0.030 0.000 1.255 160 I HN -0.111 nan 8.210 nan 0.000 0.445 161 K N 3.057 123.409 120.400 -0.079 0.000 2.203 161 K HA 0.762 5.082 4.320 -0.000 0.000 0.251 161 K C -1.406 175.100 176.600 -0.155 0.000 0.944 161 K CA -0.968 55.264 56.287 -0.092 0.000 0.829 161 K CB 2.938 35.388 32.500 -0.083 0.000 1.125 161 K HN 0.443 nan 8.250 nan 0.000 0.430 162 V N 2.313 122.126 119.914 -0.169 0.000 2.525 162 V HA 0.344 4.464 4.120 -0.000 0.000 0.299 162 V C -0.863 175.084 176.094 -0.246 0.000 1.034 162 V CA -0.865 61.287 62.300 -0.246 0.000 0.863 162 V CB 1.821 33.534 31.823 -0.184 0.000 0.999 162 V HN 0.484 nan 8.190 nan 0.000 0.423 163 V N 6.266 126.024 119.914 -0.261 0.000 2.709 163 V HA 0.614 4.734 4.120 -0.000 0.000 0.308 163 V C -0.624 175.258 176.094 -0.353 0.000 1.062 163 V CA -0.452 61.730 62.300 -0.196 0.000 0.901 163 V CB 2.283 34.105 31.823 -0.002 0.000 1.003 163 V HN 0.732 nan 8.190 nan 0.000 0.425 164 I N 6.436 126.792 120.570 -0.357 0.000 2.500 164 I HA 0.425 4.594 4.170 -0.000 0.000 0.286 164 I C -2.665 173.264 176.117 -0.314 0.000 1.063 164 I CA -1.572 59.418 61.300 -0.517 0.000 1.062 164 I CB 2.951 40.593 38.000 -0.597 0.000 1.223 164 I HN 0.442 nan 8.210 nan 0.000 0.435 165 P HA 0.351 nan 4.420 nan 0.000 0.281 165 P C -0.442 176.829 177.300 -0.047 0.000 1.264 165 P CA -0.659 62.389 63.100 -0.087 0.000 0.824 165 P CB 1.519 33.225 31.700 0.009 0.000 1.092 166 R N -0.208 120.324 120.500 0.053 0.000 2.365 166 R HA 0.325 4.665 4.340 -0.000 0.000 0.223 166 R C 0.209 176.670 176.300 0.269 0.000 0.899 166 R CA -0.106 56.065 56.100 0.119 0.000 1.059 166 R CB 0.043 30.345 30.300 0.004 0.000 1.086 166 R HN 0.543 nan 8.270 nan 0.000 0.522 167 S N -1.596 114.220 115.700 0.193 0.000 2.615 167 S HA 0.347 4.817 4.470 -0.000 0.000 0.268 167 S C -2.665 172.040 174.600 0.176 0.000 1.146 167 S CA -1.252 57.067 58.200 0.198 0.000 0.818 167 S CB 2.177 65.517 63.200 0.234 0.000 1.111 167 S HN -0.220 nan 8.310 nan 0.000 0.465 168 P HA -0.014 nan 4.420 nan 0.000 0.215 168 P C 1.266 178.675 177.300 0.181 0.000 1.157 168 P CA 1.036 64.224 63.100 0.147 0.000 0.868 168 P CB -0.122 31.649 31.700 0.118 0.000 0.788 169 F N 0.401 120.416 119.950 0.108 0.000 2.134 169 F HA -0.207 4.320 4.527 -0.000 0.000 0.299 169 F C 2.208 178.125 175.800 0.194 0.000 1.097 169 F CA 1.561 59.652 58.000 0.152 0.000 1.264 169 F CB -0.575 38.479 39.000 0.090 0.000 1.001 169 F HN -0.164 nan 8.300 nan 0.000 0.479 170 Q N 0.449 120.439 119.800 0.317 0.000 2.079 170 Q HA -0.137 4.203 4.340 -0.000 0.000 0.200 170 Q C 2.539 178.590 176.000 0.085 0.000 0.974 170 Q CA 1.442 57.368 55.803 0.204 0.000 0.840 170 Q CB -0.982 27.889 28.738 0.222 0.000 0.898 170 Q HN 0.549 nan 8.270 nan 0.000 0.430 171 A N 1.506 124.400 122.820 0.124 0.000 1.902 171 A HA -0.221 4.099 4.320 -0.000 0.000 0.217 171 A C 2.142 179.730 177.584 0.007 0.000 1.181 171 A CA 1.910 54.076 52.037 0.215 0.000 0.623 171 A CB -0.416 18.724 19.000 0.234 0.000 0.818 171 A HN 0.321 nan 8.150 nan 0.000 0.443 172 K N -0.653 119.662 120.400 -0.141 0.000 2.062 172 K HA -0.036 4.284 4.320 -0.000 0.000 0.205 172 K C 2.024 178.235 176.600 -0.649 0.000 1.051 172 K CA 1.370 57.444 56.287 -0.355 0.000 0.941 172 K CB -0.593 31.730 32.500 -0.296 0.000 0.719 172 K HN 0.316 nan 8.250 nan 0.000 0.440 173 G N 1.306 109.646 108.800 -0.767 0.000 2.418 173 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.217 173 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.217 173 G C 1.462 176.105 174.900 -0.429 0.000 1.158 173 G CA 0.792 45.406 45.100 -0.810 0.000 0.771 173 G HN 0.238 nan 8.290 nan 0.000 0.545 174 L N -0.447 120.626 121.223 -0.250 0.000 2.179 174 L HA 0.110 4.450 4.340 -0.000 0.000 0.208 174 L C 2.572 179.224 176.870 -0.364 0.000 1.096 174 L CA 0.161 54.916 54.840 -0.142 0.000 0.779 174 L CB -0.202 41.932 42.059 0.126 0.000 0.922 174 L HN 0.233 nan 8.230 nan 0.000 0.443 175 L N -0.346 120.468 121.223 -0.682 0.000 2.109 175 L HA -0.122 4.218 4.340 -0.000 0.000 0.207 175 L C 2.180 178.673 176.870 -0.629 0.000 1.086 175 L CA 1.640 55.811 54.840 -1.116 0.000 0.760 175 L CB -0.369 40.897 42.059 -1.322 0.000 0.910 175 L HN 0.092 nan 8.230 nan 0.000 0.437 176 L N -1.107 119.808 121.223 -0.513 0.000 2.093 176 L HA -0.166 4.174 4.340 -0.000 0.000 0.208 176 L C 2.483 179.164 176.870 -0.315 0.000 1.085 176 L CA 1.255 55.855 54.840 -0.401 0.000 0.755 176 L CB -0.550 41.250 42.059 -0.431 0.000 0.904 176 L HN 0.232 nan 8.230 nan 0.000 0.435 177 S N -1.023 114.500 115.700 -0.296 0.000 2.370 177 S HA -0.213 4.256 4.470 -0.000 0.000 0.226 177 S C 2.122 176.606 174.600 -0.194 0.000 1.033 177 S CA 1.447 59.525 58.200 -0.204 0.000 1.011 177 S CB -0.426 62.681 63.200 -0.156 0.000 0.852 177 S HN 0.474 nan 8.310 nan 0.000 0.457 178 C N 1.190 120.344 119.300 -0.242 0.000 2.432 178 C HA -0.000 4.459 4.460 -0.000 0.000 0.277 178 C C 2.425 177.289 174.990 -0.210 0.000 1.249 178 C CA 0.340 59.228 59.018 -0.215 0.000 1.725 178 C CB -1.315 26.266 27.740 -0.264 0.000 2.028 178 C HN 0.560 nan 8.230 nan 0.000 0.477 179 I N 0.637 121.055 120.570 -0.254 0.000 2.286 179 I HA -0.215 3.955 4.170 -0.000 0.000 0.248 179 I C 2.356 178.375 176.117 -0.164 0.000 1.115 179 I CA 1.697 62.868 61.300 -0.215 0.000 1.392 179 I CB -0.420 37.435 38.000 -0.241 0.000 1.065 179 I HN 0.463 nan 8.210 nan 0.000 0.418 180 E N -0.072 120.032 120.200 -0.159 0.000 2.318 180 E HA -0.075 4.275 4.350 -0.000 0.000 0.193 180 E C 0.510 177.051 176.600 -0.099 0.000 0.998 180 E CA -0.023 56.304 56.400 -0.122 0.000 0.859 180 E CB 0.038 29.666 29.700 -0.120 0.000 0.812 180 E HN 0.390 nan 8.360 nan 0.000 0.492 181 D N 0.786 121.123 120.400 -0.104 0.000 2.443 181 D HA -0.043 4.597 4.640 -0.000 0.000 0.239 181 D C 0.225 176.482 176.300 -0.072 0.000 1.136 181 D CA 0.082 54.033 54.000 -0.082 0.000 0.879 181 D CB 0.665 41.413 40.800 -0.088 0.000 1.195 181 D HN -0.297 nan 8.370 nan 0.000 0.443 182 K N 2.956 123.324 120.400 -0.053 0.000 2.911 182 K HA 0.225 4.545 4.320 -0.000 0.000 0.239 182 K C -0.651 175.929 176.600 -0.034 0.000 1.090 182 K CA -0.150 56.112 56.287 -0.042 0.000 1.225 182 K CB -0.717 31.765 32.500 -0.030 0.000 1.087 182 K HN 0.381 nan 8.250 nan 0.000 0.464 183 N N 0.923 119.596 118.700 -0.045 0.000 2.277 183 N HA 0.288 5.028 4.740 -0.000 0.000 0.286 183 N C -2.978 172.497 175.510 -0.059 0.000 1.140 183 N CA -1.500 51.528 53.050 -0.037 0.000 0.799 183 N CB 2.756 41.224 38.487 -0.032 0.000 1.596 183 N HN -0.111 nan 8.380 nan 0.000 0.473 184 P HA 0.159 nan 4.420 nan 0.000 0.267 184 P C -0.510 176.726 177.300 -0.107 0.000 1.205 184 P CA -0.005 63.046 63.100 -0.081 0.000 0.765 184 P CB 0.390 32.052 31.700 -0.064 0.000 0.828 185 C N 4.613 123.828 119.300 -0.140 0.000 2.507 185 C HA 0.560 5.020 4.460 -0.000 0.000 0.319 185 C C 0.472 175.315 174.990 -0.245 0.000 1.208 185 C CA -0.499 58.416 59.018 -0.172 0.000 1.619 185 C CB 0.903 28.552 27.740 -0.150 0.000 2.230 185 C HN 0.485 nan 8.230 nan 0.000 0.492 186 I N 2.667 123.029 120.570 -0.347 0.000 2.362 186 I HA 0.340 4.510 4.170 -0.000 0.000 0.289 186 I C -0.782 175.020 176.117 -0.526 0.000 0.994 186 I CA -0.189 60.772 61.300 -0.565 0.000 1.158 186 I CB 1.028 38.477 38.000 -0.917 0.000 1.315 186 I HN 0.526 nan 8.210 nan 0.000 0.451 187 F N 7.726 127.317 119.950 -0.599 0.000 2.347 187 F HA 0.515 5.042 4.527 -0.000 0.000 0.366 187 F C -1.126 174.426 175.800 -0.413 0.000 1.107 187 F CA -0.691 57.040 58.000 -0.447 0.000 1.058 187 F CB 0.571 39.397 39.000 -0.290 0.000 1.236 187 F HN 0.142 nan 8.300 nan 0.000 0.456 188 F N 4.064 123.577 119.950 -0.727 0.000 2.405 188 F HA 0.347 4.874 4.527 -0.000 0.000 0.355 188 F C 0.149 175.436 175.800 -0.855 0.000 1.121 188 F CA -0.876 56.719 58.000 -0.673 0.000 1.112 188 F CB 1.048 39.538 39.000 -0.850 0.000 1.126 188 F HN 0.402 nan 8.300 nan 0.000 0.481 189 E N 5.297 125.314 120.200 -0.305 0.000 2.115 189 E HA 0.270 4.620 4.350 -0.000 0.000 0.282 189 E C -2.473 173.931 176.600 -0.327 0.000 0.987 189 E CA -2.077 54.106 56.400 -0.362 0.000 0.797 189 E CB 0.917 30.527 29.700 -0.151 0.000 1.086 189 E HN 0.235 nan 8.360 nan 0.000 0.397 190 P HA -0.055 nan 4.420 nan 0.000 0.269 190 P C 0.182 177.231 177.300 -0.418 0.000 1.263 190 P CA 0.074 63.150 63.100 -0.039 0.000 0.813 190 P CB 0.366 32.122 31.700 0.094 0.000 0.868 191 K N 3.351 123.455 120.400 -0.494 0.000 2.211 191 K HA -0.121 4.199 4.320 -0.000 0.000 0.203 191 K C 1.521 177.907 176.600 -0.357 0.000 1.050 191 K CA 0.959 56.758 56.287 -0.813 0.000 0.945 191 K CB -0.655 31.434 32.500 -0.685 0.000 0.732 191 K HN 0.197 nan 8.250 nan 0.000 0.451 192 I N 2.014 122.478 120.570 -0.177 0.000 2.423 192 I HA -0.164 4.006 4.170 -0.000 0.000 0.254 192 I C 1.709 177.818 176.117 -0.014 0.000 1.151 192 I CA 1.168 62.438 61.300 -0.050 0.000 1.421 192 I CB -0.008 37.976 38.000 -0.027 0.000 1.079 192 I HN 0.188 nan 8.210 nan 0.000 0.431 193 L N -1.388 119.795 121.223 -0.068 0.000 2.554 193 L HA -0.088 4.251 4.340 -0.000 0.000 0.226 193 L C 1.998 178.925 176.870 0.096 0.000 1.137 193 L CA 0.053 54.890 54.840 -0.005 0.000 0.863 193 L CB -0.665 41.386 42.059 -0.014 0.000 0.985 193 L HN 0.185 nan 8.230 nan 0.000 0.451 194 Y N 0.980 121.322 120.300 0.070 0.000 2.151 194 Y HA -0.206 4.344 4.550 -0.000 0.000 0.284 194 Y C 1.864 177.931 175.900 0.278 0.000 1.166 194 Y CA 1.214 59.411 58.100 0.161 0.000 1.163 194 Y CB -0.179 38.351 38.460 0.116 0.000 0.974 194 Y HN 0.077 nan 8.280 nan 0.000 0.511 195 R N -0.454 120.277 120.500 0.385 0.000 2.865 195 R HA 0.505 4.845 4.340 -0.000 0.000 0.370 195 R C 0.059 176.465 176.300 0.176 0.000 1.168 195 R CA -0.036 56.246 56.100 0.303 0.000 1.058 195 R CB 0.336 30.805 30.300 0.280 0.000 1.419 195 R HN 0.067 nan 8.270 nan 0.000 0.580 196 A N 0.665 123.565 122.820 0.132 0.000 2.378 196 A HA 0.769 5.089 4.320 -0.000 0.000 0.293 196 A C 0.081 177.693 177.584 0.047 0.000 1.250 196 A CA -0.505 51.571 52.037 0.065 0.000 0.915 196 A CB 0.218 19.229 19.000 0.018 0.000 1.402 196 A HN 0.364 nan 8.150 nan 0.000 0.502 197 A N -0.803 122.024 122.820 0.012 0.000 2.565 197 A HA 0.482 4.802 4.320 -0.000 0.000 0.237 197 A C 0.750 178.344 177.584 0.016 0.000 1.053 197 A CA 0.405 52.448 52.037 0.010 0.000 0.755 197 A CB -0.788 18.205 19.000 -0.011 0.000 0.980 197 A HN 2.040 nan 8.150 nan 0.000 0.506 198 A N 2.188 125.018 122.820 0.017 0.000 2.332 198 A HA 0.591 4.911 4.320 -0.000 0.000 0.258 198 A C 0.327 177.925 177.584 0.023 0.000 1.087 198 A CA 0.209 52.255 52.037 0.015 0.000 0.802 198 A CB 0.116 19.118 19.000 0.002 0.000 1.042 198 A HN 1.039 nan 8.150 nan 0.000 0.489 199 E N 0.337 120.560 120.200 0.040 0.000 2.456 199 E HA 0.477 4.827 4.350 -0.000 0.000 0.276 199 E C -1.247 175.391 176.600 0.064 0.000 0.981 199 E CA -1.044 55.384 56.400 0.047 0.000 0.814 199 E CB 0.681 30.418 29.700 0.060 0.000 1.382 199 E HN 0.407 nan 8.360 nan 0.000 0.459 200 E N 0.669 120.901 120.200 0.054 0.000 2.366 200 E HA 0.207 4.557 4.350 -0.000 0.000 0.266 200 E C -0.766 175.923 176.600 0.149 0.000 1.015 200 E CA -0.006 56.433 56.400 0.066 0.000 0.906 200 E CB 1.389 31.108 29.700 0.030 0.000 0.979 200 E HN 0.304 nan 8.360 nan 0.000 0.443 201 V N 6.174 126.173 119.914 0.142 0.000 2.577 201 V HA 0.224 4.344 4.120 -0.000 0.000 0.303 201 V C -2.302 173.861 176.094 0.114 0.000 1.042 201 V CA -2.239 60.174 62.300 0.189 0.000 0.872 201 V CB 2.075 33.986 31.823 0.147 0.000 0.998 201 V HN 0.479 nan 8.190 nan 0.000 0.423 202 P HA 0.066 nan 4.420 nan 0.000 0.261 202 P C 0.871 178.235 177.300 0.106 0.000 1.173 202 P CA 0.197 63.327 63.100 0.050 0.000 0.760 202 P CB 0.480 32.105 31.700 -0.124 0.000 0.783 203 I N 1.148 121.766 120.570 0.079 0.000 2.315 203 I HA -0.071 4.099 4.170 -0.000 0.000 0.248 203 I C 1.294 177.451 176.117 0.066 0.000 1.117 203 I CA 1.520 62.857 61.300 0.062 0.000 1.404 203 I CB -0.843 37.184 38.000 0.045 0.000 1.071 203 I HN 0.392 nan 8.210 nan 0.000 0.419 204 E N 1.768 122.020 120.200 0.086 0.000 2.314 204 E HA 0.277 4.627 4.350 -0.000 0.000 0.262 204 E C -2.110 174.554 176.600 0.106 0.000 1.093 204 E CA -2.123 54.326 56.400 0.081 0.000 0.908 204 E CB 0.222 29.974 29.700 0.086 0.000 1.091 204 E HN 0.043 nan 8.360 nan 0.000 0.425 205 P HA 0.089 nan 4.420 nan 0.000 0.271 205 P C -0.935 176.395 177.300 0.049 0.000 1.218 205 P CA 0.268 63.347 63.100 -0.035 0.000 0.780 205 P CB 0.175 31.825 31.700 -0.083 0.000 0.901 206 Y N -1.026 119.141 120.300 -0.221 0.000 2.689 206 Y HA 0.640 5.190 4.550 -0.000 0.000 0.333 206 Y C -1.432 174.298 175.900 -0.283 0.000 1.208 206 Y CA -1.372 56.558 58.100 -0.284 0.000 1.055 206 Y CB 0.732 38.794 38.460 -0.664 0.000 1.304 206 Y HN 0.195 nan 8.280 nan 0.000 0.455 207 N N 0.571 119.188 118.700 -0.138 0.000 2.238 207 N HA 0.693 5.433 4.740 -0.000 0.000 0.302 207 N C -1.746 173.726 175.510 -0.062 0.000 1.072 207 N CA -0.605 52.334 53.050 -0.186 0.000 0.792 207 N CB 2.520 40.947 38.487 -0.101 0.000 1.425 207 N HN 0.656 nan 8.380 nan 0.000 0.478 208 I N 2.083 122.593 120.570 -0.100 0.000 2.441 208 I HA 0.447 4.617 4.170 -0.000 0.000 0.295 208 I C -2.130 173.983 176.117 -0.006 0.000 0.994 208 I CA -2.283 59.023 61.300 0.009 0.000 1.144 208 I CB 2.110 40.126 38.000 0.027 0.000 1.314 208 I HN 0.282 nan 8.210 nan 0.000 0.445 209 P HA 0.175 nan 4.420 nan 0.000 0.271 209 P C -0.718 176.585 177.300 0.005 0.000 1.218 209 P CA -0.103 63.004 63.100 0.011 0.000 0.780 209 P CB 0.649 32.367 31.700 0.029 0.000 0.901 210 L N 1.364 122.580 121.223 -0.012 0.000 2.439 210 L HA 0.155 4.495 4.340 -0.000 0.000 0.261 210 L C 1.035 177.906 176.870 0.001 0.000 1.153 210 L CA -0.368 54.465 54.840 -0.013 0.000 0.808 210 L CB -0.013 42.026 42.059 -0.033 0.000 1.126 210 L HN 0.499 nan 8.230 nan 0.000 0.460 211 S N 0.622 116.328 115.700 0.009 0.000 3.587 211 S HA -0.155 4.315 4.470 -0.000 0.000 0.337 211 S C -0.252 174.369 174.600 0.035 0.000 1.119 211 S CA 0.580 58.796 58.200 0.027 0.000 0.976 211 S CB -1.136 62.068 63.200 0.006 0.000 0.922 211 S HN 0.625 nan 8.310 nan 0.000 0.503 212 Q N -0.264 119.564 119.800 0.047 0.000 2.290 212 Q HA 0.696 5.036 4.340 -0.000 0.000 0.269 212 Q C -0.039 176.009 176.000 0.080 0.000 1.016 212 Q CA -0.012 55.826 55.803 0.058 0.000 0.754 212 Q CB 2.026 30.794 28.738 0.049 0.000 1.247 212 Q HN 0.454 nan 8.270 nan 0.000 0.451 213 A N 2.285 125.166 122.820 0.102 0.000 2.313 213 A HA 0.409 4.729 4.320 -0.000 0.000 0.261 213 A C -0.167 177.476 177.584 0.099 0.000 1.090 213 A CA -0.137 51.972 52.037 0.120 0.000 0.807 213 A CB 0.597 19.691 19.000 0.157 0.000 1.055 213 A HN 0.688 nan 8.150 nan 0.000 0.492 214 E N 0.826 121.085 120.200 0.098 0.000 2.218 214 E HA 0.463 4.813 4.350 -0.000 0.000 0.263 214 E C -1.616 175.028 176.600 0.073 0.000 0.879 214 E CA -0.597 55.853 56.400 0.083 0.000 0.762 214 E CB 1.551 31.303 29.700 0.087 0.000 1.166 214 E HN 0.371 nan 8.360 nan 0.000 0.415 215 V N 7.407 127.358 119.914 0.063 0.000 2.397 215 V HA 0.040 4.160 4.120 -0.000 0.000 0.262 215 V C 1.275 177.393 176.094 0.040 0.000 1.047 215 V CA 0.319 62.649 62.300 0.051 0.000 1.003 215 V CB 0.086 31.935 31.823 0.045 0.000 1.037 215 V HN 0.688 nan 8.190 nan 0.000 0.480 216 I N 1.575 122.165 120.570 0.033 0.000 3.427 216 I HA 0.320 4.490 4.170 -0.000 0.000 0.288 216 I C 0.744 176.872 176.117 0.017 0.000 1.249 216 I CA 0.596 61.911 61.300 0.025 0.000 1.421 216 I CB 0.288 38.300 38.000 0.020 0.000 1.086 216 I HN 0.591 nan 8.210 nan 0.000 0.448 217 Q N 2.226 122.037 119.800 0.017 0.000 2.268 217 Q HA 0.331 4.671 4.340 -0.000 0.000 0.266 217 Q C -1.208 174.801 176.000 0.015 0.000 1.006 217 Q CA -0.542 55.269 55.803 0.013 0.000 0.824 217 Q CB 2.134 30.877 28.738 0.009 0.000 1.306 217 Q HN 0.347 nan 8.270 nan 0.000 0.424 218 E N 1.233 121.441 120.200 0.014 0.000 2.366 218 E HA 0.573 4.923 4.350 -0.000 0.000 0.266 218 E C -0.170 176.437 176.600 0.012 0.000 1.051 218 E CA -0.166 56.242 56.400 0.014 0.000 0.884 218 E CB 1.349 31.056 29.700 0.013 0.000 1.006 218 E HN 0.702 nan 8.360 nan 0.000 0.417 219 G N -0.286 108.522 108.800 0.013 0.000 2.649 219 G HA2 0.303 4.263 3.960 -0.000 0.000 0.290 219 G HA3 0.303 4.263 3.960 -0.000 0.000 0.290 219 G C -0.115 174.791 174.900 0.010 0.000 1.426 219 G CA -0.314 44.792 45.100 0.010 0.000 0.794 219 G HN 0.438 nan 8.290 nan 0.000 0.483 220 S N -1.786 113.919 115.700 0.008 0.000 2.604 220 S HA 0.215 4.685 4.470 -0.000 0.000 0.235 220 S C 0.330 174.932 174.600 0.004 0.000 1.043 220 S CA 0.408 58.612 58.200 0.007 0.000 0.997 220 S CB 0.691 63.895 63.200 0.006 0.000 0.956 220 S HN 0.337 nan 8.310 nan 0.000 0.535 221 D N 1.104 121.505 120.400 0.003 0.000 2.379 221 D HA 0.335 4.975 4.640 -0.000 0.000 0.218 221 D C 0.211 176.507 176.300 -0.006 0.000 1.006 221 D CA 0.557 54.557 54.000 -0.001 0.000 0.893 221 D CB 1.356 42.156 40.800 -0.000 0.000 1.019 221 D HN 0.328 nan 8.370 nan 0.000 0.503 222 V N 0.273 120.184 119.914 -0.005 0.000 2.969 222 V HA 0.366 4.486 4.120 -0.000 0.000 0.304 222 V C -1.448 174.644 176.094 -0.003 0.000 1.192 222 V CA -0.413 61.881 62.300 -0.011 0.000 0.962 222 V CB 2.332 34.143 31.823 -0.021 0.000 1.045 222 V HN -0.080 nan 8.190 nan 0.000 0.428 223 T N 7.380 121.934 114.554 -0.001 0.000 2.795 223 T HA 0.671 5.021 4.350 -0.000 0.000 0.282 223 T C -0.576 174.127 174.700 0.005 0.000 0.980 223 T CA -0.220 61.887 62.100 0.012 0.000 1.012 223 T CB 0.886 69.770 68.868 0.027 0.000 0.936 223 T HN 0.557 nan 8.240 nan 0.000 0.457 224 L N 3.248 124.475 121.223 0.007 0.000 2.341 224 L HA 0.762 5.102 4.340 -0.000 0.000 0.278 224 L C -0.702 176.177 176.870 0.015 0.000 1.005 224 L CA -1.114 53.722 54.840 -0.007 0.000 0.818 224 L CB 1.788 43.833 42.059 -0.023 0.000 1.259 224 L HN 0.301 nan 8.230 nan 0.000 0.418 225 V N 2.013 121.937 119.914 0.017 0.000 2.656 225 V HA 0.939 5.059 4.120 -0.000 0.000 0.307 225 V C -0.085 176.017 176.094 0.013 0.000 1.051 225 V CA -0.279 62.067 62.300 0.077 0.000 0.893 225 V CB 1.666 33.583 31.823 0.156 0.000 0.999 225 V HN 0.980 nan 8.190 nan 0.000 0.426 226 A N 3.721 126.565 122.820 0.040 0.000 2.515 226 A HA 1.041 5.361 4.320 -0.000 0.000 0.299 226 A C -2.142 175.529 177.584 0.145 0.000 1.179 226 A CA -0.557 51.374 52.037 -0.176 0.000 0.656 226 A CB 1.624 20.474 19.000 -0.250 0.000 1.306 226 A HN 1.322 nan 8.150 nan 0.000 0.459 227 W N -2.645 118.690 121.300 0.058 0.000 3.025 227 W HA 0.662 5.322 4.660 -0.000 0.000 0.343 227 W C 0.470 177.001 176.519 0.020 0.000 1.246 227 W CA -0.447 56.898 57.345 0.000 0.000 1.178 227 W CB 0.136 29.576 29.460 -0.034 0.000 1.463 227 W HN 2.292 nan 8.180 nan 0.000 0.578 228 G N 0.682 109.566 108.800 0.140 0.000 2.582 228 G HA2 -0.337 3.623 3.960 -0.000 0.000 0.288 228 G HA3 -0.337 3.623 3.960 -0.000 0.000 0.288 228 G C 0.694 175.678 174.900 0.140 0.000 1.247 228 G CA 1.268 46.415 45.100 0.079 0.000 0.972 228 G HN 1.080 nan 8.290 nan 0.000 0.557 229 T N 0.352 115.061 114.554 0.259 0.000 2.803 229 T HA -0.146 4.204 4.350 -0.000 0.000 0.269 229 T C 2.269 177.050 174.700 0.135 0.000 1.052 229 T CA 2.277 64.525 62.100 0.247 0.000 1.136 229 T CB -0.211 68.770 68.868 0.189 0.000 0.864 229 T HN 0.643 nan 8.240 nan 0.000 0.467 230 Q N 0.866 120.697 119.800 0.051 0.000 2.364 230 Q HA -0.043 4.297 4.340 -0.000 0.000 0.209 230 Q C 2.031 177.965 176.000 -0.110 0.000 0.977 230 Q CA 0.722 56.490 55.803 -0.058 0.000 0.885 230 Q CB -0.621 28.024 28.738 -0.156 0.000 0.941 230 Q HN 0.395 nan 8.270 nan 0.000 0.464 231 V N 0.436 120.258 119.914 -0.152 0.000 2.332 231 V HA -0.299 3.821 4.120 -0.000 0.000 0.248 231 V C 2.000 177.926 176.094 -0.280 0.000 1.055 231 V CA 2.145 64.302 62.300 -0.239 0.000 1.038 231 V CB -0.780 30.854 31.823 -0.316 0.000 0.651 231 V HN 0.547 nan 8.190 nan 0.000 0.450 232 H N -0.678 118.389 119.070 -0.004 0.000 2.423 232 H HA -0.025 4.531 4.556 -0.000 0.000 0.297 232 H C 2.394 177.699 175.328 -0.040 0.000 1.075 232 H CA 1.605 57.645 56.048 -0.013 0.000 1.342 232 H CB -0.277 29.484 29.762 -0.003 0.000 1.395 232 H HN 0.346 nan 8.280 nan 0.000 0.530 233 V N 2.302 122.231 119.914 0.025 0.000 2.295 233 V HA -0.227 3.893 4.120 -0.000 0.000 0.246 233 V C 2.725 178.778 176.094 -0.069 0.000 1.049 233 V CA 1.857 64.134 62.300 -0.038 0.000 1.024 233 V CB -0.611 31.176 31.823 -0.060 0.000 0.648 233 V HN 0.424 nan 8.190 nan 0.000 0.447 234 I N -1.059 119.465 120.570 -0.075 0.000 2.546 234 I HA -0.123 4.047 4.170 -0.000 0.000 0.255 234 I C 2.547 178.633 176.117 -0.051 0.000 1.163 234 I CA 1.526 62.783 61.300 -0.071 0.000 1.457 234 I CB -0.535 37.419 38.000 -0.077 0.000 1.092 234 I HN 0.120 nan 8.210 nan 0.000 0.434 235 R N 1.569 122.043 120.500 -0.043 0.000 2.073 235 R HA -0.233 4.107 4.340 -0.000 0.000 0.234 235 R C 2.325 178.608 176.300 -0.028 0.000 1.134 235 R CA 2.086 58.172 56.100 -0.022 0.000 0.952 235 R CB -0.275 30.026 30.300 0.002 0.000 0.850 235 R HN 0.547 nan 8.270 nan 0.000 0.433 236 E N -0.273 119.902 120.200 -0.041 0.000 2.049 236 E HA -0.197 4.153 4.350 -0.000 0.000 0.198 236 E C 1.870 178.405 176.600 -0.108 0.000 1.007 236 E CA 2.030 58.381 56.400 -0.082 0.000 0.809 236 E CB -0.039 29.593 29.700 -0.114 0.000 0.749 236 E HN 0.203 nan 8.360 nan 0.000 0.450 237 V N 1.145 120.997 119.914 -0.104 0.000 2.380 237 V HA -0.342 3.778 4.120 -0.000 0.000 0.251 237 V C 2.381 178.473 176.094 -0.003 0.000 1.063 237 V CA 1.904 64.168 62.300 -0.060 0.000 1.055 237 V CB -0.933 30.869 31.823 -0.035 0.000 0.657 237 V HN 0.498 nan 8.190 nan 0.000 0.455 238 A N -0.725 122.086 122.820 -0.015 0.000 1.908 238 A HA -0.231 4.089 4.320 -0.000 0.000 0.218 238 A C 2.499 180.084 177.584 0.001 0.000 1.181 238 A CA 2.300 54.337 52.037 0.000 0.000 0.627 238 A CB -0.730 18.267 19.000 -0.006 0.000 0.818 238 A HN 0.503 nan 8.150 nan 0.000 0.445 239 S N -0.487 115.200 115.700 -0.021 0.000 2.353 239 S HA -0.205 4.265 4.470 -0.000 0.000 0.222 239 S C 2.056 176.637 174.600 -0.031 0.000 1.035 239 S CA 1.990 60.174 58.200 -0.027 0.000 1.025 239 S CB -0.427 62.746 63.200 -0.046 0.000 0.902 239 S HN 0.587 nan 8.310 nan 0.000 0.440 240 M N 1.114 120.673 119.600 -0.069 0.000 2.080 240 M HA -0.140 4.340 4.480 -0.000 0.000 0.260 240 M C 2.431 178.763 176.300 0.052 0.000 1.068 240 M CA 1.612 56.844 55.300 -0.114 0.000 1.109 240 M CB -0.566 31.837 32.600 -0.329 0.000 1.342 240 M HN 0.384 nan 8.290 nan 0.000 0.405 241 A N 0.227 123.143 122.820 0.160 0.000 1.902 241 A HA -0.213 4.107 4.320 -0.000 0.000 0.217 241 A C 2.186 179.833 177.584 0.106 0.000 1.181 241 A CA 1.997 54.153 52.037 0.199 0.000 0.623 241 A CB -0.706 18.365 19.000 0.118 0.000 0.818 241 A HN 0.466 nan 8.150 nan 0.000 0.443 242 K N -0.696 119.739 120.400 0.058 0.000 2.026 242 K HA -0.181 4.139 4.320 -0.000 0.000 0.208 242 K C 1.859 178.481 176.600 0.037 0.000 1.048 242 K CA 1.593 57.902 56.287 0.037 0.000 0.929 242 K CB -0.104 32.408 32.500 0.020 0.000 0.713 242 K HN 0.394 nan 8.250 nan 0.000 0.439 243 E N 0.701 120.919 120.200 0.030 0.000 2.072 243 E HA -0.116 4.234 4.350 -0.000 0.000 0.190 243 E C 1.890 178.515 176.600 0.041 0.000 0.982 243 E CA 1.272 57.686 56.400 0.023 0.000 0.803 243 E CB 0.076 29.776 29.700 0.000 0.000 0.755 243 E HN 0.357 nan 8.360 nan 0.000 0.453 244 K N -0.040 120.401 120.400 0.068 0.000 2.211 244 K HA 0.169 4.489 4.320 -0.000 0.000 0.201 244 K C 1.954 178.629 176.600 0.125 0.000 1.052 244 K CA 0.443 56.792 56.287 0.104 0.000 0.973 244 K CB 0.411 32.996 32.500 0.142 0.000 0.766 244 K HN 0.026 nan 8.250 nan 0.000 0.466 245 L N -0.902 120.397 121.223 0.126 0.000 2.817 245 L HA 0.295 4.635 4.340 -0.000 0.000 0.248 245 L C 0.777 177.681 176.870 0.055 0.000 1.133 245 L CA 0.005 54.900 54.840 0.092 0.000 0.935 245 L CB 0.742 42.854 42.059 0.088 0.000 1.266 245 L HN 0.299 nan 8.230 nan 0.000 0.535 246 G N 1.578 110.408 108.800 0.050 0.000 2.221 246 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.265 246 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.265 246 G C -0.057 174.859 174.900 0.027 0.000 1.041 246 G CA 0.196 45.316 45.100 0.033 0.000 0.807 246 G HN 0.121 nan 8.290 nan 0.000 0.502 247 V N 0.394 120.327 119.914 0.032 0.000 2.435 247 V HA 0.678 4.798 4.120 -0.000 0.000 0.290 247 V C 0.719 176.824 176.094 0.019 0.000 1.030 247 V CA 0.081 62.394 62.300 0.022 0.000 0.881 247 V CB 1.863 33.697 31.823 0.018 0.000 0.983 247 V HN 0.570 nan 8.190 nan 0.000 0.445 248 S N 4.795 120.502 115.700 0.013 0.000 2.411 248 S HA 0.331 4.801 4.470 -0.000 0.000 0.294 248 S C -0.355 174.250 174.600 0.008 0.000 1.115 248 S CA -0.499 57.707 58.200 0.011 0.000 1.071 248 S CB -0.127 63.078 63.200 0.009 0.000 0.967 248 S HN 0.802 nan 8.310 nan 0.000 0.488 249 C N 4.618 123.923 119.300 0.008 0.000 2.329 249 C HA 0.509 4.969 4.460 -0.000 0.000 0.329 249 C C 0.373 175.367 174.990 0.007 0.000 1.275 249 C CA -0.845 58.176 59.018 0.005 0.000 1.726 249 C CB 0.317 28.059 27.740 0.003 0.000 2.291 249 C HN 0.926 nan 8.230 nan 0.000 0.514 250 E N 1.750 121.955 120.200 0.009 0.000 2.200 250 E HA 0.494 4.844 4.350 -0.000 0.000 0.283 250 E C -1.153 175.457 176.600 0.016 0.000 1.015 250 E CA -0.178 56.231 56.400 0.015 0.000 0.819 250 E CB 0.751 30.463 29.700 0.020 0.000 1.081 250 E HN 0.544 nan 8.360 nan 0.000 0.397 251 V N 6.820 126.744 119.914 0.016 0.000 2.384 251 V HA 0.392 4.512 4.120 -0.000 0.000 0.287 251 V C -0.136 175.974 176.094 0.028 0.000 1.020 251 V CA -0.582 61.726 62.300 0.013 0.000 0.850 251 V CB 1.179 33.002 31.823 -0.000 0.000 0.987 251 V HN 0.654 nan 8.190 nan 0.000 0.436 252 I N 3.597 124.193 120.570 0.044 0.000 2.436 252 I HA 0.395 4.565 4.170 -0.000 0.000 0.289 252 I C -0.787 175.385 176.117 0.091 0.000 1.010 252 I CA -0.549 60.795 61.300 0.074 0.000 1.098 252 I CB 2.143 40.204 38.000 0.103 0.000 1.266 252 I HN 0.507 nan 8.210 nan 0.000 0.434 253 D N 5.484 125.938 120.400 0.090 0.000 2.313 253 D HA 0.132 4.772 4.640 -0.000 0.000 0.239 253 D C 0.512 176.911 176.300 0.166 0.000 1.142 253 D CA -0.319 53.749 54.000 0.114 0.000 0.847 253 D CB 1.601 42.443 40.800 0.070 0.000 1.082 253 D HN 0.402 nan 8.370 nan 0.000 0.480 254 L N 5.478 126.853 121.223 0.255 0.000 2.093 254 L HA -0.056 4.284 4.340 -0.000 0.000 0.208 254 L C 1.824 178.768 176.870 0.123 0.000 1.085 254 L CA 1.511 56.489 54.840 0.230 0.000 0.755 254 L CB -0.155 42.083 42.059 0.297 0.000 0.904 254 L HN 0.648 nan 8.230 nan 0.000 0.435 255 R N -2.668 117.887 120.500 0.091 0.000 1.242 255 R HA -0.208 4.132 4.340 -0.000 0.000 0.031 255 R C 0.360 176.614 176.300 -0.076 0.000 0.958 255 R CA 1.896 58.007 56.100 0.018 0.000 1.982 255 R CB -2.468 27.862 30.300 0.050 0.000 0.179 255 R HN 0.397 nan 8.270 nan 0.000 0.729 256 T N 1.881 116.402 114.554 -0.055 0.000 2.749 256 T HA 0.392 4.742 4.350 -0.000 0.000 0.287 256 T C 1.290 175.878 174.700 -0.186 0.000 0.970 256 T CA -0.525 61.512 62.100 -0.105 0.000 0.980 256 T CB 1.439 70.292 68.868 -0.025 0.000 0.924 256 T HN 0.137 nan 8.240 nan 0.000 0.456 257 I N 3.153 123.490 120.570 -0.388 0.000 2.277 257 I HA 0.149 4.319 4.170 -0.000 0.000 0.243 257 I C 1.011 176.824 176.117 -0.506 0.000 1.094 257 I CA 1.289 62.144 61.300 -0.742 0.000 1.393 257 I CB -0.401 37.047 38.000 -0.921 0.000 1.078 257 I HN 0.616 nan 8.210 nan 0.000 0.417 258 I N -2.306 118.118 120.570 -0.244 0.000 2.722 258 I HA 0.473 4.643 4.170 -0.000 0.000 0.295 258 I C -3.032 173.083 176.117 -0.004 0.000 1.161 258 I CA -2.225 59.069 61.300 -0.010 0.000 1.032 258 I CB 2.227 40.241 38.000 0.024 0.000 1.244 258 I HN -0.266 nan 8.210 nan 0.000 0.421 259 P HA 0.107 nan 4.420 nan 0.000 0.271 259 P C -0.955 176.441 177.300 0.160 0.000 1.216 259 P CA 0.050 63.213 63.100 0.104 0.000 0.771 259 P CB 0.209 31.927 31.700 0.029 0.000 0.864 260 W N 2.036 123.358 121.300 0.036 0.000 2.415 260 W HA 0.400 5.060 4.660 -0.000 0.000 0.355 260 W C -0.339 176.213 176.519 0.055 0.000 1.161 260 W CA -0.898 56.475 57.345 0.048 0.000 1.315 260 W CB -0.118 29.434 29.460 0.153 0.000 1.261 260 W HN 0.236 nan 8.180 nan 0.000 0.636 261 D N 1.478 122.009 120.400 0.219 0.000 2.558 261 D HA 0.153 4.793 4.640 -0.000 0.000 0.221 261 D C 1.275 177.521 176.300 -0.090 0.000 1.143 261 D CA -0.138 53.880 54.000 0.030 0.000 1.010 261 D CB 0.401 41.267 40.800 0.110 0.000 1.068 261 D HN 0.141 nan 8.370 nan 0.000 0.511 262 V N 2.546 122.115 119.914 -0.575 0.000 2.282 262 V HA -0.272 3.848 4.120 -0.000 0.000 0.249 262 V C 1.779 177.733 176.094 -0.233 0.000 1.057 262 V CA 1.764 63.607 62.300 -0.763 0.000 1.032 262 V CB -0.256 31.044 31.823 -0.872 0.000 0.645 262 V HN 0.424 nan 8.190 nan 0.000 0.447 263 D N -0.215 120.089 120.400 -0.161 0.000 2.097 263 D HA -0.137 4.503 4.640 -0.000 0.000 0.195 263 D C 2.300 178.597 176.300 -0.006 0.000 0.989 263 D CA 1.894 55.854 54.000 -0.067 0.000 0.827 263 D CB -0.555 40.212 40.800 -0.055 0.000 0.966 263 D HN 0.399 nan 8.370 nan 0.000 0.456 264 T N 1.305 115.871 114.554 0.020 0.000 2.746 264 T HA -0.091 4.259 4.350 -0.000 0.000 0.267 264 T C 1.920 176.672 174.700 0.088 0.000 1.039 264 T CA 0.517 62.651 62.100 0.057 0.000 1.142 264 T CB 0.001 68.914 68.868 0.075 0.000 0.866 264 T HN 0.069 nan 8.240 nan 0.000 0.444 265 I N 1.072 121.723 120.570 0.136 0.000 2.202 265 I HA -0.105 4.065 4.170 -0.000 0.000 0.242 265 I C 2.758 178.951 176.117 0.126 0.000 1.091 265 I CA 0.634 62.042 61.300 0.180 0.000 1.368 265 I CB -1.738 36.466 38.000 0.340 0.000 1.058 265 I HN 0.324 nan 8.210 nan 0.000 0.410 266 C N 0.950 120.308 119.300 0.098 0.000 2.429 266 C HA -0.181 4.279 4.460 -0.000 0.000 0.277 266 C C 2.930 177.949 174.990 0.048 0.000 1.262 266 C CA 0.965 60.023 59.018 0.067 0.000 1.733 266 C CB -0.924 26.837 27.740 0.035 0.000 2.010 266 C HN 0.506 nan 8.230 nan 0.000 0.483 267 K N 0.826 121.249 120.400 0.038 0.000 2.063 267 K HA -0.196 4.124 4.320 -0.000 0.000 0.208 267 K C 2.282 178.902 176.600 0.034 0.000 1.048 267 K CA 1.892 58.198 56.287 0.031 0.000 0.928 267 K CB -0.366 32.150 32.500 0.026 0.000 0.713 267 K HN 0.427 nan 8.250 nan 0.000 0.442 268 S N -0.093 115.634 115.700 0.045 0.000 2.368 268 S HA -0.098 4.372 4.470 -0.000 0.000 0.225 268 S C 1.876 176.497 174.600 0.035 0.000 1.030 268 S CA 1.394 59.619 58.200 0.042 0.000 0.999 268 S CB -0.150 63.082 63.200 0.053 0.000 0.844 268 S HN 0.243 nan 8.310 nan 0.000 0.459 269 V N 1.754 121.694 119.914 0.042 0.000 2.548 269 V HA -0.056 4.064 4.120 -0.000 0.000 0.249 269 V C 2.199 178.306 176.094 0.021 0.000 1.055 269 V CA 1.472 63.791 62.300 0.031 0.000 1.065 269 V CB -0.635 31.214 31.823 0.043 0.000 0.681 269 V HN 0.484 nan 8.190 nan 0.000 0.462 270 I N 0.228 120.813 120.570 0.025 0.000 2.264 270 I HA -0.295 3.875 4.170 -0.000 0.000 0.248 270 I C 2.547 178.671 176.117 0.012 0.000 1.111 270 I CA 1.919 63.230 61.300 0.018 0.000 1.382 270 I CB -0.345 37.667 38.000 0.021 0.000 1.060 270 I HN 0.282 nan 8.210 nan 0.000 0.418 271 K N 0.557 120.966 120.400 0.015 0.000 2.031 271 K HA -0.173 4.147 4.320 -0.000 0.000 0.205 271 K C 2.131 178.735 176.600 0.006 0.000 1.049 271 K CA 2.059 58.353 56.287 0.011 0.000 0.939 271 K CB -0.081 32.428 32.500 0.014 0.000 0.717 271 K HN 0.427 nan 8.250 nan 0.000 0.438 272 T N -3.684 110.874 114.554 0.006 0.000 3.009 272 T HA 0.173 4.523 4.350 -0.000 0.000 0.258 272 T C 1.532 176.228 174.700 -0.008 0.000 1.063 272 T CA 0.740 62.841 62.100 0.001 0.000 1.139 272 T CB 0.023 68.892 68.868 0.003 0.000 0.890 272 T HN 0.428 nan 8.240 nan 0.000 0.471 273 G N 1.699 110.493 108.800 -0.011 0.000 2.179 273 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.260 273 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.260 273 G C 0.112 174.988 174.900 -0.040 0.000 0.977 273 G CA 0.110 45.195 45.100 -0.026 0.000 0.641 273 G HN 0.778 nan 8.290 nan 0.000 0.533 274 R N -1.190 119.291 120.500 -0.032 0.000 2.626 274 R HA 0.702 5.042 4.340 -0.000 0.000 0.274 274 R C -1.618 174.662 176.300 -0.033 0.000 1.031 274 R CA -0.909 55.163 56.100 -0.047 0.000 0.898 274 R CB 2.080 32.352 30.300 -0.047 0.000 1.222 274 R HN 0.357 nan 8.270 nan 0.000 0.455 275 L N 3.038 124.235 121.223 -0.043 0.000 2.438 275 L HA 0.561 4.901 4.340 -0.000 0.000 0.270 275 L C -1.878 174.963 176.870 -0.048 0.000 0.972 275 L CA -0.574 54.250 54.840 -0.027 0.000 0.831 275 L CB 2.047 44.102 42.059 -0.005 0.000 1.273 275 L HN 0.689 nan 8.230 nan 0.000 0.405 276 L N 5.839 127.035 121.223 -0.045 0.000 2.333 276 L HA 0.720 5.060 4.340 -0.000 0.000 0.280 276 L C -1.350 175.481 176.870 -0.065 0.000 1.004 276 L CA -0.349 54.451 54.840 -0.067 0.000 0.820 276 L CB 1.399 43.414 42.059 -0.074 0.000 1.247 276 L HN 0.697 nan 8.230 nan 0.000 0.416 277 I N 3.748 124.266 120.570 -0.087 0.000 2.530 277 I HA 0.522 4.692 4.170 -0.000 0.000 0.297 277 I C -0.289 175.707 176.117 -0.202 0.000 1.011 277 I CA -0.312 60.932 61.300 -0.093 0.000 1.107 277 I CB 2.103 40.081 38.000 -0.036 0.000 1.285 277 I HN 0.509 nan 8.210 nan 0.000 0.436 278 S N 3.556 119.090 115.700 -0.277 0.000 2.541 278 S HA 0.780 5.250 4.470 -0.000 0.000 0.280 278 S C -1.439 172.876 174.600 -0.476 0.000 1.112 278 S CA -0.509 57.473 58.200 -0.364 0.000 0.925 278 S CB 0.824 63.867 63.200 -0.260 0.000 1.067 278 S HN 0.795 nan 8.310 nan 0.000 0.479 279 H N 0.441 119.281 119.070 -0.383 0.000 3.079 279 H HA 0.481 5.037 4.556 -0.000 0.000 0.356 279 H C 0.063 175.265 175.328 -0.210 0.000 1.221 279 H CA -0.740 55.054 56.048 -0.423 0.000 1.185 279 H CB 0.211 29.710 29.762 -0.438 0.000 1.882 279 H HN 0.469 nan 8.280 nan 0.000 0.543 280 E N 1.403 121.625 120.200 0.035 0.000 2.204 280 E HA 0.026 4.375 4.350 -0.000 0.000 0.195 280 E C 0.723 177.435 176.600 0.187 0.000 0.990 280 E CA 0.986 57.417 56.400 0.053 0.000 0.821 280 E CB 0.132 29.816 29.700 -0.026 0.000 0.750 280 E HN 0.661 nan 8.360 nan 0.000 0.477 281 A N 2.324 125.299 122.820 0.259 0.000 2.406 281 A HA 0.173 4.493 4.320 -0.000 0.000 0.243 281 A C -2.277 175.483 177.584 0.293 0.000 1.082 281 A CA -1.169 50.988 52.037 0.200 0.000 0.786 281 A CB -0.125 18.874 19.000 -0.002 0.000 1.029 281 A HN -0.133 nan 8.150 nan 0.000 0.495 282 P HA -0.008 nan 4.420 nan 0.000 0.266 282 P C 1.022 178.426 177.300 0.173 0.000 1.193 282 P CA -0.210 62.989 63.100 0.164 0.000 0.770 282 P CB 0.394 32.175 31.700 0.135 0.000 0.836 283 L N 3.342 124.606 121.223 0.068 0.000 1.971 283 L HA -0.109 4.231 4.340 -0.000 0.000 0.215 283 L C 0.672 177.579 176.870 0.062 0.000 1.072 283 L CA 2.179 57.038 54.840 0.033 0.000 0.758 283 L CB -1.305 40.738 42.059 -0.027 0.000 0.889 283 L HN 0.272 nan 8.230 nan 0.000 0.433 284 T N 0.531 115.108 114.554 0.038 0.000 2.799 284 T HA 0.420 4.769 4.350 -0.000 0.000 0.296 284 T C 0.913 175.611 174.700 -0.003 0.000 0.947 284 T CA 0.485 62.594 62.100 0.015 0.000 1.141 284 T CB 0.350 69.225 68.868 0.011 0.000 0.891 284 T HN 0.724 nan 8.240 nan 0.000 0.533 285 G N 3.155 111.947 108.800 -0.012 0.000 2.189 285 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.267 285 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.267 285 G C 0.591 175.473 174.900 -0.031 0.000 0.975 285 G CA -0.056 45.018 45.100 -0.043 0.000 0.644 285 G HN 1.122 nan 8.290 nan 0.000 0.537 286 G N -1.130 107.701 108.800 0.051 0.000 2.667 286 G HA2 0.418 4.378 3.960 -0.000 0.000 0.250 286 G HA3 0.418 4.378 3.960 -0.000 0.000 0.250 286 G C 0.644 175.652 174.900 0.180 0.000 1.212 286 G CA 0.226 45.396 45.100 0.116 0.000 0.874 286 G HN 0.462 nan 8.290 nan 0.000 0.561 287 F N 1.659 121.594 119.950 -0.025 0.000 2.407 287 F HA 0.065 4.592 4.527 -0.000 0.000 0.299 287 F C 2.604 178.484 175.800 0.132 0.000 1.097 287 F CA 1.070 59.068 58.000 -0.004 0.000 1.422 287 F CB -0.093 38.816 39.000 -0.152 0.000 1.067 287 F HN 0.412 nan 8.300 nan 0.000 0.539 288 A N -0.747 122.320 122.820 0.413 0.000 1.986 288 A HA -0.215 4.105 4.320 -0.000 0.000 0.220 288 A C 2.422 179.947 177.584 -0.098 0.000 1.171 288 A CA 2.076 54.209 52.037 0.159 0.000 0.640 288 A CB -1.146 17.901 19.000 0.079 0.000 0.811 288 A HN 0.376 nan 8.150 nan 0.000 0.451 289 S N -0.792 114.862 115.700 -0.076 0.000 2.382 289 S HA -0.134 4.336 4.470 -0.000 0.000 0.228 289 S C 1.968 176.450 174.600 -0.197 0.000 1.027 289 S CA 1.516 59.651 58.200 -0.108 0.000 0.991 289 S CB -0.194 62.973 63.200 -0.055 0.000 0.823 289 S HN 0.722 nan 8.310 nan 0.000 0.469 290 E N 1.599 121.562 120.200 -0.395 0.000 2.046 290 E HA 0.001 4.351 4.350 -0.000 0.000 0.190 290 E C 1.778 178.080 176.600 -0.496 0.000 0.982 290 E CA 0.985 57.108 56.400 -0.462 0.000 0.800 290 E CB -0.384 28.848 29.700 -0.780 0.000 0.756 290 E HN 0.519 nan 8.360 nan 0.000 0.449 291 I N 0.046 120.120 120.570 -0.828 0.000 2.179 291 I HA -0.275 3.895 4.170 -0.000 0.000 0.242 291 I C 2.555 178.590 176.117 -0.137 0.000 1.088 291 I CA 1.326 62.247 61.300 -0.631 0.000 1.357 291 I CB -0.561 37.076 38.000 -0.604 0.000 1.051 291 I HN 0.127 nan 8.210 nan 0.000 0.409 292 S N 0.377 115.999 115.700 -0.130 0.000 2.351 292 S HA -0.228 4.242 4.470 -0.000 0.000 0.220 292 S C 2.289 176.893 174.600 0.007 0.000 1.035 292 S CA 2.259 60.434 58.200 -0.041 0.000 1.031 292 S CB -0.311 62.855 63.200 -0.056 0.000 0.928 292 S HN 0.423 nan 8.310 nan 0.000 0.433 293 S N 0.661 116.356 115.700 -0.009 0.000 2.359 293 S HA -0.128 4.342 4.470 -0.000 0.000 0.223 293 S C 2.063 176.708 174.600 0.074 0.000 1.039 293 S CA 1.948 60.164 58.200 0.027 0.000 1.042 293 S CB -1.150 62.056 63.200 0.011 0.000 0.915 293 S HN 0.715 nan 8.310 nan 0.000 0.439 294 T N 2.115 116.744 114.554 0.125 0.000 2.674 294 T HA -0.074 4.276 4.350 -0.000 0.000 0.265 294 T C 1.967 176.769 174.700 0.169 0.000 1.039 294 T CA 1.412 63.628 62.100 0.194 0.000 1.150 294 T CB -0.542 68.575 68.868 0.416 0.000 0.864 294 T HN 0.182 nan 8.240 nan 0.000 0.427 295 V N 1.935 121.965 119.914 0.194 0.000 2.332 295 V HA -0.205 3.915 4.120 -0.000 0.000 0.248 295 V C 2.743 178.910 176.094 0.121 0.000 1.055 295 V CA 1.735 64.125 62.300 0.151 0.000 1.038 295 V CB -0.690 31.217 31.823 0.139 0.000 0.651 295 V HN 0.492 nan 8.190 nan 0.000 0.450 296 Q N 0.109 119.979 119.800 0.117 0.000 2.135 296 Q HA -0.264 4.076 4.340 -0.000 0.000 0.204 296 Q C 2.163 178.278 176.000 0.192 0.000 0.981 296 Q CA 2.160 58.060 55.803 0.161 0.000 0.856 296 Q CB -0.049 28.772 28.738 0.138 0.000 0.902 296 Q HN 0.764 nan 8.270 nan 0.000 0.425 297 E N -0.243 120.021 120.200 0.107 0.000 2.072 297 E HA -0.143 4.207 4.350 -0.000 0.000 0.190 297 E C 1.960 178.602 176.600 0.070 0.000 0.982 297 E CA 0.928 57.359 56.400 0.051 0.000 0.803 297 E CB 0.156 29.873 29.700 0.029 0.000 0.755 297 E HN 0.291 nan 8.360 nan 0.000 0.453 298 E N -0.445 119.804 120.200 0.082 0.000 2.170 298 E HA -0.032 4.318 4.350 -0.000 0.000 0.191 298 E C 1.399 178.052 176.600 0.090 0.000 0.981 298 E CA 0.614 57.054 56.400 0.067 0.000 0.830 298 E CB 0.217 29.945 29.700 0.047 0.000 0.775 298 E HN 0.246 nan 8.360 nan 0.000 0.470 299 C N 0.451 119.821 119.300 0.117 0.000 3.125 299 C HA 0.257 4.717 4.460 -0.000 0.000 0.284 299 C C 1.846 176.909 174.990 0.122 0.000 1.386 299 C CA -1.113 57.963 59.018 0.096 0.000 1.763 299 C CB -1.531 26.249 27.740 0.067 0.000 2.377 299 C HN 0.278 nan 8.230 nan 0.000 0.620 300 F N 2.054 122.009 119.950 0.007 0.000 2.111 300 F HA -0.219 4.308 4.527 -0.000 0.000 0.300 300 F C 1.875 177.676 175.800 0.002 0.000 1.088 300 F CA 1.834 59.836 58.000 0.003 0.000 1.243 300 F CB -0.180 38.823 39.000 0.005 0.000 0.996 300 F HN 0.182 nan 8.300 nan 0.000 0.483 301 L N -0.298 120.973 121.223 0.080 0.000 2.376 301 L HA -0.149 4.190 4.340 -0.000 0.000 0.219 301 L C 1.163 177.990 176.870 -0.071 0.000 1.133 301 L CA 1.172 55.998 54.840 -0.023 0.000 0.816 301 L CB -0.642 41.461 42.059 0.072 0.000 0.933 301 L HN 0.236 nan 8.230 nan 0.000 0.449 302 N N -0.698 117.971 118.700 -0.052 0.000 2.325 302 N HA 0.114 4.854 4.740 -0.000 0.000 0.182 302 N C 0.078 175.542 175.510 -0.077 0.000 1.088 302 N CA -0.031 52.990 53.050 -0.047 0.000 0.879 302 N CB 0.225 38.704 38.487 -0.013 0.000 0.983 302 N HN 0.153 nan 8.380 nan 0.000 0.471 303 L N 1.698 122.843 121.223 -0.130 0.000 2.530 303 L HA 0.058 4.398 4.340 -0.000 0.000 0.273 303 L C 1.089 177.873 176.870 -0.144 0.000 1.141 303 L CA 0.055 54.810 54.840 -0.142 0.000 0.905 303 L CB 0.600 42.551 42.059 -0.180 0.000 1.202 303 L HN 0.203 nan 8.230 nan 0.000 0.473 304 E N 2.748 122.888 120.200 -0.099 0.000 2.318 304 E HA 0.153 4.503 4.350 -0.000 0.000 0.193 304 E C 0.373 176.930 176.600 -0.071 0.000 0.998 304 E CA 0.323 56.684 56.400 -0.065 0.000 0.859 304 E CB 0.691 30.370 29.700 -0.034 0.000 0.812 304 E HN 0.713 nan 8.360 nan 0.000 0.492 305 A N 1.438 124.156 122.820 -0.170 0.000 2.609 305 A HA 0.545 4.865 4.320 -0.000 0.000 0.291 305 A C -2.787 174.552 177.584 -0.409 0.000 1.096 305 A CA -1.382 50.422 52.037 -0.388 0.000 0.684 305 A CB 1.055 19.876 19.000 -0.299 0.000 1.282 305 A HN -0.193 nan 8.150 nan 0.000 0.412 306 P HA 0.314 nan 4.420 nan 0.000 0.268 306 P C -0.467 176.697 177.300 -0.227 0.000 1.205 306 P CA 0.121 63.015 63.100 -0.344 0.000 0.771 306 P CB 0.159 31.643 31.700 -0.360 0.000 0.858 307 I N 1.493 121.979 120.570 -0.139 0.000 2.662 307 I HA -0.037 4.133 4.170 -0.000 0.000 0.285 307 I C 0.688 176.744 176.117 -0.102 0.000 1.161 307 I CA 0.814 62.056 61.300 -0.098 0.000 1.415 307 I CB -0.159 37.807 38.000 -0.057 0.000 1.385 307 I HN 0.253 nan 8.210 nan 0.000 0.552 308 S N 7.093 122.732 115.700 -0.102 0.000 2.525 308 S HA 0.530 5.000 4.470 -0.000 0.000 0.290 308 S C -0.163 174.372 174.600 -0.108 0.000 1.152 308 S CA -0.837 57.303 58.200 -0.101 0.000 1.072 308 S CB 1.311 64.453 63.200 -0.098 0.000 1.027 308 S HN 0.481 nan 8.310 nan 0.000 0.500 309 R N 1.548 121.976 120.500 -0.121 0.000 2.393 309 R HA 0.534 4.873 4.340 -0.000 0.000 0.315 309 R C -1.486 174.694 176.300 -0.201 0.000 0.952 309 R CA -0.542 55.456 56.100 -0.170 0.000 0.842 309 R CB 1.539 31.742 30.300 -0.161 0.000 1.163 309 R HN 0.349 nan 8.270 nan 0.000 0.450 310 V N 3.995 123.758 119.914 -0.252 0.000 2.304 310 V HA 0.341 4.461 4.120 -0.000 0.000 0.278 310 V C -0.194 175.684 176.094 -0.360 0.000 1.018 310 V CA -0.514 61.635 62.300 -0.252 0.000 0.814 310 V CB 0.935 32.642 31.823 -0.194 0.000 1.021 310 V HN 0.892 nan 8.190 nan 0.000 0.440 311 C N 2.496 121.559 119.300 -0.396 0.000 3.161 311 C HA 0.858 5.317 4.460 -0.000 0.000 0.330 311 C C 1.144 175.831 174.990 -0.504 0.000 1.396 311 C CA -0.899 57.850 59.018 -0.449 0.000 1.536 311 C CB 1.730 29.191 27.740 -0.464 0.000 1.978 311 C HN 0.915 nan 8.230 nan 0.000 0.454 312 G N -0.218 108.336 108.800 -0.411 0.000 2.554 312 G HA2 0.394 4.354 3.960 -0.000 0.000 0.238 312 G HA3 0.394 4.354 3.960 -0.000 0.000 0.238 312 G C -0.858 173.666 174.900 -0.626 0.000 1.259 312 G CA 0.187 44.835 45.100 -0.755 0.000 0.843 312 G HN 0.532 nan 8.290 nan 0.000 0.582 313 Y N -0.528 119.401 120.300 -0.618 0.000 2.385 313 Y HA 0.077 4.627 4.550 -0.000 0.000 0.346 313 Y C 1.119 177.058 175.900 0.064 0.000 1.270 313 Y CA -0.355 57.638 58.100 -0.179 0.000 1.472 313 Y CB 0.555 38.938 38.460 -0.127 0.000 1.354 313 Y HN 0.338 nan 8.280 nan 0.000 0.611 314 D N 1.413 121.946 120.400 0.223 0.000 2.688 314 D HA 0.098 4.738 4.640 -0.000 0.000 0.228 314 D C -0.060 176.329 176.300 0.149 0.000 1.116 314 D CA 0.203 54.294 54.000 0.151 0.000 1.023 314 D CB -0.502 40.350 40.800 0.087 0.000 1.100 314 D HN 0.624 nan 8.370 nan 0.000 0.487 315 T N -2.576 112.104 114.554 0.209 0.000 2.841 315 T HA 0.613 4.963 4.350 -0.000 0.000 0.296 315 T C -2.858 171.880 174.700 0.065 0.000 1.166 315 T CA -1.926 60.251 62.100 0.127 0.000 1.007 315 T CB 1.868 70.818 68.868 0.137 0.000 1.253 315 T HN -0.246 nan 8.240 nan 0.000 0.511 316 P HA 0.352 nan 4.420 nan 0.000 0.271 316 P C -1.170 176.017 177.300 -0.188 0.000 1.244 316 P CA -0.550 62.510 63.100 -0.066 0.000 0.793 316 P CB 0.177 31.835 31.700 -0.070 0.000 0.984 317 F N 3.071 122.805 119.950 -0.361 0.000 2.421 317 F HA 0.326 4.853 4.527 -0.000 0.000 0.358 317 F C -2.080 173.538 175.800 -0.304 0.000 1.115 317 F CA -2.442 55.239 58.000 -0.533 0.000 1.160 317 F CB 0.491 39.223 39.000 -0.446 0.000 1.123 317 F HN 0.159 nan 8.300 nan 0.000 0.508 318 P HA 0.099 nan 4.420 nan 0.000 0.284 318 P C 0.110 177.554 177.300 0.240 0.000 1.258 318 P CA -0.095 63.064 63.100 0.099 0.000 0.824 318 P CB 1.278 33.110 31.700 0.220 0.000 1.038 319 H N 1.537 120.669 119.070 0.103 0.000 2.290 319 H HA -0.059 4.497 4.556 -0.000 0.000 0.306 319 H C 1.370 176.706 175.328 0.013 0.000 1.049 319 H CA 1.092 57.187 56.048 0.079 0.000 1.288 319 H CB -0.112 29.672 29.762 0.037 0.000 1.406 319 H HN 0.203 nan 8.280 nan 0.000 0.515 320 I N 0.647 120.930 120.570 -0.479 0.000 2.676 320 I HA -0.164 4.006 4.170 -0.000 0.000 0.259 320 I C 0.857 176.729 176.117 -0.408 0.000 1.194 320 I CA 0.810 61.708 61.300 -0.670 0.000 1.473 320 I CB -0.186 37.380 38.000 -0.724 0.000 1.096 320 I HN 0.213 nan 8.210 nan 0.000 0.443 321 F N -0.025 119.972 119.950 0.079 0.000 2.732 321 F HA 0.170 4.697 4.527 -0.000 0.000 0.303 321 F C 2.098 178.010 175.800 0.187 0.000 1.110 321 F CA 0.091 58.228 58.000 0.228 0.000 1.355 321 F CB -0.955 38.162 39.000 0.194 0.000 1.081 321 F HN 0.123 nan 8.300 nan 0.000 0.565 322 E N 1.877 122.197 120.200 0.200 0.000 2.108 322 E HA -0.238 4.112 4.350 -0.000 0.000 0.203 322 E C -0.678 175.990 176.600 0.114 0.000 1.022 322 E CA 1.877 58.372 56.400 0.160 0.000 0.823 322 E CB -0.861 28.997 29.700 0.263 0.000 0.744 322 E HN 0.188 nan 8.360 nan 0.000 0.456 323 P HA -0.133 nan 4.420 nan 0.000 0.219 323 P C 0.470 177.582 177.300 -0.314 0.000 1.146 323 P CA 1.194 64.157 63.100 -0.229 0.000 0.808 323 P CB -0.079 31.323 31.700 -0.498 0.000 0.779 324 F N -3.707 116.340 119.950 0.162 0.000 2.698 324 F HA 0.086 4.613 4.527 -0.000 0.000 0.295 324 F C 2.247 178.166 175.800 0.199 0.000 1.124 324 F CA 0.225 58.323 58.000 0.162 0.000 1.426 324 F CB -0.927 38.169 39.000 0.158 0.000 1.120 324 F HN -0.107 nan 8.300 nan 0.000 0.583 325 Y N 1.700 122.094 120.300 0.157 0.000 2.269 325 Y HA 0.141 4.691 4.550 -0.000 0.000 0.294 325 Y C 1.149 176.934 175.900 -0.192 0.000 1.120 325 Y CA -0.073 58.035 58.100 0.012 0.000 1.159 325 Y CB -0.133 38.151 38.460 -0.293 0.000 1.024 325 Y HN -0.050 nan 8.280 nan 0.000 0.532 326 I N 1.441 121.944 120.570 -0.113 0.000 2.696 326 I HA 0.249 4.419 4.170 -0.000 0.000 0.284 326 I C -2.154 173.823 176.117 -0.232 0.000 1.129 326 I CA -2.180 59.040 61.300 -0.134 0.000 1.410 326 I CB 0.678 38.721 38.000 0.071 0.000 1.399 326 I HN 0.045 nan 8.210 nan 0.000 0.579 327 P HA 0.086 nan 4.420 nan 0.000 0.241 327 P C -0.958 176.264 177.300 -0.129 0.000 1.760 327 P CA -0.136 62.822 63.100 -0.238 0.000 1.081 327 P CB -0.548 30.988 31.700 -0.273 0.000 1.975 328 D N 1.039 121.398 120.400 -0.069 0.000 2.414 328 D HA -0.022 4.618 4.640 -0.000 0.000 0.259 328 D C 1.518 177.776 176.300 -0.070 0.000 1.269 328 D CA -0.566 53.410 54.000 -0.039 0.000 1.028 328 D CB 0.737 41.555 40.800 0.030 0.000 1.093 328 D HN 0.126 nan 8.370 nan 0.000 0.545 329 K N -0.891 119.409 120.400 -0.166 0.000 2.209 329 K HA -0.143 4.177 4.320 -0.000 0.000 0.204 329 K C 1.769 178.196 176.600 -0.290 0.000 1.048 329 K CA 0.984 57.094 56.287 -0.295 0.000 0.940 329 K CB -0.467 31.754 32.500 -0.466 0.000 0.729 329 K HN 0.554 nan 8.250 nan 0.000 0.451 330 W N 1.885 123.204 121.300 0.033 0.000 2.418 330 W HA 0.090 4.750 4.660 -0.000 0.000 0.292 330 W C 2.180 178.755 176.519 0.092 0.000 1.213 330 W CA 0.337 57.728 57.345 0.076 0.000 1.283 330 W CB 0.123 29.608 29.460 0.042 0.000 1.119 330 W HN -0.036 nan 8.180 nan 0.000 0.542 331 K N -0.585 119.947 120.400 0.221 0.000 2.057 331 K HA -0.141 4.179 4.320 -0.000 0.000 0.206 331 K C 1.913 178.541 176.600 0.047 0.000 1.050 331 K CA 1.584 57.934 56.287 0.106 0.000 0.935 331 K CB -0.651 31.858 32.500 0.015 0.000 0.715 331 K HN 0.145 nan 8.250 nan 0.000 0.439 332 C N -0.140 119.166 119.300 0.011 0.000 2.466 332 C HA -0.090 4.370 4.460 -0.000 0.000 0.278 332 C C 2.491 177.487 174.990 0.011 0.000 1.288 332 C CA 0.123 59.124 59.018 -0.029 0.000 1.722 332 C CB -0.727 26.975 27.740 -0.063 0.000 2.017 332 C HN 0.472 nan 8.230 nan 0.000 0.488 333 Y N 2.215 122.483 120.300 -0.053 0.000 2.128 333 Y HA -0.210 4.340 4.550 -0.000 0.000 0.284 333 Y C 2.119 178.037 175.900 0.030 0.000 1.154 333 Y CA 2.318 60.403 58.100 -0.024 0.000 1.149 333 Y CB -0.619 37.818 38.460 -0.037 0.000 0.976 333 Y HN 0.336 nan 8.280 nan 0.000 0.505 334 D N -0.222 120.202 120.400 0.040 0.000 2.117 334 D HA -0.189 4.451 4.640 -0.000 0.000 0.197 334 D C 2.213 178.451 176.300 -0.103 0.000 0.987 334 D CA 1.536 55.517 54.000 -0.033 0.000 0.829 334 D CB -0.390 40.472 40.800 0.103 0.000 0.961 334 D HN 0.450 nan 8.370 nan 0.000 0.460 335 A N 0.017 122.795 122.820 -0.070 0.000 1.902 335 A HA -0.111 4.209 4.320 -0.000 0.000 0.217 335 A C 2.122 179.641 177.584 -0.107 0.000 1.181 335 A CA 1.346 53.339 52.037 -0.074 0.000 0.623 335 A CB -0.877 18.082 19.000 -0.069 0.000 0.818 335 A HN 0.377 nan 8.150 nan 0.000 0.443 336 L N -0.055 121.078 121.223 -0.149 0.000 2.046 336 L HA -0.107 4.233 4.340 -0.000 0.000 0.208 336 L C 2.387 179.142 176.870 -0.191 0.000 1.077 336 L CA 2.325 57.071 54.840 -0.157 0.000 0.747 336 L CB -0.743 41.223 42.059 -0.156 0.000 0.896 336 L HN 0.473 nan 8.230 nan 0.000 0.432 337 R N -0.305 120.007 120.500 -0.312 0.000 2.083 337 R HA -0.199 4.141 4.340 -0.000 0.000 0.237 337 R C 2.318 178.545 176.300 -0.121 0.000 1.137 337 R CA 1.933 57.869 56.100 -0.273 0.000 0.951 337 R CB -0.140 29.933 30.300 -0.378 0.000 0.851 337 R HN 0.377 nan 8.270 nan 0.000 0.434 338 K N -0.004 120.344 120.400 -0.087 0.000 2.057 338 K HA -0.173 4.147 4.320 -0.000 0.000 0.207 338 K C 2.154 178.773 176.600 0.031 0.000 1.049 338 K CA 1.809 58.087 56.287 -0.015 0.000 0.931 338 K CB -0.155 32.347 32.500 0.002 0.000 0.714 338 K HN 0.247 nan 8.250 nan 0.000 0.440 339 M N 0.983 120.578 119.600 -0.008 0.000 2.132 339 M HA -0.136 4.343 4.480 -0.000 0.000 0.263 339 M C 1.983 178.297 176.300 0.023 0.000 1.065 339 M CA 1.481 56.780 55.300 -0.002 0.000 1.122 339 M CB -0.130 32.432 32.600 -0.063 0.000 1.365 339 M HN 0.151 nan 8.290 nan 0.000 0.411 340 I N -1.562 119.002 120.570 -0.010 0.000 2.493 340 I HA -0.135 4.034 4.170 -0.000 0.000 0.254 340 I C 1.194 177.325 176.117 0.023 0.000 1.160 340 I CA 1.440 62.739 61.300 -0.002 0.000 1.445 340 I CB -0.859 37.125 38.000 -0.026 0.000 1.086 340 I HN 0.186 nan 8.210 nan 0.000 0.433 341 N N -0.162 118.554 118.700 0.027 0.000 2.322 341 N HA 0.024 4.764 4.740 -0.000 0.000 0.194 341 N C 0.366 175.901 175.510 0.042 0.000 1.126 341 N CA 0.003 53.066 53.050 0.022 0.000 0.845 341 N CB -0.222 38.264 38.487 -0.002 0.000 0.976 341 N HN 0.533 nan 8.380 nan 0.000 0.475 342 Y N 0.000 120.277 120.300 -0.038 0.000 2.660 342 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 342 Y CA 0.000 58.079 58.100 -0.036 0.000 1.940 342 Y CB 0.000 38.436 38.460 -0.039 0.000 1.050 342 Y HN 0.000 nan 8.280 nan 0.000 0.758