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 1l2u_1_B DATA FIRST_RESID 12 DATA SEQUENCE VTNSPVVVAL DYHNRDDALA FVDKIDPRDC RLKVGKEMFT LFGPQFVREL DATA SEQUENCE QQRGFDIFLD LKFHDIPNTA AHAVAAAADL GVWMVNVHAS GGARMMTAAR DATA SEQUENCE EALVPFGKDA PLLIAVTVLT SMEASDLVDL GMTLSPADYA ERLAALTQKC DATA SEQUENCE GLDGVVCSAQ EAVRFKQVFG QEFKLVTPGI RPQXXXXXXX XXIMTPEQAL DATA SEQUENCE SAGVDYMVIG RPVTQSVDPA QTLKAINASL QR 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 12 V HA 0.000 nan 4.120 nan 0.000 0.244 12 V C 0.000 176.024 176.094 -0.116 0.000 1.182 12 V CA 0.000 62.245 62.300 -0.092 0.000 1.235 12 V CB 0.000 31.799 31.823 -0.041 0.000 1.184 13 T N 1.885 116.379 114.554 -0.100 0.000 2.802 13 T HA 0.427 4.777 4.350 -0.000 0.000 0.311 13 T C -0.458 174.220 174.700 -0.038 0.000 1.405 13 T CA -0.304 61.745 62.100 -0.085 0.000 1.016 13 T CB 2.016 70.816 68.868 -0.114 0.000 1.352 13 T HN 0.609 nan 8.240 nan 0.000 0.498 14 N N 0.873 119.559 118.700 -0.024 0.000 2.282 14 N HA 0.146 4.886 4.740 -0.000 0.000 0.185 14 N C 0.559 176.073 175.510 0.008 0.000 1.099 14 N CA -0.058 52.991 53.050 -0.002 0.000 0.878 14 N CB 0.731 39.215 38.487 -0.006 0.000 0.993 14 N HN 0.536 nan 8.380 nan 0.000 0.481 15 S N 2.147 117.850 115.700 0.004 0.000 2.576 15 S HA 0.180 4.650 4.470 -0.000 0.000 0.276 15 S C -1.527 173.107 174.600 0.057 0.000 1.339 15 S CA -1.095 57.119 58.200 0.023 0.000 1.039 15 S CB 1.085 64.300 63.200 0.025 0.000 0.902 15 S HN 0.067 nan 8.310 nan 0.000 0.516 16 P HA 0.128 nan 4.420 nan 0.000 0.249 16 P C -0.292 177.107 177.300 0.165 0.000 1.229 16 P CA 0.098 63.257 63.100 0.099 0.000 0.788 16 P CB -0.011 31.692 31.700 0.004 0.000 1.072 17 V N 1.453 121.436 119.914 0.115 0.000 2.488 17 V HA 0.119 4.239 4.120 -0.000 0.000 0.277 17 V C 0.358 176.525 176.094 0.121 0.000 1.046 17 V CA -0.275 62.094 62.300 0.115 0.000 0.986 17 V CB 1.677 33.553 31.823 0.089 0.000 0.989 17 V HN -0.181 nan 8.190 nan 0.000 0.475 18 V N 6.054 126.058 119.914 0.149 0.000 2.378 18 V HA 0.373 4.493 4.120 -0.000 0.000 0.288 18 V C -0.101 176.084 176.094 0.153 0.000 1.016 18 V CA -0.686 61.710 62.300 0.159 0.000 0.840 18 V CB 1.627 33.592 31.823 0.236 0.000 0.994 18 V HN 0.566 nan 8.190 nan 0.000 0.431 19 V N 4.153 124.153 119.914 0.143 0.000 2.432 19 V HA 0.552 4.672 4.120 -0.000 0.000 0.275 19 V C 0.866 177.022 176.094 0.103 0.000 1.043 19 V CA -0.371 62.008 62.300 0.132 0.000 0.925 19 V CB 1.511 33.460 31.823 0.210 0.000 0.985 19 V HN 0.989 nan 8.190 nan 0.000 0.466 20 A N 6.847 129.696 122.820 0.049 0.000 2.395 20 A HA 0.519 4.839 4.320 -0.000 0.000 0.286 20 A C -0.134 177.444 177.584 -0.011 0.000 1.193 20 A CA -0.224 51.821 52.037 0.013 0.000 0.852 20 A CB -0.294 18.692 19.000 -0.022 0.000 1.118 20 A HN 0.837 nan 8.150 nan 0.000 0.524 21 L N 3.445 124.708 121.223 0.066 0.000 2.268 21 L HA 0.276 4.616 4.340 -0.000 0.000 0.289 21 L C -0.500 176.436 176.870 0.109 0.000 1.064 21 L CA -0.219 54.723 54.840 0.171 0.000 0.824 21 L CB 0.651 42.898 42.059 0.313 0.000 1.202 21 L HN 0.592 nan 8.230 nan 0.000 0.433 22 D N 2.780 123.118 120.400 -0.104 0.000 2.963 22 D HA 0.195 4.835 4.640 -0.000 0.000 0.361 22 D C -0.585 175.609 176.300 -0.175 0.000 1.317 22 D CA -0.104 53.834 54.000 -0.104 0.000 0.832 22 D CB 0.305 41.022 40.800 -0.139 0.000 1.135 22 D HN 0.174 nan 8.370 nan 0.000 0.476 23 Y N 0.519 120.820 120.300 0.003 0.000 2.335 23 Y HA 0.178 4.728 4.550 -0.000 0.000 0.323 23 Y C 2.032 177.977 175.900 0.075 0.000 1.224 23 Y CA -0.530 57.547 58.100 -0.040 0.000 1.241 23 Y CB 0.972 39.379 38.460 -0.089 0.000 1.235 23 Y HN 0.186 nan 8.280 nan 0.000 0.492 24 H N -0.579 118.627 119.070 0.226 0.000 2.755 24 H HA 0.292 4.848 4.556 -0.000 0.000 0.273 24 H C -0.886 174.615 175.328 0.289 0.000 1.055 24 H CA -0.197 55.970 56.048 0.200 0.000 1.191 24 H CB 0.414 30.214 29.762 0.064 0.000 1.536 24 H HN 0.612 nan 8.280 nan 0.000 0.529 25 N N 0.911 119.636 118.700 0.040 0.000 2.448 25 N HA 0.187 4.927 4.740 -0.000 0.000 0.279 25 N C 0.694 176.041 175.510 -0.272 0.000 1.025 25 N CA -0.552 52.466 53.050 -0.053 0.000 0.898 25 N CB 1.817 40.235 38.487 -0.114 0.000 1.303 25 N HN -0.003 nan 8.380 nan 0.000 0.495 26 R N 1.451 121.611 120.500 -0.566 0.000 2.081 26 R HA -0.079 4.260 4.340 -0.000 0.000 0.235 26 R C 0.313 176.397 176.300 -0.360 0.000 1.131 26 R CA 1.424 57.008 56.100 -0.860 0.000 0.960 26 R CB 0.120 29.803 30.300 -1.029 0.000 0.856 26 R HN 0.669 nan 8.270 nan 0.000 0.436 27 D N -0.135 120.118 120.400 -0.244 0.000 2.289 27 D HA -0.075 4.565 4.640 -0.000 0.000 0.207 27 D C 1.076 177.283 176.300 -0.156 0.000 0.966 27 D CA 0.738 54.654 54.000 -0.140 0.000 0.868 27 D CB 0.026 40.768 40.800 -0.097 0.000 0.943 27 D HN 0.138 nan 8.370 nan 0.000 0.514 28 D N 0.886 121.161 120.400 -0.208 0.000 2.144 28 D HA -0.074 4.566 4.640 -0.000 0.000 0.200 28 D C 2.014 178.006 176.300 -0.513 0.000 0.978 28 D CA 0.735 54.591 54.000 -0.240 0.000 0.833 28 D CB -0.011 40.694 40.800 -0.157 0.000 0.961 28 D HN 0.100 nan 8.370 nan 0.000 0.470 29 A N 0.609 122.986 122.820 -0.738 0.000 1.897 29 A HA -0.062 4.258 4.320 -0.000 0.000 0.215 29 A C 2.358 179.781 177.584 -0.269 0.000 1.181 29 A CA 0.701 52.163 52.037 -0.957 0.000 0.620 29 A CB -0.666 18.014 19.000 -0.534 0.000 0.821 29 A HN 0.192 nan 8.150 nan 0.000 0.443 30 L N -0.700 120.450 121.223 -0.121 0.000 2.141 30 L HA -0.152 4.188 4.340 -0.000 0.000 0.209 30 L C 3.051 179.875 176.870 -0.076 0.000 1.094 30 L CA 0.798 55.599 54.840 -0.066 0.000 0.763 30 L CB -0.753 41.289 42.059 -0.029 0.000 0.908 30 L HN 0.436 nan 8.230 nan 0.000 0.437 31 A N 0.954 123.728 122.820 -0.076 0.000 1.849 31 A HA -0.312 4.008 4.320 -0.000 0.000 0.217 31 A C 2.194 179.770 177.584 -0.013 0.000 1.202 31 A CA 2.034 54.047 52.037 -0.040 0.000 0.629 31 A CB -1.065 17.918 19.000 -0.029 0.000 0.834 31 A HN 0.411 nan 8.150 nan 0.000 0.447 32 F N 1.005 120.885 119.950 -0.116 0.000 2.063 32 F HA -0.248 4.279 4.527 0.000 0.000 0.298 32 F C 2.188 177.953 175.800 -0.058 0.000 1.105 32 F CA 2.358 60.323 58.000 -0.058 0.000 1.215 32 F CB -0.827 38.158 39.000 -0.024 0.000 0.972 32 F HN 0.026 nan 8.300 nan 0.000 0.483 33 V N 0.938 120.658 119.914 -0.323 0.000 2.332 33 V HA -0.327 3.793 4.120 -0.000 0.000 0.248 33 V C 2.002 177.917 176.094 -0.299 0.000 1.055 33 V CA 2.372 64.385 62.300 -0.478 0.000 1.038 33 V CB -0.816 30.839 31.823 -0.280 0.000 0.651 33 V HN 0.373 nan 8.190 nan 0.000 0.450 34 D N -0.079 120.221 120.400 -0.166 0.000 2.350 34 D HA -0.084 4.556 4.640 -0.000 0.000 0.216 34 D C 1.830 178.070 176.300 -0.101 0.000 0.968 34 D CA 0.714 54.664 54.000 -0.083 0.000 0.894 34 D CB -0.146 40.622 40.800 -0.053 0.000 0.909 34 D HN 0.509 nan 8.370 nan 0.000 0.520 35 K N 0.589 120.883 120.400 -0.176 0.000 2.458 35 K HA 0.168 4.488 4.320 -0.000 0.000 0.194 35 K C 1.129 177.632 176.600 -0.161 0.000 1.024 35 K CA 0.187 56.390 56.287 -0.139 0.000 1.108 35 K CB 0.660 33.096 32.500 -0.107 0.000 0.846 35 K HN 0.324 nan 8.250 nan 0.000 0.518 36 I N -3.325 117.137 120.570 -0.181 0.000 3.466 36 I HA 0.501 4.671 4.170 -0.000 0.000 0.311 36 I C -1.672 174.476 176.117 0.051 0.000 1.155 36 I CA -1.278 59.964 61.300 -0.097 0.000 0.959 36 I CB 2.221 40.105 38.000 -0.194 0.000 1.332 36 I HN -0.305 nan 8.210 nan 0.000 0.483 37 D N 0.533 120.975 120.400 0.069 0.000 2.780 37 D HA 0.479 5.119 4.640 -0.000 0.000 0.242 37 D C -2.213 173.947 176.300 -0.233 0.000 1.135 37 D CA -1.900 52.068 54.000 -0.054 0.000 0.859 37 D CB 2.936 43.682 40.800 -0.089 0.000 1.530 37 D HN 0.198 nan 8.370 nan 0.000 0.493 38 P HA -0.203 nan 4.420 nan 0.000 0.217 38 P C 1.090 178.146 177.300 -0.407 0.000 1.151 38 P CA 1.257 63.732 63.100 -1.041 0.000 0.849 38 P CB -0.017 31.077 31.700 -1.011 0.000 0.787 39 R N -0.487 119.851 120.500 -0.270 0.000 2.193 39 R HA -0.124 4.216 4.340 -0.000 0.000 0.229 39 R C 0.989 177.230 176.300 -0.098 0.000 1.110 39 R CA 1.721 57.727 56.100 -0.157 0.000 0.988 39 R CB -0.988 29.240 30.300 -0.121 0.000 0.871 39 R HN 0.132 nan 8.270 nan 0.000 0.458 40 D N 0.598 120.954 120.400 -0.074 0.000 2.213 40 D HA 0.045 4.685 4.640 -0.000 0.000 0.205 40 D C 0.939 177.253 176.300 0.024 0.000 0.961 40 D CA 1.194 55.188 54.000 -0.010 0.000 0.853 40 D CB 0.298 41.109 40.800 0.018 0.000 0.967 40 D HN 0.517 nan 8.370 nan 0.000 0.496 41 C N -1.902 117.427 119.300 0.050 0.000 3.211 41 C HA 0.662 5.122 4.460 -0.000 0.000 0.350 41 C C -0.763 174.288 174.990 0.102 0.000 1.413 41 C CA -1.423 57.639 59.018 0.072 0.000 1.203 41 C CB 1.417 29.231 27.740 0.123 0.000 1.506 41 C HN -0.021 nan 8.230 nan 0.000 0.448 42 R N 0.060 120.573 120.500 0.022 0.000 2.797 42 R HA 0.929 5.269 4.340 -0.000 0.000 0.251 42 R C -1.077 175.277 176.300 0.089 0.000 1.107 42 R CA -0.659 55.431 56.100 -0.016 0.000 1.084 42 R CB 0.953 31.008 30.300 -0.409 0.000 1.205 42 R HN 0.662 nan 8.270 nan 0.000 0.515 43 L N 0.496 121.774 121.223 0.092 0.000 2.354 43 L HA 0.527 4.867 4.340 -0.000 0.000 0.269 43 L C -0.461 176.499 176.870 0.150 0.000 1.005 43 L CA -0.821 54.066 54.840 0.078 0.000 0.819 43 L CB 1.927 43.958 42.059 -0.047 0.000 1.311 43 L HN 0.361 nan 8.230 nan 0.000 0.423 44 K N 1.721 122.197 120.400 0.126 0.000 2.339 44 K HA 0.528 4.848 4.320 -0.000 0.000 0.264 44 K C -1.389 175.216 176.600 0.009 0.000 0.986 44 K CA -0.546 55.774 56.287 0.054 0.000 0.866 44 K CB 1.715 34.220 32.500 0.008 0.000 1.103 44 K HN 0.345 nan 8.250 nan 0.000 0.441 45 V N 3.796 123.703 119.914 -0.011 0.000 2.364 45 V HA 0.396 4.516 4.120 -0.000 0.000 0.272 45 V C 0.813 176.848 176.094 -0.097 0.000 1.036 45 V CA -0.517 61.815 62.300 0.053 0.000 0.880 45 V CB 1.023 32.960 31.823 0.190 0.000 0.991 45 V HN 0.955 nan 8.190 nan 0.000 0.460 46 G N 3.320 112.086 108.800 -0.056 0.000 2.828 46 G HA2 0.399 4.359 3.960 -0.000 0.000 0.244 46 G HA3 0.399 4.359 3.960 -0.000 0.000 0.244 46 G C 0.478 175.372 174.900 -0.010 0.000 1.365 46 G CA -0.563 44.465 45.100 -0.120 0.000 1.041 46 G HN 0.583 nan 8.290 nan 0.000 0.560 47 K N -0.685 119.695 120.400 -0.032 0.000 2.211 47 K HA -0.028 4.292 4.320 -0.000 0.000 0.203 47 K C 2.173 178.805 176.600 0.054 0.000 1.050 47 K CA 1.339 57.645 56.287 0.032 0.000 0.945 47 K CB 0.042 32.543 32.500 0.002 0.000 0.732 47 K HN 0.613 nan 8.250 nan 0.000 0.451 48 E N 0.744 120.959 120.200 0.024 0.000 2.005 48 E HA -0.210 4.140 4.350 -0.000 0.000 0.198 48 E C 1.849 178.436 176.600 -0.022 0.000 1.010 48 E CA 1.550 57.951 56.400 0.001 0.000 0.825 48 E CB 0.034 29.742 29.700 0.014 0.000 0.769 48 E HN 0.165 nan 8.360 nan 0.000 0.456 49 M N -0.448 119.202 119.600 0.083 0.000 2.267 49 M HA -0.129 4.351 4.480 -0.000 0.000 0.263 49 M C 2.051 178.456 176.300 0.176 0.000 1.063 49 M CA 1.118 56.530 55.300 0.187 0.000 1.090 49 M CB -0.217 32.603 32.600 0.366 0.000 1.392 49 M HN 0.217 nan 8.290 nan 0.000 0.422 50 F N 0.589 120.561 119.950 0.037 0.000 2.387 50 F HA -0.031 4.496 4.527 -0.000 0.000 0.294 50 F C 2.252 178.046 175.800 -0.010 0.000 1.093 50 F CA 1.026 59.068 58.000 0.068 0.000 1.420 50 F CB 0.098 39.138 39.000 0.065 0.000 1.086 50 F HN -0.023 nan 8.300 nan 0.000 0.531 51 T N 1.204 115.773 114.554 0.024 0.000 2.770 51 T HA -0.102 4.248 4.350 -0.000 0.000 0.263 51 T C 2.115 176.662 174.700 -0.256 0.000 1.039 51 T CA 1.469 63.522 62.100 -0.077 0.000 1.142 51 T CB -0.432 68.412 68.868 -0.040 0.000 0.868 51 T HN 0.168 nan 8.240 nan 0.000 0.435 52 L N -0.571 120.375 121.223 -0.463 0.000 2.083 52 L HA -0.014 4.326 4.340 -0.000 0.000 0.209 52 L C 1.765 178.122 176.870 -0.854 0.000 1.083 52 L CA 1.661 55.976 54.840 -0.875 0.000 0.752 52 L CB -0.376 40.705 42.059 -1.629 0.000 0.899 52 L HN 0.315 nan 8.230 nan 0.000 0.433 53 F N -1.788 118.077 119.950 -0.142 0.000 2.831 53 F HA 0.405 4.932 4.527 -0.000 0.000 0.334 53 F C 1.425 177.093 175.800 -0.220 0.000 1.071 53 F CA 0.054 57.965 58.000 -0.149 0.000 1.172 53 F CB 0.252 39.156 39.000 -0.161 0.000 1.054 53 F HN 0.077 nan 8.300 nan 0.000 0.572 54 G N 2.235 110.787 108.800 -0.413 0.000 2.750 54 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.228 54 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.228 54 G C -1.903 172.679 174.900 -0.531 0.000 1.367 54 G CA -0.338 44.279 45.100 -0.805 0.000 0.871 54 G HN 0.038 nan 8.290 nan 0.000 0.560 55 P HA -0.134 nan 4.420 nan 0.000 0.218 55 P C 1.640 179.024 177.300 0.141 0.000 1.148 55 P CA 2.004 65.200 63.100 0.161 0.000 0.822 55 P CB -0.084 31.715 31.700 0.165 0.000 0.784 56 Q N -1.286 118.566 119.800 0.086 0.000 2.197 56 Q HA -0.164 4.176 4.340 -0.000 0.000 0.207 56 Q C 1.918 178.004 176.000 0.143 0.000 0.984 56 Q CA 1.394 57.257 55.803 0.099 0.000 0.869 56 Q CB -0.953 27.835 28.738 0.084 0.000 0.906 56 Q HN 0.304 nan 8.270 nan 0.000 0.426 57 F N -0.913 119.060 119.950 0.039 0.000 2.569 57 F HA 0.043 4.570 4.527 0.000 0.000 0.295 57 F C 1.546 177.378 175.800 0.054 0.000 1.115 57 F CA 0.168 58.177 58.000 0.015 0.000 1.450 57 F CB 0.127 39.127 39.000 0.001 0.000 1.107 57 F HN -0.181 nan 8.300 nan 0.000 0.563 58 V N 1.543 121.477 119.914 0.032 0.000 2.295 58 V HA -0.304 3.816 4.120 -0.000 0.000 0.246 58 V C 2.529 178.583 176.094 -0.066 0.000 1.049 58 V CA 2.229 64.529 62.300 -0.000 0.000 1.024 58 V CB -0.660 31.280 31.823 0.196 0.000 0.648 58 V HN 0.263 nan 8.190 nan 0.000 0.447 59 R N -0.132 120.364 120.500 -0.006 0.000 2.119 59 R HA -0.247 4.093 4.340 -0.000 0.000 0.246 59 R C 2.261 178.517 176.300 -0.074 0.000 1.146 59 R CA 2.061 58.153 56.100 -0.013 0.000 0.962 59 R CB -0.455 29.857 30.300 0.021 0.000 0.863 59 R HN 0.643 nan 8.270 nan 0.000 0.442 60 E N 0.649 120.757 120.200 -0.153 0.000 2.077 60 E HA -0.165 4.185 4.350 -0.000 0.000 0.193 60 E C 2.148 178.614 176.600 -0.223 0.000 0.989 60 E CA 1.054 57.343 56.400 -0.185 0.000 0.800 60 E CB -0.127 29.439 29.700 -0.222 0.000 0.746 60 E HN 0.300 nan 8.360 nan 0.000 0.452 61 L N 0.743 121.745 121.223 -0.368 0.000 2.046 61 L HA -0.230 4.110 4.340 -0.000 0.000 0.208 61 L C 2.529 179.385 176.870 -0.025 0.000 1.077 61 L CA 1.246 55.939 54.840 -0.244 0.000 0.747 61 L CB -0.382 41.475 42.059 -0.336 0.000 0.896 61 L HN 0.137 nan 8.230 nan 0.000 0.432 62 Q N -0.402 119.379 119.800 -0.031 0.000 2.167 62 Q HA -0.228 4.112 4.340 -0.000 0.000 0.202 62 Q C 2.189 178.199 176.000 0.017 0.000 0.970 62 Q CA 1.139 56.958 55.803 0.027 0.000 0.855 62 Q CB -0.060 28.695 28.738 0.029 0.000 0.911 62 Q HN 0.533 nan 8.270 nan 0.000 0.438 63 Q N 0.166 119.961 119.800 -0.008 0.000 2.364 63 Q HA -0.073 4.267 4.340 -0.000 0.000 0.207 63 Q C 0.947 176.947 176.000 -0.000 0.000 0.970 63 Q CA 0.795 56.594 55.803 -0.007 0.000 0.888 63 Q CB 0.226 28.954 28.738 -0.018 0.000 0.951 63 Q HN 0.169 nan 8.270 nan 0.000 0.469 64 R N -0.925 119.593 120.500 0.030 0.000 2.426 64 R HA 0.146 4.486 4.340 -0.000 0.000 0.263 64 R C 0.640 176.952 176.300 0.021 0.000 0.961 64 R CA 0.433 56.569 56.100 0.059 0.000 1.086 64 R CB 0.510 30.886 30.300 0.127 0.000 1.186 64 R HN 0.273 nan 8.270 nan 0.000 0.537 65 G N 0.835 109.623 108.800 -0.020 0.000 2.166 65 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.260 65 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.260 65 G C 0.074 174.873 174.900 -0.168 0.000 0.986 65 G CA 0.039 45.076 45.100 -0.106 0.000 0.683 65 G HN 0.258 nan 8.290 nan 0.000 0.527 66 F N 0.635 120.537 119.950 -0.080 0.000 2.406 66 F HA 0.471 4.998 4.527 0.000 0.000 0.327 66 F C 0.843 176.590 175.800 -0.089 0.000 1.153 66 F CA -0.278 57.667 58.000 -0.092 0.000 1.218 66 F CB 0.713 39.663 39.000 -0.084 0.000 1.215 66 F HN -0.088 nan 8.300 nan 0.000 0.570 67 D N 1.964 122.404 120.400 0.066 0.000 2.249 67 D HA 0.322 4.962 4.640 -0.000 0.000 0.246 67 D C -0.653 175.687 176.300 0.067 0.000 1.114 67 D CA 0.004 53.971 54.000 -0.054 0.000 0.854 67 D CB 0.990 41.508 40.800 -0.469 0.000 1.132 67 D HN 0.011 nan 8.370 nan 0.000 0.461 68 I N 3.202 123.896 120.570 0.205 0.000 2.406 68 I HA 0.208 4.378 4.170 -0.000 0.000 0.290 68 I C -0.460 175.913 176.117 0.427 0.000 0.999 68 I CA -1.104 60.343 61.300 0.245 0.000 1.124 68 I CB 0.930 39.027 38.000 0.162 0.000 1.289 68 I HN 0.187 nan 8.210 nan 0.000 0.441 69 F N 8.202 128.299 119.950 0.243 0.000 2.368 69 F HA 0.368 4.895 4.527 0.000 0.000 0.362 69 F C -0.388 175.427 175.800 0.024 0.000 1.137 69 F CA -1.389 56.705 58.000 0.156 0.000 1.161 69 F CB 0.656 39.759 39.000 0.171 0.000 1.265 69 F HN 0.242 nan 8.300 nan 0.000 0.530 70 L N 6.689 127.934 121.223 0.036 0.000 2.385 70 L HA 0.195 4.535 4.340 -0.000 0.000 0.285 70 L C -0.157 176.425 176.870 -0.481 0.000 1.125 70 L CA 0.167 54.870 54.840 -0.228 0.000 0.890 70 L CB -0.401 41.553 42.059 -0.174 0.000 1.251 70 L HN 0.541 nan 8.230 nan 0.000 0.445 71 D N 4.109 124.048 120.400 -0.768 0.000 2.741 71 D HA 0.112 4.752 4.640 -0.000 0.000 0.233 71 D C 0.681 176.648 176.300 -0.554 0.000 1.160 71 D CA 0.195 53.665 54.000 -0.883 0.000 1.003 71 D CB 0.018 40.147 40.800 -1.119 0.000 1.064 71 D HN 0.582 nan 8.370 nan 0.000 0.503 72 L N 1.344 122.192 121.223 -0.626 0.000 2.693 72 L HA 0.170 4.510 4.340 -0.000 0.000 0.235 72 L C 0.711 177.229 176.870 -0.586 0.000 1.127 72 L CA -0.300 54.153 54.840 -0.645 0.000 0.914 72 L CB -0.127 41.358 42.059 -0.958 0.000 1.193 72 L HN 0.187 nan 8.230 nan 0.000 0.502 73 K N 1.038 121.128 120.400 -0.518 0.000 3.602 73 K HA -0.218 4.102 4.320 -0.000 0.000 0.274 73 K C -0.433 176.122 176.600 -0.075 0.000 0.864 73 K CA 0.416 56.500 56.287 -0.340 0.000 0.682 73 K CB -2.176 30.117 32.500 -0.346 0.000 1.576 73 K HN 0.156 nan 8.250 nan 0.000 0.447 74 F N 1.111 121.087 119.950 0.044 0.000 2.604 74 F HA -0.077 4.450 4.527 -0.000 0.000 0.393 74 F C 1.445 177.378 175.800 0.222 0.000 1.043 74 F CA 0.034 58.096 58.000 0.103 0.000 1.227 74 F CB 0.135 39.165 39.000 0.049 0.000 1.016 74 F HN 0.301 nan 8.300 nan 0.000 0.556 75 H N 3.849 123.106 119.070 0.312 0.000 3.177 75 H HA 0.363 4.919 4.556 -0.000 0.000 0.314 75 H C -1.279 174.113 175.328 0.107 0.000 1.059 75 H CA -0.923 55.240 56.048 0.191 0.000 1.515 75 H CB 0.577 30.409 29.762 0.117 0.000 1.672 75 H HN 0.717 nan 8.280 nan 0.000 0.514 76 D N 2.704 123.291 120.400 0.312 0.000 2.851 76 D HA 0.142 4.782 4.640 -0.000 0.000 0.339 76 D C -0.046 176.308 176.300 0.090 0.000 1.347 76 D CA -0.453 53.605 54.000 0.098 0.000 0.888 76 D CB 2.041 42.873 40.800 0.054 0.000 1.431 76 D HN 0.491 nan 8.370 nan 0.000 0.509 77 I N -1.365 119.217 120.570 0.020 0.000 2.779 77 I HA 0.300 4.470 4.170 -0.000 0.000 0.285 77 I C -1.778 174.345 176.117 0.010 0.000 1.134 77 I CA -1.190 60.119 61.300 0.015 0.000 1.398 77 I CB 0.619 38.609 38.000 -0.017 0.000 1.404 77 I HN 0.125 nan 8.210 nan 0.000 0.587 78 P HA -0.218 nan 4.420 nan 0.000 0.215 78 P C 1.278 178.575 177.300 -0.006 0.000 1.163 78 P CA 1.705 64.819 63.100 0.022 0.000 0.894 78 P CB -0.143 31.572 31.700 0.025 0.000 0.791 79 N N -1.355 117.314 118.700 -0.051 0.000 2.094 79 N HA -0.147 4.593 4.740 -0.000 0.000 0.191 79 N C 1.479 176.801 175.510 -0.313 0.000 1.023 79 N CA 1.934 54.897 53.050 -0.145 0.000 0.857 79 N CB -0.255 38.128 38.487 -0.173 0.000 1.013 79 N HN 0.114 nan 8.380 nan 0.000 0.426 80 T N 0.636 115.055 114.554 -0.225 0.000 2.809 80 T HA 0.064 4.414 4.350 -0.000 0.000 0.260 80 T C 1.984 176.607 174.700 -0.130 0.000 1.039 80 T CA 1.052 63.016 62.100 -0.228 0.000 1.141 80 T CB -0.395 68.385 68.868 -0.146 0.000 0.869 80 T HN 0.393 nan 8.240 nan 0.000 0.437 81 A N 1.827 124.607 122.820 -0.067 0.000 1.892 81 A HA -0.043 4.277 4.320 -0.000 0.000 0.218 81 A C 2.632 180.201 177.584 -0.025 0.000 1.188 81 A CA 2.260 54.273 52.037 -0.040 0.000 0.631 81 A CB -1.324 17.714 19.000 0.064 0.000 0.822 81 A HN 0.519 nan 8.150 nan 0.000 0.447 82 A N -0.804 122.048 122.820 0.053 0.000 1.859 82 A HA -0.262 4.058 4.320 -0.000 0.000 0.217 82 A C 2.008 179.692 177.584 0.166 0.000 1.198 82 A CA 2.245 54.361 52.037 0.131 0.000 0.629 82 A CB -1.089 18.037 19.000 0.210 0.000 0.830 82 A HN 0.659 nan 8.150 nan 0.000 0.446 83 H N -0.282 118.752 119.070 -0.060 0.000 2.387 83 H HA 0.071 4.627 4.556 -0.000 0.000 0.299 83 H C 2.406 177.654 175.328 -0.133 0.000 1.090 83 H CA 1.108 57.119 56.048 -0.062 0.000 1.332 83 H CB -0.638 29.092 29.762 -0.053 0.000 1.386 83 H HN 0.527 nan 8.280 nan 0.000 0.516 84 A N 0.242 122.977 122.820 -0.140 0.000 1.877 84 A HA -0.124 4.196 4.320 -0.000 0.000 0.216 84 A C 2.693 180.078 177.584 -0.332 0.000 1.186 84 A CA 1.747 53.492 52.037 -0.487 0.000 0.620 84 A CB -0.865 17.433 19.000 -1.171 0.000 0.822 84 A HN 0.256 nan 8.150 nan 0.000 0.443 85 V N -0.132 119.688 119.914 -0.156 0.000 2.358 85 V HA -0.225 3.895 4.120 -0.000 0.000 0.246 85 V C 3.077 179.132 176.094 -0.066 0.000 1.047 85 V CA 1.829 64.143 62.300 0.023 0.000 1.035 85 V CB -1.217 30.643 31.823 0.062 0.000 0.658 85 V HN 0.626 nan 8.190 nan 0.000 0.452 86 A N 0.182 122.965 122.820 -0.062 0.000 1.892 86 A HA -0.256 4.064 4.320 -0.000 0.000 0.218 86 A C 2.431 179.955 177.584 -0.100 0.000 1.188 86 A CA 2.498 54.486 52.037 -0.082 0.000 0.631 86 A CB -0.910 18.128 19.000 0.064 0.000 0.822 86 A HN 0.616 nan 8.150 nan 0.000 0.447 87 A N -0.450 122.351 122.820 -0.031 0.000 1.933 87 A HA 0.146 4.466 4.320 -0.000 0.000 0.218 87 A C 2.478 180.074 177.584 0.021 0.000 1.175 87 A CA 2.149 54.196 52.037 0.017 0.000 0.628 87 A CB -0.927 18.090 19.000 0.029 0.000 0.814 87 A HN 1.136 nan 8.150 nan 0.000 0.444 88 A N -0.351 122.474 122.820 0.008 0.000 1.930 88 A HA 0.242 4.562 4.320 -0.000 0.000 0.217 88 A C 2.452 179.994 177.584 -0.070 0.000 1.175 88 A CA 1.814 53.866 52.037 0.026 0.000 0.627 88 A CB -0.825 18.225 19.000 0.083 0.000 0.815 88 A HN 0.970 nan 8.150 nan 0.000 0.443 89 A N -0.408 122.265 122.820 -0.246 0.000 1.898 89 A HA -0.152 4.168 4.320 -0.000 0.000 0.216 89 A C 1.896 179.319 177.584 -0.269 0.000 1.181 89 A CA 1.652 53.404 52.037 -0.474 0.000 0.620 89 A CB -0.536 17.723 19.000 -1.235 0.000 0.819 89 A HN 0.438 nan 8.150 nan 0.000 0.442 90 D N -0.131 120.203 120.400 -0.111 0.000 2.149 90 D HA -0.137 4.503 4.640 -0.000 0.000 0.198 90 D C 1.816 178.176 176.300 0.100 0.000 0.990 90 D CA 0.870 54.957 54.000 0.145 0.000 0.839 90 D CB -0.180 40.720 40.800 0.167 0.000 0.948 90 D HN 0.392 nan 8.370 nan 0.000 0.460 91 L N 0.101 121.366 121.223 0.069 0.000 2.265 91 L HA -0.112 4.228 4.340 -0.000 0.000 0.215 91 L C 1.082 177.998 176.870 0.078 0.000 1.117 91 L CA 1.240 56.133 54.840 0.088 0.000 0.782 91 L CB -0.379 41.747 42.059 0.111 0.000 0.914 91 L HN 0.229 nan 8.230 nan 0.000 0.441 92 G N 0.404 109.237 108.800 0.054 0.000 2.225 92 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.264 92 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.264 92 G C 0.209 175.155 174.900 0.076 0.000 1.060 92 G CA 0.380 45.518 45.100 0.062 0.000 0.833 92 G HN 0.441 nan 8.290 nan 0.000 0.498 93 V N -3.526 116.425 119.914 0.061 0.000 3.264 93 V HA 0.741 4.861 4.120 -0.000 0.000 0.304 93 V C 1.457 177.636 176.094 0.142 0.000 1.086 93 V CA 0.280 62.646 62.300 0.110 0.000 1.090 93 V CB 1.221 33.096 31.823 0.087 0.000 1.112 93 V HN 0.637 nan 8.190 nan 0.000 0.472 94 W N 2.566 123.863 121.300 -0.005 0.000 2.481 94 W HA 0.347 5.007 4.660 -0.000 0.000 0.293 94 W C 0.712 177.185 176.519 -0.076 0.000 1.201 94 W CA 0.761 58.083 57.345 -0.037 0.000 1.328 94 W CB 0.287 29.722 29.460 -0.041 0.000 1.112 94 W HN 0.675 nan 8.180 nan 0.000 0.546 95 M N 1.004 120.455 119.600 -0.248 0.000 2.518 95 M HA 0.517 4.997 4.480 -0.000 0.000 0.300 95 M C -2.019 174.231 176.300 -0.083 0.000 1.175 95 M CA -0.833 54.167 55.300 -0.500 0.000 0.890 95 M CB 2.147 34.160 32.600 -0.978 0.000 1.710 95 M HN -0.314 nan 8.290 nan 0.000 0.453 96 V N 4.446 124.288 119.914 -0.119 0.000 2.808 96 V HA 0.649 4.769 4.120 -0.000 0.000 0.308 96 V C -1.679 174.385 176.094 -0.050 0.000 1.099 96 V CA -0.529 61.754 62.300 -0.030 0.000 0.920 96 V CB 2.397 34.196 31.823 -0.040 0.000 1.014 96 V HN 1.070 nan 8.190 nan 0.000 0.425 97 N N 5.068 123.734 118.700 -0.055 0.000 2.402 97 N HA 0.782 5.522 4.740 -0.000 0.000 0.294 97 N C -1.100 174.303 175.510 -0.179 0.000 1.203 97 N CA -0.648 52.343 53.050 -0.099 0.000 0.838 97 N CB 2.110 40.574 38.487 -0.039 0.000 1.306 97 N HN 0.431 nan 8.380 nan 0.000 0.510 98 V N -0.783 119.061 119.914 -0.117 0.000 3.141 98 V HA 0.321 4.441 4.120 -0.000 0.000 0.312 98 V C -1.118 174.910 176.094 -0.110 0.000 1.157 98 V CA -0.767 61.513 62.300 -0.035 0.000 1.041 98 V CB 1.981 33.830 31.823 0.044 0.000 1.071 98 V HN 0.804 nan 8.190 nan 0.000 0.441 99 H N 1.272 120.299 119.070 -0.071 0.000 2.562 99 H HA 0.500 5.056 4.556 -0.000 0.000 0.314 99 H C 0.934 176.148 175.328 -0.190 0.000 1.079 99 H CA 0.367 56.318 56.048 -0.162 0.000 1.349 99 H CB 1.911 31.494 29.762 -0.298 0.000 1.432 99 H HN 0.790 nan 8.280 nan 0.000 0.479 100 A N 2.387 125.186 122.820 -0.035 0.000 1.972 100 A HA -0.178 4.142 4.320 -0.000 0.000 0.219 100 A C 2.055 179.594 177.584 -0.074 0.000 1.169 100 A CA 1.729 53.733 52.037 -0.056 0.000 0.635 100 A CB -0.488 18.469 19.000 -0.072 0.000 0.810 100 A HN 0.705 nan 8.150 nan 0.000 0.446 101 S N -0.107 115.533 115.700 -0.100 0.000 2.547 101 S HA 0.030 4.500 4.470 -0.000 0.000 0.235 101 S C 1.750 176.241 174.600 -0.182 0.000 0.980 101 S CA 0.638 58.781 58.200 -0.096 0.000 0.941 101 S CB -0.544 62.635 63.200 -0.035 0.000 0.763 101 S HN 0.707 nan 8.310 nan 0.000 0.532 102 G N 1.350 109.926 108.800 -0.374 0.000 2.559 102 G HA2 0.395 4.355 3.960 -0.000 0.000 0.216 102 G HA3 0.395 4.355 3.960 -0.000 0.000 0.216 102 G C 0.796 175.705 174.900 0.015 0.000 1.126 102 G CA 0.149 45.160 45.100 -0.149 0.000 0.778 102 G HN 1.013 nan 8.290 nan 0.000 0.543 103 G N -1.696 107.099 108.800 -0.007 0.000 2.756 103 G HA2 0.252 4.212 3.960 -0.000 0.000 0.678 103 G HA3 0.252 4.212 3.960 -0.000 0.000 0.678 103 G C 0.937 175.850 174.900 0.022 0.000 1.349 103 G CA 0.158 45.271 45.100 0.022 0.000 0.847 103 G HN 1.093 nan 8.290 nan 0.000 0.548 104 A N 0.062 122.897 122.820 0.024 0.000 1.865 104 A HA -0.047 4.273 4.320 -0.000 0.000 0.217 104 A C 2.442 180.042 177.584 0.027 0.000 1.191 104 A CA 2.436 54.486 52.037 0.022 0.000 0.623 104 A CB -0.425 18.587 19.000 0.021 0.000 0.826 104 A HN 0.897 nan 8.150 nan 0.000 0.444 105 R N -1.292 119.226 120.500 0.030 0.000 2.096 105 R HA -0.076 4.264 4.340 -0.000 0.000 0.235 105 R C 2.343 178.666 176.300 0.038 0.000 1.127 105 R CA 1.601 57.720 56.100 0.032 0.000 0.968 105 R CB -0.385 29.934 30.300 0.031 0.000 0.861 105 R HN 0.692 nan 8.270 nan 0.000 0.440 106 M N 0.077 119.703 119.600 0.044 0.000 2.077 106 M HA -0.192 4.288 4.480 -0.000 0.000 0.261 106 M C 2.133 178.463 176.300 0.049 0.000 1.070 106 M CA 1.702 57.035 55.300 0.054 0.000 1.125 106 M CB 0.024 32.667 32.600 0.073 0.000 1.339 106 M HN 0.192 nan 8.290 nan 0.000 0.409 107 M N -0.505 119.117 119.600 0.037 0.000 2.065 107 M HA -0.235 4.245 4.480 -0.000 0.000 0.259 107 M C 2.011 178.330 176.300 0.032 0.000 1.069 107 M CA 2.309 57.627 55.300 0.030 0.000 1.110 107 M CB -0.646 31.964 32.600 0.016 0.000 1.328 107 M HN 0.345 nan 8.290 nan 0.000 0.405 108 T N 0.695 115.267 114.554 0.031 0.000 2.635 108 T HA -0.210 4.140 4.350 -0.000 0.000 0.267 108 T C 1.727 176.450 174.700 0.039 0.000 1.040 108 T CA 1.873 63.992 62.100 0.032 0.000 1.156 108 T CB -0.458 68.427 68.868 0.029 0.000 0.863 108 T HN 0.551 nan 8.240 nan 0.000 0.430 109 A N 1.213 124.060 122.820 0.044 0.000 1.933 109 A HA 0.181 4.501 4.320 -0.000 0.000 0.218 109 A C 2.627 180.248 177.584 0.062 0.000 1.175 109 A CA 1.862 53.932 52.037 0.055 0.000 0.628 109 A CB -1.099 17.935 19.000 0.056 0.000 0.814 109 A HN 0.525 nan 8.150 nan 0.000 0.444 110 A N 0.221 123.075 122.820 0.057 0.000 1.859 110 A HA -0.237 4.083 4.320 -0.000 0.000 0.217 110 A C 2.244 179.855 177.584 0.046 0.000 1.198 110 A CA 2.133 54.205 52.037 0.057 0.000 0.629 110 A CB -0.661 18.375 19.000 0.060 0.000 0.830 110 A HN 0.595 nan 8.150 nan 0.000 0.446 111 R N 0.031 120.553 120.500 0.037 0.000 2.097 111 R HA -0.210 4.130 4.340 -0.000 0.000 0.236 111 R C 2.000 178.328 176.300 0.046 0.000 1.135 111 R CA 2.120 58.239 56.100 0.031 0.000 0.934 111 R CB -0.470 29.846 30.300 0.027 0.000 0.846 111 R HN 0.684 nan 8.270 nan 0.000 0.431 112 E N -0.241 119.989 120.200 0.049 0.000 2.331 112 E HA -0.176 4.174 4.350 -0.000 0.000 0.199 112 E C 1.792 178.436 176.600 0.073 0.000 1.008 112 E CA 0.844 57.277 56.400 0.054 0.000 0.843 112 E CB -0.062 29.667 29.700 0.047 0.000 0.761 112 E HN 0.542 nan 8.360 nan 0.000 0.507 113 A N 0.967 123.836 122.820 0.082 0.000 1.968 113 A HA -0.060 4.260 4.320 -0.000 0.000 0.217 113 A C 2.055 179.753 177.584 0.189 0.000 1.169 113 A CA 0.665 52.769 52.037 0.111 0.000 0.638 113 A CB -0.188 18.867 19.000 0.091 0.000 0.812 113 A HN 0.159 nan 8.150 nan 0.000 0.446 114 L N -0.388 120.920 121.223 0.141 0.000 2.492 114 L HA -0.038 4.302 4.340 -0.000 0.000 0.223 114 L C 2.190 179.212 176.870 0.254 0.000 1.132 114 L CA 0.193 55.143 54.840 0.183 0.000 0.850 114 L CB -0.188 41.891 42.059 0.034 0.000 0.966 114 L HN 0.219 nan 8.230 nan 0.000 0.454 115 V N 1.170 121.179 119.914 0.157 0.000 2.282 115 V HA -0.206 3.914 4.120 -0.000 0.000 0.249 115 V C -0.180 175.969 176.094 0.092 0.000 1.057 115 V CA 2.008 64.372 62.300 0.106 0.000 1.032 115 V CB -1.530 30.330 31.823 0.061 0.000 0.645 115 V HN 0.398 nan 8.190 nan 0.000 0.447 116 P HA -0.058 nan 4.420 nan 0.000 0.234 116 P C 1.025 178.177 177.300 -0.246 0.000 1.167 116 P CA 1.030 64.058 63.100 -0.120 0.000 0.763 116 P CB -0.152 31.404 31.700 -0.240 0.000 0.835 117 F N -0.964 118.987 119.950 0.002 0.000 2.797 117 F HA 0.268 4.795 4.527 0.000 0.000 0.302 117 F C 2.039 177.843 175.800 0.007 0.000 1.130 117 F CA 0.492 58.496 58.000 0.006 0.000 1.387 117 F CB -1.019 37.986 39.000 0.008 0.000 1.107 117 F HN -0.036 nan 8.300 nan 0.000 0.577 118 G N 0.947 109.821 108.800 0.123 0.000 2.661 118 G HA2 -0.489 3.471 3.960 -0.000 0.000 0.327 118 G HA3 -0.489 3.471 3.960 -0.000 0.000 0.327 118 G C 1.226 176.182 174.900 0.093 0.000 1.320 118 G CA 0.864 46.012 45.100 0.081 0.000 0.997 118 G HN 0.230 nan 8.290 nan 0.000 0.543 119 K N 1.780 122.223 120.400 0.070 0.000 2.555 119 K HA 0.063 4.383 4.320 -0.000 0.000 0.193 119 K C 1.744 178.391 176.600 0.079 0.000 1.032 119 K CA 1.733 58.058 56.287 0.064 0.000 1.004 119 K CB -0.308 32.222 32.500 0.051 0.000 0.804 119 K HN 0.518 nan 8.250 nan 0.000 0.496 120 D N -0.325 120.141 120.400 0.110 0.000 2.355 120 D HA 0.046 4.686 4.640 -0.000 0.000 0.206 120 D C 0.267 176.638 176.300 0.119 0.000 1.010 120 D CA 0.173 54.250 54.000 0.128 0.000 0.875 120 D CB -0.142 40.757 40.800 0.166 0.000 0.966 120 D HN 0.124 nan 8.370 nan 0.000 0.512 121 A N 3.366 126.269 122.820 0.139 0.000 2.584 121 A HA 0.151 4.471 4.320 -0.000 0.000 0.239 121 A C -1.938 175.614 177.584 -0.053 0.000 1.043 121 A CA -0.488 51.569 52.037 0.032 0.000 0.756 121 A CB -0.264 18.779 19.000 0.072 0.000 0.963 121 A HN 0.005 nan 8.150 nan 0.000 0.511 122 P HA 0.235 nan 4.420 nan 0.000 0.272 122 P C -0.408 176.744 177.300 -0.247 0.000 1.240 122 P CA -0.342 62.645 63.100 -0.188 0.000 0.791 122 P CB 0.393 31.984 31.700 -0.182 0.000 0.978 123 L N 0.957 121.926 121.223 -0.424 0.000 2.499 123 L HA 0.041 4.381 4.340 -0.000 0.000 0.273 123 L C 0.760 177.424 176.870 -0.344 0.000 1.195 123 L CA -0.110 54.469 54.840 -0.435 0.000 0.882 123 L CB -0.297 41.334 42.059 -0.713 0.000 1.133 123 L HN 0.257 nan 8.230 nan 0.000 0.483 124 L N 5.899 126.977 121.223 -0.241 0.000 2.295 124 L HA 0.512 4.852 4.340 -0.000 0.000 0.281 124 L C -0.599 176.152 176.870 -0.198 0.000 1.018 124 L CA -0.010 54.724 54.840 -0.178 0.000 0.841 124 L CB 0.667 42.666 42.059 -0.100 0.000 1.218 124 L HN 0.293 nan 8.230 nan 0.000 0.424 125 I N 4.116 124.552 120.570 -0.222 0.000 2.530 125 I HA 0.668 4.838 4.170 -0.000 0.000 0.297 125 I C 0.159 176.170 176.117 -0.177 0.000 1.011 125 I CA -0.803 60.347 61.300 -0.250 0.000 1.107 125 I CB 1.611 39.410 38.000 -0.335 0.000 1.285 125 I HN 0.669 nan 8.210 nan 0.000 0.436 126 A N 6.072 128.788 122.820 -0.173 0.000 2.330 126 A HA 0.707 5.027 4.320 -0.000 0.000 0.327 126 A C -0.432 177.061 177.584 -0.152 0.000 1.155 126 A CA -0.550 51.404 52.037 -0.138 0.000 0.803 126 A CB 1.080 20.021 19.000 -0.097 0.000 1.208 126 A HN 0.419 nan 8.150 nan 0.000 0.477 127 V N 2.494 122.285 119.914 -0.205 0.000 2.715 127 V HA 0.261 4.381 4.120 -0.000 0.000 0.299 127 V C 1.493 177.516 176.094 -0.119 0.000 1.054 127 V CA 0.820 62.990 62.300 -0.217 0.000 1.077 127 V CB 0.889 32.418 31.823 -0.490 0.000 0.972 127 V HN 1.203 nan 8.190 nan 0.000 0.484 128 T N 2.029 116.540 114.554 -0.070 0.000 3.555 128 T HA 0.242 4.592 4.350 -0.000 0.000 0.201 128 T C 0.343 175.004 174.700 -0.065 0.000 0.850 128 T CA -0.017 62.038 62.100 -0.075 0.000 1.646 128 T CB 0.150 68.993 68.868 -0.041 0.000 1.774 128 T HN 0.278 nan 8.240 nan 0.000 0.447 129 V N 3.019 122.905 119.914 -0.048 0.000 2.394 129 V HA 0.443 4.563 4.120 -0.000 0.000 0.282 129 V C 0.034 176.153 176.094 0.042 0.000 1.031 129 V CA -0.945 61.367 62.300 0.020 0.000 0.881 129 V CB 1.050 32.901 31.823 0.046 0.000 0.982 129 V HN 0.458 nan 8.190 nan 0.000 0.451 130 L N 4.081 125.350 121.223 0.077 0.000 2.483 130 L HA 0.086 4.426 4.340 -0.000 0.000 0.276 130 L C 1.954 178.846 176.870 0.037 0.000 1.213 130 L CA 0.237 55.112 54.840 0.058 0.000 0.843 130 L CB 0.824 42.935 42.059 0.087 0.000 1.107 130 L HN 0.916 nan 8.230 nan 0.000 0.487 131 T N -2.901 111.663 114.554 0.017 0.000 2.897 131 T HA -0.181 4.169 4.350 -0.000 0.000 0.271 131 T C 1.619 176.328 174.700 0.015 0.000 1.084 131 T CA 1.315 63.419 62.100 0.007 0.000 1.123 131 T CB -0.315 68.553 68.868 -0.002 0.000 0.865 131 T HN 0.771 nan 8.240 nan 0.000 0.496 132 S N 0.508 116.221 115.700 0.023 0.000 2.478 132 S HA 0.265 4.735 4.470 -0.000 0.000 0.222 132 S C 0.951 175.570 174.600 0.031 0.000 1.008 132 S CA -0.281 57.933 58.200 0.023 0.000 0.928 132 S CB -0.476 62.737 63.200 0.021 0.000 0.781 132 S HN 0.358 nan 8.310 nan 0.000 0.518 133 M N 2.540 122.166 119.600 0.045 0.000 2.184 133 M HA 0.313 4.793 4.480 -0.000 0.000 0.351 133 M C -0.030 176.302 176.300 0.053 0.000 1.395 133 M CA 0.471 55.804 55.300 0.055 0.000 1.117 133 M CB 0.606 33.255 32.600 0.081 0.000 1.708 133 M HN 0.325 nan 8.290 nan 0.000 0.468 134 E N 1.055 121.281 120.200 0.043 0.000 2.267 134 E HA 0.444 4.794 4.350 -0.000 0.000 0.258 134 E C 0.780 177.404 176.600 0.041 0.000 1.074 134 E CA -0.420 56.002 56.400 0.037 0.000 0.915 134 E CB 1.166 30.881 29.700 0.025 0.000 1.186 134 E HN 0.749 nan 8.360 nan 0.000 0.439 135 A N 0.854 123.695 122.820 0.035 0.000 1.883 135 A HA -0.234 4.086 4.320 -0.000 0.000 0.217 135 A C 2.058 179.654 177.584 0.021 0.000 1.186 135 A CA 2.289 54.345 52.037 0.032 0.000 0.624 135 A CB -1.043 17.973 19.000 0.027 0.000 0.822 135 A HN 0.597 nan 8.150 nan 0.000 0.444 136 S N 1.214 116.925 115.700 0.017 0.000 2.393 136 S HA -0.299 4.171 4.470 -0.000 0.000 0.235 136 S C 1.452 176.059 174.600 0.012 0.000 1.061 136 S CA 1.708 59.915 58.200 0.012 0.000 1.129 136 S CB -0.961 62.246 63.200 0.011 0.000 1.011 136 S HN 0.660 nan 8.310 nan 0.000 0.436 137 D N 1.590 122.002 120.400 0.020 0.000 2.221 137 D HA -0.043 4.597 4.640 -0.000 0.000 0.204 137 D C 1.828 178.141 176.300 0.022 0.000 0.982 137 D CA 0.887 54.901 54.000 0.023 0.000 0.857 137 D CB -0.313 40.507 40.800 0.033 0.000 0.934 137 D HN 0.388 nan 8.370 nan 0.000 0.475 138 L N 0.323 121.559 121.223 0.021 0.000 2.307 138 L HA -0.048 4.292 4.340 -0.000 0.000 0.211 138 L C 2.386 179.239 176.870 -0.027 0.000 1.099 138 L CA 0.125 54.967 54.840 0.003 0.000 0.816 138 L CB 0.142 42.206 42.059 0.008 0.000 0.952 138 L HN -0.105 nan 8.230 nan 0.000 0.455 139 V N -1.048 118.857 119.914 -0.016 0.000 2.358 139 V HA -0.235 3.885 4.120 -0.000 0.000 0.246 139 V C 2.002 178.084 176.094 -0.019 0.000 1.047 139 V CA 1.491 63.777 62.300 -0.022 0.000 1.035 139 V CB -0.583 31.232 31.823 -0.013 0.000 0.658 139 V HN 0.365 nan 8.190 nan 0.000 0.452 140 D N 0.858 121.252 120.400 -0.009 0.000 2.170 140 D HA -0.191 4.449 4.640 -0.000 0.000 0.193 140 D C 1.975 178.269 176.300 -0.010 0.000 1.004 140 D CA 1.524 55.520 54.000 -0.007 0.000 0.860 140 D CB -0.277 40.523 40.800 -0.000 0.000 0.931 140 D HN 0.376 nan 8.370 nan 0.000 0.448 141 L N -0.766 120.449 121.223 -0.013 0.000 2.478 141 L HA 0.096 4.436 4.340 -0.000 0.000 0.223 141 L C 1.235 178.085 176.870 -0.034 0.000 1.140 141 L CA 0.511 55.341 54.840 -0.017 0.000 0.842 141 L CB -0.388 41.664 42.059 -0.012 0.000 0.953 141 L HN 0.127 nan 8.230 nan 0.000 0.452 142 G N 0.785 109.561 108.800 -0.041 0.000 2.291 142 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.271 142 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.271 142 G C -0.047 174.807 174.900 -0.077 0.000 1.099 142 G CA -0.223 44.849 45.100 -0.046 0.000 0.919 142 G HN 0.110 nan 8.290 nan 0.000 0.496 143 M N 0.832 120.368 119.600 -0.106 0.000 2.167 143 M HA 0.346 4.825 4.480 -0.000 0.000 0.333 143 M C 1.633 177.853 176.300 -0.133 0.000 1.030 143 M CA 0.241 55.432 55.300 -0.182 0.000 0.963 143 M CB 1.437 33.839 32.600 -0.330 0.000 1.589 143 M HN 0.442 nan 8.290 nan 0.000 0.431 144 T N 3.050 117.538 114.554 -0.111 0.000 3.014 144 T HA 0.191 4.541 4.350 -0.000 0.000 0.263 144 T C 0.710 175.383 174.700 -0.046 0.000 1.078 144 T CA 0.383 62.446 62.100 -0.061 0.000 1.135 144 T CB 0.008 68.853 68.868 -0.039 0.000 0.895 144 T HN 0.579 nan 8.240 nan 0.000 0.480 145 L N 3.490 124.676 121.223 -0.061 0.000 2.439 145 L HA 0.355 4.695 4.340 -0.000 0.000 0.269 145 L C 1.113 178.002 176.870 0.031 0.000 1.179 145 L CA -0.780 54.062 54.840 0.004 0.000 0.828 145 L CB 0.432 42.522 42.059 0.052 0.000 1.106 145 L HN 0.301 nan 8.230 nan 0.000 0.467 146 S N 1.710 117.450 115.700 0.067 0.000 2.572 146 S HA 0.101 4.571 4.470 -0.000 0.000 0.267 146 S C -1.761 172.929 174.600 0.150 0.000 1.361 146 S CA -0.898 57.353 58.200 0.085 0.000 1.009 146 S CB 0.532 63.779 63.200 0.078 0.000 0.888 146 S HN 0.461 nan 8.310 nan 0.000 0.553 147 P HA -0.137 nan 4.420 nan 0.000 0.214 147 P C 1.758 179.168 177.300 0.183 0.000 1.163 147 P CA 2.198 65.408 63.100 0.184 0.000 0.889 147 P CB -0.405 31.364 31.700 0.115 0.000 0.790 148 A N 0.161 123.062 122.820 0.136 0.000 1.859 148 A HA -0.276 4.044 4.320 -0.000 0.000 0.217 148 A C 2.072 179.779 177.584 0.205 0.000 1.198 148 A CA 2.506 54.627 52.037 0.140 0.000 0.629 148 A CB -1.641 17.420 19.000 0.102 0.000 0.830 148 A HN 0.132 nan 8.150 nan 0.000 0.446 149 D N -2.087 118.425 120.400 0.187 0.000 2.144 149 D HA -0.137 4.503 4.640 -0.000 0.000 0.199 149 D C 1.682 178.130 176.300 0.246 0.000 0.984 149 D CA 1.578 55.694 54.000 0.193 0.000 0.834 149 D CB -0.345 40.544 40.800 0.147 0.000 0.955 149 D HN 0.619 nan 8.370 nan 0.000 0.465 150 Y N 1.461 121.826 120.300 0.108 0.000 2.314 150 Y HA 0.133 4.683 4.550 -0.000 0.000 0.294 150 Y C 2.200 178.175 175.900 0.125 0.000 1.119 150 Y CA 0.809 58.966 58.100 0.095 0.000 1.179 150 Y CB -0.506 37.997 38.460 0.072 0.000 1.025 150 Y HN -0.080 nan 8.280 nan 0.000 0.541 151 A N 0.380 123.234 122.820 0.056 0.000 1.917 151 A HA -0.272 4.048 4.320 -0.000 0.000 0.219 151 A C 2.272 179.964 177.584 0.181 0.000 1.182 151 A CA 2.075 54.145 52.037 0.055 0.000 0.633 151 A CB -0.935 18.169 19.000 0.173 0.000 0.819 151 A HN 0.622 nan 8.150 nan 0.000 0.448 152 E N -0.514 119.867 120.200 0.303 0.000 2.077 152 E HA -0.245 4.105 4.350 -0.000 0.000 0.193 152 E C 2.287 178.917 176.600 0.051 0.000 0.989 152 E CA 1.202 57.689 56.400 0.145 0.000 0.800 152 E CB -0.164 29.661 29.700 0.208 0.000 0.746 152 E HN 0.610 nan 8.360 nan 0.000 0.452 153 R N 0.054 120.601 120.500 0.078 0.000 2.103 153 R HA -0.197 4.143 4.340 -0.000 0.000 0.242 153 R C 2.217 178.508 176.300 -0.016 0.000 1.142 153 R CA 1.415 57.550 56.100 0.059 0.000 0.960 153 R CB -0.208 30.174 30.300 0.136 0.000 0.858 153 R HN 0.182 nan 8.270 nan 0.000 0.439 154 L N 0.634 121.798 121.223 -0.099 0.000 2.072 154 L HA 0.014 4.354 4.340 -0.000 0.000 0.205 154 L C 2.543 179.341 176.870 -0.119 0.000 1.079 154 L CA 1.957 56.711 54.840 -0.143 0.000 0.752 154 L CB -1.049 40.846 42.059 -0.273 0.000 0.906 154 L HN 0.336 nan 8.230 nan 0.000 0.436 155 A N -0.471 122.251 122.820 -0.164 0.000 1.884 155 A HA -0.283 4.037 4.320 -0.000 0.000 0.219 155 A C 2.460 179.780 177.584 -0.440 0.000 1.197 155 A CA 2.409 54.223 52.037 -0.371 0.000 0.637 155 A CB -1.120 17.335 19.000 -0.909 0.000 0.827 155 A HN 0.432 nan 8.150 nan 0.000 0.450 156 A N -1.116 121.564 122.820 -0.233 0.000 1.972 156 A HA 0.013 4.333 4.320 -0.000 0.000 0.219 156 A C 2.133 179.672 177.584 -0.075 0.000 1.169 156 A CA 1.687 53.692 52.037 -0.052 0.000 0.635 156 A CB -0.540 18.521 19.000 0.102 0.000 0.810 156 A HN 0.690 nan 8.150 nan 0.000 0.446 157 L N -0.239 120.951 121.223 -0.055 0.000 2.056 157 L HA -0.101 4.239 4.340 -0.000 0.000 0.207 157 L C 2.481 179.336 176.870 -0.024 0.000 1.078 157 L CA 2.688 57.512 54.840 -0.027 0.000 0.749 157 L CB -0.872 41.179 42.059 -0.014 0.000 0.901 157 L HN 0.374 nan 8.230 nan 0.000 0.433 158 T N -0.967 113.571 114.554 -0.027 0.000 2.674 158 T HA -0.279 4.071 4.350 -0.000 0.000 0.265 158 T C 1.701 176.444 174.700 0.071 0.000 1.039 158 T CA 1.729 63.848 62.100 0.032 0.000 1.150 158 T CB -0.264 68.648 68.868 0.074 0.000 0.864 158 T HN 0.498 nan 8.240 nan 0.000 0.427 159 Q N 1.351 121.146 119.800 -0.009 0.000 2.045 159 Q HA -0.204 4.136 4.340 -0.000 0.000 0.206 159 Q C 2.275 178.247 176.000 -0.046 0.000 0.991 159 Q CA 1.963 57.694 55.803 -0.120 0.000 0.851 159 Q CB -0.212 28.194 28.738 -0.553 0.000 0.911 159 Q HN 0.465 nan 8.270 nan 0.000 0.418 160 K N -0.645 119.723 120.400 -0.054 0.000 2.160 160 K HA -0.182 4.138 4.320 -0.000 0.000 0.206 160 K C 1.528 178.128 176.600 -0.001 0.000 1.047 160 K CA 1.595 57.868 56.287 -0.023 0.000 0.930 160 K CB -0.215 32.274 32.500 -0.018 0.000 0.720 160 K HN 0.381 nan 8.250 nan 0.000 0.450 161 C N -0.230 119.076 119.300 0.010 0.000 2.618 161 C HA 0.261 4.721 4.460 -0.000 0.000 0.264 161 C C 1.310 176.316 174.990 0.027 0.000 1.334 161 C CA 0.353 59.382 59.018 0.018 0.000 1.731 161 C CB -0.701 27.050 27.740 0.018 0.000 1.852 161 C HN 0.817 nan 8.230 nan 0.000 0.566 162 G N 0.361 109.184 108.800 0.039 0.000 2.131 162 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.223 162 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.223 162 G C 0.021 174.953 174.900 0.054 0.000 0.990 162 G CA -0.302 44.825 45.100 0.045 0.000 0.671 162 G HN 0.436 nan 8.290 nan 0.000 0.521 163 L N 0.065 121.329 121.223 0.068 0.000 2.468 163 L HA 0.345 4.685 4.340 -0.000 0.000 0.254 163 L C 1.071 177.960 176.870 0.031 0.000 1.171 163 L CA -0.282 54.574 54.840 0.027 0.000 0.809 163 L CB 0.300 42.357 42.059 -0.004 0.000 1.155 163 L HN -0.024 nan 8.230 nan 0.000 0.473 164 D N 0.087 120.437 120.400 -0.083 0.000 2.348 164 D HA 0.189 4.829 4.640 -0.000 0.000 0.211 164 D C 0.742 176.856 176.300 -0.310 0.000 0.998 164 D CA 0.518 54.445 54.000 -0.121 0.000 0.873 164 D CB 0.944 41.653 40.800 -0.152 0.000 0.925 164 D HN 0.704 nan 8.370 nan 0.000 0.524 165 G N -0.881 107.589 108.800 -0.550 0.000 2.321 165 G HA2 0.357 4.317 3.960 -0.000 0.000 0.296 165 G HA3 0.357 4.317 3.960 -0.000 0.000 0.296 165 G C -2.024 172.372 174.900 -0.840 0.000 1.287 165 G CA -0.507 43.957 45.100 -1.060 0.000 0.846 165 G HN -0.003 nan 8.290 nan 0.000 0.508 166 V N -0.585 118.902 119.914 -0.711 0.000 2.925 166 V HA 0.654 4.774 4.120 -0.000 0.000 0.311 166 V C -0.197 175.776 176.094 -0.201 0.000 1.104 166 V CA -0.689 61.403 62.300 -0.348 0.000 0.954 166 V CB 2.141 33.814 31.823 -0.249 0.000 1.022 166 V HN 0.834 nan 8.190 nan 0.000 0.427 167 V N 4.356 124.193 119.914 -0.129 0.000 2.530 167 V HA 0.510 4.630 4.120 -0.000 0.000 0.282 167 V C 0.171 176.240 176.094 -0.042 0.000 1.048 167 V CA -0.120 62.136 62.300 -0.075 0.000 0.997 167 V CB 0.811 32.611 31.823 -0.039 0.000 0.987 167 V HN 1.113 nan 8.190 nan 0.000 0.477 168 C N 2.752 122.026 119.300 -0.044 0.000 3.170 168 C HA 0.794 5.254 4.460 -0.000 0.000 0.319 168 C C 0.210 175.133 174.990 -0.112 0.000 1.260 168 C CA -0.548 58.416 59.018 -0.091 0.000 1.374 168 C CB 1.177 28.833 27.740 -0.141 0.000 1.739 168 C HN 1.024 nan 8.230 nan 0.000 0.479 169 S N 2.017 117.631 115.700 -0.144 0.000 2.573 169 S HA 0.446 4.916 4.470 -0.000 0.000 0.277 169 S C 1.373 175.900 174.600 -0.121 0.000 1.346 169 S CA 0.491 58.625 58.200 -0.109 0.000 1.034 169 S CB 0.927 64.066 63.200 -0.103 0.000 0.879 169 S HN 2.326 nan 8.310 nan 0.000 0.528 170 A N 2.480 125.258 122.820 -0.071 0.000 1.940 170 A HA -0.184 4.136 4.320 -0.000 0.000 0.219 170 A C 2.328 179.870 177.584 -0.071 0.000 1.176 170 A CA 1.880 53.884 52.037 -0.056 0.000 0.631 170 A CB -1.210 17.772 19.000 -0.029 0.000 0.814 170 A HN 1.060 nan 8.150 nan 0.000 0.446 171 Q N -1.021 118.733 119.800 -0.075 0.000 2.364 171 Q HA -0.162 4.178 4.340 -0.000 0.000 0.209 171 Q C 0.974 176.906 176.000 -0.113 0.000 0.977 171 Q CA 1.864 57.625 55.803 -0.070 0.000 0.885 171 Q CB -0.144 28.562 28.738 -0.053 0.000 0.941 171 Q HN 0.598 nan 8.270 nan 0.000 0.464 172 E N -0.491 119.577 120.200 -0.220 0.000 2.526 172 E HA 0.254 4.604 4.350 -0.000 0.000 0.208 172 E C 1.356 177.749 176.600 -0.345 0.000 0.997 172 E CA 0.528 56.688 56.400 -0.400 0.000 0.961 172 E CB 0.517 29.682 29.700 -0.891 0.000 1.030 172 E HN 0.466 nan 8.360 nan 0.000 0.483 173 A N 0.247 122.965 122.820 -0.169 0.000 1.877 173 A HA -0.144 4.176 4.320 -0.000 0.000 0.216 173 A C 2.217 179.839 177.584 0.064 0.000 1.186 173 A CA 1.336 53.345 52.037 -0.046 0.000 0.620 173 A CB -0.654 18.329 19.000 -0.028 0.000 0.822 173 A HN 0.152 nan 8.150 nan 0.000 0.443 174 V N 0.150 120.091 119.914 0.045 0.000 2.220 174 V HA -0.287 3.833 4.120 -0.000 0.000 0.246 174 V C 2.707 178.876 176.094 0.124 0.000 1.049 174 V CA 2.487 64.830 62.300 0.071 0.000 1.003 174 V CB -0.768 31.078 31.823 0.040 0.000 0.634 174 V HN 0.733 nan 8.190 nan 0.000 0.444 175 R N -0.770 119.818 120.500 0.146 0.000 2.127 175 R HA -0.165 4.175 4.340 -0.000 0.000 0.238 175 R C 2.233 178.741 176.300 0.347 0.000 1.134 175 R CA 1.875 58.097 56.100 0.203 0.000 0.975 175 R CB -0.411 30.021 30.300 0.220 0.000 0.865 175 R HN 0.521 nan 8.270 nan 0.000 0.447 176 F N 0.277 120.323 119.950 0.160 0.000 2.206 176 F HA -0.112 4.415 4.527 0.000 0.000 0.298 176 F C 2.356 178.371 175.800 0.359 0.000 1.090 176 F CA 0.598 58.817 58.000 0.366 0.000 1.323 176 F CB 0.039 39.261 39.000 0.370 0.000 1.028 176 F HN 0.019 nan 8.300 nan 0.000 0.492 177 K N 0.776 121.413 120.400 0.394 0.000 2.002 177 K HA -0.191 4.129 4.320 -0.000 0.000 0.209 177 K C 1.918 178.600 176.600 0.137 0.000 1.048 177 K CA 1.533 57.968 56.287 0.246 0.000 0.930 177 K CB -0.385 32.212 32.500 0.161 0.000 0.714 177 K HN 0.236 nan 8.250 nan 0.000 0.438 178 Q N -0.531 119.322 119.800 0.088 0.000 2.112 178 Q HA -0.164 4.176 4.340 -0.000 0.000 0.206 178 Q C 1.994 177.947 176.000 -0.078 0.000 0.987 178 Q CA 1.723 57.533 55.803 0.012 0.000 0.858 178 Q CB -0.141 28.602 28.738 0.008 0.000 0.905 178 Q HN 0.112 nan 8.270 nan 0.000 0.420 179 V N -0.589 119.222 119.914 -0.172 0.000 2.446 179 V HA -0.123 3.997 4.120 -0.000 0.000 0.244 179 V C 1.371 177.084 176.094 -0.636 0.000 1.039 179 V CA 1.433 63.432 62.300 -0.501 0.000 1.045 179 V CB -0.222 31.106 31.823 -0.824 0.000 0.681 179 V HN 0.248 nan 8.190 nan 0.000 0.459 180 F N 0.046 119.937 119.950 -0.098 0.000 2.731 180 F HA 0.568 5.095 4.527 -0.000 0.000 0.298 180 F C 1.486 177.243 175.800 -0.072 0.000 1.106 180 F CA 0.538 58.421 58.000 -0.195 0.000 1.329 180 F CB -0.193 38.609 39.000 -0.330 0.000 1.100 180 F HN 0.267 nan 8.300 nan 0.000 0.592 181 G N 0.665 109.544 108.800 0.131 0.000 2.681 181 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.220 181 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.220 181 G C 0.373 175.373 174.900 0.167 0.000 1.353 181 G CA -0.009 45.157 45.100 0.109 0.000 0.872 181 G HN 0.140 nan 8.290 nan 0.000 0.557 182 Q N -0.601 119.270 119.800 0.118 0.000 2.378 182 Q HA 0.150 4.490 4.340 -0.000 0.000 0.216 182 Q C 1.777 177.837 176.000 0.100 0.000 0.892 182 Q CA 0.951 56.812 55.803 0.097 0.000 0.931 182 Q CB 0.510 29.281 28.738 0.054 0.000 1.086 182 Q HN 0.512 nan 8.270 nan 0.000 0.528 183 E N 0.484 120.758 120.200 0.122 0.000 2.478 183 E HA 0.095 4.445 4.350 -0.000 0.000 0.194 183 E C -0.701 175.999 176.600 0.167 0.000 1.045 183 E CA -0.294 56.173 56.400 0.112 0.000 0.868 183 E CB -0.045 29.711 29.700 0.093 0.000 0.885 183 E HN 0.160 nan 8.360 nan 0.000 0.505 184 F N 1.967 121.931 119.950 0.024 0.000 2.464 184 F HA 0.165 4.692 4.527 -0.000 0.000 0.353 184 F C 0.170 175.974 175.800 0.007 0.000 1.191 184 F CA -0.961 57.045 58.000 0.009 0.000 1.147 184 F CB 0.212 39.235 39.000 0.038 0.000 1.294 184 F HN -0.390 nan 8.300 nan 0.000 0.583 185 K N 5.218 125.487 120.400 -0.217 0.000 2.448 185 K HA 0.193 4.513 4.320 -0.000 0.000 0.278 185 K C -0.578 175.880 176.600 -0.236 0.000 1.009 185 K CA 0.243 56.434 56.287 -0.161 0.000 0.995 185 K CB 0.430 32.888 32.500 -0.071 0.000 0.917 185 K HN 0.609 nan 8.250 nan 0.000 0.481 186 L N 3.661 124.824 121.223 -0.100 0.000 2.277 186 L HA 0.297 4.637 4.340 -0.000 0.000 0.284 186 L C -0.737 176.118 176.870 -0.024 0.000 1.028 186 L CA -1.027 53.782 54.840 -0.050 0.000 0.835 186 L CB 1.190 43.267 42.059 0.030 0.000 1.215 186 L HN 0.226 nan 8.230 nan 0.000 0.425 187 V N 2.744 122.631 119.914 -0.046 0.000 2.364 187 V HA 0.386 4.505 4.120 -0.000 0.000 0.272 187 V C 0.412 176.511 176.094 0.008 0.000 1.036 187 V CA -0.238 62.059 62.300 -0.006 0.000 0.880 187 V CB 1.653 33.403 31.823 -0.123 0.000 0.991 187 V HN 0.817 nan 8.190 nan 0.000 0.460 188 T N 5.492 120.069 114.554 0.039 0.000 2.881 188 T HA 0.713 5.063 4.350 -0.000 0.000 0.290 188 T C -3.010 171.719 174.700 0.048 0.000 1.000 188 T CA -2.028 60.086 62.100 0.024 0.000 0.978 188 T CB 2.833 71.699 68.868 -0.003 0.000 0.997 188 T HN 0.416 nan 8.240 nan 0.000 0.443 189 P HA 0.583 nan 4.420 nan 0.000 0.284 189 P C 0.763 178.076 177.300 0.023 0.000 1.287 189 P CA 0.270 63.397 63.100 0.044 0.000 0.824 189 P CB 0.548 32.271 31.700 0.038 0.000 1.180 190 G N -0.513 108.299 108.800 0.019 0.000 2.176 190 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.252 190 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.252 190 G C -0.041 174.865 174.900 0.010 0.000 1.024 190 G CA -0.401 44.704 45.100 0.009 0.000 0.755 190 G HN 0.406 nan 8.290 nan 0.000 0.507 191 I N -0.036 120.546 120.570 0.020 0.000 2.474 191 I HA 0.466 4.636 4.170 -0.000 0.000 0.287 191 I C 0.927 177.055 176.117 0.018 0.000 1.048 191 I CA -0.076 61.236 61.300 0.021 0.000 1.383 191 I CB 1.179 39.198 38.000 0.032 0.000 1.412 191 I HN 0.174 nan 8.210 nan 0.000 0.531 192 R N 7.264 127.773 120.500 0.014 0.000 2.510 192 R HA 0.302 4.642 4.340 -0.000 0.000 0.294 192 R C -1.747 174.562 176.300 0.014 0.000 1.056 192 R CA -1.270 54.838 56.100 0.013 0.000 0.918 192 R CB 2.520 32.824 30.300 0.007 0.000 1.187 192 R HN 0.282 nan 8.270 nan 0.000 0.437 193 P HA -0.256 nan 4.420 nan 0.000 0.216 193 P C -0.102 177.205 177.300 0.013 0.000 1.154 193 P CA 1.533 64.644 63.100 0.017 0.000 0.865 193 P CB 0.367 32.080 31.700 0.021 0.000 0.789 205 M N 2.965 122.564 119.600 -0.001 0.000 2.245 205 M HA 0.539 5.019 4.480 -0.000 0.000 0.292 205 M C 0.567 176.870 176.300 0.006 0.000 1.176 205 M CA -0.332 54.969 55.300 0.001 0.000 1.035 205 M CB 1.368 33.968 32.600 0.001 0.000 1.440 205 M HN 0.613 nan 8.290 nan 0.000 0.494 206 T N -2.773 111.785 114.554 0.007 0.000 2.927 206 T HA 0.393 4.743 4.350 -0.000 0.000 0.281 206 T C -2.326 172.382 174.700 0.013 0.000 0.998 206 T CA -1.885 60.221 62.100 0.010 0.000 1.019 206 T CB 1.069 69.942 68.868 0.009 0.000 1.061 206 T HN 0.317 nan 8.240 nan 0.000 0.518 207 P HA -0.118 nan 4.420 nan 0.000 0.216 207 P C 1.102 178.409 177.300 0.013 0.000 1.150 207 P CA 1.199 64.310 63.100 0.019 0.000 0.843 207 P CB 0.095 31.808 31.700 0.023 0.000 0.787 208 E N -0.469 119.737 120.200 0.011 0.000 2.015 208 E HA -0.172 4.178 4.350 -0.000 0.000 0.191 208 E C 2.215 178.819 176.600 0.006 0.000 0.991 208 E CA 1.142 57.547 56.400 0.008 0.000 0.802 208 E CB -0.917 28.788 29.700 0.008 0.000 0.759 208 E HN 0.354 nan 8.360 nan 0.000 0.447 209 Q N 0.313 120.116 119.800 0.006 0.000 2.152 209 Q HA -0.189 4.151 4.340 -0.000 0.000 0.206 209 Q C 2.262 178.264 176.000 0.004 0.000 0.985 209 Q CA 1.444 57.250 55.803 0.005 0.000 0.863 209 Q CB -0.328 28.413 28.738 0.004 0.000 0.904 209 Q HN 0.298 nan 8.270 nan 0.000 0.422 210 A N 1.043 123.866 122.820 0.005 0.000 1.902 210 A HA -0.182 4.138 4.320 -0.000 0.000 0.217 210 A C 2.093 179.677 177.584 0.000 0.000 1.181 210 A CA 1.218 53.257 52.037 0.004 0.000 0.623 210 A CB -0.673 18.332 19.000 0.008 0.000 0.818 210 A HN 0.340 nan 8.150 nan 0.000 0.443 211 L N -0.022 121.201 121.223 -0.000 0.000 1.989 211 L HA -0.178 4.162 4.340 -0.000 0.000 0.211 211 L C 2.688 179.557 176.870 -0.003 0.000 1.071 211 L CA 2.730 57.566 54.840 -0.006 0.000 0.749 211 L CB -0.741 41.316 42.059 -0.004 0.000 0.890 211 L HN 0.384 nan 8.230 nan 0.000 0.431 212 S N -0.753 114.948 115.700 0.002 0.000 2.359 212 S HA -0.226 4.244 4.470 -0.000 0.000 0.224 212 S C 2.105 176.711 174.600 0.008 0.000 1.035 212 S CA 1.362 59.564 58.200 0.004 0.000 1.018 212 S CB -0.608 62.596 63.200 0.005 0.000 0.876 212 S HN 0.638 nan 8.310 nan 0.000 0.448 213 A N -0.220 122.606 122.820 0.009 0.000 2.125 213 A HA 0.345 4.665 4.320 -0.000 0.000 0.219 213 A C 1.845 179.444 177.584 0.025 0.000 1.156 213 A CA 1.468 53.514 52.037 0.016 0.000 0.671 213 A CB -1.140 17.867 19.000 0.012 0.000 0.794 213 A HN 1.553 nan 8.150 nan 0.000 0.459 214 G N -1.968 106.841 108.800 0.015 0.000 2.184 214 G HA2 -0.061 3.899 3.960 -0.000 0.000 0.206 214 G HA3 -0.061 3.899 3.960 -0.000 0.000 0.206 214 G C 0.426 175.327 174.900 0.001 0.000 0.995 214 G CA 0.376 45.485 45.100 0.014 0.000 0.651 214 G HN 1.721 nan 8.290 nan 0.000 0.511 215 V N 0.086 119.996 119.914 -0.006 0.000 2.655 215 V HA 0.530 4.650 4.120 -0.000 0.000 0.300 215 V C 1.206 177.251 176.094 -0.081 0.000 1.044 215 V CA 1.419 63.705 62.300 -0.023 0.000 1.095 215 V CB 1.005 32.823 31.823 -0.007 0.000 0.952 215 V HN 0.256 nan 8.190 nan 0.000 0.485 216 D N 3.504 123.811 120.400 -0.154 0.000 2.162 216 D HA 0.122 4.762 4.640 -0.000 0.000 0.205 216 D C -0.543 175.438 176.300 -0.532 0.000 0.964 216 D CA 1.676 55.435 54.000 -0.402 0.000 0.847 216 D CB 0.033 40.501 40.800 -0.554 0.000 0.988 216 D HN 0.727 nan 8.370 nan 0.000 0.480 217 Y N 0.139 120.452 120.300 0.021 0.000 2.373 217 Y HA 0.401 4.951 4.550 -0.000 0.000 0.336 217 Y C -0.496 175.426 175.900 0.037 0.000 0.979 217 Y CA -1.184 56.947 58.100 0.052 0.000 1.080 217 Y CB 1.343 39.856 38.460 0.088 0.000 1.190 217 Y HN -0.254 nan 8.280 nan 0.000 0.446 218 M N 3.499 123.210 119.600 0.186 0.000 2.125 218 M HA 0.602 5.082 4.480 -0.000 0.000 0.321 218 M C -1.442 174.937 176.300 0.131 0.000 0.983 218 M CA -1.025 54.346 55.300 0.118 0.000 0.934 218 M CB 1.388 34.031 32.600 0.072 0.000 1.542 218 M HN 0.230 nan 8.290 nan 0.000 0.424 219 V N 5.527 125.517 119.914 0.126 0.000 2.432 219 V HA 0.456 4.576 4.120 -0.000 0.000 0.271 219 V C 0.210 176.354 176.094 0.082 0.000 1.046 219 V CA -0.253 62.124 62.300 0.129 0.000 0.945 219 V CB 0.807 32.723 31.823 0.155 0.000 0.992 219 V HN 0.757 nan 8.190 nan 0.000 0.471 220 I N 3.842 124.458 120.570 0.076 0.000 2.465 220 I HA 0.637 4.807 4.170 -0.000 0.000 0.291 220 I C 0.775 176.908 176.117 0.027 0.000 1.014 220 I CA -0.215 61.115 61.300 0.050 0.000 1.093 220 I CB 1.862 39.897 38.000 0.060 0.000 1.267 220 I HN 0.684 nan 8.210 nan 0.000 0.431 221 G N 4.498 113.293 108.800 -0.009 0.000 2.887 221 G HA2 0.207 4.167 3.960 -0.000 0.000 0.210 221 G HA3 0.207 4.167 3.960 -0.000 0.000 0.210 221 G C 1.072 175.915 174.900 -0.094 0.000 1.964 221 G CA -0.203 44.861 45.100 -0.061 0.000 0.738 221 G HN 0.527 nan 8.290 nan 0.000 0.790 222 R N 1.023 121.460 120.500 -0.106 0.000 2.159 222 R HA -0.154 4.186 4.340 -0.000 0.000 0.252 222 R C -0.082 176.180 176.300 -0.062 0.000 1.144 222 R CA 2.460 58.497 56.100 -0.106 0.000 0.961 222 R CB -1.273 28.978 30.300 -0.082 0.000 0.877 222 R HN 0.267 nan 8.270 nan 0.000 0.444 223 P HA -0.230 nan 4.420 nan 0.000 0.219 223 P C 1.372 178.681 177.300 0.016 0.000 1.161 223 P CA 1.519 64.617 63.100 -0.002 0.000 0.909 223 P CB 0.023 31.728 31.700 0.009 0.000 0.793 224 V N -0.836 119.091 119.914 0.022 0.000 2.300 224 V HA -0.166 3.954 4.120 -0.000 0.000 0.241 224 V C 2.564 178.688 176.094 0.051 0.000 1.034 224 V CA 2.512 64.861 62.300 0.081 0.000 1.021 224 V CB -2.023 29.887 31.823 0.145 0.000 0.662 224 V HN 0.226 nan 8.190 nan 0.000 0.458 225 T N -1.430 113.034 114.554 -0.151 0.000 2.803 225 T HA -0.282 4.068 4.350 -0.000 0.000 0.269 225 T C 1.561 176.161 174.700 -0.167 0.000 1.052 225 T CA 1.569 63.413 62.100 -0.426 0.000 1.136 225 T CB -0.327 68.177 68.868 -0.606 0.000 0.864 225 T HN 0.511 nan 8.240 nan 0.000 0.467 226 Q N 1.061 120.806 119.800 -0.091 0.000 2.280 226 Q HA 0.247 4.587 4.340 -0.000 0.000 0.201 226 Q C 0.658 176.665 176.000 0.012 0.000 0.890 226 Q CA -0.282 55.496 55.803 -0.041 0.000 0.947 226 Q CB 0.410 29.116 28.738 -0.054 0.000 1.081 226 Q HN 0.544 nan 8.270 nan 0.000 0.502 227 S N 0.668 116.395 115.700 0.044 0.000 2.528 227 S HA 0.161 4.631 4.470 -0.000 0.000 0.277 227 S C -0.015 174.633 174.600 0.080 0.000 1.297 227 S CA -0.697 57.541 58.200 0.063 0.000 1.052 227 S CB 1.155 64.403 63.200 0.081 0.000 0.917 227 S HN 0.186 nan 8.310 nan 0.000 0.492 228 V N 4.369 124.318 119.914 0.058 0.000 2.439 228 V HA 0.321 4.441 4.120 -0.000 0.000 0.271 228 V C 0.042 176.170 176.094 0.057 0.000 1.040 228 V CA 0.176 62.510 62.300 0.057 0.000 1.002 228 V CB -0.221 31.626 31.823 0.040 0.000 1.000 228 V HN 1.108 nan 8.190 nan 0.000 0.477 229 D N 5.748 126.187 120.400 0.065 0.000 3.026 229 D HA -0.102 4.538 4.640 -0.000 0.000 0.248 229 D C -1.480 174.866 176.300 0.076 0.000 1.100 229 D CA 0.802 54.837 54.000 0.058 0.000 0.855 229 D CB -0.045 40.777 40.800 0.038 0.000 1.011 229 D HN 0.614 nan 8.370 nan 0.000 0.423 230 P HA -0.112 nan 4.420 nan 0.000 0.221 230 P C 1.338 178.704 177.300 0.110 0.000 1.150 230 P CA 1.461 64.659 63.100 0.163 0.000 0.800 230 P CB 0.079 31.991 31.700 0.353 0.000 0.787 231 A N 0.851 123.707 122.820 0.060 0.000 1.933 231 A HA -0.215 4.105 4.320 -0.000 0.000 0.218 231 A C 2.503 180.106 177.584 0.031 0.000 1.175 231 A CA 1.621 53.673 52.037 0.026 0.000 0.628 231 A CB -1.447 17.549 19.000 -0.006 0.000 0.814 231 A HN 0.234 nan 8.150 nan 0.000 0.444 232 Q N -0.128 119.692 119.800 0.033 0.000 2.050 232 Q HA -0.181 4.159 4.340 -0.000 0.000 0.202 232 Q C 1.900 177.922 176.000 0.037 0.000 0.980 232 Q CA 2.373 58.193 55.803 0.029 0.000 0.840 232 Q CB -0.723 28.031 28.738 0.026 0.000 0.898 232 Q HN 0.541 nan 8.270 nan 0.000 0.424 233 T N 2.374 116.958 114.554 0.050 0.000 2.624 233 T HA -0.213 4.137 4.350 -0.000 0.000 0.268 233 T C 1.893 176.627 174.700 0.057 0.000 1.041 233 T CA 1.597 63.730 62.100 0.056 0.000 1.159 233 T CB -0.466 68.447 68.868 0.075 0.000 0.863 233 T HN 0.174 nan 8.240 nan 0.000 0.434 234 L N 2.085 123.349 121.223 0.068 0.000 1.956 234 L HA -0.129 4.211 4.340 -0.000 0.000 0.216 234 L C 2.568 179.464 176.870 0.043 0.000 1.073 234 L CA 1.924 56.803 54.840 0.064 0.000 0.762 234 L CB -0.864 41.235 42.059 0.068 0.000 0.889 234 L HN 0.194 nan 8.230 nan 0.000 0.433 235 K N 0.001 120.420 120.400 0.032 0.000 2.089 235 K HA -0.236 4.084 4.320 -0.000 0.000 0.210 235 K C 1.752 178.364 176.600 0.020 0.000 1.048 235 K CA 2.099 58.398 56.287 0.021 0.000 0.926 235 K CB -0.575 31.934 32.500 0.015 0.000 0.714 235 K HN 0.384 nan 8.250 nan 0.000 0.448 236 A N 1.770 124.604 122.820 0.024 0.000 1.930 236 A HA -0.035 4.285 4.320 -0.000 0.000 0.217 236 A C 2.343 179.940 177.584 0.022 0.000 1.175 236 A CA 1.180 53.230 52.037 0.021 0.000 0.627 236 A CB -0.293 18.720 19.000 0.022 0.000 0.815 236 A HN 0.336 nan 8.150 nan 0.000 0.443 237 I N 0.960 121.547 120.570 0.028 0.000 2.142 237 I HA -0.267 3.903 4.170 -0.000 0.000 0.240 237 I C 1.821 177.952 176.117 0.024 0.000 1.078 237 I CA 2.059 63.376 61.300 0.029 0.000 1.343 237 I CB -1.496 36.527 38.000 0.039 0.000 1.046 237 I HN 0.416 nan 8.210 nan 0.000 0.405 238 N N 1.850 120.564 118.700 0.023 0.000 2.300 238 N HA -0.025 4.715 4.740 -0.000 0.000 0.179 238 N C 1.884 177.400 175.510 0.011 0.000 1.016 238 N CA 1.170 54.230 53.050 0.017 0.000 0.876 238 N CB -0.550 37.946 38.487 0.015 0.000 0.979 238 N HN 0.313 nan 8.380 nan 0.000 0.432 239 A N 0.987 123.814 122.820 0.011 0.000 1.865 239 A HA -0.208 4.112 4.320 -0.000 0.000 0.217 239 A C 2.337 179.926 177.584 0.008 0.000 1.191 239 A CA 2.169 54.211 52.037 0.008 0.000 0.623 239 A CB -1.311 17.693 19.000 0.007 0.000 0.826 239 A HN 0.393 nan 8.150 nan 0.000 0.444 240 S N -0.266 115.440 115.700 0.010 0.000 2.407 240 S HA -0.160 4.310 4.470 -0.000 0.000 0.235 240 S C 1.694 176.299 174.600 0.008 0.000 1.036 240 S CA 1.755 59.961 58.200 0.010 0.000 1.013 240 S CB -0.579 62.629 63.200 0.012 0.000 0.820 240 S HN 0.457 nan 8.310 nan 0.000 0.476 241 L N 0.380 121.608 121.223 0.009 0.000 2.558 241 L HA 0.187 4.527 4.340 -0.000 0.000 0.225 241 L C 2.693 179.565 176.870 0.003 0.000 1.128 241 L CA 0.374 55.217 54.840 0.007 0.000 0.868 241 L CB -0.335 41.729 42.059 0.008 0.000 1.006 241 L HN 0.342 nan 8.230 nan 0.000 0.454 242 Q N 0.154 119.956 119.800 0.004 0.000 2.084 242 Q HA -0.075 4.265 4.340 -0.000 0.000 0.202 242 Q C 1.150 177.151 176.000 0.001 0.000 0.978 242 Q CA 1.361 57.164 55.803 0.002 0.000 0.844 242 Q CB 0.294 29.033 28.738 0.001 0.000 0.898 242 Q HN 0.302 nan 8.270 nan 0.000 0.426 243 R N 0.000 120.501 120.500 0.002 0.000 2.786 243 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 243 R CA 0.000 56.101 56.100 0.002 0.000 0.921 243 R CB 0.000 30.301 30.300 0.002 0.000 0.687 243 R HN 0.000 nan 8.270 nan 0.000 0.535