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 1zp9_1_A DATA FIRST_RESID 3 DATA SEQUENCE DLKKIESYLD KLRIKEKDGE ERKIYAEVLD GRTLKTLYKL SAKGYITAXG DATA SEQUENCE GVISTGKEAN VFYADGVFDG KPVAXAVKIY RIXXXXXXXX DEYLYGDERF DATA SEQUENCE DXXXXXPKEK VFIWTEKEFR NLERAKEAGV SVPQPYTYXK NVLLXEFIGE DATA SEQUENCE DELPAPTLVE LGRELKELDV EGIFNDVVEN VKRLYQEAEL VHADLSEYNI DATA SEQUENCE XYIDKVYFID XGQAVTLRHP XAESYLERDV RNIIRFFSKY GVKADFEEXL DATA SEQUENCE KEVKGE 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 3 D HA 0.000 nan 4.640 nan 0.000 0.175 3 D C 0.000 176.323 176.300 0.039 0.000 2.045 3 D CA 0.000 54.023 54.000 0.038 0.000 0.868 3 D CB 0.000 40.827 40.800 0.045 0.000 0.688 4 L N 0.466 121.705 121.223 0.028 0.000 2.083 4 L HA 0.398 4.736 4.340 -0.003 0.000 0.209 4 L C 3.127 180.004 176.870 0.013 0.000 1.083 4 L CA 3.558 58.413 54.840 0.024 0.000 0.752 4 L CB -2.089 39.981 42.059 0.018 0.000 0.899 4 L HN 0.939 nan 8.230 nan 0.000 0.433 5 K N 0.225 120.626 120.400 0.001 0.000 2.057 5 K HA -0.119 4.200 4.320 -0.003 0.000 0.207 5 K C 2.634 179.211 176.600 -0.039 0.000 1.049 5 K CA 2.903 59.178 56.287 -0.020 0.000 0.931 5 K CB -1.497 30.989 32.500 -0.024 0.000 0.714 5 K HN 0.887 nan 8.250 nan 0.000 0.440 6 K N 0.894 121.284 120.400 -0.018 0.000 2.032 6 K HA 0.012 4.330 4.320 -0.003 0.000 0.209 6 K C 2.344 178.968 176.600 0.039 0.000 1.048 6 K CA 1.667 57.943 56.287 -0.018 0.000 0.927 6 K CB -0.794 31.745 32.500 0.066 0.000 0.712 6 K HN 0.529 nan 8.250 nan 0.000 0.441 7 I N 0.749 121.366 120.570 0.079 0.000 2.113 7 I HA -0.261 3.907 4.170 -0.003 0.000 0.238 7 I C 2.693 178.841 176.117 0.052 0.000 1.070 7 I CA 1.299 62.663 61.300 0.105 0.000 1.332 7 I CB -0.182 37.867 38.000 0.081 0.000 1.044 7 I HN 0.360 nan 8.210 nan 0.000 0.402 8 E N 0.302 120.507 120.200 0.007 0.000 2.097 8 E HA -0.245 4.103 4.350 -0.003 0.000 0.196 8 E C 2.286 178.845 176.600 -0.068 0.000 1.000 8 E CA 1.619 58.004 56.400 -0.024 0.000 0.804 8 E CB -0.525 29.160 29.700 -0.025 0.000 0.740 8 E HN 0.373 nan 8.360 nan 0.000 0.454 9 S N -0.482 115.148 115.700 -0.116 0.000 2.356 9 S HA -0.152 4.316 4.470 -0.003 0.000 0.223 9 S C 2.006 176.448 174.600 -0.264 0.000 1.032 9 S CA 0.978 59.049 58.200 -0.215 0.000 1.005 9 S CB -0.303 62.711 63.200 -0.309 0.000 0.867 9 S HN 0.327 nan 8.310 nan 0.000 0.449 10 Y N 1.373 121.578 120.300 -0.158 0.000 2.242 10 Y HA 0.018 4.567 4.550 -0.003 0.000 0.291 10 Y C 2.218 177.986 175.900 -0.221 0.000 1.137 10 Y CA 0.984 58.944 58.100 -0.233 0.000 1.181 10 Y CB -0.148 38.216 38.460 -0.160 0.000 0.989 10 Y HN 0.223 nan 8.280 nan 0.000 0.527 11 L N -0.396 120.820 121.223 -0.012 0.000 2.083 11 L HA -0.255 4.083 4.340 -0.003 0.000 0.209 11 L C 1.894 178.695 176.870 -0.115 0.000 1.083 11 L CA 1.157 55.944 54.840 -0.088 0.000 0.752 11 L CB -0.508 41.505 42.059 -0.077 0.000 0.899 11 L HN 0.263 nan 8.230 nan 0.000 0.433 12 D N 0.449 120.784 120.400 -0.108 0.000 2.092 12 D HA -0.191 4.447 4.640 -0.003 0.000 0.193 12 D C 2.180 178.406 176.300 -0.124 0.000 0.994 12 D CA 1.364 55.299 54.000 -0.109 0.000 0.828 12 D CB -0.071 40.666 40.800 -0.105 0.000 0.963 12 D HN 0.266 nan 8.370 nan 0.000 0.450 13 K N 0.158 120.442 120.400 -0.194 0.000 2.147 13 K HA -0.027 4.291 4.320 -0.003 0.000 0.205 13 K C 2.148 178.664 176.600 -0.140 0.000 1.049 13 K CA 0.477 56.609 56.287 -0.259 0.000 0.936 13 K CB -0.062 32.029 32.500 -0.681 0.000 0.722 13 K HN 0.138 nan 8.250 nan 0.000 0.446 14 L N 0.209 121.356 121.223 -0.128 0.000 2.552 14 L HA 0.029 4.367 4.340 -0.003 0.000 0.227 14 L C -0.002 176.830 176.870 -0.064 0.000 1.146 14 L CA 0.245 55.058 54.840 -0.046 0.000 0.858 14 L CB -0.129 41.879 42.059 -0.085 0.000 0.969 14 L HN 0.178 nan 8.230 nan 0.000 0.451 15 R N -0.437 120.017 120.500 -0.077 0.000 3.532 15 R HA -0.151 4.187 4.340 -0.003 0.000 0.284 15 R C -0.492 175.745 176.300 -0.104 0.000 1.140 15 R CA 0.394 56.454 56.100 -0.067 0.000 0.768 15 R CB -2.356 27.927 30.300 -0.029 0.000 1.252 15 R HN 0.209 nan 8.270 nan 0.000 0.454 16 I N 1.422 121.894 120.570 -0.163 0.000 2.287 16 I HA 0.121 4.290 4.170 -0.003 0.000 0.290 16 I C 0.621 176.661 176.117 -0.128 0.000 1.069 16 I CA -0.067 61.101 61.300 -0.220 0.000 1.237 16 I CB 0.672 38.395 38.000 -0.462 0.000 1.418 16 I HN 0.048 nan 8.210 nan 0.000 0.481 17 K N 5.044 125.396 120.400 -0.079 0.000 2.087 17 K HA 0.273 4.591 4.320 -0.003 0.000 0.255 17 K C 0.810 177.394 176.600 -0.026 0.000 0.988 17 K CA -0.835 55.425 56.287 -0.046 0.000 0.915 17 K CB 1.372 33.853 32.500 -0.031 0.000 1.043 17 K HN 0.377 nan 8.250 nan 0.000 0.457 18 E N 1.765 121.955 120.200 -0.017 0.000 2.097 18 E HA -0.247 4.101 4.350 -0.003 0.000 0.196 18 E C 1.502 178.105 176.600 0.004 0.000 1.000 18 E CA 1.761 58.159 56.400 -0.003 0.000 0.804 18 E CB -0.044 29.654 29.700 -0.004 0.000 0.740 18 E HN 0.538 nan 8.360 nan 0.000 0.454 19 K N 0.782 121.182 120.400 0.000 0.000 2.439 19 K HA -0.045 4.273 4.320 -0.003 0.000 0.197 19 K C 0.430 177.036 176.600 0.010 0.000 1.041 19 K CA 0.873 57.163 56.287 0.005 0.000 0.970 19 K CB 0.115 32.616 32.500 0.001 0.000 0.773 19 K HN -0.168 nan 8.250 nan 0.000 0.479 20 D N 2.297 122.703 120.400 0.011 0.000 2.977 20 D HA 0.114 4.752 4.640 -0.003 0.000 0.241 20 D C 0.985 177.310 176.300 0.041 0.000 1.206 20 D CA 0.863 54.876 54.000 0.022 0.000 0.902 20 D CB -0.124 40.684 40.800 0.013 0.000 1.131 20 D HN 0.489 nan 8.370 nan 0.000 0.447 21 G N 1.860 110.680 108.800 0.035 0.000 2.550 21 G HA2 -0.382 3.576 3.960 -0.003 0.000 0.277 21 G HA3 -0.382 3.576 3.960 -0.003 0.000 0.277 21 G C 0.747 175.678 174.900 0.052 0.000 1.190 21 G CA 0.044 45.169 45.100 0.041 0.000 0.971 21 G HN 0.350 nan 8.290 nan 0.000 0.559 22 E N 1.222 121.461 120.200 0.065 0.000 2.489 22 E HA 0.279 4.628 4.350 -0.003 0.000 0.193 22 E C 2.029 178.698 176.600 0.115 0.000 1.057 22 E CA 0.930 57.375 56.400 0.075 0.000 0.866 22 E CB 0.106 29.846 29.700 0.066 0.000 0.916 22 E HN 0.684 nan 8.360 nan 0.000 0.500 23 E N 1.032 121.318 120.200 0.143 0.000 2.049 23 E HA -0.256 4.092 4.350 -0.003 0.000 0.198 23 E C 2.022 178.792 176.600 0.282 0.000 1.007 23 E CA 1.256 57.810 56.400 0.256 0.000 0.809 23 E CB -0.075 29.781 29.700 0.260 0.000 0.749 23 E HN 0.128 nan 8.360 nan 0.000 0.450 24 R N 1.133 121.712 120.500 0.131 0.000 2.091 24 R HA -0.178 4.160 4.340 -0.003 0.000 0.238 24 R C 1.974 178.351 176.300 0.127 0.000 1.136 24 R CA 1.663 57.812 56.100 0.081 0.000 0.959 24 R CB 0.043 30.351 30.300 0.013 0.000 0.856 24 R HN 0.022 nan 8.270 nan 0.000 0.437 25 K N -0.031 120.435 120.400 0.111 0.000 2.097 25 K HA -0.077 4.241 4.320 -0.003 0.000 0.205 25 K C 2.080 178.756 176.600 0.126 0.000 1.050 25 K CA 1.476 57.821 56.287 0.097 0.000 0.938 25 K CB -0.059 32.484 32.500 0.071 0.000 0.718 25 K HN 0.217 nan 8.250 nan 0.000 0.442 26 I N -0.248 120.420 120.570 0.163 0.000 2.163 26 I HA -0.277 3.892 4.170 -0.003 0.000 0.240 26 I C 1.909 178.152 176.117 0.210 0.000 1.081 26 I CA 1.292 62.687 61.300 0.159 0.000 1.353 26 I CB -0.388 37.697 38.000 0.142 0.000 1.054 26 I HN 0.081 nan 8.210 nan 0.000 0.407 27 Y N 1.069 121.454 120.300 0.142 0.000 2.102 27 Y HA -0.341 4.207 4.550 -0.003 0.000 0.280 27 Y C 2.669 178.604 175.900 0.057 0.000 1.178 27 Y CA 1.861 60.015 58.100 0.090 0.000 1.146 27 Y CB -0.756 37.687 38.460 -0.029 0.000 0.968 27 Y HN 0.162 nan 8.280 nan 0.000 0.504 28 A N -0.798 122.147 122.820 0.207 0.000 2.015 28 A HA -0.188 4.130 4.320 -0.003 0.000 0.219 28 A C 2.041 179.685 177.584 0.100 0.000 1.163 28 A CA 1.889 54.001 52.037 0.125 0.000 0.646 28 A CB -0.457 18.595 19.000 0.087 0.000 0.806 28 A HN 0.444 nan 8.150 nan 0.000 0.448 29 E N -0.319 119.942 120.200 0.101 0.000 2.102 29 E HA -0.062 4.286 4.350 -0.003 0.000 0.190 29 E C 1.907 178.552 176.600 0.075 0.000 0.971 29 E CA 1.375 57.820 56.400 0.074 0.000 0.821 29 E CB -0.141 29.596 29.700 0.061 0.000 0.777 29 E HN 0.445 nan 8.360 nan 0.000 0.460 30 V N -0.791 119.178 119.914 0.093 0.000 2.719 30 V HA 0.177 4.296 4.120 -0.003 0.000 0.252 30 V C 1.091 177.246 176.094 0.100 0.000 1.065 30 V CA 0.447 62.799 62.300 0.088 0.000 1.086 30 V CB -0.452 31.422 31.823 0.085 0.000 0.700 30 V HN 0.024 nan 8.190 nan 0.000 0.467 31 L N 1.439 122.729 121.223 0.111 0.000 2.365 31 L HA 0.598 4.936 4.340 -0.003 0.000 0.267 31 L C -0.443 176.475 176.870 0.080 0.000 1.033 31 L CA -0.787 54.109 54.840 0.094 0.000 0.802 31 L CB 1.364 43.467 42.059 0.074 0.000 1.267 31 L HN 0.387 nan 8.230 nan 0.000 0.457 32 D N -0.865 119.578 120.400 0.071 0.000 2.497 32 D HA 0.278 4.916 4.640 -0.003 0.000 0.243 32 D C 0.802 177.143 176.300 0.068 0.000 1.039 32 D CA -0.467 53.575 54.000 0.069 0.000 1.052 32 D CB 1.057 41.895 40.800 0.065 0.000 1.344 32 D HN 0.505 nan 8.370 nan 0.000 0.553 33 G N -0.231 108.622 108.800 0.089 0.000 2.469 33 G HA2 -0.339 3.619 3.960 -0.003 0.000 0.219 33 G HA3 -0.339 3.619 3.960 -0.003 0.000 0.219 33 G C 1.381 176.316 174.900 0.058 0.000 1.150 33 G CA 1.381 46.560 45.100 0.130 0.000 0.763 33 G HN 0.679 nan 8.290 nan 0.000 0.561 34 R N -0.553 119.980 120.500 0.054 0.000 2.090 34 R HA 0.050 4.389 4.340 -0.003 0.000 0.228 34 R C 2.303 178.591 176.300 -0.021 0.000 1.110 34 R CA 1.704 57.821 56.100 0.028 0.000 0.973 34 R CB -1.208 29.138 30.300 0.076 0.000 0.869 34 R HN 0.158 nan 8.270 nan 0.000 0.440 35 T N 2.243 116.805 114.554 0.012 0.000 2.635 35 T HA -0.111 4.238 4.350 -0.003 0.000 0.267 35 T C 1.872 176.514 174.700 -0.096 0.000 1.040 35 T CA 1.842 63.943 62.100 0.000 0.000 1.156 35 T CB -0.252 68.642 68.868 0.043 0.000 0.863 35 T HN 0.146 nan 8.240 nan 0.000 0.430 36 L N 0.595 121.726 121.223 -0.154 0.000 2.131 36 L HA -0.063 4.275 4.340 -0.003 0.000 0.210 36 L C 2.587 179.087 176.870 -0.617 0.000 1.092 36 L CA 1.204 55.878 54.840 -0.277 0.000 0.759 36 L CB -0.451 41.513 42.059 -0.158 0.000 0.903 36 L HN 0.208 nan 8.230 nan 0.000 0.435 37 K N 0.144 120.045 120.400 -0.832 0.000 2.032 37 K HA -0.221 4.097 4.320 -0.003 0.000 0.209 37 K C 2.206 178.652 176.600 -0.256 0.000 1.048 37 K CA 2.134 57.984 56.287 -0.729 0.000 0.927 37 K CB -0.186 32.108 32.500 -0.342 0.000 0.712 37 K HN 0.443 nan 8.250 nan 0.000 0.441 38 T N -0.180 114.273 114.554 -0.168 0.000 2.746 38 T HA -0.159 4.189 4.350 -0.003 0.000 0.267 38 T C 1.996 176.653 174.700 -0.072 0.000 1.039 38 T CA 1.456 63.497 62.100 -0.098 0.000 1.142 38 T CB -0.558 68.262 68.868 -0.080 0.000 0.866 38 T HN 0.194 nan 8.240 nan 0.000 0.444 39 L N -0.839 120.340 121.223 -0.072 0.000 2.042 39 L HA -0.052 4.286 4.340 -0.003 0.000 0.210 39 L C 2.702 179.596 176.870 0.041 0.000 1.076 39 L CA 1.719 56.547 54.840 -0.021 0.000 0.749 39 L CB -0.689 41.352 42.059 -0.030 0.000 0.893 39 L HN 0.223 nan 8.230 nan 0.000 0.432 40 Y N 0.702 120.921 120.300 -0.135 0.000 2.314 40 Y HA -0.210 4.338 4.550 -0.003 0.000 0.293 40 Y C 2.615 178.499 175.900 -0.028 0.000 1.129 40 Y CA 1.333 59.398 58.100 -0.059 0.000 1.201 40 Y CB -0.110 38.342 38.460 -0.014 0.000 0.999 40 Y HN 0.029 nan 8.280 nan 0.000 0.541 41 K N -0.010 120.370 120.400 -0.032 0.000 2.097 41 K HA -0.125 4.193 4.320 -0.003 0.000 0.205 41 K C 1.941 178.504 176.600 -0.062 0.000 1.050 41 K CA 1.317 57.554 56.287 -0.084 0.000 0.938 41 K CB -0.270 32.198 32.500 -0.054 0.000 0.718 41 K HN 0.377 nan 8.250 nan 0.000 0.442 42 L N 0.652 121.864 121.223 -0.019 0.000 2.131 42 L HA -0.166 4.172 4.340 -0.003 0.000 0.210 42 L C 2.362 179.266 176.870 0.058 0.000 1.092 42 L CA 1.059 55.929 54.840 0.050 0.000 0.759 42 L CB -0.286 41.792 42.059 0.032 0.000 0.903 42 L HN 0.149 nan 8.230 nan 0.000 0.435 43 S N 0.185 115.883 115.700 -0.004 0.000 2.345 43 S HA -0.147 4.321 4.470 -0.003 0.000 0.220 43 S C 2.280 176.818 174.600 -0.104 0.000 1.031 43 S CA 1.082 59.264 58.200 -0.029 0.000 0.996 43 S CB -0.441 62.757 63.200 -0.005 0.000 0.882 43 S HN 0.477 nan 8.310 nan 0.000 0.445 44 A N 2.236 124.924 122.820 -0.219 0.000 1.917 44 A HA -0.195 4.123 4.320 -0.003 0.000 0.219 44 A C 1.962 179.468 177.584 -0.129 0.000 1.182 44 A CA 1.586 53.490 52.037 -0.221 0.000 0.633 44 A CB -0.511 18.312 19.000 -0.295 0.000 0.819 44 A HN 0.455 nan 8.150 nan 0.000 0.448 45 K N -1.696 118.653 120.400 -0.085 0.000 2.504 45 K HA 0.113 4.431 4.320 -0.003 0.000 0.195 45 K C 1.225 177.742 176.600 -0.138 0.000 1.036 45 K CA 0.654 56.896 56.287 -0.074 0.000 0.984 45 K CB -0.141 32.366 32.500 0.012 0.000 0.788 45 K HN 0.796 nan 8.250 nan 0.000 0.488 46 G N 0.585 109.321 108.800 -0.108 0.000 2.176 46 G HA2 -0.299 3.659 3.960 -0.003 0.000 0.232 46 G HA3 -0.299 3.659 3.960 -0.003 0.000 0.232 46 G C 0.635 175.452 174.900 -0.138 0.000 0.986 46 G CA 0.081 45.096 45.100 -0.142 0.000 0.643 46 G HN 0.237 nan 8.290 nan 0.000 0.522 47 Y N 0.361 120.642 120.300 -0.031 0.000 2.163 47 Y HA 0.311 4.859 4.550 -0.003 0.000 0.288 47 Y C 2.007 177.897 175.900 -0.017 0.000 1.136 47 Y CA 1.369 59.464 58.100 -0.009 0.000 1.147 47 Y CB 0.088 38.556 38.460 0.013 0.000 0.987 47 Y HN 0.326 nan 8.280 nan 0.000 0.509 48 I N 0.255 120.909 120.570 0.140 0.000 2.336 48 I HA 0.086 4.254 4.170 -0.003 0.000 0.292 48 I C 0.774 176.910 176.117 0.031 0.000 0.991 48 I CA -0.057 61.282 61.300 0.066 0.000 1.227 48 I CB 1.719 39.754 38.000 0.059 0.000 1.366 48 I HN 0.058 nan 8.210 nan 0.000 0.466 49 T N 4.304 118.868 114.554 0.017 0.000 2.983 49 T HA 0.319 4.667 4.350 -0.003 0.000 0.250 49 T C 0.560 175.274 174.700 0.023 0.000 1.037 49 T CA 0.383 62.490 62.100 0.013 0.000 1.142 49 T CB 0.356 69.230 68.868 0.010 0.000 0.876 49 T HN 0.718 nan 8.240 nan 0.000 0.455 53 G N -1.011 107.969 108.800 0.300 0.000 2.606 53 G HA2 0.499 4.458 3.960 -0.003 0.000 0.252 53 G HA3 0.499 4.458 3.960 -0.003 0.000 0.252 53 G C -0.120 174.982 174.900 0.338 0.000 1.206 53 G CA 0.011 45.272 45.100 0.268 0.000 0.861 53 G HN 0.963 nan 8.290 nan 0.000 0.561 54 V N 1.336 121.402 119.914 0.254 0.000 2.488 54 V HA 0.143 4.262 4.120 -0.003 0.000 0.277 54 V C 0.989 177.069 176.094 -0.024 0.000 1.046 54 V CA 0.084 62.425 62.300 0.069 0.000 0.986 54 V CB 1.149 32.989 31.823 0.027 0.000 0.989 54 V HN 0.666 nan 8.190 nan 0.000 0.475 55 I N 2.661 123.150 120.570 -0.134 0.000 3.039 55 I HA 0.152 4.320 4.170 -0.003 0.000 0.270 55 I C 0.910 176.958 176.117 -0.116 0.000 1.150 55 I CA 0.776 62.047 61.300 -0.048 0.000 1.448 55 I CB 0.665 38.693 38.000 0.047 0.000 1.197 55 I HN 0.639 nan 8.210 nan 0.000 0.450 56 S N 0.036 115.590 115.700 -0.243 0.000 2.533 56 S HA 0.463 4.931 4.470 -0.003 0.000 0.271 56 S C -0.698 173.735 174.600 -0.278 0.000 1.143 56 S CA -0.557 57.523 58.200 -0.199 0.000 0.891 56 S CB 1.459 64.575 63.200 -0.141 0.000 1.105 56 S HN 0.212 nan 8.310 nan 0.000 0.468 57 T N 1.442 115.886 114.554 -0.183 0.000 2.812 57 T HA 0.824 5.172 4.350 -0.003 0.000 0.282 57 T C 0.272 174.912 174.700 -0.101 0.000 0.990 57 T CA -0.456 61.546 62.100 -0.163 0.000 0.960 57 T CB 1.185 69.982 68.868 -0.119 0.000 0.948 57 T HN 0.880 nan 8.240 nan 0.000 0.438 58 G N 1.269 110.013 108.800 -0.094 0.000 3.042 58 G HA2 0.487 4.446 3.960 -0.003 0.000 0.278 58 G HA3 0.487 4.446 3.960 -0.003 0.000 0.278 58 G C 0.289 175.162 174.900 -0.044 0.000 1.371 58 G CA -1.029 44.034 45.100 -0.063 0.000 1.009 58 G HN 0.614 nan 8.290 nan 0.000 0.523 59 K N -0.695 119.683 120.400 -0.036 0.000 2.155 59 K HA 0.022 4.340 4.320 -0.003 0.000 0.203 59 K C 1.880 178.467 176.600 -0.023 0.000 1.052 59 K CA 1.163 57.431 56.287 -0.031 0.000 0.948 59 K CB 0.211 32.688 32.500 -0.038 0.000 0.728 59 K HN 0.538 nan 8.250 nan 0.000 0.448 60 E N -0.630 119.566 120.200 -0.007 0.000 2.330 60 E HA 0.137 4.486 4.350 -0.003 0.000 0.200 60 E C -0.148 176.509 176.600 0.096 0.000 0.922 60 E CA -0.095 56.334 56.400 0.047 0.000 0.935 60 E CB 1.003 30.749 29.700 0.076 0.000 0.917 60 E HN 0.109 nan 8.360 nan 0.000 0.491 61 A N 0.970 123.775 122.820 -0.024 0.000 2.556 61 A HA 0.645 4.963 4.320 -0.003 0.000 0.294 61 A C -1.455 176.026 177.584 -0.172 0.000 1.091 61 A CA -0.748 51.181 52.037 -0.181 0.000 0.704 61 A CB 1.234 19.992 19.000 -0.403 0.000 1.300 61 A HN 0.065 nan 8.150 nan 0.000 0.406 62 N N -0.747 117.832 118.700 -0.201 0.000 2.238 62 N HA 0.636 5.375 4.740 -0.003 0.000 0.302 62 N C -1.424 173.816 175.510 -0.450 0.000 1.072 62 N CA -0.605 52.245 53.050 -0.333 0.000 0.792 62 N CB 2.545 40.882 38.487 -0.250 0.000 1.425 62 N HN 0.374 nan 8.380 nan 0.000 0.478 63 V N 1.921 121.436 119.914 -0.665 0.000 2.588 63 V HA 0.590 4.708 4.120 -0.003 0.000 0.304 63 V C -1.147 174.538 176.094 -0.682 0.000 1.042 63 V CA -0.657 61.373 62.300 -0.451 0.000 0.877 63 V CB 0.737 32.433 31.823 -0.212 0.000 0.996 63 V HN 0.542 nan 8.190 nan 0.000 0.425 64 F N 2.272 122.217 119.950 -0.009 0.000 2.588 64 F HA 0.558 5.083 4.527 -0.003 0.000 0.314 64 F C -0.407 175.454 175.800 0.102 0.000 1.069 64 F CA -0.945 57.070 58.000 0.026 0.000 0.931 64 F CB 1.634 40.625 39.000 -0.015 0.000 1.260 64 F HN 0.504 nan 8.300 nan 0.000 0.465 65 Y N 1.734 122.147 120.300 0.189 0.000 2.336 65 Y HA 0.644 5.192 4.550 -0.003 0.000 0.331 65 Y C -0.465 175.474 175.900 0.066 0.000 1.211 65 Y CA -0.559 57.543 58.100 0.003 0.000 1.346 65 Y CB 0.663 39.001 38.460 -0.203 0.000 1.271 65 Y HN 0.708 nan 8.280 nan 0.000 0.538 66 A N 4.860 127.165 122.820 -0.859 0.000 2.549 66 A HA 0.413 4.731 4.320 -0.003 0.000 0.297 66 A C -1.653 175.460 177.584 -0.784 0.000 1.061 66 A CA -1.003 50.701 52.037 -0.555 0.000 0.690 66 A CB 1.091 19.998 19.000 -0.155 0.000 1.287 66 A HN 0.724 nan 8.150 nan 0.000 0.402 67 D N 0.657 120.888 120.400 -0.280 0.000 2.256 67 D HA 0.544 5.182 4.640 -0.003 0.000 0.250 67 D C 0.381 176.643 176.300 -0.064 0.000 1.093 67 D CA 0.727 54.658 54.000 -0.114 0.000 0.882 67 D CB 1.921 42.745 40.800 0.040 0.000 1.185 67 D HN 0.841 nan 8.370 nan 0.000 0.437 68 G N -0.192 108.585 108.800 -0.038 0.000 2.782 68 G HA2 0.555 4.514 3.960 -0.003 0.000 0.304 68 G HA3 0.555 4.514 3.960 -0.003 0.000 0.304 68 G C -1.540 173.358 174.900 -0.003 0.000 1.315 68 G CA -0.411 44.688 45.100 -0.000 0.000 0.791 68 G HN 0.342 nan 8.290 nan 0.000 0.519 69 V N 0.134 120.052 119.914 0.007 0.000 2.686 69 V HA 0.701 4.819 4.120 -0.003 0.000 0.306 69 V C -1.637 174.466 176.094 0.014 0.000 1.065 69 V CA -0.546 61.738 62.300 -0.026 0.000 0.894 69 V CB 1.711 33.492 31.823 -0.071 0.000 1.004 69 V HN 0.759 nan 8.190 nan 0.000 0.424 70 F N 3.692 123.515 119.950 -0.211 0.000 2.561 70 F HA 0.618 5.144 4.527 -0.003 0.000 0.313 70 F C 0.157 175.882 175.800 -0.126 0.000 1.126 70 F CA -0.572 57.301 58.000 -0.212 0.000 0.918 70 F CB 1.717 40.368 39.000 -0.581 0.000 1.199 70 F HN 0.708 nan 8.300 nan 0.000 0.444 71 D N 4.354 124.242 120.400 -0.853 0.000 2.723 71 D HA -0.138 4.501 4.640 -0.003 0.000 0.236 71 D C 1.017 177.141 176.300 -0.294 0.000 1.138 71 D CA 2.112 55.718 54.000 -0.656 0.000 0.676 71 D CB -1.065 39.287 40.800 -0.747 0.000 1.069 71 D HN 1.552 nan 8.370 nan 0.000 0.430 72 G N -0.188 108.472 108.800 -0.234 0.000 2.184 72 G HA2 -0.345 3.613 3.960 -0.003 0.000 0.264 72 G HA3 -0.345 3.613 3.960 -0.003 0.000 0.264 72 G C 0.222 175.066 174.900 -0.093 0.000 0.975 72 G CA 1.162 46.177 45.100 -0.143 0.000 0.642 72 G HN 0.974 nan 8.290 nan 0.000 0.536 73 K N -0.408 119.945 120.400 -0.077 0.000 2.426 73 K HA 0.753 5.071 4.320 -0.003 0.000 0.251 73 K C -3.287 173.306 176.600 -0.011 0.000 0.941 73 K CA -2.442 53.828 56.287 -0.029 0.000 0.808 73 K CB 2.480 34.980 32.500 -0.001 0.000 1.265 73 K HN -0.033 nan 8.250 nan 0.000 0.432 74 P HA -0.017 nan 4.420 nan 0.000 0.264 74 P C -0.948 176.373 177.300 0.036 0.000 1.193 74 P CA -0.438 62.670 63.100 0.012 0.000 0.763 74 P CB 0.747 32.459 31.700 0.020 0.000 0.810 75 V N -0.013 119.919 119.914 0.030 0.000 3.078 75 V HA 0.915 5.033 4.120 -0.003 0.000 0.311 75 V C -0.283 175.856 176.094 0.075 0.000 1.138 75 V CA -1.375 60.967 62.300 0.069 0.000 1.007 75 V CB 1.619 33.458 31.823 0.026 0.000 1.045 75 V HN 0.557 nan 8.190 nan 0.000 0.432 79 V N 3.029 123.024 119.914 0.135 0.000 2.328 79 V HA 0.481 4.599 4.120 -0.003 0.000 0.278 79 V C 0.271 176.453 176.094 0.146 0.000 1.021 79 V CA -0.330 62.059 62.300 0.147 0.000 0.838 79 V CB 1.290 33.231 31.823 0.196 0.000 0.999 79 V HN 0.829 nan 8.190 nan 0.000 0.447 80 K N 5.756 126.196 120.400 0.066 0.000 2.206 80 K HA 0.715 5.033 4.320 -0.003 0.000 0.264 80 K C -1.178 175.403 176.600 -0.032 0.000 0.967 80 K CA -0.567 55.699 56.287 -0.036 0.000 0.844 80 K CB 1.224 33.654 32.500 -0.117 0.000 1.099 80 K HN 0.645 nan 8.250 nan 0.000 0.441 81 I N 4.796 125.326 120.570 -0.067 0.000 2.439 81 I HA 0.216 4.385 4.170 -0.003 0.000 0.285 81 I C -1.054 175.015 176.117 -0.081 0.000 1.021 81 I CA -1.052 60.261 61.300 0.021 0.000 1.091 81 I CB 1.145 39.245 38.000 0.167 0.000 1.242 81 I HN 0.559 nan 8.210 nan 0.000 0.439 82 Y N 5.174 125.554 120.300 0.134 0.000 2.316 82 Y HA 0.330 4.878 4.550 -0.003 0.000 0.331 82 Y C 0.861 176.804 175.900 0.072 0.000 1.083 82 Y CA -0.317 57.843 58.100 0.101 0.000 1.206 82 Y CB 0.717 39.258 38.460 0.136 0.000 1.195 82 Y HN 0.389 nan 8.280 nan 0.000 0.497 83 R N 3.743 124.349 120.500 0.176 0.000 2.623 83 R HA 0.244 4.582 4.340 -0.003 0.000 0.271 83 R C -0.405 175.932 176.300 0.061 0.000 1.043 83 R CA 0.093 56.250 56.100 0.095 0.000 1.083 83 R CB 0.324 30.652 30.300 0.048 0.000 0.974 83 R HN 0.620 nan 8.270 nan 0.000 0.436 94 E N 0.448 120.652 120.200 0.006 0.000 2.209 94 E HA -0.229 4.120 4.350 -0.003 0.000 0.196 94 E C 0.888 177.480 176.600 -0.014 0.000 0.993 94 E CA 1.272 57.638 56.400 -0.056 0.000 0.819 94 E CB -0.345 29.224 29.700 -0.217 0.000 0.745 94 E HN 0.458 nan 8.360 nan 0.000 0.477 95 Y N 0.054 120.483 120.300 0.215 0.000 2.466 95 Y HA 0.254 4.802 4.550 -0.003 0.000 0.272 95 Y C 1.672 177.701 175.900 0.215 0.000 1.169 95 Y CA 0.164 58.368 58.100 0.173 0.000 1.285 95 Y CB 0.327 38.899 38.460 0.186 0.000 1.078 95 Y HN 0.044 nan 8.280 nan 0.000 0.523 96 L N -2.009 119.431 121.223 0.362 0.000 2.453 96 L HA 0.158 4.496 4.340 -0.003 0.000 0.190 96 L C 1.418 178.439 176.870 0.251 0.000 1.093 96 L CA 0.121 55.126 54.840 0.274 0.000 0.834 96 L CB -0.556 41.638 42.059 0.225 0.000 1.090 96 L HN 0.179 nan 8.230 nan 0.000 0.489 97 Y N 0.432 120.854 120.300 0.203 0.000 2.712 97 Y HA 0.336 4.885 4.550 -0.003 0.000 0.333 97 Y C 1.426 177.435 175.900 0.183 0.000 1.225 97 Y CA 0.058 58.250 58.100 0.153 0.000 1.499 97 Y CB -0.552 37.965 38.460 0.095 0.000 1.288 97 Y HN 0.436 nan 8.280 nan 0.000 0.575 98 G N 0.684 109.524 108.800 0.067 0.000 2.268 98 G HA2 -0.236 3.723 3.960 -0.003 0.000 0.240 98 G HA3 -0.236 3.723 3.960 -0.003 0.000 0.240 98 G C 0.080 175.034 174.900 0.090 0.000 1.010 98 G CA 0.300 45.324 45.100 -0.125 0.000 0.618 98 G HN 1.051 nan 8.290 nan 0.000 0.516 99 D N 1.790 122.377 120.400 0.311 0.000 2.441 99 D HA 0.549 5.187 4.640 -0.003 0.000 0.221 99 D C 1.451 177.872 176.300 0.202 0.000 1.156 99 D CA 0.798 54.981 54.000 0.305 0.000 0.896 99 D CB 0.692 41.707 40.800 0.359 0.000 1.028 99 D HN 0.560 nan 8.370 nan 0.000 0.509 100 E N 3.735 123.998 120.200 0.104 0.000 2.338 100 E HA -0.159 4.190 4.350 -0.003 0.000 0.197 100 E C 1.846 178.439 176.600 -0.012 0.000 1.007 100 E CA 0.673 57.100 56.400 0.045 0.000 0.849 100 E CB -0.405 29.302 29.700 0.012 0.000 0.774 100 E HN 0.515 nan 8.360 nan 0.000 0.506 101 R N -1.413 119.044 120.500 -0.072 0.000 2.139 101 R HA -0.032 4.307 4.340 -0.003 0.000 0.243 101 R C -0.155 175.824 176.300 -0.534 0.000 1.145 101 R CA 0.949 56.844 56.100 -0.341 0.000 0.976 101 R CB -0.231 29.766 30.300 -0.505 0.000 0.866 101 R HN 0.432 nan 8.270 nan 0.000 0.449 102 F N 0.661 120.632 119.950 0.037 0.000 2.361 102 F HA 0.241 4.767 4.527 -0.003 0.000 0.364 102 F C 0.871 176.698 175.800 0.046 0.000 1.117 102 F CA -0.737 57.289 58.000 0.043 0.000 1.071 102 F CB 0.678 39.707 39.000 0.049 0.000 1.188 102 F HN 0.017 nan 8.300 nan 0.000 0.464 110 K N 0.067 120.338 120.400 -0.216 0.000 2.001 110 K HA -0.097 4.221 4.320 -0.003 0.000 0.208 110 K C 2.126 178.360 176.600 -0.610 0.000 1.048 110 K CA 2.014 58.062 56.287 -0.397 0.000 0.932 110 K CB -0.013 32.325 32.500 -0.270 0.000 0.715 110 K HN 0.634 nan 8.250 nan 0.000 0.437 111 E N 0.093 120.117 120.200 -0.293 0.000 2.077 111 E HA -0.193 4.155 4.350 -0.003 0.000 0.193 111 E C 2.057 178.585 176.600 -0.119 0.000 0.989 111 E CA 0.921 57.241 56.400 -0.133 0.000 0.800 111 E CB 0.006 29.720 29.700 0.023 0.000 0.746 111 E HN 0.022 nan 8.360 nan 0.000 0.452 112 K N 0.676 120.998 120.400 -0.130 0.000 2.127 112 K HA -0.164 4.155 4.320 -0.003 0.000 0.208 112 K C 2.121 178.647 176.600 -0.124 0.000 1.047 112 K CA 1.184 57.409 56.287 -0.103 0.000 0.927 112 K CB -0.722 31.707 32.500 -0.119 0.000 0.716 112 K HN 0.091 nan 8.250 nan 0.000 0.450 113 V N 0.013 119.786 119.914 -0.234 0.000 2.453 113 V HA -0.071 4.048 4.120 -0.003 0.000 0.247 113 V C 2.142 178.255 176.094 0.032 0.000 1.048 113 V CA 1.776 63.969 62.300 -0.178 0.000 1.049 113 V CB -0.664 31.022 31.823 -0.229 0.000 0.672 113 V HN 0.384 nan 8.190 nan 0.000 0.457 114 F N -0.374 119.603 119.950 0.045 0.000 2.186 114 F HA -0.083 4.443 4.527 -0.003 0.000 0.299 114 F C 2.241 178.060 175.800 0.032 0.000 1.090 114 F CA 0.478 58.522 58.000 0.073 0.000 1.307 114 F CB -0.993 38.059 39.000 0.087 0.000 1.019 114 F HN 0.099 nan 8.300 nan 0.000 0.489 115 I N -0.948 119.704 120.570 0.136 0.000 2.202 115 I HA -0.325 3.843 4.170 -0.003 0.000 0.242 115 I C 2.463 178.438 176.117 -0.238 0.000 1.091 115 I CA 1.050 62.311 61.300 -0.065 0.000 1.368 115 I CB -1.486 36.440 38.000 -0.125 0.000 1.058 115 I HN 0.385 nan 8.210 nan 0.000 0.410 116 W N 2.471 123.560 121.300 -0.350 0.000 2.335 116 W HA -0.265 4.393 4.660 -0.003 0.000 0.311 116 W C 2.453 178.724 176.519 -0.414 0.000 1.213 116 W CA 2.402 59.476 57.345 -0.451 0.000 1.274 116 W CB -0.344 28.804 29.460 -0.519 0.000 1.148 116 W HN 0.170 nan 8.180 nan 0.000 0.498 117 T N 0.337 114.854 114.554 -0.062 0.000 2.635 117 T HA -0.331 4.017 4.350 -0.003 0.000 0.267 117 T C 1.592 176.183 174.700 -0.182 0.000 1.040 117 T CA 2.074 64.198 62.100 0.042 0.000 1.156 117 T CB -0.677 68.361 68.868 0.284 0.000 0.863 117 T HN 0.343 nan 8.240 nan 0.000 0.430 118 E N 1.001 121.028 120.200 -0.288 0.000 2.077 118 E HA -0.207 4.142 4.350 -0.003 0.000 0.193 118 E C 2.275 178.721 176.600 -0.255 0.000 0.989 118 E CA 1.209 57.289 56.400 -0.533 0.000 0.800 118 E CB -0.096 29.476 29.700 -0.214 0.000 0.746 118 E HN 0.403 nan 8.360 nan 0.000 0.452 119 K N 0.720 120.893 120.400 -0.379 0.000 2.044 119 K HA -0.260 4.058 4.320 -0.003 0.000 0.210 119 K C 2.181 178.605 176.600 -0.294 0.000 1.049 119 K CA 2.033 58.090 56.287 -0.384 0.000 0.927 119 K CB -0.112 31.898 32.500 -0.816 0.000 0.713 119 K HN 0.136 nan 8.250 nan 0.000 0.443 120 E N -0.650 119.324 120.200 -0.378 0.000 2.072 120 E HA -0.204 4.144 4.350 -0.003 0.000 0.191 120 E C 1.864 178.388 176.600 -0.127 0.000 0.985 120 E CA 1.062 57.300 56.400 -0.270 0.000 0.801 120 E CB -0.176 29.431 29.700 -0.156 0.000 0.750 120 E HN 0.355 nan 8.360 nan 0.000 0.452 121 F N 1.507 121.316 119.950 -0.235 0.000 2.095 121 F HA -0.148 4.377 4.527 -0.003 0.000 0.298 121 F C 2.271 177.990 175.800 -0.134 0.000 1.104 121 F CA 1.672 59.556 58.000 -0.195 0.000 1.232 121 F CB -0.008 38.795 39.000 -0.327 0.000 0.987 121 F HN -0.113 nan 8.300 nan 0.000 0.475 122 R N 0.096 120.567 120.500 -0.048 0.000 2.115 122 R HA -0.133 4.205 4.340 -0.003 0.000 0.230 122 R C 1.960 178.181 176.300 -0.133 0.000 1.111 122 R CA 1.723 57.786 56.100 -0.061 0.000 0.976 122 R CB -0.628 29.728 30.300 0.093 0.000 0.870 122 R HN 0.468 nan 8.270 nan 0.000 0.445 123 N N 0.360 118.979 118.700 -0.135 0.000 2.135 123 N HA -0.099 4.640 4.740 -0.003 0.000 0.186 123 N C 1.757 177.169 175.510 -0.163 0.000 1.027 123 N CA 0.693 53.659 53.050 -0.140 0.000 0.849 123 N CB -0.028 38.354 38.487 -0.175 0.000 1.002 123 N HN 0.065 nan 8.380 nan 0.000 0.425 124 L N 1.496 122.591 121.223 -0.214 0.000 1.990 124 L HA -0.218 4.121 4.340 -0.003 0.000 0.213 124 L C 2.451 179.170 176.870 -0.252 0.000 1.072 124 L CA 1.221 55.926 54.840 -0.225 0.000 0.755 124 L CB -0.412 41.480 42.059 -0.279 0.000 0.889 124 L HN 0.222 nan 8.230 nan 0.000 0.432 125 E N -0.195 119.784 120.200 -0.367 0.000 2.058 125 E HA -0.278 4.071 4.350 -0.003 0.000 0.194 125 E C 2.213 178.717 176.600 -0.160 0.000 0.997 125 E CA 1.329 57.551 56.400 -0.296 0.000 0.801 125 E CB -0.263 29.231 29.700 -0.343 0.000 0.746 125 E HN 0.376 nan 8.360 nan 0.000 0.450 126 R N 0.465 120.884 120.500 -0.135 0.000 2.080 126 R HA -0.144 4.194 4.340 -0.003 0.000 0.236 126 R C 2.316 178.574 176.300 -0.070 0.000 1.137 126 R CA 1.654 57.703 56.100 -0.085 0.000 0.943 126 R CB -0.260 29.996 30.300 -0.073 0.000 0.846 126 R HN 0.156 nan 8.270 nan 0.000 0.431 127 A N 1.038 123.815 122.820 -0.072 0.000 1.902 127 A HA -0.167 4.151 4.320 -0.003 0.000 0.217 127 A C 2.063 179.611 177.584 -0.060 0.000 1.181 127 A CA 1.383 53.392 52.037 -0.046 0.000 0.623 127 A CB -0.451 18.539 19.000 -0.017 0.000 0.818 127 A HN 0.164 nan 8.150 nan 0.000 0.443 128 K N -0.339 120.013 120.400 -0.081 0.000 2.097 128 K HA -0.137 4.182 4.320 -0.003 0.000 0.206 128 K C 2.006 178.570 176.600 -0.060 0.000 1.049 128 K CA 1.388 57.629 56.287 -0.077 0.000 0.933 128 K CB -0.254 32.189 32.500 -0.096 0.000 0.717 128 K HN 0.599 nan 8.250 nan 0.000 0.442 129 E N 0.598 120.764 120.200 -0.057 0.000 2.150 129 E HA -0.112 4.236 4.350 -0.003 0.000 0.193 129 E C 1.397 177.976 176.600 -0.036 0.000 0.985 129 E CA 0.999 57.376 56.400 -0.038 0.000 0.814 129 E CB 0.048 29.727 29.700 -0.034 0.000 0.752 129 E HN 0.206 nan 8.360 nan 0.000 0.466 130 A N -0.080 122.715 122.820 -0.041 0.000 2.209 130 A HA 0.148 4.466 4.320 -0.003 0.000 0.212 130 A C 1.701 179.259 177.584 -0.045 0.000 1.158 130 A CA 1.300 53.314 52.037 -0.037 0.000 0.742 130 A CB -0.508 18.472 19.000 -0.033 0.000 0.790 130 A HN 0.428 nan 8.150 nan 0.000 0.472 131 G N -1.695 107.072 108.800 -0.055 0.000 2.141 131 G HA2 -0.201 3.757 3.960 -0.003 0.000 0.242 131 G HA3 -0.201 3.757 3.960 -0.003 0.000 0.242 131 G C 0.178 175.014 174.900 -0.107 0.000 0.982 131 G CA 0.097 45.153 45.100 -0.073 0.000 0.662 131 G HN 0.805 nan 8.290 nan 0.000 0.527 132 V N 0.920 120.770 119.914 -0.106 0.000 2.637 132 V HA 0.480 4.599 4.120 -0.003 0.000 0.296 132 V C 1.321 177.299 176.094 -0.194 0.000 1.046 132 V CA 0.697 62.900 62.300 -0.162 0.000 1.066 132 V CB 1.715 33.478 31.823 -0.099 0.000 0.968 132 V HN 0.507 nan 8.190 nan 0.000 0.483 133 S N 4.531 120.042 115.700 -0.314 0.000 2.701 133 S HA 0.403 4.871 4.470 -0.003 0.000 0.317 133 S C -0.378 174.109 174.600 -0.187 0.000 1.149 133 S CA -0.557 57.444 58.200 -0.332 0.000 1.052 133 S CB -0.527 62.345 63.200 -0.547 0.000 1.257 133 S HN 0.798 nan 8.310 nan 0.000 0.532 134 V N 3.062 122.954 119.914 -0.035 0.000 3.074 134 V HA 0.797 4.915 4.120 -0.003 0.000 0.314 134 V C -2.915 173.236 176.094 0.095 0.000 1.117 134 V CA -2.966 59.380 62.300 0.076 0.000 1.014 134 V CB 1.001 32.839 31.823 0.025 0.000 1.057 134 V HN 0.431 nan 8.190 nan 0.000 0.438 135 P HA 0.230 nan 4.420 nan 0.000 0.268 135 P C -0.780 176.423 177.300 -0.162 0.000 1.204 135 P CA 0.081 63.144 63.100 -0.063 0.000 0.768 135 P CB 0.290 31.909 31.700 -0.136 0.000 0.842 136 Q N 5.346 125.026 119.800 -0.200 0.000 2.262 136 Q HA 0.067 4.406 4.340 -0.003 0.000 0.298 136 Q C -2.156 173.499 176.000 -0.575 0.000 1.083 136 Q CA -0.936 54.691 55.803 -0.293 0.000 0.962 136 Q CB -0.379 28.238 28.738 -0.201 0.000 1.104 136 Q HN 0.284 nan 8.270 nan 0.000 0.376 137 P HA 0.067 nan 4.420 nan 0.000 0.284 137 P C -0.892 176.216 177.300 -0.321 0.000 1.253 137 P CA -0.041 62.803 63.100 -0.427 0.000 0.800 137 P CB 0.775 32.153 31.700 -0.536 0.000 0.961 138 Y N 0.262 120.515 120.300 -0.077 0.000 2.439 138 Y HA 0.299 4.848 4.550 -0.003 0.000 0.281 138 Y C 1.569 177.551 175.900 0.137 0.000 1.145 138 Y CA 0.539 58.418 58.100 -0.368 0.000 1.252 138 Y CB -0.290 37.896 38.460 -0.457 0.000 1.271 138 Y HN 0.322 nan 8.280 nan 0.000 0.516 139 T N -1.245 113.438 114.554 0.216 0.000 2.769 139 T HA 0.525 4.873 4.350 -0.003 0.000 0.306 139 T C -1.931 172.568 174.700 -0.334 0.000 1.400 139 T CA -0.525 61.451 62.100 -0.206 0.000 1.007 139 T CB 0.907 69.413 68.868 -0.604 0.000 1.392 139 T HN 0.162 nan 8.240 nan 0.000 0.500 143 N N 1.629 120.478 118.700 0.247 0.000 2.235 143 N HA 0.109 4.847 4.740 -0.003 0.000 0.209 143 N C -0.293 175.398 175.510 0.303 0.000 1.122 143 N CA 0.050 53.359 53.050 0.433 0.000 0.845 143 N CB 0.613 39.383 38.487 0.473 0.000 1.004 143 N HN 0.013 nan 8.380 nan 0.000 0.499 144 V N 1.429 121.459 119.914 0.194 0.000 2.495 144 V HA 0.455 4.573 4.120 -0.003 0.000 0.298 144 V C -0.701 175.475 176.094 0.137 0.000 1.031 144 V CA -0.998 61.382 62.300 0.133 0.000 0.871 144 V CB 1.843 33.701 31.823 0.057 0.000 0.988 144 V HN 0.168 nan 8.190 nan 0.000 0.432 145 L N 6.125 127.429 121.223 0.135 0.000 2.356 145 L HA 0.697 5.036 4.340 -0.003 0.000 0.277 145 L C -0.789 176.142 176.870 0.102 0.000 0.996 145 L CA 0.142 55.072 54.840 0.150 0.000 0.822 145 L CB 1.400 43.571 42.059 0.187 0.000 1.256 145 L HN 0.540 nan 8.230 nan 0.000 0.413 149 F N 5.902 125.859 119.950 0.011 0.000 2.472 149 F HA 0.324 4.850 4.527 -0.003 0.000 0.364 149 F C -0.380 175.393 175.800 -0.045 0.000 1.090 149 F CA -0.336 57.675 58.000 0.018 0.000 1.188 149 F CB 0.380 39.459 39.000 0.131 0.000 1.105 149 F HN 0.295 nan 8.300 nan 0.000 0.536 150 I N 6.719 126.850 120.570 -0.731 0.000 2.307 150 I HA 0.596 4.764 4.170 -0.003 0.000 0.289 150 I C 0.521 176.091 176.117 -0.911 0.000 1.021 150 I CA -0.212 60.640 61.300 -0.747 0.000 1.224 150 I CB -0.027 37.505 38.000 -0.781 0.000 1.376 150 I HN 0.785 nan 8.210 nan 0.000 0.470 151 G N 6.023 114.473 108.800 -0.583 0.000 2.320 151 G HA2 0.109 4.067 3.960 -0.003 0.000 0.274 151 G HA3 0.109 4.067 3.960 -0.003 0.000 0.274 151 G C -1.454 173.435 174.900 -0.019 0.000 1.324 151 G CA -0.725 44.154 45.100 -0.367 0.000 0.957 151 G HN 0.526 nan 8.290 nan 0.000 0.481 152 E N -0.424 119.863 120.200 0.144 0.000 2.372 152 E HA 0.471 4.819 4.350 -0.003 0.000 0.279 152 E C -1.067 175.637 176.600 0.173 0.000 0.946 152 E CA -0.502 56.012 56.400 0.189 0.000 0.769 152 E CB 1.495 31.246 29.700 0.085 0.000 1.230 152 E HN 0.514 nan 8.360 nan 0.000 0.442 153 D N 3.353 123.821 120.400 0.113 0.000 2.708 153 D HA -0.205 4.434 4.640 -0.003 0.000 0.236 153 D C -0.351 175.887 176.300 -0.104 0.000 1.146 153 D CA 1.717 55.715 54.000 -0.003 0.000 0.662 153 D CB -0.836 39.966 40.800 0.004 0.000 1.059 153 D HN 0.805 nan 8.370 nan 0.000 0.428 154 E N -3.223 116.845 120.200 -0.221 0.000 3.673 154 E HA -0.277 4.071 4.350 -0.003 0.000 0.309 154 E C 0.339 176.895 176.600 -0.073 0.000 0.819 154 E CA 0.590 56.605 56.400 -0.642 0.000 1.111 154 E CB -0.987 28.146 29.700 -0.944 0.000 1.561 154 E HN 0.365 nan 8.360 nan 0.000 0.450 155 L N 1.825 123.150 121.223 0.169 0.000 2.264 155 L HA 0.319 4.657 4.340 -0.003 0.000 0.289 155 L C -2.159 174.887 176.870 0.292 0.000 1.044 155 L CA -1.929 53.028 54.840 0.195 0.000 0.807 155 L CB 0.646 42.757 42.059 0.086 0.000 1.192 155 L HN -0.255 nan 8.230 nan 0.000 0.425 156 P HA 0.094 nan 4.420 nan 0.000 0.268 156 P C -0.774 176.453 177.300 -0.123 0.000 1.205 156 P CA -0.302 62.757 63.100 -0.068 0.000 0.771 156 P CB 0.623 32.330 31.700 0.012 0.000 0.858 157 A N 5.783 128.455 122.820 -0.245 0.000 2.520 157 A HA 0.286 4.604 4.320 -0.003 0.000 0.235 157 A C -1.678 175.856 177.584 -0.082 0.000 1.065 157 A CA -0.758 51.188 52.037 -0.151 0.000 0.764 157 A CB -1.353 17.521 19.000 -0.210 0.000 1.002 157 A HN 0.466 nan 8.150 nan 0.000 0.502 158 P HA 0.209 nan 4.420 nan 0.000 0.275 158 P C 0.277 177.575 177.300 -0.003 0.000 1.228 158 P CA -0.032 63.064 63.100 -0.007 0.000 0.786 158 P CB 0.613 32.325 31.700 0.021 0.000 0.927 159 T N -0.640 113.893 114.554 -0.035 0.000 2.754 159 T HA 0.190 4.539 4.350 -0.003 0.000 0.286 159 T C 1.716 176.362 174.700 -0.090 0.000 0.997 159 T CA -0.665 61.400 62.100 -0.058 0.000 0.982 159 T CB 0.058 68.865 68.868 -0.100 0.000 1.027 159 T HN 0.233 nan 8.240 nan 0.000 0.529 160 L N 0.788 121.911 121.223 -0.167 0.000 2.083 160 L HA -0.092 4.246 4.340 -0.003 0.000 0.209 160 L C 2.979 179.718 176.870 -0.219 0.000 1.083 160 L CA 1.233 55.933 54.840 -0.232 0.000 0.752 160 L CB -1.070 40.710 42.059 -0.466 0.000 0.899 160 L HN 0.730 nan 8.230 nan 0.000 0.433 161 V N -2.364 117.335 119.914 -0.357 0.000 2.343 161 V HA -0.234 3.884 4.120 -0.003 0.000 0.247 161 V C 2.086 178.101 176.094 -0.132 0.000 1.051 161 V CA 1.665 63.793 62.300 -0.287 0.000 1.036 161 V CB -0.868 30.567 31.823 -0.648 0.000 0.654 161 V HN 0.429 nan 8.190 nan 0.000 0.451 162 E N 0.625 120.751 120.200 -0.123 0.000 2.077 162 E HA -0.115 4.233 4.350 -0.003 0.000 0.193 162 E C 2.253 178.839 176.600 -0.024 0.000 0.989 162 E CA 1.442 57.809 56.400 -0.055 0.000 0.800 162 E CB -0.321 29.354 29.700 -0.042 0.000 0.746 162 E HN 0.552 nan 8.360 nan 0.000 0.452 163 L N 0.169 121.376 121.223 -0.027 0.000 1.990 163 L HA -0.234 4.104 4.340 -0.003 0.000 0.213 163 L C 1.610 178.475 176.870 -0.009 0.000 1.072 163 L CA 1.490 56.320 54.840 -0.017 0.000 0.755 163 L CB -0.937 41.096 42.059 -0.043 0.000 0.889 163 L HN 0.408 nan 8.230 nan 0.000 0.432 164 G N -1.144 107.660 108.800 0.006 0.000 2.512 164 G HA2 -0.356 3.602 3.960 -0.003 0.000 0.254 164 G HA3 -0.356 3.602 3.960 -0.003 0.000 0.254 164 G C 0.256 175.218 174.900 0.105 0.000 1.199 164 G CA 0.367 45.513 45.100 0.076 0.000 0.941 164 G HN 0.186 nan 8.290 nan 0.000 0.569 165 R N 0.967 121.546 120.500 0.133 0.000 2.323 165 R HA 0.250 4.588 4.340 -0.003 0.000 0.198 165 R C 2.152 178.500 176.300 0.080 0.000 0.988 165 R CA 1.227 57.431 56.100 0.173 0.000 1.041 165 R CB -0.462 29.906 30.300 0.115 0.000 0.926 165 R HN 0.703 nan 8.270 nan 0.000 0.476 166 E N 0.313 120.533 120.200 0.033 0.000 2.267 166 E HA -0.163 4.186 4.350 -0.003 0.000 0.197 166 E C 1.256 177.840 176.600 -0.027 0.000 0.998 166 E CA 0.710 57.116 56.400 0.010 0.000 0.830 166 E CB -0.062 29.644 29.700 0.010 0.000 0.751 166 E HN 0.311 nan 8.360 nan 0.000 0.491 167 L N 0.510 121.676 121.223 -0.094 0.000 2.079 167 L HA -0.213 4.125 4.340 -0.003 0.000 0.210 167 L C 2.321 179.146 176.870 -0.075 0.000 1.081 167 L CA 1.047 55.769 54.840 -0.196 0.000 0.752 167 L CB -0.252 41.465 42.059 -0.570 0.000 0.896 167 L HN 0.068 nan 8.230 nan 0.000 0.433 168 K N -0.149 120.272 120.400 0.035 0.000 2.360 168 K HA -0.145 4.173 4.320 -0.003 0.000 0.201 168 K C 1.544 178.163 176.600 0.033 0.000 1.046 168 K CA 0.880 57.211 56.287 0.074 0.000 0.945 168 K CB 0.018 32.575 32.500 0.094 0.000 0.750 168 K HN 0.381 nan 8.250 nan 0.000 0.464 169 E N 0.258 120.469 120.200 0.017 0.000 2.472 169 E HA 0.113 4.462 4.350 -0.003 0.000 0.196 169 E C 0.829 177.438 176.600 0.014 0.000 1.033 169 E CA 0.093 56.504 56.400 0.018 0.000 0.886 169 E CB 0.330 30.043 29.700 0.021 0.000 0.944 169 E HN 0.232 nan 8.360 nan 0.000 0.492 170 L N 0.414 121.634 121.223 -0.005 0.000 2.440 170 L HA 0.284 4.622 4.340 -0.003 0.000 0.262 170 L C 0.626 177.493 176.870 -0.006 0.000 1.072 170 L CA -0.910 53.923 54.840 -0.012 0.000 0.798 170 L CB 0.471 42.484 42.059 -0.078 0.000 1.307 170 L HN -0.230 nan 8.230 nan 0.000 0.475 171 D N 0.097 120.498 120.400 0.001 0.000 2.508 171 D HA 0.122 4.760 4.640 -0.003 0.000 0.224 171 D C 0.850 177.155 176.300 0.007 0.000 1.171 171 D CA -0.185 53.824 54.000 0.014 0.000 1.006 171 D CB 0.754 41.572 40.800 0.031 0.000 1.073 171 D HN 0.278 nan 8.370 nan 0.000 0.513 172 V N 2.760 122.688 119.914 0.024 0.000 2.407 172 V HA -0.213 3.905 4.120 -0.003 0.000 0.248 172 V C 2.295 178.446 176.094 0.096 0.000 1.055 172 V CA 1.699 64.045 62.300 0.077 0.000 1.049 172 V CB -0.669 31.230 31.823 0.125 0.000 0.662 172 V HN 0.441 nan 8.190 nan 0.000 0.455 173 E N 1.634 121.870 120.200 0.060 0.000 2.047 173 E HA -0.082 4.266 4.350 -0.003 0.000 0.191 173 E C 2.254 178.897 176.600 0.072 0.000 0.987 173 E CA 1.636 58.073 56.400 0.062 0.000 0.799 173 E CB -0.897 28.825 29.700 0.037 0.000 0.752 173 E HN 0.433 nan 8.360 nan 0.000 0.449 174 G N 1.073 109.897 108.800 0.040 0.000 2.476 174 G HA2 -0.285 3.673 3.960 -0.003 0.000 0.218 174 G HA3 -0.285 3.673 3.960 -0.003 0.000 0.218 174 G C 1.694 176.599 174.900 0.008 0.000 1.164 174 G CA 1.338 46.453 45.100 0.025 0.000 0.768 174 G HN 0.349 nan 8.290 nan 0.000 0.560 175 I N -0.359 120.216 120.570 0.007 0.000 2.179 175 I HA -0.133 4.035 4.170 -0.003 0.000 0.242 175 I C 2.418 178.475 176.117 -0.099 0.000 1.088 175 I CA 1.157 62.458 61.300 0.000 0.000 1.357 175 I CB -0.367 37.616 38.000 -0.028 0.000 1.051 175 I HN 0.171 nan 8.210 nan 0.000 0.409 176 F N 2.580 122.248 119.950 -0.470 0.000 2.043 176 F HA -0.340 4.186 4.527 -0.002 0.000 0.297 176 F C 2.403 177.977 175.800 -0.377 0.000 1.118 176 F CA 2.020 59.511 58.000 -0.848 0.000 1.202 176 F CB -0.607 37.902 39.000 -0.818 0.000 0.965 176 F HN 0.108 nan 8.300 nan 0.000 0.482 177 N N 0.506 119.028 118.700 -0.298 0.000 2.166 177 N HA -0.202 4.536 4.740 -0.003 0.000 0.186 177 N C 1.659 177.011 175.510 -0.263 0.000 1.019 177 N CA 1.465 54.333 53.050 -0.304 0.000 0.856 177 N CB -0.857 37.576 38.487 -0.089 0.000 0.993 177 N HN 0.419 nan 8.380 nan 0.000 0.426 178 D N 0.903 121.197 120.400 -0.177 0.000 2.092 178 D HA -0.102 4.536 4.640 -0.003 0.000 0.193 178 D C 1.959 178.158 176.300 -0.169 0.000 0.994 178 D CA 0.653 54.571 54.000 -0.138 0.000 0.828 178 D CB -0.132 40.640 40.800 -0.046 0.000 0.963 178 D HN -0.052 nan 8.370 nan 0.000 0.450 179 V N 0.144 119.966 119.914 -0.154 0.000 2.287 179 V HA -0.246 3.873 4.120 -0.003 0.000 0.248 179 V C 2.775 178.811 176.094 -0.096 0.000 1.053 179 V CA 1.479 63.764 62.300 -0.024 0.000 1.027 179 V CB -0.523 31.315 31.823 0.024 0.000 0.646 179 V HN 0.110 nan 8.190 nan 0.000 0.447 180 V N 0.016 119.712 119.914 -0.363 0.000 2.343 180 V HA -0.262 3.857 4.120 -0.003 0.000 0.247 180 V C 2.553 178.547 176.094 -0.167 0.000 1.051 180 V CA 2.254 64.362 62.300 -0.320 0.000 1.036 180 V CB -0.650 30.868 31.823 -0.508 0.000 0.654 180 V HN 0.651 nan 8.190 nan 0.000 0.451 181 E N 0.983 121.075 120.200 -0.179 0.000 2.110 181 E HA -0.214 4.134 4.350 -0.003 0.000 0.193 181 E C 1.829 178.356 176.600 -0.121 0.000 0.988 181 E CA 2.038 58.358 56.400 -0.134 0.000 0.804 181 E CB -0.452 29.164 29.700 -0.139 0.000 0.745 181 E HN 0.720 nan 8.360 nan 0.000 0.458 182 N N -1.009 117.586 118.700 -0.175 0.000 2.142 182 N HA -0.099 4.639 4.740 -0.003 0.000 0.186 182 N C 1.644 177.144 175.510 -0.016 0.000 1.023 182 N CA 1.323 54.210 53.050 -0.272 0.000 0.852 182 N CB 0.100 38.118 38.487 -0.781 0.000 0.998 182 N HN -0.001 nan 8.380 nan 0.000 0.424 183 V N 1.441 121.455 119.914 0.167 0.000 2.343 183 V HA -0.237 3.882 4.120 -0.003 0.000 0.247 183 V C 2.282 178.459 176.094 0.137 0.000 1.051 183 V CA 1.461 63.903 62.300 0.237 0.000 1.036 183 V CB -0.485 31.439 31.823 0.168 0.000 0.654 183 V HN 0.351 nan 8.190 nan 0.000 0.451 184 K N 0.316 120.746 120.400 0.050 0.000 2.026 184 K HA -0.201 4.117 4.320 -0.003 0.000 0.208 184 K C 2.411 179.063 176.600 0.087 0.000 1.048 184 K CA 1.569 57.884 56.287 0.047 0.000 0.929 184 K CB -0.144 32.346 32.500 -0.016 0.000 0.713 184 K HN 0.353 nan 8.250 nan 0.000 0.439 185 R N 0.441 120.961 120.500 0.034 0.000 2.091 185 R HA -0.158 4.180 4.340 -0.003 0.000 0.238 185 R C 2.456 178.787 176.300 0.052 0.000 1.136 185 R CA 1.395 57.508 56.100 0.021 0.000 0.959 185 R CB -0.486 29.793 30.300 -0.035 0.000 0.856 185 R HN 0.187 nan 8.270 nan 0.000 0.437 186 L N -0.027 121.249 121.223 0.087 0.000 2.012 186 L HA -0.226 4.112 4.340 -0.003 0.000 0.210 186 L C 2.120 179.057 176.870 0.112 0.000 1.073 186 L CA 1.744 56.650 54.840 0.111 0.000 0.748 186 L CB -0.664 41.515 42.059 0.200 0.000 0.891 186 L HN 0.116 nan 8.230 nan 0.000 0.431 187 Y N -0.173 120.154 120.300 0.046 0.000 2.109 187 Y HA -0.261 4.288 4.550 -0.003 0.000 0.285 187 Y C 2.600 178.511 175.900 0.018 0.000 1.131 187 Y CA 2.201 60.323 58.100 0.037 0.000 1.121 187 Y CB -0.125 38.355 38.460 0.033 0.000 0.987 187 Y HN 0.325 nan 8.280 nan 0.000 0.495 188 Q N -0.715 119.210 119.800 0.209 0.000 2.137 188 Q HA -0.112 4.226 4.340 -0.003 0.000 0.198 188 Q C 1.771 177.776 176.000 0.010 0.000 0.960 188 Q CA 1.312 57.186 55.803 0.118 0.000 0.847 188 Q CB 0.107 28.932 28.738 0.144 0.000 0.915 188 Q HN 0.524 nan 8.270 nan 0.000 0.448 189 E N 0.015 120.219 120.200 0.007 0.000 2.244 189 E HA 0.091 4.439 4.350 -0.003 0.000 0.196 189 E C 1.513 178.093 176.600 -0.033 0.000 0.939 189 E CA 0.711 57.101 56.400 -0.016 0.000 0.884 189 E CB 0.228 29.921 29.700 -0.012 0.000 0.850 189 E HN 0.219 nan 8.360 nan 0.000 0.481 190 A N 0.909 123.711 122.820 -0.031 0.000 2.147 190 A HA 0.004 4.323 4.320 -0.003 0.000 0.211 190 A C 0.451 177.995 177.584 -0.067 0.000 1.160 190 A CA 0.092 52.105 52.037 -0.040 0.000 0.781 190 A CB -0.179 18.808 19.000 -0.022 0.000 0.842 190 A HN 0.185 nan 8.150 nan 0.000 0.475 191 E N -0.939 119.194 120.200 -0.112 0.000 2.228 191 E HA -0.183 4.165 4.350 -0.003 0.000 0.213 191 E C -1.034 175.488 176.600 -0.130 0.000 1.282 191 E CA 0.507 56.790 56.400 -0.194 0.000 0.707 191 E CB -1.524 28.077 29.700 -0.166 0.000 1.150 191 E HN 0.605 nan 8.360 nan 0.000 0.362 192 L N -0.185 120.991 121.223 -0.078 0.000 2.393 192 L HA 0.635 4.974 4.340 -0.003 0.000 0.260 192 L C -0.239 176.674 176.870 0.072 0.000 1.002 192 L CA -1.218 53.619 54.840 -0.006 0.000 0.818 192 L CB 2.217 44.276 42.059 0.000 0.000 1.369 192 L HN -0.158 nan 8.230 nan 0.000 0.412 193 V N 1.157 121.135 119.914 0.108 0.000 2.409 193 V HA 0.204 4.323 4.120 -0.003 0.000 0.291 193 V C 0.809 176.980 176.094 0.128 0.000 1.020 193 V CA -0.532 61.877 62.300 0.182 0.000 0.848 193 V CB 1.283 33.253 31.823 0.246 0.000 0.990 193 V HN 0.789 nan 8.190 nan 0.000 0.430 194 H N 4.765 123.854 119.070 0.030 0.000 2.265 194 H HA -0.245 4.309 4.556 -0.003 0.000 0.295 194 H C 1.754 177.016 175.328 -0.110 0.000 1.084 194 H CA 2.581 58.596 56.048 -0.056 0.000 1.261 194 H CB 0.333 30.023 29.762 -0.119 0.000 1.360 194 H HN 1.034 nan 8.280 nan 0.000 0.487 195 A N 0.012 122.911 122.820 0.132 0.000 3.383 195 A HA -0.224 4.094 4.320 -0.003 0.000 0.264 195 A C 0.743 178.282 177.584 -0.075 0.000 1.154 195 A CA 1.561 53.585 52.037 -0.022 0.000 1.179 195 A CB -1.922 16.928 19.000 -0.250 0.000 1.133 195 A HN 0.580 nan 8.150 nan 0.000 0.933 196 D N -1.563 118.912 120.400 0.125 0.000 3.118 196 D HA 0.384 5.022 4.640 -0.003 0.000 0.352 196 D C -0.547 175.743 176.300 -0.018 0.000 1.498 196 D CA -0.218 53.805 54.000 0.039 0.000 0.759 196 D CB -0.134 40.640 40.800 -0.044 0.000 1.251 196 D HN 0.506 nan 8.370 nan 0.000 0.504 197 L N 1.919 123.029 121.223 -0.189 0.000 2.313 197 L HA 0.656 4.994 4.340 -0.003 0.000 0.282 197 L C -0.134 176.577 176.870 -0.266 0.000 1.092 197 L CA 0.454 54.965 54.840 -0.549 0.000 0.831 197 L CB 0.673 42.358 42.059 -0.623 0.000 1.159 197 L HN 0.278 nan 8.230 nan 0.000 0.442 198 S N 2.534 118.077 115.700 -0.260 0.000 2.683 198 S HA 0.318 4.786 4.470 -0.003 0.000 0.269 198 S C 0.352 174.812 174.600 -0.233 0.000 1.165 198 S CA -0.167 57.949 58.200 -0.142 0.000 0.840 198 S CB 0.563 63.762 63.200 -0.001 0.000 1.169 198 S HN 0.624 nan 8.310 nan 0.000 0.490 199 E N 0.478 120.437 120.200 -0.401 0.000 2.338 199 E HA -0.146 4.202 4.350 -0.003 0.000 0.197 199 E C 0.986 177.302 176.600 -0.473 0.000 1.007 199 E CA 1.256 57.194 56.400 -0.770 0.000 0.849 199 E CB -0.665 28.063 29.700 -1.621 0.000 0.774 199 E HN 0.782 nan 8.360 nan 0.000 0.506 200 Y N 0.996 121.139 120.300 -0.261 0.000 2.516 200 Y HA 0.072 4.620 4.550 -0.003 0.000 0.291 200 Y C 1.312 177.139 175.900 -0.122 0.000 1.131 200 Y CA 0.754 58.761 58.100 -0.155 0.000 1.281 200 Y CB 0.262 38.657 38.460 -0.109 0.000 1.013 200 Y HN 0.034 nan 8.280 nan 0.000 0.554 201 N N -0.335 118.354 118.700 -0.019 0.000 2.291 201 N HA 0.276 5.014 4.740 -0.003 0.000 0.244 201 N C -0.479 174.999 175.510 -0.052 0.000 1.216 201 N CA 0.233 53.265 53.050 -0.030 0.000 0.879 201 N CB 0.812 39.270 38.487 -0.047 0.000 1.167 201 N HN 0.189 nan 8.380 nan 0.000 0.515 205 I N 2.703 123.020 120.570 -0.423 0.000 3.196 205 I HA 0.089 4.258 4.170 -0.003 0.000 0.248 205 I C 0.937 176.656 176.117 -0.664 0.000 1.105 205 I CA 0.840 61.921 61.300 -0.366 0.000 1.482 205 I CB 0.352 38.255 38.000 -0.161 0.000 1.400 205 I HN 0.670 nan 8.210 nan 0.000 0.464 206 D N 0.889 120.873 120.400 -0.693 0.000 2.516 206 D HA 0.102 4.740 4.640 -0.003 0.000 0.241 206 D C 0.130 176.143 176.300 -0.479 0.000 1.246 206 D CA -0.038 53.611 54.000 -0.584 0.000 0.808 206 D CB 0.641 41.326 40.800 -0.192 0.000 1.147 206 D HN 0.428 nan 8.370 nan 0.000 0.527 207 K N -0.024 120.071 120.400 -0.507 0.000 2.555 207 K HA 0.516 4.834 4.320 -0.003 0.000 0.279 207 K C -0.390 176.145 176.600 -0.109 0.000 0.986 207 K CA -1.035 55.135 56.287 -0.195 0.000 0.880 207 K CB 2.494 34.851 32.500 -0.237 0.000 1.474 207 K HN -0.113 nan 8.250 nan 0.000 0.433 208 V N -0.660 119.278 119.914 0.039 0.000 2.732 208 V HA 0.475 4.594 4.120 -0.003 0.000 0.297 208 V C -1.209 174.817 176.094 -0.112 0.000 1.060 208 V CA -0.055 62.327 62.300 0.136 0.000 1.038 208 V CB -0.043 31.903 31.823 0.206 0.000 1.003 208 V HN 0.718 nan 8.190 nan 0.000 0.481 209 Y N 2.806 123.121 120.300 0.026 0.000 2.462 209 Y HA 0.614 5.162 4.550 -0.003 0.000 0.346 209 Y C -0.052 175.962 175.900 0.189 0.000 0.976 209 Y CA -0.771 57.324 58.100 -0.009 0.000 1.044 209 Y CB 2.168 40.611 38.460 -0.029 0.000 1.230 209 Y HN 0.628 nan 8.280 nan 0.000 0.455 210 F N 4.512 124.536 119.950 0.123 0.000 2.404 210 F HA 0.602 5.128 4.527 -0.003 0.000 0.339 210 F C 0.277 176.147 175.800 0.118 0.000 1.105 210 F CA -0.878 57.178 58.000 0.094 0.000 1.087 210 F CB 1.113 40.172 39.000 0.099 0.000 1.143 210 F HN 0.335 nan 8.300 nan 0.000 0.491 211 I N -1.374 119.374 120.570 0.296 0.000 3.322 211 I HA 0.703 4.872 4.170 -0.003 0.000 0.313 211 I C -0.685 175.558 176.117 0.209 0.000 1.129 211 I CA -0.900 60.508 61.300 0.180 0.000 0.963 211 I CB 1.754 39.802 38.000 0.080 0.000 1.273 211 I HN 0.533 nan 8.210 nan 0.000 0.473 215 Q N 1.684 120.948 119.800 -0.894 0.000 2.432 215 Q HA 0.469 4.808 4.340 -0.003 0.000 0.205 215 Q C 1.113 176.836 176.000 -0.463 0.000 0.945 215 Q CA 0.836 56.228 55.803 -0.686 0.000 0.924 215 Q CB -0.353 27.943 28.738 -0.736 0.000 1.016 215 Q HN 0.712 nan 8.270 nan 0.000 0.503 216 A N 1.893 124.445 122.820 -0.447 0.000 2.561 216 A HA 0.349 4.668 4.320 -0.003 0.000 0.234 216 A C 0.455 177.957 177.584 -0.138 0.000 1.055 216 A CA 0.275 52.148 52.037 -0.274 0.000 0.756 216 A CB 0.103 18.934 19.000 -0.280 0.000 0.986 216 A HN 0.448 nan 8.150 nan 0.000 0.505 217 V N 0.032 119.929 119.914 -0.028 0.000 3.074 217 V HA 0.795 4.913 4.120 -0.003 0.000 0.314 217 V C 0.234 176.367 176.094 0.064 0.000 1.117 217 V CA -0.685 61.636 62.300 0.037 0.000 1.014 217 V CB 1.398 33.230 31.823 0.014 0.000 1.057 217 V HN 0.813 nan 8.190 nan 0.000 0.438 218 T N 2.045 116.652 114.554 0.088 0.000 2.904 218 T HA 0.408 4.757 4.350 -0.003 0.000 0.290 218 T C 1.236 175.977 174.700 0.067 0.000 1.018 218 T CA -0.246 61.886 62.100 0.052 0.000 1.075 218 T CB 0.887 69.786 68.868 0.051 0.000 0.986 218 T HN 0.653 nan 8.240 nan 0.000 0.523 219 L N 2.023 123.239 121.223 -0.012 0.000 2.549 219 L HA -0.024 4.314 4.340 -0.003 0.000 0.229 219 L C 2.570 179.454 176.870 0.023 0.000 1.158 219 L CA 0.962 55.790 54.840 -0.020 0.000 0.842 219 L CB -0.394 41.572 42.059 -0.155 0.000 0.952 219 L HN 0.581 nan 8.230 nan 0.000 0.452 220 R N -1.075 119.444 120.500 0.032 0.000 2.189 220 R HA -0.082 4.257 4.340 -0.003 0.000 0.218 220 R C 0.699 177.035 176.300 0.060 0.000 1.074 220 R CA 0.107 56.227 56.100 0.033 0.000 0.991 220 R CB -0.280 30.030 30.300 0.018 0.000 0.883 220 R HN 0.307 nan 8.270 nan 0.000 0.457 221 H N 1.658 120.746 119.070 0.029 0.000 2.928 221 H HA 0.051 4.605 4.556 -0.003 0.000 0.338 221 H C -1.967 173.359 175.328 -0.003 0.000 1.047 221 H CA -1.177 54.895 56.048 0.040 0.000 1.435 221 H CB 0.646 30.469 29.762 0.102 0.000 1.428 221 H HN -0.132 nan 8.280 nan 0.000 0.590 225 E N 1.607 121.862 120.200 0.091 0.000 2.110 225 E HA -0.124 4.224 4.350 -0.003 0.000 0.193 225 E C 2.281 178.937 176.600 0.094 0.000 0.988 225 E CA 1.859 58.327 56.400 0.113 0.000 0.804 225 E CB -0.260 29.494 29.700 0.091 0.000 0.745 225 E HN 0.712 nan 8.360 nan 0.000 0.458 226 S N -0.446 115.261 115.700 0.012 0.000 2.368 226 S HA -0.155 4.313 4.470 -0.003 0.000 0.224 226 S C 2.047 176.732 174.600 0.142 0.000 1.029 226 S CA 0.895 59.110 58.200 0.026 0.000 0.988 226 S CB -0.640 62.515 63.200 -0.075 0.000 0.838 226 S HN 0.182 nan 8.310 nan 0.000 0.462 227 Y N 1.609 121.988 120.300 0.132 0.000 2.224 227 Y HA 0.106 4.654 4.550 -0.003 0.000 0.289 227 Y C 2.407 178.390 175.900 0.138 0.000 1.146 227 Y CA 0.187 58.371 58.100 0.140 0.000 1.182 227 Y CB -1.221 37.330 38.460 0.151 0.000 0.983 227 Y HN 0.324 nan 8.280 nan 0.000 0.524 228 L N 0.514 121.914 121.223 0.295 0.000 2.046 228 L HA -0.168 4.171 4.340 -0.003 0.000 0.208 228 L C 1.998 178.982 176.870 0.191 0.000 1.077 228 L CA 1.819 56.791 54.840 0.219 0.000 0.747 228 L CB -0.660 41.515 42.059 0.194 0.000 0.896 228 L HN 0.153 nan 8.230 nan 0.000 0.432 229 E N -0.838 119.491 120.200 0.216 0.000 2.150 229 E HA -0.243 4.106 4.350 -0.003 0.000 0.193 229 E C 2.284 179.062 176.600 0.298 0.000 0.985 229 E CA 1.012 57.597 56.400 0.308 0.000 0.814 229 E CB -0.120 29.775 29.700 0.325 0.000 0.752 229 E HN 0.428 nan 8.360 nan 0.000 0.466 230 R N 0.851 121.486 120.500 0.225 0.000 2.075 230 R HA -0.156 4.182 4.340 -0.003 0.000 0.232 230 R C 1.482 177.879 176.300 0.162 0.000 1.126 230 R CA 1.713 57.923 56.100 0.182 0.000 0.963 230 R CB 0.042 30.459 30.300 0.195 0.000 0.858 230 R HN 0.070 nan 8.270 nan 0.000 0.435 231 D N 0.015 120.507 120.400 0.154 0.000 2.104 231 D HA -0.151 4.487 4.640 -0.003 0.000 0.194 231 D C 1.938 178.313 176.300 0.126 0.000 0.994 231 D CA 1.300 55.358 54.000 0.096 0.000 0.830 231 D CB -0.247 40.594 40.800 0.068 0.000 0.959 231 D HN 0.089 nan 8.370 nan 0.000 0.452 232 V N 0.944 120.960 119.914 0.171 0.000 2.343 232 V HA -0.218 3.900 4.120 -0.003 0.000 0.247 232 V C 2.520 178.783 176.094 0.281 0.000 1.051 232 V CA 1.525 63.947 62.300 0.203 0.000 1.036 232 V CB -0.300 31.626 31.823 0.171 0.000 0.654 232 V HN 0.149 nan 8.190 nan 0.000 0.451 233 R N -0.077 120.599 120.500 0.293 0.000 2.096 233 R HA -0.132 4.206 4.340 -0.003 0.000 0.235 233 R C 2.234 178.649 176.300 0.191 0.000 1.127 233 R CA 1.452 57.688 56.100 0.227 0.000 0.968 233 R CB -0.404 29.963 30.300 0.113 0.000 0.861 233 R HN 0.534 nan 8.270 nan 0.000 0.440 234 N N 0.686 119.489 118.700 0.171 0.000 2.120 234 N HA -0.132 4.606 4.740 -0.003 0.000 0.188 234 N C 1.731 177.386 175.510 0.241 0.000 1.024 234 N CA 1.095 54.244 53.050 0.164 0.000 0.852 234 N CB -0.092 38.458 38.487 0.105 0.000 1.003 234 N HN 0.120 nan 8.380 nan 0.000 0.424 235 I N 1.406 122.145 120.570 0.280 0.000 2.202 235 I HA -0.135 4.033 4.170 -0.003 0.000 0.242 235 I C 2.282 178.757 176.117 0.597 0.000 1.091 235 I CA 0.652 62.231 61.300 0.465 0.000 1.368 235 I CB -1.037 37.196 38.000 0.387 0.000 1.058 235 I HN 0.057 nan 8.210 nan 0.000 0.410 236 I N 0.344 121.176 120.570 0.437 0.000 2.163 236 I HA -0.324 3.844 4.170 -0.003 0.000 0.243 236 I C 2.853 179.120 176.117 0.249 0.000 1.085 236 I CA 1.250 62.752 61.300 0.337 0.000 1.347 236 I CB -0.468 37.692 38.000 0.266 0.000 1.044 236 I HN 0.237 nan 8.210 nan 0.000 0.408 237 R N 0.845 121.477 120.500 0.220 0.000 2.097 237 R HA -0.260 4.078 4.340 -0.003 0.000 0.236 237 R C 2.502 178.896 176.300 0.157 0.000 1.135 237 R CA 2.218 58.410 56.100 0.153 0.000 0.934 237 R CB -0.605 29.778 30.300 0.139 0.000 0.846 237 R HN 0.231 nan 8.270 nan 0.000 0.431 238 F N 0.621 120.619 119.950 0.081 0.000 2.069 238 F HA -0.207 4.319 4.527 -0.002 0.000 0.298 238 F C 1.810 177.595 175.800 -0.025 0.000 1.113 238 F CA 1.737 59.725 58.000 -0.020 0.000 1.214 238 F CB -0.523 38.384 39.000 -0.156 0.000 0.978 238 F HN -0.003 nan 8.300 nan 0.000 0.474 239 F N 0.412 120.453 119.950 0.153 0.000 2.407 239 F HA -0.094 4.431 4.527 -0.003 0.000 0.299 239 F C 2.835 178.578 175.800 -0.096 0.000 1.097 239 F CA 1.056 59.070 58.000 0.023 0.000 1.422 239 F CB -1.121 37.918 39.000 0.066 0.000 1.067 239 F HN 0.093 nan 8.300 nan 0.000 0.539 240 S N 0.290 116.011 115.700 0.035 0.000 2.419 240 S HA -0.234 4.235 4.470 -0.003 0.000 0.235 240 S C 1.770 176.281 174.600 -0.149 0.000 1.019 240 S CA 1.127 59.295 58.200 -0.054 0.000 0.982 240 S CB -0.539 62.639 63.200 -0.036 0.000 0.789 240 S HN 0.440 nan 8.310 nan 0.000 0.490 241 K N -0.388 119.843 120.400 -0.281 0.000 2.432 241 K HA 0.064 4.382 4.320 -0.003 0.000 0.196 241 K C 0.356 176.503 176.600 -0.754 0.000 1.038 241 K CA 0.774 56.747 56.287 -0.524 0.000 0.986 241 K CB -0.117 31.980 32.500 -0.671 0.000 0.782 241 K HN 0.558 nan 8.250 nan 0.000 0.485 242 Y N -0.527 119.625 120.300 -0.246 0.000 2.584 242 Y HA 0.213 4.762 4.550 -0.002 0.000 0.254 242 Y C 1.276 177.121 175.900 -0.091 0.000 1.177 242 Y CA -0.018 57.978 58.100 -0.173 0.000 1.216 242 Y CB 1.212 39.550 38.460 -0.203 0.000 1.172 242 Y HN 0.184 nan 8.280 nan 0.000 0.529 243 G N -0.277 108.509 108.800 -0.023 0.000 2.176 243 G HA2 -0.260 3.698 3.960 -0.003 0.000 0.232 243 G HA3 -0.260 3.698 3.960 -0.003 0.000 0.232 243 G C -0.174 174.704 174.900 -0.037 0.000 0.986 243 G CA 0.034 45.117 45.100 -0.028 0.000 0.643 243 G HN 0.067 nan 8.290 nan 0.000 0.522 244 V N 3.017 122.906 119.914 -0.041 0.000 2.405 244 V HA 0.349 4.467 4.120 -0.003 0.000 0.264 244 V C 0.277 176.244 176.094 -0.212 0.000 1.048 244 V CA -0.447 61.757 62.300 -0.160 0.000 0.966 244 V CB 1.197 32.850 31.823 -0.283 0.000 1.015 244 V HN 0.228 nan 8.190 nan 0.000 0.477 245 K N 4.683 124.981 120.400 -0.171 0.000 2.276 245 K HA 0.750 5.068 4.320 -0.003 0.000 0.285 245 K C -0.104 176.403 176.600 -0.154 0.000 1.062 245 K CA 0.077 56.289 56.287 -0.125 0.000 0.918 245 K CB 1.599 34.059 32.500 -0.068 0.000 1.055 245 K HN 0.736 nan 8.250 nan 0.000 0.477 246 A N 3.003 125.750 122.820 -0.123 0.000 2.539 246 A HA 0.513 4.832 4.320 -0.003 0.000 0.296 246 A C -1.258 176.354 177.584 0.046 0.000 1.073 246 A CA -0.872 51.135 52.037 -0.050 0.000 0.700 246 A CB 1.198 20.137 19.000 -0.101 0.000 1.296 246 A HN 0.573 nan 8.150 nan 0.000 0.405 247 D N 1.143 121.592 120.400 0.082 0.000 2.193 247 D HA 0.303 4.941 4.640 -0.003 0.000 0.244 247 D C 0.737 177.131 176.300 0.157 0.000 1.064 247 D CA -0.250 53.818 54.000 0.113 0.000 0.845 247 D CB 1.420 42.267 40.800 0.079 0.000 1.148 247 D HN 0.437 nan 8.370 nan 0.000 0.464 248 F N 2.456 122.438 119.950 0.053 0.000 2.091 248 F HA -0.226 4.299 4.527 -0.003 0.000 0.299 248 F C 2.123 177.946 175.800 0.038 0.000 1.103 248 F CA 1.832 59.865 58.000 0.055 0.000 1.228 248 F CB 0.237 39.266 39.000 0.047 0.000 0.984 248 F HN 0.473 nan 8.300 nan 0.000 0.477 249 E N 0.540 120.705 120.200 -0.059 0.000 2.051 249 E HA -0.204 4.144 4.350 -0.003 0.000 0.192 249 E C 1.272 177.772 176.600 -0.168 0.000 0.991 249 E CA 0.771 57.066 56.400 -0.175 0.000 0.799 249 E CB -0.380 29.324 29.700 0.006 0.000 0.748 249 E HN 0.615 nan 8.360 nan 0.000 0.449 253 K N 0.306 120.570 120.400 -0.227 0.000 2.057 253 K HA -0.199 4.119 4.320 -0.003 0.000 0.207 253 K C 1.654 178.173 176.600 -0.135 0.000 1.049 253 K CA 1.781 57.972 56.287 -0.159 0.000 0.931 253 K CB -0.008 32.425 32.500 -0.111 0.000 0.714 253 K HN 0.358 nan 8.250 nan 0.000 0.440 254 E N 0.980 121.109 120.200 -0.118 0.000 2.070 254 E HA -0.185 4.163 4.350 -0.003 0.000 0.197 254 E C 1.737 178.269 176.600 -0.113 0.000 1.004 254 E CA 1.495 57.838 56.400 -0.095 0.000 0.805 254 E CB -0.206 29.445 29.700 -0.082 0.000 0.744 254 E HN 0.023 nan 8.360 nan 0.000 0.451 255 V N 0.606 120.423 119.914 -0.161 0.000 2.307 255 V HA -0.199 3.919 4.120 -0.003 0.000 0.245 255 V C 2.036 177.950 176.094 -0.300 0.000 1.045 255 V CA 2.271 64.454 62.300 -0.194 0.000 1.024 255 V CB -0.391 31.295 31.823 -0.229 0.000 0.651 255 V HN 0.260 nan 8.190 nan 0.000 0.449 256 K N 0.076 120.229 120.400 -0.412 0.000 2.487 256 K HA 0.215 4.533 4.320 -0.003 0.000 0.192 256 K C 1.197 177.735 176.600 -0.104 0.000 1.027 256 K CA 0.638 56.644 56.287 -0.469 0.000 1.054 256 K CB 0.034 32.262 32.500 -0.454 0.000 0.824 256 K HN 0.552 nan 8.250 nan 0.000 0.510 257 G N 2.446 111.200 108.800 -0.076 0.000 2.272 257 G HA2 -0.274 3.685 3.960 -0.003 0.000 0.280 257 G HA3 -0.274 3.685 3.960 -0.003 0.000 0.280 257 G C -0.481 174.406 174.900 -0.022 0.000 1.067 257 G CA 0.311 45.398 45.100 -0.022 0.000 0.902 257 G HN 0.404 nan 8.290 nan 0.000 0.500 258 E N 0.000 120.171 120.200 -0.048 0.000 2.725 258 E HA 0.000 4.348 4.350 -0.003 0.000 0.291 258 E CA 0.000 56.377 56.400 -0.039 0.000 0.976 258 E CB 0.000 29.669 29.700 -0.052 0.000 0.812 258 E HN 0.000 nan 8.360 nan 0.000 0.440