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 3dte_1_A DATA FIRST_RESID 8 DATA SEQUENCE PTALAAAKAR XRELAASYGA GLPGRDTHSL XHGLDGITLT FXPXGQRDGA DATA SEQUENCE YDPEHHVILI NSQVRPERQR FTLAHEISHA LLLGDDDLLS DLHDEYEGDR DATA SEQUENCE LEQVIETLCN VGAAALLXPA ELIDDLLTRF GPTGRALAEL ARRADVSATS DATA SEQUENCE ALYALAERTA PPVIYAVCAL SRXXXXXXXX XAKELTVRAS SASAGVKYSL DATA SEQUENCE SAGTPVPDDH PAALALDTRL PLAQDSYVPF RSGRRXPAYV DAFPERQRVL DATA SEQUENCE VSFALP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 8 P HA 0.000 nan 4.420 nan 0.000 0.216 8 P C 0.000 177.307 177.300 0.012 0.000 1.155 8 P CA 0.000 63.107 63.100 0.012 0.000 0.800 8 P CB 0.000 31.709 31.700 0.014 0.000 0.726 9 T N -2.265 112.298 114.554 0.016 0.000 2.734 9 T HA 0.446 4.795 4.350 -0.000 0.000 0.314 9 T C 1.298 176.015 174.700 0.029 0.000 1.057 9 T CA 0.469 62.582 62.100 0.020 0.000 1.047 9 T CB 0.357 69.242 68.868 0.028 0.000 0.991 9 T HN 0.626 nan 8.240 nan 0.000 0.540 10 A N 1.169 124.009 122.820 0.034 0.000 1.902 10 A HA 0.042 4.362 4.320 -0.000 0.000 0.217 10 A C 2.206 179.849 177.584 0.098 0.000 1.181 10 A CA 1.470 53.538 52.037 0.052 0.000 0.623 10 A CB -1.000 18.011 19.000 0.018 0.000 0.818 10 A HN 0.820 nan 8.150 nan 0.000 0.443 11 L N -0.453 120.846 121.223 0.126 0.000 2.141 11 L HA -0.008 4.332 4.340 -0.000 0.000 0.209 11 L C 2.588 179.487 176.870 0.047 0.000 1.094 11 L CA 1.872 56.774 54.840 0.103 0.000 0.763 11 L CB -0.635 41.481 42.059 0.095 0.000 0.908 11 L HN 0.346 nan 8.230 nan 0.000 0.437 12 A N -0.825 122.020 122.820 0.040 0.000 1.897 12 A HA 0.033 4.353 4.320 -0.000 0.000 0.215 12 A C 2.435 180.033 177.584 0.023 0.000 1.181 12 A CA 1.319 53.371 52.037 0.025 0.000 0.620 12 A CB -0.966 18.048 19.000 0.022 0.000 0.821 12 A HN 0.484 nan 8.150 nan 0.000 0.443 13 A N 0.074 122.910 122.820 0.027 0.000 1.902 13 A HA 0.157 4.477 4.320 -0.000 0.000 0.217 13 A C 2.495 180.092 177.584 0.022 0.000 1.181 13 A CA 2.059 54.110 52.037 0.023 0.000 0.623 13 A CB -1.020 17.995 19.000 0.024 0.000 0.818 13 A HN 1.024 nan 8.150 nan 0.000 0.443 14 A N -0.088 122.750 122.820 0.031 0.000 1.908 14 A HA -0.199 4.121 4.320 -0.000 0.000 0.218 14 A C 2.113 179.699 177.584 0.002 0.000 1.181 14 A CA 1.920 53.970 52.037 0.022 0.000 0.627 14 A CB -0.472 18.549 19.000 0.034 0.000 0.818 14 A HN 0.554 nan 8.150 nan 0.000 0.445 15 K N -0.396 120.004 120.400 0.001 0.000 2.057 15 K HA -0.075 4.245 4.320 -0.000 0.000 0.207 15 K C 2.332 178.931 176.600 -0.002 0.000 1.049 15 K CA 1.118 57.401 56.287 -0.007 0.000 0.931 15 K CB -0.330 32.168 32.500 -0.003 0.000 0.714 15 K HN 0.461 nan 8.250 nan 0.000 0.440 16 A N 1.739 124.563 122.820 0.005 0.000 1.858 16 A HA -0.146 4.174 4.320 -0.000 0.000 0.216 16 A C 1.505 179.091 177.584 0.004 0.000 1.190 16 A CA 0.791 52.833 52.037 0.007 0.000 0.617 16 A CB -0.399 18.608 19.000 0.011 0.000 0.827 16 A HN 0.190 nan 8.150 nan 0.000 0.443 20 E N 1.548 121.751 120.200 0.004 0.000 2.047 20 E HA -0.066 4.284 4.350 -0.000 0.000 0.191 20 E C 1.734 178.343 176.600 0.014 0.000 0.987 20 E CA 1.226 57.632 56.400 0.010 0.000 0.799 20 E CB 0.098 29.803 29.700 0.009 0.000 0.752 20 E HN 0.176 nan 8.360 nan 0.000 0.449 21 L N 0.833 122.059 121.223 0.005 0.000 1.971 21 L HA -0.268 4.072 4.340 -0.000 0.000 0.215 21 L C 2.659 179.543 176.870 0.024 0.000 1.072 21 L CA 1.350 56.194 54.840 0.007 0.000 0.758 21 L CB -0.625 41.422 42.059 -0.019 0.000 0.889 21 L HN 0.175 nan 8.230 nan 0.000 0.433 22 A N -0.325 122.495 122.820 -0.000 0.000 1.986 22 A HA -0.219 4.100 4.320 -0.000 0.000 0.220 22 A C 2.438 180.064 177.584 0.069 0.000 1.171 22 A CA 1.948 53.994 52.037 0.016 0.000 0.640 22 A CB -0.690 18.296 19.000 -0.023 0.000 0.811 22 A HN 0.488 nan 8.150 nan 0.000 0.451 23 A N -0.858 121.990 122.820 0.047 0.000 1.929 23 A HA 0.047 4.367 4.320 -0.000 0.000 0.216 23 A C 2.413 180.026 177.584 0.048 0.000 1.176 23 A CA 1.746 53.809 52.037 0.044 0.000 0.628 23 A CB -0.622 18.394 19.000 0.026 0.000 0.816 23 A HN 0.457 nan 8.150 nan 0.000 0.444 24 S N -1.372 114.361 115.700 0.055 0.000 2.345 24 S HA -0.148 4.321 4.470 -0.000 0.000 0.220 24 S C 1.873 176.506 174.600 0.054 0.000 1.031 24 S CA 1.406 59.633 58.200 0.044 0.000 0.996 24 S CB -0.643 62.584 63.200 0.045 0.000 0.882 24 S HN 0.702 nan 8.310 nan 0.000 0.445 25 Y N 2.556 122.841 120.300 -0.026 0.000 2.181 25 Y HA -0.077 4.473 4.550 -0.000 0.000 0.288 25 Y C 2.358 178.244 175.900 -0.024 0.000 1.146 25 Y CA 1.342 59.424 58.100 -0.030 0.000 1.164 25 Y CB -0.913 37.523 38.460 -0.039 0.000 0.982 25 Y HN 0.219 nan 8.280 nan 0.000 0.515 26 G N -0.269 108.611 108.800 0.132 0.000 2.402 26 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.216 26 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.216 26 G C 1.769 176.642 174.900 -0.046 0.000 1.162 26 G CA 0.776 45.905 45.100 0.047 0.000 0.777 26 G HN 0.584 nan 8.290 nan 0.000 0.539 27 A N 0.683 123.485 122.820 -0.030 0.000 2.067 27 A HA 0.247 4.566 4.320 -0.000 0.000 0.219 27 A C 2.530 180.071 177.584 -0.072 0.000 1.158 27 A CA 1.696 53.711 52.037 -0.036 0.000 0.661 27 A CB -0.627 18.363 19.000 -0.017 0.000 0.801 27 A HN 0.494 nan 8.150 nan 0.000 0.452 28 G N -0.662 108.065 108.800 -0.122 0.000 2.679 28 G HA2 0.276 4.236 3.960 -0.000 0.000 0.212 28 G HA3 0.276 4.236 3.960 -0.000 0.000 0.212 28 G C 0.565 175.357 174.900 -0.180 0.000 1.137 28 G CA 0.127 45.134 45.100 -0.155 0.000 0.787 28 G HN 0.431 nan 8.290 nan 0.000 0.534 29 L N 0.071 121.188 121.223 -0.176 0.000 2.358 29 L HA 0.394 4.734 4.340 -0.000 0.000 0.268 29 L C -1.769 175.062 176.870 -0.065 0.000 1.032 29 L CA -2.206 52.554 54.840 -0.133 0.000 0.805 29 L CB 1.331 43.308 42.059 -0.137 0.000 1.253 29 L HN -0.199 nan 8.230 nan 0.000 0.452 30 P HA 0.221 nan 4.420 nan 0.000 0.214 30 P C 0.142 177.434 177.300 -0.012 0.000 1.826 30 P CA 0.203 63.290 63.100 -0.022 0.000 0.977 30 P CB 0.217 31.907 31.700 -0.017 0.000 1.930 31 G N 2.236 111.030 108.800 -0.009 0.000 2.631 31 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.504 31 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.504 31 G C -0.046 174.864 174.900 0.016 0.000 1.306 31 G CA -0.829 44.274 45.100 0.006 0.000 0.897 31 G HN 0.305 nan 8.290 nan 0.000 0.520 32 R N 0.736 121.254 120.500 0.031 0.000 2.629 32 R HA 0.206 4.546 4.340 -0.000 0.000 0.386 32 R C 0.712 177.048 176.300 0.060 0.000 1.071 32 R CA 0.341 56.470 56.100 0.048 0.000 1.104 32 R CB -0.214 30.115 30.300 0.048 0.000 1.370 32 R HN 0.846 nan 8.270 nan 0.000 0.574 33 D N -0.227 120.206 120.400 0.055 0.000 2.363 33 D HA -0.014 4.626 4.640 -0.000 0.000 0.240 33 D C 0.411 176.767 176.300 0.094 0.000 1.236 33 D CA -0.011 54.029 54.000 0.066 0.000 0.927 33 D CB 0.964 41.799 40.800 0.059 0.000 1.150 33 D HN -0.222 nan 8.370 nan 0.000 0.458 34 T N -0.397 114.220 114.554 0.106 0.000 2.622 34 T HA -0.246 4.104 4.350 -0.000 0.000 0.266 34 T C 1.682 176.496 174.700 0.191 0.000 1.047 34 T CA 1.608 63.790 62.100 0.137 0.000 1.159 34 T CB -0.708 68.231 68.868 0.119 0.000 0.863 34 T HN 0.590 nan 8.240 nan 0.000 0.422 35 H N 0.014 119.114 119.070 0.049 0.000 2.457 35 H HA -0.047 4.509 4.556 -0.000 0.000 0.297 35 H C 2.542 177.907 175.328 0.063 0.000 1.092 35 H CA 1.141 57.213 56.048 0.041 0.000 1.309 35 H CB 0.092 29.849 29.762 -0.008 0.000 1.382 35 H HN 0.305 nan 8.280 nan 0.000 0.535 36 S N -0.113 115.632 115.700 0.074 0.000 2.395 36 S HA 0.007 4.477 4.470 -0.000 0.000 0.225 36 S C 1.143 175.791 174.600 0.080 0.000 1.027 36 S CA -0.023 58.183 58.200 0.010 0.000 0.965 36 S CB -0.111 63.094 63.200 0.008 0.000 0.812 36 S HN 0.248 nan 8.310 nan 0.000 0.482 40 G N 1.933 110.726 108.800 -0.012 0.000 2.498 40 G HA2 -0.055 3.904 3.960 -0.000 0.000 0.219 40 G HA3 -0.055 3.904 3.960 -0.000 0.000 0.219 40 G C 0.721 175.677 174.900 0.092 0.000 1.119 40 G CA 0.091 45.106 45.100 -0.141 0.000 0.766 40 G HN 0.169 nan 8.290 nan 0.000 0.552 41 L N 1.897 123.218 121.223 0.165 0.000 2.678 41 L HA 0.051 4.390 4.340 -0.000 0.000 0.276 41 L C -0.108 176.802 176.870 0.066 0.000 1.142 41 L CA -0.443 54.484 54.840 0.144 0.000 0.961 41 L CB 0.213 42.349 42.059 0.128 0.000 1.291 41 L HN -0.003 nan 8.230 nan 0.000 0.476 42 D N 4.150 124.586 120.400 0.061 0.000 2.416 42 D HA 0.212 4.852 4.640 -0.000 0.000 0.240 42 D C 0.941 177.256 176.300 0.025 0.000 1.250 42 D CA 0.392 54.403 54.000 0.018 0.000 0.967 42 D CB 0.357 41.170 40.800 0.022 0.000 1.059 42 D HN 0.655 nan 8.370 nan 0.000 0.512 43 G N 4.003 112.814 108.800 0.018 0.000 2.296 43 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.263 43 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.263 43 G C -0.022 174.905 174.900 0.045 0.000 0.887 43 G CA 0.153 45.264 45.100 0.018 0.000 1.318 43 G HN 0.577 nan 8.290 nan 0.000 0.403 44 I N 0.591 121.211 120.570 0.083 0.000 2.685 44 I HA 0.187 4.357 4.170 -0.000 0.000 0.289 44 I C 0.429 176.620 176.117 0.123 0.000 1.292 44 I CA -0.802 60.580 61.300 0.136 0.000 1.050 44 I CB 2.158 40.242 38.000 0.141 0.000 1.301 44 I HN 0.246 nan 8.210 nan 0.000 0.425 45 T N 5.985 120.620 114.554 0.134 0.000 2.899 45 T HA 0.466 4.816 4.350 -0.000 0.000 0.295 45 T C -0.644 174.114 174.700 0.098 0.000 1.033 45 T CA -0.072 62.094 62.100 0.111 0.000 1.084 45 T CB 1.072 70.001 68.868 0.103 0.000 0.979 45 T HN 0.281 nan 8.240 nan 0.000 0.532 46 L N 2.359 123.635 121.223 0.089 0.000 2.438 46 L HA 0.589 4.928 4.340 -0.000 0.000 0.270 46 L C -0.762 176.132 176.870 0.040 0.000 0.972 46 L CA -0.028 54.839 54.840 0.046 0.000 0.831 46 L CB 2.164 44.282 42.059 0.099 0.000 1.273 46 L HN 0.636 nan 8.230 nan 0.000 0.405 47 T N 4.763 119.273 114.554 -0.073 0.000 2.886 47 T HA 0.661 5.011 4.350 -0.000 0.000 0.292 47 T C -0.816 173.772 174.700 -0.186 0.000 1.012 47 T CA -0.101 61.989 62.100 -0.017 0.000 0.982 47 T CB 0.840 69.711 68.868 0.005 0.000 1.018 47 T HN 0.262 nan 8.240 nan 0.000 0.451 53 Q N 0.119 119.919 119.800 0.000 0.000 2.408 53 Q HA 0.327 4.666 4.340 -0.000 0.000 0.205 53 Q C 1.341 177.339 176.000 -0.004 0.000 0.919 53 Q CA 0.022 55.824 55.803 -0.002 0.000 0.932 53 Q CB 0.498 29.233 28.738 -0.004 0.000 1.058 53 Q HN 0.374 nan 8.270 nan 0.000 0.517 54 R N 1.248 121.746 120.500 -0.003 0.000 2.491 54 R HA -0.013 4.327 4.340 -0.000 0.000 0.283 54 R C -0.164 176.134 176.300 -0.003 0.000 1.072 54 R CA 0.079 56.176 56.100 -0.005 0.000 1.048 54 R CB 0.484 30.782 30.300 -0.004 0.000 0.983 54 R HN 0.149 nan 8.270 nan 0.000 0.450 55 D N 2.228 122.624 120.400 -0.008 0.000 2.162 55 D HA 0.077 4.717 4.640 -0.000 0.000 0.205 55 D C 0.614 176.912 176.300 -0.002 0.000 0.964 55 D CA 1.255 55.254 54.000 -0.002 0.000 0.847 55 D CB 0.400 41.194 40.800 -0.009 0.000 0.988 55 D HN 0.724 nan 8.370 nan 0.000 0.480 56 G N -0.799 107.998 108.800 -0.005 0.000 2.547 56 G HA2 0.555 4.515 3.960 -0.000 0.000 0.291 56 G HA3 0.555 4.515 3.960 -0.000 0.000 0.291 56 G C -1.942 172.977 174.900 0.032 0.000 1.471 56 G CA 0.014 45.113 45.100 -0.002 0.000 0.798 56 G HN 0.262 nan 8.290 nan 0.000 0.504 57 A N -0.607 122.240 122.820 0.046 0.000 2.572 57 A HA 0.781 5.101 4.320 -0.000 0.000 0.295 57 A C -2.068 175.600 177.584 0.141 0.000 1.072 57 A CA -0.652 51.441 52.037 0.093 0.000 0.691 57 A CB 1.912 20.935 19.000 0.038 0.000 1.291 57 A HN 1.893 nan 8.150 nan 0.000 0.404 58 Y N 1.498 121.810 120.300 0.019 0.000 2.341 58 Y HA 0.590 5.139 4.550 -0.000 0.000 0.338 58 Y C -0.989 174.853 175.900 -0.095 0.000 0.965 58 Y CA -1.270 56.790 58.100 -0.068 0.000 1.108 58 Y CB 1.700 40.068 38.460 -0.154 0.000 1.180 58 Y HN 0.617 nan 8.280 nan 0.000 0.458 59 D N 9.174 129.237 120.400 -0.562 0.000 2.477 59 D HA 0.284 4.924 4.640 -0.000 0.000 0.239 59 D C -2.067 173.757 176.300 -0.794 0.000 1.102 59 D CA -2.394 51.292 54.000 -0.523 0.000 0.901 59 D CB 1.833 42.523 40.800 -0.183 0.000 1.026 59 D HN 0.374 nan 8.370 nan 0.000 0.515 60 P HA -0.131 nan 4.420 nan 0.000 0.217 60 P C 0.939 177.846 177.300 -0.655 0.000 1.150 60 P CA 0.951 63.550 63.100 -0.835 0.000 0.832 60 P CB 0.618 31.992 31.700 -0.543 0.000 0.787 61 E N -0.433 119.494 120.200 -0.455 0.000 2.085 61 E HA -0.204 4.146 4.350 -0.000 0.000 0.194 61 E C 1.735 178.018 176.600 -0.528 0.000 0.994 61 E CA 1.241 57.371 56.400 -0.449 0.000 0.801 61 E CB -0.734 28.758 29.700 -0.345 0.000 0.743 61 E HN 0.551 nan 8.360 nan 0.000 0.453 62 H N -1.112 117.801 119.070 -0.261 0.000 2.548 62 H HA 0.112 4.668 4.556 -0.000 0.000 0.265 62 H C -0.354 174.994 175.328 0.033 0.000 0.969 62 H CA 0.434 56.437 56.048 -0.074 0.000 1.155 62 H CB 0.069 29.796 29.762 -0.059 0.000 1.394 62 H HN 0.235 nan 8.280 nan 0.000 0.570 63 H N -1.302 117.787 119.070 0.031 0.000 2.756 63 H HA -0.097 4.459 4.556 -0.000 0.000 0.315 63 H C -0.710 174.695 175.328 0.127 0.000 1.210 63 H CA 0.610 56.708 56.048 0.084 0.000 1.150 63 H CB -1.647 28.155 29.762 0.067 0.000 1.463 63 H HN 0.249 nan 8.280 nan 0.000 0.427 64 V N 0.061 120.073 119.914 0.163 0.000 2.841 64 V HA 0.646 4.766 4.120 -0.000 0.000 0.310 64 V C -0.368 175.831 176.094 0.174 0.000 1.090 64 V CA -0.940 61.448 62.300 0.147 0.000 0.930 64 V CB 2.232 34.105 31.823 0.083 0.000 1.014 64 V HN 0.306 nan 8.190 nan 0.000 0.425 65 I N 6.109 126.762 120.570 0.139 0.000 2.412 65 I HA 0.494 4.664 4.170 -0.000 0.000 0.296 65 I C -0.711 175.388 176.117 -0.030 0.000 0.987 65 I CA -0.606 60.757 61.300 0.104 0.000 1.180 65 I CB 1.794 39.822 38.000 0.046 0.000 1.340 65 I HN 0.477 nan 8.210 nan 0.000 0.455 66 L N 6.806 128.001 121.223 -0.046 0.000 2.341 66 L HA 0.564 4.904 4.340 -0.000 0.000 0.278 66 L C -0.889 175.882 176.870 -0.164 0.000 1.005 66 L CA -0.786 53.984 54.840 -0.116 0.000 0.818 66 L CB 1.833 43.853 42.059 -0.065 0.000 1.259 66 L HN 0.344 nan 8.230 nan 0.000 0.418 67 I N 2.626 123.015 120.570 -0.303 0.000 2.436 67 I HA 0.241 4.411 4.170 -0.000 0.000 0.289 67 I C -0.008 176.044 176.117 -0.108 0.000 1.010 67 I CA -0.710 60.433 61.300 -0.262 0.000 1.098 67 I CB 1.590 39.260 38.000 -0.550 0.000 1.266 67 I HN 0.541 nan 8.210 nan 0.000 0.434 68 N N 3.519 122.210 118.700 -0.015 0.000 2.438 68 N HA -0.040 4.700 4.740 -0.000 0.000 0.267 68 N C 1.088 176.655 175.510 0.096 0.000 1.222 68 N CA 0.367 53.437 53.050 0.032 0.000 0.930 68 N CB 0.842 39.345 38.487 0.027 0.000 1.083 68 N HN 0.612 nan 8.380 nan 0.000 0.476 69 S N 2.594 118.367 115.700 0.121 0.000 2.561 69 S HA -0.034 4.436 4.470 -0.000 0.000 0.225 69 S C 1.112 175.770 174.600 0.097 0.000 0.977 69 S CA 0.462 58.761 58.200 0.166 0.000 0.926 69 S CB 0.000 63.301 63.200 0.169 0.000 0.769 69 S HN 0.688 nan 8.310 nan 0.000 0.533 70 Q N 0.951 120.793 119.800 0.069 0.000 2.424 70 Q HA 0.189 4.529 4.340 -0.000 0.000 0.204 70 Q C 0.677 176.702 176.000 0.042 0.000 0.933 70 Q CA 0.260 56.090 55.803 0.046 0.000 0.929 70 Q CB 0.461 29.218 28.738 0.032 0.000 1.037 70 Q HN 0.736 nan 8.270 nan 0.000 0.511 71 V N -0.941 119.005 119.914 0.053 0.000 2.997 71 V HA 0.367 4.486 4.120 -0.000 0.000 0.311 71 V C 0.214 176.338 176.094 0.050 0.000 1.066 71 V CA -1.346 60.981 62.300 0.044 0.000 1.039 71 V CB 1.220 33.071 31.823 0.047 0.000 1.081 71 V HN 0.244 nan 8.190 nan 0.000 0.467 72 R N 1.936 122.458 120.500 0.037 0.000 2.734 72 R HA 0.205 4.545 4.340 -0.000 0.000 0.266 72 R C -2.021 174.310 176.300 0.052 0.000 1.044 72 R CA -0.398 55.723 56.100 0.035 0.000 1.128 72 R CB -0.370 29.943 30.300 0.021 0.000 1.010 72 R HN 0.520 nan 8.270 nan 0.000 0.461 73 P HA -0.185 nan 4.420 nan 0.000 0.218 73 P C 0.909 178.256 177.300 0.078 0.000 1.149 73 P CA 1.306 64.442 63.100 0.059 0.000 0.817 73 P CB 0.037 31.756 31.700 0.033 0.000 0.785 74 E N 0.066 120.304 120.200 0.063 0.000 2.058 74 E HA -0.223 4.127 4.350 -0.000 0.000 0.194 74 E C 2.027 178.694 176.600 0.112 0.000 0.997 74 E CA 1.119 57.563 56.400 0.074 0.000 0.801 74 E CB -0.087 29.637 29.700 0.041 0.000 0.746 74 E HN 0.126 nan 8.360 nan 0.000 0.450 75 R N -0.126 120.428 120.500 0.090 0.000 2.115 75 R HA -0.061 4.279 4.340 -0.000 0.000 0.226 75 R C 2.531 178.935 176.300 0.175 0.000 1.100 75 R CA 0.995 57.165 56.100 0.116 0.000 0.980 75 R CB -0.132 30.196 30.300 0.047 0.000 0.875 75 R HN 0.320 nan 8.270 nan 0.000 0.445 76 Q N 0.362 120.252 119.800 0.150 0.000 2.084 76 Q HA -0.177 4.163 4.340 -0.000 0.000 0.202 76 Q C 2.212 178.328 176.000 0.194 0.000 0.978 76 Q CA 1.415 57.325 55.803 0.178 0.000 0.844 76 Q CB -0.116 28.749 28.738 0.211 0.000 0.898 76 Q HN 0.242 nan 8.270 nan 0.000 0.426 77 R N -0.063 120.548 120.500 0.184 0.000 2.081 77 R HA -0.180 4.159 4.340 -0.000 0.000 0.235 77 R C 2.041 178.442 176.300 0.169 0.000 1.131 77 R CA 1.341 57.542 56.100 0.169 0.000 0.960 77 R CB -0.318 30.069 30.300 0.145 0.000 0.856 77 R HN 0.214 nan 8.270 nan 0.000 0.436 78 F N 1.268 121.257 119.950 0.065 0.000 2.060 78 F HA -0.152 4.375 4.527 -0.000 0.000 0.295 78 F C 2.179 178.019 175.800 0.068 0.000 1.120 78 F CA 2.211 60.247 58.000 0.060 0.000 1.205 78 F CB -0.606 38.419 39.000 0.041 0.000 0.986 78 F HN -0.027 nan 8.300 nan 0.000 0.470 79 T N 1.492 116.191 114.554 0.243 0.000 2.685 79 T HA -0.274 4.076 4.350 -0.000 0.000 0.268 79 T C 1.820 176.536 174.700 0.027 0.000 1.034 79 T CA 1.778 63.941 62.100 0.104 0.000 1.149 79 T CB -0.664 68.257 68.868 0.089 0.000 0.860 79 T HN 0.244 nan 8.240 nan 0.000 0.449 80 L N 1.173 122.413 121.223 0.028 0.000 2.056 80 L HA 0.125 4.465 4.340 -0.000 0.000 0.207 80 L C 2.582 179.417 176.870 -0.058 0.000 1.078 80 L CA 1.874 56.715 54.840 0.002 0.000 0.749 80 L CB -0.971 41.129 42.059 0.069 0.000 0.901 80 L HN 0.215 nan 8.230 nan 0.000 0.433 81 A N -1.588 121.165 122.820 -0.111 0.000 1.972 81 A HA -0.282 4.038 4.320 -0.000 0.000 0.219 81 A C 2.233 179.671 177.584 -0.243 0.000 1.169 81 A CA 1.720 53.647 52.037 -0.183 0.000 0.635 81 A CB -1.004 17.862 19.000 -0.224 0.000 0.810 81 A HN 0.739 nan 8.150 nan 0.000 0.446 82 H N -0.439 118.404 119.070 -0.378 0.000 2.326 82 H HA -0.072 4.484 4.556 -0.000 0.000 0.301 82 H C 1.917 177.146 175.328 -0.165 0.000 1.081 82 H CA 1.755 57.616 56.048 -0.313 0.000 1.334 82 H CB 0.139 29.722 29.762 -0.298 0.000 1.385 82 H HN 0.335 nan 8.280 nan 0.000 0.504 83 E N 0.431 120.654 120.200 0.039 0.000 2.150 83 E HA -0.113 4.237 4.350 -0.000 0.000 0.193 83 E C 2.469 178.938 176.600 -0.217 0.000 0.985 83 E CA 0.761 57.166 56.400 0.008 0.000 0.814 83 E CB -0.096 29.627 29.700 0.038 0.000 0.752 83 E HN 0.625 nan 8.360 nan 0.000 0.466 84 I N 0.879 121.300 120.570 -0.249 0.000 2.226 84 I HA -0.253 3.917 4.170 -0.000 0.000 0.245 84 I C 2.229 178.104 176.117 -0.403 0.000 1.100 84 I CA 0.854 61.925 61.300 -0.382 0.000 1.374 84 I CB -0.198 37.550 38.000 -0.419 0.000 1.057 84 I HN -0.014 nan 8.210 nan 0.000 0.413 85 S N -0.623 114.879 115.700 -0.329 0.000 2.359 85 S HA -0.309 4.161 4.470 -0.000 0.000 0.224 85 S C 1.944 176.414 174.600 -0.216 0.000 1.035 85 S CA 1.536 59.565 58.200 -0.284 0.000 1.018 85 S CB -0.676 62.342 63.200 -0.303 0.000 0.876 85 S HN 0.533 nan 8.310 nan 0.000 0.448 86 H N 0.895 119.759 119.070 -0.343 0.000 2.319 86 H HA -0.175 4.381 4.556 -0.000 0.000 0.297 86 H C 2.294 177.461 175.328 -0.269 0.000 1.097 86 H CA 1.204 57.101 56.048 -0.251 0.000 1.285 86 H CB -0.207 29.462 29.762 -0.155 0.000 1.368 86 H HN 0.429 nan 8.280 nan 0.000 0.495 87 A N 0.841 123.367 122.820 -0.490 0.000 1.902 87 A HA -0.134 4.185 4.320 -0.000 0.000 0.217 87 A C 2.558 179.989 177.584 -0.256 0.000 1.181 87 A CA 1.334 52.997 52.037 -0.623 0.000 0.623 87 A CB -0.787 17.680 19.000 -0.887 0.000 0.818 87 A HN 0.426 nan 8.150 nan 0.000 0.443 88 L N -1.024 120.055 121.223 -0.240 0.000 2.042 88 L HA -0.202 4.138 4.340 -0.000 0.000 0.210 88 L C 2.605 179.429 176.870 -0.076 0.000 1.076 88 L CA 1.458 56.210 54.840 -0.147 0.000 0.749 88 L CB -0.624 41.331 42.059 -0.174 0.000 0.893 88 L HN 0.520 nan 8.230 nan 0.000 0.432 89 L N -0.553 120.630 121.223 -0.065 0.000 2.027 89 L HA -0.178 4.162 4.340 -0.000 0.000 0.206 89 L C 2.213 179.096 176.870 0.022 0.000 1.074 89 L CA 1.695 56.525 54.840 -0.016 0.000 0.745 89 L CB -0.480 41.574 42.059 -0.009 0.000 0.898 89 L HN 0.047 nan 8.230 nan 0.000 0.433 90 L N 0.296 121.546 121.223 0.046 0.000 2.362 90 L HA 0.024 4.364 4.340 -0.000 0.000 0.219 90 L C 2.322 179.223 176.870 0.051 0.000 1.134 90 L CA 1.616 56.497 54.840 0.070 0.000 0.807 90 L CB -1.624 40.494 42.059 0.098 0.000 0.927 90 L HN 0.456 nan 8.230 nan 0.000 0.447 91 G N -2.225 106.589 108.800 0.023 0.000 2.777 91 G HA2 -0.109 3.851 3.960 -0.000 0.000 0.211 91 G HA3 -0.109 3.851 3.960 -0.000 0.000 0.211 91 G C 0.460 175.375 174.900 0.025 0.000 1.149 91 G CA -0.103 45.012 45.100 0.026 0.000 0.785 91 G HN 0.298 nan 8.290 nan 0.000 0.536 92 D N 0.450 120.863 120.400 0.022 0.000 2.359 92 D HA 0.152 4.792 4.640 -0.000 0.000 0.230 92 D C 0.005 176.326 176.300 0.036 0.000 1.118 92 D CA -0.398 53.616 54.000 0.023 0.000 0.844 92 D CB 1.175 41.984 40.800 0.014 0.000 1.059 92 D HN -0.036 nan 8.370 nan 0.000 0.493 93 D N 2.689 123.111 120.400 0.036 0.000 2.162 93 D HA -0.123 4.517 4.640 -0.000 0.000 0.203 93 D C 0.984 177.312 176.300 0.047 0.000 0.967 93 D CA 0.583 54.609 54.000 0.044 0.000 0.840 93 D CB 0.450 41.270 40.800 0.034 0.000 0.972 93 D HN 0.497 nan 8.370 nan 0.000 0.482 94 D N 1.081 121.503 120.400 0.036 0.000 2.123 94 D HA -0.118 4.522 4.640 -0.000 0.000 0.196 94 D C 2.256 178.582 176.300 0.043 0.000 0.992 94 D CA 0.320 54.341 54.000 0.035 0.000 0.833 94 D CB -0.286 40.529 40.800 0.025 0.000 0.954 94 D HN 0.187 nan 8.370 nan 0.000 0.455 95 L N 0.038 121.285 121.223 0.039 0.000 2.005 95 L HA -0.162 4.178 4.340 -0.000 0.000 0.207 95 L C 2.352 179.255 176.870 0.055 0.000 1.072 95 L CA 0.718 55.581 54.840 0.038 0.000 0.744 95 L CB -0.199 41.874 42.059 0.023 0.000 0.895 95 L HN 0.076 nan 8.230 nan 0.000 0.433 96 L N -0.616 120.648 121.223 0.068 0.000 2.042 96 L HA -0.245 4.095 4.340 -0.000 0.000 0.210 96 L C 2.771 179.759 176.870 0.196 0.000 1.076 96 L CA 2.080 56.981 54.840 0.102 0.000 0.749 96 L CB -0.699 41.434 42.059 0.123 0.000 0.893 96 L HN 0.241 nan 8.230 nan 0.000 0.432 97 S N -1.147 114.655 115.700 0.169 0.000 2.368 97 S HA -0.163 4.307 4.470 -0.000 0.000 0.224 97 S C 1.679 176.365 174.600 0.144 0.000 1.029 97 S CA 1.272 59.577 58.200 0.175 0.000 0.988 97 S CB -0.338 62.915 63.200 0.088 0.000 0.838 97 S HN 0.541 nan 8.310 nan 0.000 0.462 98 D N 1.328 121.783 120.400 0.093 0.000 2.218 98 D HA -0.035 4.605 4.640 -0.000 0.000 0.204 98 D C 1.909 178.258 176.300 0.083 0.000 0.976 98 D CA 0.692 54.733 54.000 0.069 0.000 0.853 98 D CB -0.285 40.545 40.800 0.050 0.000 0.939 98 D HN 0.404 nan 8.370 nan 0.000 0.481 99 L N 0.248 121.532 121.223 0.101 0.000 2.027 99 L HA -0.150 4.190 4.340 -0.000 0.000 0.206 99 L C 2.494 179.432 176.870 0.113 0.000 1.074 99 L CA 0.980 55.901 54.840 0.136 0.000 0.745 99 L CB -0.516 41.560 42.059 0.028 0.000 0.898 99 L HN 0.161 nan 8.230 nan 0.000 0.433 100 H N -0.093 119.037 119.070 0.100 0.000 2.387 100 H HA -0.190 4.365 4.556 -0.000 0.000 0.299 100 H C 1.802 177.145 175.328 0.025 0.000 1.099 100 H CA 1.653 57.742 56.048 0.068 0.000 1.315 100 H CB -0.121 29.668 29.762 0.044 0.000 1.380 100 H HN 0.353 nan 8.280 nan 0.000 0.513 101 D N 0.292 120.766 120.400 0.124 0.000 2.178 101 D HA -0.120 4.520 4.640 -0.000 0.000 0.201 101 D C 2.096 178.359 176.300 -0.061 0.000 0.980 101 D CA 1.119 55.137 54.000 0.029 0.000 0.842 101 D CB 0.046 40.855 40.800 0.015 0.000 0.948 101 D HN 0.396 nan 8.370 nan 0.000 0.472 102 E N -1.875 118.238 120.200 -0.145 0.000 2.389 102 E HA 0.096 4.446 4.350 -0.000 0.000 0.199 102 E C -0.543 175.659 176.600 -0.663 0.000 0.978 102 E CA 0.175 56.296 56.400 -0.465 0.000 0.912 102 E CB 0.438 29.726 29.700 -0.687 0.000 0.907 102 E HN 0.203 nan 8.360 nan 0.000 0.494 103 Y N -0.727 119.570 120.300 -0.005 0.000 2.677 103 Y HA 0.475 5.025 4.550 -0.000 0.000 0.334 103 Y C -0.260 175.637 175.900 -0.005 0.000 1.154 103 Y CA -1.204 56.886 58.100 -0.017 0.000 1.070 103 Y CB 1.600 40.034 38.460 -0.044 0.000 1.294 103 Y HN -0.109 nan 8.280 nan 0.000 0.475 104 E N -0.841 119.467 120.200 0.179 0.000 2.435 104 E HA 0.534 4.884 4.350 -0.000 0.000 0.277 104 E C 0.027 176.675 176.600 0.081 0.000 1.106 104 E CA -0.766 55.703 56.400 0.116 0.000 0.868 104 E CB 1.052 30.819 29.700 0.111 0.000 1.454 104 E HN 0.995 nan 8.360 nan 0.000 0.452 105 G N 1.163 110.002 108.800 0.066 0.000 2.602 105 G HA2 -0.400 3.560 3.960 -0.000 0.000 0.306 105 G HA3 -0.400 3.560 3.960 -0.000 0.000 0.306 105 G C 0.228 175.145 174.900 0.027 0.000 1.301 105 G CA 1.025 46.152 45.100 0.045 0.000 0.974 105 G HN 0.704 nan 8.290 nan 0.000 0.547 106 D N -0.237 120.174 120.400 0.018 0.000 2.219 106 D HA 0.027 4.666 4.640 -0.000 0.000 0.205 106 D C 2.352 178.643 176.300 -0.015 0.000 0.970 106 D CA 1.149 55.149 54.000 0.001 0.000 0.851 106 D CB -0.094 40.707 40.800 0.002 0.000 0.943 106 D HN 0.435 nan 8.370 nan 0.000 0.488 107 R N 0.084 120.586 120.500 0.003 0.000 2.096 107 R HA -0.113 4.227 4.340 -0.000 0.000 0.235 107 R C 1.928 178.176 176.300 -0.087 0.000 1.127 107 R CA 0.723 56.817 56.100 -0.009 0.000 0.968 107 R CB -0.218 30.130 30.300 0.080 0.000 0.861 107 R HN 0.190 nan 8.270 nan 0.000 0.440 108 L N 1.195 122.393 121.223 -0.042 0.000 2.072 108 L HA -0.100 4.240 4.340 -0.000 0.000 0.205 108 L C 1.800 178.591 176.870 -0.133 0.000 1.079 108 L CA 1.779 56.557 54.840 -0.103 0.000 0.752 108 L CB -0.325 41.702 42.059 -0.053 0.000 0.906 108 L HN 0.061 nan 8.230 nan 0.000 0.436 109 E N -0.325 119.827 120.200 -0.079 0.000 2.058 109 E HA -0.294 4.056 4.350 -0.000 0.000 0.194 109 E C 2.103 178.644 176.600 -0.099 0.000 0.997 109 E CA 1.501 57.858 56.400 -0.071 0.000 0.801 109 E CB -0.489 29.191 29.700 -0.033 0.000 0.746 109 E HN 0.572 nan 8.360 nan 0.000 0.450 110 Q N 1.072 120.811 119.800 -0.101 0.000 2.050 110 Q HA -0.097 4.243 4.340 -0.000 0.000 0.202 110 Q C 2.247 178.152 176.000 -0.158 0.000 0.980 110 Q CA 1.407 57.147 55.803 -0.106 0.000 0.840 110 Q CB -0.398 28.288 28.738 -0.087 0.000 0.898 110 Q HN 0.123 nan 8.270 nan 0.000 0.424 111 V N 0.754 120.516 119.914 -0.252 0.000 2.324 111 V HA -0.300 3.820 4.120 -0.000 0.000 0.250 111 V C 2.305 178.260 176.094 -0.232 0.000 1.060 111 V CA 2.053 64.157 62.300 -0.326 0.000 1.042 111 V CB -0.670 30.770 31.823 -0.638 0.000 0.650 111 V HN 0.418 nan 8.190 nan 0.000 0.450 112 I N -0.641 119.805 120.570 -0.206 0.000 2.286 112 I HA -0.190 3.980 4.170 -0.000 0.000 0.248 112 I C 2.704 178.701 176.117 -0.200 0.000 1.115 112 I CA 1.380 62.569 61.300 -0.184 0.000 1.392 112 I CB -0.486 37.419 38.000 -0.157 0.000 1.065 112 I HN 0.353 nan 8.210 nan 0.000 0.418 113 E N 0.830 120.938 120.200 -0.153 0.000 2.058 113 E HA -0.204 4.146 4.350 -0.000 0.000 0.194 113 E C 2.178 178.759 176.600 -0.032 0.000 0.997 113 E CA 1.983 58.342 56.400 -0.069 0.000 0.801 113 E CB -0.109 29.577 29.700 -0.024 0.000 0.746 113 E HN 0.423 nan 8.360 nan 0.000 0.450 114 T N 1.900 116.413 114.554 -0.067 0.000 2.684 114 T HA -0.146 4.204 4.350 -0.000 0.000 0.267 114 T C 2.102 176.757 174.700 -0.075 0.000 1.036 114 T CA 1.135 63.201 62.100 -0.057 0.000 1.148 114 T CB -0.285 68.534 68.868 -0.082 0.000 0.863 114 T HN 0.132 nan 8.240 nan 0.000 0.436 115 L N 0.516 121.670 121.223 -0.116 0.000 2.012 115 L HA -0.155 4.185 4.340 -0.000 0.000 0.210 115 L C 2.937 179.705 176.870 -0.171 0.000 1.073 115 L CA 1.109 55.876 54.840 -0.122 0.000 0.748 115 L CB -0.834 41.151 42.059 -0.124 0.000 0.891 115 L HN 0.394 nan 8.230 nan 0.000 0.431 116 C N -0.093 119.043 119.300 -0.274 0.000 2.411 116 C HA -0.145 4.315 4.460 -0.000 0.000 0.279 116 C C 2.573 177.343 174.990 -0.367 0.000 1.288 116 C CA 0.687 59.400 59.018 -0.508 0.000 1.764 116 C CB -1.287 25.820 27.740 -1.056 0.000 1.974 116 C HN 0.579 nan 8.230 nan 0.000 0.498 117 N N 0.741 119.388 118.700 -0.087 0.000 2.250 117 N HA -0.049 4.691 4.740 -0.000 0.000 0.181 117 N C 1.742 177.279 175.510 0.046 0.000 1.017 117 N CA 0.918 54.041 53.050 0.122 0.000 0.866 117 N CB -0.481 38.152 38.487 0.244 0.000 0.985 117 N HN 0.337 nan 8.380 nan 0.000 0.429 118 V N 0.867 120.775 119.914 -0.010 0.000 2.490 118 V HA -0.136 3.984 4.120 -0.000 0.000 0.250 118 V C 2.330 178.400 176.094 -0.039 0.000 1.061 118 V CA 1.992 64.285 62.300 -0.012 0.000 1.064 118 V CB -1.072 30.734 31.823 -0.028 0.000 0.670 118 V HN 0.341 nan 8.190 nan 0.000 0.461 119 G N -0.682 108.059 108.800 -0.097 0.000 2.403 119 G HA2 -0.101 3.859 3.960 -0.000 0.000 0.216 119 G HA3 -0.101 3.859 3.960 -0.000 0.000 0.216 119 G C 1.777 176.599 174.900 -0.130 0.000 1.154 119 G CA 0.884 45.914 45.100 -0.116 0.000 0.784 119 G HN 0.575 nan 8.290 nan 0.000 0.538 120 A N 1.577 124.281 122.820 -0.194 0.000 1.851 120 A HA 0.139 4.459 4.320 -0.000 0.000 0.216 120 A C 2.867 180.387 177.584 -0.107 0.000 1.195 120 A CA 2.670 54.545 52.037 -0.270 0.000 0.622 120 A CB -1.132 17.478 19.000 -0.650 0.000 0.831 120 A HN 0.896 nan 8.150 nan 0.000 0.444 121 A N -0.179 122.644 122.820 0.005 0.000 1.884 121 A HA -0.011 4.309 4.320 -0.000 0.000 0.219 121 A C 2.557 180.168 177.584 0.045 0.000 1.197 121 A CA 2.919 55.008 52.037 0.087 0.000 0.637 121 A CB -1.274 17.799 19.000 0.123 0.000 0.827 121 A HN 1.312 nan 8.150 nan 0.000 0.450 122 A N -1.245 121.586 122.820 0.019 0.000 1.978 122 A HA -0.029 4.291 4.320 -0.000 0.000 0.220 122 A C 2.137 179.734 177.584 0.021 0.000 1.170 122 A CA 1.816 53.864 52.037 0.019 0.000 0.636 122 A CB -0.500 18.504 19.000 0.007 0.000 0.810 122 A HN 0.624 nan 8.150 nan 0.000 0.448 123 L N -0.532 120.695 121.223 0.007 0.000 2.095 123 L HA 0.169 4.508 4.340 -0.000 0.000 0.204 123 L C 1.194 178.087 176.870 0.039 0.000 1.080 123 L CA 1.029 55.886 54.840 0.027 0.000 0.759 123 L CB -0.374 41.684 42.059 -0.002 0.000 0.914 123 L HN 0.347 nan 8.230 nan 0.000 0.439 127 A N 0.616 123.451 122.820 0.025 0.000 2.032 127 A HA -0.222 4.098 4.320 -0.000 0.000 0.221 127 A C 1.522 179.119 177.584 0.022 0.000 1.165 127 A CA 2.344 54.396 52.037 0.024 0.000 0.645 127 A CB -0.397 18.617 19.000 0.023 0.000 0.807 127 A HN 0.686 nan 8.150 nan 0.000 0.453 128 E N -0.716 119.496 120.200 0.020 0.000 2.112 128 E HA -0.032 4.318 4.350 -0.000 0.000 0.190 128 E C 1.820 178.432 176.600 0.020 0.000 0.979 128 E CA 0.860 57.270 56.400 0.017 0.000 0.814 128 E CB -0.390 29.318 29.700 0.013 0.000 0.762 128 E HN 0.532 nan 8.360 nan 0.000 0.460 129 L N 0.454 121.691 121.223 0.023 0.000 2.093 129 L HA -0.016 4.324 4.340 -0.000 0.000 0.208 129 L C 1.814 178.705 176.870 0.034 0.000 1.085 129 L CA 1.419 56.276 54.840 0.029 0.000 0.755 129 L CB -0.139 41.937 42.059 0.028 0.000 0.904 129 L HN 0.090 nan 8.230 nan 0.000 0.435 130 I N -0.304 120.283 120.570 0.028 0.000 2.163 130 I HA -0.230 3.939 4.170 -0.000 0.000 0.240 130 I C 2.031 178.171 176.117 0.037 0.000 1.081 130 I CA 1.278 62.594 61.300 0.027 0.000 1.353 130 I CB -0.584 37.427 38.000 0.018 0.000 1.054 130 I HN 0.218 nan 8.210 nan 0.000 0.407 131 D N 0.625 121.044 120.400 0.031 0.000 2.123 131 D HA -0.240 4.399 4.640 -0.000 0.000 0.196 131 D C 1.732 178.046 176.300 0.023 0.000 0.992 131 D CA 1.654 55.672 54.000 0.029 0.000 0.833 131 D CB -0.516 40.297 40.800 0.022 0.000 0.954 131 D HN 0.383 nan 8.370 nan 0.000 0.455 132 D N -0.280 120.132 120.400 0.020 0.000 2.149 132 D HA -0.154 4.486 4.640 -0.000 0.000 0.198 132 D C 1.843 178.150 176.300 0.012 0.000 0.990 132 D CA 0.698 54.701 54.000 0.005 0.000 0.839 132 D CB -0.023 40.782 40.800 0.008 0.000 0.948 132 D HN -0.037 nan 8.370 nan 0.000 0.460 133 L N 0.210 121.480 121.223 0.078 0.000 2.109 133 L HA 0.030 4.369 4.340 -0.000 0.000 0.207 133 L C 2.406 179.380 176.870 0.172 0.000 1.086 133 L CA 1.043 56.002 54.840 0.199 0.000 0.760 133 L CB -1.024 41.161 42.059 0.210 0.000 0.910 133 L HN 0.252 nan 8.230 nan 0.000 0.437 134 L N -1.304 119.978 121.223 0.099 0.000 2.083 134 L HA -0.221 4.119 4.340 -0.000 0.000 0.209 134 L C 2.367 179.265 176.870 0.047 0.000 1.083 134 L CA 1.291 56.186 54.840 0.092 0.000 0.752 134 L CB -0.668 41.437 42.059 0.077 0.000 0.899 134 L HN 0.282 nan 8.230 nan 0.000 0.433 135 T N -0.684 113.870 114.554 -0.001 0.000 2.668 135 T HA -0.166 4.183 4.350 -0.000 0.000 0.262 135 T C 2.011 176.640 174.700 -0.119 0.000 1.045 135 T CA 1.274 63.347 62.100 -0.045 0.000 1.152 135 T CB -0.118 68.719 68.868 -0.052 0.000 0.864 135 T HN 0.295 nan 8.240 nan 0.000 0.419 136 R N -0.020 120.332 120.500 -0.246 0.000 2.075 136 R HA 0.039 4.379 4.340 -0.000 0.000 0.232 136 R C 1.746 177.686 176.300 -0.599 0.000 1.126 136 R CA 1.261 57.040 56.100 -0.536 0.000 0.963 136 R CB -0.241 29.492 30.300 -0.946 0.000 0.858 136 R HN 0.396 nan 8.270 nan 0.000 0.435 137 F N -0.379 119.578 119.950 0.011 0.000 2.704 137 F HA 0.362 4.889 4.527 -0.000 0.000 0.304 137 F C 1.223 177.046 175.800 0.039 0.000 1.094 137 F CA 0.210 58.221 58.000 0.018 0.000 1.275 137 F CB 0.324 39.322 39.000 -0.004 0.000 1.073 137 F HN 0.126 nan 8.300 nan 0.000 0.586 138 G N 1.728 110.618 108.800 0.149 0.000 2.860 138 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.553 138 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.553 138 G C -2.638 172.371 174.900 0.182 0.000 1.439 138 G CA -0.920 44.262 45.100 0.136 0.000 0.879 138 G HN 0.018 nan 8.290 nan 0.000 0.545 139 P HA 0.264 nan 4.420 nan 0.000 0.237 139 P C 0.275 177.738 177.300 0.270 0.000 1.788 139 P CA 0.818 64.077 63.100 0.265 0.000 1.061 139 P CB -0.438 31.386 31.700 0.207 0.000 1.967 140 T N -2.890 111.835 114.554 0.284 0.000 2.901 140 T HA 0.512 4.862 4.350 -0.000 0.000 0.293 140 T C 1.571 176.387 174.700 0.193 0.000 1.084 140 T CA -0.403 61.814 62.100 0.194 0.000 1.008 140 T CB 1.354 70.313 68.868 0.151 0.000 1.170 140 T HN 0.046 nan 8.240 nan 0.000 0.509 141 G N 0.220 109.084 108.800 0.106 0.000 2.507 141 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.221 141 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.221 141 G C 1.428 176.329 174.900 0.002 0.000 1.119 141 G CA 1.033 46.179 45.100 0.078 0.000 0.751 141 G HN 0.866 nan 8.290 nan 0.000 0.574 142 R N 0.453 120.947 120.500 -0.010 0.000 2.075 142 R HA 0.059 4.399 4.340 -0.000 0.000 0.232 142 R C 2.883 178.914 176.300 -0.448 0.000 1.126 142 R CA 1.415 57.370 56.100 -0.242 0.000 0.963 142 R CB -0.358 29.899 30.300 -0.073 0.000 0.858 142 R HN 0.298 nan 8.270 nan 0.000 0.435 143 A N 1.223 123.933 122.820 -0.184 0.000 1.877 143 A HA -0.163 4.156 4.320 -0.000 0.000 0.216 143 A C 2.029 179.490 177.584 -0.205 0.000 1.186 143 A CA 1.180 53.129 52.037 -0.148 0.000 0.620 143 A CB -0.688 18.366 19.000 0.090 0.000 0.822 143 A HN 0.371 nan 8.150 nan 0.000 0.443 144 L N 0.016 121.138 121.223 -0.168 0.000 2.013 144 L HA -0.184 4.156 4.340 -0.000 0.000 0.212 144 L C 2.703 179.436 176.870 -0.229 0.000 1.073 144 L CA 2.463 57.180 54.840 -0.206 0.000 0.753 144 L CB -0.910 41.059 42.059 -0.149 0.000 0.890 144 L HN 0.373 nan 8.230 nan 0.000 0.432 145 A N -1.126 121.511 122.820 -0.305 0.000 1.902 145 A HA -0.189 4.131 4.320 -0.000 0.000 0.217 145 A C 2.145 179.466 177.584 -0.438 0.000 1.181 145 A CA 1.675 53.466 52.037 -0.409 0.000 0.623 145 A CB -0.588 17.952 19.000 -0.766 0.000 0.818 145 A HN 0.553 nan 8.150 nan 0.000 0.443 146 E N -0.470 119.413 120.200 -0.530 0.000 2.051 146 E HA -0.191 4.159 4.350 -0.000 0.000 0.192 146 E C 2.014 178.483 176.600 -0.219 0.000 0.991 146 E CA 1.354 57.498 56.400 -0.426 0.000 0.799 146 E CB -0.578 28.777 29.700 -0.575 0.000 0.748 146 E HN 0.544 nan 8.360 nan 0.000 0.449 147 L N 0.897 122.012 121.223 -0.178 0.000 2.046 147 L HA -0.097 4.243 4.340 -0.000 0.000 0.208 147 L C 2.192 179.013 176.870 -0.083 0.000 1.077 147 L CA 2.109 56.889 54.840 -0.099 0.000 0.747 147 L CB -0.680 41.321 42.059 -0.098 0.000 0.896 147 L HN 0.040 nan 8.230 nan 0.000 0.432 148 A N -0.237 122.518 122.820 -0.108 0.000 1.877 148 A HA -0.243 4.077 4.320 -0.000 0.000 0.216 148 A C 2.552 180.102 177.584 -0.057 0.000 1.186 148 A CA 1.888 53.880 52.037 -0.075 0.000 0.620 148 A CB -0.644 18.305 19.000 -0.085 0.000 0.822 148 A HN 0.549 nan 8.150 nan 0.000 0.443 149 R N -0.493 119.957 120.500 -0.083 0.000 2.055 149 R HA -0.094 4.246 4.340 -0.000 0.000 0.228 149 R C 2.399 178.678 176.300 -0.036 0.000 1.143 149 R CA 1.451 57.516 56.100 -0.059 0.000 0.945 149 R CB -0.314 29.937 30.300 -0.082 0.000 0.841 149 R HN 0.476 nan 8.270 nan 0.000 0.429 150 R N 0.008 120.482 120.500 -0.043 0.000 2.117 150 R HA -0.107 4.232 4.340 -0.000 0.000 0.243 150 R C 2.155 178.457 176.300 0.002 0.000 1.143 150 R CA 1.590 57.682 56.100 -0.014 0.000 0.968 150 R CB -0.323 29.973 30.300 -0.007 0.000 0.863 150 R HN 0.314 nan 8.270 nan 0.000 0.444 151 A N 0.667 123.486 122.820 -0.001 0.000 2.169 151 A HA -0.023 4.297 4.320 -0.000 0.000 0.212 151 A C 0.054 177.657 177.584 0.032 0.000 1.153 151 A CA 0.255 52.304 52.037 0.020 0.000 0.756 151 A CB 0.066 19.078 19.000 0.021 0.000 0.813 151 A HN 0.311 nan 8.150 nan 0.000 0.471 152 D N -0.767 119.645 120.400 0.019 0.000 2.735 152 D HA -0.112 4.528 4.640 -0.000 0.000 0.235 152 D C -0.108 176.221 176.300 0.048 0.000 1.175 152 D CA 1.125 55.142 54.000 0.029 0.000 0.683 152 D CB -1.259 39.564 40.800 0.038 0.000 1.008 152 D HN 0.908 nan 8.370 nan 0.000 0.416 153 V N -2.467 117.470 119.914 0.038 0.000 3.141 153 V HA 0.855 4.975 4.120 -0.000 0.000 0.312 153 V C 0.558 176.661 176.094 0.015 0.000 1.157 153 V CA -0.244 62.090 62.300 0.056 0.000 1.041 153 V CB 2.009 33.887 31.823 0.090 0.000 1.071 153 V HN 0.276 nan 8.190 nan 0.000 0.441 154 S N 1.135 116.835 115.700 -0.000 0.000 2.589 154 S HA 0.544 5.014 4.470 -0.000 0.000 0.265 154 S C 1.446 176.021 174.600 -0.041 0.000 1.342 154 S CA 0.122 58.305 58.200 -0.028 0.000 1.005 154 S CB 1.020 64.189 63.200 -0.052 0.000 0.909 154 S HN 2.074 nan 8.310 nan 0.000 0.555 155 A N 1.376 124.164 122.820 -0.052 0.000 1.948 155 A HA -0.103 4.217 4.320 -0.000 0.000 0.220 155 A C 2.449 179.960 177.584 -0.121 0.000 1.177 155 A CA 2.307 54.297 52.037 -0.078 0.000 0.636 155 A CB -1.938 17.023 19.000 -0.064 0.000 0.815 155 A HN 1.205 nan 8.150 nan 0.000 0.449 156 T N -3.670 110.824 114.554 -0.100 0.000 2.942 156 T HA -0.036 4.314 4.350 -0.000 0.000 0.265 156 T C 1.968 176.628 174.700 -0.068 0.000 1.062 156 T CA 1.620 63.629 62.100 -0.152 0.000 1.139 156 T CB -0.422 68.454 68.868 0.013 0.000 0.883 156 T HN 0.275 nan 8.240 nan 0.000 0.468 157 S N 1.853 117.564 115.700 0.018 0.000 2.356 157 S HA 0.115 4.585 4.470 -0.000 0.000 0.223 157 S C 2.606 177.231 174.600 0.043 0.000 1.032 157 S CA 1.079 59.339 58.200 0.100 0.000 1.005 157 S CB -0.840 62.412 63.200 0.086 0.000 0.867 157 S HN 0.784 nan 8.310 nan 0.000 0.449 158 A N 1.230 124.022 122.820 -0.046 0.000 1.898 158 A HA 0.005 4.325 4.320 -0.000 0.000 0.216 158 A C 2.090 179.559 177.584 -0.192 0.000 1.181 158 A CA 1.091 53.071 52.037 -0.095 0.000 0.620 158 A CB -0.739 18.195 19.000 -0.110 0.000 0.819 158 A HN 0.375 nan 8.150 nan 0.000 0.442 159 L N -1.125 119.926 121.223 -0.286 0.000 1.997 159 L HA -0.228 4.112 4.340 -0.000 0.000 0.216 159 L C 2.410 179.052 176.870 -0.380 0.000 1.074 159 L CA 2.164 56.750 54.840 -0.424 0.000 0.763 159 L CB -0.851 40.855 42.059 -0.588 0.000 0.890 159 L HN 0.525 nan 8.230 nan 0.000 0.434 160 Y N -0.934 119.342 120.300 -0.039 0.000 2.314 160 Y HA -0.047 4.503 4.550 -0.000 0.000 0.293 160 Y C 2.406 178.297 175.900 -0.016 0.000 1.129 160 Y CA 0.815 58.911 58.100 -0.008 0.000 1.201 160 Y CB -1.313 37.155 38.460 0.013 0.000 0.999 160 Y HN 0.262 nan 8.280 nan 0.000 0.541 161 A N 0.145 123.024 122.820 0.098 0.000 1.845 161 A HA -0.165 4.154 4.320 -0.000 0.000 0.215 161 A C 2.217 179.795 177.584 -0.010 0.000 1.195 161 A CA 1.634 53.702 52.037 0.051 0.000 0.616 161 A CB -1.186 17.833 19.000 0.032 0.000 0.832 161 A HN 0.361 nan 8.150 nan 0.000 0.443 162 L N -0.055 121.099 121.223 -0.115 0.000 1.971 162 L HA -0.170 4.170 4.340 -0.000 0.000 0.215 162 L C 2.764 179.552 176.870 -0.138 0.000 1.072 162 L CA 2.538 57.252 54.840 -0.210 0.000 0.758 162 L CB -0.885 40.879 42.059 -0.492 0.000 0.889 162 L HN 0.380 nan 8.230 nan 0.000 0.433 163 A N -1.331 121.407 122.820 -0.137 0.000 2.024 163 A HA -0.274 4.046 4.320 -0.000 0.000 0.220 163 A C 2.307 179.989 177.584 0.163 0.000 1.164 163 A CA 1.830 53.973 52.037 0.176 0.000 0.643 163 A CB -0.728 18.442 19.000 0.283 0.000 0.806 163 A HN 0.665 nan 8.150 nan 0.000 0.451 164 E N -0.486 119.780 120.200 0.111 0.000 2.358 164 E HA -0.052 4.298 4.350 -0.000 0.000 0.195 164 E C 1.340 177.990 176.600 0.083 0.000 1.010 164 E CA 0.312 56.774 56.400 0.103 0.000 0.856 164 E CB 0.030 29.787 29.700 0.095 0.000 0.795 164 E HN 0.591 nan 8.360 nan 0.000 0.504 165 R N 0.132 120.677 120.500 0.076 0.000 2.546 165 R HA 0.173 4.513 4.340 -0.000 0.000 0.320 165 R C -0.322 176.030 176.300 0.085 0.000 1.021 165 R CA -0.062 56.079 56.100 0.067 0.000 1.088 165 R CB 1.119 31.448 30.300 0.048 0.000 1.278 165 R HN -0.091 nan 8.270 nan 0.000 0.557 166 T N 0.509 115.136 114.554 0.122 0.000 2.806 166 T HA 0.328 4.678 4.350 -0.000 0.000 0.290 166 T C 1.038 175.808 174.700 0.117 0.000 0.966 166 T CA -0.237 61.954 62.100 0.151 0.000 1.060 166 T CB 1.863 70.888 68.868 0.262 0.000 0.927 166 T HN 0.200 nan 8.240 nan 0.000 0.485 167 A N 5.868 128.745 122.820 0.095 0.000 1.844 167 A HA 0.249 4.569 4.320 -0.000 0.000 0.212 167 A C -1.013 176.615 177.584 0.072 0.000 1.221 167 A CA 0.302 52.383 52.037 0.073 0.000 0.607 167 A CB -1.344 17.690 19.000 0.057 0.000 0.878 167 A HN 0.634 nan 8.150 nan 0.000 0.451 168 P HA 0.223 nan 4.420 nan 0.000 0.271 168 P C -2.840 174.502 177.300 0.070 0.000 1.233 168 P CA -1.259 61.879 63.100 0.063 0.000 0.789 168 P CB -0.308 31.426 31.700 0.056 0.000 0.951 169 P HA 0.139 nan 4.420 nan 0.000 0.275 169 P C -0.814 176.522 177.300 0.061 0.000 1.276 169 P CA 0.223 63.371 63.100 0.079 0.000 0.782 169 P CB 0.469 32.227 31.700 0.095 0.000 0.851 170 V N 5.730 125.663 119.914 0.032 0.000 2.808 170 V HA 0.396 4.516 4.120 -0.000 0.000 0.308 170 V C 0.238 176.255 176.094 -0.129 0.000 1.099 170 V CA -0.721 61.529 62.300 -0.084 0.000 0.920 170 V CB 2.578 34.261 31.823 -0.234 0.000 1.014 170 V HN 0.369 nan 8.190 nan 0.000 0.425 171 I N 4.046 124.555 120.570 -0.101 0.000 2.377 171 I HA 0.480 4.649 4.170 -0.000 0.000 0.293 171 I C -1.178 174.888 176.117 -0.084 0.000 0.987 171 I CA -0.531 60.756 61.300 -0.022 0.000 1.185 171 I CB 1.357 39.377 38.000 0.033 0.000 1.341 171 I HN 0.497 nan 8.210 nan 0.000 0.455 172 Y N 4.397 124.789 120.300 0.154 0.000 2.409 172 Y HA 0.753 5.303 4.550 -0.000 0.000 0.339 172 Y C 0.228 176.182 175.900 0.090 0.000 1.033 172 Y CA -0.708 57.454 58.100 0.103 0.000 1.094 172 Y CB 2.012 40.482 38.460 0.016 0.000 1.210 172 Y HN 0.575 nan 8.280 nan 0.000 0.456 173 A N 1.861 124.840 122.820 0.264 0.000 2.520 173 A HA 0.802 5.122 4.320 -0.000 0.000 0.298 173 A C -1.925 175.712 177.584 0.089 0.000 1.051 173 A CA -0.705 51.429 52.037 0.162 0.000 0.690 173 A CB 1.236 20.372 19.000 0.227 0.000 1.281 173 A HN 0.461 nan 8.150 nan 0.000 0.402 174 V N 0.942 120.876 119.914 0.034 0.000 2.409 174 V HA 0.490 4.610 4.120 -0.000 0.000 0.291 174 V C -0.458 175.641 176.094 0.008 0.000 1.020 174 V CA -0.403 61.902 62.300 0.009 0.000 0.848 174 V CB 0.963 32.772 31.823 -0.023 0.000 0.990 174 V HN 1.025 nan 8.190 nan 0.000 0.430 175 C N 4.011 123.315 119.300 0.007 0.000 2.563 175 C HA 0.984 5.443 4.460 -0.000 0.000 0.314 175 C C 0.462 175.450 174.990 -0.005 0.000 1.199 175 C CA -0.648 58.369 59.018 -0.002 0.000 1.564 175 C CB 1.104 28.841 27.740 -0.005 0.000 2.173 175 C HN 1.022 nan 8.230 nan 0.000 0.485 176 A N 1.732 124.548 122.820 -0.008 0.000 2.485 176 A HA 0.856 5.176 4.320 -0.000 0.000 0.292 176 A C -1.114 176.465 177.584 -0.009 0.000 1.147 176 A CA -0.592 51.440 52.037 -0.008 0.000 0.750 176 A CB 0.635 19.631 19.000 -0.007 0.000 1.331 176 A HN 0.853 nan 8.150 nan 0.000 0.419 177 L N 1.797 123.014 121.223 -0.009 0.000 2.462 177 L HA 0.100 4.440 4.340 -0.000 0.000 0.272 177 L C 1.539 178.405 176.870 -0.007 0.000 1.166 177 L CA -0.179 54.656 54.840 -0.008 0.000 0.880 177 L CB 1.003 43.057 42.059 -0.008 0.000 1.142 177 L HN 0.968 nan 8.230 nan 0.000 0.473 178 S N 2.366 118.063 115.700 -0.006 0.000 2.368 178 S HA -0.120 4.349 4.470 -0.000 0.000 0.225 178 S C 1.167 175.765 174.600 -0.004 0.000 1.030 178 S CA 0.379 58.576 58.200 -0.005 0.000 0.999 178 S CB -0.244 62.953 63.200 -0.005 0.000 0.844 178 S HN 0.582 nan 8.310 nan 0.000 0.459 190 K N 1.238 121.640 120.400 0.003 0.000 2.328 190 K HA 0.463 4.783 4.320 -0.000 0.000 0.246 190 K C -0.387 176.216 176.600 0.005 0.000 0.955 190 K CA -0.598 55.691 56.287 0.003 0.000 0.817 190 K CB 2.438 34.937 32.500 -0.002 0.000 1.208 190 K HN 0.826 nan 8.250 nan 0.000 0.432 191 E N 3.096 123.300 120.200 0.006 0.000 2.290 191 E HA 0.137 4.487 4.350 -0.000 0.000 0.277 191 E C -0.501 176.097 176.600 -0.004 0.000 1.035 191 E CA -0.218 56.184 56.400 0.004 0.000 0.873 191 E CB 0.474 30.177 29.700 0.006 0.000 1.029 191 E HN 0.341 nan 8.360 nan 0.000 0.419 192 L N 2.637 123.854 121.223 -0.011 0.000 2.472 192 L HA 0.492 4.831 4.340 -0.000 0.000 0.256 192 L C 0.424 177.281 176.870 -0.022 0.000 1.111 192 L CA -0.829 54.001 54.840 -0.017 0.000 0.800 192 L CB 1.219 43.265 42.059 -0.021 0.000 1.286 192 L HN 0.432 nan 8.230 nan 0.000 0.479 193 T N -0.111 114.430 114.554 -0.020 0.000 2.921 193 T HA 0.346 4.696 4.350 -0.000 0.000 0.297 193 T C -0.592 174.096 174.700 -0.020 0.000 1.013 193 T CA -0.451 61.637 62.100 -0.021 0.000 0.990 193 T CB 1.935 70.796 68.868 -0.012 0.000 1.023 193 T HN 0.221 nan 8.240 nan 0.000 0.447 194 V N 5.348 125.246 119.914 -0.027 0.000 2.529 194 V HA 0.120 4.240 4.120 -0.000 0.000 0.292 194 V C 1.340 177.430 176.094 -0.007 0.000 1.028 194 V CA 0.188 62.477 62.300 -0.019 0.000 1.074 194 V CB 0.560 32.362 31.823 -0.034 0.000 0.958 194 V HN 0.734 nan 8.190 nan 0.000 0.481 195 R N 3.187 123.686 120.500 -0.002 0.000 2.103 195 R HA 0.472 4.812 4.340 -0.000 0.000 0.212 195 R C 0.469 176.775 176.300 0.010 0.000 1.107 195 R CA 1.054 57.156 56.100 0.002 0.000 1.025 195 R CB 0.121 30.419 30.300 -0.004 0.000 0.929 195 R HN 0.747 nan 8.270 nan 0.000 0.456 196 A N -0.197 122.625 122.820 0.004 0.000 2.572 196 A HA 0.665 4.985 4.320 -0.000 0.000 0.295 196 A C -1.016 176.564 177.584 -0.006 0.000 1.072 196 A CA -0.355 51.686 52.037 0.007 0.000 0.691 196 A CB 2.040 21.027 19.000 -0.022 0.000 1.291 196 A HN 0.047 nan 8.150 nan 0.000 0.404 197 S N -0.215 115.496 115.700 0.018 0.000 2.579 197 S HA 0.894 5.363 4.470 -0.000 0.000 0.272 197 S C -1.035 173.611 174.600 0.077 0.000 1.141 197 S CA 0.068 58.293 58.200 0.042 0.000 0.843 197 S CB 1.781 65.013 63.200 0.054 0.000 1.122 197 S HN 1.903 nan 8.310 nan 0.000 0.468 198 S N 0.535 116.308 115.700 0.122 0.000 2.558 198 S HA 0.721 5.191 4.470 -0.000 0.000 0.277 198 S C -1.376 173.367 174.600 0.238 0.000 1.143 198 S CA 0.012 58.329 58.200 0.195 0.000 0.865 198 S CB 1.200 64.474 63.200 0.124 0.000 1.102 198 S HN 1.319 nan 8.310 nan 0.000 0.454 199 A N 2.153 125.105 122.820 0.220 0.000 2.356 199 A HA 0.878 5.198 4.320 -0.000 0.000 0.323 199 A C 0.423 178.128 177.584 0.202 0.000 1.119 199 A CA -0.231 51.919 52.037 0.188 0.000 0.790 199 A CB 1.235 20.325 19.000 0.149 0.000 1.273 199 A HN 1.441 nan 8.150 nan 0.000 0.452 200 S N 0.701 116.509 115.700 0.180 0.000 2.633 200 S HA 0.438 4.908 4.470 -0.000 0.000 0.257 200 S C 1.611 176.285 174.600 0.123 0.000 1.265 200 S CA 0.185 58.487 58.200 0.172 0.000 0.980 200 S CB 0.163 63.460 63.200 0.162 0.000 1.017 200 S HN 2.067 nan 8.310 nan 0.000 0.577 201 A N 0.455 123.338 122.820 0.104 0.000 1.969 201 A HA -0.095 4.225 4.320 -0.000 0.000 0.223 201 A C 1.964 179.584 177.584 0.059 0.000 1.218 201 A CA 2.413 54.496 52.037 0.076 0.000 0.667 201 A CB -1.725 17.315 19.000 0.066 0.000 0.826 201 A HN 1.392 nan 8.150 nan 0.000 0.472 202 G N -2.451 106.385 108.800 0.060 0.000 2.801 202 G HA2 0.383 4.343 3.960 -0.000 0.000 0.213 202 G HA3 0.383 4.343 3.960 -0.000 0.000 0.213 202 G C 0.240 175.157 174.900 0.029 0.000 1.052 202 G CA 0.501 45.624 45.100 0.039 0.000 0.868 202 G HN 0.394 nan 8.290 nan 0.000 0.589 203 V N 1.963 121.913 119.914 0.060 0.000 2.617 203 V HA 0.091 4.210 4.120 -0.000 0.000 0.304 203 V C 1.028 177.125 176.094 0.005 0.000 1.040 203 V CA 0.349 62.691 62.300 0.069 0.000 1.149 203 V CB 1.092 32.999 31.823 0.140 0.000 0.914 203 V HN 0.111 nan 8.190 nan 0.000 0.487 204 K N 2.520 122.843 120.400 -0.128 0.000 2.367 204 K HA 0.164 4.484 4.320 -0.000 0.000 0.195 204 K C -0.016 176.486 176.600 -0.164 0.000 1.060 204 K CA 0.185 56.362 56.287 -0.184 0.000 1.022 204 K CB 0.234 32.552 32.500 -0.304 0.000 0.894 204 K HN 0.627 nan 8.250 nan 0.000 0.540 205 Y N 1.465 121.801 120.300 0.060 0.000 2.465 205 Y HA 0.095 4.644 4.550 -0.000 0.000 0.331 205 Y C 0.927 176.918 175.900 0.152 0.000 1.102 205 Y CA -0.007 58.151 58.100 0.096 0.000 1.358 205 Y CB 0.669 39.234 38.460 0.174 0.000 1.213 205 Y HN -0.216 nan 8.280 nan 0.000 0.525 206 S N 3.362 119.247 115.700 0.309 0.000 2.532 206 S HA 0.638 5.108 4.470 -0.000 0.000 0.301 206 S C -1.456 173.293 174.600 0.247 0.000 1.083 206 S CA -0.746 57.586 58.200 0.220 0.000 1.025 206 S CB 0.750 64.033 63.200 0.139 0.000 1.056 206 S HN 0.529 nan 8.310 nan 0.000 0.494 207 L N 4.716 126.002 121.223 0.104 0.000 2.313 207 L HA 0.487 4.826 4.340 -0.000 0.000 0.273 207 L C 0.132 177.014 176.870 0.020 0.000 1.028 207 L CA -0.020 54.819 54.840 -0.001 0.000 0.871 207 L CB 0.931 42.843 42.059 -0.245 0.000 1.242 207 L HN 0.764 nan 8.230 nan 0.000 0.434 208 S N 3.394 119.125 115.700 0.052 0.000 2.585 208 S HA 0.696 5.166 4.470 -0.000 0.000 0.273 208 S C 0.551 175.165 174.600 0.023 0.000 1.339 208 S CA -0.421 57.807 58.200 0.046 0.000 1.028 208 S CB 1.068 64.300 63.200 0.054 0.000 0.906 208 S HN 0.897 nan 8.310 nan 0.000 0.528 209 A N 1.594 124.431 122.820 0.028 0.000 2.540 209 A HA 0.522 4.842 4.320 -0.000 0.000 0.239 209 A C 1.496 179.087 177.584 0.012 0.000 1.061 209 A CA 0.199 52.247 52.037 0.018 0.000 0.758 209 A CB -1.230 17.785 19.000 0.025 0.000 0.991 209 A HN 2.348 nan 8.150 nan 0.000 0.502 210 G N 1.304 110.106 108.800 0.003 0.000 2.339 210 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.209 210 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.209 210 G C 0.557 175.455 174.900 -0.004 0.000 1.015 210 G CA 0.178 45.279 45.100 0.002 0.000 0.635 210 G HN 1.289 nan 8.290 nan 0.000 0.499 211 T N 5.375 119.923 114.554 -0.009 0.000 2.750 211 T HA 0.393 4.743 4.350 -0.000 0.000 0.277 211 T C -1.871 172.806 174.700 -0.038 0.000 0.996 211 T CA 0.713 62.800 62.100 -0.022 0.000 1.195 211 T CB 1.075 69.916 68.868 -0.045 0.000 0.963 211 T HN 0.402 nan 8.240 nan 0.000 0.516 212 P HA 0.268 nan 4.420 nan 0.000 0.279 212 P C -0.824 176.441 177.300 -0.058 0.000 1.239 212 P CA -0.423 62.660 63.100 -0.029 0.000 0.789 212 P CB 0.770 32.465 31.700 -0.008 0.000 0.933 213 V N 5.695 125.568 119.914 -0.067 0.000 2.347 213 V HA 0.253 4.373 4.120 -0.000 0.000 0.280 213 V C -2.028 174.046 176.094 -0.034 0.000 1.021 213 V CA -2.110 60.122 62.300 -0.113 0.000 0.847 213 V CB 0.997 32.733 31.823 -0.145 0.000 0.990 213 V HN 0.508 nan 8.190 nan 0.000 0.444 214 P HA 0.040 nan 4.420 nan 0.000 0.267 214 P C 0.384 177.741 177.300 0.095 0.000 1.201 214 P CA 0.051 63.202 63.100 0.084 0.000 0.775 214 P CB 0.629 32.432 31.700 0.173 0.000 0.854 215 D N 1.142 121.587 120.400 0.074 0.000 2.178 215 D HA -0.161 4.479 4.640 -0.000 0.000 0.201 215 D C 1.154 177.498 176.300 0.073 0.000 0.980 215 D CA 1.335 55.370 54.000 0.059 0.000 0.842 215 D CB -0.388 40.436 40.800 0.040 0.000 0.948 215 D HN 0.576 nan 8.370 nan 0.000 0.472 216 D N -0.488 119.974 120.400 0.103 0.000 2.347 216 D HA -0.142 4.497 4.640 -0.000 0.000 0.213 216 D C 0.866 177.236 176.300 0.116 0.000 0.985 216 D CA 0.063 54.120 54.000 0.095 0.000 0.879 216 D CB -0.451 40.406 40.800 0.096 0.000 0.919 216 D HN 0.227 nan 8.370 nan 0.000 0.526 217 H N 2.170 121.278 119.070 0.063 0.000 2.764 217 H HA 0.046 4.602 4.556 -0.000 0.000 0.341 217 H C -1.376 173.925 175.328 -0.046 0.000 1.072 217 H CA -1.056 54.994 56.048 0.004 0.000 1.444 217 H CB 1.787 31.495 29.762 -0.089 0.000 1.458 217 H HN -0.174 nan 8.280 nan 0.000 0.572 218 P HA -0.189 nan 4.420 nan 0.000 0.218 218 P C 0.983 178.237 177.300 -0.078 0.000 1.146 218 P CA 1.814 64.759 63.100 -0.258 0.000 0.820 218 P CB 0.026 31.489 31.700 -0.394 0.000 0.778 219 A N 0.192 123.110 122.820 0.164 0.000 1.897 219 A HA 0.034 4.353 4.320 -0.000 0.000 0.215 219 A C 2.441 180.051 177.584 0.044 0.000 1.181 219 A CA 1.844 53.941 52.037 0.101 0.000 0.620 219 A CB -1.414 17.668 19.000 0.136 0.000 0.821 219 A HN 0.211 nan 8.150 nan 0.000 0.443 220 A N 0.057 122.923 122.820 0.075 0.000 1.902 220 A HA -0.058 4.261 4.320 -0.000 0.000 0.217 220 A C 2.157 179.741 177.584 -0.000 0.000 1.181 220 A CA 1.478 53.533 52.037 0.029 0.000 0.623 220 A CB -0.695 18.332 19.000 0.044 0.000 0.818 220 A HN 0.472 nan 8.150 nan 0.000 0.443 221 L N -0.774 120.445 121.223 -0.006 0.000 2.013 221 L HA -0.286 4.054 4.340 -0.000 0.000 0.212 221 L C 3.140 179.979 176.870 -0.052 0.000 1.073 221 L CA 1.434 56.255 54.840 -0.032 0.000 0.753 221 L CB -0.819 41.211 42.059 -0.047 0.000 0.890 221 L HN 0.476 nan 8.230 nan 0.000 0.432 222 A N 0.030 122.810 122.820 -0.067 0.000 1.845 222 A HA -0.210 4.110 4.320 -0.000 0.000 0.215 222 A C 2.286 179.812 177.584 -0.096 0.000 1.195 222 A CA 1.542 53.522 52.037 -0.096 0.000 0.616 222 A CB -0.870 18.062 19.000 -0.113 0.000 0.832 222 A HN 0.345 nan 8.150 nan 0.000 0.443 223 L N -0.267 120.911 121.223 -0.074 0.000 1.952 223 L HA -0.288 4.052 4.340 -0.000 0.000 0.231 223 L C 2.371 179.207 176.870 -0.058 0.000 1.088 223 L CA 2.490 57.291 54.840 -0.064 0.000 0.802 223 L CB -0.512 41.523 42.059 -0.039 0.000 0.903 223 L HN 0.535 nan 8.230 nan 0.000 0.439 224 D N -1.285 119.090 120.400 -0.041 0.000 2.354 224 D HA -0.166 4.474 4.640 -0.000 0.000 0.216 224 D C 1.474 177.750 176.300 -0.040 0.000 0.970 224 D CA 1.602 55.581 54.000 -0.034 0.000 0.905 224 D CB 0.154 40.940 40.800 -0.022 0.000 0.903 224 D HN 0.593 nan 8.370 nan 0.000 0.508 225 T N -3.823 110.699 114.554 -0.053 0.000 3.043 225 T HA 0.226 4.576 4.350 -0.000 0.000 0.272 225 T C 0.862 175.517 174.700 -0.075 0.000 0.990 225 T CA -0.346 61.720 62.100 -0.056 0.000 0.897 225 T CB 0.130 68.966 68.868 -0.053 0.000 1.111 225 T HN 0.028 nan 8.240 nan 0.000 0.529 226 R N -0.126 120.318 120.500 -0.093 0.000 3.322 226 R HA -0.124 4.216 4.340 -0.000 0.000 0.253 226 R C -1.113 175.094 176.300 -0.155 0.000 0.987 226 R CA 0.350 56.374 56.100 -0.126 0.000 0.666 226 R CB -1.928 28.314 30.300 -0.097 0.000 1.072 226 R HN 0.472 nan 8.270 nan 0.000 0.447 227 L N -0.084 121.041 121.223 -0.163 0.000 2.457 227 L HA 0.448 4.788 4.340 -0.000 0.000 0.266 227 L C -2.400 174.359 176.870 -0.184 0.000 0.979 227 L CA -2.099 52.646 54.840 -0.158 0.000 0.857 227 L CB 1.713 43.711 42.059 -0.101 0.000 1.213 227 L HN -0.207 nan 8.230 nan 0.000 0.418 228 P HA 0.005 nan 4.420 nan 0.000 0.255 228 P C -0.789 176.444 177.300 -0.112 0.000 1.161 228 P CA 0.871 63.849 63.100 -0.202 0.000 0.768 228 P CB 0.153 31.768 31.700 -0.141 0.000 0.746 229 L N 2.746 123.901 121.223 -0.114 0.000 2.331 229 L HA 0.869 5.209 4.340 -0.000 0.000 0.268 229 L C 0.221 177.014 176.870 -0.128 0.000 1.015 229 L CA -0.879 53.895 54.840 -0.110 0.000 0.807 229 L CB 1.749 43.730 42.059 -0.130 0.000 1.293 229 L HN 0.275 nan 8.230 nan 0.000 0.451 230 A N 2.030 124.758 122.820 -0.152 0.000 2.547 230 A HA 0.663 4.983 4.320 -0.000 0.000 0.298 230 A C -1.474 175.954 177.584 -0.259 0.000 1.062 230 A CA -0.431 51.462 52.037 -0.240 0.000 0.748 230 A CB 1.650 20.610 19.000 -0.067 0.000 1.288 230 A HN 0.679 nan 8.150 nan 0.000 0.396 231 Q N 0.784 120.254 119.800 -0.551 0.000 2.939 231 Q HA 0.323 4.663 4.340 -0.000 0.000 0.274 231 Q C -1.930 173.853 176.000 -0.362 0.000 0.941 231 Q CA -0.938 54.696 55.803 -0.282 0.000 0.824 231 Q CB 0.255 28.908 28.738 -0.142 0.000 1.779 231 Q HN 0.450 nan 8.270 nan 0.000 0.470 232 D N 1.023 121.427 120.400 0.008 0.000 2.383 232 D HA 0.539 5.179 4.640 -0.000 0.000 0.252 232 D C -0.626 175.682 176.300 0.013 0.000 1.166 232 D CA 0.992 55.050 54.000 0.097 0.000 0.879 232 D CB 1.427 42.332 40.800 0.176 0.000 1.164 232 D HN 0.525 nan 8.370 nan 0.000 0.462 233 S N 0.966 116.684 115.700 0.029 0.000 3.287 233 S HA 0.647 5.117 4.470 -0.000 0.000 0.324 233 S C -1.883 172.864 174.600 0.245 0.000 1.205 233 S CA -0.723 57.522 58.200 0.075 0.000 1.020 233 S CB 0.342 63.433 63.200 -0.182 0.000 1.398 233 S HN 0.440 nan 8.310 nan 0.000 0.679 234 Y N -0.199 120.169 120.300 0.114 0.000 2.553 234 Y HA 0.799 5.349 4.550 -0.000 0.000 0.347 234 Y C -0.972 175.063 175.900 0.225 0.000 1.019 234 Y CA -1.389 56.801 58.100 0.149 0.000 1.032 234 Y CB 0.259 38.780 38.460 0.100 0.000 1.284 234 Y HN 0.223 nan 8.280 nan 0.000 0.466 235 V N 4.209 124.111 119.914 -0.020 0.000 2.439 235 V HA 0.223 4.343 4.120 -0.000 0.000 0.271 235 V C -2.000 173.766 176.094 -0.546 0.000 1.040 235 V CA -1.391 60.544 62.300 -0.608 0.000 1.002 235 V CB 0.560 31.793 31.823 -0.983 0.000 1.000 235 V HN 0.685 nan 8.190 nan 0.000 0.477 236 P HA 0.223 nan 4.420 nan 0.000 0.219 236 P C -0.318 176.826 177.300 -0.260 0.000 1.832 236 P CA -0.486 62.448 63.100 -0.277 0.000 1.014 236 P CB -0.244 31.215 31.700 -0.400 0.000 1.939 237 F N 1.897 121.792 119.950 -0.091 0.000 2.629 237 F HA -0.022 4.505 4.527 -0.000 0.000 0.377 237 F C 2.280 178.060 175.800 -0.033 0.000 1.101 237 F CA 0.186 58.140 58.000 -0.077 0.000 1.301 237 F CB 0.397 39.360 39.000 -0.061 0.000 1.062 237 F HN 0.229 nan 8.300 nan 0.000 0.583 238 R N -0.217 120.380 120.500 0.161 0.000 2.328 238 R HA -0.097 4.243 4.340 -0.000 0.000 0.207 238 R C 1.660 178.012 176.300 0.085 0.000 1.056 238 R CA 1.175 57.327 56.100 0.087 0.000 1.016 238 R CB -0.691 29.643 30.300 0.057 0.000 0.872 238 R HN 0.615 nan 8.270 nan 0.000 0.471 239 S N -0.610 115.154 115.700 0.107 0.000 2.453 239 S HA 0.122 4.592 4.470 -0.000 0.000 0.231 239 S C 1.670 176.306 174.600 0.060 0.000 1.005 239 S CA 0.484 58.720 58.200 0.059 0.000 0.949 239 S CB 0.088 63.300 63.200 0.020 0.000 0.774 239 S HN 0.660 nan 8.310 nan 0.000 0.510 240 G N 1.284 110.142 108.800 0.096 0.000 2.278 240 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.210 240 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.210 240 G C 0.175 175.133 174.900 0.096 0.000 1.000 240 G CA -0.084 45.064 45.100 0.081 0.000 0.635 240 G HN 0.696 nan 8.290 nan 0.000 0.495 241 R N 1.484 122.047 120.500 0.105 0.000 2.484 241 R HA 0.438 4.778 4.340 -0.000 0.000 0.293 241 R C 0.532 176.974 176.300 0.237 0.000 1.023 241 R CA 0.265 56.427 56.100 0.104 0.000 1.037 241 R CB 0.170 30.470 30.300 0.000 0.000 0.951 241 R HN 0.461 nan 8.270 nan 0.000 0.418 245 A N 0.697 123.620 122.820 0.172 0.000 2.586 245 A HA 0.609 4.929 4.320 -0.000 0.000 0.291 245 A C -2.164 175.534 177.584 0.190 0.000 1.062 245 A CA -0.740 51.405 52.037 0.179 0.000 0.666 245 A CB 0.835 19.957 19.000 0.203 0.000 1.281 245 A HN 0.461 nan 8.150 nan 0.000 0.421 246 Y N 1.006 121.331 120.300 0.041 0.000 2.335 246 Y HA 0.524 5.074 4.550 -0.000 0.000 0.331 246 Y C -0.291 175.572 175.900 -0.062 0.000 1.094 246 Y CA 0.077 58.174 58.100 -0.005 0.000 1.253 246 Y CB 1.121 39.577 38.460 -0.007 0.000 1.203 246 Y HN 0.500 nan 8.280 nan 0.000 0.508 247 V N 6.428 125.995 119.914 -0.578 0.000 2.495 247 V HA 0.269 4.389 4.120 -0.000 0.000 0.298 247 V C -0.817 174.902 176.094 -0.625 0.000 1.031 247 V CA -0.935 61.020 62.300 -0.574 0.000 0.871 247 V CB 1.727 33.238 31.823 -0.519 0.000 0.988 247 V HN 0.744 nan 8.190 nan 0.000 0.432 248 D N 3.872 124.019 120.400 -0.421 0.000 2.469 248 D HA 0.585 5.225 4.640 -0.000 0.000 0.251 248 D C -0.624 175.565 176.300 -0.185 0.000 1.173 248 D CA -0.206 53.645 54.000 -0.249 0.000 0.882 248 D CB 2.021 42.773 40.800 -0.080 0.000 1.129 248 D HN 0.680 nan 8.370 nan 0.000 0.549 249 A N 3.926 126.651 122.820 -0.158 0.000 2.288 249 A HA 0.566 4.886 4.320 -0.000 0.000 0.320 249 A C -1.321 176.259 177.584 -0.007 0.000 1.217 249 A CA -0.730 51.248 52.037 -0.098 0.000 0.840 249 A CB 0.487 19.409 19.000 -0.130 0.000 1.179 249 A HN 0.547 nan 8.150 nan 0.000 0.504 250 F N 6.166 126.061 119.950 -0.092 0.000 2.382 250 F HA 0.542 5.069 4.527 -0.000 0.000 0.361 250 F C -2.345 173.414 175.800 -0.069 0.000 1.109 250 F CA -2.284 55.668 58.000 -0.079 0.000 1.031 250 F CB 2.080 41.028 39.000 -0.088 0.000 1.234 250 F HN 0.359 nan 8.300 nan 0.000 0.445 251 P HA 0.249 nan 4.420 nan 0.000 0.284 251 P C -1.481 175.677 177.300 -0.236 0.000 1.253 251 P CA -0.011 62.950 63.100 -0.231 0.000 0.800 251 P CB 1.982 33.536 31.700 -0.243 0.000 0.961 252 E N 2.215 122.385 120.200 -0.050 0.000 2.359 252 E HA 0.330 4.680 4.350 -0.000 0.000 0.223 252 E C -0.363 176.233 176.600 -0.007 0.000 0.877 252 E CA -1.182 55.216 56.400 -0.002 0.000 0.887 252 E CB 0.443 30.220 29.700 0.128 0.000 1.890 252 E HN 0.267 nan 8.360 nan 0.000 0.419 253 R N 1.217 121.724 120.500 0.011 0.000 2.998 253 R HA -0.074 4.265 4.340 -0.000 0.000 0.274 253 R C -0.513 175.787 176.300 -0.001 0.000 1.393 253 R CA 0.559 56.660 56.100 0.001 0.000 0.983 253 R CB -0.317 29.987 30.300 0.007 0.000 1.111 253 R HN 0.697 nan 8.270 nan 0.000 0.514 254 Q N -0.554 119.240 119.800 -0.009 0.000 2.311 254 Q HA -0.184 4.155 4.340 -0.000 0.000 0.178 254 Q C -0.867 175.130 176.000 -0.006 0.000 0.596 254 Q CA 1.852 57.650 55.803 -0.009 0.000 1.377 254 Q CB -0.705 28.029 28.738 -0.007 0.000 1.372 254 Q HN 0.838 nan 8.270 nan 0.000 0.896 255 R N -0.900 119.600 120.500 0.001 0.000 2.828 255 R HA 0.810 5.150 4.340 -0.000 0.000 0.264 255 R C -1.107 175.198 176.300 0.009 0.000 1.022 255 R CA -0.335 55.769 56.100 0.005 0.000 1.021 255 R CB 2.392 32.699 30.300 0.011 0.000 1.163 255 R HN -0.015 nan 8.270 nan 0.000 0.494 256 V N 3.404 123.324 119.914 0.010 0.000 2.638 256 V HA 0.490 4.609 4.120 -0.000 0.000 0.306 256 V C -1.510 174.602 176.094 0.030 0.000 1.052 256 V CA -0.759 61.550 62.300 0.015 0.000 0.885 256 V CB 1.792 33.608 31.823 -0.012 0.000 0.999 256 V HN 0.527 nan 8.190 nan 0.000 0.424 257 L N 6.997 128.258 121.223 0.063 0.000 2.282 257 L HA 0.791 5.131 4.340 -0.000 0.000 0.288 257 L C -0.685 176.205 176.870 0.034 0.000 1.033 257 L CA -0.571 54.302 54.840 0.055 0.000 0.807 257 L CB 1.761 43.854 42.059 0.056 0.000 1.209 257 L HN 0.464 nan 8.230 nan 0.000 0.423 258 V N 0.828 120.749 119.914 0.011 0.000 2.789 258 V HA 0.676 4.796 4.120 -0.000 0.000 0.311 258 V C -0.323 175.690 176.094 -0.134 0.000 1.073 258 V CA -0.656 61.561 62.300 -0.137 0.000 0.921 258 V CB 2.066 33.729 31.823 -0.266 0.000 1.009 258 V HN 0.814 nan 8.190 nan 0.000 0.426 259 S N 2.159 117.676 115.700 -0.306 0.000 2.513 259 S HA 0.864 5.334 4.470 -0.000 0.000 0.299 259 S C -1.193 173.091 174.600 -0.527 0.000 1.087 259 S CA -0.590 57.413 58.200 -0.329 0.000 1.012 259 S CB 1.576 64.644 63.200 -0.219 0.000 1.044 259 S HN 0.415 nan 8.310 nan 0.000 0.485 260 F N 1.072 120.900 119.950 -0.203 0.000 2.434 260 F HA 0.607 5.134 4.527 -0.000 0.000 0.355 260 F C 0.485 176.226 175.800 -0.098 0.000 1.115 260 F CA -0.799 57.124 58.000 -0.128 0.000 1.010 260 F CB 1.489 40.404 39.000 -0.141 0.000 1.234 260 F HN 0.862 nan 8.300 nan 0.000 0.439 261 A N 5.743 128.626 122.820 0.106 0.000 2.350 261 A HA 0.621 4.941 4.320 -0.000 0.000 0.293 261 A C -0.376 177.285 177.584 0.128 0.000 1.231 261 A CA -0.446 51.654 52.037 0.105 0.000 0.883 261 A CB -0.172 18.913 19.000 0.142 0.000 1.133 261 A HN 0.792 nan 8.150 nan 0.000 0.533 262 L N 4.429 125.718 121.223 0.109 0.000 2.290 262 L HA 0.325 4.665 4.340 -0.000 0.000 0.284 262 L C -1.837 175.090 176.870 0.094 0.000 1.078 262 L CA -1.821 53.086 54.840 0.111 0.000 0.815 262 L CB 0.424 42.561 42.059 0.129 0.000 1.162 262 L HN 0.474 nan 8.230 nan 0.000 0.435 263 P HA 0.000 nan 4.420 nan 0.000 0.216 263 P CA 0.000 63.139 63.100 0.066 0.000 0.800 263 P CB 0.000 31.737 31.700 0.061 0.000 0.726