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 3dti_1_A DATA FIRST_RESID 8 DATA SEQUENCE PTALAAAKAR MRELAASYGA GLPGRDTHSL MHGLDGITLT FMPMGQRDGA DATA SEQUENCE YDPEHHVILI NSQVRPERQR FTLAHEISHA LLLGDDDLLS DLHDEYEGDR DATA SEQUENCE LEQVIETLCN VGAAALLMPA ELIDDLLTRF GPTGRALAEL ARRADVSATS DATA SEQUENCE ALYALAERTA PPVIYAVCAL SXXXXXXXXX XXXXLTVRAS SASAGVKYSL DATA SEQUENCE SAGTPVPDDH PAALALDTRL PLAQDSYVPF RSGRRMPAYV 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 0.000 177.312 177.300 0.020 0.000 1.155 8 P CA 0.000 63.110 63.100 0.017 0.000 0.800 8 P CB 0.000 31.710 31.700 0.017 0.000 0.726 9 T N -1.666 112.903 114.554 0.025 0.000 2.701 9 T HA 0.559 4.909 4.350 -0.000 0.000 0.303 9 T C 1.264 175.994 174.700 0.050 0.000 1.030 9 T CA 0.311 62.431 62.100 0.033 0.000 1.010 9 T CB 0.417 69.308 68.868 0.039 0.000 1.007 9 T HN 0.577 nan 8.240 nan 0.000 0.532 10 A N 0.955 123.820 122.820 0.075 0.000 1.825 10 A HA 0.051 4.371 4.320 -0.000 0.000 0.214 10 A C 2.242 179.897 177.584 0.118 0.000 1.206 10 A CA 1.424 53.533 52.037 0.120 0.000 0.609 10 A CB -1.255 17.867 19.000 0.204 0.000 0.851 10 A HN 0.805 nan 8.150 nan 0.000 0.445 11 L N 0.152 121.469 121.223 0.157 0.000 2.010 11 L HA -0.249 4.091 4.340 -0.000 0.000 0.219 11 L C 2.712 179.600 176.870 0.031 0.000 1.077 11 L CA 2.700 57.583 54.840 0.072 0.000 0.773 11 L CB -1.441 40.671 42.059 0.088 0.000 0.892 11 L HN 0.448 nan 8.230 nan 0.000 0.436 12 A N -0.924 121.920 122.820 0.040 0.000 1.917 12 A HA -0.173 4.147 4.320 -0.000 0.000 0.219 12 A C 2.405 180.001 177.584 0.020 0.000 1.182 12 A CA 2.518 54.571 52.037 0.026 0.000 0.633 12 A CB -1.098 17.919 19.000 0.028 0.000 0.819 12 A HN 0.648 nan 8.150 nan 0.000 0.448 13 A N -0.615 122.220 122.820 0.026 0.000 1.930 13 A HA 0.328 4.648 4.320 -0.000 0.000 0.215 13 A C 2.490 180.081 177.584 0.011 0.000 1.176 13 A CA 1.626 53.675 52.037 0.020 0.000 0.632 13 A CB -0.958 18.057 19.000 0.025 0.000 0.819 13 A HN 1.041 nan 8.150 nan 0.000 0.445 14 A N 0.370 123.197 122.820 0.011 0.000 1.883 14 A HA -0.227 4.093 4.320 -0.000 0.000 0.217 14 A C 2.090 179.657 177.584 -0.029 0.000 1.186 14 A CA 2.067 54.095 52.037 -0.014 0.000 0.624 14 A CB -0.521 18.457 19.000 -0.038 0.000 0.822 14 A HN 0.530 nan 8.150 nan 0.000 0.444 15 K N -0.374 120.011 120.400 -0.024 0.000 2.063 15 K HA -0.098 4.222 4.320 -0.000 0.000 0.208 15 K C 2.295 178.885 176.600 -0.016 0.000 1.048 15 K CA 1.243 57.515 56.287 -0.025 0.000 0.928 15 K CB -0.370 32.123 32.500 -0.013 0.000 0.713 15 K HN 0.468 nan 8.250 nan 0.000 0.442 16 A N 1.400 124.218 122.820 -0.005 0.000 1.902 16 A HA -0.225 4.095 4.320 -0.000 0.000 0.217 16 A C 2.110 179.692 177.584 -0.004 0.000 1.181 16 A CA 1.844 53.882 52.037 0.001 0.000 0.623 16 A CB -0.474 18.530 19.000 0.007 0.000 0.818 16 A HN 0.203 nan 8.150 nan 0.000 0.443 17 R N -0.952 119.544 120.500 -0.007 0.000 2.070 17 R HA -0.132 4.208 4.340 -0.000 0.000 0.233 17 R C 2.096 178.384 176.300 -0.019 0.000 1.137 17 R CA 2.182 58.276 56.100 -0.010 0.000 0.945 17 R CB -0.531 29.764 30.300 -0.009 0.000 0.845 17 R HN 0.424 nan 8.270 nan 0.000 0.430 18 M N 0.520 120.100 119.600 -0.034 0.000 2.267 18 M HA -0.096 4.384 4.480 -0.000 0.000 0.263 18 M C 1.829 178.104 176.300 -0.042 0.000 1.063 18 M CA 1.617 56.886 55.300 -0.052 0.000 1.090 18 M CB -0.055 32.500 32.600 -0.076 0.000 1.392 18 M HN 0.122 nan 8.290 nan 0.000 0.422 19 R N -0.136 120.348 120.500 -0.026 0.000 2.070 19 R HA -0.154 4.186 4.340 -0.000 0.000 0.233 19 R C 2.137 178.433 176.300 -0.006 0.000 1.137 19 R CA 2.101 58.193 56.100 -0.013 0.000 0.945 19 R CB -0.589 29.709 30.300 -0.002 0.000 0.845 19 R HN 0.551 nan 8.270 nan 0.000 0.430 20 E N 0.710 120.908 120.200 -0.003 0.000 2.070 20 E HA -0.212 4.138 4.350 -0.000 0.000 0.197 20 E C 2.129 178.733 176.600 0.008 0.000 1.004 20 E CA 1.277 57.679 56.400 0.004 0.000 0.805 20 E CB -0.190 29.512 29.700 0.004 0.000 0.744 20 E HN 0.294 nan 8.360 nan 0.000 0.451 21 L N 0.604 121.827 121.223 -0.001 0.000 2.042 21 L HA -0.228 4.112 4.340 -0.000 0.000 0.210 21 L C 2.682 179.567 176.870 0.025 0.000 1.076 21 L CA 1.026 55.870 54.840 0.006 0.000 0.749 21 L CB -0.766 41.283 42.059 -0.017 0.000 0.893 21 L HN 0.161 nan 8.230 nan 0.000 0.432 22 A N 0.574 123.394 122.820 -0.001 0.000 1.869 22 A HA -0.296 4.023 4.320 -0.000 0.000 0.218 22 A C 2.590 180.216 177.584 0.069 0.000 1.203 22 A CA 2.333 54.381 52.037 0.018 0.000 0.638 22 A CB -1.006 17.985 19.000 -0.014 0.000 0.831 22 A HN 0.427 nan 8.150 nan 0.000 0.450 23 A N -0.708 122.136 122.820 0.039 0.000 1.958 23 A HA -0.165 4.155 4.320 -0.000 0.000 0.221 23 A C 2.422 180.030 177.584 0.041 0.000 1.178 23 A CA 2.509 54.568 52.037 0.036 0.000 0.642 23 A CB -0.902 18.111 19.000 0.021 0.000 0.816 23 A HN 0.540 nan 8.150 nan 0.000 0.453 24 S N -1.886 113.843 115.700 0.049 0.000 2.326 24 S HA -0.094 4.375 4.470 -0.000 0.000 0.211 24 S C 1.740 176.373 174.600 0.056 0.000 1.031 24 S CA 1.061 59.285 58.200 0.040 0.000 0.985 24 S CB -0.877 62.347 63.200 0.040 0.000 0.961 24 S HN 0.660 nan 8.310 nan 0.000 0.436 25 Y N 2.302 122.581 120.300 -0.035 0.000 2.003 25 Y HA -0.332 4.218 4.550 -0.000 0.000 0.261 25 Y C 2.279 178.156 175.900 -0.038 0.000 1.211 25 Y CA 1.930 60.005 58.100 -0.042 0.000 1.098 25 Y CB -0.901 37.529 38.460 -0.050 0.000 0.925 25 Y HN 0.302 nan 8.280 nan 0.000 0.498 26 G N -1.512 107.372 108.800 0.140 0.000 2.880 26 G HA2 0.145 4.105 3.960 -0.000 0.000 0.209 26 G HA3 0.145 4.105 3.960 -0.000 0.000 0.209 26 G C 1.498 176.392 174.900 -0.010 0.000 1.157 26 G CA 0.398 45.529 45.100 0.052 0.000 0.779 26 G HN 0.657 nan 8.290 nan 0.000 0.539 27 A N 0.635 123.447 122.820 -0.013 0.000 2.014 27 A HA 0.294 4.613 4.320 -0.000 0.000 0.218 27 A C 2.310 179.863 177.584 -0.051 0.000 1.163 27 A CA 1.361 53.385 52.037 -0.021 0.000 0.652 27 A CB -0.281 18.714 19.000 -0.010 0.000 0.808 27 A HN 0.392 nan 8.150 nan 0.000 0.449 28 G N -0.705 108.038 108.800 -0.095 0.000 3.279 28 G HA2 0.412 4.372 3.960 -0.000 0.000 0.230 28 G HA3 0.412 4.372 3.960 -0.000 0.000 0.230 28 G C 0.200 175.012 174.900 -0.147 0.000 1.230 28 G CA -0.112 44.913 45.100 -0.127 0.000 0.891 28 G HN 0.345 nan 8.290 nan 0.000 0.518 29 L N 0.303 121.461 121.223 -0.109 0.000 2.319 29 L HA 0.404 4.744 4.340 -0.000 0.000 0.267 29 L C -1.712 175.138 176.870 -0.033 0.000 1.011 29 L CA -2.015 52.775 54.840 -0.083 0.000 0.818 29 L CB 2.800 44.814 42.059 -0.075 0.000 1.316 29 L HN -0.111 nan 8.230 nan 0.000 0.432 30 P HA 0.232 nan 4.420 nan 0.000 0.220 30 P C 0.151 177.457 177.300 0.011 0.000 1.793 30 P CA 0.188 63.289 63.100 0.002 0.000 0.917 30 P CB 0.243 31.949 31.700 0.010 0.000 1.755 31 G N 1.546 110.354 108.800 0.012 0.000 2.500 31 G HA2 -0.156 3.804 3.960 -0.000 0.000 0.209 31 G HA3 -0.156 3.804 3.960 -0.000 0.000 0.209 31 G C -0.150 174.770 174.900 0.034 0.000 1.283 31 G CA -0.781 44.333 45.100 0.023 0.000 0.960 31 G HN 0.247 nan 8.290 nan 0.000 0.528 32 R N 0.629 121.156 120.500 0.044 0.000 2.592 32 R HA 0.215 4.555 4.340 -0.000 0.000 0.439 32 R C 0.361 176.700 176.300 0.065 0.000 0.995 32 R CA 0.339 56.474 56.100 0.058 0.000 1.141 32 R CB 0.049 30.382 30.300 0.055 0.000 1.495 32 R HN 0.863 nan 8.270 nan 0.000 0.579 33 D N -0.049 120.390 120.400 0.064 0.000 2.362 33 D HA -0.019 4.621 4.640 -0.000 0.000 0.238 33 D C 0.731 177.090 176.300 0.099 0.000 1.212 33 D CA 0.097 54.142 54.000 0.075 0.000 0.902 33 D CB 0.852 41.696 40.800 0.074 0.000 1.180 33 D HN -0.245 nan 8.370 nan 0.000 0.445 34 T N -0.199 114.420 114.554 0.108 0.000 2.570 34 T HA -0.291 4.059 4.350 -0.000 0.000 0.266 34 T C 1.596 176.405 174.700 0.183 0.000 1.071 34 T CA 1.893 64.073 62.100 0.134 0.000 1.172 34 T CB -0.752 68.186 68.868 0.117 0.000 0.864 34 T HN 0.611 nan 8.240 nan 0.000 0.421 35 H N -0.047 119.061 119.070 0.064 0.000 2.457 35 H HA -0.068 4.488 4.556 -0.000 0.000 0.297 35 H C 2.624 178.005 175.328 0.088 0.000 1.092 35 H CA 1.328 57.416 56.048 0.067 0.000 1.309 35 H CB 0.004 29.783 29.762 0.029 0.000 1.382 35 H HN 0.322 nan 8.280 nan 0.000 0.535 36 S N 0.210 115.940 115.700 0.050 0.000 2.356 36 S HA -0.098 4.372 4.470 -0.000 0.000 0.223 36 S C 2.262 176.892 174.600 0.050 0.000 1.032 36 S CA 1.011 59.217 58.200 0.010 0.000 1.005 36 S CB -0.250 62.973 63.200 0.039 0.000 0.867 36 S HN 0.459 nan 8.310 nan 0.000 0.449 37 L N 0.443 121.730 121.223 0.106 0.000 2.201 37 L HA -0.052 4.288 4.340 -0.000 0.000 0.212 37 L C 2.630 179.611 176.870 0.184 0.000 1.105 37 L CA 0.993 55.940 54.840 0.177 0.000 0.775 37 L CB -0.632 41.526 42.059 0.165 0.000 0.913 37 L HN 0.368 nan 8.230 nan 0.000 0.440 38 M N -1.154 118.529 119.600 0.139 0.000 2.156 38 M HA -0.170 4.310 4.480 -0.000 0.000 0.264 38 M C 2.388 178.751 176.300 0.105 0.000 1.067 38 M CA 1.467 56.852 55.300 0.141 0.000 1.131 38 M CB -0.618 32.099 32.600 0.195 0.000 1.368 38 M HN 0.268 nan 8.290 nan 0.000 0.416 39 H N -0.146 118.873 119.070 -0.085 0.000 2.491 39 H HA -0.065 4.491 4.556 -0.000 0.000 0.290 39 H C 1.858 177.130 175.328 -0.093 0.000 1.050 39 H CA 1.168 57.146 56.048 -0.117 0.000 1.309 39 H CB 0.188 29.829 29.762 -0.202 0.000 1.392 39 H HN 0.416 nan 8.280 nan 0.000 0.554 40 G N 0.763 109.477 108.800 -0.144 0.000 2.534 40 G HA2 -0.038 3.922 3.960 -0.000 0.000 0.217 40 G HA3 -0.038 3.922 3.960 -0.000 0.000 0.217 40 G C 0.738 175.543 174.900 -0.157 0.000 1.128 40 G CA -0.305 44.605 45.100 -0.318 0.000 0.784 40 G HN 0.213 nan 8.290 nan 0.000 0.542 41 L N 2.033 123.267 121.223 0.018 0.000 2.678 41 L HA 0.083 4.423 4.340 -0.000 0.000 0.276 41 L C -0.166 176.698 176.870 -0.009 0.000 1.142 41 L CA -0.502 54.377 54.840 0.065 0.000 0.961 41 L CB 0.306 42.406 42.059 0.068 0.000 1.291 41 L HN -0.062 nan 8.230 nan 0.000 0.476 42 D N 4.205 124.598 120.400 -0.012 0.000 2.367 42 D HA 0.160 4.800 4.640 -0.000 0.000 0.255 42 D C 1.035 177.320 176.300 -0.025 0.000 1.300 42 D CA 0.548 54.522 54.000 -0.043 0.000 0.959 42 D CB 0.459 41.235 40.800 -0.040 0.000 1.064 42 D HN 0.688 nan 8.370 nan 0.000 0.509 43 G N 4.007 112.792 108.800 -0.026 0.000 2.372 43 G HA2 -0.246 3.713 3.960 -0.000 0.000 0.290 43 G HA3 -0.246 3.713 3.960 -0.000 0.000 0.290 43 G C 0.137 175.037 174.900 -0.001 0.000 0.965 43 G CA 0.057 45.145 45.100 -0.020 0.000 1.263 43 G HN 0.558 nan 8.290 nan 0.000 0.498 44 I N 0.087 120.676 120.570 0.031 0.000 2.582 44 I HA 0.262 4.432 4.170 -0.000 0.000 0.292 44 I C 0.578 176.737 176.117 0.071 0.000 1.066 44 I CA -0.818 60.524 61.300 0.071 0.000 1.053 44 I CB 2.200 40.241 38.000 0.068 0.000 1.241 44 I HN 0.115 nan 8.210 nan 0.000 0.421 45 T N 6.792 121.402 114.554 0.094 0.000 2.834 45 T HA 0.324 4.674 4.350 -0.000 0.000 0.298 45 T C -0.404 174.318 174.700 0.037 0.000 0.966 45 T CA 0.225 62.369 62.100 0.072 0.000 1.141 45 T CB 0.196 69.115 68.868 0.085 0.000 0.905 45 T HN 0.286 nan 8.240 nan 0.000 0.535 46 L N 4.001 125.233 121.223 0.016 0.000 2.406 46 L HA 0.561 4.901 4.340 -0.000 0.000 0.272 46 L C -0.744 176.072 176.870 -0.090 0.000 0.980 46 L CA -0.309 54.494 54.840 -0.060 0.000 0.831 46 L CB 1.665 43.713 42.059 -0.020 0.000 1.253 46 L HN 0.605 nan 8.230 nan 0.000 0.406 47 T N 4.031 118.450 114.554 -0.226 0.000 2.916 47 T HA 0.547 4.897 4.350 -0.000 0.000 0.298 47 T C -1.063 173.438 174.700 -0.331 0.000 1.031 47 T CA -0.232 61.784 62.100 -0.140 0.000 0.993 47 T CB 1.148 69.988 68.868 -0.046 0.000 1.045 47 T HN 0.204 nan 8.240 nan 0.000 0.454 48 F N 4.140 124.107 119.950 0.028 0.000 2.426 48 F HA 0.721 5.248 4.527 -0.000 0.000 0.348 48 F C 0.437 176.248 175.800 0.018 0.000 1.124 48 F CA -0.984 57.031 58.000 0.025 0.000 1.008 48 F CB 1.031 40.046 39.000 0.025 0.000 1.139 48 F HN 0.425 nan 8.300 nan 0.000 0.452 49 M N 1.832 121.523 119.600 0.152 0.000 2.948 49 M HA 0.720 5.200 4.480 -0.000 0.000 0.278 49 M C -3.104 173.243 176.300 0.079 0.000 1.293 49 M CA -2.366 52.993 55.300 0.097 0.000 0.777 49 M CB 2.041 34.672 32.600 0.053 0.000 1.713 49 M HN -0.001 nan 8.290 nan 0.000 0.444 50 P HA 0.407 nan 4.420 nan 0.000 0.287 50 P C -0.881 176.434 177.300 0.026 0.000 1.294 50 P CA -0.079 63.045 63.100 0.040 0.000 0.776 50 P CB 0.487 32.206 31.700 0.031 0.000 0.889 51 M N 1.879 121.494 119.600 0.025 0.000 2.502 51 M HA 0.290 4.770 4.480 -0.000 0.000 0.351 51 M C 1.133 177.440 176.300 0.012 0.000 1.118 51 M CA 0.056 55.364 55.300 0.014 0.000 0.952 51 M CB 0.364 32.971 32.600 0.012 0.000 1.424 51 M HN 0.586 nan 8.290 nan 0.000 0.529 52 G N 1.281 110.090 108.800 0.015 0.000 2.559 52 G HA2 -0.329 3.631 3.960 -0.000 0.000 0.282 52 G HA3 -0.329 3.631 3.960 -0.000 0.000 0.282 52 G C 0.412 175.320 174.900 0.014 0.000 1.177 52 G CA 0.337 45.444 45.100 0.012 0.000 0.960 52 G HN 0.387 nan 8.290 nan 0.000 0.540 53 Q N 0.839 120.645 119.800 0.010 0.000 2.360 53 Q HA 0.333 4.672 4.340 -0.000 0.000 0.202 53 Q C 1.499 177.507 176.000 0.013 0.000 0.915 53 Q CA 0.335 56.144 55.803 0.011 0.000 0.943 53 Q CB 0.294 29.036 28.738 0.007 0.000 1.064 53 Q HN 0.500 nan 8.270 nan 0.000 0.511 54 R N 0.757 121.265 120.500 0.013 0.000 2.389 54 R HA 0.031 4.371 4.340 -0.000 0.000 0.295 54 R C 0.111 176.425 176.300 0.024 0.000 1.075 54 R CA 0.078 56.186 56.100 0.014 0.000 1.005 54 R CB 0.503 30.807 30.300 0.007 0.000 0.987 54 R HN 0.192 nan 8.270 nan 0.000 0.452 55 D N 2.079 122.496 120.400 0.029 0.000 2.120 55 D HA 0.039 4.679 4.640 -0.000 0.000 0.202 55 D C 0.444 176.772 176.300 0.047 0.000 0.972 55 D CA 1.222 55.249 54.000 0.046 0.000 0.837 55 D CB 0.367 41.198 40.800 0.052 0.000 0.989 55 D HN 0.716 nan 8.370 nan 0.000 0.469 56 G N -0.350 108.471 108.800 0.036 0.000 2.503 56 G HA2 0.488 4.447 3.960 -0.000 0.000 0.305 56 G HA3 0.488 4.447 3.960 -0.000 0.000 0.305 56 G C -1.797 173.111 174.900 0.013 0.000 1.575 56 G CA -0.033 45.078 45.100 0.019 0.000 0.890 56 G HN 0.284 nan 8.290 nan 0.000 0.612 57 A N 0.853 123.664 122.820 -0.015 0.000 2.413 57 A HA 0.843 5.163 4.320 -0.000 0.000 0.307 57 A C -1.716 175.870 177.584 0.003 0.000 1.087 57 A CA -0.816 51.198 52.037 -0.038 0.000 0.750 57 A CB 2.017 20.986 19.000 -0.051 0.000 1.296 57 A HN 1.853 nan 8.150 nan 0.000 0.423 58 Y N 1.663 121.845 120.300 -0.196 0.000 2.376 58 Y HA 0.519 5.069 4.550 -0.000 0.000 0.326 58 Y C -0.930 174.897 175.900 -0.121 0.000 0.970 58 Y CA -1.779 56.227 58.100 -0.158 0.000 1.248 58 Y CB 1.233 39.584 38.460 -0.183 0.000 1.117 58 Y HN 0.650 nan 8.280 nan 0.000 0.476 59 D N 9.115 129.433 120.400 -0.136 0.000 2.380 59 D HA 0.289 4.928 4.640 -0.000 0.000 0.230 59 D C -1.989 174.099 176.300 -0.353 0.000 1.154 59 D CA -2.565 51.294 54.000 -0.235 0.000 0.859 59 D CB 1.723 42.487 40.800 -0.060 0.000 1.045 59 D HN 0.366 nan 8.370 nan 0.000 0.495 60 P HA -0.048 nan 4.420 nan 0.000 0.224 60 P C 0.574 177.542 177.300 -0.553 0.000 1.157 60 P CA 0.767 63.477 63.100 -0.650 0.000 0.799 60 P CB 0.505 31.835 31.700 -0.617 0.000 0.809 61 E N -0.968 118.953 120.200 -0.465 0.000 2.299 61 E HA -0.098 4.252 4.350 -0.000 0.000 0.193 61 E C 0.946 177.110 176.600 -0.727 0.000 0.998 61 E CA 0.671 56.720 56.400 -0.585 0.000 0.851 61 E CB -0.384 29.067 29.700 -0.414 0.000 0.795 61 E HN 0.535 nan 8.360 nan 0.000 0.492 62 H N -1.048 117.828 119.070 -0.324 0.000 2.549 62 H HA 0.188 4.744 4.556 -0.000 0.000 0.279 62 H C -0.694 174.649 175.328 0.026 0.000 1.018 62 H CA -0.131 55.858 56.048 -0.099 0.000 1.175 62 H CB -0.015 29.721 29.762 -0.043 0.000 1.485 62 H HN 0.150 nan 8.280 nan 0.000 0.543 63 H N -0.626 118.536 119.070 0.153 0.000 2.592 63 H HA -0.086 4.470 4.556 -0.000 0.000 0.323 63 H C -0.736 174.702 175.328 0.185 0.000 1.117 63 H CA 0.593 56.755 56.048 0.191 0.000 1.120 63 H CB -1.417 28.412 29.762 0.113 0.000 1.561 63 H HN 0.246 nan 8.280 nan 0.000 0.409 64 V N 1.308 121.392 119.914 0.284 0.000 2.733 64 V HA 0.549 4.668 4.120 -0.000 0.000 0.306 64 V C -0.453 175.740 176.094 0.166 0.000 1.084 64 V CA -0.832 61.570 62.300 0.170 0.000 0.905 64 V CB 1.759 33.647 31.823 0.108 0.000 1.010 64 V HN 0.377 nan 8.190 nan 0.000 0.424 65 I N 6.777 127.372 120.570 0.042 0.000 2.460 65 I HA 0.514 4.683 4.170 -0.000 0.000 0.298 65 I C -0.717 175.327 176.117 -0.122 0.000 0.989 65 I CA -0.774 60.508 61.300 -0.030 0.000 1.173 65 I CB 1.849 39.775 38.000 -0.124 0.000 1.338 65 I HN 0.428 nan 8.210 nan 0.000 0.456 66 L N 6.437 127.590 121.223 -0.117 0.000 2.362 66 L HA 0.600 4.940 4.340 -0.000 0.000 0.275 66 L C -0.730 176.043 176.870 -0.163 0.000 0.998 66 L CA -0.667 54.078 54.840 -0.158 0.000 0.820 66 L CB 2.273 44.282 42.059 -0.082 0.000 1.270 66 L HN 0.383 nan 8.230 nan 0.000 0.415 67 I N 2.081 122.508 120.570 -0.239 0.000 2.545 67 I HA 0.276 4.446 4.170 -0.000 0.000 0.292 67 I C -0.318 175.841 176.117 0.069 0.000 1.040 67 I CA -0.651 60.596 61.300 -0.088 0.000 1.068 67 I CB 2.127 40.048 38.000 -0.132 0.000 1.251 67 I HN 0.559 nan 8.210 nan 0.000 0.424 68 N N 2.717 121.479 118.700 0.104 0.000 2.452 68 N HA 0.022 4.762 4.740 -0.000 0.000 0.266 68 N C 1.152 176.763 175.510 0.169 0.000 1.175 68 N CA 0.217 53.333 53.050 0.110 0.000 0.945 68 N CB 1.020 39.551 38.487 0.074 0.000 1.063 68 N HN 0.628 nan 8.380 nan 0.000 0.472 69 S N 2.632 118.431 115.700 0.165 0.000 2.453 69 S HA -0.113 4.357 4.470 -0.000 0.000 0.231 69 S C 1.364 176.009 174.600 0.076 0.000 1.005 69 S CA 0.672 58.959 58.200 0.145 0.000 0.949 69 S CB -0.076 63.201 63.200 0.128 0.000 0.774 69 S HN 0.647 nan 8.310 nan 0.000 0.510 70 Q N 1.287 121.126 119.800 0.065 0.000 2.016 70 Q HA 0.022 4.361 4.340 -0.000 0.000 0.200 70 Q C 1.373 177.396 176.000 0.039 0.000 0.978 70 Q CA 1.272 57.100 55.803 0.042 0.000 0.833 70 Q CB -0.714 28.046 28.738 0.036 0.000 0.895 70 Q HN 0.699 nan 8.270 nan 0.000 0.427 71 V N 0.946 120.890 119.914 0.051 0.000 3.287 71 V HA -0.003 4.117 4.120 -0.000 0.000 0.306 71 V C 0.524 176.642 176.094 0.041 0.000 1.103 71 V CA -0.770 61.556 62.300 0.045 0.000 1.159 71 V CB 0.362 32.218 31.823 0.055 0.000 1.036 71 V HN 0.374 nan 8.190 nan 0.000 0.487 72 R N 2.870 123.389 120.500 0.032 0.000 2.863 72 R HA 0.254 4.594 4.340 -0.000 0.000 0.273 72 R C -1.971 174.351 176.300 0.036 0.000 1.057 72 R CA -0.430 55.685 56.100 0.025 0.000 1.191 72 R CB -0.710 29.601 30.300 0.017 0.000 1.104 72 R HN 0.550 nan 8.270 nan 0.000 0.519 73 P HA -0.180 nan 4.420 nan 0.000 0.215 73 P C 1.088 178.424 177.300 0.060 0.000 1.157 73 P CA 1.258 64.378 63.100 0.032 0.000 0.859 73 P CB -0.127 31.580 31.700 0.013 0.000 0.786 74 E N 0.682 120.914 120.200 0.053 0.000 2.065 74 E HA -0.277 4.073 4.350 -0.000 0.000 0.201 74 E C 2.081 178.750 176.600 0.115 0.000 1.016 74 E CA 1.462 57.905 56.400 0.071 0.000 0.818 74 E CB -0.292 29.433 29.700 0.041 0.000 0.749 74 E HN 0.084 nan 8.360 nan 0.000 0.453 75 R N -0.022 120.536 120.500 0.097 0.000 2.092 75 R HA -0.109 4.231 4.340 -0.000 0.000 0.231 75 R C 2.683 179.099 176.300 0.194 0.000 1.119 75 R CA 1.392 57.576 56.100 0.141 0.000 0.970 75 R CB -0.278 30.066 30.300 0.073 0.000 0.864 75 R HN 0.412 nan 8.270 nan 0.000 0.440 76 Q N 0.243 120.135 119.800 0.153 0.000 2.077 76 Q HA -0.242 4.098 4.340 -0.000 0.000 0.206 76 Q C 2.250 178.370 176.000 0.200 0.000 0.989 76 Q CA 1.791 57.705 55.803 0.184 0.000 0.853 76 Q CB -0.201 28.635 28.738 0.163 0.000 0.907 76 Q HN 0.278 nan 8.270 nan 0.000 0.418 77 R N -0.171 120.433 120.500 0.174 0.000 2.073 77 R HA -0.184 4.156 4.340 -0.000 0.000 0.234 77 R C 2.143 178.544 176.300 0.169 0.000 1.134 77 R CA 1.477 57.674 56.100 0.160 0.000 0.952 77 R CB -0.416 29.965 30.300 0.136 0.000 0.850 77 R HN 0.219 nan 8.270 nan 0.000 0.433 78 F N 1.681 121.670 119.950 0.065 0.000 2.051 78 F HA -0.203 4.324 4.527 -0.000 0.000 0.296 78 F C 2.153 178.001 175.800 0.080 0.000 1.122 78 F CA 2.437 60.473 58.000 0.059 0.000 1.201 78 F CB -0.781 38.241 39.000 0.037 0.000 0.978 78 F HN 0.015 nan 8.300 nan 0.000 0.472 79 T N 1.834 116.527 114.554 0.230 0.000 2.653 79 T HA -0.308 4.042 4.350 -0.000 0.000 0.267 79 T C 1.780 176.495 174.700 0.026 0.000 1.037 79 T CA 1.831 64.006 62.100 0.125 0.000 1.159 79 T CB -0.829 68.129 68.868 0.150 0.000 0.859 79 T HN 0.245 nan 8.240 nan 0.000 0.449 80 L N 1.511 122.751 121.223 0.028 0.000 1.970 80 L HA -0.003 4.337 4.340 -0.000 0.000 0.212 80 L C 2.739 179.549 176.870 -0.100 0.000 1.071 80 L CA 2.212 57.046 54.840 -0.010 0.000 0.751 80 L CB -1.443 40.651 42.059 0.059 0.000 0.889 80 L HN 0.269 nan 8.230 nan 0.000 0.432 81 A N -1.328 121.405 122.820 -0.145 0.000 1.892 81 A HA -0.373 3.947 4.320 -0.000 0.000 0.218 81 A C 2.318 179.728 177.584 -0.289 0.000 1.188 81 A CA 2.219 54.119 52.037 -0.229 0.000 0.631 81 A CB -1.263 17.594 19.000 -0.239 0.000 0.822 81 A HN 0.796 nan 8.150 nan 0.000 0.447 82 H N -0.342 118.447 119.070 -0.468 0.000 2.319 82 H HA -0.113 4.442 4.556 -0.000 0.000 0.299 82 H C 1.855 177.107 175.328 -0.127 0.000 1.092 82 H CA 2.015 57.844 56.048 -0.365 0.000 1.302 82 H CB 0.042 29.570 29.762 -0.391 0.000 1.373 82 H HN 0.424 nan 8.280 nan 0.000 0.497 83 E N 0.212 120.399 120.200 -0.023 0.000 2.274 83 E HA -0.073 4.277 4.350 -0.000 0.000 0.194 83 E C 2.500 178.979 176.600 -0.201 0.000 0.996 83 E CA 0.600 57.002 56.400 0.003 0.000 0.840 83 E CB 0.083 29.791 29.700 0.014 0.000 0.772 83 E HN 0.621 nan 8.360 nan 0.000 0.491 84 I N 1.291 121.695 120.570 -0.276 0.000 2.090 84 I HA -0.294 3.875 4.170 -0.000 0.000 0.236 84 I C 2.234 178.124 176.117 -0.378 0.000 1.064 84 I CA 1.183 62.244 61.300 -0.399 0.000 1.324 84 I CB -0.408 37.302 38.000 -0.484 0.000 1.044 84 I HN 0.007 nan 8.210 nan 0.000 0.399 85 S N -0.196 115.290 115.700 -0.357 0.000 2.400 85 S HA -0.299 4.171 4.470 -0.000 0.000 0.234 85 S C 1.895 176.329 174.600 -0.276 0.000 1.049 85 S CA 1.437 59.444 58.200 -0.323 0.000 1.039 85 S CB -0.820 62.164 63.200 -0.359 0.000 0.856 85 S HN 0.431 nan 8.310 nan 0.000 0.465 86 H N 1.542 120.431 119.070 -0.302 0.000 2.265 86 H HA -0.116 4.440 4.556 -0.000 0.000 0.295 86 H C 2.673 177.976 175.328 -0.042 0.000 1.084 86 H CA 1.759 57.727 56.048 -0.132 0.000 1.261 86 H CB -0.865 28.895 29.762 -0.003 0.000 1.360 86 H HN 0.464 nan 8.280 nan 0.000 0.487 87 A N 1.211 123.947 122.820 -0.140 0.000 1.859 87 A HA -0.209 4.111 4.320 -0.000 0.000 0.218 87 A C 2.857 180.416 177.584 -0.041 0.000 1.209 87 A CA 1.934 53.836 52.037 -0.225 0.000 0.639 87 A CB -1.209 17.443 19.000 -0.579 0.000 0.835 87 A HN 0.328 nan 8.150 nan 0.000 0.450 88 L N -1.255 119.887 121.223 -0.135 0.000 1.978 88 L HA -0.275 4.065 4.340 -0.000 0.000 0.218 88 L C 2.576 179.428 176.870 -0.029 0.000 1.075 88 L CA 1.777 56.565 54.840 -0.086 0.000 0.767 88 L CB -0.836 41.138 42.059 -0.142 0.000 0.890 88 L HN 0.542 nan 8.230 nan 0.000 0.434 89 L N -0.277 120.919 121.223 -0.046 0.000 1.965 89 L HA -0.295 4.045 4.340 -0.000 0.000 0.226 89 L C 2.378 179.265 176.870 0.028 0.000 1.083 89 L CA 2.026 56.851 54.840 -0.025 0.000 0.790 89 L CB -0.581 41.446 42.059 -0.054 0.000 0.898 89 L HN 0.057 nan 8.230 nan 0.000 0.439 90 L N 0.301 121.569 121.223 0.076 0.000 2.189 90 L HA -0.157 4.183 4.340 -0.000 0.000 0.214 90 L C 2.544 179.461 176.870 0.078 0.000 1.097 90 L CA 1.864 56.760 54.840 0.093 0.000 0.764 90 L CB -1.855 40.287 42.059 0.137 0.000 0.900 90 L HN 0.490 nan 8.230 nan 0.000 0.436 91 G N -1.640 107.205 108.800 0.075 0.000 2.462 91 G HA2 -0.214 3.745 3.960 -0.000 0.000 0.220 91 G HA3 -0.214 3.745 3.960 -0.000 0.000 0.220 91 G C 0.624 175.548 174.900 0.040 0.000 1.121 91 G CA 0.468 45.603 45.100 0.059 0.000 0.758 91 G HN 0.380 nan 8.290 nan 0.000 0.559 92 D N -0.443 119.976 120.400 0.033 0.000 2.233 92 D HA 0.277 4.917 4.640 -0.000 0.000 0.240 92 D C -0.109 176.211 176.300 0.033 0.000 1.074 92 D CA -0.499 53.517 54.000 0.026 0.000 0.838 92 D CB 1.737 42.546 40.800 0.015 0.000 1.124 92 D HN -0.037 nan 8.370 nan 0.000 0.475 93 D N 1.953 122.372 120.400 0.030 0.000 2.259 93 D HA -0.049 4.591 4.640 -0.000 0.000 0.216 93 D C 1.070 177.393 176.300 0.038 0.000 0.961 93 D CA 0.252 54.272 54.000 0.033 0.000 0.878 93 D CB 0.261 41.074 40.800 0.020 0.000 1.009 93 D HN 0.374 nan 8.370 nan 0.000 0.490 94 D N 0.179 120.597 120.400 0.030 0.000 2.149 94 D HA -0.112 4.528 4.640 -0.000 0.000 0.198 94 D C 1.794 178.116 176.300 0.037 0.000 0.990 94 D CA 0.524 54.542 54.000 0.030 0.000 0.839 94 D CB 0.090 40.903 40.800 0.021 0.000 0.948 94 D HN 0.120 nan 8.370 nan 0.000 0.460 95 L N -0.312 120.930 121.223 0.032 0.000 2.056 95 L HA -0.055 4.285 4.340 -0.000 0.000 0.202 95 L C 2.142 179.041 176.870 0.049 0.000 1.086 95 L CA 0.631 55.488 54.840 0.027 0.000 0.758 95 L CB -0.556 41.507 42.059 0.007 0.000 0.912 95 L HN 0.073 nan 8.230 nan 0.000 0.446 96 L N 0.093 121.350 121.223 0.057 0.000 2.211 96 L HA -0.277 4.062 4.340 -0.000 0.000 0.216 96 L C 2.631 179.646 176.870 0.241 0.000 1.092 96 L CA 2.217 57.125 54.840 0.113 0.000 0.767 96 L CB -0.837 41.293 42.059 0.119 0.000 0.894 96 L HN 0.435 nan 8.230 nan 0.000 0.437 97 S N -1.079 114.721 115.700 0.168 0.000 2.335 97 S HA -0.170 4.300 4.470 -0.000 0.000 0.217 97 S C 1.689 176.401 174.600 0.186 0.000 1.032 97 S CA 1.057 59.368 58.200 0.185 0.000 0.985 97 S CB -0.434 62.815 63.200 0.080 0.000 0.896 97 S HN 0.590 nan 8.310 nan 0.000 0.445 98 D N 1.333 121.800 120.400 0.113 0.000 2.244 98 D HA -0.156 4.484 4.640 -0.000 0.000 0.197 98 D C 1.769 178.146 176.300 0.128 0.000 1.006 98 D CA 1.170 55.229 54.000 0.099 0.000 0.888 98 D CB -0.425 40.417 40.800 0.070 0.000 0.912 98 D HN 0.422 nan 8.370 nan 0.000 0.452 99 L N -0.210 121.070 121.223 0.096 0.000 2.131 99 L HA -0.083 4.257 4.340 -0.000 0.000 0.206 99 L C 2.042 178.920 176.870 0.013 0.000 1.087 99 L CA 0.860 55.708 54.840 0.014 0.000 0.767 99 L CB -0.308 41.629 42.059 -0.203 0.000 0.917 99 L HN 0.200 nan 8.230 nan 0.000 0.441 100 H N -1.134 117.995 119.070 0.099 0.000 2.547 100 H HA 0.000 4.556 4.556 -0.000 0.000 0.266 100 H C 0.865 176.236 175.328 0.072 0.000 0.988 100 H CA 0.440 56.539 56.048 0.085 0.000 1.147 100 H CB 0.311 30.101 29.762 0.048 0.000 1.365 100 H HN 0.346 nan 8.280 nan 0.000 0.589 101 D N 0.504 121.005 120.400 0.169 0.000 2.277 101 D HA -0.054 4.586 4.640 -0.000 0.000 0.209 101 D C 1.744 178.064 176.300 0.033 0.000 0.970 101 D CA 0.813 54.870 54.000 0.094 0.000 0.874 101 D CB 0.473 41.321 40.800 0.081 0.000 0.982 101 D HN 0.312 nan 8.370 nan 0.000 0.504 102 E N -1.725 118.487 120.200 0.020 0.000 2.601 102 E HA 0.143 4.493 4.350 -0.000 0.000 0.219 102 E C -0.852 175.460 176.600 -0.480 0.000 0.964 102 E CA -0.105 56.162 56.400 -0.223 0.000 1.050 102 E CB 0.533 30.052 29.700 -0.300 0.000 1.068 102 E HN 0.099 nan 8.360 nan 0.000 0.496 103 Y N 0.117 120.402 120.300 -0.025 0.000 2.609 103 Y HA 0.503 5.053 4.550 0.000 0.000 0.342 103 Y C -0.559 175.319 175.900 -0.036 0.000 1.058 103 Y CA -1.174 56.902 58.100 -0.041 0.000 1.055 103 Y CB 1.798 40.214 38.460 -0.073 0.000 1.292 103 Y HN -0.112 nan 8.280 nan 0.000 0.476 104 E N -0.286 119.997 120.200 0.138 0.000 2.393 104 E HA 0.532 4.882 4.350 -0.000 0.000 0.282 104 E C -0.368 176.273 176.600 0.069 0.000 1.096 104 E CA -0.755 55.698 56.400 0.088 0.000 0.866 104 E CB 1.494 31.243 29.700 0.082 0.000 1.232 104 E HN 1.068 nan 8.360 nan 0.000 0.431 105 G N 1.759 110.593 108.800 0.058 0.000 2.642 105 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.231 105 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.231 105 G C 0.267 175.189 174.900 0.037 0.000 1.338 105 G CA 0.196 45.323 45.100 0.044 0.000 0.883 105 G HN 0.710 nan 8.290 nan 0.000 0.570 106 D N -0.126 120.294 120.400 0.032 0.000 2.158 106 D HA -0.129 4.510 4.640 -0.000 0.000 0.197 106 D C 2.408 178.725 176.300 0.028 0.000 0.995 106 D CA 1.474 55.490 54.000 0.027 0.000 0.846 106 D CB -0.054 40.760 40.800 0.024 0.000 0.941 106 D HN 0.468 nan 8.370 nan 0.000 0.456 107 R N 0.333 120.859 120.500 0.044 0.000 2.168 107 R HA -0.233 4.107 4.340 -0.000 0.000 0.242 107 R C 2.462 178.787 176.300 0.042 0.000 1.123 107 R CA 1.569 57.711 56.100 0.070 0.000 0.928 107 R CB -0.667 29.702 30.300 0.115 0.000 0.873 107 R HN 0.121 nan 8.270 nan 0.000 0.434 108 L N 1.139 122.383 121.223 0.035 0.000 2.129 108 L HA -0.201 4.139 4.340 -0.000 0.000 0.212 108 L C 1.927 178.748 176.870 -0.082 0.000 1.087 108 L CA 1.841 56.648 54.840 -0.054 0.000 0.757 108 L CB -0.291 41.729 42.059 -0.064 0.000 0.896 108 L HN 0.281 nan 8.230 nan 0.000 0.434 109 E N -0.910 119.273 120.200 -0.028 0.000 2.033 109 E HA -0.226 4.123 4.350 -0.000 0.000 0.189 109 E C 2.090 178.680 176.600 -0.016 0.000 0.979 109 E CA 1.012 57.406 56.400 -0.011 0.000 0.802 109 E CB -0.480 29.231 29.700 0.017 0.000 0.763 109 E HN 0.480 nan 8.360 nan 0.000 0.449 110 Q N 1.342 121.135 119.800 -0.010 0.000 2.112 110 Q HA -0.126 4.214 4.340 -0.000 0.000 0.206 110 Q C 2.191 178.163 176.000 -0.046 0.000 0.987 110 Q CA 1.438 57.235 55.803 -0.011 0.000 0.858 110 Q CB -0.506 28.233 28.738 0.002 0.000 0.905 110 Q HN 0.112 nan 8.270 nan 0.000 0.420 111 V N 0.386 120.242 119.914 -0.098 0.000 2.255 111 V HA -0.291 3.828 4.120 -0.000 0.000 0.247 111 V C 2.343 178.330 176.094 -0.178 0.000 1.051 111 V CA 1.983 64.170 62.300 -0.189 0.000 1.018 111 V CB -0.668 30.913 31.823 -0.403 0.000 0.641 111 V HN 0.407 nan 8.190 nan 0.000 0.445 112 I N -0.126 120.341 120.570 -0.171 0.000 2.074 112 I HA -0.322 3.848 4.170 -0.000 0.000 0.238 112 I C 2.764 178.789 176.117 -0.154 0.000 1.037 112 I CA 1.944 63.143 61.300 -0.168 0.000 1.301 112 I CB -0.445 37.484 38.000 -0.119 0.000 1.016 112 I HN 0.385 nan 8.210 nan 0.000 0.400 113 E N 0.114 120.275 120.200 -0.064 0.000 2.209 113 E HA -0.202 4.148 4.350 -0.000 0.000 0.196 113 E C 2.076 178.711 176.600 0.058 0.000 0.993 113 E CA 1.808 58.234 56.400 0.044 0.000 0.819 113 E CB -0.385 29.395 29.700 0.134 0.000 0.745 113 E HN 0.575 nan 8.360 nan 0.000 0.477 114 T N 1.371 115.917 114.554 -0.014 0.000 2.867 114 T HA -0.049 4.301 4.350 -0.000 0.000 0.268 114 T C 2.085 176.761 174.700 -0.040 0.000 1.057 114 T CA 0.556 62.646 62.100 -0.016 0.000 1.136 114 T CB -0.019 68.823 68.868 -0.043 0.000 0.874 114 T HN 0.090 nan 8.240 nan 0.000 0.466 115 L N 0.267 121.431 121.223 -0.099 0.000 2.068 115 L HA -0.032 4.308 4.340 -0.000 0.000 0.204 115 L C 2.837 179.610 176.870 -0.162 0.000 1.076 115 L CA 0.758 55.523 54.840 -0.126 0.000 0.753 115 L CB -0.571 41.392 42.059 -0.160 0.000 0.910 115 L HN 0.318 nan 8.230 nan 0.000 0.439 116 C N 0.075 119.208 119.300 -0.278 0.000 2.396 116 C HA -0.200 4.260 4.460 -0.000 0.000 0.277 116 C C 2.620 177.528 174.990 -0.136 0.000 1.231 116 C CA 0.836 59.580 59.018 -0.456 0.000 1.775 116 C CB -1.303 25.759 27.740 -1.130 0.000 2.036 116 C HN 0.575 nan 8.230 nan 0.000 0.484 117 N N 0.821 119.589 118.700 0.113 0.000 2.039 117 N HA -0.100 4.640 4.740 -0.000 0.000 0.193 117 N C 1.789 177.353 175.510 0.090 0.000 1.044 117 N CA 1.268 54.451 53.050 0.221 0.000 0.847 117 N CB -0.830 37.783 38.487 0.210 0.000 1.030 117 N HN 0.334 nan 8.380 nan 0.000 0.422 118 V N 1.328 121.255 119.914 0.022 0.000 2.317 118 V HA -0.254 3.866 4.120 -0.000 0.000 0.251 118 V C 2.372 178.452 176.094 -0.022 0.000 1.065 118 V CA 2.141 64.441 62.300 0.001 0.000 1.049 118 V CB -1.344 30.462 31.823 -0.027 0.000 0.651 118 V HN 0.395 nan 8.190 nan 0.000 0.450 119 G N -0.464 108.290 108.800 -0.077 0.000 2.639 119 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.216 119 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.216 119 G C 1.810 176.642 174.900 -0.114 0.000 1.267 119 G CA 1.627 46.656 45.100 -0.118 0.000 0.801 119 G HN 0.656 nan 8.290 nan 0.000 0.592 120 A N 1.288 124.003 122.820 -0.176 0.000 1.894 120 A HA -0.085 4.235 4.320 -0.000 0.000 0.220 120 A C 2.855 180.411 177.584 -0.047 0.000 1.237 120 A CA 3.524 55.422 52.037 -0.233 0.000 0.660 120 A CB -1.385 17.227 19.000 -0.648 0.000 0.835 120 A HN 1.472 nan 8.150 nan 0.000 0.461 121 A N -0.601 122.259 122.820 0.067 0.000 1.970 121 A HA -0.157 4.163 4.320 -0.000 0.000 0.227 121 A C 2.637 180.255 177.584 0.056 0.000 1.568 121 A CA 3.834 55.936 52.037 0.107 0.000 0.813 121 A CB -1.615 17.440 19.000 0.092 0.000 0.833 121 A HN 1.708 nan 8.150 nan 0.000 0.492 122 A N -1.677 121.159 122.820 0.026 0.000 1.892 122 A HA -0.110 4.210 4.320 -0.000 0.000 0.218 122 A C 2.150 179.745 177.584 0.019 0.000 1.188 122 A CA 2.170 54.219 52.037 0.020 0.000 0.631 122 A CB -0.723 18.280 19.000 0.006 0.000 0.822 122 A HN 0.938 nan 8.150 nan 0.000 0.447 123 L N -0.762 120.459 121.223 -0.003 0.000 2.265 123 L HA -0.036 4.304 4.340 -0.000 0.000 0.215 123 L C 2.066 178.952 176.870 0.026 0.000 1.117 123 L CA 1.369 56.211 54.840 0.002 0.000 0.782 123 L CB -0.298 41.725 42.059 -0.061 0.000 0.914 123 L HN 0.428 nan 8.230 nan 0.000 0.441 124 L N -2.183 119.059 121.223 0.032 0.000 2.316 124 L HA 0.113 4.453 4.340 -0.000 0.000 0.207 124 L C 0.582 177.485 176.870 0.055 0.000 1.070 124 L CA 0.214 55.087 54.840 0.055 0.000 0.820 124 L CB 0.140 42.250 42.059 0.085 0.000 0.992 124 L HN 0.127 nan 8.230 nan 0.000 0.466 125 M N 1.092 120.724 119.600 0.052 0.000 2.016 125 M HA 0.336 4.816 4.480 -0.000 0.000 0.315 125 M C -2.472 173.849 176.300 0.036 0.000 0.930 125 M CA -1.763 53.562 55.300 0.043 0.000 0.899 125 M CB 1.713 34.340 32.600 0.045 0.000 1.401 125 M HN -0.275 nan 8.290 nan 0.000 0.386 126 P HA 0.095 nan 4.420 nan 0.000 0.269 126 P C 0.342 177.656 177.300 0.025 0.000 1.209 126 P CA 0.052 63.169 63.100 0.028 0.000 0.776 126 P CB 0.784 32.500 31.700 0.026 0.000 0.876 127 A N 2.695 125.529 122.820 0.023 0.000 2.076 127 A HA -0.216 4.104 4.320 -0.000 0.000 0.220 127 A C 1.610 179.205 177.584 0.019 0.000 1.160 127 A CA 1.721 53.771 52.037 0.022 0.000 0.653 127 A CB -0.873 18.140 19.000 0.021 0.000 0.801 127 A HN 0.590 nan 8.150 nan 0.000 0.455 128 E N -1.225 118.985 120.200 0.017 0.000 2.276 128 E HA 0.061 4.410 4.350 -0.000 0.000 0.193 128 E C 1.661 178.270 176.600 0.014 0.000 0.983 128 E CA 0.342 56.750 56.400 0.013 0.000 0.861 128 E CB -0.092 29.615 29.700 0.011 0.000 0.817 128 E HN 0.467 nan 8.360 nan 0.000 0.485 129 L N 0.358 121.592 121.223 0.018 0.000 2.313 129 L HA 0.103 4.443 4.340 -0.000 0.000 0.214 129 L C 1.565 178.449 176.870 0.023 0.000 1.119 129 L CA 1.259 56.111 54.840 0.021 0.000 0.809 129 L CB 0.015 42.088 42.059 0.023 0.000 0.933 129 L HN 0.103 nan 8.230 nan 0.000 0.449 130 I N -0.675 119.907 120.570 0.020 0.000 2.235 130 I HA -0.181 3.989 4.170 -0.000 0.000 0.241 130 I C 1.929 178.061 176.117 0.024 0.000 1.085 130 I CA 1.038 62.349 61.300 0.018 0.000 1.378 130 I CB -0.345 37.663 38.000 0.014 0.000 1.076 130 I HN 0.178 nan 8.210 nan 0.000 0.415 131 D N 0.578 120.990 120.400 0.020 0.000 2.144 131 D HA -0.223 4.417 4.640 -0.000 0.000 0.199 131 D C 1.666 177.971 176.300 0.008 0.000 0.984 131 D CA 1.397 55.407 54.000 0.018 0.000 0.834 131 D CB -0.406 40.403 40.800 0.014 0.000 0.955 131 D HN 0.301 nan 8.370 nan 0.000 0.465 132 D N 0.040 120.443 120.400 0.004 0.000 2.133 132 D HA -0.161 4.479 4.640 -0.000 0.000 0.195 132 D C 1.941 178.229 176.300 -0.019 0.000 0.997 132 D CA 0.819 54.812 54.000 -0.011 0.000 0.840 132 D CB -0.042 40.755 40.800 -0.005 0.000 0.947 132 D HN 0.021 nan 8.370 nan 0.000 0.452 133 L N -0.066 121.175 121.223 0.030 0.000 2.068 133 L HA 0.048 4.388 4.340 -0.000 0.000 0.204 133 L C 2.544 179.468 176.870 0.091 0.000 1.076 133 L CA 0.890 55.790 54.840 0.101 0.000 0.753 133 L CB -0.902 41.258 42.059 0.169 0.000 0.910 133 L HN 0.137 nan 8.230 nan 0.000 0.439 134 L N -1.024 120.240 121.223 0.069 0.000 2.081 134 L HA -0.295 4.045 4.340 -0.000 0.000 0.212 134 L C 2.429 179.317 176.870 0.030 0.000 1.080 134 L CA 1.620 56.502 54.840 0.070 0.000 0.754 134 L CB -0.797 41.298 42.059 0.059 0.000 0.893 134 L HN 0.322 nan 8.230 nan 0.000 0.433 135 T N -0.954 113.593 114.554 -0.011 0.000 2.708 135 T HA -0.166 4.184 4.350 -0.000 0.000 0.266 135 T C 2.022 176.658 174.700 -0.108 0.000 1.037 135 T CA 1.274 63.346 62.100 -0.046 0.000 1.146 135 T CB -0.089 68.749 68.868 -0.050 0.000 0.865 135 T HN 0.311 nan 8.240 nan 0.000 0.435 136 R N -0.193 120.179 120.500 -0.213 0.000 2.062 136 R HA 0.056 4.396 4.340 -0.000 0.000 0.229 136 R C 1.768 177.781 176.300 -0.477 0.000 1.128 136 R CA 1.228 57.059 56.100 -0.448 0.000 0.960 136 R CB -0.232 29.598 30.300 -0.784 0.000 0.855 136 R HN 0.382 nan 8.270 nan 0.000 0.432 137 F N -0.305 119.641 119.950 -0.007 0.000 2.704 137 F HA 0.345 4.872 4.527 -0.000 0.000 0.304 137 F C 1.302 177.107 175.800 0.008 0.000 1.094 137 F CA 0.317 58.316 58.000 -0.003 0.000 1.275 137 F CB 0.304 39.294 39.000 -0.017 0.000 1.073 137 F HN 0.176 nan 8.300 nan 0.000 0.586 138 G N 1.541 110.426 108.800 0.142 0.000 2.750 138 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.228 138 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.228 138 G C -2.655 172.337 174.900 0.153 0.000 1.367 138 G CA -0.734 44.430 45.100 0.107 0.000 0.871 138 G HN 0.009 nan 8.290 nan 0.000 0.560 139 P HA 0.315 nan 4.420 nan 0.000 0.225 139 P C 0.061 177.525 177.300 0.273 0.000 1.830 139 P CA 0.598 63.852 63.100 0.256 0.000 1.051 139 P CB -0.222 31.593 31.700 0.192 0.000 1.929 140 T N -3.187 111.521 114.554 0.256 0.000 2.907 140 T HA 0.508 4.858 4.350 -0.000 0.000 0.292 140 T C 1.566 176.358 174.700 0.154 0.000 1.043 140 T CA -0.408 61.803 62.100 0.185 0.000 1.003 140 T CB 1.541 70.490 68.868 0.135 0.000 1.084 140 T HN 0.058 nan 8.240 nan 0.000 0.483 141 G N 1.088 109.956 108.800 0.113 0.000 2.547 141 G HA2 -0.342 3.618 3.960 -0.000 0.000 0.221 141 G HA3 -0.342 3.618 3.960 -0.000 0.000 0.221 141 G C 1.412 176.308 174.900 -0.007 0.000 1.140 141 G CA 1.321 46.465 45.100 0.074 0.000 0.760 141 G HN 0.941 nan 8.290 nan 0.000 0.583 142 R N 0.657 121.139 120.500 -0.029 0.000 2.097 142 R HA -0.057 4.283 4.340 -0.000 0.000 0.236 142 R C 2.942 178.981 176.300 -0.434 0.000 1.135 142 R CA 1.901 57.836 56.100 -0.275 0.000 0.934 142 R CB -0.635 29.550 30.300 -0.191 0.000 0.846 142 R HN 0.289 nan 8.270 nan 0.000 0.431 143 A N 1.327 124.014 122.820 -0.222 0.000 1.884 143 A HA -0.240 4.080 4.320 -0.000 0.000 0.219 143 A C 2.104 179.562 177.584 -0.210 0.000 1.197 143 A CA 1.743 53.690 52.037 -0.150 0.000 0.637 143 A CB -0.952 18.078 19.000 0.051 0.000 0.827 143 A HN 0.419 nan 8.150 nan 0.000 0.450 144 L N -0.301 120.805 121.223 -0.194 0.000 2.013 144 L HA -0.196 4.144 4.340 -0.000 0.000 0.212 144 L C 2.836 179.571 176.870 -0.226 0.000 1.073 144 L CA 2.421 57.130 54.840 -0.218 0.000 0.753 144 L CB -1.146 40.799 42.059 -0.190 0.000 0.890 144 L HN 0.427 nan 8.230 nan 0.000 0.432 145 A N -1.209 121.429 122.820 -0.304 0.000 1.940 145 A HA -0.210 4.109 4.320 -0.000 0.000 0.219 145 A C 2.149 179.490 177.584 -0.405 0.000 1.176 145 A CA 1.824 53.622 52.037 -0.399 0.000 0.631 145 A CB -0.487 18.023 19.000 -0.817 0.000 0.814 145 A HN 0.579 nan 8.150 nan 0.000 0.446 146 E N -0.633 119.296 120.200 -0.452 0.000 2.008 146 E HA -0.156 4.194 4.350 -0.000 0.000 0.191 146 E C 2.071 178.575 176.600 -0.161 0.000 0.986 146 E CA 1.176 57.383 56.400 -0.322 0.000 0.807 146 E CB -0.751 28.731 29.700 -0.364 0.000 0.766 146 E HN 0.492 nan 8.360 nan 0.000 0.450 147 L N 1.482 122.632 121.223 -0.122 0.000 2.030 147 L HA -0.301 4.039 4.340 -0.000 0.000 0.222 147 L C 2.270 179.105 176.870 -0.058 0.000 1.082 147 L CA 2.720 57.520 54.840 -0.066 0.000 0.785 147 L CB -0.821 41.195 42.059 -0.071 0.000 0.895 147 L HN 0.113 nan 8.230 nan 0.000 0.439 148 A N -0.499 122.272 122.820 -0.082 0.000 1.858 148 A HA -0.265 4.055 4.320 -0.000 0.000 0.216 148 A C 2.494 180.053 177.584 -0.041 0.000 1.190 148 A CA 2.040 54.045 52.037 -0.054 0.000 0.617 148 A CB -0.778 18.184 19.000 -0.064 0.000 0.827 148 A HN 0.612 nan 8.150 nan 0.000 0.443 149 R N -0.500 119.960 120.500 -0.067 0.000 2.113 149 R HA -0.189 4.151 4.340 -0.000 0.000 0.231 149 R C 2.432 178.716 176.300 -0.026 0.000 1.129 149 R CA 1.954 58.024 56.100 -0.049 0.000 0.915 149 R CB -0.423 29.829 30.300 -0.079 0.000 0.837 149 R HN 0.502 nan 8.270 nan 0.000 0.430 150 R N -0.190 120.291 120.500 -0.032 0.000 2.113 150 R HA -0.182 4.158 4.340 -0.000 0.000 0.244 150 R C 2.369 178.674 176.300 0.008 0.000 1.142 150 R CA 1.812 57.909 56.100 -0.006 0.000 0.953 150 R CB -0.534 29.767 30.300 0.002 0.000 0.860 150 R HN 0.433 nan 8.270 nan 0.000 0.438 151 A N 0.819 123.643 122.820 0.007 0.000 2.015 151 A HA -0.146 4.173 4.320 -0.000 0.000 0.219 151 A C 0.385 177.989 177.584 0.033 0.000 1.163 151 A CA 0.973 53.024 52.037 0.024 0.000 0.646 151 A CB -0.172 18.843 19.000 0.025 0.000 0.806 151 A HN 0.471 nan 8.150 nan 0.000 0.448 152 D N -1.487 118.926 120.400 0.021 0.000 2.956 152 D HA -0.081 4.559 4.640 -0.000 0.000 0.240 152 D C -0.178 176.150 176.300 0.046 0.000 1.141 152 D CA 0.924 54.941 54.000 0.028 0.000 0.820 152 D CB -1.398 39.422 40.800 0.033 0.000 0.988 152 D HN 1.136 nan 8.370 nan 0.000 0.417 153 V N -1.241 118.696 119.914 0.037 0.000 3.105 153 V HA 0.878 4.998 4.120 -0.000 0.000 0.311 153 V C 0.154 176.260 176.094 0.020 0.000 1.287 153 V CA -0.037 62.295 62.300 0.053 0.000 1.066 153 V CB 1.801 33.670 31.823 0.078 0.000 1.105 153 V HN 0.561 nan 8.190 nan 0.000 0.462 154 S N 0.837 116.540 115.700 0.005 0.000 2.545 154 S HA 0.613 5.082 4.470 -0.000 0.000 0.275 154 S C 1.404 175.996 174.600 -0.013 0.000 1.299 154 S CA 0.114 58.304 58.200 -0.018 0.000 1.048 154 S CB 0.988 64.154 63.200 -0.056 0.000 0.938 154 S HN 2.196 nan 8.310 nan 0.000 0.496 155 A N 3.166 125.977 122.820 -0.016 0.000 1.954 155 A HA -0.229 4.091 4.320 -0.000 0.000 0.222 155 A C 2.396 179.967 177.584 -0.021 0.000 1.199 155 A CA 2.765 54.789 52.037 -0.021 0.000 0.657 155 A CB -2.125 16.866 19.000 -0.014 0.000 0.823 155 A HN 1.263 nan 8.150 nan 0.000 0.463 156 T N -3.878 110.677 114.554 0.003 0.000 2.896 156 T HA -0.024 4.326 4.350 -0.000 0.000 0.263 156 T C 2.009 176.787 174.700 0.130 0.000 1.050 156 T CA 1.491 63.623 62.100 0.053 0.000 1.140 156 T CB -0.443 68.481 68.868 0.093 0.000 0.877 156 T HN 0.301 nan 8.240 nan 0.000 0.457 157 S N 1.939 117.682 115.700 0.072 0.000 2.343 157 S HA 0.057 4.527 4.470 -0.000 0.000 0.219 157 S C 2.656 177.314 174.600 0.096 0.000 1.033 157 S CA 1.133 59.392 58.200 0.099 0.000 1.014 157 S CB -1.000 62.234 63.200 0.057 0.000 0.915 157 S HN 0.757 nan 8.310 nan 0.000 0.435 158 A N 1.662 124.497 122.820 0.025 0.000 1.869 158 A HA -0.177 4.142 4.320 -0.000 0.000 0.218 158 A C 2.132 179.670 177.584 -0.076 0.000 1.203 158 A CA 1.949 53.968 52.037 -0.031 0.000 0.638 158 A CB -1.195 17.761 19.000 -0.074 0.000 0.831 158 A HN 0.413 nan 8.150 nan 0.000 0.450 159 L N -1.744 119.408 121.223 -0.118 0.000 2.058 159 L HA -0.309 4.030 4.340 -0.000 0.000 0.226 159 L C 2.472 179.198 176.870 -0.239 0.000 1.089 159 L CA 2.615 57.312 54.840 -0.238 0.000 0.799 159 L CB -0.605 41.271 42.059 -0.305 0.000 0.900 159 L HN 0.543 nan 8.230 nan 0.000 0.442 160 Y N -1.124 119.169 120.300 -0.013 0.000 2.220 160 Y HA -0.108 4.442 4.550 -0.000 0.000 0.291 160 Y C 2.436 178.339 175.900 0.006 0.000 1.129 160 Y CA 1.167 59.278 58.100 0.018 0.000 1.161 160 Y CB -1.044 37.432 38.460 0.026 0.000 0.997 160 Y HN 0.308 nan 8.280 nan 0.000 0.522 161 A N 0.079 122.979 122.820 0.133 0.000 1.865 161 A HA -0.235 4.084 4.320 -0.000 0.000 0.217 161 A C 2.203 179.789 177.584 0.004 0.000 1.191 161 A CA 1.908 53.985 52.037 0.066 0.000 0.623 161 A CB -1.231 17.797 19.000 0.048 0.000 0.826 161 A HN 0.416 nan 8.150 nan 0.000 0.444 162 L N -0.436 120.728 121.223 -0.098 0.000 2.081 162 L HA -0.150 4.189 4.340 -0.000 0.000 0.212 162 L C 2.688 179.502 176.870 -0.093 0.000 1.080 162 L CA 2.246 56.965 54.840 -0.201 0.000 0.754 162 L CB -0.625 41.122 42.059 -0.520 0.000 0.893 162 L HN 0.385 nan 8.230 nan 0.000 0.433 163 A N -1.086 121.729 122.820 -0.008 0.000 1.897 163 A HA -0.215 4.105 4.320 -0.000 0.000 0.215 163 A C 2.288 179.968 177.584 0.161 0.000 1.181 163 A CA 1.305 53.469 52.037 0.212 0.000 0.620 163 A CB -0.689 18.458 19.000 0.245 0.000 0.821 163 A HN 0.576 nan 8.150 nan 0.000 0.443 164 E N -0.130 120.142 120.200 0.121 0.000 2.209 164 E HA -0.172 4.178 4.350 -0.000 0.000 0.196 164 E C 1.135 177.785 176.600 0.083 0.000 0.993 164 E CA 0.795 57.257 56.400 0.103 0.000 0.819 164 E CB -0.048 29.708 29.700 0.093 0.000 0.745 164 E HN 0.494 nan 8.360 nan 0.000 0.477 165 R N 0.648 121.196 120.500 0.079 0.000 2.831 165 R HA 0.178 4.518 4.340 -0.000 0.000 0.337 165 R C -0.820 175.529 176.300 0.083 0.000 1.200 165 R CA -0.034 56.105 56.100 0.066 0.000 1.088 165 R CB 1.040 31.369 30.300 0.047 0.000 1.397 165 R HN -0.055 nan 8.270 nan 0.000 0.581 166 T N -0.255 114.365 114.554 0.110 0.000 2.824 166 T HA 0.341 4.691 4.350 -0.000 0.000 0.282 166 T C 0.958 175.712 174.700 0.091 0.000 0.993 166 T CA -0.448 61.728 62.100 0.127 0.000 0.967 166 T CB 2.029 71.029 68.868 0.220 0.000 0.960 166 T HN 0.211 nan 8.240 nan 0.000 0.441 167 A N 5.401 128.264 122.820 0.071 0.000 1.828 167 A HA 0.166 4.486 4.320 -0.000 0.000 0.215 167 A C -0.995 176.618 177.584 0.049 0.000 1.203 167 A CA 0.936 53.004 52.037 0.051 0.000 0.614 167 A CB -1.503 17.521 19.000 0.040 0.000 0.844 167 A HN 0.637 nan 8.150 nan 0.000 0.445 168 P HA 0.276 nan 4.420 nan 0.000 0.276 168 P C -2.864 174.457 177.300 0.036 0.000 1.261 168 P CA -1.735 61.387 63.100 0.036 0.000 0.800 168 P CB -0.241 31.476 31.700 0.029 0.000 1.066 169 P HA 0.056 nan 4.420 nan 0.000 0.262 169 P C -0.643 176.672 177.300 0.024 0.000 1.199 169 P CA 0.628 63.754 63.100 0.043 0.000 0.763 169 P CB 0.272 32.011 31.700 0.066 0.000 0.790 170 V N 4.970 124.877 119.914 -0.011 0.000 3.036 170 V HA 0.305 4.425 4.120 -0.000 0.000 0.288 170 V C -0.166 175.821 176.094 -0.179 0.000 1.407 170 V CA -0.478 61.751 62.300 -0.118 0.000 0.983 170 V CB 2.253 33.928 31.823 -0.246 0.000 1.128 170 V HN 0.373 nan 8.190 nan 0.000 0.439 171 I N 3.505 123.975 120.570 -0.167 0.000 2.474 171 I HA 0.604 4.774 4.170 -0.000 0.000 0.294 171 I C -1.341 174.680 176.117 -0.160 0.000 1.005 171 I CA -0.602 60.645 61.300 -0.089 0.000 1.113 171 I CB 1.980 40.001 38.000 0.034 0.000 1.289 171 I HN 0.529 nan 8.210 nan 0.000 0.436 172 Y N 4.098 124.458 120.300 0.099 0.000 2.468 172 Y HA 0.797 5.347 4.550 -0.000 0.000 0.342 172 Y C 0.088 176.015 175.900 0.045 0.000 1.021 172 Y CA -0.885 57.249 58.100 0.058 0.000 1.079 172 Y CB 2.111 40.559 38.460 -0.019 0.000 1.226 172 Y HN 0.518 nan 8.280 nan 0.000 0.460 173 A N 1.808 124.760 122.820 0.221 0.000 2.488 173 A HA 0.709 5.028 4.320 -0.000 0.000 0.295 173 A C -1.721 175.909 177.584 0.077 0.000 1.045 173 A CA -0.654 51.464 52.037 0.135 0.000 0.703 173 A CB 0.722 19.849 19.000 0.213 0.000 1.271 173 A HN 0.469 nan 8.150 nan 0.000 0.400 174 V N 0.397 120.331 119.914 0.033 0.000 2.743 174 V HA 0.579 4.699 4.120 -0.000 0.000 0.301 174 V C 0.024 176.128 176.094 0.016 0.000 1.057 174 V CA -0.324 61.987 62.300 0.018 0.000 1.006 174 V CB 1.315 33.140 31.823 0.003 0.000 1.024 174 V HN 1.022 nan 8.190 nan 0.000 0.473 175 C N 2.793 122.099 119.300 0.010 0.000 2.782 175 C HA 0.895 5.354 4.460 -0.000 0.000 0.328 175 C C 0.156 175.145 174.990 -0.002 0.000 1.145 175 C CA -0.569 58.449 59.018 0.000 0.000 1.358 175 C CB 1.015 28.750 27.740 -0.008 0.000 1.841 175 C HN 1.118 nan 8.230 nan 0.000 0.477 176 A N 2.312 125.129 122.820 -0.005 0.000 2.527 176 A HA 0.950 5.270 4.320 -0.000 0.000 0.293 176 A C -1.468 176.112 177.584 -0.007 0.000 1.117 176 A CA -0.491 51.543 52.037 -0.005 0.000 0.723 176 A CB 0.707 19.706 19.000 -0.002 0.000 1.313 176 A HN 0.730 nan 8.150 nan 0.000 0.411 177 L N 1.163 122.382 121.223 -0.006 0.000 2.399 177 L HA 0.548 4.888 4.340 -0.000 0.000 0.266 177 L C 0.929 177.796 176.870 -0.004 0.000 1.114 177 L CA 0.220 55.056 54.840 -0.006 0.000 0.804 177 L CB 1.544 43.599 42.059 -0.007 0.000 1.146 177 L HN 0.841 nan 8.230 nan 0.000 0.451 193 T N 0.584 115.128 114.554 -0.016 0.000 2.848 193 T HA 0.617 4.966 4.350 -0.000 0.000 0.285 193 T C -0.303 174.388 174.700 -0.015 0.000 0.995 193 T CA -0.642 61.450 62.100 -0.015 0.000 0.970 193 T CB 1.932 70.796 68.868 -0.006 0.000 0.976 193 T HN 0.468 nan 8.240 nan 0.000 0.441 194 V N 4.333 124.235 119.914 -0.020 0.000 2.694 194 V HA 0.055 4.175 4.120 -0.000 0.000 0.306 194 V C 1.277 177.372 176.094 0.001 0.000 1.054 194 V CA 0.165 62.458 62.300 -0.011 0.000 1.161 194 V CB 0.232 32.045 31.823 -0.017 0.000 0.916 194 V HN 0.783 nan 8.190 nan 0.000 0.490 195 R N 2.715 123.219 120.500 0.007 0.000 2.084 195 R HA 0.498 4.837 4.340 -0.000 0.000 0.209 195 R C 0.493 176.807 176.300 0.023 0.000 1.173 195 R CA 1.105 57.212 56.100 0.012 0.000 1.053 195 R CB -0.053 30.253 30.300 0.009 0.000 0.948 195 R HN 0.771 nan 8.270 nan 0.000 0.460 196 A N -0.026 122.805 122.820 0.019 0.000 2.437 196 A HA 0.725 5.045 4.320 -0.000 0.000 0.292 196 A C -0.963 176.613 177.584 -0.014 0.000 1.173 196 A CA -0.314 51.736 52.037 0.023 0.000 0.785 196 A CB 1.937 20.953 19.000 0.027 0.000 1.351 196 A HN 0.114 nan 8.150 nan 0.000 0.431 197 S N -0.656 115.011 115.700 -0.055 0.000 2.556 197 S HA 0.680 5.150 4.470 -0.000 0.000 0.280 197 S C -1.238 173.285 174.600 -0.129 0.000 1.141 197 S CA 0.089 58.254 58.200 -0.059 0.000 0.883 197 S CB 1.294 64.501 63.200 0.011 0.000 1.103 197 S HN 1.668 nan 8.310 nan 0.000 0.453 198 S N 1.139 116.783 115.700 -0.093 0.000 2.550 198 S HA 0.871 5.341 4.470 -0.000 0.000 0.270 198 S C -1.348 173.304 174.600 0.087 0.000 1.145 198 S CA -0.002 58.165 58.200 -0.055 0.000 0.852 198 S CB 1.667 64.679 63.200 -0.314 0.000 1.119 198 S HN 1.615 nan 8.310 nan 0.000 0.465 199 A N 2.017 124.902 122.820 0.109 0.000 2.393 199 A HA 0.788 5.108 4.320 -0.000 0.000 0.306 199 A C 0.142 177.795 177.584 0.115 0.000 1.050 199 A CA -0.558 51.540 52.037 0.101 0.000 0.724 199 A CB 1.224 20.278 19.000 0.091 0.000 1.248 199 A HN 1.115 nan 8.150 nan 0.000 0.424 200 S N 1.836 117.598 115.700 0.103 0.000 2.617 200 S HA 0.565 5.034 4.470 -0.000 0.000 0.255 200 S C 1.423 176.069 174.600 0.077 0.000 1.318 200 S CA 0.234 58.500 58.200 0.110 0.000 0.978 200 S CB 0.370 63.633 63.200 0.104 0.000 0.961 200 S HN 2.554 nan 8.310 nan 0.000 0.582 201 A N 1.182 124.045 122.820 0.071 0.000 5.222 201 A HA -0.179 4.141 4.320 -0.000 0.000 0.373 201 A C 1.424 179.028 177.584 0.033 0.000 1.531 201 A CA 1.774 53.841 52.037 0.049 0.000 0.751 201 A CB -1.888 17.138 19.000 0.042 0.000 1.543 201 A HN 2.243 nan 8.150 nan 0.000 0.434 202 G N -2.009 106.801 108.800 0.017 0.000 4.547 202 G HA2 0.520 4.480 3.960 -0.000 0.000 0.301 202 G HA3 0.520 4.480 3.960 -0.000 0.000 0.301 202 G C -0.483 174.396 174.900 -0.036 0.000 1.240 202 G CA 0.631 45.726 45.100 -0.008 0.000 0.970 202 G HN 0.975 nan 8.290 nan 0.000 0.574 203 V N 1.490 121.393 119.914 -0.019 0.000 2.383 203 V HA 0.300 4.420 4.120 -0.000 0.000 0.275 203 V C 0.513 176.564 176.094 -0.072 0.000 1.036 203 V CA -0.505 61.768 62.300 -0.045 0.000 0.889 203 V CB 1.269 33.118 31.823 0.042 0.000 0.985 203 V HN 0.542 nan 8.190 nan 0.000 0.459 204 K N 3.634 123.904 120.400 -0.217 0.000 2.618 204 K HA 0.285 4.605 4.320 -0.000 0.000 0.207 204 K C -0.997 175.492 176.600 -0.184 0.000 1.058 204 K CA -0.461 55.724 56.287 -0.170 0.000 1.086 204 K CB 0.265 32.664 32.500 -0.169 0.000 0.827 204 K HN 0.489 nan 8.250 nan 0.000 0.481 205 Y N 1.501 121.816 120.300 0.026 0.000 2.404 205 Y HA 0.289 4.839 4.550 -0.000 0.000 0.344 205 Y C 0.519 176.482 175.900 0.105 0.000 0.970 205 Y CA -0.916 57.188 58.100 0.007 0.000 1.180 205 Y CB 1.485 40.005 38.460 0.100 0.000 1.138 205 Y HN 0.004 nan 8.280 nan 0.000 0.510 206 S N 3.210 119.035 115.700 0.209 0.000 2.638 206 S HA 0.704 5.174 4.470 -0.000 0.000 0.298 206 S C -1.536 173.223 174.600 0.265 0.000 1.111 206 S CA -0.578 57.738 58.200 0.194 0.000 1.027 206 S CB 0.776 64.041 63.200 0.110 0.000 1.064 206 S HN 0.478 nan 8.310 nan 0.000 0.525 207 L N 4.285 125.616 121.223 0.180 0.000 2.377 207 L HA 0.508 4.848 4.340 -0.000 0.000 0.270 207 L C 0.135 177.046 176.870 0.069 0.000 0.991 207 L CA -0.227 54.691 54.840 0.129 0.000 0.851 207 L CB 0.789 42.828 42.059 -0.034 0.000 1.218 207 L HN 0.812 nan 8.230 nan 0.000 0.420 208 S N 3.526 119.270 115.700 0.074 0.000 2.600 208 S HA 0.770 5.240 4.470 -0.000 0.000 0.265 208 S C 0.614 175.235 174.600 0.034 0.000 1.325 208 S CA -0.175 58.058 58.200 0.054 0.000 1.002 208 S CB 0.879 64.109 63.200 0.051 0.000 0.921 208 S HN 0.943 nan 8.310 nan 0.000 0.554 209 A N 0.792 123.633 122.820 0.035 0.000 2.310 209 A HA 0.610 4.929 4.320 -0.000 0.000 0.260 209 A C 1.649 179.244 177.584 0.019 0.000 1.112 209 A CA -0.026 52.025 52.037 0.025 0.000 0.804 209 A CB -1.331 17.687 19.000 0.030 0.000 1.081 209 A HN 2.377 nan 8.150 nan 0.000 0.499 210 G N -1.212 107.595 108.800 0.012 0.000 2.480 210 G HA2 -0.282 3.677 3.960 -0.000 0.000 0.246 210 G HA3 -0.282 3.677 3.960 -0.000 0.000 0.246 210 G C 0.712 175.615 174.900 0.005 0.000 1.073 210 G CA 0.996 46.102 45.100 0.010 0.000 0.643 210 G HN 1.451 nan 8.290 nan 0.000 0.525 211 T N 5.295 119.852 114.554 0.005 0.000 2.750 211 T HA 0.380 4.730 4.350 -0.000 0.000 0.277 211 T C -1.420 173.269 174.700 -0.019 0.000 0.996 211 T CA 0.655 62.754 62.100 -0.002 0.000 1.195 211 T CB 1.211 70.071 68.868 -0.013 0.000 0.963 211 T HN 0.488 nan 8.240 nan 0.000 0.516 212 P HA 0.367 nan 4.420 nan 0.000 0.274 212 P C -0.940 176.337 177.300 -0.038 0.000 1.256 212 P CA -0.506 62.585 63.100 -0.015 0.000 0.795 212 P CB 0.754 32.455 31.700 0.002 0.000 1.038 213 V N 1.705 121.595 119.914 -0.040 0.000 2.488 213 V HA 0.244 4.363 4.120 -0.000 0.000 0.293 213 V C -2.283 173.803 176.094 -0.013 0.000 1.027 213 V CA -1.736 60.519 62.300 -0.074 0.000 0.862 213 V CB 1.190 32.940 31.823 -0.122 0.000 1.008 213 V HN 0.510 nan 8.190 nan 0.000 0.428 214 P HA 0.056 nan 4.420 nan 0.000 0.264 214 P C 0.374 177.732 177.300 0.098 0.000 1.179 214 P CA 0.145 63.301 63.100 0.093 0.000 0.763 214 P CB 0.617 32.424 31.700 0.177 0.000 0.806 215 D N 1.435 121.877 120.400 0.071 0.000 2.310 215 D HA -0.143 4.497 4.640 -0.000 0.000 0.212 215 D C 1.178 177.520 176.300 0.070 0.000 0.965 215 D CA 0.969 55.003 54.000 0.057 0.000 0.879 215 D CB -0.240 40.581 40.800 0.034 0.000 0.921 215 D HN 0.566 nan 8.370 nan 0.000 0.510 216 D N -0.198 120.258 120.400 0.094 0.000 2.289 216 D HA -0.169 4.471 4.640 -0.000 0.000 0.207 216 D C 0.856 177.224 176.300 0.113 0.000 0.966 216 D CA 0.220 54.272 54.000 0.087 0.000 0.868 216 D CB -0.601 40.247 40.800 0.079 0.000 0.943 216 D HN 0.178 nan 8.370 nan 0.000 0.514 217 H N 1.990 121.101 119.070 0.069 0.000 2.929 217 H HA 0.043 4.599 4.556 -0.000 0.000 0.317 217 H C -1.384 173.932 175.328 -0.018 0.000 1.031 217 H CA -1.013 55.057 56.048 0.036 0.000 1.466 217 H CB 1.640 31.389 29.762 -0.023 0.000 1.482 217 H HN -0.132 nan 8.280 nan 0.000 0.561 218 P HA -0.246 nan 4.420 nan 0.000 0.218 218 P C 1.195 178.511 177.300 0.026 0.000 1.152 218 P CA 2.219 65.257 63.100 -0.103 0.000 0.857 218 P CB -0.043 31.510 31.700 -0.245 0.000 0.787 219 A N -0.075 122.883 122.820 0.230 0.000 1.917 219 A HA -0.179 4.140 4.320 -0.000 0.000 0.219 219 A C 2.406 180.014 177.584 0.040 0.000 1.182 219 A CA 2.592 54.692 52.037 0.105 0.000 0.633 219 A CB -1.510 17.538 19.000 0.079 0.000 0.819 219 A HN 0.262 nan 8.150 nan 0.000 0.448 220 A N 0.123 122.983 122.820 0.067 0.000 1.854 220 A HA 0.005 4.325 4.320 -0.000 0.000 0.214 220 A C 2.061 179.648 177.584 0.004 0.000 1.192 220 A CA 1.346 53.399 52.037 0.026 0.000 0.611 220 A CB -0.826 18.200 19.000 0.043 0.000 0.832 220 A HN 0.560 nan 8.150 nan 0.000 0.442 221 L N -0.775 120.452 121.223 0.007 0.000 2.211 221 L HA -0.274 4.066 4.340 -0.000 0.000 0.216 221 L C 2.595 179.445 176.870 -0.032 0.000 1.092 221 L CA 1.366 56.198 54.840 -0.013 0.000 0.767 221 L CB -0.871 41.176 42.059 -0.020 0.000 0.894 221 L HN 0.420 nan 8.230 nan 0.000 0.437 222 A N -0.902 121.894 122.820 -0.040 0.000 2.218 222 A HA 0.124 4.444 4.320 -0.000 0.000 0.209 222 A C 2.217 179.754 177.584 -0.078 0.000 1.168 222 A CA 0.371 52.366 52.037 -0.069 0.000 0.804 222 A CB -0.062 18.890 19.000 -0.080 0.000 0.834 222 A HN 0.383 nan 8.150 nan 0.000 0.482 223 L N -0.283 120.908 121.223 -0.054 0.000 2.185 223 L HA 0.014 4.354 4.340 -0.000 0.000 0.198 223 L C 1.494 178.335 176.870 -0.049 0.000 1.079 223 L CA 1.319 56.127 54.840 -0.053 0.000 0.780 223 L CB -0.132 41.906 42.059 -0.035 0.000 0.955 223 L HN 0.529 nan 8.230 nan 0.000 0.462 224 D N -1.732 118.647 120.400 -0.036 0.000 2.319 224 D HA -0.094 4.546 4.640 -0.000 0.000 0.230 224 D C 1.082 177.361 176.300 -0.036 0.000 1.094 224 D CA 0.754 54.735 54.000 -0.032 0.000 0.856 224 D CB -0.204 40.583 40.800 -0.021 0.000 0.915 224 D HN 0.326 nan 8.370 nan 0.000 0.517 225 T N -3.174 111.353 114.554 -0.046 0.000 3.228 225 T HA 0.185 4.535 4.350 -0.000 0.000 0.278 225 T C 0.780 175.436 174.700 -0.072 0.000 1.014 225 T CA -0.750 61.320 62.100 -0.051 0.000 0.904 225 T CB -0.455 68.386 68.868 -0.046 0.000 1.110 225 T HN -0.054 nan 8.240 nan 0.000 0.541 226 R N 0.936 121.386 120.500 -0.082 0.000 1.206 226 R HA -0.144 4.196 4.340 -0.000 0.000 0.171 226 R C -0.655 175.551 176.300 -0.156 0.000 0.459 226 R CA 0.166 56.193 56.100 -0.122 0.000 0.276 226 R CB -1.329 28.907 30.300 -0.106 0.000 1.672 226 R HN 0.528 nan 8.270 nan 0.000 0.583 227 L N 0.795 121.925 121.223 -0.155 0.000 2.372 227 L HA 0.464 4.804 4.340 -0.000 0.000 0.274 227 L C -2.528 174.239 176.870 -0.172 0.000 0.988 227 L CA -2.300 52.452 54.840 -0.146 0.000 0.833 227 L CB 1.879 43.884 42.059 -0.091 0.000 1.236 227 L HN -0.141 nan 8.230 nan 0.000 0.410 228 P HA 0.182 nan 4.420 nan 0.000 0.264 228 P C -0.963 176.296 177.300 -0.069 0.000 1.236 228 P CA 0.503 63.500 63.100 -0.172 0.000 0.811 228 P CB 0.262 31.876 31.700 -0.143 0.000 0.840 229 L N 2.647 123.834 121.223 -0.060 0.000 2.332 229 L HA 0.870 5.210 4.340 -0.000 0.000 0.269 229 L C 0.280 177.132 176.870 -0.030 0.000 1.016 229 L CA -0.854 53.958 54.840 -0.046 0.000 0.809 229 L CB 1.648 43.667 42.059 -0.067 0.000 1.280 229 L HN 0.220 nan 8.230 nan 0.000 0.447 230 A N 2.179 124.978 122.820 -0.035 0.000 2.513 230 A HA 0.635 4.955 4.320 -0.000 0.000 0.285 230 A C -1.073 176.442 177.584 -0.116 0.000 1.047 230 A CA -0.459 51.566 52.037 -0.021 0.000 0.864 230 A CB 1.143 20.217 19.000 0.124 0.000 1.373 230 A HN 0.682 nan 8.150 nan 0.000 0.403 231 Q N 1.030 120.592 119.800 -0.396 0.000 2.804 231 Q HA 0.504 4.844 4.340 -0.000 0.000 0.302 231 Q C -1.667 173.883 176.000 -0.751 0.000 0.885 231 Q CA -1.018 54.497 55.803 -0.479 0.000 0.759 231 Q CB 0.500 29.105 28.738 -0.223 0.000 1.465 231 Q HN 0.355 nan 8.270 nan 0.000 0.432 232 D N 0.350 120.446 120.400 -0.506 0.000 2.398 232 D HA 0.650 5.290 4.640 -0.000 0.000 0.247 232 D C 0.026 176.196 176.300 -0.217 0.000 1.227 232 D CA 0.896 54.682 54.000 -0.356 0.000 0.980 232 D CB 1.351 42.079 40.800 -0.121 0.000 1.106 232 D HN 0.646 nan 8.370 nan 0.000 0.493 233 S N -1.142 114.506 115.700 -0.087 0.000 3.600 233 S HA 0.309 4.779 4.470 -0.000 0.000 0.281 233 S C -2.078 172.649 174.600 0.213 0.000 1.197 233 S CA -0.416 57.807 58.200 0.038 0.000 1.661 233 S CB -0.681 62.400 63.200 -0.198 0.000 1.510 233 S HN 0.581 nan 8.310 nan 0.000 0.310 234 Y N -0.152 120.150 120.300 0.002 0.000 2.689 234 Y HA 0.787 5.337 4.550 -0.000 0.000 0.333 234 Y C -1.215 174.742 175.900 0.096 0.000 1.208 234 Y CA -1.133 56.991 58.100 0.040 0.000 1.055 234 Y CB 0.622 39.081 38.460 -0.003 0.000 1.304 234 Y HN 0.430 nan 8.280 nan 0.000 0.455 235 V N 3.023 122.807 119.914 -0.216 0.000 2.432 235 V HA 0.340 4.459 4.120 -0.000 0.000 0.271 235 V C -2.062 173.652 176.094 -0.634 0.000 1.046 235 V CA -1.717 60.083 62.300 -0.833 0.000 0.945 235 V CB 1.158 32.220 31.823 -1.268 0.000 0.992 235 V HN 0.671 nan 8.190 nan 0.000 0.471 236 P HA 0.134 nan 4.420 nan 0.000 0.225 236 P C -0.305 176.905 177.300 -0.149 0.000 1.768 236 P CA -0.365 62.607 63.100 -0.213 0.000 0.943 236 P CB -0.360 31.146 31.700 -0.323 0.000 1.936 237 F N 1.832 121.761 119.950 -0.036 0.000 2.608 237 F HA -0.001 4.526 4.527 -0.000 0.000 0.380 237 F C 2.236 178.023 175.800 -0.022 0.000 1.083 237 F CA 0.020 57.984 58.000 -0.060 0.000 1.266 237 F CB 0.487 39.450 39.000 -0.062 0.000 1.076 237 F HN 0.188 nan 8.300 nan 0.000 0.574 238 R N 0.122 120.736 120.500 0.190 0.000 2.241 238 R HA -0.105 4.235 4.340 -0.000 0.000 0.224 238 R C 1.439 177.788 176.300 0.082 0.000 1.101 238 R CA 1.344 57.504 56.100 0.100 0.000 0.995 238 R CB -0.624 29.716 30.300 0.067 0.000 0.870 238 R HN 0.520 nan 8.270 nan 0.000 0.463 239 S N -0.588 115.165 115.700 0.088 0.000 2.786 239 S HA 0.189 4.659 4.470 -0.000 0.000 0.223 239 S C 1.466 176.095 174.600 0.048 0.000 0.956 239 S CA 0.033 58.255 58.200 0.036 0.000 0.961 239 S CB -0.211 62.975 63.200 -0.024 0.000 0.784 239 S HN 0.717 nan 8.310 nan 0.000 0.519 240 G N 1.963 110.811 108.800 0.079 0.000 2.435 240 G HA2 -0.382 3.578 3.960 -0.000 0.000 0.245 240 G HA3 -0.382 3.578 3.960 -0.000 0.000 0.245 240 G C 0.293 175.240 174.900 0.078 0.000 1.073 240 G CA 0.266 45.406 45.100 0.066 0.000 0.638 240 G HN 0.805 nan 8.290 nan 0.000 0.521 241 R N 1.630 122.181 120.500 0.086 0.000 2.343 241 R HA 0.348 4.688 4.340 -0.000 0.000 0.326 241 R C -0.149 176.250 176.300 0.165 0.000 1.055 241 R CA -0.338 55.807 56.100 0.076 0.000 0.961 241 R CB 0.060 30.373 30.300 0.021 0.000 0.978 241 R HN 0.399 nan 8.270 nan 0.000 0.443 242 R N 4.676 125.226 120.500 0.082 0.000 2.242 242 R HA 0.119 4.459 4.340 -0.000 0.000 0.334 242 R C 0.153 176.525 176.300 0.120 0.000 1.071 242 R CA -0.033 56.129 56.100 0.104 0.000 0.922 242 R CB 0.871 31.007 30.300 -0.274 0.000 1.023 242 R HN 0.554 nan 8.270 nan 0.000 0.458 243 M N 5.554 125.278 119.600 0.206 0.000 2.264 243 M HA 0.483 4.963 4.480 -0.000 0.000 0.352 243 M C -2.393 173.990 176.300 0.138 0.000 1.173 243 M CA -1.942 53.436 55.300 0.131 0.000 1.075 243 M CB 1.615 34.317 32.600 0.171 0.000 1.621 243 M HN 0.274 nan 8.290 nan 0.000 0.457 244 P HA 0.700 nan 4.420 nan 0.000 0.282 244 P C -1.733 175.638 177.300 0.118 0.000 1.259 244 P CA -0.439 62.736 63.100 0.125 0.000 0.826 244 P CB 1.480 33.229 31.700 0.082 0.000 1.064 245 A N 0.875 123.773 122.820 0.130 0.000 2.522 245 A HA 0.411 4.731 4.320 -0.000 0.000 0.294 245 A C -2.109 175.557 177.584 0.137 0.000 1.001 245 A CA -0.576 51.551 52.037 0.149 0.000 0.642 245 A CB 0.157 19.264 19.000 0.178 0.000 1.326 245 A HN 0.436 nan 8.150 nan 0.000 0.435 246 Y N 0.993 121.322 120.300 0.049 0.000 2.316 246 Y HA 0.552 5.102 4.550 -0.000 0.000 0.331 246 Y C -0.205 175.672 175.900 -0.038 0.000 1.083 246 Y CA 0.234 58.339 58.100 0.008 0.000 1.206 246 Y CB 1.233 39.695 38.460 0.003 0.000 1.195 246 Y HN 0.584 nan 8.280 nan 0.000 0.497 247 V N 5.829 125.557 119.914 -0.311 0.000 2.628 247 V HA 0.301 4.420 4.120 -0.000 0.000 0.306 247 V C -0.915 175.059 176.094 -0.199 0.000 1.045 247 V CA -0.902 61.220 62.300 -0.296 0.000 0.905 247 V CB 1.844 33.426 31.823 -0.401 0.000 0.997 247 V HN 0.752 nan 8.190 nan 0.000 0.436 248 D N 3.049 123.382 120.400 -0.111 0.000 2.620 248 D HA 0.613 5.253 4.640 -0.000 0.000 0.252 248 D C -0.612 175.654 176.300 -0.056 0.000 1.207 248 D CA -0.180 53.813 54.000 -0.011 0.000 0.884 248 D CB 2.147 43.019 40.800 0.119 0.000 1.262 248 D HN 0.715 nan 8.370 nan 0.000 0.552 249 A N 3.365 126.156 122.820 -0.048 0.000 2.312 249 A HA 0.695 5.015 4.320 -0.000 0.000 0.328 249 A C -1.370 176.254 177.584 0.067 0.000 1.158 249 A CA -0.706 51.315 52.037 -0.027 0.000 0.821 249 A CB 0.768 19.729 19.000 -0.064 0.000 1.170 249 A HN 0.536 nan 8.150 nan 0.000 0.490 250 F N 4.180 124.089 119.950 -0.068 0.000 2.612 250 F HA 0.555 5.081 4.527 -0.000 0.000 0.332 250 F C -2.563 173.203 175.800 -0.057 0.000 1.167 250 F CA -1.996 55.965 58.000 -0.065 0.000 0.970 250 F CB 2.545 41.494 39.000 -0.084 0.000 1.234 250 F HN 0.384 nan 8.300 nan 0.000 0.453 251 P HA 0.371 nan 4.420 nan 0.000 0.284 251 P C -1.699 175.479 177.300 -0.203 0.000 1.258 251 P CA -0.110 62.863 63.100 -0.212 0.000 0.824 251 P CB 2.187 33.748 31.700 -0.232 0.000 1.038 252 E N 0.046 120.224 120.200 -0.038 0.000 2.425 252 E HA 0.314 4.664 4.350 -0.000 0.000 0.272 252 E C -0.718 175.882 176.600 -0.000 0.000 1.061 252 E CA -1.315 55.086 56.400 0.002 0.000 0.877 252 E CB 0.463 30.241 29.700 0.130 0.000 1.590 252 E HN 0.275 nan 8.360 nan 0.000 0.462 253 R N 1.310 121.815 120.500 0.008 0.000 4.776 253 R HA -0.225 4.115 4.340 -0.000 0.000 0.170 253 R C -0.298 176.004 176.300 0.003 0.000 0.329 253 R CA 0.974 57.077 56.100 0.004 0.000 0.928 253 R CB -0.736 29.570 30.300 0.010 0.000 0.921 253 R HN 0.778 nan 8.270 nan 0.000 0.273 254 Q N -1.248 118.548 119.800 -0.006 0.000 2.402 254 Q HA -0.187 4.153 4.340 -0.000 0.000 0.156 254 Q C -0.953 175.045 176.000 -0.003 0.000 0.563 254 Q CA 2.200 58.000 55.803 -0.005 0.000 1.312 254 Q CB -0.440 28.297 28.738 -0.002 0.000 1.149 254 Q HN 0.865 nan 8.270 nan 0.000 1.029 255 R N -0.653 119.849 120.500 0.003 0.000 2.795 255 R HA 0.821 5.161 4.340 -0.000 0.000 0.275 255 R C -1.182 175.126 176.300 0.014 0.000 0.981 255 R CA -0.399 55.706 56.100 0.008 0.000 0.917 255 R CB 2.645 32.955 30.300 0.016 0.000 1.202 255 R HN 0.019 nan 8.270 nan 0.000 0.469 256 V N 3.172 123.093 119.914 0.012 0.000 2.588 256 V HA 0.559 4.678 4.120 -0.000 0.000 0.304 256 V C -1.505 174.609 176.094 0.034 0.000 1.042 256 V CA -0.839 61.472 62.300 0.019 0.000 0.877 256 V CB 1.580 33.396 31.823 -0.013 0.000 0.996 256 V HN 0.540 nan 8.190 nan 0.000 0.425 257 L N 6.837 128.103 121.223 0.071 0.000 2.322 257 L HA 0.847 5.187 4.340 -0.000 0.000 0.279 257 L C -0.464 176.427 176.870 0.034 0.000 1.036 257 L CA -0.478 54.395 54.840 0.055 0.000 0.807 257 L CB 1.847 43.938 42.059 0.053 0.000 1.226 257 L HN 0.509 nan 8.230 nan 0.000 0.433 258 V N 0.338 120.259 119.914 0.012 0.000 2.711 258 V HA 0.524 4.644 4.120 -0.000 0.000 0.304 258 V C -0.672 175.342 176.094 -0.135 0.000 1.097 258 V CA -0.683 61.542 62.300 -0.125 0.000 0.906 258 V CB 2.077 33.758 31.823 -0.237 0.000 1.015 258 V HN 0.794 nan 8.190 nan 0.000 0.427 259 S N 3.707 119.277 115.700 -0.216 0.000 2.498 259 S HA 0.779 5.248 4.470 -0.000 0.000 0.324 259 S C -1.016 173.389 174.600 -0.326 0.000 1.071 259 S CA -0.468 57.630 58.200 -0.169 0.000 1.113 259 S CB 0.402 63.602 63.200 0.001 0.000 0.976 259 S HN 0.374 nan 8.310 nan 0.000 0.462 260 F N 2.141 122.014 119.950 -0.129 0.000 2.405 260 F HA 0.629 5.156 4.527 -0.000 0.000 0.355 260 F C 0.691 176.434 175.800 -0.095 0.000 1.121 260 F CA -0.696 57.248 58.000 -0.094 0.000 1.112 260 F CB 1.464 40.387 39.000 -0.128 0.000 1.126 260 F HN 0.808 nan 8.300 nan 0.000 0.481 261 A N 5.998 128.902 122.820 0.140 0.000 2.316 261 A HA 0.666 4.986 4.320 -0.000 0.000 0.324 261 A C -0.654 177.002 177.584 0.119 0.000 1.375 261 A CA -0.605 51.486 52.037 0.090 0.000 0.882 261 A CB 0.065 19.118 19.000 0.088 0.000 1.152 261 A HN 0.796 nan 8.150 nan 0.000 0.512 262 L N 4.350 125.635 121.223 0.105 0.000 2.331 262 L HA 0.424 4.764 4.340 -0.000 0.000 0.278 262 L C -1.727 175.208 176.870 0.108 0.000 1.106 262 L CA -1.441 53.475 54.840 0.126 0.000 0.824 262 L CB 0.954 43.111 42.059 0.163 0.000 1.142 262 L HN 0.541 nan 8.230 nan 0.000 0.443 263 P HA 0.000 nan 4.420 nan 0.000 0.216 263 P CA 0.000 63.152 63.100 0.087 0.000 0.800 263 P CB 0.000 31.751 31.700 0.085 0.000 0.726