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 3dzm_1_C DATA FIRST_RESID 2 DATA SEQUENCE AKFSVEAGAG FYGGFGGQLA VVAEDLAPGL PLGVRLGVGF ATSDALDDGY DATA SEQUENCE DLGGGTTWGD VKEAGKFSEW GQNVTLSLDV LYKPXXXXLP VEVAPYFGVR DATA SEQUENCE YNFFSGGYTD PEDNLTIKAQ TISSNQLGLG LGVRAAYPLM PNLSLVGDLG DATA SEQUENCE VDYYFQAcFT RVEEDDSGNK SQSSVcPGDS GYEDVNKFVT QPEWVLKLRL DATA SEQUENCE GAAYRF 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.652 177.584 0.114 0.000 1.274 2 A CA 0.000 52.084 52.037 0.079 0.000 0.836 2 A CB 0.000 19.091 19.000 0.152 0.000 0.831 3 K N 0.253 120.657 120.400 0.006 0.000 2.511 3 K HA 0.178 4.498 4.320 -0.000 0.000 0.277 3 K C -0.891 175.621 176.600 -0.147 0.000 1.025 3 K CA 1.162 57.431 56.287 -0.031 0.000 1.112 3 K CB -0.005 32.449 32.500 -0.077 0.000 0.859 3 K HN 0.413 nan 8.250 nan 0.000 0.485 4 F N 0.782 120.539 119.950 -0.320 0.000 2.508 4 F HA 0.285 4.812 4.527 -0.000 0.000 0.325 4 F C 0.294 175.661 175.800 -0.721 0.000 1.090 4 F CA -0.574 57.123 58.000 -0.504 0.000 0.945 4 F CB 2.186 40.781 39.000 -0.675 0.000 1.156 4 F HN 0.397 nan 8.300 nan 0.000 0.463 5 S N 1.379 116.896 115.700 -0.306 0.000 2.595 5 S HA 0.617 5.087 4.470 -0.000 0.000 0.281 5 S C -1.411 173.343 174.600 0.255 0.000 1.117 5 S CA -0.827 57.320 58.200 -0.089 0.000 0.873 5 S CB 2.285 65.466 63.200 -0.031 0.000 1.108 5 S HN 0.469 nan 8.310 nan 0.000 0.477 6 V N 1.500 121.690 119.914 0.460 0.000 2.459 6 V HA 0.688 4.808 4.120 -0.000 0.000 0.295 6 V C -0.771 175.491 176.094 0.281 0.000 1.029 6 V CA -0.340 62.205 62.300 0.408 0.000 0.874 6 V CB 1.401 33.466 31.823 0.403 0.000 0.985 6 V HN 0.974 nan 8.190 nan 0.000 0.438 7 E N 5.267 125.570 120.200 0.173 0.000 2.234 7 E HA 0.771 5.120 4.350 -0.000 0.000 0.266 7 E C -1.149 175.509 176.600 0.097 0.000 0.877 7 E CA -0.798 55.653 56.400 0.085 0.000 0.758 7 E CB 2.040 31.750 29.700 0.017 0.000 1.170 7 E HN 0.991 nan 8.360 nan 0.000 0.415 8 A N 3.099 125.977 122.820 0.096 0.000 2.330 8 A HA 0.794 5.114 4.320 -0.000 0.000 0.313 8 A C -0.382 177.239 177.584 0.061 0.000 1.124 8 A CA -0.116 51.979 52.037 0.097 0.000 0.774 8 A CB 1.631 20.720 19.000 0.148 0.000 1.198 8 A HN 0.599 nan 8.150 nan 0.000 0.465 9 G N -0.058 108.777 108.800 0.059 0.000 2.574 9 G HA2 0.861 4.821 3.960 -0.000 0.000 0.299 9 G HA3 0.861 4.821 3.960 -0.000 0.000 0.299 9 G C -0.813 174.139 174.900 0.085 0.000 1.298 9 G CA -0.068 45.067 45.100 0.058 0.000 0.952 9 G HN 1.775 nan 8.290 nan 0.000 0.477 10 A N -0.685 122.198 122.820 0.104 0.000 2.520 10 A HA 1.044 5.363 4.320 -0.000 0.000 0.298 10 A C 0.192 177.886 177.584 0.183 0.000 1.051 10 A CA 0.352 52.474 52.037 0.143 0.000 0.690 10 A CB 1.641 20.719 19.000 0.131 0.000 1.281 10 A HN 2.493 nan 8.150 nan 0.000 0.402 11 G N -0.186 108.767 108.800 0.254 0.000 2.439 11 G HA2 0.440 4.400 3.960 -0.000 0.000 0.186 11 G HA3 0.440 4.400 3.960 -0.000 0.000 0.186 11 G C -1.523 173.590 174.900 0.356 0.000 1.260 11 G CA -0.161 45.139 45.100 0.334 0.000 1.020 11 G HN 1.554 nan 8.290 nan 0.000 0.470 12 F N 0.959 120.962 119.950 0.087 0.000 2.420 12 F HA 0.784 5.311 4.527 -0.000 0.000 0.342 12 F C -0.770 175.064 175.800 0.056 0.000 1.113 12 F CA -1.029 56.893 58.000 -0.131 0.000 1.059 12 F CB 1.687 40.545 39.000 -0.236 0.000 1.128 12 F HN 0.493 nan 8.300 nan 0.000 0.475 13 Y N 5.089 124.989 120.300 -0.666 0.000 2.520 13 Y HA 0.403 4.953 4.550 -0.000 0.000 0.339 13 Y C 0.422 175.902 175.900 -0.700 0.000 1.113 13 Y CA -0.487 57.324 58.100 -0.481 0.000 1.255 13 Y CB 1.053 39.402 38.460 -0.185 0.000 1.099 13 Y HN 0.865 nan 8.280 nan 0.000 0.628 14 G N 1.392 109.410 108.800 -1.304 0.000 2.196 14 G HA2 0.013 3.973 3.960 -0.000 0.000 0.268 14 G HA3 0.013 3.973 3.960 -0.000 0.000 0.268 14 G C 0.494 174.894 174.900 -0.834 0.000 0.975 14 G CA 0.313 44.859 45.100 -0.923 0.000 0.648 14 G HN 1.725 nan 8.290 nan 0.000 0.538 15 G N -2.094 105.959 108.800 -1.245 0.000 2.324 15 G HA2 0.543 4.503 3.960 -0.000 0.000 0.293 15 G HA3 0.543 4.503 3.960 -0.000 0.000 0.293 15 G C -0.921 173.627 174.900 -0.588 0.000 1.297 15 G CA -0.493 44.260 45.100 -0.578 0.000 0.853 15 G HN 0.721 nan 8.290 nan 0.000 0.535 16 F N 0.493 120.485 119.950 0.070 0.000 2.422 16 F HA 0.801 5.328 4.527 -0.000 0.000 0.333 16 F C 1.134 177.018 175.800 0.140 0.000 1.095 16 F CA 0.996 59.081 58.000 0.143 0.000 1.038 16 F CB 2.101 41.216 39.000 0.192 0.000 1.156 16 F HN 1.041 nan 8.300 nan 0.000 0.483 17 G N 0.248 109.257 108.800 0.349 0.000 2.539 17 G HA2 0.541 4.501 3.960 -0.000 0.000 0.138 17 G HA3 0.541 4.501 3.960 -0.000 0.000 0.138 17 G C -0.921 174.125 174.900 0.243 0.000 1.148 17 G CA 0.020 45.303 45.100 0.306 0.000 1.057 17 G HN 1.072 nan 8.290 nan 0.000 0.511 18 G N -1.364 107.559 108.800 0.205 0.000 2.548 18 G HA2 0.645 4.605 3.960 -0.000 0.000 0.301 18 G HA3 0.645 4.605 3.960 -0.000 0.000 0.301 18 G C -1.848 173.113 174.900 0.101 0.000 1.349 18 G CA 0.388 45.574 45.100 0.143 0.000 0.792 18 G HN 0.795 nan 8.290 nan 0.000 0.481 19 Q N -0.631 119.209 119.800 0.068 0.000 2.340 19 Q HA 0.644 4.984 4.340 -0.000 0.000 0.276 19 Q C -1.655 174.373 176.000 0.048 0.000 1.048 19 Q CA -0.730 55.095 55.803 0.038 0.000 0.832 19 Q CB 2.360 31.088 28.738 -0.016 0.000 1.373 19 Q HN 0.520 nan 8.270 nan 0.000 0.409 20 L N 1.969 123.221 121.223 0.048 0.000 2.331 20 L HA 0.972 5.312 4.340 -0.000 0.000 0.275 20 L C -0.553 176.344 176.870 0.046 0.000 1.022 20 L CA -0.676 54.196 54.840 0.055 0.000 0.812 20 L CB 1.855 43.946 42.059 0.053 0.000 1.257 20 L HN 0.830 nan 8.230 nan 0.000 0.435 21 A N 2.447 125.302 122.820 0.059 0.000 2.594 21 A HA 0.837 5.156 4.320 -0.000 0.000 0.291 21 A C -1.582 176.057 177.584 0.093 0.000 1.105 21 A CA -0.480 51.586 52.037 0.049 0.000 0.694 21 A CB 2.063 21.067 19.000 0.006 0.000 1.291 21 A HN 0.328 nan 8.150 nan 0.000 0.410 22 V N 0.574 120.541 119.914 0.088 0.000 2.604 22 V HA 0.620 4.740 4.120 -0.000 0.000 0.305 22 V C -0.742 175.379 176.094 0.044 0.000 1.043 22 V CA -0.441 61.947 62.300 0.147 0.000 0.888 22 V CB 1.765 33.708 31.823 0.201 0.000 0.995 22 V HN 0.766 nan 8.190 nan 0.000 0.429 23 V N 3.287 123.204 119.914 0.005 0.000 2.604 23 V HA 0.888 5.008 4.120 -0.000 0.000 0.305 23 V C 0.021 175.948 176.094 -0.277 0.000 1.043 23 V CA -0.599 61.629 62.300 -0.121 0.000 0.888 23 V CB 1.850 33.605 31.823 -0.113 0.000 0.995 23 V HN 0.993 nan 8.190 nan 0.000 0.429 24 A N 3.834 126.414 122.820 -0.401 0.000 2.343 24 A HA 0.859 5.179 4.320 -0.000 0.000 0.308 24 A C -0.505 176.807 177.584 -0.452 0.000 1.092 24 A CA -0.578 51.013 52.037 -0.744 0.000 0.751 24 A CB 1.047 19.472 19.000 -0.959 0.000 1.203 24 A HN 0.851 nan 8.150 nan 0.000 0.452 25 E N 0.896 120.858 120.200 -0.398 0.000 2.355 25 E HA 0.416 4.766 4.350 -0.000 0.000 0.261 25 E C -1.152 175.336 176.600 -0.188 0.000 0.943 25 E CA -1.133 55.127 56.400 -0.234 0.000 0.806 25 E CB 1.009 30.606 29.700 -0.173 0.000 1.286 25 E HN 0.618 nan 8.360 nan 0.000 0.424 26 D N 1.314 121.638 120.400 -0.127 0.000 2.802 26 D HA -0.187 4.453 4.640 -0.000 0.000 0.229 26 D C 0.450 176.707 176.300 -0.072 0.000 1.203 26 D CA 0.628 54.578 54.000 -0.085 0.000 0.712 26 D CB -0.834 39.927 40.800 -0.065 0.000 0.973 26 D HN 0.396 nan 8.370 nan 0.000 0.407 27 L N -1.166 120.012 121.223 -0.074 0.000 2.599 27 L HA 0.287 4.627 4.340 -0.000 0.000 0.230 27 L C 1.145 178.010 176.870 -0.009 0.000 1.141 27 L CA 0.637 55.450 54.840 -0.045 0.000 0.877 27 L CB -0.035 41.992 42.059 -0.053 0.000 1.009 27 L HN 0.385 nan 8.230 nan 0.000 0.447 28 A N -1.470 121.342 122.820 -0.012 0.000 2.571 28 A HA 0.458 4.778 4.320 -0.000 0.000 0.296 28 A C -2.330 175.251 177.584 -0.005 0.000 1.005 28 A CA -0.747 51.290 52.037 -0.000 0.000 0.682 28 A CB 0.127 19.131 19.000 0.007 0.000 1.292 28 A HN -0.134 nan 8.150 nan 0.000 0.420 29 P HA 0.001 nan 4.420 nan 0.000 0.217 29 P C 1.616 178.915 177.300 -0.002 0.000 1.150 29 P CA 2.039 65.138 63.100 -0.002 0.000 0.832 29 P CB 0.227 31.929 31.700 0.003 0.000 0.787 30 G N 0.357 109.160 108.800 0.005 0.000 2.404 30 G HA2 -0.002 3.958 3.960 -0.000 0.000 0.213 30 G HA3 -0.002 3.958 3.960 -0.000 0.000 0.213 30 G C 0.418 175.325 174.900 0.012 0.000 1.189 30 G CA 0.220 45.326 45.100 0.010 0.000 0.796 30 G HN 0.196 nan 8.290 nan 0.000 0.532 31 L N 0.067 121.297 121.223 0.013 0.000 2.305 31 L HA 0.544 4.884 4.340 -0.000 0.000 0.281 31 L C -2.444 174.422 176.870 -0.007 0.000 1.085 31 L CA -2.787 52.066 54.840 0.022 0.000 0.813 31 L CB 0.471 42.552 42.059 0.036 0.000 1.157 31 L HN -0.103 nan 8.230 nan 0.000 0.436 32 P HA 0.319 nan 4.420 nan 0.000 0.249 32 P C -0.239 176.994 177.300 -0.112 0.000 1.544 32 P CA 0.068 63.096 63.100 -0.119 0.000 0.932 32 P CB 0.345 31.897 31.700 -0.246 0.000 1.524 33 L N -0.477 120.730 121.223 -0.026 0.000 2.343 33 L HA 0.726 5.066 4.340 -0.000 0.000 0.275 33 L C 0.976 177.806 176.870 -0.067 0.000 1.056 33 L CA -0.559 54.277 54.840 -0.008 0.000 0.804 33 L CB 1.592 43.676 42.059 0.043 0.000 1.203 33 L HN 0.022 nan 8.230 nan 0.000 0.440 34 G N 1.127 109.876 108.800 -0.086 0.000 2.816 34 G HA2 0.728 4.687 3.960 -0.000 0.000 0.288 34 G HA3 0.728 4.687 3.960 -0.000 0.000 0.288 34 G C -1.565 173.251 174.900 -0.141 0.000 1.334 34 G CA -0.452 44.569 45.100 -0.131 0.000 0.978 34 G HN 0.315 nan 8.290 nan 0.000 0.493 35 V N -0.256 119.555 119.914 -0.172 0.000 2.808 35 V HA 0.641 4.761 4.120 -0.000 0.000 0.308 35 V C -0.439 175.556 176.094 -0.165 0.000 1.099 35 V CA -0.856 61.348 62.300 -0.161 0.000 0.920 35 V CB 2.036 33.779 31.823 -0.134 0.000 1.014 35 V HN 0.840 nan 8.190 nan 0.000 0.425 36 R N 3.774 124.176 120.500 -0.164 0.000 2.480 36 R HA 0.774 5.113 4.340 -0.000 0.000 0.306 36 R C -1.863 174.377 176.300 -0.099 0.000 0.958 36 R CA -0.597 55.416 56.100 -0.146 0.000 0.861 36 R CB 1.372 31.546 30.300 -0.211 0.000 1.171 36 R HN 0.724 nan 8.270 nan 0.000 0.445 37 L N 3.657 124.852 121.223 -0.046 0.000 2.313 37 L HA 0.711 5.051 4.340 -0.000 0.000 0.283 37 L C 0.164 177.036 176.870 0.003 0.000 1.013 37 L CA -0.761 54.074 54.840 -0.009 0.000 0.816 37 L CB 2.199 44.273 42.059 0.026 0.000 1.236 37 L HN 0.846 nan 8.230 nan 0.000 0.419 38 G N 2.062 110.865 108.800 0.005 0.000 2.696 38 G HA2 0.673 4.632 3.960 -0.000 0.000 0.295 38 G HA3 0.673 4.632 3.960 -0.000 0.000 0.295 38 G C -1.764 173.152 174.900 0.028 0.000 1.398 38 G CA -0.421 44.683 45.100 0.006 0.000 0.920 38 G HN 0.246 nan 8.290 nan 0.000 0.492 39 V N 0.376 120.312 119.914 0.036 0.000 2.483 39 V HA 0.838 4.958 4.120 -0.000 0.000 0.297 39 V C 0.518 176.642 176.094 0.051 0.000 1.027 39 V CA -0.289 62.046 62.300 0.058 0.000 0.855 39 V CB 1.531 33.396 31.823 0.070 0.000 0.995 39 V HN 1.132 nan 8.190 nan 0.000 0.424 40 G N 2.773 111.599 108.800 0.044 0.000 2.482 40 G HA2 0.750 4.710 3.960 -0.000 0.000 0.317 40 G HA3 0.750 4.710 3.960 -0.000 0.000 0.317 40 G C -1.792 173.189 174.900 0.135 0.000 1.241 40 G CA -0.587 44.534 45.100 0.035 0.000 0.967 40 G HN 0.552 nan 8.290 nan 0.000 0.482 41 F N 1.456 121.415 119.950 0.016 0.000 2.540 41 F HA 0.759 5.286 4.527 -0.000 0.000 0.317 41 F C -0.235 175.607 175.800 0.071 0.000 1.104 41 F CA -0.677 57.353 58.000 0.049 0.000 0.913 41 F CB 2.148 41.176 39.000 0.047 0.000 1.170 41 F HN 0.760 nan 8.300 nan 0.000 0.450 42 A N 3.799 126.321 122.820 -0.495 0.000 2.520 42 A HA 0.556 4.875 4.320 -0.000 0.000 0.298 42 A C -0.673 176.693 177.584 -0.363 0.000 1.051 42 A CA -0.688 51.223 52.037 -0.210 0.000 0.690 42 A CB 1.428 20.404 19.000 -0.040 0.000 1.281 42 A HN 0.731 nan 8.150 nan 0.000 0.402 43 T N 0.520 115.048 114.554 -0.043 0.000 2.855 43 T HA 0.495 4.845 4.350 -0.000 0.000 0.314 43 T C 0.418 175.106 174.700 -0.019 0.000 1.077 43 T CA 1.191 63.314 62.100 0.037 0.000 1.095 43 T CB 0.173 69.164 68.868 0.206 0.000 0.987 43 T HN 1.466 nan 8.240 nan 0.000 0.546 44 S N 0.871 116.577 115.700 0.010 0.000 2.643 44 S HA 0.448 4.918 4.470 -0.000 0.000 0.270 44 S C -2.166 172.455 174.600 0.035 0.000 1.166 44 S CA -0.816 57.381 58.200 -0.004 0.000 0.815 44 S CB 1.798 64.981 63.200 -0.029 0.000 1.139 44 S HN 0.812 nan 8.310 nan 0.000 0.472 45 D N 0.586 121.012 120.400 0.043 0.000 2.308 45 D HA 0.755 5.395 4.640 -0.000 0.000 0.242 45 D C 0.432 176.755 176.300 0.039 0.000 1.059 45 D CA -0.143 53.887 54.000 0.050 0.000 0.830 45 D CB 1.725 42.557 40.800 0.054 0.000 1.161 45 D HN 0.531 nan 8.370 nan 0.000 0.494 46 A N 3.860 126.665 122.820 -0.025 0.000 1.920 46 A HA 0.262 4.581 4.320 -0.000 0.000 0.209 46 A C -0.011 177.430 177.584 -0.238 0.000 1.229 46 A CA 0.438 52.424 52.037 -0.084 0.000 0.671 46 A CB 0.220 19.036 19.000 -0.307 0.000 0.886 46 A HN 0.458 nan 8.150 nan 0.000 0.461 47 L N 0.774 121.823 121.223 -0.290 0.000 2.385 47 L HA 0.375 4.715 4.340 -0.000 0.000 0.273 47 L C -1.153 175.643 176.870 -0.125 0.000 0.990 47 L CA -0.880 53.607 54.840 -0.588 0.000 0.821 47 L CB 1.104 42.450 42.059 -1.188 0.000 1.279 47 L HN 0.182 nan 8.230 nan 0.000 0.412 48 D N 2.522 122.888 120.400 -0.057 0.000 2.383 48 D HA -0.047 4.593 4.640 -0.000 0.000 0.275 48 D C -0.500 176.078 176.300 0.464 0.000 1.344 48 D CA 0.181 54.307 54.000 0.209 0.000 0.984 48 D CB 0.340 41.271 40.800 0.219 0.000 1.104 48 D HN 0.303 nan 8.370 nan 0.000 0.524 49 D N 2.381 123.048 120.400 0.444 0.000 2.434 49 D HA 0.322 4.961 4.640 -0.000 0.000 0.252 49 D C 1.489 177.961 176.300 0.286 0.000 1.185 49 D CA 0.792 55.041 54.000 0.416 0.000 0.886 49 D CB 0.550 41.480 40.800 0.218 0.000 1.148 49 D HN 0.585 nan 8.370 nan 0.000 0.483 50 G N 2.157 111.122 108.800 0.275 0.000 2.171 50 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.238 50 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.238 50 G C -0.140 174.882 174.900 0.203 0.000 1.039 50 G CA -0.217 44.988 45.100 0.176 0.000 0.759 50 G HN 0.535 nan 8.290 nan 0.000 0.501 51 Y N 1.539 121.927 120.300 0.147 0.000 2.359 51 Y HA 0.513 5.063 4.550 -0.000 0.000 0.334 51 Y C 0.336 176.207 175.900 -0.047 0.000 1.058 51 Y CA -1.104 57.021 58.100 0.042 0.000 1.244 51 Y CB 1.134 39.620 38.460 0.043 0.000 1.187 51 Y HN 0.187 nan 8.280 nan 0.000 0.510 52 D N 5.591 125.651 120.400 -0.567 0.000 2.338 52 D HA 0.073 4.712 4.640 -0.000 0.000 0.255 52 D C 0.009 175.910 176.300 -0.665 0.000 1.237 52 D CA 0.155 53.876 54.000 -0.465 0.000 0.883 52 D CB 0.825 41.429 40.800 -0.326 0.000 1.087 52 D HN 0.666 nan 8.370 nan 0.000 0.485 53 L N 3.243 124.246 121.223 -0.367 0.000 2.253 53 L HA 0.422 4.762 4.340 -0.000 0.000 0.205 53 L C 1.408 178.171 176.870 -0.179 0.000 1.078 53 L CA 0.745 55.418 54.840 -0.278 0.000 0.805 53 L CB -0.460 41.521 42.059 -0.131 0.000 0.963 53 L HN 0.692 nan 8.230 nan 0.000 0.459 54 G N -1.763 106.954 108.800 -0.137 0.000 2.326 54 G HA2 0.300 4.259 3.960 -0.000 0.000 0.299 54 G HA3 0.300 4.259 3.960 -0.000 0.000 0.299 54 G C 0.232 175.097 174.900 -0.057 0.000 1.643 54 G CA -0.478 44.567 45.100 -0.092 0.000 0.916 54 G HN 0.116 nan 8.290 nan 0.000 0.700 55 G N -0.356 108.414 108.800 -0.049 0.000 2.662 55 G HA2 0.458 4.418 3.960 -0.000 0.000 0.212 55 G HA3 0.458 4.418 3.960 -0.000 0.000 0.212 55 G C 1.164 176.024 174.900 -0.067 0.000 1.141 55 G CA 0.996 46.061 45.100 -0.058 0.000 0.797 55 G HN 1.802 nan 8.290 nan 0.000 0.531 56 G N -0.014 108.752 108.800 -0.057 0.000 3.815 56 G HA2 0.297 4.257 3.960 -0.000 0.000 0.265 56 G HA3 0.297 4.257 3.960 -0.000 0.000 0.265 56 G C 0.440 175.311 174.900 -0.048 0.000 1.026 56 G CA 0.637 45.703 45.100 -0.056 0.000 0.868 56 G HN 0.492 nan 8.290 nan 0.000 0.476 57 T N 0.276 114.804 114.554 -0.044 0.000 2.817 57 T HA 0.546 4.896 4.350 -0.000 0.000 0.293 57 T C 0.445 175.130 174.700 -0.024 0.000 0.964 57 T CA 0.169 62.253 62.100 -0.026 0.000 1.085 57 T CB 1.577 70.437 68.868 -0.014 0.000 0.921 57 T HN 0.250 nan 8.240 nan 0.000 0.502 58 T N 1.155 115.711 114.554 0.003 0.000 2.948 58 T HA 0.305 4.655 4.350 -0.000 0.000 0.285 58 T C 0.958 175.738 174.700 0.132 0.000 1.019 58 T CA -1.182 60.947 62.100 0.049 0.000 1.013 58 T CB 1.284 70.187 68.868 0.058 0.000 1.117 58 T HN 0.879 nan 8.240 nan 0.000 0.533 59 W N 1.309 122.641 121.300 0.054 0.000 2.364 59 W HA -0.062 4.598 4.660 0.000 0.000 0.281 59 W C 1.700 178.277 176.519 0.096 0.000 1.219 59 W CA 1.355 58.763 57.345 0.106 0.000 1.220 59 W CB -0.818 28.817 29.460 0.291 0.000 1.127 59 W HN 0.952 nan 8.180 nan 0.000 0.556 60 G N 1.044 109.822 108.800 -0.037 0.000 2.446 60 G HA2 -0.334 3.626 3.960 -0.000 0.000 0.217 60 G HA3 -0.334 3.626 3.960 -0.000 0.000 0.217 60 G C 1.140 175.943 174.900 -0.163 0.000 1.168 60 G CA 1.434 46.445 45.100 -0.147 0.000 0.771 60 G HN 0.188 nan 8.290 nan 0.000 0.551 61 D N 0.216 120.568 120.400 -0.081 0.000 2.097 61 D HA -0.094 4.546 4.640 -0.000 0.000 0.195 61 D C 2.771 179.018 176.300 -0.088 0.000 0.989 61 D CA 0.865 54.826 54.000 -0.066 0.000 0.827 61 D CB -0.605 40.179 40.800 -0.027 0.000 0.966 61 D HN 0.189 nan 8.370 nan 0.000 0.456 62 V N 0.850 120.712 119.914 -0.087 0.000 2.427 62 V HA -0.197 3.923 4.120 -0.000 0.000 0.248 62 V C 2.386 178.439 176.094 -0.068 0.000 1.051 62 V CA 1.407 63.687 62.300 -0.034 0.000 1.048 62 V CB -0.367 31.492 31.823 0.061 0.000 0.666 62 V HN 0.177 nan 8.190 nan 0.000 0.456 63 K N -0.146 120.020 120.400 -0.392 0.000 2.155 63 K HA -0.153 4.167 4.320 -0.000 0.000 0.203 63 K C 2.062 178.555 176.600 -0.178 0.000 1.052 63 K CA 1.259 57.350 56.287 -0.327 0.000 0.948 63 K CB 0.014 31.961 32.500 -0.922 0.000 0.728 63 K HN 0.561 nan 8.250 nan 0.000 0.448 64 E N 0.129 120.218 120.200 -0.184 0.000 2.047 64 E HA -0.131 4.219 4.350 -0.000 0.000 0.191 64 E C 1.776 178.273 176.600 -0.170 0.000 0.987 64 E CA 0.921 57.232 56.400 -0.148 0.000 0.799 64 E CB -0.087 29.549 29.700 -0.106 0.000 0.752 64 E HN 0.366 nan 8.360 nan 0.000 0.449 65 A N 0.697 123.433 122.820 -0.140 0.000 2.272 65 A HA -0.056 4.264 4.320 -0.000 0.000 0.213 65 A C 1.780 179.227 177.584 -0.229 0.000 1.183 65 A CA 1.430 53.390 52.037 -0.128 0.000 0.719 65 A CB -0.324 18.642 19.000 -0.058 0.000 0.771 65 A HN 0.327 nan 8.150 nan 0.000 0.484 66 G N -2.290 106.227 108.800 -0.471 0.000 3.738 66 G HA2 0.319 4.279 3.960 -0.000 0.000 0.241 66 G HA3 0.319 4.279 3.960 -0.000 0.000 0.241 66 G C 0.457 174.783 174.900 -0.956 0.000 1.068 66 G CA 0.256 44.791 45.100 -0.942 0.000 0.899 66 G HN 0.295 nan 8.290 nan 0.000 0.519 67 K N -0.289 119.787 120.400 -0.541 0.000 3.020 67 K HA -0.193 4.127 4.320 -0.000 0.000 0.266 67 K C -0.414 176.053 176.600 -0.223 0.000 1.067 67 K CA 0.159 56.267 56.287 -0.298 0.000 0.780 67 K CB -1.485 30.897 32.500 -0.197 0.000 1.220 67 K HN 0.348 nan 8.250 nan 0.000 0.483 68 F N 0.843 120.757 119.950 -0.061 0.000 2.572 68 F HA 0.011 4.538 4.527 0.000 0.000 0.370 68 F C 1.383 177.238 175.800 0.092 0.000 1.103 68 F CA 0.041 58.049 58.000 0.014 0.000 1.286 68 F CB 0.893 39.816 39.000 -0.128 0.000 1.105 68 F HN -0.146 nan 8.300 nan 0.000 0.583 69 S N 2.921 118.864 115.700 0.405 0.000 2.466 69 S HA 0.125 4.595 4.470 -0.000 0.000 0.313 69 S C -0.260 174.608 174.600 0.447 0.000 1.078 69 S CA -0.685 57.714 58.200 0.332 0.000 1.115 69 S CB -0.259 63.096 63.200 0.258 0.000 1.006 69 S HN 0.648 nan 8.310 nan 0.000 0.487 70 E N 5.529 125.969 120.200 0.401 0.000 2.283 70 E HA 0.354 4.704 4.350 -0.000 0.000 0.278 70 E C -0.612 176.209 176.600 0.369 0.000 1.027 70 E CA -0.712 55.933 56.400 0.407 0.000 0.843 70 E CB 0.627 30.563 29.700 0.393 0.000 1.062 70 E HN 0.729 nan 8.360 nan 0.000 0.401 71 W N 2.473 123.855 121.300 0.137 0.000 3.029 71 W HA 0.769 5.429 4.660 -0.000 0.000 0.339 71 W C -1.272 175.252 176.519 0.008 0.000 1.198 71 W CA -1.193 56.197 57.345 0.074 0.000 1.148 71 W CB 1.008 30.503 29.460 0.059 0.000 1.451 71 W HN 0.680 nan 8.180 nan 0.000 0.564 72 G N 1.489 110.337 108.800 0.079 0.000 2.752 72 G HA2 0.481 4.441 3.960 -0.000 0.000 0.298 72 G HA3 0.481 4.441 3.960 -0.000 0.000 0.298 72 G C -1.802 173.063 174.900 -0.059 0.000 1.434 72 G CA -0.833 44.124 45.100 -0.238 0.000 1.004 72 G HN 0.809 nan 8.290 nan 0.000 0.560 73 Q N -0.119 119.553 119.800 -0.212 0.000 2.553 73 Q HA 0.701 5.041 4.340 -0.000 0.000 0.293 73 Q C -1.355 174.476 176.000 -0.280 0.000 1.038 73 Q CA -1.226 54.431 55.803 -0.243 0.000 0.777 73 Q CB 2.412 31.051 28.738 -0.165 0.000 1.487 73 Q HN 0.428 nan 8.270 nan 0.000 0.426 74 N N -0.083 118.419 118.700 -0.331 0.000 2.549 74 N HA 0.390 5.130 4.740 -0.000 0.000 0.290 74 N C -1.879 173.542 175.510 -0.149 0.000 1.122 74 N CA -0.422 52.537 53.050 -0.152 0.000 0.885 74 N CB 2.512 40.957 38.487 -0.071 0.000 1.455 74 N HN 0.322 nan 8.380 nan 0.000 0.521 75 V N 2.180 122.120 119.914 0.043 0.000 2.350 75 V HA 0.436 4.556 4.120 -0.000 0.000 0.276 75 V C -0.076 176.171 176.094 0.255 0.000 1.028 75 V CA -0.134 62.266 62.300 0.167 0.000 0.860 75 V CB 1.200 33.154 31.823 0.218 0.000 0.990 75 V HN 0.604 nan 8.190 nan 0.000 0.453 76 T N 6.533 121.181 114.554 0.157 0.000 2.797 76 T HA 0.598 4.948 4.350 -0.000 0.000 0.279 76 T C -0.610 174.184 174.700 0.155 0.000 0.991 76 T CA -0.404 61.774 62.100 0.131 0.000 0.979 76 T CB 1.510 70.373 68.868 -0.009 0.000 0.943 76 T HN 0.239 nan 8.240 nan 0.000 0.444 77 L N 2.766 124.118 121.223 0.215 0.000 2.296 77 L HA 0.684 5.024 4.340 -0.000 0.000 0.286 77 L C 0.010 176.967 176.870 0.146 0.000 1.023 77 L CA 0.099 55.059 54.840 0.200 0.000 0.812 77 L CB 1.681 43.912 42.059 0.287 0.000 1.223 77 L HN 0.642 nan 8.230 nan 0.000 0.421 78 S N 4.218 119.969 115.700 0.085 0.000 2.547 78 S HA 0.766 5.236 4.470 -0.000 0.000 0.281 78 S C -1.438 173.174 174.600 0.020 0.000 1.118 78 S CA -0.531 57.699 58.200 0.051 0.000 0.947 78 S CB 1.105 64.305 63.200 0.000 0.000 1.053 78 S HN 0.574 nan 8.310 nan 0.000 0.482 79 L N 3.973 125.206 121.223 0.017 0.000 2.439 79 L HA 0.684 5.024 4.340 -0.000 0.000 0.270 79 L C -1.818 175.022 176.870 -0.049 0.000 0.972 79 L CA -0.393 54.436 54.840 -0.018 0.000 0.836 79 L CB 1.522 43.584 42.059 0.005 0.000 1.255 79 L HN 0.529 nan 8.230 nan 0.000 0.404 80 D N 4.411 124.736 120.400 -0.126 0.000 2.498 80 D HA 0.402 5.042 4.640 -0.000 0.000 0.247 80 D C -0.737 175.417 176.300 -0.244 0.000 1.070 80 D CA -0.221 53.668 54.000 -0.185 0.000 0.842 80 D CB 2.943 43.506 40.800 -0.394 0.000 1.361 80 D HN 0.180 nan 8.370 nan 0.000 0.484 81 V N 2.556 122.238 119.914 -0.386 0.000 2.333 81 V HA 0.266 4.386 4.120 -0.000 0.000 0.274 81 V C 0.034 175.947 176.094 -0.301 0.000 1.028 81 V CA -0.660 61.377 62.300 -0.438 0.000 0.851 81 V CB 0.627 32.006 31.823 -0.741 0.000 1.000 81 V HN 0.294 nan 8.190 nan 0.000 0.456 82 L N 5.636 126.788 121.223 -0.119 0.000 2.264 82 L HA 0.465 4.805 4.340 -0.000 0.000 0.289 82 L C -0.479 176.439 176.870 0.080 0.000 1.044 82 L CA -0.579 54.277 54.840 0.027 0.000 0.807 82 L CB 0.392 42.440 42.059 -0.019 0.000 1.192 82 L HN 0.599 nan 8.230 nan 0.000 0.425 83 Y N 4.281 124.624 120.300 0.072 0.000 2.425 83 Y HA 0.257 4.807 4.550 -0.000 0.000 0.347 83 Y C -0.177 175.759 175.900 0.059 0.000 0.976 83 Y CA -0.638 57.511 58.100 0.083 0.000 1.190 83 Y CB 0.580 39.125 38.460 0.141 0.000 1.136 83 Y HN 0.456 nan 8.280 nan 0.000 0.517 84 K N 9.472 129.537 120.400 -0.558 0.000 2.357 84 K HA 0.276 4.596 4.320 -0.000 0.000 0.251 84 K C -2.453 173.760 176.600 -0.645 0.000 1.069 84 K CA -1.748 54.273 56.287 -0.443 0.000 0.994 84 K CB 0.510 32.873 32.500 -0.229 0.000 1.411 84 K HN 0.531 nan 8.250 nan 0.000 0.450 91 P HA -0.016 nan 4.420 nan 0.000 0.222 91 P C 0.280 177.563 177.300 -0.028 0.000 1.147 91 P CA 0.681 63.751 63.100 -0.050 0.000 0.790 91 P CB 0.275 31.913 31.700 -0.102 0.000 0.780 92 V N 1.307 121.213 119.914 -0.014 0.000 2.311 92 V HA 0.153 4.273 4.120 -0.000 0.000 0.275 92 V C 0.319 176.443 176.094 0.050 0.000 1.022 92 V CA -1.177 61.153 62.300 0.049 0.000 0.830 92 V CB 1.186 33.051 31.823 0.070 0.000 1.012 92 V HN 0.085 nan 8.190 nan 0.000 0.452 93 E N 4.098 124.330 120.200 0.052 0.000 2.324 93 E HA 0.301 4.651 4.350 -0.000 0.000 0.271 93 E C -1.303 175.327 176.600 0.050 0.000 1.028 93 E CA -0.165 56.254 56.400 0.032 0.000 0.890 93 E CB 1.483 31.190 29.700 0.013 0.000 1.004 93 E HN 0.471 nan 8.360 nan 0.000 0.431 94 V N 4.136 124.079 119.914 0.048 0.000 2.340 94 V HA 0.403 4.523 4.120 -0.000 0.000 0.277 94 V C -0.369 175.774 176.094 0.082 0.000 1.017 94 V CA -0.596 61.746 62.300 0.069 0.000 0.820 94 V CB 1.066 32.931 31.823 0.069 0.000 1.028 94 V HN 0.717 nan 8.190 nan 0.000 0.436 95 A N 7.865 130.746 122.820 0.103 0.000 2.256 95 A HA 0.871 5.191 4.320 -0.000 0.000 0.317 95 A C -2.571 175.139 177.584 0.211 0.000 1.318 95 A CA -1.753 50.367 52.037 0.138 0.000 0.894 95 A CB 0.788 19.846 19.000 0.096 0.000 1.165 95 A HN 0.516 nan 8.150 nan 0.000 0.525 96 P HA 0.278 nan 4.420 nan 0.000 0.267 96 P C -1.114 176.344 177.300 0.262 0.000 1.200 96 P CA 0.617 63.812 63.100 0.158 0.000 0.772 96 P CB 0.176 31.971 31.700 0.159 0.000 0.855 97 Y N 0.708 121.096 120.300 0.147 0.000 2.615 97 Y HA 0.802 5.352 4.550 -0.000 0.000 0.341 97 Y C -1.162 174.845 175.900 0.177 0.000 1.089 97 Y CA -1.842 56.308 58.100 0.083 0.000 1.049 97 Y CB 1.110 39.556 38.460 -0.024 0.000 1.296 97 Y HN 0.395 nan 8.280 nan 0.000 0.470 98 F N -0.596 119.520 119.950 0.277 0.000 2.626 98 F HA 1.065 5.592 4.527 -0.000 0.000 0.311 98 F C -0.281 175.648 175.800 0.215 0.000 1.088 98 F CA -1.024 57.082 58.000 0.177 0.000 0.949 98 F CB 1.895 40.941 39.000 0.077 0.000 1.322 98 F HN 0.969 nan 8.300 nan 0.000 0.461 99 G N 0.113 109.077 108.800 0.274 0.000 2.430 99 G HA2 0.500 4.460 3.960 -0.000 0.000 0.300 99 G HA3 0.500 4.460 3.960 -0.000 0.000 0.300 99 G C -2.464 172.529 174.900 0.155 0.000 1.330 99 G CA -0.372 44.813 45.100 0.142 0.000 0.813 99 G HN 1.143 nan 8.290 nan 0.000 0.487 100 V N -0.666 119.313 119.914 0.109 0.000 2.769 100 V HA 0.989 5.109 4.120 -0.000 0.000 0.312 100 V C -0.580 175.570 176.094 0.092 0.000 1.058 100 V CA -0.716 61.645 62.300 0.101 0.000 0.952 100 V CB 1.819 33.707 31.823 0.108 0.000 1.019 100 V HN 0.922 nan 8.190 nan 0.000 0.445 101 R N 3.274 123.831 120.500 0.095 0.000 2.771 101 R HA 0.594 4.934 4.340 -0.000 0.000 0.274 101 R C -2.053 174.403 176.300 0.260 0.000 0.987 101 R CA -0.423 55.772 56.100 0.157 0.000 0.908 101 R CB 1.890 32.275 30.300 0.141 0.000 1.213 101 R HN 0.769 nan 8.270 nan 0.000 0.468 102 Y N 0.946 121.320 120.300 0.124 0.000 2.346 102 Y HA 0.450 5.000 4.550 -0.000 0.000 0.332 102 Y C -1.050 174.812 175.900 -0.064 0.000 0.985 102 Y CA -0.633 57.480 58.100 0.022 0.000 1.112 102 Y CB 1.718 40.137 38.460 -0.069 0.000 1.170 102 Y HN 0.544 nan 8.280 nan 0.000 0.447 103 N N 5.167 123.553 118.700 -0.524 0.000 2.321 103 N HA 0.347 5.087 4.740 -0.000 0.000 0.299 103 N C -1.824 173.279 175.510 -0.678 0.000 1.048 103 N CA -0.407 52.370 53.050 -0.455 0.000 0.836 103 N CB 0.916 39.035 38.487 -0.614 0.000 1.269 103 N HN 0.477 nan 8.380 nan 0.000 0.486 104 F N 3.940 123.838 119.950 -0.086 0.000 2.313 104 F HA 0.321 4.848 4.527 -0.000 0.000 0.369 104 F C 0.083 175.863 175.800 -0.033 0.000 1.109 104 F CA -0.834 57.144 58.000 -0.037 0.000 1.132 104 F CB 0.247 39.266 39.000 0.032 0.000 1.291 104 F HN 0.337 nan 8.300 nan 0.000 0.496 105 F N 4.022 123.920 119.950 -0.086 0.000 2.404 105 F HA 0.628 5.155 4.527 -0.000 0.000 0.345 105 F C -0.013 175.756 175.800 -0.051 0.000 1.110 105 F CA -0.322 57.612 58.000 -0.110 0.000 1.130 105 F CB 0.714 39.599 39.000 -0.192 0.000 1.129 105 F HN 0.400 nan 8.300 nan 0.000 0.500 106 S N 3.984 119.092 115.700 -0.987 0.000 2.556 106 S HA 0.971 5.441 4.470 -0.000 0.000 0.271 106 S C -0.704 173.096 174.600 -1.334 0.000 1.135 106 S CA -0.157 57.487 58.200 -0.927 0.000 0.858 106 S CB 1.529 64.595 63.200 -0.224 0.000 1.114 106 S HN 1.330 nan 8.310 nan 0.000 0.468 107 G N -0.156 107.828 108.800 -1.360 0.000 2.510 107 G HA2 0.908 4.868 3.960 -0.000 0.000 0.277 107 G HA3 0.908 4.868 3.960 -0.000 0.000 0.277 107 G C -0.005 174.062 174.900 -1.389 0.000 1.223 107 G CA 0.080 44.097 45.100 -1.805 0.000 0.887 107 G HN 2.297 nan 8.290 nan 0.000 0.485 108 G N -1.851 106.312 108.800 -1.063 0.000 2.298 108 G HA2 0.570 4.530 3.960 -0.000 0.000 0.309 108 G HA3 0.570 4.530 3.960 -0.000 0.000 0.309 108 G C -1.149 173.594 174.900 -0.261 0.000 1.279 108 G CA 0.420 45.172 45.100 -0.579 0.000 1.042 108 G HN 2.282 nan 8.290 nan 0.000 0.480 109 Y N -0.991 119.311 120.300 0.003 0.000 2.524 109 Y HA 0.868 5.417 4.550 -0.000 0.000 0.347 109 Y C 0.223 176.312 175.900 0.315 0.000 1.005 109 Y CA -0.366 57.888 58.100 0.255 0.000 1.025 109 Y CB 1.660 40.312 38.460 0.321 0.000 1.275 109 Y HN 1.294 nan 8.280 nan 0.000 0.460 110 T N -0.825 114.044 114.554 0.526 0.000 2.905 110 T HA 0.559 4.909 4.350 -0.000 0.000 0.283 110 T C -1.411 173.565 174.700 0.460 0.000 1.031 110 T CA -0.592 61.733 62.100 0.375 0.000 1.002 110 T CB 1.823 70.831 68.868 0.233 0.000 1.200 110 T HN 0.796 nan 8.240 nan 0.000 0.560 111 D N 0.670 121.266 120.400 0.327 0.000 2.505 111 D HA 0.499 5.139 4.640 -0.000 0.000 0.250 111 D C -2.093 174.305 176.300 0.165 0.000 1.164 111 D CA -2.147 52.035 54.000 0.303 0.000 0.870 111 D CB 1.932 42.928 40.800 0.328 0.000 1.160 111 D HN 0.301 nan 8.370 nan 0.000 0.549 112 P HA 0.296 nan 4.420 nan 0.000 0.267 112 P C -0.957 176.365 177.300 0.037 0.000 1.289 112 P CA -0.148 62.992 63.100 0.066 0.000 0.866 112 P CB 0.387 32.120 31.700 0.055 0.000 1.309 113 E N -1.403 118.816 120.200 0.032 0.000 7.893 113 E HA -0.099 4.251 4.350 -0.000 0.000 0.479 113 E C -0.348 176.223 176.600 -0.049 0.000 0.816 113 E CA 0.295 56.697 56.400 0.002 0.000 1.709 113 E CB -1.088 28.618 29.700 0.011 0.000 0.964 113 E HN 0.007 nan 8.360 nan 0.000 0.262 114 D N 1.217 121.573 120.400 -0.074 0.000 2.357 114 D HA 0.141 4.781 4.640 -0.000 0.000 0.284 114 D C 0.152 176.444 176.300 -0.014 0.000 1.184 114 D CA 1.002 54.979 54.000 -0.039 0.000 0.973 114 D CB -0.032 40.743 40.800 -0.040 0.000 0.945 114 D HN 0.604 nan 8.370 nan 0.000 0.279 115 N N 0.024 118.718 118.700 -0.010 0.000 2.226 115 N HA 0.044 4.783 4.740 -0.000 0.000 0.232 115 N C -0.191 175.378 175.510 0.098 0.000 1.255 115 N CA 0.514 53.587 53.050 0.040 0.000 0.855 115 N CB 0.321 38.831 38.487 0.039 0.000 1.095 115 N HN 0.500 nan 8.380 nan 0.000 0.444 116 L N -2.158 119.153 121.223 0.145 0.000 0.897 116 L HA -0.111 4.229 4.340 -0.000 0.000 0.501 116 L C 0.432 177.408 176.870 0.177 0.000 0.799 116 L CA 0.557 55.536 54.840 0.232 0.000 1.788 116 L CB -1.372 40.883 42.059 0.327 0.000 1.333 116 L HN 1.057 nan 8.230 nan 0.000 0.357 117 T N -2.262 112.366 114.554 0.123 0.000 4.526 117 T HA -0.290 4.060 4.350 -0.000 0.000 0.332 117 T C 0.578 175.334 174.700 0.093 0.000 0.846 117 T CA 1.008 63.165 62.100 0.094 0.000 1.955 117 T CB -2.319 66.600 68.868 0.085 0.000 2.056 117 T HN 0.767 nan 8.240 nan 0.000 0.866 118 I N -0.080 120.556 120.570 0.110 0.000 7.356 118 I HA -0.214 3.956 4.170 -0.000 0.000 0.126 118 I C 0.482 176.661 176.117 0.102 0.000 1.829 118 I CA 1.871 63.232 61.300 0.101 0.000 2.068 118 I CB -1.698 36.343 38.000 0.068 0.000 3.620 118 I HN 0.983 nan 8.210 nan 0.000 0.179 119 K N 1.537 122.019 120.400 0.136 0.000 2.315 119 K HA 0.983 5.303 4.320 -0.000 0.000 0.264 119 K C -0.960 175.716 176.600 0.126 0.000 0.928 119 K CA -0.776 55.578 56.287 0.110 0.000 0.768 119 K CB 1.600 34.153 32.500 0.088 0.000 1.477 119 K HN 0.491 nan 8.250 nan 0.000 0.363 120 A N 0.496 123.355 122.820 0.066 0.000 2.475 120 A HA 0.526 4.846 4.320 -0.000 0.000 0.301 120 A C -1.566 175.961 177.584 -0.096 0.000 1.059 120 A CA -0.655 51.397 52.037 0.025 0.000 0.710 120 A CB 2.029 21.063 19.000 0.057 0.000 1.288 120 A HN 0.508 nan 8.150 nan 0.000 0.408 121 Q N 0.415 120.046 119.800 -0.281 0.000 2.353 121 Q HA 0.647 4.986 4.340 -0.000 0.000 0.268 121 Q C -1.318 174.537 176.000 -0.241 0.000 1.045 121 Q CA -0.478 55.107 55.803 -0.363 0.000 0.811 121 Q CB 2.616 30.931 28.738 -0.706 0.000 1.305 121 Q HN 0.726 nan 8.270 nan 0.000 0.447 122 T N 2.927 117.396 114.554 -0.142 0.000 2.881 122 T HA 0.579 4.929 4.350 -0.000 0.000 0.290 122 T C -0.342 174.279 174.700 -0.132 0.000 1.000 122 T CA -0.454 61.593 62.100 -0.087 0.000 0.978 122 T CB 0.787 69.707 68.868 0.086 0.000 0.997 122 T HN 0.363 nan 8.240 nan 0.000 0.443 123 I N 2.710 123.160 120.570 -0.200 0.000 2.493 123 I HA 0.682 4.852 4.170 -0.000 0.000 0.298 123 I C 0.247 176.353 176.117 -0.017 0.000 0.998 123 I CA -0.863 60.385 61.300 -0.087 0.000 1.137 123 I CB 1.994 39.923 38.000 -0.118 0.000 1.310 123 I HN 0.692 nan 8.210 nan 0.000 0.445 124 S N 3.159 118.939 115.700 0.134 0.000 2.569 124 S HA 0.751 5.221 4.470 -0.000 0.000 0.280 124 S C -0.862 173.912 174.600 0.290 0.000 1.111 124 S CA -0.694 57.620 58.200 0.190 0.000 0.887 124 S CB 2.196 65.452 63.200 0.093 0.000 1.095 124 S HN 0.627 nan 8.310 nan 0.000 0.476 125 S N 1.333 117.198 115.700 0.276 0.000 2.603 125 S HA 0.556 5.026 4.470 -0.000 0.000 0.274 125 S C -1.999 172.544 174.600 -0.096 0.000 1.168 125 S CA -0.719 57.472 58.200 -0.015 0.000 0.963 125 S CB 0.636 63.654 63.200 -0.302 0.000 1.078 125 S HN 0.722 nan 8.310 nan 0.000 0.477 126 N N 3.549 122.137 118.700 -0.186 0.000 2.408 126 N HA 0.506 5.246 4.740 -0.000 0.000 0.280 126 N C -1.016 174.176 175.510 -0.529 0.000 1.002 126 N CA -0.403 52.417 53.050 -0.384 0.000 0.907 126 N CB 1.549 39.910 38.487 -0.210 0.000 1.161 126 N HN 0.662 nan 8.380 nan 0.000 0.488 127 Q N 0.673 119.991 119.800 -0.803 0.000 2.345 127 Q HA 0.411 4.751 4.340 -0.000 0.000 0.275 127 Q C -1.048 174.665 176.000 -0.479 0.000 1.063 127 Q CA -0.968 54.532 55.803 -0.505 0.000 0.819 127 Q CB 2.845 31.377 28.738 -0.344 0.000 1.356 127 Q HN 0.411 nan 8.270 nan 0.000 0.418 128 L N 1.027 122.200 121.223 -0.083 0.000 2.349 128 L HA 0.727 5.067 4.340 -0.000 0.000 0.275 128 L C -0.269 176.724 176.870 0.204 0.000 1.115 128 L CA 0.588 55.523 54.840 0.158 0.000 0.820 128 L CB 0.898 43.090 42.059 0.222 0.000 1.135 128 L HN 0.694 nan 8.230 nan 0.000 0.445 129 G N 5.117 113.910 108.800 -0.011 0.000 2.569 129 G HA2 0.691 4.651 3.960 -0.000 0.000 0.300 129 G HA3 0.691 4.651 3.960 -0.000 0.000 0.300 129 G C -1.675 173.088 174.900 -0.228 0.000 1.269 129 G CA -0.786 43.980 45.100 -0.557 0.000 0.959 129 G HN 0.674 nan 8.290 nan 0.000 0.478 130 L N -0.213 120.858 121.223 -0.253 0.000 2.354 130 L HA 0.894 5.234 4.340 -0.000 0.000 0.264 130 L C 0.419 177.248 176.870 -0.068 0.000 1.008 130 L CA -0.807 54.003 54.840 -0.049 0.000 0.819 130 L CB 2.612 44.712 42.059 0.067 0.000 1.339 130 L HN 0.832 nan 8.230 nan 0.000 0.420 131 G N 1.122 109.956 108.800 0.056 0.000 2.692 131 G HA2 0.729 4.689 3.960 -0.000 0.000 0.291 131 G HA3 0.729 4.689 3.960 -0.000 0.000 0.291 131 G C -1.733 173.257 174.900 0.150 0.000 1.423 131 G CA -0.534 44.624 45.100 0.097 0.000 0.843 131 G HN 0.431 nan 8.290 nan 0.000 0.486 132 L N -1.608 119.661 121.223 0.077 0.000 2.250 132 L HA 1.105 5.445 4.340 -0.000 0.000 0.252 132 L C 0.400 177.079 176.870 -0.318 0.000 1.054 132 L CA -0.801 54.002 54.840 -0.062 0.000 0.856 132 L CB 1.397 43.455 42.059 -0.002 0.000 1.443 132 L HN 1.485 nan 8.230 nan 0.000 0.427 133 G N -1.263 107.088 108.800 -0.749 0.000 2.349 133 G HA2 0.553 4.513 3.960 -0.000 0.000 0.294 133 G HA3 0.553 4.513 3.960 -0.000 0.000 0.294 133 G C -2.225 172.244 174.900 -0.718 0.000 1.380 133 G CA -0.384 44.248 45.100 -0.779 0.000 0.811 133 G HN 0.637 nan 8.290 nan 0.000 0.519 134 V N 0.471 120.258 119.914 -0.210 0.000 2.531 134 V HA 0.679 4.799 4.120 -0.000 0.000 0.301 134 V C 0.101 176.344 176.094 0.250 0.000 1.034 134 V CA -0.764 61.556 62.300 0.034 0.000 0.865 134 V CB 1.641 33.486 31.823 0.038 0.000 0.995 134 V HN 0.826 nan 8.190 nan 0.000 0.424 135 R N 3.315 124.010 120.500 0.325 0.000 2.338 135 R HA 0.793 5.133 4.340 -0.000 0.000 0.317 135 R C -0.535 175.843 176.300 0.129 0.000 0.968 135 R CA -0.317 55.920 56.100 0.229 0.000 0.849 135 R CB 1.483 31.889 30.300 0.176 0.000 1.128 135 R HN 0.844 nan 8.270 nan 0.000 0.448 136 A N 3.252 126.128 122.820 0.093 0.000 2.311 136 A HA 0.718 5.037 4.320 -0.000 0.000 0.306 136 A C -1.121 176.494 177.584 0.053 0.000 1.189 136 A CA -0.583 51.500 52.037 0.077 0.000 0.791 136 A CB 1.509 20.557 19.000 0.080 0.000 1.172 136 A HN 0.782 nan 8.150 nan 0.000 0.481 137 A N 2.255 125.109 122.820 0.058 0.000 2.331 137 A HA 0.721 5.041 4.320 -0.000 0.000 0.320 137 A C -1.021 176.637 177.584 0.124 0.000 1.138 137 A CA -0.493 51.569 52.037 0.042 0.000 0.790 137 A CB 0.687 19.694 19.000 0.012 0.000 1.206 137 A HN 1.720 nan 8.150 nan 0.000 0.470 138 Y N 1.958 122.251 120.300 -0.012 0.000 2.361 138 Y HA 0.690 5.240 4.550 -0.000 0.000 0.337 138 Y C -3.144 172.746 175.900 -0.017 0.000 0.965 138 Y CA -3.834 54.260 58.100 -0.011 0.000 1.091 138 Y CB 1.173 39.632 38.460 -0.002 0.000 1.182 138 Y HN 0.407 nan 8.280 nan 0.000 0.450 139 P HA -0.025 nan 4.420 nan 0.000 0.255 139 P C 0.102 177.532 177.300 0.217 0.000 1.161 139 P CA 0.926 64.122 63.100 0.159 0.000 0.768 139 P CB 0.593 32.346 31.700 0.090 0.000 0.746 140 L N 2.736 124.036 121.223 0.128 0.000 2.471 140 L HA 0.231 4.571 4.340 -0.000 0.000 0.186 140 L C 1.361 178.277 176.870 0.077 0.000 1.191 140 L CA 0.504 55.413 54.840 0.116 0.000 0.835 140 L CB -0.378 41.718 42.059 0.062 0.000 1.092 140 L HN 0.268 nan 8.230 nan 0.000 0.495 141 M N -0.289 119.347 119.600 0.059 0.000 2.679 141 M HA 0.384 4.864 4.480 -0.000 0.000 0.287 141 M C -2.347 173.982 176.300 0.048 0.000 1.202 141 M CA -1.695 53.637 55.300 0.053 0.000 0.911 141 M CB 0.332 32.967 32.600 0.058 0.000 1.556 141 M HN -0.217 nan 8.290 nan 0.000 0.511 142 P HA 0.260 nan 4.420 nan 0.000 0.280 142 P C -0.778 176.552 177.300 0.050 0.000 1.244 142 P CA 0.119 63.243 63.100 0.039 0.000 0.784 142 P CB 0.446 32.167 31.700 0.034 0.000 0.913 143 N N -0.717 118.010 118.700 0.046 0.000 2.965 143 N HA -0.172 4.568 4.740 -0.000 0.000 0.232 143 N C -0.546 175.008 175.510 0.072 0.000 0.913 143 N CA 0.790 53.879 53.050 0.064 0.000 0.981 143 N CB -1.457 37.084 38.487 0.089 0.000 1.077 143 N HN 0.324 nan 8.380 nan 0.000 0.589 144 L N 0.295 121.542 121.223 0.040 0.000 2.410 144 L HA 0.699 5.039 4.340 -0.000 0.000 0.270 144 L C -0.868 175.976 176.870 -0.043 0.000 0.983 144 L CA -0.284 54.549 54.840 -0.012 0.000 0.822 144 L CB 2.293 44.374 42.059 0.036 0.000 1.285 144 L HN -0.004 nan 8.230 nan 0.000 0.409 145 S N 3.997 119.627 115.700 -0.117 0.000 2.547 145 S HA 0.615 5.084 4.470 -0.000 0.000 0.281 145 S C -1.196 173.318 174.600 -0.145 0.000 1.118 145 S CA -0.469 57.680 58.200 -0.085 0.000 0.947 145 S CB 1.724 64.886 63.200 -0.064 0.000 1.053 145 S HN 0.637 nan 8.310 nan 0.000 0.482 146 L N 4.545 125.672 121.223 -0.158 0.000 2.380 146 L HA 0.589 4.929 4.340 -0.000 0.000 0.273 146 L C -0.981 175.790 176.870 -0.165 0.000 1.138 146 L CA 0.320 55.032 54.840 -0.214 0.000 0.832 146 L CB 0.716 42.548 42.059 -0.378 0.000 1.124 146 L HN 0.427 nan 8.230 nan 0.000 0.454 147 V N 4.426 124.268 119.914 -0.121 0.000 2.588 147 V HA 0.778 4.898 4.120 -0.000 0.000 0.304 147 V C 0.303 176.375 176.094 -0.036 0.000 1.042 147 V CA -0.350 61.911 62.300 -0.066 0.000 0.877 147 V CB 1.535 33.325 31.823 -0.056 0.000 0.996 147 V HN 0.912 nan 8.190 nan 0.000 0.425 148 G N 1.866 110.664 108.800 -0.004 0.000 2.513 148 G HA2 0.649 4.609 3.960 -0.000 0.000 0.317 148 G HA3 0.649 4.609 3.960 -0.000 0.000 0.317 148 G C -1.759 173.185 174.900 0.074 0.000 1.277 148 G CA -0.240 44.879 45.100 0.031 0.000 0.955 148 G HN 0.561 nan 8.290 nan 0.000 0.484 149 D N 1.413 121.874 120.400 0.101 0.000 2.855 149 D HA 0.376 5.016 4.640 -0.000 0.000 0.241 149 D C -1.208 175.192 176.300 0.168 0.000 1.277 149 D CA -0.408 53.686 54.000 0.157 0.000 0.918 149 D CB 1.968 42.856 40.800 0.146 0.000 1.462 149 D HN 0.334 nan 8.370 nan 0.000 0.559 150 L N 3.257 124.581 121.223 0.168 0.000 2.333 150 L HA 0.891 5.231 4.340 -0.000 0.000 0.280 150 L C -0.374 176.581 176.870 0.141 0.000 1.004 150 L CA -0.230 54.697 54.840 0.146 0.000 0.820 150 L CB 1.488 43.604 42.059 0.096 0.000 1.247 150 L HN 0.479 nan 8.230 nan 0.000 0.416 151 G N 3.567 112.472 108.800 0.175 0.000 2.660 151 G HA2 0.639 4.599 3.960 -0.000 0.000 0.294 151 G HA3 0.639 4.599 3.960 -0.000 0.000 0.294 151 G C -1.998 172.997 174.900 0.158 0.000 1.369 151 G CA -0.518 44.670 45.100 0.146 0.000 0.912 151 G HN 0.427 nan 8.290 nan 0.000 0.479 152 V N 1.190 121.181 119.914 0.129 0.000 2.540 152 V HA 0.517 4.637 4.120 -0.000 0.000 0.302 152 V C -1.163 175.038 176.094 0.179 0.000 1.035 152 V CA -0.783 61.618 62.300 0.169 0.000 0.873 152 V CB 1.896 33.818 31.823 0.165 0.000 0.992 152 V HN 0.692 nan 8.190 nan 0.000 0.428 153 D N 2.194 122.693 120.400 0.165 0.000 2.457 153 D HA 0.421 5.061 4.640 -0.000 0.000 0.240 153 D C -1.328 174.903 176.300 -0.114 0.000 1.041 153 D CA -0.198 53.812 54.000 0.017 0.000 0.861 153 D CB 2.498 43.310 40.800 0.020 0.000 1.394 153 D HN 0.507 nan 8.370 nan 0.000 0.473 154 Y N 1.695 121.673 120.300 -0.536 0.000 2.341 154 Y HA 0.391 4.941 4.550 -0.000 0.000 0.338 154 Y C -1.456 173.870 175.900 -0.956 0.000 0.965 154 Y CA -0.761 56.799 58.100 -0.901 0.000 1.108 154 Y CB 0.659 38.383 38.460 -1.227 0.000 1.180 154 Y HN 0.260 nan 8.280 nan 0.000 0.458 155 Y N 6.156 125.660 120.300 -1.327 0.000 2.328 155 Y HA 0.373 4.923 4.550 -0.000 0.000 0.337 155 Y C -0.630 174.453 175.900 -1.362 0.000 1.008 155 Y CA -0.801 56.664 58.100 -1.058 0.000 1.129 155 Y CB 0.527 38.622 38.460 -0.607 0.000 1.185 155 Y HN 0.477 nan 8.280 nan 0.000 0.476 156 F N 2.238 121.873 119.950 -0.524 0.000 2.572 156 F HA 0.062 4.589 4.527 -0.000 0.000 0.370 156 F C 0.861 176.515 175.800 -0.243 0.000 1.103 156 F CA -0.623 57.205 58.000 -0.287 0.000 1.286 156 F CB 0.400 39.339 39.000 -0.101 0.000 1.105 156 F HN 0.459 nan 8.300 nan 0.000 0.583 157 Q N 2.249 122.051 119.800 0.004 0.000 2.421 157 Q HA 0.628 4.968 4.340 -0.000 0.000 0.255 157 Q C -0.721 175.237 176.000 -0.071 0.000 1.013 157 Q CA -0.541 55.236 55.803 -0.043 0.000 0.895 157 Q CB 1.145 29.946 28.738 0.106 0.000 1.271 157 Q HN 0.763 nan 8.270 nan 0.000 0.460 158 A N 1.278 123.980 122.820 -0.198 0.000 2.567 158 A HA 0.504 4.824 4.320 -0.000 0.000 0.289 158 A C -0.925 176.461 177.584 -0.329 0.000 1.177 158 A CA -0.879 51.013 52.037 -0.242 0.000 0.694 158 A CB 0.951 19.800 19.000 -0.251 0.000 1.292 158 A HN 0.932 nan 8.150 nan 0.000 0.425 159 c N 0.150 118.605 118.600 -0.241 0.000 2.665 159 c HA 0.380 4.950 4.570 -0.000 0.000 0.416 159 c C -0.379 173.562 174.090 -0.248 0.000 1.305 159 c CA 0.754 56.993 56.329 -0.150 0.000 1.903 159 c CB -1.575 40.896 42.510 -0.064 0.000 2.704 159 c HN 0.418 nan 8.230 nan 0.000 0.629 160 F N 1.504 121.519 119.950 0.108 0.000 2.427 160 F HA 0.349 4.876 4.527 -0.000 0.000 0.346 160 F C 0.756 176.578 175.800 0.037 0.000 1.120 160 F CA -0.166 57.864 58.000 0.051 0.000 1.033 160 F CB 1.239 40.247 39.000 0.013 0.000 1.126 160 F HN 0.420 nan 8.300 nan 0.000 0.462 161 T N 4.414 119.093 114.554 0.209 0.000 2.756 161 T HA 0.360 4.710 4.350 -0.000 0.000 0.290 161 T C -0.190 174.564 174.700 0.091 0.000 0.985 161 T CA -0.657 61.518 62.100 0.125 0.000 0.955 161 T CB 0.761 69.684 68.868 0.092 0.000 0.930 161 T HN 0.454 nan 8.240 nan 0.000 0.451 162 R N 2.825 123.357 120.500 0.053 0.000 2.407 162 R HA 0.653 4.993 4.340 -0.000 0.000 0.303 162 R C -1.474 174.826 176.300 -0.001 0.000 0.981 162 R CA -0.512 55.589 56.100 0.002 0.000 0.905 162 R CB 0.915 31.198 30.300 -0.029 0.000 1.099 162 R HN 0.407 nan 8.270 nan 0.000 0.459 163 V N 4.176 124.080 119.914 -0.017 0.000 2.443 163 V HA 0.251 4.371 4.120 -0.000 0.000 0.293 163 V C -0.295 175.781 176.094 -0.031 0.000 1.021 163 V CA -0.707 61.587 62.300 -0.009 0.000 0.848 163 V CB 1.518 33.348 31.823 0.012 0.000 0.998 163 V HN 0.790 nan 8.190 nan 0.000 0.424 164 E N 3.508 123.694 120.200 -0.023 0.000 2.242 164 E HA 0.513 4.863 4.350 -0.000 0.000 0.275 164 E C -0.780 175.816 176.600 -0.007 0.000 1.002 164 E CA -0.489 55.894 56.400 -0.028 0.000 0.841 164 E CB 1.743 31.433 29.700 -0.015 0.000 1.109 164 E HN 0.778 nan 8.360 nan 0.000 0.394 165 E N 2.453 122.652 120.200 -0.002 0.000 2.212 165 E HA 0.206 4.556 4.350 -0.000 0.000 0.268 165 E C -1.281 175.335 176.600 0.027 0.000 0.902 165 E CA -0.808 55.601 56.400 0.014 0.000 0.779 165 E CB 1.341 31.051 29.700 0.016 0.000 1.172 165 E HN 0.364 nan 8.360 nan 0.000 0.409 166 D N 1.576 121.992 120.400 0.028 0.000 2.348 166 D HA 0.034 4.674 4.640 -0.000 0.000 0.249 166 D C 0.427 176.749 176.300 0.036 0.000 1.110 166 D CA -0.226 53.794 54.000 0.033 0.000 0.967 166 D CB 1.433 42.249 40.800 0.027 0.000 1.139 166 D HN 0.507 nan 8.370 nan 0.000 0.466 167 D N -0.315 120.109 120.400 0.040 0.000 2.123 167 D HA -0.131 4.509 4.640 -0.000 0.000 0.196 167 D C 1.253 177.570 176.300 0.029 0.000 0.992 167 D CA 1.228 55.251 54.000 0.039 0.000 0.833 167 D CB 0.162 40.986 40.800 0.040 0.000 0.954 167 D HN 0.163 nan 8.370 nan 0.000 0.455 168 S N -1.377 114.338 115.700 0.025 0.000 2.555 168 S HA 0.218 4.688 4.470 -0.000 0.000 0.230 168 S C 1.638 176.248 174.600 0.017 0.000 0.978 168 S CA 0.863 59.075 58.200 0.019 0.000 0.934 168 S CB 0.343 63.554 63.200 0.018 0.000 0.766 168 S HN 0.602 nan 8.310 nan 0.000 0.533 169 G N 1.513 110.324 108.800 0.018 0.000 2.238 169 G HA2 -0.223 3.736 3.960 -0.000 0.000 0.217 169 G HA3 -0.223 3.736 3.960 -0.000 0.000 0.217 169 G C -0.234 174.674 174.900 0.014 0.000 0.996 169 G CA -0.456 44.653 45.100 0.015 0.000 0.632 169 G HN 0.550 nan 8.290 nan 0.000 0.503 170 N N 1.843 120.553 118.700 0.016 0.000 2.434 170 N HA 0.401 5.141 4.740 -0.000 0.000 0.268 170 N C 0.077 175.595 175.510 0.015 0.000 1.256 170 N CA 0.526 53.584 53.050 0.015 0.000 0.914 170 N CB 0.546 39.042 38.487 0.016 0.000 1.088 170 N HN 0.420 nan 8.380 nan 0.000 0.478 171 K N 1.218 121.625 120.400 0.013 0.000 2.143 171 K HA 0.384 4.704 4.320 -0.000 0.000 0.272 171 K C -0.182 176.425 176.600 0.013 0.000 1.001 171 K CA -0.678 55.616 56.287 0.012 0.000 0.915 171 K CB 1.137 33.644 32.500 0.012 0.000 1.047 171 K HN 0.609 nan 8.250 nan 0.000 0.458 172 S N 1.764 117.471 115.700 0.012 0.000 2.568 172 S HA 0.345 4.815 4.470 -0.000 0.000 0.293 172 S C -1.048 173.559 174.600 0.012 0.000 1.089 172 S CA -0.882 57.325 58.200 0.013 0.000 0.945 172 S CB 2.043 65.251 63.200 0.014 0.000 1.077 172 S HN 0.645 nan 8.310 nan 0.000 0.485 173 Q N 0.967 120.777 119.800 0.016 0.000 2.372 173 Q HA 0.693 5.033 4.340 -0.000 0.000 0.273 173 Q C -1.402 174.612 176.000 0.023 0.000 1.078 173 Q CA -0.605 55.210 55.803 0.020 0.000 0.806 173 Q CB 2.028 30.780 28.738 0.024 0.000 1.332 173 Q HN 1.040 nan 8.270 nan 0.000 0.435 174 S N 0.998 116.715 115.700 0.028 0.000 2.638 174 S HA 0.888 5.358 4.470 -0.000 0.000 0.274 174 S C -1.029 173.601 174.600 0.050 0.000 1.157 174 S CA -0.416 57.805 58.200 0.034 0.000 0.826 174 S CB 1.658 64.875 63.200 0.028 0.000 1.139 174 S HN 0.834 nan 8.310 nan 0.000 0.474 175 S N -0.721 115.016 115.700 0.061 0.000 2.615 175 S HA 0.868 5.337 4.470 -0.000 0.000 0.269 175 S C -1.465 173.201 174.600 0.109 0.000 1.161 175 S CA -0.635 57.620 58.200 0.091 0.000 0.817 175 S CB 1.237 64.484 63.200 0.078 0.000 1.131 175 S HN 2.001 nan 8.310 nan 0.000 0.467 176 V N -0.101 119.914 119.914 0.168 0.000 3.048 176 V HA 0.738 4.858 4.120 -0.000 0.000 0.303 176 V C -1.436 174.788 176.094 0.217 0.000 1.214 176 V CA -0.407 62.012 62.300 0.199 0.000 0.984 176 V CB 1.326 33.299 31.823 0.250 0.000 1.054 176 V HN 1.399 nan 8.190 nan 0.000 0.430 177 c N 5.358 123.991 118.600 0.056 0.000 2.802 177 c HA 0.664 5.233 4.570 -0.000 0.000 0.307 177 c C -2.716 171.015 174.090 -0.599 0.000 1.222 177 c CA -1.329 54.875 56.329 -0.209 0.000 1.580 177 c CB 2.035 44.460 42.510 -0.141 0.000 2.119 177 c HN 0.767 nan 8.230 nan 0.000 0.479 178 P HA 0.183 nan 4.420 nan 0.000 0.264 178 P C -0.071 177.023 177.300 -0.343 0.000 1.183 178 P CA 0.715 63.303 63.100 -0.853 0.000 0.763 178 P CB 0.246 31.613 31.700 -0.555 0.000 0.807 179 G N 2.524 111.214 108.800 -0.184 0.000 3.428 179 G HA2 0.183 4.143 3.960 -0.000 0.000 0.344 179 G HA3 0.183 4.143 3.960 -0.000 0.000 0.344 179 G C -0.505 174.382 174.900 -0.021 0.000 1.256 179 G CA -0.257 44.785 45.100 -0.097 0.000 1.209 179 G HN 0.269 nan 8.290 nan 0.000 0.470 180 D N 0.905 121.300 120.400 -0.009 0.000 2.358 180 D HA 0.158 4.798 4.640 -0.000 0.000 0.244 180 D C 2.058 178.418 176.300 0.100 0.000 1.163 180 D CA -0.016 54.011 54.000 0.046 0.000 0.945 180 D CB 1.405 42.243 40.800 0.063 0.000 1.152 180 D HN 0.303 nan 8.370 nan 0.000 0.451 181 S N 0.110 115.856 115.700 0.077 0.000 2.359 181 S HA -0.164 4.306 4.470 -0.000 0.000 0.223 181 S C 1.900 176.557 174.600 0.095 0.000 1.039 181 S CA 1.089 59.333 58.200 0.074 0.000 1.042 181 S CB -0.738 62.493 63.200 0.052 0.000 0.915 181 S HN 0.601 nan 8.310 nan 0.000 0.439 182 G N -0.674 108.187 108.800 0.101 0.000 2.956 182 G HA2 0.055 4.015 3.960 -0.000 0.000 0.207 182 G HA3 0.055 4.015 3.960 -0.000 0.000 0.207 182 G C 0.842 175.808 174.900 0.109 0.000 1.162 182 G CA 0.075 45.228 45.100 0.088 0.000 0.796 182 G HN 0.495 nan 8.290 nan 0.000 0.527 183 Y N 1.713 122.040 120.300 0.045 0.000 2.092 183 Y HA -0.148 4.402 4.550 -0.000 0.000 0.282 183 Y C 2.716 178.652 175.900 0.059 0.000 1.126 183 Y CA 1.901 60.041 58.100 0.067 0.000 1.111 183 Y CB 0.039 38.544 38.460 0.075 0.000 0.987 183 Y HN 0.262 nan 8.280 nan 0.000 0.489 184 E N 0.167 120.402 120.200 0.058 0.000 2.147 184 E HA -0.262 4.088 4.350 -0.000 0.000 0.199 184 E C 1.736 178.284 176.600 -0.087 0.000 1.005 184 E CA 1.700 58.089 56.400 -0.018 0.000 0.810 184 E CB -0.483 29.256 29.700 0.066 0.000 0.736 184 E HN 0.612 nan 8.360 nan 0.000 0.460 185 D N 0.613 120.980 120.400 -0.056 0.000 2.084 185 D HA -0.094 4.546 4.640 -0.000 0.000 0.196 185 D C 2.276 178.456 176.300 -0.199 0.000 0.985 185 D CA 0.812 54.784 54.000 -0.047 0.000 0.826 185 D CB -0.412 40.400 40.800 0.019 0.000 0.978 185 D HN 0.019 nan 8.370 nan 0.000 0.456 186 V N 1.649 121.407 119.914 -0.261 0.000 2.324 186 V HA -0.261 3.859 4.120 -0.000 0.000 0.250 186 V C 2.227 177.938 176.094 -0.638 0.000 1.060 186 V CA 1.699 63.739 62.300 -0.435 0.000 1.042 186 V CB -0.587 30.974 31.823 -0.437 0.000 0.650 186 V HN 0.158 nan 8.190 nan 0.000 0.450 187 N N 0.193 118.556 118.700 -0.562 0.000 2.188 187 N HA -0.161 4.579 4.740 -0.000 0.000 0.184 187 N C 1.827 177.170 175.510 -0.278 0.000 1.018 187 N CA 1.505 54.306 53.050 -0.414 0.000 0.858 187 N CB -0.188 38.067 38.487 -0.387 0.000 0.989 187 N HN 0.443 nan 8.380 nan 0.000 0.426 188 K N -1.143 119.128 120.400 -0.215 0.000 2.057 188 K HA -0.105 4.215 4.320 -0.000 0.000 0.206 188 K C 1.770 178.241 176.600 -0.216 0.000 1.050 188 K CA 0.986 57.202 56.287 -0.118 0.000 0.935 188 K CB -0.237 32.282 32.500 0.032 0.000 0.715 188 K HN 0.135 nan 8.250 nan 0.000 0.439 189 F N 1.581 121.098 119.950 -0.722 0.000 2.128 189 F HA -0.009 4.518 4.527 -0.000 0.000 0.295 189 F C 0.529 175.976 175.800 -0.589 0.000 1.100 189 F CA 0.404 57.823 58.000 -0.969 0.000 1.260 189 F CB -0.234 37.965 39.000 -1.335 0.000 1.009 189 F HN -0.356 nan 8.300 nan 0.000 0.476 190 V N 1.907 121.401 119.914 -0.700 0.000 2.555 190 V HA 0.125 4.245 4.120 -0.000 0.000 0.286 190 V C 0.583 176.380 176.094 -0.496 0.000 1.044 190 V CA 0.329 62.183 62.300 -0.743 0.000 1.026 190 V CB 0.597 31.853 31.823 -0.946 0.000 0.981 190 V HN 0.415 nan 8.190 nan 0.000 0.480 191 T N 2.052 116.357 114.554 -0.415 0.000 3.379 191 T HA 0.259 4.609 4.350 -0.000 0.000 0.274 191 T C 0.047 174.448 174.700 -0.498 0.000 1.555 191 T CA -0.743 61.167 62.100 -0.317 0.000 1.297 191 T CB 0.095 68.864 68.868 -0.165 0.000 1.132 191 T HN 0.723 nan 8.240 nan 0.000 0.722 192 Q N 1.118 120.471 119.800 -0.744 0.000 2.317 192 Q HA 0.377 4.717 4.340 -0.000 0.000 0.229 192 Q C -2.781 172.878 176.000 -0.568 0.000 0.984 192 Q CA -2.106 53.016 55.803 -1.136 0.000 0.911 192 Q CB 0.076 28.090 28.738 -1.207 0.000 1.217 192 Q HN 0.159 nan 8.270 nan 0.000 0.501 193 P HA -0.024 nan 4.420 nan 0.000 0.263 193 P C -0.396 176.702 177.300 -0.336 0.000 1.175 193 P CA 0.495 63.355 63.100 -0.401 0.000 0.761 193 P CB 0.610 31.933 31.700 -0.628 0.000 0.794 194 E N 1.899 121.949 120.200 -0.249 0.000 3.045 194 E HA 0.139 4.489 4.350 -0.000 0.000 0.219 194 E C -0.632 175.724 176.600 -0.405 0.000 1.168 194 E CA -0.283 55.897 56.400 -0.366 0.000 1.067 194 E CB 0.099 29.687 29.700 -0.186 0.000 2.714 194 E HN 0.296 nan 8.360 nan 0.000 0.562 195 W N 1.863 123.154 121.300 -0.016 0.000 2.331 195 W HA 0.457 5.117 4.660 -0.000 0.000 0.306 195 W C -0.906 175.587 176.519 -0.043 0.000 1.162 195 W CA -0.567 56.795 57.345 0.028 0.000 1.232 195 W CB 1.540 31.033 29.460 0.055 0.000 1.235 195 W HN -0.045 nan 8.180 nan 0.000 0.479 196 V N 5.678 125.677 119.914 0.142 0.000 2.487 196 V HA 0.323 4.443 4.120 -0.000 0.000 0.298 196 V C -0.506 175.586 176.094 -0.004 0.000 1.028 196 V CA -1.174 61.077 62.300 -0.082 0.000 0.860 196 V CB 1.352 32.956 31.823 -0.365 0.000 0.991 196 V HN 0.308 nan 8.190 nan 0.000 0.427 197 L N 4.873 126.108 121.223 0.021 0.000 2.292 197 L HA 0.532 4.872 4.340 -0.000 0.000 0.284 197 L C -0.093 176.867 176.870 0.150 0.000 1.065 197 L CA 0.229 55.155 54.840 0.143 0.000 0.806 197 L CB 0.883 43.094 42.059 0.253 0.000 1.175 197 L HN 0.710 nan 8.230 nan 0.000 0.431 198 K N 5.224 125.766 120.400 0.238 0.000 2.323 198 K HA 0.561 4.881 4.320 -0.000 0.000 0.259 198 K C -1.968 174.804 176.600 0.286 0.000 0.947 198 K CA -0.748 55.741 56.287 0.337 0.000 0.819 198 K CB 1.288 34.048 32.500 0.433 0.000 1.109 198 K HN 0.626 nan 8.250 nan 0.000 0.429 199 L N 4.992 126.397 121.223 0.302 0.000 2.446 199 L HA 0.476 4.815 4.340 -0.000 0.000 0.268 199 L C -1.337 175.662 176.870 0.215 0.000 0.975 199 L CA -0.186 54.791 54.840 0.229 0.000 0.848 199 L CB 1.384 43.561 42.059 0.196 0.000 1.225 199 L HN 0.644 nan 8.230 nan 0.000 0.410 200 R N 3.964 124.565 120.500 0.169 0.000 2.725 200 R HA 0.715 5.055 4.340 -0.000 0.000 0.277 200 R C -1.815 174.544 176.300 0.100 0.000 0.987 200 R CA -1.096 55.089 56.100 0.142 0.000 0.901 200 R CB 2.762 33.136 30.300 0.124 0.000 1.207 200 R HN 0.410 nan 8.270 nan 0.000 0.463 201 L N 0.576 121.851 121.223 0.086 0.000 2.362 201 L HA 0.849 5.189 4.340 -0.000 0.000 0.271 201 L C -0.336 176.554 176.870 0.034 0.000 1.002 201 L CA 0.090 54.957 54.840 0.045 0.000 0.818 201 L CB 2.159 44.244 42.059 0.043 0.000 1.298 201 L HN 0.834 nan 8.230 nan 0.000 0.420 202 G N 2.194 110.992 108.800 -0.003 0.000 2.490 202 G HA2 0.735 4.695 3.960 -0.000 0.000 0.308 202 G HA3 0.735 4.695 3.960 -0.000 0.000 0.308 202 G C -2.180 172.676 174.900 -0.074 0.000 1.286 202 G CA -0.102 44.990 45.100 -0.012 0.000 0.825 202 G HN 0.919 nan 8.290 nan 0.000 0.479 203 A N -1.279 121.469 122.820 -0.119 0.000 2.401 203 A HA 0.978 5.297 4.320 -0.000 0.000 0.310 203 A C -0.283 177.057 177.584 -0.407 0.000 1.075 203 A CA 0.081 51.947 52.037 -0.286 0.000 0.746 203 A CB 1.683 20.458 19.000 -0.375 0.000 1.277 203 A HN 2.310 nan 8.150 nan 0.000 0.425 204 A N 1.411 123.975 122.820 -0.426 0.000 2.310 204 A HA 0.671 4.991 4.320 -0.000 0.000 0.304 204 A C -1.297 176.074 177.584 -0.355 0.000 1.231 204 A CA -0.403 51.436 52.037 -0.330 0.000 0.799 204 A CB 0.121 19.043 19.000 -0.130 0.000 1.162 204 A HN 0.735 nan 8.150 nan 0.000 0.486 205 Y N 1.178 121.524 120.300 0.076 0.000 2.336 205 Y HA 0.516 5.066 4.550 -0.000 0.000 0.335 205 Y C 0.863 176.836 175.900 0.120 0.000 1.046 205 Y CA -0.413 57.743 58.100 0.095 0.000 1.198 205 Y CB 0.805 39.331 38.460 0.110 0.000 1.182 205 Y HN 0.771 nan 8.280 nan 0.000 0.502 206 R N 3.838 124.454 120.500 0.193 0.000 2.490 206 R HA 0.483 4.823 4.340 -0.000 0.000 0.280 206 R C -1.143 175.273 176.300 0.193 0.000 1.077 206 R CA -0.227 55.931 56.100 0.098 0.000 1.065 206 R CB 0.365 30.684 30.300 0.033 0.000 1.003 206 R HN 0.693 nan 8.270 nan 0.000 0.470 207 F N 0.000 120.019 119.950 0.114 0.000 2.286 207 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 207 F CA 0.000 58.047 58.000 0.078 0.000 1.383 207 F CB 0.000 39.041 39.000 0.069 0.000 1.145 207 F HN 0.000 nan 8.300 nan 0.000 0.574