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 1q5r_1_M DATA FIRST_RESID -49 DATA SEQUENCE LSFGSNLSSF TDYLRGHAPE LLPENRXXXX XXXXXXXXXX XXXDLAPHGX DATA SEQUENCE TTIVALTYKG GVLLAGDRRA TQGNLIASRD VEAVYVTDEY SAAGIAGTAG DATA SEQUENCE IAIELVRLFA VELEHYEKIE GVPLTFDGKA NRLASMVRGN LGAAMQGLAV DATA SEQUENCE VPLLVGYDLD ADDESRAGRI VSYDVVGGRY EERAGYHAVG SGSLFAKSAL DATA SEQUENCE KKIYSPDSDE ETALRAAIES LYDAADDDSA TGGPDLTRGI YPTAVTITQA DATA SEQUENCE GAVHVSEETT SELARRIVA 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 -49 L HA 0.000 nan 4.340 nan 0.000 0.249 -49 L C 0.000 176.650 176.870 -0.367 0.000 1.165 -49 L CA 0.000 54.714 54.840 -0.210 0.000 0.813 -49 L CB 0.000 41.920 42.059 -0.232 0.000 0.961 -48 S N 2.799 118.351 115.700 -0.248 0.000 2.572 -48 S HA 0.372 4.842 4.470 -0.000 0.000 0.279 -48 S C 0.768 175.158 174.600 -0.350 0.000 1.341 -48 S CA 0.059 58.117 58.200 -0.237 0.000 1.043 -48 S CB 0.307 63.399 63.200 -0.181 0.000 0.887 -48 S HN 0.417 nan 8.310 nan 0.000 0.516 -47 F N 3.243 123.189 119.950 -0.006 0.000 2.773 -47 F HA 0.335 4.862 4.527 -0.000 0.000 0.304 -47 F C 1.659 177.448 175.800 -0.019 0.000 1.129 -47 F CA 0.718 58.712 58.000 -0.010 0.000 1.378 -47 F CB -0.589 38.422 39.000 0.018 0.000 1.095 -47 F HN 0.949 nan 8.300 nan 0.000 0.565 -46 G N 0.055 108.886 108.800 0.052 0.000 2.728 -46 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.294 -46 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.294 -46 G C -0.300 174.706 174.900 0.177 0.000 1.342 -46 G CA -0.518 44.599 45.100 0.027 0.000 0.866 -46 G HN 0.321 nan 8.290 nan 0.000 0.534 -45 S N -0.914 114.903 115.700 0.196 0.000 2.565 -45 S HA 0.251 4.721 4.470 -0.000 0.000 0.276 -45 S C 1.631 176.331 174.600 0.166 0.000 1.326 -45 S CA 0.695 59.019 58.200 0.207 0.000 1.045 -45 S CB 0.794 64.118 63.200 0.206 0.000 0.918 -45 S HN 0.846 nan 8.310 nan 0.000 0.505 -44 N N 2.403 121.188 118.700 0.142 0.000 2.309 -44 N HA -0.075 4.665 4.740 -0.000 0.000 0.182 -44 N C 0.746 176.320 175.510 0.107 0.000 1.018 -44 N CA 0.856 53.970 53.050 0.107 0.000 0.876 -44 N CB -0.089 38.451 38.487 0.088 0.000 0.972 -44 N HN 0.533 nan 8.380 nan 0.000 0.434 -43 L N 0.416 121.719 121.223 0.133 0.000 2.607 -43 L HA 0.248 4.588 4.340 -0.000 0.000 0.228 -43 L C 0.629 177.637 176.870 0.230 0.000 1.123 -43 L CA 0.309 55.244 54.840 0.158 0.000 0.890 -43 L CB 0.348 42.492 42.059 0.141 0.000 1.103 -43 L HN -0.081 nan 8.230 nan 0.000 0.468 -42 S N -1.022 114.807 115.700 0.215 0.000 3.672 -42 S HA -0.189 4.281 4.470 -0.000 0.000 0.319 -42 S C 0.581 175.436 174.600 0.425 0.000 1.151 -42 S CA 0.918 59.276 58.200 0.265 0.000 0.911 -42 S CB -1.583 61.675 63.200 0.096 0.000 0.939 -42 S HN 0.490 nan 8.310 nan 0.000 0.524 -41 S N -0.016 115.875 115.700 0.318 0.000 2.438 -41 S HA 0.605 5.075 4.470 -0.000 0.000 0.316 -41 S C 0.634 175.347 174.600 0.188 0.000 1.084 -41 S CA -0.716 57.646 58.200 0.270 0.000 1.107 -41 S CB 0.366 63.672 63.200 0.177 0.000 0.981 -41 S HN 0.329 nan 8.310 nan 0.000 0.466 -40 F N 4.769 124.695 119.950 -0.040 0.000 2.161 -40 F HA -0.075 4.452 4.527 -0.000 0.000 0.300 -40 F C 2.210 178.022 175.800 0.019 0.000 1.089 -40 F CA 2.190 60.053 58.000 -0.228 0.000 1.282 -40 F CB -0.777 38.036 39.000 -0.313 0.000 1.010 -40 F HN 0.622 nan 8.300 nan 0.000 0.485 -39 T N -0.302 114.269 114.554 0.029 0.000 2.622 -39 T HA -0.275 4.075 4.350 -0.000 0.000 0.266 -39 T C 1.545 176.199 174.700 -0.076 0.000 1.047 -39 T CA 1.943 64.019 62.100 -0.039 0.000 1.159 -39 T CB -0.608 68.292 68.868 0.054 0.000 0.863 -39 T HN 0.348 nan 8.240 nan 0.000 0.422 -38 D N -0.439 119.964 120.400 0.005 0.000 2.228 -38 D HA -0.144 4.496 4.640 -0.000 0.000 0.203 -38 D C 1.711 178.028 176.300 0.028 0.000 0.988 -38 D CA 0.858 54.873 54.000 0.024 0.000 0.864 -38 D CB -0.185 40.661 40.800 0.076 0.000 0.928 -38 D HN 0.511 nan 8.370 nan 0.000 0.469 -37 Y N 0.691 120.914 120.300 -0.127 0.000 2.133 -37 Y HA -0.069 4.481 4.550 -0.000 0.000 0.287 -37 Y C 1.902 177.735 175.900 -0.111 0.000 1.134 -37 Y CA 1.416 59.445 58.100 -0.117 0.000 1.133 -37 Y CB -0.523 37.759 38.460 -0.295 0.000 0.987 -37 Y HN -0.007 nan 8.280 nan 0.000 0.502 -36 L N 0.070 121.015 121.223 -0.464 0.000 2.042 -36 L HA -0.240 4.100 4.340 -0.000 0.000 0.210 -36 L C 2.593 179.290 176.870 -0.289 0.000 1.076 -36 L CA 1.741 56.305 54.840 -0.461 0.000 0.749 -36 L CB -0.652 41.196 42.059 -0.353 0.000 0.893 -36 L HN 0.110 nan 8.230 nan 0.000 0.432 -35 R N 0.838 121.223 120.500 -0.191 0.000 2.185 -35 R HA -0.150 4.190 4.340 -0.000 0.000 0.247 -35 R C 1.550 177.759 176.300 -0.153 0.000 1.159 -35 R CA 1.567 57.589 56.100 -0.130 0.000 0.988 -35 R CB -0.480 29.774 30.300 -0.076 0.000 0.871 -35 R HN 0.361 nan 8.270 nan 0.000 0.458 -34 G N -2.953 105.730 108.800 -0.195 0.000 3.695 -34 G HA2 0.090 4.050 3.960 -0.000 0.000 0.277 -34 G HA3 0.090 4.050 3.960 -0.000 0.000 0.277 -34 G C 0.280 174.815 174.900 -0.608 0.000 1.001 -34 G CA -0.239 44.684 45.100 -0.295 0.000 0.837 -34 G HN 0.390 nan 8.290 nan 0.000 0.492 -33 H N -0.947 117.889 119.070 -0.391 0.000 3.899 -33 H HA 0.335 4.891 4.556 -0.000 0.000 0.260 -33 H C 0.705 175.833 175.328 -0.334 0.000 1.122 -33 H CA 0.611 56.414 56.048 -0.409 0.000 1.165 -33 H CB 1.683 30.999 29.762 -0.744 0.000 1.503 -33 H HN 0.294 nan 8.280 nan 0.000 0.671 -32 A N 1.371 124.047 122.820 -0.240 0.000 3.455 -32 A HA 0.346 4.666 4.320 -0.000 0.000 0.225 -32 A C -2.305 175.193 177.584 -0.142 0.000 1.052 -32 A CA -0.712 51.227 52.037 -0.162 0.000 1.005 -32 A CB 0.260 19.171 19.000 -0.149 0.000 1.318 -32 A HN -0.100 nan 8.150 nan 0.000 0.639 -31 P HA -0.265 nan 4.420 nan 0.000 0.217 -31 P C 1.619 178.876 177.300 -0.071 0.000 1.148 -31 P CA 1.880 64.919 63.100 -0.101 0.000 0.834 -31 P CB 0.239 31.885 31.700 -0.091 0.000 0.783 -30 E N 0.235 120.399 120.200 -0.060 0.000 2.171 -30 E HA -0.188 4.162 4.350 -0.000 0.000 0.197 -30 E C 1.785 178.367 176.600 -0.030 0.000 0.997 -30 E CA 1.268 57.645 56.400 -0.039 0.000 0.810 -30 E CB -1.417 28.265 29.700 -0.030 0.000 0.738 -30 E HN 0.333 nan 8.360 nan 0.000 0.467 -29 L N 0.550 121.751 121.223 -0.036 0.000 2.478 -29 L HA 0.108 4.448 4.340 -0.000 0.000 0.223 -29 L C 1.376 178.237 176.870 -0.016 0.000 1.140 -29 L CA 0.046 54.877 54.840 -0.016 0.000 0.842 -29 L CB -0.248 41.804 42.059 -0.010 0.000 0.953 -29 L HN 0.010 nan 8.230 nan 0.000 0.452 -28 L N 0.122 121.324 121.223 -0.034 0.000 2.418 -28 L HA 0.113 4.453 4.340 -0.000 0.000 0.265 -28 L C -1.155 175.704 176.870 -0.020 0.000 1.143 -28 L CA -1.533 53.289 54.840 -0.029 0.000 0.809 -28 L CB 0.409 42.441 42.059 -0.044 0.000 1.124 -28 L HN -0.197 nan 8.230 nan 0.000 0.456 -27 P HA -0.143 nan 4.420 nan 0.000 0.216 -27 P C 0.961 178.251 177.300 -0.018 0.000 1.153 -27 P CA 1.077 64.168 63.100 -0.015 0.000 0.848 -27 P CB 0.182 31.870 31.700 -0.019 0.000 0.787 -26 E N -0.325 119.862 120.200 -0.021 0.000 2.169 -26 E HA -0.202 4.148 4.350 -0.000 0.000 0.202 -26 E C 0.030 176.617 176.600 -0.021 0.000 1.016 -26 E CA 1.116 57.503 56.400 -0.022 0.000 0.817 -26 E CB -0.906 28.779 29.700 -0.026 0.000 0.736 -26 E HN 0.434 nan 8.360 nan 0.000 0.462 -25 N N 0.802 119.488 118.700 -0.023 0.000 2.485 -25 N HA 0.333 5.073 4.740 -0.000 0.000 0.243 -25 N C -0.493 175.007 175.510 -0.017 0.000 0.987 -25 N CA -0.215 52.822 53.050 -0.022 0.000 0.940 -25 N CB 1.264 39.733 38.487 -0.029 0.000 1.122 -25 N HN 0.052 nan 8.380 nan 0.000 0.509 -5 L N -1.179 120.087 121.223 0.071 0.000 2.693 -5 L HA 0.788 5.128 4.340 -0.000 0.000 0.235 -5 L C 0.649 177.542 176.870 0.038 0.000 1.127 -5 L CA 0.480 55.346 54.840 0.044 0.000 0.914 -5 L CB 0.390 42.468 42.059 0.032 0.000 1.193 -5 L HN 1.051 nan 8.230 nan 0.000 0.502 -4 A N -0.097 122.756 122.820 0.056 0.000 2.589 -4 A HA 0.766 5.086 4.320 -0.000 0.000 0.296 -4 A C -2.929 174.665 177.584 0.017 0.000 1.062 -4 A CA -1.195 50.861 52.037 0.032 0.000 0.686 -4 A CB 0.774 19.797 19.000 0.039 0.000 1.282 -4 A HN -0.052 nan 8.150 nan 0.000 0.404 -3 P HA 0.320 nan 4.420 nan 0.000 0.265 -3 P C -0.991 176.235 177.300 -0.124 0.000 1.187 -3 P CA 0.789 63.786 63.100 -0.171 0.000 0.766 -3 P CB 0.133 31.774 31.700 -0.098 0.000 0.820 -2 H N -0.510 118.571 119.070 0.019 0.000 2.690 -2 H HA 0.657 5.213 4.556 -0.000 0.000 0.368 -2 H C 0.816 176.161 175.328 0.028 0.000 1.150 -2 H CA -1.244 54.818 56.048 0.023 0.000 1.174 -2 H CB 0.098 29.871 29.762 0.019 0.000 1.684 -2 H HN 0.508 nan 8.280 nan 0.000 0.538 2 T N 1.502 116.093 114.554 0.062 0.000 2.884 2 T HA 0.627 4.977 4.350 -0.000 0.000 0.298 2 T C -0.157 174.579 174.700 0.060 0.000 0.998 2 T CA -0.228 61.908 62.100 0.060 0.000 1.124 2 T CB -0.228 68.676 68.868 0.061 0.000 0.931 2 T HN 0.542 nan 8.240 nan 0.000 0.531 3 I N 2.611 123.220 120.570 0.064 0.000 2.569 3 I HA 0.452 4.622 4.170 -0.000 0.000 0.290 3 I C -0.698 175.465 176.117 0.077 0.000 1.088 3 I CA -1.089 60.257 61.300 0.077 0.000 1.047 3 I CB 2.230 40.288 38.000 0.096 0.000 1.237 3 I HN 0.286 nan 8.210 nan 0.000 0.421 4 V N 4.095 124.063 119.914 0.089 0.000 2.715 4 V HA 0.857 4.977 4.120 -0.000 0.000 0.310 4 V C -0.094 176.078 176.094 0.130 0.000 1.054 4 V CA -0.610 61.751 62.300 0.100 0.000 0.928 4 V CB 1.768 33.648 31.823 0.095 0.000 1.007 4 V HN 0.822 nan 8.190 nan 0.000 0.437 5 A N 4.470 127.381 122.820 0.151 0.000 2.359 5 A HA 0.926 5.246 4.320 -0.000 0.000 0.303 5 A C -1.416 176.272 177.584 0.175 0.000 1.066 5 A CA -0.383 51.754 52.037 0.168 0.000 0.730 5 A CB 1.111 20.214 19.000 0.172 0.000 1.211 5 A HN 0.650 nan 8.150 nan 0.000 0.439 6 L N 0.822 122.170 121.223 0.208 0.000 2.370 6 L HA 0.693 5.033 4.340 -0.000 0.000 0.266 6 L C 0.453 177.521 176.870 0.330 0.000 1.002 6 L CA -0.140 54.856 54.840 0.260 0.000 0.818 6 L CB 2.383 44.652 42.059 0.350 0.000 1.325 6 L HN 0.650 nan 8.230 nan 0.000 0.418 7 T N 1.479 116.233 114.554 0.334 0.000 2.867 7 T HA 0.737 5.087 4.350 -0.000 0.000 0.282 7 T C -1.258 173.685 174.700 0.404 0.000 1.000 7 T CA -0.122 62.123 62.100 0.243 0.000 1.042 7 T CB 0.595 69.546 68.868 0.139 0.000 0.973 7 T HN 0.501 nan 8.240 nan 0.000 0.465 8 Y N 1.021 121.411 120.300 0.151 0.000 2.725 8 Y HA 0.601 5.151 4.550 -0.000 0.000 0.333 8 Y C 0.898 176.841 175.900 0.072 0.000 1.242 8 Y CA -1.393 56.774 58.100 0.111 0.000 1.059 8 Y CB 0.362 38.885 38.460 0.104 0.000 1.306 8 Y HN 0.405 nan 8.280 nan 0.000 0.454 9 K N 0.975 121.513 120.400 0.229 0.000 2.005 9 K HA -0.177 4.143 4.320 -0.000 0.000 0.229 9 K C 1.845 178.460 176.600 0.024 0.000 1.050 9 K CA 2.994 59.355 56.287 0.123 0.000 0.994 9 K CB -1.193 31.413 32.500 0.177 0.000 0.736 9 K HN 1.049 nan 8.250 nan 0.000 0.448 10 G N -1.566 107.304 108.800 0.116 0.000 2.771 10 G HA2 0.013 3.973 3.960 -0.000 0.000 0.214 10 G HA3 0.013 3.973 3.960 -0.000 0.000 0.214 10 G C 1.013 175.870 174.900 -0.073 0.000 1.331 10 G CA 1.278 46.427 45.100 0.082 0.000 0.812 10 G HN 0.677 nan 8.290 nan 0.000 0.628 11 G N -1.637 106.871 108.800 -0.487 0.000 3.366 11 G HA2 0.572 4.532 3.960 -0.000 0.000 0.179 11 G HA3 0.572 4.532 3.960 -0.000 0.000 0.179 11 G C -0.839 173.608 174.900 -0.754 0.000 1.143 11 G CA 0.565 45.457 45.100 -0.347 0.000 0.810 11 G HN 1.172 nan 8.290 nan 0.000 0.697 12 V N -1.409 118.340 119.914 -0.276 0.000 3.141 12 V HA 0.914 5.034 4.120 -0.000 0.000 0.312 12 V C -0.805 175.455 176.094 0.277 0.000 1.157 12 V CA -0.912 61.379 62.300 -0.015 0.000 1.041 12 V CB 1.278 33.115 31.823 0.024 0.000 1.071 12 V HN 1.365 nan 8.190 nan 0.000 0.441 13 L N -0.307 121.112 121.223 0.326 0.000 2.469 13 L HA 0.883 5.223 4.340 -0.000 0.000 0.256 13 L C -1.390 175.600 176.870 0.200 0.000 1.006 13 L CA -0.731 54.274 54.840 0.274 0.000 0.832 13 L CB 2.065 44.301 42.059 0.295 0.000 1.421 13 L HN 0.711 nan 8.230 nan 0.000 0.410 14 L N 1.462 122.780 121.223 0.159 0.000 2.408 14 L HA 0.967 5.307 4.340 -0.000 0.000 0.268 14 L C -0.712 176.228 176.870 0.117 0.000 0.986 14 L CA -0.770 54.155 54.840 0.142 0.000 0.820 14 L CB 2.092 44.236 42.059 0.141 0.000 1.303 14 L HN 1.050 nan 8.230 nan 0.000 0.411 15 A N 2.122 125.008 122.820 0.110 0.000 2.374 15 A HA 0.887 5.207 4.320 -0.000 0.000 0.305 15 A C -0.526 177.107 177.584 0.082 0.000 1.053 15 A CA -0.327 51.764 52.037 0.091 0.000 0.726 15 A CB 1.832 20.885 19.000 0.088 0.000 1.229 15 A HN 0.735 nan 8.150 nan 0.000 0.431 16 G N 0.661 109.502 108.800 0.068 0.000 2.563 16 G HA2 0.532 4.492 3.960 -0.000 0.000 0.302 16 G HA3 0.532 4.492 3.960 -0.000 0.000 0.302 16 G C -1.009 173.915 174.900 0.039 0.000 1.301 16 G CA -0.395 44.741 45.100 0.059 0.000 0.965 16 G HN 0.653 nan 8.290 nan 0.000 0.480 17 D N -0.852 119.566 120.400 0.031 0.000 2.380 17 D HA 0.275 4.915 4.640 -0.000 0.000 0.254 17 D C 1.065 177.368 176.300 0.005 0.000 1.288 17 D CA -0.357 53.647 54.000 0.007 0.000 1.008 17 D CB 0.787 41.589 40.800 0.003 0.000 1.099 17 D HN 0.241 nan 8.370 nan 0.000 0.537 18 R N 0.112 120.603 120.500 -0.014 0.000 2.531 18 R HA 0.133 4.473 4.340 -0.000 0.000 0.316 18 R C 0.100 176.389 176.300 -0.018 0.000 0.955 18 R CA -0.422 55.670 56.100 -0.014 0.000 1.120 18 R CB 0.137 30.423 30.300 -0.024 0.000 1.361 18 R HN 0.135 nan 8.270 nan 0.000 0.534 19 R N 2.059 122.547 120.500 -0.019 0.000 2.248 19 R HA 0.386 4.726 4.340 -0.000 0.000 0.328 19 R C -1.019 175.272 176.300 -0.014 0.000 1.067 19 R CA 0.103 56.189 56.100 -0.022 0.000 0.924 19 R CB 0.666 30.951 30.300 -0.025 0.000 1.013 19 R HN 0.104 nan 8.270 nan 0.000 0.454 20 A N 3.740 126.542 122.820 -0.031 0.000 2.287 20 A HA 0.496 4.816 4.320 -0.000 0.000 0.317 20 A C -0.502 177.017 177.584 -0.107 0.000 1.220 20 A CA -0.496 51.508 52.037 -0.054 0.000 0.835 20 A CB 1.216 20.190 19.000 -0.043 0.000 1.180 20 A HN 0.765 nan 8.150 nan 0.000 0.500 21 T N 0.939 115.377 114.554 -0.193 0.000 2.912 21 T HA 0.617 4.967 4.350 -0.000 0.000 0.288 21 T C -0.717 173.664 174.700 -0.532 0.000 1.030 21 T CA -0.437 61.517 62.100 -0.243 0.000 1.020 21 T CB 1.411 70.219 68.868 -0.100 0.000 1.056 21 T HN 0.693 nan 8.240 nan 0.000 0.480 22 Q N 2.512 122.143 119.800 -0.282 0.000 2.533 22 Q HA 0.501 4.841 4.340 -0.000 0.000 0.251 22 Q C 0.338 176.317 176.000 -0.035 0.000 0.966 22 Q CA 0.123 55.799 55.803 -0.211 0.000 0.714 22 Q CB 0.464 29.128 28.738 -0.123 0.000 1.284 22 Q HN 1.368 nan 8.270 nan 0.000 0.478 23 G N 3.487 112.336 108.800 0.081 0.000 2.520 23 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.248 23 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.248 23 G C 0.215 175.154 174.900 0.064 0.000 1.161 23 G CA 0.202 45.351 45.100 0.082 0.000 0.946 23 G HN 0.741 nan 8.290 nan 0.000 0.565 24 N N 0.895 119.615 118.700 0.035 0.000 2.280 24 N HA 0.150 4.890 4.740 -0.000 0.000 0.192 24 N C 0.934 176.447 175.510 0.006 0.000 1.109 24 N CA 0.166 53.232 53.050 0.026 0.000 0.855 24 N CB 0.202 38.701 38.487 0.020 0.000 0.974 24 N HN 0.642 nan 8.380 nan 0.000 0.482 25 L N 1.292 122.512 121.223 -0.005 0.000 2.375 25 L HA 0.410 4.750 4.340 -0.000 0.000 0.271 25 L C 0.456 177.303 176.870 -0.037 0.000 1.107 25 L CA -0.700 54.128 54.840 -0.019 0.000 0.806 25 L CB 1.329 43.377 42.059 -0.020 0.000 1.146 25 L HN -0.097 nan 8.230 nan 0.000 0.447 26 I N 1.732 122.282 120.570 -0.034 0.000 2.325 26 I HA 0.136 4.306 4.170 -0.000 0.000 0.291 26 I C 0.902 176.991 176.117 -0.046 0.000 1.019 26 I CA 0.057 61.331 61.300 -0.042 0.000 1.302 26 I CB 1.698 39.678 38.000 -0.034 0.000 1.401 26 I HN 0.794 nan 8.210 nan 0.000 0.485 27 A N 4.358 127.141 122.820 -0.060 0.000 1.997 27 A HA 0.179 4.499 4.320 -0.000 0.000 0.212 27 A C 0.941 178.502 177.584 -0.039 0.000 1.178 27 A CA 0.454 52.459 52.037 -0.053 0.000 0.698 27 A CB 0.320 19.276 19.000 -0.075 0.000 0.842 27 A HN 0.595 nan 8.150 nan 0.000 0.458 28 S N -2.159 113.517 115.700 -0.039 0.000 2.537 28 S HA 0.621 5.091 4.470 -0.000 0.000 0.270 28 S C -0.417 174.166 174.600 -0.029 0.000 1.142 28 S CA -0.629 57.555 58.200 -0.027 0.000 0.870 28 S CB 1.495 64.683 63.200 -0.019 0.000 1.112 28 S HN 0.291 nan 8.310 nan 0.000 0.466 29 R N 0.873 121.357 120.500 -0.027 0.000 2.572 29 R HA 0.261 4.601 4.340 -0.000 0.000 0.370 29 R C -0.739 175.543 176.300 -0.029 0.000 1.005 29 R CA 0.257 56.337 56.100 -0.033 0.000 1.146 29 R CB 0.336 30.612 30.300 -0.041 0.000 1.390 29 R HN 0.675 nan 8.270 nan 0.000 0.553 30 D N -1.036 119.353 120.400 -0.019 0.000 2.837 30 D HA 0.046 4.686 4.640 -0.000 0.000 0.340 30 D C -0.491 175.802 176.300 -0.011 0.000 1.451 30 D CA -0.309 53.682 54.000 -0.014 0.000 0.798 30 D CB 0.024 40.818 40.800 -0.010 0.000 1.169 30 D HN -0.216 nan 8.370 nan 0.000 0.449 31 V N 0.782 120.691 119.914 -0.008 0.000 2.508 31 V HA 0.112 4.232 4.120 -0.000 0.000 0.281 31 V C 0.547 176.634 176.094 -0.011 0.000 1.041 31 V CA -0.138 62.163 62.300 0.003 0.000 1.016 31 V CB 1.027 32.860 31.823 0.016 0.000 0.984 31 V HN 0.204 nan 8.190 nan 0.000 0.478 32 E N 3.628 123.805 120.200 -0.039 0.000 2.044 32 E HA 0.486 4.836 4.350 -0.000 0.000 0.282 32 E C 0.633 177.148 176.600 -0.142 0.000 1.031 32 E CA 0.053 56.378 56.400 -0.126 0.000 0.824 32 E CB 1.061 30.625 29.700 -0.228 0.000 1.076 32 E HN 0.811 nan 8.360 nan 0.000 0.395 33 A N 3.984 126.774 122.820 -0.049 0.000 2.267 33 A HA 0.128 4.448 4.320 -0.000 0.000 0.213 33 A C 0.299 177.947 177.584 0.106 0.000 1.192 33 A CA -0.003 52.079 52.037 0.075 0.000 0.851 33 A CB 0.294 19.352 19.000 0.097 0.000 0.881 33 A HN 0.378 nan 8.150 nan 0.000 0.494 34 V N -2.296 117.593 119.914 -0.041 0.000 2.435 34 V HA 0.726 4.846 4.120 -0.000 0.000 0.290 34 V C -0.964 175.090 176.094 -0.068 0.000 1.030 34 V CA -1.013 61.323 62.300 0.060 0.000 0.881 34 V CB 0.247 32.114 31.823 0.072 0.000 0.983 34 V HN 0.242 nan 8.190 nan 0.000 0.445 35 Y N 1.700 122.081 120.300 0.136 0.000 2.499 35 Y HA 0.663 5.213 4.550 -0.000 0.000 0.347 35 Y C 0.026 175.986 175.900 0.099 0.000 0.987 35 Y CA -1.224 56.963 58.100 0.145 0.000 1.044 35 Y CB 2.339 40.881 38.460 0.137 0.000 1.245 35 Y HN 0.494 nan 8.280 nan 0.000 0.461 36 V N 2.190 122.235 119.914 0.218 0.000 2.372 36 V HA 0.081 4.201 4.120 -0.000 0.000 0.261 36 V C 0.816 176.990 176.094 0.134 0.000 1.055 36 V CA 0.176 62.532 62.300 0.094 0.000 0.930 36 V CB 0.392 32.205 31.823 -0.017 0.000 1.031 36 V HN 1.083 nan 8.190 nan 0.000 0.479 37 T N 0.701 115.336 114.554 0.134 0.000 3.014 37 T HA 0.056 4.406 4.350 -0.000 0.000 0.263 37 T C 0.391 175.061 174.700 -0.051 0.000 1.078 37 T CA 0.890 63.022 62.100 0.053 0.000 1.135 37 T CB 0.010 68.938 68.868 0.101 0.000 0.895 37 T HN 0.762 nan 8.240 nan 0.000 0.480 38 D N -1.106 119.291 120.400 -0.006 0.000 2.720 38 D HA 0.191 4.831 4.640 -0.000 0.000 0.239 38 D C 0.520 176.801 176.300 -0.030 0.000 1.218 38 D CA -0.433 53.551 54.000 -0.026 0.000 0.748 38 D CB 0.692 41.468 40.800 -0.040 0.000 1.387 38 D HN -0.130 nan 8.370 nan 0.000 0.438 39 E N 0.880 121.022 120.200 -0.096 0.000 2.276 39 E HA -0.290 4.060 4.350 -0.000 0.000 0.226 39 E C -0.114 176.197 176.600 -0.480 0.000 1.090 39 E CA 2.105 58.323 56.400 -0.304 0.000 0.930 39 E CB -0.228 29.277 29.700 -0.326 0.000 0.791 39 E HN 0.576 nan 8.360 nan 0.000 0.467 40 Y N -0.398 119.941 120.300 0.064 0.000 2.617 40 Y HA 0.387 4.937 4.550 -0.000 0.000 0.328 40 Y C -0.637 175.361 175.900 0.163 0.000 0.946 40 Y CA 0.000 58.158 58.100 0.097 0.000 1.241 40 Y CB 0.726 39.254 38.460 0.114 0.000 1.226 40 Y HN 0.090 nan 8.280 nan 0.000 0.582 41 S N -0.183 115.659 115.700 0.236 0.000 2.606 41 S HA 0.874 5.344 4.470 -0.000 0.000 0.290 41 S C -1.157 173.578 174.600 0.225 0.000 1.103 41 S CA -0.619 57.755 58.200 0.291 0.000 0.870 41 S CB 0.974 64.413 63.200 0.398 0.000 1.077 41 S HN 0.382 nan 8.310 nan 0.000 0.448 42 A N 1.152 124.123 122.820 0.252 0.000 2.569 42 A HA 1.091 5.411 4.320 -0.000 0.000 0.290 42 A C -0.507 177.244 177.584 0.279 0.000 1.136 42 A CA -0.611 51.563 52.037 0.228 0.000 0.710 42 A CB 1.233 20.321 19.000 0.147 0.000 1.303 42 A HN 2.421 nan 8.150 nan 0.000 0.413 43 A N -0.596 122.392 122.820 0.280 0.000 2.574 43 A HA 0.830 5.150 4.320 -0.000 0.000 0.297 43 A C -0.215 177.518 177.584 0.248 0.000 1.062 43 A CA 0.027 52.213 52.037 0.248 0.000 0.686 43 A CB 1.338 20.466 19.000 0.214 0.000 1.285 43 A HN 2.187 nan 8.150 nan 0.000 0.403 44 G N -0.022 108.899 108.800 0.201 0.000 2.453 44 G HA2 0.660 4.620 3.960 -0.000 0.000 0.323 44 G HA3 0.660 4.620 3.960 -0.000 0.000 0.323 44 G C -1.010 173.978 174.900 0.147 0.000 1.198 44 G CA -0.581 44.640 45.100 0.202 0.000 0.959 44 G HN 0.702 nan 8.290 nan 0.000 0.482 45 I N 0.948 121.606 120.570 0.145 0.000 2.499 45 I HA 0.533 4.702 4.170 -0.000 0.000 0.288 45 I C 0.121 176.291 176.117 0.089 0.000 1.048 45 I CA -0.872 60.477 61.300 0.082 0.000 1.062 45 I CB 2.227 40.245 38.000 0.030 0.000 1.238 45 I HN 0.601 nan 8.210 nan 0.000 0.426 46 A N 4.380 127.243 122.820 0.072 0.000 2.325 46 A HA 1.009 5.329 4.320 -0.000 0.000 0.333 46 A C 0.173 177.793 177.584 0.060 0.000 1.155 46 A CA 0.109 52.191 52.037 0.074 0.000 0.814 46 A CB 1.403 20.444 19.000 0.070 0.000 1.206 46 A HN 1.103 nan 8.150 nan 0.000 0.482 47 G N -0.464 108.383 108.800 0.079 0.000 2.298 47 G HA2 0.254 4.214 3.960 -0.000 0.000 0.309 47 G HA3 0.254 4.214 3.960 -0.000 0.000 0.309 47 G C -0.245 174.720 174.900 0.109 0.000 1.279 47 G CA -0.271 44.871 45.100 0.069 0.000 1.042 47 G HN 1.198 nan 8.290 nan 0.000 0.480 48 T N 2.040 116.648 114.554 0.091 0.000 2.666 48 T HA 0.358 4.708 4.350 -0.000 0.000 0.265 48 T C 1.912 176.658 174.700 0.076 0.000 1.009 48 T CA 1.355 63.516 62.100 0.102 0.000 1.238 48 T CB 0.530 69.436 68.868 0.064 0.000 0.969 48 T HN 1.723 nan 8.240 nan 0.000 0.515 49 A N 4.972 127.841 122.820 0.081 0.000 1.881 49 A HA -0.143 4.177 4.320 -0.000 0.000 0.219 49 A C 2.583 180.196 177.584 0.048 0.000 1.215 49 A CA 2.319 54.393 52.037 0.063 0.000 0.648 49 A CB -1.480 17.548 19.000 0.046 0.000 0.832 49 A HN 0.888 nan 8.150 nan 0.000 0.455 50 G N 0.035 108.857 108.800 0.038 0.000 2.553 50 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.218 50 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.218 50 G C 1.392 176.303 174.900 0.020 0.000 1.195 50 G CA 1.433 46.550 45.100 0.028 0.000 0.779 50 G HN 0.416 nan 8.290 nan 0.000 0.577 51 I N 2.093 122.674 120.570 0.019 0.000 2.163 51 I HA -0.174 3.996 4.170 -0.000 0.000 0.243 51 I C 3.329 179.443 176.117 -0.005 0.000 1.085 51 I CA 1.204 62.508 61.300 0.006 0.000 1.347 51 I CB -1.691 36.313 38.000 0.006 0.000 1.044 51 I HN 0.279 nan 8.210 nan 0.000 0.408 52 A N 1.495 124.318 122.820 0.005 0.000 1.873 52 A HA -0.226 4.094 4.320 -0.000 0.000 0.218 52 A C 2.430 179.991 177.584 -0.040 0.000 1.193 52 A CA 2.006 54.039 52.037 -0.006 0.000 0.629 52 A CB -0.990 18.030 19.000 0.033 0.000 0.826 52 A HN 0.402 nan 8.150 nan 0.000 0.447 53 I N -0.870 119.687 120.570 -0.021 0.000 2.099 53 I HA -0.314 3.856 4.170 -0.000 0.000 0.239 53 I C 2.646 178.708 176.117 -0.092 0.000 1.066 53 I CA 2.035 63.295 61.300 -0.067 0.000 1.324 53 I CB -0.492 37.514 38.000 0.010 0.000 1.037 53 I HN 0.547 nan 8.210 nan 0.000 0.401 54 E N 0.940 121.117 120.200 -0.038 0.000 2.070 54 E HA -0.301 4.049 4.350 -0.000 0.000 0.197 54 E C 2.250 178.832 176.600 -0.029 0.000 1.004 54 E CA 1.671 58.058 56.400 -0.022 0.000 0.805 54 E CB -0.113 29.586 29.700 -0.002 0.000 0.744 54 E HN 0.326 nan 8.360 nan 0.000 0.451 55 L N 0.412 121.611 121.223 -0.040 0.000 1.989 55 L HA -0.171 4.169 4.340 -0.000 0.000 0.211 55 L C 2.450 179.299 176.870 -0.035 0.000 1.071 55 L CA 1.642 56.456 54.840 -0.043 0.000 0.749 55 L CB -0.699 41.315 42.059 -0.075 0.000 0.890 55 L HN 0.119 nan 8.230 nan 0.000 0.431 56 V N -0.314 119.542 119.914 -0.097 0.000 2.407 56 V HA -0.321 3.799 4.120 -0.000 0.000 0.248 56 V C 2.867 178.943 176.094 -0.030 0.000 1.055 56 V CA 2.210 64.460 62.300 -0.084 0.000 1.049 56 V CB -0.376 31.253 31.823 -0.323 0.000 0.662 56 V HN 0.660 nan 8.190 nan 0.000 0.455 57 R N -0.653 119.786 120.500 -0.102 0.000 2.082 57 R HA -0.193 4.147 4.340 -0.000 0.000 0.234 57 R C 2.228 178.537 176.300 0.016 0.000 1.136 57 R CA 2.483 58.550 56.100 -0.054 0.000 0.935 57 R CB -0.681 29.591 30.300 -0.047 0.000 0.842 57 R HN 0.496 nan 8.270 nan 0.000 0.430 58 L N 0.159 121.417 121.223 0.059 0.000 2.013 58 L HA -0.190 4.150 4.340 -0.000 0.000 0.212 58 L C 2.092 179.058 176.870 0.159 0.000 1.073 58 L CA 1.805 56.719 54.840 0.125 0.000 0.753 58 L CB -0.739 41.398 42.059 0.131 0.000 0.890 58 L HN 0.286 nan 8.230 nan 0.000 0.432 59 F N 0.204 120.145 119.950 -0.016 0.000 2.126 59 F HA -0.248 4.279 4.527 -0.000 0.000 0.299 59 F C 2.224 178.022 175.800 -0.004 0.000 1.096 59 F CA 1.417 59.406 58.000 -0.019 0.000 1.255 59 F CB -0.932 38.035 39.000 -0.056 0.000 0.997 59 F HN 0.171 nan 8.300 nan 0.000 0.479 60 A N 0.072 122.828 122.820 -0.107 0.000 1.845 60 A HA -0.133 4.187 4.320 -0.000 0.000 0.215 60 A C 2.370 179.849 177.584 -0.174 0.000 1.195 60 A CA 2.228 54.134 52.037 -0.218 0.000 0.616 60 A CB -1.455 17.495 19.000 -0.084 0.000 0.832 60 A HN 0.242 nan 8.150 nan 0.000 0.443 61 V N 0.406 120.246 119.914 -0.123 0.000 2.324 61 V HA -0.296 3.824 4.120 -0.000 0.000 0.250 61 V C 2.623 178.656 176.094 -0.102 0.000 1.060 61 V CA 2.319 64.506 62.300 -0.189 0.000 1.042 61 V CB -0.843 30.760 31.823 -0.367 0.000 0.650 61 V HN 0.542 nan 8.190 nan 0.000 0.450 62 E N 0.053 120.251 120.200 -0.003 0.000 2.049 62 E HA -0.230 4.120 4.350 -0.000 0.000 0.198 62 E C 2.213 178.849 176.600 0.060 0.000 1.007 62 E CA 1.760 58.219 56.400 0.098 0.000 0.809 62 E CB -0.341 29.430 29.700 0.118 0.000 0.749 62 E HN 0.550 nan 8.360 nan 0.000 0.450 63 L N 0.308 121.462 121.223 -0.116 0.000 1.994 63 L HA -0.187 4.153 4.340 -0.000 0.000 0.208 63 L C 2.703 179.588 176.870 0.024 0.000 1.071 63 L CA 1.427 56.204 54.840 -0.106 0.000 0.745 63 L CB -0.554 41.323 42.059 -0.303 0.000 0.892 63 L HN 0.186 nan 8.230 nan 0.000 0.431 64 E N -0.654 119.531 120.200 -0.024 0.000 2.058 64 E HA -0.299 4.051 4.350 -0.000 0.000 0.194 64 E C 2.266 178.893 176.600 0.044 0.000 0.997 64 E CA 1.274 57.673 56.400 -0.001 0.000 0.801 64 E CB -0.084 29.589 29.700 -0.046 0.000 0.746 64 E HN 0.441 nan 8.360 nan 0.000 0.450 65 H N -0.596 118.452 119.070 -0.036 0.000 2.319 65 H HA -0.207 4.349 4.556 -0.000 0.000 0.299 65 H C 2.017 177.378 175.328 0.055 0.000 1.092 65 H CA 1.948 57.987 56.048 -0.015 0.000 1.302 65 H CB -0.343 29.412 29.762 -0.011 0.000 1.373 65 H HN 0.309 nan 8.280 nan 0.000 0.497 66 Y N 1.673 122.038 120.300 0.108 0.000 2.151 66 Y HA -0.243 4.307 4.550 -0.000 0.000 0.284 66 Y C 2.785 178.671 175.900 -0.023 0.000 1.166 66 Y CA 2.290 60.425 58.100 0.058 0.000 1.163 66 Y CB -0.275 38.226 38.460 0.070 0.000 0.974 66 Y HN 0.342 nan 8.280 nan 0.000 0.511 67 E N 0.066 120.316 120.200 0.083 0.000 2.015 67 E HA -0.227 4.123 4.350 -0.000 0.000 0.191 67 E C 2.082 178.611 176.600 -0.118 0.000 0.991 67 E CA 1.389 57.786 56.400 -0.005 0.000 0.802 67 E CB -0.110 29.622 29.700 0.052 0.000 0.759 67 E HN 0.453 nan 8.360 nan 0.000 0.447 68 K N 0.146 120.468 120.400 -0.129 0.000 2.281 68 K HA -0.150 4.170 4.320 -0.000 0.000 0.203 68 K C 2.009 178.472 176.600 -0.227 0.000 1.046 68 K CA 0.779 56.968 56.287 -0.164 0.000 0.938 68 K CB 0.061 32.458 32.500 -0.171 0.000 0.737 68 K HN 0.252 nan 8.250 nan 0.000 0.458 69 I N 0.908 121.288 120.570 -0.317 0.000 2.364 69 I HA -0.126 4.044 4.170 -0.000 0.000 0.241 69 I C 1.922 177.873 176.117 -0.278 0.000 1.082 69 I CA 1.123 62.236 61.300 -0.312 0.000 1.401 69 I CB -0.720 37.067 38.000 -0.356 0.000 1.126 69 I HN 0.096 nan 8.210 nan 0.000 0.429 70 E N 0.763 120.717 120.200 -0.410 0.000 2.418 70 E HA -0.014 4.336 4.350 -0.000 0.000 0.197 70 E C 1.643 178.123 176.600 -0.201 0.000 1.026 70 E CA 0.811 56.991 56.400 -0.367 0.000 0.862 70 E CB -0.111 29.192 29.700 -0.662 0.000 0.799 70 E HN 0.615 nan 8.360 nan 0.000 0.518 71 G N 0.477 109.180 108.800 -0.163 0.000 2.184 71 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.264 71 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.264 71 G C 0.369 175.245 174.900 -0.040 0.000 0.975 71 G CA 0.651 45.700 45.100 -0.084 0.000 0.642 71 G HN 0.197 nan 8.290 nan 0.000 0.536 72 V N 1.608 121.501 119.914 -0.035 0.000 2.962 72 V HA 0.731 4.851 4.120 -0.000 0.000 0.313 72 V C -1.998 174.179 176.094 0.138 0.000 1.099 72 V CA -1.313 61.017 62.300 0.050 0.000 0.971 72 V CB 2.675 34.539 31.823 0.067 0.000 1.028 72 V HN 0.131 nan 8.190 nan 0.000 0.430 73 P HA 0.424 nan 4.420 nan 0.000 0.280 73 P C -0.905 176.541 177.300 0.242 0.000 1.272 73 P CA -0.525 62.705 63.100 0.215 0.000 0.819 73 P CB 1.405 33.204 31.700 0.165 0.000 1.122 74 L N 0.314 121.628 121.223 0.150 0.000 2.418 74 L HA 0.205 4.545 4.340 -0.000 0.000 0.265 74 L C 1.177 178.076 176.870 0.048 0.000 1.143 74 L CA -0.177 54.653 54.840 -0.017 0.000 0.809 74 L CB 0.289 42.205 42.059 -0.239 0.000 1.124 74 L HN 0.383 nan 8.230 nan 0.000 0.456 75 T N 1.137 115.711 114.554 0.032 0.000 2.855 75 T HA -0.062 4.288 4.350 -0.000 0.000 0.314 75 T C 0.807 175.575 174.700 0.114 0.000 1.077 75 T CA -0.118 62.031 62.100 0.082 0.000 1.095 75 T CB 0.450 69.352 68.868 0.057 0.000 0.987 75 T HN 0.422 nan 8.240 nan 0.000 0.546 76 F N 1.697 121.668 119.950 0.035 0.000 2.069 76 F HA -0.128 4.399 4.527 -0.000 0.000 0.298 76 F C 1.824 177.656 175.800 0.054 0.000 1.113 76 F CA 1.862 59.897 58.000 0.057 0.000 1.214 76 F CB -0.572 38.456 39.000 0.046 0.000 0.978 76 F HN 0.626 nan 8.300 nan 0.000 0.474 77 D N -0.063 120.364 120.400 0.046 0.000 2.133 77 D HA -0.144 4.496 4.640 -0.000 0.000 0.195 77 D C 2.499 178.731 176.300 -0.114 0.000 0.997 77 D CA 1.569 55.528 54.000 -0.068 0.000 0.840 77 D CB -0.960 39.851 40.800 0.018 0.000 0.947 77 D HN 0.455 nan 8.370 nan 0.000 0.452 78 G N 0.671 109.427 108.800 -0.074 0.000 2.446 78 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.217 78 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.217 78 G C 1.471 176.311 174.900 -0.100 0.000 1.168 78 G CA 0.735 45.779 45.100 -0.093 0.000 0.771 78 G HN 0.230 nan 8.290 nan 0.000 0.551 79 K N 0.541 120.874 120.400 -0.112 0.000 2.097 79 K HA 0.035 4.355 4.320 -0.000 0.000 0.206 79 K C 2.920 179.525 176.600 0.009 0.000 1.049 79 K CA 0.985 57.258 56.287 -0.023 0.000 0.933 79 K CB -0.195 32.289 32.500 -0.027 0.000 0.717 79 K HN 0.286 nan 8.250 nan 0.000 0.442 80 A N 1.562 124.248 122.820 -0.223 0.000 1.930 80 A HA -0.183 4.137 4.320 -0.000 0.000 0.217 80 A C 1.872 179.453 177.584 -0.004 0.000 1.175 80 A CA 1.487 53.440 52.037 -0.140 0.000 0.627 80 A CB -0.654 18.167 19.000 -0.298 0.000 0.815 80 A HN 0.402 nan 8.150 nan 0.000 0.443 81 N N -1.076 117.597 118.700 -0.044 0.000 2.309 81 N HA -0.145 4.595 4.740 -0.000 0.000 0.182 81 N C 1.947 177.456 175.510 -0.001 0.000 1.018 81 N CA 0.467 53.505 53.050 -0.020 0.000 0.876 81 N CB -0.046 38.417 38.487 -0.040 0.000 0.972 81 N HN 0.284 nan 8.380 nan 0.000 0.434 82 R N 0.921 121.431 120.500 0.017 0.000 2.073 82 R HA -0.026 4.314 4.340 -0.000 0.000 0.229 82 R C 2.257 178.557 176.300 0.000 0.000 1.120 82 R CA 0.307 56.436 56.100 0.049 0.000 0.967 82 R CB -0.900 29.481 30.300 0.134 0.000 0.862 82 R HN 0.351 nan 8.270 nan 0.000 0.436 83 L N 0.656 121.817 121.223 -0.104 0.000 2.079 83 L HA -0.210 4.130 4.340 -0.000 0.000 0.210 83 L C 2.392 179.034 176.870 -0.379 0.000 1.081 83 L CA 1.452 56.000 54.840 -0.487 0.000 0.752 83 L CB -0.465 41.058 42.059 -0.893 0.000 0.896 83 L HN 0.167 nan 8.230 nan 0.000 0.433 84 A N -0.698 122.042 122.820 -0.133 0.000 1.851 84 A HA -0.245 4.075 4.320 -0.000 0.000 0.216 84 A C 2.366 179.914 177.584 -0.060 0.000 1.195 84 A CA 2.152 54.181 52.037 -0.013 0.000 0.622 84 A CB -0.913 18.147 19.000 0.101 0.000 0.831 84 A HN 0.472 nan 8.150 nan 0.000 0.444 85 S N -0.404 115.273 115.700 -0.039 0.000 2.389 85 S HA -0.293 4.177 4.470 -0.000 0.000 0.231 85 S C 2.009 176.583 174.600 -0.043 0.000 1.052 85 S CA 2.145 60.328 58.200 -0.028 0.000 1.053 85 S CB -0.476 62.719 63.200 -0.009 0.000 0.886 85 S HN 0.563 nan 8.310 nan 0.000 0.456 86 M N 0.193 119.750 119.600 -0.072 0.000 2.123 86 M HA -0.053 4.427 4.480 -0.000 0.000 0.263 86 M C 2.213 178.453 176.300 -0.100 0.000 1.069 86 M CA 1.017 56.271 55.300 -0.077 0.000 1.133 86 M CB -0.458 32.092 32.600 -0.083 0.000 1.356 86 M HN 0.149 nan 8.290 nan 0.000 0.415 87 V N 0.361 120.181 119.914 -0.156 0.000 2.287 87 V HA -0.322 3.798 4.120 -0.000 0.000 0.248 87 V C 2.340 178.396 176.094 -0.064 0.000 1.053 87 V CA 2.100 64.320 62.300 -0.133 0.000 1.027 87 V CB -0.828 30.885 31.823 -0.182 0.000 0.646 87 V HN 0.488 nan 8.190 nan 0.000 0.447 88 R N 0.215 120.688 120.500 -0.046 0.000 2.185 88 R HA -0.183 4.157 4.340 -0.000 0.000 0.247 88 R C 2.149 178.435 176.300 -0.023 0.000 1.159 88 R CA 1.755 57.841 56.100 -0.022 0.000 0.988 88 R CB -0.599 29.691 30.300 -0.017 0.000 0.871 88 R HN 0.576 nan 8.270 nan 0.000 0.458 89 G N -0.346 108.436 108.800 -0.030 0.000 2.464 89 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.217 89 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.217 89 G C 1.158 176.044 174.900 -0.024 0.000 1.138 89 G CA 0.433 45.518 45.100 -0.025 0.000 0.793 89 G HN 0.369 nan 8.290 nan 0.000 0.539 90 N N 0.330 119.013 118.700 -0.028 0.000 2.461 90 N HA 0.069 4.809 4.740 -0.000 0.000 0.188 90 N C 1.920 177.420 175.510 -0.016 0.000 1.134 90 N CA -0.162 52.874 53.050 -0.023 0.000 0.878 90 N CB -0.178 38.291 38.487 -0.030 0.000 0.972 90 N HN 0.137 nan 8.380 nan 0.000 0.456 91 L N -0.193 121.022 121.223 -0.013 0.000 2.137 91 L HA -0.143 4.197 4.340 -0.000 0.000 0.213 91 L C 1.724 178.591 176.870 -0.006 0.000 1.085 91 L CA 2.019 56.855 54.840 -0.007 0.000 0.760 91 L CB -1.256 40.800 42.059 -0.004 0.000 0.893 91 L HN 0.356 nan 8.230 nan 0.000 0.434 92 G N -1.014 107.782 108.800 -0.008 0.000 2.404 92 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.215 92 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.215 92 G C 1.632 176.528 174.900 -0.006 0.000 1.174 92 G CA 0.734 45.830 45.100 -0.007 0.000 0.780 92 G HN 0.568 nan 8.290 nan 0.000 0.537 93 A N 0.868 123.684 122.820 -0.006 0.000 2.014 93 A HA 0.416 4.736 4.320 -0.000 0.000 0.218 93 A C 2.709 180.291 177.584 -0.003 0.000 1.163 93 A CA 1.843 53.877 52.037 -0.004 0.000 0.652 93 A CB -0.495 18.503 19.000 -0.004 0.000 0.808 93 A HN 0.653 nan 8.150 nan 0.000 0.449 94 A N -0.065 122.752 122.820 -0.005 0.000 1.858 94 A HA -0.111 4.209 4.320 -0.000 0.000 0.216 94 A C 2.140 179.722 177.584 -0.004 0.000 1.190 94 A CA 1.692 53.727 52.037 -0.004 0.000 0.617 94 A CB -0.552 18.446 19.000 -0.002 0.000 0.827 94 A HN 0.493 nan 8.150 nan 0.000 0.443 95 M N -0.865 118.733 119.600 -0.003 0.000 2.539 95 M HA -0.110 4.370 4.480 -0.000 0.000 0.261 95 M C 1.442 177.739 176.300 -0.004 0.000 1.069 95 M CA 0.947 56.245 55.300 -0.004 0.000 1.081 95 M CB -0.120 32.478 32.600 -0.003 0.000 1.412 95 M HN 0.457 nan 8.290 nan 0.000 0.482 96 Q N -0.603 119.195 119.800 -0.003 0.000 2.188 96 Q HA 0.191 4.531 4.340 -0.000 0.000 0.212 96 Q C 0.931 176.930 176.000 -0.002 0.000 0.846 96 Q CA 0.166 55.968 55.803 -0.002 0.000 0.989 96 Q CB 0.783 29.520 28.738 -0.001 0.000 1.114 96 Q HN 0.660 nan 8.270 nan 0.000 0.488 97 G N 0.464 109.261 108.800 -0.006 0.000 2.175 97 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.244 97 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.244 97 G C 0.124 175.021 174.900 -0.005 0.000 0.982 97 G CA -0.175 44.920 45.100 -0.009 0.000 0.641 97 G HN 0.270 nan 8.290 nan 0.000 0.527 98 L N 1.629 122.853 121.223 0.001 0.000 2.978 98 L HA 0.743 5.083 4.340 -0.000 0.000 0.239 98 L C 1.463 178.336 176.870 0.005 0.000 1.293 98 L CA -0.097 54.749 54.840 0.009 0.000 1.085 98 L CB -0.115 41.951 42.059 0.011 0.000 1.432 98 L HN 0.538 nan 8.230 nan 0.000 0.512 99 A N 0.228 123.047 122.820 -0.002 0.000 2.366 99 A HA 0.648 4.968 4.320 -0.000 0.000 0.249 99 A C -0.047 177.538 177.584 0.003 0.000 1.084 99 A CA -0.041 51.995 52.037 -0.002 0.000 0.794 99 A CB 0.548 19.544 19.000 -0.005 0.000 1.034 99 A HN 0.305 nan 8.150 nan 0.000 0.491 100 V N -1.143 118.770 119.914 -0.001 0.000 2.891 100 V HA 0.733 4.853 4.120 -0.000 0.000 0.304 100 V C -0.929 175.161 176.094 -0.007 0.000 1.171 100 V CA -0.732 61.568 62.300 0.000 0.000 0.943 100 V CB 1.210 33.028 31.823 -0.010 0.000 1.037 100 V HN 0.810 nan 8.190 nan 0.000 0.427 101 V N 4.995 124.915 119.914 0.010 0.000 2.577 101 V HA 0.664 4.784 4.120 -0.000 0.000 0.303 101 V C -2.383 173.729 176.094 0.029 0.000 1.042 101 V CA -1.203 61.113 62.300 0.027 0.000 0.872 101 V CB 2.395 34.261 31.823 0.072 0.000 0.998 101 V HN 0.940 nan 8.190 nan 0.000 0.423 102 P HA 0.529 nan 4.420 nan 0.000 0.283 102 P C -1.353 176.048 177.300 0.168 0.000 1.278 102 P CA -0.700 62.389 63.100 -0.019 0.000 0.834 102 P CB 2.587 34.133 31.700 -0.257 0.000 1.150 103 L N 1.770 123.099 121.223 0.177 0.000 2.404 103 L HA 0.402 4.742 4.340 -0.000 0.000 0.272 103 L C -1.076 175.940 176.870 0.243 0.000 0.980 103 L CA -1.087 53.905 54.840 0.253 0.000 0.836 103 L CB 1.653 43.840 42.059 0.213 0.000 1.238 103 L HN 0.255 nan 8.230 nan 0.000 0.408 104 L N 6.420 127.828 121.223 0.309 0.000 2.307 104 L HA 0.715 5.055 4.340 -0.000 0.000 0.284 104 L C -0.634 176.455 176.870 0.365 0.000 1.023 104 L CA -0.289 54.741 54.840 0.318 0.000 0.810 104 L CB 1.844 44.099 42.059 0.326 0.000 1.231 104 L HN 0.351 nan 8.230 nan 0.000 0.423 105 V N 1.595 121.731 119.914 0.370 0.000 2.962 105 V HA 1.112 5.232 4.120 -0.000 0.000 0.313 105 V C -0.206 176.095 176.094 0.345 0.000 1.099 105 V CA -0.019 62.466 62.300 0.308 0.000 0.971 105 V CB 1.255 33.196 31.823 0.198 0.000 1.028 105 V HN 1.030 nan 8.190 nan 0.000 0.430 106 G N 0.615 109.450 108.800 0.058 0.000 2.601 106 G HA2 0.477 4.437 3.960 -0.000 0.000 0.291 106 G HA3 0.477 4.437 3.960 -0.000 0.000 0.291 106 G C -2.433 172.342 174.900 -0.209 0.000 1.456 106 G CA -0.721 44.389 45.100 0.017 0.000 0.804 106 G HN 1.107 nan 8.290 nan 0.000 0.499 107 Y N 1.596 121.832 120.300 -0.107 0.000 2.518 107 Y HA 0.398 4.948 4.550 -0.000 0.000 0.344 107 Y C 0.200 175.976 175.900 -0.207 0.000 0.982 107 Y CA -0.649 57.367 58.100 -0.140 0.000 1.234 107 Y CB 1.045 39.509 38.460 0.007 0.000 1.114 107 Y HN 0.441 nan 8.280 nan 0.000 0.515 108 D N 5.598 125.759 120.400 -0.399 0.000 2.357 108 D HA -0.028 4.612 4.640 -0.000 0.000 0.265 108 D C 0.751 176.957 176.300 -0.157 0.000 1.334 108 D CA 0.327 54.172 54.000 -0.258 0.000 0.984 108 D CB 0.625 41.245 40.800 -0.300 0.000 1.077 108 D HN 0.610 nan 8.370 nan 0.000 0.514 109 L N 2.986 124.179 121.223 -0.050 0.000 2.127 109 L HA -0.122 4.218 4.340 -0.000 0.000 0.211 109 L C 1.351 178.194 176.870 -0.044 0.000 1.089 109 L CA 1.410 56.214 54.840 -0.059 0.000 0.757 109 L CB -0.341 41.644 42.059 -0.122 0.000 0.899 109 L HN 0.434 nan 8.230 nan 0.000 0.434 110 D N -0.238 120.145 120.400 -0.027 0.000 2.538 110 D HA 0.240 4.880 4.640 -0.000 0.000 0.234 110 D C 0.571 176.847 176.300 -0.040 0.000 1.191 110 D CA 0.185 54.174 54.000 -0.018 0.000 0.828 110 D CB 0.156 40.963 40.800 0.011 0.000 0.981 110 D HN 0.208 nan 8.370 nan 0.000 0.490 111 A N 0.360 123.132 122.820 -0.079 0.000 2.294 111 A HA 0.325 4.645 4.320 -0.000 0.000 0.330 111 A C 0.872 178.407 177.584 -0.082 0.000 1.133 111 A CA -0.635 51.340 52.037 -0.102 0.000 0.836 111 A CB 1.543 20.431 19.000 -0.186 0.000 1.190 111 A HN -0.106 nan 8.150 nan 0.000 0.492 112 D N 0.034 120.390 120.400 -0.073 0.000 2.165 112 D HA -0.050 4.590 4.640 -0.000 0.000 0.213 112 D C -0.403 175.860 176.300 -0.062 0.000 0.983 112 D CA 0.657 54.625 54.000 -0.054 0.000 0.881 112 D CB -0.285 40.490 40.800 -0.042 0.000 1.028 112 D HN 0.542 nan 8.370 nan 0.000 0.457 113 D N 2.367 122.723 120.400 -0.075 0.000 2.359 113 D HA -0.028 4.612 4.640 -0.000 0.000 0.273 113 D C 0.980 177.213 176.300 -0.111 0.000 1.362 113 D CA 0.218 54.173 54.000 -0.076 0.000 1.010 113 D CB 0.744 41.498 40.800 -0.076 0.000 1.090 113 D HN 0.064 nan 8.370 nan 0.000 0.521 114 E N 0.671 120.826 120.200 -0.075 0.000 2.455 114 E HA -0.125 4.225 4.350 -0.000 0.000 0.202 114 E C 1.693 178.243 176.600 -0.083 0.000 1.045 114 E CA 0.455 56.814 56.400 -0.068 0.000 0.872 114 E CB 0.209 29.923 29.700 0.024 0.000 0.792 114 E HN 0.447 nan 8.360 nan 0.000 0.542 115 S N -0.291 115.361 115.700 -0.079 0.000 2.470 115 S HA 0.095 4.565 4.470 -0.000 0.000 0.222 115 S C 1.537 176.063 174.600 -0.124 0.000 1.024 115 S CA -0.138 58.022 58.200 -0.067 0.000 0.931 115 S CB 0.283 63.467 63.200 -0.027 0.000 0.791 115 S HN 0.019 nan 8.310 nan 0.000 0.513 116 R N 1.136 121.546 120.500 -0.151 0.000 2.507 116 R HA 0.493 4.833 4.340 -0.000 0.000 0.298 116 R C 1.571 177.712 176.300 -0.266 0.000 0.999 116 R CA 0.539 56.541 56.100 -0.165 0.000 1.082 116 R CB -0.805 29.430 30.300 -0.108 0.000 1.246 116 R HN 0.510 nan 8.270 nan 0.000 0.553 117 A N 0.980 123.551 122.820 -0.415 0.000 2.125 117 A HA 0.035 4.355 4.320 -0.000 0.000 0.219 117 A C 1.287 178.485 177.584 -0.643 0.000 1.156 117 A CA 1.050 52.700 52.037 -0.644 0.000 0.671 117 A CB -0.309 17.964 19.000 -1.212 0.000 0.794 117 A HN 0.265 nan 8.150 nan 0.000 0.459 118 G N -0.217 108.290 108.800 -0.489 0.000 2.403 118 G HA2 0.499 4.459 3.960 -0.000 0.000 0.259 118 G HA3 0.499 4.459 3.960 -0.000 0.000 0.259 118 G C -0.134 174.589 174.900 -0.295 0.000 1.244 118 G CA -0.519 44.366 45.100 -0.359 0.000 0.849 118 G HN 0.485 nan 8.290 nan 0.000 0.532 119 R N 0.812 121.120 120.500 -0.319 0.000 2.771 119 R HA 0.547 4.887 4.340 -0.000 0.000 0.274 119 R C -1.037 175.217 176.300 -0.076 0.000 0.987 119 R CA -0.813 55.139 56.100 -0.246 0.000 0.908 119 R CB 2.497 32.547 30.300 -0.416 0.000 1.213 119 R HN 0.424 nan 8.270 nan 0.000 0.468 120 I N 1.820 122.397 120.570 0.012 0.000 2.466 120 I HA 0.402 4.572 4.170 -0.000 0.000 0.289 120 I C -0.887 175.270 176.117 0.067 0.000 1.026 120 I CA -1.048 60.299 61.300 0.078 0.000 1.078 120 I CB 2.297 40.317 38.000 0.033 0.000 1.249 120 I HN 0.178 nan 8.210 nan 0.000 0.429 121 V N 4.895 124.879 119.914 0.117 0.000 2.531 121 V HA 0.436 4.556 4.120 -0.000 0.000 0.301 121 V C 0.044 176.084 176.094 -0.089 0.000 1.034 121 V CA -0.465 61.814 62.300 -0.035 0.000 0.865 121 V CB 2.088 33.879 31.823 -0.054 0.000 0.995 121 V HN 0.879 nan 8.190 nan 0.000 0.424 122 S N 4.478 120.062 115.700 -0.194 0.000 2.690 122 S HA 0.849 5.319 4.470 -0.000 0.000 0.291 122 S C -1.116 173.373 174.600 -0.186 0.000 1.138 122 S CA -0.580 57.595 58.200 -0.041 0.000 1.013 122 S CB 1.565 64.726 63.200 -0.064 0.000 1.053 122 S HN 0.454 nan 8.310 nan 0.000 0.539 123 Y N -0.688 119.704 120.300 0.153 0.000 2.634 123 Y HA 0.571 5.121 4.550 -0.000 0.000 0.340 123 Y C 0.120 176.119 175.900 0.166 0.000 1.058 123 Y CA -0.967 57.221 58.100 0.148 0.000 1.081 123 Y CB 1.341 39.821 38.460 0.033 0.000 1.295 123 Y HN 0.616 nan 8.280 nan 0.000 0.487 124 D N -0.684 119.926 120.400 0.350 0.000 2.529 124 D HA 0.357 4.997 4.640 -0.000 0.000 0.273 124 D C 0.708 177.097 176.300 0.147 0.000 1.197 124 D CA -0.118 54.021 54.000 0.231 0.000 1.070 124 D CB 1.720 42.652 40.800 0.220 0.000 1.134 124 D HN 0.323 nan 8.370 nan 0.000 0.590 125 V N -1.359 118.611 119.914 0.092 0.000 3.644 125 V HA 0.048 4.168 4.120 -0.000 0.000 0.267 125 V C 1.548 177.666 176.094 0.040 0.000 1.277 125 V CA 0.265 62.596 62.300 0.052 0.000 1.096 125 V CB -0.333 31.508 31.823 0.031 0.000 0.828 125 V HN 0.406 nan 8.190 nan 0.000 0.446 126 V N -1.624 118.323 119.914 0.054 0.000 3.649 126 V HA 0.712 4.832 4.120 -0.000 0.000 0.275 126 V C 1.535 177.649 176.094 0.033 0.000 1.281 126 V CA 0.737 63.059 62.300 0.036 0.000 1.143 126 V CB -0.691 31.154 31.823 0.036 0.000 0.892 126 V HN 1.005 nan 8.190 nan 0.000 0.441 127 G N -0.609 108.224 108.800 0.054 0.000 2.141 127 G HA2 -0.100 3.860 3.960 -0.000 0.000 0.231 127 G HA3 -0.100 3.860 3.960 -0.000 0.000 0.231 127 G C 0.495 175.428 174.900 0.056 0.000 0.984 127 G CA -0.136 44.996 45.100 0.053 0.000 0.660 127 G HN 1.348 nan 8.290 nan 0.000 0.525 128 G N -0.201 108.625 108.800 0.045 0.000 2.476 128 G HA2 0.695 4.654 3.960 -0.000 0.000 0.269 128 G HA3 0.695 4.654 3.960 -0.000 0.000 0.269 128 G C 0.176 174.931 174.900 -0.243 0.000 1.195 128 G CA -0.078 44.944 45.100 -0.130 0.000 0.843 128 G HN 1.010 nan 8.290 nan 0.000 0.545 129 R N -0.364 119.777 120.500 -0.599 0.000 2.750 129 R HA 0.663 5.003 4.340 -0.000 0.000 0.281 129 R C -1.853 173.860 176.300 -0.979 0.000 0.972 129 R CA -0.994 54.651 56.100 -0.758 0.000 0.912 129 R CB 1.618 31.568 30.300 -0.583 0.000 1.187 129 R HN 0.462 nan 8.270 nan 0.000 0.464 130 Y N -0.182 119.884 120.300 -0.391 0.000 2.457 130 Y HA 0.287 4.837 4.550 -0.000 0.000 0.343 130 Y C -0.177 175.571 175.900 -0.252 0.000 0.994 130 Y CA -1.200 56.742 58.100 -0.263 0.000 1.031 130 Y CB 2.183 40.505 38.460 -0.231 0.000 1.246 130 Y HN 0.460 nan 8.280 nan 0.000 0.449 131 E N 2.653 122.827 120.200 -0.045 0.000 2.259 131 E HA 0.086 4.436 4.350 -0.000 0.000 0.281 131 E C 0.185 176.730 176.600 -0.093 0.000 1.037 131 E CA 0.080 56.444 56.400 -0.058 0.000 0.854 131 E CB 1.272 30.949 29.700 -0.039 0.000 1.051 131 E HN 0.739 nan 8.360 nan 0.000 0.409 132 E N 2.852 122.969 120.200 -0.139 0.000 2.014 132 E HA -0.116 4.234 4.350 -0.000 0.000 0.190 132 E C 0.243 176.742 176.600 -0.167 0.000 0.980 132 E CA 0.658 56.926 56.400 -0.221 0.000 0.807 132 E CB -0.123 29.404 29.700 -0.288 0.000 0.770 132 E HN 0.605 nan 8.360 nan 0.000 0.451 133 R N -0.656 119.771 120.500 -0.122 0.000 3.251 133 R HA -0.210 4.130 4.340 -0.000 0.000 0.249 133 R C 0.259 176.496 176.300 -0.105 0.000 0.949 133 R CA 0.763 56.808 56.100 -0.091 0.000 0.645 133 R CB -2.602 27.659 30.300 -0.065 0.000 1.065 133 R HN 0.159 nan 8.270 nan 0.000 0.452 134 A N -0.557 122.161 122.820 -0.170 0.000 2.653 134 A HA 0.559 4.879 4.320 -0.000 0.000 0.248 134 A C 1.542 178.994 177.584 -0.220 0.000 1.211 134 A CA 0.787 52.694 52.037 -0.217 0.000 0.991 134 A CB 0.848 19.607 19.000 -0.402 0.000 1.252 134 A HN 1.433 nan 8.150 nan 0.000 0.593 135 G N -1.006 107.702 108.800 -0.154 0.000 2.299 135 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.237 135 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.237 135 G C 0.138 174.842 174.900 -0.327 0.000 1.027 135 G CA 0.820 45.862 45.100 -0.096 0.000 0.619 135 G HN 1.845 nan 8.290 nan 0.000 0.513 136 Y N -2.011 118.053 120.300 -0.393 0.000 2.670 136 Y HA 0.886 5.436 4.550 -0.000 0.000 0.334 136 Y C -0.628 175.267 175.900 -0.007 0.000 1.185 136 Y CA -1.144 56.794 58.100 -0.270 0.000 1.053 136 Y CB 1.020 39.202 38.460 -0.464 0.000 1.298 136 Y HN 0.581 nan 8.280 nan 0.000 0.459 137 H N 0.254 119.328 119.070 0.006 0.000 2.987 137 H HA 0.830 5.386 4.556 -0.000 0.000 0.316 137 H C -1.750 173.627 175.328 0.082 0.000 1.380 137 H CA -0.075 55.965 56.048 -0.012 0.000 1.160 137 H CB 1.865 31.586 29.762 -0.069 0.000 1.865 137 H HN 1.218 nan 8.280 nan 0.000 0.521 138 A N 0.925 123.491 122.820 -0.423 0.000 2.583 138 A HA 0.831 5.151 4.320 -0.000 0.000 0.289 138 A C -1.341 176.118 177.584 -0.208 0.000 1.151 138 A CA -0.059 51.871 52.037 -0.178 0.000 0.695 138 A CB 1.065 20.013 19.000 -0.088 0.000 1.290 138 A HN 1.244 nan 8.150 nan 0.000 0.419 139 V N -3.055 116.828 119.914 -0.051 0.000 3.147 139 V HA 0.961 5.081 4.120 -0.000 0.000 0.299 139 V C 0.034 176.138 176.094 0.017 0.000 1.302 139 V CA -0.012 62.282 62.300 -0.010 0.000 1.015 139 V CB 0.813 32.672 31.823 0.060 0.000 1.086 139 V HN 2.947 nan 8.190 nan 0.000 0.437 140 G N 1.947 110.758 108.800 0.017 0.000 2.555 140 G HA2 0.236 4.196 3.960 -0.000 0.000 0.686 140 G HA3 0.236 4.196 3.960 -0.000 0.000 0.686 140 G C 0.558 175.475 174.900 0.028 0.000 1.275 140 G CA 0.216 45.338 45.100 0.036 0.000 0.871 140 G HN 2.360 nan 8.290 nan 0.000 0.603 141 S N -0.727 115.002 115.700 0.048 0.000 2.381 141 S HA -0.111 4.359 4.470 -0.000 0.000 0.230 141 S C 2.513 177.169 174.600 0.093 0.000 1.052 141 S CA 2.505 60.741 58.200 0.060 0.000 1.068 141 S CB -0.721 62.532 63.200 0.087 0.000 0.918 141 S HN 2.270 nan 8.310 nan 0.000 0.448 142 G N 1.184 110.060 108.800 0.127 0.000 2.744 142 G HA2 0.045 4.005 3.960 -0.000 0.000 0.211 142 G HA3 0.045 4.005 3.960 -0.000 0.000 0.211 142 G C 1.492 176.471 174.900 0.132 0.000 1.143 142 G CA 0.802 46.035 45.100 0.221 0.000 0.788 142 G HN 0.759 nan 8.290 nan 0.000 0.534 143 S N 0.592 116.310 115.700 0.030 0.000 2.389 143 S HA -0.214 4.256 4.470 -0.000 0.000 0.231 143 S C 2.231 176.780 174.600 -0.084 0.000 1.052 143 S CA 1.221 59.399 58.200 -0.036 0.000 1.053 143 S CB -0.418 62.732 63.200 -0.083 0.000 0.886 143 S HN 0.156 nan 8.310 nan 0.000 0.456 144 L N 0.096 121.213 121.223 -0.176 0.000 1.989 144 L HA -0.049 4.291 4.340 -0.000 0.000 0.211 144 L C 2.470 179.178 176.870 -0.271 0.000 1.071 144 L CA 2.171 56.827 54.840 -0.307 0.000 0.749 144 L CB -1.232 40.502 42.059 -0.542 0.000 0.890 144 L HN 0.418 nan 8.230 nan 0.000 0.431 145 F N -0.103 119.847 119.950 -0.000 0.000 2.084 145 F HA -0.159 4.368 4.527 -0.000 0.000 0.296 145 F C 2.682 178.486 175.800 0.007 0.000 1.111 145 F CA 1.074 59.078 58.000 0.007 0.000 1.224 145 F CB -0.940 38.066 39.000 0.009 0.000 0.991 145 F HN 0.142 nan 8.300 nan 0.000 0.471 146 A N 0.630 123.569 122.820 0.199 0.000 1.884 146 A HA -0.284 4.036 4.320 -0.000 0.000 0.219 146 A C 2.194 179.817 177.584 0.065 0.000 1.197 146 A CA 2.217 54.320 52.037 0.111 0.000 0.637 146 A CB -0.851 18.200 19.000 0.085 0.000 0.827 146 A HN 0.354 nan 8.150 nan 0.000 0.450 147 K N -0.405 120.031 120.400 0.059 0.000 2.063 147 K HA -0.116 4.204 4.320 -0.000 0.000 0.208 147 K C 2.331 178.991 176.600 0.100 0.000 1.048 147 K CA 1.566 57.927 56.287 0.124 0.000 0.928 147 K CB -0.278 32.276 32.500 0.091 0.000 0.713 147 K HN 0.441 nan 8.250 nan 0.000 0.442 148 S N 0.559 116.300 115.700 0.069 0.000 2.423 148 S HA -0.093 4.377 4.470 -0.000 0.000 0.231 148 S C 1.968 176.588 174.600 0.033 0.000 1.014 148 S CA 1.050 59.288 58.200 0.063 0.000 0.965 148 S CB -0.058 63.186 63.200 0.072 0.000 0.785 148 S HN 0.422 nan 8.310 nan 0.000 0.495 149 A N 1.484 124.321 122.820 0.028 0.000 1.897 149 A HA 0.062 4.382 4.320 -0.000 0.000 0.215 149 A C 1.889 179.425 177.584 -0.080 0.000 1.181 149 A CA 0.869 52.909 52.037 0.005 0.000 0.620 149 A CB -0.518 18.503 19.000 0.036 0.000 0.821 149 A HN 0.370 nan 8.150 nan 0.000 0.443 150 L N 0.273 121.378 121.223 -0.197 0.000 2.131 150 L HA -0.146 4.194 4.340 -0.000 0.000 0.210 150 L C 2.279 178.800 176.870 -0.582 0.000 1.092 150 L CA 2.061 56.616 54.840 -0.475 0.000 0.759 150 L CB -1.276 40.231 42.059 -0.921 0.000 0.903 150 L HN 0.509 nan 8.230 nan 0.000 0.435 151 K N -0.432 119.739 120.400 -0.382 0.000 2.218 151 K HA -0.197 4.123 4.320 -0.000 0.000 0.205 151 K C 1.880 178.477 176.600 -0.005 0.000 1.046 151 K CA 1.108 57.358 56.287 -0.062 0.000 0.933 151 K CB 0.306 32.865 32.500 0.099 0.000 0.728 151 K HN 0.211 nan 8.250 nan 0.000 0.454 152 K N 0.179 120.560 120.400 -0.031 0.000 2.225 152 K HA 0.048 4.368 4.320 -0.000 0.000 0.204 152 K C 2.050 178.652 176.600 0.003 0.000 1.047 152 K CA 0.857 57.147 56.287 0.004 0.000 0.970 152 K CB -0.012 32.493 32.500 0.008 0.000 0.939 152 K HN 0.304 nan 8.250 nan 0.000 0.472 153 I N -1.726 118.837 120.570 -0.011 0.000 3.578 153 I HA 0.083 4.253 4.170 -0.000 0.000 0.295 153 I C 0.393 176.519 176.117 0.016 0.000 1.280 153 I CA -0.256 61.043 61.300 -0.001 0.000 1.347 153 I CB -0.214 37.786 38.000 -0.001 0.000 1.051 153 I HN -0.125 nan 8.210 nan 0.000 0.460 154 Y N 3.531 123.761 120.300 -0.118 0.000 2.336 154 Y HA 0.457 5.007 4.550 -0.000 0.000 0.335 154 Y C 0.082 175.977 175.900 -0.007 0.000 1.046 154 Y CA -0.869 57.179 58.100 -0.085 0.000 1.198 154 Y CB 0.750 39.091 38.460 -0.199 0.000 1.182 154 Y HN 0.240 nan 8.280 nan 0.000 0.502 155 S N 6.962 122.256 115.700 -0.677 0.000 2.472 155 S HA 0.575 5.045 4.470 -0.000 0.000 0.303 155 S C -2.474 171.628 174.600 -0.830 0.000 1.099 155 S CA -1.450 56.435 58.200 -0.525 0.000 1.077 155 S CB 1.938 64.986 63.200 -0.252 0.000 1.031 155 S HN 0.552 nan 8.310 nan 0.000 0.487 156 P HA -0.079 nan 4.420 nan 0.000 0.226 156 P C -0.738 176.498 177.300 -0.107 0.000 1.275 156 P CA 0.340 63.326 63.100 -0.189 0.000 0.772 156 P CB -0.311 31.385 31.700 -0.008 0.000 0.766 157 D N -0.698 119.703 120.400 0.003 0.000 2.570 157 D HA 0.237 4.877 4.640 -0.000 0.000 0.243 157 D C 0.154 176.472 176.300 0.030 0.000 1.171 157 D CA 0.841 54.868 54.000 0.045 0.000 0.879 157 D CB -0.389 40.432 40.800 0.035 0.000 1.143 157 D HN 0.257 nan 8.370 nan 0.000 0.511 158 S N 0.982 116.735 115.700 0.089 0.000 2.661 158 S HA 0.397 4.867 4.470 -0.000 0.000 0.268 158 S C -1.040 173.604 174.600 0.073 0.000 1.162 158 S CA -1.324 56.901 58.200 0.042 0.000 0.817 158 S CB 0.925 64.100 63.200 -0.042 0.000 1.141 158 S HN 0.182 nan 8.310 nan 0.000 0.477 159 D N 1.170 121.568 120.400 -0.004 0.000 2.383 159 D HA 0.120 4.760 4.640 -0.000 0.000 0.233 159 D C 1.010 177.175 176.300 -0.225 0.000 1.233 159 D CA 0.264 54.236 54.000 -0.048 0.000 0.881 159 D CB 0.300 41.063 40.800 -0.062 0.000 1.212 159 D HN 0.723 nan 8.370 nan 0.000 0.467 160 E N 0.129 120.160 120.200 -0.281 0.000 2.299 160 E HA -0.146 4.204 4.350 -0.000 0.000 0.193 160 E C 1.148 177.522 176.600 -0.377 0.000 0.998 160 E CA 0.457 56.471 56.400 -0.644 0.000 0.851 160 E CB 0.260 29.802 29.700 -0.264 0.000 0.795 160 E HN 0.473 nan 8.360 nan 0.000 0.492 161 E N -0.489 119.595 120.200 -0.192 0.000 2.250 161 E HA -0.053 4.297 4.350 -0.000 0.000 0.192 161 E C 1.520 178.060 176.600 -0.101 0.000 0.986 161 E CA 0.731 57.062 56.400 -0.116 0.000 0.849 161 E CB 0.341 30.002 29.700 -0.066 0.000 0.797 161 E HN 0.165 nan 8.360 nan 0.000 0.482 162 T N 0.447 114.933 114.554 -0.113 0.000 2.770 162 T HA -0.063 4.287 4.350 -0.000 0.000 0.263 162 T C 1.874 176.531 174.700 -0.071 0.000 1.039 162 T CA 1.134 63.186 62.100 -0.080 0.000 1.142 162 T CB -0.094 68.728 68.868 -0.077 0.000 0.868 162 T HN 0.201 nan 8.240 nan 0.000 0.435 163 A N 1.206 123.955 122.820 -0.118 0.000 1.898 163 A HA 0.054 4.374 4.320 -0.000 0.000 0.216 163 A C 2.213 179.791 177.584 -0.009 0.000 1.181 163 A CA 1.085 53.103 52.037 -0.032 0.000 0.620 163 A CB -0.802 18.157 19.000 -0.069 0.000 0.819 163 A HN 0.399 nan 8.150 nan 0.000 0.442 164 L N -0.329 120.845 121.223 -0.081 0.000 2.191 164 L HA -0.076 4.264 4.340 -0.000 0.000 0.212 164 L C 2.402 179.281 176.870 0.015 0.000 1.103 164 L CA 2.036 56.863 54.840 -0.022 0.000 0.769 164 L CB -0.403 41.627 42.059 -0.048 0.000 0.908 164 L HN 0.457 nan 8.230 nan 0.000 0.438 165 R N -0.882 119.619 120.500 0.001 0.000 2.073 165 R HA -0.065 4.275 4.340 -0.000 0.000 0.229 165 R C 2.211 178.537 176.300 0.042 0.000 1.120 165 R CA 1.104 57.217 56.100 0.020 0.000 0.967 165 R CB -0.311 29.989 30.300 -0.001 0.000 0.862 165 R HN 0.447 nan 8.270 nan 0.000 0.436 166 A N 0.945 123.790 122.820 0.042 0.000 1.908 166 A HA -0.137 4.183 4.320 -0.000 0.000 0.218 166 A C 2.322 179.953 177.584 0.078 0.000 1.181 166 A CA 1.785 53.859 52.037 0.062 0.000 0.627 166 A CB -0.776 18.280 19.000 0.094 0.000 0.818 166 A HN 0.538 nan 8.150 nan 0.000 0.445 167 A N 0.231 123.104 122.820 0.089 0.000 1.835 167 A HA -0.107 4.213 4.320 -0.000 0.000 0.215 167 A C 2.076 179.716 177.584 0.092 0.000 1.199 167 A CA 1.569 53.662 52.037 0.093 0.000 0.615 167 A CB -0.788 18.271 19.000 0.099 0.000 0.838 167 A HN 0.495 nan 8.150 nan 0.000 0.444 168 I N -0.316 120.312 120.570 0.096 0.000 2.399 168 I HA -0.294 3.876 4.170 -0.000 0.000 0.254 168 I C 2.519 178.741 176.117 0.175 0.000 1.146 168 I CA 1.891 63.263 61.300 0.120 0.000 1.412 168 I CB -0.397 37.681 38.000 0.131 0.000 1.076 168 I HN 0.601 nan 8.210 nan 0.000 0.432 169 E N 1.159 121.450 120.200 0.151 0.000 2.072 169 E HA -0.203 4.147 4.350 -0.000 0.000 0.190 169 E C 2.316 179.012 176.600 0.160 0.000 0.982 169 E CA 1.535 58.036 56.400 0.169 0.000 0.803 169 E CB 0.063 29.812 29.700 0.083 0.000 0.755 169 E HN 0.520 nan 8.360 nan 0.000 0.453 170 S N 0.701 116.464 115.700 0.105 0.000 2.399 170 S HA -0.140 4.330 4.470 -0.000 0.000 0.231 170 S C 2.058 176.715 174.600 0.094 0.000 1.022 170 S CA 0.891 59.142 58.200 0.086 0.000 0.983 170 S CB -0.541 62.692 63.200 0.055 0.000 0.803 170 S HN 0.320 nan 8.310 nan 0.000 0.480 171 L N -0.961 120.313 121.223 0.084 0.000 2.201 171 L HA -0.004 4.336 4.340 -0.000 0.000 0.212 171 L C 2.530 179.401 176.870 0.001 0.000 1.105 171 L CA 1.322 56.183 54.840 0.036 0.000 0.775 171 L CB -0.588 41.473 42.059 0.004 0.000 0.913 171 L HN 0.282 nan 8.230 nan 0.000 0.440 172 Y N 0.744 121.052 120.300 0.014 0.000 2.163 172 Y HA -0.251 4.299 4.550 -0.000 0.000 0.288 172 Y C 2.486 178.375 175.900 -0.018 0.000 1.136 172 Y CA 1.495 59.593 58.100 -0.003 0.000 1.147 172 Y CB 0.094 38.554 38.460 0.000 0.000 0.987 172 Y HN 0.217 nan 8.280 nan 0.000 0.509 173 D N -0.471 120.033 120.400 0.174 0.000 2.178 173 D HA -0.153 4.487 4.640 -0.000 0.000 0.202 173 D C 2.153 178.462 176.300 0.014 0.000 0.974 173 D CA 1.213 55.263 54.000 0.082 0.000 0.841 173 D CB -0.395 40.452 40.800 0.078 0.000 0.953 173 D HN 0.402 nan 8.370 nan 0.000 0.478 174 A N 1.289 124.138 122.820 0.048 0.000 1.898 174 A HA -0.007 4.313 4.320 -0.000 0.000 0.216 174 A C 2.341 179.885 177.584 -0.066 0.000 1.181 174 A CA 1.923 53.989 52.037 0.049 0.000 0.620 174 A CB -0.689 18.381 19.000 0.117 0.000 0.819 174 A HN 0.218 nan 8.150 nan 0.000 0.442 175 A N -0.169 122.619 122.820 -0.053 0.000 2.076 175 A HA -0.206 4.114 4.320 -0.000 0.000 0.220 175 A C 1.723 179.245 177.584 -0.103 0.000 1.160 175 A CA 1.849 53.837 52.037 -0.082 0.000 0.653 175 A CB -0.554 18.377 19.000 -0.115 0.000 0.801 175 A HN 0.498 nan 8.150 nan 0.000 0.455 176 D N 0.191 120.524 120.400 -0.111 0.000 2.097 176 D HA -0.111 4.529 4.640 -0.000 0.000 0.195 176 D C 0.842 177.003 176.300 -0.233 0.000 0.989 176 D CA 1.528 55.451 54.000 -0.128 0.000 0.827 176 D CB -0.158 40.579 40.800 -0.104 0.000 0.966 176 D HN 0.511 nan 8.370 nan 0.000 0.456 177 D N -0.421 119.705 120.400 -0.457 0.000 2.417 177 D HA -0.008 4.632 4.640 -0.000 0.000 0.207 177 D C -0.021 176.001 176.300 -0.464 0.000 1.075 177 D CA 0.024 53.642 54.000 -0.636 0.000 0.851 177 D CB 0.713 40.714 40.800 -1.332 0.000 0.976 177 D HN 0.084 nan 8.370 nan 0.000 0.505 178 D N 0.721 120.945 120.400 -0.293 0.000 2.414 178 D HA 0.055 4.695 4.640 -0.000 0.000 0.232 178 D C 1.208 177.499 176.300 -0.016 0.000 1.070 178 D CA -0.395 53.588 54.000 -0.029 0.000 0.839 178 D CB 1.445 42.325 40.800 0.133 0.000 1.079 178 D HN -0.168 nan 8.370 nan 0.000 0.521 179 S N 2.514 118.216 115.700 0.003 0.000 2.507 179 S HA -0.056 4.414 4.470 -0.000 0.000 0.235 179 S C 1.623 176.234 174.600 0.017 0.000 0.988 179 S CA 0.627 58.827 58.200 0.000 0.000 0.944 179 S CB -0.019 63.185 63.200 0.007 0.000 0.762 179 S HN 0.400 nan 8.310 nan 0.000 0.526 180 A N 0.459 123.306 122.820 0.045 0.000 2.251 180 A HA 0.331 4.651 4.320 -0.000 0.000 0.209 180 A C 1.779 179.389 177.584 0.044 0.000 1.187 180 A CA 0.759 52.833 52.037 0.061 0.000 0.823 180 A CB -0.390 18.673 19.000 0.105 0.000 0.846 180 A HN 0.527 nan 8.150 nan 0.000 0.486 181 T N -1.276 113.292 114.554 0.023 0.000 3.507 181 T HA 0.452 4.802 4.350 -0.000 0.000 0.197 181 T C 1.134 175.811 174.700 -0.039 0.000 0.847 181 T CA 0.683 62.785 62.100 0.004 0.000 1.531 181 T CB -0.496 68.382 68.868 0.017 0.000 1.834 181 T HN 1.269 nan 8.240 nan 0.000 0.433 182 G N 1.836 110.597 108.800 -0.064 0.000 2.370 182 G HA2 -0.030 3.930 3.960 -0.000 0.000 0.295 182 G HA3 -0.030 3.930 3.960 -0.000 0.000 0.295 182 G C 0.637 175.445 174.900 -0.153 0.000 1.045 182 G CA 0.319 45.356 45.100 -0.103 0.000 1.199 182 G HN 0.749 nan 8.290 nan 0.000 0.513 183 G N 1.099 109.780 108.800 -0.198 0.000 2.434 183 G HA2 0.313 4.273 3.960 -0.000 0.000 0.150 183 G HA3 0.313 4.273 3.960 -0.000 0.000 0.150 183 G C -1.340 173.345 174.900 -0.359 0.000 1.744 183 G CA 0.359 45.312 45.100 -0.246 0.000 0.973 183 G HN 0.562 nan 8.290 nan 0.000 0.397 184 P HA 0.143 nan 4.420 nan 0.000 0.262 184 P C -0.856 176.143 177.300 -0.503 0.000 1.182 184 P CA 0.548 63.335 63.100 -0.521 0.000 0.761 184 P CB 0.672 32.041 31.700 -0.552 0.000 0.795 185 D N 3.816 123.984 120.400 -0.386 0.000 2.421 185 D HA 0.107 4.747 4.640 -0.000 0.000 0.254 185 D C 0.924 177.071 176.300 -0.255 0.000 1.238 185 D CA -0.330 53.524 54.000 -0.244 0.000 0.919 185 D CB 0.912 41.583 40.800 -0.215 0.000 1.152 185 D HN 0.141 nan 8.370 nan 0.000 0.552 186 L N 1.893 123.075 121.223 -0.069 0.000 2.083 186 L HA -0.138 4.202 4.340 -0.000 0.000 0.209 186 L C 2.271 179.135 176.870 -0.009 0.000 1.083 186 L CA 1.147 55.990 54.840 0.004 0.000 0.752 186 L CB -0.450 41.677 42.059 0.113 0.000 0.899 186 L HN 0.373 nan 8.230 nan 0.000 0.433 187 T N -0.501 114.041 114.554 -0.021 0.000 2.708 187 T HA -0.172 4.178 4.350 -0.000 0.000 0.266 187 T C 1.976 176.657 174.700 -0.031 0.000 1.037 187 T CA 1.362 63.453 62.100 -0.014 0.000 1.146 187 T CB -0.155 68.705 68.868 -0.013 0.000 0.865 187 T HN 0.326 nan 8.240 nan 0.000 0.435 188 R N 0.364 120.820 120.500 -0.073 0.000 2.246 188 R HA 0.313 4.653 4.340 -0.000 0.000 0.199 188 R C 1.393 177.635 176.300 -0.096 0.000 0.984 188 R CA 0.417 56.472 56.100 -0.075 0.000 1.015 188 R CB 0.227 30.475 30.300 -0.087 0.000 0.930 188 R HN 0.426 nan 8.270 nan 0.000 0.475 189 G N 1.798 110.487 108.800 -0.185 0.000 2.289 189 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.280 189 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.280 189 G C -0.285 174.387 174.900 -0.381 0.000 1.089 189 G CA -0.347 44.616 45.100 -0.227 0.000 0.939 189 G HN 0.106 nan 8.290 nan 0.000 0.499 190 I N 0.694 120.893 120.570 -0.620 0.000 2.328 190 I HA 0.497 4.667 4.170 -0.000 0.000 0.287 190 I C -0.111 175.659 176.117 -0.579 0.000 1.012 190 I CA -1.310 59.755 61.300 -0.392 0.000 1.195 190 I CB 0.572 38.423 38.000 -0.248 0.000 1.350 190 I HN 0.152 nan 8.210 nan 0.000 0.464 191 Y N 6.055 126.337 120.300 -0.030 0.000 2.485 191 Y HA 0.521 5.071 4.550 -0.000 0.000 0.345 191 Y C -2.192 173.693 175.900 -0.026 0.000 0.998 191 Y CA -2.941 55.142 58.100 -0.028 0.000 1.059 191 Y CB 1.024 39.480 38.460 -0.007 0.000 1.234 191 Y HN 0.404 nan 8.280 nan 0.000 0.461 192 P HA 0.040 nan 4.420 nan 0.000 0.267 192 P C -0.510 176.839 177.300 0.080 0.000 1.201 192 P CA 0.178 63.320 63.100 0.070 0.000 0.775 192 P CB 0.492 32.231 31.700 0.064 0.000 0.854 193 T N 1.205 115.793 114.554 0.057 0.000 2.867 193 T HA 0.673 5.023 4.350 -0.000 0.000 0.282 193 T C -0.203 174.539 174.700 0.070 0.000 1.000 193 T CA -0.155 61.979 62.100 0.057 0.000 1.042 193 T CB 1.039 69.923 68.868 0.027 0.000 0.973 193 T HN 0.453 nan 8.240 nan 0.000 0.465 194 A N 1.943 124.814 122.820 0.085 0.000 2.569 194 A HA 0.908 5.228 4.320 -0.000 0.000 0.290 194 A C -1.503 176.131 177.584 0.083 0.000 1.136 194 A CA -0.675 51.412 52.037 0.083 0.000 0.710 194 A CB 1.658 20.702 19.000 0.074 0.000 1.303 194 A HN 0.661 nan 8.150 nan 0.000 0.413 195 V N 0.764 120.715 119.914 0.061 0.000 2.852 195 V HA 0.617 4.737 4.120 -0.000 0.000 0.300 195 V C -0.348 175.785 176.094 0.066 0.000 1.205 195 V CA -0.042 62.263 62.300 0.008 0.000 0.940 195 V CB 2.240 34.025 31.823 -0.062 0.000 1.047 195 V HN 1.351 nan 8.190 nan 0.000 0.429 196 T N 2.533 117.128 114.554 0.068 0.000 2.885 196 T HA 0.886 5.236 4.350 -0.000 0.000 0.285 196 T C -0.775 173.997 174.700 0.120 0.000 1.019 196 T CA -0.671 61.518 62.100 0.149 0.000 1.010 196 T CB 2.007 70.981 68.868 0.177 0.000 1.022 196 T HN 0.414 nan 8.240 nan 0.000 0.466 197 I N 1.622 122.293 120.570 0.168 0.000 2.478 197 I HA 0.553 4.723 4.170 -0.000 0.000 0.287 197 I C -0.018 176.204 176.117 0.175 0.000 1.042 197 I CA -0.540 60.846 61.300 0.144 0.000 1.067 197 I CB 2.316 40.421 38.000 0.176 0.000 1.233 197 I HN 0.842 nan 8.210 nan 0.000 0.431 198 T N 2.293 116.881 114.554 0.056 0.000 2.696 198 T HA 0.144 4.494 4.350 -0.000 0.000 0.291 198 T C 0.541 174.859 174.700 -0.637 0.000 1.095 198 T CA -0.258 61.785 62.100 -0.096 0.000 1.026 198 T CB 1.901 70.793 68.868 0.041 0.000 1.390 198 T HN 0.691 nan 8.240 nan 0.000 0.513 199 Q N -0.055 119.173 119.800 -0.954 0.000 2.325 199 Q HA -0.166 4.174 4.340 -0.000 0.000 0.211 199 Q C 1.807 177.692 176.000 -0.192 0.000 0.988 199 Q CA 1.992 57.307 55.803 -0.814 0.000 0.887 199 Q CB -0.420 28.115 28.738 -0.337 0.000 0.915 199 Q HN 0.675 nan 8.270 nan 0.000 0.440 200 A N -0.454 122.305 122.820 -0.103 0.000 2.067 200 A HA 0.332 4.652 4.320 -0.000 0.000 0.217 200 A C 0.982 178.537 177.584 -0.049 0.000 1.156 200 A CA 1.224 53.248 52.037 -0.022 0.000 0.683 200 A CB -0.066 18.918 19.000 -0.027 0.000 0.808 200 A HN 0.569 nan 8.150 nan 0.000 0.455 201 G N -2.426 106.330 108.800 -0.075 0.000 2.316 201 G HA2 0.491 4.451 3.960 -0.000 0.000 0.349 201 G HA3 0.491 4.451 3.960 -0.000 0.000 0.349 201 G C -0.381 174.424 174.900 -0.159 0.000 1.274 201 G CA -0.331 44.565 45.100 -0.341 0.000 1.018 201 G HN 1.402 nan 8.290 nan 0.000 0.486 202 A N -0.780 121.927 122.820 -0.187 0.000 2.290 202 A HA 0.854 5.174 4.320 -0.000 0.000 0.310 202 A C 0.028 177.546 177.584 -0.109 0.000 1.202 202 A CA 0.066 52.046 52.037 -0.096 0.000 0.837 202 A CB 1.077 20.027 19.000 -0.083 0.000 1.139 202 A HN 2.034 nan 8.150 nan 0.000 0.509 203 V N 2.281 122.143 119.914 -0.086 0.000 2.841 203 V HA 0.353 4.473 4.120 -0.000 0.000 0.310 203 V C -0.467 175.572 176.094 -0.092 0.000 1.090 203 V CA -0.960 61.297 62.300 -0.071 0.000 0.930 203 V CB 1.649 33.466 31.823 -0.009 0.000 1.014 203 V HN 0.890 nan 8.190 nan 0.000 0.425 204 H N 1.841 120.918 119.070 0.012 0.000 2.767 204 H HA 0.343 4.899 4.556 -0.000 0.000 0.316 204 H C -0.148 175.185 175.328 0.008 0.000 1.059 204 H CA 0.080 56.133 56.048 0.009 0.000 1.461 204 H CB 1.828 31.588 29.762 -0.004 0.000 1.475 204 H HN 0.463 nan 8.280 nan 0.000 0.531 205 V N 3.810 123.797 119.914 0.121 0.000 2.811 205 V HA -0.037 4.083 4.120 -0.000 0.000 0.302 205 V C 0.787 176.918 176.094 0.061 0.000 1.063 205 V CA -0.254 62.089 62.300 0.072 0.000 1.088 205 V CB 1.170 33.025 31.823 0.054 0.000 0.982 205 V HN 0.860 nan 8.190 nan 0.000 0.485 206 S N 2.453 118.169 115.700 0.027 0.000 2.584 206 S HA 0.193 4.663 4.470 -0.000 0.000 0.273 206 S C 0.983 175.569 174.600 -0.024 0.000 1.311 206 S CA -0.198 58.003 58.200 0.002 0.000 1.034 206 S CB 1.086 64.280 63.200 -0.010 0.000 0.939 206 S HN 0.835 nan 8.310 nan 0.000 0.513 207 E N 1.339 121.515 120.200 -0.040 0.000 2.171 207 E HA -0.240 4.110 4.350 -0.000 0.000 0.197 207 E C 1.584 178.088 176.600 -0.160 0.000 0.997 207 E CA 1.653 58.004 56.400 -0.082 0.000 0.810 207 E CB -0.095 29.563 29.700 -0.069 0.000 0.738 207 E HN 0.849 nan 8.360 nan 0.000 0.467 208 E N -0.413 119.716 120.200 -0.118 0.000 2.017 208 E HA -0.169 4.181 4.350 -0.000 0.000 0.193 208 E C 2.155 178.686 176.600 -0.116 0.000 0.997 208 E CA 1.830 58.154 56.400 -0.127 0.000 0.804 208 E CB -0.179 29.475 29.700 -0.077 0.000 0.757 208 E HN 0.290 nan 8.360 nan 0.000 0.448 209 T N 0.744 115.256 114.554 -0.070 0.000 2.778 209 T HA -0.165 4.185 4.350 -0.000 0.000 0.269 209 T C 1.910 176.580 174.700 -0.050 0.000 1.050 209 T CA 1.720 63.792 62.100 -0.048 0.000 1.137 209 T CB -0.364 68.490 68.868 -0.024 0.000 0.860 209 T HN 0.191 nan 8.240 nan 0.000 0.468 210 T N 2.031 116.544 114.554 -0.068 0.000 2.706 210 T HA -0.087 4.263 4.350 -0.000 0.000 0.255 210 T C 2.547 177.190 174.700 -0.094 0.000 1.048 210 T CA 1.515 63.590 62.100 -0.042 0.000 1.153 210 T CB -0.613 68.249 68.868 -0.011 0.000 0.865 210 T HN 0.610 nan 8.240 nan 0.000 0.414 211 S N 1.804 117.275 115.700 -0.383 0.000 2.387 211 S HA -0.198 4.272 4.470 -0.000 0.000 0.230 211 S C 1.977 176.466 174.600 -0.184 0.000 1.035 211 S CA 1.157 58.959 58.200 -0.664 0.000 1.014 211 S CB -0.507 61.903 63.200 -1.317 0.000 0.836 211 S HN 0.303 nan 8.310 nan 0.000 0.466 212 E N 1.510 121.626 120.200 -0.141 0.000 2.017 212 E HA -0.027 4.323 4.350 -0.000 0.000 0.193 212 E C 2.119 178.715 176.600 -0.008 0.000 0.997 212 E CA 1.262 57.628 56.400 -0.057 0.000 0.804 212 E CB -0.560 29.106 29.700 -0.056 0.000 0.757 212 E HN 0.582 nan 8.360 nan 0.000 0.448 213 L N 0.432 121.653 121.223 -0.003 0.000 2.189 213 L HA -0.237 4.103 4.340 -0.000 0.000 0.214 213 L C 2.452 179.364 176.870 0.069 0.000 1.097 213 L CA 1.063 55.918 54.840 0.024 0.000 0.764 213 L CB -0.342 41.732 42.059 0.024 0.000 0.900 213 L HN 0.118 nan 8.230 nan 0.000 0.436 214 A N 0.169 123.060 122.820 0.117 0.000 1.855 214 A HA -0.199 4.121 4.320 -0.000 0.000 0.215 214 A C 2.316 180.003 177.584 0.171 0.000 1.191 214 A CA 1.412 53.589 52.037 0.232 0.000 0.613 214 A CB -0.416 18.813 19.000 0.382 0.000 0.829 214 A HN 0.343 nan 8.150 nan 0.000 0.442 215 R N -0.847 119.731 120.500 0.130 0.000 2.081 215 R HA -0.128 4.212 4.340 -0.000 0.000 0.235 215 R C 2.498 178.811 176.300 0.022 0.000 1.131 215 R CA 1.438 57.584 56.100 0.078 0.000 0.960 215 R CB -0.424 29.915 30.300 0.064 0.000 0.856 215 R HN 0.563 nan 8.270 nan 0.000 0.436 216 R N 1.392 121.902 120.500 0.017 0.000 2.105 216 R HA -0.137 4.203 4.340 -0.000 0.000 0.239 216 R C 2.158 178.444 176.300 -0.024 0.000 1.135 216 R CA 1.455 57.552 56.100 -0.005 0.000 0.967 216 R CB -0.253 30.045 30.300 -0.003 0.000 0.861 216 R HN 0.218 nan 8.270 nan 0.000 0.442 217 I N 0.964 121.519 120.570 -0.026 0.000 2.226 217 I HA -0.165 4.005 4.170 -0.000 0.000 0.245 217 I C 0.674 176.706 176.117 -0.142 0.000 1.100 217 I CA 0.506 61.763 61.300 -0.073 0.000 1.374 217 I CB -0.143 37.817 38.000 -0.068 0.000 1.057 217 I HN -0.105 nan 8.210 nan 0.000 0.413 218 V N 3.162 122.975 119.914 -0.168 0.000 2.442 218 V HA 0.131 4.251 4.120 -0.000 0.000 0.272 218 V C 0.920 176.950 176.094 -0.106 0.000 0.989 218 V CA 0.154 62.342 62.300 -0.186 0.000 1.123 218 V CB -1.797 29.948 31.823 -0.131 0.000 1.008 218 V HN 0.537 nan 8.190 nan 0.000 0.469 219 A N 0.000 122.756 122.820 -0.107 0.000 2.254 219 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 219 A CA 0.000 51.996 52.037 -0.068 0.000 0.836 219 A CB 0.000 18.968 19.000 -0.053 0.000 0.831 219 A HN 0.000 nan 8.150 nan 0.000 0.486