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_J 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 0.000 176.651 176.870 -0.365 0.000 1.165 -49 L CA 0.000 54.715 54.840 -0.209 0.000 0.813 -49 L CB 0.000 41.921 42.059 -0.231 0.000 0.961 -48 S N 2.798 118.350 115.700 -0.247 0.000 2.572 -48 S HA 0.377 4.847 4.470 -0.000 0.000 0.279 -48 S C 0.749 175.138 174.600 -0.352 0.000 1.341 -48 S CA 0.056 58.113 58.200 -0.238 0.000 1.043 -48 S CB 0.305 63.396 63.200 -0.182 0.000 0.887 -48 S HN 0.416 nan 8.310 nan 0.000 0.516 -47 F N 3.233 123.179 119.950 -0.007 0.000 2.773 -47 F HA 0.338 4.865 4.527 -0.000 0.000 0.304 -47 F C 1.652 177.441 175.800 -0.018 0.000 1.129 -47 F CA 0.702 58.695 58.000 -0.011 0.000 1.378 -47 F CB -0.583 38.427 39.000 0.017 0.000 1.095 -47 F HN 0.947 nan 8.300 nan 0.000 0.565 -46 G N 0.072 108.904 108.800 0.053 0.000 2.760 -46 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.246 -46 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.246 -46 G C -0.286 174.723 174.900 0.183 0.000 1.359 -46 G CA -0.512 44.609 45.100 0.035 0.000 0.861 -46 G HN 0.322 nan 8.290 nan 0.000 0.541 -45 S N -0.917 114.905 115.700 0.204 0.000 2.565 -45 S HA 0.247 4.717 4.470 -0.000 0.000 0.276 -45 S C 1.636 176.337 174.600 0.168 0.000 1.326 -45 S CA 0.695 59.022 58.200 0.211 0.000 1.045 -45 S CB 0.772 64.100 63.200 0.212 0.000 0.918 -45 S HN 0.853 nan 8.310 nan 0.000 0.505 -44 N N 2.445 121.231 118.700 0.144 0.000 2.309 -44 N HA -0.071 4.669 4.740 -0.000 0.000 0.182 -44 N C 0.690 176.265 175.510 0.108 0.000 1.018 -44 N CA 0.830 53.944 53.050 0.108 0.000 0.876 -44 N CB -0.081 38.459 38.487 0.089 0.000 0.972 -44 N HN 0.528 nan 8.380 nan 0.000 0.434 -43 L N 0.418 121.721 121.223 0.134 0.000 2.667 -43 L HA 0.260 4.600 4.340 -0.000 0.000 0.232 -43 L C 0.601 177.609 176.870 0.231 0.000 1.138 -43 L CA 0.272 55.208 54.840 0.159 0.000 0.921 -43 L CB 0.360 42.504 42.059 0.142 0.000 1.180 -43 L HN -0.088 nan 8.230 nan 0.000 0.487 -42 S N -0.949 114.881 115.700 0.216 0.000 3.672 -42 S HA -0.192 4.278 4.470 -0.000 0.000 0.319 -42 S C 0.584 175.439 174.600 0.425 0.000 1.151 -42 S CA 0.938 59.299 58.200 0.267 0.000 0.911 -42 S CB -1.543 61.719 63.200 0.104 0.000 0.939 -42 S HN 0.488 nan 8.310 nan 0.000 0.524 -41 S N -0.048 115.843 115.700 0.319 0.000 2.438 -41 S HA 0.604 5.074 4.470 -0.000 0.000 0.316 -41 S C 0.646 175.358 174.600 0.186 0.000 1.084 -41 S CA -0.724 57.637 58.200 0.269 0.000 1.107 -41 S CB 0.362 63.667 63.200 0.176 0.000 0.981 -41 S HN 0.327 nan 8.310 nan 0.000 0.466 -40 F N 4.763 124.685 119.950 -0.047 0.000 2.126 -40 F HA -0.091 4.436 4.527 -0.000 0.000 0.299 -40 F C 2.243 178.053 175.800 0.017 0.000 1.096 -40 F CA 2.259 60.118 58.000 -0.236 0.000 1.255 -40 F CB -0.808 37.995 39.000 -0.328 0.000 0.997 -40 F HN 0.619 nan 8.300 nan 0.000 0.479 -39 T N -0.347 114.219 114.554 0.019 0.000 2.652 -39 T HA -0.281 4.069 4.350 -0.000 0.000 0.267 -39 T C 1.543 176.197 174.700 -0.076 0.000 1.039 -39 T CA 1.958 64.033 62.100 -0.041 0.000 1.153 -39 T CB -0.606 68.294 68.868 0.053 0.000 0.863 -39 T HN 0.358 nan 8.240 nan 0.000 0.428 -38 D N -0.488 119.914 120.400 0.004 0.000 2.221 -38 D HA -0.131 4.509 4.640 -0.000 0.000 0.204 -38 D C 1.697 178.014 176.300 0.028 0.000 0.982 -38 D CA 0.767 54.781 54.000 0.023 0.000 0.857 -38 D CB -0.162 40.684 40.800 0.075 0.000 0.934 -38 D HN 0.513 nan 8.370 nan 0.000 0.475 -37 Y N 0.708 120.932 120.300 -0.127 0.000 2.153 -37 Y HA -0.055 4.495 4.550 -0.000 0.000 0.289 -37 Y C 1.885 177.722 175.900 -0.105 0.000 1.127 -37 Y CA 1.394 59.427 58.100 -0.112 0.000 1.131 -37 Y CB -0.528 37.757 38.460 -0.290 0.000 0.995 -37 Y HN -0.020 nan 8.280 nan 0.000 0.505 -36 L N 0.124 121.066 121.223 -0.469 0.000 2.042 -36 L HA -0.253 4.087 4.340 -0.000 0.000 0.210 -36 L C 2.591 179.285 176.870 -0.294 0.000 1.076 -36 L CA 1.796 56.359 54.840 -0.460 0.000 0.749 -36 L CB -0.667 41.180 42.059 -0.353 0.000 0.893 -36 L HN 0.118 nan 8.230 nan 0.000 0.432 -35 R N 0.815 121.198 120.500 -0.195 0.000 2.211 -35 R HA -0.147 4.193 4.340 -0.000 0.000 0.240 -35 R C 1.531 177.736 176.300 -0.158 0.000 1.144 -35 R CA 1.537 57.556 56.100 -0.134 0.000 0.992 -35 R CB -0.452 29.801 30.300 -0.078 0.000 0.869 -35 R HN 0.367 nan 8.270 nan 0.000 0.462 -34 G N -2.953 105.723 108.800 -0.206 0.000 3.695 -34 G HA2 0.091 4.051 3.960 -0.000 0.000 0.277 -34 G HA3 0.091 4.051 3.960 -0.000 0.000 0.277 -34 G C 0.263 174.778 174.900 -0.642 0.000 1.001 -34 G CA -0.246 44.667 45.100 -0.311 0.000 0.837 -34 G HN 0.389 nan 8.290 nan 0.000 0.492 -33 H N -0.915 117.916 119.070 -0.399 0.000 3.899 -33 H HA 0.341 4.897 4.556 -0.000 0.000 0.260 -33 H C 0.706 175.831 175.328 -0.338 0.000 1.122 -33 H CA 0.613 56.410 56.048 -0.419 0.000 1.165 -33 H CB 1.695 30.995 29.762 -0.769 0.000 1.503 -33 H HN 0.296 nan 8.280 nan 0.000 0.671 -32 A N 1.385 124.058 122.820 -0.246 0.000 3.455 -32 A HA 0.346 4.666 4.320 -0.000 0.000 0.225 -32 A C -2.316 175.182 177.584 -0.143 0.000 1.052 -32 A CA -0.709 51.230 52.037 -0.163 0.000 1.005 -32 A CB 0.267 19.179 19.000 -0.146 0.000 1.318 -32 A HN -0.102 nan 8.150 nan 0.000 0.639 -31 P HA -0.262 nan 4.420 nan 0.000 0.217 -31 P C 1.616 178.873 177.300 -0.072 0.000 1.148 -31 P CA 1.868 64.907 63.100 -0.102 0.000 0.834 -31 P CB 0.235 31.880 31.700 -0.092 0.000 0.783 -30 E N 0.239 120.403 120.200 -0.060 0.000 2.171 -30 E HA -0.187 4.163 4.350 -0.000 0.000 0.197 -30 E C 1.772 178.355 176.600 -0.030 0.000 0.997 -30 E CA 1.256 57.633 56.400 -0.039 0.000 0.810 -30 E CB -1.404 28.278 29.700 -0.030 0.000 0.738 -30 E HN 0.334 nan 8.360 nan 0.000 0.467 -29 L N 0.549 121.751 121.223 -0.036 0.000 2.478 -29 L HA 0.115 4.455 4.340 -0.000 0.000 0.223 -29 L C 1.373 178.234 176.870 -0.015 0.000 1.140 -29 L CA 0.038 54.868 54.840 -0.016 0.000 0.842 -29 L CB -0.232 41.822 42.059 -0.009 0.000 0.953 -29 L HN 0.010 nan 8.230 nan 0.000 0.452 -28 L N 0.036 121.239 121.223 -0.033 0.000 2.418 -28 L HA 0.123 4.463 4.340 -0.000 0.000 0.265 -28 L C -1.181 175.677 176.870 -0.019 0.000 1.143 -28 L CA -1.540 53.283 54.840 -0.028 0.000 0.809 -28 L CB 0.411 42.444 42.059 -0.043 0.000 1.124 -28 L HN -0.201 nan 8.230 nan 0.000 0.456 -27 P HA -0.127 nan 4.420 nan 0.000 0.216 -27 P C 0.954 178.244 177.300 -0.017 0.000 1.153 -27 P CA 1.021 64.113 63.100 -0.014 0.000 0.844 -27 P CB 0.188 31.877 31.700 -0.018 0.000 0.787 -26 E N -0.260 119.927 120.200 -0.021 0.000 2.169 -26 E HA -0.204 4.146 4.350 -0.000 0.000 0.202 -26 E C 0.026 176.613 176.600 -0.021 0.000 1.016 -26 E CA 1.133 57.521 56.400 -0.021 0.000 0.817 -26 E CB -0.921 28.764 29.700 -0.025 0.000 0.736 -26 E HN 0.431 nan 8.360 nan 0.000 0.462 -25 N N 0.809 119.496 118.700 -0.023 0.000 2.485 -25 N HA 0.330 5.070 4.740 -0.000 0.000 0.243 -25 N C -0.483 175.017 175.510 -0.017 0.000 0.987 -25 N CA -0.208 52.829 53.050 -0.022 0.000 0.940 -25 N CB 1.250 39.720 38.487 -0.029 0.000 1.122 -25 N HN 0.055 nan 8.380 nan 0.000 0.509 -5 L N -1.209 120.056 121.223 0.071 0.000 2.693 -5 L HA 0.786 5.126 4.340 -0.000 0.000 0.235 -5 L C 0.661 177.555 176.870 0.039 0.000 1.127 -5 L CA 0.483 55.349 54.840 0.044 0.000 0.914 -5 L CB 0.395 42.473 42.059 0.032 0.000 1.193 -5 L HN 1.036 nan 8.230 nan 0.000 0.502 -4 A N -0.080 122.774 122.820 0.057 0.000 2.604 -4 A HA 0.776 5.096 4.320 -0.000 0.000 0.295 -4 A C -2.930 174.665 177.584 0.018 0.000 1.067 -4 A CA -1.219 50.838 52.037 0.033 0.000 0.683 -4 A CB 0.808 19.831 19.000 0.039 0.000 1.281 -4 A HN -0.055 nan 8.150 nan 0.000 0.407 -3 P HA 0.332 nan 4.420 nan 0.000 0.265 -3 P C -1.016 176.207 177.300 -0.128 0.000 1.187 -3 P CA 0.763 63.760 63.100 -0.172 0.000 0.766 -3 P CB 0.151 31.791 31.700 -0.099 0.000 0.820 -2 H N -0.350 118.731 119.070 0.019 0.000 2.690 -2 H HA 0.659 5.215 4.556 -0.000 0.000 0.368 -2 H C 0.837 176.181 175.328 0.027 0.000 1.150 -2 H CA -1.243 54.819 56.048 0.022 0.000 1.174 -2 H CB 0.098 29.871 29.762 0.019 0.000 1.684 -2 H HN 0.504 nan 8.280 nan 0.000 0.538 2 T N 1.533 116.123 114.554 0.060 0.000 2.884 2 T HA 0.616 4.966 4.350 -0.000 0.000 0.298 2 T C -0.143 174.592 174.700 0.059 0.000 0.998 2 T CA -0.211 61.924 62.100 0.059 0.000 1.124 2 T CB -0.256 68.647 68.868 0.059 0.000 0.931 2 T HN 0.538 nan 8.240 nan 0.000 0.531 3 I N 2.664 123.271 120.570 0.062 0.000 2.569 3 I HA 0.451 4.621 4.170 -0.000 0.000 0.290 3 I C -0.692 175.470 176.117 0.075 0.000 1.088 3 I CA -1.097 60.248 61.300 0.076 0.000 1.047 3 I CB 2.216 40.272 38.000 0.094 0.000 1.237 3 I HN 0.284 nan 8.210 nan 0.000 0.421 4 V N 4.128 124.094 119.914 0.088 0.000 2.628 4 V HA 0.848 4.968 4.120 -0.000 0.000 0.306 4 V C -0.078 176.093 176.094 0.128 0.000 1.045 4 V CA -0.605 61.755 62.300 0.099 0.000 0.905 4 V CB 1.768 33.648 31.823 0.094 0.000 0.997 4 V HN 0.823 nan 8.190 nan 0.000 0.436 5 A N 4.526 127.436 122.820 0.150 0.000 2.359 5 A HA 0.928 5.248 4.320 -0.000 0.000 0.303 5 A C -1.406 176.281 177.584 0.172 0.000 1.066 5 A CA -0.391 51.746 52.037 0.166 0.000 0.730 5 A CB 1.102 20.205 19.000 0.171 0.000 1.211 5 A HN 0.650 nan 8.150 nan 0.000 0.439 6 L N 0.863 122.209 121.223 0.206 0.000 2.370 6 L HA 0.680 5.020 4.340 -0.000 0.000 0.266 6 L C 0.465 177.533 176.870 0.331 0.000 1.002 6 L CA -0.124 54.868 54.840 0.255 0.000 0.818 6 L CB 2.362 44.626 42.059 0.342 0.000 1.325 6 L HN 0.651 nan 8.230 nan 0.000 0.418 7 T N 1.614 116.366 114.554 0.331 0.000 2.867 7 T HA 0.730 5.080 4.350 -0.000 0.000 0.282 7 T C -1.240 173.705 174.700 0.407 0.000 1.000 7 T CA -0.109 62.137 62.100 0.243 0.000 1.042 7 T CB 0.555 69.508 68.868 0.141 0.000 0.973 7 T HN 0.499 nan 8.240 nan 0.000 0.465 8 Y N 1.049 121.441 120.300 0.154 0.000 2.725 8 Y HA 0.597 5.147 4.550 -0.000 0.000 0.333 8 Y C 0.886 176.831 175.900 0.075 0.000 1.242 8 Y CA -1.410 56.759 58.100 0.115 0.000 1.059 8 Y CB 0.377 38.902 38.460 0.109 0.000 1.306 8 Y HN 0.406 nan 8.280 nan 0.000 0.454 9 K N 0.997 121.534 120.400 0.228 0.000 1.987 9 K HA -0.187 4.133 4.320 -0.000 0.000 0.232 9 K C 1.842 178.456 176.600 0.022 0.000 1.034 9 K CA 3.019 59.379 56.287 0.122 0.000 1.013 9 K CB -1.196 31.409 32.500 0.176 0.000 0.736 9 K HN 1.053 nan 8.250 nan 0.000 0.446 10 G N -1.588 107.277 108.800 0.109 0.000 2.701 10 G HA2 0.013 3.973 3.960 -0.000 0.000 0.215 10 G HA3 0.013 3.973 3.960 -0.000 0.000 0.215 10 G C 1.025 175.883 174.900 -0.069 0.000 1.297 10 G CA 1.281 46.427 45.100 0.075 0.000 0.807 10 G HN 0.678 nan 8.290 nan 0.000 0.608 11 G N -1.622 106.893 108.800 -0.475 0.000 3.366 11 G HA2 0.571 4.531 3.960 -0.000 0.000 0.179 11 G HA3 0.571 4.531 3.960 -0.000 0.000 0.179 11 G C -0.838 173.610 174.900 -0.752 0.000 1.143 11 G CA 0.578 45.477 45.100 -0.335 0.000 0.810 11 G HN 1.173 nan 8.290 nan 0.000 0.697 12 V N -1.418 118.329 119.914 -0.278 0.000 3.160 12 V HA 0.910 5.030 4.120 -0.000 0.000 0.310 12 V C -0.844 175.419 176.094 0.283 0.000 1.181 12 V CA -0.916 61.378 62.300 -0.011 0.000 1.047 12 V CB 1.275 33.115 31.823 0.029 0.000 1.068 12 V HN 1.364 nan 8.190 nan 0.000 0.441 13 L N -0.338 121.084 121.223 0.331 0.000 2.469 13 L HA 0.882 5.222 4.340 -0.000 0.000 0.256 13 L C -1.401 175.590 176.870 0.200 0.000 1.006 13 L CA -0.727 54.279 54.840 0.276 0.000 0.832 13 L CB 2.075 44.310 42.059 0.294 0.000 1.421 13 L HN 0.709 nan 8.230 nan 0.000 0.410 14 L N 1.478 122.796 121.223 0.158 0.000 2.408 14 L HA 0.967 5.307 4.340 -0.000 0.000 0.268 14 L C -0.699 176.240 176.870 0.116 0.000 0.986 14 L CA -0.768 54.156 54.840 0.140 0.000 0.820 14 L CB 2.083 44.226 42.059 0.140 0.000 1.303 14 L HN 1.048 nan 8.230 nan 0.000 0.411 15 A N 2.172 125.057 122.820 0.109 0.000 2.374 15 A HA 0.884 5.204 4.320 -0.000 0.000 0.305 15 A C -0.511 177.121 177.584 0.081 0.000 1.053 15 A CA -0.325 51.766 52.037 0.090 0.000 0.726 15 A CB 1.820 20.873 19.000 0.087 0.000 1.229 15 A HN 0.735 nan 8.150 nan 0.000 0.431 16 G N 0.629 109.469 108.800 0.068 0.000 2.519 16 G HA2 0.534 4.494 3.960 -0.000 0.000 0.307 16 G HA3 0.534 4.494 3.960 -0.000 0.000 0.307 16 G C -1.003 173.920 174.900 0.039 0.000 1.266 16 G CA -0.392 44.743 45.100 0.058 0.000 0.970 16 G HN 0.647 nan 8.290 nan 0.000 0.481 17 D N -0.906 119.512 120.400 0.030 0.000 2.380 17 D HA 0.285 4.925 4.640 -0.000 0.000 0.254 17 D C 1.040 177.343 176.300 0.004 0.000 1.288 17 D CA -0.366 53.637 54.000 0.006 0.000 1.008 17 D CB 0.788 41.589 40.800 0.002 0.000 1.099 17 D HN 0.240 nan 8.370 nan 0.000 0.537 18 R N 0.100 120.591 120.500 -0.015 0.000 2.531 18 R HA 0.133 4.473 4.340 -0.000 0.000 0.316 18 R C 0.081 176.369 176.300 -0.020 0.000 0.955 18 R CA -0.423 55.668 56.100 -0.016 0.000 1.120 18 R CB 0.168 30.453 30.300 -0.026 0.000 1.361 18 R HN 0.132 nan 8.270 nan 0.000 0.534 19 R N 2.016 122.504 120.500 -0.021 0.000 2.216 19 R HA 0.401 4.741 4.340 -0.000 0.000 0.332 19 R C -1.021 175.269 176.300 -0.017 0.000 1.056 19 R CA 0.092 56.178 56.100 -0.024 0.000 0.901 19 R CB 0.707 30.991 30.300 -0.027 0.000 1.039 19 R HN 0.102 nan 8.270 nan 0.000 0.456 20 A N 3.715 126.515 122.820 -0.034 0.000 2.287 20 A HA 0.495 4.815 4.320 -0.000 0.000 0.317 20 A C -0.506 177.012 177.584 -0.110 0.000 1.220 20 A CA -0.499 51.503 52.037 -0.058 0.000 0.835 20 A CB 1.220 20.193 19.000 -0.046 0.000 1.180 20 A HN 0.763 nan 8.150 nan 0.000 0.500 21 T N 0.960 115.395 114.554 -0.198 0.000 2.885 21 T HA 0.611 4.961 4.350 -0.000 0.000 0.285 21 T C -0.708 173.673 174.700 -0.532 0.000 1.019 21 T CA -0.433 61.519 62.100 -0.246 0.000 1.010 21 T CB 1.390 70.199 68.868 -0.098 0.000 1.022 21 T HN 0.687 nan 8.240 nan 0.000 0.466 22 Q N 2.568 122.204 119.800 -0.274 0.000 2.533 22 Q HA 0.501 4.841 4.340 -0.000 0.000 0.251 22 Q C 0.363 176.347 176.000 -0.028 0.000 0.966 22 Q CA 0.124 55.809 55.803 -0.196 0.000 0.714 22 Q CB 0.444 29.113 28.738 -0.116 0.000 1.284 22 Q HN 1.360 nan 8.270 nan 0.000 0.478 23 G N 3.440 112.291 108.800 0.086 0.000 2.520 23 G HA2 -0.323 3.637 3.960 -0.000 0.000 0.248 23 G HA3 -0.323 3.637 3.960 -0.000 0.000 0.248 23 G C 0.210 175.148 174.900 0.065 0.000 1.161 23 G CA 0.201 45.350 45.100 0.082 0.000 0.946 23 G HN 0.735 nan 8.290 nan 0.000 0.565 24 N N 0.938 119.659 118.700 0.035 0.000 2.236 24 N HA 0.160 4.900 4.740 -0.000 0.000 0.196 24 N C 0.913 176.426 175.510 0.006 0.000 1.114 24 N CA 0.145 53.210 53.050 0.026 0.000 0.859 24 N CB 0.226 38.725 38.487 0.020 0.000 0.982 24 N HN 0.638 nan 8.380 nan 0.000 0.493 25 L N 1.244 122.464 121.223 -0.005 0.000 2.399 25 L HA 0.422 4.762 4.340 -0.000 0.000 0.266 25 L C 0.421 177.269 176.870 -0.037 0.000 1.114 25 L CA -0.708 54.120 54.840 -0.019 0.000 0.804 25 L CB 1.344 43.391 42.059 -0.020 0.000 1.146 25 L HN -0.098 nan 8.230 nan 0.000 0.451 26 I N 1.566 122.116 120.570 -0.035 0.000 2.325 26 I HA 0.160 4.330 4.170 -0.000 0.000 0.291 26 I C 0.861 176.950 176.117 -0.046 0.000 1.019 26 I CA 0.039 61.313 61.300 -0.043 0.000 1.302 26 I CB 1.768 39.747 38.000 -0.035 0.000 1.401 26 I HN 0.788 nan 8.210 nan 0.000 0.485 27 A N 4.296 127.080 122.820 -0.060 0.000 1.997 27 A HA 0.195 4.515 4.320 -0.000 0.000 0.212 27 A C 0.918 178.478 177.584 -0.039 0.000 1.178 27 A CA 0.436 52.441 52.037 -0.054 0.000 0.698 27 A CB 0.330 19.285 19.000 -0.075 0.000 0.842 27 A HN 0.594 nan 8.150 nan 0.000 0.458 28 S N -2.159 113.517 115.700 -0.040 0.000 2.537 28 S HA 0.622 5.092 4.470 -0.000 0.000 0.270 28 S C -0.447 174.135 174.600 -0.030 0.000 1.142 28 S CA -0.625 57.558 58.200 -0.028 0.000 0.870 28 S CB 1.486 64.674 63.200 -0.020 0.000 1.112 28 S HN 0.288 nan 8.310 nan 0.000 0.466 29 R N 0.867 121.350 120.500 -0.028 0.000 2.572 29 R HA 0.263 4.603 4.340 -0.000 0.000 0.370 29 R C -0.752 175.530 176.300 -0.031 0.000 1.005 29 R CA 0.251 56.330 56.100 -0.035 0.000 1.146 29 R CB 0.345 30.619 30.300 -0.043 0.000 1.390 29 R HN 0.672 nan 8.270 nan 0.000 0.553 30 D N -1.024 119.364 120.400 -0.020 0.000 2.837 30 D HA 0.046 4.686 4.640 -0.000 0.000 0.340 30 D C -0.484 175.809 176.300 -0.013 0.000 1.451 30 D CA -0.306 53.685 54.000 -0.015 0.000 0.798 30 D CB 0.011 40.804 40.800 -0.011 0.000 1.169 30 D HN -0.215 nan 8.370 nan 0.000 0.449 31 V N 0.770 120.679 119.914 -0.009 0.000 2.508 31 V HA 0.113 4.233 4.120 -0.000 0.000 0.281 31 V C 0.548 176.635 176.094 -0.012 0.000 1.041 31 V CA -0.134 62.167 62.300 0.001 0.000 1.016 31 V CB 1.053 32.885 31.823 0.015 0.000 0.984 31 V HN 0.202 nan 8.190 nan 0.000 0.478 32 E N 3.582 123.758 120.200 -0.039 0.000 2.044 32 E HA 0.487 4.837 4.350 -0.000 0.000 0.282 32 E C 0.635 177.151 176.600 -0.141 0.000 1.031 32 E CA 0.035 56.361 56.400 -0.125 0.000 0.824 32 E CB 1.064 30.629 29.700 -0.225 0.000 1.076 32 E HN 0.813 nan 8.360 nan 0.000 0.395 33 A N 3.973 126.764 122.820 -0.048 0.000 2.267 33 A HA 0.123 4.443 4.320 -0.000 0.000 0.213 33 A C 0.320 177.968 177.584 0.107 0.000 1.192 33 A CA 0.008 52.090 52.037 0.074 0.000 0.851 33 A CB 0.274 19.331 19.000 0.095 0.000 0.881 33 A HN 0.377 nan 8.150 nan 0.000 0.494 34 V N -2.365 117.523 119.914 -0.043 0.000 2.435 34 V HA 0.725 4.845 4.120 -0.000 0.000 0.290 34 V C -0.978 175.075 176.094 -0.068 0.000 1.030 34 V CA -1.017 61.318 62.300 0.059 0.000 0.881 34 V CB 0.256 32.121 31.823 0.071 0.000 0.983 34 V HN 0.241 nan 8.190 nan 0.000 0.445 35 Y N 1.729 122.110 120.300 0.135 0.000 2.499 35 Y HA 0.660 5.210 4.550 -0.000 0.000 0.347 35 Y C 0.033 175.993 175.900 0.100 0.000 0.987 35 Y CA -1.206 56.981 58.100 0.145 0.000 1.044 35 Y CB 2.348 40.890 38.460 0.137 0.000 1.245 35 Y HN 0.503 nan 8.280 nan 0.000 0.461 36 V N 2.241 122.286 119.914 0.219 0.000 2.389 36 V HA 0.079 4.199 4.120 -0.000 0.000 0.264 36 V C 0.820 176.997 176.094 0.138 0.000 1.049 36 V CA 0.186 62.544 62.300 0.096 0.000 0.932 36 V CB 0.414 32.229 31.823 -0.013 0.000 1.011 36 V HN 1.082 nan 8.190 nan 0.000 0.475 37 T N 0.675 115.313 114.554 0.139 0.000 3.014 37 T HA 0.062 4.412 4.350 -0.000 0.000 0.263 37 T C 0.384 175.057 174.700 -0.045 0.000 1.078 37 T CA 0.874 63.010 62.100 0.059 0.000 1.135 37 T CB -0.000 68.939 68.868 0.119 0.000 0.895 37 T HN 0.770 nan 8.240 nan 0.000 0.480 38 D N -1.093 119.307 120.400 -0.001 0.000 2.720 38 D HA 0.185 4.825 4.640 -0.000 0.000 0.239 38 D C 0.517 176.799 176.300 -0.031 0.000 1.218 38 D CA -0.429 53.556 54.000 -0.025 0.000 0.748 38 D CB 0.666 41.444 40.800 -0.037 0.000 1.387 38 D HN -0.131 nan 8.370 nan 0.000 0.438 39 E N 0.876 121.017 120.200 -0.099 0.000 2.276 39 E HA -0.291 4.059 4.350 -0.000 0.000 0.226 39 E C -0.082 176.229 176.600 -0.482 0.000 1.090 39 E CA 2.107 58.323 56.400 -0.308 0.000 0.930 39 E CB -0.229 29.266 29.700 -0.341 0.000 0.791 39 E HN 0.579 nan 8.360 nan 0.000 0.467 40 Y N -0.428 119.911 120.300 0.066 0.000 2.669 40 Y HA 0.380 4.930 4.550 -0.000 0.000 0.302 40 Y C -0.615 175.384 175.900 0.165 0.000 1.000 40 Y CA -0.006 58.153 58.100 0.098 0.000 1.222 40 Y CB 0.727 39.257 38.460 0.116 0.000 1.209 40 Y HN 0.087 nan 8.280 nan 0.000 0.571 41 S N -0.193 115.648 115.700 0.235 0.000 2.578 41 S HA 0.876 5.346 4.470 -0.000 0.000 0.285 41 S C -1.153 173.583 174.600 0.227 0.000 1.126 41 S CA -0.623 57.753 58.200 0.293 0.000 0.878 41 S CB 1.044 64.485 63.200 0.403 0.000 1.091 41 S HN 0.350 nan 8.310 nan 0.000 0.450 42 A N 1.156 124.128 122.820 0.253 0.000 2.532 42 A HA 1.089 5.409 4.320 -0.000 0.000 0.290 42 A C -0.495 177.256 177.584 0.278 0.000 1.143 42 A CA -0.610 51.565 52.037 0.229 0.000 0.728 42 A CB 1.254 20.342 19.000 0.146 0.000 1.317 42 A HN 2.404 nan 8.150 nan 0.000 0.414 43 A N -0.577 122.410 122.820 0.277 0.000 2.574 43 A HA 0.833 5.153 4.320 -0.000 0.000 0.297 43 A C -0.216 177.514 177.584 0.243 0.000 1.062 43 A CA 0.018 52.200 52.037 0.243 0.000 0.686 43 A CB 1.369 20.490 19.000 0.203 0.000 1.285 43 A HN 2.181 nan 8.150 nan 0.000 0.403 44 G N 0.006 108.924 108.800 0.196 0.000 2.448 44 G HA2 0.656 4.616 3.960 -0.000 0.000 0.324 44 G HA3 0.656 4.616 3.960 -0.000 0.000 0.324 44 G C -1.018 173.968 174.900 0.143 0.000 1.203 44 G CA -0.565 44.654 45.100 0.198 0.000 0.954 44 G HN 0.697 nan 8.290 nan 0.000 0.480 45 I N 0.992 121.647 120.570 0.142 0.000 2.499 45 I HA 0.538 4.708 4.170 -0.000 0.000 0.288 45 I C 0.119 176.287 176.117 0.085 0.000 1.048 45 I CA -0.879 60.467 61.300 0.077 0.000 1.062 45 I CB 2.243 40.258 38.000 0.024 0.000 1.238 45 I HN 0.599 nan 8.210 nan 0.000 0.426 46 A N 4.376 127.237 122.820 0.069 0.000 2.325 46 A HA 1.008 5.328 4.320 -0.000 0.000 0.333 46 A C 0.167 177.786 177.584 0.059 0.000 1.155 46 A CA 0.110 52.190 52.037 0.072 0.000 0.814 46 A CB 1.405 20.446 19.000 0.068 0.000 1.206 46 A HN 1.100 nan 8.150 nan 0.000 0.482 47 G N -0.422 108.426 108.800 0.079 0.000 2.270 47 G HA2 0.258 4.218 3.960 -0.000 0.000 0.268 47 G HA3 0.258 4.218 3.960 -0.000 0.000 0.268 47 G C -0.257 174.709 174.900 0.110 0.000 1.312 47 G CA -0.263 44.879 45.100 0.070 0.000 1.050 47 G HN 1.178 nan 8.290 nan 0.000 0.474 48 T N 2.031 116.638 114.554 0.090 0.000 2.738 48 T HA 0.375 4.725 4.350 -0.000 0.000 0.277 48 T C 1.891 176.636 174.700 0.075 0.000 0.981 48 T CA 1.308 63.468 62.100 0.101 0.000 1.211 48 T CB 0.676 69.582 68.868 0.064 0.000 0.932 48 T HN 1.689 nan 8.240 nan 0.000 0.522 49 A N 4.988 127.855 122.820 0.079 0.000 1.881 49 A HA -0.125 4.195 4.320 -0.000 0.000 0.219 49 A C 2.580 180.192 177.584 0.046 0.000 1.215 49 A CA 2.278 54.352 52.037 0.060 0.000 0.648 49 A CB -1.479 17.547 19.000 0.044 0.000 0.832 49 A HN 0.897 nan 8.150 nan 0.000 0.455 50 G N 0.083 108.905 108.800 0.037 0.000 2.553 50 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.218 50 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.218 50 G C 1.391 176.302 174.900 0.019 0.000 1.195 50 G CA 1.439 46.555 45.100 0.027 0.000 0.779 50 G HN 0.413 nan 8.290 nan 0.000 0.577 51 I N 2.093 122.674 120.570 0.018 0.000 2.163 51 I HA -0.177 3.993 4.170 -0.000 0.000 0.243 51 I C 3.323 179.437 176.117 -0.006 0.000 1.085 51 I CA 1.208 62.511 61.300 0.006 0.000 1.347 51 I CB -1.692 36.312 38.000 0.006 0.000 1.044 51 I HN 0.280 nan 8.210 nan 0.000 0.408 52 A N 1.523 124.345 122.820 0.004 0.000 1.873 52 A HA -0.222 4.098 4.320 -0.000 0.000 0.218 52 A C 2.430 179.989 177.584 -0.042 0.000 1.193 52 A CA 1.973 54.005 52.037 -0.008 0.000 0.629 52 A CB -0.984 18.035 19.000 0.031 0.000 0.826 52 A HN 0.397 nan 8.150 nan 0.000 0.447 53 I N -0.842 119.714 120.570 -0.022 0.000 2.091 53 I HA -0.325 3.845 4.170 -0.000 0.000 0.239 53 I C 2.652 178.713 176.117 -0.093 0.000 1.061 53 I CA 2.082 63.341 61.300 -0.068 0.000 1.317 53 I CB -0.519 37.486 38.000 0.009 0.000 1.031 53 I HN 0.552 nan 8.210 nan 0.000 0.401 54 E N 0.918 121.095 120.200 -0.038 0.000 2.070 54 E HA -0.300 4.050 4.350 -0.000 0.000 0.197 54 E C 2.244 178.827 176.600 -0.028 0.000 1.004 54 E CA 1.659 58.046 56.400 -0.022 0.000 0.805 54 E CB -0.108 29.590 29.700 -0.002 0.000 0.744 54 E HN 0.323 nan 8.360 nan 0.000 0.451 55 L N 0.400 121.599 121.223 -0.041 0.000 1.989 55 L HA -0.169 4.171 4.340 -0.000 0.000 0.211 55 L C 2.449 179.298 176.870 -0.034 0.000 1.071 55 L CA 1.640 56.454 54.840 -0.043 0.000 0.749 55 L CB -0.720 41.294 42.059 -0.075 0.000 0.890 55 L HN 0.120 nan 8.230 nan 0.000 0.431 56 V N -0.316 119.540 119.914 -0.098 0.000 2.343 56 V HA -0.322 3.798 4.120 -0.000 0.000 0.247 56 V C 2.869 178.944 176.094 -0.031 0.000 1.051 56 V CA 2.205 64.454 62.300 -0.086 0.000 1.036 56 V CB -0.376 31.251 31.823 -0.327 0.000 0.654 56 V HN 0.662 nan 8.190 nan 0.000 0.451 57 R N -0.628 119.810 120.500 -0.103 0.000 2.082 57 R HA -0.199 4.141 4.340 -0.000 0.000 0.234 57 R C 2.226 178.535 176.300 0.014 0.000 1.136 57 R CA 2.520 58.587 56.100 -0.055 0.000 0.935 57 R CB -0.693 29.579 30.300 -0.048 0.000 0.842 57 R HN 0.501 nan 8.270 nan 0.000 0.430 58 L N 0.126 121.384 121.223 0.059 0.000 2.013 58 L HA -0.180 4.160 4.340 -0.000 0.000 0.212 58 L C 2.090 179.052 176.870 0.155 0.000 1.073 58 L CA 1.785 56.699 54.840 0.123 0.000 0.753 58 L CB -0.724 41.415 42.059 0.133 0.000 0.890 58 L HN 0.286 nan 8.230 nan 0.000 0.432 59 F N 0.228 120.168 119.950 -0.017 0.000 2.126 59 F HA -0.246 4.281 4.527 -0.000 0.000 0.299 59 F C 2.234 178.031 175.800 -0.006 0.000 1.096 59 F CA 1.406 59.394 58.000 -0.020 0.000 1.255 59 F CB -0.956 38.010 39.000 -0.056 0.000 0.997 59 F HN 0.173 nan 8.300 nan 0.000 0.479 60 A N 0.170 122.923 122.820 -0.112 0.000 1.835 60 A HA -0.157 4.163 4.320 -0.000 0.000 0.215 60 A C 2.375 179.851 177.584 -0.180 0.000 1.199 60 A CA 2.414 54.322 52.037 -0.215 0.000 0.615 60 A CB -1.486 17.464 19.000 -0.083 0.000 0.838 60 A HN 0.249 nan 8.150 nan 0.000 0.444 61 V N 0.399 120.234 119.914 -0.131 0.000 2.317 61 V HA -0.312 3.808 4.120 -0.000 0.000 0.251 61 V C 2.630 178.656 176.094 -0.114 0.000 1.065 61 V CA 2.374 64.553 62.300 -0.201 0.000 1.049 61 V CB -0.871 30.724 31.823 -0.381 0.000 0.651 61 V HN 0.553 nan 8.190 nan 0.000 0.450 62 E N -0.021 120.171 120.200 -0.014 0.000 2.065 62 E HA -0.230 4.120 4.350 -0.000 0.000 0.201 62 E C 2.203 178.835 176.600 0.053 0.000 1.016 62 E CA 1.764 58.219 56.400 0.091 0.000 0.818 62 E CB -0.321 29.444 29.700 0.108 0.000 0.749 62 E HN 0.560 nan 8.360 nan 0.000 0.453 63 L N 0.268 121.417 121.223 -0.123 0.000 1.994 63 L HA -0.177 4.163 4.340 -0.000 0.000 0.208 63 L C 2.699 179.581 176.870 0.021 0.000 1.071 63 L CA 1.376 56.151 54.840 -0.109 0.000 0.745 63 L CB -0.545 41.331 42.059 -0.305 0.000 0.892 63 L HN 0.173 nan 8.230 nan 0.000 0.431 64 E N -0.646 119.538 120.200 -0.027 0.000 2.085 64 E HA -0.300 4.050 4.350 -0.000 0.000 0.194 64 E C 2.261 178.888 176.600 0.045 0.000 0.994 64 E CA 1.261 57.660 56.400 -0.002 0.000 0.801 64 E CB -0.075 29.597 29.700 -0.047 0.000 0.743 64 E HN 0.442 nan 8.360 nan 0.000 0.453 65 H N -0.644 118.403 119.070 -0.038 0.000 2.353 65 H HA -0.200 4.356 4.556 -0.000 0.000 0.300 65 H C 2.004 177.365 175.328 0.056 0.000 1.090 65 H CA 1.903 57.943 56.048 -0.015 0.000 1.327 65 H CB -0.305 29.453 29.762 -0.006 0.000 1.383 65 H HN 0.305 nan 8.280 nan 0.000 0.508 66 Y N 1.697 122.064 120.300 0.112 0.000 2.151 66 Y HA -0.237 4.313 4.550 -0.000 0.000 0.284 66 Y C 2.782 178.670 175.900 -0.020 0.000 1.166 66 Y CA 2.272 60.408 58.100 0.060 0.000 1.163 66 Y CB -0.277 38.225 38.460 0.070 0.000 0.974 66 Y HN 0.336 nan 8.280 nan 0.000 0.511 67 E N 0.089 120.338 120.200 0.081 0.000 2.015 67 E HA -0.232 4.118 4.350 -0.000 0.000 0.191 67 E C 2.094 178.625 176.600 -0.116 0.000 0.991 67 E CA 1.427 57.824 56.400 -0.006 0.000 0.802 67 E CB -0.118 29.612 29.700 0.050 0.000 0.759 67 E HN 0.448 nan 8.360 nan 0.000 0.447 68 K N 0.132 120.458 120.400 -0.123 0.000 2.286 68 K HA -0.160 4.160 4.320 -0.000 0.000 0.203 68 K C 2.021 178.488 176.600 -0.222 0.000 1.045 68 K CA 0.851 57.043 56.287 -0.158 0.000 0.935 68 K CB 0.038 32.439 32.500 -0.165 0.000 0.737 68 K HN 0.261 nan 8.250 nan 0.000 0.460 69 I N 0.875 121.261 120.570 -0.307 0.000 2.364 69 I HA -0.125 4.045 4.170 -0.000 0.000 0.241 69 I C 1.926 177.880 176.117 -0.273 0.000 1.082 69 I CA 1.123 62.239 61.300 -0.306 0.000 1.401 69 I CB -0.691 37.099 38.000 -0.350 0.000 1.126 69 I HN 0.098 nan 8.210 nan 0.000 0.429 70 E N 0.735 120.694 120.200 -0.401 0.000 2.427 70 E HA -0.005 4.345 4.350 -0.000 0.000 0.196 70 E C 1.652 178.132 176.600 -0.200 0.000 1.028 70 E CA 0.811 56.992 56.400 -0.363 0.000 0.864 70 E CB -0.081 29.219 29.700 -0.666 0.000 0.813 70 E HN 0.603 nan 8.360 nan 0.000 0.514 71 G N 0.521 109.224 108.800 -0.161 0.000 2.184 71 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.264 71 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.264 71 G C 0.364 175.240 174.900 -0.040 0.000 0.975 71 G CA 0.649 45.699 45.100 -0.084 0.000 0.642 71 G HN 0.195 nan 8.290 nan 0.000 0.536 72 V N 1.651 121.544 119.914 -0.036 0.000 2.962 72 V HA 0.724 4.844 4.120 -0.000 0.000 0.313 72 V C -1.982 174.192 176.094 0.132 0.000 1.099 72 V CA -1.317 61.011 62.300 0.047 0.000 0.971 72 V CB 2.667 34.529 31.823 0.065 0.000 1.028 72 V HN 0.132 nan 8.190 nan 0.000 0.430 73 P HA 0.420 nan 4.420 nan 0.000 0.280 73 P C -0.913 176.534 177.300 0.245 0.000 1.272 73 P CA -0.514 62.714 63.100 0.214 0.000 0.819 73 P CB 1.396 33.196 31.700 0.166 0.000 1.122 74 L N 0.271 121.589 121.223 0.159 0.000 2.418 74 L HA 0.216 4.556 4.340 -0.000 0.000 0.265 74 L C 1.146 178.049 176.870 0.055 0.000 1.143 74 L CA -0.231 54.607 54.840 -0.003 0.000 0.809 74 L CB 0.355 42.280 42.059 -0.224 0.000 1.124 74 L HN 0.377 nan 8.230 nan 0.000 0.456 75 T N 1.152 115.729 114.554 0.037 0.000 2.855 75 T HA -0.062 4.288 4.350 -0.000 0.000 0.314 75 T C 0.816 175.585 174.700 0.116 0.000 1.077 75 T CA -0.113 62.038 62.100 0.085 0.000 1.095 75 T CB 0.452 69.356 68.868 0.059 0.000 0.987 75 T HN 0.422 nan 8.240 nan 0.000 0.546 76 F N 1.741 121.713 119.950 0.038 0.000 2.095 76 F HA -0.132 4.395 4.527 -0.000 0.000 0.298 76 F C 1.788 177.621 175.800 0.056 0.000 1.104 76 F CA 1.843 59.879 58.000 0.061 0.000 1.232 76 F CB -0.543 38.486 39.000 0.049 0.000 0.987 76 F HN 0.620 nan 8.300 nan 0.000 0.475 77 D N -0.102 120.323 120.400 0.042 0.000 2.123 77 D HA -0.127 4.513 4.640 -0.000 0.000 0.196 77 D C 2.509 178.742 176.300 -0.111 0.000 0.992 77 D CA 1.535 55.495 54.000 -0.067 0.000 0.833 77 D CB -0.964 39.848 40.800 0.019 0.000 0.954 77 D HN 0.446 nan 8.370 nan 0.000 0.455 78 G N 0.709 109.466 108.800 -0.072 0.000 2.440 78 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.218 78 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.218 78 G C 1.472 176.313 174.900 -0.097 0.000 1.154 78 G CA 0.727 45.772 45.100 -0.091 0.000 0.767 78 G HN 0.230 nan 8.290 nan 0.000 0.552 79 K N 0.546 120.881 120.400 -0.108 0.000 2.097 79 K HA 0.033 4.353 4.320 -0.000 0.000 0.206 79 K C 2.928 179.540 176.600 0.019 0.000 1.049 79 K CA 1.003 57.279 56.287 -0.019 0.000 0.933 79 K CB -0.204 32.282 32.500 -0.024 0.000 0.717 79 K HN 0.283 nan 8.250 nan 0.000 0.442 80 A N 1.595 124.288 122.820 -0.212 0.000 1.930 80 A HA -0.185 4.135 4.320 -0.000 0.000 0.217 80 A C 1.873 179.459 177.584 0.004 0.000 1.175 80 A CA 1.505 53.464 52.037 -0.131 0.000 0.627 80 A CB -0.669 18.152 19.000 -0.299 0.000 0.815 80 A HN 0.406 nan 8.150 nan 0.000 0.443 81 N N -1.108 117.568 118.700 -0.039 0.000 2.309 81 N HA -0.144 4.596 4.740 -0.000 0.000 0.182 81 N C 1.938 177.452 175.510 0.006 0.000 1.018 81 N CA 0.438 53.479 53.050 -0.016 0.000 0.876 81 N CB -0.042 38.422 38.487 -0.038 0.000 0.972 81 N HN 0.280 nan 8.380 nan 0.000 0.434 82 R N 0.903 121.419 120.500 0.027 0.000 2.073 82 R HA -0.015 4.325 4.340 -0.000 0.000 0.229 82 R C 2.252 178.562 176.300 0.016 0.000 1.120 82 R CA 0.278 56.414 56.100 0.060 0.000 0.967 82 R CB -0.901 29.485 30.300 0.144 0.000 0.862 82 R HN 0.346 nan 8.270 nan 0.000 0.436 83 L N 0.651 121.828 121.223 -0.078 0.000 2.042 83 L HA -0.212 4.128 4.340 -0.000 0.000 0.210 83 L C 2.391 179.051 176.870 -0.349 0.000 1.076 83 L CA 1.515 56.081 54.840 -0.456 0.000 0.749 83 L CB -0.475 41.064 42.059 -0.866 0.000 0.893 83 L HN 0.167 nan 8.230 nan 0.000 0.432 84 A N -0.739 122.024 122.820 -0.096 0.000 1.851 84 A HA -0.242 4.078 4.320 -0.000 0.000 0.216 84 A C 2.371 179.929 177.584 -0.044 0.000 1.195 84 A CA 2.154 54.201 52.037 0.016 0.000 0.622 84 A CB -0.869 18.204 19.000 0.122 0.000 0.831 84 A HN 0.481 nan 8.150 nan 0.000 0.444 85 S N -0.407 115.276 115.700 -0.028 0.000 2.380 85 S HA -0.277 4.193 4.470 -0.000 0.000 0.229 85 S C 2.014 176.592 174.600 -0.037 0.000 1.043 85 S CA 2.087 60.275 58.200 -0.021 0.000 1.038 85 S CB -0.460 62.738 63.200 -0.003 0.000 0.872 85 S HN 0.567 nan 8.310 nan 0.000 0.456 86 M N 0.279 119.841 119.600 -0.063 0.000 2.123 86 M HA -0.063 4.417 4.480 -0.000 0.000 0.263 86 M C 2.222 178.465 176.300 -0.094 0.000 1.069 86 M CA 1.070 56.328 55.300 -0.070 0.000 1.133 86 M CB -0.503 32.051 32.600 -0.076 0.000 1.356 86 M HN 0.149 nan 8.290 nan 0.000 0.415 87 V N 0.367 120.190 119.914 -0.150 0.000 2.252 87 V HA -0.334 3.786 4.120 -0.000 0.000 0.249 87 V C 2.342 178.400 176.094 -0.060 0.000 1.056 87 V CA 2.160 64.382 62.300 -0.130 0.000 1.022 87 V CB -0.848 30.868 31.823 -0.179 0.000 0.641 87 V HN 0.492 nan 8.190 nan 0.000 0.445 88 R N 0.198 120.673 120.500 -0.042 0.000 2.185 88 R HA -0.187 4.153 4.340 -0.000 0.000 0.247 88 R C 2.149 178.436 176.300 -0.021 0.000 1.159 88 R CA 1.782 57.870 56.100 -0.019 0.000 0.988 88 R CB -0.605 29.688 30.300 -0.013 0.000 0.871 88 R HN 0.581 nan 8.270 nan 0.000 0.458 89 G N -0.354 108.429 108.800 -0.028 0.000 2.464 89 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.217 89 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.217 89 G C 1.159 176.046 174.900 -0.022 0.000 1.138 89 G CA 0.417 45.503 45.100 -0.024 0.000 0.793 89 G HN 0.368 nan 8.290 nan 0.000 0.539 90 N N 0.370 119.053 118.700 -0.027 0.000 2.461 90 N HA 0.058 4.798 4.740 -0.000 0.000 0.188 90 N C 1.925 177.426 175.510 -0.015 0.000 1.134 90 N CA -0.145 52.891 53.050 -0.022 0.000 0.878 90 N CB -0.185 38.285 38.487 -0.030 0.000 0.972 90 N HN 0.136 nan 8.380 nan 0.000 0.456 91 L N -0.198 121.018 121.223 -0.013 0.000 2.137 91 L HA -0.140 4.200 4.340 -0.000 0.000 0.213 91 L C 1.708 178.575 176.870 -0.006 0.000 1.085 91 L CA 1.997 56.833 54.840 -0.006 0.000 0.760 91 L CB -1.274 40.783 42.059 -0.003 0.000 0.893 91 L HN 0.352 nan 8.230 nan 0.000 0.434 92 G N -0.997 107.799 108.800 -0.008 0.000 2.404 92 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.215 92 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.215 92 G C 1.631 176.527 174.900 -0.006 0.000 1.174 92 G CA 0.720 45.815 45.100 -0.007 0.000 0.780 92 G HN 0.563 nan 8.290 nan 0.000 0.537 93 A N 0.860 123.677 122.820 -0.006 0.000 2.067 93 A HA 0.405 4.725 4.320 -0.000 0.000 0.219 93 A C 2.694 180.276 177.584 -0.003 0.000 1.158 93 A CA 1.870 53.905 52.037 -0.004 0.000 0.661 93 A CB -0.474 18.523 19.000 -0.004 0.000 0.801 93 A HN 0.651 nan 8.150 nan 0.000 0.452 94 A N -0.145 122.673 122.820 -0.005 0.000 1.873 94 A HA -0.081 4.239 4.320 -0.000 0.000 0.215 94 A C 2.135 179.717 177.584 -0.004 0.000 1.186 94 A CA 1.624 53.659 52.037 -0.004 0.000 0.616 94 A CB -0.527 18.472 19.000 -0.002 0.000 0.823 94 A HN 0.491 nan 8.150 nan 0.000 0.442 95 M N -0.840 118.758 119.600 -0.003 0.000 2.549 95 M HA -0.107 4.373 4.480 -0.000 0.000 0.260 95 M C 1.413 177.710 176.300 -0.004 0.000 1.076 95 M CA 0.944 56.242 55.300 -0.004 0.000 1.090 95 M CB -0.114 32.484 32.600 -0.003 0.000 1.418 95 M HN 0.447 nan 8.290 nan 0.000 0.486 96 Q N -0.558 119.239 119.800 -0.004 0.000 2.188 96 Q HA 0.192 4.532 4.340 -0.000 0.000 0.212 96 Q C 0.942 176.940 176.000 -0.002 0.000 0.846 96 Q CA 0.161 55.963 55.803 -0.002 0.000 0.989 96 Q CB 0.731 29.469 28.738 -0.001 0.000 1.114 96 Q HN 0.661 nan 8.270 nan 0.000 0.488 97 G N 0.431 109.228 108.800 -0.006 0.000 2.175 97 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.244 97 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.244 97 G C 0.143 175.039 174.900 -0.006 0.000 0.982 97 G CA -0.158 44.936 45.100 -0.010 0.000 0.641 97 G HN 0.278 nan 8.290 nan 0.000 0.527 98 L N 1.650 122.873 121.223 0.001 0.000 2.978 98 L HA 0.745 5.085 4.340 -0.000 0.000 0.239 98 L C 1.463 178.336 176.870 0.004 0.000 1.293 98 L CA -0.110 54.735 54.840 0.009 0.000 1.085 98 L CB -0.133 41.932 42.059 0.011 0.000 1.432 98 L HN 0.540 nan 8.230 nan 0.000 0.512 99 A N 0.212 123.030 122.820 -0.002 0.000 2.366 99 A HA 0.653 4.973 4.320 -0.000 0.000 0.249 99 A C -0.036 177.549 177.584 0.002 0.000 1.084 99 A CA -0.058 51.977 52.037 -0.003 0.000 0.794 99 A CB 0.556 19.553 19.000 -0.005 0.000 1.034 99 A HN 0.287 nan 8.150 nan 0.000 0.491 100 V N -1.208 118.705 119.914 -0.002 0.000 2.969 100 V HA 0.741 4.861 4.120 -0.000 0.000 0.304 100 V C -0.911 175.178 176.094 -0.009 0.000 1.192 100 V CA -0.739 61.560 62.300 -0.002 0.000 0.962 100 V CB 1.240 33.056 31.823 -0.012 0.000 1.045 100 V HN 0.801 nan 8.190 nan 0.000 0.428 101 V N 4.835 124.753 119.914 0.006 0.000 2.525 101 V HA 0.653 4.773 4.120 -0.000 0.000 0.299 101 V C -2.378 173.729 176.094 0.021 0.000 1.034 101 V CA -1.183 61.131 62.300 0.022 0.000 0.863 101 V CB 2.361 34.225 31.823 0.068 0.000 0.999 101 V HN 0.941 nan 8.190 nan 0.000 0.423 102 P HA 0.527 nan 4.420 nan 0.000 0.283 102 P C -1.343 176.049 177.300 0.154 0.000 1.278 102 P CA -0.699 62.381 63.100 -0.034 0.000 0.834 102 P CB 2.569 34.103 31.700 -0.276 0.000 1.150 103 L N 1.670 122.994 121.223 0.168 0.000 2.404 103 L HA 0.396 4.736 4.340 -0.000 0.000 0.272 103 L C -1.037 175.976 176.870 0.239 0.000 0.980 103 L CA -1.093 53.897 54.840 0.250 0.000 0.836 103 L CB 1.662 43.847 42.059 0.211 0.000 1.238 103 L HN 0.255 nan 8.230 nan 0.000 0.408 104 L N 6.403 127.811 121.223 0.309 0.000 2.307 104 L HA 0.713 5.053 4.340 -0.000 0.000 0.284 104 L C -0.623 176.465 176.870 0.363 0.000 1.023 104 L CA -0.278 54.751 54.840 0.315 0.000 0.810 104 L CB 1.835 44.089 42.059 0.324 0.000 1.231 104 L HN 0.350 nan 8.230 nan 0.000 0.423 105 V N 1.603 121.739 119.914 0.369 0.000 2.962 105 V HA 1.111 5.231 4.120 -0.000 0.000 0.313 105 V C -0.229 176.075 176.094 0.350 0.000 1.099 105 V CA -0.002 62.485 62.300 0.311 0.000 0.971 105 V CB 1.251 33.195 31.823 0.201 0.000 1.028 105 V HN 1.032 nan 8.190 nan 0.000 0.430 106 G N 0.736 109.581 108.800 0.075 0.000 2.601 106 G HA2 0.484 4.444 3.960 -0.000 0.000 0.291 106 G HA3 0.484 4.444 3.960 -0.000 0.000 0.291 106 G C -2.445 172.339 174.900 -0.194 0.000 1.456 106 G CA -0.722 44.398 45.100 0.034 0.000 0.804 106 G HN 1.130 nan 8.290 nan 0.000 0.499 107 Y N 1.570 121.808 120.300 -0.104 0.000 2.518 107 Y HA 0.408 4.958 4.550 -0.000 0.000 0.344 107 Y C 0.144 175.921 175.900 -0.206 0.000 0.982 107 Y CA -0.674 57.342 58.100 -0.141 0.000 1.234 107 Y CB 1.092 39.553 38.460 0.002 0.000 1.114 107 Y HN 0.436 nan 8.280 nan 0.000 0.515 108 D N 5.618 125.775 120.400 -0.404 0.000 2.346 108 D HA -0.022 4.618 4.640 -0.000 0.000 0.267 108 D C 0.738 176.937 176.300 -0.168 0.000 1.320 108 D CA 0.331 54.173 54.000 -0.263 0.000 0.951 108 D CB 0.659 41.278 40.800 -0.302 0.000 1.079 108 D HN 0.616 nan 8.370 nan 0.000 0.509 109 L N 3.010 124.200 121.223 -0.056 0.000 2.127 109 L HA -0.118 4.222 4.340 -0.000 0.000 0.211 109 L C 1.354 178.195 176.870 -0.047 0.000 1.089 109 L CA 1.407 56.209 54.840 -0.063 0.000 0.757 109 L CB -0.338 41.649 42.059 -0.121 0.000 0.899 109 L HN 0.432 nan 8.230 nan 0.000 0.434 110 D N -0.175 120.208 120.400 -0.029 0.000 2.538 110 D HA 0.240 4.880 4.640 -0.000 0.000 0.234 110 D C 0.545 176.820 176.300 -0.042 0.000 1.191 110 D CA 0.184 54.172 54.000 -0.019 0.000 0.828 110 D CB 0.145 40.951 40.800 0.011 0.000 0.981 110 D HN 0.206 nan 8.370 nan 0.000 0.490 111 A N 0.358 123.128 122.820 -0.083 0.000 2.294 111 A HA 0.326 4.646 4.320 -0.000 0.000 0.330 111 A C 0.874 178.406 177.584 -0.086 0.000 1.133 111 A CA -0.649 51.324 52.037 -0.107 0.000 0.836 111 A CB 1.563 20.447 19.000 -0.193 0.000 1.190 111 A HN -0.106 nan 8.150 nan 0.000 0.492 112 D N 0.087 120.441 120.400 -0.076 0.000 2.165 112 D HA -0.054 4.586 4.640 -0.000 0.000 0.213 112 D C -0.393 175.868 176.300 -0.065 0.000 0.983 112 D CA 0.688 54.655 54.000 -0.056 0.000 0.881 112 D CB -0.284 40.489 40.800 -0.044 0.000 1.028 112 D HN 0.544 nan 8.370 nan 0.000 0.457 113 D N 2.356 122.710 120.400 -0.077 0.000 2.357 113 D HA -0.028 4.612 4.640 -0.000 0.000 0.265 113 D C 0.983 177.215 176.300 -0.113 0.000 1.334 113 D CA 0.211 54.164 54.000 -0.078 0.000 0.984 113 D CB 0.723 41.477 40.800 -0.077 0.000 1.077 113 D HN 0.065 nan 8.370 nan 0.000 0.514 114 E N 0.652 120.805 120.200 -0.078 0.000 2.455 114 E HA -0.129 4.221 4.350 -0.000 0.000 0.202 114 E C 1.689 178.237 176.600 -0.087 0.000 1.045 114 E CA 0.475 56.831 56.400 -0.074 0.000 0.872 114 E CB 0.203 29.914 29.700 0.018 0.000 0.792 114 E HN 0.446 nan 8.360 nan 0.000 0.542 115 S N -0.319 115.332 115.700 -0.081 0.000 2.470 115 S HA 0.098 4.567 4.470 -0.000 0.000 0.222 115 S C 1.522 176.048 174.600 -0.123 0.000 1.024 115 S CA -0.147 58.013 58.200 -0.067 0.000 0.931 115 S CB 0.296 63.479 63.200 -0.028 0.000 0.791 115 S HN 0.017 nan 8.310 nan 0.000 0.513 116 R N 1.103 121.512 120.500 -0.151 0.000 2.507 116 R HA 0.497 4.837 4.340 -0.000 0.000 0.298 116 R C 1.529 177.670 176.300 -0.264 0.000 0.999 116 R CA 0.531 56.533 56.100 -0.164 0.000 1.082 116 R CB -0.773 29.462 30.300 -0.108 0.000 1.246 116 R HN 0.505 nan 8.270 nan 0.000 0.553 117 A N 0.941 123.513 122.820 -0.413 0.000 2.125 117 A HA 0.045 4.365 4.320 -0.000 0.000 0.219 117 A C 1.284 178.484 177.584 -0.639 0.000 1.156 117 A CA 1.022 52.671 52.037 -0.646 0.000 0.671 117 A CB -0.287 17.980 19.000 -1.220 0.000 0.794 117 A HN 0.263 nan 8.150 nan 0.000 0.459 118 G N -0.175 108.337 108.800 -0.480 0.000 2.403 118 G HA2 0.497 4.457 3.960 -0.000 0.000 0.259 118 G HA3 0.497 4.457 3.960 -0.000 0.000 0.259 118 G C -0.129 174.598 174.900 -0.288 0.000 1.244 118 G CA -0.505 44.387 45.100 -0.347 0.000 0.849 118 G HN 0.486 nan 8.290 nan 0.000 0.532 119 R N 0.843 121.155 120.500 -0.314 0.000 2.771 119 R HA 0.555 4.895 4.340 -0.000 0.000 0.274 119 R C -1.026 175.228 176.300 -0.076 0.000 0.987 119 R CA -0.819 55.135 56.100 -0.244 0.000 0.908 119 R CB 2.499 32.549 30.300 -0.416 0.000 1.213 119 R HN 0.424 nan 8.270 nan 0.000 0.468 120 I N 1.809 122.388 120.570 0.014 0.000 2.466 120 I HA 0.396 4.566 4.170 -0.000 0.000 0.289 120 I C -0.898 175.262 176.117 0.071 0.000 1.026 120 I CA -1.038 60.310 61.300 0.081 0.000 1.078 120 I CB 2.290 40.311 38.000 0.035 0.000 1.249 120 I HN 0.178 nan 8.210 nan 0.000 0.429 121 V N 4.907 124.895 119.914 0.124 0.000 2.487 121 V HA 0.451 4.571 4.120 -0.000 0.000 0.298 121 V C 0.057 176.111 176.094 -0.065 0.000 1.028 121 V CA -0.464 61.820 62.300 -0.026 0.000 0.860 121 V CB 2.074 33.864 31.823 -0.055 0.000 0.991 121 V HN 0.879 nan 8.190 nan 0.000 0.427 122 S N 4.367 119.967 115.700 -0.166 0.000 2.690 122 S HA 0.856 5.326 4.470 -0.000 0.000 0.291 122 S C -1.128 173.389 174.600 -0.138 0.000 1.138 122 S CA -0.591 57.604 58.200 -0.008 0.000 1.013 122 S CB 1.596 64.773 63.200 -0.038 0.000 1.053 122 S HN 0.455 nan 8.310 nan 0.000 0.539 123 Y N -0.766 119.628 120.300 0.156 0.000 2.634 123 Y HA 0.576 5.126 4.550 -0.000 0.000 0.340 123 Y C 0.053 176.054 175.900 0.169 0.000 1.058 123 Y CA -0.968 57.224 58.100 0.152 0.000 1.081 123 Y CB 1.329 39.809 38.460 0.035 0.000 1.295 123 Y HN 0.615 nan 8.280 nan 0.000 0.487 124 D N -0.702 119.910 120.400 0.352 0.000 2.549 124 D HA 0.368 5.008 4.640 -0.000 0.000 0.270 124 D C 0.680 177.068 176.300 0.148 0.000 1.181 124 D CA -0.137 54.003 54.000 0.232 0.000 1.070 124 D CB 1.748 42.680 40.800 0.220 0.000 1.154 124 D HN 0.320 nan 8.370 nan 0.000 0.602 125 V N -1.321 118.648 119.914 0.093 0.000 3.644 125 V HA 0.054 4.174 4.120 -0.000 0.000 0.267 125 V C 1.498 177.617 176.094 0.041 0.000 1.277 125 V CA 0.241 62.573 62.300 0.053 0.000 1.096 125 V CB -0.320 31.522 31.823 0.032 0.000 0.828 125 V HN 0.405 nan 8.190 nan 0.000 0.446 126 V N -1.797 118.150 119.914 0.055 0.000 3.647 126 V HA 0.731 4.851 4.120 -0.000 0.000 0.279 126 V C 1.518 177.633 176.094 0.034 0.000 1.314 126 V CA 0.711 63.033 62.300 0.036 0.000 1.125 126 V CB -0.634 31.210 31.823 0.037 0.000 0.907 126 V HN 0.983 nan 8.190 nan 0.000 0.434 127 G N -0.578 108.255 108.800 0.056 0.000 2.144 127 G HA2 -0.097 3.863 3.960 -0.000 0.000 0.218 127 G HA3 -0.097 3.863 3.960 -0.000 0.000 0.218 127 G C 0.496 175.429 174.900 0.056 0.000 0.988 127 G CA -0.143 44.990 45.100 0.056 0.000 0.659 127 G HN 1.345 nan 8.290 nan 0.000 0.522 128 G N -0.183 108.641 108.800 0.040 0.000 2.476 128 G HA2 0.695 4.655 3.960 -0.000 0.000 0.269 128 G HA3 0.695 4.655 3.960 -0.000 0.000 0.269 128 G C 0.173 174.919 174.900 -0.257 0.000 1.195 128 G CA -0.083 44.934 45.100 -0.139 0.000 0.843 128 G HN 0.995 nan 8.290 nan 0.000 0.545 129 R N -0.357 119.774 120.500 -0.616 0.000 2.750 129 R HA 0.667 5.007 4.340 -0.000 0.000 0.281 129 R C -1.848 173.871 176.300 -0.970 0.000 0.972 129 R CA -0.996 54.641 56.100 -0.771 0.000 0.912 129 R CB 1.630 31.556 30.300 -0.622 0.000 1.187 129 R HN 0.465 nan 8.270 nan 0.000 0.464 130 Y N -0.226 119.841 120.300 -0.387 0.000 2.457 130 Y HA 0.285 4.835 4.550 -0.000 0.000 0.343 130 Y C -0.188 175.563 175.900 -0.248 0.000 0.994 130 Y CA -1.197 56.748 58.100 -0.259 0.000 1.031 130 Y CB 2.200 40.525 38.460 -0.226 0.000 1.246 130 Y HN 0.459 nan 8.280 nan 0.000 0.449 131 E N 2.609 122.785 120.200 -0.040 0.000 2.259 131 E HA 0.090 4.440 4.350 -0.000 0.000 0.281 131 E C 0.169 176.714 176.600 -0.093 0.000 1.037 131 E CA 0.077 56.443 56.400 -0.056 0.000 0.854 131 E CB 1.292 30.970 29.700 -0.037 0.000 1.051 131 E HN 0.739 nan 8.360 nan 0.000 0.409 132 E N 2.829 122.946 120.200 -0.139 0.000 2.014 132 E HA -0.112 4.238 4.350 -0.000 0.000 0.190 132 E C 0.216 176.716 176.600 -0.167 0.000 0.980 132 E CA 0.667 56.934 56.400 -0.222 0.000 0.807 132 E CB -0.122 29.404 29.700 -0.290 0.000 0.770 132 E HN 0.610 nan 8.360 nan 0.000 0.451 133 R N -0.664 119.762 120.500 -0.122 0.000 3.251 133 R HA -0.206 4.134 4.340 -0.000 0.000 0.249 133 R C 0.227 176.464 176.300 -0.105 0.000 0.949 133 R CA 0.757 56.803 56.100 -0.090 0.000 0.645 133 R CB -2.601 27.661 30.300 -0.064 0.000 1.065 133 R HN 0.163 nan 8.270 nan 0.000 0.452 134 A N -0.534 122.186 122.820 -0.167 0.000 2.653 134 A HA 0.560 4.880 4.320 -0.000 0.000 0.248 134 A C 1.531 178.988 177.584 -0.211 0.000 1.211 134 A CA 0.783 52.693 52.037 -0.212 0.000 0.991 134 A CB 0.851 19.616 19.000 -0.392 0.000 1.252 134 A HN 1.465 nan 8.150 nan 0.000 0.593 135 G N -1.017 107.694 108.800 -0.148 0.000 2.299 135 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.237 135 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.237 135 G C 0.135 174.835 174.900 -0.334 0.000 1.027 135 G CA 0.802 45.847 45.100 -0.091 0.000 0.619 135 G HN 1.861 nan 8.290 nan 0.000 0.513 136 Y N -1.991 118.073 120.300 -0.394 0.000 2.670 136 Y HA 0.885 5.435 4.550 -0.000 0.000 0.334 136 Y C -0.643 175.250 175.900 -0.011 0.000 1.185 136 Y CA -1.157 56.778 58.100 -0.275 0.000 1.053 136 Y CB 1.016 39.190 38.460 -0.477 0.000 1.298 136 Y HN 0.577 nan 8.280 nan 0.000 0.459 137 H N 0.273 119.343 119.070 0.001 0.000 2.987 137 H HA 0.833 5.389 4.556 -0.000 0.000 0.316 137 H C -1.750 173.626 175.328 0.081 0.000 1.380 137 H CA -0.078 55.962 56.048 -0.014 0.000 1.160 137 H CB 1.879 31.601 29.762 -0.066 0.000 1.865 137 H HN 1.218 nan 8.280 nan 0.000 0.521 138 A N 0.934 123.508 122.820 -0.410 0.000 2.583 138 A HA 0.823 5.143 4.320 -0.000 0.000 0.289 138 A C -1.349 176.106 177.584 -0.214 0.000 1.151 138 A CA -0.055 51.876 52.037 -0.177 0.000 0.695 138 A CB 1.069 20.017 19.000 -0.086 0.000 1.290 138 A HN 1.217 nan 8.150 nan 0.000 0.419 139 V N -2.930 116.951 119.914 -0.054 0.000 3.120 139 V HA 0.971 5.091 4.120 -0.000 0.000 0.303 139 V C 0.059 176.162 176.094 0.015 0.000 1.238 139 V CA -0.029 62.264 62.300 -0.013 0.000 1.008 139 V CB 0.822 32.678 31.823 0.056 0.000 1.064 139 V HN 2.941 nan 8.190 nan 0.000 0.434 140 G N 1.973 110.783 108.800 0.016 0.000 2.555 140 G HA2 0.224 4.183 3.960 -0.000 0.000 0.686 140 G HA3 0.224 4.183 3.960 -0.000 0.000 0.686 140 G C 0.556 175.473 174.900 0.029 0.000 1.275 140 G CA 0.234 45.355 45.100 0.035 0.000 0.871 140 G HN 2.346 nan 8.290 nan 0.000 0.603 141 S N -0.768 114.961 115.700 0.049 0.000 2.381 141 S HA -0.113 4.357 4.470 -0.000 0.000 0.230 141 S C 2.485 177.143 174.600 0.096 0.000 1.052 141 S CA 2.501 60.738 58.200 0.061 0.000 1.068 141 S CB -0.683 62.570 63.200 0.088 0.000 0.918 141 S HN 2.267 nan 8.310 nan 0.000 0.448 142 G N 1.126 110.001 108.800 0.126 0.000 2.920 142 G HA2 0.077 4.037 3.960 -0.000 0.000 0.208 142 G HA3 0.077 4.037 3.960 -0.000 0.000 0.208 142 G C 1.466 176.445 174.900 0.132 0.000 1.159 142 G CA 0.748 45.980 45.100 0.220 0.000 0.784 142 G HN 0.749 nan 8.290 nan 0.000 0.535 143 S N 0.625 116.344 115.700 0.031 0.000 2.389 143 S HA -0.214 4.256 4.470 -0.000 0.000 0.231 143 S C 2.230 176.784 174.600 -0.078 0.000 1.052 143 S CA 1.198 59.378 58.200 -0.034 0.000 1.053 143 S CB -0.427 62.725 63.200 -0.080 0.000 0.886 143 S HN 0.152 nan 8.310 nan 0.000 0.456 144 L N 0.101 121.225 121.223 -0.165 0.000 1.989 144 L HA -0.053 4.287 4.340 -0.000 0.000 0.211 144 L C 2.475 179.186 176.870 -0.264 0.000 1.071 144 L CA 2.171 56.833 54.840 -0.296 0.000 0.749 144 L CB -1.231 40.513 42.059 -0.524 0.000 0.890 144 L HN 0.419 nan 8.230 nan 0.000 0.431 145 F N -0.181 119.770 119.950 0.002 0.000 2.084 145 F HA -0.132 4.395 4.527 -0.000 0.000 0.296 145 F C 2.667 178.473 175.800 0.009 0.000 1.111 145 F CA 1.017 59.022 58.000 0.008 0.000 1.224 145 F CB -0.965 38.041 39.000 0.011 0.000 0.991 145 F HN 0.130 nan 8.300 nan 0.000 0.471 146 A N 0.718 123.660 122.820 0.203 0.000 1.884 146 A HA -0.285 4.035 4.320 -0.000 0.000 0.219 146 A C 2.205 179.831 177.584 0.069 0.000 1.197 146 A CA 2.227 54.331 52.037 0.113 0.000 0.637 146 A CB -0.874 18.178 19.000 0.087 0.000 0.827 146 A HN 0.347 nan 8.150 nan 0.000 0.450 147 K N -0.393 120.045 120.400 0.063 0.000 2.074 147 K HA -0.132 4.188 4.320 -0.000 0.000 0.209 147 K C 2.331 178.994 176.600 0.105 0.000 1.048 147 K CA 1.623 57.989 56.287 0.131 0.000 0.926 147 K CB -0.307 32.253 32.500 0.099 0.000 0.713 147 K HN 0.444 nan 8.250 nan 0.000 0.444 148 S N 0.505 116.249 115.700 0.072 0.000 2.423 148 S HA -0.101 4.369 4.470 -0.000 0.000 0.231 148 S C 1.954 176.575 174.600 0.034 0.000 1.014 148 S CA 1.070 59.309 58.200 0.065 0.000 0.965 148 S CB -0.065 63.178 63.200 0.072 0.000 0.785 148 S HN 0.428 nan 8.310 nan 0.000 0.495 149 A N 1.377 124.213 122.820 0.027 0.000 1.898 149 A HA 0.083 4.403 4.320 -0.000 0.000 0.214 149 A C 1.886 179.421 177.584 -0.081 0.000 1.183 149 A CA 0.812 52.852 52.037 0.005 0.000 0.622 149 A CB -0.485 18.536 19.000 0.036 0.000 0.824 149 A HN 0.367 nan 8.150 nan 0.000 0.444 150 L N 0.300 121.404 121.223 -0.199 0.000 2.083 150 L HA -0.142 4.198 4.340 -0.000 0.000 0.209 150 L C 2.273 178.791 176.870 -0.588 0.000 1.083 150 L CA 2.053 56.601 54.840 -0.486 0.000 0.752 150 L CB -1.262 40.235 42.059 -0.936 0.000 0.899 150 L HN 0.503 nan 8.230 nan 0.000 0.433 151 K N -0.467 119.705 120.400 -0.381 0.000 2.218 151 K HA -0.201 4.119 4.320 -0.000 0.000 0.205 151 K C 1.872 178.469 176.600 -0.003 0.000 1.046 151 K CA 1.130 57.384 56.287 -0.056 0.000 0.933 151 K CB 0.300 32.862 32.500 0.103 0.000 0.728 151 K HN 0.207 nan 8.250 nan 0.000 0.454 152 K N 0.127 120.508 120.400 -0.031 0.000 2.240 152 K HA 0.050 4.370 4.320 -0.000 0.000 0.202 152 K C 2.039 178.640 176.600 0.002 0.000 1.053 152 K CA 0.843 57.133 56.287 0.004 0.000 0.973 152 K CB 0.025 32.529 32.500 0.008 0.000 0.924 152 K HN 0.308 nan 8.250 nan 0.000 0.477 153 I N -1.793 118.770 120.570 -0.012 0.000 3.578 153 I HA 0.094 4.264 4.170 -0.000 0.000 0.295 153 I C 0.398 176.524 176.117 0.016 0.000 1.280 153 I CA -0.289 61.010 61.300 -0.002 0.000 1.347 153 I CB -0.189 37.810 38.000 -0.002 0.000 1.051 153 I HN -0.133 nan 8.210 nan 0.000 0.460 154 Y N 3.514 123.742 120.300 -0.120 0.000 2.336 154 Y HA 0.465 5.015 4.550 -0.000 0.000 0.335 154 Y C 0.076 175.971 175.900 -0.009 0.000 1.046 154 Y CA -0.881 57.167 58.100 -0.087 0.000 1.198 154 Y CB 0.772 39.113 38.460 -0.199 0.000 1.182 154 Y HN 0.241 nan 8.280 nan 0.000 0.502 155 S N 6.948 122.241 115.700 -0.679 0.000 2.482 155 S HA 0.578 5.048 4.470 -0.000 0.000 0.303 155 S C -2.482 171.624 174.600 -0.822 0.000 1.091 155 S CA -1.448 56.436 58.200 -0.527 0.000 1.057 155 S CB 1.938 64.986 63.200 -0.254 0.000 1.031 155 S HN 0.554 nan 8.310 nan 0.000 0.485 156 P HA -0.078 nan 4.420 nan 0.000 0.250 156 P C -0.743 176.493 177.300 -0.107 0.000 1.363 156 P CA 0.327 63.311 63.100 -0.193 0.000 0.832 156 P CB -0.313 31.381 31.700 -0.011 0.000 1.074 157 D N -0.712 119.690 120.400 0.003 0.000 2.570 157 D HA 0.235 4.875 4.640 -0.000 0.000 0.243 157 D C 0.161 176.479 176.300 0.031 0.000 1.171 157 D CA 0.845 54.873 54.000 0.046 0.000 0.879 157 D CB -0.381 40.441 40.800 0.036 0.000 1.143 157 D HN 0.260 nan 8.370 nan 0.000 0.511 158 S N 0.969 116.724 115.700 0.092 0.000 2.661 158 S HA 0.399 4.869 4.470 -0.000 0.000 0.268 158 S C -1.049 173.598 174.600 0.078 0.000 1.162 158 S CA -1.324 56.903 58.200 0.045 0.000 0.817 158 S CB 0.918 64.094 63.200 -0.040 0.000 1.141 158 S HN 0.186 nan 8.310 nan 0.000 0.477 159 D N 1.170 121.569 120.400 -0.001 0.000 2.383 159 D HA 0.124 4.764 4.640 -0.000 0.000 0.233 159 D C 1.004 177.174 176.300 -0.217 0.000 1.233 159 D CA 0.246 54.220 54.000 -0.043 0.000 0.881 159 D CB 0.301 41.065 40.800 -0.060 0.000 1.212 159 D HN 0.722 nan 8.370 nan 0.000 0.467 160 E N 0.128 120.164 120.200 -0.273 0.000 2.299 160 E HA -0.146 4.204 4.350 -0.000 0.000 0.193 160 E C 1.142 177.516 176.600 -0.377 0.000 0.998 160 E CA 0.456 56.470 56.400 -0.643 0.000 0.851 160 E CB 0.262 29.810 29.700 -0.254 0.000 0.795 160 E HN 0.474 nan 8.360 nan 0.000 0.492 161 E N -0.501 119.584 120.200 -0.191 0.000 2.250 161 E HA -0.051 4.299 4.350 -0.000 0.000 0.192 161 E C 1.497 178.036 176.600 -0.101 0.000 0.986 161 E CA 0.709 57.039 56.400 -0.116 0.000 0.849 161 E CB 0.349 30.009 29.700 -0.067 0.000 0.797 161 E HN 0.162 nan 8.360 nan 0.000 0.482 162 T N 0.419 114.905 114.554 -0.114 0.000 2.812 162 T HA -0.054 4.296 4.350 -0.000 0.000 0.264 162 T C 1.869 176.526 174.700 -0.071 0.000 1.042 162 T CA 1.103 63.155 62.100 -0.080 0.000 1.140 162 T CB -0.079 68.743 68.868 -0.076 0.000 0.870 162 T HN 0.199 nan 8.240 nan 0.000 0.445 163 A N 1.224 123.971 122.820 -0.121 0.000 1.898 163 A HA 0.057 4.377 4.320 -0.000 0.000 0.216 163 A C 2.210 179.786 177.584 -0.013 0.000 1.181 163 A CA 1.074 53.090 52.037 -0.036 0.000 0.620 163 A CB -0.796 18.157 19.000 -0.079 0.000 0.819 163 A HN 0.400 nan 8.150 nan 0.000 0.442 164 L N -0.331 120.841 121.223 -0.086 0.000 2.191 164 L HA -0.075 4.265 4.340 -0.000 0.000 0.212 164 L C 2.402 179.279 176.870 0.013 0.000 1.103 164 L CA 2.043 56.868 54.840 -0.025 0.000 0.769 164 L CB -0.399 41.631 42.059 -0.050 0.000 0.908 164 L HN 0.458 nan 8.230 nan 0.000 0.438 165 R N -0.883 119.617 120.500 -0.000 0.000 2.075 165 R HA -0.062 4.278 4.340 -0.000 0.000 0.226 165 R C 2.211 178.536 176.300 0.041 0.000 1.114 165 R CA 1.101 57.213 56.100 0.020 0.000 0.972 165 R CB -0.309 29.990 30.300 -0.002 0.000 0.869 165 R HN 0.446 nan 8.270 nan 0.000 0.437 166 A N 0.965 123.810 122.820 0.041 0.000 1.908 166 A HA -0.135 4.185 4.320 -0.000 0.000 0.218 166 A C 2.330 179.961 177.584 0.078 0.000 1.181 166 A CA 1.781 53.855 52.037 0.061 0.000 0.627 166 A CB -0.801 18.256 19.000 0.094 0.000 0.818 166 A HN 0.537 nan 8.150 nan 0.000 0.445 167 A N 0.237 123.110 122.820 0.088 0.000 1.845 167 A HA -0.119 4.201 4.320 -0.000 0.000 0.215 167 A C 2.075 179.714 177.584 0.092 0.000 1.195 167 A CA 1.596 53.688 52.037 0.092 0.000 0.616 167 A CB -0.799 18.260 19.000 0.098 0.000 0.832 167 A HN 0.500 nan 8.150 nan 0.000 0.443 168 I N -0.334 120.294 120.570 0.096 0.000 2.399 168 I HA -0.293 3.877 4.170 -0.000 0.000 0.254 168 I C 2.513 178.737 176.117 0.179 0.000 1.146 168 I CA 1.890 63.264 61.300 0.123 0.000 1.412 168 I CB -0.385 37.694 38.000 0.133 0.000 1.076 168 I HN 0.605 nan 8.210 nan 0.000 0.432 169 E N 1.116 121.408 120.200 0.152 0.000 2.076 169 E HA -0.194 4.156 4.350 -0.000 0.000 0.190 169 E C 2.318 179.014 176.600 0.160 0.000 0.979 169 E CA 1.443 57.944 56.400 0.168 0.000 0.807 169 E CB 0.071 29.819 29.700 0.079 0.000 0.761 169 E HN 0.512 nan 8.360 nan 0.000 0.454 170 S N 0.741 116.504 115.700 0.105 0.000 2.399 170 S HA -0.142 4.328 4.470 -0.000 0.000 0.231 170 S C 2.064 176.722 174.600 0.097 0.000 1.022 170 S CA 0.889 59.141 58.200 0.087 0.000 0.983 170 S CB -0.551 62.682 63.200 0.056 0.000 0.803 170 S HN 0.319 nan 8.310 nan 0.000 0.480 171 L N -0.932 120.343 121.223 0.088 0.000 2.201 171 L HA -0.014 4.326 4.340 -0.000 0.000 0.212 171 L C 2.546 179.421 176.870 0.009 0.000 1.105 171 L CA 1.370 56.234 54.840 0.039 0.000 0.775 171 L CB -0.594 41.469 42.059 0.008 0.000 0.913 171 L HN 0.284 nan 8.230 nan 0.000 0.440 172 Y N 0.742 121.050 120.300 0.014 0.000 2.163 172 Y HA -0.258 4.292 4.550 -0.000 0.000 0.288 172 Y C 2.488 178.377 175.900 -0.018 0.000 1.136 172 Y CA 1.517 59.615 58.100 -0.003 0.000 1.147 172 Y CB 0.081 38.541 38.460 0.001 0.000 0.987 172 Y HN 0.223 nan 8.280 nan 0.000 0.509 173 D N -0.500 120.005 120.400 0.177 0.000 2.178 173 D HA -0.147 4.493 4.640 -0.000 0.000 0.202 173 D C 2.148 178.457 176.300 0.015 0.000 0.974 173 D CA 1.199 55.248 54.000 0.083 0.000 0.841 173 D CB -0.384 40.463 40.800 0.078 0.000 0.953 173 D HN 0.402 nan 8.370 nan 0.000 0.478 174 A N 1.274 124.123 122.820 0.047 0.000 1.898 174 A HA 0.004 4.324 4.320 -0.000 0.000 0.216 174 A C 2.336 179.878 177.584 -0.070 0.000 1.181 174 A CA 1.856 53.920 52.037 0.045 0.000 0.620 174 A CB -0.656 18.413 19.000 0.115 0.000 0.819 174 A HN 0.216 nan 8.150 nan 0.000 0.442 175 A N -0.137 122.651 122.820 -0.054 0.000 2.076 175 A HA -0.200 4.120 4.320 -0.000 0.000 0.220 175 A C 1.711 179.233 177.584 -0.103 0.000 1.160 175 A CA 1.829 53.816 52.037 -0.083 0.000 0.653 175 A CB -0.540 18.392 19.000 -0.114 0.000 0.801 175 A HN 0.494 nan 8.150 nan 0.000 0.455 176 D N 0.195 120.528 120.400 -0.111 0.000 2.117 176 D HA -0.109 4.531 4.640 -0.000 0.000 0.197 176 D C 0.826 176.986 176.300 -0.234 0.000 0.987 176 D CA 1.514 55.437 54.000 -0.129 0.000 0.829 176 D CB -0.155 40.583 40.800 -0.104 0.000 0.961 176 D HN 0.509 nan 8.370 nan 0.000 0.460 177 D N -0.431 119.694 120.400 -0.458 0.000 2.417 177 D HA -0.008 4.632 4.640 -0.000 0.000 0.207 177 D C -0.017 176.003 176.300 -0.467 0.000 1.075 177 D CA 0.025 53.644 54.000 -0.636 0.000 0.851 177 D CB 0.711 40.711 40.800 -1.333 0.000 0.976 177 D HN 0.082 nan 8.370 nan 0.000 0.505 178 D N 0.726 120.947 120.400 -0.299 0.000 2.414 178 D HA 0.055 4.695 4.640 -0.000 0.000 0.232 178 D C 1.207 177.496 176.300 -0.018 0.000 1.070 178 D CA -0.395 53.586 54.000 -0.031 0.000 0.839 178 D CB 1.425 42.302 40.800 0.128 0.000 1.079 178 D HN -0.168 nan 8.370 nan 0.000 0.521 179 S N 2.509 118.209 115.700 0.001 0.000 2.507 179 S HA -0.064 4.406 4.470 -0.000 0.000 0.235 179 S C 1.630 176.239 174.600 0.016 0.000 0.988 179 S CA 0.626 58.825 58.200 -0.001 0.000 0.944 179 S CB -0.033 63.170 63.200 0.005 0.000 0.762 179 S HN 0.403 nan 8.310 nan 0.000 0.526 180 A N 0.476 123.322 122.820 0.043 0.000 2.251 180 A HA 0.325 4.645 4.320 -0.000 0.000 0.209 180 A C 1.794 179.403 177.584 0.042 0.000 1.187 180 A CA 0.773 52.845 52.037 0.060 0.000 0.823 180 A CB -0.399 18.663 19.000 0.104 0.000 0.846 180 A HN 0.530 nan 8.150 nan 0.000 0.486 181 T N -1.252 113.315 114.554 0.021 0.000 3.610 181 T HA 0.444 4.794 4.350 -0.000 0.000 0.209 181 T C 1.158 175.833 174.700 -0.041 0.000 0.889 181 T CA 0.662 62.763 62.100 0.001 0.000 1.469 181 T CB -0.537 68.340 68.868 0.014 0.000 1.557 181 T HN 1.261 nan 8.240 nan 0.000 0.431 182 G N 1.918 110.678 108.800 -0.066 0.000 2.370 182 G HA2 -0.038 3.922 3.960 -0.000 0.000 0.295 182 G HA3 -0.038 3.922 3.960 -0.000 0.000 0.295 182 G C 0.648 175.456 174.900 -0.153 0.000 1.045 182 G CA 0.320 45.357 45.100 -0.104 0.000 1.199 182 G HN 0.742 nan 8.290 nan 0.000 0.513 183 G N 1.153 109.836 108.800 -0.196 0.000 2.434 183 G HA2 0.320 4.280 3.960 -0.000 0.000 0.150 183 G HA3 0.320 4.280 3.960 -0.000 0.000 0.150 183 G C -1.346 173.340 174.900 -0.357 0.000 1.744 183 G CA 0.331 45.285 45.100 -0.242 0.000 0.973 183 G HN 0.562 nan 8.290 nan 0.000 0.397 184 P HA 0.139 nan 4.420 nan 0.000 0.262 184 P C -0.854 176.140 177.300 -0.509 0.000 1.182 184 P CA 0.563 63.347 63.100 -0.526 0.000 0.761 184 P CB 0.657 32.020 31.700 -0.562 0.000 0.795 185 D N 3.812 123.976 120.400 -0.393 0.000 2.421 185 D HA 0.106 4.746 4.640 -0.000 0.000 0.254 185 D C 0.932 177.079 176.300 -0.256 0.000 1.238 185 D CA -0.331 53.519 54.000 -0.249 0.000 0.919 185 D CB 0.910 41.579 40.800 -0.217 0.000 1.152 185 D HN 0.143 nan 8.370 nan 0.000 0.552 186 L N 1.902 123.085 121.223 -0.068 0.000 2.083 186 L HA -0.139 4.201 4.340 -0.000 0.000 0.209 186 L C 2.262 179.129 176.870 -0.005 0.000 1.083 186 L CA 1.146 55.992 54.840 0.010 0.000 0.752 186 L CB -0.436 41.694 42.059 0.118 0.000 0.899 186 L HN 0.374 nan 8.230 nan 0.000 0.433 187 T N -0.545 113.997 114.554 -0.020 0.000 2.708 187 T HA -0.164 4.186 4.350 -0.000 0.000 0.266 187 T C 1.980 176.661 174.700 -0.031 0.000 1.037 187 T CA 1.323 63.414 62.100 -0.013 0.000 1.146 187 T CB -0.146 68.715 68.868 -0.013 0.000 0.865 187 T HN 0.326 nan 8.240 nan 0.000 0.435 188 R N 0.368 120.824 120.500 -0.074 0.000 2.246 188 R HA 0.309 4.649 4.340 -0.000 0.000 0.199 188 R C 1.401 177.643 176.300 -0.097 0.000 0.984 188 R CA 0.425 56.479 56.100 -0.076 0.000 1.015 188 R CB 0.223 30.469 30.300 -0.089 0.000 0.930 188 R HN 0.427 nan 8.270 nan 0.000 0.475 189 G N 1.774 110.463 108.800 -0.184 0.000 2.289 189 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.280 189 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.280 189 G C -0.282 174.386 174.900 -0.386 0.000 1.089 189 G CA -0.355 44.609 45.100 -0.225 0.000 0.939 189 G HN 0.104 nan 8.290 nan 0.000 0.499 190 I N 0.670 120.862 120.570 -0.631 0.000 2.330 190 I HA 0.502 4.672 4.170 -0.000 0.000 0.289 190 I C -0.109 175.651 176.117 -0.595 0.000 1.001 190 I CA -1.325 59.735 61.300 -0.401 0.000 1.193 190 I CB 0.580 38.429 38.000 -0.252 0.000 1.345 190 I HN 0.148 nan 8.210 nan 0.000 0.461 191 Y N 6.047 126.329 120.300 -0.031 0.000 2.485 191 Y HA 0.519 5.069 4.550 -0.000 0.000 0.345 191 Y C -2.188 173.696 175.900 -0.026 0.000 0.998 191 Y CA -2.921 55.161 58.100 -0.029 0.000 1.059 191 Y CB 1.040 39.495 38.460 -0.007 0.000 1.234 191 Y HN 0.405 nan 8.280 nan 0.000 0.461 192 P HA 0.035 nan 4.420 nan 0.000 0.267 192 P C -0.505 176.843 177.300 0.079 0.000 1.201 192 P CA 0.183 63.324 63.100 0.069 0.000 0.775 192 P CB 0.489 32.227 31.700 0.064 0.000 0.854 193 T N 1.219 115.807 114.554 0.056 0.000 2.867 193 T HA 0.670 5.019 4.350 -0.000 0.000 0.282 193 T C -0.209 174.533 174.700 0.070 0.000 1.000 193 T CA -0.149 61.985 62.100 0.056 0.000 1.042 193 T CB 1.011 69.895 68.868 0.027 0.000 0.973 193 T HN 0.452 nan 8.240 nan 0.000 0.465 194 A N 1.959 124.829 122.820 0.084 0.000 2.566 194 A HA 0.895 5.215 4.320 -0.000 0.000 0.292 194 A C -1.488 176.144 177.584 0.080 0.000 1.112 194 A CA -0.665 51.421 52.037 0.082 0.000 0.707 194 A CB 1.665 20.708 19.000 0.072 0.000 1.302 194 A HN 0.656 nan 8.150 nan 0.000 0.409 195 V N 0.861 120.810 119.914 0.059 0.000 2.817 195 V HA 0.634 4.753 4.120 -0.000 0.000 0.303 195 V C -0.303 175.830 176.094 0.065 0.000 1.151 195 V CA -0.051 62.252 62.300 0.006 0.000 0.929 195 V CB 2.256 34.041 31.823 -0.063 0.000 1.030 195 V HN 1.327 nan 8.190 nan 0.000 0.427 196 T N 2.586 117.179 114.554 0.066 0.000 2.885 196 T HA 0.879 5.229 4.350 -0.000 0.000 0.285 196 T C -0.772 173.999 174.700 0.118 0.000 1.019 196 T CA -0.652 61.536 62.100 0.147 0.000 1.010 196 T CB 1.928 70.900 68.868 0.172 0.000 1.022 196 T HN 0.409 nan 8.240 nan 0.000 0.466 197 I N 1.748 122.417 120.570 0.165 0.000 2.478 197 I HA 0.545 4.715 4.170 -0.000 0.000 0.287 197 I C 0.012 176.228 176.117 0.165 0.000 1.042 197 I CA -0.546 60.838 61.300 0.139 0.000 1.067 197 I CB 2.290 40.394 38.000 0.173 0.000 1.233 197 I HN 0.836 nan 8.210 nan 0.000 0.431 198 T N 2.325 116.903 114.554 0.041 0.000 2.696 198 T HA 0.145 4.495 4.350 -0.000 0.000 0.291 198 T C 0.552 174.856 174.700 -0.661 0.000 1.095 198 T CA -0.257 61.769 62.100 -0.123 0.000 1.026 198 T CB 1.908 70.792 68.868 0.026 0.000 1.390 198 T HN 0.691 nan 8.240 nan 0.000 0.513 199 Q N -0.051 119.172 119.800 -0.961 0.000 2.325 199 Q HA -0.162 4.178 4.340 -0.000 0.000 0.211 199 Q C 1.815 177.701 176.000 -0.190 0.000 0.988 199 Q CA 1.979 57.298 55.803 -0.806 0.000 0.887 199 Q CB -0.419 28.125 28.738 -0.324 0.000 0.915 199 Q HN 0.677 nan 8.270 nan 0.000 0.440 200 A N -0.439 122.318 122.820 -0.104 0.000 2.067 200 A HA 0.329 4.649 4.320 -0.000 0.000 0.217 200 A C 0.984 178.543 177.584 -0.043 0.000 1.156 200 A CA 1.229 53.254 52.037 -0.020 0.000 0.683 200 A CB -0.077 18.907 19.000 -0.026 0.000 0.808 200 A HN 0.569 nan 8.150 nan 0.000 0.455 201 G N -2.436 106.326 108.800 -0.065 0.000 2.316 201 G HA2 0.490 4.450 3.960 -0.000 0.000 0.349 201 G HA3 0.490 4.450 3.960 -0.000 0.000 0.349 201 G C -0.372 174.439 174.900 -0.149 0.000 1.274 201 G CA -0.332 44.579 45.100 -0.316 0.000 1.018 201 G HN 1.402 nan 8.290 nan 0.000 0.486 202 A N -0.790 121.922 122.820 -0.179 0.000 2.290 202 A HA 0.851 5.171 4.320 -0.000 0.000 0.310 202 A C 0.033 177.553 177.584 -0.106 0.000 1.202 202 A CA 0.077 52.059 52.037 -0.093 0.000 0.837 202 A CB 1.061 20.013 19.000 -0.081 0.000 1.139 202 A HN 2.036 nan 8.150 nan 0.000 0.509 203 V N 2.323 122.186 119.914 -0.085 0.000 2.841 203 V HA 0.347 4.467 4.120 -0.000 0.000 0.310 203 V C -0.479 175.561 176.094 -0.089 0.000 1.090 203 V CA -0.951 61.308 62.300 -0.069 0.000 0.930 203 V CB 1.644 33.462 31.823 -0.008 0.000 1.014 203 V HN 0.891 nan 8.190 nan 0.000 0.425 204 H N 1.903 120.981 119.070 0.013 0.000 2.767 204 H HA 0.337 4.893 4.556 -0.000 0.000 0.316 204 H C -0.130 175.204 175.328 0.008 0.000 1.059 204 H CA 0.082 56.136 56.048 0.010 0.000 1.461 204 H CB 1.816 31.576 29.762 -0.004 0.000 1.475 204 H HN 0.465 nan 8.280 nan 0.000 0.531 205 V N 3.837 123.823 119.914 0.119 0.000 2.811 205 V HA -0.042 4.078 4.120 -0.000 0.000 0.302 205 V C 0.807 176.938 176.094 0.062 0.000 1.063 205 V CA -0.230 62.113 62.300 0.071 0.000 1.088 205 V CB 1.158 33.013 31.823 0.053 0.000 0.982 205 V HN 0.861 nan 8.190 nan 0.000 0.485 206 S N 2.458 118.175 115.700 0.028 0.000 2.601 206 S HA 0.196 4.666 4.470 -0.000 0.000 0.271 206 S C 0.977 175.564 174.600 -0.022 0.000 1.305 206 S CA -0.196 58.006 58.200 0.003 0.000 1.022 206 S CB 1.092 64.287 63.200 -0.009 0.000 0.940 206 S HN 0.833 nan 8.310 nan 0.000 0.525 207 E N 1.165 121.342 120.200 -0.038 0.000 2.160 207 E HA -0.223 4.127 4.350 -0.000 0.000 0.195 207 E C 1.587 178.094 176.600 -0.155 0.000 0.991 207 E CA 1.539 57.892 56.400 -0.079 0.000 0.810 207 E CB -0.089 29.572 29.700 -0.065 0.000 0.742 207 E HN 0.839 nan 8.360 nan 0.000 0.466 208 E N -0.351 119.780 120.200 -0.114 0.000 2.017 208 E HA -0.168 4.182 4.350 -0.000 0.000 0.193 208 E C 2.156 178.687 176.600 -0.115 0.000 0.997 208 E CA 1.827 58.152 56.400 -0.125 0.000 0.804 208 E CB -0.187 29.468 29.700 -0.075 0.000 0.757 208 E HN 0.284 nan 8.360 nan 0.000 0.448 209 T N 0.784 115.296 114.554 -0.069 0.000 2.778 209 T HA -0.176 4.174 4.350 -0.000 0.000 0.269 209 T C 1.935 176.605 174.700 -0.051 0.000 1.050 209 T CA 1.783 63.855 62.100 -0.047 0.000 1.137 209 T CB -0.402 68.452 68.868 -0.023 0.000 0.860 209 T HN 0.195 nan 8.240 nan 0.000 0.468 210 T N 2.044 116.557 114.554 -0.068 0.000 2.706 210 T HA -0.091 4.259 4.350 -0.000 0.000 0.255 210 T C 2.549 177.190 174.700 -0.098 0.000 1.048 210 T CA 1.552 63.626 62.100 -0.043 0.000 1.153 210 T CB -0.610 68.252 68.868 -0.010 0.000 0.865 210 T HN 0.617 nan 8.240 nan 0.000 0.414 211 S N 1.766 117.236 115.700 -0.382 0.000 2.387 211 S HA -0.188 4.282 4.470 -0.000 0.000 0.230 211 S C 1.977 176.459 174.600 -0.197 0.000 1.035 211 S CA 1.118 58.915 58.200 -0.672 0.000 1.014 211 S CB -0.486 61.931 63.200 -1.306 0.000 0.836 211 S HN 0.301 nan 8.310 nan 0.000 0.466 212 E N 1.532 121.644 120.200 -0.146 0.000 2.017 212 E HA -0.023 4.327 4.350 -0.000 0.000 0.193 212 E C 2.118 178.711 176.600 -0.011 0.000 0.997 212 E CA 1.241 57.604 56.400 -0.061 0.000 0.804 212 E CB -0.562 29.103 29.700 -0.058 0.000 0.757 212 E HN 0.577 nan 8.360 nan 0.000 0.448 213 L N 0.446 121.666 121.223 -0.005 0.000 2.189 213 L HA -0.239 4.101 4.340 -0.000 0.000 0.214 213 L C 2.455 179.365 176.870 0.066 0.000 1.097 213 L CA 1.081 55.934 54.840 0.022 0.000 0.764 213 L CB -0.344 41.728 42.059 0.022 0.000 0.900 213 L HN 0.120 nan 8.230 nan 0.000 0.436 214 A N 0.137 123.026 122.820 0.114 0.000 1.855 214 A HA -0.196 4.124 4.320 -0.000 0.000 0.215 214 A C 2.319 180.006 177.584 0.171 0.000 1.191 214 A CA 1.387 53.562 52.037 0.230 0.000 0.613 214 A CB -0.404 18.823 19.000 0.378 0.000 0.829 214 A HN 0.347 nan 8.150 nan 0.000 0.442 215 R N -0.849 119.727 120.500 0.127 0.000 2.081 215 R HA -0.116 4.224 4.340 -0.000 0.000 0.235 215 R C 2.493 178.806 176.300 0.022 0.000 1.131 215 R CA 1.390 57.536 56.100 0.077 0.000 0.960 215 R CB -0.414 29.923 30.300 0.062 0.000 0.856 215 R HN 0.562 nan 8.270 nan 0.000 0.436 216 R N 1.417 121.926 120.500 0.015 0.000 2.105 216 R HA -0.132 4.208 4.340 -0.000 0.000 0.239 216 R C 2.173 178.457 176.300 -0.026 0.000 1.135 216 R CA 1.437 57.533 56.100 -0.006 0.000 0.967 216 R CB -0.254 30.043 30.300 -0.004 0.000 0.861 216 R HN 0.208 nan 8.270 nan 0.000 0.442 217 I N 1.025 121.578 120.570 -0.028 0.000 2.226 217 I HA -0.173 3.997 4.170 -0.000 0.000 0.245 217 I C 0.678 176.709 176.117 -0.144 0.000 1.100 217 I CA 0.552 61.806 61.300 -0.076 0.000 1.374 217 I CB -0.163 37.792 38.000 -0.073 0.000 1.057 217 I HN -0.098 nan 8.210 nan 0.000 0.413 218 V N 3.109 122.923 119.914 -0.168 0.000 2.442 218 V HA 0.130 4.250 4.120 -0.000 0.000 0.272 218 V C 0.922 176.953 176.094 -0.104 0.000 0.989 218 V CA 0.143 62.334 62.300 -0.183 0.000 1.123 218 V CB -1.747 30.001 31.823 -0.125 0.000 1.008 218 V HN 0.537 nan 8.190 nan 0.000 0.469 219 A N 0.000 122.757 122.820 -0.105 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 -0.067 0.000 0.836 219 A CB 0.000 18.969 19.000 -0.052 0.000 0.831 219 A HN 0.000 nan 8.150 nan 0.000 0.486