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_H 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 0.000 176.652 176.870 -0.363 0.000 1.165 -49 L CA 0.000 54.715 54.840 -0.208 0.000 0.813 -49 L CB 0.000 41.920 42.059 -0.231 0.000 0.961 -48 S N 2.825 118.379 115.700 -0.244 0.000 2.572 -48 S HA 0.375 4.845 4.470 0.000 0.000 0.279 -48 S C 0.754 175.145 174.600 -0.349 0.000 1.341 -48 S CA 0.056 58.115 58.200 -0.235 0.000 1.043 -48 S CB 0.304 63.396 63.200 -0.180 0.000 0.887 -48 S HN 0.418 nan 8.310 nan 0.000 0.516 -47 F N 3.271 123.216 119.950 -0.010 0.000 2.773 -47 F HA 0.336 4.863 4.527 0.000 0.000 0.304 -47 F C 1.661 177.448 175.800 -0.023 0.000 1.129 -47 F CA 0.706 58.698 58.000 -0.013 0.000 1.378 -47 F CB -0.592 38.417 39.000 0.015 0.000 1.095 -47 F HN 0.951 nan 8.300 nan 0.000 0.565 -46 G N 0.071 108.898 108.800 0.044 0.000 2.760 -46 G HA2 -0.185 3.775 3.960 0.000 0.000 0.246 -46 G HA3 -0.185 3.775 3.960 0.000 0.000 0.246 -46 G C -0.285 174.717 174.900 0.170 0.000 1.359 -46 G CA -0.510 44.602 45.100 0.019 0.000 0.861 -46 G HN 0.324 nan 8.290 nan 0.000 0.541 -45 S N -0.934 114.880 115.700 0.190 0.000 2.565 -45 S HA 0.253 4.723 4.470 0.000 0.000 0.276 -45 S C 1.634 176.332 174.600 0.164 0.000 1.326 -45 S CA 0.694 59.016 58.200 0.203 0.000 1.045 -45 S CB 0.801 64.124 63.200 0.204 0.000 0.918 -45 S HN 0.849 nan 8.310 nan 0.000 0.505 -44 N N 2.365 121.149 118.700 0.141 0.000 2.309 -44 N HA -0.071 4.669 4.740 0.000 0.000 0.182 -44 N C 0.715 176.288 175.510 0.106 0.000 1.018 -44 N CA 0.844 53.958 53.050 0.106 0.000 0.876 -44 N CB -0.087 38.452 38.487 0.087 0.000 0.972 -44 N HN 0.526 nan 8.380 nan 0.000 0.434 -43 L N 0.449 121.752 121.223 0.132 0.000 2.667 -43 L HA 0.256 4.596 4.340 0.000 0.000 0.232 -43 L C 0.621 177.628 176.870 0.229 0.000 1.138 -43 L CA 0.292 55.226 54.840 0.157 0.000 0.921 -43 L CB 0.342 42.486 42.059 0.141 0.000 1.180 -43 L HN -0.081 nan 8.230 nan 0.000 0.487 -42 S N -1.018 114.810 115.700 0.212 0.000 3.586 -42 S HA -0.193 4.277 4.470 0.000 0.000 0.309 -42 S C 0.601 175.454 174.600 0.422 0.000 1.195 -42 S CA 0.936 59.293 58.200 0.262 0.000 0.895 -42 S CB -1.564 61.691 63.200 0.092 0.000 0.983 -42 S HN 0.491 nan 8.310 nan 0.000 0.563 -41 S N -0.024 115.867 115.700 0.317 0.000 2.422 -41 S HA 0.598 5.068 4.470 0.000 0.000 0.308 -41 S C 0.655 175.367 174.600 0.188 0.000 1.097 -41 S CA -0.717 57.645 58.200 0.269 0.000 1.099 -41 S CB 0.334 63.640 63.200 0.177 0.000 0.976 -41 S HN 0.328 nan 8.310 nan 0.000 0.471 -40 F N 4.778 124.704 119.950 -0.040 0.000 2.126 -40 F HA -0.087 4.440 4.527 0.000 0.000 0.299 -40 F C 2.237 178.048 175.800 0.018 0.000 1.096 -40 F CA 2.233 60.095 58.000 -0.229 0.000 1.255 -40 F CB -0.809 38.007 39.000 -0.306 0.000 0.997 -40 F HN 0.619 nan 8.300 nan 0.000 0.479 -39 T N -0.311 114.264 114.554 0.036 0.000 2.652 -39 T HA -0.285 4.065 4.350 0.000 0.000 0.267 -39 T C 1.546 176.203 174.700 -0.072 0.000 1.039 -39 T CA 1.966 64.046 62.100 -0.033 0.000 1.153 -39 T CB -0.620 68.283 68.868 0.059 0.000 0.863 -39 T HN 0.357 nan 8.240 nan 0.000 0.428 -38 D N -0.466 119.938 120.400 0.007 0.000 2.221 -38 D HA -0.140 4.500 4.640 0.000 0.000 0.204 -38 D C 1.710 178.030 176.300 0.033 0.000 0.982 -38 D CA 0.833 54.849 54.000 0.027 0.000 0.857 -38 D CB -0.177 40.669 40.800 0.078 0.000 0.934 -38 D HN 0.521 nan 8.370 nan 0.000 0.475 -37 Y N 0.684 120.908 120.300 -0.127 0.000 2.133 -37 Y HA -0.060 4.490 4.550 0.000 0.000 0.287 -37 Y C 1.887 177.724 175.900 -0.105 0.000 1.134 -37 Y CA 1.397 59.429 58.100 -0.114 0.000 1.133 -37 Y CB -0.511 37.773 38.460 -0.293 0.000 0.987 -37 Y HN -0.011 nan 8.280 nan 0.000 0.502 -36 L N 0.106 121.056 121.223 -0.455 0.000 2.042 -36 L HA -0.241 4.099 4.340 0.000 0.000 0.210 -36 L C 2.591 179.287 176.870 -0.289 0.000 1.076 -36 L CA 1.745 56.310 54.840 -0.457 0.000 0.749 -36 L CB -0.649 41.199 42.059 -0.351 0.000 0.893 -36 L HN 0.114 nan 8.230 nan 0.000 0.432 -35 R N 0.849 121.235 120.500 -0.190 0.000 2.211 -35 R HA -0.146 4.194 4.340 0.000 0.000 0.240 -35 R C 1.519 177.727 176.300 -0.153 0.000 1.144 -35 R CA 1.541 57.563 56.100 -0.130 0.000 0.992 -35 R CB -0.461 29.794 30.300 -0.074 0.000 0.869 -35 R HN 0.358 nan 8.270 nan 0.000 0.462 -34 G N -2.924 105.757 108.800 -0.198 0.000 3.695 -34 G HA2 0.095 4.055 3.960 0.000 0.000 0.277 -34 G HA3 0.095 4.055 3.960 0.000 0.000 0.277 -34 G C 0.248 174.771 174.900 -0.628 0.000 1.001 -34 G CA -0.250 44.668 45.100 -0.303 0.000 0.837 -34 G HN 0.386 nan 8.290 nan 0.000 0.492 -33 H N -0.925 117.911 119.070 -0.390 0.000 3.899 -33 H HA 0.334 4.890 4.556 0.000 0.000 0.260 -33 H C 0.723 175.848 175.328 -0.338 0.000 1.122 -33 H CA 0.619 56.419 56.048 -0.414 0.000 1.165 -33 H CB 1.685 30.987 29.762 -0.766 0.000 1.503 -33 H HN 0.298 nan 8.280 nan 0.000 0.671 -32 A N 1.360 124.032 122.820 -0.247 0.000 3.455 -32 A HA 0.347 4.667 4.320 0.000 0.000 0.225 -32 A C -2.305 175.192 177.584 -0.145 0.000 1.052 -32 A CA -0.702 51.235 52.037 -0.166 0.000 1.005 -32 A CB 0.253 19.162 19.000 -0.152 0.000 1.318 -32 A HN -0.099 nan 8.150 nan 0.000 0.639 -31 P HA -0.264 nan 4.420 nan 0.000 0.217 -31 P C 1.622 178.879 177.300 -0.072 0.000 1.148 -31 P CA 1.876 64.915 63.100 -0.102 0.000 0.834 -31 P CB 0.236 31.881 31.700 -0.092 0.000 0.783 -30 E N 0.231 120.394 120.200 -0.061 0.000 2.171 -30 E HA -0.189 4.161 4.350 0.000 0.000 0.197 -30 E C 1.787 178.369 176.600 -0.030 0.000 0.997 -30 E CA 1.268 57.645 56.400 -0.039 0.000 0.810 -30 E CB -1.413 28.268 29.700 -0.031 0.000 0.738 -30 E HN 0.333 nan 8.360 nan 0.000 0.467 -29 L N 0.548 121.749 121.223 -0.037 0.000 2.478 -29 L HA 0.107 4.447 4.340 0.000 0.000 0.223 -29 L C 1.394 178.255 176.870 -0.015 0.000 1.140 -29 L CA 0.051 54.881 54.840 -0.017 0.000 0.842 -29 L CB -0.243 41.810 42.059 -0.011 0.000 0.953 -29 L HN 0.012 nan 8.230 nan 0.000 0.452 -28 L N 0.105 121.307 121.223 -0.034 0.000 2.436 -28 L HA 0.107 4.447 4.340 0.000 0.000 0.265 -28 L C -1.167 175.691 176.870 -0.019 0.000 1.168 -28 L CA -1.508 53.315 54.840 -0.028 0.000 0.815 -28 L CB 0.364 42.397 42.059 -0.043 0.000 1.109 -28 L HN -0.197 nan 8.230 nan 0.000 0.462 -27 P HA -0.136 nan 4.420 nan 0.000 0.216 -27 P C 0.965 178.254 177.300 -0.018 0.000 1.153 -27 P CA 1.051 64.142 63.100 -0.015 0.000 0.848 -27 P CB 0.182 31.871 31.700 -0.019 0.000 0.787 -26 E N -0.308 119.879 120.200 -0.021 0.000 2.169 -26 E HA -0.204 4.146 4.350 0.000 0.000 0.202 -26 E C 0.023 176.610 176.600 -0.021 0.000 1.016 -26 E CA 1.125 57.512 56.400 -0.022 0.000 0.817 -26 E CB -0.920 28.765 29.700 -0.025 0.000 0.736 -26 E HN 0.434 nan 8.360 nan 0.000 0.462 -25 N N 0.794 119.480 118.700 -0.023 0.000 2.485 -25 N HA 0.335 5.075 4.740 0.000 0.000 0.243 -25 N C -0.486 175.013 175.510 -0.017 0.000 0.987 -25 N CA -0.219 52.817 53.050 -0.022 0.000 0.940 -25 N CB 1.261 39.730 38.487 -0.029 0.000 1.122 -25 N HN 0.054 nan 8.380 nan 0.000 0.509 -5 L N -1.214 120.051 121.223 0.071 0.000 2.693 -5 L HA 0.787 5.127 4.340 0.000 0.000 0.235 -5 L C 0.682 177.574 176.870 0.037 0.000 1.127 -5 L CA 0.506 55.372 54.840 0.043 0.000 0.914 -5 L CB 0.434 42.512 42.059 0.031 0.000 1.193 -5 L HN 1.034 nan 8.230 nan 0.000 0.502 -4 A N -0.051 122.801 122.820 0.054 0.000 2.574 -4 A HA 0.774 5.094 4.320 0.000 0.000 0.297 -4 A C -2.914 174.679 177.584 0.014 0.000 1.062 -4 A CA -1.232 50.824 52.037 0.031 0.000 0.686 -4 A CB 0.797 19.820 19.000 0.037 0.000 1.285 -4 A HN -0.058 nan 8.150 nan 0.000 0.403 -3 P HA 0.311 nan 4.420 nan 0.000 0.265 -3 P C -0.995 176.228 177.300 -0.128 0.000 1.187 -3 P CA 0.800 63.798 63.100 -0.170 0.000 0.766 -3 P CB 0.135 31.776 31.700 -0.097 0.000 0.820 -2 H N -0.402 118.679 119.070 0.019 0.000 2.690 -2 H HA 0.657 5.213 4.556 0.000 0.000 0.368 -2 H C 0.828 176.173 175.328 0.028 0.000 1.150 -2 H CA -1.243 54.818 56.048 0.022 0.000 1.174 -2 H CB 0.102 29.876 29.762 0.019 0.000 1.684 -2 H HN 0.502 nan 8.280 nan 0.000 0.538 2 T N 1.528 116.119 114.554 0.062 0.000 2.884 2 T HA 0.624 4.974 4.350 0.000 0.000 0.298 2 T C -0.161 174.575 174.700 0.061 0.000 0.998 2 T CA -0.224 61.913 62.100 0.060 0.000 1.124 2 T CB -0.248 68.656 68.868 0.061 0.000 0.931 2 T HN 0.535 nan 8.240 nan 0.000 0.531 3 I N 2.746 123.355 120.570 0.065 0.000 2.533 3 I HA 0.458 4.628 4.170 0.000 0.000 0.290 3 I C -0.690 175.474 176.117 0.078 0.000 1.056 3 I CA -1.087 60.259 61.300 0.078 0.000 1.057 3 I CB 2.215 40.273 38.000 0.097 0.000 1.240 3 I HN 0.284 nan 8.210 nan 0.000 0.423 4 V N 4.135 124.102 119.914 0.089 0.000 2.628 4 V HA 0.848 4.968 4.120 0.000 0.000 0.306 4 V C -0.097 176.073 176.094 0.128 0.000 1.045 4 V CA -0.618 61.742 62.300 0.100 0.000 0.905 4 V CB 1.768 33.648 31.823 0.094 0.000 0.997 4 V HN 0.820 nan 8.190 nan 0.000 0.436 5 A N 4.555 127.464 122.820 0.148 0.000 2.359 5 A HA 0.921 5.241 4.320 0.000 0.000 0.303 5 A C -1.385 176.300 177.584 0.168 0.000 1.066 5 A CA -0.381 51.755 52.037 0.164 0.000 0.730 5 A CB 1.057 20.158 19.000 0.169 0.000 1.211 5 A HN 0.653 nan 8.150 nan 0.000 0.439 6 L N 0.895 122.240 121.223 0.202 0.000 2.354 6 L HA 0.684 5.024 4.340 0.000 0.000 0.269 6 L C 0.491 177.558 176.870 0.327 0.000 1.005 6 L CA -0.125 54.866 54.840 0.251 0.000 0.819 6 L CB 2.356 44.620 42.059 0.340 0.000 1.311 6 L HN 0.648 nan 8.230 nan 0.000 0.423 7 T N 1.572 116.324 114.554 0.331 0.000 2.867 7 T HA 0.727 5.077 4.350 0.000 0.000 0.282 7 T C -1.232 173.718 174.700 0.417 0.000 1.000 7 T CA -0.112 62.137 62.100 0.249 0.000 1.042 7 T CB 0.560 69.513 68.868 0.141 0.000 0.973 7 T HN 0.498 nan 8.240 nan 0.000 0.465 8 Y N 1.066 121.459 120.300 0.154 0.000 2.725 8 Y HA 0.601 5.151 4.550 0.000 0.000 0.333 8 Y C 0.903 176.847 175.900 0.073 0.000 1.242 8 Y CA -1.395 56.774 58.100 0.114 0.000 1.059 8 Y CB 0.366 38.891 38.460 0.109 0.000 1.306 8 Y HN 0.406 nan 8.280 nan 0.000 0.454 9 K N 0.972 121.515 120.400 0.239 0.000 2.005 9 K HA -0.176 4.144 4.320 0.000 0.000 0.229 9 K C 1.834 178.449 176.600 0.025 0.000 1.050 9 K CA 2.987 59.350 56.287 0.127 0.000 0.994 9 K CB -1.194 31.414 32.500 0.179 0.000 0.736 9 K HN 1.048 nan 8.250 nan 0.000 0.448 10 G N -1.540 107.332 108.800 0.119 0.000 2.771 10 G HA2 0.010 3.970 3.960 0.000 0.000 0.214 10 G HA3 0.010 3.970 3.960 0.000 0.000 0.214 10 G C 1.018 175.869 174.900 -0.081 0.000 1.331 10 G CA 1.262 46.411 45.100 0.081 0.000 0.812 10 G HN 0.673 nan 8.290 nan 0.000 0.628 11 G N -1.631 106.876 108.800 -0.489 0.000 3.377 11 G HA2 0.575 4.535 3.960 0.000 0.000 0.182 11 G HA3 0.575 4.535 3.960 0.000 0.000 0.182 11 G C -0.814 173.621 174.900 -0.775 0.000 1.166 11 G CA 0.570 45.459 45.100 -0.353 0.000 0.771 11 G HN 1.179 nan 8.290 nan 0.000 0.701 12 V N -1.450 118.295 119.914 -0.282 0.000 3.160 12 V HA 0.911 5.031 4.120 0.000 0.000 0.310 12 V C -0.816 175.447 176.094 0.281 0.000 1.181 12 V CA -0.913 61.378 62.300 -0.015 0.000 1.047 12 V CB 1.269 33.106 31.823 0.024 0.000 1.068 12 V HN 1.352 nan 8.190 nan 0.000 0.441 13 L N -0.388 121.032 121.223 0.327 0.000 2.479 13 L HA 0.882 5.222 4.340 0.000 0.000 0.255 13 L C -1.404 175.586 176.870 0.199 0.000 1.026 13 L CA -0.731 54.273 54.840 0.273 0.000 0.842 13 L CB 2.060 44.294 42.059 0.292 0.000 1.444 13 L HN 0.704 nan 8.230 nan 0.000 0.409 14 L N 1.451 122.769 121.223 0.158 0.000 2.408 14 L HA 0.966 5.306 4.340 0.000 0.000 0.268 14 L C -0.691 176.249 176.870 0.116 0.000 0.986 14 L CA -0.770 54.154 54.840 0.140 0.000 0.820 14 L CB 2.081 44.224 42.059 0.140 0.000 1.303 14 L HN 1.047 nan 8.230 nan 0.000 0.411 15 A N 2.132 125.017 122.820 0.108 0.000 2.374 15 A HA 0.889 5.209 4.320 0.000 0.000 0.305 15 A C -0.504 177.129 177.584 0.081 0.000 1.053 15 A CA -0.337 51.754 52.037 0.090 0.000 0.726 15 A CB 1.824 20.876 19.000 0.087 0.000 1.229 15 A HN 0.733 nan 8.150 nan 0.000 0.431 16 G N 0.677 109.518 108.800 0.068 0.000 2.519 16 G HA2 0.530 4.490 3.960 0.000 0.000 0.307 16 G HA3 0.530 4.490 3.960 0.000 0.000 0.307 16 G C -0.981 173.942 174.900 0.039 0.000 1.266 16 G CA -0.391 44.745 45.100 0.059 0.000 0.970 16 G HN 0.653 nan 8.290 nan 0.000 0.481 17 D N -0.830 119.589 120.400 0.031 0.000 2.380 17 D HA 0.272 4.912 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 -0.338 53.666 54.000 0.007 0.000 1.008 17 D CB 0.766 41.567 40.800 0.003 0.000 1.099 17 D HN 0.251 nan 8.370 nan 0.000 0.537 18 R N 0.073 120.564 120.500 -0.014 0.000 2.531 18 R HA 0.136 4.476 4.340 0.000 0.000 0.316 18 R C 0.075 176.364 176.300 -0.019 0.000 0.955 18 R CA -0.432 55.659 56.100 -0.014 0.000 1.120 18 R CB 0.181 30.466 30.300 -0.025 0.000 1.361 18 R HN 0.126 nan 8.270 nan 0.000 0.534 19 R N 2.068 122.556 120.500 -0.019 0.000 2.216 19 R HA 0.398 4.738 4.340 0.000 0.000 0.332 19 R C -1.021 175.270 176.300 -0.014 0.000 1.056 19 R CA 0.088 56.175 56.100 -0.022 0.000 0.901 19 R CB 0.695 30.980 30.300 -0.025 0.000 1.039 19 R HN 0.110 nan 8.270 nan 0.000 0.456 20 A N 3.737 126.538 122.820 -0.031 0.000 2.287 20 A HA 0.492 4.812 4.320 0.000 0.000 0.317 20 A C -0.495 177.026 177.584 -0.106 0.000 1.220 20 A CA -0.497 51.507 52.037 -0.054 0.000 0.835 20 A CB 1.190 20.164 19.000 -0.043 0.000 1.180 20 A HN 0.763 nan 8.150 nan 0.000 0.500 21 T N 0.986 115.425 114.554 -0.191 0.000 2.885 21 T HA 0.609 4.959 4.350 0.000 0.000 0.285 21 T C -0.696 173.689 174.700 -0.525 0.000 1.019 21 T CA -0.433 61.522 62.100 -0.241 0.000 1.010 21 T CB 1.376 70.186 68.868 -0.096 0.000 1.022 21 T HN 0.686 nan 8.240 nan 0.000 0.466 22 Q N 2.568 122.203 119.800 -0.274 0.000 2.533 22 Q HA 0.501 4.841 4.340 0.000 0.000 0.251 22 Q C 0.389 176.370 176.000 -0.031 0.000 0.966 22 Q CA 0.123 55.806 55.803 -0.201 0.000 0.714 22 Q CB 0.481 29.148 28.738 -0.118 0.000 1.284 22 Q HN 1.357 nan 8.270 nan 0.000 0.478 23 G N 3.485 112.335 108.800 0.082 0.000 2.509 23 G HA2 -0.330 3.630 3.960 0.000 0.000 0.256 23 G HA3 -0.330 3.630 3.960 0.000 0.000 0.256 23 G C 0.220 175.159 174.900 0.065 0.000 1.152 23 G CA 0.222 45.372 45.100 0.082 0.000 0.951 23 G HN 0.744 nan 8.290 nan 0.000 0.559 24 N N 0.932 119.653 118.700 0.035 0.000 2.236 24 N HA 0.163 4.903 4.740 0.000 0.000 0.196 24 N C 0.897 176.411 175.510 0.007 0.000 1.114 24 N CA 0.133 53.199 53.050 0.027 0.000 0.859 24 N CB 0.239 38.739 38.487 0.021 0.000 0.982 24 N HN 0.635 nan 8.380 nan 0.000 0.493 25 L N 1.269 122.490 121.223 -0.005 0.000 2.375 25 L HA 0.422 4.762 4.340 0.000 0.000 0.271 25 L C 0.430 177.278 176.870 -0.036 0.000 1.107 25 L CA -0.722 54.107 54.840 -0.019 0.000 0.806 25 L CB 1.368 43.416 42.059 -0.020 0.000 1.146 25 L HN -0.098 nan 8.230 nan 0.000 0.447 26 I N 1.678 122.228 120.570 -0.033 0.000 2.325 26 I HA 0.142 4.312 4.170 0.000 0.000 0.291 26 I C 0.895 176.985 176.117 -0.045 0.000 1.019 26 I CA 0.050 61.325 61.300 -0.042 0.000 1.302 26 I CB 1.716 39.695 38.000 -0.034 0.000 1.401 26 I HN 0.789 nan 8.210 nan 0.000 0.485 27 A N 4.331 127.115 122.820 -0.060 0.000 1.997 27 A HA 0.180 4.500 4.320 0.000 0.000 0.212 27 A C 0.945 178.505 177.584 -0.039 0.000 1.178 27 A CA 0.464 52.469 52.037 -0.053 0.000 0.698 27 A CB 0.315 19.270 19.000 -0.075 0.000 0.842 27 A HN 0.593 nan 8.150 nan 0.000 0.458 28 S N -2.198 113.479 115.700 -0.039 0.000 2.537 28 S HA 0.619 5.089 4.470 0.000 0.000 0.270 28 S C -0.407 174.175 174.600 -0.030 0.000 1.142 28 S CA -0.629 57.555 58.200 -0.028 0.000 0.870 28 S CB 1.491 64.679 63.200 -0.019 0.000 1.112 28 S HN 0.293 nan 8.310 nan 0.000 0.466 29 R N 0.879 121.362 120.500 -0.028 0.000 2.572 29 R HA 0.261 4.601 4.340 0.000 0.000 0.370 29 R C -0.736 175.545 176.300 -0.031 0.000 1.005 29 R CA 0.253 56.332 56.100 -0.035 0.000 1.146 29 R CB 0.341 30.616 30.300 -0.042 0.000 1.390 29 R HN 0.670 nan 8.270 nan 0.000 0.553 30 D N -0.970 119.418 120.400 -0.020 0.000 2.837 30 D HA 0.047 4.687 4.640 0.000 0.000 0.340 30 D C -0.505 175.788 176.300 -0.012 0.000 1.451 30 D CA -0.313 53.678 54.000 -0.015 0.000 0.798 30 D CB 0.027 40.820 40.800 -0.011 0.000 1.169 30 D HN -0.217 nan 8.370 nan 0.000 0.449 31 V N 0.739 120.648 119.914 -0.008 0.000 2.508 31 V HA 0.121 4.241 4.120 0.000 0.000 0.281 31 V C 0.540 176.628 176.094 -0.010 0.000 1.041 31 V CA -0.161 62.141 62.300 0.004 0.000 1.016 31 V CB 1.080 32.913 31.823 0.017 0.000 0.984 31 V HN 0.209 nan 8.190 nan 0.000 0.478 32 E N 3.562 123.741 120.200 -0.036 0.000 2.044 32 E HA 0.490 4.840 4.350 0.000 0.000 0.282 32 E C 0.641 177.160 176.600 -0.134 0.000 1.031 32 E CA 0.025 56.352 56.400 -0.122 0.000 0.824 32 E CB 1.078 30.643 29.700 -0.226 0.000 1.076 32 E HN 0.813 nan 8.360 nan 0.000 0.395 33 A N 3.970 126.764 122.820 -0.043 0.000 2.195 33 A HA 0.118 4.438 4.320 0.000 0.000 0.210 33 A C 0.339 177.990 177.584 0.113 0.000 1.165 33 A CA 0.031 52.116 52.037 0.081 0.000 0.806 33 A CB 0.271 19.330 19.000 0.098 0.000 0.847 33 A HN 0.377 nan 8.150 nan 0.000 0.482 34 V N -2.349 117.540 119.914 -0.041 0.000 2.435 34 V HA 0.722 4.842 4.120 0.000 0.000 0.290 34 V C -0.979 175.072 176.094 -0.072 0.000 1.030 34 V CA -1.021 61.314 62.300 0.058 0.000 0.881 34 V CB 0.243 32.109 31.823 0.070 0.000 0.983 34 V HN 0.241 nan 8.190 nan 0.000 0.445 35 Y N 1.748 122.129 120.300 0.136 0.000 2.499 35 Y HA 0.660 5.210 4.550 0.000 0.000 0.347 35 Y C 0.040 176.000 175.900 0.100 0.000 0.987 35 Y CA -1.211 56.976 58.100 0.145 0.000 1.044 35 Y CB 2.358 40.900 38.460 0.136 0.000 1.245 35 Y HN 0.498 nan 8.280 nan 0.000 0.461 36 V N 2.236 122.279 119.914 0.215 0.000 2.372 36 V HA 0.075 4.195 4.120 0.000 0.000 0.261 36 V C 0.831 177.004 176.094 0.133 0.000 1.055 36 V CA 0.177 62.532 62.300 0.092 0.000 0.930 36 V CB 0.363 32.175 31.823 -0.018 0.000 1.031 36 V HN 1.083 nan 8.190 nan 0.000 0.479 37 T N 0.715 115.350 114.554 0.135 0.000 2.985 37 T HA 0.045 4.395 4.350 0.000 0.000 0.266 37 T C 0.397 175.066 174.700 -0.052 0.000 1.076 37 T CA 0.918 63.050 62.100 0.053 0.000 1.135 37 T CB -0.007 68.920 68.868 0.099 0.000 0.890 37 T HN 0.770 nan 8.240 nan 0.000 0.480 38 D N -1.145 119.250 120.400 -0.008 0.000 2.720 38 D HA 0.187 4.827 4.640 0.000 0.000 0.239 38 D C 0.512 176.791 176.300 -0.034 0.000 1.218 38 D CA -0.422 53.560 54.000 -0.030 0.000 0.748 38 D CB 0.647 41.420 40.800 -0.044 0.000 1.387 38 D HN -0.131 nan 8.370 nan 0.000 0.438 39 E N 0.853 120.993 120.200 -0.099 0.000 2.276 39 E HA -0.293 4.057 4.350 0.000 0.000 0.226 39 E C -0.063 176.246 176.600 -0.485 0.000 1.090 39 E CA 2.126 58.343 56.400 -0.306 0.000 0.930 39 E CB -0.241 29.264 29.700 -0.326 0.000 0.791 39 E HN 0.580 nan 8.360 nan 0.000 0.467 40 Y N -0.434 119.903 120.300 0.061 0.000 2.669 40 Y HA 0.383 4.933 4.550 0.000 0.000 0.302 40 Y C -0.604 175.391 175.900 0.158 0.000 1.000 40 Y CA 0.008 58.163 58.100 0.092 0.000 1.222 40 Y CB 0.710 39.236 38.460 0.110 0.000 1.209 40 Y HN 0.086 nan 8.280 nan 0.000 0.571 41 S N -0.211 115.626 115.700 0.229 0.000 2.578 41 S HA 0.880 5.350 4.470 0.000 0.000 0.285 41 S C -1.131 173.601 174.600 0.220 0.000 1.126 41 S CA -0.626 57.745 58.200 0.286 0.000 0.878 41 S CB 1.077 64.513 63.200 0.394 0.000 1.091 41 S HN 0.337 nan 8.310 nan 0.000 0.450 42 A N 1.174 124.143 122.820 0.248 0.000 2.532 42 A HA 1.091 5.411 4.320 0.000 0.000 0.290 42 A C -0.500 177.251 177.584 0.279 0.000 1.143 42 A CA -0.618 51.555 52.037 0.227 0.000 0.728 42 A CB 1.256 20.343 19.000 0.144 0.000 1.317 42 A HN 2.408 nan 8.150 nan 0.000 0.414 43 A N -0.605 122.383 122.820 0.280 0.000 2.574 43 A HA 0.826 5.146 4.320 0.000 0.000 0.297 43 A C -0.224 177.509 177.584 0.247 0.000 1.062 43 A CA 0.032 52.218 52.037 0.249 0.000 0.686 43 A CB 1.320 20.450 19.000 0.216 0.000 1.285 43 A HN 2.187 nan 8.150 nan 0.000 0.403 44 G N -0.020 108.900 108.800 0.200 0.000 2.453 44 G HA2 0.662 4.622 3.960 0.000 0.000 0.323 44 G HA3 0.662 4.622 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 -0.587 44.634 45.100 0.202 0.000 0.959 44 G HN 0.708 nan 8.290 nan 0.000 0.482 45 I N 0.929 121.586 120.570 0.145 0.000 2.499 45 I HA 0.539 4.709 4.170 0.000 0.000 0.288 45 I C 0.123 176.293 176.117 0.088 0.000 1.048 45 I CA -0.882 60.467 61.300 0.081 0.000 1.062 45 I CB 2.238 40.255 38.000 0.027 0.000 1.238 45 I HN 0.599 nan 8.210 nan 0.000 0.426 46 A N 4.362 127.225 122.820 0.071 0.000 2.325 46 A HA 1.008 5.328 4.320 0.000 0.000 0.333 46 A C 0.180 177.800 177.584 0.061 0.000 1.155 46 A CA 0.117 52.199 52.037 0.074 0.000 0.814 46 A CB 1.394 20.436 19.000 0.070 0.000 1.206 46 A HN 1.110 nan 8.150 nan 0.000 0.482 47 G N -0.434 108.414 108.800 0.080 0.000 2.280 47 G HA2 0.240 4.200 3.960 0.000 0.000 0.277 47 G HA3 0.240 4.200 3.960 0.000 0.000 0.277 47 G C -0.234 174.733 174.900 0.111 0.000 1.288 47 G CA -0.265 44.878 45.100 0.072 0.000 1.075 47 G HN 1.204 nan 8.290 nan 0.000 0.480 48 T N 2.082 116.691 114.554 0.091 0.000 2.666 48 T HA 0.363 4.713 4.350 0.000 0.000 0.265 48 T C 1.908 176.652 174.700 0.074 0.000 1.009 48 T CA 1.348 63.508 62.100 0.099 0.000 1.238 48 T CB 0.517 69.423 68.868 0.062 0.000 0.969 48 T HN 1.720 nan 8.240 nan 0.000 0.515 49 A N 4.944 127.811 122.820 0.078 0.000 1.881 49 A HA -0.148 4.172 4.320 0.000 0.000 0.219 49 A C 2.580 180.191 177.584 0.045 0.000 1.215 49 A CA 2.332 54.405 52.037 0.060 0.000 0.648 49 A CB -1.486 17.540 19.000 0.043 0.000 0.832 49 A HN 0.882 nan 8.150 nan 0.000 0.455 50 G N 0.052 108.873 108.800 0.035 0.000 2.553 50 G HA2 -0.276 3.684 3.960 0.000 0.000 0.218 50 G HA3 -0.276 3.684 3.960 0.000 0.000 0.218 50 G C 1.391 176.302 174.900 0.017 0.000 1.195 50 G CA 1.449 46.564 45.100 0.026 0.000 0.779 50 G HN 0.417 nan 8.290 nan 0.000 0.577 51 I N 2.112 122.692 120.570 0.017 0.000 2.163 51 I HA -0.187 3.983 4.170 0.000 0.000 0.243 51 I C 3.326 179.439 176.117 -0.008 0.000 1.085 51 I CA 1.236 62.539 61.300 0.004 0.000 1.347 51 I CB -1.697 36.306 38.000 0.005 0.000 1.044 51 I HN 0.281 nan 8.210 nan 0.000 0.408 52 A N 1.426 124.247 122.820 0.002 0.000 1.873 52 A HA -0.217 4.103 4.320 0.000 0.000 0.218 52 A C 2.433 179.990 177.584 -0.046 0.000 1.193 52 A CA 1.919 53.950 52.037 -0.011 0.000 0.629 52 A CB -0.948 18.069 19.000 0.028 0.000 0.826 52 A HN 0.402 nan 8.150 nan 0.000 0.447 53 I N -0.877 119.677 120.570 -0.028 0.000 2.099 53 I HA -0.314 3.857 4.170 0.000 0.000 0.239 53 I C 2.649 178.707 176.117 -0.098 0.000 1.066 53 I CA 2.041 63.296 61.300 -0.075 0.000 1.324 53 I CB -0.509 37.493 38.000 0.003 0.000 1.037 53 I HN 0.545 nan 8.210 nan 0.000 0.401 54 E N 0.944 121.119 120.200 -0.041 0.000 2.070 54 E HA -0.303 4.047 4.350 0.000 0.000 0.197 54 E C 2.251 178.833 176.600 -0.030 0.000 1.004 54 E CA 1.709 58.094 56.400 -0.024 0.000 0.805 54 E CB -0.121 29.577 29.700 -0.004 0.000 0.744 54 E HN 0.319 nan 8.360 nan 0.000 0.451 55 L N 0.423 121.620 121.223 -0.042 0.000 1.989 55 L HA -0.173 4.167 4.340 0.000 0.000 0.211 55 L C 2.450 179.297 176.870 -0.039 0.000 1.071 55 L CA 1.662 56.475 54.840 -0.045 0.000 0.749 55 L CB -0.699 41.313 42.059 -0.078 0.000 0.890 55 L HN 0.126 nan 8.230 nan 0.000 0.431 56 V N -0.346 119.508 119.914 -0.101 0.000 2.407 56 V HA -0.313 3.807 4.120 0.000 0.000 0.248 56 V C 2.863 178.939 176.094 -0.030 0.000 1.055 56 V CA 2.181 64.429 62.300 -0.086 0.000 1.049 56 V CB -0.374 31.257 31.823 -0.321 0.000 0.662 56 V HN 0.661 nan 8.190 nan 0.000 0.455 57 R N -0.633 119.806 120.500 -0.102 0.000 2.082 57 R HA -0.190 4.150 4.340 0.000 0.000 0.234 57 R C 2.227 178.537 176.300 0.017 0.000 1.136 57 R CA 2.472 58.539 56.100 -0.054 0.000 0.935 57 R CB -0.683 29.588 30.300 -0.048 0.000 0.842 57 R HN 0.495 nan 8.270 nan 0.000 0.430 58 L N 0.175 121.434 121.223 0.060 0.000 2.013 58 L HA -0.195 4.145 4.340 0.000 0.000 0.212 58 L C 2.097 179.062 176.870 0.159 0.000 1.073 58 L CA 1.843 56.758 54.840 0.125 0.000 0.753 58 L CB -0.772 41.367 42.059 0.133 0.000 0.890 58 L HN 0.289 nan 8.230 nan 0.000 0.432 59 F N 0.228 120.168 119.950 -0.015 0.000 2.120 59 F HA -0.264 4.263 4.527 0.000 0.000 0.300 59 F C 2.222 178.019 175.800 -0.004 0.000 1.095 59 F CA 1.454 59.443 58.000 -0.018 0.000 1.249 59 F CB -0.963 38.004 39.000 -0.054 0.000 0.995 59 F HN 0.180 nan 8.300 nan 0.000 0.480 60 A N 0.102 122.863 122.820 -0.098 0.000 1.845 60 A HA -0.141 4.179 4.320 0.000 0.000 0.215 60 A C 2.377 179.857 177.584 -0.173 0.000 1.195 60 A CA 2.308 54.217 52.037 -0.212 0.000 0.616 60 A CB -1.469 17.484 19.000 -0.079 0.000 0.832 60 A HN 0.244 nan 8.150 nan 0.000 0.443 61 V N 0.411 120.250 119.914 -0.125 0.000 2.317 61 V HA -0.309 3.811 4.120 0.000 0.000 0.251 61 V C 2.627 178.657 176.094 -0.107 0.000 1.065 61 V CA 2.363 64.545 62.300 -0.197 0.000 1.049 61 V CB -0.864 30.732 31.823 -0.379 0.000 0.651 61 V HN 0.549 nan 8.190 nan 0.000 0.450 62 E N 0.010 120.208 120.200 -0.003 0.000 2.048 62 E HA -0.237 4.113 4.350 0.000 0.000 0.202 62 E C 2.212 178.849 176.600 0.062 0.000 1.021 62 E CA 1.826 58.287 56.400 0.101 0.000 0.825 62 E CB -0.363 29.410 29.700 0.123 0.000 0.756 62 E HN 0.552 nan 8.360 nan 0.000 0.454 63 L N 0.314 121.469 121.223 -0.113 0.000 1.994 63 L HA -0.193 4.147 4.340 0.000 0.000 0.208 63 L C 2.709 179.594 176.870 0.025 0.000 1.071 63 L CA 1.469 56.247 54.840 -0.103 0.000 0.745 63 L CB -0.559 41.319 42.059 -0.303 0.000 0.892 63 L HN 0.194 nan 8.230 nan 0.000 0.431 64 E N -0.702 119.484 120.200 -0.023 0.000 2.085 64 E HA -0.297 4.053 4.350 0.000 0.000 0.194 64 E C 2.259 178.885 176.600 0.044 0.000 0.994 64 E CA 1.232 57.631 56.400 -0.001 0.000 0.801 64 E CB -0.069 29.604 29.700 -0.046 0.000 0.743 64 E HN 0.447 nan 8.360 nan 0.000 0.453 65 H N -0.644 118.407 119.070 -0.033 0.000 2.353 65 H HA -0.196 4.360 4.556 0.000 0.000 0.300 65 H C 1.984 177.346 175.328 0.057 0.000 1.090 65 H CA 1.865 57.906 56.048 -0.012 0.000 1.327 65 H CB -0.300 29.459 29.762 -0.005 0.000 1.383 65 H HN 0.307 nan 8.280 nan 0.000 0.508 66 Y N 1.689 122.054 120.300 0.108 0.000 2.151 66 Y HA -0.229 4.321 4.550 0.000 0.000 0.284 66 Y C 2.764 178.651 175.900 -0.022 0.000 1.166 66 Y CA 2.247 60.382 58.100 0.058 0.000 1.163 66 Y CB -0.231 38.271 38.460 0.070 0.000 0.974 66 Y HN 0.334 nan 8.280 nan 0.000 0.511 67 E N 0.081 120.329 120.200 0.079 0.000 2.015 67 E HA -0.217 4.133 4.350 0.000 0.000 0.191 67 E C 2.073 178.602 176.600 -0.117 0.000 0.991 67 E CA 1.285 57.682 56.400 -0.004 0.000 0.802 67 E CB -0.104 29.627 29.700 0.053 0.000 0.759 67 E HN 0.441 nan 8.360 nan 0.000 0.447 68 K N 0.177 120.501 120.400 -0.127 0.000 2.286 68 K HA -0.154 4.166 4.320 0.000 0.000 0.203 68 K C 2.003 178.468 176.600 -0.226 0.000 1.045 68 K CA 0.793 56.983 56.287 -0.162 0.000 0.935 68 K CB 0.055 32.452 32.500 -0.171 0.000 0.737 68 K HN 0.259 nan 8.250 nan 0.000 0.460 69 I N 0.861 121.244 120.570 -0.313 0.000 2.364 69 I HA -0.124 4.046 4.170 0.000 0.000 0.241 69 I C 1.905 177.858 176.117 -0.274 0.000 1.082 69 I CA 1.110 62.225 61.300 -0.310 0.000 1.401 69 I CB -0.701 37.087 38.000 -0.354 0.000 1.126 69 I HN 0.094 nan 8.210 nan 0.000 0.429 70 E N 0.772 120.731 120.200 -0.402 0.000 2.427 70 E HA -0.003 4.347 4.350 0.000 0.000 0.196 70 E C 1.632 178.113 176.600 -0.198 0.000 1.028 70 E CA 0.788 56.972 56.400 -0.360 0.000 0.864 70 E CB -0.095 29.213 29.700 -0.653 0.000 0.813 70 E HN 0.608 nan 8.360 nan 0.000 0.514 71 G N 0.571 109.275 108.800 -0.160 0.000 2.189 71 G HA2 -0.294 3.666 3.960 0.000 0.000 0.267 71 G HA3 -0.294 3.666 3.960 0.000 0.000 0.267 71 G C 0.373 175.250 174.900 -0.039 0.000 0.975 71 G CA 0.689 45.739 45.100 -0.083 0.000 0.644 71 G HN 0.199 nan 8.290 nan 0.000 0.537 72 V N 1.562 121.456 119.914 -0.033 0.000 2.962 72 V HA 0.728 4.848 4.120 0.000 0.000 0.313 72 V C -2.003 174.173 176.094 0.137 0.000 1.099 72 V CA -1.335 60.995 62.300 0.050 0.000 0.971 72 V CB 2.679 34.542 31.823 0.067 0.000 1.028 72 V HN 0.129 nan 8.190 nan 0.000 0.430 73 P HA 0.426 nan 4.420 nan 0.000 0.280 73 P C -0.908 176.535 177.300 0.239 0.000 1.272 73 P CA -0.528 62.701 63.100 0.214 0.000 0.819 73 P CB 1.425 33.224 31.700 0.164 0.000 1.122 74 L N 0.360 121.673 121.223 0.149 0.000 2.418 74 L HA 0.207 4.547 4.340 0.000 0.000 0.265 74 L C 1.159 178.056 176.870 0.045 0.000 1.143 74 L CA -0.169 54.660 54.840 -0.019 0.000 0.809 74 L CB 0.325 42.240 42.059 -0.240 0.000 1.124 74 L HN 0.380 nan 8.230 nan 0.000 0.456 75 T N 1.235 115.806 114.554 0.029 0.000 2.855 75 T HA -0.054 4.296 4.350 0.000 0.000 0.314 75 T C 0.811 175.576 174.700 0.109 0.000 1.077 75 T CA -0.133 62.015 62.100 0.080 0.000 1.095 75 T CB 0.472 69.373 68.868 0.056 0.000 0.987 75 T HN 0.421 nan 8.240 nan 0.000 0.546 76 F N 1.805 121.775 119.950 0.034 0.000 2.069 76 F HA -0.138 4.389 4.527 0.000 0.000 0.298 76 F C 1.801 177.633 175.800 0.052 0.000 1.113 76 F CA 1.871 59.905 58.000 0.057 0.000 1.214 76 F CB -0.552 38.476 39.000 0.046 0.000 0.978 76 F HN 0.621 nan 8.300 nan 0.000 0.474 77 D N -0.069 120.354 120.400 0.037 0.000 2.123 77 D HA -0.133 4.507 4.640 0.000 0.000 0.196 77 D C 2.507 178.735 176.300 -0.119 0.000 0.992 77 D CA 1.538 55.493 54.000 -0.075 0.000 0.833 77 D CB -0.972 39.837 40.800 0.015 0.000 0.954 77 D HN 0.452 nan 8.370 nan 0.000 0.455 78 G N 0.730 109.484 108.800 -0.078 0.000 2.446 78 G HA2 -0.310 3.650 3.960 0.000 0.000 0.217 78 G HA3 -0.310 3.650 3.960 0.000 0.000 0.217 78 G C 1.471 176.308 174.900 -0.105 0.000 1.168 78 G CA 0.744 45.786 45.100 -0.097 0.000 0.771 78 G HN 0.231 nan 8.290 nan 0.000 0.551 79 K N 0.558 120.888 120.400 -0.117 0.000 2.097 79 K HA 0.016 4.336 4.320 0.000 0.000 0.206 79 K C 2.909 179.514 176.600 0.007 0.000 1.049 79 K CA 1.020 57.289 56.287 -0.031 0.000 0.933 79 K CB -0.201 32.277 32.500 -0.037 0.000 0.717 79 K HN 0.290 nan 8.250 nan 0.000 0.442 80 A N 1.517 124.203 122.820 -0.223 0.000 1.929 80 A HA -0.174 4.146 4.320 0.000 0.000 0.216 80 A C 1.863 179.445 177.584 -0.002 0.000 1.176 80 A CA 1.442 53.398 52.037 -0.135 0.000 0.628 80 A CB -0.633 18.185 19.000 -0.303 0.000 0.816 80 A HN 0.403 nan 8.150 nan 0.000 0.444 81 N N -1.073 117.600 118.700 -0.045 0.000 2.309 81 N HA -0.140 4.600 4.740 0.000 0.000 0.182 81 N C 1.935 177.446 175.510 0.000 0.000 1.018 81 N CA 0.433 53.471 53.050 -0.021 0.000 0.876 81 N CB -0.042 38.420 38.487 -0.042 0.000 0.972 81 N HN 0.280 nan 8.380 nan 0.000 0.434 82 R N 0.896 121.408 120.500 0.020 0.000 2.073 82 R HA -0.016 4.324 4.340 0.000 0.000 0.229 82 R C 2.249 178.553 176.300 0.007 0.000 1.120 82 R CA 0.287 56.418 56.100 0.052 0.000 0.967 82 R CB -0.889 29.493 30.300 0.136 0.000 0.862 82 R HN 0.346 nan 8.270 nan 0.000 0.436 83 L N 0.669 121.838 121.223 -0.090 0.000 2.079 83 L HA -0.204 4.136 4.340 0.000 0.000 0.210 83 L C 2.389 179.042 176.870 -0.361 0.000 1.081 83 L CA 1.439 55.996 54.840 -0.471 0.000 0.752 83 L CB -0.466 41.066 42.059 -0.879 0.000 0.896 83 L HN 0.165 nan 8.230 nan 0.000 0.433 84 A N -0.663 122.091 122.820 -0.110 0.000 1.851 84 A HA -0.246 4.074 4.320 0.000 0.000 0.216 84 A C 2.364 179.916 177.584 -0.054 0.000 1.195 84 A CA 2.160 54.198 52.037 0.001 0.000 0.622 84 A CB -0.914 18.148 19.000 0.105 0.000 0.831 84 A HN 0.474 nan 8.150 nan 0.000 0.444 85 S N -0.403 115.276 115.700 -0.035 0.000 2.389 85 S HA -0.294 4.176 4.470 0.000 0.000 0.231 85 S C 2.006 176.581 174.600 -0.042 0.000 1.052 85 S CA 2.135 60.320 58.200 -0.026 0.000 1.053 85 S CB -0.476 62.720 63.200 -0.007 0.000 0.886 85 S HN 0.563 nan 8.310 nan 0.000 0.456 86 M N 0.211 119.769 119.600 -0.070 0.000 2.123 86 M HA -0.053 4.427 4.480 0.000 0.000 0.263 86 M C 2.220 178.460 176.300 -0.099 0.000 1.069 86 M CA 1.035 56.290 55.300 -0.076 0.000 1.133 86 M CB -0.469 32.081 32.600 -0.084 0.000 1.356 86 M HN 0.150 nan 8.290 nan 0.000 0.415 87 V N 0.379 120.199 119.914 -0.156 0.000 2.287 87 V HA -0.324 3.796 4.120 0.000 0.000 0.248 87 V C 2.337 178.393 176.094 -0.063 0.000 1.053 87 V CA 2.103 64.323 62.300 -0.133 0.000 1.027 87 V CB -0.843 30.871 31.823 -0.182 0.000 0.646 87 V HN 0.489 nan 8.190 nan 0.000 0.447 88 R N 0.215 120.688 120.500 -0.045 0.000 2.170 88 R HA -0.174 4.166 4.340 0.000 0.000 0.242 88 R C 2.158 178.444 176.300 -0.023 0.000 1.145 88 R CA 1.712 57.799 56.100 -0.022 0.000 0.984 88 R CB -0.584 29.706 30.300 -0.016 0.000 0.869 88 R HN 0.575 nan 8.270 nan 0.000 0.455 89 G N -0.314 108.468 108.800 -0.030 0.000 2.464 89 G HA2 -0.245 3.716 3.960 0.000 0.000 0.217 89 G HA3 -0.245 3.716 3.960 0.000 0.000 0.217 89 G C 1.161 176.046 174.900 -0.024 0.000 1.138 89 G CA 0.422 45.507 45.100 -0.025 0.000 0.793 89 G HN 0.368 nan 8.290 nan 0.000 0.539 90 N N 0.345 119.028 118.700 -0.029 0.000 2.461 90 N HA 0.064 4.804 4.740 0.000 0.000 0.188 90 N C 1.921 177.422 175.510 -0.016 0.000 1.134 90 N CA -0.150 52.886 53.050 -0.024 0.000 0.878 90 N CB -0.183 38.285 38.487 -0.031 0.000 0.972 90 N HN 0.140 nan 8.380 nan 0.000 0.456 91 L N -0.232 120.983 121.223 -0.013 0.000 2.137 91 L HA -0.139 4.201 4.340 0.000 0.000 0.213 91 L C 1.703 178.570 176.870 -0.006 0.000 1.085 91 L CA 1.993 56.829 54.840 -0.007 0.000 0.760 91 L CB -1.237 40.820 42.059 -0.004 0.000 0.893 91 L HN 0.356 nan 8.230 nan 0.000 0.434 92 G N -1.034 107.761 108.800 -0.008 0.000 2.404 92 G HA2 -0.196 3.764 3.960 0.000 0.000 0.215 92 G HA3 -0.196 3.764 3.960 0.000 0.000 0.215 92 G C 1.635 176.531 174.900 -0.006 0.000 1.174 92 G CA 0.696 45.792 45.100 -0.007 0.000 0.780 92 G HN 0.560 nan 8.290 nan 0.000 0.537 93 A N 0.889 123.705 122.820 -0.007 0.000 2.067 93 A HA 0.397 4.717 4.320 0.000 0.000 0.219 93 A C 2.699 180.281 177.584 -0.003 0.000 1.158 93 A CA 1.887 53.922 52.037 -0.004 0.000 0.661 93 A CB -0.484 18.513 19.000 -0.004 0.000 0.801 93 A HN 0.648 nan 8.150 nan 0.000 0.452 94 A N -0.165 122.652 122.820 -0.005 0.000 1.873 94 A HA -0.079 4.241 4.320 0.000 0.000 0.215 94 A C 2.137 179.719 177.584 -0.004 0.000 1.186 94 A CA 1.626 53.661 52.037 -0.004 0.000 0.616 94 A CB -0.525 18.474 19.000 -0.002 0.000 0.823 94 A HN 0.490 nan 8.150 nan 0.000 0.442 95 M N -0.833 118.765 119.600 -0.003 0.000 2.549 95 M HA -0.101 4.379 4.480 0.000 0.000 0.260 95 M C 1.417 177.715 176.300 -0.004 0.000 1.076 95 M CA 0.926 56.224 55.300 -0.003 0.000 1.090 95 M CB -0.104 32.494 32.600 -0.003 0.000 1.418 95 M HN 0.448 nan 8.290 nan 0.000 0.486 96 Q N -0.553 119.245 119.800 -0.003 0.000 2.188 96 Q HA 0.191 4.531 4.340 0.000 0.000 0.212 96 Q C 0.930 176.929 176.000 -0.002 0.000 0.846 96 Q CA 0.160 55.962 55.803 -0.002 0.000 0.989 96 Q CB 0.747 29.484 28.738 -0.001 0.000 1.114 96 Q HN 0.662 nan 8.270 nan 0.000 0.488 97 G N 0.451 109.248 108.800 -0.005 0.000 2.175 97 G HA2 -0.228 3.732 3.960 0.000 0.000 0.244 97 G HA3 -0.228 3.732 3.960 0.000 0.000 0.244 97 G C 0.121 175.019 174.900 -0.004 0.000 0.982 97 G CA -0.175 44.920 45.100 -0.008 0.000 0.641 97 G HN 0.273 nan 8.290 nan 0.000 0.527 98 L N 1.624 122.848 121.223 0.002 0.000 3.073 98 L HA 0.748 5.088 4.340 0.000 0.000 0.242 98 L C 1.422 178.295 176.870 0.005 0.000 1.317 98 L CA -0.115 54.731 54.840 0.010 0.000 1.081 98 L CB -0.061 42.005 42.059 0.011 0.000 1.456 98 L HN 0.536 nan 8.230 nan 0.000 0.525 99 A N 0.233 123.053 122.820 -0.001 0.000 2.366 99 A HA 0.667 4.987 4.320 0.000 0.000 0.249 99 A C -0.061 177.525 177.584 0.003 0.000 1.084 99 A CA -0.086 51.950 52.037 -0.002 0.000 0.794 99 A CB 0.576 19.574 19.000 -0.005 0.000 1.034 99 A HN 0.291 nan 8.150 nan 0.000 0.491 100 V N -1.036 118.877 119.914 -0.002 0.000 2.851 100 V HA 0.740 4.860 4.120 0.000 0.000 0.307 100 V C -0.912 175.177 176.094 -0.008 0.000 1.129 100 V CA -0.733 61.567 62.300 -0.001 0.000 0.932 100 V CB 1.237 33.053 31.823 -0.011 0.000 1.024 100 V HN 0.788 nan 8.190 nan 0.000 0.426 101 V N 4.992 124.911 119.914 0.009 0.000 2.525 101 V HA 0.648 4.768 4.120 0.000 0.000 0.299 101 V C -2.365 173.745 176.094 0.027 0.000 1.034 101 V CA -1.208 61.108 62.300 0.026 0.000 0.863 101 V CB 2.318 34.184 31.823 0.072 0.000 0.999 101 V HN 0.935 nan 8.190 nan 0.000 0.423 102 P HA 0.519 nan 4.420 nan 0.000 0.283 102 P C -1.313 176.089 177.300 0.170 0.000 1.278 102 P CA -0.686 62.399 63.100 -0.025 0.000 0.834 102 P CB 2.530 34.067 31.700 -0.271 0.000 1.150 103 L N 1.768 123.099 121.223 0.180 0.000 2.404 103 L HA 0.399 4.739 4.340 0.000 0.000 0.272 103 L C -1.053 175.965 176.870 0.247 0.000 0.980 103 L CA -1.091 53.903 54.840 0.257 0.000 0.836 103 L CB 1.641 43.828 42.059 0.214 0.000 1.238 103 L HN 0.254 nan 8.230 nan 0.000 0.408 104 L N 6.444 127.857 121.223 0.317 0.000 2.307 104 L HA 0.713 5.053 4.340 0.000 0.000 0.284 104 L C -0.642 176.449 176.870 0.368 0.000 1.023 104 L CA -0.297 54.738 54.840 0.325 0.000 0.810 104 L CB 1.841 44.104 42.059 0.340 0.000 1.231 104 L HN 0.348 nan 8.230 nan 0.000 0.423 105 V N 1.634 121.771 119.914 0.371 0.000 2.962 105 V HA 1.111 5.231 4.120 0.000 0.000 0.313 105 V C -0.224 176.072 176.094 0.336 0.000 1.099 105 V CA 0.001 62.483 62.300 0.304 0.000 0.971 105 V CB 1.249 33.189 31.823 0.195 0.000 1.028 105 V HN 1.029 nan 8.190 nan 0.000 0.430 106 G N 0.814 109.646 108.800 0.055 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 -2.432 172.345 174.900 -0.204 0.000 1.456 106 G CA -0.724 44.383 45.100 0.012 0.000 0.804 106 G HN 1.120 nan 8.290 nan 0.000 0.499 107 Y N 1.594 121.830 120.300 -0.107 0.000 2.518 107 Y HA 0.400 4.950 4.550 0.000 0.000 0.344 107 Y C 0.180 175.958 175.900 -0.203 0.000 0.982 107 Y CA -0.677 57.340 58.100 -0.139 0.000 1.234 107 Y CB 1.063 39.528 38.460 0.008 0.000 1.114 107 Y HN 0.441 nan 8.280 nan 0.000 0.515 108 D N 5.618 125.783 120.400 -0.391 0.000 2.357 108 D HA -0.029 4.611 4.640 0.000 0.000 0.265 108 D C 0.756 176.963 176.300 -0.155 0.000 1.334 108 D CA 0.334 54.182 54.000 -0.253 0.000 0.984 108 D CB 0.632 41.254 40.800 -0.297 0.000 1.077 108 D HN 0.613 nan 8.370 nan 0.000 0.514 109 L N 3.009 124.202 121.223 -0.050 0.000 2.127 109 L HA -0.125 4.215 4.340 0.000 0.000 0.211 109 L C 1.367 178.209 176.870 -0.046 0.000 1.089 109 L CA 1.414 56.216 54.840 -0.062 0.000 0.757 109 L CB -0.350 41.634 42.059 -0.125 0.000 0.899 109 L HN 0.435 nan 8.230 nan 0.000 0.434 110 D N -0.229 120.154 120.400 -0.028 0.000 2.538 110 D HA 0.239 4.879 4.640 0.000 0.000 0.234 110 D C 0.568 176.844 176.300 -0.040 0.000 1.191 110 D CA 0.188 54.177 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 0.210 nan 8.370 nan 0.000 0.490 111 A N 0.359 123.131 122.820 -0.080 0.000 2.294 111 A HA 0.326 4.646 4.320 0.000 0.000 0.330 111 A C 0.871 178.405 177.584 -0.083 0.000 1.133 111 A CA -0.641 51.334 52.037 -0.103 0.000 0.836 111 A CB 1.555 20.443 19.000 -0.187 0.000 1.190 111 A HN -0.109 nan 8.150 nan 0.000 0.492 112 D N 0.048 120.404 120.400 -0.075 0.000 2.165 112 D HA -0.051 4.589 4.640 0.000 0.000 0.213 112 D C -0.394 175.868 176.300 -0.064 0.000 0.983 112 D CA 0.676 54.643 54.000 -0.055 0.000 0.881 112 D CB -0.289 40.485 40.800 -0.043 0.000 1.028 112 D HN 0.544 nan 8.370 nan 0.000 0.457 113 D N 2.359 122.714 120.400 -0.076 0.000 2.359 113 D HA -0.028 4.612 4.640 0.000 0.000 0.273 113 D C 0.965 177.197 176.300 -0.113 0.000 1.362 113 D CA 0.217 54.171 54.000 -0.078 0.000 1.010 113 D CB 0.731 41.485 40.800 -0.077 0.000 1.090 113 D HN 0.066 nan 8.370 nan 0.000 0.521 114 E N 0.661 120.814 120.200 -0.078 0.000 2.463 114 E HA -0.122 4.228 4.350 0.000 0.000 0.201 114 E C 1.684 178.231 176.600 -0.088 0.000 1.045 114 E CA 0.439 56.795 56.400 -0.074 0.000 0.872 114 E CB 0.212 29.924 29.700 0.020 0.000 0.797 114 E HN 0.444 nan 8.360 nan 0.000 0.538 115 S N -0.312 115.339 115.700 -0.083 0.000 2.470 115 S HA 0.099 4.569 4.470 0.000 0.000 0.222 115 S C 1.530 176.055 174.600 -0.125 0.000 1.024 115 S CA -0.159 58.000 58.200 -0.069 0.000 0.931 115 S CB 0.294 63.477 63.200 -0.029 0.000 0.791 115 S HN 0.016 nan 8.310 nan 0.000 0.513 116 R N 1.124 121.533 120.500 -0.152 0.000 2.507 116 R HA 0.496 4.836 4.340 0.000 0.000 0.298 116 R C 1.562 177.703 176.300 -0.265 0.000 0.999 116 R CA 0.537 56.537 56.100 -0.165 0.000 1.082 116 R CB -0.790 29.445 30.300 -0.108 0.000 1.246 116 R HN 0.509 nan 8.270 nan 0.000 0.553 117 A N 0.965 123.536 122.820 -0.415 0.000 2.070 117 A HA 0.037 4.357 4.320 0.000 0.000 0.220 117 A C 1.291 178.491 177.584 -0.640 0.000 1.159 117 A CA 1.057 52.708 52.037 -0.644 0.000 0.656 117 A CB -0.305 17.962 19.000 -1.221 0.000 0.800 117 A HN 0.265 nan 8.150 nan 0.000 0.453 118 G N -0.195 108.312 108.800 -0.488 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 -0.122 174.604 174.900 -0.290 0.000 1.244 118 G CA -0.507 44.381 45.100 -0.353 0.000 0.849 118 G HN 0.492 nan 8.290 nan 0.000 0.532 119 R N 0.792 121.102 120.500 -0.316 0.000 2.771 119 R HA 0.568 4.908 4.340 0.000 0.000 0.274 119 R C -1.033 175.217 176.300 -0.083 0.000 0.987 119 R CA -0.831 55.122 56.100 -0.244 0.000 0.908 119 R CB 2.481 32.538 30.300 -0.405 0.000 1.213 119 R HN 0.424 nan 8.270 nan 0.000 0.468 120 I N 1.661 122.236 120.570 0.008 0.000 2.499 120 I HA 0.398 4.568 4.170 0.000 0.000 0.288 120 I C -0.923 175.234 176.117 0.065 0.000 1.048 120 I CA -1.041 60.304 61.300 0.075 0.000 1.062 120 I CB 2.317 40.335 38.000 0.030 0.000 1.238 120 I HN 0.175 nan 8.210 nan 0.000 0.426 121 V N 4.848 124.832 119.914 0.117 0.000 2.531 121 V HA 0.445 4.565 4.120 0.000 0.000 0.301 121 V C 0.039 176.081 176.094 -0.087 0.000 1.034 121 V CA -0.465 61.815 62.300 -0.033 0.000 0.865 121 V CB 2.100 33.892 31.823 -0.051 0.000 0.995 121 V HN 0.877 nan 8.190 nan 0.000 0.424 122 S N 4.467 120.051 115.700 -0.193 0.000 2.690 122 S HA 0.848 5.318 4.470 0.000 0.000 0.291 122 S C -1.119 173.375 174.600 -0.178 0.000 1.138 122 S CA -0.576 57.598 58.200 -0.043 0.000 1.013 122 S CB 1.569 64.723 63.200 -0.076 0.000 1.053 122 S HN 0.452 nan 8.310 nan 0.000 0.539 123 Y N -0.646 119.745 120.300 0.152 0.000 2.634 123 Y HA 0.577 5.127 4.550 0.000 0.000 0.340 123 Y C 0.155 176.156 175.900 0.169 0.000 1.058 123 Y CA -0.968 57.221 58.100 0.149 0.000 1.081 123 Y CB 1.300 39.780 38.460 0.034 0.000 1.295 123 Y HN 0.618 nan 8.280 nan 0.000 0.487 124 D N -0.716 119.894 120.400 0.351 0.000 2.529 124 D HA 0.359 4.999 4.640 0.000 0.000 0.273 124 D C 0.694 177.083 176.300 0.148 0.000 1.197 124 D CA -0.112 54.028 54.000 0.234 0.000 1.070 124 D CB 1.722 42.654 40.800 0.220 0.000 1.134 124 D HN 0.322 nan 8.370 nan 0.000 0.590 125 V N -1.378 118.592 119.914 0.093 0.000 3.644 125 V HA 0.055 4.175 4.120 0.000 0.000 0.267 125 V C 1.527 177.645 176.094 0.040 0.000 1.277 125 V CA 0.251 62.582 62.300 0.052 0.000 1.096 125 V CB -0.300 31.542 31.823 0.032 0.000 0.828 125 V HN 0.403 nan 8.190 nan 0.000 0.446 126 V N -1.637 118.309 119.914 0.053 0.000 3.633 126 V HA 0.717 4.837 4.120 0.000 0.000 0.283 126 V C 1.535 177.648 176.094 0.032 0.000 1.305 126 V CA 0.730 63.051 62.300 0.035 0.000 1.153 126 V CB -0.690 31.154 31.823 0.035 0.000 0.950 126 V HN 1.008 nan 8.190 nan 0.000 0.432 127 G N -0.599 108.233 108.800 0.053 0.000 2.141 127 G HA2 -0.102 3.858 3.960 0.000 0.000 0.231 127 G HA3 -0.102 3.858 3.960 0.000 0.000 0.231 127 G C 0.496 175.427 174.900 0.051 0.000 0.984 127 G CA -0.134 44.998 45.100 0.052 0.000 0.660 127 G HN 1.351 nan 8.290 nan 0.000 0.525 128 G N -0.195 108.626 108.800 0.035 0.000 2.476 128 G HA2 0.694 4.654 3.960 0.000 0.000 0.269 128 G HA3 0.694 4.654 3.960 0.000 0.000 0.269 128 G C 0.183 174.925 174.900 -0.264 0.000 1.195 128 G CA -0.081 44.931 45.100 -0.146 0.000 0.843 128 G HN 0.989 nan 8.290 nan 0.000 0.545 129 R N -0.365 119.769 120.500 -0.611 0.000 2.807 129 R HA 0.674 5.014 4.340 0.000 0.000 0.276 129 R C -1.825 173.891 176.300 -0.973 0.000 0.979 129 R CA -0.997 54.650 56.100 -0.756 0.000 0.928 129 R CB 1.626 31.575 30.300 -0.585 0.000 1.191 129 R HN 0.466 nan 8.270 nan 0.000 0.471 130 Y N -0.282 119.786 120.300 -0.386 0.000 2.457 130 Y HA 0.282 4.832 4.550 0.000 0.000 0.343 130 Y C -0.198 175.552 175.900 -0.251 0.000 0.994 130 Y CA -1.203 56.741 58.100 -0.261 0.000 1.031 130 Y CB 2.198 40.520 38.460 -0.229 0.000 1.246 130 Y HN 0.457 nan 8.280 nan 0.000 0.449 131 E N 2.597 122.775 120.200 -0.038 0.000 2.223 131 E HA 0.087 4.437 4.350 0.000 0.000 0.282 131 E C 0.180 176.724 176.600 -0.094 0.000 1.046 131 E CA 0.084 56.450 56.400 -0.056 0.000 0.857 131 E CB 1.275 30.953 29.700 -0.036 0.000 1.055 131 E HN 0.736 nan 8.360 nan 0.000 0.409 132 E N 2.870 122.986 120.200 -0.141 0.000 2.014 132 E HA -0.115 4.235 4.350 0.000 0.000 0.190 132 E C 0.207 176.707 176.600 -0.167 0.000 0.980 132 E CA 0.679 56.945 56.400 -0.224 0.000 0.807 132 E CB -0.120 29.404 29.700 -0.293 0.000 0.770 132 E HN 0.608 nan 8.360 nan 0.000 0.451 133 R N -0.696 119.731 120.500 -0.122 0.000 3.251 133 R HA -0.205 4.136 4.340 0.000 0.000 0.249 133 R C 0.213 176.451 176.300 -0.102 0.000 0.949 133 R CA 0.751 56.798 56.100 -0.089 0.000 0.645 133 R CB -2.607 27.655 30.300 -0.063 0.000 1.065 133 R HN 0.162 nan 8.270 nan 0.000 0.452 134 A N -0.537 122.184 122.820 -0.164 0.000 2.653 134 A HA 0.561 4.881 4.320 0.000 0.000 0.248 134 A C 1.518 178.977 177.584 -0.208 0.000 1.211 134 A CA 0.773 52.686 52.037 -0.206 0.000 0.991 134 A CB 0.851 19.619 19.000 -0.386 0.000 1.252 134 A HN 1.465 nan 8.150 nan 0.000 0.593 135 G N -0.950 107.763 108.800 -0.144 0.000 2.299 135 G HA2 -0.260 3.700 3.960 0.000 0.000 0.237 135 G HA3 -0.260 3.700 3.960 0.000 0.000 0.237 135 G C 0.141 174.840 174.900 -0.334 0.000 1.027 135 G CA 0.812 45.860 45.100 -0.086 0.000 0.619 135 G HN 1.865 nan 8.290 nan 0.000 0.513 136 Y N -1.950 118.112 120.300 -0.395 0.000 2.670 136 Y HA 0.888 5.438 4.550 0.000 0.000 0.334 136 Y C -0.623 175.272 175.900 -0.009 0.000 1.185 136 Y CA -1.130 56.806 58.100 -0.274 0.000 1.053 136 Y CB 1.032 39.209 38.460 -0.471 0.000 1.298 136 Y HN 0.585 nan 8.280 nan 0.000 0.459 137 H N 0.255 119.317 119.070 -0.013 0.000 2.987 137 H HA 0.829 5.385 4.556 0.000 0.000 0.316 137 H C -1.758 173.616 175.328 0.077 0.000 1.380 137 H CA -0.077 55.957 56.048 -0.024 0.000 1.160 137 H CB 1.866 31.581 29.762 -0.077 0.000 1.865 137 H HN 1.217 nan 8.280 nan 0.000 0.521 138 A N 0.927 123.491 122.820 -0.427 0.000 2.583 138 A HA 0.821 5.141 4.320 0.000 0.000 0.289 138 A C -1.350 176.116 177.584 -0.196 0.000 1.151 138 A CA -0.059 51.873 52.037 -0.175 0.000 0.695 138 A CB 1.078 20.025 19.000 -0.087 0.000 1.290 138 A HN 1.232 nan 8.150 nan 0.000 0.419 139 V N -2.917 116.971 119.914 -0.044 0.000 3.147 139 V HA 0.968 5.088 4.120 0.000 0.000 0.299 139 V C 0.035 176.141 176.094 0.020 0.000 1.302 139 V CA -0.008 62.290 62.300 -0.004 0.000 1.015 139 V CB 0.832 32.693 31.823 0.064 0.000 1.086 139 V HN 2.941 nan 8.190 nan 0.000 0.437 140 G N 2.029 110.840 108.800 0.019 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 0.550 175.467 174.900 0.029 0.000 1.275 140 G CA 0.219 45.341 45.100 0.036 0.000 0.871 140 G HN 2.351 nan 8.290 nan 0.000 0.603 141 S N -0.701 115.029 115.700 0.049 0.000 2.378 141 S HA -0.115 4.355 4.470 0.000 0.000 0.229 141 S C 2.522 177.178 174.600 0.093 0.000 1.052 141 S CA 2.521 60.757 58.200 0.060 0.000 1.084 141 S CB -0.749 62.503 63.200 0.087 0.000 0.950 141 S HN 2.281 nan 8.310 nan 0.000 0.440 142 G N 1.191 110.066 108.800 0.126 0.000 2.744 142 G HA2 0.041 4.001 3.960 0.000 0.000 0.211 142 G HA3 0.041 4.001 3.960 0.000 0.000 0.211 142 G C 1.491 176.469 174.900 0.130 0.000 1.143 142 G CA 0.838 46.069 45.100 0.219 0.000 0.788 142 G HN 0.765 nan 8.290 nan 0.000 0.534 143 S N 0.662 116.381 115.700 0.031 0.000 2.381 143 S HA -0.235 4.235 4.470 0.000 0.000 0.230 143 S C 2.237 176.790 174.600 -0.080 0.000 1.052 143 S CA 1.298 59.478 58.200 -0.034 0.000 1.068 143 S CB -0.468 62.685 63.200 -0.078 0.000 0.918 143 S HN 0.154 nan 8.310 nan 0.000 0.448 144 L N 0.104 121.225 121.223 -0.170 0.000 1.989 144 L HA -0.069 4.271 4.340 0.000 0.000 0.211 144 L C 2.495 179.208 176.870 -0.260 0.000 1.071 144 L CA 2.231 56.893 54.840 -0.297 0.000 0.749 144 L CB -1.255 40.490 42.059 -0.523 0.000 0.890 144 L HN 0.429 nan 8.230 nan 0.000 0.431 145 F N -0.173 119.778 119.950 0.000 0.000 2.084 145 F HA -0.147 4.380 4.527 0.000 0.000 0.296 145 F C 2.672 178.476 175.800 0.007 0.000 1.111 145 F CA 1.053 59.057 58.000 0.007 0.000 1.224 145 F CB -0.941 38.064 39.000 0.010 0.000 0.991 145 F HN 0.138 nan 8.300 nan 0.000 0.471 146 A N 0.634 123.572 122.820 0.198 0.000 1.884 146 A HA -0.282 4.038 4.320 0.000 0.000 0.219 146 A C 2.197 179.819 177.584 0.065 0.000 1.197 146 A CA 2.205 54.308 52.037 0.110 0.000 0.637 146 A CB -0.849 18.203 19.000 0.086 0.000 0.827 146 A HN 0.351 nan 8.150 nan 0.000 0.450 147 K N -0.396 120.039 120.400 0.059 0.000 2.063 147 K HA -0.119 4.201 4.320 0.000 0.000 0.208 147 K C 2.333 178.991 176.600 0.096 0.000 1.048 147 K CA 1.588 57.949 56.287 0.124 0.000 0.928 147 K CB -0.287 32.269 32.500 0.093 0.000 0.713 147 K HN 0.442 nan 8.250 nan 0.000 0.442 148 S N 0.577 116.317 115.700 0.067 0.000 2.423 148 S HA -0.102 4.368 4.470 0.000 0.000 0.231 148 S C 1.968 176.585 174.600 0.028 0.000 1.014 148 S CA 1.063 59.299 58.200 0.060 0.000 0.965 148 S CB -0.075 63.167 63.200 0.070 0.000 0.785 148 S HN 0.424 nan 8.310 nan 0.000 0.495 149 A N 1.508 124.343 122.820 0.023 0.000 1.872 149 A HA 0.056 4.376 4.320 0.000 0.000 0.214 149 A C 1.902 179.435 177.584 -0.085 0.000 1.187 149 A CA 0.881 52.919 52.037 0.001 0.000 0.614 149 A CB -0.529 18.490 19.000 0.033 0.000 0.826 149 A HN 0.369 nan 8.150 nan 0.000 0.442 150 L N 0.273 121.374 121.223 -0.204 0.000 2.079 150 L HA -0.154 4.186 4.340 0.000 0.000 0.210 150 L C 2.287 178.799 176.870 -0.597 0.000 1.081 150 L CA 2.104 56.649 54.840 -0.491 0.000 0.752 150 L CB -1.288 40.200 42.059 -0.952 0.000 0.896 150 L HN 0.510 nan 8.230 nan 0.000 0.433 151 K N -0.475 119.682 120.400 -0.404 0.000 2.218 151 K HA -0.206 4.114 4.320 0.000 0.000 0.205 151 K C 1.886 178.478 176.600 -0.013 0.000 1.046 151 K CA 1.165 57.405 56.287 -0.077 0.000 0.933 151 K CB 0.295 32.847 32.500 0.088 0.000 0.728 151 K HN 0.207 nan 8.250 nan 0.000 0.454 152 K N 0.138 120.515 120.400 -0.038 0.000 2.225 152 K HA 0.051 4.371 4.320 0.000 0.000 0.204 152 K C 2.036 178.636 176.600 -0.000 0.000 1.047 152 K CA 0.864 57.151 56.287 0.000 0.000 0.970 152 K CB -0.003 32.500 32.500 0.005 0.000 0.939 152 K HN 0.311 nan 8.250 nan 0.000 0.472 153 I N -1.724 118.838 120.570 -0.013 0.000 3.684 153 I HA 0.091 4.261 4.170 0.000 0.000 0.304 153 I C 0.358 176.486 176.117 0.018 0.000 1.278 153 I CA -0.277 61.022 61.300 -0.002 0.000 1.272 153 I CB -0.214 37.785 38.000 -0.001 0.000 1.029 153 I HN -0.129 nan 8.210 nan 0.000 0.458 154 Y N 3.502 123.729 120.300 -0.121 0.000 2.336 154 Y HA 0.464 5.014 4.550 0.000 0.000 0.335 154 Y C 0.068 175.963 175.900 -0.008 0.000 1.046 154 Y CA -0.890 57.158 58.100 -0.085 0.000 1.198 154 Y CB 0.775 39.118 38.460 -0.195 0.000 1.182 154 Y HN 0.239 nan 8.280 nan 0.000 0.502 155 S N 6.998 122.293 115.700 -0.676 0.000 2.482 155 S HA 0.573 5.043 4.470 0.000 0.000 0.303 155 S C -2.476 171.620 174.600 -0.841 0.000 1.091 155 S CA -1.447 56.433 58.200 -0.532 0.000 1.057 155 S CB 1.924 64.971 63.200 -0.255 0.000 1.031 155 S HN 0.553 nan 8.310 nan 0.000 0.485 156 P HA -0.086 nan 4.420 nan 0.000 0.226 156 P C -0.736 176.496 177.300 -0.114 0.000 1.275 156 P CA 0.360 63.335 63.100 -0.208 0.000 0.772 156 P CB -0.312 31.378 31.700 -0.016 0.000 0.766 157 D N -0.697 119.703 120.400 -0.000 0.000 2.570 157 D HA 0.237 4.877 4.640 0.000 0.000 0.243 157 D C 0.150 176.469 176.300 0.030 0.000 1.171 157 D CA 0.833 54.860 54.000 0.045 0.000 0.879 157 D CB -0.403 40.419 40.800 0.035 0.000 1.143 157 D HN 0.256 nan 8.370 nan 0.000 0.511 158 S N 0.980 116.734 115.700 0.091 0.000 2.672 158 S HA 0.403 4.873 4.470 0.000 0.000 0.271 158 S C -1.020 173.624 174.600 0.073 0.000 1.171 158 S CA -1.325 56.901 58.200 0.043 0.000 0.817 158 S CB 0.954 64.129 63.200 -0.042 0.000 1.150 158 S HN 0.180 nan 8.310 nan 0.000 0.478 159 D N 1.158 121.556 120.400 -0.004 0.000 2.383 159 D HA 0.117 4.757 4.640 0.000 0.000 0.233 159 D C 1.013 177.179 176.300 -0.224 0.000 1.233 159 D CA 0.250 54.222 54.000 -0.046 0.000 0.881 159 D CB 0.297 41.060 40.800 -0.061 0.000 1.212 159 D HN 0.726 nan 8.370 nan 0.000 0.467 160 E N 0.082 120.113 120.200 -0.281 0.000 2.299 160 E HA -0.146 4.204 4.350 0.000 0.000 0.193 160 E C 1.156 177.532 176.600 -0.374 0.000 0.998 160 E CA 0.456 56.469 56.400 -0.645 0.000 0.851 160 E CB 0.257 29.802 29.700 -0.258 0.000 0.795 160 E HN 0.472 nan 8.360 nan 0.000 0.492 161 E N -0.501 119.584 120.200 -0.191 0.000 2.318 161 E HA -0.051 4.299 4.350 0.000 0.000 0.193 161 E C 1.476 178.016 176.600 -0.100 0.000 0.998 161 E CA 0.705 57.036 56.400 -0.115 0.000 0.859 161 E CB 0.350 30.010 29.700 -0.066 0.000 0.812 161 E HN 0.162 nan 8.360 nan 0.000 0.492 162 T N 0.347 114.832 114.554 -0.114 0.000 2.812 162 T HA -0.041 4.309 4.350 0.000 0.000 0.264 162 T C 1.853 176.512 174.700 -0.069 0.000 1.042 162 T CA 1.070 63.122 62.100 -0.079 0.000 1.140 162 T CB -0.049 68.773 68.868 -0.075 0.000 0.870 162 T HN 0.195 nan 8.240 nan 0.000 0.445 163 A N 1.213 123.961 122.820 -0.119 0.000 1.897 163 A HA 0.076 4.396 4.320 0.000 0.000 0.215 163 A C 2.203 179.782 177.584 -0.009 0.000 1.181 163 A CA 1.006 53.025 52.037 -0.030 0.000 0.620 163 A CB -0.783 18.175 19.000 -0.070 0.000 0.821 163 A HN 0.394 nan 8.150 nan 0.000 0.443 164 L N -0.244 120.929 121.223 -0.083 0.000 2.131 164 L HA -0.091 4.249 4.340 0.000 0.000 0.210 164 L C 2.414 179.293 176.870 0.014 0.000 1.092 164 L CA 2.093 56.919 54.840 -0.023 0.000 0.759 164 L CB -0.416 41.613 42.059 -0.049 0.000 0.903 164 L HN 0.461 nan 8.230 nan 0.000 0.435 165 R N -0.868 119.632 120.500 0.001 0.000 2.073 165 R HA -0.079 4.261 4.340 0.000 0.000 0.229 165 R C 2.211 178.537 176.300 0.043 0.000 1.120 165 R CA 1.141 57.253 56.100 0.021 0.000 0.967 165 R CB -0.330 29.970 30.300 -0.001 0.000 0.862 165 R HN 0.451 nan 8.270 nan 0.000 0.436 166 A N 0.918 123.763 122.820 0.043 0.000 1.908 166 A HA -0.137 4.183 4.320 0.000 0.000 0.218 166 A C 2.321 179.952 177.584 0.079 0.000 1.181 166 A CA 1.787 53.862 52.037 0.064 0.000 0.627 166 A CB -0.776 18.284 19.000 0.099 0.000 0.818 166 A HN 0.544 nan 8.150 nan 0.000 0.445 167 A N 0.241 123.114 122.820 0.089 0.000 1.835 167 A HA -0.104 4.216 4.320 0.000 0.000 0.215 167 A C 2.074 179.713 177.584 0.092 0.000 1.199 167 A CA 1.556 53.648 52.037 0.092 0.000 0.615 167 A CB -0.796 18.262 19.000 0.098 0.000 0.838 167 A HN 0.492 nan 8.150 nan 0.000 0.444 168 I N -0.289 120.338 120.570 0.095 0.000 2.315 168 I HA -0.305 3.865 4.170 0.000 0.000 0.251 168 I C 2.530 178.752 176.117 0.175 0.000 1.125 168 I CA 1.934 63.306 61.300 0.119 0.000 1.392 168 I CB -0.407 37.671 38.000 0.130 0.000 1.065 168 I HN 0.607 nan 8.210 nan 0.000 0.424 169 E N 1.155 121.446 120.200 0.152 0.000 2.072 169 E HA -0.202 4.148 4.350 0.000 0.000 0.190 169 E C 2.314 179.010 176.600 0.160 0.000 0.982 169 E CA 1.544 58.046 56.400 0.170 0.000 0.803 169 E CB 0.060 29.810 29.700 0.083 0.000 0.755 169 E HN 0.526 nan 8.360 nan 0.000 0.453 170 S N 0.759 116.522 115.700 0.105 0.000 2.399 170 S HA -0.146 4.324 4.470 0.000 0.000 0.231 170 S C 2.066 176.724 174.600 0.096 0.000 1.022 170 S CA 0.923 59.174 58.200 0.086 0.000 0.983 170 S CB -0.563 62.670 63.200 0.055 0.000 0.803 170 S HN 0.320 nan 8.310 nan 0.000 0.480 171 L N -0.946 120.329 121.223 0.087 0.000 2.201 171 L HA -0.011 4.329 4.340 0.000 0.000 0.212 171 L C 2.531 179.406 176.870 0.010 0.000 1.105 171 L CA 1.346 56.209 54.840 0.039 0.000 0.775 171 L CB -0.581 41.481 42.059 0.005 0.000 0.913 171 L HN 0.287 nan 8.230 nan 0.000 0.440 172 Y N 0.675 120.985 120.300 0.015 0.000 2.200 172 Y HA -0.243 4.307 4.550 0.000 0.000 0.290 172 Y C 2.468 178.358 175.900 -0.017 0.000 1.137 172 Y CA 1.426 59.525 58.100 -0.001 0.000 1.163 172 Y CB 0.119 38.581 38.460 0.002 0.000 0.988 172 Y HN 0.219 nan 8.280 nan 0.000 0.518 173 D N -0.486 120.018 120.400 0.174 0.000 2.178 173 D HA -0.139 4.501 4.640 0.000 0.000 0.202 173 D C 2.151 178.461 176.300 0.017 0.000 0.974 173 D CA 1.175 55.224 54.000 0.083 0.000 0.841 173 D CB -0.373 40.473 40.800 0.077 0.000 0.953 173 D HN 0.397 nan 8.370 nan 0.000 0.478 174 A N 1.329 124.180 122.820 0.051 0.000 1.873 174 A HA -0.014 4.306 4.320 0.000 0.000 0.215 174 A C 2.343 179.889 177.584 -0.064 0.000 1.186 174 A CA 1.935 54.003 52.037 0.052 0.000 0.616 174 A CB -0.707 18.365 19.000 0.120 0.000 0.823 174 A HN 0.216 nan 8.150 nan 0.000 0.442 175 A N -0.155 122.637 122.820 -0.048 0.000 2.076 175 A HA -0.212 4.108 4.320 0.000 0.000 0.220 175 A C 1.719 179.244 177.584 -0.098 0.000 1.160 175 A CA 1.876 53.868 52.037 -0.076 0.000 0.653 175 A CB -0.566 18.370 19.000 -0.107 0.000 0.801 175 A HN 0.501 nan 8.150 nan 0.000 0.455 176 D N 0.175 120.511 120.400 -0.106 0.000 2.097 176 D HA -0.110 4.530 4.640 0.000 0.000 0.195 176 D C 0.859 177.020 176.300 -0.232 0.000 0.989 176 D CA 1.533 55.457 54.000 -0.126 0.000 0.827 176 D CB -0.164 40.574 40.800 -0.103 0.000 0.966 176 D HN 0.508 nan 8.370 nan 0.000 0.456 177 D N -0.419 119.706 120.400 -0.458 0.000 2.417 177 D HA -0.009 4.631 4.640 0.000 0.000 0.207 177 D C -0.010 176.013 176.300 -0.462 0.000 1.075 177 D CA 0.038 53.654 54.000 -0.640 0.000 0.851 177 D CB 0.681 40.667 40.800 -1.357 0.000 0.976 177 D HN 0.087 nan 8.370 nan 0.000 0.505 178 D N 0.683 120.910 120.400 -0.290 0.000 2.414 178 D HA 0.057 4.697 4.640 0.000 0.000 0.232 178 D C 1.196 177.489 176.300 -0.012 0.000 1.070 178 D CA -0.398 53.590 54.000 -0.020 0.000 0.839 178 D CB 1.423 42.308 40.800 0.142 0.000 1.079 178 D HN -0.169 nan 8.370 nan 0.000 0.521 179 S N 2.503 118.206 115.700 0.005 0.000 2.507 179 S HA -0.056 4.414 4.470 0.000 0.000 0.235 179 S C 1.642 176.253 174.600 0.019 0.000 0.988 179 S CA 0.604 58.805 58.200 0.002 0.000 0.944 179 S CB -0.027 63.178 63.200 0.008 0.000 0.762 179 S HN 0.404 nan 8.310 nan 0.000 0.526 180 A N 0.526 123.374 122.820 0.047 0.000 2.251 180 A HA 0.315 4.635 4.320 0.000 0.000 0.209 180 A C 1.791 179.402 177.584 0.045 0.000 1.187 180 A CA 0.805 52.880 52.037 0.063 0.000 0.823 180 A CB -0.415 18.649 19.000 0.107 0.000 0.846 180 A HN 0.529 nan 8.150 nan 0.000 0.486 181 T N -1.279 113.290 114.554 0.025 0.000 3.507 181 T HA 0.451 4.801 4.350 0.000 0.000 0.197 181 T C 1.143 175.821 174.700 -0.037 0.000 0.847 181 T CA 0.675 62.778 62.100 0.005 0.000 1.531 181 T CB -0.514 68.365 68.868 0.018 0.000 1.834 181 T HN 1.266 nan 8.240 nan 0.000 0.433 182 G N 1.845 110.608 108.800 -0.062 0.000 2.370 182 G HA2 -0.032 3.928 3.960 0.000 0.000 0.295 182 G HA3 -0.032 3.928 3.960 0.000 0.000 0.295 182 G C 0.637 175.447 174.900 -0.150 0.000 1.045 182 G CA 0.319 45.359 45.100 -0.100 0.000 1.199 182 G HN 0.750 nan 8.290 nan 0.000 0.513 183 G N 1.086 109.770 108.800 -0.193 0.000 2.434 183 G HA2 0.314 4.274 3.960 0.000 0.000 0.150 183 G HA3 0.314 4.274 3.960 0.000 0.000 0.150 183 G C -1.340 173.347 174.900 -0.356 0.000 1.744 183 G CA 0.350 45.305 45.100 -0.243 0.000 0.973 183 G HN 0.560 nan 8.290 nan 0.000 0.397 184 P HA 0.142 nan 4.420 nan 0.000 0.262 184 P C -0.857 176.143 177.300 -0.500 0.000 1.182 184 P CA 0.546 63.338 63.100 -0.514 0.000 0.761 184 P CB 0.667 32.042 31.700 -0.542 0.000 0.795 185 D N 3.831 123.999 120.400 -0.387 0.000 2.421 185 D HA 0.107 4.747 4.640 0.000 0.000 0.254 185 D C 0.933 177.081 176.300 -0.253 0.000 1.238 185 D CA -0.339 53.515 54.000 -0.243 0.000 0.919 185 D CB 0.910 41.582 40.800 -0.213 0.000 1.152 185 D HN 0.137 nan 8.370 nan 0.000 0.552 186 L N 1.911 123.098 121.223 -0.061 0.000 2.083 186 L HA -0.141 4.199 4.340 0.000 0.000 0.209 186 L C 2.262 179.131 176.870 -0.002 0.000 1.083 186 L CA 1.157 56.008 54.840 0.019 0.000 0.752 186 L CB -0.464 41.669 42.059 0.123 0.000 0.899 186 L HN 0.374 nan 8.230 nan 0.000 0.433 187 T N -0.535 114.009 114.554 -0.017 0.000 2.708 187 T HA -0.169 4.181 4.350 0.000 0.000 0.266 187 T C 1.993 176.674 174.700 -0.031 0.000 1.037 187 T CA 1.344 63.437 62.100 -0.012 0.000 1.146 187 T CB -0.154 68.707 68.868 -0.012 0.000 0.865 187 T HN 0.321 nan 8.240 nan 0.000 0.435 188 R N 0.364 120.819 120.500 -0.075 0.000 2.246 188 R HA 0.300 4.640 4.340 0.000 0.000 0.199 188 R C 1.419 177.657 176.300 -0.103 0.000 0.984 188 R CA 0.439 56.492 56.100 -0.079 0.000 1.015 188 R CB 0.193 30.438 30.300 -0.092 0.000 0.930 188 R HN 0.436 nan 8.270 nan 0.000 0.475 189 G N 1.733 110.417 108.800 -0.193 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 -0.281 174.368 174.900 -0.418 0.000 1.089 189 G CA -0.352 44.600 45.100 -0.246 0.000 0.939 189 G HN 0.104 nan 8.290 nan 0.000 0.499 190 I N 0.699 120.876 120.570 -0.655 0.000 2.328 190 I HA 0.495 4.665 4.170 0.000 0.000 0.287 190 I C -0.118 175.641 176.117 -0.596 0.000 1.012 190 I CA -1.308 59.746 61.300 -0.411 0.000 1.195 190 I CB 0.550 38.396 38.000 -0.257 0.000 1.350 190 I HN 0.150 nan 8.210 nan 0.000 0.464 191 Y N 6.056 126.337 120.300 -0.032 0.000 2.485 191 Y HA 0.517 5.067 4.550 0.000 0.000 0.345 191 Y C -2.185 173.699 175.900 -0.027 0.000 0.998 191 Y CA -2.934 55.148 58.100 -0.031 0.000 1.059 191 Y CB 1.031 39.485 38.460 -0.009 0.000 1.234 191 Y HN 0.404 nan 8.280 nan 0.000 0.461 192 P HA 0.027 nan 4.420 nan 0.000 0.267 192 P C -0.507 176.840 177.300 0.079 0.000 1.201 192 P CA 0.214 63.355 63.100 0.069 0.000 0.775 192 P CB 0.484 32.221 31.700 0.063 0.000 0.854 193 T N 1.231 115.818 114.554 0.056 0.000 2.867 193 T HA 0.674 5.024 4.350 0.000 0.000 0.282 193 T C -0.208 174.533 174.700 0.069 0.000 1.000 193 T CA -0.157 61.976 62.100 0.055 0.000 1.042 193 T CB 1.047 69.931 68.868 0.026 0.000 0.973 193 T HN 0.454 nan 8.240 nan 0.000 0.465 194 A N 1.957 124.826 122.820 0.083 0.000 2.566 194 A HA 0.905 5.225 4.320 0.000 0.000 0.292 194 A C -1.499 176.133 177.584 0.081 0.000 1.112 194 A CA -0.669 51.417 52.037 0.082 0.000 0.707 194 A CB 1.662 20.705 19.000 0.072 0.000 1.302 194 A HN 0.660 nan 8.150 nan 0.000 0.409 195 V N 0.754 120.704 119.914 0.060 0.000 2.817 195 V HA 0.633 4.753 4.120 0.000 0.000 0.303 195 V C -0.358 175.775 176.094 0.064 0.000 1.151 195 V CA -0.037 62.267 62.300 0.006 0.000 0.929 195 V CB 2.306 34.090 31.823 -0.066 0.000 1.030 195 V HN 1.351 nan 8.190 nan 0.000 0.427 196 T N 2.515 117.108 114.554 0.065 0.000 2.885 196 T HA 0.881 5.231 4.350 0.000 0.000 0.285 196 T C -0.787 173.982 174.700 0.116 0.000 1.019 196 T CA -0.658 61.530 62.100 0.147 0.000 1.010 196 T CB 1.966 70.939 68.868 0.175 0.000 1.022 196 T HN 0.411 nan 8.240 nan 0.000 0.466 197 I N 1.696 122.365 120.570 0.164 0.000 2.478 197 I HA 0.560 4.730 4.170 0.000 0.000 0.287 197 I C 0.013 176.231 176.117 0.169 0.000 1.042 197 I CA -0.543 60.840 61.300 0.138 0.000 1.067 197 I CB 2.301 40.404 38.000 0.171 0.000 1.233 197 I HN 0.843 nan 8.210 nan 0.000 0.431 198 T N 2.286 116.869 114.554 0.048 0.000 2.696 198 T HA 0.142 4.492 4.350 0.000 0.000 0.291 198 T C 0.534 174.842 174.700 -0.654 0.000 1.095 198 T CA -0.262 61.776 62.100 -0.104 0.000 1.026 198 T CB 1.889 70.780 68.868 0.039 0.000 1.390 198 T HN 0.690 nan 8.240 nan 0.000 0.513 199 Q N -0.074 119.152 119.800 -0.957 0.000 2.325 199 Q HA -0.160 4.180 4.340 0.000 0.000 0.211 199 Q C 1.797 177.684 176.000 -0.187 0.000 0.988 199 Q CA 1.969 57.288 55.803 -0.807 0.000 0.887 199 Q CB -0.418 28.127 28.738 -0.322 0.000 0.915 199 Q HN 0.673 nan 8.270 nan 0.000 0.440 200 A N -0.461 122.298 122.820 -0.102 0.000 2.067 200 A HA 0.338 4.658 4.320 0.000 0.000 0.217 200 A C 0.980 178.532 177.584 -0.053 0.000 1.156 200 A CA 1.209 53.232 52.037 -0.023 0.000 0.683 200 A CB -0.048 18.936 19.000 -0.028 0.000 0.808 200 A HN 0.566 nan 8.150 nan 0.000 0.455 201 G N -2.383 106.369 108.800 -0.079 0.000 2.316 201 G HA2 0.489 4.449 3.960 0.000 0.000 0.349 201 G HA3 0.489 4.449 3.960 0.000 0.000 0.349 201 G C -0.374 174.428 174.900 -0.163 0.000 1.274 201 G CA -0.328 44.567 45.100 -0.342 0.000 1.018 201 G HN 1.403 nan 8.290 nan 0.000 0.486 202 A N -0.750 121.954 122.820 -0.192 0.000 2.290 202 A HA 0.847 5.167 4.320 0.000 0.000 0.310 202 A C 0.035 177.551 177.584 -0.114 0.000 1.202 202 A CA 0.078 52.055 52.037 -0.100 0.000 0.837 202 A CB 1.035 19.983 19.000 -0.087 0.000 1.139 202 A HN 2.034 nan 8.150 nan 0.000 0.509 203 V N 2.263 122.123 119.914 -0.090 0.000 2.841 203 V HA 0.356 4.476 4.120 0.000 0.000 0.310 203 V C -0.452 175.584 176.094 -0.097 0.000 1.090 203 V CA -0.967 61.288 62.300 -0.076 0.000 0.930 203 V CB 1.645 33.461 31.823 -0.012 0.000 1.014 203 V HN 0.885 nan 8.190 nan 0.000 0.425 204 H N 1.858 120.935 119.070 0.011 0.000 2.767 204 H HA 0.338 4.894 4.556 0.000 0.000 0.316 204 H C -0.136 175.196 175.328 0.007 0.000 1.059 204 H CA 0.085 56.138 56.048 0.008 0.000 1.461 204 H CB 1.800 31.559 29.762 -0.006 0.000 1.475 204 H HN 0.465 nan 8.280 nan 0.000 0.531 205 V N 3.830 123.815 119.914 0.119 0.000 2.811 205 V HA -0.038 4.082 4.120 0.000 0.000 0.302 205 V C 0.805 176.936 176.094 0.061 0.000 1.063 205 V CA -0.246 62.097 62.300 0.070 0.000 1.088 205 V CB 1.165 33.020 31.823 0.052 0.000 0.982 205 V HN 0.861 nan 8.190 nan 0.000 0.485 206 S N 2.438 118.155 115.700 0.027 0.000 2.601 206 S HA 0.198 4.668 4.470 0.000 0.000 0.271 206 S C 0.981 175.567 174.600 -0.022 0.000 1.305 206 S CA -0.190 58.012 58.200 0.003 0.000 1.022 206 S CB 1.104 64.299 63.200 -0.009 0.000 0.940 206 S HN 0.834 nan 8.310 nan 0.000 0.525 207 E N 1.260 121.437 120.200 -0.037 0.000 2.160 207 E HA -0.234 4.116 4.350 0.000 0.000 0.195 207 E C 1.592 178.100 176.600 -0.153 0.000 0.991 207 E CA 1.618 57.973 56.400 -0.076 0.000 0.810 207 E CB -0.101 29.562 29.700 -0.061 0.000 0.742 207 E HN 0.844 nan 8.360 nan 0.000 0.466 208 E N -0.383 119.749 120.200 -0.113 0.000 2.023 208 E HA -0.172 4.178 4.350 0.000 0.000 0.196 208 E C 2.160 178.691 176.600 -0.115 0.000 1.003 208 E CA 1.844 58.170 56.400 -0.124 0.000 0.809 208 E CB -0.187 29.468 29.700 -0.074 0.000 0.755 208 E HN 0.295 nan 8.360 nan 0.000 0.449 209 T N 0.758 115.270 114.554 -0.070 0.000 2.778 209 T HA -0.168 4.182 4.350 0.000 0.000 0.269 209 T C 1.925 176.594 174.700 -0.052 0.000 1.050 209 T CA 1.748 63.819 62.100 -0.048 0.000 1.137 209 T CB -0.385 68.469 68.868 -0.024 0.000 0.860 209 T HN 0.193 nan 8.240 nan 0.000 0.468 210 T N 2.062 116.573 114.554 -0.070 0.000 2.706 210 T HA -0.092 4.258 4.350 0.000 0.000 0.255 210 T C 2.548 177.183 174.700 -0.108 0.000 1.048 210 T CA 1.543 63.615 62.100 -0.048 0.000 1.153 210 T CB -0.632 68.226 68.868 -0.016 0.000 0.865 210 T HN 0.613 nan 8.240 nan 0.000 0.414 211 S N 1.825 117.288 115.700 -0.394 0.000 2.374 211 S HA -0.207 4.263 4.470 0.000 0.000 0.227 211 S C 1.979 176.454 174.600 -0.207 0.000 1.037 211 S CA 1.187 58.972 58.200 -0.692 0.000 1.024 211 S CB -0.528 61.901 63.200 -1.286 0.000 0.861 211 S HN 0.307 nan 8.310 nan 0.000 0.456 212 E N 1.500 121.609 120.200 -0.152 0.000 2.017 212 E HA -0.039 4.311 4.350 0.000 0.000 0.193 212 E C 2.126 178.717 176.600 -0.015 0.000 0.997 212 E CA 1.312 57.673 56.400 -0.065 0.000 0.804 212 E CB -0.575 29.089 29.700 -0.060 0.000 0.757 212 E HN 0.585 nan 8.360 nan 0.000 0.448 213 L N 0.425 121.644 121.223 -0.008 0.000 2.189 213 L HA -0.243 4.097 4.340 0.000 0.000 0.214 213 L C 2.459 179.368 176.870 0.065 0.000 1.097 213 L CA 1.077 55.930 54.840 0.020 0.000 0.764 213 L CB -0.351 41.721 42.059 0.021 0.000 0.900 213 L HN 0.120 nan 8.230 nan 0.000 0.436 214 A N 0.185 123.070 122.820 0.109 0.000 1.855 214 A HA -0.205 4.115 4.320 0.000 0.000 0.215 214 A C 2.316 180.002 177.584 0.170 0.000 1.191 214 A CA 1.465 53.638 52.037 0.226 0.000 0.613 214 A CB -0.434 18.788 19.000 0.370 0.000 0.829 214 A HN 0.346 nan 8.150 nan 0.000 0.442 215 R N -0.863 119.712 120.500 0.125 0.000 2.081 215 R HA -0.132 4.208 4.340 0.000 0.000 0.235 215 R C 2.501 178.815 176.300 0.022 0.000 1.131 215 R CA 1.445 57.591 56.100 0.076 0.000 0.960 215 R CB -0.425 29.911 30.300 0.060 0.000 0.856 215 R HN 0.567 nan 8.270 nan 0.000 0.436 216 R N 1.399 121.909 120.500 0.016 0.000 2.105 216 R HA -0.134 4.206 4.340 0.000 0.000 0.239 216 R C 2.175 178.461 176.300 -0.023 0.000 1.135 216 R CA 1.449 57.546 56.100 -0.005 0.000 0.967 216 R CB -0.253 30.045 30.300 -0.004 0.000 0.861 216 R HN 0.215 nan 8.270 nan 0.000 0.442 217 I N 1.009 121.565 120.570 -0.024 0.000 2.226 217 I HA -0.168 4.002 4.170 0.000 0.000 0.245 217 I C 0.674 176.708 176.117 -0.139 0.000 1.100 217 I CA 0.527 61.785 61.300 -0.070 0.000 1.374 217 I CB -0.156 37.806 38.000 -0.062 0.000 1.057 217 I HN -0.101 nan 8.210 nan 0.000 0.413 218 V N 3.122 122.939 119.914 -0.162 0.000 2.442 218 V HA 0.144 4.264 4.120 0.000 0.000 0.272 218 V C 0.921 176.954 176.094 -0.102 0.000 0.989 218 V CA 0.131 62.323 62.300 -0.181 0.000 1.123 218 V CB -1.729 30.018 31.823 -0.126 0.000 1.008 218 V HN 0.537 nan 8.190 nan 0.000 0.469 219 A N 0.000 122.758 122.820 -0.104 0.000 2.254 219 A HA 0.000 4.320 4.320 0.000 0.000 0.244 219 A CA 0.000 51.997 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