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 3jyp_1_A DATA FIRST_RESID 2 DATA SEQUENCE NDSILLGLIG QGLDLSRTPA MHEAEGLAQG RATVYRRIDT LGSRASGQDL DATA SEQUENCE KTLLDAALYL GFNGLNITHP YKQAVLPLLD EVSEQATQLG AVNTVVIDAT DATA SEQUENCE GHTTGHNTDV SGFGRGMEEG LPNAKLDSVV QVGAGGVGNA VAYALVTHGV DATA SEQUENCE QKLQVADLDT SRAQALADVI NNAVGREAVV GVDARGIEDV IAAADGVVNA DATA SEQUENCE TPMGMPAHPG TAFDVSCLTK DHWVGDVVYM PIETELLKAA RALGCETLDG DATA SEQUENCE TRMAIHQAVD AFRLFTGLEP DVSRMRETFL SL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.516 175.510 0.009 0.000 1.280 2 N CA 0.000 53.059 53.050 0.014 0.000 0.885 2 N CB 0.000 38.496 38.487 0.015 0.000 1.341 3 D N 2.661 123.063 120.400 0.003 0.000 2.493 3 D HA 0.020 4.660 4.640 -0.000 0.000 0.240 3 D C 0.763 177.058 176.300 -0.010 0.000 1.142 3 D CA 0.749 54.746 54.000 -0.006 0.000 0.872 3 D CB 1.294 42.088 40.800 -0.010 0.000 1.173 3 D HN 0.472 nan 8.370 nan 0.000 0.467 4 S N 1.704 117.393 115.700 -0.019 0.000 2.584 4 S HA 0.375 4.845 4.470 -0.000 0.000 0.270 4 S C 0.293 174.863 174.600 -0.051 0.000 1.346 4 S CA -0.627 57.557 58.200 -0.026 0.000 1.018 4 S CB 0.721 63.900 63.200 -0.035 0.000 0.899 4 S HN 0.370 nan 8.310 nan 0.000 0.542 5 I N 1.519 122.055 120.570 -0.056 0.000 2.509 5 I HA 0.456 4.625 4.170 -0.000 0.000 0.293 5 I C -1.074 174.945 176.117 -0.163 0.000 1.020 5 I CA -0.901 60.342 61.300 -0.094 0.000 1.088 5 I CB 1.863 39.837 38.000 -0.044 0.000 1.267 5 I HN 0.515 nan 8.210 nan 0.000 0.430 6 L N 7.983 129.036 121.223 -0.283 0.000 2.376 6 L HA 0.688 5.028 4.340 -0.000 0.000 0.275 6 L C -1.409 175.093 176.870 -0.614 0.000 0.987 6 L CA -0.121 54.412 54.840 -0.512 0.000 0.828 6 L CB 1.235 42.885 42.059 -0.682 0.000 1.249 6 L HN 0.474 nan 8.230 nan 0.000 0.409 7 L N 3.849 124.720 121.223 -0.588 0.000 2.359 7 L HA 1.035 5.375 4.340 -0.000 0.000 0.256 7 L C 0.058 176.596 176.870 -0.553 0.000 1.026 7 L CA -0.652 53.825 54.840 -0.606 0.000 0.828 7 L CB 2.345 43.957 42.059 -0.746 0.000 1.406 7 L HN 0.710 nan 8.230 nan 0.000 0.413 8 G N 0.425 108.846 108.800 -0.630 0.000 2.649 8 G HA2 0.612 4.572 3.960 -0.000 0.000 0.290 8 G HA3 0.612 4.572 3.960 -0.000 0.000 0.290 8 G C -2.517 172.121 174.900 -0.436 0.000 1.426 8 G CA -0.513 44.269 45.100 -0.531 0.000 0.794 8 G HN 0.334 nan 8.290 nan 0.000 0.483 9 L N 0.533 121.720 121.223 -0.060 0.000 2.372 9 L HA 0.704 5.044 4.340 -0.000 0.000 0.274 9 L C -0.844 176.083 176.870 0.095 0.000 0.988 9 L CA -0.744 54.184 54.840 0.148 0.000 0.833 9 L CB 1.247 43.535 42.059 0.380 0.000 1.236 9 L HN 0.443 nan 8.230 nan 0.000 0.410 10 I N 5.418 126.029 120.570 0.068 0.000 2.331 10 I HA 0.807 4.976 4.170 -0.000 0.000 0.292 10 I C 0.715 176.966 176.117 0.222 0.000 0.998 10 I CA -0.093 61.241 61.300 0.056 0.000 1.267 10 I CB 1.113 39.061 38.000 -0.086 0.000 1.386 10 I HN 0.809 nan 8.210 nan 0.000 0.476 11 G N 5.036 114.006 108.800 0.283 0.000 2.340 11 G HA2 0.297 4.257 3.960 -0.000 0.000 0.299 11 G HA3 0.297 4.257 3.960 -0.000 0.000 0.299 11 G C -1.926 173.118 174.900 0.240 0.000 1.291 11 G CA -0.684 44.615 45.100 0.331 0.000 0.841 11 G HN 0.448 nan 8.290 nan 0.000 0.500 12 Q N -0.599 119.283 119.800 0.138 0.000 2.333 12 Q HA 0.520 4.860 4.340 -0.000 0.000 0.267 12 Q C 0.332 176.401 176.000 0.114 0.000 1.012 12 Q CA -0.135 55.734 55.803 0.110 0.000 0.824 12 Q CB 2.046 30.816 28.738 0.053 0.000 1.290 12 Q HN 2.077 nan 8.270 nan 0.000 0.449 13 G N 2.450 111.309 108.800 0.097 0.000 2.368 13 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.290 13 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.290 13 G C 0.071 175.026 174.900 0.093 0.000 1.098 13 G CA -0.122 45.029 45.100 0.085 0.000 1.073 13 G HN 0.642 nan 8.290 nan 0.000 0.511 14 L N -0.685 120.597 121.223 0.098 0.000 2.640 14 L HA 0.175 4.515 4.340 -0.000 0.000 0.230 14 L C 1.908 178.835 176.870 0.094 0.000 1.123 14 L CA -0.060 54.846 54.840 0.111 0.000 0.900 14 L CB 0.021 42.158 42.059 0.130 0.000 1.146 14 L HN 0.135 nan 8.230 nan 0.000 0.484 15 D N 1.207 121.652 120.400 0.074 0.000 2.149 15 D HA -0.149 4.491 4.640 -0.000 0.000 0.198 15 D C 2.020 178.352 176.300 0.053 0.000 0.990 15 D CA 1.462 55.498 54.000 0.060 0.000 0.839 15 D CB 0.103 40.930 40.800 0.046 0.000 0.948 15 D HN 0.318 nan 8.370 nan 0.000 0.460 16 L N 0.049 121.306 121.223 0.056 0.000 2.592 16 L HA 0.107 4.446 4.340 -0.000 0.000 0.227 16 L C 0.979 177.886 176.870 0.062 0.000 1.127 16 L CA -0.252 54.616 54.840 0.048 0.000 0.884 16 L CB 0.030 42.116 42.059 0.045 0.000 1.065 16 L HN -0.158 nan 8.230 nan 0.000 0.457 17 S N 0.656 116.404 115.700 0.081 0.000 2.552 17 S HA 0.041 4.510 4.470 -0.000 0.000 0.289 17 S C 1.311 175.921 174.600 0.017 0.000 1.304 17 S CA -0.125 58.127 58.200 0.087 0.000 1.063 17 S CB 0.535 63.799 63.200 0.107 0.000 0.848 17 S HN 0.326 nan 8.310 nan 0.000 0.499 18 R N 2.735 123.221 120.500 -0.024 0.000 2.317 18 R HA 0.042 4.382 4.340 -0.000 0.000 0.208 18 R C 1.783 178.052 176.300 -0.052 0.000 0.914 18 R CA 0.540 56.572 56.100 -0.113 0.000 1.060 18 R CB -0.246 29.832 30.300 -0.370 0.000 1.015 18 R HN 0.592 nan 8.270 nan 0.000 0.498 19 T N 1.664 116.202 114.554 -0.026 0.000 2.737 19 T HA -0.045 4.305 4.350 -0.000 0.000 0.265 19 T C -1.072 173.441 174.700 -0.311 0.000 1.038 19 T CA 1.050 63.114 62.100 -0.060 0.000 1.144 19 T CB -0.700 68.174 68.868 0.010 0.000 0.866 19 T HN 0.138 nan 8.240 nan 0.000 0.434 20 P HA -0.043 nan 4.420 nan 0.000 0.215 20 P C 1.493 178.704 177.300 -0.148 0.000 1.157 20 P CA 1.302 64.097 63.100 -0.508 0.000 0.868 20 P CB -0.198 31.459 31.700 -0.071 0.000 0.788 21 A N -1.085 121.687 122.820 -0.079 0.000 1.902 21 A HA -0.197 4.122 4.320 -0.000 0.000 0.217 21 A C 2.234 179.796 177.584 -0.036 0.000 1.181 21 A CA 1.847 53.863 52.037 -0.035 0.000 0.623 21 A CB -1.467 17.506 19.000 -0.046 0.000 0.818 21 A HN 0.094 nan 8.150 nan 0.000 0.443 22 M N -1.336 118.228 119.600 -0.061 0.000 2.080 22 M HA -0.173 4.307 4.480 -0.000 0.000 0.260 22 M C 2.195 178.409 176.300 -0.143 0.000 1.068 22 M CA 1.597 56.829 55.300 -0.114 0.000 1.109 22 M CB -0.662 31.852 32.600 -0.143 0.000 1.342 22 M HN 0.530 nan 8.290 nan 0.000 0.405 23 H N -0.362 118.693 119.070 -0.026 0.000 2.363 23 H HA -0.067 4.489 4.556 -0.000 0.000 0.301 23 H C 1.949 177.385 175.328 0.179 0.000 1.074 23 H CA 1.288 57.438 56.048 0.171 0.000 1.354 23 H CB -0.144 29.843 29.762 0.376 0.000 1.397 23 H HN 0.509 nan 8.280 nan 0.000 0.516 24 E N 0.694 121.034 120.200 0.232 0.000 2.077 24 E HA -0.126 4.223 4.350 -0.000 0.000 0.193 24 E C 2.431 179.086 176.600 0.092 0.000 0.989 24 E CA 0.821 57.322 56.400 0.167 0.000 0.800 24 E CB 0.009 29.781 29.700 0.119 0.000 0.746 24 E HN 0.368 nan 8.360 nan 0.000 0.452 25 A N 1.237 124.073 122.820 0.028 0.000 1.898 25 A HA -0.206 4.114 4.320 -0.000 0.000 0.216 25 A C 2.044 179.597 177.584 -0.052 0.000 1.181 25 A CA 1.622 53.649 52.037 -0.017 0.000 0.620 25 A CB -0.294 18.679 19.000 -0.046 0.000 0.819 25 A HN 0.121 nan 8.150 nan 0.000 0.442 26 E N 0.043 120.162 120.200 -0.135 0.000 2.107 26 E HA 0.010 4.360 4.350 -0.000 0.000 0.191 26 E C 1.974 178.516 176.600 -0.098 0.000 0.982 26 E CA 1.343 57.567 56.400 -0.294 0.000 0.809 26 E CB -0.750 28.495 29.700 -0.758 0.000 0.756 26 E HN 0.380 nan 8.360 nan 0.000 0.459 27 G N 0.856 109.763 108.800 0.178 0.000 2.446 27 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.217 27 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.217 27 G C 1.516 176.515 174.900 0.165 0.000 1.168 27 G CA 0.989 46.300 45.100 0.351 0.000 0.771 27 G HN 0.348 nan 8.290 nan 0.000 0.551 28 L N 1.288 122.570 121.223 0.099 0.000 2.083 28 L HA 0.130 4.469 4.340 -0.000 0.000 0.209 28 L C 3.100 179.993 176.870 0.038 0.000 1.083 28 L CA 1.985 56.859 54.840 0.058 0.000 0.752 28 L CB -0.546 41.537 42.059 0.039 0.000 0.899 28 L HN 0.249 nan 8.230 nan 0.000 0.433 29 A N -1.578 121.251 122.820 0.016 0.000 2.019 29 A HA -0.187 4.133 4.320 -0.000 0.000 0.219 29 A C 1.945 179.540 177.584 0.018 0.000 1.164 29 A CA 1.390 53.426 52.037 -0.002 0.000 0.644 29 A CB -0.395 18.581 19.000 -0.041 0.000 0.805 29 A HN 0.654 nan 8.150 nan 0.000 0.449 30 Q N -1.380 118.453 119.800 0.054 0.000 2.222 30 Q HA 0.288 4.628 4.340 -0.000 0.000 0.206 30 Q C 0.746 176.790 176.000 0.074 0.000 0.877 30 Q CA 0.270 56.120 55.803 0.078 0.000 0.958 30 Q CB 0.297 29.121 28.738 0.143 0.000 1.075 30 Q HN 0.835 nan 8.270 nan 0.000 0.483 31 G N 2.238 111.073 108.800 0.058 0.000 2.147 31 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.244 31 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.244 31 G C -0.230 174.699 174.900 0.049 0.000 1.005 31 G CA -0.233 44.894 45.100 0.045 0.000 0.713 31 G HN 0.106 nan 8.290 nan 0.000 0.515 32 R N -0.083 120.458 120.500 0.069 0.000 2.409 32 R HA 0.693 5.032 4.340 -0.000 0.000 0.313 32 R C 0.354 176.692 176.300 0.064 0.000 0.953 32 R CA -0.178 55.961 56.100 0.064 0.000 0.849 32 R CB 1.296 31.648 30.300 0.087 0.000 1.171 32 R HN 0.777 nan 8.270 nan 0.000 0.458 33 A N 2.557 125.399 122.820 0.038 0.000 2.524 33 A HA 0.328 4.648 4.320 -0.000 0.000 0.250 33 A C -0.179 177.425 177.584 0.034 0.000 1.078 33 A CA 0.518 52.574 52.037 0.032 0.000 0.761 33 A CB 0.095 19.102 19.000 0.013 0.000 1.012 33 A HN 0.586 nan 8.150 nan 0.000 0.500 34 T N 2.503 117.090 114.554 0.056 0.000 2.879 34 T HA 0.484 4.834 4.350 -0.000 0.000 0.290 34 T C -0.646 174.090 174.700 0.060 0.000 0.993 34 T CA -0.353 61.789 62.100 0.070 0.000 0.975 34 T CB 1.386 70.354 68.868 0.166 0.000 0.981 34 T HN 0.428 nan 8.240 nan 0.000 0.439 35 V N 3.899 123.815 119.914 0.002 0.000 2.459 35 V HA 0.471 4.591 4.120 -0.000 0.000 0.295 35 V C -1.204 174.902 176.094 0.020 0.000 1.029 35 V CA -0.805 61.496 62.300 0.001 0.000 0.874 35 V CB 1.400 33.175 31.823 -0.079 0.000 0.985 35 V HN 0.904 nan 8.190 nan 0.000 0.438 36 Y N 5.601 125.893 120.300 -0.013 0.000 2.363 36 Y HA 0.557 5.107 4.550 -0.000 0.000 0.325 36 Y C 0.174 176.101 175.900 0.044 0.000 0.984 36 Y CA -0.843 57.260 58.100 0.005 0.000 1.248 36 Y CB 0.702 39.194 38.460 0.053 0.000 1.116 36 Y HN 0.481 nan 8.280 nan 0.000 0.470 37 R N 5.055 125.632 120.500 0.128 0.000 2.368 37 R HA 0.382 4.722 4.340 -0.000 0.000 0.302 37 R C -0.390 176.029 176.300 0.198 0.000 1.002 37 R CA -0.834 55.372 56.100 0.177 0.000 0.929 37 R CB 1.357 31.749 30.300 0.153 0.000 1.073 37 R HN 0.804 nan 8.270 nan 0.000 0.464 38 R N 2.242 122.867 120.500 0.209 0.000 2.537 38 R HA 0.180 4.519 4.340 -0.000 0.000 0.280 38 R C 0.168 176.530 176.300 0.103 0.000 1.058 38 R CA 0.400 56.603 56.100 0.171 0.000 1.057 38 R CB 0.344 30.732 30.300 0.147 0.000 0.973 38 R HN 0.471 nan 8.270 nan 0.000 0.438 39 I N 2.210 122.825 120.570 0.074 0.000 2.668 39 I HA 0.099 4.268 4.170 -0.000 0.000 0.276 39 I C -0.605 175.540 176.117 0.047 0.000 1.139 39 I CA -0.405 60.907 61.300 0.021 0.000 1.133 39 I CB 1.022 38.984 38.000 -0.064 0.000 1.327 39 I HN 0.429 nan 8.210 nan 0.000 0.520 40 D N 3.544 123.983 120.400 0.064 0.000 2.359 40 D HA 0.125 4.765 4.640 -0.000 0.000 0.230 40 D C 1.301 177.648 176.300 0.078 0.000 1.118 40 D CA -0.224 53.829 54.000 0.088 0.000 0.844 40 D CB 1.557 42.408 40.800 0.084 0.000 1.059 40 D HN 0.507 nan 8.370 nan 0.000 0.493 41 T N 1.219 115.840 114.554 0.111 0.000 3.160 41 T HA 0.024 4.374 4.350 -0.000 0.000 0.257 41 T C 1.729 176.477 174.700 0.081 0.000 1.147 41 T CA 0.230 62.389 62.100 0.098 0.000 1.064 41 T CB -0.141 68.822 68.868 0.159 0.000 0.949 41 T HN 0.406 nan 8.240 nan 0.000 0.526 42 L N 0.252 121.520 121.223 0.076 0.000 2.567 42 L HA 0.388 4.728 4.340 -0.000 0.000 0.225 42 L C 1.643 178.542 176.870 0.047 0.000 1.119 42 L CA -0.239 54.636 54.840 0.057 0.000 0.871 42 L CB -0.381 41.712 42.059 0.057 0.000 1.036 42 L HN 0.387 nan 8.230 nan 0.000 0.459 43 G N -0.470 108.359 108.800 0.048 0.000 2.531 43 G HA2 0.245 4.204 3.960 -0.000 0.000 0.313 43 G HA3 0.245 4.204 3.960 -0.000 0.000 0.313 43 G C 0.967 175.886 174.900 0.033 0.000 1.238 43 G CA 0.301 45.425 45.100 0.041 0.000 0.994 43 G HN 0.121 nan 8.290 nan 0.000 0.493 44 S N -0.576 115.142 115.700 0.029 0.000 2.399 44 S HA -0.101 4.369 4.470 -0.000 0.000 0.231 44 S C 2.133 176.746 174.600 0.021 0.000 1.022 44 S CA 0.792 59.006 58.200 0.024 0.000 0.983 44 S CB -0.143 63.071 63.200 0.022 0.000 0.803 44 S HN 0.424 nan 8.310 nan 0.000 0.480 45 R N 1.866 122.380 120.500 0.023 0.000 2.055 45 R HA 0.296 4.636 4.340 -0.000 0.000 0.226 45 R C 2.267 178.572 176.300 0.009 0.000 1.135 45 R CA 1.497 57.608 56.100 0.017 0.000 0.959 45 R CB -1.339 28.974 30.300 0.022 0.000 0.854 45 R HN 0.578 nan 8.270 nan 0.000 0.431 46 A N 0.353 123.178 122.820 0.009 0.000 2.390 46 A HA 0.223 4.542 4.320 -0.000 0.000 0.232 46 A C 0.359 177.946 177.584 0.004 0.000 1.233 46 A CA -0.256 51.779 52.037 -0.005 0.000 0.907 46 A CB 0.222 19.212 19.000 -0.016 0.000 0.967 46 A HN 0.073 nan 8.150 nan 0.000 0.512 47 S N -0.286 115.424 115.700 0.017 0.000 2.558 47 S HA 0.392 4.861 4.470 -0.000 0.000 0.288 47 S C 1.515 176.125 174.600 0.016 0.000 1.318 47 S CA 1.043 59.258 58.200 0.024 0.000 1.056 47 S CB 0.603 63.819 63.200 0.026 0.000 0.853 47 S HN 1.564 nan 8.310 nan 0.000 0.505 48 G N 2.055 110.868 108.800 0.021 0.000 2.225 48 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.254 48 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.254 48 G C -0.076 174.825 174.900 0.002 0.000 0.988 48 G CA -0.191 44.917 45.100 0.014 0.000 0.625 48 G HN 0.596 nan 8.290 nan 0.000 0.527 49 Q N 1.551 121.345 119.800 -0.011 0.000 2.259 49 Q HA 0.416 4.756 4.340 -0.000 0.000 0.249 49 Q C -0.152 175.815 176.000 -0.056 0.000 0.914 49 Q CA -0.326 55.455 55.803 -0.036 0.000 0.904 49 Q CB 0.957 29.662 28.738 -0.055 0.000 1.213 49 Q HN 0.436 nan 8.270 nan 0.000 0.428 50 D N 1.551 121.913 120.400 -0.063 0.000 2.362 50 D HA -0.031 4.609 4.640 -0.000 0.000 0.242 50 D C 1.315 177.514 176.300 -0.169 0.000 1.132 50 D CA -0.348 53.602 54.000 -0.083 0.000 0.907 50 D CB 1.098 41.864 40.800 -0.056 0.000 1.195 50 D HN 0.334 nan 8.370 nan 0.000 0.429 51 L N 2.767 123.846 121.223 -0.240 0.000 2.043 51 L HA -0.252 4.087 4.340 -0.000 0.000 0.212 51 L C 2.019 178.741 176.870 -0.246 0.000 1.075 51 L CA 2.017 56.634 54.840 -0.372 0.000 0.752 51 L CB -0.485 41.334 42.059 -0.400 0.000 0.891 51 L HN 0.305 nan 8.230 nan 0.000 0.432 52 K N -1.043 119.259 120.400 -0.163 0.000 2.097 52 K HA -0.135 4.185 4.320 -0.000 0.000 0.206 52 K C 1.857 178.370 176.600 -0.146 0.000 1.049 52 K CA 2.163 58.369 56.287 -0.135 0.000 0.933 52 K CB -0.665 31.783 32.500 -0.086 0.000 0.717 52 K HN 0.435 nan 8.250 nan 0.000 0.442 53 T N 1.120 115.596 114.554 -0.129 0.000 2.746 53 T HA -0.066 4.284 4.350 -0.000 0.000 0.267 53 T C 1.670 176.267 174.700 -0.171 0.000 1.039 53 T CA 1.540 63.572 62.100 -0.113 0.000 1.142 53 T CB -0.161 68.660 68.868 -0.077 0.000 0.866 53 T HN 0.130 nan 8.240 nan 0.000 0.444 54 L N 0.209 121.308 121.223 -0.207 0.000 2.072 54 L HA 0.024 4.364 4.340 -0.000 0.000 0.205 54 L C 2.431 179.111 176.870 -0.317 0.000 1.079 54 L CA 0.573 55.261 54.840 -0.253 0.000 0.752 54 L CB -0.549 41.352 42.059 -0.263 0.000 0.906 54 L HN 0.203 nan 8.230 nan 0.000 0.436 55 L N 0.144 121.189 121.223 -0.295 0.000 2.017 55 L HA -0.233 4.106 4.340 -0.000 0.000 0.208 55 L C 2.061 178.711 176.870 -0.367 0.000 1.073 55 L CA 1.955 56.615 54.840 -0.299 0.000 0.745 55 L CB -0.708 41.214 42.059 -0.229 0.000 0.894 55 L HN 0.181 nan 8.230 nan 0.000 0.432 56 D N -0.077 120.089 120.400 -0.390 0.000 2.123 56 D HA -0.177 4.463 4.640 -0.000 0.000 0.196 56 D C 2.220 177.919 176.300 -1.002 0.000 0.992 56 D CA 1.567 55.174 54.000 -0.655 0.000 0.833 56 D CB -0.293 40.220 40.800 -0.479 0.000 0.954 56 D HN 0.512 nan 8.370 nan 0.000 0.455 57 A N 1.136 123.613 122.820 -0.573 0.000 1.892 57 A HA -0.154 4.166 4.320 -0.000 0.000 0.218 57 A C 2.345 179.709 177.584 -0.367 0.000 1.188 57 A CA 2.628 54.449 52.037 -0.361 0.000 0.631 57 A CB -0.855 18.020 19.000 -0.208 0.000 0.822 57 A HN 0.255 nan 8.150 nan 0.000 0.447 58 A N -0.325 122.197 122.820 -0.495 0.000 1.933 58 A HA -0.035 4.284 4.320 -0.000 0.000 0.218 58 A C 2.168 179.627 177.584 -0.209 0.000 1.175 58 A CA 1.510 53.197 52.037 -0.583 0.000 0.628 58 A CB -0.595 17.945 19.000 -0.767 0.000 0.814 58 A HN 0.507 nan 8.150 nan 0.000 0.444 59 L N -1.873 119.178 121.223 -0.286 0.000 1.994 59 L HA -0.203 4.137 4.340 -0.000 0.000 0.208 59 L C 2.610 179.477 176.870 -0.005 0.000 1.071 59 L CA 1.471 56.217 54.840 -0.157 0.000 0.745 59 L CB -1.009 40.909 42.059 -0.235 0.000 0.892 59 L HN 0.425 nan 8.230 nan 0.000 0.431 60 Y N 0.227 120.523 120.300 -0.006 0.000 2.224 60 Y HA -0.155 4.395 4.550 -0.001 0.000 0.289 60 Y C 2.349 178.270 175.900 0.036 0.000 1.146 60 Y CA 0.662 58.766 58.100 0.007 0.000 1.182 60 Y CB -0.889 37.566 38.460 -0.008 0.000 0.983 60 Y HN 0.110 nan 8.280 nan 0.000 0.524 61 L N -1.256 120.090 121.223 0.205 0.000 2.591 61 L HA 0.224 4.564 4.340 -0.000 0.000 0.228 61 L C 1.529 178.510 176.870 0.184 0.000 1.133 61 L CA 0.729 55.691 54.840 0.204 0.000 0.880 61 L CB -0.359 41.861 42.059 0.268 0.000 1.033 61 L HN 0.418 nan 8.230 nan 0.000 0.450 62 G N -0.584 108.318 108.800 0.170 0.000 2.130 62 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.216 62 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.216 62 G C 0.053 174.981 174.900 0.046 0.000 0.999 62 G CA -0.655 44.495 45.100 0.084 0.000 0.686 62 G HN 0.069 nan 8.290 nan 0.000 0.515 63 F N 0.667 120.560 119.950 -0.095 0.000 2.506 63 F HA 0.314 4.841 4.527 -0.000 0.000 0.351 63 F C 1.561 177.274 175.800 -0.146 0.000 1.136 63 F CA 0.524 58.434 58.000 -0.150 0.000 1.298 63 F CB 0.606 39.492 39.000 -0.191 0.000 1.145 63 F HN 0.102 nan 8.300 nan 0.000 0.593 64 N N 0.175 118.821 118.700 -0.090 0.000 2.325 64 N HA 0.317 5.057 4.740 -0.000 0.000 0.182 64 N C 0.222 175.643 175.510 -0.148 0.000 1.088 64 N CA 0.251 53.240 53.050 -0.101 0.000 0.879 64 N CB 0.544 38.946 38.487 -0.142 0.000 0.983 64 N HN 0.695 nan 8.380 nan 0.000 0.471 65 G N -0.215 108.416 108.800 -0.282 0.000 2.489 65 G HA2 0.546 4.505 3.960 -0.000 0.000 0.291 65 G HA3 0.546 4.505 3.960 -0.000 0.000 0.291 65 G C -2.144 172.468 174.900 -0.479 0.000 1.487 65 G CA -0.735 44.087 45.100 -0.464 0.000 0.795 65 G HN -0.032 nan 8.290 nan 0.000 0.513 66 L N 0.694 121.797 121.223 -0.200 0.000 2.409 66 L HA 0.522 4.862 4.340 -0.000 0.000 0.262 66 L C -0.586 176.417 176.870 0.221 0.000 0.992 66 L CA -1.224 53.557 54.840 -0.099 0.000 0.817 66 L CB 2.562 44.572 42.059 -0.082 0.000 1.350 66 L HN 0.423 nan 8.230 nan 0.000 0.411 67 N N 2.086 120.924 118.700 0.230 0.000 2.489 67 N HA 0.587 5.327 4.740 -0.000 0.000 0.284 67 N C -1.073 174.553 175.510 0.194 0.000 1.158 67 N CA -0.428 52.804 53.050 0.303 0.000 0.965 67 N CB 2.243 40.966 38.487 0.393 0.000 1.195 67 N HN 0.279 nan 8.380 nan 0.000 0.506 68 I N 0.543 121.229 120.570 0.193 0.000 2.499 68 I HA 0.301 4.471 4.170 -0.000 0.000 0.288 68 I C 0.606 176.842 176.117 0.197 0.000 1.048 68 I CA -0.321 61.085 61.300 0.176 0.000 1.062 68 I CB 1.334 39.422 38.000 0.147 0.000 1.238 68 I HN 0.374 nan 8.210 nan 0.000 0.426 69 T N 3.295 117.979 114.554 0.217 0.000 2.724 69 T HA 0.373 4.722 4.350 -0.000 0.000 0.274 69 T C -0.588 174.206 174.700 0.158 0.000 0.984 69 T CA -0.395 61.823 62.100 0.196 0.000 1.024 69 T CB 0.969 69.957 68.868 0.200 0.000 1.320 69 T HN 0.690 nan 8.240 nan 0.000 0.555 70 H N 2.046 121.131 119.070 0.025 0.000 3.064 70 H HA 0.203 4.758 4.556 -0.001 0.000 0.329 70 H C -1.827 173.347 175.328 -0.257 0.000 1.020 70 H CA -0.613 55.383 56.048 -0.087 0.000 1.402 70 H CB 0.967 30.699 29.762 -0.050 0.000 1.379 70 H HN 0.178 nan 8.280 nan 0.000 0.594 71 P HA 0.045 nan 4.420 nan 0.000 0.248 71 P C -0.774 176.118 177.300 -0.680 0.000 1.708 71 P CA 0.191 62.581 63.100 -1.184 0.000 1.062 71 P CB -0.073 30.890 31.700 -1.228 0.000 1.562 72 Y N -0.462 119.780 120.300 -0.097 0.000 2.481 72 Y HA 0.299 4.849 4.550 -0.001 0.000 0.247 72 Y C 2.034 177.931 175.900 -0.005 0.000 1.151 72 Y CA -0.254 57.818 58.100 -0.047 0.000 1.238 72 Y CB 0.009 38.447 38.460 -0.037 0.000 1.179 72 Y HN -0.102 nan 8.280 nan 0.000 0.524 73 K N 0.257 120.728 120.400 0.120 0.000 2.211 73 K HA -0.149 4.170 4.320 -0.000 0.000 0.203 73 K C 1.454 178.105 176.600 0.086 0.000 1.050 73 K CA 1.407 57.762 56.287 0.113 0.000 0.945 73 K CB 0.043 32.609 32.500 0.110 0.000 0.732 73 K HN 0.487 nan 8.250 nan 0.000 0.451 74 Q N -0.074 119.766 119.800 0.067 0.000 2.165 74 Q HA 0.065 4.405 4.340 -0.000 0.000 0.197 74 Q C 2.169 178.198 176.000 0.048 0.000 0.952 74 Q CA 0.790 56.623 55.803 0.049 0.000 0.848 74 Q CB 0.015 28.774 28.738 0.035 0.000 0.931 74 Q HN 0.264 nan 8.270 nan 0.000 0.470 75 A N 0.708 123.567 122.820 0.065 0.000 2.019 75 A HA -0.131 4.189 4.320 -0.000 0.000 0.219 75 A C 2.203 179.814 177.584 0.045 0.000 1.164 75 A CA 1.167 53.243 52.037 0.065 0.000 0.644 75 A CB -0.683 18.387 19.000 0.117 0.000 0.805 75 A HN 0.261 nan 8.150 nan 0.000 0.449 76 V N -0.599 119.347 119.914 0.053 0.000 2.667 76 V HA -0.151 3.968 4.120 -0.000 0.000 0.252 76 V C 2.298 178.392 176.094 -0.001 0.000 1.065 76 V CA 1.704 64.013 62.300 0.015 0.000 1.083 76 V CB -0.524 31.315 31.823 0.026 0.000 0.692 76 V HN 0.496 nan 8.190 nan 0.000 0.468 77 L N 1.220 122.449 121.223 0.010 0.000 1.990 77 L HA -0.098 4.241 4.340 -0.000 0.000 0.213 77 L C 0.034 176.895 176.870 -0.016 0.000 1.072 77 L CA 2.757 57.596 54.840 -0.001 0.000 0.755 77 L CB -1.906 40.158 42.059 0.007 0.000 0.889 77 L HN 0.351 nan 8.230 nan 0.000 0.432 78 P HA -0.112 nan 4.420 nan 0.000 0.230 78 P C 1.586 178.867 177.300 -0.032 0.000 1.158 78 P CA 1.194 64.282 63.100 -0.019 0.000 0.769 78 P CB 0.040 31.733 31.700 -0.012 0.000 0.807 79 L N -1.681 119.518 121.223 -0.040 0.000 2.509 79 L HA 0.124 4.464 4.340 -0.000 0.000 0.222 79 L C 1.284 178.108 176.870 -0.076 0.000 1.123 79 L CA 0.110 54.915 54.840 -0.058 0.000 0.856 79 L CB -0.327 41.691 42.059 -0.069 0.000 0.985 79 L HN -0.074 nan 8.230 nan 0.000 0.456 80 L N -0.456 120.723 121.223 -0.074 0.000 2.360 80 L HA 0.209 4.549 4.340 -0.000 0.000 0.271 80 L C 0.913 177.704 176.870 -0.130 0.000 1.057 80 L CA -0.622 54.155 54.840 -0.104 0.000 0.803 80 L CB 1.078 43.087 42.059 -0.082 0.000 1.207 80 L HN -0.031 nan 8.230 nan 0.000 0.445 81 D N 0.163 120.425 120.400 -0.229 0.000 2.117 81 D HA -0.037 4.602 4.640 -0.000 0.000 0.198 81 D C 0.269 176.483 176.300 -0.144 0.000 0.982 81 D CA 1.429 55.267 54.000 -0.270 0.000 0.828 81 D CB 0.486 40.878 40.800 -0.680 0.000 0.967 81 D HN 0.432 nan 8.370 nan 0.000 0.464 82 E N -0.206 119.918 120.200 -0.127 0.000 2.383 82 E HA 0.471 4.821 4.350 -0.000 0.000 0.275 82 E C -0.959 175.604 176.600 -0.062 0.000 0.918 82 E CA -0.759 55.627 56.400 -0.023 0.000 0.764 82 E CB 3.271 33.031 29.700 0.099 0.000 1.252 82 E HN -0.254 nan 8.360 nan 0.000 0.449 83 V N 1.168 121.046 119.914 -0.060 0.000 2.686 83 V HA 0.291 4.411 4.120 -0.000 0.000 0.306 83 V C 0.284 176.322 176.094 -0.093 0.000 1.065 83 V CA -1.005 61.240 62.300 -0.092 0.000 0.894 83 V CB 1.925 33.720 31.823 -0.046 0.000 1.004 83 V HN 0.813 nan 8.190 nan 0.000 0.424 84 S N 2.854 118.454 115.700 -0.167 0.000 2.569 84 S HA 0.117 4.587 4.470 -0.000 0.000 0.274 84 S C 0.932 175.531 174.600 -0.001 0.000 1.353 84 S CA -0.035 58.111 58.200 -0.090 0.000 1.023 84 S CB 0.821 63.976 63.200 -0.075 0.000 0.876 84 S HN 0.717 nan 8.310 nan 0.000 0.540 85 E N 1.202 121.421 120.200 0.031 0.000 2.077 85 E HA -0.148 4.201 4.350 -0.000 0.000 0.193 85 E C 2.212 178.875 176.600 0.106 0.000 0.989 85 E CA 1.515 57.949 56.400 0.057 0.000 0.800 85 E CB -0.415 29.318 29.700 0.055 0.000 0.746 85 E HN 0.790 nan 8.360 nan 0.000 0.452 86 Q N -0.141 119.733 119.800 0.125 0.000 2.050 86 Q HA -0.081 4.258 4.340 -0.000 0.000 0.202 86 Q C 2.153 178.311 176.000 0.264 0.000 0.980 86 Q CA 1.406 57.345 55.803 0.227 0.000 0.840 86 Q CB -0.154 28.624 28.738 0.067 0.000 0.898 86 Q HN 0.208 nan 8.270 nan 0.000 0.424 87 A N 0.473 123.381 122.820 0.146 0.000 1.930 87 A HA -0.149 4.171 4.320 -0.000 0.000 0.217 87 A C 2.231 179.868 177.584 0.089 0.000 1.175 87 A CA 1.722 53.831 52.037 0.120 0.000 0.627 87 A CB -0.715 18.325 19.000 0.067 0.000 0.815 87 A HN 0.299 nan 8.150 nan 0.000 0.443 88 T N -0.018 114.575 114.554 0.064 0.000 2.708 88 T HA -0.143 4.207 4.350 -0.000 0.000 0.266 88 T C 2.090 176.812 174.700 0.037 0.000 1.037 88 T CA 1.600 63.723 62.100 0.039 0.000 1.146 88 T CB -0.219 68.666 68.868 0.027 0.000 0.865 88 T HN 0.442 nan 8.240 nan 0.000 0.435 89 Q N 0.418 120.252 119.800 0.057 0.000 2.123 89 Q HA 0.098 4.438 4.340 -0.000 0.000 0.199 89 Q C 2.330 178.289 176.000 -0.068 0.000 0.966 89 Q CA 0.725 56.528 55.803 0.000 0.000 0.845 89 Q CB -0.700 28.046 28.738 0.014 0.000 0.907 89 Q HN 0.364 nan 8.270 nan 0.000 0.439 90 L N 0.070 121.288 121.223 -0.008 0.000 2.201 90 L HA 0.054 4.394 4.340 -0.000 0.000 0.212 90 L C 0.978 177.847 176.870 -0.002 0.000 1.105 90 L CA 1.944 56.762 54.840 -0.037 0.000 0.775 90 L CB -0.495 41.652 42.059 0.147 0.000 0.913 90 L HN 0.439 nan 8.230 nan 0.000 0.440 91 G N -1.080 107.733 108.800 0.023 0.000 2.160 91 G HA2 -0.028 3.931 3.960 -0.000 0.000 0.244 91 G HA3 -0.028 3.931 3.960 -0.000 0.000 0.244 91 G C 0.209 175.134 174.900 0.041 0.000 1.022 91 G CA 0.367 45.481 45.100 0.023 0.000 0.741 91 G HN 1.041 nan 8.290 nan 0.000 0.508 92 A N -1.214 121.644 122.820 0.064 0.000 2.488 92 A HA 0.816 5.135 4.320 -0.000 0.000 0.295 92 A C -0.715 176.924 177.584 0.091 0.000 1.045 92 A CA -0.181 51.903 52.037 0.077 0.000 0.703 92 A CB 2.238 21.289 19.000 0.085 0.000 1.271 92 A HN 1.304 nan 8.150 nan 0.000 0.400 93 V N 3.236 123.203 119.914 0.089 0.000 2.540 93 V HA 0.413 4.533 4.120 -0.000 0.000 0.302 93 V C 0.296 176.461 176.094 0.119 0.000 1.035 93 V CA -0.276 62.082 62.300 0.097 0.000 0.873 93 V CB 1.936 33.803 31.823 0.072 0.000 0.992 93 V HN 1.042 nan 8.190 nan 0.000 0.428 94 N N 1.621 120.403 118.700 0.136 0.000 2.171 94 N HA 0.095 4.834 4.740 -0.000 0.000 0.212 94 N C -0.061 175.557 175.510 0.180 0.000 1.184 94 N CA -0.156 52.987 53.050 0.155 0.000 0.888 94 N CB 1.352 39.931 38.487 0.153 0.000 1.038 94 N HN 0.525 nan 8.380 nan 0.000 0.517 95 T N 0.629 115.291 114.554 0.182 0.000 2.991 95 T HA 0.435 4.785 4.350 -0.000 0.000 0.303 95 T C -1.321 173.537 174.700 0.264 0.000 1.015 95 T CA -0.455 61.777 62.100 0.219 0.000 1.007 95 T CB 2.426 71.343 68.868 0.082 0.000 1.034 95 T HN -0.124 nan 8.240 nan 0.000 0.446 96 V N 3.766 123.878 119.914 0.330 0.000 2.407 96 V HA 0.434 4.554 4.120 -0.000 0.000 0.291 96 V C -0.071 176.237 176.094 0.357 0.000 1.018 96 V CA -0.809 61.646 62.300 0.259 0.000 0.842 96 V CB 1.779 33.675 31.823 0.122 0.000 0.996 96 V HN 0.734 nan 8.190 nan 0.000 0.426 97 V N 6.678 126.799 119.914 0.344 0.000 2.432 97 V HA 0.431 4.550 4.120 -0.000 0.000 0.275 97 V C 0.023 176.238 176.094 0.201 0.000 1.043 97 V CA -0.187 62.307 62.300 0.324 0.000 0.925 97 V CB 1.394 33.403 31.823 0.310 0.000 0.985 97 V HN 0.667 nan 8.190 nan 0.000 0.466 98 I N 5.324 125.978 120.570 0.140 0.000 2.355 98 I HA 0.325 4.495 4.170 -0.000 0.000 0.288 98 I C 0.108 176.283 176.117 0.097 0.000 0.999 98 I CA -0.692 60.665 61.300 0.095 0.000 1.163 98 I CB 1.460 39.487 38.000 0.045 0.000 1.316 98 I HN 0.701 nan 8.210 nan 0.000 0.454 99 D N 5.676 126.150 120.400 0.124 0.000 2.398 99 D HA 0.162 4.802 4.640 -0.000 0.000 0.247 99 D C 1.234 177.572 176.300 0.063 0.000 1.227 99 D CA -0.357 53.697 54.000 0.089 0.000 0.980 99 D CB 0.942 41.791 40.800 0.081 0.000 1.106 99 D HN 0.493 nan 8.370 nan 0.000 0.493 100 A N 0.057 122.902 122.820 0.041 0.000 1.917 100 A HA -0.177 4.143 4.320 -0.000 0.000 0.219 100 A C 1.963 179.571 177.584 0.040 0.000 1.182 100 A CA 2.820 54.875 52.037 0.030 0.000 0.633 100 A CB -1.365 17.646 19.000 0.019 0.000 0.819 100 A HN 0.784 nan 8.150 nan 0.000 0.448 101 T N -4.982 109.601 114.554 0.048 0.000 3.122 101 T HA 0.456 4.806 4.350 -0.000 0.000 0.250 101 T C 1.176 175.921 174.700 0.076 0.000 1.067 101 T CA 0.979 63.111 62.100 0.055 0.000 0.966 101 T CB 0.385 69.279 68.868 0.044 0.000 1.002 101 T HN 1.706 nan 8.240 nan 0.000 0.542 102 G N 0.928 109.779 108.800 0.086 0.000 2.192 102 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.193 102 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.193 102 G C -0.041 174.913 174.900 0.089 0.000 0.999 102 G CA -0.129 45.017 45.100 0.077 0.000 0.659 102 G HN 0.829 nan 8.290 nan 0.000 0.503 103 H N 2.017 121.099 119.070 0.019 0.000 2.815 103 H HA 0.498 5.054 4.556 -0.001 0.000 0.350 103 H C 0.296 175.636 175.328 0.020 0.000 1.080 103 H CA 1.515 57.573 56.048 0.017 0.000 1.433 103 H CB 0.925 30.699 29.762 0.021 0.000 1.432 103 H HN 0.379 nan 8.280 nan 0.000 0.592 104 T N 2.070 116.428 114.554 -0.327 0.000 2.823 104 T HA 0.428 4.777 4.350 -0.000 0.000 0.279 104 T C -0.447 174.164 174.700 -0.148 0.000 0.998 104 T CA -0.990 61.027 62.100 -0.138 0.000 0.994 104 T CB 1.422 70.209 68.868 -0.134 0.000 0.960 104 T HN 0.511 nan 8.240 nan 0.000 0.448 105 T N 2.394 116.976 114.554 0.047 0.000 2.840 105 T HA 0.654 5.003 4.350 -0.000 0.000 0.287 105 T C 0.468 175.156 174.700 -0.019 0.000 0.991 105 T CA -0.795 61.320 62.100 0.025 0.000 0.964 105 T CB 1.391 70.338 68.868 0.132 0.000 0.954 105 T HN 1.015 nan 8.240 nan 0.000 0.438 106 G N 1.952 110.679 108.800 -0.122 0.000 2.395 106 G HA2 0.595 4.554 3.960 -0.000 0.000 0.283 106 G HA3 0.595 4.554 3.960 -0.000 0.000 0.283 106 G C -1.011 173.711 174.900 -0.296 0.000 1.178 106 G CA -0.197 44.851 45.100 -0.087 0.000 0.837 106 G HN 0.744 nan 8.290 nan 0.000 0.518 107 H N -0.214 118.890 119.070 0.057 0.000 2.949 107 H HA 0.471 5.027 4.556 -0.000 0.000 0.356 107 H C -0.543 174.818 175.328 0.055 0.000 1.212 107 H CA -0.845 55.231 56.048 0.047 0.000 1.136 107 H CB 2.173 31.948 29.762 0.021 0.000 1.869 107 H HN 0.451 nan 8.280 nan 0.000 0.556 108 N N 0.726 119.541 118.700 0.190 0.000 2.573 108 N HA 0.065 4.804 4.740 -0.000 0.000 0.262 108 N C 0.004 175.577 175.510 0.106 0.000 1.029 108 N CA -0.097 53.036 53.050 0.138 0.000 0.882 108 N CB 1.209 39.776 38.487 0.133 0.000 1.204 108 N HN 0.838 nan 8.380 nan 0.000 0.519 109 T N -0.922 113.687 114.554 0.092 0.000 3.107 109 T HA 0.075 4.424 4.350 -0.000 0.000 0.249 109 T C 0.809 175.557 174.700 0.080 0.000 1.096 109 T CA 0.347 62.485 62.100 0.062 0.000 1.012 109 T CB 0.257 69.142 68.868 0.029 0.000 0.977 109 T HN 0.192 nan 8.240 nan 0.000 0.527 110 D N 1.694 122.155 120.400 0.101 0.000 2.117 110 D HA -0.063 4.577 4.640 -0.000 0.000 0.197 110 D C 2.212 178.582 176.300 0.116 0.000 0.987 110 D CA 0.876 54.945 54.000 0.115 0.000 0.829 110 D CB -0.200 40.671 40.800 0.118 0.000 0.961 110 D HN 0.318 nan 8.370 nan 0.000 0.460 111 V N 1.619 121.587 119.914 0.090 0.000 2.261 111 V HA -0.238 3.881 4.120 -0.000 0.000 0.246 111 V C 2.734 178.852 176.094 0.040 0.000 1.047 111 V CA 2.123 64.457 62.300 0.057 0.000 1.015 111 V CB -0.761 31.050 31.823 -0.021 0.000 0.642 111 V HN 0.264 nan 8.190 nan 0.000 0.446 112 S N 0.828 116.548 115.700 0.033 0.000 2.383 112 S HA -0.084 4.386 4.470 -0.000 0.000 0.227 112 S C 2.077 176.664 174.600 -0.022 0.000 1.026 112 S CA 1.384 59.596 58.200 0.021 0.000 0.981 112 S CB -0.882 62.333 63.200 0.024 0.000 0.818 112 S HN 0.547 nan 8.310 nan 0.000 0.472 113 G N 0.549 109.363 108.800 0.023 0.000 2.402 113 G HA2 -0.091 3.868 3.960 -0.000 0.000 0.216 113 G HA3 -0.091 3.868 3.960 -0.000 0.000 0.216 113 G C 1.197 176.081 174.900 -0.026 0.000 1.162 113 G CA 0.663 45.782 45.100 0.031 0.000 0.777 113 G HN 0.509 nan 8.290 nan 0.000 0.539 114 F N 2.262 122.154 119.950 -0.097 0.000 2.134 114 F HA 0.052 4.579 4.527 -0.000 0.000 0.299 114 F C 2.615 178.255 175.800 -0.268 0.000 1.097 114 F CA 1.596 59.522 58.000 -0.124 0.000 1.264 114 F CB -0.309 38.650 39.000 -0.069 0.000 1.001 114 F HN 0.131 nan 8.300 nan 0.000 0.479 115 G N -0.163 108.452 108.800 -0.308 0.000 2.440 115 G HA2 -0.346 3.614 3.960 -0.000 0.000 0.218 115 G HA3 -0.346 3.614 3.960 -0.000 0.000 0.218 115 G C 1.665 176.219 174.900 -0.577 0.000 1.154 115 G CA 0.955 45.510 45.100 -0.908 0.000 0.767 115 G HN 0.281 nan 8.290 nan 0.000 0.552 116 R N 0.897 121.154 120.500 -0.405 0.000 2.096 116 R HA 0.032 4.371 4.340 -0.000 0.000 0.235 116 R C 2.659 178.653 176.300 -0.510 0.000 1.127 116 R CA 1.832 57.670 56.100 -0.436 0.000 0.968 116 R CB -1.169 28.792 30.300 -0.565 0.000 0.861 116 R HN 0.242 nan 8.270 nan 0.000 0.440 117 G N 0.172 108.674 108.800 -0.496 0.000 2.442 117 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.219 117 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.219 117 G C 1.428 176.052 174.900 -0.459 0.000 1.141 117 G CA 1.089 45.926 45.100 -0.439 0.000 0.763 117 G HN 0.332 nan 8.290 nan 0.000 0.554 118 M N 0.128 119.399 119.600 -0.549 0.000 2.080 118 M HA -0.063 4.417 4.480 -0.000 0.000 0.260 118 M C 2.519 178.633 176.300 -0.310 0.000 1.068 118 M CA 1.620 56.655 55.300 -0.441 0.000 1.109 118 M CB -0.331 32.048 32.600 -0.369 0.000 1.342 118 M HN 0.290 nan 8.290 nan 0.000 0.405 119 E N -0.166 119.877 120.200 -0.262 0.000 2.072 119 E HA -0.216 4.134 4.350 -0.000 0.000 0.191 119 E C 1.961 178.451 176.600 -0.184 0.000 0.985 119 E CA 1.127 57.416 56.400 -0.184 0.000 0.801 119 E CB -0.123 29.488 29.700 -0.147 0.000 0.750 119 E HN 0.524 nan 8.360 nan 0.000 0.452 120 E N -0.244 119.824 120.200 -0.219 0.000 2.076 120 E HA -0.083 4.267 4.350 -0.000 0.000 0.190 120 E C 1.814 178.329 176.600 -0.142 0.000 0.979 120 E CA 1.092 57.391 56.400 -0.168 0.000 0.807 120 E CB 0.124 29.720 29.700 -0.173 0.000 0.761 120 E HN 0.240 nan 8.360 nan 0.000 0.454 121 G N -0.185 108.508 108.800 -0.178 0.000 2.848 121 G HA2 0.153 4.112 3.960 -0.000 0.000 0.213 121 G HA3 0.153 4.112 3.960 -0.000 0.000 0.213 121 G C 0.781 175.577 174.900 -0.173 0.000 1.101 121 G CA -0.257 44.752 45.100 -0.152 0.000 0.778 121 G HN 0.112 nan 8.290 nan 0.000 0.536 122 L N 1.595 122.676 121.223 -0.238 0.000 3.059 122 L HA 0.262 4.601 4.340 -0.000 0.000 0.298 122 L C -1.493 175.223 176.870 -0.255 0.000 1.304 122 L CA -1.111 53.553 54.840 -0.294 0.000 0.855 122 L CB 1.863 43.617 42.059 -0.508 0.000 1.266 122 L HN -0.045 nan 8.230 nan 0.000 0.572 123 P HA -0.122 nan 4.420 nan 0.000 0.220 123 P C 0.501 177.731 177.300 -0.117 0.000 1.148 123 P CA 1.341 64.360 63.100 -0.135 0.000 0.803 123 P CB 0.193 31.834 31.700 -0.099 0.000 0.782 124 N N -0.788 117.842 118.700 -0.116 0.000 2.203 124 N HA 0.239 4.979 4.740 -0.000 0.000 0.207 124 N C 0.304 175.760 175.510 -0.091 0.000 1.130 124 N CA -0.393 52.608 53.050 -0.081 0.000 0.861 124 N CB 0.222 38.679 38.487 -0.049 0.000 1.005 124 N HN 0.058 nan 8.380 nan 0.000 0.507 125 A N 1.375 124.083 122.820 -0.188 0.000 2.462 125 A HA 0.071 4.391 4.320 -0.000 0.000 0.243 125 A C 0.364 177.911 177.584 -0.062 0.000 1.076 125 A CA 0.039 51.928 52.037 -0.247 0.000 0.773 125 A CB 0.284 18.803 19.000 -0.802 0.000 1.010 125 A HN 0.200 nan 8.150 nan 0.000 0.493 126 K N 2.096 122.569 120.400 0.121 0.000 2.297 126 K HA 0.421 4.740 4.320 -0.000 0.000 0.286 126 K C -0.248 176.536 176.600 0.307 0.000 1.053 126 K CA -0.145 56.243 56.287 0.169 0.000 0.940 126 K CB 0.189 32.781 32.500 0.154 0.000 1.019 126 K HN 0.688 nan 8.250 nan 0.000 0.475 127 L N 3.702 125.047 121.223 0.203 0.000 3.069 127 L HA 0.137 4.477 4.340 -0.000 0.000 0.271 127 L C 0.386 177.356 176.870 0.168 0.000 1.201 127 L CA -0.166 54.819 54.840 0.242 0.000 1.015 127 L CB 0.383 42.539 42.059 0.162 0.000 1.371 127 L HN 0.720 nan 8.230 nan 0.000 0.574 128 D N 0.149 120.621 120.400 0.120 0.000 2.117 128 D HA -0.135 4.504 4.640 -0.000 0.000 0.197 128 D C 0.999 177.339 176.300 0.066 0.000 0.987 128 D CA 1.192 55.238 54.000 0.075 0.000 0.829 128 D CB 0.234 41.062 40.800 0.048 0.000 0.961 128 D HN 0.082 nan 8.370 nan 0.000 0.460 129 S N -0.192 115.545 115.700 0.061 0.000 2.733 129 S HA 0.525 4.995 4.470 -0.000 0.000 0.294 129 S C -1.309 173.296 174.600 0.008 0.000 1.149 129 S CA -0.761 57.455 58.200 0.026 0.000 1.034 129 S CB 0.863 64.060 63.200 -0.005 0.000 1.015 129 S HN -0.094 nan 8.310 nan 0.000 0.486 130 V N 4.622 124.541 119.914 0.009 0.000 2.876 130 V HA 0.650 4.770 4.120 -0.000 0.000 0.312 130 V C -0.582 175.473 176.094 -0.065 0.000 1.085 130 V CA -0.735 61.540 62.300 -0.043 0.000 0.945 130 V CB 2.218 34.095 31.823 0.089 0.000 1.017 130 V HN 0.703 nan 8.190 nan 0.000 0.428 131 V N 3.236 123.070 119.914 -0.134 0.000 2.513 131 V HA 0.530 4.650 4.120 -0.000 0.000 0.299 131 V C -0.307 175.722 176.094 -0.108 0.000 1.035 131 V CA -0.475 61.748 62.300 -0.128 0.000 0.889 131 V CB 1.624 33.331 31.823 -0.193 0.000 0.988 131 V HN 0.950 nan 8.190 nan 0.000 0.440 132 Q N 3.117 122.877 119.800 -0.067 0.000 2.330 132 Q HA 0.636 4.976 4.340 -0.000 0.000 0.269 132 Q C -1.791 174.187 176.000 -0.036 0.000 1.022 132 Q CA -0.530 55.250 55.803 -0.038 0.000 0.796 132 Q CB 2.204 30.926 28.738 -0.026 0.000 1.271 132 Q HN 0.589 nan 8.270 nan 0.000 0.450 133 V N 3.303 123.213 119.914 -0.006 0.000 2.350 133 V HA 0.795 4.915 4.120 -0.000 0.000 0.276 133 V C 0.209 176.313 176.094 0.018 0.000 1.028 133 V CA 0.250 62.560 62.300 0.016 0.000 0.860 133 V CB 0.802 32.678 31.823 0.087 0.000 0.990 133 V HN 0.966 nan 8.190 nan 0.000 0.453 134 G N 4.011 112.810 108.800 -0.001 0.000 3.363 134 G HA2 0.378 4.337 3.960 -0.000 0.000 0.685 134 G HA3 0.378 4.337 3.960 -0.000 0.000 0.685 134 G C -0.292 174.595 174.900 -0.021 0.000 1.199 134 G CA -0.191 44.902 45.100 -0.012 0.000 0.946 134 G HN 1.489 nan 8.290 nan 0.000 0.558 135 A N 1.565 124.372 122.820 -0.021 0.000 2.643 135 A HA 0.804 5.124 4.320 -0.000 0.000 0.295 135 A C 1.346 178.919 177.584 -0.018 0.000 1.065 135 A CA 1.116 53.141 52.037 -0.021 0.000 0.986 135 A CB -0.084 18.905 19.000 -0.018 0.000 1.212 135 A HN 2.152 nan 8.150 nan 0.000 0.516 136 G N -0.581 108.206 108.800 -0.022 0.000 2.486 136 G HA2 0.379 4.339 3.960 -0.000 0.000 0.272 136 G HA3 0.379 4.339 3.960 -0.000 0.000 0.272 136 G C 1.202 176.099 174.900 -0.005 0.000 1.426 136 G CA 0.194 45.282 45.100 -0.019 0.000 1.058 136 G HN 0.596 nan 8.290 nan 0.000 0.531 137 G N -1.224 107.579 108.800 0.005 0.000 2.514 137 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.217 137 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.217 137 G C 1.730 176.647 174.900 0.030 0.000 1.198 137 G CA 1.608 46.727 45.100 0.033 0.000 0.780 137 G HN 0.450 nan 8.290 nan 0.000 0.565 138 V N 1.631 121.556 119.914 0.019 0.000 2.343 138 V HA -0.074 4.046 4.120 -0.000 0.000 0.247 138 V C 3.158 179.244 176.094 -0.013 0.000 1.051 138 V CA 1.963 64.277 62.300 0.023 0.000 1.036 138 V CB -1.139 30.702 31.823 0.030 0.000 0.654 138 V HN 0.467 nan 8.190 nan 0.000 0.451 139 G N -0.144 108.640 108.800 -0.025 0.000 2.450 139 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.220 139 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.220 139 G C 1.451 176.327 174.900 -0.040 0.000 1.130 139 G CA 0.934 46.005 45.100 -0.049 0.000 0.760 139 G HN 0.543 nan 8.290 nan 0.000 0.557 140 N N 0.882 119.577 118.700 -0.008 0.000 2.120 140 N HA -0.108 4.631 4.740 -0.000 0.000 0.188 140 N C 2.625 178.163 175.510 0.046 0.000 1.024 140 N CA 1.179 54.234 53.050 0.010 0.000 0.852 140 N CB -0.148 38.350 38.487 0.017 0.000 1.003 140 N HN 0.332 nan 8.380 nan 0.000 0.424 141 A N 0.966 123.818 122.820 0.052 0.000 1.898 141 A HA -0.052 4.268 4.320 -0.000 0.000 0.216 141 A C 2.511 180.098 177.584 0.005 0.000 1.181 141 A CA 0.983 53.072 52.037 0.088 0.000 0.620 141 A CB -0.677 18.374 19.000 0.084 0.000 0.819 141 A HN 0.090 nan 8.150 nan 0.000 0.442 142 V N -0.055 119.766 119.914 -0.155 0.000 2.295 142 V HA -0.266 3.854 4.120 -0.000 0.000 0.246 142 V C 3.061 178.987 176.094 -0.279 0.000 1.049 142 V CA 1.996 64.000 62.300 -0.493 0.000 1.024 142 V CB -1.230 30.204 31.823 -0.647 0.000 0.648 142 V HN 0.612 nan 8.190 nan 0.000 0.447 143 A N -0.996 121.763 122.820 -0.101 0.000 1.902 143 A HA -0.256 4.064 4.320 -0.000 0.000 0.217 143 A C 2.245 179.904 177.584 0.126 0.000 1.181 143 A CA 1.928 53.965 52.037 -0.001 0.000 0.623 143 A CB -0.763 18.238 19.000 0.002 0.000 0.818 143 A HN 0.570 nan 8.150 nan 0.000 0.443 144 Y N 0.727 121.024 120.300 -0.005 0.000 2.181 144 Y HA -0.118 4.432 4.550 -0.000 0.000 0.288 144 Y C 2.757 178.718 175.900 0.102 0.000 1.146 144 Y CA 0.774 58.900 58.100 0.044 0.000 1.164 144 Y CB -1.067 37.419 38.460 0.043 0.000 0.982 144 Y HN 0.332 nan 8.280 nan 0.000 0.515 145 A N 0.233 123.163 122.820 0.183 0.000 1.877 145 A HA -0.183 4.136 4.320 -0.000 0.000 0.216 145 A C 2.502 180.259 177.584 0.288 0.000 1.186 145 A CA 1.793 53.940 52.037 0.182 0.000 0.620 145 A CB -1.205 17.885 19.000 0.149 0.000 0.822 145 A HN 0.492 nan 8.150 nan 0.000 0.443 146 L N -0.110 121.242 121.223 0.215 0.000 1.989 146 L HA -0.201 4.138 4.340 -0.000 0.000 0.211 146 L C 2.606 179.616 176.870 0.233 0.000 1.071 146 L CA 1.851 56.839 54.840 0.247 0.000 0.749 146 L CB -0.568 41.611 42.059 0.199 0.000 0.890 146 L HN 0.477 nan 8.230 nan 0.000 0.431 147 V N -4.127 115.911 119.914 0.207 0.000 3.217 147 V HA -0.066 4.054 4.120 -0.000 0.000 0.264 147 V C 2.061 178.251 176.094 0.161 0.000 1.135 147 V CA 1.447 63.851 62.300 0.172 0.000 1.142 147 V CB -0.948 30.963 31.823 0.147 0.000 0.754 147 V HN 0.602 nan 8.190 nan 0.000 0.484 148 T N -3.212 111.452 114.554 0.185 0.000 3.060 148 T HA 0.141 4.491 4.350 -0.000 0.000 0.249 148 T C 0.993 175.624 174.700 -0.116 0.000 1.079 148 T CA 0.769 62.895 62.100 0.043 0.000 1.013 148 T CB -0.483 68.360 68.868 -0.041 0.000 0.975 148 T HN 0.622 nan 8.240 nan 0.000 0.518 149 H N 0.330 119.422 119.070 0.037 0.000 2.475 149 H HA 0.558 5.114 4.556 -0.001 0.000 0.276 149 H C 1.445 176.786 175.328 0.022 0.000 1.126 149 H CA -0.161 55.896 56.048 0.015 0.000 1.023 149 H CB 0.423 30.190 29.762 0.009 0.000 1.669 149 H HN 0.469 nan 8.280 nan 0.000 0.573 150 G N -0.286 108.576 108.800 0.102 0.000 2.192 150 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.193 150 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.193 150 G C -0.110 174.848 174.900 0.096 0.000 0.999 150 G CA -0.072 45.072 45.100 0.074 0.000 0.659 150 G HN 0.192 nan 8.290 nan 0.000 0.503 151 V N 1.870 121.863 119.914 0.131 0.000 2.470 151 V HA 0.273 4.393 4.120 -0.000 0.000 0.276 151 V C 1.586 177.741 176.094 0.101 0.000 1.040 151 V CA 1.117 63.501 62.300 0.140 0.000 1.008 151 V CB 1.519 33.449 31.823 0.179 0.000 0.990 151 V HN 0.509 nan 8.190 nan 0.000 0.477 152 Q N 4.122 123.972 119.800 0.084 0.000 2.062 152 Q HA 0.033 4.373 4.340 -0.000 0.000 0.196 152 Q C 0.988 177.019 176.000 0.052 0.000 0.967 152 Q CA 1.160 56.998 55.803 0.059 0.000 0.832 152 Q CB 0.318 29.085 28.738 0.048 0.000 0.899 152 Q HN 0.659 nan 8.270 nan 0.000 0.442 153 K N 0.517 120.948 120.400 0.052 0.000 2.507 153 K HA 0.333 4.653 4.320 -0.000 0.000 0.252 153 K C -2.003 174.621 176.600 0.039 0.000 0.943 153 K CA -0.571 55.737 56.287 0.036 0.000 0.808 153 K CB 1.398 33.911 32.500 0.021 0.000 1.142 153 K HN 0.057 nan 8.250 nan 0.000 0.426 154 L N 3.965 125.209 121.223 0.035 0.000 2.325 154 L HA 0.370 4.710 4.340 -0.000 0.000 0.281 154 L C -1.139 175.733 176.870 0.003 0.000 1.004 154 L CA 0.000 54.857 54.840 0.028 0.000 0.823 154 L CB 1.711 43.797 42.059 0.045 0.000 1.236 154 L HN 0.630 nan 8.230 nan 0.000 0.415 155 Q N 4.099 123.890 119.800 -0.015 0.000 2.314 155 Q HA 0.565 4.905 4.340 -0.000 0.000 0.259 155 Q C -1.222 174.757 176.000 -0.036 0.000 0.951 155 Q CA -0.655 55.131 55.803 -0.028 0.000 0.909 155 Q CB 2.322 31.035 28.738 -0.041 0.000 1.236 155 Q HN 0.493 nan 8.270 nan 0.000 0.444 156 V N 1.905 121.802 119.914 -0.029 0.000 2.417 156 V HA 0.702 4.822 4.120 -0.000 0.000 0.291 156 V C -0.386 175.689 176.094 -0.030 0.000 1.024 156 V CA -0.653 61.629 62.300 -0.030 0.000 0.861 156 V CB 1.436 33.246 31.823 -0.023 0.000 0.985 156 V HN 0.820 nan 8.190 nan 0.000 0.436 157 A N 3.780 126.580 122.820 -0.033 0.000 2.350 157 A HA 0.819 5.139 4.320 -0.000 0.000 0.324 157 A C -0.817 176.757 177.584 -0.017 0.000 1.118 157 A CA -0.467 51.554 52.037 -0.027 0.000 0.783 157 A CB 1.313 20.292 19.000 -0.035 0.000 1.236 157 A HN 0.785 nan 8.150 nan 0.000 0.457 158 D N 1.742 122.134 120.400 -0.013 0.000 2.756 158 D HA 0.319 4.959 4.640 -0.000 0.000 0.226 158 D C 0.842 177.138 176.300 -0.007 0.000 1.186 158 D CA -0.519 53.475 54.000 -0.009 0.000 0.845 158 D CB 1.789 42.582 40.800 -0.013 0.000 1.610 158 D HN 0.360 nan 8.370 nan 0.000 0.465 159 L N 0.671 121.892 121.223 -0.004 0.000 2.081 159 L HA -0.158 4.182 4.340 -0.000 0.000 0.212 159 L C 1.085 177.952 176.870 -0.004 0.000 1.080 159 L CA 1.225 56.064 54.840 -0.002 0.000 0.754 159 L CB -0.167 41.892 42.059 -0.001 0.000 0.893 159 L HN 0.371 nan 8.230 nan 0.000 0.433 160 D N -0.489 119.908 120.400 -0.007 0.000 2.441 160 D HA 0.043 4.683 4.640 -0.000 0.000 0.221 160 D C 1.054 177.349 176.300 -0.008 0.000 1.156 160 D CA 0.033 54.029 54.000 -0.006 0.000 0.896 160 D CB 1.266 42.062 40.800 -0.007 0.000 1.028 160 D HN -0.028 nan 8.370 nan 0.000 0.509 161 T N 1.357 115.907 114.554 -0.007 0.000 2.759 161 T HA -0.204 4.146 4.350 -0.000 0.000 0.269 161 T C 1.960 176.654 174.700 -0.010 0.000 1.042 161 T CA 1.875 63.969 62.100 -0.009 0.000 1.140 161 T CB -0.084 68.779 68.868 -0.008 0.000 0.864 161 T HN 0.557 nan 8.240 nan 0.000 0.455 162 S N 1.610 117.305 115.700 -0.008 0.000 2.399 162 S HA -0.106 4.364 4.470 -0.000 0.000 0.231 162 S C 2.060 176.654 174.600 -0.009 0.000 1.022 162 S CA 0.730 58.925 58.200 -0.008 0.000 0.983 162 S CB -0.347 62.849 63.200 -0.006 0.000 0.803 162 S HN 0.443 nan 8.310 nan 0.000 0.480 163 R N 1.061 121.556 120.500 -0.009 0.000 2.075 163 R HA 0.076 4.415 4.340 -0.000 0.000 0.232 163 R C 2.790 179.082 176.300 -0.014 0.000 1.126 163 R CA 1.296 57.389 56.100 -0.010 0.000 0.963 163 R CB -0.767 29.527 30.300 -0.010 0.000 0.858 163 R HN 0.598 nan 8.270 nan 0.000 0.435 164 A N 1.019 123.830 122.820 -0.014 0.000 1.898 164 A HA -0.198 4.121 4.320 -0.000 0.000 0.216 164 A C 2.027 179.600 177.584 -0.018 0.000 1.181 164 A CA 1.161 53.188 52.037 -0.017 0.000 0.620 164 A CB -0.343 18.647 19.000 -0.017 0.000 0.819 164 A HN 0.327 nan 8.150 nan 0.000 0.442 165 Q N -0.663 119.128 119.800 -0.016 0.000 2.119 165 Q HA -0.069 4.271 4.340 -0.000 0.000 0.201 165 Q C 2.417 178.406 176.000 -0.019 0.000 0.972 165 Q CA 1.229 57.023 55.803 -0.016 0.000 0.847 165 Q CB -0.371 28.359 28.738 -0.014 0.000 0.903 165 Q HN 0.681 nan 8.270 nan 0.000 0.433 166 A N 0.979 123.788 122.820 -0.018 0.000 1.902 166 A HA -0.183 4.137 4.320 -0.000 0.000 0.217 166 A C 2.047 179.615 177.584 -0.028 0.000 1.181 166 A CA 1.176 53.201 52.037 -0.020 0.000 0.623 166 A CB -0.597 18.394 19.000 -0.016 0.000 0.818 166 A HN 0.347 nan 8.150 nan 0.000 0.443 167 L N -0.156 121.051 121.223 -0.027 0.000 2.017 167 L HA -0.055 4.285 4.340 -0.000 0.000 0.208 167 L C 2.657 179.501 176.870 -0.043 0.000 1.073 167 L CA 2.237 57.056 54.840 -0.035 0.000 0.745 167 L CB -0.926 41.117 42.059 -0.027 0.000 0.894 167 L HN 0.341 nan 8.230 nan 0.000 0.432 168 A N -0.686 122.115 122.820 -0.033 0.000 1.908 168 A HA -0.243 4.077 4.320 -0.000 0.000 0.218 168 A C 2.007 179.568 177.584 -0.039 0.000 1.181 168 A CA 2.013 54.031 52.037 -0.031 0.000 0.627 168 A CB -0.909 18.078 19.000 -0.022 0.000 0.818 168 A HN 0.554 nan 8.150 nan 0.000 0.445 169 D N -0.368 120.010 120.400 -0.037 0.000 2.117 169 D HA -0.096 4.544 4.640 -0.000 0.000 0.197 169 D C 2.101 178.367 176.300 -0.057 0.000 0.987 169 D CA 1.427 55.404 54.000 -0.039 0.000 0.829 169 D CB -0.529 40.253 40.800 -0.031 0.000 0.961 169 D HN 0.211 nan 8.370 nan 0.000 0.460 170 V N 1.518 121.390 119.914 -0.070 0.000 2.295 170 V HA -0.212 3.908 4.120 -0.000 0.000 0.246 170 V C 2.417 178.411 176.094 -0.166 0.000 1.049 170 V CA 1.040 63.278 62.300 -0.104 0.000 1.024 170 V CB -0.233 31.530 31.823 -0.100 0.000 0.648 170 V HN 0.169 nan 8.190 nan 0.000 0.447 171 I N 0.600 121.069 120.570 -0.167 0.000 2.252 171 I HA -0.142 4.028 4.170 -0.000 0.000 0.245 171 I C 2.268 178.303 176.117 -0.136 0.000 1.102 171 I CA 1.399 62.565 61.300 -0.223 0.000 1.385 171 I CB -1.631 36.292 38.000 -0.128 0.000 1.064 171 I HN 0.372 nan 8.210 nan 0.000 0.414 172 N N 1.290 119.944 118.700 -0.075 0.000 2.166 172 N HA -0.208 4.532 4.740 -0.000 0.000 0.186 172 N C 1.682 177.167 175.510 -0.043 0.000 1.019 172 N CA 1.301 54.327 53.050 -0.040 0.000 0.856 172 N CB -0.694 37.778 38.487 -0.026 0.000 0.993 172 N HN 0.418 nan 8.380 nan 0.000 0.426 173 N N 0.792 119.456 118.700 -0.059 0.000 2.120 173 N HA -0.051 4.689 4.740 -0.000 0.000 0.188 173 N C 1.490 176.967 175.510 -0.054 0.000 1.024 173 N CA 1.370 54.391 53.050 -0.049 0.000 0.852 173 N CB -0.215 38.241 38.487 -0.051 0.000 1.003 173 N HN 0.207 nan 8.380 nan 0.000 0.424 174 A N -0.013 122.741 122.820 -0.110 0.000 1.933 174 A HA -0.083 4.236 4.320 -0.000 0.000 0.218 174 A C 2.230 179.821 177.584 0.012 0.000 1.175 174 A CA 2.050 54.022 52.037 -0.109 0.000 0.628 174 A CB -0.814 17.942 19.000 -0.407 0.000 0.814 174 A HN 0.352 nan 8.150 nan 0.000 0.444 175 V N -4.322 115.603 119.914 0.018 0.000 3.471 175 V HA 0.515 4.635 4.120 -0.000 0.000 0.258 175 V C 1.420 177.538 176.094 0.041 0.000 1.192 175 V CA 0.832 63.176 62.300 0.075 0.000 1.116 175 V CB -0.735 31.149 31.823 0.101 0.000 0.792 175 V HN 1.587 nan 8.190 nan 0.000 0.459 176 G N 1.575 110.386 108.800 0.018 0.000 2.182 176 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.248 176 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.248 176 G C 0.137 175.044 174.900 0.012 0.000 1.042 176 G CA 0.494 45.601 45.100 0.013 0.000 0.775 176 G HN 1.166 nan 8.290 nan 0.000 0.501 177 R N -1.738 118.769 120.500 0.012 0.000 2.733 177 R HA 0.572 4.912 4.340 -0.000 0.000 0.272 177 R C -0.829 175.476 176.300 0.008 0.000 1.029 177 R CA -1.055 55.052 56.100 0.012 0.000 0.888 177 R CB 0.782 31.093 30.300 0.018 0.000 1.251 177 R HN 0.063 nan 8.270 nan 0.000 0.464 178 E N 0.819 121.023 120.200 0.007 0.000 1.979 178 E HA 0.145 4.495 4.350 -0.000 0.000 0.285 178 E C 0.428 177.034 176.600 0.011 0.000 1.188 178 E CA 0.066 56.469 56.400 0.005 0.000 1.214 178 E CB 0.951 30.652 29.700 0.002 0.000 1.210 178 E HN 0.620 nan 8.360 nan 0.000 0.477 179 A N 1.780 124.610 122.820 0.016 0.000 1.970 179 A HA 0.008 4.328 4.320 -0.000 0.000 0.216 179 A C 1.015 178.613 177.584 0.024 0.000 1.170 179 A CA 0.566 52.620 52.037 0.028 0.000 0.645 179 A CB 0.543 19.570 19.000 0.045 0.000 0.816 179 A HN 0.260 nan 8.150 nan 0.000 0.447 180 V N 0.196 120.117 119.914 0.011 0.000 2.604 180 V HA 0.524 4.644 4.120 -0.000 0.000 0.305 180 V C -0.862 175.229 176.094 -0.004 0.000 1.043 180 V CA -0.657 61.646 62.300 0.005 0.000 0.888 180 V CB 1.718 33.540 31.823 -0.001 0.000 0.995 180 V HN 0.041 nan 8.190 nan 0.000 0.429 181 V N 2.467 122.378 119.914 -0.007 0.000 2.588 181 V HA 0.681 4.801 4.120 -0.000 0.000 0.304 181 V C 0.665 176.750 176.094 -0.015 0.000 1.042 181 V CA -0.543 61.751 62.300 -0.011 0.000 0.877 181 V CB 1.941 33.758 31.823 -0.010 0.000 0.996 181 V HN 0.997 nan 8.190 nan 0.000 0.425 182 G N 2.924 111.715 108.800 -0.016 0.000 2.406 182 G HA2 0.531 4.491 3.960 -0.000 0.000 0.251 182 G HA3 0.531 4.491 3.960 -0.000 0.000 0.251 182 G C -0.322 174.566 174.900 -0.019 0.000 1.271 182 G CA 0.049 45.139 45.100 -0.018 0.000 0.859 182 G HN 1.113 nan 8.290 nan 0.000 0.540 183 V N -0.320 119.581 119.914 -0.023 0.000 3.040 183 V HA 0.564 4.684 4.120 -0.000 0.000 0.312 183 V C -0.617 175.462 176.094 -0.024 0.000 1.115 183 V CA -1.508 60.777 62.300 -0.025 0.000 0.998 183 V CB 2.136 33.940 31.823 -0.033 0.000 1.042 183 V HN 0.516 nan 8.190 nan 0.000 0.433 184 D N 1.704 122.091 120.400 -0.022 0.000 2.443 184 D HA 0.395 5.035 4.640 -0.000 0.000 0.239 184 D C 1.144 177.432 176.300 -0.020 0.000 1.136 184 D CA 0.751 54.740 54.000 -0.018 0.000 0.879 184 D CB 1.865 42.656 40.800 -0.014 0.000 1.195 184 D HN 0.912 nan 8.370 nan 0.000 0.443 185 A N 3.683 126.495 122.820 -0.013 0.000 1.930 185 A HA -0.161 4.159 4.320 -0.000 0.000 0.217 185 A C 1.372 178.954 177.584 -0.003 0.000 1.175 185 A CA 0.787 52.819 52.037 -0.007 0.000 0.627 185 A CB -0.142 18.860 19.000 0.002 0.000 0.815 185 A HN 0.542 nan 8.150 nan 0.000 0.443 186 R N -0.281 120.217 120.500 -0.003 0.000 2.458 186 R HA 0.310 4.649 4.340 -0.000 0.000 0.303 186 R C 0.988 177.283 176.300 -0.007 0.000 1.013 186 R CA 0.916 57.016 56.100 -0.001 0.000 1.026 186 R CB -0.275 30.024 30.300 -0.001 0.000 0.948 186 R HN 0.828 nan 8.270 nan 0.000 0.417 187 G N 4.278 113.075 108.800 -0.005 0.000 2.143 187 G HA2 -0.291 3.668 3.960 -0.000 0.000 0.249 187 G HA3 -0.291 3.668 3.960 -0.000 0.000 0.249 187 G C 0.472 175.354 174.900 -0.031 0.000 0.981 187 G CA 0.168 45.260 45.100 -0.013 0.000 0.665 187 G HN 0.657 nan 8.290 nan 0.000 0.528 188 I N 0.752 121.298 120.570 -0.039 0.000 2.454 188 I HA 0.026 4.196 4.170 -0.000 0.000 0.254 188 I C 2.264 178.298 176.117 -0.138 0.000 1.156 188 I CA 2.293 63.541 61.300 -0.088 0.000 1.433 188 I CB -0.088 37.855 38.000 -0.095 0.000 1.082 188 I HN 0.353 nan 8.210 nan 0.000 0.432 189 E N 0.567 120.712 120.200 -0.091 0.000 2.085 189 E HA -0.233 4.117 4.350 -0.000 0.000 0.194 189 E C 1.852 178.399 176.600 -0.088 0.000 0.994 189 E CA 1.658 58.000 56.400 -0.096 0.000 0.801 189 E CB -0.311 29.388 29.700 -0.002 0.000 0.743 189 E HN 0.510 nan 8.360 nan 0.000 0.453 190 D N -0.457 119.909 120.400 -0.056 0.000 2.178 190 D HA -0.089 4.550 4.640 -0.000 0.000 0.202 190 D C 1.911 178.180 176.300 -0.051 0.000 0.974 190 D CA 0.676 54.651 54.000 -0.041 0.000 0.841 190 D CB -0.027 40.757 40.800 -0.026 0.000 0.953 190 D HN 0.071 nan 8.370 nan 0.000 0.478 191 V N 1.186 121.055 119.914 -0.075 0.000 2.307 191 V HA -0.179 3.941 4.120 -0.000 0.000 0.245 191 V C 2.537 178.572 176.094 -0.097 0.000 1.045 191 V CA 0.961 63.213 62.300 -0.079 0.000 1.024 191 V CB -0.314 31.457 31.823 -0.087 0.000 0.651 191 V HN 0.144 nan 8.190 nan 0.000 0.449 192 I N 0.776 121.246 120.570 -0.167 0.000 2.226 192 I HA -0.244 3.926 4.170 -0.000 0.000 0.245 192 I C 2.678 178.783 176.117 -0.020 0.000 1.100 192 I CA 1.490 62.666 61.300 -0.206 0.000 1.374 192 I CB -0.583 37.133 38.000 -0.472 0.000 1.057 192 I HN 0.281 nan 8.210 nan 0.000 0.413 193 A N 0.632 123.439 122.820 -0.021 0.000 1.940 193 A HA -0.158 4.162 4.320 -0.000 0.000 0.219 193 A C 2.413 180.067 177.584 0.116 0.000 1.176 193 A CA 1.929 54.020 52.037 0.090 0.000 0.631 193 A CB -0.689 18.329 19.000 0.030 0.000 0.814 193 A HN 0.451 nan 8.150 nan 0.000 0.446 194 A N -1.113 121.726 122.820 0.032 0.000 2.169 194 A HA 0.598 4.918 4.320 -0.000 0.000 0.212 194 A C 1.342 178.902 177.584 -0.039 0.000 1.153 194 A CA 0.864 52.895 52.037 -0.010 0.000 0.756 194 A CB -0.583 18.406 19.000 -0.019 0.000 0.813 194 A HN 0.889 nan 8.150 nan 0.000 0.471 195 A N -0.410 122.395 122.820 -0.025 0.000 2.252 195 A HA 0.483 4.802 4.320 -0.000 0.000 0.305 195 A C 0.431 177.911 177.584 -0.173 0.000 1.097 195 A CA -0.091 51.903 52.037 -0.072 0.000 0.849 195 A CB 0.424 19.378 19.000 -0.076 0.000 1.142 195 A HN 0.211 nan 8.150 nan 0.000 0.499 196 D N -0.350 119.953 120.400 -0.162 0.000 2.249 196 D HA 0.218 4.858 4.640 -0.000 0.000 0.205 196 D C 0.792 176.850 176.300 -0.404 0.000 0.962 196 D CA 1.635 55.516 54.000 -0.197 0.000 0.860 196 D CB 0.349 41.159 40.800 0.015 0.000 0.955 196 D HN 0.686 nan 8.370 nan 0.000 0.505 197 G N -0.388 108.068 108.800 -0.573 0.000 2.623 197 G HA2 0.469 4.429 3.960 -0.000 0.000 0.290 197 G HA3 0.469 4.429 3.960 -0.000 0.000 0.290 197 G C -1.968 172.450 174.900 -0.804 0.000 1.437 197 G CA -0.433 43.892 45.100 -1.291 0.000 0.798 197 G HN 0.020 nan 8.290 nan 0.000 0.488 198 V N -0.202 119.254 119.914 -0.763 0.000 2.851 198 V HA 0.752 4.872 4.120 -0.000 0.000 0.307 198 V C -1.301 174.691 176.094 -0.170 0.000 1.129 198 V CA -0.571 61.506 62.300 -0.372 0.000 0.932 198 V CB 2.038 33.674 31.823 -0.313 0.000 1.024 198 V HN 0.816 nan 8.190 nan 0.000 0.426 199 V N 5.385 125.285 119.914 -0.023 0.000 2.487 199 V HA 0.472 4.592 4.120 -0.000 0.000 0.298 199 V C -0.127 176.040 176.094 0.121 0.000 1.028 199 V CA -0.760 61.620 62.300 0.135 0.000 0.860 199 V CB 1.807 33.749 31.823 0.200 0.000 0.991 199 V HN 0.962 nan 8.190 nan 0.000 0.427 200 N N 3.554 122.350 118.700 0.161 0.000 2.430 200 N HA 0.482 5.222 4.740 -0.000 0.000 0.265 200 N C 0.216 175.777 175.510 0.085 0.000 1.100 200 N CA 0.209 53.337 53.050 0.131 0.000 0.961 200 N CB 1.518 40.074 38.487 0.113 0.000 1.075 200 N HN 0.841 nan 8.380 nan 0.000 0.478 201 A N 2.555 125.401 122.820 0.045 0.000 2.676 201 A HA 0.231 4.550 4.320 -0.000 0.000 0.297 201 A C 0.376 177.955 177.584 -0.009 0.000 1.132 201 A CA -0.337 51.707 52.037 0.012 0.000 0.972 201 A CB -0.593 18.395 19.000 -0.021 0.000 1.197 201 A HN 0.685 nan 8.150 nan 0.000 0.524 202 T N -4.173 110.374 114.554 -0.011 0.000 2.948 202 T HA 0.574 4.924 4.350 -0.000 0.000 0.285 202 T C -2.291 172.356 174.700 -0.088 0.000 1.019 202 T CA -1.766 60.302 62.100 -0.053 0.000 1.013 202 T CB 1.449 70.293 68.868 -0.040 0.000 1.117 202 T HN -0.082 nan 8.240 nan 0.000 0.533 203 P HA 0.115 nan 4.420 nan 0.000 0.237 203 P C 0.353 177.560 177.300 -0.154 0.000 1.178 203 P CA 0.295 63.243 63.100 -0.254 0.000 0.766 203 P CB -0.016 31.313 31.700 -0.618 0.000 0.876 204 M N -0.169 119.376 119.600 -0.093 0.000 2.251 204 M HA 0.197 4.677 4.480 -0.000 0.000 0.343 204 M C 1.683 177.973 176.300 -0.017 0.000 1.245 204 M CA 1.196 56.483 55.300 -0.022 0.000 1.061 204 M CB -1.012 31.566 32.600 -0.037 0.000 1.723 204 M HN 0.356 nan 8.290 nan 0.000 0.449 205 G N 2.625 111.428 108.800 0.006 0.000 2.259 205 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.217 205 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.217 205 G C 0.263 175.167 174.900 0.006 0.000 1.001 205 G CA -0.256 44.841 45.100 -0.005 0.000 0.627 205 G HN 0.555 nan 8.290 nan 0.000 0.501 206 M N 1.285 120.901 119.600 0.026 0.000 2.232 206 M HA 0.243 4.722 4.480 -0.000 0.000 0.321 206 M C -0.897 175.418 176.300 0.025 0.000 1.101 206 M CA -0.943 54.372 55.300 0.026 0.000 1.181 206 M CB 0.523 33.167 32.600 0.072 0.000 1.432 206 M HN -0.092 nan 8.290 nan 0.000 0.457 207 P HA -0.155 nan 4.420 nan 0.000 0.217 207 P C 0.519 177.787 177.300 -0.054 0.000 1.148 207 P CA 1.519 64.604 63.100 -0.024 0.000 0.828 207 P CB 0.004 31.688 31.700 -0.027 0.000 0.783 208 A N -2.046 120.728 122.820 -0.076 0.000 2.251 208 A HA -0.013 4.307 4.320 -0.000 0.000 0.209 208 A C 0.644 177.934 177.584 -0.490 0.000 1.187 208 A CA 0.539 52.438 52.037 -0.231 0.000 0.823 208 A CB -0.669 18.192 19.000 -0.233 0.000 0.846 208 A HN 0.235 nan 8.150 nan 0.000 0.486 209 H N 0.229 119.277 119.070 -0.037 0.000 2.616 209 H HA 0.201 4.757 4.556 -0.001 0.000 0.229 209 H C -2.916 172.388 175.328 -0.040 0.000 1.418 209 H CA -1.638 54.388 56.048 -0.037 0.000 1.248 209 H CB 0.255 29.994 29.762 -0.039 0.000 1.822 209 H HN 0.326 nan 8.280 nan 0.000 0.522 210 P HA 0.242 nan 4.420 nan 0.000 0.269 210 P C 0.868 178.164 177.300 -0.006 0.000 1.209 210 P CA 0.864 63.963 63.100 -0.002 0.000 0.776 210 P CB 1.759 33.445 31.700 -0.023 0.000 0.876 211 G N 1.416 110.202 108.800 -0.024 0.000 2.342 211 G HA2 0.162 4.121 3.960 -0.000 0.000 0.220 211 G HA3 0.162 4.121 3.960 -0.000 0.000 0.220 211 G C -0.861 173.991 174.900 -0.079 0.000 1.243 211 G CA -0.081 44.990 45.100 -0.048 0.000 1.083 211 G HN 0.826 nan 8.290 nan 0.000 0.500 212 T N -2.978 111.503 114.554 -0.122 0.000 2.906 212 T HA 0.818 5.167 4.350 -0.000 0.000 0.295 212 T C 1.027 175.611 174.700 -0.193 0.000 1.075 212 T CA 0.451 62.420 62.100 -0.219 0.000 1.005 212 T CB 1.765 70.411 68.868 -0.370 0.000 1.136 212 T HN 2.192 nan 8.240 nan 0.000 0.498 213 A N 0.638 123.329 122.820 -0.214 0.000 2.208 213 A HA 0.556 4.876 4.320 -0.000 0.000 0.209 213 A C 0.331 177.967 177.584 0.086 0.000 1.161 213 A CA 0.105 52.125 52.037 -0.028 0.000 0.782 213 A CB -0.844 18.205 19.000 0.082 0.000 0.816 213 A HN 0.964 nan 8.150 nan 0.000 0.477 214 F N -3.764 116.169 119.950 -0.029 0.000 2.741 214 F HA 0.552 5.079 4.527 -0.001 0.000 0.313 214 F C -1.174 174.604 175.800 -0.036 0.000 1.153 214 F CA -1.956 56.024 58.000 -0.034 0.000 0.931 214 F CB 0.474 39.447 39.000 -0.046 0.000 1.335 214 F HN -0.179 nan 8.300 nan 0.000 0.460 215 D N 1.675 122.180 120.400 0.174 0.000 2.339 215 D HA 0.169 4.809 4.640 -0.000 0.000 0.256 215 D C 1.287 177.655 176.300 0.114 0.000 1.214 215 D CA 0.099 54.137 54.000 0.063 0.000 0.877 215 D CB 1.854 42.695 40.800 0.069 0.000 1.111 215 D HN 0.703 nan 8.370 nan 0.000 0.478 216 V N 1.935 121.824 119.914 -0.041 0.000 3.241 216 V HA -0.117 4.003 4.120 -0.000 0.000 0.269 216 V C 1.833 177.949 176.094 0.036 0.000 1.151 216 V CA 0.969 63.264 62.300 -0.008 0.000 1.158 216 V CB -0.557 31.207 31.823 -0.098 0.000 0.764 216 V HN 0.377 nan 8.190 nan 0.000 0.508 217 S N 1.231 116.950 115.700 0.031 0.000 2.402 217 S HA -0.251 4.219 4.470 -0.000 0.000 0.233 217 S C 1.967 176.584 174.600 0.027 0.000 1.030 217 S CA 1.880 60.095 58.200 0.025 0.000 1.003 217 S CB -0.893 62.320 63.200 0.022 0.000 0.813 217 S HN 1.059 nan 8.310 nan 0.000 0.477 218 C N 0.982 120.307 119.300 0.041 0.000 2.472 218 C HA 0.343 4.803 4.460 -0.000 0.000 0.278 218 C C 0.996 175.937 174.990 -0.081 0.000 1.447 218 C CA -1.020 57.996 59.018 -0.002 0.000 1.773 218 C CB -1.804 25.925 27.740 -0.018 0.000 1.793 218 C HN 0.326 nan 8.230 nan 0.000 0.544 219 L N 2.526 123.695 121.223 -0.091 0.000 2.436 219 L HA 0.425 4.765 4.340 -0.000 0.000 0.265 219 L C 0.905 177.771 176.870 -0.007 0.000 1.168 219 L CA 0.581 55.290 54.840 -0.219 0.000 0.815 219 L CB 0.923 42.916 42.059 -0.109 0.000 1.109 219 L HN 0.488 nan 8.230 nan 0.000 0.462 220 T N -2.463 112.207 114.554 0.194 0.000 2.916 220 T HA 0.285 4.634 4.350 -0.000 0.000 0.292 220 T C 0.647 175.475 174.700 0.213 0.000 1.064 220 T CA -0.917 61.319 62.100 0.227 0.000 1.011 220 T CB 1.698 70.704 68.868 0.231 0.000 1.152 220 T HN 0.720 nan 8.240 nan 0.000 0.510 221 K N 0.245 120.720 120.400 0.125 0.000 2.286 221 K HA -0.150 4.170 4.320 -0.000 0.000 0.203 221 K C 0.624 177.286 176.600 0.103 0.000 1.045 221 K CA 1.669 58.016 56.287 0.099 0.000 0.935 221 K CB -0.280 32.260 32.500 0.066 0.000 0.737 221 K HN 0.480 nan 8.250 nan 0.000 0.460 222 D N 0.313 120.765 120.400 0.087 0.000 2.333 222 D HA 0.018 4.658 4.640 -0.000 0.000 0.208 222 D C -0.017 176.297 176.300 0.023 0.000 0.984 222 D CA 0.350 54.371 54.000 0.034 0.000 0.873 222 D CB -0.104 40.679 40.800 -0.029 0.000 0.935 222 D HN 0.331 nan 8.370 nan 0.000 0.521 223 H N 0.190 119.278 119.070 0.030 0.000 2.771 223 H HA 0.076 4.632 4.556 -0.001 0.000 0.364 223 H C 0.549 175.937 175.328 0.099 0.000 1.133 223 H CA -0.008 56.031 56.048 -0.014 0.000 1.423 223 H CB 0.553 30.276 29.762 -0.066 0.000 1.425 223 H HN 0.096 nan 8.280 nan 0.000 0.606 224 W N 1.447 122.846 121.300 0.165 0.000 2.578 224 W HA 0.624 5.284 4.660 -0.000 0.000 0.346 224 W C -1.763 174.840 176.519 0.141 0.000 1.075 224 W CA -1.100 56.319 57.345 0.122 0.000 1.233 224 W CB 0.293 29.798 29.460 0.076 0.000 1.358 224 W HN 0.211 nan 8.180 nan 0.000 0.574 225 V N 1.924 122.098 119.914 0.434 0.000 2.686 225 V HA 0.691 4.811 4.120 -0.000 0.000 0.306 225 V C 0.208 176.543 176.094 0.401 0.000 1.065 225 V CA -0.555 61.904 62.300 0.266 0.000 0.894 225 V CB 1.285 33.206 31.823 0.163 0.000 1.004 225 V HN 0.861 nan 8.190 nan 0.000 0.424 226 G N 1.558 110.602 108.800 0.406 0.000 2.473 226 G HA2 0.713 4.673 3.960 -0.000 0.000 0.321 226 G HA3 0.713 4.673 3.960 -0.000 0.000 0.321 226 G C -1.844 173.222 174.900 0.276 0.000 1.200 226 G CA -0.270 45.063 45.100 0.389 0.000 0.963 226 G HN 0.560 nan 8.290 nan 0.000 0.483 227 D N -0.119 120.427 120.400 0.244 0.000 2.934 227 D HA 0.233 4.873 4.640 -0.000 0.000 0.230 227 D C 1.185 177.613 176.300 0.213 0.000 1.204 227 D CA -0.480 53.633 54.000 0.189 0.000 0.873 227 D CB 2.396 43.274 40.800 0.130 0.000 1.645 227 D HN 0.336 nan 8.370 nan 0.000 0.502 228 V N 0.981 121.008 119.914 0.188 0.000 3.129 228 V HA 0.173 4.293 4.120 -0.000 0.000 0.259 228 V C 0.822 177.024 176.094 0.181 0.000 1.116 228 V CA 0.352 62.773 62.300 0.203 0.000 1.127 228 V CB -0.234 31.676 31.823 0.145 0.000 0.742 228 V HN 0.317 nan 8.190 nan 0.000 0.474 229 V N 2.389 122.368 119.914 0.109 0.000 2.585 229 V HA 0.068 4.188 4.120 -0.000 0.000 0.296 229 V C 0.932 177.099 176.094 0.122 0.000 1.035 229 V CA 0.727 63.050 62.300 0.038 0.000 1.084 229 V CB 0.113 31.935 31.823 -0.001 0.000 0.953 229 V HN 0.770 nan 8.190 nan 0.000 0.483 230 Y N 3.123 123.492 120.300 0.114 0.000 2.500 230 Y HA 0.691 5.240 4.550 -0.000 0.000 0.246 230 Y C 0.114 176.099 175.900 0.141 0.000 1.146 230 Y CA -1.080 57.111 58.100 0.152 0.000 1.230 230 Y CB 0.432 39.036 38.460 0.240 0.000 1.214 230 Y HN 0.495 nan 8.280 nan 0.000 0.526 231 M N 3.752 123.306 119.600 -0.076 0.000 2.122 231 M HA 0.554 5.033 4.480 -0.000 0.000 0.269 231 M C -3.345 172.926 176.300 -0.049 0.000 0.954 231 M CA -3.432 51.855 55.300 -0.022 0.000 0.998 231 M CB 1.610 34.166 32.600 -0.074 0.000 1.755 231 M HN -0.077 nan 8.290 nan 0.000 0.459 232 P HA 0.249 nan 4.420 nan 0.000 0.274 232 P C 0.615 177.960 177.300 0.074 0.000 1.237 232 P CA -0.212 62.910 63.100 0.038 0.000 0.793 232 P CB 1.064 32.778 31.700 0.024 0.000 0.977 233 I N -0.506 120.124 120.570 0.101 0.000 2.252 233 I HA -0.112 4.057 4.170 -0.000 0.000 0.245 233 I C 1.483 177.650 176.117 0.083 0.000 1.102 233 I CA 1.352 62.724 61.300 0.121 0.000 1.385 233 I CB -0.225 37.847 38.000 0.121 0.000 1.064 233 I HN 0.444 nan 8.210 nan 0.000 0.414 234 E N 2.269 122.504 120.200 0.059 0.000 1.986 234 E HA 0.114 4.464 4.350 -0.000 0.000 0.264 234 E C -0.059 176.559 176.600 0.031 0.000 1.023 234 E CA -0.347 56.080 56.400 0.044 0.000 0.834 234 E CB 0.484 30.205 29.700 0.035 0.000 1.111 234 E HN 0.237 nan 8.360 nan 0.000 0.417 235 T N 0.230 114.802 114.554 0.030 0.000 2.766 235 T HA 0.014 4.364 4.350 -0.000 0.000 0.295 235 T C 1.185 175.881 174.700 -0.006 0.000 1.024 235 T CA -0.446 61.660 62.100 0.010 0.000 1.018 235 T CB 1.395 70.269 68.868 0.009 0.000 1.002 235 T HN 0.568 nan 8.240 nan 0.000 0.532 236 E N -0.350 119.836 120.200 -0.025 0.000 2.097 236 E HA -0.184 4.165 4.350 -0.000 0.000 0.196 236 E C 1.887 178.453 176.600 -0.058 0.000 1.000 236 E CA 1.080 57.456 56.400 -0.041 0.000 0.804 236 E CB -0.195 29.471 29.700 -0.055 0.000 0.740 236 E HN 0.610 nan 8.360 nan 0.000 0.454 237 L N 0.873 122.048 121.223 -0.079 0.000 1.989 237 L HA -0.187 4.152 4.340 -0.000 0.000 0.211 237 L C 2.166 179.020 176.870 -0.026 0.000 1.071 237 L CA 1.729 56.508 54.840 -0.101 0.000 0.749 237 L CB -0.495 41.491 42.059 -0.121 0.000 0.890 237 L HN 0.244 nan 8.230 nan 0.000 0.431 238 L N -0.898 120.331 121.223 0.009 0.000 2.141 238 L HA -0.192 4.148 4.340 -0.000 0.000 0.209 238 L C 2.595 179.483 176.870 0.030 0.000 1.094 238 L CA 1.206 56.070 54.840 0.040 0.000 0.763 238 L CB -0.612 41.481 42.059 0.056 0.000 0.908 238 L HN 0.299 nan 8.230 nan 0.000 0.437 239 K N 0.327 120.735 120.400 0.013 0.000 2.032 239 K HA -0.172 4.148 4.320 -0.000 0.000 0.209 239 K C 2.265 178.869 176.600 0.008 0.000 1.048 239 K CA 1.510 57.803 56.287 0.010 0.000 0.927 239 K CB -0.258 32.242 32.500 0.001 0.000 0.712 239 K HN 0.276 nan 8.250 nan 0.000 0.441 240 A N 1.457 124.273 122.820 -0.006 0.000 1.902 240 A HA -0.122 4.197 4.320 -0.000 0.000 0.217 240 A C 2.365 179.958 177.584 0.014 0.000 1.181 240 A CA 1.864 53.897 52.037 -0.007 0.000 0.623 240 A CB -0.677 18.303 19.000 -0.034 0.000 0.818 240 A HN 0.349 nan 8.150 nan 0.000 0.443 241 A N -0.136 122.700 122.820 0.026 0.000 1.877 241 A HA -0.161 4.159 4.320 -0.000 0.000 0.216 241 A C 2.232 179.851 177.584 0.059 0.000 1.186 241 A CA 1.564 53.633 52.037 0.053 0.000 0.620 241 A CB -0.477 18.570 19.000 0.079 0.000 0.822 241 A HN 0.539 nan 8.150 nan 0.000 0.443 242 R N -0.476 120.055 120.500 0.051 0.000 2.120 242 R HA -0.071 4.269 4.340 -0.000 0.000 0.234 242 R C 2.381 178.704 176.300 0.038 0.000 1.123 242 R CA 1.099 57.227 56.100 0.048 0.000 0.975 242 R CB -0.467 29.857 30.300 0.040 0.000 0.866 242 R HN 0.519 nan 8.270 nan 0.000 0.446 243 A N 0.994 123.832 122.820 0.030 0.000 1.978 243 A HA -0.116 4.204 4.320 -0.000 0.000 0.220 243 A C 1.993 179.595 177.584 0.030 0.000 1.170 243 A CA 1.169 53.221 52.037 0.025 0.000 0.636 243 A CB -0.370 18.640 19.000 0.017 0.000 0.810 243 A HN 0.210 nan 8.150 nan 0.000 0.448 244 L N -1.669 119.577 121.223 0.038 0.000 2.554 244 L HA 0.187 4.527 4.340 -0.000 0.000 0.226 244 L C 1.654 178.555 176.870 0.052 0.000 1.137 244 L CA 0.559 55.426 54.840 0.046 0.000 0.863 244 L CB -0.166 41.926 42.059 0.056 0.000 0.985 244 L HN 0.585 nan 8.230 nan 0.000 0.451 245 G N -0.777 108.054 108.800 0.052 0.000 2.141 245 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.231 245 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.231 245 G C 0.226 175.170 174.900 0.072 0.000 0.984 245 G CA -0.180 44.952 45.100 0.054 0.000 0.660 245 G HN 0.285 nan 8.290 nan 0.000 0.525 246 C N 1.746 121.100 119.300 0.090 0.000 2.644 246 C HA 0.511 4.971 4.460 -0.000 0.000 0.417 246 C C 0.931 175.996 174.990 0.125 0.000 1.304 246 C CA -0.943 58.151 59.018 0.127 0.000 2.035 246 C CB 0.745 28.575 27.740 0.149 0.000 2.673 246 C HN 0.483 nan 8.230 nan 0.000 0.602 247 E N 1.835 122.124 120.200 0.150 0.000 2.392 247 E HA 0.275 4.625 4.350 -0.000 0.000 0.264 247 E C 0.324 177.034 176.600 0.184 0.000 1.024 247 E CA 0.489 56.969 56.400 0.133 0.000 0.903 247 E CB 0.651 30.415 29.700 0.107 0.000 0.963 247 E HN 0.866 nan 8.360 nan 0.000 0.432 248 T N -0.655 113.975 114.554 0.127 0.000 2.900 248 T HA 0.583 4.932 4.350 -0.000 0.000 0.295 248 T C -0.683 174.073 174.700 0.093 0.000 1.044 248 T CA -1.016 61.172 62.100 0.147 0.000 0.995 248 T CB 1.247 70.183 68.868 0.114 0.000 1.072 248 T HN 0.187 nan 8.240 nan 0.000 0.473 249 L N 2.865 124.161 121.223 0.122 0.000 2.342 249 L HA 0.580 4.920 4.340 -0.000 0.000 0.276 249 L C -0.684 176.233 176.870 0.078 0.000 0.997 249 L CA -0.376 54.491 54.840 0.045 0.000 0.838 249 L CB 0.882 42.942 42.059 0.001 0.000 1.224 249 L HN 0.951 nan 8.230 nan 0.000 0.416 250 D N 2.451 122.879 120.400 0.047 0.000 2.348 250 D HA 0.397 5.037 4.640 -0.000 0.000 0.249 250 D C 1.145 177.491 176.300 0.077 0.000 1.110 250 D CA -0.081 53.965 54.000 0.075 0.000 0.967 250 D CB 1.288 42.129 40.800 0.067 0.000 1.139 250 D HN 0.521 nan 8.370 nan 0.000 0.466 251 G N -0.854 108.028 108.800 0.138 0.000 2.598 251 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.215 251 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.215 251 G C 1.389 176.356 174.900 0.112 0.000 1.131 251 G CA 0.991 46.203 45.100 0.185 0.000 0.785 251 G HN 0.709 nan 8.290 nan 0.000 0.539 252 T N -0.951 113.621 114.554 0.031 0.000 2.915 252 T HA -0.045 4.305 4.350 -0.000 0.000 0.269 252 T C 2.263 176.740 174.700 -0.372 0.000 1.071 252 T CA 0.784 62.727 62.100 -0.262 0.000 1.132 252 T CB -0.223 68.522 68.868 -0.205 0.000 0.878 252 T HN 0.341 nan 8.240 nan 0.000 0.479 253 R N 0.259 120.651 120.500 -0.180 0.000 2.073 253 R HA 0.079 4.419 4.340 -0.000 0.000 0.234 253 R C 2.666 178.909 176.300 -0.095 0.000 1.134 253 R CA 1.756 57.779 56.100 -0.130 0.000 0.952 253 R CB -0.532 29.704 30.300 -0.106 0.000 0.850 253 R HN 0.438 nan 8.270 nan 0.000 0.433 254 M N 0.574 120.126 119.600 -0.079 0.000 2.175 254 M HA -0.088 4.392 4.480 -0.000 0.000 0.264 254 M C 2.209 178.475 176.300 -0.058 0.000 1.063 254 M CA 1.791 57.094 55.300 0.005 0.000 1.119 254 M CB -0.071 32.639 32.600 0.184 0.000 1.377 254 M HN 0.212 nan 8.290 nan 0.000 0.415 255 A N 0.557 123.264 122.820 -0.188 0.000 1.933 255 A HA -0.117 4.203 4.320 -0.000 0.000 0.218 255 A C 1.930 179.261 177.584 -0.421 0.000 1.175 255 A CA 1.561 53.412 52.037 -0.310 0.000 0.628 255 A CB -0.847 17.804 19.000 -0.583 0.000 0.814 255 A HN 0.617 nan 8.150 nan 0.000 0.444 256 I N -1.678 118.527 120.570 -0.610 0.000 2.277 256 I HA -0.155 4.014 4.170 -0.000 0.000 0.243 256 I C 2.380 178.256 176.117 -0.403 0.000 1.094 256 I CA 1.003 61.961 61.300 -0.570 0.000 1.393 256 I CB -0.460 37.125 38.000 -0.692 0.000 1.078 256 I HN 0.355 nan 8.210 nan 0.000 0.417 257 H N 0.940 119.887 119.070 -0.205 0.000 2.457 257 H HA -0.157 4.399 4.556 -0.000 0.000 0.294 257 H C 2.248 177.526 175.328 -0.083 0.000 1.064 257 H CA 1.691 57.656 56.048 -0.138 0.000 1.330 257 H CB -0.094 29.584 29.762 -0.140 0.000 1.395 257 H HN 0.492 nan 8.280 nan 0.000 0.541 258 Q N 0.827 120.646 119.800 0.032 0.000 2.124 258 Q HA -0.056 4.283 4.340 -0.000 0.000 0.202 258 Q C 2.271 178.305 176.000 0.057 0.000 0.977 258 Q CA 1.696 57.532 55.803 0.054 0.000 0.850 258 Q CB -0.493 28.291 28.738 0.077 0.000 0.901 258 Q HN 0.270 nan 8.270 nan 0.000 0.429 259 A N 0.670 123.503 122.820 0.023 0.000 1.898 259 A HA 0.016 4.336 4.320 -0.000 0.000 0.214 259 A C 2.347 179.900 177.584 -0.052 0.000 1.183 259 A CA 1.091 53.154 52.037 0.042 0.000 0.622 259 A CB -0.726 18.235 19.000 -0.066 0.000 0.824 259 A HN 0.226 nan 8.150 nan 0.000 0.444 260 V N 0.906 120.758 119.914 -0.103 0.000 2.252 260 V HA -0.288 3.832 4.120 -0.000 0.000 0.249 260 V C 2.178 178.298 176.094 0.042 0.000 1.056 260 V CA 2.504 64.767 62.300 -0.062 0.000 1.022 260 V CB -0.793 30.991 31.823 -0.065 0.000 0.641 260 V HN 0.496 nan 8.190 nan 0.000 0.445 261 D N 0.006 120.425 120.400 0.032 0.000 2.144 261 D HA -0.053 4.586 4.640 -0.000 0.000 0.200 261 D C 2.191 178.444 176.300 -0.078 0.000 0.978 261 D CA 1.497 55.495 54.000 -0.002 0.000 0.833 261 D CB -0.349 40.449 40.800 -0.004 0.000 0.961 261 D HN 0.435 nan 8.370 nan 0.000 0.470 262 A N 0.252 123.018 122.820 -0.090 0.000 1.898 262 A HA -0.150 4.170 4.320 -0.000 0.000 0.216 262 A C 2.097 179.443 177.584 -0.396 0.000 1.181 262 A CA 0.850 52.656 52.037 -0.385 0.000 0.620 262 A CB -0.988 17.850 19.000 -0.271 0.000 0.819 262 A HN 0.247 nan 8.150 nan 0.000 0.442 263 F N 0.502 120.453 119.950 0.003 0.000 2.134 263 F HA -0.179 4.348 4.527 -0.000 0.000 0.299 263 F C 2.398 178.246 175.800 0.079 0.000 1.097 263 F CA 2.100 60.222 58.000 0.203 0.000 1.264 263 F CB -0.187 38.856 39.000 0.072 0.000 1.001 263 F HN 0.198 nan 8.300 nan 0.000 0.479 264 R N 0.377 120.970 120.500 0.155 0.000 2.083 264 R HA -0.183 4.156 4.340 -0.000 0.000 0.237 264 R C 2.279 178.532 176.300 -0.078 0.000 1.137 264 R CA 2.038 58.166 56.100 0.045 0.000 0.951 264 R CB -0.580 29.746 30.300 0.045 0.000 0.851 264 R HN 0.412 nan 8.270 nan 0.000 0.434 265 L N -0.190 120.927 121.223 -0.177 0.000 2.046 265 L HA -0.164 4.176 4.340 -0.000 0.000 0.208 265 L C 2.260 179.084 176.870 -0.078 0.000 1.077 265 L CA 1.062 55.766 54.840 -0.227 0.000 0.747 265 L CB -0.390 41.403 42.059 -0.443 0.000 0.896 265 L HN 0.161 nan 8.230 nan 0.000 0.432 266 F N -0.151 119.747 119.950 -0.086 0.000 2.186 266 F HA -0.169 4.358 4.527 -0.001 0.000 0.299 266 F C 2.710 178.411 175.800 -0.165 0.000 1.090 266 F CA 1.605 59.542 58.000 -0.104 0.000 1.307 266 F CB -1.176 37.758 39.000 -0.110 0.000 1.019 266 F HN 0.216 nan 8.300 nan 0.000 0.489 267 T N -5.040 109.473 114.554 -0.068 0.000 2.955 267 T HA 0.424 4.773 4.350 -0.000 0.000 0.251 267 T C 1.795 176.441 174.700 -0.090 0.000 1.002 267 T CA 0.598 62.597 62.100 -0.168 0.000 0.970 267 T CB 0.318 68.899 68.868 -0.477 0.000 1.091 267 T HN 0.379 nan 8.240 nan 0.000 0.495 268 G N 1.662 110.425 108.800 -0.060 0.000 2.184 268 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.264 268 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.264 268 G C -0.051 174.853 174.900 0.006 0.000 0.975 268 G CA 0.486 45.575 45.100 -0.019 0.000 0.642 268 G HN 0.667 nan 8.290 nan 0.000 0.536 269 L N -0.043 121.189 121.223 0.015 0.000 2.379 269 L HA 0.641 4.981 4.340 -0.000 0.000 0.269 269 L C 0.574 177.541 176.870 0.161 0.000 1.084 269 L CA -0.991 53.912 54.840 0.105 0.000 0.802 269 L CB 1.180 43.357 42.059 0.197 0.000 1.175 269 L HN 0.098 nan 8.230 nan 0.000 0.448 270 E N 4.147 124.427 120.200 0.134 0.000 2.105 270 E HA 0.229 4.578 4.350 -0.000 0.000 0.285 270 E C -2.342 174.332 176.600 0.122 0.000 1.055 270 E CA -1.985 54.481 56.400 0.111 0.000 0.843 270 E CB 0.611 30.346 29.700 0.058 0.000 1.067 270 E HN 0.122 nan 8.360 nan 0.000 0.398 271 P HA 0.068 nan 4.420 nan 0.000 0.271 271 P C -0.589 176.669 177.300 -0.070 0.000 1.218 271 P CA -0.178 62.908 63.100 -0.023 0.000 0.780 271 P CB 0.692 32.356 31.700 -0.060 0.000 0.901 272 D N 2.154 122.476 120.400 -0.131 0.000 2.339 272 D HA 0.056 4.696 4.640 -0.000 0.000 0.241 272 D C 1.238 177.455 176.300 -0.138 0.000 1.183 272 D CA -0.349 53.588 54.000 -0.105 0.000 0.859 272 D CB 1.151 41.894 40.800 -0.095 0.000 1.067 272 D HN -0.072 nan 8.370 nan 0.000 0.484 273 V N 3.791 123.641 119.914 -0.106 0.000 2.343 273 V HA -0.272 3.847 4.120 -0.000 0.000 0.247 273 V C 2.602 178.607 176.094 -0.149 0.000 1.051 273 V CA 2.205 64.420 62.300 -0.142 0.000 1.036 273 V CB -0.658 31.125 31.823 -0.067 0.000 0.654 273 V HN 0.697 nan 8.190 nan 0.000 0.451 274 S N 0.434 116.074 115.700 -0.101 0.000 2.382 274 S HA -0.231 4.238 4.470 -0.000 0.000 0.228 274 S C 2.069 176.612 174.600 -0.094 0.000 1.027 274 S CA 1.341 59.488 58.200 -0.088 0.000 0.991 274 S CB -0.496 62.669 63.200 -0.059 0.000 0.823 274 S HN 0.572 nan 8.310 nan 0.000 0.469 275 R N 0.519 120.956 120.500 -0.105 0.000 2.075 275 R HA 0.106 4.446 4.340 -0.000 0.000 0.232 275 R C 2.576 178.799 176.300 -0.128 0.000 1.126 275 R CA 1.762 57.798 56.100 -0.107 0.000 0.963 275 R CB -0.462 29.768 30.300 -0.117 0.000 0.858 275 R HN 0.496 nan 8.270 nan 0.000 0.435 276 M N -0.293 119.200 119.600 -0.178 0.000 2.175 276 M HA -0.128 4.352 4.480 -0.000 0.000 0.264 276 M C 2.443 178.660 176.300 -0.139 0.000 1.063 276 M CA 1.427 56.609 55.300 -0.197 0.000 1.119 276 M CB -0.306 32.123 32.600 -0.286 0.000 1.377 276 M HN 0.075 nan 8.290 nan 0.000 0.415 277 R N 1.073 121.476 120.500 -0.160 0.000 2.083 277 R HA -0.178 4.161 4.340 -0.000 0.000 0.237 277 R C 1.763 178.053 176.300 -0.017 0.000 1.137 277 R CA 1.900 57.928 56.100 -0.119 0.000 0.951 277 R CB -0.154 30.057 30.300 -0.149 0.000 0.851 277 R HN 0.415 nan 8.270 nan 0.000 0.434 278 E N -0.633 119.545 120.200 -0.036 0.000 2.110 278 E HA -0.135 4.215 4.350 -0.000 0.000 0.193 278 E C 1.897 178.495 176.600 -0.004 0.000 0.988 278 E CA 1.759 58.150 56.400 -0.015 0.000 0.804 278 E CB 0.009 29.691 29.700 -0.031 0.000 0.745 278 E HN 0.428 nan 8.360 nan 0.000 0.458 279 T N 1.017 115.560 114.554 -0.019 0.000 2.684 279 T HA -0.189 4.160 4.350 -0.000 0.000 0.267 279 T C 1.504 176.206 174.700 0.004 0.000 1.036 279 T CA 1.166 63.253 62.100 -0.022 0.000 1.148 279 T CB -0.448 68.391 68.868 -0.048 0.000 0.863 279 T HN 0.177 nan 8.240 nan 0.000 0.436 280 F N 1.572 121.452 119.950 -0.117 0.000 2.095 280 F HA -0.081 4.446 4.527 -0.001 0.000 0.298 280 F C 1.927 177.681 175.800 -0.077 0.000 1.104 280 F CA 1.324 59.252 58.000 -0.118 0.000 1.232 280 F CB -0.342 38.561 39.000 -0.162 0.000 0.987 280 F HN 0.044 nan 8.300 nan 0.000 0.475 281 L N -0.110 121.211 121.223 0.163 0.000 2.275 281 L HA -0.150 4.190 4.340 -0.000 0.000 0.215 281 L C 2.476 179.340 176.870 -0.010 0.000 1.119 281 L CA 1.136 56.030 54.840 0.090 0.000 0.790 281 L CB -0.795 41.325 42.059 0.102 0.000 0.919 281 L HN 0.307 nan 8.230 nan 0.000 0.443 282 S N -0.753 114.929 115.700 -0.031 0.000 2.522 282 S HA 0.087 4.557 4.470 -0.000 0.000 0.227 282 S C 0.810 175.371 174.600 -0.065 0.000 0.986 282 S CA -0.020 58.156 58.200 -0.040 0.000 0.929 282 S CB -0.258 62.922 63.200 -0.033 0.000 0.769 282 S HN 0.233 nan 8.310 nan 0.000 0.529 283 L N 0.000 121.153 121.223 -0.117 0.000 2.949 283 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 283 L CA 0.000 54.764 54.840 -0.128 0.000 0.813 283 L CB 0.000 41.945 42.059 -0.189 0.000 0.961 283 L HN 0.000 nan 8.230 nan 0.000 0.502