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 2ba1_1_E DATA FIRST_RESID 9 DATA SEQUENCE EKLIVDGLRL DGRKFDELRP IKIEASVLKR ADGSCYLEMG KNKVIAAVFG DATA SEQUENCE PREVHPRHLQ DPSKAIIRYR YNMAPFSVEE RKRPGPDRRS IEISKVSKEA DATA SEQUENCE FEAVIMKELF PRSAIDIFVE VLQADAGSRT ACLNAASVAL VDAGVPMKGM DATA SEQUENCE ITSVAVGKAD GQLVLDPMKE EDNFGEADMP FAFLIRNGKI ESIALLQMDG DATA SEQUENCE RMTRDEVKQA IELAKKGALQ IYEMQREAIL RRYIEVGEEM DEITE 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 9 E HA 0.000 nan 4.350 nan 0.000 0.291 9 E C 0.000 176.562 176.600 -0.064 0.000 1.382 9 E CA 0.000 56.335 56.400 -0.109 0.000 0.976 9 E CB 0.000 29.583 29.700 -0.195 0.000 0.812 10 K N 0.388 120.743 120.400 -0.075 0.000 2.554 10 K HA 0.292 4.612 4.320 -0.001 0.000 0.292 10 K C -1.131 175.445 176.600 -0.040 0.000 1.117 10 K CA 0.204 56.470 56.287 -0.037 0.000 1.080 10 K CB -0.060 32.424 32.500 -0.027 0.000 1.401 10 K HN 0.256 nan 8.250 nan 0.000 0.437 11 L N 2.769 123.983 121.223 -0.015 0.000 2.162 11 L HA 0.324 4.663 4.340 -0.001 0.000 0.205 11 L C 0.600 177.477 176.870 0.012 0.000 1.086 11 L CA 0.367 55.206 54.840 -0.002 0.000 0.778 11 L CB 0.100 42.176 42.059 0.029 0.000 0.928 11 L HN 0.503 nan 8.230 nan 0.000 0.446 12 I N 1.544 122.124 120.570 0.017 0.000 2.410 12 I HA 0.247 4.416 4.170 -0.001 0.000 0.286 12 I C -0.531 175.595 176.117 0.015 0.000 1.009 12 I CA -0.515 60.799 61.300 0.024 0.000 1.111 12 I CB 1.679 39.699 38.000 0.033 0.000 1.262 12 I HN -0.255 nan 8.210 nan 0.000 0.443 13 V N 2.398 122.321 119.914 0.014 0.000 2.349 13 V HA 0.563 4.683 4.120 -0.001 0.000 0.284 13 V C -0.359 175.743 176.094 0.015 0.000 1.014 13 V CA -0.686 61.620 62.300 0.010 0.000 0.826 13 V CB 1.174 32.999 31.823 0.003 0.000 1.009 13 V HN 0.744 nan 8.190 nan 0.000 0.431 14 D N 3.917 124.326 120.400 0.015 0.000 2.739 14 D HA -0.114 4.526 4.640 -0.001 0.000 0.240 14 D C 1.412 177.730 176.300 0.029 0.000 1.114 14 D CA 2.051 56.062 54.000 0.018 0.000 0.695 14 D CB -1.268 39.541 40.800 0.015 0.000 1.078 14 D HN 1.801 nan 8.370 nan 0.000 0.434 15 G N -1.193 107.629 108.800 0.036 0.000 2.196 15 G HA2 -0.321 3.638 3.960 -0.001 0.000 0.268 15 G HA3 -0.321 3.638 3.960 -0.001 0.000 0.268 15 G C 0.321 175.264 174.900 0.071 0.000 0.975 15 G CA 0.684 45.821 45.100 0.061 0.000 0.648 15 G HN 0.527 nan 8.290 nan 0.000 0.538 16 L N 0.711 121.964 121.223 0.049 0.000 2.333 16 L HA 0.524 4.863 4.340 -0.001 0.000 0.280 16 L C 1.105 177.997 176.870 0.037 0.000 1.004 16 L CA -1.179 53.687 54.840 0.043 0.000 0.820 16 L CB 1.381 43.458 42.059 0.029 0.000 1.247 16 L HN 0.100 nan 8.230 nan 0.000 0.416 17 R N 1.772 122.298 120.500 0.042 0.000 2.822 17 R HA 0.098 4.438 4.340 -0.001 0.000 0.277 17 R C 0.506 176.817 176.300 0.020 0.000 1.102 17 R CA -0.800 55.321 56.100 0.035 0.000 1.207 17 R CB 0.475 30.802 30.300 0.043 0.000 1.139 17 R HN 0.354 nan 8.270 nan 0.000 0.557 18 L N 1.992 123.222 121.223 0.011 0.000 2.834 18 L HA -0.110 4.230 4.340 -0.001 0.000 0.252 18 L C 0.747 177.619 176.870 0.004 0.000 1.152 18 L CA 1.489 56.328 54.840 -0.001 0.000 0.898 18 L CB -1.217 40.831 42.059 -0.018 0.000 1.078 18 L HN 0.698 nan 8.230 nan 0.000 0.439 19 D N -4.162 116.244 120.400 0.011 0.000 2.497 19 D HA 0.173 4.813 4.640 -0.001 0.000 0.256 19 D C 1.276 177.583 176.300 0.011 0.000 1.273 19 D CA 0.762 54.768 54.000 0.011 0.000 0.812 19 D CB 0.256 41.065 40.800 0.015 0.000 1.190 19 D HN 0.081 nan 8.370 nan 0.000 0.524 20 G N 1.023 109.831 108.800 0.012 0.000 2.213 20 G HA2 -0.257 3.703 3.960 -0.001 0.000 0.226 20 G HA3 -0.257 3.703 3.960 -0.001 0.000 0.226 20 G C 0.287 175.193 174.900 0.011 0.000 0.992 20 G CA -0.168 44.939 45.100 0.012 0.000 0.632 20 G HN 0.390 nan 8.290 nan 0.000 0.511 21 R N 0.396 120.902 120.500 0.011 0.000 2.679 21 R HA 0.553 4.892 4.340 -0.001 0.000 0.269 21 R C 0.080 176.385 176.300 0.008 0.000 1.076 21 R CA -0.028 56.072 56.100 0.001 0.000 1.160 21 R CB 0.525 30.825 30.300 -0.001 0.000 1.054 21 R HN 0.129 nan 8.270 nan 0.000 0.507 22 K N 0.889 121.275 120.400 -0.023 0.000 2.090 22 K HA 0.110 4.429 4.320 -0.001 0.000 0.249 22 K C 1.012 177.585 176.600 -0.046 0.000 0.995 22 K CA -0.403 55.877 56.287 -0.012 0.000 0.914 22 K CB 0.259 32.713 32.500 -0.077 0.000 1.057 22 K HN 0.518 nan 8.250 nan 0.000 0.462 23 F N 0.437 120.396 119.950 0.015 0.000 2.147 23 F HA -0.210 4.316 4.527 -0.001 0.000 0.301 23 F C 0.970 176.782 175.800 0.019 0.000 1.084 23 F CA 1.354 59.364 58.000 0.018 0.000 1.268 23 F CB -0.278 38.732 39.000 0.016 0.000 1.009 23 F HN 0.530 nan 8.300 nan 0.000 0.486 24 D N 0.056 119.760 120.400 -1.160 0.000 2.525 24 D HA 0.081 4.720 4.640 -0.001 0.000 0.229 24 D C -0.263 175.805 176.300 -0.387 0.000 1.202 24 D CA -0.236 53.286 54.000 -0.797 0.000 0.828 24 D CB -0.622 39.474 40.800 -1.173 0.000 1.008 24 D HN 0.651 nan 8.370 nan 0.000 0.493 25 E N 1.108 121.158 120.200 -0.251 0.000 2.133 25 E HA 0.304 4.653 4.350 -0.001 0.000 0.274 25 E C -0.198 176.360 176.600 -0.069 0.000 0.930 25 E CA -0.678 55.639 56.400 -0.139 0.000 0.770 25 E CB 1.317 30.951 29.700 -0.110 0.000 1.104 25 E HN 0.106 nan 8.360 nan 0.000 0.403 26 L N 3.335 124.529 121.223 -0.048 0.000 2.479 26 L HA 0.220 4.560 4.340 -0.001 0.000 0.270 26 L C 1.068 177.933 176.870 -0.008 0.000 1.236 26 L CA 0.038 54.869 54.840 -0.016 0.000 0.823 26 L CB 0.297 42.352 42.059 -0.007 0.000 1.098 26 L HN 0.532 nan 8.230 nan 0.000 0.500 27 R N 1.434 121.938 120.500 0.007 0.000 2.528 27 R HA 0.273 4.613 4.340 -0.001 0.000 0.271 27 R C -2.194 174.110 176.300 0.008 0.000 1.056 27 R CA -1.634 54.472 56.100 0.010 0.000 1.117 27 R CB 0.293 30.605 30.300 0.020 0.000 1.085 27 R HN 0.396 nan 8.270 nan 0.000 0.530 28 P HA -0.038 nan 4.420 nan 0.000 0.258 28 P C -0.565 176.739 177.300 0.006 0.000 1.187 28 P CA 0.863 63.967 63.100 0.007 0.000 0.767 28 P CB 0.337 32.044 31.700 0.011 0.000 0.770 29 I N 3.221 123.792 120.570 0.002 0.000 2.676 29 I HA 0.464 4.633 4.170 -0.001 0.000 0.309 29 I C 0.670 176.783 176.117 -0.007 0.000 0.990 29 I CA -0.763 60.534 61.300 -0.005 0.000 1.168 29 I CB 1.784 39.783 38.000 -0.001 0.000 1.343 29 I HN 0.270 nan 8.210 nan 0.000 0.482 30 K N 5.344 125.731 120.400 -0.023 0.000 2.542 30 K HA 0.681 5.001 4.320 -0.001 0.000 0.259 30 K C -1.980 174.597 176.600 -0.039 0.000 0.932 30 K CA -0.499 55.781 56.287 -0.012 0.000 0.820 30 K CB 2.204 34.713 32.500 0.015 0.000 1.345 30 K HN 0.547 nan 8.250 nan 0.000 0.432 31 I N 2.071 122.636 120.570 -0.007 0.000 2.656 31 I HA 0.327 4.497 4.170 -0.001 0.000 0.292 31 I C -1.278 174.860 176.117 0.035 0.000 1.144 31 I CA -0.707 60.588 61.300 -0.008 0.000 1.038 31 I CB 2.477 40.472 38.000 -0.009 0.000 1.244 31 I HN 0.644 nan 8.210 nan 0.000 0.420 32 E N 3.635 123.874 120.200 0.065 0.000 2.263 32 E HA 0.725 5.075 4.350 -0.001 0.000 0.268 32 E C -1.164 175.479 176.600 0.071 0.000 0.884 32 E CA -0.475 55.977 56.400 0.085 0.000 0.766 32 E CB 2.278 32.066 29.700 0.148 0.000 1.196 32 E HN 0.727 nan 8.360 nan 0.000 0.416 33 A N 2.103 124.949 122.820 0.045 0.000 2.269 33 A HA 0.616 4.935 4.320 -0.001 0.000 0.319 33 A C -0.137 177.460 177.584 0.023 0.000 1.110 33 A CA -0.230 51.825 52.037 0.030 0.000 0.847 33 A CB 0.753 19.766 19.000 0.021 0.000 1.161 33 A HN 0.735 nan 8.150 nan 0.000 0.497 34 S N -1.011 114.692 115.700 0.004 0.000 3.386 34 S HA -0.122 4.347 4.470 -0.001 0.000 0.403 34 S C 0.585 175.184 174.600 -0.002 0.000 0.893 34 S CA 0.532 58.727 58.200 -0.009 0.000 1.336 34 S CB -1.243 61.952 63.200 -0.008 0.000 0.925 34 S HN 1.087 nan 8.310 nan 0.000 0.589 35 V N 0.762 120.677 119.914 0.002 0.000 3.645 35 V HA 0.247 4.366 4.120 -0.001 0.000 0.275 35 V C 0.505 176.592 176.094 -0.011 0.000 1.356 35 V CA 0.735 63.038 62.300 0.005 0.000 1.051 35 V CB 0.234 32.081 31.823 0.040 0.000 0.828 35 V HN 0.622 nan 8.190 nan 0.000 0.441 36 L N 0.666 121.876 121.223 -0.022 0.000 2.305 36 L HA 0.438 4.778 4.340 -0.001 0.000 0.284 36 L C 1.187 178.036 176.870 -0.034 0.000 1.013 36 L CA -0.179 54.645 54.840 -0.026 0.000 0.819 36 L CB 1.771 43.809 42.059 -0.034 0.000 1.227 36 L HN -0.004 nan 8.230 nan 0.000 0.417 37 K N 2.468 122.857 120.400 -0.019 0.000 2.057 37 K HA 0.030 4.349 4.320 -0.001 0.000 0.206 37 K C 0.525 177.119 176.600 -0.010 0.000 1.050 37 K CA 0.859 57.137 56.287 -0.016 0.000 0.935 37 K CB 0.365 32.860 32.500 -0.008 0.000 0.715 37 K HN 0.418 nan 8.250 nan 0.000 0.439 38 R N 1.316 121.823 120.500 0.011 0.000 3.235 38 R HA 0.325 4.664 4.340 -0.001 0.000 0.232 38 R C -1.026 175.314 176.300 0.067 0.000 1.475 38 R CA 0.012 56.145 56.100 0.056 0.000 1.405 38 R CB 0.397 30.745 30.300 0.081 0.000 1.266 38 R HN 0.301 nan 8.270 nan 0.000 0.650 39 A N 0.741 123.518 122.820 -0.070 0.000 2.594 39 A HA 0.207 4.526 4.320 -0.001 0.000 0.301 39 A C -0.291 177.106 177.584 -0.312 0.000 1.022 39 A CA -0.768 51.033 52.037 -0.392 0.000 0.738 39 A CB 0.841 19.540 19.000 -0.502 0.000 1.263 39 A HN 0.260 nan 8.150 nan 0.000 0.409 40 D N 0.787 120.957 120.400 -0.384 0.000 2.178 40 D HA 0.231 4.870 4.640 -0.001 0.000 0.202 40 D C 1.011 177.192 176.300 -0.199 0.000 0.974 40 D CA 2.352 56.222 54.000 -0.216 0.000 0.841 40 D CB 0.222 40.915 40.800 -0.179 0.000 0.953 40 D HN 1.058 nan 8.370 nan 0.000 0.478 41 G N -0.955 107.683 108.800 -0.271 0.000 2.742 41 G HA2 0.529 4.489 3.960 -0.001 0.000 0.296 41 G HA3 0.529 4.489 3.960 -0.001 0.000 0.296 41 G C -0.974 173.806 174.900 -0.200 0.000 1.436 41 G CA -0.292 44.696 45.100 -0.186 0.000 0.928 41 G HN 0.136 nan 8.290 nan 0.000 0.520 42 S N -1.655 113.973 115.700 -0.119 0.000 2.752 42 S HA 0.835 5.304 4.470 -0.001 0.000 0.284 42 S C -1.009 173.576 174.600 -0.025 0.000 1.189 42 S CA -0.561 57.589 58.200 -0.083 0.000 0.835 42 S CB 1.718 64.874 63.200 -0.073 0.000 1.192 42 S HN 2.341 nan 8.310 nan 0.000 0.506 43 C N 0.894 120.203 119.300 0.016 0.000 3.259 43 C HA 0.569 5.029 4.460 -0.001 0.000 0.431 43 C C -2.235 172.821 174.990 0.110 0.000 0.967 43 C CA -0.549 58.500 59.018 0.052 0.000 1.175 43 C CB -0.132 27.623 27.740 0.026 0.000 1.566 43 C HN 1.117 nan 8.230 nan 0.000 0.615 44 Y N 6.971 127.277 120.300 0.010 0.000 2.328 44 Y HA 0.797 5.346 4.550 -0.001 0.000 0.337 44 Y C -0.835 175.082 175.900 0.029 0.000 1.008 44 Y CA -0.911 57.201 58.100 0.020 0.000 1.129 44 Y CB 0.987 39.457 38.460 0.017 0.000 1.185 44 Y HN 0.872 nan 8.280 nan 0.000 0.476 45 L N 6.047 126.932 121.223 -0.563 0.000 2.388 45 L HA 0.612 4.951 4.340 -0.001 0.000 0.264 45 L C -1.468 175.064 176.870 -0.562 0.000 0.998 45 L CA -0.660 53.934 54.840 -0.409 0.000 0.817 45 L CB 2.222 44.189 42.059 -0.152 0.000 1.338 45 L HN 0.828 nan 8.230 nan 0.000 0.414 46 E N 4.253 124.256 120.200 -0.328 0.000 2.293 46 E HA 0.519 4.869 4.350 -0.001 0.000 0.270 46 E C -1.251 175.300 176.600 -0.081 0.000 0.879 46 E CA -0.559 55.717 56.400 -0.208 0.000 0.756 46 E CB 2.886 32.496 29.700 -0.149 0.000 1.208 46 E HN 0.562 nan 8.360 nan 0.000 0.428 47 M N 2.394 121.974 119.600 -0.035 0.000 2.134 47 M HA 0.292 4.772 4.480 -0.001 0.000 0.249 47 M C 0.059 176.370 176.300 0.017 0.000 0.955 47 M CA -0.080 55.220 55.300 0.000 0.000 1.037 47 M CB 1.509 34.119 32.600 0.017 0.000 2.110 47 M HN 0.853 nan 8.290 nan 0.000 0.449 48 G N 2.860 111.671 108.800 0.018 0.000 2.547 48 G HA2 -0.268 3.692 3.960 -0.001 0.000 0.271 48 G HA3 -0.268 3.692 3.960 -0.001 0.000 0.271 48 G C 0.463 175.383 174.900 0.034 0.000 1.209 48 G CA -0.167 44.949 45.100 0.028 0.000 0.959 48 G HN 0.616 nan 8.290 nan 0.000 0.563 49 K N 1.513 121.939 120.400 0.043 0.000 2.442 49 K HA 0.008 4.327 4.320 -0.001 0.000 0.198 49 K C 1.018 177.654 176.600 0.059 0.000 1.042 49 K CA 0.299 56.618 56.287 0.052 0.000 0.958 49 K CB -0.530 32.004 32.500 0.056 0.000 0.766 49 K HN 0.455 nan 8.250 nan 0.000 0.474 50 N N 2.452 121.182 118.700 0.049 0.000 2.468 50 N HA 0.001 4.741 4.740 -0.001 0.000 0.265 50 N C -0.351 175.174 175.510 0.026 0.000 1.199 50 N CA 0.518 53.597 53.050 0.049 0.000 0.928 50 N CB 0.643 39.157 38.487 0.046 0.000 1.059 50 N HN -0.003 nan 8.380 nan 0.000 0.467 51 K N 2.003 122.437 120.400 0.057 0.000 2.483 51 K HA 0.444 4.764 4.320 -0.001 0.000 0.256 51 K C -0.887 175.755 176.600 0.070 0.000 0.961 51 K CA -0.577 55.748 56.287 0.064 0.000 0.873 51 K CB 1.874 34.509 32.500 0.224 0.000 1.107 51 K HN 0.151 nan 8.250 nan 0.000 0.432 52 V N 3.897 123.775 119.914 -0.060 0.000 2.960 52 V HA 0.561 4.680 4.120 -0.001 0.000 0.315 52 V C -0.645 175.479 176.094 0.049 0.000 1.087 52 V CA -1.019 61.285 62.300 0.008 0.000 0.982 52 V CB 2.425 34.250 31.823 0.002 0.000 1.039 52 V HN 0.701 nan 8.190 nan 0.000 0.437 53 I N 2.291 122.926 120.570 0.108 0.000 2.548 53 I HA 0.773 4.943 4.170 -0.001 0.000 0.287 53 I C -0.382 175.783 176.117 0.079 0.000 1.103 53 I CA -0.356 61.034 61.300 0.150 0.000 1.049 53 I CB 1.464 39.592 38.000 0.214 0.000 1.232 53 I HN 0.750 nan 8.210 nan 0.000 0.429 54 A N 5.776 128.629 122.820 0.055 0.000 2.325 54 A HA 0.973 5.292 4.320 -0.001 0.000 0.333 54 A C -0.884 176.698 177.584 -0.003 0.000 1.155 54 A CA -0.302 51.742 52.037 0.012 0.000 0.814 54 A CB 1.535 20.526 19.000 -0.015 0.000 1.206 54 A HN 0.932 nan 8.150 nan 0.000 0.482 55 A N 0.999 123.819 122.820 0.001 0.000 2.449 55 A HA 0.704 5.023 4.320 -0.001 0.000 0.302 55 A C -1.242 176.286 177.584 -0.092 0.000 1.048 55 A CA -0.433 51.566 52.037 -0.062 0.000 0.708 55 A CB 1.539 20.571 19.000 0.053 0.000 1.274 55 A HN 1.227 nan 8.150 nan 0.000 0.410 56 V N 1.581 121.296 119.914 -0.331 0.000 2.656 56 V HA 0.564 4.683 4.120 -0.001 0.000 0.307 56 V C -1.466 174.313 176.094 -0.525 0.000 1.051 56 V CA -0.279 61.858 62.300 -0.271 0.000 0.893 56 V CB 1.673 33.358 31.823 -0.231 0.000 0.999 56 V HN 0.738 nan 8.190 nan 0.000 0.426 57 F N 3.013 122.966 119.950 0.005 0.000 2.359 57 F HA 0.593 5.119 4.527 -0.001 0.000 0.369 57 F C 1.208 176.967 175.800 -0.069 0.000 1.084 57 F CA -0.562 57.435 58.000 -0.004 0.000 1.096 57 F CB 1.215 40.255 39.000 0.065 0.000 1.335 57 F HN 0.653 nan 8.300 nan 0.000 0.457 58 G N 3.536 112.310 108.800 -0.043 0.000 3.365 58 G HA2 -0.083 3.877 3.960 -0.001 0.000 0.238 58 G HA3 -0.083 3.877 3.960 -0.001 0.000 0.238 58 G C -2.184 172.621 174.900 -0.157 0.000 1.264 58 G CA -0.978 44.045 45.100 -0.128 0.000 0.876 58 G HN 0.413 nan 8.290 nan 0.000 0.610 59 P HA 0.003 nan 4.420 nan 0.000 0.237 59 P C 0.101 177.301 177.300 -0.166 0.000 1.149 59 P CA 0.774 63.644 63.100 -0.384 0.000 1.254 59 P CB -0.321 30.797 31.700 -0.971 0.000 1.382 60 R N 1.692 122.137 120.500 -0.093 0.000 2.943 60 R HA 0.574 4.914 4.340 -0.001 0.000 0.246 60 R C -0.497 175.770 176.300 -0.056 0.000 1.201 60 R CA -1.129 54.936 56.100 -0.058 0.000 1.056 60 R CB 1.066 31.332 30.300 -0.056 0.000 1.243 60 R HN 0.088 nan 8.270 nan 0.000 0.498 61 E N 0.860 121.017 120.200 -0.072 0.000 2.259 61 E HA 0.102 4.452 4.350 -0.001 0.000 0.281 61 E C -0.655 175.853 176.600 -0.152 0.000 1.037 61 E CA -0.568 55.799 56.400 -0.056 0.000 0.854 61 E CB 1.864 31.578 29.700 0.024 0.000 1.051 61 E HN 0.314 nan 8.360 nan 0.000 0.409 62 V N 6.263 126.141 119.914 -0.059 0.000 2.397 62 V HA -0.048 4.071 4.120 -0.001 0.000 0.262 62 V C 0.736 176.847 176.094 0.029 0.000 1.047 62 V CA 0.050 62.319 62.300 -0.050 0.000 1.003 62 V CB -0.018 31.805 31.823 0.001 0.000 1.037 62 V HN 0.741 nan 8.190 nan 0.000 0.480 63 H N 6.739 125.810 119.070 0.001 0.000 2.290 63 H HA 0.035 4.590 4.556 -0.001 0.000 0.298 63 H C -1.048 174.267 175.328 -0.021 0.000 1.087 63 H CA 1.445 57.488 56.048 -0.010 0.000 1.291 63 H CB -1.293 28.464 29.762 -0.008 0.000 1.369 63 H HN 0.650 nan 8.280 nan 0.000 0.492 64 P HA 0.069 nan 4.420 nan 0.000 0.266 64 P C 0.733 178.030 177.300 -0.005 0.000 1.419 64 P CA 0.061 63.191 63.100 0.051 0.000 1.112 64 P CB 0.062 31.811 31.700 0.082 0.000 1.438 65 R N 2.748 123.194 120.500 -0.089 0.000 2.228 65 R HA -0.260 4.080 4.340 -0.001 0.000 0.264 65 R C 1.762 177.982 176.300 -0.134 0.000 1.179 65 R CA 1.813 57.830 56.100 -0.139 0.000 0.998 65 R CB -0.379 29.791 30.300 -0.217 0.000 0.885 65 R HN 0.530 nan 8.270 nan 0.000 0.466 66 H N -0.302 118.787 119.070 0.032 0.000 2.423 66 H HA -0.076 4.480 4.556 -0.001 0.000 0.297 66 H C 1.479 176.823 175.328 0.026 0.000 1.075 66 H CA 1.318 57.382 56.048 0.026 0.000 1.342 66 H CB -0.038 29.737 29.762 0.022 0.000 1.395 66 H HN 0.284 nan 8.280 nan 0.000 0.530 67 L N 1.214 122.515 121.223 0.129 0.000 2.645 67 L HA 0.083 4.422 4.340 -0.001 0.000 0.234 67 L C 0.978 177.883 176.870 0.059 0.000 1.165 67 L CA 0.031 54.922 54.840 0.085 0.000 0.944 67 L CB -0.061 42.041 42.059 0.071 0.000 1.149 67 L HN 0.143 nan 8.230 nan 0.000 0.446 68 Q N 0.677 120.509 119.800 0.054 0.000 2.260 68 Q HA 0.131 4.470 4.340 -0.001 0.000 0.242 68 Q C -0.867 175.160 176.000 0.045 0.000 0.932 68 Q CA -0.292 55.536 55.803 0.042 0.000 0.891 68 Q CB 1.510 30.266 28.738 0.031 0.000 1.222 68 Q HN 0.022 nan 8.270 nan 0.000 0.453 69 D N 3.027 123.453 120.400 0.043 0.000 2.549 69 D HA 0.222 4.862 4.640 -0.001 0.000 0.251 69 D C -1.989 174.335 176.300 0.040 0.000 1.153 69 D CA -1.829 52.196 54.000 0.042 0.000 0.861 69 D CB 1.869 42.695 40.800 0.043 0.000 1.207 69 D HN 0.372 nan 8.370 nan 0.000 0.543 70 P HA -0.074 nan 4.420 nan 0.000 0.234 70 P C 0.788 178.104 177.300 0.027 0.000 1.167 70 P CA 0.648 63.765 63.100 0.030 0.000 0.763 70 P CB 0.464 32.179 31.700 0.025 0.000 0.835 71 S N -1.677 114.039 115.700 0.028 0.000 2.575 71 S HA 0.162 4.631 4.470 -0.001 0.000 0.230 71 S C 0.684 175.301 174.600 0.028 0.000 1.062 71 S CA -0.330 57.884 58.200 0.022 0.000 0.913 71 S CB -0.105 63.106 63.200 0.018 0.000 0.837 71 S HN 0.238 nan 8.310 nan 0.000 0.487 72 K N 0.222 120.648 120.400 0.042 0.000 2.533 72 K HA 0.825 5.144 4.320 -0.001 0.000 0.272 72 K C -1.009 175.639 176.600 0.080 0.000 0.985 72 K CA -0.961 55.362 56.287 0.059 0.000 0.876 72 K CB 1.504 34.035 32.500 0.053 0.000 1.452 72 K HN 0.090 nan 8.250 nan 0.000 0.439 73 A N 1.625 124.514 122.820 0.115 0.000 2.351 73 A HA 0.519 4.838 4.320 -0.001 0.000 0.257 73 A C 0.247 177.877 177.584 0.077 0.000 1.087 73 A CA -0.911 51.193 52.037 0.111 0.000 0.798 73 A CB -0.163 18.932 19.000 0.158 0.000 1.033 73 A HN 0.772 nan 8.150 nan 0.000 0.488 74 I N -0.606 119.997 120.570 0.054 0.000 2.566 74 I HA 0.623 4.792 4.170 -0.001 0.000 0.303 74 I C -0.827 175.311 176.117 0.035 0.000 0.983 74 I CA -0.712 60.614 61.300 0.043 0.000 1.235 74 I CB 0.987 39.007 38.000 0.033 0.000 1.386 74 I HN 0.297 nan 8.210 nan 0.000 0.494 75 I N 4.659 125.254 120.570 0.041 0.000 2.404 75 I HA 0.513 4.682 4.170 -0.001 0.000 0.293 75 I C -0.049 176.085 176.117 0.030 0.000 0.992 75 I CA -0.450 60.873 61.300 0.038 0.000 1.149 75 I CB 1.459 39.509 38.000 0.083 0.000 1.315 75 I HN 0.753 nan 8.210 nan 0.000 0.446 76 R N 4.998 125.489 120.500 -0.016 0.000 2.599 76 R HA 0.506 4.845 4.340 -0.001 0.000 0.295 76 R C -1.631 174.631 176.300 -0.064 0.000 0.963 76 R CA -0.799 55.279 56.100 -0.037 0.000 0.883 76 R CB 2.866 33.109 30.300 -0.094 0.000 1.171 76 R HN 0.547 nan 8.270 nan 0.000 0.450 77 Y N 1.980 122.203 120.300 -0.128 0.000 2.346 77 Y HA 0.366 4.915 4.550 -0.001 0.000 0.332 77 Y C -0.888 174.965 175.900 -0.079 0.000 0.985 77 Y CA -0.854 57.176 58.100 -0.115 0.000 1.112 77 Y CB 1.541 40.010 38.460 0.015 0.000 1.170 77 Y HN 0.410 nan 8.280 nan 0.000 0.447 78 R N 6.135 126.588 120.500 -0.079 0.000 2.320 78 R HA 0.233 4.573 4.340 -0.001 0.000 0.319 78 R C -2.001 174.421 176.300 0.202 0.000 0.969 78 R CA -0.723 55.439 56.100 0.104 0.000 0.857 78 R CB 0.668 31.005 30.300 0.062 0.000 1.160 78 R HN 0.761 nan 8.270 nan 0.000 0.491 79 Y N 4.579 125.018 120.300 0.232 0.000 2.383 79 Y HA 0.341 4.891 4.550 -0.001 0.000 0.344 79 Y C -1.114 174.858 175.900 0.121 0.000 0.986 79 Y CA -0.394 57.836 58.100 0.216 0.000 1.175 79 Y CB 0.643 39.254 38.460 0.252 0.000 1.152 79 Y HN 0.591 nan 8.280 nan 0.000 0.511 80 N N 5.914 124.438 118.700 -0.292 0.000 2.249 80 N HA 0.424 5.163 4.740 -0.001 0.000 0.296 80 N C -1.544 173.735 175.510 -0.384 0.000 1.051 80 N CA -0.613 52.294 53.050 -0.238 0.000 0.815 80 N CB 1.386 39.830 38.487 -0.073 0.000 1.487 80 N HN 0.693 nan 8.380 nan 0.000 0.475 81 M N 2.179 121.609 119.600 -0.283 0.000 2.300 81 M HA 0.535 5.014 4.480 -0.001 0.000 0.348 81 M C 0.107 176.260 176.300 -0.244 0.000 1.151 81 M CA -0.959 54.189 55.300 -0.254 0.000 1.046 81 M CB 1.641 34.155 32.600 -0.143 0.000 1.647 81 M HN 0.627 nan 8.290 nan 0.000 0.451 82 A N 4.459 127.067 122.820 -0.354 0.000 2.386 82 A HA 0.406 4.726 4.320 -0.001 0.000 0.248 82 A C -1.605 175.675 177.584 -0.507 0.000 1.082 82 A CA -1.263 50.429 52.037 -0.575 0.000 0.789 82 A CB -0.341 17.966 19.000 -1.156 0.000 1.025 82 A HN 0.654 nan 8.150 nan 0.000 0.490 83 P HA -0.116 nan 4.420 nan 0.000 0.228 83 P C 0.518 177.770 177.300 -0.080 0.000 1.151 83 P CA 1.277 64.271 63.100 -0.176 0.000 0.770 83 P CB -0.167 31.488 31.700 -0.075 0.000 0.786 84 F N -1.522 118.434 119.950 0.009 0.000 2.653 84 F HA 0.336 4.862 4.527 -0.001 0.000 0.304 84 F C 1.769 177.581 175.800 0.019 0.000 1.092 84 F CA -0.080 57.928 58.000 0.013 0.000 1.279 84 F CB -0.919 38.088 39.000 0.011 0.000 1.044 84 F HN -0.194 nan 8.300 nan 0.000 0.564 85 S N 0.441 116.158 115.700 0.028 0.000 2.436 85 S HA 0.062 4.532 4.470 -0.001 0.000 0.228 85 S C 0.781 175.434 174.600 0.089 0.000 1.014 85 S CA 0.472 58.722 58.200 0.085 0.000 0.950 85 S CB -0.954 62.217 63.200 -0.048 0.000 0.784 85 S HN 0.310 nan 8.310 nan 0.000 0.504 86 V N -0.731 119.222 119.914 0.064 0.000 3.211 86 V HA 0.619 4.738 4.120 -0.001 0.000 0.319 86 V C 1.019 177.157 176.094 0.073 0.000 1.096 86 V CA -0.830 61.509 62.300 0.064 0.000 1.029 86 V CB 1.050 32.900 31.823 0.045 0.000 1.137 86 V HN 0.016 nan 8.190 nan 0.000 0.453 87 E N 0.195 120.434 120.200 0.065 0.000 2.077 87 E HA -0.057 4.292 4.350 -0.001 0.000 0.193 87 E C 0.747 177.380 176.600 0.055 0.000 0.989 87 E CA 1.672 58.109 56.400 0.061 0.000 0.800 87 E CB -0.034 29.700 29.700 0.057 0.000 0.746 87 E HN 0.858 nan 8.360 nan 0.000 0.452 88 E N 1.148 121.377 120.200 0.049 0.000 2.114 88 E HA 0.106 4.455 4.350 -0.001 0.000 0.266 88 E C -0.678 175.947 176.600 0.041 0.000 0.896 88 E CA -0.786 55.639 56.400 0.042 0.000 0.750 88 E CB 0.633 30.353 29.700 0.034 0.000 1.121 88 E HN -0.089 nan 8.360 nan 0.000 0.413 89 R N 4.183 124.712 120.500 0.048 0.000 2.695 89 R HA -0.145 4.194 4.340 -0.001 0.000 0.304 89 R C -0.550 175.765 176.300 0.026 0.000 0.836 89 R CA 0.918 57.045 56.100 0.046 0.000 1.135 89 R CB 0.129 30.460 30.300 0.051 0.000 0.882 89 R HN 0.466 nan 8.270 nan 0.000 0.413 90 K N 5.608 126.014 120.400 0.011 0.000 2.211 90 K HA 0.128 4.447 4.320 -0.001 0.000 0.275 90 K C -0.271 176.323 176.600 -0.010 0.000 1.024 90 K CA -0.688 55.599 56.287 0.000 0.000 0.887 90 K CB 0.657 33.154 32.500 -0.005 0.000 1.084 90 K HN 0.572 nan 8.250 nan 0.000 0.463 91 R N 4.597 125.096 120.500 -0.002 0.000 2.494 91 R HA 0.042 4.381 4.340 -0.001 0.000 0.291 91 R C -2.047 174.245 176.300 -0.014 0.000 0.953 91 R CA -1.009 55.089 56.100 -0.004 0.000 1.098 91 R CB -0.658 29.644 30.300 0.003 0.000 0.911 91 R HN 0.381 nan 8.270 nan 0.000 0.407 92 P HA 0.161 nan 4.420 nan 0.000 0.268 92 P C 0.333 177.623 177.300 -0.017 0.000 1.208 92 P CA 0.545 63.625 63.100 -0.033 0.000 0.777 92 P CB 0.912 32.592 31.700 -0.034 0.000 0.875 93 G N 2.092 110.882 108.800 -0.017 0.000 2.555 93 G HA2 -0.021 3.938 3.960 -0.001 0.000 0.686 93 G HA3 -0.021 3.938 3.960 -0.001 0.000 0.686 93 G C -3.032 171.879 174.900 0.018 0.000 1.275 93 G CA -0.855 44.247 45.100 0.002 0.000 0.871 93 G HN 0.641 nan 8.290 nan 0.000 0.603 94 P HA 0.234 nan 4.420 nan 0.000 0.263 94 P C -0.743 176.583 177.300 0.043 0.000 1.195 94 P CA 0.374 63.503 63.100 0.049 0.000 0.762 94 P CB 1.096 32.826 31.700 0.049 0.000 0.799 95 D N 2.347 122.781 120.400 0.057 0.000 2.384 95 D HA 0.179 4.819 4.640 -0.001 0.000 0.250 95 D C 1.241 177.566 176.300 0.041 0.000 1.029 95 D CA -0.735 53.293 54.000 0.046 0.000 0.990 95 D CB 1.731 42.566 40.800 0.058 0.000 1.175 95 D HN 0.186 nan 8.370 nan 0.000 0.532 96 R N 0.345 120.860 120.500 0.024 0.000 2.115 96 R HA -0.042 4.298 4.340 -0.001 0.000 0.226 96 R C 2.208 178.513 176.300 0.007 0.000 1.100 96 R CA 0.656 56.764 56.100 0.013 0.000 0.980 96 R CB 0.070 30.372 30.300 0.002 0.000 0.875 96 R HN 0.377 nan 8.270 nan 0.000 0.445 97 R N 0.771 121.278 120.500 0.011 0.000 2.073 97 R HA -0.090 4.249 4.340 -0.001 0.000 0.234 97 R C 1.992 178.292 176.300 0.001 0.000 1.134 97 R CA 1.941 58.038 56.100 -0.005 0.000 0.952 97 R CB -0.089 30.217 30.300 0.010 0.000 0.850 97 R HN 0.055 nan 8.270 nan 0.000 0.433 98 S N 1.067 116.816 115.700 0.083 0.000 2.356 98 S HA -0.113 4.357 4.470 -0.001 0.000 0.223 98 S C 1.941 176.608 174.600 0.113 0.000 1.032 98 S CA 1.266 59.577 58.200 0.186 0.000 1.005 98 S CB -0.196 63.141 63.200 0.228 0.000 0.867 98 S HN 0.275 nan 8.310 nan 0.000 0.449 99 I N 1.803 122.414 120.570 0.068 0.000 2.208 99 I HA -0.131 4.038 4.170 -0.001 0.000 0.245 99 I C 2.663 178.783 176.117 0.005 0.000 1.097 99 I CA 1.324 62.651 61.300 0.045 0.000 1.363 99 I CB -1.289 36.728 38.000 0.028 0.000 1.051 99 I HN 0.304 nan 8.210 nan 0.000 0.413 100 E N 1.238 121.422 120.200 -0.026 0.000 2.031 100 E HA -0.175 4.175 4.350 -0.001 0.000 0.193 100 E C 2.347 178.878 176.600 -0.115 0.000 0.994 100 E CA 1.237 57.597 56.400 -0.067 0.000 0.800 100 E CB -0.194 29.461 29.700 -0.075 0.000 0.752 100 E HN 0.460 nan 8.360 nan 0.000 0.447 101 I N 0.781 121.249 120.570 -0.170 0.000 2.423 101 I HA -0.250 3.919 4.170 -0.001 0.000 0.254 101 I C 2.297 178.283 176.117 -0.217 0.000 1.151 101 I CA 0.801 61.922 61.300 -0.299 0.000 1.421 101 I CB -0.101 37.500 38.000 -0.664 0.000 1.079 101 I HN -0.024 nan 8.210 nan 0.000 0.431 102 S N 0.078 115.748 115.700 -0.051 0.000 2.414 102 S HA -0.131 4.338 4.470 -0.001 0.000 0.227 102 S C 1.964 176.540 174.600 -0.039 0.000 1.022 102 S CA 0.826 59.060 58.200 0.057 0.000 0.958 102 S CB -0.044 63.263 63.200 0.179 0.000 0.797 102 S HN 0.375 nan 8.310 nan 0.000 0.493 103 K N 1.110 121.477 120.400 -0.055 0.000 2.031 103 K HA 0.009 4.329 4.320 -0.001 0.000 0.205 103 K C 2.096 178.630 176.600 -0.110 0.000 1.049 103 K CA 1.135 57.387 56.287 -0.058 0.000 0.939 103 K CB -0.374 32.097 32.500 -0.047 0.000 0.717 103 K HN 0.185 nan 8.250 nan 0.000 0.438 104 V N 0.612 120.433 119.914 -0.155 0.000 2.453 104 V HA -0.169 3.950 4.120 -0.001 0.000 0.247 104 V C 1.857 177.793 176.094 -0.263 0.000 1.048 104 V CA 2.051 64.239 62.300 -0.187 0.000 1.049 104 V CB -0.076 31.632 31.823 -0.192 0.000 0.672 104 V HN 0.361 nan 8.190 nan 0.000 0.457 105 S N -0.312 115.154 115.700 -0.390 0.000 2.382 105 S HA -0.210 4.260 4.470 -0.001 0.000 0.228 105 S C 1.928 176.224 174.600 -0.507 0.000 1.027 105 S CA 1.882 59.687 58.200 -0.659 0.000 0.991 105 S CB -0.330 62.056 63.200 -1.356 0.000 0.823 105 S HN 0.696 nan 8.310 nan 0.000 0.469 106 K N 1.182 121.407 120.400 -0.292 0.000 2.288 106 K HA -0.033 4.287 4.320 -0.001 0.000 0.201 106 K C 1.565 178.185 176.600 0.032 0.000 1.048 106 K CA 1.038 57.346 56.287 0.036 0.000 0.956 106 K CB 0.004 32.553 32.500 0.082 0.000 0.746 106 K HN 0.364 nan 8.250 nan 0.000 0.461 107 E N -0.106 120.053 120.200 -0.069 0.000 2.216 107 E HA -0.063 4.287 4.350 -0.001 0.000 0.192 107 E C 1.792 178.332 176.600 -0.099 0.000 0.988 107 E CA 0.644 57.006 56.400 -0.063 0.000 0.834 107 E CB 0.109 29.759 29.700 -0.084 0.000 0.772 107 E HN 0.398 nan 8.360 nan 0.000 0.479 108 A N 0.366 123.066 122.820 -0.199 0.000 1.968 108 A HA -0.080 4.239 4.320 -0.001 0.000 0.217 108 A C 1.629 178.997 177.584 -0.360 0.000 1.169 108 A CA 0.873 52.713 52.037 -0.328 0.000 0.638 108 A CB -0.402 18.294 19.000 -0.506 0.000 0.812 108 A HN 0.181 nan 8.150 nan 0.000 0.446 109 F N -0.700 119.246 119.950 -0.007 0.000 2.698 109 F HA 0.115 4.641 4.527 -0.001 0.000 0.295 109 F C 2.184 178.004 175.800 0.034 0.000 1.124 109 F CA 0.636 58.658 58.000 0.037 0.000 1.426 109 F CB 0.121 39.172 39.000 0.084 0.000 1.120 109 F HN 0.220 nan 8.300 nan 0.000 0.583 110 E N 0.392 120.685 120.200 0.156 0.000 2.204 110 E HA -0.163 4.186 4.350 -0.001 0.000 0.194 110 E C 2.222 178.866 176.600 0.073 0.000 0.989 110 E CA 0.881 57.344 56.400 0.105 0.000 0.824 110 E CB -0.026 29.711 29.700 0.062 0.000 0.756 110 E HN 0.373 nan 8.360 nan 0.000 0.477 111 A N -0.092 122.752 122.820 0.041 0.000 2.030 111 A HA -0.005 4.314 4.320 -0.001 0.000 0.215 111 A C 2.154 179.765 177.584 0.044 0.000 1.164 111 A CA 0.421 52.472 52.037 0.024 0.000 0.697 111 A CB 0.234 19.227 19.000 -0.011 0.000 0.827 111 A HN 0.109 nan 8.150 nan 0.000 0.457 112 V N 0.302 120.260 119.914 0.073 0.000 2.575 112 V HA 0.091 4.211 4.120 -0.001 0.000 0.242 112 V C 1.143 177.320 176.094 0.138 0.000 1.045 112 V CA 0.370 62.732 62.300 0.104 0.000 1.065 112 V CB -0.496 31.406 31.823 0.131 0.000 0.717 112 V HN 0.417 nan 8.190 nan 0.000 0.467 113 I N 1.097 121.772 120.570 0.175 0.000 2.648 113 I HA 0.012 4.182 4.170 -0.001 0.000 0.284 113 I C 0.572 176.768 176.117 0.131 0.000 1.153 113 I CA 0.500 61.896 61.300 0.161 0.000 1.426 113 I CB 0.781 38.879 38.000 0.163 0.000 1.381 113 I HN 0.217 nan 8.210 nan 0.000 0.571 114 M N 6.654 126.336 119.600 0.137 0.000 3.652 114 M HA 0.075 4.554 4.480 -0.001 0.000 0.208 114 M C 1.411 177.792 176.300 0.134 0.000 1.307 114 M CA -0.119 55.243 55.300 0.104 0.000 1.524 114 M CB -0.381 32.264 32.600 0.075 0.000 1.067 114 M HN 0.493 nan 8.290 nan 0.000 0.590 115 K N -0.773 119.719 120.400 0.152 0.000 2.442 115 K HA -0.182 4.138 4.320 -0.001 0.000 0.200 115 K C 0.501 177.180 176.600 0.132 0.000 1.045 115 K CA 1.400 57.800 56.287 0.188 0.000 0.937 115 K CB -0.211 32.370 32.500 0.135 0.000 0.757 115 K HN 0.372 nan 8.250 nan 0.000 0.474 116 E N 1.203 121.435 120.200 0.053 0.000 2.418 116 E HA -0.010 4.339 4.350 -0.001 0.000 0.197 116 E C 1.635 178.184 176.600 -0.084 0.000 1.026 116 E CA 0.538 56.938 56.400 0.001 0.000 0.862 116 E CB -0.132 29.564 29.700 -0.007 0.000 0.799 116 E HN 0.320 nan 8.360 nan 0.000 0.518 117 L N -0.692 120.409 121.223 -0.202 0.000 2.313 117 L HA 0.048 4.388 4.340 -0.001 0.000 0.214 117 L C 0.109 176.531 176.870 -0.746 0.000 1.119 117 L CA 0.436 54.952 54.840 -0.539 0.000 0.809 117 L CB 0.131 41.697 42.059 -0.822 0.000 0.933 117 L HN 0.081 nan 8.230 nan 0.000 0.449 118 F N -0.393 119.567 119.950 0.017 0.000 2.449 118 F HA 0.385 4.912 4.527 -0.001 0.000 0.344 118 F C -2.339 173.471 175.800 0.016 0.000 1.180 118 F CA -2.567 55.442 58.000 0.016 0.000 1.209 118 F CB -0.025 38.984 39.000 0.016 0.000 1.440 118 F HN -0.248 nan 8.300 nan 0.000 0.526 119 P HA 0.215 nan 4.420 nan 0.000 0.269 119 P C 0.181 177.535 177.300 0.090 0.000 1.215 119 P CA 0.120 63.268 63.100 0.080 0.000 0.780 119 P CB 0.605 32.329 31.700 0.040 0.000 0.898 120 R N -1.797 118.745 120.500 0.069 0.000 3.995 120 R HA -0.161 4.179 4.340 -0.001 0.000 0.445 120 R C 0.547 176.883 176.300 0.060 0.000 0.997 120 R CA 1.374 57.509 56.100 0.058 0.000 1.513 120 R CB -2.382 27.949 30.300 0.051 0.000 2.145 120 R HN 0.456 nan 8.270 nan 0.000 0.533 121 S N -0.787 114.963 115.700 0.083 0.000 2.694 121 S HA 0.816 5.285 4.470 -0.001 0.000 0.278 121 S C -0.053 174.566 174.600 0.032 0.000 1.152 121 S CA -0.255 57.980 58.200 0.058 0.000 1.010 121 S CB 1.770 65.022 63.200 0.087 0.000 1.104 121 S HN 0.424 nan 8.310 nan 0.000 0.547 122 A N 0.753 123.567 122.820 -0.009 0.000 2.488 122 A HA 0.709 5.028 4.320 -0.001 0.000 0.298 122 A C -1.300 176.254 177.584 -0.049 0.000 1.044 122 A CA -0.593 51.432 52.037 -0.019 0.000 0.693 122 A CB 0.729 19.714 19.000 -0.025 0.000 1.272 122 A HN 0.659 nan 8.150 nan 0.000 0.402 123 I N 2.208 122.748 120.570 -0.050 0.000 2.382 123 I HA 0.292 4.462 4.170 -0.001 0.000 0.285 123 I C -1.255 174.818 176.117 -0.073 0.000 1.007 123 I CA -0.454 60.800 61.300 -0.076 0.000 1.142 123 I CB 1.718 39.658 38.000 -0.101 0.000 1.289 123 I HN 0.582 nan 8.210 nan 0.000 0.453 124 D N 7.254 127.623 120.400 -0.051 0.000 2.233 124 D HA 0.460 5.100 4.640 -0.001 0.000 0.240 124 D C -0.425 175.724 176.300 -0.252 0.000 1.074 124 D CA -0.296 53.602 54.000 -0.171 0.000 0.838 124 D CB 1.785 42.513 40.800 -0.120 0.000 1.124 124 D HN 0.170 nan 8.370 nan 0.000 0.475 125 I N 2.390 122.682 120.570 -0.464 0.000 2.354 125 I HA 0.385 4.554 4.170 -0.001 0.000 0.292 125 I C -0.632 175.031 176.117 -0.757 0.000 0.989 125 I CA -0.697 60.298 61.300 -0.507 0.000 1.188 125 I CB 0.245 37.896 38.000 -0.582 0.000 1.342 125 I HN 0.295 nan 8.210 nan 0.000 0.457 126 F N 5.142 124.964 119.950 -0.214 0.000 2.499 126 F HA 0.536 5.062 4.527 -0.001 0.000 0.333 126 F C 0.004 175.694 175.800 -0.183 0.000 1.138 126 F CA -0.813 57.094 58.000 -0.155 0.000 0.945 126 F CB 1.964 40.971 39.000 0.013 0.000 1.181 126 F HN 0.049 nan 8.300 nan 0.000 0.435 127 V N 2.178 122.053 119.914 -0.064 0.000 2.555 127 V HA 0.593 4.712 4.120 -0.001 0.000 0.302 127 V C -0.854 175.227 176.094 -0.022 0.000 1.038 127 V CA -0.810 61.473 62.300 -0.029 0.000 0.887 127 V CB 1.991 33.810 31.823 -0.006 0.000 0.991 127 V HN 0.619 nan 8.190 nan 0.000 0.434 128 E N 2.392 122.579 120.200 -0.020 0.000 2.241 128 E HA 0.478 4.827 4.350 -0.001 0.000 0.263 128 E C -1.201 175.359 176.600 -0.068 0.000 0.882 128 E CA -0.456 55.901 56.400 -0.072 0.000 0.769 128 E CB 2.015 31.702 29.700 -0.022 0.000 1.185 128 E HN 0.577 nan 8.360 nan 0.000 0.415 129 V N 7.290 127.109 119.914 -0.159 0.000 2.368 129 V HA 0.247 4.366 4.120 -0.001 0.000 0.266 129 V C 0.353 176.414 176.094 -0.054 0.000 1.045 129 V CA 0.045 62.297 62.300 -0.080 0.000 0.899 129 V CB 0.260 32.020 31.823 -0.105 0.000 1.006 129 V HN 0.916 nan 8.190 nan 0.000 0.470 130 L N 4.311 125.577 121.223 0.071 0.000 2.270 130 L HA 0.290 4.629 4.340 -0.001 0.000 0.210 130 L C 1.167 178.201 176.870 0.273 0.000 1.104 130 L CA 0.638 55.602 54.840 0.206 0.000 0.804 130 L CB -0.068 42.199 42.059 0.346 0.000 0.937 130 L HN 0.728 nan 8.230 nan 0.000 0.450 131 Q N 0.173 120.079 119.800 0.177 0.000 2.271 131 Q HA 0.639 4.979 4.340 -0.001 0.000 0.268 131 Q C -1.509 174.553 176.000 0.103 0.000 1.021 131 Q CA -0.447 55.453 55.803 0.162 0.000 0.802 131 Q CB 2.468 31.302 28.738 0.160 0.000 1.282 131 Q HN 0.143 nan 8.270 nan 0.000 0.431 132 A N 3.329 126.204 122.820 0.091 0.000 2.325 132 A HA 0.757 5.077 4.320 -0.001 0.000 0.333 132 A C -1.126 176.507 177.584 0.081 0.000 1.155 132 A CA -0.255 51.831 52.037 0.081 0.000 0.814 132 A CB 1.581 20.626 19.000 0.074 0.000 1.206 132 A HN 0.907 nan 8.150 nan 0.000 0.482 133 D N -0.717 119.731 120.400 0.080 0.000 2.825 133 D HA 0.600 5.240 4.640 -0.001 0.000 0.327 133 D C -0.132 176.213 176.300 0.074 0.000 1.277 133 D CA 0.108 54.152 54.000 0.074 0.000 0.950 133 D CB 1.370 42.210 40.800 0.067 0.000 1.438 133 D HN 0.849 nan 8.370 nan 0.000 0.526 134 A N -0.752 122.109 122.820 0.068 0.000 2.445 134 A HA 0.506 4.825 4.320 -0.001 0.000 0.242 134 A C 1.235 178.857 177.584 0.063 0.000 1.075 134 A CA 0.847 52.922 52.037 0.063 0.000 0.777 134 A CB -0.386 18.651 19.000 0.061 0.000 1.013 134 A HN 1.347 nan 8.150 nan 0.000 0.493 135 G N 0.683 109.517 108.800 0.057 0.000 2.176 135 G HA2 -0.264 3.696 3.960 -0.001 0.000 0.253 135 G HA3 -0.264 3.696 3.960 -0.001 0.000 0.253 135 G C 1.390 176.338 174.900 0.080 0.000 0.979 135 G CA 1.199 46.333 45.100 0.058 0.000 0.641 135 G HN 2.128 nan 8.290 nan 0.000 0.530 136 S N 0.296 116.064 115.700 0.112 0.000 2.407 136 S HA -0.245 4.224 4.470 -0.001 0.000 0.235 136 S C 2.095 176.837 174.600 0.236 0.000 1.036 136 S CA 1.858 60.163 58.200 0.175 0.000 1.013 136 S CB -0.390 62.945 63.200 0.226 0.000 0.820 136 S HN 0.813 nan 8.310 nan 0.000 0.476 137 R N 1.427 122.011 120.500 0.140 0.000 2.091 137 R HA -0.133 4.206 4.340 -0.001 0.000 0.238 137 R C 2.499 178.836 176.300 0.062 0.000 1.136 137 R CA 2.130 58.242 56.100 0.021 0.000 0.959 137 R CB -0.951 29.261 30.300 -0.146 0.000 0.856 137 R HN 0.771 nan 8.270 nan 0.000 0.437 138 T N -2.238 112.349 114.554 0.055 0.000 2.942 138 T HA 0.128 4.478 4.350 -0.001 0.000 0.265 138 T C 2.000 176.762 174.700 0.103 0.000 1.062 138 T CA 0.694 62.831 62.100 0.062 0.000 1.139 138 T CB -0.178 68.724 68.868 0.056 0.000 0.883 138 T HN 0.303 nan 8.240 nan 0.000 0.468 139 A N 1.132 124.017 122.820 0.109 0.000 1.865 139 A HA -0.069 4.251 4.320 -0.001 0.000 0.217 139 A C 2.757 180.423 177.584 0.137 0.000 1.191 139 A CA 1.631 53.727 52.037 0.099 0.000 0.623 139 A CB -1.538 17.509 19.000 0.078 0.000 0.826 139 A HN 0.694 nan 8.150 nan 0.000 0.444 140 C N -0.799 118.623 119.300 0.203 0.000 2.413 140 C HA -0.100 4.359 4.460 -0.001 0.000 0.277 140 C C 2.646 177.840 174.990 0.340 0.000 1.265 140 C CA 1.070 60.254 59.018 0.277 0.000 1.752 140 C CB -1.582 26.420 27.740 0.436 0.000 1.998 140 C HN 0.618 nan 8.230 nan 0.000 0.489 141 L N 0.815 122.226 121.223 0.313 0.000 2.027 141 L HA -0.129 4.210 4.340 -0.001 0.000 0.206 141 L C 2.456 179.526 176.870 0.332 0.000 1.074 141 L CA 1.367 56.423 54.840 0.360 0.000 0.745 141 L CB -0.692 41.453 42.059 0.144 0.000 0.898 141 L HN 0.425 nan 8.230 nan 0.000 0.433 142 N N 0.385 119.210 118.700 0.209 0.000 2.043 142 N HA -0.185 4.555 4.740 -0.001 0.000 0.193 142 N C 1.856 177.464 175.510 0.164 0.000 1.037 142 N CA 1.672 54.827 53.050 0.175 0.000 0.851 142 N CB -0.392 38.166 38.487 0.118 0.000 1.027 142 N HN 0.308 nan 8.380 nan 0.000 0.422 143 A N 1.090 123.990 122.820 0.133 0.000 1.908 143 A HA -0.052 4.268 4.320 -0.001 0.000 0.218 143 A C 2.386 180.023 177.584 0.089 0.000 1.181 143 A CA 2.203 54.291 52.037 0.086 0.000 0.627 143 A CB -0.870 18.167 19.000 0.061 0.000 0.818 143 A HN 0.356 nan 8.150 nan 0.000 0.445 144 A N -1.209 121.699 122.820 0.148 0.000 1.930 144 A HA -0.061 4.258 4.320 -0.001 0.000 0.217 144 A C 2.457 180.032 177.584 -0.015 0.000 1.175 144 A CA 2.025 54.081 52.037 0.032 0.000 0.627 144 A CB -0.885 18.176 19.000 0.101 0.000 0.815 144 A HN 0.514 nan 8.150 nan 0.000 0.443 145 S N -0.739 115.105 115.700 0.240 0.000 2.382 145 S HA -0.112 4.357 4.470 -0.001 0.000 0.228 145 S C 1.906 176.579 174.600 0.121 0.000 1.027 145 S CA 1.483 59.845 58.200 0.271 0.000 0.991 145 S CB -0.423 63.024 63.200 0.412 0.000 0.823 145 S HN 0.300 nan 8.310 nan 0.000 0.469 146 V N 1.991 121.960 119.914 0.093 0.000 2.237 146 V HA -0.141 3.979 4.120 -0.001 0.000 0.245 146 V C 2.818 178.916 176.094 0.007 0.000 1.046 146 V CA 1.803 64.133 62.300 0.049 0.000 1.007 146 V CB -1.358 30.489 31.823 0.039 0.000 0.638 146 V HN 0.586 nan 8.190 nan 0.000 0.445 147 A N -0.472 122.337 122.820 -0.020 0.000 1.948 147 A HA -0.222 4.098 4.320 -0.001 0.000 0.220 147 A C 2.229 179.755 177.584 -0.096 0.000 1.177 147 A CA 2.017 54.014 52.037 -0.066 0.000 0.636 147 A CB -0.611 18.334 19.000 -0.092 0.000 0.815 147 A HN 0.522 nan 8.150 nan 0.000 0.449 148 L N -0.862 120.296 121.223 -0.108 0.000 2.093 148 L HA -0.144 4.196 4.340 -0.001 0.000 0.208 148 L C 2.520 179.364 176.870 -0.043 0.000 1.085 148 L CA 1.015 55.785 54.840 -0.115 0.000 0.755 148 L CB -0.405 41.557 42.059 -0.161 0.000 0.904 148 L HN 0.273 nan 8.230 nan 0.000 0.435 149 V N -0.361 119.552 119.914 -0.002 0.000 2.358 149 V HA -0.280 3.840 4.120 -0.001 0.000 0.246 149 V C 2.210 178.308 176.094 0.006 0.000 1.047 149 V CA 1.929 64.242 62.300 0.022 0.000 1.035 149 V CB -0.462 31.387 31.823 0.043 0.000 0.658 149 V HN 0.464 nan 8.190 nan 0.000 0.452 150 D N 0.769 121.164 120.400 -0.008 0.000 2.149 150 D HA -0.166 4.474 4.640 -0.001 0.000 0.198 150 D C 1.985 178.265 176.300 -0.034 0.000 0.990 150 D CA 1.637 55.628 54.000 -0.015 0.000 0.839 150 D CB -0.063 40.721 40.800 -0.027 0.000 0.948 150 D HN 0.404 nan 8.370 nan 0.000 0.460 151 A N -0.816 121.968 122.820 -0.061 0.000 2.167 151 A HA 0.368 4.687 4.320 -0.001 0.000 0.214 151 A C 1.864 179.418 177.584 -0.051 0.000 1.151 151 A CA 1.185 53.173 52.037 -0.082 0.000 0.735 151 A CB -0.531 18.392 19.000 -0.128 0.000 0.802 151 A HN 0.487 nan 8.150 nan 0.000 0.467 152 G N -0.591 108.197 108.800 -0.019 0.000 2.160 152 G HA2 -0.127 3.832 3.960 -0.001 0.000 0.251 152 G HA3 -0.127 3.832 3.960 -0.001 0.000 0.251 152 G C 0.428 175.343 174.900 0.025 0.000 1.008 152 G CA 0.634 45.742 45.100 0.013 0.000 0.724 152 G HN 1.837 nan 8.290 nan 0.000 0.514 153 V N -1.037 118.876 119.914 -0.001 0.000 2.555 153 V HA 0.675 4.794 4.120 -0.001 0.000 0.286 153 V C -1.343 174.811 176.094 0.100 0.000 1.044 153 V CA -2.082 60.232 62.300 0.023 0.000 1.026 153 V CB 0.967 32.756 31.823 -0.056 0.000 0.981 153 V HN 0.082 nan 8.190 nan 0.000 0.480 154 P HA 0.223 nan 4.420 nan 0.000 0.262 154 P C -0.366 177.016 177.300 0.138 0.000 1.182 154 P CA 0.699 63.893 63.100 0.156 0.000 0.761 154 P CB 0.251 32.059 31.700 0.180 0.000 0.795 155 M N 1.993 121.661 119.600 0.113 0.000 2.575 155 M HA 0.286 4.766 4.480 -0.001 0.000 0.284 155 M C 0.969 177.324 176.300 0.091 0.000 1.253 155 M CA -0.790 54.580 55.300 0.117 0.000 0.861 155 M CB 2.631 35.315 32.600 0.139 0.000 1.733 155 M HN 0.135 nan 8.290 nan 0.000 0.462 156 K N 0.303 120.754 120.400 0.084 0.000 2.228 156 K HA 0.211 4.530 4.320 -0.001 0.000 0.202 156 K C 0.762 177.394 176.600 0.054 0.000 1.051 156 K CA 0.759 57.081 56.287 0.058 0.000 0.960 156 K CB 0.332 32.860 32.500 0.046 0.000 0.743 156 K HN 0.841 nan 8.250 nan 0.000 0.458 157 G N -0.638 108.206 108.800 0.073 0.000 2.348 157 G HA2 0.220 4.180 3.960 -0.001 0.000 0.296 157 G HA3 0.220 4.180 3.960 -0.001 0.000 0.296 157 G C -1.439 173.528 174.900 0.111 0.000 1.258 157 G CA -0.855 44.288 45.100 0.071 0.000 0.868 157 G HN -0.224 nan 8.290 nan 0.000 0.488 158 M N -0.267 119.402 119.600 0.115 0.000 2.471 158 M HA 0.621 5.101 4.480 -0.001 0.000 0.309 158 M C -0.871 175.509 176.300 0.133 0.000 1.186 158 M CA -0.553 54.855 55.300 0.179 0.000 1.008 158 M CB 1.421 34.201 32.600 0.300 0.000 1.551 158 M HN 0.322 nan 8.290 nan 0.000 0.477 159 I N 0.893 121.566 120.570 0.173 0.000 2.382 159 I HA 0.292 4.462 4.170 -0.001 0.000 0.286 159 I C -0.340 175.858 176.117 0.134 0.000 1.002 159 I CA 0.076 61.419 61.300 0.072 0.000 1.135 159 I CB 1.691 39.616 38.000 -0.125 0.000 1.288 159 I HN 0.532 nan 8.210 nan 0.000 0.448 160 T N 3.948 118.583 114.554 0.135 0.000 2.885 160 T HA 0.704 5.054 4.350 -0.001 0.000 0.285 160 T C -0.580 174.211 174.700 0.152 0.000 1.019 160 T CA -0.816 61.389 62.100 0.175 0.000 1.010 160 T CB 1.703 70.700 68.868 0.214 0.000 1.022 160 T HN 0.458 nan 8.240 nan 0.000 0.466 161 S N 1.363 117.145 115.700 0.137 0.000 2.548 161 S HA 0.789 5.259 4.470 -0.001 0.000 0.276 161 S C -1.412 173.264 174.600 0.127 0.000 1.129 161 S CA -0.537 57.726 58.200 0.105 0.000 0.931 161 S CB 0.809 64.034 63.200 0.042 0.000 1.068 161 S HN 0.621 nan 8.310 nan 0.000 0.480 162 V N 1.567 121.576 119.914 0.158 0.000 3.178 162 V HA 0.961 5.080 4.120 -0.001 0.000 0.302 162 V C -0.210 176.013 176.094 0.215 0.000 1.262 162 V CA -0.844 61.554 62.300 0.163 0.000 1.030 162 V CB 1.439 33.362 31.823 0.167 0.000 1.074 162 V HN 1.188 nan 8.190 nan 0.000 0.438 163 A N 1.218 124.142 122.820 0.172 0.000 2.355 163 A HA 0.936 5.255 4.320 -0.001 0.000 0.324 163 A C -1.011 176.695 177.584 0.203 0.000 1.117 163 A CA -0.730 51.415 52.037 0.180 0.000 0.785 163 A CB 1.863 20.910 19.000 0.078 0.000 1.254 163 A HN 0.914 nan 8.150 nan 0.000 0.453 164 V N 1.779 121.846 119.914 0.255 0.000 2.448 164 V HA 0.659 4.778 4.120 -0.001 0.000 0.295 164 V C 0.898 177.083 176.094 0.152 0.000 1.025 164 V CA 0.228 62.657 62.300 0.216 0.000 0.859 164 V CB 1.460 33.456 31.823 0.287 0.000 0.988 164 V HN 1.221 nan 8.190 nan 0.000 0.431 165 G N 3.233 112.105 108.800 0.120 0.000 2.702 165 G HA2 0.699 4.658 3.960 -0.001 0.000 0.254 165 G HA3 0.699 4.658 3.960 -0.001 0.000 0.254 165 G C -0.812 174.144 174.900 0.094 0.000 1.380 165 G CA -0.589 44.567 45.100 0.093 0.000 1.042 165 G HN 0.637 nan 8.290 nan 0.000 0.557 166 K N -1.032 119.415 120.400 0.078 0.000 2.651 166 K HA 0.560 4.880 4.320 -0.001 0.000 0.259 166 K C -1.364 175.276 176.600 0.066 0.000 1.017 166 K CA -0.569 55.760 56.287 0.070 0.000 0.897 166 K CB 1.374 33.908 32.500 0.056 0.000 1.262 166 K HN 0.760 nan 8.250 nan 0.000 0.460 167 A N 3.288 126.148 122.820 0.067 0.000 2.365 167 A HA 0.531 4.850 4.320 -0.001 0.000 0.318 167 A C -0.636 176.978 177.584 0.050 0.000 1.091 167 A CA -0.381 51.696 52.037 0.066 0.000 0.763 167 A CB 0.822 19.865 19.000 0.072 0.000 1.248 167 A HN 0.892 nan 8.150 nan 0.000 0.442 168 D N 1.012 121.440 120.400 0.046 0.000 2.733 168 D HA -0.187 4.452 4.640 -0.001 0.000 0.232 168 D C 1.238 177.551 176.300 0.022 0.000 1.161 168 D CA 2.976 56.995 54.000 0.032 0.000 0.653 168 D CB -1.260 39.556 40.800 0.027 0.000 1.052 168 D HN 1.962 nan 8.370 nan 0.000 0.424 169 G N -1.059 107.756 108.800 0.024 0.000 2.205 169 G HA2 -0.370 3.590 3.960 -0.001 0.000 0.261 169 G HA3 -0.370 3.590 3.960 -0.001 0.000 0.261 169 G C 0.234 175.138 174.900 0.006 0.000 0.980 169 G CA 0.714 45.822 45.100 0.013 0.000 0.632 169 G HN 0.656 nan 8.290 nan 0.000 0.533 170 Q N 0.419 120.226 119.800 0.012 0.000 2.271 170 Q HA 0.715 5.054 4.340 -0.001 0.000 0.258 170 Q C 0.028 176.052 176.000 0.040 0.000 0.936 170 Q CA -0.950 54.854 55.803 0.001 0.000 0.909 170 Q CB 1.009 29.739 28.738 -0.013 0.000 1.253 170 Q HN 0.178 nan 8.270 nan 0.000 0.440 171 L N 4.537 125.783 121.223 0.038 0.000 2.455 171 L HA 0.298 4.638 4.340 -0.001 0.000 0.272 171 L C -0.459 176.519 176.870 0.179 0.000 1.174 171 L CA 0.382 55.280 54.840 0.096 0.000 0.869 171 L CB 0.740 42.855 42.059 0.092 0.000 1.130 171 L HN 0.607 nan 8.230 nan 0.000 0.474 172 V N 2.626 122.642 119.914 0.171 0.000 2.876 172 V HA 0.625 4.745 4.120 -0.001 0.000 0.312 172 V C -0.674 175.504 176.094 0.140 0.000 1.085 172 V CA -1.228 61.184 62.300 0.188 0.000 0.945 172 V CB 1.911 33.821 31.823 0.144 0.000 1.017 172 V HN 0.548 nan 8.190 nan 0.000 0.428 173 L N 2.965 124.248 121.223 0.099 0.000 2.350 173 L HA 0.660 4.999 4.340 -0.001 0.000 0.275 173 L C 0.373 177.278 176.870 0.058 0.000 1.099 173 L CA 0.925 55.805 54.840 0.066 0.000 0.808 173 L CB 0.559 42.622 42.059 0.005 0.000 1.149 173 L HN 1.106 nan 8.230 nan 0.000 0.442 174 D N 3.196 123.640 120.400 0.073 0.000 2.927 174 D HA -0.135 4.504 4.640 -0.001 0.000 0.236 174 D C -2.323 174.014 176.300 0.062 0.000 1.163 174 D CA 0.309 54.349 54.000 0.066 0.000 0.801 174 D CB -0.341 40.487 40.800 0.046 0.000 0.975 174 D HN 0.398 nan 8.370 nan 0.000 0.413 175 P HA 0.039 nan 4.420 nan 0.000 0.269 175 P C 0.543 177.882 177.300 0.064 0.000 1.209 175 P CA -0.246 62.896 63.100 0.069 0.000 0.776 175 P CB 0.598 32.343 31.700 0.074 0.000 0.876 176 M N 1.004 120.643 119.600 0.065 0.000 2.513 176 M HA 0.330 4.809 4.480 -0.001 0.000 0.291 176 M C 1.497 177.844 176.300 0.078 0.000 1.190 176 M CA -0.674 54.664 55.300 0.064 0.000 0.960 176 M CB 1.199 33.833 32.600 0.057 0.000 1.517 176 M HN 0.178 nan 8.290 nan 0.000 0.499 177 K N 0.691 121.139 120.400 0.081 0.000 2.034 177 K HA -0.230 4.090 4.320 -0.001 0.000 0.214 177 K C 1.505 178.192 176.600 0.146 0.000 1.051 177 K CA 2.939 59.285 56.287 0.099 0.000 0.931 177 K CB -0.137 32.420 32.500 0.095 0.000 0.715 177 K HN 0.841 nan 8.250 nan 0.000 0.446 178 E N 0.139 120.432 120.200 0.154 0.000 2.153 178 E HA -0.163 4.187 4.350 -0.001 0.000 0.194 178 E C 1.678 178.437 176.600 0.266 0.000 0.988 178 E CA 1.413 57.952 56.400 0.231 0.000 0.811 178 E CB 0.099 29.836 29.700 0.062 0.000 0.746 178 E HN 0.443 nan 8.360 nan 0.000 0.466 179 E N 0.149 120.443 120.200 0.157 0.000 2.435 179 E HA -0.112 4.237 4.350 -0.001 0.000 0.195 179 E C 1.081 177.757 176.600 0.128 0.000 1.029 179 E CA 0.698 57.181 56.400 0.138 0.000 0.865 179 E CB 0.182 29.940 29.700 0.096 0.000 0.833 179 E HN 0.168 nan 8.360 nan 0.000 0.510 180 D N 0.245 120.716 120.400 0.119 0.000 2.301 180 D HA -0.042 4.597 4.640 -0.001 0.000 0.206 180 D C 1.524 177.850 176.300 0.043 0.000 0.979 180 D CA 0.675 54.718 54.000 0.072 0.000 0.874 180 D CB 0.260 41.095 40.800 0.059 0.000 0.968 180 D HN -0.064 nan 8.370 nan 0.000 0.510 181 N N -0.679 118.067 118.700 0.076 0.000 2.402 181 N HA 0.009 4.749 4.740 -0.001 0.000 0.174 181 N C 0.471 175.794 175.510 -0.311 0.000 1.027 181 N CA 0.606 53.584 53.050 -0.121 0.000 0.891 181 N CB 0.003 38.405 38.487 -0.142 0.000 1.016 181 N HN 0.238 nan 8.380 nan 0.000 0.439 182 F N 0.263 120.222 119.950 0.016 0.000 2.682 182 F HA 0.425 4.952 4.527 -0.001 0.000 0.308 182 F C 1.687 177.496 175.800 0.015 0.000 1.093 182 F CA -0.793 57.215 58.000 0.015 0.000 1.244 182 F CB -0.232 38.778 39.000 0.016 0.000 1.052 182 F HN -0.167 nan 8.300 nan 0.000 0.573 183 G N 0.228 109.125 108.800 0.161 0.000 2.570 183 G HA2 0.199 4.158 3.960 -0.001 0.000 0.276 183 G HA3 0.199 4.158 3.960 -0.001 0.000 0.276 183 G C 0.381 175.318 174.900 0.062 0.000 1.346 183 G CA -0.170 44.993 45.100 0.105 0.000 1.034 183 G HN 0.275 nan 8.290 nan 0.000 0.512 184 E N -0.940 119.289 120.200 0.048 0.000 2.498 184 E HA 0.506 4.855 4.350 -0.001 0.000 0.203 184 E C 0.408 177.019 176.600 0.019 0.000 1.013 184 E CA 0.539 56.956 56.400 0.029 0.000 0.927 184 E CB 1.078 30.796 29.700 0.030 0.000 1.012 184 E HN 0.669 nan 8.360 nan 0.000 0.482 185 A N 0.566 123.400 122.820 0.023 0.000 2.569 185 A HA 0.485 4.805 4.320 -0.001 0.000 0.292 185 A C -2.009 175.586 177.584 0.019 0.000 1.032 185 A CA -0.833 51.212 52.037 0.013 0.000 0.669 185 A CB 1.345 20.355 19.000 0.017 0.000 1.290 185 A HN -0.034 nan 8.150 nan 0.000 0.422 186 D N 0.997 121.396 120.400 -0.002 0.000 2.970 186 D HA 0.518 5.158 4.640 -0.001 0.000 0.230 186 D C -1.493 174.778 176.300 -0.047 0.000 1.276 186 D CA -0.098 53.900 54.000 -0.003 0.000 0.910 186 D CB 1.573 42.367 40.800 -0.010 0.000 1.590 186 D HN 0.629 nan 8.370 nan 0.000 0.551 187 M N 5.736 125.309 119.600 -0.044 0.000 1.960 187 M HA 0.316 4.795 4.480 -0.001 0.000 0.271 187 M C -2.777 173.351 176.300 -0.288 0.000 0.862 187 M CA -1.569 53.614 55.300 -0.195 0.000 0.854 187 M CB 2.087 34.578 32.600 -0.181 0.000 1.575 187 M HN -0.016 nan 8.290 nan 0.000 0.375 188 P HA 0.199 nan 4.420 nan 0.000 0.271 188 P C -1.388 175.667 177.300 -0.408 0.000 1.216 188 P CA 0.412 63.389 63.100 -0.203 0.000 0.771 188 P CB 0.423 32.020 31.700 -0.172 0.000 0.864 189 F N 1.276 121.125 119.950 -0.168 0.000 2.603 189 F HA 0.685 5.211 4.527 -0.001 0.000 0.317 189 F C -0.011 175.548 175.800 -0.401 0.000 1.066 189 F CA -0.709 57.078 58.000 -0.355 0.000 0.941 189 F CB 2.255 40.997 39.000 -0.430 0.000 1.291 189 F HN 0.319 nan 8.300 nan 0.000 0.472 190 A N 2.009 124.593 122.820 -0.394 0.000 2.459 190 A HA 0.807 5.126 4.320 -0.001 0.000 0.296 190 A C -1.898 175.387 177.584 -0.498 0.000 1.039 190 A CA -0.464 51.384 52.037 -0.315 0.000 0.698 190 A CB 0.636 19.492 19.000 -0.240 0.000 1.261 190 A HN 0.561 nan 8.150 nan 0.000 0.405 191 F N 0.935 120.875 119.950 -0.016 0.000 2.579 191 F HA 0.673 5.200 4.527 -0.001 0.000 0.324 191 F C -0.058 175.701 175.800 -0.068 0.000 1.058 191 F CA -1.048 56.927 58.000 -0.041 0.000 0.944 191 F CB 1.925 40.892 39.000 -0.055 0.000 1.245 191 F HN 0.482 nan 8.300 nan 0.000 0.477 192 L N 2.998 124.305 121.223 0.140 0.000 2.265 192 L HA 0.578 4.918 4.340 -0.001 0.000 0.288 192 L C -1.077 175.790 176.870 -0.004 0.000 1.058 192 L CA -0.231 54.634 54.840 0.041 0.000 0.809 192 L CB 0.218 42.288 42.059 0.019 0.000 1.179 192 L HN 0.370 nan 8.230 nan 0.000 0.429 193 I N 5.930 126.452 120.570 -0.079 0.000 2.321 193 I HA 0.510 4.680 4.170 -0.001 0.000 0.291 193 I C -0.011 175.989 176.117 -0.195 0.000 0.998 193 I CA 0.000 61.150 61.300 -0.250 0.000 1.227 193 I CB 0.999 38.626 38.000 -0.621 0.000 1.368 193 I HN 0.556 nan 8.210 nan 0.000 0.466 194 R N 5.025 125.428 120.500 -0.161 0.000 2.500 194 R HA 0.287 4.627 4.340 -0.001 0.000 0.299 194 R C -0.431 175.815 176.300 -0.090 0.000 1.038 194 R CA -0.491 55.556 56.100 -0.089 0.000 0.903 194 R CB 0.631 30.904 30.300 -0.045 0.000 1.177 194 R HN 0.677 nan 8.270 nan 0.000 0.455 195 N N 2.359 121.021 118.700 -0.064 0.000 2.816 195 N HA -0.155 4.584 4.740 -0.001 0.000 0.247 195 N C 0.277 175.750 175.510 -0.061 0.000 1.100 195 N CA 1.412 54.439 53.050 -0.038 0.000 0.687 195 N CB -1.086 37.382 38.487 -0.032 0.000 1.003 195 N HN 1.037 nan 8.380 nan 0.000 0.554 196 G N 0.076 108.814 108.800 -0.103 0.000 2.258 196 G HA2 -0.336 3.623 3.960 -0.001 0.000 0.274 196 G HA3 -0.336 3.623 3.960 -0.001 0.000 0.274 196 G C -0.150 174.650 174.900 -0.167 0.000 1.021 196 G CA 1.259 46.290 45.100 -0.115 0.000 0.798 196 G HN 1.114 nan 8.290 nan 0.000 0.507 197 K N -0.717 119.555 120.400 -0.213 0.000 2.535 197 K HA 0.668 4.987 4.320 -0.001 0.000 0.251 197 K C 0.101 176.581 176.600 -0.200 0.000 0.942 197 K CA -1.559 54.620 56.287 -0.180 0.000 0.798 197 K CB 1.618 34.048 32.500 -0.117 0.000 1.267 197 K HN -0.064 nan 8.250 nan 0.000 0.434 198 I N 2.956 123.387 120.570 -0.231 0.000 2.821 198 I HA -0.113 4.057 4.170 -0.001 0.000 0.294 198 I C 1.121 177.151 176.117 -0.145 0.000 1.210 198 I CA 0.871 62.023 61.300 -0.247 0.000 1.430 198 I CB 0.324 38.061 38.000 -0.439 0.000 1.356 198 I HN 1.029 nan 8.210 nan 0.000 0.563 199 E N 4.061 124.219 120.200 -0.070 0.000 2.279 199 E HA 0.063 4.412 4.350 -0.001 0.000 0.199 199 E C -0.024 176.588 176.600 0.019 0.000 0.893 199 E CA 0.276 56.657 56.400 -0.032 0.000 0.978 199 E CB 0.771 30.454 29.700 -0.028 0.000 0.964 199 E HN 0.794 nan 8.360 nan 0.000 0.486 200 S N 0.061 115.807 115.700 0.075 0.000 2.671 200 S HA 0.458 4.928 4.470 -0.001 0.000 0.277 200 S C -0.432 174.293 174.600 0.208 0.000 1.165 200 S CA -1.006 57.262 58.200 0.113 0.000 0.822 200 S CB 1.128 64.359 63.200 0.051 0.000 1.150 200 S HN 0.336 nan 8.310 nan 0.000 0.479 201 I N -1.137 119.515 120.570 0.137 0.000 2.385 201 I HA 0.835 5.005 4.170 -0.001 0.000 0.294 201 I C 0.611 176.683 176.117 -0.075 0.000 0.988 201 I CA -0.926 60.378 61.300 0.006 0.000 1.265 201 I CB 1.515 39.503 38.000 -0.021 0.000 1.388 201 I HN 0.768 nan 8.210 nan 0.000 0.480 202 A N 6.554 129.279 122.820 -0.158 0.000 1.993 202 A HA 0.408 4.728 4.320 -0.001 0.000 0.207 202 A C 0.582 178.043 177.584 -0.206 0.000 1.224 202 A CA 0.257 52.192 52.037 -0.170 0.000 0.749 202 A CB 0.177 19.048 19.000 -0.214 0.000 0.884 202 A HN 0.744 nan 8.150 nan 0.000 0.467 203 L N 0.069 121.141 121.223 -0.250 0.000 2.439 203 L HA 0.720 5.059 4.340 -0.001 0.000 0.270 203 L C -1.757 174.945 176.870 -0.280 0.000 0.972 203 L CA -0.671 54.019 54.840 -0.250 0.000 0.836 203 L CB 1.878 43.780 42.059 -0.261 0.000 1.255 203 L HN 0.280 nan 8.230 nan 0.000 0.404 204 L N 4.866 125.929 121.223 -0.266 0.000 2.439 204 L HA 0.589 4.928 4.340 -0.001 0.000 0.270 204 L C -1.503 175.175 176.870 -0.319 0.000 0.972 204 L CA -0.067 54.562 54.840 -0.352 0.000 0.836 204 L CB 1.755 43.672 42.059 -0.238 0.000 1.255 204 L HN 0.723 nan 8.230 nan 0.000 0.404 205 Q N 5.225 124.786 119.800 -0.398 0.000 2.340 205 Q HA 0.631 4.971 4.340 -0.001 0.000 0.276 205 Q C -1.463 174.356 176.000 -0.302 0.000 1.048 205 Q CA -0.792 54.839 55.803 -0.286 0.000 0.832 205 Q CB 3.182 31.779 28.738 -0.234 0.000 1.373 205 Q HN 0.675 nan 8.270 nan 0.000 0.409 206 M N -0.088 119.388 119.600 -0.208 0.000 2.421 206 M HA 0.648 5.127 4.480 -0.001 0.000 0.287 206 M C -2.106 174.130 176.300 -0.106 0.000 1.183 206 M CA -0.217 54.983 55.300 -0.166 0.000 0.916 206 M CB 2.487 34.992 32.600 -0.158 0.000 1.701 206 M HN 0.303 nan 8.290 nan 0.000 0.470 207 D N 2.010 122.361 120.400 -0.082 0.000 2.936 207 D HA 0.879 5.519 4.640 -0.001 0.000 0.238 207 D C -0.126 176.150 176.300 -0.040 0.000 1.248 207 D CA 0.586 54.550 54.000 -0.060 0.000 0.903 207 D CB 2.108 42.872 40.800 -0.060 0.000 1.544 207 D HN 1.194 nan 8.370 nan 0.000 0.543 208 G N 1.392 110.173 108.800 -0.032 0.000 2.240 208 G HA2 0.108 4.068 3.960 -0.001 0.000 0.199 208 G HA3 0.108 4.068 3.960 -0.001 0.000 0.199 208 G C -1.414 173.478 174.900 -0.014 0.000 1.342 208 G CA -1.038 44.050 45.100 -0.019 0.000 1.145 208 G HN 0.505 nan 8.290 nan 0.000 0.477 209 R N 0.064 120.562 120.500 -0.004 0.000 2.510 209 R HA 0.721 5.060 4.340 -0.001 0.000 0.294 209 R C -1.003 175.301 176.300 0.006 0.000 1.056 209 R CA -0.525 55.574 56.100 -0.002 0.000 0.918 209 R CB 0.922 31.222 30.300 -0.001 0.000 1.187 209 R HN 0.614 nan 8.270 nan 0.000 0.437 210 M N 1.994 121.598 119.600 0.007 0.000 2.531 210 M HA 0.286 4.765 4.480 -0.001 0.000 0.286 210 M C -0.108 176.199 176.300 0.012 0.000 1.232 210 M CA -0.980 54.329 55.300 0.015 0.000 0.877 210 M CB 2.662 35.277 32.600 0.024 0.000 1.726 210 M HN 0.664 nan 8.290 nan 0.000 0.463 211 T N -1.789 112.774 114.554 0.014 0.000 2.849 211 T HA 0.317 4.667 4.350 -0.001 0.000 0.284 211 T C 1.079 175.789 174.700 0.016 0.000 1.004 211 T CA -0.635 61.472 62.100 0.011 0.000 1.021 211 T CB 1.430 70.303 68.868 0.008 0.000 1.013 211 T HN 0.795 nan 8.240 nan 0.000 0.527 212 R N 0.795 121.302 120.500 0.013 0.000 2.103 212 R HA -0.163 4.176 4.340 -0.001 0.000 0.242 212 R C 1.184 177.497 176.300 0.022 0.000 1.142 212 R CA 2.248 58.358 56.100 0.017 0.000 0.960 212 R CB -1.113 29.194 30.300 0.011 0.000 0.858 212 R HN 0.779 nan 8.270 nan 0.000 0.439 213 D N 0.565 120.975 120.400 0.016 0.000 2.097 213 D HA -0.133 4.507 4.640 -0.001 0.000 0.195 213 D C 1.893 178.207 176.300 0.024 0.000 0.989 213 D CA 1.316 55.326 54.000 0.016 0.000 0.827 213 D CB -0.269 40.535 40.800 0.007 0.000 0.966 213 D HN 0.445 nan 8.370 nan 0.000 0.456 214 E N 0.183 120.398 120.200 0.025 0.000 2.160 214 E HA -0.122 4.227 4.350 -0.001 0.000 0.195 214 E C 2.205 178.842 176.600 0.061 0.000 0.991 214 E CA 0.508 56.929 56.400 0.035 0.000 0.810 214 E CB 0.118 29.837 29.700 0.032 0.000 0.742 214 E HN 0.104 nan 8.360 nan 0.000 0.466 215 V N 1.682 121.634 119.914 0.064 0.000 2.307 215 V HA -0.266 3.854 4.120 -0.001 0.000 0.245 215 V C 2.100 178.262 176.094 0.114 0.000 1.045 215 V CA 1.788 64.147 62.300 0.098 0.000 1.024 215 V CB -0.360 31.509 31.823 0.076 0.000 0.651 215 V HN 0.212 nan 8.190 nan 0.000 0.449 216 K N -0.134 120.310 120.400 0.073 0.000 2.097 216 K HA -0.194 4.126 4.320 -0.001 0.000 0.205 216 K C 2.198 178.823 176.600 0.042 0.000 1.050 216 K CA 1.486 57.807 56.287 0.057 0.000 0.938 216 K CB -0.238 32.283 32.500 0.035 0.000 0.718 216 K HN 0.571 nan 8.250 nan 0.000 0.442 217 Q N 0.371 120.195 119.800 0.040 0.000 2.119 217 Q HA -0.061 4.278 4.340 -0.001 0.000 0.201 217 Q C 2.197 178.223 176.000 0.043 0.000 0.972 217 Q CA 1.204 57.025 55.803 0.031 0.000 0.847 217 Q CB -0.163 28.590 28.738 0.024 0.000 0.903 217 Q HN 0.322 nan 8.270 nan 0.000 0.433 218 A N 1.225 124.092 122.820 0.079 0.000 1.969 218 A HA -0.140 4.180 4.320 -0.001 0.000 0.218 218 A C 2.043 179.631 177.584 0.006 0.000 1.169 218 A CA 0.841 52.947 52.037 0.114 0.000 0.635 218 A CB -0.396 18.733 19.000 0.216 0.000 0.810 218 A HN 0.221 nan 8.150 nan 0.000 0.445 219 I N 0.220 120.781 120.570 -0.014 0.000 2.127 219 I HA -0.204 3.965 4.170 -0.001 0.000 0.241 219 I C 2.430 178.411 176.117 -0.227 0.000 1.075 219 I CA 1.440 62.607 61.300 -0.222 0.000 1.334 219 I CB -1.373 36.614 38.000 -0.022 0.000 1.040 219 I HN 0.356 nan 8.210 nan 0.000 0.405 220 E N 0.897 121.031 120.200 -0.110 0.000 2.049 220 E HA -0.236 4.113 4.350 -0.001 0.000 0.198 220 E C 2.337 178.880 176.600 -0.097 0.000 1.007 220 E CA 0.990 57.329 56.400 -0.102 0.000 0.809 220 E CB -0.729 28.946 29.700 -0.043 0.000 0.749 220 E HN 0.451 nan 8.360 nan 0.000 0.450 221 L N 0.325 121.525 121.223 -0.037 0.000 2.081 221 L HA -0.221 4.118 4.340 -0.001 0.000 0.212 221 L C 2.271 179.110 176.870 -0.050 0.000 1.080 221 L CA 1.491 56.334 54.840 0.006 0.000 0.754 221 L CB -0.292 41.819 42.059 0.087 0.000 0.893 221 L HN 0.089 nan 8.230 nan 0.000 0.433 222 A N -0.366 122.378 122.820 -0.127 0.000 1.897 222 A HA -0.199 4.121 4.320 -0.001 0.000 0.215 222 A C 2.210 179.712 177.584 -0.135 0.000 1.181 222 A CA 1.397 53.364 52.037 -0.117 0.000 0.620 222 A CB -0.284 18.490 19.000 -0.376 0.000 0.821 222 A HN 0.374 nan 8.150 nan 0.000 0.443 223 K N -0.134 120.058 120.400 -0.347 0.000 2.147 223 K HA -0.171 4.148 4.320 -0.001 0.000 0.205 223 K C 2.141 178.573 176.600 -0.279 0.000 1.049 223 K CA 1.564 57.520 56.287 -0.551 0.000 0.936 223 K CB -0.134 32.002 32.500 -0.605 0.000 0.722 223 K HN 0.557 nan 8.250 nan 0.000 0.446 224 K N 0.731 121.027 120.400 -0.173 0.000 2.057 224 K HA -0.130 4.189 4.320 -0.001 0.000 0.207 224 K C 2.135 178.692 176.600 -0.072 0.000 1.049 224 K CA 1.647 57.870 56.287 -0.106 0.000 0.931 224 K CB -0.234 32.220 32.500 -0.076 0.000 0.714 224 K HN 0.194 nan 8.250 nan 0.000 0.440 225 G N 0.179 108.948 108.800 -0.052 0.000 2.408 225 G HA2 -0.185 3.775 3.960 -0.001 0.000 0.217 225 G HA3 -0.185 3.775 3.960 -0.001 0.000 0.217 225 G C 1.554 176.468 174.900 0.024 0.000 1.150 225 G CA 0.731 45.826 45.100 -0.008 0.000 0.776 225 G HN 0.439 nan 8.290 nan 0.000 0.542 226 A N 0.895 123.727 122.820 0.020 0.000 1.858 226 A HA 0.068 4.387 4.320 -0.001 0.000 0.216 226 A C 2.415 180.039 177.584 0.067 0.000 1.190 226 A CA 1.295 53.377 52.037 0.074 0.000 0.617 226 A CB -0.505 18.545 19.000 0.084 0.000 0.827 226 A HN 0.334 nan 8.150 nan 0.000 0.443 227 L N -0.781 120.438 121.223 -0.006 0.000 2.079 227 L HA -0.290 4.049 4.340 -0.001 0.000 0.210 227 L C 2.904 179.834 176.870 0.100 0.000 1.081 227 L CA 1.727 56.594 54.840 0.046 0.000 0.752 227 L CB -0.624 41.420 42.059 -0.024 0.000 0.896 227 L HN 0.497 nan 8.230 nan 0.000 0.433 228 Q N -0.140 119.687 119.800 0.045 0.000 2.084 228 Q HA -0.181 4.159 4.340 -0.001 0.000 0.202 228 Q C 2.367 178.397 176.000 0.050 0.000 0.978 228 Q CA 1.489 57.313 55.803 0.035 0.000 0.844 228 Q CB -0.081 28.661 28.738 0.006 0.000 0.898 228 Q HN 0.549 nan 8.270 nan 0.000 0.426 229 I N -0.402 120.212 120.570 0.073 0.000 2.252 229 I HA -0.277 3.893 4.170 -0.001 0.000 0.245 229 I C 2.264 178.441 176.117 0.099 0.000 1.102 229 I CA 1.013 62.359 61.300 0.077 0.000 1.385 229 I CB -0.347 37.710 38.000 0.095 0.000 1.064 229 I HN 0.232 nan 8.210 nan 0.000 0.414 230 Y N 2.177 122.490 120.300 0.022 0.000 2.193 230 Y HA -0.299 4.250 4.550 -0.001 0.000 0.285 230 Y C 2.458 178.365 175.900 0.012 0.000 1.166 230 Y CA 1.670 59.784 58.100 0.023 0.000 1.181 230 Y CB -0.202 38.268 38.460 0.016 0.000 0.976 230 Y HN 0.115 nan 8.280 nan 0.000 0.520 231 E N 0.242 120.391 120.200 -0.086 0.000 2.077 231 E HA -0.214 4.136 4.350 -0.001 0.000 0.193 231 E C 2.217 178.714 176.600 -0.172 0.000 0.989 231 E CA 1.828 58.119 56.400 -0.182 0.000 0.800 231 E CB -0.438 29.238 29.700 -0.041 0.000 0.746 231 E HN 0.648 nan 8.360 nan 0.000 0.452 232 M N 0.081 119.627 119.600 -0.089 0.000 2.213 232 M HA -0.168 4.311 4.480 -0.001 0.000 0.263 232 M C 2.232 178.479 176.300 -0.088 0.000 1.062 232 M CA 1.291 56.552 55.300 -0.065 0.000 1.105 232 M CB -0.313 32.272 32.600 -0.025 0.000 1.385 232 M HN 0.052 nan 8.290 nan 0.000 0.417 233 Q N -0.015 119.712 119.800 -0.122 0.000 2.123 233 Q HA -0.133 4.207 4.340 -0.001 0.000 0.199 233 Q C 2.203 178.095 176.000 -0.181 0.000 0.966 233 Q CA 1.182 56.917 55.803 -0.114 0.000 0.845 233 Q CB -0.074 28.631 28.738 -0.056 0.000 0.907 233 Q HN 0.442 nan 8.270 nan 0.000 0.439 234 R N 0.559 120.851 120.500 -0.346 0.000 2.090 234 R HA -0.167 4.172 4.340 -0.001 0.000 0.228 234 R C 1.776 177.979 176.300 -0.161 0.000 1.110 234 R CA 1.308 57.227 56.100 -0.302 0.000 0.973 234 R CB 0.116 30.154 30.300 -0.438 0.000 0.869 234 R HN 0.088 nan 8.270 nan 0.000 0.440 235 E N 0.472 120.589 120.200 -0.138 0.000 2.038 235 E HA -0.161 4.189 4.350 -0.001 0.000 0.195 235 E C 1.774 178.349 176.600 -0.041 0.000 1.000 235 E CA 1.925 58.281 56.400 -0.074 0.000 0.803 235 E CB -0.254 29.410 29.700 -0.060 0.000 0.750 235 E HN 0.460 nan 8.360 nan 0.000 0.448 236 A N 0.410 123.206 122.820 -0.039 0.000 1.978 236 A HA -0.168 4.152 4.320 -0.001 0.000 0.220 236 A C 2.056 179.640 177.584 0.001 0.000 1.170 236 A CA 1.357 53.388 52.037 -0.011 0.000 0.636 236 A CB -0.500 18.496 19.000 -0.006 0.000 0.810 236 A HN 0.285 nan 8.150 nan 0.000 0.448 237 I N -0.644 119.917 120.570 -0.015 0.000 2.876 237 I HA -0.064 4.105 4.170 -0.001 0.000 0.264 237 I C 2.309 178.444 176.117 0.031 0.000 1.204 237 I CA 0.647 61.951 61.300 0.006 0.000 1.485 237 I CB -0.944 37.048 38.000 -0.012 0.000 1.103 237 I HN 0.327 nan 8.210 nan 0.000 0.446 238 L N 0.502 121.728 121.223 0.006 0.000 2.027 238 L HA -0.206 4.134 4.340 -0.001 0.000 0.206 238 L C 2.781 179.715 176.870 0.107 0.000 1.074 238 L CA 1.366 56.230 54.840 0.039 0.000 0.745 238 L CB -0.229 41.828 42.059 -0.004 0.000 0.898 238 L HN 0.143 nan 8.230 nan 0.000 0.433 239 R N -0.752 119.784 120.500 0.060 0.000 2.105 239 R HA -0.231 4.108 4.340 -0.001 0.000 0.239 239 R C 2.308 178.647 176.300 0.064 0.000 1.135 239 R CA 1.446 57.579 56.100 0.055 0.000 0.967 239 R CB -0.286 30.033 30.300 0.032 0.000 0.861 239 R HN 0.143 nan 8.270 nan 0.000 0.442 240 R N -0.021 120.521 120.500 0.071 0.000 2.073 240 R HA -0.179 4.160 4.340 -0.001 0.000 0.234 240 R C 1.894 178.255 176.300 0.102 0.000 1.134 240 R CA 1.601 57.742 56.100 0.067 0.000 0.952 240 R CB -1.002 29.334 30.300 0.059 0.000 0.850 240 R HN 0.307 nan 8.270 nan 0.000 0.433 241 Y N 0.310 120.607 120.300 -0.006 0.000 2.193 241 Y HA -0.204 4.345 4.550 -0.001 0.000 0.285 241 Y C 1.661 177.560 175.900 -0.003 0.000 1.166 241 Y CA 1.711 59.809 58.100 -0.003 0.000 1.181 241 Y CB -0.143 38.315 38.460 -0.003 0.000 0.976 241 Y HN 0.044 nan 8.280 nan 0.000 0.520 242 I N 0.587 121.186 120.570 0.048 0.000 2.252 242 I HA -0.230 3.939 4.170 -0.001 0.000 0.245 242 I C 2.273 178.347 176.117 -0.071 0.000 1.102 242 I CA 1.318 62.589 61.300 -0.047 0.000 1.385 242 I CB -1.510 36.504 38.000 0.024 0.000 1.064 242 I HN 0.326 nan 8.210 nan 0.000 0.414 243 E N 0.653 120.836 120.200 -0.028 0.000 2.058 243 E HA -0.189 4.161 4.350 -0.001 0.000 0.194 243 E C 2.232 178.802 176.600 -0.051 0.000 0.997 243 E CA 1.875 58.258 56.400 -0.030 0.000 0.801 243 E CB -0.214 29.481 29.700 -0.008 0.000 0.746 243 E HN 0.460 nan 8.360 nan 0.000 0.450 244 V N -1.296 118.582 119.914 -0.060 0.000 2.970 244 V HA 0.044 4.163 4.120 -0.001 0.000 0.260 244 V C 1.738 177.763 176.094 -0.115 0.000 1.100 244 V CA 1.708 63.967 62.300 -0.068 0.000 1.122 244 V CB -0.452 31.344 31.823 -0.045 0.000 0.721 244 V HN 0.227 nan 8.190 nan 0.000 0.483 245 G N 1.811 110.501 108.800 -0.183 0.000 2.473 245 G HA2 -0.168 3.792 3.960 -0.001 0.000 0.212 245 G HA3 -0.168 3.792 3.960 -0.001 0.000 0.212 245 G C 1.345 176.168 174.900 -0.128 0.000 1.211 245 G CA 0.644 45.613 45.100 -0.218 0.000 0.813 245 G HN 0.755 nan 8.290 nan 0.000 0.541 246 E N 0.554 120.691 120.200 -0.105 0.000 2.510 246 E HA -0.052 4.298 4.350 -0.001 0.000 0.202 246 E C 1.782 178.352 176.600 -0.050 0.000 1.072 246 E CA 0.988 57.349 56.400 -0.065 0.000 0.883 246 E CB -0.038 29.633 29.700 -0.049 0.000 0.818 246 E HN 0.686 nan 8.360 nan 0.000 0.548 247 E N 0.677 120.844 120.200 -0.055 0.000 2.216 247 E HA -0.039 4.311 4.350 -0.001 0.000 0.192 247 E C 1.997 178.574 176.600 -0.038 0.000 0.973 247 E CA 0.188 56.564 56.400 -0.040 0.000 0.851 247 E CB 0.068 29.745 29.700 -0.038 0.000 0.804 247 E HN 0.325 nan 8.360 nan 0.000 0.477 248 M N 0.798 120.370 119.600 -0.047 0.000 2.123 248 M HA -0.112 4.368 4.480 -0.001 0.000 0.263 248 M C 1.727 178.007 176.300 -0.033 0.000 1.069 248 M CA 1.475 56.752 55.300 -0.039 0.000 1.133 248 M CB -0.133 32.440 32.600 -0.046 0.000 1.356 248 M HN -0.007 nan 8.290 nan 0.000 0.415 249 D N 0.229 120.607 120.400 -0.038 0.000 2.392 249 D HA -0.164 4.475 4.640 -0.001 0.000 0.228 249 D C 1.644 177.929 176.300 -0.024 0.000 1.003 249 D CA 0.778 54.760 54.000 -0.030 0.000 0.917 249 D CB 0.206 40.986 40.800 -0.033 0.000 0.890 249 D HN 0.216 nan 8.370 nan 0.000 0.532 250 E N -0.173 120.011 120.200 -0.025 0.000 2.051 250 E HA -0.060 4.290 4.350 -0.001 0.000 0.189 250 E C 1.836 178.426 176.600 -0.016 0.000 0.979 250 E CA 0.816 57.204 56.400 -0.020 0.000 0.803 250 E CB -0.121 29.566 29.700 -0.021 0.000 0.761 250 E HN 0.223 nan 8.360 nan 0.000 0.451 251 I N 0.900 121.461 120.570 -0.016 0.000 2.394 251 I HA -0.138 4.031 4.170 -0.001 0.000 0.251 251 I C 1.886 177.996 176.117 -0.012 0.000 1.136 251 I CA 1.297 62.589 61.300 -0.013 0.000 1.425 251 I CB -1.452 36.541 38.000 -0.012 0.000 1.079 251 I HN 0.137 nan 8.210 nan 0.000 0.425 252 T N 0.327 114.873 114.554 -0.013 0.000 2.995 252 T HA -0.092 4.258 4.350 -0.001 0.000 0.269 252 T C 1.026 175.719 174.700 -0.011 0.000 1.091 252 T CA 0.554 62.647 62.100 -0.012 0.000 1.128 252 T CB 0.040 68.900 68.868 -0.013 0.000 0.891 252 T HN 0.431 nan 8.240 nan 0.000 0.492 253 E N 0.000 120.193 120.200 -0.012 0.000 2.725 253 E HA 0.000 4.349 4.350 -0.001 0.000 0.291 253 E CA 0.000 56.394 56.400 -0.011 0.000 0.976 253 E CB 0.000 29.693 29.700 -0.012 0.000 0.812 253 E HN 0.000 nan 8.360 nan 0.000 0.440