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 3d1h_1_B DATA FIRST_RESID 34 DATA SEQUENCE TVTEPVGSYA RAERPQDFEG FVWRLDNDGK EALPRNFRTS ADALRAPEKK DATA SEQUENCE FHLDAAYVPS REGMDALHIS GSSAFTPAQL KNVAAKLREK TAGPIYDVDL DATA SEQUENCE RQESHGYLDG IPVSWYGERD WANLGKSQHE ALADERHRLH AALHKTVYIA DATA SEQUENCE PLGKHKLPEG GEVRRVQKVQ TEQEVAEAAG MRYFRIAATD HVWPTPENID DATA SEQUENCE RFLAFYRTLP QDAWLHFHCE AGVGRTTAFM VMTDMLKNPS VSLKDILYRQ DATA SEQUENCE HEIGGFYYGE FPIKTKDKDS WKTKYYREKI VMIEQFYRYV QENRADGYQT DATA SEQUENCE PWSVWLKSHP AKA 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 34 T HA 0.000 nan 4.350 nan 0.000 0.228 34 T C 0.000 174.699 174.700 -0.001 0.000 1.109 34 T CA 0.000 62.096 62.100 -0.007 0.000 1.349 34 T CB 0.000 68.865 68.868 -0.006 0.000 0.612 35 V N 3.219 123.134 119.914 0.002 0.000 2.481 35 V HA 0.472 4.593 4.120 0.001 0.000 0.286 35 V C 1.242 177.348 176.094 0.019 0.000 1.042 35 V CA 0.305 62.613 62.300 0.013 0.000 0.928 35 V CB 1.537 33.372 31.823 0.020 0.000 0.986 35 V HN 0.966 nan 8.190 nan 0.000 0.462 36 T N 4.872 119.440 114.554 0.025 0.000 2.770 36 T HA 0.085 4.435 4.350 0.001 0.000 0.263 36 T C 0.207 174.934 174.700 0.045 0.000 1.039 36 T CA 1.053 63.170 62.100 0.028 0.000 1.142 36 T CB -0.073 68.810 68.868 0.026 0.000 0.868 36 T HN 0.718 nan 8.240 nan 0.000 0.435 37 E N 1.462 121.704 120.200 0.070 0.000 2.241 37 E HA 0.344 4.695 4.350 0.001 0.000 0.263 37 E C -2.583 174.100 176.600 0.138 0.000 0.882 37 E CA -2.311 54.154 56.400 0.108 0.000 0.769 37 E CB 1.999 31.791 29.700 0.154 0.000 1.185 37 E HN 0.223 nan 8.360 nan 0.000 0.415 38 P HA 0.164 nan 4.420 nan 0.000 0.274 38 P C 0.169 177.490 177.300 0.035 0.000 1.246 38 P CA -0.508 62.627 63.100 0.058 0.000 0.795 38 P CB 0.850 32.552 31.700 0.003 0.000 1.006 39 V N 0.721 120.609 119.914 -0.042 0.000 2.788 39 V HA 0.238 4.359 4.120 0.001 0.000 0.307 39 V C 1.840 177.784 176.094 -0.251 0.000 1.069 39 V CA 1.872 63.990 62.300 -0.303 0.000 1.173 39 V CB -0.431 31.259 31.823 -0.220 0.000 0.925 39 V HN 1.120 nan 8.190 nan 0.000 0.492 40 G N 3.706 112.290 108.800 -0.360 0.000 2.194 40 G HA2 -0.229 3.732 3.960 0.001 0.000 0.236 40 G HA3 -0.229 3.732 3.960 0.001 0.000 0.236 40 G C 0.575 175.546 174.900 0.118 0.000 0.987 40 G CA 0.274 45.352 45.100 -0.036 0.000 0.635 40 G HN 0.807 nan 8.290 nan 0.000 0.520 41 S N -0.097 115.622 115.700 0.033 0.000 2.941 41 S HA 0.389 4.860 4.470 0.001 0.000 0.251 41 S C 1.162 175.902 174.600 0.233 0.000 1.029 41 S CA -0.306 57.973 58.200 0.131 0.000 1.062 41 S CB 0.069 63.331 63.200 0.103 0.000 0.977 41 S HN 0.344 nan 8.310 nan 0.000 0.552 42 Y N 1.930 122.311 120.300 0.136 0.000 2.207 42 Y HA -0.100 4.450 4.550 0.001 0.000 0.287 42 Y C 2.567 178.582 175.900 0.192 0.000 1.156 42 Y CA 0.419 58.590 58.100 0.118 0.000 1.182 42 Y CB -1.059 37.417 38.460 0.028 0.000 0.979 42 Y HN 0.457 nan 8.280 nan 0.000 0.521 43 A N 0.093 123.167 122.820 0.423 0.000 2.070 43 A HA -0.194 4.127 4.320 0.001 0.000 0.220 43 A C 2.300 179.885 177.584 0.000 0.000 1.159 43 A CA 1.130 53.270 52.037 0.172 0.000 0.656 43 A CB -0.622 18.308 19.000 -0.116 0.000 0.800 43 A HN 0.409 nan 8.150 nan 0.000 0.453 44 R N -0.625 119.910 120.500 0.058 0.000 2.241 44 R HA -0.050 4.291 4.340 0.001 0.000 0.224 44 R C 2.105 178.430 176.300 0.041 0.000 1.101 44 R CA 0.884 56.997 56.100 0.022 0.000 0.995 44 R CB -0.300 30.028 30.300 0.047 0.000 0.870 44 R HN 0.520 nan 8.270 nan 0.000 0.463 45 A N 0.866 123.736 122.820 0.083 0.000 2.119 45 A HA -0.024 4.296 4.320 0.001 0.000 0.216 45 A C 0.477 178.120 177.584 0.098 0.000 1.152 45 A CA 0.443 52.529 52.037 0.082 0.000 0.708 45 A CB 0.111 19.158 19.000 0.079 0.000 0.805 45 A HN 0.103 nan 8.150 nan 0.000 0.460 46 E N 0.624 120.882 120.200 0.098 0.000 2.373 46 E HA 0.179 4.530 4.350 0.001 0.000 0.263 46 E C -0.465 176.235 176.600 0.167 0.000 1.073 46 E CA -0.183 56.316 56.400 0.164 0.000 0.894 46 E CB 0.496 30.244 29.700 0.079 0.000 1.008 46 E HN 0.300 nan 8.360 nan 0.000 0.420 47 R N 2.820 123.499 120.500 0.298 0.000 2.204 47 R HA 0.163 4.504 4.340 0.001 0.000 0.341 47 R C -1.781 174.711 176.300 0.320 0.000 1.035 47 R CA -1.685 54.547 56.100 0.219 0.000 0.887 47 R CB 0.530 30.910 30.300 0.134 0.000 1.114 47 R HN 0.235 nan 8.270 nan 0.000 0.473 48 P HA -0.272 nan 4.420 nan 0.000 0.216 48 P C 1.242 178.670 177.300 0.214 0.000 1.154 48 P CA 1.248 64.487 63.100 0.232 0.000 0.865 48 P CB 0.204 31.962 31.700 0.097 0.000 0.789 49 Q N -0.786 119.078 119.800 0.108 0.000 2.364 49 Q HA -0.169 4.171 4.340 0.001 0.000 0.209 49 Q C 0.521 176.495 176.000 -0.042 0.000 0.977 49 Q CA 1.430 57.258 55.803 0.041 0.000 0.885 49 Q CB -0.953 27.796 28.738 0.018 0.000 0.941 49 Q HN 0.310 nan 8.270 nan 0.000 0.464 50 D N -0.300 120.019 120.400 -0.136 0.000 2.339 50 D HA 0.099 4.739 4.640 0.001 0.000 0.217 50 D C -0.306 175.482 176.300 -0.854 0.000 1.050 50 D CA 0.200 53.894 54.000 -0.510 0.000 0.856 50 D CB 0.102 40.482 40.800 -0.701 0.000 0.922 50 D HN 0.279 nan 8.370 nan 0.000 0.518 51 F N 0.935 120.898 119.950 0.022 0.000 2.810 51 F HA 0.178 4.706 4.527 0.001 0.000 0.353 51 F C 0.603 176.405 175.800 0.003 0.000 1.227 51 F CA -0.744 57.261 58.000 0.007 0.000 1.210 51 F CB 0.348 39.403 39.000 0.091 0.000 1.039 51 F HN -0.365 nan 8.300 nan 0.000 0.509 52 E N 1.206 121.468 120.200 0.103 0.000 2.415 52 E HA 0.179 4.530 4.350 0.001 0.000 0.262 52 E C 0.765 177.393 176.600 0.047 0.000 1.038 52 E CA -0.016 56.444 56.400 0.099 0.000 0.921 52 E CB 1.052 30.810 29.700 0.097 0.000 0.950 52 E HN 0.383 nan 8.360 nan 0.000 0.438 53 G N 1.165 109.931 108.800 -0.056 0.000 2.491 53 G HA2 0.202 4.163 3.960 0.001 0.000 0.238 53 G HA3 0.202 4.163 3.960 0.001 0.000 0.238 53 G C 0.013 174.552 174.900 -0.602 0.000 1.277 53 G CA -0.265 44.447 45.100 -0.648 0.000 0.851 53 G HN 0.583 nan 8.290 nan 0.000 0.573 54 F N -0.155 119.198 119.950 -0.996 0.000 2.974 54 F HA 0.580 5.108 4.527 0.001 0.000 0.357 54 F C -0.404 174.973 175.800 -0.705 0.000 1.114 54 F CA -0.760 56.884 58.000 -0.594 0.000 1.099 54 F CB 0.178 39.041 39.000 -0.229 0.000 1.205 54 F HN 0.567 nan 8.300 nan 0.000 0.535 55 V N 0.161 119.135 119.914 -1.567 0.000 3.098 55 V HA 0.341 4.462 4.120 0.001 0.000 0.294 55 V C -1.927 173.788 176.094 -0.633 0.000 1.351 55 V CA -1.138 60.698 62.300 -0.773 0.000 0.999 55 V CB 1.743 33.324 31.823 -0.402 0.000 1.104 55 V HN 0.275 nan 8.190 nan 0.000 0.438 56 W N 5.561 126.852 121.300 -0.014 0.000 2.481 56 W HA 0.501 5.161 4.660 0.000 0.000 0.320 56 W C 0.819 177.260 176.519 -0.131 0.000 1.209 56 W CA -0.206 57.186 57.345 0.078 0.000 1.400 56 W CB 0.494 30.039 29.460 0.142 0.000 1.361 56 W HN 0.396 nan 8.180 nan 0.000 0.456 57 R N 3.335 123.891 120.500 0.093 0.000 2.390 57 R HA 0.189 4.529 4.340 0.001 0.000 0.291 57 R C -0.392 175.896 176.300 -0.020 0.000 1.070 57 R CA -0.901 55.158 56.100 -0.069 0.000 1.014 57 R CB 0.828 31.036 30.300 -0.154 0.000 1.007 57 R HN 0.417 nan 8.270 nan 0.000 0.466 58 L N 4.790 125.965 121.223 -0.080 0.000 2.433 58 L HA 0.063 4.404 4.340 0.001 0.000 0.275 58 L C 0.485 177.319 176.870 -0.060 0.000 1.128 58 L CA 0.610 55.412 54.840 -0.063 0.000 0.875 58 L CB 0.670 42.687 42.059 -0.070 0.000 1.171 58 L HN 0.618 nan 8.230 nan 0.000 0.463 59 D N 2.884 123.250 120.400 -0.058 0.000 2.194 59 D HA -0.001 4.639 4.640 0.001 0.000 0.204 59 D C 0.220 176.490 176.300 -0.049 0.000 0.964 59 D CA 0.961 54.920 54.000 -0.068 0.000 0.846 59 D CB 0.210 40.941 40.800 -0.115 0.000 0.962 59 D HN 0.562 nan 8.370 nan 0.000 0.490 60 N N 0.259 118.943 118.700 -0.027 0.000 2.452 60 N HA -0.034 4.707 4.740 0.001 0.000 0.277 60 N C -0.772 174.747 175.510 0.014 0.000 1.078 60 N CA -0.221 52.832 53.050 0.005 0.000 0.947 60 N CB 1.957 40.463 38.487 0.031 0.000 1.655 60 N HN -0.263 nan 8.380 nan 0.000 0.490 61 D N 1.740 122.149 120.400 0.015 0.000 2.371 61 D HA 0.107 4.748 4.640 0.001 0.000 0.221 61 D C 1.175 177.489 176.300 0.023 0.000 0.986 61 D CA 1.072 55.080 54.000 0.014 0.000 0.899 61 D CB -0.353 40.453 40.800 0.011 0.000 0.902 61 D HN 0.867 nan 8.370 nan 0.000 0.530 62 G N 0.474 109.294 108.800 0.034 0.000 2.179 62 G HA2 -0.409 3.552 3.960 0.001 0.000 0.257 62 G HA3 -0.409 3.552 3.960 0.001 0.000 0.257 62 G C 0.956 175.870 174.900 0.023 0.000 1.010 62 G CA 0.661 45.783 45.100 0.037 0.000 0.736 62 G HN 0.472 nan 8.290 nan 0.000 0.513 63 K N -0.519 119.894 120.400 0.021 0.000 2.186 63 K HA 0.083 4.404 4.320 0.001 0.000 0.202 63 K C 1.035 177.642 176.600 0.012 0.000 1.052 63 K CA 0.665 56.961 56.287 0.015 0.000 0.965 63 K CB 0.079 32.589 32.500 0.015 0.000 0.746 63 K HN 0.419 nan 8.250 nan 0.000 0.457 64 E N -0.071 120.140 120.200 0.018 0.000 2.318 64 E HA 0.142 4.493 4.350 0.001 0.000 0.265 64 E C 0.602 177.201 176.600 -0.002 0.000 1.069 64 E CA -0.086 56.322 56.400 0.012 0.000 0.893 64 E CB 1.306 31.021 29.700 0.026 0.000 1.076 64 E HN 0.071 nan 8.360 nan 0.000 0.414 65 A N 2.066 124.874 122.820 -0.020 0.000 2.014 65 A HA 0.027 4.347 4.320 0.001 0.000 0.218 65 A C 0.881 178.417 177.584 -0.081 0.000 1.163 65 A CA 0.967 52.974 52.037 -0.049 0.000 0.652 65 A CB 0.018 18.983 19.000 -0.059 0.000 0.808 65 A HN 0.448 nan 8.150 nan 0.000 0.449 66 L N -0.626 120.555 121.223 -0.069 0.000 2.309 66 L HA 0.406 4.747 4.340 0.001 0.000 0.261 66 L C -2.384 174.491 176.870 0.008 0.000 1.021 66 L CA -2.675 52.098 54.840 -0.112 0.000 0.823 66 L CB 2.284 44.213 42.059 -0.218 0.000 1.366 66 L HN -0.044 nan 8.230 nan 0.000 0.423 67 P HA 0.128 nan 4.420 nan 0.000 0.273 67 P C -0.943 176.481 177.300 0.207 0.000 1.250 67 P CA -0.533 62.681 63.100 0.190 0.000 0.793 67 P CB 0.558 32.462 31.700 0.341 0.000 1.011 68 R N 0.706 121.323 120.500 0.194 0.000 2.637 68 R HA 0.139 4.480 4.340 0.001 0.000 0.269 68 R C 0.872 177.315 176.300 0.239 0.000 1.089 68 R CA -0.337 55.874 56.100 0.184 0.000 1.177 68 R CB -0.909 29.471 30.300 0.133 0.000 1.091 68 R HN 0.564 nan 8.270 nan 0.000 0.540 69 N N 0.275 119.100 118.700 0.207 0.000 2.696 69 N HA -0.264 4.476 4.740 0.001 0.000 0.249 69 N C -0.524 175.136 175.510 0.250 0.000 1.090 69 N CA 0.682 53.851 53.050 0.199 0.000 0.716 69 N CB -1.242 37.350 38.487 0.175 0.000 1.020 69 N HN 0.423 nan 8.380 nan 0.000 0.548 70 F N 2.213 122.264 119.950 0.168 0.000 2.495 70 F HA 0.249 4.776 4.527 0.001 0.000 0.365 70 F C 1.058 176.970 175.800 0.188 0.000 1.090 70 F CA -0.177 57.948 58.000 0.209 0.000 1.235 70 F CB 0.538 39.643 39.000 0.174 0.000 1.119 70 F HN 0.127 nan 8.300 nan 0.000 0.562 71 R N 3.363 123.501 120.500 -0.602 0.000 2.692 71 R HA 0.550 4.890 4.340 0.001 0.000 0.269 71 R C -1.727 174.363 176.300 -0.351 0.000 1.030 71 R CA -0.487 55.374 56.100 -0.399 0.000 0.882 71 R CB 1.017 31.257 30.300 -0.099 0.000 1.250 71 R HN 0.687 nan 8.270 nan 0.000 0.465 72 T N -2.375 112.108 114.554 -0.117 0.000 2.901 72 T HA 0.304 4.654 4.350 0.001 0.000 0.293 72 T C 0.820 175.588 174.700 0.112 0.000 1.084 72 T CA -0.150 62.020 62.100 0.117 0.000 1.008 72 T CB 1.625 70.697 68.868 0.340 0.000 1.170 72 T HN 0.611 nan 8.240 nan 0.000 0.509 73 S N 0.274 116.041 115.700 0.113 0.000 2.595 73 S HA 0.129 4.600 4.470 0.001 0.000 0.235 73 S C 1.838 176.494 174.600 0.094 0.000 0.974 73 S CA 0.275 58.510 58.200 0.058 0.000 0.942 73 S CB -0.645 62.543 63.200 -0.020 0.000 0.766 73 S HN 1.041 nan 8.310 nan 0.000 0.536 74 A N 0.918 123.837 122.820 0.165 0.000 2.195 74 A HA 0.241 4.562 4.320 0.001 0.000 0.210 74 A C 0.302 177.955 177.584 0.114 0.000 1.165 74 A CA -0.181 51.953 52.037 0.162 0.000 0.806 74 A CB -0.105 19.039 19.000 0.240 0.000 0.847 74 A HN 0.398 nan 8.150 nan 0.000 0.482 75 D N 0.850 121.308 120.400 0.097 0.000 2.382 75 D HA 0.423 5.064 4.640 0.001 0.000 0.240 75 D C 0.476 176.806 176.300 0.050 0.000 1.146 75 D CA 0.651 54.693 54.000 0.069 0.000 0.897 75 D CB 0.817 41.646 40.800 0.049 0.000 1.197 75 D HN 0.323 nan 8.370 nan 0.000 0.432 76 A N 1.753 124.598 122.820 0.042 0.000 2.407 76 A HA 0.340 4.661 4.320 0.001 0.000 0.248 76 A C 0.206 177.801 177.584 0.018 0.000 1.082 76 A CA -0.493 51.562 52.037 0.029 0.000 0.785 76 A CB 0.077 19.093 19.000 0.027 0.000 1.020 76 A HN 0.541 nan 8.150 nan 0.000 0.489 77 L N 2.424 123.655 121.223 0.014 0.000 2.380 77 L HA 0.316 4.656 4.340 0.001 0.000 0.273 77 L C 0.853 177.721 176.870 -0.004 0.000 1.138 77 L CA 0.084 54.927 54.840 0.006 0.000 0.832 77 L CB 0.261 42.332 42.059 0.019 0.000 1.124 77 L HN 0.787 nan 8.230 nan 0.000 0.454 78 R N 1.594 122.078 120.500 -0.027 0.000 2.875 78 R HA 0.682 5.022 4.340 0.001 0.000 0.251 78 R C -0.300 175.979 176.300 -0.035 0.000 1.123 78 R CA -0.959 55.124 56.100 -0.029 0.000 1.064 78 R CB 1.353 31.630 30.300 -0.039 0.000 1.205 78 R HN 0.727 nan 8.270 nan 0.000 0.503 79 A N 2.608 125.416 122.820 -0.021 0.000 2.531 79 A HA 0.181 4.501 4.320 0.001 0.000 0.236 79 A C -1.874 175.694 177.584 -0.026 0.000 1.062 79 A CA -0.741 51.292 52.037 -0.007 0.000 0.760 79 A CB -0.522 18.476 19.000 -0.004 0.000 0.995 79 A HN 0.423 nan 8.150 nan 0.000 0.501 80 P HA 0.171 nan 4.420 nan 0.000 0.274 80 P C -0.525 176.853 177.300 0.130 0.000 1.231 80 P CA -0.256 62.907 63.100 0.105 0.000 0.790 80 P CB 0.572 32.313 31.700 0.070 0.000 0.951 81 E N 1.126 121.523 120.200 0.329 0.000 2.344 81 E HA -0.009 4.341 4.350 0.001 0.000 0.270 81 E C 1.162 177.715 176.600 -0.078 0.000 1.021 81 E CA -0.075 56.393 56.400 0.114 0.000 0.887 81 E CB 0.530 30.343 29.700 0.188 0.000 0.997 81 E HN 0.321 nan 8.360 nan 0.000 0.429 82 K N 2.865 123.164 120.400 -0.169 0.000 2.103 82 K HA -0.243 4.077 4.320 0.001 0.000 0.207 82 K C 1.873 178.189 176.600 -0.473 0.000 1.048 82 K CA 1.724 57.836 56.287 -0.292 0.000 0.930 82 K CB -0.112 32.245 32.500 -0.239 0.000 0.716 82 K HN 0.428 nan 8.250 nan 0.000 0.444 83 K N 0.439 120.559 120.400 -0.467 0.000 2.281 83 K HA -0.148 4.173 4.320 0.001 0.000 0.203 83 K C 1.223 177.497 176.600 -0.542 0.000 1.046 83 K CA 1.461 57.441 56.287 -0.513 0.000 0.938 83 K CB -0.241 31.889 32.500 -0.617 0.000 0.737 83 K HN 0.128 nan 8.250 nan 0.000 0.458 84 F N 0.979 120.688 119.950 -0.401 0.000 2.765 84 F HA 0.150 4.678 4.527 0.001 0.000 0.302 84 F C -0.021 175.669 175.800 -0.183 0.000 1.111 84 F CA -0.307 57.409 58.000 -0.473 0.000 1.359 84 F CB -0.225 38.208 39.000 -0.946 0.000 1.097 84 F HN 0.103 nan 8.300 nan 0.000 0.577 85 H N 0.945 119.962 119.070 -0.089 0.000 2.604 85 H HA -0.153 4.404 4.556 0.001 0.000 0.321 85 H C 0.122 175.402 175.328 -0.081 0.000 1.132 85 H CA 0.265 56.281 56.048 -0.053 0.000 1.129 85 H CB -1.656 28.105 29.762 -0.001 0.000 1.526 85 H HN 0.289 nan 8.280 nan 0.000 0.415 86 L N 0.153 121.305 121.223 -0.117 0.000 2.416 86 L HA 0.266 4.607 4.340 0.001 0.000 0.263 86 L C 1.121 178.013 176.870 0.037 0.000 1.065 86 L CA -0.713 54.044 54.840 -0.138 0.000 0.798 86 L CB 0.750 42.513 42.059 -0.493 0.000 1.267 86 L HN 0.068 nan 8.230 nan 0.000 0.467 87 D N 0.377 120.894 120.400 0.195 0.000 2.374 87 D HA 0.219 4.860 4.640 0.001 0.000 0.240 87 D C 0.622 177.062 176.300 0.234 0.000 1.229 87 D CA -0.112 54.003 54.000 0.191 0.000 0.895 87 D CB 1.678 42.583 40.800 0.174 0.000 1.046 87 D HN 0.563 nan 8.370 nan 0.000 0.498 88 A N 3.650 126.548 122.820 0.130 0.000 2.121 88 A HA 0.026 4.347 4.320 0.001 0.000 0.218 88 A C 1.945 179.590 177.584 0.101 0.000 1.154 88 A CA 1.423 53.525 52.037 0.107 0.000 0.679 88 A CB -0.142 18.888 19.000 0.050 0.000 0.795 88 A HN 0.593 nan 8.150 nan 0.000 0.458 89 A N -1.903 120.978 122.820 0.101 0.000 2.123 89 A HA 0.220 4.540 4.320 0.001 0.000 0.214 89 A C 0.820 178.443 177.584 0.065 0.000 1.152 89 A CA -0.009 52.068 52.037 0.066 0.000 0.728 89 A CB -0.388 18.645 19.000 0.055 0.000 0.814 89 A HN 0.504 nan 8.150 nan 0.000 0.464 90 Y N 0.644 120.936 120.300 -0.013 0.000 2.442 90 Y HA 0.356 4.907 4.550 0.001 0.000 0.330 90 Y C -0.333 175.520 175.900 -0.078 0.000 1.129 90 Y CA -0.170 57.870 58.100 -0.100 0.000 1.365 90 Y CB 0.692 38.987 38.460 -0.275 0.000 1.233 90 Y HN -0.074 nan 8.280 nan 0.000 0.529 91 V N 9.630 129.035 119.914 -0.848 0.000 2.313 91 V HA 0.292 4.413 4.120 0.001 0.000 0.278 91 V C -2.024 173.596 176.094 -0.790 0.000 1.017 91 V CA -1.801 60.159 62.300 -0.567 0.000 0.823 91 V CB 0.819 32.455 31.823 -0.312 0.000 1.010 91 V HN 0.724 nan 8.190 nan 0.000 0.443 92 P HA 0.132 nan 4.420 nan 0.000 0.271 92 P C 0.044 177.283 177.300 -0.101 0.000 1.218 92 P CA 0.057 63.055 63.100 -0.170 0.000 0.780 92 P CB 1.107 32.892 31.700 0.140 0.000 0.901 93 S N 1.878 117.553 115.700 -0.041 0.000 2.560 93 S HA 0.058 4.529 4.470 0.001 0.000 0.284 93 S C 0.945 175.548 174.600 0.006 0.000 1.327 93 S CA -0.266 57.921 58.200 -0.022 0.000 1.055 93 S CB -0.124 63.078 63.200 0.004 0.000 0.868 93 S HN 0.351 nan 8.310 nan 0.000 0.506 94 R N 1.362 121.862 120.500 -0.000 0.000 2.427 94 R HA 0.160 4.500 4.340 0.001 0.000 0.262 94 R C -0.276 176.031 176.300 0.011 0.000 0.943 94 R CA -0.278 55.829 56.100 0.012 0.000 1.081 94 R CB 0.150 30.455 30.300 0.009 0.000 1.166 94 R HN 0.612 nan 8.270 nan 0.000 0.534 95 E N 0.733 120.940 120.200 0.010 0.000 2.585 95 E HA -0.038 4.313 4.350 0.001 0.000 0.252 95 E C 1.057 177.661 176.600 0.006 0.000 0.981 95 E CA 1.376 57.780 56.400 0.008 0.000 0.943 95 E CB 0.188 29.895 29.700 0.011 0.000 0.923 95 E HN 0.428 nan 8.360 nan 0.000 0.486 96 G N 4.331 113.129 108.800 -0.005 0.000 2.179 96 G HA2 -0.359 3.602 3.960 0.001 0.000 0.260 96 G HA3 -0.359 3.602 3.960 0.001 0.000 0.260 96 G C 1.038 175.917 174.900 -0.036 0.000 0.977 96 G CA 0.603 45.690 45.100 -0.021 0.000 0.641 96 G HN 0.544 nan 8.290 nan 0.000 0.533 97 M N -0.068 119.523 119.600 -0.015 0.000 2.175 97 M HA 0.006 4.487 4.480 0.001 0.000 0.264 97 M C 1.981 178.266 176.300 -0.025 0.000 1.063 97 M CA 1.884 57.176 55.300 -0.014 0.000 1.119 97 M CB -0.346 32.263 32.600 0.015 0.000 1.377 97 M HN 0.089 nan 8.290 nan 0.000 0.415 98 D N 0.689 121.084 120.400 -0.008 0.000 2.178 98 D HA -0.065 4.576 4.640 0.001 0.000 0.201 98 D C 1.664 177.924 176.300 -0.066 0.000 0.980 98 D CA 1.303 55.317 54.000 0.024 0.000 0.842 98 D CB 0.036 40.864 40.800 0.047 0.000 0.948 98 D HN 0.337 nan 8.370 nan 0.000 0.472 99 A N -0.096 122.602 122.820 -0.203 0.000 2.308 99 A HA 0.095 4.415 4.320 0.001 0.000 0.217 99 A C 1.827 178.965 177.584 -0.743 0.000 1.216 99 A CA -0.124 51.605 52.037 -0.512 0.000 0.864 99 A CB -0.100 18.752 19.000 -0.247 0.000 0.902 99 A HN 0.141 nan 8.150 nan 0.000 0.499 100 L N 0.021 121.006 121.223 -0.396 0.000 1.989 100 L HA -0.149 4.192 4.340 0.001 0.000 0.211 100 L C 0.763 177.439 176.870 -0.323 0.000 1.071 100 L CA 2.582 57.264 54.840 -0.263 0.000 0.749 100 L CB -1.053 40.930 42.059 -0.127 0.000 0.890 100 L HN 0.710 nan 8.230 nan 0.000 0.431 101 H N -1.141 117.661 119.070 -0.445 0.000 2.889 101 H HA -0.116 4.440 4.556 0.001 0.000 0.324 101 H C -0.182 174.220 175.328 -1.544 0.000 1.274 101 H CA 0.337 55.729 56.048 -1.094 0.000 1.176 101 H CB -1.909 27.582 29.762 -0.452 0.000 1.479 101 H HN 0.550 nan 8.280 nan 0.000 0.438 102 I N -2.049 117.923 120.570 -0.996 0.000 2.969 102 I HA 0.825 4.996 4.170 0.001 0.000 0.307 102 I C -0.117 175.968 176.117 -0.054 0.000 1.149 102 I CA -0.702 60.297 61.300 -0.502 0.000 1.008 102 I CB 2.704 40.731 38.000 0.046 0.000 1.232 102 I HN 0.127 nan 8.210 nan 0.000 0.435 103 S N 1.754 117.637 115.700 0.304 0.000 2.671 103 S HA 0.988 5.459 4.470 0.001 0.000 0.277 103 S C -0.556 174.142 174.600 0.162 0.000 1.165 103 S CA -0.413 57.997 58.200 0.349 0.000 0.822 103 S CB 1.503 65.112 63.200 0.682 0.000 1.150 103 S HN 1.353 nan 8.310 nan 0.000 0.479 104 G N -0.364 108.459 108.800 0.039 0.000 2.704 104 G HA2 0.793 4.754 3.960 0.001 0.000 0.293 104 G HA3 0.793 4.754 3.960 0.001 0.000 0.293 104 G C -0.901 174.104 174.900 0.175 0.000 1.421 104 G CA -0.152 44.950 45.100 0.004 0.000 0.870 104 G HN 1.847 nan 8.290 nan 0.000 0.492 105 S N -1.282 114.590 115.700 0.287 0.000 2.656 105 S HA 0.771 5.242 4.470 0.001 0.000 0.265 105 S C 0.027 174.862 174.600 0.393 0.000 1.132 105 S CA 0.269 58.739 58.200 0.449 0.000 0.819 105 S CB 0.840 64.493 63.200 0.755 0.000 1.119 105 S HN 2.066 nan 8.310 nan 0.000 0.476 106 S N 1.314 117.212 115.700 0.329 0.000 2.632 106 S HA 0.816 5.287 4.470 0.001 0.000 0.267 106 S C 0.842 175.523 174.600 0.134 0.000 1.193 106 S CA -0.299 58.028 58.200 0.211 0.000 1.003 106 S CB -0.049 63.241 63.200 0.149 0.000 1.073 106 S HN 1.919 nan 8.310 nan 0.000 0.553 107 A N 0.088 122.871 122.820 -0.062 0.000 2.366 107 A HA 0.614 4.935 4.320 0.001 0.000 0.250 107 A C -0.187 177.203 177.584 -0.323 0.000 1.099 107 A CA -0.373 51.391 52.037 -0.454 0.000 0.794 107 A CB -0.711 18.091 19.000 -0.331 0.000 1.056 107 A HN 1.208 nan 8.150 nan 0.000 0.499 108 F N -2.516 117.445 119.950 0.018 0.000 2.686 108 F HA 0.639 5.167 4.527 0.001 0.000 0.311 108 F C 0.185 176.069 175.800 0.140 0.000 1.128 108 F CA -0.592 57.437 58.000 0.048 0.000 0.946 108 F CB 0.602 39.602 39.000 -0.000 0.000 1.336 108 F HN 0.691 nan 8.300 nan 0.000 0.457 109 T N -2.294 112.476 114.554 0.361 0.000 2.816 109 T HA 0.420 4.771 4.350 0.001 0.000 0.282 109 T C -2.267 172.571 174.700 0.231 0.000 0.993 109 T CA -1.662 60.618 62.100 0.299 0.000 0.994 109 T CB 1.448 70.403 68.868 0.145 0.000 1.025 109 T HN 0.408 nan 8.240 nan 0.000 0.529 110 P HA -0.036 nan 4.420 nan 0.000 0.215 110 P C 1.722 178.964 177.300 -0.097 0.000 1.153 110 P CA 1.606 64.634 63.100 -0.120 0.000 0.853 110 P CB -0.332 31.244 31.700 -0.208 0.000 0.788 111 A N -0.406 122.378 122.820 -0.060 0.000 1.908 111 A HA -0.284 4.037 4.320 0.001 0.000 0.218 111 A C 2.232 179.759 177.584 -0.095 0.000 1.181 111 A CA 1.739 53.731 52.037 -0.075 0.000 0.627 111 A CB -1.387 17.584 19.000 -0.049 0.000 0.818 111 A HN 0.203 nan 8.150 nan 0.000 0.445 112 Q N -1.241 118.527 119.800 -0.053 0.000 2.124 112 Q HA -0.152 4.189 4.340 0.001 0.000 0.202 112 Q C 2.054 177.921 176.000 -0.223 0.000 0.977 112 Q CA 1.427 57.180 55.803 -0.083 0.000 0.850 112 Q CB -0.310 28.450 28.738 0.036 0.000 0.901 112 Q HN 0.581 nan 8.270 nan 0.000 0.429 113 L N 1.151 122.191 121.223 -0.305 0.000 2.141 113 L HA -0.159 4.182 4.340 0.001 0.000 0.209 113 L C 1.746 178.378 176.870 -0.396 0.000 1.094 113 L CA 1.775 56.259 54.840 -0.594 0.000 0.763 113 L CB -0.150 41.439 42.059 -0.784 0.000 0.908 113 L HN -0.006 nan 8.230 nan 0.000 0.437 114 K N -0.650 119.588 120.400 -0.270 0.000 2.097 114 K HA -0.109 4.212 4.320 0.001 0.000 0.205 114 K C 1.820 178.287 176.600 -0.222 0.000 1.050 114 K CA 1.225 57.382 56.287 -0.217 0.000 0.938 114 K CB -0.219 32.184 32.500 -0.162 0.000 0.718 114 K HN 0.382 nan 8.250 nan 0.000 0.442 115 N N 0.715 119.277 118.700 -0.230 0.000 2.188 115 N HA -0.121 4.619 4.740 0.001 0.000 0.184 115 N C 1.877 177.197 175.510 -0.315 0.000 1.018 115 N CA 0.883 53.791 53.050 -0.237 0.000 0.858 115 N CB -0.339 38.015 38.487 -0.221 0.000 0.989 115 N HN -0.058 nan 8.380 nan 0.000 0.426 116 V N 1.656 121.327 119.914 -0.405 0.000 2.295 116 V HA -0.194 3.927 4.120 0.001 0.000 0.246 116 V C 2.446 178.329 176.094 -0.352 0.000 1.049 116 V CA 1.816 63.822 62.300 -0.490 0.000 1.024 116 V CB -0.985 30.481 31.823 -0.595 0.000 0.648 116 V HN 0.285 nan 8.190 nan 0.000 0.447 117 A N 0.054 122.683 122.820 -0.318 0.000 1.883 117 A HA -0.177 4.143 4.320 0.001 0.000 0.217 117 A C 2.440 179.891 177.584 -0.222 0.000 1.186 117 A CA 2.311 54.198 52.037 -0.250 0.000 0.624 117 A CB -0.915 17.958 19.000 -0.212 0.000 0.822 117 A HN 0.592 nan 8.150 nan 0.000 0.444 118 A N -0.597 122.101 122.820 -0.203 0.000 1.908 118 A HA -0.200 4.121 4.320 0.001 0.000 0.218 118 A C 2.154 179.635 177.584 -0.172 0.000 1.181 118 A CA 2.070 54.006 52.037 -0.168 0.000 0.627 118 A CB -0.451 18.461 19.000 -0.147 0.000 0.818 118 A HN 0.548 nan 8.150 nan 0.000 0.445 119 K N -0.525 119.759 120.400 -0.194 0.000 2.057 119 K HA -0.001 4.320 4.320 0.001 0.000 0.206 119 K C 1.834 178.311 176.600 -0.206 0.000 1.050 119 K CA 1.239 57.428 56.287 -0.163 0.000 0.935 119 K CB -0.262 32.142 32.500 -0.161 0.000 0.715 119 K HN 0.512 nan 8.250 nan 0.000 0.439 120 L N 0.222 121.268 121.223 -0.296 0.000 2.156 120 L HA -0.094 4.247 4.340 0.001 0.000 0.208 120 L C 2.454 179.050 176.870 -0.457 0.000 1.095 120 L CA 0.587 55.095 54.840 -0.553 0.000 0.770 120 L CB -0.310 41.343 42.059 -0.676 0.000 0.914 120 L HN 0.091 nan 8.230 nan 0.000 0.439 121 R N 1.134 121.465 120.500 -0.282 0.000 2.152 121 R HA -0.156 4.185 4.340 0.001 0.000 0.232 121 R C 1.865 178.067 176.300 -0.163 0.000 1.117 121 R CA 1.367 57.348 56.100 -0.198 0.000 0.981 121 R CB -0.353 29.860 30.300 -0.145 0.000 0.870 121 R HN 0.391 nan 8.270 nan 0.000 0.451 122 E N -0.083 120.022 120.200 -0.158 0.000 2.338 122 E HA -0.125 4.225 4.350 0.001 0.000 0.197 122 E C 1.010 177.550 176.600 -0.100 0.000 1.007 122 E CA 0.879 57.215 56.400 -0.107 0.000 0.849 122 E CB 0.113 29.763 29.700 -0.084 0.000 0.774 122 E HN 0.371 nan 8.360 nan 0.000 0.506 123 K N -0.054 120.242 120.400 -0.173 0.000 2.358 123 K HA 0.099 4.420 4.320 0.001 0.000 0.200 123 K C 0.431 176.976 176.600 -0.091 0.000 1.030 123 K CA 0.199 56.410 56.287 -0.125 0.000 1.097 123 K CB 1.235 33.594 32.500 -0.235 0.000 0.862 123 K HN -0.109 nan 8.250 nan 0.000 0.534 124 T N -1.758 112.726 114.554 -0.117 0.000 2.827 124 T HA 0.425 4.775 4.350 0.001 0.000 0.328 124 T C -1.377 173.293 174.700 -0.050 0.000 1.598 124 T CA -0.446 61.615 62.100 -0.066 0.000 1.043 124 T CB 1.705 70.559 68.868 -0.024 0.000 1.447 124 T HN -0.054 nan 8.240 nan 0.000 0.491 125 A N 1.463 124.271 122.820 -0.019 0.000 2.503 125 A HA 0.704 5.025 4.320 0.001 0.000 0.263 125 A C 0.976 178.562 177.584 0.003 0.000 1.258 125 A CA 0.446 52.475 52.037 -0.013 0.000 0.936 125 A CB -0.336 18.661 19.000 -0.006 0.000 1.070 125 A HN 1.075 nan 8.150 nan 0.000 0.522 126 G N 0.406 109.220 108.800 0.025 0.000 2.531 126 G HA2 0.562 4.522 3.960 0.001 0.000 0.313 126 G HA3 0.562 4.522 3.960 0.001 0.000 0.313 126 G C -2.784 172.151 174.900 0.058 0.000 1.238 126 G CA -1.782 43.350 45.100 0.052 0.000 0.994 126 G HN 0.096 nan 8.290 nan 0.000 0.493 127 P HA 0.224 nan 4.420 nan 0.000 0.271 127 P C -0.614 176.748 177.300 0.104 0.000 1.216 127 P CA 0.173 63.279 63.100 0.010 0.000 0.771 127 P CB 1.214 32.889 31.700 -0.041 0.000 0.864 128 I N 3.867 124.448 120.570 0.018 0.000 2.330 128 I HA 0.244 4.415 4.170 0.001 0.000 0.289 128 I C -0.115 176.063 176.117 0.101 0.000 1.001 128 I CA -0.836 60.551 61.300 0.146 0.000 1.193 128 I CB 0.516 38.531 38.000 0.025 0.000 1.345 128 I HN 0.263 nan 8.210 nan 0.000 0.461 129 Y N 3.515 123.949 120.300 0.223 0.000 2.330 129 Y HA 0.230 4.781 4.550 0.001 0.000 0.336 129 Y C 0.280 176.317 175.900 0.227 0.000 1.036 129 Y CA -0.844 57.388 58.100 0.219 0.000 1.125 129 Y CB 0.994 39.608 38.460 0.256 0.000 1.194 129 Y HN 0.460 nan 8.280 nan 0.000 0.469 130 D N 2.839 123.462 120.400 0.371 0.000 2.365 130 D HA 0.223 4.863 4.640 0.001 0.000 0.237 130 D C -1.114 175.339 176.300 0.255 0.000 1.190 130 D CA -0.131 54.108 54.000 0.397 0.000 0.867 130 D CB 0.602 41.675 40.800 0.455 0.000 1.050 130 D HN 0.232 nan 8.370 nan 0.000 0.491 131 V N 4.786 124.781 119.914 0.135 0.000 2.304 131 V HA 0.128 4.248 4.120 0.001 0.000 0.262 131 V C 0.340 176.314 176.094 -0.199 0.000 1.061 131 V CA -0.882 61.355 62.300 -0.105 0.000 0.872 131 V CB 0.771 32.423 31.823 -0.284 0.000 1.077 131 V HN 0.514 nan 8.190 nan 0.000 0.480 132 D N 4.663 124.884 120.400 -0.298 0.000 2.338 132 D HA 0.170 4.811 4.640 0.001 0.000 0.255 132 D C 0.599 176.643 176.300 -0.426 0.000 1.237 132 D CA 0.053 53.823 54.000 -0.382 0.000 0.883 132 D CB 1.172 41.950 40.800 -0.036 0.000 1.087 132 D HN 0.477 nan 8.370 nan 0.000 0.485 133 L N 3.838 124.767 121.223 -0.490 0.000 2.741 133 L HA 0.238 4.579 4.340 0.001 0.000 0.237 133 L C 0.821 177.515 176.870 -0.293 0.000 1.178 133 L CA -0.183 54.400 54.840 -0.428 0.000 0.973 133 L CB 0.004 41.799 42.059 -0.440 0.000 1.255 133 L HN 0.036 nan 8.230 nan 0.000 0.498 134 R N 0.687 121.041 120.500 -0.243 0.000 2.221 134 R HA 0.108 4.449 4.340 0.001 0.000 0.327 134 R C 0.806 177.078 176.300 -0.048 0.000 1.033 134 R CA -0.163 55.832 56.100 -0.174 0.000 0.887 134 R CB 1.397 31.484 30.300 -0.354 0.000 1.057 134 R HN 0.160 nan 8.270 nan 0.000 0.455 135 Q N 2.648 122.414 119.800 -0.057 0.000 2.137 135 Q HA -0.088 4.253 4.340 0.001 0.000 0.198 135 Q C 0.192 176.216 176.000 0.040 0.000 0.960 135 Q CA 0.844 56.632 55.803 -0.025 0.000 0.847 135 Q CB 0.374 29.075 28.738 -0.062 0.000 0.915 135 Q HN 0.576 nan 8.270 nan 0.000 0.448 136 E N 1.367 121.597 120.200 0.050 0.000 2.452 136 E HA 0.012 4.363 4.350 0.001 0.000 0.261 136 E C -0.833 175.910 176.600 0.238 0.000 0.987 136 E CA 0.151 56.614 56.400 0.105 0.000 0.926 136 E CB 0.702 30.445 29.700 0.073 0.000 0.934 136 E HN -0.005 nan 8.360 nan 0.000 0.452 137 S N 3.768 119.593 115.700 0.209 0.000 2.525 137 S HA 0.105 4.576 4.470 0.001 0.000 0.285 137 S C 0.123 174.922 174.600 0.331 0.000 1.283 137 S CA -0.189 58.137 58.200 0.211 0.000 1.072 137 S CB -0.202 63.086 63.200 0.145 0.000 0.867 137 S HN 0.665 nan 8.310 nan 0.000 0.492 138 H N 0.157 119.310 119.070 0.138 0.000 2.990 138 H HA 0.848 5.405 4.556 0.001 0.000 0.343 138 H C 0.007 175.343 175.328 0.013 0.000 1.270 138 H CA -0.740 55.373 56.048 0.108 0.000 1.118 138 H CB 1.197 30.970 29.762 0.018 0.000 1.861 138 H HN 0.747 nan 8.280 nan 0.000 0.544 139 G N -0.342 108.361 108.800 -0.161 0.000 2.392 139 G HA2 0.340 4.301 3.960 0.001 0.000 0.260 139 G HA3 0.340 4.301 3.960 0.001 0.000 0.260 139 G C -2.351 172.155 174.900 -0.657 0.000 1.226 139 G CA -0.861 44.055 45.100 -0.306 0.000 0.913 139 G HN 0.510 nan 8.290 nan 0.000 0.483 140 Y N -0.647 119.598 120.300 -0.092 0.000 2.386 140 Y HA 0.667 5.217 4.550 0.001 0.000 0.334 140 Y C -0.655 175.143 175.900 -0.170 0.000 1.002 140 Y CA -0.849 57.188 58.100 -0.105 0.000 1.068 140 Y CB 2.284 40.712 38.460 -0.054 0.000 1.203 140 Y HN 0.329 nan 8.280 nan 0.000 0.443 141 L N 4.554 125.706 121.223 -0.119 0.000 2.276 141 L HA 0.384 4.725 4.340 0.001 0.000 0.286 141 L C -0.112 176.707 176.870 -0.084 0.000 1.024 141 L CA -0.595 54.138 54.840 -0.178 0.000 0.826 141 L CB 0.595 42.442 42.059 -0.353 0.000 1.211 141 L HN 0.684 nan 8.230 nan 0.000 0.422 142 D N 3.719 124.084 120.400 -0.059 0.000 2.708 142 D HA -0.210 4.431 4.640 0.001 0.000 0.236 142 D C 1.283 177.582 176.300 -0.001 0.000 1.146 142 D CA 1.351 55.331 54.000 -0.032 0.000 0.662 142 D CB -0.888 39.890 40.800 -0.035 0.000 1.059 142 D HN 1.058 nan 8.370 nan 0.000 0.428 143 G N -0.904 107.917 108.800 0.035 0.000 2.184 143 G HA2 -0.350 3.611 3.960 0.001 0.000 0.264 143 G HA3 -0.350 3.611 3.960 0.001 0.000 0.264 143 G C 0.434 175.425 174.900 0.152 0.000 0.975 143 G CA 0.327 45.467 45.100 0.067 0.000 0.642 143 G HN 0.554 nan 8.290 nan 0.000 0.536 144 I N 3.367 123.996 120.570 0.097 0.000 2.325 144 I HA 0.274 4.445 4.170 0.001 0.000 0.291 144 I C -1.712 174.421 176.117 0.026 0.000 1.019 144 I CA -2.281 59.057 61.300 0.062 0.000 1.302 144 I CB 1.338 39.327 38.000 -0.019 0.000 1.401 144 I HN -0.086 nan 8.210 nan 0.000 0.485 145 P HA 0.086 nan 4.420 nan 0.000 0.270 145 P C -0.651 176.520 177.300 -0.214 0.000 1.242 145 P CA 0.102 63.032 63.100 -0.283 0.000 0.768 145 P CB 0.821 32.456 31.700 -0.107 0.000 0.820 146 V N 1.148 120.915 119.914 -0.245 0.000 3.040 146 V HA 0.908 5.028 4.120 0.001 0.000 0.312 146 V C -0.410 175.776 176.094 0.154 0.000 1.115 146 V CA -1.123 61.157 62.300 -0.033 0.000 0.998 146 V CB 2.030 33.811 31.823 -0.070 0.000 1.042 146 V HN 0.623 nan 8.190 nan 0.000 0.433 147 S N 1.287 117.185 115.700 0.330 0.000 2.549 147 S HA 0.509 4.979 4.470 0.001 0.000 0.280 147 S C -1.019 173.838 174.600 0.428 0.000 1.109 147 S CA -0.551 57.885 58.200 0.394 0.000 0.905 147 S CB 1.924 65.246 63.200 0.204 0.000 1.081 147 S HN 1.273 nan 8.310 nan 0.000 0.477 148 W N 4.272 125.592 121.300 0.033 0.000 2.507 148 W HA 0.307 4.967 4.660 0.001 0.000 0.334 148 W C -1.461 174.953 176.519 -0.174 0.000 1.165 148 W CA -0.553 56.594 57.345 -0.329 0.000 1.460 148 W CB 0.240 29.391 29.460 -0.515 0.000 1.404 148 W HN 0.823 nan 8.180 nan 0.000 0.435 149 Y N 5.488 125.381 120.300 -0.678 0.000 2.313 149 Y HA 0.518 5.068 4.550 0.001 0.000 0.332 149 Y C 0.271 175.629 175.900 -0.904 0.000 1.071 149 Y CA 0.188 57.909 58.100 -0.631 0.000 1.169 149 Y CB 0.926 39.053 38.460 -0.554 0.000 1.192 149 Y HN 0.368 nan 8.280 nan 0.000 0.487 150 G N 4.380 112.536 108.800 -1.073 0.000 2.600 150 G HA2 0.315 4.276 3.960 0.001 0.000 0.303 150 G HA3 0.315 4.276 3.960 0.001 0.000 0.303 150 G C -1.283 173.220 174.900 -0.662 0.000 1.253 150 G CA -1.005 43.741 45.100 -0.590 0.000 0.974 150 G HN 0.655 nan 8.290 nan 0.000 0.483 151 E N 0.251 120.424 120.200 -0.046 0.000 2.502 151 E HA 0.033 4.384 4.350 0.001 0.000 0.261 151 E C 0.213 176.670 176.600 -0.239 0.000 0.974 151 E CA 0.466 56.850 56.400 -0.028 0.000 0.936 151 E CB 0.548 30.285 29.700 0.063 0.000 0.926 151 E HN 0.567 nan 8.360 nan 0.000 0.459 152 R N 1.982 122.277 120.500 -0.342 0.000 4.000 152 R HA -0.242 4.099 4.340 0.001 0.000 0.362 152 R C -0.097 175.946 176.300 -0.428 0.000 1.183 152 R CA 0.828 56.546 56.100 -0.637 0.000 1.011 152 R CB -1.430 27.775 30.300 -1.825 0.000 1.501 152 R HN 0.834 nan 8.270 nan 0.000 0.553 153 D N -2.018 118.108 120.400 -0.458 0.000 2.870 153 D HA -0.180 4.461 4.640 0.001 0.000 0.228 153 D C -0.545 175.759 176.300 0.006 0.000 1.147 153 D CA 1.438 55.250 54.000 -0.314 0.000 0.757 153 D CB -0.741 40.100 40.800 0.068 0.000 1.091 153 D HN 0.515 nan 8.370 nan 0.000 0.429 154 W N 0.063 121.193 121.300 -0.282 0.000 2.817 154 W HA 0.706 5.367 4.660 0.002 0.000 0.433 154 W C 1.695 178.142 176.519 -0.119 0.000 0.838 154 W CA -0.144 57.063 57.345 -0.229 0.000 2.356 154 W CB -0.846 28.351 29.460 -0.438 0.000 1.216 154 W HN 0.259 nan 8.180 nan 0.000 0.793 155 A N 0.577 123.423 122.820 0.044 0.000 2.070 155 A HA -0.162 4.159 4.320 0.001 0.000 0.220 155 A C 1.619 179.254 177.584 0.084 0.000 1.159 155 A CA 1.459 53.521 52.037 0.041 0.000 0.656 155 A CB -0.079 18.893 19.000 -0.047 0.000 0.800 155 A HN 0.133 nan 8.150 nan 0.000 0.453 156 N N -0.651 118.080 118.700 0.052 0.000 2.234 156 N HA 0.174 4.914 4.740 0.001 0.000 0.227 156 N C -0.308 175.184 175.510 -0.031 0.000 1.151 156 N CA -0.328 52.738 53.050 0.026 0.000 0.865 156 N CB 0.208 38.709 38.487 0.022 0.000 1.066 156 N HN 0.392 nan 8.380 nan 0.000 0.515 157 L N 0.523 121.709 121.223 -0.062 0.000 2.540 157 L HA 0.231 4.572 4.340 0.001 0.000 0.276 157 L C 1.390 178.197 176.870 -0.105 0.000 1.212 157 L CA 1.242 55.970 54.840 -0.187 0.000 0.893 157 L CB 0.064 41.946 42.059 -0.294 0.000 1.138 157 L HN 0.465 nan 8.230 nan 0.000 0.491 158 G N 2.686 111.412 108.800 -0.124 0.000 2.253 158 G HA2 -0.284 3.677 3.960 0.001 0.000 0.251 158 G HA3 -0.284 3.677 3.960 0.001 0.000 0.251 158 G C 0.520 175.401 174.900 -0.030 0.000 0.998 158 G CA 0.396 45.458 45.100 -0.064 0.000 0.621 158 G HN 0.623 nan 8.290 nan 0.000 0.524 159 K N 1.628 122.012 120.400 -0.026 0.000 2.185 159 K HA 0.502 4.823 4.320 0.001 0.000 0.271 159 K C 1.116 177.713 176.600 -0.005 0.000 1.013 159 K CA 0.292 56.577 56.287 -0.004 0.000 0.943 159 K CB 1.090 33.592 32.500 0.002 0.000 0.998 159 K HN 0.489 nan 8.250 nan 0.000 0.468 160 S N 0.771 116.482 115.700 0.018 0.000 2.589 160 S HA -0.070 4.401 4.470 0.001 0.000 0.265 160 S C 1.261 175.877 174.600 0.026 0.000 1.342 160 S CA -0.384 57.832 58.200 0.027 0.000 1.005 160 S CB 1.300 64.531 63.200 0.053 0.000 0.909 160 S HN 0.772 nan 8.310 nan 0.000 0.555 161 Q N 0.216 120.027 119.800 0.018 0.000 2.112 161 Q HA -0.282 4.058 4.340 0.001 0.000 0.206 161 Q C 1.983 177.983 176.000 0.001 0.000 0.987 161 Q CA 2.292 58.090 55.803 -0.008 0.000 0.858 161 Q CB -0.459 28.263 28.738 -0.026 0.000 0.905 161 Q HN 1.006 nan 8.270 nan 0.000 0.420 162 H N -0.133 118.916 119.070 -0.035 0.000 2.319 162 H HA -0.114 4.442 4.556 0.001 0.000 0.299 162 H C 1.604 176.904 175.328 -0.047 0.000 1.092 162 H CA 2.203 58.230 56.048 -0.036 0.000 1.302 162 H CB 0.163 29.913 29.762 -0.020 0.000 1.373 162 H HN 0.403 nan 8.280 nan 0.000 0.497 163 E N -0.087 120.166 120.200 0.089 0.000 2.106 163 E HA -0.114 4.237 4.350 0.001 0.000 0.192 163 E C 2.387 178.947 176.600 -0.066 0.000 0.984 163 E CA 0.646 57.062 56.400 0.026 0.000 0.806 163 E CB -0.086 29.655 29.700 0.069 0.000 0.750 163 E HN 0.619 nan 8.360 nan 0.000 0.458 164 A N 1.061 123.850 122.820 -0.053 0.000 1.873 164 A HA -0.149 4.172 4.320 0.001 0.000 0.215 164 A C 2.088 179.614 177.584 -0.097 0.000 1.186 164 A CA 1.051 53.056 52.037 -0.053 0.000 0.616 164 A CB -0.396 18.586 19.000 -0.031 0.000 0.823 164 A HN 0.098 nan 8.150 nan 0.000 0.442 165 L N -0.436 120.704 121.223 -0.139 0.000 2.141 165 L HA -0.049 4.292 4.340 0.001 0.000 0.209 165 L C 2.899 179.613 176.870 -0.260 0.000 1.094 165 L CA 1.639 56.377 54.840 -0.170 0.000 0.763 165 L CB -0.816 41.144 42.059 -0.165 0.000 0.908 165 L HN 0.395 nan 8.230 nan 0.000 0.437 166 A N -0.884 121.720 122.820 -0.360 0.000 1.898 166 A HA -0.242 4.078 4.320 0.001 0.000 0.216 166 A C 2.200 179.428 177.584 -0.593 0.000 1.181 166 A CA 1.709 53.428 52.037 -0.530 0.000 0.620 166 A CB -0.671 18.038 19.000 -0.486 0.000 0.819 166 A HN 0.494 nan 8.150 nan 0.000 0.442 167 D N -0.327 119.893 120.400 -0.301 0.000 2.123 167 D HA -0.230 4.411 4.640 0.001 0.000 0.196 167 D C 1.843 178.067 176.300 -0.126 0.000 0.992 167 D CA 1.681 55.582 54.000 -0.165 0.000 0.833 167 D CB -0.176 40.584 40.800 -0.067 0.000 0.954 167 D HN 0.660 nan 8.370 nan 0.000 0.455 168 E N 0.174 120.306 120.200 -0.114 0.000 2.038 168 E HA -0.210 4.141 4.350 0.001 0.000 0.195 168 E C 2.474 179.049 176.600 -0.042 0.000 1.000 168 E CA 0.919 57.286 56.400 -0.055 0.000 0.803 168 E CB 0.071 29.725 29.700 -0.076 0.000 0.750 168 E HN 0.218 nan 8.360 nan 0.000 0.448 169 R N -0.726 119.710 120.500 -0.106 0.000 2.083 169 R HA -0.154 4.187 4.340 0.001 0.000 0.237 169 R C 2.425 178.781 176.300 0.093 0.000 1.137 169 R CA 1.926 58.001 56.100 -0.041 0.000 0.951 169 R CB -0.588 29.654 30.300 -0.096 0.000 0.851 169 R HN 0.496 nan 8.270 nan 0.000 0.434 170 H N -0.281 118.786 119.070 -0.006 0.000 2.321 170 H HA -0.043 4.514 4.556 0.001 0.000 0.300 170 H C 2.377 177.718 175.328 0.022 0.000 1.087 170 H CA 0.976 57.033 56.048 0.015 0.000 1.319 170 H CB 0.066 29.819 29.762 -0.015 0.000 1.379 170 H HN 0.135 nan 8.280 nan 0.000 0.501 171 R N 0.517 121.077 120.500 0.100 0.000 2.075 171 R HA -0.091 4.250 4.340 0.001 0.000 0.232 171 R C 2.421 178.829 176.300 0.180 0.000 1.126 171 R CA 0.931 57.052 56.100 0.036 0.000 0.963 171 R CB -0.180 30.034 30.300 -0.143 0.000 0.858 171 R HN 0.282 nan 8.270 nan 0.000 0.435 172 L N -0.783 120.543 121.223 0.171 0.000 2.017 172 L HA -0.209 4.132 4.340 0.001 0.000 0.208 172 L C 2.563 179.460 176.870 0.046 0.000 1.073 172 L CA 1.533 56.425 54.840 0.087 0.000 0.745 172 L CB -0.566 41.516 42.059 0.038 0.000 0.894 172 L HN 0.256 nan 8.230 nan 0.000 0.432 173 H N 0.193 119.267 119.070 0.007 0.000 2.387 173 H HA -0.129 4.428 4.556 0.001 0.000 0.299 173 H C 2.069 177.386 175.328 -0.018 0.000 1.090 173 H CA 1.443 57.482 56.048 -0.015 0.000 1.332 173 H CB 0.068 29.834 29.762 0.007 0.000 1.386 173 H HN 0.288 nan 8.280 nan 0.000 0.516 174 A N 0.260 123.047 122.820 -0.055 0.000 2.121 174 A HA 0.042 4.362 4.320 0.001 0.000 0.218 174 A C 2.449 179.975 177.584 -0.098 0.000 1.154 174 A CA 1.249 53.227 52.037 -0.100 0.000 0.679 174 A CB -0.938 18.052 19.000 -0.017 0.000 0.795 174 A HN 0.596 nan 8.150 nan 0.000 0.458 175 A N -0.915 121.861 122.820 -0.074 0.000 2.067 175 A HA 0.289 4.610 4.320 0.001 0.000 0.217 175 A C 0.970 178.462 177.584 -0.153 0.000 1.156 175 A CA 0.168 52.161 52.037 -0.072 0.000 0.683 175 A CB -0.415 18.509 19.000 -0.125 0.000 0.808 175 A HN 0.533 nan 8.150 nan 0.000 0.455 176 L N 0.892 121.963 121.223 -0.252 0.000 2.559 176 L HA 0.123 4.464 4.340 0.001 0.000 0.274 176 L C 0.466 177.152 176.870 -0.307 0.000 1.205 176 L CA 1.351 55.968 54.840 -0.372 0.000 0.907 176 L CB -1.216 40.547 42.059 -0.494 0.000 1.153 176 L HN 0.654 nan 8.230 nan 0.000 0.490 177 H N 1.770 120.797 119.070 -0.073 0.000 2.992 177 H HA -0.150 4.407 4.556 0.001 0.000 0.266 177 H C -0.307 174.999 175.328 -0.036 0.000 1.200 177 H CA 0.899 56.917 56.048 -0.049 0.000 1.135 177 H CB -0.856 28.876 29.762 -0.049 0.000 1.282 177 H HN 0.501 nan 8.280 nan 0.000 0.351 178 K N 0.662 121.088 120.400 0.043 0.000 2.350 178 K HA 0.461 4.782 4.320 0.001 0.000 0.241 178 K C 0.219 176.847 176.600 0.046 0.000 0.994 178 K CA -0.653 55.660 56.287 0.043 0.000 0.839 178 K CB 1.683 34.201 32.500 0.030 0.000 1.244 178 K HN -0.036 nan 8.250 nan 0.000 0.443 179 T N 1.367 115.961 114.554 0.066 0.000 2.832 179 T HA 0.356 4.707 4.350 0.001 0.000 0.296 179 T C 0.078 174.852 174.700 0.124 0.000 0.968 179 T CA -0.591 61.557 62.100 0.081 0.000 1.107 179 T CB 0.433 69.348 68.868 0.079 0.000 0.916 179 T HN 0.402 nan 8.240 nan 0.000 0.517 180 V N 1.563 121.557 119.914 0.133 0.000 2.962 180 V HA 0.696 4.816 4.120 0.001 0.000 0.313 180 V C -1.457 174.806 176.094 0.281 0.000 1.099 180 V CA -1.340 61.093 62.300 0.223 0.000 0.971 180 V CB 1.805 33.696 31.823 0.114 0.000 1.028 180 V HN 0.708 nan 8.190 nan 0.000 0.430 181 Y N 4.037 124.478 120.300 0.235 0.000 2.342 181 Y HA 0.770 5.321 4.550 0.002 0.000 0.338 181 Y C -0.577 175.462 175.900 0.232 0.000 0.965 181 Y CA -1.772 56.442 58.100 0.191 0.000 1.159 181 Y CB 1.169 39.736 38.460 0.178 0.000 1.157 181 Y HN 0.706 nan 8.280 nan 0.000 0.486 182 I N 6.495 126.954 120.570 -0.185 0.000 2.362 182 I HA 0.721 4.892 4.170 0.001 0.000 0.289 182 I C -0.511 175.343 176.117 -0.438 0.000 0.994 182 I CA -0.694 60.465 61.300 -0.234 0.000 1.158 182 I CB 1.162 39.108 38.000 -0.090 0.000 1.315 182 I HN 0.773 nan 8.210 nan 0.000 0.451 183 A N 8.654 131.192 122.820 -0.471 0.000 2.539 183 A HA 0.903 5.223 4.320 0.001 0.000 0.296 183 A C -2.897 174.567 177.584 -0.201 0.000 1.073 183 A CA -1.461 50.359 52.037 -0.361 0.000 0.700 183 A CB 2.058 20.753 19.000 -0.509 0.000 1.296 183 A HN 0.382 nan 8.150 nan 0.000 0.405 184 P HA 0.497 nan 4.420 nan 0.000 0.279 184 P C -0.822 176.415 177.300 -0.107 0.000 1.252 184 P CA -0.302 62.736 63.100 -0.104 0.000 0.811 184 P CB 0.881 32.547 31.700 -0.057 0.000 1.035 185 L N 0.907 122.045 121.223 -0.142 0.000 2.375 185 L HA 0.565 4.905 4.340 0.001 0.000 0.271 185 L C 1.433 178.268 176.870 -0.058 0.000 1.107 185 L CA 0.011 54.774 54.840 -0.128 0.000 0.806 185 L CB 0.883 42.799 42.059 -0.239 0.000 1.146 185 L HN 0.581 nan 8.230 nan 0.000 0.447 186 G N 1.448 110.239 108.800 -0.015 0.000 3.088 186 G HA2 0.230 4.190 3.960 0.001 0.000 0.197 186 G HA3 0.230 4.190 3.960 0.001 0.000 0.197 186 G C -0.558 174.345 174.900 0.006 0.000 1.611 186 G CA -0.568 44.532 45.100 0.000 0.000 0.771 186 G HN 0.443 nan 8.290 nan 0.000 0.789 187 K N 1.254 121.680 120.400 0.043 0.000 2.453 187 K HA 0.143 4.463 4.320 0.001 0.000 0.280 187 K C -0.458 176.234 176.600 0.154 0.000 1.045 187 K CA 0.375 56.711 56.287 0.082 0.000 1.059 187 K CB -0.050 32.567 32.500 0.195 0.000 0.901 187 K HN 0.568 nan 8.250 nan 0.000 0.475 188 H N 2.416 121.509 119.070 0.038 0.000 2.655 188 H HA -0.161 4.396 4.556 0.001 0.000 0.313 188 H C -0.300 175.067 175.328 0.066 0.000 1.141 188 H CA 0.758 56.836 56.048 0.050 0.000 1.138 188 H CB -1.129 28.657 29.762 0.040 0.000 1.446 188 H HN 0.651 nan 8.280 nan 0.000 0.415 189 K N -1.977 118.476 120.400 0.089 0.000 3.069 189 K HA -0.186 4.135 4.320 0.001 0.000 0.267 189 K C -0.290 176.387 176.600 0.129 0.000 1.082 189 K CA 1.002 57.339 56.287 0.084 0.000 0.782 189 K CB -1.332 31.268 32.500 0.168 0.000 1.230 189 K HN 0.558 nan 8.250 nan 0.000 0.488 190 L N 0.049 121.345 121.223 0.122 0.000 2.333 190 L HA 0.423 4.764 4.340 0.001 0.000 0.269 190 L C -2.084 174.855 176.870 0.116 0.000 1.010 190 L CA -2.455 52.483 54.840 0.163 0.000 0.818 190 L CB 1.584 43.724 42.059 0.136 0.000 1.306 190 L HN -0.232 nan 8.230 nan 0.000 0.430 191 P HA -0.028 nan 4.420 nan 0.000 0.264 191 P C -1.149 176.236 177.300 0.142 0.000 1.179 191 P CA 0.348 63.533 63.100 0.142 0.000 0.763 191 P CB 0.379 32.257 31.700 0.296 0.000 0.806 192 E N 2.237 122.502 120.200 0.109 0.000 2.302 192 E HA 0.429 4.780 4.350 0.001 0.000 0.263 192 E C 0.509 177.175 176.600 0.110 0.000 0.897 192 E CA -0.329 56.131 56.400 0.101 0.000 0.809 192 E CB 0.658 30.394 29.700 0.059 0.000 1.270 192 E HN 0.624 nan 8.360 nan 0.000 0.410 193 G N 3.182 112.070 108.800 0.146 0.000 2.591 193 G HA2 -0.109 3.851 3.960 0.001 0.000 0.298 193 G HA3 -0.109 3.851 3.960 0.001 0.000 0.298 193 G C 0.702 175.733 174.900 0.219 0.000 1.195 193 G CA -0.038 45.151 45.100 0.148 0.000 0.989 193 G HN 1.631 nan 8.290 nan 0.000 0.551 194 G N -0.826 108.052 108.800 0.130 0.000 2.466 194 G HA2 0.516 4.476 3.960 0.001 0.000 0.218 194 G HA3 0.516 4.476 3.960 0.001 0.000 0.218 194 G C -0.242 174.743 174.900 0.143 0.000 1.237 194 G CA 1.194 46.349 45.100 0.091 0.000 0.954 194 G HN 2.675 nan 8.290 nan 0.000 0.580 195 E N -2.470 117.826 120.200 0.159 0.000 2.423 195 E HA 0.646 4.996 4.350 0.001 0.000 0.280 195 E C -1.509 175.232 176.600 0.236 0.000 1.030 195 E CA -1.132 55.367 56.400 0.166 0.000 0.812 195 E CB 1.955 31.703 29.700 0.079 0.000 1.313 195 E HN 1.036 nan 8.360 nan 0.000 0.456 196 V N 1.343 121.368 119.914 0.186 0.000 2.540 196 V HA 0.704 4.825 4.120 0.001 0.000 0.302 196 V C -0.262 175.893 176.094 0.102 0.000 1.035 196 V CA -0.573 61.834 62.300 0.179 0.000 0.873 196 V CB 1.258 33.169 31.823 0.148 0.000 0.992 196 V HN 0.812 nan 8.190 nan 0.000 0.428 197 R N 3.205 123.756 120.500 0.084 0.000 2.752 197 R HA 0.686 5.027 4.340 0.001 0.000 0.271 197 R C -1.200 175.124 176.300 0.040 0.000 1.026 197 R CA -1.146 54.983 56.100 0.048 0.000 0.901 197 R CB 2.227 32.541 30.300 0.024 0.000 1.243 197 R HN 0.527 nan 8.270 nan 0.000 0.463 198 R N 1.745 122.264 120.500 0.031 0.000 2.215 198 R HA 0.295 4.636 4.340 0.001 0.000 0.337 198 R C -0.716 175.594 176.300 0.016 0.000 1.010 198 R CA -0.553 55.566 56.100 0.032 0.000 0.871 198 R CB 1.371 31.696 30.300 0.042 0.000 1.134 198 R HN 0.462 nan 8.270 nan 0.000 0.477 199 V N 5.128 125.033 119.914 -0.016 0.000 2.599 199 V HA -0.041 4.080 4.120 0.001 0.000 0.300 199 V C 0.768 176.834 176.094 -0.047 0.000 1.034 199 V CA 0.306 62.570 62.300 -0.061 0.000 1.115 199 V CB 1.444 33.189 31.823 -0.131 0.000 0.934 199 V HN 0.828 nan 8.190 nan 0.000 0.485 200 Q N 2.710 122.486 119.800 -0.040 0.000 2.280 200 Q HA 0.276 4.616 4.340 0.001 0.000 0.228 200 Q C 0.421 176.375 176.000 -0.077 0.000 0.857 200 Q CA 0.274 56.072 55.803 -0.008 0.000 0.939 200 Q CB 0.912 29.672 28.738 0.037 0.000 1.114 200 Q HN 0.772 nan 8.270 nan 0.000 0.514 201 K N 0.066 120.407 120.400 -0.098 0.000 2.525 201 K HA 0.501 4.822 4.320 0.001 0.000 0.254 201 K C -1.662 174.879 176.600 -0.099 0.000 0.934 201 K CA -0.365 55.868 56.287 -0.090 0.000 0.802 201 K CB 2.177 34.646 32.500 -0.051 0.000 1.295 201 K HN -0.221 nan 8.250 nan 0.000 0.433 202 V N 3.765 123.624 119.914 -0.091 0.000 2.588 202 V HA 0.469 4.590 4.120 0.001 0.000 0.304 202 V C -0.999 175.078 176.094 -0.028 0.000 1.042 202 V CA -0.656 61.599 62.300 -0.075 0.000 0.877 202 V CB 1.893 33.660 31.823 -0.094 0.000 0.996 202 V HN 0.822 nan 8.190 nan 0.000 0.425 203 Q N 1.360 121.168 119.800 0.014 0.000 2.379 203 Q HA 0.591 4.932 4.340 0.001 0.000 0.278 203 Q C -0.508 175.548 176.000 0.095 0.000 1.068 203 Q CA -0.786 55.037 55.803 0.033 0.000 0.816 203 Q CB 2.871 31.614 28.738 0.009 0.000 1.387 203 Q HN 0.905 nan 8.270 nan 0.000 0.413 204 T N -2.712 111.856 114.554 0.024 0.000 2.874 204 T HA 0.185 4.536 4.350 0.001 0.000 0.281 204 T C 0.853 175.589 174.700 0.061 0.000 0.994 204 T CA -0.623 61.476 62.100 -0.002 0.000 1.015 204 T CB 1.371 70.174 68.868 -0.108 0.000 1.028 204 T HN 0.776 nan 8.240 nan 0.000 0.523 205 E N -0.109 120.141 120.200 0.084 0.000 2.204 205 E HA -0.212 4.139 4.350 0.001 0.000 0.194 205 E C 2.070 178.541 176.600 -0.214 0.000 0.989 205 E CA 0.836 57.380 56.400 0.239 0.000 0.824 205 E CB -0.028 29.953 29.700 0.469 0.000 0.756 205 E HN 0.806 nan 8.360 nan 0.000 0.477 206 Q N 0.477 119.856 119.800 -0.701 0.000 2.061 206 Q HA -0.238 4.102 4.340 0.001 0.000 0.204 206 Q C 1.815 177.603 176.000 -0.352 0.000 0.984 206 Q CA 1.895 57.118 55.803 -0.967 0.000 0.846 206 Q CB 0.060 28.297 28.738 -0.835 0.000 0.902 206 Q HN 0.357 nan 8.270 nan 0.000 0.421 207 E N -0.588 119.474 120.200 -0.229 0.000 2.085 207 E HA -0.183 4.167 4.350 0.001 0.000 0.194 207 E C 2.071 178.584 176.600 -0.145 0.000 0.994 207 E CA 1.502 57.815 56.400 -0.145 0.000 0.801 207 E CB 0.010 29.643 29.700 -0.111 0.000 0.743 207 E HN 0.196 nan 8.360 nan 0.000 0.453 208 V N 1.332 121.142 119.914 -0.173 0.000 2.407 208 V HA -0.275 3.846 4.120 0.001 0.000 0.248 208 V C 2.288 178.305 176.094 -0.128 0.000 1.055 208 V CA 1.808 63.973 62.300 -0.225 0.000 1.049 208 V CB -0.671 30.878 31.823 -0.456 0.000 0.662 208 V HN 0.331 nan 8.190 nan 0.000 0.455 209 A N -0.210 122.582 122.820 -0.045 0.000 1.877 209 A HA -0.243 4.078 4.320 0.001 0.000 0.216 209 A C 2.154 179.723 177.584 -0.025 0.000 1.186 209 A CA 1.866 53.916 52.037 0.022 0.000 0.620 209 A CB -0.496 18.630 19.000 0.210 0.000 0.822 209 A HN 0.614 nan 8.150 nan 0.000 0.443 210 E N -0.247 119.929 120.200 -0.039 0.000 2.153 210 E HA -0.081 4.269 4.350 0.001 0.000 0.194 210 E C 2.123 178.683 176.600 -0.066 0.000 0.988 210 E CA 0.807 57.181 56.400 -0.043 0.000 0.811 210 E CB -0.259 29.417 29.700 -0.041 0.000 0.746 210 E HN 0.627 nan 8.360 nan 0.000 0.466 211 A N 1.108 123.876 122.820 -0.087 0.000 2.066 211 A HA 0.052 4.372 4.320 0.001 0.000 0.218 211 A C 2.186 179.709 177.584 -0.102 0.000 1.157 211 A CA 1.232 53.212 52.037 -0.094 0.000 0.670 211 A CB -0.151 18.781 19.000 -0.113 0.000 0.804 211 A HN 0.245 nan 8.150 nan 0.000 0.453 212 A N -1.651 121.101 122.820 -0.112 0.000 2.275 212 A HA 0.441 4.762 4.320 0.001 0.000 0.212 212 A C 1.594 179.111 177.584 -0.112 0.000 1.201 212 A CA 0.978 52.937 52.037 -0.130 0.000 0.843 212 A CB -0.847 18.050 19.000 -0.172 0.000 0.873 212 A HN 1.789 nan 8.150 nan 0.000 0.492 213 G N -1.019 107.728 108.800 -0.088 0.000 2.160 213 G HA2 -0.243 3.717 3.960 0.001 0.000 0.244 213 G HA3 -0.243 3.717 3.960 0.001 0.000 0.244 213 G C -0.022 174.832 174.900 -0.078 0.000 1.022 213 G CA 0.596 45.648 45.100 -0.080 0.000 0.741 213 G HN 0.432 nan 8.290 nan 0.000 0.508 214 M N -0.407 119.158 119.600 -0.059 0.000 2.528 214 M HA 0.533 5.014 4.480 0.001 0.000 0.321 214 M C 0.860 177.145 176.300 -0.024 0.000 1.153 214 M CA -0.828 54.448 55.300 -0.041 0.000 0.951 214 M CB 1.686 34.290 32.600 0.006 0.000 1.705 214 M HN 0.134 nan 8.290 nan 0.000 0.451 215 R N 0.593 121.016 120.500 -0.127 0.000 2.615 215 R HA 0.329 4.669 4.340 0.001 0.000 0.270 215 R C -1.301 175.098 176.300 0.165 0.000 1.081 215 R CA -0.238 55.783 56.100 -0.131 0.000 1.154 215 R CB 0.693 30.597 30.300 -0.659 0.000 1.063 215 R HN 0.556 nan 8.270 nan 0.000 0.519 216 Y N 1.270 121.659 120.300 0.148 0.000 2.409 216 Y HA 0.431 4.982 4.550 0.001 0.000 0.343 216 Y C -1.581 174.522 175.900 0.340 0.000 0.973 216 Y CA -1.260 56.978 58.100 0.230 0.000 1.064 216 Y CB 1.227 39.773 38.460 0.145 0.000 1.207 216 Y HN 0.474 nan 8.280 nan 0.000 0.452 217 F N 6.442 126.078 119.950 -0.523 0.000 2.585 217 F HA 0.558 5.085 4.527 0.001 0.000 0.319 217 F C -1.395 173.940 175.800 -0.776 0.000 1.165 217 F CA -0.823 56.836 58.000 -0.568 0.000 0.949 217 F CB 1.067 39.637 39.000 -0.717 0.000 1.218 217 F HN 0.525 nan 8.300 nan 0.000 0.453 218 R N 6.082 125.843 120.500 -1.230 0.000 2.346 218 R HA 0.704 5.045 4.340 0.001 0.000 0.311 218 R C -1.697 174.109 176.300 -0.824 0.000 0.983 218 R CA -0.326 55.273 56.100 -0.834 0.000 0.880 218 R CB 0.643 30.698 30.300 -0.408 0.000 1.100 218 R HN 0.693 nan 8.270 nan 0.000 0.453 219 I N 3.757 123.991 120.570 -0.560 0.000 2.439 219 I HA 0.356 4.527 4.170 0.001 0.000 0.283 219 I C -0.284 175.655 176.117 -0.297 0.000 1.023 219 I CA -0.964 60.079 61.300 -0.429 0.000 1.100 219 I CB 2.151 39.860 38.000 -0.485 0.000 1.238 219 I HN 0.769 nan 8.210 nan 0.000 0.445 220 A N 5.926 128.626 122.820 -0.200 0.000 2.906 220 A HA 0.639 4.960 4.320 0.001 0.000 0.289 220 A C 0.521 178.032 177.584 -0.121 0.000 1.675 220 A CA -0.201 51.758 52.037 -0.131 0.000 1.372 220 A CB -0.422 18.524 19.000 -0.089 0.000 1.091 220 A HN 0.722 nan 8.150 nan 0.000 0.579 221 A N 2.302 125.036 122.820 -0.143 0.000 2.290 221 A HA 0.623 4.944 4.320 0.001 0.000 0.310 221 A C 0.619 178.134 177.584 -0.116 0.000 1.202 221 A CA -0.308 51.656 52.037 -0.121 0.000 0.837 221 A CB 0.177 19.116 19.000 -0.101 0.000 1.139 221 A HN 0.554 nan 8.150 nan 0.000 0.509 222 T N 2.244 116.721 114.554 -0.128 0.000 2.870 222 T HA 0.130 4.481 4.350 0.001 0.000 0.300 222 T C 0.203 174.862 174.700 -0.069 0.000 0.989 222 T CA 0.195 62.211 62.100 -0.140 0.000 1.139 222 T CB 0.286 68.983 68.868 -0.285 0.000 0.920 222 T HN 0.713 nan 8.240 nan 0.000 0.537 223 D N 0.904 121.300 120.400 -0.005 0.000 2.423 223 D HA -0.001 4.640 4.640 0.001 0.000 0.238 223 D C 0.913 177.252 176.300 0.065 0.000 1.142 223 D CA 0.502 54.438 54.000 -0.105 0.000 0.884 223 D CB 0.233 40.889 40.800 -0.240 0.000 1.199 223 D HN 0.868 nan 8.370 nan 0.000 0.438 224 H N -1.559 117.581 119.070 0.116 0.000 3.898 224 H HA -0.228 4.329 4.556 0.001 0.000 0.171 224 H C 0.323 175.667 175.328 0.027 0.000 0.920 224 H CA 1.136 57.220 56.048 0.059 0.000 1.238 224 H CB -1.568 28.299 29.762 0.175 0.000 0.997 224 H HN 0.253 nan 8.280 nan 0.000 0.380 225 V N -3.928 116.070 119.914 0.139 0.000 3.113 225 V HA 0.377 4.498 4.120 0.001 0.000 0.316 225 V C 0.169 176.358 176.094 0.158 0.000 1.125 225 V CA -0.959 61.441 62.300 0.167 0.000 1.026 225 V CB 2.072 33.953 31.823 0.095 0.000 1.080 225 V HN 0.359 nan 8.190 nan 0.000 0.444 226 W N 2.651 123.993 121.300 0.071 0.000 2.264 226 W HA 0.353 5.014 4.660 0.001 0.000 0.331 226 W C -2.525 173.967 176.519 -0.045 0.000 1.364 226 W CA -1.320 56.013 57.345 -0.019 0.000 1.253 226 W CB 0.890 30.348 29.460 -0.004 0.000 1.215 226 W HN 0.506 nan 8.180 nan 0.000 0.561 227 P HA -0.047 nan 4.420 nan 0.000 0.265 227 P C 0.037 177.053 177.300 -0.472 0.000 1.193 227 P CA 0.591 63.272 63.100 -0.699 0.000 0.765 227 P CB 0.542 31.708 31.700 -0.891 0.000 0.823 228 T N 1.257 115.729 114.554 -0.136 0.000 2.802 228 T HA 0.116 4.467 4.350 0.001 0.000 0.305 228 T C -1.785 173.013 174.700 0.162 0.000 1.053 228 T CA -1.212 60.918 62.100 0.049 0.000 1.058 228 T CB -0.158 68.731 68.868 0.035 0.000 0.988 228 T HN 0.181 nan 8.240 nan 0.000 0.539 229 P HA -0.026 nan 4.420 nan 0.000 0.218 229 P C 1.295 178.771 177.300 0.293 0.000 1.149 229 P CA 0.913 64.252 63.100 0.398 0.000 0.817 229 P CB 0.047 31.856 31.700 0.182 0.000 0.785 230 E N -0.613 119.687 120.200 0.168 0.000 2.051 230 E HA -0.168 4.182 4.350 0.001 0.000 0.192 230 E C 1.766 178.442 176.600 0.128 0.000 0.991 230 E CA 1.324 57.802 56.400 0.130 0.000 0.799 230 E CB -0.982 28.765 29.700 0.078 0.000 0.748 230 E HN 0.367 nan 8.360 nan 0.000 0.449 231 N N -0.003 118.752 118.700 0.093 0.000 2.069 231 N HA -0.144 4.597 4.740 0.001 0.000 0.191 231 N C 1.763 177.378 175.510 0.176 0.000 1.031 231 N CA 1.099 54.202 53.050 0.089 0.000 0.852 231 N CB -0.120 38.393 38.487 0.044 0.000 1.018 231 N HN 0.099 nan 8.380 nan 0.000 0.423 232 I N 0.824 121.463 120.570 0.114 0.000 2.286 232 I HA -0.188 3.982 4.170 0.001 0.000 0.245 232 I C 1.481 177.719 176.117 0.202 0.000 1.104 232 I CA 0.912 62.242 61.300 0.050 0.000 1.397 232 I CB -0.236 37.534 38.000 -0.382 0.000 1.072 232 I HN 0.066 nan 8.210 nan 0.000 0.417 233 D N 0.752 121.308 120.400 0.259 0.000 2.123 233 D HA -0.219 4.422 4.640 0.001 0.000 0.196 233 D C 2.189 178.620 176.300 0.219 0.000 0.992 233 D CA 1.154 55.298 54.000 0.241 0.000 0.833 233 D CB -0.290 40.643 40.800 0.222 0.000 0.954 233 D HN 0.208 nan 8.370 nan 0.000 0.455 234 R N -0.559 120.079 120.500 0.231 0.000 2.096 234 R HA -0.158 4.182 4.340 0.001 0.000 0.235 234 R C 2.235 178.757 176.300 0.369 0.000 1.127 234 R CA 0.913 57.174 56.100 0.267 0.000 0.968 234 R CB -0.442 29.987 30.300 0.215 0.000 0.861 234 R HN 0.159 nan 8.270 nan 0.000 0.440 235 F N 1.254 121.354 119.950 0.250 0.000 2.113 235 F HA -0.088 4.440 4.527 0.001 0.000 0.297 235 F C 1.760 177.727 175.800 0.279 0.000 1.103 235 F CA 1.330 59.513 58.000 0.306 0.000 1.248 235 F CB -0.296 38.904 39.000 0.334 0.000 0.999 235 F HN -0.031 nan 8.300 nan 0.000 0.475 236 L N -0.204 121.028 121.223 0.015 0.000 2.093 236 L HA -0.164 4.177 4.340 0.001 0.000 0.208 236 L C 2.759 179.588 176.870 -0.068 0.000 1.085 236 L CA 1.074 55.840 54.840 -0.124 0.000 0.755 236 L CB -1.363 40.695 42.059 -0.003 0.000 0.904 236 L HN 0.250 nan 8.230 nan 0.000 0.435 237 A N 0.338 123.179 122.820 0.035 0.000 1.877 237 A HA -0.277 4.044 4.320 0.001 0.000 0.216 237 A C 2.206 179.774 177.584 -0.027 0.000 1.186 237 A CA 1.625 53.686 52.037 0.040 0.000 0.620 237 A CB -0.860 18.207 19.000 0.112 0.000 0.822 237 A HN 0.432 nan 8.150 nan 0.000 0.443 238 F N -1.022 118.786 119.950 -0.235 0.000 2.102 238 F HA -0.228 4.300 4.527 0.001 0.000 0.298 238 F C 2.161 177.666 175.800 -0.491 0.000 1.105 238 F CA 2.119 59.825 58.000 -0.490 0.000 1.239 238 F CB -0.444 38.017 39.000 -0.899 0.000 0.991 238 F HN 0.349 nan 8.300 nan 0.000 0.474 239 Y N 2.546 122.410 120.300 -0.726 0.000 2.165 239 Y HA -0.265 4.286 4.550 0.001 0.000 0.286 239 Y C 2.575 178.142 175.900 -0.554 0.000 1.155 239 Y CA 2.374 59.992 58.100 -0.803 0.000 1.164 239 Y CB -0.505 37.489 38.460 -0.777 0.000 0.978 239 Y HN 0.160 nan 8.280 nan 0.000 0.513 240 R N -0.788 119.513 120.500 -0.331 0.000 2.280 240 R HA -0.044 4.297 4.340 0.001 0.000 0.207 240 R C 1.681 177.783 176.300 -0.330 0.000 1.043 240 R CA 1.451 57.374 56.100 -0.296 0.000 1.006 240 R CB -1.192 29.043 30.300 -0.109 0.000 0.885 240 R HN 0.454 nan 8.270 nan 0.000 0.467 241 T N -1.122 113.197 114.554 -0.392 0.000 3.100 241 T HA 0.207 4.558 4.350 0.001 0.000 0.253 241 T C 0.920 175.389 174.700 -0.386 0.000 1.118 241 T CA -0.220 61.691 62.100 -0.316 0.000 1.058 241 T CB -0.075 68.641 68.868 -0.254 0.000 0.953 241 T HN 0.052 nan 8.240 nan 0.000 0.515 242 L N 3.418 124.287 121.223 -0.591 0.000 2.416 242 L HA 0.335 4.675 4.340 0.001 0.000 0.272 242 L C -1.547 175.128 176.870 -0.326 0.000 1.161 242 L CA -1.967 52.545 54.840 -0.548 0.000 0.845 242 L CB 0.082 41.677 42.059 -0.774 0.000 1.119 242 L HN 0.160 nan 8.230 nan 0.000 0.464 243 P HA -0.011 nan 4.420 nan 0.000 0.272 243 P C -0.009 177.231 177.300 -0.099 0.000 1.240 243 P CA -0.461 62.578 63.100 -0.100 0.000 0.791 243 P CB 0.848 32.533 31.700 -0.025 0.000 0.978 244 Q N 0.665 120.428 119.800 -0.062 0.000 2.096 244 Q HA -0.204 4.137 4.340 0.001 0.000 0.204 244 Q C 0.840 176.862 176.000 0.037 0.000 0.982 244 Q CA 2.087 57.869 55.803 -0.035 0.000 0.850 244 Q CB -0.183 28.549 28.738 -0.010 0.000 0.901 244 Q HN 0.512 nan 8.270 nan 0.000 0.422 245 D N -0.440 120.000 120.400 0.066 0.000 2.325 245 D HA 0.122 4.763 4.640 0.001 0.000 0.234 245 D C -0.250 176.139 176.300 0.147 0.000 1.122 245 D CA 0.186 54.263 54.000 0.128 0.000 0.850 245 D CB -0.240 40.612 40.800 0.088 0.000 0.921 245 D HN 0.258 nan 8.370 nan 0.000 0.513 246 A N 0.582 123.471 122.820 0.115 0.000 2.477 246 A HA 0.267 4.588 4.320 0.001 0.000 0.246 246 A C -0.402 177.325 177.584 0.238 0.000 1.078 246 A CA -0.506 51.639 52.037 0.180 0.000 0.770 246 A CB 0.188 19.221 19.000 0.054 0.000 1.011 246 A HN 0.456 nan 8.150 nan 0.000 0.494 247 W N 4.473 125.873 121.300 0.167 0.000 2.475 247 W HA 0.554 5.214 4.660 0.001 0.000 0.317 247 W C -1.903 174.738 176.519 0.202 0.000 1.046 247 W CA -0.973 56.474 57.345 0.170 0.000 1.215 247 W CB 1.187 30.709 29.460 0.105 0.000 1.335 247 W HN 0.532 nan 8.180 nan 0.000 0.471 248 L N 6.312 127.562 121.223 0.046 0.000 2.287 248 L HA 0.170 4.510 4.340 0.001 0.000 0.287 248 L C -0.501 176.410 176.870 0.069 0.000 1.022 248 L CA -0.858 53.994 54.840 0.020 0.000 0.814 248 L CB 1.265 43.137 42.059 -0.312 0.000 1.217 248 L HN 0.394 nan 8.230 nan 0.000 0.420 249 H N 3.625 122.807 119.070 0.188 0.000 2.685 249 H HA 0.433 4.989 4.556 0.001 0.000 0.286 249 H C -1.003 174.409 175.328 0.140 0.000 1.102 249 H CA -0.397 55.826 56.048 0.291 0.000 1.254 249 H CB 0.358 30.348 29.762 0.381 0.000 1.397 249 H HN 0.245 nan 8.280 nan 0.000 0.473 250 F N 4.035 123.884 119.950 -0.169 0.000 2.375 250 F HA 0.324 4.852 4.527 0.001 0.000 0.333 250 F C 0.433 176.180 175.800 -0.088 0.000 1.104 250 F CA -0.142 57.788 58.000 -0.118 0.000 1.149 250 F CB 0.893 39.822 39.000 -0.117 0.000 1.190 250 F HN 0.750 nan 8.300 nan 0.000 0.533 251 H N -0.333 118.837 119.070 0.167 0.000 3.068 251 H HA 0.615 5.172 4.556 0.001 0.000 0.342 251 H C -0.983 174.380 175.328 0.059 0.000 1.284 251 H CA -1.625 54.518 56.048 0.159 0.000 1.181 251 H CB 0.768 30.741 29.762 0.351 0.000 1.898 251 H HN 0.774 nan 8.280 nan 0.000 0.540 252 C N 1.515 120.870 119.300 0.092 0.000 4.212 252 C HA 0.621 5.082 4.460 0.001 0.000 0.235 252 C C 1.512 176.537 174.990 0.059 0.000 3.607 252 C CA 0.346 59.345 59.018 -0.032 0.000 1.820 252 C CB 0.881 28.580 27.740 -0.068 0.000 4.340 252 C HN 1.012 nan 8.230 nan 0.000 0.498 253 E N 1.119 121.306 120.200 -0.022 0.000 2.057 253 E HA 0.236 4.587 4.350 0.001 0.000 0.190 253 E C 1.929 178.539 176.600 0.015 0.000 0.969 253 E CA 1.738 58.121 56.400 -0.029 0.000 0.812 253 E CB -0.469 29.204 29.700 -0.045 0.000 0.777 253 E HN 0.745 nan 8.360 nan 0.000 0.455 254 A N -0.659 122.180 122.820 0.032 0.000 2.044 254 A HA 0.415 4.735 4.320 0.001 0.000 0.213 254 A C 1.784 179.430 177.584 0.103 0.000 1.169 254 A CA 0.881 52.957 52.037 0.065 0.000 0.724 254 A CB -0.347 18.694 19.000 0.067 0.000 0.840 254 A HN 0.606 nan 8.150 nan 0.000 0.463 255 G N -1.771 107.093 108.800 0.108 0.000 2.132 255 G HA2 -0.207 3.753 3.960 0.001 0.000 0.234 255 G HA3 -0.207 3.753 3.960 0.001 0.000 0.234 255 G C 0.641 175.619 174.900 0.131 0.000 0.989 255 G CA 0.533 45.721 45.100 0.146 0.000 0.676 255 G HN 0.711 nan 8.290 nan 0.000 0.522 256 V N -0.020 119.957 119.914 0.106 0.000 3.204 256 V HA 0.455 4.576 4.120 0.001 0.000 0.218 256 V C 2.879 179.014 176.094 0.068 0.000 1.159 256 V CA 2.036 64.410 62.300 0.125 0.000 1.282 256 V CB -1.097 30.813 31.823 0.146 0.000 1.225 256 V HN 0.521 nan 8.190 nan 0.000 0.509 257 G N 0.277 109.057 108.800 -0.033 0.000 2.604 257 G HA2 -0.221 3.739 3.960 0.001 0.000 0.216 257 G HA3 -0.221 3.739 3.960 0.001 0.000 0.216 257 G C 1.658 176.585 174.900 0.044 0.000 1.265 257 G CA 1.081 46.125 45.100 -0.094 0.000 0.804 257 G HN 0.377 nan 8.290 nan 0.000 0.579 258 R N -0.407 120.089 120.500 -0.007 0.000 2.073 258 R HA -0.017 4.324 4.340 0.001 0.000 0.234 258 R C 2.957 179.270 176.300 0.022 0.000 1.134 258 R CA 1.670 57.764 56.100 -0.009 0.000 0.952 258 R CB -0.790 29.486 30.300 -0.040 0.000 0.850 258 R HN 0.319 nan 8.270 nan 0.000 0.433 259 T N 0.260 114.823 114.554 0.014 0.000 2.665 259 T HA -0.165 4.186 4.350 0.001 0.000 0.268 259 T C 1.809 176.472 174.700 -0.061 0.000 1.035 259 T CA 2.068 64.169 62.100 0.002 0.000 1.151 259 T CB -0.346 68.567 68.868 0.075 0.000 0.862 259 T HN 0.351 nan 8.240 nan 0.000 0.438 260 T N 1.718 116.306 114.554 0.056 0.000 2.904 260 T HA 0.109 4.459 4.350 0.001 0.000 0.267 260 T C 2.405 177.112 174.700 0.011 0.000 1.059 260 T CA 0.888 63.056 62.100 0.112 0.000 1.137 260 T CB -0.476 68.577 68.868 0.309 0.000 0.879 260 T HN 0.425 nan 8.240 nan 0.000 0.467 261 A N 1.133 123.903 122.820 -0.084 0.000 1.883 261 A HA -0.032 4.288 4.320 0.001 0.000 0.217 261 A C 1.911 178.998 177.584 -0.829 0.000 1.186 261 A CA 1.399 53.070 52.037 -0.609 0.000 0.624 261 A CB -0.981 17.542 19.000 -0.795 0.000 0.822 261 A HN 0.486 nan 8.150 nan 0.000 0.444 262 F N -0.779 118.700 119.950 -0.785 0.000 2.367 262 F HA 0.017 4.545 4.527 0.001 0.000 0.298 262 F C 2.471 177.557 175.800 -1.191 0.000 1.094 262 F CA 1.106 58.417 58.000 -1.148 0.000 1.409 262 F CB -0.317 37.844 39.000 -1.397 0.000 1.064 262 F HN 0.102 nan 8.300 nan 0.000 0.528 263 M N -0.823 118.301 119.600 -0.794 0.000 2.132 263 M HA -0.186 4.294 4.480 0.001 0.000 0.263 263 M C 2.199 178.348 176.300 -0.252 0.000 1.065 263 M CA 1.218 56.221 55.300 -0.496 0.000 1.122 263 M CB -0.531 31.936 32.600 -0.222 0.000 1.365 263 M HN -0.034 nan 8.290 nan 0.000 0.411 264 V N 0.532 120.307 119.914 -0.232 0.000 2.295 264 V HA -0.300 3.820 4.120 0.001 0.000 0.246 264 V C 2.363 178.385 176.094 -0.121 0.000 1.049 264 V CA 1.842 64.066 62.300 -0.127 0.000 1.024 264 V CB -0.510 31.244 31.823 -0.114 0.000 0.648 264 V HN 0.497 nan 8.190 nan 0.000 0.447 265 M N -0.509 118.907 119.600 -0.307 0.000 2.080 265 M HA -0.201 4.280 4.480 0.001 0.000 0.260 265 M C 2.256 178.558 176.300 0.004 0.000 1.068 265 M CA 2.345 57.503 55.300 -0.236 0.000 1.109 265 M CB -0.796 31.332 32.600 -0.788 0.000 1.342 265 M HN 0.391 nan 8.290 nan 0.000 0.405 266 T N -0.289 114.248 114.554 -0.029 0.000 2.746 266 T HA -0.175 4.176 4.350 0.001 0.000 0.267 266 T C 1.465 176.189 174.700 0.041 0.000 1.039 266 T CA 1.559 63.709 62.100 0.083 0.000 1.142 266 T CB -0.414 68.618 68.868 0.274 0.000 0.866 266 T HN 0.360 nan 8.240 nan 0.000 0.444 267 D N 0.924 121.343 120.400 0.032 0.000 2.117 267 D HA -0.041 4.600 4.640 0.001 0.000 0.197 267 D C 2.098 178.435 176.300 0.062 0.000 0.987 267 D CA 1.089 55.115 54.000 0.043 0.000 0.829 267 D CB -0.202 40.620 40.800 0.036 0.000 0.961 267 D HN 0.361 nan 8.370 nan 0.000 0.460 268 M N -0.479 119.175 119.600 0.090 0.000 2.175 268 M HA -0.105 4.375 4.480 0.001 0.000 0.264 268 M C 2.386 178.714 176.300 0.047 0.000 1.063 268 M CA 0.852 56.226 55.300 0.123 0.000 1.119 268 M CB -0.099 32.633 32.600 0.219 0.000 1.377 268 M HN 0.029 nan 8.290 nan 0.000 0.415 269 L N -0.247 120.978 121.223 0.003 0.000 2.056 269 L HA -0.179 4.162 4.340 0.001 0.000 0.207 269 L C 2.539 179.413 176.870 0.006 0.000 1.078 269 L CA 1.303 56.091 54.840 -0.087 0.000 0.749 269 L CB -0.440 41.364 42.059 -0.424 0.000 0.901 269 L HN 0.250 nan 8.230 nan 0.000 0.433 270 K N -0.405 120.021 120.400 0.043 0.000 2.186 270 K HA 0.016 4.337 4.320 0.001 0.000 0.202 270 K C 0.240 176.875 176.600 0.058 0.000 1.052 270 K CA 0.629 56.983 56.287 0.111 0.000 0.965 270 K CB 0.402 32.987 32.500 0.141 0.000 0.746 270 K HN 0.235 nan 8.250 nan 0.000 0.457 271 N N 1.374 120.101 118.700 0.046 0.000 2.757 271 N HA 0.116 4.856 4.740 0.001 0.000 0.296 271 N C -2.394 173.145 175.510 0.048 0.000 1.874 271 N CA -0.955 52.118 53.050 0.038 0.000 0.885 271 N CB 1.551 40.059 38.487 0.036 0.000 1.242 271 N HN 0.148 nan 8.380 nan 0.000 0.488 272 P HA -0.027 nan 4.420 nan 0.000 0.228 272 P C 0.959 178.271 177.300 0.022 0.000 1.151 272 P CA 0.873 63.974 63.100 0.002 0.000 0.770 272 P CB 0.531 32.201 31.700 -0.050 0.000 0.786 273 S N -0.742 114.977 115.700 0.032 0.000 2.478 273 S HA 0.052 4.523 4.470 0.001 0.000 0.222 273 S C 1.035 175.676 174.600 0.067 0.000 1.008 273 S CA -0.051 58.171 58.200 0.037 0.000 0.928 273 S CB -0.252 62.960 63.200 0.021 0.000 0.781 273 S HN -0.017 nan 8.310 nan 0.000 0.518 274 V N 3.594 123.557 119.914 0.081 0.000 2.715 274 V HA 0.173 4.293 4.120 0.001 0.000 0.299 274 V C 0.699 176.863 176.094 0.117 0.000 1.054 274 V CA -0.643 61.709 62.300 0.086 0.000 1.077 274 V CB 1.012 32.882 31.823 0.077 0.000 0.972 274 V HN 0.496 nan 8.190 nan 0.000 0.484 275 S N 4.580 120.325 115.700 0.076 0.000 2.584 275 S HA 0.158 4.628 4.470 0.001 0.000 0.270 275 S C 0.911 175.464 174.600 -0.078 0.000 1.346 275 S CA -0.390 57.826 58.200 0.025 0.000 1.018 275 S CB 0.796 64.002 63.200 0.010 0.000 0.899 275 S HN 0.642 nan 8.310 nan 0.000 0.542 276 L N 1.754 122.764 121.223 -0.356 0.000 2.042 276 L HA -0.085 4.255 4.340 0.001 0.000 0.210 276 L C 2.513 179.290 176.870 -0.154 0.000 1.076 276 L CA 2.190 56.737 54.840 -0.489 0.000 0.749 276 L CB -0.972 40.593 42.059 -0.824 0.000 0.893 276 L HN 0.984 nan 8.230 nan 0.000 0.432 277 K N -0.873 119.473 120.400 -0.090 0.000 2.063 277 K HA -0.215 4.106 4.320 0.001 0.000 0.208 277 K C 1.739 178.432 176.600 0.154 0.000 1.048 277 K CA 1.899 58.205 56.287 0.030 0.000 0.928 277 K CB -0.188 32.245 32.500 -0.112 0.000 0.713 277 K HN 0.393 nan 8.250 nan 0.000 0.442 278 D N 0.793 121.261 120.400 0.112 0.000 2.117 278 D HA -0.132 4.509 4.640 0.001 0.000 0.198 278 D C 1.972 178.381 176.300 0.182 0.000 0.982 278 D CA 0.824 54.937 54.000 0.188 0.000 0.828 278 D CB -0.063 40.818 40.800 0.135 0.000 0.967 278 D HN 0.194 nan 8.370 nan 0.000 0.464 279 I N 0.902 121.539 120.570 0.112 0.000 2.127 279 I HA -0.229 3.941 4.170 0.001 0.000 0.241 279 I C 2.523 178.710 176.117 0.118 0.000 1.075 279 I CA 0.924 62.282 61.300 0.097 0.000 1.334 279 I CB -0.939 37.100 38.000 0.065 0.000 1.040 279 I HN 0.077 nan 8.210 nan 0.000 0.405 280 L N -0.983 120.306 121.223 0.111 0.000 2.046 280 L HA -0.254 4.087 4.340 0.001 0.000 0.208 280 L C 2.728 179.738 176.870 0.233 0.000 1.077 280 L CA 1.608 56.491 54.840 0.071 0.000 0.747 280 L CB -0.916 41.089 42.059 -0.091 0.000 0.896 280 L HN 0.146 nan 8.230 nan 0.000 0.432 281 Y N 0.780 121.213 120.300 0.222 0.000 2.114 281 Y HA -0.257 4.294 4.550 0.001 0.000 0.284 281 Y C 2.981 178.987 175.900 0.177 0.000 1.143 281 Y CA 1.808 60.059 58.100 0.251 0.000 1.135 281 Y CB -0.159 38.452 38.460 0.252 0.000 0.980 281 Y HN 0.165 nan 8.280 nan 0.000 0.499 282 R N -0.199 120.477 120.500 0.293 0.000 2.092 282 R HA -0.153 4.188 4.340 0.001 0.000 0.231 282 R C 1.669 178.035 176.300 0.110 0.000 1.119 282 R CA 1.409 57.610 56.100 0.167 0.000 0.970 282 R CB -0.546 29.829 30.300 0.126 0.000 0.864 282 R HN 0.284 nan 8.270 nan 0.000 0.440 283 Q N 0.368 120.237 119.800 0.116 0.000 2.230 283 Q HA -0.143 4.198 4.340 0.001 0.000 0.202 283 Q C 1.971 178.025 176.000 0.089 0.000 0.963 283 Q CA 1.420 57.275 55.803 0.086 0.000 0.866 283 Q CB -0.372 28.415 28.738 0.082 0.000 0.931 283 Q HN 0.672 nan 8.270 nan 0.000 0.452 284 H N 0.812 119.883 119.070 0.002 0.000 2.343 284 H HA 0.007 4.563 4.556 0.001 0.000 0.303 284 H C 1.082 176.390 175.328 -0.034 0.000 1.068 284 H CA 0.989 56.995 56.048 -0.069 0.000 1.359 284 H CB 0.512 30.168 29.762 -0.177 0.000 1.402 284 H HN 0.264 nan 8.280 nan 0.000 0.515 285 E N 0.797 120.865 120.200 -0.220 0.000 2.338 285 E HA -0.081 4.270 4.350 0.001 0.000 0.197 285 E C 2.106 178.628 176.600 -0.131 0.000 1.007 285 E CA 0.864 57.123 56.400 -0.233 0.000 0.849 285 E CB 0.036 29.712 29.700 -0.040 0.000 0.774 285 E HN 0.696 nan 8.360 nan 0.000 0.506 286 I N -3.999 116.532 120.570 -0.066 0.000 3.684 286 I HA 0.296 4.467 4.170 0.001 0.000 0.304 286 I C 1.223 177.318 176.117 -0.036 0.000 1.278 286 I CA 0.562 61.844 61.300 -0.029 0.000 1.272 286 I CB 0.371 38.375 38.000 0.007 0.000 1.029 286 I HN 0.052 nan 8.210 nan 0.000 0.458 287 G N 0.687 109.441 108.800 -0.077 0.000 2.198 287 G HA2 -0.087 3.873 3.960 0.001 0.000 0.156 287 G HA3 -0.087 3.873 3.960 0.001 0.000 0.156 287 G C 0.345 175.266 174.900 0.035 0.000 1.012 287 G CA -0.398 44.684 45.100 -0.031 0.000 0.692 287 G HN 0.746 nan 8.290 nan 0.000 0.492 288 G N -0.661 108.170 108.800 0.052 0.000 2.568 288 G HA2 0.641 4.602 3.960 0.001 0.000 0.293 288 G HA3 0.641 4.602 3.960 0.001 0.000 0.293 288 G C -0.198 174.847 174.900 0.241 0.000 1.347 288 G CA -0.871 44.316 45.100 0.146 0.000 1.039 288 G HN 0.544 nan 8.290 nan 0.000 0.523 289 F N -0.646 119.325 119.950 0.036 0.000 2.450 289 F HA 0.430 4.957 4.527 0.001 0.000 0.339 289 F C -0.155 175.412 175.800 -0.388 0.000 1.146 289 F CA -0.643 57.275 58.000 -0.137 0.000 1.267 289 F CB 0.835 39.661 39.000 -0.291 0.000 1.178 289 F HN 0.370 nan 8.300 nan 0.000 0.585 290 Y N 5.379 124.526 120.300 -1.922 0.000 2.404 290 Y HA 0.199 4.750 4.550 0.001 0.000 0.344 290 Y C -0.603 174.536 175.900 -1.267 0.000 0.970 290 Y CA -0.511 56.526 58.100 -1.772 0.000 1.180 290 Y CB 0.216 36.945 38.460 -2.886 0.000 1.138 290 Y HN 0.670 nan 8.280 nan 0.000 0.510 291 Y N 4.447 124.198 120.300 -0.916 0.000 2.495 291 Y HA 0.263 4.814 4.550 0.001 0.000 0.293 291 Y C 1.200 176.758 175.900 -0.570 0.000 1.186 291 Y CA -0.114 57.745 58.100 -0.402 0.000 1.266 291 Y CB 0.183 38.585 38.460 -0.098 0.000 1.101 291 Y HN 0.738 nan 8.280 nan 0.000 0.517 292 G N -0.376 107.707 108.800 -1.195 0.000 2.613 292 G HA2 0.262 4.223 3.960 0.001 0.000 0.303 292 G HA3 0.262 4.223 3.960 0.001 0.000 0.303 292 G C -1.110 173.823 174.900 0.056 0.000 1.312 292 G CA -0.580 44.191 45.100 -0.548 0.000 1.036 292 G HN 0.070 nan 8.290 nan 0.000 0.513 293 E N -0.843 119.477 120.200 0.199 0.000 2.392 293 E HA 0.444 4.795 4.350 0.001 0.000 0.264 293 E C -0.631 176.227 176.600 0.431 0.000 1.024 293 E CA -0.016 56.527 56.400 0.239 0.000 0.903 293 E CB 0.224 29.999 29.700 0.126 0.000 0.963 293 E HN 0.428 nan 8.360 nan 0.000 0.432 294 F N 1.674 121.703 119.950 0.132 0.000 2.744 294 F HA 0.485 5.013 4.527 0.001 0.000 0.311 294 F C -2.779 173.045 175.800 0.040 0.000 1.144 294 F CA -2.031 56.040 58.000 0.118 0.000 0.938 294 F CB 0.955 40.099 39.000 0.240 0.000 1.292 294 F HN 0.245 nan 8.300 nan 0.000 0.444 295 P HA 0.241 nan 4.420 nan 0.000 0.268 295 P C -0.342 176.783 177.300 -0.291 0.000 1.282 295 P CA 0.407 63.387 63.100 -0.200 0.000 0.880 295 P CB 0.460 32.037 31.700 -0.205 0.000 0.971 296 I N 3.825 124.063 120.570 -0.554 0.000 2.517 296 I HA 0.105 4.276 4.170 0.001 0.000 0.285 296 I C 1.111 177.127 176.117 -0.168 0.000 1.106 296 I CA 0.394 61.404 61.300 -0.483 0.000 1.402 296 I CB 0.209 37.943 38.000 -0.443 0.000 1.399 296 I HN 0.244 nan 8.210 nan 0.000 0.535 297 K N 6.122 126.479 120.400 -0.070 0.000 2.613 297 K HA 0.432 4.753 4.320 0.001 0.000 0.248 297 K C -0.743 175.845 176.600 -0.021 0.000 0.959 297 K CA -0.487 55.777 56.287 -0.037 0.000 0.855 297 K CB 1.454 33.941 32.500 -0.021 0.000 1.143 297 K HN 0.741 nan 8.250 nan 0.000 0.437 298 T N 0.314 114.863 114.554 -0.010 0.000 2.942 298 T HA 0.451 4.802 4.350 0.001 0.000 0.289 298 T C -0.243 174.455 174.700 -0.004 0.000 1.044 298 T CA -0.975 61.123 62.100 -0.002 0.000 1.023 298 T CB 1.355 70.223 68.868 -0.001 0.000 1.123 298 T HN 0.438 nan 8.240 nan 0.000 0.512 299 K N 1.347 121.745 120.400 -0.004 0.000 2.355 299 K HA 0.112 4.432 4.320 0.001 0.000 0.270 299 K C 0.558 177.170 176.600 0.020 0.000 1.003 299 K CA -0.599 55.693 56.287 0.008 0.000 0.957 299 K CB 0.427 32.933 32.500 0.010 0.000 0.939 299 K HN 0.563 nan 8.250 nan 0.000 0.482 300 D N 2.374 122.793 120.400 0.032 0.000 2.157 300 D HA -0.242 4.398 4.640 0.001 0.000 0.191 300 D C 1.571 177.914 176.300 0.072 0.000 1.004 300 D CA 1.836 55.864 54.000 0.046 0.000 0.854 300 D CB -0.009 40.819 40.800 0.048 0.000 0.936 300 D HN 0.597 nan 8.370 nan 0.000 0.446 301 K N 0.056 120.508 120.400 0.086 0.000 2.442 301 K HA -0.088 4.233 4.320 0.001 0.000 0.198 301 K C 0.274 176.969 176.600 0.157 0.000 1.042 301 K CA 1.170 57.536 56.287 0.132 0.000 0.958 301 K CB 0.165 32.754 32.500 0.148 0.000 0.766 301 K HN -0.037 nan 8.250 nan 0.000 0.474 302 D N 0.715 121.146 120.400 0.052 0.000 2.462 302 D HA 0.014 4.654 4.640 0.001 0.000 0.221 302 D C 0.955 177.115 176.300 -0.233 0.000 1.173 302 D CA 0.128 54.054 54.000 -0.124 0.000 0.831 302 D CB 0.844 41.556 40.800 -0.147 0.000 1.001 302 D HN 0.295 nan 8.370 nan 0.000 0.499 303 S N 0.117 115.804 115.700 -0.021 0.000 2.440 303 S HA -0.161 4.310 4.470 0.001 0.000 0.238 303 S C 1.921 176.550 174.600 0.047 0.000 1.010 303 S CA 0.254 58.463 58.200 0.014 0.000 0.972 303 S CB -0.766 62.477 63.200 0.072 0.000 0.774 303 S HN 0.620 nan 8.310 nan 0.000 0.501 304 W N 2.150 123.501 121.300 0.085 0.000 2.525 304 W HA 0.111 4.772 4.660 0.001 0.000 0.259 304 W C 1.083 177.736 176.519 0.223 0.000 1.253 304 W CA 0.590 58.014 57.345 0.131 0.000 1.262 304 W CB -0.580 28.939 29.460 0.097 0.000 1.122 304 W HN 0.308 nan 8.180 nan 0.000 0.607 305 K N 0.711 120.725 120.400 -0.643 0.000 2.228 305 K HA -0.047 4.274 4.320 0.001 0.000 0.202 305 K C 2.133 178.706 176.600 -0.045 0.000 1.051 305 K CA 1.689 57.607 56.287 -0.615 0.000 0.960 305 K CB -0.357 31.619 32.500 -0.874 0.000 0.743 305 K HN -0.037 nan 8.250 nan 0.000 0.458 306 T N 2.535 117.132 114.554 0.071 0.000 2.597 306 T HA -0.253 4.097 4.350 0.001 0.000 0.267 306 T C 1.808 176.594 174.700 0.145 0.000 1.053 306 T CA 2.248 64.447 62.100 0.165 0.000 1.165 306 T CB -0.274 68.639 68.868 0.076 0.000 0.863 306 T HN 0.449 nan 8.240 nan 0.000 0.427 307 K N 0.315 120.745 120.400 0.050 0.000 2.283 307 K HA -0.090 4.231 4.320 0.001 0.000 0.202 307 K C 1.858 178.466 176.600 0.013 0.000 1.048 307 K CA 1.407 57.689 56.287 -0.008 0.000 0.948 307 K CB -0.512 31.897 32.500 -0.152 0.000 0.742 307 K HN 0.411 nan 8.250 nan 0.000 0.458 308 Y N 0.056 120.465 120.300 0.180 0.000 2.314 308 Y HA -0.087 4.464 4.550 0.001 0.000 0.293 308 Y C 1.809 177.770 175.900 0.102 0.000 1.129 308 Y CA 1.000 59.193 58.100 0.155 0.000 1.201 308 Y CB -0.198 38.324 38.460 0.104 0.000 0.999 308 Y HN 0.000 nan 8.280 nan 0.000 0.541 309 Y N -0.264 120.205 120.300 0.280 0.000 2.200 309 Y HA -0.200 4.351 4.550 0.001 0.000 0.290 309 Y C 2.450 178.470 175.900 0.199 0.000 1.137 309 Y CA 0.926 59.183 58.100 0.261 0.000 1.163 309 Y CB -0.139 38.455 38.460 0.223 0.000 0.988 309 Y HN -0.081 nan 8.280 nan 0.000 0.518 310 R N 0.169 120.834 120.500 0.276 0.000 2.091 310 R HA -0.227 4.113 4.340 0.001 0.000 0.238 310 R C 2.147 178.515 176.300 0.114 0.000 1.136 310 R CA 1.792 57.980 56.100 0.147 0.000 0.959 310 R CB -0.450 29.908 30.300 0.097 0.000 0.856 310 R HN 0.460 nan 8.270 nan 0.000 0.437 311 E N 1.436 121.705 120.200 0.115 0.000 2.085 311 E HA -0.217 4.133 4.350 0.001 0.000 0.194 311 E C 1.704 178.276 176.600 -0.046 0.000 0.994 311 E CA 1.393 57.778 56.400 -0.025 0.000 0.801 311 E CB 0.136 29.796 29.700 -0.067 0.000 0.743 311 E HN 0.218 nan 8.360 nan 0.000 0.453 312 K N 0.195 120.681 120.400 0.144 0.000 2.063 312 K HA -0.145 4.176 4.320 0.001 0.000 0.208 312 K C 2.192 178.814 176.600 0.037 0.000 1.048 312 K CA 1.589 57.985 56.287 0.183 0.000 0.928 312 K CB -0.161 32.688 32.500 0.580 0.000 0.713 312 K HN 0.240 nan 8.250 nan 0.000 0.442 313 I N 0.356 121.018 120.570 0.152 0.000 2.226 313 I HA -0.282 3.889 4.170 0.001 0.000 0.245 313 I C 2.154 178.246 176.117 -0.040 0.000 1.100 313 I CA 1.088 62.448 61.300 0.100 0.000 1.374 313 I CB -0.203 37.872 38.000 0.125 0.000 1.057 313 I HN -0.040 nan 8.210 nan 0.000 0.413 314 V N 0.263 120.128 119.914 -0.082 0.000 2.453 314 V HA -0.230 3.891 4.120 0.001 0.000 0.247 314 V C 2.433 178.407 176.094 -0.199 0.000 1.048 314 V CA 1.314 63.552 62.300 -0.103 0.000 1.049 314 V CB -0.341 31.430 31.823 -0.086 0.000 0.672 314 V HN 0.351 nan 8.190 nan 0.000 0.457 315 M N -1.049 118.280 119.600 -0.452 0.000 2.200 315 M HA -0.043 4.438 4.480 0.001 0.000 0.265 315 M C 2.199 178.086 176.300 -0.688 0.000 1.066 315 M CA 1.531 56.377 55.300 -0.755 0.000 1.127 315 M CB -0.902 30.606 32.600 -1.819 0.000 1.379 315 M HN 0.211 nan 8.290 nan 0.000 0.420 316 I N 0.604 120.777 120.570 -0.661 0.000 2.208 316 I HA -0.280 3.890 4.170 0.001 0.000 0.245 316 I C 2.090 178.198 176.117 -0.014 0.000 1.097 316 I CA 1.603 62.725 61.300 -0.297 0.000 1.363 316 I CB -0.967 36.932 38.000 -0.169 0.000 1.051 316 I HN 0.410 nan 8.210 nan 0.000 0.413 317 E N -0.074 120.119 120.200 -0.012 0.000 2.106 317 E HA -0.272 4.078 4.350 0.001 0.000 0.192 317 E C 2.104 178.827 176.600 0.205 0.000 0.984 317 E CA 0.858 57.314 56.400 0.093 0.000 0.806 317 E CB -0.128 29.604 29.700 0.054 0.000 0.750 317 E HN 0.345 nan 8.360 nan 0.000 0.458 318 Q N 0.302 120.221 119.800 0.197 0.000 2.119 318 Q HA -0.148 4.193 4.340 0.001 0.000 0.201 318 Q C 1.698 178.009 176.000 0.519 0.000 0.972 318 Q CA 1.188 57.223 55.803 0.388 0.000 0.847 318 Q CB -0.285 28.687 28.738 0.389 0.000 0.903 318 Q HN 0.290 nan 8.270 nan 0.000 0.433 319 F N -0.691 119.411 119.950 0.253 0.000 2.186 319 F HA -0.179 4.349 4.527 0.001 0.000 0.299 319 F C 1.918 177.773 175.800 0.091 0.000 1.090 319 F CA 1.367 59.401 58.000 0.058 0.000 1.307 319 F CB -0.484 38.374 39.000 -0.237 0.000 1.019 319 F HN 0.247 nan 8.300 nan 0.000 0.489 320 Y N 0.887 121.180 120.300 -0.011 0.000 2.181 320 Y HA -0.226 4.324 4.550 0.001 0.000 0.288 320 Y C 2.654 178.463 175.900 -0.152 0.000 1.146 320 Y CA 1.907 59.951 58.100 -0.093 0.000 1.164 320 Y CB -0.361 38.097 38.460 -0.003 0.000 0.982 320 Y HN -0.085 nan 8.280 nan 0.000 0.515 321 R N -1.082 119.402 120.500 -0.026 0.000 2.083 321 R HA -0.252 4.089 4.340 0.001 0.000 0.237 321 R C 2.171 178.197 176.300 -0.456 0.000 1.137 321 R CA 1.905 57.941 56.100 -0.107 0.000 0.951 321 R CB -0.945 29.501 30.300 0.243 0.000 0.851 321 R HN 0.506 nan 8.270 nan 0.000 0.434 322 Y N 1.359 121.167 120.300 -0.820 0.000 2.128 322 Y HA -0.269 4.282 4.550 0.001 0.000 0.284 322 Y C 2.097 177.500 175.900 -0.828 0.000 1.154 322 Y CA 1.504 58.809 58.100 -1.326 0.000 1.149 322 Y CB -0.454 37.437 38.460 -0.948 0.000 0.976 322 Y HN -0.225 nan 8.280 nan 0.000 0.505 323 V N 0.754 120.155 119.914 -0.855 0.000 2.295 323 V HA -0.327 3.793 4.120 0.001 0.000 0.246 323 V C 2.436 178.140 176.094 -0.649 0.000 1.049 323 V CA 2.226 64.117 62.300 -0.682 0.000 1.024 323 V CB -0.724 30.781 31.823 -0.531 0.000 0.648 323 V HN 0.433 nan 8.190 nan 0.000 0.447 324 Q N -0.152 119.248 119.800 -0.667 0.000 2.124 324 Q HA -0.201 4.140 4.340 0.001 0.000 0.202 324 Q C 2.137 177.871 176.000 -0.444 0.000 0.977 324 Q CA 1.529 57.013 55.803 -0.531 0.000 0.850 324 Q CB -0.288 28.122 28.738 -0.547 0.000 0.901 324 Q HN 0.714 nan 8.270 nan 0.000 0.429 325 E N -0.121 119.785 120.200 -0.490 0.000 2.371 325 E HA 0.011 4.362 4.350 0.001 0.000 0.194 325 E C 1.015 177.332 176.600 -0.472 0.000 1.012 325 E CA 0.140 56.316 56.400 -0.372 0.000 0.860 325 E CB 0.265 29.831 29.700 -0.222 0.000 0.811 325 E HN 0.336 nan 8.360 nan 0.000 0.502 326 N N 0.430 118.678 118.700 -0.752 0.000 2.159 326 N HA 0.024 4.765 4.740 0.001 0.000 0.217 326 N C 1.445 176.294 175.510 -1.101 0.000 1.223 326 N CA -0.048 52.508 53.050 -0.824 0.000 0.896 326 N CB 0.570 38.442 38.487 -1.025 0.000 1.064 326 N HN 0.159 nan 8.380 nan 0.000 0.518 327 R N 1.333 121.223 120.500 -1.016 0.000 2.073 327 R HA 0.075 4.416 4.340 0.001 0.000 0.234 327 R C 2.047 178.007 176.300 -0.567 0.000 1.134 327 R CA 1.433 56.956 56.100 -0.962 0.000 0.952 327 R CB -0.639 29.384 30.300 -0.463 0.000 0.850 327 R HN -0.058 nan 8.270 nan 0.000 0.433 328 A N 2.540 125.125 122.820 -0.392 0.000 1.927 328 A HA -0.235 4.086 4.320 0.001 0.000 0.220 328 A C 1.601 179.058 177.584 -0.212 0.000 1.185 328 A CA 2.024 53.915 52.037 -0.243 0.000 0.639 328 A CB -0.636 18.250 19.000 -0.189 0.000 0.820 328 A HN 0.722 nan 8.150 nan 0.000 0.451 329 D N -2.546 117.704 120.400 -0.251 0.000 2.342 329 D HA 0.326 4.967 4.640 0.001 0.000 0.221 329 D C 0.973 177.186 176.300 -0.145 0.000 1.101 329 D CA 0.691 54.595 54.000 -0.161 0.000 0.837 329 D CB -0.630 40.099 40.800 -0.117 0.000 0.938 329 D HN 0.895 nan 8.370 nan 0.000 0.508 330 G N 0.372 109.038 108.800 -0.223 0.000 2.160 330 G HA2 -0.345 3.616 3.960 0.001 0.000 0.244 330 G HA3 -0.345 3.616 3.960 0.001 0.000 0.244 330 G C 0.042 174.985 174.900 0.072 0.000 1.022 330 G CA -0.141 44.921 45.100 -0.064 0.000 0.741 330 G HN 0.276 nan 8.290 nan 0.000 0.508 331 Y N -2.100 118.162 120.300 -0.062 0.000 3.125 331 Y HA -0.269 4.281 4.550 0.001 0.000 0.200 331 Y C 1.923 177.855 175.900 0.053 0.000 1.373 331 Y CA 1.024 59.114 58.100 -0.017 0.000 1.180 331 Y CB -2.031 36.449 38.460 0.034 0.000 1.381 331 Y HN 0.511 nan 8.280 nan 0.000 0.501 332 Q N -0.832 119.028 119.800 0.101 0.000 2.170 332 Q HA -0.053 4.288 4.340 0.001 0.000 0.203 332 Q C 0.702 176.795 176.000 0.155 0.000 0.976 332 Q CA 1.612 57.479 55.803 0.107 0.000 0.858 332 Q CB 0.122 28.896 28.738 0.060 0.000 0.907 332 Q HN 0.525 nan 8.270 nan 0.000 0.433 333 T N 3.510 118.187 114.554 0.204 0.000 2.779 333 T HA 0.348 4.698 4.350 0.001 0.000 0.280 333 T C -2.393 172.541 174.700 0.390 0.000 0.987 333 T CA -1.377 60.881 62.100 0.262 0.000 0.966 333 T CB 2.294 71.326 68.868 0.273 0.000 0.933 333 T HN 0.038 nan 8.240 nan 0.000 0.442 334 P HA 0.026 nan 4.420 nan 0.000 0.274 334 P C 0.924 178.361 177.300 0.229 0.000 1.246 334 P CA -0.740 62.547 63.100 0.312 0.000 0.795 334 P CB 1.101 32.934 31.700 0.222 0.000 1.006 335 W N 2.483 123.638 121.300 -0.240 0.000 2.318 335 W HA -0.244 4.416 4.660 0.001 0.000 0.313 335 W C 1.737 178.236 176.519 -0.035 0.000 1.221 335 W CA 2.705 59.730 57.345 -0.533 0.000 1.266 335 W CB -1.144 28.056 29.460 -0.434 0.000 1.150 335 W HN 0.463 nan 8.180 nan 0.000 0.496 336 S N 0.919 116.579 115.700 -0.066 0.000 2.359 336 S HA -0.241 4.230 4.470 0.001 0.000 0.224 336 S C 1.847 176.379 174.600 -0.114 0.000 1.035 336 S CA 1.977 60.081 58.200 -0.160 0.000 1.018 336 S CB -1.179 62.039 63.200 0.030 0.000 0.876 336 S HN 0.149 nan 8.310 nan 0.000 0.448 337 V N 0.310 120.237 119.914 0.021 0.000 2.307 337 V HA -0.129 3.991 4.120 0.001 0.000 0.245 337 V C 2.188 178.347 176.094 0.108 0.000 1.045 337 V CA 1.882 64.221 62.300 0.065 0.000 1.024 337 V CB -1.144 30.754 31.823 0.126 0.000 0.651 337 V HN 0.730 nan 8.190 nan 0.000 0.449 338 W N 0.449 121.745 121.300 -0.006 0.000 2.358 338 W HA -0.206 4.455 4.660 0.001 0.000 0.303 338 W C 2.173 178.710 176.519 0.030 0.000 1.208 338 W CA 1.758 59.162 57.345 0.098 0.000 1.274 338 W CB -0.234 29.338 29.460 0.187 0.000 1.138 338 W HN 0.221 nan 8.180 nan 0.000 0.515 339 L N 1.652 122.843 121.223 -0.054 0.000 2.083 339 L HA -0.141 4.199 4.340 0.001 0.000 0.209 339 L C 2.246 178.941 176.870 -0.292 0.000 1.083 339 L CA 2.040 56.670 54.840 -0.349 0.000 0.752 339 L CB -0.859 40.728 42.059 -0.787 0.000 0.899 339 L HN -0.084 nan 8.230 nan 0.000 0.433 340 K N -0.832 119.442 120.400 -0.210 0.000 2.148 340 K HA -0.070 4.251 4.320 0.001 0.000 0.204 340 K C 1.993 178.467 176.600 -0.211 0.000 1.050 340 K CA 1.417 57.602 56.287 -0.169 0.000 0.942 340 K CB -0.117 32.318 32.500 -0.109 0.000 0.724 340 K HN 0.573 nan 8.250 nan 0.000 0.446 341 S N -0.371 115.174 115.700 -0.259 0.000 2.528 341 S HA -0.017 4.454 4.470 0.001 0.000 0.219 341 S C 0.267 174.397 174.600 -0.782 0.000 0.985 341 S CA 0.106 58.048 58.200 -0.431 0.000 0.914 341 S CB -0.119 62.837 63.200 -0.407 0.000 0.776 341 S HN 0.288 nan 8.310 nan 0.000 0.526 342 H N 2.048 120.760 119.070 -0.596 0.000 2.439 342 H HA 0.428 4.984 4.556 0.001 0.000 0.230 342 H C -2.875 172.156 175.328 -0.495 0.000 1.420 342 H CA -1.869 53.770 56.048 -0.682 0.000 1.305 342 H CB 0.307 29.255 29.762 -1.357 0.000 1.667 342 H HN 0.313 nan 8.280 nan 0.000 0.515 343 P HA 0.071 nan 4.420 nan 0.000 0.266 343 P C 0.170 177.411 177.300 -0.098 0.000 1.195 343 P CA 0.020 63.027 63.100 -0.156 0.000 0.768 343 P CB 1.103 32.727 31.700 -0.127 0.000 0.838 344 A N 3.847 126.627 122.820 -0.067 0.000 2.332 344 A HA 0.455 4.775 4.320 0.001 0.000 0.258 344 A C 0.451 178.014 177.584 -0.035 0.000 1.087 344 A CA -0.347 51.671 52.037 -0.032 0.000 0.802 344 A CB 0.159 19.137 19.000 -0.037 0.000 1.042 344 A HN 0.631 nan 8.150 nan 0.000 0.489 345 K N 1.067 121.456 120.400 -0.018 0.000 2.316 345 K HA 0.750 5.071 4.320 0.001 0.000 0.251 345 K C -0.046 176.556 176.600 0.003 0.000 0.934 345 K CA -0.326 55.958 56.287 -0.005 0.000 0.802 345 K CB 1.908 34.407 32.500 -0.001 0.000 1.171 345 K HN 0.745 nan 8.250 nan 0.000 0.426 346 A N 0.000 122.837 122.820 0.028 0.000 2.254 346 A HA 0.000 4.321 4.320 0.001 0.000 0.244 346 A CA 0.000 52.065 52.037 0.046 0.000 0.836 346 A CB 0.000 19.052 19.000 0.088 0.000 0.831 346 A HN 0.000 nan 8.150 nan 0.000 0.486