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 2qny_1_B DATA FIRST_RESID -10 DATA SEQUENCE MTEIATTSGA XRSVGLLSVG AYRPERVVTN DEICXXXXXS DEWIYTRTGI DATA SEQUENCE KTRRFAADDE SAASMATEAC RRALSNAGLS AADIDGVIVT TNTHFLQTPP DATA SEQUENCE AAPMVAASLG AKGILGFDLS AGCAGFGYAL GAAADMIRGG GAATMLVVGT DATA SEQUENCE EKLSPTIDMY DRGNCFIFAD GAAAVVVGET PFQGIGPTVA GSDGEQADAI DATA SEQUENCE RQDIDWITFA QNRPFVRLEG PAVFRWAAFK MGDVGRRAMD AAGVRPDQID DATA SEQUENCE VFVPHQFNSR INELLVKNLQ LRPAVVANDI EHTGNTSAAS IPLAMAELLT DATA SEQUENCE TGAAKPGDLA LLIGYGAGLS YAAQVVRK 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 -10 M HA 0.000 nan 4.480 nan 0.000 0.227 -10 M C 0.000 176.300 176.300 -0.000 0.000 1.140 -10 M CA 0.000 55.300 55.300 -0.000 0.000 0.988 -10 M CB 0.000 32.600 32.600 -0.001 0.000 1.302 -9 T N 1.243 115.797 114.554 -0.001 0.000 2.780 -9 T HA 0.329 4.679 4.350 -0.000 0.000 0.294 -9 T C -0.556 174.144 174.700 -0.000 0.000 0.949 -9 T CA -0.359 61.740 62.100 -0.001 0.000 1.074 -9 T CB 1.011 69.878 68.868 -0.001 0.000 0.910 -9 T HN 0.583 nan 8.240 nan 0.000 0.501 -8 E N 2.943 123.143 120.200 -0.000 0.000 2.313 -8 E HA 0.274 4.624 4.350 -0.000 0.000 0.276 -8 E C -0.675 175.925 176.600 -0.000 0.000 1.031 -8 E CA -0.504 55.896 56.400 -0.000 0.000 0.857 -8 E CB 0.534 30.234 29.700 0.000 0.000 1.040 -8 E HN 0.537 nan 8.360 nan 0.000 0.408 -7 I N 3.816 124.386 120.570 -0.000 0.000 2.315 -7 I HA 0.236 4.406 4.170 -0.000 0.000 0.291 -7 I C 0.373 176.491 176.117 0.000 0.000 1.006 -7 I CA -0.714 60.586 61.300 -0.000 0.000 1.265 -7 I CB 1.377 39.377 38.000 -0.001 0.000 1.387 -7 I HN 0.607 nan 8.210 nan 0.000 0.475 -6 A N 4.943 127.763 122.820 0.001 0.000 2.567 -6 A HA 0.159 4.479 4.320 -0.000 0.000 0.240 -6 A C 0.321 177.906 177.584 0.002 0.000 1.053 -6 A CA 0.393 52.431 52.037 0.001 0.000 0.755 -6 A CB -0.252 18.749 19.000 0.001 0.000 0.978 -6 A HN 0.697 nan 8.150 nan 0.000 0.507 -5 T N 2.779 117.334 114.554 0.002 0.000 2.733 -5 T HA 0.558 4.908 4.350 -0.000 0.000 0.294 -5 T C 0.496 175.198 174.700 0.003 0.000 0.956 -5 T CA 0.296 62.398 62.100 0.003 0.000 0.987 -5 T CB 0.669 69.538 68.868 0.003 0.000 0.920 -5 T HN 0.973 nan 8.240 nan 0.000 0.470 -4 T N 0.004 114.560 114.554 0.004 0.000 2.907 -4 T HA 0.839 5.189 4.350 -0.000 0.000 0.290 -4 T C -0.417 174.286 174.700 0.005 0.000 1.066 -4 T CA -0.899 61.203 62.100 0.004 0.000 1.012 -4 T CB 2.131 71.002 68.868 0.004 0.000 1.184 -4 T HN 0.424 nan 8.240 nan 0.000 0.522 -3 S N -1.288 114.415 115.700 0.005 0.000 2.607 -3 S HA 0.819 5.289 4.470 -0.000 0.000 0.273 -3 S C -0.078 174.525 174.600 0.004 0.000 1.148 -3 S CA -0.176 58.027 58.200 0.005 0.000 0.833 -3 S CB 1.292 64.496 63.200 0.005 0.000 1.130 -3 S HN 1.328 nan 8.310 nan 0.000 0.470 -2 G N 0.819 109.622 108.800 0.005 0.000 3.119 -2 G HA2 0.770 4.730 3.960 -0.000 0.000 0.206 -2 G HA3 0.770 4.730 3.960 -0.000 0.000 0.206 -2 G C -0.003 174.898 174.900 0.001 0.000 1.313 -2 G CA -0.120 44.982 45.100 0.003 0.000 1.010 -2 G HN 1.059 nan 8.290 nan 0.000 0.578 2 S N 1.447 117.153 115.700 0.010 0.000 2.416 2 S HA 0.433 4.903 4.470 -0.000 0.000 0.287 2 S C -0.348 174.259 174.600 0.011 0.000 1.139 2 S CA -0.130 58.080 58.200 0.017 0.000 1.058 2 S CB 1.480 64.683 63.200 0.006 0.000 0.967 2 S HN 0.127 nan 8.310 nan 0.000 0.495 3 V N 3.510 123.437 119.914 0.022 0.000 2.823 3 V HA 0.995 5.115 4.120 -0.000 0.000 0.312 3 V C 0.123 176.235 176.094 0.030 0.000 1.072 3 V CA -0.085 62.226 62.300 0.018 0.000 0.937 3 V CB 1.924 33.754 31.823 0.012 0.000 1.013 3 V HN 0.897 nan 8.190 nan 0.000 0.430 4 G N 3.919 112.737 108.800 0.029 0.000 2.687 4 G HA2 0.543 4.503 3.960 -0.000 0.000 0.291 4 G HA3 0.543 4.503 3.960 -0.000 0.000 0.291 4 G C -1.791 173.133 174.900 0.040 0.000 1.420 4 G CA -0.989 44.135 45.100 0.041 0.000 0.796 4 G HN 0.820 nan 8.290 nan 0.000 0.485 5 L N 1.509 122.763 121.223 0.053 0.000 2.283 5 L HA 0.315 4.655 4.340 -0.000 0.000 0.287 5 L C 1.190 178.091 176.870 0.052 0.000 1.073 5 L CA -0.498 54.378 54.840 0.060 0.000 0.822 5 L CB 1.143 43.253 42.059 0.085 0.000 1.186 5 L HN 0.408 nan 8.230 nan 0.000 0.436 6 L N 1.962 123.211 121.223 0.043 0.000 2.270 6 L HA 0.059 4.399 4.340 -0.000 0.000 0.210 6 L C 0.888 177.780 176.870 0.037 0.000 1.104 6 L CA 0.477 55.338 54.840 0.035 0.000 0.804 6 L CB -0.127 41.947 42.059 0.025 0.000 0.937 6 L HN 0.823 nan 8.230 nan 0.000 0.450 7 S N -2.190 113.536 115.700 0.044 0.000 2.615 7 S HA 0.556 5.025 4.470 -0.000 0.000 0.268 7 S C -1.217 173.415 174.600 0.053 0.000 1.146 7 S CA -0.819 57.406 58.200 0.042 0.000 0.818 7 S CB 2.341 65.561 63.200 0.034 0.000 1.111 7 S HN -0.189 nan 8.310 nan 0.000 0.465 8 V N 0.157 120.098 119.914 0.044 0.000 2.789 8 V HA 0.918 5.038 4.120 -0.000 0.000 0.311 8 V C -0.053 176.060 176.094 0.032 0.000 1.073 8 V CA 0.425 62.750 62.300 0.042 0.000 0.921 8 V CB 1.757 33.598 31.823 0.029 0.000 1.009 8 V HN 1.666 nan 8.190 nan 0.000 0.426 9 G N 3.755 112.575 108.800 0.033 0.000 2.662 9 G HA2 0.837 4.797 3.960 -0.000 0.000 0.302 9 G HA3 0.837 4.797 3.960 -0.000 0.000 0.302 9 G C -1.147 173.778 174.900 0.042 0.000 1.389 9 G CA -0.121 45.001 45.100 0.037 0.000 0.998 9 G HN 1.363 nan 8.290 nan 0.000 0.502 10 A N 1.174 124.023 122.820 0.048 0.000 2.371 10 A HA 0.753 5.072 4.320 -0.000 0.000 0.311 10 A C -1.818 175.833 177.584 0.111 0.000 1.068 10 A CA -0.698 51.371 52.037 0.055 0.000 0.744 10 A CB 1.620 20.626 19.000 0.010 0.000 1.239 10 A HN 1.058 nan 8.150 nan 0.000 0.435 11 Y N 2.009 122.312 120.300 0.005 0.000 2.341 11 Y HA 0.666 5.216 4.550 -0.000 0.000 0.338 11 Y C -0.071 175.842 175.900 0.021 0.000 0.965 11 Y CA -0.492 57.616 58.100 0.013 0.000 1.108 11 Y CB 1.293 39.762 38.460 0.016 0.000 1.180 11 Y HN 0.718 nan 8.280 nan 0.000 0.458 12 R N 6.843 126.933 120.500 -0.682 0.000 2.599 12 R HA 0.458 4.798 4.340 -0.000 0.000 0.295 12 R C -2.714 173.101 176.300 -0.809 0.000 0.963 12 R CA -1.999 53.788 56.100 -0.522 0.000 0.883 12 R CB 1.718 31.879 30.300 -0.230 0.000 1.171 12 R HN 0.487 nan 8.270 nan 0.000 0.450 13 P HA -0.014 nan 4.420 nan 0.000 0.272 13 P C 0.082 177.320 177.300 -0.103 0.000 1.240 13 P CA -0.224 62.770 63.100 -0.176 0.000 0.791 13 P CB 0.680 32.433 31.700 0.089 0.000 0.978 14 E N 0.735 120.924 120.200 -0.019 0.000 2.152 14 E HA -0.161 4.189 4.350 -0.000 0.000 0.192 14 E C 0.800 177.399 176.600 -0.001 0.000 0.983 14 E CA 0.980 57.373 56.400 -0.012 0.000 0.818 14 E CB -0.348 29.365 29.700 0.022 0.000 0.758 14 E HN 0.225 nan 8.360 nan 0.000 0.467 15 R N 1.530 122.049 120.500 0.032 0.000 2.291 15 R HA 0.197 4.537 4.340 -0.000 0.000 0.333 15 R C -1.071 175.223 176.300 -0.010 0.000 1.082 15 R CA -0.265 55.852 56.100 0.029 0.000 0.948 15 R CB 0.436 30.783 30.300 0.080 0.000 1.009 15 R HN 0.054 nan 8.270 nan 0.000 0.460 16 V N 5.950 125.840 119.914 -0.039 0.000 2.432 16 V HA 0.149 4.269 4.120 -0.000 0.000 0.271 16 V C 0.071 176.098 176.094 -0.111 0.000 1.046 16 V CA -0.465 61.795 62.300 -0.068 0.000 0.945 16 V CB 1.506 33.299 31.823 -0.051 0.000 0.992 16 V HN 0.438 nan 8.190 nan 0.000 0.471 17 V N 5.233 125.026 119.914 -0.200 0.000 2.334 17 V HA 0.333 4.453 4.120 -0.000 0.000 0.281 17 V C 0.624 176.614 176.094 -0.173 0.000 1.016 17 V CA -0.491 61.654 62.300 -0.258 0.000 0.832 17 V CB 1.727 33.207 31.823 -0.572 0.000 0.999 17 V HN 1.037 nan 8.190 nan 0.000 0.439 18 T N 1.355 115.848 114.554 -0.103 0.000 2.828 18 T HA 0.172 4.522 4.350 -0.000 0.000 0.290 18 T C 1.175 175.844 174.700 -0.052 0.000 1.019 18 T CA -0.514 61.552 62.100 -0.057 0.000 1.031 18 T CB 0.757 69.602 68.868 -0.039 0.000 1.001 18 T HN 0.431 nan 8.240 nan 0.000 0.531 19 N N 1.214 119.899 118.700 -0.026 0.000 2.104 19 N HA -0.115 4.625 4.740 -0.000 0.000 0.190 19 N C 1.350 176.847 175.510 -0.022 0.000 1.024 19 N CA 1.475 54.519 53.050 -0.011 0.000 0.853 19 N CB -0.653 37.836 38.487 0.004 0.000 1.008 19 N HN 0.686 nan 8.380 nan 0.000 0.424 20 D N 0.523 120.906 120.400 -0.028 0.000 2.104 20 D HA -0.144 4.496 4.640 -0.000 0.000 0.194 20 D C 1.845 178.122 176.300 -0.037 0.000 0.994 20 D CA 0.931 54.912 54.000 -0.032 0.000 0.830 20 D CB -0.164 40.618 40.800 -0.030 0.000 0.959 20 D HN 0.443 nan 8.370 nan 0.000 0.452 21 E N 0.133 120.308 120.200 -0.041 0.000 2.028 21 E HA -0.139 4.211 4.350 -0.000 0.000 0.191 21 E C 2.228 178.802 176.600 -0.043 0.000 0.988 21 E CA 0.477 56.850 56.400 -0.044 0.000 0.799 21 E CB -0.200 29.468 29.700 -0.054 0.000 0.755 21 E HN 0.240 nan 8.360 nan 0.000 0.447 22 I N 0.379 120.921 120.570 -0.046 0.000 2.423 22 I HA -0.198 3.972 4.170 -0.000 0.000 0.254 22 I C 0.533 176.640 176.117 -0.017 0.000 1.151 22 I CA 0.413 61.699 61.300 -0.024 0.000 1.421 22 I CB 0.228 38.223 38.000 -0.008 0.000 1.079 22 I HN 0.230 nan 8.210 nan 0.000 0.431 30 D N 1.877 122.299 120.400 0.036 0.000 2.084 30 D HA 0.003 4.643 4.640 -0.000 0.000 0.194 30 D C 2.090 178.439 176.300 0.082 0.000 0.990 30 D CA 2.838 56.858 54.000 0.033 0.000 0.826 30 D CB -0.427 40.368 40.800 -0.008 0.000 0.971 30 D HN 0.661 nan 8.370 nan 0.000 0.453 31 E N -0.174 120.078 120.200 0.086 0.000 2.077 31 E HA -0.163 4.187 4.350 -0.000 0.000 0.193 31 E C 1.986 178.662 176.600 0.125 0.000 0.989 31 E CA 1.463 57.932 56.400 0.115 0.000 0.800 31 E CB -1.787 27.963 29.700 0.083 0.000 0.746 31 E HN 0.627 nan 8.360 nan 0.000 0.452 32 W N 0.316 121.580 121.300 -0.059 0.000 2.333 32 W HA -0.125 4.535 4.660 0.000 0.000 0.316 32 W C 2.220 178.621 176.519 -0.195 0.000 1.215 32 W CA 2.296 59.572 57.345 -0.116 0.000 1.278 32 W CB -0.221 29.154 29.460 -0.141 0.000 1.154 32 W HN 0.267 nan 8.180 nan 0.000 0.486 33 I N -1.180 119.457 120.570 0.111 0.000 2.202 33 I HA -0.339 3.831 4.170 -0.000 0.000 0.242 33 I C 2.280 178.342 176.117 -0.091 0.000 1.091 33 I CA 1.668 62.880 61.300 -0.147 0.000 1.368 33 I CB -0.952 36.973 38.000 -0.125 0.000 1.058 33 I HN 0.041 nan 8.210 nan 0.000 0.410 34 Y N 1.686 121.923 120.300 -0.105 0.000 2.097 34 Y HA -0.335 4.215 4.550 0.000 0.000 0.282 34 Y C 2.782 178.617 175.900 -0.108 0.000 1.152 34 Y CA 2.363 60.407 58.100 -0.092 0.000 1.136 34 Y CB -0.395 38.023 38.460 -0.070 0.000 0.975 34 Y HN 0.073 nan 8.280 nan 0.000 0.498 35 T N 0.347 114.811 114.554 -0.150 0.000 2.699 35 T HA -0.250 4.100 4.350 -0.000 0.000 0.268 35 T C 1.780 176.306 174.700 -0.289 0.000 1.036 35 T CA 2.061 64.019 62.100 -0.236 0.000 1.147 35 T CB -0.269 68.486 68.868 -0.188 0.000 0.862 35 T HN 0.330 nan 8.240 nan 0.000 0.446 36 R N 0.261 120.569 120.500 -0.322 0.000 2.161 36 R HA 0.047 4.386 4.340 -0.000 0.000 0.213 36 R C 2.452 178.687 176.300 -0.109 0.000 1.055 36 R CA 1.493 57.435 56.100 -0.264 0.000 0.996 36 R CB 0.157 30.198 30.300 -0.431 0.000 0.901 36 R HN 0.549 nan 8.270 nan 0.000 0.456 37 T N -6.343 108.133 114.554 -0.130 0.000 2.992 37 T HA 0.234 4.584 4.350 -0.000 0.000 0.255 37 T C 1.347 175.964 174.700 -0.139 0.000 0.938 37 T CA 0.362 62.432 62.100 -0.049 0.000 0.895 37 T CB 1.156 70.066 68.868 0.070 0.000 1.221 37 T HN 0.220 nan 8.240 nan 0.000 0.512 38 G N 1.937 110.548 108.800 -0.315 0.000 2.179 38 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.260 38 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.260 38 G C -0.001 174.860 174.900 -0.064 0.000 0.977 38 G CA 0.209 45.065 45.100 -0.406 0.000 0.641 38 G HN 0.705 nan 8.290 nan 0.000 0.533 39 I N 0.291 120.867 120.570 0.010 0.000 2.395 39 I HA 0.318 4.488 4.170 -0.000 0.000 0.289 39 I C 1.341 177.527 176.117 0.115 0.000 1.023 39 I CA -0.281 61.043 61.300 0.041 0.000 1.350 39 I CB 1.378 39.400 38.000 0.036 0.000 1.409 39 I HN 0.012 nan 8.210 nan 0.000 0.507 40 K N 2.775 123.155 120.400 -0.035 0.000 2.286 40 K HA 0.147 4.467 4.320 -0.000 0.000 0.203 40 K C 0.476 177.057 176.600 -0.033 0.000 1.078 40 K CA 0.648 56.886 56.287 -0.081 0.000 0.957 40 K CB 0.536 32.880 32.500 -0.261 0.000 1.018 40 K HN 0.818 nan 8.250 nan 0.000 0.484 41 T N -0.310 114.230 114.554 -0.023 0.000 2.865 41 T HA 0.539 4.889 4.350 -0.000 0.000 0.294 41 T C -1.081 173.626 174.700 0.011 0.000 1.119 41 T CA -1.123 60.997 62.100 0.034 0.000 1.007 41 T CB 2.458 71.409 68.868 0.139 0.000 1.225 41 T HN 0.142 nan 8.240 nan 0.000 0.515 42 R N -0.012 120.464 120.500 -0.041 0.000 2.764 42 R HA 0.591 4.931 4.340 -0.000 0.000 0.270 42 R C -1.477 174.781 176.300 -0.070 0.000 1.014 42 R CA -1.071 55.012 56.100 -0.028 0.000 0.904 42 R CB 1.350 31.653 30.300 0.005 0.000 1.236 42 R HN 0.669 nan 8.270 nan 0.000 0.466 43 R N 1.299 121.825 120.500 0.042 0.000 2.393 43 R HA 0.484 4.824 4.340 -0.000 0.000 0.310 43 R C -0.896 175.612 176.300 0.347 0.000 0.968 43 R CA -0.673 55.478 56.100 0.084 0.000 0.867 43 R CB 0.781 31.110 30.300 0.049 0.000 1.124 43 R HN 0.362 nan 8.270 nan 0.000 0.450 44 F N 0.715 120.690 119.950 0.041 0.000 2.469 44 F HA 0.470 4.997 4.527 -0.000 0.000 0.332 44 F C 0.712 176.553 175.800 0.068 0.000 1.103 44 F CA -1.871 56.166 58.000 0.062 0.000 0.979 44 F CB 1.622 40.657 39.000 0.060 0.000 1.137 44 F HN 0.570 nan 8.300 nan 0.000 0.463 45 A N 2.142 125.100 122.820 0.229 0.000 2.351 45 A HA 0.672 4.991 4.320 -0.000 0.000 0.257 45 A C 0.140 177.814 177.584 0.149 0.000 1.087 45 A CA -0.069 52.076 52.037 0.180 0.000 0.798 45 A CB 0.068 19.165 19.000 0.162 0.000 1.033 45 A HN 0.929 nan 8.150 nan 0.000 0.488 46 A N 0.775 123.677 122.820 0.137 0.000 2.346 46 A HA 0.360 4.680 4.320 -0.000 0.000 0.252 46 A C 0.795 178.428 177.584 0.082 0.000 1.089 46 A CA 0.065 52.165 52.037 0.105 0.000 0.797 46 A CB -0.003 19.054 19.000 0.096 0.000 1.047 46 A HN 0.826 nan 8.150 nan 0.000 0.494 47 D N 0.372 120.810 120.400 0.064 0.000 2.149 47 D HA -0.156 4.484 4.640 -0.000 0.000 0.198 47 D C 1.101 177.427 176.300 0.043 0.000 0.990 47 D CA 1.905 55.933 54.000 0.046 0.000 0.839 47 D CB -0.125 40.697 40.800 0.036 0.000 0.948 47 D HN 0.756 nan 8.370 nan 0.000 0.460 48 D N 0.208 120.634 120.400 0.044 0.000 2.349 48 D HA -0.053 4.587 4.640 -0.000 0.000 0.224 48 D C 0.247 176.571 176.300 0.040 0.000 1.029 48 D CA 0.119 54.140 54.000 0.036 0.000 0.879 48 D CB -0.290 40.528 40.800 0.029 0.000 0.906 48 D HN 0.198 nan 8.370 nan 0.000 0.528 49 E N -0.008 120.226 120.200 0.056 0.000 2.283 49 E HA 0.465 4.815 4.350 -0.000 0.000 0.267 49 E C -0.116 176.527 176.600 0.071 0.000 1.045 49 E CA -0.614 55.821 56.400 0.058 0.000 0.884 49 E CB 1.441 31.195 29.700 0.091 0.000 1.106 49 E HN 0.233 nan 8.360 nan 0.000 0.408 50 S N -0.419 115.318 115.700 0.061 0.000 2.685 50 S HA 0.570 5.040 4.470 -0.000 0.000 0.282 50 S C 0.598 175.233 174.600 0.058 0.000 1.159 50 S CA -0.285 57.962 58.200 0.079 0.000 0.833 50 S CB 1.251 64.497 63.200 0.077 0.000 1.151 50 S HN 0.506 nan 8.310 nan 0.000 0.485 51 A N 0.915 123.762 122.820 0.046 0.000 1.908 51 A HA 0.192 4.512 4.320 -0.000 0.000 0.218 51 A C 2.322 179.914 177.584 0.013 0.000 1.181 51 A CA 2.185 54.233 52.037 0.019 0.000 0.627 51 A CB -1.711 17.272 19.000 -0.029 0.000 0.818 51 A HN 1.496 nan 8.150 nan 0.000 0.445 52 A N 0.217 123.057 122.820 0.034 0.000 1.902 52 A HA -0.099 4.221 4.320 -0.000 0.000 0.217 52 A C 2.556 180.121 177.584 -0.031 0.000 1.181 52 A CA 2.453 54.485 52.037 -0.008 0.000 0.623 52 A CB -1.022 17.990 19.000 0.021 0.000 0.818 52 A HN 1.045 nan 8.150 nan 0.000 0.443 53 S N -0.347 115.336 115.700 -0.028 0.000 2.368 53 S HA -0.166 4.304 4.470 -0.000 0.000 0.224 53 S C 2.058 176.564 174.600 -0.156 0.000 1.029 53 S CA 1.733 59.887 58.200 -0.077 0.000 0.988 53 S CB -0.600 62.562 63.200 -0.062 0.000 0.838 53 S HN 0.497 nan 8.310 nan 0.000 0.462 54 M N 1.451 120.973 119.600 -0.130 0.000 2.175 54 M HA 0.060 4.540 4.480 -0.000 0.000 0.264 54 M C 2.770 179.019 176.300 -0.086 0.000 1.063 54 M CA 1.379 56.575 55.300 -0.174 0.000 1.119 54 M CB -0.762 31.874 32.600 0.060 0.000 1.377 54 M HN 0.568 nan 8.290 nan 0.000 0.415 55 A N 0.170 122.967 122.820 -0.039 0.000 1.902 55 A HA -0.149 4.170 4.320 -0.000 0.000 0.217 55 A C 2.186 179.745 177.584 -0.042 0.000 1.181 55 A CA 2.232 54.255 52.037 -0.023 0.000 0.623 55 A CB -1.144 17.839 19.000 -0.029 0.000 0.818 55 A HN 0.445 nan 8.150 nan 0.000 0.443 56 T N -0.423 114.090 114.554 -0.068 0.000 2.684 56 T HA -0.160 4.190 4.350 -0.000 0.000 0.267 56 T C 1.932 176.589 174.700 -0.072 0.000 1.036 56 T CA 1.807 63.866 62.100 -0.067 0.000 1.148 56 T CB -0.244 68.579 68.868 -0.074 0.000 0.863 56 T HN 0.592 nan 8.240 nan 0.000 0.436 57 E N 1.274 121.396 120.200 -0.130 0.000 2.150 57 E HA 0.047 4.396 4.350 -0.000 0.000 0.193 57 E C 2.154 178.744 176.600 -0.017 0.000 0.985 57 E CA 1.144 57.467 56.400 -0.129 0.000 0.814 57 E CB -0.539 28.948 29.700 -0.355 0.000 0.752 57 E HN 0.443 nan 8.360 nan 0.000 0.466 58 A N -0.335 122.493 122.820 0.014 0.000 1.930 58 A HA -0.162 4.158 4.320 -0.000 0.000 0.217 58 A C 2.542 180.148 177.584 0.036 0.000 1.175 58 A CA 1.346 53.422 52.037 0.065 0.000 0.627 58 A CB -0.931 18.116 19.000 0.078 0.000 0.815 58 A HN 0.468 nan 8.150 nan 0.000 0.443 59 C N -1.181 118.126 119.300 0.012 0.000 2.446 59 C HA -0.040 4.420 4.460 -0.000 0.000 0.277 59 C C 2.836 177.830 174.990 0.006 0.000 1.275 59 C CA 0.987 60.009 59.018 0.007 0.000 1.727 59 C CB -1.285 26.449 27.740 -0.010 0.000 2.010 59 C HN 0.621 nan 8.230 nan 0.000 0.486 60 R N 0.445 120.945 120.500 -0.000 0.000 2.083 60 R HA -0.142 4.198 4.340 -0.000 0.000 0.237 60 R C 2.443 178.752 176.300 0.015 0.000 1.137 60 R CA 1.638 57.740 56.100 0.003 0.000 0.951 60 R CB -0.257 30.040 30.300 -0.004 0.000 0.851 60 R HN 0.568 nan 8.270 nan 0.000 0.434 61 R N -0.171 120.345 120.500 0.027 0.000 2.092 61 R HA -0.061 4.279 4.340 -0.000 0.000 0.231 61 R C 2.326 178.644 176.300 0.030 0.000 1.119 61 R CA 1.268 57.389 56.100 0.035 0.000 0.970 61 R CB -0.327 30.005 30.300 0.053 0.000 0.864 61 R HN 0.223 nan 8.270 nan 0.000 0.440 62 A N 1.316 124.154 122.820 0.031 0.000 1.877 62 A HA -0.136 4.184 4.320 -0.000 0.000 0.216 62 A C 2.173 179.771 177.584 0.024 0.000 1.186 62 A CA 1.202 53.258 52.037 0.031 0.000 0.620 62 A CB -0.552 18.469 19.000 0.036 0.000 0.822 62 A HN 0.167 nan 8.150 nan 0.000 0.443 63 L N -0.835 120.399 121.223 0.017 0.000 2.046 63 L HA -0.164 4.176 4.340 -0.000 0.000 0.208 63 L C 2.903 179.781 176.870 0.012 0.000 1.077 63 L CA 1.529 56.376 54.840 0.012 0.000 0.747 63 L CB -0.511 41.551 42.059 0.006 0.000 0.896 63 L HN 0.472 nan 8.230 nan 0.000 0.432 64 S N 0.130 115.838 115.700 0.014 0.000 2.368 64 S HA -0.162 4.308 4.470 -0.000 0.000 0.225 64 S C 1.814 176.423 174.600 0.015 0.000 1.030 64 S CA 1.579 59.787 58.200 0.014 0.000 0.999 64 S CB -0.228 62.981 63.200 0.016 0.000 0.844 64 S HN 0.447 nan 8.310 nan 0.000 0.459 65 N N 1.468 120.180 118.700 0.019 0.000 2.381 65 N HA 0.090 4.830 4.740 -0.000 0.000 0.182 65 N C 1.395 176.917 175.510 0.019 0.000 1.025 65 N CA 1.050 54.111 53.050 0.019 0.000 0.888 65 N CB -0.498 38.003 38.487 0.023 0.000 0.965 65 N HN 0.497 nan 8.380 nan 0.000 0.438 66 A N -0.200 122.631 122.820 0.018 0.000 2.238 66 A HA 0.423 4.742 4.320 -0.000 0.000 0.210 66 A C 1.426 179.018 177.584 0.013 0.000 1.179 66 A CA 0.603 52.651 52.037 0.017 0.000 0.827 66 A CB -0.302 18.708 19.000 0.017 0.000 0.856 66 A HN 0.245 nan 8.150 nan 0.000 0.488 67 G N -0.850 107.957 108.800 0.011 0.000 2.198 67 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.260 67 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.260 67 G C -0.048 174.855 174.900 0.006 0.000 1.025 67 G CA 0.689 45.794 45.100 0.008 0.000 0.769 67 G HN 0.489 nan 8.290 nan 0.000 0.507 68 L N -0.543 120.684 121.223 0.006 0.000 2.303 68 L HA 0.825 5.164 4.340 -0.000 0.000 0.266 68 L C 0.471 177.343 176.870 0.003 0.000 1.011 68 L CA -1.037 53.805 54.840 0.004 0.000 0.818 68 L CB 2.152 44.213 42.059 0.003 0.000 1.326 68 L HN 0.125 nan 8.230 nan 0.000 0.435 69 S N -0.587 115.113 115.700 0.000 0.000 2.726 69 S HA 0.498 4.967 4.470 -0.000 0.000 0.308 69 S C 0.842 175.440 174.600 -0.004 0.000 1.115 69 S CA -0.023 58.176 58.200 -0.001 0.000 0.965 69 S CB 1.773 64.972 63.200 -0.002 0.000 1.145 69 S HN 0.720 nan 8.310 nan 0.000 0.532 70 A N 0.797 123.613 122.820 -0.006 0.000 2.032 70 A HA -0.018 4.302 4.320 -0.000 0.000 0.221 70 A C 2.001 179.579 177.584 -0.009 0.000 1.165 70 A CA 1.956 53.987 52.037 -0.009 0.000 0.645 70 A CB -1.080 17.913 19.000 -0.011 0.000 0.807 70 A HN 0.904 nan 8.150 nan 0.000 0.453 71 A N -0.546 122.269 122.820 -0.007 0.000 2.119 71 A HA -0.066 4.254 4.320 -0.000 0.000 0.217 71 A C 1.472 179.052 177.584 -0.006 0.000 1.153 71 A CA 1.379 53.412 52.037 -0.007 0.000 0.692 71 A CB -0.277 18.720 19.000 -0.005 0.000 0.799 71 A HN 0.492 nan 8.150 nan 0.000 0.458 72 D N -0.350 120.046 120.400 -0.006 0.000 2.348 72 D HA 0.074 4.713 4.640 -0.000 0.000 0.211 72 D C 0.249 176.545 176.300 -0.008 0.000 0.998 72 D CA 0.313 54.309 54.000 -0.006 0.000 0.873 72 D CB 0.211 41.009 40.800 -0.004 0.000 0.925 72 D HN 0.242 nan 8.370 nan 0.000 0.524 73 I N 1.829 122.393 120.570 -0.010 0.000 2.365 73 I HA 0.046 4.216 4.170 -0.000 0.000 0.291 73 I C 1.017 177.124 176.117 -0.016 0.000 1.004 73 I CA -0.177 61.114 61.300 -0.014 0.000 1.311 73 I CB 1.448 39.437 38.000 -0.018 0.000 1.401 73 I HN -0.232 nan 8.210 nan 0.000 0.491 74 D N 4.178 124.567 120.400 -0.018 0.000 2.350 74 D HA 0.251 4.891 4.640 -0.000 0.000 0.213 74 D C 0.906 177.193 176.300 -0.023 0.000 1.031 74 D CA 0.481 54.472 54.000 -0.015 0.000 0.861 74 D CB 1.353 42.147 40.800 -0.010 0.000 0.926 74 D HN 0.774 nan 8.370 nan 0.000 0.520 75 G N -0.326 108.451 108.800 -0.038 0.000 2.338 75 G HA2 0.343 4.303 3.960 -0.000 0.000 0.295 75 G HA3 0.343 4.303 3.960 -0.000 0.000 0.295 75 G C -2.144 172.699 174.900 -0.095 0.000 1.461 75 G CA -0.502 44.560 45.100 -0.063 0.000 0.817 75 G HN 0.017 nan 8.290 nan 0.000 0.556 76 V N 0.455 120.283 119.914 -0.144 0.000 2.686 76 V HA 0.769 4.889 4.120 -0.000 0.000 0.306 76 V C -0.889 175.021 176.094 -0.308 0.000 1.065 76 V CA -0.936 61.263 62.300 -0.170 0.000 0.894 76 V CB 1.513 33.266 31.823 -0.116 0.000 1.004 76 V HN 0.709 nan 8.190 nan 0.000 0.424 77 I N 6.816 127.197 120.570 -0.315 0.000 2.362 77 I HA 0.452 4.622 4.170 -0.000 0.000 0.289 77 I C -0.489 175.504 176.117 -0.205 0.000 0.994 77 I CA -0.860 60.184 61.300 -0.428 0.000 1.158 77 I CB 1.875 39.603 38.000 -0.454 0.000 1.315 77 I HN 0.283 nan 8.210 nan 0.000 0.451 78 V N 5.014 124.822 119.914 -0.176 0.000 2.383 78 V HA 0.273 4.393 4.120 -0.000 0.000 0.275 78 V C 0.327 176.402 176.094 -0.032 0.000 1.036 78 V CA -0.272 61.978 62.300 -0.085 0.000 0.889 78 V CB 1.480 33.238 31.823 -0.109 0.000 0.985 78 V HN 0.748 nan 8.190 nan 0.000 0.459 79 T N 3.985 118.554 114.554 0.025 0.000 2.779 79 T HA 0.658 5.007 4.350 -0.000 0.000 0.280 79 T C -0.448 174.284 174.700 0.054 0.000 0.987 79 T CA -0.076 62.061 62.100 0.062 0.000 0.966 79 T CB 1.165 70.103 68.868 0.117 0.000 0.933 79 T HN 0.925 nan 8.240 nan 0.000 0.442 80 T N 3.305 117.880 114.554 0.035 0.000 2.749 80 T HA 0.426 4.776 4.350 -0.000 0.000 0.310 80 T C -0.655 174.047 174.700 0.003 0.000 1.496 80 T CA -0.671 61.435 62.100 0.010 0.000 1.006 80 T CB 1.154 70.009 68.868 -0.023 0.000 1.457 80 T HN 0.570 nan 8.240 nan 0.000 0.497 81 N N 0.641 119.325 118.700 -0.027 0.000 2.143 81 N HA 0.126 4.866 4.740 -0.000 0.000 0.229 81 N C 0.209 175.655 175.510 -0.107 0.000 1.294 81 N CA 0.216 53.248 53.050 -0.030 0.000 0.883 81 N CB 1.275 39.755 38.487 -0.012 0.000 1.148 81 N HN 0.742 nan 8.380 nan 0.000 0.511 82 T N -2.753 111.656 114.554 -0.242 0.000 3.487 82 T HA 0.123 4.473 4.350 -0.000 0.000 0.287 82 T C -0.443 173.665 174.700 -0.986 0.000 1.004 82 T CA -0.372 61.307 62.100 -0.701 0.000 0.977 82 T CB -0.569 68.052 68.868 -0.411 0.000 1.180 82 T HN 0.046 nan 8.240 nan 0.000 0.490 83 H N 0.937 119.644 119.070 -0.605 0.000 2.761 83 H HA 0.433 4.989 4.556 -0.000 0.000 0.284 83 H C -0.423 174.682 175.328 -0.371 0.000 1.105 83 H CA -1.566 54.226 56.048 -0.427 0.000 1.352 83 H CB -0.121 29.529 29.762 -0.187 0.000 1.423 83 H HN 0.368 nan 8.280 nan 0.000 0.464 84 F N 5.941 125.678 119.950 -0.355 0.000 2.843 84 F HA 0.218 4.744 4.527 -0.000 0.000 0.290 84 F C -0.365 175.166 175.800 -0.448 0.000 1.221 84 F CA -0.238 57.564 58.000 -0.330 0.000 1.413 84 F CB -0.042 38.793 39.000 -0.276 0.000 1.019 84 F HN 0.257 nan 8.300 nan 0.000 0.512 85 L N 0.188 121.164 121.223 -0.411 0.000 2.408 85 L HA 0.308 4.648 4.340 -0.000 0.000 0.268 85 L C 0.902 177.713 176.870 -0.099 0.000 0.986 85 L CA -0.801 53.876 54.840 -0.272 0.000 0.820 85 L CB 2.033 43.919 42.059 -0.289 0.000 1.303 85 L HN -0.067 nan 8.230 nan 0.000 0.411 86 Q N 0.216 119.986 119.800 -0.050 0.000 2.170 86 Q HA 0.022 4.362 4.340 -0.000 0.000 0.203 86 Q C 0.425 176.455 176.000 0.050 0.000 0.976 86 Q CA 0.962 56.778 55.803 0.022 0.000 0.858 86 Q CB 0.229 28.978 28.738 0.018 0.000 0.907 86 Q HN 0.702 nan 8.270 nan 0.000 0.433 87 T N 0.279 114.856 114.554 0.038 0.000 2.893 87 T HA 0.336 4.686 4.350 -0.000 0.000 0.337 87 T C -2.754 171.978 174.700 0.053 0.000 1.587 87 T CA -1.155 60.982 62.100 0.062 0.000 1.066 87 T CB 1.775 70.666 68.868 0.038 0.000 1.414 87 T HN -0.112 nan 8.240 nan 0.000 0.488 88 P HA 0.374 nan 4.420 nan 0.000 0.272 88 P C -2.723 174.665 177.300 0.148 0.000 1.240 88 P CA -1.123 62.028 63.100 0.085 0.000 0.791 88 P CB -0.400 31.336 31.700 0.060 0.000 0.978 89 P HA 0.087 nan 4.420 nan 0.000 0.274 89 P C 0.344 177.514 177.300 -0.216 0.000 1.246 89 P CA -0.200 62.876 63.100 -0.041 0.000 0.795 89 P CB 0.551 32.245 31.700 -0.011 0.000 1.006 90 A N 1.746 124.236 122.820 -0.550 0.000 1.930 90 A HA -0.037 4.283 4.320 -0.000 0.000 0.217 90 A C 2.246 179.698 177.584 -0.219 0.000 1.175 90 A CA 1.930 53.657 52.037 -0.517 0.000 0.627 90 A CB -1.633 16.986 19.000 -0.636 0.000 0.815 90 A HN 0.577 nan 8.150 nan 0.000 0.443 91 A N 0.593 123.312 122.820 -0.169 0.000 1.873 91 A HA -0.105 4.215 4.320 -0.000 0.000 0.218 91 A C 0.274 177.808 177.584 -0.083 0.000 1.193 91 A CA 2.058 54.023 52.037 -0.120 0.000 0.629 91 A CB -1.800 17.124 19.000 -0.126 0.000 0.826 91 A HN 0.456 nan 8.150 nan 0.000 0.447 92 P HA -0.152 nan 4.420 nan 0.000 0.216 92 P C 1.619 178.899 177.300 -0.035 0.000 1.150 92 P CA 1.479 64.558 63.100 -0.035 0.000 0.837 92 P CB -0.222 31.468 31.700 -0.016 0.000 0.786 93 M N -1.489 118.087 119.600 -0.040 0.000 2.132 93 M HA -0.109 4.371 4.480 -0.000 0.000 0.263 93 M C 1.996 178.274 176.300 -0.037 0.000 1.065 93 M CA 1.482 56.765 55.300 -0.029 0.000 1.122 93 M CB -1.115 31.475 32.600 -0.017 0.000 1.365 93 M HN -0.218 nan 8.290 nan 0.000 0.411 94 V N 0.815 120.696 119.914 -0.056 0.000 2.343 94 V HA -0.263 3.857 4.120 -0.000 0.000 0.247 94 V C 2.743 178.809 176.094 -0.046 0.000 1.051 94 V CA 2.075 64.342 62.300 -0.055 0.000 1.036 94 V CB -1.252 30.529 31.823 -0.070 0.000 0.654 94 V HN 0.524 nan 8.190 nan 0.000 0.451 95 A N 0.022 122.815 122.820 -0.047 0.000 1.877 95 A HA -0.147 4.173 4.320 -0.000 0.000 0.216 95 A C 2.445 180.012 177.584 -0.028 0.000 1.186 95 A CA 2.219 54.233 52.037 -0.038 0.000 0.620 95 A CB -0.867 18.110 19.000 -0.038 0.000 0.822 95 A HN 0.581 nan 8.150 nan 0.000 0.443 96 A N -0.571 122.235 122.820 -0.025 0.000 1.908 96 A HA -0.092 4.228 4.320 -0.000 0.000 0.218 96 A C 2.415 179.988 177.584 -0.019 0.000 1.181 96 A CA 2.116 54.142 52.037 -0.019 0.000 0.627 96 A CB -0.913 18.078 19.000 -0.015 0.000 0.818 96 A HN 0.463 nan 8.150 nan 0.000 0.445 97 S N -0.303 115.383 115.700 -0.024 0.000 2.419 97 S HA -0.032 4.438 4.470 -0.000 0.000 0.233 97 S C 1.490 176.075 174.600 -0.025 0.000 1.016 97 S CA 1.193 59.378 58.200 -0.025 0.000 0.974 97 S CB -0.342 62.839 63.200 -0.032 0.000 0.786 97 S HN 0.504 nan 8.310 nan 0.000 0.492 98 L N 0.653 121.861 121.223 -0.025 0.000 2.599 98 L HA 0.202 4.542 4.340 -0.000 0.000 0.230 98 L C 1.514 178.374 176.870 -0.017 0.000 1.141 98 L CA 0.282 55.109 54.840 -0.022 0.000 0.877 98 L CB -0.500 41.545 42.059 -0.024 0.000 1.009 98 L HN 0.455 nan 8.230 nan 0.000 0.447 99 G N 0.591 109.382 108.800 -0.016 0.000 2.182 99 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.248 99 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.248 99 G C 0.276 175.168 174.900 -0.012 0.000 1.042 99 G CA 0.147 45.239 45.100 -0.012 0.000 0.775 99 G HN 0.486 nan 8.290 nan 0.000 0.501 100 A N -0.048 122.763 122.820 -0.015 0.000 3.176 100 A HA 0.647 4.967 4.320 -0.000 0.000 0.265 100 A C 1.298 178.873 177.584 -0.016 0.000 0.936 100 A CA 0.774 52.802 52.037 -0.015 0.000 1.033 100 A CB -0.015 18.974 19.000 -0.017 0.000 1.158 100 A HN 0.885 nan 8.150 nan 0.000 0.485 101 K N -0.803 119.589 120.400 -0.013 0.000 2.281 101 K HA -0.088 4.232 4.320 -0.000 0.000 0.203 101 K C 1.339 177.933 176.600 -0.010 0.000 1.046 101 K CA 1.916 58.196 56.287 -0.012 0.000 0.938 101 K CB -0.153 32.342 32.500 -0.009 0.000 0.737 101 K HN 0.374 nan 8.250 nan 0.000 0.458 102 G N 2.278 111.073 108.800 -0.009 0.000 2.777 102 G HA2 0.083 4.043 3.960 -0.000 0.000 0.211 102 G HA3 0.083 4.043 3.960 -0.000 0.000 0.211 102 G C 0.811 175.708 174.900 -0.005 0.000 1.149 102 G CA -0.013 45.083 45.100 -0.006 0.000 0.785 102 G HN 0.463 nan 8.290 nan 0.000 0.536 103 I N 0.041 120.605 120.570 -0.011 0.000 2.779 103 I HA 0.483 4.653 4.170 -0.000 0.000 0.285 103 I C 0.616 176.726 176.117 -0.011 0.000 1.134 103 I CA -1.252 60.040 61.300 -0.013 0.000 1.398 103 I CB 0.732 38.719 38.000 -0.022 0.000 1.404 103 I HN -0.018 nan 8.210 nan 0.000 0.587 104 L N 3.857 125.078 121.223 -0.004 0.000 2.473 104 L HA 0.875 5.215 4.340 -0.000 0.000 0.268 104 L C 0.283 177.139 176.870 -0.025 0.000 1.215 104 L CA 0.526 55.373 54.840 0.012 0.000 0.823 104 L CB -0.067 42.014 42.059 0.037 0.000 1.099 104 L HN 1.038 nan 8.230 nan 0.000 0.483 105 G N 0.938 109.738 108.800 0.000 0.000 2.338 105 G HA2 0.549 4.509 3.960 -0.000 0.000 0.295 105 G HA3 0.549 4.509 3.960 -0.000 0.000 0.295 105 G C -1.527 173.382 174.900 0.015 0.000 1.461 105 G CA -0.321 44.700 45.100 -0.132 0.000 0.817 105 G HN 1.370 nan 8.290 nan 0.000 0.556 106 F N -1.710 118.218 119.950 -0.037 0.000 2.807 106 F HA 0.701 5.228 4.527 -0.000 0.000 0.316 106 F C -1.775 173.995 175.800 -0.051 0.000 1.162 106 F CA -1.400 56.574 58.000 -0.042 0.000 0.910 106 F CB 1.015 39.995 39.000 -0.033 0.000 1.314 106 F HN 0.362 nan 8.300 nan 0.000 0.454 107 D N 2.082 122.622 120.400 0.233 0.000 2.198 107 D HA 0.499 5.139 4.640 -0.000 0.000 0.245 107 D C -1.101 175.334 176.300 0.225 0.000 1.079 107 D CA 0.025 54.097 54.000 0.120 0.000 0.854 107 D CB 2.223 43.036 40.800 0.022 0.000 1.148 107 D HN 0.764 nan 8.370 nan 0.000 0.456 108 L N 1.404 122.726 121.223 0.165 0.000 2.325 108 L HA 0.428 4.768 4.340 -0.000 0.000 0.281 108 L C -0.830 176.086 176.870 0.077 0.000 1.004 108 L CA -0.276 54.654 54.840 0.150 0.000 0.823 108 L CB 1.122 43.299 42.059 0.196 0.000 1.236 108 L HN 0.170 nan 8.230 nan 0.000 0.415 109 S N 3.814 119.538 115.700 0.039 0.000 2.498 109 S HA 0.763 5.233 4.470 -0.000 0.000 0.317 109 S C 0.084 174.687 174.600 0.004 0.000 1.090 109 S CA -0.217 58.001 58.200 0.029 0.000 1.089 109 S CB 1.676 64.891 63.200 0.025 0.000 0.997 109 S HN 0.723 nan 8.310 nan 0.000 0.470 110 A N 2.557 125.404 122.820 0.045 0.000 2.958 110 A HA 0.657 4.977 4.320 -0.000 0.000 0.214 110 A C 0.881 178.531 177.584 0.111 0.000 0.902 110 A CA 0.023 52.098 52.037 0.063 0.000 1.136 110 A CB -0.705 18.356 19.000 0.102 0.000 1.250 110 A HN 1.417 nan 8.150 nan 0.000 0.497 111 G N -0.225 108.618 108.800 0.072 0.000 2.634 111 G HA2 -0.400 3.560 3.960 -0.000 0.000 0.309 111 G HA3 -0.400 3.560 3.960 -0.000 0.000 0.309 111 G C 1.214 176.148 174.900 0.056 0.000 1.265 111 G CA 0.648 45.788 45.100 0.067 0.000 0.998 111 G HN 1.015 nan 8.290 nan 0.000 0.551 112 C N 1.752 121.057 119.300 0.008 0.000 2.618 112 C HA 0.561 5.020 4.460 -0.000 0.000 0.264 112 C C 2.834 177.749 174.990 -0.126 0.000 1.334 112 C CA 1.125 60.024 59.018 -0.198 0.000 1.731 112 C CB -1.159 26.265 27.740 -0.525 0.000 1.852 112 C HN 1.029 nan 8.230 nan 0.000 0.566 113 A N 0.270 123.128 122.820 0.063 0.000 2.308 113 A HA 0.388 4.708 4.320 -0.000 0.000 0.217 113 A C 2.137 179.858 177.584 0.228 0.000 1.216 113 A CA 0.891 53.011 52.037 0.139 0.000 0.864 113 A CB -0.504 18.612 19.000 0.193 0.000 0.902 113 A HN 0.483 nan 8.150 nan 0.000 0.499 114 G N -0.160 108.776 108.800 0.227 0.000 2.469 114 G HA2 -0.293 3.666 3.960 -0.000 0.000 0.219 114 G HA3 -0.293 3.666 3.960 -0.000 0.000 0.219 114 G C 1.344 176.384 174.900 0.233 0.000 1.150 114 G CA 1.354 46.600 45.100 0.243 0.000 0.763 114 G HN 0.523 nan 8.290 nan 0.000 0.561 115 F N 2.329 122.330 119.950 0.084 0.000 2.134 115 F HA 0.051 4.578 4.527 -0.000 0.000 0.299 115 F C 2.583 178.419 175.800 0.059 0.000 1.097 115 F CA 1.606 59.645 58.000 0.064 0.000 1.264 115 F CB -0.472 38.557 39.000 0.048 0.000 1.001 115 F HN 0.115 nan 8.300 nan 0.000 0.479 116 G N -1.021 107.804 108.800 0.042 0.000 2.421 116 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.216 116 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.216 116 G C 1.439 176.249 174.900 -0.150 0.000 1.171 116 G CA 1.066 46.105 45.100 -0.100 0.000 0.775 116 G HN 0.412 nan 8.290 nan 0.000 0.543 117 Y N 1.311 121.594 120.300 -0.028 0.000 2.145 117 Y HA 0.011 4.561 4.550 -0.000 0.000 0.286 117 Y C 3.184 179.053 175.900 -0.051 0.000 1.145 117 Y CA 0.866 58.951 58.100 -0.024 0.000 1.148 117 Y CB -0.680 37.784 38.460 0.007 0.000 0.981 117 Y HN 0.262 nan 8.280 nan 0.000 0.507 118 A N -0.091 122.778 122.820 0.082 0.000 1.902 118 A HA -0.175 4.145 4.320 -0.000 0.000 0.217 118 A C 2.355 179.850 177.584 -0.147 0.000 1.181 118 A CA 1.550 53.575 52.037 -0.020 0.000 0.623 118 A CB -1.131 17.839 19.000 -0.050 0.000 0.818 118 A HN 0.502 nan 8.150 nan 0.000 0.443 119 L N -0.669 120.345 121.223 -0.347 0.000 1.989 119 L HA -0.175 4.164 4.340 -0.000 0.000 0.211 119 L C 2.656 179.432 176.870 -0.157 0.000 1.071 119 L CA 1.756 56.373 54.840 -0.372 0.000 0.749 119 L CB -0.817 40.899 42.059 -0.572 0.000 0.890 119 L HN 0.479 nan 8.230 nan 0.000 0.431 120 G N -1.158 107.582 108.800 -0.100 0.000 2.440 120 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.218 120 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.218 120 G C 1.631 176.540 174.900 0.014 0.000 1.154 120 G CA 0.795 45.879 45.100 -0.025 0.000 0.767 120 G HN 0.573 nan 8.290 nan 0.000 0.552 121 A N 1.116 123.962 122.820 0.042 0.000 1.898 121 A HA 0.312 4.632 4.320 -0.000 0.000 0.216 121 A C 2.817 180.434 177.584 0.055 0.000 1.181 121 A CA 2.165 54.251 52.037 0.081 0.000 0.620 121 A CB -0.759 18.335 19.000 0.157 0.000 0.819 121 A HN 0.761 nan 8.150 nan 0.000 0.442 122 A N -0.081 122.742 122.820 0.006 0.000 1.902 122 A HA 0.165 4.485 4.320 -0.000 0.000 0.217 122 A C 2.504 180.084 177.584 -0.007 0.000 1.181 122 A CA 2.069 54.096 52.037 -0.016 0.000 0.623 122 A CB -1.012 17.951 19.000 -0.061 0.000 0.818 122 A HN 1.035 nan 8.150 nan 0.000 0.443 123 A N 0.087 122.899 122.820 -0.013 0.000 1.902 123 A HA -0.197 4.123 4.320 -0.000 0.000 0.217 123 A C 1.789 179.380 177.584 0.011 0.000 1.181 123 A CA 1.901 53.937 52.037 -0.002 0.000 0.623 123 A CB -0.608 18.389 19.000 -0.006 0.000 0.818 123 A HN 0.467 nan 8.150 nan 0.000 0.443 124 D N -0.756 119.655 120.400 0.019 0.000 2.117 124 D HA -0.163 4.477 4.640 -0.000 0.000 0.197 124 D C 1.915 178.231 176.300 0.027 0.000 0.987 124 D CA 1.488 55.504 54.000 0.026 0.000 0.829 124 D CB -0.356 40.466 40.800 0.035 0.000 0.961 124 D HN 0.501 nan 8.370 nan 0.000 0.460 125 M N 0.073 119.693 119.600 0.034 0.000 2.175 125 M HA -0.099 4.381 4.480 -0.000 0.000 0.264 125 M C 2.010 178.324 176.300 0.023 0.000 1.063 125 M CA 1.073 56.395 55.300 0.037 0.000 1.119 125 M CB 0.080 32.713 32.600 0.055 0.000 1.377 125 M HN -0.063 nan 8.290 nan 0.000 0.415 126 I N -0.371 120.208 120.570 0.015 0.000 2.252 126 I HA -0.280 3.890 4.170 -0.000 0.000 0.245 126 I C 2.384 178.506 176.117 0.009 0.000 1.102 126 I CA 1.111 62.416 61.300 0.008 0.000 1.385 126 I CB -0.396 37.606 38.000 0.003 0.000 1.064 126 I HN 0.260 nan 8.210 nan 0.000 0.414 127 R N 0.574 121.081 120.500 0.011 0.000 2.115 127 R HA -0.076 4.264 4.340 -0.000 0.000 0.230 127 R C 2.244 178.551 176.300 0.011 0.000 1.111 127 R CA 1.324 57.431 56.100 0.011 0.000 0.976 127 R CB -0.542 29.766 30.300 0.014 0.000 0.870 127 R HN 0.425 nan 8.270 nan 0.000 0.445 128 G N -0.588 108.220 108.800 0.014 0.000 2.650 128 G HA2 0.058 4.018 3.960 -0.000 0.000 0.214 128 G HA3 0.058 4.018 3.960 -0.000 0.000 0.214 128 G C 0.911 175.817 174.900 0.011 0.000 1.136 128 G CA 0.556 45.664 45.100 0.013 0.000 0.789 128 G HN 0.471 nan 8.290 nan 0.000 0.536 129 G N -1.158 107.648 108.800 0.010 0.000 2.141 129 G HA2 -0.120 3.840 3.960 -0.000 0.000 0.242 129 G HA3 -0.120 3.840 3.960 -0.000 0.000 0.242 129 G C 1.183 176.089 174.900 0.010 0.000 0.982 129 G CA 0.533 45.638 45.100 0.008 0.000 0.662 129 G HN 1.025 nan 8.290 nan 0.000 0.527 130 G N -0.548 108.261 108.800 0.015 0.000 2.572 130 G HA2 0.608 4.568 3.960 -0.000 0.000 0.216 130 G HA3 0.608 4.568 3.960 -0.000 0.000 0.216 130 G C 0.646 175.557 174.900 0.017 0.000 1.133 130 G CA 1.964 47.075 45.100 0.019 0.000 0.791 130 G HN 1.898 nan 8.290 nan 0.000 0.538 131 A N -2.109 120.718 122.820 0.012 0.000 2.610 131 A HA 0.767 5.087 4.320 -0.000 0.000 0.291 131 A C 0.317 177.902 177.584 0.002 0.000 1.086 131 A CA 0.374 52.414 52.037 0.006 0.000 0.677 131 A CB 0.635 19.636 19.000 0.003 0.000 1.278 131 A HN 0.761 nan 8.150 nan 0.000 0.414 132 A N -0.297 122.522 122.820 -0.002 0.000 2.013 132 A HA 0.576 4.896 4.320 -0.000 0.000 0.204 132 A C 0.716 178.297 177.584 -0.005 0.000 1.262 132 A CA 1.541 53.576 52.037 -0.003 0.000 0.800 132 A CB 0.162 19.160 19.000 -0.004 0.000 0.909 132 A HN 1.071 nan 8.150 nan 0.000 0.472 133 T N 0.874 115.424 114.554 -0.007 0.000 2.921 133 T HA 0.654 5.004 4.350 -0.000 0.000 0.297 133 T C -0.719 173.972 174.700 -0.015 0.000 1.013 133 T CA -0.239 61.856 62.100 -0.008 0.000 0.990 133 T CB 1.428 70.293 68.868 -0.006 0.000 1.023 133 T HN 0.233 nan 8.240 nan 0.000 0.447 134 M N 2.835 122.424 119.600 -0.018 0.000 2.572 134 M HA 0.534 5.014 4.480 -0.000 0.000 0.299 134 M C -1.263 175.021 176.300 -0.027 0.000 1.205 134 M CA -0.892 54.389 55.300 -0.032 0.000 0.876 134 M CB 2.484 35.057 32.600 -0.045 0.000 1.728 134 M HN 0.351 nan 8.290 nan 0.000 0.458 135 L N 1.897 123.097 121.223 -0.040 0.000 2.295 135 L HA 0.634 4.973 4.340 -0.000 0.000 0.285 135 L C -0.910 175.934 176.870 -0.043 0.000 1.035 135 L CA -0.787 54.038 54.840 -0.026 0.000 0.806 135 L CB 1.736 43.778 42.059 -0.028 0.000 1.214 135 L HN 0.385 nan 8.230 nan 0.000 0.426 136 V N 4.444 124.358 119.914 0.001 0.000 2.443 136 V HA 0.417 4.537 4.120 -0.000 0.000 0.293 136 V C -0.599 175.567 176.094 0.121 0.000 1.021 136 V CA -0.639 61.665 62.300 0.007 0.000 0.848 136 V CB 2.177 33.969 31.823 -0.051 0.000 0.998 136 V HN 0.434 nan 8.190 nan 0.000 0.424 137 V N 4.738 124.707 119.914 0.092 0.000 2.483 137 V HA 0.865 4.985 4.120 -0.000 0.000 0.297 137 V C 0.385 176.558 176.094 0.132 0.000 1.027 137 V CA 0.021 62.390 62.300 0.115 0.000 0.855 137 V CB 1.734 33.582 31.823 0.043 0.000 0.995 137 V HN 0.934 nan 8.190 nan 0.000 0.424 138 G N 3.560 112.463 108.800 0.171 0.000 2.338 138 G HA2 0.569 4.529 3.960 -0.000 0.000 0.298 138 G HA3 0.569 4.529 3.960 -0.000 0.000 0.298 138 G C -0.378 174.562 174.900 0.068 0.000 1.140 138 G CA -0.113 45.067 45.100 0.132 0.000 0.860 138 G HN 0.926 nan 8.290 nan 0.000 0.470 139 T N 0.634 115.221 114.554 0.055 0.000 2.933 139 T HA 0.592 4.942 4.350 -0.000 0.000 0.305 139 T C -1.605 173.115 174.700 0.034 0.000 1.092 139 T CA -0.541 61.586 62.100 0.045 0.000 1.008 139 T CB 2.101 70.985 68.868 0.027 0.000 1.102 139 T HN 0.478 nan 8.240 nan 0.000 0.469 140 E N 2.031 122.259 120.200 0.047 0.000 2.307 140 E HA 0.354 4.704 4.350 -0.000 0.000 0.280 140 E C -1.468 175.165 176.600 0.055 0.000 0.900 140 E CA -0.477 55.944 56.400 0.034 0.000 0.790 140 E CB 1.472 31.206 29.700 0.056 0.000 1.261 140 E HN 0.485 nan 8.360 nan 0.000 0.405 141 K N 5.433 125.855 120.400 0.037 0.000 2.484 141 K HA 0.312 4.632 4.320 -0.000 0.000 0.226 141 K C 0.056 176.728 176.600 0.121 0.000 1.031 141 K CA -0.084 56.255 56.287 0.087 0.000 1.026 141 K CB 0.240 32.818 32.500 0.130 0.000 1.412 141 K HN 0.599 nan 8.250 nan 0.000 0.492 142 L N 1.347 122.606 121.223 0.060 0.000 2.375 142 L HA -0.086 4.254 4.340 -0.000 0.000 0.215 142 L C 2.143 178.991 176.870 -0.037 0.000 1.108 142 L CA 0.552 55.415 54.840 0.039 0.000 0.830 142 L CB -0.017 42.061 42.059 0.032 0.000 0.959 142 L HN 0.580 nan 8.230 nan 0.000 0.457 143 S N 0.471 116.035 115.700 -0.227 0.000 2.374 143 S HA -0.123 4.347 4.470 -0.000 0.000 0.227 143 S C -0.514 173.932 174.600 -0.258 0.000 1.037 143 S CA 1.087 58.948 58.200 -0.565 0.000 1.024 143 S CB -1.948 60.435 63.200 -1.363 0.000 0.861 143 S HN 0.266 nan 8.310 nan 0.000 0.456 144 P HA 0.024 nan 4.420 nan 0.000 0.226 144 P C 1.514 178.806 177.300 -0.012 0.000 1.153 144 P CA 1.468 64.523 63.100 -0.076 0.000 0.777 144 P CB -0.486 31.134 31.700 -0.134 0.000 0.794 145 T N -4.025 110.551 114.554 0.037 0.000 3.129 145 T HA 0.132 4.482 4.350 -0.000 0.000 0.251 145 T C 0.697 175.531 174.700 0.224 0.000 1.117 145 T CA -0.020 62.140 62.100 0.100 0.000 1.034 145 T CB -0.774 68.145 68.868 0.084 0.000 0.968 145 T HN -0.043 nan 8.240 nan 0.000 0.526 146 I N 2.804 123.470 120.570 0.160 0.000 2.416 146 I HA 0.221 4.391 4.170 -0.000 0.000 0.288 146 I C -0.033 176.071 176.117 -0.021 0.000 1.051 146 I CA -0.615 60.751 61.300 0.111 0.000 1.375 146 I CB 0.811 38.864 38.000 0.087 0.000 1.407 146 I HN 0.087 nan 8.210 nan 0.000 0.516 147 D N 7.573 127.764 120.400 -0.350 0.000 2.352 147 D HA 0.088 4.728 4.640 -0.000 0.000 0.245 147 D C 0.872 176.959 176.300 -0.355 0.000 1.224 147 D CA -0.227 53.237 54.000 -0.892 0.000 0.879 147 D CB 0.854 40.997 40.800 -1.095 0.000 1.057 147 D HN 0.322 nan 8.370 nan 0.000 0.491 148 M N 3.204 122.629 119.600 -0.291 0.000 2.632 148 M HA -0.114 4.366 4.480 -0.000 0.000 0.256 148 M C 0.400 176.478 176.300 -0.370 0.000 1.080 148 M CA 0.759 55.900 55.300 -0.265 0.000 1.084 148 M CB -0.604 31.830 32.600 -0.277 0.000 1.439 148 M HN 0.553 nan 8.290 nan 0.000 0.509 149 Y N -1.065 119.142 120.300 -0.155 0.000 2.478 149 Y HA 0.097 4.646 4.550 -0.000 0.000 0.261 149 Y C 0.907 176.754 175.900 -0.089 0.000 1.127 149 Y CA -0.582 57.455 58.100 -0.106 0.000 1.288 149 Y CB 0.221 38.616 38.460 -0.107 0.000 1.084 149 Y HN 0.072 nan 8.280 nan 0.000 0.530 150 D N 1.575 121.971 120.400 -0.007 0.000 2.383 150 D HA 0.096 4.736 4.640 -0.000 0.000 0.245 150 D C 1.340 177.657 176.300 0.029 0.000 1.263 150 D CA 0.180 54.179 54.000 -0.001 0.000 0.936 150 D CB 0.643 41.415 40.800 -0.046 0.000 1.053 150 D HN 0.364 nan 8.370 nan 0.000 0.507 151 R N 2.588 123.139 120.500 0.085 0.000 2.339 151 R HA 0.099 4.438 4.340 -0.000 0.000 0.199 151 R C 1.752 178.227 176.300 0.292 0.000 1.018 151 R CA 0.985 57.189 56.100 0.174 0.000 1.036 151 R CB -0.694 29.677 30.300 0.119 0.000 0.899 151 R HN 0.496 nan 8.270 nan 0.000 0.473 152 G N 0.397 109.274 108.800 0.129 0.000 2.595 152 G HA2 -0.069 3.891 3.960 -0.000 0.000 0.213 152 G HA3 -0.069 3.891 3.960 -0.000 0.000 0.213 152 G C 1.039 175.821 174.900 -0.197 0.000 1.141 152 G CA 0.793 45.952 45.100 0.097 0.000 0.806 152 G HN 0.715 nan 8.290 nan 0.000 0.530 153 N N -0.921 117.572 118.700 -0.345 0.000 2.011 153 N HA -0.072 4.668 4.740 -0.000 0.000 0.228 153 N C 1.672 176.859 175.510 -0.538 0.000 1.378 153 N CA 0.619 53.355 53.050 -0.523 0.000 0.852 153 N CB -0.980 37.447 38.487 -0.101 0.000 1.111 153 N HN 0.226 nan 8.380 nan 0.000 0.497 154 C N 0.410 119.500 119.300 -0.351 0.000 2.409 154 C HA 0.095 4.555 4.460 -0.000 0.000 0.284 154 C C 1.804 176.787 174.990 -0.012 0.000 1.354 154 C CA 0.295 59.258 59.018 -0.091 0.000 1.787 154 C CB -2.054 25.685 27.740 -0.002 0.000 1.900 154 C HN 0.425 nan 8.230 nan 0.000 0.520 155 F N -0.742 119.238 119.950 0.050 0.000 2.727 155 F HA 0.496 5.023 4.527 -0.000 0.000 0.302 155 F C 1.684 177.463 175.800 -0.036 0.000 1.097 155 F CA -0.538 57.483 58.000 0.034 0.000 1.330 155 F CB -0.867 38.172 39.000 0.066 0.000 1.084 155 F HN 0.137 nan 8.300 nan 0.000 0.578 156 I N -0.650 119.715 120.570 -0.342 0.000 2.556 156 I HA 0.049 4.219 4.170 -0.000 0.000 0.251 156 I C 0.361 176.225 176.117 -0.422 0.000 1.105 156 I CA 0.340 61.339 61.300 -0.501 0.000 1.436 156 I CB -0.043 37.357 38.000 -1.000 0.000 1.139 156 I HN -0.101 nan 8.210 nan 0.000 0.438 157 F N 1.050 120.980 119.950 -0.034 0.000 2.379 157 F HA 0.585 5.112 4.527 -0.000 0.000 0.332 157 F C 0.442 176.328 175.800 0.144 0.000 1.096 157 F CA -0.592 57.413 58.000 0.007 0.000 1.105 157 F CB 0.979 39.970 39.000 -0.015 0.000 1.189 157 F HN -0.063 nan 8.300 nan 0.000 0.515 158 A N 1.380 124.401 122.820 0.335 0.000 2.567 158 A HA 0.677 4.997 4.320 -0.000 0.000 0.289 158 A C -1.807 175.912 177.584 0.226 0.000 1.177 158 A CA -0.906 51.342 52.037 0.351 0.000 0.694 158 A CB 1.305 20.487 19.000 0.303 0.000 1.292 158 A HN 0.546 nan 8.150 nan 0.000 0.425 159 D N -0.652 119.889 120.400 0.235 0.000 2.198 159 D HA 0.720 5.360 4.640 -0.000 0.000 0.247 159 D C 0.154 176.537 176.300 0.138 0.000 1.010 159 D CA 0.764 54.861 54.000 0.161 0.000 0.880 159 D CB 1.766 42.660 40.800 0.157 0.000 1.209 159 D HN 1.206 nan 8.370 nan 0.000 0.451 160 G N -0.980 107.896 108.800 0.128 0.000 2.316 160 G HA2 0.624 4.584 3.960 -0.000 0.000 0.296 160 G HA3 0.624 4.584 3.960 -0.000 0.000 0.296 160 G C -2.002 172.976 174.900 0.130 0.000 1.399 160 G CA -0.242 44.929 45.100 0.118 0.000 0.833 160 G HN 0.627 nan 8.290 nan 0.000 0.565 161 A N -1.140 121.767 122.820 0.145 0.000 2.574 161 A HA 1.104 5.424 4.320 -0.000 0.000 0.297 161 A C -0.369 177.266 177.584 0.085 0.000 1.062 161 A CA 0.314 52.419 52.037 0.114 0.000 0.686 161 A CB 1.526 20.604 19.000 0.131 0.000 1.285 161 A HN 2.592 nan 8.150 nan 0.000 0.403 162 A N 0.290 123.132 122.820 0.036 0.000 2.520 162 A HA 0.953 5.273 4.320 -0.000 0.000 0.298 162 A C -0.430 177.168 177.584 0.024 0.000 1.051 162 A CA 0.110 52.154 52.037 0.012 0.000 0.690 162 A CB 1.322 20.290 19.000 -0.053 0.000 1.281 162 A HN 2.552 nan 8.150 nan 0.000 0.402 163 A N 0.696 123.545 122.820 0.049 0.000 2.380 163 A HA 0.869 5.188 4.320 -0.000 0.000 0.315 163 A C -0.301 177.348 177.584 0.108 0.000 1.101 163 A CA -0.128 51.964 52.037 0.091 0.000 0.771 163 A CB 1.392 20.429 19.000 0.062 0.000 1.287 163 A HN 2.238 nan 8.150 nan 0.000 0.436 164 V N -0.439 119.574 119.914 0.165 0.000 2.769 164 V HA 0.812 4.931 4.120 -0.000 0.000 0.312 164 V C -0.405 175.739 176.094 0.084 0.000 1.061 164 V CA -0.813 61.572 62.300 0.141 0.000 0.931 164 V CB 1.305 33.264 31.823 0.227 0.000 1.010 164 V HN 0.647 nan 8.190 nan 0.000 0.433 165 V N 4.278 124.228 119.914 0.059 0.000 2.432 165 V HA 0.502 4.622 4.120 -0.000 0.000 0.275 165 V C 0.044 176.157 176.094 0.032 0.000 1.043 165 V CA -0.249 62.072 62.300 0.034 0.000 0.925 165 V CB 1.410 33.248 31.823 0.025 0.000 0.985 165 V HN 0.785 nan 8.190 nan 0.000 0.466 166 V N 4.254 124.178 119.914 0.016 0.000 2.495 166 V HA 0.995 5.114 4.120 -0.000 0.000 0.298 166 V C 0.506 176.603 176.094 0.004 0.000 1.031 166 V CA 0.113 62.419 62.300 0.010 0.000 0.871 166 V CB 1.263 33.082 31.823 -0.006 0.000 0.988 166 V HN 1.074 nan 8.190 nan 0.000 0.432 167 G N 2.723 111.527 108.800 0.007 0.000 2.554 167 G HA2 0.465 4.425 3.960 -0.000 0.000 0.306 167 G HA3 0.465 4.425 3.960 -0.000 0.000 0.306 167 G C -1.311 173.590 174.900 0.002 0.000 1.320 167 G CA -0.653 44.448 45.100 0.002 0.000 0.800 167 G HN 0.650 nan 8.290 nan 0.000 0.481 168 E N 0.121 120.319 120.200 -0.004 0.000 2.376 168 E HA 0.433 4.783 4.350 -0.000 0.000 0.266 168 E C 0.126 176.716 176.600 -0.016 0.000 1.009 168 E CA 0.118 56.511 56.400 -0.011 0.000 0.902 168 E CB 0.405 30.094 29.700 -0.018 0.000 0.972 168 E HN 0.591 nan 8.360 nan 0.000 0.439 169 T N 1.460 116.002 114.554 -0.019 0.000 2.916 169 T HA 0.376 4.726 4.350 -0.000 0.000 0.292 169 T C -2.100 172.545 174.700 -0.092 0.000 1.055 169 T CA -1.815 60.267 62.100 -0.029 0.000 1.009 169 T CB 1.554 70.432 68.868 0.017 0.000 1.118 169 T HN 0.206 nan 8.240 nan 0.000 0.497 170 P HA 0.126 nan 4.420 nan 0.000 0.218 170 P C -0.386 176.530 177.300 -0.641 0.000 1.148 170 P CA 0.924 63.754 63.100 -0.450 0.000 0.822 170 P CB -0.027 31.317 31.700 -0.594 0.000 0.784 171 F N -2.411 117.545 119.950 0.011 0.000 2.579 171 F HA 0.442 4.969 4.527 -0.000 0.000 0.324 171 F C 0.653 176.460 175.800 0.012 0.000 1.058 171 F CA -1.544 56.463 58.000 0.011 0.000 0.944 171 F CB 0.781 39.788 39.000 0.011 0.000 1.245 171 F HN -0.473 nan 8.300 nan 0.000 0.477 172 Q N 0.928 120.859 119.800 0.219 0.000 2.255 172 Q HA 0.281 4.621 4.340 -0.000 0.000 0.280 172 Q C 0.542 176.608 176.000 0.109 0.000 1.068 172 Q CA 0.548 56.423 55.803 0.121 0.000 0.911 172 Q CB 0.989 29.783 28.738 0.093 0.000 1.157 172 Q HN 0.803 nan 8.270 nan 0.000 0.380 173 G N 3.921 112.770 108.800 0.083 0.000 3.228 173 G HA2 0.274 4.234 3.960 -0.000 0.000 0.245 173 G HA3 0.274 4.234 3.960 -0.000 0.000 0.245 173 G C -0.075 174.860 174.900 0.059 0.000 1.051 173 G CA -0.151 44.994 45.100 0.075 0.000 0.809 173 G HN 0.569 nan 8.290 nan 0.000 0.531 174 I N 1.446 122.045 120.570 0.049 0.000 2.497 174 I HA 0.395 4.565 4.170 -0.000 0.000 0.284 174 I C 0.684 176.822 176.117 0.034 0.000 1.060 174 I CA -0.993 60.330 61.300 0.038 0.000 1.071 174 I CB 1.943 39.957 38.000 0.023 0.000 1.216 174 I HN 0.023 nan 8.210 nan 0.000 0.442 175 G N 5.894 114.715 108.800 0.035 0.000 2.634 175 G HA2 0.413 4.373 3.960 -0.000 0.000 0.255 175 G HA3 0.413 4.373 3.960 -0.000 0.000 0.255 175 G C -2.633 172.281 174.900 0.025 0.000 1.205 175 G CA -0.962 44.156 45.100 0.031 0.000 0.884 175 G HN 0.287 nan 8.290 nan 0.000 0.549 176 P HA 0.142 nan 4.420 nan 0.000 0.266 176 P C 0.178 177.490 177.300 0.020 0.000 1.195 176 P CA 0.127 63.241 63.100 0.022 0.000 0.768 176 P CB 0.449 32.163 31.700 0.024 0.000 0.838 177 T N 2.323 116.885 114.554 0.015 0.000 2.870 177 T HA 0.210 4.560 4.350 -0.000 0.000 0.300 177 T C 0.176 174.884 174.700 0.014 0.000 0.989 177 T CA -0.064 62.036 62.100 0.001 0.000 1.139 177 T CB 0.104 68.968 68.868 -0.007 0.000 0.920 177 T HN 0.046 nan 8.240 nan 0.000 0.537 178 V N 3.031 122.957 119.914 0.019 0.000 2.378 178 V HA 0.767 4.887 4.120 -0.000 0.000 0.288 178 V C 0.094 176.229 176.094 0.068 0.000 1.016 178 V CA -0.541 61.799 62.300 0.067 0.000 0.840 178 V CB 0.925 32.803 31.823 0.092 0.000 0.994 178 V HN 1.132 nan 8.190 nan 0.000 0.431 179 A N 3.747 126.578 122.820 0.018 0.000 2.594 179 A HA 1.066 5.386 4.320 -0.000 0.000 0.291 179 A C -0.183 177.161 177.584 -0.401 0.000 1.105 179 A CA -0.060 51.838 52.037 -0.232 0.000 0.694 179 A CB 2.226 20.991 19.000 -0.392 0.000 1.291 179 A HN 1.437 nan 8.150 nan 0.000 0.410 180 G N -0.911 107.316 108.800 -0.956 0.000 2.342 180 G HA2 0.648 4.608 3.960 -0.000 0.000 0.297 180 G HA3 0.648 4.608 3.960 -0.000 0.000 0.297 180 G C -1.038 173.485 174.900 -0.627 0.000 1.313 180 G CA 0.355 44.958 45.100 -0.828 0.000 0.830 180 G HN 1.403 nan 8.290 nan 0.000 0.506 181 S N -1.042 114.576 115.700 -0.138 0.000 2.671 181 S HA 0.732 5.202 4.470 -0.000 0.000 0.277 181 S C -1.998 172.707 174.600 0.175 0.000 1.165 181 S CA -0.623 57.616 58.200 0.064 0.000 0.822 181 S CB 2.328 65.537 63.200 0.014 0.000 1.150 181 S HN 0.750 nan 8.310 nan 0.000 0.479 182 D N 0.214 120.643 120.400 0.049 0.000 2.364 182 D HA 0.370 5.010 4.640 -0.000 0.000 0.251 182 D C 0.902 177.147 176.300 -0.090 0.000 1.282 182 D CA -0.370 53.622 54.000 -0.014 0.000 0.927 182 D CB 0.478 41.236 40.800 -0.070 0.000 1.267 182 D HN 0.641 nan 8.370 nan 0.000 0.531 183 G N 1.683 110.458 108.800 -0.042 0.000 2.498 183 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.219 183 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.219 183 G C 1.084 175.954 174.900 -0.051 0.000 1.119 183 G CA 0.367 45.437 45.100 -0.049 0.000 0.766 183 G HN 0.436 nan 8.290 nan 0.000 0.552 184 E N 0.181 120.355 120.200 -0.044 0.000 2.358 184 E HA -0.038 4.312 4.350 -0.000 0.000 0.195 184 E C 1.503 178.070 176.600 -0.055 0.000 1.010 184 E CA 0.487 56.865 56.400 -0.035 0.000 0.856 184 E CB 0.115 29.805 29.700 -0.015 0.000 0.795 184 E HN 0.578 nan 8.360 nan 0.000 0.504 185 Q N -0.426 119.314 119.800 -0.101 0.000 2.186 185 Q HA 0.300 4.640 4.340 -0.000 0.000 0.241 185 Q C 1.345 177.267 176.000 -0.131 0.000 0.849 185 Q CA -0.150 55.578 55.803 -0.126 0.000 1.053 185 Q CB 0.961 29.574 28.738 -0.209 0.000 1.146 185 Q HN 0.104 nan 8.270 nan 0.000 0.475 186 A N 0.961 123.724 122.820 -0.095 0.000 2.024 186 A HA -0.232 4.088 4.320 -0.000 0.000 0.220 186 A C 1.789 179.343 177.584 -0.051 0.000 1.164 186 A CA 1.994 53.985 52.037 -0.077 0.000 0.643 186 A CB -0.770 18.198 19.000 -0.055 0.000 0.806 186 A HN 0.591 nan 8.150 nan 0.000 0.451 187 D N -0.666 119.711 120.400 -0.040 0.000 2.363 187 D HA 0.372 5.011 4.640 -0.000 0.000 0.220 187 D C 1.849 178.148 176.300 -0.002 0.000 0.994 187 D CA 1.214 55.203 54.000 -0.019 0.000 0.890 187 D CB -0.467 40.325 40.800 -0.013 0.000 0.906 187 D HN 0.704 nan 8.370 nan 0.000 0.530 188 A N -0.106 122.706 122.820 -0.013 0.000 1.930 188 A HA 0.361 4.681 4.320 -0.000 0.000 0.217 188 A C 1.083 178.712 177.584 0.074 0.000 1.175 188 A CA 0.697 52.745 52.037 0.019 0.000 0.627 188 A CB 0.070 19.056 19.000 -0.023 0.000 0.815 188 A HN 0.542 nan 8.150 nan 0.000 0.443 189 I N 0.029 120.639 120.570 0.066 0.000 2.468 189 I HA 0.426 4.596 4.170 -0.000 0.000 0.285 189 I C -0.483 175.663 176.117 0.049 0.000 1.039 189 I CA -0.624 60.747 61.300 0.118 0.000 1.074 189 I CB 1.777 39.898 38.000 0.203 0.000 1.228 189 I HN 0.431 nan 8.210 nan 0.000 0.436 190 R N 4.361 124.878 120.500 0.028 0.000 2.663 190 R HA 0.408 4.748 4.340 -0.000 0.000 0.267 190 R C -1.433 174.836 176.300 -0.053 0.000 1.038 190 R CA -0.970 55.118 56.100 -0.019 0.000 0.886 190 R CB 1.688 31.975 30.300 -0.022 0.000 1.249 190 R HN 0.564 nan 8.270 nan 0.000 0.463 191 Q N 1.791 121.529 119.800 -0.102 0.000 2.297 191 Q HA 0.005 4.345 4.340 -0.000 0.000 0.267 191 Q C 0.023 175.919 176.000 -0.173 0.000 1.006 191 Q CA 0.091 55.783 55.803 -0.185 0.000 0.896 191 Q CB 1.010 29.571 28.738 -0.295 0.000 1.186 191 Q HN 0.742 nan 8.270 nan 0.000 0.392 192 D N 4.329 124.633 120.400 -0.160 0.000 2.194 192 D HA -0.040 4.600 4.640 -0.000 0.000 0.204 192 D C 0.265 176.482 176.300 -0.137 0.000 0.964 192 D CA 0.886 54.822 54.000 -0.108 0.000 0.846 192 D CB 0.145 40.916 40.800 -0.048 0.000 0.962 192 D HN 0.467 nan 8.370 nan 0.000 0.490 193 I N 1.450 121.883 120.570 -0.228 0.000 2.466 193 I HA 0.186 4.356 4.170 -0.000 0.000 0.289 193 I C -0.799 175.143 176.117 -0.292 0.000 1.026 193 I CA -1.328 59.851 61.300 -0.202 0.000 1.078 193 I CB 1.990 39.885 38.000 -0.174 0.000 1.249 193 I HN -0.141 nan 8.210 nan 0.000 0.429 194 D N 3.459 123.755 120.400 -0.173 0.000 2.399 194 D HA 0.009 4.649 4.640 -0.000 0.000 0.241 194 D C 0.606 176.884 176.300 -0.036 0.000 1.133 194 D CA -0.204 53.695 54.000 -0.168 0.000 0.890 194 D CB 0.826 41.595 40.800 -0.051 0.000 1.201 194 D HN 0.489 nan 8.370 nan 0.000 0.432 195 W N 1.025 122.372 121.300 0.079 0.000 2.342 195 W HA -0.132 4.528 4.660 -0.000 0.000 0.297 195 W C 1.776 178.373 176.519 0.129 0.000 1.213 195 W CA -0.360 57.070 57.345 0.141 0.000 1.251 195 W CB -0.146 29.372 29.460 0.098 0.000 1.136 195 W HN 0.417 nan 8.180 nan 0.000 0.526 196 I N -0.076 120.668 120.570 0.289 0.000 2.233 196 I HA -0.207 3.963 4.170 -0.000 0.000 0.243 196 I C 2.213 178.398 176.117 0.113 0.000 1.093 196 I CA 1.558 62.952 61.300 0.158 0.000 1.380 196 I CB -1.722 36.341 38.000 0.105 0.000 1.067 196 I HN -0.062 nan 8.210 nan 0.000 0.413 197 T N 1.574 116.195 114.554 0.113 0.000 2.720 197 T HA -0.225 4.124 4.350 -0.000 0.000 0.268 197 T C 1.750 176.529 174.700 0.132 0.000 1.037 197 T CA 1.527 63.680 62.100 0.088 0.000 1.144 197 T CB -0.531 68.375 68.868 0.063 0.000 0.864 197 T HN 0.242 nan 8.240 nan 0.000 0.444 198 F N 2.500 122.463 119.950 0.021 0.000 2.095 198 F HA -0.012 4.515 4.527 -0.000 0.000 0.298 198 F C 2.451 178.281 175.800 0.050 0.000 1.104 198 F CA 0.915 58.932 58.000 0.029 0.000 1.232 198 F CB -1.021 38.006 39.000 0.045 0.000 0.987 198 F HN 0.148 nan 8.300 nan 0.000 0.475 199 A N -0.044 122.671 122.820 -0.176 0.000 1.933 199 A HA -0.233 4.087 4.320 -0.000 0.000 0.218 199 A C 2.112 179.583 177.584 -0.189 0.000 1.175 199 A CA 1.833 53.697 52.037 -0.287 0.000 0.628 199 A CB -0.858 18.080 19.000 -0.104 0.000 0.814 199 A HN 0.648 nan 8.150 nan 0.000 0.444 200 Q N -0.856 118.894 119.800 -0.084 0.000 2.435 200 Q HA 0.010 4.350 4.340 -0.000 0.000 0.207 200 Q C 0.964 176.932 176.000 -0.053 0.000 0.956 200 Q CA 0.845 56.616 55.803 -0.054 0.000 0.917 200 Q CB 0.094 28.823 28.738 -0.015 0.000 0.997 200 Q HN 0.728 nan 8.270 nan 0.000 0.497 201 N N 0.049 118.712 118.700 -0.061 0.000 3.192 201 N HA 0.159 4.899 4.740 -0.000 0.000 0.177 201 N C -0.084 175.402 175.510 -0.040 0.000 1.460 201 N CA -0.028 53.008 53.050 -0.025 0.000 1.146 201 N CB 0.676 39.181 38.487 0.029 0.000 1.095 201 N HN -0.001 nan 8.380 nan 0.000 0.559 202 R N 1.056 121.433 120.500 -0.204 0.000 2.854 202 R HA 0.659 4.999 4.340 -0.000 0.000 0.271 202 R C -3.082 172.685 176.300 -0.889 0.000 0.994 202 R CA -1.449 54.163 56.100 -0.813 0.000 0.945 202 R CB 0.925 30.772 30.300 -0.755 0.000 1.194 202 R HN -0.014 nan 8.270 nan 0.000 0.476 203 P HA 0.232 nan 4.420 nan 0.000 0.275 203 P C -1.342 175.407 177.300 -0.917 0.000 1.227 203 P CA -0.108 62.476 63.100 -0.860 0.000 0.781 203 P CB 0.326 31.384 31.700 -1.071 0.000 0.906 204 F N 0.035 119.826 119.950 -0.265 0.000 2.629 204 F HA 0.364 4.891 4.527 -0.000 0.000 0.316 204 F C 0.064 175.774 175.800 -0.149 0.000 1.081 204 F CA -1.235 56.664 58.000 -0.168 0.000 0.954 204 F CB 1.195 40.141 39.000 -0.091 0.000 1.337 204 F HN -0.007 nan 8.300 nan 0.000 0.474 205 V N 4.024 124.005 119.914 0.111 0.000 2.585 205 V HA 0.376 4.496 4.120 -0.000 0.000 0.296 205 V C -0.503 175.638 176.094 0.078 0.000 1.035 205 V CA -0.077 62.228 62.300 0.008 0.000 1.084 205 V CB 0.152 31.887 31.823 -0.146 0.000 0.953 205 V HN 0.557 nan 8.190 nan 0.000 0.483 206 R N 5.476 126.016 120.500 0.066 0.000 2.750 206 R HA 0.674 5.014 4.340 -0.000 0.000 0.281 206 R C -1.339 175.044 176.300 0.137 0.000 0.972 206 R CA -0.835 55.322 56.100 0.095 0.000 0.912 206 R CB 1.792 32.130 30.300 0.062 0.000 1.187 206 R HN 0.666 nan 8.270 nan 0.000 0.464 207 L N 1.208 122.526 121.223 0.159 0.000 2.439 207 L HA 0.383 4.723 4.340 -0.000 0.000 0.270 207 L C -0.766 176.200 176.870 0.159 0.000 0.972 207 L CA -0.227 54.737 54.840 0.208 0.000 0.836 207 L CB 1.955 44.187 42.059 0.288 0.000 1.255 207 L HN 0.405 nan 8.230 nan 0.000 0.404 208 E N 4.284 124.572 120.200 0.147 0.000 1.924 208 E HA 0.247 4.597 4.350 -0.000 0.000 0.261 208 E C 1.043 177.737 176.600 0.157 0.000 1.088 208 E CA 0.329 56.803 56.400 0.123 0.000 0.909 208 E CB 1.099 30.852 29.700 0.088 0.000 1.112 208 E HN 0.915 nan 8.360 nan 0.000 0.425 209 G N 4.155 113.059 108.800 0.174 0.000 2.553 209 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.218 209 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.218 209 G C -0.840 174.188 174.900 0.214 0.000 1.195 209 G CA 0.539 45.770 45.100 0.219 0.000 0.779 209 G HN 0.392 nan 8.290 nan 0.000 0.577 210 P HA -0.098 nan 4.420 nan 0.000 0.215 210 P C 2.249 179.648 177.300 0.164 0.000 1.157 210 P CA 2.216 65.383 63.100 0.112 0.000 0.874 210 P CB -0.252 31.485 31.700 0.062 0.000 0.790 211 A N -0.781 122.124 122.820 0.141 0.000 1.908 211 A HA -0.172 4.148 4.320 -0.000 0.000 0.218 211 A C 2.352 180.043 177.584 0.178 0.000 1.181 211 A CA 2.007 54.128 52.037 0.139 0.000 0.627 211 A CB -1.700 17.352 19.000 0.087 0.000 0.818 211 A HN 0.049 nan 8.150 nan 0.000 0.445 212 V N -1.506 118.512 119.914 0.173 0.000 2.307 212 V HA -0.211 3.908 4.120 -0.000 0.000 0.245 212 V C 2.237 178.419 176.094 0.147 0.000 1.045 212 V CA 1.948 64.347 62.300 0.165 0.000 1.024 212 V CB -0.967 30.909 31.823 0.088 0.000 0.651 212 V HN 0.609 nan 8.190 nan 0.000 0.449 213 F N 0.988 120.942 119.950 0.007 0.000 2.065 213 F HA -0.271 4.256 4.527 -0.000 0.000 0.298 213 F C 2.758 178.443 175.800 -0.192 0.000 1.112 213 F CA 2.404 60.353 58.000 -0.085 0.000 1.212 213 F CB -0.147 38.826 39.000 -0.044 0.000 0.975 213 F HN -0.077 nan 8.300 nan 0.000 0.476 214 R N -0.797 119.851 120.500 0.247 0.000 2.081 214 R HA -0.245 4.095 4.340 -0.000 0.000 0.235 214 R C 2.208 178.583 176.300 0.126 0.000 1.131 214 R CA 1.945 58.147 56.100 0.170 0.000 0.960 214 R CB -0.868 29.616 30.300 0.308 0.000 0.856 214 R HN 0.560 nan 8.270 nan 0.000 0.436 215 W N 0.763 122.042 121.300 -0.034 0.000 2.378 215 W HA -0.084 4.576 4.660 -0.000 0.000 0.313 215 W C 2.028 178.424 176.519 -0.205 0.000 1.197 215 W CA 1.985 59.295 57.345 -0.058 0.000 1.304 215 W CB -0.583 28.858 29.460 -0.031 0.000 1.148 215 W HN 0.167 nan 8.180 nan 0.000 0.494 216 A N 0.879 123.440 122.820 -0.431 0.000 1.858 216 A HA -0.051 4.269 4.320 -0.000 0.000 0.216 216 A C 2.136 179.209 177.584 -0.850 0.000 1.190 216 A CA 2.790 54.249 52.037 -0.962 0.000 0.617 216 A CB -1.653 16.699 19.000 -1.081 0.000 0.827 216 A HN 0.469 nan 8.150 nan 0.000 0.443 217 A N -1.488 120.858 122.820 -0.790 0.000 1.940 217 A HA 0.019 4.339 4.320 -0.000 0.000 0.219 217 A C 1.721 178.963 177.584 -0.569 0.000 1.176 217 A CA 1.731 53.290 52.037 -0.796 0.000 0.631 217 A CB -0.595 17.777 19.000 -1.047 0.000 0.814 217 A HN 0.499 nan 8.150 nan 0.000 0.446 218 F N -1.209 118.601 119.950 -0.234 0.000 2.731 218 F HA 0.259 4.785 4.527 -0.000 0.000 0.298 218 F C 1.990 177.646 175.800 -0.239 0.000 1.106 218 F CA 0.270 58.164 58.000 -0.176 0.000 1.329 218 F CB 0.289 39.241 39.000 -0.081 0.000 1.100 218 F HN 0.036 nan 8.300 nan 0.000 0.592 219 K N -0.781 119.462 120.400 -0.261 0.000 2.365 219 K HA 0.204 4.523 4.320 -0.000 0.000 0.195 219 K C 1.721 178.029 176.600 -0.487 0.000 1.079 219 K CA 0.365 56.429 56.287 -0.372 0.000 0.979 219 K CB 0.105 32.289 32.500 -0.527 0.000 0.929 219 K HN 0.151 nan 8.250 nan 0.000 0.523 220 M N 0.494 119.750 119.600 -0.574 0.000 2.476 220 M HA 0.010 4.490 4.480 -0.000 0.000 0.262 220 M C 2.003 178.118 176.300 -0.308 0.000 1.079 220 M CA 0.859 55.852 55.300 -0.511 0.000 1.104 220 M CB -1.199 31.065 32.600 -0.561 0.000 1.409 220 M HN 0.138 nan 8.290 nan 0.000 0.467 221 G N 0.624 109.272 108.800 -0.253 0.000 2.421 221 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.216 221 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.216 221 G C 1.215 176.013 174.900 -0.169 0.000 1.171 221 G CA 0.784 45.772 45.100 -0.186 0.000 0.775 221 G HN 0.346 nan 8.290 nan 0.000 0.543 222 D N 0.140 120.437 120.400 -0.172 0.000 2.178 222 D HA -0.069 4.571 4.640 -0.000 0.000 0.202 222 D C 2.762 178.970 176.300 -0.153 0.000 0.974 222 D CA 0.524 54.439 54.000 -0.142 0.000 0.841 222 D CB -0.223 40.501 40.800 -0.126 0.000 0.953 222 D HN 0.206 nan 8.370 nan 0.000 0.478 223 V N 0.994 120.767 119.914 -0.235 0.000 2.295 223 V HA -0.161 3.959 4.120 -0.000 0.000 0.246 223 V C 2.591 178.621 176.094 -0.106 0.000 1.049 223 V CA 2.030 64.196 62.300 -0.223 0.000 1.024 223 V CB -1.005 30.561 31.823 -0.427 0.000 0.648 223 V HN 0.229 nan 8.190 nan 0.000 0.447 224 G N -0.458 108.274 108.800 -0.114 0.000 2.440 224 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.218 224 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.218 224 G C 1.772 176.625 174.900 -0.078 0.000 1.154 224 G CA 0.788 45.839 45.100 -0.081 0.000 0.767 224 G HN 0.414 nan 8.290 nan 0.000 0.552 225 R N -0.212 120.233 120.500 -0.092 0.000 2.081 225 R HA 0.044 4.384 4.340 -0.000 0.000 0.235 225 R C 2.852 179.126 176.300 -0.043 0.000 1.131 225 R CA 0.950 57.007 56.100 -0.072 0.000 0.960 225 R CB -0.224 30.032 30.300 -0.074 0.000 0.856 225 R HN 0.263 nan 8.270 nan 0.000 0.436 226 R N -0.022 120.457 120.500 -0.035 0.000 2.081 226 R HA -0.081 4.259 4.340 -0.000 0.000 0.235 226 R C 2.260 178.563 176.300 0.005 0.000 1.131 226 R CA 1.406 57.501 56.100 -0.008 0.000 0.960 226 R CB -0.293 30.011 30.300 0.007 0.000 0.856 226 R HN 0.199 nan 8.270 nan 0.000 0.436 227 A N 0.848 123.672 122.820 0.006 0.000 1.930 227 A HA -0.125 4.195 4.320 -0.000 0.000 0.217 227 A C 2.150 179.740 177.584 0.011 0.000 1.175 227 A CA 1.149 53.197 52.037 0.019 0.000 0.627 227 A CB -0.311 18.708 19.000 0.032 0.000 0.815 227 A HN 0.176 nan 8.150 nan 0.000 0.443 228 M N -0.704 118.893 119.600 -0.005 0.000 2.132 228 M HA -0.123 4.357 4.480 -0.000 0.000 0.263 228 M C 1.532 177.828 176.300 -0.007 0.000 1.065 228 M CA 1.439 56.733 55.300 -0.010 0.000 1.122 228 M CB -0.496 32.086 32.600 -0.030 0.000 1.365 228 M HN 0.301 nan 8.290 nan 0.000 0.411 229 D N 0.702 121.096 120.400 -0.009 0.000 2.097 229 D HA -0.109 4.531 4.640 -0.000 0.000 0.195 229 D C 2.000 178.302 176.300 0.003 0.000 0.989 229 D CA 1.695 55.692 54.000 -0.006 0.000 0.827 229 D CB -0.111 40.685 40.800 -0.007 0.000 0.966 229 D HN 0.325 nan 8.370 nan 0.000 0.456 230 A N 0.972 123.797 122.820 0.009 0.000 1.933 230 A HA -0.060 4.260 4.320 -0.000 0.000 0.218 230 A C 2.216 179.809 177.584 0.015 0.000 1.175 230 A CA 2.057 54.102 52.037 0.015 0.000 0.628 230 A CB -0.502 18.510 19.000 0.021 0.000 0.814 230 A HN 0.239 nan 8.150 nan 0.000 0.444 231 A N -1.669 121.160 122.820 0.014 0.000 2.206 231 A HA 0.391 4.711 4.320 -0.000 0.000 0.211 231 A C 1.812 179.402 177.584 0.010 0.000 1.158 231 A CA 1.215 53.262 52.037 0.016 0.000 0.761 231 A CB -1.056 17.955 19.000 0.019 0.000 0.801 231 A HN 1.927 nan 8.150 nan 0.000 0.473 232 G N -0.795 108.008 108.800 0.005 0.000 2.198 232 G HA2 -0.110 3.850 3.960 -0.000 0.000 0.260 232 G HA3 -0.110 3.850 3.960 -0.000 0.000 0.260 232 G C 0.277 175.174 174.900 -0.004 0.000 1.025 232 G CA 0.750 45.850 45.100 0.001 0.000 0.769 232 G HN 1.783 nan 8.290 nan 0.000 0.507 233 V N -3.726 116.185 119.914 -0.005 0.000 2.919 233 V HA 0.917 5.037 4.120 -0.000 0.000 0.316 233 V C 0.362 176.446 176.094 -0.017 0.000 1.077 233 V CA -1.812 60.481 62.300 -0.010 0.000 0.977 233 V CB 1.614 33.433 31.823 -0.006 0.000 1.039 233 V HN 0.372 nan 8.190 nan 0.000 0.441 234 R N 2.414 122.902 120.500 -0.020 0.000 2.536 234 R HA 0.442 4.782 4.340 -0.000 0.000 0.279 234 R C -1.958 174.321 176.300 -0.035 0.000 1.001 234 R CA -1.694 54.390 56.100 -0.027 0.000 1.027 234 R CB 1.027 31.312 30.300 -0.025 0.000 1.096 234 R HN 0.470 nan 8.270 nan 0.000 0.502 235 P HA -0.248 nan 4.420 nan 0.000 0.216 235 P C 0.568 177.836 177.300 -0.052 0.000 1.154 235 P CA 1.493 64.554 63.100 -0.065 0.000 0.865 235 P CB 0.039 31.694 31.700 -0.076 0.000 0.789 236 D N -0.747 119.629 120.400 -0.040 0.000 2.378 236 D HA -0.177 4.463 4.640 -0.000 0.000 0.222 236 D C 1.425 177.711 176.300 -0.022 0.000 0.980 236 D CA 0.839 54.821 54.000 -0.030 0.000 0.907 236 D CB -0.487 40.298 40.800 -0.026 0.000 0.899 236 D HN 0.323 nan 8.370 nan 0.000 0.527 237 Q N -0.316 119.471 119.800 -0.022 0.000 2.402 237 Q HA 0.108 4.448 4.340 -0.000 0.000 0.206 237 Q C 0.471 176.467 176.000 -0.007 0.000 0.919 237 Q CA -0.178 55.616 55.803 -0.015 0.000 0.923 237 Q CB 0.773 29.501 28.738 -0.016 0.000 1.048 237 Q HN 0.270 nan 8.270 nan 0.000 0.515 238 I N 2.333 122.897 120.570 -0.009 0.000 2.598 238 I HA -0.099 4.070 4.170 -0.000 0.000 0.284 238 I C 0.706 176.835 176.117 0.020 0.000 1.140 238 I CA 0.656 61.961 61.300 0.007 0.000 1.420 238 I CB 0.497 38.493 38.000 -0.006 0.000 1.387 238 I HN 0.117 nan 8.210 nan 0.000 0.553 239 D N 5.061 125.482 120.400 0.034 0.000 2.262 239 D HA 0.066 4.706 4.640 -0.000 0.000 0.212 239 D C 0.290 176.625 176.300 0.058 0.000 0.964 239 D CA 1.076 55.098 54.000 0.037 0.000 0.875 239 D CB 0.794 41.612 40.800 0.031 0.000 0.996 239 D HN 0.238 nan 8.370 nan 0.000 0.497 240 V N 1.045 121.008 119.914 0.081 0.000 2.686 240 V HA 0.320 4.440 4.120 -0.000 0.000 0.306 240 V C -1.062 175.147 176.094 0.191 0.000 1.065 240 V CA -1.015 61.349 62.300 0.106 0.000 0.894 240 V CB 2.714 34.580 31.823 0.072 0.000 1.004 240 V HN -0.022 nan 8.190 nan 0.000 0.424 241 F N 4.887 124.843 119.950 0.010 0.000 2.427 241 F HA 0.698 5.226 4.527 0.001 0.000 0.348 241 F C -0.465 175.346 175.800 0.018 0.000 1.125 241 F CA -0.681 57.326 58.000 0.013 0.000 0.989 241 F CB 1.517 40.520 39.000 0.004 0.000 1.165 241 F HN 0.286 nan 8.300 nan 0.000 0.442 242 V N 7.843 127.634 119.914 -0.204 0.000 2.235 242 V HA 0.282 4.402 4.120 -0.000 0.000 0.266 242 V C -2.222 173.637 176.094 -0.391 0.000 1.055 242 V CA -1.561 60.554 62.300 -0.308 0.000 0.844 242 V CB 0.195 31.965 31.823 -0.090 0.000 1.097 242 V HN 0.563 nan 8.190 nan 0.000 0.453 243 P HA 0.152 nan 4.420 nan 0.000 0.276 243 P C -0.216 177.008 177.300 -0.126 0.000 1.244 243 P CA -0.274 62.633 63.100 -0.321 0.000 0.801 243 P CB 0.701 32.174 31.700 -0.379 0.000 1.006 244 H N 2.042 121.040 119.070 -0.120 0.000 3.064 244 H HA -0.049 4.507 4.556 -0.000 0.000 0.329 244 H C 0.485 175.722 175.328 -0.151 0.000 1.020 244 H CA 0.784 56.702 56.048 -0.218 0.000 1.402 244 H CB 0.232 29.718 29.762 -0.461 0.000 1.379 244 H HN 0.158 nan 8.280 nan 0.000 0.594 245 Q N 5.979 125.351 119.800 -0.712 0.000 3.179 245 Q HA -0.022 4.318 4.340 -0.000 0.000 0.328 245 Q C 0.514 176.171 176.000 -0.572 0.000 1.336 245 Q CA 0.125 55.638 55.803 -0.485 0.000 0.939 245 Q CB -0.659 27.893 28.738 -0.310 0.000 1.658 245 Q HN 0.741 nan 8.270 nan 0.000 0.486 246 F N 0.826 120.411 119.950 -0.609 0.000 2.149 246 F HA -0.009 4.518 4.527 0.000 0.000 0.294 246 F C 0.824 176.561 175.800 -0.105 0.000 1.095 246 F CA 0.754 58.610 58.000 -0.241 0.000 1.276 246 F CB 0.645 39.704 39.000 0.099 0.000 1.023 246 F HN 0.248 nan 8.300 nan 0.000 0.480 247 N N -0.998 117.818 118.700 0.194 0.000 2.554 247 N HA 0.033 4.773 4.740 -0.000 0.000 0.271 247 N C -0.170 175.345 175.510 0.008 0.000 1.081 247 N CA 0.187 53.299 53.050 0.103 0.000 0.994 247 N CB 1.779 40.400 38.487 0.223 0.000 1.641 247 N HN -0.075 nan 8.380 nan 0.000 0.511 248 S N 2.153 117.825 115.700 -0.047 0.000 2.399 248 S HA -0.082 4.388 4.470 -0.000 0.000 0.231 248 S C 1.655 176.213 174.600 -0.070 0.000 1.022 248 S CA 0.858 59.012 58.200 -0.078 0.000 0.983 248 S CB 0.063 63.186 63.200 -0.128 0.000 0.803 248 S HN 0.558 nan 8.310 nan 0.000 0.480 249 R N 1.219 121.692 120.500 -0.045 0.000 2.090 249 R HA 0.199 4.539 4.340 -0.000 0.000 0.228 249 R C 2.111 178.346 176.300 -0.108 0.000 1.110 249 R CA 0.687 56.788 56.100 0.001 0.000 0.973 249 R CB -1.104 29.284 30.300 0.145 0.000 0.869 249 R HN 0.445 nan 8.270 nan 0.000 0.440 250 I N 1.654 122.018 120.570 -0.343 0.000 2.179 250 I HA -0.292 3.878 4.170 -0.000 0.000 0.242 250 I C 1.592 177.532 176.117 -0.296 0.000 1.088 250 I CA 1.322 62.247 61.300 -0.624 0.000 1.357 250 I CB -0.385 37.218 38.000 -0.660 0.000 1.051 250 I HN 0.117 nan 8.210 nan 0.000 0.409 251 N N 0.759 119.379 118.700 -0.134 0.000 2.244 251 N HA -0.164 4.576 4.740 -0.000 0.000 0.183 251 N C 1.706 177.223 175.510 0.012 0.000 1.016 251 N CA 1.122 54.153 53.050 -0.032 0.000 0.866 251 N CB -0.263 38.204 38.487 -0.034 0.000 0.980 251 N HN 0.437 nan 8.380 nan 0.000 0.430 252 E N 0.599 120.786 120.200 -0.022 0.000 2.085 252 E HA -0.092 4.258 4.350 -0.000 0.000 0.194 252 E C 1.937 178.537 176.600 0.000 0.000 0.994 252 E CA 0.706 57.107 56.400 0.002 0.000 0.801 252 E CB -0.101 29.593 29.700 -0.010 0.000 0.743 252 E HN 0.304 nan 8.360 nan 0.000 0.453 253 L N 0.536 121.737 121.223 -0.038 0.000 2.093 253 L HA -0.172 4.168 4.340 -0.000 0.000 0.208 253 L C 2.436 179.275 176.870 -0.050 0.000 1.085 253 L CA 0.688 55.504 54.840 -0.039 0.000 0.755 253 L CB -0.342 41.670 42.059 -0.079 0.000 0.904 253 L HN 0.189 nan 8.230 nan 0.000 0.435 254 L N -0.838 120.347 121.223 -0.063 0.000 2.017 254 L HA -0.204 4.136 4.340 -0.000 0.000 0.208 254 L C 2.599 179.455 176.870 -0.023 0.000 1.073 254 L CA 0.979 55.798 54.840 -0.035 0.000 0.745 254 L CB -0.471 41.626 42.059 0.064 0.000 0.894 254 L HN 0.049 nan 8.230 nan 0.000 0.432 255 V N 0.547 120.511 119.914 0.083 0.000 2.250 255 V HA -0.398 3.722 4.120 -0.000 0.000 0.250 255 V C 3.111 179.175 176.094 -0.049 0.000 1.060 255 V CA 2.797 65.117 62.300 0.032 0.000 1.030 255 V CB -1.211 30.686 31.823 0.124 0.000 0.643 255 V HN 0.587 nan 8.190 nan 0.000 0.445 256 K N 0.232 120.620 120.400 -0.020 0.000 2.032 256 K HA -0.271 4.049 4.320 -0.000 0.000 0.209 256 K C 1.989 178.562 176.600 -0.045 0.000 1.048 256 K CA 2.018 58.291 56.287 -0.024 0.000 0.927 256 K CB -1.348 31.150 32.500 -0.003 0.000 0.712 256 K HN 0.643 nan 8.250 nan 0.000 0.441 257 N N 0.370 119.039 118.700 -0.051 0.000 2.120 257 N HA -0.094 4.646 4.740 -0.000 0.000 0.188 257 N C 1.812 177.261 175.510 -0.102 0.000 1.024 257 N CA 1.523 54.536 53.050 -0.061 0.000 0.852 257 N CB -0.091 38.364 38.487 -0.054 0.000 1.003 257 N HN 0.460 nan 8.380 nan 0.000 0.424 258 L N 0.792 121.921 121.223 -0.158 0.000 2.465 258 L HA 0.011 4.351 4.340 -0.000 0.000 0.224 258 L C 0.399 177.171 176.870 -0.164 0.000 1.145 258 L CA 0.380 55.093 54.840 -0.212 0.000 0.834 258 L CB -0.228 41.595 42.059 -0.393 0.000 0.944 258 L HN 0.218 nan 8.230 nan 0.000 0.451 259 Q N 0.637 120.365 119.800 -0.121 0.000 2.452 259 Q HA -0.204 4.136 4.340 -0.000 0.000 0.318 259 Q C -0.327 175.620 176.000 -0.088 0.000 1.386 259 Q CA 0.242 55.994 55.803 -0.085 0.000 0.872 259 Q CB -1.724 26.974 28.738 -0.067 0.000 1.151 259 Q HN 0.484 nan 8.270 nan 0.000 0.417 260 L N -0.114 121.048 121.223 -0.102 0.000 2.490 260 L HA 0.337 4.676 4.340 -0.000 0.000 0.245 260 L C 1.276 178.119 176.870 -0.045 0.000 1.185 260 L CA -0.671 54.119 54.840 -0.083 0.000 0.813 260 L CB 0.252 42.252 42.059 -0.099 0.000 1.233 260 L HN 0.219 nan 8.230 nan 0.000 0.489 261 R N 0.682 121.165 120.500 -0.029 0.000 2.698 261 R HA 0.034 4.374 4.340 -0.000 0.000 0.266 261 R C -1.827 174.469 176.300 -0.007 0.000 1.026 261 R CA -1.248 54.843 56.100 -0.015 0.000 1.102 261 R CB -0.285 30.010 30.300 -0.008 0.000 0.978 261 R HN 0.327 nan 8.270 nan 0.000 0.436 262 P HA -0.054 nan 4.420 nan 0.000 0.310 262 P C -0.774 176.532 177.300 0.009 0.000 1.512 262 P CA 0.805 63.906 63.100 0.002 0.000 0.753 262 P CB -0.175 31.526 31.700 0.000 0.000 1.608 263 A N -2.646 120.189 122.820 0.025 0.000 2.435 263 A HA -0.117 4.203 4.320 -0.000 0.000 0.686 263 A C -0.099 177.521 177.584 0.059 0.000 0.138 263 A CA -0.416 51.646 52.037 0.042 0.000 0.024 263 A CB -1.400 17.624 19.000 0.041 0.000 3.974 263 A HN 0.017 nan 8.150 nan 0.000 0.548 264 V N 3.421 123.374 119.914 0.065 0.000 2.461 264 V HA 0.478 4.598 4.120 -0.000 0.000 0.275 264 V C 0.554 176.699 176.094 0.085 0.000 1.047 264 V CA -0.186 62.150 62.300 0.060 0.000 0.955 264 V CB 1.418 33.266 31.823 0.042 0.000 0.988 264 V HN 1.114 nan 8.190 nan 0.000 0.471 265 V N 4.423 124.377 119.914 0.066 0.000 2.384 265 V HA 0.601 4.721 4.120 -0.000 0.000 0.287 265 V C 0.609 176.684 176.094 -0.032 0.000 1.020 265 V CA -0.835 61.494 62.300 0.048 0.000 0.850 265 V CB 1.564 33.441 31.823 0.090 0.000 0.987 265 V HN 0.999 nan 8.190 nan 0.000 0.436 266 A N 3.591 126.348 122.820 -0.105 0.000 2.548 266 A HA 0.253 4.573 4.320 -0.000 0.000 0.247 266 A C 0.650 178.170 177.584 -0.107 0.000 1.067 266 A CA 0.390 52.361 52.037 -0.110 0.000 0.757 266 A CB -0.368 18.539 19.000 -0.156 0.000 0.996 266 A HN 0.923 nan 8.150 nan 0.000 0.504 267 N N 0.902 119.562 118.700 -0.066 0.000 2.451 267 N HA 0.058 4.798 4.740 -0.000 0.000 0.271 267 N C 0.448 175.931 175.510 -0.045 0.000 1.410 267 N CA 0.075 53.092 53.050 -0.055 0.000 0.884 267 N CB 0.427 38.900 38.487 -0.024 0.000 1.332 267 N HN 0.650 nan 8.380 nan 0.000 0.498 268 D N 0.126 120.492 120.400 -0.056 0.000 2.309 268 D HA -0.081 4.559 4.640 -0.000 0.000 0.212 268 D C 1.662 177.935 176.300 -0.046 0.000 0.968 268 D CA 0.588 54.566 54.000 -0.036 0.000 0.882 268 D CB -0.011 40.759 40.800 -0.048 0.000 0.918 268 D HN 0.516 nan 8.370 nan 0.000 0.503 269 I N 0.123 120.645 120.570 -0.080 0.000 2.530 269 I HA -0.236 3.934 4.170 -0.000 0.000 0.257 269 I C 2.022 178.088 176.117 -0.086 0.000 1.179 269 I CA 1.106 62.351 61.300 -0.092 0.000 1.440 269 I CB -0.067 37.861 38.000 -0.120 0.000 1.087 269 I HN 0.115 nan 8.210 nan 0.000 0.440 270 E N -0.125 120.014 120.200 -0.102 0.000 2.118 270 E HA -0.253 4.097 4.350 -0.000 0.000 0.195 270 E C 1.069 177.395 176.600 -0.456 0.000 0.992 270 E CA 1.282 57.547 56.400 -0.226 0.000 0.804 270 E CB 0.107 29.675 29.700 -0.220 0.000 0.741 270 E HN 0.609 nan 8.360 nan 0.000 0.458 271 H N -2.325 116.744 119.070 -0.001 0.000 2.916 271 H HA 0.224 4.779 4.556 -0.000 0.000 0.262 271 H C 0.389 175.704 175.328 -0.022 0.000 1.178 271 H CA 0.224 56.262 56.048 -0.016 0.000 1.090 271 H CB 1.341 31.088 29.762 -0.026 0.000 1.657 271 H HN 0.058 nan 8.280 nan 0.000 0.601 272 T N -1.048 113.535 114.554 0.047 0.000 2.958 272 T HA 0.292 4.642 4.350 -0.000 0.000 0.256 272 T C 1.154 175.867 174.700 0.021 0.000 0.983 272 T CA 0.476 62.594 62.100 0.030 0.000 0.924 272 T CB 1.415 70.288 68.868 0.008 0.000 1.136 272 T HN 0.613 nan 8.240 nan 0.000 0.506 273 G N 2.684 111.478 108.800 -0.011 0.000 2.641 273 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.254 273 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.254 273 G C -0.331 174.528 174.900 -0.069 0.000 1.315 273 G CA -0.165 44.918 45.100 -0.029 0.000 0.907 273 G HN 0.541 nan 8.290 nan 0.000 0.572 274 N N 0.895 119.535 118.700 -0.100 0.000 2.462 274 N HA 0.441 5.181 4.740 -0.000 0.000 0.242 274 N C 1.070 176.637 175.510 0.095 0.000 1.010 274 N CA 0.511 53.487 53.050 -0.123 0.000 0.939 274 N CB 0.597 38.869 38.487 -0.359 0.000 1.127 274 N HN 1.005 nan 8.380 nan 0.000 0.509 275 T N 0.508 115.122 114.554 0.101 0.000 3.264 275 T HA 0.180 4.530 4.350 -0.000 0.000 0.257 275 T C 0.967 175.783 174.700 0.194 0.000 0.976 275 T CA 0.009 62.198 62.100 0.149 0.000 0.908 275 T CB -0.392 68.532 68.868 0.094 0.000 1.082 275 T HN 0.432 nan 8.240 nan 0.000 0.567 276 S N 1.930 117.822 115.700 0.319 0.000 4.137 276 S HA -0.411 4.059 4.470 -0.000 0.000 0.541 276 S C 2.010 176.707 174.600 0.161 0.000 1.855 276 S CA 2.097 60.458 58.200 0.267 0.000 4.197 276 S CB -1.642 61.638 63.200 0.132 0.000 0.627 276 S HN 1.431 nan 8.310 nan 0.000 0.490 277 A N 0.876 123.751 122.820 0.091 0.000 2.070 277 A HA 0.373 4.693 4.320 -0.000 0.000 0.220 277 A C 2.361 180.002 177.584 0.096 0.000 1.159 277 A CA 2.204 54.299 52.037 0.097 0.000 0.656 277 A CB -1.049 18.010 19.000 0.098 0.000 0.800 277 A HN 1.565 nan 8.150 nan 0.000 0.453 278 A N -0.957 121.905 122.820 0.070 0.000 2.169 278 A HA 0.161 4.481 4.320 -0.000 0.000 0.212 278 A C 2.199 179.757 177.584 -0.043 0.000 1.153 278 A CA 1.323 53.368 52.037 0.013 0.000 0.756 278 A CB -0.560 18.464 19.000 0.039 0.000 0.813 278 A HN 0.517 nan 8.150 nan 0.000 0.471 279 S N 0.161 115.880 115.700 0.031 0.000 2.356 279 S HA -0.133 4.337 4.470 -0.000 0.000 0.223 279 S C 1.898 176.448 174.600 -0.085 0.000 1.032 279 S CA 1.513 59.723 58.200 0.017 0.000 1.005 279 S CB -0.433 62.860 63.200 0.154 0.000 0.867 279 S HN 0.520 nan 8.310 nan 0.000 0.449 280 I N 2.765 123.262 120.570 -0.123 0.000 2.142 280 I HA -0.089 4.081 4.170 -0.000 0.000 0.240 280 I C -0.623 175.273 176.117 -0.368 0.000 1.078 280 I CA 1.262 62.433 61.300 -0.216 0.000 1.343 280 I CB -1.287 36.638 38.000 -0.126 0.000 1.046 280 I HN 0.348 nan 8.210 nan 0.000 0.405 281 P HA -0.159 nan 4.420 nan 0.000 0.217 281 P C 2.033 179.197 177.300 -0.227 0.000 1.150 281 P CA 1.550 64.343 63.100 -0.512 0.000 0.832 281 P CB -0.057 31.245 31.700 -0.665 0.000 0.787 282 L N -0.431 120.684 121.223 -0.179 0.000 2.042 282 L HA -0.180 4.160 4.340 -0.000 0.000 0.210 282 L C 2.750 179.569 176.870 -0.085 0.000 1.076 282 L CA 1.789 56.572 54.840 -0.095 0.000 0.749 282 L CB -1.134 40.886 42.059 -0.065 0.000 0.893 282 L HN -0.035 nan 8.230 nan 0.000 0.432 283 A N -0.682 122.074 122.820 -0.106 0.000 1.930 283 A HA -0.205 4.115 4.320 -0.000 0.000 0.217 283 A C 2.287 179.827 177.584 -0.073 0.000 1.175 283 A CA 1.488 53.471 52.037 -0.091 0.000 0.627 283 A CB -0.388 18.544 19.000 -0.113 0.000 0.815 283 A HN 0.336 nan 8.150 nan 0.000 0.443 284 M N -0.689 118.862 119.600 -0.082 0.000 2.099 284 M HA -0.137 4.343 4.480 -0.000 0.000 0.262 284 M C 2.568 178.850 176.300 -0.030 0.000 1.067 284 M CA 1.442 56.714 55.300 -0.047 0.000 1.124 284 M CB -0.387 32.187 32.600 -0.043 0.000 1.353 284 M HN 0.486 nan 8.290 nan 0.000 0.410 285 A N -0.176 122.621 122.820 -0.038 0.000 1.902 285 A HA -0.193 4.127 4.320 -0.000 0.000 0.217 285 A C 2.086 179.659 177.584 -0.018 0.000 1.181 285 A CA 1.674 53.698 52.037 -0.021 0.000 0.623 285 A CB -0.727 18.260 19.000 -0.022 0.000 0.818 285 A HN 0.481 nan 8.150 nan 0.000 0.443 286 E N 0.243 120.428 120.200 -0.025 0.000 2.051 286 E HA -0.176 4.174 4.350 -0.000 0.000 0.192 286 E C 2.015 178.609 176.600 -0.011 0.000 0.991 286 E CA 1.293 57.682 56.400 -0.018 0.000 0.799 286 E CB -0.281 29.407 29.700 -0.019 0.000 0.748 286 E HN 0.644 nan 8.360 nan 0.000 0.449 287 L N 0.370 121.585 121.223 -0.013 0.000 2.083 287 L HA -0.189 4.151 4.340 -0.000 0.000 0.209 287 L C 2.725 179.596 176.870 0.001 0.000 1.083 287 L CA 0.762 55.599 54.840 -0.005 0.000 0.752 287 L CB -0.315 41.740 42.059 -0.006 0.000 0.899 287 L HN 0.163 nan 8.230 nan 0.000 0.433 288 L N -1.122 120.102 121.223 0.001 0.000 2.093 288 L HA -0.157 4.183 4.340 -0.000 0.000 0.208 288 L C 2.565 179.437 176.870 0.004 0.000 1.085 288 L CA 1.246 56.090 54.840 0.006 0.000 0.755 288 L CB -0.736 41.328 42.059 0.009 0.000 0.904 288 L HN 0.224 nan 8.230 nan 0.000 0.435 289 T N -1.305 113.249 114.554 -0.000 0.000 2.777 289 T HA -0.168 4.181 4.350 -0.000 0.000 0.266 289 T C 1.927 176.626 174.700 -0.002 0.000 1.040 289 T CA 1.910 64.009 62.100 -0.002 0.000 1.141 289 T CB -0.381 68.483 68.868 -0.007 0.000 0.868 289 T HN 0.544 nan 8.240 nan 0.000 0.444 290 T N -1.007 113.547 114.554 -0.001 0.000 2.985 290 T HA 0.284 4.634 4.350 -0.000 0.000 0.266 290 T C 1.933 176.634 174.700 0.003 0.000 1.076 290 T CA 1.104 63.204 62.100 0.000 0.000 1.135 290 T CB -0.381 68.489 68.868 0.003 0.000 0.890 290 T HN 0.574 nan 8.240 nan 0.000 0.480 291 G N 0.624 109.427 108.800 0.005 0.000 2.175 291 G HA2 -0.155 3.805 3.960 -0.000 0.000 0.244 291 G HA3 -0.155 3.805 3.960 -0.000 0.000 0.244 291 G C 1.126 176.032 174.900 0.009 0.000 0.982 291 G CA 0.325 45.430 45.100 0.007 0.000 0.641 291 G HN 1.039 nan 8.290 nan 0.000 0.527 292 A N -0.295 122.530 122.820 0.010 0.000 1.933 292 A HA 0.569 4.889 4.320 -0.000 0.000 0.218 292 A C 1.721 179.314 177.584 0.016 0.000 1.175 292 A CA 2.328 54.372 52.037 0.012 0.000 0.628 292 A CB -0.244 18.764 19.000 0.012 0.000 0.814 292 A HN 2.151 nan 8.150 nan 0.000 0.444 293 A N -1.581 121.248 122.820 0.015 0.000 2.325 293 A HA 0.684 5.004 4.320 -0.000 0.000 0.333 293 A C 0.006 177.601 177.584 0.018 0.000 1.155 293 A CA 0.169 52.217 52.037 0.019 0.000 0.814 293 A CB 0.842 19.854 19.000 0.020 0.000 1.206 293 A HN 0.810 nan 8.150 nan 0.000 0.482 294 K N 1.866 122.278 120.400 0.021 0.000 2.267 294 K HA 0.815 5.135 4.320 -0.000 0.000 0.246 294 K C -3.207 173.408 176.600 0.026 0.000 0.954 294 K CA -2.117 54.183 56.287 0.021 0.000 0.824 294 K CB 0.424 32.936 32.500 0.019 0.000 1.167 294 K HN 0.581 nan 8.250 nan 0.000 0.431 295 P HA 0.194 nan 4.420 nan 0.000 0.265 295 P C 0.972 178.294 177.300 0.036 0.000 1.193 295 P CA 1.892 65.012 63.100 0.033 0.000 0.765 295 P CB 0.901 32.621 31.700 0.032 0.000 0.823 296 G N 1.900 110.725 108.800 0.042 0.000 2.241 296 G HA2 -0.203 3.756 3.960 -0.000 0.000 0.244 296 G HA3 -0.203 3.756 3.960 -0.000 0.000 0.244 296 G C 0.041 174.962 174.900 0.035 0.000 0.998 296 G CA -0.269 44.857 45.100 0.043 0.000 0.621 296 G HN 0.504 nan 8.290 nan 0.000 0.519 297 D N 0.362 120.782 120.400 0.033 0.000 2.472 297 D HA 0.340 4.979 4.640 -0.000 0.000 0.237 297 D C 0.599 176.922 176.300 0.038 0.000 1.141 297 D CA -0.075 53.944 54.000 0.031 0.000 0.875 297 D CB 1.045 41.865 40.800 0.033 0.000 1.192 297 D HN 0.280 nan 8.370 nan 0.000 0.450 298 L N 2.030 123.272 121.223 0.033 0.000 2.315 298 L HA 0.412 4.752 4.340 -0.000 0.000 0.283 298 L C -0.371 176.532 176.870 0.054 0.000 1.089 298 L CA -0.053 54.810 54.840 0.038 0.000 0.833 298 L CB 0.361 42.434 42.059 0.023 0.000 1.170 298 L HN 0.391 nan 8.230 nan 0.000 0.442 299 A N 5.283 128.144 122.820 0.069 0.000 2.350 299 A HA 0.683 5.003 4.320 -0.000 0.000 0.324 299 A C -1.382 176.272 177.584 0.116 0.000 1.118 299 A CA -0.641 51.453 52.037 0.096 0.000 0.783 299 A CB 1.300 20.354 19.000 0.091 0.000 1.236 299 A HN 0.655 nan 8.150 nan 0.000 0.457 300 L N 3.275 124.601 121.223 0.172 0.000 2.280 300 L HA 0.620 4.960 4.340 -0.000 0.000 0.287 300 L C -1.120 175.915 176.870 0.276 0.000 1.023 300 L CA -0.143 54.820 54.840 0.204 0.000 0.819 300 L CB 0.595 42.762 42.059 0.179 0.000 1.212 300 L HN 0.571 nan 8.230 nan 0.000 0.420 301 L N 6.671 128.014 121.223 0.200 0.000 2.282 301 L HA 0.554 4.894 4.340 -0.000 0.000 0.288 301 L C -0.581 176.411 176.870 0.202 0.000 1.033 301 L CA -0.474 54.477 54.840 0.184 0.000 0.807 301 L CB 1.333 43.503 42.059 0.185 0.000 1.209 301 L HN 0.538 nan 8.230 nan 0.000 0.423 302 I N 2.528 123.228 120.570 0.217 0.000 2.439 302 I HA 0.406 4.576 4.170 -0.000 0.000 0.283 302 I C 0.365 176.627 176.117 0.242 0.000 1.023 302 I CA -0.339 61.104 61.300 0.239 0.000 1.100 302 I CB 1.918 40.098 38.000 0.300 0.000 1.238 302 I HN 0.659 nan 8.210 nan 0.000 0.445 303 G N 5.986 114.909 108.800 0.205 0.000 2.343 303 G HA2 0.625 4.585 3.960 -0.000 0.000 0.319 303 G HA3 0.625 4.585 3.960 -0.000 0.000 0.319 303 G C -1.316 173.722 174.900 0.230 0.000 1.126 303 G CA -0.259 44.924 45.100 0.137 0.000 0.889 303 G HN 0.607 nan 8.290 nan 0.000 0.457 304 Y N 0.281 120.660 120.300 0.131 0.000 2.544 304 Y HA 0.845 5.395 4.550 -0.000 0.000 0.342 304 Y C 0.311 176.340 175.900 0.216 0.000 1.062 304 Y CA -0.829 57.405 58.100 0.223 0.000 1.023 304 Y CB 1.565 40.045 38.460 0.033 0.000 1.308 304 Y HN 1.146 nan 8.280 nan 0.000 0.457 305 G N 0.589 109.683 108.800 0.491 0.000 2.513 305 G HA2 0.498 4.458 3.960 -0.000 0.000 0.182 305 G HA3 0.498 4.458 3.960 -0.000 0.000 0.182 305 G C -0.987 174.025 174.900 0.186 0.000 1.190 305 G CA -0.345 44.933 45.100 0.297 0.000 0.987 305 G HN 1.284 nan 8.290 nan 0.000 0.479 306 A N -0.726 122.186 122.820 0.152 0.000 2.492 306 A HA 0.547 4.867 4.320 -0.000 0.000 0.236 306 A C 1.917 179.514 177.584 0.023 0.000 1.078 306 A CA 2.427 54.508 52.037 0.073 0.000 0.773 306 A CB -0.476 18.571 19.000 0.079 0.000 1.023 306 A HN 2.882 nan 8.150 nan 0.000 0.504 307 G N -0.784 108.002 108.800 -0.024 0.000 2.253 307 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.251 307 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.251 307 G C 0.411 175.243 174.900 -0.113 0.000 0.998 307 G CA -0.076 44.998 45.100 -0.044 0.000 0.621 307 G HN 1.780 nan 8.290 nan 0.000 0.524 308 L N -0.051 121.052 121.223 -0.200 0.000 3.339 308 L HA -0.101 4.238 4.340 -0.000 0.000 0.610 308 L C 0.284 177.078 176.870 -0.126 0.000 1.015 308 L CA 1.299 55.866 54.840 -0.455 0.000 1.223 308 L CB -1.465 40.123 42.059 -0.785 0.000 1.327 308 L HN 1.099 nan 8.230 nan 0.000 0.716 309 S N 3.616 119.396 115.700 0.133 0.000 2.548 309 S HA 0.804 5.274 4.470 -0.000 0.000 0.276 309 S C -0.881 174.026 174.600 0.512 0.000 1.129 309 S CA -0.640 57.730 58.200 0.284 0.000 0.931 309 S CB 1.904 65.240 63.200 0.226 0.000 1.068 309 S HN 0.467 nan 8.310 nan 0.000 0.480 310 Y N 1.369 121.894 120.300 0.374 0.000 2.477 310 Y HA 0.906 5.455 4.550 -0.001 0.000 0.347 310 Y C -0.720 175.161 175.900 -0.033 0.000 0.981 310 Y CA -1.123 57.113 58.100 0.226 0.000 1.033 310 Y CB 1.303 39.885 38.460 0.204 0.000 1.245 310 Y HN 0.822 nan 8.280 nan 0.000 0.455 311 A N 2.118 124.969 122.820 0.052 0.000 2.459 311 A HA 0.955 5.275 4.320 -0.000 0.000 0.296 311 A C -1.498 176.095 177.584 0.016 0.000 1.039 311 A CA -0.143 51.775 52.037 -0.199 0.000 0.698 311 A CB 0.993 19.594 19.000 -0.665 0.000 1.261 311 A HN 1.799 nan 8.150 nan 0.000 0.405 312 A N 2.102 124.945 122.820 0.038 0.000 2.539 312 A HA 0.949 5.269 4.320 -0.000 0.000 0.296 312 A C -1.115 176.500 177.584 0.052 0.000 1.073 312 A CA -0.493 51.593 52.037 0.082 0.000 0.700 312 A CB 1.710 20.776 19.000 0.110 0.000 1.296 312 A HN 1.648 nan 8.150 nan 0.000 0.405 313 Q N 0.303 120.145 119.800 0.070 0.000 2.594 313 Q HA 0.500 4.840 4.340 -0.000 0.000 0.278 313 Q C -1.964 174.080 176.000 0.073 0.000 0.961 313 Q CA -0.734 55.102 55.803 0.055 0.000 0.844 313 Q CB 1.118 29.876 28.738 0.033 0.000 1.475 313 Q HN 0.605 nan 8.270 nan 0.000 0.389 314 V N 1.568 121.517 119.914 0.058 0.000 2.465 314 V HA 0.587 4.707 4.120 -0.000 0.000 0.279 314 V C 0.430 176.561 176.094 0.062 0.000 1.045 314 V CA -0.303 62.034 62.300 0.061 0.000 0.938 314 V CB 1.087 32.936 31.823 0.043 0.000 0.986 314 V HN 0.631 nan 8.190 nan 0.000 0.467 315 V N 3.372 123.330 119.914 0.073 0.000 3.102 315 V HA 0.710 4.830 4.120 -0.000 0.000 0.312 315 V C -0.005 176.129 176.094 0.068 0.000 1.135 315 V CA -0.965 61.379 62.300 0.072 0.000 1.022 315 V CB 2.176 34.054 31.823 0.091 0.000 1.056 315 V HN 0.716 nan 8.190 nan 0.000 0.436 316 R N 0.112 120.651 120.500 0.066 0.000 1.571 316 R HA 0.575 4.915 4.340 -0.000 0.000 0.103 316 R C -0.261 176.078 176.300 0.066 0.000 1.422 316 R CA -0.487 55.651 56.100 0.062 0.000 1.875 316 R CB -0.069 30.269 30.300 0.063 0.000 1.159 316 R HN 0.867 nan 8.270 nan 0.000 0.637 317 K N 0.000 120.422 120.400 0.037 0.000 2.780 317 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 317 K CA 0.000 56.305 56.287 0.030 0.000 0.838 317 K CB 0.000 32.516 32.500 0.026 0.000 1.064 317 K HN 0.000 nan 8.250 nan 0.000 0.543