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 2qo1_1_B DATA FIRST_RESID -10 DATA SEQUENCE MTEIATTSGA XRSVGLLSVG AYRPERVVTN DEICQHIDSS 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 VFVPHQANSR 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 -0.001 0.000 1.140 -10 M CA 0.000 55.300 55.300 -0.001 0.000 0.988 -10 M CB 0.000 32.600 32.600 -0.001 0.000 1.302 -9 T N 2.919 117.472 114.554 -0.001 0.000 2.889 -9 T HA 0.566 4.916 4.350 0.000 0.000 0.291 -9 T C -0.142 174.557 174.700 -0.001 0.000 0.995 -9 T CA -0.202 61.898 62.100 -0.001 0.000 1.092 -9 T CB 0.700 69.567 68.868 -0.001 0.000 0.954 -9 T HN 0.697 nan 8.240 nan 0.000 0.506 -8 E N 4.473 124.672 120.200 -0.001 0.000 2.242 -8 E HA 0.486 4.836 4.350 0.000 0.000 0.275 -8 E C -0.567 176.033 176.600 -0.001 0.000 1.002 -8 E CA -0.907 55.493 56.400 -0.001 0.000 0.841 -8 E CB 1.018 30.717 29.700 -0.000 0.000 1.109 -8 E HN 0.612 nan 8.360 nan 0.000 0.394 -7 I N 2.134 122.703 120.570 -0.001 0.000 2.365 -7 I HA 0.229 4.399 4.170 0.000 0.000 0.291 -7 I C 0.347 176.464 176.117 -0.001 0.000 1.004 -7 I CA -0.797 60.502 61.300 -0.001 0.000 1.311 -7 I CB 1.339 39.338 38.000 -0.001 0.000 1.401 -7 I HN 0.700 nan 8.210 nan 0.000 0.491 -6 A N 4.962 127.782 122.820 -0.000 0.000 2.545 -6 A HA 0.158 4.478 4.320 0.000 0.000 0.253 -6 A C 0.356 177.940 177.584 -0.000 0.000 1.074 -6 A CA 0.166 52.203 52.037 -0.000 0.000 0.760 -6 A CB -0.470 18.530 19.000 -0.000 0.000 1.005 -6 A HN 0.718 nan 8.150 nan 0.000 0.506 -5 T N 3.412 117.966 114.554 0.000 0.000 2.723 -5 T HA 0.456 4.806 4.350 0.000 0.000 0.297 -5 T C 0.657 175.357 174.700 0.000 0.000 0.925 -5 T CA 0.350 62.450 62.100 0.000 0.000 1.030 -5 T CB 0.129 68.997 68.868 0.000 0.000 0.905 -5 T HN 0.885 nan 8.240 nan 0.000 0.502 -4 T N 0.410 114.964 114.554 0.000 0.000 2.940 -4 T HA 0.743 5.093 4.350 0.000 0.000 0.288 -4 T C -0.141 174.559 174.700 -0.000 0.000 1.033 -4 T CA -0.859 61.241 62.100 -0.000 0.000 1.033 -4 T CB 1.891 70.759 68.868 0.000 0.000 1.079 -4 T HN 0.328 nan 8.240 nan 0.000 0.496 -3 S N -0.349 115.350 115.700 -0.001 0.000 2.568 -3 S HA 0.834 5.305 4.470 0.000 0.000 0.293 -3 S C 0.137 174.735 174.600 -0.004 0.000 1.089 -3 S CA -0.391 57.807 58.200 -0.002 0.000 0.945 -3 S CB 1.302 64.500 63.200 -0.003 0.000 1.077 -3 S HN 1.216 nan 8.310 nan 0.000 0.485 -2 G N 0.879 109.676 108.800 -0.006 0.000 3.075 -2 G HA2 0.747 4.707 3.960 0.000 0.000 0.253 -2 G HA3 0.747 4.707 3.960 0.000 0.000 0.253 -2 G C -0.142 174.750 174.900 -0.013 0.000 1.353 -2 G CA -0.233 44.861 45.100 -0.009 0.000 1.051 -2 G HN 0.968 nan 8.290 nan 0.000 0.553 2 S N 1.800 117.465 115.700 -0.058 0.000 2.438 2 S HA 0.600 5.070 4.470 0.000 0.000 0.293 2 S C -0.220 174.295 174.600 -0.141 0.000 1.141 2 S CA -0.353 57.789 58.200 -0.096 0.000 1.080 2 S CB 2.220 65.356 63.200 -0.107 0.000 0.978 2 S HN 0.048 nan 8.310 nan 0.000 0.479 3 V N 2.197 122.020 119.914 -0.151 0.000 2.808 3 V HA 0.874 4.994 4.120 0.000 0.000 0.308 3 V C 0.402 176.393 176.094 -0.172 0.000 1.099 3 V CA -0.500 61.710 62.300 -0.150 0.000 0.920 3 V CB 2.052 33.825 31.823 -0.084 0.000 1.014 3 V HN 0.981 nan 8.190 nan 0.000 0.425 4 G N 2.602 111.286 108.800 -0.193 0.000 2.866 4 G HA2 0.718 4.678 3.960 0.000 0.000 0.289 4 G HA3 0.718 4.678 3.960 0.000 0.000 0.289 4 G C -1.560 173.322 174.900 -0.030 0.000 1.396 4 G CA -0.942 44.081 45.100 -0.128 0.000 0.848 4 G HN 0.601 nan 8.290 nan 0.000 0.515 5 L N 1.569 122.824 121.223 0.054 0.000 2.283 5 L HA 0.289 4.630 4.340 0.000 0.000 0.287 5 L C 1.324 178.250 176.870 0.093 0.000 1.073 5 L CA -0.464 54.423 54.840 0.078 0.000 0.822 5 L CB 1.063 43.190 42.059 0.112 0.000 1.186 5 L HN 0.419 nan 8.230 nan 0.000 0.436 6 L N 1.820 123.080 121.223 0.062 0.000 2.072 6 L HA -0.010 4.330 4.340 0.000 0.000 0.205 6 L C 1.045 177.959 176.870 0.072 0.000 1.079 6 L CA 0.799 55.679 54.840 0.066 0.000 0.752 6 L CB -0.223 41.858 42.059 0.036 0.000 0.906 6 L HN 0.821 nan 8.230 nan 0.000 0.436 7 S N -2.239 113.500 115.700 0.066 0.000 2.615 7 S HA 0.589 5.059 4.470 0.000 0.000 0.269 7 S C -1.152 173.488 174.600 0.066 0.000 1.161 7 S CA -0.811 57.425 58.200 0.061 0.000 0.817 7 S CB 2.385 65.613 63.200 0.048 0.000 1.131 7 S HN -0.166 nan 8.310 nan 0.000 0.467 8 V N 0.248 120.196 119.914 0.057 0.000 2.760 8 V HA 0.869 4.989 4.120 0.000 0.000 0.309 8 V C -0.172 175.947 176.094 0.042 0.000 1.077 8 V CA 0.352 62.685 62.300 0.054 0.000 0.910 8 V CB 1.582 33.434 31.823 0.048 0.000 1.008 8 V HN 1.580 nan 8.190 nan 0.000 0.424 9 G N 4.627 113.453 108.800 0.043 0.000 2.702 9 G HA2 0.792 4.752 3.960 0.000 0.000 0.295 9 G HA3 0.792 4.752 3.960 0.000 0.000 0.295 9 G C -0.643 174.289 174.900 0.053 0.000 1.446 9 G CA 0.042 45.169 45.100 0.046 0.000 0.983 9 G HN 1.314 nan 8.290 nan 0.000 0.520 10 A N 1.925 124.779 122.820 0.058 0.000 2.311 10 A HA 0.889 5.209 4.320 0.000 0.000 0.334 10 A C -1.531 176.142 177.584 0.147 0.000 1.139 10 A CA -0.824 51.255 52.037 0.070 0.000 0.830 10 A CB 1.619 20.634 19.000 0.025 0.000 1.234 10 A HN 1.282 nan 8.150 nan 0.000 0.483 11 Y N 0.288 120.592 120.300 0.007 0.000 2.441 11 Y HA 0.650 5.200 4.550 0.000 0.000 0.334 11 Y C -0.696 175.219 175.900 0.025 0.000 1.061 11 Y CA -0.580 57.530 58.100 0.016 0.000 1.032 11 Y CB 1.576 40.048 38.460 0.019 0.000 1.266 11 Y HN 0.731 nan 8.280 nan 0.000 0.441 12 R N 6.028 126.056 120.500 -0.788 0.000 2.575 12 R HA 0.458 4.798 4.340 0.000 0.000 0.293 12 R C -2.924 172.984 176.300 -0.654 0.000 0.983 12 R CA -2.036 53.743 56.100 -0.534 0.000 0.887 12 R CB 1.865 32.027 30.300 -0.230 0.000 1.184 12 R HN 0.448 nan 8.270 nan 0.000 0.445 13 P HA -0.038 nan 4.420 nan 0.000 0.267 13 P C 0.086 177.333 177.300 -0.089 0.000 1.205 13 P CA -0.057 62.951 63.100 -0.153 0.000 0.765 13 P CB 0.759 32.477 31.700 0.030 0.000 0.828 14 E N 2.909 123.081 120.200 -0.046 0.000 2.347 14 E HA -0.156 4.195 4.350 0.000 0.000 0.196 14 E C 0.640 177.238 176.600 -0.002 0.000 1.008 14 E CA 0.766 57.150 56.400 -0.026 0.000 0.852 14 E CB -0.170 29.529 29.700 -0.001 0.000 0.783 14 E HN 0.229 nan 8.360 nan 0.000 0.505 15 R N 1.296 121.812 120.500 0.027 0.000 2.242 15 R HA 0.202 4.542 4.340 0.000 0.000 0.334 15 R C -1.069 175.235 176.300 0.007 0.000 1.071 15 R CA -0.277 55.844 56.100 0.035 0.000 0.922 15 R CB 0.683 31.033 30.300 0.083 0.000 1.023 15 R HN 0.059 nan 8.270 nan 0.000 0.458 16 V N 6.481 126.382 119.914 -0.022 0.000 2.339 16 V HA 0.126 4.246 4.120 0.000 0.000 0.261 16 V C 0.045 176.090 176.094 -0.082 0.000 1.058 16 V CA -0.455 61.815 62.300 -0.050 0.000 0.897 16 V CB 1.255 33.050 31.823 -0.046 0.000 1.052 16 V HN 0.442 nan 8.190 nan 0.000 0.480 17 V N 5.282 125.096 119.914 -0.166 0.000 2.407 17 V HA 0.411 4.531 4.120 0.000 0.000 0.278 17 V C 0.768 176.751 176.094 -0.185 0.000 1.037 17 V CA -0.340 61.815 62.300 -0.241 0.000 0.900 17 V CB 1.623 33.112 31.823 -0.557 0.000 0.983 17 V HN 0.959 nan 8.190 nan 0.000 0.459 18 T N 1.196 115.685 114.554 -0.108 0.000 2.862 18 T HA 0.276 4.626 4.350 0.000 0.000 0.276 18 T C 0.964 175.642 174.700 -0.037 0.000 0.974 18 T CA -0.594 61.473 62.100 -0.054 0.000 0.966 18 T CB 0.920 69.769 68.868 -0.032 0.000 1.072 18 T HN 0.394 nan 8.240 nan 0.000 0.538 19 N N 0.701 119.398 118.700 -0.005 0.000 2.216 19 N HA 0.011 4.751 4.740 0.000 0.000 0.183 19 N C 2.119 177.637 175.510 0.013 0.000 1.017 19 N CA 1.589 54.652 53.050 0.021 0.000 0.861 19 N CB -0.961 37.544 38.487 0.031 0.000 0.986 19 N HN 0.905 nan 8.380 nan 0.000 0.428 20 D N 0.217 120.615 120.400 -0.003 0.000 2.269 20 D HA -0.066 4.574 4.640 0.000 0.000 0.208 20 D C 1.692 177.984 176.300 -0.014 0.000 0.963 20 D CA 0.889 54.883 54.000 -0.010 0.000 0.864 20 D CB -0.341 40.451 40.800 -0.014 0.000 0.936 20 D HN 0.471 nan 8.370 nan 0.000 0.505 21 E N -0.724 119.465 120.200 -0.018 0.000 2.158 21 E HA 0.033 4.383 4.350 0.000 0.000 0.191 21 E C 2.277 178.870 176.600 -0.011 0.000 0.982 21 E CA 0.921 57.309 56.400 -0.020 0.000 0.823 21 E CB -0.057 29.622 29.700 -0.035 0.000 0.766 21 E HN 0.563 nan 8.360 nan 0.000 0.468 22 I N 0.265 120.834 120.570 -0.001 0.000 3.428 22 I HA 0.081 4.252 4.170 0.000 0.000 0.286 22 I C 1.997 178.126 176.117 0.020 0.000 1.287 22 I CA 1.153 62.471 61.300 0.031 0.000 1.396 22 I CB -1.608 36.441 38.000 0.082 0.000 1.062 22 I HN 0.498 nan 8.210 nan 0.000 0.471 23 C N 0.585 119.884 119.300 -0.002 0.000 2.306 23 C HA 0.713 5.173 4.460 0.000 0.000 0.341 23 C C 1.920 176.883 174.990 -0.044 0.000 1.381 23 C CA 0.852 59.852 59.018 -0.029 0.000 1.784 23 C CB -1.377 26.346 27.740 -0.028 0.000 2.555 23 C HN 0.778 nan 8.230 nan 0.000 0.565 24 Q N -1.349 118.423 119.800 -0.047 0.000 2.548 24 Q HA 0.373 4.713 4.340 0.000 0.000 0.230 24 Q C 1.182 177.130 176.000 -0.085 0.000 0.899 24 Q CA 1.139 56.911 55.803 -0.051 0.000 0.936 24 Q CB -0.572 28.148 28.738 -0.030 0.000 1.114 24 Q HN 1.339 nan 8.270 nan 0.000 0.606 25 H N -0.947 118.056 119.070 -0.112 0.000 2.597 25 H HA 0.823 5.379 4.556 0.000 0.000 0.303 25 H C 0.528 175.694 175.328 -0.269 0.000 1.057 25 H CA -0.123 55.790 56.048 -0.225 0.000 1.261 25 H CB -0.681 28.943 29.762 -0.230 0.000 1.397 25 H HN 1.997 nan 8.280 nan 0.000 0.461 26 I N -0.147 120.240 120.570 -0.304 0.000 7.919 26 I HA 0.276 4.446 4.170 0.000 0.000 0.128 26 I C -0.031 175.989 176.117 -0.161 0.000 1.848 26 I CA -0.124 61.036 61.300 -0.233 0.000 2.037 26 I CB -1.359 36.516 38.000 -0.209 0.000 3.737 26 I HN 1.785 nan 8.210 nan 0.000 0.169 27 D N 4.562 124.871 120.400 -0.152 0.000 2.494 27 D HA 1.000 5.640 4.640 0.000 0.000 0.217 27 D C 0.506 176.684 176.300 -0.202 0.000 1.153 27 D CA 1.032 54.947 54.000 -0.142 0.000 0.954 27 D CB 0.828 41.561 40.800 -0.111 0.000 1.034 27 D HN 2.615 nan 8.370 nan 0.000 0.518 28 S N -0.543 115.022 115.700 -0.226 0.000 3.124 28 S HA 0.978 5.448 4.470 0.000 0.000 0.234 28 S C 0.842 175.324 174.600 -0.197 0.000 1.045 28 S CA 0.240 58.224 58.200 -0.360 0.000 1.200 28 S CB 0.561 63.453 63.200 -0.514 0.000 1.186 28 S HN 1.478 nan 8.310 nan 0.000 0.617 29 S N -1.386 114.243 115.700 -0.119 0.000 2.537 29 S HA 0.585 5.056 4.470 0.000 0.000 0.270 29 S C 0.366 175.013 174.600 0.078 0.000 1.142 29 S CA 0.631 58.839 58.200 0.013 0.000 0.870 29 S CB 0.157 63.396 63.200 0.066 0.000 1.112 29 S HN 1.047 nan 8.310 nan 0.000 0.466 30 D N 0.815 121.244 120.400 0.049 0.000 2.178 30 D HA 0.004 4.644 4.640 0.000 0.000 0.201 30 D C 1.414 177.766 176.300 0.087 0.000 0.980 30 D CA 2.118 56.148 54.000 0.050 0.000 0.842 30 D CB -0.385 40.422 40.800 0.011 0.000 0.948 30 D HN 0.774 nan 8.370 nan 0.000 0.472 31 E N -1.050 119.208 120.200 0.097 0.000 2.046 31 E HA 0.024 4.374 4.350 0.000 0.000 0.190 31 E C 1.750 178.440 176.600 0.149 0.000 0.982 31 E CA 0.758 57.228 56.400 0.118 0.000 0.800 31 E CB -0.534 29.217 29.700 0.086 0.000 0.756 31 E HN 0.811 nan 8.360 nan 0.000 0.449 32 W N 1.462 122.734 121.300 -0.046 0.000 2.317 32 W HA -0.239 4.421 4.660 0.001 0.000 0.318 32 W C 1.788 178.206 176.519 -0.168 0.000 1.227 32 W CA 1.884 59.174 57.345 -0.093 0.000 1.269 32 W CB -0.209 29.191 29.460 -0.100 0.000 1.155 32 W HN -0.019 nan 8.180 nan 0.000 0.484 33 I N -0.992 119.692 120.570 0.190 0.000 2.226 33 I HA -0.338 3.833 4.170 0.000 0.000 0.245 33 I C 2.292 178.310 176.117 -0.164 0.000 1.100 33 I CA 1.765 62.988 61.300 -0.129 0.000 1.374 33 I CB -0.973 36.951 38.000 -0.126 0.000 1.057 33 I HN 0.075 nan 8.210 nan 0.000 0.413 34 Y N 1.817 122.033 120.300 -0.141 0.000 2.200 34 Y HA -0.311 4.239 4.550 0.001 0.000 0.290 34 Y C 2.903 178.709 175.900 -0.157 0.000 1.137 34 Y CA 2.226 60.248 58.100 -0.129 0.000 1.163 34 Y CB -0.326 38.084 38.460 -0.085 0.000 0.988 34 Y HN 0.283 nan 8.280 nan 0.000 0.518 35 T N -1.625 112.816 114.554 -0.188 0.000 2.746 35 T HA -0.178 4.172 4.350 0.000 0.000 0.267 35 T C 1.846 176.326 174.700 -0.367 0.000 1.039 35 T CA 1.676 63.612 62.100 -0.272 0.000 1.142 35 T CB -0.367 68.386 68.868 -0.191 0.000 0.866 35 T HN 0.314 nan 8.240 nan 0.000 0.444 36 R N 0.768 120.987 120.500 -0.468 0.000 2.173 36 R HA 0.119 4.460 4.340 0.000 0.000 0.208 36 R C 2.693 178.809 176.300 -0.307 0.000 1.035 36 R CA 1.481 57.292 56.100 -0.481 0.000 1.004 36 R CB 0.033 29.832 30.300 -0.834 0.000 0.917 36 R HN 0.699 nan 8.270 nan 0.000 0.462 37 T N -5.568 108.807 114.554 -0.297 0.000 2.964 37 T HA 0.243 4.594 4.350 0.000 0.000 0.249 37 T C 1.407 175.980 174.700 -0.211 0.000 1.000 37 T CA 0.520 62.516 62.100 -0.174 0.000 0.992 37 T CB 1.137 69.948 68.868 -0.095 0.000 1.087 37 T HN 0.254 nan 8.240 nan 0.000 0.489 38 G N 1.776 110.361 108.800 -0.359 0.000 2.175 38 G HA2 -0.166 3.794 3.960 0.000 0.000 0.244 38 G HA3 -0.166 3.794 3.960 0.000 0.000 0.244 38 G C -0.013 174.763 174.900 -0.207 0.000 0.982 38 G CA 0.047 44.870 45.100 -0.461 0.000 0.641 38 G HN 0.689 nan 8.290 nan 0.000 0.527 39 I N 0.623 121.143 120.570 -0.082 0.000 2.342 39 I HA 0.583 4.754 4.170 0.000 0.000 0.291 39 I C 1.310 177.499 176.117 0.119 0.000 1.010 39 I CA 0.243 61.548 61.300 0.007 0.000 1.308 39 I CB 1.210 39.218 38.000 0.013 0.000 1.400 39 I HN 0.189 nan 8.210 nan 0.000 0.488 40 K N 4.341 124.766 120.400 0.043 0.000 2.225 40 K HA 0.217 4.538 4.320 0.000 0.000 0.204 40 K C 0.877 177.494 176.600 0.029 0.000 1.047 40 K CA 1.240 57.538 56.287 0.019 0.000 0.970 40 K CB 0.087 32.533 32.500 -0.090 0.000 0.939 40 K HN 0.772 nan 8.250 nan 0.000 0.472 41 T N -1.404 113.178 114.554 0.047 0.000 2.864 41 T HA 0.691 5.041 4.350 0.000 0.000 0.289 41 T C -0.745 173.975 174.700 0.034 0.000 1.082 41 T CA -0.619 61.520 62.100 0.066 0.000 1.009 41 T CB 1.932 70.886 68.868 0.143 0.000 1.234 41 T HN 0.601 nan 8.240 nan 0.000 0.526 42 R N -0.099 120.386 120.500 -0.026 0.000 2.781 42 R HA 0.537 4.878 4.340 0.000 0.000 0.269 42 R C -1.650 174.612 176.300 -0.065 0.000 1.025 42 R CA -0.959 55.125 56.100 -0.027 0.000 0.914 42 R CB 1.177 31.467 30.300 -0.017 0.000 1.236 42 R HN 0.703 nan 8.270 nan 0.000 0.465 43 R N 1.448 121.968 120.500 0.033 0.000 2.343 43 R HA 0.461 4.802 4.340 0.000 0.000 0.320 43 R C -0.927 175.556 176.300 0.304 0.000 0.956 43 R CA -0.665 55.482 56.100 0.077 0.000 0.836 43 R CB 0.689 31.015 30.300 0.044 0.000 1.151 43 R HN 0.352 nan 8.270 nan 0.000 0.450 44 F N 1.168 121.149 119.950 0.052 0.000 2.420 44 F HA 0.459 4.986 4.527 0.000 0.000 0.342 44 F C 0.868 176.708 175.800 0.066 0.000 1.113 44 F CA -1.784 56.258 58.000 0.070 0.000 1.059 44 F CB 1.460 40.504 39.000 0.073 0.000 1.128 44 F HN 0.550 nan 8.300 nan 0.000 0.475 45 A N 2.454 125.410 122.820 0.226 0.000 2.332 45 A HA 0.692 5.012 4.320 0.000 0.000 0.258 45 A C 0.137 177.805 177.584 0.140 0.000 1.087 45 A CA -0.078 52.059 52.037 0.167 0.000 0.802 45 A CB 0.100 19.198 19.000 0.165 0.000 1.042 45 A HN 0.903 nan 8.150 nan 0.000 0.489 46 A N 0.224 123.122 122.820 0.130 0.000 2.346 46 A HA 0.392 4.712 4.320 0.000 0.000 0.252 46 A C 0.678 178.313 177.584 0.085 0.000 1.089 46 A CA 0.086 52.186 52.037 0.104 0.000 0.797 46 A CB -0.022 19.037 19.000 0.098 0.000 1.047 46 A HN 0.799 nan 8.150 nan 0.000 0.494 47 D N 0.300 120.740 120.400 0.065 0.000 2.117 47 D HA -0.134 4.506 4.640 0.000 0.000 0.197 47 D C 1.109 177.437 176.300 0.048 0.000 0.987 47 D CA 1.858 55.887 54.000 0.048 0.000 0.829 47 D CB -0.247 40.575 40.800 0.035 0.000 0.961 47 D HN 0.749 nan 8.370 nan 0.000 0.460 48 D N 0.337 120.767 120.400 0.050 0.000 2.363 48 D HA -0.068 4.572 4.640 0.000 0.000 0.226 48 D C 0.192 176.525 176.300 0.055 0.000 1.020 48 D CA 0.225 54.252 54.000 0.045 0.000 0.892 48 D CB -0.363 40.460 40.800 0.039 0.000 0.900 48 D HN 0.211 nan 8.370 nan 0.000 0.531 49 E N -0.219 120.026 120.200 0.075 0.000 2.222 49 E HA 0.498 4.848 4.350 0.000 0.000 0.272 49 E C -0.306 176.354 176.600 0.101 0.000 0.982 49 E CA -0.695 55.759 56.400 0.091 0.000 0.842 49 E CB 1.598 31.378 29.700 0.133 0.000 1.144 49 E HN 0.226 nan 8.360 nan 0.000 0.397 50 S N -0.272 115.488 115.700 0.099 0.000 2.638 50 S HA 0.551 5.022 4.470 0.000 0.000 0.274 50 S C 0.630 175.291 174.600 0.100 0.000 1.157 50 S CA -0.242 58.027 58.200 0.116 0.000 0.826 50 S CB 1.270 64.536 63.200 0.109 0.000 1.139 50 S HN 0.514 nan 8.310 nan 0.000 0.474 51 A N 1.552 124.426 122.820 0.090 0.000 1.884 51 A HA 0.049 4.369 4.320 0.000 0.000 0.219 51 A C 2.414 180.031 177.584 0.055 0.000 1.197 51 A CA 2.839 54.912 52.037 0.060 0.000 0.637 51 A CB -1.876 17.130 19.000 0.009 0.000 0.827 51 A HN 1.714 nan 8.150 nan 0.000 0.450 52 A N -0.022 122.851 122.820 0.088 0.000 1.873 52 A HA -0.183 4.137 4.320 0.000 0.000 0.218 52 A C 2.602 180.192 177.584 0.010 0.000 1.193 52 A CA 3.057 55.123 52.037 0.048 0.000 0.629 52 A CB -1.206 17.861 19.000 0.112 0.000 0.826 52 A HN 1.215 nan 8.150 nan 0.000 0.447 53 S N -0.526 115.184 115.700 0.017 0.000 2.368 53 S HA -0.166 4.304 4.470 0.000 0.000 0.224 53 S C 2.079 176.622 174.600 -0.095 0.000 1.029 53 S CA 1.800 59.983 58.200 -0.029 0.000 0.988 53 S CB -0.599 62.595 63.200 -0.011 0.000 0.838 53 S HN 0.499 nan 8.310 nan 0.000 0.462 54 M N 1.419 120.991 119.600 -0.048 0.000 2.175 54 M HA 0.052 4.532 4.480 0.000 0.000 0.264 54 M C 2.731 178.994 176.300 -0.062 0.000 1.063 54 M CA 1.383 56.637 55.300 -0.077 0.000 1.119 54 M CB -0.722 31.982 32.600 0.172 0.000 1.377 54 M HN 0.581 nan 8.290 nan 0.000 0.415 55 A N -0.080 122.729 122.820 -0.017 0.000 1.933 55 A HA -0.135 4.185 4.320 0.000 0.000 0.218 55 A C 2.179 179.736 177.584 -0.044 0.000 1.175 55 A CA 2.102 54.131 52.037 -0.013 0.000 0.628 55 A CB -1.037 17.956 19.000 -0.012 0.000 0.814 55 A HN 0.426 nan 8.150 nan 0.000 0.444 56 T N -0.540 113.971 114.554 -0.071 0.000 2.746 56 T HA -0.121 4.229 4.350 0.000 0.000 0.267 56 T C 1.936 176.577 174.700 -0.098 0.000 1.039 56 T CA 1.740 63.795 62.100 -0.075 0.000 1.142 56 T CB -0.177 68.647 68.868 -0.073 0.000 0.866 56 T HN 0.627 nan 8.240 nan 0.000 0.444 57 E N 1.422 121.513 120.200 -0.181 0.000 2.152 57 E HA 0.066 4.417 4.350 0.000 0.000 0.192 57 E C 2.148 178.687 176.600 -0.102 0.000 0.983 57 E CA 1.148 57.414 56.400 -0.223 0.000 0.818 57 E CB -0.510 28.858 29.700 -0.553 0.000 0.758 57 E HN 0.414 nan 8.360 nan 0.000 0.467 58 A N -0.175 122.614 122.820 -0.051 0.000 1.933 58 A HA -0.178 4.143 4.320 0.000 0.000 0.218 58 A C 2.536 180.132 177.584 0.021 0.000 1.175 58 A CA 1.431 53.490 52.037 0.038 0.000 0.628 58 A CB -0.979 18.060 19.000 0.066 0.000 0.814 58 A HN 0.486 nan 8.150 nan 0.000 0.444 59 C N -0.894 118.405 119.300 -0.002 0.000 2.453 59 C HA -0.056 4.404 4.460 0.000 0.000 0.277 59 C C 2.833 177.822 174.990 -0.003 0.000 1.262 59 C CA 0.788 59.806 59.018 -0.001 0.000 1.718 59 C CB -1.162 26.569 27.740 -0.014 0.000 2.031 59 C HN 0.567 nan 8.230 nan 0.000 0.480 60 R N 0.823 121.314 120.500 -0.015 0.000 2.134 60 R HA -0.196 4.145 4.340 0.000 0.000 0.248 60 R C 2.234 178.537 176.300 0.006 0.000 1.143 60 R CA 1.699 57.792 56.100 -0.011 0.000 0.957 60 R CB -0.580 29.706 30.300 -0.024 0.000 0.867 60 R HN 0.627 nan 8.270 nan 0.000 0.441 61 R N -0.081 120.429 120.500 0.016 0.000 2.073 61 R HA 0.016 4.356 4.340 0.000 0.000 0.229 61 R C 2.422 178.740 176.300 0.030 0.000 1.120 61 R CA 1.072 57.190 56.100 0.031 0.000 0.967 61 R CB -0.343 29.988 30.300 0.052 0.000 0.862 61 R HN 0.225 nan 8.270 nan 0.000 0.436 62 A N 1.395 124.233 122.820 0.031 0.000 1.883 62 A HA -0.159 4.161 4.320 0.000 0.000 0.217 62 A C 2.159 179.758 177.584 0.026 0.000 1.186 62 A CA 1.287 53.344 52.037 0.033 0.000 0.624 62 A CB -0.632 18.390 19.000 0.037 0.000 0.822 62 A HN 0.174 nan 8.150 nan 0.000 0.444 63 L N -1.017 120.216 121.223 0.018 0.000 2.046 63 L HA -0.169 4.171 4.340 0.000 0.000 0.208 63 L C 2.888 179.767 176.870 0.015 0.000 1.077 63 L CA 1.521 56.368 54.840 0.013 0.000 0.747 63 L CB -0.575 41.487 42.059 0.005 0.000 0.896 63 L HN 0.425 nan 8.230 nan 0.000 0.432 64 S N -0.159 115.551 115.700 0.016 0.000 2.368 64 S HA -0.151 4.319 4.470 0.000 0.000 0.225 64 S C 1.820 176.432 174.600 0.021 0.000 1.030 64 S CA 1.343 59.553 58.200 0.017 0.000 0.999 64 S CB -0.194 63.017 63.200 0.019 0.000 0.844 64 S HN 0.434 nan 8.310 nan 0.000 0.459 65 N N 1.124 119.839 118.700 0.025 0.000 2.331 65 N HA 0.079 4.819 4.740 0.000 0.000 0.180 65 N C 1.443 176.971 175.510 0.029 0.000 1.019 65 N CA 0.983 54.050 53.050 0.028 0.000 0.881 65 N CB -0.318 38.188 38.487 0.032 0.000 0.972 65 N HN 0.429 nan 8.380 nan 0.000 0.435 66 A N 0.288 123.125 122.820 0.028 0.000 2.238 66 A HA 0.333 4.653 4.320 0.000 0.000 0.208 66 A C 1.258 178.855 177.584 0.023 0.000 1.177 66 A CA 0.574 52.628 52.037 0.028 0.000 0.804 66 A CB -0.455 18.561 19.000 0.027 0.000 0.823 66 A HN 0.246 nan 8.150 nan 0.000 0.482 67 G N -0.608 108.204 108.800 0.020 0.000 2.350 67 G HA2 -0.209 3.751 3.960 0.000 0.000 0.298 67 G HA3 -0.209 3.751 3.960 0.000 0.000 0.298 67 G C -0.091 174.816 174.900 0.013 0.000 1.037 67 G CA 0.883 45.992 45.100 0.016 0.000 1.074 67 G HN 0.489 nan 8.290 nan 0.000 0.511 68 L N -1.257 119.972 121.223 0.011 0.000 2.170 68 L HA 0.909 5.249 4.340 0.000 0.000 0.247 68 L C 0.334 177.206 176.870 0.004 0.000 1.078 68 L CA -1.026 53.819 54.840 0.007 0.000 0.936 68 L CB 2.173 44.236 42.059 0.006 0.000 1.528 68 L HN 0.236 nan 8.230 nan 0.000 0.455 69 S N -1.511 114.189 115.700 0.001 0.000 2.569 69 S HA 0.605 5.076 4.470 0.000 0.000 0.280 69 S C 0.481 175.078 174.600 -0.005 0.000 1.111 69 S CA 0.141 58.340 58.200 -0.002 0.000 0.887 69 S CB 1.864 65.063 63.200 -0.001 0.000 1.095 69 S HN 0.665 nan 8.310 nan 0.000 0.476 70 A N 2.631 125.447 122.820 -0.007 0.000 1.940 70 A HA 0.056 4.377 4.320 0.000 0.000 0.219 70 A C 2.105 179.682 177.584 -0.011 0.000 1.176 70 A CA 2.096 54.127 52.037 -0.011 0.000 0.631 70 A CB -1.199 17.793 19.000 -0.013 0.000 0.814 70 A HN 1.247 nan 8.150 nan 0.000 0.446 71 A N -0.664 122.151 122.820 -0.008 0.000 2.178 71 A HA -0.097 4.224 4.320 0.000 0.000 0.218 71 A C 1.385 178.964 177.584 -0.008 0.000 1.157 71 A CA 1.486 53.518 52.037 -0.008 0.000 0.689 71 A CB -0.319 18.677 19.000 -0.006 0.000 0.787 71 A HN 0.485 nan 8.150 nan 0.000 0.465 72 D N -0.535 119.860 120.400 -0.008 0.000 2.339 72 D HA 0.134 4.774 4.640 0.000 0.000 0.217 72 D C 0.083 176.376 176.300 -0.011 0.000 1.050 72 D CA 0.244 54.239 54.000 -0.008 0.000 0.856 72 D CB 0.339 41.136 40.800 -0.005 0.000 0.922 72 D HN 0.260 nan 8.370 nan 0.000 0.518 73 I N 1.581 122.143 120.570 -0.014 0.000 2.377 73 I HA 0.112 4.282 4.170 0.000 0.000 0.293 73 I C 0.728 176.831 176.117 -0.022 0.000 0.987 73 I CA -0.270 61.019 61.300 -0.019 0.000 1.185 73 I CB 1.764 39.751 38.000 -0.022 0.000 1.341 73 I HN -0.231 nan 8.210 nan 0.000 0.455 74 D N 4.275 124.660 120.400 -0.025 0.000 2.369 74 D HA 0.276 4.916 4.640 0.000 0.000 0.211 74 D C 0.824 177.105 176.300 -0.032 0.000 1.077 74 D CA 0.351 54.337 54.000 -0.023 0.000 0.842 74 D CB 1.775 42.565 40.800 -0.018 0.000 0.947 74 D HN 0.747 nan 8.370 nan 0.000 0.509 75 G N 0.210 108.982 108.800 -0.048 0.000 2.556 75 G HA2 0.370 4.330 3.960 0.000 0.000 0.294 75 G HA3 0.370 4.330 3.960 0.000 0.000 0.294 75 G C -2.082 172.756 174.900 -0.104 0.000 1.516 75 G CA -0.485 44.570 45.100 -0.076 0.000 0.824 75 G HN 0.003 nan 8.290 nan 0.000 0.535 76 V N 1.551 121.377 119.914 -0.147 0.000 2.735 76 V HA 0.817 4.937 4.120 0.000 0.000 0.310 76 V C -0.863 175.057 176.094 -0.291 0.000 1.061 76 V CA -1.037 61.165 62.300 -0.164 0.000 0.913 76 V CB 1.722 33.477 31.823 -0.112 0.000 1.005 76 V HN 0.669 nan 8.190 nan 0.000 0.428 77 I N 6.409 126.813 120.570 -0.277 0.000 2.411 77 I HA 0.411 4.582 4.170 0.000 0.000 0.284 77 I C -0.583 175.434 176.117 -0.167 0.000 1.012 77 I CA -0.859 60.220 61.300 -0.369 0.000 1.119 77 I CB 1.875 39.637 38.000 -0.397 0.000 1.261 77 I HN 0.251 nan 8.210 nan 0.000 0.448 78 V N 5.046 124.875 119.914 -0.143 0.000 2.368 78 V HA 0.175 4.295 4.120 0.000 0.000 0.266 78 V C 0.555 176.642 176.094 -0.012 0.000 1.045 78 V CA -0.126 62.136 62.300 -0.063 0.000 0.899 78 V CB 1.156 32.920 31.823 -0.098 0.000 1.006 78 V HN 0.754 nan 8.190 nan 0.000 0.470 79 T N 4.252 118.835 114.554 0.050 0.000 2.837 79 T HA 0.605 4.955 4.350 0.000 0.000 0.285 79 T C -0.221 174.523 174.700 0.073 0.000 0.984 79 T CA 0.096 62.249 62.100 0.088 0.000 1.049 79 T CB 1.144 70.105 68.868 0.156 0.000 0.947 79 T HN 0.889 nan 8.240 nan 0.000 0.472 80 T N 3.024 117.610 114.554 0.055 0.000 2.718 80 T HA 0.413 4.763 4.350 0.000 0.000 0.306 80 T C -0.612 174.101 174.700 0.023 0.000 1.485 80 T CA -0.682 61.437 62.100 0.032 0.000 0.997 80 T CB 1.050 69.915 68.868 -0.005 0.000 1.504 80 T HN 0.611 nan 8.240 nan 0.000 0.497 81 N N 0.246 118.944 118.700 -0.003 0.000 2.082 81 N HA 0.113 4.853 4.740 0.000 0.000 0.228 81 N C 0.065 175.522 175.510 -0.089 0.000 1.341 81 N CA 0.240 53.282 53.050 -0.013 0.000 0.873 81 N CB 1.294 39.788 38.487 0.012 0.000 1.137 81 N HN 0.720 nan 8.380 nan 0.000 0.505 82 T N -2.564 111.864 114.554 -0.210 0.000 3.487 82 T HA 0.129 4.479 4.350 0.000 0.000 0.287 82 T C -0.488 173.639 174.700 -0.956 0.000 1.004 82 T CA -0.357 61.358 62.100 -0.642 0.000 0.977 82 T CB -0.576 68.056 68.868 -0.393 0.000 1.180 82 T HN 0.043 nan 8.240 nan 0.000 0.490 83 H N 1.058 119.776 119.070 -0.585 0.000 2.846 83 H HA 0.413 4.969 4.556 0.000 0.000 0.278 83 H C -0.360 174.740 175.328 -0.381 0.000 1.117 83 H CA -1.588 54.211 56.048 -0.415 0.000 1.406 83 H CB -0.230 29.425 29.762 -0.177 0.000 1.445 83 H HN 0.381 nan 8.280 nan 0.000 0.469 84 F N 6.084 125.846 119.950 -0.313 0.000 2.869 84 F HA 0.190 4.717 4.527 0.001 0.000 0.298 84 F C -0.312 175.233 175.800 -0.424 0.000 1.235 84 F CA -0.162 57.649 58.000 -0.314 0.000 1.402 84 F CB -0.238 38.605 39.000 -0.261 0.000 1.142 84 F HN 0.261 nan 8.300 nan 0.000 0.529 85 L N -0.106 120.893 121.223 -0.373 0.000 2.422 85 L HA 0.314 4.654 4.340 0.000 0.000 0.264 85 L C 0.800 177.628 176.870 -0.070 0.000 0.984 85 L CA -0.860 53.835 54.840 -0.242 0.000 0.819 85 L CB 2.050 43.952 42.059 -0.263 0.000 1.330 85 L HN -0.103 nan 8.230 nan 0.000 0.410 86 Q N 0.030 119.806 119.800 -0.041 0.000 2.079 86 Q HA 0.061 4.402 4.340 0.000 0.000 0.200 86 Q C 0.429 176.458 176.000 0.048 0.000 0.974 86 Q CA 1.080 56.895 55.803 0.020 0.000 0.840 86 Q CB 0.246 28.991 28.738 0.011 0.000 0.898 86 Q HN 0.675 nan 8.270 nan 0.000 0.430 87 T N 1.022 115.596 114.554 0.032 0.000 2.894 87 T HA 0.431 4.781 4.350 0.000 0.000 0.309 87 T C -2.674 172.054 174.700 0.046 0.000 1.208 87 T CA -1.317 60.814 62.100 0.052 0.000 1.016 87 T CB 2.089 70.975 68.868 0.030 0.000 1.192 87 T HN -0.059 nan 8.240 nan 0.000 0.491 88 P HA 0.469 nan 4.420 nan 0.000 0.279 88 P C -2.754 174.632 177.300 0.143 0.000 1.252 88 P CA -1.541 61.609 63.100 0.083 0.000 0.811 88 P CB -0.179 31.556 31.700 0.059 0.000 1.035 89 P HA -0.030 nan 4.420 nan 0.000 0.269 89 P C 0.525 177.715 177.300 -0.184 0.000 1.217 89 P CA 0.048 63.123 63.100 -0.041 0.000 0.783 89 P CB 0.424 32.114 31.700 -0.018 0.000 0.898 90 A N 2.600 125.090 122.820 -0.549 0.000 1.873 90 A HA -0.061 4.259 4.320 0.000 0.000 0.215 90 A C 2.281 179.740 177.584 -0.208 0.000 1.186 90 A CA 2.063 53.784 52.037 -0.527 0.000 0.616 90 A CB -1.614 16.974 19.000 -0.687 0.000 0.823 90 A HN 0.579 nan 8.150 nan 0.000 0.442 91 A N 0.581 123.300 122.820 -0.169 0.000 1.881 91 A HA -0.178 4.142 4.320 0.000 0.000 0.219 91 A C 0.273 177.811 177.584 -0.076 0.000 1.215 91 A CA 2.343 54.313 52.037 -0.113 0.000 0.648 91 A CB -1.974 16.959 19.000 -0.112 0.000 0.832 91 A HN 0.463 nan 8.150 nan 0.000 0.455 92 P HA -0.125 nan 4.420 nan 0.000 0.218 92 P C 1.611 178.894 177.300 -0.027 0.000 1.149 92 P CA 1.429 64.510 63.100 -0.031 0.000 0.817 92 P CB -0.204 31.488 31.700 -0.013 0.000 0.785 93 M N -1.245 118.339 119.600 -0.028 0.000 2.067 93 M HA -0.126 4.354 4.480 0.000 0.000 0.260 93 M C 2.009 178.293 176.300 -0.026 0.000 1.069 93 M CA 1.627 56.917 55.300 -0.016 0.000 1.117 93 M CB -1.204 31.397 32.600 0.003 0.000 1.334 93 M HN -0.233 nan 8.290 nan 0.000 0.407 94 V N 0.744 120.632 119.914 -0.042 0.000 2.324 94 V HA -0.299 3.821 4.120 0.000 0.000 0.250 94 V C 2.673 178.742 176.094 -0.041 0.000 1.060 94 V CA 2.066 64.339 62.300 -0.046 0.000 1.042 94 V CB -1.436 30.351 31.823 -0.060 0.000 0.650 94 V HN 0.542 nan 8.190 nan 0.000 0.450 95 A N 0.024 122.819 122.820 -0.042 0.000 1.877 95 A HA -0.091 4.230 4.320 0.000 0.000 0.216 95 A C 2.422 179.991 177.584 -0.026 0.000 1.186 95 A CA 2.106 54.122 52.037 -0.036 0.000 0.620 95 A CB -0.817 18.161 19.000 -0.037 0.000 0.822 95 A HN 0.584 nan 8.150 nan 0.000 0.443 96 A N 0.205 123.013 122.820 -0.021 0.000 1.969 96 A HA -0.039 4.281 4.320 0.000 0.000 0.218 96 A C 2.441 180.015 177.584 -0.016 0.000 1.169 96 A CA 2.119 54.147 52.037 -0.016 0.000 0.635 96 A CB -0.848 18.145 19.000 -0.011 0.000 0.810 96 A HN 0.955 nan 8.150 nan 0.000 0.445 97 S N -0.233 115.455 115.700 -0.019 0.000 2.428 97 S HA 0.022 4.492 4.470 0.000 0.000 0.230 97 S C 1.546 176.132 174.600 -0.023 0.000 1.014 97 S CA 1.157 59.345 58.200 -0.020 0.000 0.957 97 S CB -0.501 62.684 63.200 -0.024 0.000 0.784 97 S HN 0.412 nan 8.310 nan 0.000 0.499 98 L N 1.041 122.249 121.223 -0.024 0.000 2.554 98 L HA 0.318 4.658 4.340 0.000 0.000 0.226 98 L C 1.895 178.755 176.870 -0.017 0.000 1.137 98 L CA 0.451 55.278 54.840 -0.023 0.000 0.863 98 L CB -0.482 41.562 42.059 -0.025 0.000 0.985 98 L HN 0.590 nan 8.230 nan 0.000 0.451 99 G N -0.008 108.782 108.800 -0.016 0.000 2.157 99 G HA2 -0.279 3.681 3.960 0.000 0.000 0.248 99 G HA3 -0.279 3.681 3.960 0.000 0.000 0.248 99 G C 0.384 175.277 174.900 -0.012 0.000 0.979 99 G CA 0.001 45.094 45.100 -0.012 0.000 0.650 99 G HN 0.450 nan 8.290 nan 0.000 0.529 100 A N 0.113 122.924 122.820 -0.015 0.000 2.807 100 A HA 0.763 5.083 4.320 0.000 0.000 0.307 100 A C 1.540 179.115 177.584 -0.015 0.000 1.532 100 A CA 1.309 53.337 52.037 -0.016 0.000 1.215 100 A CB -0.125 18.862 19.000 -0.021 0.000 1.127 100 A HN 1.695 nan 8.150 nan 0.000 0.543 101 K N 1.957 122.350 120.400 -0.011 0.000 1.986 101 K HA -0.128 4.192 4.320 0.000 0.000 0.230 101 K C 1.312 177.906 176.600 -0.009 0.000 1.048 101 K CA 1.972 58.253 56.287 -0.009 0.000 1.008 101 K CB -0.996 31.500 32.500 -0.007 0.000 0.737 101 K HN 1.718 nan 8.250 nan 0.000 0.447 102 G N 0.659 109.454 108.800 -0.008 0.000 4.904 102 G HA2 0.482 4.442 3.960 0.000 0.000 0.265 102 G HA3 0.482 4.442 3.960 0.000 0.000 0.265 102 G C 0.118 175.014 174.900 -0.008 0.000 1.227 102 G CA 0.089 45.185 45.100 -0.007 0.000 0.926 102 G HN 0.888 nan 8.290 nan 0.000 0.581 103 I N -0.708 119.854 120.570 -0.014 0.000 2.882 103 I HA 0.653 4.823 4.170 0.000 0.000 0.286 103 I C 0.699 176.806 176.117 -0.017 0.000 1.139 103 I CA -1.042 60.248 61.300 -0.017 0.000 1.379 103 I CB 0.803 38.788 38.000 -0.025 0.000 1.410 103 I HN 0.099 nan 8.210 nan 0.000 0.594 104 L N 3.277 124.493 121.223 -0.012 0.000 2.483 104 L HA 0.783 5.123 4.340 0.000 0.000 0.275 104 L C 0.272 177.117 176.870 -0.041 0.000 1.220 104 L CA 0.481 55.321 54.840 -0.000 0.000 0.833 104 L CB -0.294 41.778 42.059 0.022 0.000 1.102 104 L HN 0.995 nan 8.230 nan 0.000 0.490 105 G N 1.766 110.551 108.800 -0.026 0.000 2.498 105 G HA2 0.527 4.487 3.960 0.000 0.000 0.301 105 G HA3 0.527 4.487 3.960 0.000 0.000 0.301 105 G C -1.475 173.412 174.900 -0.022 0.000 1.577 105 G CA -0.410 44.608 45.100 -0.135 0.000 0.868 105 G HN 1.118 nan 8.290 nan 0.000 0.599 106 F N -0.727 119.201 119.950 -0.036 0.000 2.685 106 F HA 0.804 5.331 4.527 0.000 0.000 0.315 106 F C -1.336 174.434 175.800 -0.050 0.000 1.126 106 F CA -1.455 56.519 58.000 -0.042 0.000 0.950 106 F CB 1.563 40.542 39.000 -0.034 0.000 1.360 106 F HN 0.270 nan 8.300 nan 0.000 0.469 107 D N 2.342 122.888 120.400 0.243 0.000 2.232 107 D HA 0.415 5.055 4.640 0.000 0.000 0.242 107 D C -1.045 175.390 176.300 0.225 0.000 1.093 107 D CA -0.005 54.070 54.000 0.125 0.000 0.845 107 D CB 2.324 43.128 40.800 0.007 0.000 1.124 107 D HN 0.697 nan 8.370 nan 0.000 0.467 108 L N 1.405 122.741 121.223 0.188 0.000 2.296 108 L HA 0.424 4.765 4.340 0.000 0.000 0.286 108 L C -0.523 176.396 176.870 0.081 0.000 1.023 108 L CA -0.346 54.592 54.840 0.163 0.000 0.812 108 L CB 1.401 43.593 42.059 0.222 0.000 1.223 108 L HN 0.212 nan 8.230 nan 0.000 0.421 109 S N 3.598 119.317 115.700 0.032 0.000 2.498 109 S HA 0.813 5.283 4.470 0.000 0.000 0.317 109 S C -0.110 174.477 174.600 -0.022 0.000 1.090 109 S CA 0.033 58.243 58.200 0.018 0.000 1.089 109 S CB 1.429 64.636 63.200 0.012 0.000 0.997 109 S HN 0.772 nan 8.310 nan 0.000 0.470 110 A N 3.648 126.479 122.820 0.018 0.000 3.066 110 A HA 0.620 4.940 4.320 0.000 0.000 0.194 110 A C 0.805 178.444 177.584 0.092 0.000 0.972 110 A CA 0.105 52.152 52.037 0.015 0.000 1.183 110 A CB -0.682 18.293 19.000 -0.042 0.000 1.269 110 A HN 1.858 nan 8.150 nan 0.000 0.567 111 G N -0.368 108.466 108.800 0.058 0.000 2.578 111 G HA2 -0.353 3.607 3.960 0.000 0.000 0.284 111 G HA3 -0.353 3.607 3.960 0.000 0.000 0.284 111 G C 1.213 176.147 174.900 0.056 0.000 1.283 111 G CA 0.264 45.395 45.100 0.052 0.000 0.944 111 G HN 1.230 nan 8.290 nan 0.000 0.558 112 C N 0.343 119.635 119.300 -0.013 0.000 2.398 112 C HA 0.105 4.565 4.460 0.000 0.000 0.279 112 C C 3.289 178.216 174.990 -0.106 0.000 1.250 112 C CA 2.034 60.944 59.018 -0.180 0.000 1.786 112 C CB -1.814 25.536 27.740 -0.650 0.000 2.018 112 C HN 1.397 nan 8.230 nan 0.000 0.494 113 A N 0.508 123.351 122.820 0.038 0.000 2.251 113 A HA 0.392 4.713 4.320 0.000 0.000 0.209 113 A C 2.181 179.926 177.584 0.269 0.000 1.187 113 A CA 0.973 53.101 52.037 0.151 0.000 0.823 113 A CB -0.698 18.429 19.000 0.212 0.000 0.846 113 A HN 0.541 nan 8.150 nan 0.000 0.486 114 G N -0.286 108.665 108.800 0.253 0.000 2.469 114 G HA2 -0.289 3.671 3.960 0.000 0.000 0.220 114 G HA3 -0.289 3.671 3.960 0.000 0.000 0.220 114 G C 1.334 176.400 174.900 0.277 0.000 1.136 114 G CA 1.305 46.569 45.100 0.272 0.000 0.759 114 G HN 0.551 nan 8.290 nan 0.000 0.562 115 F N 2.240 122.261 119.950 0.119 0.000 2.113 115 F HA 0.085 4.613 4.527 0.000 0.000 0.297 115 F C 2.590 178.440 175.800 0.084 0.000 1.103 115 F CA 1.579 59.633 58.000 0.090 0.000 1.248 115 F CB -0.490 38.552 39.000 0.070 0.000 0.999 115 F HN 0.110 nan 8.300 nan 0.000 0.475 116 G N -0.919 107.929 108.800 0.080 0.000 2.440 116 G HA2 -0.327 3.634 3.960 0.000 0.000 0.218 116 G HA3 -0.327 3.634 3.960 0.000 0.000 0.218 116 G C 1.443 176.268 174.900 -0.125 0.000 1.154 116 G CA 1.143 46.200 45.100 -0.070 0.000 0.767 116 G HN 0.434 nan 8.290 nan 0.000 0.552 117 Y N 1.217 121.508 120.300 -0.015 0.000 2.181 117 Y HA 0.042 4.592 4.550 0.000 0.000 0.288 117 Y C 3.116 178.988 175.900 -0.046 0.000 1.146 117 Y CA 0.844 58.935 58.100 -0.014 0.000 1.164 117 Y CB -0.442 38.027 38.460 0.015 0.000 0.982 117 Y HN 0.270 nan 8.280 nan 0.000 0.515 118 A N -0.624 122.235 122.820 0.065 0.000 1.898 118 A HA -0.135 4.185 4.320 0.000 0.000 0.216 118 A C 2.157 179.647 177.584 -0.156 0.000 1.181 118 A CA 1.344 53.364 52.037 -0.027 0.000 0.620 118 A CB -1.026 17.943 19.000 -0.052 0.000 0.819 118 A HN 0.369 nan 8.150 nan 0.000 0.442 119 L N 0.313 121.321 121.223 -0.359 0.000 2.012 119 L HA -0.084 4.257 4.340 0.000 0.000 0.210 119 L C 2.411 179.191 176.870 -0.150 0.000 1.073 119 L CA 2.322 56.952 54.840 -0.350 0.000 0.748 119 L CB -1.217 40.529 42.059 -0.521 0.000 0.891 119 L HN 0.327 nan 8.230 nan 0.000 0.431 120 G N -1.614 107.129 108.800 -0.095 0.000 2.422 120 G HA2 -0.162 3.798 3.960 0.000 0.000 0.218 120 G HA3 -0.162 3.798 3.960 0.000 0.000 0.218 120 G C 1.576 176.484 174.900 0.014 0.000 1.140 120 G CA 0.752 45.836 45.100 -0.026 0.000 0.775 120 G HN 0.621 nan 8.290 nan 0.000 0.545 121 A N 1.217 124.063 122.820 0.043 0.000 1.873 121 A HA 0.355 4.675 4.320 0.000 0.000 0.215 121 A C 2.823 180.439 177.584 0.055 0.000 1.186 121 A CA 2.062 54.150 52.037 0.085 0.000 0.616 121 A CB -0.832 18.271 19.000 0.171 0.000 0.823 121 A HN 0.699 nan 8.150 nan 0.000 0.442 122 A N 0.100 122.922 122.820 0.005 0.000 1.865 122 A HA 0.098 4.418 4.320 0.000 0.000 0.217 122 A C 2.546 180.118 177.584 -0.020 0.000 1.191 122 A CA 2.408 54.431 52.037 -0.025 0.000 0.623 122 A CB -1.209 17.750 19.000 -0.069 0.000 0.826 122 A HN 1.123 nan 8.150 nan 0.000 0.444 123 A N 0.064 122.867 122.820 -0.028 0.000 1.892 123 A HA -0.263 4.057 4.320 0.000 0.000 0.218 123 A C 1.797 179.375 177.584 -0.009 0.000 1.188 123 A CA 2.096 54.119 52.037 -0.024 0.000 0.631 123 A CB -0.803 18.180 19.000 -0.027 0.000 0.822 123 A HN 0.500 nan 8.150 nan 0.000 0.447 124 D N -0.782 119.621 120.400 0.005 0.000 2.116 124 D HA -0.211 4.429 4.640 0.000 0.000 0.193 124 D C 1.895 178.204 176.300 0.014 0.000 0.998 124 D CA 1.756 55.764 54.000 0.014 0.000 0.836 124 D CB -0.398 40.418 40.800 0.028 0.000 0.951 124 D HN 0.536 nan 8.370 nan 0.000 0.449 125 M N -0.048 119.565 119.600 0.021 0.000 2.229 125 M HA -0.113 4.367 4.480 0.000 0.000 0.264 125 M C 1.963 178.267 176.300 0.006 0.000 1.063 125 M CA 1.117 56.430 55.300 0.023 0.000 1.114 125 M CB 0.095 32.717 32.600 0.037 0.000 1.387 125 M HN -0.043 nan 8.290 nan 0.000 0.420 126 I N -0.639 119.928 120.570 -0.005 0.000 2.333 126 I HA -0.234 3.936 4.170 0.000 0.000 0.246 126 I C 2.282 178.391 176.117 -0.014 0.000 1.106 126 I CA 0.989 62.280 61.300 -0.014 0.000 1.411 126 I CB -0.364 37.620 38.000 -0.026 0.000 1.082 126 I HN 0.215 nan 8.210 nan 0.000 0.420 127 R N 0.658 121.150 120.500 -0.013 0.000 2.189 127 R HA -0.055 4.285 4.340 0.000 0.000 0.223 127 R C 2.255 178.552 176.300 -0.005 0.000 1.092 127 R CA 1.201 57.294 56.100 -0.012 0.000 0.989 127 R CB -0.416 29.877 30.300 -0.010 0.000 0.876 127 R HN 0.431 nan 8.270 nan 0.000 0.457 128 G N -0.776 108.024 108.800 -0.001 0.000 2.494 128 G HA2 0.075 4.036 3.960 0.000 0.000 0.216 128 G HA3 0.075 4.036 3.960 0.000 0.000 0.216 128 G C 0.920 175.820 174.900 0.001 0.000 1.140 128 G CA 0.605 45.706 45.100 0.002 0.000 0.801 128 G HN 0.455 nan 8.290 nan 0.000 0.536 129 G N -1.186 107.613 108.800 -0.001 0.000 2.163 129 G HA2 -0.088 3.872 3.960 0.000 0.000 0.213 129 G HA3 -0.088 3.872 3.960 0.000 0.000 0.213 129 G C 1.225 176.125 174.900 0.001 0.000 0.991 129 G CA 0.590 45.689 45.100 -0.002 0.000 0.653 129 G HN 0.995 nan 8.290 nan 0.000 0.518 130 G N -0.180 108.623 108.800 0.006 0.000 2.448 130 G HA2 0.531 4.491 3.960 0.000 0.000 0.218 130 G HA3 0.531 4.491 3.960 0.000 0.000 0.218 130 G C 0.737 175.642 174.900 0.007 0.000 1.135 130 G CA 2.124 47.231 45.100 0.011 0.000 0.784 130 G HN 1.874 nan 8.290 nan 0.000 0.543 131 A N -2.095 120.725 122.820 0.001 0.000 2.594 131 A HA 0.806 5.126 4.320 0.000 0.000 0.291 131 A C 0.487 178.064 177.584 -0.013 0.000 1.105 131 A CA 0.378 52.411 52.037 -0.007 0.000 0.694 131 A CB 0.860 19.853 19.000 -0.012 0.000 1.291 131 A HN 0.712 nan 8.150 nan 0.000 0.410 132 A N -0.224 122.586 122.820 -0.016 0.000 1.938 132 A HA 0.557 4.878 4.320 0.000 0.000 0.207 132 A C 0.839 178.408 177.584 -0.024 0.000 1.292 132 A CA 1.636 53.662 52.037 -0.019 0.000 0.700 132 A CB -0.119 18.871 19.000 -0.016 0.000 0.947 132 A HN 1.003 nan 8.150 nan 0.000 0.476 133 T N 0.218 114.758 114.554 -0.023 0.000 2.876 133 T HA 0.706 5.056 4.350 0.000 0.000 0.289 133 T C -0.699 173.984 174.700 -0.028 0.000 1.014 133 T CA -0.166 61.919 62.100 -0.025 0.000 0.986 133 T CB 1.576 70.433 68.868 -0.019 0.000 1.021 133 T HN 0.268 nan 8.240 nan 0.000 0.458 134 M N 2.418 121.999 119.600 -0.032 0.000 2.531 134 M HA 0.478 4.958 4.480 0.000 0.000 0.286 134 M C -1.531 174.748 176.300 -0.035 0.000 1.232 134 M CA -0.807 54.468 55.300 -0.043 0.000 0.877 134 M CB 2.550 35.115 32.600 -0.058 0.000 1.726 134 M HN 0.361 nan 8.290 nan 0.000 0.463 135 L N 1.888 123.086 121.223 -0.042 0.000 2.325 135 L HA 0.670 5.010 4.340 0.000 0.000 0.279 135 L C -0.868 175.981 176.870 -0.035 0.000 1.054 135 L CA -0.787 54.039 54.840 -0.023 0.000 0.804 135 L CB 1.634 43.679 42.059 -0.023 0.000 1.200 135 L HN 0.361 nan 8.230 nan 0.000 0.436 136 V N 3.960 123.882 119.914 0.013 0.000 2.483 136 V HA 0.376 4.497 4.120 0.000 0.000 0.297 136 V C -0.631 175.557 176.094 0.156 0.000 1.027 136 V CA -0.622 61.697 62.300 0.031 0.000 0.855 136 V CB 2.190 33.995 31.823 -0.030 0.000 0.995 136 V HN 0.430 nan 8.190 nan 0.000 0.424 137 V N 5.156 125.142 119.914 0.120 0.000 2.376 137 V HA 0.754 4.874 4.120 0.000 0.000 0.287 137 V C 0.584 176.769 176.094 0.151 0.000 1.015 137 V CA -0.104 62.275 62.300 0.133 0.000 0.834 137 V CB 1.455 33.310 31.823 0.053 0.000 1.001 137 V HN 0.943 nan 8.190 nan 0.000 0.428 138 G N 4.063 112.975 108.800 0.186 0.000 2.360 138 G HA2 0.468 4.428 3.960 0.000 0.000 0.279 138 G HA3 0.468 4.428 3.960 0.000 0.000 0.279 138 G C -0.093 174.844 174.900 0.062 0.000 1.189 138 G CA 0.200 45.374 45.100 0.124 0.000 0.941 138 G HN 0.807 nan 8.290 nan 0.000 0.445 139 T N 1.010 115.601 114.554 0.063 0.000 2.907 139 T HA 0.642 4.992 4.350 0.000 0.000 0.292 139 T C -1.277 173.456 174.700 0.054 0.000 1.043 139 T CA -0.544 61.590 62.100 0.058 0.000 1.003 139 T CB 2.021 70.915 68.868 0.044 0.000 1.084 139 T HN 0.504 nan 8.240 nan 0.000 0.483 140 E N 1.560 121.802 120.200 0.069 0.000 2.388 140 E HA 0.360 4.710 4.350 0.000 0.000 0.289 140 E C -1.616 175.039 176.600 0.092 0.000 0.944 140 E CA -0.478 55.961 56.400 0.066 0.000 0.792 140 E CB 1.456 31.211 29.700 0.092 0.000 1.239 140 E HN 0.496 nan 8.360 nan 0.000 0.412 141 K N 5.150 125.599 120.400 0.082 0.000 2.679 141 K HA 0.301 4.622 4.320 0.000 0.000 0.188 141 K C 0.029 176.732 176.600 0.171 0.000 1.055 141 K CA -0.052 56.317 56.287 0.137 0.000 1.006 141 K CB 0.139 32.749 32.500 0.184 0.000 1.317 141 K HN 0.564 nan 8.250 nan 0.000 0.584 142 L N 0.703 122.002 121.223 0.127 0.000 2.291 142 L HA -0.085 4.255 4.340 0.000 0.000 0.214 142 L C 2.050 178.930 176.870 0.017 0.000 1.120 142 L CA 0.401 55.303 54.840 0.104 0.000 0.799 142 L CB -0.238 41.897 42.059 0.126 0.000 0.925 142 L HN 0.519 nan 8.230 nan 0.000 0.446 143 S N 0.756 116.373 115.700 -0.138 0.000 2.422 143 S HA -0.201 4.270 4.470 0.000 0.000 0.248 143 S C -0.505 173.931 174.600 -0.273 0.000 1.069 143 S CA 2.414 60.302 58.200 -0.520 0.000 1.214 143 S CB -1.076 61.774 63.200 -0.583 0.000 1.122 143 S HN 0.312 nan 8.310 nan 0.000 0.432 144 P HA 0.056 nan 4.420 nan 0.000 0.242 144 P C 1.002 178.300 177.300 -0.003 0.000 1.197 144 P CA 1.009 64.058 63.100 -0.084 0.000 0.765 144 P CB -0.271 31.329 31.700 -0.167 0.000 0.936 145 T N -4.393 110.193 114.554 0.054 0.000 3.060 145 T HA 0.200 4.550 4.350 0.000 0.000 0.249 145 T C 0.626 175.459 174.700 0.220 0.000 1.079 145 T CA -0.093 62.082 62.100 0.125 0.000 1.013 145 T CB -0.548 68.385 68.868 0.110 0.000 0.975 145 T HN -0.061 nan 8.240 nan 0.000 0.518 146 I N 2.721 123.368 120.570 0.128 0.000 2.371 146 I HA 0.295 4.465 4.170 0.000 0.000 0.290 146 I C -0.136 175.900 176.117 -0.134 0.000 1.028 146 I CA -0.695 60.636 61.300 0.052 0.000 1.345 146 I CB 0.929 38.978 38.000 0.083 0.000 1.407 146 I HN 0.122 nan 8.210 nan 0.000 0.501 147 D N 6.595 126.694 120.400 -0.502 0.000 2.325 147 D HA 0.124 4.765 4.640 0.000 0.000 0.251 147 D C 0.894 177.003 176.300 -0.318 0.000 1.196 147 D CA -0.313 53.115 54.000 -0.954 0.000 0.866 147 D CB 0.910 41.010 40.800 -1.166 0.000 1.101 147 D HN 0.332 nan 8.370 nan 0.000 0.476 148 M N 3.229 122.742 119.600 -0.144 0.000 2.632 148 M HA -0.076 4.405 4.480 0.000 0.000 0.256 148 M C 0.230 176.491 176.300 -0.065 0.000 1.080 148 M CA 0.765 56.049 55.300 -0.027 0.000 1.084 148 M CB -0.553 32.064 32.600 0.028 0.000 1.439 148 M HN 0.572 nan 8.290 nan 0.000 0.509 149 Y N -0.103 120.096 120.300 -0.168 0.000 2.524 149 Y HA 0.123 4.674 4.550 0.000 0.000 0.266 149 Y C 2.118 177.948 175.900 -0.118 0.000 1.180 149 Y CA 0.309 58.338 58.100 -0.119 0.000 1.244 149 Y CB -1.278 37.116 38.460 -0.110 0.000 1.125 149 Y HN 0.432 nan 8.280 nan 0.000 0.524 150 D N 0.793 121.172 120.400 -0.034 0.000 2.087 150 D HA -0.231 4.409 4.640 0.000 0.000 0.192 150 D C 1.696 177.978 176.300 -0.031 0.000 0.993 150 D CA 2.111 56.074 54.000 -0.062 0.000 0.828 150 D CB -0.495 40.235 40.800 -0.117 0.000 0.968 150 D HN 0.453 nan 8.370 nan 0.000 0.448 151 R N -2.203 118.276 120.500 -0.035 0.000 3.997 151 R HA -0.178 4.162 4.340 0.000 0.000 0.431 151 R C 1.843 178.242 176.300 0.166 0.000 1.066 151 R CA 1.022 57.154 56.100 0.054 0.000 1.382 151 R CB -1.805 28.497 30.300 0.003 0.000 1.978 151 R HN 0.595 nan 8.270 nan 0.000 0.550 152 G N -0.066 108.748 108.800 0.024 0.000 2.781 152 G HA2 0.008 3.969 3.960 0.000 0.000 0.208 152 G HA3 0.008 3.969 3.960 0.000 0.000 0.208 152 G C 0.626 175.424 174.900 -0.170 0.000 1.099 152 G CA 0.595 45.746 45.100 0.085 0.000 0.776 152 G HN 0.395 nan 8.290 nan 0.000 0.532 153 N N -0.663 117.761 118.700 -0.459 0.000 1.958 153 N HA -0.067 4.673 4.740 0.000 0.000 0.223 153 N C 1.482 176.725 175.510 -0.444 0.000 1.395 153 N CA 0.522 53.267 53.050 -0.507 0.000 0.737 153 N CB -1.193 37.322 38.487 0.047 0.000 1.155 153 N HN 0.187 nan 8.380 nan 0.000 0.529 154 C N -0.069 118.926 119.300 -0.509 0.000 2.425 154 C HA 0.130 4.591 4.460 0.000 0.000 0.277 154 C C 2.175 177.133 174.990 -0.053 0.000 1.280 154 C CA 0.513 59.433 59.018 -0.164 0.000 1.744 154 C CB -1.974 25.718 27.740 -0.080 0.000 1.989 154 C HN 0.365 nan 8.230 nan 0.000 0.491 155 F N 0.595 120.623 119.950 0.130 0.000 2.661 155 F HA 0.334 4.861 4.527 0.000 0.000 0.298 155 F C 1.989 177.819 175.800 0.051 0.000 1.137 155 F CA -0.176 57.883 58.000 0.097 0.000 1.454 155 F CB -1.137 37.925 39.000 0.105 0.000 1.103 155 F HN 0.139 nan 8.300 nan 0.000 0.577 156 I N -0.391 120.150 120.570 -0.048 0.000 2.206 156 I HA -0.103 4.067 4.170 0.000 0.000 0.239 156 I C 0.581 176.565 176.117 -0.222 0.000 1.078 156 I CA 0.697 61.882 61.300 -0.192 0.000 1.367 156 I CB -0.230 37.397 38.000 -0.623 0.000 1.078 156 I HN -0.067 nan 8.210 nan 0.000 0.413 157 F N 0.807 120.837 119.950 0.133 0.000 2.375 157 F HA 0.527 5.054 4.527 0.000 0.000 0.333 157 F C 0.457 176.407 175.800 0.251 0.000 1.104 157 F CA -0.471 57.623 58.000 0.156 0.000 1.149 157 F CB 0.742 39.814 39.000 0.121 0.000 1.190 157 F HN -0.041 nan 8.300 nan 0.000 0.533 158 A N 1.249 124.310 122.820 0.403 0.000 2.567 158 A HA 0.689 5.009 4.320 0.000 0.000 0.289 158 A C -1.679 176.078 177.584 0.288 0.000 1.177 158 A CA -0.911 51.369 52.037 0.404 0.000 0.694 158 A CB 1.256 20.431 19.000 0.292 0.000 1.292 158 A HN 0.551 nan 8.150 nan 0.000 0.425 159 D N -0.809 119.758 120.400 0.278 0.000 2.272 159 D HA 0.745 5.385 4.640 0.000 0.000 0.247 159 D C 0.251 176.635 176.300 0.141 0.000 0.990 159 D CA 0.824 54.939 54.000 0.191 0.000 0.931 159 D CB 1.752 42.664 40.800 0.187 0.000 1.195 159 D HN 1.279 nan 8.370 nan 0.000 0.477 160 G N -1.258 107.617 108.800 0.126 0.000 2.337 160 G HA2 0.600 4.560 3.960 0.000 0.000 0.298 160 G HA3 0.600 4.560 3.960 0.000 0.000 0.298 160 G C -1.990 172.985 174.900 0.125 0.000 1.335 160 G CA -0.162 45.001 45.100 0.104 0.000 0.875 160 G HN 0.661 nan 8.290 nan 0.000 0.579 161 A N -1.242 121.664 122.820 0.142 0.000 2.572 161 A HA 1.132 5.452 4.320 0.000 0.000 0.295 161 A C -0.362 177.269 177.584 0.079 0.000 1.072 161 A CA 0.270 52.377 52.037 0.116 0.000 0.691 161 A CB 1.591 20.682 19.000 0.150 0.000 1.291 161 A HN 2.624 nan 8.150 nan 0.000 0.404 162 A N 0.106 122.940 122.820 0.024 0.000 2.488 162 A HA 0.841 5.162 4.320 0.000 0.000 0.295 162 A C -0.490 177.096 177.584 0.003 0.000 1.045 162 A CA 0.238 52.274 52.037 -0.002 0.000 0.703 162 A CB 1.006 19.965 19.000 -0.069 0.000 1.271 162 A HN 2.486 nan 8.150 nan 0.000 0.400 163 A N 1.479 124.324 122.820 0.043 0.000 2.330 163 A HA 0.810 5.130 4.320 0.000 0.000 0.327 163 A C -0.050 177.594 177.584 0.100 0.000 1.155 163 A CA -0.209 51.877 52.037 0.082 0.000 0.803 163 A CB 0.997 20.031 19.000 0.057 0.000 1.208 163 A HN 2.127 nan 8.150 nan 0.000 0.477 164 V N 0.431 120.442 119.914 0.163 0.000 2.667 164 V HA 0.794 4.914 4.120 0.000 0.000 0.308 164 V C -0.208 175.940 176.094 0.089 0.000 1.048 164 V CA -0.826 61.562 62.300 0.145 0.000 0.928 164 V CB 1.328 33.291 31.823 0.234 0.000 1.004 164 V HN 0.574 nan 8.190 nan 0.000 0.444 165 V N 4.027 123.978 119.914 0.062 0.000 2.407 165 V HA 0.504 4.625 4.120 0.000 0.000 0.278 165 V C -0.001 176.108 176.094 0.025 0.000 1.037 165 V CA -0.322 61.998 62.300 0.033 0.000 0.900 165 V CB 1.460 33.298 31.823 0.025 0.000 0.983 165 V HN 0.772 nan 8.190 nan 0.000 0.459 166 V N 4.287 124.202 119.914 0.002 0.000 2.495 166 V HA 0.989 5.110 4.120 0.000 0.000 0.298 166 V C 0.537 176.615 176.094 -0.028 0.000 1.031 166 V CA 0.211 62.503 62.300 -0.014 0.000 0.871 166 V CB 1.274 33.080 31.823 -0.028 0.000 0.988 166 V HN 1.075 nan 8.190 nan 0.000 0.432 167 G N 2.859 111.634 108.800 -0.041 0.000 2.561 167 G HA2 0.435 4.395 3.960 0.000 0.000 0.310 167 G HA3 0.435 4.395 3.960 0.000 0.000 0.310 167 G C -1.246 173.606 174.900 -0.080 0.000 1.292 167 G CA -0.564 44.507 45.100 -0.049 0.000 0.811 167 G HN 0.597 nan 8.290 nan 0.000 0.482 168 E N -0.184 119.971 120.200 -0.076 0.000 2.398 168 E HA 0.483 4.834 4.350 0.000 0.000 0.263 168 E C -0.228 176.282 176.600 -0.149 0.000 1.046 168 E CA 0.256 56.595 56.400 -0.102 0.000 0.908 168 E CB 0.579 30.238 29.700 -0.068 0.000 0.963 168 E HN 0.609 nan 8.360 nan 0.000 0.431 169 T N 0.924 115.338 114.554 -0.234 0.000 2.868 169 T HA 0.325 4.676 4.350 0.000 0.000 0.306 169 T C -2.330 172.207 174.700 -0.271 0.000 1.224 169 T CA -1.415 60.473 62.100 -0.354 0.000 1.012 169 T CB 1.434 69.761 68.868 -0.902 0.000 1.221 169 T HN 0.203 nan 8.240 nan 0.000 0.499 170 P HA 0.128 nan 4.420 nan 0.000 0.216 170 P C 0.326 177.637 177.300 0.018 0.000 1.153 170 P CA 0.467 63.566 63.100 -0.002 0.000 0.844 170 P CB -0.196 31.573 31.700 0.115 0.000 0.787 171 F N -0.752 119.203 119.950 0.009 0.000 2.375 171 F HA 0.600 5.127 4.527 -0.000 0.000 0.333 171 F C 0.477 176.283 175.800 0.011 0.000 1.104 171 F CA -2.016 55.990 58.000 0.010 0.000 1.149 171 F CB -0.117 38.889 39.000 0.011 0.000 1.190 171 F HN -0.332 nan 8.300 nan 0.000 0.533 172 Q N 2.162 122.002 119.800 0.067 0.000 2.281 172 Q HA 0.379 4.719 4.340 0.000 0.000 0.267 172 Q C 0.629 176.701 176.000 0.120 0.000 1.053 172 Q CA 0.688 56.493 55.803 0.004 0.000 0.905 172 Q CB 1.142 29.904 28.738 0.041 0.000 1.195 172 Q HN 0.973 nan 8.270 nan 0.000 0.398 173 G N 4.123 112.917 108.800 -0.010 0.000 2.743 173 G HA2 0.204 4.164 3.960 0.000 0.000 0.206 173 G HA3 0.204 4.164 3.960 0.000 0.000 0.206 173 G C 0.088 175.056 174.900 0.114 0.000 1.115 173 G CA -0.129 45.066 45.100 0.158 0.000 0.782 173 G HN 0.581 nan 8.290 nan 0.000 0.524 174 I N 1.318 121.913 120.570 0.042 0.000 2.406 174 I HA 0.507 4.678 4.170 0.000 0.000 0.290 174 I C 0.819 176.954 176.117 0.031 0.000 0.999 174 I CA -1.091 60.231 61.300 0.036 0.000 1.124 174 I CB 2.053 40.056 38.000 0.005 0.000 1.289 174 I HN 0.026 nan 8.210 nan 0.000 0.441 175 G N 5.318 114.141 108.800 0.039 0.000 2.621 175 G HA2 0.473 4.433 3.960 0.000 0.000 0.271 175 G HA3 0.473 4.433 3.960 0.000 0.000 0.271 175 G C -2.672 172.241 174.900 0.022 0.000 1.236 175 G CA -1.214 43.907 45.100 0.034 0.000 0.958 175 G HN 0.328 nan 8.290 nan 0.000 0.512 176 P HA 0.168 nan 4.420 nan 0.000 0.268 176 P C 0.002 177.313 177.300 0.018 0.000 1.204 176 P CA 0.168 63.279 63.100 0.019 0.000 0.768 176 P CB 0.525 32.237 31.700 0.021 0.000 0.842 177 T N 2.662 117.224 114.554 0.012 0.000 2.799 177 T HA 0.190 4.540 4.350 0.000 0.000 0.296 177 T C 0.229 174.936 174.700 0.012 0.000 0.947 177 T CA -0.147 61.953 62.100 0.000 0.000 1.141 177 T CB 0.015 68.879 68.868 -0.006 0.000 0.891 177 T HN 0.035 nan 8.240 nan 0.000 0.533 178 V N 3.340 123.265 119.914 0.019 0.000 2.347 178 V HA 0.755 4.875 4.120 0.000 0.000 0.280 178 V C 0.268 176.397 176.094 0.059 0.000 1.021 178 V CA -0.493 61.842 62.300 0.059 0.000 0.847 178 V CB 0.755 32.626 31.823 0.080 0.000 0.990 178 V HN 1.118 nan 8.190 nan 0.000 0.444 179 A N 3.777 126.621 122.820 0.039 0.000 2.569 179 A HA 1.077 5.398 4.320 0.000 0.000 0.290 179 A C -0.125 177.318 177.584 -0.235 0.000 1.136 179 A CA -0.120 51.827 52.037 -0.149 0.000 0.710 179 A CB 2.172 20.975 19.000 -0.328 0.000 1.303 179 A HN 1.535 nan 8.150 nan 0.000 0.413 180 G N -1.172 107.206 108.800 -0.704 0.000 2.315 180 G HA2 0.696 4.656 3.960 0.000 0.000 0.294 180 G HA3 0.696 4.656 3.960 0.000 0.000 0.294 180 G C -0.696 173.751 174.900 -0.754 0.000 1.300 180 G CA 0.562 45.239 45.100 -0.706 0.000 0.843 180 G HN 2.130 nan 8.290 nan 0.000 0.527 181 S N -1.287 114.261 115.700 -0.254 0.000 2.790 181 S HA 0.813 5.284 4.470 0.000 0.000 0.292 181 S C -2.060 172.628 174.600 0.147 0.000 1.197 181 S CA -0.544 57.652 58.200 -0.008 0.000 0.851 181 S CB 2.647 65.841 63.200 -0.009 0.000 1.217 181 S HN 0.903 nan 8.310 nan 0.000 0.526 182 D N -0.550 119.898 120.400 0.080 0.000 2.411 182 D HA 0.386 5.026 4.640 0.000 0.000 0.239 182 D C 0.855 177.136 176.300 -0.032 0.000 1.307 182 D CA -0.077 53.957 54.000 0.056 0.000 0.930 182 D CB 0.752 41.607 40.800 0.091 0.000 1.395 182 D HN 0.731 nan 8.370 nan 0.000 0.536 183 G N 1.538 110.331 108.800 -0.012 0.000 2.471 183 G HA2 -0.194 3.766 3.960 0.000 0.000 0.219 183 G HA3 -0.194 3.766 3.960 0.000 0.000 0.219 183 G C 1.220 176.105 174.900 -0.026 0.000 1.125 183 G CA 0.370 45.453 45.100 -0.028 0.000 0.775 183 G HN 0.334 nan 8.290 nan 0.000 0.548 184 E N 0.719 120.913 120.200 -0.010 0.000 2.204 184 E HA -0.101 4.249 4.350 0.000 0.000 0.195 184 E C 1.881 178.468 176.600 -0.021 0.000 0.990 184 E CA 0.792 57.188 56.400 -0.005 0.000 0.821 184 E CB -0.073 29.636 29.700 0.015 0.000 0.750 184 E HN 0.592 nan 8.360 nan 0.000 0.477 185 Q N -0.645 119.123 119.800 -0.053 0.000 2.201 185 Q HA 0.368 4.709 4.340 0.000 0.000 0.236 185 Q C 1.351 177.287 176.000 -0.107 0.000 0.857 185 Q CA 0.082 55.835 55.803 -0.083 0.000 1.025 185 Q CB 0.850 29.504 28.738 -0.139 0.000 1.124 185 Q HN 0.117 nan 8.270 nan 0.000 0.473 186 A N 0.959 123.732 122.820 -0.078 0.000 1.978 186 A HA -0.207 4.113 4.320 0.000 0.000 0.220 186 A C 1.441 178.990 177.584 -0.058 0.000 1.170 186 A CA 1.557 53.550 52.037 -0.072 0.000 0.636 186 A CB -0.055 18.915 19.000 -0.051 0.000 0.810 186 A HN 0.224 nan 8.150 nan 0.000 0.448 187 D N -0.495 119.879 120.400 -0.043 0.000 2.363 187 D HA 0.201 4.841 4.640 0.000 0.000 0.220 187 D C 1.998 178.289 176.300 -0.015 0.000 0.994 187 D CA 0.831 54.815 54.000 -0.027 0.000 0.890 187 D CB -0.080 40.710 40.800 -0.017 0.000 0.906 187 D HN 0.431 nan 8.370 nan 0.000 0.530 188 A N 0.317 123.121 122.820 -0.025 0.000 1.908 188 A HA -0.081 4.239 4.320 0.000 0.000 0.218 188 A C 1.124 178.729 177.584 0.035 0.000 1.181 188 A CA 0.853 52.891 52.037 0.002 0.000 0.627 188 A CB -0.090 18.890 19.000 -0.033 0.000 0.818 188 A HN 0.242 nan 8.150 nan 0.000 0.445 189 I N 0.121 120.702 120.570 0.018 0.000 2.448 189 I HA 0.393 4.564 4.170 0.000 0.000 0.281 189 I C -0.249 175.868 176.117 0.000 0.000 1.027 189 I CA -0.540 60.789 61.300 0.048 0.000 1.111 189 I CB 1.403 39.460 38.000 0.095 0.000 1.236 189 I HN 0.441 nan 8.210 nan 0.000 0.452 190 R N 4.632 125.123 120.500 -0.015 0.000 2.739 190 R HA 0.465 4.805 4.340 0.000 0.000 0.271 190 R C -1.436 174.818 176.300 -0.078 0.000 1.010 190 R CA -0.951 55.121 56.100 -0.047 0.000 0.897 190 R CB 1.875 32.149 30.300 -0.044 0.000 1.236 190 R HN 0.539 nan 8.270 nan 0.000 0.466 191 Q N 1.704 121.437 119.800 -0.113 0.000 2.295 191 Q HA 0.026 4.366 4.340 0.000 0.000 0.259 191 Q C 0.161 176.054 176.000 -0.177 0.000 0.976 191 Q CA -0.186 55.507 55.803 -0.182 0.000 0.923 191 Q CB 1.123 29.703 28.738 -0.263 0.000 1.185 191 Q HN 0.740 nan 8.270 nan 0.000 0.410 192 D N 4.460 124.760 120.400 -0.167 0.000 2.183 192 D HA -0.073 4.567 4.640 0.000 0.000 0.203 192 D C 0.370 176.575 176.300 -0.158 0.000 0.969 192 D CA 0.924 54.848 54.000 -0.126 0.000 0.842 192 D CB 0.189 40.943 40.800 -0.076 0.000 0.957 192 D HN 0.449 nan 8.370 nan 0.000 0.484 193 I N 1.437 121.855 120.570 -0.252 0.000 2.465 193 I HA 0.189 4.359 4.170 0.000 0.000 0.291 193 I C -0.611 175.311 176.117 -0.325 0.000 1.014 193 I CA -1.303 59.852 61.300 -0.243 0.000 1.093 193 I CB 1.993 39.834 38.000 -0.265 0.000 1.267 193 I HN -0.136 nan 8.210 nan 0.000 0.431 194 D N 3.117 123.401 120.400 -0.193 0.000 2.339 194 D HA 0.071 4.711 4.640 0.000 0.000 0.245 194 D C 0.548 176.808 176.300 -0.067 0.000 1.115 194 D CA -0.334 53.559 54.000 -0.179 0.000 0.917 194 D CB 0.892 41.659 40.800 -0.054 0.000 1.192 194 D HN 0.476 nan 8.370 nan 0.000 0.428 195 W N 1.094 122.432 121.300 0.063 0.000 2.338 195 W HA -0.130 4.530 4.660 0.000 0.000 0.304 195 W C 1.832 178.407 176.519 0.092 0.000 1.212 195 W CA -0.332 57.078 57.345 0.109 0.000 1.264 195 W CB -0.219 29.288 29.460 0.077 0.000 1.142 195 W HN 0.388 nan 8.180 nan 0.000 0.512 196 I N 0.328 121.056 120.570 0.263 0.000 2.142 196 I HA -0.272 3.898 4.170 0.000 0.000 0.240 196 I C 2.254 178.436 176.117 0.107 0.000 1.078 196 I CA 1.814 63.199 61.300 0.143 0.000 1.343 196 I CB -1.833 36.224 38.000 0.094 0.000 1.046 196 I HN -0.022 nan 8.210 nan 0.000 0.405 197 T N 1.501 116.114 114.554 0.098 0.000 2.635 197 T HA -0.254 4.096 4.350 0.000 0.000 0.267 197 T C 1.770 176.547 174.700 0.128 0.000 1.040 197 T CA 1.832 63.980 62.100 0.080 0.000 1.156 197 T CB -0.614 68.284 68.868 0.051 0.000 0.863 197 T HN 0.234 nan 8.240 nan 0.000 0.430 198 F N 2.398 122.349 119.950 0.002 0.000 2.095 198 F HA -0.042 4.486 4.527 0.000 0.000 0.298 198 F C 2.488 178.312 175.800 0.040 0.000 1.104 198 F CA 0.882 58.888 58.000 0.009 0.000 1.232 198 F CB -1.101 37.905 39.000 0.010 0.000 0.987 198 F HN 0.158 nan 8.300 nan 0.000 0.475 199 A N -0.248 122.521 122.820 -0.085 0.000 1.908 199 A HA -0.285 4.035 4.320 0.000 0.000 0.218 199 A C 2.110 179.598 177.584 -0.160 0.000 1.181 199 A CA 1.940 53.858 52.037 -0.199 0.000 0.627 199 A CB -1.022 17.949 19.000 -0.048 0.000 0.818 199 A HN 0.516 nan 8.150 nan 0.000 0.445 200 Q N -1.260 118.500 119.800 -0.066 0.000 2.226 200 Q HA -0.119 4.221 4.340 0.000 0.000 0.204 200 Q C 1.714 177.680 176.000 -0.056 0.000 0.975 200 Q CA 1.909 57.685 55.803 -0.045 0.000 0.866 200 Q CB -0.064 28.670 28.738 -0.007 0.000 0.915 200 Q HN 0.804 nan 8.270 nan 0.000 0.440 201 N N -1.550 117.112 118.700 -0.064 0.000 3.342 201 N HA 0.165 4.905 4.740 0.000 0.000 0.211 201 N C -0.940 174.528 175.510 -0.071 0.000 1.380 201 N CA 0.087 53.114 53.050 -0.037 0.000 1.192 201 N CB 0.536 39.037 38.487 0.023 0.000 1.060 201 N HN 0.032 nan 8.380 nan 0.000 0.743 202 R N -0.137 120.091 120.500 -0.453 0.000 2.888 202 R HA 0.719 5.059 4.340 0.000 0.000 0.266 202 R C -2.744 172.903 176.300 -1.089 0.000 1.020 202 R CA -1.693 53.650 56.100 -1.263 0.000 0.963 202 R CB 1.097 30.802 30.300 -0.991 0.000 1.197 202 R HN 0.102 nan 8.270 nan 0.000 0.481 203 P HA 0.341 nan 4.420 nan 0.000 0.276 203 P C -1.238 175.477 177.300 -0.974 0.000 1.252 203 P CA -0.328 62.239 63.100 -0.888 0.000 0.802 203 P CB 0.412 31.515 31.700 -0.996 0.000 1.035 204 F N -1.741 118.022 119.950 -0.311 0.000 2.685 204 F HA 0.333 4.861 4.527 0.000 0.000 0.315 204 F C -0.405 175.277 175.800 -0.196 0.000 1.126 204 F CA -1.107 56.766 58.000 -0.212 0.000 0.950 204 F CB 1.090 40.002 39.000 -0.147 0.000 1.360 204 F HN -0.024 nan 8.300 nan 0.000 0.469 205 V N 3.821 123.779 119.914 0.072 0.000 2.508 205 V HA 0.492 4.613 4.120 0.000 0.000 0.281 205 V C -0.617 175.468 176.094 -0.015 0.000 1.041 205 V CA -0.214 62.037 62.300 -0.081 0.000 1.016 205 V CB 0.373 32.004 31.823 -0.319 0.000 0.984 205 V HN 0.519 nan 8.190 nan 0.000 0.478 206 R N 5.390 125.886 120.500 -0.007 0.000 2.589 206 R HA 0.648 4.988 4.340 0.000 0.000 0.293 206 R C -1.098 175.254 176.300 0.088 0.000 0.963 206 R CA -0.828 55.296 56.100 0.041 0.000 0.905 206 R CB 1.580 31.894 30.300 0.023 0.000 1.144 206 R HN 0.679 nan 8.270 nan 0.000 0.459 207 L N 1.536 122.836 121.223 0.127 0.000 2.381 207 L HA 0.410 4.750 4.340 0.000 0.000 0.274 207 L C -0.555 176.392 176.870 0.128 0.000 0.988 207 L CA -0.148 54.792 54.840 0.166 0.000 0.824 207 L CB 1.856 44.060 42.059 0.241 0.000 1.263 207 L HN 0.411 nan 8.230 nan 0.000 0.410 208 E N 4.358 124.631 120.200 0.120 0.000 2.069 208 E HA 0.245 4.595 4.350 0.000 0.000 0.254 208 E C 1.053 177.742 176.600 0.149 0.000 1.088 208 E CA 0.276 56.744 56.400 0.114 0.000 1.017 208 E CB 0.912 30.664 29.700 0.087 0.000 1.226 208 E HN 0.928 nan 8.360 nan 0.000 0.458 209 G N 3.773 112.671 108.800 0.164 0.000 2.764 209 G HA2 -0.283 3.677 3.960 0.000 0.000 0.219 209 G HA3 -0.283 3.677 3.960 0.000 0.000 0.219 209 G C -0.858 174.177 174.900 0.224 0.000 1.259 209 G CA 0.649 45.868 45.100 0.200 0.000 0.793 209 G HN 0.376 nan 8.290 nan 0.000 0.633 210 P HA -0.152 nan 4.420 nan 0.000 0.216 210 P C 2.140 179.578 177.300 0.230 0.000 1.154 210 P CA 2.421 65.615 63.100 0.157 0.000 0.865 210 P CB -0.265 31.493 31.700 0.097 0.000 0.789 211 A N -1.057 121.883 122.820 0.200 0.000 1.930 211 A HA -0.117 4.204 4.320 0.000 0.000 0.217 211 A C 2.292 180.045 177.584 0.282 0.000 1.175 211 A CA 1.640 53.802 52.037 0.209 0.000 0.627 211 A CB -1.511 17.572 19.000 0.139 0.000 0.815 211 A HN 0.058 nan 8.150 nan 0.000 0.443 212 V N -1.433 118.652 119.914 0.285 0.000 2.453 212 V HA -0.182 3.939 4.120 0.000 0.000 0.247 212 V C 2.209 178.552 176.094 0.415 0.000 1.048 212 V CA 1.799 64.312 62.300 0.356 0.000 1.049 212 V CB -0.961 31.046 31.823 0.306 0.000 0.672 212 V HN 0.609 nan 8.190 nan 0.000 0.457 213 F N 1.271 121.347 119.950 0.211 0.000 2.051 213 F HA -0.206 4.321 4.527 0.001 0.000 0.296 213 F C 2.771 178.642 175.800 0.118 0.000 1.122 213 F CA 2.318 60.395 58.000 0.129 0.000 1.201 213 F CB -0.245 38.808 39.000 0.089 0.000 0.978 213 F HN -0.084 nan 8.300 nan 0.000 0.472 214 R N -0.392 120.433 120.500 0.542 0.000 2.112 214 R HA -0.303 4.037 4.340 0.000 0.000 0.242 214 R C 2.295 178.834 176.300 0.399 0.000 1.137 214 R CA 2.532 58.943 56.100 0.519 0.000 0.944 214 R CB -1.318 29.224 30.300 0.402 0.000 0.857 214 R HN 0.601 nan 8.270 nan 0.000 0.435 215 W N 0.542 121.934 121.300 0.155 0.000 2.379 215 W HA -0.074 4.586 4.660 0.001 0.000 0.307 215 W C 2.067 178.561 176.519 -0.041 0.000 1.200 215 W CA 1.991 59.387 57.345 0.085 0.000 1.297 215 W CB -0.355 29.162 29.460 0.095 0.000 1.140 215 W HN 0.227 nan 8.180 nan 0.000 0.507 216 A N 0.310 122.990 122.820 -0.232 0.000 1.970 216 A HA 0.160 4.480 4.320 0.000 0.000 0.216 216 A C 1.979 179.072 177.584 -0.817 0.000 1.170 216 A CA 1.651 53.184 52.037 -0.840 0.000 0.645 216 A CB -1.234 17.394 19.000 -0.620 0.000 0.816 216 A HN 0.390 nan 8.150 nan 0.000 0.447 217 A N -2.252 120.161 122.820 -0.679 0.000 2.178 217 A HA 0.391 4.711 4.320 0.000 0.000 0.211 217 A C 1.357 178.433 177.584 -0.846 0.000 1.157 217 A CA 0.725 52.259 52.037 -0.838 0.000 0.780 217 A CB -0.311 18.012 19.000 -1.129 0.000 0.828 217 A HN 0.423 nan 8.150 nan 0.000 0.476 218 F N -1.222 118.558 119.950 -0.284 0.000 2.752 218 F HA 0.285 4.812 4.527 0.000 0.000 0.310 218 F C 1.902 177.542 175.800 -0.267 0.000 1.097 218 F CA 0.141 58.017 58.000 -0.207 0.000 1.238 218 F CB 0.565 39.504 39.000 -0.103 0.000 1.061 218 F HN -0.058 nan 8.300 nan 0.000 0.591 219 K N -0.512 119.716 120.400 -0.288 0.000 2.334 219 K HA 0.193 4.513 4.320 0.000 0.000 0.195 219 K C 1.658 177.953 176.600 -0.508 0.000 1.045 219 K CA 0.481 56.526 56.287 -0.403 0.000 1.004 219 K CB 0.149 32.290 32.500 -0.599 0.000 0.837 219 K HN 0.168 nan 8.250 nan 0.000 0.510 220 M N 0.183 119.430 119.600 -0.589 0.000 2.506 220 M HA 0.032 4.512 4.480 0.000 0.000 0.260 220 M C 1.993 178.090 176.300 -0.338 0.000 1.104 220 M CA 0.680 55.654 55.300 -0.543 0.000 1.112 220 M CB -1.137 31.092 32.600 -0.618 0.000 1.401 220 M HN 0.113 nan 8.290 nan 0.000 0.473 221 G N 0.905 109.536 108.800 -0.282 0.000 2.459 221 G HA2 -0.244 3.716 3.960 0.000 0.000 0.217 221 G HA3 -0.244 3.716 3.960 0.000 0.000 0.217 221 G C 1.163 175.956 174.900 -0.178 0.000 1.183 221 G CA 1.006 45.980 45.100 -0.209 0.000 0.776 221 G HN 0.350 nan 8.290 nan 0.000 0.552 222 D N 0.132 120.429 120.400 -0.173 0.000 2.190 222 D HA -0.108 4.532 4.640 0.000 0.000 0.200 222 D C 2.712 178.923 176.300 -0.147 0.000 0.992 222 D CA 0.893 54.809 54.000 -0.140 0.000 0.854 222 D CB -0.300 40.423 40.800 -0.128 0.000 0.936 222 D HN 0.253 nan 8.370 nan 0.000 0.462 223 V N 0.747 120.528 119.914 -0.222 0.000 2.323 223 V HA -0.104 4.017 4.120 0.000 0.000 0.244 223 V C 2.610 178.646 176.094 -0.097 0.000 1.041 223 V CA 1.926 64.101 62.300 -0.208 0.000 1.025 223 V CB -0.980 30.600 31.823 -0.405 0.000 0.656 223 V HN 0.225 nan 8.190 nan 0.000 0.451 224 G N -0.386 108.353 108.800 -0.101 0.000 2.418 224 G HA2 -0.304 3.656 3.960 0.000 0.000 0.217 224 G HA3 -0.304 3.656 3.960 0.000 0.000 0.217 224 G C 1.736 176.597 174.900 -0.064 0.000 1.158 224 G CA 0.982 46.047 45.100 -0.059 0.000 0.771 224 G HN 0.399 nan 8.290 nan 0.000 0.545 225 R N 0.001 120.449 120.500 -0.086 0.000 2.096 225 R HA 0.060 4.401 4.340 0.000 0.000 0.235 225 R C 2.769 179.045 176.300 -0.040 0.000 1.127 225 R CA 1.072 57.131 56.100 -0.069 0.000 0.968 225 R CB -0.176 30.078 30.300 -0.076 0.000 0.861 225 R HN 0.242 nan 8.270 nan 0.000 0.440 226 R N -0.667 119.813 120.500 -0.034 0.000 2.115 226 R HA -0.024 4.316 4.340 0.000 0.000 0.230 226 R C 2.187 178.491 176.300 0.007 0.000 1.111 226 R CA 1.117 57.212 56.100 -0.007 0.000 0.976 226 R CB -0.209 30.095 30.300 0.007 0.000 0.870 226 R HN 0.233 nan 8.270 nan 0.000 0.445 227 A N 1.181 124.005 122.820 0.007 0.000 1.858 227 A HA -0.162 4.159 4.320 0.000 0.000 0.216 227 A C 2.176 179.769 177.584 0.016 0.000 1.190 227 A CA 1.295 53.345 52.037 0.021 0.000 0.617 227 A CB -0.400 18.621 19.000 0.034 0.000 0.827 227 A HN 0.163 nan 8.150 nan 0.000 0.443 228 M N -0.978 118.624 119.600 0.002 0.000 2.159 228 M HA -0.155 4.325 4.480 0.000 0.000 0.263 228 M C 1.860 178.161 176.300 0.000 0.000 1.063 228 M CA 1.892 57.191 55.300 -0.001 0.000 1.110 228 M CB -0.483 32.105 32.600 -0.020 0.000 1.374 228 M HN 0.504 nan 8.290 nan 0.000 0.411 229 D N 0.425 120.823 120.400 -0.003 0.000 2.144 229 D HA -0.111 4.530 4.640 0.000 0.000 0.199 229 D C 1.853 178.158 176.300 0.008 0.000 0.984 229 D CA 1.642 55.642 54.000 -0.000 0.000 0.834 229 D CB 0.169 40.968 40.800 -0.002 0.000 0.955 229 D HN 0.297 nan 8.370 nan 0.000 0.465 230 A N -0.013 122.815 122.820 0.013 0.000 1.970 230 A HA 0.230 4.550 4.320 0.000 0.000 0.216 230 A C 2.165 179.761 177.584 0.020 0.000 1.170 230 A CA 1.433 53.480 52.037 0.018 0.000 0.645 230 A CB -0.510 18.503 19.000 0.022 0.000 0.816 230 A HN 0.271 nan 8.150 nan 0.000 0.447 231 A N -1.514 121.319 122.820 0.022 0.000 2.238 231 A HA 0.416 4.737 4.320 0.000 0.000 0.208 231 A C 1.683 179.282 177.584 0.024 0.000 1.177 231 A CA 1.085 53.138 52.037 0.027 0.000 0.804 231 A CB -0.931 18.090 19.000 0.034 0.000 0.823 231 A HN 1.824 nan 8.150 nan 0.000 0.482 232 G N -0.700 108.110 108.800 0.016 0.000 2.176 232 G HA2 -0.092 3.868 3.960 0.000 0.000 0.252 232 G HA3 -0.092 3.868 3.960 0.000 0.000 0.252 232 G C 0.223 175.129 174.900 0.010 0.000 1.024 232 G CA 0.604 45.712 45.100 0.013 0.000 0.755 232 G HN 1.778 nan 8.290 nan 0.000 0.507 233 V N -3.273 116.646 119.914 0.008 0.000 2.715 233 V HA 0.891 5.012 4.120 0.000 0.000 0.310 233 V C 0.376 176.466 176.094 -0.007 0.000 1.054 233 V CA -1.807 60.495 62.300 0.003 0.000 0.928 233 V CB 1.568 33.397 31.823 0.009 0.000 1.007 233 V HN 0.388 nan 8.190 nan 0.000 0.437 234 R N 3.180 123.673 120.500 -0.011 0.000 2.459 234 R HA 0.400 4.740 4.340 0.000 0.000 0.281 234 R C -1.926 174.356 176.300 -0.029 0.000 1.050 234 R CA -1.622 54.466 56.100 -0.020 0.000 1.055 234 R CB 0.789 31.078 30.300 -0.018 0.000 1.045 234 R HN 0.473 nan 8.270 nan 0.000 0.495 235 P HA -0.250 nan 4.420 nan 0.000 0.217 235 P C 0.536 177.804 177.300 -0.054 0.000 1.151 235 P CA 1.476 64.539 63.100 -0.063 0.000 0.849 235 P CB 0.060 31.714 31.700 -0.078 0.000 0.787 236 D N -1.017 119.359 120.400 -0.041 0.000 2.378 236 D HA -0.140 4.500 4.640 0.000 0.000 0.227 236 D C 1.348 177.634 176.300 -0.023 0.000 1.012 236 D CA 0.658 54.639 54.000 -0.033 0.000 0.905 236 D CB -0.460 40.323 40.800 -0.028 0.000 0.895 236 D HN 0.310 nan 8.370 nan 0.000 0.532 237 Q N -0.293 119.495 119.800 -0.020 0.000 2.384 237 Q HA 0.128 4.468 4.340 0.000 0.000 0.207 237 Q C 0.433 176.430 176.000 -0.006 0.000 0.904 237 Q CA -0.244 55.552 55.803 -0.011 0.000 0.933 237 Q CB 0.884 29.618 28.738 -0.008 0.000 1.077 237 Q HN 0.255 nan 8.270 nan 0.000 0.522 238 I N 2.051 122.616 120.570 -0.009 0.000 2.618 238 I HA -0.086 4.085 4.170 0.000 0.000 0.284 238 I C 0.676 176.801 176.117 0.013 0.000 1.146 238 I CA 0.685 61.988 61.300 0.006 0.000 1.425 238 I CB 0.629 38.627 38.000 -0.004 0.000 1.383 238 I HN 0.124 nan 8.210 nan 0.000 0.562 239 D N 4.578 124.993 120.400 0.027 0.000 2.380 239 D HA 0.121 4.761 4.640 0.000 0.000 0.212 239 D C 0.160 176.487 176.300 0.046 0.000 1.021 239 D CA 0.836 54.851 54.000 0.026 0.000 0.884 239 D CB 1.084 41.893 40.800 0.016 0.000 1.001 239 D HN 0.223 nan 8.370 nan 0.000 0.506 240 V N 0.824 120.782 119.914 0.072 0.000 2.888 240 V HA 0.352 4.473 4.120 0.000 0.000 0.309 240 V C -1.369 174.838 176.094 0.190 0.000 1.114 240 V CA -1.062 61.298 62.300 0.101 0.000 0.940 240 V CB 3.071 34.934 31.823 0.067 0.000 1.021 240 V HN -0.012 nan 8.190 nan 0.000 0.426 241 F N 4.246 124.198 119.950 0.003 0.000 2.445 241 F HA 0.691 5.219 4.527 0.001 0.000 0.348 241 F C -0.547 175.259 175.800 0.010 0.000 1.125 241 F CA -0.643 57.360 58.000 0.005 0.000 0.983 241 F CB 1.507 40.503 39.000 -0.008 0.000 1.198 241 F HN 0.274 nan 8.300 nan 0.000 0.436 242 V N 7.778 127.541 119.914 -0.252 0.000 2.235 242 V HA 0.299 4.419 4.120 0.000 0.000 0.266 242 V C -2.228 173.612 176.094 -0.423 0.000 1.055 242 V CA -1.507 60.601 62.300 -0.319 0.000 0.844 242 V CB 0.062 31.827 31.823 -0.096 0.000 1.097 242 V HN 0.542 nan 8.190 nan 0.000 0.453 243 P HA 0.188 nan 4.420 nan 0.000 0.279 243 P C -0.191 177.014 177.300 -0.160 0.000 1.252 243 P CA -0.413 62.467 63.100 -0.366 0.000 0.811 243 P CB 0.763 32.199 31.700 -0.441 0.000 1.035 244 H N 1.673 120.644 119.070 -0.165 0.000 3.140 244 H HA -0.069 4.487 4.556 0.000 0.000 0.316 244 H C 0.604 175.764 175.328 -0.280 0.000 0.986 244 H CA 0.935 56.779 56.048 -0.339 0.000 1.397 244 H CB 0.214 29.525 29.762 -0.752 0.000 1.377 244 H HN 0.151 nan 8.280 nan 0.000 0.585 245 Q N 4.964 124.318 119.800 -0.742 0.000 2.945 245 Q HA 0.131 4.472 4.340 0.000 0.000 0.323 245 Q C 1.160 176.858 176.000 -0.503 0.000 1.188 245 Q CA 0.489 55.999 55.803 -0.488 0.000 0.929 245 Q CB 0.095 28.625 28.738 -0.346 0.000 1.531 245 Q HN 0.771 nan 8.270 nan 0.000 0.444 246 A N 1.220 123.795 122.820 -0.408 0.000 1.855 246 A HA -0.059 4.261 4.320 0.000 0.000 0.215 246 A C 0.994 178.549 177.584 -0.049 0.000 1.191 246 A CA 1.009 52.976 52.037 -0.117 0.000 0.613 246 A CB 0.299 19.424 19.000 0.207 0.000 0.829 246 A HN 0.478 nan 8.150 nan 0.000 0.442 247 N N -2.220 116.467 118.700 -0.022 0.000 2.666 247 N HA 0.107 4.847 4.740 0.000 0.000 0.260 247 N C -0.019 175.460 175.510 -0.052 0.000 1.077 247 N CA 0.254 53.295 53.050 -0.016 0.000 1.026 247 N CB 1.282 39.806 38.487 0.062 0.000 1.653 247 N HN 0.002 nan 8.380 nan 0.000 0.533 248 S N 1.932 117.579 115.700 -0.089 0.000 2.370 248 S HA -0.105 4.365 4.470 0.000 0.000 0.226 248 S C 1.698 176.247 174.600 -0.085 0.000 1.033 248 S CA 1.027 59.163 58.200 -0.107 0.000 1.011 248 S CB 0.041 63.144 63.200 -0.161 0.000 0.852 248 S HN 0.539 nan 8.310 nan 0.000 0.457 249 R N 1.111 121.579 120.500 -0.052 0.000 2.096 249 R HA 0.064 4.404 4.340 0.000 0.000 0.235 249 R C 2.119 178.372 176.300 -0.077 0.000 1.127 249 R CA 0.905 57.010 56.100 0.008 0.000 0.968 249 R CB -1.204 29.183 30.300 0.146 0.000 0.861 249 R HN 0.470 nan 8.270 nan 0.000 0.440 250 I N 1.633 122.061 120.570 -0.238 0.000 2.113 250 I HA -0.296 3.875 4.170 0.000 0.000 0.238 250 I C 1.583 177.531 176.117 -0.282 0.000 1.070 250 I CA 1.413 62.398 61.300 -0.525 0.000 1.332 250 I CB -0.504 37.208 38.000 -0.481 0.000 1.044 250 I HN 0.107 nan 8.210 nan 0.000 0.402 251 N N 0.803 119.429 118.700 -0.123 0.000 2.348 251 N HA -0.179 4.561 4.740 0.000 0.000 0.185 251 N C 1.645 177.159 175.510 0.007 0.000 1.019 251 N CA 1.084 54.120 53.050 -0.022 0.000 0.880 251 N CB -0.302 38.164 38.487 -0.036 0.000 0.965 251 N HN 0.489 nan 8.380 nan 0.000 0.437 252 E N 0.329 120.499 120.200 -0.050 0.000 2.072 252 E HA -0.033 4.317 4.350 0.000 0.000 0.191 252 E C 1.874 178.440 176.600 -0.056 0.000 0.985 252 E CA 0.587 56.966 56.400 -0.036 0.000 0.801 252 E CB -0.061 29.612 29.700 -0.045 0.000 0.750 252 E HN 0.294 nan 8.360 nan 0.000 0.452 253 L N 0.757 121.911 121.223 -0.115 0.000 2.141 253 L HA -0.157 4.183 4.340 0.000 0.000 0.209 253 L C 2.400 179.169 176.870 -0.167 0.000 1.094 253 L CA 0.564 55.311 54.840 -0.154 0.000 0.763 253 L CB -0.281 41.620 42.059 -0.263 0.000 0.908 253 L HN 0.157 nan 8.230 nan 0.000 0.437 254 L N -0.899 120.228 121.223 -0.160 0.000 1.970 254 L HA -0.250 4.091 4.340 0.000 0.000 0.212 254 L C 2.609 179.394 176.870 -0.141 0.000 1.071 254 L CA 1.217 55.980 54.840 -0.128 0.000 0.751 254 L CB -0.611 41.467 42.059 0.032 0.000 0.889 254 L HN 0.030 nan 8.230 nan 0.000 0.432 255 V N 0.070 119.956 119.914 -0.047 0.000 2.277 255 V HA -0.409 3.711 4.120 0.000 0.000 0.253 255 V C 2.570 178.587 176.094 -0.129 0.000 1.067 255 V CA 2.327 64.567 62.300 -0.100 0.000 1.047 255 V CB -0.523 31.319 31.823 0.031 0.000 0.649 255 V HN 0.430 nan 8.190 nan 0.000 0.447 256 K N -0.073 120.272 120.400 -0.091 0.000 2.062 256 K HA -0.161 4.159 4.320 0.000 0.000 0.205 256 K C 2.199 178.745 176.600 -0.090 0.000 1.051 256 K CA 1.424 57.665 56.287 -0.077 0.000 0.941 256 K CB -0.302 32.168 32.500 -0.050 0.000 0.719 256 K HN 0.508 nan 8.250 nan 0.000 0.440 257 N N 0.890 119.527 118.700 -0.106 0.000 2.166 257 N HA -0.172 4.569 4.740 0.000 0.000 0.186 257 N C 1.713 177.143 175.510 -0.134 0.000 1.019 257 N CA 1.087 54.075 53.050 -0.103 0.000 0.856 257 N CB -0.005 38.417 38.487 -0.108 0.000 0.993 257 N HN 0.194 nan 8.380 nan 0.000 0.426 258 L N 0.612 121.718 121.223 -0.195 0.000 2.275 258 L HA -0.019 4.321 4.340 0.000 0.000 0.215 258 L C 0.525 177.285 176.870 -0.185 0.000 1.119 258 L CA 0.587 55.283 54.840 -0.240 0.000 0.790 258 L CB -0.235 41.569 42.059 -0.425 0.000 0.919 258 L HN 0.246 nan 8.230 nan 0.000 0.443 259 Q N 0.004 119.715 119.800 -0.147 0.000 2.470 259 Q HA -0.195 4.145 4.340 0.000 0.000 0.294 259 Q C -0.302 175.637 176.000 -0.102 0.000 1.356 259 Q CA 0.196 55.937 55.803 -0.104 0.000 0.805 259 Q CB -2.077 26.612 28.738 -0.081 0.000 1.157 259 Q HN 0.456 nan 8.270 nan 0.000 0.431 260 L N -0.058 121.092 121.223 -0.123 0.000 2.490 260 L HA 0.352 4.692 4.340 0.000 0.000 0.245 260 L C 1.283 178.116 176.870 -0.062 0.000 1.185 260 L CA -0.647 54.132 54.840 -0.103 0.000 0.813 260 L CB 0.251 42.232 42.059 -0.131 0.000 1.233 260 L HN 0.141 nan 8.230 nan 0.000 0.489 261 R N 0.535 121.009 120.500 -0.043 0.000 2.694 261 R HA 0.100 4.440 4.340 0.000 0.000 0.268 261 R C -1.842 174.446 176.300 -0.020 0.000 1.061 261 R CA -1.403 54.681 56.100 -0.027 0.000 1.133 261 R CB -0.217 30.073 30.300 -0.017 0.000 1.020 261 R HN 0.315 nan 8.270 nan 0.000 0.475 262 P HA -0.029 nan 4.420 nan 0.000 0.296 262 P C -0.863 176.436 177.300 -0.003 0.000 1.447 262 P CA 0.712 63.806 63.100 -0.010 0.000 0.750 262 P CB -0.081 31.613 31.700 -0.010 0.000 1.451 263 A N -2.503 120.325 122.820 0.012 0.000 2.435 263 A HA -0.096 4.224 4.320 0.000 0.000 0.686 263 A C -0.032 177.580 177.584 0.047 0.000 0.138 263 A CA -0.569 51.484 52.037 0.027 0.000 0.026 263 A CB -1.539 17.474 19.000 0.021 0.000 3.973 263 A HN -0.007 nan 8.150 nan 0.000 0.548 264 V N 3.342 123.287 119.914 0.052 0.000 2.479 264 V HA 0.385 4.505 4.120 0.000 0.000 0.281 264 V C 0.729 176.869 176.094 0.077 0.000 1.031 264 V CA 0.028 62.357 62.300 0.049 0.000 1.038 264 V CB 1.021 32.864 31.823 0.035 0.000 0.981 264 V HN 1.132 nan 8.190 nan 0.000 0.478 265 V N 4.620 124.571 119.914 0.061 0.000 2.357 265 V HA 0.581 4.702 4.120 0.000 0.000 0.284 265 V C 0.676 176.756 176.094 -0.023 0.000 1.018 265 V CA -0.781 61.555 62.300 0.059 0.000 0.841 265 V CB 1.417 33.297 31.823 0.096 0.000 0.991 265 V HN 1.001 nan 8.190 nan 0.000 0.437 266 A N 3.591 126.356 122.820 -0.090 0.000 2.545 266 A HA 0.188 4.509 4.320 0.000 0.000 0.253 266 A C 0.753 178.269 177.584 -0.112 0.000 1.074 266 A CA 0.352 52.323 52.037 -0.109 0.000 0.760 266 A CB -0.459 18.446 19.000 -0.159 0.000 1.005 266 A HN 0.903 nan 8.150 nan 0.000 0.506 267 N N 1.313 119.967 118.700 -0.078 0.000 2.238 267 N HA 0.035 4.775 4.740 0.000 0.000 0.235 267 N C 0.815 176.279 175.510 -0.077 0.000 1.209 267 N CA 0.153 53.157 53.050 -0.078 0.000 0.879 267 N CB 0.277 38.733 38.487 -0.051 0.000 1.136 267 N HN 0.673 nan 8.380 nan 0.000 0.517 268 D N 0.638 120.992 120.400 -0.076 0.000 2.220 268 D HA -0.221 4.419 4.640 0.000 0.000 0.198 268 D C 1.703 177.960 176.300 -0.073 0.000 1.001 268 D CA 0.813 54.777 54.000 -0.060 0.000 0.875 268 D CB -0.122 40.636 40.800 -0.070 0.000 0.921 268 D HN 0.503 nan 8.370 nan 0.000 0.454 269 I N 0.271 120.778 120.570 -0.106 0.000 2.381 269 I HA -0.317 3.853 4.170 0.000 0.000 0.255 269 I C 2.105 178.155 176.117 -0.111 0.000 1.140 269 I CA 1.453 62.687 61.300 -0.111 0.000 1.404 269 I CB -0.109 37.812 38.000 -0.131 0.000 1.075 269 I HN 0.156 nan 8.210 nan 0.000 0.433 270 E N -0.138 119.969 120.200 -0.155 0.000 2.077 270 E HA -0.239 4.111 4.350 0.000 0.000 0.193 270 E C 1.007 177.327 176.600 -0.467 0.000 0.989 270 E CA 1.266 57.482 56.400 -0.307 0.000 0.800 270 E CB 0.085 29.547 29.700 -0.397 0.000 0.746 270 E HN 0.611 nan 8.360 nan 0.000 0.452 271 H N -1.815 117.254 119.070 -0.003 0.000 2.567 271 H HA 0.254 4.811 4.556 0.000 0.000 0.267 271 H C 0.208 175.524 175.328 -0.020 0.000 1.148 271 H CA 0.254 56.293 56.048 -0.015 0.000 1.031 271 H CB 1.262 31.011 29.762 -0.022 0.000 1.691 271 H HN 0.094 nan 8.280 nan 0.000 0.588 272 T N -1.743 112.836 114.554 0.041 0.000 3.010 272 T HA 0.294 4.644 4.350 0.000 0.000 0.253 272 T C 1.220 175.935 174.700 0.025 0.000 0.939 272 T CA 0.382 62.499 62.100 0.028 0.000 0.910 272 T CB 1.486 70.353 68.868 -0.001 0.000 1.226 272 T HN 0.577 nan 8.240 nan 0.000 0.508 273 G N 2.677 111.473 108.800 -0.005 0.000 2.601 273 G HA2 -0.248 3.713 3.960 0.000 0.000 0.252 273 G HA3 -0.248 3.713 3.960 0.000 0.000 0.252 273 G C -0.395 174.475 174.900 -0.050 0.000 1.294 273 G CA -0.147 44.948 45.100 -0.009 0.000 0.912 273 G HN 0.550 nan 8.290 nan 0.000 0.574 274 N N 1.286 119.956 118.700 -0.051 0.000 2.414 274 N HA 0.455 5.195 4.740 0.000 0.000 0.256 274 N C 0.842 176.411 175.510 0.098 0.000 1.029 274 N CA 0.572 53.577 53.050 -0.075 0.000 0.948 274 N CB 0.693 39.096 38.487 -0.141 0.000 1.102 274 N HN 1.016 nan 8.380 nan 0.000 0.496 275 T N 0.316 114.913 114.554 0.072 0.000 3.256 275 T HA 0.250 4.600 4.350 0.000 0.000 0.249 275 T C 0.826 175.641 174.700 0.193 0.000 0.975 275 T CA -0.383 61.804 62.100 0.146 0.000 1.011 275 T CB -0.477 68.443 68.868 0.086 0.000 1.127 275 T HN 0.409 nan 8.240 nan 0.000 0.543 276 S N 2.248 118.139 115.700 0.318 0.000 4.105 276 S HA -0.393 4.078 4.470 0.000 0.000 0.539 276 S C 2.163 176.903 174.600 0.234 0.000 1.658 276 S CA 1.267 59.653 58.200 0.310 0.000 3.958 276 S CB -1.731 61.582 63.200 0.188 0.000 1.434 276 S HN 1.211 nan 8.310 nan 0.000 0.537 277 A N 1.336 124.245 122.820 0.149 0.000 1.958 277 A HA 0.050 4.371 4.320 0.000 0.000 0.221 277 A C 2.459 180.093 177.584 0.084 0.000 1.178 277 A CA 3.159 55.282 52.037 0.143 0.000 0.642 277 A CB -1.432 17.649 19.000 0.135 0.000 0.816 277 A HN 1.491 nan 8.150 nan 0.000 0.453 278 A N -1.168 121.681 122.820 0.049 0.000 2.016 278 A HA 0.063 4.383 4.320 0.000 0.000 0.217 278 A C 2.285 179.807 177.584 -0.103 0.000 1.162 278 A CA 1.676 53.691 52.037 -0.037 0.000 0.662 278 A CB -0.853 18.157 19.000 0.016 0.000 0.812 278 A HN 0.623 nan 8.150 nan 0.000 0.450 279 S N 0.330 116.011 115.700 -0.032 0.000 2.414 279 S HA -0.267 4.203 4.470 0.000 0.000 0.238 279 S C 1.888 176.393 174.600 -0.159 0.000 1.055 279 S CA 2.083 60.229 58.200 -0.089 0.000 1.174 279 S CB -0.573 62.562 63.200 -0.109 0.000 1.087 279 S HN 0.518 nan 8.310 nan 0.000 0.428 280 I N 2.811 123.276 120.570 -0.174 0.000 2.127 280 I HA -0.126 4.044 4.170 0.000 0.000 0.241 280 I C -0.677 175.263 176.117 -0.294 0.000 1.075 280 I CA 1.527 62.706 61.300 -0.201 0.000 1.334 280 I CB -1.357 36.590 38.000 -0.089 0.000 1.040 280 I HN 0.408 nan 8.210 nan 0.000 0.405 281 P HA -0.122 nan 4.420 nan 0.000 0.223 281 P C 1.946 179.125 177.300 -0.202 0.000 1.151 281 P CA 1.382 64.230 63.100 -0.419 0.000 0.787 281 P CB 0.033 31.337 31.700 -0.660 0.000 0.788 282 L N -0.492 120.623 121.223 -0.179 0.000 2.072 282 L HA -0.050 4.290 4.340 0.000 0.000 0.205 282 L C 2.700 179.519 176.870 -0.086 0.000 1.079 282 L CA 1.364 56.145 54.840 -0.098 0.000 0.752 282 L CB -0.971 41.042 42.059 -0.075 0.000 0.906 282 L HN -0.071 nan 8.230 nan 0.000 0.436 283 A N -0.580 122.174 122.820 -0.111 0.000 1.972 283 A HA -0.224 4.096 4.320 0.000 0.000 0.219 283 A C 2.284 179.824 177.584 -0.074 0.000 1.169 283 A CA 1.513 53.491 52.037 -0.098 0.000 0.635 283 A CB -0.385 18.537 19.000 -0.131 0.000 0.810 283 A HN 0.320 nan 8.150 nan 0.000 0.446 284 M N -0.751 118.806 119.600 -0.073 0.000 2.059 284 M HA -0.146 4.334 4.480 0.000 0.000 0.259 284 M C 2.617 178.904 176.300 -0.020 0.000 1.072 284 M CA 1.524 56.803 55.300 -0.034 0.000 1.117 284 M CB -0.431 32.159 32.600 -0.016 0.000 1.320 284 M HN 0.474 nan 8.290 nan 0.000 0.408 285 A N -0.078 122.727 122.820 -0.025 0.000 1.927 285 A HA -0.250 4.071 4.320 0.000 0.000 0.220 285 A C 2.049 179.628 177.584 -0.008 0.000 1.185 285 A CA 2.054 54.085 52.037 -0.010 0.000 0.639 285 A CB -0.922 18.072 19.000 -0.010 0.000 0.820 285 A HN 0.563 nan 8.150 nan 0.000 0.451 286 E N 0.075 120.265 120.200 -0.017 0.000 2.077 286 E HA -0.172 4.179 4.350 0.000 0.000 0.193 286 E C 1.990 178.587 176.600 -0.006 0.000 0.989 286 E CA 1.423 57.816 56.400 -0.011 0.000 0.800 286 E CB -0.250 29.441 29.700 -0.015 0.000 0.746 286 E HN 0.671 nan 8.360 nan 0.000 0.452 287 L N 0.347 121.564 121.223 -0.009 0.000 2.141 287 L HA -0.149 4.191 4.340 0.000 0.000 0.209 287 L C 2.680 179.551 176.870 0.003 0.000 1.094 287 L CA 0.610 55.448 54.840 -0.003 0.000 0.763 287 L CB -0.300 41.755 42.059 -0.005 0.000 0.908 287 L HN 0.115 nan 8.230 nan 0.000 0.437 288 L N -0.890 120.336 121.223 0.005 0.000 2.217 288 L HA -0.116 4.224 4.340 0.000 0.000 0.211 288 L C 2.509 179.383 176.870 0.008 0.000 1.107 288 L CA 1.104 55.950 54.840 0.009 0.000 0.783 288 L CB -0.539 41.529 42.059 0.014 0.000 0.919 288 L HN 0.268 nan 8.230 nan 0.000 0.442 289 T N -2.085 112.472 114.554 0.005 0.000 2.857 289 T HA -0.125 4.225 4.350 0.000 0.000 0.266 289 T C 1.845 176.547 174.700 0.003 0.000 1.048 289 T CA 1.626 63.729 62.100 0.004 0.000 1.139 289 T CB -0.372 68.497 68.868 0.002 0.000 0.874 289 T HN 0.465 nan 8.240 nan 0.000 0.455 290 T N -0.843 113.713 114.554 0.004 0.000 3.067 290 T HA 0.338 4.688 4.350 0.000 0.000 0.261 290 T C 1.980 176.683 174.700 0.004 0.000 1.110 290 T CA 0.740 62.843 62.100 0.004 0.000 1.113 290 T CB -0.412 68.460 68.868 0.007 0.000 0.917 290 T HN 0.555 nan 8.240 nan 0.000 0.499 291 G N 0.927 109.730 108.800 0.005 0.000 2.162 291 G HA2 -0.214 3.746 3.960 0.000 0.000 0.260 291 G HA3 -0.214 3.746 3.960 0.000 0.000 0.260 291 G C 1.119 176.022 174.900 0.005 0.000 0.976 291 G CA 0.241 45.343 45.100 0.005 0.000 0.655 291 G HN 1.039 nan 8.290 nan 0.000 0.533 292 A N -0.592 122.231 122.820 0.006 0.000 1.972 292 A HA 0.578 4.898 4.320 0.000 0.000 0.219 292 A C 1.620 179.209 177.584 0.009 0.000 1.169 292 A CA 2.235 54.276 52.037 0.007 0.000 0.635 292 A CB -0.126 18.878 19.000 0.007 0.000 0.810 292 A HN 2.173 nan 8.150 nan 0.000 0.446 293 A N -1.579 121.246 122.820 0.009 0.000 2.365 293 A HA 0.685 5.005 4.320 0.000 0.000 0.318 293 A C -0.054 177.535 177.584 0.008 0.000 1.091 293 A CA 0.096 52.140 52.037 0.011 0.000 0.763 293 A CB 0.963 19.971 19.000 0.015 0.000 1.248 293 A HN 0.726 nan 8.150 nan 0.000 0.442 294 K N 2.100 122.503 120.400 0.005 0.000 2.123 294 K HA 0.824 5.144 4.320 0.000 0.000 0.248 294 K C -3.105 173.495 176.600 0.001 0.000 0.969 294 K CA -2.066 54.221 56.287 0.001 0.000 0.882 294 K CB -0.025 32.471 32.500 -0.007 0.000 1.080 294 K HN 0.591 nan 8.250 nan 0.000 0.441 295 P HA 0.215 nan 4.420 nan 0.000 0.268 295 P C 0.940 178.221 177.300 -0.031 0.000 1.205 295 P CA 1.692 64.793 63.100 0.001 0.000 0.771 295 P CB 0.939 32.644 31.700 0.008 0.000 0.858 296 G N 1.485 110.259 108.800 -0.044 0.000 2.225 296 G HA2 -0.214 3.747 3.960 0.000 0.000 0.254 296 G HA3 -0.214 3.747 3.960 0.000 0.000 0.254 296 G C 0.078 174.925 174.900 -0.087 0.000 0.988 296 G CA -0.173 44.849 45.100 -0.129 0.000 0.625 296 G HN 0.510 nan 8.290 nan 0.000 0.527 297 D N 0.114 120.493 120.400 -0.034 0.000 2.449 297 D HA 0.330 4.971 4.640 0.000 0.000 0.236 297 D C 0.579 176.883 176.300 0.006 0.000 1.149 297 D CA -0.110 53.882 54.000 -0.013 0.000 0.878 297 D CB 0.898 41.701 40.800 0.006 0.000 1.198 297 D HN 0.213 nan 8.370 nan 0.000 0.446 298 L N 2.121 123.350 121.223 0.011 0.000 2.283 298 L HA 0.407 4.747 4.340 0.000 0.000 0.287 298 L C -0.320 176.581 176.870 0.053 0.000 1.073 298 L CA -0.197 54.662 54.840 0.031 0.000 0.822 298 L CB 0.125 42.196 42.059 0.020 0.000 1.186 298 L HN 0.371 nan 8.230 nan 0.000 0.436 299 A N 5.059 127.922 122.820 0.073 0.000 2.325 299 A HA 0.692 5.012 4.320 0.000 0.000 0.333 299 A C -1.248 176.408 177.584 0.120 0.000 1.155 299 A CA -0.628 51.467 52.037 0.097 0.000 0.814 299 A CB 1.171 20.227 19.000 0.092 0.000 1.206 299 A HN 0.632 nan 8.150 nan 0.000 0.482 300 L N 3.079 124.406 121.223 0.175 0.000 2.298 300 L HA 0.572 4.913 4.340 0.000 0.000 0.284 300 L C -1.044 175.986 176.870 0.267 0.000 1.013 300 L CA -0.171 54.796 54.840 0.212 0.000 0.824 300 L CB 0.678 42.860 42.059 0.205 0.000 1.221 300 L HN 0.591 nan 8.230 nan 0.000 0.418 301 L N 6.517 127.855 121.223 0.190 0.000 2.295 301 L HA 0.554 4.894 4.340 0.000 0.000 0.285 301 L C -0.538 176.446 176.870 0.191 0.000 1.035 301 L CA -0.511 54.428 54.840 0.165 0.000 0.806 301 L CB 1.428 43.587 42.059 0.166 0.000 1.214 301 L HN 0.542 nan 8.230 nan 0.000 0.426 302 I N 2.501 123.187 120.570 0.193 0.000 2.503 302 I HA 0.320 4.490 4.170 0.000 0.000 0.282 302 I C 0.289 176.571 176.117 0.274 0.000 1.059 302 I CA -0.325 61.121 61.300 0.243 0.000 1.081 302 I CB 1.881 40.063 38.000 0.303 0.000 1.210 302 I HN 0.650 nan 8.210 nan 0.000 0.450 303 G N 5.764 114.706 108.800 0.237 0.000 2.356 303 G HA2 0.625 4.585 3.960 0.000 0.000 0.298 303 G HA3 0.625 4.585 3.960 0.000 0.000 0.298 303 G C -1.290 173.776 174.900 0.277 0.000 1.145 303 G CA -0.191 45.009 45.100 0.167 0.000 0.850 303 G HN 0.628 nan 8.290 nan 0.000 0.487 304 Y N -0.257 120.100 120.300 0.095 0.000 2.558 304 Y HA 0.791 5.341 4.550 0.001 0.000 0.333 304 Y C 0.264 176.235 175.900 0.118 0.000 1.125 304 Y CA -0.751 57.506 58.100 0.262 0.000 1.039 304 Y CB 1.257 39.902 38.460 0.309 0.000 1.331 304 Y HN 1.270 nan 8.280 nan 0.000 0.456 305 G N 0.660 109.687 108.800 0.379 0.000 2.534 305 G HA2 0.507 4.467 3.960 0.000 0.000 0.142 305 G HA3 0.507 4.467 3.960 0.000 0.000 0.142 305 G C -0.747 174.176 174.900 0.039 0.000 1.178 305 G CA -0.219 44.981 45.100 0.166 0.000 1.037 305 G HN 1.412 nan 8.290 nan 0.000 0.474 306 A N -0.575 122.261 122.820 0.027 0.000 2.577 306 A HA 0.510 4.831 4.320 0.000 0.000 0.233 306 A C 2.045 179.611 177.584 -0.029 0.000 1.076 306 A CA 2.703 54.735 52.037 -0.008 0.000 0.767 306 A CB -0.654 18.354 19.000 0.013 0.000 1.017 306 A HN 2.897 nan 8.150 nan 0.000 0.511 307 G N -0.692 108.076 108.800 -0.054 0.000 2.212 307 G HA2 -0.182 3.778 3.960 0.000 0.000 0.266 307 G HA3 -0.182 3.778 3.960 0.000 0.000 0.266 307 G C 0.479 175.314 174.900 -0.109 0.000 0.978 307 G CA 0.061 45.126 45.100 -0.059 0.000 0.632 307 G HN 1.785 nan 8.290 nan 0.000 0.537 308 L N 0.011 121.118 121.223 -0.193 0.000 3.844 308 L HA -0.183 4.158 4.340 0.000 0.000 0.580 308 L C 0.803 177.582 176.870 -0.152 0.000 1.156 308 L CA 1.459 56.050 54.840 -0.414 0.000 0.848 308 L CB -1.922 39.765 42.059 -0.620 0.000 1.283 308 L HN 1.345 nan 8.230 nan 0.000 0.803 309 S N 1.626 117.344 115.700 0.030 0.000 2.536 309 S HA 0.881 5.351 4.470 0.000 0.000 0.298 309 S C -0.735 174.104 174.600 0.399 0.000 1.083 309 S CA -0.777 57.531 58.200 0.180 0.000 0.995 309 S CB 2.927 66.228 63.200 0.168 0.000 1.058 309 S HN 0.406 nan 8.310 nan 0.000 0.488 310 Y N -0.820 119.699 120.300 0.365 0.000 2.553 310 Y HA 0.919 5.469 4.550 0.000 0.000 0.347 310 Y C -0.825 175.070 175.900 -0.009 0.000 1.019 310 Y CA -1.406 56.860 58.100 0.276 0.000 1.032 310 Y CB 1.199 39.857 38.460 0.331 0.000 1.284 310 Y HN 1.055 nan 8.280 nan 0.000 0.466 311 A N 1.672 124.580 122.820 0.147 0.000 2.488 311 A HA 0.970 5.290 4.320 0.000 0.000 0.298 311 A C -1.536 176.082 177.584 0.056 0.000 1.044 311 A CA -0.186 51.774 52.037 -0.128 0.000 0.693 311 A CB 1.108 19.814 19.000 -0.489 0.000 1.272 311 A HN 1.884 nan 8.150 nan 0.000 0.402 312 A N 2.048 124.894 122.820 0.045 0.000 2.549 312 A HA 0.907 5.227 4.320 0.000 0.000 0.297 312 A C -1.280 176.334 177.584 0.050 0.000 1.061 312 A CA -0.496 51.590 52.037 0.082 0.000 0.690 312 A CB 1.730 20.794 19.000 0.106 0.000 1.287 312 A HN 1.700 nan 8.150 nan 0.000 0.402 313 Q N 0.600 120.440 119.800 0.067 0.000 2.594 313 Q HA 0.470 4.810 4.340 0.000 0.000 0.278 313 Q C -1.927 174.118 176.000 0.075 0.000 0.961 313 Q CA -0.716 55.120 55.803 0.055 0.000 0.844 313 Q CB 1.002 29.759 28.738 0.031 0.000 1.475 313 Q HN 0.649 nan 8.270 nan 0.000 0.389 314 V N 1.844 121.797 119.914 0.065 0.000 2.432 314 V HA 0.510 4.630 4.120 0.000 0.000 0.271 314 V C 0.622 176.764 176.094 0.080 0.000 1.046 314 V CA -0.291 62.053 62.300 0.074 0.000 0.945 314 V CB 0.812 32.669 31.823 0.058 0.000 0.992 314 V HN 0.624 nan 8.190 nan 0.000 0.471 315 V N 4.208 124.179 119.914 0.095 0.000 3.126 315 V HA 0.764 4.884 4.120 0.000 0.000 0.314 315 V C 0.126 176.289 176.094 0.115 0.000 1.138 315 V CA -0.959 61.406 62.300 0.108 0.000 1.034 315 V CB 2.309 34.201 31.823 0.114 0.000 1.075 315 V HN 0.665 nan 8.190 nan 0.000 0.442 316 R N 0.411 121.002 120.500 0.151 0.000 1.571 316 R HA 0.541 4.882 4.340 0.000 0.000 0.103 316 R C 0.065 176.442 176.300 0.128 0.000 1.422 316 R CA -0.032 56.153 56.100 0.142 0.000 1.875 316 R CB -0.712 29.736 30.300 0.247 0.000 1.159 316 R HN 1.002 nan 8.270 nan 0.000 0.637 317 K N 0.000 120.438 120.400 0.063 0.000 2.780 317 K HA 0.000 4.320 4.320 0.000 0.000 0.191 317 K CA 0.000 56.316 56.287 0.047 0.000 0.838 317 K CB 0.000 32.522 32.500 0.037 0.000 1.064 317 K HN 0.000 nan 8.250 nan 0.000 0.543