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 3bwx_1_A DATA FIRST_RESID 0 DATA SEQUENCE GXAEYEDRYW TSSDGLRLHF RAYEGDISRP PVLCLPGLTR NARDFEDLAT DATA SEQUENCE RLAGDWRVLC PEXRGRGDSD YAKDPXTYQP XQYLQDLEAL LAQEGIERFV DATA SEQUENCE AIGTSLGGLL TXLLAAANPA RIAAAVLNDV GPEVSPEGLE RIRGYVGQGR DATA SEQUENCE NFETWXHAAR ALQESSGDVY PDWDITQWLR YAKRIXVLGS SGRIAFDYDX DATA SEQUENCE KIAEPFEAPV GATPQVDXWP LFDALATRPL LVLRGETSDI LSAQTAAKXA DATA SEQUENCE SRPGVELVTL PRIGHAPTLD EPESIAAIGR LLERV 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 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 0 G C 0.000 174.873 174.900 -0.045 0.000 0.946 0 G CA 0.000 45.084 45.100 -0.027 0.000 0.502 3 E N -0.656 119.487 120.200 -0.095 0.000 2.481 3 E HA 0.075 4.424 4.350 -0.001 0.000 0.195 3 E C -0.320 176.247 176.600 -0.055 0.000 1.047 3 E CA 0.939 57.375 56.400 0.060 0.000 0.867 3 E CB 0.053 29.929 29.700 0.295 0.000 0.858 3 E HN 0.588 nan 8.360 nan 0.000 0.513 4 Y N -2.414 117.686 120.300 -0.334 0.000 2.634 4 Y HA 0.601 5.151 4.550 -0.001 0.000 0.340 4 Y C -0.544 175.174 175.900 -0.303 0.000 1.058 4 Y CA -1.218 56.517 58.100 -0.608 0.000 1.081 4 Y CB 0.925 38.671 38.460 -1.190 0.000 1.295 4 Y HN -0.421 nan 8.280 nan 0.000 0.487 5 E N 0.132 120.267 120.200 -0.109 0.000 2.238 5 E HA 0.277 4.627 4.350 -0.001 0.000 0.267 5 E C -1.742 174.876 176.600 0.030 0.000 0.887 5 E CA -0.970 55.387 56.400 -0.072 0.000 0.769 5 E CB 2.004 31.654 29.700 -0.082 0.000 1.187 5 E HN 0.663 nan 8.360 nan 0.000 0.416 6 D N 2.223 122.663 120.400 0.066 0.000 2.312 6 D HA 0.315 4.954 4.640 -0.001 0.000 0.252 6 D C 0.036 176.189 176.300 -0.245 0.000 1.150 6 D CA -0.031 53.990 54.000 0.036 0.000 0.870 6 D CB 0.671 41.634 40.800 0.271 0.000 1.153 6 D HN 0.111 nan 8.370 nan 0.000 0.457 7 R N 1.966 121.989 120.500 -0.794 0.000 2.867 7 R HA 0.550 4.890 4.340 -0.001 0.000 0.268 7 R C -0.944 174.567 176.300 -1.314 0.000 1.014 7 R CA -0.804 54.712 56.100 -0.975 0.000 0.946 7 R CB 1.326 30.801 30.300 -1.375 0.000 1.208 7 R HN 0.405 nan 8.270 nan 0.000 0.477 8 Y N -0.632 119.677 120.300 0.015 0.000 2.581 8 Y HA 0.557 5.106 4.550 -0.001 0.000 0.345 8 Y C -0.420 175.821 175.900 0.569 0.000 1.036 8 Y CA -0.843 57.445 58.100 0.312 0.000 1.042 8 Y CB 1.938 40.494 38.460 0.160 0.000 1.289 8 Y HN 0.767 nan 8.280 nan 0.000 0.471 9 W N -0.740 120.788 121.300 0.381 0.000 3.062 9 W HA 0.834 5.493 4.660 -0.001 0.000 0.336 9 W C -2.038 174.602 176.519 0.201 0.000 1.224 9 W CA -1.109 56.388 57.345 0.254 0.000 1.159 9 W CB 1.279 30.847 29.460 0.180 0.000 1.454 9 W HN 0.383 nan 8.180 nan 0.000 0.569 10 T N 2.549 117.196 114.554 0.155 0.000 2.797 10 T HA 0.423 4.772 4.350 -0.001 0.000 0.279 10 T C 0.153 174.847 174.700 -0.010 0.000 0.991 10 T CA -0.522 61.569 62.100 -0.015 0.000 0.979 10 T CB 1.117 70.023 68.868 0.064 0.000 0.943 10 T HN 0.610 nan 8.240 nan 0.000 0.444 11 S N 1.978 117.613 115.700 -0.109 0.000 2.603 11 S HA 0.170 4.639 4.470 -0.001 0.000 0.268 11 S C 1.871 176.491 174.600 0.033 0.000 1.317 11 S CA -0.115 58.082 58.200 -0.006 0.000 1.012 11 S CB 0.799 63.976 63.200 -0.038 0.000 0.926 11 S HN 0.784 nan 8.310 nan 0.000 0.539 12 S N 0.880 116.612 115.700 0.054 0.000 2.374 12 S HA -0.234 4.236 4.470 -0.001 0.000 0.227 12 S C 1.114 175.723 174.600 0.014 0.000 1.037 12 S CA 1.428 59.651 58.200 0.037 0.000 1.024 12 S CB -1.053 62.168 63.200 0.034 0.000 0.861 12 S HN 0.932 nan 8.310 nan 0.000 0.456 13 D N 0.323 120.723 120.400 0.001 0.000 2.319 13 D HA 0.295 4.934 4.640 -0.001 0.000 0.230 13 D C 1.298 177.588 176.300 -0.017 0.000 1.094 13 D CA 0.555 54.547 54.000 -0.014 0.000 0.856 13 D CB -0.504 40.278 40.800 -0.030 0.000 0.915 13 D HN 0.719 nan 8.370 nan 0.000 0.517 14 G N 0.029 108.821 108.800 -0.013 0.000 2.163 14 G HA2 -0.213 3.746 3.960 -0.001 0.000 0.213 14 G HA3 -0.213 3.746 3.960 -0.001 0.000 0.213 14 G C -0.024 174.860 174.900 -0.026 0.000 0.991 14 G CA -0.068 45.023 45.100 -0.015 0.000 0.653 14 G HN 0.363 nan 8.290 nan 0.000 0.518 15 L N 0.642 121.840 121.223 -0.042 0.000 2.371 15 L HA 0.451 4.790 4.340 -0.001 0.000 0.272 15 L C 1.239 178.051 176.870 -0.096 0.000 1.124 15 L CA -0.743 54.066 54.840 -0.052 0.000 0.816 15 L CB 1.021 43.053 42.059 -0.045 0.000 1.129 15 L HN 0.188 nan 8.230 nan 0.000 0.448 16 R N 3.894 124.355 120.500 -0.065 0.000 2.210 16 R HA 0.463 4.802 4.340 -0.001 0.000 0.338 16 R C -1.111 175.149 176.300 -0.066 0.000 1.062 16 R CA -0.370 55.698 56.100 -0.053 0.000 0.902 16 R CB 0.336 30.622 30.300 -0.023 0.000 1.050 16 R HN 0.567 nan 8.270 nan 0.000 0.461 17 L N 3.516 124.573 121.223 -0.277 0.000 2.334 17 L HA 0.430 4.769 4.340 -0.001 0.000 0.272 17 L C 0.101 176.929 176.870 -0.071 0.000 1.020 17 L CA -0.920 53.645 54.840 -0.459 0.000 0.812 17 L CB 1.760 42.962 42.059 -1.428 0.000 1.264 17 L HN 0.584 nan 8.230 nan 0.000 0.439 18 H N 2.536 121.631 119.070 0.042 0.000 2.495 18 H HA 0.534 5.090 4.556 -0.001 0.000 0.348 18 H C -1.695 173.843 175.328 0.351 0.000 1.113 18 H CA -0.653 55.454 56.048 0.099 0.000 1.195 18 H CB 1.916 31.726 29.762 0.081 0.000 1.521 18 H HN 0.461 nan 8.280 nan 0.000 0.509 19 F N 1.794 121.430 119.950 -0.522 0.000 2.578 19 F HA 0.550 5.076 4.527 -0.001 0.000 0.311 19 F C -1.039 174.370 175.800 -0.652 0.000 1.094 19 F CA -1.328 56.380 58.000 -0.486 0.000 0.923 19 F CB 1.001 39.898 39.000 -0.171 0.000 1.230 19 F HN 0.344 nan 8.300 nan 0.000 0.450 20 R N 1.911 122.178 120.500 -0.388 0.000 2.340 20 R HA 0.735 5.075 4.340 -0.001 0.000 0.300 20 R C -0.741 175.530 176.300 -0.047 0.000 1.069 20 R CA -0.597 55.311 56.100 -0.320 0.000 0.984 20 R CB 1.345 31.383 30.300 -0.437 0.000 1.003 20 R HN 0.904 nan 8.270 nan 0.000 0.459 21 A N 3.623 126.378 122.820 -0.108 0.000 2.318 21 A HA 0.512 4.831 4.320 -0.001 0.000 0.317 21 A C -1.423 176.162 177.584 0.002 0.000 1.159 21 A CA -0.608 51.480 52.037 0.085 0.000 0.799 21 A CB 0.635 19.673 19.000 0.064 0.000 1.194 21 A HN 0.638 nan 8.150 nan 0.000 0.479 22 Y N 0.896 121.270 120.300 0.124 0.000 2.335 22 Y HA 0.492 5.041 4.550 -0.001 0.000 0.338 22 Y C 0.522 176.480 175.900 0.097 0.000 0.977 22 Y CA -0.689 57.485 58.100 0.123 0.000 1.114 22 Y CB 1.532 40.065 38.460 0.123 0.000 1.182 22 Y HN 0.811 nan 8.280 nan 0.000 0.463 23 E N 1.526 121.844 120.200 0.197 0.000 2.383 23 E HA 0.604 4.953 4.350 -0.001 0.000 0.264 23 E C 0.143 176.822 176.600 0.131 0.000 1.050 23 E CA 0.221 56.699 56.400 0.130 0.000 0.896 23 E CB 0.778 30.524 29.700 0.076 0.000 0.982 23 E HN 0.851 nan 8.360 nan 0.000 0.424 24 G N 2.328 111.183 108.800 0.092 0.000 2.427 24 G HA2 0.126 4.085 3.960 -0.001 0.000 0.306 24 G HA3 0.126 4.085 3.960 -0.001 0.000 0.306 24 G C -1.303 173.602 174.900 0.009 0.000 1.280 24 G CA -0.637 44.497 45.100 0.057 0.000 0.837 24 G HN 0.550 nan 8.290 nan 0.000 0.482 25 D N 0.163 120.529 120.400 -0.057 0.000 2.426 25 D HA 0.036 4.676 4.640 -0.001 0.000 0.261 25 D C 1.248 177.506 176.300 -0.071 0.000 1.245 25 D CA -0.311 53.624 54.000 -0.108 0.000 0.917 25 D CB 0.951 41.605 40.800 -0.245 0.000 1.123 25 D HN 0.245 nan 8.370 nan 0.000 0.508 26 I N 3.312 123.858 120.570 -0.039 0.000 3.176 26 I HA -0.130 4.039 4.170 -0.001 0.000 0.275 26 I C 1.834 177.934 176.117 -0.028 0.000 1.298 26 I CA 0.792 62.083 61.300 -0.015 0.000 1.445 26 I CB -0.215 37.783 38.000 -0.003 0.000 1.075 26 I HN 0.398 nan 8.210 nan 0.000 0.482 27 S N -0.433 115.230 115.700 -0.062 0.000 2.605 27 S HA 0.261 4.730 4.470 -0.001 0.000 0.217 27 S C 0.861 175.412 174.600 -0.083 0.000 0.958 27 S CA -0.442 57.720 58.200 -0.064 0.000 0.919 27 S CB -0.107 63.049 63.200 -0.073 0.000 0.780 27 S HN 0.331 nan 8.310 nan 0.000 0.507 28 R N 1.463 121.902 120.500 -0.101 0.000 2.807 28 R HA 0.566 4.905 4.340 -0.001 0.000 0.276 28 R C -2.934 173.405 176.300 0.064 0.000 0.979 28 R CA -2.474 53.571 56.100 -0.093 0.000 0.928 28 R CB 1.197 31.244 30.300 -0.421 0.000 1.191 28 R HN 0.173 nan 8.270 nan 0.000 0.471 29 P HA 0.086 nan 4.420 nan 0.000 0.270 29 P C -2.564 174.904 177.300 0.280 0.000 1.223 29 P CA -1.144 62.073 63.100 0.194 0.000 0.785 29 P CB -0.000 31.810 31.700 0.183 0.000 0.923 30 P HA 0.119 nan 4.420 nan 0.000 0.276 30 P C -0.747 176.646 177.300 0.155 0.000 1.252 30 P CA -0.224 62.990 63.100 0.190 0.000 0.802 30 P CB 0.636 32.391 31.700 0.093 0.000 1.035 31 V N 2.672 122.635 119.914 0.083 0.000 2.350 31 V HA 0.196 4.315 4.120 -0.001 0.000 0.276 31 V C 0.365 176.400 176.094 -0.098 0.000 1.028 31 V CA -0.544 61.724 62.300 -0.054 0.000 0.860 31 V CB 0.792 32.508 31.823 -0.179 0.000 0.990 31 V HN 0.392 nan 8.190 nan 0.000 0.453 32 L N 6.560 127.724 121.223 -0.098 0.000 2.265 32 L HA 0.566 4.905 4.340 -0.001 0.000 0.289 32 L C -0.331 176.378 176.870 -0.269 0.000 1.033 32 L CA 0.297 55.019 54.840 -0.196 0.000 0.814 32 L CB 0.842 42.764 42.059 -0.228 0.000 1.203 32 L HN 0.725 nan 8.230 nan 0.000 0.423 33 C N 6.289 125.325 119.300 -0.440 0.000 2.264 33 C HA 0.526 4.985 4.460 -0.001 0.000 0.324 33 C C 0.017 174.660 174.990 -0.578 0.000 1.267 33 C CA -0.959 57.560 59.018 -0.832 0.000 1.618 33 C CB -0.115 26.635 27.740 -1.650 0.000 2.278 33 C HN 0.652 nan 8.230 nan 0.000 0.499 34 L N 6.316 127.393 121.223 -0.244 0.000 2.298 34 L HA 0.409 4.748 4.340 -0.001 0.000 0.284 34 L C -2.225 174.812 176.870 0.277 0.000 1.013 34 L CA -1.497 53.358 54.840 0.025 0.000 0.824 34 L CB 1.375 43.444 42.059 0.017 0.000 1.221 34 L HN 0.334 nan 8.230 nan 0.000 0.418 35 P HA 0.187 nan 4.420 nan 0.000 0.276 35 P C 0.156 177.532 177.300 0.127 0.000 1.261 35 P CA -0.315 62.956 63.100 0.285 0.000 0.800 35 P CB 0.673 32.495 31.700 0.204 0.000 1.066 36 G N -0.106 108.740 108.800 0.077 0.000 2.653 36 G HA2 0.115 4.075 3.960 -0.001 0.000 0.265 36 G HA3 0.115 4.075 3.960 -0.001 0.000 0.265 36 G C 0.845 175.751 174.900 0.010 0.000 1.237 36 G CA -0.425 44.712 45.100 0.062 0.000 0.946 36 G HN 0.537 nan 8.290 nan 0.000 0.522 37 L N -0.012 121.215 121.223 0.006 0.000 1.997 37 L HA -0.111 4.228 4.340 -0.001 0.000 0.216 37 L C 2.787 179.540 176.870 -0.195 0.000 1.074 37 L CA 3.075 57.868 54.840 -0.079 0.000 0.763 37 L CB -0.618 41.406 42.059 -0.058 0.000 0.890 37 L HN 0.656 nan 8.230 nan 0.000 0.434 38 T N -2.848 111.600 114.554 -0.176 0.000 3.163 38 T HA 0.272 4.621 4.350 -0.001 0.000 0.252 38 T C 0.696 175.366 174.700 -0.049 0.000 1.056 38 T CA -0.609 61.297 62.100 -0.323 0.000 0.947 38 T CB -0.154 68.531 68.868 -0.305 0.000 1.016 38 T HN 0.076 nan 8.240 nan 0.000 0.554 39 R N 1.919 122.411 120.500 -0.013 0.000 2.856 39 R HA 0.693 5.033 4.340 -0.001 0.000 0.258 39 R C -0.337 176.003 176.300 0.066 0.000 1.066 39 R CA -0.632 55.494 56.100 0.043 0.000 1.045 39 R CB 1.097 31.404 30.300 0.011 0.000 1.178 39 R HN 0.586 nan 8.270 nan 0.000 0.499 40 N N -2.172 116.580 118.700 0.085 0.000 3.157 40 N HA 0.369 5.109 4.740 -0.001 0.000 0.291 40 N C 0.185 175.783 175.510 0.145 0.000 1.515 40 N CA -0.423 52.704 53.050 0.129 0.000 0.807 40 N CB 0.425 39.005 38.487 0.154 0.000 1.672 40 N HN 0.311 nan 8.380 nan 0.000 0.592 41 A N -0.329 122.595 122.820 0.173 0.000 2.070 41 A HA -0.105 4.215 4.320 -0.001 0.000 0.220 41 A C 1.789 179.469 177.584 0.160 0.000 1.159 41 A CA 1.002 53.163 52.037 0.206 0.000 0.656 41 A CB -0.785 18.275 19.000 0.100 0.000 0.800 41 A HN 0.628 nan 8.150 nan 0.000 0.453 42 R N -0.357 120.189 120.500 0.076 0.000 2.241 42 R HA -0.105 4.234 4.340 -0.001 0.000 0.224 42 R C 0.910 177.180 176.300 -0.051 0.000 1.101 42 R CA 1.090 57.205 56.100 0.024 0.000 0.995 42 R CB -0.336 29.974 30.300 0.018 0.000 0.870 42 R HN 0.399 nan 8.270 nan 0.000 0.463 43 D N 0.025 120.337 120.400 -0.146 0.000 2.263 43 D HA -0.128 4.511 4.640 -0.001 0.000 0.208 43 D C 0.614 176.586 176.300 -0.547 0.000 0.971 43 D CA 1.116 54.884 54.000 -0.387 0.000 0.867 43 D CB 0.018 40.476 40.800 -0.571 0.000 0.929 43 D HN 0.177 nan 8.370 nan 0.000 0.492 44 F N 0.371 120.310 119.950 -0.018 0.000 2.641 44 F HA 0.173 4.699 4.527 -0.001 0.000 0.302 44 F C 1.845 177.606 175.800 -0.064 0.000 1.098 44 F CA -0.330 57.640 58.000 -0.050 0.000 1.318 44 F CB -0.192 38.772 39.000 -0.061 0.000 1.035 44 F HN -0.016 nan 8.300 nan 0.000 0.551 45 E N -0.148 120.096 120.200 0.073 0.000 2.153 45 E HA -0.193 4.156 4.350 -0.001 0.000 0.194 45 E C 0.706 177.339 176.600 0.055 0.000 0.988 45 E CA 1.791 58.245 56.400 0.091 0.000 0.811 45 E CB -0.209 29.531 29.700 0.068 0.000 0.746 45 E HN 0.239 nan 8.360 nan 0.000 0.466 46 D N 0.667 121.071 120.400 0.007 0.000 2.201 46 D HA -0.034 4.605 4.640 -0.001 0.000 0.209 46 D C 1.942 178.229 176.300 -0.022 0.000 0.961 46 D CA 0.349 54.342 54.000 -0.011 0.000 0.861 46 D CB -0.220 40.555 40.800 -0.042 0.000 0.997 46 D HN 0.126 nan 8.370 nan 0.000 0.486 47 L N 1.260 122.478 121.223 -0.009 0.000 2.017 47 L HA -0.075 4.265 4.340 -0.001 0.000 0.208 47 L C 2.073 178.892 176.870 -0.086 0.000 1.073 47 L CA 1.772 56.605 54.840 -0.011 0.000 0.745 47 L CB -0.800 41.301 42.059 0.071 0.000 0.894 47 L HN -0.017 nan 8.230 nan 0.000 0.432 48 A N -1.112 121.603 122.820 -0.174 0.000 1.908 48 A HA -0.251 4.068 4.320 -0.001 0.000 0.218 48 A C 2.362 179.699 177.584 -0.410 0.000 1.181 48 A CA 2.508 54.255 52.037 -0.484 0.000 0.627 48 A CB -1.422 16.948 19.000 -1.050 0.000 0.818 48 A HN 0.647 nan 8.150 nan 0.000 0.445 49 T N -2.266 112.174 114.554 -0.190 0.000 2.867 49 T HA -0.114 4.236 4.350 -0.001 0.000 0.268 49 T C 1.875 176.578 174.700 0.005 0.000 1.057 49 T CA 1.262 63.358 62.100 -0.007 0.000 1.136 49 T CB -0.345 68.568 68.868 0.075 0.000 0.874 49 T HN 0.539 nan 8.240 nan 0.000 0.466 50 R N 0.487 120.977 120.500 -0.016 0.000 2.148 50 R HA 0.261 4.600 4.340 -0.001 0.000 0.223 50 R C 2.306 178.628 176.300 0.036 0.000 1.088 50 R CA 0.840 56.946 56.100 0.009 0.000 0.985 50 R CB -0.341 29.958 30.300 -0.002 0.000 0.880 50 R HN 0.411 nan 8.270 nan 0.000 0.451 51 L N 0.159 121.392 121.223 0.016 0.000 2.354 51 L HA 0.206 4.546 4.340 -0.001 0.000 0.212 51 L C 1.060 178.040 176.870 0.184 0.000 1.091 51 L CA -0.354 54.549 54.840 0.105 0.000 0.828 51 L CB -0.254 41.800 42.059 -0.009 0.000 0.973 51 L HN 0.048 nan 8.230 nan 0.000 0.461 52 A N 0.269 123.143 122.820 0.090 0.000 2.555 52 A HA 0.348 4.667 4.320 -0.001 0.000 0.233 52 A C 1.418 179.078 177.584 0.127 0.000 1.060 52 A CA 0.896 53.015 52.037 0.138 0.000 0.759 52 A CB -0.271 18.839 19.000 0.184 0.000 0.995 52 A HN 0.557 nan 8.150 nan 0.000 0.506 53 G N 1.430 110.298 108.800 0.114 0.000 3.909 53 G HA2 -0.332 3.627 3.960 -0.001 0.000 0.218 53 G HA3 -0.332 3.627 3.960 -0.001 0.000 0.218 53 G C 0.840 175.737 174.900 -0.005 0.000 1.404 53 G CA 0.847 45.979 45.100 0.054 0.000 0.905 53 G HN 0.683 nan 8.290 nan 0.000 0.589 54 D N 0.304 120.703 120.400 -0.001 0.000 2.178 54 D HA 0.056 4.696 4.640 -0.001 0.000 0.201 54 D C 0.617 176.636 176.300 -0.467 0.000 0.980 54 D CA 1.198 55.098 54.000 -0.166 0.000 0.842 54 D CB -0.010 40.776 40.800 -0.025 0.000 0.948 54 D HN 0.555 nan 8.370 nan 0.000 0.472 55 W N 0.027 121.332 121.300 0.008 0.000 3.022 55 W HA 0.393 5.052 4.660 -0.001 0.000 0.335 55 W C -0.029 176.505 176.519 0.026 0.000 1.133 55 W CA -0.983 56.367 57.345 0.008 0.000 1.219 55 W CB 1.077 30.531 29.460 -0.010 0.000 1.409 55 W HN -0.509 nan 8.180 nan 0.000 0.507 56 R N 1.301 121.953 120.500 0.253 0.000 2.543 56 R HA 0.523 4.862 4.340 -0.001 0.000 0.277 56 R C -0.851 175.573 176.300 0.206 0.000 1.074 56 R CA -0.372 55.850 56.100 0.203 0.000 1.076 56 R CB 0.623 31.013 30.300 0.149 0.000 0.993 56 R HN 0.245 nan 8.270 nan 0.000 0.459 57 V N 4.667 124.699 119.914 0.197 0.000 2.623 57 V HA 0.331 4.450 4.120 -0.001 0.000 0.304 57 V C -0.867 175.340 176.094 0.188 0.000 1.054 57 V CA -0.880 61.489 62.300 0.114 0.000 0.882 57 V CB 1.818 33.621 31.823 -0.033 0.000 1.002 57 V HN 0.471 nan 8.190 nan 0.000 0.424 58 L N 4.117 125.373 121.223 0.055 0.000 2.313 58 L HA 0.603 4.943 4.340 -0.001 0.000 0.283 58 L C -0.446 176.399 176.870 -0.041 0.000 1.013 58 L CA 0.116 54.991 54.840 0.059 0.000 0.816 58 L CB 1.733 43.699 42.059 -0.154 0.000 1.236 58 L HN 0.723 nan 8.230 nan 0.000 0.419 59 C N 4.603 123.941 119.300 0.064 0.000 2.816 59 C HA 0.421 4.880 4.460 -0.001 0.000 0.255 59 C C -2.223 172.799 174.990 0.053 0.000 1.141 59 C CA -1.311 57.707 59.018 -0.001 0.000 1.554 59 C CB 0.108 27.906 27.740 0.096 0.000 1.778 59 C HN 0.486 nan 8.230 nan 0.000 0.429 60 P HA 0.374 nan 4.420 nan 0.000 0.276 60 P C -0.412 177.000 177.300 0.187 0.000 1.244 60 P CA 0.334 63.519 63.100 0.141 0.000 0.801 60 P CB 1.437 33.133 31.700 -0.007 0.000 1.006 64 G N 1.145 110.137 108.800 0.319 0.000 2.179 64 G HA2 -0.290 3.669 3.960 -0.001 0.000 0.260 64 G HA3 -0.290 3.669 3.960 -0.001 0.000 0.260 64 G C -0.452 174.423 174.900 -0.041 0.000 0.977 64 G CA 0.547 45.637 45.100 -0.017 0.000 0.641 64 G HN 0.597 nan 8.290 nan 0.000 0.533 65 R N -0.484 120.100 120.500 0.140 0.000 2.670 65 R HA 0.686 5.025 4.340 -0.001 0.000 0.289 65 R C 1.132 177.588 176.300 0.259 0.000 0.965 65 R CA 0.818 57.026 56.100 0.180 0.000 0.899 65 R CB 1.386 31.736 30.300 0.084 0.000 1.173 65 R HN 1.418 nan 8.270 nan 0.000 0.456 66 G N 1.894 110.856 108.800 0.270 0.000 2.611 66 G HA2 -0.367 3.592 3.960 -0.001 0.000 0.301 66 G HA3 -0.367 3.592 3.960 -0.001 0.000 0.301 66 G C 0.082 175.113 174.900 0.218 0.000 1.233 66 G CA 0.608 45.850 45.100 0.236 0.000 0.993 66 G HN 0.612 nan 8.290 nan 0.000 0.553 67 D N 1.188 121.695 120.400 0.179 0.000 2.339 67 D HA 0.348 4.988 4.640 -0.001 0.000 0.217 67 D C 1.304 177.683 176.300 0.132 0.000 1.050 67 D CA 0.716 54.751 54.000 0.058 0.000 0.856 67 D CB 0.212 40.878 40.800 -0.222 0.000 0.922 67 D HN 0.337 nan 8.370 nan 0.000 0.518 68 S N 1.130 116.970 115.700 0.233 0.000 2.572 68 S HA 0.042 4.511 4.470 -0.001 0.000 0.279 68 S C 0.153 174.884 174.600 0.218 0.000 1.341 68 S CA -0.503 57.823 58.200 0.210 0.000 1.043 68 S CB 0.812 64.123 63.200 0.185 0.000 0.887 68 S HN 0.082 nan 8.310 nan 0.000 0.516 69 D N 1.219 121.708 120.400 0.149 0.000 2.449 69 D HA 0.078 4.717 4.640 -0.001 0.000 0.236 69 D C -0.360 176.160 176.300 0.366 0.000 1.149 69 D CA 0.533 54.628 54.000 0.157 0.000 0.878 69 D CB 0.195 41.039 40.800 0.073 0.000 1.198 69 D HN 0.297 nan 8.370 nan 0.000 0.446 70 Y N 0.243 120.617 120.300 0.123 0.000 2.304 70 Y HA 0.398 4.947 4.550 -0.001 0.000 0.327 70 Y C 0.789 176.765 175.900 0.127 0.000 1.209 70 Y CA -1.646 56.577 58.100 0.205 0.000 1.299 70 Y CB 0.336 38.910 38.460 0.190 0.000 1.249 70 Y HN 0.244 nan 8.280 nan 0.000 0.519 71 A N 3.484 126.434 122.820 0.216 0.000 2.363 71 A HA 0.266 4.585 4.320 -0.001 0.000 0.270 71 A C 1.157 178.723 177.584 -0.030 0.000 1.121 71 A CA -0.547 51.445 52.037 -0.076 0.000 0.800 71 A CB 0.305 18.996 19.000 -0.515 0.000 1.052 71 A HN 0.927 nan 8.150 nan 0.000 0.493 72 K N 0.557 120.940 120.400 -0.027 0.000 2.147 72 K HA -0.111 4.209 4.320 -0.001 0.000 0.205 72 K C -0.092 176.481 176.600 -0.043 0.000 1.049 72 K CA 1.390 57.672 56.287 -0.007 0.000 0.936 72 K CB 0.131 32.626 32.500 -0.008 0.000 0.722 72 K HN 0.753 nan 8.250 nan 0.000 0.446 73 D N 0.981 121.304 120.400 -0.129 0.000 2.473 73 D HA 0.167 4.807 4.640 -0.001 0.000 0.226 73 D C -2.519 173.581 176.300 -0.334 0.000 1.089 73 D CA -2.735 51.158 54.000 -0.179 0.000 0.883 73 D CB 0.993 41.679 40.800 -0.189 0.000 1.029 73 D HN -0.137 nan 8.370 nan 0.000 0.517 77 Y N 4.727 124.966 120.300 -0.102 0.000 2.570 77 Y HA 0.560 5.109 4.550 -0.001 0.000 0.336 77 Y C 0.812 176.616 175.900 -0.159 0.000 1.284 77 Y CA -1.022 57.088 58.100 0.017 0.000 1.761 77 Y CB -0.483 38.047 38.460 0.116 0.000 1.724 77 Y HN 0.600 nan 8.280 nan 0.000 0.455 78 Q N 0.857 120.385 119.800 -0.453 0.000 2.435 78 Q HA 0.617 4.956 4.340 -0.001 0.000 0.282 78 Q C -3.277 172.228 176.000 -0.826 0.000 1.020 78 Q CA -2.552 52.988 55.803 -0.438 0.000 0.820 78 Q CB 2.495 31.102 28.738 -0.218 0.000 1.436 78 Q HN 0.020 nan 8.270 nan 0.000 0.395 82 Y N 1.016 121.364 120.300 0.080 0.000 2.224 82 Y HA -0.073 4.476 4.550 -0.001 0.000 0.289 82 Y C 2.034 177.990 175.900 0.094 0.000 1.146 82 Y CA 1.351 59.514 58.100 0.106 0.000 1.182 82 Y CB -0.800 37.720 38.460 0.101 0.000 0.983 82 Y HN 0.306 nan 8.280 nan 0.000 0.524 83 L N 0.498 121.835 121.223 0.190 0.000 2.017 83 L HA -0.222 4.118 4.340 -0.001 0.000 0.208 83 L C 2.459 179.387 176.870 0.097 0.000 1.073 83 L CA 1.967 56.877 54.840 0.118 0.000 0.745 83 L CB -1.015 41.088 42.059 0.072 0.000 0.894 83 L HN 0.323 nan 8.230 nan 0.000 0.432 84 Q N -0.877 118.975 119.800 0.086 0.000 2.096 84 Q HA -0.243 4.097 4.340 -0.001 0.000 0.204 84 Q C 1.681 177.765 176.000 0.139 0.000 0.982 84 Q CA 2.059 57.912 55.803 0.083 0.000 0.850 84 Q CB -0.095 28.677 28.738 0.056 0.000 0.901 84 Q HN 0.595 nan 8.270 nan 0.000 0.422 85 D N 0.365 120.892 120.400 0.211 0.000 2.144 85 D HA -0.126 4.514 4.640 -0.001 0.000 0.200 85 D C 1.984 178.508 176.300 0.373 0.000 0.978 85 D CA 0.827 55.044 54.000 0.361 0.000 0.833 85 D CB -0.135 40.905 40.800 0.400 0.000 0.961 85 D HN 0.300 nan 8.370 nan 0.000 0.470 86 L N 0.939 122.270 121.223 0.179 0.000 2.093 86 L HA -0.114 4.226 4.340 -0.001 0.000 0.208 86 L C 2.383 179.164 176.870 -0.150 0.000 1.085 86 L CA 0.873 55.678 54.840 -0.059 0.000 0.755 86 L CB -0.205 41.818 42.059 -0.060 0.000 0.904 86 L HN -0.091 nan 8.230 nan 0.000 0.435 87 E N 0.291 120.468 120.200 -0.039 0.000 2.118 87 E HA -0.242 4.107 4.350 -0.001 0.000 0.195 87 E C 2.266 178.833 176.600 -0.055 0.000 0.992 87 E CA 1.448 57.819 56.400 -0.049 0.000 0.804 87 E CB -0.205 29.498 29.700 0.005 0.000 0.741 87 E HN 0.504 nan 8.360 nan 0.000 0.458 88 A N 1.278 124.116 122.820 0.029 0.000 1.898 88 A HA -0.144 4.176 4.320 -0.001 0.000 0.216 88 A C 2.258 179.794 177.584 -0.080 0.000 1.181 88 A CA 1.200 53.290 52.037 0.090 0.000 0.620 88 A CB -0.581 18.594 19.000 0.292 0.000 0.819 88 A HN 0.244 nan 8.150 nan 0.000 0.442 89 L N -0.048 120.881 121.223 -0.490 0.000 2.012 89 L HA -0.151 4.188 4.340 -0.001 0.000 0.210 89 L C 2.276 178.786 176.870 -0.599 0.000 1.073 89 L CA 1.875 56.072 54.840 -1.071 0.000 0.748 89 L CB -0.557 40.435 42.059 -1.778 0.000 0.891 89 L HN 0.402 nan 8.230 nan 0.000 0.431 90 L N -0.632 120.307 121.223 -0.473 0.000 2.046 90 L HA -0.178 4.161 4.340 -0.001 0.000 0.208 90 L C 2.701 179.447 176.870 -0.207 0.000 1.077 90 L CA 1.202 55.823 54.840 -0.365 0.000 0.747 90 L CB -1.026 40.827 42.059 -0.344 0.000 0.896 90 L HN 0.402 nan 8.230 nan 0.000 0.432 91 A N -0.371 122.366 122.820 -0.139 0.000 1.877 91 A HA -0.255 4.064 4.320 -0.001 0.000 0.216 91 A C 2.232 179.788 177.584 -0.046 0.000 1.186 91 A CA 1.645 53.645 52.037 -0.062 0.000 0.620 91 A CB -0.516 18.472 19.000 -0.021 0.000 0.822 91 A HN 0.467 nan 8.150 nan 0.000 0.443 92 Q N -0.926 118.844 119.800 -0.049 0.000 2.167 92 Q HA -0.107 4.232 4.340 -0.001 0.000 0.202 92 Q C 1.338 177.334 176.000 -0.008 0.000 0.970 92 Q CA 1.184 56.992 55.803 0.008 0.000 0.855 92 Q CB 0.016 28.803 28.738 0.083 0.000 0.911 92 Q HN 0.560 nan 8.270 nan 0.000 0.438 93 E N -0.871 119.277 120.200 -0.087 0.000 2.479 93 E HA 0.062 4.412 4.350 -0.001 0.000 0.193 93 E C 0.762 177.328 176.600 -0.056 0.000 1.049 93 E CA 0.560 56.916 56.400 -0.074 0.000 0.870 93 E CB 0.803 30.395 29.700 -0.179 0.000 0.944 93 E HN 0.440 nan 8.360 nan 0.000 0.492 94 G N 2.128 110.894 108.800 -0.055 0.000 2.176 94 G HA2 -0.289 3.670 3.960 -0.001 0.000 0.252 94 G HA3 -0.289 3.670 3.960 -0.001 0.000 0.252 94 G C 0.215 175.096 174.900 -0.032 0.000 1.024 94 G CA 0.187 45.270 45.100 -0.030 0.000 0.755 94 G HN 0.253 nan 8.290 nan 0.000 0.507 95 I N 0.155 120.685 120.570 -0.068 0.000 2.312 95 I HA 0.278 4.448 4.170 -0.001 0.000 0.291 95 I C 1.253 177.380 176.117 0.017 0.000 1.031 95 I CA -0.297 60.976 61.300 -0.046 0.000 1.293 95 I CB 1.149 39.062 38.000 -0.146 0.000 1.403 95 I HN 0.207 nan 8.210 nan 0.000 0.484 96 E N 4.755 124.996 120.200 0.068 0.000 2.290 96 E HA 0.156 4.505 4.350 -0.001 0.000 0.197 96 E C 0.579 177.273 176.600 0.157 0.000 0.948 96 E CA 0.174 56.629 56.400 0.091 0.000 0.895 96 E CB 0.744 30.473 29.700 0.048 0.000 0.865 96 E HN 0.440 nan 8.360 nan 0.000 0.486 97 R N 0.400 121.006 120.500 0.175 0.000 2.621 97 R HA 0.413 4.753 4.340 -0.001 0.000 0.284 97 R C -1.754 174.678 176.300 0.220 0.000 0.998 97 R CA -0.515 55.652 56.100 0.111 0.000 0.895 97 R CB 1.062 31.381 30.300 0.032 0.000 1.195 97 R HN -0.080 nan 8.270 nan 0.000 0.450 98 F N 0.173 120.106 119.950 -0.028 0.000 2.693 98 F HA 0.503 5.029 4.527 -0.001 0.000 0.309 98 F C -1.692 174.076 175.800 -0.053 0.000 1.129 98 F CA -1.221 56.756 58.000 -0.037 0.000 0.948 98 F CB 0.669 39.624 39.000 -0.075 0.000 1.315 98 F HN 0.056 nan 8.300 nan 0.000 0.447 99 V N 1.999 121.946 119.914 0.055 0.000 2.509 99 V HA 0.754 4.873 4.120 -0.001 0.000 0.284 99 V C 0.166 176.285 176.094 0.041 0.000 1.047 99 V CA -0.187 62.068 62.300 -0.075 0.000 0.952 99 V CB 1.035 32.747 31.823 -0.186 0.000 0.988 99 V HN 1.130 nan 8.190 nan 0.000 0.469 100 A N 6.298 129.106 122.820 -0.019 0.000 2.318 100 A HA 0.836 5.155 4.320 -0.001 0.000 0.317 100 A C -0.712 176.845 177.584 -0.045 0.000 1.159 100 A CA -0.496 51.568 52.037 0.046 0.000 0.799 100 A CB 0.605 19.669 19.000 0.108 0.000 1.194 100 A HN 0.760 nan 8.150 nan 0.000 0.479 101 I N 2.821 123.341 120.570 -0.084 0.000 2.382 101 I HA 0.492 4.661 4.170 -0.001 0.000 0.285 101 I C 0.511 176.620 176.117 -0.015 0.000 1.007 101 I CA -0.307 60.952 61.300 -0.069 0.000 1.142 101 I CB 1.966 39.893 38.000 -0.122 0.000 1.289 101 I HN 0.720 nan 8.210 nan 0.000 0.453 102 G N 3.689 112.523 108.800 0.057 0.000 2.626 102 G HA2 0.523 4.482 3.960 -0.001 0.000 0.304 102 G HA3 0.523 4.482 3.960 -0.001 0.000 0.304 102 G C -0.685 174.295 174.900 0.133 0.000 1.385 102 G CA -0.265 44.896 45.100 0.101 0.000 0.957 102 G HN 0.388 nan 8.290 nan 0.000 0.504 103 T N 2.094 116.756 114.554 0.179 0.000 2.744 103 T HA 0.518 4.868 4.350 -0.001 0.000 0.291 103 T C 1.000 175.770 174.700 0.117 0.000 0.957 103 T CA 0.653 62.829 62.100 0.127 0.000 1.002 103 T CB 1.261 70.186 68.868 0.096 0.000 0.919 103 T HN 1.040 nan 8.240 nan 0.000 0.468 104 S N 2.091 117.871 115.700 0.133 0.000 4.112 104 S HA -0.245 4.224 4.470 -0.001 0.000 0.602 104 S C 1.418 176.095 174.600 0.128 0.000 1.939 104 S CA 1.290 59.606 58.200 0.194 0.000 4.230 104 S CB -1.328 62.038 63.200 0.277 0.000 0.245 104 S HN 0.737 nan 8.310 nan 0.000 0.530 105 L N 2.886 124.179 121.223 0.116 0.000 2.081 105 L HA 0.076 4.415 4.340 -0.001 0.000 0.212 105 L C 2.425 179.354 176.870 0.099 0.000 1.080 105 L CA 3.096 57.994 54.840 0.097 0.000 0.754 105 L CB -1.451 40.663 42.059 0.093 0.000 0.893 105 L HN 0.710 nan 8.230 nan 0.000 0.433 106 G N -1.260 107.601 108.800 0.101 0.000 2.450 106 G HA2 -0.220 3.739 3.960 -0.001 0.000 0.220 106 G HA3 -0.220 3.739 3.960 -0.001 0.000 0.220 106 G C 1.502 176.457 174.900 0.092 0.000 1.130 106 G CA 0.617 45.778 45.100 0.101 0.000 0.760 106 G HN 0.604 nan 8.290 nan 0.000 0.557 107 G N 0.222 109.078 108.800 0.093 0.000 2.402 107 G HA2 -0.105 3.854 3.960 -0.001 0.000 0.216 107 G HA3 -0.105 3.854 3.960 -0.001 0.000 0.216 107 G C 1.852 176.793 174.900 0.069 0.000 1.162 107 G CA 1.199 46.346 45.100 0.080 0.000 0.777 107 G HN 0.547 nan 8.290 nan 0.000 0.539 108 L N 0.491 121.754 121.223 0.067 0.000 2.042 108 L HA 0.104 4.443 4.340 -0.001 0.000 0.210 108 L C 2.957 179.866 176.870 0.065 0.000 1.076 108 L CA 1.846 56.720 54.840 0.056 0.000 0.749 108 L CB -1.005 41.086 42.059 0.053 0.000 0.893 108 L HN 0.443 nan 8.230 nan 0.000 0.432 109 L N -0.484 120.789 121.223 0.083 0.000 2.131 109 L HA -0.090 4.250 4.340 -0.001 0.000 0.210 109 L C 1.749 178.665 176.870 0.077 0.000 1.092 109 L CA 1.084 55.977 54.840 0.089 0.000 0.759 109 L CB -0.942 41.180 42.059 0.106 0.000 0.903 109 L HN 0.382 nan 8.230 nan 0.000 0.435 113 L N 0.831 122.095 121.223 0.068 0.000 2.046 113 L HA -0.119 4.221 4.340 -0.001 0.000 0.208 113 L C 2.735 179.647 176.870 0.070 0.000 1.077 113 L CA 1.775 56.676 54.840 0.101 0.000 0.747 113 L CB -0.472 41.701 42.059 0.189 0.000 0.896 113 L HN 0.395 nan 8.230 nan 0.000 0.432 114 A N -0.008 122.826 122.820 0.023 0.000 1.933 114 A HA -0.182 4.137 4.320 -0.001 0.000 0.218 114 A C 2.529 180.100 177.584 -0.022 0.000 1.175 114 A CA 1.647 53.663 52.037 -0.035 0.000 0.628 114 A CB -0.718 18.241 19.000 -0.070 0.000 0.814 114 A HN 0.407 nan 8.150 nan 0.000 0.444 115 A N -0.081 122.737 122.820 -0.003 0.000 1.978 115 A HA 0.093 4.412 4.320 -0.001 0.000 0.220 115 A C 2.441 180.029 177.584 0.005 0.000 1.170 115 A CA 2.095 54.133 52.037 0.001 0.000 0.636 115 A CB -0.917 18.090 19.000 0.013 0.000 0.810 115 A HN 1.109 nan 8.150 nan 0.000 0.448 116 A N -1.117 121.712 122.820 0.015 0.000 1.972 116 A HA -0.001 4.318 4.320 -0.001 0.000 0.219 116 A C 0.996 178.586 177.584 0.009 0.000 1.169 116 A CA 1.664 53.712 52.037 0.018 0.000 0.635 116 A CB -0.224 18.795 19.000 0.032 0.000 0.810 116 A HN 0.657 nan 8.150 nan 0.000 0.446 117 N N -2.603 116.097 118.700 -0.001 0.000 3.547 117 N HA 0.158 4.897 4.740 -0.001 0.000 0.203 117 N C -2.960 172.524 175.510 -0.043 0.000 1.410 117 N CA -0.909 52.132 53.050 -0.015 0.000 0.811 117 N CB 0.580 39.064 38.487 -0.005 0.000 1.665 117 N HN -0.224 nan 8.380 nan 0.000 0.686 118 P HA -0.018 nan 4.420 nan 0.000 0.221 118 P C 1.004 178.242 177.300 -0.104 0.000 1.145 118 P CA 1.134 64.183 63.100 -0.085 0.000 0.795 118 P CB 0.271 31.925 31.700 -0.076 0.000 0.775 119 A N 0.868 123.641 122.820 -0.078 0.000 2.121 119 A HA -0.183 4.137 4.320 -0.001 0.000 0.218 119 A C 2.204 179.724 177.584 -0.107 0.000 1.154 119 A CA 0.999 52.989 52.037 -0.080 0.000 0.679 119 A CB -1.055 17.915 19.000 -0.050 0.000 0.795 119 A HN 0.250 nan 8.150 nan 0.000 0.458 120 R N -0.642 119.784 120.500 -0.123 0.000 2.237 120 R HA 0.018 4.357 4.340 -0.001 0.000 0.219 120 R C -0.117 175.937 176.300 -0.411 0.000 1.080 120 R CA 0.599 56.599 56.100 -0.166 0.000 0.995 120 R CB -0.361 29.896 30.300 -0.071 0.000 0.875 120 R HN 0.303 nan 8.270 nan 0.000 0.462 121 I N 2.232 122.557 120.570 -0.409 0.000 2.301 121 I HA 0.135 4.305 4.170 -0.001 0.000 0.292 121 I C 1.272 177.208 176.117 -0.302 0.000 1.046 121 I CA -0.444 60.548 61.300 -0.513 0.000 1.282 121 I CB 0.836 38.614 38.000 -0.371 0.000 1.409 121 I HN 0.182 nan 8.210 nan 0.000 0.484 122 A N 5.739 128.395 122.820 -0.272 0.000 1.898 122 A HA 0.373 4.692 4.320 -0.001 0.000 0.216 122 A C 1.056 178.572 177.584 -0.114 0.000 1.181 122 A CA 1.426 53.384 52.037 -0.132 0.000 0.620 122 A CB 0.108 19.076 19.000 -0.054 0.000 0.819 122 A HN 0.828 nan 8.150 nan 0.000 0.442 123 A N -3.224 119.506 122.820 -0.150 0.000 2.566 123 A HA 0.722 5.042 4.320 -0.001 0.000 0.290 123 A C -0.777 176.719 177.584 -0.148 0.000 1.071 123 A CA 0.031 51.991 52.037 -0.129 0.000 0.658 123 A CB 0.003 18.941 19.000 -0.103 0.000 1.285 123 A HN 1.836 nan 8.150 nan 0.000 0.427 124 A N -0.501 122.249 122.820 -0.116 0.000 2.606 124 A HA 0.788 5.107 4.320 -0.001 0.000 0.293 124 A C -1.579 175.968 177.584 -0.062 0.000 1.082 124 A CA -0.427 51.553 52.037 -0.095 0.000 0.685 124 A CB 1.463 20.409 19.000 -0.090 0.000 1.284 124 A HN 1.807 nan 8.150 nan 0.000 0.408 125 V N 1.498 121.387 119.914 -0.042 0.000 2.531 125 V HA 0.445 4.564 4.120 -0.001 0.000 0.301 125 V C -0.710 175.398 176.094 0.023 0.000 1.034 125 V CA -0.247 62.047 62.300 -0.011 0.000 0.865 125 V CB 1.442 33.251 31.823 -0.023 0.000 0.995 125 V HN 0.718 nan 8.190 nan 0.000 0.424 126 L N 4.202 125.455 121.223 0.050 0.000 2.280 126 L HA 0.518 4.858 4.340 -0.001 0.000 0.287 126 L C -0.090 176.821 176.870 0.068 0.000 1.023 126 L CA -0.349 54.534 54.840 0.071 0.000 0.819 126 L CB 1.397 43.516 42.059 0.101 0.000 1.212 126 L HN 0.608 nan 8.230 nan 0.000 0.420 127 N N 2.769 121.512 118.700 0.072 0.000 2.527 127 N HA 0.122 4.861 4.740 -0.001 0.000 0.236 127 N C -0.239 175.307 175.510 0.061 0.000 0.999 127 N CA -0.113 52.973 53.050 0.061 0.000 0.935 127 N CB 0.421 38.946 38.487 0.064 0.000 1.132 127 N HN 0.522 nan 8.380 nan 0.000 0.511 128 D N 1.052 121.492 120.400 0.067 0.000 2.746 128 D HA -0.185 4.455 4.640 -0.001 0.000 0.236 128 D C -1.531 174.871 176.300 0.169 0.000 1.129 128 D CA 0.928 54.994 54.000 0.110 0.000 0.691 128 D CB -0.771 40.091 40.800 0.103 0.000 1.077 128 D HN 0.210 nan 8.370 nan 0.000 0.432 129 V N -0.618 119.352 119.914 0.093 0.000 3.048 129 V HA 0.931 5.050 4.120 -0.001 0.000 0.303 129 V C 0.212 176.296 176.094 -0.017 0.000 1.214 129 V CA 0.346 62.679 62.300 0.056 0.000 0.984 129 V CB 2.025 33.900 31.823 0.086 0.000 1.054 129 V HN 0.333 nan 8.190 nan 0.000 0.430 130 G N 4.012 112.753 108.800 -0.098 0.000 2.687 130 G HA2 0.617 4.577 3.960 -0.001 0.000 0.291 130 G HA3 0.617 4.577 3.960 -0.001 0.000 0.291 130 G C -2.599 172.103 174.900 -0.329 0.000 1.420 130 G CA -0.262 44.696 45.100 -0.237 0.000 0.796 130 G HN 0.521 nan 8.290 nan 0.000 0.485 131 P HA 0.093 nan 4.420 nan 0.000 0.242 131 P C -0.098 176.844 177.300 -0.596 0.000 1.197 131 P CA 0.725 63.420 63.100 -0.676 0.000 0.765 131 P CB 0.500 31.485 31.700 -1.192 0.000 0.936 132 E N -0.298 119.627 120.200 -0.458 0.000 2.218 132 E HA 0.417 4.766 4.350 -0.001 0.000 0.263 132 E C -1.096 175.418 176.600 -0.144 0.000 0.879 132 E CA -0.861 55.418 56.400 -0.201 0.000 0.762 132 E CB 2.600 32.264 29.700 -0.060 0.000 1.166 132 E HN -0.232 nan 8.360 nan 0.000 0.415 133 V N 2.488 122.341 119.914 -0.101 0.000 2.417 133 V HA 0.242 4.361 4.120 -0.001 0.000 0.291 133 V C -0.001 176.052 176.094 -0.068 0.000 1.024 133 V CA -0.784 61.462 62.300 -0.090 0.000 0.861 133 V CB 1.777 33.549 31.823 -0.085 0.000 0.985 133 V HN 0.645 nan 8.190 nan 0.000 0.436 134 S N 7.394 123.051 115.700 -0.072 0.000 2.531 134 S HA 0.179 4.648 4.470 -0.001 0.000 0.279 134 S C -1.174 173.393 174.600 -0.055 0.000 1.305 134 S CA -0.676 57.491 58.200 -0.055 0.000 1.058 134 S CB 1.182 64.349 63.200 -0.055 0.000 0.899 134 S HN 0.731 nan 8.310 nan 0.000 0.493 135 P HA -0.079 nan 4.420 nan 0.000 0.218 135 P C 1.394 178.674 177.300 -0.033 0.000 1.149 135 P CA 1.390 64.471 63.100 -0.032 0.000 0.817 135 P CB 0.019 31.706 31.700 -0.021 0.000 0.785 136 E N 0.854 121.034 120.200 -0.033 0.000 2.049 136 E HA -0.188 4.161 4.350 -0.001 0.000 0.198 136 E C 2.420 179.000 176.600 -0.034 0.000 1.007 136 E CA 1.933 58.316 56.400 -0.029 0.000 0.809 136 E CB -2.122 27.559 29.700 -0.031 0.000 0.749 136 E HN 0.378 nan 8.360 nan 0.000 0.450 137 G N 0.027 108.791 108.800 -0.059 0.000 2.408 137 G HA2 -0.070 3.889 3.960 -0.001 0.000 0.217 137 G HA3 -0.070 3.889 3.960 -0.001 0.000 0.217 137 G C 1.880 176.748 174.900 -0.054 0.000 1.150 137 G CA 0.957 46.010 45.100 -0.078 0.000 0.776 137 G HN 0.441 nan 8.290 nan 0.000 0.542 138 L N 0.523 121.712 121.223 -0.057 0.000 2.056 138 L HA 0.019 4.359 4.340 -0.001 0.000 0.207 138 L C 3.454 180.307 176.870 -0.029 0.000 1.078 138 L CA 1.517 56.329 54.840 -0.045 0.000 0.749 138 L CB -0.780 41.252 42.059 -0.045 0.000 0.901 138 L HN 0.434 nan 8.230 nan 0.000 0.433 139 E N 0.805 120.992 120.200 -0.021 0.000 2.070 139 E HA -0.308 4.041 4.350 -0.001 0.000 0.197 139 E C 2.458 179.065 176.600 0.010 0.000 1.004 139 E CA 2.270 58.664 56.400 -0.010 0.000 0.805 139 E CB -1.065 28.631 29.700 -0.008 0.000 0.744 139 E HN 0.565 nan 8.360 nan 0.000 0.451 140 R N 0.273 120.794 120.500 0.034 0.000 2.081 140 R HA 0.123 4.463 4.340 -0.001 0.000 0.235 140 R C 2.594 179.000 176.300 0.176 0.000 1.131 140 R CA 1.539 57.700 56.100 0.103 0.000 0.960 140 R CB -1.086 29.275 30.300 0.102 0.000 0.856 140 R HN 0.623 nan 8.270 nan 0.000 0.436 141 I N 0.198 120.822 120.570 0.090 0.000 2.142 141 I HA -0.274 3.895 4.170 -0.001 0.000 0.240 141 I C 2.855 178.791 176.117 -0.301 0.000 1.078 141 I CA 1.546 62.779 61.300 -0.112 0.000 1.343 141 I CB -0.317 37.630 38.000 -0.089 0.000 1.046 141 I HN 0.318 nan 8.210 nan 0.000 0.405 142 R N 0.591 121.003 120.500 -0.146 0.000 2.133 142 R HA -0.187 4.152 4.340 -0.001 0.000 0.247 142 R C 2.296 178.530 176.300 -0.109 0.000 1.151 142 R CA 1.635 57.660 56.100 -0.124 0.000 0.971 142 R CB -0.814 29.448 30.300 -0.065 0.000 0.866 142 R HN 0.508 nan 8.270 nan 0.000 0.447 143 G N -0.017 108.754 108.800 -0.048 0.000 2.448 143 G HA2 -0.242 3.717 3.960 -0.001 0.000 0.218 143 G HA3 -0.242 3.717 3.960 -0.001 0.000 0.218 143 G C 1.188 176.117 174.900 0.047 0.000 1.135 143 G CA 0.684 45.791 45.100 0.011 0.000 0.784 143 G HN 0.558 nan 8.290 nan 0.000 0.543 144 Y N -0.527 119.757 120.300 -0.027 0.000 2.535 144 Y HA 0.532 5.081 4.550 -0.001 0.000 0.266 144 Y C 0.682 176.546 175.900 -0.060 0.000 1.088 144 Y CA -1.075 56.999 58.100 -0.044 0.000 1.285 144 Y CB -0.099 38.329 38.460 -0.054 0.000 1.166 144 Y HN -0.127 nan 8.280 nan 0.000 0.525 145 V N 3.068 122.614 119.914 -0.614 0.000 2.599 145 V HA 0.297 4.416 4.120 -0.001 0.000 0.300 145 V C 1.425 177.475 176.094 -0.072 0.000 1.034 145 V CA 1.200 63.259 62.300 -0.402 0.000 1.115 145 V CB 0.204 31.715 31.823 -0.520 0.000 0.934 145 V HN 0.852 nan 8.190 nan 0.000 0.485 146 G N 3.411 112.290 108.800 0.132 0.000 2.168 146 G HA2 -0.315 3.644 3.960 -0.001 0.000 0.263 146 G HA3 -0.315 3.644 3.960 -0.001 0.000 0.263 146 G C 0.756 175.687 174.900 0.051 0.000 0.977 146 G CA 0.847 46.014 45.100 0.112 0.000 0.659 146 G HN 0.637 nan 8.290 nan 0.000 0.533 147 Q N -1.364 118.466 119.800 0.049 0.000 2.224 147 Q HA 0.308 4.647 4.340 -0.001 0.000 0.203 147 Q C 2.578 178.612 176.000 0.058 0.000 0.970 147 Q CA 1.927 57.759 55.803 0.049 0.000 0.865 147 Q CB -0.350 28.428 28.738 0.068 0.000 0.922 147 Q HN 2.418 nan 8.270 nan 0.000 0.445 148 G N 0.283 109.137 108.800 0.089 0.000 2.131 148 G HA2 -0.274 3.686 3.960 -0.001 0.000 0.223 148 G HA3 -0.274 3.686 3.960 -0.001 0.000 0.223 148 G C 0.121 175.056 174.900 0.059 0.000 0.990 148 G CA 0.112 45.256 45.100 0.073 0.000 0.671 148 G HN 0.388 nan 8.290 nan 0.000 0.521 149 R N 0.492 121.063 120.500 0.118 0.000 2.623 149 R HA 0.364 4.703 4.340 -0.001 0.000 0.271 149 R C 0.656 176.809 176.300 -0.245 0.000 1.043 149 R CA 1.076 57.138 56.100 -0.064 0.000 1.083 149 R CB 0.153 30.474 30.300 0.035 0.000 0.974 149 R HN 0.735 nan 8.270 nan 0.000 0.436 150 N N 0.922 119.236 118.700 -0.644 0.000 2.525 150 N HA 0.508 5.247 4.740 -0.001 0.000 0.270 150 N C -1.480 173.400 175.510 -1.050 0.000 1.321 150 N CA -0.765 51.898 53.050 -0.645 0.000 0.797 150 N CB 1.180 39.498 38.487 -0.282 0.000 1.529 150 N HN 0.194 nan 8.380 nan 0.000 0.491 151 F N -1.167 118.694 119.950 -0.148 0.000 2.599 151 F HA 0.434 4.960 4.527 -0.001 0.000 0.311 151 F C 1.384 177.096 175.800 -0.147 0.000 1.076 151 F CA -0.884 57.045 58.000 -0.119 0.000 0.937 151 F CB 2.323 41.242 39.000 -0.136 0.000 1.282 151 F HN 0.737 nan 8.300 nan 0.000 0.460 152 E N 0.006 120.272 120.200 0.110 0.000 2.158 152 E HA -0.010 4.339 4.350 -0.001 0.000 0.191 152 E C 0.265 176.821 176.600 -0.074 0.000 0.982 152 E CA 1.025 57.430 56.400 0.007 0.000 0.823 152 E CB 0.370 30.095 29.700 0.042 0.000 0.766 152 E HN 0.675 nan 8.360 nan 0.000 0.468 153 T N -3.202 111.307 114.554 -0.074 0.000 2.906 153 T HA 0.331 4.680 4.350 -0.001 0.000 0.295 153 T C -0.517 174.069 174.700 -0.190 0.000 1.075 153 T CA -0.982 61.015 62.100 -0.172 0.000 1.005 153 T CB 0.664 69.382 68.868 -0.249 0.000 1.136 153 T HN 0.150 nan 8.240 nan 0.000 0.498 157 A N 1.781 124.251 122.820 -0.583 0.000 1.883 157 A HA -0.085 4.234 4.320 -0.001 0.000 0.217 157 A C 2.333 179.640 177.584 -0.462 0.000 1.186 157 A CA 2.167 53.543 52.037 -1.101 0.000 0.624 157 A CB -0.881 17.720 19.000 -0.665 0.000 0.822 157 A HN 0.447 nan 8.150 nan 0.000 0.444 158 A N -0.526 122.229 122.820 -0.108 0.000 1.883 158 A HA -0.187 4.132 4.320 -0.001 0.000 0.217 158 A C 2.205 179.718 177.584 -0.119 0.000 1.186 158 A CA 1.634 53.696 52.037 0.042 0.000 0.624 158 A CB -0.477 18.617 19.000 0.157 0.000 0.822 158 A HN 0.409 nan 8.150 nan 0.000 0.444 159 R N -0.381 120.036 120.500 -0.140 0.000 2.120 159 R HA -0.042 4.297 4.340 -0.001 0.000 0.234 159 R C 2.352 178.527 176.300 -0.208 0.000 1.123 159 R CA 1.329 57.321 56.100 -0.181 0.000 0.975 159 R CB -1.178 29.076 30.300 -0.076 0.000 0.866 159 R HN 0.549 nan 8.270 nan 0.000 0.446 160 A N 1.071 123.767 122.820 -0.206 0.000 1.930 160 A HA -0.074 4.245 4.320 -0.001 0.000 0.217 160 A C 2.353 179.897 177.584 -0.067 0.000 1.175 160 A CA 0.964 52.941 52.037 -0.099 0.000 0.627 160 A CB -0.434 18.530 19.000 -0.059 0.000 0.815 160 A HN 0.176 nan 8.150 nan 0.000 0.443 161 L N -1.070 120.101 121.223 -0.088 0.000 2.072 161 L HA -0.198 4.142 4.340 -0.001 0.000 0.205 161 L C 2.862 179.532 176.870 -0.334 0.000 1.079 161 L CA 1.637 56.491 54.840 0.022 0.000 0.752 161 L CB -0.518 41.735 42.059 0.324 0.000 0.906 161 L HN 0.563 nan 8.230 nan 0.000 0.436 162 Q N 0.425 119.718 119.800 -0.846 0.000 2.124 162 Q HA -0.288 4.051 4.340 -0.001 0.000 0.202 162 Q C 2.108 177.802 176.000 -0.510 0.000 0.977 162 Q CA 1.894 56.927 55.803 -1.282 0.000 0.850 162 Q CB -0.001 27.940 28.738 -1.328 0.000 0.901 162 Q HN 0.492 nan 8.270 nan 0.000 0.429 163 E N -0.253 119.765 120.200 -0.302 0.000 2.118 163 E HA -0.192 4.157 4.350 -0.001 0.000 0.195 163 E C 1.769 178.309 176.600 -0.100 0.000 0.992 163 E CA 1.620 57.930 56.400 -0.151 0.000 0.804 163 E CB -0.021 29.629 29.700 -0.084 0.000 0.741 163 E HN 0.443 nan 8.360 nan 0.000 0.458 164 S N -1.350 114.302 115.700 -0.079 0.000 2.492 164 S HA 0.130 4.599 4.470 -0.001 0.000 0.218 164 S C 1.604 176.183 174.600 -0.035 0.000 1.016 164 S CA 0.333 58.513 58.200 -0.034 0.000 0.916 164 S CB 0.650 63.851 63.200 0.003 0.000 0.791 164 S HN 0.071 nan 8.310 nan 0.000 0.513 165 S N 0.477 116.161 115.700 -0.027 0.000 2.629 165 S HA 0.378 4.847 4.470 -0.001 0.000 0.236 165 S C 1.617 176.285 174.600 0.113 0.000 1.010 165 S CA 0.039 58.266 58.200 0.046 0.000 0.981 165 S CB 0.508 63.844 63.200 0.226 0.000 0.919 165 S HN 0.640 nan 8.310 nan 0.000 0.514 166 G N 3.051 111.866 108.800 0.026 0.000 2.479 166 G HA2 -0.246 3.714 3.960 -0.001 0.000 0.220 166 G HA3 -0.246 3.714 3.960 -0.001 0.000 0.220 166 G C 1.163 176.079 174.900 0.026 0.000 1.115 166 G CA 1.276 46.442 45.100 0.109 0.000 0.757 166 G HN 0.636 nan 8.290 nan 0.000 0.560 167 D N 0.654 121.026 120.400 -0.047 0.000 2.224 167 D HA -0.071 4.568 4.640 -0.001 0.000 0.205 167 D C 2.355 178.548 176.300 -0.180 0.000 0.965 167 D CA 0.670 54.618 54.000 -0.087 0.000 0.852 167 D CB -0.649 40.105 40.800 -0.077 0.000 0.947 167 D HN 0.272 nan 8.370 nan 0.000 0.494 168 V N -0.744 118.988 119.914 -0.302 0.000 2.488 168 V HA -0.133 3.986 4.120 -0.001 0.000 0.246 168 V C 0.380 175.959 176.094 -0.859 0.000 1.046 168 V CA 0.958 62.880 62.300 -0.629 0.000 1.053 168 V CB -0.679 30.611 31.823 -0.888 0.000 0.679 168 V HN 0.128 nan 8.190 nan 0.000 0.458 169 Y N 0.175 120.196 120.300 -0.464 0.000 2.511 169 Y HA 0.383 4.933 4.550 -0.001 0.000 0.356 169 Y C -1.789 173.841 175.900 -0.449 0.000 1.002 169 Y CA -2.780 54.792 58.100 -0.879 0.000 1.127 169 Y CB 0.321 37.383 38.460 -2.330 0.000 1.137 169 Y HN 0.162 nan 8.280 nan 0.000 0.652 170 P HA -0.076 nan 4.420 nan 0.000 0.226 170 P C 0.242 177.594 177.300 0.086 0.000 1.153 170 P CA 1.339 64.456 63.100 0.028 0.000 0.777 170 P CB 0.620 32.319 31.700 -0.002 0.000 0.794 171 D N -2.151 118.294 120.400 0.074 0.000 2.369 171 D HA 0.016 4.655 4.640 -0.001 0.000 0.211 171 D C 0.461 176.907 176.300 0.243 0.000 1.077 171 D CA -0.000 54.084 54.000 0.140 0.000 0.842 171 D CB -0.280 40.588 40.800 0.114 0.000 0.947 171 D HN 0.089 nan 8.370 nan 0.000 0.509 172 W N 3.041 124.314 121.300 -0.046 0.000 2.170 172 W HA 0.147 4.807 4.660 -0.000 0.000 0.342 172 W C 0.927 177.435 176.519 -0.018 0.000 1.294 172 W CA -0.978 56.249 57.345 -0.197 0.000 1.246 172 W CB 0.043 29.088 29.460 -0.691 0.000 1.156 172 W HN -0.040 nan 8.180 nan 0.000 0.572 173 D N 0.435 120.918 120.400 0.138 0.000 2.478 173 D HA 0.185 4.824 4.640 -0.001 0.000 0.263 173 D C 0.835 177.259 176.300 0.207 0.000 1.153 173 D CA -0.599 53.495 54.000 0.156 0.000 1.038 173 D CB 0.551 41.384 40.800 0.056 0.000 1.120 173 D HN 0.147 nan 8.370 nan 0.000 0.564 174 I N -0.147 120.550 120.570 0.212 0.000 2.394 174 I HA -0.175 3.995 4.170 -0.001 0.000 0.251 174 I C 2.067 178.268 176.117 0.140 0.000 1.136 174 I CA 2.044 63.495 61.300 0.251 0.000 1.425 174 I CB -0.791 37.306 38.000 0.162 0.000 1.079 174 I HN 0.711 nan 8.210 nan 0.000 0.425 175 T N -2.095 112.472 114.554 0.021 0.000 2.821 175 T HA -0.214 4.135 4.350 -0.001 0.000 0.267 175 T C 1.794 176.396 174.700 -0.164 0.000 1.046 175 T CA 1.483 63.547 62.100 -0.060 0.000 1.139 175 T CB -0.535 68.282 68.868 -0.085 0.000 0.871 175 T HN 0.511 nan 8.240 nan 0.000 0.454 176 Q N -0.089 119.533 119.800 -0.296 0.000 2.079 176 Q HA -0.020 4.320 4.340 -0.001 0.000 0.200 176 Q C 2.079 177.747 176.000 -0.552 0.000 0.974 176 Q CA 1.606 56.995 55.803 -0.690 0.000 0.840 176 Q CB -0.343 27.667 28.738 -1.214 0.000 0.898 176 Q HN 0.701 nan 8.270 nan 0.000 0.430 177 W N 0.866 122.148 121.300 -0.031 0.000 2.342 177 W HA -0.149 4.510 4.660 -0.002 0.000 0.297 177 W C 1.889 178.485 176.519 0.129 0.000 1.213 177 W CA 0.499 57.946 57.345 0.170 0.000 1.251 177 W CB -0.163 29.417 29.460 0.200 0.000 1.136 177 W HN 0.117 nan 8.180 nan 0.000 0.526 178 L N -0.210 121.144 121.223 0.219 0.000 2.056 178 L HA -0.159 4.181 4.340 -0.001 0.000 0.207 178 L C 2.728 179.578 176.870 -0.033 0.000 1.078 178 L CA 1.265 56.159 54.840 0.090 0.000 0.749 178 L CB -0.772 41.294 42.059 0.012 0.000 0.901 178 L HN -0.041 nan 8.230 nan 0.000 0.433 179 R N -0.676 119.769 120.500 -0.091 0.000 2.091 179 R HA -0.258 4.081 4.340 -0.001 0.000 0.238 179 R C 2.471 178.732 176.300 -0.065 0.000 1.136 179 R CA 1.942 57.954 56.100 -0.146 0.000 0.959 179 R CB -0.463 29.700 30.300 -0.229 0.000 0.856 179 R HN 0.266 nan 8.270 nan 0.000 0.437 180 Y N 0.707 120.914 120.300 -0.156 0.000 2.145 180 Y HA -0.173 4.376 4.550 -0.001 0.000 0.286 180 Y C 2.129 178.092 175.900 0.104 0.000 1.145 180 Y CA 1.550 59.637 58.100 -0.022 0.000 1.148 180 Y CB -0.520 38.002 38.460 0.104 0.000 0.981 180 Y HN 0.200 nan 8.280 nan 0.000 0.507 181 A N 0.562 123.526 122.820 0.240 0.000 1.883 181 A HA -0.240 4.080 4.320 -0.001 0.000 0.217 181 A C 2.217 179.882 177.584 0.134 0.000 1.186 181 A CA 2.192 54.366 52.037 0.228 0.000 0.624 181 A CB -0.616 18.604 19.000 0.367 0.000 0.822 181 A HN 0.524 nan 8.150 nan 0.000 0.444 182 K N -0.802 119.526 120.400 -0.120 0.000 2.283 182 K HA -0.059 4.261 4.320 -0.001 0.000 0.202 182 K C 2.128 178.687 176.600 -0.069 0.000 1.048 182 K CA 1.003 57.124 56.287 -0.275 0.000 0.948 182 K CB -0.116 32.064 32.500 -0.534 0.000 0.742 182 K HN 0.425 nan 8.250 nan 0.000 0.458 183 R N 0.781 121.239 120.500 -0.071 0.000 2.148 183 R HA 0.037 4.376 4.340 -0.001 0.000 0.223 183 R C 1.599 177.895 176.300 -0.007 0.000 1.088 183 R CA 0.707 56.775 56.100 -0.054 0.000 0.985 183 R CB -0.267 29.971 30.300 -0.102 0.000 0.880 183 R HN 0.272 nan 8.270 nan 0.000 0.451 187 L N 6.188 127.494 121.223 0.138 0.000 2.407 187 L HA 0.735 5.075 4.340 -0.001 0.000 0.282 187 L C 0.814 177.696 176.870 0.020 0.000 1.110 187 L CA 1.456 56.304 54.840 0.013 0.000 0.863 187 L CB 0.396 42.519 42.059 0.106 0.000 1.207 187 L HN 0.880 nan 8.230 nan 0.000 0.454 188 G N 2.667 111.453 108.800 -0.022 0.000 2.588 188 G HA2 0.391 4.350 3.960 -0.001 0.000 0.278 188 G HA3 0.391 4.350 3.960 -0.001 0.000 0.278 188 G C 0.935 175.827 174.900 -0.013 0.000 1.307 188 G CA 0.090 45.184 45.100 -0.011 0.000 1.016 188 G HN 0.925 nan 8.290 nan 0.000 0.503 189 S N -0.891 114.801 115.700 -0.012 0.000 2.370 189 S HA 0.010 4.479 4.470 -0.001 0.000 0.226 189 S C 2.406 176.996 174.600 -0.016 0.000 1.033 189 S CA 2.472 60.664 58.200 -0.013 0.000 1.011 189 S CB -0.727 62.463 63.200 -0.016 0.000 0.852 189 S HN 1.238 nan 8.310 nan 0.000 0.457 190 S N -0.009 115.677 115.700 -0.022 0.000 2.660 190 S HA 0.438 4.907 4.470 -0.001 0.000 0.223 190 S C 1.699 176.279 174.600 -0.032 0.000 0.963 190 S CA 0.860 59.044 58.200 -0.026 0.000 0.932 190 S CB -0.738 62.444 63.200 -0.030 0.000 0.775 190 S HN 1.863 nan 8.310 nan 0.000 0.531 191 G N 0.656 109.435 108.800 -0.034 0.000 2.148 191 G HA2 -0.194 3.766 3.960 -0.001 0.000 0.254 191 G HA3 -0.194 3.766 3.960 -0.001 0.000 0.254 191 G C 0.117 174.975 174.900 -0.070 0.000 0.981 191 G CA 0.063 45.138 45.100 -0.041 0.000 0.670 191 G HN 0.505 nan 8.290 nan 0.000 0.528 192 R N -0.527 119.922 120.500 -0.085 0.000 2.668 192 R HA 0.673 5.012 4.340 -0.001 0.000 0.279 192 R C 0.249 176.447 176.300 -0.169 0.000 0.976 192 R CA -1.059 54.969 56.100 -0.120 0.000 0.978 192 R CB 1.091 31.324 30.300 -0.111 0.000 1.133 192 R HN 0.233 nan 8.270 nan 0.000 0.484 193 I N 1.590 122.016 120.570 -0.240 0.000 2.325 193 I HA 0.377 4.546 4.170 -0.001 0.000 0.291 193 I C 0.229 176.215 176.117 -0.219 0.000 1.019 193 I CA -0.031 61.052 61.300 -0.362 0.000 1.302 193 I CB 1.410 38.971 38.000 -0.733 0.000 1.401 193 I HN 0.563 nan 8.210 nan 0.000 0.485 194 A N 5.851 128.546 122.820 -0.208 0.000 2.566 194 A HA 0.745 5.064 4.320 -0.001 0.000 0.292 194 A C -0.918 176.537 177.584 -0.215 0.000 1.112 194 A CA -0.588 51.337 52.037 -0.187 0.000 0.707 194 A CB 0.715 19.658 19.000 -0.094 0.000 1.302 194 A HN 0.417 nan 8.150 nan 0.000 0.409 195 F N 0.909 120.848 119.950 -0.018 0.000 2.572 195 F HA 0.151 4.678 4.527 -0.001 0.000 0.370 195 F C 1.032 176.762 175.800 -0.117 0.000 1.103 195 F CA 0.727 58.709 58.000 -0.030 0.000 1.286 195 F CB 0.595 39.562 39.000 -0.054 0.000 1.105 195 F HN 0.555 nan 8.300 nan 0.000 0.583 196 D N 3.668 124.207 120.400 0.232 0.000 2.845 196 D HA 0.118 4.757 4.640 -0.001 0.000 0.235 196 D C -1.172 175.308 176.300 0.299 0.000 1.158 196 D CA 0.180 54.306 54.000 0.211 0.000 0.990 196 D CB -0.778 40.153 40.800 0.218 0.000 1.094 196 D HN 0.374 nan 8.370 nan 0.000 0.486 197 Y N -1.720 118.683 120.300 0.171 0.000 2.656 197 Y HA 0.428 4.977 4.550 -0.001 0.000 0.334 197 Y C -0.307 175.521 175.900 -0.120 0.000 1.179 197 Y CA -1.516 56.595 58.100 0.018 0.000 1.050 197 Y CB 0.390 38.818 38.460 -0.053 0.000 1.308 197 Y HN -0.227 nan 8.280 nan 0.000 0.456 201 I N 2.005 122.539 120.570 -0.061 0.000 2.399 201 I HA -0.269 3.900 4.170 -0.001 0.000 0.254 201 I C 2.258 178.378 176.117 0.005 0.000 1.146 201 I CA 1.719 62.919 61.300 -0.165 0.000 1.412 201 I CB -0.154 37.603 38.000 -0.405 0.000 1.076 201 I HN 0.219 nan 8.210 nan 0.000 0.432 202 A N -0.076 122.763 122.820 0.032 0.000 2.119 202 A HA -0.070 4.249 4.320 -0.001 0.000 0.217 202 A C 0.965 178.569 177.584 0.034 0.000 1.153 202 A CA 0.364 52.407 52.037 0.011 0.000 0.692 202 A CB -0.482 18.524 19.000 0.011 0.000 0.799 202 A HN 0.394 nan 8.150 nan 0.000 0.458 203 E N 0.900 121.155 120.200 0.092 0.000 2.415 203 E HA 0.057 4.406 4.350 -0.001 0.000 0.260 203 E C -1.387 175.270 176.600 0.095 0.000 1.016 203 E CA -1.330 55.097 56.400 0.044 0.000 0.924 203 E CB 0.699 30.450 29.700 0.085 0.000 0.961 203 E HN 0.347 nan 8.360 nan 0.000 0.459 204 P HA -0.156 nan 4.420 nan 0.000 0.217 204 P C 0.306 177.709 177.300 0.172 0.000 1.151 204 P CA 0.839 63.966 63.100 0.046 0.000 0.828 204 P CB 0.143 31.829 31.700 -0.023 0.000 0.788 205 F N -0.249 119.708 119.950 0.012 0.000 2.958 205 F HA -0.334 4.192 4.527 -0.001 0.000 0.240 205 F C 2.121 177.920 175.800 -0.001 0.000 1.487 205 F CA 2.245 60.249 58.000 0.006 0.000 1.873 205 F CB -1.884 37.120 39.000 0.006 0.000 0.531 205 F HN -0.042 nan 8.300 nan 0.000 0.277 206 E N 0.962 121.294 120.200 0.220 0.000 2.268 206 E HA 0.318 4.667 4.350 -0.001 0.000 0.195 206 E C 0.153 176.789 176.600 0.060 0.000 0.995 206 E CA 0.802 57.262 56.400 0.101 0.000 0.836 206 E CB -0.049 29.695 29.700 0.074 0.000 0.763 206 E HN 0.500 nan 8.360 nan 0.000 0.491 207 A N 0.909 123.768 122.820 0.065 0.000 2.574 207 A HA 0.479 4.798 4.320 -0.001 0.000 0.297 207 A C -2.815 174.788 177.584 0.032 0.000 1.062 207 A CA -1.552 50.505 52.037 0.034 0.000 0.686 207 A CB 0.950 19.964 19.000 0.024 0.000 1.285 207 A HN -0.197 nan 8.150 nan 0.000 0.403 208 P HA 0.158 nan 4.420 nan 0.000 0.268 208 P C 0.247 177.544 177.300 -0.004 0.000 1.208 208 P CA -0.030 63.068 63.100 -0.004 0.000 0.777 208 P CB 0.512 32.200 31.700 -0.020 0.000 0.875 209 V N 2.779 122.683 119.914 -0.017 0.000 2.694 209 V HA 0.250 4.370 4.120 -0.001 0.000 0.306 209 V C 1.454 177.517 176.094 -0.052 0.000 1.054 209 V CA 2.016 64.299 62.300 -0.028 0.000 1.161 209 V CB -0.356 31.426 31.823 -0.068 0.000 0.916 209 V HN 0.985 nan 8.190 nan 0.000 0.490 210 G N 4.022 112.804 108.800 -0.029 0.000 2.195 210 G HA2 -0.130 3.829 3.960 -0.001 0.000 0.246 210 G HA3 -0.130 3.829 3.960 -0.001 0.000 0.246 210 G C 0.540 175.431 174.900 -0.015 0.000 0.984 210 G CA 0.146 45.228 45.100 -0.030 0.000 0.633 210 G HN 2.064 nan 8.290 nan 0.000 0.525 211 A N 1.069 123.883 122.820 -0.009 0.000 2.511 211 A HA 0.578 4.897 4.320 -0.001 0.000 0.242 211 A C 1.108 178.691 177.584 -0.002 0.000 1.069 211 A CA 1.384 53.416 52.037 -0.008 0.000 0.763 211 A CB 0.019 19.018 19.000 -0.002 0.000 1.001 211 A HN 1.828 nan 8.150 nan 0.000 0.498 212 T N 1.396 115.945 114.554 -0.008 0.000 2.904 212 T HA 0.540 4.889 4.350 -0.001 0.000 0.290 212 T C -2.267 172.431 174.700 -0.003 0.000 1.018 212 T CA -1.321 60.775 62.100 -0.007 0.000 1.075 212 T CB 0.042 68.898 68.868 -0.021 0.000 0.986 212 T HN 0.485 nan 8.240 nan 0.000 0.523 213 P HA 0.311 nan 4.420 nan 0.000 0.267 213 P C -0.015 177.287 177.300 0.002 0.000 1.200 213 P CA 0.032 63.133 63.100 0.001 0.000 0.772 213 P CB 0.015 31.717 31.700 0.004 0.000 0.855 214 Q N 1.248 121.051 119.800 0.005 0.000 3.247 214 Q HA 0.472 4.812 4.340 -0.001 0.000 0.326 214 Q C -0.357 175.652 176.000 0.014 0.000 1.402 214 Q CA -0.157 55.651 55.803 0.008 0.000 0.994 214 Q CB -0.157 28.586 28.738 0.008 0.000 1.647 214 Q HN 0.392 nan 8.270 nan 0.000 0.523 215 V N -0.028 119.896 119.914 0.017 0.000 3.048 215 V HA 0.412 4.532 4.120 -0.001 0.000 0.303 215 V C -1.244 174.872 176.094 0.035 0.000 1.214 215 V CA -0.727 61.589 62.300 0.027 0.000 0.984 215 V CB 2.517 34.355 31.823 0.025 0.000 1.054 215 V HN 0.839 nan 8.190 nan 0.000 0.430 219 P HA -0.120 nan 4.420 nan 0.000 0.216 219 P C 1.487 178.867 177.300 0.134 0.000 1.150 219 P CA 1.641 64.855 63.100 0.189 0.000 0.837 219 P CB -0.067 31.709 31.700 0.128 0.000 0.786 220 L N -2.604 118.688 121.223 0.115 0.000 2.072 220 L HA -0.122 4.218 4.340 -0.001 0.000 0.205 220 L C 2.376 179.284 176.870 0.064 0.000 1.079 220 L CA 1.166 56.046 54.840 0.066 0.000 0.752 220 L CB -0.905 41.182 42.059 0.047 0.000 0.906 220 L HN -0.055 nan 8.230 nan 0.000 0.436 221 F N 1.232 121.181 119.950 -0.001 0.000 2.102 221 F HA -0.250 4.276 4.527 -0.000 0.000 0.298 221 F C 2.258 178.100 175.800 0.068 0.000 1.105 221 F CA 1.709 59.710 58.000 0.001 0.000 1.239 221 F CB -0.281 38.679 39.000 -0.067 0.000 0.991 221 F HN 0.088 nan 8.300 nan 0.000 0.474 222 D N 0.424 120.852 120.400 0.048 0.000 2.144 222 D HA -0.141 4.499 4.640 -0.001 0.000 0.199 222 D C 2.349 178.569 176.300 -0.133 0.000 0.984 222 D CA 1.336 55.314 54.000 -0.037 0.000 0.834 222 D CB -0.343 40.558 40.800 0.168 0.000 0.955 222 D HN 0.424 nan 8.370 nan 0.000 0.465 223 A N 0.903 123.673 122.820 -0.084 0.000 1.898 223 A HA -0.141 4.178 4.320 -0.001 0.000 0.216 223 A C 2.170 179.666 177.584 -0.146 0.000 1.181 223 A CA 0.816 52.803 52.037 -0.085 0.000 0.620 223 A CB -0.679 18.296 19.000 -0.041 0.000 0.819 223 A HN 0.227 nan 8.150 nan 0.000 0.442 224 L N -0.029 121.074 121.223 -0.199 0.000 2.042 224 L HA -0.094 4.245 4.340 -0.001 0.000 0.210 224 L C 2.544 179.238 176.870 -0.293 0.000 1.076 224 L CA 2.227 56.928 54.840 -0.231 0.000 0.749 224 L CB -0.677 41.250 42.059 -0.221 0.000 0.893 224 L HN 0.333 nan 8.230 nan 0.000 0.432 225 A N -1.611 120.927 122.820 -0.471 0.000 2.216 225 A HA -0.128 4.192 4.320 -0.001 0.000 0.214 225 A C 2.156 179.622 177.584 -0.197 0.000 1.160 225 A CA 1.409 53.204 52.037 -0.404 0.000 0.725 225 A CB -1.240 17.389 19.000 -0.618 0.000 0.784 225 A HN 0.642 nan 8.150 nan 0.000 0.472 226 T N -2.340 112.119 114.554 -0.158 0.000 3.098 226 T HA 0.044 4.393 4.350 -0.001 0.000 0.266 226 T C 0.873 175.520 174.700 -0.089 0.000 1.145 226 T CA 0.216 62.258 62.100 -0.097 0.000 1.092 226 T CB -0.146 68.677 68.868 -0.075 0.000 0.908 226 T HN 0.287 nan 8.240 nan 0.000 0.526 227 R N 1.411 121.845 120.500 -0.110 0.000 2.828 227 R HA 0.520 4.860 4.340 -0.001 0.000 0.264 227 R C -3.092 173.155 176.300 -0.089 0.000 1.022 227 R CA -3.116 52.924 56.100 -0.100 0.000 1.021 227 R CB -0.162 30.063 30.300 -0.125 0.000 1.163 227 R HN 0.078 nan 8.270 nan 0.000 0.494 228 P HA 0.050 nan 4.420 nan 0.000 0.261 228 P C -0.764 176.499 177.300 -0.061 0.000 1.183 228 P CA 0.074 63.142 63.100 -0.053 0.000 0.761 228 P CB 0.370 32.044 31.700 -0.043 0.000 0.785 229 L N 4.783 125.982 121.223 -0.040 0.000 2.464 229 L HA 0.598 4.937 4.340 -0.001 0.000 0.266 229 L C -1.716 175.159 176.870 0.007 0.000 0.965 229 L CA -0.950 53.874 54.840 -0.028 0.000 0.833 229 L CB 2.055 44.090 42.059 -0.040 0.000 1.296 229 L HN 0.121 nan 8.230 nan 0.000 0.405 230 L N 5.580 126.809 121.223 0.009 0.000 2.322 230 L HA 0.805 5.144 4.340 -0.001 0.000 0.281 230 L C -1.347 175.554 176.870 0.052 0.000 1.014 230 L CA -0.347 54.508 54.840 0.027 0.000 0.815 230 L CB 2.000 44.062 42.059 0.004 0.000 1.247 230 L HN 0.380 nan 8.230 nan 0.000 0.421 231 V N 6.384 126.340 119.914 0.070 0.000 2.357 231 V HA 0.444 4.564 4.120 -0.001 0.000 0.284 231 V C -0.014 176.112 176.094 0.053 0.000 1.018 231 V CA -0.519 61.828 62.300 0.078 0.000 0.841 231 V CB 1.337 33.222 31.823 0.103 0.000 0.991 231 V HN 0.637 nan 8.190 nan 0.000 0.437 232 L N 5.424 126.675 121.223 0.046 0.000 2.307 232 L HA 0.695 5.035 4.340 -0.001 0.000 0.282 232 L C 0.138 177.031 176.870 0.039 0.000 1.051 232 L CA -0.357 54.506 54.840 0.038 0.000 0.804 232 L CB 1.381 43.462 42.059 0.036 0.000 1.197 232 L HN 0.590 nan 8.230 nan 0.000 0.431 233 R N 1.309 121.829 120.500 0.033 0.000 2.574 233 R HA 0.512 4.852 4.340 -0.001 0.000 0.288 233 R C -0.460 175.855 176.300 0.025 0.000 1.004 233 R CA -0.632 55.487 56.100 0.031 0.000 0.895 233 R CB 1.947 32.261 30.300 0.024 0.000 1.191 233 R HN 0.757 nan 8.270 nan 0.000 0.444 234 G N 1.781 110.594 108.800 0.022 0.000 2.378 234 G HA2 -0.013 3.946 3.960 -0.001 0.000 0.255 234 G HA3 -0.013 3.946 3.960 -0.001 0.000 0.255 234 G C 0.498 175.395 174.900 -0.005 0.000 1.270 234 G CA -0.304 44.797 45.100 0.002 0.000 0.876 234 G HN 0.935 nan 8.290 nan 0.000 0.521 235 E N 1.064 121.259 120.200 -0.010 0.000 2.147 235 E HA -0.222 4.127 4.350 -0.001 0.000 0.199 235 E C 2.089 178.677 176.600 -0.021 0.000 1.005 235 E CA 1.806 58.200 56.400 -0.011 0.000 0.810 235 E CB 0.128 29.821 29.700 -0.011 0.000 0.736 235 E HN 0.560 nan 8.360 nan 0.000 0.460 236 T N -1.812 112.719 114.554 -0.039 0.000 3.176 236 T HA 0.176 4.526 4.350 -0.001 0.000 0.263 236 T C 0.435 175.107 174.700 -0.047 0.000 1.021 236 T CA -0.027 62.044 62.100 -0.048 0.000 0.905 236 T CB 0.474 69.300 68.868 -0.070 0.000 1.057 236 T HN 0.016 nan 8.240 nan 0.000 0.558 237 S N 2.738 118.423 115.700 -0.026 0.000 2.544 237 S HA 0.035 4.504 4.470 -0.001 0.000 0.290 237 S C 1.078 175.666 174.600 -0.020 0.000 1.276 237 S CA -0.109 58.091 58.200 0.001 0.000 1.075 237 S CB 0.096 63.321 63.200 0.042 0.000 0.849 237 S HN 0.650 nan 8.310 nan 0.000 0.494 238 D N 4.388 124.768 120.400 -0.033 0.000 2.319 238 D HA 0.054 4.694 4.640 -0.001 0.000 0.230 238 D C 1.016 177.255 176.300 -0.101 0.000 1.094 238 D CA 0.177 54.141 54.000 -0.059 0.000 0.856 238 D CB 0.007 40.774 40.800 -0.055 0.000 0.915 238 D HN 0.487 nan 8.370 nan 0.000 0.517 239 I N -0.700 119.793 120.570 -0.128 0.000 3.812 239 I HA 0.186 4.355 4.170 -0.001 0.000 0.292 239 I C -0.047 176.009 176.117 -0.102 0.000 1.206 239 I CA 0.001 61.178 61.300 -0.205 0.000 1.370 239 I CB 0.468 38.141 38.000 -0.545 0.000 1.328 239 I HN 0.025 nan 8.210 nan 0.000 0.453 240 L N 2.121 123.319 121.223 -0.042 0.000 2.316 240 L HA 0.369 4.709 4.340 -0.001 0.000 0.280 240 L C 0.377 177.236 176.870 -0.018 0.000 1.006 240 L CA -0.381 54.443 54.840 -0.027 0.000 0.836 240 L CB 1.238 43.298 42.059 0.003 0.000 1.221 240 L HN 0.138 nan 8.230 nan 0.000 0.418 241 S N 3.676 119.362 115.700 -0.022 0.000 2.592 241 S HA 0.519 4.989 4.470 -0.001 0.000 0.271 241 S C 1.405 176.004 174.600 -0.002 0.000 1.326 241 S CA -0.036 58.157 58.200 -0.010 0.000 1.024 241 S CB 1.381 64.578 63.200 -0.005 0.000 0.921 241 S HN 0.929 nan 8.310 nan 0.000 0.527 242 A N 1.817 124.637 122.820 0.001 0.000 1.940 242 A HA -0.145 4.174 4.320 -0.001 0.000 0.219 242 A C 2.318 179.909 177.584 0.012 0.000 1.176 242 A CA 1.802 53.842 52.037 0.005 0.000 0.631 242 A CB -1.101 17.901 19.000 0.004 0.000 0.814 242 A HN 0.944 nan 8.150 nan 0.000 0.446 243 Q N -1.099 118.709 119.800 0.014 0.000 2.050 243 Q HA -0.135 4.205 4.340 -0.001 0.000 0.202 243 Q C 2.226 178.253 176.000 0.044 0.000 0.980 243 Q CA 2.012 57.828 55.803 0.023 0.000 0.840 243 Q CB -0.395 28.355 28.738 0.020 0.000 0.898 243 Q HN 0.677 nan 8.270 nan 0.000 0.424 244 T N 0.780 115.365 114.554 0.052 0.000 2.746 244 T HA -0.144 4.205 4.350 -0.001 0.000 0.267 244 T C 1.893 176.621 174.700 0.046 0.000 1.039 244 T CA 1.167 63.321 62.100 0.090 0.000 1.142 244 T CB -0.307 68.575 68.868 0.024 0.000 0.866 244 T HN 0.398 nan 8.240 nan 0.000 0.444 245 A N 1.499 124.321 122.820 0.003 0.000 1.908 245 A HA 0.104 4.424 4.320 -0.001 0.000 0.218 245 A C 2.634 180.232 177.584 0.023 0.000 1.181 245 A CA 1.899 53.933 52.037 -0.005 0.000 0.627 245 A CB -1.094 17.908 19.000 0.003 0.000 0.818 245 A HN 0.511 nan 8.150 nan 0.000 0.445 246 A N -0.362 122.476 122.820 0.030 0.000 1.930 246 A HA -0.012 4.307 4.320 -0.001 0.000 0.217 246 A C 1.490 179.099 177.584 0.041 0.000 1.175 246 A CA 1.285 53.342 52.037 0.033 0.000 0.627 246 A CB -0.282 18.731 19.000 0.021 0.000 0.815 246 A HN 0.559 nan 8.150 nan 0.000 0.443 250 S N 0.157 115.919 115.700 0.103 0.000 2.481 250 S HA 0.105 4.575 4.470 -0.001 0.000 0.231 250 S C 0.895 175.547 174.600 0.087 0.000 0.996 250 S CA 0.365 58.607 58.200 0.071 0.000 0.942 250 S CB -0.284 62.937 63.200 0.036 0.000 0.768 250 S HN 0.404 nan 8.310 nan 0.000 0.520 251 R N 3.135 123.724 120.500 0.148 0.000 2.537 251 R HA 0.385 4.724 4.340 -0.001 0.000 0.280 251 R C -2.733 173.617 176.300 0.085 0.000 1.058 251 R CA -2.054 54.127 56.100 0.135 0.000 1.057 251 R CB -0.478 29.948 30.300 0.211 0.000 0.973 251 R HN 0.235 nan 8.270 nan 0.000 0.438 252 P HA 0.042 nan 4.420 nan 0.000 0.264 252 P C 0.561 177.875 177.300 0.023 0.000 1.193 252 P CA 0.710 63.828 63.100 0.030 0.000 0.763 252 P CB 0.661 32.371 31.700 0.016 0.000 0.810 253 G N 1.525 110.338 108.800 0.022 0.000 2.205 253 G HA2 -0.239 3.721 3.960 -0.001 0.000 0.261 253 G HA3 -0.239 3.721 3.960 -0.001 0.000 0.261 253 G C 0.070 174.985 174.900 0.025 0.000 0.980 253 G CA 0.047 45.157 45.100 0.015 0.000 0.632 253 G HN 0.549 nan 8.290 nan 0.000 0.533 254 V N 1.361 121.305 119.914 0.050 0.000 2.455 254 V HA 0.474 4.593 4.120 -0.001 0.000 0.273 254 V C 0.540 176.675 176.094 0.070 0.000 1.045 254 V CA 0.049 62.394 62.300 0.075 0.000 0.976 254 V CB 1.541 33.457 31.823 0.155 0.000 0.993 254 V HN 0.459 nan 8.190 nan 0.000 0.475 255 E N 4.222 124.456 120.200 0.055 0.000 2.197 255 E HA 0.517 4.867 4.350 -0.001 0.000 0.281 255 E C -1.210 175.423 176.600 0.055 0.000 0.995 255 E CA -0.808 55.619 56.400 0.046 0.000 0.808 255 E CB 1.584 31.301 29.700 0.030 0.000 1.093 255 E HN 0.552 nan 8.360 nan 0.000 0.394 256 L N 5.372 126.625 121.223 0.051 0.000 2.307 256 L HA 0.461 4.800 4.340 -0.001 0.000 0.284 256 L C -1.569 175.322 176.870 0.034 0.000 1.023 256 L CA -0.685 54.183 54.840 0.047 0.000 0.810 256 L CB 1.717 43.804 42.059 0.047 0.000 1.231 256 L HN 0.401 nan 8.230 nan 0.000 0.423 257 V N 3.955 123.888 119.914 0.032 0.000 2.444 257 V HA 0.511 4.631 4.120 -0.001 0.000 0.294 257 V C -0.090 176.019 176.094 0.025 0.000 1.022 257 V CA -0.488 61.827 62.300 0.026 0.000 0.850 257 V CB 1.810 33.647 31.823 0.023 0.000 0.992 257 V HN 0.846 nan 8.190 nan 0.000 0.426 258 T N 6.401 120.968 114.554 0.022 0.000 2.767 258 T HA 0.489 4.838 4.350 -0.001 0.000 0.284 258 T C -0.374 174.338 174.700 0.019 0.000 0.973 258 T CA -0.441 61.671 62.100 0.019 0.000 0.996 258 T CB 0.893 69.770 68.868 0.015 0.000 0.927 258 T HN 0.202 nan 8.240 nan 0.000 0.456 259 L N 5.823 127.059 121.223 0.021 0.000 2.260 259 L HA 0.359 4.698 4.340 -0.001 0.000 0.289 259 L C -2.153 174.729 176.870 0.020 0.000 1.057 259 L CA -2.557 52.299 54.840 0.026 0.000 0.811 259 L CB 0.351 42.434 42.059 0.039 0.000 1.184 259 L HN 0.341 nan 8.230 nan 0.000 0.429 260 P HA 0.140 nan 4.420 nan 0.000 0.268 260 P C 0.108 177.415 177.300 0.012 0.000 1.205 260 P CA -0.114 62.994 63.100 0.013 0.000 0.771 260 P CB 0.411 32.121 31.700 0.016 0.000 0.858 261 R N -0.117 120.380 120.500 -0.004 0.000 3.875 261 R HA -0.185 4.155 4.340 -0.001 0.000 0.321 261 R C 0.354 176.627 176.300 -0.045 0.000 1.196 261 R CA 0.880 56.969 56.100 -0.018 0.000 0.868 261 R CB -2.438 27.863 30.300 0.001 0.000 1.333 261 R HN 0.619 nan 8.270 nan 0.000 0.522 262 I N -4.730 115.809 120.570 -0.052 0.000 2.969 262 I HA 0.819 4.988 4.170 -0.001 0.000 0.307 262 I C 0.513 176.542 176.117 -0.148 0.000 1.149 262 I CA -0.862 60.368 61.300 -0.118 0.000 1.008 262 I CB 2.378 40.381 38.000 0.006 0.000 1.232 262 I HN -0.028 nan 8.210 nan 0.000 0.435 263 G N 1.379 110.007 108.800 -0.286 0.000 3.019 263 G HA2 0.259 4.218 3.960 -0.001 0.000 0.152 263 G HA3 0.259 4.218 3.960 -0.001 0.000 0.152 263 G C -1.160 173.654 174.900 -0.143 0.000 1.320 263 G CA -0.495 44.485 45.100 -0.201 0.000 1.013 263 G HN 0.844 nan 8.290 nan 0.000 0.593 264 H N 0.151 119.109 119.070 -0.187 0.000 2.864 264 H HA 0.625 5.180 4.556 -0.001 0.000 0.281 264 H C 0.118 175.400 175.328 -0.077 0.000 1.093 264 H CA 0.318 56.310 56.048 -0.093 0.000 1.453 264 H CB 0.352 30.082 29.762 -0.054 0.000 1.462 264 H HN 0.547 nan 8.280 nan 0.000 0.480 265 A N 5.823 128.451 122.820 -0.321 0.000 2.384 265 A HA 0.552 4.871 4.320 -0.001 0.000 0.312 265 A C -2.651 174.954 177.584 0.035 0.000 1.113 265 A CA -2.149 49.729 52.037 -0.265 0.000 0.779 265 A CB 0.836 19.569 19.000 -0.445 0.000 1.307 265 A HN 0.638 nan 8.150 nan 0.000 0.436 266 P HA 0.002 nan 4.420 nan 0.000 0.264 266 P C 1.057 178.413 177.300 0.093 0.000 1.179 266 P CA 0.880 64.044 63.100 0.107 0.000 0.763 266 P CB 0.495 32.230 31.700 0.059 0.000 0.806 267 T N 0.126 114.743 114.554 0.106 0.000 3.055 267 T HA -0.012 4.337 4.350 -0.001 0.000 0.265 267 T C 1.150 175.838 174.700 -0.021 0.000 1.111 267 T CA 0.358 62.479 62.100 0.036 0.000 1.118 267 T CB -0.739 68.129 68.868 -0.001 0.000 0.909 267 T HN 0.395 nan 8.240 nan 0.000 0.501 268 L N -0.560 120.668 121.223 0.008 0.000 5.044 268 L HA -0.185 4.154 4.340 -0.001 0.000 0.412 268 L C 0.240 177.104 176.870 -0.010 0.000 0.971 268 L CA 0.965 55.811 54.840 0.011 0.000 1.411 268 L CB -1.968 40.115 42.059 0.040 0.000 1.884 268 L HN 0.289 nan 8.230 nan 0.000 0.631 269 D N 0.351 120.730 120.400 -0.035 0.000 2.350 269 D HA 0.088 4.727 4.640 -0.001 0.000 0.213 269 D C 0.722 176.991 176.300 -0.053 0.000 1.031 269 D CA 0.319 54.282 54.000 -0.061 0.000 0.861 269 D CB 0.172 40.903 40.800 -0.115 0.000 0.926 269 D HN 0.438 nan 8.370 nan 0.000 0.520 270 E N 1.340 121.526 120.200 -0.023 0.000 2.414 270 E HA 0.034 4.383 4.350 -0.001 0.000 0.263 270 E C -1.557 175.039 176.600 -0.008 0.000 1.000 270 E CA -0.981 55.415 56.400 -0.007 0.000 0.914 270 E CB 0.514 30.230 29.700 0.026 0.000 0.948 270 E HN -0.033 nan 8.360 nan 0.000 0.444 271 P HA -0.222 nan 4.420 nan 0.000 0.216 271 P C 0.534 177.834 177.300 0.001 0.000 1.153 271 P CA 1.376 64.472 63.100 -0.007 0.000 0.858 271 P CB 0.248 31.945 31.700 -0.006 0.000 0.789 272 E N -0.885 119.319 120.200 0.007 0.000 2.110 272 E HA -0.109 4.241 4.350 -0.001 0.000 0.193 272 E C 2.061 178.667 176.600 0.011 0.000 0.988 272 E CA 1.210 57.617 56.400 0.011 0.000 0.804 272 E CB -0.380 29.329 29.700 0.015 0.000 0.745 272 E HN 0.210 nan 8.360 nan 0.000 0.458 273 S N 0.641 116.348 115.700 0.012 0.000 2.355 273 S HA -0.108 4.361 4.470 -0.001 0.000 0.222 273 S C 2.025 176.626 174.600 0.003 0.000 1.031 273 S CA 0.749 58.956 58.200 0.011 0.000 0.993 273 S CB -0.143 63.067 63.200 0.017 0.000 0.859 273 S HN 0.182 nan 8.310 nan 0.000 0.453 274 I N 1.925 122.495 120.570 -0.001 0.000 2.127 274 I HA -0.247 3.922 4.170 -0.001 0.000 0.241 274 I C 2.736 178.851 176.117 -0.004 0.000 1.075 274 I CA 1.270 62.566 61.300 -0.006 0.000 1.334 274 I CB -0.538 37.458 38.000 -0.007 0.000 1.040 274 I HN 0.264 nan 8.210 nan 0.000 0.405 275 A N 0.661 123.482 122.820 0.001 0.000 1.908 275 A HA -0.186 4.133 4.320 -0.001 0.000 0.218 275 A C 2.537 180.123 177.584 0.003 0.000 1.181 275 A CA 1.968 54.009 52.037 0.005 0.000 0.627 275 A CB -0.913 18.091 19.000 0.008 0.000 0.818 275 A HN 0.454 nan 8.150 nan 0.000 0.445 276 A N -0.016 122.805 122.820 0.002 0.000 1.877 276 A HA -0.110 4.210 4.320 -0.001 0.000 0.216 276 A C 2.121 179.697 177.584 -0.014 0.000 1.186 276 A CA 1.580 53.617 52.037 0.000 0.000 0.620 276 A CB -0.644 18.359 19.000 0.006 0.000 0.822 276 A HN 0.497 nan 8.150 nan 0.000 0.443 277 I N -0.232 120.323 120.570 -0.025 0.000 2.208 277 I HA -0.227 3.942 4.170 -0.001 0.000 0.245 277 I C 2.670 178.746 176.117 -0.068 0.000 1.097 277 I CA 1.119 62.384 61.300 -0.059 0.000 1.363 277 I CB -0.563 37.396 38.000 -0.068 0.000 1.051 277 I HN 0.413 nan 8.210 nan 0.000 0.413 278 G N 0.622 109.404 108.800 -0.029 0.000 2.418 278 G HA2 -0.224 3.735 3.960 -0.001 0.000 0.217 278 G HA3 -0.224 3.735 3.960 -0.001 0.000 0.217 278 G C 1.799 176.708 174.900 0.016 0.000 1.158 278 G CA 0.428 45.530 45.100 0.004 0.000 0.771 278 G HN 0.297 nan 8.290 nan 0.000 0.545 279 R N -0.389 120.116 120.500 0.008 0.000 2.096 279 R HA 0.058 4.397 4.340 -0.001 0.000 0.235 279 R C 2.425 178.727 176.300 0.004 0.000 1.127 279 R CA 0.840 56.948 56.100 0.013 0.000 0.968 279 R CB -0.510 29.796 30.300 0.010 0.000 0.861 279 R HN 0.317 nan 8.270 nan 0.000 0.440 280 L N 1.276 122.487 121.223 -0.021 0.000 2.056 280 L HA -0.125 4.215 4.340 -0.001 0.000 0.207 280 L C 1.905 178.743 176.870 -0.053 0.000 1.078 280 L CA 1.715 56.530 54.840 -0.041 0.000 0.749 280 L CB -0.586 41.436 42.059 -0.062 0.000 0.901 280 L HN 0.249 nan 8.230 nan 0.000 0.433 281 L N -0.061 121.113 121.223 -0.081 0.000 2.201 281 L HA -0.183 4.156 4.340 -0.001 0.000 0.212 281 L C 2.421 179.377 176.870 0.143 0.000 1.105 281 L CA 0.904 55.690 54.840 -0.091 0.000 0.775 281 L CB -0.359 41.564 42.059 -0.227 0.000 0.913 281 L HN 0.327 nan 8.230 nan 0.000 0.440 282 E N 0.077 120.345 120.200 0.113 0.000 2.338 282 E HA -0.169 4.180 4.350 -0.001 0.000 0.197 282 E C 1.819 178.471 176.600 0.086 0.000 1.007 282 E CA 0.563 57.033 56.400 0.117 0.000 0.849 282 E CB 0.051 29.796 29.700 0.075 0.000 0.774 282 E HN 0.471 nan 8.360 nan 0.000 0.506 283 R N 0.354 120.889 120.500 0.058 0.000 2.317 283 R HA 0.112 4.451 4.340 -0.001 0.000 0.208 283 R C 0.613 176.938 176.300 0.041 0.000 0.914 283 R CA -0.238 55.882 56.100 0.034 0.000 1.060 283 R CB 0.486 30.791 30.300 0.009 0.000 1.015 283 R HN -0.075 nan 8.270 nan 0.000 0.498 284 V N 0.000 119.965 119.914 0.084 0.000 2.409 284 V HA 0.000 4.119 4.120 -0.001 0.000 0.244 284 V CA 0.000 62.362 62.300 0.104 0.000 1.235 284 V CB 0.000 31.965 31.823 0.237 0.000 1.184 284 V HN 0.000 nan 8.190 nan 0.000 0.556