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 2fgw_1_L DATA FIRST_RESID 1 DATA SEQUENCE DIQMTQSPSS LSASVGDRVT ITcRASQDIN NYLNWYQQKP GKAPKLLIYY DATA SEQUENCE TSTLHSGVPS RFSGSGSGTD YTLTISSLQP EDFATYYcQQ GNTLPPTFGQ DATA SEQUENCE GTKVEIKRTV AAPSVFIFPP SDEQLKSGTA SVVcLLNNFY PREAKVQWKV DATA SEQUENCE DNALQSGNSQ ESVTEQDSKD STYSLSSTLT LSKADYEKHK VYAcEVTHQG DATA SEQUENCE LSSPVTKSFN RGEC 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 1 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.299 176.300 -0.002 0.000 2.045 1 D CA 0.000 53.993 54.000 -0.011 0.000 0.868 1 D CB 0.000 40.796 40.800 -0.006 0.000 0.688 2 I N 1.611 122.177 120.570 -0.006 0.000 2.359 2 I HA 0.227 4.397 4.170 -0.000 0.000 0.294 2 I C 0.839 176.960 176.117 0.006 0.000 0.987 2 I CA -0.291 61.011 61.300 0.003 0.000 1.225 2 I CB 1.640 39.639 38.000 -0.002 0.000 1.366 2 I HN -0.056 nan 8.210 nan 0.000 0.466 3 Q N 5.526 125.337 119.800 0.018 0.000 2.314 3 Q HA 0.397 4.737 4.340 -0.000 0.000 0.258 3 Q C -0.798 175.220 176.000 0.029 0.000 0.954 3 Q CA -0.301 55.518 55.803 0.027 0.000 0.890 3 Q CB 1.092 29.851 28.738 0.034 0.000 1.210 3 Q HN 0.401 nan 8.270 nan 0.000 0.410 4 M N 1.820 121.441 119.600 0.034 0.000 2.268 4 M HA 0.372 4.851 4.480 -0.000 0.000 0.344 4 M C -0.505 175.831 176.300 0.060 0.000 1.106 4 M CA -0.224 55.094 55.300 0.031 0.000 1.010 4 M CB 1.599 34.205 32.600 0.010 0.000 1.649 4 M HN 0.458 nan 8.290 nan 0.000 0.443 5 T N 3.346 117.941 114.554 0.069 0.000 2.881 5 T HA 0.530 4.880 4.350 -0.000 0.000 0.290 5 T C -0.576 174.186 174.700 0.103 0.000 1.000 5 T CA -0.605 61.545 62.100 0.083 0.000 0.978 5 T CB 1.916 70.827 68.868 0.072 0.000 0.997 5 T HN 0.529 nan 8.240 nan 0.000 0.443 6 Q N 1.216 121.086 119.800 0.116 0.000 2.309 6 Q HA 0.749 5.089 4.340 -0.000 0.000 0.264 6 Q C -0.826 175.244 176.000 0.116 0.000 1.008 6 Q CA -0.704 55.187 55.803 0.146 0.000 0.853 6 Q CB 2.175 31.017 28.738 0.174 0.000 1.314 6 Q HN 0.504 nan 8.270 nan 0.000 0.448 7 S N 2.118 117.892 115.700 0.123 0.000 2.614 7 S HA 0.594 5.064 4.470 -0.000 0.000 0.288 7 S C -2.537 172.113 174.600 0.084 0.000 1.137 7 S CA -1.278 56.976 58.200 0.091 0.000 0.992 7 S CB 1.217 64.463 63.200 0.077 0.000 1.026 7 S HN 0.417 nan 8.310 nan 0.000 0.486 8 P HA 0.417 nan 4.420 nan 0.000 0.306 8 P C -0.384 176.958 177.300 0.070 0.000 1.309 8 P CA -0.542 62.594 63.100 0.061 0.000 0.759 8 P CB 0.769 32.499 31.700 0.049 0.000 1.314 9 S N -2.950 112.788 115.700 0.063 0.000 2.843 9 S HA 0.438 4.907 4.470 -0.000 0.000 0.249 9 S C -0.001 174.636 174.600 0.061 0.000 1.047 9 S CA -0.360 57.877 58.200 0.062 0.000 1.042 9 S CB -0.604 62.631 63.200 0.059 0.000 0.936 9 S HN 0.473 nan 8.310 nan 0.000 0.531 10 S N 0.366 116.106 115.700 0.066 0.000 2.542 10 S HA 0.740 5.210 4.470 -0.000 0.000 0.276 10 S C -1.948 172.698 174.600 0.077 0.000 1.148 10 S CA -0.604 57.643 58.200 0.078 0.000 0.886 10 S CB 1.670 64.917 63.200 0.078 0.000 1.109 10 S HN 0.626 nan 8.310 nan 0.000 0.458 11 L N 2.516 123.794 121.223 0.092 0.000 2.506 11 L HA 0.823 5.163 4.340 -0.000 0.000 0.257 11 L C -1.218 175.711 176.870 0.099 0.000 0.964 11 L CA 0.008 54.895 54.840 0.079 0.000 0.836 11 L CB 2.283 44.380 42.059 0.064 0.000 1.384 11 L HN 0.629 nan 8.230 nan 0.000 0.410 12 S N 2.262 118.012 115.700 0.085 0.000 2.557 12 S HA 0.963 5.433 4.470 -0.000 0.000 0.291 12 S C -1.243 173.397 174.600 0.067 0.000 1.116 12 S CA -0.257 58.003 58.200 0.099 0.000 0.992 12 S CB 1.858 65.126 63.200 0.114 0.000 1.028 12 S HN 0.868 nan 8.310 nan 0.000 0.484 13 A N 2.100 124.955 122.820 0.058 0.000 2.488 13 A HA 0.728 5.048 4.320 -0.000 0.000 0.295 13 A C -0.327 177.262 177.584 0.009 0.000 1.045 13 A CA -0.684 51.368 52.037 0.024 0.000 0.703 13 A CB 1.195 20.197 19.000 0.002 0.000 1.271 13 A HN 0.599 nan 8.150 nan 0.000 0.400 14 S N 0.696 116.392 115.700 -0.007 0.000 2.568 14 S HA 0.330 4.800 4.470 -0.000 0.000 0.282 14 S C 0.782 175.360 174.600 -0.036 0.000 1.338 14 S CA -0.101 58.081 58.200 -0.030 0.000 1.045 14 S CB 0.541 63.724 63.200 -0.030 0.000 0.873 14 S HN 1.491 nan 8.310 nan 0.000 0.516 15 V N 1.395 121.280 119.914 -0.048 0.000 2.584 15 V HA 0.446 4.566 4.120 -0.000 0.000 0.303 15 V C 1.457 177.523 176.094 -0.047 0.000 1.035 15 V CA 0.352 62.624 62.300 -0.047 0.000 1.172 15 V CB -0.908 30.883 31.823 -0.054 0.000 0.896 15 V HN 1.272 nan 8.190 nan 0.000 0.486 16 G N 2.604 111.372 108.800 -0.053 0.000 2.213 16 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.226 16 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.226 16 G C -0.067 174.799 174.900 -0.058 0.000 0.992 16 G CA 0.133 45.200 45.100 -0.054 0.000 0.632 16 G HN 0.788 nan 8.290 nan 0.000 0.511 17 D N 0.584 120.951 120.400 -0.056 0.000 2.371 17 D HA 0.553 5.193 4.640 -0.000 0.000 0.242 17 D C 1.176 177.430 176.300 -0.078 0.000 1.218 17 D CA -0.048 53.919 54.000 -0.056 0.000 0.945 17 D CB 0.404 41.178 40.800 -0.044 0.000 1.137 17 D HN 0.406 nan 8.370 nan 0.000 0.464 18 R N -0.314 120.140 120.500 -0.077 0.000 2.528 18 R HA 0.632 4.972 4.340 -0.000 0.000 0.271 18 R C -0.683 175.555 176.300 -0.103 0.000 1.056 18 R CA -0.780 55.260 56.100 -0.101 0.000 1.117 18 R CB 1.030 31.276 30.300 -0.089 0.000 1.085 18 R HN 0.164 nan 8.270 nan 0.000 0.530 19 V N -0.792 119.040 119.914 -0.136 0.000 3.007 19 V HA 0.551 4.670 4.120 -0.000 0.000 0.311 19 V C -0.513 175.488 176.094 -0.156 0.000 1.120 19 V CA -0.888 61.333 62.300 -0.132 0.000 0.980 19 V CB 2.278 34.010 31.823 -0.152 0.000 1.033 19 V HN 0.719 nan 8.190 nan 0.000 0.429 20 T N 3.464 117.942 114.554 -0.127 0.000 3.066 20 T HA 0.641 4.991 4.350 -0.000 0.000 0.318 20 T C -0.819 173.825 174.700 -0.092 0.000 0.979 20 T CA -0.059 61.968 62.100 -0.122 0.000 1.025 20 T CB 0.725 69.547 68.868 -0.076 0.000 1.002 20 T HN 0.491 nan 8.240 nan 0.000 0.453 21 I N 3.411 123.904 120.570 -0.129 0.000 2.437 21 I HA 0.567 4.736 4.170 -0.000 0.000 0.298 21 I C 0.967 177.129 176.117 0.076 0.000 0.984 21 I CA -0.359 60.929 61.300 -0.020 0.000 1.214 21 I CB 1.888 39.877 38.000 -0.018 0.000 1.365 21 I HN 0.590 nan 8.210 nan 0.000 0.469 22 T N 2.200 116.856 114.554 0.170 0.000 2.940 22 T HA 0.736 5.086 4.350 -0.000 0.000 0.288 22 T C -0.834 174.069 174.700 0.339 0.000 1.045 22 T CA -0.775 61.469 62.100 0.240 0.000 1.018 22 T CB 1.752 70.702 68.868 0.137 0.000 1.151 22 T HN 0.825 nan 8.240 nan 0.000 0.529 23 c N 3.228 122.044 118.600 0.360 0.000 2.752 23 c HA 0.810 5.380 4.570 -0.000 0.000 0.360 23 c C -1.190 173.042 174.090 0.237 0.000 1.081 23 c CA -0.643 55.840 56.329 0.256 0.000 1.272 23 c CB 0.338 42.934 42.510 0.143 0.000 1.754 23 c HN 1.312 nan 8.230 nan 0.000 0.483 24 R N 4.819 125.414 120.500 0.159 0.000 2.502 24 R HA 0.767 5.107 4.340 -0.000 0.000 0.298 24 R C -0.565 175.799 176.300 0.107 0.000 1.018 24 R CA -0.320 55.870 56.100 0.150 0.000 0.899 24 R CB 1.351 31.717 30.300 0.110 0.000 1.181 24 R HN 0.907 nan 8.270 nan 0.000 0.444 25 A N 1.990 124.886 122.820 0.126 0.000 2.340 25 A HA 0.265 4.585 4.320 -0.000 0.000 0.268 25 A C 1.169 178.797 177.584 0.073 0.000 1.100 25 A CA -0.292 51.796 52.037 0.085 0.000 0.803 25 A CB 0.893 19.951 19.000 0.097 0.000 1.043 25 A HN 0.952 nan 8.150 nan 0.000 0.488 26 S N 0.957 116.687 115.700 0.051 0.000 2.555 26 S HA 0.061 4.531 4.470 -0.000 0.000 0.230 26 S C 0.529 175.154 174.600 0.042 0.000 0.978 26 S CA 0.840 59.065 58.200 0.042 0.000 0.934 26 S CB -0.240 62.979 63.200 0.032 0.000 0.766 26 S HN 0.741 nan 8.310 nan 0.000 0.533 27 Q N 0.053 119.885 119.800 0.052 0.000 2.482 27 Q HA 0.319 4.659 4.340 -0.000 0.000 0.286 27 Q C -2.066 173.980 176.000 0.077 0.000 1.007 27 Q CA -0.850 54.985 55.803 0.054 0.000 0.801 27 Q CB 1.580 30.344 28.738 0.044 0.000 1.455 27 Q HN 0.225 nan 8.270 nan 0.000 0.398 28 D N 1.156 121.598 120.400 0.070 0.000 2.363 28 D HA 0.062 4.702 4.640 -0.000 0.000 0.263 28 D C -0.005 176.357 176.300 0.104 0.000 1.258 28 D CA 0.387 54.439 54.000 0.086 0.000 0.907 28 D CB 0.544 41.380 40.800 0.059 0.000 1.107 28 D HN 0.411 nan 8.370 nan 0.000 0.495 29 I N 3.219 123.874 120.570 0.142 0.000 3.883 29 I HA 0.081 4.251 4.170 -0.000 0.000 0.326 29 I C 0.642 176.856 176.117 0.163 0.000 1.283 29 I CA 0.105 61.493 61.300 0.147 0.000 1.161 29 I CB -0.377 37.682 38.000 0.099 0.000 1.012 29 I HN 0.564 nan 8.210 nan 0.000 0.421 30 N N 1.723 120.492 118.700 0.116 0.000 2.708 30 N HA -0.310 4.429 4.740 -0.000 0.000 0.251 30 N C 0.146 175.518 175.510 -0.231 0.000 1.123 30 N CA 0.988 54.028 53.050 -0.017 0.000 0.739 30 N CB -1.268 37.223 38.487 0.006 0.000 1.113 30 N HN 0.444 nan 8.380 nan 0.000 0.561 31 N N -2.683 115.960 118.700 -0.095 0.000 2.979 31 N HA -0.196 4.544 4.740 -0.000 0.000 0.234 31 N C -1.114 174.189 175.510 -0.345 0.000 0.938 31 N CA 0.905 53.810 53.050 -0.241 0.000 0.961 31 N CB -1.420 36.714 38.487 -0.588 0.000 1.089 31 N HN 0.411 nan 8.380 nan 0.000 0.576 32 Y N 0.783 121.089 120.300 0.010 0.000 2.570 32 Y HA 0.452 5.002 4.550 -0.000 0.000 0.336 32 Y C 0.150 175.956 175.900 -0.156 0.000 1.284 32 Y CA -0.252 57.891 58.100 0.072 0.000 1.761 32 Y CB 0.023 38.528 38.460 0.075 0.000 1.724 32 Y HN 0.134 nan 8.280 nan 0.000 0.455 33 L N 3.390 124.542 121.223 -0.118 0.000 2.372 33 L HA 0.471 4.811 4.340 -0.000 0.000 0.274 33 L C -1.088 175.671 176.870 -0.184 0.000 0.988 33 L CA -0.367 54.259 54.840 -0.356 0.000 0.833 33 L CB 1.061 42.623 42.059 -0.828 0.000 1.236 33 L HN 0.434 nan 8.230 nan 0.000 0.410 34 N N 2.840 121.424 118.700 -0.192 0.000 2.335 34 N HA 0.616 5.356 4.740 -0.000 0.000 0.304 34 N C -1.801 173.517 175.510 -0.320 0.000 1.135 34 N CA -0.683 52.291 53.050 -0.125 0.000 0.817 34 N CB 1.193 39.643 38.487 -0.062 0.000 1.294 34 N HN 0.340 nan 8.380 nan 0.000 0.497 35 W N 1.053 122.254 121.300 -0.165 0.000 2.471 35 W HA 0.414 5.074 4.660 -0.000 0.000 0.318 35 W C -0.893 175.437 176.519 -0.315 0.000 1.034 35 W CA -0.501 56.795 57.345 -0.082 0.000 1.224 35 W CB 0.708 30.184 29.460 0.028 0.000 1.335 35 W HN 0.429 nan 8.180 nan 0.000 0.452 36 Y N 1.512 122.043 120.300 0.384 0.000 2.403 36 Y HA 0.394 4.944 4.550 -0.000 0.000 0.323 36 Y C 0.322 176.346 175.900 0.207 0.000 1.226 36 Y CA -0.865 57.389 58.100 0.257 0.000 1.235 36 Y CB 1.418 40.024 38.460 0.244 0.000 1.248 36 Y HN 0.277 nan 8.280 nan 0.000 0.489 37 Q N 2.337 122.200 119.800 0.106 0.000 2.321 37 Q HA 0.421 4.761 4.340 -0.000 0.000 0.270 37 Q C -1.798 174.132 176.000 -0.118 0.000 1.032 37 Q CA -1.094 54.591 55.803 -0.197 0.000 0.784 37 Q CB 1.900 30.462 28.738 -0.293 0.000 1.264 37 Q HN 0.749 nan 8.270 nan 0.000 0.448 38 Q N 3.647 123.345 119.800 -0.169 0.000 2.269 38 Q HA 0.400 4.740 4.340 -0.000 0.000 0.263 38 Q C -1.552 174.355 176.000 -0.156 0.000 0.983 38 Q CA -0.812 54.946 55.803 -0.076 0.000 0.777 38 Q CB 1.539 30.315 28.738 0.064 0.000 1.273 38 Q HN 0.295 nan 8.270 nan 0.000 0.440 39 K N 3.947 124.265 120.400 -0.136 0.000 2.202 39 K HA 0.325 4.645 4.320 -0.000 0.000 0.264 39 K C -2.343 174.189 176.600 -0.112 0.000 1.010 39 K CA -1.879 54.315 56.287 -0.156 0.000 0.940 39 K CB 0.508 32.961 32.500 -0.077 0.000 0.983 39 K HN 0.576 nan 8.250 nan 0.000 0.475 40 P HA 0.027 nan 4.420 nan 0.000 0.264 40 P C 0.007 177.306 177.300 -0.002 0.000 1.229 40 P CA 0.405 63.481 63.100 -0.040 0.000 0.780 40 P CB 0.146 31.857 31.700 0.020 0.000 0.808 41 G N 1.937 110.732 108.800 -0.009 0.000 2.401 41 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.283 41 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.283 41 G C -0.303 174.589 174.900 -0.012 0.000 1.117 41 G CA -0.354 44.743 45.100 -0.006 0.000 1.051 41 G HN 0.545 nan 8.290 nan 0.000 0.510 42 K N -1.063 119.323 120.400 -0.024 0.000 2.533 42 K HA 0.784 5.104 4.320 -0.000 0.000 0.284 42 K C 0.265 176.843 176.600 -0.037 0.000 1.025 42 K CA -0.408 55.864 56.287 -0.024 0.000 0.900 42 K CB 1.668 34.156 32.500 -0.019 0.000 1.519 42 K HN 0.843 nan 8.250 nan 0.000 0.432 43 A N 1.483 124.284 122.820 -0.033 0.000 2.304 43 A HA 0.528 4.848 4.320 -0.000 0.000 0.271 43 A C -2.399 175.166 177.584 -0.032 0.000 1.091 43 A CA -1.054 50.953 52.037 -0.049 0.000 0.812 43 A CB -0.331 18.645 19.000 -0.041 0.000 1.056 43 A HN 0.332 nan 8.150 nan 0.000 0.489 44 P HA 0.234 nan 4.420 nan 0.000 0.269 44 P C -0.601 176.764 177.300 0.107 0.000 1.215 44 P CA -0.070 63.055 63.100 0.042 0.000 0.780 44 P CB 0.490 32.195 31.700 0.008 0.000 0.898 45 K N 2.104 122.577 120.400 0.120 0.000 2.259 45 K HA 0.445 4.765 4.320 -0.000 0.000 0.249 45 K C -1.116 175.501 176.600 0.029 0.000 0.942 45 K CA -0.797 55.535 56.287 0.076 0.000 0.816 45 K CB 0.991 33.506 32.500 0.025 0.000 1.155 45 K HN 0.362 nan 8.250 nan 0.000 0.428 46 L N 7.162 128.315 121.223 -0.116 0.000 2.265 46 L HA 0.200 4.540 4.340 -0.000 0.000 0.288 46 L C 0.082 176.815 176.870 -0.228 0.000 1.058 46 L CA -0.178 54.452 54.840 -0.349 0.000 0.809 46 L CB 0.777 42.552 42.059 -0.473 0.000 1.179 46 L HN 0.915 nan 8.230 nan 0.000 0.429 47 L N 5.714 126.843 121.223 -0.157 0.000 2.187 47 L HA 0.250 4.590 4.340 -0.000 0.000 0.197 47 L C 0.404 177.292 176.870 0.031 0.000 1.090 47 L CA 0.640 55.433 54.840 -0.078 0.000 0.781 47 L CB 0.198 42.165 42.059 -0.154 0.000 0.956 47 L HN 0.499 nan 8.230 nan 0.000 0.463 48 I N -0.893 119.718 120.570 0.067 0.000 2.569 48 I HA 0.279 4.449 4.170 -0.000 0.000 0.296 48 I C -1.334 174.877 176.117 0.156 0.000 1.028 48 I CA -0.771 60.595 61.300 0.109 0.000 1.082 48 I CB 2.223 40.325 38.000 0.169 0.000 1.264 48 I HN 0.007 nan 8.210 nan 0.000 0.429 49 Y N 4.218 124.574 120.300 0.092 0.000 2.534 49 Y HA 0.558 5.108 4.550 -0.000 0.000 0.345 49 Y C -0.768 175.264 175.900 0.220 0.000 1.031 49 Y CA -1.937 56.223 58.100 0.101 0.000 1.022 49 Y CB 0.472 38.970 38.460 0.064 0.000 1.292 49 Y HN 0.548 nan 8.280 nan 0.000 0.459 50 Y N 3.023 123.411 120.300 0.147 0.000 2.973 50 Y HA -0.294 4.256 4.550 -0.000 0.000 0.153 50 Y C 1.030 176.934 175.900 0.008 0.000 1.748 50 Y CA 1.219 59.370 58.100 0.085 0.000 0.920 50 Y CB -1.651 36.878 38.460 0.115 0.000 1.478 50 Y HN 1.149 nan 8.280 nan 0.000 0.366 51 T N -0.636 113.883 114.554 -0.058 0.000 12.383 51 T HA -0.397 3.953 4.350 -0.000 0.000 0.419 51 T C 0.950 175.702 174.700 0.087 0.000 1.441 51 T CA 3.258 65.372 62.100 0.023 0.000 2.385 51 T CB -1.448 67.419 68.868 -0.000 0.000 2.852 51 T HN 1.573 nan 8.240 nan 0.000 0.818 52 S N 1.008 116.704 115.700 -0.007 0.000 2.754 52 S HA 0.460 4.930 4.470 -0.000 0.000 0.247 52 S C 0.079 174.647 174.600 -0.054 0.000 1.031 52 S CA -0.228 57.970 58.200 -0.003 0.000 1.014 52 S CB 0.662 63.855 63.200 -0.012 0.000 0.918 52 S HN 0.594 nan 8.310 nan 0.000 0.519 53 T N 2.586 117.052 114.554 -0.147 0.000 2.867 53 T HA 0.559 4.909 4.350 -0.000 0.000 0.282 53 T C -0.346 174.205 174.700 -0.249 0.000 1.000 53 T CA -0.544 61.399 62.100 -0.261 0.000 1.042 53 T CB 1.326 69.903 68.868 -0.485 0.000 0.973 53 T HN 0.284 nan 8.240 nan 0.000 0.465 54 L N 2.249 123.407 121.223 -0.109 0.000 2.325 54 L HA 0.413 4.753 4.340 -0.000 0.000 0.279 54 L C 0.380 177.335 176.870 0.141 0.000 1.054 54 L CA -0.916 53.934 54.840 0.016 0.000 0.804 54 L CB 0.950 43.038 42.059 0.049 0.000 1.200 54 L HN 0.682 nan 8.230 nan 0.000 0.436 55 H N 1.010 120.150 119.070 0.118 0.000 2.603 55 H HA 0.150 4.706 4.556 -0.000 0.000 0.370 55 H C -0.178 175.212 175.328 0.104 0.000 1.225 55 H CA -0.372 55.790 56.048 0.190 0.000 1.410 55 H CB 0.954 30.800 29.762 0.139 0.000 1.495 55 H HN 0.507 nan 8.280 nan 0.000 0.602 56 S N 1.650 117.194 115.700 -0.260 0.000 2.515 56 S HA 0.301 4.771 4.470 -0.000 0.000 0.285 56 S C 1.157 175.696 174.600 -0.103 0.000 1.265 56 S CA 0.561 58.644 58.200 -0.194 0.000 1.079 56 S CB 0.106 63.134 63.200 -0.286 0.000 0.877 56 S HN 1.004 nan 8.310 nan 0.000 0.493 57 G N 2.050 110.839 108.800 -0.018 0.000 2.159 57 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.256 57 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.256 57 G C 0.052 174.984 174.900 0.053 0.000 0.977 57 G CA -0.070 45.041 45.100 0.018 0.000 0.652 57 G HN 0.705 nan 8.290 nan 0.000 0.531 58 V N 2.111 122.065 119.914 0.066 0.000 2.385 58 V HA 0.395 4.515 4.120 -0.000 0.000 0.269 58 V C -1.389 174.785 176.094 0.133 0.000 1.043 58 V CA -1.383 60.954 62.300 0.061 0.000 0.906 58 V CB 1.306 33.151 31.823 0.036 0.000 0.995 58 V HN 0.131 nan 8.190 nan 0.000 0.467 59 P HA 0.146 nan 4.420 nan 0.000 0.268 59 P C 0.998 178.459 177.300 0.268 0.000 1.205 59 P CA 0.020 63.265 63.100 0.241 0.000 0.771 59 P CB 0.665 32.516 31.700 0.252 0.000 0.858 60 S N 2.826 118.606 115.700 0.133 0.000 2.434 60 S HA -0.293 4.177 4.470 -0.000 0.000 0.243 60 S C 1.552 176.173 174.600 0.036 0.000 1.045 60 S CA 1.732 59.979 58.200 0.078 0.000 1.019 60 S CB -0.716 62.506 63.200 0.036 0.000 0.811 60 S HN 0.639 nan 8.310 nan 0.000 0.485 61 R N 0.395 120.877 120.500 -0.030 0.000 2.276 61 R HA 0.100 4.440 4.340 -0.000 0.000 0.203 61 R C -0.287 175.856 176.300 -0.262 0.000 1.017 61 R CA 0.368 56.362 56.100 -0.176 0.000 1.010 61 R CB -0.451 29.685 30.300 -0.273 0.000 0.900 61 R HN 0.282 nan 8.270 nan 0.000 0.469 62 F N 2.207 122.128 119.950 -0.049 0.000 2.427 62 F HA 0.262 4.789 4.527 -0.000 0.000 0.352 62 F C 0.467 176.215 175.800 -0.087 0.000 1.100 62 F CA -0.172 57.778 58.000 -0.084 0.000 1.191 62 F CB 1.402 40.374 39.000 -0.047 0.000 1.128 62 F HN 0.074 nan 8.300 nan 0.000 0.533 63 S N 0.898 116.618 115.700 0.034 0.000 2.579 63 S HA 0.903 5.372 4.470 -0.000 0.000 0.272 63 S C -0.590 173.976 174.600 -0.057 0.000 1.141 63 S CA -0.991 57.207 58.200 -0.003 0.000 0.843 63 S CB 1.659 64.847 63.200 -0.020 0.000 1.122 63 S HN 0.873 nan 8.310 nan 0.000 0.468 64 G N 0.229 109.022 108.800 -0.011 0.000 2.481 64 G HA2 0.735 4.695 3.960 -0.000 0.000 0.315 64 G HA3 0.735 4.695 3.960 -0.000 0.000 0.315 64 G C -0.925 174.015 174.900 0.068 0.000 1.231 64 G CA -0.814 44.308 45.100 0.037 0.000 0.968 64 G HN 1.025 nan 8.290 nan 0.000 0.482 65 S N -1.356 114.419 115.700 0.126 0.000 2.671 65 S HA 0.967 5.437 4.470 -0.000 0.000 0.277 65 S C 0.057 174.719 174.600 0.103 0.000 1.165 65 S CA -0.191 58.054 58.200 0.074 0.000 0.822 65 S CB 1.544 64.753 63.200 0.015 0.000 1.150 65 S HN 2.402 nan 8.310 nan 0.000 0.479 66 G N -0.052 108.715 108.800 -0.055 0.000 2.525 66 G HA2 0.377 4.337 3.960 -0.000 0.000 0.685 66 G HA3 0.377 4.337 3.960 -0.000 0.000 0.685 66 G C -0.678 173.971 174.900 -0.419 0.000 1.290 66 G CA -0.107 44.805 45.100 -0.312 0.000 0.915 66 G HN 1.512 nan 8.290 nan 0.000 0.548 67 S N -1.477 113.759 115.700 -0.774 0.000 2.597 67 S HA 0.767 5.237 4.470 -0.000 0.000 0.274 67 S C 0.871 175.203 174.600 -0.447 0.000 1.132 67 S CA 1.373 59.300 58.200 -0.455 0.000 0.835 67 S CB 0.859 63.934 63.200 -0.207 0.000 1.092 67 S HN 3.067 nan 8.310 nan 0.000 0.457 68 G N 2.253 110.982 108.800 -0.119 0.000 2.559 68 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.282 68 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.282 68 G C 0.961 175.891 174.900 0.050 0.000 1.177 68 G CA 1.314 46.395 45.100 -0.032 0.000 0.960 68 G HN 2.015 nan 8.290 nan 0.000 0.540 69 T N -1.519 113.031 114.554 -0.006 0.000 3.069 69 T HA 0.478 4.828 4.350 -0.000 0.000 0.252 69 T C 0.211 174.950 174.700 0.065 0.000 1.053 69 T CA 1.270 63.424 62.100 0.091 0.000 0.964 69 T CB 0.356 69.260 68.868 0.060 0.000 1.005 69 T HN 0.445 nan 8.240 nan 0.000 0.532 70 D N 0.642 120.926 120.400 -0.193 0.000 2.505 70 D HA 0.612 5.252 4.640 -0.000 0.000 0.249 70 D C -1.440 174.558 176.300 -0.503 0.000 1.082 70 D CA -0.321 53.572 54.000 -0.179 0.000 0.839 70 D CB 1.232 41.958 40.800 -0.124 0.000 1.317 70 D HN 0.258 nan 8.370 nan 0.000 0.497 71 Y N -0.008 120.347 120.300 0.093 0.000 2.588 71 Y HA 0.654 5.204 4.550 -0.000 0.000 0.343 71 Y C -0.103 175.942 175.900 0.242 0.000 1.065 71 Y CA -0.850 57.342 58.100 0.153 0.000 1.038 71 Y CB 2.344 40.912 38.460 0.180 0.000 1.297 71 Y HN 0.126 nan 8.280 nan 0.000 0.467 72 T N 2.185 116.961 114.554 0.369 0.000 2.909 72 T HA 0.561 4.911 4.350 -0.000 0.000 0.299 72 T C -1.792 172.900 174.700 -0.013 0.000 1.073 72 T CA -0.624 61.599 62.100 0.207 0.000 0.999 72 T CB 2.065 70.964 68.868 0.052 0.000 1.098 72 T HN 0.429 nan 8.240 nan 0.000 0.477 73 L N 1.730 122.721 121.223 -0.386 0.000 2.329 73 L HA 0.786 5.126 4.340 -0.000 0.000 0.279 73 L C -0.605 176.023 176.870 -0.403 0.000 1.014 73 L CA 0.116 54.514 54.840 -0.736 0.000 0.814 73 L CB 1.893 43.083 42.059 -1.448 0.000 1.257 73 L HN 0.746 nan 8.230 nan 0.000 0.424 74 T N 6.021 120.392 114.554 -0.305 0.000 2.890 74 T HA 0.570 4.920 4.350 -0.000 0.000 0.295 74 T C -0.703 173.849 174.700 -0.246 0.000 0.993 74 T CA -0.087 61.878 62.100 -0.226 0.000 0.979 74 T CB 0.478 69.256 68.868 -0.150 0.000 0.967 74 T HN 0.346 nan 8.240 nan 0.000 0.441 75 I N 3.341 123.729 120.570 -0.303 0.000 2.312 75 I HA 0.227 4.397 4.170 -0.000 0.000 0.290 75 I C 1.534 177.476 176.117 -0.292 0.000 1.008 75 I CA -0.127 60.919 61.300 -0.423 0.000 1.226 75 I CB 1.663 39.355 38.000 -0.514 0.000 1.371 75 I HN 0.678 nan 8.210 nan 0.000 0.468 76 S N 1.823 117.369 115.700 -0.258 0.000 2.489 76 S HA 0.113 4.583 4.470 -0.000 0.000 0.228 76 S C 0.861 175.369 174.600 -0.152 0.000 0.995 76 S CA -0.046 58.050 58.200 -0.172 0.000 0.934 76 S CB 0.031 63.151 63.200 -0.134 0.000 0.771 76 S HN 0.509 nan 8.310 nan 0.000 0.522 77 S N 0.737 116.327 115.700 -0.183 0.000 2.733 77 S HA 0.522 4.992 4.470 -0.000 0.000 0.294 77 S C -0.610 173.898 174.600 -0.153 0.000 1.149 77 S CA -0.745 57.373 58.200 -0.136 0.000 1.034 77 S CB 0.862 63.997 63.200 -0.109 0.000 1.015 77 S HN 0.430 nan 8.310 nan 0.000 0.486 78 L N 4.018 125.171 121.223 -0.116 0.000 2.456 78 L HA 0.303 4.643 4.340 -0.000 0.000 0.272 78 L C -0.045 176.785 176.870 -0.067 0.000 1.189 78 L CA 0.049 54.831 54.840 -0.096 0.000 0.846 78 L CB 0.579 42.605 42.059 -0.055 0.000 1.111 78 L HN 0.524 nan 8.230 nan 0.000 0.475 79 Q N 3.901 123.676 119.800 -0.042 0.000 2.377 79 Q HA 0.325 4.665 4.340 -0.000 0.000 0.271 79 Q C -1.875 174.144 176.000 0.031 0.000 1.077 79 Q CA -1.987 53.810 55.803 -0.010 0.000 0.820 79 Q CB 1.723 30.461 28.738 -0.000 0.000 1.347 79 Q HN 0.275 nan 8.270 nan 0.000 0.444 80 P HA -0.132 nan 4.420 nan 0.000 0.222 80 P C 0.634 177.991 177.300 0.095 0.000 1.147 80 P CA 1.057 64.174 63.100 0.028 0.000 0.790 80 P CB 0.447 32.138 31.700 -0.015 0.000 0.780 81 E N -0.490 119.776 120.200 0.110 0.000 2.368 81 E HA -0.024 4.326 4.350 -0.000 0.000 0.188 81 E C -0.225 176.505 176.600 0.216 0.000 1.061 81 E CA 0.359 56.853 56.400 0.157 0.000 0.933 81 E CB -0.886 28.884 29.700 0.115 0.000 1.091 81 E HN 0.168 nan 8.360 nan 0.000 0.458 82 D N 0.716 121.264 120.400 0.247 0.000 2.388 82 D HA 0.043 4.683 4.640 -0.000 0.000 0.221 82 D C -0.472 176.052 176.300 0.373 0.000 1.133 82 D CA -0.342 53.866 54.000 0.347 0.000 0.831 82 D CB -0.459 40.514 40.800 0.289 0.000 0.962 82 D HN 0.175 nan 8.370 nan 0.000 0.502 83 F N 2.449 122.490 119.950 0.152 0.000 2.462 83 F HA 0.428 4.955 4.527 -0.000 0.000 0.360 83 F C -0.061 175.798 175.800 0.099 0.000 1.134 83 F CA -0.788 57.285 58.000 0.121 0.000 1.148 83 F CB -0.001 39.035 39.000 0.059 0.000 1.147 83 F HN -0.019 nan 8.300 nan 0.000 0.550 84 A N 3.706 126.302 122.820 -0.375 0.000 2.511 84 A HA 0.666 4.986 4.320 -0.000 0.000 0.293 84 A C -0.984 176.390 177.584 -0.351 0.000 1.098 84 A CA -0.835 50.896 52.037 -0.510 0.000 0.643 84 A CB 0.890 19.578 19.000 -0.520 0.000 1.302 84 A HN 0.475 nan 8.150 nan 0.000 0.446 85 T N 0.985 115.327 114.554 -0.354 0.000 2.824 85 T HA 0.635 4.984 4.350 -0.000 0.000 0.280 85 T C -1.421 173.064 174.700 -0.358 0.000 0.995 85 T CA 0.271 62.226 62.100 -0.242 0.000 1.009 85 T CB 0.333 69.055 68.868 -0.243 0.000 0.955 85 T HN 0.342 nan 8.240 nan 0.000 0.452 86 Y N 1.537 121.762 120.300 -0.125 0.000 2.409 86 Y HA 0.578 5.128 4.550 -0.000 0.000 0.339 86 Y C -0.514 175.402 175.900 0.027 0.000 1.033 86 Y CA -1.162 56.997 58.100 0.097 0.000 1.094 86 Y CB 1.149 39.737 38.460 0.213 0.000 1.210 86 Y HN 0.572 nan 8.280 nan 0.000 0.456 87 Y N 1.095 121.684 120.300 0.482 0.000 2.446 87 Y HA 0.535 5.085 4.550 -0.000 0.000 0.345 87 Y C -0.100 175.948 175.900 0.247 0.000 0.984 87 Y CA -1.430 56.896 58.100 0.376 0.000 1.058 87 Y CB 1.520 40.196 38.460 0.360 0.000 1.220 87 Y HN 0.755 nan 8.280 nan 0.000 0.455 88 c N 2.224 120.852 118.600 0.047 0.000 2.358 88 c HA 0.737 5.307 4.570 -0.000 0.000 0.342 88 c C -0.557 173.424 174.090 -0.181 0.000 1.234 88 c CA -0.609 55.402 56.329 -0.529 0.000 1.969 88 c CB 1.087 43.004 42.510 -0.989 0.000 2.346 88 c HN 0.874 nan 8.230 nan 0.000 0.525 89 Q N 2.343 121.973 119.800 -0.283 0.000 2.337 89 Q HA 0.446 4.785 4.340 -0.000 0.000 0.270 89 Q C -1.093 174.699 176.000 -0.347 0.000 1.043 89 Q CA -0.069 55.478 55.803 -0.426 0.000 0.794 89 Q CB 2.111 30.498 28.738 -0.585 0.000 1.281 89 Q HN 0.967 nan 8.270 nan 0.000 0.446 90 Q N 1.245 120.857 119.800 -0.313 0.000 2.259 90 Q HA 0.579 4.919 4.340 -0.000 0.000 0.249 90 Q C 0.222 176.117 176.000 -0.176 0.000 0.914 90 Q CA -0.108 55.571 55.803 -0.208 0.000 0.904 90 Q CB 1.212 29.862 28.738 -0.146 0.000 1.213 90 Q HN 0.690 nan 8.270 nan 0.000 0.428 91 G N 1.821 110.573 108.800 -0.080 0.000 3.899 91 G HA2 -0.006 3.954 3.960 -0.000 0.000 0.293 91 G HA3 -0.006 3.954 3.960 -0.000 0.000 0.293 91 G C 0.238 175.022 174.900 -0.192 0.000 1.054 91 G CA -0.199 44.828 45.100 -0.122 0.000 0.846 91 G HN 0.780 nan 8.290 nan 0.000 0.525 92 N N -0.018 118.638 118.700 -0.074 0.000 2.368 92 N HA -0.000 4.740 4.740 -0.000 0.000 0.178 92 N C -0.223 175.244 175.510 -0.072 0.000 1.021 92 N CA 0.857 53.885 53.050 -0.038 0.000 0.875 92 N CB 0.701 39.277 38.487 0.149 0.000 1.020 92 N HN 0.102 nan 8.380 nan 0.000 0.433 93 T N 1.832 116.350 114.554 -0.060 0.000 2.900 93 T HA 0.383 4.733 4.350 -0.000 0.000 0.295 93 T C -0.578 174.084 174.700 -0.063 0.000 1.044 93 T CA -0.691 61.380 62.100 -0.049 0.000 0.995 93 T CB 2.393 71.249 68.868 -0.020 0.000 1.072 93 T HN -0.089 nan 8.240 nan 0.000 0.473 94 L N 4.097 125.287 121.223 -0.056 0.000 2.417 94 L HA 0.379 4.719 4.340 -0.000 0.000 0.268 94 L C -1.596 175.250 176.870 -0.039 0.000 1.158 94 L CA -1.796 53.013 54.840 -0.053 0.000 0.819 94 L CB 0.093 42.124 42.059 -0.046 0.000 1.112 94 L HN 0.458 nan 8.230 nan 0.000 0.458 95 P HA 0.164 nan 4.420 nan 0.000 0.269 95 P C -2.681 174.579 177.300 -0.067 0.000 1.215 95 P CA -1.329 61.746 63.100 -0.042 0.000 0.780 95 P CB -0.322 31.364 31.700 -0.024 0.000 0.898 96 P HA 0.117 nan 4.420 nan 0.000 0.271 96 P C -0.179 177.013 177.300 -0.181 0.000 1.220 96 P CA 0.414 63.411 63.100 -0.171 0.000 0.768 96 P CB 0.127 31.707 31.700 -0.201 0.000 0.848 97 T N 0.320 114.737 114.554 -0.229 0.000 2.912 97 T HA 0.727 5.077 4.350 -0.000 0.000 0.288 97 T C -0.629 173.897 174.700 -0.290 0.000 1.030 97 T CA -0.609 61.403 62.100 -0.145 0.000 1.020 97 T CB 0.831 69.671 68.868 -0.047 0.000 1.056 97 T HN 0.017 nan 8.240 nan 0.000 0.480 98 F N -0.245 119.675 119.950 -0.050 0.000 2.579 98 F HA 0.715 5.242 4.527 -0.000 0.000 0.324 98 F C 1.085 176.911 175.800 0.043 0.000 1.058 98 F CA -0.740 57.247 58.000 -0.022 0.000 0.944 98 F CB 1.762 40.716 39.000 -0.076 0.000 1.245 98 F HN 0.984 nan 8.300 nan 0.000 0.477 99 G N -0.073 108.914 108.800 0.311 0.000 2.580 99 G HA2 0.373 4.333 3.960 -0.000 0.000 0.278 99 G HA3 0.373 4.333 3.960 -0.000 0.000 0.278 99 G C -0.098 175.006 174.900 0.340 0.000 1.212 99 G CA -0.536 44.712 45.100 0.246 0.000 0.939 99 G HN 0.655 nan 8.290 nan 0.000 0.513 100 Q N -0.509 119.421 119.800 0.216 0.000 2.488 100 Q HA 0.356 4.696 4.340 -0.000 0.000 0.211 100 Q C 1.162 177.236 176.000 0.124 0.000 0.967 100 Q CA 0.510 56.428 55.803 0.192 0.000 0.926 100 Q CB -0.244 28.564 28.738 0.116 0.000 0.992 100 Q HN 1.329 nan 8.270 nan 0.000 0.506 101 G N -0.611 108.170 108.800 -0.032 0.000 2.705 101 G HA2 -0.110 3.850 3.960 -0.000 0.000 0.686 101 G HA3 -0.110 3.850 3.960 -0.000 0.000 0.686 101 G C -0.651 174.150 174.900 -0.165 0.000 1.285 101 G CA -0.476 44.312 45.100 -0.520 0.000 0.800 101 G HN 0.080 nan 8.290 nan 0.000 0.611 102 T N 2.765 117.272 114.554 -0.079 0.000 2.856 102 T HA 0.567 4.917 4.350 -0.000 0.000 0.283 102 T C 0.112 174.846 174.700 0.055 0.000 1.008 102 T CA -0.693 61.434 62.100 0.044 0.000 0.997 102 T CB 1.712 70.650 68.868 0.117 0.000 0.992 102 T HN 0.511 nan 8.240 nan 0.000 0.454 103 K N 3.380 123.820 120.400 0.067 0.000 2.250 103 K HA 0.350 4.670 4.320 -0.000 0.000 0.280 103 K C -0.856 175.837 176.600 0.156 0.000 1.098 103 K CA -0.285 56.057 56.287 0.093 0.000 0.916 103 K CB 0.493 33.051 32.500 0.097 0.000 1.209 103 K HN 0.378 nan 8.250 nan 0.000 0.461 104 V N 4.568 124.608 119.914 0.210 0.000 2.368 104 V HA 0.169 4.289 4.120 -0.000 0.000 0.266 104 V C 0.337 176.626 176.094 0.324 0.000 1.045 104 V CA -0.470 61.966 62.300 0.228 0.000 0.899 104 V CB 0.842 32.809 31.823 0.240 0.000 1.006 104 V HN 0.595 nan 8.190 nan 0.000 0.470 105 E N 4.370 124.736 120.200 0.277 0.000 2.214 105 E HA 0.505 4.855 4.350 -0.000 0.000 0.274 105 E C -0.869 175.843 176.600 0.187 0.000 0.977 105 E CA -0.819 55.757 56.400 0.293 0.000 0.827 105 E CB 1.836 31.696 29.700 0.266 0.000 1.130 105 E HN 0.414 nan 8.360 nan 0.000 0.394 106 I N 2.918 123.559 120.570 0.118 0.000 2.297 106 I HA 0.152 4.322 4.170 -0.000 0.000 0.291 106 I C 0.137 176.254 176.117 -0.001 0.000 1.033 106 I CA -0.412 60.910 61.300 0.036 0.000 1.253 106 I CB 0.640 38.624 38.000 -0.026 0.000 1.396 106 I HN 0.406 nan 8.210 nan 0.000 0.476 107 K N 8.402 128.808 120.400 0.010 0.000 2.312 107 K HA 0.450 4.770 4.320 -0.000 0.000 0.287 107 K C -0.113 176.377 176.600 -0.183 0.000 1.062 107 K CA -0.401 55.889 56.287 0.005 0.000 0.934 107 K CB 0.925 33.470 32.500 0.074 0.000 1.027 107 K HN 0.764 nan 8.250 nan 0.000 0.478 108 R N 0.934 121.125 120.500 -0.514 0.000 2.885 108 R HA 0.397 4.737 4.340 -0.000 0.000 0.260 108 R C -1.051 174.979 176.300 -0.451 0.000 1.107 108 R CA -1.022 54.798 56.100 -0.467 0.000 0.978 108 R CB 0.437 30.436 30.300 -0.501 0.000 1.227 108 R HN 0.344 nan 8.270 nan 0.000 0.473 109 T N 1.052 115.476 114.554 -0.217 0.000 2.853 109 T HA 0.156 4.506 4.350 -0.000 0.000 0.298 109 T C 0.603 175.332 174.700 0.048 0.000 0.978 109 T CA -0.702 61.369 62.100 -0.048 0.000 1.152 109 T CB 0.406 69.258 68.868 -0.026 0.000 0.914 109 T HN 0.390 nan 8.240 nan 0.000 0.539 110 V N 1.859 121.904 119.914 0.218 0.000 2.800 110 V HA 0.174 4.294 4.120 -0.000 0.000 0.299 110 V C 0.806 177.058 176.094 0.264 0.000 1.151 110 V CA -0.142 62.363 62.300 0.342 0.000 1.297 110 V CB -1.691 30.279 31.823 0.244 0.000 0.835 110 V HN 1.133 nan 8.190 nan 0.000 0.484 111 A N 4.502 127.530 122.820 0.347 0.000 2.337 111 A HA 0.898 5.218 4.320 -0.000 0.000 0.329 111 A C 0.160 177.878 177.584 0.223 0.000 1.146 111 A CA -0.146 52.029 52.037 0.230 0.000 0.800 111 A CB 1.495 20.625 19.000 0.216 0.000 1.220 111 A HN 1.628 nan 8.150 nan 0.000 0.472 112 A N 3.372 126.267 122.820 0.125 0.000 2.312 112 A HA 0.828 5.147 4.320 -0.000 0.000 0.326 112 A C -2.478 175.105 177.584 -0.003 0.000 1.172 112 A CA -1.793 50.271 52.037 0.045 0.000 0.821 112 A CB 0.233 19.265 19.000 0.054 0.000 1.166 112 A HN 0.647 nan 8.150 nan 0.000 0.493 113 P HA 0.157 nan 4.420 nan 0.000 0.272 113 P C -0.442 176.825 177.300 -0.056 0.000 1.223 113 P CA -0.035 63.062 63.100 -0.005 0.000 0.784 113 P CB 0.877 32.496 31.700 -0.135 0.000 0.923 114 S N 1.200 116.872 115.700 -0.047 0.000 2.404 114 S HA 0.270 4.740 4.470 -0.000 0.000 0.309 114 S C 0.208 174.569 174.600 -0.399 0.000 1.076 114 S CA -0.593 57.458 58.200 -0.249 0.000 1.095 114 S CB 0.061 63.140 63.200 -0.202 0.000 0.972 114 S HN 0.171 nan 8.310 nan 0.000 0.484 115 V N 4.916 124.580 119.914 -0.416 0.000 2.583 115 V HA 0.493 4.613 4.120 -0.000 0.000 0.287 115 V C -0.545 175.263 176.094 -0.477 0.000 1.051 115 V CA -0.166 61.957 62.300 -0.294 0.000 1.010 115 V CB 0.279 31.985 31.823 -0.195 0.000 0.988 115 V HN 0.692 nan 8.190 nan 0.000 0.478 116 F N 4.037 123.957 119.950 -0.049 0.000 2.569 116 F HA 0.632 5.159 4.527 -0.000 0.000 0.312 116 F C -0.238 175.417 175.800 -0.241 0.000 1.109 116 F CA -0.536 57.358 58.000 -0.177 0.000 0.919 116 F CB 1.853 40.715 39.000 -0.231 0.000 1.211 116 F HN 0.330 nan 8.300 nan 0.000 0.446 117 I N 2.671 123.181 120.570 -0.100 0.000 2.493 117 I HA 0.602 4.772 4.170 -0.000 0.000 0.298 117 I C -1.661 174.317 176.117 -0.232 0.000 0.998 117 I CA -0.661 60.654 61.300 0.025 0.000 1.137 117 I CB 1.255 39.414 38.000 0.264 0.000 1.310 117 I HN 0.437 nan 8.210 nan 0.000 0.445 118 F N 7.098 127.173 119.950 0.208 0.000 2.449 118 F HA 0.555 5.082 4.527 -0.000 0.000 0.342 118 F C -2.220 173.538 175.800 -0.071 0.000 1.127 118 F CA -2.185 55.838 58.000 0.039 0.000 0.975 118 F CB 1.137 40.157 39.000 0.033 0.000 1.146 118 F HN 0.270 nan 8.300 nan 0.000 0.444 119 P HA 0.125 nan 4.420 nan 0.000 0.272 119 P C -2.522 174.637 177.300 -0.234 0.000 1.240 119 P CA -1.091 61.654 63.100 -0.591 0.000 0.791 119 P CB 0.015 31.082 31.700 -1.054 0.000 0.978 120 P HA 0.048 nan 4.420 nan 0.000 0.282 120 P C -0.563 176.616 177.300 -0.202 0.000 1.274 120 P CA -0.127 62.807 63.100 -0.277 0.000 0.770 120 P CB 0.205 31.598 31.700 -0.511 0.000 0.867 121 S N 2.187 117.803 115.700 -0.139 0.000 2.810 121 S HA -0.124 4.346 4.470 -0.000 0.000 0.329 121 S C 0.708 175.258 174.600 -0.083 0.000 1.231 121 S CA 0.079 58.222 58.200 -0.096 0.000 1.042 121 S CB -0.221 62.927 63.200 -0.087 0.000 0.756 121 S HN 0.381 nan 8.310 nan 0.000 0.504 122 D N 2.155 122.523 120.400 -0.053 0.000 2.218 122 D HA -0.080 4.560 4.640 -0.000 0.000 0.204 122 D C 1.812 178.092 176.300 -0.034 0.000 0.976 122 D CA 1.544 55.524 54.000 -0.034 0.000 0.853 122 D CB -0.016 40.775 40.800 -0.015 0.000 0.939 122 D HN 0.814 nan 8.370 nan 0.000 0.481 123 E N 0.275 120.451 120.200 -0.039 0.000 2.017 123 E HA -0.255 4.095 4.350 -0.000 0.000 0.193 123 E C 2.032 178.605 176.600 -0.045 0.000 0.997 123 E CA 0.864 57.242 56.400 -0.037 0.000 0.804 123 E CB -0.164 29.513 29.700 -0.039 0.000 0.757 123 E HN 0.339 nan 8.360 nan 0.000 0.448 124 Q N 1.083 120.846 119.800 -0.062 0.000 2.061 124 Q HA -0.187 4.152 4.340 -0.000 0.000 0.204 124 Q C 2.321 178.277 176.000 -0.073 0.000 0.984 124 Q CA 1.183 56.943 55.803 -0.072 0.000 0.846 124 Q CB -0.145 28.535 28.738 -0.097 0.000 0.902 124 Q HN 0.274 nan 8.270 nan 0.000 0.421 125 L N 0.738 121.910 121.223 -0.084 0.000 2.129 125 L HA -0.238 4.102 4.340 -0.000 0.000 0.212 125 L C 2.649 179.504 176.870 -0.024 0.000 1.087 125 L CA 1.565 56.368 54.840 -0.063 0.000 0.757 125 L CB -0.375 41.654 42.059 -0.051 0.000 0.896 125 L HN 0.298 nan 8.230 nan 0.000 0.434 126 K N 0.216 120.603 120.400 -0.022 0.000 2.057 126 K HA -0.198 4.122 4.320 -0.000 0.000 0.207 126 K C 1.950 178.541 176.600 -0.015 0.000 1.049 126 K CA 1.612 57.891 56.287 -0.013 0.000 0.931 126 K CB -0.122 32.369 32.500 -0.014 0.000 0.714 126 K HN 0.280 nan 8.250 nan 0.000 0.440 127 S N -0.523 115.162 115.700 -0.024 0.000 2.894 127 S HA 0.069 4.539 4.470 -0.000 0.000 0.231 127 S C 1.060 175.648 174.600 -0.020 0.000 0.971 127 S CA 0.587 58.774 58.200 -0.022 0.000 1.005 127 S CB -0.595 62.588 63.200 -0.029 0.000 0.799 127 S HN 0.608 nan 8.310 nan 0.000 0.527 128 G N 0.219 109.010 108.800 -0.015 0.000 2.162 128 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.260 128 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.260 128 G C 0.215 175.107 174.900 -0.014 0.000 0.976 128 G CA 0.577 45.673 45.100 -0.007 0.000 0.655 128 G HN 1.444 nan 8.290 nan 0.000 0.533 129 T N -3.020 111.512 114.554 -0.037 0.000 2.841 129 T HA 0.934 5.284 4.350 -0.000 0.000 0.296 129 T C -0.466 174.165 174.700 -0.115 0.000 1.166 129 T CA 0.134 62.201 62.100 -0.055 0.000 1.007 129 T CB 2.256 71.091 68.868 -0.054 0.000 1.253 129 T HN 1.848 nan 8.240 nan 0.000 0.511 130 A N 0.466 123.193 122.820 -0.155 0.000 2.449 130 A HA 0.791 5.111 4.320 -0.000 0.000 0.302 130 A C -0.602 176.847 177.584 -0.225 0.000 1.048 130 A CA -0.841 51.023 52.037 -0.288 0.000 0.708 130 A CB 1.757 20.421 19.000 -0.561 0.000 1.274 130 A HN 0.794 nan 8.150 nan 0.000 0.410 131 S N 1.031 116.599 115.700 -0.220 0.000 2.746 131 S HA 0.422 4.892 4.470 -0.000 0.000 0.273 131 S C -0.601 173.921 174.600 -0.130 0.000 1.172 131 S CA -0.403 57.702 58.200 -0.159 0.000 1.116 131 S CB 1.093 64.227 63.200 -0.109 0.000 1.057 131 S HN 0.696 nan 8.310 nan 0.000 0.483 132 V N 3.629 123.450 119.914 -0.154 0.000 2.488 132 V HA 0.404 4.524 4.120 -0.000 0.000 0.277 132 V C 0.047 176.171 176.094 0.050 0.000 1.046 132 V CA -0.454 61.825 62.300 -0.034 0.000 0.986 132 V CB 1.076 32.809 31.823 -0.150 0.000 0.989 132 V HN 0.572 nan 8.190 nan 0.000 0.475 133 V N 4.711 124.822 119.914 0.329 0.000 2.487 133 V HA 0.340 4.460 4.120 -0.000 0.000 0.298 133 V C -0.105 176.405 176.094 0.692 0.000 1.028 133 V CA -0.465 62.110 62.300 0.458 0.000 0.860 133 V CB 1.793 33.795 31.823 0.299 0.000 0.991 133 V HN 1.037 nan 8.190 nan 0.000 0.427 134 c N 6.776 125.784 118.600 0.680 0.000 2.341 134 c HA 0.803 5.373 4.570 -0.000 0.000 0.338 134 c C -0.335 173.980 174.090 0.375 0.000 1.257 134 c CA -0.600 55.976 56.329 0.412 0.000 1.883 134 c CB 0.651 43.211 42.510 0.082 0.000 2.334 134 c HN 0.823 nan 8.230 nan 0.000 0.524 135 L N 6.782 128.237 121.223 0.387 0.000 2.319 135 L HA 0.699 5.039 4.340 -0.000 0.000 0.281 135 L C -1.219 175.846 176.870 0.324 0.000 1.005 135 L CA -0.104 54.974 54.840 0.398 0.000 0.828 135 L CB 1.071 43.455 42.059 0.541 0.000 1.227 135 L HN 0.548 nan 8.230 nan 0.000 0.415 136 L N 5.181 126.566 121.223 0.269 0.000 2.264 136 L HA 0.510 4.850 4.340 -0.000 0.000 0.289 136 L C -0.207 176.882 176.870 0.365 0.000 1.044 136 L CA 0.198 55.183 54.840 0.241 0.000 0.807 136 L CB 0.991 43.176 42.059 0.211 0.000 1.192 136 L HN 0.800 nan 8.230 nan 0.000 0.425 137 N N 2.012 120.903 118.700 0.319 0.000 2.284 137 N HA 0.378 5.118 4.740 -0.000 0.000 0.300 137 N C -0.556 175.079 175.510 0.209 0.000 1.047 137 N CA -0.445 52.777 53.050 0.287 0.000 0.821 137 N CB 0.891 39.613 38.487 0.392 0.000 1.337 137 N HN 0.406 nan 8.380 nan 0.000 0.482 138 N N 1.376 120.131 118.700 0.091 0.000 2.667 138 N HA -0.214 4.526 4.740 -0.000 0.000 0.263 138 N C -1.419 174.127 175.510 0.060 0.000 1.038 138 N CA 1.123 54.180 53.050 0.013 0.000 0.749 138 N CB -1.195 37.319 38.487 0.045 0.000 0.892 138 N HN 0.501 nan 8.380 nan 0.000 0.546 139 F N -1.202 118.770 119.950 0.036 0.000 2.525 139 F HA 0.847 5.374 4.527 -0.000 0.000 0.346 139 F C -0.208 175.700 175.800 0.179 0.000 1.072 139 F CA -1.387 56.605 58.000 -0.013 0.000 1.033 139 F CB 1.067 39.901 39.000 -0.278 0.000 1.324 139 F HN 0.057 nan 8.300 nan 0.000 0.491 140 Y N 0.177 120.742 120.300 0.442 0.000 2.474 140 Y HA 0.513 5.063 4.550 -0.000 0.000 0.326 140 Y C -3.246 173.049 175.900 0.658 0.000 1.160 140 Y CA -2.399 55.996 58.100 0.492 0.000 1.056 140 Y CB 2.106 40.699 38.460 0.222 0.000 1.330 140 Y HN 0.411 nan 8.280 nan 0.000 0.447 141 P HA 0.264 nan 4.420 nan 0.000 0.274 141 P C 0.188 177.493 177.300 0.007 0.000 1.256 141 P CA -0.214 62.532 63.100 -0.591 0.000 0.795 141 P CB 0.762 32.161 31.700 -0.502 0.000 1.038 142 R N 0.421 120.707 120.500 -0.358 0.000 2.200 142 R HA -0.155 4.185 4.340 -0.000 0.000 0.234 142 R C -0.220 176.061 176.300 -0.032 0.000 1.127 142 R CA 1.285 57.115 56.100 -0.450 0.000 0.989 142 R CB -0.228 29.580 30.300 -0.819 0.000 0.869 142 R HN 0.497 nan 8.270 nan 0.000 0.459 143 E N 0.317 120.479 120.200 -0.065 0.000 2.166 143 E HA 0.297 4.647 4.350 -0.000 0.000 0.279 143 E C -1.104 175.445 176.600 -0.083 0.000 1.095 143 E CA 0.272 56.624 56.400 -0.080 0.000 0.888 143 E CB 1.559 31.185 29.700 -0.123 0.000 1.041 143 E HN 0.349 nan 8.360 nan 0.000 0.414 144 A N 3.571 126.324 122.820 -0.112 0.000 2.491 144 A HA 0.438 4.758 4.320 -0.000 0.000 0.293 144 A C -0.855 176.643 177.584 -0.145 0.000 1.047 144 A CA -0.954 50.987 52.037 -0.161 0.000 0.735 144 A CB 0.942 19.689 19.000 -0.422 0.000 1.281 144 A HN 0.430 nan 8.150 nan 0.000 0.398 145 K N 1.309 121.637 120.400 -0.121 0.000 2.185 145 K HA 0.656 4.975 4.320 -0.000 0.000 0.271 145 K C -0.913 175.614 176.600 -0.121 0.000 1.013 145 K CA -0.108 56.120 56.287 -0.098 0.000 0.943 145 K CB 1.010 33.461 32.500 -0.083 0.000 0.998 145 K HN 0.516 nan 8.250 nan 0.000 0.468 146 V N 3.767 123.616 119.914 -0.107 0.000 2.709 146 V HA 0.379 4.499 4.120 -0.000 0.000 0.308 146 V C -1.019 174.979 176.094 -0.161 0.000 1.062 146 V CA -0.814 61.388 62.300 -0.163 0.000 0.901 146 V CB 1.815 33.554 31.823 -0.139 0.000 1.003 146 V HN 0.859 nan 8.190 nan 0.000 0.425 147 Q N 2.156 121.804 119.800 -0.253 0.000 2.418 147 Q HA 0.527 4.867 4.340 -0.000 0.000 0.282 147 Q C -2.043 173.777 176.000 -0.300 0.000 1.044 147 Q CA -0.544 55.160 55.803 -0.164 0.000 0.813 147 Q CB 3.152 31.845 28.738 -0.075 0.000 1.428 147 Q HN 0.716 nan 8.270 nan 0.000 0.402 148 W N 1.704 123.000 121.300 -0.008 0.000 2.471 148 W HA 0.491 5.150 4.660 -0.000 0.000 0.318 148 W C -0.443 176.045 176.519 -0.051 0.000 1.034 148 W CA -0.499 56.839 57.345 -0.012 0.000 1.224 148 W CB 1.336 30.808 29.460 0.020 0.000 1.335 148 W HN 0.139 nan 8.180 nan 0.000 0.452 149 K N 2.698 123.181 120.400 0.137 0.000 2.307 149 K HA 0.559 4.879 4.320 -0.000 0.000 0.263 149 K C -1.048 175.514 176.600 -0.064 0.000 0.973 149 K CA -0.965 55.327 56.287 0.007 0.000 0.846 149 K CB 2.301 34.773 32.500 -0.046 0.000 1.100 149 K HN 0.167 nan 8.250 nan 0.000 0.438 150 V N 4.115 123.905 119.914 -0.206 0.000 2.293 150 V HA 0.064 4.184 4.120 -0.000 0.000 0.275 150 V C -0.668 175.152 176.094 -0.457 0.000 1.021 150 V CA -0.483 61.505 62.300 -0.520 0.000 0.815 150 V CB 0.697 32.155 31.823 -0.609 0.000 1.025 150 V HN 0.854 nan 8.190 nan 0.000 0.448 151 D N 3.981 124.151 120.400 -0.382 0.000 2.718 151 D HA -0.192 4.448 4.640 -0.000 0.000 0.242 151 D C 0.592 176.810 176.300 -0.137 0.000 1.123 151 D CA 1.233 55.104 54.000 -0.215 0.000 0.690 151 D CB -1.198 39.515 40.800 -0.145 0.000 1.059 151 D HN 0.953 nan 8.370 nan 0.000 0.429 152 N N -1.167 117.458 118.700 -0.126 0.000 2.727 152 N HA -0.204 4.536 4.740 -0.000 0.000 0.251 152 N C -1.256 174.210 175.510 -0.072 0.000 1.040 152 N CA 1.395 54.395 53.050 -0.083 0.000 0.712 152 N CB -0.730 37.718 38.487 -0.064 0.000 0.912 152 N HN 0.726 nan 8.380 nan 0.000 0.545 153 A N 1.030 123.801 122.820 -0.081 0.000 2.550 153 A HA 0.517 4.837 4.320 -0.000 0.000 0.282 153 A C -0.353 177.201 177.584 -0.051 0.000 1.071 153 A CA -0.661 51.337 52.037 -0.064 0.000 0.838 153 A CB 0.565 19.518 19.000 -0.079 0.000 1.361 153 A HN 0.274 nan 8.150 nan 0.000 0.408 154 L N 2.344 123.553 121.223 -0.023 0.000 2.559 154 L HA 0.074 4.414 4.340 -0.000 0.000 0.282 154 L C 0.551 177.429 176.870 0.013 0.000 1.232 154 L CA 0.734 55.577 54.840 0.004 0.000 0.885 154 L CB 0.399 42.461 42.059 0.005 0.000 1.131 154 L HN 0.647 nan 8.230 nan 0.000 0.498 155 Q N 1.941 121.772 119.800 0.052 0.000 2.205 155 Q HA 0.567 4.907 4.340 -0.000 0.000 0.249 155 Q C -0.845 175.196 176.000 0.069 0.000 0.948 155 Q CA -0.394 55.442 55.803 0.055 0.000 0.895 155 Q CB 2.060 30.849 28.738 0.085 0.000 1.249 155 Q HN 0.584 nan 8.270 nan 0.000 0.458 156 S N -0.766 114.964 115.700 0.049 0.000 2.548 156 S HA 0.551 5.021 4.470 -0.000 0.000 0.276 156 S C -0.285 174.340 174.600 0.041 0.000 1.129 156 S CA -0.192 58.038 58.200 0.049 0.000 0.931 156 S CB 1.698 64.920 63.200 0.036 0.000 1.068 156 S HN 0.841 nan 8.310 nan 0.000 0.480 157 G N 3.100 111.930 108.800 0.050 0.000 2.395 157 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.292 157 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.292 157 G C -0.009 174.909 174.900 0.030 0.000 0.953 157 G CA 0.614 45.739 45.100 0.042 0.000 1.207 157 G HN 0.832 nan 8.290 nan 0.000 0.503 158 N N -1.411 117.305 118.700 0.026 0.000 2.471 158 N HA 0.265 5.005 4.740 -0.000 0.000 0.270 158 N C -0.226 175.261 175.510 -0.038 0.000 1.490 158 N CA 0.191 53.238 53.050 -0.005 0.000 0.850 158 N CB 0.147 38.627 38.487 -0.011 0.000 1.411 158 N HN 0.863 nan 8.380 nan 0.000 0.488 159 S N -1.013 114.696 115.700 0.014 0.000 2.668 159 S HA 0.510 4.980 4.470 -0.000 0.000 0.277 159 S C -0.819 173.834 174.600 0.090 0.000 1.170 159 S CA -0.683 57.542 58.200 0.041 0.000 0.994 159 S CB 2.155 65.449 63.200 0.158 0.000 1.051 159 S HN 0.139 nan 8.310 nan 0.000 0.484 160 Q N 1.051 120.897 119.800 0.077 0.000 2.195 160 Q HA 0.697 5.036 4.340 -0.000 0.000 0.250 160 Q C -0.762 175.307 176.000 0.114 0.000 0.988 160 Q CA -0.706 55.145 55.803 0.080 0.000 0.911 160 Q CB 1.532 30.301 28.738 0.052 0.000 1.258 160 Q HN 0.829 nan 8.270 nan 0.000 0.475 161 E N -0.241 120.021 120.200 0.104 0.000 2.356 161 E HA 0.523 4.872 4.350 -0.000 0.000 0.275 161 E C -1.901 174.758 176.600 0.099 0.000 0.904 161 E CA -0.458 56.014 56.400 0.121 0.000 0.757 161 E CB 1.933 31.705 29.700 0.120 0.000 1.232 161 E HN 0.408 nan 8.360 nan 0.000 0.442 162 S N 2.474 118.238 115.700 0.108 0.000 2.541 162 S HA 0.646 5.116 4.470 -0.000 0.000 0.280 162 S C -1.531 173.134 174.600 0.108 0.000 1.112 162 S CA -0.553 57.702 58.200 0.093 0.000 0.925 162 S CB 1.555 64.803 63.200 0.080 0.000 1.067 162 S HN 0.265 nan 8.310 nan 0.000 0.479 163 V N 3.458 123.432 119.914 0.101 0.000 2.715 163 V HA 0.649 4.769 4.120 -0.000 0.000 0.310 163 V C 0.785 176.951 176.094 0.120 0.000 1.054 163 V CA -0.530 61.838 62.300 0.114 0.000 0.928 163 V CB 1.952 33.828 31.823 0.089 0.000 1.007 163 V HN 1.086 nan 8.190 nan 0.000 0.437 164 T N 0.427 115.059 114.554 0.131 0.000 2.824 164 T HA 0.477 4.827 4.350 -0.000 0.000 0.277 164 T C -0.029 174.776 174.700 0.174 0.000 0.975 164 T CA -0.543 61.629 62.100 0.120 0.000 0.966 164 T CB 1.377 70.285 68.868 0.066 0.000 1.054 164 T HN 0.535 nan 8.240 nan 0.000 0.533 165 E N 0.274 120.564 120.200 0.150 0.000 2.322 165 E HA 0.192 4.542 4.350 -0.000 0.000 0.257 165 E C 0.042 176.574 176.600 -0.113 0.000 1.155 165 E CA -0.575 55.938 56.400 0.189 0.000 0.936 165 E CB 0.678 30.611 29.700 0.388 0.000 1.130 165 E HN 0.756 nan 8.360 nan 0.000 0.465 166 Q N 0.930 120.417 119.800 -0.521 0.000 2.337 166 Q HA -0.030 4.310 4.340 -0.000 0.000 0.270 166 Q C -0.745 174.835 176.000 -0.700 0.000 1.002 166 Q CA 0.107 55.311 55.803 -0.998 0.000 0.888 166 Q CB 0.501 28.370 28.738 -1.448 0.000 1.222 166 Q HN 0.312 nan 8.270 nan 0.000 0.400 167 D N 1.444 121.560 120.400 -0.474 0.000 2.390 167 D HA -0.006 4.634 4.640 -0.000 0.000 0.249 167 D C 0.666 176.865 176.300 -0.169 0.000 1.144 167 D CA 0.346 54.205 54.000 -0.235 0.000 0.880 167 D CB 1.002 41.689 40.800 -0.189 0.000 1.182 167 D HN 0.509 nan 8.370 nan 0.000 0.451 168 S N 2.913 118.595 115.700 -0.030 0.000 2.359 168 S HA -0.164 4.306 4.470 -0.000 0.000 0.224 168 S C 1.629 176.231 174.600 0.003 0.000 1.035 168 S CA 1.151 59.378 58.200 0.045 0.000 1.018 168 S CB -0.014 63.238 63.200 0.086 0.000 0.876 168 S HN 0.482 nan 8.310 nan 0.000 0.448 169 K N 0.016 120.405 120.400 -0.018 0.000 2.314 169 K HA -0.019 4.301 4.320 -0.000 0.000 0.198 169 K C -0.141 176.432 176.600 -0.046 0.000 1.045 169 K CA 1.248 57.524 56.287 -0.019 0.000 0.988 169 K CB 0.246 32.739 32.500 -0.011 0.000 0.783 169 K HN 0.478 nan 8.250 nan 0.000 0.484 170 D N -1.757 118.594 120.400 -0.081 0.000 2.914 170 D HA 0.020 4.660 4.640 -0.000 0.000 0.349 170 D C -0.593 175.612 176.300 -0.159 0.000 1.540 170 D CA -0.276 53.665 54.000 -0.099 0.000 0.778 170 D CB -0.077 40.681 40.800 -0.070 0.000 1.213 170 D HN -0.095 nan 8.370 nan 0.000 0.451 171 S N -0.851 114.726 115.700 -0.206 0.000 3.365 171 S HA -0.219 4.251 4.470 -0.000 0.000 0.377 171 S C 0.747 175.142 174.600 -0.342 0.000 1.043 171 S CA 1.368 59.388 58.200 -0.299 0.000 1.101 171 S CB -2.628 60.415 63.200 -0.262 0.000 0.900 171 S HN 0.893 nan 8.310 nan 0.000 0.480 172 T N -2.263 112.086 114.554 -0.342 0.000 2.919 172 T HA 0.786 5.136 4.350 -0.000 0.000 0.282 172 T C -0.196 174.096 174.700 -0.679 0.000 1.020 172 T CA -0.858 61.037 62.100 -0.342 0.000 0.994 172 T CB 0.999 69.781 68.868 -0.143 0.000 1.180 172 T HN 0.147 nan 8.240 nan 0.000 0.566 173 Y N -0.761 119.310 120.300 -0.383 0.000 2.654 173 Y HA 0.739 5.289 4.550 -0.000 0.000 0.327 173 Y C 0.524 176.040 175.900 -0.639 0.000 1.122 173 Y CA -0.944 56.822 58.100 -0.556 0.000 1.227 173 Y CB 2.111 40.076 38.460 -0.824 0.000 1.370 173 Y HN 0.767 nan 8.280 nan 0.000 0.528 174 S N 1.021 116.590 115.700 -0.217 0.000 2.535 174 S HA 0.592 5.062 4.470 -0.000 0.000 0.272 174 S C -1.985 172.685 174.600 0.116 0.000 1.149 174 S CA -0.736 57.436 58.200 -0.047 0.000 0.888 174 S CB 1.600 64.818 63.200 0.030 0.000 1.110 174 S HN 0.578 nan 8.310 nan 0.000 0.463 175 L N 2.901 124.282 121.223 0.263 0.000 2.438 175 L HA 0.766 5.106 4.340 -0.000 0.000 0.270 175 L C -0.342 176.665 176.870 0.227 0.000 0.972 175 L CA -0.275 54.718 54.840 0.255 0.000 0.831 175 L CB 1.845 44.108 42.059 0.340 0.000 1.273 175 L HN 0.756 nan 8.230 nan 0.000 0.405 176 S N 2.942 118.754 115.700 0.186 0.000 2.616 176 S HA 0.671 5.141 4.470 -0.000 0.000 0.277 176 S C -0.434 174.291 174.600 0.209 0.000 1.234 176 S CA -0.365 57.954 58.200 0.198 0.000 1.028 176 S CB 1.737 65.026 63.200 0.148 0.000 0.988 176 S HN 0.737 nan 8.310 nan 0.000 0.522 177 S N 1.799 117.662 115.700 0.272 0.000 2.647 177 S HA 0.592 5.062 4.470 -0.000 0.000 0.300 177 S C -1.115 173.727 174.600 0.403 0.000 1.129 177 S CA -0.536 57.858 58.200 0.324 0.000 1.029 177 S CB 1.164 64.588 63.200 0.372 0.000 1.007 177 S HN 0.816 nan 8.310 nan 0.000 0.484 178 T N 5.491 120.195 114.554 0.251 0.000 2.809 178 T HA 0.416 4.766 4.350 -0.000 0.000 0.296 178 T C -0.604 174.054 174.700 -0.069 0.000 1.015 178 T CA -0.379 61.793 62.100 0.120 0.000 0.954 178 T CB 0.864 69.767 68.868 0.059 0.000 0.950 178 T HN 0.612 nan 8.240 nan 0.000 0.450 179 L N 3.708 124.676 121.223 -0.425 0.000 2.350 179 L HA 0.715 5.054 4.340 -0.000 0.000 0.275 179 L C 0.174 176.839 176.870 -0.341 0.000 1.099 179 L CA 0.407 54.874 54.840 -0.622 0.000 0.808 179 L CB 1.375 42.684 42.059 -1.250 0.000 1.149 179 L HN 0.642 nan 8.230 nan 0.000 0.442 180 T N 6.384 120.810 114.554 -0.213 0.000 3.143 180 T HA 0.637 4.987 4.350 -0.000 0.000 0.312 180 T C -1.193 173.464 174.700 -0.073 0.000 0.986 180 T CA -0.513 61.510 62.100 -0.129 0.000 1.024 180 T CB 0.209 69.022 68.868 -0.092 0.000 1.030 180 T HN 0.708 nan 8.240 nan 0.000 0.448 181 L N 2.302 123.498 121.223 -0.045 0.000 2.415 181 L HA 0.937 5.277 4.340 -0.000 0.000 0.256 181 L C 0.158 177.045 176.870 0.028 0.000 1.010 181 L CA -1.159 53.691 54.840 0.017 0.000 0.826 181 L CB 1.708 43.811 42.059 0.075 0.000 1.405 181 L HN 0.543 nan 8.230 nan 0.000 0.410 182 S N -0.327 115.401 115.700 0.048 0.000 2.576 182 S HA 0.143 4.613 4.470 -0.000 0.000 0.272 182 S C 0.880 175.533 174.600 0.087 0.000 1.352 182 S CA 0.076 58.303 58.200 0.045 0.000 1.021 182 S CB 0.900 64.126 63.200 0.043 0.000 0.887 182 S HN 0.955 nan 8.310 nan 0.000 0.542 183 K N 1.285 121.722 120.400 0.062 0.000 2.001 183 K HA -0.225 4.095 4.320 -0.000 0.000 0.214 183 K C 2.316 178.999 176.600 0.138 0.000 1.050 183 K CA 1.596 57.942 56.287 0.099 0.000 0.934 183 K CB -1.059 31.474 32.500 0.055 0.000 0.718 183 K HN 0.786 nan 8.250 nan 0.000 0.443 184 A N 1.760 124.632 122.820 0.087 0.000 1.903 184 A HA -0.244 4.076 4.320 -0.000 0.000 0.219 184 A C 1.732 179.365 177.584 0.083 0.000 1.191 184 A CA 2.366 54.445 52.037 0.070 0.000 0.638 184 A CB -0.717 18.309 19.000 0.043 0.000 0.823 184 A HN 0.515 nan 8.150 nan 0.000 0.451 185 D N -2.591 117.878 120.400 0.114 0.000 2.317 185 D HA -0.032 4.608 4.640 -0.000 0.000 0.211 185 D C 1.543 178.011 176.300 0.280 0.000 0.966 185 D CA 0.909 54.993 54.000 0.140 0.000 0.876 185 D CB -0.254 40.641 40.800 0.158 0.000 0.927 185 D HN 0.641 nan 8.370 nan 0.000 0.519 186 Y N 2.328 122.728 120.300 0.167 0.000 2.133 186 Y HA -0.122 4.428 4.550 -0.000 0.000 0.287 186 Y C 1.849 177.886 175.900 0.227 0.000 1.134 186 Y CA 1.322 59.559 58.100 0.228 0.000 1.133 186 Y CB 0.020 38.520 38.460 0.066 0.000 0.987 186 Y HN -0.196 nan 8.280 nan 0.000 0.502 187 E N 1.060 121.340 120.200 0.133 0.000 2.501 187 E HA -0.173 4.177 4.350 -0.000 0.000 0.203 187 E C 0.520 177.105 176.600 -0.026 0.000 1.072 187 E CA 1.205 57.618 56.400 0.023 0.000 0.885 187 E CB -0.375 29.368 29.700 0.071 0.000 0.813 187 E HN 0.696 nan 8.360 nan 0.000 0.556 188 K N -0.352 120.014 120.400 -0.058 0.000 3.045 188 K HA 0.331 4.650 4.320 -0.000 0.000 0.211 188 K C -0.657 175.748 176.600 -0.324 0.000 1.141 188 K CA -0.286 55.895 56.287 -0.178 0.000 1.036 188 K CB 0.270 32.638 32.500 -0.220 0.000 0.851 188 K HN -0.061 nan 8.250 nan 0.000 0.462 189 H N -1.447 117.603 119.070 -0.033 0.000 3.068 189 H HA 0.245 4.801 4.556 -0.000 0.000 0.342 189 H C -0.369 174.914 175.328 -0.075 0.000 1.284 189 H CA -1.115 54.880 56.048 -0.089 0.000 1.181 189 H CB 1.858 31.517 29.762 -0.172 0.000 1.898 189 H HN -0.123 nan 8.280 nan 0.000 0.540 190 K N 0.752 121.153 120.400 0.001 0.000 2.324 190 K HA 0.253 4.573 4.320 -0.000 0.000 0.222 190 K C 0.041 176.640 176.600 -0.001 0.000 1.107 190 K CA 0.466 56.764 56.287 0.018 0.000 0.873 190 K CB 0.722 33.224 32.500 0.003 0.000 1.270 190 K HN 0.305 nan 8.250 nan 0.000 0.456 191 V N 2.376 122.211 119.914 -0.133 0.000 2.583 191 V HA 0.139 4.259 4.120 -0.000 0.000 0.287 191 V C -0.786 175.052 176.094 -0.427 0.000 1.051 191 V CA -0.259 61.939 62.300 -0.169 0.000 1.010 191 V CB 0.591 32.339 31.823 -0.125 0.000 0.988 191 V HN 0.137 nan 8.190 nan 0.000 0.478 192 Y N 2.585 122.645 120.300 -0.400 0.000 2.361 192 Y HA 0.728 5.278 4.550 -0.000 0.000 0.337 192 Y C 0.207 175.984 175.900 -0.206 0.000 0.965 192 Y CA -0.389 57.489 58.100 -0.369 0.000 1.091 192 Y CB 2.093 40.075 38.460 -0.795 0.000 1.182 192 Y HN 0.736 nan 8.280 nan 0.000 0.450 193 A N 1.875 124.755 122.820 0.099 0.000 2.549 193 A HA 0.679 4.999 4.320 -0.000 0.000 0.297 193 A C -1.731 175.789 177.584 -0.107 0.000 1.061 193 A CA -0.694 51.354 52.037 0.017 0.000 0.690 193 A CB 1.176 20.140 19.000 -0.059 0.000 1.287 193 A HN 0.790 nan 8.150 nan 0.000 0.402 194 c N 1.335 119.758 118.600 -0.295 0.000 2.319 194 c HA 0.733 5.303 4.570 -0.000 0.000 0.323 194 c C -0.312 173.551 174.090 -0.378 0.000 1.277 194 c CA -0.229 55.715 56.329 -0.641 0.000 1.517 194 c CB 0.162 42.245 42.510 -0.711 0.000 2.206 194 c HN 0.858 nan 8.230 nan 0.000 0.486 195 E N 4.615 124.600 120.200 -0.358 0.000 2.207 195 E HA 0.462 4.812 4.350 -0.000 0.000 0.250 195 E C -1.300 175.180 176.600 -0.199 0.000 0.890 195 E CA -0.187 56.078 56.400 -0.225 0.000 0.749 195 E CB 1.496 31.091 29.700 -0.175 0.000 1.193 195 E HN 0.588 nan 8.360 nan 0.000 0.423 196 V N 3.470 123.277 119.914 -0.179 0.000 2.472 196 V HA 0.440 4.560 4.120 -0.000 0.000 0.290 196 V C -0.319 175.697 176.094 -0.130 0.000 1.037 196 V CA -0.092 62.108 62.300 -0.167 0.000 0.908 196 V CB 2.027 33.740 31.823 -0.183 0.000 0.985 196 V HN 0.695 nan 8.190 nan 0.000 0.454 197 T N 4.120 118.601 114.554 -0.122 0.000 2.928 197 T HA 0.641 4.991 4.350 -0.000 0.000 0.296 197 T C -0.983 173.679 174.700 -0.064 0.000 1.000 197 T CA -0.553 61.495 62.100 -0.087 0.000 0.989 197 T CB 1.409 70.225 68.868 -0.087 0.000 1.005 197 T HN 0.868 nan 8.240 nan 0.000 0.442 198 H N 0.450 119.423 119.070 -0.161 0.000 2.960 198 H HA 0.386 4.942 4.556 -0.000 0.000 0.323 198 H C 0.784 176.051 175.328 -0.102 0.000 1.326 198 H CA -0.584 55.358 56.048 -0.176 0.000 1.124 198 H CB 1.535 31.144 29.762 -0.255 0.000 1.853 198 H HN 0.475 nan 8.280 nan 0.000 0.536 199 Q N 0.802 120.268 119.800 -0.557 0.000 2.046 199 Q HA 0.023 4.363 4.340 -0.000 0.000 0.200 199 Q C 1.313 177.284 176.000 -0.047 0.000 0.975 199 Q CA 1.311 56.949 55.803 -0.275 0.000 0.836 199 Q CB -0.029 28.514 28.738 -0.324 0.000 0.896 199 Q HN 0.760 nan 8.270 nan 0.000 0.428 200 G N 0.169 109.042 108.800 0.122 0.000 3.279 200 G HA2 0.207 4.166 3.960 -0.000 0.000 0.230 200 G HA3 0.207 4.166 3.960 -0.000 0.000 0.230 200 G C -0.314 174.652 174.900 0.109 0.000 1.230 200 G CA -0.115 45.072 45.100 0.144 0.000 0.891 200 G HN -0.011 nan 8.290 nan 0.000 0.518 201 L N 1.430 122.698 121.223 0.075 0.000 2.316 201 L HA 0.319 4.659 4.340 -0.000 0.000 0.280 201 L C 1.554 178.426 176.870 0.003 0.000 1.006 201 L CA -0.381 54.476 54.840 0.028 0.000 0.836 201 L CB 1.581 43.650 42.059 0.017 0.000 1.221 201 L HN 0.113 nan 8.230 nan 0.000 0.418 202 S N 0.902 116.600 115.700 -0.004 0.000 2.465 202 S HA -0.002 4.468 4.470 -0.000 0.000 0.241 202 S C 0.509 175.096 174.600 -0.021 0.000 1.000 202 S CA 0.661 58.854 58.200 -0.012 0.000 0.964 202 S CB -0.377 62.816 63.200 -0.010 0.000 0.763 202 S HN 0.585 nan 8.310 nan 0.000 0.512 203 S N 1.483 117.167 115.700 -0.027 0.000 2.543 203 S HA 0.487 4.956 4.470 -0.000 0.000 0.273 203 S C -3.185 171.388 174.600 -0.045 0.000 1.152 203 S CA -1.463 56.716 58.200 -0.035 0.000 0.910 203 S CB 1.478 64.658 63.200 -0.033 0.000 1.105 203 S HN 0.135 nan 8.310 nan 0.000 0.465 204 P HA -0.072 nan 4.420 nan 0.000 0.257 204 P C -0.618 176.637 177.300 -0.075 0.000 1.144 204 P CA 0.150 63.209 63.100 -0.069 0.000 0.761 204 P CB 0.043 31.701 31.700 -0.070 0.000 0.734 205 V N 4.914 124.774 119.914 -0.090 0.000 2.530 205 V HA 0.163 4.283 4.120 -0.000 0.000 0.282 205 V C 0.970 176.998 176.094 -0.111 0.000 1.048 205 V CA 0.425 62.666 62.300 -0.098 0.000 0.997 205 V CB 1.117 32.871 31.823 -0.114 0.000 0.987 205 V HN 0.568 nan 8.190 nan 0.000 0.477 206 T N 5.427 119.924 114.554 -0.096 0.000 2.797 206 T HA 0.532 4.882 4.350 -0.000 0.000 0.279 206 T C -0.439 174.212 174.700 -0.082 0.000 0.991 206 T CA -0.616 61.424 62.100 -0.099 0.000 0.979 206 T CB 1.233 70.053 68.868 -0.080 0.000 0.943 206 T HN 0.532 nan 8.240 nan 0.000 0.444 207 K N 2.199 122.549 120.400 -0.085 0.000 2.463 207 K HA 0.667 4.987 4.320 -0.000 0.000 0.255 207 K C -0.787 175.819 176.600 0.009 0.000 0.942 207 K CA -0.487 55.776 56.287 -0.039 0.000 0.814 207 K CB 1.317 33.783 32.500 -0.058 0.000 1.122 207 K HN 0.715 nan 8.250 nan 0.000 0.425 208 S N 2.121 117.857 115.700 0.059 0.000 2.638 208 S HA 0.868 5.338 4.470 -0.000 0.000 0.274 208 S C -1.198 173.515 174.600 0.190 0.000 1.157 208 S CA -0.854 57.391 58.200 0.075 0.000 0.826 208 S CB 0.996 64.194 63.200 -0.004 0.000 1.139 208 S HN 0.479 nan 8.310 nan 0.000 0.474 209 F N -0.602 119.443 119.950 0.158 0.000 2.686 209 F HA 0.797 5.324 4.527 -0.000 0.000 0.311 209 F C -1.214 174.697 175.800 0.186 0.000 1.128 209 F CA -1.044 57.045 58.000 0.149 0.000 0.946 209 F CB 0.415 39.502 39.000 0.144 0.000 1.336 209 F HN 0.596 nan 8.300 nan 0.000 0.457 210 N N 0.620 119.554 118.700 0.390 0.000 2.482 210 N HA 0.749 5.489 4.740 -0.000 0.000 0.279 210 N C -1.563 174.200 175.510 0.422 0.000 1.182 210 N CA -0.602 52.615 53.050 0.279 0.000 0.969 210 N CB 0.787 39.376 38.487 0.171 0.000 1.201 210 N HN 0.721 nan 8.380 nan 0.000 0.523 211 R N -0.716 119.933 120.500 0.248 0.000 1.609 211 R HA -0.072 4.267 4.340 -0.000 0.000 0.404 211 R C -0.765 175.550 176.300 0.025 0.000 1.220 211 R CA 0.310 56.504 56.100 0.157 0.000 0.839 211 R CB -1.583 28.812 30.300 0.159 0.000 2.757 211 R HN 0.769 nan 8.270 nan 0.000 0.495 212 G N 2.551 111.249 108.800 -0.169 0.000 3.963 212 G HA2 0.374 4.333 3.960 -0.000 0.000 0.315 212 G HA3 0.374 4.333 3.960 -0.000 0.000 0.315 212 G C -0.162 174.643 174.900 -0.159 0.000 1.254 212 G CA 0.020 44.773 45.100 -0.579 0.000 1.395 212 G HN 0.504 nan 8.290 nan 0.000 0.538 213 E N 0.963 121.134 120.200 -0.050 0.000 2.721 213 E HA 0.285 4.635 4.350 -0.000 0.000 0.392 213 E C -1.537 175.131 176.600 0.114 0.000 1.068 213 E CA -0.490 55.938 56.400 0.046 0.000 0.744 213 E CB 0.357 30.081 29.700 0.041 0.000 1.593 213 E HN 0.280 nan 8.360 nan 0.000 0.382 214 C N 0.000 119.412 119.300 0.186 0.000 2.653 214 C HA 0.000 4.460 4.460 -0.000 0.000 0.325 214 C CA 0.000 59.134 59.018 0.193 0.000 1.963 214 C CB 0.000 27.970 27.740 0.384 0.000 2.134 214 C HN 0.000 nan 8.230 nan 0.000 0.568