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 2iqx_1_A DATA FIRST_RESID 2 DATA SEQUENCE AADISQWAGP LSLQEVDEPP QHALRVDYGG VTVDELGKVL TPTQVMNRPS DATA SEQUENCE SISWDGLDPG KLYTLVLTDP DAPSRKDPKF REWHHFLVVN MKGNDISSGT DATA SEQUENCE VLSEYVGSGP PKDTGLHRYV WLVYEQEQPL NCDEPILSNK SGDNRGKFKV DATA SEQUENCE EEFRKKYHLG APVAGTCFQA EWDDSVPKLH DQLAG 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.636 177.584 0.087 0.000 1.274 2 A CA 0.000 52.081 52.037 0.073 0.000 0.836 2 A CB 0.000 19.052 19.000 0.087 0.000 0.831 3 A N -0.470 122.417 122.820 0.112 0.000 2.292 3 A HA 0.530 4.850 4.320 -0.000 0.000 0.265 3 A C -0.143 177.511 177.584 0.117 0.000 1.133 3 A CA 0.765 52.876 52.037 0.123 0.000 0.807 3 A CB -0.082 19.015 19.000 0.161 0.000 1.102 3 A HN 0.946 nan 8.150 nan 0.000 0.502 4 D N -0.068 120.403 120.400 0.119 0.000 2.485 4 D HA 0.316 4.956 4.640 -0.000 0.000 0.221 4 D C 0.849 177.235 176.300 0.143 0.000 1.112 4 D CA -0.245 53.821 54.000 0.110 0.000 0.911 4 D CB -0.263 40.591 40.800 0.089 0.000 1.019 4 D HN 0.361 nan 8.370 nan 0.000 0.516 5 I N 1.726 122.383 120.570 0.144 0.000 2.502 5 I HA -0.291 3.878 4.170 -0.000 0.000 0.258 5 I C 2.055 178.274 176.117 0.169 0.000 1.172 5 I CA 1.055 62.459 61.300 0.173 0.000 1.430 5 I CB -0.175 37.858 38.000 0.055 0.000 1.086 5 I HN 0.391 nan 8.210 nan 0.000 0.440 6 S N 0.104 115.874 115.700 0.117 0.000 2.469 6 S HA -0.174 4.296 4.470 -0.000 0.000 0.238 6 S C 1.626 176.302 174.600 0.127 0.000 0.998 6 S CA 0.737 58.997 58.200 0.100 0.000 0.957 6 S CB -0.126 63.114 63.200 0.068 0.000 0.764 6 S HN 0.445 nan 8.310 nan 0.000 0.514 7 Q N -0.499 119.391 119.800 0.150 0.000 2.246 7 Q HA 0.157 4.497 4.340 -0.000 0.000 0.202 7 Q C 1.097 177.197 176.000 0.167 0.000 0.883 7 Q CA -0.247 55.634 55.803 0.130 0.000 0.952 7 Q CB -0.400 28.395 28.738 0.094 0.000 1.078 7 Q HN 0.764 nan 8.270 nan 0.000 0.493 8 W N 1.316 122.632 121.300 0.026 0.000 2.304 8 W HA -0.215 4.445 4.660 -0.000 0.000 0.315 8 W C 1.018 177.551 176.519 0.023 0.000 1.233 8 W CA 2.092 59.453 57.345 0.026 0.000 1.261 8 W CB 0.053 29.525 29.460 0.021 0.000 1.150 8 W HN 0.118 nan 8.180 nan 0.000 0.494 9 A N 0.337 123.275 122.820 0.197 0.000 2.411 9 A HA 0.358 4.678 4.320 -0.000 0.000 0.251 9 A C 0.938 178.543 177.584 0.035 0.000 1.317 9 A CA 0.600 52.694 52.037 0.093 0.000 0.904 9 A CB -1.031 18.051 19.000 0.137 0.000 0.993 9 A HN 0.174 nan 8.150 nan 0.000 0.504 10 G N 0.079 108.889 108.800 0.017 0.000 2.546 10 G HA2 0.342 4.302 3.960 -0.000 0.000 0.239 10 G HA3 0.342 4.302 3.960 -0.000 0.000 0.239 10 G C -1.131 173.757 174.900 -0.021 0.000 1.476 10 G CA -0.472 44.632 45.100 0.008 0.000 1.064 10 G HN 0.136 nan 8.290 nan 0.000 0.561 11 P HA -0.067 nan 4.420 nan 0.000 0.218 11 P C 1.911 179.180 177.300 -0.052 0.000 1.146 11 P CA 0.860 63.945 63.100 -0.025 0.000 0.813 11 P CB 0.036 31.729 31.700 -0.011 0.000 0.778 12 L N -1.843 119.334 121.223 -0.078 0.000 2.291 12 L HA -0.045 4.295 4.340 -0.000 0.000 0.214 12 L C 0.746 177.510 176.870 -0.176 0.000 1.120 12 L CA 0.555 55.317 54.840 -0.131 0.000 0.799 12 L CB -0.906 41.053 42.059 -0.167 0.000 0.925 12 L HN -0.097 nan 8.230 nan 0.000 0.446 13 S N -0.026 115.583 115.700 -0.151 0.000 3.549 13 S HA -0.190 4.280 4.470 -0.000 0.000 0.366 13 S C 1.064 175.536 174.600 -0.212 0.000 1.012 13 S CA 0.275 58.395 58.200 -0.134 0.000 1.141 13 S CB -1.785 61.365 63.200 -0.084 0.000 0.910 13 S HN 0.362 nan 8.310 nan 0.000 0.471 14 L N 0.684 121.649 121.223 -0.429 0.000 2.456 14 L HA -0.147 4.193 4.340 -0.000 0.000 0.224 14 L C 2.763 179.472 176.870 -0.268 0.000 1.148 14 L CA 1.265 55.721 54.840 -0.640 0.000 0.825 14 L CB -0.406 40.724 42.059 -1.549 0.000 0.937 14 L HN 0.597 nan 8.230 nan 0.000 0.450 15 Q N 0.687 120.459 119.800 -0.047 0.000 2.439 15 Q HA -0.221 4.119 4.340 -0.000 0.000 0.211 15 Q C 1.197 177.257 176.000 0.099 0.000 0.978 15 Q CA 1.345 57.254 55.803 0.176 0.000 0.897 15 Q CB -0.318 28.521 28.738 0.168 0.000 0.956 15 Q HN 0.600 nan 8.270 nan 0.000 0.483 16 E N 0.453 120.666 120.200 0.021 0.000 2.268 16 E HA -0.062 4.288 4.350 -0.000 0.000 0.195 16 E C 1.862 178.485 176.600 0.039 0.000 0.995 16 E CA 1.111 57.519 56.400 0.013 0.000 0.836 16 E CB 0.263 29.946 29.700 -0.028 0.000 0.763 16 E HN 0.249 nan 8.360 nan 0.000 0.491 17 V N 0.220 120.173 119.914 0.064 0.000 2.391 17 V HA 0.026 4.146 4.120 -0.000 0.000 0.237 17 V C 0.729 176.945 176.094 0.204 0.000 1.046 17 V CA 0.846 63.219 62.300 0.123 0.000 1.053 17 V CB 0.118 32.014 31.823 0.120 0.000 0.704 17 V HN 0.116 nan 8.190 nan 0.000 0.475 18 D N -1.935 118.656 120.400 0.319 0.000 2.677 18 D HA 0.257 4.897 4.640 -0.000 0.000 0.298 18 D C -1.099 175.426 176.300 0.375 0.000 1.250 18 D CA -0.600 53.593 54.000 0.321 0.000 0.888 18 D CB 1.345 42.350 40.800 0.342 0.000 1.397 18 D HN -0.015 nan 8.370 nan 0.000 0.461 19 E N 0.744 121.061 120.200 0.194 0.000 2.437 19 E HA 0.220 4.570 4.350 -0.000 0.000 0.263 19 E C -2.069 174.393 176.600 -0.229 0.000 1.030 19 E CA -1.179 55.257 56.400 0.060 0.000 0.934 19 E CB -0.282 29.426 29.700 0.013 0.000 0.943 19 E HN 0.157 nan 8.360 nan 0.000 0.444 20 P HA 0.029 nan 4.420 nan 0.000 0.264 20 P C -2.317 174.528 177.300 -0.759 0.000 1.183 20 P CA -0.547 61.934 63.100 -1.031 0.000 0.763 20 P CB -0.117 31.304 31.700 -0.465 0.000 0.807 21 P HA 0.124 nan 4.420 nan 0.000 0.274 21 P C 0.581 177.633 177.300 -0.413 0.000 1.256 21 P CA -0.058 62.691 63.100 -0.585 0.000 0.795 21 P CB 0.545 31.894 31.700 -0.586 0.000 1.038 22 Q N -0.908 118.678 119.800 -0.356 0.000 2.269 22 Q HA -0.011 4.329 4.340 -0.000 0.000 0.201 22 Q C 0.191 175.805 176.000 -0.645 0.000 0.946 22 Q CA 1.068 56.594 55.803 -0.463 0.000 0.877 22 Q CB 0.030 28.488 28.738 -0.468 0.000 0.963 22 Q HN 0.552 nan 8.270 nan 0.000 0.472 23 H N -1.576 117.441 119.070 -0.087 0.000 2.895 23 H HA 0.508 5.064 4.556 -0.000 0.000 0.373 23 H C -1.121 174.192 175.328 -0.025 0.000 1.174 23 H CA -0.906 55.138 56.048 -0.008 0.000 1.144 23 H CB 1.510 31.332 29.762 0.101 0.000 1.793 23 H HN 0.069 nan 8.280 nan 0.000 0.551 24 A N 1.973 124.893 122.820 0.168 0.000 2.363 24 A HA 0.318 4.638 4.320 -0.000 0.000 0.270 24 A C -0.255 177.419 177.584 0.150 0.000 1.121 24 A CA -0.405 51.713 52.037 0.134 0.000 0.800 24 A CB 0.043 19.124 19.000 0.136 0.000 1.052 24 A HN 0.414 nan 8.150 nan 0.000 0.493 25 L N 2.999 124.292 121.223 0.117 0.000 2.260 25 L HA 0.383 4.723 4.340 -0.000 0.000 0.289 25 L C 0.633 177.550 176.870 0.079 0.000 1.057 25 L CA -0.118 54.782 54.840 0.099 0.000 0.811 25 L CB 0.686 42.758 42.059 0.022 0.000 1.184 25 L HN 0.750 nan 8.230 nan 0.000 0.429 26 R N 4.423 124.963 120.500 0.067 0.000 2.298 26 R HA 0.564 4.904 4.340 -0.000 0.000 0.310 26 R C -1.562 174.680 176.300 -0.096 0.000 1.068 26 R CA -0.425 55.678 56.100 0.005 0.000 0.957 26 R CB 0.802 31.104 30.300 0.002 0.000 1.003 26 R HN 0.575 nan 8.270 nan 0.000 0.454 27 V N 4.634 124.456 119.914 -0.154 0.000 2.487 27 V HA 0.275 4.395 4.120 -0.000 0.000 0.298 27 V C -0.766 175.156 176.094 -0.286 0.000 1.028 27 V CA -0.830 61.258 62.300 -0.354 0.000 0.860 27 V CB 1.983 33.452 31.823 -0.590 0.000 0.991 27 V HN 0.790 nan 8.190 nan 0.000 0.427 28 D N 3.383 123.578 120.400 -0.341 0.000 2.425 28 D HA 0.325 4.964 4.640 -0.000 0.000 0.240 28 D C -0.934 175.174 176.300 -0.320 0.000 1.080 28 D CA -0.223 53.638 54.000 -0.231 0.000 0.836 28 D CB 1.922 42.633 40.800 -0.148 0.000 1.125 28 D HN 0.505 nan 8.370 nan 0.000 0.525 29 Y N 0.837 121.055 120.300 -0.136 0.000 2.767 29 Y HA 0.291 4.841 4.550 -0.000 0.000 0.354 29 Y C 1.491 177.323 175.900 -0.114 0.000 1.292 29 Y CA -0.569 57.447 58.100 -0.139 0.000 1.749 29 Y CB 0.429 38.796 38.460 -0.155 0.000 1.841 29 Y HN 0.600 nan 8.280 nan 0.000 0.454 30 G N 1.083 109.873 108.800 -0.018 0.000 2.172 30 G HA2 0.002 3.962 3.960 -0.000 0.000 0.244 30 G HA3 0.002 3.962 3.960 -0.000 0.000 0.244 30 G C 1.041 175.934 174.900 -0.012 0.000 0.743 30 G CA 0.753 45.839 45.100 -0.024 0.000 1.146 30 G HN 1.259 nan 8.290 nan 0.000 0.327 31 G N -0.781 108.008 108.800 -0.018 0.000 2.397 31 G HA2 -0.095 3.865 3.960 -0.000 0.000 0.211 31 G HA3 -0.095 3.865 3.960 -0.000 0.000 0.211 31 G C 0.488 175.383 174.900 -0.008 0.000 1.077 31 G CA 0.223 45.314 45.100 -0.015 0.000 0.649 31 G HN 1.711 nan 8.290 nan 0.000 0.511 32 V N 2.695 122.612 119.914 0.006 0.000 2.432 32 V HA 0.635 4.755 4.120 -0.000 0.000 0.275 32 V C 0.492 176.607 176.094 0.035 0.000 1.043 32 V CA 0.362 62.668 62.300 0.009 0.000 0.925 32 V CB 1.375 33.188 31.823 -0.016 0.000 0.985 32 V HN 0.400 nan 8.190 nan 0.000 0.466 33 T N 3.985 118.553 114.554 0.023 0.000 2.918 33 T HA 0.457 4.807 4.350 -0.000 0.000 0.286 33 T C -0.201 174.532 174.700 0.054 0.000 1.026 33 T CA -0.393 61.721 62.100 0.023 0.000 1.031 33 T CB 1.839 70.712 68.868 0.009 0.000 1.046 33 T HN 0.318 nan 8.240 nan 0.000 0.479 34 V N 3.802 123.760 119.914 0.072 0.000 2.258 34 V HA 0.203 4.323 4.120 -0.000 0.000 0.258 34 V C 0.333 176.493 176.094 0.110 0.000 1.121 34 V CA -0.499 61.881 62.300 0.133 0.000 0.942 34 V CB -0.045 31.917 31.823 0.232 0.000 1.170 34 V HN 0.960 nan 8.190 nan 0.000 0.487 35 D N 1.451 121.906 120.400 0.091 0.000 2.440 35 D HA 0.165 4.805 4.640 -0.000 0.000 0.216 35 D C 0.307 176.661 176.300 0.089 0.000 1.150 35 D CA -0.086 53.961 54.000 0.078 0.000 0.832 35 D CB 0.692 41.523 40.800 0.051 0.000 0.992 35 D HN 0.548 nan 8.370 nan 0.000 0.502 36 E N 0.065 120.332 120.200 0.112 0.000 2.321 36 E HA 0.291 4.641 4.350 -0.000 0.000 0.278 36 E C -1.399 175.284 176.600 0.139 0.000 0.902 36 E CA -1.085 55.381 56.400 0.111 0.000 0.758 36 E CB 2.086 31.840 29.700 0.090 0.000 1.213 36 E HN -0.040 nan 8.360 nan 0.000 0.426 37 L N 3.573 124.877 121.223 0.135 0.000 2.597 37 L HA 0.222 4.562 4.340 -0.000 0.000 0.271 37 L C 1.068 178.004 176.870 0.109 0.000 1.157 37 L CA 2.176 57.100 54.840 0.139 0.000 0.928 37 L CB 0.060 42.199 42.059 0.132 0.000 1.216 37 L HN 0.863 nan 8.230 nan 0.000 0.481 38 G N 2.852 111.729 108.800 0.128 0.000 2.141 38 G HA2 -0.311 3.648 3.960 -0.000 0.000 0.242 38 G HA3 -0.311 3.648 3.960 -0.000 0.000 0.242 38 G C 0.546 175.538 174.900 0.153 0.000 0.982 38 G CA 0.253 45.419 45.100 0.110 0.000 0.662 38 G HN 0.740 nan 8.290 nan 0.000 0.527 39 K N 0.710 121.220 120.400 0.184 0.000 2.511 39 K HA 0.293 4.613 4.320 -0.000 0.000 0.280 39 K C 0.632 177.357 176.600 0.208 0.000 1.008 39 K CA -0.088 56.301 56.287 0.169 0.000 1.050 39 K CB 0.335 32.929 32.500 0.155 0.000 0.889 39 K HN 0.083 nan 8.250 nan 0.000 0.484 40 V N 7.011 127.014 119.914 0.148 0.000 2.455 40 V HA 0.219 4.339 4.120 -0.000 0.000 0.273 40 V C 0.290 176.444 176.094 0.100 0.000 1.045 40 V CA -0.297 62.092 62.300 0.148 0.000 0.976 40 V CB 0.389 32.275 31.823 0.105 0.000 0.993 40 V HN 0.625 nan 8.190 nan 0.000 0.475 41 L N 3.883 125.167 121.223 0.102 0.000 2.301 41 L HA 0.668 5.008 4.340 -0.000 0.000 0.264 41 L C 0.448 177.289 176.870 -0.049 0.000 1.016 41 L CA -0.743 54.075 54.840 -0.037 0.000 0.821 41 L CB 2.517 44.439 42.059 -0.229 0.000 1.346 41 L HN 0.676 nan 8.230 nan 0.000 0.429 42 T N -3.106 111.380 114.554 -0.114 0.000 2.909 42 T HA 0.291 4.641 4.350 -0.000 0.000 0.289 42 T C -2.105 172.476 174.700 -0.197 0.000 1.005 42 T CA -1.734 60.291 62.100 -0.124 0.000 1.084 42 T CB 1.567 70.362 68.868 -0.122 0.000 0.975 42 T HN 0.299 nan 8.240 nan 0.000 0.509 43 P HA -0.084 nan 4.420 nan 0.000 0.217 43 P C 1.596 178.746 177.300 -0.250 0.000 1.148 43 P CA 1.081 64.032 63.100 -0.249 0.000 0.828 43 P CB -0.153 31.390 31.700 -0.262 0.000 0.783 44 T N -0.413 114.007 114.554 -0.223 0.000 2.720 44 T HA -0.213 4.137 4.350 -0.000 0.000 0.268 44 T C 1.731 176.314 174.700 -0.196 0.000 1.037 44 T CA 1.348 63.335 62.100 -0.188 0.000 1.144 44 T CB -0.738 68.035 68.868 -0.158 0.000 0.864 44 T HN 0.350 nan 8.240 nan 0.000 0.444 45 Q N 0.569 120.228 119.800 -0.235 0.000 2.291 45 Q HA -0.033 4.307 4.340 -0.000 0.000 0.206 45 Q C 2.009 177.734 176.000 -0.459 0.000 0.976 45 Q CA 1.092 56.727 55.803 -0.279 0.000 0.875 45 Q CB -0.138 28.435 28.738 -0.275 0.000 0.927 45 Q HN 0.599 nan 8.270 nan 0.000 0.450 46 V N -4.598 114.988 119.914 -0.546 0.000 3.159 46 V HA 0.179 4.299 4.120 -0.000 0.000 0.333 46 V C 1.358 177.315 176.094 -0.229 0.000 1.424 46 V CA -0.149 61.665 62.300 -0.810 0.000 1.125 46 V CB 0.237 31.390 31.823 -1.117 0.000 1.075 46 V HN 0.129 nan 8.190 nan 0.000 0.482 47 M N 1.295 120.815 119.600 -0.134 0.000 2.267 47 M HA 0.059 4.539 4.480 -0.000 0.000 0.263 47 M C 0.677 177.090 176.300 0.188 0.000 1.063 47 M CA 1.316 56.613 55.300 -0.004 0.000 1.090 47 M CB -0.695 31.870 32.600 -0.057 0.000 1.392 47 M HN 0.576 nan 8.290 nan 0.000 0.422 48 N N -0.333 118.445 118.700 0.130 0.000 2.471 48 N HA 0.222 4.962 4.740 -0.000 0.000 0.288 48 N C -0.276 175.050 175.510 -0.307 0.000 1.220 48 N CA -0.581 52.496 53.050 0.045 0.000 0.893 48 N CB 1.342 39.819 38.487 -0.018 0.000 1.256 48 N HN 0.069 nan 8.380 nan 0.000 0.534 49 R N 1.443 121.526 120.500 -0.695 0.000 2.583 49 R HA 0.049 4.389 4.340 -0.000 0.000 0.274 49 R C -1.955 174.074 176.300 -0.453 0.000 0.998 49 R CA -0.618 54.916 56.100 -0.943 0.000 1.081 49 R CB 0.066 30.009 30.300 -0.595 0.000 0.940 49 R HN 0.352 nan 8.270 nan 0.000 0.413 50 P HA -0.054 nan 4.420 nan 0.000 0.268 50 P C -0.110 176.974 177.300 -0.359 0.000 1.208 50 P CA 0.116 62.810 63.100 -0.676 0.000 0.777 50 P CB 0.928 32.054 31.700 -0.956 0.000 0.875 51 S N 0.131 115.664 115.700 -0.278 0.000 2.470 51 S HA 0.083 4.553 4.470 -0.000 0.000 0.225 51 S C 0.757 175.259 174.600 -0.162 0.000 1.006 51 S CA 0.492 58.590 58.200 -0.170 0.000 0.934 51 S CB -0.455 62.675 63.200 -0.116 0.000 0.778 51 S HN 0.785 nan 8.310 nan 0.000 0.517 52 S N 0.558 116.130 115.700 -0.214 0.000 2.565 52 S HA 0.658 5.128 4.470 -0.000 0.000 0.274 52 S C -1.145 173.322 174.600 -0.222 0.000 1.144 52 S CA -1.054 57.041 58.200 -0.176 0.000 0.849 52 S CB 0.787 63.909 63.200 -0.129 0.000 1.103 52 S HN 0.855 nan 8.310 nan 0.000 0.455 53 I N -0.357 120.117 120.570 -0.160 0.000 2.865 53 I HA 0.960 5.130 4.170 -0.000 0.000 0.302 53 I C -0.704 175.395 176.117 -0.031 0.000 1.140 53 I CA -0.759 60.463 61.300 -0.129 0.000 1.021 53 I CB 2.150 40.075 38.000 -0.125 0.000 1.233 53 I HN 1.109 nan 8.210 nan 0.000 0.427 54 S N 2.507 118.239 115.700 0.054 0.000 2.595 54 S HA 0.800 5.269 4.470 -0.000 0.000 0.270 54 S C -1.774 172.940 174.600 0.189 0.000 1.145 54 S CA -0.809 57.371 58.200 -0.034 0.000 0.825 54 S CB 1.097 64.198 63.200 -0.165 0.000 1.107 54 S HN 1.354 nan 8.310 nan 0.000 0.461 55 W N -0.134 121.073 121.300 -0.155 0.000 3.153 55 W HA 0.685 5.345 4.660 -0.000 0.000 0.316 55 W C -1.871 174.522 176.519 -0.210 0.000 1.255 55 W CA -0.721 56.535 57.345 -0.148 0.000 1.192 55 W CB -0.004 29.379 29.460 -0.127 0.000 1.400 55 W HN 0.510 nan 8.180 nan 0.000 0.568 56 D N 0.970 121.286 120.400 -0.140 0.000 2.414 56 D HA 0.402 5.042 4.640 -0.000 0.000 0.242 56 D C 1.215 177.203 176.300 -0.521 0.000 1.129 56 D CA 1.893 55.689 54.000 -0.339 0.000 0.885 56 D CB 1.210 41.858 40.800 -0.254 0.000 1.198 56 D HN 1.138 nan 8.370 nan 0.000 0.437 57 G N 1.118 109.694 108.800 -0.374 0.000 2.175 57 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.244 57 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.244 57 G C 0.363 175.142 174.900 -0.201 0.000 0.982 57 G CA 0.107 45.080 45.100 -0.211 0.000 0.641 57 G HN 0.532 nan 8.290 nan 0.000 0.527 58 L N 2.053 122.893 121.223 -0.638 0.000 2.660 58 L HA 0.448 4.788 4.340 -0.000 0.000 0.272 58 L C -0.044 176.655 176.870 -0.284 0.000 1.194 58 L CA 0.032 54.363 54.840 -0.847 0.000 0.945 58 L CB 0.506 41.726 42.059 -1.397 0.000 1.212 58 L HN 0.201 nan 8.230 nan 0.000 0.490 59 D N 7.630 128.055 120.400 0.043 0.000 2.329 59 D HA 0.297 4.937 4.640 -0.000 0.000 0.232 59 D C -1.809 174.571 176.300 0.133 0.000 1.088 59 D CA -1.988 52.076 54.000 0.107 0.000 0.835 59 D CB 1.855 42.763 40.800 0.181 0.000 1.078 59 D HN 0.419 nan 8.370 nan 0.000 0.495 60 P HA -0.009 nan 4.420 nan 0.000 0.222 60 P C 1.056 178.390 177.300 0.057 0.000 1.147 60 P CA 0.485 63.605 63.100 0.033 0.000 0.790 60 P CB 0.361 32.055 31.700 -0.011 0.000 0.780 61 G N -0.662 108.167 108.800 0.048 0.000 3.042 61 G HA2 0.013 3.972 3.960 -0.000 0.000 0.212 61 G HA3 0.013 3.972 3.960 -0.000 0.000 0.212 61 G C 0.672 175.578 174.900 0.009 0.000 1.166 61 G CA -0.047 45.069 45.100 0.027 0.000 0.767 61 G HN 0.256 nan 8.290 nan 0.000 0.546 62 K N -0.281 120.124 120.400 0.007 0.000 2.168 62 K HA 0.627 4.947 4.320 -0.000 0.000 0.239 62 K C -0.703 175.766 176.600 -0.217 0.000 0.999 62 K CA -0.652 55.541 56.287 -0.157 0.000 0.900 62 K CB 1.740 34.035 32.500 -0.341 0.000 1.111 62 K HN -0.045 nan 8.250 nan 0.000 0.452 63 L N 2.057 123.091 121.223 -0.316 0.000 2.317 63 L HA 0.453 4.793 4.340 -0.000 0.000 0.281 63 L C -1.038 175.625 176.870 -0.345 0.000 1.024 63 L CA -0.784 53.941 54.840 -0.192 0.000 0.810 63 L CB 0.516 42.531 42.059 -0.073 0.000 1.240 63 L HN 0.514 nan 8.230 nan 0.000 0.427 64 Y N 0.197 120.582 120.300 0.142 0.000 2.570 64 Y HA 0.488 5.038 4.550 0.000 0.000 0.345 64 Y C 0.200 176.186 175.900 0.144 0.000 1.014 64 Y CA -0.818 57.381 58.100 0.165 0.000 1.063 64 Y CB 2.415 41.010 38.460 0.225 0.000 1.272 64 Y HN 0.346 nan 8.280 nan 0.000 0.477 65 T N 3.126 117.892 114.554 0.354 0.000 2.823 65 T HA 0.558 4.908 4.350 -0.000 0.000 0.279 65 T C -1.590 173.299 174.700 0.314 0.000 0.998 65 T CA -0.481 61.792 62.100 0.288 0.000 0.994 65 T CB 0.922 69.971 68.868 0.301 0.000 0.960 65 T HN 0.390 nan 8.240 nan 0.000 0.448 66 L N 4.896 126.248 121.223 0.216 0.000 2.365 66 L HA 0.863 5.203 4.340 -0.000 0.000 0.273 66 L C -1.420 175.565 176.870 0.192 0.000 1.000 66 L CA -0.516 54.464 54.840 0.234 0.000 0.819 66 L CB 1.708 43.902 42.059 0.224 0.000 1.284 66 L HN 0.461 nan 8.230 nan 0.000 0.418 67 V N 4.836 124.938 119.914 0.313 0.000 2.888 67 V HA 0.562 4.682 4.120 -0.000 0.000 0.309 67 V C -1.319 174.845 176.094 0.116 0.000 1.114 67 V CA -0.647 61.765 62.300 0.186 0.000 0.940 67 V CB 1.853 33.818 31.823 0.237 0.000 1.021 67 V HN 0.674 nan 8.190 nan 0.000 0.426 68 L N 3.075 124.233 121.223 -0.107 0.000 2.376 68 L HA 0.905 5.245 4.340 -0.000 0.000 0.275 68 L C -0.388 176.453 176.870 -0.049 0.000 0.987 68 L CA 0.407 55.023 54.840 -0.374 0.000 0.828 68 L CB 1.782 43.288 42.059 -0.922 0.000 1.249 68 L HN 0.876 nan 8.230 nan 0.000 0.409 69 T N 2.371 116.939 114.554 0.024 0.000 2.903 69 T HA 0.497 4.847 4.350 -0.000 0.000 0.299 69 T C -1.840 172.928 174.700 0.112 0.000 1.093 69 T CA -0.459 61.750 62.100 0.182 0.000 1.002 69 T CB 1.315 70.330 68.868 0.244 0.000 1.127 69 T HN 0.673 nan 8.240 nan 0.000 0.488 70 D N 3.653 124.180 120.400 0.211 0.000 2.454 70 D HA 0.415 5.055 4.640 -0.000 0.000 0.247 70 D C -1.584 174.747 176.300 0.053 0.000 1.129 70 D CA -2.363 51.624 54.000 -0.020 0.000 0.877 70 D CB 1.941 42.752 40.800 0.019 0.000 1.082 70 D HN 0.203 nan 8.370 nan 0.000 0.537 71 P HA 0.053 nan 4.420 nan 0.000 0.237 71 P C -0.419 176.854 177.300 -0.045 0.000 1.178 71 P CA 0.388 63.485 63.100 -0.006 0.000 0.766 71 P CB 0.486 32.160 31.700 -0.043 0.000 0.876 72 D N 0.213 120.532 120.400 -0.133 0.000 3.035 72 D HA 0.321 4.961 4.640 -0.000 0.000 0.290 72 D C 0.045 176.168 176.300 -0.295 0.000 1.360 72 D CA -0.201 53.642 54.000 -0.263 0.000 0.862 72 D CB 0.492 41.025 40.800 -0.445 0.000 1.078 72 D HN 0.058 nan 8.370 nan 0.000 0.487 73 A N 1.842 124.666 122.820 0.008 0.000 2.271 73 A HA 0.511 4.831 4.320 -0.000 0.000 0.317 73 A C -1.674 176.086 177.584 0.293 0.000 1.245 73 A CA -1.262 50.874 52.037 0.165 0.000 0.857 73 A CB 1.569 20.741 19.000 0.288 0.000 1.175 73 A HN -0.091 nan 8.150 nan 0.000 0.512 74 P HA 0.013 nan 4.420 nan 0.000 0.235 74 P C 0.272 177.612 177.300 0.066 0.000 1.177 74 P CA 0.878 64.095 63.100 0.194 0.000 0.785 74 P CB 0.293 32.114 31.700 0.201 0.000 0.885 75 S N -1.966 113.681 115.700 -0.089 0.000 2.618 75 S HA 0.451 4.921 4.470 -0.000 0.000 0.277 75 S C 0.849 175.295 174.600 -0.256 0.000 1.138 75 S CA -0.885 57.180 58.200 -0.225 0.000 0.844 75 S CB 2.305 65.481 63.200 -0.040 0.000 1.127 75 S HN -0.162 nan 8.310 nan 0.000 0.474 76 R N 0.887 121.226 120.500 -0.268 0.000 2.092 76 R HA -0.010 4.330 4.340 -0.000 0.000 0.231 76 R C 2.076 178.316 176.300 -0.101 0.000 1.119 76 R CA 1.642 57.634 56.100 -0.180 0.000 0.970 76 R CB -0.328 29.884 30.300 -0.146 0.000 0.864 76 R HN 0.777 nan 8.270 nan 0.000 0.440 77 K N -0.053 120.302 120.400 -0.074 0.000 2.026 77 K HA -0.161 4.159 4.320 -0.000 0.000 0.208 77 K C -0.203 176.371 176.600 -0.044 0.000 1.048 77 K CA 1.842 58.101 56.287 -0.047 0.000 0.929 77 K CB 0.104 32.586 32.500 -0.030 0.000 0.713 77 K HN 0.044 nan 8.250 nan 0.000 0.439 78 D N 0.139 120.514 120.400 -0.043 0.000 2.400 78 D HA 0.162 4.802 4.640 -0.000 0.000 0.272 78 D C -2.535 173.745 176.300 -0.034 0.000 1.220 78 D CA -2.061 51.918 54.000 -0.036 0.000 0.897 78 D CB 1.314 42.100 40.800 -0.023 0.000 1.134 78 D HN 0.024 nan 8.370 nan 0.000 0.507 79 P HA 0.119 nan 4.420 nan 0.000 0.218 79 P C 0.449 177.732 177.300 -0.029 0.000 1.793 79 P CA -0.257 62.829 63.100 -0.023 0.000 0.941 79 P CB 0.379 32.057 31.700 -0.037 0.000 1.919 80 K N -0.081 120.269 120.400 -0.084 0.000 2.160 80 K HA -0.107 4.213 4.320 -0.000 0.000 0.206 80 K C 0.536 176.863 176.600 -0.454 0.000 1.047 80 K CA 1.483 57.582 56.287 -0.314 0.000 0.930 80 K CB -0.283 31.921 32.500 -0.492 0.000 0.720 80 K HN 0.342 nan 8.250 nan 0.000 0.450 81 F N 0.501 120.506 119.950 0.092 0.000 2.708 81 F HA 0.186 4.713 4.527 -0.000 0.000 0.300 81 F C 0.515 176.411 175.800 0.161 0.000 1.118 81 F CA -0.799 57.291 58.000 0.150 0.000 1.307 81 F CB 0.250 39.400 39.000 0.250 0.000 0.986 81 F HN -0.190 nan 8.300 nan 0.000 0.522 82 R N 2.482 123.102 120.500 0.199 0.000 2.480 82 R HA 0.068 4.408 4.340 -0.000 0.000 0.303 82 R C -0.463 175.928 176.300 0.152 0.000 0.985 82 R CA 0.417 56.610 56.100 0.155 0.000 1.051 82 R CB 0.249 30.587 30.300 0.063 0.000 0.935 82 R HN 0.327 nan 8.270 nan 0.000 0.410 83 E N 3.738 124.058 120.200 0.199 0.000 2.212 83 E HA 0.104 4.454 4.350 -0.000 0.000 0.270 83 E C -1.433 175.383 176.600 0.360 0.000 0.956 83 E CA -0.705 55.853 56.400 0.263 0.000 0.825 83 E CB 1.164 31.017 29.700 0.254 0.000 1.167 83 E HN 0.556 nan 8.360 nan 0.000 0.400 84 W N 5.484 126.903 121.300 0.198 0.000 2.360 84 W HA 0.074 4.734 4.660 0.000 0.000 0.344 84 W C -0.099 176.490 176.519 0.116 0.000 1.025 84 W CA -0.414 57.014 57.345 0.139 0.000 1.480 84 W CB 0.304 29.810 29.460 0.077 0.000 1.350 84 W HN 0.506 nan 8.180 nan 0.000 0.382 85 H N 2.951 121.917 119.070 -0.174 0.000 2.767 85 H HA 0.114 4.670 4.556 -0.000 0.000 0.316 85 H C 0.311 175.471 175.328 -0.281 0.000 1.059 85 H CA 0.388 56.294 56.048 -0.237 0.000 1.461 85 H CB 0.716 30.018 29.762 -0.766 0.000 1.475 85 H HN 0.591 nan 8.280 nan 0.000 0.531 86 H N 2.754 121.738 119.070 -0.143 0.000 2.520 86 H HA 0.060 4.616 4.556 -0.000 0.000 0.279 86 H C -0.460 174.783 175.328 -0.140 0.000 0.990 86 H CA 0.457 56.417 56.048 -0.147 0.000 1.288 86 H CB 0.627 30.311 29.762 -0.129 0.000 1.446 86 H HN 0.396 nan 8.280 nan 0.000 0.538 87 F N 0.831 120.670 119.950 -0.186 0.000 2.635 87 F HA 0.406 4.934 4.527 0.000 0.000 0.314 87 F C -2.034 173.736 175.800 -0.051 0.000 1.119 87 F CA -1.389 56.577 58.000 -0.057 0.000 1.000 87 F CB 1.664 40.752 39.000 0.146 0.000 1.278 87 F HN -0.175 nan 8.300 nan 0.000 0.446 88 L N 6.588 127.569 121.223 -0.403 0.000 2.661 88 L HA 0.736 5.076 4.340 -0.000 0.000 0.263 88 L C -2.027 174.603 176.870 -0.399 0.000 0.956 88 L CA -0.364 54.254 54.840 -0.369 0.000 0.918 88 L CB 1.648 43.532 42.059 -0.292 0.000 1.280 88 L HN 0.342 nan 8.230 nan 0.000 0.416 89 V N 4.979 124.679 119.914 -0.356 0.000 2.656 89 V HA 0.820 4.940 4.120 -0.000 0.000 0.307 89 V C -0.234 175.840 176.094 -0.033 0.000 1.051 89 V CA -0.515 61.660 62.300 -0.209 0.000 0.893 89 V CB 2.035 33.704 31.823 -0.256 0.000 0.999 89 V HN 0.629 nan 8.190 nan 0.000 0.426 90 V N 1.245 121.161 119.914 0.004 0.000 3.019 90 V HA 0.702 4.822 4.120 -0.000 0.000 0.317 90 V C 0.219 176.336 176.094 0.038 0.000 1.094 90 V CA -0.949 61.375 62.300 0.039 0.000 1.000 90 V CB 1.770 33.595 31.823 0.004 0.000 1.060 90 V HN 0.872 nan 8.190 nan 0.000 0.443 91 N N 0.234 118.960 118.700 0.043 0.000 2.727 91 N HA -0.204 4.535 4.740 -0.000 0.000 0.249 91 N C -0.344 175.211 175.510 0.075 0.000 1.048 91 N CA 1.424 54.497 53.050 0.039 0.000 0.714 91 N CB -1.096 37.397 38.487 0.010 0.000 0.959 91 N HN 1.036 nan 8.380 nan 0.000 0.544 92 M N 0.715 120.394 119.600 0.132 0.000 2.162 92 M HA 0.079 4.559 4.480 -0.000 0.000 0.356 92 M C 0.013 176.444 176.300 0.217 0.000 1.303 92 M CA 0.005 55.409 55.300 0.173 0.000 1.116 92 M CB 0.456 33.188 32.600 0.220 0.000 1.632 92 M HN -0.051 nan 8.290 nan 0.000 0.469 93 K N 5.044 125.541 120.400 0.161 0.000 2.310 93 K HA 0.377 4.697 4.320 -0.000 0.000 0.290 93 K C 0.778 177.496 176.600 0.197 0.000 1.077 93 K CA 0.324 56.703 56.287 0.153 0.000 0.922 93 K CB 0.239 32.791 32.500 0.087 0.000 1.057 93 K HN 1.017 nan 8.250 nan 0.000 0.479 94 G N 3.901 112.892 108.800 0.317 0.000 2.611 94 G HA2 -0.406 3.554 3.960 -0.000 0.000 0.301 94 G HA3 -0.406 3.554 3.960 -0.000 0.000 0.301 94 G C 0.323 175.328 174.900 0.176 0.000 1.233 94 G CA 0.551 45.801 45.100 0.251 0.000 0.993 94 G HN 0.804 nan 8.290 nan 0.000 0.553 95 N N 1.251 119.952 118.700 0.002 0.000 2.238 95 N HA 0.161 4.901 4.740 -0.000 0.000 0.222 95 N C -0.001 175.539 175.510 0.049 0.000 1.133 95 N CA 0.762 53.828 53.050 0.026 0.000 0.854 95 N CB 0.505 38.913 38.487 -0.132 0.000 1.041 95 N HN 0.494 nan 8.380 nan 0.000 0.510 96 D N 1.533 121.974 120.400 0.068 0.000 2.470 96 D HA 0.147 4.787 4.640 -0.000 0.000 0.226 96 D C 1.331 177.689 176.300 0.096 0.000 1.196 96 D CA -0.324 53.712 54.000 0.060 0.000 0.979 96 D CB 0.166 40.996 40.800 0.051 0.000 1.059 96 D HN 0.164 nan 8.370 nan 0.000 0.515 97 I N 1.663 122.296 120.570 0.105 0.000 2.194 97 I HA -0.344 3.826 4.170 -0.000 0.000 0.246 97 I C 2.230 178.435 176.117 0.147 0.000 1.093 97 I CA 1.224 62.618 61.300 0.158 0.000 1.355 97 I CB -0.331 37.793 38.000 0.206 0.000 1.046 97 I HN 0.335 nan 8.210 nan 0.000 0.413 98 S N -0.093 115.673 115.700 0.109 0.000 2.522 98 S HA -0.069 4.401 4.470 -0.000 0.000 0.227 98 S C 1.925 176.572 174.600 0.078 0.000 0.986 98 S CA 0.665 58.923 58.200 0.097 0.000 0.929 98 S CB -0.411 62.830 63.200 0.069 0.000 0.769 98 S HN 0.556 nan 8.310 nan 0.000 0.529 99 S N 1.053 116.797 115.700 0.075 0.000 2.489 99 S HA 0.283 4.753 4.470 -0.000 0.000 0.228 99 S C 1.138 175.777 174.600 0.066 0.000 0.995 99 S CA 0.085 58.324 58.200 0.064 0.000 0.934 99 S CB -0.787 62.450 63.200 0.062 0.000 0.771 99 S HN 0.637 nan 8.310 nan 0.000 0.522 100 G N 0.576 109.424 108.800 0.079 0.000 2.580 100 G HA2 0.473 4.433 3.960 -0.000 0.000 0.278 100 G HA3 0.473 4.433 3.960 -0.000 0.000 0.278 100 G C -0.799 174.130 174.900 0.048 0.000 1.212 100 G CA -0.531 44.608 45.100 0.066 0.000 0.939 100 G HN 0.272 nan 8.290 nan 0.000 0.513 101 T N 0.496 115.068 114.554 0.030 0.000 2.733 101 T HA 0.343 4.693 4.350 -0.000 0.000 0.294 101 T C 0.197 174.900 174.700 0.005 0.000 0.956 101 T CA -0.277 61.836 62.100 0.021 0.000 0.987 101 T CB 1.353 70.227 68.868 0.010 0.000 0.920 101 T HN 0.269 nan 8.240 nan 0.000 0.470 102 V N 6.069 125.996 119.914 0.021 0.000 2.405 102 V HA 0.121 4.240 4.120 -0.000 0.000 0.264 102 V C 1.405 177.496 176.094 -0.005 0.000 1.048 102 V CA -0.019 62.284 62.300 0.005 0.000 0.966 102 V CB 0.122 32.007 31.823 0.103 0.000 1.015 102 V HN 0.875 nan 8.190 nan 0.000 0.477 103 L N 2.984 124.178 121.223 -0.048 0.000 2.131 103 L HA 0.087 4.427 4.340 -0.000 0.000 0.206 103 L C 0.742 177.589 176.870 -0.039 0.000 1.087 103 L CA 0.970 55.791 54.840 -0.032 0.000 0.767 103 L CB 0.047 42.084 42.059 -0.037 0.000 0.917 103 L HN 0.623 nan 8.230 nan 0.000 0.441 104 S N -0.363 115.297 115.700 -0.066 0.000 2.779 104 S HA 0.251 4.721 4.470 -0.000 0.000 0.293 104 S C -0.456 174.179 174.600 0.059 0.000 1.150 104 S CA -0.727 57.419 58.200 -0.090 0.000 1.057 104 S CB 2.130 65.160 63.200 -0.283 0.000 1.021 104 S HN 0.023 nan 8.310 nan 0.000 0.485 105 E N 1.493 121.751 120.200 0.098 0.000 2.418 105 E HA 0.044 4.394 4.350 -0.000 0.000 0.261 105 E C -0.600 176.164 176.600 0.274 0.000 1.070 105 E CA -0.116 56.431 56.400 0.245 0.000 0.931 105 E CB 0.339 30.122 29.700 0.138 0.000 0.954 105 E HN 0.655 nan 8.360 nan 0.000 0.439 106 Y N 2.291 122.694 120.300 0.172 0.000 2.721 106 Y HA 0.032 4.582 4.550 -0.000 0.000 0.329 106 Y C -0.460 175.432 175.900 -0.013 0.000 1.211 106 Y CA 0.329 58.374 58.100 -0.092 0.000 1.512 106 Y CB 0.364 38.464 38.460 -0.599 0.000 1.249 106 Y HN 0.063 nan 8.280 nan 0.000 0.549 107 V N 6.967 126.541 119.914 -0.566 0.000 2.540 107 V HA 0.511 4.631 4.120 -0.000 0.000 0.302 107 V C 0.629 176.387 176.094 -0.559 0.000 1.035 107 V CA -0.550 61.535 62.300 -0.357 0.000 0.873 107 V CB 1.420 33.181 31.823 -0.104 0.000 0.992 107 V HN 1.037 nan 8.190 nan 0.000 0.428 108 G N 2.463 111.069 108.800 -0.323 0.000 2.653 108 G HA2 0.312 4.272 3.960 -0.000 0.000 0.265 108 G HA3 0.312 4.272 3.960 -0.000 0.000 0.265 108 G C 0.144 174.940 174.900 -0.174 0.000 1.237 108 G CA -0.358 44.613 45.100 -0.215 0.000 0.946 108 G HN 0.691 nan 8.290 nan 0.000 0.522 109 S N -0.732 114.751 115.700 -0.361 0.000 2.515 109 S HA 0.392 4.862 4.470 -0.000 0.000 0.285 109 S C 0.795 175.254 174.600 -0.235 0.000 1.265 109 S CA 0.315 58.209 58.200 -0.509 0.000 1.079 109 S CB 1.044 63.750 63.200 -0.824 0.000 0.877 109 S HN 0.992 nan 8.310 nan 0.000 0.493 110 G N 4.424 113.156 108.800 -0.113 0.000 5.001 110 G HA2 0.353 4.313 3.960 -0.000 0.000 0.304 110 G HA3 0.353 4.313 3.960 -0.000 0.000 0.304 110 G C -2.834 172.094 174.900 0.047 0.000 1.400 110 G CA -1.136 43.919 45.100 -0.074 0.000 1.029 110 G HN 0.442 nan 8.290 nan 0.000 0.584 111 P HA 0.231 nan 4.420 nan 0.000 0.271 111 P C -2.795 174.538 177.300 0.054 0.000 1.220 111 P CA -1.322 61.612 63.100 -0.276 0.000 0.768 111 P CB 1.450 32.699 31.700 -0.752 0.000 0.848 112 P HA 0.041 nan 4.420 nan 0.000 0.267 112 P C 0.152 177.509 177.300 0.095 0.000 1.200 112 P CA 0.169 63.324 63.100 0.092 0.000 0.772 112 P CB 0.352 32.081 31.700 0.049 0.000 0.855 113 K N 2.364 122.673 120.400 -0.153 0.000 2.401 113 K HA -0.024 4.296 4.320 -0.000 0.000 0.278 113 K C -0.035 176.433 176.600 -0.220 0.000 1.018 113 K CA 0.170 56.156 56.287 -0.502 0.000 0.981 113 K CB -0.209 31.551 32.500 -1.234 0.000 0.933 113 K HN 0.498 nan 8.250 nan 0.000 0.477 114 D N 2.165 122.490 120.400 -0.126 0.000 2.870 114 D HA -0.134 4.506 4.640 -0.000 0.000 0.228 114 D C 0.184 176.490 176.300 0.011 0.000 1.147 114 D CA 1.626 55.593 54.000 -0.055 0.000 0.757 114 D CB -1.330 39.407 40.800 -0.104 0.000 1.091 114 D HN 0.819 nan 8.370 nan 0.000 0.429 115 T N -3.113 111.490 114.554 0.080 0.000 3.054 115 T HA 0.483 4.833 4.350 -0.000 0.000 0.255 115 T C 1.133 175.932 174.700 0.166 0.000 1.035 115 T CA 0.634 62.815 62.100 0.136 0.000 0.941 115 T CB 1.213 70.234 68.868 0.256 0.000 1.026 115 T HN 0.780 nan 8.240 nan 0.000 0.533 116 G N 1.924 110.810 108.800 0.144 0.000 2.642 116 G HA2 -0.156 3.804 3.960 -0.000 0.000 0.231 116 G HA3 -0.156 3.804 3.960 -0.000 0.000 0.231 116 G C -0.632 174.399 174.900 0.219 0.000 1.338 116 G CA -0.550 44.633 45.100 0.137 0.000 0.883 116 G HN 0.625 nan 8.290 nan 0.000 0.570 117 L N 1.181 122.510 121.223 0.177 0.000 2.380 117 L HA 0.426 4.766 4.340 -0.000 0.000 0.273 117 L C 0.966 177.993 176.870 0.262 0.000 1.138 117 L CA -0.403 54.559 54.840 0.203 0.000 0.832 117 L CB 0.612 42.744 42.059 0.123 0.000 1.124 117 L HN 0.572 nan 8.230 nan 0.000 0.454 118 H N 2.488 121.562 119.070 0.006 0.000 2.573 118 H HA 0.468 5.024 4.556 -0.000 0.000 0.351 118 H C -0.661 174.469 175.328 -0.330 0.000 1.163 118 H CA -1.097 54.839 56.048 -0.187 0.000 1.205 118 H CB 1.853 31.453 29.762 -0.271 0.000 1.605 118 H HN 0.471 nan 8.280 nan 0.000 0.525 119 R N 1.812 122.089 120.500 -0.372 0.000 2.312 119 R HA 0.241 4.581 4.340 -0.000 0.000 0.311 119 R C -1.285 174.561 176.300 -0.758 0.000 1.004 119 R CA -0.493 55.366 56.100 -0.402 0.000 0.902 119 R CB 0.833 30.972 30.300 -0.268 0.000 1.073 119 R HN 0.485 nan 8.270 nan 0.000 0.457 120 Y N 1.671 121.698 120.300 -0.455 0.000 2.388 120 Y HA 0.268 4.818 4.550 -0.000 0.000 0.328 120 Y C -0.255 175.375 175.900 -0.451 0.000 0.963 120 Y CA -0.922 56.796 58.100 -0.636 0.000 1.240 120 Y CB 1.520 39.194 38.460 -1.309 0.000 1.118 120 Y HN 0.212 nan 8.280 nan 0.000 0.484 121 V N 2.683 122.508 119.914 -0.147 0.000 2.370 121 V HA 0.237 4.357 4.120 -0.000 0.000 0.279 121 V C -0.673 175.498 176.094 0.129 0.000 1.029 121 V CA -1.166 61.152 62.300 0.030 0.000 0.870 121 V CB 0.523 32.368 31.823 0.037 0.000 0.984 121 V HN 0.687 nan 8.190 nan 0.000 0.451 122 W N 5.219 126.660 121.300 0.234 0.000 2.433 122 W HA 0.753 5.413 4.660 -0.000 0.000 0.315 122 W C -0.484 176.154 176.519 0.198 0.000 1.087 122 W CA -0.353 57.142 57.345 0.250 0.000 1.205 122 W CB 1.414 31.030 29.460 0.261 0.000 1.288 122 W HN 0.375 nan 8.180 nan 0.000 0.504 123 L N 4.232 125.711 121.223 0.427 0.000 2.431 123 L HA 0.676 5.016 4.340 -0.000 0.000 0.266 123 L C -0.799 176.104 176.870 0.054 0.000 0.978 123 L CA -1.270 53.663 54.840 0.155 0.000 0.822 123 L CB 1.874 44.063 42.059 0.216 0.000 1.310 123 L HN -0.027 nan 8.230 nan 0.000 0.409 124 V N 2.111 121.849 119.914 -0.293 0.000 2.588 124 V HA 0.498 4.618 4.120 -0.000 0.000 0.304 124 V C -1.270 174.580 176.094 -0.408 0.000 1.042 124 V CA -0.672 61.449 62.300 -0.298 0.000 0.877 124 V CB 1.818 33.205 31.823 -0.727 0.000 0.996 124 V HN 0.427 nan 8.190 nan 0.000 0.425 125 Y N 1.380 121.724 120.300 0.074 0.000 2.409 125 Y HA 0.499 5.049 4.550 -0.000 0.000 0.343 125 Y C 0.294 176.334 175.900 0.233 0.000 0.973 125 Y CA -0.880 57.295 58.100 0.125 0.000 1.064 125 Y CB 1.655 40.194 38.460 0.131 0.000 1.207 125 Y HN 0.628 nan 8.280 nan 0.000 0.452 126 E N 2.718 123.126 120.200 0.347 0.000 2.316 126 E HA 0.164 4.514 4.350 -0.000 0.000 0.275 126 E C -0.951 175.699 176.600 0.083 0.000 1.029 126 E CA -0.253 56.267 56.400 0.201 0.000 0.871 126 E CB 0.646 30.463 29.700 0.196 0.000 1.022 126 E HN 0.592 nan 8.360 nan 0.000 0.418 127 Q N 2.539 122.305 119.800 -0.058 0.000 2.215 127 Q HA 0.204 4.544 4.340 -0.000 0.000 0.256 127 Q C 0.142 176.108 176.000 -0.055 0.000 0.972 127 Q CA -0.489 55.294 55.803 -0.033 0.000 0.889 127 Q CB 1.647 30.359 28.738 -0.044 0.000 1.281 127 Q HN 0.586 nan 8.270 nan 0.000 0.456 128 E N 0.335 120.523 120.200 -0.020 0.000 2.431 128 E HA -0.030 4.320 4.350 -0.000 0.000 0.200 128 E C 0.127 176.713 176.600 -0.023 0.000 0.995 128 E CA 0.278 56.669 56.400 -0.017 0.000 0.915 128 E CB 0.683 30.388 29.700 0.008 0.000 0.930 128 E HN 0.446 nan 8.360 nan 0.000 0.496 129 Q N -0.096 119.688 119.800 -0.026 0.000 2.687 129 Q HA 0.331 4.671 4.340 -0.000 0.000 0.295 129 Q C -3.179 172.801 176.000 -0.034 0.000 0.920 129 Q CA -2.273 53.514 55.803 -0.026 0.000 0.766 129 Q CB 0.473 29.202 28.738 -0.016 0.000 1.467 129 Q HN -0.267 nan 8.270 nan 0.000 0.415 130 P HA 0.117 nan 4.420 nan 0.000 0.265 130 P C -0.495 176.769 177.300 -0.060 0.000 1.187 130 P CA 0.118 63.194 63.100 -0.039 0.000 0.766 130 P CB 0.367 32.051 31.700 -0.028 0.000 0.820 131 L N 3.248 124.414 121.223 -0.094 0.000 2.312 131 L HA 0.310 4.650 4.340 -0.000 0.000 0.281 131 L C 0.811 177.585 176.870 -0.160 0.000 1.070 131 L CA -0.258 54.477 54.840 -0.176 0.000 0.805 131 L CB 0.725 42.594 42.059 -0.318 0.000 1.174 131 L HN 0.425 nan 8.230 nan 0.000 0.434 132 N N 2.609 121.225 118.700 -0.139 0.000 2.518 132 N HA 0.284 5.023 4.740 -0.000 0.000 0.254 132 N C -1.383 174.103 175.510 -0.040 0.000 0.979 132 N CA -0.384 52.624 53.050 -0.069 0.000 0.930 132 N CB 1.190 39.671 38.487 -0.010 0.000 1.152 132 N HN 0.521 nan 8.380 nan 0.000 0.505 133 C N 1.808 121.064 119.300 -0.073 0.000 2.376 133 C HA 0.372 4.832 4.460 -0.000 0.000 0.335 133 C C 1.509 176.569 174.990 0.117 0.000 1.229 133 C CA -0.800 58.233 59.018 0.025 0.000 1.867 133 C CB 1.430 29.123 27.740 -0.078 0.000 2.319 133 C HN 0.701 nan 8.230 nan 0.000 0.515 134 D N 0.022 120.536 120.400 0.190 0.000 2.349 134 D HA -0.014 4.626 4.640 -0.000 0.000 0.214 134 D C 0.148 176.522 176.300 0.124 0.000 1.063 134 D CA 0.108 54.181 54.000 0.123 0.000 0.847 134 D CB -0.010 40.848 40.800 0.097 0.000 0.933 134 D HN 0.539 nan 8.370 nan 0.000 0.513 135 E N 2.270 122.576 120.200 0.177 0.000 2.534 135 E HA 0.102 4.452 4.350 -0.000 0.000 0.264 135 E C -2.169 174.486 176.600 0.091 0.000 0.981 135 E CA -0.633 55.863 56.400 0.159 0.000 0.948 135 E CB 0.160 29.985 29.700 0.209 0.000 0.934 135 E HN 0.207 nan 8.360 nan 0.000 0.459 136 P HA 0.100 nan 4.420 nan 0.000 0.275 136 P C -0.663 176.653 177.300 0.027 0.000 1.228 136 P CA -0.242 62.883 63.100 0.041 0.000 0.786 136 P CB 0.522 32.240 31.700 0.030 0.000 0.927 137 I N 3.524 124.104 120.570 0.017 0.000 2.322 137 I HA 0.196 4.366 4.170 -0.000 0.000 0.292 137 I C 0.327 176.441 176.117 -0.006 0.000 1.060 137 I CA -0.212 61.093 61.300 0.008 0.000 1.309 137 I CB -0.644 37.365 38.000 0.014 0.000 1.415 137 I HN 0.200 nan 8.210 nan 0.000 0.492 138 L N 6.018 127.224 121.223 -0.028 0.000 2.309 138 L HA 0.432 4.772 4.340 -0.000 0.000 0.282 138 L C 0.889 177.733 176.870 -0.044 0.000 1.036 138 L CA -0.478 54.328 54.840 -0.056 0.000 0.806 138 L CB 1.563 43.549 42.059 -0.122 0.000 1.220 138 L HN 0.644 nan 8.230 nan 0.000 0.429 139 S N 0.250 115.930 115.700 -0.033 0.000 2.681 139 S HA 0.184 4.653 4.470 -0.000 0.000 0.270 139 S C 0.489 175.072 174.600 -0.029 0.000 1.209 139 S CA -0.662 57.530 58.200 -0.013 0.000 0.988 139 S CB 0.913 64.111 63.200 -0.003 0.000 1.006 139 S HN 0.734 nan 8.310 nan 0.000 0.558 140 N N -0.429 118.268 118.700 -0.004 0.000 2.313 140 N HA 0.125 4.865 4.740 -0.000 0.000 0.207 140 N C 0.142 175.646 175.510 -0.009 0.000 1.141 140 N CA -0.282 52.762 53.050 -0.011 0.000 0.830 140 N CB 0.039 38.535 38.487 0.014 0.000 1.008 140 N HN 0.403 nan 8.380 nan 0.000 0.481 141 K N -0.390 120.005 120.400 -0.008 0.000 2.455 141 K HA 0.238 4.558 4.320 -0.000 0.000 0.206 141 K C -0.427 176.171 176.600 -0.003 0.000 1.027 141 K CA -0.088 56.197 56.287 -0.004 0.000 1.113 141 K CB 0.599 33.100 32.500 0.001 0.000 0.850 141 K HN 0.198 nan 8.250 nan 0.000 0.503 142 S N -1.468 114.227 115.700 -0.008 0.000 2.537 142 S HA 0.491 4.960 4.470 -0.000 0.000 0.271 142 S C 0.217 174.815 174.600 -0.003 0.000 1.148 142 S CA -0.415 57.783 58.200 -0.003 0.000 0.868 142 S CB 1.426 64.617 63.200 -0.014 0.000 1.115 142 S HN 0.196 nan 8.310 nan 0.000 0.461 143 G N 1.495 110.320 108.800 0.042 0.000 3.141 143 G HA2 0.199 4.159 3.960 -0.000 0.000 0.218 143 G HA3 0.199 4.159 3.960 -0.000 0.000 0.218 143 G C -0.302 174.568 174.900 -0.050 0.000 1.170 143 G CA -0.235 44.923 45.100 0.096 0.000 0.769 143 G HN 0.660 nan 8.290 nan 0.000 0.546 144 D N 1.267 121.634 120.400 -0.055 0.000 2.424 144 D HA 0.140 4.780 4.640 -0.000 0.000 0.244 144 D C 0.833 177.067 176.300 -0.110 0.000 1.134 144 D CA 0.238 54.206 54.000 -0.055 0.000 0.881 144 D CB 0.460 41.245 40.800 -0.025 0.000 1.191 144 D HN 0.052 nan 8.370 nan 0.000 0.445 145 N N 1.417 120.071 118.700 -0.076 0.000 2.753 145 N HA -0.220 4.520 4.740 -0.000 0.000 0.251 145 N C 0.670 176.112 175.510 -0.113 0.000 1.097 145 N CA 0.402 53.419 53.050 -0.055 0.000 0.786 145 N CB -0.326 38.152 38.487 -0.016 0.000 1.137 145 N HN 0.458 nan 8.380 nan 0.000 0.566 146 R N 0.283 120.566 120.500 -0.361 0.000 2.140 146 R HA 0.133 4.473 4.340 -0.000 0.000 0.213 146 R C 1.496 177.409 176.300 -0.646 0.000 1.059 146 R CA 1.051 56.665 56.100 -0.810 0.000 1.000 146 R CB -0.034 29.193 30.300 -1.788 0.000 0.910 146 R HN 0.235 nan 8.270 nan 0.000 0.455 147 G N 0.293 108.872 108.800 -0.368 0.000 2.511 147 G HA2 0.262 4.222 3.960 -0.000 0.000 0.316 147 G HA3 0.262 4.222 3.960 -0.000 0.000 0.316 147 G C -0.228 174.769 174.900 0.162 0.000 1.210 147 G CA -0.436 44.678 45.100 0.023 0.000 0.969 147 G HN 0.008 nan 8.290 nan 0.000 0.492 148 K N -1.601 118.939 120.400 0.233 0.000 3.209 148 K HA -0.224 4.096 4.320 -0.000 0.000 0.289 148 K C -0.187 176.483 176.600 0.116 0.000 1.191 148 K CA 0.601 56.979 56.287 0.151 0.000 0.851 148 K CB -1.540 31.028 32.500 0.114 0.000 1.242 148 K HN 0.377 nan 8.250 nan 0.000 0.480 149 F N 2.079 122.012 119.950 -0.029 0.000 2.412 149 F HA 0.226 4.753 4.527 -0.000 0.000 0.348 149 F C 0.437 176.202 175.800 -0.057 0.000 1.102 149 F CA -0.218 57.705 58.000 -0.130 0.000 1.196 149 F CB 0.673 39.471 39.000 -0.337 0.000 1.144 149 F HN -0.215 nan 8.300 nan 0.000 0.541 150 K N 6.712 126.689 120.400 -0.706 0.000 2.507 150 K HA 0.207 4.527 4.320 -0.000 0.000 0.253 150 K C 0.447 176.639 176.600 -0.681 0.000 0.969 150 K CA -0.386 55.634 56.287 -0.445 0.000 0.908 150 K CB 1.422 33.778 32.500 -0.239 0.000 1.127 150 K HN 0.655 nan 8.250 nan 0.000 0.437 151 V N 2.635 122.377 119.914 -0.287 0.000 2.407 151 V HA -0.246 3.874 4.120 -0.000 0.000 0.248 151 V C 2.154 178.273 176.094 0.041 0.000 1.055 151 V CA 2.254 64.561 62.300 0.011 0.000 1.049 151 V CB 0.025 32.049 31.823 0.336 0.000 0.662 151 V HN 0.865 nan 8.190 nan 0.000 0.455 152 E N -0.409 119.809 120.200 0.031 0.000 2.077 152 E HA -0.261 4.088 4.350 -0.000 0.000 0.193 152 E C 2.126 178.705 176.600 -0.034 0.000 0.989 152 E CA 1.776 58.199 56.400 0.039 0.000 0.800 152 E CB -0.149 29.585 29.700 0.056 0.000 0.746 152 E HN 0.783 nan 8.360 nan 0.000 0.452 153 E N -0.227 119.917 120.200 -0.093 0.000 2.072 153 E HA -0.183 4.167 4.350 -0.000 0.000 0.191 153 E C 1.916 178.441 176.600 -0.124 0.000 0.985 153 E CA 0.975 57.304 56.400 -0.118 0.000 0.801 153 E CB -0.261 29.351 29.700 -0.147 0.000 0.750 153 E HN 0.299 nan 8.360 nan 0.000 0.452 154 F N 2.789 122.563 119.950 -0.294 0.000 2.102 154 F HA -0.215 4.312 4.527 0.000 0.000 0.298 154 F C 2.402 178.154 175.800 -0.080 0.000 1.105 154 F CA 2.022 59.909 58.000 -0.189 0.000 1.239 154 F CB -0.004 38.877 39.000 -0.198 0.000 0.991 154 F HN -0.149 nan 8.300 nan 0.000 0.474 155 R N 0.573 121.013 120.500 -0.100 0.000 2.115 155 R HA -0.053 4.287 4.340 -0.000 0.000 0.230 155 R C 1.810 177.983 176.300 -0.212 0.000 1.111 155 R CA 1.695 57.615 56.100 -0.299 0.000 0.976 155 R CB -0.912 29.026 30.300 -0.603 0.000 0.870 155 R HN 0.215 nan 8.270 nan 0.000 0.445 156 K N 0.779 121.092 120.400 -0.145 0.000 2.228 156 K HA -0.028 4.292 4.320 -0.000 0.000 0.202 156 K C 1.894 178.435 176.600 -0.099 0.000 1.051 156 K CA 1.052 57.290 56.287 -0.081 0.000 0.960 156 K CB -0.048 32.416 32.500 -0.061 0.000 0.743 156 K HN 0.238 nan 8.250 nan 0.000 0.458 157 K N 0.574 120.809 120.400 -0.275 0.000 2.063 157 K HA -0.162 4.158 4.320 -0.000 0.000 0.208 157 K C 0.740 176.946 176.600 -0.656 0.000 1.048 157 K CA 1.463 57.464 56.287 -0.476 0.000 0.928 157 K CB 0.017 32.100 32.500 -0.695 0.000 0.713 157 K HN 0.121 nan 8.250 nan 0.000 0.442 158 Y N 0.246 120.324 120.300 -0.371 0.000 2.583 158 Y HA 0.173 4.722 4.550 -0.000 0.000 0.294 158 Y C -0.422 175.320 175.900 -0.263 0.000 1.170 158 Y CA 0.180 58.027 58.100 -0.422 0.000 1.265 158 Y CB -0.404 37.775 38.460 -0.470 0.000 1.119 158 Y HN 0.231 nan 8.280 nan 0.000 0.522 159 H N -1.437 117.577 119.070 -0.092 0.000 2.936 159 H HA -0.174 4.382 4.556 -0.000 0.000 0.276 159 H C -0.229 175.083 175.328 -0.026 0.000 1.216 159 H CA -0.076 55.938 56.048 -0.056 0.000 1.132 159 H CB -1.867 27.872 29.762 -0.039 0.000 1.303 159 H HN 0.257 nan 8.280 nan 0.000 0.370 160 L N 0.528 121.793 121.223 0.069 0.000 2.418 160 L HA 0.406 4.745 4.340 -0.000 0.000 0.265 160 L C 1.506 178.436 176.870 0.101 0.000 1.143 160 L CA 0.273 55.155 54.840 0.071 0.000 0.809 160 L CB 0.829 42.886 42.059 -0.004 0.000 1.124 160 L HN 0.266 nan 8.230 nan 0.000 0.456 161 G N 0.287 109.180 108.800 0.155 0.000 2.543 161 G HA2 0.574 4.534 3.960 -0.000 0.000 0.267 161 G HA3 0.574 4.534 3.960 -0.000 0.000 0.267 161 G C -0.397 174.633 174.900 0.216 0.000 1.406 161 G CA -0.280 44.903 45.100 0.138 0.000 1.048 161 G HN 0.797 nan 8.290 nan 0.000 0.548 162 A N -0.005 122.887 122.820 0.120 0.000 2.466 162 A HA 0.533 4.853 4.320 -0.000 0.000 0.238 162 A C -2.088 175.492 177.584 -0.006 0.000 1.074 162 A CA -0.616 51.465 52.037 0.073 0.000 0.774 162 A CB -0.354 18.631 19.000 -0.025 0.000 1.015 162 A HN 0.393 nan 8.150 nan 0.000 0.498 163 P HA 0.049 nan 4.420 nan 0.000 0.265 163 P C 0.837 177.921 177.300 -0.360 0.000 1.193 163 P CA -0.116 62.636 63.100 -0.580 0.000 0.765 163 P CB 0.696 32.001 31.700 -0.657 0.000 0.823 164 V N 2.168 121.891 119.914 -0.319 0.000 2.719 164 V HA 0.183 4.303 4.120 -0.000 0.000 0.252 164 V C 0.522 176.459 176.094 -0.262 0.000 1.065 164 V CA 1.963 64.158 62.300 -0.175 0.000 1.086 164 V CB -0.585 31.233 31.823 -0.009 0.000 0.700 164 V HN 0.726 nan 8.190 nan 0.000 0.467 165 A N -2.006 120.532 122.820 -0.471 0.000 2.604 165 A HA 0.820 5.140 4.320 -0.000 0.000 0.295 165 A C -0.328 177.054 177.584 -0.337 0.000 1.067 165 A CA 0.077 51.867 52.037 -0.411 0.000 0.683 165 A CB 1.517 20.090 19.000 -0.711 0.000 1.281 165 A HN 0.855 nan 8.150 nan 0.000 0.407 166 G N -0.865 107.844 108.800 -0.152 0.000 2.547 166 G HA2 0.754 4.714 3.960 -0.000 0.000 0.291 166 G HA3 0.754 4.714 3.960 -0.000 0.000 0.291 166 G C -0.947 174.122 174.900 0.282 0.000 1.471 166 G CA 0.458 45.596 45.100 0.064 0.000 0.798 166 G HN 1.448 nan 8.290 nan 0.000 0.504 167 T N -2.090 112.740 114.554 0.460 0.000 2.711 167 T HA 0.635 4.985 4.350 -0.000 0.000 0.302 167 T C -1.772 173.185 174.700 0.429 0.000 1.373 167 T CA 0.132 62.502 62.100 0.451 0.000 1.000 167 T CB 1.359 70.417 68.868 0.318 0.000 1.483 167 T HN 1.776 nan 8.240 nan 0.000 0.499 168 C N 2.832 122.326 119.300 0.323 0.000 2.782 168 C HA 0.893 5.353 4.460 -0.000 0.000 0.328 168 C C -1.620 173.553 174.990 0.306 0.000 1.145 168 C CA -0.961 58.188 59.018 0.218 0.000 1.358 168 C CB -0.402 27.328 27.740 -0.016 0.000 1.841 168 C HN 0.801 nan 8.230 nan 0.000 0.477 169 F N 3.293 123.407 119.950 0.273 0.000 2.561 169 F HA 0.826 5.353 4.527 0.000 0.000 0.321 169 F C -0.478 175.471 175.800 0.249 0.000 1.065 169 F CA -0.730 57.411 58.000 0.236 0.000 0.934 169 F CB 1.108 40.260 39.000 0.254 0.000 1.215 169 F HN 0.628 nan 8.300 nan 0.000 0.471 170 Q N 1.559 121.587 119.800 0.380 0.000 2.301 170 Q HA 0.842 5.182 4.340 -0.000 0.000 0.267 170 Q C -1.251 175.001 176.000 0.419 0.000 1.035 170 Q CA -1.425 54.559 55.803 0.302 0.000 0.856 170 Q CB 2.313 31.151 28.738 0.167 0.000 1.337 170 Q HN 1.025 nan 8.270 nan 0.000 0.450 171 A N 1.501 124.558 122.820 0.395 0.000 2.574 171 A HA 0.589 4.909 4.320 -0.000 0.000 0.297 171 A C -1.424 176.279 177.584 0.198 0.000 1.062 171 A CA -0.799 51.402 52.037 0.274 0.000 0.686 171 A CB 1.552 20.684 19.000 0.219 0.000 1.285 171 A HN 0.779 nan 8.150 nan 0.000 0.403 172 E N 0.236 120.504 120.200 0.114 0.000 2.404 172 E HA 0.520 4.870 4.350 -0.000 0.000 0.264 172 E C -0.582 176.075 176.600 0.094 0.000 0.946 172 E CA -0.974 55.487 56.400 0.101 0.000 0.806 172 E CB 0.846 30.627 29.700 0.136 0.000 1.334 172 E HN 0.669 nan 8.360 nan 0.000 0.429 173 W N 2.447 123.714 121.300 -0.054 0.000 2.364 173 W HA 0.008 4.667 4.660 -0.001 0.000 0.343 173 W C -0.351 176.144 176.519 -0.040 0.000 1.237 173 W CA 1.490 58.800 57.345 -0.057 0.000 1.319 173 W CB 0.504 29.932 29.460 -0.053 0.000 1.179 173 W HN 0.647 nan 8.180 nan 0.000 0.578 174 D N 2.231 122.181 120.400 -0.750 0.000 2.599 174 D HA 0.074 4.714 4.640 -0.000 0.000 0.252 174 D C -0.159 175.271 176.300 -1.449 0.000 1.232 174 D CA -0.539 53.034 54.000 -0.712 0.000 0.819 174 D CB 0.914 41.505 40.800 -0.348 0.000 1.401 174 D HN 0.306 nan 8.370 nan 0.000 0.429 175 D N -0.275 119.592 120.400 -0.889 0.000 2.354 175 D HA -0.094 4.546 4.640 -0.000 0.000 0.216 175 D C 1.721 177.751 176.300 -0.451 0.000 0.970 175 D CA 1.665 55.280 54.000 -0.643 0.000 0.905 175 D CB -0.052 40.638 40.800 -0.183 0.000 0.903 175 D HN 0.428 nan 8.370 nan 0.000 0.508 176 S N -0.782 114.657 115.700 -0.435 0.000 2.522 176 S HA -0.036 4.434 4.470 -0.000 0.000 0.227 176 S C 1.918 176.350 174.600 -0.280 0.000 0.986 176 S CA 0.101 58.132 58.200 -0.283 0.000 0.929 176 S CB -0.161 62.899 63.200 -0.233 0.000 0.769 176 S HN 0.095 nan 8.310 nan 0.000 0.529 177 V N 2.829 122.471 119.914 -0.454 0.000 2.358 177 V HA -0.007 4.113 4.120 -0.000 0.000 0.246 177 V C -0.379 175.722 176.094 0.011 0.000 1.047 177 V CA 1.534 63.673 62.300 -0.269 0.000 1.035 177 V CB -1.730 29.809 31.823 -0.474 0.000 0.658 177 V HN 0.372 nan 8.190 nan 0.000 0.452 178 P HA -0.215 nan 4.420 nan 0.000 0.216 178 P C 1.735 179.087 177.300 0.087 0.000 1.150 178 P CA 1.564 64.735 63.100 0.117 0.000 0.843 178 P CB -0.034 31.750 31.700 0.140 0.000 0.787 179 K N -0.146 120.266 120.400 0.021 0.000 2.057 179 K HA -0.134 4.186 4.320 -0.000 0.000 0.206 179 K C 2.034 178.635 176.600 0.001 0.000 1.050 179 K CA 1.027 57.317 56.287 0.005 0.000 0.935 179 K CB -0.741 31.742 32.500 -0.027 0.000 0.715 179 K HN 0.105 nan 8.250 nan 0.000 0.439 180 L N 0.633 121.844 121.223 -0.019 0.000 2.083 180 L HA -0.208 4.132 4.340 -0.000 0.000 0.209 180 L C 2.286 179.088 176.870 -0.113 0.000 1.083 180 L CA 1.508 56.299 54.840 -0.082 0.000 0.752 180 L CB -0.291 41.682 42.059 -0.142 0.000 0.899 180 L HN 0.379 nan 8.230 nan 0.000 0.433 181 H N -1.265 117.771 119.070 -0.057 0.000 2.470 181 H HA -0.140 4.415 4.556 -0.000 0.000 0.289 181 H C 1.606 176.921 175.328 -0.021 0.000 1.033 181 H CA 1.249 57.269 56.048 -0.047 0.000 1.331 181 H CB 0.145 29.885 29.762 -0.037 0.000 1.414 181 H HN 0.501 nan 8.280 nan 0.000 0.545 182 D N 1.273 121.729 120.400 0.094 0.000 2.097 182 D HA -0.180 4.460 4.640 -0.000 0.000 0.195 182 D C 2.155 178.468 176.300 0.021 0.000 0.989 182 D CA 1.052 55.082 54.000 0.049 0.000 0.827 182 D CB 0.070 40.892 40.800 0.037 0.000 0.966 182 D HN 0.392 nan 8.370 nan 0.000 0.456 183 Q N -0.067 119.733 119.800 0.001 0.000 2.112 183 Q HA -0.144 4.196 4.340 -0.000 0.000 0.206 183 Q C 2.332 178.324 176.000 -0.013 0.000 0.987 183 Q CA 1.140 56.937 55.803 -0.011 0.000 0.858 183 Q CB -0.113 28.609 28.738 -0.026 0.000 0.905 183 Q HN 0.351 nan 8.270 nan 0.000 0.420 184 L N 0.061 121.265 121.223 -0.030 0.000 2.610 184 L HA 0.070 4.410 4.340 -0.000 0.000 0.232 184 L C 1.843 178.722 176.870 0.014 0.000 1.149 184 L CA 0.236 55.067 54.840 -0.016 0.000 0.872 184 L CB -0.160 41.865 42.059 -0.057 0.000 0.992 184 L HN 0.206 nan 8.230 nan 0.000 0.447 185 A N 0.057 122.889 122.820 0.020 0.000 2.251 185 A HA 0.312 4.632 4.320 -0.000 0.000 0.209 185 A C 1.294 178.890 177.584 0.022 0.000 1.187 185 A CA 0.406 52.460 52.037 0.029 0.000 0.823 185 A CB -0.452 18.569 19.000 0.035 0.000 0.846 185 A HN 0.331 nan 8.150 nan 0.000 0.486 186 G N 0.000 108.809 108.800 0.015 0.000 5.446 186 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 186 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 186 G CA 0.000 45.107 45.100 0.012 0.000 0.502 186 G HN 0.000 nan 8.290 nan 0.000 0.925