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 1mej_1_B DATA FIRST_RESID 0 DATA SEQUENCE RILVAVLISG TGSNLQALID STREPNSSAQ IDIVISNKAA VAGLDKAERA DATA SEQUENCE GIPTRVINHK LYKNRVEFDS AIDLVLEEFS IDIVCLAGFM RILSGPFVQK DATA SEQUENCE WNGKMLNIHP SLLPSFKGSN AHEQALETGV TVTGCTVHFV AEDVDAGQII DATA SEQUENCE LQEAVPVKRG DTVATLSERV KLAEHKIFPA ALQLVASGTV QLGENGKICW DATA SEQUENCE V VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 0 R HA 0.000 nan 4.340 nan 0.000 0.208 0 R C 0.000 176.305 176.300 0.008 0.000 0.893 0 R CA 0.000 56.102 56.100 0.004 0.000 0.921 0 R CB 0.000 30.301 30.300 0.002 0.000 0.687 1 I N 4.494 125.068 120.570 0.007 0.000 2.529 1 I HA 0.212 4.382 4.170 -0.000 0.000 0.284 1 I C 0.039 176.163 176.117 0.012 0.000 1.082 1 I CA 0.126 61.434 61.300 0.014 0.000 1.406 1 I CB 0.774 38.783 38.000 0.014 0.000 1.405 1 I HN 0.402 nan 8.210 nan 0.000 0.548 2 L N 6.561 127.799 121.223 0.025 0.000 2.276 2 L HA 0.547 4.887 4.340 -0.000 0.000 0.286 2 L C -0.462 176.414 176.870 0.010 0.000 1.061 2 L CA -0.679 54.175 54.840 0.024 0.000 0.807 2 L CB 0.994 43.084 42.059 0.052 0.000 1.177 2 L HN 0.257 nan 8.230 nan 0.000 0.429 3 V N 2.003 121.901 119.914 -0.028 0.000 2.715 3 V HA 0.788 4.908 4.120 -0.000 0.000 0.310 3 V C 0.018 176.043 176.094 -0.114 0.000 1.054 3 V CA -0.630 61.629 62.300 -0.069 0.000 0.928 3 V CB 1.914 33.685 31.823 -0.087 0.000 1.007 3 V HN 0.876 nan 8.190 nan 0.000 0.437 4 A N 2.964 125.689 122.820 -0.158 0.000 2.365 4 A HA 0.896 5.216 4.320 -0.000 0.000 0.318 4 A C -1.121 176.332 177.584 -0.219 0.000 1.091 4 A CA -0.569 51.344 52.037 -0.207 0.000 0.763 4 A CB 1.805 20.661 19.000 -0.241 0.000 1.248 4 A HN 0.676 nan 8.150 nan 0.000 0.442 5 V N 3.137 122.922 119.914 -0.215 0.000 2.448 5 V HA 0.440 4.560 4.120 -0.000 0.000 0.295 5 V C -0.417 175.549 176.094 -0.213 0.000 1.025 5 V CA -0.357 61.821 62.300 -0.203 0.000 0.859 5 V CB 1.365 33.081 31.823 -0.180 0.000 0.988 5 V HN 0.755 nan 8.190 nan 0.000 0.431 6 L N 6.489 127.561 121.223 -0.252 0.000 2.307 6 L HA 0.732 5.072 4.340 -0.000 0.000 0.284 6 L C -0.270 176.538 176.870 -0.103 0.000 1.023 6 L CA -0.459 54.174 54.840 -0.346 0.000 0.810 6 L CB 1.515 43.048 42.059 -0.876 0.000 1.231 6 L HN 0.682 nan 8.230 nan 0.000 0.423 7 I N -1.212 119.399 120.570 0.068 0.000 3.264 7 I HA 0.600 4.770 4.170 -0.000 0.000 0.315 7 I C -0.139 176.155 176.117 0.295 0.000 1.154 7 I CA -0.592 60.825 61.300 0.195 0.000 0.962 7 I CB 2.479 40.532 38.000 0.088 0.000 1.265 7 I HN 0.416 nan 8.210 nan 0.000 0.463 8 S N 0.233 116.048 115.700 0.193 0.000 2.744 8 S HA 0.524 4.994 4.470 -0.000 0.000 0.265 8 S C 0.307 174.954 174.600 0.078 0.000 1.065 8 S CA 0.153 58.428 58.200 0.125 0.000 1.191 8 S CB 1.149 64.376 63.200 0.044 0.000 1.150 8 S HN 1.046 nan 8.310 nan 0.000 0.646 9 G N 1.062 109.906 108.800 0.074 0.000 3.321 9 G HA2 0.274 4.234 3.960 -0.000 0.000 0.169 9 G HA3 0.274 4.234 3.960 -0.000 0.000 0.169 9 G C 0.593 175.520 174.900 0.046 0.000 1.153 9 G CA 0.461 45.593 45.100 0.053 0.000 1.007 9 G HN 0.043 nan 8.290 nan 0.000 0.668 10 T N 0.620 115.200 114.554 0.043 0.000 2.699 10 T HA 0.160 4.510 4.350 -0.000 0.000 0.268 10 T C 1.850 176.570 174.700 0.032 0.000 1.036 10 T CA 2.748 64.870 62.100 0.037 0.000 1.147 10 T CB -0.660 68.233 68.868 0.041 0.000 0.862 10 T HN 2.083 nan 8.240 nan 0.000 0.446 11 G N 0.658 109.484 108.800 0.042 0.000 2.132 11 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.228 11 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.228 11 G C 1.114 176.022 174.900 0.013 0.000 1.000 11 G CA 1.088 46.203 45.100 0.026 0.000 0.693 11 G HN 0.747 nan 8.290 nan 0.000 0.515 12 S N -0.263 115.467 115.700 0.049 0.000 2.383 12 S HA -0.102 4.368 4.470 -0.000 0.000 0.227 12 S C 1.949 176.524 174.600 -0.042 0.000 1.026 12 S CA 1.500 59.718 58.200 0.030 0.000 0.981 12 S CB -0.208 63.095 63.200 0.172 0.000 0.818 12 S HN 0.419 nan 8.310 nan 0.000 0.472 13 N N 1.576 120.338 118.700 0.104 0.000 2.188 13 N HA -0.006 4.734 4.740 -0.000 0.000 0.184 13 N C 1.738 177.218 175.510 -0.050 0.000 1.018 13 N CA 1.249 54.367 53.050 0.113 0.000 0.858 13 N CB -0.629 38.023 38.487 0.274 0.000 0.989 13 N HN 0.424 nan 8.380 nan 0.000 0.426 14 L N 1.957 123.148 121.223 -0.052 0.000 2.042 14 L HA -0.200 4.140 4.340 -0.000 0.000 0.210 14 L C 2.342 179.136 176.870 -0.126 0.000 1.076 14 L CA 1.833 56.610 54.840 -0.105 0.000 0.749 14 L CB -0.953 41.064 42.059 -0.070 0.000 0.893 14 L HN 0.057 nan 8.230 nan 0.000 0.432 15 Q N -0.167 119.560 119.800 -0.120 0.000 2.084 15 Q HA -0.126 4.214 4.340 -0.000 0.000 0.202 15 Q C 2.165 178.072 176.000 -0.156 0.000 0.978 15 Q CA 2.152 57.878 55.803 -0.128 0.000 0.844 15 Q CB -0.504 28.160 28.738 -0.124 0.000 0.898 15 Q HN 0.642 nan 8.270 nan 0.000 0.426 16 A N -0.122 122.569 122.820 -0.215 0.000 1.972 16 A HA -0.110 4.210 4.320 -0.000 0.000 0.219 16 A C 2.050 179.551 177.584 -0.140 0.000 1.169 16 A CA 1.281 53.202 52.037 -0.192 0.000 0.635 16 A CB -0.625 18.234 19.000 -0.235 0.000 0.810 16 A HN 0.452 nan 8.150 nan 0.000 0.446 17 L N -0.791 120.328 121.223 -0.173 0.000 2.072 17 L HA -0.115 4.225 4.340 -0.000 0.000 0.205 17 L C 2.451 179.233 176.870 -0.146 0.000 1.079 17 L CA 0.947 55.669 54.840 -0.198 0.000 0.752 17 L CB -0.473 41.401 42.059 -0.308 0.000 0.906 17 L HN 0.364 nan 8.230 nan 0.000 0.436 18 I N 0.073 120.566 120.570 -0.130 0.000 2.142 18 I HA -0.320 3.850 4.170 -0.000 0.000 0.240 18 I C 2.147 178.216 176.117 -0.080 0.000 1.078 18 I CA 1.382 62.623 61.300 -0.100 0.000 1.343 18 I CB -0.414 37.533 38.000 -0.088 0.000 1.046 18 I HN 0.275 nan 8.210 nan 0.000 0.405 19 D N 0.508 120.861 120.400 -0.079 0.000 2.149 19 D HA -0.173 4.467 4.640 -0.000 0.000 0.198 19 D C 2.360 178.629 176.300 -0.051 0.000 0.990 19 D CA 1.885 55.849 54.000 -0.060 0.000 0.839 19 D CB -0.287 40.477 40.800 -0.061 0.000 0.948 19 D HN 0.400 nan 8.370 nan 0.000 0.460 20 S N -0.042 115.623 115.700 -0.058 0.000 2.387 20 S HA -0.112 4.358 4.470 -0.000 0.000 0.226 20 S C 1.968 176.542 174.600 -0.044 0.000 1.026 20 S CA 1.547 59.720 58.200 -0.045 0.000 0.972 20 S CB -0.750 62.423 63.200 -0.044 0.000 0.814 20 S HN 0.308 nan 8.310 nan 0.000 0.477 21 T N -0.792 113.728 114.554 -0.058 0.000 3.160 21 T HA 0.245 4.595 4.350 -0.000 0.000 0.257 21 T C 1.649 176.326 174.700 -0.039 0.000 1.147 21 T CA -0.096 61.973 62.100 -0.051 0.000 1.064 21 T CB -0.191 68.638 68.868 -0.065 0.000 0.949 21 T HN 0.192 nan 8.240 nan 0.000 0.526 22 R N 1.231 121.708 120.500 -0.037 0.000 2.173 22 R HA 0.249 4.589 4.340 -0.000 0.000 0.208 22 R C 0.763 177.050 176.300 -0.021 0.000 1.035 22 R CA 0.213 56.296 56.100 -0.029 0.000 1.004 22 R CB -0.196 30.086 30.300 -0.030 0.000 0.917 22 R HN 0.632 nan 8.270 nan 0.000 0.462 23 E N 1.383 121.571 120.200 -0.020 0.000 2.481 23 E HA -0.072 4.278 4.350 -0.000 0.000 0.263 23 E C -1.622 174.972 176.600 -0.011 0.000 0.992 23 E CA -1.058 55.334 56.400 -0.013 0.000 0.938 23 E CB 0.368 30.061 29.700 -0.011 0.000 0.933 23 E HN -0.056 nan 8.360 nan 0.000 0.453 24 P HA -0.174 nan 4.420 nan 0.000 0.216 24 P C 0.716 178.014 177.300 -0.003 0.000 1.150 24 P CA 1.290 64.387 63.100 -0.005 0.000 0.843 24 P CB 0.197 31.896 31.700 -0.002 0.000 0.787 25 N N -1.518 117.180 118.700 -0.002 0.000 2.322 25 N HA 0.026 4.766 4.740 -0.000 0.000 0.194 25 N C 0.012 175.521 175.510 -0.003 0.000 1.126 25 N CA -0.024 53.026 53.050 -0.001 0.000 0.845 25 N CB -0.265 38.224 38.487 0.003 0.000 0.976 25 N HN -0.088 nan 8.380 nan 0.000 0.475 26 S N -1.179 114.517 115.700 -0.007 0.000 2.572 26 S HA 0.116 4.586 4.470 -0.000 0.000 0.279 26 S C 0.980 175.574 174.600 -0.011 0.000 1.341 26 S CA -0.214 57.979 58.200 -0.012 0.000 1.043 26 S CB 0.645 63.833 63.200 -0.019 0.000 0.887 26 S HN 0.261 nan 8.310 nan 0.000 0.516 27 S N 2.517 118.209 115.700 -0.012 0.000 2.540 27 S HA 0.455 4.925 4.470 -0.000 0.000 0.218 27 S C 0.248 174.840 174.600 -0.012 0.000 0.977 27 S CA 0.026 58.220 58.200 -0.010 0.000 0.918 27 S CB 0.302 63.497 63.200 -0.008 0.000 0.806 27 S HN 0.865 nan 8.310 nan 0.000 0.496 28 A N 1.219 124.027 122.820 -0.020 0.000 2.423 28 A HA 0.808 5.128 4.320 -0.000 0.000 0.304 28 A C -0.833 176.733 177.584 -0.030 0.000 1.104 28 A CA -0.631 51.390 52.037 -0.025 0.000 0.757 28 A CB 1.452 20.429 19.000 -0.037 0.000 1.313 28 A HN 0.221 nan 8.150 nan 0.000 0.423 29 Q N 1.157 120.940 119.800 -0.029 0.000 2.285 29 Q HA 0.585 4.925 4.340 -0.000 0.000 0.269 29 Q C -1.824 174.152 176.000 -0.042 0.000 1.030 29 Q CA -0.466 55.319 55.803 -0.030 0.000 0.788 29 Q CB 1.442 30.172 28.738 -0.013 0.000 1.266 29 Q HN 0.707 nan 8.270 nan 0.000 0.438 30 I N 4.214 124.749 120.570 -0.059 0.000 2.322 30 I HA 0.113 4.283 4.170 -0.000 0.000 0.292 30 I C -0.181 175.893 176.117 -0.073 0.000 1.060 30 I CA -0.124 61.127 61.300 -0.081 0.000 1.309 30 I CB 0.966 38.904 38.000 -0.104 0.000 1.415 30 I HN 0.692 nan 8.210 nan 0.000 0.492 31 D N 5.310 125.663 120.400 -0.078 0.000 2.379 31 D HA 0.290 4.930 4.640 -0.000 0.000 0.208 31 D C -0.246 175.913 176.300 -0.235 0.000 1.065 31 D CA 0.476 54.434 54.000 -0.069 0.000 0.848 31 D CB 0.754 41.580 40.800 0.044 0.000 0.949 31 D HN 0.321 nan 8.370 nan 0.000 0.509 32 I N -0.195 120.192 120.570 -0.306 0.000 2.771 32 I HA 0.241 4.411 4.170 -0.000 0.000 0.291 32 I C -2.025 173.908 176.117 -0.307 0.000 1.527 32 I CA -0.748 60.274 61.300 -0.464 0.000 1.024 32 I CB 2.009 39.485 38.000 -0.873 0.000 1.388 32 I HN -0.362 nan 8.210 nan 0.000 0.447 33 V N 7.655 127.416 119.914 -0.255 0.000 2.531 33 V HA 0.602 4.722 4.120 -0.000 0.000 0.301 33 V C -0.388 175.613 176.094 -0.156 0.000 1.034 33 V CA -0.436 61.755 62.300 -0.182 0.000 0.865 33 V CB 1.797 33.544 31.823 -0.127 0.000 0.995 33 V HN 0.525 nan 8.190 nan 0.000 0.424 34 I N 3.318 123.798 120.570 -0.149 0.000 2.509 34 I HA 0.584 4.754 4.170 -0.000 0.000 0.293 34 I C -0.151 175.948 176.117 -0.030 0.000 1.020 34 I CA -0.246 60.993 61.300 -0.102 0.000 1.088 34 I CB 2.210 40.117 38.000 -0.155 0.000 1.267 34 I HN 0.612 nan 8.210 nan 0.000 0.430 35 S N 3.835 119.568 115.700 0.055 0.000 2.536 35 S HA 0.334 4.804 4.470 -0.000 0.000 0.298 35 S C 0.375 175.114 174.600 0.231 0.000 1.083 35 S CA -0.801 57.488 58.200 0.148 0.000 0.995 35 S CB 1.159 64.421 63.200 0.103 0.000 1.058 35 S HN 0.759 nan 8.310 nan 0.000 0.488 36 N N 2.921 121.816 118.700 0.326 0.000 2.270 36 N HA 0.132 4.872 4.740 -0.000 0.000 0.198 36 N C -0.589 175.069 175.510 0.248 0.000 1.117 36 N CA -0.131 53.136 53.050 0.362 0.000 0.845 36 N CB 0.107 38.837 38.487 0.404 0.000 0.980 36 N HN 0.435 nan 8.380 nan 0.000 0.486 37 K N 0.385 120.887 120.400 0.170 0.000 2.482 37 K HA 0.553 4.873 4.320 -0.000 0.000 0.251 37 K C -0.993 175.657 176.600 0.083 0.000 0.936 37 K CA -0.715 55.639 56.287 0.113 0.000 0.791 37 K CB 2.684 35.239 32.500 0.091 0.000 1.213 37 K HN 0.103 nan 8.250 nan 0.000 0.428 38 A N 1.456 124.312 122.820 0.061 0.000 2.386 38 A HA 0.542 4.862 4.320 -0.000 0.000 0.248 38 A C 0.811 178.416 177.584 0.036 0.000 1.082 38 A CA 0.691 52.756 52.037 0.046 0.000 0.789 38 A CB 0.013 19.034 19.000 0.035 0.000 1.025 38 A HN 1.148 nan 8.150 nan 0.000 0.490 39 A N -0.429 122.409 122.820 0.030 0.000 2.816 39 A HA -0.060 4.260 4.320 -0.000 0.000 0.270 39 A C 0.713 178.310 177.584 0.023 0.000 1.413 39 A CA 1.069 53.120 52.037 0.023 0.000 0.866 39 A CB -2.897 16.114 19.000 0.018 0.000 1.032 39 A HN 2.375 nan 8.150 nan 0.000 0.642 40 V N -3.949 115.982 119.914 0.029 0.000 2.904 40 V HA 0.783 4.903 4.120 -0.000 0.000 0.305 40 V C 1.623 177.730 176.094 0.021 0.000 1.067 40 V CA 0.179 62.496 62.300 0.028 0.000 1.044 40 V CB 0.967 32.813 31.823 0.038 0.000 1.050 40 V HN 1.602 nan 8.190 nan 0.000 0.475 41 A N 2.415 125.247 122.820 0.019 0.000 1.972 41 A HA 0.035 4.355 4.320 -0.000 0.000 0.219 41 A C 2.142 179.731 177.584 0.009 0.000 1.169 41 A CA 1.947 53.991 52.037 0.013 0.000 0.635 41 A CB -1.369 17.638 19.000 0.013 0.000 0.810 41 A HN 1.511 nan 8.150 nan 0.000 0.446 42 G N -0.076 108.732 108.800 0.014 0.000 2.450 42 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.220 42 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.220 42 G C 1.492 176.389 174.900 -0.004 0.000 1.130 42 G CA 1.085 46.189 45.100 0.006 0.000 0.760 42 G HN 0.473 nan 8.290 nan 0.000 0.557 43 L N 0.416 121.640 121.223 0.003 0.000 2.093 43 L HA -0.029 4.311 4.340 -0.000 0.000 0.208 43 L C 2.482 179.347 176.870 -0.008 0.000 1.085 43 L CA 1.086 55.924 54.840 -0.003 0.000 0.755 43 L CB -0.333 41.730 42.059 0.007 0.000 0.904 43 L HN 0.074 nan 8.230 nan 0.000 0.435 44 D N 0.425 120.823 120.400 -0.004 0.000 2.117 44 D HA -0.170 4.470 4.640 -0.000 0.000 0.197 44 D C 2.153 178.445 176.300 -0.013 0.000 0.987 44 D CA 1.185 55.181 54.000 -0.006 0.000 0.829 44 D CB -0.087 40.711 40.800 -0.003 0.000 0.961 44 D HN 0.304 nan 8.370 nan 0.000 0.460 45 K N 0.741 121.131 120.400 -0.017 0.000 2.063 45 K HA -0.076 4.244 4.320 -0.000 0.000 0.208 45 K C 2.168 178.748 176.600 -0.033 0.000 1.048 45 K CA 1.218 57.490 56.287 -0.025 0.000 0.928 45 K CB -0.076 32.407 32.500 -0.030 0.000 0.713 45 K HN 0.032 nan 8.250 nan 0.000 0.442 46 A N 1.620 124.419 122.820 -0.036 0.000 1.898 46 A HA -0.158 4.162 4.320 -0.000 0.000 0.216 46 A C 1.948 179.510 177.584 -0.036 0.000 1.181 46 A CA 1.275 53.285 52.037 -0.046 0.000 0.620 46 A CB -0.211 18.756 19.000 -0.055 0.000 0.819 46 A HN 0.162 nan 8.150 nan 0.000 0.442 47 E N 0.138 120.322 120.200 -0.026 0.000 2.072 47 E HA -0.151 4.199 4.350 -0.000 0.000 0.191 47 E C 2.010 178.601 176.600 -0.016 0.000 0.985 47 E CA 0.927 57.316 56.400 -0.018 0.000 0.801 47 E CB -0.323 29.371 29.700 -0.010 0.000 0.750 47 E HN 0.593 nan 8.360 nan 0.000 0.452 48 R N 0.293 120.783 120.500 -0.017 0.000 2.328 48 R HA 0.031 4.371 4.340 -0.000 0.000 0.207 48 R C 1.586 177.875 176.300 -0.019 0.000 1.056 48 R CA 0.750 56.841 56.100 -0.015 0.000 1.016 48 R CB 0.063 30.354 30.300 -0.015 0.000 0.872 48 R HN 0.012 nan 8.270 nan 0.000 0.471 49 A N -0.290 122.516 122.820 -0.024 0.000 2.430 49 A HA 0.345 4.665 4.320 -0.000 0.000 0.243 49 A C 1.199 178.769 177.584 -0.024 0.000 1.254 49 A CA 0.364 52.384 52.037 -0.027 0.000 0.914 49 A CB 0.375 19.352 19.000 -0.038 0.000 0.998 49 A HN 0.314 nan 8.150 nan 0.000 0.515 50 G N -0.310 108.479 108.800 -0.018 0.000 2.143 50 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.248 50 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.248 50 G C -0.013 174.879 174.900 -0.014 0.000 0.991 50 G CA 0.389 45.482 45.100 -0.012 0.000 0.689 50 G HN 0.507 nan 8.290 nan 0.000 0.522 51 I N 2.438 122.990 120.570 -0.028 0.000 2.336 51 I HA 0.349 4.519 4.170 -0.000 0.000 0.292 51 I C -1.469 174.619 176.117 -0.049 0.000 0.991 51 I CA -2.535 58.738 61.300 -0.046 0.000 1.227 51 I CB 1.695 39.652 38.000 -0.071 0.000 1.366 51 I HN -0.080 nan 8.210 nan 0.000 0.466 52 P HA 0.150 nan 4.420 nan 0.000 0.272 52 P C -0.597 176.645 177.300 -0.096 0.000 1.230 52 P CA -0.084 62.992 63.100 -0.040 0.000 0.788 52 P CB 0.995 32.707 31.700 0.020 0.000 0.949 53 T N -0.614 113.906 114.554 -0.057 0.000 2.901 53 T HA 0.728 5.078 4.350 -0.000 0.000 0.293 53 T C -0.391 174.291 174.700 -0.030 0.000 1.084 53 T CA -0.973 61.089 62.100 -0.063 0.000 1.008 53 T CB 1.781 70.629 68.868 -0.034 0.000 1.170 53 T HN 0.301 nan 8.240 nan 0.000 0.509 54 R N 0.638 121.121 120.500 -0.028 0.000 2.584 54 R HA 0.593 4.933 4.340 -0.000 0.000 0.276 54 R C -1.681 174.637 176.300 0.031 0.000 1.046 54 R CA -0.708 55.398 56.100 0.011 0.000 0.906 54 R CB 2.296 32.602 30.300 0.010 0.000 1.215 54 R HN 0.623 nan 8.270 nan 0.000 0.449 55 V N 4.738 124.688 119.914 0.060 0.000 2.370 55 V HA 0.515 4.635 4.120 -0.000 0.000 0.283 55 V C 0.206 176.380 176.094 0.133 0.000 1.023 55 V CA -0.528 61.827 62.300 0.092 0.000 0.857 55 V CB 1.552 33.423 31.823 0.080 0.000 0.985 55 V HN 0.544 nan 8.190 nan 0.000 0.443 56 I N 4.553 125.237 120.570 0.190 0.000 2.437 56 I HA 0.333 4.503 4.170 -0.000 0.000 0.279 56 I C -0.163 176.216 176.117 0.437 0.000 1.028 56 I CA -0.477 60.994 61.300 0.284 0.000 1.142 56 I CB 1.441 39.556 38.000 0.192 0.000 1.266 56 I HN 0.489 nan 8.210 nan 0.000 0.461 57 N N 5.598 124.513 118.700 0.359 0.000 2.411 57 N HA 0.024 4.764 4.740 -0.000 0.000 0.259 57 N C 1.396 177.067 175.510 0.268 0.000 1.103 57 N CA -0.050 53.144 53.050 0.241 0.000 0.954 57 N CB 0.605 39.135 38.487 0.070 0.000 1.085 57 N HN 0.483 nan 8.380 nan 0.000 0.485 58 H N 3.097 122.179 119.070 0.020 0.000 2.489 58 H HA -0.005 4.551 4.556 -0.000 0.000 0.293 58 H C 0.296 175.600 175.328 -0.039 0.000 1.066 58 H CA 0.793 56.657 56.048 -0.307 0.000 1.305 58 H CB 0.272 29.474 29.762 -0.933 0.000 1.386 58 H HN 0.401 nan 8.280 nan 0.000 0.551 59 K N 1.068 121.179 120.400 -0.481 0.000 2.365 59 K HA 0.074 4.394 4.320 -0.000 0.000 0.199 59 K C 1.956 178.485 176.600 -0.118 0.000 1.045 59 K CA 0.239 56.356 56.287 -0.284 0.000 0.962 59 K CB 0.112 32.419 32.500 -0.321 0.000 0.759 59 K HN 0.421 nan 8.250 nan 0.000 0.469 60 L N 0.007 121.178 121.223 -0.087 0.000 2.611 60 L HA 0.116 4.456 4.340 -0.000 0.000 0.229 60 L C 0.038 176.662 176.870 -0.410 0.000 1.137 60 L CA -0.064 54.639 54.840 -0.229 0.000 0.901 60 L CB -0.223 41.657 42.059 -0.298 0.000 1.098 60 L HN -0.035 nan 8.230 nan 0.000 0.456 61 Y N -0.918 119.396 120.300 0.024 0.000 2.621 61 Y HA 0.293 4.843 4.550 -0.000 0.000 0.334 61 Y C 1.194 177.115 175.900 0.035 0.000 1.074 61 Y CA -0.991 57.145 58.100 0.060 0.000 1.149 61 Y CB 1.130 39.672 38.460 0.136 0.000 1.302 61 Y HN -0.232 nan 8.280 nan 0.000 0.501 62 K N 0.639 121.163 120.400 0.207 0.000 2.314 62 K HA 0.089 4.409 4.320 -0.000 0.000 0.198 62 K C -0.252 176.417 176.600 0.114 0.000 1.045 62 K CA 0.766 57.125 56.287 0.120 0.000 0.988 62 K CB 0.051 32.608 32.500 0.095 0.000 0.783 62 K HN 0.781 nan 8.250 nan 0.000 0.484 63 N N -1.661 117.130 118.700 0.152 0.000 3.261 63 N HA 0.139 4.879 4.740 -0.000 0.000 0.248 63 N C -0.121 175.465 175.510 0.126 0.000 1.498 63 N CA -0.866 52.250 53.050 0.110 0.000 0.884 63 N CB 0.973 39.511 38.487 0.086 0.000 1.428 63 N HN -0.315 nan 8.380 nan 0.000 0.517 64 R N -0.039 120.519 120.500 0.095 0.000 2.094 64 R HA -0.099 4.241 4.340 -0.000 0.000 0.239 64 R C 1.891 178.272 176.300 0.136 0.000 1.137 64 R CA 2.298 58.470 56.100 0.120 0.000 0.943 64 R CB -0.548 29.803 30.300 0.085 0.000 0.850 64 R HN 0.440 nan 8.270 nan 0.000 0.433 65 V N 1.359 121.335 119.914 0.103 0.000 2.392 65 V HA -0.237 3.883 4.120 -0.000 0.000 0.249 65 V C 2.218 178.356 176.094 0.073 0.000 1.059 65 V CA 1.766 64.120 62.300 0.091 0.000 1.051 65 V CB -0.424 31.451 31.823 0.087 0.000 0.658 65 V HN 0.315 nan 8.190 nan 0.000 0.455 66 E N -0.616 119.640 120.200 0.094 0.000 2.106 66 E HA -0.163 4.187 4.350 -0.000 0.000 0.192 66 E C 1.953 178.481 176.600 -0.120 0.000 0.984 66 E CA 1.127 57.580 56.400 0.088 0.000 0.806 66 E CB -0.381 29.457 29.700 0.231 0.000 0.750 66 E HN 0.646 nan 8.360 nan 0.000 0.458 67 F N 2.654 122.383 119.950 -0.368 0.000 2.084 67 F HA -0.163 4.364 4.527 -0.000 0.000 0.296 67 F C 1.594 177.167 175.800 -0.379 0.000 1.111 67 F CA 1.587 59.188 58.000 -0.665 0.000 1.224 67 F CB -0.209 38.582 39.000 -0.348 0.000 0.991 67 F HN -0.130 nan 8.300 nan 0.000 0.471 68 D N -0.126 120.069 120.400 -0.341 0.000 2.149 68 D HA -0.155 4.485 4.640 -0.000 0.000 0.198 68 D C 2.480 178.659 176.300 -0.201 0.000 0.990 68 D CA 1.588 55.327 54.000 -0.436 0.000 0.839 68 D CB -0.504 40.165 40.800 -0.218 0.000 0.948 68 D HN 0.268 nan 8.370 nan 0.000 0.460 69 S N 0.067 115.719 115.700 -0.080 0.000 2.382 69 S HA -0.118 4.352 4.470 -0.000 0.000 0.228 69 S C 2.052 176.637 174.600 -0.025 0.000 1.027 69 S CA 0.979 59.189 58.200 0.017 0.000 0.991 69 S CB -0.160 63.066 63.200 0.043 0.000 0.823 69 S HN 0.380 nan 8.310 nan 0.000 0.469 70 A N 1.380 124.112 122.820 -0.146 0.000 1.930 70 A HA -0.016 4.304 4.320 -0.000 0.000 0.217 70 A C 2.034 179.550 177.584 -0.113 0.000 1.175 70 A CA 1.060 53.034 52.037 -0.105 0.000 0.627 70 A CB -0.616 18.280 19.000 -0.173 0.000 0.815 70 A HN 0.489 nan 8.150 nan 0.000 0.443 71 I N -0.541 119.876 120.570 -0.254 0.000 2.202 71 I HA -0.230 3.940 4.170 -0.000 0.000 0.242 71 I C 2.255 178.383 176.117 0.018 0.000 1.091 71 I CA 1.891 63.068 61.300 -0.206 0.000 1.368 71 I CB -0.415 37.324 38.000 -0.436 0.000 1.058 71 I HN 0.340 nan 8.210 nan 0.000 0.410 72 D N 0.837 121.334 120.400 0.162 0.000 2.178 72 D HA -0.208 4.432 4.640 -0.000 0.000 0.201 72 D C 2.045 178.460 176.300 0.191 0.000 0.980 72 D CA 0.876 55.056 54.000 0.301 0.000 0.842 72 D CB 0.063 41.084 40.800 0.367 0.000 0.948 72 D HN 0.108 nan 8.370 nan 0.000 0.472 73 L N -0.263 121.033 121.223 0.122 0.000 2.042 73 L HA -0.126 4.214 4.340 -0.000 0.000 0.210 73 L C 2.179 179.123 176.870 0.123 0.000 1.076 73 L CA 1.298 56.200 54.840 0.104 0.000 0.749 73 L CB -0.363 41.744 42.059 0.080 0.000 0.893 73 L HN 0.011 nan 8.230 nan 0.000 0.432 74 V N -0.618 119.369 119.914 0.123 0.000 2.427 74 V HA -0.270 3.850 4.120 -0.000 0.000 0.248 74 V C 2.456 178.690 176.094 0.233 0.000 1.051 74 V CA 1.720 64.126 62.300 0.177 0.000 1.048 74 V CB -0.489 31.399 31.823 0.109 0.000 0.666 74 V HN 0.409 nan 8.190 nan 0.000 0.456 75 L N -0.464 120.861 121.223 0.169 0.000 2.083 75 L HA -0.142 4.198 4.340 -0.000 0.000 0.209 75 L C 2.723 179.746 176.870 0.255 0.000 1.083 75 L CA 1.329 56.282 54.840 0.187 0.000 0.752 75 L CB -0.623 41.545 42.059 0.182 0.000 0.899 75 L HN 0.319 nan 8.230 nan 0.000 0.433 76 E N 0.036 120.368 120.200 0.220 0.000 2.106 76 E HA -0.239 4.111 4.350 -0.000 0.000 0.192 76 E C 1.968 178.635 176.600 0.111 0.000 0.984 76 E CA 0.851 57.343 56.400 0.153 0.000 0.806 76 E CB -0.075 29.687 29.700 0.103 0.000 0.750 76 E HN 0.495 nan 8.360 nan 0.000 0.458 77 E N -0.371 119.898 120.200 0.115 0.000 2.160 77 E HA -0.165 4.185 4.350 -0.000 0.000 0.195 77 E C 0.700 177.216 176.600 -0.139 0.000 0.991 77 E CA 0.795 57.187 56.400 -0.013 0.000 0.810 77 E CB -0.004 29.693 29.700 -0.005 0.000 0.742 77 E HN 0.151 nan 8.360 nan 0.000 0.466 78 F N 0.316 120.283 119.950 0.028 0.000 2.639 78 F HA 0.230 4.757 4.527 -0.000 0.000 0.300 78 F C 0.529 176.346 175.800 0.029 0.000 1.109 78 F CA -0.036 57.976 58.000 0.020 0.000 1.335 78 F CB 0.542 39.546 39.000 0.006 0.000 1.014 78 F HN -0.223 nan 8.300 nan 0.000 0.537 79 S N 1.277 117.071 115.700 0.156 0.000 3.559 79 S HA -0.180 4.290 4.470 -0.000 0.000 0.369 79 S C 0.377 175.066 174.600 0.149 0.000 0.987 79 S CA -0.111 58.161 58.200 0.120 0.000 1.187 79 S CB -1.778 61.462 63.200 0.066 0.000 0.914 79 S HN 0.135 nan 8.310 nan 0.000 0.480 80 I N 1.795 122.486 120.570 0.202 0.000 2.634 80 I HA 0.104 4.274 4.170 -0.000 0.000 0.284 80 I C 1.477 177.750 176.117 0.260 0.000 1.124 80 I CA 0.187 61.600 61.300 0.187 0.000 1.417 80 I CB 0.498 38.572 38.000 0.123 0.000 1.396 80 I HN 0.237 nan 8.210 nan 0.000 0.571 81 D N 4.769 125.282 120.400 0.189 0.000 2.431 81 D HA 0.294 4.934 4.640 -0.000 0.000 0.227 81 D C 0.427 176.882 176.300 0.259 0.000 1.030 81 D CA 0.860 54.984 54.000 0.207 0.000 0.897 81 D CB 1.339 42.202 40.800 0.105 0.000 1.058 81 D HN 0.325 nan 8.370 nan 0.000 0.500 82 I N 1.012 121.663 120.570 0.136 0.000 2.686 82 I HA 0.235 4.405 4.170 -0.000 0.000 0.295 82 I C -0.996 175.069 176.117 -0.086 0.000 1.114 82 I CA -0.876 60.467 61.300 0.072 0.000 1.038 82 I CB 3.355 41.386 38.000 0.052 0.000 1.238 82 I HN -0.390 nan 8.210 nan 0.000 0.420 83 V N 4.171 123.996 119.914 -0.148 0.000 2.495 83 V HA 0.403 4.523 4.120 -0.000 0.000 0.298 83 V C -0.660 175.361 176.094 -0.122 0.000 1.031 83 V CA -0.513 61.639 62.300 -0.247 0.000 0.871 83 V CB 1.748 33.299 31.823 -0.455 0.000 0.988 83 V HN 0.780 nan 8.190 nan 0.000 0.432 84 C N 5.880 125.105 119.300 -0.126 0.000 2.345 84 C HA 0.591 5.051 4.460 -0.000 0.000 0.323 84 C C 0.037 175.024 174.990 -0.005 0.000 1.276 84 C CA -0.844 58.158 59.018 -0.027 0.000 1.543 84 C CB 0.609 28.248 27.740 -0.169 0.000 2.211 84 C HN 0.726 nan 8.230 nan 0.000 0.493 85 L N 3.655 124.953 121.223 0.125 0.000 2.255 85 L HA 0.537 4.877 4.340 -0.000 0.000 0.289 85 L C 0.487 177.513 176.870 0.260 0.000 1.046 85 L CA 0.049 54.956 54.840 0.112 0.000 0.816 85 L CB 0.693 42.823 42.059 0.118 0.000 1.197 85 L HN 0.825 nan 8.230 nan 0.000 0.427 86 A N 2.770 125.719 122.820 0.215 0.000 2.802 86 A HA 0.610 4.930 4.320 -0.000 0.000 0.344 86 A C 0.859 178.562 177.584 0.197 0.000 1.215 86 A CA 0.120 52.322 52.037 0.274 0.000 0.821 86 A CB 0.385 19.491 19.000 0.176 0.000 1.099 86 A HN 0.976 nan 8.150 nan 0.000 0.479 87 G N 0.127 109.042 108.800 0.191 0.000 2.132 87 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.228 87 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.228 87 G C -0.157 174.854 174.900 0.186 0.000 1.000 87 G CA 0.111 45.301 45.100 0.150 0.000 0.693 87 G HN 1.098 nan 8.290 nan 0.000 0.515 88 F N 2.298 122.271 119.950 0.038 0.000 2.438 88 F HA 0.629 5.156 4.527 -0.000 0.000 0.360 88 F C 0.914 176.721 175.800 0.012 0.000 1.118 88 F CA -1.449 56.565 58.000 0.022 0.000 1.164 88 F CB 0.487 39.498 39.000 0.018 0.000 1.131 88 F HN 0.045 nan 8.300 nan 0.000 0.527 89 M N 7.495 126.891 119.600 -0.341 0.000 3.654 89 M HA 0.299 4.779 4.480 -0.000 0.000 0.212 89 M C -0.556 175.453 176.300 -0.485 0.000 1.354 89 M CA 0.202 55.314 55.300 -0.312 0.000 1.564 89 M CB -1.061 31.420 32.600 -0.198 0.000 1.056 89 M HN 0.374 nan 8.290 nan 0.000 0.608 90 R N 0.905 121.080 120.500 -0.543 0.000 2.739 90 R HA 0.621 4.961 4.340 -0.000 0.000 0.271 90 R C -0.859 175.349 176.300 -0.153 0.000 1.010 90 R CA -0.769 55.071 56.100 -0.434 0.000 0.897 90 R CB 2.158 32.095 30.300 -0.606 0.000 1.236 90 R HN 0.227 nan 8.270 nan 0.000 0.466 91 I N 3.318 123.838 120.570 -0.082 0.000 2.321 91 I HA 0.343 4.513 4.170 -0.000 0.000 0.291 91 I C 0.425 176.574 176.117 0.053 0.000 0.998 91 I CA -0.699 60.607 61.300 0.010 0.000 1.227 91 I CB 0.895 38.897 38.000 0.002 0.000 1.368 91 I HN 0.348 nan 8.210 nan 0.000 0.466 92 L N 5.229 126.513 121.223 0.102 0.000 2.371 92 L HA 0.245 4.585 4.340 -0.000 0.000 0.272 92 L C 1.121 178.067 176.870 0.127 0.000 1.124 92 L CA -0.311 54.589 54.840 0.100 0.000 0.816 92 L CB 0.850 42.993 42.059 0.139 0.000 1.129 92 L HN 0.730 nan 8.230 nan 0.000 0.448 93 S N 1.346 117.121 115.700 0.124 0.000 2.576 93 S HA 0.093 4.563 4.470 -0.000 0.000 0.272 93 S C 1.307 176.013 174.600 0.177 0.000 1.352 93 S CA -0.238 58.044 58.200 0.138 0.000 1.021 93 S CB 1.184 64.463 63.200 0.132 0.000 0.887 93 S HN 0.798 nan 8.310 nan 0.000 0.542 94 G N 1.851 110.731 108.800 0.132 0.000 2.491 94 G HA2 -0.132 3.828 3.960 -0.000 0.000 0.218 94 G HA3 -0.132 3.828 3.960 -0.000 0.000 0.218 94 G C -0.501 174.481 174.900 0.136 0.000 1.180 94 G CA 0.906 46.079 45.100 0.121 0.000 0.774 94 G HN 0.721 nan 8.290 nan 0.000 0.562 95 P HA -0.134 nan 4.420 nan 0.000 0.217 95 P C 1.713 179.112 177.300 0.165 0.000 1.150 95 P CA 0.840 64.011 63.100 0.119 0.000 0.832 95 P CB -0.182 31.580 31.700 0.104 0.000 0.787 96 F N 1.125 121.137 119.950 0.104 0.000 2.134 96 F HA -0.159 4.368 4.527 -0.000 0.000 0.299 96 F C 2.087 178.024 175.800 0.227 0.000 1.097 96 F CA 1.281 59.385 58.000 0.174 0.000 1.264 96 F CB -0.725 38.364 39.000 0.148 0.000 1.001 96 F HN -0.326 nan 8.300 nan 0.000 0.479 97 V N 0.385 120.515 119.914 0.359 0.000 2.427 97 V HA -0.294 3.826 4.120 -0.000 0.000 0.248 97 V C 2.214 178.381 176.094 0.122 0.000 1.051 97 V CA 2.082 64.536 62.300 0.257 0.000 1.048 97 V CB -0.768 31.192 31.823 0.228 0.000 0.666 97 V HN 0.404 nan 8.190 nan 0.000 0.456 98 Q N 0.042 119.887 119.800 0.074 0.000 2.050 98 Q HA -0.254 4.086 4.340 -0.000 0.000 0.202 98 Q C 2.377 178.332 176.000 -0.074 0.000 0.980 98 Q CA 1.813 57.620 55.803 0.006 0.000 0.840 98 Q CB -0.279 28.460 28.738 0.002 0.000 0.898 98 Q HN 0.579 nan 8.270 nan 0.000 0.424 99 K N 0.133 120.447 120.400 -0.143 0.000 2.063 99 K HA -0.180 4.140 4.320 -0.000 0.000 0.208 99 K C 0.900 177.193 176.600 -0.511 0.000 1.048 99 K CA 1.341 57.415 56.287 -0.354 0.000 0.928 99 K CB -0.028 32.196 32.500 -0.460 0.000 0.713 99 K HN 0.236 nan 8.250 nan 0.000 0.442 100 W N 1.901 123.051 121.300 -0.251 0.000 3.330 100 W HA 0.194 4.854 4.660 -0.000 0.000 0.348 100 W C 0.035 176.493 176.519 -0.101 0.000 1.205 100 W CA -0.718 56.505 57.345 -0.203 0.000 1.841 100 W CB -0.247 29.038 29.460 -0.291 0.000 1.084 100 W HN 0.076 nan 8.180 nan 0.000 0.665 101 N N 1.165 119.885 118.700 0.034 0.000 2.294 101 N HA 0.011 4.751 4.740 -0.000 0.000 0.263 101 N C 1.329 176.808 175.510 -0.051 0.000 1.281 101 N CA 1.690 54.743 53.050 0.004 0.000 0.846 101 N CB 0.475 38.936 38.487 -0.043 0.000 1.061 101 N HN 0.399 nan 8.380 nan 0.000 0.478 102 G N 3.202 111.930 108.800 -0.120 0.000 2.179 102 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.260 102 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.260 102 G C 0.493 175.382 174.900 -0.017 0.000 0.977 102 G CA 0.508 45.406 45.100 -0.338 0.000 0.641 102 G HN 0.712 nan 8.290 nan 0.000 0.533 103 K N -1.056 119.459 120.400 0.191 0.000 2.533 103 K HA 0.449 4.769 4.320 -0.000 0.000 0.202 103 K C 0.178 176.955 176.600 0.295 0.000 1.096 103 K CA -0.106 56.355 56.287 0.291 0.000 1.056 103 K CB 0.904 33.597 32.500 0.322 0.000 0.890 103 K HN 0.411 nan 8.250 nan 0.000 0.552 104 M N 2.136 121.923 119.600 0.311 0.000 2.263 104 M HA 0.401 4.881 4.480 -0.000 0.000 0.295 104 M C -1.898 174.500 176.300 0.164 0.000 1.028 104 M CA -0.723 54.683 55.300 0.177 0.000 0.921 104 M CB 1.305 33.987 32.600 0.136 0.000 1.601 104 M HN -0.077 nan 8.290 nan 0.000 0.440 105 L N 3.227 124.481 121.223 0.051 0.000 2.334 105 L HA 0.671 5.011 4.340 -0.000 0.000 0.273 105 L C -0.790 176.037 176.870 -0.071 0.000 1.013 105 L CA -0.939 53.861 54.840 -0.066 0.000 0.816 105 L CB 1.971 44.018 42.059 -0.021 0.000 1.278 105 L HN 0.725 nan 8.230 nan 0.000 0.431 106 N N 1.310 119.805 118.700 -0.341 0.000 2.229 106 N HA 0.604 5.344 4.740 -0.000 0.000 0.298 106 N C -1.598 173.571 175.510 -0.568 0.000 1.114 106 N CA -0.545 52.292 53.050 -0.356 0.000 0.776 106 N CB 2.322 40.603 38.487 -0.344 0.000 1.501 106 N HN 0.558 nan 8.380 nan 0.000 0.474 107 I N 1.682 121.983 120.570 -0.448 0.000 2.404 107 I HA 0.426 4.596 4.170 -0.000 0.000 0.293 107 I C -1.292 174.787 176.117 -0.064 0.000 0.992 107 I CA -0.328 60.709 61.300 -0.438 0.000 1.149 107 I CB 0.937 38.577 38.000 -0.601 0.000 1.315 107 I HN 0.728 nan 8.210 nan 0.000 0.446 108 H N 7.854 126.875 119.070 -0.082 0.000 2.589 108 H HA 0.570 5.126 4.556 -0.000 0.000 0.351 108 H C -2.460 172.854 175.328 -0.024 0.000 1.074 108 H CA -2.079 53.965 56.048 -0.007 0.000 1.203 108 H CB 2.305 32.109 29.762 0.071 0.000 1.558 108 H HN 0.341 nan 8.280 nan 0.000 0.522 109 P HA 0.092 nan 4.420 nan 0.000 0.228 109 P C -1.094 176.070 177.300 -0.227 0.000 1.748 109 P CA 0.129 63.041 63.100 -0.314 0.000 0.909 109 P CB -0.291 31.160 31.700 -0.416 0.000 1.882 110 S N -0.359 115.337 115.700 -0.008 0.000 2.611 110 S HA 0.409 4.879 4.470 -0.000 0.000 0.268 110 S C -1.015 173.684 174.600 0.164 0.000 1.156 110 S CA -0.933 57.356 58.200 0.148 0.000 0.817 110 S CB 0.772 64.143 63.200 0.285 0.000 1.122 110 S HN -0.012 nan 8.310 nan 0.000 0.466 111 L N 2.311 123.616 121.223 0.136 0.000 2.358 111 L HA 0.379 4.719 4.340 -0.000 0.000 0.274 111 L C -0.254 176.635 176.870 0.032 0.000 1.136 111 L CA -0.573 54.311 54.840 0.073 0.000 0.970 111 L CB 0.016 42.106 42.059 0.051 0.000 1.314 111 L HN 0.560 nan 8.230 nan 0.000 0.427 112 L N 4.902 126.143 121.223 0.029 0.000 2.499 112 L HA 0.031 4.371 4.340 -0.000 0.000 0.281 112 L C -0.696 176.135 176.870 -0.064 0.000 1.234 112 L CA -0.939 53.874 54.840 -0.045 0.000 0.839 112 L CB 0.239 42.234 42.059 -0.107 0.000 1.104 112 L HN 0.431 nan 8.230 nan 0.000 0.500 113 P HA 0.014 nan 4.420 nan 0.000 0.249 113 P C 0.112 177.320 177.300 -0.155 0.000 1.241 113 P CA 0.123 63.151 63.100 -0.119 0.000 0.781 113 P CB 0.314 31.951 31.700 -0.104 0.000 1.088 114 S N 0.315 115.894 115.700 -0.202 0.000 2.592 114 S HA 0.281 4.751 4.470 -0.000 0.000 0.271 114 S C 0.140 174.579 174.600 -0.267 0.000 1.326 114 S CA -0.303 57.638 58.200 -0.432 0.000 1.024 114 S CB -0.489 62.303 63.200 -0.680 0.000 0.921 114 S HN 0.211 nan 8.310 nan 0.000 0.527 115 F N -0.152 119.812 119.950 0.024 0.000 2.773 115 F HA -0.234 4.293 4.527 -0.000 0.000 0.251 115 F C 0.664 176.524 175.800 0.101 0.000 1.020 115 F CA 0.111 58.138 58.000 0.046 0.000 0.924 115 F CB -1.410 37.613 39.000 0.039 0.000 0.919 115 F HN 0.436 nan 8.300 nan 0.000 0.846 116 K N 0.965 121.451 120.400 0.143 0.000 2.138 116 K HA 0.592 4.912 4.320 -0.000 0.000 0.251 116 K C 1.024 177.696 176.600 0.120 0.000 1.015 116 K CA 0.050 56.364 56.287 0.045 0.000 0.917 116 K CB 0.757 33.225 32.500 -0.052 0.000 1.021 116 K HN 0.545 nan 8.250 nan 0.000 0.485 117 G N 0.445 109.308 108.800 0.105 0.000 2.660 117 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.215 117 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.215 117 G C -0.338 174.652 174.900 0.150 0.000 1.345 117 G CA -0.319 44.849 45.100 0.114 0.000 0.877 117 G HN 0.768 nan 8.290 nan 0.000 0.549 118 S N 0.198 115.938 115.700 0.066 0.000 2.614 118 S HA 0.477 4.947 4.470 -0.000 0.000 0.265 118 S C 0.755 175.348 174.600 -0.011 0.000 1.303 118 S CA 0.578 58.791 58.200 0.021 0.000 1.000 118 S CB 0.988 64.188 63.200 -0.000 0.000 0.935 118 S HN 1.924 nan 8.310 nan 0.000 0.551 119 N N -0.249 118.418 118.700 -0.055 0.000 2.714 119 N HA -0.194 4.546 4.740 -0.000 0.000 0.253 119 N C 0.882 176.314 175.510 -0.130 0.000 1.024 119 N CA 0.754 53.756 53.050 -0.081 0.000 0.726 119 N CB -1.620 36.840 38.487 -0.044 0.000 0.908 119 N HN 0.862 nan 8.380 nan 0.000 0.542 120 A N 0.374 123.060 122.820 -0.223 0.000 1.908 120 A HA -0.217 4.103 4.320 -0.000 0.000 0.218 120 A C 1.837 179.220 177.584 -0.334 0.000 1.181 120 A CA 1.463 53.345 52.037 -0.259 0.000 0.627 120 A CB -0.416 18.389 19.000 -0.324 0.000 0.818 120 A HN 0.597 nan 8.150 nan 0.000 0.445 121 H N -0.168 118.801 119.070 -0.169 0.000 2.353 121 H HA -0.104 4.452 4.556 -0.000 0.000 0.300 121 H C 1.997 177.206 175.328 -0.199 0.000 1.090 121 H CA 1.716 57.659 56.048 -0.176 0.000 1.327 121 H CB -0.441 29.251 29.762 -0.117 0.000 1.383 121 H HN 0.693 nan 8.280 nan 0.000 0.508 122 E N 0.736 120.908 120.200 -0.047 0.000 2.110 122 E HA -0.158 4.192 4.350 -0.000 0.000 0.193 122 E C 2.298 178.803 176.600 -0.157 0.000 0.988 122 E CA 0.691 57.044 56.400 -0.078 0.000 0.804 122 E CB 0.006 29.676 29.700 -0.050 0.000 0.745 122 E HN 0.546 nan 8.360 nan 0.000 0.458 123 Q N 0.186 119.836 119.800 -0.250 0.000 2.046 123 Q HA -0.134 4.206 4.340 -0.000 0.000 0.200 123 Q C 2.305 177.918 176.000 -0.644 0.000 0.975 123 Q CA 1.292 56.879 55.803 -0.360 0.000 0.836 123 Q CB -0.167 28.361 28.738 -0.349 0.000 0.896 123 Q HN 0.252 nan 8.270 nan 0.000 0.428 124 A N 0.835 123.099 122.820 -0.926 0.000 1.902 124 A HA -0.162 4.158 4.320 -0.000 0.000 0.217 124 A C 2.048 179.463 177.584 -0.281 0.000 1.181 124 A CA 1.139 52.689 52.037 -0.811 0.000 0.623 124 A CB -0.632 18.060 19.000 -0.514 0.000 0.818 124 A HN 0.285 nan 8.150 nan 0.000 0.443 125 L N -0.836 120.271 121.223 -0.193 0.000 2.109 125 L HA -0.121 4.219 4.340 -0.000 0.000 0.207 125 L C 2.617 179.444 176.870 -0.070 0.000 1.086 125 L CA 0.969 55.752 54.840 -0.095 0.000 0.760 125 L CB -0.437 41.580 42.059 -0.071 0.000 0.910 125 L HN 0.327 nan 8.230 nan 0.000 0.437 126 E N -0.255 119.893 120.200 -0.086 0.000 2.072 126 E HA -0.153 4.197 4.350 -0.000 0.000 0.191 126 E C 2.185 178.778 176.600 -0.012 0.000 0.985 126 E CA 1.612 57.986 56.400 -0.043 0.000 0.801 126 E CB -0.287 29.390 29.700 -0.039 0.000 0.750 126 E HN 0.405 nan 8.360 nan 0.000 0.452 127 T N -0.894 113.656 114.554 -0.006 0.000 2.857 127 T HA 0.020 4.370 4.350 -0.000 0.000 0.266 127 T C 1.286 176.025 174.700 0.064 0.000 1.048 127 T CA 1.487 63.630 62.100 0.073 0.000 1.139 127 T CB -0.120 68.877 68.868 0.215 0.000 0.874 127 T HN 0.437 nan 8.240 nan 0.000 0.455 128 G N 1.346 110.170 108.800 0.040 0.000 2.131 128 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.201 128 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.201 128 G C 0.253 175.187 174.900 0.057 0.000 1.000 128 G CA -0.076 45.046 45.100 0.037 0.000 0.680 128 G HN 0.859 nan 8.290 nan 0.000 0.514 129 V N -1.306 118.664 119.914 0.092 0.000 3.096 129 V HA 0.728 4.848 4.120 -0.000 0.000 0.306 129 V C 1.434 177.567 176.094 0.065 0.000 1.088 129 V CA 1.197 63.560 62.300 0.105 0.000 1.129 129 V CB 1.224 33.161 31.823 0.190 0.000 1.014 129 V HN 1.049 nan 8.190 nan 0.000 0.486 130 T N -1.129 113.458 114.554 0.056 0.000 3.054 130 T HA 0.380 4.730 4.350 -0.000 0.000 0.255 130 T C 0.177 174.901 174.700 0.040 0.000 1.035 130 T CA 0.067 62.189 62.100 0.037 0.000 0.941 130 T CB 0.058 68.941 68.868 0.026 0.000 1.026 130 T HN 0.655 nan 8.240 nan 0.000 0.533 131 V N 0.979 120.929 119.914 0.059 0.000 2.623 131 V HA 0.701 4.821 4.120 -0.000 0.000 0.304 131 V C -0.169 175.982 176.094 0.096 0.000 1.054 131 V CA -0.566 61.770 62.300 0.060 0.000 0.882 131 V CB 1.754 33.605 31.823 0.047 0.000 1.002 131 V HN 0.445 nan 8.190 nan 0.000 0.424 132 T N 2.275 116.885 114.554 0.094 0.000 2.565 132 T HA 0.971 5.321 4.350 -0.000 0.000 0.266 132 T C -0.084 174.676 174.700 0.100 0.000 0.905 132 T CA 0.263 62.444 62.100 0.134 0.000 1.122 132 T CB 1.804 70.761 68.868 0.150 0.000 1.437 132 T HN 1.417 nan 8.240 nan 0.000 0.506 133 G N -0.533 108.332 108.800 0.108 0.000 2.367 133 G HA2 0.429 4.389 3.960 -0.000 0.000 0.272 133 G HA3 0.429 4.389 3.960 -0.000 0.000 0.272 133 G C -0.977 173.968 174.900 0.074 0.000 1.271 133 G CA 0.084 45.231 45.100 0.078 0.000 0.893 133 G HN 1.591 nan 8.290 nan 0.000 0.485 134 C N -1.827 117.505 119.300 0.053 0.000 2.994 134 C HA 0.990 5.450 4.460 -0.000 0.000 0.304 134 C C -0.179 174.837 174.990 0.044 0.000 1.273 134 C CA -0.572 58.469 59.018 0.039 0.000 1.537 134 C CB 1.201 28.948 27.740 0.011 0.000 2.001 134 C HN 1.081 nan 8.230 nan 0.000 0.471 135 T N 1.205 115.790 114.554 0.053 0.000 2.912 135 T HA 0.637 4.987 4.350 -0.000 0.000 0.299 135 T C -0.967 173.738 174.700 0.009 0.000 1.052 135 T CA -0.362 61.774 62.100 0.060 0.000 0.996 135 T CB 1.725 70.662 68.868 0.114 0.000 1.070 135 T HN 0.777 nan 8.240 nan 0.000 0.465 136 V N 4.264 124.149 119.914 -0.050 0.000 2.448 136 V HA 0.672 4.792 4.120 -0.000 0.000 0.295 136 V C -0.546 175.488 176.094 -0.100 0.000 1.025 136 V CA -0.702 61.472 62.300 -0.211 0.000 0.859 136 V CB 1.040 32.707 31.823 -0.259 0.000 0.988 136 V HN 1.114 nan 8.190 nan 0.000 0.431 137 H N 2.284 121.245 119.070 -0.183 0.000 3.008 137 H HA 0.715 5.271 4.556 -0.000 0.000 0.354 137 H C -1.415 173.839 175.328 -0.124 0.000 1.252 137 H CA -1.007 54.961 56.048 -0.132 0.000 1.117 137 H CB 0.946 30.688 29.762 -0.032 0.000 1.857 137 H HN 0.296 nan 8.280 nan 0.000 0.547 138 F N 0.774 120.792 119.950 0.113 0.000 2.410 138 F HA 0.369 4.896 4.527 -0.000 0.000 0.334 138 F C 0.229 176.139 175.800 0.184 0.000 1.134 138 F CA -0.429 57.619 58.000 0.080 0.000 1.227 138 F CB 1.092 40.142 39.000 0.083 0.000 1.194 138 F HN 0.346 nan 8.300 nan 0.000 0.571 139 V N 2.838 122.955 119.914 0.339 0.000 2.407 139 V HA 0.686 4.806 4.120 -0.000 0.000 0.278 139 V C 0.184 176.416 176.094 0.230 0.000 1.037 139 V CA -0.671 61.797 62.300 0.280 0.000 0.900 139 V CB 0.764 32.714 31.823 0.211 0.000 0.983 139 V HN 0.895 nan 8.190 nan 0.000 0.459 140 A N 3.157 126.091 122.820 0.190 0.000 2.346 140 A HA 0.614 4.934 4.320 -0.000 0.000 0.313 140 A C 0.716 178.364 177.584 0.107 0.000 1.140 140 A CA -0.601 51.512 52.037 0.126 0.000 0.826 140 A CB 0.807 19.863 19.000 0.094 0.000 1.332 140 A HN 0.815 nan 8.150 nan 0.000 0.457 141 E N 0.288 120.538 120.200 0.083 0.000 2.501 141 E HA -0.123 4.227 4.350 -0.000 0.000 0.203 141 E C -0.702 175.935 176.600 0.061 0.000 1.072 141 E CA 0.983 57.428 56.400 0.076 0.000 0.885 141 E CB -0.193 29.542 29.700 0.058 0.000 0.813 141 E HN 0.602 nan 8.360 nan 0.000 0.556 142 D N -1.316 119.116 120.400 0.053 0.000 2.763 142 D HA -0.002 4.638 4.640 -0.000 0.000 0.235 142 D C 0.423 176.737 176.300 0.023 0.000 1.334 142 D CA -0.750 53.270 54.000 0.034 0.000 0.950 142 D CB 1.120 41.931 40.800 0.019 0.000 1.433 142 D HN -0.125 nan 8.370 nan 0.000 0.580 143 V N -0.481 119.443 119.914 0.017 0.000 3.306 143 V HA 0.117 4.237 4.120 -0.000 0.000 0.309 143 V C -0.465 175.589 176.094 -0.066 0.000 1.173 143 V CA 0.710 63.003 62.300 -0.012 0.000 1.324 143 V CB -1.172 30.645 31.823 -0.009 0.000 1.036 143 V HN 0.465 nan 8.190 nan 0.000 0.420 144 D N 0.246 120.613 120.400 -0.056 0.000 2.497 144 D HA 0.496 5.136 4.640 -0.000 0.000 0.256 144 D C 1.299 177.562 176.300 -0.063 0.000 1.273 144 D CA 0.641 54.596 54.000 -0.074 0.000 0.812 144 D CB 0.866 41.636 40.800 -0.049 0.000 1.190 144 D HN 0.545 nan 8.370 nan 0.000 0.524 145 A N 0.488 123.285 122.820 -0.038 0.000 2.624 145 A HA 0.566 4.886 4.320 -0.000 0.000 0.287 145 A C 1.046 178.639 177.584 0.015 0.000 1.087 145 A CA -0.118 51.911 52.037 -0.014 0.000 0.964 145 A CB 0.214 19.215 19.000 0.003 0.000 1.231 145 A HN 0.094 nan 8.150 nan 0.000 0.551 146 G N 0.548 109.351 108.800 0.005 0.000 2.365 146 G HA2 0.404 4.364 3.960 -0.000 0.000 0.249 146 G HA3 0.404 4.364 3.960 -0.000 0.000 0.249 146 G C -0.058 174.917 174.900 0.124 0.000 1.288 146 G CA -0.149 45.020 45.100 0.115 0.000 0.887 146 G HN 0.277 nan 8.290 nan 0.000 0.524 147 Q N 1.258 121.190 119.800 0.220 0.000 2.289 147 Q HA 0.094 4.434 4.340 -0.000 0.000 0.273 147 Q C 0.646 176.801 176.000 0.257 0.000 1.029 147 Q CA 0.345 56.287 55.803 0.231 0.000 0.896 147 Q CB 1.503 30.411 28.738 0.284 0.000 1.182 147 Q HN 0.478 nan 8.270 nan 0.000 0.385 148 I N 3.673 124.344 120.570 0.168 0.000 2.496 148 I HA -0.001 4.169 4.170 -0.000 0.000 0.285 148 I C 1.356 177.561 176.117 0.147 0.000 1.080 148 I CA 0.052 61.436 61.300 0.140 0.000 1.404 148 I CB 0.574 38.626 38.000 0.088 0.000 1.403 148 I HN 0.580 nan 8.210 nan 0.000 0.539 149 I N 5.373 125.993 120.570 0.082 0.000 2.899 149 I HA 0.135 4.305 4.170 -0.000 0.000 0.257 149 I C -0.128 176.071 176.117 0.136 0.000 1.115 149 I CA 0.613 61.956 61.300 0.072 0.000 1.451 149 I CB 0.326 38.251 38.000 -0.125 0.000 1.251 149 I HN 0.324 nan 8.210 nan 0.000 0.456 150 L N 0.069 121.338 121.223 0.077 0.000 2.465 150 L HA 0.500 4.840 4.340 -0.000 0.000 0.257 150 L C -1.199 175.706 176.870 0.058 0.000 0.988 150 L CA -0.311 54.583 54.840 0.090 0.000 0.827 150 L CB 2.159 44.267 42.059 0.083 0.000 1.397 150 L HN 0.086 nan 8.230 nan 0.000 0.410 151 Q N 1.018 120.854 119.800 0.059 0.000 2.418 151 Q HA 0.632 4.972 4.340 -0.000 0.000 0.282 151 Q C -1.653 174.372 176.000 0.042 0.000 1.044 151 Q CA -0.836 54.994 55.803 0.046 0.000 0.813 151 Q CB 3.414 32.178 28.738 0.044 0.000 1.428 151 Q HN 0.531 nan 8.270 nan 0.000 0.402 152 E N 0.599 120.822 120.200 0.038 0.000 2.278 152 E HA 0.591 4.941 4.350 -0.000 0.000 0.272 152 E C -1.661 174.959 176.600 0.034 0.000 0.890 152 E CA -0.487 55.934 56.400 0.035 0.000 0.770 152 E CB 1.631 31.351 29.700 0.033 0.000 1.212 152 E HN 0.698 nan 8.360 nan 0.000 0.415 153 A N 3.060 125.899 122.820 0.031 0.000 2.354 153 A HA 0.540 4.860 4.320 -0.000 0.000 0.269 153 A C -0.636 176.965 177.584 0.029 0.000 1.109 153 A CA -0.348 51.709 52.037 0.033 0.000 0.800 153 A CB 0.867 19.884 19.000 0.028 0.000 1.045 153 A HN 0.352 nan 8.150 nan 0.000 0.489 154 V N 5.074 125.008 119.914 0.034 0.000 2.577 154 V HA 0.444 4.564 4.120 -0.000 0.000 0.303 154 V C -2.256 173.853 176.094 0.024 0.000 1.042 154 V CA -1.364 60.950 62.300 0.023 0.000 0.872 154 V CB 2.062 33.897 31.823 0.021 0.000 0.998 154 V HN 0.907 nan 8.190 nan 0.000 0.423 155 P HA 0.294 nan 4.420 nan 0.000 0.277 155 P C -0.877 176.426 177.300 0.005 0.000 1.240 155 P CA -0.143 62.965 63.100 0.012 0.000 0.798 155 P CB 1.694 33.399 31.700 0.007 0.000 0.979 156 V N 3.683 123.602 119.914 0.008 0.000 2.435 156 V HA 0.263 4.383 4.120 -0.000 0.000 0.290 156 V C 0.688 176.779 176.094 -0.005 0.000 1.030 156 V CA -0.502 61.797 62.300 -0.002 0.000 0.881 156 V CB 1.141 32.968 31.823 0.007 0.000 0.983 156 V HN 0.465 nan 8.190 nan 0.000 0.445 157 K N 4.095 124.486 120.400 -0.015 0.000 2.130 157 K HA 0.534 4.854 4.320 -0.000 0.000 0.268 157 K C -0.141 176.451 176.600 -0.013 0.000 0.983 157 K CA -0.748 55.532 56.287 -0.013 0.000 0.893 157 K CB 1.569 34.059 32.500 -0.017 0.000 1.066 157 K HN 0.530 nan 8.250 nan 0.000 0.450 158 R N 0.384 120.879 120.500 -0.009 0.000 2.489 158 R HA 0.049 4.389 4.340 -0.000 0.000 0.287 158 R C 0.922 177.214 176.300 -0.012 0.000 1.053 158 R CA 1.142 57.237 56.100 -0.009 0.000 1.036 158 R CB 0.326 30.623 30.300 -0.005 0.000 0.966 158 R HN 1.040 nan 8.270 nan 0.000 0.432 159 G N 2.045 110.836 108.800 -0.015 0.000 2.194 159 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.236 159 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.236 159 G C -0.076 174.810 174.900 -0.023 0.000 0.987 159 G CA -0.200 44.891 45.100 -0.017 0.000 0.635 159 G HN 0.594 nan 8.290 nan 0.000 0.520 160 D N 1.754 122.137 120.400 -0.027 0.000 2.423 160 D HA 0.484 5.124 4.640 -0.000 0.000 0.238 160 D C 1.303 177.578 176.300 -0.040 0.000 1.142 160 D CA 1.366 55.343 54.000 -0.038 0.000 0.884 160 D CB 1.085 41.857 40.800 -0.046 0.000 1.199 160 D HN 0.546 nan 8.370 nan 0.000 0.438 161 T N -2.357 112.168 114.554 -0.047 0.000 2.938 161 T HA 0.337 4.687 4.350 -0.000 0.000 0.285 161 T C 1.399 176.062 174.700 -0.062 0.000 1.028 161 T CA -0.847 61.226 62.100 -0.045 0.000 1.005 161 T CB 0.747 69.592 68.868 -0.038 0.000 1.157 161 T HN 0.010 nan 8.240 nan 0.000 0.550 162 V N 1.005 120.887 119.914 -0.053 0.000 2.490 162 V HA -0.086 4.034 4.120 -0.000 0.000 0.250 162 V C 3.060 179.098 176.094 -0.094 0.000 1.061 162 V CA 2.264 64.527 62.300 -0.062 0.000 1.064 162 V CB -1.629 30.177 31.823 -0.028 0.000 0.670 162 V HN 1.044 nan 8.190 nan 0.000 0.461 163 A N 0.935 123.713 122.820 -0.070 0.000 1.898 163 A HA -0.200 4.120 4.320 -0.000 0.000 0.216 163 A C 2.524 180.051 177.584 -0.095 0.000 1.181 163 A CA 2.380 54.373 52.037 -0.072 0.000 0.620 163 A CB -0.970 18.004 19.000 -0.044 0.000 0.819 163 A HN 0.620 nan 8.150 nan 0.000 0.442 164 T N -1.970 112.532 114.554 -0.086 0.000 2.821 164 T HA -0.086 4.264 4.350 -0.000 0.000 0.267 164 T C 1.754 176.379 174.700 -0.126 0.000 1.046 164 T CA 1.422 63.470 62.100 -0.086 0.000 1.139 164 T CB -0.400 68.431 68.868 -0.061 0.000 0.871 164 T HN 0.203 nan 8.240 nan 0.000 0.454 165 L N 1.397 122.520 121.223 -0.167 0.000 2.109 165 L HA 0.190 4.530 4.340 -0.000 0.000 0.207 165 L C 2.746 179.373 176.870 -0.405 0.000 1.086 165 L CA 1.740 56.442 54.840 -0.230 0.000 0.760 165 L CB -1.069 40.859 42.059 -0.217 0.000 0.910 165 L HN 0.359 nan 8.230 nan 0.000 0.437 166 S N -0.691 114.703 115.700 -0.510 0.000 2.370 166 S HA -0.230 4.240 4.470 -0.000 0.000 0.226 166 S C 1.887 176.333 174.600 -0.257 0.000 1.033 166 S CA 1.658 59.507 58.200 -0.585 0.000 1.011 166 S CB -0.272 62.746 63.200 -0.302 0.000 0.852 166 S HN 0.634 nan 8.310 nan 0.000 0.457 167 E N 0.381 120.479 120.200 -0.171 0.000 2.051 167 E HA -0.166 4.184 4.350 -0.000 0.000 0.192 167 E C 2.426 178.962 176.600 -0.106 0.000 0.991 167 E CA 1.083 57.420 56.400 -0.105 0.000 0.799 167 E CB -0.181 29.474 29.700 -0.074 0.000 0.748 167 E HN 0.425 nan 8.360 nan 0.000 0.449 168 R N 0.543 120.976 120.500 -0.112 0.000 2.081 168 R HA -0.119 4.221 4.340 -0.000 0.000 0.235 168 R C 2.223 178.474 176.300 -0.082 0.000 1.131 168 R CA 1.053 57.102 56.100 -0.085 0.000 0.960 168 R CB -0.044 30.213 30.300 -0.073 0.000 0.856 168 R HN 0.044 nan 8.270 nan 0.000 0.436 169 V N 1.065 120.921 119.914 -0.096 0.000 2.515 169 V HA -0.185 3.935 4.120 -0.000 0.000 0.250 169 V C 2.165 178.217 176.094 -0.070 0.000 1.058 169 V CA 1.582 63.859 62.300 -0.038 0.000 1.064 169 V CB -0.384 31.481 31.823 0.070 0.000 0.675 169 V HN 0.228 nan 8.190 nan 0.000 0.461 170 K N 0.379 120.708 120.400 -0.119 0.000 2.097 170 K HA -0.084 4.236 4.320 -0.000 0.000 0.206 170 K C 1.869 178.197 176.600 -0.454 0.000 1.049 170 K CA 1.419 57.561 56.287 -0.242 0.000 0.933 170 K CB -0.492 31.887 32.500 -0.202 0.000 0.717 170 K HN 0.405 nan 8.250 nan 0.000 0.442 171 L N -0.594 120.471 121.223 -0.263 0.000 2.131 171 L HA -0.133 4.207 4.340 -0.000 0.000 0.210 171 L C 2.282 179.092 176.870 -0.101 0.000 1.092 171 L CA 1.186 55.918 54.840 -0.180 0.000 0.759 171 L CB -0.497 41.525 42.059 -0.062 0.000 0.903 171 L HN 0.211 nan 8.230 nan 0.000 0.435 172 A N -0.199 122.575 122.820 -0.077 0.000 1.930 172 A HA -0.157 4.163 4.320 -0.000 0.000 0.215 172 A C 2.138 179.723 177.584 0.002 0.000 1.176 172 A CA 1.058 53.085 52.037 -0.016 0.000 0.632 172 A CB -0.279 18.718 19.000 -0.005 0.000 0.819 172 A HN 0.386 nan 8.150 nan 0.000 0.445 173 E N -0.491 119.684 120.200 -0.042 0.000 2.085 173 E HA -0.237 4.113 4.350 -0.000 0.000 0.194 173 E C 1.608 178.310 176.600 0.170 0.000 0.994 173 E CA 1.535 57.952 56.400 0.027 0.000 0.801 173 E CB -0.384 29.313 29.700 -0.005 0.000 0.743 173 E HN 0.851 nan 8.360 nan 0.000 0.453 174 H N -0.197 118.925 119.070 0.088 0.000 2.543 174 H HA -0.011 4.545 4.556 -0.000 0.000 0.286 174 H C 1.741 177.113 175.328 0.073 0.000 1.037 174 H CA 0.438 56.534 56.048 0.081 0.000 1.250 174 H CB 0.263 30.055 29.762 0.050 0.000 1.373 174 H HN 0.033 nan 8.280 nan 0.000 0.580 175 K N 0.567 121.073 120.400 0.176 0.000 2.172 175 K HA 0.034 4.354 4.320 -0.000 0.000 0.203 175 K C 2.152 178.823 176.600 0.117 0.000 1.040 175 K CA 0.782 57.141 56.287 0.120 0.000 0.974 175 K CB 0.277 32.827 32.500 0.083 0.000 0.857 175 K HN 0.262 nan 8.250 nan 0.000 0.464 176 I N -1.869 118.771 120.570 0.115 0.000 2.617 176 I HA -0.065 4.105 4.170 -0.000 0.000 0.256 176 I C 2.098 178.316 176.117 0.168 0.000 1.167 176 I CA 0.963 62.328 61.300 0.108 0.000 1.469 176 I CB -0.291 37.747 38.000 0.064 0.000 1.098 176 I HN 0.019 nan 8.210 nan 0.000 0.436 177 F N 2.618 122.582 119.950 0.024 0.000 2.084 177 F HA -0.033 4.494 4.527 -0.000 0.000 0.296 177 F C -0.257 175.535 175.800 -0.013 0.000 1.111 177 F CA 1.066 59.066 58.000 0.000 0.000 1.224 177 F CB -0.787 38.223 39.000 0.016 0.000 0.991 177 F HN 0.094 nan 8.300 nan 0.000 0.471 178 P HA -0.165 nan 4.420 nan 0.000 0.217 178 P C 1.200 178.527 177.300 0.045 0.000 1.150 178 P CA 1.970 65.086 63.100 0.027 0.000 0.832 178 P CB -0.208 31.500 31.700 0.012 0.000 0.787 179 A N -0.023 122.843 122.820 0.077 0.000 1.933 179 A HA -0.080 4.240 4.320 -0.000 0.000 0.218 179 A C 2.284 179.896 177.584 0.047 0.000 1.175 179 A CA 1.961 54.035 52.037 0.061 0.000 0.628 179 A CB -1.521 17.524 19.000 0.075 0.000 0.814 179 A HN 0.196 nan 8.150 nan 0.000 0.444 180 A N -0.609 122.252 122.820 0.070 0.000 1.929 180 A HA 0.063 4.383 4.320 -0.000 0.000 0.216 180 A C 2.074 179.655 177.584 -0.006 0.000 1.176 180 A CA 1.532 53.582 52.037 0.021 0.000 0.628 180 A CB -0.524 18.494 19.000 0.029 0.000 0.816 180 A HN 0.666 nan 8.150 nan 0.000 0.444 181 L N -0.307 120.935 121.223 0.031 0.000 2.083 181 L HA -0.161 4.179 4.340 -0.000 0.000 0.209 181 L C 2.391 179.242 176.870 -0.032 0.000 1.083 181 L CA 2.688 57.517 54.840 -0.017 0.000 0.752 181 L CB -0.696 41.322 42.059 -0.069 0.000 0.899 181 L HN 0.481 nan 8.230 nan 0.000 0.433 182 Q N -0.586 119.199 119.800 -0.025 0.000 2.119 182 Q HA -0.130 4.210 4.340 -0.000 0.000 0.201 182 Q C 2.080 178.057 176.000 -0.039 0.000 0.972 182 Q CA 1.778 57.566 55.803 -0.025 0.000 0.847 182 Q CB -0.384 28.347 28.738 -0.011 0.000 0.903 182 Q HN 0.623 nan 8.270 nan 0.000 0.433 183 L N -0.912 120.273 121.223 -0.063 0.000 2.046 183 L HA -0.141 4.199 4.340 -0.000 0.000 0.208 183 L C 2.183 178.973 176.870 -0.132 0.000 1.077 183 L CA 0.917 55.680 54.840 -0.129 0.000 0.747 183 L CB -0.375 41.552 42.059 -0.220 0.000 0.896 183 L HN 0.129 nan 8.230 nan 0.000 0.432 184 V N -0.338 119.521 119.914 -0.093 0.000 2.488 184 V HA -0.133 3.987 4.120 -0.000 0.000 0.246 184 V C 2.604 178.695 176.094 -0.004 0.000 1.046 184 V CA 1.486 63.767 62.300 -0.031 0.000 1.053 184 V CB -0.484 31.344 31.823 0.008 0.000 0.679 184 V HN 0.432 nan 8.190 nan 0.000 0.458 185 A N 0.585 123.397 122.820 -0.013 0.000 2.014 185 A HA -0.128 4.192 4.320 -0.000 0.000 0.218 185 A C 2.368 179.947 177.584 -0.008 0.000 1.163 185 A CA 1.770 53.804 52.037 -0.004 0.000 0.652 185 A CB -0.431 18.562 19.000 -0.012 0.000 0.808 185 A HN 0.658 nan 8.150 nan 0.000 0.449 186 S N -2.375 113.313 115.700 -0.019 0.000 2.575 186 S HA 0.388 4.858 4.470 -0.000 0.000 0.215 186 S C 1.431 176.021 174.600 -0.016 0.000 0.966 186 S CA 1.047 59.239 58.200 -0.014 0.000 0.911 186 S CB -0.082 63.110 63.200 -0.014 0.000 0.780 186 S HN 1.825 nan 8.310 nan 0.000 0.514 187 G N 0.693 109.478 108.800 -0.024 0.000 2.176 187 G HA2 -0.323 3.637 3.960 -0.000 0.000 0.253 187 G HA3 -0.323 3.637 3.960 -0.000 0.000 0.253 187 G C 0.850 175.722 174.900 -0.046 0.000 0.979 187 G CA 0.578 45.664 45.100 -0.024 0.000 0.641 187 G HN 0.520 nan 8.290 nan 0.000 0.530 188 T N -0.455 114.055 114.554 -0.073 0.000 2.788 188 T HA 0.166 4.516 4.350 -0.000 0.000 0.268 188 T C 1.080 175.635 174.700 -0.240 0.000 1.044 188 T CA 1.576 63.614 62.100 -0.103 0.000 1.139 188 T CB 0.171 68.975 68.868 -0.107 0.000 0.867 188 T HN 0.513 nan 8.240 nan 0.000 0.454 189 V N 1.559 121.283 119.914 -0.317 0.000 2.540 189 V HA 0.492 4.612 4.120 -0.000 0.000 0.302 189 V C -0.612 175.410 176.094 -0.118 0.000 1.035 189 V CA -0.842 61.202 62.300 -0.427 0.000 0.873 189 V CB 1.873 33.294 31.823 -0.671 0.000 0.992 189 V HN 0.282 nan 8.190 nan 0.000 0.428 190 Q N 2.826 122.591 119.800 -0.057 0.000 2.501 190 Q HA 0.577 4.917 4.340 -0.000 0.000 0.288 190 Q C -1.318 174.662 176.000 -0.033 0.000 1.051 190 Q CA -0.864 54.937 55.803 -0.003 0.000 0.788 190 Q CB 3.271 31.992 28.738 -0.028 0.000 1.469 190 Q HN 0.592 nan 8.270 nan 0.000 0.416 191 L N 1.850 122.961 121.223 -0.187 0.000 2.259 191 L HA 0.478 4.818 4.340 -0.000 0.000 0.288 191 L C 0.231 177.020 176.870 -0.134 0.000 1.051 191 L CA -0.246 54.444 54.840 -0.251 0.000 0.824 191 L CB 0.287 42.005 42.059 -0.569 0.000 1.206 191 L HN 0.831 nan 8.230 nan 0.000 0.429 192 G N 2.910 111.675 108.800 -0.058 0.000 2.690 192 G HA2 -0.024 3.936 3.960 -0.000 0.000 0.239 192 G HA3 -0.024 3.936 3.960 -0.000 0.000 0.239 192 G C 0.443 175.314 174.900 -0.050 0.000 1.233 192 G CA -0.331 44.748 45.100 -0.035 0.000 0.847 192 G HN 0.823 nan 8.290 nan 0.000 0.588 193 E N -0.423 119.754 120.200 -0.038 0.000 2.511 193 E HA -0.091 4.259 4.350 -0.000 0.000 0.196 193 E C 1.546 178.129 176.600 -0.029 0.000 1.066 193 E CA 0.609 56.985 56.400 -0.040 0.000 0.871 193 E CB -0.020 29.659 29.700 -0.034 0.000 0.863 193 E HN 0.797 nan 8.360 nan 0.000 0.520 194 N N -0.721 117.967 118.700 -0.019 0.000 2.322 194 N HA 0.055 4.795 4.740 -0.000 0.000 0.194 194 N C 1.041 176.545 175.510 -0.010 0.000 1.126 194 N CA 0.253 53.297 53.050 -0.010 0.000 0.845 194 N CB 0.641 39.128 38.487 -0.000 0.000 0.976 194 N HN 0.033 nan 8.380 nan 0.000 0.475 195 G N 0.754 109.541 108.800 -0.022 0.000 2.160 195 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.251 195 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.251 195 G C -0.474 174.425 174.900 -0.002 0.000 1.008 195 G CA 0.107 45.194 45.100 -0.021 0.000 0.724 195 G HN 0.324 nan 8.290 nan 0.000 0.514 196 K N -0.526 119.878 120.400 0.007 0.000 2.375 196 K HA 0.629 4.949 4.320 -0.000 0.000 0.249 196 K C 0.098 176.735 176.600 0.060 0.000 0.942 196 K CA -1.427 54.885 56.287 0.041 0.000 0.806 196 K CB 2.216 34.743 32.500 0.045 0.000 1.227 196 K HN 0.150 nan 8.250 nan 0.000 0.430 197 I N 0.852 121.492 120.570 0.118 0.000 2.948 197 I HA -0.083 4.087 4.170 -0.000 0.000 0.290 197 I C -0.327 175.900 176.117 0.183 0.000 1.226 197 I CA 0.397 61.803 61.300 0.175 0.000 1.413 197 I CB 0.402 38.562 38.000 0.267 0.000 1.352 197 I HN 0.638 nan 8.210 nan 0.000 0.597 198 C N 7.345 126.749 119.300 0.174 0.000 2.701 198 C HA 0.585 5.045 4.460 -0.000 0.000 0.336 198 C C -1.519 173.585 174.990 0.189 0.000 1.123 198 C CA -0.657 58.477 59.018 0.193 0.000 1.326 198 C CB -0.150 27.647 27.740 0.095 0.000 1.833 198 C HN 0.745 nan 8.230 nan 0.000 0.473 199 W N 4.702 126.030 121.300 0.047 0.000 2.551 199 W HA 0.622 5.282 4.660 -0.000 0.000 0.330 199 W C 0.211 176.750 176.519 0.034 0.000 1.063 199 W CA -0.464 56.908 57.345 0.045 0.000 1.222 199 W CB 1.235 30.719 29.460 0.040 0.000 1.349 199 W HN 0.637 nan 8.180 nan 0.000 0.536 200 V N 0.000 120.044 119.914 0.216 0.000 2.409 200 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 200 V CA 0.000 62.383 62.300 0.139 0.000 1.235 200 V CB 0.000 31.876 31.823 0.089 0.000 1.184 200 V HN 0.000 nan 8.190 nan 0.000 0.556