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 3kqf_1_C DATA FIRST_RESID 4 DATA SEQUENCE LQNISVDYAT PHVVKISLNR ERQANSLSLA LLEELQNILT QINEEANTRV DATA SEQUENCE VILTGAGEKA FCAGADLKER AGXNEEQVRH AVSXIRTTXE XVEQLPQPVI DATA SEQUENCE AAINGIALGG GTELSLACDF RIAAESASLG LTETTLAIIP GAGGTQRLPR DATA SEQUENCE LIGVGRAKEL IYTGRRISAQ EAKEYGLVEF VVPVHLLEEK AIEIAEKIAS DATA SEQUENCE NGPIAVRLAK EAISNGIQVD LHTGLQXEKQ AYEGVIHTKD RLEGLQAFKE DATA SEQUENCE KRTPXYKGE 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 4 L HA 0.000 nan 4.340 nan 0.000 0.249 4 L C 0.000 176.873 176.870 0.004 0.000 1.165 4 L CA 0.000 54.846 54.840 0.010 0.000 0.813 4 L CB 0.000 42.065 42.059 0.010 0.000 0.961 5 Q N 0.369 120.169 119.800 0.001 0.000 2.200 5 Q HA 0.195 4.534 4.340 -0.001 0.000 0.197 5 Q C 1.036 177.031 176.000 -0.007 0.000 0.953 5 Q CA 1.017 56.819 55.803 -0.002 0.000 0.851 5 Q CB 0.194 28.931 28.738 -0.002 0.000 0.938 5 Q HN 0.432 nan 8.270 nan 0.000 0.488 6 N N 0.607 119.301 118.700 -0.011 0.000 2.254 6 N HA 0.171 4.911 4.740 -0.001 0.000 0.190 6 N C 0.637 176.131 175.510 -0.027 0.000 1.107 6 N CA 0.162 53.201 53.050 -0.019 0.000 0.869 6 N CB 1.408 39.883 38.487 -0.021 0.000 0.983 6 N HN 0.337 nan 8.380 nan 0.000 0.487 7 I N -2.259 118.299 120.570 -0.021 0.000 2.894 7 I HA 0.541 4.711 4.170 -0.001 0.000 0.302 7 I C -0.902 175.206 176.117 -0.015 0.000 1.188 7 I CA -1.030 60.254 61.300 -0.027 0.000 1.014 7 I CB 2.408 40.389 38.000 -0.031 0.000 1.242 7 I HN -0.211 nan 8.210 nan 0.000 0.430 8 S N 3.427 119.115 115.700 -0.019 0.000 2.513 8 S HA 0.876 5.346 4.470 -0.001 0.000 0.299 8 S C -0.833 173.757 174.600 -0.017 0.000 1.087 8 S CA -0.615 57.580 58.200 -0.008 0.000 1.012 8 S CB 1.984 65.179 63.200 -0.008 0.000 1.044 8 S HN 0.617 nan 8.310 nan 0.000 0.485 9 V N 1.939 121.853 119.914 -0.001 0.000 2.680 9 V HA 0.673 4.792 4.120 -0.001 0.000 0.309 9 V C -1.157 174.928 176.094 -0.015 0.000 1.052 9 V CA -0.575 61.707 62.300 -0.030 0.000 0.908 9 V CB 1.910 33.750 31.823 0.028 0.000 1.001 9 V HN 1.039 nan 8.190 nan 0.000 0.431 10 D N 1.713 122.045 120.400 -0.114 0.000 2.686 10 D HA 0.364 5.003 4.640 -0.001 0.000 0.249 10 D C -0.936 175.272 176.300 -0.154 0.000 1.260 10 D CA -0.335 53.633 54.000 -0.054 0.000 0.910 10 D CB 1.445 42.220 40.800 -0.042 0.000 1.323 10 D HN 0.472 nan 8.370 nan 0.000 0.561 11 Y N 1.953 122.252 120.300 -0.003 0.000 2.681 11 Y HA 0.366 4.916 4.550 -0.001 0.000 0.267 11 Y C 1.814 177.706 175.900 -0.013 0.000 1.166 11 Y CA -0.166 57.931 58.100 -0.006 0.000 1.209 11 Y CB 0.865 39.320 38.460 -0.008 0.000 1.161 11 Y HN 0.576 nan 8.280 nan 0.000 0.534 12 A N -0.629 122.249 122.820 0.096 0.000 2.067 12 A HA -0.051 4.268 4.320 -0.001 0.000 0.219 12 A C 1.208 178.812 177.584 0.033 0.000 1.158 12 A CA 1.097 53.167 52.037 0.055 0.000 0.661 12 A CB -0.456 18.564 19.000 0.034 0.000 0.801 12 A HN 0.186 nan 8.150 nan 0.000 0.452 13 T N 2.519 117.088 114.554 0.026 0.000 2.743 13 T HA 0.442 4.791 4.350 -0.001 0.000 0.293 13 T C -2.716 171.993 174.700 0.014 0.000 0.945 13 T CA -1.061 61.048 62.100 0.015 0.000 1.030 13 T CB 1.173 70.048 68.868 0.011 0.000 0.912 13 T HN 0.037 nan 8.240 nan 0.000 0.483 14 P HA 0.003 nan 4.420 nan 0.000 0.262 14 P C 0.514 177.786 177.300 -0.047 0.000 1.182 14 P CA 0.431 63.456 63.100 -0.124 0.000 0.761 14 P CB 0.137 31.733 31.700 -0.172 0.000 0.795 15 H N -1.710 117.401 119.070 0.068 0.000 3.631 15 H HA -0.141 4.414 4.556 -0.002 0.000 0.202 15 H C -0.112 175.244 175.328 0.048 0.000 1.029 15 H CA 0.715 56.801 56.048 0.063 0.000 1.208 15 H CB -1.947 27.846 29.762 0.052 0.000 1.124 15 H HN 0.179 nan 8.280 nan 0.000 0.329 16 V N 0.739 120.724 119.914 0.118 0.000 2.604 16 V HA 0.571 4.690 4.120 -0.001 0.000 0.305 16 V C 0.003 176.066 176.094 -0.053 0.000 1.043 16 V CA -0.715 61.609 62.300 0.039 0.000 0.888 16 V CB 2.729 34.567 31.823 0.025 0.000 0.995 16 V HN 0.058 nan 8.190 nan 0.000 0.429 17 V N 4.745 124.575 119.914 -0.139 0.000 2.540 17 V HA 0.601 4.721 4.120 -0.001 0.000 0.302 17 V C -0.542 175.410 176.094 -0.237 0.000 1.035 17 V CA -0.564 61.521 62.300 -0.358 0.000 0.873 17 V CB 1.828 33.310 31.823 -0.568 0.000 0.992 17 V HN 0.837 nan 8.190 nan 0.000 0.428 18 K N 7.049 127.308 120.400 -0.236 0.000 2.293 18 K HA 0.546 4.866 4.320 -0.001 0.000 0.267 18 K C -1.013 175.509 176.600 -0.130 0.000 1.010 18 K CA -0.318 55.888 56.287 -0.135 0.000 0.875 18 K CB 1.657 34.103 32.500 -0.088 0.000 1.106 18 K HN 0.624 nan 8.250 nan 0.000 0.450 19 I N 2.071 122.586 120.570 -0.093 0.000 2.339 19 I HA 0.157 4.327 4.170 -0.001 0.000 0.290 19 I C -0.016 176.071 176.117 -0.050 0.000 0.994 19 I CA -0.361 60.895 61.300 -0.074 0.000 1.191 19 I CB 1.688 39.649 38.000 -0.066 0.000 1.343 19 I HN 0.311 nan 8.210 nan 0.000 0.458 20 S N 6.923 122.595 115.700 -0.047 0.000 2.473 20 S HA 0.552 5.021 4.470 -0.001 0.000 0.307 20 S C -0.237 174.323 174.600 -0.066 0.000 1.094 20 S CA -0.696 57.477 58.200 -0.045 0.000 1.070 20 S CB 1.363 64.548 63.200 -0.026 0.000 1.019 20 S HN 0.362 nan 8.310 nan 0.000 0.480 21 L N 3.306 124.464 121.223 -0.107 0.000 2.410 21 L HA 0.320 4.659 4.340 -0.001 0.000 0.273 21 L C 0.477 177.298 176.870 -0.081 0.000 1.144 21 L CA -0.284 54.483 54.840 -0.121 0.000 0.863 21 L CB 0.059 41.996 42.059 -0.204 0.000 1.140 21 L HN 0.562 nan 8.230 nan 0.000 0.463 22 N N 3.391 122.055 118.700 -0.058 0.000 2.818 22 N HA 0.224 4.964 4.740 -0.001 0.000 0.301 22 N C -0.683 174.808 175.510 -0.032 0.000 1.821 22 N CA -0.324 52.704 53.050 -0.038 0.000 0.930 22 N CB 0.364 38.835 38.487 -0.025 0.000 1.263 22 N HN 0.458 nan 8.380 nan 0.000 0.487 23 R N 0.832 121.309 120.500 -0.037 0.000 2.674 23 R HA 0.187 4.527 4.340 -0.001 0.000 0.270 23 R C 0.305 176.591 176.300 -0.024 0.000 1.492 23 R CA -0.180 55.903 56.100 -0.028 0.000 1.624 23 R CB 0.610 30.890 30.300 -0.033 0.000 1.307 23 R HN 0.381 nan 8.270 nan 0.000 0.683 24 E N 0.531 120.721 120.200 -0.017 0.000 2.085 24 E HA -0.213 4.137 4.350 -0.001 0.000 0.194 24 E C 1.302 177.899 176.600 -0.006 0.000 0.994 24 E CA 1.158 57.552 56.400 -0.010 0.000 0.801 24 E CB 0.169 29.867 29.700 -0.003 0.000 0.743 24 E HN 0.088 nan 8.360 nan 0.000 0.453 25 R N 0.670 121.167 120.500 -0.005 0.000 2.152 25 R HA -0.087 4.253 4.340 -0.001 0.000 0.232 25 R C 1.107 177.405 176.300 -0.004 0.000 1.117 25 R CA 1.048 57.147 56.100 -0.003 0.000 0.981 25 R CB -0.052 30.247 30.300 -0.002 0.000 0.870 25 R HN 0.140 nan 8.270 nan 0.000 0.451 26 Q N -1.161 118.634 119.800 -0.008 0.000 2.189 26 Q HA 0.456 4.796 4.340 -0.001 0.000 0.221 26 Q C -0.100 175.893 176.000 -0.012 0.000 0.848 26 Q CA 0.511 56.309 55.803 -0.009 0.000 1.007 26 Q CB 0.807 29.538 28.738 -0.011 0.000 1.116 26 Q HN 0.230 nan 8.270 nan 0.000 0.481 27 A N 0.944 123.758 122.820 -0.010 0.000 2.832 27 A HA -0.302 4.018 4.320 -0.001 0.000 0.280 27 A C 0.081 177.649 177.584 -0.026 0.000 1.464 27 A CA 0.576 52.607 52.037 -0.009 0.000 0.804 27 A CB -2.169 16.832 19.000 0.001 0.000 1.020 27 A HN 0.537 nan 8.150 nan 0.000 0.563 28 N N -1.976 116.699 118.700 -0.041 0.000 2.721 28 N HA -0.213 4.527 4.740 -0.001 0.000 0.249 28 N C 0.288 175.747 175.510 -0.085 0.000 1.072 28 N CA 1.452 54.456 53.050 -0.075 0.000 0.710 28 N CB -1.992 36.428 38.487 -0.113 0.000 0.993 28 N HN 1.790 nan 8.380 nan 0.000 0.547 29 S N -0.661 115.007 115.700 -0.053 0.000 2.593 29 S HA 0.429 4.898 4.470 -0.001 0.000 0.269 29 S C 0.720 175.289 174.600 -0.051 0.000 1.334 29 S CA -0.737 57.436 58.200 -0.045 0.000 1.015 29 S CB 1.293 64.479 63.200 -0.024 0.000 0.912 29 S HN 0.279 nan 8.310 nan 0.000 0.541 30 L N 3.124 124.319 121.223 -0.047 0.000 2.334 30 L HA 0.283 4.623 4.340 -0.001 0.000 0.286 30 L C 0.784 177.636 176.870 -0.030 0.000 1.108 30 L CA -0.483 54.330 54.840 -0.046 0.000 0.875 30 L CB -0.130 41.901 42.059 -0.046 0.000 1.246 30 L HN 0.859 nan 8.230 nan 0.000 0.439 31 S N 2.154 117.839 115.700 -0.026 0.000 2.672 31 S HA 0.428 4.898 4.470 -0.001 0.000 0.276 31 S C 1.212 175.806 174.600 -0.011 0.000 1.207 31 S CA -0.927 57.265 58.200 -0.014 0.000 1.002 31 S CB 1.634 64.828 63.200 -0.011 0.000 0.998 31 S HN 0.523 nan 8.310 nan 0.000 0.542 32 L N 0.921 122.146 121.223 0.002 0.000 2.042 32 L HA -0.136 4.204 4.340 -0.001 0.000 0.210 32 L C 3.049 179.925 176.870 0.011 0.000 1.076 32 L CA 1.726 56.574 54.840 0.013 0.000 0.749 32 L CB -1.141 40.945 42.059 0.046 0.000 0.893 32 L HN 0.951 nan 8.230 nan 0.000 0.432 33 A N 0.094 122.919 122.820 0.009 0.000 1.908 33 A HA -0.239 4.080 4.320 -0.001 0.000 0.218 33 A C 2.308 179.890 177.584 -0.003 0.000 1.181 33 A CA 1.787 53.827 52.037 0.006 0.000 0.627 33 A CB -0.751 18.251 19.000 0.003 0.000 0.818 33 A HN 0.418 nan 8.150 nan 0.000 0.445 34 L N -0.509 120.707 121.223 -0.013 0.000 2.046 34 L HA -0.144 4.196 4.340 -0.001 0.000 0.208 34 L C 2.387 179.242 176.870 -0.024 0.000 1.077 34 L CA 1.436 56.263 54.840 -0.023 0.000 0.747 34 L CB -0.243 41.794 42.059 -0.035 0.000 0.896 34 L HN 0.427 nan 8.230 nan 0.000 0.432 35 L N -0.356 120.853 121.223 -0.024 0.000 2.046 35 L HA -0.234 4.105 4.340 -0.001 0.000 0.208 35 L C 2.537 179.397 176.870 -0.016 0.000 1.077 35 L CA 1.530 56.354 54.840 -0.026 0.000 0.747 35 L CB -0.633 41.406 42.059 -0.034 0.000 0.896 35 L HN 0.335 nan 8.230 nan 0.000 0.432 36 E N 0.003 120.200 120.200 -0.005 0.000 2.051 36 E HA -0.233 4.117 4.350 -0.001 0.000 0.192 36 E C 2.113 178.714 176.600 0.002 0.000 0.991 36 E CA 1.274 57.677 56.400 0.005 0.000 0.799 36 E CB -0.070 29.639 29.700 0.015 0.000 0.748 36 E HN 0.531 nan 8.360 nan 0.000 0.449 37 E N 0.561 120.760 120.200 -0.001 0.000 2.077 37 E HA -0.202 4.147 4.350 -0.001 0.000 0.193 37 E C 2.152 178.750 176.600 -0.003 0.000 0.989 37 E CA 0.685 57.084 56.400 -0.001 0.000 0.800 37 E CB -0.088 29.610 29.700 -0.004 0.000 0.746 37 E HN 0.086 nan 8.360 nan 0.000 0.452 38 L N 1.567 122.783 121.223 -0.013 0.000 2.046 38 L HA -0.217 4.123 4.340 -0.001 0.000 0.208 38 L C 2.114 178.979 176.870 -0.008 0.000 1.077 38 L CA 1.768 56.598 54.840 -0.016 0.000 0.747 38 L CB -0.436 41.605 42.059 -0.030 0.000 0.896 38 L HN 0.082 nan 8.230 nan 0.000 0.432 39 Q N -0.717 119.079 119.800 -0.006 0.000 2.061 39 Q HA -0.221 4.118 4.340 -0.001 0.000 0.204 39 Q C 1.960 177.964 176.000 0.007 0.000 0.984 39 Q CA 1.758 57.561 55.803 -0.001 0.000 0.846 39 Q CB -0.249 28.488 28.738 -0.001 0.000 0.902 39 Q HN 0.566 nan 8.270 nan 0.000 0.421 40 N N 0.783 119.489 118.700 0.009 0.000 2.104 40 N HA -0.163 4.576 4.740 -0.001 0.000 0.190 40 N C 1.618 177.141 175.510 0.022 0.000 1.024 40 N CA 0.924 53.983 53.050 0.015 0.000 0.853 40 N CB -0.271 38.225 38.487 0.015 0.000 1.008 40 N HN 0.165 nan 8.380 nan 0.000 0.424 41 I N 0.765 121.349 120.570 0.022 0.000 2.353 41 I HA -0.068 4.102 4.170 -0.001 0.000 0.248 41 I C 1.789 177.926 176.117 0.033 0.000 1.119 41 I CA 0.776 62.097 61.300 0.036 0.000 1.417 41 I CB -0.148 37.869 38.000 0.029 0.000 1.078 41 I HN 0.064 nan 8.210 nan 0.000 0.421 42 L N -0.598 120.636 121.223 0.018 0.000 2.093 42 L HA -0.199 4.141 4.340 -0.001 0.000 0.208 42 L C 2.363 179.246 176.870 0.022 0.000 1.085 42 L CA 1.602 56.451 54.840 0.015 0.000 0.755 42 L CB -1.076 40.986 42.059 0.005 0.000 0.904 42 L HN 0.185 nan 8.230 nan 0.000 0.435 43 T N -1.043 113.524 114.554 0.021 0.000 2.746 43 T HA -0.285 4.064 4.350 -0.001 0.000 0.267 43 T C 1.831 176.548 174.700 0.029 0.000 1.039 43 T CA 1.628 63.741 62.100 0.021 0.000 1.142 43 T CB -0.139 68.739 68.868 0.018 0.000 0.866 43 T HN 0.380 nan 8.240 nan 0.000 0.444 44 Q N 0.355 120.177 119.800 0.038 0.000 2.050 44 Q HA -0.059 4.280 4.340 -0.001 0.000 0.202 44 Q C 2.298 178.337 176.000 0.065 0.000 0.980 44 Q CA 1.371 57.203 55.803 0.049 0.000 0.840 44 Q CB -0.297 28.478 28.738 0.061 0.000 0.898 44 Q HN 0.522 nan 8.270 nan 0.000 0.424 45 I N 1.218 121.833 120.570 0.076 0.000 2.286 45 I HA -0.261 3.908 4.170 -0.001 0.000 0.248 45 I C 2.193 178.344 176.117 0.058 0.000 1.115 45 I CA 1.166 62.516 61.300 0.084 0.000 1.392 45 I CB -0.421 37.616 38.000 0.063 0.000 1.065 45 I HN 0.356 nan 8.210 nan 0.000 0.418 46 N N 1.031 119.755 118.700 0.040 0.000 2.192 46 N HA -0.227 4.512 4.740 -0.001 0.000 0.188 46 N C 1.478 177.006 175.510 0.030 0.000 1.013 46 N CA 1.367 54.434 53.050 0.029 0.000 0.863 46 N CB 0.084 38.584 38.487 0.022 0.000 0.990 46 N HN 0.235 nan 8.380 nan 0.000 0.430 47 E N -0.078 120.142 120.200 0.033 0.000 2.463 47 E HA 0.079 4.429 4.350 -0.001 0.000 0.193 47 E C -0.504 176.117 176.600 0.035 0.000 1.041 47 E CA 0.107 56.524 56.400 0.029 0.000 0.879 47 E CB 0.172 29.886 29.700 0.022 0.000 0.997 47 E HN 0.523 nan 8.360 nan 0.000 0.478 48 E N 0.885 121.116 120.200 0.051 0.000 1.963 48 E HA 0.298 4.647 4.350 -0.001 0.000 0.274 48 E C 0.693 177.332 176.600 0.065 0.000 1.061 48 E CA -0.270 56.169 56.400 0.065 0.000 0.847 48 E CB 1.155 30.919 29.700 0.107 0.000 1.083 48 E HN 0.053 nan 8.360 nan 0.000 0.402 49 A N 3.660 126.511 122.820 0.052 0.000 1.972 49 A HA -0.217 4.103 4.320 -0.001 0.000 0.219 49 A C 1.918 179.545 177.584 0.072 0.000 1.169 49 A CA 1.394 53.460 52.037 0.048 0.000 0.635 49 A CB -0.184 18.838 19.000 0.036 0.000 0.810 49 A HN 0.435 nan 8.150 nan 0.000 0.446 50 N N -0.448 118.313 118.700 0.102 0.000 2.494 50 N HA -0.024 4.715 4.740 -0.001 0.000 0.182 50 N C -0.205 175.450 175.510 0.241 0.000 1.076 50 N CA 0.720 53.877 53.050 0.178 0.000 0.908 50 N CB -0.254 38.327 38.487 0.157 0.000 0.967 50 N HN 0.278 nan 8.380 nan 0.000 0.449 51 T N 0.552 115.207 114.554 0.170 0.000 2.729 51 T HA 0.255 4.604 4.350 -0.001 0.000 0.296 51 T C 1.097 175.860 174.700 0.105 0.000 0.928 51 T CA -0.293 61.906 62.100 0.165 0.000 1.045 51 T CB 1.233 70.198 68.868 0.161 0.000 0.902 51 T HN 0.159 nan 8.240 nan 0.000 0.500 52 R N 1.834 122.394 120.500 0.100 0.000 2.225 52 R HA 0.325 4.665 4.340 -0.001 0.000 0.194 52 R C -0.093 176.228 176.300 0.035 0.000 0.957 52 R CA 0.193 56.317 56.100 0.040 0.000 1.042 52 R CB 0.658 30.952 30.300 -0.010 0.000 1.004 52 R HN 0.360 nan 8.270 nan 0.000 0.509 53 V N 0.877 120.816 119.914 0.041 0.000 3.012 53 V HA 0.332 4.451 4.120 -0.001 0.000 0.307 53 V C -0.780 175.307 176.094 -0.011 0.000 1.166 53 V CA -0.964 61.345 62.300 0.015 0.000 0.974 53 V CB 2.737 34.575 31.823 0.024 0.000 1.040 53 V HN -0.251 nan 8.190 nan 0.000 0.428 54 V N 4.463 124.354 119.914 -0.038 0.000 2.555 54 V HA 0.592 4.712 4.120 -0.001 0.000 0.302 54 V C -0.459 175.589 176.094 -0.077 0.000 1.038 54 V CA -0.474 61.789 62.300 -0.061 0.000 0.887 54 V CB 1.963 33.754 31.823 -0.054 0.000 0.991 54 V HN 0.689 nan 8.190 nan 0.000 0.434 55 I N 4.923 125.449 120.570 -0.074 0.000 2.433 55 I HA 0.479 4.648 4.170 -0.001 0.000 0.292 55 I C -1.037 175.060 176.117 -0.034 0.000 1.001 55 I CA -0.714 60.549 61.300 -0.061 0.000 1.119 55 I CB 1.922 39.893 38.000 -0.048 0.000 1.289 55 I HN 0.385 nan 8.210 nan 0.000 0.438 56 L N 6.327 127.555 121.223 0.009 0.000 2.333 56 L HA 0.720 5.060 4.340 -0.001 0.000 0.280 56 L C -0.408 176.583 176.870 0.201 0.000 1.004 56 L CA 0.409 55.289 54.840 0.067 0.000 0.820 56 L CB 1.786 43.898 42.059 0.088 0.000 1.247 56 L HN 0.677 nan 8.230 nan 0.000 0.416 57 T N 2.300 116.945 114.554 0.152 0.000 2.754 57 T HA 0.819 5.168 4.350 -0.001 0.000 0.296 57 T C -0.791 173.934 174.700 0.042 0.000 1.205 57 T CA -0.118 62.134 62.100 0.253 0.000 1.009 57 T CB 1.385 70.342 68.868 0.149 0.000 1.368 57 T HN 0.839 nan 8.240 nan 0.000 0.509 58 G N 0.353 109.207 108.800 0.090 0.000 2.432 58 G HA2 0.690 4.650 3.960 -0.001 0.000 0.331 58 G HA3 0.690 4.650 3.960 -0.001 0.000 0.331 58 G C -0.415 174.493 174.900 0.012 0.000 1.170 58 G CA -0.234 44.842 45.100 -0.042 0.000 0.943 58 G HN 0.936 nan 8.290 nan 0.000 0.483 59 A N -0.076 122.736 122.820 -0.015 0.000 2.386 59 A HA 0.798 5.117 4.320 -0.001 0.000 0.248 59 A C 1.175 178.768 177.584 0.014 0.000 1.082 59 A CA 0.967 53.005 52.037 0.002 0.000 0.789 59 A CB -0.117 18.878 19.000 -0.009 0.000 1.025 59 A HN 2.694 nan 8.150 nan 0.000 0.490 60 G N 0.235 109.048 108.800 0.022 0.000 2.725 60 G HA2 -0.145 3.815 3.960 -0.001 0.000 0.220 60 G HA3 -0.145 3.815 3.960 -0.001 0.000 0.220 60 G C 0.167 175.088 174.900 0.035 0.000 1.357 60 G CA 0.381 45.497 45.100 0.026 0.000 0.866 60 G HN 1.096 nan 8.290 nan 0.000 0.548 61 E N -0.768 119.452 120.200 0.032 0.000 2.583 61 E HA 0.258 4.608 4.350 -0.001 0.000 0.213 61 E C 1.750 178.364 176.600 0.024 0.000 0.989 61 E CA 0.184 56.601 56.400 0.029 0.000 0.991 61 E CB -0.010 29.708 29.700 0.030 0.000 1.040 61 E HN 0.475 nan 8.360 nan 0.000 0.481 62 K N -0.321 120.096 120.400 0.028 0.000 2.329 62 K HA 0.302 4.622 4.320 -0.001 0.000 0.198 62 K C 0.230 176.855 176.600 0.040 0.000 1.085 62 K CA 0.449 56.752 56.287 0.027 0.000 0.961 62 K CB 1.254 33.767 32.500 0.021 0.000 0.971 62 K HN -0.034 nan 8.250 nan 0.000 0.502 63 A N 0.391 123.241 122.820 0.049 0.000 2.422 63 A HA 0.412 4.732 4.320 -0.001 0.000 0.302 63 A C -0.427 177.222 177.584 0.108 0.000 1.041 63 A CA -0.687 51.393 52.037 0.071 0.000 0.708 63 A CB 0.756 19.778 19.000 0.036 0.000 1.257 63 A HN 0.160 nan 8.150 nan 0.000 0.414 64 F N 2.020 121.967 119.950 -0.005 0.000 2.123 64 F HA 0.349 4.876 4.527 -0.001 0.000 0.289 64 F C 0.684 176.480 175.800 -0.007 0.000 1.099 64 F CA 0.831 58.827 58.000 -0.007 0.000 1.234 64 F CB 0.227 39.223 39.000 -0.007 0.000 1.034 64 F HN 0.771 nan 8.300 nan 0.000 0.479 65 C N 0.826 120.106 119.300 -0.033 0.000 3.018 65 C HA 0.634 5.093 4.460 -0.001 0.000 0.413 65 C C 0.818 175.818 174.990 0.018 0.000 1.015 65 C CA -0.445 58.495 59.018 -0.130 0.000 1.233 65 C CB 0.049 27.606 27.740 -0.305 0.000 1.630 65 C HN 0.667 nan 8.230 nan 0.000 0.532 66 A N 3.576 126.396 122.820 -0.000 0.000 2.235 66 A HA 0.582 4.902 4.320 -0.001 0.000 0.208 66 A C 1.447 179.040 177.584 0.016 0.000 1.172 66 A CA 1.600 53.649 52.037 0.020 0.000 0.786 66 A CB -0.768 18.238 19.000 0.010 0.000 0.804 66 A HN 2.724 nan 8.150 nan 0.000 0.479 67 G N -1.827 106.975 108.800 0.003 0.000 2.447 67 G HA2 0.392 4.352 3.960 -0.001 0.000 0.220 67 G HA3 0.392 4.352 3.960 -0.001 0.000 0.220 67 G C 0.127 175.021 174.900 -0.010 0.000 1.261 67 G CA -0.423 44.680 45.100 0.004 0.000 1.000 67 G HN 1.570 nan 8.290 nan 0.000 0.515 68 A N -0.091 122.726 122.820 -0.005 0.000 2.498 68 A HA 0.462 4.782 4.320 -0.001 0.000 0.239 68 A C 0.602 178.182 177.584 -0.007 0.000 1.068 68 A CA 0.958 52.989 52.037 -0.009 0.000 0.766 68 A CB 0.219 19.216 19.000 -0.005 0.000 1.003 68 A HN 1.001 nan 8.150 nan 0.000 0.497 69 D N 2.216 122.610 120.400 -0.009 0.000 2.363 69 D HA 0.112 4.752 4.640 -0.001 0.000 0.263 69 D C 0.892 177.191 176.300 -0.000 0.000 1.258 69 D CA 0.136 54.133 54.000 -0.006 0.000 0.907 69 D CB 0.436 41.232 40.800 -0.007 0.000 1.107 69 D HN 0.482 nan 8.370 nan 0.000 0.495 70 L N 3.717 124.941 121.223 0.002 0.000 2.240 70 L HA -0.099 4.240 4.340 -0.001 0.000 0.211 70 L C 2.307 179.180 176.870 0.005 0.000 1.106 70 L CA 0.481 55.323 54.840 0.005 0.000 0.793 70 L CB -0.229 41.833 42.059 0.006 0.000 0.927 70 L HN 0.284 nan 8.230 nan 0.000 0.446 71 K N 0.988 121.390 120.400 0.004 0.000 2.025 71 K HA -0.220 4.100 4.320 -0.001 0.000 0.207 71 K C 2.012 178.615 176.600 0.005 0.000 1.049 71 K CA 1.561 57.850 56.287 0.004 0.000 0.933 71 K CB -0.052 32.450 32.500 0.003 0.000 0.714 71 K HN 0.198 nan 8.250 nan 0.000 0.438 72 E N -0.480 119.724 120.200 0.005 0.000 2.072 72 E HA -0.218 4.131 4.350 -0.001 0.000 0.191 72 E C 2.027 178.633 176.600 0.011 0.000 0.985 72 E CA 0.932 57.337 56.400 0.008 0.000 0.801 72 E CB -0.050 29.655 29.700 0.008 0.000 0.750 72 E HN 0.084 nan 8.360 nan 0.000 0.452 73 R N 0.540 121.046 120.500 0.009 0.000 2.096 73 R HA -0.039 4.300 4.340 -0.001 0.000 0.235 73 R C 1.942 178.248 176.300 0.011 0.000 1.127 73 R CA 1.533 57.640 56.100 0.011 0.000 0.968 73 R CB -0.695 29.610 30.300 0.008 0.000 0.861 73 R HN 0.200 nan 8.270 nan 0.000 0.440 74 A N -0.369 122.457 122.820 0.009 0.000 2.024 74 A HA 0.077 4.397 4.320 -0.001 0.000 0.220 74 A C 1.329 178.918 177.584 0.008 0.000 1.164 74 A CA 1.403 53.444 52.037 0.008 0.000 0.643 74 A CB -0.894 18.110 19.000 0.007 0.000 0.806 74 A HN 0.473 nan 8.150 nan 0.000 0.451 78 E N -0.095 120.114 120.200 0.015 0.000 2.085 78 E HA -0.258 4.091 4.350 -0.001 0.000 0.194 78 E C 0.933 177.548 176.600 0.024 0.000 0.994 78 E CA 1.671 58.082 56.400 0.017 0.000 0.801 78 E CB -0.003 29.705 29.700 0.014 0.000 0.743 78 E HN 0.725 nan 8.360 nan 0.000 0.453 79 E N 0.895 121.109 120.200 0.023 0.000 2.058 79 E HA -0.263 4.086 4.350 -0.001 0.000 0.194 79 E C 2.094 178.725 176.600 0.052 0.000 0.997 79 E CA 1.305 57.722 56.400 0.029 0.000 0.801 79 E CB 0.090 29.799 29.700 0.015 0.000 0.746 79 E HN 0.263 nan 8.360 nan 0.000 0.450 80 Q N -0.219 119.609 119.800 0.046 0.000 2.119 80 Q HA -0.121 4.218 4.340 -0.001 0.000 0.201 80 Q C 2.308 178.360 176.000 0.086 0.000 0.972 80 Q CA 1.422 57.269 55.803 0.073 0.000 0.847 80 Q CB 0.143 28.908 28.738 0.045 0.000 0.903 80 Q HN 0.202 nan 8.270 nan 0.000 0.433 81 V N 0.959 120.904 119.914 0.052 0.000 2.295 81 V HA -0.298 3.822 4.120 -0.001 0.000 0.246 81 V C 2.198 178.315 176.094 0.038 0.000 1.049 81 V CA 1.889 64.211 62.300 0.037 0.000 1.024 81 V CB -0.523 31.315 31.823 0.024 0.000 0.648 81 V HN 0.308 nan 8.190 nan 0.000 0.447 82 R N -0.733 119.795 120.500 0.046 0.000 2.083 82 R HA -0.223 4.116 4.340 -0.001 0.000 0.237 82 R C 2.368 178.701 176.300 0.055 0.000 1.137 82 R CA 2.091 58.217 56.100 0.043 0.000 0.951 82 R CB -0.571 29.756 30.300 0.045 0.000 0.851 82 R HN 0.692 nan 8.270 nan 0.000 0.434 83 H N 0.480 119.551 119.070 0.002 0.000 2.353 83 H HA -0.034 4.522 4.556 -0.001 0.000 0.300 83 H C 1.835 177.164 175.328 0.001 0.000 1.090 83 H CA 1.888 57.938 56.048 0.002 0.000 1.327 83 H CB -0.104 29.658 29.762 0.001 0.000 1.383 83 H HN 0.246 nan 8.280 nan 0.000 0.508 84 A N -0.002 122.785 122.820 -0.055 0.000 1.902 84 A HA -0.101 4.218 4.320 -0.001 0.000 0.217 84 A C 2.658 180.176 177.584 -0.111 0.000 1.181 84 A CA 1.654 53.630 52.037 -0.103 0.000 0.623 84 A CB -0.877 18.123 19.000 -0.001 0.000 0.818 84 A HN 0.346 nan 8.150 nan 0.000 0.443 85 V N -0.014 119.862 119.914 -0.063 0.000 2.515 85 V HA -0.106 4.013 4.120 -0.001 0.000 0.250 85 V C 1.867 177.919 176.094 -0.070 0.000 1.058 85 V CA 1.449 63.719 62.300 -0.049 0.000 1.064 85 V CB -0.837 30.974 31.823 -0.020 0.000 0.675 85 V HN 0.568 nan 8.190 nan 0.000 0.461 89 R N 1.238 121.715 120.500 -0.037 0.000 2.083 89 R HA -0.108 4.231 4.340 -0.001 0.000 0.237 89 R C 1.896 178.183 176.300 -0.022 0.000 1.137 89 R CA 2.254 58.340 56.100 -0.024 0.000 0.951 89 R CB -0.541 29.747 30.300 -0.021 0.000 0.851 89 R HN 0.336 nan 8.270 nan 0.000 0.434 90 T N 0.762 115.297 114.554 -0.031 0.000 2.788 90 T HA -0.077 4.272 4.350 -0.001 0.000 0.268 90 T C 1.072 175.761 174.700 -0.019 0.000 1.044 90 T CA 1.292 63.378 62.100 -0.023 0.000 1.139 90 T CB -0.162 68.689 68.868 -0.030 0.000 0.867 90 T HN 0.338 nan 8.240 nan 0.000 0.454 96 E N 0.673 120.877 120.200 0.006 0.000 2.110 96 E HA -0.236 4.114 4.350 -0.001 0.000 0.193 96 E C 1.791 178.397 176.600 0.010 0.000 0.988 96 E CA 1.820 58.226 56.400 0.009 0.000 0.804 96 E CB 0.073 29.780 29.700 0.011 0.000 0.745 96 E HN 0.689 nan 8.360 nan 0.000 0.458 97 Q N -0.064 119.741 119.800 0.008 0.000 2.403 97 Q HA 0.146 4.486 4.340 -0.001 0.000 0.203 97 Q C 0.010 176.016 176.000 0.009 0.000 0.932 97 Q CA -0.297 55.511 55.803 0.009 0.000 0.945 97 Q CB 0.372 29.115 28.738 0.008 0.000 1.045 97 Q HN 0.272 nan 8.270 nan 0.000 0.511 98 L N 2.064 123.291 121.223 0.008 0.000 2.514 98 L HA -0.036 4.303 4.340 -0.001 0.000 0.280 98 L C -1.375 175.501 176.870 0.010 0.000 1.223 98 L CA -1.050 53.795 54.840 0.009 0.000 0.864 98 L CB 0.319 42.381 42.059 0.005 0.000 1.118 98 L HN -0.007 nan 8.230 nan 0.000 0.494 99 P HA -0.130 nan 4.420 nan 0.000 0.217 99 P C -0.282 177.025 177.300 0.011 0.000 1.150 99 P CA 1.071 64.178 63.100 0.011 0.000 0.832 99 P CB 0.225 31.932 31.700 0.012 0.000 0.787 100 Q N 0.055 119.862 119.800 0.012 0.000 2.299 100 Q HA 0.292 4.632 4.340 -0.001 0.000 0.246 100 Q C -2.308 173.697 176.000 0.008 0.000 0.935 100 Q CA -2.046 53.764 55.803 0.012 0.000 0.887 100 Q CB -0.876 27.869 28.738 0.013 0.000 1.223 100 Q HN 0.062 nan 8.270 nan 0.000 0.439 101 P HA -0.022 nan 4.420 nan 0.000 0.266 101 P C -1.112 176.160 177.300 -0.047 0.000 1.195 101 P CA 0.124 63.230 63.100 0.011 0.000 0.768 101 P CB 0.556 32.292 31.700 0.059 0.000 0.838 102 V N 5.316 125.176 119.914 -0.090 0.000 2.448 102 V HA 0.382 4.501 4.120 -0.001 0.000 0.295 102 V C 0.280 176.210 176.094 -0.273 0.000 1.025 102 V CA -0.444 61.780 62.300 -0.128 0.000 0.859 102 V CB 1.408 33.188 31.823 -0.071 0.000 0.988 102 V HN 0.364 nan 8.190 nan 0.000 0.431 103 I N 4.003 124.386 120.570 -0.311 0.000 2.339 103 I HA 0.597 4.766 4.170 -0.001 0.000 0.290 103 I C 0.612 176.600 176.117 -0.215 0.000 0.994 103 I CA -0.512 60.510 61.300 -0.463 0.000 1.191 103 I CB 1.677 39.402 38.000 -0.457 0.000 1.343 103 I HN 0.680 nan 8.210 nan 0.000 0.458 104 A N 5.621 128.329 122.820 -0.186 0.000 2.347 104 A HA 0.675 4.995 4.320 -0.001 0.000 0.287 104 A C 0.306 177.806 177.584 -0.139 0.000 1.199 104 A CA -0.359 51.617 52.037 -0.102 0.000 0.851 104 A CB 0.254 19.164 19.000 -0.151 0.000 1.118 104 A HN 0.815 nan 8.150 nan 0.000 0.525 105 A N 4.163 126.948 122.820 -0.060 0.000 2.444 105 A HA 0.570 4.889 4.320 -0.001 0.000 0.332 105 A C -0.110 177.406 177.584 -0.112 0.000 1.430 105 A CA -0.391 51.615 52.037 -0.052 0.000 0.975 105 A CB -0.364 18.645 19.000 0.016 0.000 1.147 105 A HN 0.749 nan 8.150 nan 0.000 0.524 106 I N 3.901 124.304 120.570 -0.278 0.000 2.294 106 I HA 0.066 4.235 4.170 -0.001 0.000 0.295 106 I C 0.946 177.003 176.117 -0.100 0.000 1.098 106 I CA -0.465 60.591 61.300 -0.406 0.000 1.277 106 I CB 0.404 38.092 38.000 -0.520 0.000 1.434 106 I HN 0.807 nan 8.210 nan 0.000 0.498 107 N N 4.917 123.647 118.700 0.050 0.000 2.398 107 N HA 0.106 4.846 4.740 -0.001 0.000 0.188 107 N C 0.490 176.033 175.510 0.055 0.000 1.122 107 N CA 0.196 53.282 53.050 0.059 0.000 0.866 107 N CB 1.154 39.697 38.487 0.094 0.000 0.970 107 N HN 0.666 nan 8.380 nan 0.000 0.462 108 G N 0.951 109.798 108.800 0.080 0.000 2.529 108 G HA2 0.311 4.271 3.960 -0.001 0.000 0.238 108 G HA3 0.311 4.271 3.960 -0.001 0.000 0.238 108 G C -1.056 173.893 174.900 0.081 0.000 1.207 108 G CA -0.541 44.597 45.100 0.064 0.000 0.928 108 G HN 0.256 nan 8.290 nan 0.000 0.495 109 I N -0.663 119.954 120.570 0.079 0.000 2.710 109 I HA 0.532 4.701 4.170 -0.001 0.000 0.286 109 I C 0.146 176.351 176.117 0.147 0.000 1.181 109 I CA 0.047 61.395 61.300 0.081 0.000 1.430 109 I CB 1.210 39.245 38.000 0.058 0.000 1.367 109 I HN 0.730 nan 8.210 nan 0.000 0.577 110 A N 8.231 131.130 122.820 0.132 0.000 2.815 110 A HA 0.705 5.025 4.320 -0.001 0.000 0.318 110 A C -0.682 176.973 177.584 0.119 0.000 1.186 110 A CA -0.542 51.619 52.037 0.207 0.000 0.754 110 A CB 0.321 19.418 19.000 0.160 0.000 1.151 110 A HN 0.749 nan 8.150 nan 0.000 0.452 111 L N 1.762 123.045 121.223 0.099 0.000 2.346 111 L HA 0.731 5.070 4.340 -0.001 0.000 0.274 111 L C 1.318 178.222 176.870 0.056 0.000 1.007 111 L CA -0.019 54.860 54.840 0.064 0.000 0.818 111 L CB 1.749 43.837 42.059 0.048 0.000 1.284 111 L HN 1.002 nan 8.230 nan 0.000 0.424 112 G N 2.189 111.017 108.800 0.046 0.000 2.629 112 G HA2 -0.367 3.593 3.960 -0.001 0.000 0.313 112 G HA3 -0.367 3.593 3.960 -0.001 0.000 0.313 112 G C 0.957 175.882 174.900 0.042 0.000 1.217 112 G CA 0.522 45.644 45.100 0.037 0.000 0.994 112 G HN 0.986 nan 8.290 nan 0.000 0.549 113 G N 0.519 109.338 108.800 0.032 0.000 2.507 113 G HA2 0.101 4.060 3.960 -0.001 0.000 0.221 113 G HA3 0.101 4.060 3.960 -0.001 0.000 0.221 113 G C 1.881 176.812 174.900 0.051 0.000 1.119 113 G CA 2.204 47.320 45.100 0.028 0.000 0.751 113 G HN 1.798 nan 8.290 nan 0.000 0.574 114 G N -0.225 108.619 108.800 0.073 0.000 2.402 114 G HA2 -0.123 3.837 3.960 -0.001 0.000 0.216 114 G HA3 -0.123 3.837 3.960 -0.001 0.000 0.216 114 G C 1.807 176.850 174.900 0.238 0.000 1.162 114 G CA 1.626 46.822 45.100 0.159 0.000 0.777 114 G HN 0.381 nan 8.290 nan 0.000 0.539 115 T N 0.696 115.333 114.554 0.138 0.000 2.821 115 T HA -0.031 4.319 4.350 -0.001 0.000 0.267 115 T C 2.223 176.972 174.700 0.082 0.000 1.046 115 T CA 1.404 63.560 62.100 0.093 0.000 1.139 115 T CB -0.126 68.775 68.868 0.055 0.000 0.871 115 T HN 0.458 nan 8.240 nan 0.000 0.454 116 E N 0.563 120.806 120.200 0.071 0.000 2.077 116 E HA -0.119 4.230 4.350 -0.001 0.000 0.193 116 E C 2.117 178.757 176.600 0.068 0.000 0.989 116 E CA 0.832 57.264 56.400 0.053 0.000 0.800 116 E CB -0.233 29.489 29.700 0.036 0.000 0.746 116 E HN 0.227 nan 8.360 nan 0.000 0.452 117 L N 1.212 122.496 121.223 0.102 0.000 2.046 117 L HA -0.188 4.152 4.340 -0.001 0.000 0.208 117 L C 2.418 179.388 176.870 0.167 0.000 1.077 117 L CA 2.195 57.108 54.840 0.123 0.000 0.747 117 L CB -0.612 41.520 42.059 0.121 0.000 0.896 117 L HN 0.093 nan 8.230 nan 0.000 0.432 118 S N -1.183 114.638 115.700 0.201 0.000 2.402 118 S HA -0.171 4.299 4.470 -0.001 0.000 0.229 118 S C 2.046 176.665 174.600 0.033 0.000 1.021 118 S CA 1.342 59.590 58.200 0.080 0.000 0.974 118 S CB -0.952 62.202 63.200 -0.078 0.000 0.800 118 S HN 0.496 nan 8.310 nan 0.000 0.484 119 L N 1.118 122.365 121.223 0.040 0.000 2.201 119 L HA 0.064 4.403 4.340 -0.001 0.000 0.212 119 L C 2.986 179.873 176.870 0.028 0.000 1.105 119 L CA 0.992 55.849 54.840 0.028 0.000 0.775 119 L CB -0.602 41.472 42.059 0.025 0.000 0.913 119 L HN 0.494 nan 8.230 nan 0.000 0.440 120 A N -1.342 121.499 122.820 0.034 0.000 2.168 120 A HA -0.028 4.291 4.320 -0.001 0.000 0.215 120 A C 1.150 178.746 177.584 0.019 0.000 1.152 120 A CA 0.125 52.178 52.037 0.027 0.000 0.716 120 A CB -0.685 18.331 19.000 0.027 0.000 0.794 120 A HN 0.427 nan 8.150 nan 0.000 0.465 121 C N -0.385 118.924 119.300 0.016 0.000 2.500 121 C HA 0.281 4.741 4.460 -0.001 0.000 0.367 121 C C 1.487 176.471 174.990 -0.009 0.000 1.283 121 C CA -0.233 58.775 59.018 -0.017 0.000 2.456 121 C CB 0.530 28.243 27.740 -0.045 0.000 2.457 121 C HN 0.682 nan 8.230 nan 0.000 0.632 122 D N 0.078 120.459 120.400 -0.031 0.000 2.117 122 D HA 0.047 4.687 4.640 -0.001 0.000 0.197 122 D C 0.142 176.557 176.300 0.191 0.000 0.987 122 D CA 1.822 55.861 54.000 0.066 0.000 0.829 122 D CB 0.027 40.884 40.800 0.094 0.000 0.961 122 D HN 0.642 nan 8.370 nan 0.000 0.460 123 F N -2.373 117.593 119.950 0.026 0.000 2.779 123 F HA 0.640 5.166 4.527 -0.003 0.000 0.316 123 F C -1.530 174.285 175.800 0.026 0.000 1.164 123 F CA -1.563 56.451 58.000 0.023 0.000 0.924 123 F CB 1.295 40.319 39.000 0.042 0.000 1.348 123 F HN -0.506 nan 8.300 nan 0.000 0.467 124 R N 1.525 122.176 120.500 0.252 0.000 2.628 124 R HA 0.742 5.081 4.340 -0.001 0.000 0.288 124 R C -1.747 174.675 176.300 0.204 0.000 0.980 124 R CA -0.833 55.323 56.100 0.093 0.000 0.891 124 R CB 2.681 32.978 30.300 -0.006 0.000 1.188 124 R HN 0.900 nan 8.270 nan 0.000 0.450 125 I N 1.541 122.187 120.570 0.126 0.000 2.466 125 I HA 0.699 4.869 4.170 -0.001 0.000 0.289 125 I C -1.220 174.909 176.117 0.020 0.000 1.026 125 I CA -0.491 60.910 61.300 0.169 0.000 1.078 125 I CB 1.481 39.604 38.000 0.205 0.000 1.249 125 I HN 0.805 nan 8.210 nan 0.000 0.429 126 A N 5.826 128.654 122.820 0.014 0.000 2.355 126 A HA 0.886 5.206 4.320 -0.001 0.000 0.324 126 A C -0.344 177.226 177.584 -0.023 0.000 1.117 126 A CA -0.506 51.505 52.037 -0.044 0.000 0.785 126 A CB 1.467 20.427 19.000 -0.067 0.000 1.254 126 A HN 0.917 nan 8.150 nan 0.000 0.453 127 A N 0.426 123.223 122.820 -0.038 0.000 2.407 127 A HA 0.440 4.759 4.320 -0.001 0.000 0.248 127 A C 0.983 178.542 177.584 -0.041 0.000 1.082 127 A CA 0.421 52.435 52.037 -0.038 0.000 0.785 127 A CB 0.075 19.047 19.000 -0.047 0.000 1.020 127 A HN 1.036 nan 8.150 nan 0.000 0.489 128 E N 1.253 121.428 120.200 -0.042 0.000 2.160 128 E HA -0.176 4.174 4.350 -0.001 0.000 0.195 128 E C 1.848 178.422 176.600 -0.043 0.000 0.991 128 E CA 2.191 58.567 56.400 -0.040 0.000 0.810 128 E CB -0.176 29.501 29.700 -0.037 0.000 0.742 128 E HN 0.743 nan 8.360 nan 0.000 0.466 129 S N -0.651 115.019 115.700 -0.050 0.000 2.561 129 S HA 0.270 4.740 4.470 -0.001 0.000 0.225 129 S C 0.976 175.559 174.600 -0.029 0.000 0.977 129 S CA 0.055 58.230 58.200 -0.041 0.000 0.926 129 S CB -0.169 62.999 63.200 -0.052 0.000 0.769 129 S HN 0.384 nan 8.310 nan 0.000 0.533 130 A N 2.073 124.874 122.820 -0.031 0.000 2.406 130 A HA 0.584 4.903 4.320 -0.001 0.000 0.243 130 A C 0.529 178.101 177.584 -0.020 0.000 1.082 130 A CA -0.017 52.006 52.037 -0.023 0.000 0.786 130 A CB 0.185 19.159 19.000 -0.043 0.000 1.029 130 A HN 0.850 nan 8.150 nan 0.000 0.495 131 S N 0.281 115.978 115.700 -0.006 0.000 2.541 131 S HA 0.788 5.258 4.470 -0.001 0.000 0.280 131 S C -0.980 173.626 174.600 0.009 0.000 1.112 131 S CA -0.666 57.534 58.200 -0.000 0.000 0.925 131 S CB 1.064 64.270 63.200 0.009 0.000 1.067 131 S HN 0.574 nan 8.310 nan 0.000 0.479 132 L N 0.943 122.172 121.223 0.011 0.000 2.303 132 L HA 1.043 5.382 4.340 -0.001 0.000 0.256 132 L C 0.457 177.348 176.870 0.035 0.000 1.034 132 L CA -0.013 54.839 54.840 0.021 0.000 0.832 132 L CB 1.930 43.992 42.059 0.006 0.000 1.403 132 L HN 1.314 nan 8.230 nan 0.000 0.419 133 G N 0.204 109.027 108.800 0.039 0.000 2.368 133 G HA2 0.362 4.322 3.960 -0.001 0.000 0.303 133 G HA3 0.362 4.322 3.960 -0.001 0.000 0.303 133 G C -2.095 172.826 174.900 0.036 0.000 1.590 133 G CA -0.931 44.192 45.100 0.039 0.000 0.938 133 G HN 0.437 nan 8.290 nan 0.000 0.675 134 L N 2.352 123.592 121.223 0.029 0.000 2.335 134 L HA 0.317 4.656 4.340 -0.001 0.000 0.268 134 L C 1.694 178.581 176.870 0.028 0.000 1.037 134 L CA -0.254 54.602 54.840 0.026 0.000 0.895 134 L CB 1.290 43.360 42.059 0.017 0.000 1.266 134 L HN 0.850 nan 8.230 nan 0.000 0.439 135 T N -3.239 111.333 114.554 0.030 0.000 3.148 135 T HA 0.001 4.350 4.350 -0.001 0.000 0.253 135 T C 1.238 175.956 174.700 0.030 0.000 1.134 135 T CA 0.027 62.145 62.100 0.030 0.000 1.051 135 T CB 0.100 68.985 68.868 0.028 0.000 0.959 135 T HN 0.382 nan 8.240 nan 0.000 0.525 136 E N 2.352 122.570 120.200 0.030 0.000 2.108 136 E HA -0.194 4.155 4.350 -0.001 0.000 0.203 136 E C 2.495 179.114 176.600 0.031 0.000 1.022 136 E CA 2.312 58.729 56.400 0.028 0.000 0.823 136 E CB -0.945 28.772 29.700 0.028 0.000 0.744 136 E HN 0.840 nan 8.360 nan 0.000 0.456 137 T N -1.753 112.825 114.554 0.041 0.000 2.897 137 T HA -0.203 4.146 4.350 -0.001 0.000 0.271 137 T C 1.976 176.694 174.700 0.031 0.000 1.084 137 T CA 1.741 63.866 62.100 0.042 0.000 1.123 137 T CB -0.950 67.956 68.868 0.064 0.000 0.865 137 T HN 0.357 nan 8.240 nan 0.000 0.496 138 T N 0.287 114.859 114.554 0.030 0.000 2.962 138 T HA 0.132 4.481 4.350 -0.001 0.000 0.270 138 T C 1.634 176.345 174.700 0.018 0.000 1.088 138 T CA 0.567 62.681 62.100 0.024 0.000 1.127 138 T CB -0.591 68.291 68.868 0.024 0.000 0.883 138 T HN 0.483 nan 8.240 nan 0.000 0.493 139 L N 0.277 121.511 121.223 0.019 0.000 2.667 139 L HA 0.544 4.884 4.340 -0.001 0.000 0.232 139 L C 1.589 178.467 176.870 0.014 0.000 1.138 139 L CA 0.097 54.946 54.840 0.015 0.000 0.921 139 L CB -0.325 41.743 42.059 0.015 0.000 1.180 139 L HN 0.416 nan 8.230 nan 0.000 0.487 140 A N 0.986 123.814 122.820 0.015 0.000 2.905 140 A HA -0.221 4.098 4.320 -0.001 0.000 0.260 140 A C 0.398 177.990 177.584 0.013 0.000 1.398 140 A CA 1.417 53.461 52.037 0.012 0.000 0.840 140 A CB -2.459 16.546 19.000 0.008 0.000 1.059 140 A HN 0.585 nan 8.150 nan 0.000 0.647 141 I N -3.059 117.522 120.570 0.017 0.000 3.445 141 I HA 0.948 5.117 4.170 -0.001 0.000 0.303 141 I C 0.186 176.318 176.117 0.025 0.000 1.129 141 I CA -1.363 59.947 61.300 0.018 0.000 0.989 141 I CB 1.874 39.883 38.000 0.016 0.000 1.314 141 I HN 0.545 nan 8.210 nan 0.000 0.488 142 I N -1.986 118.598 120.570 0.025 0.000 2.957 142 I HA 0.697 4.867 4.170 -0.001 0.000 0.310 142 I C -2.748 173.384 176.117 0.025 0.000 1.063 142 I CA -2.611 58.708 61.300 0.031 0.000 1.033 142 I CB 1.647 39.668 38.000 0.035 0.000 1.230 142 I HN 0.266 nan 8.210 nan 0.000 0.447 143 P HA 0.160 nan 4.420 nan 0.000 0.263 143 P C 0.363 177.672 177.300 0.016 0.000 1.195 143 P CA 0.163 63.275 63.100 0.020 0.000 0.762 143 P CB 0.706 32.417 31.700 0.019 0.000 0.799 144 G N 2.224 111.032 108.800 0.012 0.000 3.519 144 G HA2 0.340 4.299 3.960 -0.001 0.000 0.269 144 G HA3 0.340 4.299 3.960 -0.001 0.000 0.269 144 G C 0.536 175.437 174.900 0.003 0.000 1.028 144 G CA 0.054 45.159 45.100 0.007 0.000 0.809 144 G HN 0.572 nan 8.290 nan 0.000 0.521 145 A N -0.257 122.566 122.820 0.005 0.000 2.812 145 A HA 0.596 4.916 4.320 -0.001 0.000 0.294 145 A C 1.409 178.997 177.584 0.007 0.000 1.014 145 A CA 0.610 52.648 52.037 0.002 0.000 1.024 145 A CB -0.392 18.608 19.000 0.000 0.000 1.162 145 A HN 1.367 nan 8.150 nan 0.000 0.511 146 G N -1.119 107.686 108.800 0.008 0.000 2.195 146 G HA2 -0.195 3.765 3.960 -0.001 0.000 0.246 146 G HA3 -0.195 3.765 3.960 -0.001 0.000 0.246 146 G C 1.430 176.336 174.900 0.010 0.000 0.984 146 G CA 0.677 45.782 45.100 0.009 0.000 0.633 146 G HN 1.475 nan 8.290 nan 0.000 0.525 147 G N 0.667 109.474 108.800 0.011 0.000 2.469 147 G HA2 -0.088 3.872 3.960 -0.001 0.000 0.219 147 G HA3 -0.088 3.872 3.960 -0.001 0.000 0.219 147 G C 1.938 176.839 174.900 0.002 0.000 1.150 147 G CA 2.661 47.767 45.100 0.010 0.000 0.763 147 G HN 1.611 nan 8.290 nan 0.000 0.561 148 T N -2.585 111.972 114.554 0.004 0.000 3.035 148 T HA 0.052 4.401 4.350 -0.001 0.000 0.268 148 T C 2.066 176.764 174.700 -0.004 0.000 1.109 148 T CA 1.417 63.517 62.100 0.000 0.000 1.119 148 T CB 0.081 68.957 68.868 0.013 0.000 0.900 148 T HN 0.262 nan 8.240 nan 0.000 0.503 149 Q N 0.695 120.495 119.800 -0.000 0.000 2.481 149 Q HA 0.306 4.645 4.340 -0.001 0.000 0.219 149 Q C 2.508 178.507 176.000 -0.001 0.000 0.920 149 Q CA 0.466 56.269 55.803 -0.000 0.000 0.915 149 Q CB -0.029 28.711 28.738 0.004 0.000 1.057 149 Q HN 0.513 nan 8.270 nan 0.000 0.581 150 R N 0.395 120.896 120.500 0.002 0.000 2.119 150 R HA 0.015 4.354 4.340 -0.001 0.000 0.222 150 R C 2.243 178.542 176.300 -0.000 0.000 1.088 150 R CA 0.450 56.553 56.100 0.004 0.000 0.984 150 R CB -0.159 30.148 30.300 0.011 0.000 0.884 150 R HN 0.056 nan 8.270 nan 0.000 0.447 151 L N 2.128 123.347 121.223 -0.006 0.000 1.994 151 L HA -0.061 4.278 4.340 -0.001 0.000 0.208 151 L C -1.001 175.854 176.870 -0.025 0.000 1.071 151 L CA 1.906 56.738 54.840 -0.014 0.000 0.745 151 L CB -0.869 41.177 42.059 -0.022 0.000 0.892 151 L HN 0.020 nan 8.230 nan 0.000 0.431 152 P HA -0.184 nan 4.420 nan 0.000 0.218 152 P C 1.400 178.685 177.300 -0.025 0.000 1.149 152 P CA 1.535 64.611 63.100 -0.040 0.000 0.817 152 P CB -0.163 31.512 31.700 -0.043 0.000 0.785 153 R N -0.899 119.592 120.500 -0.015 0.000 2.096 153 R HA -0.095 4.245 4.340 -0.001 0.000 0.235 153 R C 2.385 178.681 176.300 -0.007 0.000 1.127 153 R CA 0.951 57.046 56.100 -0.008 0.000 0.968 153 R CB -0.890 29.409 30.300 -0.002 0.000 0.861 153 R HN 0.175 nan 8.270 nan 0.000 0.440 154 L N 0.686 121.906 121.223 -0.006 0.000 2.127 154 L HA 0.046 4.386 4.340 -0.001 0.000 0.203 154 L C 1.764 178.630 176.870 -0.007 0.000 1.080 154 L CA 1.527 56.365 54.840 -0.003 0.000 0.768 154 L CB 0.087 42.149 42.059 0.004 0.000 0.924 154 L HN 0.206 nan 8.230 nan 0.000 0.444 155 I N -3.430 117.133 120.570 -0.012 0.000 4.154 155 I HA 0.580 4.749 4.170 -0.001 0.000 0.334 155 I C 0.608 176.705 176.117 -0.033 0.000 1.371 155 I CA 0.091 61.383 61.300 -0.013 0.000 1.110 155 I CB -0.121 37.879 38.000 0.000 0.000 1.085 155 I HN 0.217 nan 8.210 nan 0.000 0.398 156 G N 1.241 110.019 108.800 -0.037 0.000 2.675 156 G HA2 -0.193 3.766 3.960 -0.001 0.000 0.686 156 G HA3 -0.193 3.766 3.960 -0.001 0.000 0.686 156 G C -0.090 174.771 174.900 -0.064 0.000 1.215 156 G CA -0.280 44.793 45.100 -0.045 0.000 0.777 156 G HN 0.173 nan 8.290 nan 0.000 0.638 157 V N 2.019 121.898 119.914 -0.059 0.000 2.427 157 V HA 0.119 4.238 4.120 -0.001 0.000 0.248 157 V C 2.679 178.709 176.094 -0.108 0.000 1.051 157 V CA 3.322 65.578 62.300 -0.074 0.000 1.048 157 V CB -0.846 30.948 31.823 -0.048 0.000 0.666 157 V HN 1.883 nan 8.190 nan 0.000 0.456 158 G N -0.188 108.554 108.800 -0.097 0.000 2.433 158 G HA2 -0.332 3.627 3.960 -0.001 0.000 0.216 158 G HA3 -0.332 3.627 3.960 -0.001 0.000 0.216 158 G C 1.642 176.441 174.900 -0.168 0.000 1.186 158 G CA 0.972 46.004 45.100 -0.113 0.000 0.779 158 G HN 0.476 nan 8.290 nan 0.000 0.543 159 R N 1.105 121.498 120.500 -0.178 0.000 2.081 159 R HA 0.112 4.452 4.340 -0.001 0.000 0.235 159 R C 2.788 178.947 176.300 -0.235 0.000 1.131 159 R CA 1.801 57.749 56.100 -0.253 0.000 0.960 159 R CB -0.957 29.174 30.300 -0.281 0.000 0.856 159 R HN 0.258 nan 8.270 nan 0.000 0.436 160 A N 0.680 123.389 122.820 -0.186 0.000 1.908 160 A HA -0.200 4.119 4.320 -0.001 0.000 0.218 160 A C 2.025 179.443 177.584 -0.276 0.000 1.181 160 A CA 1.875 53.807 52.037 -0.176 0.000 0.627 160 A CB -0.454 18.469 19.000 -0.128 0.000 0.818 160 A HN 0.395 nan 8.150 nan 0.000 0.445 161 K N -0.309 119.866 120.400 -0.375 0.000 2.026 161 K HA -0.204 4.115 4.320 -0.001 0.000 0.208 161 K C 2.061 178.215 176.600 -0.742 0.000 1.048 161 K CA 1.759 57.583 56.287 -0.771 0.000 0.929 161 K CB -0.215 31.876 32.500 -0.681 0.000 0.713 161 K HN 0.764 nan 8.250 nan 0.000 0.439 162 E N 1.440 121.418 120.200 -0.370 0.000 2.077 162 E HA -0.192 4.158 4.350 -0.001 0.000 0.193 162 E C 1.845 178.357 176.600 -0.147 0.000 0.989 162 E CA 1.278 57.562 56.400 -0.194 0.000 0.800 162 E CB -0.663 28.954 29.700 -0.139 0.000 0.746 162 E HN 0.221 nan 8.360 nan 0.000 0.452 163 L N 0.107 121.225 121.223 -0.174 0.000 2.056 163 L HA -0.070 4.270 4.340 -0.001 0.000 0.207 163 L C 2.660 179.493 176.870 -0.062 0.000 1.078 163 L CA 1.188 55.970 54.840 -0.095 0.000 0.749 163 L CB -0.355 41.652 42.059 -0.087 0.000 0.901 163 L HN 0.189 nan 8.230 nan 0.000 0.433 164 I N -1.708 118.792 120.570 -0.116 0.000 2.286 164 I HA -0.269 3.900 4.170 -0.001 0.000 0.245 164 I C 2.464 178.631 176.117 0.085 0.000 1.104 164 I CA 0.981 62.256 61.300 -0.042 0.000 1.397 164 I CB -0.263 37.691 38.000 -0.077 0.000 1.072 164 I HN 0.141 nan 8.210 nan 0.000 0.417 165 Y N 1.091 121.383 120.300 -0.013 0.000 2.163 165 Y HA -0.217 4.332 4.550 -0.000 0.000 0.288 165 Y C 3.125 179.021 175.900 -0.007 0.000 1.136 165 Y CA 1.494 59.587 58.100 -0.010 0.000 1.147 165 Y CB -1.790 36.661 38.460 -0.014 0.000 0.987 165 Y HN 0.303 nan 8.280 nan 0.000 0.509 166 T N -3.630 111.012 114.554 0.146 0.000 2.904 166 T HA 0.142 4.491 4.350 -0.001 0.000 0.267 166 T C 1.942 176.677 174.700 0.058 0.000 1.059 166 T CA 0.944 63.093 62.100 0.081 0.000 1.137 166 T CB -0.816 68.082 68.868 0.051 0.000 0.879 166 T HN 0.514 nan 8.240 nan 0.000 0.467 167 G N 2.821 111.652 108.800 0.052 0.000 2.179 167 G HA2 -0.335 3.625 3.960 -0.001 0.000 0.257 167 G HA3 -0.335 3.625 3.960 -0.001 0.000 0.257 167 G C 0.128 175.049 174.900 0.034 0.000 1.010 167 G CA 0.289 45.413 45.100 0.041 0.000 0.736 167 G HN 1.091 nan 8.290 nan 0.000 0.513 168 R N -0.543 119.977 120.500 0.033 0.000 2.582 168 R HA 0.619 4.958 4.340 -0.001 0.000 0.271 168 R C 0.157 176.481 176.300 0.039 0.000 1.078 168 R CA -0.614 55.507 56.100 0.035 0.000 1.127 168 R CB 0.935 31.257 30.300 0.037 0.000 1.038 168 R HN 0.279 nan 8.270 nan 0.000 0.500 169 R N 2.134 122.657 120.500 0.038 0.000 2.404 169 R HA 0.407 4.746 4.340 -0.001 0.000 0.291 169 R C 0.055 176.382 176.300 0.045 0.000 1.025 169 R CA -0.592 55.530 56.100 0.038 0.000 0.991 169 R CB 1.037 31.355 30.300 0.030 0.000 1.053 169 R HN 0.706 nan 8.270 nan 0.000 0.479 170 I N -1.836 118.762 120.570 0.047 0.000 2.892 170 I HA 0.503 4.672 4.170 -0.001 0.000 0.306 170 I C 0.136 176.255 176.117 0.003 0.000 1.078 170 I CA -1.008 60.319 61.300 0.045 0.000 1.032 170 I CB 2.288 40.349 38.000 0.102 0.000 1.229 170 I HN 0.574 nan 8.210 nan 0.000 0.435 171 S N 3.232 118.917 115.700 -0.025 0.000 2.624 171 S HA 0.535 5.004 4.470 -0.001 0.000 0.263 171 S C 1.196 175.753 174.600 -0.072 0.000 1.287 171 S CA -0.099 58.074 58.200 -0.044 0.000 0.990 171 S CB 1.566 64.737 63.200 -0.049 0.000 0.950 171 S HN 1.002 nan 8.310 nan 0.000 0.561 172 A N 0.737 123.518 122.820 -0.065 0.000 1.933 172 A HA -0.101 4.218 4.320 -0.001 0.000 0.218 172 A C 2.335 179.857 177.584 -0.103 0.000 1.175 172 A CA 1.260 53.253 52.037 -0.074 0.000 0.628 172 A CB -0.908 18.059 19.000 -0.055 0.000 0.814 172 A HN 0.802 nan 8.150 nan 0.000 0.444 173 Q N -0.216 119.521 119.800 -0.104 0.000 2.084 173 Q HA -0.184 4.156 4.340 -0.001 0.000 0.202 173 Q C 1.901 177.767 176.000 -0.223 0.000 0.978 173 Q CA 1.769 57.496 55.803 -0.127 0.000 0.844 173 Q CB -0.361 28.321 28.738 -0.095 0.000 0.898 173 Q HN 0.825 nan 8.270 nan 0.000 0.426 174 E N 0.537 120.568 120.200 -0.281 0.000 2.077 174 E HA -0.146 4.204 4.350 -0.001 0.000 0.193 174 E C 1.940 178.062 176.600 -0.796 0.000 0.989 174 E CA 0.977 57.029 56.400 -0.580 0.000 0.800 174 E CB -0.110 29.350 29.700 -0.400 0.000 0.746 174 E HN 0.329 nan 8.360 nan 0.000 0.452 175 A N 1.582 124.180 122.820 -0.370 0.000 1.940 175 A HA -0.260 4.059 4.320 -0.001 0.000 0.219 175 A C 2.052 179.529 177.584 -0.179 0.000 1.176 175 A CA 1.734 53.652 52.037 -0.198 0.000 0.631 175 A CB -0.379 18.569 19.000 -0.088 0.000 0.814 175 A HN 0.072 nan 8.150 nan 0.000 0.446 176 K N -0.317 119.971 120.400 -0.187 0.000 2.057 176 K HA -0.188 4.131 4.320 -0.001 0.000 0.206 176 K C 2.104 178.616 176.600 -0.148 0.000 1.050 176 K CA 1.554 57.756 56.287 -0.141 0.000 0.935 176 K CB -0.187 32.245 32.500 -0.114 0.000 0.715 176 K HN 0.629 nan 8.250 nan 0.000 0.439 177 E N -0.479 119.584 120.200 -0.228 0.000 2.085 177 E HA -0.221 4.129 4.350 -0.001 0.000 0.194 177 E C 1.383 177.969 176.600 -0.024 0.000 0.994 177 E CA 1.357 57.656 56.400 -0.168 0.000 0.801 177 E CB -0.061 29.488 29.700 -0.252 0.000 0.743 177 E HN 0.398 nan 8.360 nan 0.000 0.453 178 Y N -0.809 119.467 120.300 -0.040 0.000 2.544 178 Y HA 0.250 4.800 4.550 0.001 0.000 0.286 178 Y C 1.814 177.685 175.900 -0.048 0.000 1.141 178 Y CA 0.588 58.664 58.100 -0.041 0.000 1.299 178 Y CB -0.003 38.434 38.460 -0.038 0.000 1.030 178 Y HN 0.252 nan 8.280 nan 0.000 0.543 179 G N -0.054 108.781 108.800 0.058 0.000 2.141 179 G HA2 -0.296 3.664 3.960 -0.001 0.000 0.242 179 G HA3 -0.296 3.664 3.960 -0.001 0.000 0.242 179 G C 0.922 175.823 174.900 0.002 0.000 0.982 179 G CA 0.467 45.568 45.100 0.001 0.000 0.662 179 G HN 0.394 nan 8.290 nan 0.000 0.527 180 L N 0.632 121.871 121.223 0.027 0.000 2.179 180 L HA 0.494 4.834 4.340 -0.001 0.000 0.208 180 L C 1.430 178.292 176.870 -0.014 0.000 1.096 180 L CA 1.954 56.805 54.840 0.019 0.000 0.779 180 L CB 0.181 42.269 42.059 0.049 0.000 0.922 180 L HN 0.881 nan 8.230 nan 0.000 0.443 181 V N -3.329 116.561 119.914 -0.040 0.000 2.604 181 V HA 0.528 4.647 4.120 -0.001 0.000 0.305 181 V C 0.706 176.742 176.094 -0.097 0.000 1.043 181 V CA -0.626 61.646 62.300 -0.045 0.000 0.888 181 V CB 1.716 33.513 31.823 -0.044 0.000 0.995 181 V HN 0.117 nan 8.190 nan 0.000 0.429 182 E N 3.032 123.154 120.200 -0.129 0.000 2.170 182 E HA 0.298 4.648 4.350 -0.001 0.000 0.191 182 E C -0.545 175.636 176.600 -0.697 0.000 0.981 182 E CA 1.218 57.355 56.400 -0.437 0.000 0.830 182 E CB 0.037 29.416 29.700 -0.534 0.000 0.775 182 E HN 0.741 nan 8.360 nan 0.000 0.470 183 F N -0.951 119.007 119.950 0.014 0.000 2.578 183 F HA 0.489 5.018 4.527 0.003 0.000 0.311 183 F C -0.665 175.127 175.800 -0.012 0.000 1.094 183 F CA -1.247 56.754 58.000 0.002 0.000 0.923 183 F CB 1.753 40.770 39.000 0.027 0.000 1.230 183 F HN -0.435 nan 8.300 nan 0.000 0.450 184 V N 3.385 123.397 119.914 0.164 0.000 2.588 184 V HA 0.832 4.952 4.120 -0.001 0.000 0.304 184 V C -0.856 175.276 176.094 0.063 0.000 1.042 184 V CA -0.832 61.510 62.300 0.070 0.000 0.877 184 V CB 2.062 33.892 31.823 0.012 0.000 0.996 184 V HN 0.696 nan 8.190 nan 0.000 0.425 185 V N 2.726 122.661 119.914 0.034 0.000 3.114 185 V HA 0.770 4.889 4.120 -0.001 0.000 0.308 185 V C -2.960 173.132 176.094 -0.004 0.000 1.168 185 V CA -2.940 59.371 62.300 0.019 0.000 1.015 185 V CB 2.084 33.916 31.823 0.016 0.000 1.050 185 V HN 0.619 nan 8.190 nan 0.000 0.433 186 P HA 0.046 nan 4.420 nan 0.000 0.266 186 P C 0.984 178.252 177.300 -0.054 0.000 1.186 186 P CA 0.482 63.568 63.100 -0.024 0.000 0.767 186 P CB 0.784 32.486 31.700 0.003 0.000 0.820 187 V N 3.459 123.293 119.914 -0.134 0.000 2.324 187 V HA -0.280 3.839 4.120 -0.001 0.000 0.250 187 V C 1.573 177.552 176.094 -0.191 0.000 1.060 187 V CA 2.079 64.254 62.300 -0.209 0.000 1.042 187 V CB -1.061 30.555 31.823 -0.344 0.000 0.650 187 V HN 0.555 nan 8.190 nan 0.000 0.450 188 H N -0.829 118.243 119.070 0.005 0.000 2.547 188 H HA 0.195 4.750 4.556 -0.002 0.000 0.266 188 H C 1.633 176.962 175.328 0.002 0.000 0.988 188 H CA 0.742 56.793 56.048 0.004 0.000 1.147 188 H CB 0.154 29.918 29.762 0.003 0.000 1.365 188 H HN 0.419 nan 8.280 nan 0.000 0.589 189 L N 0.036 121.308 121.223 0.082 0.000 2.693 189 L HA 0.014 4.354 4.340 -0.001 0.000 0.235 189 L C 1.988 178.871 176.870 0.021 0.000 1.127 189 L CA -0.095 54.773 54.840 0.047 0.000 0.914 189 L CB 0.277 42.355 42.059 0.031 0.000 1.193 189 L HN 0.077 nan 8.230 nan 0.000 0.502 190 L N 0.784 122.017 121.223 0.017 0.000 1.989 190 L HA -0.210 4.129 4.340 -0.001 0.000 0.211 190 L C 2.246 179.121 176.870 0.009 0.000 1.071 190 L CA 2.093 56.938 54.840 0.008 0.000 0.749 190 L CB -0.255 41.806 42.059 0.004 0.000 0.890 190 L HN 0.154 nan 8.230 nan 0.000 0.431 191 E N -0.191 120.020 120.200 0.019 0.000 2.038 191 E HA -0.240 4.110 4.350 -0.001 0.000 0.195 191 E C 2.061 178.665 176.600 0.007 0.000 1.000 191 E CA 1.657 58.067 56.400 0.016 0.000 0.803 191 E CB -0.301 29.413 29.700 0.024 0.000 0.750 191 E HN 0.503 nan 8.360 nan 0.000 0.448 192 E N 0.472 120.678 120.200 0.009 0.000 2.070 192 E HA -0.221 4.129 4.350 -0.001 0.000 0.197 192 E C 1.917 178.509 176.600 -0.014 0.000 1.004 192 E CA 1.485 57.885 56.400 0.001 0.000 0.805 192 E CB -0.160 29.543 29.700 0.005 0.000 0.744 192 E HN -0.009 nan 8.360 nan 0.000 0.451 193 K N 0.399 120.785 120.400 -0.023 0.000 2.097 193 K HA 0.038 4.357 4.320 -0.001 0.000 0.205 193 K C 1.817 178.383 176.600 -0.056 0.000 1.050 193 K CA 1.280 57.535 56.287 -0.054 0.000 0.938 193 K CB -0.424 32.035 32.500 -0.068 0.000 0.718 193 K HN 0.124 nan 8.250 nan 0.000 0.442 194 A N 0.570 123.374 122.820 -0.027 0.000 1.898 194 A HA -0.074 4.246 4.320 -0.001 0.000 0.216 194 A C 2.208 179.785 177.584 -0.011 0.000 1.181 194 A CA 1.591 53.618 52.037 -0.016 0.000 0.620 194 A CB -0.613 18.380 19.000 -0.012 0.000 0.819 194 A HN 0.328 nan 8.150 nan 0.000 0.442 195 I N -0.582 119.982 120.570 -0.010 0.000 2.315 195 I HA -0.223 3.947 4.170 -0.001 0.000 0.248 195 I C 2.558 178.675 176.117 0.000 0.000 1.117 195 I CA 1.559 62.857 61.300 -0.003 0.000 1.404 195 I CB -0.248 37.751 38.000 -0.001 0.000 1.071 195 I HN 0.534 nan 8.210 nan 0.000 0.419 196 E N 1.699 121.891 120.200 -0.012 0.000 2.047 196 E HA -0.216 4.133 4.350 -0.001 0.000 0.191 196 E C 2.365 178.959 176.600 -0.011 0.000 0.987 196 E CA 1.401 57.791 56.400 -0.016 0.000 0.799 196 E CB -0.010 29.667 29.700 -0.038 0.000 0.752 196 E HN 0.458 nan 8.360 nan 0.000 0.449 197 I N 1.185 121.742 120.570 -0.022 0.000 2.226 197 I HA -0.270 3.899 4.170 -0.001 0.000 0.245 197 I C 2.693 178.852 176.117 0.070 0.000 1.100 197 I CA 1.066 62.373 61.300 0.012 0.000 1.374 197 I CB -0.410 37.605 38.000 0.025 0.000 1.057 197 I HN 0.167 nan 8.210 nan 0.000 0.413 198 A N 0.499 123.353 122.820 0.057 0.000 1.883 198 A HA -0.252 4.068 4.320 -0.001 0.000 0.217 198 A C 2.230 179.849 177.584 0.058 0.000 1.186 198 A CA 1.860 53.931 52.037 0.056 0.000 0.624 198 A CB -0.648 18.366 19.000 0.024 0.000 0.822 198 A HN 0.456 nan 8.150 nan 0.000 0.444 199 E N -0.732 119.496 120.200 0.047 0.000 2.110 199 E HA -0.229 4.120 4.350 -0.001 0.000 0.193 199 E C 2.084 178.717 176.600 0.056 0.000 0.988 199 E CA 1.386 57.819 56.400 0.056 0.000 0.804 199 E CB -0.098 29.628 29.700 0.045 0.000 0.745 199 E HN 0.529 nan 8.360 nan 0.000 0.458 200 K N 1.543 121.971 120.400 0.046 0.000 2.026 200 K HA -0.136 4.183 4.320 -0.001 0.000 0.208 200 K C 1.770 178.406 176.600 0.060 0.000 1.048 200 K CA 1.244 57.558 56.287 0.046 0.000 0.929 200 K CB -0.348 32.171 32.500 0.031 0.000 0.713 200 K HN 0.081 nan 8.250 nan 0.000 0.439 201 I N 0.493 121.106 120.570 0.071 0.000 2.252 201 I HA -0.216 3.954 4.170 -0.001 0.000 0.245 201 I C 2.218 178.368 176.117 0.054 0.000 1.102 201 I CA 1.171 62.515 61.300 0.074 0.000 1.385 201 I CB -0.399 37.664 38.000 0.106 0.000 1.064 201 I HN 0.256 nan 8.210 nan 0.000 0.414 202 A N -0.153 122.700 122.820 0.055 0.000 2.070 202 A HA -0.170 4.150 4.320 -0.001 0.000 0.220 202 A C 2.395 179.996 177.584 0.028 0.000 1.159 202 A CA 1.930 53.988 52.037 0.035 0.000 0.656 202 A CB -0.543 18.507 19.000 0.083 0.000 0.800 202 A HN 0.396 nan 8.150 nan 0.000 0.453 203 S N 0.323 116.062 115.700 0.066 0.000 2.489 203 S HA 0.003 4.472 4.470 -0.001 0.000 0.228 203 S C 0.774 175.481 174.600 0.178 0.000 0.995 203 S CA -0.006 58.250 58.200 0.094 0.000 0.934 203 S CB -0.244 63.002 63.200 0.077 0.000 0.771 203 S HN 0.625 nan 8.310 nan 0.000 0.522 204 N N 1.277 120.057 118.700 0.133 0.000 2.379 204 N HA 0.310 5.050 4.740 -0.001 0.000 0.260 204 N C 0.317 175.830 175.510 0.006 0.000 1.254 204 N CA -0.049 53.075 53.050 0.123 0.000 0.958 204 N CB 0.038 38.550 38.487 0.042 0.000 1.208 204 N HN 0.182 nan 8.380 nan 0.000 0.532 205 G N 0.719 109.319 108.800 -0.335 0.000 2.307 205 G HA2 0.142 4.101 3.960 -0.001 0.000 0.271 205 G HA3 0.142 4.101 3.960 -0.001 0.000 0.271 205 G C -1.549 173.214 174.900 -0.227 0.000 1.191 205 G CA -0.701 44.079 45.100 -0.534 0.000 1.024 205 G HN 0.383 nan 8.290 nan 0.000 0.441 206 P HA -0.118 nan 4.420 nan 0.000 0.217 206 P C 1.949 179.198 177.300 -0.085 0.000 1.150 206 P CA 0.651 63.697 63.100 -0.091 0.000 0.832 206 P CB 0.269 31.922 31.700 -0.078 0.000 0.787 207 I N -0.745 119.764 120.570 -0.102 0.000 2.252 207 I HA -0.210 3.959 4.170 -0.001 0.000 0.245 207 I C 2.352 178.408 176.117 -0.101 0.000 1.102 207 I CA 1.366 62.613 61.300 -0.087 0.000 1.385 207 I CB -0.846 37.102 38.000 -0.086 0.000 1.064 207 I HN -0.093 nan 8.210 nan 0.000 0.414 208 A N 0.622 123.354 122.820 -0.146 0.000 1.877 208 A HA -0.145 4.174 4.320 -0.001 0.000 0.216 208 A C 2.441 179.971 177.584 -0.090 0.000 1.186 208 A CA 1.701 53.652 52.037 -0.144 0.000 0.620 208 A CB -0.978 17.905 19.000 -0.196 0.000 0.822 208 A HN 0.226 nan 8.150 nan 0.000 0.443 209 V N 0.155 120.022 119.914 -0.078 0.000 2.332 209 V HA -0.291 3.828 4.120 -0.001 0.000 0.248 209 V C 2.659 178.743 176.094 -0.017 0.000 1.055 209 V CA 2.299 64.579 62.300 -0.034 0.000 1.038 209 V CB -0.850 30.962 31.823 -0.019 0.000 0.651 209 V HN 0.524 nan 8.190 nan 0.000 0.450 210 R N -0.464 120.020 120.500 -0.026 0.000 2.081 210 R HA -0.088 4.251 4.340 -0.001 0.000 0.235 210 R C 2.301 178.593 176.300 -0.013 0.000 1.131 210 R CA 1.367 57.459 56.100 -0.014 0.000 0.960 210 R CB -0.435 29.856 30.300 -0.016 0.000 0.856 210 R HN 0.412 nan 8.270 nan 0.000 0.436 211 L N 0.143 121.350 121.223 -0.027 0.000 2.093 211 L HA -0.123 4.216 4.340 -0.001 0.000 0.208 211 L C 2.672 179.537 176.870 -0.008 0.000 1.085 211 L CA 1.055 55.882 54.840 -0.022 0.000 0.755 211 L CB -0.493 41.541 42.059 -0.042 0.000 0.904 211 L HN 0.233 nan 8.230 nan 0.000 0.435 212 A N 0.233 123.047 122.820 -0.011 0.000 1.877 212 A HA -0.275 4.044 4.320 -0.001 0.000 0.216 212 A C 2.368 179.962 177.584 0.015 0.000 1.186 212 A CA 2.082 54.121 52.037 0.004 0.000 0.620 212 A CB -0.467 18.534 19.000 0.002 0.000 0.822 212 A HN 0.342 nan 8.150 nan 0.000 0.443 213 K N -0.478 119.933 120.400 0.018 0.000 2.032 213 K HA -0.205 4.115 4.320 -0.001 0.000 0.209 213 K C 1.946 178.558 176.600 0.020 0.000 1.048 213 K CA 1.692 57.995 56.287 0.027 0.000 0.927 213 K CB -0.154 32.363 32.500 0.028 0.000 0.712 213 K HN 0.425 nan 8.250 nan 0.000 0.441 214 E N 0.260 120.468 120.200 0.013 0.000 2.051 214 E HA -0.196 4.153 4.350 -0.001 0.000 0.192 214 E C 2.033 178.641 176.600 0.013 0.000 0.991 214 E CA 1.317 57.724 56.400 0.012 0.000 0.799 214 E CB -0.310 29.395 29.700 0.007 0.000 0.748 214 E HN 0.475 nan 8.360 nan 0.000 0.449 215 A N 1.177 124.004 122.820 0.013 0.000 1.877 215 A HA -0.161 4.158 4.320 -0.001 0.000 0.216 215 A C 2.333 179.925 177.584 0.013 0.000 1.186 215 A CA 1.266 53.312 52.037 0.014 0.000 0.620 215 A CB -0.649 18.363 19.000 0.019 0.000 0.822 215 A HN 0.160 nan 8.150 nan 0.000 0.443 216 I N -0.434 120.145 120.570 0.016 0.000 2.163 216 I HA -0.201 3.969 4.170 -0.001 0.000 0.240 216 I C 2.710 178.837 176.117 0.017 0.000 1.081 216 I CA 1.493 62.803 61.300 0.017 0.000 1.353 216 I CB -0.371 37.643 38.000 0.023 0.000 1.054 216 I HN 0.224 nan 8.210 nan 0.000 0.407 217 S N 0.887 116.599 115.700 0.020 0.000 2.368 217 S HA -0.131 4.339 4.470 -0.001 0.000 0.225 217 S C 1.745 176.354 174.600 0.015 0.000 1.030 217 S CA 1.304 59.516 58.200 0.019 0.000 0.999 217 S CB -0.330 62.883 63.200 0.021 0.000 0.844 217 S HN 0.437 nan 8.310 nan 0.000 0.459 218 N N 1.085 119.793 118.700 0.013 0.000 2.251 218 N HA 0.023 4.763 4.740 -0.001 0.000 0.181 218 N C 2.008 177.523 175.510 0.009 0.000 1.019 218 N CA 1.098 54.155 53.050 0.011 0.000 0.862 218 N CB -0.769 37.724 38.487 0.010 0.000 0.992 218 N HN 0.454 nan 8.380 nan 0.000 0.429 219 G N 1.458 110.263 108.800 0.008 0.000 2.422 219 G HA2 -0.190 3.770 3.960 -0.001 0.000 0.218 219 G HA3 -0.190 3.770 3.960 -0.001 0.000 0.218 219 G C 1.479 176.383 174.900 0.007 0.000 1.146 219 G CA 0.218 45.321 45.100 0.005 0.000 0.769 219 G HN 0.223 nan 8.290 nan 0.000 0.547 220 I N 0.510 121.085 120.570 0.008 0.000 2.700 220 I HA -0.054 4.115 4.170 -0.001 0.000 0.261 220 I C 2.058 178.180 176.117 0.008 0.000 1.219 220 I CA 0.721 62.026 61.300 0.008 0.000 1.463 220 I CB 0.045 38.050 38.000 0.008 0.000 1.092 220 I HN 0.098 nan 8.210 nan 0.000 0.452 221 Q N -0.010 119.796 119.800 0.009 0.000 2.451 221 Q HA 0.174 4.513 4.340 -0.001 0.000 0.206 221 Q C 0.620 176.627 176.000 0.011 0.000 0.947 221 Q CA 0.523 56.331 55.803 0.010 0.000 0.937 221 Q CB -0.352 28.392 28.738 0.010 0.000 1.025 221 Q HN 0.481 nan 8.270 nan 0.000 0.511 222 V N -2.656 117.265 119.914 0.013 0.000 3.105 222 V HA 0.444 4.563 4.120 -0.001 0.000 0.311 222 V C -0.264 175.842 176.094 0.021 0.000 1.282 222 V CA -1.333 60.977 62.300 0.017 0.000 1.065 222 V CB 1.354 33.188 31.823 0.019 0.000 1.136 222 V HN 0.118 nan 8.190 nan 0.000 0.469 223 D N 0.270 120.688 120.400 0.030 0.000 2.382 223 D HA 0.001 4.641 4.640 -0.001 0.000 0.240 223 D C 1.073 177.400 176.300 0.045 0.000 1.146 223 D CA -0.201 53.822 54.000 0.038 0.000 0.897 223 D CB 1.670 42.501 40.800 0.051 0.000 1.197 223 D HN 0.619 nan 8.370 nan 0.000 0.432 224 L N 1.722 122.971 121.223 0.045 0.000 2.013 224 L HA -0.239 4.101 4.340 -0.001 0.000 0.212 224 L C 2.435 179.331 176.870 0.044 0.000 1.073 224 L CA 2.132 56.994 54.840 0.036 0.000 0.753 224 L CB -1.256 40.824 42.059 0.033 0.000 0.890 224 L HN 0.745 nan 8.230 nan 0.000 0.432 225 H N -1.227 117.841 119.070 -0.004 0.000 2.319 225 H HA -0.160 4.396 4.556 -0.001 0.000 0.299 225 H C 1.974 177.301 175.328 -0.003 0.000 1.092 225 H CA 2.510 58.556 56.048 -0.005 0.000 1.302 225 H CB -0.240 29.520 29.762 -0.005 0.000 1.373 225 H HN 0.398 nan 8.280 nan 0.000 0.497 226 T N -0.795 113.799 114.554 0.066 0.000 2.777 226 T HA -0.084 4.266 4.350 -0.001 0.000 0.266 226 T C 2.184 176.860 174.700 -0.040 0.000 1.040 226 T CA 1.079 63.185 62.100 0.011 0.000 1.141 226 T CB -0.825 68.078 68.868 0.058 0.000 0.868 226 T HN 0.627 nan 8.240 nan 0.000 0.444 227 G N 1.467 110.255 108.800 -0.021 0.000 2.422 227 G HA2 -0.135 3.825 3.960 -0.001 0.000 0.218 227 G HA3 -0.135 3.825 3.960 -0.001 0.000 0.218 227 G C 1.481 176.353 174.900 -0.046 0.000 1.146 227 G CA 0.441 45.528 45.100 -0.022 0.000 0.769 227 G HN 0.438 nan 8.290 nan 0.000 0.547 228 L N 0.091 121.265 121.223 -0.082 0.000 2.083 228 L HA -0.020 4.320 4.340 -0.001 0.000 0.209 228 L C 1.845 178.645 176.870 -0.117 0.000 1.083 228 L CA 0.447 55.225 54.840 -0.103 0.000 0.752 228 L CB -0.410 41.567 42.059 -0.137 0.000 0.899 228 L HN 0.248 nan 8.230 nan 0.000 0.433 232 K N 0.951 121.351 120.400 -0.000 0.000 2.097 232 K HA -0.203 4.117 4.320 -0.001 0.000 0.206 232 K C 2.079 178.710 176.600 0.051 0.000 1.049 232 K CA 2.006 58.294 56.287 0.002 0.000 0.933 232 K CB 0.050 32.526 32.500 -0.039 0.000 0.717 232 K HN -0.029 nan 8.250 nan 0.000 0.442 233 Q N 0.352 120.173 119.800 0.035 0.000 2.137 233 Q HA 0.048 4.388 4.340 -0.001 0.000 0.198 233 Q C 1.718 177.753 176.000 0.058 0.000 0.960 233 Q CA 1.604 57.433 55.803 0.043 0.000 0.847 233 Q CB -0.227 28.524 28.738 0.023 0.000 0.915 233 Q HN 0.406 nan 8.270 nan 0.000 0.448 234 A N -0.650 122.204 122.820 0.056 0.000 1.902 234 A HA -0.211 4.108 4.320 -0.001 0.000 0.217 234 A C 2.008 179.629 177.584 0.062 0.000 1.181 234 A CA 1.529 53.594 52.037 0.047 0.000 0.623 234 A CB -1.065 17.958 19.000 0.039 0.000 0.818 234 A HN 0.594 nan 8.150 nan 0.000 0.443 235 Y N 0.605 120.894 120.300 -0.019 0.000 2.274 235 Y HA -0.172 4.378 4.550 -0.001 0.000 0.290 235 Y C 2.348 178.239 175.900 -0.015 0.000 1.145 235 Y CA 1.791 59.877 58.100 -0.023 0.000 1.203 235 Y CB 0.054 38.497 38.460 -0.029 0.000 0.984 235 Y HN 0.334 nan 8.280 nan 0.000 0.533 236 E N -0.239 120.073 120.200 0.187 0.000 2.171 236 E HA -0.217 4.133 4.350 -0.001 0.000 0.197 236 E C 2.310 178.942 176.600 0.053 0.000 0.997 236 E CA 1.164 57.641 56.400 0.127 0.000 0.810 236 E CB -0.682 29.081 29.700 0.106 0.000 0.738 236 E HN 0.654 nan 8.360 nan 0.000 0.467 237 G N 0.993 109.797 108.800 0.006 0.000 2.509 237 G HA2 -0.160 3.799 3.960 -0.001 0.000 0.218 237 G HA3 -0.160 3.799 3.960 -0.001 0.000 0.218 237 G C 1.671 176.529 174.900 -0.070 0.000 1.124 237 G CA 1.060 46.149 45.100 -0.018 0.000 0.776 237 G HN 0.322 nan 8.290 nan 0.000 0.547 238 V N -2.229 117.578 119.914 -0.178 0.000 3.590 238 V HA 0.311 4.430 4.120 -0.001 0.000 0.265 238 V C 2.341 178.313 176.094 -0.203 0.000 1.239 238 V CA 0.090 62.251 62.300 -0.233 0.000 1.117 238 V CB -0.243 31.346 31.823 -0.389 0.000 0.818 238 V HN 0.284 nan 8.190 nan 0.000 0.451 239 I N 0.674 121.143 120.570 -0.168 0.000 2.127 239 I HA -0.176 3.994 4.170 -0.001 0.000 0.241 239 I C 1.797 177.791 176.117 -0.206 0.000 1.075 239 I CA 1.610 62.807 61.300 -0.171 0.000 1.334 239 I CB -0.485 37.427 38.000 -0.147 0.000 1.040 239 I HN 0.392 nan 8.210 nan 0.000 0.405 240 H N 1.418 120.465 119.070 -0.037 0.000 2.672 240 H HA 0.180 4.735 4.556 -0.001 0.000 0.262 240 H C 0.092 175.402 175.328 -0.030 0.000 1.577 240 H CA 0.127 56.160 56.048 -0.023 0.000 1.183 240 H CB -0.494 29.260 29.762 -0.014 0.000 1.546 240 H HN 0.300 nan 8.280 nan 0.000 0.502 241 T N -2.789 111.780 114.554 0.025 0.000 2.887 241 T HA 0.274 4.624 4.350 -0.001 0.000 0.288 241 T C 1.111 175.817 174.700 0.010 0.000 1.021 241 T CA -1.058 61.047 62.100 0.008 0.000 1.000 241 T CB 2.720 71.565 68.868 -0.038 0.000 1.034 241 T HN 0.128 nan 8.240 nan 0.000 0.467 242 K N 0.813 121.229 120.400 0.027 0.000 2.097 242 K HA -0.083 4.237 4.320 -0.001 0.000 0.205 242 K C 1.338 177.977 176.600 0.064 0.000 1.050 242 K CA 1.254 57.566 56.287 0.042 0.000 0.938 242 K CB -0.102 32.426 32.500 0.047 0.000 0.718 242 K HN 0.577 nan 8.250 nan 0.000 0.442 243 D N 0.765 121.202 120.400 0.061 0.000 2.123 243 D HA -0.180 4.459 4.640 -0.001 0.000 0.196 243 D C 1.855 178.199 176.300 0.074 0.000 0.992 243 D CA 1.051 55.119 54.000 0.115 0.000 0.833 243 D CB -0.111 40.661 40.800 -0.046 0.000 0.954 243 D HN 0.153 nan 8.370 nan 0.000 0.455 244 R N 0.419 120.901 120.500 -0.029 0.000 2.091 244 R HA -0.105 4.235 4.340 -0.001 0.000 0.238 244 R C 2.423 178.743 176.300 0.033 0.000 1.136 244 R CA 0.885 56.961 56.100 -0.039 0.000 0.959 244 R CB -0.294 29.952 30.300 -0.090 0.000 0.856 244 R HN 0.196 nan 8.270 nan 0.000 0.437 245 L N 0.397 121.644 121.223 0.040 0.000 2.046 245 L HA -0.168 4.172 4.340 -0.001 0.000 0.208 245 L C 2.588 179.512 176.870 0.089 0.000 1.077 245 L CA 1.584 56.456 54.840 0.053 0.000 0.747 245 L CB -0.585 41.497 42.059 0.039 0.000 0.896 245 L HN 0.278 nan 8.230 nan 0.000 0.432 246 E N 0.875 121.151 120.200 0.126 0.000 2.118 246 E HA -0.167 4.183 4.350 -0.001 0.000 0.195 246 E C 2.092 178.792 176.600 0.167 0.000 0.992 246 E CA 1.543 58.021 56.400 0.131 0.000 0.804 246 E CB -0.421 29.366 29.700 0.145 0.000 0.741 246 E HN 0.328 nan 8.360 nan 0.000 0.458 247 G N 0.884 109.858 108.800 0.291 0.000 2.459 247 G HA2 -0.259 3.700 3.960 -0.001 0.000 0.217 247 G HA3 -0.259 3.700 3.960 -0.001 0.000 0.217 247 G C 1.633 176.645 174.900 0.187 0.000 1.183 247 G CA 1.135 46.406 45.100 0.284 0.000 0.776 247 G HN 0.329 nan 8.290 nan 0.000 0.552 248 L N -0.225 121.081 121.223 0.138 0.000 2.093 248 L HA -0.079 4.260 4.340 -0.001 0.000 0.208 248 L C 2.941 179.924 176.870 0.189 0.000 1.085 248 L CA 1.330 56.258 54.840 0.146 0.000 0.755 248 L CB -0.340 41.765 42.059 0.077 0.000 0.904 248 L HN 0.252 nan 8.230 nan 0.000 0.435 249 Q N 0.272 120.147 119.800 0.125 0.000 2.079 249 Q HA -0.152 4.187 4.340 -0.001 0.000 0.200 249 Q C 2.226 178.273 176.000 0.077 0.000 0.974 249 Q CA 1.976 57.833 55.803 0.090 0.000 0.840 249 Q CB -0.229 28.542 28.738 0.055 0.000 0.898 249 Q HN 0.425 nan 8.270 nan 0.000 0.430 250 A N -0.408 122.458 122.820 0.076 0.000 1.933 250 A HA -0.148 4.172 4.320 -0.001 0.000 0.218 250 A C 1.976 179.601 177.584 0.069 0.000 1.175 250 A CA 1.362 53.423 52.037 0.041 0.000 0.628 250 A CB -0.968 18.039 19.000 0.011 0.000 0.814 250 A HN 0.591 nan 8.150 nan 0.000 0.444 251 F N 0.669 120.627 119.950 0.014 0.000 2.102 251 F HA -0.124 4.402 4.527 -0.001 0.000 0.298 251 F C 2.139 177.945 175.800 0.010 0.000 1.105 251 F CA 2.218 60.227 58.000 0.016 0.000 1.239 251 F CB -0.174 38.841 39.000 0.025 0.000 0.991 251 F HN 0.201 nan 8.300 nan 0.000 0.474 252 K N 0.387 120.803 120.400 0.027 0.000 2.025 252 K HA -0.169 4.150 4.320 -0.001 0.000 0.207 252 K C 1.738 178.265 176.600 -0.122 0.000 1.049 252 K CA 1.914 58.163 56.287 -0.063 0.000 0.933 252 K CB -0.275 32.269 32.500 0.073 0.000 0.714 252 K HN 0.382 nan 8.250 nan 0.000 0.438 253 E N 0.626 120.785 120.200 -0.069 0.000 2.502 253 E HA -0.030 4.319 4.350 -0.001 0.000 0.194 253 E C -0.729 175.816 176.600 -0.092 0.000 1.062 253 E CA 0.114 56.474 56.400 -0.067 0.000 0.867 253 E CB 0.180 29.859 29.700 -0.035 0.000 0.888 253 E HN 0.196 nan 8.360 nan 0.000 0.510 254 K N 0.937 121.252 120.400 -0.143 0.000 3.653 254 K HA -0.247 4.072 4.320 -0.001 0.000 0.275 254 K C -0.386 176.169 176.600 -0.076 0.000 0.962 254 K CA 0.625 56.829 56.287 -0.139 0.000 0.773 254 K CB -1.452 30.963 32.500 -0.141 0.000 1.463 254 K HN 0.305 nan 8.250 nan 0.000 0.450 255 R N -2.558 117.910 120.500 -0.054 0.000 2.766 255 R HA 0.452 4.792 4.340 -0.001 0.000 0.270 255 R C -1.038 175.242 176.300 -0.033 0.000 1.035 255 R CA -1.180 54.896 56.100 -0.040 0.000 0.911 255 R CB 0.722 30.997 30.300 -0.042 0.000 1.243 255 R HN -0.080 nan 8.270 nan 0.000 0.460 256 T N 3.218 117.747 114.554 -0.041 0.000 2.870 256 T HA 0.240 4.590 4.350 -0.001 0.000 0.300 256 T C -1.825 172.810 174.700 -0.108 0.000 0.989 256 T CA -0.625 61.443 62.100 -0.054 0.000 1.139 256 T CB 0.569 69.408 68.868 -0.048 0.000 0.920 256 T HN 0.427 nan 8.240 nan 0.000 0.537 260 K N 0.511 121.006 120.400 0.158 0.000 2.438 260 K HA 0.360 4.680 4.320 -0.001 0.000 0.206 260 K C 0.748 177.377 176.600 0.048 0.000 1.081 260 K CA 0.534 56.869 56.287 0.080 0.000 1.053 260 K CB 1.397 33.940 32.500 0.071 0.000 0.908 260 K HN 1.061 nan 8.250 nan 0.000 0.556 261 G N 3.218 112.040 108.800 0.036 0.000 2.289 261 G HA2 -0.271 3.688 3.960 -0.001 0.000 0.280 261 G HA3 -0.271 3.688 3.960 -0.001 0.000 0.280 261 G C -0.248 174.657 174.900 0.007 0.000 1.089 261 G CA 0.923 46.023 45.100 -0.001 0.000 0.939 261 G HN 0.474 nan 8.290 nan 0.000 0.499 262 E N 0.000 120.209 120.200 0.015 0.000 2.725 262 E HA 0.000 4.349 4.350 -0.001 0.000 0.291 262 E CA 0.000 56.410 56.400 0.016 0.000 0.976 262 E CB 0.000 29.716 29.700 0.027 0.000 0.812 262 E HN 0.000 nan 8.360 nan 0.000 0.440