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 2dsa_1_D DATA FIRST_RESID 1 DATA SEQUENCE MKLYYSPGAC SLSPHIALRE AGLNFELVQV DLASKKTASG QDYLEVNPAG DATA SEQUENCE YVPCLQLDDG RTLTEGPAIV QYVADQVPGK QLAPANGSFE RYHLQQWLNF DATA SEQUENCE ISSELHKSFS PLFNPASSDE WKNAVRQSLN TRLGQVARQL EHAPYLLGDQ DATA SEQUENCE LSVADIYLFV VLGWSAYVNI DLSPWPSLQA FQGRVGGREA VQSALRAEGL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.350 176.300 0.083 0.000 1.140 1 M CA 0.000 55.351 55.300 0.086 0.000 0.988 1 M CB 0.000 32.676 32.600 0.127 0.000 1.302 2 K N 3.489 123.914 120.400 0.042 0.000 2.324 2 K HA 0.682 5.003 4.320 0.001 0.000 0.253 2 K C -1.628 174.944 176.600 -0.047 0.000 0.932 2 K CA -0.985 55.274 56.287 -0.046 0.000 0.799 2 K CB 2.847 35.225 32.500 -0.203 0.000 1.154 2 K HN 0.562 nan 8.250 nan 0.000 0.425 3 L N 3.424 124.621 121.223 -0.044 0.000 2.298 3 L HA 0.355 4.696 4.340 0.001 0.000 0.284 3 L C -1.468 175.383 176.870 -0.032 0.000 1.013 3 L CA -0.385 54.454 54.840 -0.001 0.000 0.824 3 L CB 0.335 42.380 42.059 -0.025 0.000 1.221 3 L HN 0.428 nan 8.230 nan 0.000 0.418 4 Y N 6.215 126.620 120.300 0.176 0.000 2.393 4 Y HA 0.406 4.957 4.550 0.001 0.000 0.338 4 Y C -0.188 175.815 175.900 0.172 0.000 1.029 4 Y CA 0.248 58.450 58.100 0.170 0.000 1.239 4 Y CB 0.266 38.858 38.460 0.220 0.000 1.170 4 Y HN 0.634 nan 8.280 nan 0.000 0.515 5 Y N -0.255 120.082 120.300 0.061 0.000 2.615 5 Y HA 0.788 5.338 4.550 0.001 0.000 0.341 5 Y C -1.145 174.755 175.900 -0.000 0.000 1.089 5 Y CA -1.275 56.845 58.100 0.035 0.000 1.049 5 Y CB 1.892 40.360 38.460 0.014 0.000 1.296 5 Y HN 0.372 nan 8.280 nan 0.000 0.470 6 S N 2.677 118.232 115.700 -0.243 0.000 2.614 6 S HA 0.573 5.044 4.470 0.001 0.000 0.288 6 S C -3.134 171.425 174.600 -0.068 0.000 1.137 6 S CA -1.706 56.264 58.200 -0.384 0.000 0.992 6 S CB 1.250 64.312 63.200 -0.231 0.000 1.026 6 S HN 0.507 nan 8.310 nan 0.000 0.486 7 P HA 0.192 nan 4.420 nan 0.000 0.261 7 P C 0.983 178.324 177.300 0.069 0.000 1.173 7 P CA 1.469 64.672 63.100 0.171 0.000 0.760 7 P CB 0.269 32.045 31.700 0.127 0.000 0.783 8 G N 1.860 110.732 108.800 0.120 0.000 2.245 8 G HA2 -0.262 3.699 3.960 0.001 0.000 0.264 8 G HA3 -0.262 3.699 3.960 0.001 0.000 0.264 8 G C 0.595 175.566 174.900 0.118 0.000 0.985 8 G CA 0.208 45.349 45.100 0.068 0.000 0.625 8 G HN 0.855 nan 8.290 nan 0.000 0.536 9 A N -0.317 122.551 122.820 0.080 0.000 2.292 9 A HA 0.518 4.838 4.320 0.001 0.000 0.265 9 A C 2.257 180.025 177.584 0.307 0.000 1.133 9 A CA 0.989 53.083 52.037 0.095 0.000 0.807 9 A CB -0.274 18.726 19.000 -0.000 0.000 1.102 9 A HN 1.738 nan 8.150 nan 0.000 0.502 10 C N -0.928 118.610 119.300 0.395 0.000 2.422 10 C HA -0.053 4.408 4.460 0.001 0.000 0.286 10 C C 2.477 177.561 174.990 0.157 0.000 1.412 10 C CA 0.859 60.047 59.018 0.284 0.000 1.786 10 C CB -2.187 25.727 27.740 0.291 0.000 1.835 10 C HN 0.911 nan 8.230 nan 0.000 0.533 11 S N 1.532 117.340 115.700 0.179 0.000 2.493 11 S HA -0.158 4.312 4.470 0.001 0.000 0.243 11 S C 1.531 176.246 174.600 0.192 0.000 0.991 11 S CA 1.300 59.606 58.200 0.177 0.000 0.957 11 S CB -0.783 62.554 63.200 0.228 0.000 0.756 11 S HN 0.675 nan 8.310 nan 0.000 0.521 12 L N 1.954 123.294 121.223 0.195 0.000 2.201 12 L HA 0.025 4.366 4.340 0.001 0.000 0.212 12 L C 2.481 179.415 176.870 0.107 0.000 1.105 12 L CA 1.620 56.566 54.840 0.177 0.000 0.775 12 L CB -1.036 41.104 42.059 0.136 0.000 0.913 12 L HN 0.400 nan 8.230 nan 0.000 0.440 13 S N -0.044 115.695 115.700 0.065 0.000 2.354 13 S HA -0.075 4.395 4.470 0.001 0.000 0.219 13 S C -0.229 174.371 174.600 -0.000 0.000 1.035 13 S CA 1.801 60.018 58.200 0.028 0.000 1.037 13 S CB -1.197 61.982 63.200 -0.035 0.000 0.956 13 S HN 0.373 nan 8.310 nan 0.000 0.428 14 P HA -0.079 nan 4.420 nan 0.000 0.218 14 P C 1.211 178.476 177.300 -0.058 0.000 1.148 14 P CA 1.330 64.404 63.100 -0.044 0.000 0.822 14 P CB -0.275 31.404 31.700 -0.036 0.000 0.784 15 H N -0.225 118.770 119.070 -0.125 0.000 2.267 15 H HA -0.115 4.442 4.556 0.001 0.000 0.297 15 H C 1.911 177.157 175.328 -0.135 0.000 1.080 15 H CA 1.296 57.246 56.048 -0.162 0.000 1.278 15 H CB -0.387 29.339 29.762 -0.060 0.000 1.365 15 H HN -0.027 nan 8.280 nan 0.000 0.489 16 I N 0.820 121.385 120.570 -0.008 0.000 2.163 16 I HA -0.313 3.857 4.170 0.001 0.000 0.243 16 I C 2.948 179.028 176.117 -0.062 0.000 1.085 16 I CA 1.008 62.266 61.300 -0.069 0.000 1.347 16 I CB -0.498 37.475 38.000 -0.045 0.000 1.044 16 I HN 0.417 nan 8.210 nan 0.000 0.408 17 A N 1.092 123.874 122.820 -0.063 0.000 1.883 17 A HA -0.207 4.113 4.320 0.001 0.000 0.217 17 A C 2.305 179.824 177.584 -0.108 0.000 1.186 17 A CA 1.640 53.629 52.037 -0.079 0.000 0.624 17 A CB -0.984 17.974 19.000 -0.070 0.000 0.822 17 A HN 0.381 nan 8.150 nan 0.000 0.444 18 L N -1.002 120.106 121.223 -0.192 0.000 2.012 18 L HA -0.249 4.092 4.340 0.001 0.000 0.210 18 L C 2.914 179.727 176.870 -0.096 0.000 1.073 18 L CA 1.834 56.500 54.840 -0.291 0.000 0.748 18 L CB -0.475 41.049 42.059 -0.890 0.000 0.891 18 L HN 0.364 nan 8.230 nan 0.000 0.431 19 R N -0.490 120.007 120.500 -0.005 0.000 2.081 19 R HA -0.142 4.198 4.340 0.001 0.000 0.235 19 R C 2.197 178.506 176.300 0.014 0.000 1.131 19 R CA 1.075 57.230 56.100 0.091 0.000 0.960 19 R CB -0.311 30.048 30.300 0.098 0.000 0.856 19 R HN 0.375 nan 8.270 nan 0.000 0.436 20 E N 0.546 120.726 120.200 -0.034 0.000 2.153 20 E HA -0.126 4.225 4.350 0.001 0.000 0.194 20 E C 1.848 178.419 176.600 -0.048 0.000 0.988 20 E CA 1.182 57.548 56.400 -0.056 0.000 0.811 20 E CB -0.027 29.623 29.700 -0.083 0.000 0.746 20 E HN 0.329 nan 8.360 nan 0.000 0.466 21 A N 0.039 122.832 122.820 -0.044 0.000 2.067 21 A HA 0.156 4.477 4.320 0.001 0.000 0.217 21 A C 1.775 179.350 177.584 -0.014 0.000 1.156 21 A CA 1.260 53.273 52.037 -0.041 0.000 0.683 21 A CB -0.246 18.722 19.000 -0.053 0.000 0.808 21 A HN 0.296 nan 8.150 nan 0.000 0.455 22 G N -1.303 107.505 108.800 0.013 0.000 2.147 22 G HA2 -0.206 3.755 3.960 0.001 0.000 0.244 22 G HA3 -0.206 3.755 3.960 0.001 0.000 0.244 22 G C 0.040 174.977 174.900 0.060 0.000 1.005 22 G CA 0.374 45.495 45.100 0.035 0.000 0.713 22 G HN 0.442 nan 8.290 nan 0.000 0.515 23 L N -0.432 120.844 121.223 0.089 0.000 2.421 23 L HA 0.409 4.749 4.340 0.001 0.000 0.263 23 L C 0.777 177.789 176.870 0.236 0.000 1.122 23 L CA -0.769 54.143 54.840 0.120 0.000 0.804 23 L CB 0.755 42.865 42.059 0.085 0.000 1.150 23 L HN 0.194 nan 8.230 nan 0.000 0.457 24 N N 0.962 119.773 118.700 0.185 0.000 2.438 24 N HA 0.611 5.351 4.740 0.001 0.000 0.282 24 N C -1.221 174.435 175.510 0.242 0.000 1.037 24 N CA -0.377 52.762 53.050 0.149 0.000 0.942 24 N CB 1.095 39.607 38.487 0.042 0.000 1.136 24 N HN 0.349 nan 8.380 nan 0.000 0.481 25 F N -1.112 118.817 119.950 -0.034 0.000 2.713 25 F HA 0.543 5.070 4.527 0.000 0.000 0.311 25 F C -1.337 174.412 175.800 -0.084 0.000 1.141 25 F CA -1.196 56.772 58.000 -0.053 0.000 0.939 25 F CB 1.225 40.191 39.000 -0.057 0.000 1.325 25 F HN 0.105 nan 8.300 nan 0.000 0.453 26 E N 2.706 122.866 120.200 -0.067 0.000 2.158 26 E HA 0.424 4.775 4.350 0.001 0.000 0.271 26 E C -0.870 175.665 176.600 -0.108 0.000 0.911 26 E CA -0.612 55.678 56.400 -0.183 0.000 0.767 26 E CB 2.495 32.124 29.700 -0.119 0.000 1.120 26 E HN 0.691 nan 8.360 nan 0.000 0.405 27 L N 2.069 123.177 121.223 -0.192 0.000 2.380 27 L HA 0.244 4.584 4.340 0.001 0.000 0.273 27 L C -0.130 176.735 176.870 -0.008 0.000 1.138 27 L CA -0.534 54.229 54.840 -0.129 0.000 0.832 27 L CB 0.569 42.408 42.059 -0.367 0.000 1.124 27 L HN 0.134 nan 8.230 nan 0.000 0.454 28 V N 3.336 123.275 119.914 0.041 0.000 2.483 28 V HA 0.268 4.388 4.120 0.001 0.000 0.297 28 V C -0.115 176.039 176.094 0.100 0.000 1.027 28 V CA -0.664 61.633 62.300 -0.006 0.000 0.855 28 V CB 1.536 33.172 31.823 -0.311 0.000 0.995 28 V HN 0.758 nan 8.190 nan 0.000 0.424 29 Q N 2.921 122.724 119.800 0.004 0.000 2.299 29 Q HA 0.650 4.990 4.340 0.001 0.000 0.246 29 Q C -1.245 174.642 176.000 -0.188 0.000 0.935 29 Q CA -0.314 55.315 55.803 -0.291 0.000 0.887 29 Q CB 1.804 30.364 28.738 -0.297 0.000 1.223 29 Q HN 0.618 nan 8.270 nan 0.000 0.439 30 V N 3.019 122.757 119.914 -0.293 0.000 2.604 30 V HA 0.165 4.285 4.120 0.001 0.000 0.305 30 V C -0.843 175.102 176.094 -0.248 0.000 1.043 30 V CA -0.869 61.249 62.300 -0.305 0.000 0.888 30 V CB 1.805 33.264 31.823 -0.606 0.000 0.995 30 V HN 0.850 nan 8.190 nan 0.000 0.429 31 D N 3.464 123.761 120.400 -0.171 0.000 2.365 31 D HA 0.244 4.884 4.640 0.001 0.000 0.237 31 D C 0.900 177.135 176.300 -0.109 0.000 1.190 31 D CA -0.036 53.891 54.000 -0.121 0.000 0.867 31 D CB 0.936 41.693 40.800 -0.072 0.000 1.050 31 D HN 0.463 nan 8.370 nan 0.000 0.491 32 L N 2.833 123.989 121.223 -0.111 0.000 2.633 32 L HA 0.011 4.352 4.340 0.001 0.000 0.235 32 L C 1.847 178.695 176.870 -0.037 0.000 1.163 32 L CA 0.599 55.393 54.840 -0.078 0.000 0.859 32 L CB -0.274 41.736 42.059 -0.082 0.000 0.973 32 L HN 0.477 nan 8.230 nan 0.000 0.451 33 A N -0.326 122.472 122.820 -0.037 0.000 1.944 33 A HA -0.044 4.276 4.320 0.001 0.000 0.209 33 A C 2.332 179.911 177.584 -0.009 0.000 1.328 33 A CA 0.828 52.853 52.037 -0.020 0.000 0.693 33 A CB -0.424 18.562 19.000 -0.024 0.000 0.994 33 A HN 0.341 nan 8.150 nan 0.000 0.485 34 S N -0.644 115.049 115.700 -0.012 0.000 2.527 34 S HA 0.047 4.517 4.470 0.001 0.000 0.222 34 S C 0.223 174.829 174.600 0.011 0.000 0.985 34 S CA 0.681 58.880 58.200 -0.002 0.000 0.921 34 S CB -0.134 63.063 63.200 -0.005 0.000 0.772 34 S HN 0.369 nan 8.310 nan 0.000 0.529 35 K N 0.992 121.400 120.400 0.014 0.000 3.393 35 K HA -0.122 4.199 4.320 0.001 0.000 0.272 35 K C -0.925 175.722 176.600 0.078 0.000 1.004 35 K CA 0.951 57.274 56.287 0.061 0.000 0.764 35 K CB -2.212 30.341 32.500 0.088 0.000 1.373 35 K HN 0.603 nan 8.250 nan 0.000 0.458 36 K N 0.314 120.733 120.400 0.032 0.000 2.464 36 K HA 0.324 4.644 4.320 0.001 0.000 0.253 36 K C 0.607 177.215 176.600 0.014 0.000 0.933 36 K CA -0.561 55.751 56.287 0.041 0.000 0.801 36 K CB 2.030 34.543 32.500 0.021 0.000 1.271 36 K HN 0.326 nan 8.250 nan 0.000 0.430 37 T N -1.540 113.050 114.554 0.061 0.000 2.698 37 T HA 0.185 4.535 4.350 0.001 0.000 0.295 37 T C 1.444 176.159 174.700 0.025 0.000 1.007 37 T CA -0.024 62.115 62.100 0.064 0.000 0.980 37 T CB 0.832 69.806 68.868 0.176 0.000 1.036 37 T HN 0.591 nan 8.240 nan 0.000 0.526 38 A N 0.728 123.560 122.820 0.019 0.000 1.972 38 A HA -0.031 4.289 4.320 0.001 0.000 0.219 38 A C 2.530 180.124 177.584 0.017 0.000 1.169 38 A CA 1.850 53.890 52.037 0.005 0.000 0.635 38 A CB -1.377 17.625 19.000 0.004 0.000 0.810 38 A HN 1.069 nan 8.150 nan 0.000 0.446 39 S N -2.039 113.681 115.700 0.034 0.000 2.527 39 S HA 0.365 4.835 4.470 0.001 0.000 0.222 39 S C 1.327 175.945 174.600 0.030 0.000 0.985 39 S CA 0.949 59.168 58.200 0.031 0.000 0.921 39 S CB -0.221 63.003 63.200 0.039 0.000 0.772 39 S HN 1.922 nan 8.310 nan 0.000 0.529 40 G N 0.873 109.693 108.800 0.034 0.000 2.140 40 G HA2 -0.155 3.806 3.960 0.001 0.000 0.211 40 G HA3 -0.155 3.806 3.960 0.001 0.000 0.211 40 G C -0.302 174.620 174.900 0.037 0.000 1.013 40 G CA -0.377 44.739 45.100 0.028 0.000 0.705 40 G HN 0.450 nan 8.290 nan 0.000 0.508 41 Q N 0.205 120.039 119.800 0.057 0.000 2.221 41 Q HA 0.452 4.793 4.340 0.001 0.000 0.242 41 Q C -0.335 175.704 176.000 0.065 0.000 0.940 41 Q CA -0.661 55.178 55.803 0.060 0.000 0.896 41 Q CB 1.237 30.024 28.738 0.082 0.000 1.226 41 Q HN 0.332 nan 8.270 nan 0.000 0.463 42 D N 0.576 121.001 120.400 0.042 0.000 2.352 42 D HA -0.020 4.620 4.640 0.001 0.000 0.245 42 D C 0.312 176.632 176.300 0.034 0.000 1.224 42 D CA -0.066 53.954 54.000 0.034 0.000 0.879 42 D CB 0.069 40.870 40.800 0.002 0.000 1.057 42 D HN 0.446 nan 8.370 nan 0.000 0.491 43 Y N 4.052 124.306 120.300 -0.076 0.000 2.403 43 Y HA -0.078 4.472 4.550 0.001 0.000 0.291 43 Y C 1.510 177.315 175.900 -0.157 0.000 1.143 43 Y CA 1.338 59.356 58.100 -0.138 0.000 1.257 43 Y CB 0.024 38.411 38.460 -0.121 0.000 0.984 43 Y HN 0.527 nan 8.280 nan 0.000 0.550 44 L N -0.359 120.777 121.223 -0.146 0.000 2.362 44 L HA -0.144 4.196 4.340 0.001 0.000 0.219 44 L C 1.825 178.555 176.870 -0.234 0.000 1.134 44 L CA 1.146 55.859 54.840 -0.212 0.000 0.807 44 L CB -0.390 41.607 42.059 -0.103 0.000 0.927 44 L HN 0.221 nan 8.230 nan 0.000 0.447 45 E N -0.654 119.424 120.200 -0.204 0.000 2.435 45 E HA -0.071 4.280 4.350 0.001 0.000 0.195 45 E C 1.939 178.388 176.600 -0.251 0.000 1.029 45 E CA 0.247 56.538 56.400 -0.181 0.000 0.865 45 E CB 0.406 30.041 29.700 -0.109 0.000 0.833 45 E HN 0.288 nan 8.360 nan 0.000 0.510 46 V N 0.833 120.497 119.914 -0.418 0.000 2.398 46 V HA -0.028 4.093 4.120 0.001 0.000 0.236 46 V C 0.773 176.507 176.094 -0.601 0.000 1.054 46 V CA 0.677 62.651 62.300 -0.543 0.000 1.060 46 V CB -0.080 31.274 31.823 -0.782 0.000 0.707 46 V HN 0.148 nan 8.190 nan 0.000 0.480 47 N N 1.144 119.287 118.700 -0.928 0.000 2.564 47 N HA 0.278 5.018 4.740 0.001 0.000 0.248 47 N C -1.843 173.346 175.510 -0.534 0.000 0.986 47 N CA -2.328 50.322 53.050 -0.666 0.000 0.921 47 N CB 1.885 39.988 38.487 -0.639 0.000 1.136 47 N HN 0.004 nan 8.380 nan 0.000 0.509 48 P HA -0.129 nan 4.420 nan 0.000 0.219 48 P C 0.757 177.901 177.300 -0.260 0.000 1.146 48 P CA 0.861 63.806 63.100 -0.258 0.000 0.808 48 P CB 0.203 31.791 31.700 -0.187 0.000 0.779 49 A N -0.295 122.300 122.820 -0.376 0.000 2.121 49 A HA 0.232 4.553 4.320 0.001 0.000 0.218 49 A C 1.949 179.264 177.584 -0.447 0.000 1.154 49 A CA 1.309 53.052 52.037 -0.490 0.000 0.679 49 A CB -1.542 16.903 19.000 -0.925 0.000 0.795 49 A HN 0.288 nan 8.150 nan 0.000 0.458 50 G N -2.223 106.385 108.800 -0.320 0.000 2.168 50 G HA2 -0.329 3.631 3.960 0.001 0.000 0.263 50 G HA3 -0.329 3.631 3.960 0.001 0.000 0.263 50 G C 0.083 175.086 174.900 0.172 0.000 0.977 50 G CA 0.794 45.888 45.100 -0.011 0.000 0.659 50 G HN 1.292 nan 8.290 nan 0.000 0.533 51 Y N -0.520 119.909 120.300 0.214 0.000 2.534 51 Y HA 0.796 5.346 4.550 0.001 0.000 0.329 51 Y C 0.460 176.507 175.900 0.246 0.000 1.154 51 Y CA -2.088 56.118 58.100 0.177 0.000 1.192 51 Y CB 0.793 39.316 38.460 0.104 0.000 1.275 51 Y HN 0.707 nan 8.280 nan 0.000 0.491 52 V N -0.908 119.243 119.914 0.395 0.000 2.834 52 V HA 0.779 4.899 4.120 0.001 0.000 0.313 52 V C -2.602 173.664 176.094 0.287 0.000 1.060 52 V CA -2.403 60.082 62.300 0.308 0.000 0.989 52 V CB 1.053 32.957 31.823 0.136 0.000 1.041 52 V HN 0.823 nan 8.190 nan 0.000 0.459 53 P HA 0.474 nan 4.420 nan 0.000 0.280 53 P C -1.116 176.360 177.300 0.294 0.000 1.272 53 P CA -0.539 62.712 63.100 0.253 0.000 0.819 53 P CB 1.482 33.283 31.700 0.167 0.000 1.122 54 C N 2.005 121.508 119.300 0.338 0.000 2.535 54 C HA 0.622 5.082 4.460 0.001 0.000 0.319 54 C C -1.000 174.183 174.990 0.323 0.000 1.171 54 C CA -0.619 58.572 59.018 0.287 0.000 1.394 54 C CB 0.058 27.939 27.740 0.235 0.000 1.990 54 C HN 0.558 nan 8.230 nan 0.000 0.466 55 L N 5.161 126.483 121.223 0.166 0.000 2.282 55 L HA 0.549 4.889 4.340 0.001 0.000 0.288 55 L C -0.067 176.861 176.870 0.096 0.000 1.033 55 L CA 0.544 55.449 54.840 0.109 0.000 0.807 55 L CB 1.257 43.316 42.059 -0.001 0.000 1.209 55 L HN 0.830 nan 8.230 nan 0.000 0.423 56 Q N 4.652 124.544 119.800 0.153 0.000 2.293 56 Q HA 0.494 4.835 4.340 0.001 0.000 0.261 56 Q C -1.274 174.751 176.000 0.042 0.000 0.960 56 Q CA -0.706 55.169 55.803 0.120 0.000 0.882 56 Q CB 1.297 30.191 28.738 0.260 0.000 1.275 56 Q HN 0.705 nan 8.270 nan 0.000 0.445 57 L N 2.987 124.206 121.223 -0.008 0.000 2.456 57 L HA 0.129 4.470 4.340 0.001 0.000 0.257 57 L C 0.741 177.629 176.870 0.031 0.000 1.162 57 L CA -0.483 54.355 54.840 -0.004 0.000 0.808 57 L CB 0.482 42.516 42.059 -0.042 0.000 1.136 57 L HN 0.784 nan 8.230 nan 0.000 0.466 58 D N 0.430 120.858 120.400 0.046 0.000 2.172 58 D HA -0.247 4.394 4.640 0.001 0.000 0.196 58 D C 1.186 177.506 176.300 0.033 0.000 0.999 58 D CA 1.804 55.830 54.000 0.043 0.000 0.856 58 D CB -0.214 40.616 40.800 0.049 0.000 0.934 58 D HN 0.728 nan 8.370 nan 0.000 0.453 59 D N -1.777 118.641 120.400 0.029 0.000 2.340 59 D HA 0.167 4.808 4.640 0.001 0.000 0.220 59 D C 1.614 177.923 176.300 0.016 0.000 1.039 59 D CA 0.681 54.694 54.000 0.022 0.000 0.866 59 D CB 0.190 41.003 40.800 0.021 0.000 0.913 59 D HN 0.278 nan 8.370 nan 0.000 0.523 60 G N -0.217 108.593 108.800 0.017 0.000 2.238 60 G HA2 -0.282 3.678 3.960 0.001 0.000 0.217 60 G HA3 -0.282 3.678 3.960 0.001 0.000 0.217 60 G C 0.363 175.263 174.900 0.000 0.000 0.996 60 G CA -0.306 44.803 45.100 0.016 0.000 0.632 60 G HN 0.387 nan 8.290 nan 0.000 0.503 61 R N 1.669 122.160 120.500 -0.015 0.000 2.679 61 R HA 0.509 4.850 4.340 0.001 0.000 0.268 61 R C 0.836 177.105 176.300 -0.052 0.000 1.044 61 R CA 1.182 57.259 56.100 -0.038 0.000 1.105 61 R CB 0.531 30.802 30.300 -0.050 0.000 0.989 61 R HN 0.453 nan 8.270 nan 0.000 0.447 62 T N -0.400 114.117 114.554 -0.061 0.000 2.924 62 T HA 0.643 4.993 4.350 0.001 0.000 0.291 62 T C -0.978 173.673 174.700 -0.082 0.000 1.045 62 T CA -0.944 61.120 62.100 -0.060 0.000 1.015 62 T CB 1.386 70.222 68.868 -0.053 0.000 1.103 62 T HN 0.103 nan 8.240 nan 0.000 0.496 63 L N 2.228 123.406 121.223 -0.074 0.000 2.408 63 L HA 0.755 5.096 4.340 0.001 0.000 0.268 63 L C 0.395 177.263 176.870 -0.004 0.000 0.986 63 L CA -0.119 54.683 54.840 -0.062 0.000 0.820 63 L CB 2.165 44.152 42.059 -0.120 0.000 1.303 63 L HN 1.238 nan 8.230 nan 0.000 0.411 64 T N -0.305 114.261 114.554 0.020 0.000 2.841 64 T HA 0.796 5.146 4.350 0.001 0.000 0.276 64 T C -1.112 173.644 174.700 0.093 0.000 1.003 64 T CA -0.781 61.369 62.100 0.083 0.000 0.995 64 T CB 1.629 70.558 68.868 0.102 0.000 1.260 64 T HN 0.479 nan 8.240 nan 0.000 0.581 65 E N -0.730 119.556 120.200 0.143 0.000 7.473 65 E HA -0.139 4.211 4.350 0.001 0.000 0.374 65 E C 0.968 177.579 176.600 0.019 0.000 0.644 65 E CA 0.667 57.116 56.400 0.082 0.000 1.131 65 E CB -1.402 28.342 29.700 0.073 0.000 0.938 65 E HN 1.108 nan 8.360 nan 0.000 0.266 66 G N 4.024 112.797 108.800 -0.044 0.000 2.599 66 G HA2 -0.235 3.725 3.960 0.001 0.000 0.219 66 G HA3 -0.235 3.725 3.960 0.001 0.000 0.219 66 G C -0.759 174.041 174.900 -0.165 0.000 1.193 66 G CA 1.386 46.378 45.100 -0.179 0.000 0.778 66 G HN 0.429 nan 8.290 nan 0.000 0.589 67 P HA -0.076 nan 4.420 nan 0.000 0.217 67 P C 2.084 179.396 177.300 0.020 0.000 1.148 67 P CA 2.045 65.141 63.100 -0.006 0.000 0.828 67 P CB -0.126 31.624 31.700 0.083 0.000 0.783 68 A N -1.040 121.795 122.820 0.025 0.000 1.872 68 A HA -0.118 4.202 4.320 0.001 0.000 0.214 68 A C 2.173 179.791 177.584 0.056 0.000 1.187 68 A CA 1.152 53.215 52.037 0.044 0.000 0.614 68 A CB -1.428 17.597 19.000 0.042 0.000 0.826 68 A HN 0.077 nan 8.150 nan 0.000 0.442 69 I N 0.530 121.119 120.570 0.032 0.000 2.179 69 I HA -0.238 3.932 4.170 0.001 0.000 0.242 69 I C 2.540 178.695 176.117 0.063 0.000 1.088 69 I CA 1.726 63.052 61.300 0.044 0.000 1.357 69 I CB -0.398 37.611 38.000 0.015 0.000 1.051 69 I HN 0.337 nan 8.210 nan 0.000 0.409 70 V N -1.483 118.434 119.914 0.006 0.000 2.515 70 V HA -0.255 3.865 4.120 0.001 0.000 0.250 70 V C 2.142 178.242 176.094 0.011 0.000 1.058 70 V CA 1.428 63.723 62.300 -0.008 0.000 1.064 70 V CB -1.005 30.791 31.823 -0.045 0.000 0.675 70 V HN 0.458 nan 8.190 nan 0.000 0.461 71 Q N -0.713 119.105 119.800 0.030 0.000 2.046 71 Q HA -0.154 4.187 4.340 0.001 0.000 0.200 71 Q C 2.169 178.190 176.000 0.034 0.000 0.975 71 Q CA 2.097 57.914 55.803 0.023 0.000 0.836 71 Q CB -0.422 28.333 28.738 0.029 0.000 0.896 71 Q HN 0.815 nan 8.270 nan 0.000 0.428 72 Y N 0.951 121.236 120.300 -0.025 0.000 2.114 72 Y HA -0.315 4.235 4.550 0.001 0.000 0.282 72 Y C 2.079 177.960 175.900 -0.032 0.000 1.165 72 Y CA 1.564 59.650 58.100 -0.023 0.000 1.148 72 Y CB -0.287 38.164 38.460 -0.014 0.000 0.972 72 Y HN -0.139 nan 8.280 nan 0.000 0.504 73 V N 0.462 120.411 119.914 0.058 0.000 2.255 73 V HA -0.371 3.749 4.120 0.001 0.000 0.247 73 V C 2.704 178.727 176.094 -0.119 0.000 1.051 73 V CA 1.959 64.238 62.300 -0.035 0.000 1.018 73 V CB -1.671 30.148 31.823 -0.006 0.000 0.641 73 V HN 0.600 nan 8.190 nan 0.000 0.445 74 A N -0.075 122.690 122.820 -0.091 0.000 1.908 74 A HA -0.279 4.041 4.320 0.001 0.000 0.218 74 A C 1.904 179.413 177.584 -0.125 0.000 1.181 74 A CA 2.201 54.180 52.037 -0.095 0.000 0.627 74 A CB -0.669 18.289 19.000 -0.071 0.000 0.818 74 A HN 0.563 nan 8.150 nan 0.000 0.445 75 D N -0.686 119.616 120.400 -0.164 0.000 2.371 75 D HA -0.048 4.593 4.640 0.001 0.000 0.221 75 D C 1.847 178.014 176.300 -0.221 0.000 0.986 75 D CA 0.543 54.437 54.000 -0.176 0.000 0.899 75 D CB -0.085 40.612 40.800 -0.171 0.000 0.902 75 D HN 0.379 nan 8.370 nan 0.000 0.530 76 Q N -0.242 119.391 119.800 -0.277 0.000 2.187 76 Q HA 0.043 4.384 4.340 0.001 0.000 0.199 76 Q C 0.585 176.503 176.000 -0.136 0.000 0.957 76 Q CA 0.516 56.172 55.803 -0.245 0.000 0.857 76 Q CB 0.549 29.127 28.738 -0.267 0.000 0.929 76 Q HN 0.125 nan 8.270 nan 0.000 0.453 77 V N 2.131 121.976 119.914 -0.115 0.000 2.320 77 V HA 0.147 4.268 4.120 0.001 0.000 0.257 77 V C -1.916 174.134 176.094 -0.073 0.000 0.996 77 V CA -0.943 61.310 62.300 -0.079 0.000 0.928 77 V CB 1.192 32.977 31.823 -0.062 0.000 1.169 77 V HN -0.001 nan 8.190 nan 0.000 0.475 78 P HA -0.153 nan 4.420 nan 0.000 0.216 78 P C 1.855 179.124 177.300 -0.052 0.000 1.153 78 P CA 1.776 64.840 63.100 -0.061 0.000 0.858 78 P CB 0.228 31.896 31.700 -0.053 0.000 0.789 79 G N -0.099 108.673 108.800 -0.046 0.000 2.479 79 G HA2 -0.233 3.727 3.960 0.001 0.000 0.220 79 G HA3 -0.233 3.727 3.960 0.001 0.000 0.220 79 G C 1.497 176.370 174.900 -0.045 0.000 1.115 79 G CA 0.603 45.680 45.100 -0.040 0.000 0.757 79 G HN 0.223 nan 8.290 nan 0.000 0.560 80 K N -0.056 120.312 120.400 -0.053 0.000 2.366 80 K HA 0.038 4.359 4.320 0.001 0.000 0.198 80 K C 0.995 177.552 176.600 -0.071 0.000 1.044 80 K CA 0.132 56.383 56.287 -0.061 0.000 0.973 80 K CB 0.038 32.499 32.500 -0.064 0.000 0.767 80 K HN 0.456 nan 8.250 nan 0.000 0.475 81 Q N 0.062 119.823 119.800 -0.066 0.000 2.451 81 Q HA -0.175 4.165 4.340 0.001 0.000 0.305 81 Q C 0.327 176.276 176.000 -0.086 0.000 1.345 81 Q CA 0.098 55.860 55.803 -0.068 0.000 0.854 81 Q CB -1.807 26.895 28.738 -0.061 0.000 1.162 81 Q HN 0.259 nan 8.270 nan 0.000 0.440 82 L N -1.360 119.812 121.223 -0.085 0.000 2.567 82 L HA 0.371 4.711 4.340 0.001 0.000 0.225 82 L C 0.737 177.562 176.870 -0.076 0.000 1.119 82 L CA 0.559 55.344 54.840 -0.091 0.000 0.871 82 L CB 0.423 42.430 42.059 -0.087 0.000 1.036 82 L HN 0.366 nan 8.230 nan 0.000 0.459 83 A N -0.689 122.090 122.820 -0.069 0.000 2.574 83 A HA 0.686 5.006 4.320 0.001 0.000 0.297 83 A C -2.665 174.883 177.584 -0.060 0.000 1.062 83 A CA -1.095 50.906 52.037 -0.061 0.000 0.686 83 A CB 0.796 19.761 19.000 -0.058 0.000 1.285 83 A HN -0.192 nan 8.150 nan 0.000 0.403 84 P HA 0.356 nan 4.420 nan 0.000 0.268 84 P C 0.168 177.429 177.300 -0.064 0.000 1.208 84 P CA 0.243 63.314 63.100 -0.048 0.000 0.777 84 P CB 0.550 32.225 31.700 -0.041 0.000 0.875 85 A N 2.861 125.652 122.820 -0.049 0.000 2.540 85 A HA 0.011 4.331 4.320 0.001 0.000 0.239 85 A C 0.605 178.141 177.584 -0.080 0.000 1.061 85 A CA 0.015 52.021 52.037 -0.052 0.000 0.758 85 A CB -0.518 18.466 19.000 -0.028 0.000 0.991 85 A HN 0.526 nan 8.150 nan 0.000 0.502 86 N N 0.537 119.184 118.700 -0.087 0.000 2.441 86 N HA 0.257 4.998 4.740 0.001 0.000 0.251 86 N C 1.414 176.867 175.510 -0.094 0.000 1.242 86 N CA 1.626 54.602 53.050 -0.123 0.000 0.898 86 N CB 0.806 39.244 38.487 -0.082 0.000 1.100 86 N HN 1.250 nan 8.380 nan 0.000 0.443 87 G N 0.077 108.796 108.800 -0.135 0.000 2.234 87 G HA2 -0.318 3.643 3.960 0.001 0.000 0.260 87 G HA3 -0.318 3.643 3.960 0.001 0.000 0.260 87 G C 0.260 175.198 174.900 0.063 0.000 0.987 87 G CA 0.762 45.868 45.100 0.011 0.000 0.625 87 G HN 0.883 nan 8.290 nan 0.000 0.532 88 S N -0.311 115.383 115.700 -0.009 0.000 2.580 88 S HA 0.593 5.063 4.470 0.001 0.000 0.274 88 S C 1.006 175.680 174.600 0.123 0.000 1.329 88 S CA 0.326 58.572 58.200 0.076 0.000 1.036 88 S CB 1.421 64.650 63.200 0.047 0.000 0.919 88 S HN 1.001 nan 8.310 nan 0.000 0.515 89 F N 2.018 122.063 119.950 0.157 0.000 2.161 89 F HA -0.057 4.470 4.527 0.000 0.000 0.300 89 F C 2.201 178.136 175.800 0.225 0.000 1.089 89 F CA 1.793 59.959 58.000 0.275 0.000 1.282 89 F CB -0.276 38.831 39.000 0.177 0.000 1.010 89 F HN 0.662 nan 8.300 nan 0.000 0.485 90 E N 0.204 120.473 120.200 0.116 0.000 2.265 90 E HA -0.217 4.134 4.350 0.001 0.000 0.196 90 E C 2.179 178.743 176.600 -0.059 0.000 0.996 90 E CA 0.623 57.060 56.400 0.061 0.000 0.832 90 E CB -0.350 29.433 29.700 0.138 0.000 0.756 90 E HN 0.288 nan 8.360 nan 0.000 0.491 91 R N 0.220 120.616 120.500 -0.173 0.000 2.092 91 R HA -0.112 4.229 4.340 0.001 0.000 0.231 91 R C 1.889 177.995 176.300 -0.323 0.000 1.119 91 R CA 1.249 57.189 56.100 -0.266 0.000 0.970 91 R CB -0.754 29.329 30.300 -0.363 0.000 0.864 91 R HN 0.248 nan 8.270 nan 0.000 0.440 92 Y N -1.238 118.960 120.300 -0.169 0.000 2.224 92 Y HA -0.191 4.360 4.550 0.001 0.000 0.289 92 Y C 2.468 178.265 175.900 -0.171 0.000 1.146 92 Y CA 1.846 59.826 58.100 -0.200 0.000 1.182 92 Y CB -0.516 37.764 38.460 -0.299 0.000 0.983 92 Y HN 0.350 nan 8.280 nan 0.000 0.524 93 H N -0.271 118.650 119.070 -0.249 0.000 2.389 93 H HA -0.179 4.377 4.556 0.001 0.000 0.299 93 H C 2.193 177.554 175.328 0.054 0.000 1.081 93 H CA 1.032 56.995 56.048 -0.142 0.000 1.345 93 H CB -0.047 29.643 29.762 -0.120 0.000 1.393 93 H HN 0.334 nan 8.280 nan 0.000 0.520 94 L N 1.202 122.464 121.223 0.065 0.000 1.989 94 L HA -0.236 4.104 4.340 0.001 0.000 0.211 94 L C 2.362 179.301 176.870 0.115 0.000 1.071 94 L CA 1.747 56.628 54.840 0.068 0.000 0.749 94 L CB -0.427 41.634 42.059 0.003 0.000 0.890 94 L HN 0.348 nan 8.230 nan 0.000 0.431 95 Q N -0.995 118.846 119.800 0.068 0.000 2.124 95 Q HA -0.282 4.058 4.340 0.001 0.000 0.202 95 Q C 2.213 178.274 176.000 0.102 0.000 0.977 95 Q CA 1.797 57.653 55.803 0.088 0.000 0.850 95 Q CB -0.355 28.426 28.738 0.072 0.000 0.901 95 Q HN 0.687 nan 8.270 nan 0.000 0.429 96 Q N 0.237 120.076 119.800 0.065 0.000 2.030 96 Q HA -0.223 4.117 4.340 0.001 0.000 0.204 96 Q C 1.592 177.574 176.000 -0.030 0.000 0.986 96 Q CA 1.713 57.503 55.803 -0.022 0.000 0.843 96 Q CB -0.209 28.463 28.738 -0.109 0.000 0.904 96 Q HN 0.499 nan 8.270 nan 0.000 0.420 97 W N 0.688 122.031 121.300 0.072 0.000 2.363 97 W HA -0.106 4.554 4.660 0.000 0.000 0.296 97 W C 2.184 178.788 176.519 0.141 0.000 1.212 97 W CA 0.537 57.916 57.345 0.057 0.000 1.260 97 W CB -0.115 29.309 29.460 -0.059 0.000 1.131 97 W HN 0.196 nan 8.180 nan 0.000 0.530 98 L N -0.147 121.289 121.223 0.355 0.000 2.017 98 L HA -0.262 4.078 4.340 0.001 0.000 0.208 98 L C 2.139 179.206 176.870 0.328 0.000 1.073 98 L CA 1.644 56.697 54.840 0.356 0.000 0.745 98 L CB -0.961 41.258 42.059 0.266 0.000 0.894 98 L HN 0.041 nan 8.230 nan 0.000 0.432 99 N N -0.283 118.557 118.700 0.232 0.000 2.188 99 N HA -0.221 4.519 4.740 0.001 0.000 0.184 99 N C 1.715 177.327 175.510 0.169 0.000 1.018 99 N CA 0.942 54.097 53.050 0.175 0.000 0.858 99 N CB -0.121 38.434 38.487 0.114 0.000 0.989 99 N HN 0.219 nan 8.380 nan 0.000 0.426 100 F N 0.768 120.742 119.950 0.039 0.000 2.102 100 F HA -0.050 4.477 4.527 0.001 0.000 0.298 100 F C 1.823 177.656 175.800 0.055 0.000 1.105 100 F CA 1.267 59.276 58.000 0.015 0.000 1.239 100 F CB -0.209 38.751 39.000 -0.068 0.000 0.991 100 F HN 0.030 nan 8.300 nan 0.000 0.474 101 I N -0.357 120.387 120.570 0.289 0.000 2.163 101 I HA -0.359 3.812 4.170 0.001 0.000 0.243 101 I C 2.776 178.812 176.117 -0.136 0.000 1.085 101 I CA 1.681 62.962 61.300 -0.032 0.000 1.347 101 I CB -0.854 36.956 38.000 -0.316 0.000 1.044 101 I HN 0.288 nan 8.210 nan 0.000 0.408 102 S N 0.402 116.137 115.700 0.058 0.000 2.348 102 S HA -0.198 4.273 4.470 0.001 0.000 0.221 102 S C 2.214 176.849 174.600 0.058 0.000 1.033 102 S CA 2.077 60.396 58.200 0.198 0.000 1.010 102 S CB -0.410 62.976 63.200 0.310 0.000 0.891 102 S HN 0.571 nan 8.310 nan 0.000 0.442 103 S N 0.146 115.844 115.700 -0.004 0.000 2.458 103 S HA 0.193 4.664 4.470 0.001 0.000 0.223 103 S C 1.546 176.077 174.600 -0.115 0.000 1.019 103 S CA 0.299 58.471 58.200 -0.047 0.000 0.937 103 S CB -0.257 62.921 63.200 -0.037 0.000 0.788 103 S HN 0.537 nan 8.310 nan 0.000 0.511 104 E N 0.816 120.850 120.200 -0.276 0.000 2.389 104 E HA 0.352 4.703 4.350 0.001 0.000 0.199 104 E C 1.642 178.073 176.600 -0.281 0.000 0.978 104 E CA 0.213 56.358 56.400 -0.424 0.000 0.912 104 E CB 0.116 29.200 29.700 -1.027 0.000 0.907 104 E HN 0.501 nan 8.360 nan 0.000 0.494 105 L N -0.845 120.286 121.223 -0.153 0.000 2.783 105 L HA 0.162 4.502 4.340 0.001 0.000 0.174 105 L C 2.486 179.570 176.870 0.357 0.000 1.235 105 L CA 0.084 54.976 54.840 0.086 0.000 0.862 105 L CB -0.843 41.243 42.059 0.045 0.000 1.249 105 L HN 0.086 nan 8.230 nan 0.000 0.518 106 H N 1.276 120.426 119.070 0.133 0.000 2.266 106 H HA -0.259 4.298 4.556 0.001 0.000 0.286 106 H C 1.799 177.344 175.328 0.362 0.000 1.102 106 H CA 1.963 58.188 56.048 0.295 0.000 1.182 106 H CB 0.328 30.206 29.762 0.194 0.000 1.345 106 H HN 0.012 nan 8.280 nan 0.000 0.485 107 K N 0.335 120.922 120.400 0.313 0.000 2.360 107 K HA -0.030 4.290 4.320 0.001 0.000 0.201 107 K C 2.295 179.024 176.600 0.214 0.000 1.046 107 K CA 0.873 57.269 56.287 0.181 0.000 0.945 107 K CB -0.130 32.399 32.500 0.049 0.000 0.750 107 K HN 0.243 nan 8.250 nan 0.000 0.464 108 S N 0.098 115.933 115.700 0.225 0.000 2.425 108 S HA 0.089 4.559 4.470 0.001 0.000 0.225 108 S C 1.598 176.260 174.600 0.104 0.000 1.024 108 S CA 0.235 58.514 58.200 0.132 0.000 0.951 108 S CB -0.184 63.039 63.200 0.039 0.000 0.796 108 S HN 0.216 nan 8.310 nan 0.000 0.498 109 F N 2.202 122.246 119.950 0.156 0.000 2.269 109 F HA -0.107 4.421 4.527 0.001 0.000 0.301 109 F C 2.634 178.480 175.800 0.076 0.000 1.082 109 F CA 0.780 58.846 58.000 0.111 0.000 1.360 109 F CB -0.431 38.811 39.000 0.403 0.000 1.041 109 F HN 0.110 nan 8.300 nan 0.000 0.512 110 S N 0.406 116.329 115.700 0.373 0.000 2.359 110 S HA -0.170 4.300 4.470 0.001 0.000 0.223 110 S C -0.471 174.185 174.600 0.093 0.000 1.039 110 S CA 1.761 60.132 58.200 0.285 0.000 1.042 110 S CB -1.391 61.942 63.200 0.222 0.000 0.915 110 S HN 0.231 nan 8.310 nan 0.000 0.439 111 P HA 0.105 nan 4.420 nan 0.000 0.233 111 P C 0.982 178.052 177.300 -0.383 0.000 1.167 111 P CA 0.584 63.455 63.100 -0.383 0.000 0.770 111 P CB -0.136 31.160 31.700 -0.673 0.000 0.837 112 L N -2.567 118.483 121.223 -0.288 0.000 2.240 112 L HA -0.015 4.325 4.340 0.001 0.000 0.211 112 L C 1.980 178.653 176.870 -0.327 0.000 1.106 112 L CA 1.116 55.748 54.840 -0.346 0.000 0.793 112 L CB -0.741 41.061 42.059 -0.429 0.000 0.927 112 L HN -0.067 nan 8.230 nan 0.000 0.446 113 F N -0.419 119.459 119.950 -0.121 0.000 2.456 113 F HA -0.031 4.496 4.527 0.001 0.000 0.298 113 F C 1.315 177.037 175.800 -0.130 0.000 1.104 113 F CA -0.024 57.904 58.000 -0.119 0.000 1.435 113 F CB -0.081 38.821 39.000 -0.163 0.000 1.078 113 F HN 0.086 nan 8.300 nan 0.000 0.546 114 N N 1.980 120.669 118.700 -0.018 0.000 2.411 114 N HA 0.079 4.819 4.740 0.001 0.000 0.259 114 N C -1.587 173.860 175.510 -0.106 0.000 1.103 114 N CA -2.194 50.806 53.050 -0.083 0.000 0.954 114 N CB 0.927 39.306 38.487 -0.180 0.000 1.085 114 N HN -0.122 nan 8.380 nan 0.000 0.485 115 P HA -0.077 nan 4.420 nan 0.000 0.221 115 P C 0.668 177.940 177.300 -0.046 0.000 1.150 115 P CA 0.732 63.806 63.100 -0.043 0.000 0.800 115 P CB 0.248 31.939 31.700 -0.016 0.000 0.787 116 A N 0.860 123.652 122.820 -0.047 0.000 1.898 116 A HA -0.043 4.277 4.320 0.001 0.000 0.216 116 A C 1.396 178.968 177.584 -0.019 0.000 1.181 116 A CA 1.007 53.034 52.037 -0.016 0.000 0.620 116 A CB -1.496 17.511 19.000 0.010 0.000 0.819 116 A HN 0.396 nan 8.150 nan 0.000 0.442 117 S N 1.315 116.936 115.700 -0.131 0.000 2.552 117 S HA 0.305 4.776 4.470 0.001 0.000 0.289 117 S C 0.497 175.072 174.600 -0.042 0.000 1.304 117 S CA -0.072 58.014 58.200 -0.189 0.000 1.063 117 S CB 0.153 62.829 63.200 -0.873 0.000 0.848 117 S HN 0.944 nan 8.310 nan 0.000 0.499 118 S N 1.548 117.335 115.700 0.145 0.000 2.589 118 S HA 0.142 4.613 4.470 0.001 0.000 0.265 118 S C 0.318 174.967 174.600 0.082 0.000 1.342 118 S CA -0.406 57.867 58.200 0.122 0.000 1.005 118 S CB 0.293 63.595 63.200 0.171 0.000 0.909 118 S HN 0.696 nan 8.310 nan 0.000 0.555 119 D N 0.293 120.725 120.400 0.055 0.000 2.264 119 D HA -0.038 4.602 4.640 0.001 0.000 0.208 119 D C 1.746 178.086 176.300 0.066 0.000 0.966 119 D CA 1.055 55.076 54.000 0.035 0.000 0.864 119 D CB -0.182 40.630 40.800 0.020 0.000 0.933 119 D HN 0.837 nan 8.370 nan 0.000 0.499 120 E N -0.744 119.516 120.200 0.100 0.000 2.072 120 E HA -0.152 4.199 4.350 0.001 0.000 0.190 120 E C 1.780 178.486 176.600 0.177 0.000 0.982 120 E CA 0.535 56.999 56.400 0.106 0.000 0.803 120 E CB -0.026 29.725 29.700 0.085 0.000 0.755 120 E HN 0.249 nan 8.360 nan 0.000 0.453 121 W N 2.210 123.504 121.300 -0.009 0.000 2.353 121 W HA -0.140 4.520 4.660 0.001 0.000 0.319 121 W C 1.724 178.231 176.519 -0.019 0.000 1.207 121 W CA 1.462 58.801 57.345 -0.011 0.000 1.291 121 W CB -0.584 28.873 29.460 -0.006 0.000 1.159 121 W HN -0.069 nan 8.180 nan 0.000 0.478 122 K N -0.133 120.337 120.400 0.117 0.000 2.113 122 K HA -0.237 4.083 4.320 0.001 0.000 0.208 122 K C 1.638 178.246 176.600 0.013 0.000 1.047 122 K CA 1.821 58.081 56.287 -0.046 0.000 0.928 122 K CB -0.456 31.975 32.500 -0.114 0.000 0.716 122 K HN 0.129 nan 8.250 nan 0.000 0.446 123 N N 0.592 119.320 118.700 0.048 0.000 2.270 123 N HA -0.075 4.665 4.740 0.001 0.000 0.181 123 N C 1.588 177.126 175.510 0.048 0.000 1.016 123 N CA 1.113 54.184 53.050 0.034 0.000 0.870 123 N CB -0.219 38.288 38.487 0.033 0.000 0.979 123 N HN 0.185 nan 8.380 nan 0.000 0.431 124 A N 0.316 123.187 122.820 0.085 0.000 1.898 124 A HA -0.051 4.270 4.320 0.001 0.000 0.216 124 A C 2.370 179.999 177.584 0.074 0.000 1.181 124 A CA 1.172 53.256 52.037 0.078 0.000 0.620 124 A CB -0.670 18.383 19.000 0.089 0.000 0.819 124 A HN 0.095 nan 8.150 nan 0.000 0.442 125 V N -0.183 119.793 119.914 0.105 0.000 2.427 125 V HA -0.214 3.906 4.120 0.001 0.000 0.248 125 V C 2.580 178.665 176.094 -0.015 0.000 1.051 125 V CA 2.050 64.389 62.300 0.064 0.000 1.048 125 V CB -0.788 31.091 31.823 0.093 0.000 0.666 125 V HN 0.505 nan 8.190 nan 0.000 0.456 126 R N -0.381 120.101 120.500 -0.030 0.000 2.096 126 R HA -0.214 4.126 4.340 0.001 0.000 0.235 126 R C 2.421 178.718 176.300 -0.006 0.000 1.127 126 R CA 1.732 57.802 56.100 -0.051 0.000 0.968 126 R CB -0.253 30.021 30.300 -0.044 0.000 0.861 126 R HN 0.596 nan 8.270 nan 0.000 0.440 127 Q N 0.025 119.835 119.800 0.017 0.000 2.049 127 Q HA -0.105 4.235 4.340 0.001 0.000 0.198 127 Q C 1.830 177.852 176.000 0.037 0.000 0.971 127 Q CA 1.714 57.539 55.803 0.037 0.000 0.833 127 Q CB 0.170 28.930 28.738 0.036 0.000 0.896 127 Q HN 0.213 nan 8.270 nan 0.000 0.434 128 S N 1.033 116.746 115.700 0.022 0.000 2.368 128 S HA -0.141 4.330 4.470 0.001 0.000 0.225 128 S C 1.890 176.490 174.600 -0.001 0.000 1.030 128 S CA 0.941 59.150 58.200 0.015 0.000 0.999 128 S CB -0.289 62.917 63.200 0.010 0.000 0.844 128 S HN 0.369 nan 8.310 nan 0.000 0.459 129 L N 1.633 122.838 121.223 -0.030 0.000 2.046 129 L HA -0.167 4.173 4.340 0.001 0.000 0.208 129 L C 2.200 179.044 176.870 -0.042 0.000 1.077 129 L CA 1.107 55.906 54.840 -0.069 0.000 0.747 129 L CB -0.573 41.388 42.059 -0.164 0.000 0.896 129 L HN 0.285 nan 8.230 nan 0.000 0.432 130 N N -0.674 118.048 118.700 0.036 0.000 2.104 130 N HA -0.165 4.575 4.740 0.001 0.000 0.190 130 N C 1.735 177.328 175.510 0.137 0.000 1.024 130 N CA 1.891 55.039 53.050 0.164 0.000 0.853 130 N CB -0.530 38.108 38.487 0.253 0.000 1.008 130 N HN 0.274 nan 8.380 nan 0.000 0.424 131 T N 1.555 116.168 114.554 0.099 0.000 2.708 131 T HA -0.048 4.303 4.350 0.001 0.000 0.266 131 T C 1.877 176.624 174.700 0.079 0.000 1.037 131 T CA 0.928 63.087 62.100 0.098 0.000 1.146 131 T CB 0.060 68.976 68.868 0.080 0.000 0.865 131 T HN 0.203 nan 8.240 nan 0.000 0.435 132 R N 0.824 121.359 120.500 0.059 0.000 2.115 132 R HA 0.150 4.490 4.340 0.001 0.000 0.226 132 R C 2.464 178.816 176.300 0.088 0.000 1.100 132 R CA 0.655 56.840 56.100 0.141 0.000 0.980 132 R CB -0.930 29.404 30.300 0.056 0.000 0.875 132 R HN 0.410 nan 8.270 nan 0.000 0.445 133 L N -0.242 120.892 121.223 -0.147 0.000 2.056 133 L HA -0.073 4.267 4.340 0.001 0.000 0.207 133 L C 2.555 179.052 176.870 -0.622 0.000 1.078 133 L CA 1.461 56.013 54.840 -0.481 0.000 0.749 133 L CB -0.951 40.539 42.059 -0.948 0.000 0.901 133 L HN 0.273 nan 8.230 nan 0.000 0.433 134 G N -0.837 107.734 108.800 -0.381 0.000 2.476 134 G HA2 -0.358 3.603 3.960 0.001 0.000 0.218 134 G HA3 -0.358 3.603 3.960 0.001 0.000 0.218 134 G C 1.490 176.388 174.900 -0.002 0.000 1.164 134 G CA 0.890 45.958 45.100 -0.054 0.000 0.768 134 G HN 0.398 nan 8.290 nan 0.000 0.560 135 Q N -0.103 119.717 119.800 0.033 0.000 2.050 135 Q HA -0.108 4.232 4.340 0.001 0.000 0.202 135 Q C 2.758 178.777 176.000 0.032 0.000 0.980 135 Q CA 1.901 57.742 55.803 0.063 0.000 0.840 135 Q CB -0.165 28.638 28.738 0.109 0.000 0.898 135 Q HN 0.355 nan 8.270 nan 0.000 0.424 136 V N 1.135 121.048 119.914 -0.001 0.000 2.343 136 V HA -0.259 3.861 4.120 0.001 0.000 0.247 136 V C 2.451 178.437 176.094 -0.179 0.000 1.051 136 V CA 1.677 63.914 62.300 -0.105 0.000 1.036 136 V CB -1.330 30.426 31.823 -0.111 0.000 0.654 136 V HN 0.503 nan 8.190 nan 0.000 0.451 137 A N 0.363 123.082 122.820 -0.167 0.000 1.917 137 A HA -0.248 4.072 4.320 0.001 0.000 0.219 137 A C 2.419 180.015 177.584 0.019 0.000 1.182 137 A CA 1.961 53.953 52.037 -0.075 0.000 0.633 137 A CB -0.504 18.480 19.000 -0.027 0.000 0.819 137 A HN 0.498 nan 8.150 nan 0.000 0.448 138 R N -1.112 119.421 120.500 0.055 0.000 2.081 138 R HA -0.172 4.168 4.340 0.001 0.000 0.235 138 R C 2.432 178.831 176.300 0.165 0.000 1.131 138 R CA 1.616 57.788 56.100 0.120 0.000 0.960 138 R CB -0.508 29.873 30.300 0.135 0.000 0.856 138 R HN 0.690 nan 8.270 nan 0.000 0.436 139 Q N 1.371 121.211 119.800 0.067 0.000 2.077 139 Q HA -0.112 4.228 4.340 0.001 0.000 0.206 139 Q C 1.777 177.776 176.000 -0.001 0.000 0.989 139 Q CA 1.555 57.361 55.803 0.005 0.000 0.853 139 Q CB -0.280 28.382 28.738 -0.126 0.000 0.907 139 Q HN 0.341 nan 8.270 nan 0.000 0.418 140 L N 0.429 121.599 121.223 -0.089 0.000 2.650 140 L HA 0.022 4.363 4.340 0.001 0.000 0.235 140 L C 1.552 178.420 176.870 -0.002 0.000 1.149 140 L CA 0.319 55.103 54.840 -0.093 0.000 0.887 140 L CB -0.199 41.740 42.059 -0.198 0.000 1.021 140 L HN 0.276 nan 8.230 nan 0.000 0.441 141 E N -0.945 119.289 120.200 0.057 0.000 2.230 141 E HA -0.124 4.226 4.350 0.001 0.000 0.192 141 E C 1.613 178.203 176.600 -0.016 0.000 0.987 141 E CA 0.519 56.930 56.400 0.018 0.000 0.841 141 E CB 0.122 29.820 29.700 -0.002 0.000 0.783 141 E HN 0.557 nan 8.360 nan 0.000 0.481 142 H N 0.195 119.259 119.070 -0.010 0.000 2.462 142 H HA 0.180 4.737 4.556 0.001 0.000 0.292 142 H C 0.204 175.529 175.328 -0.004 0.000 1.049 142 H CA 1.001 57.052 56.048 0.004 0.000 1.334 142 H CB 0.415 30.191 29.762 0.023 0.000 1.404 142 H HN 0.100 nan 8.280 nan 0.000 0.544 143 A N -0.766 122.108 122.820 0.090 0.000 2.601 143 A HA 0.326 4.647 4.320 0.001 0.000 0.291 143 A C -2.069 175.481 177.584 -0.055 0.000 1.075 143 A CA -1.003 51.051 52.037 0.029 0.000 0.671 143 A CB 0.568 19.606 19.000 0.064 0.000 1.277 143 A HN -0.056 nan 8.150 nan 0.000 0.417 144 P HA 0.049 nan 4.420 nan 0.000 0.229 144 P C -0.250 176.697 177.300 -0.588 0.000 1.160 144 P CA 1.357 64.227 63.100 -0.382 0.000 0.777 144 P CB -0.062 31.322 31.700 -0.527 0.000 0.814 145 Y N -2.530 117.796 120.300 0.043 0.000 2.602 145 Y HA 0.240 4.791 4.550 0.001 0.000 0.342 145 Y C 1.530 177.349 175.900 -0.136 0.000 1.029 145 Y CA -1.364 56.752 58.100 0.028 0.000 1.080 145 Y CB 0.326 38.798 38.460 0.021 0.000 1.284 145 Y HN -0.415 nan 8.280 nan 0.000 0.485 146 L N 0.867 122.021 121.223 -0.114 0.000 2.089 146 L HA -0.184 4.157 4.340 0.001 0.000 0.213 146 L C 1.282 177.927 176.870 -0.375 0.000 1.079 146 L CA 2.016 56.545 54.840 -0.518 0.000 0.758 146 L CB -0.816 40.764 42.059 -0.798 0.000 0.891 146 L HN 0.658 nan 8.230 nan 0.000 0.433 147 L N -2.364 118.755 121.223 -0.175 0.000 2.769 147 L HA 0.423 4.763 4.340 0.001 0.000 0.240 147 L C 0.982 177.869 176.870 0.028 0.000 1.163 147 L CA 0.259 55.038 54.840 -0.102 0.000 0.962 147 L CB -0.023 41.971 42.059 -0.108 0.000 1.258 147 L HN 0.391 nan 8.230 nan 0.000 0.513 148 G N 0.189 109.028 108.800 0.065 0.000 2.253 148 G HA2 -0.198 3.762 3.960 0.001 0.000 0.190 148 G HA3 -0.198 3.762 3.960 0.001 0.000 0.190 148 G C -0.556 174.449 174.900 0.176 0.000 1.274 148 G CA -0.093 45.070 45.100 0.105 0.000 1.275 148 G HN 0.024 nan 8.290 nan 0.000 0.518 149 D N 0.871 121.368 120.400 0.162 0.000 2.350 149 D HA 0.227 4.868 4.640 0.001 0.000 0.213 149 D C 1.058 177.510 176.300 0.252 0.000 1.031 149 D CA 0.994 55.122 54.000 0.213 0.000 0.861 149 D CB 0.723 41.592 40.800 0.116 0.000 0.926 149 D HN 0.459 nan 8.370 nan 0.000 0.520 150 Q N 0.965 120.823 119.800 0.096 0.000 2.316 150 Q HA 0.368 4.709 4.340 0.001 0.000 0.264 150 Q C -0.980 174.766 176.000 -0.424 0.000 0.987 150 Q CA -0.831 54.890 55.803 -0.137 0.000 0.852 150 Q CB 1.727 30.412 28.738 -0.089 0.000 1.287 150 Q HN 0.014 nan 8.270 nan 0.000 0.448 151 L N 3.461 124.170 121.223 -0.857 0.000 2.455 151 L HA 0.384 4.724 4.340 0.001 0.000 0.272 151 L C -0.577 176.076 176.870 -0.362 0.000 1.174 151 L CA 0.690 55.003 54.840 -0.878 0.000 0.869 151 L CB 0.472 42.032 42.059 -0.831 0.000 1.130 151 L HN 0.884 nan 8.230 nan 0.000 0.474 152 S N 2.876 118.444 115.700 -0.221 0.000 2.677 152 S HA 0.416 4.886 4.470 0.001 0.000 0.304 152 S C 1.011 175.576 174.600 -0.059 0.000 1.108 152 S CA -0.298 57.833 58.200 -0.116 0.000 0.944 152 S CB 1.312 64.466 63.200 -0.078 0.000 1.127 152 S HN 0.841 nan 8.310 nan 0.000 0.511 153 V N -1.393 118.502 119.914 -0.031 0.000 2.828 153 V HA 0.045 4.165 4.120 0.001 0.000 0.260 153 V C 2.291 178.435 176.094 0.084 0.000 1.101 153 V CA 1.774 64.080 62.300 0.009 0.000 1.123 153 V CB -1.982 29.840 31.823 -0.002 0.000 0.704 153 V HN 0.983 nan 8.190 nan 0.000 0.493 154 A N 0.658 123.529 122.820 0.085 0.000 1.929 154 A HA -0.134 4.186 4.320 0.001 0.000 0.216 154 A C 2.006 179.676 177.584 0.143 0.000 1.176 154 A CA 1.572 53.695 52.037 0.144 0.000 0.628 154 A CB -0.605 18.458 19.000 0.105 0.000 0.816 154 A HN 0.581 nan 8.150 nan 0.000 0.444 155 D N 0.310 120.790 120.400 0.133 0.000 2.117 155 D HA -0.140 4.500 4.640 0.001 0.000 0.197 155 D C 1.924 178.434 176.300 0.350 0.000 0.987 155 D CA 1.365 55.565 54.000 0.333 0.000 0.829 155 D CB -0.325 40.678 40.800 0.339 0.000 0.961 155 D HN 0.516 nan 8.370 nan 0.000 0.460 156 I N 0.573 121.248 120.570 0.174 0.000 2.118 156 I HA -0.330 3.840 4.170 0.001 0.000 0.241 156 I C 2.536 178.809 176.117 0.260 0.000 1.070 156 I CA 1.122 62.517 61.300 0.158 0.000 1.327 156 I CB -0.390 37.644 38.000 0.057 0.000 1.034 156 I HN -0.003 nan 8.210 nan 0.000 0.405 157 Y N 1.410 121.751 120.300 0.068 0.000 2.128 157 Y HA -0.287 4.264 4.550 0.001 0.000 0.284 157 Y C 2.382 178.265 175.900 -0.028 0.000 1.154 157 Y CA 1.523 59.630 58.100 0.011 0.000 1.149 157 Y CB -0.802 37.679 38.460 0.034 0.000 0.976 157 Y HN 0.091 nan 8.280 nan 0.000 0.505 158 L N -0.223 121.052 121.223 0.087 0.000 2.042 158 L HA -0.227 4.114 4.340 0.001 0.000 0.210 158 L C 2.351 179.276 176.870 0.091 0.000 1.076 158 L CA 1.989 56.809 54.840 -0.034 0.000 0.749 158 L CB -1.429 40.581 42.059 -0.081 0.000 0.893 158 L HN 0.250 nan 8.230 nan 0.000 0.432 159 F N -0.681 119.384 119.950 0.192 0.000 2.095 159 F HA -0.239 4.288 4.527 0.001 0.000 0.298 159 F C 2.192 177.927 175.800 -0.108 0.000 1.104 159 F CA 2.155 60.219 58.000 0.107 0.000 1.232 159 F CB -0.714 38.281 39.000 -0.010 0.000 0.987 159 F HN -0.059 nan 8.300 nan 0.000 0.475 160 V N -0.148 119.617 119.914 -0.249 0.000 2.287 160 V HA -0.328 3.792 4.120 0.001 0.000 0.248 160 V C 2.429 177.889 176.094 -1.058 0.000 1.053 160 V CA 1.840 63.815 62.300 -0.543 0.000 1.027 160 V CB -0.964 30.695 31.823 -0.274 0.000 0.646 160 V HN 0.314 nan 8.190 nan 0.000 0.447 161 V N -0.398 118.884 119.914 -1.054 0.000 2.343 161 V HA -0.232 3.888 4.120 0.001 0.000 0.247 161 V C 2.290 177.754 176.094 -1.049 0.000 1.051 161 V CA 1.833 63.245 62.300 -1.481 0.000 1.036 161 V CB -0.528 30.696 31.823 -0.997 0.000 0.654 161 V HN 0.442 nan 8.190 nan 0.000 0.451 162 L N 0.470 121.362 121.223 -0.552 0.000 2.141 162 L HA -0.073 4.268 4.340 0.001 0.000 0.209 162 L C 2.574 179.327 176.870 -0.194 0.000 1.094 162 L CA 1.542 56.245 54.840 -0.229 0.000 0.763 162 L CB -1.052 40.978 42.059 -0.048 0.000 0.908 162 L HN 0.493 nan 8.230 nan 0.000 0.437 163 G N -1.005 107.549 108.800 -0.410 0.000 2.498 163 G HA2 -0.237 3.723 3.960 0.001 0.000 0.219 163 G HA3 -0.237 3.723 3.960 0.001 0.000 0.219 163 G C 1.010 175.971 174.900 0.102 0.000 1.119 163 G CA -0.025 44.913 45.100 -0.270 0.000 0.766 163 G HN 0.351 nan 8.290 nan 0.000 0.552 164 W N 1.132 122.392 121.300 -0.066 0.000 2.800 164 W HA 0.205 4.866 4.660 0.001 0.000 0.249 164 W C 2.305 179.049 176.519 0.375 0.000 1.294 164 W CA 0.000 57.433 57.345 0.147 0.000 1.402 164 W CB -0.868 28.572 29.460 -0.033 0.000 1.126 164 W HN 0.152 nan 8.180 nan 0.000 0.652 165 S N 0.864 116.871 115.700 0.512 0.000 2.383 165 S HA -0.164 4.306 4.470 0.001 0.000 0.229 165 S C 2.143 176.923 174.600 0.299 0.000 1.030 165 S CA 1.659 60.137 58.200 0.463 0.000 1.002 165 S CB -0.463 62.940 63.200 0.338 0.000 0.829 165 S HN 0.231 nan 8.310 nan 0.000 0.467 166 A N 0.182 123.153 122.820 0.252 0.000 1.972 166 A HA -0.085 4.235 4.320 0.001 0.000 0.219 166 A C 1.710 179.290 177.584 -0.006 0.000 1.169 166 A CA 1.270 53.346 52.037 0.066 0.000 0.635 166 A CB -0.755 18.212 19.000 -0.055 0.000 0.810 166 A HN 0.599 nan 8.150 nan 0.000 0.446 167 Y N -0.718 119.681 120.300 0.164 0.000 2.544 167 Y HA 0.087 4.637 4.550 0.001 0.000 0.286 167 Y C 1.752 177.678 175.900 0.044 0.000 1.141 167 Y CA 1.018 59.209 58.100 0.151 0.000 1.299 167 Y CB 0.329 38.966 38.460 0.295 0.000 1.030 167 Y HN 0.244 nan 8.280 nan 0.000 0.543 168 V N -3.922 116.065 119.914 0.122 0.000 3.253 168 V HA 0.274 4.395 4.120 0.001 0.000 0.320 168 V C 0.618 176.691 176.094 -0.035 0.000 1.442 168 V CA -0.252 62.010 62.300 -0.063 0.000 1.097 168 V CB -0.246 31.419 31.823 -0.263 0.000 1.008 168 V HN 0.499 nan 8.190 nan 0.000 0.463 169 N N 1.048 119.757 118.700 0.016 0.000 2.754 169 N HA -0.165 4.576 4.740 0.001 0.000 0.248 169 N C -0.334 175.189 175.510 0.023 0.000 1.093 169 N CA 0.768 53.824 53.050 0.009 0.000 0.699 169 N CB -0.670 37.809 38.487 -0.013 0.000 1.016 169 N HN 0.699 nan 8.380 nan 0.000 0.552 170 I N 1.138 121.745 120.570 0.062 0.000 2.312 170 I HA 0.115 4.285 4.170 0.001 0.000 0.290 170 I C 0.313 176.515 176.117 0.141 0.000 1.008 170 I CA -0.609 60.753 61.300 0.102 0.000 1.226 170 I CB 1.137 39.206 38.000 0.115 0.000 1.371 170 I HN 0.025 nan 8.210 nan 0.000 0.468 171 D N 6.021 126.493 120.400 0.120 0.000 2.264 171 D HA 0.194 4.834 4.640 0.001 0.000 0.250 171 D C 0.299 176.716 176.300 0.195 0.000 1.113 171 D CA -0.232 53.834 54.000 0.110 0.000 0.871 171 D CB 1.417 42.239 40.800 0.036 0.000 1.167 171 D HN 0.238 nan 8.370 nan 0.000 0.447 172 L N 2.891 124.251 121.223 0.227 0.000 2.592 172 L HA 0.125 4.466 4.340 0.001 0.000 0.227 172 L C 2.023 179.040 176.870 0.245 0.000 1.127 172 L CA 0.550 55.615 54.840 0.374 0.000 0.884 172 L CB -0.766 41.481 42.059 0.314 0.000 1.065 172 L HN 0.384 nan 8.230 nan 0.000 0.457 173 S N 0.703 116.445 115.700 0.070 0.000 2.383 173 S HA -0.097 4.373 4.470 0.001 0.000 0.229 173 S C -0.369 174.158 174.600 -0.122 0.000 1.030 173 S CA 1.043 59.238 58.200 -0.008 0.000 1.002 173 S CB -1.074 62.104 63.200 -0.038 0.000 0.829 173 S HN 0.351 nan 8.310 nan 0.000 0.467 174 P HA -0.062 nan 4.420 nan 0.000 0.223 174 P C -0.264 176.642 177.300 -0.657 0.000 1.144 174 P CA 0.821 63.517 63.100 -0.673 0.000 0.783 174 P CB 0.045 30.991 31.700 -1.258 0.000 0.771 175 W N -1.241 120.078 121.300 0.031 0.000 2.453 175 W HA 0.282 4.942 4.660 0.001 0.000 0.298 175 W C -2.217 174.321 176.519 0.033 0.000 0.983 175 W CA -2.025 55.338 57.345 0.031 0.000 1.600 175 W CB 0.885 30.366 29.460 0.036 0.000 1.430 175 W HN 0.068 nan 8.180 nan 0.000 0.422 176 P HA -0.273 nan 4.420 nan 0.000 0.217 176 P C 1.966 179.341 177.300 0.126 0.000 1.151 176 P CA 2.739 65.908 63.100 0.114 0.000 0.849 176 P CB 0.116 31.855 31.700 0.066 0.000 0.787 177 S N -1.154 114.627 115.700 0.135 0.000 2.402 177 S HA -0.095 4.376 4.470 0.001 0.000 0.229 177 S C 1.923 176.598 174.600 0.125 0.000 1.021 177 S CA 0.971 59.232 58.200 0.101 0.000 0.974 177 S CB -1.544 61.697 63.200 0.068 0.000 0.800 177 S HN 0.093 nan 8.310 nan 0.000 0.484 178 L N 0.755 122.072 121.223 0.158 0.000 2.109 178 L HA -0.047 4.293 4.340 0.001 0.000 0.207 178 L C 3.088 180.105 176.870 0.245 0.000 1.086 178 L CA 1.202 56.146 54.840 0.174 0.000 0.760 178 L CB -0.618 41.528 42.059 0.146 0.000 0.910 178 L HN 0.398 nan 8.230 nan 0.000 0.437 179 Q N -0.089 119.834 119.800 0.205 0.000 2.083 179 Q HA -0.137 4.204 4.340 0.001 0.000 0.198 179 Q C 2.466 178.548 176.000 0.137 0.000 0.969 179 Q CA 1.440 57.343 55.803 0.167 0.000 0.838 179 Q CB -0.152 28.665 28.738 0.131 0.000 0.900 179 Q HN 0.535 nan 8.270 nan 0.000 0.436 180 A N 0.572 123.464 122.820 0.119 0.000 1.933 180 A HA -0.196 4.124 4.320 0.001 0.000 0.218 180 A C 1.826 179.457 177.584 0.077 0.000 1.175 180 A CA 1.080 53.161 52.037 0.074 0.000 0.628 180 A CB -0.699 18.330 19.000 0.049 0.000 0.814 180 A HN 0.442 nan 8.150 nan 0.000 0.444 181 F N 0.425 120.366 119.950 -0.015 0.000 2.084 181 F HA -0.191 4.336 4.527 0.001 0.000 0.296 181 F C 2.498 178.332 175.800 0.057 0.000 1.111 181 F CA 2.142 60.127 58.000 -0.026 0.000 1.224 181 F CB -0.311 38.674 39.000 -0.025 0.000 0.991 181 F HN 0.157 nan 8.300 nan 0.000 0.471 182 Q N 0.684 120.596 119.800 0.187 0.000 2.062 182 Q HA -0.202 4.138 4.340 0.001 0.000 0.209 182 Q C 2.516 178.563 176.000 0.079 0.000 0.996 182 Q CA 1.867 57.794 55.803 0.207 0.000 0.859 182 Q CB -1.598 27.287 28.738 0.246 0.000 0.920 182 Q HN 0.603 nan 8.270 nan 0.000 0.415 183 G N 0.268 109.088 108.800 0.033 0.000 2.418 183 G HA2 -0.290 3.671 3.960 0.001 0.000 0.217 183 G HA3 -0.290 3.671 3.960 0.001 0.000 0.217 183 G C 1.590 176.435 174.900 -0.092 0.000 1.158 183 G CA 0.843 45.940 45.100 -0.006 0.000 0.771 183 G HN 0.327 nan 8.290 nan 0.000 0.545 184 R N -0.306 120.107 120.500 -0.146 0.000 2.092 184 R HA 0.003 4.343 4.340 0.001 0.000 0.231 184 R C 2.428 178.581 176.300 -0.246 0.000 1.119 184 R CA 1.333 57.327 56.100 -0.177 0.000 0.970 184 R CB -0.156 30.018 30.300 -0.210 0.000 0.864 184 R HN 0.283 nan 8.270 nan 0.000 0.440 185 V N -0.605 119.043 119.914 -0.444 0.000 2.725 185 V HA 0.047 4.167 4.120 0.001 0.000 0.247 185 V C 2.217 177.837 176.094 -0.791 0.000 1.058 185 V CA 1.545 63.457 62.300 -0.647 0.000 1.080 185 V CB -0.052 31.188 31.823 -0.972 0.000 0.713 185 V HN 0.586 nan 8.190 nan 0.000 0.465 186 G N 0.409 108.836 108.800 -0.621 0.000 2.471 186 G HA2 -0.091 3.870 3.960 0.001 0.000 0.219 186 G HA3 -0.091 3.870 3.960 0.001 0.000 0.219 186 G C 1.382 176.168 174.900 -0.191 0.000 1.125 186 G CA 0.861 45.746 45.100 -0.357 0.000 0.775 186 G HN 0.601 nan 8.290 nan 0.000 0.548 187 G N -0.192 108.504 108.800 -0.173 0.000 3.189 187 G HA2 0.218 4.179 3.960 0.001 0.000 0.225 187 G HA3 0.218 4.179 3.960 0.001 0.000 0.225 187 G C 0.751 175.582 174.900 -0.115 0.000 1.159 187 G CA -0.670 44.366 45.100 -0.105 0.000 0.763 187 G HN 0.321 nan 8.290 nan 0.000 0.549 188 R N 0.558 120.957 120.500 -0.169 0.000 2.543 188 R HA 0.235 4.576 4.340 0.001 0.000 0.277 188 R C 1.507 177.737 176.300 -0.116 0.000 1.074 188 R CA 0.266 56.279 56.100 -0.145 0.000 1.076 188 R CB 0.875 31.061 30.300 -0.190 0.000 0.993 188 R HN 0.501 nan 8.270 nan 0.000 0.459 189 E N 2.685 122.834 120.200 -0.084 0.000 2.051 189 E HA -0.238 4.112 4.350 0.001 0.000 0.192 189 E C 1.660 178.222 176.600 -0.064 0.000 0.991 189 E CA 1.461 57.824 56.400 -0.062 0.000 0.799 189 E CB -0.225 29.448 29.700 -0.045 0.000 0.748 189 E HN 0.645 nan 8.360 nan 0.000 0.449 190 A N 1.264 124.041 122.820 -0.072 0.000 1.940 190 A HA -0.150 4.171 4.320 0.001 0.000 0.219 190 A C 2.531 180.059 177.584 -0.093 0.000 1.176 190 A CA 1.739 53.737 52.037 -0.066 0.000 0.631 190 A CB -0.866 18.095 19.000 -0.066 0.000 0.814 190 A HN 0.222 nan 8.150 nan 0.000 0.446 191 V N -0.226 119.612 119.914 -0.128 0.000 2.307 191 V HA -0.243 3.878 4.120 0.001 0.000 0.245 191 V C 2.730 178.774 176.094 -0.084 0.000 1.045 191 V CA 1.938 64.153 62.300 -0.142 0.000 1.024 191 V CB -0.758 30.900 31.823 -0.275 0.000 0.651 191 V HN 0.536 nan 8.190 nan 0.000 0.449 192 Q N 0.196 119.954 119.800 -0.070 0.000 2.061 192 Q HA -0.177 4.164 4.340 0.001 0.000 0.204 192 Q C 2.528 178.508 176.000 -0.033 0.000 0.984 192 Q CA 2.121 57.904 55.803 -0.033 0.000 0.846 192 Q CB -0.737 27.983 28.738 -0.030 0.000 0.902 192 Q HN 0.634 nan 8.270 nan 0.000 0.421 193 S N 0.991 116.666 115.700 -0.042 0.000 2.400 193 S HA -0.135 4.335 4.470 0.001 0.000 0.232 193 S C 1.955 176.519 174.600 -0.059 0.000 1.025 193 S CA 1.069 59.251 58.200 -0.030 0.000 0.993 193 S CB -0.187 63.005 63.200 -0.014 0.000 0.808 193 S HN 0.511 nan 8.310 nan 0.000 0.478 194 A N 1.388 124.116 122.820 -0.154 0.000 1.897 194 A HA 0.064 4.385 4.320 0.001 0.000 0.215 194 A C 1.952 179.393 177.584 -0.238 0.000 1.181 194 A CA 0.881 52.666 52.037 -0.421 0.000 0.620 194 A CB -0.487 18.167 19.000 -0.577 0.000 0.821 194 A HN 0.350 nan 8.150 nan 0.000 0.443 195 L N 0.007 121.178 121.223 -0.086 0.000 2.017 195 L HA -0.108 4.232 4.340 0.001 0.000 0.208 195 L C 2.566 179.455 176.870 0.030 0.000 1.073 195 L CA 1.684 56.528 54.840 0.008 0.000 0.745 195 L CB -1.449 40.641 42.059 0.052 0.000 0.894 195 L HN 0.394 nan 8.230 nan 0.000 0.432 196 R N -0.512 119.998 120.500 0.017 0.000 2.082 196 R HA -0.148 4.192 4.340 0.001 0.000 0.234 196 R C 2.131 178.459 176.300 0.047 0.000 1.136 196 R CA 1.563 57.681 56.100 0.031 0.000 0.935 196 R CB -0.591 29.720 30.300 0.017 0.000 0.842 196 R HN 0.355 nan 8.270 nan 0.000 0.430 197 A N 1.084 123.933 122.820 0.049 0.000 2.131 197 A HA -0.171 4.150 4.320 0.001 0.000 0.220 197 A C 1.499 179.161 177.584 0.129 0.000 1.158 197 A CA 1.381 53.469 52.037 0.084 0.000 0.665 197 A CB -0.227 18.846 19.000 0.122 0.000 0.795 197 A HN 0.385 nan 8.150 nan 0.000 0.460 198 E N -1.611 118.675 120.200 0.143 0.000 2.476 198 E HA 0.266 4.617 4.350 0.001 0.000 0.199 198 E C 0.774 177.468 176.600 0.157 0.000 1.021 198 E CA 0.213 56.738 56.400 0.208 0.000 0.907 198 E CB 0.116 29.957 29.700 0.234 0.000 0.974 198 E HN 0.691 nan 8.360 nan 0.000 0.489 199 G N 2.195 111.061 108.800 0.109 0.000 2.324 199 G HA2 -0.256 3.704 3.960 0.001 0.000 0.292 199 G HA3 -0.256 3.704 3.960 0.001 0.000 0.292 199 G C -0.152 174.802 174.900 0.090 0.000 1.079 199 G CA 0.288 45.441 45.100 0.088 0.000 1.026 199 G HN 0.100 nan 8.290 nan 0.000 0.506 200 L N 0.000 121.277 121.223 0.090 0.000 2.949 200 L HA 0.000 4.340 4.340 0.001 0.000 0.249 200 L CA 0.000 54.903 54.840 0.105 0.000 0.813 200 L CB 0.000 42.128 42.059 0.115 0.000 0.961 200 L HN 0.000 nan 8.230 nan 0.000 0.502