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 3iz6_1_C DATA FIRST_RESID 1 DATA SEQUENCE MPRAPRTYSK TYSTKKPRRP YEKERLDAEL KLVGEYGLRC KRELWRVQYA DATA SEQUENCE LSRIRNNARH LLTLDEKNPR RIFEGEALLR RMNRYGLLAD GQNKLDYVLA DATA SEQUENCE LTVENFLARR LQTLVFKAGM AKSIHHARVL IRQRHIRVGR QIVNIPSFMV DATA SEQUENCE RVESEKHIDF SLTSPFGGGP PGRVKRKNQK KASGGGGDGE EEDEE 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 0.000 176.326 176.300 0.043 0.000 1.140 1 M CA 0.000 55.315 55.300 0.024 0.000 0.988 1 M CB 0.000 32.597 32.600 -0.005 0.000 1.302 2 P HA -0.050 nan 4.420 nan 0.000 0.216 2 P C 1.596 178.952 177.300 0.094 0.000 1.150 2 P CA 1.471 64.621 63.100 0.083 0.000 0.837 2 P CB -0.019 31.799 31.700 0.197 0.000 0.786 3 R N -0.302 120.254 120.500 0.093 0.000 2.083 3 R HA -0.142 4.198 4.340 0.000 0.000 0.237 3 R C 2.136 178.478 176.300 0.070 0.000 1.137 3 R CA 1.738 57.887 56.100 0.083 0.000 0.951 3 R CB -0.846 29.504 30.300 0.083 0.000 0.851 3 R HN 0.094 nan 8.270 nan 0.000 0.434 4 A N 1.560 124.432 122.820 0.088 0.000 1.883 4 A HA -0.108 4.212 4.320 0.000 0.000 0.217 4 A C -0.493 177.261 177.584 0.284 0.000 1.186 4 A CA 1.482 53.597 52.037 0.130 0.000 0.624 4 A CB -1.534 17.582 19.000 0.194 0.000 0.822 4 A HN 0.392 nan 8.150 nan 0.000 0.444 5 P HA -0.202 nan 4.420 nan 0.000 0.215 5 P C 1.352 178.761 177.300 0.182 0.000 1.157 5 P CA 1.499 64.762 63.100 0.270 0.000 0.868 5 P CB -0.267 31.490 31.700 0.095 0.000 0.788 6 R N -0.133 120.417 120.500 0.083 0.000 2.083 6 R HA -0.110 4.230 4.340 0.000 0.000 0.237 6 R C 2.692 178.982 176.300 -0.015 0.000 1.137 6 R CA 2.471 58.589 56.100 0.030 0.000 0.951 6 R CB -1.683 28.641 30.300 0.039 0.000 0.851 6 R HN 0.376 nan 8.270 nan 0.000 0.434 7 T N -1.173 113.354 114.554 -0.045 0.000 2.684 7 T HA -0.217 4.133 4.350 0.000 0.000 0.267 7 T C 1.887 176.424 174.700 -0.272 0.000 1.036 7 T CA 1.381 63.387 62.100 -0.158 0.000 1.148 7 T CB -0.678 68.061 68.868 -0.216 0.000 0.863 7 T HN 0.266 nan 8.240 nan 0.000 0.436 8 Y N 2.792 122.947 120.300 -0.242 0.000 2.128 8 Y HA -0.149 4.401 4.550 0.000 0.000 0.284 8 Y C 3.369 178.857 175.900 -0.687 0.000 1.154 8 Y CA 1.605 59.415 58.100 -0.485 0.000 1.149 8 Y CB -0.721 37.471 38.460 -0.447 0.000 0.976 8 Y HN 0.467 nan 8.280 nan 0.000 0.505 9 S N 0.249 115.841 115.700 -0.180 0.000 2.359 9 S HA -0.258 4.212 4.470 0.000 0.000 0.224 9 S C 1.815 176.337 174.600 -0.131 0.000 1.035 9 S CA 1.531 59.654 58.200 -0.127 0.000 1.018 9 S CB -0.512 62.673 63.200 -0.024 0.000 0.876 9 S HN 0.434 nan 8.310 nan 0.000 0.448 10 K N 1.121 121.445 120.400 -0.125 0.000 2.032 10 K HA -0.118 4.202 4.320 0.000 0.000 0.209 10 K C 2.775 179.302 176.600 -0.121 0.000 1.048 10 K CA 1.873 58.103 56.287 -0.095 0.000 0.927 10 K CB -0.927 31.522 32.500 -0.085 0.000 0.712 10 K HN 0.782 nan 8.250 nan 0.000 0.441 11 T N -0.601 113.818 114.554 -0.225 0.000 2.684 11 T HA -0.219 4.131 4.350 0.000 0.000 0.267 11 T C 1.892 176.547 174.700 -0.075 0.000 1.036 11 T CA 1.281 63.264 62.100 -0.196 0.000 1.148 11 T CB -0.600 68.103 68.868 -0.275 0.000 0.863 11 T HN 0.073 nan 8.240 nan 0.000 0.436 12 Y N 2.907 123.211 120.300 0.007 0.000 2.165 12 Y HA -0.067 4.483 4.550 0.000 0.000 0.286 12 Y C 3.323 179.223 175.900 -0.000 0.000 1.155 12 Y CA 0.478 58.583 58.100 0.008 0.000 1.164 12 Y CB -1.437 37.028 38.460 0.008 0.000 0.978 12 Y HN 0.523 nan 8.280 nan 0.000 0.513 13 S N -0.591 115.182 115.700 0.121 0.000 2.370 13 S HA -0.150 4.320 4.470 0.000 0.000 0.226 13 S C 1.366 175.994 174.600 0.047 0.000 1.033 13 S CA 1.309 59.550 58.200 0.068 0.000 1.011 13 S CB -1.324 61.896 63.200 0.033 0.000 0.852 13 S HN 0.541 nan 8.310 nan 0.000 0.457 14 T N -0.143 114.429 114.554 0.031 0.000 2.906 14 T HA 0.652 5.002 4.350 0.000 0.000 0.283 14 T C 0.009 174.726 174.700 0.027 0.000 1.098 14 T CA -0.471 61.640 62.100 0.018 0.000 0.960 14 T CB 1.172 70.039 68.868 -0.002 0.000 1.776 14 T HN 0.699 nan 8.240 nan 0.000 0.594 15 K N -0.524 119.885 120.400 0.015 0.000 1.740 15 K HA 0.452 4.772 4.320 0.000 0.000 0.273 15 K C 0.242 176.848 176.600 0.010 0.000 0.796 15 K CA -1.142 55.156 56.287 0.017 0.000 0.535 15 K CB 0.021 32.532 32.500 0.017 0.000 2.513 15 K HN 0.413 nan 8.250 nan 0.000 0.873 16 K N 0.508 120.912 120.400 0.006 0.000 2.603 16 K HA -0.240 4.080 4.320 0.000 0.000 0.103 16 K C -1.513 175.083 176.600 -0.007 0.000 0.707 16 K CA 1.944 58.231 56.287 0.001 0.000 0.835 16 K CB -1.353 31.148 32.500 0.000 0.000 0.271 16 K HN 0.800 nan 8.250 nan 0.000 1.067 17 P HA -0.143 nan 4.420 nan 0.000 0.176 17 P C -1.234 176.054 177.300 -0.020 0.000 0.557 17 P CA 1.254 64.345 63.100 -0.015 0.000 0.751 17 P CB -0.592 31.101 31.700 -0.013 0.000 0.601 18 R N -1.458 119.025 120.500 -0.028 0.000 1.293 18 R HA 0.044 4.384 4.340 0.000 0.000 0.420 18 R C -0.223 176.060 176.300 -0.028 0.000 1.263 18 R CA 0.298 56.379 56.100 -0.032 0.000 0.763 18 R CB -0.855 29.430 30.300 -0.026 0.000 2.682 18 R HN 0.344 nan 8.270 nan 0.000 0.507 19 R N 0.739 121.208 120.500 -0.052 0.000 3.321 19 R HA 0.143 4.483 4.340 0.000 0.000 0.271 19 R C -1.955 174.256 176.300 -0.149 0.000 0.994 19 R CA -1.122 54.937 56.100 -0.069 0.000 0.920 19 R CB 0.685 30.962 30.300 -0.039 0.000 1.271 19 R HN 0.416 nan 8.270 nan 0.000 0.531 20 P HA 0.307 nan 4.420 nan 0.000 0.310 20 P C -0.470 176.571 177.300 -0.431 0.000 1.399 20 P CA 0.577 63.467 63.100 -0.349 0.000 0.849 20 P CB 0.195 31.792 31.700 -0.172 0.000 2.098 21 Y N -1.863 118.436 120.300 -0.003 0.000 3.224 21 Y HA 0.446 4.996 4.550 0.000 0.000 0.301 21 Y C 1.217 177.110 175.900 -0.011 0.000 1.663 21 Y CA -0.650 57.446 58.100 -0.007 0.000 0.995 21 Y CB 0.197 38.652 38.460 -0.007 0.000 1.381 21 Y HN 0.145 nan 8.280 nan 0.000 0.643 22 E N -0.305 120.015 120.200 0.200 0.000 2.334 22 E HA 0.517 4.867 4.350 0.000 0.000 0.200 22 E C -1.067 175.563 176.600 0.049 0.000 0.855 22 E CA -0.672 55.777 56.400 0.082 0.000 0.882 22 E CB 1.418 31.143 29.700 0.042 0.000 1.993 22 E HN 0.414 nan 8.360 nan 0.000 0.412 23 K N -0.195 120.214 120.400 0.016 0.000 1.893 23 K HA 0.260 4.580 4.320 0.000 0.000 0.252 23 K C 1.055 177.648 176.600 -0.011 0.000 0.877 23 K CA -0.688 55.600 56.287 0.002 0.000 0.735 23 K CB 0.992 33.495 32.500 0.004 0.000 1.814 23 K HN 0.280 nan 8.250 nan 0.000 0.602 24 E N 1.738 121.930 120.200 -0.013 0.000 2.022 24 E HA -0.093 4.257 4.350 0.000 0.000 0.190 24 E C 1.984 178.574 176.600 -0.017 0.000 0.973 24 E CA 1.072 57.462 56.400 -0.016 0.000 0.816 24 E CB 0.071 29.762 29.700 -0.014 0.000 0.781 24 E HN 0.442 nan 8.360 nan 0.000 0.456 25 R N 0.749 121.240 120.500 -0.014 0.000 2.103 25 R HA -0.138 4.202 4.340 0.000 0.000 0.242 25 R C 2.746 179.034 176.300 -0.021 0.000 1.142 25 R CA 1.566 57.657 56.100 -0.015 0.000 0.960 25 R CB -0.514 29.779 30.300 -0.012 0.000 0.858 25 R HN 0.331 nan 8.270 nan 0.000 0.439 26 L N 0.526 121.735 121.223 -0.023 0.000 2.083 26 L HA -0.209 4.131 4.340 0.000 0.000 0.209 26 L C 1.430 178.271 176.870 -0.049 0.000 1.083 26 L CA 1.727 56.546 54.840 -0.034 0.000 0.752 26 L CB -0.356 41.687 42.059 -0.027 0.000 0.899 26 L HN 0.333 nan 8.230 nan 0.000 0.433 27 D N 0.249 120.625 120.400 -0.039 0.000 2.084 27 D HA -0.206 4.434 4.640 0.000 0.000 0.194 27 D C 2.148 178.422 176.300 -0.044 0.000 0.990 27 D CA 1.596 55.570 54.000 -0.044 0.000 0.826 27 D CB -0.014 40.766 40.800 -0.033 0.000 0.971 27 D HN 0.520 nan 8.370 nan 0.000 0.453 28 A N 1.006 123.807 122.820 -0.031 0.000 1.933 28 A HA -0.218 4.102 4.320 0.000 0.000 0.218 28 A C 2.120 179.689 177.584 -0.025 0.000 1.175 28 A CA 1.946 53.969 52.037 -0.023 0.000 0.628 28 A CB -0.442 18.550 19.000 -0.013 0.000 0.814 28 A HN 0.163 nan 8.150 nan 0.000 0.444 29 E N -0.196 119.985 120.200 -0.032 0.000 2.047 29 E HA -0.154 4.196 4.350 0.000 0.000 0.191 29 E C 1.789 178.352 176.600 -0.063 0.000 0.987 29 E CA 1.338 57.719 56.400 -0.033 0.000 0.799 29 E CB -0.479 29.201 29.700 -0.033 0.000 0.752 29 E HN 0.365 nan 8.360 nan 0.000 0.449 30 L N 0.504 121.665 121.223 -0.102 0.000 2.083 30 L HA -0.105 4.235 4.340 0.000 0.000 0.209 30 L C 1.848 178.622 176.870 -0.160 0.000 1.083 30 L CA 1.828 56.560 54.840 -0.180 0.000 0.752 30 L CB -0.436 41.474 42.059 -0.248 0.000 0.899 30 L HN -0.019 nan 8.230 nan 0.000 0.433 31 K N -0.493 119.846 120.400 -0.101 0.000 2.057 31 K HA -0.142 4.178 4.320 0.000 0.000 0.207 31 K C 2.087 178.656 176.600 -0.053 0.000 1.049 31 K CA 1.668 57.913 56.287 -0.070 0.000 0.931 31 K CB -0.696 31.781 32.500 -0.037 0.000 0.714 31 K HN 0.374 nan 8.250 nan 0.000 0.440 32 L N 0.455 121.659 121.223 -0.031 0.000 2.046 32 L HA -0.167 4.173 4.340 0.000 0.000 0.208 32 L C 1.491 178.339 176.870 -0.036 0.000 1.077 32 L CA 1.179 56.028 54.840 0.014 0.000 0.747 32 L CB -0.133 41.957 42.059 0.052 0.000 0.896 32 L HN -0.041 nan 8.230 nan 0.000 0.432 33 V N 0.281 120.108 119.914 -0.144 0.000 3.140 33 V HA -0.193 3.927 4.120 0.000 0.000 0.269 33 V C 2.286 178.083 176.094 -0.494 0.000 1.149 33 V CA 1.460 63.524 62.300 -0.392 0.000 1.162 33 V CB -1.112 30.566 31.823 -0.242 0.000 0.756 33 V HN 0.682 nan 8.190 nan 0.000 0.523 34 G N -0.050 108.602 108.800 -0.247 0.000 2.599 34 G HA2 -0.049 3.911 3.960 0.000 0.000 0.210 34 G HA3 -0.049 3.911 3.960 0.000 0.000 0.210 34 G C 1.315 176.169 174.900 -0.076 0.000 1.177 34 G CA 0.215 45.254 45.100 -0.103 0.000 0.835 34 G HN 0.500 nan 8.290 nan 0.000 0.575 35 E N 1.130 121.321 120.200 -0.015 0.000 2.204 35 E HA -0.169 4.181 4.350 0.000 0.000 0.195 35 E C 2.135 178.828 176.600 0.156 0.000 0.990 35 E CA 1.239 57.685 56.400 0.076 0.000 0.821 35 E CB -0.644 29.118 29.700 0.103 0.000 0.750 35 E HN 0.794 nan 8.360 nan 0.000 0.477 36 Y N -0.021 120.314 120.300 0.059 0.000 2.337 36 Y HA 0.299 4.849 4.550 0.000 0.000 0.293 36 Y C 2.455 178.371 175.900 0.028 0.000 1.123 36 Y CA 0.742 58.875 58.100 0.055 0.000 1.201 36 Y CB -1.098 37.380 38.460 0.031 0.000 1.011 36 Y HN -0.061 nan 8.280 nan 0.000 0.545 37 G N 1.497 110.354 108.800 0.094 0.000 2.432 37 G HA2 -0.172 3.788 3.960 0.000 0.000 0.219 37 G HA3 -0.172 3.788 3.960 0.000 0.000 0.219 37 G C 1.552 176.472 174.900 0.033 0.000 1.135 37 G CA 1.126 46.241 45.100 0.025 0.000 0.767 37 G HN 0.459 nan 8.290 nan 0.000 0.550 38 L N -0.405 120.848 121.223 0.050 0.000 2.046 38 L HA -0.036 4.305 4.340 0.000 0.000 0.208 38 L C 3.072 179.979 176.870 0.062 0.000 1.077 38 L CA 1.121 55.990 54.840 0.049 0.000 0.747 38 L CB -0.155 41.941 42.059 0.061 0.000 0.896 38 L HN 0.048 nan 8.230 nan 0.000 0.432 39 R N -1.476 119.083 120.500 0.097 0.000 2.153 39 R HA 0.026 4.366 4.340 0.000 0.000 0.218 39 R C 1.105 177.399 176.300 -0.011 0.000 1.072 39 R CA 0.454 56.622 56.100 0.112 0.000 0.990 39 R CB -0.772 29.638 30.300 0.183 0.000 0.889 39 R HN 0.282 nan 8.270 nan 0.000 0.452 40 C N 1.449 120.694 119.300 -0.092 0.000 4.167 40 C HA -0.152 4.308 4.460 0.000 0.000 0.302 40 C C -0.549 174.164 174.990 -0.461 0.000 1.384 40 C CA 0.441 59.235 59.018 -0.374 0.000 2.041 40 C CB -1.408 25.875 27.740 -0.762 0.000 1.303 40 C HN 0.246 nan 8.230 nan 0.000 0.718 41 K N 0.713 121.060 120.400 -0.088 0.000 2.340 41 K HA 0.586 4.907 4.320 0.000 0.000 0.244 41 K C 0.183 176.758 176.600 -0.042 0.000 0.973 41 K CA -0.633 55.684 56.287 0.050 0.000 0.828 41 K CB 0.941 33.571 32.500 0.218 0.000 1.226 41 K HN 0.309 nan 8.250 nan 0.000 0.437 42 R N 1.228 121.675 120.500 -0.089 0.000 2.694 42 R HA -0.004 4.336 4.340 0.000 0.000 0.268 42 R C 1.135 177.112 176.300 -0.537 0.000 1.061 42 R CA -0.090 55.740 56.100 -0.451 0.000 1.133 42 R CB 0.194 29.943 30.300 -0.917 0.000 1.020 42 R HN 0.718 nan 8.270 nan 0.000 0.475 43 E N 1.332 121.075 120.200 -0.762 0.000 2.110 43 E HA -0.163 4.187 4.350 0.000 0.000 0.193 43 E C 1.177 177.553 176.600 -0.373 0.000 0.988 43 E CA 0.854 56.846 56.400 -0.680 0.000 0.804 43 E CB -0.132 29.269 29.700 -0.499 0.000 0.745 43 E HN 0.412 nan 8.360 nan 0.000 0.458 44 L N -0.388 120.623 121.223 -0.355 0.000 2.834 44 L HA -0.033 4.307 4.340 0.000 0.000 0.252 44 L C -0.013 176.910 176.870 0.088 0.000 1.152 44 L CA 1.192 55.935 54.840 -0.161 0.000 0.898 44 L CB -0.419 41.462 42.059 -0.296 0.000 1.078 44 L HN 0.354 nan 8.230 nan 0.000 0.439 45 W N -3.332 117.737 121.300 -0.385 0.000 3.389 45 W HA 0.055 4.715 4.660 0.000 0.000 0.148 45 W C 2.184 178.172 176.519 -0.885 0.000 0.718 45 W CA 0.068 57.082 57.345 -0.553 0.000 1.341 45 W CB -0.466 28.768 29.460 -0.377 0.000 0.521 45 W HN -0.076 nan 8.180 nan 0.000 0.896 46 R N 1.234 121.554 120.500 -0.300 0.000 2.062 46 R HA 0.111 4.451 4.340 0.000 0.000 0.226 46 R C 1.654 177.853 176.300 -0.169 0.000 1.125 46 R CA 2.179 58.160 56.100 -0.198 0.000 0.966 46 R CB -1.060 29.222 30.300 -0.029 0.000 0.861 46 R HN 0.020 nan 8.270 nan 0.000 0.433 47 V N 1.880 121.711 119.914 -0.138 0.000 2.427 47 V HA -0.207 3.913 4.120 0.000 0.000 0.248 47 V C 2.535 178.577 176.094 -0.087 0.000 1.051 47 V CA 2.125 64.379 62.300 -0.077 0.000 1.048 47 V CB -0.570 31.213 31.823 -0.067 0.000 0.666 47 V HN 0.499 nan 8.190 nan 0.000 0.456 48 Q N -0.451 119.253 119.800 -0.159 0.000 2.046 48 Q HA -0.227 4.113 4.340 0.000 0.000 0.200 48 Q C 2.330 178.299 176.000 -0.051 0.000 0.975 48 Q CA 1.988 57.720 55.803 -0.118 0.000 0.836 48 Q CB -0.341 28.315 28.738 -0.137 0.000 0.896 48 Q HN 0.637 nan 8.270 nan 0.000 0.428 49 Y N 0.596 120.895 120.300 -0.002 0.000 2.151 49 Y HA -0.190 4.360 4.550 0.000 0.000 0.284 49 Y C 2.632 178.523 175.900 -0.016 0.000 1.166 49 Y CA 0.953 59.042 58.100 -0.019 0.000 1.163 49 Y CB -1.503 36.946 38.460 -0.019 0.000 0.974 49 Y HN 0.286 nan 8.280 nan 0.000 0.511 50 A N 0.072 122.953 122.820 0.101 0.000 1.902 50 A HA -0.121 4.199 4.320 0.000 0.000 0.217 50 A C 2.430 180.029 177.584 0.025 0.000 1.181 50 A CA 1.479 53.553 52.037 0.061 0.000 0.623 50 A CB -1.056 17.967 19.000 0.038 0.000 0.818 50 A HN 0.452 nan 8.150 nan 0.000 0.443 51 L N 0.272 121.501 121.223 0.010 0.000 2.027 51 L HA -0.175 4.165 4.340 0.000 0.000 0.206 51 L C 3.015 179.877 176.870 -0.013 0.000 1.074 51 L CA 1.672 56.506 54.840 -0.009 0.000 0.745 51 L CB -0.622 41.431 42.059 -0.010 0.000 0.898 51 L HN 0.567 nan 8.230 nan 0.000 0.433 52 S N -0.115 115.593 115.700 0.014 0.000 2.383 52 S HA -0.245 4.225 4.470 0.000 0.000 0.229 52 S C 2.026 176.613 174.600 -0.020 0.000 1.030 52 S CA 1.095 59.297 58.200 0.004 0.000 1.002 52 S CB -0.534 62.681 63.200 0.025 0.000 0.829 52 S HN 0.410 nan 8.310 nan 0.000 0.467 53 R N 1.814 122.310 120.500 -0.007 0.000 2.081 53 R HA -0.001 4.339 4.340 0.000 0.000 0.235 53 R C 2.125 178.364 176.300 -0.101 0.000 1.131 53 R CA 1.653 57.737 56.100 -0.027 0.000 0.960 53 R CB -0.748 29.558 30.300 0.011 0.000 0.856 53 R HN 0.516 nan 8.270 nan 0.000 0.436 54 I N 0.851 121.343 120.570 -0.129 0.000 2.286 54 I HA -0.235 3.935 4.170 0.000 0.000 0.248 54 I C 2.587 178.507 176.117 -0.328 0.000 1.115 54 I CA 1.006 62.129 61.300 -0.295 0.000 1.392 54 I CB -0.156 37.754 38.000 -0.150 0.000 1.065 54 I HN 0.106 nan 8.210 nan 0.000 0.418 55 R N 0.809 121.210 120.500 -0.164 0.000 2.073 55 R HA 0.036 4.376 4.340 0.000 0.000 0.229 55 R C 0.525 176.762 176.300 -0.105 0.000 1.120 55 R CA 0.405 56.433 56.100 -0.119 0.000 0.967 55 R CB -1.248 29.013 30.300 -0.064 0.000 0.862 55 R HN 0.481 nan 8.270 nan 0.000 0.436 56 N N 2.380 121.028 118.700 -0.087 0.000 2.412 56 N HA -0.040 4.700 4.740 0.000 0.000 0.258 56 N C -0.423 175.050 175.510 -0.062 0.000 1.236 56 N CA -0.011 53.004 53.050 -0.059 0.000 0.882 56 N CB 0.316 38.779 38.487 -0.040 0.000 1.066 56 N HN 0.067 nan 8.380 nan 0.000 0.465 57 N N 1.707 120.397 118.700 -0.016 0.000 2.497 57 N HA 0.430 5.170 4.740 0.000 0.000 0.271 57 N C -0.122 175.421 175.510 0.055 0.000 1.142 57 N CA 0.114 53.183 53.050 0.031 0.000 0.965 57 N CB 1.378 39.884 38.487 0.030 0.000 1.077 57 N HN 0.682 nan 8.380 nan 0.000 0.462 58 A N 1.730 124.626 122.820 0.127 0.000 2.325 58 A HA 0.196 4.516 4.320 0.000 0.000 0.293 58 A C -1.335 176.361 177.584 0.187 0.000 0.966 58 A CA -0.945 51.156 52.037 0.106 0.000 0.541 58 A CB 0.162 19.197 19.000 0.059 0.000 1.523 58 A HN 0.549 nan 8.150 nan 0.000 0.597 59 R N 1.787 122.339 120.500 0.088 0.000 2.399 59 R HA 0.315 4.655 4.340 0.000 0.000 0.324 59 R C 1.472 177.815 176.300 0.070 0.000 1.030 59 R CA 0.393 56.511 56.100 0.030 0.000 0.984 59 R CB -0.158 30.144 30.300 0.003 0.000 0.961 59 R HN 0.821 nan 8.270 nan 0.000 0.433 60 H N 2.328 121.399 119.070 0.002 0.000 2.387 60 H HA -0.190 4.366 4.556 0.000 0.000 0.299 60 H C 1.522 176.854 175.328 0.006 0.000 1.099 60 H CA 1.379 57.430 56.048 0.004 0.000 1.315 60 H CB -0.053 29.712 29.762 0.005 0.000 1.380 60 H HN 0.566 nan 8.280 nan 0.000 0.513 61 L N 0.906 122.174 121.223 0.075 0.000 2.012 61 L HA -0.202 4.138 4.340 0.000 0.000 0.210 61 L C 2.635 179.536 176.870 0.052 0.000 1.073 61 L CA 1.291 56.164 54.840 0.057 0.000 0.748 61 L CB -0.231 41.845 42.059 0.027 0.000 0.891 61 L HN 0.174 nan 8.230 nan 0.000 0.431 62 L N -1.165 120.082 121.223 0.041 0.000 2.044 62 L HA -0.153 4.187 4.340 0.000 0.000 0.205 62 L C 2.577 179.455 176.870 0.014 0.000 1.075 62 L CA 1.594 56.449 54.840 0.024 0.000 0.747 62 L CB -1.352 40.718 42.059 0.018 0.000 0.903 62 L HN 0.325 nan 8.230 nan 0.000 0.435 63 T N -0.065 114.502 114.554 0.023 0.000 2.720 63 T HA -0.224 4.126 4.350 0.000 0.000 0.268 63 T C 1.957 176.649 174.700 -0.014 0.000 1.037 63 T CA 1.155 63.256 62.100 0.001 0.000 1.144 63 T CB -0.516 68.359 68.868 0.011 0.000 0.864 63 T HN 0.181 nan 8.240 nan 0.000 0.444 64 L N 0.991 122.219 121.223 0.009 0.000 2.012 64 L HA -0.200 4.140 4.340 0.000 0.000 0.210 64 L C 2.204 179.054 176.870 -0.032 0.000 1.073 64 L CA 2.063 56.909 54.840 0.009 0.000 0.748 64 L CB -0.499 41.589 42.059 0.049 0.000 0.891 64 L HN 0.275 nan 8.230 nan 0.000 0.431 65 D N -0.664 119.723 120.400 -0.022 0.000 2.087 65 D HA -0.251 4.389 4.640 0.000 0.000 0.203 65 D C 1.884 178.119 176.300 -0.109 0.000 0.976 65 D CA 0.967 54.941 54.000 -0.043 0.000 0.865 65 D CB -0.412 40.404 40.800 0.027 0.000 1.005 65 D HN 0.147 nan 8.370 nan 0.000 0.449 66 E N 0.018 120.177 120.200 -0.068 0.000 2.573 66 E HA -0.322 4.028 4.350 0.000 0.000 0.246 66 E C 0.865 177.385 176.600 -0.133 0.000 1.201 66 E CA 1.446 57.797 56.400 -0.081 0.000 0.930 66 E CB 0.000 29.676 29.700 -0.039 0.000 0.770 66 E HN 0.080 nan 8.360 nan 0.000 0.449 67 K N -0.785 119.514 120.400 -0.168 0.000 2.564 67 K HA 0.214 4.534 4.320 0.000 0.000 0.201 67 K C 0.896 177.321 176.600 -0.293 0.000 1.086 67 K CA -0.114 56.055 56.287 -0.196 0.000 1.062 67 K CB 0.343 32.763 32.500 -0.134 0.000 0.849 67 K HN -0.015 nan 8.250 nan 0.000 0.529 68 N N 0.972 119.431 118.700 -0.401 0.000 2.331 68 N HA 0.006 4.746 4.740 0.000 0.000 0.180 68 N C -2.011 172.823 175.510 -1.128 0.000 1.019 68 N CA 0.365 53.020 53.050 -0.660 0.000 0.881 68 N CB -0.242 37.874 38.487 -0.619 0.000 0.972 68 N HN 0.051 nan 8.380 nan 0.000 0.435 69 P HA 0.032 nan 4.420 nan 0.000 0.257 69 P C -0.550 176.566 177.300 -0.306 0.000 1.227 69 P CA 0.734 63.504 63.100 -0.550 0.000 0.981 69 P CB -0.070 31.484 31.700 -0.242 0.000 1.044 70 R N 2.152 122.510 120.500 -0.237 0.000 2.873 70 R HA 0.449 4.790 4.340 0.000 0.000 0.264 70 R C 1.495 177.772 176.300 -0.039 0.000 1.026 70 R CA -0.892 55.115 56.100 -0.154 0.000 1.002 70 R CB 1.300 31.474 30.300 -0.209 0.000 1.174 70 R HN 0.186 nan 8.270 nan 0.000 0.488 71 R N 0.379 120.858 120.500 -0.035 0.000 2.105 71 R HA -0.139 4.201 4.340 0.000 0.000 0.239 71 R C 2.121 178.425 176.300 0.007 0.000 1.135 71 R CA 1.558 57.649 56.100 -0.014 0.000 0.967 71 R CB -0.389 29.910 30.300 -0.002 0.000 0.861 71 R HN 0.573 nan 8.270 nan 0.000 0.442 72 I N 0.259 120.853 120.570 0.040 0.000 2.163 72 I HA -0.327 3.843 4.170 0.000 0.000 0.243 72 I C 2.004 178.187 176.117 0.109 0.000 1.085 72 I CA 1.433 62.775 61.300 0.069 0.000 1.347 72 I CB -0.070 37.990 38.000 0.099 0.000 1.044 72 I HN 0.099 nan 8.210 nan 0.000 0.408 73 F N 1.492 121.419 119.950 -0.038 0.000 2.102 73 F HA -0.279 4.248 4.527 0.000 0.000 0.298 73 F C 2.425 178.197 175.800 -0.046 0.000 1.105 73 F CA 2.149 60.130 58.000 -0.032 0.000 1.239 73 F CB -0.170 38.808 39.000 -0.038 0.000 0.991 73 F HN 0.085 nan 8.300 nan 0.000 0.474 74 E N 0.132 120.479 120.200 0.245 0.000 2.077 74 E HA -0.102 4.248 4.350 0.000 0.000 0.193 74 E C 2.391 178.986 176.600 -0.008 0.000 0.989 74 E CA 1.534 58.014 56.400 0.133 0.000 0.800 74 E CB -0.965 28.761 29.700 0.043 0.000 0.746 74 E HN 0.408 nan 8.360 nan 0.000 0.452 75 G N 0.785 109.537 108.800 -0.080 0.000 2.450 75 G HA2 -0.317 3.643 3.960 0.000 0.000 0.220 75 G HA3 -0.317 3.643 3.960 0.000 0.000 0.220 75 G C 1.532 176.364 174.900 -0.113 0.000 1.130 75 G CA 0.941 45.942 45.100 -0.165 0.000 0.760 75 G HN 0.279 nan 8.290 nan 0.000 0.557 76 E N 1.392 121.527 120.200 -0.108 0.000 2.072 76 E HA -0.031 4.319 4.350 0.000 0.000 0.191 76 E C 2.777 179.295 176.600 -0.137 0.000 0.985 76 E CA 1.231 57.550 56.400 -0.135 0.000 0.801 76 E CB -0.531 29.114 29.700 -0.092 0.000 0.750 76 E HN 0.271 nan 8.360 nan 0.000 0.452 77 A N 1.389 124.124 122.820 -0.142 0.000 1.902 77 A HA -0.144 4.176 4.320 0.000 0.000 0.217 77 A C 2.229 179.787 177.584 -0.043 0.000 1.181 77 A CA 1.394 53.378 52.037 -0.088 0.000 0.623 77 A CB -0.705 18.272 19.000 -0.039 0.000 0.818 77 A HN 0.347 nan 8.150 nan 0.000 0.443 78 L N -1.259 119.942 121.223 -0.035 0.000 2.265 78 L HA 0.003 4.343 4.340 0.000 0.000 0.215 78 L C 1.173 178.033 176.870 -0.015 0.000 1.117 78 L CA 1.713 56.542 54.840 -0.018 0.000 0.782 78 L CB -0.536 41.505 42.059 -0.030 0.000 0.914 78 L HN 0.493 nan 8.230 nan 0.000 0.441 79 L N -3.017 118.187 121.223 -0.032 0.000 4.892 79 L HA -0.327 4.013 4.340 0.000 0.000 0.403 79 L C 1.774 178.641 176.870 -0.005 0.000 0.913 79 L CA 0.644 55.471 54.840 -0.022 0.000 1.653 79 L CB -1.224 40.828 42.059 -0.011 0.000 1.780 79 L HN 0.213 nan 8.230 nan 0.000 0.597 80 R N 0.619 121.121 120.500 0.002 0.000 2.152 80 R HA 0.025 4.365 4.340 0.000 0.000 0.232 80 R C 1.187 177.505 176.300 0.029 0.000 1.117 80 R CA 0.894 57.015 56.100 0.036 0.000 0.981 80 R CB -0.305 30.044 30.300 0.082 0.000 0.870 80 R HN 0.420 nan 8.270 nan 0.000 0.451 81 R N 1.137 121.630 120.500 -0.012 0.000 2.294 81 R HA 0.144 4.484 4.340 0.000 0.000 0.319 81 R C 1.151 177.446 176.300 -0.008 0.000 0.984 81 R CA -0.322 55.770 56.100 -0.013 0.000 0.861 81 R CB 0.756 31.023 30.300 -0.053 0.000 1.104 81 R HN -0.170 nan 8.270 nan 0.000 0.451 82 M N 1.728 121.333 119.600 0.007 0.000 2.123 82 M HA -0.009 4.471 4.480 0.000 0.000 0.263 82 M C 0.629 176.932 176.300 0.005 0.000 1.069 82 M CA 1.371 56.676 55.300 0.007 0.000 1.133 82 M CB -1.277 31.331 32.600 0.013 0.000 1.356 82 M HN 0.555 nan 8.290 nan 0.000 0.415 83 N N -1.043 117.667 118.700 0.016 0.000 2.455 83 N HA 0.307 5.047 4.740 0.000 0.000 0.278 83 N C 0.482 176.018 175.510 0.043 0.000 1.291 83 N CA -0.507 52.557 53.050 0.024 0.000 0.780 83 N CB 1.727 40.241 38.487 0.045 0.000 1.520 83 N HN -0.120 nan 8.380 nan 0.000 0.486 84 R N -0.082 120.452 120.500 0.056 0.000 2.082 84 R HA -0.141 4.199 4.340 0.000 0.000 0.234 84 R C 0.738 177.138 176.300 0.167 0.000 1.136 84 R CA 1.536 57.689 56.100 0.087 0.000 0.935 84 R CB -0.510 29.849 30.300 0.098 0.000 0.842 84 R HN 0.578 nan 8.270 nan 0.000 0.430 85 Y N 2.153 122.472 120.300 0.032 0.000 2.473 85 Y HA 0.137 4.687 4.550 0.000 0.000 0.329 85 Y C 0.972 176.887 175.900 0.026 0.000 1.207 85 Y CA -0.540 57.582 58.100 0.037 0.000 1.266 85 Y CB -0.645 37.845 38.460 0.050 0.000 1.091 85 Y HN 0.073 nan 8.280 nan 0.000 0.501 86 G N -0.112 108.734 108.800 0.076 0.000 2.785 86 G HA2 -0.100 3.860 3.960 0.000 0.000 0.256 86 G HA3 -0.100 3.860 3.960 0.000 0.000 0.256 86 G C 0.892 175.764 174.900 -0.047 0.000 1.248 86 G CA -0.074 45.035 45.100 0.016 0.000 0.914 86 G HN 0.431 nan 8.290 nan 0.000 0.580 87 L N -0.474 120.731 121.223 -0.030 0.000 2.127 87 L HA -0.043 4.297 4.340 0.000 0.000 0.211 87 L C 2.643 179.502 176.870 -0.018 0.000 1.089 87 L CA 1.238 56.055 54.840 -0.038 0.000 0.757 87 L CB -0.390 41.652 42.059 -0.028 0.000 0.899 87 L HN 0.416 nan 8.230 nan 0.000 0.434 88 L N -0.705 120.523 121.223 0.008 0.000 2.131 88 L HA -0.158 4.182 4.340 0.000 0.000 0.210 88 L C 2.671 179.567 176.870 0.044 0.000 1.092 88 L CA 1.615 56.480 54.840 0.043 0.000 0.759 88 L CB -1.731 40.364 42.059 0.060 0.000 0.903 88 L HN 0.418 nan 8.230 nan 0.000 0.435 89 A N -0.015 122.811 122.820 0.010 0.000 1.917 89 A HA -0.242 4.078 4.320 0.000 0.000 0.219 89 A C 1.937 179.511 177.584 -0.016 0.000 1.182 89 A CA 2.049 54.084 52.037 -0.003 0.000 0.633 89 A CB -0.439 18.533 19.000 -0.046 0.000 0.819 89 A HN 0.398 nan 8.150 nan 0.000 0.448 90 D N -0.689 119.681 120.400 -0.049 0.000 2.183 90 D HA -0.037 4.603 4.640 0.000 0.000 0.203 90 D C 2.066 178.369 176.300 0.005 0.000 0.969 90 D CA 1.235 55.208 54.000 -0.045 0.000 0.842 90 D CB -0.621 40.135 40.800 -0.072 0.000 0.957 90 D HN 0.458 nan 8.370 nan 0.000 0.484 91 G N 0.842 109.659 108.800 0.028 0.000 2.422 91 G HA2 -0.308 3.653 3.960 0.000 0.000 0.218 91 G HA3 -0.308 3.653 3.960 0.000 0.000 0.218 91 G C 1.639 176.605 174.900 0.110 0.000 1.146 91 G CA 0.687 45.828 45.100 0.069 0.000 0.769 91 G HN 0.203 nan 8.290 nan 0.000 0.547 92 Q N 1.068 120.941 119.800 0.122 0.000 2.084 92 Q HA -0.070 4.270 4.340 0.000 0.000 0.202 92 Q C 2.290 178.364 176.000 0.125 0.000 0.978 92 Q CA 1.687 57.575 55.803 0.142 0.000 0.844 92 Q CB -0.324 28.490 28.738 0.126 0.000 0.898 92 Q HN 0.422 nan 8.270 nan 0.000 0.426 93 N N 0.072 118.836 118.700 0.106 0.000 2.270 93 N HA -0.118 4.622 4.740 0.000 0.000 0.181 93 N C 1.209 176.772 175.510 0.089 0.000 1.016 93 N CA 0.925 54.047 53.050 0.120 0.000 0.870 93 N CB -0.227 38.317 38.487 0.096 0.000 0.979 93 N HN 0.303 nan 8.380 nan 0.000 0.431 94 K N 1.116 121.557 120.400 0.068 0.000 2.442 94 K HA -0.054 4.266 4.320 0.000 0.000 0.198 94 K C 0.654 177.286 176.600 0.053 0.000 1.044 94 K CA 0.236 56.557 56.287 0.055 0.000 0.948 94 K CB 0.059 32.588 32.500 0.048 0.000 0.762 94 K HN 0.198 nan 8.250 nan 0.000 0.472 95 L N -0.403 120.856 121.223 0.061 0.000 4.613 95 L HA -0.262 4.078 4.340 0.000 0.000 0.409 95 L C -0.321 176.573 176.870 0.039 0.000 1.100 95 L CA 0.747 55.618 54.840 0.051 0.000 1.029 95 L CB -1.252 40.824 42.059 0.028 0.000 2.137 95 L HN 0.143 nan 8.230 nan 0.000 0.713 96 D N -0.169 120.257 120.400 0.042 0.000 2.144 96 D HA -0.036 4.604 4.640 0.000 0.000 0.200 96 D C 0.536 176.744 176.300 -0.155 0.000 0.978 96 D CA 1.621 55.595 54.000 -0.044 0.000 0.833 96 D CB -0.080 40.697 40.800 -0.039 0.000 0.961 96 D HN 0.572 nan 8.370 nan 0.000 0.470 97 Y N -0.215 120.103 120.300 0.030 0.000 2.376 97 Y HA 0.385 4.935 4.550 0.000 0.000 0.325 97 Y C 0.461 176.378 175.900 0.028 0.000 1.199 97 Y CA -0.711 57.408 58.100 0.031 0.000 1.206 97 Y CB 1.450 39.931 38.460 0.035 0.000 1.229 97 Y HN -0.370 nan 8.280 nan 0.000 0.480 98 V N 3.939 123.967 119.914 0.190 0.000 2.864 98 V HA 0.527 4.647 4.120 0.000 0.000 0.314 98 V C -0.945 175.229 176.094 0.133 0.000 1.073 98 V CA -1.121 61.248 62.300 0.115 0.000 0.956 98 V CB 2.211 34.079 31.823 0.075 0.000 1.023 98 V HN 0.619 nan 8.190 nan 0.000 0.435 99 L N 3.017 124.293 121.223 0.088 0.000 2.464 99 L HA 0.716 5.056 4.340 0.000 0.000 0.266 99 L C 0.519 177.425 176.870 0.060 0.000 0.965 99 L CA -0.130 54.750 54.840 0.067 0.000 0.833 99 L CB 1.760 43.839 42.059 0.034 0.000 1.296 99 L HN 1.075 nan 8.230 nan 0.000 0.405 100 A N 4.288 127.154 122.820 0.077 0.000 2.826 100 A HA -0.251 4.069 4.320 0.000 0.000 0.274 100 A C 1.118 178.744 177.584 0.070 0.000 1.443 100 A CA 1.476 53.560 52.037 0.079 0.000 0.833 100 A CB -1.995 17.030 19.000 0.041 0.000 1.023 100 A HN 1.321 nan 8.150 nan 0.000 0.600 101 L N -5.115 116.153 121.223 0.075 0.000 3.395 101 L HA -0.235 4.105 4.340 0.000 0.000 0.399 101 L C 0.993 177.882 176.870 0.032 0.000 0.701 101 L CA 1.530 56.401 54.840 0.050 0.000 2.975 101 L CB -2.150 39.932 42.059 0.038 0.000 0.774 101 L HN 0.804 nan 8.230 nan 0.000 0.717 102 T N 1.223 115.794 114.554 0.028 0.000 2.899 102 T HA 0.484 4.834 4.350 0.000 0.000 0.295 102 T C 0.100 174.811 174.700 0.018 0.000 1.033 102 T CA 0.058 62.167 62.100 0.014 0.000 1.084 102 T CB 1.087 69.957 68.868 0.004 0.000 0.979 102 T HN 0.269 nan 8.240 nan 0.000 0.532 103 V N 2.192 122.109 119.914 0.006 0.000 2.539 103 V HA 0.739 4.859 4.120 0.000 0.000 0.292 103 V C -0.312 175.775 176.094 -0.012 0.000 1.045 103 V CA -0.660 61.644 62.300 0.006 0.000 0.945 103 V CB 1.127 32.950 31.823 0.000 0.000 0.993 103 V HN 0.958 nan 8.190 nan 0.000 0.464 104 E N 2.916 123.114 120.200 -0.002 0.000 2.408 104 E HA 0.437 4.787 4.350 0.000 0.000 0.275 104 E C -0.955 175.648 176.600 0.004 0.000 0.935 104 E CA -0.737 55.642 56.400 -0.036 0.000 0.775 104 E CB 2.111 31.781 29.700 -0.050 0.000 1.277 104 E HN 0.867 nan 8.360 nan 0.000 0.455 105 N N 1.785 120.466 118.700 -0.031 0.000 2.571 105 N HA 0.164 4.904 4.740 0.000 0.000 0.298 105 N C -1.220 174.430 175.510 0.233 0.000 1.671 105 N CA -0.270 52.824 53.050 0.073 0.000 0.900 105 N CB 0.204 38.729 38.487 0.063 0.000 1.365 105 N HN 0.319 nan 8.380 nan 0.000 0.493 106 F N 0.351 120.298 119.950 -0.004 0.000 2.507 106 F HA 0.369 4.896 4.527 0.000 0.000 0.325 106 F C 0.934 176.721 175.800 -0.023 0.000 1.116 106 F CA -1.226 56.763 58.000 -0.018 0.000 0.930 106 F CB 2.056 41.025 39.000 -0.051 0.000 1.146 106 F HN -0.188 nan 8.300 nan 0.000 0.447 107 L N 2.717 124.087 121.223 0.245 0.000 2.156 107 L HA -0.066 4.274 4.340 0.000 0.000 0.208 107 L C 2.433 179.332 176.870 0.049 0.000 1.095 107 L CA 1.426 56.331 54.840 0.107 0.000 0.770 107 L CB -1.004 41.101 42.059 0.076 0.000 0.914 107 L HN 0.770 nan 8.230 nan 0.000 0.439 108 A N -0.989 121.841 122.820 0.016 0.000 2.015 108 A HA -0.132 4.188 4.320 0.000 0.000 0.219 108 A C 1.708 179.246 177.584 -0.078 0.000 1.163 108 A CA 0.416 52.420 52.037 -0.054 0.000 0.646 108 A CB -0.420 18.492 19.000 -0.146 0.000 0.806 108 A HN 0.245 nan 8.150 nan 0.000 0.448 109 R N 0.442 120.934 120.500 -0.013 0.000 2.873 109 R HA 0.054 4.394 4.340 0.000 0.000 0.267 109 R C -0.628 175.595 176.300 -0.128 0.000 1.009 109 R CA 0.433 56.502 56.100 -0.050 0.000 1.152 109 R CB 0.120 30.413 30.300 -0.010 0.000 1.047 109 R HN 0.404 nan 8.270 nan 0.000 0.470 110 R N 2.205 122.622 120.500 -0.138 0.000 2.439 110 R HA 0.272 4.612 4.340 0.000 0.000 0.310 110 R C -0.643 175.580 176.300 -0.127 0.000 0.955 110 R CA -0.884 55.107 56.100 -0.182 0.000 0.853 110 R CB 1.478 31.650 30.300 -0.213 0.000 1.171 110 R HN 0.404 nan 8.270 nan 0.000 0.449 111 L N 2.478 123.624 121.223 -0.127 0.000 2.416 111 L HA 0.131 4.471 4.340 0.000 0.000 0.272 111 L C 0.064 176.863 176.870 -0.118 0.000 1.161 111 L CA 0.541 55.317 54.840 -0.107 0.000 0.845 111 L CB 0.849 42.851 42.059 -0.094 0.000 1.119 111 L HN 0.553 nan 8.230 nan 0.000 0.464 112 Q N 1.887 121.624 119.800 -0.105 0.000 2.204 112 Q HA 0.281 4.621 4.340 0.000 0.000 0.254 112 Q C -0.386 175.548 176.000 -0.109 0.000 0.981 112 Q CA -0.713 55.029 55.803 -0.102 0.000 0.897 112 Q CB 1.744 30.430 28.738 -0.086 0.000 1.273 112 Q HN 0.714 nan 8.270 nan 0.000 0.464 113 T N 0.981 115.476 114.554 -0.099 0.000 2.855 113 T HA 0.072 4.422 4.350 0.000 0.000 0.314 113 T C 0.302 174.919 174.700 -0.138 0.000 1.077 113 T CA 0.221 62.260 62.100 -0.102 0.000 1.095 113 T CB -0.037 68.788 68.868 -0.071 0.000 0.987 113 T HN 0.649 nan 8.240 nan 0.000 0.546 114 L N 3.262 124.381 121.223 -0.172 0.000 3.548 114 L HA -0.109 4.231 4.340 0.000 0.000 0.443 114 L C -0.949 175.608 176.870 -0.522 0.000 1.286 114 L CA 0.606 55.288 54.840 -0.264 0.000 0.863 114 L CB -1.480 40.491 42.059 -0.148 0.000 1.734 114 L HN 0.450 nan 8.230 nan 0.000 0.873 115 V N 0.857 120.459 119.914 -0.519 0.000 2.680 115 V HA 0.521 4.641 4.120 0.000 0.000 0.309 115 V C 0.243 175.962 176.094 -0.624 0.000 1.052 115 V CA -0.470 61.472 62.300 -0.596 0.000 0.908 115 V CB 1.843 33.501 31.823 -0.274 0.000 1.001 115 V HN 0.176 nan 8.190 nan 0.000 0.431 116 F N 3.637 123.603 119.950 0.027 0.000 2.405 116 F HA 0.560 5.087 4.527 0.000 0.000 0.355 116 F C 0.564 176.402 175.800 0.063 0.000 1.121 116 F CA -0.667 57.356 58.000 0.040 0.000 1.112 116 F CB 1.059 40.080 39.000 0.034 0.000 1.126 116 F HN 0.150 nan 8.300 nan 0.000 0.481 117 K N 3.470 123.995 120.400 0.208 0.000 2.367 117 K HA 0.771 5.091 4.320 0.000 0.000 0.263 117 K C -0.621 176.177 176.600 0.329 0.000 1.000 117 K CA -0.411 56.022 56.287 0.243 0.000 0.891 117 K CB 1.737 34.300 32.500 0.105 0.000 1.117 117 K HN 0.712 nan 8.250 nan 0.000 0.443 118 A N 1.786 124.789 122.820 0.306 0.000 2.485 118 A HA 0.853 5.173 4.320 0.000 0.000 0.292 118 A C 0.268 177.801 177.584 -0.085 0.000 1.147 118 A CA -0.427 51.712 52.037 0.170 0.000 0.750 118 A CB 1.300 20.357 19.000 0.095 0.000 1.331 118 A HN 0.589 nan 8.150 nan 0.000 0.419 119 G N -0.774 107.846 108.800 -0.300 0.000 2.494 119 G HA2 0.535 4.495 3.960 0.000 0.000 0.270 119 G HA3 0.535 4.495 3.960 0.000 0.000 0.270 119 G C -0.291 174.463 174.900 -0.244 0.000 1.423 119 G CA -0.292 44.511 45.100 -0.494 0.000 1.055 119 G HN 0.835 nan 8.290 nan 0.000 0.536 120 M N -1.440 118.038 119.600 -0.204 0.000 2.470 120 M HA 0.500 4.980 4.480 0.000 0.000 0.285 120 M C 0.927 177.153 176.300 -0.123 0.000 1.213 120 M CA -0.708 54.520 55.300 -0.120 0.000 0.901 120 M CB 2.281 34.831 32.600 -0.083 0.000 1.718 120 M HN 0.578 nan 8.290 nan 0.000 0.469 121 A N 2.248 125.024 122.820 -0.073 0.000 1.902 121 A HA -0.120 4.200 4.320 0.000 0.000 0.217 121 A C 1.727 179.284 177.584 -0.045 0.000 1.181 121 A CA 2.008 54.013 52.037 -0.053 0.000 0.623 121 A CB -0.329 18.688 19.000 0.029 0.000 0.818 121 A HN 0.809 nan 8.150 nan 0.000 0.443 122 K N 0.506 120.911 120.400 0.008 0.000 2.026 122 K HA -0.034 4.286 4.320 0.000 0.000 0.208 122 K C 1.997 178.597 176.600 0.001 0.000 1.048 122 K CA 2.060 58.389 56.287 0.071 0.000 0.929 122 K CB -0.553 31.963 32.500 0.027 0.000 0.713 122 K HN 0.362 nan 8.250 nan 0.000 0.439 123 S N 0.432 116.079 115.700 -0.088 0.000 2.515 123 S HA 0.069 4.539 4.470 0.000 0.000 0.231 123 S C 1.745 176.177 174.600 -0.280 0.000 0.987 123 S CA 0.604 58.738 58.200 -0.109 0.000 0.936 123 S CB -0.274 62.885 63.200 -0.068 0.000 0.766 123 S HN 0.249 nan 8.310 nan 0.000 0.528 124 I N 0.957 121.237 120.570 -0.484 0.000 2.264 124 I HA -0.210 3.961 4.170 0.000 0.000 0.248 124 I C 0.282 175.765 176.117 -1.057 0.000 1.111 124 I CA 1.184 62.030 61.300 -0.756 0.000 1.382 124 I CB -0.380 37.197 38.000 -0.705 0.000 1.060 124 I HN 0.341 nan 8.210 nan 0.000 0.418 125 H N 0.790 119.588 119.070 -0.454 0.000 2.820 125 H HA 0.224 4.780 4.556 0.000 0.000 0.248 125 H C -0.340 174.838 175.328 -0.250 0.000 1.714 125 H CA -0.452 55.403 56.048 -0.323 0.000 1.334 125 H CB -0.641 29.026 29.762 -0.158 0.000 1.693 125 H HN 0.159 nan 8.280 nan 0.000 0.548 126 H N 1.236 120.339 119.070 0.055 0.000 2.764 126 H HA 0.088 4.644 4.556 0.000 0.000 0.341 126 H C 1.022 176.365 175.328 0.025 0.000 1.072 126 H CA 0.289 56.350 56.048 0.022 0.000 1.444 126 H CB 1.244 31.006 29.762 -0.000 0.000 1.458 126 H HN 0.721 nan 8.280 nan 0.000 0.572 127 A N 4.072 126.965 122.820 0.122 0.000 1.883 127 A HA -0.184 4.136 4.320 0.000 0.000 0.217 127 A C 1.677 179.294 177.584 0.054 0.000 1.186 127 A CA 1.316 53.393 52.037 0.067 0.000 0.624 127 A CB -0.096 18.933 19.000 0.048 0.000 0.822 127 A HN 0.672 nan 8.150 nan 0.000 0.444 128 R N -0.395 120.139 120.500 0.056 0.000 2.831 128 R HA 0.231 4.571 4.340 0.000 0.000 0.337 128 R C 1.012 177.317 176.300 0.008 0.000 1.200 128 R CA 0.455 56.567 56.100 0.020 0.000 1.088 128 R CB 0.470 30.775 30.300 0.009 0.000 1.397 128 R HN 0.483 nan 8.270 nan 0.000 0.581 129 V N -3.051 116.881 119.914 0.030 0.000 2.685 129 V HA 0.026 4.146 4.120 0.000 0.000 0.244 129 V C 1.738 177.823 176.094 -0.015 0.000 1.054 129 V CA 0.623 62.931 62.300 0.012 0.000 1.076 129 V CB -0.326 31.525 31.823 0.046 0.000 0.725 129 V HN 0.211 nan 8.190 nan 0.000 0.467 130 L N 0.192 121.413 121.223 -0.003 0.000 2.012 130 L HA -0.107 4.233 4.340 0.000 0.000 0.210 130 L C 2.649 179.492 176.870 -0.046 0.000 1.073 130 L CA 2.425 57.256 54.840 -0.014 0.000 0.748 130 L CB -0.672 41.386 42.059 -0.002 0.000 0.891 130 L HN 0.331 nan 8.230 nan 0.000 0.431 131 I N -0.570 119.968 120.570 -0.053 0.000 2.226 131 I HA -0.251 3.919 4.170 0.000 0.000 0.245 131 I C 2.832 178.841 176.117 -0.179 0.000 1.100 131 I CA 1.182 62.437 61.300 -0.076 0.000 1.374 131 I CB -0.102 37.868 38.000 -0.049 0.000 1.057 131 I HN 0.192 nan 8.210 nan 0.000 0.413 132 R N 0.498 120.875 120.500 -0.206 0.000 2.075 132 R HA -0.127 4.213 4.340 0.000 0.000 0.232 132 R C 2.109 178.118 176.300 -0.484 0.000 1.126 132 R CA 1.391 57.276 56.100 -0.357 0.000 0.963 132 R CB -1.080 29.119 30.300 -0.169 0.000 0.858 132 R HN 0.560 nan 8.270 nan 0.000 0.435 133 Q N 0.195 119.870 119.800 -0.208 0.000 2.226 133 Q HA -0.107 4.233 4.340 0.000 0.000 0.204 133 Q C 2.197 178.153 176.000 -0.073 0.000 0.975 133 Q CA 1.071 56.812 55.803 -0.103 0.000 0.866 133 Q CB -0.160 28.555 28.738 -0.037 0.000 0.915 133 Q HN 0.271 nan 8.270 nan 0.000 0.440 134 R N 0.076 120.506 120.500 -0.117 0.000 2.073 134 R HA -0.188 4.152 4.340 0.000 0.000 0.234 134 R C 2.274 178.609 176.300 0.058 0.000 1.134 134 R CA 1.846 57.927 56.100 -0.032 0.000 0.952 134 R CB -0.145 30.130 30.300 -0.040 0.000 0.850 134 R HN 0.489 nan 8.270 nan 0.000 0.433 135 H N 0.182 119.258 119.070 0.011 0.000 2.254 135 H HA -0.169 4.388 4.556 0.000 0.000 0.294 135 H C 1.943 177.277 175.328 0.009 0.000 1.071 135 H CA 1.853 57.907 56.048 0.010 0.000 1.228 135 H CB -1.146 28.622 29.762 0.010 0.000 1.358 135 H HN 0.204 nan 8.280 nan 0.000 0.495 136 I N -0.411 120.336 120.570 0.295 0.000 3.917 136 I HA -0.539 3.631 4.170 0.000 0.000 0.149 136 I C 2.465 178.618 176.117 0.060 0.000 0.698 136 I CA 2.922 64.312 61.300 0.150 0.000 0.967 136 I CB -0.608 37.483 38.000 0.151 0.000 0.796 136 I HN 0.539 nan 8.210 nan 0.000 0.265 137 R N -2.774 117.757 120.500 0.051 0.000 1.799 137 R HA 0.243 4.583 4.340 0.000 0.000 0.057 137 R C 0.398 176.720 176.300 0.036 0.000 0.759 137 R CA 0.697 56.828 56.100 0.052 0.000 2.693 137 R CB 0.365 30.703 30.300 0.064 0.000 0.981 137 R HN 0.591 nan 8.270 nan 0.000 0.530 138 V N -1.067 118.865 119.914 0.030 0.000 4.882 138 V HA 0.075 4.195 4.120 0.000 0.000 0.992 138 V C 0.134 176.243 176.094 0.025 0.000 2.808 138 V CA 0.565 62.880 62.300 0.024 0.000 4.744 138 V CB -1.342 nan 31.823 nan 0.000 0.684 138 V HN 0.402 nan 8.190 nan 0.000 0.918 139 G N -1.034 107.784 108.800 0.030 0.000 3.324 139 G HA2 0.921 4.881 3.960 0.000 0.000 0.188 139 G HA3 0.921 4.881 3.960 0.000 0.000 0.188 139 G C 0.242 175.145 174.900 0.006 0.000 1.384 139 G CA 1.774 46.889 45.100 0.025 0.000 0.841 139 G HN 1.678 nan 8.290 nan 0.000 0.758 140 R N -2.963 117.534 120.500 -0.006 0.000 2.618 140 R HA 0.958 5.298 4.340 0.000 0.000 0.108 140 R C 0.896 177.118 176.300 -0.130 0.000 1.220 140 R CA 2.299 58.370 56.100 -0.049 0.000 1.020 140 R CB -1.250 nan 30.300 nan 0.000 0.950 140 R HN 2.470 nan 8.270 nan 0.000 0.397 141 Q N -3.171 116.464 119.800 -0.276 0.000 1.973 141 Q HA 0.522 4.862 4.340 0.000 0.000 0.258 141 Q C 0.539 176.323 176.000 -0.361 0.000 0.899 141 Q CA 1.095 56.497 55.803 -0.668 0.000 0.952 141 Q CB -2.038 nan 28.738 nan 0.000 2.498 141 Q HN 2.863 nan 8.270 nan 0.000 0.402 142 I N -2.729 117.677 120.570 -0.274 0.000 7.790 142 I HA 0.529 4.699 4.170 0.000 0.000 0.307 142 I C 1.141 177.201 176.117 -0.094 0.000 1.846 142 I CA 0.455 61.677 61.300 -0.129 0.000 2.037 142 I CB -2.265 nan 38.000 nan 0.000 3.714 142 I HN 2.649 nan 8.210 nan 0.000 0.169 143 V N 3.603 123.505 119.914 -0.020 0.000 4.872 143 V HA 0.893 5.013 4.120 0.000 0.000 0.269 143 V C 1.288 177.410 176.094 0.048 0.000 1.201 143 V CA 1.765 64.085 62.300 0.033 0.000 0.682 143 V CB -0.460 nan 31.823 nan 0.000 1.200 143 V HN 2.925 nan 8.190 nan 0.000 0.366 144 N N -1.608 117.124 118.700 0.054 0.000 2.562 144 N HA 0.799 5.539 4.740 0.000 0.000 0.299 144 N C -0.323 175.225 175.510 0.062 0.000 1.344 144 N CA 0.253 53.341 53.050 0.063 0.000 0.914 144 N CB 1.149 nan 38.487 nan 0.000 1.101 144 N HN 1.438 nan 8.380 nan 0.000 0.527 145 I N -1.003 119.596 120.570 0.050 0.000 2.624 145 I HA 0.260 4.430 4.170 0.000 0.000 0.293 145 I C -1.764 174.370 176.117 0.028 0.000 1.774 145 I CA -0.843 60.489 61.300 0.054 0.000 1.013 145 I CB 2.064 40.101 38.000 0.062 0.000 1.557 145 I HN 0.776 nan 8.210 nan 0.000 0.509 146 P HA 0.422 nan 4.420 nan 0.000 0.209 146 P C 0.334 177.570 177.300 -0.106 0.000 1.196 146 P CA 0.722 63.784 63.100 -0.063 0.000 0.906 146 P CB 0.544 32.203 31.700 -0.068 0.000 0.754 147 S N -2.590 113.084 115.700 -0.043 0.000 6.798 147 S HA -0.029 4.441 4.470 0.000 0.000 0.100 147 S C -0.842 173.839 174.600 0.135 0.000 1.495 147 S CA -0.039 58.179 58.200 0.031 0.000 1.330 147 S CB -1.529 61.688 63.200 0.027 0.000 0.946 147 S HN 0.219 nan 8.310 nan 0.000 0.489 148 F N 0.140 120.170 119.950 0.133 0.000 3.071 148 F HA -0.207 4.320 4.527 0.000 0.000 0.295 148 F C 0.704 176.409 175.800 -0.157 0.000 0.919 148 F CA 0.902 58.967 58.000 0.109 0.000 1.050 148 F CB -1.504 37.604 39.000 0.180 0.000 1.040 148 F HN 0.413 nan 8.300 nan 0.000 0.692 149 M N -0.015 119.542 119.600 -0.071 0.000 2.562 149 M HA 0.350 4.830 4.480 0.000 0.000 0.194 149 M C 0.993 177.091 176.300 -0.337 0.000 1.354 149 M CA 1.151 56.221 55.300 -0.383 0.000 1.305 149 M CB 0.311 32.807 32.600 -0.174 0.000 0.985 149 M HN 0.225 nan 8.290 nan 0.000 0.488 150 V N 0.183 119.883 119.914 -0.358 0.000 3.903 150 V HA -0.330 3.790 4.120 0.000 0.000 0.550 150 V C 0.308 176.212 176.094 -0.317 0.000 0.804 150 V CA 1.494 63.483 62.300 -0.518 0.000 2.130 150 V CB -1.039 30.268 31.823 -0.859 0.000 2.483 150 V HN 1.061 nan 8.190 nan 0.000 0.525 151 R N -0.457 119.872 120.500 -0.284 0.000 1.523 151 R HA 0.045 4.385 4.340 0.000 0.000 0.204 151 R C -0.395 175.765 176.300 -0.234 0.000 0.639 151 R CA 0.769 56.715 56.100 -0.257 0.000 2.050 151 R CB -0.749 29.386 30.300 -0.276 0.000 1.228 151 R HN 2.150 nan 8.270 nan 0.000 0.487 152 V N 2.502 122.214 119.914 -0.336 0.000 2.752 152 V HA 0.399 4.519 4.120 0.000 0.000 0.302 152 V C -1.443 174.556 176.094 -0.159 0.000 1.133 152 V CA -0.159 62.039 62.300 -0.170 0.000 0.919 152 V CB 1.813 33.596 31.823 -0.068 0.000 1.026 152 V HN 0.458 nan 8.190 nan 0.000 0.429 153 E N 4.301 124.500 120.200 -0.003 0.000 2.246 153 E HA -0.156 4.194 4.350 0.000 0.000 0.211 153 E C 0.287 177.015 176.600 0.213 0.000 1.278 153 E CA 1.098 57.593 56.400 0.157 0.000 0.694 153 E CB -1.824 27.988 29.700 0.185 0.000 1.166 153 E HN 1.540 nan 8.360 nan 0.000 0.370 154 S N -1.068 114.684 115.700 0.087 0.000 4.290 154 S HA 0.182 4.652 4.470 0.000 0.000 0.079 154 S C -0.060 174.424 174.600 -0.194 0.000 0.853 154 S CA 0.114 58.258 58.200 -0.092 0.000 0.917 154 S CB -0.169 62.972 63.200 -0.099 0.000 0.771 154 S HN 0.398 nan 8.310 nan 0.000 0.755 155 E N 0.456 120.569 120.200 -0.145 0.000 8.070 155 E HA -0.091 4.259 4.350 0.000 0.000 0.467 155 E C -0.163 176.367 176.600 -0.116 0.000 0.799 155 E CA 0.800 57.121 56.400 -0.132 0.000 1.432 155 E CB -0.327 29.309 29.700 -0.108 0.000 0.984 155 E HN 0.649 nan 8.360 nan 0.000 0.262 156 K N 1.239 121.676 120.400 0.062 0.000 2.192 156 K HA -0.085 4.236 4.320 0.000 0.000 0.424 156 K C -1.393 175.401 176.600 0.323 0.000 0.424 156 K CA 1.771 58.150 56.287 0.153 0.000 1.856 156 K CB -0.995 31.619 32.500 0.189 0.000 0.653 156 K HN 0.979 nan 8.250 nan 0.000 0.401 157 H N -0.943 118.214 119.070 0.146 0.000 3.483 157 H HA 0.010 4.566 4.556 0.000 0.000 0.364 157 H C -0.051 175.342 175.328 0.108 0.000 1.117 157 H CA 0.966 57.107 56.048 0.156 0.000 1.153 157 H CB -1.264 28.574 29.762 0.126 0.000 1.523 157 H HN 0.369 nan 8.280 nan 0.000 0.395 158 I N 0.248 120.949 120.570 0.219 0.000 3.967 158 I HA 0.001 4.171 4.170 0.000 0.000 0.400 158 I C 0.563 176.764 176.117 0.140 0.000 0.945 158 I CA 0.181 61.540 61.300 0.098 0.000 1.194 158 I CB 0.063 38.110 38.000 0.079 0.000 2.989 158 I HN 0.473 nan 8.210 nan 0.000 0.874 159 D N 1.532 122.086 120.400 0.256 0.000 1.695 159 D HA 0.060 4.700 4.640 0.000 0.000 0.313 159 D C 0.446 176.922 176.300 0.293 0.000 1.070 159 D CA 1.165 55.333 54.000 0.280 0.000 0.883 159 D CB -0.214 40.761 40.800 0.291 0.000 1.314 159 D HN 0.257 nan 8.370 nan 0.000 0.442 160 F N -1.887 118.123 119.950 0.100 0.000 2.458 160 F HA 0.547 5.074 4.527 0.000 0.000 0.330 160 F C 0.685 176.514 175.800 0.048 0.000 1.082 160 F CA -0.429 57.607 58.000 0.059 0.000 0.995 160 F CB 2.101 41.132 39.000 0.051 0.000 1.170 160 F HN 0.087 nan 8.300 nan 0.000 0.478 161 S N 2.644 118.306 115.700 -0.064 0.000 7.195 161 S HA 0.168 4.638 4.470 0.000 0.000 0.050 161 S C -0.838 173.753 174.600 -0.016 0.000 1.450 161 S CA 0.341 58.454 58.200 -0.145 0.000 1.094 161 S CB -0.733 62.401 63.200 -0.110 0.000 1.229 161 S HN 0.847 nan 8.310 nan 0.000 0.538 162 L N -0.426 120.812 121.223 0.025 0.000 2.486 162 L HA 0.504 4.845 4.340 0.000 0.000 0.286 162 L C -1.442 175.441 176.870 0.021 0.000 0.708 162 L CA 0.206 55.059 54.840 0.022 0.000 1.158 162 L CB 1.025 43.103 42.059 0.032 0.000 1.666 162 L HN 0.724 nan 8.230 nan 0.000 0.340 163 T N -2.868 111.691 114.554 0.008 0.000 2.649 163 T HA 0.150 4.500 4.350 0.000 0.000 0.287 163 T C -0.836 173.831 174.700 -0.056 0.000 1.933 163 T CA 0.020 62.121 62.100 0.002 0.000 0.943 163 T CB 0.725 69.572 68.868 -0.035 0.000 2.078 163 T HN 0.630 nan 8.240 nan 0.000 0.455 164 S N 1.415 117.048 115.700 -0.113 0.000 3.965 164 S HA 0.468 4.938 4.470 0.000 0.000 0.195 164 S C -1.788 172.547 174.600 -0.441 0.000 1.449 164 S CA -0.803 57.197 58.200 -0.334 0.000 0.965 164 S CB -0.856 61.946 63.200 -0.664 0.000 1.459 164 S HN 0.751 nan 8.310 nan 0.000 0.476 165 P HA 0.465 nan 4.420 nan 0.000 0.329 165 P C -0.227 176.632 177.300 -0.736 0.000 1.319 165 P CA -0.303 62.567 63.100 -0.383 0.000 0.742 165 P CB 0.507 32.123 31.700 -0.141 0.000 1.564 166 F N -3.059 116.902 119.950 0.017 0.000 1.929 166 F HA 0.331 4.858 4.527 0.000 0.000 0.225 166 F C 0.947 176.753 175.800 0.010 0.000 1.281 166 F CA 0.093 58.100 58.000 0.012 0.000 1.209 166 F CB -0.905 38.100 39.000 0.008 0.000 2.051 166 F HN 0.361 nan 8.300 nan 0.000 0.109 167 G N 1.801 110.766 108.800 0.274 0.000 2.310 167 G HA2 0.201 4.161 3.960 0.000 0.000 0.235 167 G HA3 0.201 4.161 3.960 0.000 0.000 0.235 167 G C -0.043 174.924 174.900 0.112 0.000 0.339 167 G CA 0.648 45.837 45.100 0.149 0.000 1.058 167 G HN 0.811 nan 8.290 nan 0.000 0.460 168 G N 0.261 109.126 108.800 0.108 0.000 2.495 168 G HA2 0.859 4.820 3.960 0.000 0.000 0.318 168 G HA3 0.859 4.820 3.960 0.000 0.000 0.318 168 G C 0.408 175.339 174.900 0.052 0.000 1.257 168 G CA -0.064 45.086 45.100 0.083 0.000 0.962 168 G HN 2.018 nan 8.290 nan 0.000 0.483 169 G N 1.953 110.776 108.800 0.038 0.000 3.002 169 G HA2 0.097 4.057 3.960 0.000 0.000 0.224 169 G HA3 0.097 4.057 3.960 0.000 0.000 0.224 169 G C -1.324 173.590 174.900 0.023 0.000 1.013 169 G CA -0.027 45.088 45.100 0.026 0.000 1.200 169 G HN 0.822 nan 8.290 nan 0.000 0.589 170 P HA 0.893 nan 4.420 nan 0.000 0.333 170 P C -2.573 174.735 177.300 0.013 0.000 1.370 170 P CA -0.459 62.651 63.100 0.017 0.000 0.851 170 P CB 0.337 32.047 31.700 0.017 0.000 2.082 171 P HA 0.014 nan 4.420 nan 0.000 0.535 171 P C -0.218 177.086 177.300 0.008 0.000 0.726 171 P CA 0.390 63.495 63.100 0.009 0.000 2.508 171 P CB -1.193 30.512 31.700 0.008 0.000 1.144 172 G N 0.569 109.374 108.800 0.007 0.000 2.768 172 G HA2 0.018 3.978 3.960 0.000 0.000 0.201 172 G HA3 0.018 3.978 3.960 0.000 0.000 0.201 172 G C 1.318 176.221 174.900 0.006 0.000 1.089 172 G CA 0.551 45.655 45.100 0.007 0.000 0.787 172 G HN 0.280 nan 8.290 nan 0.000 0.547 173 R N -0.092 120.411 120.500 0.005 0.000 2.349 173 R HA -0.311 4.029 4.340 0.000 0.000 0.195 173 R C 2.218 178.521 176.300 0.004 0.000 1.031 173 R CA 2.606 58.709 56.100 0.005 0.000 0.274 173 R CB -1.616 28.687 30.300 0.004 0.000 0.636 173 R HN 0.195 nan 8.270 nan 0.000 0.234 174 V N 1.505 121.421 119.914 0.004 0.000 2.278 174 V HA -0.328 3.792 4.120 0.000 0.000 0.251 174 V C 2.420 178.517 176.094 0.004 0.000 1.062 174 V CA 2.554 64.856 62.300 0.004 0.000 1.038 174 V CB -0.581 31.244 31.823 0.004 0.000 0.646 174 V HN 0.425 nan 8.190 nan 0.000 0.447 175 K N -0.705 119.697 120.400 0.004 0.000 2.057 175 K HA -0.169 4.151 4.320 0.000 0.000 0.207 175 K C 2.450 179.052 176.600 0.004 0.000 1.049 175 K CA 1.054 57.344 56.287 0.004 0.000 0.931 175 K CB -0.294 32.209 32.500 0.005 0.000 0.714 175 K HN 0.185 nan 8.250 nan 0.000 0.440 176 R N 1.845 122.347 120.500 0.004 0.000 2.096 176 R HA -0.058 4.282 4.340 0.000 0.000 0.235 176 R C 1.910 178.211 176.300 0.003 0.000 1.127 176 R CA 1.435 57.537 56.100 0.003 0.000 0.968 176 R CB -0.186 30.116 30.300 0.003 0.000 0.861 176 R HN 0.219 nan 8.270 nan 0.000 0.440 177 K N 0.103 120.505 120.400 0.003 0.000 2.097 177 K HA -0.083 4.237 4.320 0.000 0.000 0.206 177 K C 1.537 178.139 176.600 0.002 0.000 1.049 177 K CA 1.458 57.746 56.287 0.003 0.000 0.933 177 K CB -0.216 32.286 32.500 0.003 0.000 0.717 177 K HN 0.377 nan 8.250 nan 0.000 0.442 178 N N 0.655 119.357 118.700 0.003 0.000 2.635 178 N HA -0.134 4.606 4.740 0.000 0.000 0.191 178 N C 0.978 176.490 175.510 0.003 0.000 1.155 178 N CA 0.391 53.443 53.050 0.003 0.000 0.927 178 N CB 0.160 38.648 38.487 0.003 0.000 0.976 178 N HN 0.285 nan 8.380 nan 0.000 0.448 179 Q N -1.185 118.616 119.800 0.003 0.000 2.101 179 Q HA 0.157 4.497 4.340 0.000 0.000 0.236 179 Q C 1.329 177.330 176.000 0.002 0.000 0.772 179 Q CA -0.169 55.636 55.803 0.002 0.000 0.944 179 Q CB 0.620 29.359 28.738 0.003 0.000 1.171 179 Q HN -0.001 nan 8.270 nan 0.000 0.463 180 K N 1.345 121.746 120.400 0.002 0.000 2.128 180 K HA 0.014 4.334 4.320 0.000 0.000 0.202 180 K C 1.853 178.454 176.600 0.002 0.000 1.050 180 K CA 0.820 57.108 56.287 0.002 0.000 0.966 180 K CB 0.369 32.870 32.500 0.002 0.000 0.759 180 K HN -0.078 nan 8.250 nan 0.000 0.454 181 K N 0.907 121.308 120.400 0.002 0.000 2.062 181 K HA -0.010 4.310 4.320 0.000 0.000 0.205 181 K C 1.848 178.449 176.600 0.002 0.000 1.051 181 K CA 1.226 57.514 56.287 0.002 0.000 0.941 181 K CB -0.049 32.452 32.500 0.002 0.000 0.719 181 K HN 0.067 nan 8.250 nan 0.000 0.440 182 A N 0.711 123.532 122.820 0.002 0.000 1.873 182 A HA -0.064 4.256 4.320 0.000 0.000 0.215 182 A C 2.184 179.769 177.584 0.002 0.000 1.186 182 A CA 1.890 53.928 52.037 0.002 0.000 0.616 182 A CB -0.596 18.405 19.000 0.002 0.000 0.823 182 A HN 0.383 nan 8.150 nan 0.000 0.442 183 S N 0.206 115.907 115.700 0.002 0.000 2.507 183 S HA 0.131 4.601 4.470 0.000 0.000 0.235 183 S C 1.305 175.906 174.600 0.001 0.000 0.988 183 S CA 0.315 58.516 58.200 0.002 0.000 0.944 183 S CB -0.557 62.644 63.200 0.002 0.000 0.762 183 S HN 0.792 nan 8.310 nan 0.000 0.526 184 G N 0.912 109.712 108.800 0.001 0.000 2.631 184 G HA2 0.450 4.410 3.960 0.000 0.000 0.271 184 G HA3 0.450 4.410 3.960 0.000 0.000 0.271 184 G C 0.483 175.384 174.900 0.001 0.000 1.302 184 G CA -0.272 44.829 45.100 0.001 0.000 1.002 184 G HN 0.416 nan 8.290 nan 0.000 0.519 185 G N -1.270 107.531 108.800 0.001 0.000 2.647 185 G HA2 0.469 4.429 3.960 0.000 0.000 0.234 185 G HA3 0.469 4.429 3.960 0.000 0.000 0.234 185 G C 0.826 175.726 174.900 0.001 0.000 1.252 185 G CA 0.383 45.484 45.100 0.001 0.000 0.846 185 G HN 0.829 nan 8.290 nan 0.000 0.589 186 G N -1.342 107.458 108.800 0.001 0.000 2.570 186 G HA2 0.527 4.487 3.960 0.000 0.000 0.276 186 G HA3 0.527 4.487 3.960 0.000 0.000 0.276 186 G C 1.183 176.084 174.900 0.001 0.000 1.346 186 G CA 0.316 45.417 45.100 0.001 0.000 1.034 186 G HN 2.043 nan 8.290 nan 0.000 0.512 187 G N -1.454 107.346 108.800 0.001 0.000 2.179 187 G HA2 -0.073 3.887 3.960 0.000 0.000 0.220 187 G HA3 -0.073 3.887 3.960 0.000 0.000 0.220 187 G C -0.126 174.775 174.900 0.001 0.000 0.990 187 G CA 0.839 45.939 45.100 0.001 0.000 0.646 187 G HN 1.419 nan 8.290 nan 0.000 0.517 188 D N -2.122 118.279 120.400 0.001 0.000 2.857 188 D HA 0.622 5.262 4.640 0.000 0.000 0.227 188 D C 0.366 176.667 176.300 0.001 0.000 1.192 188 D CA -0.105 53.896 54.000 0.001 0.000 0.857 188 D CB 1.371 42.172 40.800 0.001 0.000 1.645 188 D HN 0.921 nan 8.370 nan 0.000 0.482 189 G N -0.246 108.555 108.800 0.001 0.000 5.580 189 G HA2 0.489 4.449 3.960 0.000 0.000 0.197 189 G HA3 0.489 4.449 3.960 0.000 0.000 0.197 189 G C 0.271 175.171 174.900 0.001 0.000 0.741 189 G CA 0.312 45.412 45.100 0.001 0.000 0.692 189 G HN 1.117 nan 8.290 nan 0.000 0.300 190 E N -1.699 118.501 120.200 0.001 0.000 2.305 190 E HA 0.243 4.593 4.350 0.000 0.000 0.242 190 E C -0.063 176.537 176.600 0.001 0.000 1.143 190 E CA 1.747 58.148 56.400 0.001 0.000 0.716 190 E CB -2.552 nan 29.700 nan 0.000 1.255 190 E HN 2.197 nan 8.360 nan 0.000 0.391 191 E N -0.904 119.296 120.200 0.001 0.000 2.073 191 E HA 0.709 5.059 4.350 0.000 0.000 0.269 191 E C 0.679 177.279 176.600 0.000 0.000 0.917 191 E CA 0.772 57.172 56.400 0.001 0.000 0.757 191 E CB 0.345 nan 29.700 nan 0.000 1.111 191 E HN 1.603 nan 8.360 nan 0.000 0.410 192 E N 0.939 121.139 120.200 0.000 0.000 2.502 192 E HA 0.267 4.617 4.350 0.000 0.000 0.194 192 E C 0.943 177.543 176.600 0.000 0.000 1.062 192 E CA 0.554 56.954 56.400 0.000 0.000 0.867 192 E CB -1.187 nan 29.700 nan 0.000 0.888 192 E HN 1.080 nan 8.360 nan 0.000 0.510 193 D N -0.395 120.005 120.400 0.000 0.000 2.515 193 D HA 0.415 5.055 4.640 0.000 0.000 0.232 193 D C 0.276 176.576 176.300 0.000 0.000 1.157 193 D CA 0.713 54.713 54.000 0.000 0.000 0.871 193 D CB -0.043 nan 40.800 nan 0.000 1.200 193 D HN 0.952 nan 8.370 nan 0.000 0.466 194 E N 0.127 120.328 120.200 0.000 0.000 2.378 194 E HA 0.612 4.962 4.350 0.000 0.000 0.282 194 E C 0.264 176.864 176.600 0.000 0.000 0.910 194 E CA 0.171 56.571 56.400 0.000 0.000 0.816 194 E CB -0.156 nan 29.700 nan 0.000 1.359 194 E HN 1.452 nan 8.360 nan 0.000 0.397 195 E N 0.000 120.200 120.200 0.000 0.000 2.725 195 E HA 0.000 4.350 4.350 0.000 0.000 0.291 195 E CA 0.000 56.400 56.400 0.000 0.000 0.976 195 E CB 0.000 nan 29.700 nan 0.000 0.812 195 E HN 0.000 nan 8.360 nan 0.000 0.440