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 2xee_1_C DATA FIRST_RESID 13 DATA SEQUENCE DLGKKLLEAA RAGQDDEVRI LMANGADVNA KDKDGYTPLH LAAREGHLEI DATA SEQUENCE VEVLLKAGAD VNAKDKDGYT PLHLAAREGH LEIVEVLLKA GADVNAKDKD DATA SEQUENCE GYTPLHLAAR EGHLEIVEVL LKAGADVNAQ DKFGKTPFDL AIDNGNEDIA DATA SEQUENCE EVLQKAA 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 13 D HA 0.000 nan 4.640 nan 0.000 0.175 13 D C 0.000 176.304 176.300 0.007 0.000 2.045 13 D CA 0.000 54.004 54.000 0.007 0.000 0.868 13 D CB 0.000 40.805 40.800 0.008 0.000 0.688 14 L N 0.073 121.300 121.223 0.007 0.000 2.217 14 L HA 0.161 4.501 4.340 -0.000 0.000 0.211 14 L C 2.391 179.267 176.870 0.009 0.000 1.107 14 L CA 1.675 56.519 54.840 0.006 0.000 0.783 14 L CB -0.701 41.361 42.059 0.005 0.000 0.919 14 L HN 0.669 nan 8.230 nan 0.000 0.442 15 G N 0.561 109.369 108.800 0.013 0.000 2.453 15 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.215 15 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.215 15 G C 1.611 176.524 174.900 0.021 0.000 1.201 15 G CA 0.935 46.046 45.100 0.019 0.000 0.784 15 G HN 0.177 nan 8.290 nan 0.000 0.545 16 K N 0.960 121.372 120.400 0.019 0.000 2.044 16 K HA -0.102 4.218 4.320 -0.000 0.000 0.210 16 K C 2.407 179.015 176.600 0.014 0.000 1.049 16 K CA 1.746 58.044 56.287 0.020 0.000 0.927 16 K CB -0.332 32.178 32.500 0.016 0.000 0.713 16 K HN 0.319 nan 8.250 nan 0.000 0.443 17 K N 0.165 120.570 120.400 0.008 0.000 2.103 17 K HA -0.121 4.199 4.320 -0.000 0.000 0.207 17 K C 2.132 178.731 176.600 -0.002 0.000 1.048 17 K CA 1.426 57.713 56.287 0.001 0.000 0.930 17 K CB -0.252 32.247 32.500 -0.001 0.000 0.716 17 K HN 0.182 nan 8.250 nan 0.000 0.444 18 L N 1.105 122.330 121.223 0.003 0.000 2.056 18 L HA -0.184 4.156 4.340 -0.000 0.000 0.207 18 L C 2.171 179.044 176.870 0.005 0.000 1.078 18 L CA 1.224 56.065 54.840 0.002 0.000 0.749 18 L CB -0.180 41.885 42.059 0.010 0.000 0.901 18 L HN 0.234 nan 8.230 nan 0.000 0.433 19 L N -0.328 120.906 121.223 0.018 0.000 1.994 19 L HA -0.264 4.075 4.340 -0.000 0.000 0.208 19 L C 2.566 179.440 176.870 0.007 0.000 1.071 19 L CA 1.623 56.479 54.840 0.027 0.000 0.745 19 L CB -0.621 41.466 42.059 0.046 0.000 0.892 19 L HN 0.278 nan 8.230 nan 0.000 0.431 20 E N 0.555 120.757 120.200 0.003 0.000 2.118 20 E HA -0.229 4.121 4.350 -0.000 0.000 0.195 20 E C 2.017 178.600 176.600 -0.029 0.000 0.992 20 E CA 1.676 58.071 56.400 -0.009 0.000 0.804 20 E CB -0.098 29.599 29.700 -0.005 0.000 0.741 20 E HN 0.393 nan 8.360 nan 0.000 0.458 21 A N 0.585 123.385 122.820 -0.034 0.000 1.929 21 A HA 0.128 4.447 4.320 -0.000 0.000 0.216 21 A C 2.437 179.965 177.584 -0.094 0.000 1.176 21 A CA 1.648 53.650 52.037 -0.060 0.000 0.628 21 A CB -0.908 18.063 19.000 -0.048 0.000 0.816 21 A HN 0.395 nan 8.150 nan 0.000 0.444 22 A N 0.116 122.898 122.820 -0.063 0.000 1.902 22 A HA -0.183 4.137 4.320 -0.000 0.000 0.217 22 A C 2.259 179.799 177.584 -0.074 0.000 1.181 22 A CA 1.845 53.843 52.037 -0.065 0.000 0.623 22 A CB -0.481 18.511 19.000 -0.013 0.000 0.818 22 A HN 0.587 nan 8.150 nan 0.000 0.443 23 R N -0.433 120.043 120.500 -0.040 0.000 2.073 23 R HA 0.006 4.346 4.340 -0.000 0.000 0.229 23 R C 2.238 178.527 176.300 -0.017 0.000 1.120 23 R CA 1.393 57.492 56.100 -0.001 0.000 0.967 23 R CB -0.442 29.847 30.300 -0.017 0.000 0.862 23 R HN 0.373 nan 8.270 nan 0.000 0.436 24 A N 0.058 122.828 122.820 -0.084 0.000 1.972 24 A HA 0.068 4.388 4.320 -0.000 0.000 0.219 24 A C 1.468 178.900 177.584 -0.253 0.000 1.169 24 A CA 1.354 53.334 52.037 -0.095 0.000 0.635 24 A CB -0.622 18.332 19.000 -0.077 0.000 0.810 24 A HN 0.685 nan 8.150 nan 0.000 0.446 25 G N -1.099 107.381 108.800 -0.533 0.000 2.288 25 G HA2 -0.130 3.830 3.960 -0.000 0.000 0.205 25 G HA3 -0.130 3.830 3.960 -0.000 0.000 0.205 25 G C -0.370 174.309 174.900 -0.369 0.000 1.071 25 G CA 0.030 44.580 45.100 -0.916 0.000 0.788 25 G HN 0.502 nan 8.290 nan 0.000 0.491 26 Q N 0.773 120.429 119.800 -0.239 0.000 2.655 26 Q HA 0.264 4.604 4.340 -0.000 0.000 0.228 26 Q C 0.548 176.485 176.000 -0.105 0.000 1.186 26 Q CA -0.563 55.161 55.803 -0.132 0.000 1.004 26 Q CB 1.039 29.721 28.738 -0.092 0.000 1.242 26 Q HN 0.371 nan 8.270 nan 0.000 0.558 27 D N 2.032 122.376 120.400 -0.093 0.000 2.127 27 D HA -0.213 4.427 4.640 -0.000 0.000 0.190 27 D C 0.990 177.264 176.300 -0.045 0.000 1.000 27 D CA 1.560 55.523 54.000 -0.062 0.000 0.839 27 D CB 0.298 41.072 40.800 -0.043 0.000 0.955 27 D HN 0.421 nan 8.370 nan 0.000 0.446 28 D N 0.983 121.360 120.400 -0.038 0.000 2.103 28 D HA -0.169 4.471 4.640 -0.000 0.000 0.190 28 D C 1.944 178.227 176.300 -0.028 0.000 0.997 28 D CA 0.961 54.944 54.000 -0.028 0.000 0.833 28 D CB -0.463 40.323 40.800 -0.024 0.000 0.961 28 D HN 0.427 nan 8.370 nan 0.000 0.447 29 E N 0.316 120.496 120.200 -0.033 0.000 2.130 29 E HA -0.133 4.217 4.350 -0.000 0.000 0.196 29 E C 2.323 178.906 176.600 -0.028 0.000 0.998 29 E CA 0.620 57.002 56.400 -0.030 0.000 0.806 29 E CB 0.037 29.716 29.700 -0.034 0.000 0.738 29 E HN 0.122 nan 8.360 nan 0.000 0.459 30 V N 1.048 120.941 119.914 -0.036 0.000 2.427 30 V HA -0.229 3.891 4.120 -0.000 0.000 0.248 30 V C 2.220 178.301 176.094 -0.020 0.000 1.051 30 V CA 1.609 63.891 62.300 -0.030 0.000 1.048 30 V CB -0.419 31.381 31.823 -0.039 0.000 0.666 30 V HN 0.195 nan 8.190 nan 0.000 0.456 31 R N -0.555 119.932 120.500 -0.020 0.000 2.062 31 R HA -0.074 4.266 4.340 -0.000 0.000 0.229 31 R C 2.226 178.519 176.300 -0.012 0.000 1.128 31 R CA 1.396 57.487 56.100 -0.015 0.000 0.960 31 R CB -0.445 29.846 30.300 -0.015 0.000 0.855 31 R HN 0.344 nan 8.270 nan 0.000 0.432 32 I N 1.193 121.755 120.570 -0.013 0.000 2.099 32 I HA -0.298 3.872 4.170 -0.000 0.000 0.239 32 I C 2.288 178.400 176.117 -0.008 0.000 1.066 32 I CA 1.566 62.859 61.300 -0.010 0.000 1.324 32 I CB -0.432 37.561 38.000 -0.011 0.000 1.037 32 I HN 0.100 nan 8.210 nan 0.000 0.401 33 L N -1.312 119.906 121.223 -0.009 0.000 2.079 33 L HA -0.273 4.067 4.340 -0.000 0.000 0.210 33 L C 2.529 179.397 176.870 -0.004 0.000 1.081 33 L CA 1.258 56.094 54.840 -0.006 0.000 0.752 33 L CB -0.546 41.509 42.059 -0.007 0.000 0.896 33 L HN 0.303 nan 8.230 nan 0.000 0.433 34 M N 0.004 119.601 119.600 -0.005 0.000 2.065 34 M HA -0.204 4.276 4.480 -0.000 0.000 0.259 34 M C 2.335 178.634 176.300 -0.002 0.000 1.069 34 M CA 2.229 57.528 55.300 -0.003 0.000 1.110 34 M CB -0.457 32.140 32.600 -0.004 0.000 1.328 34 M HN 0.213 nan 8.290 nan 0.000 0.405 35 A N -0.252 122.566 122.820 -0.003 0.000 1.933 35 A HA -0.171 4.149 4.320 -0.000 0.000 0.218 35 A C 1.849 179.433 177.584 -0.001 0.000 1.175 35 A CA 2.053 54.089 52.037 -0.002 0.000 0.628 35 A CB -1.017 17.981 19.000 -0.003 0.000 0.814 35 A HN 0.641 nan 8.150 nan 0.000 0.444 36 N N -0.738 117.961 118.700 -0.002 0.000 2.453 36 N HA 0.115 4.855 4.740 -0.000 0.000 0.183 36 N C 0.997 176.508 175.510 0.001 0.000 1.041 36 N CA 1.253 54.303 53.050 -0.001 0.000 0.900 36 N CB 0.019 38.505 38.487 -0.001 0.000 0.961 36 N HN 0.729 nan 8.380 nan 0.000 0.443 37 G N -1.170 107.631 108.800 0.001 0.000 2.237 37 G HA2 -0.035 3.924 3.960 -0.000 0.000 0.153 37 G HA3 -0.035 3.924 3.960 -0.000 0.000 0.153 37 G C -0.093 174.810 174.900 0.005 0.000 1.039 37 G CA -0.130 44.972 45.100 0.003 0.000 0.719 37 G HN 0.517 nan 8.290 nan 0.000 0.491 38 A N -0.036 122.787 122.820 0.005 0.000 2.371 38 A HA 0.593 4.912 4.320 -0.000 0.000 0.257 38 A C 0.362 177.952 177.584 0.010 0.000 1.089 38 A CA 0.244 52.285 52.037 0.007 0.000 0.794 38 A CB 0.576 19.579 19.000 0.005 0.000 1.029 38 A HN 0.511 nan 8.150 nan 0.000 0.488 39 D N 1.772 122.181 120.400 0.014 0.000 2.338 39 D HA 0.224 4.863 4.640 -0.000 0.000 0.255 39 D C 1.350 177.663 176.300 0.022 0.000 1.237 39 D CA 0.127 54.138 54.000 0.018 0.000 0.883 39 D CB 0.775 41.587 40.800 0.021 0.000 1.087 39 D HN 0.243 nan 8.370 nan 0.000 0.485 40 V N 2.394 122.320 119.914 0.020 0.000 2.594 40 V HA -0.113 4.007 4.120 -0.000 0.000 0.253 40 V C 0.982 177.096 176.094 0.034 0.000 1.069 40 V CA 1.058 63.371 62.300 0.022 0.000 1.082 40 V CB -0.565 31.267 31.823 0.015 0.000 0.680 40 V HN 0.457 nan 8.190 nan 0.000 0.469 41 N N 1.294 120.016 118.700 0.037 0.000 2.453 41 N HA 0.492 5.232 4.740 -0.000 0.000 0.270 41 N C 0.209 175.754 175.510 0.058 0.000 1.195 41 N CA 0.448 53.529 53.050 0.051 0.000 0.902 41 N CB 0.725 39.238 38.487 0.043 0.000 1.186 41 N HN 0.595 nan 8.380 nan 0.000 0.510 42 A N 0.683 123.537 122.820 0.057 0.000 2.409 42 A HA 0.294 4.613 4.320 -0.000 0.000 0.262 42 A C 0.500 178.130 177.584 0.076 0.000 1.113 42 A CA -0.104 51.966 52.037 0.055 0.000 0.790 42 A CB 0.791 19.817 19.000 0.044 0.000 1.046 42 A HN 0.120 nan 8.150 nan 0.000 0.496 43 K N 1.354 121.793 120.400 0.064 0.000 2.118 43 K HA 0.370 4.689 4.320 -0.000 0.000 0.254 43 K C -0.486 176.150 176.600 0.060 0.000 0.961 43 K CA -0.729 55.599 56.287 0.068 0.000 0.876 43 K CB 1.138 33.661 32.500 0.038 0.000 1.077 43 K HN 0.888 nan 8.250 nan 0.000 0.440 44 D N 0.597 121.043 120.400 0.075 0.000 2.511 44 D HA 0.020 4.660 4.640 -0.000 0.000 0.283 44 D C 0.544 176.864 176.300 0.035 0.000 1.198 44 D CA -0.340 53.702 54.000 0.070 0.000 1.097 44 D CB 0.178 41.050 40.800 0.119 0.000 1.160 44 D HN 0.457 nan 8.370 nan 0.000 0.589 45 K N -1.385 119.037 120.400 0.037 0.000 2.486 45 K HA 0.046 4.366 4.320 -0.000 0.000 0.194 45 K C -0.019 176.568 176.600 -0.021 0.000 1.033 45 K CA 0.668 56.961 56.287 0.010 0.000 1.004 45 K CB 0.010 32.522 32.500 0.020 0.000 0.798 45 K HN 0.107 nan 8.250 nan 0.000 0.495 46 D N 0.179 120.556 120.400 -0.038 0.000 2.398 46 D HA 0.102 4.741 4.640 -0.000 0.000 0.210 46 D C 0.896 176.978 176.300 -0.363 0.000 1.094 46 D CA 0.700 54.594 54.000 -0.175 0.000 0.839 46 D CB 1.093 41.812 40.800 -0.134 0.000 0.963 46 D HN 0.411 nan 8.370 nan 0.000 0.506 47 G N 0.414 109.080 108.800 -0.223 0.000 2.157 47 G HA2 -0.284 3.675 3.960 -0.000 0.000 0.239 47 G HA3 -0.284 3.675 3.960 -0.000 0.000 0.239 47 G C -0.127 174.639 174.900 -0.222 0.000 0.982 47 G CA -0.397 44.576 45.100 -0.210 0.000 0.650 47 G HN 0.222 nan 8.290 nan 0.000 0.527 48 Y N 1.935 122.184 120.300 -0.084 0.000 2.411 48 Y HA 0.484 5.034 4.550 -0.000 0.000 0.333 48 Y C 1.479 177.432 175.900 0.089 0.000 1.186 48 Y CA 0.379 58.418 58.100 -0.100 0.000 1.381 48 Y CB 0.918 39.353 38.460 -0.042 0.000 1.273 48 Y HN 0.312 nan 8.280 nan 0.000 0.546 49 T N 0.057 114.924 114.554 0.521 0.000 2.943 49 T HA 0.333 4.683 4.350 -0.000 0.000 0.284 49 T C -2.148 172.708 174.700 0.259 0.000 1.015 49 T CA -2.475 59.834 62.100 0.348 0.000 1.042 49 T CB 1.882 70.931 68.868 0.303 0.000 1.055 49 T HN 0.252 nan 8.240 nan 0.000 0.500 50 P HA -0.054 nan 4.420 nan 0.000 0.218 50 P C 1.450 178.788 177.300 0.064 0.000 1.146 50 P CA 0.293 63.442 63.100 0.082 0.000 0.813 50 P CB 0.003 31.731 31.700 0.047 0.000 0.778 51 L N -1.591 119.660 121.223 0.047 0.000 2.109 51 L HA -0.114 4.225 4.340 -0.000 0.000 0.207 51 L C 2.130 178.983 176.870 -0.028 0.000 1.086 51 L CA 1.913 56.740 54.840 -0.021 0.000 0.760 51 L CB -1.271 40.740 42.059 -0.081 0.000 0.910 51 L HN 0.021 nan 8.230 nan 0.000 0.437 52 H N -0.918 118.199 119.070 0.080 0.000 2.270 52 H HA -0.129 4.426 4.556 -0.001 0.000 0.299 52 H C 2.161 177.480 175.328 -0.016 0.000 1.077 52 H CA 2.325 58.427 56.048 0.089 0.000 1.294 52 H CB -0.241 29.669 29.762 0.247 0.000 1.371 52 H HN 0.245 nan 8.280 nan 0.000 0.491 53 L N -0.188 121.087 121.223 0.087 0.000 2.191 53 L HA -0.144 4.195 4.340 -0.000 0.000 0.212 53 L C 2.647 179.531 176.870 0.023 0.000 1.103 53 L CA 0.767 55.590 54.840 -0.029 0.000 0.769 53 L CB -0.435 41.603 42.059 -0.034 0.000 0.908 53 L HN 0.354 nan 8.230 nan 0.000 0.438 54 A N 0.042 122.888 122.820 0.044 0.000 1.898 54 A HA 0.026 4.346 4.320 -0.000 0.000 0.214 54 A C 2.528 180.091 177.584 -0.035 0.000 1.183 54 A CA 1.263 53.340 52.037 0.067 0.000 0.622 54 A CB -0.521 18.504 19.000 0.043 0.000 0.824 54 A HN 0.336 nan 8.150 nan 0.000 0.444 55 A N -0.386 122.410 122.820 -0.039 0.000 1.969 55 A HA -0.083 4.237 4.320 -0.000 0.000 0.218 55 A C 2.226 179.778 177.584 -0.054 0.000 1.169 55 A CA 1.514 53.513 52.037 -0.063 0.000 0.635 55 A CB -0.416 18.572 19.000 -0.021 0.000 0.810 55 A HN 0.534 nan 8.150 nan 0.000 0.445 56 R N -0.385 120.096 120.500 -0.031 0.000 2.057 56 R HA -0.075 4.264 4.340 -0.000 0.000 0.229 56 R C 1.560 177.840 176.300 -0.035 0.000 1.136 56 R CA 1.339 57.434 56.100 -0.008 0.000 0.952 56 R CB -0.190 30.077 30.300 -0.056 0.000 0.848 56 R HN 0.360 nan 8.270 nan 0.000 0.430 57 E N -0.293 119.829 120.200 -0.130 0.000 2.347 57 E HA -0.015 4.335 4.350 -0.000 0.000 0.196 57 E C 0.573 176.802 176.600 -0.619 0.000 1.008 57 E CA 0.960 57.219 56.400 -0.235 0.000 0.852 57 E CB 0.134 29.778 29.700 -0.093 0.000 0.783 57 E HN 0.653 nan 8.360 nan 0.000 0.505 58 G N 2.334 110.640 108.800 -0.823 0.000 2.370 58 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.268 58 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.268 58 G C -0.400 174.026 174.900 -0.789 0.000 1.122 58 G CA -0.241 44.094 45.100 -1.275 0.000 0.963 58 G HN 0.284 nan 8.290 nan 0.000 0.500 59 H N 0.305 119.215 119.070 -0.266 0.000 2.572 59 H HA 0.278 4.834 4.556 -0.001 0.000 0.248 59 H C 1.509 176.763 175.328 -0.122 0.000 1.397 59 H CA -0.386 55.570 56.048 -0.152 0.000 1.319 59 H CB 1.140 30.838 29.762 -0.107 0.000 1.452 59 H HN 0.284 nan 8.280 nan 0.000 0.535 60 L N 2.424 123.622 121.223 -0.042 0.000 2.043 60 L HA -0.201 4.139 4.340 -0.000 0.000 0.212 60 L C 2.284 179.150 176.870 -0.007 0.000 1.075 60 L CA 1.984 56.803 54.840 -0.035 0.000 0.752 60 L CB -0.251 41.787 42.059 -0.034 0.000 0.891 60 L HN 0.551 nan 8.230 nan 0.000 0.432 61 E N -0.512 119.692 120.200 0.008 0.000 2.077 61 E HA -0.228 4.121 4.350 -0.000 0.000 0.193 61 E C 2.213 178.812 176.600 -0.002 0.000 0.989 61 E CA 1.768 58.169 56.400 0.002 0.000 0.800 61 E CB -0.223 29.478 29.700 0.001 0.000 0.746 61 E HN 0.666 nan 8.360 nan 0.000 0.452 62 I N 0.489 121.062 120.570 0.005 0.000 2.286 62 I HA -0.231 3.938 4.170 -0.000 0.000 0.248 62 I C 2.346 178.461 176.117 -0.004 0.000 1.115 62 I CA 0.509 61.805 61.300 -0.007 0.000 1.392 62 I CB -0.255 37.736 38.000 -0.016 0.000 1.065 62 I HN 0.066 nan 8.210 nan 0.000 0.418 63 V N 1.169 121.082 119.914 -0.001 0.000 2.287 63 V HA -0.293 3.827 4.120 -0.000 0.000 0.248 63 V C 2.403 178.490 176.094 -0.013 0.000 1.053 63 V CA 2.081 64.373 62.300 -0.012 0.000 1.027 63 V CB -0.721 31.088 31.823 -0.023 0.000 0.646 63 V HN 0.461 nan 8.190 nan 0.000 0.447 64 E N -0.246 119.948 120.200 -0.011 0.000 2.072 64 E HA -0.161 4.189 4.350 -0.000 0.000 0.191 64 E C 2.266 178.861 176.600 -0.008 0.000 0.985 64 E CA 1.358 57.752 56.400 -0.010 0.000 0.801 64 E CB -0.270 29.425 29.700 -0.009 0.000 0.750 64 E HN 0.431 nan 8.360 nan 0.000 0.452 65 V N 1.614 121.523 119.914 -0.009 0.000 2.332 65 V HA -0.265 3.854 4.120 -0.000 0.000 0.248 65 V C 2.265 178.355 176.094 -0.007 0.000 1.055 65 V CA 1.559 63.854 62.300 -0.008 0.000 1.038 65 V CB -0.401 31.416 31.823 -0.011 0.000 0.651 65 V HN 0.258 nan 8.190 nan 0.000 0.450 66 L N -1.107 120.112 121.223 -0.007 0.000 2.056 66 L HA -0.138 4.202 4.340 -0.000 0.000 0.207 66 L C 2.363 179.230 176.870 -0.005 0.000 1.078 66 L CA 1.294 56.131 54.840 -0.004 0.000 0.749 66 L CB -0.496 41.560 42.059 -0.004 0.000 0.901 66 L HN 0.279 nan 8.230 nan 0.000 0.433 67 L N -0.288 120.930 121.223 -0.008 0.000 2.083 67 L HA -0.209 4.130 4.340 -0.000 0.000 0.209 67 L C 2.609 179.476 176.870 -0.004 0.000 1.083 67 L CA 1.349 56.185 54.840 -0.008 0.000 0.752 67 L CB -0.387 41.666 42.059 -0.010 0.000 0.899 67 L HN 0.203 nan 8.230 nan 0.000 0.433 68 K N -0.083 120.315 120.400 -0.004 0.000 2.148 68 K HA -0.088 4.231 4.320 -0.000 0.000 0.204 68 K C 1.893 178.492 176.600 -0.001 0.000 1.050 68 K CA 1.195 57.481 56.287 -0.003 0.000 0.942 68 K CB -0.142 32.356 32.500 -0.004 0.000 0.724 68 K HN 0.266 nan 8.250 nan 0.000 0.446 69 A N 0.449 123.269 122.820 -0.001 0.000 2.238 69 A HA 0.176 4.496 4.320 -0.000 0.000 0.208 69 A C 1.061 178.647 177.584 0.003 0.000 1.177 69 A CA 0.747 52.784 52.037 0.001 0.000 0.804 69 A CB -0.252 18.748 19.000 0.001 0.000 0.823 69 A HN 0.387 nan 8.150 nan 0.000 0.482 70 G N -1.593 107.208 108.800 0.002 0.000 2.203 70 G HA2 0.169 4.129 3.960 -0.000 0.000 0.231 70 G HA3 0.169 4.129 3.960 -0.000 0.000 0.231 70 G C 0.169 175.072 174.900 0.006 0.000 1.058 70 G CA 0.139 45.241 45.100 0.004 0.000 0.781 70 G HN 1.522 nan 8.290 nan 0.000 0.496 71 A N 0.222 123.045 122.820 0.004 0.000 2.362 71 A HA 0.568 4.887 4.320 -0.000 0.000 0.276 71 A C 0.554 178.139 177.584 0.001 0.000 1.153 71 A CA 0.256 52.296 52.037 0.006 0.000 0.813 71 A CB 0.508 19.509 19.000 0.003 0.000 1.081 71 A HN 0.636 nan 8.150 nan 0.000 0.507 72 D N 2.288 122.694 120.400 0.009 0.000 2.581 72 D HA -0.060 4.580 4.640 -0.000 0.000 0.238 72 D C 0.823 177.116 176.300 -0.010 0.000 1.145 72 D CA 0.555 54.561 54.000 0.009 0.000 0.866 72 D CB 0.870 41.685 40.800 0.026 0.000 1.151 72 D HN 0.211 nan 8.370 nan 0.000 0.500 73 V N 4.291 124.199 119.914 -0.010 0.000 3.573 73 V HA 0.025 4.144 4.120 -0.000 0.000 0.270 73 V C 0.514 176.599 176.094 -0.016 0.000 1.221 73 V CA 0.751 63.037 62.300 -0.023 0.000 1.163 73 V CB -0.478 31.337 31.823 -0.013 0.000 0.847 73 V HN 0.502 nan 8.190 nan 0.000 0.468 74 N N 0.613 119.317 118.700 0.007 0.000 2.305 74 N HA 0.339 5.078 4.740 -0.000 0.000 0.248 74 N C 0.267 175.824 175.510 0.078 0.000 1.290 74 N CA 0.452 53.526 53.050 0.040 0.000 0.873 74 N CB 1.055 39.568 38.487 0.044 0.000 1.261 74 N HN 0.393 nan 8.380 nan 0.000 0.504 75 A N 1.143 124.003 122.820 0.068 0.000 2.531 75 A HA 0.207 4.527 4.320 -0.000 0.000 0.236 75 A C 0.227 178.001 177.584 0.316 0.000 1.062 75 A CA 0.506 52.641 52.037 0.162 0.000 0.760 75 A CB 0.294 19.404 19.000 0.183 0.000 0.995 75 A HN 0.125 nan 8.150 nan 0.000 0.501 76 K N 2.138 122.690 120.400 0.254 0.000 2.463 76 K HA 0.342 4.661 4.320 -0.000 0.000 0.255 76 K C -0.997 175.629 176.600 0.043 0.000 0.942 76 K CA -0.761 55.650 56.287 0.208 0.000 0.814 76 K CB 1.607 34.177 32.500 0.116 0.000 1.122 76 K HN 0.847 nan 8.250 nan 0.000 0.425 77 D N 1.501 121.828 120.400 -0.121 0.000 2.314 77 D HA -0.089 4.551 4.640 -0.000 0.000 0.252 77 D C 0.952 177.129 176.300 -0.205 0.000 1.295 77 D CA -0.291 53.527 54.000 -0.303 0.000 0.995 77 D CB 0.538 40.946 40.800 -0.654 0.000 1.125 77 D HN 0.500 nan 8.370 nan 0.000 0.537 78 K N -1.147 119.107 120.400 -0.243 0.000 2.442 78 K HA -0.104 4.216 4.320 -0.000 0.000 0.198 78 K C -0.046 176.451 176.600 -0.172 0.000 1.042 78 K CA 0.926 57.111 56.287 -0.170 0.000 0.958 78 K CB -0.095 32.313 32.500 -0.154 0.000 0.766 78 K HN 0.179 nan 8.250 nan 0.000 0.474 79 D N 0.566 120.839 120.400 -0.212 0.000 2.349 79 D HA 0.103 4.742 4.640 -0.000 0.000 0.214 79 D C 0.805 176.866 176.300 -0.399 0.000 1.063 79 D CA 0.768 54.594 54.000 -0.290 0.000 0.847 79 D CB 0.767 41.385 40.800 -0.302 0.000 0.933 79 D HN 0.472 nan 8.370 nan 0.000 0.513 80 G N 0.523 109.177 108.800 -0.243 0.000 2.143 80 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.248 80 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.248 80 G C -0.203 174.602 174.900 -0.160 0.000 0.991 80 G CA -0.265 44.724 45.100 -0.184 0.000 0.689 80 G HN 0.252 nan 8.290 nan 0.000 0.522 81 Y N 2.041 122.301 120.300 -0.067 0.000 2.359 81 Y HA 0.480 5.030 4.550 -0.000 0.000 0.334 81 Y C 1.508 177.606 175.900 0.329 0.000 1.058 81 Y CA -0.216 57.893 58.100 0.015 0.000 1.244 81 Y CB 0.821 39.318 38.460 0.061 0.000 1.187 81 Y HN 0.322 nan 8.280 nan 0.000 0.510 82 T N 1.554 116.548 114.554 0.733 0.000 2.918 82 T HA 0.281 4.630 4.350 -0.000 0.000 0.283 82 T C -1.962 172.967 174.700 0.381 0.000 1.001 82 T CA -2.252 60.158 62.100 0.517 0.000 1.041 82 T CB 1.742 70.815 68.868 0.341 0.000 1.028 82 T HN 0.260 nan 8.240 nan 0.000 0.511 83 P HA -0.086 nan 4.420 nan 0.000 0.217 83 P C 1.564 178.893 177.300 0.049 0.000 1.148 83 P CA 0.359 63.422 63.100 -0.062 0.000 0.828 83 P CB -0.034 31.530 31.700 -0.227 0.000 0.783 84 L N -1.221 120.024 121.223 0.037 0.000 2.093 84 L HA -0.159 4.181 4.340 -0.000 0.000 0.208 84 L C 2.147 179.027 176.870 0.017 0.000 1.085 84 L CA 1.960 56.798 54.840 -0.003 0.000 0.755 84 L CB -1.467 40.556 42.059 -0.060 0.000 0.904 84 L HN 0.030 nan 8.230 nan 0.000 0.435 85 H N -1.047 118.092 119.070 0.116 0.000 2.353 85 H HA -0.175 4.380 4.556 -0.000 0.000 0.298 85 H C 2.145 177.467 175.328 -0.011 0.000 1.103 85 H CA 2.308 58.427 56.048 0.118 0.000 1.293 85 H CB -0.129 29.804 29.762 0.285 0.000 1.372 85 H HN 0.313 nan 8.280 nan 0.000 0.501 86 L N -0.603 120.679 121.223 0.098 0.000 2.072 86 L HA -0.061 4.279 4.340 -0.000 0.000 0.205 86 L C 2.772 179.659 176.870 0.028 0.000 1.079 86 L CA 0.741 55.578 54.840 -0.005 0.000 0.752 86 L CB -0.473 41.606 42.059 0.034 0.000 0.906 86 L HN 0.315 nan 8.230 nan 0.000 0.436 87 A N 0.263 123.115 122.820 0.053 0.000 1.933 87 A HA -0.099 4.220 4.320 -0.000 0.000 0.218 87 A C 2.485 180.061 177.584 -0.012 0.000 1.175 87 A CA 1.635 53.714 52.037 0.069 0.000 0.628 87 A CB -0.542 18.487 19.000 0.049 0.000 0.814 87 A HN 0.387 nan 8.150 nan 0.000 0.444 88 A N -0.754 122.064 122.820 -0.003 0.000 2.014 88 A HA -0.037 4.283 4.320 -0.000 0.000 0.218 88 A C 2.210 179.808 177.584 0.024 0.000 1.163 88 A CA 1.358 53.394 52.037 -0.002 0.000 0.652 88 A CB -0.362 18.661 19.000 0.038 0.000 0.808 88 A HN 0.516 nan 8.150 nan 0.000 0.449 89 R N -0.565 119.946 120.500 0.020 0.000 2.127 89 R HA -0.037 4.303 4.340 -0.000 0.000 0.217 89 R C 1.371 177.684 176.300 0.021 0.000 1.074 89 R CA 1.064 57.193 56.100 0.049 0.000 0.991 89 R CB 0.010 30.302 30.300 -0.014 0.000 0.895 89 R HN 0.390 nan 8.270 nan 0.000 0.450 90 E N -0.701 119.418 120.200 -0.135 0.000 2.230 90 E HA 0.041 4.390 4.350 -0.000 0.000 0.192 90 E C 0.882 177.064 176.600 -0.696 0.000 0.987 90 E CA 1.012 57.240 56.400 -0.286 0.000 0.841 90 E CB 0.465 30.036 29.700 -0.216 0.000 0.783 90 E HN 0.549 nan 8.360 nan 0.000 0.481 91 G N 1.932 110.177 108.800 -0.925 0.000 2.173 91 G HA2 -0.160 3.800 3.960 -0.000 0.000 0.174 91 G HA3 -0.160 3.800 3.960 -0.000 0.000 0.174 91 G C -0.316 174.157 174.900 -0.711 0.000 1.025 91 G CA -0.403 43.941 45.100 -1.259 0.000 0.706 91 G HN 0.231 nan 8.290 nan 0.000 0.499 92 H N 0.415 119.329 119.070 -0.260 0.000 2.821 92 H HA 0.340 4.895 4.556 -0.001 0.000 0.262 92 H C 1.516 176.773 175.328 -0.118 0.000 1.402 92 H CA -0.174 55.779 56.048 -0.160 0.000 1.293 92 H CB 1.180 30.862 29.762 -0.133 0.000 1.533 92 H HN 0.246 nan 8.280 nan 0.000 0.528 93 L N 2.384 123.593 121.223 -0.025 0.000 2.012 93 L HA -0.180 4.160 4.340 -0.000 0.000 0.210 93 L C 2.075 178.946 176.870 0.002 0.000 1.073 93 L CA 1.752 56.581 54.840 -0.019 0.000 0.748 93 L CB -0.017 42.030 42.059 -0.020 0.000 0.891 93 L HN 0.390 nan 8.230 nan 0.000 0.431 94 E N 0.090 120.296 120.200 0.009 0.000 2.049 94 E HA -0.271 4.079 4.350 -0.000 0.000 0.198 94 E C 2.313 178.912 176.600 -0.002 0.000 1.007 94 E CA 2.201 58.603 56.400 0.002 0.000 0.809 94 E CB -0.553 29.146 29.700 -0.001 0.000 0.749 94 E HN 0.629 nan 8.360 nan 0.000 0.450 95 I N 0.802 121.373 120.570 0.001 0.000 2.286 95 I HA -0.226 3.943 4.170 -0.000 0.000 0.248 95 I C 2.483 178.597 176.117 -0.005 0.000 1.115 95 I CA 0.611 61.905 61.300 -0.011 0.000 1.392 95 I CB -0.345 37.640 38.000 -0.026 0.000 1.065 95 I HN -0.069 nan 8.210 nan 0.000 0.418 96 V N 1.035 120.951 119.914 0.003 0.000 2.295 96 V HA -0.277 3.843 4.120 -0.000 0.000 0.246 96 V C 2.366 178.457 176.094 -0.006 0.000 1.049 96 V CA 2.011 64.309 62.300 -0.003 0.000 1.024 96 V CB -0.639 31.181 31.823 -0.006 0.000 0.648 96 V HN 0.454 nan 8.190 nan 0.000 0.447 97 E N -0.389 119.809 120.200 -0.004 0.000 2.110 97 E HA -0.166 4.184 4.350 -0.000 0.000 0.193 97 E C 2.236 178.833 176.600 -0.005 0.000 0.988 97 E CA 1.341 57.739 56.400 -0.004 0.000 0.804 97 E CB -0.206 29.492 29.700 -0.002 0.000 0.745 97 E HN 0.429 nan 8.360 nan 0.000 0.458 98 V N 1.317 121.226 119.914 -0.007 0.000 2.307 98 V HA -0.224 3.896 4.120 -0.000 0.000 0.245 98 V C 2.254 178.342 176.094 -0.011 0.000 1.045 98 V CA 1.375 63.669 62.300 -0.009 0.000 1.024 98 V CB -0.313 31.503 31.823 -0.011 0.000 0.651 98 V HN 0.260 nan 8.190 nan 0.000 0.449 99 L N -0.798 120.417 121.223 -0.013 0.000 2.083 99 L HA -0.201 4.139 4.340 -0.000 0.000 0.209 99 L C 2.379 179.242 176.870 -0.012 0.000 1.083 99 L CA 1.472 56.302 54.840 -0.016 0.000 0.752 99 L CB -0.488 41.559 42.059 -0.021 0.000 0.899 99 L HN 0.313 nan 8.230 nan 0.000 0.433 100 L N -0.234 120.984 121.223 -0.010 0.000 2.046 100 L HA -0.239 4.101 4.340 -0.000 0.000 0.208 100 L C 2.577 179.444 176.870 -0.004 0.000 1.077 100 L CA 1.376 56.212 54.840 -0.007 0.000 0.747 100 L CB -0.429 41.627 42.059 -0.005 0.000 0.896 100 L HN 0.223 nan 8.230 nan 0.000 0.432 101 K N 0.231 120.629 120.400 -0.004 0.000 2.365 101 K HA -0.064 4.256 4.320 -0.000 0.000 0.199 101 K C 1.745 178.343 176.600 -0.003 0.000 1.045 101 K CA 0.836 57.121 56.287 -0.003 0.000 0.962 101 K CB 0.092 32.590 32.500 -0.003 0.000 0.759 101 K HN 0.274 nan 8.250 nan 0.000 0.469 102 A N 0.049 122.866 122.820 -0.005 0.000 2.251 102 A HA 0.236 4.556 4.320 -0.000 0.000 0.209 102 A C 1.013 178.595 177.584 -0.003 0.000 1.187 102 A CA 0.589 52.623 52.037 -0.005 0.000 0.823 102 A CB -0.047 18.948 19.000 -0.009 0.000 0.846 102 A HN 0.411 nan 8.150 nan 0.000 0.486 103 G N -1.503 107.296 108.800 -0.002 0.000 2.215 103 G HA2 0.218 4.178 3.960 -0.000 0.000 0.198 103 G HA3 0.218 4.178 3.960 -0.000 0.000 0.198 103 G C 0.217 175.118 174.900 0.002 0.000 1.047 103 G CA 0.058 45.159 45.100 0.001 0.000 0.747 103 G HN 1.412 nan 8.290 nan 0.000 0.495 104 A N -0.114 122.705 122.820 -0.002 0.000 2.407 104 A HA 0.545 4.865 4.320 -0.000 0.000 0.248 104 A C 0.474 178.059 177.584 0.000 0.000 1.082 104 A CA 0.291 52.326 52.037 -0.003 0.000 0.785 104 A CB 0.480 19.473 19.000 -0.013 0.000 1.020 104 A HN 0.444 nan 8.150 nan 0.000 0.489 105 D N 2.312 122.716 120.400 0.007 0.000 2.359 105 D HA 0.103 4.743 4.640 -0.000 0.000 0.250 105 D C 1.026 177.323 176.300 -0.004 0.000 1.264 105 D CA 0.163 54.170 54.000 0.012 0.000 0.911 105 D CB 0.830 41.649 40.800 0.032 0.000 1.056 105 D HN 0.171 nan 8.370 nan 0.000 0.499 106 V N 4.261 124.174 119.914 -0.001 0.000 2.594 106 V HA -0.140 3.980 4.120 -0.000 0.000 0.253 106 V C 0.580 176.677 176.094 0.005 0.000 1.069 106 V CA 1.312 63.608 62.300 -0.007 0.000 1.082 106 V CB -0.232 31.594 31.823 0.005 0.000 0.680 106 V HN 0.441 nan 8.190 nan 0.000 0.469 107 N N 0.951 119.665 118.700 0.024 0.000 2.610 107 N HA 0.431 5.170 4.740 -0.000 0.000 0.309 107 N C -0.223 175.331 175.510 0.073 0.000 1.536 107 N CA 0.484 53.566 53.050 0.054 0.000 0.954 107 N CB 0.814 39.334 38.487 0.055 0.000 1.310 107 N HN 0.485 nan 8.380 nan 0.000 0.502 108 A N 0.743 123.603 122.820 0.068 0.000 2.302 108 A HA 0.615 4.935 4.320 -0.000 0.000 0.285 108 A C 0.035 177.805 177.584 0.310 0.000 1.105 108 A CA -0.247 51.883 52.037 0.155 0.000 0.816 108 A CB 0.838 19.937 19.000 0.165 0.000 1.067 108 A HN 0.220 nan 8.150 nan 0.000 0.489 109 K N 1.715 122.282 120.400 0.278 0.000 2.443 109 K HA 0.370 4.690 4.320 -0.000 0.000 0.252 109 K C -1.189 175.419 176.600 0.013 0.000 0.933 109 K CA -0.916 55.484 56.287 0.189 0.000 0.792 109 K CB 1.838 34.370 32.500 0.053 0.000 1.185 109 K HN 0.815 nan 8.250 nan 0.000 0.425 110 D N 1.923 122.212 120.400 -0.185 0.000 2.325 110 D HA -0.081 4.559 4.640 -0.000 0.000 0.262 110 D C 0.740 176.897 176.300 -0.238 0.000 1.263 110 D CA -0.205 53.581 54.000 -0.355 0.000 1.020 110 D CB 0.496 40.882 40.800 -0.691 0.000 1.117 110 D HN 0.582 nan 8.370 nan 0.000 0.545 111 K N -1.511 118.727 120.400 -0.270 0.000 2.439 111 K HA -0.045 4.274 4.320 -0.000 0.000 0.197 111 K C -0.042 176.442 176.600 -0.194 0.000 1.041 111 K CA 0.861 57.030 56.287 -0.197 0.000 0.970 111 K CB -0.034 32.357 32.500 -0.182 0.000 0.773 111 K HN 0.136 nan 8.250 nan 0.000 0.479 112 D N 0.341 120.625 120.400 -0.193 0.000 2.402 112 D HA 0.117 4.757 4.640 -0.000 0.000 0.216 112 D C 0.827 176.840 176.300 -0.479 0.000 1.128 112 D CA 0.558 54.405 54.000 -0.255 0.000 0.833 112 D CB 0.972 41.768 40.800 -0.007 0.000 0.971 112 D HN 0.438 nan 8.370 nan 0.000 0.503 113 G N 0.627 109.224 108.800 -0.338 0.000 2.184 113 G HA2 -0.327 3.633 3.960 -0.000 0.000 0.264 113 G HA3 -0.327 3.633 3.960 -0.000 0.000 0.264 113 G C 0.031 174.694 174.900 -0.395 0.000 0.975 113 G CA -0.159 44.733 45.100 -0.346 0.000 0.642 113 G HN 0.303 nan 8.290 nan 0.000 0.536 114 Y N 2.133 122.305 120.300 -0.213 0.000 2.425 114 Y HA 0.437 4.987 4.550 -0.000 0.000 0.331 114 Y C 1.548 177.523 175.900 0.127 0.000 1.157 114 Y CA 0.523 58.509 58.100 -0.190 0.000 1.372 114 Y CB 0.732 39.194 38.460 0.004 0.000 1.253 114 Y HN 0.310 nan 8.280 nan 0.000 0.536 115 T N 0.556 115.359 114.554 0.415 0.000 2.944 115 T HA 0.320 4.670 4.350 -0.000 0.000 0.284 115 T C -2.061 172.893 174.700 0.423 0.000 1.010 115 T CA -2.400 59.988 62.100 0.480 0.000 1.025 115 T CB 1.815 70.932 68.868 0.414 0.000 1.079 115 T HN 0.250 nan 8.240 nan 0.000 0.516 116 P HA -0.071 nan 4.420 nan 0.000 0.216 116 P C 1.616 179.000 177.300 0.140 0.000 1.150 116 P CA 0.374 63.505 63.100 0.050 0.000 0.843 116 P CB -0.042 31.591 31.700 -0.113 0.000 0.787 117 L N -1.287 120.021 121.223 0.141 0.000 2.046 117 L HA -0.173 4.167 4.340 -0.000 0.000 0.208 117 L C 2.171 179.114 176.870 0.122 0.000 1.077 117 L CA 2.025 56.927 54.840 0.102 0.000 0.747 117 L CB -1.409 40.684 42.059 0.057 0.000 0.896 117 L HN 0.007 nan 8.230 nan 0.000 0.432 118 H N -0.923 118.256 119.070 0.181 0.000 2.319 118 H HA -0.150 4.406 4.556 -0.000 0.000 0.299 118 H C 2.156 177.583 175.328 0.165 0.000 1.092 118 H CA 2.436 58.622 56.048 0.230 0.000 1.302 118 H CB -0.241 29.767 29.762 0.409 0.000 1.373 118 H HN 0.290 nan 8.280 nan 0.000 0.497 119 L N -0.564 120.831 121.223 0.288 0.000 2.156 119 L HA -0.085 4.254 4.340 -0.000 0.000 0.208 119 L C 2.673 179.613 176.870 0.117 0.000 1.095 119 L CA 0.729 55.661 54.840 0.153 0.000 0.770 119 L CB -0.415 41.748 42.059 0.173 0.000 0.914 119 L HN 0.328 nan 8.230 nan 0.000 0.439 120 A N 0.171 123.069 122.820 0.131 0.000 1.898 120 A HA -0.076 4.244 4.320 -0.000 0.000 0.216 120 A C 2.520 180.131 177.584 0.045 0.000 1.181 120 A CA 1.551 53.662 52.037 0.124 0.000 0.620 120 A CB -0.548 18.516 19.000 0.107 0.000 0.819 120 A HN 0.363 nan 8.150 nan 0.000 0.442 121 A N -0.602 122.237 122.820 0.033 0.000 1.929 121 A HA -0.070 4.250 4.320 -0.000 0.000 0.216 121 A C 2.229 179.791 177.584 -0.037 0.000 1.176 121 A CA 1.443 53.472 52.037 -0.012 0.000 0.628 121 A CB -0.412 18.579 19.000 -0.014 0.000 0.816 121 A HN 0.506 nan 8.150 nan 0.000 0.444 122 R N -0.621 119.877 120.500 -0.004 0.000 2.115 122 R HA -0.084 4.256 4.340 -0.000 0.000 0.226 122 R C 1.614 177.865 176.300 -0.082 0.000 1.100 122 R CA 1.308 57.394 56.100 -0.023 0.000 0.980 122 R CB -0.022 30.282 30.300 0.006 0.000 0.875 122 R HN 0.410 nan 8.270 nan 0.000 0.445 123 E N -1.039 119.089 120.200 -0.121 0.000 2.122 123 E HA 0.031 4.381 4.350 -0.000 0.000 0.190 123 E C 0.970 177.315 176.600 -0.425 0.000 0.977 123 E CA 1.095 57.340 56.400 -0.258 0.000 0.820 123 E CB 0.474 30.019 29.700 -0.260 0.000 0.770 123 E HN 0.556 nan 8.360 nan 0.000 0.462 124 G N 1.708 110.286 108.800 -0.370 0.000 2.135 124 G HA2 -0.158 3.802 3.960 -0.000 0.000 0.183 124 G HA3 -0.158 3.802 3.960 -0.000 0.000 0.183 124 G C -0.255 174.468 174.900 -0.295 0.000 1.004 124 G CA -0.344 44.583 45.100 -0.290 0.000 0.677 124 G HN 0.214 nan 8.290 nan 0.000 0.512 125 H N 0.605 119.653 119.070 -0.036 0.000 3.008 125 H HA 0.329 4.885 4.556 -0.001 0.000 0.268 125 H C 1.492 176.805 175.328 -0.025 0.000 1.323 125 H CA -0.078 55.947 56.048 -0.038 0.000 1.401 125 H CB 1.212 30.945 29.762 -0.049 0.000 1.556 125 H HN 0.233 nan 8.280 nan 0.000 0.502 126 L N 2.982 124.240 121.223 0.059 0.000 2.027 126 L HA -0.118 4.222 4.340 -0.000 0.000 0.206 126 L C 1.937 178.830 176.870 0.039 0.000 1.074 126 L CA 1.700 56.559 54.840 0.032 0.000 0.745 126 L CB -0.195 41.872 42.059 0.013 0.000 0.898 126 L HN 0.483 nan 8.230 nan 0.000 0.433 127 E N -0.324 119.900 120.200 0.041 0.000 2.085 127 E HA -0.253 4.097 4.350 -0.000 0.000 0.194 127 E C 2.241 178.856 176.600 0.026 0.000 0.994 127 E CA 1.836 58.252 56.400 0.027 0.000 0.801 127 E CB -0.275 29.436 29.700 0.019 0.000 0.743 127 E HN 0.583 nan 8.360 nan 0.000 0.453 128 I N 0.728 121.319 120.570 0.035 0.000 2.226 128 I HA -0.240 3.930 4.170 -0.000 0.000 0.245 128 I C 2.457 178.594 176.117 0.033 0.000 1.100 128 I CA 0.668 61.984 61.300 0.026 0.000 1.374 128 I CB -0.389 37.625 38.000 0.023 0.000 1.057 128 I HN -0.024 nan 8.210 nan 0.000 0.413 129 V N 1.186 121.128 119.914 0.046 0.000 2.282 129 V HA -0.321 3.799 4.120 -0.000 0.000 0.249 129 V C 2.407 178.518 176.094 0.028 0.000 1.057 129 V CA 2.154 64.477 62.300 0.038 0.000 1.032 129 V CB -0.671 31.172 31.823 0.034 0.000 0.645 129 V HN 0.477 nan 8.190 nan 0.000 0.447 130 E N -0.614 119.600 120.200 0.024 0.000 2.150 130 E HA -0.136 4.214 4.350 -0.000 0.000 0.193 130 E C 2.201 178.810 176.600 0.016 0.000 0.985 130 E CA 1.177 57.589 56.400 0.020 0.000 0.814 130 E CB -0.122 29.588 29.700 0.017 0.000 0.752 130 E HN 0.482 nan 8.360 nan 0.000 0.466 131 V N 1.526 121.449 119.914 0.015 0.000 2.358 131 V HA -0.224 3.896 4.120 -0.000 0.000 0.246 131 V C 2.270 178.370 176.094 0.011 0.000 1.047 131 V CA 1.302 63.609 62.300 0.011 0.000 1.035 131 V CB -0.355 31.472 31.823 0.007 0.000 0.658 131 V HN 0.264 nan 8.190 nan 0.000 0.452 132 L N -0.766 120.465 121.223 0.014 0.000 2.046 132 L HA -0.192 4.148 4.340 -0.000 0.000 0.208 132 L C 2.433 179.313 176.870 0.016 0.000 1.077 132 L CA 1.513 56.361 54.840 0.014 0.000 0.747 132 L CB -0.557 41.514 42.059 0.020 0.000 0.896 132 L HN 0.305 nan 8.230 nan 0.000 0.432 133 L N -0.091 121.142 121.223 0.018 0.000 1.989 133 L HA -0.277 4.063 4.340 -0.000 0.000 0.211 133 L C 2.668 179.546 176.870 0.014 0.000 1.071 133 L CA 1.558 56.408 54.840 0.017 0.000 0.749 133 L CB -0.536 41.534 42.059 0.018 0.000 0.890 133 L HN 0.240 nan 8.230 nan 0.000 0.431 134 K N 0.000 120.407 120.400 0.012 0.000 2.281 134 K HA -0.164 4.156 4.320 -0.000 0.000 0.203 134 K C 1.897 178.502 176.600 0.008 0.000 1.046 134 K CA 1.153 57.446 56.287 0.010 0.000 0.938 134 K CB 0.005 32.510 32.500 0.008 0.000 0.737 134 K HN 0.329 nan 8.250 nan 0.000 0.458 135 A N -0.433 122.392 122.820 0.009 0.000 2.072 135 A HA 0.186 4.505 4.320 -0.000 0.000 0.216 135 A C 1.326 178.915 177.584 0.009 0.000 1.156 135 A CA 0.982 53.023 52.037 0.007 0.000 0.701 135 A CB 0.077 19.080 19.000 0.005 0.000 0.816 135 A HN 0.468 nan 8.150 nan 0.000 0.458 136 G N -2.271 106.536 108.800 0.012 0.000 2.173 136 G HA2 0.253 4.213 3.960 -0.000 0.000 0.142 136 G HA3 0.253 4.213 3.960 -0.000 0.000 0.142 136 G C 0.292 175.203 174.900 0.019 0.000 1.019 136 G CA -0.036 45.073 45.100 0.014 0.000 0.699 136 G HN 1.376 nan 8.290 nan 0.000 0.495 137 A N 0.460 123.293 122.820 0.021 0.000 2.546 137 A HA 0.441 4.761 4.320 -0.000 0.000 0.243 137 A C 0.401 178.004 177.584 0.032 0.000 1.063 137 A CA 0.870 52.925 52.037 0.030 0.000 0.757 137 A CB 0.254 19.273 19.000 0.031 0.000 0.991 137 A HN 0.455 nan 8.150 nan 0.000 0.503 138 D N 2.494 122.920 120.400 0.043 0.000 2.338 138 D HA 0.231 4.871 4.640 -0.000 0.000 0.255 138 D C 1.379 177.701 176.300 0.037 0.000 1.237 138 D CA 0.257 54.281 54.000 0.041 0.000 0.883 138 D CB 0.774 41.605 40.800 0.051 0.000 1.087 138 D HN 0.325 nan 8.370 nan 0.000 0.485 139 V N 2.281 122.208 119.914 0.022 0.000 2.515 139 V HA -0.129 3.991 4.120 -0.000 0.000 0.250 139 V C 1.314 177.415 176.094 0.012 0.000 1.058 139 V CA 1.098 63.405 62.300 0.012 0.000 1.064 139 V CB -0.506 31.323 31.823 0.010 0.000 0.675 139 V HN 0.467 nan 8.190 nan 0.000 0.461 140 N N 1.493 120.205 118.700 0.021 0.000 2.383 140 N HA 0.310 5.050 4.740 -0.000 0.000 0.192 140 N C 0.728 176.273 175.510 0.058 0.000 1.141 140 N CA 0.753 53.819 53.050 0.026 0.000 0.851 140 N CB 0.247 38.742 38.487 0.013 0.000 0.976 140 N HN 0.660 nan 8.380 nan 0.000 0.465 141 A N 0.881 123.753 122.820 0.087 0.000 2.445 141 A HA 0.229 4.549 4.320 -0.000 0.000 0.242 141 A C 0.198 177.936 177.584 0.257 0.000 1.075 141 A CA 0.094 52.227 52.037 0.160 0.000 0.777 141 A CB 0.426 19.554 19.000 0.213 0.000 1.013 141 A HN 0.222 nan 8.150 nan 0.000 0.493 142 Q N 0.650 120.571 119.800 0.201 0.000 2.356 142 Q HA 0.392 4.731 4.340 -0.000 0.000 0.270 142 Q C -1.030 174.956 176.000 -0.024 0.000 1.058 142 Q CA -0.952 54.956 55.803 0.176 0.000 0.802 142 Q CB 2.046 30.836 28.738 0.087 0.000 1.303 142 Q HN 0.880 nan 8.270 nan 0.000 0.444 143 D N 0.817 121.115 120.400 -0.169 0.000 2.380 143 D HA -0.045 4.594 4.640 -0.000 0.000 0.254 143 D C 0.774 176.875 176.300 -0.331 0.000 1.288 143 D CA -0.359 53.350 54.000 -0.484 0.000 1.008 143 D CB 0.633 40.915 40.800 -0.863 0.000 1.099 143 D HN 0.576 nan 8.370 nan 0.000 0.537 144 K N -0.827 119.276 120.400 -0.495 0.000 2.280 144 K HA -0.114 4.206 4.320 -0.000 0.000 0.202 144 K C 1.381 177.729 176.600 -0.420 0.000 1.047 144 K CA 1.136 57.137 56.287 -0.476 0.000 0.942 144 K CB -0.551 31.576 32.500 -0.621 0.000 0.739 144 K HN 0.382 nan 8.250 nan 0.000 0.457 145 F N 0.781 120.658 119.950 -0.121 0.000 2.797 145 F HA 0.243 4.770 4.527 -0.001 0.000 0.302 145 F C 1.473 177.261 175.800 -0.020 0.000 1.130 145 F CA 0.332 58.301 58.000 -0.051 0.000 1.387 145 F CB 0.695 39.681 39.000 -0.024 0.000 1.107 145 F HN 0.345 nan 8.300 nan 0.000 0.577 146 G N 0.159 109.015 108.800 0.093 0.000 2.176 146 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.253 146 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.253 146 G C 0.335 175.314 174.900 0.131 0.000 0.979 146 G CA -0.400 44.752 45.100 0.087 0.000 0.641 146 G HN 0.144 nan 8.290 nan 0.000 0.530 147 K N 1.630 122.139 120.400 0.181 0.000 2.218 147 K HA 0.492 4.812 4.320 -0.000 0.000 0.276 147 K C 0.903 177.691 176.600 0.313 0.000 1.022 147 K CA 0.530 56.951 56.287 0.225 0.000 0.946 147 K CB 1.249 33.901 32.500 0.254 0.000 1.000 147 K HN 0.524 nan 8.250 nan 0.000 0.468 148 T N -0.997 113.699 114.554 0.237 0.000 2.944 148 T HA 0.302 4.651 4.350 -0.000 0.000 0.284 148 T C -1.915 172.778 174.700 -0.013 0.000 1.010 148 T CA -2.090 60.096 62.100 0.143 0.000 1.025 148 T CB 1.550 70.480 68.868 0.103 0.000 1.079 148 T HN 0.103 nan 8.240 nan 0.000 0.516 149 P HA -0.098 nan 4.420 nan 0.000 0.217 149 P C 1.181 178.482 177.300 0.002 0.000 1.151 149 P CA 0.918 63.885 63.100 -0.221 0.000 0.849 149 P CB -0.158 31.412 31.700 -0.218 0.000 0.787 150 F N 1.050 120.962 119.950 -0.063 0.000 2.069 150 F HA -0.222 4.305 4.527 -0.001 0.000 0.298 150 F C 1.761 177.562 175.800 0.001 0.000 1.113 150 F CA 1.788 59.775 58.000 -0.023 0.000 1.214 150 F CB -0.713 38.278 39.000 -0.015 0.000 0.978 150 F HN -0.165 nan 8.300 nan 0.000 0.474 151 D N 0.850 121.368 120.400 0.197 0.000 2.106 151 D HA -0.232 4.408 4.640 -0.000 0.000 0.191 151 D C 2.402 178.699 176.300 -0.005 0.000 0.997 151 D CA 2.087 56.149 54.000 0.103 0.000 0.834 151 D CB -0.796 40.105 40.800 0.168 0.000 0.956 151 D HN 0.355 nan 8.370 nan 0.000 0.448 152 L N 0.610 121.860 121.223 0.044 0.000 2.046 152 L HA -0.138 4.202 4.340 -0.000 0.000 0.208 152 L C 2.641 179.480 176.870 -0.051 0.000 1.077 152 L CA 1.207 56.072 54.840 0.042 0.000 0.747 152 L CB -0.643 41.492 42.059 0.128 0.000 0.896 152 L HN -0.032 nan 8.230 nan 0.000 0.432 153 A N 0.366 123.118 122.820 -0.113 0.000 1.858 153 A HA -0.216 4.104 4.320 -0.000 0.000 0.216 153 A C 2.275 179.726 177.584 -0.222 0.000 1.190 153 A CA 1.756 53.692 52.037 -0.168 0.000 0.617 153 A CB -0.721 18.159 19.000 -0.200 0.000 0.827 153 A HN 0.384 nan 8.150 nan 0.000 0.443 154 I N -0.674 119.683 120.570 -0.355 0.000 3.111 154 I HA -0.130 4.039 4.170 -0.000 0.000 0.272 154 I C 1.612 177.627 176.117 -0.171 0.000 1.268 154 I CA 1.366 62.471 61.300 -0.325 0.000 1.467 154 I CB -0.041 37.652 38.000 -0.512 0.000 1.087 154 I HN 0.354 nan 8.210 nan 0.000 0.467 155 D N 0.503 120.827 120.400 -0.126 0.000 2.305 155 D HA -0.079 4.561 4.640 -0.000 0.000 0.206 155 D C 1.160 177.424 176.300 -0.060 0.000 0.974 155 D CA 0.998 54.957 54.000 -0.068 0.000 0.871 155 D CB 0.072 40.853 40.800 -0.033 0.000 0.947 155 D HN 0.287 nan 8.370 nan 0.000 0.516 156 N N -1.137 117.519 118.700 -0.074 0.000 2.204 156 N HA 0.293 5.033 4.740 -0.000 0.000 0.219 156 N C 0.705 176.171 175.510 -0.073 0.000 1.151 156 N CA 0.406 53.417 53.050 -0.066 0.000 0.867 156 N CB 1.316 39.764 38.487 -0.064 0.000 1.043 156 N HN 0.123 nan 8.380 nan 0.000 0.516 157 G N 0.838 109.589 108.800 -0.081 0.000 2.162 157 G HA2 -0.274 3.685 3.960 -0.000 0.000 0.260 157 G HA3 -0.274 3.685 3.960 -0.000 0.000 0.260 157 G C -0.383 174.468 174.900 -0.083 0.000 0.976 157 G CA -0.331 44.724 45.100 -0.075 0.000 0.655 157 G HN 0.310 nan 8.290 nan 0.000 0.533 158 N N 1.599 120.238 118.700 -0.101 0.000 2.968 158 N HA 0.261 5.001 4.740 -0.000 0.000 0.271 158 N C 1.531 176.975 175.510 -0.111 0.000 1.174 158 N CA 0.627 53.616 53.050 -0.101 0.000 1.096 158 N CB 0.509 38.932 38.487 -0.108 0.000 1.403 158 N HN 0.804 nan 8.380 nan 0.000 0.522 159 E N -0.441 119.705 120.200 -0.090 0.000 2.230 159 E HA -0.088 4.262 4.350 -0.000 0.000 0.192 159 E C -0.024 176.544 176.600 -0.053 0.000 0.987 159 E CA 0.537 56.886 56.400 -0.086 0.000 0.841 159 E CB 0.131 29.795 29.700 -0.060 0.000 0.783 159 E HN 0.143 nan 8.360 nan 0.000 0.481 160 D N 1.496 121.872 120.400 -0.040 0.000 2.178 160 D HA -0.061 4.579 4.640 -0.000 0.000 0.201 160 D C 2.054 178.347 176.300 -0.012 0.000 0.980 160 D CA 0.814 54.803 54.000 -0.019 0.000 0.842 160 D CB -0.026 40.763 40.800 -0.018 0.000 0.948 160 D HN 0.302 nan 8.370 nan 0.000 0.472 161 I N 0.736 121.288 120.570 -0.031 0.000 2.333 161 I HA -0.139 4.031 4.170 -0.000 0.000 0.246 161 I C 2.445 178.560 176.117 -0.004 0.000 1.106 161 I CA 0.616 61.904 61.300 -0.019 0.000 1.411 161 I CB -0.232 37.745 38.000 -0.039 0.000 1.082 161 I HN -0.098 nan 8.210 nan 0.000 0.420 162 A N 0.899 123.681 122.820 -0.065 0.000 1.908 162 A HA -0.228 4.091 4.320 -0.000 0.000 0.218 162 A C 2.195 179.896 177.584 0.193 0.000 1.181 162 A CA 1.698 53.687 52.037 -0.081 0.000 0.627 162 A CB -0.575 18.164 19.000 -0.435 0.000 0.818 162 A HN 0.445 nan 8.150 nan 0.000 0.445 163 E N -0.416 119.848 120.200 0.108 0.000 2.058 163 E HA -0.144 4.205 4.350 -0.000 0.000 0.194 163 E C 2.035 178.697 176.600 0.104 0.000 0.997 163 E CA 1.386 57.857 56.400 0.118 0.000 0.801 163 E CB -0.351 29.386 29.700 0.061 0.000 0.746 163 E HN 0.408 nan 8.360 nan 0.000 0.450 164 V N 1.714 121.673 119.914 0.075 0.000 2.261 164 V HA -0.276 3.844 4.120 -0.000 0.000 0.246 164 V C 2.384 178.524 176.094 0.077 0.000 1.047 164 V CA 1.609 63.944 62.300 0.059 0.000 1.015 164 V CB -0.517 31.331 31.823 0.041 0.000 0.642 164 V HN 0.245 nan 8.190 nan 0.000 0.446 165 L N -0.493 120.800 121.223 0.116 0.000 1.989 165 L HA -0.276 4.063 4.340 -0.000 0.000 0.211 165 L C 2.670 179.607 176.870 0.113 0.000 1.071 165 L CA 2.205 57.127 54.840 0.136 0.000 0.749 165 L CB -0.769 41.418 42.059 0.213 0.000 0.890 165 L HN 0.380 nan 8.230 nan 0.000 0.431 166 Q N 0.525 120.427 119.800 0.169 0.000 2.135 166 Q HA -0.283 4.057 4.340 -0.000 0.000 0.204 166 Q C 2.244 178.231 176.000 -0.022 0.000 0.981 166 Q CA 1.838 57.618 55.803 -0.037 0.000 0.856 166 Q CB 0.057 28.781 28.738 -0.023 0.000 0.902 166 Q HN 0.334 nan 8.270 nan 0.000 0.425 167 K N -0.499 119.918 120.400 0.028 0.000 2.057 167 K HA -0.071 4.248 4.320 -0.000 0.000 0.206 167 K C 1.467 178.070 176.600 0.005 0.000 1.050 167 K CA 1.200 57.496 56.287 0.014 0.000 0.935 167 K CB -0.091 32.426 32.500 0.027 0.000 0.715 167 K HN 0.218 nan 8.250 nan 0.000 0.439 168 A N 0.151 122.978 122.820 0.012 0.000 2.278 168 A HA 0.365 4.685 4.320 -0.000 0.000 0.212 168 A C 0.601 178.182 177.584 -0.004 0.000 1.213 168 A CA 0.305 52.346 52.037 0.007 0.000 0.840 168 A CB -0.265 18.744 19.000 0.016 0.000 0.866 168 A HN 0.387 nan 8.150 nan 0.000 0.489 169 A N 0.000 122.808 122.820 -0.020 0.000 2.254 169 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 169 A CA 0.000 52.014 52.037 -0.038 0.000 0.836 169 A CB 0.000 18.951 19.000 -0.082 0.000 0.831 169 A HN 0.000 nan 8.150 nan 0.000 0.486