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 3dxm_1_G DATA FIRST_RESID 9 DATA SEQUENCE ARFRKVDVGE YDENKFVDEE DGXXXXXGPD EGEVDSCLRQ GNMTAALQAA DATA SEQUENCE LKNPPINTKS QAVKDRAGSI VLKVLISFKA NDIEKAVQSL DKNGVDLLMK DATA SEQUENCE YIYKGFESPS DNSSAVLLQW HEKALAAGGV GSIVRVLTAR KT 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 9 A HA 0.000 nan 4.320 nan 0.000 0.244 9 A C 0.000 177.434 177.584 -0.249 0.000 1.274 9 A CA 0.000 51.942 52.037 -0.159 0.000 0.836 9 A CB 0.000 18.927 19.000 -0.122 0.000 0.831 10 R N -0.134 120.304 120.500 -0.103 0.000 2.051 10 R HA 0.003 4.343 4.340 0.000 0.000 0.225 10 R C 2.010 178.255 176.300 -0.091 0.000 1.155 10 R CA 2.035 58.099 56.100 -0.059 0.000 0.945 10 R CB -0.521 29.804 30.300 0.042 0.000 0.840 10 R HN 0.817 nan 8.270 nan 0.000 0.432 11 F N 0.810 120.766 119.950 0.011 0.000 2.250 11 F HA -0.310 4.216 4.527 -0.000 0.000 0.299 11 F C 1.342 177.153 175.800 0.019 0.000 1.028 11 F CA 1.373 59.381 58.000 0.013 0.000 1.367 11 F CB -0.470 38.535 39.000 0.010 0.000 1.101 11 F HN -0.035 nan 8.300 nan 0.000 0.534 12 R N 0.415 120.679 120.500 -0.394 0.000 2.297 12 R HA 0.102 4.442 4.340 0.000 0.000 0.197 12 R C 1.803 178.047 176.300 -0.093 0.000 0.943 12 R CA 0.385 56.347 56.100 -0.230 0.000 1.038 12 R CB -0.157 29.916 30.300 -0.380 0.000 0.957 12 R HN 0.380 nan 8.270 nan 0.000 0.484 13 K N 0.468 120.826 120.400 -0.070 0.000 2.155 13 K HA 0.001 4.321 4.320 0.000 0.000 0.203 13 K C 0.822 177.433 176.600 0.020 0.000 1.052 13 K CA 0.608 56.880 56.287 -0.025 0.000 0.948 13 K CB 0.162 32.652 32.500 -0.017 0.000 0.728 13 K HN -0.036 nan 8.250 nan 0.000 0.448 14 V N 2.536 122.484 119.914 0.056 0.000 2.530 14 V HA 0.004 4.124 4.120 0.000 0.000 0.282 14 V C -0.799 175.357 176.094 0.103 0.000 1.048 14 V CA -0.339 62.019 62.300 0.097 0.000 0.997 14 V CB 1.137 33.037 31.823 0.128 0.000 0.987 14 V HN 0.131 nan 8.190 nan 0.000 0.477 15 D N 4.740 125.200 120.400 0.099 0.000 2.494 15 D HA 0.143 4.783 4.640 0.000 0.000 0.217 15 D C 1.144 177.509 176.300 0.107 0.000 1.153 15 D CA 0.244 54.283 54.000 0.065 0.000 0.954 15 D CB 0.953 41.755 40.800 0.003 0.000 1.034 15 D HN 0.473 nan 8.370 nan 0.000 0.518 16 V N 2.082 122.094 119.914 0.164 0.000 2.688 16 V HA -0.063 4.057 4.120 0.000 0.000 0.256 16 V C 2.038 178.236 176.094 0.172 0.000 1.084 16 V CA 1.769 64.218 62.300 0.249 0.000 1.103 16 V CB -0.982 30.943 31.823 0.171 0.000 0.688 16 V HN 0.437 nan 8.190 nan 0.000 0.480 17 G N -0.528 108.306 108.800 0.057 0.000 2.448 17 G HA2 -0.188 3.772 3.960 0.000 0.000 0.219 17 G HA3 -0.188 3.772 3.960 0.000 0.000 0.219 17 G C 1.456 176.310 174.900 -0.076 0.000 1.127 17 G CA 0.623 45.728 45.100 0.008 0.000 0.766 17 G HN 0.487 nan 8.290 nan 0.000 0.552 18 E N -0.100 119.959 120.200 -0.235 0.000 2.409 18 E HA -0.038 4.312 4.350 0.000 0.000 0.198 18 E C 0.631 176.890 176.600 -0.568 0.000 1.024 18 E CA 0.453 56.580 56.400 -0.455 0.000 0.861 18 E CB -0.052 29.245 29.700 -0.671 0.000 0.788 18 E HN 0.727 nan 8.360 nan 0.000 0.521 19 Y N -0.683 119.626 120.300 0.014 0.000 2.612 19 Y HA 0.196 4.746 4.550 -0.000 0.000 0.250 19 Y C 0.472 176.379 175.900 0.011 0.000 1.175 19 Y CA -0.858 57.248 58.100 0.010 0.000 1.205 19 Y CB 0.579 39.045 38.460 0.010 0.000 1.201 19 Y HN -0.213 nan 8.280 nan 0.000 0.532 20 D N 2.455 122.912 120.400 0.096 0.000 2.382 20 D HA -0.066 4.574 4.640 0.000 0.000 0.259 20 D C -0.125 176.209 176.300 0.057 0.000 1.224 20 D CA 0.372 54.417 54.000 0.074 0.000 0.894 20 D CB 0.786 41.615 40.800 0.048 0.000 1.127 20 D HN 0.094 nan 8.370 nan 0.000 0.487 21 E N 4.119 124.352 120.200 0.056 0.000 1.893 21 E HA 0.114 4.464 4.350 0.000 0.000 0.269 21 E C -0.706 175.916 176.600 0.037 0.000 1.129 21 E CA -0.146 56.278 56.400 0.041 0.000 0.904 21 E CB -0.507 29.215 29.700 0.036 0.000 1.077 21 E HN 0.417 nan 8.360 nan 0.000 0.407 22 N N 3.267 121.990 118.700 0.039 0.000 3.856 22 N HA -0.061 4.679 4.740 0.000 0.000 0.108 22 N C -0.596 174.947 175.510 0.054 0.000 0.827 22 N CA -0.010 53.066 53.050 0.043 0.000 3.281 22 N CB -0.158 38.351 38.487 0.037 0.000 1.226 22 N HN 0.370 nan 8.380 nan 0.000 0.813 23 K N -0.304 120.133 120.400 0.061 0.000 1.950 23 K HA 0.603 4.923 4.320 0.000 0.000 0.259 23 K C -1.173 175.522 176.600 0.160 0.000 1.013 23 K CA -0.393 55.945 56.287 0.085 0.000 1.147 23 K CB 1.396 33.925 32.500 0.049 0.000 2.115 23 K HN -0.058 nan 8.250 nan 0.000 0.877 24 F N 1.105 121.048 119.950 -0.011 0.000 2.574 24 F HA 0.452 4.979 4.527 0.000 0.000 0.313 24 F C -1.790 174.003 175.800 -0.013 0.000 1.130 24 F CA -0.628 57.365 58.000 -0.011 0.000 0.936 24 F CB 1.679 40.672 39.000 -0.012 0.000 1.219 24 F HN 0.031 nan 8.300 nan 0.000 0.445 25 V N 5.186 124.573 119.914 -0.880 0.000 2.531 25 V HA 0.341 4.461 4.120 0.000 0.000 0.301 25 V C -0.753 174.792 176.094 -0.914 0.000 1.034 25 V CA -0.901 61.007 62.300 -0.654 0.000 0.865 25 V CB 1.718 33.349 31.823 -0.320 0.000 0.995 25 V HN 0.651 nan 8.190 nan 0.000 0.424 26 D N 2.761 122.824 120.400 -0.562 0.000 2.362 26 D HA 0.225 4.865 4.640 0.000 0.000 0.242 26 D C -0.018 176.160 176.300 -0.203 0.000 1.132 26 D CA -0.184 53.625 54.000 -0.319 0.000 0.907 26 D CB 1.180 41.939 40.800 -0.069 0.000 1.195 26 D HN 0.493 nan 8.370 nan 0.000 0.429 27 E N 1.185 121.314 120.200 -0.119 0.000 2.070 27 E HA 0.171 4.521 4.350 0.000 0.000 0.282 27 E C -0.314 176.257 176.600 -0.048 0.000 1.104 27 E CA 0.071 56.425 56.400 -0.077 0.000 0.876 27 E CB 0.533 30.207 29.700 -0.043 0.000 1.055 27 E HN 0.212 nan 8.360 nan 0.000 0.401 28 E N 2.060 122.230 120.200 -0.049 0.000 2.281 28 E HA 0.551 4.901 4.350 0.000 0.000 0.262 28 E C -0.711 175.873 176.600 -0.025 0.000 0.933 28 E CA -0.853 55.527 56.400 -0.032 0.000 0.809 28 E CB 1.817 31.497 29.700 -0.034 0.000 1.242 28 E HN 0.274 nan 8.360 nan 0.000 0.418 29 D N -1.262 119.127 120.400 -0.017 0.000 2.713 29 D HA 0.522 5.162 4.640 0.000 0.000 0.306 29 D C -1.204 175.091 176.300 -0.009 0.000 1.299 29 D CA -0.345 53.647 54.000 -0.013 0.000 0.823 29 D CB 1.779 42.573 40.800 -0.011 0.000 1.353 29 D HN 0.500 nan 8.370 nan 0.000 0.447 37 P HA 0.313 nan 4.420 nan 0.000 0.276 37 P C -1.045 176.249 177.300 -0.011 0.000 1.261 37 P CA -0.487 62.609 63.100 -0.006 0.000 0.800 37 P CB 0.743 32.425 31.700 -0.030 0.000 1.066 38 D N 0.989 121.383 120.400 -0.011 0.000 2.352 38 D HA -0.027 4.613 4.640 0.000 0.000 0.245 38 D C 1.041 177.331 176.300 -0.017 0.000 1.224 38 D CA 0.073 54.067 54.000 -0.010 0.000 0.879 38 D CB 0.409 41.205 40.800 -0.007 0.000 1.057 38 D HN 0.228 nan 8.370 nan 0.000 0.491 39 E N 2.992 123.182 120.200 -0.017 0.000 2.038 39 E HA -0.146 4.204 4.350 0.000 0.000 0.195 39 E C 1.801 178.391 176.600 -0.017 0.000 1.000 39 E CA 1.174 57.562 56.400 -0.021 0.000 0.803 39 E CB -0.298 29.392 29.700 -0.017 0.000 0.750 39 E HN 0.723 nan 8.360 nan 0.000 0.448 40 G N 0.909 109.702 108.800 -0.012 0.000 2.442 40 G HA2 -0.312 3.648 3.960 0.000 0.000 0.219 40 G HA3 -0.312 3.648 3.960 0.000 0.000 0.219 40 G C 1.551 176.445 174.900 -0.010 0.000 1.141 40 G CA 0.999 46.092 45.100 -0.010 0.000 0.763 40 G HN 0.382 nan 8.290 nan 0.000 0.554 41 E N -0.136 120.058 120.200 -0.010 0.000 2.047 41 E HA -0.094 4.256 4.350 0.000 0.000 0.191 41 E C 2.671 179.265 176.600 -0.010 0.000 0.987 41 E CA 1.019 57.414 56.400 -0.008 0.000 0.799 41 E CB -0.071 29.625 29.700 -0.007 0.000 0.752 41 E HN 0.245 nan 8.360 nan 0.000 0.449 42 V N 1.789 121.694 119.914 -0.016 0.000 2.332 42 V HA -0.256 3.864 4.120 0.000 0.000 0.248 42 V C 1.900 177.984 176.094 -0.017 0.000 1.055 42 V CA 2.112 64.401 62.300 -0.019 0.000 1.038 42 V CB -0.531 31.272 31.823 -0.034 0.000 0.651 42 V HN 0.290 nan 8.190 nan 0.000 0.450 43 D N -0.353 120.036 120.400 -0.017 0.000 2.117 43 D HA -0.152 4.488 4.640 0.000 0.000 0.197 43 D C 2.437 178.729 176.300 -0.014 0.000 0.987 43 D CA 1.730 55.720 54.000 -0.016 0.000 0.829 43 D CB -0.321 40.470 40.800 -0.015 0.000 0.961 43 D HN 0.412 nan 8.370 nan 0.000 0.460 44 S N -0.388 115.305 115.700 -0.011 0.000 2.359 44 S HA -0.200 4.270 4.470 0.000 0.000 0.223 44 S C 2.319 176.913 174.600 -0.011 0.000 1.039 44 S CA 1.789 59.983 58.200 -0.010 0.000 1.042 44 S CB -0.611 62.585 63.200 -0.007 0.000 0.915 44 S HN 0.398 nan 8.310 nan 0.000 0.439 45 C N 1.209 120.504 119.300 -0.009 0.000 2.429 45 C HA 0.039 4.499 4.460 0.000 0.000 0.277 45 C C 2.616 177.594 174.990 -0.019 0.000 1.262 45 C CA 0.606 59.619 59.018 -0.009 0.000 1.733 45 C CB -1.753 25.988 27.740 0.000 0.000 2.010 45 C HN 0.576 nan 8.230 nan 0.000 0.483 46 L N 0.378 121.589 121.223 -0.019 0.000 2.017 46 L HA -0.167 4.173 4.340 0.000 0.000 0.208 46 L C 2.965 179.816 176.870 -0.032 0.000 1.073 46 L CA 1.607 56.430 54.840 -0.029 0.000 0.745 46 L CB -0.557 41.489 42.059 -0.022 0.000 0.894 46 L HN 0.326 nan 8.230 nan 0.000 0.432 47 R N -0.362 120.124 120.500 -0.023 0.000 2.159 47 R HA -0.188 4.152 4.340 0.000 0.000 0.237 47 R C 1.926 178.211 176.300 -0.024 0.000 1.131 47 R CA 1.170 57.257 56.100 -0.022 0.000 0.982 47 R CB -0.200 30.090 30.300 -0.016 0.000 0.868 47 R HN 0.533 nan 8.270 nan 0.000 0.453 48 Q N -0.747 119.038 119.800 -0.024 0.000 2.403 48 Q HA 0.119 4.459 4.340 0.000 0.000 0.203 48 Q C 0.812 176.792 176.000 -0.034 0.000 0.932 48 Q CA 0.418 56.206 55.803 -0.024 0.000 0.945 48 Q CB 1.008 29.735 28.738 -0.018 0.000 1.045 48 Q HN 0.532 nan 8.270 nan 0.000 0.511 49 G N 1.746 110.519 108.800 -0.046 0.000 2.162 49 G HA2 -0.235 3.725 3.960 0.000 0.000 0.260 49 G HA3 -0.235 3.725 3.960 0.000 0.000 0.260 49 G C -0.085 174.769 174.900 -0.078 0.000 0.976 49 G CA -0.032 45.027 45.100 -0.068 0.000 0.655 49 G HN 0.281 nan 8.290 nan 0.000 0.533 50 N N 1.161 119.829 118.700 -0.054 0.000 2.807 50 N HA 0.339 5.079 4.740 0.000 0.000 0.259 50 N C 1.785 177.269 175.510 -0.043 0.000 1.149 50 N CA -0.221 52.805 53.050 -0.039 0.000 1.042 50 N CB 0.576 39.055 38.487 -0.013 0.000 1.367 50 N HN 0.160 nan 8.380 nan 0.000 0.516 51 M N -0.143 119.390 119.600 -0.112 0.000 2.077 51 M HA -0.081 4.399 4.480 0.000 0.000 0.261 51 M C 1.825 178.213 176.300 0.147 0.000 1.070 51 M CA 1.429 56.635 55.300 -0.156 0.000 1.125 51 M CB -1.417 30.724 32.600 -0.765 0.000 1.339 51 M HN 0.234 nan 8.290 nan 0.000 0.409 52 T N 1.580 116.253 114.554 0.197 0.000 2.720 52 T HA -0.115 4.235 4.350 0.000 0.000 0.268 52 T C 1.936 176.734 174.700 0.164 0.000 1.037 52 T CA 1.866 64.130 62.100 0.274 0.000 1.144 52 T CB -0.425 68.556 68.868 0.188 0.000 0.864 52 T HN 0.497 nan 8.240 nan 0.000 0.444 53 A N 1.387 124.264 122.820 0.095 0.000 1.908 53 A HA 0.105 4.425 4.320 0.000 0.000 0.218 53 A C 2.652 180.271 177.584 0.058 0.000 1.181 53 A CA 1.929 54.003 52.037 0.060 0.000 0.627 53 A CB -1.111 17.909 19.000 0.033 0.000 0.818 53 A HN 0.524 nan 8.150 nan 0.000 0.445 54 A N -0.599 122.261 122.820 0.066 0.000 1.933 54 A HA -0.019 4.301 4.320 0.000 0.000 0.218 54 A C 2.125 179.742 177.584 0.056 0.000 1.175 54 A CA 1.720 53.787 52.037 0.050 0.000 0.628 54 A CB -0.587 18.442 19.000 0.048 0.000 0.814 54 A HN 0.697 nan 8.150 nan 0.000 0.444 55 L N 0.036 121.333 121.223 0.123 0.000 2.017 55 L HA -0.206 4.134 4.340 0.000 0.000 0.208 55 L C 2.434 179.317 176.870 0.022 0.000 1.073 55 L CA 2.433 57.318 54.840 0.075 0.000 0.745 55 L CB -0.804 41.351 42.059 0.161 0.000 0.894 55 L HN 0.523 nan 8.230 nan 0.000 0.432 56 Q N -0.755 119.075 119.800 0.049 0.000 2.224 56 Q HA -0.105 4.235 4.340 0.000 0.000 0.203 56 Q C 2.156 178.165 176.000 0.014 0.000 0.970 56 Q CA 1.336 57.159 55.803 0.033 0.000 0.865 56 Q CB -0.312 28.453 28.738 0.044 0.000 0.922 56 Q HN 0.693 nan 8.270 nan 0.000 0.445 57 A N 0.947 123.772 122.820 0.008 0.000 1.930 57 A HA 0.090 4.410 4.320 0.000 0.000 0.215 57 A C 2.255 179.823 177.584 -0.026 0.000 1.176 57 A CA 1.091 53.125 52.037 -0.004 0.000 0.632 57 A CB -0.472 18.527 19.000 -0.002 0.000 0.819 57 A HN 0.346 nan 8.150 nan 0.000 0.445 58 A N -0.395 122.393 122.820 -0.054 0.000 2.067 58 A HA 0.116 4.436 4.320 0.000 0.000 0.219 58 A C 1.799 179.304 177.584 -0.130 0.000 1.158 58 A CA 1.017 52.984 52.037 -0.117 0.000 0.661 58 A CB -0.446 18.449 19.000 -0.175 0.000 0.801 58 A HN 0.443 nan 8.150 nan 0.000 0.452 59 L N -0.814 120.371 121.223 -0.063 0.000 2.612 59 L HA 0.115 4.455 4.340 0.000 0.000 0.230 59 L C 0.962 177.862 176.870 0.049 0.000 1.140 59 L CA 0.019 54.866 54.840 0.012 0.000 0.896 59 L CB -0.185 41.892 42.059 0.030 0.000 1.065 59 L HN 0.258 nan 8.230 nan 0.000 0.447 60 K N 0.923 121.336 120.400 0.022 0.000 2.144 60 K HA 0.097 4.417 4.320 0.000 0.000 0.270 60 K C 0.116 176.739 176.600 0.037 0.000 1.005 60 K CA -0.514 55.789 56.287 0.028 0.000 0.932 60 K CB 0.576 33.084 32.500 0.014 0.000 1.021 60 K HN 0.023 nan 8.250 nan 0.000 0.462 61 N N 2.509 121.231 118.700 0.036 0.000 2.689 61 N HA -0.138 4.602 4.740 0.000 0.000 0.263 61 N C -2.461 173.079 175.510 0.051 0.000 0.987 61 N CA 0.525 53.596 53.050 0.035 0.000 0.782 61 N CB -1.088 37.413 38.487 0.023 0.000 0.903 61 N HN 0.546 nan 8.380 nan 0.000 0.547 62 P HA 0.132 nan 4.420 nan 0.000 0.268 62 P C -2.397 174.937 177.300 0.056 0.000 1.205 62 P CA -1.007 62.156 63.100 0.105 0.000 0.771 62 P CB 0.191 31.961 31.700 0.116 0.000 0.858 63 P HA 0.284 nan 4.420 nan 0.000 0.235 63 P C 0.797 178.103 177.300 0.010 0.000 1.765 63 P CA 0.152 63.270 63.100 0.031 0.000 1.034 63 P CB -0.601 31.122 31.700 0.039 0.000 1.984 64 I N 0.488 121.059 120.570 0.000 0.000 3.111 64 I HA -0.076 4.094 4.170 0.000 0.000 0.272 64 I C 1.040 177.151 176.117 -0.010 0.000 1.268 64 I CA 0.704 61.995 61.300 -0.016 0.000 1.467 64 I CB 0.213 38.201 38.000 -0.020 0.000 1.087 64 I HN 0.110 nan 8.210 nan 0.000 0.467 65 N N -0.376 118.322 118.700 -0.003 0.000 2.181 65 N HA 0.057 4.797 4.740 0.000 0.000 0.207 65 N C 0.595 176.104 175.510 -0.002 0.000 1.182 65 N CA 0.287 53.335 53.050 -0.003 0.000 0.893 65 N CB 0.279 38.765 38.487 -0.002 0.000 1.032 65 N HN 0.248 nan 8.380 nan 0.000 0.513 66 T N -1.250 113.305 114.554 0.001 0.000 2.898 66 T HA 0.223 4.573 4.350 0.000 0.000 0.301 66 T C 1.175 175.876 174.700 0.000 0.000 1.049 66 T CA -0.183 61.918 62.100 0.002 0.000 1.095 66 T CB 2.042 70.915 68.868 0.007 0.000 0.976 66 T HN -0.228 nan 8.240 nan 0.000 0.539 67 K N 0.789 121.189 120.400 -0.000 0.000 2.166 67 K HA 0.059 4.379 4.320 0.000 0.000 0.201 67 K C 1.436 178.037 176.600 0.002 0.000 1.052 67 K CA 0.501 56.787 56.287 -0.001 0.000 0.969 67 K CB -0.105 32.393 32.500 -0.003 0.000 0.761 67 K HN 0.831 nan 8.250 nan 0.000 0.459 68 S N 1.470 117.172 115.700 0.004 0.000 2.531 68 S HA 0.050 4.520 4.470 0.000 0.000 0.279 68 S C 0.945 175.550 174.600 0.009 0.000 1.305 68 S CA -0.269 57.935 58.200 0.006 0.000 1.058 68 S CB 1.358 64.562 63.200 0.006 0.000 0.899 68 S HN 0.087 nan 8.310 nan 0.000 0.493 69 Q N 2.574 122.380 119.800 0.009 0.000 2.436 69 Q HA 0.006 4.346 4.340 0.000 0.000 0.209 69 Q C 2.228 178.237 176.000 0.016 0.000 0.965 69 Q CA 1.110 56.921 55.803 0.013 0.000 0.910 69 Q CB -0.472 28.274 28.738 0.013 0.000 0.980 69 Q HN 0.962 nan 8.270 nan 0.000 0.491 70 A N 0.178 123.006 122.820 0.013 0.000 1.873 70 A HA -0.124 4.196 4.320 0.000 0.000 0.215 70 A C 2.194 179.787 177.584 0.015 0.000 1.186 70 A CA 1.540 53.584 52.037 0.013 0.000 0.616 70 A CB -0.801 18.205 19.000 0.009 0.000 0.823 70 A HN 0.258 nan 8.150 nan 0.000 0.442 71 V N 0.046 119.969 119.914 0.016 0.000 2.427 71 V HA -0.208 3.912 4.120 0.000 0.000 0.248 71 V C 2.219 178.331 176.094 0.030 0.000 1.051 71 V CA 2.585 64.896 62.300 0.019 0.000 1.048 71 V CB -0.562 31.271 31.823 0.016 0.000 0.666 71 V HN 0.596 nan 8.190 nan 0.000 0.456 72 K N -0.376 120.043 120.400 0.032 0.000 2.025 72 K HA -0.148 4.172 4.320 0.000 0.000 0.207 72 K C 1.860 178.496 176.600 0.060 0.000 1.049 72 K CA 1.760 58.075 56.287 0.048 0.000 0.933 72 K CB -0.361 32.157 32.500 0.031 0.000 0.714 72 K HN 0.428 nan 8.250 nan 0.000 0.438 73 D N 0.319 120.744 120.400 0.041 0.000 2.263 73 D HA -0.125 4.515 4.640 0.000 0.000 0.208 73 D C 1.795 178.113 176.300 0.029 0.000 0.971 73 D CA 0.827 54.850 54.000 0.038 0.000 0.867 73 D CB 0.047 40.862 40.800 0.026 0.000 0.929 73 D HN 0.155 nan 8.370 nan 0.000 0.492 74 R N 0.425 120.940 120.500 0.025 0.000 2.055 74 R HA 0.028 4.368 4.340 0.000 0.000 0.226 74 R C 2.060 178.361 176.300 0.002 0.000 1.135 74 R CA 1.282 57.388 56.100 0.010 0.000 0.959 74 R CB -0.165 30.140 30.300 0.008 0.000 0.854 74 R HN 0.062 nan 8.270 nan 0.000 0.431 75 A N 0.376 123.212 122.820 0.026 0.000 1.933 75 A HA -0.061 4.259 4.320 0.000 0.000 0.218 75 A C 2.338 179.897 177.584 -0.042 0.000 1.175 75 A CA 1.678 53.722 52.037 0.012 0.000 0.628 75 A CB -1.258 17.807 19.000 0.109 0.000 0.814 75 A HN 0.611 nan 8.150 nan 0.000 0.444 76 G N -0.864 107.979 108.800 0.072 0.000 2.422 76 G HA2 -0.140 3.820 3.960 0.000 0.000 0.218 76 G HA3 -0.140 3.820 3.960 0.000 0.000 0.218 76 G C 1.820 176.681 174.900 -0.065 0.000 1.146 76 G CA 1.283 46.421 45.100 0.063 0.000 0.769 76 G HN 0.483 nan 8.290 nan 0.000 0.547 77 S N 0.457 116.130 115.700 -0.045 0.000 2.356 77 S HA -0.052 4.419 4.470 0.000 0.000 0.223 77 S C 2.301 176.843 174.600 -0.095 0.000 1.032 77 S CA 0.962 59.128 58.200 -0.057 0.000 1.005 77 S CB -0.236 62.946 63.200 -0.031 0.000 0.867 77 S HN 0.393 nan 8.310 nan 0.000 0.449 78 I N 1.169 121.674 120.570 -0.109 0.000 2.163 78 I HA -0.173 3.997 4.170 0.000 0.000 0.243 78 I C 2.186 178.187 176.117 -0.195 0.000 1.085 78 I CA 0.995 62.219 61.300 -0.126 0.000 1.347 78 I CB -0.568 37.362 38.000 -0.116 0.000 1.044 78 I HN 0.145 nan 8.210 nan 0.000 0.408 79 V N 0.611 120.331 119.914 -0.323 0.000 2.295 79 V HA -0.268 3.852 4.120 0.000 0.000 0.246 79 V C 2.390 178.275 176.094 -0.348 0.000 1.049 79 V CA 1.665 63.690 62.300 -0.457 0.000 1.024 79 V CB -0.601 30.661 31.823 -0.934 0.000 0.648 79 V HN 0.357 nan 8.190 nan 0.000 0.447 80 L N 0.412 121.475 121.223 -0.266 0.000 2.083 80 L HA -0.162 4.178 4.340 0.000 0.000 0.209 80 L C 2.418 179.201 176.870 -0.146 0.000 1.083 80 L CA 2.130 56.847 54.840 -0.205 0.000 0.752 80 L CB -0.798 41.184 42.059 -0.128 0.000 0.899 80 L HN 0.274 nan 8.230 nan 0.000 0.433 81 K N -1.174 119.159 120.400 -0.112 0.000 2.063 81 K HA -0.164 4.156 4.320 0.000 0.000 0.208 81 K C 1.854 178.430 176.600 -0.039 0.000 1.048 81 K CA 1.934 58.184 56.287 -0.062 0.000 0.928 81 K CB -0.101 32.366 32.500 -0.055 0.000 0.713 81 K HN 0.300 nan 8.250 nan 0.000 0.442 82 V N 1.601 121.475 119.914 -0.066 0.000 2.307 82 V HA -0.235 3.885 4.120 0.000 0.000 0.245 82 V C 2.266 178.420 176.094 0.101 0.000 1.045 82 V CA 1.552 63.859 62.300 0.012 0.000 1.024 82 V CB -0.389 31.418 31.823 -0.027 0.000 0.651 82 V HN 0.325 nan 8.190 nan 0.000 0.449 83 L N -0.792 120.343 121.223 -0.145 0.000 2.083 83 L HA -0.181 4.159 4.340 0.000 0.000 0.209 83 L C 2.407 179.385 176.870 0.180 0.000 1.083 83 L CA 1.303 55.987 54.840 -0.260 0.000 0.752 83 L CB -0.581 40.967 42.059 -0.853 0.000 0.899 83 L HN 0.276 nan 8.230 nan 0.000 0.433 84 I N -0.372 120.250 120.570 0.086 0.000 2.353 84 I HA -0.186 3.984 4.170 0.000 0.000 0.248 84 I C 2.459 178.678 176.117 0.170 0.000 1.119 84 I CA 1.203 62.580 61.300 0.129 0.000 1.417 84 I CB -0.395 37.635 38.000 0.051 0.000 1.078 84 I HN 0.055 nan 8.210 nan 0.000 0.421 85 S N -0.277 115.516 115.700 0.155 0.000 2.547 85 S HA 0.007 4.477 4.470 0.000 0.000 0.235 85 S C 0.704 175.375 174.600 0.117 0.000 0.980 85 S CA 0.160 58.422 58.200 0.103 0.000 0.941 85 S CB -0.528 62.700 63.200 0.047 0.000 0.763 85 S HN 0.157 nan 8.310 nan 0.000 0.532 86 F N 2.354 122.395 119.950 0.152 0.000 2.410 86 F HA 0.285 4.812 4.527 0.000 0.000 0.334 86 F C 0.512 176.367 175.800 0.092 0.000 1.134 86 F CA -0.480 57.622 58.000 0.170 0.000 1.227 86 F CB 0.587 39.801 39.000 0.357 0.000 1.194 86 F HN -0.187 nan 8.300 nan 0.000 0.571 87 K N 2.600 123.098 120.400 0.164 0.000 2.201 87 K HA 0.461 4.781 4.320 0.000 0.000 0.278 87 K C 0.682 177.360 176.600 0.131 0.000 1.027 87 K CA 0.030 56.374 56.287 0.096 0.000 0.909 87 K CB 0.965 33.469 32.500 0.007 0.000 1.062 87 K HN 0.584 nan 8.250 nan 0.000 0.465 88 A N 3.071 125.928 122.820 0.062 0.000 1.896 88 A HA -0.283 4.037 4.320 0.000 0.000 0.220 88 A C 1.477 179.040 177.584 -0.034 0.000 1.206 88 A CA 1.963 53.998 52.037 -0.002 0.000 0.647 88 A CB -0.512 18.485 19.000 -0.004 0.000 0.828 88 A HN 0.787 nan 8.150 nan 0.000 0.455 89 N N -0.049 118.647 118.700 -0.008 0.000 2.512 89 N HA -0.065 4.675 4.740 0.000 0.000 0.183 89 N C 0.056 175.564 175.510 -0.003 0.000 1.073 89 N CA 1.219 54.259 53.050 -0.017 0.000 0.911 89 N CB -0.242 38.239 38.487 -0.009 0.000 0.964 89 N HN 0.501 nan 8.380 nan 0.000 0.447 90 D N -0.398 120.035 120.400 0.054 0.000 2.363 90 D HA 0.224 4.864 4.640 0.000 0.000 0.214 90 D C 1.674 178.073 176.300 0.165 0.000 1.093 90 D CA -0.112 53.969 54.000 0.135 0.000 0.837 90 D CB 0.425 41.323 40.800 0.164 0.000 0.948 90 D HN 0.213 nan 8.370 nan 0.000 0.507 91 I N 0.318 120.809 120.570 -0.132 0.000 2.233 91 I HA -0.159 4.011 4.170 0.000 0.000 0.243 91 I C 2.353 178.179 176.117 -0.486 0.000 1.093 91 I CA 0.867 61.775 61.300 -0.654 0.000 1.380 91 I CB 0.002 37.403 38.000 -0.998 0.000 1.067 91 I HN 0.023 nan 8.210 nan 0.000 0.413 92 E N 1.742 121.774 120.200 -0.279 0.000 2.049 92 E HA -0.328 4.022 4.350 0.000 0.000 0.198 92 E C 2.265 178.802 176.600 -0.105 0.000 1.007 92 E CA 1.779 58.073 56.400 -0.175 0.000 0.809 92 E CB -0.042 29.592 29.700 -0.110 0.000 0.749 92 E HN 0.269 nan 8.360 nan 0.000 0.450 93 K N 0.120 120.487 120.400 -0.054 0.000 2.032 93 K HA -0.216 4.104 4.320 0.000 0.000 0.209 93 K C 2.084 178.695 176.600 0.019 0.000 1.048 93 K CA 1.417 57.703 56.287 -0.001 0.000 0.927 93 K CB -0.284 32.236 32.500 0.034 0.000 0.712 93 K HN 0.181 nan 8.250 nan 0.000 0.441 94 A N 0.933 123.773 122.820 0.032 0.000 1.865 94 A HA -0.134 4.186 4.320 0.000 0.000 0.217 94 A C 2.322 179.931 177.584 0.041 0.000 1.191 94 A CA 1.879 53.963 52.037 0.079 0.000 0.623 94 A CB -0.858 18.197 19.000 0.092 0.000 0.826 94 A HN 0.202 nan 8.150 nan 0.000 0.444 95 V N 0.035 119.933 119.914 -0.026 0.000 2.324 95 V HA -0.332 3.788 4.120 0.000 0.000 0.250 95 V C 2.530 178.635 176.094 0.017 0.000 1.060 95 V CA 2.349 64.661 62.300 0.019 0.000 1.042 95 V CB -0.852 30.947 31.823 -0.040 0.000 0.650 95 V HN 0.665 nan 8.190 nan 0.000 0.450 96 Q N -0.163 119.637 119.800 -0.001 0.000 2.488 96 Q HA -0.085 4.255 4.340 0.000 0.000 0.211 96 Q C 2.209 178.220 176.000 0.019 0.000 0.967 96 Q CA 1.230 57.036 55.803 0.006 0.000 0.926 96 Q CB -0.074 28.662 28.738 -0.004 0.000 0.992 96 Q HN 0.821 nan 8.270 nan 0.000 0.506 97 S N -0.696 115.023 115.700 0.032 0.000 2.528 97 S HA 0.088 4.558 4.470 0.000 0.000 0.219 97 S C 0.730 175.353 174.600 0.039 0.000 0.985 97 S CA -0.197 58.026 58.200 0.038 0.000 0.914 97 S CB 0.033 63.265 63.200 0.054 0.000 0.776 97 S HN 0.129 nan 8.310 nan 0.000 0.526 98 L N 2.711 123.958 121.223 0.040 0.000 2.421 98 L HA 0.447 4.787 4.340 0.000 0.000 0.263 98 L C 0.263 177.151 176.870 0.029 0.000 1.122 98 L CA -0.965 53.899 54.840 0.039 0.000 0.804 98 L CB 0.457 42.544 42.059 0.047 0.000 1.150 98 L HN 0.284 nan 8.230 nan 0.000 0.457 99 D N 0.550 120.966 120.400 0.027 0.000 2.432 99 D HA 0.125 4.765 4.640 0.000 0.000 0.258 99 D C 0.551 176.863 176.300 0.020 0.000 1.146 99 D CA -0.632 53.380 54.000 0.021 0.000 1.015 99 D CB 0.772 41.584 40.800 0.019 0.000 1.107 99 D HN 0.161 nan 8.370 nan 0.000 0.529 100 K N 0.320 120.729 120.400 0.016 0.000 2.089 100 K HA -0.150 4.170 4.320 0.000 0.000 0.210 100 K C 1.499 178.108 176.600 0.015 0.000 1.048 100 K CA 1.174 57.469 56.287 0.014 0.000 0.926 100 K CB -0.664 31.841 32.500 0.010 0.000 0.714 100 K HN 0.466 nan 8.250 nan 0.000 0.448 101 N N 0.349 119.058 118.700 0.015 0.000 2.166 101 N HA -0.115 4.625 4.740 0.000 0.000 0.186 101 N C 1.931 177.454 175.510 0.022 0.000 1.019 101 N CA 1.450 54.508 53.050 0.014 0.000 0.856 101 N CB -0.523 37.972 38.487 0.014 0.000 0.993 101 N HN 0.385 nan 8.380 nan 0.000 0.426 102 G N 1.075 109.892 108.800 0.028 0.000 2.421 102 G HA2 -0.173 3.787 3.960 0.000 0.000 0.216 102 G HA3 -0.173 3.787 3.960 0.000 0.000 0.216 102 G C 1.750 176.676 174.900 0.043 0.000 1.171 102 G CA 0.788 45.912 45.100 0.039 0.000 0.775 102 G HN 0.187 nan 8.290 nan 0.000 0.543 103 V N 1.426 121.362 119.914 0.036 0.000 2.332 103 V HA -0.179 3.941 4.120 0.000 0.000 0.248 103 V C 2.575 178.689 176.094 0.032 0.000 1.055 103 V CA 2.230 64.552 62.300 0.037 0.000 1.038 103 V CB -0.458 31.381 31.823 0.026 0.000 0.651 103 V HN 0.253 nan 8.190 nan 0.000 0.450 104 D N -0.254 120.160 120.400 0.022 0.000 2.117 104 D HA -0.138 4.502 4.640 0.000 0.000 0.197 104 D C 1.922 178.227 176.300 0.008 0.000 0.987 104 D CA 1.088 55.096 54.000 0.013 0.000 0.829 104 D CB -0.302 40.499 40.800 0.002 0.000 0.961 104 D HN 0.345 nan 8.370 nan 0.000 0.460 105 L N 0.493 121.724 121.223 0.013 0.000 2.056 105 L HA -0.070 4.270 4.340 0.000 0.000 0.207 105 L C 2.047 178.951 176.870 0.057 0.000 1.078 105 L CA 1.162 56.003 54.840 0.001 0.000 0.749 105 L CB -0.707 41.381 42.059 0.048 0.000 0.901 105 L HN 0.015 nan 8.230 nan 0.000 0.433 106 L N -0.751 120.528 121.223 0.093 0.000 1.989 106 L HA -0.239 4.101 4.340 0.000 0.000 0.211 106 L C 2.473 179.388 176.870 0.074 0.000 1.071 106 L CA 2.372 57.269 54.840 0.094 0.000 0.749 106 L CB -0.812 41.276 42.059 0.049 0.000 0.890 106 L HN 0.425 nan 8.230 nan 0.000 0.431 107 M N -0.411 119.230 119.600 0.069 0.000 2.144 107 M HA -0.239 4.241 4.480 0.000 0.000 0.260 107 M C 2.140 178.563 176.300 0.206 0.000 1.067 107 M CA 1.821 57.195 55.300 0.124 0.000 1.095 107 M CB -0.402 32.273 32.600 0.126 0.000 1.365 107 M HN 0.219 nan 8.290 nan 0.000 0.406 108 K N -1.640 118.801 120.400 0.069 0.000 2.057 108 K HA -0.167 4.153 4.320 0.000 0.000 0.206 108 K C 1.991 178.574 176.600 -0.029 0.000 1.050 108 K CA 1.830 58.109 56.287 -0.014 0.000 0.935 108 K CB -0.411 31.972 32.500 -0.195 0.000 0.715 108 K HN 0.420 nan 8.250 nan 0.000 0.439 109 Y N 0.996 121.291 120.300 -0.008 0.000 2.242 109 Y HA -0.153 4.397 4.550 0.000 0.000 0.291 109 Y C 2.168 177.985 175.900 -0.137 0.000 1.137 109 Y CA 0.678 58.733 58.100 -0.075 0.000 1.181 109 Y CB -0.075 38.306 38.460 -0.131 0.000 0.989 109 Y HN -0.007 nan 8.280 nan 0.000 0.527 110 I N -1.228 119.329 120.570 -0.021 0.000 2.163 110 I HA -0.373 3.797 4.170 0.000 0.000 0.243 110 I C 1.750 177.611 176.117 -0.427 0.000 1.085 110 I CA 1.619 62.744 61.300 -0.293 0.000 1.347 110 I CB -0.525 37.308 38.000 -0.277 0.000 1.044 110 I HN 0.212 nan 8.210 nan 0.000 0.408 111 Y N 0.743 120.991 120.300 -0.087 0.000 2.274 111 Y HA -0.219 4.331 4.550 0.000 0.000 0.290 111 Y C 2.602 178.548 175.900 0.077 0.000 1.145 111 Y CA 1.238 59.408 58.100 0.116 0.000 1.203 111 Y CB -0.200 38.361 38.460 0.169 0.000 0.984 111 Y HN 0.010 nan 8.280 nan 0.000 0.533 112 K N 0.154 120.641 120.400 0.146 0.000 2.002 112 K HA -0.128 4.192 4.320 0.000 0.000 0.209 112 K C 2.362 179.001 176.600 0.064 0.000 1.048 112 K CA 1.319 57.670 56.287 0.106 0.000 0.930 112 K CB -0.917 31.649 32.500 0.109 0.000 0.714 112 K HN 0.428 nan 8.250 nan 0.000 0.438 113 G N 0.077 108.853 108.800 -0.040 0.000 2.442 113 G HA2 -0.234 3.726 3.960 0.000 0.000 0.219 113 G HA3 -0.234 3.726 3.960 0.000 0.000 0.219 113 G C 1.545 176.440 174.900 -0.008 0.000 1.141 113 G CA 0.484 45.531 45.100 -0.088 0.000 0.763 113 G HN 0.309 nan 8.290 nan 0.000 0.554 114 F N 0.910 120.868 119.950 0.014 0.000 2.373 114 F HA -0.037 4.490 4.527 0.000 0.000 0.300 114 F C 2.566 178.380 175.800 0.024 0.000 1.080 114 F CA 0.797 58.800 58.000 0.004 0.000 1.417 114 F CB 0.175 39.168 39.000 -0.011 0.000 1.070 114 F HN 0.273 nan 8.300 nan 0.000 0.546 115 E N -1.025 119.299 120.200 0.208 0.000 2.474 115 E HA 0.031 4.381 4.350 0.000 0.000 0.194 115 E C 0.234 176.888 176.600 0.090 0.000 1.041 115 E CA 0.168 56.648 56.400 0.134 0.000 0.874 115 E CB 0.252 30.021 29.700 0.114 0.000 0.914 115 E HN 0.040 nan 8.360 nan 0.000 0.498 116 S N 1.973 117.723 115.700 0.083 0.000 2.235 116 S HA 0.265 4.735 4.470 0.000 0.000 0.152 116 S C -2.516 172.117 174.600 0.055 0.000 1.649 116 S CA -0.934 57.299 58.200 0.056 0.000 1.277 116 S CB 0.932 64.154 63.200 0.037 0.000 1.299 116 S HN 0.013 nan 8.310 nan 0.000 0.388 117 P HA 0.457 nan 4.420 nan 0.000 0.275 117 P C -0.722 176.605 177.300 0.045 0.000 1.228 117 P CA -0.141 62.999 63.100 0.067 0.000 0.786 117 P CB 0.837 32.581 31.700 0.073 0.000 0.927 118 S N 0.538 116.264 115.700 0.043 0.000 2.561 118 S HA 0.246 4.716 4.470 0.000 0.000 0.292 118 S C -1.403 173.216 174.600 0.033 0.000 1.107 118 S CA -1.014 57.205 58.200 0.032 0.000 0.969 118 S CB 0.114 63.329 63.200 0.025 0.000 1.150 118 S HN 0.484 nan 8.310 nan 0.000 0.451 119 D N 3.731 124.149 120.400 0.030 0.000 3.142 119 D HA -0.162 4.478 4.640 0.000 0.000 0.221 119 D C 0.412 176.735 176.300 0.038 0.000 1.193 119 D CA 1.656 55.675 54.000 0.030 0.000 0.900 119 D CB -1.366 39.449 40.800 0.025 0.000 0.886 119 D HN 0.939 nan 8.370 nan 0.000 0.399 120 N N -1.660 117.066 118.700 0.043 0.000 2.732 120 N HA -0.315 4.425 4.740 0.000 0.000 0.250 120 N C 1.386 176.936 175.510 0.067 0.000 1.097 120 N CA 1.392 54.474 53.050 0.053 0.000 0.812 120 N CB -1.678 36.837 38.487 0.048 0.000 1.148 120 N HN 0.649 nan 8.380 nan 0.000 0.572 121 S N -0.772 114.965 115.700 0.063 0.000 2.383 121 S HA -0.084 4.386 4.470 0.000 0.000 0.229 121 S C 1.883 176.536 174.600 0.088 0.000 1.030 121 S CA 1.554 59.792 58.200 0.064 0.000 1.002 121 S CB -0.289 62.938 63.200 0.044 0.000 0.829 121 S HN 0.354 nan 8.310 nan 0.000 0.467 122 S N 1.732 117.502 115.700 0.117 0.000 2.453 122 S HA 0.299 4.769 4.470 0.000 0.000 0.231 122 S C 2.237 176.946 174.600 0.183 0.000 1.005 122 S CA 0.660 58.978 58.200 0.196 0.000 0.949 122 S CB -0.624 62.698 63.200 0.204 0.000 0.774 122 S HN 0.781 nan 8.310 nan 0.000 0.510 123 A N 0.723 123.616 122.820 0.121 0.000 1.902 123 A HA -0.053 4.267 4.320 0.000 0.000 0.217 123 A C 2.291 179.947 177.584 0.119 0.000 1.181 123 A CA 1.618 53.716 52.037 0.101 0.000 0.623 123 A CB -0.847 18.196 19.000 0.072 0.000 0.818 123 A HN 0.379 nan 8.150 nan 0.000 0.443 124 V N -0.389 119.608 119.914 0.138 0.000 2.649 124 V HA -0.041 4.079 4.120 0.000 0.000 0.248 124 V C 2.256 178.514 176.094 0.273 0.000 1.054 124 V CA 1.332 63.740 62.300 0.180 0.000 1.073 124 V CB -0.285 31.666 31.823 0.212 0.000 0.699 124 V HN 0.564 nan 8.190 nan 0.000 0.463 125 L N -0.573 120.780 121.223 0.217 0.000 2.131 125 L HA -0.161 4.179 4.340 0.000 0.000 0.210 125 L C 2.343 179.342 176.870 0.215 0.000 1.092 125 L CA 1.553 56.476 54.840 0.139 0.000 0.759 125 L CB -0.313 41.658 42.059 -0.147 0.000 0.903 125 L HN 0.342 nan 8.230 nan 0.000 0.435 126 L N -1.001 120.390 121.223 0.281 0.000 2.201 126 L HA -0.183 4.157 4.340 0.000 0.000 0.212 126 L C 2.662 179.649 176.870 0.197 0.000 1.105 126 L CA 0.639 55.646 54.840 0.279 0.000 0.775 126 L CB -0.324 41.841 42.059 0.177 0.000 0.913 126 L HN 0.343 nan 8.230 nan 0.000 0.440 127 Q N -1.167 118.716 119.800 0.139 0.000 2.137 127 Q HA -0.161 4.179 4.340 0.000 0.000 0.198 127 Q C 2.019 178.004 176.000 -0.025 0.000 0.960 127 Q CA 1.477 57.292 55.803 0.020 0.000 0.847 127 Q CB -0.306 28.396 28.738 -0.060 0.000 0.915 127 Q HN 0.529 nan 8.270 nan 0.000 0.448 128 W N 0.534 121.824 121.300 -0.017 0.000 2.381 128 W HA -0.147 4.513 4.660 -0.000 0.000 0.301 128 W C 2.404 178.900 176.519 -0.038 0.000 1.205 128 W CA 1.243 58.545 57.345 -0.072 0.000 1.285 128 W CB -0.547 28.835 29.460 -0.130 0.000 1.133 128 W HN 0.383 nan 8.180 nan 0.000 0.521 129 H N 0.707 119.872 119.070 0.159 0.000 2.352 129 H HA -0.197 4.359 4.556 0.000 0.000 0.299 129 H C 1.995 177.371 175.328 0.079 0.000 1.097 129 H CA 2.204 58.310 56.048 0.097 0.000 1.311 129 H CB -0.345 29.492 29.762 0.126 0.000 1.377 129 H HN 0.272 nan 8.280 nan 0.000 0.504 130 E N 0.409 120.738 120.200 0.214 0.000 2.038 130 E HA -0.208 4.142 4.350 0.000 0.000 0.195 130 E C 2.077 178.686 176.600 0.015 0.000 1.000 130 E CA 1.438 57.910 56.400 0.120 0.000 0.803 130 E CB 0.132 29.878 29.700 0.077 0.000 0.750 130 E HN 0.202 nan 8.360 nan 0.000 0.448 131 K N 0.351 120.732 120.400 -0.032 0.000 2.057 131 K HA -0.010 4.310 4.320 0.000 0.000 0.206 131 K C 1.844 178.418 176.600 -0.044 0.000 1.050 131 K CA 1.228 57.472 56.287 -0.071 0.000 0.935 131 K CB -0.444 31.953 32.500 -0.172 0.000 0.715 131 K HN 0.244 nan 8.250 nan 0.000 0.439 132 A N 0.553 123.360 122.820 -0.022 0.000 1.933 132 A HA -0.137 4.183 4.320 0.000 0.000 0.218 132 A C 2.071 179.618 177.584 -0.061 0.000 1.175 132 A CA 1.378 53.405 52.037 -0.017 0.000 0.628 132 A CB -0.590 18.410 19.000 -0.000 0.000 0.814 132 A HN 0.258 nan 8.150 nan 0.000 0.444 133 L N -0.298 120.855 121.223 -0.116 0.000 2.093 133 L HA -0.002 4.338 4.340 0.000 0.000 0.208 133 L C 2.606 179.460 176.870 -0.027 0.000 1.085 133 L CA 2.080 56.865 54.840 -0.091 0.000 0.755 133 L CB -0.750 41.255 42.059 -0.091 0.000 0.904 133 L HN 0.321 nan 8.230 nan 0.000 0.435 134 A N -0.653 122.155 122.820 -0.020 0.000 1.972 134 A HA -0.051 4.269 4.320 0.000 0.000 0.219 134 A C 2.381 179.959 177.584 -0.010 0.000 1.169 134 A CA 1.746 53.777 52.037 -0.010 0.000 0.635 134 A CB -0.933 18.059 19.000 -0.014 0.000 0.810 134 A HN 0.574 nan 8.150 nan 0.000 0.446 135 A N -1.073 121.739 122.820 -0.013 0.000 1.878 135 A HA 0.328 4.648 4.320 0.000 0.000 0.213 135 A C 2.225 179.808 177.584 -0.002 0.000 1.192 135 A CA 1.463 53.496 52.037 -0.006 0.000 0.619 135 A CB -0.918 18.079 19.000 -0.004 0.000 0.837 135 A HN 0.737 nan 8.150 nan 0.000 0.446 136 G N -1.441 107.357 108.800 -0.004 0.000 3.088 136 G HA2 0.452 4.412 3.960 0.000 0.000 0.217 136 G HA3 0.452 4.412 3.960 0.000 0.000 0.217 136 G C 0.927 175.828 174.900 0.002 0.000 1.159 136 G CA 0.642 45.743 45.100 0.001 0.000 0.760 136 G HN 1.566 nan 8.290 nan 0.000 0.550 137 G N -0.816 107.985 108.800 0.001 0.000 2.877 137 G HA2 -0.156 3.804 3.960 0.000 0.000 0.279 137 G HA3 -0.156 3.804 3.960 0.000 0.000 0.279 137 G C 0.969 175.879 174.900 0.017 0.000 1.431 137 G CA -0.085 45.021 45.100 0.009 0.000 0.883 137 G HN 0.877 nan 8.290 nan 0.000 0.547 138 V N 1.390 121.321 119.914 0.028 0.000 2.720 138 V HA 0.054 4.174 4.120 0.000 0.000 0.256 138 V C 2.739 178.851 176.094 0.030 0.000 1.082 138 V CA 3.211 65.537 62.300 0.042 0.000 1.101 138 V CB -0.922 30.927 31.823 0.043 0.000 0.693 138 V HN 1.827 nan 8.190 nan 0.000 0.479 139 G N -0.119 108.691 108.800 0.017 0.000 2.432 139 G HA2 -0.282 3.678 3.960 0.000 0.000 0.219 139 G HA3 -0.282 3.678 3.960 0.000 0.000 0.219 139 G C 1.786 176.690 174.900 0.006 0.000 1.135 139 G CA 1.234 46.339 45.100 0.008 0.000 0.767 139 G HN 0.750 nan 8.290 nan 0.000 0.550 140 S N 0.333 116.040 115.700 0.012 0.000 2.423 140 S HA 0.031 4.502 4.470 0.000 0.000 0.231 140 S C 2.243 176.855 174.600 0.021 0.000 1.014 140 S CA 0.873 59.081 58.200 0.013 0.000 0.965 140 S CB -0.244 62.966 63.200 0.015 0.000 0.785 140 S HN 0.372 nan 8.310 nan 0.000 0.495 141 I N 1.051 121.644 120.570 0.037 0.000 2.333 141 I HA -0.047 4.123 4.170 0.000 0.000 0.246 141 I C 2.353 178.442 176.117 -0.046 0.000 1.106 141 I CA 0.545 61.863 61.300 0.030 0.000 1.411 141 I CB -0.366 37.705 38.000 0.118 0.000 1.082 141 I HN 0.177 nan 8.210 nan 0.000 0.420 142 V N 1.101 121.003 119.914 -0.021 0.000 2.392 142 V HA -0.277 3.843 4.120 0.000 0.000 0.249 142 V C 2.349 178.414 176.094 -0.048 0.000 1.059 142 V CA 1.860 64.139 62.300 -0.034 0.000 1.051 142 V CB -0.750 31.062 31.823 -0.017 0.000 0.658 142 V HN 0.385 nan 8.190 nan 0.000 0.455 143 R N -0.919 119.557 120.500 -0.040 0.000 2.323 143 R HA 0.037 4.377 4.340 0.000 0.000 0.198 143 R C 1.871 178.133 176.300 -0.063 0.000 0.988 143 R CA 0.377 56.451 56.100 -0.042 0.000 1.041 143 R CB 0.041 30.325 30.300 -0.027 0.000 0.926 143 R HN 0.410 nan 8.270 nan 0.000 0.476 144 V N 0.611 120.469 119.914 -0.095 0.000 2.599 144 V HA -0.107 4.013 4.120 0.000 0.000 0.245 144 V C 2.077 178.083 176.094 -0.146 0.000 1.046 144 V CA 1.129 63.346 62.300 -0.139 0.000 1.065 144 V CB -0.125 31.542 31.823 -0.260 0.000 0.703 144 V HN 0.264 nan 8.190 nan 0.000 0.464 145 L N 0.761 121.899 121.223 -0.142 0.000 2.056 145 L HA -0.101 4.239 4.340 0.000 0.000 0.207 145 L C 2.448 179.273 176.870 -0.075 0.000 1.078 145 L CA 2.089 56.861 54.840 -0.113 0.000 0.749 145 L CB -0.962 41.038 42.059 -0.099 0.000 0.901 145 L HN 0.539 nan 8.230 nan 0.000 0.433 146 T N -2.664 111.852 114.554 -0.063 0.000 3.144 146 T HA 0.377 4.727 4.350 0.000 0.000 0.249 146 T C 0.664 175.341 174.700 -0.038 0.000 1.089 146 T CA -0.048 62.024 62.100 -0.048 0.000 0.989 146 T CB -0.103 68.739 68.868 -0.042 0.000 0.992 146 T HN 0.181 nan 8.240 nan 0.000 0.540 147 A N 1.725 124.518 122.820 -0.045 0.000 2.454 147 A HA 0.517 4.837 4.320 0.000 0.000 0.260 147 A C 1.364 178.934 177.584 -0.023 0.000 1.106 147 A CA -0.715 51.301 52.037 -0.036 0.000 0.780 147 A CB 0.407 19.376 19.000 -0.052 0.000 1.044 147 A HN 0.227 nan 8.150 nan 0.000 0.498 148 R N 1.211 121.709 120.500 -0.004 0.000 2.156 148 R HA 0.062 4.402 4.340 0.000 0.000 0.207 148 R C -0.406 175.896 176.300 0.004 0.000 1.040 148 R CA 0.890 57.000 56.100 0.016 0.000 1.013 148 R CB -0.257 30.074 30.300 0.051 0.000 0.931 148 R HN 0.625 nan 8.270 nan 0.000 0.465 149 K N 0.516 120.911 120.400 -0.008 0.000 2.367 149 K HA 0.292 4.612 4.320 0.000 0.000 0.263 149 K C -0.354 176.223 176.600 -0.038 0.000 1.000 149 K CA -0.136 56.140 56.287 -0.017 0.000 0.891 149 K CB 2.179 34.671 32.500 -0.013 0.000 1.117 149 K HN -0.194 nan 8.250 nan 0.000 0.443 150 T N 0.000 114.526 114.554 -0.047 0.000 3.816 150 T HA 0.000 4.350 4.350 0.000 0.000 0.228 150 T CA 0.000 62.051 62.100 -0.081 0.000 1.349 150 T CB 0.000 68.821 68.868 -0.078 0.000 0.612 150 T HN 0.000 nan 8.240 nan 0.000 0.658