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 3f51_1_D DATA FIRST_RESID 20 DATA SEQUENCE APEPLLREAL GAALRSFRAD KGVTLRELAE ASRVSPGYLS ELERGRKEVS DATA SEQUENCE SELLASVCHA LGASVADVLI EAAGSMALQA AQEDLARVLE WSH 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 20 A HA 0.000 nan 4.320 nan 0.000 0.244 20 A C 0.000 177.579 177.584 -0.008 0.000 1.274 20 A CA 0.000 52.031 52.037 -0.010 0.000 0.836 20 A CB 0.000 18.994 19.000 -0.010 0.000 0.831 21 P HA -0.010 nan 4.420 nan 0.000 0.221 21 P C 0.367 177.665 177.300 -0.004 0.000 1.150 21 P CA 0.890 63.986 63.100 -0.006 0.000 0.800 21 P CB 0.270 31.965 31.700 -0.007 0.000 0.787 22 E N 1.439 121.636 120.200 -0.005 0.000 2.194 22 E HA 0.220 4.570 4.350 0.000 0.000 0.284 22 E C -2.107 174.491 176.600 -0.004 0.000 1.035 22 E CA -2.512 53.886 56.400 -0.004 0.000 0.836 22 E CB 0.397 30.095 29.700 -0.004 0.000 1.070 22 E HN 0.040 nan 8.360 nan 0.000 0.401 23 P HA -0.079 nan 4.420 nan 0.000 0.267 23 P C -0.518 176.780 177.300 -0.004 0.000 1.201 23 P CA 0.218 63.316 63.100 -0.003 0.000 0.775 23 P CB 0.433 32.133 31.700 -0.001 0.000 0.854 24 L N 2.151 123.371 121.223 -0.006 0.000 2.467 24 L HA -0.011 4.329 4.340 0.000 0.000 0.270 24 L C 2.010 178.876 176.870 -0.006 0.000 1.205 24 L CA -0.491 54.345 54.840 -0.006 0.000 0.828 24 L CB 0.002 42.056 42.059 -0.008 0.000 1.101 24 L HN 0.373 nan 8.230 nan 0.000 0.479 25 L N 3.093 124.313 121.223 -0.006 0.000 1.997 25 L HA -0.255 4.085 4.340 0.000 0.000 0.216 25 L C 2.806 179.671 176.870 -0.008 0.000 1.074 25 L CA 2.124 56.960 54.840 -0.006 0.000 0.763 25 L CB -0.659 41.397 42.059 -0.005 0.000 0.890 25 L HN 0.754 nan 8.230 nan 0.000 0.434 26 R N -0.797 119.696 120.500 -0.012 0.000 2.127 26 R HA -0.168 4.172 4.340 0.000 0.000 0.238 26 R C 1.904 178.192 176.300 -0.020 0.000 1.134 26 R CA 1.762 57.851 56.100 -0.018 0.000 0.975 26 R CB -0.896 29.390 30.300 -0.024 0.000 0.865 26 R HN 0.519 nan 8.270 nan 0.000 0.447 27 E N 1.132 121.323 120.200 -0.015 0.000 2.072 27 E HA -0.084 4.266 4.350 0.000 0.000 0.190 27 E C 2.232 178.828 176.600 -0.006 0.000 0.982 27 E CA 1.061 57.453 56.400 -0.013 0.000 0.803 27 E CB -0.095 29.599 29.700 -0.011 0.000 0.755 27 E HN 0.512 nan 8.360 nan 0.000 0.453 28 A N 1.194 124.012 122.820 -0.002 0.000 1.898 28 A HA -0.109 4.212 4.320 0.000 0.000 0.216 28 A C 2.182 179.772 177.584 0.010 0.000 1.181 28 A CA 0.858 52.898 52.037 0.006 0.000 0.620 28 A CB -0.559 18.445 19.000 0.007 0.000 0.819 28 A HN 0.118 nan 8.150 nan 0.000 0.442 29 L N -0.689 120.535 121.223 0.000 0.000 2.083 29 L HA -0.127 4.213 4.340 0.000 0.000 0.209 29 L C 2.815 179.684 176.870 -0.002 0.000 1.083 29 L CA 1.064 55.901 54.840 -0.005 0.000 0.752 29 L CB -0.719 41.329 42.059 -0.018 0.000 0.899 29 L HN 0.511 nan 8.230 nan 0.000 0.433 30 G N -0.567 108.227 108.800 -0.009 0.000 2.418 30 G HA2 -0.259 3.701 3.960 0.000 0.000 0.217 30 G HA3 -0.259 3.701 3.960 0.000 0.000 0.217 30 G C 1.728 176.632 174.900 0.007 0.000 1.158 30 G CA 0.799 45.892 45.100 -0.012 0.000 0.771 30 G HN 0.477 nan 8.290 nan 0.000 0.545 31 A N 0.995 123.824 122.820 0.014 0.000 1.930 31 A HA 0.375 4.695 4.320 0.000 0.000 0.217 31 A C 2.791 180.410 177.584 0.059 0.000 1.175 31 A CA 2.002 54.054 52.037 0.026 0.000 0.627 31 A CB -0.669 18.341 19.000 0.018 0.000 0.815 31 A HN 0.719 nan 8.150 nan 0.000 0.443 32 A N 0.074 122.941 122.820 0.079 0.000 1.877 32 A HA -0.059 4.261 4.320 0.000 0.000 0.216 32 A C 2.148 179.879 177.584 0.244 0.000 1.186 32 A CA 1.495 53.635 52.037 0.170 0.000 0.620 32 A CB -0.681 18.408 19.000 0.148 0.000 0.822 32 A HN 0.469 nan 8.150 nan 0.000 0.443 33 L N -0.940 120.349 121.223 0.109 0.000 2.042 33 L HA -0.236 4.104 4.340 0.000 0.000 0.210 33 L C 2.796 179.736 176.870 0.118 0.000 1.076 33 L CA 2.003 56.893 54.840 0.083 0.000 0.749 33 L CB -0.520 41.545 42.059 0.009 0.000 0.893 33 L HN 0.507 nan 8.230 nan 0.000 0.432 34 R N -0.201 120.347 120.500 0.080 0.000 2.096 34 R HA -0.152 4.188 4.340 0.000 0.000 0.235 34 R C 2.393 178.733 176.300 0.066 0.000 1.127 34 R CA 1.764 57.899 56.100 0.058 0.000 0.968 34 R CB -0.123 30.195 30.300 0.030 0.000 0.861 34 R HN 0.191 nan 8.270 nan 0.000 0.440 35 S N 0.011 115.759 115.700 0.080 0.000 2.368 35 S HA -0.083 4.387 4.470 0.000 0.000 0.224 35 S C 1.499 176.091 174.600 -0.014 0.000 1.029 35 S CA 1.282 59.491 58.200 0.015 0.000 0.988 35 S CB -0.274 62.914 63.200 -0.019 0.000 0.838 35 S HN 0.284 nan 8.310 nan 0.000 0.462 36 F N 1.615 121.557 119.950 -0.013 0.000 2.134 36 F HA -0.018 4.509 4.527 0.000 0.000 0.299 36 F C 2.510 178.304 175.800 -0.010 0.000 1.097 36 F CA 1.210 59.202 58.000 -0.013 0.000 1.264 36 F CB -0.280 38.709 39.000 -0.020 0.000 1.001 36 F HN 0.072 nan 8.300 nan 0.000 0.479 37 R N 0.511 121.112 120.500 0.170 0.000 2.070 37 R HA -0.150 4.190 4.340 0.000 0.000 0.233 37 R C 2.374 178.704 176.300 0.050 0.000 1.137 37 R CA 1.486 57.642 56.100 0.092 0.000 0.945 37 R CB -0.628 29.713 30.300 0.068 0.000 0.845 37 R HN 0.216 nan 8.270 nan 0.000 0.430 38 A N 0.601 123.440 122.820 0.031 0.000 1.978 38 A HA -0.233 4.087 4.320 0.000 0.000 0.220 38 A C 1.792 179.370 177.584 -0.010 0.000 1.170 38 A CA 2.032 54.073 52.037 0.007 0.000 0.636 38 A CB -0.716 18.283 19.000 -0.003 0.000 0.810 38 A HN 0.636 nan 8.150 nan 0.000 0.448 39 D N -0.668 119.715 120.400 -0.028 0.000 2.144 39 D HA -0.060 4.580 4.640 0.000 0.000 0.200 39 D C 2.071 178.359 176.300 -0.020 0.000 0.978 39 D CA 2.026 55.993 54.000 -0.053 0.000 0.833 39 D CB -0.114 40.608 40.800 -0.129 0.000 0.961 39 D HN 0.377 nan 8.370 nan 0.000 0.470 40 K N -0.032 120.374 120.400 0.011 0.000 2.366 40 K HA 0.255 4.575 4.320 0.000 0.000 0.198 40 K C 1.688 178.298 176.600 0.017 0.000 1.044 40 K CA 1.004 57.307 56.287 0.025 0.000 0.973 40 K CB -1.057 31.475 32.500 0.053 0.000 0.767 40 K HN 0.434 nan 8.250 nan 0.000 0.475 41 G N -0.458 108.350 108.800 0.013 0.000 2.182 41 G HA2 -0.143 3.817 3.960 0.000 0.000 0.248 41 G HA3 -0.143 3.817 3.960 0.000 0.000 0.248 41 G C 0.056 174.965 174.900 0.015 0.000 1.042 41 G CA 0.179 45.284 45.100 0.009 0.000 0.775 41 G HN 0.685 nan 8.290 nan 0.000 0.501 42 V N 1.499 121.426 119.914 0.021 0.000 2.439 42 V HA 0.677 4.797 4.120 0.000 0.000 0.282 42 V C 1.295 177.403 176.094 0.022 0.000 1.039 42 V CA 0.115 62.429 62.300 0.024 0.000 0.913 42 V CB 1.527 33.369 31.823 0.032 0.000 0.983 42 V HN 0.758 nan 8.190 nan 0.000 0.460 43 T N 2.833 117.399 114.554 0.019 0.000 2.788 43 T HA 0.209 4.559 4.350 0.000 0.000 0.287 43 T C 1.015 175.727 174.700 0.021 0.000 1.007 43 T CA -0.379 61.732 62.100 0.018 0.000 1.005 43 T CB 0.743 69.620 68.868 0.015 0.000 1.012 43 T HN 0.281 nan 8.240 nan 0.000 0.530 44 L N 1.529 122.764 121.223 0.020 0.000 2.056 44 L HA 0.094 4.434 4.340 0.000 0.000 0.207 44 L C 3.359 180.244 176.870 0.026 0.000 1.078 44 L CA 2.393 57.247 54.840 0.023 0.000 0.749 44 L CB -1.840 40.231 42.059 0.020 0.000 0.901 44 L HN 0.965 nan 8.230 nan 0.000 0.433 45 R N -0.167 120.346 120.500 0.022 0.000 2.081 45 R HA -0.179 4.161 4.340 0.000 0.000 0.235 45 R C 2.099 178.412 176.300 0.022 0.000 1.131 45 R CA 1.801 57.915 56.100 0.022 0.000 0.960 45 R CB -1.479 28.831 30.300 0.018 0.000 0.856 45 R HN 0.613 nan 8.270 nan 0.000 0.436 46 E N 0.037 120.249 120.200 0.020 0.000 2.070 46 E HA -0.179 4.171 4.350 0.000 0.000 0.197 46 E C 2.114 178.729 176.600 0.024 0.000 1.004 46 E CA 1.434 57.846 56.400 0.021 0.000 0.805 46 E CB -0.166 29.546 29.700 0.020 0.000 0.744 46 E HN 0.364 nan 8.360 nan 0.000 0.451 47 L N 0.624 121.863 121.223 0.027 0.000 2.072 47 L HA -0.049 4.291 4.340 0.000 0.000 0.205 47 L C 2.150 179.040 176.870 0.032 0.000 1.079 47 L CA 1.813 56.671 54.840 0.030 0.000 0.752 47 L CB -0.623 41.455 42.059 0.032 0.000 0.906 47 L HN 0.045 nan 8.230 nan 0.000 0.436 48 A N -0.751 122.090 122.820 0.035 0.000 1.865 48 A HA -0.286 4.034 4.320 0.000 0.000 0.217 48 A C 2.322 179.923 177.584 0.028 0.000 1.191 48 A CA 1.955 54.015 52.037 0.040 0.000 0.623 48 A CB -0.855 18.171 19.000 0.044 0.000 0.826 48 A HN 0.585 nan 8.150 nan 0.000 0.444 49 E N -0.188 120.026 120.200 0.023 0.000 2.049 49 E HA -0.206 4.144 4.350 0.000 0.000 0.198 49 E C 2.197 178.807 176.600 0.017 0.000 1.007 49 E CA 1.306 57.716 56.400 0.017 0.000 0.809 49 E CB -0.291 29.418 29.700 0.015 0.000 0.749 49 E HN 0.517 nan 8.360 nan 0.000 0.450 50 A N 0.201 123.033 122.820 0.020 0.000 1.978 50 A HA -0.125 4.195 4.320 0.000 0.000 0.220 50 A C 2.227 179.825 177.584 0.024 0.000 1.170 50 A CA 1.815 53.865 52.037 0.022 0.000 0.636 50 A CB -0.224 18.791 19.000 0.025 0.000 0.810 50 A HN 0.240 nan 8.150 nan 0.000 0.448 51 S N -2.005 113.709 115.700 0.025 0.000 2.535 51 S HA 0.328 4.798 4.470 0.000 0.000 0.214 51 S C 1.144 175.754 174.600 0.016 0.000 0.980 51 S CA 1.008 59.224 58.200 0.026 0.000 0.907 51 S CB 0.093 63.312 63.200 0.033 0.000 0.790 51 S HN 1.295 nan 8.310 nan 0.000 0.510 52 R N 0.190 120.697 120.500 0.011 0.000 3.336 52 R HA -0.090 4.250 4.340 0.000 0.000 0.260 52 R C -0.002 176.290 176.300 -0.014 0.000 1.032 52 R CA 0.914 57.013 56.100 -0.001 0.000 0.693 52 R CB -3.015 27.281 30.300 -0.007 0.000 1.134 52 R HN 0.811 nan 8.270 nan 0.000 0.433 53 V N -2.585 117.330 119.914 0.002 0.000 3.074 53 V HA 0.961 5.081 4.120 0.000 0.000 0.314 53 V C 0.810 176.920 176.094 0.026 0.000 1.117 53 V CA -0.517 61.779 62.300 -0.007 0.000 1.014 53 V CB 2.171 34.016 31.823 0.038 0.000 1.057 53 V HN 1.476 nan 8.190 nan 0.000 0.438 54 S N 1.182 116.902 115.700 0.034 0.000 2.585 54 S HA 0.355 4.825 4.470 0.000 0.000 0.273 54 S C -1.373 173.284 174.600 0.095 0.000 1.339 54 S CA -0.397 57.838 58.200 0.059 0.000 1.028 54 S CB 0.780 64.018 63.200 0.063 0.000 0.906 54 S HN 0.811 nan 8.310 nan 0.000 0.528 55 P HA 0.049 nan 4.420 nan 0.000 0.221 55 P C 1.574 178.911 177.300 0.062 0.000 1.150 55 P CA 1.312 64.448 63.100 0.060 0.000 0.800 55 P CB -0.518 31.205 31.700 0.038 0.000 0.787 56 G N -0.577 108.266 108.800 0.071 0.000 2.404 56 G HA2 -0.299 3.661 3.960 0.000 0.000 0.215 56 G HA3 -0.299 3.661 3.960 0.000 0.000 0.215 56 G C 1.618 176.561 174.900 0.073 0.000 1.174 56 G CA 0.468 45.604 45.100 0.061 0.000 0.780 56 G HN 0.206 nan 8.290 nan 0.000 0.537 57 Y N 0.508 120.809 120.300 0.002 0.000 2.224 57 Y HA -0.031 4.519 4.550 0.000 0.000 0.289 57 Y C 2.437 178.338 175.900 0.001 0.000 1.146 57 Y CA 1.466 59.566 58.100 0.001 0.000 1.182 57 Y CB -0.110 38.350 38.460 0.001 0.000 0.983 57 Y HN 0.144 nan 8.280 nan 0.000 0.524 58 L N -0.772 120.523 121.223 0.120 0.000 2.217 58 L HA -0.087 4.253 4.340 0.000 0.000 0.211 58 L C 2.601 179.448 176.870 -0.038 0.000 1.107 58 L CA 1.915 56.782 54.840 0.045 0.000 0.783 58 L CB -0.923 41.188 42.059 0.088 0.000 0.919 58 L HN 0.277 nan 8.230 nan 0.000 0.442 59 S N -0.882 114.801 115.700 -0.029 0.000 2.355 59 S HA -0.161 4.309 4.470 0.000 0.000 0.222 59 S C 1.917 176.472 174.600 -0.075 0.000 1.031 59 S CA 1.201 59.379 58.200 -0.036 0.000 0.993 59 S CB -0.274 62.916 63.200 -0.016 0.000 0.859 59 S HN 0.530 nan 8.310 nan 0.000 0.453 60 E N 0.996 121.123 120.200 -0.122 0.000 2.153 60 E HA -0.097 4.253 4.350 0.000 0.000 0.194 60 E C 2.102 178.585 176.600 -0.194 0.000 0.988 60 E CA 0.745 57.051 56.400 -0.156 0.000 0.811 60 E CB -0.453 29.125 29.700 -0.204 0.000 0.746 60 E HN 0.535 nan 8.360 nan 0.000 0.466 61 L N 1.125 122.191 121.223 -0.262 0.000 2.027 61 L HA -0.183 4.157 4.340 0.000 0.000 0.206 61 L C 2.155 178.962 176.870 -0.107 0.000 1.074 61 L CA 1.451 56.159 54.840 -0.220 0.000 0.745 61 L CB -0.101 41.823 42.059 -0.226 0.000 0.898 61 L HN 0.069 nan 8.230 nan 0.000 0.433 62 E N -0.197 119.958 120.200 -0.075 0.000 2.153 62 E HA -0.237 4.113 4.350 0.000 0.000 0.194 62 E C 1.989 178.568 176.600 -0.036 0.000 0.988 62 E CA 0.909 57.287 56.400 -0.037 0.000 0.811 62 E CB -0.029 29.660 29.700 -0.018 0.000 0.746 62 E HN 0.491 nan 8.360 nan 0.000 0.466 63 R N -0.241 120.229 120.500 -0.049 0.000 2.323 63 R HA 0.018 4.358 4.340 0.000 0.000 0.198 63 R C 1.069 177.343 176.300 -0.043 0.000 0.988 63 R CA 0.478 56.554 56.100 -0.041 0.000 1.041 63 R CB 0.102 30.376 30.300 -0.043 0.000 0.926 63 R HN 0.231 nan 8.270 nan 0.000 0.476 64 G N 1.204 109.973 108.800 -0.052 0.000 2.160 64 G HA2 -0.333 3.627 3.960 0.000 0.000 0.251 64 G HA3 -0.333 3.627 3.960 0.000 0.000 0.251 64 G C 0.639 175.507 174.900 -0.054 0.000 1.008 64 G CA 0.238 45.310 45.100 -0.046 0.000 0.724 64 G HN 0.382 nan 8.290 nan 0.000 0.514 65 R N -0.859 119.595 120.500 -0.077 0.000 2.393 65 R HA 0.173 4.513 4.340 0.000 0.000 0.244 65 R C 0.227 176.466 176.300 -0.102 0.000 0.920 65 R CA 0.124 56.178 56.100 -0.076 0.000 1.076 65 R CB 0.352 30.609 30.300 -0.072 0.000 1.119 65 R HN 0.122 nan 8.270 nan 0.000 0.524 66 K N 1.145 121.466 120.400 -0.131 0.000 2.468 66 K HA 0.217 4.537 4.320 0.000 0.000 0.252 66 K C -0.826 175.732 176.600 -0.070 0.000 0.932 66 K CA -0.645 55.558 56.287 -0.139 0.000 0.794 66 K CB 2.367 34.648 32.500 -0.364 0.000 1.241 66 K HN -0.109 nan 8.250 nan 0.000 0.428 67 E N 2.010 122.203 120.200 -0.011 0.000 2.166 67 E HA 0.063 4.413 4.350 0.000 0.000 0.279 67 E C -0.266 176.373 176.600 0.064 0.000 1.095 67 E CA -0.233 56.178 56.400 0.018 0.000 0.888 67 E CB 1.233 30.947 29.700 0.024 0.000 1.041 67 E HN 0.241 nan 8.360 nan 0.000 0.414 68 V N 3.526 123.475 119.914 0.057 0.000 2.546 68 V HA 0.131 4.251 4.120 0.000 0.000 0.284 68 V C 0.431 176.566 176.094 0.068 0.000 1.050 68 V CA -0.391 61.971 62.300 0.103 0.000 0.981 68 V CB 1.299 33.170 31.823 0.081 0.000 0.990 68 V HN 0.765 nan 8.190 nan 0.000 0.474 69 S N 4.755 120.498 115.700 0.070 0.000 2.576 69 S HA 0.088 4.558 4.470 0.000 0.000 0.272 69 S C 1.240 175.857 174.600 0.029 0.000 1.352 69 S CA 0.323 58.546 58.200 0.038 0.000 1.021 69 S CB 1.086 64.302 63.200 0.026 0.000 0.887 69 S HN 0.900 nan 8.310 nan 0.000 0.542 70 S N 1.636 117.348 115.700 0.019 0.000 2.382 70 S HA -0.120 4.350 4.470 0.000 0.000 0.228 70 S C 1.751 176.364 174.600 0.022 0.000 1.027 70 S CA 1.668 59.877 58.200 0.015 0.000 0.991 70 S CB -0.564 62.643 63.200 0.013 0.000 0.823 70 S HN 0.840 nan 8.310 nan 0.000 0.469 71 E N 1.099 121.312 120.200 0.023 0.000 2.047 71 E HA -0.075 4.275 4.350 0.000 0.000 0.191 71 E C 2.032 178.651 176.600 0.032 0.000 0.987 71 E CA 0.649 57.066 56.400 0.027 0.000 0.799 71 E CB -0.373 29.336 29.700 0.014 0.000 0.752 71 E HN 0.286 nan 8.360 nan 0.000 0.449 72 L N 0.546 121.785 121.223 0.025 0.000 2.042 72 L HA -0.127 4.213 4.340 0.000 0.000 0.210 72 L C 2.070 178.958 176.870 0.030 0.000 1.076 72 L CA 1.387 56.245 54.840 0.031 0.000 0.749 72 L CB -0.585 41.500 42.059 0.043 0.000 0.893 72 L HN 0.210 nan 8.230 nan 0.000 0.432 73 L N -0.008 121.227 121.223 0.020 0.000 2.042 73 L HA -0.141 4.199 4.340 0.000 0.000 0.210 73 L C 2.494 179.332 176.870 -0.053 0.000 1.076 73 L CA 2.163 56.993 54.840 -0.016 0.000 0.749 73 L CB -1.188 40.857 42.059 -0.022 0.000 0.893 73 L HN 0.311 nan 8.230 nan 0.000 0.432 74 A N -1.629 121.191 122.820 -0.000 0.000 1.902 74 A HA -0.225 4.096 4.320 0.000 0.000 0.217 74 A C 2.514 180.188 177.584 0.149 0.000 1.181 74 A CA 1.921 53.995 52.037 0.062 0.000 0.623 74 A CB -1.206 17.924 19.000 0.217 0.000 0.818 74 A HN 0.548 nan 8.150 nan 0.000 0.443 75 S N -0.579 115.191 115.700 0.116 0.000 2.353 75 S HA -0.161 4.309 4.470 0.000 0.000 0.222 75 S C 1.943 176.569 174.600 0.043 0.000 1.035 75 S CA 1.897 60.156 58.200 0.098 0.000 1.025 75 S CB -0.586 62.646 63.200 0.053 0.000 0.902 75 S HN 0.313 nan 8.310 nan 0.000 0.440 76 V N 1.190 121.102 119.914 -0.003 0.000 2.261 76 V HA -0.228 3.892 4.120 0.000 0.000 0.246 76 V C 2.724 178.763 176.094 -0.092 0.000 1.047 76 V CA 2.017 64.301 62.300 -0.027 0.000 1.015 76 V CB -1.116 30.697 31.823 -0.017 0.000 0.642 76 V HN 0.699 nan 8.190 nan 0.000 0.446 77 C N -0.146 119.028 119.300 -0.210 0.000 2.432 77 C HA -0.181 4.280 4.460 0.000 0.000 0.277 77 C C 2.598 177.400 174.990 -0.313 0.000 1.249 77 C CA 1.303 60.111 59.018 -0.349 0.000 1.725 77 C CB -1.432 25.986 27.740 -0.537 0.000 2.028 77 C HN 0.700 nan 8.230 nan 0.000 0.477 78 H N 0.898 119.943 119.070 -0.041 0.000 2.457 78 H HA 0.076 4.632 4.556 0.000 0.000 0.294 78 H C 2.321 177.644 175.328 -0.009 0.000 1.064 78 H CA 1.244 57.277 56.048 -0.024 0.000 1.330 78 H CB -0.241 29.509 29.762 -0.020 0.000 1.395 78 H HN 0.489 nan 8.280 nan 0.000 0.541 79 A N 0.765 123.626 122.820 0.068 0.000 2.019 79 A HA -0.077 4.243 4.320 0.000 0.000 0.219 79 A C 1.942 179.548 177.584 0.037 0.000 1.164 79 A CA 1.064 53.130 52.037 0.048 0.000 0.644 79 A CB -0.386 18.634 19.000 0.034 0.000 0.805 79 A HN 0.385 nan 8.150 nan 0.000 0.449 80 L N -1.343 119.891 121.223 0.018 0.000 2.592 80 L HA 0.207 4.547 4.340 0.000 0.000 0.227 80 L C 1.552 178.454 176.870 0.054 0.000 1.127 80 L CA 0.452 55.314 54.840 0.037 0.000 0.884 80 L CB -0.071 42.011 42.059 0.038 0.000 1.065 80 L HN 0.561 nan 8.230 nan 0.000 0.457 81 G N 0.695 109.522 108.800 0.046 0.000 2.160 81 G HA2 -0.253 3.707 3.960 0.000 0.000 0.251 81 G HA3 -0.253 3.707 3.960 0.000 0.000 0.251 81 G C 0.199 175.132 174.900 0.055 0.000 1.008 81 G CA 0.268 45.405 45.100 0.062 0.000 0.724 81 G HN 0.502 nan 8.290 nan 0.000 0.514 82 A N -0.257 122.551 122.820 -0.020 0.000 2.340 82 A HA 0.918 5.238 4.320 0.000 0.000 0.331 82 A C 0.606 178.089 177.584 -0.169 0.000 1.140 82 A CA 0.585 52.569 52.037 -0.088 0.000 0.801 82 A CB 1.153 19.965 19.000 -0.313 0.000 1.234 82 A HN 1.840 nan 8.150 nan 0.000 0.469 83 S N 0.670 116.305 115.700 -0.108 0.000 2.603 83 S HA 0.310 4.780 4.470 0.000 0.000 0.268 83 S C 1.048 175.511 174.600 -0.228 0.000 1.317 83 S CA -0.142 57.999 58.200 -0.098 0.000 1.012 83 S CB 0.967 64.166 63.200 -0.001 0.000 0.926 83 S HN 0.769 nan 8.310 nan 0.000 0.539 84 V N 2.068 121.863 119.914 -0.198 0.000 2.343 84 V HA -0.164 3.956 4.120 0.000 0.000 0.247 84 V C 2.951 178.965 176.094 -0.134 0.000 1.051 84 V CA 2.180 64.362 62.300 -0.196 0.000 1.036 84 V CB -1.864 29.889 31.823 -0.116 0.000 0.654 84 V HN 1.034 nan 8.190 nan 0.000 0.451 85 A N 0.290 123.068 122.820 -0.069 0.000 1.892 85 A HA -0.302 4.018 4.320 0.000 0.000 0.218 85 A C 1.987 179.551 177.584 -0.034 0.000 1.188 85 A CA 2.310 54.326 52.037 -0.036 0.000 0.631 85 A CB -0.715 18.281 19.000 -0.007 0.000 0.822 85 A HN 0.542 nan 8.150 nan 0.000 0.447 86 D N -0.458 119.918 120.400 -0.040 0.000 2.144 86 D HA -0.079 4.561 4.640 0.000 0.000 0.199 86 D C 2.055 178.356 176.300 0.003 0.000 0.984 86 D CA 1.319 55.336 54.000 0.028 0.000 0.834 86 D CB -0.435 40.424 40.800 0.100 0.000 0.955 86 D HN 0.246 nan 8.370 nan 0.000 0.465 87 V N 1.247 121.006 119.914 -0.258 0.000 2.295 87 V HA -0.206 3.914 4.120 0.000 0.000 0.246 87 V C 2.660 178.716 176.094 -0.063 0.000 1.049 87 V CA 1.051 63.160 62.300 -0.319 0.000 1.024 87 V CB -0.494 31.038 31.823 -0.485 0.000 0.648 87 V HN 0.233 nan 8.190 nan 0.000 0.447 88 L N -0.636 120.548 121.223 -0.065 0.000 2.043 88 L HA -0.231 4.109 4.340 0.000 0.000 0.212 88 L C 2.418 179.296 176.870 0.013 0.000 1.075 88 L CA 1.893 56.720 54.840 -0.022 0.000 0.752 88 L CB -0.646 41.397 42.059 -0.025 0.000 0.891 88 L HN 0.304 nan 8.230 nan 0.000 0.432 89 I N -0.054 120.533 120.570 0.029 0.000 2.252 89 I HA -0.282 3.888 4.170 0.000 0.000 0.245 89 I C 2.636 178.793 176.117 0.066 0.000 1.102 89 I CA 1.257 62.585 61.300 0.046 0.000 1.385 89 I CB -0.170 37.861 38.000 0.053 0.000 1.064 89 I HN 0.263 nan 8.210 nan 0.000 0.414 90 E N 1.590 121.861 120.200 0.117 0.000 2.058 90 E HA -0.246 4.104 4.350 0.000 0.000 0.194 90 E C 2.117 178.768 176.600 0.085 0.000 0.997 90 E CA 1.837 58.317 56.400 0.132 0.000 0.801 90 E CB -0.193 29.675 29.700 0.281 0.000 0.746 90 E HN 0.412 nan 8.360 nan 0.000 0.450 91 A N 0.921 123.784 122.820 0.073 0.000 1.908 91 A HA -0.082 4.238 4.320 0.000 0.000 0.218 91 A C 2.487 180.087 177.584 0.027 0.000 1.181 91 A CA 2.245 54.307 52.037 0.041 0.000 0.627 91 A CB -1.171 17.843 19.000 0.022 0.000 0.818 91 A HN 0.451 nan 8.150 nan 0.000 0.445 92 A N -0.458 122.377 122.820 0.024 0.000 1.858 92 A HA 0.117 4.437 4.320 0.000 0.000 0.216 92 A C 2.479 180.074 177.584 0.017 0.000 1.190 92 A CA 2.046 54.093 52.037 0.017 0.000 0.617 92 A CB -1.546 17.463 19.000 0.016 0.000 0.827 92 A HN 0.776 nan 8.150 nan 0.000 0.443 93 G N 0.021 108.834 108.800 0.023 0.000 2.491 93 G HA2 -0.292 3.668 3.960 0.000 0.000 0.218 93 G HA3 -0.292 3.668 3.960 0.000 0.000 0.218 93 G C 2.039 176.947 174.900 0.015 0.000 1.180 93 G CA 2.240 47.351 45.100 0.018 0.000 0.774 93 G HN 0.960 nan 8.290 nan 0.000 0.562 94 S N -0.121 115.590 115.700 0.019 0.000 2.402 94 S HA 0.014 4.485 4.470 0.000 0.000 0.229 94 S C 2.392 176.998 174.600 0.010 0.000 1.021 94 S CA 1.401 59.609 58.200 0.013 0.000 0.974 94 S CB -0.299 62.911 63.200 0.016 0.000 0.800 94 S HN 0.320 nan 8.310 nan 0.000 0.484 95 M N 1.532 121.138 119.600 0.010 0.000 2.067 95 M HA -0.054 4.426 4.480 0.000 0.000 0.260 95 M C 2.799 179.101 176.300 0.004 0.000 1.069 95 M CA 1.767 57.070 55.300 0.006 0.000 1.117 95 M CB -0.905 31.698 32.600 0.006 0.000 1.334 95 M HN 0.585 nan 8.290 nan 0.000 0.407 96 A N 0.202 123.025 122.820 0.005 0.000 1.908 96 A HA -0.203 4.117 4.320 0.000 0.000 0.218 96 A C 2.041 179.626 177.584 0.003 0.000 1.181 96 A CA 1.532 53.572 52.037 0.004 0.000 0.627 96 A CB -0.885 18.117 19.000 0.005 0.000 0.818 96 A HN 0.457 nan 8.150 nan 0.000 0.445 97 L N -0.653 120.573 121.223 0.004 0.000 2.017 97 L HA -0.170 4.170 4.340 0.000 0.000 0.208 97 L C 2.429 179.300 176.870 0.002 0.000 1.073 97 L CA 2.246 57.087 54.840 0.002 0.000 0.745 97 L CB -0.775 41.285 42.059 0.002 0.000 0.894 97 L HN 0.407 nan 8.230 nan 0.000 0.432 98 Q N -0.388 119.413 119.800 0.002 0.000 2.061 98 Q HA -0.207 4.133 4.340 0.000 0.000 0.204 98 Q C 2.211 178.211 176.000 0.001 0.000 0.984 98 Q CA 1.995 57.799 55.803 0.002 0.000 0.846 98 Q CB -0.396 28.343 28.738 0.002 0.000 0.902 98 Q HN 0.681 nan 8.270 nan 0.000 0.421 99 A N 0.576 123.396 122.820 0.001 0.000 1.908 99 A HA -0.135 4.185 4.320 0.000 0.000 0.218 99 A C 2.247 179.831 177.584 -0.000 0.000 1.181 99 A CA 2.036 54.073 52.037 -0.001 0.000 0.627 99 A CB -0.637 18.362 19.000 -0.002 0.000 0.818 99 A HN 0.424 nan 8.150 nan 0.000 0.445 100 A N -1.099 121.722 122.820 0.001 0.000 1.929 100 A HA -0.123 4.197 4.320 0.000 0.000 0.216 100 A C 2.114 179.700 177.584 0.002 0.000 1.176 100 A CA 1.467 53.505 52.037 0.001 0.000 0.628 100 A CB -0.469 18.532 19.000 0.001 0.000 0.816 100 A HN 0.629 nan 8.150 nan 0.000 0.444 101 Q N -0.952 118.849 119.800 0.002 0.000 2.084 101 Q HA -0.216 4.124 4.340 0.000 0.000 0.202 101 Q C 2.115 178.119 176.000 0.006 0.000 0.978 101 Q CA 1.683 57.488 55.803 0.003 0.000 0.844 101 Q CB -0.113 28.626 28.738 0.002 0.000 0.898 101 Q HN 0.732 nan 8.270 nan 0.000 0.426 102 E N 1.004 121.207 120.200 0.005 0.000 2.047 102 E HA -0.193 4.157 4.350 0.000 0.000 0.191 102 E C 1.399 178.004 176.600 0.008 0.000 0.987 102 E CA 1.540 57.944 56.400 0.006 0.000 0.799 102 E CB -0.058 29.644 29.700 0.003 0.000 0.752 102 E HN 0.230 nan 8.360 nan 0.000 0.449 103 D N -0.068 120.334 120.400 0.004 0.000 2.123 103 D HA -0.167 4.473 4.640 0.000 0.000 0.196 103 D C 1.987 178.294 176.300 0.012 0.000 0.992 103 D CA 0.958 54.960 54.000 0.003 0.000 0.833 103 D CB -0.383 40.416 40.800 -0.002 0.000 0.954 103 D HN 0.199 nan 8.370 nan 0.000 0.455 104 L N 1.093 122.324 121.223 0.012 0.000 1.989 104 L HA -0.154 4.186 4.340 0.000 0.000 0.211 104 L C 2.200 179.086 176.870 0.025 0.000 1.071 104 L CA 2.126 56.977 54.840 0.017 0.000 0.749 104 L CB -0.940 41.125 42.059 0.010 0.000 0.890 104 L HN -0.004 nan 8.230 nan 0.000 0.431 105 A N -0.238 122.595 122.820 0.022 0.000 1.884 105 A HA -0.317 4.003 4.320 0.000 0.000 0.219 105 A C 2.423 180.037 177.584 0.050 0.000 1.197 105 A CA 2.437 54.492 52.037 0.031 0.000 0.637 105 A CB -0.744 18.271 19.000 0.024 0.000 0.827 105 A HN 0.550 nan 8.150 nan 0.000 0.450 106 R N -1.055 119.472 120.500 0.045 0.000 2.091 106 R HA -0.089 4.251 4.340 0.000 0.000 0.238 106 R C 2.053 178.413 176.300 0.100 0.000 1.136 106 R CA 1.426 57.563 56.100 0.061 0.000 0.959 106 R CB -0.639 29.674 30.300 0.023 0.000 0.856 106 R HN 0.393 nan 8.270 nan 0.000 0.437 107 V N 1.433 121.395 119.914 0.080 0.000 2.343 107 V HA -0.232 3.888 4.120 0.000 0.000 0.247 107 V C 2.214 178.400 176.094 0.154 0.000 1.051 107 V CA 1.710 64.079 62.300 0.116 0.000 1.036 107 V CB -0.345 31.521 31.823 0.072 0.000 0.654 107 V HN 0.292 nan 8.190 nan 0.000 0.451 108 L N 0.081 121.366 121.223 0.103 0.000 2.141 108 L HA -0.119 4.221 4.340 0.000 0.000 0.209 108 L C 2.891 179.843 176.870 0.136 0.000 1.094 108 L CA 1.761 56.655 54.840 0.090 0.000 0.763 108 L CB -0.942 41.137 42.059 0.033 0.000 0.908 108 L HN 0.520 nan 8.230 nan 0.000 0.437 109 E N -0.491 119.799 120.200 0.150 0.000 2.208 109 E HA -0.271 4.079 4.350 0.000 0.000 0.193 109 E C 1.886 178.614 176.600 0.214 0.000 0.988 109 E CA 1.014 57.512 56.400 0.164 0.000 0.828 109 E CB -0.926 28.860 29.700 0.144 0.000 0.763 109 E HN 0.662 nan 8.360 nan 0.000 0.478 110 W N -0.216 121.108 121.300 0.039 0.000 2.576 110 W HA 0.077 4.737 4.660 0.000 0.000 0.270 110 W C 2.061 178.604 176.519 0.040 0.000 1.255 110 W CA 1.341 58.704 57.345 0.031 0.000 1.314 110 W CB 0.275 29.748 29.460 0.021 0.000 1.101 110 W HN 0.393 nan 8.180 nan 0.000 0.595 111 S N -1.272 114.494 115.700 0.111 0.000 2.548 111 S HA 0.060 4.530 4.470 0.000 0.000 0.215 111 S C 0.265 174.913 174.600 0.081 0.000 0.976 111 S CA 0.210 58.437 58.200 0.046 0.000 0.908 111 S CB -0.143 63.121 63.200 0.107 0.000 0.781 111 S HN 0.208 nan 8.310 nan 0.000 0.519 112 H N 0.000 119.035 119.070 -0.058 0.000 2.539 112 H HA 0.000 4.556 4.556 0.000 0.000 0.296 112 H CA 0.000 56.018 56.048 -0.050 0.000 1.023 112 H CB 0.000 29.753 29.762 -0.016 0.000 1.292 112 H HN 0.000 nan 8.280 nan 0.000 0.496