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 1eto_1_A DATA FIRST_RESID 9 DATA SEQUENCE DVLTVSTVXX XDQVTQKPLR DSVKQALKNY FAQLNGQDVN DLYELVLAEV DATA SEQUENCE EQPLLDMVMQ YTLGNQTRAA LMMGINRGTL RKKLKKYGMN 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 D HA 0.000 nan 4.640 nan 0.000 0.175 9 D C 0.000 176.294 176.300 -0.010 0.000 2.045 9 D CA 0.000 53.996 54.000 -0.007 0.000 0.868 9 D CB 0.000 40.797 40.800 -0.006 0.000 0.688 10 V N -1.909 117.997 119.914 -0.013 0.000 2.951 10 V HA 0.275 4.395 4.120 -0.000 0.000 0.255 10 V C 0.821 176.901 176.094 -0.023 0.000 1.088 10 V CA 0.545 62.834 62.300 -0.019 0.000 1.109 10 V CB -0.182 31.628 31.823 -0.022 0.000 0.724 10 V HN 0.265 nan 8.190 nan 0.000 0.471 11 L N 3.160 124.370 121.223 -0.021 0.000 2.283 11 L HA 0.634 4.974 4.340 -0.000 0.000 0.281 11 L C 0.007 176.866 176.870 -0.018 0.000 1.033 11 L CA 0.144 54.970 54.840 -0.023 0.000 0.848 11 L CB 1.214 43.258 42.059 -0.024 0.000 1.226 11 L HN 0.468 nan 8.230 nan 0.000 0.429 12 T N 0.178 114.721 114.554 -0.018 0.000 2.883 12 T HA 0.761 5.111 4.350 -0.000 0.000 0.301 12 T C -0.445 174.246 174.700 -0.014 0.000 1.158 12 T CA -0.784 61.307 62.100 -0.014 0.000 1.007 12 T CB 2.237 71.098 68.868 -0.011 0.000 1.186 12 T HN 0.226 nan 8.240 nan 0.000 0.499 13 V N -1.132 118.776 119.914 -0.011 0.000 3.001 13 V HA 0.851 4.971 4.120 -0.000 0.000 0.314 13 V C -0.132 175.958 176.094 -0.008 0.000 1.099 13 V CA -0.971 61.322 62.300 -0.011 0.000 0.989 13 V CB 1.720 33.536 31.823 -0.011 0.000 1.040 13 V HN 1.051 nan 8.190 nan 0.000 0.434 14 S N 2.286 117.982 115.700 -0.007 0.000 2.545 14 S HA 0.671 5.141 4.470 -0.000 0.000 0.275 14 S C 0.262 174.859 174.600 -0.004 0.000 1.299 14 S CA 0.023 58.220 58.200 -0.005 0.000 1.048 14 S CB 0.856 64.053 63.200 -0.004 0.000 0.938 14 S HN 1.308 nan 8.310 nan 0.000 0.496 15 T N -0.762 113.791 114.554 -0.002 0.000 2.909 15 T HA 0.754 5.104 4.350 -0.000 0.000 0.299 15 T C -0.297 174.402 174.700 -0.001 0.000 1.073 15 T CA -0.834 61.265 62.100 -0.001 0.000 0.999 15 T CB 0.873 69.741 68.868 -0.001 0.000 1.098 15 T HN 0.348 nan 8.240 nan 0.000 0.477 21 Q N 0.670 120.470 119.800 0.000 0.000 2.260 21 Q HA 0.450 4.790 4.340 -0.000 0.000 0.238 21 Q C -0.391 175.609 176.000 0.000 0.000 0.948 21 Q CA -0.518 55.285 55.803 0.000 0.000 0.895 21 Q CB 1.847 30.585 28.738 0.000 0.000 1.218 21 Q HN 0.214 nan 8.270 nan 0.000 0.470 22 V N 0.155 120.069 119.914 -0.000 0.000 2.483 22 V HA 0.830 4.949 4.120 -0.000 0.000 0.295 22 V C -0.455 175.639 176.094 -0.001 0.000 1.035 22 V CA -0.217 62.083 62.300 -0.000 0.000 0.896 22 V CB 1.656 33.478 31.823 -0.001 0.000 0.986 22 V HN 0.760 nan 8.190 nan 0.000 0.447 23 T N 3.461 118.014 114.554 -0.001 0.000 2.883 23 T HA 0.488 4.838 4.350 -0.000 0.000 0.296 23 T C -1.053 173.646 174.700 -0.002 0.000 1.117 23 T CA -0.588 61.511 62.100 -0.001 0.000 1.006 23 T CB 2.074 70.941 68.868 -0.001 0.000 1.191 23 T HN 0.878 nan 8.240 nan 0.000 0.508 24 Q N 2.363 122.161 119.800 -0.002 0.000 2.243 24 Q HA 0.437 4.777 4.340 -0.000 0.000 0.252 24 Q C -0.407 175.592 176.000 -0.003 0.000 0.909 24 Q CA -0.358 55.443 55.803 -0.004 0.000 0.922 24 Q CB 1.618 30.354 28.738 -0.005 0.000 1.215 24 Q HN 0.732 nan 8.270 nan 0.000 0.427 25 K N 1.073 121.471 120.400 -0.004 0.000 2.426 25 K HA 0.642 4.962 4.320 -0.000 0.000 0.251 25 K C -2.741 173.857 176.600 -0.004 0.000 0.941 25 K CA -1.988 54.297 56.287 -0.003 0.000 0.808 25 K CB 2.063 34.562 32.500 -0.001 0.000 1.265 25 K HN 0.140 nan 8.250 nan 0.000 0.432 26 P HA -0.099 nan 4.420 nan 0.000 0.267 26 P C 0.552 177.849 177.300 -0.005 0.000 1.200 26 P CA -0.395 62.702 63.100 -0.004 0.000 0.772 26 P CB 0.606 32.305 31.700 -0.002 0.000 0.855 27 L N 4.438 125.656 121.223 -0.009 0.000 2.131 27 L HA -0.177 4.162 4.340 -0.000 0.000 0.210 27 L C 2.689 179.555 176.870 -0.007 0.000 1.092 27 L CA 1.675 56.508 54.840 -0.011 0.000 0.759 27 L CB -0.998 41.051 42.059 -0.017 0.000 0.903 27 L HN 0.345 nan 8.230 nan 0.000 0.435 28 R N -1.271 119.227 120.500 -0.003 0.000 2.170 28 R HA -0.184 4.156 4.340 -0.000 0.000 0.242 28 R C 1.438 177.743 176.300 0.008 0.000 1.145 28 R CA 1.671 57.773 56.100 0.003 0.000 0.984 28 R CB -1.122 29.182 30.300 0.006 0.000 0.869 28 R HN 0.319 nan 8.270 nan 0.000 0.455 29 D N 0.807 121.211 120.400 0.006 0.000 2.178 29 D HA -0.044 4.596 4.640 -0.000 0.000 0.202 29 D C 1.789 178.095 176.300 0.010 0.000 0.974 29 D CA 1.315 55.321 54.000 0.009 0.000 0.841 29 D CB -0.017 40.787 40.800 0.006 0.000 0.953 29 D HN 0.221 nan 8.370 nan 0.000 0.478 30 S N -0.282 115.420 115.700 0.004 0.000 2.371 30 S HA -0.077 4.393 4.470 -0.000 0.000 0.224 30 S C 2.316 176.919 174.600 0.005 0.000 1.029 30 S CA 0.453 58.654 58.200 0.002 0.000 0.978 30 S CB -0.146 63.050 63.200 -0.008 0.000 0.833 30 S HN 0.080 nan 8.310 nan 0.000 0.466 31 V N 2.274 122.189 119.914 0.001 0.000 2.287 31 V HA -0.234 3.886 4.120 -0.000 0.000 0.248 31 V C 2.408 178.519 176.094 0.029 0.000 1.053 31 V CA 1.984 64.286 62.300 0.003 0.000 1.027 31 V CB -0.602 31.220 31.823 -0.001 0.000 0.646 31 V HN 0.435 nan 8.190 nan 0.000 0.447 32 K N -0.170 120.252 120.400 0.036 0.000 2.032 32 K HA -0.286 4.034 4.320 -0.000 0.000 0.209 32 K C 2.362 179.003 176.600 0.069 0.000 1.048 32 K CA 2.080 58.401 56.287 0.057 0.000 0.927 32 K CB -0.239 32.286 32.500 0.042 0.000 0.712 32 K HN 0.547 nan 8.250 nan 0.000 0.441 33 Q N -0.115 119.714 119.800 0.048 0.000 2.061 33 Q HA -0.195 4.145 4.340 -0.000 0.000 0.204 33 Q C 1.899 177.937 176.000 0.063 0.000 0.984 33 Q CA 1.728 57.561 55.803 0.049 0.000 0.846 33 Q CB -0.210 28.546 28.738 0.031 0.000 0.902 33 Q HN 0.448 nan 8.270 nan 0.000 0.421 34 A N 0.697 123.546 122.820 0.050 0.000 1.902 34 A HA -0.136 4.184 4.320 -0.000 0.000 0.217 34 A C 2.055 179.695 177.584 0.093 0.000 1.181 34 A CA 1.141 53.207 52.037 0.048 0.000 0.623 34 A CB -0.630 18.375 19.000 0.008 0.000 0.818 34 A HN 0.451 nan 8.150 nan 0.000 0.443 35 L N -0.522 120.772 121.223 0.118 0.000 2.141 35 L HA -0.174 4.166 4.340 -0.000 0.000 0.209 35 L C 2.598 179.690 176.870 0.370 0.000 1.094 35 L CA 1.739 56.717 54.840 0.230 0.000 0.763 35 L CB -0.388 41.840 42.059 0.282 0.000 0.908 35 L HN 0.520 nan 8.230 nan 0.000 0.437 36 K N 0.906 121.455 120.400 0.249 0.000 2.026 36 K HA -0.211 4.108 4.320 -0.000 0.000 0.208 36 K C 1.676 178.386 176.600 0.183 0.000 1.048 36 K CA 2.082 58.499 56.287 0.215 0.000 0.929 36 K CB -0.154 32.417 32.500 0.118 0.000 0.713 36 K HN 0.407 nan 8.250 nan 0.000 0.439 37 N N -0.651 118.130 118.700 0.136 0.000 2.120 37 N HA -0.210 4.530 4.740 -0.000 0.000 0.188 37 N C 1.827 177.394 175.510 0.094 0.000 1.024 37 N CA 1.348 54.454 53.050 0.094 0.000 0.852 37 N CB -0.267 38.264 38.487 0.073 0.000 1.003 37 N HN 0.236 nan 8.380 nan 0.000 0.424 38 Y N 0.918 121.209 120.300 -0.016 0.000 2.114 38 Y HA -0.200 4.350 4.550 -0.000 0.000 0.284 38 Y C 1.727 177.551 175.900 -0.126 0.000 1.143 38 Y CA 1.511 59.541 58.100 -0.116 0.000 1.135 38 Y CB -0.496 37.825 38.460 -0.231 0.000 0.980 38 Y HN -0.042 nan 8.280 nan 0.000 0.499 39 F N 0.096 120.017 119.950 -0.048 0.000 2.234 39 F HA -0.110 4.417 4.527 -0.000 0.000 0.299 39 F C 2.590 178.312 175.800 -0.131 0.000 1.087 39 F CA 1.234 59.154 58.000 -0.133 0.000 1.340 39 F CB -1.073 37.939 39.000 0.020 0.000 1.031 39 F HN 0.182 nan 8.300 nan 0.000 0.500 40 A N 0.219 123.095 122.820 0.093 0.000 1.933 40 A HA -0.240 4.080 4.320 -0.000 0.000 0.218 40 A C 1.981 179.550 177.584 -0.025 0.000 1.175 40 A CA 1.845 53.904 52.037 0.037 0.000 0.628 40 A CB -0.757 18.267 19.000 0.041 0.000 0.814 40 A HN 0.485 nan 8.150 nan 0.000 0.444 41 Q N -0.992 118.759 119.800 -0.081 0.000 2.360 41 Q HA 0.258 4.598 4.340 -0.000 0.000 0.202 41 Q C 1.328 177.234 176.000 -0.158 0.000 0.915 41 Q CA 0.501 56.244 55.803 -0.100 0.000 0.943 41 Q CB -0.502 28.184 28.738 -0.086 0.000 1.064 41 Q HN 0.321 nan 8.270 nan 0.000 0.511 42 L N 1.194 122.275 121.223 -0.236 0.000 2.079 42 L HA -0.094 4.246 4.340 -0.000 0.000 0.210 42 L C -0.239 176.561 176.870 -0.117 0.000 1.081 42 L CA 1.413 56.097 54.840 -0.261 0.000 0.752 42 L CB -0.791 41.094 42.059 -0.288 0.000 0.896 42 L HN 0.406 nan 8.230 nan 0.000 0.433 43 N N 0.029 118.689 118.700 -0.067 0.000 2.705 43 N HA -0.194 4.546 4.740 -0.000 0.000 0.255 43 N C 0.973 176.470 175.510 -0.022 0.000 1.008 43 N CA 1.109 54.139 53.050 -0.034 0.000 0.742 43 N CB -1.553 36.913 38.487 -0.034 0.000 0.906 43 N HN 0.635 nan 8.380 nan 0.000 0.541 44 G N -1.304 107.490 108.800 -0.011 0.000 2.220 44 G HA2 -0.415 3.545 3.960 -0.000 0.000 0.269 44 G HA3 -0.415 3.545 3.960 -0.000 0.000 0.269 44 G C 0.153 175.052 174.900 -0.002 0.000 0.977 44 G CA 0.986 46.087 45.100 0.001 0.000 0.634 44 G HN 0.966 nan 8.290 nan 0.000 0.539 45 Q N 0.757 120.545 119.800 -0.019 0.000 2.432 45 Q HA 0.453 4.792 4.340 -0.000 0.000 0.264 45 Q C -0.758 175.241 176.000 -0.001 0.000 1.035 45 Q CA 0.271 56.065 55.803 -0.016 0.000 0.908 45 Q CB 0.648 29.366 28.738 -0.034 0.000 1.280 45 Q HN 0.253 nan 8.270 nan 0.000 0.455 46 D N 0.972 121.380 120.400 0.013 0.000 2.225 46 D HA 0.479 5.119 4.640 -0.000 0.000 0.249 46 D C -1.286 175.039 176.300 0.041 0.000 1.052 46 D CA -0.400 53.619 54.000 0.031 0.000 0.909 46 D CB 1.917 42.735 40.800 0.031 0.000 1.186 46 D HN 0.393 nan 8.370 nan 0.000 0.431 47 V N 1.895 121.848 119.914 0.065 0.000 2.841 47 V HA 0.456 4.575 4.120 -0.000 0.000 0.310 47 V C -0.566 175.575 176.094 0.079 0.000 1.090 47 V CA -0.560 61.789 62.300 0.082 0.000 0.930 47 V CB 1.760 33.662 31.823 0.132 0.000 1.014 47 V HN 0.804 nan 8.190 nan 0.000 0.425 48 N N 2.184 120.924 118.700 0.067 0.000 2.143 48 N HA 0.211 4.950 4.740 -0.000 0.000 0.229 48 N C -0.651 174.896 175.510 0.061 0.000 1.294 48 N CA 0.169 53.255 53.050 0.060 0.000 0.883 48 N CB 0.640 39.154 38.487 0.045 0.000 1.148 48 N HN 0.684 nan 8.380 nan 0.000 0.511 49 D N 0.289 120.726 120.400 0.062 0.000 2.865 49 D HA 0.016 4.656 4.640 -0.000 0.000 0.347 49 D C 0.933 177.259 176.300 0.043 0.000 1.498 49 D CA -0.529 53.508 54.000 0.061 0.000 0.787 49 D CB -0.074 40.753 40.800 0.045 0.000 1.190 49 D HN 0.065 nan 8.370 nan 0.000 0.445 50 L N 0.048 121.300 121.223 0.049 0.000 2.083 50 L HA -0.046 4.294 4.340 -0.000 0.000 0.209 50 L C 1.816 178.681 176.870 -0.008 0.000 1.083 50 L CA 1.605 56.429 54.840 -0.026 0.000 0.752 50 L CB -0.761 41.304 42.059 0.010 0.000 0.899 50 L HN 0.232 nan 8.230 nan 0.000 0.433 51 Y N 0.484 120.770 120.300 -0.024 0.000 2.128 51 Y HA -0.288 4.261 4.550 -0.000 0.000 0.284 51 Y C 2.638 178.524 175.900 -0.022 0.000 1.154 51 Y CA 2.176 60.266 58.100 -0.017 0.000 1.149 51 Y CB -0.213 38.249 38.460 0.003 0.000 0.976 51 Y HN 0.386 nan 8.280 nan 0.000 0.505 52 E N 0.229 120.447 120.200 0.029 0.000 2.085 52 E HA -0.218 4.132 4.350 -0.000 0.000 0.194 52 E C 2.085 178.627 176.600 -0.096 0.000 0.994 52 E CA 1.402 57.786 56.400 -0.027 0.000 0.801 52 E CB -0.729 28.996 29.700 0.042 0.000 0.743 52 E HN 0.484 nan 8.360 nan 0.000 0.453 53 L N -0.444 120.712 121.223 -0.111 0.000 2.017 53 L HA -0.131 4.209 4.340 -0.000 0.000 0.208 53 L C 2.235 178.986 176.870 -0.197 0.000 1.073 53 L CA 1.556 56.308 54.840 -0.147 0.000 0.745 53 L CB -0.570 41.364 42.059 -0.208 0.000 0.894 53 L HN 0.107 nan 8.230 nan 0.000 0.432 54 V N -0.744 119.016 119.914 -0.255 0.000 2.358 54 V HA -0.232 3.888 4.120 -0.000 0.000 0.246 54 V C 2.462 178.393 176.094 -0.271 0.000 1.047 54 V CA 1.501 63.643 62.300 -0.263 0.000 1.035 54 V CB -0.589 31.075 31.823 -0.265 0.000 0.658 54 V HN 0.464 nan 8.190 nan 0.000 0.452 55 L N 0.954 121.963 121.223 -0.358 0.000 2.012 55 L HA -0.130 4.210 4.340 -0.000 0.000 0.210 55 L C 2.500 179.290 176.870 -0.133 0.000 1.073 55 L CA 2.425 57.090 54.840 -0.291 0.000 0.748 55 L CB -0.938 40.926 42.059 -0.325 0.000 0.891 55 L HN 0.245 nan 8.230 nan 0.000 0.431 56 A N -1.089 121.687 122.820 -0.073 0.000 1.933 56 A HA -0.256 4.064 4.320 -0.000 0.000 0.218 56 A C 2.247 179.691 177.584 -0.234 0.000 1.175 56 A CA 1.745 53.739 52.037 -0.072 0.000 0.628 56 A CB -0.671 18.367 19.000 0.063 0.000 0.814 56 A HN 0.524 nan 8.150 nan 0.000 0.444 57 E N -0.195 119.899 120.200 -0.177 0.000 2.153 57 E HA -0.126 4.223 4.350 -0.000 0.000 0.194 57 E C 1.812 178.309 176.600 -0.172 0.000 0.988 57 E CA 1.700 57.998 56.400 -0.169 0.000 0.811 57 E CB -0.160 29.453 29.700 -0.145 0.000 0.746 57 E HN 0.567 nan 8.360 nan 0.000 0.466 58 V N -2.946 116.865 119.914 -0.171 0.000 3.263 58 V HA 0.152 4.272 4.120 -0.000 0.000 0.248 58 V C 1.792 177.798 176.094 -0.147 0.000 1.145 58 V CA 0.775 62.991 62.300 -0.140 0.000 1.107 58 V CB -0.132 31.622 31.823 -0.114 0.000 0.797 58 V HN 0.047 nan 8.190 nan 0.000 0.467 59 E N 0.704 120.800 120.200 -0.174 0.000 2.106 59 E HA -0.211 4.139 4.350 -0.000 0.000 0.192 59 E C 2.313 178.756 176.600 -0.260 0.000 0.984 59 E CA 1.706 58.016 56.400 -0.151 0.000 0.806 59 E CB -0.139 29.545 29.700 -0.028 0.000 0.750 59 E HN 0.720 nan 8.360 nan 0.000 0.458 60 Q N 0.151 119.666 119.800 -0.476 0.000 2.020 60 Q HA -0.134 4.206 4.340 -0.000 0.000 0.202 60 Q C -0.619 175.257 176.000 -0.206 0.000 0.982 60 Q CA 1.706 57.243 55.803 -0.444 0.000 0.838 60 Q CB -0.855 27.576 28.738 -0.512 0.000 0.899 60 Q HN 0.314 nan 8.270 nan 0.000 0.423 61 P HA -0.163 nan 4.420 nan 0.000 0.219 61 P C 1.475 178.731 177.300 -0.074 0.000 1.150 61 P CA 0.982 64.022 63.100 -0.099 0.000 0.814 61 P CB -0.008 31.638 31.700 -0.089 0.000 0.787 62 L N -0.244 120.931 121.223 -0.079 0.000 2.017 62 L HA -0.117 4.223 4.340 -0.000 0.000 0.208 62 L C 2.549 179.401 176.870 -0.030 0.000 1.073 62 L CA 1.704 56.514 54.840 -0.051 0.000 0.745 62 L CB -1.594 40.438 42.059 -0.046 0.000 0.894 62 L HN -0.199 nan 8.230 nan 0.000 0.432 63 L N -0.339 120.866 121.223 -0.030 0.000 2.017 63 L HA -0.220 4.120 4.340 -0.000 0.000 0.208 63 L C 2.426 179.299 176.870 0.004 0.000 1.073 63 L CA 1.609 56.451 54.840 0.003 0.000 0.745 63 L CB -0.885 41.191 42.059 0.028 0.000 0.894 63 L HN 0.386 nan 8.230 nan 0.000 0.432 64 D N -0.029 120.361 120.400 -0.016 0.000 2.106 64 D HA -0.236 4.404 4.640 -0.000 0.000 0.191 64 D C 2.219 178.526 176.300 0.012 0.000 0.997 64 D CA 1.694 55.691 54.000 -0.005 0.000 0.834 64 D CB 0.035 40.821 40.800 -0.024 0.000 0.956 64 D HN 0.048 nan 8.370 nan 0.000 0.448 65 M N -0.019 119.583 119.600 0.003 0.000 2.117 65 M HA -0.092 4.388 4.480 -0.000 0.000 0.262 65 M C 2.428 178.761 176.300 0.054 0.000 1.065 65 M CA 0.634 55.948 55.300 0.022 0.000 1.114 65 M CB -0.846 31.749 32.600 -0.009 0.000 1.361 65 M HN 0.017 nan 8.290 nan 0.000 0.408 66 V N 0.161 120.095 119.914 0.034 0.000 2.358 66 V HA -0.251 3.869 4.120 -0.000 0.000 0.246 66 V C 2.637 178.786 176.094 0.092 0.000 1.047 66 V CA 1.237 63.574 62.300 0.060 0.000 1.035 66 V CB -0.573 31.269 31.823 0.031 0.000 0.658 66 V HN 0.383 nan 8.190 nan 0.000 0.452 67 M N -0.587 119.050 119.600 0.062 0.000 2.175 67 M HA -0.169 4.311 4.480 -0.000 0.000 0.264 67 M C 2.230 178.566 176.300 0.059 0.000 1.063 67 M CA 1.610 56.942 55.300 0.054 0.000 1.119 67 M CB -1.153 31.470 32.600 0.038 0.000 1.377 67 M HN 0.441 nan 8.290 nan 0.000 0.415 68 Q N -1.312 118.528 119.800 0.068 0.000 2.084 68 Q HA -0.203 4.136 4.340 -0.000 0.000 0.202 68 Q C 1.947 177.997 176.000 0.083 0.000 0.978 68 Q CA 1.537 57.377 55.803 0.063 0.000 0.844 68 Q CB -0.346 28.432 28.738 0.067 0.000 0.898 68 Q HN 0.517 nan 8.270 nan 0.000 0.426 69 Y N 0.963 121.262 120.300 -0.002 0.000 2.421 69 Y HA -0.138 4.412 4.550 -0.000 0.000 0.292 69 Y C 1.918 177.818 175.900 -0.000 0.000 1.136 69 Y CA 1.492 59.591 58.100 -0.002 0.000 1.255 69 Y CB 0.397 38.856 38.460 -0.002 0.000 0.991 69 Y HN 0.139 nan 8.280 nan 0.000 0.552 70 T N -3.137 111.472 114.554 0.093 0.000 3.134 70 T HA 0.188 4.538 4.350 -0.000 0.000 0.260 70 T C 0.514 175.213 174.700 -0.002 0.000 1.027 70 T CA 0.050 62.172 62.100 0.038 0.000 0.913 70 T CB -0.672 68.240 68.868 0.074 0.000 1.046 70 T HN 0.283 nan 8.240 nan 0.000 0.553 71 L N 0.676 121.890 121.223 -0.015 0.000 3.717 71 L HA -0.228 4.112 4.340 -0.000 0.000 0.414 71 L C 1.384 178.254 176.870 -0.001 0.000 1.228 71 L CA 0.397 55.227 54.840 -0.018 0.000 0.918 71 L CB -2.468 39.570 42.059 -0.034 0.000 1.865 71 L HN 0.709 nan 8.230 nan 0.000 0.922 72 G N -0.501 108.307 108.800 0.013 0.000 2.155 72 G HA2 -0.347 3.613 3.960 -0.000 0.000 0.257 72 G HA3 -0.347 3.613 3.960 -0.000 0.000 0.257 72 G C 0.286 175.195 174.900 0.015 0.000 0.983 72 G CA 0.525 45.635 45.100 0.016 0.000 0.676 72 G HN 0.598 nan 8.290 nan 0.000 0.528 73 N N 0.690 119.399 118.700 0.016 0.000 2.415 73 N HA 0.215 4.955 4.740 -0.000 0.000 0.250 73 N C 1.582 177.105 175.510 0.021 0.000 1.127 73 N CA 0.139 53.198 53.050 0.015 0.000 0.945 73 N CB 0.364 38.858 38.487 0.012 0.000 1.196 73 N HN 0.590 nan 8.380 nan 0.000 0.499 74 Q N 1.455 121.267 119.800 0.019 0.000 2.124 74 Q HA -0.120 4.220 4.340 -0.000 0.000 0.202 74 Q C 1.232 177.245 176.000 0.021 0.000 0.977 74 Q CA 1.687 57.503 55.803 0.021 0.000 0.850 74 Q CB 0.118 28.866 28.738 0.018 0.000 0.901 74 Q HN 0.610 nan 8.270 nan 0.000 0.429 75 T N 0.599 115.164 114.554 0.018 0.000 2.746 75 T HA -0.132 4.218 4.350 -0.000 0.000 0.267 75 T C 1.714 176.427 174.700 0.022 0.000 1.039 75 T CA 1.225 63.336 62.100 0.017 0.000 1.142 75 T CB -0.099 68.777 68.868 0.014 0.000 0.866 75 T HN 0.246 nan 8.240 nan 0.000 0.444 76 R N 0.781 121.296 120.500 0.025 0.000 2.115 76 R HA 0.176 4.516 4.340 -0.000 0.000 0.226 76 R C 2.805 179.130 176.300 0.042 0.000 1.100 76 R CA 0.976 57.096 56.100 0.033 0.000 0.980 76 R CB -0.360 29.961 30.300 0.036 0.000 0.875 76 R HN 0.327 nan 8.270 nan 0.000 0.445 77 A N 1.426 124.271 122.820 0.042 0.000 1.877 77 A HA -0.125 4.194 4.320 -0.000 0.000 0.216 77 A C 2.369 179.974 177.584 0.035 0.000 1.186 77 A CA 1.752 53.816 52.037 0.045 0.000 0.620 77 A CB -0.698 18.327 19.000 0.042 0.000 0.822 77 A HN 0.378 nan 8.150 nan 0.000 0.443 78 A N -0.500 122.337 122.820 0.029 0.000 1.930 78 A HA 0.020 4.340 4.320 -0.000 0.000 0.217 78 A C 2.164 179.761 177.584 0.022 0.000 1.175 78 A CA 1.415 53.467 52.037 0.024 0.000 0.627 78 A CB -0.539 18.474 19.000 0.021 0.000 0.815 78 A HN 0.472 nan 8.150 nan 0.000 0.443 79 L N -1.434 119.802 121.223 0.023 0.000 2.056 79 L HA -0.145 4.195 4.340 -0.000 0.000 0.207 79 L C 2.797 179.679 176.870 0.021 0.000 1.078 79 L CA 1.656 56.509 54.840 0.021 0.000 0.749 79 L CB -0.414 41.659 42.059 0.022 0.000 0.901 79 L HN 0.523 nan 8.230 nan 0.000 0.433 80 M N -0.659 118.956 119.600 0.027 0.000 2.159 80 M HA -0.247 4.233 4.480 -0.000 0.000 0.263 80 M C 2.228 178.533 176.300 0.009 0.000 1.063 80 M CA 1.849 57.162 55.300 0.022 0.000 1.110 80 M CB 0.045 32.666 32.600 0.035 0.000 1.374 80 M HN 0.220 nan 8.290 nan 0.000 0.411 81 M N -0.888 118.720 119.600 0.013 0.000 2.419 81 M HA 0.088 4.568 4.480 -0.000 0.000 0.264 81 M C 1.096 177.403 176.300 0.011 0.000 1.082 81 M CA 0.983 56.289 55.300 0.009 0.000 1.119 81 M CB 0.070 32.679 32.600 0.016 0.000 1.398 81 M HN 0.583 nan 8.290 nan 0.000 0.453 82 G N 2.670 111.477 108.800 0.013 0.000 2.182 82 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.248 82 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.248 82 G C -0.034 174.875 174.900 0.015 0.000 1.042 82 G CA 0.417 45.524 45.100 0.012 0.000 0.775 82 G HN 0.613 nan 8.290 nan 0.000 0.501 83 I N -2.933 117.648 120.570 0.017 0.000 3.002 83 I HA 0.664 4.834 4.170 -0.000 0.000 0.310 83 I C 0.164 176.291 176.117 0.017 0.000 1.087 83 I CA -1.561 59.750 61.300 0.018 0.000 1.017 83 I CB 1.849 39.863 38.000 0.023 0.000 1.226 83 I HN 0.198 nan 8.210 nan 0.000 0.443 84 N N 2.545 121.254 118.700 0.015 0.000 2.445 84 N HA 0.293 5.033 4.740 -0.000 0.000 0.264 84 N C 0.026 175.545 175.510 0.014 0.000 1.227 84 N CA -0.820 52.238 53.050 0.013 0.000 0.963 84 N CB 1.499 39.993 38.487 0.010 0.000 1.188 84 N HN 0.660 nan 8.380 nan 0.000 0.491 85 R N 0.140 120.648 120.500 0.013 0.000 2.120 85 R HA -0.078 4.262 4.340 -0.000 0.000 0.234 85 R C 2.233 178.539 176.300 0.011 0.000 1.123 85 R CA 1.520 57.629 56.100 0.013 0.000 0.975 85 R CB -0.609 29.698 30.300 0.012 0.000 0.866 85 R HN 0.816 nan 8.270 nan 0.000 0.446 86 G N 0.185 108.990 108.800 0.008 0.000 2.440 86 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.218 86 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.218 86 G C 1.322 176.225 174.900 0.005 0.000 1.154 86 G CA 1.321 46.424 45.100 0.005 0.000 0.767 86 G HN 0.243 nan 8.290 nan 0.000 0.552 87 T N 1.107 115.666 114.554 0.009 0.000 2.708 87 T HA -0.123 4.227 4.350 -0.000 0.000 0.266 87 T C 2.256 176.966 174.700 0.017 0.000 1.037 87 T CA 1.195 63.302 62.100 0.012 0.000 1.146 87 T CB -0.294 68.585 68.868 0.017 0.000 0.865 87 T HN 0.143 nan 8.240 nan 0.000 0.435 88 L N 1.377 122.613 121.223 0.021 0.000 2.013 88 L HA -0.099 4.241 4.340 -0.000 0.000 0.212 88 L C 2.450 179.336 176.870 0.026 0.000 1.073 88 L CA 1.806 56.663 54.840 0.029 0.000 0.753 88 L CB -0.465 41.611 42.059 0.028 0.000 0.890 88 L HN 0.072 nan 8.230 nan 0.000 0.432 89 R N -0.452 120.058 120.500 0.016 0.000 2.081 89 R HA -0.191 4.149 4.340 -0.000 0.000 0.235 89 R C 2.404 178.702 176.300 -0.003 0.000 1.131 89 R CA 1.704 57.810 56.100 0.009 0.000 0.960 89 R CB -0.446 29.857 30.300 0.005 0.000 0.856 89 R HN 0.420 nan 8.270 nan 0.000 0.436 90 K N 1.438 121.831 120.400 -0.011 0.000 2.057 90 K HA -0.188 4.132 4.320 -0.000 0.000 0.207 90 K C 1.643 178.205 176.600 -0.064 0.000 1.049 90 K CA 1.582 57.848 56.287 -0.034 0.000 0.931 90 K CB 0.081 32.563 32.500 -0.030 0.000 0.714 90 K HN 0.077 nan 8.250 nan 0.000 0.440 91 K N 0.587 120.967 120.400 -0.034 0.000 2.057 91 K HA -0.082 4.238 4.320 -0.000 0.000 0.206 91 K C 2.270 178.876 176.600 0.009 0.000 1.050 91 K CA 1.246 57.510 56.287 -0.039 0.000 0.935 91 K CB -0.147 32.406 32.500 0.089 0.000 0.715 91 K HN 0.143 nan 8.250 nan 0.000 0.439 92 L N 1.404 122.662 121.223 0.058 0.000 2.012 92 L HA -0.227 4.113 4.340 -0.000 0.000 0.210 92 L C 2.692 179.584 176.870 0.038 0.000 1.073 92 L CA 1.439 56.329 54.840 0.083 0.000 0.748 92 L CB -0.414 41.678 42.059 0.055 0.000 0.891 92 L HN 0.202 nan 8.230 nan 0.000 0.431 93 K N 0.854 121.246 120.400 -0.013 0.000 2.057 93 K HA -0.253 4.067 4.320 -0.000 0.000 0.207 93 K C 2.239 178.790 176.600 -0.080 0.000 1.049 93 K CA 1.579 57.848 56.287 -0.031 0.000 0.931 93 K CB -0.047 32.432 32.500 -0.035 0.000 0.714 93 K HN 0.125 nan 8.250 nan 0.000 0.440 94 K N -0.235 120.054 120.400 -0.185 0.000 2.103 94 K HA -0.185 4.135 4.320 -0.000 0.000 0.207 94 K C 0.898 177.300 176.600 -0.330 0.000 1.048 94 K CA 1.537 57.624 56.287 -0.333 0.000 0.930 94 K CB -0.109 32.039 32.500 -0.587 0.000 0.716 94 K HN 0.219 nan 8.250 nan 0.000 0.444 95 Y N 0.077 120.373 120.300 -0.007 0.000 2.493 95 Y HA 0.274 4.824 4.550 0.000 0.000 0.275 95 Y C 1.083 176.978 175.900 -0.007 0.000 1.183 95 Y CA 0.002 58.096 58.100 -0.010 0.000 1.258 95 Y CB 0.376 38.828 38.460 -0.013 0.000 1.108 95 Y HN 0.317 nan 8.280 nan 0.000 0.521 96 G N 0.701 109.554 108.800 0.088 0.000 2.249 96 G HA2 -0.345 3.615 3.960 -0.000 0.000 0.273 96 G HA3 -0.345 3.615 3.960 -0.000 0.000 0.273 96 G C 0.728 175.666 174.900 0.063 0.000 1.036 96 G CA 0.795 45.930 45.100 0.059 0.000 0.824 96 G HN 0.472 nan 8.290 nan 0.000 0.504 97 M N 0.083 119.731 119.600 0.079 0.000 2.371 97 M HA 0.134 4.614 4.480 -0.000 0.000 0.246 97 M C 1.456 177.782 176.300 0.044 0.000 1.103 97 M CA 0.031 55.370 55.300 0.064 0.000 1.010 97 M CB -0.004 32.647 32.600 0.085 0.000 1.457 97 M HN 0.517 nan 8.290 nan 0.000 0.486 98 N N 0.000 118.721 118.700 0.035 0.000 1.763 98 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 98 N CA 0.000 53.064 53.050 0.023 0.000 0.885 98 N CB 0.000 38.496 38.487 0.016 0.000 1.341 98 N HN 0.000 nan 8.380 nan 0.000 0.667