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 2pem_1_E DATA FIRST_RESID 2 DATA SEQUENCE EFKKVAKETA ITLQSYLTYQ AVRLISQQLS ETNPGQAIWL GEFSKRHPIQ DATA SEQUENCE ESDLYLEAMM LENKELVLRI LTVRENLAEG VLEFLPEMVL SQIKQSNGNH DATA SEQUENCE RRSLLERLTQ VD 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 2 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.490 176.600 -0.183 0.000 1.382 2 E CA 0.000 56.220 56.400 -0.300 0.000 0.976 2 E CB 0.000 29.464 29.700 -0.393 0.000 0.812 3 F N 1.433 121.382 119.950 -0.001 0.000 2.678 3 F HA 0.496 5.023 4.527 -0.000 0.000 0.305 3 F C 1.687 177.487 175.800 -0.000 0.000 1.090 3 F CA -0.393 57.606 58.000 -0.001 0.000 1.272 3 F CB 0.400 39.400 39.000 -0.001 0.000 1.060 3 F HN -0.065 nan 8.300 nan 0.000 0.576 4 K N 0.852 121.340 120.400 0.147 0.000 2.044 4 K HA -0.086 4.234 4.320 -0.000 0.000 0.204 4 K C 2.559 179.201 176.600 0.071 0.000 1.049 4 K CA 1.337 57.679 56.287 0.092 0.000 0.945 4 K CB -0.071 32.462 32.500 0.054 0.000 0.724 4 K HN 0.147 nan 8.250 nan 0.000 0.440 5 K N 0.987 121.424 120.400 0.061 0.000 2.074 5 K HA -0.145 4.175 4.320 -0.000 0.000 0.209 5 K C 2.052 178.682 176.600 0.049 0.000 1.048 5 K CA 2.081 58.396 56.287 0.046 0.000 0.926 5 K CB -1.292 31.231 32.500 0.038 0.000 0.713 5 K HN 0.016 nan 8.250 nan 0.000 0.444 6 V N 0.654 120.609 119.914 0.069 0.000 2.283 6 V HA -0.130 3.990 4.120 -0.000 0.000 0.243 6 V C 2.949 179.064 176.094 0.036 0.000 1.039 6 V CA 1.740 64.072 62.300 0.053 0.000 1.016 6 V CB -0.824 31.038 31.823 0.066 0.000 0.650 6 V HN 0.692 nan 8.190 nan 0.000 0.449 7 A N 0.345 123.195 122.820 0.050 0.000 1.958 7 A HA -0.314 4.005 4.320 -0.000 0.000 0.221 7 A C 2.424 180.024 177.584 0.027 0.000 1.178 7 A CA 3.096 55.153 52.037 0.033 0.000 0.642 7 A CB -0.769 18.262 19.000 0.052 0.000 0.816 7 A HN 0.568 nan 8.150 nan 0.000 0.453 8 K N -0.086 120.333 120.400 0.032 0.000 1.984 8 K HA -0.136 4.184 4.320 -0.000 0.000 0.209 8 K C 1.808 178.421 176.600 0.022 0.000 1.046 8 K CA 1.649 57.952 56.287 0.026 0.000 0.934 8 K CB -1.009 31.507 32.500 0.027 0.000 0.717 8 K HN 0.729 nan 8.250 nan 0.000 0.438 9 E N 0.138 120.350 120.200 0.020 0.000 2.130 9 E HA -0.159 4.191 4.350 -0.000 0.000 0.196 9 E C 2.318 178.924 176.600 0.010 0.000 0.998 9 E CA 1.783 58.193 56.400 0.015 0.000 0.806 9 E CB -0.320 29.388 29.700 0.013 0.000 0.738 9 E HN 0.627 nan 8.360 nan 0.000 0.459 10 T N 0.909 115.467 114.554 0.006 0.000 2.701 10 T HA -0.137 4.213 4.350 -0.000 0.000 0.263 10 T C 2.054 176.758 174.700 0.007 0.000 1.040 10 T CA 1.230 63.328 62.100 -0.003 0.000 1.147 10 T CB -0.311 68.548 68.868 -0.014 0.000 0.865 10 T HN 0.279 nan 8.240 nan 0.000 0.426 11 A N 1.432 124.261 122.820 0.014 0.000 1.873 11 A HA -0.131 4.189 4.320 -0.000 0.000 0.218 11 A C 2.295 179.898 177.584 0.031 0.000 1.193 11 A CA 1.676 53.727 52.037 0.023 0.000 0.629 11 A CB -1.019 17.995 19.000 0.023 0.000 0.826 11 A HN 0.533 nan 8.150 nan 0.000 0.447 12 I N -0.782 119.805 120.570 0.029 0.000 2.151 12 I HA -0.276 3.894 4.170 -0.000 0.000 0.243 12 I C 2.687 178.829 176.117 0.042 0.000 1.080 12 I CA 1.880 63.200 61.300 0.033 0.000 1.339 12 I CB -0.821 37.196 38.000 0.028 0.000 1.039 12 I HN 0.282 nan 8.210 nan 0.000 0.409 13 T N 1.059 115.634 114.554 0.035 0.000 2.607 13 T HA -0.212 4.138 4.350 -0.000 0.000 0.267 13 T C 1.852 176.603 174.700 0.086 0.000 1.049 13 T CA 1.580 63.706 62.100 0.043 0.000 1.162 13 T CB -0.369 68.504 68.868 0.009 0.000 0.863 13 T HN 0.129 nan 8.240 nan 0.000 0.424 14 L N 1.151 122.416 121.223 0.070 0.000 2.131 14 L HA -0.044 4.296 4.340 -0.000 0.000 0.210 14 L C 2.533 179.490 176.870 0.144 0.000 1.092 14 L CA 1.680 56.587 54.840 0.110 0.000 0.759 14 L CB -0.905 41.189 42.059 0.058 0.000 0.903 14 L HN 0.320 nan 8.230 nan 0.000 0.435 15 Q N -1.446 118.410 119.800 0.093 0.000 1.975 15 Q HA -0.250 4.090 4.340 -0.000 0.000 0.205 15 Q C 2.374 178.423 176.000 0.083 0.000 0.990 15 Q CA 2.384 58.232 55.803 0.075 0.000 0.845 15 Q CB -0.279 28.492 28.738 0.054 0.000 0.913 15 Q HN 0.514 nan 8.270 nan 0.000 0.420 16 S N -0.815 114.935 115.700 0.084 0.000 2.370 16 S HA -0.211 4.259 4.470 -0.000 0.000 0.226 16 S C 1.786 176.450 174.600 0.107 0.000 1.033 16 S CA 1.395 59.638 58.200 0.072 0.000 1.011 16 S CB -0.588 62.647 63.200 0.057 0.000 0.852 16 S HN 0.598 nan 8.310 nan 0.000 0.457 17 Y N 1.715 122.039 120.300 0.041 0.000 2.128 17 Y HA -0.097 4.453 4.550 -0.000 0.000 0.284 17 Y C 1.934 177.924 175.900 0.149 0.000 1.154 17 Y CA 1.878 60.029 58.100 0.085 0.000 1.149 17 Y CB -0.477 38.015 38.460 0.054 0.000 0.976 17 Y HN 0.248 nan 8.280 nan 0.000 0.505 18 L N -0.780 120.515 121.223 0.120 0.000 2.201 18 L HA -0.214 4.126 4.340 -0.000 0.000 0.212 18 L C 2.270 179.106 176.870 -0.057 0.000 1.105 18 L CA 1.580 56.426 54.840 0.010 0.000 0.775 18 L CB -0.688 41.421 42.059 0.084 0.000 0.913 18 L HN 0.266 nan 8.230 nan 0.000 0.440 19 T N -1.144 113.399 114.554 -0.019 0.000 2.643 19 T HA -0.278 4.072 4.350 -0.000 0.000 0.264 19 T C 1.656 176.301 174.700 -0.091 0.000 1.045 19 T CA 1.698 63.777 62.100 -0.036 0.000 1.155 19 T CB -0.506 68.356 68.868 -0.009 0.000 0.863 19 T HN 0.374 nan 8.240 nan 0.000 0.420 20 Y N 2.171 122.340 120.300 -0.218 0.000 2.069 20 Y HA -0.318 4.232 4.550 -0.000 0.000 0.278 20 Y C 2.650 178.400 175.900 -0.251 0.000 1.175 20 Y CA 2.078 60.021 58.100 -0.261 0.000 1.134 20 Y CB -0.689 37.594 38.460 -0.295 0.000 0.965 20 Y HN 0.092 nan 8.280 nan 0.000 0.498 21 Q N 0.563 119.992 119.800 -0.619 0.000 2.124 21 Q HA -0.128 4.212 4.340 -0.000 0.000 0.202 21 Q C 2.389 178.163 176.000 -0.377 0.000 0.977 21 Q CA 2.012 57.443 55.803 -0.620 0.000 0.850 21 Q CB -0.728 27.770 28.738 -0.401 0.000 0.901 21 Q HN 0.632 nan 8.270 nan 0.000 0.429 22 A N -0.890 121.785 122.820 -0.242 0.000 1.898 22 A HA -0.112 4.208 4.320 -0.000 0.000 0.216 22 A C 2.211 179.710 177.584 -0.142 0.000 1.181 22 A CA 1.549 53.499 52.037 -0.145 0.000 0.620 22 A CB -0.719 18.231 19.000 -0.083 0.000 0.819 22 A HN 0.255 nan 8.150 nan 0.000 0.442 23 V N 0.038 119.853 119.914 -0.166 0.000 2.490 23 V HA -0.222 3.898 4.120 -0.000 0.000 0.250 23 V C 2.628 178.628 176.094 -0.155 0.000 1.061 23 V CA 2.048 64.281 62.300 -0.112 0.000 1.064 23 V CB -0.847 30.929 31.823 -0.078 0.000 0.670 23 V HN 0.524 nan 8.190 nan 0.000 0.461 24 R N 0.134 120.452 120.500 -0.303 0.000 2.061 24 R HA -0.140 4.200 4.340 -0.000 0.000 0.230 24 R C 2.381 178.586 176.300 -0.158 0.000 1.140 24 R CA 1.944 57.879 56.100 -0.275 0.000 0.940 24 R CB -0.676 29.352 30.300 -0.453 0.000 0.839 24 R HN 0.469 nan 8.270 nan 0.000 0.429 25 L N 0.601 121.731 121.223 -0.155 0.000 2.261 25 L HA -0.119 4.221 4.340 -0.000 0.000 0.216 25 L C 2.388 179.222 176.870 -0.060 0.000 1.114 25 L CA 1.645 56.431 54.840 -0.090 0.000 0.777 25 L CB -1.053 40.958 42.059 -0.081 0.000 0.910 25 L HN 0.143 nan 8.230 nan 0.000 0.440 26 I N -1.090 119.444 120.570 -0.060 0.000 2.233 26 I HA -0.152 4.018 4.170 -0.000 0.000 0.243 26 I C 2.824 178.933 176.117 -0.013 0.000 1.093 26 I CA 1.831 63.114 61.300 -0.028 0.000 1.380 26 I CB -1.030 36.961 38.000 -0.015 0.000 1.067 26 I HN 0.397 nan 8.210 nan 0.000 0.413 27 S N 0.309 115.999 115.700 -0.017 0.000 2.383 27 S HA -0.277 4.193 4.470 -0.000 0.000 0.229 27 S C 2.250 176.849 174.600 -0.001 0.000 1.030 27 S CA 1.952 60.153 58.200 0.002 0.000 1.002 27 S CB -0.275 62.923 63.200 -0.003 0.000 0.829 27 S HN 0.620 nan 8.310 nan 0.000 0.467 28 Q N -0.028 119.761 119.800 -0.018 0.000 2.030 28 Q HA -0.196 4.144 4.340 -0.000 0.000 0.204 28 Q C 2.304 178.301 176.000 -0.005 0.000 0.986 28 Q CA 2.504 58.300 55.803 -0.012 0.000 0.843 28 Q CB -1.908 26.817 28.738 -0.022 0.000 0.904 28 Q HN 0.863 nan 8.270 nan 0.000 0.420 29 Q N -0.500 119.295 119.800 -0.008 0.000 2.135 29 Q HA 0.182 4.522 4.340 -0.000 0.000 0.204 29 Q C 2.550 178.552 176.000 0.003 0.000 0.981 29 Q CA 3.132 58.933 55.803 -0.003 0.000 0.856 29 Q CB -1.455 27.279 28.738 -0.007 0.000 0.902 29 Q HN 1.458 nan 8.270 nan 0.000 0.425 30 L N -0.537 120.692 121.223 0.009 0.000 2.313 30 L HA 0.447 4.787 4.340 -0.000 0.000 0.214 30 L C 2.873 179.757 176.870 0.023 0.000 1.119 30 L CA 2.218 57.069 54.840 0.019 0.000 0.809 30 L CB -1.720 40.358 42.059 0.032 0.000 0.933 30 L HN 0.778 nan 8.230 nan 0.000 0.449 31 S N 0.403 116.114 115.700 0.020 0.000 2.368 31 S HA 0.089 4.559 4.470 -0.000 0.000 0.225 31 S C 1.790 176.400 174.600 0.016 0.000 1.030 31 S CA 1.643 59.855 58.200 0.021 0.000 0.999 31 S CB -0.337 62.873 63.200 0.017 0.000 0.844 31 S HN 1.111 nan 8.310 nan 0.000 0.459 32 E N -0.122 120.084 120.200 0.011 0.000 2.542 32 E HA 0.567 4.917 4.350 -0.000 0.000 0.224 32 E C 0.729 177.333 176.600 0.007 0.000 1.110 32 E CA 0.661 57.066 56.400 0.009 0.000 1.350 32 E CB -1.111 28.593 29.700 0.006 0.000 1.302 32 E HN 0.786 nan 8.360 nan 0.000 0.435 33 T N -2.447 112.112 114.554 0.008 0.000 3.367 33 T HA 0.418 4.768 4.350 -0.000 0.000 0.273 33 T C 1.152 175.855 174.700 0.005 0.000 0.879 33 T CA 1.176 63.279 62.100 0.005 0.000 0.952 33 T CB 0.179 69.048 68.868 0.002 0.000 1.236 33 T HN 1.019 nan 8.240 nan 0.000 0.532 34 N N 1.972 120.678 118.700 0.010 0.000 2.639 34 N HA 0.549 5.289 4.740 -0.000 0.000 0.265 34 N C -2.196 173.328 175.510 0.023 0.000 1.689 34 N CA -0.400 52.657 53.050 0.011 0.000 0.813 34 N CB 0.411 38.900 38.487 0.003 0.000 1.353 34 N HN 0.109 nan 8.380 nan 0.000 0.510 35 P HA -0.061 nan 4.420 nan 0.000 0.220 35 P C 1.912 179.244 177.300 0.054 0.000 1.144 35 P CA 1.791 64.914 63.100 0.038 0.000 0.800 35 P CB 0.142 31.861 31.700 0.031 0.000 0.772 36 G N -0.099 108.729 108.800 0.046 0.000 2.552 36 G HA2 -0.358 3.602 3.960 -0.000 0.000 0.216 36 G HA3 -0.358 3.602 3.960 -0.000 0.000 0.216 36 G C 1.920 176.876 174.900 0.094 0.000 1.240 36 G CA 1.772 46.907 45.100 0.058 0.000 0.796 36 G HN 0.351 nan 8.290 nan 0.000 0.568 37 Q N 0.237 120.077 119.800 0.066 0.000 2.112 37 Q HA 0.052 4.392 4.340 -0.000 0.000 0.206 37 Q C 2.868 178.987 176.000 0.198 0.000 0.987 37 Q CA 2.835 58.694 55.803 0.093 0.000 0.858 37 Q CB -1.087 27.655 28.738 0.006 0.000 0.905 37 Q HN 0.909 nan 8.270 nan 0.000 0.420 38 A N 0.687 123.586 122.820 0.132 0.000 1.892 38 A HA 0.048 4.368 4.320 -0.000 0.000 0.218 38 A C 2.630 180.300 177.584 0.143 0.000 1.188 38 A CA 3.253 55.365 52.037 0.125 0.000 0.631 38 A CB -1.208 17.837 19.000 0.074 0.000 0.822 38 A HN 1.456 nan 8.150 nan 0.000 0.447 39 I N -2.356 118.297 120.570 0.139 0.000 2.208 39 I HA -0.196 3.974 4.170 -0.000 0.000 0.245 39 I C 2.476 178.690 176.117 0.161 0.000 1.097 39 I CA 2.345 63.720 61.300 0.125 0.000 1.363 39 I CB -1.886 36.179 38.000 0.108 0.000 1.051 39 I HN 0.792 nan 8.210 nan 0.000 0.413 40 W N 1.098 122.428 121.300 0.051 0.000 2.338 40 W HA -0.100 4.560 4.660 -0.000 0.000 0.304 40 W C 2.454 179.041 176.519 0.114 0.000 1.212 40 W CA 3.345 60.734 57.345 0.073 0.000 1.264 40 W CB -0.118 29.375 29.460 0.055 0.000 1.142 40 W HN 0.504 nan 8.180 nan 0.000 0.512 41 L N 0.801 122.163 121.223 0.233 0.000 2.046 41 L HA 0.054 4.394 4.340 -0.000 0.000 0.208 41 L C 2.312 179.168 176.870 -0.023 0.000 1.077 41 L CA 2.674 57.550 54.840 0.060 0.000 0.747 41 L CB -2.187 39.991 42.059 0.198 0.000 0.896 41 L HN 0.328 nan 8.230 nan 0.000 0.432 42 G N -0.708 108.101 108.800 0.015 0.000 2.440 42 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.218 42 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.218 42 G C 1.629 176.499 174.900 -0.050 0.000 1.154 42 G CA 2.142 47.247 45.100 0.008 0.000 0.767 42 G HN 0.875 nan 8.290 nan 0.000 0.552 43 E N 0.067 120.186 120.200 -0.136 0.000 2.153 43 E HA -0.077 4.273 4.350 -0.000 0.000 0.194 43 E C 2.051 178.490 176.600 -0.268 0.000 0.988 43 E CA 1.180 57.455 56.400 -0.208 0.000 0.811 43 E CB -0.567 28.973 29.700 -0.266 0.000 0.746 43 E HN 0.546 nan 8.360 nan 0.000 0.466 44 F N 1.080 120.727 119.950 -0.504 0.000 2.219 44 F HA -0.029 4.498 4.527 -0.000 0.000 0.294 44 F C 2.776 178.533 175.800 -0.072 0.000 1.086 44 F CA 1.588 59.345 58.000 -0.405 0.000 1.330 44 F CB 0.221 38.776 39.000 -0.741 0.000 1.047 44 F HN 0.195 nan 8.300 nan 0.000 0.495 45 S N 0.496 116.340 115.700 0.239 0.000 2.374 45 S HA -0.276 4.194 4.470 -0.000 0.000 0.227 45 S C 2.202 176.873 174.600 0.117 0.000 1.037 45 S CA 1.781 60.154 58.200 0.288 0.000 1.024 45 S CB -0.985 62.336 63.200 0.203 0.000 0.861 45 S HN 0.481 nan 8.310 nan 0.000 0.456 46 K N 1.434 121.839 120.400 0.009 0.000 2.360 46 K HA 0.055 4.375 4.320 -0.000 0.000 0.201 46 K C 1.964 178.484 176.600 -0.133 0.000 1.046 46 K CA 1.094 57.350 56.287 -0.053 0.000 0.945 46 K CB -0.523 31.938 32.500 -0.065 0.000 0.750 46 K HN 0.445 nan 8.250 nan 0.000 0.464 47 R N -1.181 119.182 120.500 -0.228 0.000 2.146 47 R HA 0.137 4.477 4.340 -0.000 0.000 0.206 47 R C -0.063 175.881 176.300 -0.593 0.000 1.049 47 R CA 0.320 56.144 56.100 -0.460 0.000 1.029 47 R CB 0.298 30.199 30.300 -0.666 0.000 0.949 47 R HN 0.604 nan 8.270 nan 0.000 0.471 48 H N 0.045 119.005 119.070 -0.183 0.000 2.637 48 H HA 0.253 4.809 4.556 -0.000 0.000 0.363 48 H C -2.457 172.979 175.328 0.180 0.000 1.131 48 H CA -2.392 53.648 56.048 -0.014 0.000 1.183 48 H CB 1.474 31.219 29.762 -0.028 0.000 1.637 48 H HN -0.076 nan 8.280 nan 0.000 0.531 49 P HA 0.029 nan 4.420 nan 0.000 0.264 49 P C 0.440 177.846 177.300 0.178 0.000 1.229 49 P CA 0.229 63.427 63.100 0.163 0.000 0.780 49 P CB 0.319 32.078 31.700 0.098 0.000 0.808 50 I N 1.899 122.484 120.570 0.025 0.000 3.001 50 I HA -0.179 3.991 4.170 -0.000 0.000 0.268 50 I C 2.585 178.596 176.117 -0.177 0.000 1.267 50 I CA 1.123 62.238 61.300 -0.310 0.000 1.472 50 I CB -1.112 36.659 38.000 -0.381 0.000 1.089 50 I HN 0.254 nan 8.210 nan 0.000 0.468 51 Q N 1.446 121.205 119.800 -0.069 0.000 2.435 51 Q HA 0.112 4.452 4.340 -0.000 0.000 0.207 51 Q C 1.396 177.398 176.000 0.004 0.000 0.956 51 Q CA 1.228 57.007 55.803 -0.040 0.000 0.917 51 Q CB -0.997 27.717 28.738 -0.039 0.000 0.997 51 Q HN 0.731 nan 8.270 nan 0.000 0.497 52 E N 0.865 121.087 120.200 0.036 0.000 2.206 52 E HA 0.426 4.775 4.350 -0.000 0.000 0.244 52 E C 1.271 177.933 176.600 0.104 0.000 1.055 52 E CA 0.150 56.592 56.400 0.071 0.000 0.970 52 E CB -0.484 29.270 29.700 0.091 0.000 1.256 52 E HN 0.751 nan 8.360 nan 0.000 0.456 53 S N 0.558 116.297 115.700 0.065 0.000 2.374 53 S HA -0.265 4.205 4.470 -0.000 0.000 0.227 53 S C 1.372 176.065 174.600 0.155 0.000 1.037 53 S CA 1.666 59.912 58.200 0.076 0.000 1.024 53 S CB -0.039 63.187 63.200 0.044 0.000 0.861 53 S HN 0.595 nan 8.310 nan 0.000 0.456 54 D N 1.665 122.135 120.400 0.116 0.000 2.077 54 D HA 0.065 4.705 4.640 -0.000 0.000 0.196 54 D C 2.064 178.436 176.300 0.119 0.000 0.986 54 D CA 1.058 55.120 54.000 0.103 0.000 0.829 54 D CB -0.644 40.199 40.800 0.071 0.000 0.983 54 D HN 0.325 nan 8.370 nan 0.000 0.453 55 L N 0.094 121.390 121.223 0.121 0.000 2.081 55 L HA -0.258 4.082 4.340 -0.000 0.000 0.212 55 L C 2.450 179.406 176.870 0.143 0.000 1.080 55 L CA 1.199 56.110 54.840 0.118 0.000 0.754 55 L CB -0.364 41.767 42.059 0.120 0.000 0.893 55 L HN 0.146 nan 8.230 nan 0.000 0.433 56 Y N 0.147 120.488 120.300 0.069 0.000 2.114 56 Y HA -0.277 4.273 4.550 -0.000 0.000 0.284 56 Y C 2.277 178.207 175.900 0.050 0.000 1.143 56 Y CA 1.783 59.940 58.100 0.095 0.000 1.135 56 Y CB -0.123 38.406 38.460 0.114 0.000 0.980 56 Y HN 0.006 nan 8.280 nan 0.000 0.499 57 L N 0.084 121.408 121.223 0.168 0.000 2.072 57 L HA -0.151 4.189 4.340 -0.000 0.000 0.205 57 L C 2.539 179.383 176.870 -0.043 0.000 1.079 57 L CA 1.612 56.468 54.840 0.026 0.000 0.752 57 L CB -0.690 41.435 42.059 0.109 0.000 0.906 57 L HN 0.304 nan 8.230 nan 0.000 0.436 58 E N 0.688 120.892 120.200 0.007 0.000 2.048 58 E HA -0.330 4.020 4.350 -0.000 0.000 0.202 58 E C 2.186 178.771 176.600 -0.026 0.000 1.021 58 E CA 1.757 58.157 56.400 -0.000 0.000 0.825 58 E CB -0.064 29.652 29.700 0.026 0.000 0.756 58 E HN 0.455 nan 8.360 nan 0.000 0.454 59 A N 1.155 123.947 122.820 -0.046 0.000 1.858 59 A HA -0.211 4.109 4.320 -0.000 0.000 0.216 59 A C 2.278 179.852 177.584 -0.017 0.000 1.190 59 A CA 1.847 53.853 52.037 -0.051 0.000 0.617 59 A CB -0.690 18.174 19.000 -0.225 0.000 0.827 59 A HN 0.513 nan 8.150 nan 0.000 0.443 60 M N -1.696 117.762 119.600 -0.236 0.000 2.358 60 M HA -0.143 4.337 4.480 -0.000 0.000 0.264 60 M C 2.090 178.251 176.300 -0.231 0.000 1.064 60 M CA 1.902 56.870 55.300 -0.553 0.000 1.093 60 M CB -0.169 31.837 32.600 -0.989 0.000 1.401 60 M HN 0.476 nan 8.290 nan 0.000 0.440 61 M N 1.120 120.639 119.600 -0.135 0.000 2.082 61 M HA -0.221 4.259 4.480 -0.000 0.000 0.258 61 M C 1.726 177.996 176.300 -0.049 0.000 1.071 61 M CA 2.074 57.328 55.300 -0.077 0.000 1.103 61 M CB -0.901 31.672 32.600 -0.044 0.000 1.307 61 M HN 0.350 nan 8.290 nan 0.000 0.409 62 L N -0.874 120.340 121.223 -0.014 0.000 2.051 62 L HA -0.292 4.048 4.340 -0.000 0.000 0.214 62 L C 2.228 179.113 176.870 0.026 0.000 1.076 62 L CA 1.989 56.838 54.840 0.015 0.000 0.758 62 L CB -1.190 40.894 42.059 0.043 0.000 0.890 62 L HN 0.432 nan 8.230 nan 0.000 0.433 63 E N -0.763 119.474 120.200 0.062 0.000 2.075 63 E HA -0.030 4.320 4.350 -0.000 0.000 0.190 63 E C 0.676 177.223 176.600 -0.089 0.000 0.969 63 E CA 0.367 56.818 56.400 0.084 0.000 0.815 63 E CB 0.231 30.149 29.700 0.363 0.000 0.776 63 E HN 0.201 nan 8.360 nan 0.000 0.457 64 N N -0.403 118.212 118.700 -0.142 0.000 2.617 64 N HA 0.132 4.872 4.740 -0.000 0.000 0.263 64 N C 0.024 175.433 175.510 -0.169 0.000 1.074 64 N CA 0.104 52.996 53.050 -0.262 0.000 0.841 64 N CB 1.072 39.249 38.487 -0.518 0.000 1.221 64 N HN 0.009 nan 8.380 nan 0.000 0.529 65 K N 1.616 121.937 120.400 -0.132 0.000 1.991 65 K HA -0.034 4.286 4.320 -0.000 0.000 0.207 65 K C 1.768 178.316 176.600 -0.088 0.000 1.045 65 K CA 1.903 58.135 56.287 -0.093 0.000 0.937 65 K CB -1.561 30.895 32.500 -0.072 0.000 0.720 65 K HN 0.619 nan 8.250 nan 0.000 0.438 66 E N 0.175 120.317 120.200 -0.097 0.000 2.393 66 E HA 0.042 4.392 4.350 -0.000 0.000 0.201 66 E C 1.847 178.404 176.600 -0.072 0.000 1.025 66 E CA 1.596 57.948 56.400 -0.081 0.000 0.856 66 E CB -0.538 29.110 29.700 -0.087 0.000 0.771 66 E HN 0.485 nan 8.360 nan 0.000 0.526 67 L N -1.545 119.628 121.223 -0.083 0.000 2.526 67 L HA 0.171 4.511 4.340 -0.000 0.000 0.210 67 L C 2.517 179.363 176.870 -0.040 0.000 1.048 67 L CA 0.398 55.204 54.840 -0.056 0.000 0.852 67 L CB 0.643 42.669 42.059 -0.054 0.000 1.128 67 L HN 0.169 nan 8.230 nan 0.000 0.482 68 V N 0.435 120.314 119.914 -0.059 0.000 2.282 68 V HA -0.347 3.773 4.120 -0.000 0.000 0.249 68 V C 2.463 178.542 176.094 -0.026 0.000 1.057 68 V CA 2.246 64.519 62.300 -0.045 0.000 1.032 68 V CB -0.679 31.104 31.823 -0.066 0.000 0.645 68 V HN 0.371 nan 8.190 nan 0.000 0.447 69 L N -0.561 120.642 121.223 -0.033 0.000 2.129 69 L HA -0.243 4.097 4.340 -0.000 0.000 0.212 69 L C 2.736 179.594 176.870 -0.019 0.000 1.087 69 L CA 1.908 56.733 54.840 -0.025 0.000 0.757 69 L CB -0.640 41.401 42.059 -0.030 0.000 0.896 69 L HN 0.319 nan 8.230 nan 0.000 0.434 70 R N 0.533 121.020 120.500 -0.021 0.000 2.073 70 R HA -0.106 4.234 4.340 -0.000 0.000 0.229 70 R C 2.329 178.623 176.300 -0.010 0.000 1.120 70 R CA 1.066 57.157 56.100 -0.016 0.000 0.967 70 R CB -0.087 30.203 30.300 -0.017 0.000 0.862 70 R HN 0.270 nan 8.270 nan 0.000 0.436 71 I N 1.210 121.778 120.570 -0.002 0.000 2.099 71 I HA -0.365 3.805 4.170 -0.000 0.000 0.239 71 I C 2.302 178.421 176.117 0.003 0.000 1.066 71 I CA 1.432 62.736 61.300 0.006 0.000 1.324 71 I CB -0.417 37.603 38.000 0.034 0.000 1.037 71 I HN 0.233 nan 8.210 nan 0.000 0.401 72 L N 0.030 121.257 121.223 0.005 0.000 2.064 72 L HA -0.313 4.027 4.340 -0.000 0.000 0.216 72 L C 2.594 179.463 176.870 -0.002 0.000 1.077 72 L CA 1.964 56.807 54.840 0.004 0.000 0.766 72 L CB -1.288 40.773 42.059 0.002 0.000 0.890 72 L HN 0.362 nan 8.230 nan 0.000 0.435 73 T N -0.760 113.790 114.554 -0.007 0.000 2.732 73 T HA -0.107 4.243 4.350 -0.000 0.000 0.261 73 T C 2.016 176.708 174.700 -0.012 0.000 1.040 73 T CA 1.167 63.261 62.100 -0.010 0.000 1.145 73 T CB -0.177 68.684 68.868 -0.012 0.000 0.866 73 T HN 0.026 nan 8.240 nan 0.000 0.427 74 V N 1.903 121.808 119.914 -0.015 0.000 2.255 74 V HA -0.220 3.900 4.120 -0.000 0.000 0.247 74 V C 2.657 178.738 176.094 -0.021 0.000 1.051 74 V CA 1.938 64.226 62.300 -0.020 0.000 1.018 74 V CB -0.653 31.155 31.823 -0.024 0.000 0.641 74 V HN 0.413 nan 8.190 nan 0.000 0.445 75 R N -0.367 120.122 120.500 -0.019 0.000 2.246 75 R HA -0.329 4.011 4.340 -0.000 0.000 0.266 75 R C 2.239 178.533 176.300 -0.009 0.000 1.163 75 R CA 2.706 58.797 56.100 -0.015 0.000 0.992 75 R CB -0.252 30.046 30.300 -0.003 0.000 0.895 75 R HN 0.728 nan 8.270 nan 0.000 0.465 76 E N -1.181 119.014 120.200 -0.008 0.000 2.251 76 E HA -0.032 4.318 4.350 -0.000 0.000 0.194 76 E C 1.434 178.026 176.600 -0.014 0.000 0.964 76 E CA 0.019 56.415 56.400 -0.007 0.000 0.868 76 E CB 0.166 29.863 29.700 -0.005 0.000 0.828 76 E HN 0.392 nan 8.360 nan 0.000 0.481 77 N N 1.211 119.901 118.700 -0.018 0.000 2.142 77 N HA -0.151 4.589 4.740 -0.000 0.000 0.186 77 N C 1.906 177.400 175.510 -0.027 0.000 1.023 77 N CA 0.612 53.648 53.050 -0.023 0.000 0.852 77 N CB -0.213 38.261 38.487 -0.022 0.000 0.998 77 N HN 0.143 nan 8.380 nan 0.000 0.424 78 L N 1.665 122.875 121.223 -0.022 0.000 1.932 78 L HA -0.141 4.199 4.340 -0.000 0.000 0.217 78 L C 2.370 179.232 176.870 -0.013 0.000 1.077 78 L CA 1.849 56.678 54.840 -0.018 0.000 0.765 78 L CB -1.346 40.700 42.059 -0.021 0.000 0.888 78 L HN 0.152 nan 8.230 nan 0.000 0.433 79 A N -1.063 121.755 122.820 -0.003 0.000 1.929 79 A HA -0.382 3.938 4.320 -0.000 0.000 0.221 79 A C 2.329 179.906 177.584 -0.013 0.000 1.211 79 A CA 2.505 54.547 52.037 0.007 0.000 0.657 79 A CB -0.989 18.018 19.000 0.012 0.000 0.827 79 A HN 0.643 nan 8.150 nan 0.000 0.462 80 E N -1.141 119.042 120.200 -0.027 0.000 2.077 80 E HA -0.113 4.237 4.350 -0.000 0.000 0.193 80 E C 2.153 178.703 176.600 -0.085 0.000 0.989 80 E CA 1.011 57.383 56.400 -0.046 0.000 0.800 80 E CB -0.412 29.264 29.700 -0.041 0.000 0.746 80 E HN 0.563 nan 8.360 nan 0.000 0.452 81 G N 0.337 109.082 108.800 -0.092 0.000 2.402 81 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.216 81 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.216 81 G C 1.646 176.421 174.900 -0.209 0.000 1.162 81 G CA 0.762 45.768 45.100 -0.157 0.000 0.777 81 G HN 0.209 nan 8.290 nan 0.000 0.539 82 V N 0.749 120.612 119.914 -0.086 0.000 2.307 82 V HA -0.089 4.031 4.120 -0.000 0.000 0.245 82 V C 2.811 178.889 176.094 -0.026 0.000 1.045 82 V CA 1.111 63.401 62.300 -0.016 0.000 1.024 82 V CB -0.396 31.460 31.823 0.056 0.000 0.651 82 V HN 0.213 nan 8.190 nan 0.000 0.449 83 L N 0.754 121.958 121.223 -0.032 0.000 2.187 83 L HA -0.171 4.169 4.340 -0.000 0.000 0.213 83 L C 2.757 179.606 176.870 -0.035 0.000 1.100 83 L CA 2.284 57.115 54.840 -0.015 0.000 0.765 83 L CB -1.647 40.404 42.059 -0.013 0.000 0.904 83 L HN 0.589 nan 8.230 nan 0.000 0.437 84 E N -0.487 119.636 120.200 -0.128 0.000 2.021 84 E HA -0.270 4.080 4.350 -0.000 0.000 0.200 84 E C 2.134 178.735 176.600 0.002 0.000 1.015 84 E CA 2.043 58.355 56.400 -0.146 0.000 0.824 84 E CB -1.284 28.206 29.700 -0.350 0.000 0.762 84 E HN 0.530 nan 8.360 nan 0.000 0.454 85 F N 0.238 120.193 119.950 0.010 0.000 2.171 85 F HA -0.052 4.475 4.527 -0.000 0.000 0.300 85 F C 2.642 178.446 175.800 0.006 0.000 1.090 85 F CA 0.631 58.636 58.000 0.008 0.000 1.293 85 F CB -0.147 38.860 39.000 0.011 0.000 1.013 85 F HN 0.101 nan 8.300 nan 0.000 0.486 86 L N 0.265 121.601 121.223 0.188 0.000 1.990 86 L HA -0.205 4.135 4.340 -0.000 0.000 0.213 86 L C -0.385 176.525 176.870 0.066 0.000 1.072 86 L CA 1.985 56.891 54.840 0.109 0.000 0.755 86 L CB -1.909 40.193 42.059 0.072 0.000 0.889 86 L HN 0.081 nan 8.230 nan 0.000 0.432 87 P HA -0.171 nan 4.420 nan 0.000 0.217 87 P C 1.417 178.733 177.300 0.027 0.000 1.150 87 P CA 1.096 64.212 63.100 0.027 0.000 0.832 87 P CB -0.022 31.691 31.700 0.022 0.000 0.787 88 E N -0.411 119.816 120.200 0.045 0.000 2.051 88 E HA -0.161 4.189 4.350 -0.000 0.000 0.192 88 E C 1.935 178.547 176.600 0.020 0.000 0.991 88 E CA 1.356 57.776 56.400 0.034 0.000 0.799 88 E CB -0.581 29.149 29.700 0.050 0.000 0.748 88 E HN 0.202 nan 8.360 nan 0.000 0.449 89 M N -0.071 119.547 119.600 0.030 0.000 2.084 89 M HA -0.203 4.277 4.480 -0.000 0.000 0.259 89 M C 2.507 178.809 176.300 0.002 0.000 1.072 89 M CA 1.412 56.718 55.300 0.011 0.000 1.107 89 M CB -0.641 31.974 32.600 0.026 0.000 1.299 89 M HN -0.012 nan 8.290 nan 0.000 0.413 90 V N 0.704 120.620 119.914 0.004 0.000 2.252 90 V HA -0.293 3.827 4.120 -0.000 0.000 0.249 90 V C 2.395 178.480 176.094 -0.015 0.000 1.056 90 V CA 1.945 64.238 62.300 -0.011 0.000 1.022 90 V CB -0.742 31.070 31.823 -0.019 0.000 0.641 90 V HN 0.387 nan 8.190 nan 0.000 0.445 91 L N 0.729 121.944 121.223 -0.013 0.000 2.012 91 L HA -0.210 4.130 4.340 -0.000 0.000 0.210 91 L C 2.746 179.609 176.870 -0.012 0.000 1.073 91 L CA 2.534 57.364 54.840 -0.017 0.000 0.748 91 L CB -0.560 41.491 42.059 -0.014 0.000 0.891 91 L HN 0.571 nan 8.230 nan 0.000 0.431 92 S N -1.924 113.771 115.700 -0.008 0.000 2.387 92 S HA -0.216 4.254 4.470 -0.000 0.000 0.226 92 S C 1.897 176.493 174.600 -0.007 0.000 1.026 92 S CA 0.928 59.123 58.200 -0.008 0.000 0.972 92 S CB -0.548 62.646 63.200 -0.010 0.000 0.814 92 S HN 0.590 nan 8.310 nan 0.000 0.477 93 Q N 0.489 120.284 119.800 -0.007 0.000 2.226 93 Q HA 0.027 4.367 4.340 -0.000 0.000 0.204 93 Q C 2.116 178.118 176.000 0.004 0.000 0.975 93 Q CA 1.505 57.306 55.803 -0.003 0.000 0.866 93 Q CB -0.363 28.372 28.738 -0.006 0.000 0.915 93 Q HN 0.655 nan 8.270 nan 0.000 0.440 94 I N 0.555 121.123 120.570 -0.003 0.000 2.235 94 I HA -0.237 3.933 4.170 -0.000 0.000 0.241 94 I C 2.805 178.928 176.117 0.011 0.000 1.085 94 I CA 1.271 62.571 61.300 -0.000 0.000 1.378 94 I CB -0.777 37.211 38.000 -0.019 0.000 1.076 94 I HN 0.155 nan 8.210 nan 0.000 0.415 95 K N 0.809 121.211 120.400 0.003 0.000 2.032 95 K HA -0.311 4.009 4.320 -0.000 0.000 0.218 95 K C 1.988 178.596 176.600 0.013 0.000 1.054 95 K CA 2.337 58.627 56.287 0.006 0.000 0.941 95 K CB -1.469 31.031 32.500 -0.000 0.000 0.720 95 K HN 0.455 nan 8.250 nan 0.000 0.449 96 Q N -0.307 119.498 119.800 0.008 0.000 2.096 96 Q HA -0.166 4.174 4.340 -0.000 0.000 0.204 96 Q C 2.525 178.535 176.000 0.017 0.000 0.982 96 Q CA 2.196 58.003 55.803 0.005 0.000 0.850 96 Q CB -0.268 28.468 28.738 -0.003 0.000 0.901 96 Q HN 0.707 nan 8.270 nan 0.000 0.422 97 S N 0.254 115.982 115.700 0.046 0.000 2.355 97 S HA -0.140 4.330 4.470 -0.000 0.000 0.222 97 S C 1.599 176.328 174.600 0.215 0.000 1.031 97 S CA 1.286 59.556 58.200 0.118 0.000 0.993 97 S CB -0.197 63.096 63.200 0.155 0.000 0.859 97 S HN 0.411 nan 8.310 nan 0.000 0.453 98 N N 1.574 120.357 118.700 0.139 0.000 2.021 98 N HA -0.105 4.635 4.740 -0.000 0.000 0.198 98 N C 1.921 177.484 175.510 0.089 0.000 1.041 98 N CA 1.576 54.694 53.050 0.112 0.000 0.862 98 N CB -1.567 36.948 38.487 0.046 0.000 1.048 98 N HN 0.537 nan 8.380 nan 0.000 0.427 99 G N 1.946 110.772 108.800 0.044 0.000 2.681 99 G HA2 -0.365 3.595 3.960 -0.000 0.000 0.220 99 G HA3 -0.365 3.595 3.960 -0.000 0.000 0.220 99 G C 1.464 176.363 174.900 -0.002 0.000 1.210 99 G CA 1.501 46.610 45.100 0.015 0.000 0.783 99 G HN 0.347 nan 8.290 nan 0.000 0.609 100 N N 0.374 119.048 118.700 -0.043 0.000 2.084 100 N HA -0.090 4.650 4.740 -0.000 0.000 0.190 100 N C 1.903 177.331 175.510 -0.136 0.000 1.030 100 N CA 1.428 54.404 53.050 -0.123 0.000 0.849 100 N CB -0.858 37.497 38.487 -0.220 0.000 1.012 100 N HN 0.493 nan 8.380 nan 0.000 0.423 101 H N 0.761 119.826 119.070 -0.008 0.000 2.387 101 H HA 0.034 4.590 4.556 -0.000 0.000 0.299 101 H C 2.154 177.478 175.328 -0.007 0.000 1.090 101 H CA 1.007 57.051 56.048 -0.008 0.000 1.332 101 H CB 0.130 29.887 29.762 -0.009 0.000 1.386 101 H HN 0.235 nan 8.280 nan 0.000 0.516 102 R N 0.602 121.165 120.500 0.104 0.000 2.064 102 R HA -0.057 4.283 4.340 -0.000 0.000 0.228 102 R C 2.672 178.989 176.300 0.029 0.000 1.144 102 R CA 0.923 57.056 56.100 0.056 0.000 0.932 102 R CB -0.100 30.223 30.300 0.040 0.000 0.833 102 R HN 0.166 nan 8.270 nan 0.000 0.429 103 R N -0.191 120.316 120.500 0.012 0.000 2.134 103 R HA -0.222 4.118 4.340 -0.000 0.000 0.248 103 R C 2.537 178.836 176.300 -0.002 0.000 1.143 103 R CA 2.124 58.224 56.100 -0.001 0.000 0.957 103 R CB -0.512 29.780 30.300 -0.013 0.000 0.867 103 R HN 0.198 nan 8.270 nan 0.000 0.441 104 S N 0.450 116.145 115.700 -0.008 0.000 2.368 104 S HA -0.107 4.363 4.470 -0.000 0.000 0.224 104 S C 1.910 176.516 174.600 0.010 0.000 1.029 104 S CA 1.075 59.270 58.200 -0.008 0.000 0.988 104 S CB -0.151 63.032 63.200 -0.027 0.000 0.838 104 S HN 0.365 nan 8.310 nan 0.000 0.462 105 L N 0.947 122.186 121.223 0.027 0.000 1.994 105 L HA 0.011 4.351 4.340 -0.000 0.000 0.208 105 L C 2.399 179.279 176.870 0.017 0.000 1.071 105 L CA 1.445 56.302 54.840 0.028 0.000 0.745 105 L CB -0.356 41.726 42.059 0.039 0.000 0.892 105 L HN 0.375 nan 8.230 nan 0.000 0.431 106 L N 0.014 121.246 121.223 0.015 0.000 2.042 106 L HA -0.245 4.095 4.340 -0.000 0.000 0.210 106 L C 3.125 179.998 176.870 0.006 0.000 1.076 106 L CA 1.911 56.757 54.840 0.010 0.000 0.749 106 L CB -1.311 40.754 42.059 0.009 0.000 0.893 106 L HN 0.482 nan 8.230 nan 0.000 0.432 107 E N 0.501 120.703 120.200 0.004 0.000 2.077 107 E HA -0.286 4.064 4.350 -0.000 0.000 0.193 107 E C 2.226 178.827 176.600 0.002 0.000 0.989 107 E CA 1.512 57.913 56.400 0.001 0.000 0.800 107 E CB -0.655 29.044 29.700 -0.002 0.000 0.746 107 E HN 0.432 nan 8.360 nan 0.000 0.452 108 R N -0.408 120.095 120.500 0.004 0.000 2.189 108 R HA 0.036 4.376 4.340 -0.000 0.000 0.223 108 R C 2.427 178.730 176.300 0.005 0.000 1.092 108 R CA 1.226 57.329 56.100 0.005 0.000 0.989 108 R CB -0.429 29.875 30.300 0.007 0.000 0.876 108 R HN 0.572 nan 8.270 nan 0.000 0.457 109 L N -2.081 119.146 121.223 0.006 0.000 2.592 109 L HA 0.223 4.563 4.340 -0.000 0.000 0.227 109 L C 1.415 178.287 176.870 0.004 0.000 1.127 109 L CA 0.748 55.591 54.840 0.005 0.000 0.884 109 L CB 0.423 42.485 42.059 0.006 0.000 1.065 109 L HN -0.137 nan 8.230 nan 0.000 0.457 110 T N -0.523 114.033 114.554 0.003 0.000 3.051 110 T HA 0.110 4.460 4.350 -0.000 0.000 0.255 110 T C 0.816 175.517 174.700 0.001 0.000 1.085 110 T CA 0.238 62.339 62.100 0.002 0.000 1.109 110 T CB -0.033 68.836 68.868 0.001 0.000 0.921 110 T HN 0.447 nan 8.240 nan 0.000 0.488 111 Q N 1.035 120.836 119.800 0.001 0.000 2.364 111 Q HA 0.282 4.621 4.340 -0.000 0.000 0.267 111 Q C 0.182 176.183 176.000 0.001 0.000 0.999 111 Q CA -0.421 55.383 55.803 0.001 0.000 0.886 111 Q CB 1.331 30.070 28.738 0.001 0.000 1.243 111 Q HN 0.152 nan 8.270 nan 0.000 0.415 112 V N 1.003 120.917 119.914 0.000 0.000 4.523 112 V HA 0.608 4.728 4.120 -0.000 0.000 0.270 112 V C 0.355 176.449 176.094 0.000 0.000 1.181 112 V CA 0.645 62.945 62.300 0.000 0.000 0.737 112 V CB 0.646 32.469 31.823 0.000 0.000 1.207 112 V HN 1.105 nan 8.190 nan 0.000 0.389 113 D N 0.000 120.400 120.400 0.000 0.000 6.856 113 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 113 D CA 0.000 54.000 54.000 0.000 0.000 0.868 113 D CB 0.000 40.800 40.800 0.000 0.000 0.688 113 D HN 0.000 nan 8.370 nan 0.000 0.683