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 3k9m_1_C DATA FIRST_RESID 1 DATA SEQUENCE MIPGGLSEAK PATPEIQEIV DKVKPQLEEK TNETYGKLEA VQYKTQVVAG DATA SEQUENCE TNYYIKVRAG DNKYMHLKVF KSLPGQNEDL VLTGYQVDKN KDDELTGF 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.293 176.300 -0.012 0.000 1.140 1 M CA 0.000 55.293 55.300 -0.012 0.000 0.988 1 M CB 0.000 32.594 32.600 -0.010 0.000 1.302 2 I N 1.217 121.779 120.570 -0.013 0.000 3.022 2 I HA 0.064 4.233 4.170 -0.001 0.000 0.290 2 I C -1.272 174.838 176.117 -0.011 0.000 1.212 2 I CA -0.776 60.517 61.300 -0.013 0.000 1.377 2 I CB -0.494 37.496 38.000 -0.016 0.000 1.417 2 I HN 0.103 nan 8.210 nan 0.000 0.540 3 P HA 0.197 nan 4.420 nan 0.000 0.237 3 P C 0.840 178.138 177.300 -0.004 0.000 1.723 3 P CA 0.165 63.261 63.100 -0.006 0.000 0.882 3 P CB 0.163 31.860 31.700 -0.005 0.000 1.810 4 G N -1.726 107.071 108.800 -0.004 0.000 4.362 4 G HA2 0.094 4.054 3.960 -0.001 0.000 0.220 4 G HA3 0.094 4.054 3.960 -0.001 0.000 0.220 4 G C 0.382 175.282 174.900 0.001 0.000 0.795 4 G CA -0.024 45.076 45.100 0.000 0.000 0.920 4 G HN 0.575 nan 8.290 nan 0.000 0.715 5 G N -0.057 108.739 108.800 -0.007 0.000 2.543 5 G HA2 0.637 4.597 3.960 -0.001 0.000 0.290 5 G HA3 0.637 4.597 3.960 -0.001 0.000 0.290 5 G C 0.165 175.060 174.900 -0.009 0.000 1.310 5 G CA -0.817 44.275 45.100 -0.013 0.000 1.025 5 G HN 0.578 nan 8.290 nan 0.000 0.502 6 L N 0.414 121.624 121.223 -0.022 0.000 2.325 6 L HA 0.438 4.778 4.340 -0.001 0.000 0.279 6 L C 0.930 177.783 176.870 -0.028 0.000 1.054 6 L CA -0.896 53.938 54.840 -0.009 0.000 0.804 6 L CB 1.401 43.452 42.059 -0.013 0.000 1.200 6 L HN 0.611 nan 8.230 nan 0.000 0.436 7 S N 0.459 116.141 115.700 -0.030 0.000 2.566 7 S HA 0.055 4.524 4.470 -0.001 0.000 0.280 7 S C 0.166 174.726 174.600 -0.067 0.000 1.343 7 S CA -0.770 57.400 58.200 -0.049 0.000 1.036 7 S CB 0.238 63.401 63.200 -0.061 0.000 0.866 7 S HN 0.727 nan 8.310 nan 0.000 0.526 8 E N 1.333 121.493 120.200 -0.068 0.000 2.468 8 E HA 0.294 4.644 4.350 -0.001 0.000 0.263 8 E C 0.299 176.828 176.600 -0.119 0.000 1.192 8 E CA -0.353 56.001 56.400 -0.077 0.000 1.016 8 E CB 0.125 29.787 29.700 -0.063 0.000 0.980 8 E HN 0.837 nan 8.360 nan 0.000 0.467 9 A N 1.576 124.326 122.820 -0.117 0.000 2.371 9 A HA 0.232 4.552 4.320 -0.001 0.000 0.257 9 A C -0.230 177.228 177.584 -0.209 0.000 1.089 9 A CA -0.491 51.448 52.037 -0.164 0.000 0.794 9 A CB 0.352 19.287 19.000 -0.108 0.000 1.029 9 A HN 0.534 nan 8.150 nan 0.000 0.488 10 K N 2.509 122.695 120.400 -0.356 0.000 2.397 10 K HA 0.472 4.792 4.320 -0.001 0.000 0.253 10 K C -3.117 173.391 176.600 -0.154 0.000 0.932 10 K CA -1.994 54.105 56.287 -0.314 0.000 0.795 10 K CB 1.584 33.802 32.500 -0.470 0.000 1.159 10 K HN 0.304 nan 8.250 nan 0.000 0.424 11 P HA -0.107 nan 4.420 nan 0.000 0.265 11 P C -0.429 176.979 177.300 0.180 0.000 1.187 11 P CA 0.241 63.374 63.100 0.056 0.000 0.766 11 P CB 0.429 32.152 31.700 0.039 0.000 0.820 12 A N 2.826 125.761 122.820 0.192 0.000 2.448 12 A HA 0.489 4.808 4.320 -0.001 0.000 0.239 12 A C 0.711 178.362 177.584 0.112 0.000 1.080 12 A CA 0.644 52.806 52.037 0.208 0.000 0.779 12 A CB -0.348 18.715 19.000 0.104 0.000 1.026 12 A HN 0.637 nan 8.150 nan 0.000 0.499 13 T N -2.381 112.188 114.554 0.025 0.000 2.831 13 T HA 0.635 4.985 4.350 -0.001 0.000 0.287 13 T C -2.504 172.152 174.700 -0.073 0.000 1.070 13 T CA -1.325 60.768 62.100 -0.011 0.000 1.010 13 T CB 1.374 70.241 68.868 -0.002 0.000 1.264 13 T HN 0.205 nan 8.240 nan 0.000 0.532 14 P HA 0.035 nan 4.420 nan 0.000 0.222 14 P C 1.208 178.441 177.300 -0.111 0.000 1.147 14 P CA 0.852 63.909 63.100 -0.071 0.000 0.790 14 P CB 0.158 31.830 31.700 -0.046 0.000 0.780 15 E N -0.220 119.897 120.200 -0.138 0.000 2.015 15 E HA -0.161 4.189 4.350 -0.001 0.000 0.191 15 E C 1.759 178.179 176.600 -0.301 0.000 0.991 15 E CA 1.000 57.286 56.400 -0.190 0.000 0.802 15 E CB -0.600 28.994 29.700 -0.176 0.000 0.759 15 E HN -0.032 nan 8.360 nan 0.000 0.447 16 I N 1.270 121.597 120.570 -0.404 0.000 2.423 16 I HA -0.243 3.927 4.170 -0.001 0.000 0.254 16 I C 2.374 178.305 176.117 -0.310 0.000 1.151 16 I CA 1.259 62.242 61.300 -0.527 0.000 1.421 16 I CB -0.388 37.173 38.000 -0.731 0.000 1.079 16 I HN 0.230 nan 8.210 nan 0.000 0.431 17 Q N 0.278 119.954 119.800 -0.206 0.000 2.137 17 Q HA -0.172 4.168 4.340 -0.001 0.000 0.198 17 Q C 2.191 178.119 176.000 -0.120 0.000 0.960 17 Q CA 1.443 57.169 55.803 -0.129 0.000 0.847 17 Q CB -0.218 28.470 28.738 -0.083 0.000 0.915 17 Q HN 0.512 nan 8.270 nan 0.000 0.448 18 E N -0.349 119.770 120.200 -0.135 0.000 2.150 18 E HA -0.164 4.186 4.350 -0.001 0.000 0.193 18 E C 1.687 178.214 176.600 -0.122 0.000 0.985 18 E CA 0.949 57.282 56.400 -0.111 0.000 0.814 18 E CB -0.029 29.608 29.700 -0.107 0.000 0.752 18 E HN 0.460 nan 8.360 nan 0.000 0.466 19 I N 0.663 121.126 120.570 -0.179 0.000 2.133 19 I HA -0.271 3.899 4.170 -0.001 0.000 0.238 19 I C 2.633 178.681 176.117 -0.115 0.000 1.074 19 I CA 1.235 62.428 61.300 -0.179 0.000 1.342 19 I CB -0.544 37.272 38.000 -0.306 0.000 1.053 19 I HN 0.081 nan 8.210 nan 0.000 0.404 20 V N -1.110 118.734 119.914 -0.116 0.000 2.453 20 V HA -0.278 3.842 4.120 -0.001 0.000 0.252 20 V C 1.755 177.821 176.094 -0.046 0.000 1.068 20 V CA 2.206 64.463 62.300 -0.071 0.000 1.070 20 V CB -0.861 30.921 31.823 -0.068 0.000 0.664 20 V HN 0.358 nan 8.190 nan 0.000 0.461 21 D N -0.182 120.189 120.400 -0.049 0.000 2.162 21 D HA -0.027 4.613 4.640 -0.001 0.000 0.203 21 D C 2.177 178.466 176.300 -0.018 0.000 0.967 21 D CA 0.923 54.907 54.000 -0.027 0.000 0.840 21 D CB -0.278 40.505 40.800 -0.029 0.000 0.972 21 D HN 0.335 nan 8.370 nan 0.000 0.482 22 K N 0.918 121.299 120.400 -0.032 0.000 2.148 22 K HA -0.041 4.278 4.320 -0.001 0.000 0.204 22 K C 1.767 178.364 176.600 -0.004 0.000 1.050 22 K CA 0.525 56.798 56.287 -0.022 0.000 0.942 22 K CB 0.165 32.642 32.500 -0.038 0.000 0.724 22 K HN 0.219 nan 8.250 nan 0.000 0.446 23 V N -2.601 117.311 119.914 -0.003 0.000 3.483 23 V HA 0.171 4.291 4.120 -0.001 0.000 0.301 23 V C 1.907 178.023 176.094 0.037 0.000 1.389 23 V CA 0.057 62.370 62.300 0.021 0.000 1.101 23 V CB 0.230 32.067 31.823 0.023 0.000 0.971 23 V HN -0.014 nan 8.190 nan 0.000 0.434 24 K N 2.279 122.695 120.400 0.028 0.000 1.987 24 K HA -0.088 4.231 4.320 -0.001 0.000 0.216 24 K C -0.045 176.602 176.600 0.078 0.000 1.051 24 K CA 2.684 59.004 56.287 0.054 0.000 0.942 24 K CB -1.186 31.343 32.500 0.047 0.000 0.722 24 K HN 0.512 nan 8.250 nan 0.000 0.444 25 P HA -0.211 nan 4.420 nan 0.000 0.216 25 P C 0.762 178.098 177.300 0.060 0.000 1.150 25 P CA 1.697 64.827 63.100 0.051 0.000 0.843 25 P CB -0.073 31.647 31.700 0.034 0.000 0.787 26 Q N -1.041 118.798 119.800 0.064 0.000 2.119 26 Q HA -0.105 4.234 4.340 -0.001 0.000 0.201 26 Q C 2.204 178.266 176.000 0.102 0.000 0.972 26 Q CA 0.796 56.645 55.803 0.077 0.000 0.847 26 Q CB -0.559 28.225 28.738 0.076 0.000 0.903 26 Q HN 0.168 nan 8.270 nan 0.000 0.433 27 L N 0.812 122.102 121.223 0.113 0.000 2.240 27 L HA -0.054 4.286 4.340 -0.001 0.000 0.211 27 L C 1.896 178.848 176.870 0.136 0.000 1.106 27 L CA 1.621 56.539 54.840 0.129 0.000 0.793 27 L CB -0.293 41.828 42.059 0.105 0.000 0.927 27 L HN 0.080 nan 8.230 nan 0.000 0.446 28 E N -0.055 120.230 120.200 0.142 0.000 2.049 28 E HA -0.276 4.074 4.350 -0.001 0.000 0.198 28 E C 1.938 178.548 176.600 0.018 0.000 1.007 28 E CA 1.950 58.397 56.400 0.078 0.000 0.809 28 E CB 0.023 29.755 29.700 0.053 0.000 0.749 28 E HN 0.529 nan 8.360 nan 0.000 0.450 29 E N -0.328 119.894 120.200 0.036 0.000 2.347 29 E HA -0.082 4.267 4.350 -0.001 0.000 0.196 29 E C 1.663 178.288 176.600 0.042 0.000 1.008 29 E CA 0.700 57.116 56.400 0.027 0.000 0.852 29 E CB 0.163 29.884 29.700 0.034 0.000 0.783 29 E HN 0.091 nan 8.360 nan 0.000 0.505 30 K N -0.646 119.795 120.400 0.069 0.000 2.098 30 K HA -0.014 4.305 4.320 -0.001 0.000 0.203 30 K C 2.014 178.656 176.600 0.070 0.000 1.051 30 K CA 1.539 57.895 56.287 0.115 0.000 0.957 30 K CB 0.190 32.828 32.500 0.230 0.000 0.738 30 K HN 0.185 nan 8.250 nan 0.000 0.447 31 T N -2.494 112.044 114.554 -0.028 0.000 3.065 31 T HA 0.089 4.439 4.350 -0.001 0.000 0.252 31 T C 0.791 175.454 174.700 -0.060 0.000 1.099 31 T CA 0.568 62.620 62.100 -0.080 0.000 1.063 31 T CB -0.194 68.582 68.868 -0.155 0.000 0.948 31 T HN 0.351 nan 8.240 nan 0.000 0.506 32 N N 0.113 118.782 118.700 -0.051 0.000 2.936 32 N HA -0.172 4.568 4.740 -0.001 0.000 0.236 32 N C -0.356 175.078 175.510 -0.126 0.000 0.930 32 N CA 1.040 54.052 53.050 -0.064 0.000 0.966 32 N CB -0.803 37.660 38.487 -0.040 0.000 1.090 32 N HN 0.596 nan 8.380 nan 0.000 0.592 33 E N -0.044 120.031 120.200 -0.208 0.000 2.397 33 E HA 0.193 4.543 4.350 -0.001 0.000 0.254 33 E C -0.274 176.025 176.600 -0.502 0.000 1.231 33 E CA 0.432 56.605 56.400 -0.377 0.000 0.954 33 E CB 0.882 30.259 29.700 -0.539 0.000 1.024 33 E HN 0.078 nan 8.360 nan 0.000 0.481 34 T N 1.585 115.805 114.554 -0.555 0.000 2.906 34 T HA 0.373 4.723 4.350 -0.001 0.000 0.302 34 T C -1.359 173.085 174.700 -0.425 0.000 1.002 34 T CA -0.533 61.309 62.100 -0.430 0.000 0.988 34 T CB -0.041 68.711 68.868 -0.194 0.000 0.972 34 T HN 0.195 nan 8.240 nan 0.000 0.447 35 Y N 0.680 120.963 120.300 -0.028 0.000 2.342 35 Y HA 0.531 5.080 4.550 -0.000 0.000 0.334 35 Y C 1.505 177.392 175.900 -0.022 0.000 1.067 35 Y CA -1.082 57.001 58.100 -0.028 0.000 1.128 35 Y CB 1.090 39.533 38.460 -0.029 0.000 1.200 35 Y HN 0.680 nan 8.280 nan 0.000 0.464 36 G N 1.306 110.182 108.800 0.127 0.000 2.443 36 G HA2 -0.035 3.924 3.960 -0.001 0.000 0.219 36 G HA3 -0.035 3.924 3.960 -0.001 0.000 0.219 36 G C 0.240 175.179 174.900 0.065 0.000 1.131 36 G CA 0.468 45.609 45.100 0.067 0.000 0.775 36 G HN 0.398 nan 8.290 nan 0.000 0.547 37 K N -0.483 119.965 120.400 0.080 0.000 2.633 37 K HA 0.120 4.440 4.320 -0.001 0.000 0.268 37 K C -1.486 175.113 176.600 -0.002 0.000 1.005 37 K CA -0.491 55.818 56.287 0.037 0.000 0.976 37 K CB 0.713 33.222 32.500 0.017 0.000 1.372 37 K HN 0.014 nan 8.250 nan 0.000 0.420 38 L N 4.335 125.529 121.223 -0.047 0.000 2.319 38 L HA 0.251 4.590 4.340 -0.001 0.000 0.280 38 L C 0.569 177.413 176.870 -0.043 0.000 1.099 38 L CA 0.008 54.785 54.840 -0.104 0.000 0.828 38 L CB 0.670 42.634 42.059 -0.159 0.000 1.150 38 L HN 0.506 nan 8.230 nan 0.000 0.442 39 E N 3.530 123.718 120.200 -0.019 0.000 2.149 39 E HA 0.558 4.908 4.350 -0.001 0.000 0.255 39 E C -0.746 175.898 176.600 0.073 0.000 0.888 39 E CA -0.820 55.594 56.400 0.022 0.000 0.742 39 E CB 1.586 31.303 29.700 0.028 0.000 1.164 39 E HN 0.556 nan 8.360 nan 0.000 0.422 40 A N 2.577 125.424 122.820 0.046 0.000 2.462 40 A HA 0.304 4.624 4.320 -0.001 0.000 0.243 40 A C 0.949 178.585 177.584 0.087 0.000 1.076 40 A CA -0.033 52.041 52.037 0.062 0.000 0.773 40 A CB 0.689 19.690 19.000 0.001 0.000 1.010 40 A HN 0.846 nan 8.150 nan 0.000 0.493 41 V N -1.049 118.924 119.914 0.098 0.000 3.251 41 V HA 0.311 4.431 4.120 -0.001 0.000 0.239 41 V C 0.390 176.524 176.094 0.066 0.000 1.332 41 V CA 0.312 62.655 62.300 0.072 0.000 1.224 41 V CB -0.599 31.250 31.823 0.043 0.000 1.004 41 V HN 0.764 nan 8.190 nan 0.000 0.464 42 Q N 0.216 120.056 119.800 0.067 0.000 2.413 42 Q HA 0.650 4.990 4.340 -0.001 0.000 0.276 42 Q C -1.872 174.244 176.000 0.194 0.000 1.099 42 Q CA -0.709 55.135 55.803 0.069 0.000 0.814 42 Q CB 3.011 31.736 28.738 -0.022 0.000 1.379 42 Q HN 0.711 nan 8.270 nan 0.000 0.436 43 Y N -1.558 118.745 120.300 0.005 0.000 2.592 43 Y HA 0.636 5.186 4.550 -0.001 0.000 0.334 43 Y C -1.895 174.046 175.900 0.068 0.000 1.136 43 Y CA -1.096 57.031 58.100 0.046 0.000 1.042 43 Y CB 1.338 39.842 38.460 0.073 0.000 1.325 43 Y HN 0.372 nan 8.280 nan 0.000 0.457 44 K N 1.736 122.222 120.400 0.143 0.000 2.328 44 K HA 0.694 5.014 4.320 -0.001 0.000 0.246 44 K C -0.787 175.943 176.600 0.217 0.000 0.955 44 K CA -0.790 55.528 56.287 0.051 0.000 0.817 44 K CB 2.348 34.870 32.500 0.037 0.000 1.208 44 K HN 0.861 nan 8.250 nan 0.000 0.432 45 T N -1.470 113.131 114.554 0.079 0.000 2.949 45 T HA 0.497 4.846 4.350 -0.001 0.000 0.287 45 T C -0.807 173.871 174.700 -0.036 0.000 1.034 45 T CA -0.874 61.204 62.100 -0.037 0.000 1.018 45 T CB 1.668 70.483 68.868 -0.089 0.000 1.135 45 T HN 0.535 nan 8.240 nan 0.000 0.532 46 Q N 0.393 120.133 119.800 -0.101 0.000 2.352 46 Q HA 0.478 4.818 4.340 -0.001 0.000 0.270 46 Q C -2.161 173.802 176.000 -0.061 0.000 1.006 46 Q CA -0.798 54.985 55.803 -0.034 0.000 0.880 46 Q CB 2.513 31.283 28.738 0.053 0.000 1.392 46 Q HN 0.646 nan 8.270 nan 0.000 0.401 47 V N 4.430 124.325 119.914 -0.031 0.000 2.385 47 V HA 0.385 4.505 4.120 -0.001 0.000 0.269 47 V C 0.466 176.567 176.094 0.011 0.000 1.043 47 V CA -0.105 62.181 62.300 -0.023 0.000 0.906 47 V CB 0.678 32.490 31.823 -0.019 0.000 0.995 47 V HN 0.578 nan 8.190 nan 0.000 0.467 48 V N 2.817 122.754 119.914 0.039 0.000 3.221 48 V HA 0.849 4.969 4.120 -0.001 0.000 0.305 48 V C 0.775 176.927 176.094 0.096 0.000 1.263 48 V CA -0.638 61.707 62.300 0.074 0.000 1.048 48 V CB 1.558 33.452 31.823 0.119 0.000 1.203 48 V HN 0.748 nan 8.190 nan 0.000 0.476 49 A N 0.286 123.173 122.820 0.112 0.000 3.004 49 A HA 0.686 5.005 4.320 -0.001 0.000 0.252 49 A C 0.862 178.613 177.584 0.278 0.000 1.802 49 A CA 0.794 52.907 52.037 0.126 0.000 1.424 49 A CB -1.851 17.191 19.000 0.069 0.000 1.005 49 A HN 2.451 nan 8.150 nan 0.000 0.631 50 G N -1.066 107.864 108.800 0.216 0.000 2.369 50 G HA2 0.354 4.314 3.960 -0.001 0.000 0.295 50 G HA3 0.354 4.314 3.960 -0.001 0.000 0.295 50 G C -0.763 174.086 174.900 -0.084 0.000 1.298 50 G CA -0.339 44.799 45.100 0.063 0.000 0.940 50 G HN 0.486 nan 8.290 nan 0.000 0.536 51 T N 1.785 116.112 114.554 -0.377 0.000 2.807 51 T HA 0.575 4.925 4.350 -0.001 0.000 0.279 51 T C -0.181 174.245 174.700 -0.457 0.000 0.993 51 T CA -0.744 61.136 62.100 -0.367 0.000 0.970 51 T CB 1.172 69.751 68.868 -0.482 0.000 0.950 51 T HN 0.499 nan 8.240 nan 0.000 0.441 52 N N 2.017 120.557 118.700 -0.267 0.000 2.499 52 N HA 0.279 5.018 4.740 -0.001 0.000 0.281 52 N C -1.168 174.063 175.510 -0.466 0.000 1.098 52 N CA -0.192 52.693 53.050 -0.274 0.000 0.979 52 N CB 0.717 39.077 38.487 -0.212 0.000 1.121 52 N HN 0.524 nan 8.380 nan 0.000 0.466 53 Y N 1.250 121.388 120.300 -0.270 0.000 2.331 53 Y HA 0.244 4.794 4.550 0.000 0.000 0.338 53 Y C -0.284 175.413 175.900 -0.339 0.000 0.976 53 Y CA -0.570 57.420 58.100 -0.183 0.000 1.137 53 Y CB 0.764 39.145 38.460 -0.132 0.000 1.172 53 Y HN 0.423 nan 8.280 nan 0.000 0.478 54 Y N 4.487 124.871 120.300 0.141 0.000 2.880 54 Y HA 0.291 4.841 4.550 -0.001 0.000 0.329 54 Y C -0.272 175.680 175.900 0.087 0.000 1.156 54 Y CA -0.703 57.428 58.100 0.051 0.000 1.348 54 Y CB 0.023 38.460 38.460 -0.038 0.000 1.280 54 Y HN 0.338 nan 8.280 nan 0.000 0.516 55 I N 2.281 122.963 120.570 0.188 0.000 2.440 55 I HA 0.179 4.349 4.170 -0.001 0.000 0.294 55 I C 0.081 176.243 176.117 0.074 0.000 0.995 55 I CA -1.078 60.304 61.300 0.136 0.000 1.306 55 I CB 1.511 39.549 38.000 0.062 0.000 1.407 55 I HN 0.345 nan 8.210 nan 0.000 0.501 56 K N 6.183 126.613 120.400 0.050 0.000 2.299 56 K HA 0.454 4.774 4.320 -0.001 0.000 0.268 56 K C -0.752 175.957 176.600 0.181 0.000 1.075 56 K CA -0.483 55.855 56.287 0.084 0.000 0.936 56 K CB 0.486 32.986 32.500 0.000 0.000 1.228 56 K HN 0.527 nan 8.250 nan 0.000 0.454 57 V N 1.243 121.292 119.914 0.223 0.000 2.713 57 V HA 0.634 4.754 4.120 -0.001 0.000 0.307 57 V C -0.215 176.033 176.094 0.256 0.000 1.052 57 V CA -1.025 61.385 62.300 0.184 0.000 0.967 57 V CB 1.547 33.395 31.823 0.042 0.000 1.019 57 V HN 0.660 nan 8.190 nan 0.000 0.459 58 R N 1.712 122.292 120.500 0.132 0.000 2.312 58 R HA 0.757 5.096 4.340 -0.001 0.000 0.311 58 R C 0.284 176.491 176.300 -0.154 0.000 1.004 58 R CA 0.494 56.499 56.100 -0.157 0.000 0.902 58 R CB 1.500 31.617 30.300 -0.305 0.000 1.073 58 R HN 1.068 nan 8.270 nan 0.000 0.457 59 A N 3.301 126.014 122.820 -0.178 0.000 3.513 59 A HA 0.403 4.723 4.320 -0.001 0.000 0.195 59 A C 1.271 178.823 177.584 -0.054 0.000 2.063 59 A CA 0.689 52.661 52.037 -0.107 0.000 1.375 59 A CB -0.952 18.010 19.000 -0.063 0.000 1.204 59 A HN 0.696 nan 8.150 nan 0.000 0.385 60 G N -0.849 107.935 108.800 -0.026 0.000 2.664 60 G HA2 0.290 4.250 3.960 -0.001 0.000 0.216 60 G HA3 0.290 4.250 3.960 -0.001 0.000 0.216 60 G C 0.332 175.199 174.900 -0.055 0.000 1.243 60 G CA 0.987 46.077 45.100 -0.016 0.000 0.859 60 G HN 0.502 nan 8.290 nan 0.000 0.574 61 D N 0.317 120.682 120.400 -0.058 0.000 2.197 61 D HA 0.144 4.784 4.640 -0.001 0.000 0.290 61 D C 0.263 176.501 176.300 -0.103 0.000 1.145 61 D CA -0.188 53.776 54.000 -0.060 0.000 1.061 61 D CB 0.069 40.847 40.800 -0.037 0.000 1.151 61 D HN 0.009 nan 8.370 nan 0.000 0.504 62 N N 0.729 119.382 118.700 -0.079 0.000 3.194 62 N HA 0.255 4.995 4.740 -0.001 0.000 0.271 62 N C -1.142 174.330 175.510 -0.063 0.000 1.308 62 N CA -0.077 52.917 53.050 -0.094 0.000 1.042 62 N CB 0.326 38.795 38.487 -0.029 0.000 1.310 62 N HN 0.099 nan 8.380 nan 0.000 0.502 63 K N 0.732 121.053 120.400 -0.131 0.000 2.543 63 K HA 0.342 4.661 4.320 -0.001 0.000 0.255 63 K C -1.334 175.202 176.600 -0.107 0.000 0.934 63 K CA -0.434 55.834 56.287 -0.032 0.000 0.810 63 K CB 1.542 34.037 32.500 -0.008 0.000 1.315 63 K HN 0.040 nan 8.250 nan 0.000 0.433 64 Y N 1.755 122.066 120.300 0.017 0.000 2.418 64 Y HA 0.584 5.134 4.550 -0.000 0.000 0.327 64 Y C 0.294 176.214 175.900 0.033 0.000 1.309 64 Y CA -0.701 57.423 58.100 0.040 0.000 1.423 64 Y CB 1.378 39.890 38.460 0.085 0.000 1.423 64 Y HN 0.392 nan 8.280 nan 0.000 0.532 65 M N 0.208 119.971 119.600 0.271 0.000 2.446 65 M HA 0.405 4.885 4.480 -0.001 0.000 0.294 65 M C -2.042 174.498 176.300 0.401 0.000 1.158 65 M CA -0.556 54.862 55.300 0.197 0.000 0.899 65 M CB 1.497 34.136 32.600 0.066 0.000 1.687 65 M HN 0.658 nan 8.290 nan 0.000 0.455 66 H N 3.741 122.906 119.070 0.159 0.000 2.472 66 H HA 0.759 5.315 4.556 -0.001 0.000 0.338 66 H C -1.340 174.202 175.328 0.356 0.000 1.133 66 H CA -0.356 55.846 56.048 0.257 0.000 1.216 66 H CB 1.386 31.308 29.762 0.267 0.000 1.497 66 H HN 0.586 nan 8.280 nan 0.000 0.500 67 L N 2.154 123.668 121.223 0.485 0.000 2.476 67 L HA 0.334 4.674 4.340 -0.001 0.000 0.269 67 L C -0.236 176.789 176.870 0.258 0.000 0.965 67 L CA -0.675 54.407 54.840 0.404 0.000 0.845 67 L CB 1.993 44.183 42.059 0.219 0.000 1.259 67 L HN 0.342 nan 8.230 nan 0.000 0.403 68 K N 3.418 123.930 120.400 0.187 0.000 2.267 68 K HA 0.578 4.898 4.320 -0.001 0.000 0.282 68 K C -1.341 175.193 176.600 -0.110 0.000 1.078 68 K CA -0.371 55.737 56.287 -0.299 0.000 0.903 68 K CB 1.235 33.421 32.500 -0.523 0.000 1.111 68 K HN 0.410 nan 8.250 nan 0.000 0.475 69 V N 6.260 126.111 119.914 -0.105 0.000 2.409 69 V HA 0.265 4.385 4.120 -0.001 0.000 0.291 69 V C -0.435 175.688 176.094 0.049 0.000 1.020 69 V CA -0.970 61.340 62.300 0.018 0.000 0.848 69 V CB 0.947 32.789 31.823 0.032 0.000 0.990 69 V HN 0.656 nan 8.190 nan 0.000 0.430 70 F N 5.579 125.500 119.950 -0.049 0.000 2.443 70 F HA 0.465 4.991 4.527 -0.001 0.000 0.353 70 F C 0.303 176.118 175.800 0.026 0.000 1.101 70 F CA 0.098 58.075 58.000 -0.039 0.000 1.226 70 F CB 0.566 39.539 39.000 -0.045 0.000 1.140 70 F HN 0.325 nan 8.300 nan 0.000 0.557 71 K N 5.141 124.995 120.400 -0.910 0.000 2.463 71 K HA 0.224 4.544 4.320 -0.001 0.000 0.255 71 K C -0.336 175.734 176.600 -0.884 0.000 0.942 71 K CA -0.384 55.573 56.287 -0.549 0.000 0.814 71 K CB 1.805 34.245 32.500 -0.099 0.000 1.122 71 K HN 0.825 nan 8.250 nan 0.000 0.425 72 S N 2.689 118.120 115.700 -0.447 0.000 2.611 72 S HA 0.175 4.644 4.470 -0.001 0.000 0.252 72 S C -0.132 174.372 174.600 -0.160 0.000 1.369 72 S CA -0.307 57.768 58.200 -0.208 0.000 0.975 72 S CB 0.295 63.490 63.200 -0.008 0.000 0.937 72 S HN 0.445 nan 8.310 nan 0.000 0.584 73 L N 2.591 123.790 121.223 -0.039 0.000 2.325 73 L HA 0.487 4.827 4.340 -0.001 0.000 0.278 73 L C -1.485 175.379 176.870 -0.009 0.000 1.023 73 L CA -1.876 52.950 54.840 -0.024 0.000 0.811 73 L CB 1.089 43.160 42.059 0.021 0.000 1.249 73 L HN 0.423 nan 8.230 nan 0.000 0.431 74 P HA -0.213 nan 4.420 nan 0.000 0.219 74 P C 1.339 178.640 177.300 0.003 0.000 1.158 74 P CA 1.899 64.996 63.100 -0.006 0.000 0.895 74 P CB 0.084 31.781 31.700 -0.005 0.000 0.792 75 G N -0.094 108.711 108.800 0.008 0.000 2.679 75 G HA2 -0.366 3.594 3.960 -0.001 0.000 0.217 75 G HA3 -0.366 3.594 3.960 -0.001 0.000 0.217 75 G C 1.700 176.609 174.900 0.016 0.000 1.267 75 G CA 1.534 46.642 45.100 0.012 0.000 0.799 75 G HN 0.323 nan 8.290 nan 0.000 0.606 76 Q N -0.769 119.047 119.800 0.025 0.000 2.062 76 Q HA -0.111 4.229 4.340 -0.001 0.000 0.209 76 Q C 0.846 176.860 176.000 0.024 0.000 0.996 76 Q CA 1.759 57.582 55.803 0.032 0.000 0.859 76 Q CB 0.012 28.782 28.738 0.054 0.000 0.920 76 Q HN 0.542 nan 8.270 nan 0.000 0.415 77 N N -2.654 116.057 118.700 0.018 0.000 4.616 77 N HA -0.060 4.679 4.740 -0.001 0.000 0.221 77 N C -2.320 173.190 175.510 0.000 0.000 1.188 77 N CA -0.246 52.809 53.050 0.010 0.000 0.689 77 N CB 0.078 38.573 38.487 0.014 0.000 1.625 77 N HN 0.004 nan 8.380 nan 0.000 0.414 78 E N 1.386 121.582 120.200 -0.007 0.000 1.963 78 E HA 0.268 4.617 4.350 -0.001 0.000 0.274 78 E C -0.490 176.103 176.600 -0.012 0.000 1.061 78 E CA -0.065 56.324 56.400 -0.019 0.000 0.847 78 E CB 0.255 29.941 29.700 -0.024 0.000 1.083 78 E HN 0.351 nan 8.360 nan 0.000 0.402 79 D N 1.030 121.424 120.400 -0.010 0.000 2.415 79 D HA 0.557 5.197 4.640 -0.001 0.000 0.265 79 D C -0.064 176.233 176.300 -0.005 0.000 1.206 79 D CA -0.488 53.519 54.000 0.012 0.000 1.113 79 D CB 0.782 41.617 40.800 0.059 0.000 1.192 79 D HN 0.016 nan 8.370 nan 0.000 0.586 80 L N -0.396 120.843 121.223 0.027 0.000 4.992 80 L HA 0.197 4.537 4.340 -0.001 0.000 0.225 80 L C -1.484 175.429 176.870 0.070 0.000 1.061 80 L CA -0.221 54.633 54.840 0.024 0.000 0.878 80 L CB -0.111 41.943 42.059 -0.008 0.000 1.436 80 L HN 0.237 nan 8.230 nan 0.000 0.295 81 V N 3.443 123.411 119.914 0.090 0.000 2.915 81 V HA 0.453 4.573 4.120 -0.001 0.000 0.273 81 V C -1.396 174.759 176.094 0.101 0.000 1.538 81 V CA -0.609 61.749 62.300 0.096 0.000 0.946 81 V CB 1.954 33.843 31.823 0.109 0.000 1.183 81 V HN 0.759 nan 8.190 nan 0.000 0.446 82 L N 5.804 127.085 121.223 0.097 0.000 2.534 82 L HA 0.397 4.737 4.340 -0.001 0.000 0.271 82 L C 1.537 178.474 176.870 0.111 0.000 1.178 82 L CA 1.911 56.822 54.840 0.119 0.000 0.907 82 L CB 1.347 43.497 42.059 0.153 0.000 1.164 82 L HN 1.025 nan 8.230 nan 0.000 0.482 83 T N 0.585 115.200 114.554 0.102 0.000 2.985 83 T HA 0.481 4.831 4.350 -0.001 0.000 0.254 83 T C 0.480 175.237 174.700 0.095 0.000 1.021 83 T CA 0.281 62.426 62.100 0.075 0.000 0.957 83 T CB 0.085 68.976 68.868 0.038 0.000 1.047 83 T HN 0.821 nan 8.240 nan 0.000 0.511 84 G N 0.888 109.783 108.800 0.158 0.000 2.174 84 G HA2 0.445 4.405 3.960 -0.001 0.000 0.312 84 G HA3 0.445 4.405 3.960 -0.001 0.000 0.312 84 G C -1.047 174.080 174.900 0.378 0.000 1.663 84 G CA -0.656 44.572 45.100 0.214 0.000 0.920 84 G HN 0.443 nan 8.290 nan 0.000 0.664 85 Y N 0.096 120.550 120.300 0.257 0.000 2.612 85 Y HA 0.871 5.421 4.550 -0.000 0.000 0.334 85 Y C 0.534 176.448 175.900 0.022 0.000 1.227 85 Y CA -1.761 56.457 58.100 0.198 0.000 1.356 85 Y CB 1.380 39.913 38.460 0.122 0.000 1.534 85 Y HN 0.511 nan 8.280 nan 0.000 0.576 86 Q N 0.759 120.782 119.800 0.370 0.000 3.796 86 Q HA 0.355 4.695 4.340 -0.001 0.000 0.203 86 Q C -2.009 174.077 176.000 0.143 0.000 0.746 86 Q CA -0.123 55.712 55.803 0.054 0.000 0.887 86 Q CB 0.569 29.117 28.738 -0.318 0.000 1.565 86 Q HN 0.678 nan 8.270 nan 0.000 0.394 87 V N 1.276 121.360 119.914 0.283 0.000 3.139 87 V HA 0.023 4.143 4.120 -0.001 0.000 0.307 87 V C 0.348 176.472 176.094 0.050 0.000 1.095 87 V CA 0.937 63.293 62.300 0.093 0.000 1.160 87 V CB 0.691 32.503 31.823 -0.019 0.000 1.003 87 V HN 0.808 nan 8.190 nan 0.000 0.489 88 D N 1.071 121.483 120.400 0.020 0.000 2.848 88 D HA -0.116 4.524 4.640 -0.001 0.000 0.245 88 D C -0.289 176.000 176.300 -0.019 0.000 1.122 88 D CA 0.758 54.761 54.000 0.005 0.000 0.769 88 D CB -0.421 40.386 40.800 0.012 0.000 1.025 88 D HN 0.414 nan 8.370 nan 0.000 0.423 89 K N 0.287 120.669 120.400 -0.031 0.000 2.313 89 K HA 0.578 4.897 4.320 -0.001 0.000 0.235 89 K C 0.248 176.836 176.600 -0.019 0.000 1.035 89 K CA -0.953 55.285 56.287 -0.081 0.000 0.868 89 K CB 1.029 33.385 32.500 -0.240 0.000 1.232 89 K HN 0.097 nan 8.250 nan 0.000 0.459 90 N N 0.830 119.511 118.700 -0.030 0.000 2.463 90 N HA 0.057 4.797 4.740 -0.001 0.000 0.270 90 N C 0.812 176.397 175.510 0.124 0.000 1.205 90 N CA 0.089 53.160 53.050 0.035 0.000 0.974 90 N CB 0.942 39.436 38.487 0.011 0.000 1.197 90 N HN 0.488 nan 8.380 nan 0.000 0.504 91 K N 0.164 120.664 120.400 0.168 0.000 2.032 91 K HA -0.144 4.176 4.320 -0.001 0.000 0.209 91 K C -0.565 176.087 176.600 0.086 0.000 1.048 91 K CA 1.540 57.996 56.287 0.282 0.000 0.927 91 K CB 0.034 32.666 32.500 0.219 0.000 0.712 91 K HN 0.519 nan 8.250 nan 0.000 0.441 92 D N 1.358 121.785 120.400 0.046 0.000 2.441 92 D HA 0.222 4.861 4.640 -0.001 0.000 0.287 92 D C -1.581 174.729 176.300 0.015 0.000 1.198 92 D CA -0.380 53.622 54.000 0.004 0.000 0.894 92 D CB 0.694 41.496 40.800 0.004 0.000 1.070 92 D HN 0.095 nan 8.370 nan 0.000 0.499 93 D N 0.798 121.218 120.400 0.033 0.000 2.198 93 D HA 0.200 4.839 4.640 -0.001 0.000 0.247 93 D C 0.428 176.787 176.300 0.098 0.000 1.010 93 D CA -0.456 53.578 54.000 0.056 0.000 0.880 93 D CB 1.476 42.294 40.800 0.031 0.000 1.209 93 D HN 0.224 nan 8.370 nan 0.000 0.451 94 E N 0.675 120.922 120.200 0.078 0.000 2.383 94 E HA 0.169 4.518 4.350 -0.001 0.000 0.264 94 E C -0.012 176.670 176.600 0.137 0.000 1.050 94 E CA -0.338 56.101 56.400 0.066 0.000 0.896 94 E CB 1.042 30.759 29.700 0.028 0.000 0.982 94 E HN 0.244 nan 8.360 nan 0.000 0.424 95 L N 2.496 123.759 121.223 0.065 0.000 2.410 95 L HA 0.102 4.442 4.340 -0.001 0.000 0.273 95 L C 0.524 177.393 176.870 -0.002 0.000 1.144 95 L CA 0.261 55.115 54.840 0.022 0.000 0.863 95 L CB 0.326 42.336 42.059 -0.081 0.000 1.140 95 L HN 0.628 nan 8.230 nan 0.000 0.463 96 T N -0.118 114.457 114.554 0.035 0.000 2.876 96 T HA 0.546 4.895 4.350 -0.001 0.000 0.289 96 T C 0.168 174.759 174.700 -0.181 0.000 1.014 96 T CA -0.744 61.334 62.100 -0.036 0.000 0.986 96 T CB 1.685 70.583 68.868 0.050 0.000 1.021 96 T HN 0.649 nan 8.240 nan 0.000 0.458 97 G N 2.569 111.191 108.800 -0.296 0.000 2.254 97 G HA2 0.452 4.411 3.960 -0.001 0.000 0.253 97 G HA3 0.452 4.411 3.960 -0.001 0.000 0.253 97 G C -0.470 174.341 174.900 -0.149 0.000 1.246 97 G CA -0.357 44.462 45.100 -0.467 0.000 0.946 97 G HN 0.896 nan 8.290 nan 0.000 0.474 98 F N 0.000 119.828 119.950 -0.203 0.000 2.286 98 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 98 F CA 0.000 58.030 58.000 0.049 0.000 1.383 98 F CB 0.000 39.048 39.000 0.081 0.000 1.145 98 F HN 0.000 nan 8.300 nan 0.000 0.574