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 3m9k_1_B DATA FIRST_RESID 1 DATA SEQUENCE MVKQIESKTA FQEALDAAGD KLVVVDFSAT WCGPCKMIKP FFHSLSEKYS DATA SEQUENCE NVIFLEVDVD DCQDVASESE VKSMPTFQFF KKGQKVGEFS GANKEKLEAT DATA SEQUENCE INELV 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 0.000 176.265 176.300 -0.058 0.000 1.140 1 M CA 0.000 55.235 55.300 -0.109 0.000 0.988 1 M CB 0.000 32.593 32.600 -0.011 0.000 1.302 2 V N 2.831 122.783 119.914 0.063 0.000 2.604 2 V HA 0.521 4.641 4.120 0.000 0.000 0.305 2 V C -0.446 175.725 176.094 0.128 0.000 1.043 2 V CA -0.808 61.577 62.300 0.141 0.000 0.888 2 V CB 2.046 34.015 31.823 0.242 0.000 0.995 2 V HN 0.796 nan 8.190 nan 0.000 0.429 3 K N 3.156 123.628 120.400 0.121 0.000 2.156 3 K HA 0.389 4.709 4.320 0.000 0.000 0.271 3 K C -0.305 176.340 176.600 0.076 0.000 0.995 3 K CA -0.553 55.781 56.287 0.078 0.000 0.890 3 K CB 0.924 33.456 32.500 0.053 0.000 1.073 3 K HN 0.611 nan 8.250 nan 0.000 0.454 4 Q N 3.930 123.760 119.800 0.049 0.000 2.279 4 Q HA 0.247 4.587 4.340 0.000 0.000 0.256 4 Q C -0.414 175.598 176.000 0.019 0.000 0.937 4 Q CA -0.264 55.554 55.803 0.026 0.000 0.933 4 Q CB 1.188 29.935 28.738 0.015 0.000 1.189 4 Q HN 0.515 nan 8.270 nan 0.000 0.417 5 I N 2.418 122.994 120.570 0.009 0.000 2.406 5 I HA 0.189 4.359 4.170 0.000 0.000 0.290 5 I C 0.839 176.957 176.117 0.002 0.000 0.999 5 I CA -0.161 61.157 61.300 0.031 0.000 1.124 5 I CB 1.695 39.755 38.000 0.100 0.000 1.289 5 I HN 0.682 nan 8.210 nan 0.000 0.441 6 E N 2.589 122.795 120.200 0.010 0.000 2.399 6 E HA 0.051 4.402 4.350 0.000 0.000 0.205 6 E C 0.288 176.889 176.600 0.003 0.000 0.906 6 E CA 0.142 56.541 56.400 -0.002 0.000 0.998 6 E CB 0.814 30.514 29.700 -0.001 0.000 1.002 6 E HN 0.674 nan 8.360 nan 0.000 0.501 7 S N -0.190 115.524 115.700 0.022 0.000 2.568 7 S HA 0.360 4.830 4.470 0.000 0.000 0.302 7 S C 0.512 175.145 174.600 0.053 0.000 1.082 7 S CA -0.862 57.353 58.200 0.025 0.000 1.009 7 S CB 2.464 65.679 63.200 0.025 0.000 1.069 7 S HN -0.092 nan 8.310 nan 0.000 0.500 8 K N 0.863 121.286 120.400 0.039 0.000 2.103 8 K HA -0.099 4.221 4.320 0.000 0.000 0.207 8 K C 1.875 178.535 176.600 0.101 0.000 1.048 8 K CA 1.924 58.254 56.287 0.071 0.000 0.930 8 K CB -0.619 31.903 32.500 0.038 0.000 0.716 8 K HN 0.711 nan 8.250 nan 0.000 0.444 9 T N 0.792 115.381 114.554 0.060 0.000 2.708 9 T HA -0.162 4.188 4.350 0.000 0.000 0.266 9 T C 1.937 176.664 174.700 0.044 0.000 1.037 9 T CA 1.508 63.634 62.100 0.043 0.000 1.146 9 T CB -0.227 68.656 68.868 0.025 0.000 0.865 9 T HN 0.345 nan 8.240 nan 0.000 0.435 10 A N 0.589 123.441 122.820 0.054 0.000 1.930 10 A HA 0.024 4.344 4.320 0.000 0.000 0.217 10 A C 2.002 179.616 177.584 0.051 0.000 1.175 10 A CA 1.111 53.172 52.037 0.041 0.000 0.627 10 A CB -0.905 18.121 19.000 0.043 0.000 0.815 10 A HN 0.466 nan 8.150 nan 0.000 0.443 11 F N 0.465 120.379 119.950 -0.061 0.000 2.102 11 F HA -0.209 4.318 4.527 0.001 0.000 0.298 11 F C 2.474 178.203 175.800 -0.117 0.000 1.105 11 F CA 2.329 60.270 58.000 -0.097 0.000 1.239 11 F CB -0.313 38.633 39.000 -0.090 0.000 0.991 11 F HN 0.293 nan 8.300 nan 0.000 0.474 12 Q N 0.681 120.480 119.800 -0.002 0.000 2.084 12 Q HA -0.231 4.109 4.340 0.000 0.000 0.202 12 Q C 2.104 178.028 176.000 -0.127 0.000 0.978 12 Q CA 2.011 57.760 55.803 -0.091 0.000 0.844 12 Q CB -0.480 28.258 28.738 -0.001 0.000 0.898 12 Q HN 0.477 nan 8.270 nan 0.000 0.426 13 E N -0.230 119.922 120.200 -0.080 0.000 2.110 13 E HA -0.124 4.226 4.350 0.000 0.000 0.193 13 E C 1.648 178.179 176.600 -0.115 0.000 0.988 13 E CA 1.611 57.966 56.400 -0.075 0.000 0.804 13 E CB -0.620 29.055 29.700 -0.041 0.000 0.745 13 E HN 0.366 nan 8.360 nan 0.000 0.458 14 A N 0.676 123.396 122.820 -0.166 0.000 1.902 14 A HA -0.094 4.226 4.320 0.000 0.000 0.217 14 A C 2.390 179.825 177.584 -0.247 0.000 1.181 14 A CA 1.469 53.387 52.037 -0.197 0.000 0.623 14 A CB -0.745 18.111 19.000 -0.239 0.000 0.818 14 A HN 0.353 nan 8.150 nan 0.000 0.443 15 L N -0.514 120.490 121.223 -0.365 0.000 2.046 15 L HA -0.184 4.156 4.340 0.000 0.000 0.208 15 L C 2.048 178.815 176.870 -0.172 0.000 1.077 15 L CA 1.436 56.077 54.840 -0.332 0.000 0.747 15 L CB -0.695 41.099 42.059 -0.442 0.000 0.896 15 L HN 0.307 nan 8.230 nan 0.000 0.432 16 D N 0.312 120.629 120.400 -0.138 0.000 2.117 16 D HA -0.130 4.511 4.640 0.000 0.000 0.198 16 D C 2.173 178.435 176.300 -0.063 0.000 0.982 16 D CA 1.500 55.452 54.000 -0.079 0.000 0.828 16 D CB -0.000 40.763 40.800 -0.061 0.000 0.967 16 D HN 0.296 nan 8.370 nan 0.000 0.464 17 A N 0.653 123.431 122.820 -0.071 0.000 2.119 17 A HA 0.188 4.509 4.320 0.000 0.000 0.216 17 A C 2.185 179.742 177.584 -0.045 0.000 1.152 17 A CA 1.237 53.244 52.037 -0.050 0.000 0.708 17 A CB -0.333 18.639 19.000 -0.048 0.000 0.805 17 A HN 0.186 nan 8.150 nan 0.000 0.460 18 A N -0.919 121.865 122.820 -0.060 0.000 2.070 18 A HA 0.329 4.649 4.320 0.000 0.000 0.220 18 A C 2.073 179.643 177.584 -0.024 0.000 1.159 18 A CA 1.697 53.707 52.037 -0.045 0.000 0.656 18 A CB -1.134 17.830 19.000 -0.061 0.000 0.800 18 A HN 1.894 nan 8.150 nan 0.000 0.453 19 G N -0.360 108.426 108.800 -0.022 0.000 2.596 19 G HA2 -0.354 3.607 3.960 0.000 0.000 0.304 19 G HA3 -0.354 3.607 3.960 0.000 0.000 0.304 19 G C 0.378 175.277 174.900 -0.002 0.000 1.189 19 G CA 0.482 45.576 45.100 -0.010 0.000 0.986 19 G HN 0.382 nan 8.290 nan 0.000 0.548 20 D N 1.871 122.274 120.400 0.004 0.000 2.349 20 D HA 0.130 4.771 4.640 0.000 0.000 0.214 20 D C 0.996 177.305 176.300 0.015 0.000 1.063 20 D CA 0.364 54.371 54.000 0.012 0.000 0.847 20 D CB 0.220 41.027 40.800 0.012 0.000 0.933 20 D HN 0.428 nan 8.370 nan 0.000 0.513 21 K N 0.929 121.335 120.400 0.010 0.000 2.295 21 K HA 0.150 4.471 4.320 0.000 0.000 0.270 21 K C 0.155 176.763 176.600 0.013 0.000 1.011 21 K CA -0.762 55.532 56.287 0.012 0.000 0.953 21 K CB 1.294 33.798 32.500 0.006 0.000 0.956 21 K HN -0.077 nan 8.250 nan 0.000 0.477 22 L N 2.795 124.025 121.223 0.012 0.000 2.485 22 L HA 0.024 4.365 4.340 0.000 0.000 0.275 22 L C -0.881 175.971 176.870 -0.029 0.000 1.207 22 L CA 0.363 55.212 54.840 0.016 0.000 0.855 22 L CB 0.727 42.791 42.059 0.008 0.000 1.114 22 L HN 0.277 nan 8.230 nan 0.000 0.485 23 V N 6.036 125.959 119.914 0.015 0.000 2.448 23 V HA 0.503 4.623 4.120 0.000 0.000 0.295 23 V C -0.477 175.596 176.094 -0.035 0.000 1.025 23 V CA -0.662 61.615 62.300 -0.040 0.000 0.859 23 V CB 1.645 33.461 31.823 -0.012 0.000 0.988 23 V HN 0.606 nan 8.190 nan 0.000 0.431 24 V N 6.596 126.364 119.914 -0.243 0.000 2.540 24 V HA 0.695 4.815 4.120 0.000 0.000 0.302 24 V C -0.754 175.305 176.094 -0.057 0.000 1.035 24 V CA -0.246 61.856 62.300 -0.331 0.000 0.873 24 V CB 2.152 33.646 31.823 -0.548 0.000 0.992 24 V HN 0.644 nan 8.190 nan 0.000 0.428 25 V N 5.645 125.543 119.914 -0.027 0.000 2.448 25 V HA 0.482 4.602 4.120 0.000 0.000 0.295 25 V C -0.572 175.419 176.094 -0.172 0.000 1.025 25 V CA -0.638 61.649 62.300 -0.022 0.000 0.859 25 V CB 1.760 33.591 31.823 0.014 0.000 0.988 25 V HN 0.920 nan 8.190 nan 0.000 0.431 26 D N 4.018 124.188 120.400 -0.384 0.000 2.396 26 D HA 0.335 4.976 4.640 0.000 0.000 0.225 26 D C -0.854 175.041 176.300 -0.675 0.000 1.121 26 D CA -0.342 53.227 54.000 -0.717 0.000 0.853 26 D CB 0.618 40.712 40.800 -1.177 0.000 1.043 26 D HN 0.276 nan 8.370 nan 0.000 0.500 27 F N 2.412 122.061 119.950 -0.502 0.000 2.390 27 F HA 0.309 4.837 4.527 0.000 0.000 0.361 27 F C 1.002 176.538 175.800 -0.440 0.000 1.124 27 F CA -0.152 57.625 58.000 -0.373 0.000 1.149 27 F CB 1.105 39.928 39.000 -0.295 0.000 1.160 27 F HN 0.094 nan 8.300 nan 0.000 0.501 28 S N 1.478 117.023 115.700 -0.258 0.000 2.810 28 S HA 0.947 5.418 4.470 0.000 0.000 0.315 28 S C -0.875 173.514 174.600 -0.350 0.000 1.138 28 S CA -0.817 57.185 58.200 -0.329 0.000 0.889 28 S CB 2.005 65.010 63.200 -0.325 0.000 1.236 28 S HN 0.643 nan 8.310 nan 0.000 0.548 29 A N 0.394 122.898 122.820 -0.526 0.000 2.549 29 A HA 0.617 4.938 4.320 0.000 0.000 0.297 29 A C 0.650 177.864 177.584 -0.616 0.000 1.061 29 A CA -0.210 51.412 52.037 -0.691 0.000 0.690 29 A CB 0.699 18.886 19.000 -1.356 0.000 1.287 29 A HN 0.846 nan 8.150 nan 0.000 0.402 30 T N -1.532 112.793 114.554 -0.381 0.000 3.035 30 T HA -0.101 4.249 4.350 0.000 0.000 0.268 30 T C 1.199 175.842 174.700 -0.095 0.000 1.109 30 T CA 1.578 63.568 62.100 -0.183 0.000 1.119 30 T CB -0.427 68.407 68.868 -0.056 0.000 0.900 30 T HN 0.935 nan 8.240 nan 0.000 0.503 31 W N 0.550 121.842 121.300 -0.012 0.000 3.180 31 W HA 0.407 5.067 4.660 0.000 0.000 0.254 31 W C 0.409 176.923 176.519 -0.008 0.000 1.318 31 W CA -1.093 56.247 57.345 -0.009 0.000 1.608 31 W CB -1.063 28.391 29.460 -0.010 0.000 1.124 31 W HN 0.258 nan 8.180 nan 0.000 0.694 32 C N 3.335 122.497 119.300 -0.230 0.000 2.265 32 C HA 0.629 5.089 4.460 0.000 0.000 0.332 32 C C 2.007 176.958 174.990 -0.065 0.000 1.248 32 C CA 0.394 59.308 59.018 -0.173 0.000 1.727 32 C CB 0.254 27.631 27.740 -0.606 0.000 2.348 32 C HN 0.444 nan 8.230 nan 0.000 0.519 33 G N 6.167 114.989 108.800 0.038 0.000 2.434 33 G HA2 -0.039 3.921 3.960 0.000 0.000 0.214 33 G HA3 -0.039 3.921 3.960 0.000 0.000 0.214 33 G C -0.755 174.154 174.900 0.016 0.000 1.202 33 G CA 0.882 46.002 45.100 0.033 0.000 0.788 33 G HN 0.623 nan 8.290 nan 0.000 0.539 34 P HA -0.029 nan 4.420 nan 0.000 0.218 34 P C 1.851 179.162 177.300 0.018 0.000 1.148 34 P CA 0.869 63.989 63.100 0.035 0.000 0.822 34 P CB -0.116 31.615 31.700 0.052 0.000 0.784 35 C N -0.286 118.985 119.300 -0.048 0.000 2.413 35 C HA -0.141 4.319 4.460 0.000 0.000 0.276 35 C C 2.510 177.470 174.990 -0.051 0.000 1.236 35 C CA 0.932 59.891 59.018 -0.097 0.000 1.735 35 C CB -1.362 26.243 27.740 -0.225 0.000 2.031 35 C HN 0.295 nan 8.230 nan 0.000 0.474 36 K N 0.092 120.464 120.400 -0.046 0.000 2.057 36 K HA -0.178 4.142 4.320 0.000 0.000 0.207 36 K C 2.252 178.870 176.600 0.031 0.000 1.049 36 K CA 1.274 57.552 56.287 -0.015 0.000 0.931 36 K CB -0.393 32.098 32.500 -0.015 0.000 0.714 36 K HN 0.442 nan 8.250 nan 0.000 0.440 37 M N 1.173 120.798 119.600 0.042 0.000 2.108 37 M HA -0.170 4.310 4.480 0.000 0.000 0.261 37 M C 1.923 178.290 176.300 0.111 0.000 1.066 37 M CA 1.657 56.997 55.300 0.066 0.000 1.107 37 M CB -0.277 32.357 32.600 0.056 0.000 1.356 37 M HN 0.182 nan 8.290 nan 0.000 0.406 38 I N -0.017 120.639 120.570 0.144 0.000 3.251 38 I HA -0.195 3.975 4.170 0.000 0.000 0.277 38 I C 2.161 178.464 176.117 0.311 0.000 1.268 38 I CA 0.428 61.879 61.300 0.251 0.000 1.449 38 I CB -0.247 37.941 38.000 0.313 0.000 1.083 38 I HN 0.330 nan 8.210 nan 0.000 0.464 39 K N 1.638 122.161 120.400 0.204 0.000 2.074 39 K HA -0.166 4.154 4.320 0.000 0.000 0.209 39 K C -0.816 175.949 176.600 0.275 0.000 1.048 39 K CA 1.836 58.249 56.287 0.210 0.000 0.926 39 K CB -0.823 31.735 32.500 0.097 0.000 0.713 39 K HN 0.233 nan 8.250 nan 0.000 0.444 40 P HA -0.130 nan 4.420 nan 0.000 0.217 40 P C 1.007 178.479 177.300 0.286 0.000 1.150 40 P CA 0.924 64.154 63.100 0.216 0.000 0.832 40 P CB -0.083 31.711 31.700 0.156 0.000 0.787 41 F N -0.710 119.347 119.950 0.179 0.000 2.186 41 F HA -0.128 4.399 4.527 0.001 0.000 0.299 41 F C 2.079 177.999 175.800 0.200 0.000 1.090 41 F CA 1.042 59.141 58.000 0.164 0.000 1.307 41 F CB -0.912 38.183 39.000 0.158 0.000 1.019 41 F HN -0.222 nan 8.300 nan 0.000 0.489 42 F N 0.352 120.365 119.950 0.105 0.000 2.126 42 F HA -0.218 4.309 4.527 0.000 0.000 0.299 42 F C 2.681 178.416 175.800 -0.109 0.000 1.096 42 F CA 2.324 60.350 58.000 0.043 0.000 1.255 42 F CB -0.873 38.268 39.000 0.235 0.000 0.997 42 F HN 0.177 nan 8.300 nan 0.000 0.479 43 H N -0.758 118.306 119.070 -0.010 0.000 2.326 43 H HA -0.097 4.459 4.556 0.000 0.000 0.301 43 H C 2.310 177.465 175.328 -0.289 0.000 1.081 43 H CA 2.096 58.046 56.048 -0.163 0.000 1.334 43 H CB -0.336 29.408 29.762 -0.029 0.000 1.385 43 H HN 0.184 nan 8.280 nan 0.000 0.504 44 S N 0.235 115.816 115.700 -0.199 0.000 2.383 44 S HA -0.135 4.335 4.470 0.000 0.000 0.229 44 S C 2.243 176.572 174.600 -0.451 0.000 1.030 44 S CA 1.309 59.346 58.200 -0.272 0.000 1.002 44 S CB -0.274 62.865 63.200 -0.101 0.000 0.829 44 S HN 0.361 nan 8.310 nan 0.000 0.467 45 L N 1.777 122.638 121.223 -0.604 0.000 2.056 45 L HA -0.114 4.226 4.340 0.000 0.000 0.207 45 L C 2.816 179.173 176.870 -0.854 0.000 1.078 45 L CA 1.423 55.941 54.840 -0.538 0.000 0.749 45 L CB -0.860 40.929 42.059 -0.449 0.000 0.901 45 L HN 0.450 nan 8.230 nan 0.000 0.433 46 S N -0.783 114.031 115.700 -1.478 0.000 2.399 46 S HA -0.167 4.304 4.470 0.000 0.000 0.231 46 S C 1.798 175.951 174.600 -0.745 0.000 1.022 46 S CA 0.916 58.125 58.200 -1.652 0.000 0.983 46 S CB -0.256 62.123 63.200 -1.367 0.000 0.803 46 S HN 0.380 nan 8.310 nan 0.000 0.480 47 E N 1.686 121.500 120.200 -0.644 0.000 2.106 47 E HA -0.055 4.295 4.350 0.000 0.000 0.192 47 E C 2.015 178.435 176.600 -0.301 0.000 0.984 47 E CA 1.062 57.220 56.400 -0.405 0.000 0.806 47 E CB -0.295 29.182 29.700 -0.372 0.000 0.750 47 E HN 0.754 nan 8.360 nan 0.000 0.458 48 K N 0.081 120.279 120.400 -0.336 0.000 1.991 48 K HA -0.098 4.223 4.320 0.000 0.000 0.207 48 K C 0.348 176.714 176.600 -0.391 0.000 1.045 48 K CA 0.784 56.849 56.287 -0.370 0.000 0.937 48 K CB -0.072 32.157 32.500 -0.451 0.000 0.720 48 K HN 0.001 nan 8.250 nan 0.000 0.438 49 Y N 1.931 122.156 120.300 -0.126 0.000 2.636 49 Y HA 0.105 4.655 4.550 0.000 0.000 0.334 49 Y C 1.070 176.988 175.900 0.031 0.000 1.286 49 Y CA -0.434 57.671 58.100 0.008 0.000 1.688 49 Y CB 0.474 39.025 38.460 0.153 0.000 1.662 49 Y HN 0.136 nan 8.280 nan 0.000 0.465 50 S N 0.235 115.962 115.700 0.045 0.000 2.419 50 S HA -0.216 4.254 4.470 0.000 0.000 0.233 50 S C 1.680 176.325 174.600 0.074 0.000 1.016 50 S CA 1.098 59.316 58.200 0.029 0.000 0.974 50 S CB -0.083 63.107 63.200 -0.018 0.000 0.786 50 S HN 0.743 nan 8.310 nan 0.000 0.492 51 N N 1.075 119.835 118.700 0.101 0.000 2.314 51 N HA 0.087 4.827 4.740 0.000 0.000 0.200 51 N C -0.783 174.785 175.510 0.097 0.000 1.135 51 N CA 0.014 53.113 53.050 0.081 0.000 0.835 51 N CB 0.382 38.908 38.487 0.066 0.000 0.989 51 N HN 0.120 nan 8.380 nan 0.000 0.478 52 V N 2.398 122.409 119.914 0.161 0.000 2.513 52 V HA 0.374 4.495 4.120 0.000 0.000 0.299 52 V C 0.061 176.220 176.094 0.108 0.000 1.035 52 V CA -0.814 61.540 62.300 0.091 0.000 0.889 52 V CB 1.994 33.862 31.823 0.075 0.000 0.988 52 V HN 0.048 nan 8.190 nan 0.000 0.440 53 I N 4.698 125.243 120.570 -0.043 0.000 2.342 53 I HA 0.370 4.540 4.170 0.000 0.000 0.291 53 I C -0.475 175.555 176.117 -0.144 0.000 1.010 53 I CA 0.013 61.312 61.300 -0.003 0.000 1.308 53 I CB 0.667 38.645 38.000 -0.038 0.000 1.400 53 I HN 0.390 nan 8.210 nan 0.000 0.488 54 F N 6.818 126.721 119.950 -0.078 0.000 2.427 54 F HA 0.558 5.085 4.527 0.000 0.000 0.346 54 F C 0.169 176.005 175.800 0.061 0.000 1.120 54 F CA -0.541 57.412 58.000 -0.078 0.000 1.033 54 F CB 1.220 40.003 39.000 -0.363 0.000 1.126 54 F HN 0.142 nan 8.300 nan 0.000 0.462 55 L N 2.477 123.866 121.223 0.277 0.000 2.354 55 L HA 0.623 4.963 4.340 0.000 0.000 0.269 55 L C -0.638 176.342 176.870 0.183 0.000 1.005 55 L CA -0.850 54.099 54.840 0.183 0.000 0.819 55 L CB 2.496 44.595 42.059 0.067 0.000 1.311 55 L HN 0.546 nan 8.230 nan 0.000 0.423 56 E N 1.378 121.613 120.200 0.058 0.000 2.248 56 E HA 0.608 4.958 4.350 0.000 0.000 0.267 56 E C -1.920 174.568 176.600 -0.186 0.000 0.877 56 E CA -0.636 55.702 56.400 -0.104 0.000 0.759 56 E CB 2.689 32.376 29.700 -0.021 0.000 1.182 56 E HN 0.333 nan 8.360 nan 0.000 0.418 57 V N 4.111 123.818 119.914 -0.346 0.000 2.443 57 V HA 0.243 4.363 4.120 0.000 0.000 0.293 57 V C -1.018 174.956 176.094 -0.200 0.000 1.021 57 V CA -0.932 61.193 62.300 -0.291 0.000 0.848 57 V CB 1.709 33.253 31.823 -0.465 0.000 0.998 57 V HN 0.681 nan 8.190 nan 0.000 0.424 58 D N 3.726 124.052 120.400 -0.123 0.000 2.428 58 D HA 0.181 4.821 4.640 0.000 0.000 0.221 58 D C 1.191 177.453 176.300 -0.063 0.000 1.123 58 D CA -0.108 53.825 54.000 -0.111 0.000 0.869 58 D CB 2.031 42.774 40.800 -0.094 0.000 1.032 58 D HN 0.445 nan 8.370 nan 0.000 0.506 59 V N 0.480 120.364 119.914 -0.050 0.000 2.759 59 V HA -0.163 3.957 4.120 0.000 0.000 0.256 59 V C 1.322 177.430 176.094 0.023 0.000 1.080 59 V CA 1.320 63.627 62.300 0.010 0.000 1.101 59 V CB -0.345 31.497 31.823 0.033 0.000 0.698 59 V HN 0.359 nan 8.190 nan 0.000 0.477 60 D N -0.902 119.506 120.400 0.013 0.000 2.340 60 D HA 0.016 4.656 4.640 0.000 0.000 0.220 60 D C 0.443 176.764 176.300 0.034 0.000 1.039 60 D CA 0.031 54.069 54.000 0.063 0.000 0.866 60 D CB -0.204 40.672 40.800 0.126 0.000 0.913 60 D HN 0.473 nan 8.370 nan 0.000 0.523 61 D N 0.022 120.425 120.400 0.005 0.000 2.447 61 D HA 0.009 4.649 4.640 0.000 0.000 0.265 61 D C -0.164 176.139 176.300 0.006 0.000 1.250 61 D CA -0.735 53.266 54.000 0.001 0.000 1.046 61 D CB 0.880 41.672 40.800 -0.014 0.000 1.095 61 D HN 0.020 nan 8.370 nan 0.000 0.555 62 C N 1.933 121.235 119.300 0.003 0.000 2.645 62 C HA 0.291 4.751 4.460 0.000 0.000 0.451 62 C C -0.550 174.440 174.990 -0.001 0.000 1.018 62 C CA -0.138 58.882 59.018 0.003 0.000 1.180 62 C CB -2.736 25.006 27.740 0.003 0.000 1.563 62 C HN 0.319 nan 8.230 nan 0.000 0.551 63 Q N 1.731 121.530 119.800 -0.002 0.000 2.423 63 Q HA 0.613 4.953 4.340 0.000 0.000 0.278 63 Q C -0.481 175.514 176.000 -0.008 0.000 1.097 63 Q CA -0.422 55.377 55.803 -0.008 0.000 0.809 63 Q CB 1.336 30.065 28.738 -0.014 0.000 1.391 63 Q HN 0.425 nan 8.270 nan 0.000 0.428 64 D N 0.756 121.147 120.400 -0.015 0.000 2.563 64 D HA 0.121 4.762 4.640 0.000 0.000 0.237 64 D C 0.114 176.391 176.300 -0.040 0.000 1.282 64 D CA -0.251 53.738 54.000 -0.019 0.000 0.816 64 D CB 0.016 40.810 40.800 -0.010 0.000 1.066 64 D HN 0.283 nan 8.370 nan 0.000 0.501 65 V N 0.227 120.103 119.914 -0.064 0.000 2.379 65 V HA 0.243 4.363 4.120 0.000 0.000 0.245 65 V C 1.305 177.326 176.094 -0.121 0.000 1.044 65 V CA 1.355 63.568 62.300 -0.146 0.000 1.036 65 V CB -0.405 31.262 31.823 -0.260 0.000 0.664 65 V HN 0.508 nan 8.190 nan 0.000 0.453 66 A N -0.708 122.078 122.820 -0.056 0.000 2.355 66 A HA 0.665 4.985 4.320 0.000 0.000 0.317 66 A C -0.120 177.423 177.584 -0.068 0.000 1.094 66 A CA -0.301 51.679 52.037 -0.095 0.000 0.764 66 A CB 1.331 20.267 19.000 -0.105 0.000 1.230 66 A HN 0.167 nan 8.150 nan 0.000 0.448 67 S N 1.240 116.892 115.700 -0.080 0.000 2.481 67 S HA 0.113 4.584 4.470 0.000 0.000 0.276 67 S C 0.974 175.547 174.600 -0.045 0.000 1.247 67 S CA -0.228 57.942 58.200 -0.050 0.000 1.053 67 S CB 0.814 63.986 63.200 -0.047 0.000 0.925 67 S HN 0.797 nan 8.310 nan 0.000 0.491 68 E N 2.091 122.283 120.200 -0.013 0.000 2.204 68 E HA -0.147 4.203 4.350 0.000 0.000 0.195 68 E C 2.040 178.641 176.600 0.002 0.000 0.990 68 E CA 1.130 57.538 56.400 0.013 0.000 0.821 68 E CB -0.025 29.702 29.700 0.044 0.000 0.750 68 E HN 0.785 nan 8.360 nan 0.000 0.477 69 S N 0.924 116.617 115.700 -0.012 0.000 2.440 69 S HA -0.177 4.293 4.470 0.000 0.000 0.240 69 S C 1.464 176.049 174.600 -0.024 0.000 1.014 69 S CA 0.982 59.171 58.200 -0.018 0.000 0.980 69 S CB -0.058 63.130 63.200 -0.020 0.000 0.775 69 S HN 0.150 nan 8.310 nan 0.000 0.499 70 E N 0.729 120.906 120.200 -0.039 0.000 2.474 70 E HA 0.278 4.628 4.350 0.000 0.000 0.195 70 E C -0.160 176.411 176.600 -0.049 0.000 1.039 70 E CA -0.055 56.313 56.400 -0.053 0.000 0.881 70 E CB 0.330 29.978 29.700 -0.087 0.000 0.970 70 E HN 0.404 nan 8.360 nan 0.000 0.486 71 V N 2.258 122.160 119.914 -0.019 0.000 2.427 71 V HA 0.081 4.202 4.120 0.000 0.000 0.268 71 V C 1.149 177.269 176.094 0.045 0.000 1.046 71 V CA 0.378 62.689 62.300 0.018 0.000 0.970 71 V CB 1.354 33.234 31.823 0.095 0.000 1.001 71 V HN 0.028 nan 8.190 nan 0.000 0.476 72 K N 2.194 122.617 120.400 0.038 0.000 2.557 72 K HA 0.297 4.617 4.320 0.000 0.000 0.246 72 K C 0.376 177.030 176.600 0.090 0.000 1.206 72 K CA -0.088 56.228 56.287 0.050 0.000 0.820 72 K CB 0.477 32.990 32.500 0.023 0.000 1.588 72 K HN 0.534 nan 8.250 nan 0.000 0.409 73 S N 1.857 117.594 115.700 0.060 0.000 2.525 73 S HA 0.452 4.922 4.470 0.000 0.000 0.278 73 S C -0.143 174.471 174.600 0.023 0.000 1.234 73 S CA -0.316 57.924 58.200 0.067 0.000 1.058 73 S CB 1.014 64.251 63.200 0.062 0.000 0.983 73 S HN 0.180 nan 8.310 nan 0.000 0.495 74 M N 3.328 122.937 119.600 0.015 0.000 2.593 74 M HA 0.453 4.933 4.480 0.000 0.000 0.290 74 M C -2.716 173.526 176.300 -0.096 0.000 1.244 74 M CA -2.344 52.892 55.300 -0.106 0.000 0.857 74 M CB 2.223 34.704 32.600 -0.199 0.000 1.738 74 M HN 0.320 nan 8.290 nan 0.000 0.461 75 P HA 0.150 nan 4.420 nan 0.000 0.272 75 P C -0.763 176.258 177.300 -0.465 0.000 1.230 75 P CA 0.025 62.883 63.100 -0.405 0.000 0.788 75 P CB 0.366 31.695 31.700 -0.618 0.000 0.949 76 T N 2.306 116.563 114.554 -0.494 0.000 2.797 76 T HA 0.505 4.855 4.350 0.000 0.000 0.279 76 T C -0.489 173.870 174.700 -0.568 0.000 0.991 76 T CA -0.015 61.839 62.100 -0.409 0.000 0.979 76 T CB 0.031 68.769 68.868 -0.215 0.000 0.943 76 T HN 0.100 nan 8.240 nan 0.000 0.444 77 F N 2.433 122.189 119.950 -0.322 0.000 2.427 77 F HA 0.457 4.984 4.527 0.000 0.000 0.346 77 F C 0.846 176.499 175.800 -0.245 0.000 1.120 77 F CA -0.852 56.926 58.000 -0.370 0.000 1.033 77 F CB 1.315 39.968 39.000 -0.577 0.000 1.126 77 F HN 0.325 nan 8.300 nan 0.000 0.462 78 Q N 2.668 122.441 119.800 -0.045 0.000 2.348 78 Q HA 0.630 4.971 4.340 0.000 0.000 0.271 78 Q C -1.593 174.204 176.000 -0.339 0.000 1.067 78 Q CA -0.921 54.876 55.803 -0.011 0.000 0.839 78 Q CB 2.755 31.659 28.738 0.277 0.000 1.354 78 Q HN 0.496 nan 8.270 nan 0.000 0.447 79 F N 1.154 121.009 119.950 -0.158 0.000 2.547 79 F HA 0.545 5.072 4.527 0.000 0.000 0.316 79 F C -0.855 174.721 175.800 -0.374 0.000 1.121 79 F CA -0.577 57.359 58.000 -0.107 0.000 0.911 79 F CB 1.218 40.187 39.000 -0.052 0.000 1.179 79 F HN 0.373 nan 8.300 nan 0.000 0.443 80 F N 2.412 122.451 119.950 0.148 0.000 2.565 80 F HA 0.609 5.137 4.527 0.001 0.000 0.313 80 F C -0.407 175.420 175.800 0.044 0.000 1.091 80 F CA -1.022 57.027 58.000 0.081 0.000 0.915 80 F CB 2.146 41.159 39.000 0.020 0.000 1.208 80 F HN 0.118 nan 8.300 nan 0.000 0.453 81 K N 2.289 122.812 120.400 0.206 0.000 2.471 81 K HA 0.311 4.631 4.320 0.000 0.000 0.252 81 K C -0.491 176.174 176.600 0.109 0.000 0.938 81 K CA -0.856 55.503 56.287 0.120 0.000 0.796 81 K CB 2.166 34.709 32.500 0.072 0.000 1.161 81 K HN 0.601 nan 8.250 nan 0.000 0.425 82 K N 0.847 121.289 120.400 0.070 0.000 3.035 82 K HA -0.264 4.056 4.320 0.000 0.000 0.262 82 K C 0.606 177.244 176.600 0.064 0.000 1.024 82 K CA 0.833 57.149 56.287 0.048 0.000 0.748 82 K CB -1.528 30.997 32.500 0.040 0.000 1.247 82 K HN 1.210 nan 8.250 nan 0.000 0.482 83 G N -0.304 108.542 108.800 0.077 0.000 2.189 83 G HA2 -0.321 3.640 3.960 0.000 0.000 0.267 83 G HA3 -0.321 3.640 3.960 0.000 0.000 0.267 83 G C -0.118 174.935 174.900 0.254 0.000 0.975 83 G CA 0.710 45.865 45.100 0.092 0.000 0.644 83 G HN 0.345 nan 8.290 nan 0.000 0.537 84 Q N 0.143 120.103 119.800 0.267 0.000 2.271 84 Q HA 0.473 4.813 4.340 0.000 0.000 0.258 84 Q C 0.118 176.243 176.000 0.209 0.000 0.936 84 Q CA -0.589 55.352 55.803 0.231 0.000 0.909 84 Q CB 1.734 30.541 28.738 0.115 0.000 1.253 84 Q HN 0.457 nan 8.270 nan 0.000 0.440 85 K N 1.462 121.906 120.400 0.074 0.000 2.379 85 K HA 0.133 4.453 4.320 0.000 0.000 0.284 85 K C 0.754 177.264 176.600 -0.150 0.000 1.044 85 K CA -0.020 56.045 56.287 -0.369 0.000 0.974 85 K CB 0.465 32.742 32.500 -0.371 0.000 0.962 85 K HN 0.522 nan 8.250 nan 0.000 0.474 86 V N 0.621 120.452 119.914 -0.138 0.000 3.605 86 V HA 0.471 4.591 4.120 0.000 0.000 0.284 86 V C 0.456 176.531 176.094 -0.032 0.000 1.386 86 V CA 0.382 62.655 62.300 -0.046 0.000 1.053 86 V CB 0.288 32.105 31.823 -0.010 0.000 0.857 86 V HN 0.733 nan 8.190 nan 0.000 0.436 87 G N -0.301 108.505 108.800 0.011 0.000 2.601 87 G HA2 0.615 4.575 3.960 0.000 0.000 0.291 87 G HA3 0.615 4.575 3.960 0.000 0.000 0.291 87 G C -1.912 173.150 174.900 0.270 0.000 1.456 87 G CA -0.214 44.934 45.100 0.079 0.000 0.804 87 G HN 0.352 nan 8.290 nan 0.000 0.499 88 E N -0.853 119.525 120.200 0.297 0.000 2.422 88 E HA 0.571 4.922 4.350 0.000 0.000 0.289 88 E C -1.724 175.108 176.600 0.387 0.000 0.985 88 E CA -0.876 55.717 56.400 0.322 0.000 0.812 88 E CB 1.797 31.577 29.700 0.132 0.000 1.226 88 E HN 0.922 nan 8.360 nan 0.000 0.419 89 F N 0.884 121.014 119.950 0.301 0.000 2.686 89 F HA 0.764 5.292 4.527 0.000 0.000 0.311 89 F C -1.165 174.786 175.800 0.251 0.000 1.128 89 F CA -0.767 57.367 58.000 0.224 0.000 0.946 89 F CB 1.291 40.414 39.000 0.204 0.000 1.336 89 F HN 0.291 nan 8.300 nan 0.000 0.457 90 S N 0.529 116.421 115.700 0.320 0.000 2.568 90 S HA 0.979 5.449 4.470 0.000 0.000 0.302 90 S C -0.374 174.439 174.600 0.356 0.000 1.082 90 S CA -0.374 57.925 58.200 0.165 0.000 1.009 90 S CB 1.200 64.451 63.200 0.084 0.000 1.069 90 S HN 2.527 nan 8.310 nan 0.000 0.500 91 G N -0.190 108.764 108.800 0.256 0.000 2.697 91 G HA2 0.473 4.434 3.960 0.000 0.000 0.684 91 G HA3 0.473 4.434 3.960 0.000 0.000 0.684 91 G C -0.224 174.920 174.900 0.407 0.000 1.274 91 G CA -0.526 44.752 45.100 0.295 0.000 0.806 91 G HN 1.728 nan 8.290 nan 0.000 0.644 92 A N 1.360 124.351 122.820 0.285 0.000 3.091 92 A HA 0.532 4.852 4.320 0.000 0.000 0.264 92 A C 0.634 178.367 177.584 0.248 0.000 1.673 92 A CA -0.021 52.198 52.037 0.303 0.000 1.362 92 A CB -0.308 18.802 19.000 0.183 0.000 1.137 92 A HN 0.921 nan 8.150 nan 0.000 0.617 93 N N 1.150 120.042 118.700 0.321 0.000 2.546 93 N HA 0.178 4.918 4.740 0.000 0.000 0.238 93 N C 0.712 176.305 175.510 0.139 0.000 0.984 93 N CA -0.226 52.931 53.050 0.179 0.000 0.935 93 N CB 0.752 39.331 38.487 0.154 0.000 1.122 93 N HN 0.456 nan 8.380 nan 0.000 0.510 94 K N 1.956 122.358 120.400 0.003 0.000 2.026 94 K HA -0.176 4.144 4.320 0.000 0.000 0.208 94 K C 1.253 177.855 176.600 0.004 0.000 1.048 94 K CA 1.243 57.443 56.287 -0.147 0.000 0.929 94 K CB 0.202 32.278 32.500 -0.706 0.000 0.713 94 K HN 0.591 nan 8.250 nan 0.000 0.439 95 E N 1.447 121.623 120.200 -0.040 0.000 2.058 95 E HA -0.243 4.108 4.350 0.000 0.000 0.194 95 E C 2.064 178.667 176.600 0.005 0.000 0.997 95 E CA 1.481 57.884 56.400 0.004 0.000 0.801 95 E CB 0.112 29.796 29.700 -0.026 0.000 0.746 95 E HN 0.135 nan 8.360 nan 0.000 0.450 96 K N 0.045 120.414 120.400 -0.052 0.000 2.057 96 K HA -0.178 4.142 4.320 0.000 0.000 0.207 96 K C 2.238 178.757 176.600 -0.135 0.000 1.049 96 K CA 1.110 57.277 56.287 -0.199 0.000 0.931 96 K CB -0.167 32.090 32.500 -0.405 0.000 0.714 96 K HN 0.138 nan 8.250 nan 0.000 0.440 97 L N 1.883 123.178 121.223 0.120 0.000 1.994 97 L HA -0.173 4.168 4.340 0.000 0.000 0.208 97 L C 2.136 179.122 176.870 0.194 0.000 1.071 97 L CA 1.997 57.006 54.840 0.283 0.000 0.745 97 L CB -0.650 41.530 42.059 0.203 0.000 0.892 97 L HN 0.283 nan 8.230 nan 0.000 0.431 98 E N -0.861 119.469 120.200 0.216 0.000 2.110 98 E HA -0.205 4.145 4.350 0.000 0.000 0.193 98 E C 2.086 178.702 176.600 0.027 0.000 0.988 98 E CA 1.059 57.545 56.400 0.143 0.000 0.804 98 E CB -0.173 29.694 29.700 0.277 0.000 0.745 98 E HN 0.629 nan 8.360 nan 0.000 0.458 99 A N 0.039 122.864 122.820 0.008 0.000 1.933 99 A HA -0.155 4.165 4.320 0.000 0.000 0.218 99 A C 2.328 179.842 177.584 -0.116 0.000 1.175 99 A CA 1.909 53.916 52.037 -0.050 0.000 0.628 99 A CB -0.758 18.200 19.000 -0.070 0.000 0.814 99 A HN 0.303 nan 8.150 nan 0.000 0.444 100 T N 0.238 114.698 114.554 -0.156 0.000 2.857 100 T HA -0.027 4.323 4.350 0.000 0.000 0.266 100 T C 1.776 176.272 174.700 -0.340 0.000 1.048 100 T CA 1.294 63.210 62.100 -0.307 0.000 1.139 100 T CB -0.374 68.264 68.868 -0.382 0.000 0.874 100 T HN 0.425 nan 8.240 nan 0.000 0.455 101 I N 1.778 122.251 120.570 -0.161 0.000 2.163 101 I HA -0.221 3.949 4.170 0.000 0.000 0.243 101 I C 2.524 178.522 176.117 -0.198 0.000 1.085 101 I CA 1.101 62.311 61.300 -0.150 0.000 1.347 101 I CB -0.387 37.462 38.000 -0.250 0.000 1.044 101 I HN 0.239 nan 8.210 nan 0.000 0.408 102 N N 0.519 119.116 118.700 -0.170 0.000 2.223 102 N HA -0.182 4.559 4.740 0.000 0.000 0.185 102 N C 1.741 177.203 175.510 -0.080 0.000 1.016 102 N CA 1.269 54.265 53.050 -0.090 0.000 0.863 102 N CB -0.124 38.348 38.487 -0.025 0.000 0.983 102 N HN 0.487 nan 8.380 nan 0.000 0.429 103 E N 0.349 120.479 120.200 -0.117 0.000 2.150 103 E HA -0.003 4.347 4.350 0.000 0.000 0.193 103 E C 1.552 178.083 176.600 -0.115 0.000 0.985 103 E CA 0.616 56.946 56.400 -0.115 0.000 0.814 103 E CB 0.185 29.795 29.700 -0.149 0.000 0.752 103 E HN 0.300 nan 8.360 nan 0.000 0.466 104 L N -0.019 121.116 121.223 -0.147 0.000 2.638 104 L HA 0.160 4.500 4.340 0.000 0.000 0.232 104 L C 1.069 177.908 176.870 -0.051 0.000 1.099 104 L CA -0.387 54.383 54.840 -0.116 0.000 0.883 104 L CB 0.600 42.544 42.059 -0.192 0.000 1.136 104 L HN -0.016 nan 8.230 nan 0.000 0.492 105 V N 0.000 119.885 119.914 -0.048 0.000 2.409 105 V HA 0.000 4.120 4.120 0.000 0.000 0.244 105 V CA 0.000 62.291 62.300 -0.016 0.000 1.235 105 V CB 0.000 31.817 31.823 -0.011 0.000 1.184 105 V HN 0.000 nan 8.190 nan 0.000 0.556