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 1ygt_1_A DATA FIRST_RESID 8 DATA SEQUENCE SQFIVDDVSK TIKEAIETTI GGNAYQHDKV NNWTGQVVEN CLTVLTKEQK DATA SEQUENCE PYKYIVTAMI MQKNGAGLHT ASSCYWNNDT DGSCTVRWEN KTMYCIVSVF DATA SEQUENCE GLAV 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 8 S HA 0.000 nan 4.470 nan 0.000 0.327 8 S C 0.000 174.657 174.600 0.095 0.000 1.055 8 S CA 0.000 58.241 58.200 0.068 0.000 1.107 8 S CB 0.000 63.245 63.200 0.074 0.000 0.593 9 Q N 0.302 120.180 119.800 0.129 0.000 2.630 9 Q HA 0.866 5.177 4.340 -0.049 0.000 0.295 9 Q C -1.378 174.770 176.000 0.247 0.000 0.944 9 Q CA -0.906 54.976 55.803 0.133 0.000 0.766 9 Q CB 0.613 29.361 28.738 0.016 0.000 1.471 9 Q HN 1.720 nan 8.270 nan 0.000 0.416 10 F N -1.273 118.677 119.950 0.001 0.000 2.678 10 F HA 0.827 5.324 4.527 -0.049 0.000 0.308 10 F C -1.677 174.123 175.800 0.001 0.000 1.118 10 F CA -1.236 56.765 58.000 0.001 0.000 0.959 10 F CB 1.348 40.349 39.000 0.002 0.000 1.305 10 F HN 0.530 nan 8.300 nan 0.000 0.443 11 I N 2.973 123.587 120.570 0.073 0.000 2.406 11 I HA 0.432 4.573 4.170 -0.049 0.000 0.290 11 I C -0.736 175.464 176.117 0.138 0.000 0.999 11 I CA -1.349 59.948 61.300 -0.006 0.000 1.124 11 I CB 2.046 40.044 38.000 -0.004 0.000 1.289 11 I HN 0.504 nan 8.210 nan 0.000 0.441 12 V N 6.108 126.100 119.914 0.130 0.000 2.508 12 V HA 0.014 4.104 4.120 -0.049 0.000 0.281 12 V C 0.395 176.538 176.094 0.082 0.000 1.041 12 V CA -0.583 61.815 62.300 0.164 0.000 1.016 12 V CB 0.608 32.528 31.823 0.163 0.000 0.984 12 V HN 0.790 nan 8.190 nan 0.000 0.478 13 D N 3.308 123.749 120.400 0.069 0.000 2.419 13 D HA -0.071 4.539 4.640 -0.049 0.000 0.236 13 D C 0.351 176.664 176.300 0.022 0.000 1.165 13 D CA -0.407 53.614 54.000 0.035 0.000 0.882 13 D CB 1.179 41.993 40.800 0.024 0.000 1.201 13 D HN 0.434 nan 8.370 nan 0.000 0.443 14 D N 1.146 121.550 120.400 0.007 0.000 2.123 14 D HA -0.142 4.469 4.640 -0.049 0.000 0.196 14 D C 2.088 178.380 176.300 -0.012 0.000 0.992 14 D CA 0.897 54.895 54.000 -0.003 0.000 0.833 14 D CB -0.136 40.658 40.800 -0.010 0.000 0.954 14 D HN 0.310 nan 8.370 nan 0.000 0.455 15 V N 0.532 120.434 119.914 -0.020 0.000 2.295 15 V HA -0.224 3.867 4.120 -0.049 0.000 0.246 15 V C 2.453 178.533 176.094 -0.023 0.000 1.049 15 V CA 1.811 64.090 62.300 -0.035 0.000 1.024 15 V CB -0.595 31.200 31.823 -0.047 0.000 0.648 15 V HN 0.146 nan 8.190 nan 0.000 0.447 16 S N -0.010 115.686 115.700 -0.006 0.000 2.382 16 S HA -0.224 4.217 4.470 -0.049 0.000 0.228 16 S C 2.042 176.656 174.600 0.024 0.000 1.027 16 S CA 1.769 59.975 58.200 0.010 0.000 0.991 16 S CB -0.340 62.877 63.200 0.028 0.000 0.823 16 S HN 0.537 nan 8.310 nan 0.000 0.469 17 K N 2.118 122.533 120.400 0.024 0.000 2.062 17 K HA -0.057 4.234 4.320 -0.049 0.000 0.205 17 K C 2.135 178.743 176.600 0.014 0.000 1.051 17 K CA 2.168 58.474 56.287 0.031 0.000 0.941 17 K CB -1.296 31.220 32.500 0.027 0.000 0.719 17 K HN 0.471 nan 8.250 nan 0.000 0.440 18 T N -1.034 113.517 114.554 -0.006 0.000 2.942 18 T HA 0.024 4.345 4.350 -0.049 0.000 0.265 18 T C 1.907 176.587 174.700 -0.032 0.000 1.062 18 T CA 0.631 62.718 62.100 -0.022 0.000 1.139 18 T CB -0.157 68.690 68.868 -0.034 0.000 0.883 18 T HN 0.034 nan 8.240 nan 0.000 0.468 19 I N 1.766 122.317 120.570 -0.031 0.000 2.252 19 I HA -0.015 4.126 4.170 -0.049 0.000 0.245 19 I C 2.577 178.675 176.117 -0.032 0.000 1.102 19 I CA 1.342 62.618 61.300 -0.040 0.000 1.385 19 I CB -1.015 36.963 38.000 -0.036 0.000 1.064 19 I HN 0.338 nan 8.210 nan 0.000 0.414 20 K N 0.939 121.346 120.400 0.011 0.000 2.057 20 K HA -0.259 4.032 4.320 -0.049 0.000 0.207 20 K C 2.072 178.682 176.600 0.018 0.000 1.049 20 K CA 1.754 58.075 56.287 0.057 0.000 0.931 20 K CB 0.015 32.593 32.500 0.129 0.000 0.714 20 K HN 0.090 nan 8.250 nan 0.000 0.440 21 E N 0.410 120.614 120.200 0.008 0.000 2.110 21 E HA -0.155 4.166 4.350 -0.049 0.000 0.193 21 E C 1.592 178.152 176.600 -0.067 0.000 0.988 21 E CA 1.566 57.959 56.400 -0.011 0.000 0.804 21 E CB -0.241 29.454 29.700 -0.009 0.000 0.745 21 E HN 0.382 nan 8.360 nan 0.000 0.458 22 A N 0.496 123.266 122.820 -0.084 0.000 1.933 22 A HA -0.123 4.168 4.320 -0.049 0.000 0.218 22 A C 2.319 179.791 177.584 -0.187 0.000 1.175 22 A CA 1.501 53.470 52.037 -0.113 0.000 0.628 22 A CB -0.675 18.267 19.000 -0.095 0.000 0.814 22 A HN 0.370 nan 8.150 nan 0.000 0.444 23 I N -0.635 119.788 120.570 -0.246 0.000 2.179 23 I HA -0.247 3.894 4.170 -0.049 0.000 0.242 23 I C 2.549 178.285 176.117 -0.636 0.000 1.088 23 I CA 1.874 62.893 61.300 -0.470 0.000 1.357 23 I CB -0.369 37.271 38.000 -0.600 0.000 1.051 23 I HN 0.450 nan 8.210 nan 0.000 0.409 24 E N 1.035 120.962 120.200 -0.454 0.000 2.110 24 E HA -0.185 4.136 4.350 -0.049 0.000 0.193 24 E C 2.000 178.496 176.600 -0.174 0.000 0.988 24 E CA 1.967 58.236 56.400 -0.219 0.000 0.804 24 E CB -0.193 29.586 29.700 0.132 0.000 0.745 24 E HN 0.317 nan 8.360 nan 0.000 0.458 25 T N -0.416 114.043 114.554 -0.159 0.000 2.777 25 T HA -0.114 4.207 4.350 -0.049 0.000 0.266 25 T C 1.755 176.344 174.700 -0.185 0.000 1.040 25 T CA 1.836 63.858 62.100 -0.131 0.000 1.141 25 T CB -0.532 68.275 68.868 -0.103 0.000 0.868 25 T HN 0.276 nan 8.240 nan 0.000 0.444 26 T N 2.319 116.728 114.554 -0.241 0.000 2.812 26 T HA 0.065 4.386 4.350 -0.049 0.000 0.264 26 T C 1.883 176.346 174.700 -0.395 0.000 1.042 26 T CA 1.253 63.192 62.100 -0.270 0.000 1.140 26 T CB -0.221 68.509 68.868 -0.231 0.000 0.870 26 T HN 0.655 nan 8.240 nan 0.000 0.445 27 I N -1.429 118.852 120.570 -0.482 0.000 4.240 27 I HA 0.490 4.631 4.170 -0.049 0.000 0.331 27 I C 0.972 176.874 176.117 -0.359 0.000 1.381 27 I CA -0.729 60.228 61.300 -0.573 0.000 1.136 27 I CB 0.020 37.684 38.000 -0.561 0.000 1.137 27 I HN -0.002 nan 8.210 nan 0.000 0.411 28 G N 1.199 109.875 108.800 -0.206 0.000 2.406 28 G HA2 0.403 4.333 3.960 -0.049 0.000 0.251 28 G HA3 0.403 4.333 3.960 -0.049 0.000 0.251 28 G C 0.965 175.869 174.900 0.007 0.000 1.271 28 G CA 0.475 45.638 45.100 0.104 0.000 0.859 28 G HN 0.764 nan 8.290 nan 0.000 0.540 29 G N 1.387 110.224 108.800 0.062 0.000 2.176 29 G HA2 -0.243 3.688 3.960 -0.049 0.000 0.232 29 G HA3 -0.243 3.688 3.960 -0.049 0.000 0.232 29 G C 0.201 175.086 174.900 -0.025 0.000 0.986 29 G CA 0.195 45.298 45.100 0.005 0.000 0.643 29 G HN 0.893 nan 8.290 nan 0.000 0.522 30 N N 0.113 118.784 118.700 -0.049 0.000 2.384 30 N HA 0.753 5.464 4.740 -0.049 0.000 0.301 30 N C -0.033 175.523 175.510 0.077 0.000 1.133 30 N CA 0.152 53.152 53.050 -0.083 0.000 0.853 30 N CB 1.739 39.944 38.487 -0.470 0.000 1.241 30 N HN 0.612 nan 8.380 nan 0.000 0.502 31 A N 0.900 123.825 122.820 0.175 0.000 2.325 31 A HA 0.346 4.637 4.320 -0.049 0.000 0.333 31 A C -1.150 176.664 177.584 0.383 0.000 1.155 31 A CA -0.469 51.709 52.037 0.235 0.000 0.814 31 A CB 0.206 19.310 19.000 0.174 0.000 1.206 31 A HN 0.746 nan 8.150 nan 0.000 0.482 32 Y N 1.270 121.727 120.300 0.261 0.000 2.805 32 Y HA 0.156 4.676 4.550 -0.049 0.000 0.331 32 Y C 0.254 176.249 175.900 0.159 0.000 1.241 32 Y CA 1.490 59.744 58.100 0.256 0.000 1.546 32 Y CB 0.221 38.779 38.460 0.164 0.000 1.248 32 Y HN 0.638 nan 8.280 nan 0.000 0.559 33 Q N 5.118 124.616 119.800 -0.502 0.000 2.337 33 Q HA 0.102 4.413 4.340 -0.049 0.000 0.260 33 Q C 0.229 175.798 176.000 -0.720 0.000 0.982 33 Q CA -0.595 54.964 55.803 -0.406 0.000 0.734 33 Q CB 1.207 29.823 28.738 -0.203 0.000 1.272 33 Q HN 0.944 nan 8.270 nan 0.000 0.461 34 H N 3.151 121.883 119.070 -0.564 0.000 2.292 34 H HA -0.231 4.296 4.556 -0.048 0.000 0.292 34 H C 0.893 175.997 175.328 -0.373 0.000 1.100 34 H CA 2.648 58.444 56.048 -0.420 0.000 1.238 34 H CB 0.542 30.256 29.762 -0.079 0.000 1.355 34 H HN 0.642 nan 8.280 nan 0.000 0.484 35 D N -0.297 119.914 120.400 -0.316 0.000 2.310 35 D HA -0.088 4.522 4.640 -0.049 0.000 0.212 35 D C 1.517 177.542 176.300 -0.458 0.000 0.965 35 D CA 0.727 54.548 54.000 -0.298 0.000 0.879 35 D CB 0.099 40.827 40.800 -0.121 0.000 0.921 35 D HN 0.380 nan 8.370 nan 0.000 0.510 36 K N 0.038 120.033 120.400 -0.674 0.000 2.354 36 K HA 0.122 4.413 4.320 -0.049 0.000 0.194 36 K C 1.981 177.797 176.600 -1.306 0.000 1.045 36 K CA 0.023 55.760 56.287 -0.916 0.000 1.026 36 K CB 0.258 32.110 32.500 -1.080 0.000 0.866 36 K HN 0.038 nan 8.250 nan 0.000 0.530 37 V N 2.337 121.572 119.914 -1.132 0.000 2.667 37 V HA -0.182 3.909 4.120 -0.049 0.000 0.252 37 V C 1.775 177.629 176.094 -0.400 0.000 1.065 37 V CA 1.311 63.124 62.300 -0.811 0.000 1.083 37 V CB -0.483 30.992 31.823 -0.580 0.000 0.692 37 V HN 0.287 nan 8.190 nan 0.000 0.468 38 N N 0.768 119.239 118.700 -0.383 0.000 2.120 38 N HA -0.172 4.539 4.740 -0.049 0.000 0.188 38 N C 1.855 177.284 175.510 -0.134 0.000 1.024 38 N CA 1.486 54.419 53.050 -0.196 0.000 0.852 38 N CB -0.591 37.789 38.487 -0.178 0.000 1.003 38 N HN 0.567 nan 8.380 nan 0.000 0.424 39 N N 0.206 118.794 118.700 -0.188 0.000 2.188 39 N HA -0.140 4.571 4.740 -0.049 0.000 0.184 39 N C 1.289 176.853 175.510 0.089 0.000 1.018 39 N CA 0.909 53.919 53.050 -0.066 0.000 0.858 39 N CB -0.068 38.367 38.487 -0.088 0.000 0.989 39 N HN 0.239 nan 8.380 nan 0.000 0.426 40 W N 1.399 122.653 121.300 -0.076 0.000 2.358 40 W HA -0.008 4.622 4.660 -0.050 0.000 0.303 40 W C 2.430 178.910 176.519 -0.065 0.000 1.208 40 W CA 0.858 58.159 57.345 -0.074 0.000 1.274 40 W CB -1.450 27.962 29.460 -0.081 0.000 1.138 40 W HN 0.059 nan 8.180 nan 0.000 0.515 41 T N -0.106 114.549 114.554 0.168 0.000 2.746 41 T HA -0.099 4.222 4.350 -0.049 0.000 0.267 41 T C 2.089 176.826 174.700 0.062 0.000 1.039 41 T CA 1.906 64.064 62.100 0.098 0.000 1.142 41 T CB -0.831 68.079 68.868 0.069 0.000 0.866 41 T HN 0.265 nan 8.240 nan 0.000 0.444 42 G N 0.898 109.728 108.800 0.050 0.000 2.408 42 G HA2 -0.200 3.730 3.960 -0.049 0.000 0.217 42 G HA3 -0.200 3.730 3.960 -0.049 0.000 0.217 42 G C 1.512 176.433 174.900 0.034 0.000 1.150 42 G CA 0.460 45.581 45.100 0.035 0.000 0.776 42 G HN 0.472 nan 8.290 nan 0.000 0.542 43 Q N -0.241 119.589 119.800 0.051 0.000 2.124 43 Q HA -0.042 4.269 4.340 -0.049 0.000 0.202 43 Q C 2.835 178.831 176.000 -0.007 0.000 0.977 43 Q CA 1.157 56.977 55.803 0.027 0.000 0.850 43 Q CB -0.207 28.556 28.738 0.042 0.000 0.901 43 Q HN 0.378 nan 8.270 nan 0.000 0.429 44 V N 0.903 120.811 119.914 -0.009 0.000 2.343 44 V HA -0.248 3.843 4.120 -0.049 0.000 0.247 44 V C 2.402 178.479 176.094 -0.029 0.000 1.051 44 V CA 1.881 64.153 62.300 -0.048 0.000 1.036 44 V CB -0.713 31.079 31.823 -0.051 0.000 0.654 44 V HN 0.386 nan 8.190 nan 0.000 0.451 45 V N -1.378 118.536 119.914 -0.000 0.000 2.358 45 V HA -0.230 3.861 4.120 -0.049 0.000 0.246 45 V C 2.150 178.244 176.094 0.001 0.000 1.047 45 V CA 2.056 64.362 62.300 0.010 0.000 1.035 45 V CB -1.028 30.815 31.823 0.032 0.000 0.658 45 V HN 0.585 nan 8.190 nan 0.000 0.452 46 E N 1.173 121.374 120.200 0.001 0.000 2.077 46 E HA -0.185 4.135 4.350 -0.049 0.000 0.193 46 E C 2.121 178.707 176.600 -0.022 0.000 0.989 46 E CA 1.591 57.989 56.400 -0.004 0.000 0.800 46 E CB -0.293 29.407 29.700 0.002 0.000 0.746 46 E HN 0.642 nan 8.360 nan 0.000 0.452 47 N N 0.231 118.911 118.700 -0.034 0.000 2.270 47 N HA -0.084 4.627 4.740 -0.049 0.000 0.181 47 N C 1.664 177.137 175.510 -0.061 0.000 1.016 47 N CA 0.765 53.785 53.050 -0.050 0.000 0.870 47 N CB -0.375 38.075 38.487 -0.063 0.000 0.979 47 N HN 0.190 nan 8.380 nan 0.000 0.431 48 C N 0.212 119.476 119.300 -0.060 0.000 2.467 48 C HA 0.138 4.569 4.460 -0.049 0.000 0.279 48 C C 2.623 177.560 174.990 -0.088 0.000 1.347 48 C CA -0.297 58.678 59.018 -0.072 0.000 1.748 48 C CB -1.018 26.686 27.740 -0.059 0.000 1.977 48 C HN 0.349 nan 8.230 nan 0.000 0.501 49 L N 1.175 122.359 121.223 -0.065 0.000 2.056 49 L HA -0.100 4.211 4.340 -0.049 0.000 0.207 49 L C 2.485 179.284 176.870 -0.119 0.000 1.078 49 L CA 2.114 56.902 54.840 -0.086 0.000 0.749 49 L CB -1.172 40.877 42.059 -0.017 0.000 0.901 49 L HN 0.236 nan 8.230 nan 0.000 0.433 50 T N -0.973 113.535 114.554 -0.076 0.000 2.759 50 T HA -0.187 4.133 4.350 -0.049 0.000 0.269 50 T C 2.001 176.643 174.700 -0.096 0.000 1.042 50 T CA 1.596 63.654 62.100 -0.070 0.000 1.140 50 T CB -0.413 68.427 68.868 -0.047 0.000 0.864 50 T HN 0.215 nan 8.240 nan 0.000 0.455 51 V N 1.509 121.359 119.914 -0.107 0.000 2.278 51 V HA -0.208 3.883 4.120 -0.049 0.000 0.251 51 V C 2.411 178.405 176.094 -0.166 0.000 1.062 51 V CA 1.768 63.999 62.300 -0.114 0.000 1.038 51 V CB -0.678 31.081 31.823 -0.108 0.000 0.646 51 V HN 0.464 nan 8.190 nan 0.000 0.447 52 L N 0.158 121.217 121.223 -0.274 0.000 2.068 52 L HA -0.088 4.223 4.340 -0.049 0.000 0.204 52 L C 2.718 179.368 176.870 -0.367 0.000 1.076 52 L CA 1.873 56.428 54.840 -0.475 0.000 0.753 52 L CB -1.125 40.320 42.059 -1.023 0.000 0.910 52 L HN 0.536 nan 8.230 nan 0.000 0.439 53 T N -2.015 112.382 114.554 -0.261 0.000 3.023 53 T HA -0.124 4.197 4.350 -0.049 0.000 0.266 53 T C 1.674 176.368 174.700 -0.011 0.000 1.093 53 T CA 0.757 62.818 62.100 -0.066 0.000 1.129 53 T CB -0.322 68.549 68.868 0.005 0.000 0.899 53 T HN 0.420 nan 8.240 nan 0.000 0.491 54 K N 1.014 121.390 120.400 -0.040 0.000 2.360 54 K HA -0.028 4.262 4.320 -0.049 0.000 0.201 54 K C 1.588 178.188 176.600 -0.000 0.000 1.046 54 K CA 0.977 57.255 56.287 -0.016 0.000 0.945 54 K CB -0.072 32.412 32.500 -0.027 0.000 0.750 54 K HN 0.177 nan 8.250 nan 0.000 0.464 55 E N 1.264 121.464 120.200 0.001 0.000 2.481 55 E HA -0.055 4.266 4.350 -0.049 0.000 0.195 55 E C -0.133 176.504 176.600 0.062 0.000 1.047 55 E CA 0.246 56.661 56.400 0.024 0.000 0.867 55 E CB 0.025 29.736 29.700 0.018 0.000 0.858 55 E HN 0.299 nan 8.360 nan 0.000 0.513 56 Q N 0.210 120.059 119.800 0.081 0.000 2.451 56 Q HA -0.214 4.097 4.340 -0.049 0.000 0.305 56 Q C -0.494 175.583 176.000 0.129 0.000 1.345 56 Q CA 0.983 56.846 55.803 0.099 0.000 0.854 56 Q CB -2.183 26.591 28.738 0.061 0.000 1.162 56 Q HN 0.336 nan 8.270 nan 0.000 0.440 57 K N 1.374 121.900 120.400 0.209 0.000 2.095 57 K HA 0.393 4.684 4.320 -0.049 0.000 0.252 57 K C -1.719 175.045 176.600 0.272 0.000 0.977 57 K CA -1.696 54.755 56.287 0.273 0.000 0.900 57 K CB 0.928 33.668 32.500 0.400 0.000 1.060 57 K HN -0.084 nan 8.250 nan 0.000 0.449 58 P HA 0.106 nan 4.420 nan 0.000 0.218 58 P C -1.486 175.577 177.300 -0.395 0.000 1.793 58 P CA 0.095 63.125 63.100 -0.117 0.000 0.941 58 P CB -0.104 31.489 31.700 -0.179 0.000 1.919 59 Y N -0.362 119.842 120.300 -0.159 0.000 2.545 59 Y HA 0.405 4.945 4.550 -0.017 0.000 0.348 59 Y C 0.806 176.427 175.900 -0.465 0.000 1.002 59 Y CA -0.940 56.941 58.100 -0.365 0.000 1.039 59 Y CB 2.351 40.403 38.460 -0.681 0.000 1.271 59 Y HN -0.183 nan 8.280 nan 0.000 0.467 60 K N 1.624 121.890 120.400 -0.224 0.000 2.118 60 K HA 0.484 4.775 4.320 -0.049 0.000 0.267 60 K C -1.677 174.746 176.600 -0.295 0.000 0.991 60 K CA -0.594 55.597 56.287 -0.161 0.000 0.916 60 K CB 1.031 33.513 32.500 -0.029 0.000 1.041 60 K HN 0.534 nan 8.250 nan 0.000 0.455 61 Y N 1.401 121.788 120.300 0.145 0.000 2.485 61 Y HA 0.442 4.979 4.550 -0.022 0.000 0.345 61 Y C -0.157 175.834 175.900 0.153 0.000 0.998 61 Y CA -1.242 56.949 58.100 0.152 0.000 1.059 61 Y CB 1.523 40.047 38.460 0.108 0.000 1.234 61 Y HN 0.191 nan 8.280 nan 0.000 0.461 62 I N 3.378 124.180 120.570 0.385 0.000 2.498 62 I HA 0.449 4.590 4.170 -0.049 0.000 0.290 62 I C -0.969 175.362 176.117 0.357 0.000 1.032 62 I CA -0.911 60.572 61.300 0.305 0.000 1.073 62 I CB 1.532 39.679 38.000 0.245 0.000 1.251 62 I HN 0.287 nan 8.210 nan 0.000 0.426 63 V N 4.941 124.995 119.914 0.235 0.000 2.588 63 V HA 0.637 4.728 4.120 -0.049 0.000 0.304 63 V C 0.025 176.216 176.094 0.161 0.000 1.042 63 V CA -0.470 61.939 62.300 0.181 0.000 0.877 63 V CB 2.329 34.209 31.823 0.094 0.000 0.996 63 V HN 0.922 nan 8.190 nan 0.000 0.425 64 T N 1.511 116.169 114.554 0.174 0.000 2.907 64 T HA 0.952 5.273 4.350 -0.049 0.000 0.292 64 T C -0.524 174.238 174.700 0.103 0.000 1.043 64 T CA -0.525 61.660 62.100 0.143 0.000 1.003 64 T CB 2.254 71.229 68.868 0.179 0.000 1.084 64 T HN 1.230 nan 8.240 nan 0.000 0.483 65 A N 2.368 125.239 122.820 0.085 0.000 2.556 65 A HA 0.859 5.150 4.320 -0.049 0.000 0.294 65 A C -1.091 176.542 177.584 0.082 0.000 1.091 65 A CA -1.017 51.064 52.037 0.073 0.000 0.704 65 A CB 2.035 21.067 19.000 0.053 0.000 1.300 65 A HN 0.996 nan 8.150 nan 0.000 0.406 66 M N 1.558 121.214 119.600 0.093 0.000 2.386 66 M HA 0.609 5.060 4.480 -0.049 0.000 0.293 66 M C -2.032 174.352 176.300 0.142 0.000 1.120 66 M CA -0.409 54.955 55.300 0.106 0.000 0.909 66 M CB 1.779 34.436 32.600 0.096 0.000 1.661 66 M HN 0.631 nan 8.290 nan 0.000 0.452 67 I N 4.430 125.099 120.570 0.165 0.000 2.418 67 I HA 0.451 4.592 4.170 -0.049 0.000 0.287 67 I C -0.875 175.387 176.117 0.241 0.000 1.008 67 I CA -0.425 61.016 61.300 0.235 0.000 1.104 67 I CB 2.010 40.172 38.000 0.271 0.000 1.264 67 I HN 0.713 nan 8.210 nan 0.000 0.438 68 M N 6.548 126.294 119.600 0.244 0.000 2.311 68 M HA 0.350 4.801 4.480 -0.049 0.000 0.325 68 M C -0.476 175.884 176.300 0.100 0.000 1.061 68 M CA -0.515 54.885 55.300 0.167 0.000 0.957 68 M CB 1.870 34.558 32.600 0.147 0.000 1.646 68 M HN 0.582 nan 8.290 nan 0.000 0.434 69 Q N 3.984 123.670 119.800 -0.190 0.000 2.364 69 Q HA 0.115 4.426 4.340 -0.049 0.000 0.267 69 Q C -0.938 174.980 176.000 -0.137 0.000 0.999 69 Q CA 0.400 55.914 55.803 -0.482 0.000 0.886 69 Q CB 0.798 28.936 28.738 -0.999 0.000 1.243 69 Q HN 0.600 nan 8.270 nan 0.000 0.415 70 K N 3.517 123.862 120.400 -0.092 0.000 2.349 70 K HA 0.049 4.340 4.320 -0.049 0.000 0.289 70 K C -0.157 176.425 176.600 -0.030 0.000 1.064 70 K CA 0.066 56.343 56.287 -0.017 0.000 0.947 70 K CB 0.457 32.887 32.500 -0.116 0.000 1.007 70 K HN 0.521 nan 8.250 nan 0.000 0.478 71 N N 1.200 119.905 118.700 0.009 0.000 2.110 71 N HA 0.088 4.799 4.740 -0.049 0.000 0.230 71 N C 0.328 175.848 175.510 0.017 0.000 1.353 71 N CA 0.698 53.745 53.050 -0.005 0.000 0.807 71 N CB 1.007 39.480 38.487 -0.024 0.000 1.244 71 N HN 0.757 nan 8.380 nan 0.000 0.504 72 G N -0.123 108.703 108.800 0.042 0.000 2.179 72 G HA2 -0.176 3.755 3.960 -0.049 0.000 0.260 72 G HA3 -0.176 3.755 3.960 -0.049 0.000 0.260 72 G C 0.317 175.233 174.900 0.027 0.000 0.977 72 G CA 0.252 45.374 45.100 0.037 0.000 0.641 72 G HN 0.678 nan 8.290 nan 0.000 0.533 73 A N 0.315 123.150 122.820 0.025 0.000 2.388 73 A HA 0.712 5.003 4.320 -0.049 0.000 0.257 73 A C 1.107 178.682 177.584 -0.015 0.000 1.095 73 A CA 0.786 52.829 52.037 0.011 0.000 0.791 73 A CB 0.555 19.561 19.000 0.011 0.000 1.029 73 A HN 1.753 nan 8.150 nan 0.000 0.489 74 G N -0.259 108.537 108.800 -0.006 0.000 2.467 74 G HA2 0.510 4.441 3.960 -0.049 0.000 0.257 74 G HA3 0.510 4.441 3.960 -0.049 0.000 0.257 74 G C -0.811 174.049 174.900 -0.067 0.000 1.227 74 G CA -0.144 44.928 45.100 -0.047 0.000 0.835 74 G HN 1.086 nan 8.290 nan 0.000 0.556 75 L N 1.521 122.593 121.223 -0.250 0.000 2.455 75 L HA 0.579 4.890 4.340 -0.049 0.000 0.264 75 L C -1.067 175.570 176.870 -0.388 0.000 0.968 75 L CA -0.718 54.012 54.840 -0.183 0.000 0.827 75 L CB 2.044 43.994 42.059 -0.183 0.000 1.317 75 L HN 0.650 nan 8.230 nan 0.000 0.407 76 H N 2.574 121.618 119.070 -0.042 0.000 2.771 76 H HA 0.703 5.230 4.556 -0.049 0.000 0.361 76 H C -1.050 174.267 175.328 -0.017 0.000 1.108 76 H CA -0.404 55.625 56.048 -0.032 0.000 1.201 76 H CB 2.241 31.988 29.762 -0.024 0.000 1.681 76 H HN 0.723 nan 8.280 nan 0.000 0.534 77 T N -0.140 114.463 114.554 0.082 0.000 2.896 77 T HA 0.865 5.186 4.350 -0.049 0.000 0.297 77 T C -0.601 174.137 174.700 0.064 0.000 1.108 77 T CA -0.937 61.203 62.100 0.066 0.000 1.004 77 T CB 2.517 71.414 68.868 0.048 0.000 1.159 77 T HN 0.769 nan 8.240 nan 0.000 0.499 78 A N 1.099 123.955 122.820 0.061 0.000 2.612 78 A HA 0.927 5.218 4.320 -0.049 0.000 0.293 78 A C -0.505 177.116 177.584 0.061 0.000 1.075 78 A CA -0.571 51.499 52.037 0.055 0.000 0.680 78 A CB 1.325 20.347 19.000 0.037 0.000 1.279 78 A HN 1.935 nan 8.150 nan 0.000 0.411 79 S N -0.286 115.454 115.700 0.066 0.000 2.588 79 S HA 0.903 5.344 4.470 -0.049 0.000 0.275 79 S C -0.630 173.967 174.600 -0.005 0.000 1.130 79 S CA -0.287 57.947 58.200 0.058 0.000 0.855 79 S CB 1.713 65.038 63.200 0.208 0.000 1.116 79 S HN 1.860 nan 8.310 nan 0.000 0.472 80 S N -0.274 115.373 115.700 -0.088 0.000 2.546 80 S HA 0.799 5.240 4.470 -0.049 0.000 0.274 80 S C -1.312 173.118 174.600 -0.285 0.000 1.121 80 S CA -0.478 57.634 58.200 -0.148 0.000 0.887 80 S CB 0.829 63.968 63.200 -0.102 0.000 1.094 80 S HN 1.048 nan 8.310 nan 0.000 0.474 81 C N 2.553 121.589 119.300 -0.439 0.000 3.090 81 C HA 0.628 5.059 4.460 -0.049 0.000 0.305 81 C C -1.629 173.099 174.990 -0.436 0.000 1.292 81 C CA -0.791 57.846 59.018 -0.636 0.000 1.482 81 C CB 1.384 28.149 27.740 -1.624 0.000 1.897 81 C HN 0.901 nan 8.230 nan 0.000 0.469 82 Y N 3.401 123.484 120.300 -0.362 0.000 2.376 82 Y HA 0.693 5.217 4.550 -0.043 0.000 0.326 82 Y C -0.642 175.305 175.900 0.078 0.000 0.970 82 Y CA -0.310 57.719 58.100 -0.118 0.000 1.248 82 Y CB 0.420 38.840 38.460 -0.066 0.000 1.117 82 Y HN 0.913 nan 8.280 nan 0.000 0.476 83 W N 3.636 124.851 121.300 -0.142 0.000 2.955 83 W HA 0.381 5.006 4.660 -0.058 0.000 0.428 83 W C -1.944 174.494 176.519 -0.134 0.000 1.041 83 W CA -1.418 55.859 57.345 -0.114 0.000 1.220 83 W CB 0.299 29.758 29.460 -0.002 0.000 1.459 83 W HN 0.323 nan 8.180 nan 0.000 0.618 84 N N 1.440 120.171 118.700 0.051 0.000 2.457 84 N HA 0.210 4.920 4.740 -0.049 0.000 0.250 84 N C 0.033 175.387 175.510 -0.259 0.000 0.982 84 N CA -0.056 52.942 53.050 -0.086 0.000 0.941 84 N CB 0.313 38.737 38.487 -0.106 0.000 1.120 84 N HN 0.577 nan 8.380 nan 0.000 0.505 85 N N 1.971 120.626 118.700 -0.074 0.000 2.453 85 N HA -0.100 4.610 4.740 -0.049 0.000 0.183 85 N C -0.067 175.371 175.510 -0.121 0.000 1.041 85 N CA 0.425 53.425 53.050 -0.082 0.000 0.900 85 N CB 0.357 38.908 38.487 0.107 0.000 0.961 85 N HN 0.536 nan 8.380 nan 0.000 0.443 86 D N -0.564 119.775 120.400 -0.101 0.000 2.224 86 D HA -0.067 4.544 4.640 -0.049 0.000 0.205 86 D C 1.938 178.176 176.300 -0.103 0.000 0.965 86 D CA 1.205 55.158 54.000 -0.079 0.000 0.852 86 D CB 0.039 40.805 40.800 -0.057 0.000 0.947 86 D HN 0.407 nan 8.370 nan 0.000 0.494 87 T N -3.422 111.037 114.554 -0.158 0.000 2.958 87 T HA 0.113 4.434 4.350 -0.049 0.000 0.256 87 T C 0.277 174.887 174.700 -0.150 0.000 0.983 87 T CA -0.469 61.562 62.100 -0.116 0.000 0.924 87 T CB 0.792 69.595 68.868 -0.109 0.000 1.136 87 T HN -0.241 nan 8.240 nan 0.000 0.506 88 D N 0.884 121.021 120.400 -0.439 0.000 2.198 88 D HA 0.729 5.339 4.640 -0.049 0.000 0.247 88 D C 0.195 175.879 176.300 -1.026 0.000 1.010 88 D CA -0.124 53.448 54.000 -0.715 0.000 0.880 88 D CB 1.714 41.867 40.800 -1.078 0.000 1.209 88 D HN 0.503 nan 8.370 nan 0.000 0.451 89 G N -0.815 107.541 108.800 -0.739 0.000 2.600 89 G HA2 0.587 4.518 3.960 -0.049 0.000 0.293 89 G HA3 0.587 4.518 3.960 -0.049 0.000 0.293 89 G C -1.416 173.551 174.900 0.113 0.000 1.408 89 G CA -0.654 44.269 45.100 -0.295 0.000 0.782 89 G HN 0.576 nan 8.290 nan 0.000 0.482 90 S N -2.487 113.312 115.700 0.165 0.000 2.607 90 S HA 0.762 5.202 4.470 -0.049 0.000 0.273 90 S C -1.250 173.298 174.600 -0.087 0.000 1.148 90 S CA -0.597 57.599 58.200 -0.006 0.000 0.833 90 S CB 1.570 64.712 63.200 -0.097 0.000 1.130 90 S HN 1.945 nan 8.310 nan 0.000 0.470 91 C N 1.486 120.668 119.300 -0.197 0.000 2.783 91 C HA 0.866 5.297 4.460 -0.049 0.000 0.312 91 C C -0.721 174.174 174.990 -0.159 0.000 1.182 91 C CA 0.177 59.120 59.018 -0.124 0.000 1.432 91 C CB 0.802 28.491 27.740 -0.085 0.000 1.933 91 C HN 1.042 nan 8.230 nan 0.000 0.473 92 T N 3.807 118.307 114.554 -0.091 0.000 2.876 92 T HA 0.683 5.004 4.350 -0.049 0.000 0.289 92 T C -1.014 173.674 174.700 -0.020 0.000 1.014 92 T CA -0.382 61.678 62.100 -0.067 0.000 0.986 92 T CB 1.696 70.536 68.868 -0.047 0.000 1.021 92 T HN 0.644 nan 8.240 nan 0.000 0.458 93 V N 3.287 123.204 119.914 0.005 0.000 2.735 93 V HA 0.592 4.682 4.120 -0.049 0.000 0.310 93 V C -0.430 175.714 176.094 0.083 0.000 1.061 93 V CA -0.993 61.333 62.300 0.043 0.000 0.913 93 V CB 2.177 34.027 31.823 0.046 0.000 1.005 93 V HN 0.735 nan 8.190 nan 0.000 0.428 94 R N 2.596 123.162 120.500 0.109 0.000 2.637 94 R HA 0.611 4.922 4.340 -0.049 0.000 0.291 94 R C -1.622 174.834 176.300 0.261 0.000 0.963 94 R CA -0.488 55.710 56.100 0.163 0.000 0.901 94 R CB 2.507 32.873 30.300 0.110 0.000 1.160 94 R HN 0.747 nan 8.270 nan 0.000 0.457 95 W N 2.851 124.202 121.300 0.085 0.000 3.022 95 W HA 0.320 4.952 4.660 -0.048 0.000 0.335 95 W C -1.277 175.294 176.519 0.087 0.000 1.133 95 W CA -0.331 57.054 57.345 0.068 0.000 1.219 95 W CB 1.651 31.136 29.460 0.041 0.000 1.409 95 W HN 0.680 nan 8.180 nan 0.000 0.507 96 E N 3.520 123.368 120.200 -0.587 0.000 2.412 96 E HA 0.520 4.841 4.350 -0.049 0.000 0.279 96 E C -1.190 174.738 176.600 -1.120 0.000 0.984 96 E CA -0.992 55.043 56.400 -0.608 0.000 0.788 96 E CB 2.188 31.627 29.700 -0.436 0.000 1.277 96 E HN 0.485 nan 8.360 nan 0.000 0.455 97 N N 0.530 118.785 118.700 -0.742 0.000 3.455 97 N HA 0.264 4.975 4.740 -0.049 0.000 0.358 97 N C 0.120 175.448 175.510 -0.305 0.000 1.580 97 N CA -0.835 51.908 53.050 -0.511 0.000 0.692 97 N CB 0.323 38.587 38.487 -0.373 0.000 1.978 97 N HN 0.481 nan 8.380 nan 0.000 0.651 98 K N -1.135 119.161 120.400 -0.173 0.000 2.288 98 K HA 0.007 4.298 4.320 -0.049 0.000 0.201 98 K C 0.709 177.248 176.600 -0.101 0.000 1.048 98 K CA 1.735 57.944 56.287 -0.130 0.000 0.956 98 K CB -0.180 32.278 32.500 -0.070 0.000 0.746 98 K HN 0.808 nan 8.250 nan 0.000 0.461 99 T N -2.710 111.820 114.554 -0.040 0.000 3.003 99 T HA 0.327 4.647 4.350 -0.049 0.000 0.261 99 T C 0.545 175.257 174.700 0.019 0.000 1.003 99 T CA -0.330 61.779 62.100 0.016 0.000 0.917 99 T CB 0.262 69.212 68.868 0.137 0.000 1.084 99 T HN -0.128 nan 8.240 nan 0.000 0.522 100 M N 0.368 119.969 119.600 0.001 0.000 2.569 100 M HA 0.538 4.989 4.480 -0.049 0.000 0.279 100 M C -1.945 174.345 176.300 -0.016 0.000 1.253 100 M CA -0.950 54.409 55.300 0.099 0.000 0.867 100 M CB 2.682 35.497 32.600 0.357 0.000 1.727 100 M HN -0.031 nan 8.290 nan 0.000 0.467 101 Y N 0.044 120.448 120.300 0.175 0.000 2.429 101 Y HA 0.638 5.159 4.550 -0.049 0.000 0.342 101 Y C -0.430 175.625 175.900 0.257 0.000 1.004 101 Y CA -0.756 57.455 58.100 0.184 0.000 1.075 101 Y CB 2.016 40.532 38.460 0.093 0.000 1.214 101 Y HN 0.694 nan 8.280 nan 0.000 0.455 102 C N 5.720 125.321 119.300 0.502 0.000 2.481 102 C HA 0.775 5.205 4.460 -0.049 0.000 0.324 102 C C -1.032 174.115 174.990 0.261 0.000 1.170 102 C CA -0.719 58.495 59.018 0.328 0.000 1.361 102 C CB -0.941 26.938 27.740 0.231 0.000 1.977 102 C HN 0.775 nan 8.230 nan 0.000 0.459 103 I N 6.099 126.769 120.570 0.168 0.000 2.433 103 I HA 0.593 4.733 4.170 -0.049 0.000 0.292 103 I C -0.521 175.645 176.117 0.083 0.000 1.001 103 I CA -0.562 60.810 61.300 0.119 0.000 1.119 103 I CB 1.955 40.005 38.000 0.083 0.000 1.289 103 I HN 0.339 nan 8.210 nan 0.000 0.438 104 V N 4.531 124.480 119.914 0.058 0.000 2.604 104 V HA 0.494 4.585 4.120 -0.049 0.000 0.305 104 V C -0.320 175.777 176.094 0.006 0.000 1.043 104 V CA -0.386 61.934 62.300 0.034 0.000 0.888 104 V CB 2.222 34.050 31.823 0.008 0.000 0.995 104 V HN 0.762 nan 8.190 nan 0.000 0.429 105 S N 2.577 118.284 115.700 0.012 0.000 2.521 105 S HA 0.773 5.213 4.470 -0.049 0.000 0.295 105 S C -0.614 173.906 174.600 -0.133 0.000 1.098 105 S CA -0.651 57.486 58.200 -0.106 0.000 0.999 105 S CB 1.923 65.076 63.200 -0.079 0.000 1.034 105 S HN 0.824 nan 8.310 nan 0.000 0.483 106 V N 0.526 120.263 119.914 -0.295 0.000 2.680 106 V HA 0.842 4.933 4.120 -0.049 0.000 0.309 106 V C -1.440 174.459 176.094 -0.326 0.000 1.052 106 V CA -0.825 61.395 62.300 -0.134 0.000 0.908 106 V CB 1.047 32.837 31.823 -0.056 0.000 1.001 106 V HN 0.701 nan 8.190 nan 0.000 0.431 107 F N 1.755 121.829 119.950 0.207 0.000 2.547 107 F HA 0.862 5.358 4.527 -0.052 0.000 0.316 107 F C 0.678 176.638 175.800 0.268 0.000 1.121 107 F CA -0.471 57.690 58.000 0.269 0.000 0.911 107 F CB 2.613 41.790 39.000 0.295 0.000 1.179 107 F HN 0.891 nan 8.300 nan 0.000 0.443 108 G N 3.120 112.114 108.800 0.323 0.000 2.544 108 G HA2 0.699 4.630 3.960 -0.049 0.000 0.313 108 G HA3 0.699 4.630 3.960 -0.049 0.000 0.313 108 G C -1.813 173.150 174.900 0.104 0.000 1.316 108 G CA -0.606 44.540 45.100 0.078 0.000 0.944 108 G HN 0.458 nan 8.290 nan 0.000 0.489 109 L N 2.107 123.407 121.223 0.129 0.000 2.349 109 L HA 0.632 4.943 4.340 -0.049 0.000 0.278 109 L C 0.723 177.613 176.870 0.032 0.000 0.996 109 L CA -0.585 54.321 54.840 0.111 0.000 0.825 109 L CB 1.939 44.075 42.059 0.129 0.000 1.243 109 L HN 0.675 nan 8.230 nan 0.000 0.412 110 A N 3.294 126.052 122.820 -0.103 0.000 2.462 110 A HA 0.574 4.865 4.320 -0.049 0.000 0.243 110 A C 0.253 177.667 177.584 -0.283 0.000 1.076 110 A CA -0.161 51.589 52.037 -0.478 0.000 0.773 110 A CB 0.373 19.109 19.000 -0.440 0.000 1.010 110 A HN 0.455 nan 8.150 nan 0.000 0.493 111 V N 0.000 119.722 119.914 -0.320 0.000 2.409 111 V HA 0.000 4.091 4.120 -0.049 0.000 0.244 111 V CA 0.000 62.189 62.300 -0.184 0.000 1.235 111 V CB 0.000 31.729 31.823 -0.156 0.000 1.184 111 V HN 0.000 nan 8.190 nan 0.000 0.556