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 3kd7_1_C DATA FIRST_RESID 7 DATA SEQUENCE NSAEAWKNLG NAYYKQGDYQ KAIEYYQKAL ELDPNNASAW YNLGNAYYKQ DATA SEQUENCE GDYQKAIEYY QKALELDPNN AKAWYRRGNA YYKQGDYQKA IEDYQKALEL DATA SEQUENCE D 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 7 N HA 0.000 nan 4.740 nan 0.000 0.220 7 N C 0.000 175.524 175.510 0.024 0.000 1.280 7 N CA 0.000 53.062 53.050 0.019 0.000 0.885 7 N CB 0.000 38.504 38.487 0.029 0.000 1.341 8 S N 0.811 116.524 115.700 0.021 0.000 2.672 8 S HA 0.844 5.314 4.470 0.001 0.000 0.291 8 S C 0.536 175.176 174.600 0.067 0.000 1.145 8 S CA 0.423 58.638 58.200 0.026 0.000 1.013 8 S CB 2.178 65.361 63.200 -0.027 0.000 1.017 8 S HN 1.175 nan 8.310 nan 0.000 0.487 9 A N 3.130 126.054 122.820 0.173 0.000 2.574 9 A HA -0.311 4.009 4.320 0.001 0.000 0.314 9 A C 1.426 179.100 177.584 0.150 0.000 1.995 9 A CA 1.176 53.309 52.037 0.159 0.000 1.012 9 A CB -2.195 16.861 19.000 0.093 0.000 1.432 9 A HN 0.900 nan 8.150 nan 0.000 0.667 10 E N 0.540 120.787 120.200 0.079 0.000 2.274 10 E HA 0.160 4.510 4.350 0.001 0.000 0.194 10 E C 2.121 178.745 176.600 0.039 0.000 0.996 10 E CA 1.205 57.645 56.400 0.066 0.000 0.840 10 E CB -0.291 29.432 29.700 0.039 0.000 0.772 10 E HN 0.947 nan 8.360 nan 0.000 0.491 11 A N 0.151 122.950 122.820 -0.035 0.000 1.969 11 A HA -0.154 4.166 4.320 0.001 0.000 0.218 11 A C 1.640 179.118 177.584 -0.175 0.000 1.169 11 A CA 0.866 52.806 52.037 -0.162 0.000 0.635 11 A CB -0.870 17.948 19.000 -0.305 0.000 0.810 11 A HN 0.440 nan 8.150 nan 0.000 0.445 12 W N 0.783 122.078 121.300 -0.008 0.000 2.379 12 W HA -0.173 4.487 4.660 0.001 0.000 0.307 12 W C 2.514 179.054 176.519 0.033 0.000 1.200 12 W CA 1.640 58.985 57.345 0.000 0.000 1.297 12 W CB 0.040 29.520 29.460 0.034 0.000 1.140 12 W HN 0.477 nan 8.180 nan 0.000 0.507 13 K N -0.212 120.378 120.400 0.317 0.000 2.062 13 K HA -0.084 4.237 4.320 0.001 0.000 0.205 13 K C 1.649 178.384 176.600 0.224 0.000 1.051 13 K CA 1.627 58.117 56.287 0.337 0.000 0.941 13 K CB -0.812 31.894 32.500 0.343 0.000 0.719 13 K HN -0.050 nan 8.250 nan 0.000 0.440 14 N N 0.985 119.761 118.700 0.126 0.000 2.192 14 N HA -0.156 4.584 4.740 0.001 0.000 0.188 14 N C 1.658 177.177 175.510 0.015 0.000 1.013 14 N CA 1.077 54.165 53.050 0.063 0.000 0.863 14 N CB -0.240 38.252 38.487 0.009 0.000 0.990 14 N HN 0.212 nan 8.380 nan 0.000 0.430 15 L N 0.692 121.894 121.223 -0.035 0.000 2.056 15 L HA 0.063 4.404 4.340 0.001 0.000 0.207 15 L C 2.097 179.008 176.870 0.068 0.000 1.078 15 L CA 1.658 56.439 54.840 -0.098 0.000 0.749 15 L CB -1.074 40.778 42.059 -0.344 0.000 0.901 15 L HN 0.101 nan 8.230 nan 0.000 0.433 16 G N -0.840 107.982 108.800 0.037 0.000 2.408 16 G HA2 -0.272 3.688 3.960 0.001 0.000 0.217 16 G HA3 -0.272 3.688 3.960 0.001 0.000 0.217 16 G C 1.425 176.302 174.900 -0.037 0.000 1.150 16 G CA 0.688 45.689 45.100 -0.165 0.000 0.776 16 G HN 0.429 nan 8.290 nan 0.000 0.542 17 N N 1.323 120.108 118.700 0.142 0.000 2.166 17 N HA -0.076 4.665 4.740 0.001 0.000 0.186 17 N C 2.495 178.121 175.510 0.194 0.000 1.019 17 N CA 1.257 54.454 53.050 0.245 0.000 0.856 17 N CB -0.498 38.109 38.487 0.200 0.000 0.993 17 N HN 0.304 nan 8.380 nan 0.000 0.426 18 A N 0.109 122.981 122.820 0.087 0.000 1.902 18 A HA -0.143 4.178 4.320 0.001 0.000 0.217 18 A C 1.912 179.454 177.584 -0.069 0.000 1.181 18 A CA 1.077 53.098 52.037 -0.026 0.000 0.623 18 A CB -0.904 18.011 19.000 -0.143 0.000 0.818 18 A HN 0.337 nan 8.150 nan 0.000 0.443 19 Y N -2.471 117.832 120.300 0.005 0.000 2.314 19 Y HA -0.172 4.378 4.550 0.001 0.000 0.293 19 Y C 2.259 178.124 175.900 -0.058 0.000 1.129 19 Y CA 1.626 59.708 58.100 -0.030 0.000 1.201 19 Y CB -0.432 38.023 38.460 -0.009 0.000 0.999 19 Y HN 0.515 nan 8.280 nan 0.000 0.541 20 Y N 0.982 121.331 120.300 0.081 0.000 2.200 20 Y HA -0.227 4.323 4.550 0.001 0.000 0.290 20 Y C 2.165 178.082 175.900 0.030 0.000 1.137 20 Y CA 1.487 59.642 58.100 0.093 0.000 1.163 20 Y CB -0.029 38.598 38.460 0.277 0.000 0.988 20 Y HN -0.169 nan 8.280 nan 0.000 0.518 21 K N 0.296 120.833 120.400 0.229 0.000 2.097 21 K HA -0.172 4.148 4.320 0.001 0.000 0.205 21 K C 2.006 178.592 176.600 -0.024 0.000 1.050 21 K CA 1.583 57.953 56.287 0.137 0.000 0.938 21 K CB -0.360 32.219 32.500 0.132 0.000 0.718 21 K HN 0.557 nan 8.250 nan 0.000 0.442 22 Q N -1.088 118.660 119.800 -0.085 0.000 2.046 22 Q HA -0.067 4.274 4.340 0.001 0.000 0.200 22 Q C 1.110 176.993 176.000 -0.196 0.000 0.975 22 Q CA 1.463 57.191 55.803 -0.125 0.000 0.836 22 Q CB 0.246 28.898 28.738 -0.143 0.000 0.896 22 Q HN 0.567 nan 8.270 nan 0.000 0.428 23 G N 0.169 108.752 108.800 -0.363 0.000 2.559 23 G HA2 -0.144 3.817 3.960 0.001 0.000 0.202 23 G HA3 -0.144 3.817 3.960 0.001 0.000 0.202 23 G C -0.566 173.829 174.900 -0.842 0.000 0.992 23 G CA -0.247 44.460 45.100 -0.654 0.000 0.764 23 G HN 0.183 nan 8.290 nan 0.000 0.525 24 D N 0.765 120.889 120.400 -0.461 0.000 2.483 24 D HA 0.388 5.029 4.640 0.001 0.000 0.220 24 D C 1.057 177.204 176.300 -0.255 0.000 1.173 24 D CA -0.500 53.355 54.000 -0.243 0.000 0.964 24 D CB -0.150 40.709 40.800 0.098 0.000 1.046 24 D HN 0.447 nan 8.370 nan 0.000 0.517 25 Y N 0.749 121.018 120.300 -0.052 0.000 2.457 25 Y HA -0.080 4.471 4.550 0.001 0.000 0.292 25 Y C 2.415 178.239 175.900 -0.127 0.000 1.125 25 Y CA 0.109 58.169 58.100 -0.066 0.000 1.254 25 Y CB 0.212 38.614 38.460 -0.097 0.000 1.012 25 Y HN 0.322 nan 8.280 nan 0.000 0.555 26 Q N 1.511 121.292 119.800 -0.031 0.000 2.016 26 Q HA -0.171 4.170 4.340 0.001 0.000 0.200 26 Q C 1.757 177.617 176.000 -0.232 0.000 0.978 26 Q CA 1.550 57.278 55.803 -0.125 0.000 0.833 26 Q CB -0.075 28.598 28.738 -0.109 0.000 0.895 26 Q HN 0.430 nan 8.270 nan 0.000 0.427 27 K N -0.059 120.162 120.400 -0.298 0.000 2.211 27 K HA -0.050 4.271 4.320 0.001 0.000 0.203 27 K C 2.072 178.376 176.600 -0.494 0.000 1.050 27 K CA 0.744 56.709 56.287 -0.536 0.000 0.945 27 K CB -0.082 31.951 32.500 -0.780 0.000 0.732 27 K HN 0.201 nan 8.250 nan 0.000 0.451 28 A N 1.885 124.540 122.820 -0.274 0.000 1.873 28 A HA -0.215 4.105 4.320 0.001 0.000 0.218 28 A C 2.109 179.383 177.584 -0.517 0.000 1.193 28 A CA 1.543 53.386 52.037 -0.323 0.000 0.629 28 A CB -0.710 18.276 19.000 -0.025 0.000 0.826 28 A HN 0.182 nan 8.150 nan 0.000 0.447 29 I N -0.649 119.777 120.570 -0.239 0.000 2.118 29 I HA -0.324 3.846 4.170 0.001 0.000 0.241 29 I C 2.605 178.585 176.117 -0.228 0.000 1.070 29 I CA 1.997 63.197 61.300 -0.165 0.000 1.327 29 I CB -0.454 37.370 38.000 -0.294 0.000 1.034 29 I HN 0.559 nan 8.210 nan 0.000 0.405 30 E N 0.443 120.427 120.200 -0.359 0.000 2.097 30 E HA -0.268 4.082 4.350 0.001 0.000 0.196 30 E C 2.139 178.476 176.600 -0.437 0.000 1.000 30 E CA 1.866 57.993 56.400 -0.454 0.000 0.804 30 E CB -0.080 29.222 29.700 -0.663 0.000 0.740 30 E HN 0.526 nan 8.360 nan 0.000 0.454 31 Y N -1.294 118.874 120.300 -0.220 0.000 2.475 31 Y HA -0.034 4.517 4.550 0.001 0.000 0.289 31 Y C 1.761 177.620 175.900 -0.069 0.000 1.121 31 Y CA 0.618 58.658 58.100 -0.100 0.000 1.257 31 Y CB -0.454 38.002 38.460 -0.007 0.000 1.026 31 Y HN 0.182 nan 8.280 nan 0.000 0.555 32 Y N -0.060 120.258 120.300 0.030 0.000 2.200 32 Y HA -0.258 4.293 4.550 0.001 0.000 0.290 32 Y C 2.396 178.173 175.900 -0.204 0.000 1.137 32 Y CA 0.860 58.909 58.100 -0.085 0.000 1.163 32 Y CB -0.233 38.139 38.460 -0.147 0.000 0.988 32 Y HN 0.102 nan 8.280 nan 0.000 0.518 33 Q N 0.144 119.897 119.800 -0.077 0.000 2.124 33 Q HA -0.192 4.149 4.340 0.001 0.000 0.202 33 Q C 2.213 178.076 176.000 -0.229 0.000 0.977 33 Q CA 1.010 56.708 55.803 -0.175 0.000 0.850 33 Q CB -0.063 28.578 28.738 -0.163 0.000 0.901 33 Q HN 0.177 nan 8.270 nan 0.000 0.429 34 K N 0.344 120.569 120.400 -0.291 0.000 2.148 34 K HA -0.044 4.276 4.320 0.001 0.000 0.204 34 K C 1.838 178.136 176.600 -0.505 0.000 1.050 34 K CA 1.012 56.980 56.287 -0.531 0.000 0.942 34 K CB -0.061 31.881 32.500 -0.930 0.000 0.724 34 K HN 0.169 nan 8.250 nan 0.000 0.446 35 A N 0.860 123.542 122.820 -0.230 0.000 1.897 35 A HA -0.064 4.256 4.320 0.001 0.000 0.215 35 A C 2.175 179.685 177.584 -0.123 0.000 1.181 35 A CA 0.919 52.921 52.037 -0.059 0.000 0.620 35 A CB -0.410 18.657 19.000 0.112 0.000 0.821 35 A HN 0.244 nan 8.150 nan 0.000 0.443 36 L N -0.623 120.470 121.223 -0.217 0.000 2.376 36 L HA -0.102 4.238 4.340 0.001 0.000 0.219 36 L C 2.368 179.145 176.870 -0.154 0.000 1.133 36 L CA 0.728 55.402 54.840 -0.277 0.000 0.816 36 L CB -0.402 41.326 42.059 -0.552 0.000 0.933 36 L HN 0.482 nan 8.230 nan 0.000 0.449 37 E N 0.240 120.346 120.200 -0.158 0.000 2.072 37 E HA -0.188 4.163 4.350 0.001 0.000 0.191 37 E C 2.204 178.763 176.600 -0.068 0.000 0.985 37 E CA 1.124 57.456 56.400 -0.113 0.000 0.801 37 E CB 0.055 29.658 29.700 -0.163 0.000 0.750 37 E HN 0.502 nan 8.360 nan 0.000 0.452 38 L N -0.096 121.085 121.223 -0.070 0.000 2.221 38 L HA 0.049 4.390 4.340 0.001 0.000 0.202 38 L C 0.823 177.703 176.870 0.018 0.000 1.074 38 L CA 0.401 55.234 54.840 -0.011 0.000 0.795 38 L CB 0.346 42.417 42.059 0.020 0.000 0.960 38 L HN -0.052 nan 8.230 nan 0.000 0.458 39 D N -0.406 120.002 120.400 0.013 0.000 2.432 39 D HA 0.203 4.843 4.640 0.001 0.000 0.265 39 D C -2.008 174.311 176.300 0.033 0.000 1.160 39 D CA -1.977 52.046 54.000 0.037 0.000 0.911 39 D CB 1.342 42.173 40.800 0.052 0.000 1.052 39 D HN -0.123 nan 8.370 nan 0.000 0.508 40 P HA 0.054 nan 4.420 nan 0.000 0.233 40 P C 0.647 178.164 177.300 0.361 0.000 1.167 40 P CA 0.350 63.567 63.100 0.195 0.000 0.770 40 P CB 0.395 32.224 31.700 0.216 0.000 0.837 41 N N -0.758 118.078 118.700 0.226 0.000 2.336 41 N HA -0.008 4.733 4.740 0.001 0.000 0.189 41 N C 0.334 175.975 175.510 0.217 0.000 1.113 41 N CA 0.248 53.431 53.050 0.221 0.000 0.858 41 N CB -0.682 37.884 38.487 0.131 0.000 0.970 41 N HN 0.045 nan 8.380 nan 0.000 0.471 42 N N 1.257 120.068 118.700 0.186 0.000 2.400 42 N HA 0.115 4.855 4.740 0.001 0.000 0.267 42 N C 0.840 176.491 175.510 0.235 0.000 1.208 42 N CA -0.102 53.032 53.050 0.139 0.000 0.951 42 N CB 0.715 39.235 38.487 0.054 0.000 1.227 42 N HN 0.074 nan 8.380 nan 0.000 0.488 43 A N 2.735 125.694 122.820 0.232 0.000 1.969 43 A HA -0.131 4.190 4.320 0.001 0.000 0.218 43 A C 2.234 179.953 177.584 0.226 0.000 1.169 43 A CA 1.622 53.818 52.037 0.264 0.000 0.635 43 A CB -0.684 18.398 19.000 0.137 0.000 0.810 43 A HN 0.655 nan 8.150 nan 0.000 0.445 44 S N -0.243 115.540 115.700 0.137 0.000 2.382 44 S HA -0.069 4.401 4.470 0.001 0.000 0.228 44 S C 2.151 176.810 174.600 0.098 0.000 1.027 44 S CA 1.630 59.901 58.200 0.119 0.000 0.991 44 S CB -0.452 62.793 63.200 0.076 0.000 0.823 44 S HN 0.807 nan 8.310 nan 0.000 0.469 45 A N 0.235 123.065 122.820 0.015 0.000 1.873 45 A HA -0.039 4.281 4.320 0.001 0.000 0.215 45 A C 1.874 179.314 177.584 -0.240 0.000 1.186 45 A CA 1.390 53.330 52.037 -0.163 0.000 0.616 45 A CB -1.283 17.586 19.000 -0.219 0.000 0.823 45 A HN 0.795 nan 8.150 nan 0.000 0.442 46 W N -1.593 119.691 121.300 -0.028 0.000 2.358 46 W HA -0.183 4.477 4.660 0.001 0.000 0.303 46 W C 2.198 178.697 176.519 -0.032 0.000 1.208 46 W CA 1.309 58.650 57.345 -0.007 0.000 1.274 46 W CB -0.640 28.864 29.460 0.073 0.000 1.138 46 W HN 0.551 nan 8.180 nan 0.000 0.515 47 Y N 1.873 122.260 120.300 0.145 0.000 2.145 47 Y HA -0.272 4.278 4.550 0.001 0.000 0.286 47 Y C 2.147 178.014 175.900 -0.056 0.000 1.145 47 Y CA 2.070 60.244 58.100 0.123 0.000 1.148 47 Y CB -0.851 37.682 38.460 0.123 0.000 0.981 47 Y HN -0.135 nan 8.280 nan 0.000 0.507 48 N N 0.345 118.850 118.700 -0.324 0.000 2.244 48 N HA -0.150 4.591 4.740 0.001 0.000 0.183 48 N C 1.797 176.794 175.510 -0.855 0.000 1.016 48 N CA 1.228 53.866 53.050 -0.687 0.000 0.866 48 N CB -0.453 37.571 38.487 -0.772 0.000 0.980 48 N HN 0.379 nan 8.380 nan 0.000 0.430 49 L N 1.218 121.992 121.223 -0.748 0.000 2.093 49 L HA 0.050 4.390 4.340 0.001 0.000 0.208 49 L C 2.136 178.842 176.870 -0.273 0.000 1.085 49 L CA 1.427 55.968 54.840 -0.498 0.000 0.755 49 L CB -1.112 40.661 42.059 -0.476 0.000 0.904 49 L HN 0.101 nan 8.230 nan 0.000 0.435 50 G N -0.843 107.713 108.800 -0.406 0.000 2.432 50 G HA2 -0.283 3.677 3.960 0.001 0.000 0.219 50 G HA3 -0.283 3.677 3.960 0.001 0.000 0.219 50 G C 1.475 176.016 174.900 -0.597 0.000 1.135 50 G CA 0.709 45.338 45.100 -0.786 0.000 0.767 50 G HN 0.428 nan 8.290 nan 0.000 0.550 51 N N 1.132 119.600 118.700 -0.386 0.000 2.142 51 N HA -0.051 4.690 4.740 0.001 0.000 0.186 51 N C 2.573 178.214 175.510 0.218 0.000 1.023 51 N CA 1.200 54.231 53.050 -0.031 0.000 0.852 51 N CB -0.393 37.949 38.487 -0.243 0.000 0.998 51 N HN 0.300 nan 8.380 nan 0.000 0.424 52 A N 0.419 123.344 122.820 0.175 0.000 1.877 52 A HA -0.129 4.192 4.320 0.001 0.000 0.216 52 A C 1.941 179.472 177.584 -0.088 0.000 1.186 52 A CA 1.061 53.199 52.037 0.169 0.000 0.620 52 A CB -1.015 18.100 19.000 0.192 0.000 0.822 52 A HN 0.336 nan 8.150 nan 0.000 0.443 53 Y N -2.465 117.826 120.300 -0.015 0.000 2.293 53 Y HA -0.219 4.332 4.550 0.001 0.000 0.291 53 Y C 2.320 178.162 175.900 -0.096 0.000 1.137 53 Y CA 1.702 59.768 58.100 -0.056 0.000 1.202 53 Y CB -0.384 38.069 38.460 -0.012 0.000 0.990 53 Y HN 0.518 nan 8.280 nan 0.000 0.537 54 Y N 0.822 121.138 120.300 0.026 0.000 2.163 54 Y HA -0.220 4.331 4.550 0.001 0.000 0.288 54 Y C 2.285 178.144 175.900 -0.069 0.000 1.136 54 Y CA 1.613 59.742 58.100 0.049 0.000 1.147 54 Y CB -0.122 38.468 38.460 0.217 0.000 0.987 54 Y HN -0.146 nan 8.280 nan 0.000 0.509 55 K N 0.378 120.762 120.400 -0.027 0.000 2.283 55 K HA -0.117 4.203 4.320 0.001 0.000 0.202 55 K C 2.002 178.325 176.600 -0.461 0.000 1.048 55 K CA 1.260 57.350 56.287 -0.329 0.000 0.948 55 K CB -0.082 31.956 32.500 -0.769 0.000 0.742 55 K HN 0.484 nan 8.250 nan 0.000 0.458 56 Q N -1.864 117.708 119.800 -0.380 0.000 2.187 56 Q HA 0.049 4.389 4.340 0.001 0.000 0.199 56 Q C 0.932 176.756 176.000 -0.292 0.000 0.957 56 Q CA 1.121 56.767 55.803 -0.263 0.000 0.857 56 Q CB 0.371 29.012 28.738 -0.162 0.000 0.929 56 Q HN 0.505 nan 8.270 nan 0.000 0.453 57 G N 1.088 109.595 108.800 -0.488 0.000 2.211 57 G HA2 -0.203 3.757 3.960 0.001 0.000 0.201 57 G HA3 -0.203 3.757 3.960 0.001 0.000 0.201 57 G C -0.262 174.049 174.900 -0.981 0.000 0.997 57 G CA 0.034 44.644 45.100 -0.817 0.000 0.652 57 G HN 0.323 nan 8.290 nan 0.000 0.500 58 D N 0.485 120.578 120.400 -0.512 0.000 2.470 58 D HA 0.443 5.084 4.640 0.001 0.000 0.226 58 D C 1.184 177.333 176.300 -0.251 0.000 1.196 58 D CA -0.521 53.312 54.000 -0.278 0.000 0.979 58 D CB -0.343 40.455 40.800 -0.004 0.000 1.059 58 D HN 0.451 nan 8.370 nan 0.000 0.515 59 Y N 1.454 121.745 120.300 -0.015 0.000 2.420 59 Y HA -0.099 4.452 4.550 0.001 0.000 0.292 59 Y C 2.191 178.073 175.900 -0.029 0.000 1.119 59 Y CA 0.089 58.193 58.100 0.006 0.000 1.229 59 Y CB 0.079 38.532 38.460 -0.013 0.000 1.026 59 Y HN 0.290 nan 8.280 nan 0.000 0.554 60 Q N 0.970 120.807 119.800 0.062 0.000 2.030 60 Q HA -0.190 4.151 4.340 0.001 0.000 0.204 60 Q C 1.977 177.911 176.000 -0.110 0.000 0.986 60 Q CA 1.757 57.547 55.803 -0.022 0.000 0.843 60 Q CB -0.194 28.520 28.738 -0.040 0.000 0.904 60 Q HN 0.336 nan 8.270 nan 0.000 0.420 61 K N -0.358 119.938 120.400 -0.173 0.000 2.155 61 K HA 0.046 4.366 4.320 0.001 0.000 0.203 61 K C 2.039 178.537 176.600 -0.169 0.000 1.052 61 K CA 0.739 56.832 56.287 -0.323 0.000 0.948 61 K CB -0.100 32.058 32.500 -0.571 0.000 0.728 61 K HN 0.198 nan 8.250 nan 0.000 0.448 62 A N 1.722 124.531 122.820 -0.019 0.000 1.883 62 A HA -0.187 4.133 4.320 0.001 0.000 0.217 62 A C 2.086 179.654 177.584 -0.026 0.000 1.186 62 A CA 1.421 53.466 52.037 0.013 0.000 0.624 62 A CB -0.633 18.508 19.000 0.234 0.000 0.822 62 A HN 0.176 nan 8.150 nan 0.000 0.444 63 I N -0.572 120.004 120.570 0.009 0.000 2.208 63 I HA -0.294 3.877 4.170 0.001 0.000 0.245 63 I C 2.563 178.612 176.117 -0.113 0.000 1.097 63 I CA 1.884 63.138 61.300 -0.077 0.000 1.363 63 I CB -0.347 37.500 38.000 -0.254 0.000 1.051 63 I HN 0.549 nan 8.210 nan 0.000 0.413 64 E N 0.436 120.503 120.200 -0.222 0.000 2.085 64 E HA -0.251 4.099 4.350 0.001 0.000 0.194 64 E C 2.163 178.531 176.600 -0.385 0.000 0.994 64 E CA 1.719 57.896 56.400 -0.371 0.000 0.801 64 E CB -0.064 29.282 29.700 -0.591 0.000 0.743 64 E HN 0.510 nan 8.360 nan 0.000 0.453 65 Y N -1.216 119.027 120.300 -0.094 0.000 2.365 65 Y HA -0.053 4.497 4.550 0.001 0.000 0.293 65 Y C 1.901 177.799 175.900 -0.004 0.000 1.119 65 Y CA 0.861 58.963 58.100 0.003 0.000 1.203 65 Y CB -0.496 37.992 38.460 0.045 0.000 1.026 65 Y HN 0.154 nan 8.280 nan 0.000 0.549 66 Y N 0.007 120.371 120.300 0.107 0.000 2.224 66 Y HA -0.314 4.237 4.550 0.001 0.000 0.289 66 Y C 2.693 178.528 175.900 -0.108 0.000 1.146 66 Y CA 1.247 59.356 58.100 0.015 0.000 1.182 66 Y CB -0.170 38.265 38.460 -0.042 0.000 0.983 66 Y HN 0.159 nan 8.280 nan 0.000 0.524 67 Q N 0.625 120.423 119.800 -0.004 0.000 2.084 67 Q HA -0.235 4.105 4.340 0.001 0.000 0.202 67 Q C 1.844 177.720 176.000 -0.206 0.000 0.978 67 Q CA 1.464 57.188 55.803 -0.132 0.000 0.844 67 Q CB 0.029 28.692 28.738 -0.126 0.000 0.898 67 Q HN 0.185 nan 8.270 nan 0.000 0.426 68 K N -0.270 119.964 120.400 -0.276 0.000 2.280 68 K HA -0.060 4.261 4.320 0.001 0.000 0.202 68 K C 1.456 177.827 176.600 -0.380 0.000 1.047 68 K CA 1.042 56.996 56.287 -0.556 0.000 0.942 68 K CB -0.047 31.735 32.500 -1.196 0.000 0.739 68 K HN 0.297 nan 8.250 nan 0.000 0.457 69 A N -0.272 122.501 122.820 -0.079 0.000 1.984 69 A HA 0.068 4.388 4.320 0.001 0.000 0.214 69 A C 1.861 179.399 177.584 -0.078 0.000 1.173 69 A CA 0.575 52.641 52.037 0.048 0.000 0.673 69 A CB -0.210 18.931 19.000 0.235 0.000 0.830 69 A HN 0.170 nan 8.150 nan 0.000 0.453 70 L N -0.692 120.412 121.223 -0.199 0.000 2.131 70 L HA -0.089 4.252 4.340 0.001 0.000 0.206 70 L C 2.271 179.040 176.870 -0.169 0.000 1.087 70 L CA 1.169 55.814 54.840 -0.325 0.000 0.767 70 L CB -0.464 41.187 42.059 -0.681 0.000 0.917 70 L HN 0.389 nan 8.230 nan 0.000 0.441 71 E N 0.118 120.225 120.200 -0.156 0.000 2.268 71 E HA -0.132 4.218 4.350 0.001 0.000 0.195 71 E C 2.121 178.680 176.600 -0.068 0.000 0.995 71 E CA 0.800 57.139 56.400 -0.102 0.000 0.836 71 E CB 0.108 29.725 29.700 -0.139 0.000 0.763 71 E HN 0.471 nan 8.360 nan 0.000 0.491 72 L N -0.192 120.990 121.223 -0.069 0.000 2.357 72 L HA 0.118 4.459 4.340 0.001 0.000 0.211 72 L C 0.454 177.329 176.870 0.008 0.000 1.075 72 L CA 0.261 55.093 54.840 -0.015 0.000 0.830 72 L CB 0.659 42.729 42.059 0.019 0.000 0.996 72 L HN -0.041 nan 8.230 nan 0.000 0.467 73 D N -0.366 120.030 120.400 -0.007 0.000 2.330 73 D HA 0.170 4.810 4.640 0.001 0.000 0.249 73 D C -2.019 174.284 176.300 0.004 0.000 1.306 73 D CA -1.649 52.355 54.000 0.007 0.000 0.956 73 D CB 1.480 42.282 40.800 0.004 0.000 1.261 73 D HN -0.148 nan 8.370 nan 0.000 0.544 74 P HA 0.040 nan 4.420 nan 0.000 0.245 74 P C 0.500 177.980 177.300 0.300 0.000 1.212 74 P CA 0.245 63.468 63.100 0.204 0.000 0.774 74 P CB 0.572 32.406 31.700 0.224 0.000 0.999 75 N N -0.197 118.596 118.700 0.155 0.000 2.424 75 N HA -0.033 4.707 4.740 0.001 0.000 0.178 75 N C 0.663 176.242 175.510 0.115 0.000 1.060 75 N CA 0.329 53.459 53.050 0.134 0.000 0.901 75 N CB -0.891 37.638 38.487 0.069 0.000 0.979 75 N HN 0.054 nan 8.380 nan 0.000 0.451 76 N N 1.563 120.300 118.700 0.062 0.000 2.410 76 N HA 0.075 4.815 4.740 0.001 0.000 0.281 76 N C 0.776 176.336 175.510 0.083 0.000 1.241 76 N CA -0.091 52.947 53.050 -0.019 0.000 0.998 76 N CB 0.374 38.771 38.487 -0.149 0.000 1.376 76 N HN 0.108 nan 8.380 nan 0.000 0.490 77 A N 4.219 127.123 122.820 0.139 0.000 1.969 77 A HA -0.125 4.195 4.320 0.001 0.000 0.218 77 A C 1.988 179.686 177.584 0.191 0.000 1.169 77 A CA 1.146 53.324 52.037 0.234 0.000 0.635 77 A CB -0.175 18.897 19.000 0.120 0.000 0.810 77 A HN 0.684 nan 8.150 nan 0.000 0.445 78 K N -0.211 120.225 120.400 0.061 0.000 2.147 78 K HA -0.062 4.258 4.320 0.001 0.000 0.205 78 K C 2.202 178.890 176.600 0.146 0.000 1.049 78 K CA 1.038 57.386 56.287 0.102 0.000 0.936 78 K CB -0.262 32.220 32.500 -0.030 0.000 0.722 78 K HN 0.466 nan 8.250 nan 0.000 0.446 79 A N 0.490 123.305 122.820 -0.008 0.000 1.897 79 A HA -0.122 4.199 4.320 0.001 0.000 0.215 79 A C 1.783 179.277 177.584 -0.150 0.000 1.181 79 A CA 0.812 52.827 52.037 -0.037 0.000 0.620 79 A CB -0.808 18.144 19.000 -0.079 0.000 0.821 79 A HN 0.412 nan 8.150 nan 0.000 0.443 80 W N -1.384 119.913 121.300 -0.004 0.000 2.338 80 W HA -0.212 4.448 4.660 0.001 0.000 0.304 80 W C 2.198 178.725 176.519 0.014 0.000 1.212 80 W CA 1.419 58.774 57.345 0.016 0.000 1.264 80 W CB -0.478 29.007 29.460 0.042 0.000 1.142 80 W HN 0.572 nan 8.180 nan 0.000 0.512 81 Y N 1.126 121.512 120.300 0.144 0.000 2.133 81 Y HA -0.176 4.374 4.550 0.001 0.000 0.287 81 Y C 2.352 178.210 175.900 -0.071 0.000 1.134 81 Y CA 1.772 59.899 58.100 0.044 0.000 1.133 81 Y CB -0.709 37.765 38.460 0.023 0.000 0.987 81 Y HN -0.196 nan 8.280 nan 0.000 0.502 82 R N -0.187 120.022 120.500 -0.485 0.000 2.148 82 R HA -0.053 4.288 4.340 0.001 0.000 0.223 82 R C 2.489 178.331 176.300 -0.764 0.000 1.088 82 R CA 1.045 56.651 56.100 -0.823 0.000 0.985 82 R CB -0.237 29.599 30.300 -0.774 0.000 0.880 82 R HN 0.316 nan 8.270 nan 0.000 0.451 83 R N 0.342 120.449 120.500 -0.654 0.000 2.115 83 R HA -0.063 4.277 4.340 0.001 0.000 0.226 83 R C 2.148 178.392 176.300 -0.093 0.000 1.100 83 R CA 1.196 57.108 56.100 -0.314 0.000 0.980 83 R CB -0.247 29.943 30.300 -0.184 0.000 0.875 83 R HN 0.268 nan 8.270 nan 0.000 0.445 84 G N 0.959 109.771 108.800 0.019 0.000 2.446 84 G HA2 -0.302 3.658 3.960 0.001 0.000 0.217 84 G HA3 -0.302 3.658 3.960 0.001 0.000 0.217 84 G C 1.124 176.089 174.900 0.108 0.000 1.168 84 G CA 0.874 46.075 45.100 0.169 0.000 0.771 84 G HN 0.319 nan 8.290 nan 0.000 0.551 85 N N 1.282 119.917 118.700 -0.107 0.000 2.104 85 N HA -0.071 4.670 4.740 0.001 0.000 0.190 85 N C 2.413 178.019 175.510 0.161 0.000 1.024 85 N CA 1.355 54.395 53.050 -0.016 0.000 0.853 85 N CB -0.577 37.774 38.487 -0.227 0.000 1.008 85 N HN 0.333 nan 8.380 nan 0.000 0.424 86 A N -0.087 122.817 122.820 0.141 0.000 1.933 86 A HA -0.121 4.200 4.320 0.001 0.000 0.218 86 A C 1.959 179.520 177.584 -0.038 0.000 1.175 86 A CA 0.980 53.102 52.037 0.141 0.000 0.628 86 A CB -0.910 18.236 19.000 0.244 0.000 0.814 86 A HN 0.395 nan 8.150 nan 0.000 0.444 87 Y N -2.602 117.735 120.300 0.061 0.000 2.242 87 Y HA -0.237 4.313 4.550 0.001 0.000 0.291 87 Y C 2.365 178.229 175.900 -0.060 0.000 1.137 87 Y CA 1.520 59.623 58.100 0.004 0.000 1.181 87 Y CB -0.331 38.156 38.460 0.045 0.000 0.989 87 Y HN 0.504 nan 8.280 nan 0.000 0.527 88 Y N 1.238 121.580 120.300 0.070 0.000 2.200 88 Y HA -0.217 4.334 4.550 0.001 0.000 0.290 88 Y C 2.116 177.968 175.900 -0.081 0.000 1.137 88 Y CA 1.419 59.548 58.100 0.049 0.000 1.163 88 Y CB -0.100 38.442 38.460 0.136 0.000 0.988 88 Y HN -0.152 nan 8.280 nan 0.000 0.518 89 K N 0.168 120.488 120.400 -0.133 0.000 2.148 89 K HA -0.158 4.163 4.320 0.001 0.000 0.204 89 K C 1.918 178.286 176.600 -0.386 0.000 1.050 89 K CA 1.375 57.428 56.287 -0.390 0.000 0.942 89 K CB -0.273 31.638 32.500 -0.980 0.000 0.724 89 K HN 0.555 nan 8.250 nan 0.000 0.446 90 Q N -0.724 118.891 119.800 -0.309 0.000 2.378 90 Q HA -0.035 4.306 4.340 0.001 0.000 0.205 90 Q C 0.861 176.696 176.000 -0.274 0.000 0.954 90 Q CA 0.859 56.551 55.803 -0.186 0.000 0.901 90 Q CB 0.319 29.020 28.738 -0.062 0.000 0.981 90 Q HN 0.568 nan 8.270 nan 0.000 0.483 91 G N 1.243 109.727 108.800 -0.527 0.000 2.176 91 G HA2 -0.208 3.752 3.960 0.001 0.000 0.232 91 G HA3 -0.208 3.752 3.960 0.001 0.000 0.232 91 G C -0.060 174.244 174.900 -0.993 0.000 0.986 91 G CA 0.131 44.681 45.100 -0.917 0.000 0.643 91 G HN 0.341 nan 8.290 nan 0.000 0.522 92 D N 0.424 120.509 120.400 -0.526 0.000 2.551 92 D HA 0.334 4.974 4.640 0.001 0.000 0.223 92 D C 1.244 177.401 176.300 -0.237 0.000 1.144 92 D CA -0.434 53.396 54.000 -0.284 0.000 1.025 92 D CB -0.447 40.316 40.800 -0.060 0.000 1.085 92 D HN 0.511 nan 8.370 nan 0.000 0.506 93 Y N 0.603 120.900 120.300 -0.006 0.000 2.373 93 Y HA -0.119 4.432 4.550 0.001 0.000 0.293 93 Y C 2.498 178.405 175.900 0.012 0.000 1.129 93 Y CA 0.151 58.272 58.100 0.035 0.000 1.226 93 Y CB 0.238 38.714 38.460 0.027 0.000 1.000 93 Y HN 0.241 nan 8.280 nan 0.000 0.549 94 Q N 1.061 120.908 119.800 0.079 0.000 2.030 94 Q HA -0.192 4.148 4.340 0.001 0.000 0.204 94 Q C 1.934 177.897 176.000 -0.062 0.000 0.986 94 Q CA 1.594 57.402 55.803 0.008 0.000 0.843 94 Q CB -0.267 28.453 28.738 -0.030 0.000 0.904 94 Q HN 0.503 nan 8.270 nan 0.000 0.420 95 K N 0.012 120.287 120.400 -0.208 0.000 2.217 95 K HA 0.017 4.337 4.320 0.001 0.000 0.202 95 K C 2.028 178.512 176.600 -0.194 0.000 1.051 95 K CA 0.707 56.746 56.287 -0.414 0.000 0.952 95 K CB -0.030 31.787 32.500 -1.139 0.000 0.736 95 K HN 0.115 nan 8.250 nan 0.000 0.453 96 A N 1.731 124.559 122.820 0.015 0.000 1.877 96 A HA -0.168 4.152 4.320 0.001 0.000 0.216 96 A C 2.097 179.781 177.584 0.167 0.000 1.186 96 A CA 1.291 53.463 52.037 0.226 0.000 0.620 96 A CB -0.564 18.646 19.000 0.350 0.000 0.822 96 A HN 0.144 nan 8.150 nan 0.000 0.443 97 I N -0.693 119.949 120.570 0.121 0.000 2.076 97 I HA -0.314 3.857 4.170 0.001 0.000 0.237 97 I C 2.597 178.738 176.117 0.040 0.000 1.059 97 I CA 2.005 63.351 61.300 0.077 0.000 1.317 97 I CB -0.489 37.544 38.000 0.055 0.000 1.037 97 I HN 0.531 nan 8.210 nan 0.000 0.398 98 E N 0.917 121.123 120.200 0.011 0.000 2.086 98 E HA -0.317 4.034 4.350 0.001 0.000 0.200 98 E C 1.693 178.280 176.600 -0.021 0.000 1.012 98 E CA 2.208 58.594 56.400 -0.023 0.000 0.812 98 E CB 0.008 29.689 29.700 -0.032 0.000 0.743 98 E HN 0.428 nan 8.360 nan 0.000 0.453 99 D N -1.318 119.148 120.400 0.110 0.000 2.084 99 D HA -0.187 4.454 4.640 0.001 0.000 0.196 99 D C 2.062 178.454 176.300 0.154 0.000 0.985 99 D CA 2.041 56.197 54.000 0.258 0.000 0.826 99 D CB -0.821 40.251 40.800 0.454 0.000 0.978 99 D HN 0.449 nan 8.370 nan 0.000 0.456 100 Y N 0.747 121.133 120.300 0.144 0.000 2.274 100 Y HA -0.155 4.396 4.550 0.001 0.000 0.290 100 Y C 2.372 178.296 175.900 0.041 0.000 1.145 100 Y CA 1.773 59.952 58.100 0.131 0.000 1.203 100 Y CB -1.161 37.379 38.460 0.133 0.000 0.984 100 Y HN 0.081 nan 8.280 nan 0.000 0.533 101 Q N -0.945 118.847 119.800 -0.014 0.000 2.119 101 Q HA -0.188 4.153 4.340 0.001 0.000 0.201 101 Q C 2.232 178.143 176.000 -0.148 0.000 0.972 101 Q CA 1.579 57.342 55.803 -0.067 0.000 0.847 101 Q CB -0.071 28.625 28.738 -0.070 0.000 0.903 101 Q HN 0.632 nan 8.270 nan 0.000 0.433 102 K N 0.338 120.578 120.400 -0.267 0.000 2.228 102 K HA 0.002 4.323 4.320 0.001 0.000 0.202 102 K C 1.631 177.991 176.600 -0.400 0.000 1.051 102 K CA 0.913 56.892 56.287 -0.514 0.000 0.960 102 K CB -0.048 31.764 32.500 -1.146 0.000 0.743 102 K HN 0.173 nan 8.250 nan 0.000 0.458 103 A N -0.011 122.715 122.820 -0.156 0.000 1.968 103 A HA 0.002 4.323 4.320 0.001 0.000 0.217 103 A C 1.860 179.438 177.584 -0.011 0.000 1.169 103 A CA 0.993 53.046 52.037 0.026 0.000 0.638 103 A CB -0.335 18.780 19.000 0.192 0.000 0.812 103 A HN 0.262 nan 8.150 nan 0.000 0.446 104 L N -1.204 119.996 121.223 -0.039 0.000 2.375 104 L HA 0.017 4.358 4.340 0.001 0.000 0.215 104 L C 2.192 179.030 176.870 -0.054 0.000 1.108 104 L CA 0.570 55.385 54.840 -0.041 0.000 0.830 104 L CB -0.293 41.745 42.059 -0.035 0.000 0.959 104 L HN 0.368 nan 8.230 nan 0.000 0.457 105 E N 0.391 120.543 120.200 -0.079 0.000 2.268 105 E HA -0.156 4.195 4.350 0.001 0.000 0.195 105 E C 2.156 178.719 176.600 -0.062 0.000 0.995 105 E CA 0.900 57.253 56.400 -0.079 0.000 0.836 105 E CB 0.073 29.706 29.700 -0.112 0.000 0.763 105 E HN 0.476 nan 8.360 nan 0.000 0.491 106 L N 0.491 121.680 121.223 -0.056 0.000 2.202 106 L HA 0.000 4.341 4.340 0.001 0.000 0.205 106 L C 1.084 177.943 176.870 -0.017 0.000 1.083 106 L CA 0.264 55.088 54.840 -0.026 0.000 0.790 106 L CB -0.024 42.036 42.059 0.002 0.000 0.942 106 L HN 0.015 nan 8.230 nan 0.000 0.452 107 D N 0.000 120.387 120.400 -0.022 0.000 6.856 107 D HA 0.000 4.640 4.640 0.001 0.000 0.175 107 D CA 0.000 53.986 54.000 -0.023 0.000 0.868 107 D CB 0.000 40.781 40.800 -0.033 0.000 0.688 107 D HN 0.000 nan 8.370 nan 0.000 0.683