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 2w2w_1_A DATA FIRST_RESID 7 DATA SEQUENCE KQQGELYMWD SIDQKWTRHF CAIADAKLSF SDDIEQTMEE DNPLGSLCRG DATA SEQUENCE ILDLNTYNVV KAPQGKNQKS FVFILEPKQQ GDPPVEFATD KVEELFEWFQ DATA SEQUENCE SIREITWK 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 K HA 0.000 nan 4.320 nan 0.000 0.191 7 K C 0.000 176.506 176.600 -0.157 0.000 0.988 7 K CA 0.000 56.228 56.287 -0.098 0.000 0.838 7 K CB 0.000 32.467 32.500 -0.055 0.000 1.064 8 Q N 2.083 121.746 119.800 -0.228 0.000 2.290 8 Q HA 0.639 5.022 4.340 0.070 0.000 0.259 8 Q C -0.473 175.289 176.000 -0.396 0.000 0.941 8 Q CA -0.222 55.334 55.803 -0.413 0.000 0.912 8 Q CB 1.250 29.631 28.738 -0.594 0.000 1.244 8 Q HN 0.805 nan 8.270 nan 0.000 0.441 9 Q N 2.364 121.938 119.800 -0.376 0.000 2.574 9 Q HA 0.613 4.996 4.340 0.070 0.000 0.265 9 Q C -1.717 174.271 176.000 -0.020 0.000 0.975 9 Q CA -0.056 55.645 55.803 -0.170 0.000 0.923 9 Q CB 0.888 29.565 28.738 -0.102 0.000 1.518 9 Q HN 0.842 nan 8.270 nan 0.000 0.401 10 G N 1.744 110.582 108.800 0.064 0.000 2.340 10 G HA2 0.350 4.352 3.960 0.070 0.000 0.299 10 G HA3 0.350 4.352 3.960 0.070 0.000 0.299 10 G C -1.635 173.306 174.900 0.069 0.000 1.291 10 G CA -0.142 45.049 45.100 0.150 0.000 0.841 10 G HN 0.844 nan 8.290 nan 0.000 0.500 11 E N -0.684 119.598 120.200 0.137 0.000 2.343 11 E HA 0.689 5.081 4.350 0.070 0.000 0.269 11 E C -0.654 175.907 176.600 -0.066 0.000 1.047 11 E CA -0.578 55.860 56.400 0.063 0.000 0.874 11 E CB 1.324 31.058 29.700 0.057 0.000 1.033 11 E HN 0.463 nan 8.360 nan 0.000 0.409 12 L N 2.245 123.395 121.223 -0.122 0.000 2.415 12 L HA 0.429 4.811 4.340 0.070 0.000 0.256 12 L C -1.091 175.708 176.870 -0.120 0.000 1.010 12 L CA -1.308 53.420 54.840 -0.186 0.000 0.826 12 L CB 1.721 43.608 42.059 -0.287 0.000 1.405 12 L HN 0.690 nan 8.230 nan 0.000 0.410 13 Y N 1.026 121.347 120.300 0.035 0.000 2.310 13 Y HA 0.549 5.141 4.550 0.069 0.000 0.326 13 Y C 0.219 176.239 175.900 0.200 0.000 1.151 13 Y CA -0.278 57.901 58.100 0.131 0.000 1.195 13 Y CB 1.632 40.037 38.460 -0.091 0.000 1.210 13 Y HN 0.302 nan 8.280 nan 0.000 0.483 14 M N 2.689 122.530 119.600 0.403 0.000 2.530 14 M HA 0.186 4.708 4.480 0.070 0.000 0.307 14 M C -1.280 175.149 176.300 0.215 0.000 1.161 14 M CA -0.546 54.772 55.300 0.030 0.000 0.903 14 M CB 2.500 34.715 32.600 -0.642 0.000 1.711 14 M HN 0.708 nan 8.290 nan 0.000 0.451 15 W N 3.787 124.879 121.300 -0.347 0.000 2.332 15 W HA 0.215 4.915 4.660 0.067 0.000 0.306 15 W C -1.026 175.231 176.519 -0.436 0.000 1.149 15 W CA -0.173 56.760 57.345 -0.687 0.000 1.271 15 W CB 0.782 29.655 29.460 -0.978 0.000 1.243 15 W HN 0.565 nan 8.180 nan 0.000 0.459 16 D N 3.702 123.594 120.400 -0.846 0.000 2.380 16 D HA 0.042 4.724 4.640 0.070 0.000 0.230 16 D C 1.210 176.855 176.300 -1.093 0.000 1.154 16 D CA -0.030 53.529 54.000 -0.734 0.000 0.859 16 D CB 1.270 41.816 40.800 -0.424 0.000 1.045 16 D HN 0.329 nan 8.370 nan 0.000 0.495 17 S N 2.813 118.034 115.700 -0.799 0.000 2.603 17 S HA -0.089 4.423 4.470 0.070 0.000 0.229 17 S C 1.532 175.889 174.600 -0.406 0.000 0.972 17 S CA -0.010 57.822 58.200 -0.615 0.000 0.935 17 S CB 0.033 63.080 63.200 -0.254 0.000 0.769 17 S HN 0.432 nan 8.310 nan 0.000 0.536 18 I N 2.877 123.215 120.570 -0.386 0.000 2.731 18 I HA 0.077 4.289 4.170 0.070 0.000 0.235 18 I C 1.489 177.452 176.117 -0.256 0.000 1.064 18 I CA 0.521 61.671 61.300 -0.250 0.000 1.439 18 I CB -0.720 37.172 38.000 -0.180 0.000 1.255 18 I HN 0.115 nan 8.210 nan 0.000 0.446 19 D N 1.316 121.549 120.400 -0.279 0.000 2.392 19 D HA -0.089 4.593 4.640 0.070 0.000 0.228 19 D C 0.339 176.458 176.300 -0.301 0.000 1.003 19 D CA 0.287 54.148 54.000 -0.231 0.000 0.917 19 D CB -0.174 40.518 40.800 -0.181 0.000 0.890 19 D HN 0.346 nan 8.370 nan 0.000 0.532 20 Q N -0.330 119.169 119.800 -0.503 0.000 2.435 20 Q HA -0.236 4.146 4.340 0.070 0.000 0.312 20 Q C 0.004 175.704 176.000 -0.500 0.000 1.333 20 Q CA 0.967 56.419 55.803 -0.585 0.000 0.883 20 Q CB -1.868 26.777 28.738 -0.155 0.000 1.170 20 Q HN 0.590 nan 8.270 nan 0.000 0.443 21 K N -2.033 117.950 120.400 -0.695 0.000 2.512 21 K HA 0.617 4.979 4.320 0.070 0.000 0.263 21 K C -1.138 175.356 176.600 -0.177 0.000 0.966 21 K CA -0.985 55.174 56.287 -0.213 0.000 0.851 21 K CB 1.206 33.673 32.500 -0.055 0.000 1.395 21 K HN -0.012 nan 8.250 nan 0.000 0.440 22 W N 1.744 123.173 121.300 0.215 0.000 2.316 22 W HA 0.322 5.022 4.660 0.067 0.000 0.321 22 W C -0.125 176.530 176.519 0.226 0.000 1.203 22 W CA 0.016 57.513 57.345 0.253 0.000 1.214 22 W CB 1.869 31.447 29.460 0.197 0.000 1.169 22 W HN 0.628 nan 8.180 nan 0.000 0.561 23 T N 0.258 115.135 114.554 0.538 0.000 2.907 23 T HA 0.598 4.990 4.350 0.070 0.000 0.292 23 T C -0.576 174.441 174.700 0.528 0.000 1.043 23 T CA -1.342 61.017 62.100 0.432 0.000 1.003 23 T CB 1.587 70.657 68.868 0.337 0.000 1.084 23 T HN 0.335 nan 8.240 nan 0.000 0.483 24 R N 1.678 122.322 120.500 0.240 0.000 2.221 24 R HA 0.428 4.810 4.340 0.070 0.000 0.327 24 R C -0.223 176.106 176.300 0.050 0.000 1.033 24 R CA -0.543 55.627 56.100 0.116 0.000 0.887 24 R CB 0.434 30.717 30.300 -0.028 0.000 1.057 24 R HN 0.683 nan 8.270 nan 0.000 0.455 25 H N 2.366 121.485 119.070 0.080 0.000 2.717 25 H HA 0.158 4.757 4.556 0.072 0.000 0.366 25 H C -1.161 174.279 175.328 0.187 0.000 1.132 25 H CA -0.887 55.265 56.048 0.174 0.000 1.180 25 H CB 2.332 32.250 29.762 0.260 0.000 1.678 25 H HN 0.428 nan 8.280 nan 0.000 0.537 26 F N 2.812 122.883 119.950 0.201 0.000 2.411 26 F HA 0.366 4.938 4.527 0.074 0.000 0.350 26 F C -0.611 175.310 175.800 0.201 0.000 1.114 26 F CA -0.438 57.656 58.000 0.157 0.000 1.135 26 F CB 0.318 39.383 39.000 0.108 0.000 1.120 26 F HN 0.435 nan 8.300 nan 0.000 0.495 27 C N 4.475 123.458 119.300 -0.529 0.000 2.667 27 C HA 0.986 5.489 4.460 0.070 0.000 0.323 27 C C -0.140 174.632 174.990 -0.363 0.000 1.214 27 C CA -0.673 58.182 59.018 -0.272 0.000 1.721 27 C CB 0.781 28.447 27.740 -0.124 0.000 2.275 27 C HN 1.091 nan 8.230 nan 0.000 0.491 28 A N 1.128 123.912 122.820 -0.060 0.000 2.572 28 A HA 0.882 5.245 4.320 0.070 0.000 0.295 28 A C -1.478 176.149 177.584 0.072 0.000 1.072 28 A CA -0.364 51.668 52.037 -0.009 0.000 0.691 28 A CB 0.884 19.891 19.000 0.013 0.000 1.291 28 A HN 0.796 nan 8.150 nan 0.000 0.404 29 I N 1.456 122.039 120.570 0.021 0.000 2.410 29 I HA 0.586 4.798 4.170 0.070 0.000 0.286 29 I C 0.205 176.323 176.117 0.002 0.000 1.009 29 I CA -0.301 61.010 61.300 0.019 0.000 1.111 29 I CB 1.708 39.691 38.000 -0.028 0.000 1.262 29 I HN 0.800 nan 8.210 nan 0.000 0.443 30 A N 4.272 127.108 122.820 0.028 0.000 2.371 30 A HA 0.730 5.093 4.320 0.070 0.000 0.311 30 A C -0.243 177.358 177.584 0.029 0.000 1.068 30 A CA -0.317 51.733 52.037 0.023 0.000 0.744 30 A CB 1.215 20.235 19.000 0.035 0.000 1.239 30 A HN 0.813 nan 8.150 nan 0.000 0.435 31 D N 0.526 120.938 120.400 0.019 0.000 3.927 31 D HA -0.278 4.405 4.640 0.070 0.000 0.142 31 D C 0.914 177.232 176.300 0.030 0.000 0.830 31 D CA 3.070 57.085 54.000 0.024 0.000 1.091 31 D CB -0.835 39.984 40.800 0.033 0.000 0.495 31 D HN 1.423 nan 8.370 nan 0.000 0.489 32 A N -0.204 122.644 122.820 0.047 0.000 2.701 32 A HA 0.602 4.965 4.320 0.070 0.000 0.297 32 A C 0.214 177.850 177.584 0.087 0.000 1.197 32 A CA 0.889 52.963 52.037 0.062 0.000 0.963 32 A CB -0.119 18.921 19.000 0.066 0.000 1.175 32 A HN 0.586 nan 8.150 nan 0.000 0.531 33 K N 0.205 120.654 120.400 0.082 0.000 2.324 33 K HA 0.760 5.122 4.320 0.070 0.000 0.253 33 K C -1.148 175.519 176.600 0.111 0.000 0.932 33 K CA -0.454 55.897 56.287 0.106 0.000 0.799 33 K CB 1.405 33.963 32.500 0.097 0.000 1.154 33 K HN 0.503 nan 8.250 nan 0.000 0.425 34 L N 2.776 124.084 121.223 0.142 0.000 2.305 34 L HA 0.567 4.949 4.340 0.070 0.000 0.284 34 L C 0.086 177.085 176.870 0.216 0.000 1.013 34 L CA -0.597 54.335 54.840 0.152 0.000 0.819 34 L CB 1.715 43.847 42.059 0.123 0.000 1.227 34 L HN 0.948 nan 8.230 nan 0.000 0.417 35 S N 4.079 119.897 115.700 0.196 0.000 2.549 35 S HA 0.742 5.254 4.470 0.070 0.000 0.297 35 S C -0.710 174.073 174.600 0.304 0.000 1.115 35 S CA -0.653 57.672 58.200 0.210 0.000 1.059 35 S CB 1.640 64.916 63.200 0.127 0.000 1.046 35 S HN 0.497 nan 8.310 nan 0.000 0.506 36 F N -0.059 119.976 119.950 0.141 0.000 2.569 36 F HA 0.792 5.358 4.527 0.065 0.000 0.312 36 F C -0.109 175.827 175.800 0.227 0.000 1.109 36 F CA -0.930 57.179 58.000 0.182 0.000 0.919 36 F CB 1.132 40.243 39.000 0.185 0.000 1.211 36 F HN 0.743 nan 8.300 nan 0.000 0.446 37 S N 1.262 117.155 115.700 0.321 0.000 2.671 37 S HA 0.411 4.923 4.470 0.070 0.000 0.272 37 S C -0.455 174.293 174.600 0.247 0.000 1.174 37 S CA -0.789 57.529 58.200 0.197 0.000 1.004 37 S CB 0.911 64.248 63.200 0.229 0.000 1.077 37 S HN 0.708 nan 8.310 nan 0.000 0.553 38 D N 0.713 121.172 120.400 0.098 0.000 2.377 38 D HA 0.156 4.838 4.640 0.070 0.000 0.245 38 D C -0.378 175.836 176.300 -0.142 0.000 1.196 38 D CA -0.038 53.981 54.000 0.032 0.000 0.962 38 D CB 0.323 41.127 40.800 0.006 0.000 1.127 38 D HN 0.642 nan 8.370 nan 0.000 0.471 39 D N 1.121 121.365 120.400 -0.261 0.000 2.479 39 D HA -0.092 4.591 4.640 0.070 0.000 0.257 39 D C 1.375 177.586 176.300 -0.149 0.000 1.230 39 D CA 0.060 53.861 54.000 -0.331 0.000 0.912 39 D CB -0.009 40.683 40.800 -0.180 0.000 1.130 39 D HN 0.372 nan 8.370 nan 0.000 0.515 40 I N 0.634 121.132 120.570 -0.119 0.000 3.334 40 I HA -0.017 4.195 4.170 0.070 0.000 0.282 40 I C 1.043 177.144 176.117 -0.026 0.000 1.313 40 I CA 0.553 61.829 61.300 -0.040 0.000 1.396 40 I CB 0.047 38.048 38.000 0.002 0.000 1.054 40 I HN 0.232 nan 8.210 nan 0.000 0.495 41 E N 0.504 120.686 120.200 -0.030 0.000 2.216 41 E HA -0.067 4.325 4.350 0.070 0.000 0.192 41 E C 1.938 178.533 176.600 -0.008 0.000 0.973 41 E CA 0.439 56.835 56.400 -0.006 0.000 0.851 41 E CB 0.241 29.949 29.700 0.014 0.000 0.804 41 E HN 0.633 nan 8.360 nan 0.000 0.477 42 Q N -0.281 119.506 119.800 -0.021 0.000 2.159 42 Q HA -0.020 4.363 4.340 0.070 0.000 0.194 42 Q C 2.085 178.075 176.000 -0.016 0.000 0.968 42 Q CA 1.048 56.842 55.803 -0.016 0.000 0.837 42 Q CB 0.217 28.942 28.738 -0.022 0.000 0.920 42 Q HN 0.150 nan 8.270 nan 0.000 0.485 43 T N 1.774 116.315 114.554 -0.023 0.000 2.731 43 T HA -0.297 4.096 4.350 0.070 0.000 0.263 43 T C 1.775 176.466 174.700 -0.015 0.000 1.033 43 T CA 2.020 64.109 62.100 -0.019 0.000 1.160 43 T CB -0.261 68.593 68.868 -0.023 0.000 0.849 43 T HN 0.237 nan 8.240 nan 0.000 0.469 44 M N 0.372 119.964 119.600 -0.014 0.000 2.099 44 M HA -0.043 4.479 4.480 0.070 0.000 0.262 44 M C 2.413 178.710 176.300 -0.005 0.000 1.067 44 M CA 1.463 56.758 55.300 -0.009 0.000 1.124 44 M CB -0.287 32.309 32.600 -0.006 0.000 1.353 44 M HN 0.194 nan 8.290 nan 0.000 0.410 45 E N 0.260 120.457 120.200 -0.004 0.000 2.401 45 E HA -0.174 4.218 4.350 0.070 0.000 0.199 45 E C 0.727 177.325 176.600 -0.003 0.000 1.023 45 E CA 0.836 57.235 56.400 -0.002 0.000 0.859 45 E CB 0.051 29.751 29.700 -0.000 0.000 0.780 45 E HN 0.600 nan 8.360 nan 0.000 0.523 46 E N -0.265 119.932 120.200 -0.006 0.000 2.676 46 E HA 0.015 4.408 4.350 0.070 0.000 0.222 46 E C -0.552 176.045 176.600 -0.006 0.000 0.968 46 E CA -0.094 56.303 56.400 -0.006 0.000 1.090 46 E CB 0.744 30.440 29.700 -0.007 0.000 1.066 46 E HN 0.032 nan 8.360 nan 0.000 0.496 47 D N 1.932 122.328 120.400 -0.007 0.000 2.882 47 D HA -0.185 4.497 4.640 0.070 0.000 0.229 47 D C -0.300 175.995 176.300 -0.008 0.000 1.167 47 D CA 0.918 54.913 54.000 -0.007 0.000 0.759 47 D CB -1.351 39.445 40.800 -0.006 0.000 1.088 47 D HN 0.226 nan 8.370 nan 0.000 0.425 48 N N 0.976 119.670 118.700 -0.009 0.000 2.420 48 N HA 0.158 4.941 4.740 0.070 0.000 0.249 48 N C -1.812 173.691 175.510 -0.011 0.000 1.033 48 N CA -1.653 51.391 53.050 -0.009 0.000 0.944 48 N CB 1.164 39.645 38.487 -0.009 0.000 1.113 48 N HN -0.046 nan 8.380 nan 0.000 0.502 49 P HA 0.119 nan 4.420 nan 0.000 0.257 49 P C 0.732 178.025 177.300 -0.011 0.000 1.325 49 P CA 0.200 63.293 63.100 -0.012 0.000 0.850 49 P CB 0.413 32.106 31.700 -0.011 0.000 1.324 50 L N -0.833 120.384 121.223 -0.009 0.000 2.558 50 L HA 0.219 4.601 4.340 0.070 0.000 0.225 50 L C 1.486 178.350 176.870 -0.010 0.000 1.128 50 L CA -0.024 54.811 54.840 -0.009 0.000 0.868 50 L CB -0.728 41.327 42.059 -0.007 0.000 1.006 50 L HN -0.017 nan 8.230 nan 0.000 0.454 51 G N 0.677 109.470 108.800 -0.011 0.000 2.138 51 G HA2 0.050 4.052 3.960 0.070 0.000 0.263 51 G HA3 0.050 4.052 3.960 0.070 0.000 0.263 51 G C 0.051 174.944 174.900 -0.012 0.000 1.103 51 G CA 0.294 45.387 45.100 -0.012 0.000 1.014 51 G HN 0.135 nan 8.290 nan 0.000 0.418 52 S N 1.627 117.322 115.700 -0.008 0.000 2.608 52 S HA 0.348 4.861 4.470 0.070 0.000 0.291 52 S C 0.903 175.505 174.600 0.004 0.000 1.146 52 S CA -0.886 57.309 58.200 -0.008 0.000 1.043 52 S CB 1.345 64.537 63.200 -0.014 0.000 1.037 52 S HN 0.660 nan 8.310 nan 0.000 0.520 53 L N 3.638 124.866 121.223 0.007 0.000 2.629 53 L HA 0.497 4.879 4.340 0.070 0.000 0.230 53 L C -0.125 176.784 176.870 0.065 0.000 1.151 53 L CA 0.156 55.020 54.840 0.040 0.000 0.924 53 L CB 0.171 42.236 42.059 0.010 0.000 1.137 53 L HN 0.724 nan 8.230 nan 0.000 0.457 54 C N -0.362 118.939 119.300 0.002 0.000 2.945 54 C HA 0.231 4.733 4.460 0.070 0.000 0.216 54 C C 1.488 176.391 174.990 -0.146 0.000 1.319 54 C CA -0.714 58.274 59.018 -0.049 0.000 1.036 54 C CB -0.354 27.381 27.740 -0.008 0.000 1.871 54 C HN 0.684 nan 8.230 nan 0.000 0.660 55 R N 1.107 121.472 120.500 -0.225 0.000 2.328 55 R HA 0.311 4.694 4.340 0.070 0.000 0.207 55 R C 0.744 176.809 176.300 -0.391 0.000 1.056 55 R CA 1.580 57.537 56.100 -0.238 0.000 1.016 55 R CB 0.058 30.267 30.300 -0.151 0.000 0.872 55 R HN 0.693 nan 8.270 nan 0.000 0.471 56 G N -0.605 107.806 108.800 -0.648 0.000 2.667 56 G HA2 0.491 4.494 3.960 0.070 0.000 0.294 56 G HA3 0.491 4.494 3.960 0.070 0.000 0.294 56 G C -1.687 173.040 174.900 -0.288 0.000 1.467 56 G CA -0.755 44.014 45.100 -0.552 0.000 0.852 56 G HN 0.071 nan 8.290 nan 0.000 0.521 57 I N 1.008 121.597 120.570 0.032 0.000 2.534 57 I HA 0.397 4.609 4.170 0.070 0.000 0.288 57 I C -0.729 175.526 176.117 0.229 0.000 1.077 57 I CA -0.677 60.708 61.300 0.142 0.000 1.051 57 I CB 2.276 40.329 38.000 0.089 0.000 1.234 57 I HN 0.181 nan 8.210 nan 0.000 0.425 58 L N 4.927 126.313 121.223 0.272 0.000 2.317 58 L HA 0.423 4.805 4.340 0.070 0.000 0.281 58 L C -0.404 176.630 176.870 0.274 0.000 1.024 58 L CA -0.617 54.405 54.840 0.302 0.000 0.810 58 L CB 1.656 43.855 42.059 0.233 0.000 1.240 58 L HN 0.480 nan 8.230 nan 0.000 0.427 59 D N 3.200 123.788 120.400 0.314 0.000 2.411 59 D HA 0.181 4.864 4.640 0.070 0.000 0.225 59 D C 0.953 177.441 176.300 0.313 0.000 1.156 59 D CA -0.107 54.036 54.000 0.239 0.000 0.874 59 D CB 1.158 42.053 40.800 0.159 0.000 1.034 59 D HN 0.410 nan 8.370 nan 0.000 0.502 60 L N 3.197 124.573 121.223 0.255 0.000 2.265 60 L HA -0.152 4.230 4.340 0.070 0.000 0.215 60 L C 1.858 178.864 176.870 0.228 0.000 1.117 60 L CA 0.447 55.447 54.840 0.267 0.000 0.782 60 L CB -0.299 41.859 42.059 0.166 0.000 0.914 60 L HN 0.368 nan 8.230 nan 0.000 0.441 61 N N -0.166 118.631 118.700 0.161 0.000 2.272 61 N HA -0.159 4.623 4.740 0.070 0.000 0.185 61 N C 1.939 177.505 175.510 0.095 0.000 1.014 61 N CA 1.941 55.060 53.050 0.116 0.000 0.870 61 N CB -0.219 38.317 38.487 0.082 0.000 0.975 61 N HN 0.458 nan 8.380 nan 0.000 0.433 62 T N -3.060 111.541 114.554 0.078 0.000 3.081 62 T HA 0.092 4.484 4.350 0.070 0.000 0.250 62 T C 0.544 175.163 174.700 -0.136 0.000 1.100 62 T CA 0.064 62.129 62.100 -0.058 0.000 1.038 62 T CB -0.064 68.707 68.868 -0.161 0.000 0.962 62 T HN -0.002 nan 8.240 nan 0.000 0.516 63 Y N 0.484 120.848 120.300 0.106 0.000 2.602 63 Y HA 0.628 5.213 4.550 0.058 0.000 0.330 63 Y C 0.332 176.316 175.900 0.140 0.000 1.114 63 Y CA -1.352 56.821 58.100 0.122 0.000 1.182 63 Y CB 1.692 40.235 38.460 0.138 0.000 1.305 63 Y HN 0.065 nan 8.280 nan 0.000 0.502 64 N N -0.750 118.163 118.700 0.355 0.000 2.262 64 N HA 0.651 5.433 4.740 0.070 0.000 0.295 64 N C -2.035 173.637 175.510 0.271 0.000 1.161 64 N CA -0.835 52.387 53.050 0.287 0.000 0.767 64 N CB 2.374 41.024 38.487 0.271 0.000 1.499 64 N HN 0.278 nan 8.380 nan 0.000 0.476 65 V N 0.187 120.238 119.914 0.228 0.000 2.384 65 V HA 0.654 4.816 4.120 0.070 0.000 0.287 65 V C -0.251 176.044 176.094 0.335 0.000 1.020 65 V CA -0.687 61.783 62.300 0.282 0.000 0.850 65 V CB 0.949 32.920 31.823 0.246 0.000 0.987 65 V HN 0.248 nan 8.190 nan 0.000 0.436 66 V N 3.672 123.748 119.914 0.271 0.000 2.667 66 V HA 0.561 4.723 4.120 0.070 0.000 0.308 66 V C 0.054 176.180 176.094 0.053 0.000 1.048 66 V CA -0.860 61.539 62.300 0.165 0.000 0.928 66 V CB 1.949 33.842 31.823 0.117 0.000 1.004 66 V HN 0.949 nan 8.190 nan 0.000 0.444 67 K N 1.654 121.960 120.400 -0.157 0.000 2.118 67 K HA 0.788 5.151 4.320 0.070 0.000 0.254 67 K C -0.473 176.050 176.600 -0.129 0.000 0.961 67 K CA -0.571 55.560 56.287 -0.260 0.000 0.876 67 K CB 1.670 33.798 32.500 -0.619 0.000 1.077 67 K HN 0.869 nan 8.250 nan 0.000 0.440 68 A N 5.076 127.836 122.820 -0.099 0.000 2.412 68 A HA 0.335 4.698 4.320 0.070 0.000 0.334 68 A C -2.155 175.387 177.584 -0.070 0.000 1.419 68 A CA -1.654 50.341 52.037 -0.069 0.000 0.930 68 A CB 0.499 19.462 19.000 -0.061 0.000 1.149 68 A HN 0.590 nan 8.150 nan 0.000 0.515 69 P HA -0.275 nan 4.420 nan 0.000 0.214 69 P C 1.639 178.915 177.300 -0.041 0.000 1.169 69 P CA 1.606 64.686 63.100 -0.033 0.000 0.908 69 P CB 0.120 31.810 31.700 -0.017 0.000 0.791 70 Q N 0.275 120.045 119.800 -0.050 0.000 2.437 70 Q HA 0.020 4.402 4.340 0.070 0.000 0.210 70 Q C 1.020 176.963 176.000 -0.095 0.000 0.972 70 Q CA 1.530 57.295 55.803 -0.063 0.000 0.903 70 Q CB -1.021 27.683 28.738 -0.056 0.000 0.967 70 Q HN 0.235 nan 8.270 nan 0.000 0.486 71 G N 0.863 109.603 108.800 -0.101 0.000 2.660 71 G HA2 -0.220 3.783 3.960 0.070 0.000 0.215 71 G HA3 -0.220 3.783 3.960 0.070 0.000 0.215 71 G C -1.154 173.676 174.900 -0.116 0.000 1.345 71 G CA -0.122 44.899 45.100 -0.132 0.000 0.877 71 G HN 0.415 nan 8.290 nan 0.000 0.549 72 K N -0.121 120.210 120.400 -0.115 0.000 2.578 72 K HA 0.366 4.728 4.320 0.070 0.000 0.269 72 K C 0.093 176.632 176.600 -0.102 0.000 0.941 72 K CA -0.377 55.832 56.287 -0.130 0.000 0.847 72 K CB 0.935 33.342 32.500 -0.154 0.000 1.397 72 K HN 0.904 nan 8.250 nan 0.000 0.422 73 N N 3.761 122.321 118.700 -0.235 0.000 2.699 73 N HA -0.236 4.546 4.740 0.070 0.000 0.256 73 N C -0.707 174.826 175.510 0.037 0.000 0.993 73 N CA 1.716 54.611 53.050 -0.257 0.000 0.759 73 N CB -0.678 37.261 38.487 -0.913 0.000 0.906 73 N HN 0.828 nan 8.380 nan 0.000 0.541 74 Q N -4.244 115.538 119.800 -0.031 0.000 2.424 74 Q HA -0.210 4.172 4.340 0.070 0.000 0.234 74 Q C -0.587 175.343 176.000 -0.117 0.000 0.748 74 Q CA 1.245 57.023 55.803 -0.041 0.000 1.286 74 Q CB -0.604 28.140 28.738 0.010 0.000 1.494 74 Q HN 0.339 nan 8.270 nan 0.000 0.683 75 K N -0.014 120.282 120.400 -0.174 0.000 2.244 75 K HA 0.438 4.800 4.320 0.070 0.000 0.260 75 K C 0.695 177.054 176.600 -0.402 0.000 0.951 75 K CA -0.432 55.600 56.287 -0.424 0.000 0.826 75 K CB 1.744 33.729 32.500 -0.858 0.000 1.108 75 K HN -0.078 nan 8.250 nan 0.000 0.433 76 S N 1.533 116.909 115.700 -0.540 0.000 2.414 76 S HA 0.078 4.591 4.470 0.070 0.000 0.227 76 S C 0.017 174.148 174.600 -0.782 0.000 1.022 76 S CA 0.865 58.602 58.200 -0.773 0.000 0.958 76 S CB -0.008 62.447 63.200 -1.242 0.000 0.797 76 S HN 0.420 nan 8.310 nan 0.000 0.493 77 F N 1.172 121.025 119.950 -0.162 0.000 2.434 77 F HA 0.590 5.158 4.527 0.069 0.000 0.355 77 F C -0.198 175.513 175.800 -0.149 0.000 1.115 77 F CA -1.308 56.615 58.000 -0.129 0.000 1.010 77 F CB 1.295 40.248 39.000 -0.077 0.000 1.234 77 F HN -0.159 nan 8.300 nan 0.000 0.439 78 V N 2.560 122.481 119.914 0.011 0.000 3.007 78 V HA 0.857 5.019 4.120 0.070 0.000 0.311 78 V C -1.342 174.783 176.094 0.052 0.000 1.120 78 V CA -1.117 61.165 62.300 -0.029 0.000 0.980 78 V CB 2.167 33.939 31.823 -0.085 0.000 1.033 78 V HN 0.522 nan 8.190 nan 0.000 0.429 79 F N 2.829 122.770 119.950 -0.016 0.000 2.579 79 F HA 0.915 5.482 4.527 0.066 0.000 0.324 79 F C -0.880 174.968 175.800 0.080 0.000 1.058 79 F CA -1.462 56.535 58.000 -0.005 0.000 0.944 79 F CB 1.612 40.625 39.000 0.023 0.000 1.245 79 F HN 0.500 nan 8.300 nan 0.000 0.477 80 I N 2.874 123.562 120.570 0.197 0.000 2.498 80 I HA 0.279 4.491 4.170 0.070 0.000 0.290 80 I C -1.361 174.883 176.117 0.212 0.000 1.032 80 I CA -0.934 60.425 61.300 0.098 0.000 1.073 80 I CB 2.092 40.119 38.000 0.044 0.000 1.251 80 I HN 0.448 nan 8.210 nan 0.000 0.426 81 L N 6.606 127.920 121.223 0.152 0.000 2.288 81 L HA 0.250 4.632 4.340 0.070 0.000 0.283 81 L C 0.288 177.290 176.870 0.221 0.000 1.072 81 L CA -0.085 54.843 54.840 0.146 0.000 0.862 81 L CB 0.156 42.146 42.059 -0.116 0.000 1.245 81 L HN 0.536 nan 8.230 nan 0.000 0.432 82 E N 4.420 124.798 120.200 0.296 0.000 2.191 82 E HA 0.620 5.013 4.350 0.070 0.000 0.278 82 E C -2.726 174.079 176.600 0.341 0.000 0.972 82 E CA -2.097 54.477 56.400 0.290 0.000 0.804 82 E CB 1.469 31.272 29.700 0.171 0.000 1.110 82 E HN 0.197 nan 8.360 nan 0.000 0.394 83 P HA 0.191 nan 4.420 nan 0.000 0.282 83 P C 0.174 177.456 177.300 -0.029 0.000 1.287 83 P CA -0.283 62.789 63.100 -0.047 0.000 0.792 83 P CB 0.725 32.328 31.700 -0.161 0.000 1.163 84 K N -0.876 119.457 120.400 -0.112 0.000 2.107 84 K HA 0.258 4.621 4.320 0.070 0.000 0.211 84 K C 1.518 178.089 176.600 -0.049 0.000 1.024 84 K CA 1.549 57.804 56.287 -0.054 0.000 0.953 84 K CB -1.819 30.647 32.500 -0.058 0.000 0.831 84 K HN 0.719 nan 8.250 nan 0.000 0.454 85 Q N 0.384 120.141 119.800 -0.072 0.000 2.349 85 Q HA 0.397 4.779 4.340 0.070 0.000 0.287 85 Q C 1.624 177.606 176.000 -0.030 0.000 1.044 85 Q CA 0.909 56.685 55.803 -0.045 0.000 0.918 85 Q CB -0.873 27.837 28.738 -0.047 0.000 1.242 85 Q HN 0.936 nan 8.270 nan 0.000 0.405 86 Q N 1.326 121.119 119.800 -0.012 0.000 1.941 86 Q HA 0.028 4.410 4.340 0.070 0.000 0.201 86 Q C 2.536 178.539 176.000 0.005 0.000 0.982 86 Q CA 2.075 57.878 55.803 -0.001 0.000 0.839 86 Q CB -1.071 27.668 28.738 0.003 0.000 0.904 86 Q HN 1.577 nan 8.270 nan 0.000 0.427 87 G N 0.884 109.687 108.800 0.005 0.000 2.653 87 G HA2 0.029 4.031 3.960 0.070 0.000 0.212 87 G HA3 0.029 4.031 3.960 0.070 0.000 0.212 87 G C 0.019 174.928 174.900 0.016 0.000 1.138 87 G CA 0.460 45.566 45.100 0.010 0.000 0.782 87 G HN 0.507 nan 8.290 nan 0.000 0.535 88 D N 1.081 121.490 120.400 0.015 0.000 2.389 88 D HA 0.307 4.989 4.640 0.070 0.000 0.247 88 D C -2.102 174.232 176.300 0.056 0.000 1.128 88 D CA -0.917 53.103 54.000 0.033 0.000 0.884 88 D CB 1.534 42.340 40.800 0.009 0.000 1.194 88 D HN 0.095 nan 8.370 nan 0.000 0.441 89 P HA 0.381 nan 4.420 nan 0.000 0.285 89 P C -2.668 174.699 177.300 0.110 0.000 1.269 89 P CA -1.619 61.522 63.100 0.068 0.000 0.844 89 P CB 0.296 32.019 31.700 0.037 0.000 1.094 90 P HA 0.202 nan 4.420 nan 0.000 0.279 90 P C -0.978 176.307 177.300 -0.025 0.000 1.239 90 P CA -0.147 62.996 63.100 0.072 0.000 0.789 90 P CB 0.479 32.202 31.700 0.038 0.000 0.933 91 V N 3.011 122.858 119.914 -0.111 0.000 2.398 91 V HA 0.259 4.421 4.120 0.070 0.000 0.286 91 V C 0.258 176.101 176.094 -0.417 0.000 1.026 91 V CA -0.371 61.728 62.300 -0.335 0.000 0.868 91 V CB 1.014 32.558 31.823 -0.465 0.000 0.982 91 V HN 0.496 nan 8.190 nan 0.000 0.443 92 E N 4.523 124.436 120.200 -0.478 0.000 2.129 92 E HA 0.522 4.914 4.350 0.070 0.000 0.268 92 E C -1.344 174.983 176.600 -0.455 0.000 0.900 92 E CA -0.247 55.942 56.400 -0.350 0.000 0.755 92 E CB 1.615 31.211 29.700 -0.173 0.000 1.117 92 E HN 0.524 nan 8.360 nan 0.000 0.410 93 F N 1.527 121.222 119.950 -0.426 0.000 2.483 93 F HA 0.766 5.333 4.527 0.066 0.000 0.329 93 F C 0.416 175.915 175.800 -0.500 0.000 1.064 93 F CA -0.748 56.909 58.000 -0.571 0.000 0.986 93 F CB 1.719 39.947 39.000 -1.287 0.000 1.218 93 F HN 0.421 nan 8.300 nan 0.000 0.484 94 A N 0.648 123.374 122.820 -0.158 0.000 2.604 94 A HA 0.727 5.089 4.320 0.070 0.000 0.295 94 A C -0.763 176.822 177.584 0.001 0.000 1.067 94 A CA -0.461 51.432 52.037 -0.240 0.000 0.683 94 A CB 1.545 20.075 19.000 -0.783 0.000 1.281 94 A HN 0.789 nan 8.150 nan 0.000 0.407 95 T N -2.093 112.510 114.554 0.082 0.000 2.887 95 T HA 0.557 4.950 4.350 0.070 0.000 0.292 95 T C -0.268 174.586 174.700 0.258 0.000 1.087 95 T CA -0.180 62.035 62.100 0.193 0.000 1.009 95 T CB 1.632 70.582 68.868 0.137 0.000 1.203 95 T HN 0.401 nan 8.240 nan 0.000 0.518 96 D N 0.834 121.394 120.400 0.266 0.000 2.106 96 D HA 0.135 4.817 4.640 0.070 0.000 0.203 96 D C 1.037 177.488 176.300 0.251 0.000 0.977 96 D CA 1.233 55.391 54.000 0.263 0.000 0.844 96 D CB -0.050 40.884 40.800 0.224 0.000 1.002 96 D HN 0.818 nan 8.370 nan 0.000 0.461 97 K N 1.226 121.684 120.400 0.096 0.000 2.110 97 K HA 0.358 4.721 4.320 0.070 0.000 0.263 97 K C 0.813 177.150 176.600 -0.438 0.000 0.975 97 K CA -0.212 56.029 56.287 -0.077 0.000 0.895 97 K CB 1.282 33.767 32.500 -0.026 0.000 1.060 97 K HN -0.057 nan 8.250 nan 0.000 0.448 98 V N 1.382 120.723 119.914 -0.955 0.000 2.392 98 V HA -0.245 3.917 4.120 0.070 0.000 0.249 98 V C 2.269 178.188 176.094 -0.291 0.000 1.059 98 V CA 2.833 64.480 62.300 -1.088 0.000 1.051 98 V CB -0.410 30.873 31.823 -0.899 0.000 0.658 98 V HN 1.001 nan 8.190 nan 0.000 0.455 99 E N 0.043 120.153 120.200 -0.150 0.000 2.085 99 E HA -0.329 4.063 4.350 0.070 0.000 0.194 99 E C 1.932 178.558 176.600 0.044 0.000 0.994 99 E CA 2.092 58.486 56.400 -0.010 0.000 0.801 99 E CB -0.594 29.094 29.700 -0.020 0.000 0.743 99 E HN 0.812 nan 8.360 nan 0.000 0.453 100 E N 0.890 121.109 120.200 0.033 0.000 2.051 100 E HA -0.156 4.236 4.350 0.070 0.000 0.192 100 E C 2.182 178.916 176.600 0.223 0.000 0.991 100 E CA 0.990 57.479 56.400 0.148 0.000 0.799 100 E CB -0.256 29.556 29.700 0.187 0.000 0.748 100 E HN 0.112 nan 8.360 nan 0.000 0.449 101 L N 0.458 121.741 121.223 0.101 0.000 2.010 101 L HA -0.235 4.148 4.340 0.070 0.000 0.219 101 L C 1.958 178.824 176.870 -0.007 0.000 1.077 101 L CA 1.862 56.731 54.840 0.049 0.000 0.773 101 L CB -0.642 41.355 42.059 -0.103 0.000 0.892 101 L HN 0.067 nan 8.230 nan 0.000 0.436 102 F N -0.126 119.847 119.950 0.039 0.000 2.365 102 F HA -0.101 4.468 4.527 0.070 0.000 0.300 102 F C 2.599 178.426 175.800 0.045 0.000 1.090 102 F CA 1.499 59.537 58.000 0.064 0.000 1.408 102 F CB -0.309 38.702 39.000 0.017 0.000 1.060 102 F HN 0.327 nan 8.300 nan 0.000 0.534 103 E N -1.177 119.109 120.200 0.144 0.000 2.216 103 E HA -0.180 4.212 4.350 0.070 0.000 0.192 103 E C 1.835 178.347 176.600 -0.146 0.000 0.988 103 E CA 0.935 57.325 56.400 -0.018 0.000 0.834 103 E CB -0.110 29.541 29.700 -0.082 0.000 0.772 103 E HN 0.469 nan 8.360 nan 0.000 0.479 104 W N -0.181 121.007 121.300 -0.187 0.000 2.444 104 W HA -0.054 4.642 4.660 0.061 0.000 0.308 104 W C 2.047 178.299 176.519 -0.446 0.000 1.183 104 W CA 0.455 57.584 57.345 -0.360 0.000 1.340 104 W CB -0.770 28.378 29.460 -0.521 0.000 1.138 104 W HN 0.100 nan 8.180 nan 0.000 0.510 105 F N 1.595 121.329 119.950 -0.360 0.000 2.115 105 F HA -0.354 4.219 4.527 0.077 0.000 0.300 105 F C 2.363 178.033 175.800 -0.217 0.000 1.092 105 F CA 2.036 59.819 58.000 -0.362 0.000 1.245 105 F CB -0.706 38.100 39.000 -0.324 0.000 0.995 105 F HN -0.143 nan 8.300 nan 0.000 0.481 106 Q N 0.320 119.988 119.800 -0.221 0.000 1.993 106 Q HA -0.163 4.219 4.340 0.070 0.000 0.202 106 Q C 2.550 178.363 176.000 -0.312 0.000 0.984 106 Q CA 2.011 57.639 55.803 -0.292 0.000 0.837 106 Q CB -1.042 27.622 28.738 -0.123 0.000 0.902 106 Q HN 0.418 nan 8.270 nan 0.000 0.423 107 S N 0.916 116.459 115.700 -0.263 0.000 2.365 107 S HA -0.147 4.366 4.470 0.070 0.000 0.225 107 S C 2.060 176.528 174.600 -0.220 0.000 1.039 107 S CA 1.260 59.312 58.200 -0.246 0.000 1.033 107 S CB -0.324 62.690 63.200 -0.310 0.000 0.887 107 S HN 0.324 nan 8.310 nan 0.000 0.447 108 I N 0.473 120.902 120.570 -0.236 0.000 2.315 108 I HA -0.118 4.095 4.170 0.070 0.000 0.248 108 I C 2.720 178.702 176.117 -0.225 0.000 1.117 108 I CA 1.022 62.217 61.300 -0.175 0.000 1.404 108 I CB -0.219 37.698 38.000 -0.139 0.000 1.071 108 I HN 0.155 nan 8.210 nan 0.000 0.419 109 R N 1.026 121.273 120.500 -0.421 0.000 2.119 109 R HA -0.088 4.294 4.340 0.070 0.000 0.222 109 R C 2.135 178.242 176.300 -0.323 0.000 1.088 109 R CA 1.218 57.009 56.100 -0.514 0.000 0.984 109 R CB -0.150 29.591 30.300 -0.931 0.000 0.884 109 R HN 0.353 nan 8.270 nan 0.000 0.447 110 E N 0.451 120.496 120.200 -0.259 0.000 2.495 110 E HA -0.069 4.323 4.350 0.070 0.000 0.204 110 E C 1.227 177.789 176.600 -0.063 0.000 1.163 110 E CA 0.834 57.153 56.400 -0.134 0.000 0.922 110 E CB -0.542 29.079 29.700 -0.133 0.000 0.918 110 E HN 0.471 nan 8.360 nan 0.000 0.537 111 I N -1.759 118.781 120.570 -0.050 0.000 4.866 111 I HA -0.033 4.179 4.170 0.070 0.000 0.325 111 I C 2.363 178.522 176.117 0.069 0.000 1.240 111 I CA 1.083 62.387 61.300 0.007 0.000 1.355 111 I CB 1.092 39.087 38.000 -0.008 0.000 1.395 111 I HN 0.364 nan 8.210 nan 0.000 0.479 112 T N -2.786 111.818 114.554 0.084 0.000 3.088 112 T HA -0.048 4.344 4.350 0.070 0.000 0.259 112 T C 0.955 175.907 174.700 0.420 0.000 1.122 112 T CA 0.402 62.627 62.100 0.209 0.000 1.095 112 T CB -0.181 68.813 68.868 0.210 0.000 0.930 112 T HN 0.291 nan 8.240 nan 0.000 0.508 113 W N 2.175 123.465 121.300 -0.017 0.000 3.008 113 W HA 0.599 5.279 4.660 0.034 0.000 0.355 113 W C 1.268 177.779 176.519 -0.013 0.000 1.095 113 W CA -0.864 56.474 57.345 -0.012 0.000 1.738 113 W CB -0.661 28.786 29.460 -0.021 0.000 1.091 113 W HN 0.585 nan 8.180 nan 0.000 0.574 114 K N 0.000 120.506 120.400 0.177 0.000 2.780 114 K HA 0.000 4.362 4.320 0.070 0.000 0.191 114 K CA 0.000 56.344 56.287 0.095 0.000 0.838 114 K CB 0.000 32.540 32.500 0.066 0.000 1.064 114 K HN 0.000 nan 8.250 nan 0.000 0.543