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 3dqy_1_A DATA FIRST_RESID 1 DATA SEQUENCE TWTYILRQGD LPPGEMQRYE GGPEPVMVCN VDGEFFAVQD TCTHGDWALS DATA SEQUENCE DGYLDGDIVE CTLHFGKFXV RTGKVKALPA CKPIKVFPIK VEGDEVHVDL DATA SEQUENCE DNGELK 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 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.604 174.700 -0.161 0.000 1.109 1 T CA 0.000 62.039 62.100 -0.101 0.000 1.349 1 T CB 0.000 68.858 68.868 -0.017 0.000 0.612 2 W N 2.402 123.735 121.300 0.055 0.000 2.335 2 W HA 0.508 5.158 4.660 -0.018 0.000 0.306 2 W C 0.452 177.070 176.519 0.165 0.000 1.216 2 W CA -0.310 57.091 57.345 0.093 0.000 1.237 2 W CB 1.045 30.536 29.460 0.052 0.000 1.243 2 W HN 0.436 nan 8.180 nan 0.000 0.493 3 T N 3.984 118.737 114.554 0.331 0.000 2.771 3 T HA 0.099 4.439 4.350 -0.017 0.000 0.281 3 T C -0.887 173.788 174.700 -0.040 0.000 0.982 3 T CA -0.504 61.679 62.100 0.139 0.000 0.978 3 T CB 0.305 69.163 68.868 -0.016 0.000 0.930 3 T HN 0.183 nan 8.240 nan 0.000 0.447 4 Y N 5.023 125.147 120.300 -0.294 0.000 2.526 4 Y HA 0.142 4.684 4.550 -0.013 0.000 0.330 4 Y C 0.401 176.030 175.900 -0.452 0.000 1.156 4 Y CA -0.317 57.377 58.100 -0.676 0.000 1.419 4 Y CB 0.147 38.327 38.460 -0.467 0.000 1.250 4 Y HN 0.516 nan 8.280 nan 0.000 0.540 5 I N 5.385 125.212 120.570 -1.240 0.000 3.366 5 I HA 0.140 4.300 4.170 -0.017 0.000 0.267 5 I C -0.373 175.105 176.117 -1.064 0.000 1.149 5 I CA 0.473 61.175 61.300 -0.996 0.000 1.436 5 I CB -0.635 36.945 38.000 -0.701 0.000 1.379 5 I HN 0.611 nan 8.210 nan 0.000 0.460 6 L N -1.462 119.102 121.223 -1.098 0.000 2.838 6 L HA 0.553 4.883 4.340 -0.017 0.000 0.266 6 L C -0.611 176.086 176.870 -0.288 0.000 1.040 6 L CA -0.966 53.539 54.840 -0.559 0.000 0.906 6 L CB 1.293 43.192 42.059 -0.266 0.000 1.501 6 L HN -0.097 nan 8.230 nan 0.000 0.407 7 R N 0.535 121.016 120.500 -0.031 0.000 2.357 7 R HA 0.279 4.609 4.340 -0.017 0.000 0.296 7 R C 0.630 176.906 176.300 -0.040 0.000 1.052 7 R CA -0.454 55.662 56.100 0.026 0.000 0.988 7 R CB 1.231 31.576 30.300 0.074 0.000 1.025 7 R HN 0.860 nan 8.270 nan 0.000 0.469 8 Q N 2.119 121.873 119.800 -0.077 0.000 2.173 8 Q HA -0.193 4.137 4.340 -0.017 0.000 0.208 8 Q C 1.744 177.811 176.000 0.112 0.000 0.989 8 Q CA 2.158 57.932 55.803 -0.047 0.000 0.872 8 Q CB -0.185 28.532 28.738 -0.036 0.000 0.909 8 Q HN 0.967 nan 8.270 nan 0.000 0.420 9 G N 0.291 109.132 108.800 0.068 0.000 2.470 9 G HA2 -0.221 3.729 3.960 -0.017 0.000 0.220 9 G HA3 -0.221 3.729 3.960 -0.017 0.000 0.220 9 G C 0.255 175.196 174.900 0.067 0.000 1.121 9 G CA 1.047 46.189 45.100 0.070 0.000 0.766 9 G HN 0.622 nan 8.290 nan 0.000 0.553 10 D N -1.012 119.425 120.400 0.061 0.000 2.342 10 D HA 0.288 4.918 4.640 -0.017 0.000 0.221 10 D C 0.065 176.406 176.300 0.070 0.000 1.101 10 D CA -0.227 53.804 54.000 0.052 0.000 0.837 10 D CB 0.704 41.524 40.800 0.034 0.000 0.938 10 D HN 0.171 nan 8.370 nan 0.000 0.508 11 L N 1.388 122.682 121.223 0.119 0.000 2.514 11 L HA 0.375 4.704 4.340 -0.017 0.000 0.257 11 L C -2.694 174.261 176.870 0.142 0.000 1.101 11 L CA -1.979 52.952 54.840 0.151 0.000 0.911 11 L CB 1.352 43.556 42.059 0.243 0.000 1.162 11 L HN -0.187 nan 8.230 nan 0.000 0.477 12 P HA 0.409 nan 4.420 nan 0.000 0.276 12 P C -2.771 174.516 177.300 -0.021 0.000 1.261 12 P CA -1.924 61.192 63.100 0.027 0.000 0.800 12 P CB -0.123 31.595 31.700 0.029 0.000 1.066 13 P HA 0.039 nan 4.420 nan 0.000 0.262 13 P C 1.008 178.300 177.300 -0.014 0.000 1.182 13 P CA 1.609 64.674 63.100 -0.058 0.000 0.761 13 P CB -0.387 31.286 31.700 -0.045 0.000 0.795 14 G N 1.129 109.927 108.800 -0.005 0.000 2.175 14 G HA2 -0.177 3.772 3.960 -0.017 0.000 0.244 14 G HA3 -0.177 3.772 3.960 -0.017 0.000 0.244 14 G C 0.077 175.001 174.900 0.041 0.000 0.982 14 G CA -0.267 44.850 45.100 0.028 0.000 0.641 14 G HN 0.515 nan 8.290 nan 0.000 0.527 15 E N -0.157 120.062 120.200 0.031 0.000 2.222 15 E HA 0.781 5.121 4.350 -0.017 0.000 0.267 15 E C 0.369 176.997 176.600 0.047 0.000 0.963 15 E CA -0.439 55.984 56.400 0.038 0.000 0.837 15 E CB 1.339 31.061 29.700 0.037 0.000 1.183 15 E HN 0.403 nan 8.360 nan 0.000 0.403 16 M N 1.112 120.735 119.600 0.038 0.000 2.518 16 M HA 0.369 4.838 4.480 -0.017 0.000 0.300 16 M C -0.671 175.643 176.300 0.023 0.000 1.175 16 M CA -0.803 54.521 55.300 0.040 0.000 0.890 16 M CB 2.589 35.206 32.600 0.029 0.000 1.710 16 M HN 0.266 nan 8.290 nan 0.000 0.453 17 Q N 1.160 120.975 119.800 0.025 0.000 2.359 17 Q HA 0.529 4.859 4.340 -0.017 0.000 0.274 17 Q C -1.433 174.566 176.000 -0.001 0.000 1.074 17 Q CA -0.771 55.036 55.803 0.006 0.000 0.810 17 Q CB 3.024 31.768 28.738 0.011 0.000 1.342 17 Q HN 0.653 nan 8.270 nan 0.000 0.427 18 R N 2.252 122.741 120.500 -0.019 0.000 2.428 18 R HA 0.405 4.734 4.340 -0.017 0.000 0.294 18 R C -1.723 174.586 176.300 0.016 0.000 1.000 18 R CA -0.322 55.763 56.100 -0.025 0.000 0.960 18 R CB 0.825 31.080 30.300 -0.074 0.000 1.076 18 R HN 0.747 nan 8.270 nan 0.000 0.475 19 Y N 2.281 122.507 120.300 -0.124 0.000 2.361 19 Y HA 0.239 4.773 4.550 -0.027 0.000 0.337 19 Y C -0.434 175.389 175.900 -0.129 0.000 0.965 19 Y CA -0.430 57.591 58.100 -0.132 0.000 1.091 19 Y CB 2.147 40.510 38.460 -0.161 0.000 1.182 19 Y HN 0.761 nan 8.280 nan 0.000 0.450 20 E N 3.222 123.014 120.200 -0.680 0.000 2.498 20 E HA 0.198 4.537 4.350 -0.017 0.000 0.203 20 E C 0.509 176.814 176.600 -0.492 0.000 1.013 20 E CA -0.206 55.922 56.400 -0.454 0.000 0.927 20 E CB 0.683 30.203 29.700 -0.301 0.000 1.012 20 E HN 0.801 nan 8.360 nan 0.000 0.482 21 G N 0.888 109.154 108.800 -0.890 0.000 2.442 21 G HA2 0.430 4.380 3.960 -0.017 0.000 0.249 21 G HA3 0.430 4.380 3.960 -0.017 0.000 0.249 21 G C 0.497 175.361 174.900 -0.059 0.000 1.263 21 G CA 0.346 45.214 45.100 -0.386 0.000 0.846 21 G HN 0.242 nan 8.290 nan 0.000 0.555 22 G N 2.526 111.312 108.800 -0.023 0.000 2.698 22 G HA2 -0.081 3.868 3.960 -0.017 0.000 0.225 22 G HA3 -0.081 3.868 3.960 -0.017 0.000 0.225 22 G C -0.883 174.015 174.900 -0.003 0.000 1.345 22 G CA 0.010 45.120 45.100 0.017 0.000 0.871 22 G HN 0.792 nan 8.290 nan 0.000 0.540 23 P HA 0.211 nan 4.420 nan 0.000 0.236 23 P C 0.373 177.687 177.300 0.024 0.000 1.177 23 P CA 1.333 64.445 63.100 0.020 0.000 0.773 23 P CB 0.475 32.196 31.700 0.035 0.000 0.878 24 E N 0.729 120.948 120.200 0.031 0.000 2.283 24 E HA 0.397 4.737 4.350 -0.017 0.000 0.258 24 E C -2.800 173.784 176.600 -0.026 0.000 0.893 24 E CA -2.769 53.655 56.400 0.041 0.000 0.798 24 E CB 1.195 30.990 29.700 0.157 0.000 1.242 24 E HN -0.110 nan 8.360 nan 0.000 0.414 25 P HA 0.057 nan 4.420 nan 0.000 0.266 25 P C -1.007 176.236 177.300 -0.094 0.000 1.195 25 P CA -0.241 62.811 63.100 -0.080 0.000 0.768 25 P CB 0.740 32.389 31.700 -0.084 0.000 0.838 26 V N 4.148 123.999 119.914 -0.105 0.000 2.680 26 V HA 0.438 4.548 4.120 -0.017 0.000 0.309 26 V C 0.004 176.057 176.094 -0.067 0.000 1.052 26 V CA -0.679 61.517 62.300 -0.174 0.000 0.908 26 V CB 2.041 33.640 31.823 -0.372 0.000 1.001 26 V HN 0.561 nan 8.190 nan 0.000 0.431 27 M N 4.894 124.469 119.600 -0.041 0.000 2.238 27 M HA 0.600 5.069 4.480 -0.017 0.000 0.350 27 M C -1.456 174.864 176.300 0.034 0.000 1.138 27 M CA -0.252 55.048 55.300 0.001 0.000 1.040 27 M CB 1.476 34.083 32.600 0.012 0.000 1.639 27 M HN 0.460 nan 8.290 nan 0.000 0.451 28 V N 5.418 125.360 119.914 0.045 0.000 2.581 28 V HA 0.665 4.775 4.120 -0.017 0.000 0.303 28 V C -0.159 176.017 176.094 0.137 0.000 1.041 28 V CA -0.550 61.809 62.300 0.097 0.000 0.907 28 V CB 1.576 33.430 31.823 0.051 0.000 0.994 28 V HN 1.082 nan 8.190 nan 0.000 0.442 29 C N 2.173 121.593 119.300 0.200 0.000 3.171 29 C HA 0.755 5.204 4.460 -0.017 0.000 0.308 29 C C -0.774 174.280 174.990 0.107 0.000 1.334 29 C CA -0.928 58.186 59.018 0.159 0.000 1.473 29 C CB 1.843 29.669 27.740 0.144 0.000 1.866 29 C HN 0.757 nan 8.230 nan 0.000 0.465 30 N N 0.764 119.433 118.700 -0.053 0.000 2.443 30 N HA 0.572 5.302 4.740 -0.017 0.000 0.269 30 N C -1.380 174.045 175.510 -0.141 0.000 0.985 30 N CA -0.322 52.505 53.050 -0.372 0.000 0.921 30 N CB 1.677 39.853 38.487 -0.518 0.000 1.195 30 N HN 0.705 nan 8.380 nan 0.000 0.492 31 V N 3.624 123.504 119.914 -0.058 0.000 2.293 31 V HA 0.198 4.308 4.120 -0.017 0.000 0.275 31 V C 0.253 176.340 176.094 -0.012 0.000 1.021 31 V CA -0.684 61.646 62.300 0.051 0.000 0.815 31 V CB 0.618 32.577 31.823 0.227 0.000 1.025 31 V HN 0.831 nan 8.190 nan 0.000 0.448 32 D N 4.544 124.917 120.400 -0.044 0.000 2.686 32 D HA -0.190 4.440 4.640 -0.017 0.000 0.235 32 D C 1.271 177.522 176.300 -0.081 0.000 1.160 32 D CA 2.020 55.995 54.000 -0.043 0.000 0.645 32 D CB -1.048 39.751 40.800 -0.002 0.000 1.039 32 D HN 1.367 nan 8.370 nan 0.000 0.423 33 G N -0.384 108.310 108.800 -0.177 0.000 2.175 33 G HA2 -0.332 3.618 3.960 -0.017 0.000 0.244 33 G HA3 -0.332 3.618 3.960 -0.017 0.000 0.244 33 G C 0.104 174.850 174.900 -0.256 0.000 0.982 33 G CA 0.351 45.333 45.100 -0.196 0.000 0.641 33 G HN 0.677 nan 8.290 nan 0.000 0.527 34 E N -0.185 119.832 120.200 -0.305 0.000 2.166 34 E HA 0.649 4.988 4.350 -0.017 0.000 0.275 34 E C -0.655 175.583 176.600 -0.603 0.000 0.941 34 E CA -0.983 55.214 56.400 -0.338 0.000 0.784 34 E CB 0.626 30.192 29.700 -0.223 0.000 1.115 34 E HN 0.077 nan 8.360 nan 0.000 0.399 35 F N 3.588 123.278 119.950 -0.435 0.000 2.399 35 F HA 0.467 4.980 4.527 -0.022 0.000 0.334 35 F C -0.332 175.074 175.800 -0.656 0.000 1.097 35 F CA -0.307 57.480 58.000 -0.356 0.000 1.076 35 F CB 0.823 39.715 39.000 -0.179 0.000 1.162 35 F HN 0.366 nan 8.300 nan 0.000 0.495 36 F N 1.142 121.211 119.950 0.198 0.000 2.576 36 F HA 0.749 5.264 4.527 -0.020 0.000 0.313 36 F C -0.298 175.591 175.800 0.149 0.000 1.078 36 F CA -1.083 57.008 58.000 0.152 0.000 0.921 36 F CB 1.959 41.020 39.000 0.102 0.000 1.232 36 F HN 0.481 nan 8.300 nan 0.000 0.459 37 A N 2.008 125.038 122.820 0.350 0.000 2.356 37 A HA 0.889 5.199 4.320 -0.017 0.000 0.310 37 A C -1.181 176.596 177.584 0.322 0.000 1.075 37 A CA -0.675 51.514 52.037 0.252 0.000 0.746 37 A CB 1.292 20.401 19.000 0.183 0.000 1.221 37 A HN 0.963 nan 8.150 nan 0.000 0.443 38 V N 0.329 120.392 119.914 0.249 0.000 3.160 38 V HA 0.722 4.831 4.120 -0.017 0.000 0.310 38 V C -0.235 176.001 176.094 0.237 0.000 1.181 38 V CA -0.988 61.486 62.300 0.289 0.000 1.047 38 V CB 1.409 33.308 31.823 0.127 0.000 1.068 38 V HN 1.180 nan 8.190 nan 0.000 0.441 39 Q N 0.157 120.140 119.800 0.305 0.000 2.361 39 Q HA 0.078 4.407 4.340 -0.017 0.000 0.276 39 Q C 0.005 176.015 176.000 0.016 0.000 1.022 39 Q CA 0.546 56.458 55.803 0.182 0.000 0.898 39 Q CB 0.814 29.657 28.738 0.175 0.000 1.246 39 Q HN 0.828 nan 8.270 nan 0.000 0.410 40 D N 2.102 122.491 120.400 -0.017 0.000 2.289 40 D HA 0.004 4.633 4.640 -0.017 0.000 0.207 40 D C -0.320 175.951 176.300 -0.049 0.000 0.966 40 D CA 0.544 54.517 54.000 -0.045 0.000 0.868 40 D CB 0.274 41.036 40.800 -0.065 0.000 0.943 40 D HN 0.620 nan 8.370 nan 0.000 0.514 41 T N 0.713 115.248 114.554 -0.032 0.000 2.749 41 T HA 0.126 4.465 4.350 -0.017 0.000 0.295 41 T C 0.251 174.952 174.700 0.002 0.000 0.936 41 T CA -0.556 61.541 62.100 -0.006 0.000 1.060 41 T CB 0.804 69.678 68.868 0.009 0.000 0.904 41 T HN 0.128 nan 8.240 nan 0.000 0.500 42 C N 4.401 123.750 119.300 0.081 0.000 2.665 42 C HA 0.083 4.533 4.460 -0.017 0.000 0.416 42 C C 2.382 177.467 174.990 0.159 0.000 1.305 42 C CA 0.573 59.682 59.018 0.152 0.000 1.903 42 C CB -0.361 27.591 27.740 0.352 0.000 2.704 42 C HN 1.084 nan 8.230 nan 0.000 0.629 43 T N 0.460 115.139 114.554 0.208 0.000 3.088 43 T HA -0.083 4.256 4.350 -0.017 0.000 0.259 43 T C 1.546 176.395 174.700 0.249 0.000 1.122 43 T CA 1.500 63.720 62.100 0.200 0.000 1.095 43 T CB -0.478 68.517 68.868 0.212 0.000 0.930 43 T HN 0.926 nan 8.240 nan 0.000 0.508 44 H N 1.175 120.368 119.070 0.206 0.000 2.563 44 H HA 0.414 4.953 4.556 -0.028 0.000 0.264 44 H C 0.750 176.162 175.328 0.139 0.000 0.957 44 H CA 0.746 56.883 56.048 0.149 0.000 1.173 44 H CB 0.237 30.090 29.762 0.152 0.000 1.420 44 H HN 0.567 nan 8.280 nan 0.000 0.551 45 G N 0.183 109.063 108.800 0.135 0.000 2.451 45 G HA2 0.019 3.969 3.960 -0.017 0.000 0.292 45 G HA3 0.019 3.969 3.960 -0.017 0.000 0.292 45 G C -1.773 173.230 174.900 0.171 0.000 1.427 45 G CA -0.684 44.472 45.100 0.095 0.000 0.792 45 G HN 0.123 nan 8.290 nan 0.000 0.498 46 D N 0.588 121.082 120.400 0.157 0.000 2.470 46 D HA 0.337 4.967 4.640 -0.017 0.000 0.226 46 D C -0.513 175.962 176.300 0.292 0.000 1.196 46 D CA -0.118 53.979 54.000 0.162 0.000 0.979 46 D CB 0.005 40.867 40.800 0.105 0.000 1.059 46 D HN 0.374 nan 8.370 nan 0.000 0.515 47 W N 3.085 124.395 121.300 0.017 0.000 3.217 47 W HA 0.563 5.205 4.660 -0.030 0.000 0.323 47 W C -1.563 174.962 176.519 0.010 0.000 1.216 47 W CA -1.137 56.211 57.345 0.005 0.000 1.194 47 W CB 1.913 31.373 29.460 0.000 0.000 1.397 47 W HN 0.205 nan 8.180 nan 0.000 0.537 48 A N 5.115 127.551 122.820 -0.640 0.000 2.276 48 A HA 0.345 4.654 4.320 -0.017 0.000 0.300 48 A C 0.562 177.997 177.584 -0.249 0.000 1.235 48 A CA -0.370 51.431 52.037 -0.393 0.000 0.867 48 A CB 0.795 19.519 19.000 -0.460 0.000 1.137 48 A HN 0.734 nan 8.150 nan 0.000 0.527 49 L N 2.578 123.774 121.223 -0.045 0.000 2.131 49 L HA -0.199 4.131 4.340 -0.017 0.000 0.210 49 L C 2.727 179.598 176.870 0.003 0.000 1.092 49 L CA 1.805 56.679 54.840 0.057 0.000 0.759 49 L CB -0.375 41.723 42.059 0.066 0.000 0.903 49 L HN 0.908 nan 8.230 nan 0.000 0.435 50 S N -1.580 114.083 115.700 -0.061 0.000 2.469 50 S HA -0.157 4.303 4.470 -0.017 0.000 0.238 50 S C 1.293 175.827 174.600 -0.110 0.000 0.998 50 S CA 1.019 59.178 58.200 -0.068 0.000 0.957 50 S CB -0.333 62.822 63.200 -0.075 0.000 0.764 50 S HN 0.375 nan 8.310 nan 0.000 0.514 51 D N 1.700 122.000 120.400 -0.166 0.000 2.349 51 D HA 0.263 4.893 4.640 -0.017 0.000 0.224 51 D C 1.156 177.384 176.300 -0.119 0.000 1.029 51 D CA 0.523 54.421 54.000 -0.171 0.000 0.879 51 D CB 0.042 40.659 40.800 -0.304 0.000 0.906 51 D HN 0.556 nan 8.370 nan 0.000 0.528 52 G N -0.970 107.780 108.800 -0.084 0.000 2.945 52 G HA2 0.412 4.361 3.960 -0.017 0.000 0.156 52 G HA3 0.412 4.361 3.960 -0.017 0.000 0.156 52 G C -1.022 173.671 174.900 -0.345 0.000 1.375 52 G CA -0.403 44.632 45.100 -0.108 0.000 1.039 52 G HN 0.059 nan 8.290 nan 0.000 0.586 53 Y N -1.146 119.234 120.300 0.134 0.000 2.391 53 Y HA 0.520 5.060 4.550 -0.017 0.000 0.341 53 Y C -0.499 175.453 175.900 0.087 0.000 0.965 53 Y CA -0.720 57.437 58.100 0.096 0.000 1.067 53 Y CB 2.376 40.887 38.460 0.085 0.000 1.199 53 Y HN 0.336 nan 8.280 nan 0.000 0.450 54 L N 4.111 125.459 121.223 0.208 0.000 2.272 54 L HA 0.467 4.797 4.340 -0.017 0.000 0.289 54 L C -0.957 175.987 176.870 0.125 0.000 1.032 54 L CA -0.235 54.690 54.840 0.142 0.000 0.810 54 L CB 0.902 43.022 42.059 0.101 0.000 1.205 54 L HN 0.636 nan 8.230 nan 0.000 0.422 55 D N 4.485 124.942 120.400 0.096 0.000 2.446 55 D HA 0.568 5.197 4.640 -0.017 0.000 0.251 55 D C 0.663 176.987 176.300 0.040 0.000 1.137 55 D CA 0.725 54.762 54.000 0.061 0.000 0.890 55 D CB 0.839 41.669 40.800 0.049 0.000 1.071 55 D HN 0.864 nan 8.370 nan 0.000 0.528 56 G N 4.674 113.495 108.800 0.034 0.000 2.565 56 G HA2 -0.336 3.613 3.960 -0.017 0.000 0.295 56 G HA3 -0.336 3.613 3.960 -0.017 0.000 0.295 56 G C 0.519 175.432 174.900 0.021 0.000 1.165 56 G CA 0.640 45.754 45.100 0.024 0.000 0.977 56 G HN 0.632 nan 8.290 nan 0.000 0.546 57 D N 0.348 120.745 120.400 -0.004 0.000 2.388 57 D HA 0.368 4.997 4.640 -0.017 0.000 0.221 57 D C 0.558 176.835 176.300 -0.038 0.000 1.133 57 D CA -0.162 53.807 54.000 -0.052 0.000 0.831 57 D CB 0.263 40.991 40.800 -0.119 0.000 0.962 57 D HN 0.413 nan 8.370 nan 0.000 0.502 58 I N 1.281 121.858 120.570 0.013 0.000 2.406 58 I HA 0.300 4.460 4.170 -0.017 0.000 0.290 58 I C -0.254 175.917 176.117 0.090 0.000 0.999 58 I CA -1.406 59.920 61.300 0.045 0.000 1.124 58 I CB 1.609 39.629 38.000 0.033 0.000 1.289 58 I HN -0.152 nan 8.210 nan 0.000 0.441 59 V N 6.956 126.952 119.914 0.137 0.000 2.439 59 V HA 0.379 4.488 4.120 -0.017 0.000 0.282 59 V C 0.012 176.242 176.094 0.227 0.000 1.039 59 V CA -0.329 62.080 62.300 0.181 0.000 0.913 59 V CB 1.780 33.713 31.823 0.184 0.000 0.983 59 V HN 0.870 nan 8.190 nan 0.000 0.460 60 E N 5.280 125.623 120.200 0.239 0.000 2.156 60 E HA 0.297 4.637 4.350 -0.017 0.000 0.279 60 E C -0.881 175.910 176.600 0.319 0.000 0.965 60 E CA -0.645 55.914 56.400 0.266 0.000 0.789 60 E CB 1.287 31.154 29.700 0.278 0.000 1.098 60 E HN 0.891 nan 8.360 nan 0.000 0.397 61 C N 4.598 124.091 119.300 0.322 0.000 2.566 61 C HA 0.167 4.617 4.460 -0.017 0.000 0.393 61 C C 1.797 176.947 174.990 0.267 0.000 1.309 61 C CA 0.066 59.289 59.018 0.343 0.000 1.801 61 C CB -0.732 27.213 27.740 0.341 0.000 2.493 61 C HN 0.873 nan 8.230 nan 0.000 0.575 62 T N 3.402 118.144 114.554 0.312 0.000 3.148 62 T HA -0.066 4.274 4.350 -0.017 0.000 0.253 62 T C 1.309 175.802 174.700 -0.345 0.000 1.134 62 T CA 0.316 62.551 62.100 0.224 0.000 1.051 62 T CB -0.147 68.948 68.868 0.377 0.000 0.959 62 T HN 0.640 nan 8.240 nan 0.000 0.525 63 L N 1.213 121.970 121.223 -0.777 0.000 2.084 63 L HA 0.245 4.574 4.340 -0.017 0.000 0.202 63 L C 1.391 177.470 176.870 -1.319 0.000 1.074 63 L CA 1.660 55.744 54.840 -1.260 0.000 0.757 63 L CB -0.238 40.910 42.059 -1.518 0.000 0.918 63 L HN 0.373 nan 8.230 nan 0.000 0.444 64 H N -3.015 115.669 119.070 -0.643 0.000 2.916 64 H HA 0.313 4.855 4.556 -0.024 0.000 0.262 64 H C -0.397 174.560 175.328 -0.619 0.000 1.178 64 H CA 0.091 55.713 56.048 -0.711 0.000 1.090 64 H CB 0.203 29.802 29.762 -0.272 0.000 1.657 64 H HN 0.122 nan 8.280 nan 0.000 0.601 65 F N -0.720 119.255 119.950 0.041 0.000 2.884 65 F HA -0.224 4.293 4.527 -0.016 0.000 0.294 65 F C 1.446 177.240 175.800 -0.010 0.000 0.723 65 F CA 0.256 58.274 58.000 0.030 0.000 1.294 65 F CB -1.762 37.246 39.000 0.013 0.000 1.551 65 F HN 0.364 nan 8.300 nan 0.000 0.363 66 G N 1.113 109.945 108.800 0.054 0.000 2.614 66 G HA2 0.458 4.407 3.960 -0.017 0.000 0.239 66 G HA3 0.458 4.407 3.960 -0.017 0.000 0.239 66 G C -0.217 174.626 174.900 -0.095 0.000 1.240 66 G CA -0.232 44.814 45.100 -0.091 0.000 0.842 66 G HN 0.285 nan 8.290 nan 0.000 0.584 67 K N -0.298 119.910 120.400 -0.320 0.000 2.508 67 K HA 0.583 4.893 4.320 -0.017 0.000 0.260 67 K C -1.421 174.871 176.600 -0.513 0.000 0.949 67 K CA -0.539 55.617 56.287 -0.218 0.000 0.834 67 K CB 2.211 34.668 32.500 -0.071 0.000 1.365 67 K HN 0.409 nan 8.250 nan 0.000 0.437 71 R N 2.032 122.242 120.500 -0.483 0.000 2.075 71 R HA 0.009 4.339 4.340 -0.017 0.000 0.226 71 R C 1.933 178.173 176.300 -0.100 0.000 1.114 71 R CA 2.246 58.044 56.100 -0.503 0.000 0.972 71 R CB -0.006 30.008 30.300 -0.476 0.000 0.869 71 R HN 0.773 nan 8.270 nan 0.000 0.437 72 T N -4.815 109.703 114.554 -0.060 0.000 2.985 72 T HA 0.259 4.599 4.350 -0.017 0.000 0.254 72 T C 1.235 175.952 174.700 0.029 0.000 1.021 72 T CA 0.439 62.542 62.100 0.004 0.000 0.957 72 T CB 1.014 69.886 68.868 0.007 0.000 1.047 72 T HN 0.370 nan 8.240 nan 0.000 0.511 73 G N 1.997 110.822 108.800 0.042 0.000 2.184 73 G HA2 -0.275 3.674 3.960 -0.017 0.000 0.264 73 G HA3 -0.275 3.674 3.960 -0.017 0.000 0.264 73 G C 0.034 175.037 174.900 0.171 0.000 0.975 73 G CA 0.313 45.459 45.100 0.077 0.000 0.642 73 G HN 0.675 nan 8.290 nan 0.000 0.536 74 K N 0.321 120.802 120.400 0.135 0.000 2.295 74 K HA 0.430 4.739 4.320 -0.017 0.000 0.270 74 K C 0.862 177.568 176.600 0.177 0.000 1.011 74 K CA -0.485 55.883 56.287 0.135 0.000 0.953 74 K CB 1.487 34.025 32.500 0.063 0.000 0.956 74 K HN 0.044 nan 8.250 nan 0.000 0.477 75 V N 4.114 124.099 119.914 0.119 0.000 2.585 75 V HA -0.051 4.059 4.120 -0.017 0.000 0.296 75 V C 1.181 177.217 176.094 -0.097 0.000 1.035 75 V CA 0.571 62.825 62.300 -0.077 0.000 1.084 75 V CB 0.765 32.529 31.823 -0.098 0.000 0.953 75 V HN 0.727 nan 8.190 nan 0.000 0.483 76 K N 2.733 123.030 120.400 -0.172 0.000 2.399 76 K HA 0.474 4.784 4.320 -0.017 0.000 0.196 76 K C 0.267 176.795 176.600 -0.120 0.000 1.103 76 K CA 0.653 56.876 56.287 -0.106 0.000 0.986 76 K CB 1.340 33.802 32.500 -0.062 0.000 0.952 76 K HN 0.747 nan 8.250 nan 0.000 0.541 77 A N 1.009 123.717 122.820 -0.187 0.000 2.517 77 A HA 0.546 4.856 4.320 -0.017 0.000 0.297 77 A C -0.711 176.763 177.584 -0.184 0.000 1.050 77 A CA -0.720 51.233 52.037 -0.140 0.000 0.694 77 A CB 0.850 19.797 19.000 -0.088 0.000 1.277 77 A HN 0.075 nan 8.150 nan 0.000 0.400 78 L N 2.497 123.638 121.223 -0.135 0.000 2.482 78 L HA 0.234 4.563 4.340 -0.017 0.000 0.273 78 L C -0.923 175.852 176.870 -0.158 0.000 1.228 78 L CA -1.119 53.630 54.840 -0.152 0.000 0.827 78 L CB 0.627 42.623 42.059 -0.104 0.000 1.099 78 L HN 0.635 nan 8.230 nan 0.000 0.494 79 P HA 0.040 nan 4.420 nan 0.000 0.249 79 P C -0.011 177.017 177.300 -0.454 0.000 1.229 79 P CA 0.043 62.909 63.100 -0.390 0.000 0.788 79 P CB 0.201 31.542 31.700 -0.599 0.000 1.072 80 A N -0.227 122.380 122.820 -0.354 0.000 2.540 80 A HA 0.055 4.365 4.320 -0.017 0.000 0.239 80 A C 1.367 178.886 177.584 -0.108 0.000 1.061 80 A CA 0.140 52.059 52.037 -0.197 0.000 0.758 80 A CB -0.483 18.238 19.000 -0.464 0.000 0.991 80 A HN 0.361 nan 8.150 nan 0.000 0.502 81 C N 1.992 121.314 119.300 0.038 0.000 2.683 81 C HA 0.354 4.804 4.460 -0.017 0.000 0.491 81 C C 0.751 175.794 174.990 0.088 0.000 1.342 81 C CA 0.248 59.293 59.018 0.046 0.000 2.476 81 C CB -0.603 27.179 27.740 0.070 0.000 3.150 81 C HN 0.805 nan 8.230 nan 0.000 0.551 82 K N 2.423 122.917 120.400 0.157 0.000 2.164 82 K HA 0.450 4.760 4.320 -0.017 0.000 0.258 82 K C -2.658 174.096 176.600 0.257 0.000 0.951 82 K CA -1.432 54.950 56.287 0.159 0.000 0.844 82 K CB 1.321 33.899 32.500 0.130 0.000 1.099 82 K HN 0.255 nan 8.250 nan 0.000 0.435 83 P HA 0.112 nan 4.420 nan 0.000 0.274 83 P C -0.325 177.033 177.300 0.098 0.000 1.246 83 P CA -0.312 62.922 63.100 0.222 0.000 0.795 83 P CB 0.480 32.255 31.700 0.126 0.000 1.006 84 I N -2.330 118.228 120.570 -0.019 0.000 2.566 84 I HA 0.476 4.635 4.170 -0.017 0.000 0.303 84 I C 0.125 176.205 176.117 -0.061 0.000 0.983 84 I CA -1.333 59.879 61.300 -0.147 0.000 1.235 84 I CB 1.117 38.873 38.000 -0.407 0.000 1.386 84 I HN 0.113 nan 8.210 nan 0.000 0.494 85 K N 2.940 123.308 120.400 -0.054 0.000 2.295 85 K HA 0.429 4.738 4.320 -0.017 0.000 0.270 85 K C -0.810 175.751 176.600 -0.065 0.000 1.011 85 K CA -0.479 55.740 56.287 -0.113 0.000 0.953 85 K CB 1.526 33.894 32.500 -0.220 0.000 0.956 85 K HN 0.411 nan 8.250 nan 0.000 0.477 86 V N 3.903 123.736 119.914 -0.136 0.000 2.483 86 V HA 0.399 4.508 4.120 -0.017 0.000 0.295 86 V C -0.756 175.238 176.094 -0.168 0.000 1.035 86 V CA -0.689 61.609 62.300 -0.003 0.000 0.896 86 V CB 0.829 32.671 31.823 0.031 0.000 0.986 86 V HN 0.491 nan 8.190 nan 0.000 0.447 87 F N 4.108 124.099 119.950 0.068 0.000 2.508 87 F HA 0.602 5.078 4.527 -0.085 0.000 0.325 87 F C -2.162 173.696 175.800 0.096 0.000 1.090 87 F CA -2.651 55.382 58.000 0.054 0.000 0.945 87 F CB 1.596 40.620 39.000 0.040 0.000 1.156 87 F HN 0.299 nan 8.300 nan 0.000 0.463 88 P HA 0.268 nan 4.420 nan 0.000 0.268 88 P C -0.921 176.632 177.300 0.423 0.000 1.205 88 P CA 0.064 63.328 63.100 0.274 0.000 0.771 88 P CB 0.870 32.661 31.700 0.151 0.000 0.858 89 I N 1.545 122.357 120.570 0.403 0.000 2.619 89 I HA 0.463 4.623 4.170 -0.017 0.000 0.292 89 I C -0.991 175.179 176.117 0.090 0.000 1.100 89 I CA -0.907 60.569 61.300 0.293 0.000 1.043 89 I CB 1.802 39.898 38.000 0.160 0.000 1.239 89 I HN 0.146 nan 8.210 nan 0.000 0.420 90 K N 6.604 126.916 120.400 -0.147 0.000 2.443 90 K HA 0.637 4.947 4.320 -0.017 0.000 0.252 90 K C -1.982 174.439 176.600 -0.299 0.000 0.933 90 K CA -0.627 55.407 56.287 -0.421 0.000 0.792 90 K CB 2.134 33.958 32.500 -1.127 0.000 1.185 90 K HN 0.426 nan 8.250 nan 0.000 0.425 91 V N 4.570 124.337 119.914 -0.246 0.000 2.347 91 V HA 0.293 4.402 4.120 -0.017 0.000 0.280 91 V C -0.740 175.241 176.094 -0.188 0.000 1.021 91 V CA -0.631 61.537 62.300 -0.219 0.000 0.847 91 V CB 1.007 32.714 31.823 -0.192 0.000 0.990 91 V HN 0.859 nan 8.190 nan 0.000 0.444 92 E N 3.863 123.962 120.200 -0.168 0.000 2.218 92 E HA 0.715 5.055 4.350 -0.017 0.000 0.263 92 E C 0.569 177.117 176.600 -0.088 0.000 0.879 92 E CA -0.244 56.060 56.400 -0.160 0.000 0.762 92 E CB 1.975 31.522 29.700 -0.256 0.000 1.166 92 E HN 0.820 nan 8.360 nan 0.000 0.415 93 G N 4.609 113.366 108.800 -0.072 0.000 2.596 93 G HA2 -0.397 3.552 3.960 -0.017 0.000 0.304 93 G HA3 -0.397 3.552 3.960 -0.017 0.000 0.304 93 G C 0.197 175.076 174.900 -0.034 0.000 1.189 93 G CA 0.746 45.821 45.100 -0.043 0.000 0.986 93 G HN 0.865 nan 8.290 nan 0.000 0.548 94 D N 1.174 121.563 120.400 -0.019 0.000 2.593 94 D HA 0.368 4.997 4.640 -0.017 0.000 0.241 94 D C 0.254 176.546 176.300 -0.014 0.000 1.257 94 D CA 0.158 54.148 54.000 -0.017 0.000 0.828 94 D CB 0.162 40.963 40.800 0.002 0.000 1.049 94 D HN 0.662 nan 8.370 nan 0.000 0.490 95 E N -0.002 120.198 120.200 0.001 0.000 2.210 95 E HA 0.452 4.791 4.350 -0.017 0.000 0.266 95 E C -0.906 175.687 176.600 -0.013 0.000 0.883 95 E CA -1.135 55.315 56.400 0.083 0.000 0.761 95 E CB 2.993 32.852 29.700 0.265 0.000 1.156 95 E HN -0.085 nan 8.360 nan 0.000 0.412 96 V N 4.125 123.920 119.914 -0.197 0.000 2.370 96 V HA 0.221 4.330 4.120 -0.017 0.000 0.279 96 V C -0.161 175.764 176.094 -0.281 0.000 1.029 96 V CA -0.462 61.642 62.300 -0.327 0.000 0.870 96 V CB 0.665 32.153 31.823 -0.558 0.000 0.984 96 V HN 0.613 nan 8.190 nan 0.000 0.451 97 H N 2.796 121.746 119.070 -0.200 0.000 2.569 97 H HA 0.713 5.258 4.556 -0.018 0.000 0.357 97 H C -1.104 174.285 175.328 0.102 0.000 1.153 97 H CA -0.608 55.407 56.048 -0.054 0.000 1.193 97 H CB 2.704 32.468 29.762 0.002 0.000 1.602 97 H HN 0.403 nan 8.280 nan 0.000 0.523 98 V N 1.870 121.931 119.914 0.244 0.000 2.735 98 V HA 0.021 4.130 4.120 -0.017 0.000 0.310 98 V C -0.184 176.033 176.094 0.206 0.000 1.061 98 V CA -0.853 61.596 62.300 0.248 0.000 0.913 98 V CB 2.318 34.118 31.823 -0.039 0.000 1.005 98 V HN 0.717 nan 8.190 nan 0.000 0.428 99 D N 3.457 123.881 120.400 0.040 0.000 2.441 99 D HA 0.273 4.903 4.640 -0.017 0.000 0.221 99 D C 0.913 177.230 176.300 0.027 0.000 1.156 99 D CA -0.074 53.784 54.000 -0.236 0.000 0.896 99 D CB 1.176 41.554 40.800 -0.704 0.000 1.028 99 D HN 0.468 nan 8.370 nan 0.000 0.509 100 L N 2.392 123.636 121.223 0.036 0.000 2.362 100 L HA -0.055 4.274 4.340 -0.017 0.000 0.219 100 L C 1.487 178.487 176.870 0.217 0.000 1.134 100 L CA 0.609 55.529 54.840 0.134 0.000 0.807 100 L CB -0.016 42.066 42.059 0.040 0.000 0.927 100 L HN 0.270 nan 8.230 nan 0.000 0.447 101 D N -0.500 119.944 120.400 0.073 0.000 2.339 101 D HA -0.029 4.601 4.640 -0.017 0.000 0.217 101 D C 0.811 177.103 176.300 -0.013 0.000 1.050 101 D CA 0.353 54.371 54.000 0.030 0.000 0.856 101 D CB 0.251 41.037 40.800 -0.024 0.000 0.922 101 D HN 0.097 nan 8.370 nan 0.000 0.518 102 N N -0.054 118.636 118.700 -0.017 0.000 2.433 102 N HA 0.171 4.900 4.740 -0.017 0.000 0.270 102 N C 0.063 175.428 175.510 -0.241 0.000 1.354 102 N CA -0.146 52.840 53.050 -0.107 0.000 0.889 102 N CB 1.276 39.688 38.487 -0.125 0.000 1.285 102 N HN 0.024 nan 8.380 nan 0.000 0.503 103 G N 0.652 109.168 108.800 -0.473 0.000 2.365 103 G HA2 0.278 4.228 3.960 -0.017 0.000 0.249 103 G HA3 0.278 4.228 3.960 -0.017 0.000 0.249 103 G C -0.148 174.410 174.900 -0.569 0.000 1.288 103 G CA 0.179 44.545 45.100 -1.223 0.000 0.887 103 G HN 0.184 nan 8.290 nan 0.000 0.524 104 E N 1.145 121.072 120.200 -0.456 0.000 2.390 104 E HA 0.244 4.583 4.350 -0.017 0.000 0.277 104 E C -0.679 175.820 176.600 -0.167 0.000 0.939 104 E CA -0.859 55.402 56.400 -0.231 0.000 0.769 104 E CB 2.252 31.862 29.700 -0.150 0.000 1.251 104 E HN 0.306 nan 8.360 nan 0.000 0.450 105 L N 2.454 123.616 121.223 -0.102 0.000 2.367 105 L HA 0.304 4.634 4.340 -0.017 0.000 0.275 105 L C 0.380 177.228 176.870 -0.036 0.000 1.129 105 L CA 0.227 55.034 54.840 -0.054 0.000 0.839 105 L CB 0.162 42.205 42.059 -0.028 0.000 1.133 105 L HN 0.319 nan 8.230 nan 0.000 0.453 106 K N 0.000 120.390 120.400 -0.017 0.000 2.780 106 K HA 0.000 4.310 4.320 -0.017 0.000 0.191 106 K CA 0.000 56.285 56.287 -0.004 0.000 0.838 106 K CB 0.000 32.503 32.500 0.005 0.000 1.064 106 K HN 0.000 nan 8.250 nan 0.000 0.543