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 3nct_1_D DATA FIRST_RESID 4 DATA SEQUENCE ELTLNVLQTX NAQEYEDIRA AGSDERRELT HAVXRELDAP DNWTXNGEYG DATA SEQUENCE SEFGGFFPVQ VRFTPAHERF HLALCSPGDV SQVWVLVLVN AGGEPFAVVQ DATA SEQUENCE VQRRFASEAV SHSLALAASL DTQGYSVNDI IHILXAEGGQ 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 4 E HA 0.000 nan 4.350 nan 0.000 0.291 4 E C 0.000 176.613 176.600 0.022 0.000 1.382 4 E CA 0.000 56.407 56.400 0.012 0.000 0.976 4 E CB 0.000 29.704 29.700 0.007 0.000 0.812 5 L N 3.222 124.464 121.223 0.032 0.000 2.594 5 L HA 0.300 4.640 4.340 0.001 0.000 0.245 5 L C 0.042 176.945 176.870 0.055 0.000 1.460 5 L CA -0.084 54.777 54.840 0.034 0.000 0.865 5 L CB 0.898 42.976 42.059 0.032 0.000 1.131 5 L HN 0.408 nan 8.230 nan 0.000 0.506 6 T N -2.578 112.010 114.554 0.056 0.000 2.788 6 T HA 0.200 4.551 4.350 0.001 0.000 0.280 6 T C 1.300 176.061 174.700 0.101 0.000 0.984 6 T CA -0.492 61.650 62.100 0.071 0.000 0.972 6 T CB 0.954 69.855 68.868 0.056 0.000 1.039 6 T HN 0.236 nan 8.240 nan 0.000 0.530 7 L N 1.310 122.602 121.223 0.115 0.000 2.013 7 L HA -0.102 4.238 4.340 0.001 0.000 0.212 7 L C 2.386 179.345 176.870 0.149 0.000 1.073 7 L CA 2.270 57.206 54.840 0.159 0.000 0.753 7 L CB -1.566 40.562 42.059 0.116 0.000 0.890 7 L HN 0.900 nan 8.230 nan 0.000 0.432 8 N N -1.003 117.755 118.700 0.097 0.000 2.094 8 N HA -0.193 4.547 4.740 0.001 0.000 0.191 8 N C 1.685 177.254 175.510 0.098 0.000 1.023 8 N CA 1.916 55.017 53.050 0.085 0.000 0.857 8 N CB -0.266 38.255 38.487 0.056 0.000 1.013 8 N HN 0.284 nan 8.380 nan 0.000 0.426 9 V N 0.692 120.659 119.914 0.087 0.000 2.307 9 V HA -0.176 3.944 4.120 0.001 0.000 0.245 9 V C 2.317 178.473 176.094 0.104 0.000 1.045 9 V CA 1.348 63.691 62.300 0.072 0.000 1.024 9 V CB -0.589 31.258 31.823 0.039 0.000 0.651 9 V HN 0.353 nan 8.190 nan 0.000 0.449 10 L N -0.447 120.868 121.223 0.155 0.000 2.079 10 L HA -0.257 4.083 4.340 0.001 0.000 0.210 10 L C 2.561 179.674 176.870 0.405 0.000 1.081 10 L CA 1.654 56.651 54.840 0.261 0.000 0.752 10 L CB -0.564 41.651 42.059 0.259 0.000 0.896 10 L HN 0.394 nan 8.230 nan 0.000 0.433 11 Q N -1.368 118.625 119.800 0.322 0.000 2.435 11 Q HA -0.005 4.336 4.340 0.001 0.000 0.207 11 Q C 0.776 176.920 176.000 0.241 0.000 0.956 11 Q CA 0.452 56.435 55.803 0.299 0.000 0.917 11 Q CB 0.214 29.066 28.738 0.190 0.000 0.997 11 Q HN 0.375 nan 8.270 nan 0.000 0.497 15 A N -0.291 122.612 122.820 0.138 0.000 1.892 15 A HA -0.261 4.060 4.320 0.001 0.000 0.218 15 A C 1.889 179.545 177.584 0.120 0.000 1.188 15 A CA 2.771 54.869 52.037 0.103 0.000 0.631 15 A CB -1.116 17.906 19.000 0.037 0.000 0.822 15 A HN 0.737 nan 8.150 nan 0.000 0.447 16 Q N -0.134 119.715 119.800 0.081 0.000 2.135 16 Q HA -0.172 4.168 4.340 0.001 0.000 0.204 16 Q C 1.788 177.818 176.000 0.049 0.000 0.981 16 Q CA 2.265 58.101 55.803 0.056 0.000 0.856 16 Q CB -0.390 28.370 28.738 0.037 0.000 0.902 16 Q HN 0.785 nan 8.270 nan 0.000 0.425 17 E N -1.613 118.614 120.200 0.045 0.000 2.208 17 E HA -0.147 4.204 4.350 0.001 0.000 0.193 17 E C 1.552 178.097 176.600 -0.092 0.000 0.988 17 E CA 0.698 57.082 56.400 -0.027 0.000 0.828 17 E CB -0.085 29.583 29.700 -0.053 0.000 0.763 17 E HN 0.437 nan 8.360 nan 0.000 0.478 18 Y N 1.387 121.675 120.300 -0.019 0.000 2.133 18 Y HA -0.185 4.365 4.550 0.001 0.000 0.287 18 Y C 2.395 178.277 175.900 -0.029 0.000 1.134 18 Y CA 1.129 59.206 58.100 -0.038 0.000 1.133 18 Y CB 0.089 38.493 38.460 -0.094 0.000 0.987 18 Y HN -0.032 nan 8.280 nan 0.000 0.502 19 E N 0.173 120.446 120.200 0.123 0.000 2.118 19 E HA -0.205 4.146 4.350 0.001 0.000 0.195 19 E C 1.641 178.256 176.600 0.024 0.000 0.992 19 E CA 1.406 57.841 56.400 0.059 0.000 0.804 19 E CB -0.372 29.355 29.700 0.044 0.000 0.741 19 E HN 0.533 nan 8.360 nan 0.000 0.458 20 D N 0.473 120.879 120.400 0.010 0.000 2.144 20 D HA -0.106 4.534 4.640 0.001 0.000 0.199 20 D C 2.078 178.368 176.300 -0.017 0.000 0.984 20 D CA 0.670 54.665 54.000 -0.008 0.000 0.834 20 D CB -0.185 40.604 40.800 -0.017 0.000 0.955 20 D HN 0.237 nan 8.370 nan 0.000 0.465 21 I N 0.296 120.849 120.570 -0.029 0.000 2.286 21 I HA -0.152 4.018 4.170 0.001 0.000 0.245 21 I C 2.588 178.699 176.117 -0.009 0.000 1.104 21 I CA 0.474 61.755 61.300 -0.031 0.000 1.397 21 I CB -0.188 37.775 38.000 -0.063 0.000 1.072 21 I HN -0.057 nan 8.210 nan 0.000 0.417 22 R N 1.745 122.250 120.500 0.008 0.000 2.091 22 R HA -0.192 4.148 4.340 0.001 0.000 0.238 22 R C 2.215 178.512 176.300 -0.004 0.000 1.136 22 R CA 1.846 57.951 56.100 0.009 0.000 0.959 22 R CB -0.212 30.099 30.300 0.019 0.000 0.856 22 R HN 0.349 nan 8.270 nan 0.000 0.437 23 A N 0.483 123.300 122.820 -0.005 0.000 2.014 23 A HA 0.018 4.338 4.320 0.001 0.000 0.218 23 A C 2.277 179.853 177.584 -0.012 0.000 1.163 23 A CA 1.317 53.348 52.037 -0.009 0.000 0.652 23 A CB -0.428 18.567 19.000 -0.007 0.000 0.808 23 A HN 0.507 nan 8.150 nan 0.000 0.449 24 A N -1.239 121.573 122.820 -0.013 0.000 2.015 24 A HA 0.423 4.744 4.320 0.001 0.000 0.219 24 A C 1.344 178.919 177.584 -0.015 0.000 1.163 24 A CA 1.659 53.687 52.037 -0.014 0.000 0.646 24 A CB -0.632 18.358 19.000 -0.017 0.000 0.806 24 A HN 1.885 nan 8.150 nan 0.000 0.448 25 G N -2.962 105.829 108.800 -0.015 0.000 2.353 25 G HA2 0.257 4.217 3.960 0.001 0.000 0.308 25 G HA3 0.257 4.217 3.960 0.001 0.000 0.308 25 G C 0.429 175.319 174.900 -0.016 0.000 1.418 25 G CA 0.375 45.465 45.100 -0.016 0.000 0.966 25 G HN 0.391 nan 8.290 nan 0.000 0.638 26 S N -0.565 115.124 115.700 -0.018 0.000 2.370 26 S HA -0.151 4.320 4.470 0.001 0.000 0.226 26 S C 2.111 176.696 174.600 -0.025 0.000 1.033 26 S CA 2.561 60.751 58.200 -0.016 0.000 1.011 26 S CB -0.414 62.773 63.200 -0.022 0.000 0.852 26 S HN 0.679 nan 8.310 nan 0.000 0.457 27 D N 0.910 121.290 120.400 -0.033 0.000 2.097 27 D HA -0.151 4.490 4.640 0.001 0.000 0.195 27 D C 1.753 178.030 176.300 -0.038 0.000 0.989 27 D CA 1.288 55.262 54.000 -0.043 0.000 0.827 27 D CB -0.859 39.920 40.800 -0.035 0.000 0.966 27 D HN 0.436 nan 8.370 nan 0.000 0.456 28 E N 0.552 120.737 120.200 -0.026 0.000 2.077 28 E HA -0.111 4.240 4.350 0.001 0.000 0.193 28 E C 2.205 178.794 176.600 -0.017 0.000 0.989 28 E CA 0.766 57.154 56.400 -0.021 0.000 0.800 28 E CB -0.201 29.488 29.700 -0.019 0.000 0.746 28 E HN 0.205 nan 8.360 nan 0.000 0.452 29 R N 0.605 121.100 120.500 -0.009 0.000 2.081 29 R HA -0.107 4.233 4.340 0.001 0.000 0.235 29 R C 2.385 178.692 176.300 0.013 0.000 1.131 29 R CA 1.466 57.572 56.100 0.010 0.000 0.960 29 R CB -0.072 30.239 30.300 0.018 0.000 0.856 29 R HN 0.055 nan 8.270 nan 0.000 0.436 30 R N 0.798 121.291 120.500 -0.013 0.000 2.083 30 R HA -0.174 4.167 4.340 0.001 0.000 0.237 30 R C 1.856 178.022 176.300 -0.224 0.000 1.137 30 R CA 2.121 58.164 56.100 -0.095 0.000 0.951 30 R CB -0.099 30.072 30.300 -0.214 0.000 0.851 30 R HN 0.370 nan 8.270 nan 0.000 0.434 31 E N 0.403 120.536 120.200 -0.111 0.000 2.058 31 E HA -0.250 4.100 4.350 0.001 0.000 0.194 31 E C 2.018 178.639 176.600 0.035 0.000 0.997 31 E CA 1.466 57.852 56.400 -0.023 0.000 0.801 31 E CB -0.269 29.432 29.700 0.002 0.000 0.746 31 E HN 0.227 nan 8.360 nan 0.000 0.450 32 L N 1.155 122.393 121.223 0.025 0.000 2.012 32 L HA -0.176 4.165 4.340 0.001 0.000 0.210 32 L C 2.237 179.171 176.870 0.106 0.000 1.073 32 L CA 2.033 56.906 54.840 0.055 0.000 0.748 32 L CB -0.801 41.278 42.059 0.034 0.000 0.891 32 L HN 0.037 nan 8.230 nan 0.000 0.431 33 T N -1.337 113.274 114.554 0.096 0.000 2.720 33 T HA -0.225 4.125 4.350 0.001 0.000 0.268 33 T C 1.701 176.543 174.700 0.236 0.000 1.037 33 T CA 1.962 64.143 62.100 0.134 0.000 1.144 33 T CB -0.549 68.371 68.868 0.086 0.000 0.864 33 T HN 0.601 nan 8.240 nan 0.000 0.444 34 H N 0.362 119.528 119.070 0.161 0.000 2.389 34 H HA 0.107 4.663 4.556 0.001 0.000 0.299 34 H C 2.593 177.987 175.328 0.110 0.000 1.081 34 H CA 0.592 56.723 56.048 0.137 0.000 1.345 34 H CB -0.035 29.794 29.762 0.112 0.000 1.393 34 H HN 0.368 nan 8.280 nan 0.000 0.520 35 A N 1.239 124.190 122.820 0.219 0.000 1.933 35 A HA -0.071 4.249 4.320 0.001 0.000 0.218 35 A C 1.582 179.252 177.584 0.144 0.000 1.175 35 A CA 0.706 52.835 52.037 0.153 0.000 0.628 35 A CB -0.577 18.490 19.000 0.112 0.000 0.814 35 A HN 0.080 nan 8.150 nan 0.000 0.444 39 E N 1.310 121.621 120.200 0.184 0.000 2.489 39 E HA 0.191 4.542 4.350 0.001 0.000 0.193 39 E C 0.095 176.775 176.600 0.132 0.000 1.057 39 E CA 0.339 56.844 56.400 0.175 0.000 0.866 39 E CB 0.586 30.471 29.700 0.307 0.000 0.916 39 E HN 0.363 nan 8.360 nan 0.000 0.500 40 L N 1.237 122.561 121.223 0.168 0.000 2.334 40 L HA 0.355 4.695 4.340 0.001 0.000 0.273 40 L C -0.246 176.691 176.870 0.111 0.000 1.013 40 L CA -0.802 54.125 54.840 0.145 0.000 0.816 40 L CB 1.547 43.776 42.059 0.284 0.000 1.278 40 L HN -0.264 nan 8.230 nan 0.000 0.431 41 D N 2.240 122.666 120.400 0.043 0.000 2.425 41 D HA 0.446 5.086 4.640 0.001 0.000 0.240 41 D C -0.374 175.923 176.300 -0.004 0.000 1.080 41 D CA -0.197 53.816 54.000 0.022 0.000 0.836 41 D CB 2.193 42.980 40.800 -0.022 0.000 1.125 41 D HN 0.523 nan 8.370 nan 0.000 0.525 42 A N 3.788 126.657 122.820 0.083 0.000 2.363 42 A HA 0.566 4.886 4.320 0.001 0.000 0.270 42 A C -1.999 175.562 177.584 -0.037 0.000 1.121 42 A CA -0.940 51.156 52.037 0.100 0.000 0.800 42 A CB 0.113 19.285 19.000 0.287 0.000 1.052 42 A HN 0.319 nan 8.150 nan 0.000 0.493 43 P HA 0.196 nan 4.420 nan 0.000 0.272 43 P C -0.771 176.482 177.300 -0.078 0.000 1.240 43 P CA -0.372 62.550 63.100 -0.297 0.000 0.791 43 P CB 0.367 31.624 31.700 -0.738 0.000 0.978 44 D N 0.395 120.777 120.400 -0.031 0.000 2.443 44 D HA 0.020 4.661 4.640 0.001 0.000 0.239 44 D C 0.717 177.134 176.300 0.196 0.000 1.136 44 D CA 0.718 54.760 54.000 0.070 0.000 0.879 44 D CB -0.430 40.395 40.800 0.041 0.000 1.195 44 D HN 0.362 nan 8.370 nan 0.000 0.443 45 N N -0.581 118.229 118.700 0.182 0.000 2.936 45 N HA -0.199 4.542 4.740 0.001 0.000 0.236 45 N C -1.048 174.599 175.510 0.227 0.000 0.930 45 N CA 0.856 54.013 53.050 0.179 0.000 0.966 45 N CB -0.816 37.759 38.487 0.147 0.000 1.090 45 N HN 0.429 nan 8.380 nan 0.000 0.592 46 W N 1.020 122.309 121.300 -0.019 0.000 2.512 46 W HA 0.541 5.201 4.660 0.001 0.000 0.335 46 W C 1.013 177.542 176.519 0.017 0.000 1.088 46 W CA -0.394 56.942 57.345 -0.015 0.000 1.236 46 W CB 0.579 30.056 29.460 0.028 0.000 1.307 46 W HN -0.033 nan 8.180 nan 0.000 0.567 50 G N 0.096 108.871 108.800 -0.041 0.000 2.476 50 G HA2 0.351 4.311 3.960 0.001 0.000 0.286 50 G HA3 0.351 4.311 3.960 0.001 0.000 0.286 50 G C -0.366 174.118 174.900 -0.693 0.000 1.177 50 G CA -0.231 44.706 45.100 -0.273 0.000 0.870 50 G HN 0.533 nan 8.290 nan 0.000 0.528 51 E N 0.051 119.898 120.200 -0.588 0.000 2.259 51 E HA 0.274 4.624 4.350 0.001 0.000 0.281 51 E C -0.457 175.682 176.600 -0.768 0.000 1.027 51 E CA -0.533 55.387 56.400 -0.799 0.000 0.838 51 E CB 0.639 30.110 29.700 -0.381 0.000 1.066 51 E HN 0.518 nan 8.360 nan 0.000 0.401 52 Y N 2.473 122.630 120.300 -0.239 0.000 2.483 52 Y HA 0.311 4.862 4.550 0.001 0.000 0.258 52 Y C 1.139 176.955 175.900 -0.139 0.000 1.083 52 Y CA 0.256 58.262 58.100 -0.155 0.000 1.283 52 Y CB 1.026 39.406 38.460 -0.133 0.000 1.178 52 Y HN 0.600 nan 8.280 nan 0.000 0.515 53 G N -0.642 108.116 108.800 -0.070 0.000 3.054 53 G HA2 0.237 4.198 3.960 0.001 0.000 0.201 53 G HA3 0.237 4.198 3.960 0.001 0.000 0.201 53 G C 0.314 175.138 174.900 -0.126 0.000 1.694 53 G CA 0.263 45.316 45.100 -0.077 0.000 0.742 53 G HN 0.073 nan 8.290 nan 0.000 0.790 54 S N 0.398 116.017 115.700 -0.136 0.000 2.855 54 S HA 0.152 4.622 4.470 0.001 0.000 0.249 54 S C 1.278 175.794 174.600 -0.140 0.000 1.033 54 S CA 0.661 58.770 58.200 -0.152 0.000 1.038 54 S CB 0.571 63.681 63.200 -0.150 0.000 0.960 54 S HN 0.582 nan 8.310 nan 0.000 0.548 55 E N 1.084 121.167 120.200 -0.195 0.000 2.268 55 E HA -0.094 4.257 4.350 0.001 0.000 0.195 55 E C -0.013 176.615 176.600 0.047 0.000 0.995 55 E CA 0.805 57.114 56.400 -0.152 0.000 0.836 55 E CB -0.453 29.091 29.700 -0.261 0.000 0.763 55 E HN 0.606 nan 8.360 nan 0.000 0.491 56 F N 0.239 120.169 119.950 -0.033 0.000 2.684 56 F HA 0.491 5.019 4.527 0.001 0.000 0.298 56 F C 1.608 177.438 175.800 0.050 0.000 1.120 56 F CA -0.364 57.650 58.000 0.022 0.000 1.332 56 F CB 0.738 39.761 39.000 0.039 0.000 0.986 56 F HN 0.222 nan 8.300 nan 0.000 0.524 57 G N -0.216 108.618 108.800 0.057 0.000 2.279 57 G HA2 -0.118 3.842 3.960 0.001 0.000 0.223 57 G HA3 -0.118 3.842 3.960 0.001 0.000 0.223 57 G C 1.322 175.812 174.900 -0.684 0.000 1.015 57 G CA 0.044 44.976 45.100 -0.279 0.000 0.621 57 G HN 1.099 nan 8.290 nan 0.000 0.506 58 G N -0.571 108.031 108.800 -0.329 0.000 2.148 58 G HA2 -0.232 3.728 3.960 0.001 0.000 0.254 58 G HA3 -0.232 3.728 3.960 0.001 0.000 0.254 58 G C 0.939 175.623 174.900 -0.360 0.000 0.981 58 G CA 0.928 45.846 45.100 -0.303 0.000 0.670 58 G HN 1.131 nan 8.290 nan 0.000 0.528 59 F N -0.408 119.395 119.950 -0.245 0.000 2.293 59 F HA 0.333 4.860 4.527 0.000 0.000 0.300 59 F C 1.265 176.603 175.800 -0.770 0.000 1.086 59 F CA 0.773 58.397 58.000 -0.627 0.000 1.375 59 F CB -0.149 38.228 39.000 -1.039 0.000 1.045 59 F HN 0.176 nan 8.300 nan 0.000 0.516 60 F N -1.126 118.909 119.950 0.143 0.000 2.540 60 F HA 0.400 4.928 4.527 0.001 0.000 0.317 60 F C -1.672 174.125 175.800 -0.005 0.000 1.104 60 F CA -2.867 55.156 58.000 0.038 0.000 0.913 60 F CB 0.693 39.702 39.000 0.015 0.000 1.170 60 F HN -0.373 nan 8.300 nan 0.000 0.450 61 P HA -0.128 nan 4.420 nan 0.000 0.216 61 P C -0.178 177.184 177.300 0.105 0.000 1.153 61 P CA 1.308 64.469 63.100 0.102 0.000 0.858 61 P CB 0.226 32.011 31.700 0.142 0.000 0.789 62 V N -0.216 119.745 119.914 0.078 0.000 2.495 62 V HA 0.387 4.507 4.120 0.001 0.000 0.298 62 V C -0.245 175.920 176.094 0.119 0.000 1.031 62 V CA -0.542 61.812 62.300 0.091 0.000 0.871 62 V CB 1.701 33.608 31.823 0.140 0.000 0.988 62 V HN -0.069 nan 8.190 nan 0.000 0.432 63 Q N 3.324 123.219 119.800 0.158 0.000 2.292 63 Q HA 0.684 5.024 4.340 0.001 0.000 0.270 63 Q C -2.048 174.064 176.000 0.187 0.000 1.024 63 Q CA -0.416 55.517 55.803 0.216 0.000 0.768 63 Q CB 2.412 31.374 28.738 0.373 0.000 1.250 63 Q HN 0.596 nan 8.270 nan 0.000 0.447 64 V N 4.402 124.396 119.914 0.134 0.000 2.448 64 V HA 0.551 4.672 4.120 0.001 0.000 0.295 64 V C -0.309 175.642 176.094 -0.238 0.000 1.025 64 V CA -0.707 61.565 62.300 -0.046 0.000 0.859 64 V CB 1.704 33.490 31.823 -0.061 0.000 0.988 64 V HN 0.740 nan 8.190 nan 0.000 0.431 65 R N 3.529 123.803 120.500 -0.377 0.000 2.474 65 R HA 0.699 5.039 4.340 0.001 0.000 0.295 65 R C -1.549 174.426 176.300 -0.542 0.000 0.980 65 R CA -0.403 55.456 56.100 -0.402 0.000 0.934 65 R CB 1.745 31.662 30.300 -0.638 0.000 1.101 65 R HN 0.562 nan 8.270 nan 0.000 0.469 66 F N 0.214 120.249 119.950 0.140 0.000 2.507 66 F HA 0.363 4.890 4.527 0.001 0.000 0.328 66 F C -0.132 175.788 175.800 0.200 0.000 1.136 66 F CA -0.664 57.500 58.000 0.274 0.000 0.930 66 F CB 2.456 41.703 39.000 0.411 0.000 1.166 66 F HN 0.264 nan 8.300 nan 0.000 0.436 67 T N 4.225 118.853 114.554 0.123 0.000 2.928 67 T HA 0.397 4.747 4.350 0.001 0.000 0.296 67 T C -2.864 171.330 174.700 -0.843 0.000 1.000 67 T CA -1.616 60.259 62.100 -0.375 0.000 0.989 67 T CB 2.170 70.883 68.868 -0.258 0.000 1.005 67 T HN 0.142 nan 8.240 nan 0.000 0.442 68 P HA 0.231 nan 4.420 nan 0.000 0.272 68 P C 0.733 177.448 177.300 -0.976 0.000 1.230 68 P CA -0.329 61.695 63.100 -1.793 0.000 0.788 68 P CB 0.623 31.101 31.700 -2.036 0.000 0.949 69 A N 2.457 124.890 122.820 -0.645 0.000 1.948 69 A HA -0.243 4.077 4.320 0.001 0.000 0.220 69 A C 1.818 179.233 177.584 -0.281 0.000 1.177 69 A CA 2.272 54.110 52.037 -0.333 0.000 0.636 69 A CB -1.916 16.989 19.000 -0.158 0.000 0.815 69 A HN 0.801 nan 8.150 nan 0.000 0.449 70 H N -1.694 117.248 119.070 -0.214 0.000 2.546 70 H HA 0.174 4.731 4.556 0.001 0.000 0.277 70 H C 0.414 175.639 175.328 -0.173 0.000 1.004 70 H CA 0.753 56.707 56.048 -0.156 0.000 1.231 70 H CB -0.497 29.196 29.762 -0.116 0.000 1.382 70 H HN 0.593 nan 8.280 nan 0.000 0.580 71 E N -0.156 119.931 120.200 -0.189 0.000 2.971 71 E HA -0.296 4.054 4.350 0.001 0.000 0.278 71 E C 0.869 177.472 176.600 0.005 0.000 1.009 71 E CA 0.816 57.135 56.400 -0.135 0.000 0.862 71 E CB -1.385 28.268 29.700 -0.078 0.000 1.436 71 E HN 0.686 nan 8.360 nan 0.000 0.434 72 R N -0.231 120.363 120.500 0.157 0.000 2.189 72 R HA 0.039 4.379 4.340 0.001 0.000 0.218 72 R C 1.175 177.616 176.300 0.235 0.000 1.074 72 R CA 1.642 57.840 56.100 0.163 0.000 0.991 72 R CB 0.017 30.400 30.300 0.139 0.000 0.883 72 R HN 0.292 nan 8.270 nan 0.000 0.457 73 F N -1.793 118.205 119.950 0.081 0.000 2.779 73 F HA 0.452 4.979 4.527 0.000 0.000 0.316 73 F C -0.728 175.083 175.800 0.019 0.000 1.164 73 F CA -1.506 56.505 58.000 0.018 0.000 0.924 73 F CB 1.079 40.082 39.000 0.004 0.000 1.348 73 F HN -0.128 nan 8.300 nan 0.000 0.467 74 H N -0.275 118.918 119.070 0.206 0.000 2.990 74 H HA 0.746 5.302 4.556 0.001 0.000 0.343 74 H C -2.277 173.234 175.328 0.305 0.000 1.270 74 H CA -1.163 54.944 56.048 0.098 0.000 1.118 74 H CB 1.879 31.616 29.762 -0.042 0.000 1.861 74 H HN 0.726 nan 8.280 nan 0.000 0.544 75 L N 1.077 122.584 121.223 0.473 0.000 2.334 75 L HA 0.714 5.054 4.340 0.001 0.000 0.272 75 L C -0.028 177.132 176.870 0.484 0.000 1.020 75 L CA -0.624 54.460 54.840 0.406 0.000 0.812 75 L CB 1.864 44.167 42.059 0.407 0.000 1.264 75 L HN 0.883 nan 8.230 nan 0.000 0.439 76 A N 2.435 125.463 122.820 0.346 0.000 2.353 76 A HA 0.697 5.017 4.320 0.001 0.000 0.299 76 A C -1.429 176.299 177.584 0.241 0.000 1.089 76 A CA -0.476 51.733 52.037 0.287 0.000 0.736 76 A CB 1.166 20.302 19.000 0.228 0.000 1.195 76 A HN 0.553 nan 8.150 nan 0.000 0.447 77 L N 3.041 124.460 121.223 0.327 0.000 2.260 77 L HA 0.598 4.939 4.340 0.001 0.000 0.289 77 L C -0.699 176.285 176.870 0.190 0.000 1.057 77 L CA 0.027 55.059 54.840 0.320 0.000 0.811 77 L CB 0.309 42.668 42.059 0.500 0.000 1.184 77 L HN 0.672 nan 8.230 nan 0.000 0.429 78 C N 3.394 122.687 119.300 -0.012 0.000 2.379 78 C HA 0.734 5.194 4.460 0.001 0.000 0.323 78 C C 0.519 175.210 174.990 -0.497 0.000 1.262 78 C CA -0.855 57.864 59.018 -0.498 0.000 1.581 78 C CB 0.798 27.662 27.740 -1.461 0.000 2.221 78 C HN 0.908 nan 8.230 nan 0.000 0.497 79 S N 2.937 118.207 115.700 -0.717 0.000 2.669 79 S HA 0.614 5.085 4.470 0.001 0.000 0.270 79 S C -2.872 171.134 174.600 -0.990 0.000 1.225 79 S CA -0.948 56.310 58.200 -1.569 0.000 0.991 79 S CB 0.361 62.591 63.200 -1.617 0.000 0.987 79 S HN 0.522 nan 8.310 nan 0.000 0.552 80 P HA 0.463 nan 4.420 nan 0.000 0.268 80 P C 0.423 177.539 177.300 -0.305 0.000 1.208 80 P CA 0.478 63.238 63.100 -0.568 0.000 0.777 80 P CB 0.306 31.699 31.700 -0.513 0.000 0.875 81 G N 0.930 109.683 108.800 -0.079 0.000 2.356 81 G HA2 0.034 3.995 3.960 0.001 0.000 0.281 81 G HA3 0.034 3.995 3.960 0.001 0.000 0.281 81 G C -0.163 174.753 174.900 0.027 0.000 1.246 81 G CA -0.398 44.710 45.100 0.014 0.000 0.889 81 G HN 0.273 nan 8.290 nan 0.000 0.486 82 D N -0.527 119.889 120.400 0.026 0.000 2.149 82 D HA -0.077 4.564 4.640 0.001 0.000 0.198 82 D C 2.602 178.914 176.300 0.021 0.000 0.990 82 D CA 1.478 55.489 54.000 0.018 0.000 0.839 82 D CB 0.003 40.808 40.800 0.007 0.000 0.948 82 D HN 0.122 nan 8.370 nan 0.000 0.460 83 V N -0.614 119.317 119.914 0.028 0.000 2.488 83 V HA -0.015 4.105 4.120 0.001 0.000 0.246 83 V C 1.088 177.234 176.094 0.087 0.000 1.046 83 V CA 0.755 63.077 62.300 0.036 0.000 1.053 83 V CB 0.217 32.019 31.823 -0.035 0.000 0.679 83 V HN 0.070 nan 8.190 nan 0.000 0.458 84 S N -1.445 114.322 115.700 0.111 0.000 2.547 84 S HA 0.326 4.796 4.470 0.001 0.000 0.281 84 S C 0.301 174.908 174.600 0.012 0.000 1.118 84 S CA -0.640 57.607 58.200 0.079 0.000 0.947 84 S CB 1.929 65.198 63.200 0.115 0.000 1.053 84 S HN 0.181 nan 8.310 nan 0.000 0.482 85 Q N 1.416 121.223 119.800 0.011 0.000 2.311 85 Q HA 0.082 4.422 4.340 0.001 0.000 0.203 85 Q C 0.957 176.944 176.000 -0.022 0.000 0.954 85 Q CA 0.887 56.690 55.803 0.000 0.000 0.885 85 Q CB -0.092 28.660 28.738 0.023 0.000 0.963 85 Q HN 0.695 nan 8.270 nan 0.000 0.471 86 V N -4.123 115.779 119.914 -0.020 0.000 2.919 86 V HA 0.496 4.616 4.120 0.001 0.000 0.316 86 V C -0.686 175.381 176.094 -0.044 0.000 1.077 86 V CA -1.490 60.818 62.300 0.014 0.000 0.977 86 V CB 1.144 33.011 31.823 0.073 0.000 1.039 86 V HN 0.064 nan 8.190 nan 0.000 0.441 87 W N 1.728 123.001 121.300 -0.044 0.000 2.251 87 W HA 0.538 5.199 4.660 0.000 0.000 0.327 87 W C 0.216 176.698 176.519 -0.063 0.000 1.361 87 W CA 0.229 57.534 57.345 -0.066 0.000 1.234 87 W CB 1.076 30.543 29.460 0.011 0.000 1.212 87 W HN 0.747 nan 8.180 nan 0.000 0.557 88 V N 3.403 123.380 119.914 0.105 0.000 2.604 88 V HA 0.658 4.778 4.120 0.001 0.000 0.305 88 V C -1.250 174.875 176.094 0.052 0.000 1.043 88 V CA -1.430 60.897 62.300 0.044 0.000 0.888 88 V CB 1.565 33.374 31.823 -0.023 0.000 0.995 88 V HN 0.364 nan 8.190 nan 0.000 0.429 89 L N 6.599 127.848 121.223 0.043 0.000 2.280 89 L HA 0.779 5.119 4.340 0.001 0.000 0.287 89 L C -0.109 176.743 176.870 -0.030 0.000 1.023 89 L CA -0.169 54.693 54.840 0.037 0.000 0.819 89 L CB 1.413 43.485 42.059 0.022 0.000 1.212 89 L HN 0.931 nan 8.230 nan 0.000 0.420 90 V N 3.612 123.508 119.914 -0.029 0.000 2.667 90 V HA 0.635 4.756 4.120 0.001 0.000 0.308 90 V C -0.802 175.219 176.094 -0.123 0.000 1.048 90 V CA -0.874 61.331 62.300 -0.159 0.000 0.928 90 V CB 1.803 33.548 31.823 -0.129 0.000 1.004 90 V HN 0.756 nan 8.190 nan 0.000 0.444 91 L N 4.363 125.426 121.223 -0.266 0.000 2.333 91 L HA 0.764 5.104 4.340 0.001 0.000 0.280 91 L C -1.073 175.667 176.870 -0.218 0.000 1.004 91 L CA -0.552 54.192 54.840 -0.161 0.000 0.820 91 L CB 1.765 43.738 42.059 -0.143 0.000 1.247 91 L HN 0.711 nan 8.230 nan 0.000 0.416 92 V N 3.926 123.746 119.914 -0.156 0.000 2.376 92 V HA 0.327 4.447 4.120 0.001 0.000 0.287 92 V C 0.034 176.102 176.094 -0.043 0.000 1.015 92 V CA -0.867 61.394 62.300 -0.064 0.000 0.834 92 V CB 1.325 33.060 31.823 -0.147 0.000 1.001 92 V HN 0.730 nan 8.190 nan 0.000 0.428 93 N N 3.356 122.091 118.700 0.058 0.000 2.454 93 N HA 0.293 5.033 4.740 0.001 0.000 0.254 93 N C 0.417 175.994 175.510 0.112 0.000 1.228 93 N CA 0.394 53.512 53.050 0.112 0.000 0.900 93 N CB 1.244 39.777 38.487 0.078 0.000 1.089 93 N HN 0.948 nan 8.380 nan 0.000 0.449 94 A N 1.977 124.882 122.820 0.142 0.000 2.548 94 A HA 0.425 4.745 4.320 0.001 0.000 0.247 94 A C 1.434 179.073 177.584 0.092 0.000 1.067 94 A CA 0.644 52.754 52.037 0.122 0.000 0.757 94 A CB -0.874 18.194 19.000 0.113 0.000 0.996 94 A HN 1.183 nan 8.150 nan 0.000 0.504 95 G N 0.990 109.840 108.800 0.084 0.000 2.213 95 G HA2 0.166 4.127 3.960 0.001 0.000 0.236 95 G HA3 0.166 4.127 3.960 0.001 0.000 0.236 95 G C 1.588 176.522 174.900 0.057 0.000 0.991 95 G CA 0.907 46.044 45.100 0.063 0.000 0.629 95 G HN 2.783 nan 8.290 nan 0.000 0.517 96 G N -1.033 107.810 108.800 0.072 0.000 2.213 96 G HA2 -0.057 3.904 3.960 0.001 0.000 0.226 96 G HA3 -0.057 3.904 3.960 0.001 0.000 0.226 96 G C -0.126 174.822 174.900 0.081 0.000 0.992 96 G CA 1.150 46.288 45.100 0.063 0.000 0.632 96 G HN 1.524 nan 8.290 nan 0.000 0.511 97 E N 0.862 121.109 120.200 0.077 0.000 2.308 97 E HA 0.535 4.885 4.350 0.001 0.000 0.275 97 E C -2.900 173.737 176.600 0.061 0.000 0.890 97 E CA -1.751 54.698 56.400 0.081 0.000 0.754 97 E CB 2.543 32.273 29.700 0.050 0.000 1.207 97 E HN 0.085 nan 8.360 nan 0.000 0.426 98 P HA 0.300 nan 4.420 nan 0.000 0.274 98 P C -1.035 176.340 177.300 0.125 0.000 1.237 98 P CA -0.094 63.045 63.100 0.064 0.000 0.793 98 P CB 0.292 31.996 31.700 0.006 0.000 0.977 99 F N 0.399 120.332 119.950 -0.029 0.000 2.608 99 F HA 0.699 5.226 4.527 0.000 0.000 0.309 99 F C -1.737 174.051 175.800 -0.020 0.000 1.103 99 F CA -0.510 57.474 58.000 -0.027 0.000 0.954 99 F CB 1.516 40.506 39.000 -0.016 0.000 1.267 99 F HN 0.516 nan 8.300 nan 0.000 0.444 100 A N 3.625 125.831 122.820 -1.023 0.000 2.594 100 A HA 0.614 4.935 4.320 0.001 0.000 0.296 100 A C -2.041 175.075 177.584 -0.780 0.000 1.061 100 A CA -0.751 50.878 52.037 -0.680 0.000 0.689 100 A CB 1.233 20.078 19.000 -0.258 0.000 1.280 100 A HN 0.706 nan 8.150 nan 0.000 0.406 101 V N 2.809 122.486 119.914 -0.396 0.000 2.439 101 V HA 0.208 4.328 4.120 0.001 0.000 0.271 101 V C 1.506 177.510 176.094 -0.150 0.000 1.040 101 V CA 0.786 62.962 62.300 -0.207 0.000 1.002 101 V CB 0.883 32.672 31.823 -0.056 0.000 1.000 101 V HN 1.284 nan 8.190 nan 0.000 0.477 102 V N 1.951 121.782 119.914 -0.138 0.000 3.471 102 V HA 0.317 4.437 4.120 0.001 0.000 0.258 102 V C 0.483 176.534 176.094 -0.072 0.000 1.192 102 V CA 0.598 62.835 62.300 -0.104 0.000 1.116 102 V CB -0.159 31.599 31.823 -0.107 0.000 0.792 102 V HN 0.817 nan 8.190 nan 0.000 0.459 103 Q N -0.521 119.247 119.800 -0.054 0.000 2.386 103 Q HA 0.658 4.999 4.340 0.001 0.000 0.274 103 Q C -2.212 173.786 176.000 -0.003 0.000 1.011 103 Q CA -0.413 55.370 55.803 -0.035 0.000 0.867 103 Q CB 3.319 32.030 28.738 -0.045 0.000 1.409 103 Q HN 0.202 nan 8.270 nan 0.000 0.395 104 V N 2.980 122.900 119.914 0.009 0.000 2.588 104 V HA 0.447 4.568 4.120 0.001 0.000 0.304 104 V C -1.165 174.962 176.094 0.056 0.000 1.042 104 V CA -0.554 61.773 62.300 0.045 0.000 0.877 104 V CB 2.030 33.875 31.823 0.037 0.000 0.996 104 V HN 0.734 nan 8.190 nan 0.000 0.425 105 Q N 3.656 123.526 119.800 0.118 0.000 2.310 105 Q HA 0.406 4.747 4.340 0.001 0.000 0.270 105 Q C 0.702 176.821 176.000 0.197 0.000 1.025 105 Q CA -0.753 55.117 55.803 0.113 0.000 0.772 105 Q CB 2.356 31.125 28.738 0.052 0.000 1.253 105 Q HN 0.802 nan 8.270 nan 0.000 0.450 106 R N 1.345 121.926 120.500 0.136 0.000 2.115 106 R HA 0.040 4.380 4.340 0.001 0.000 0.230 106 R C 0.116 176.550 176.300 0.223 0.000 1.111 106 R CA 0.823 57.014 56.100 0.151 0.000 0.976 106 R CB 0.273 30.629 30.300 0.093 0.000 0.870 106 R HN 0.326 nan 8.270 nan 0.000 0.445 107 R N 0.210 120.835 120.500 0.208 0.000 2.686 107 R HA 0.198 4.538 4.340 0.001 0.000 0.283 107 R C -1.386 175.003 176.300 0.148 0.000 0.978 107 R CA -1.118 55.133 56.100 0.252 0.000 0.897 107 R CB 1.485 31.879 30.300 0.157 0.000 1.192 107 R HN -0.038 nan 8.270 nan 0.000 0.457 108 F N 2.566 122.467 119.950 -0.082 0.000 2.549 108 F HA 0.013 4.541 4.527 0.001 0.000 0.400 108 F C -0.192 175.416 175.800 -0.320 0.000 1.011 108 F CA -0.226 57.425 58.000 -0.582 0.000 1.148 108 F CB 0.219 38.909 39.000 -0.517 0.000 0.993 108 F HN 0.535 nan 8.300 nan 0.000 0.540 109 A N 5.407 127.792 122.820 -0.725 0.000 2.508 109 A HA 0.443 4.764 4.320 0.001 0.000 0.336 109 A C 0.932 177.993 177.584 -0.871 0.000 1.360 109 A CA 0.087 51.738 52.037 -0.644 0.000 0.841 109 A CB -0.008 18.785 19.000 -0.345 0.000 1.136 109 A HN 0.917 nan 8.150 nan 0.000 0.489 110 S N 1.650 116.656 115.700 -1.157 0.000 2.359 110 S HA -0.231 4.239 4.470 0.001 0.000 0.224 110 S C 1.299 175.640 174.600 -0.433 0.000 1.035 110 S CA 1.674 59.330 58.200 -0.907 0.000 1.018 110 S CB -0.490 62.336 63.200 -0.623 0.000 0.876 110 S HN 0.734 nan 8.310 nan 0.000 0.448 111 E N 1.866 121.858 120.200 -0.347 0.000 2.110 111 E HA -0.051 4.299 4.350 0.001 0.000 0.193 111 E C 2.434 178.891 176.600 -0.239 0.000 0.988 111 E CA 1.025 57.281 56.400 -0.240 0.000 0.804 111 E CB -0.415 29.138 29.700 -0.245 0.000 0.745 111 E HN 0.738 nan 8.360 nan 0.000 0.458 112 A N 1.076 123.729 122.820 -0.280 0.000 1.968 112 A HA -0.089 4.231 4.320 0.001 0.000 0.217 112 A C 2.503 179.980 177.584 -0.179 0.000 1.169 112 A CA 0.802 52.704 52.037 -0.225 0.000 0.638 112 A CB -0.428 18.440 19.000 -0.220 0.000 0.812 112 A HN 0.082 nan 8.150 nan 0.000 0.446 113 V N -0.036 119.741 119.914 -0.228 0.000 2.261 113 V HA -0.230 3.890 4.120 0.001 0.000 0.246 113 V C 2.780 178.731 176.094 -0.238 0.000 1.047 113 V CA 2.378 64.547 62.300 -0.218 0.000 1.015 113 V CB -0.993 30.707 31.823 -0.205 0.000 0.642 113 V HN 0.552 nan 8.190 nan 0.000 0.446 114 S N -1.071 114.508 115.700 -0.201 0.000 2.370 114 S HA -0.275 4.196 4.470 0.001 0.000 0.226 114 S C 1.921 176.436 174.600 -0.141 0.000 1.033 114 S CA 1.903 59.995 58.200 -0.180 0.000 1.011 114 S CB -0.466 62.676 63.200 -0.097 0.000 0.852 114 S HN 0.680 nan 8.310 nan 0.000 0.457 115 H N 1.422 120.365 119.070 -0.211 0.000 2.353 115 H HA 0.035 4.591 4.556 0.001 0.000 0.300 115 H C 2.494 177.705 175.328 -0.196 0.000 1.090 115 H CA 1.611 57.548 56.048 -0.185 0.000 1.327 115 H CB -0.443 29.226 29.762 -0.155 0.000 1.383 115 H HN 0.272 nan 8.280 nan 0.000 0.508 116 S N 0.108 115.755 115.700 -0.088 0.000 2.368 116 S HA -0.116 4.354 4.470 0.001 0.000 0.225 116 S C 2.327 176.806 174.600 -0.202 0.000 1.030 116 S CA 1.032 59.152 58.200 -0.134 0.000 0.999 116 S CB -0.313 62.813 63.200 -0.124 0.000 0.844 116 S HN 0.266 nan 8.310 nan 0.000 0.459 117 L N 1.211 122.256 121.223 -0.298 0.000 2.046 117 L HA -0.141 4.199 4.340 0.001 0.000 0.208 117 L C 2.874 179.435 176.870 -0.515 0.000 1.077 117 L CA 1.238 55.805 54.840 -0.454 0.000 0.747 117 L CB -0.777 40.916 42.059 -0.611 0.000 0.896 117 L HN 0.345 nan 8.230 nan 0.000 0.432 118 A N -0.067 122.507 122.820 -0.410 0.000 1.902 118 A HA -0.231 4.089 4.320 0.001 0.000 0.217 118 A C 2.206 179.626 177.584 -0.273 0.000 1.181 118 A CA 1.688 53.502 52.037 -0.370 0.000 0.623 118 A CB -0.709 18.080 19.000 -0.351 0.000 0.818 118 A HN 0.310 nan 8.150 nan 0.000 0.443 119 L N -0.140 120.948 121.223 -0.225 0.000 2.012 119 L HA -0.101 4.239 4.340 0.001 0.000 0.210 119 L C 2.739 179.548 176.870 -0.101 0.000 1.073 119 L CA 2.270 57.018 54.840 -0.153 0.000 0.748 119 L CB -0.951 41.026 42.059 -0.136 0.000 0.891 119 L HN 0.367 nan 8.230 nan 0.000 0.431 120 A N -0.534 122.231 122.820 -0.093 0.000 1.892 120 A HA -0.201 4.120 4.320 0.001 0.000 0.218 120 A C 2.458 180.161 177.584 0.197 0.000 1.188 120 A CA 2.254 54.325 52.037 0.057 0.000 0.631 120 A CB -1.279 17.807 19.000 0.143 0.000 0.822 120 A HN 0.600 nan 8.150 nan 0.000 0.447 121 A N -0.047 122.768 122.820 -0.008 0.000 1.877 121 A HA -0.115 4.205 4.320 0.001 0.000 0.216 121 A C 2.577 180.264 177.584 0.171 0.000 1.186 121 A CA 2.576 54.682 52.037 0.116 0.000 0.620 121 A CB -1.009 17.742 19.000 -0.416 0.000 0.822 121 A HN 1.074 nan 8.150 nan 0.000 0.443 122 S N -0.331 115.394 115.700 0.043 0.000 2.406 122 S HA -0.030 4.440 4.470 0.001 0.000 0.228 122 S C 1.933 176.610 174.600 0.129 0.000 1.020 122 S CA 1.213 59.451 58.200 0.064 0.000 0.965 122 S CB -0.625 62.572 63.200 -0.005 0.000 0.798 122 S HN 0.430 nan 8.310 nan 0.000 0.488 123 L N 1.323 122.615 121.223 0.116 0.000 2.083 123 L HA -0.080 4.261 4.340 0.001 0.000 0.209 123 L C 2.687 179.748 176.870 0.319 0.000 1.083 123 L CA 1.827 56.773 54.840 0.176 0.000 0.752 123 L CB -0.692 41.355 42.059 -0.020 0.000 0.899 123 L HN 0.385 nan 8.230 nan 0.000 0.433 124 D N -0.603 119.992 120.400 0.325 0.000 2.117 124 D HA -0.166 4.475 4.640 0.001 0.000 0.198 124 D C 1.999 178.487 176.300 0.313 0.000 0.982 124 D CA 1.573 55.812 54.000 0.399 0.000 0.828 124 D CB 0.170 41.342 40.800 0.619 0.000 0.967 124 D HN 0.111 nan 8.370 nan 0.000 0.464 125 T N -0.179 114.538 114.554 0.271 0.000 2.746 125 T HA -0.138 4.212 4.350 0.001 0.000 0.267 125 T C 1.727 176.516 174.700 0.149 0.000 1.039 125 T CA 1.030 63.246 62.100 0.194 0.000 1.142 125 T CB -0.268 68.697 68.868 0.160 0.000 0.866 125 T HN 0.284 nan 8.240 nan 0.000 0.444 126 Q N 0.124 120.030 119.800 0.176 0.000 2.515 126 Q HA 0.195 4.535 4.340 0.001 0.000 0.212 126 Q C 1.471 177.488 176.000 0.029 0.000 0.970 126 Q CA 0.374 56.259 55.803 0.136 0.000 0.941 126 Q CB 0.033 28.919 28.738 0.247 0.000 0.998 126 Q HN 0.656 nan 8.270 nan 0.000 0.518 127 G N -0.019 108.828 108.800 0.079 0.000 2.132 127 G HA2 -0.289 3.672 3.960 0.001 0.000 0.234 127 G HA3 -0.289 3.672 3.960 0.001 0.000 0.234 127 G C -0.440 174.429 174.900 -0.053 0.000 0.989 127 G CA -0.405 44.693 45.100 -0.003 0.000 0.676 127 G HN 0.311 nan 8.290 nan 0.000 0.522 128 Y N 2.008 122.335 120.300 0.044 0.000 2.411 128 Y HA 0.408 4.959 4.550 0.001 0.000 0.333 128 Y C 1.592 177.496 175.900 0.008 0.000 1.186 128 Y CA 0.381 58.494 58.100 0.021 0.000 1.381 128 Y CB 0.858 39.328 38.460 0.017 0.000 1.273 128 Y HN 0.439 nan 8.280 nan 0.000 0.546 129 S N 0.882 116.662 115.700 0.135 0.000 2.573 129 S HA 0.028 4.498 4.470 0.001 0.000 0.277 129 S C 1.005 175.613 174.600 0.013 0.000 1.346 129 S CA -0.706 57.528 58.200 0.057 0.000 1.034 129 S CB 0.898 64.118 63.200 0.034 0.000 0.879 129 S HN 0.536 nan 8.310 nan 0.000 0.528 130 V N 2.287 122.161 119.914 -0.066 0.000 2.392 130 V HA -0.200 3.920 4.120 0.001 0.000 0.249 130 V C 2.837 178.851 176.094 -0.133 0.000 1.059 130 V CA 2.169 64.346 62.300 -0.206 0.000 1.051 130 V CB -1.286 30.402 31.823 -0.225 0.000 0.658 130 V HN 0.988 nan 8.190 nan 0.000 0.455 131 N N 0.290 118.954 118.700 -0.061 0.000 2.104 131 N HA -0.217 4.523 4.740 0.001 0.000 0.190 131 N C 1.539 177.042 175.510 -0.010 0.000 1.024 131 N CA 1.990 55.018 53.050 -0.037 0.000 0.853 131 N CB -0.117 38.356 38.487 -0.023 0.000 1.008 131 N HN 0.472 nan 8.380 nan 0.000 0.424 132 D N 0.655 121.070 120.400 0.025 0.000 2.144 132 D HA -0.024 4.617 4.640 0.001 0.000 0.200 132 D C 2.099 178.400 176.300 0.002 0.000 0.978 132 D CA 0.450 54.493 54.000 0.072 0.000 0.833 132 D CB -0.194 40.724 40.800 0.196 0.000 0.961 132 D HN 0.377 nan 8.370 nan 0.000 0.470 133 I N 0.565 121.108 120.570 -0.045 0.000 2.226 133 I HA -0.217 3.954 4.170 0.001 0.000 0.245 133 I C 2.342 178.393 176.117 -0.110 0.000 1.100 133 I CA 0.628 61.861 61.300 -0.112 0.000 1.374 133 I CB -0.103 37.807 38.000 -0.150 0.000 1.057 133 I HN -0.033 nan 8.210 nan 0.000 0.413 134 I N 0.114 120.623 120.570 -0.101 0.000 2.127 134 I HA -0.378 3.792 4.170 0.001 0.000 0.241 134 I C 2.716 178.822 176.117 -0.018 0.000 1.075 134 I CA 1.681 62.932 61.300 -0.082 0.000 1.334 134 I CB -0.562 37.388 38.000 -0.085 0.000 1.040 134 I HN 0.286 nan 8.210 nan 0.000 0.405 135 H N 0.982 119.997 119.070 -0.092 0.000 2.352 135 H HA -0.148 4.408 4.556 0.001 0.000 0.299 135 H C 2.049 177.324 175.328 -0.088 0.000 1.097 135 H CA 1.888 57.891 56.048 -0.075 0.000 1.311 135 H CB -0.148 29.581 29.762 -0.055 0.000 1.377 135 H HN 0.268 nan 8.280 nan 0.000 0.504 136 I N -0.197 120.298 120.570 -0.124 0.000 2.233 136 I HA -0.164 4.006 4.170 0.001 0.000 0.243 136 I C 1.127 177.142 176.117 -0.171 0.000 1.093 136 I CA 0.287 61.468 61.300 -0.199 0.000 1.380 136 I CB -0.166 37.700 38.000 -0.223 0.000 1.067 136 I HN 0.065 nan 8.210 nan 0.000 0.413 140 E N 1.211 121.339 120.200 -0.120 0.000 2.072 140 E HA -0.109 4.241 4.350 0.001 0.000 0.191 140 E C 1.662 178.212 176.600 -0.084 0.000 0.985 140 E CA 1.569 57.911 56.400 -0.097 0.000 0.801 140 E CB -0.314 29.327 29.700 -0.098 0.000 0.750 140 E HN 0.513 nan 8.360 nan 0.000 0.452 141 G N -0.560 108.189 108.800 -0.085 0.000 3.124 141 G HA2 0.157 4.117 3.960 0.001 0.000 0.212 141 G HA3 0.157 4.117 3.960 0.001 0.000 0.212 141 G C 1.004 175.866 174.900 -0.063 0.000 1.181 141 G CA 0.380 45.436 45.100 -0.074 0.000 0.803 141 G HN 0.458 nan 8.290 nan 0.000 0.529 142 G N -0.938 107.823 108.800 -0.065 0.000 2.166 142 G HA2 -0.292 3.669 3.960 0.001 0.000 0.260 142 G HA3 -0.292 3.669 3.960 0.001 0.000 0.260 142 G C 0.615 175.489 174.900 -0.043 0.000 0.986 142 G CA 0.433 45.502 45.100 -0.053 0.000 0.683 142 G HN 0.496 nan 8.290 nan 0.000 0.527 143 Q N 0.000 119.772 119.800 -0.047 0.000 2.315 143 Q HA 0.000 4.340 4.340 0.001 0.000 0.214 143 Q CA 0.000 55.783 55.803 -0.033 0.000 1.022 143 Q CB 0.000 28.716 28.738 -0.036 0.000 1.108 143 Q HN 0.000 nan 8.270 nan 0.000 0.481