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 3hp8_1_B DATA FIRST_RESID 1 DATA SEQUENCE MSYADSSRNA VLTNGGRTLR AECRNADGNW VTSELDLDTI IGNNDGHFQW DATA SEQUENCE GGQNFTETAE DIRFHPKEGA AEQPILRARL RDCNGEFHDR DVNLNRIQNV DATA SEQUENCE NGRLVFQ 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.267 176.300 -0.054 0.000 1.140 1 M CA 0.000 55.271 55.300 -0.048 0.000 0.988 1 M CB 0.000 32.575 32.600 -0.042 0.000 1.302 2 S N 1.295 116.949 115.700 -0.077 0.000 2.661 2 S HA 0.579 5.045 4.470 -0.007 0.000 0.285 2 S C 0.590 175.127 174.600 -0.104 0.000 1.138 2 S CA -0.104 58.051 58.200 -0.074 0.000 0.855 2 S CB 0.750 63.875 63.200 -0.126 0.000 1.136 2 S HN 1.445 nan 8.310 nan 0.000 0.484 3 Y N -0.021 120.299 120.300 0.034 0.000 2.219 3 Y HA -0.145 4.401 4.550 -0.007 0.000 0.283 3 Y C 2.152 178.099 175.900 0.079 0.000 1.191 3 Y CA 1.550 59.681 58.100 0.052 0.000 1.199 3 Y CB -1.289 37.212 38.460 0.068 0.000 0.972 3 Y HN 0.735 nan 8.280 nan 0.000 0.527 4 A N 0.699 122.872 122.820 -1.077 0.000 2.070 4 A HA -0.164 4.152 4.320 -0.007 0.000 0.220 4 A C 1.766 179.228 177.584 -0.204 0.000 1.159 4 A CA 1.560 53.165 52.037 -0.721 0.000 0.656 4 A CB -0.713 17.859 19.000 -0.714 0.000 0.800 4 A HN 0.619 nan 8.150 nan 0.000 0.453 5 D N -0.031 120.282 120.400 -0.145 0.000 2.310 5 D HA -0.054 4.582 4.640 -0.007 0.000 0.212 5 D C 1.043 177.358 176.300 0.025 0.000 0.965 5 D CA 1.463 55.437 54.000 -0.043 0.000 0.879 5 D CB 0.006 40.779 40.800 -0.045 0.000 0.921 5 D HN 0.582 nan 8.370 nan 0.000 0.510 6 S N -1.243 114.489 115.700 0.053 0.000 2.941 6 S HA 0.392 4.857 4.470 -0.007 0.000 0.248 6 S C -0.061 174.653 174.600 0.189 0.000 0.962 6 S CA -0.645 57.603 58.200 0.081 0.000 1.092 6 S CB 0.608 63.796 63.200 -0.019 0.000 1.113 6 S HN -0.162 nan 8.310 nan 0.000 0.512 7 S N 1.518 117.413 115.700 0.326 0.000 2.588 7 S HA 0.853 5.319 4.470 -0.007 0.000 0.275 7 S C -0.808 174.025 174.600 0.389 0.000 1.130 7 S CA -1.090 57.391 58.200 0.469 0.000 0.855 7 S CB 2.071 65.550 63.200 0.466 0.000 1.116 7 S HN 0.794 nan 8.310 nan 0.000 0.472 8 R N 0.435 121.126 120.500 0.319 0.000 2.734 8 R HA 0.667 5.003 4.340 -0.007 0.000 0.271 8 R C -0.802 175.558 176.300 0.100 0.000 1.021 8 R CA -0.767 55.391 56.100 0.097 0.000 0.893 8 R CB 0.174 30.360 30.300 -0.190 0.000 1.244 8 R HN 0.567 nan 8.270 nan 0.000 0.464 9 N N -0.796 117.939 118.700 0.059 0.000 2.747 9 N HA -0.199 4.537 4.740 -0.007 0.000 0.249 9 N C -1.166 174.427 175.510 0.139 0.000 1.107 9 N CA 0.903 53.994 53.050 0.068 0.000 0.707 9 N CB -0.874 37.623 38.487 0.016 0.000 1.054 9 N HN 0.878 nan 8.380 nan 0.000 0.555 10 A N -0.218 122.736 122.820 0.223 0.000 2.492 10 A HA 0.496 4.811 4.320 -0.007 0.000 0.254 10 A C 0.732 178.525 177.584 0.349 0.000 1.091 10 A CA 0.382 52.608 52.037 0.314 0.000 0.768 10 A CB 0.459 19.776 19.000 0.529 0.000 1.028 10 A HN 0.995 nan 8.150 nan 0.000 0.498 11 V N 1.076 121.126 119.914 0.227 0.000 3.130 11 V HA 0.682 4.797 4.120 -0.007 0.000 0.310 11 V C -0.473 175.657 176.094 0.060 0.000 1.158 11 V CA -1.153 61.285 62.300 0.230 0.000 1.029 11 V CB 1.755 33.667 31.823 0.148 0.000 1.057 11 V HN 0.679 nan 8.190 nan 0.000 0.436 12 L N 3.188 124.451 121.223 0.067 0.000 2.265 12 L HA 0.611 4.947 4.340 -0.007 0.000 0.288 12 L C 0.719 177.597 176.870 0.014 0.000 1.058 12 L CA 0.056 54.875 54.840 -0.035 0.000 0.809 12 L CB 1.514 43.558 42.059 -0.024 0.000 1.179 12 L HN 1.127 nan 8.230 nan 0.000 0.429 13 T N -0.908 113.642 114.554 -0.008 0.000 2.844 13 T HA 0.306 4.652 4.350 -0.007 0.000 0.274 13 T C 0.428 175.123 174.700 -0.009 0.000 0.991 13 T CA -0.774 61.327 62.100 0.002 0.000 0.983 13 T CB 0.944 69.812 68.868 0.001 0.000 1.310 13 T HN 0.697 nan 8.240 nan 0.000 0.596 14 N N 0.371 119.066 118.700 -0.009 0.000 2.714 14 N HA -0.147 4.589 4.740 -0.007 0.000 0.252 14 N C 0.666 176.160 175.510 -0.027 0.000 1.014 14 N CA 0.376 53.415 53.050 -0.019 0.000 0.735 14 N CB -1.619 36.853 38.487 -0.026 0.000 0.924 14 N HN 1.479 nan 8.380 nan 0.000 0.540 15 G N -1.302 107.489 108.800 -0.016 0.000 2.295 15 G HA2 0.025 3.981 3.960 -0.007 0.000 0.287 15 G HA3 0.025 3.981 3.960 -0.007 0.000 0.287 15 G C 1.045 175.931 174.900 -0.025 0.000 1.055 15 G CA 0.752 45.840 45.100 -0.019 0.000 0.922 15 G HN 1.558 nan 8.290 nan 0.000 0.503 16 G N -1.197 107.603 108.800 0.000 0.000 2.176 16 G HA2 -0.325 3.631 3.960 -0.007 0.000 0.253 16 G HA3 -0.325 3.631 3.960 -0.007 0.000 0.253 16 G C 1.098 176.017 174.900 0.033 0.000 0.979 16 G CA 1.152 46.273 45.100 0.035 0.000 0.641 16 G HN 1.049 nan 8.290 nan 0.000 0.530 17 R N 0.003 120.482 120.500 -0.036 0.000 2.112 17 R HA 0.152 4.488 4.340 -0.007 0.000 0.216 17 R C 0.180 176.476 176.300 -0.006 0.000 1.080 17 R CA 1.528 57.597 56.100 -0.051 0.000 0.996 17 R CB 0.171 30.416 30.300 -0.092 0.000 0.902 17 R HN 0.344 nan 8.270 nan 0.000 0.449 18 T N 1.492 116.028 114.554 -0.029 0.000 2.786 18 T HA 0.274 4.620 4.350 -0.007 0.000 0.283 18 T C -1.069 173.579 174.700 -0.087 0.000 0.992 18 T CA -0.548 61.524 62.100 -0.046 0.000 0.954 18 T CB 1.722 70.570 68.868 -0.034 0.000 0.934 18 T HN -0.007 nan 8.240 nan 0.000 0.440 19 L N 4.527 125.670 121.223 -0.133 0.000 2.290 19 L HA 0.586 4.922 4.340 -0.007 0.000 0.284 19 L C 0.231 177.024 176.870 -0.130 0.000 1.078 19 L CA -0.074 54.640 54.840 -0.210 0.000 0.815 19 L CB 0.332 42.202 42.059 -0.315 0.000 1.162 19 L HN 0.609 nan 8.230 nan 0.000 0.435 20 R N 4.873 125.323 120.500 -0.083 0.000 2.621 20 R HA 0.924 5.260 4.340 -0.007 0.000 0.292 20 R C -1.764 174.548 176.300 0.020 0.000 0.969 20 R CA -0.284 55.802 56.100 -0.024 0.000 0.887 20 R CB 1.698 31.999 30.300 0.002 0.000 1.180 20 R HN 0.807 nan 8.270 nan 0.000 0.450 21 A N 3.004 125.852 122.820 0.047 0.000 2.588 21 A HA 0.460 4.776 4.320 -0.007 0.000 0.290 21 A C -1.566 176.106 177.584 0.147 0.000 1.136 21 A CA -0.896 51.212 52.037 0.119 0.000 0.681 21 A CB 1.726 20.830 19.000 0.173 0.000 1.282 21 A HN 0.788 nan 8.150 nan 0.000 0.421 22 E N -0.025 120.294 120.200 0.198 0.000 2.146 22 E HA 0.496 4.842 4.350 -0.007 0.000 0.282 22 E C -1.242 175.651 176.600 0.488 0.000 0.989 22 E CA -0.215 56.359 56.400 0.290 0.000 0.799 22 E CB 1.286 31.113 29.700 0.213 0.000 1.088 22 E HN 0.560 nan 8.360 nan 0.000 0.397 23 C N 2.961 122.501 119.300 0.399 0.000 2.417 23 C HA 0.418 4.874 4.460 -0.007 0.000 0.324 23 C C 0.220 175.172 174.990 -0.064 0.000 1.240 23 C CA -0.846 58.318 59.018 0.243 0.000 1.632 23 C CB 0.812 28.627 27.740 0.125 0.000 2.241 23 C HN 0.761 nan 8.230 nan 0.000 0.499 24 R N 2.924 123.066 120.500 -0.597 0.000 2.316 24 R HA 0.196 4.532 4.340 -0.007 0.000 0.314 24 R C 0.414 176.456 176.300 -0.430 0.000 1.069 24 R CA 0.064 55.576 56.100 -0.980 0.000 0.959 24 R CB 0.360 29.825 30.300 -1.392 0.000 0.987 24 R HN 0.929 nan 8.270 nan 0.000 0.446 25 N N 3.592 122.096 118.700 -0.326 0.000 2.366 25 N HA 0.069 4.804 4.740 -0.007 0.000 0.277 25 N C 0.730 176.142 175.510 -0.165 0.000 1.275 25 N CA 0.128 53.071 53.050 -0.179 0.000 0.964 25 N CB 0.223 38.643 38.487 -0.112 0.000 1.167 25 N HN 0.448 nan 8.380 nan 0.000 0.568 26 A N -0.642 122.115 122.820 -0.105 0.000 1.940 26 A HA -0.174 4.142 4.320 -0.007 0.000 0.219 26 A C 1.303 178.838 177.584 -0.083 0.000 1.176 26 A CA 1.683 53.668 52.037 -0.085 0.000 0.631 26 A CB -0.831 18.134 19.000 -0.058 0.000 0.814 26 A HN 0.732 nan 8.150 nan 0.000 0.446 27 D N -1.074 119.278 120.400 -0.080 0.000 2.350 27 D HA 0.134 4.770 4.640 -0.007 0.000 0.216 27 D C 1.406 177.653 176.300 -0.089 0.000 0.968 27 D CA 1.289 55.248 54.000 -0.069 0.000 0.894 27 D CB -0.256 40.514 40.800 -0.051 0.000 0.909 27 D HN 0.691 nan 8.370 nan 0.000 0.520 28 G N 0.626 109.336 108.800 -0.150 0.000 2.132 28 G HA2 -0.231 3.725 3.960 -0.007 0.000 0.234 28 G HA3 -0.231 3.725 3.960 -0.007 0.000 0.234 28 G C -0.039 174.714 174.900 -0.244 0.000 0.989 28 G CA -0.396 44.586 45.100 -0.197 0.000 0.676 28 G HN 0.201 nan 8.290 nan 0.000 0.522 29 N N -0.425 118.133 118.700 -0.237 0.000 2.417 29 N HA 0.595 5.330 4.740 -0.007 0.000 0.300 29 N C -0.581 174.778 175.510 -0.253 0.000 1.102 29 N CA -0.419 52.536 53.050 -0.158 0.000 0.886 29 N CB 0.867 39.333 38.487 -0.035 0.000 1.203 29 N HN 0.257 nan 8.380 nan 0.000 0.496 30 W N 1.271 122.583 121.300 0.021 0.000 2.338 30 W HA 0.466 5.125 4.660 -0.002 0.000 0.307 30 W C 0.404 176.938 176.519 0.024 0.000 1.167 30 W CA -0.613 56.747 57.345 0.026 0.000 1.208 30 W CB 0.730 30.206 29.460 0.028 0.000 1.228 30 W HN 0.137 nan 8.180 nan 0.000 0.499 31 V N 0.221 120.266 119.914 0.218 0.000 3.040 31 V HA 0.761 4.877 4.120 -0.007 0.000 0.312 31 V C 0.082 176.267 176.094 0.152 0.000 1.115 31 V CA -1.161 61.225 62.300 0.143 0.000 0.998 31 V CB 1.198 33.063 31.823 0.070 0.000 1.042 31 V HN 0.523 nan 8.190 nan 0.000 0.433 32 T N 0.488 115.109 114.554 0.110 0.000 2.904 32 T HA 0.673 5.019 4.350 -0.007 0.000 0.290 32 T C 0.100 174.840 174.700 0.068 0.000 1.018 32 T CA -0.078 62.078 62.100 0.093 0.000 1.075 32 T CB 1.302 70.212 68.868 0.069 0.000 0.986 32 T HN 1.496 nan 8.240 nan 0.000 0.523 33 S N 0.722 116.457 115.700 0.058 0.000 2.533 33 S HA 0.497 4.962 4.470 -0.007 0.000 0.271 33 S C -1.528 173.078 174.600 0.010 0.000 1.143 33 S CA -0.888 57.332 58.200 0.032 0.000 0.891 33 S CB 1.214 64.434 63.200 0.034 0.000 1.105 33 S HN 0.987 nan 8.310 nan 0.000 0.468 34 E N 2.427 122.625 120.200 -0.002 0.000 2.392 34 E HA 0.800 5.146 4.350 -0.007 0.000 0.269 34 E C -1.636 174.946 176.600 -0.029 0.000 0.924 34 E CA -1.135 55.251 56.400 -0.024 0.000 0.784 34 E CB 1.925 31.615 29.700 -0.016 0.000 1.292 34 E HN 0.347 nan 8.360 nan 0.000 0.447 35 L N 1.276 122.470 121.223 -0.049 0.000 2.464 35 L HA 0.348 4.684 4.340 -0.007 0.000 0.266 35 L C -1.590 175.260 176.870 -0.033 0.000 0.965 35 L CA -0.526 54.294 54.840 -0.034 0.000 0.833 35 L CB 2.042 44.077 42.059 -0.041 0.000 1.296 35 L HN 0.642 nan 8.230 nan 0.000 0.405 36 D N 4.387 124.779 120.400 -0.012 0.000 2.359 36 D HA 0.150 4.786 4.640 -0.007 0.000 0.250 36 D C 1.211 177.515 176.300 0.008 0.000 1.264 36 D CA 0.203 54.199 54.000 -0.007 0.000 0.911 36 D CB 0.568 41.365 40.800 -0.005 0.000 1.056 36 D HN 0.654 nan 8.370 nan 0.000 0.499 37 L N 2.472 123.712 121.223 0.029 0.000 2.187 37 L HA -0.143 4.193 4.340 -0.007 0.000 0.213 37 L C 1.489 178.456 176.870 0.162 0.000 1.100 37 L CA 0.755 55.644 54.840 0.082 0.000 0.765 37 L CB -0.155 41.991 42.059 0.146 0.000 0.904 37 L HN 0.314 nan 8.230 nan 0.000 0.437 38 D N -0.381 120.091 120.400 0.120 0.000 2.350 38 D HA -0.109 4.526 4.640 -0.007 0.000 0.216 38 D C 2.087 178.403 176.300 0.026 0.000 0.968 38 D CA 1.514 55.554 54.000 0.067 0.000 0.894 38 D CB 0.069 40.836 40.800 -0.055 0.000 0.909 38 D HN 0.429 nan 8.370 nan 0.000 0.520 39 T N -1.923 112.635 114.554 0.006 0.000 3.100 39 T HA 0.067 4.413 4.350 -0.007 0.000 0.253 39 T C 1.703 176.366 174.700 -0.061 0.000 1.118 39 T CA 0.126 62.218 62.100 -0.013 0.000 1.058 39 T CB -0.151 68.717 68.868 0.000 0.000 0.953 39 T HN 0.357 nan 8.240 nan 0.000 0.515 40 I N -3.339 117.162 120.570 -0.116 0.000 4.765 40 I HA 0.555 4.721 4.170 -0.007 0.000 0.349 40 I C -0.469 175.456 176.117 -0.320 0.000 1.278 40 I CA -0.685 60.418 61.300 -0.328 0.000 1.331 40 I CB 0.626 38.310 38.000 -0.526 0.000 1.570 40 I HN -0.033 nan 8.210 nan 0.000 0.538 41 I N 2.231 122.688 120.570 -0.188 0.000 2.436 41 I HA 0.732 4.898 4.170 -0.007 0.000 0.289 41 I C 0.421 176.546 176.117 0.014 0.000 1.010 41 I CA -0.663 60.482 61.300 -0.259 0.000 1.098 41 I CB 1.751 39.408 38.000 -0.571 0.000 1.266 41 I HN 0.149 nan 8.210 nan 0.000 0.434 42 G N 3.086 111.877 108.800 -0.015 0.000 2.552 42 G HA2 0.369 4.325 3.960 -0.007 0.000 0.324 42 G HA3 0.369 4.325 3.960 -0.007 0.000 0.324 42 G C -1.177 173.752 174.900 0.049 0.000 1.217 42 G CA -0.487 44.645 45.100 0.054 0.000 0.989 42 G HN 0.520 nan 8.290 nan 0.000 0.490 43 N N 0.027 118.739 118.700 0.020 0.000 2.476 43 N HA 0.207 4.943 4.740 -0.007 0.000 0.257 43 N C -1.134 174.345 175.510 -0.051 0.000 0.970 43 N CA -0.712 52.303 53.050 -0.059 0.000 0.938 43 N CB 1.258 39.695 38.487 -0.083 0.000 1.144 43 N HN 0.351 nan 8.380 nan 0.000 0.500 44 N N 3.210 121.888 118.700 -0.037 0.000 2.626 44 N HA 0.185 4.921 4.740 -0.007 0.000 0.242 44 N C -0.997 174.520 175.510 0.011 0.000 1.005 44 N CA -0.187 52.859 53.050 -0.005 0.000 0.905 44 N CB 0.177 38.676 38.487 0.019 0.000 1.128 44 N HN 0.617 nan 8.380 nan 0.000 0.512 45 D N 3.364 123.750 120.400 -0.025 0.000 2.708 45 D HA -0.167 4.468 4.640 -0.007 0.000 0.236 45 D C 0.746 176.994 176.300 -0.087 0.000 1.146 45 D CA 2.021 56.004 54.000 -0.029 0.000 0.662 45 D CB -1.288 39.523 40.800 0.018 0.000 1.059 45 D HN 0.999 nan 8.370 nan 0.000 0.428 46 G N -0.375 108.316 108.800 -0.183 0.000 2.137 46 G HA2 -0.290 3.665 3.960 -0.007 0.000 0.237 46 G HA3 -0.290 3.665 3.960 -0.007 0.000 0.237 46 G C 0.046 174.593 174.900 -0.587 0.000 1.002 46 G CA 0.475 45.368 45.100 -0.345 0.000 0.702 46 G HN 0.763 nan 8.290 nan 0.000 0.515 47 H N -1.689 117.253 119.070 -0.212 0.000 2.747 47 H HA 0.641 5.193 4.556 -0.007 0.000 0.371 47 H C -0.116 175.074 175.328 -0.229 0.000 1.161 47 H CA -0.952 54.974 56.048 -0.204 0.000 1.167 47 H CB 0.856 30.559 29.762 -0.097 0.000 1.732 47 H HN 0.056 nan 8.280 nan 0.000 0.544 48 F N 1.351 121.288 119.950 -0.022 0.000 2.572 48 F HA 0.131 4.654 4.527 -0.006 0.000 0.370 48 F C 0.525 176.207 175.800 -0.197 0.000 1.103 48 F CA 0.251 58.135 58.000 -0.193 0.000 1.286 48 F CB 0.590 39.390 39.000 -0.333 0.000 1.105 48 F HN 0.424 nan 8.300 nan 0.000 0.583 49 Q N 3.958 123.729 119.800 -0.049 0.000 2.303 49 Q HA 0.289 4.625 4.340 -0.007 0.000 0.267 49 Q C -1.703 174.234 176.000 -0.105 0.000 1.011 49 Q CA -0.566 55.214 55.803 -0.038 0.000 0.740 49 Q CB 0.555 29.303 28.738 0.016 0.000 1.250 49 Q HN 0.524 nan 8.270 nan 0.000 0.458 50 W N 3.450 124.777 121.300 0.044 0.000 2.223 50 W HA 0.382 5.037 4.660 -0.008 0.000 0.334 50 W C 1.590 178.106 176.519 -0.005 0.000 1.334 50 W CA 1.429 58.774 57.345 -0.000 0.000 1.246 50 W CB 0.927 30.480 29.460 0.157 0.000 1.184 50 W HN 0.979 nan 8.180 nan 0.000 0.563 51 G N 1.577 110.405 108.800 0.047 0.000 2.205 51 G HA2 -0.243 3.713 3.960 -0.007 0.000 0.261 51 G HA3 -0.243 3.713 3.960 -0.007 0.000 0.261 51 G C 0.562 175.475 174.900 0.022 0.000 0.980 51 G CA -0.205 44.929 45.100 0.057 0.000 0.632 51 G HN 1.003 nan 8.290 nan 0.000 0.533 52 G N -0.989 107.809 108.800 -0.003 0.000 2.553 52 G HA2 0.559 4.515 3.960 -0.007 0.000 0.278 52 G HA3 0.559 4.515 3.960 -0.007 0.000 0.278 52 G C -0.106 174.784 174.900 -0.017 0.000 1.349 52 G CA 0.117 45.216 45.100 -0.001 0.000 1.037 52 G HN 0.557 nan 8.290 nan 0.000 0.508 53 Q N -1.494 118.311 119.800 0.009 0.000 2.421 53 Q HA 0.315 4.651 4.340 -0.007 0.000 0.280 53 Q C -0.526 175.494 176.000 0.034 0.000 1.085 53 Q CA -0.750 55.063 55.803 0.016 0.000 0.807 53 Q CB 2.130 30.870 28.738 0.003 0.000 1.405 53 Q HN 0.761 nan 8.270 nan 0.000 0.419 54 N N 0.282 118.998 118.700 0.027 0.000 2.776 54 N HA -0.243 4.493 4.740 -0.007 0.000 0.249 54 N C 0.406 175.884 175.510 -0.053 0.000 1.111 54 N CA 0.658 53.683 53.050 -0.042 0.000 0.711 54 N CB -1.468 36.992 38.487 -0.045 0.000 1.065 54 N HN 0.675 nan 8.380 nan 0.000 0.556 55 F N 0.269 120.194 119.950 -0.042 0.000 2.287 55 F HA -0.194 4.328 4.527 -0.007 0.000 0.301 55 F C 2.346 178.133 175.800 -0.022 0.000 1.069 55 F CA 1.403 59.380 58.000 -0.038 0.000 1.372 55 F CB -0.838 38.180 39.000 0.030 0.000 1.056 55 F HN 0.206 nan 8.300 nan 0.000 0.523 56 T N -2.506 111.477 114.554 -0.952 0.000 3.023 56 T HA -0.109 4.237 4.350 -0.007 0.000 0.266 56 T C 1.708 176.235 174.700 -0.289 0.000 1.093 56 T CA 0.876 62.536 62.100 -0.733 0.000 1.129 56 T CB -0.654 67.804 68.868 -0.684 0.000 0.899 56 T HN 0.634 nan 8.240 nan 0.000 0.491 57 E N 1.746 121.822 120.200 -0.207 0.000 2.136 57 E HA -0.254 4.092 4.350 -0.007 0.000 0.208 57 E C 1.436 178.004 176.600 -0.055 0.000 1.035 57 E CA 2.091 58.426 56.400 -0.109 0.000 0.838 57 E CB -0.174 29.480 29.700 -0.078 0.000 0.748 57 E HN 0.823 nan 8.360 nan 0.000 0.459 58 T N -3.377 111.166 114.554 -0.019 0.000 3.332 58 T HA 0.570 4.915 4.350 -0.007 0.000 0.304 58 T C 0.001 174.805 174.700 0.173 0.000 0.971 58 T CA 0.021 62.166 62.100 0.076 0.000 0.954 58 T CB 0.722 69.670 68.868 0.133 0.000 1.175 58 T HN 0.280 nan 8.240 nan 0.000 0.519 59 A N 1.261 124.132 122.820 0.085 0.000 2.425 59 A HA 0.581 4.897 4.320 -0.007 0.000 0.242 59 A C 0.111 177.770 177.584 0.124 0.000 1.077 59 A CA -0.170 51.957 52.037 0.150 0.000 0.781 59 A CB 0.219 19.289 19.000 0.118 0.000 1.020 59 A HN 0.621 nan 8.150 nan 0.000 0.494 60 E N -0.009 120.272 120.200 0.135 0.000 2.277 60 E HA 0.408 4.754 4.350 -0.007 0.000 0.266 60 E C -1.156 175.479 176.600 0.058 0.000 0.901 60 E CA -0.855 55.563 56.400 0.029 0.000 0.782 60 E CB 1.223 30.862 29.700 -0.102 0.000 1.228 60 E HN 0.632 nan 8.360 nan 0.000 0.424 61 D N 1.144 121.565 120.400 0.035 0.000 2.689 61 D HA -0.198 4.437 4.640 -0.007 0.000 0.237 61 D C -0.445 175.911 176.300 0.094 0.000 1.148 61 D CA 0.842 54.873 54.000 0.053 0.000 0.656 61 D CB -1.371 39.456 40.800 0.045 0.000 1.050 61 D HN 0.399 nan 8.370 nan 0.000 0.426 62 I N 0.837 121.474 120.570 0.111 0.000 2.598 62 I HA -0.007 4.159 4.170 -0.007 0.000 0.284 62 I C 1.331 177.518 176.117 0.116 0.000 1.140 62 I CA 0.493 61.891 61.300 0.163 0.000 1.420 62 I CB 0.291 38.399 38.000 0.180 0.000 1.387 62 I HN 0.050 nan 8.210 nan 0.000 0.553 63 R N 6.336 126.897 120.500 0.101 0.000 2.643 63 R HA 0.516 4.852 4.340 -0.007 0.000 0.269 63 R C -2.131 174.148 176.300 -0.035 0.000 1.037 63 R CA -0.756 55.356 56.100 0.020 0.000 0.894 63 R CB 1.995 32.275 30.300 -0.034 0.000 1.238 63 R HN 0.414 nan 8.270 nan 0.000 0.459 64 F N 1.738 121.529 119.950 -0.266 0.000 2.518 64 F HA 0.480 5.004 4.527 -0.004 0.000 0.323 64 F C -1.334 174.312 175.800 -0.256 0.000 1.129 64 F CA -0.902 56.962 58.000 -0.227 0.000 0.920 64 F CB 1.760 40.726 39.000 -0.057 0.000 1.160 64 F HN 0.690 nan 8.300 nan 0.000 0.440 65 H N 7.366 126.072 119.070 -0.606 0.000 2.718 65 H HA 0.288 4.841 4.556 -0.005 0.000 0.295 65 H C -1.953 172.829 175.328 -0.911 0.000 1.051 65 H CA -2.031 53.662 56.048 -0.592 0.000 1.260 65 H CB 1.264 30.882 29.762 -0.239 0.000 1.403 65 H HN 0.364 nan 8.280 nan 0.000 0.488 66 P HA -0.194 nan 4.420 nan 0.000 0.216 66 P C -0.128 177.062 177.300 -0.183 0.000 1.150 66 P CA 1.424 64.215 63.100 -0.516 0.000 0.843 66 P CB 0.340 31.944 31.700 -0.160 0.000 0.787 67 K N -0.389 119.927 120.400 -0.141 0.000 3.098 67 K HA 0.200 4.515 4.320 -0.007 0.000 0.170 67 K C -0.332 176.229 176.600 -0.064 0.000 1.106 67 K CA -0.231 56.012 56.287 -0.073 0.000 0.864 67 K CB 0.966 33.434 32.500 -0.052 0.000 1.047 67 K HN 0.044 nan 8.250 nan 0.000 0.609 68 E N 1.080 121.252 120.200 -0.047 0.000 2.338 68 E HA 0.290 4.636 4.350 -0.007 0.000 0.272 68 E C 0.571 177.154 176.600 -0.027 0.000 1.029 68 E CA 0.502 56.882 56.400 -0.034 0.000 0.872 68 E CB 0.713 30.433 29.700 0.033 0.000 1.015 68 E HN 0.604 nan 8.360 nan 0.000 0.417 69 G N 2.431 111.206 108.800 -0.042 0.000 2.693 69 G HA2 -0.299 3.656 3.960 -0.007 0.000 0.226 69 G HA3 -0.299 3.656 3.960 -0.007 0.000 0.226 69 G C 0.687 175.572 174.900 -0.024 0.000 1.354 69 G CA -0.016 45.068 45.100 -0.027 0.000 0.873 69 G HN 0.784 nan 8.290 nan 0.000 0.562 70 A N -0.443 122.367 122.820 -0.015 0.000 1.842 70 A HA 0.211 4.527 4.320 -0.007 0.000 0.217 70 A C 3.044 180.621 177.584 -0.012 0.000 1.206 70 A CA 4.103 56.132 52.037 -0.013 0.000 0.630 70 A CB -1.275 17.720 19.000 -0.007 0.000 0.839 70 A HN 2.575 nan 8.150 nan 0.000 0.447 71 A N -1.156 121.659 122.820 -0.008 0.000 2.259 71 A HA 0.098 4.414 4.320 -0.007 0.000 0.212 71 A C 0.622 178.198 177.584 -0.014 0.000 1.178 71 A CA 1.113 53.145 52.037 -0.008 0.000 0.734 71 A CB -0.781 18.217 19.000 -0.003 0.000 0.774 71 A HN 0.658 nan 8.150 nan 0.000 0.481 72 E N -0.194 119.996 120.200 -0.018 0.000 2.452 72 E HA -0.161 4.185 4.350 -0.007 0.000 0.155 72 E C -0.756 175.829 176.600 -0.025 0.000 1.746 72 E CA 0.339 56.724 56.400 -0.025 0.000 0.636 72 E CB -0.550 29.134 29.700 -0.028 0.000 1.069 72 E HN 0.598 nan 8.360 nan 0.000 0.335 73 Q N 1.075 120.867 119.800 -0.013 0.000 2.306 73 Q HA 0.383 4.719 4.340 -0.007 0.000 0.265 73 Q C -2.315 173.694 176.000 0.015 0.000 1.022 73 Q CA -2.257 53.546 55.803 0.001 0.000 0.853 73 Q CB 1.480 30.231 28.738 0.022 0.000 1.327 73 Q HN 0.143 nan 8.270 nan 0.000 0.449 74 P HA 0.185 nan 4.420 nan 0.000 0.273 74 P C -0.624 176.820 177.300 0.240 0.000 1.319 74 P CA -0.064 63.144 63.100 0.180 0.000 0.885 74 P CB 0.276 32.197 31.700 0.368 0.000 1.015 75 I N 5.195 125.840 120.570 0.126 0.000 2.389 75 I HA 0.297 4.463 4.170 -0.007 0.000 0.288 75 I C 0.192 176.405 176.117 0.159 0.000 0.999 75 I CA -1.193 60.180 61.300 0.121 0.000 1.129 75 I CB 1.585 39.636 38.000 0.085 0.000 1.288 75 I HN 0.214 nan 8.210 nan 0.000 0.444 76 L N 8.333 129.609 121.223 0.088 0.000 2.282 76 L HA 0.547 4.883 4.340 -0.007 0.000 0.288 76 L C -0.308 176.509 176.870 -0.088 0.000 1.033 76 L CA 0.011 54.850 54.840 -0.001 0.000 0.807 76 L CB 0.652 42.543 42.059 -0.280 0.000 1.209 76 L HN 0.529 nan 8.230 nan 0.000 0.423 77 R N 4.162 124.695 120.500 0.055 0.000 2.711 77 R HA 0.958 5.293 4.340 -0.007 0.000 0.284 77 R C -1.204 175.275 176.300 0.299 0.000 0.968 77 R CA -0.708 55.509 56.100 0.195 0.000 0.924 77 R CB 2.006 32.385 30.300 0.131 0.000 1.162 77 R HN 0.808 nan 8.270 nan 0.000 0.465 78 A N 1.866 124.920 122.820 0.390 0.000 2.612 78 A HA 0.503 4.819 4.320 -0.007 0.000 0.293 78 A C -1.201 176.472 177.584 0.147 0.000 1.075 78 A CA -0.959 51.242 52.037 0.274 0.000 0.680 78 A CB 1.482 20.710 19.000 0.381 0.000 1.279 78 A HN 0.677 nan 8.150 nan 0.000 0.411 79 R N 0.820 121.404 120.500 0.140 0.000 2.234 79 R HA 0.563 4.899 4.340 -0.007 0.000 0.324 79 R C -1.137 175.299 176.300 0.226 0.000 1.054 79 R CA -0.093 56.105 56.100 0.163 0.000 0.912 79 R CB 0.581 30.985 30.300 0.172 0.000 1.030 79 R HN 0.565 nan 8.270 nan 0.000 0.455 80 L N 2.615 123.866 121.223 0.047 0.000 2.346 80 L HA 0.498 4.834 4.340 -0.007 0.000 0.274 80 L C 0.246 176.849 176.870 -0.446 0.000 1.007 80 L CA -1.009 53.731 54.840 -0.167 0.000 0.818 80 L CB 2.061 43.912 42.059 -0.348 0.000 1.284 80 L HN 0.449 nan 8.230 nan 0.000 0.424 81 R N 2.064 122.123 120.500 -0.735 0.000 2.210 81 R HA 0.137 4.473 4.340 -0.007 0.000 0.338 81 R C -0.497 175.527 176.300 -0.460 0.000 1.062 81 R CA -0.608 54.859 56.100 -1.055 0.000 0.902 81 R CB 0.422 30.114 30.300 -1.014 0.000 1.050 81 R HN 0.647 nan 8.270 nan 0.000 0.461 82 D N 2.489 122.709 120.400 -0.298 0.000 2.414 82 D HA -0.046 4.590 4.640 -0.007 0.000 0.251 82 D C 0.611 176.843 176.300 -0.114 0.000 1.252 82 D CA -0.558 53.361 54.000 -0.135 0.000 0.999 82 D CB 0.359 41.161 40.800 0.004 0.000 1.093 82 D HN 0.467 nan 8.370 nan 0.000 0.515 83 C N -0.726 118.536 119.300 -0.063 0.000 2.419 83 C HA -0.050 4.406 4.460 -0.007 0.000 0.283 83 C C 1.724 176.692 174.990 -0.036 0.000 1.373 83 C CA 0.711 59.701 59.018 -0.047 0.000 1.781 83 C CB -1.815 25.909 27.740 -0.026 0.000 1.886 83 C HN 0.611 nan 8.230 nan 0.000 0.520 84 N N -0.348 118.337 118.700 -0.026 0.000 2.280 84 N HA 0.264 5.000 4.740 -0.007 0.000 0.192 84 N C 1.266 176.761 175.510 -0.025 0.000 1.109 84 N CA 0.705 53.746 53.050 -0.015 0.000 0.855 84 N CB 0.243 38.732 38.487 0.004 0.000 0.974 84 N HN 0.493 nan 8.380 nan 0.000 0.482 85 G N 0.761 109.522 108.800 -0.065 0.000 2.141 85 G HA2 -0.279 3.677 3.960 -0.007 0.000 0.242 85 G HA3 -0.279 3.677 3.960 -0.007 0.000 0.242 85 G C -0.357 174.506 174.900 -0.062 0.000 0.982 85 G CA -0.261 44.793 45.100 -0.076 0.000 0.662 85 G HN 0.357 nan 8.290 nan 0.000 0.527 86 E N -0.516 119.629 120.200 -0.091 0.000 2.283 86 E HA 0.612 4.958 4.350 -0.007 0.000 0.278 86 E C -0.100 176.315 176.600 -0.309 0.000 1.027 86 E CA -0.596 55.737 56.400 -0.112 0.000 0.843 86 E CB 0.719 30.345 29.700 -0.125 0.000 1.062 86 E HN 0.236 nan 8.360 nan 0.000 0.401 87 F N 2.464 122.222 119.950 -0.319 0.000 2.385 87 F HA 0.294 4.816 4.527 -0.007 0.000 0.336 87 F C 0.633 176.122 175.800 -0.519 0.000 1.100 87 F CA -0.233 57.600 58.000 -0.279 0.000 1.116 87 F CB 0.909 39.818 39.000 -0.151 0.000 1.166 87 F HN 0.355 nan 8.300 nan 0.000 0.511 88 H N 0.665 119.744 119.070 0.014 0.000 2.806 88 H HA 0.128 4.680 4.556 -0.007 0.000 0.367 88 H C -1.429 173.891 175.328 -0.013 0.000 1.136 88 H CA -1.096 54.939 56.048 -0.021 0.000 1.178 88 H CB 1.992 31.684 29.762 -0.116 0.000 1.718 88 H HN 0.430 nan 8.280 nan 0.000 0.540 89 D N 2.310 122.788 120.400 0.131 0.000 2.412 89 D HA 0.033 4.669 4.640 -0.007 0.000 0.257 89 D C -0.091 176.266 176.300 0.095 0.000 1.217 89 D CA 0.200 54.264 54.000 0.106 0.000 0.897 89 D CB 0.438 41.297 40.800 0.100 0.000 1.132 89 D HN 0.215 nan 8.370 nan 0.000 0.493 90 R N 2.726 123.279 120.500 0.089 0.000 2.873 90 R HA 0.574 4.910 4.340 -0.007 0.000 0.264 90 R C -0.326 176.186 176.300 0.353 0.000 1.026 90 R CA -0.716 55.467 56.100 0.137 0.000 1.002 90 R CB 1.219 31.463 30.300 -0.093 0.000 1.174 90 R HN 0.653 nan 8.270 nan 0.000 0.488 91 D N -1.315 119.319 120.400 0.391 0.000 2.602 91 D HA 0.435 5.071 4.640 -0.007 0.000 0.236 91 D C -1.224 175.164 176.300 0.147 0.000 1.209 91 D CA -0.617 53.548 54.000 0.274 0.000 0.831 91 D CB 2.104 42.998 40.800 0.156 0.000 1.478 91 D HN 0.178 nan 8.370 nan 0.000 0.438 92 V N 0.894 120.715 119.914 -0.156 0.000 2.752 92 V HA 0.284 4.400 4.120 -0.007 0.000 0.302 92 V C -1.310 174.754 176.094 -0.051 0.000 1.133 92 V CA -0.764 61.426 62.300 -0.184 0.000 0.919 92 V CB 1.737 33.182 31.823 -0.631 0.000 1.026 92 V HN 0.729 nan 8.190 nan 0.000 0.429 93 N N 5.373 124.143 118.700 0.116 0.000 2.497 93 N HA 0.238 4.974 4.740 -0.007 0.000 0.268 93 N C 0.413 176.114 175.510 0.317 0.000 1.171 93 N CA -0.072 53.081 53.050 0.172 0.000 0.948 93 N CB 1.364 39.936 38.487 0.142 0.000 1.069 93 N HN 0.788 nan 8.380 nan 0.000 0.460 94 L N 3.075 124.493 121.223 0.325 0.000 2.718 94 L HA 0.022 4.357 4.340 -0.007 0.000 0.242 94 L C 1.056 178.135 176.870 0.349 0.000 1.203 94 L CA -0.115 55.008 54.840 0.472 0.000 1.011 94 L CB -0.750 41.594 42.059 0.475 0.000 1.250 94 L HN 0.545 nan 8.230 nan 0.000 0.437 95 N N -0.720 118.082 118.700 0.169 0.000 2.449 95 N HA -0.108 4.628 4.740 -0.007 0.000 0.191 95 N C 1.420 176.845 175.510 -0.141 0.000 1.161 95 N CA 0.287 53.351 53.050 0.023 0.000 0.863 95 N CB 0.026 38.513 38.487 -0.000 0.000 0.980 95 N HN 0.101 nan 8.380 nan 0.000 0.458 96 R N -0.023 120.246 120.500 -0.386 0.000 2.300 96 R HA 0.308 4.644 4.340 -0.007 0.000 0.199 96 R C -0.021 176.141 176.300 -0.229 0.000 0.920 96 R CA -0.089 55.659 56.100 -0.587 0.000 1.046 96 R CB 0.241 29.676 30.300 -1.442 0.000 0.984 96 R HN 0.347 nan 8.270 nan 0.000 0.493 97 I N 2.258 122.833 120.570 0.009 0.000 2.331 97 I HA 0.111 4.277 4.170 -0.007 0.000 0.292 97 I C 0.107 176.354 176.117 0.216 0.000 0.998 97 I CA -0.360 61.038 61.300 0.163 0.000 1.267 97 I CB 1.241 39.351 38.000 0.183 0.000 1.386 97 I HN -0.262 nan 8.210 nan 0.000 0.476 98 Q N 4.132 124.010 119.800 0.131 0.000 2.351 98 Q HA 0.347 4.683 4.340 -0.007 0.000 0.273 98 Q C -0.694 175.392 176.000 0.143 0.000 1.077 98 Q CA -0.961 54.917 55.803 0.125 0.000 0.843 98 Q CB 1.939 30.691 28.738 0.023 0.000 1.367 98 Q HN 0.491 nan 8.270 nan 0.000 0.449 99 N N 0.490 119.277 118.700 0.145 0.000 2.420 99 N HA 0.212 4.948 4.740 -0.007 0.000 0.249 99 N C -1.558 173.972 175.510 0.033 0.000 1.033 99 N CA -0.149 52.961 53.050 0.100 0.000 0.944 99 N CB 0.682 39.242 38.487 0.121 0.000 1.113 99 N HN 0.212 nan 8.380 nan 0.000 0.502 100 V N 4.529 124.453 119.914 0.018 0.000 2.293 100 V HA 0.248 4.364 4.120 -0.007 0.000 0.275 100 V C 0.486 176.572 176.094 -0.013 0.000 1.021 100 V CA -0.857 61.440 62.300 -0.004 0.000 0.815 100 V CB 0.166 31.985 31.823 -0.006 0.000 1.025 100 V HN 0.923 nan 8.190 nan 0.000 0.448 101 N N 4.467 123.149 118.700 -0.029 0.000 2.705 101 N HA -0.219 4.517 4.740 -0.007 0.000 0.255 101 N C 1.082 176.569 175.510 -0.038 0.000 1.008 101 N CA 1.736 54.761 53.050 -0.041 0.000 0.742 101 N CB -0.979 37.488 38.487 -0.033 0.000 0.906 101 N HN 1.440 nan 8.380 nan 0.000 0.541 102 G N -0.934 107.842 108.800 -0.041 0.000 2.176 102 G HA2 -0.323 3.632 3.960 -0.007 0.000 0.253 102 G HA3 -0.323 3.632 3.960 -0.007 0.000 0.253 102 G C 0.047 174.955 174.900 0.013 0.000 0.979 102 G CA 0.476 45.562 45.100 -0.022 0.000 0.641 102 G HN 0.677 nan 8.290 nan 0.000 0.530 103 R N -0.301 120.207 120.500 0.014 0.000 2.494 103 R HA 0.590 4.926 4.340 -0.007 0.000 0.305 103 R C 0.233 176.550 176.300 0.028 0.000 0.959 103 R CA -0.940 55.172 56.100 0.021 0.000 0.864 103 R CB 1.431 31.739 30.300 0.014 0.000 1.159 103 R HN 0.171 nan 8.270 nan 0.000 0.446 104 L N 4.297 125.531 121.223 0.019 0.000 2.500 104 L HA 0.133 4.469 4.340 -0.007 0.000 0.272 104 L C 0.237 177.122 176.870 0.025 0.000 1.149 104 L CA -0.144 54.697 54.840 0.001 0.000 0.897 104 L CB 0.126 42.140 42.059 -0.075 0.000 1.178 104 L HN 0.392 nan 8.230 nan 0.000 0.473 105 V N 1.018 120.962 119.914 0.048 0.000 2.914 105 V HA 0.512 4.628 4.120 -0.007 0.000 0.314 105 V C -0.559 175.613 176.094 0.131 0.000 1.084 105 V CA -1.030 61.316 62.300 0.076 0.000 0.963 105 V CB 1.979 33.827 31.823 0.042 0.000 1.025 105 V HN 0.430 nan 8.190 nan 0.000 0.432 106 F N 3.136 123.092 119.950 0.009 0.000 2.445 106 F HA 0.627 5.150 4.527 -0.008 0.000 0.359 106 F C 0.114 175.896 175.800 -0.030 0.000 1.101 106 F CA 0.006 58.012 58.000 0.009 0.000 1.177 106 F CB 0.569 39.611 39.000 0.069 0.000 1.110 106 F HN 0.810 nan 8.300 nan 0.000 0.522 107 Q N 0.000 119.454 119.800 -0.577 0.000 2.315 107 Q HA 0.000 4.336 4.340 -0.007 0.000 0.214 107 Q CA 0.000 55.383 55.803 -0.700 0.000 1.022 107 Q CB 0.000 28.543 28.738 -0.325 0.000 1.108 107 Q HN 0.000 nan 8.270 nan 0.000 0.481