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 3gv4_1_A DATA FIRST_RESID 1 DATA SEQUENCE PLPWCPHLVA VCPIPAAGLD VTQPCGDCGT IQENWVCLSC YQVYCGRYIN DATA SEQUENCE GHMLQHHGNS GHPLVLSYID LSAWCYYCQA YVHHQALLDV KNIAHQNKF 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.405 177.300 0.175 0.000 1.155 1 P CA 0.000 63.237 63.100 0.229 0.000 0.800 1 P CB 0.000 31.870 31.700 0.283 0.000 0.726 2 L N 2.782 124.065 121.223 0.101 0.000 2.322 2 L HA 0.503 4.812 4.340 -0.052 0.000 0.281 2 L C -1.673 175.035 176.870 -0.270 0.000 1.014 2 L CA -1.590 53.241 54.840 -0.014 0.000 0.815 2 L CB 2.470 44.502 42.059 -0.045 0.000 1.247 2 L HN 0.303 nan 8.230 nan 0.000 0.421 3 P HA 0.001 nan 4.420 nan 0.000 0.249 3 P C -0.669 176.695 177.300 0.107 0.000 1.229 3 P CA 0.346 63.242 63.100 -0.340 0.000 0.788 3 P CB 0.166 31.859 31.700 -0.011 0.000 1.072 4 W N 0.269 121.507 121.300 -0.104 0.000 3.338 4 W HA 0.398 5.027 4.660 -0.051 0.000 0.299 4 W C -2.048 174.405 176.519 -0.109 0.000 1.226 4 W CA -0.635 56.665 57.345 -0.075 0.000 1.183 4 W CB 0.455 29.903 29.460 -0.020 0.000 1.360 4 W HN 0.042 nan 8.180 nan 0.000 0.569 5 C N 4.794 123.377 119.300 -1.196 0.000 3.173 5 C HA 0.671 5.099 4.460 -0.052 0.000 0.310 5 C C -1.827 171.955 174.990 -2.013 0.000 1.306 5 C CA -1.587 56.683 59.018 -1.246 0.000 1.426 5 C CB 1.840 29.274 27.740 -0.511 0.000 1.800 5 C HN 0.565 nan 8.230 nan 0.000 0.470 6 P HA -0.006 nan 4.420 nan 0.000 0.239 6 P C 0.539 177.360 177.300 -0.799 0.000 1.184 6 P CA 1.435 63.902 63.100 -1.055 0.000 0.760 6 P CB -0.333 30.976 31.700 -0.652 0.000 0.884 7 H N -1.479 117.350 119.070 -0.400 0.000 2.551 7 H HA 0.237 4.762 4.556 -0.052 0.000 0.271 7 H C 1.925 177.138 175.328 -0.192 0.000 0.984 7 H CA -0.141 55.792 56.048 -0.192 0.000 1.164 7 H CB -0.347 29.377 29.762 -0.063 0.000 1.437 7 H HN -0.003 nan 8.280 nan 0.000 0.550 8 L N -0.011 121.051 121.223 -0.267 0.000 2.187 8 L HA -0.174 4.135 4.340 -0.052 0.000 0.213 8 L C 2.340 179.161 176.870 -0.081 0.000 1.100 8 L CA 0.657 55.376 54.840 -0.202 0.000 0.765 8 L CB -0.290 41.553 42.059 -0.361 0.000 0.904 8 L HN 0.279 nan 8.230 nan 0.000 0.437 9 V N 0.323 120.198 119.914 -0.066 0.000 2.546 9 V HA -0.340 3.749 4.120 -0.052 0.000 0.254 9 V C 2.466 178.573 176.094 0.021 0.000 1.076 9 V CA 1.992 64.292 62.300 -0.002 0.000 1.087 9 V CB -0.231 31.595 31.823 0.006 0.000 0.674 9 V HN 0.481 nan 8.190 nan 0.000 0.470 10 A N -0.757 122.080 122.820 0.028 0.000 2.167 10 A HA 0.138 4.427 4.320 -0.052 0.000 0.214 10 A C 1.088 178.682 177.584 0.016 0.000 1.151 10 A CA 0.566 52.626 52.037 0.038 0.000 0.735 10 A CB -0.369 18.678 19.000 0.079 0.000 0.802 10 A HN 0.397 nan 8.150 nan 0.000 0.467 11 V N 0.878 120.806 119.914 0.023 0.000 2.485 11 V HA 0.034 4.123 4.120 -0.052 0.000 0.287 11 V C 0.396 176.541 176.094 0.086 0.000 1.022 11 V CA -0.412 61.914 62.300 0.042 0.000 1.067 11 V CB -0.268 31.589 31.823 0.056 0.000 0.967 11 V HN 0.498 nan 8.190 nan 0.000 0.479 12 C N 6.611 125.996 119.300 0.140 0.000 2.349 12 C HA 0.522 4.951 4.460 -0.052 0.000 0.361 12 C C -1.995 173.150 174.990 0.257 0.000 1.189 12 C CA -1.221 57.911 59.018 0.189 0.000 2.155 12 C CB 1.007 28.866 27.740 0.198 0.000 2.336 12 C HN 0.670 nan 8.230 nan 0.000 0.540 13 P HA 0.157 nan 4.420 nan 0.000 0.266 13 P C -0.609 176.633 177.300 -0.097 0.000 1.195 13 P CA 0.124 63.256 63.100 0.053 0.000 0.768 13 P CB 0.147 31.857 31.700 0.017 0.000 0.838 14 I N 4.819 125.299 120.570 -0.149 0.000 2.752 14 I HA 0.007 4.146 4.170 -0.052 0.000 0.289 14 I C -1.650 174.236 176.117 -0.385 0.000 1.197 14 I CA -1.034 60.019 61.300 -0.411 0.000 1.432 14 I CB -0.725 37.182 38.000 -0.154 0.000 1.359 14 I HN 0.306 nan 8.210 nan 0.000 0.571 15 P HA -0.031 nan 4.420 nan 0.000 0.265 15 P C 0.305 177.514 177.300 -0.151 0.000 1.187 15 P CA 0.024 62.960 63.100 -0.275 0.000 0.766 15 P CB 0.731 32.284 31.700 -0.246 0.000 0.820 16 A N 3.831 126.596 122.820 -0.092 0.000 1.978 16 A HA -0.172 4.117 4.320 -0.052 0.000 0.220 16 A C 2.061 179.616 177.584 -0.048 0.000 1.170 16 A CA 1.983 53.986 52.037 -0.057 0.000 0.636 16 A CB -1.415 17.563 19.000 -0.036 0.000 0.810 16 A HN 0.571 nan 8.150 nan 0.000 0.448 17 A N -1.460 121.331 122.820 -0.049 0.000 2.121 17 A HA 0.403 4.691 4.320 -0.052 0.000 0.218 17 A C 1.721 179.281 177.584 -0.038 0.000 1.154 17 A CA 1.564 53.580 52.037 -0.036 0.000 0.679 17 A CB -1.169 17.814 19.000 -0.028 0.000 0.795 17 A HN 2.165 nan 8.150 nan 0.000 0.458 18 G N -1.851 106.915 108.800 -0.055 0.000 2.681 18 G HA2 -0.123 3.806 3.960 -0.052 0.000 0.220 18 G HA3 -0.123 3.806 3.960 -0.052 0.000 0.220 18 G C -0.441 174.444 174.900 -0.024 0.000 1.353 18 G CA -0.198 44.876 45.100 -0.044 0.000 0.872 18 G HN 0.725 nan 8.290 nan 0.000 0.557 19 L N 0.023 121.246 121.223 -0.000 0.000 2.319 19 L HA 0.667 4.976 4.340 -0.052 0.000 0.267 19 L C -0.722 176.124 176.870 -0.039 0.000 1.011 19 L CA -0.839 54.026 54.840 0.042 0.000 0.818 19 L CB 2.067 44.199 42.059 0.121 0.000 1.316 19 L HN 0.663 nan 8.230 nan 0.000 0.432 20 D N 0.598 120.964 120.400 -0.056 0.000 2.420 20 D HA 0.192 4.801 4.640 -0.052 0.000 0.255 20 D C 0.566 176.649 176.300 -0.361 0.000 1.185 20 D CA -0.504 53.409 54.000 -0.145 0.000 0.904 20 D CB 1.823 42.589 40.800 -0.057 0.000 1.102 20 D HN 0.298 nan 8.370 nan 0.000 0.534 21 V N 2.040 121.585 119.914 -0.614 0.000 3.078 21 V HA -0.036 4.053 4.120 -0.052 0.000 0.265 21 V C 1.425 177.231 176.094 -0.481 0.000 1.122 21 V CA 1.914 63.547 62.300 -1.113 0.000 1.141 21 V CB -1.130 30.213 31.823 -0.799 0.000 0.735 21 V HN 0.622 nan 8.190 nan 0.000 0.498 22 T N -2.750 111.661 114.554 -0.237 0.000 3.122 22 T HA 0.160 4.479 4.350 -0.052 0.000 0.250 22 T C 0.789 175.476 174.700 -0.022 0.000 1.067 22 T CA -0.049 61.996 62.100 -0.092 0.000 0.966 22 T CB -0.259 68.564 68.868 -0.076 0.000 1.002 22 T HN 0.638 nan 8.240 nan 0.000 0.542 23 Q N 2.648 122.448 119.800 0.000 0.000 2.286 23 Q HA 0.189 4.498 4.340 -0.052 0.000 0.290 23 Q C -2.426 173.619 176.000 0.074 0.000 1.049 23 Q CA -1.683 54.149 55.803 0.048 0.000 0.923 23 Q CB 0.506 29.296 28.738 0.087 0.000 1.183 23 Q HN 0.213 nan 8.270 nan 0.000 0.383 24 P HA -0.026 nan 4.420 nan 0.000 0.272 24 P C -0.728 176.599 177.300 0.045 0.000 1.230 24 P CA -0.533 62.597 63.100 0.051 0.000 0.788 24 P CB 0.506 32.225 31.700 0.033 0.000 0.949 25 C N 2.427 121.776 119.300 0.082 0.000 2.596 25 C HA 0.191 4.620 4.460 -0.052 0.000 0.414 25 C C 2.289 177.304 174.990 0.041 0.000 1.396 25 C CA 0.886 59.965 59.018 0.102 0.000 1.698 25 C CB -1.531 26.342 27.740 0.223 0.000 2.572 25 C HN 0.842 nan 8.230 nan 0.000 0.604 26 G N 3.606 112.366 108.800 -0.067 0.000 2.498 26 G HA2 -0.120 3.808 3.960 -0.052 0.000 0.219 26 G HA3 -0.120 3.808 3.960 -0.052 0.000 0.219 26 G C 1.105 176.063 174.900 0.096 0.000 1.119 26 G CA 0.972 46.045 45.100 -0.044 0.000 0.766 26 G HN 0.882 nan 8.290 nan 0.000 0.552 27 D N -0.782 119.666 120.400 0.079 0.000 2.490 27 D HA -0.010 4.599 4.640 -0.052 0.000 0.244 27 D C 2.467 178.660 176.300 -0.179 0.000 0.979 27 D CA 1.132 55.015 54.000 -0.194 0.000 0.924 27 D CB -0.118 40.245 40.800 -0.728 0.000 1.075 27 D HN 0.449 nan 8.370 nan 0.000 0.488 28 C N -0.981 118.271 119.300 -0.079 0.000 3.228 28 C HA 0.656 5.085 4.460 -0.052 0.000 0.290 28 C C 1.779 176.813 174.990 0.074 0.000 1.301 28 C CA 0.443 59.496 59.018 0.059 0.000 1.703 28 C CB 0.167 28.052 27.740 0.242 0.000 2.141 28 C HN 0.385 nan 8.230 nan 0.000 0.656 29 G N 2.043 110.884 108.800 0.068 0.000 2.168 29 G HA2 -0.219 3.710 3.960 -0.052 0.000 0.263 29 G HA3 -0.219 3.710 3.960 -0.052 0.000 0.263 29 G C 0.135 175.077 174.900 0.070 0.000 0.977 29 G CA 0.977 46.111 45.100 0.057 0.000 0.659 29 G HN 1.184 nan 8.290 nan 0.000 0.533 30 T N -1.559 113.054 114.554 0.099 0.000 2.860 30 T HA 0.628 4.947 4.350 -0.052 0.000 0.299 30 T C 1.213 175.969 174.700 0.093 0.000 1.045 30 T CA -0.199 61.957 62.100 0.094 0.000 1.071 30 T CB 1.475 70.410 68.868 0.112 0.000 0.985 30 T HN 0.179 nan 8.240 nan 0.000 0.537 31 I N 0.970 121.586 120.570 0.076 0.000 4.025 31 I HA 0.111 4.250 4.170 -0.052 0.000 0.336 31 I C 1.974 178.134 176.117 0.073 0.000 1.390 31 I CA 0.042 61.384 61.300 0.070 0.000 1.099 31 I CB -0.752 37.274 38.000 0.043 0.000 1.049 31 I HN 0.761 nan 8.210 nan 0.000 0.394 32 Q N 1.579 121.429 119.800 0.083 0.000 1.994 32 Q HA -0.020 4.289 4.340 -0.052 0.000 0.198 32 Q C 0.191 176.238 176.000 0.079 0.000 0.976 32 Q CA 1.192 57.040 55.803 0.074 0.000 0.828 32 Q CB 0.244 29.029 28.738 0.078 0.000 0.894 32 Q HN 0.406 nan 8.270 nan 0.000 0.432 33 E N 0.956 121.227 120.200 0.119 0.000 3.117 33 E HA 0.234 4.553 4.350 -0.052 0.000 0.262 33 E C -1.349 175.370 176.600 0.198 0.000 1.202 33 E CA -0.315 56.160 56.400 0.126 0.000 0.853 33 E CB 0.764 30.572 29.700 0.179 0.000 1.426 33 E HN 0.167 nan 8.360 nan 0.000 0.387 34 N N 0.758 119.541 118.700 0.138 0.000 2.495 34 N HA 0.410 5.119 4.740 -0.052 0.000 0.280 34 N C -0.829 174.670 175.510 -0.018 0.000 1.168 34 N CA -0.052 53.115 53.050 0.195 0.000 0.978 34 N CB 0.865 39.474 38.487 0.202 0.000 1.191 34 N HN 0.204 nan 8.380 nan 0.000 0.497 35 W N -0.252 120.989 121.300 -0.098 0.000 2.882 35 W HA 0.581 5.194 4.660 -0.077 0.000 0.345 35 W C -0.313 175.981 176.519 -0.375 0.000 1.125 35 W CA -0.745 56.459 57.345 -0.236 0.000 1.167 35 W CB 0.972 30.399 29.460 -0.055 0.000 1.431 35 W HN -0.005 nan 8.180 nan 0.000 0.543 36 V N 2.987 122.724 119.914 -0.295 0.000 2.555 36 V HA 0.458 4.547 4.120 -0.052 0.000 0.302 36 V C -0.532 175.520 176.094 -0.069 0.000 1.038 36 V CA -1.043 61.120 62.300 -0.228 0.000 0.887 36 V CB 1.130 32.772 31.823 -0.302 0.000 0.991 36 V HN 0.744 nan 8.190 nan 0.000 0.434 37 C N 6.903 126.164 119.300 -0.066 0.000 2.576 37 C HA 0.350 4.779 4.460 -0.052 0.000 0.401 37 C C 1.554 176.290 174.990 -0.422 0.000 1.314 37 C CA -0.416 58.576 59.018 -0.043 0.000 1.855 37 C CB -0.956 26.874 27.740 0.149 0.000 2.537 37 C HN 0.951 nan 8.230 nan 0.000 0.578 38 L N 4.894 125.912 121.223 -0.341 0.000 2.610 38 L HA 0.030 4.339 4.340 -0.052 0.000 0.232 38 L C 2.146 178.723 176.870 -0.489 0.000 1.149 38 L CA 0.440 54.949 54.840 -0.552 0.000 0.872 38 L CB -0.338 41.629 42.059 -0.154 0.000 0.992 38 L HN 0.800 nan 8.230 nan 0.000 0.447 39 S N -0.482 114.992 115.700 -0.377 0.000 2.444 39 S HA -0.083 4.356 4.470 -0.052 0.000 0.223 39 S C 1.750 176.237 174.600 -0.189 0.000 1.054 39 S CA 0.801 58.811 58.200 -0.317 0.000 0.947 39 S CB 0.126 62.928 63.200 -0.664 0.000 0.850 39 S HN 0.685 nan 8.310 nan 0.000 0.527 40 C N -1.054 118.167 119.300 -0.132 0.000 3.065 40 C HA 0.495 4.924 4.460 -0.052 0.000 0.285 40 C C 0.521 175.643 174.990 0.219 0.000 1.257 40 C CA -0.684 58.410 59.018 0.126 0.000 1.691 40 C CB -1.593 26.316 27.740 0.283 0.000 2.089 40 C HN 0.579 nan 8.230 nan 0.000 0.630 41 Y N 0.723 121.061 120.300 0.064 0.000 4.490 41 Y HA -0.225 4.294 4.550 -0.051 0.000 0.233 41 Y C 0.707 176.600 175.900 -0.011 0.000 1.101 41 Y CA 1.184 59.307 58.100 0.039 0.000 2.010 41 Y CB -2.591 35.897 38.460 0.047 0.000 1.622 41 Y HN 0.594 nan 8.280 nan 0.000 0.675 42 Q N -0.040 119.755 119.800 -0.007 0.000 2.354 42 Q HA 0.521 4.830 4.340 -0.052 0.000 0.244 42 Q C -0.172 175.642 176.000 -0.310 0.000 0.969 42 Q CA -0.316 55.366 55.803 -0.201 0.000 0.885 42 Q CB 1.542 30.112 28.738 -0.280 0.000 1.241 42 Q HN 0.119 nan 8.270 nan 0.000 0.461 43 V N 2.778 122.405 119.914 -0.479 0.000 2.448 43 V HA 0.457 4.546 4.120 -0.052 0.000 0.295 43 V C -1.229 174.535 176.094 -0.549 0.000 1.025 43 V CA -0.604 61.503 62.300 -0.321 0.000 0.859 43 V CB 0.558 32.341 31.823 -0.067 0.000 0.988 43 V HN 0.603 nan 8.190 nan 0.000 0.431 44 Y N 2.156 122.501 120.300 0.076 0.000 2.588 44 Y HA 0.565 5.082 4.550 -0.055 0.000 0.343 44 Y C 0.495 176.519 175.900 0.206 0.000 1.065 44 Y CA -1.100 57.075 58.100 0.126 0.000 1.038 44 Y CB 1.352 39.879 38.460 0.110 0.000 1.297 44 Y HN 0.867 nan 8.280 nan 0.000 0.467 45 C N -0.012 119.534 119.300 0.410 0.000 2.656 45 C HA 0.845 5.274 4.460 -0.052 0.000 0.391 45 C C 1.092 176.249 174.990 0.280 0.000 1.300 45 C CA -0.244 58.974 59.018 0.332 0.000 2.302 45 C CB -0.082 27.817 27.740 0.266 0.000 2.655 45 C HN 1.050 nan 8.230 nan 0.000 0.656 46 G N 1.025 110.028 108.800 0.338 0.000 2.616 46 G HA2 0.393 4.322 3.960 -0.052 0.000 0.268 46 G HA3 0.393 4.322 3.960 -0.052 0.000 0.268 46 G C 0.871 175.781 174.900 0.017 0.000 1.213 46 G CA -0.502 44.705 45.100 0.179 0.000 0.926 46 G HN 1.061 nan 8.290 nan 0.000 0.523 47 R N -1.315 119.106 120.500 -0.132 0.000 2.276 47 R HA 0.038 4.347 4.340 -0.052 0.000 0.203 47 R C 0.695 176.778 176.300 -0.362 0.000 1.017 47 R CA 0.913 56.840 56.100 -0.289 0.000 1.010 47 R CB -0.190 29.851 30.300 -0.432 0.000 0.900 47 R HN 0.567 nan 8.270 nan 0.000 0.469 48 Y N 0.300 120.571 120.300 -0.048 0.000 2.466 48 Y HA 0.185 4.738 4.550 0.006 0.000 0.272 48 Y C 1.560 177.457 175.900 -0.004 0.000 1.169 48 Y CA -0.278 57.809 58.100 -0.022 0.000 1.285 48 Y CB 0.333 38.794 38.460 0.002 0.000 1.078 48 Y HN -0.018 nan 8.280 nan 0.000 0.523 49 I N -0.422 120.213 120.570 0.108 0.000 5.826 49 I HA 0.017 4.156 4.170 -0.052 0.000 0.231 49 I C 1.016 177.121 176.117 -0.020 0.000 0.892 49 I CA 0.466 61.809 61.300 0.071 0.000 1.799 49 I CB -0.847 37.221 38.000 0.113 0.000 1.433 49 I HN 0.052 nan 8.210 nan 0.000 0.466 50 N N 0.309 118.959 118.700 -0.083 0.000 2.177 50 N HA 0.166 4.875 4.740 -0.052 0.000 0.218 50 N C 0.962 176.173 175.510 -0.497 0.000 1.182 50 N CA 0.754 53.641 53.050 -0.271 0.000 0.882 50 N CB 1.297 39.626 38.487 -0.262 0.000 1.052 50 N HN 0.665 nan 8.380 nan 0.000 0.519 51 G N 0.957 109.578 108.800 -0.297 0.000 2.198 51 G HA2 -0.326 3.603 3.960 -0.052 0.000 0.260 51 G HA3 -0.326 3.603 3.960 -0.052 0.000 0.260 51 G C 0.586 175.336 174.900 -0.249 0.000 1.025 51 G CA 0.731 45.674 45.100 -0.263 0.000 0.769 51 G HN 0.546 nan 8.290 nan 0.000 0.507 52 H N -1.876 117.179 119.070 -0.024 0.000 2.470 52 H HA 0.163 4.688 4.556 -0.051 0.000 0.289 52 H C 2.533 177.769 175.328 -0.153 0.000 1.033 52 H CA 1.547 57.543 56.048 -0.087 0.000 1.331 52 H CB 0.045 29.811 29.762 0.006 0.000 1.414 52 H HN 0.438 nan 8.280 nan 0.000 0.545 53 M N 0.524 120.197 119.600 0.122 0.000 2.175 53 M HA -0.076 4.372 4.480 -0.052 0.000 0.264 53 M C 1.919 178.226 176.300 0.011 0.000 1.063 53 M CA 1.090 56.483 55.300 0.157 0.000 1.119 53 M CB -0.230 32.492 32.600 0.202 0.000 1.377 53 M HN 0.297 nan 8.290 nan 0.000 0.415 54 L N 0.255 121.421 121.223 -0.094 0.000 2.042 54 L HA -0.225 4.084 4.340 -0.052 0.000 0.210 54 L C 2.360 179.075 176.870 -0.259 0.000 1.076 54 L CA 2.236 56.915 54.840 -0.269 0.000 0.749 54 L CB -1.132 40.806 42.059 -0.201 0.000 0.893 54 L HN 0.615 nan 8.230 nan 0.000 0.432 55 Q N -1.519 118.172 119.800 -0.182 0.000 2.061 55 Q HA -0.332 3.977 4.340 -0.052 0.000 0.204 55 Q C 2.308 178.177 176.000 -0.218 0.000 0.984 55 Q CA 2.060 57.758 55.803 -0.175 0.000 0.846 55 Q CB -0.311 28.364 28.738 -0.104 0.000 0.902 55 Q HN 0.759 nan 8.270 nan 0.000 0.421 56 H N -0.674 118.193 119.070 -0.338 0.000 2.352 56 H HA -0.196 4.328 4.556 -0.053 0.000 0.299 56 H C 1.930 177.104 175.328 -0.257 0.000 1.097 56 H CA 2.381 58.237 56.048 -0.320 0.000 1.311 56 H CB -0.421 29.165 29.762 -0.293 0.000 1.377 56 H HN 0.514 nan 8.280 nan 0.000 0.504 57 H N -0.489 118.283 119.070 -0.498 0.000 2.319 57 H HA -0.082 4.445 4.556 -0.048 0.000 0.299 57 H C 2.451 177.461 175.328 -0.530 0.000 1.092 57 H CA 2.244 57.900 56.048 -0.654 0.000 1.302 57 H CB -0.833 28.227 29.762 -1.170 0.000 1.373 57 H HN 0.477 nan 8.280 nan 0.000 0.497 58 G N -0.120 108.353 108.800 -0.545 0.000 2.442 58 G HA2 -0.298 3.631 3.960 -0.052 0.000 0.219 58 G HA3 -0.298 3.631 3.960 -0.052 0.000 0.219 58 G C 1.586 176.248 174.900 -0.397 0.000 1.141 58 G CA 0.916 45.743 45.100 -0.455 0.000 0.763 58 G HN 0.419 nan 8.290 nan 0.000 0.554 59 N N 0.351 118.823 118.700 -0.379 0.000 2.333 59 N HA -0.050 4.659 4.740 -0.052 0.000 0.178 59 N C 2.492 177.781 175.510 -0.368 0.000 1.018 59 N CA 1.481 54.346 53.050 -0.309 0.000 0.882 59 N CB 0.055 38.402 38.487 -0.233 0.000 0.984 59 N HN 0.480 nan 8.380 nan 0.000 0.434 60 S N -1.696 113.663 115.700 -0.568 0.000 2.514 60 S HA 0.283 4.721 4.470 -0.052 0.000 0.223 60 S C 1.526 175.786 174.600 -0.567 0.000 1.046 60 S CA 0.695 58.482 58.200 -0.689 0.000 0.914 60 S CB 0.533 62.974 63.200 -1.265 0.000 0.807 60 S HN 0.305 nan 8.310 nan 0.000 0.497 61 G N 1.286 109.766 108.800 -0.534 0.000 2.184 61 G HA2 -0.275 3.653 3.960 -0.052 0.000 0.264 61 G HA3 -0.275 3.653 3.960 -0.052 0.000 0.264 61 G C -0.085 174.812 174.900 -0.004 0.000 0.975 61 G CA 0.414 45.337 45.100 -0.297 0.000 0.642 61 G HN 0.790 nan 8.290 nan 0.000 0.536 62 H N 1.151 120.175 119.070 -0.076 0.000 3.004 62 H HA 0.216 4.740 4.556 -0.053 0.000 0.316 62 H C -0.857 174.566 175.328 0.159 0.000 1.014 62 H CA -0.871 55.215 56.048 0.063 0.000 1.454 62 H CB 1.343 31.146 29.762 0.068 0.000 1.472 62 H HN 0.241 nan 8.280 nan 0.000 0.571 63 P HA -0.009 nan 4.420 nan 0.000 0.220 63 P C -0.014 177.295 177.300 0.014 0.000 1.154 63 P CA 0.653 63.778 63.100 0.042 0.000 0.837 63 P CB 1.098 32.859 31.700 0.102 0.000 0.815 64 L N 0.986 122.244 121.223 0.058 0.000 2.341 64 L HA 0.446 4.755 4.340 -0.052 0.000 0.278 64 L C -0.232 176.675 176.870 0.061 0.000 1.005 64 L CA -0.991 53.850 54.840 0.001 0.000 0.818 64 L CB 2.257 44.313 42.059 -0.004 0.000 1.259 64 L HN -0.217 nan 8.230 nan 0.000 0.418 65 V N 1.435 121.397 119.914 0.080 0.000 2.925 65 V HA 0.671 4.760 4.120 -0.052 0.000 0.311 65 V C -1.189 175.134 176.094 0.382 0.000 1.104 65 V CA -0.929 61.489 62.300 0.196 0.000 0.954 65 V CB 2.155 34.097 31.823 0.199 0.000 1.022 65 V HN 0.545 nan 8.190 nan 0.000 0.427 66 L N 2.821 124.237 121.223 0.322 0.000 2.341 66 L HA 0.760 5.069 4.340 -0.052 0.000 0.278 66 L C 0.344 177.150 176.870 -0.106 0.000 1.005 66 L CA 0.082 55.040 54.840 0.197 0.000 0.818 66 L CB 1.918 44.026 42.059 0.082 0.000 1.259 66 L HN 1.056 nan 8.230 nan 0.000 0.418 67 S N 3.476 118.823 115.700 -0.588 0.000 2.528 67 S HA 0.194 4.633 4.470 -0.052 0.000 0.277 67 S C 0.576 174.890 174.600 -0.477 0.000 1.297 67 S CA -0.102 57.330 58.200 -1.279 0.000 1.052 67 S CB 0.289 62.563 63.200 -1.543 0.000 0.917 67 S HN 0.567 nan 8.310 nan 0.000 0.492 68 Y N 4.371 124.402 120.300 -0.449 0.000 2.546 68 Y HA 0.135 4.652 4.550 -0.056 0.000 0.287 68 Y C 1.560 177.341 175.900 -0.199 0.000 1.158 68 Y CA -0.270 57.697 58.100 -0.221 0.000 1.307 68 Y CB -0.237 38.146 38.460 -0.128 0.000 1.036 68 Y HN 0.605 nan 8.280 nan 0.000 0.532 69 I N 0.064 120.556 120.570 -0.129 0.000 2.296 69 I HA -0.124 4.015 4.170 -0.052 0.000 0.242 69 I C 1.482 177.542 176.117 -0.094 0.000 1.087 69 I CA 1.560 62.798 61.300 -0.104 0.000 1.393 69 I CB -0.864 37.063 38.000 -0.122 0.000 1.093 69 I HN 0.191 nan 8.210 nan 0.000 0.421 70 D N -0.309 120.006 120.400 -0.143 0.000 2.540 70 D HA 0.087 4.695 4.640 -0.052 0.000 0.229 70 D C 0.880 177.134 176.300 -0.076 0.000 1.250 70 D CA -0.179 53.764 54.000 -0.095 0.000 0.817 70 D CB -0.315 40.422 40.800 -0.105 0.000 1.060 70 D HN 0.247 nan 8.370 nan 0.000 0.508 71 L N 0.050 121.225 121.223 -0.079 0.000 4.040 71 L HA -0.189 4.120 4.340 -0.052 0.000 0.410 71 L C -0.416 176.459 176.870 0.009 0.000 1.187 71 L CA 0.328 55.161 54.840 -0.010 0.000 0.956 71 L CB -2.424 39.663 42.059 0.048 0.000 2.022 71 L HN 0.000 nan 8.230 nan 0.000 0.897 72 S N -0.019 115.667 115.700 -0.022 0.000 2.562 72 S HA 0.694 5.133 4.470 -0.052 0.000 0.275 72 S C 0.555 175.357 174.600 0.337 0.000 1.281 72 S CA -0.021 58.251 58.200 0.120 0.000 1.045 72 S CB 1.743 64.951 63.200 0.013 0.000 0.962 72 S HN 0.406 nan 8.310 nan 0.000 0.503 73 A N 3.623 126.702 122.820 0.431 0.000 2.288 73 A HA 0.558 4.847 4.320 -0.052 0.000 0.320 73 A C -0.936 176.937 177.584 0.482 0.000 1.217 73 A CA -0.653 51.638 52.037 0.423 0.000 0.840 73 A CB 0.623 19.768 19.000 0.241 0.000 1.179 73 A HN 0.890 nan 8.150 nan 0.000 0.504 74 W N 3.590 124.968 121.300 0.130 0.000 2.529 74 W HA 0.487 5.118 4.660 -0.048 0.000 0.321 74 W C -1.209 175.076 176.519 -0.391 0.000 1.047 74 W CA -0.797 56.377 57.345 -0.285 0.000 1.216 74 W CB 1.714 30.796 29.460 -0.629 0.000 1.357 74 W HN 0.725 nan 8.180 nan 0.000 0.489 75 C N 7.071 125.824 119.300 -0.911 0.000 2.255 75 C HA 0.265 4.694 4.460 -0.052 0.000 0.326 75 C C 1.123 175.481 174.990 -1.053 0.000 1.258 75 C CA -0.421 58.148 59.018 -0.747 0.000 1.676 75 C CB -0.843 26.623 27.740 -0.457 0.000 2.314 75 C HN 0.767 nan 8.230 nan 0.000 0.509 76 Y N 3.308 123.180 120.300 -0.713 0.000 2.224 76 Y HA -0.097 4.426 4.550 -0.045 0.000 0.289 76 Y C 1.718 177.239 175.900 -0.632 0.000 1.146 76 Y CA 2.197 59.870 58.100 -0.712 0.000 1.182 76 Y CB -0.519 37.132 38.460 -1.349 0.000 0.983 76 Y HN 0.812 nan 8.280 nan 0.000 0.524 77 Y N -2.653 117.463 120.300 -0.306 0.000 2.243 77 Y HA -0.134 4.387 4.550 -0.049 0.000 0.293 77 Y C 2.513 178.289 175.900 -0.207 0.000 1.124 77 Y CA 0.609 58.555 58.100 -0.258 0.000 1.159 77 Y CB -1.114 37.064 38.460 -0.470 0.000 1.008 77 Y HN 0.039 nan 8.280 nan 0.000 0.527 78 C N -0.446 118.776 119.300 -0.129 0.000 2.481 78 C HA -0.070 4.359 4.460 -0.052 0.000 0.275 78 C C 0.883 175.682 174.990 -0.318 0.000 1.419 78 C CA 0.278 59.202 59.018 -0.156 0.000 1.773 78 C CB -1.471 26.171 27.740 -0.164 0.000 1.862 78 C HN 0.559 nan 8.230 nan 0.000 0.530 79 Q N -0.835 118.649 119.800 -0.527 0.000 2.452 79 Q HA -0.194 4.114 4.340 -0.052 0.000 0.318 79 Q C -0.211 175.196 176.000 -0.988 0.000 1.386 79 Q CA 0.458 55.898 55.803 -0.604 0.000 0.872 79 Q CB -1.548 27.125 28.738 -0.108 0.000 1.151 79 Q HN 0.821 nan 8.270 nan 0.000 0.417 80 A N -0.235 121.582 122.820 -1.670 0.000 2.612 80 A HA 0.675 4.964 4.320 -0.052 0.000 0.293 80 A C -1.444 175.529 177.584 -1.019 0.000 1.075 80 A CA -0.789 50.616 52.037 -1.053 0.000 0.680 80 A CB 0.878 19.639 19.000 -0.399 0.000 1.279 80 A HN 0.199 nan 8.150 nan 0.000 0.411 81 Y N 0.226 120.440 120.300 -0.143 0.000 2.359 81 Y HA 0.434 4.962 4.550 -0.037 0.000 0.330 81 Y C 0.490 176.399 175.900 0.015 0.000 1.143 81 Y CA 0.298 58.450 58.100 0.087 0.000 1.318 81 Y CB 1.081 39.701 38.460 0.267 0.000 1.234 81 Y HN 0.374 nan 8.280 nan 0.000 0.522 82 V N 4.312 124.331 119.914 0.176 0.000 2.540 82 V HA 0.324 4.413 4.120 -0.052 0.000 0.302 82 V C -0.506 175.689 176.094 0.168 0.000 1.035 82 V CA -0.914 61.423 62.300 0.061 0.000 0.873 82 V CB 1.429 33.211 31.823 -0.069 0.000 0.992 82 V HN 0.823 nan 8.190 nan 0.000 0.428 83 H N 3.137 122.295 119.070 0.146 0.000 2.589 83 H HA 0.812 5.337 4.556 -0.052 0.000 0.351 83 H C -1.405 174.052 175.328 0.216 0.000 1.074 83 H CA -0.726 55.414 56.048 0.152 0.000 1.203 83 H CB 2.321 32.150 29.762 0.112 0.000 1.558 83 H HN 0.860 nan 8.280 nan 0.000 0.522 84 H N 1.726 120.870 119.070 0.124 0.000 3.094 84 H HA 0.071 4.595 4.556 -0.054 0.000 0.346 84 H C 0.206 175.603 175.328 0.115 0.000 1.238 84 H CA -0.441 55.668 56.048 0.101 0.000 1.209 84 H CB 1.660 31.468 29.762 0.078 0.000 1.911 84 H HN 0.466 nan 8.280 nan 0.000 0.540 85 Q N 2.443 122.120 119.800 -0.205 0.000 2.364 85 Q HA -0.053 4.256 4.340 -0.052 0.000 0.209 85 Q C 1.797 177.878 176.000 0.136 0.000 0.977 85 Q CA 1.138 56.919 55.803 -0.036 0.000 0.885 85 Q CB -0.221 28.453 28.738 -0.106 0.000 0.941 85 Q HN 0.653 nan 8.270 nan 0.000 0.464 86 A N 0.311 123.369 122.820 0.396 0.000 2.070 86 A HA -0.096 4.193 4.320 -0.052 0.000 0.220 86 A C 1.879 179.585 177.584 0.203 0.000 1.159 86 A CA 0.841 53.067 52.037 0.315 0.000 0.656 86 A CB -0.326 18.871 19.000 0.328 0.000 0.800 86 A HN 0.343 nan 8.150 nan 0.000 0.453 87 L N -0.409 120.934 121.223 0.201 0.000 2.607 87 L HA 0.126 4.435 4.340 -0.052 0.000 0.228 87 L C 2.086 179.036 176.870 0.134 0.000 1.123 87 L CA -0.281 54.655 54.840 0.161 0.000 0.890 87 L CB -0.111 42.047 42.059 0.165 0.000 1.103 87 L HN 0.355 nan 8.230 nan 0.000 0.468 88 L N 0.644 121.937 121.223 0.116 0.000 2.012 88 L HA -0.238 4.071 4.340 -0.052 0.000 0.210 88 L C 1.881 178.800 176.870 0.082 0.000 1.073 88 L CA 2.157 57.047 54.840 0.084 0.000 0.748 88 L CB -0.429 41.667 42.059 0.062 0.000 0.891 88 L HN 0.316 nan 8.230 nan 0.000 0.431 89 D N -0.606 119.847 120.400 0.088 0.000 2.097 89 D HA -0.169 4.440 4.640 -0.052 0.000 0.195 89 D C 2.228 178.586 176.300 0.097 0.000 0.989 89 D CA 1.411 55.460 54.000 0.081 0.000 0.827 89 D CB -0.399 40.446 40.800 0.074 0.000 0.966 89 D HN 0.268 nan 8.370 nan 0.000 0.456 90 V N 0.878 120.868 119.914 0.127 0.000 2.343 90 V HA -0.251 3.838 4.120 -0.052 0.000 0.247 90 V C 1.989 178.178 176.094 0.158 0.000 1.051 90 V CA 1.821 64.219 62.300 0.163 0.000 1.036 90 V CB -0.149 31.809 31.823 0.225 0.000 0.654 90 V HN 0.131 nan 8.190 nan 0.000 0.451 91 K N -0.110 120.373 120.400 0.138 0.000 2.097 91 K HA -0.135 4.154 4.320 -0.052 0.000 0.205 91 K C 1.988 178.663 176.600 0.125 0.000 1.050 91 K CA 1.610 57.974 56.287 0.128 0.000 0.938 91 K CB -0.312 32.249 32.500 0.101 0.000 0.718 91 K HN 0.440 nan 8.250 nan 0.000 0.442 92 N N 1.077 119.837 118.700 0.101 0.000 2.120 92 N HA -0.112 4.597 4.740 -0.052 0.000 0.188 92 N C 1.719 177.303 175.510 0.122 0.000 1.024 92 N CA 0.985 54.097 53.050 0.104 0.000 0.852 92 N CB -0.138 38.389 38.487 0.067 0.000 1.003 92 N HN 0.076 nan 8.380 nan 0.000 0.424 93 I N 1.301 121.929 120.570 0.097 0.000 2.226 93 I HA -0.163 3.976 4.170 -0.052 0.000 0.245 93 I C 2.281 178.437 176.117 0.065 0.000 1.100 93 I CA 0.696 62.039 61.300 0.071 0.000 1.374 93 I CB -1.525 36.511 38.000 0.060 0.000 1.057 93 I HN 0.009 nan 8.210 nan 0.000 0.413 94 A N 0.210 123.093 122.820 0.105 0.000 1.877 94 A HA -0.292 3.997 4.320 -0.052 0.000 0.216 94 A C 2.321 179.924 177.584 0.031 0.000 1.186 94 A CA 2.143 54.227 52.037 0.079 0.000 0.620 94 A CB -1.161 17.953 19.000 0.189 0.000 0.822 94 A HN 0.554 nan 8.150 nan 0.000 0.443 95 H N -0.741 118.333 119.070 0.006 0.000 2.352 95 H HA -0.190 4.333 4.556 -0.055 0.000 0.299 95 H C 2.176 177.489 175.328 -0.025 0.000 1.097 95 H CA 2.295 58.337 56.048 -0.011 0.000 1.311 95 H CB -0.155 29.608 29.762 0.001 0.000 1.377 95 H HN 0.497 nan 8.280 nan 0.000 0.504 96 Q N 0.218 119.999 119.800 -0.031 0.000 2.119 96 Q HA -0.146 4.162 4.340 -0.052 0.000 0.201 96 Q C 2.286 178.210 176.000 -0.128 0.000 0.972 96 Q CA 1.784 57.540 55.803 -0.078 0.000 0.847 96 Q CB -0.319 28.427 28.738 0.014 0.000 0.903 96 Q HN 0.586 nan 8.270 nan 0.000 0.433 97 N N -0.207 118.427 118.700 -0.110 0.000 2.188 97 N HA -0.185 4.524 4.740 -0.052 0.000 0.184 97 N C 1.607 177.017 175.510 -0.167 0.000 1.018 97 N CA 1.133 54.108 53.050 -0.126 0.000 0.858 97 N CB 0.016 38.426 38.487 -0.128 0.000 0.989 97 N HN 0.199 nan 8.380 nan 0.000 0.426 98 K N -0.767 119.510 120.400 -0.206 0.000 2.103 98 K HA -0.021 4.268 4.320 -0.052 0.000 0.204 98 K C 0.278 176.751 176.600 -0.211 0.000 1.052 98 K CA 0.733 56.894 56.287 -0.209 0.000 0.945 98 K CB 0.177 32.559 32.500 -0.196 0.000 0.722 98 K HN -0.086 nan 8.250 nan 0.000 0.443 99 F N 0.000 119.775 119.950 -0.292 0.000 2.286 99 F HA 0.000 4.496 4.527 -0.052 0.000 0.279 99 F CA 0.000 57.849 58.000 -0.253 0.000 1.383 99 F CB 0.000 38.774 39.000 -0.376 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574