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 1ql4_1_B DATA FIRST_RESID 2 DATA SEQUENCE ADPAAGEKVF GKCKACHKLD GNDGVGPHLN GVVGRTVAGV DGFNYSDPMK DATA SEQUENCE AHGGDWTPEA LQEFLTNPKA VVKGTKMAFA GLPKIEDRAN LIAYLEGQQ 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.581 177.584 -0.005 0.000 1.274 2 A CA 0.000 52.035 52.037 -0.003 0.000 0.836 2 A CB 0.000 18.999 19.000 -0.001 0.000 0.831 3 D N 1.041 121.436 120.400 -0.008 0.000 3.361 3 D HA 0.274 4.914 4.640 0.000 0.000 0.246 3 D C -2.854 173.435 176.300 -0.018 0.000 1.395 3 D CA -0.257 53.737 54.000 -0.011 0.000 0.839 3 D CB 0.777 41.572 40.800 -0.007 0.000 1.469 3 D HN 0.335 nan 8.370 nan 0.000 0.636 4 P HA 0.564 nan 4.420 nan 0.000 0.280 4 P C -0.156 177.108 177.300 -0.060 0.000 1.244 4 P CA -0.486 62.585 63.100 -0.049 0.000 0.784 4 P CB 1.399 33.066 31.700 -0.056 0.000 0.913 5 A N 2.606 125.380 122.820 -0.077 0.000 2.346 5 A HA 0.451 4.771 4.320 0.000 0.000 0.252 5 A C 1.657 179.184 177.584 -0.095 0.000 1.089 5 A CA 0.173 52.169 52.037 -0.067 0.000 0.797 5 A CB -0.138 18.836 19.000 -0.043 0.000 1.047 5 A HN 0.669 nan 8.150 nan 0.000 0.494 6 A N 1.107 123.892 122.820 -0.058 0.000 1.869 6 A HA -0.081 4.239 4.320 0.000 0.000 0.218 6 A C 2.310 179.849 177.584 -0.076 0.000 1.203 6 A CA 2.787 54.794 52.037 -0.049 0.000 0.638 6 A CB -1.582 17.407 19.000 -0.019 0.000 0.831 6 A HN 1.604 nan 8.150 nan 0.000 0.450 7 G N -1.107 107.646 108.800 -0.078 0.000 2.442 7 G HA2 -0.260 3.700 3.960 0.000 0.000 0.219 7 G HA3 -0.260 3.700 3.960 0.000 0.000 0.219 7 G C 1.474 176.172 174.900 -0.337 0.000 1.141 7 G CA 1.176 46.228 45.100 -0.080 0.000 0.763 7 G HN 0.703 nan 8.290 nan 0.000 0.554 8 E N 0.221 120.029 120.200 -0.653 0.000 2.110 8 E HA -0.101 4.250 4.350 0.000 0.000 0.193 8 E C 2.383 178.797 176.600 -0.310 0.000 0.988 8 E CA 0.898 56.745 56.400 -0.921 0.000 0.804 8 E CB -0.046 29.229 29.700 -0.709 0.000 0.745 8 E HN 0.398 nan 8.360 nan 0.000 0.458 9 K N -0.163 120.129 120.400 -0.179 0.000 2.057 9 K HA -0.081 4.239 4.320 0.000 0.000 0.206 9 K C 2.081 178.662 176.600 -0.032 0.000 1.050 9 K CA 1.154 57.396 56.287 -0.074 0.000 0.935 9 K CB 0.096 32.563 32.500 -0.055 0.000 0.715 9 K HN 0.035 nan 8.250 nan 0.000 0.439 10 V N 1.029 120.927 119.914 -0.025 0.000 2.490 10 V HA -0.226 3.894 4.120 0.000 0.000 0.250 10 V C 1.848 177.956 176.094 0.024 0.000 1.061 10 V CA 1.485 63.792 62.300 0.011 0.000 1.064 10 V CB -0.527 31.315 31.823 0.032 0.000 0.670 10 V HN 0.239 nan 8.190 nan 0.000 0.461 11 F N 2.001 121.903 119.950 -0.080 0.000 2.408 11 F HA -0.045 4.482 4.527 0.000 0.000 0.300 11 F C 2.095 177.875 175.800 -0.033 0.000 1.090 11 F CA 1.092 59.071 58.000 -0.034 0.000 1.427 11 F CB -0.384 38.641 39.000 0.041 0.000 1.070 11 F HN 0.187 nan 8.300 nan 0.000 0.549 12 G N 0.006 108.775 108.800 -0.052 0.000 2.479 12 G HA2 -0.269 3.691 3.960 0.000 0.000 0.220 12 G HA3 -0.269 3.691 3.960 0.000 0.000 0.220 12 G C 1.628 176.436 174.900 -0.152 0.000 1.115 12 G CA 0.542 45.594 45.100 -0.080 0.000 0.757 12 G HN 0.345 nan 8.290 nan 0.000 0.560 13 K N -0.642 119.656 120.400 -0.169 0.000 2.459 13 K HA 0.110 4.430 4.320 0.000 0.000 0.193 13 K C 1.548 177.929 176.600 -0.366 0.000 1.030 13 K CA 0.332 56.541 56.287 -0.131 0.000 1.026 13 K CB 0.117 32.634 32.500 0.028 0.000 0.809 13 K HN 0.393 nan 8.250 nan 0.000 0.504 14 C N 0.265 119.211 119.300 -0.591 0.000 3.123 14 C HA 0.072 4.532 4.460 0.000 0.000 0.399 14 C C 2.055 176.707 174.990 -0.563 0.000 1.320 14 C CA -0.485 58.123 59.018 -0.684 0.000 1.949 14 C CB -0.067 27.073 27.740 -1.000 0.000 2.692 14 C HN 0.466 nan 8.230 nan 0.000 0.623 15 K N 2.787 122.793 120.400 -0.656 0.000 2.281 15 K HA -0.070 4.250 4.320 0.000 0.000 0.203 15 K C 1.862 178.405 176.600 -0.095 0.000 1.046 15 K CA 1.779 57.911 56.287 -0.257 0.000 0.938 15 K CB -0.348 32.122 32.500 -0.049 0.000 0.737 15 K HN 0.364 nan 8.250 nan 0.000 0.458 16 A N 0.828 123.578 122.820 -0.118 0.000 2.019 16 A HA -0.100 4.220 4.320 0.000 0.000 0.219 16 A C 1.865 179.402 177.584 -0.078 0.000 1.164 16 A CA 1.387 53.383 52.037 -0.068 0.000 0.644 16 A CB -0.427 18.540 19.000 -0.055 0.000 0.805 16 A HN 0.605 nan 8.150 nan 0.000 0.449 17 C N -1.840 117.379 119.300 -0.137 0.000 3.724 17 C HA 0.382 4.842 4.460 0.000 0.000 0.327 17 C C 0.245 175.030 174.990 -0.343 0.000 1.490 17 C CA -0.669 58.207 59.018 -0.236 0.000 1.825 17 C CB -0.785 26.749 27.740 -0.343 0.000 2.613 17 C HN 0.547 nan 8.230 nan 0.000 0.692 18 H N 0.915 119.949 119.070 -0.060 0.000 2.679 18 H HA 0.437 4.993 4.556 0.000 0.000 0.360 18 H C -0.833 174.594 175.328 0.164 0.000 1.105 18 H CA -0.104 55.955 56.048 0.018 0.000 1.196 18 H CB 1.592 31.348 29.762 -0.010 0.000 1.636 18 H HN 0.244 nan 8.280 nan 0.000 0.531 19 K N 1.824 122.406 120.400 0.303 0.000 2.238 19 K HA 0.462 4.782 4.320 0.000 0.000 0.239 19 K C 0.489 177.212 176.600 0.205 0.000 0.987 19 K CA -0.749 55.689 56.287 0.251 0.000 0.857 19 K CB 1.908 34.500 32.500 0.154 0.000 1.154 19 K HN 0.346 nan 8.250 nan 0.000 0.439 20 L N 1.491 122.769 121.223 0.092 0.000 3.014 20 L HA 0.114 4.454 4.340 0.000 0.000 0.263 20 L C 0.104 176.962 176.870 -0.021 0.000 1.207 20 L CA 0.018 54.838 54.840 -0.033 0.000 1.017 20 L CB 0.156 42.089 42.059 -0.210 0.000 1.360 20 L HN 0.657 nan 8.230 nan 0.000 0.560 21 D N -1.219 119.190 120.400 0.015 0.000 2.501 21 D HA 0.185 4.825 4.640 0.000 0.000 0.226 21 D C 1.320 177.588 176.300 -0.052 0.000 1.198 21 D CA 0.281 54.272 54.000 -0.015 0.000 0.830 21 D CB 0.650 41.450 40.800 -0.000 0.000 1.014 21 D HN 0.131 nan 8.370 nan 0.000 0.496 22 G N 0.290 109.039 108.800 -0.085 0.000 2.205 22 G HA2 -0.314 3.646 3.960 0.000 0.000 0.261 22 G HA3 -0.314 3.646 3.960 0.000 0.000 0.261 22 G C -0.016 174.729 174.900 -0.259 0.000 0.980 22 G CA -0.018 44.881 45.100 -0.335 0.000 0.632 22 G HN 0.511 nan 8.290 nan 0.000 0.533 23 N N 1.540 120.221 118.700 -0.032 0.000 2.518 23 N HA 0.479 5.219 4.740 0.000 0.000 0.283 23 N C -0.977 174.611 175.510 0.130 0.000 1.119 23 N CA -0.494 52.577 53.050 0.035 0.000 0.983 23 N CB 0.827 39.335 38.487 0.036 0.000 1.139 23 N HN 0.163 nan 8.380 nan 0.000 0.465 24 D N 0.253 120.741 120.400 0.147 0.000 2.217 24 D HA 0.453 5.093 4.640 0.000 0.000 0.248 24 D C 0.473 176.860 176.300 0.145 0.000 1.008 24 D CA -0.316 53.795 54.000 0.184 0.000 0.914 24 D CB 2.044 43.012 40.800 0.281 0.000 1.182 24 D HN 0.610 nan 8.370 nan 0.000 0.451 25 G N -0.586 108.298 108.800 0.139 0.000 3.354 25 G HA2 0.200 4.161 3.960 0.000 0.000 0.174 25 G HA3 0.200 4.161 3.960 0.000 0.000 0.174 25 G C 0.878 175.857 174.900 0.132 0.000 1.140 25 G CA -0.185 44.973 45.100 0.096 0.000 0.897 25 G HN 0.308 nan 8.290 nan 0.000 0.685 26 V N 1.276 121.213 119.914 0.039 0.000 2.332 26 V HA 0.146 4.266 4.120 0.000 0.000 0.248 26 V C 1.676 177.834 176.094 0.107 0.000 1.055 26 V CA 2.025 64.348 62.300 0.038 0.000 1.038 26 V CB -0.709 31.093 31.823 -0.036 0.000 0.651 26 V HN 0.730 nan 8.190 nan 0.000 0.450 27 G N -0.353 108.358 108.800 -0.148 0.000 2.473 27 G HA2 0.619 4.579 3.960 0.000 0.000 0.321 27 G HA3 0.619 4.579 3.960 0.000 0.000 0.321 27 G C -2.974 171.682 174.900 -0.406 0.000 1.200 27 G CA -1.297 43.548 45.100 -0.425 0.000 0.963 27 G HN 0.110 nan 8.290 nan 0.000 0.483 28 P HA 0.095 nan 4.420 nan 0.000 0.274 28 P C -0.079 177.171 177.300 -0.083 0.000 1.246 28 P CA -0.290 62.486 63.100 -0.541 0.000 0.795 28 P CB 0.552 31.744 31.700 -0.846 0.000 1.006 29 H N 1.306 120.372 119.070 -0.008 0.000 3.064 29 H HA 0.035 4.592 4.556 0.000 0.000 0.329 29 H C 0.331 175.659 175.328 0.000 0.000 1.020 29 H CA 0.106 56.177 56.048 0.038 0.000 1.402 29 H CB 0.278 30.050 29.762 0.017 0.000 1.379 29 H HN 0.359 nan 8.280 nan 0.000 0.594 30 L N 1.954 123.176 121.223 -0.001 0.000 2.616 30 L HA -0.007 4.333 4.340 0.000 0.000 0.229 30 L C 0.823 177.632 176.870 -0.101 0.000 1.110 30 L CA -0.234 54.524 54.840 -0.136 0.000 0.884 30 L CB -0.180 41.795 42.059 -0.139 0.000 1.115 30 L HN 0.656 nan 8.230 nan 0.000 0.481 31 N N 1.121 119.820 118.700 -0.002 0.000 2.492 31 N HA -0.004 4.736 4.740 0.000 0.000 0.262 31 N C 0.984 176.513 175.510 0.031 0.000 1.202 31 N CA 0.977 54.004 53.050 -0.039 0.000 0.926 31 N CB 1.175 39.650 38.487 -0.019 0.000 1.078 31 N HN 0.171 nan 8.380 nan 0.000 0.454 32 G N 0.265 109.044 108.800 -0.034 0.000 2.162 32 G HA2 -0.329 3.631 3.960 0.000 0.000 0.260 32 G HA3 -0.329 3.631 3.960 0.000 0.000 0.260 32 G C 0.606 175.500 174.900 -0.011 0.000 0.976 32 G CA 0.292 45.392 45.100 -0.001 0.000 0.655 32 G HN 0.619 nan 8.290 nan 0.000 0.533 33 V N 0.251 120.128 119.914 -0.062 0.000 2.427 33 V HA 0.055 4.175 4.120 0.000 0.000 0.248 33 V C 1.839 177.945 176.094 0.019 0.000 1.051 33 V CA 1.760 64.023 62.300 -0.063 0.000 1.048 33 V CB -0.009 31.694 31.823 -0.200 0.000 0.666 33 V HN 0.477 nan 8.190 nan 0.000 0.456 34 V N 2.032 121.942 119.914 -0.006 0.000 2.485 34 V HA 0.472 4.592 4.120 0.000 0.000 0.287 34 V C 1.518 177.646 176.094 0.055 0.000 1.022 34 V CA 0.963 63.287 62.300 0.039 0.000 1.067 34 V CB -0.433 31.394 31.823 0.006 0.000 0.967 34 V HN 0.754 nan 8.190 nan 0.000 0.479 35 G N 4.056 112.911 108.800 0.092 0.000 2.176 35 G HA2 -0.276 3.684 3.960 0.000 0.000 0.253 35 G HA3 -0.276 3.684 3.960 0.000 0.000 0.253 35 G C 0.445 175.375 174.900 0.049 0.000 0.979 35 G CA 0.333 45.468 45.100 0.058 0.000 0.641 35 G HN 0.708 nan 8.290 nan 0.000 0.530 36 R N 1.030 121.582 120.500 0.086 0.000 2.539 36 R HA 0.481 4.821 4.340 0.000 0.000 0.275 36 R C 0.338 176.644 176.300 0.008 0.000 1.077 36 R CA 0.203 56.343 56.100 0.066 0.000 1.097 36 R CB 0.246 30.605 30.300 0.098 0.000 1.018 36 R HN 0.124 nan 8.270 nan 0.000 0.483 37 T N 3.130 117.661 114.554 -0.039 0.000 2.902 37 T HA 0.031 4.381 4.350 0.000 0.000 0.301 37 T C -0.008 174.563 174.700 -0.214 0.000 1.012 37 T CA -0.344 61.679 62.100 -0.128 0.000 1.151 37 T CB 0.561 69.375 68.868 -0.090 0.000 0.946 37 T HN 0.266 nan 8.240 nan 0.000 0.542 38 V N 3.396 123.036 119.914 -0.457 0.000 2.599 38 V HA 0.305 4.425 4.120 0.000 0.000 0.300 38 V C 1.152 176.972 176.094 -0.457 0.000 1.034 38 V CA 0.498 62.398 62.300 -0.666 0.000 1.115 38 V CB -0.271 30.898 31.823 -1.090 0.000 0.934 38 V HN 1.264 nan 8.190 nan 0.000 0.485 39 A N 4.041 126.536 122.820 -0.542 0.000 2.869 39 A HA -0.136 4.184 4.320 0.000 0.000 0.280 39 A C 1.475 178.724 177.584 -0.559 0.000 1.458 39 A CA 0.853 52.164 52.037 -1.209 0.000 0.776 39 A CB -1.715 16.695 19.000 -0.984 0.000 1.028 39 A HN 1.591 nan 8.150 nan 0.000 0.547 40 G N -1.343 107.354 108.800 -0.170 0.000 3.159 40 G HA2 0.435 4.395 3.960 0.000 0.000 0.232 40 G HA3 0.435 4.395 3.960 0.000 0.000 0.232 40 G C 0.373 175.372 174.900 0.165 0.000 1.116 40 G CA 0.609 45.716 45.100 0.011 0.000 0.767 40 G HN 0.929 nan 8.290 nan 0.000 0.547 41 V N 2.102 122.209 119.914 0.322 0.000 2.521 41 V HA 0.070 4.191 4.120 0.000 0.000 0.286 41 V C 0.373 176.664 176.094 0.327 0.000 1.034 41 V CA -1.016 61.474 62.300 0.315 0.000 1.045 41 V CB 1.306 33.283 31.823 0.258 0.000 0.974 41 V HN 0.348 nan 8.190 nan 0.000 0.480 42 D N 4.133 124.673 120.400 0.232 0.000 2.493 42 D HA 0.085 4.725 4.640 0.000 0.000 0.240 42 D C 1.262 177.668 176.300 0.177 0.000 1.142 42 D CA 1.254 55.361 54.000 0.177 0.000 0.872 42 D CB 1.028 41.902 40.800 0.123 0.000 1.173 42 D HN 0.923 nan 8.370 nan 0.000 0.467 43 G N 3.868 112.753 108.800 0.143 0.000 2.328 43 G HA2 -0.336 3.624 3.960 0.000 0.000 0.256 43 G HA3 -0.336 3.624 3.960 0.000 0.000 0.256 43 G C 0.393 175.336 174.900 0.071 0.000 1.014 43 G CA 0.334 45.491 45.100 0.094 0.000 0.620 43 G HN 0.585 nan 8.290 nan 0.000 0.530 44 F N 2.226 122.165 119.950 -0.019 0.000 2.495 44 F HA 0.547 5.074 4.527 -0.000 0.000 0.365 44 F C 0.589 176.250 175.800 -0.232 0.000 1.090 44 F CA -0.640 57.245 58.000 -0.191 0.000 1.235 44 F CB 0.629 39.392 39.000 -0.394 0.000 1.119 44 F HN 0.082 nan 8.300 nan 0.000 0.562 45 N N 5.815 123.948 118.700 -0.944 0.000 2.555 45 N HA 0.098 4.838 4.740 0.000 0.000 0.244 45 N C -1.338 173.873 175.510 -0.498 0.000 1.114 45 N CA -0.030 52.697 53.050 -0.538 0.000 0.963 45 N CB -0.251 37.984 38.487 -0.421 0.000 1.276 45 N HN 0.423 nan 8.380 nan 0.000 0.510 46 Y N 0.442 120.764 120.300 0.036 0.000 2.298 46 Y HA 0.185 4.735 4.550 -0.000 0.000 0.329 46 Y C 1.487 177.445 175.900 0.096 0.000 1.293 46 Y CA -0.533 57.688 58.100 0.202 0.000 1.388 46 Y CB 0.642 39.244 38.460 0.237 0.000 1.309 46 Y HN 0.408 nan 8.280 nan 0.000 0.544 47 S N -0.114 115.772 115.700 0.310 0.000 2.603 47 S HA 0.060 4.530 4.470 0.000 0.000 0.268 47 S C 0.460 175.160 174.600 0.166 0.000 1.317 47 S CA -0.677 57.635 58.200 0.187 0.000 1.012 47 S CB 0.855 64.164 63.200 0.181 0.000 0.926 47 S HN 0.658 nan 8.310 nan 0.000 0.539 48 D N 1.955 122.421 120.400 0.110 0.000 2.117 48 D HA -0.002 4.639 4.640 0.000 0.000 0.197 48 D C -0.696 175.652 176.300 0.080 0.000 0.987 48 D CA 1.252 55.302 54.000 0.084 0.000 0.829 48 D CB -1.834 39.001 40.800 0.059 0.000 0.961 48 D HN 0.470 nan 8.370 nan 0.000 0.460 49 P HA -0.117 nan 4.420 nan 0.000 0.215 49 P C 1.601 178.962 177.300 0.102 0.000 1.153 49 P CA 1.019 64.176 63.100 0.095 0.000 0.853 49 P CB 0.012 31.782 31.700 0.117 0.000 0.788 50 M N -0.282 119.393 119.600 0.125 0.000 2.159 50 M HA -0.123 4.357 4.480 0.000 0.000 0.263 50 M C 1.613 177.896 176.300 -0.028 0.000 1.063 50 M CA 1.848 57.198 55.300 0.083 0.000 1.110 50 M CB -0.818 31.893 32.600 0.184 0.000 1.374 50 M HN -0.264 nan 8.290 nan 0.000 0.411 51 K N -0.687 119.712 120.400 -0.002 0.000 2.280 51 K HA -0.019 4.301 4.320 0.000 0.000 0.202 51 K C 1.661 178.232 176.600 -0.049 0.000 1.047 51 K CA 1.140 57.392 56.287 -0.059 0.000 0.942 51 K CB -0.206 32.300 32.500 0.010 0.000 0.739 51 K HN 0.451 nan 8.250 nan 0.000 0.457 52 A N 0.452 123.267 122.820 -0.009 0.000 2.147 52 A HA -0.076 4.244 4.320 0.000 0.000 0.211 52 A C 1.781 179.355 177.584 -0.017 0.000 1.160 52 A CA 0.314 52.343 52.037 -0.013 0.000 0.781 52 A CB -0.448 18.553 19.000 0.002 0.000 0.842 52 A HN 0.290 nan 8.150 nan 0.000 0.475 53 H N 1.037 120.029 119.070 -0.130 0.000 2.319 53 H HA -0.015 4.541 4.556 0.000 0.000 0.297 53 H C 1.216 176.408 175.328 -0.226 0.000 1.097 53 H CA 1.973 57.913 56.048 -0.179 0.000 1.285 53 H CB -0.552 29.055 29.762 -0.260 0.000 1.368 53 H HN 0.706 nan 8.280 nan 0.000 0.495 54 G N -1.001 107.789 108.800 -0.017 0.000 2.860 54 G HA2 0.145 4.105 3.960 0.000 0.000 0.553 54 G HA3 0.145 4.105 3.960 0.000 0.000 0.553 54 G C 0.482 175.322 174.900 -0.100 0.000 1.439 54 G CA 0.761 45.806 45.100 -0.093 0.000 0.879 54 G HN 1.320 nan 8.290 nan 0.000 0.545 55 G N -0.448 108.263 108.800 -0.148 0.000 2.693 55 G HA2 0.271 4.231 3.960 0.000 0.000 0.226 55 G HA3 0.271 4.231 3.960 0.000 0.000 0.226 55 G C -0.440 174.307 174.900 -0.255 0.000 1.354 55 G CA 0.729 45.731 45.100 -0.164 0.000 0.873 55 G HN 1.562 nan 8.290 nan 0.000 0.562 56 D N -0.876 119.388 120.400 -0.226 0.000 2.374 56 D HA 0.419 5.059 4.640 0.000 0.000 0.239 56 D C -0.342 175.816 176.300 -0.238 0.000 0.991 56 D CA -0.422 53.441 54.000 -0.227 0.000 0.960 56 D CB 0.923 41.673 40.800 -0.082 0.000 1.284 56 D HN 0.482 nan 8.370 nan 0.000 0.512 57 W N 1.878 123.131 121.300 -0.077 0.000 1.606 57 W HA 0.130 4.790 4.660 -0.000 0.000 0.455 57 W C 0.889 177.387 176.519 -0.034 0.000 0.711 57 W CA -0.513 56.785 57.345 -0.079 0.000 1.876 57 W CB -0.214 29.175 29.460 -0.119 0.000 1.776 57 W HN 0.162 nan 8.180 nan 0.000 0.229 58 T N -1.497 113.177 114.554 0.201 0.000 2.813 58 T HA 0.106 4.456 4.350 0.000 0.000 0.297 58 T C -1.575 173.225 174.700 0.166 0.000 1.036 58 T CA -1.319 60.863 62.100 0.137 0.000 1.044 58 T CB 1.351 70.271 68.868 0.087 0.000 0.993 58 T HN -0.039 nan 8.240 nan 0.000 0.535 59 P HA -0.083 nan 4.420 nan 0.000 0.216 59 P C 1.294 178.668 177.300 0.123 0.000 1.150 59 P CA 1.034 64.195 63.100 0.102 0.000 0.843 59 P CB 0.048 31.789 31.700 0.068 0.000 0.787 60 E N -0.343 119.926 120.200 0.115 0.000 2.051 60 E HA -0.147 4.203 4.350 0.000 0.000 0.192 60 E C 2.155 178.860 176.600 0.175 0.000 0.991 60 E CA 1.622 58.092 56.400 0.117 0.000 0.799 60 E CB -1.308 28.444 29.700 0.086 0.000 0.748 60 E HN 0.134 nan 8.360 nan 0.000 0.449 61 A N 0.541 123.496 122.820 0.224 0.000 1.902 61 A HA -0.152 4.168 4.320 0.000 0.000 0.217 61 A C 2.228 180.117 177.584 0.508 0.000 1.181 61 A CA 1.218 53.465 52.037 0.350 0.000 0.623 61 A CB -0.712 18.483 19.000 0.326 0.000 0.818 61 A HN 0.203 nan 8.150 nan 0.000 0.443 62 L N -0.893 120.577 121.223 0.412 0.000 2.046 62 L HA -0.216 4.124 4.340 0.000 0.000 0.208 62 L C 2.934 179.928 176.870 0.206 0.000 1.077 62 L CA 1.161 56.156 54.840 0.259 0.000 0.747 62 L CB -0.505 41.617 42.059 0.104 0.000 0.896 62 L HN 0.397 nan 8.230 nan 0.000 0.432 63 Q N -0.102 119.801 119.800 0.172 0.000 2.061 63 Q HA -0.276 4.064 4.340 0.000 0.000 0.204 63 Q C 2.072 178.159 176.000 0.146 0.000 0.984 63 Q CA 1.805 57.683 55.803 0.126 0.000 0.846 63 Q CB -0.193 28.608 28.738 0.104 0.000 0.902 63 Q HN 0.557 nan 8.270 nan 0.000 0.421 64 E N -0.355 119.965 120.200 0.200 0.000 2.031 64 E HA -0.186 4.165 4.350 0.000 0.000 0.193 64 E C 1.904 178.664 176.600 0.267 0.000 0.994 64 E CA 0.850 57.377 56.400 0.211 0.000 0.800 64 E CB -0.188 29.650 29.700 0.231 0.000 0.752 64 E HN 0.213 nan 8.360 nan 0.000 0.447 65 F N 1.499 121.578 119.950 0.215 0.000 2.102 65 F HA -0.145 4.382 4.527 0.001 0.000 0.298 65 F C 1.989 177.860 175.800 0.118 0.000 1.105 65 F CA 1.378 59.504 58.000 0.210 0.000 1.239 65 F CB -0.349 38.817 39.000 0.275 0.000 0.991 65 F HN 0.016 nan 8.300 nan 0.000 0.474 66 L N -0.572 120.617 121.223 -0.057 0.000 2.275 66 L HA -0.191 4.149 4.340 0.000 0.000 0.215 66 L C 2.188 179.021 176.870 -0.061 0.000 1.119 66 L CA 1.373 56.128 54.840 -0.142 0.000 0.790 66 L CB -1.088 40.952 42.059 -0.031 0.000 0.919 66 L HN 0.171 nan 8.230 nan 0.000 0.443 67 T N -0.821 113.723 114.554 -0.017 0.000 2.737 67 T HA -0.120 4.230 4.350 0.000 0.000 0.265 67 T C 1.056 175.728 174.700 -0.046 0.000 1.038 67 T CA 1.195 63.290 62.100 -0.009 0.000 1.144 67 T CB -0.089 68.793 68.868 0.024 0.000 0.866 67 T HN 0.111 nan 8.240 nan 0.000 0.434 68 N N 0.237 118.904 118.700 -0.055 0.000 2.751 68 N HA 0.253 4.993 4.740 0.000 0.000 0.238 68 N C -2.645 172.813 175.510 -0.086 0.000 1.351 68 N CA -1.620 51.391 53.050 -0.064 0.000 0.751 68 N CB 1.574 40.053 38.487 -0.013 0.000 1.342 68 N HN -0.090 nan 8.380 nan 0.000 0.540 69 P HA -0.143 nan 4.420 nan 0.000 0.216 69 P C 0.882 178.225 177.300 0.072 0.000 1.157 69 P CA 1.546 64.408 63.100 -0.397 0.000 0.880 69 P CB 0.446 31.847 31.700 -0.499 0.000 0.791 70 K N -1.170 119.260 120.400 0.049 0.000 2.362 70 K HA 0.037 4.357 4.320 0.000 0.000 0.200 70 K C 1.892 178.554 176.600 0.104 0.000 1.046 70 K CA 1.135 57.481 56.287 0.098 0.000 0.952 70 K CB -0.253 32.280 32.500 0.056 0.000 0.753 70 K HN 0.105 nan 8.250 nan 0.000 0.466 71 A N 0.366 123.241 122.820 0.091 0.000 2.014 71 A HA 0.031 4.351 4.320 0.000 0.000 0.210 71 A C 2.132 179.795 177.584 0.131 0.000 1.188 71 A CA 0.251 52.341 52.037 0.089 0.000 0.731 71 A CB 0.098 19.131 19.000 0.056 0.000 0.858 71 A HN 0.016 nan 8.150 nan 0.000 0.464 72 V N -0.353 119.678 119.914 0.196 0.000 2.407 72 V HA -0.051 4.069 4.120 0.000 0.000 0.245 72 V C 0.790 177.072 176.094 0.313 0.000 1.041 72 V CA 1.364 63.828 62.300 0.273 0.000 1.040 72 V CB 0.028 32.099 31.823 0.413 0.000 0.671 72 V HN 0.215 nan 8.190 nan 0.000 0.455 73 V N 1.590 121.734 119.914 0.384 0.000 2.260 73 V HA 0.248 4.368 4.120 0.000 0.000 0.263 73 V C 0.079 176.318 176.094 0.243 0.000 1.036 73 V CA -0.902 61.598 62.300 0.332 0.000 0.874 73 V CB 0.382 32.453 31.823 0.414 0.000 1.116 73 V HN 0.374 nan 8.190 nan 0.000 0.454 74 K N 2.460 122.960 120.400 0.167 0.000 2.466 74 K HA 0.301 4.622 4.320 0.000 0.000 0.278 74 K C 1.327 177.998 176.600 0.119 0.000 1.048 74 K CA 1.005 57.366 56.287 0.124 0.000 1.088 74 K CB 0.266 32.819 32.500 0.088 0.000 0.884 74 K HN 0.924 nan 8.250 nan 0.000 0.478 75 G N 2.042 110.910 108.800 0.114 0.000 2.175 75 G HA2 -0.280 3.680 3.960 0.000 0.000 0.244 75 G HA3 -0.280 3.680 3.960 0.000 0.000 0.244 75 G C 0.366 175.345 174.900 0.132 0.000 0.982 75 G CA 0.279 45.442 45.100 0.105 0.000 0.641 75 G HN 0.661 nan 8.290 nan 0.000 0.527 76 T N 0.665 115.324 114.554 0.176 0.000 2.903 76 T HA 0.371 4.722 4.350 0.000 0.000 0.314 76 T C 1.783 176.594 174.700 0.186 0.000 1.078 76 T CA 1.031 63.262 62.100 0.219 0.000 1.114 76 T CB 0.433 69.494 68.868 0.322 0.000 0.987 76 T HN 0.556 nan 8.240 nan 0.000 0.548 77 K N 4.098 124.613 120.400 0.193 0.000 2.444 77 K HA 0.099 4.419 4.320 0.000 0.000 0.193 77 K C 0.817 177.514 176.600 0.162 0.000 1.024 77 K CA -0.073 56.305 56.287 0.152 0.000 1.077 77 K CB -0.127 32.449 32.500 0.128 0.000 0.833 77 K HN 0.617 nan 8.250 nan 0.000 0.517 78 M N 2.274 122.002 119.600 0.213 0.000 2.264 78 M HA 0.190 4.670 4.480 0.000 0.000 0.340 78 M C -0.459 175.948 176.300 0.179 0.000 1.420 78 M CA -0.085 55.340 55.300 0.210 0.000 1.254 78 M CB 0.748 33.535 32.600 0.311 0.000 1.575 78 M HN 0.198 nan 8.290 nan 0.000 0.452 79 A N 6.338 129.244 122.820 0.142 0.000 3.056 79 A HA 0.334 4.654 4.320 0.000 0.000 0.274 79 A C -1.028 176.663 177.584 0.178 0.000 1.661 79 A CA -0.257 51.852 52.037 0.121 0.000 1.363 79 A CB -0.774 18.274 19.000 0.079 0.000 1.139 79 A HN 0.841 nan 8.150 nan 0.000 0.598 80 F N 1.219 121.154 119.950 -0.024 0.000 2.579 80 F HA 0.503 5.030 4.527 0.001 0.000 0.325 80 F C 0.908 176.659 175.800 -0.081 0.000 1.162 80 F CA -0.295 57.670 58.000 -0.057 0.000 0.946 80 F CB 1.516 40.473 39.000 -0.073 0.000 1.211 80 F HN 0.373 nan 8.300 nan 0.000 0.447 81 A N 3.978 126.482 122.820 -0.527 0.000 1.883 81 A HA 0.393 4.713 4.320 0.000 0.000 0.217 81 A C 1.179 178.516 177.584 -0.413 0.000 1.186 81 A CA 1.568 53.365 52.037 -0.400 0.000 0.624 81 A CB -1.035 17.748 19.000 -0.362 0.000 0.822 81 A HN 1.647 nan 8.150 nan 0.000 0.444 82 G N -3.158 105.208 108.800 -0.724 0.000 2.361 82 G HA2 0.353 4.313 3.960 0.000 0.000 0.305 82 G HA3 0.353 4.313 3.960 0.000 0.000 0.305 82 G C -1.246 173.525 174.900 -0.215 0.000 1.367 82 G CA -0.638 44.274 45.100 -0.315 0.000 0.951 82 G HN 0.514 nan 8.290 nan 0.000 0.615 83 L N 2.324 123.561 121.223 0.023 0.000 2.301 83 L HA 0.363 4.703 4.340 0.000 0.000 0.278 83 L C -0.990 175.883 176.870 0.005 0.000 1.022 83 L CA -1.974 52.900 54.840 0.056 0.000 0.854 83 L CB 2.246 44.375 42.059 0.117 0.000 1.226 83 L HN 0.504 nan 8.230 nan 0.000 0.429 84 P HA -0.099 nan 4.420 nan 0.000 0.220 84 P C -0.027 177.271 177.300 -0.003 0.000 1.152 84 P CA 0.788 63.877 63.100 -0.020 0.000 0.812 84 P CB 0.373 32.051 31.700 -0.036 0.000 0.792 85 K N 0.454 120.857 120.400 0.004 0.000 2.312 85 K HA 0.192 4.512 4.320 0.000 0.000 0.287 85 K C 1.218 177.829 176.600 0.018 0.000 1.062 85 K CA -0.342 55.951 56.287 0.009 0.000 0.934 85 K CB 1.119 33.624 32.500 0.009 0.000 1.027 85 K HN -0.028 nan 8.250 nan 0.000 0.478 86 I N 2.770 123.350 120.570 0.018 0.000 2.335 86 I HA -0.323 3.847 4.170 0.000 0.000 0.251 86 I C 1.219 177.352 176.117 0.026 0.000 1.129 86 I CA 1.700 63.015 61.300 0.024 0.000 1.402 86 I CB 0.272 38.286 38.000 0.024 0.000 1.069 86 I HN 0.659 nan 8.210 nan 0.000 0.424 87 E N 0.804 121.017 120.200 0.021 0.000 2.110 87 E HA -0.230 4.120 4.350 0.000 0.000 0.193 87 E C 1.751 178.366 176.600 0.025 0.000 0.988 87 E CA 1.538 57.951 56.400 0.021 0.000 0.804 87 E CB -0.191 29.518 29.700 0.015 0.000 0.745 87 E HN 0.511 nan 8.360 nan 0.000 0.458 88 D N 0.059 120.474 120.400 0.026 0.000 2.117 88 D HA -0.089 4.551 4.640 0.000 0.000 0.198 88 D C 1.897 178.222 176.300 0.041 0.000 0.982 88 D CA 0.886 54.904 54.000 0.031 0.000 0.828 88 D CB -0.130 40.689 40.800 0.032 0.000 0.967 88 D HN 0.097 nan 8.370 nan 0.000 0.464 89 R N 0.677 121.202 120.500 0.041 0.000 2.073 89 R HA -0.025 4.316 4.340 0.000 0.000 0.234 89 R C 2.285 178.614 176.300 0.049 0.000 1.134 89 R CA 1.249 57.376 56.100 0.046 0.000 0.952 89 R CB -0.349 29.978 30.300 0.045 0.000 0.850 89 R HN 0.111 nan 8.270 nan 0.000 0.433 90 A N 1.953 124.799 122.820 0.044 0.000 1.858 90 A HA -0.199 4.121 4.320 0.000 0.000 0.216 90 A C 1.806 179.420 177.584 0.051 0.000 1.190 90 A CA 1.635 53.698 52.037 0.044 0.000 0.617 90 A CB -0.516 18.506 19.000 0.037 0.000 0.827 90 A HN 0.261 nan 8.150 nan 0.000 0.443 91 N N -0.191 118.538 118.700 0.048 0.000 2.120 91 N HA -0.134 4.606 4.740 0.000 0.000 0.188 91 N C 1.588 177.153 175.510 0.092 0.000 1.024 91 N CA 1.477 54.560 53.050 0.055 0.000 0.852 91 N CB -0.630 37.878 38.487 0.034 0.000 1.003 91 N HN 0.430 nan 8.380 nan 0.000 0.424 92 L N 1.282 122.562 121.223 0.095 0.000 2.017 92 L HA -0.001 4.339 4.340 0.000 0.000 0.208 92 L C 1.961 178.922 176.870 0.152 0.000 1.073 92 L CA 1.304 56.235 54.840 0.152 0.000 0.745 92 L CB -0.582 41.546 42.059 0.116 0.000 0.894 92 L HN 0.079 nan 8.230 nan 0.000 0.432 93 I N -0.335 120.286 120.570 0.085 0.000 2.226 93 I HA -0.302 3.868 4.170 0.000 0.000 0.245 93 I C 2.592 178.736 176.117 0.045 0.000 1.100 93 I CA 1.204 62.534 61.300 0.050 0.000 1.374 93 I CB -0.633 37.394 38.000 0.045 0.000 1.057 93 I HN 0.390 nan 8.210 nan 0.000 0.413 94 A N 0.176 123.036 122.820 0.066 0.000 1.902 94 A HA -0.289 4.031 4.320 0.000 0.000 0.217 94 A C 2.296 179.925 177.584 0.075 0.000 1.181 94 A CA 1.682 53.754 52.037 0.058 0.000 0.623 94 A CB -1.012 18.026 19.000 0.062 0.000 0.818 94 A HN 0.534 nan 8.150 nan 0.000 0.443 95 Y N 0.604 120.891 120.300 -0.022 0.000 2.145 95 Y HA -0.150 4.400 4.550 0.001 0.000 0.286 95 Y C 1.918 177.772 175.900 -0.077 0.000 1.145 95 Y CA 1.764 59.837 58.100 -0.045 0.000 1.148 95 Y CB -0.508 37.928 38.460 -0.040 0.000 0.981 95 Y HN 0.201 nan 8.280 nan 0.000 0.507 96 L N 0.157 121.252 121.223 -0.213 0.000 2.127 96 L HA -0.222 4.118 4.340 0.000 0.000 0.211 96 L C 2.339 179.066 176.870 -0.239 0.000 1.089 96 L CA 1.716 56.358 54.840 -0.330 0.000 0.757 96 L CB -0.591 41.374 42.059 -0.156 0.000 0.899 96 L HN 0.299 nan 8.230 nan 0.000 0.434 97 E N -0.069 120.052 120.200 -0.130 0.000 2.160 97 E HA -0.173 4.177 4.350 0.000 0.000 0.195 97 E C 2.072 178.606 176.600 -0.111 0.000 0.991 97 E CA 1.011 57.358 56.400 -0.088 0.000 0.810 97 E CB -0.194 29.484 29.700 -0.037 0.000 0.742 97 E HN 0.570 nan 8.360 nan 0.000 0.466 98 G N 0.124 108.832 108.800 -0.154 0.000 2.880 98 G HA2 -0.094 3.866 3.960 0.000 0.000 0.209 98 G HA3 -0.094 3.866 3.960 0.000 0.000 0.209 98 G C 0.675 175.449 174.900 -0.210 0.000 1.157 98 G CA -0.106 44.907 45.100 -0.145 0.000 0.779 98 G HN 0.002 nan 8.290 nan 0.000 0.539 99 Q N 1.459 121.072 119.800 -0.311 0.000 2.655 99 Q HA 0.258 4.598 4.340 0.000 0.000 0.228 99 Q C 0.171 176.056 176.000 -0.192 0.000 1.186 99 Q CA -0.026 55.588 55.803 -0.315 0.000 1.004 99 Q CB 0.656 29.081 28.738 -0.521 0.000 1.242 99 Q HN 0.553 nan 8.270 nan 0.000 0.558 100 Q N 0.000 119.725 119.800 -0.125 0.000 2.315 100 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 100 Q CA 0.000 55.759 55.803 -0.074 0.000 1.022 100 Q CB 0.000 28.705 28.738 -0.054 0.000 1.108 100 Q HN 0.000 nan 8.270 nan 0.000 0.481