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 1qn2_1_A DATA FIRST_RESID 1 DATA SEQUENCE EGDAAAGEKA FAPCKACHNF EKNGVGPTLK GVVGAKAGEG ADGYAFSDAL DATA SEQUENCE KKSGLTWDQA DLKQWLADPK KKVPGTKMVF PGISDPKKVD DIIAYLKTK 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.615 176.600 0.025 0.000 1.382 1 E CA 0.000 56.412 56.400 0.020 0.000 0.976 1 E CB 0.000 29.711 29.700 0.018 0.000 0.812 2 G N 1.046 109.863 108.800 0.028 0.000 2.353 2 G HA2 0.443 4.362 3.960 -0.067 0.000 0.284 2 G HA3 0.443 4.362 3.960 -0.067 0.000 0.284 2 G C -0.967 173.953 174.900 0.033 0.000 1.172 2 G CA 0.094 45.216 45.100 0.036 0.000 0.854 2 G HN 0.268 nan 8.290 nan 0.000 0.485 3 D N 1.329 121.750 120.400 0.036 0.000 2.425 3 D HA 0.509 5.109 4.640 -0.067 0.000 0.240 3 D C 1.140 177.466 176.300 0.043 0.000 1.080 3 D CA -0.053 53.966 54.000 0.031 0.000 0.836 3 D CB 1.615 42.427 40.800 0.020 0.000 1.125 3 D HN 0.321 nan 8.370 nan 0.000 0.525 4 A N 3.882 126.733 122.820 0.051 0.000 1.917 4 A HA -0.089 4.190 4.320 -0.067 0.000 0.219 4 A C 2.154 179.765 177.584 0.045 0.000 1.182 4 A CA 2.056 54.146 52.037 0.088 0.000 0.633 4 A CB -0.915 18.138 19.000 0.088 0.000 0.819 4 A HN 0.695 nan 8.150 nan 0.000 0.448 5 A N -0.218 122.609 122.820 0.010 0.000 1.877 5 A HA 0.128 4.408 4.320 -0.067 0.000 0.216 5 A C 2.542 180.098 177.584 -0.047 0.000 1.186 5 A CA 2.315 54.337 52.037 -0.025 0.000 0.620 5 A CB -1.124 17.868 19.000 -0.014 0.000 0.822 5 A HN 1.156 nan 8.150 nan 0.000 0.443 6 A N -0.620 122.189 122.820 -0.019 0.000 1.933 6 A HA 0.135 4.415 4.320 -0.067 0.000 0.218 6 A C 2.389 179.957 177.584 -0.027 0.000 1.175 6 A CA 1.888 53.915 52.037 -0.017 0.000 0.628 6 A CB -1.338 17.665 19.000 0.005 0.000 0.814 6 A HN 0.757 nan 8.150 nan 0.000 0.444 7 G N -0.661 108.131 108.800 -0.012 0.000 2.422 7 G HA2 -0.245 3.675 3.960 -0.067 0.000 0.218 7 G HA3 -0.245 3.675 3.960 -0.067 0.000 0.218 7 G C 1.487 176.259 174.900 -0.214 0.000 1.146 7 G CA 0.999 46.105 45.100 0.009 0.000 0.769 7 G HN 0.517 nan 8.290 nan 0.000 0.547 8 E N 0.697 120.606 120.200 -0.486 0.000 2.110 8 E HA -0.140 4.169 4.350 -0.067 0.000 0.193 8 E C 2.306 178.700 176.600 -0.342 0.000 0.988 8 E CA 1.165 57.027 56.400 -0.897 0.000 0.804 8 E CB -0.129 29.188 29.700 -0.638 0.000 0.745 8 E HN 0.504 nan 8.360 nan 0.000 0.458 9 K N -0.154 120.145 120.400 -0.168 0.000 2.103 9 K HA 0.006 4.286 4.320 -0.067 0.000 0.204 9 K C 1.898 178.491 176.600 -0.013 0.000 1.052 9 K CA 1.018 57.267 56.287 -0.065 0.000 0.945 9 K CB -0.106 32.368 32.500 -0.042 0.000 0.722 9 K HN 0.068 nan 8.250 nan 0.000 0.443 10 A N -0.120 122.702 122.820 0.004 0.000 2.168 10 A HA -0.040 4.240 4.320 -0.067 0.000 0.215 10 A C 1.661 179.299 177.584 0.089 0.000 1.152 10 A CA 0.430 52.495 52.037 0.047 0.000 0.716 10 A CB -0.599 18.437 19.000 0.060 0.000 0.794 10 A HN 0.482 nan 8.150 nan 0.000 0.465 11 F N 0.575 120.488 119.950 -0.062 0.000 2.748 11 F HA 0.169 4.654 4.527 -0.069 0.000 0.299 11 F C 2.201 177.997 175.800 -0.007 0.000 1.154 11 F CA 0.213 58.207 58.000 -0.010 0.000 1.446 11 F CB -0.133 38.883 39.000 0.027 0.000 1.112 11 F HN 0.284 nan 8.300 nan 0.000 0.584 12 A N 1.841 124.671 122.820 0.017 0.000 1.896 12 A HA -0.249 4.031 4.320 -0.067 0.000 0.220 12 A C -0.031 177.477 177.584 -0.127 0.000 1.206 12 A CA 2.234 54.256 52.037 -0.025 0.000 0.647 12 A CB -2.320 16.682 19.000 0.003 0.000 0.828 12 A HN 0.365 nan 8.150 nan 0.000 0.455 13 P HA -0.124 nan 4.420 nan 0.000 0.218 13 P C 1.420 178.520 177.300 -0.333 0.000 1.148 13 P CA 1.576 64.595 63.100 -0.136 0.000 0.822 13 P CB -0.567 31.145 31.700 0.021 0.000 0.784 14 C N 0.397 119.329 119.300 -0.613 0.000 2.432 14 C HA -0.004 4.416 4.460 -0.067 0.000 0.280 14 C C 2.535 177.186 174.990 -0.566 0.000 1.353 14 C CA 0.249 58.786 59.018 -0.802 0.000 1.766 14 C CB -1.422 25.431 27.740 -1.477 0.000 1.924 14 C HN 0.299 nan 8.230 nan 0.000 0.509 15 K N 1.935 122.075 120.400 -0.432 0.000 2.152 15 K HA -0.147 4.133 4.320 -0.067 0.000 0.206 15 K C 2.294 178.832 176.600 -0.103 0.000 1.048 15 K CA 1.555 57.775 56.287 -0.113 0.000 0.933 15 K CB -0.402 32.109 32.500 0.018 0.000 0.721 15 K HN 0.548 nan 8.250 nan 0.000 0.447 16 A N 0.857 123.592 122.820 -0.142 0.000 1.948 16 A HA -0.196 4.084 4.320 -0.067 0.000 0.220 16 A C 2.078 179.573 177.584 -0.148 0.000 1.177 16 A CA 1.730 53.698 52.037 -0.115 0.000 0.636 16 A CB -0.441 18.498 19.000 -0.102 0.000 0.815 16 A HN 0.480 nan 8.150 nan 0.000 0.449 17 C N -2.052 117.102 119.300 -0.242 0.000 3.642 17 C HA 0.426 4.846 4.460 -0.067 0.000 0.305 17 C C 0.289 174.965 174.990 -0.524 0.000 1.492 17 C CA -0.750 58.050 59.018 -0.364 0.000 1.809 17 C CB -0.962 26.502 27.740 -0.460 0.000 2.639 17 C HN 0.551 nan 8.230 nan 0.000 0.672 18 H N 1.898 120.869 119.070 -0.165 0.000 2.895 18 H HA 0.528 5.043 4.556 -0.069 0.000 0.373 18 H C -0.930 174.327 175.328 -0.118 0.000 1.174 18 H CA 0.089 56.038 56.048 -0.165 0.000 1.144 18 H CB 2.114 31.767 29.762 -0.182 0.000 1.793 18 H HN 0.460 nan 8.280 nan 0.000 0.551 19 N N -0.444 118.214 118.700 -0.070 0.000 2.853 19 N HA 0.220 4.920 4.740 -0.067 0.000 0.258 19 N C -1.337 173.962 175.510 -0.353 0.000 1.444 19 N CA -0.665 52.302 53.050 -0.138 0.000 0.837 19 N CB 0.722 39.224 38.487 0.024 0.000 1.489 19 N HN 0.238 nan 8.380 nan 0.000 0.529 20 F N -1.927 118.051 119.950 0.046 0.000 2.639 20 F HA 0.484 4.973 4.527 -0.064 0.000 0.302 20 F C 1.851 177.654 175.800 0.004 0.000 1.097 20 F CA 0.447 58.444 58.000 -0.004 0.000 1.294 20 F CB 0.298 39.254 39.000 -0.074 0.000 1.027 20 F HN 0.806 nan 8.300 nan 0.000 0.550 21 E N 1.178 121.458 120.200 0.134 0.000 2.441 21 E HA 0.219 4.529 4.350 -0.067 0.000 0.212 21 E C 0.539 177.176 176.600 0.062 0.000 0.840 21 E CA 0.216 56.673 56.400 0.094 0.000 1.143 21 E CB 0.326 30.078 29.700 0.086 0.000 1.153 21 E HN 0.337 nan 8.360 nan 0.000 0.539 22 K N -0.441 119.986 120.400 0.046 0.000 2.555 22 K HA 0.504 4.784 4.320 -0.067 0.000 0.279 22 K C -1.426 175.189 176.600 0.025 0.000 0.986 22 K CA -0.981 55.328 56.287 0.037 0.000 0.880 22 K CB 1.208 33.728 32.500 0.034 0.000 1.474 22 K HN -0.037 nan 8.250 nan 0.000 0.433 23 N N -0.223 118.501 118.700 0.039 0.000 2.529 23 N HA 0.385 5.085 4.740 -0.067 0.000 0.278 23 N C -0.195 175.340 175.510 0.043 0.000 1.146 23 N CA 0.229 53.311 53.050 0.053 0.000 0.980 23 N CB 1.575 40.146 38.487 0.140 0.000 1.124 23 N HN 0.836 nan 8.380 nan 0.000 0.458 24 G N -0.349 108.465 108.800 0.023 0.000 3.265 24 G HA2 0.174 4.094 3.960 -0.067 0.000 0.171 24 G HA3 0.174 4.094 3.960 -0.067 0.000 0.171 24 G C 0.805 175.721 174.900 0.026 0.000 1.110 24 G CA -0.267 44.836 45.100 0.005 0.000 0.855 24 G HN 0.273 nan 8.290 nan 0.000 0.658 25 V N 1.253 121.144 119.914 -0.039 0.000 2.332 25 V HA 0.121 4.201 4.120 -0.067 0.000 0.248 25 V C 1.744 177.836 176.094 -0.004 0.000 1.055 25 V CA 2.075 64.360 62.300 -0.025 0.000 1.038 25 V CB -0.785 30.988 31.823 -0.084 0.000 0.651 25 V HN 0.737 nan 8.190 nan 0.000 0.450 26 G N -0.434 108.227 108.800 -0.231 0.000 2.537 26 G HA2 0.608 4.528 3.960 -0.067 0.000 0.323 26 G HA3 0.608 4.528 3.960 -0.067 0.000 0.323 26 G C -2.895 171.677 174.900 -0.545 0.000 1.207 26 G CA -1.242 43.558 45.100 -0.499 0.000 0.976 26 G HN 0.143 nan 8.290 nan 0.000 0.487 27 P HA 0.193 nan 4.420 nan 0.000 0.276 27 P C 0.176 177.421 177.300 -0.091 0.000 1.261 27 P CA -0.096 62.623 63.100 -0.634 0.000 0.800 27 P CB 1.088 32.336 31.700 -0.753 0.000 1.066 28 T N 0.462 114.987 114.554 -0.048 0.000 2.919 28 T HA 0.156 4.466 4.350 -0.067 0.000 0.302 28 T C 1.094 175.771 174.700 -0.039 0.000 1.031 28 T CA -0.283 61.803 62.100 -0.023 0.000 1.127 28 T CB -0.543 68.338 68.868 0.021 0.000 0.952 28 T HN 0.221 nan 8.240 nan 0.000 0.540 29 L N 3.244 124.372 121.223 -0.158 0.000 2.653 29 L HA 0.299 4.599 4.340 -0.067 0.000 0.231 29 L C 1.368 178.301 176.870 0.106 0.000 1.153 29 L CA -0.197 54.566 54.840 -0.129 0.000 0.933 29 L CB -0.218 41.636 42.059 -0.341 0.000 1.175 29 L HN 0.637 nan 8.230 nan 0.000 0.473 30 K N 1.307 121.803 120.400 0.161 0.000 2.447 30 K HA 0.121 4.401 4.320 -0.067 0.000 0.281 30 K C 1.097 177.756 176.600 0.099 0.000 1.031 30 K CA 0.832 57.233 56.287 0.191 0.000 1.019 30 K CB 0.367 32.954 32.500 0.144 0.000 0.918 30 K HN 0.240 nan 8.250 nan 0.000 0.476 31 G N 2.875 111.712 108.800 0.061 0.000 2.225 31 G HA2 -0.265 3.655 3.960 -0.067 0.000 0.267 31 G HA3 -0.265 3.655 3.960 -0.067 0.000 0.267 31 G C 0.491 175.423 174.900 0.052 0.000 1.024 31 G CA 0.335 45.457 45.100 0.036 0.000 0.784 31 G HN 0.573 nan 8.290 nan 0.000 0.507 32 V N -0.508 119.438 119.914 0.054 0.000 2.667 32 V HA 0.073 4.153 4.120 -0.067 0.000 0.252 32 V C 1.755 177.903 176.094 0.089 0.000 1.065 32 V CA 1.511 63.850 62.300 0.064 0.000 1.083 32 V CB 0.111 31.921 31.823 -0.022 0.000 0.692 32 V HN 0.416 nan 8.190 nan 0.000 0.468 33 V N 2.155 122.098 119.914 0.049 0.000 2.450 33 V HA 0.493 4.573 4.120 -0.067 0.000 0.281 33 V C 1.489 177.632 176.094 0.081 0.000 1.019 33 V CA 0.956 63.297 62.300 0.068 0.000 1.062 33 V CB -0.364 31.474 31.823 0.026 0.000 0.979 33 V HN 0.715 nan 8.190 nan 0.000 0.477 34 G N 3.645 112.518 108.800 0.122 0.000 2.176 34 G HA2 -0.099 3.821 3.960 -0.067 0.000 0.253 34 G HA3 -0.099 3.821 3.960 -0.067 0.000 0.253 34 G C 0.351 175.282 174.900 0.052 0.000 0.979 34 G CA 0.193 45.337 45.100 0.073 0.000 0.641 34 G HN 1.398 nan 8.290 nan 0.000 0.530 35 A N -0.128 122.748 122.820 0.094 0.000 2.271 35 A HA 0.714 4.994 4.320 -0.067 0.000 0.288 35 A C 0.636 178.187 177.584 -0.054 0.000 1.094 35 A CA -0.230 51.833 52.037 0.043 0.000 0.828 35 A CB 0.688 19.739 19.000 0.085 0.000 1.091 35 A HN 0.228 nan 8.150 nan 0.000 0.493 36 K N 0.847 121.178 120.400 -0.116 0.000 2.322 36 K HA 0.417 4.697 4.320 -0.067 0.000 0.283 36 K C 0.229 176.615 176.600 -0.357 0.000 1.042 36 K CA 0.139 56.274 56.287 -0.254 0.000 0.958 36 K CB 0.937 33.327 32.500 -0.183 0.000 0.984 36 K HN 0.778 nan 8.250 nan 0.000 0.473 37 A N 2.011 124.432 122.820 -0.666 0.000 2.462 37 A HA 0.390 4.670 4.320 -0.067 0.000 0.243 37 A C 1.013 178.259 177.584 -0.562 0.000 1.076 37 A CA 0.615 52.242 52.037 -0.685 0.000 0.773 37 A CB -0.187 18.113 19.000 -1.167 0.000 1.010 37 A HN 0.956 nan 8.150 nan 0.000 0.493 38 G N -0.005 108.296 108.800 -0.832 0.000 2.258 38 G HA2 -0.031 3.889 3.960 -0.067 0.000 0.274 38 G HA3 -0.031 3.889 3.960 -0.067 0.000 0.274 38 G C 0.438 174.868 174.900 -0.782 0.000 1.021 38 G CA 1.539 45.751 45.100 -1.479 0.000 0.798 38 G HN 1.698 nan 8.290 nan 0.000 0.507 39 E N -1.643 118.304 120.200 -0.422 0.000 2.421 39 E HA 0.575 4.885 4.350 -0.067 0.000 0.209 39 E C 1.876 178.536 176.600 0.099 0.000 0.871 39 E CA 1.367 57.717 56.400 -0.084 0.000 1.064 39 E CB -0.074 29.567 29.700 -0.099 0.000 1.075 39 E HN 1.306 nan 8.360 nan 0.000 0.513 40 G N -1.222 107.671 108.800 0.155 0.000 3.441 40 G HA2 0.477 4.397 3.960 -0.067 0.000 0.195 40 G HA3 0.477 4.397 3.960 -0.067 0.000 0.195 40 G C 1.012 176.133 174.900 0.369 0.000 1.633 40 G CA 0.611 45.848 45.100 0.229 0.000 0.895 40 G HN 1.439 nan 8.290 nan 0.000 0.654 41 A N 0.049 123.031 122.820 0.271 0.000 2.739 41 A HA -0.031 4.249 4.320 -0.067 0.000 0.296 41 A C 0.384 178.075 177.584 0.178 0.000 1.488 41 A CA 1.167 53.340 52.037 0.226 0.000 0.746 41 A CB -2.164 16.995 19.000 0.265 0.000 1.047 41 A HN 1.288 nan 8.150 nan 0.000 0.477 42 D N -1.868 118.615 120.400 0.139 0.000 2.810 42 D HA -0.090 4.510 4.640 -0.067 0.000 0.224 42 D C 1.277 177.640 176.300 0.105 0.000 1.222 42 D CA 2.614 56.676 54.000 0.104 0.000 0.698 42 D CB -1.605 39.243 40.800 0.079 0.000 0.961 42 D HN 2.336 nan 8.370 nan 0.000 0.403 43 G N 0.191 109.068 108.800 0.128 0.000 2.249 43 G HA2 -0.374 3.546 3.960 -0.067 0.000 0.273 43 G HA3 -0.374 3.546 3.960 -0.067 0.000 0.273 43 G C 0.114 175.047 174.900 0.056 0.000 1.036 43 G CA 0.425 45.583 45.100 0.097 0.000 0.824 43 G HN 0.640 nan 8.290 nan 0.000 0.504 44 Y N 0.491 120.739 120.300 -0.086 0.000 2.379 44 Y HA 0.444 4.991 4.550 -0.004 0.000 0.337 44 Y C 0.757 176.443 175.900 -0.358 0.000 1.238 44 Y CA -0.193 57.721 58.100 -0.311 0.000 1.405 44 Y CB 0.806 38.905 38.460 -0.602 0.000 1.310 44 Y HN 0.633 nan 8.280 nan 0.000 0.569 45 A N 7.229 129.435 122.820 -1.023 0.000 2.807 45 A HA 0.315 4.595 4.320 -0.067 0.000 0.307 45 A C -0.942 176.348 177.584 -0.491 0.000 1.532 45 A CA -0.396 51.292 52.037 -0.581 0.000 1.215 45 A CB -1.549 17.172 19.000 -0.466 0.000 1.127 45 A HN 0.601 nan 8.150 nan 0.000 0.543 46 F N 1.499 121.482 119.950 0.055 0.000 2.406 46 F HA 0.314 4.809 4.527 -0.053 0.000 0.327 46 F C 1.587 177.452 175.800 0.107 0.000 1.153 46 F CA 0.437 58.565 58.000 0.213 0.000 1.218 46 F CB 0.884 40.017 39.000 0.222 0.000 1.215 46 F HN 0.592 nan 8.300 nan 0.000 0.570 47 S N 0.215 116.129 115.700 0.357 0.000 2.589 47 S HA 0.026 4.456 4.470 -0.067 0.000 0.265 47 S C 0.801 175.502 174.600 0.169 0.000 1.342 47 S CA -0.676 57.651 58.200 0.210 0.000 1.005 47 S CB 0.711 64.041 63.200 0.217 0.000 0.909 47 S HN 0.659 nan 8.310 nan 0.000 0.555 48 D N 1.178 121.644 120.400 0.111 0.000 2.144 48 D HA -0.058 4.542 4.640 -0.067 0.000 0.200 48 D C 2.207 178.546 176.300 0.066 0.000 0.978 48 D CA 1.496 55.542 54.000 0.077 0.000 0.833 48 D CB -0.552 40.281 40.800 0.055 0.000 0.961 48 D HN 0.714 nan 8.370 nan 0.000 0.470 49 A N 0.966 123.836 122.820 0.084 0.000 1.865 49 A HA -0.190 4.090 4.320 -0.067 0.000 0.217 49 A C 2.180 179.795 177.584 0.052 0.000 1.191 49 A CA 1.121 53.204 52.037 0.076 0.000 0.623 49 A CB -0.763 18.303 19.000 0.110 0.000 0.826 49 A HN 0.243 nan 8.150 nan 0.000 0.444 50 L N 0.526 121.798 121.223 0.081 0.000 2.027 50 L HA -0.132 4.168 4.340 -0.067 0.000 0.206 50 L C 2.533 179.335 176.870 -0.113 0.000 1.074 50 L CA 2.693 57.525 54.840 -0.013 0.000 0.745 50 L CB -0.610 41.482 42.059 0.054 0.000 0.898 50 L HN 0.604 nan 8.230 nan 0.000 0.433 51 K N -0.933 119.437 120.400 -0.050 0.000 2.152 51 K HA -0.177 4.103 4.320 -0.067 0.000 0.206 51 K C 1.512 178.057 176.600 -0.092 0.000 1.048 51 K CA 1.471 57.702 56.287 -0.092 0.000 0.933 51 K CB -0.231 32.272 32.500 0.004 0.000 0.721 51 K HN 0.232 nan 8.250 nan 0.000 0.447 52 K N 1.075 121.441 120.400 -0.056 0.000 2.404 52 K HA 0.034 4.314 4.320 -0.067 0.000 0.194 52 K C 1.975 178.526 176.600 -0.082 0.000 1.023 52 K CA 0.759 57.012 56.287 -0.057 0.000 1.094 52 K CB 0.624 33.110 32.500 -0.023 0.000 0.841 52 K HN 0.372 nan 8.250 nan 0.000 0.523 53 S N 0.580 116.212 115.700 -0.114 0.000 2.400 53 S HA -0.121 4.309 4.470 -0.067 0.000 0.232 53 S C 1.720 176.216 174.600 -0.173 0.000 1.025 53 S CA 1.283 59.399 58.200 -0.139 0.000 0.993 53 S CB -0.571 62.510 63.200 -0.199 0.000 0.808 53 S HN 0.437 nan 8.310 nan 0.000 0.478 54 G N 0.844 109.522 108.800 -0.203 0.000 2.155 54 G HA2 -0.251 3.669 3.960 -0.067 0.000 0.257 54 G HA3 -0.251 3.669 3.960 -0.067 0.000 0.257 54 G C -0.001 174.740 174.900 -0.264 0.000 0.983 54 G CA 0.535 45.516 45.100 -0.198 0.000 0.676 54 G HN 0.589 nan 8.290 nan 0.000 0.528 55 L N 0.348 121.337 121.223 -0.391 0.000 2.436 55 L HA 0.520 4.820 4.340 -0.067 0.000 0.265 55 L C 0.678 177.177 176.870 -0.618 0.000 1.168 55 L CA -0.072 54.459 54.840 -0.515 0.000 0.815 55 L CB 1.150 42.746 42.059 -0.772 0.000 1.109 55 L HN 0.098 nan 8.230 nan 0.000 0.462 56 T N 0.425 114.682 114.554 -0.495 0.000 2.786 56 T HA 0.213 4.523 4.350 -0.067 0.000 0.283 56 T C -0.332 174.187 174.700 -0.302 0.000 0.992 56 T CA -0.286 61.588 62.100 -0.378 0.000 0.954 56 T CB 0.477 69.237 68.868 -0.180 0.000 0.934 56 T HN 0.393 nan 8.240 nan 0.000 0.440 57 W N 4.460 125.694 121.300 -0.109 0.000 1.216 57 W HA 0.106 4.721 4.660 -0.074 0.000 0.512 57 W C 0.632 177.123 176.519 -0.046 0.000 0.575 57 W CA -1.090 56.198 57.345 -0.095 0.000 2.574 57 W CB -0.381 29.011 29.460 -0.115 0.000 1.070 57 W HN 0.682 nan 8.180 nan 0.000 0.266 58 D N -1.053 119.461 120.400 0.191 0.000 2.447 58 D HA -0.065 4.535 4.640 -0.067 0.000 0.265 58 D C 1.586 177.977 176.300 0.153 0.000 1.250 58 D CA -0.168 53.908 54.000 0.127 0.000 1.046 58 D CB 0.433 41.273 40.800 0.067 0.000 1.095 58 D HN 0.167 nan 8.370 nan 0.000 0.555 59 Q N -0.117 119.746 119.800 0.106 0.000 2.084 59 Q HA -0.153 4.147 4.340 -0.067 0.000 0.202 59 Q C 2.047 178.118 176.000 0.119 0.000 0.978 59 Q CA 1.876 57.740 55.803 0.102 0.000 0.844 59 Q CB -1.102 27.679 28.738 0.071 0.000 0.898 59 Q HN 0.616 nan 8.270 nan 0.000 0.426 60 A N 2.396 125.280 122.820 0.107 0.000 1.858 60 A HA -0.212 4.068 4.320 -0.067 0.000 0.216 60 A C 1.856 179.533 177.584 0.156 0.000 1.190 60 A CA 1.857 53.959 52.037 0.107 0.000 0.617 60 A CB -0.525 18.521 19.000 0.077 0.000 0.827 60 A HN 0.269 nan 8.150 nan 0.000 0.443 61 D N -0.110 120.407 120.400 0.194 0.000 2.144 61 D HA -0.077 4.523 4.640 -0.067 0.000 0.200 61 D C 1.980 178.555 176.300 0.457 0.000 0.978 61 D CA 0.871 55.051 54.000 0.300 0.000 0.833 61 D CB -0.321 40.618 40.800 0.232 0.000 0.961 61 D HN 0.424 nan 8.370 nan 0.000 0.470 62 L N 0.522 121.978 121.223 0.389 0.000 2.083 62 L HA -0.172 4.128 4.340 -0.067 0.000 0.209 62 L C 2.446 179.453 176.870 0.228 0.000 1.083 62 L CA 1.036 56.021 54.840 0.242 0.000 0.752 62 L CB -0.171 41.955 42.059 0.113 0.000 0.899 62 L HN -0.035 nan 8.230 nan 0.000 0.433 63 K N -0.285 120.229 120.400 0.190 0.000 2.026 63 K HA -0.222 4.058 4.320 -0.067 0.000 0.208 63 K C 2.194 178.890 176.600 0.161 0.000 1.048 63 K CA 1.581 57.955 56.287 0.145 0.000 0.929 63 K CB -0.010 32.559 32.500 0.115 0.000 0.713 63 K HN 0.338 nan 8.250 nan 0.000 0.439 64 Q N -0.522 119.399 119.800 0.202 0.000 2.084 64 Q HA -0.205 4.095 4.340 -0.067 0.000 0.202 64 Q C 1.911 178.065 176.000 0.257 0.000 0.978 64 Q CA 1.476 57.400 55.803 0.200 0.000 0.844 64 Q CB -0.304 28.555 28.738 0.201 0.000 0.898 64 Q HN 0.539 nan 8.270 nan 0.000 0.426 65 W N 1.602 122.985 121.300 0.137 0.000 2.335 65 W HA -0.210 4.409 4.660 -0.069 0.000 0.311 65 W C 1.380 177.939 176.519 0.067 0.000 1.213 65 W CA 1.189 58.605 57.345 0.119 0.000 1.274 65 W CB -0.096 29.410 29.460 0.077 0.000 1.148 65 W HN 0.151 nan 8.180 nan 0.000 0.498 66 L N 0.796 122.035 121.223 0.026 0.000 2.217 66 L HA -0.108 4.192 4.340 -0.067 0.000 0.211 66 L C 2.828 179.682 176.870 -0.027 0.000 1.107 66 L CA 1.012 55.808 54.840 -0.074 0.000 0.783 66 L CB -1.253 40.827 42.059 0.035 0.000 0.919 66 L HN -0.043 nan 8.230 nan 0.000 0.442 67 A N -1.133 121.691 122.820 0.007 0.000 1.969 67 A HA -0.148 4.131 4.320 -0.067 0.000 0.218 67 A C 0.693 178.240 177.584 -0.062 0.000 1.169 67 A CA 1.364 53.395 52.037 -0.011 0.000 0.635 67 A CB -0.015 18.997 19.000 0.020 0.000 0.810 67 A HN 0.382 nan 8.150 nan 0.000 0.445 68 D N -2.886 117.473 120.400 -0.068 0.000 2.362 68 D HA 0.198 4.798 4.640 -0.067 0.000 0.228 68 D C -2.515 173.720 176.300 -0.109 0.000 1.326 68 D CA -1.066 52.877 54.000 -0.096 0.000 0.927 68 D CB 1.060 41.837 40.800 -0.038 0.000 1.501 68 D HN -0.110 nan 8.370 nan 0.000 0.519 69 P HA -0.187 nan 4.420 nan 0.000 0.214 69 P C 1.360 178.617 177.300 -0.072 0.000 1.163 69 P CA 1.643 64.430 63.100 -0.523 0.000 0.889 69 P CB 0.102 31.304 31.700 -0.829 0.000 0.790 70 K N 0.452 120.834 120.400 -0.030 0.000 2.209 70 K HA -0.143 4.137 4.320 -0.067 0.000 0.204 70 K C 2.113 178.767 176.600 0.090 0.000 1.048 70 K CA 1.333 57.659 56.287 0.065 0.000 0.940 70 K CB -0.458 32.062 32.500 0.034 0.000 0.729 70 K HN 0.070 nan 8.250 nan 0.000 0.451 71 K N 1.243 121.684 120.400 0.068 0.000 2.243 71 K HA -0.096 4.184 4.320 -0.067 0.000 0.201 71 K C 1.984 178.660 176.600 0.127 0.000 1.051 71 K CA 0.881 57.215 56.287 0.078 0.000 0.970 71 K CB 0.159 32.689 32.500 0.049 0.000 0.755 71 K HN -0.013 nan 8.250 nan 0.000 0.465 72 K N 0.495 121.013 120.400 0.196 0.000 2.116 72 K HA 0.025 4.305 4.320 -0.067 0.000 0.203 72 K C 0.053 176.821 176.600 0.281 0.000 1.052 72 K CA 0.902 57.354 56.287 0.274 0.000 0.952 72 K CB 0.477 33.257 32.500 0.467 0.000 0.729 72 K HN -0.023 nan 8.250 nan 0.000 0.446 73 V N 3.102 123.227 119.914 0.353 0.000 2.465 73 V HA 0.307 4.387 4.120 -0.067 0.000 0.263 73 V C -2.630 173.606 176.094 0.237 0.000 0.981 73 V CA -1.860 60.618 62.300 0.296 0.000 0.838 73 V CB 1.044 33.105 31.823 0.397 0.000 1.068 73 V HN 0.064 nan 8.190 nan 0.000 0.458 74 P HA 0.224 nan 4.420 nan 0.000 0.262 74 P C 1.097 178.470 177.300 0.121 0.000 1.182 74 P CA 1.577 64.748 63.100 0.118 0.000 0.761 74 P CB 0.621 32.371 31.700 0.083 0.000 0.795 75 G N 1.311 110.183 108.800 0.119 0.000 2.176 75 G HA2 -0.228 3.692 3.960 -0.067 0.000 0.232 75 G HA3 -0.228 3.692 3.960 -0.067 0.000 0.232 75 G C 0.480 175.474 174.900 0.157 0.000 0.986 75 G CA 0.131 45.300 45.100 0.116 0.000 0.643 75 G HN 0.780 nan 8.290 nan 0.000 0.522 76 T N 0.390 115.075 114.554 0.218 0.000 2.900 76 T HA 0.418 4.728 4.350 -0.067 0.000 0.307 76 T C 1.720 176.565 174.700 0.240 0.000 1.065 76 T CA 0.991 63.269 62.100 0.296 0.000 1.105 76 T CB 0.480 69.650 68.868 0.503 0.000 0.979 76 T HN 0.609 nan 8.240 nan 0.000 0.544 77 K N 3.495 124.051 120.400 0.260 0.000 2.417 77 K HA 0.194 4.474 4.320 -0.067 0.000 0.196 77 K C 0.847 177.563 176.600 0.193 0.000 1.023 77 K CA -0.136 56.268 56.287 0.195 0.000 1.122 77 K CB -0.070 32.533 32.500 0.172 0.000 0.850 77 K HN 0.562 nan 8.250 nan 0.000 0.521 78 M N 2.696 122.447 119.600 0.251 0.000 2.264 78 M HA 0.093 4.533 4.480 -0.067 0.000 0.340 78 M C -1.085 175.282 176.300 0.111 0.000 1.420 78 M CA -0.357 55.059 55.300 0.193 0.000 1.254 78 M CB 0.724 33.484 32.600 0.267 0.000 1.575 78 M HN -0.128 nan 8.290 nan 0.000 0.452 79 V N 7.416 127.387 119.914 0.095 0.000 2.352 79 V HA 0.297 4.377 4.120 -0.067 0.000 0.253 79 V C -0.705 175.476 176.094 0.144 0.000 1.083 79 V CA -0.000 62.348 62.300 0.080 0.000 0.993 79 V CB -0.705 31.151 31.823 0.056 0.000 1.111 79 V HN 0.715 nan 8.190 nan 0.000 0.490 80 F N 7.782 127.674 119.950 -0.096 0.000 2.623 80 F HA 0.548 5.036 4.527 -0.066 0.000 0.323 80 F C -2.082 173.635 175.800 -0.138 0.000 1.158 80 F CA -1.835 56.092 58.000 -0.122 0.000 1.030 80 F CB 2.414 41.319 39.000 -0.157 0.000 1.280 80 F HN 0.281 nan 8.300 nan 0.000 0.474 81 P HA 0.173 nan 4.420 nan 0.000 0.219 81 P C 0.352 177.314 177.300 -0.562 0.000 1.146 81 P CA 1.726 64.518 63.100 -0.512 0.000 0.808 81 P CB 0.024 31.454 31.700 -0.450 0.000 0.779 82 G N -0.269 107.941 108.800 -0.983 0.000 2.587 82 G HA2 -0.060 3.860 3.960 -0.067 0.000 0.686 82 G HA3 -0.060 3.860 3.960 -0.067 0.000 0.686 82 G C -1.041 173.645 174.900 -0.358 0.000 1.236 82 G CA -0.848 43.978 45.100 -0.457 0.000 0.820 82 G HN 0.069 nan 8.290 nan 0.000 0.645 83 I N 1.419 121.937 120.570 -0.087 0.000 2.312 83 I HA 0.295 4.424 4.170 -0.067 0.000 0.290 83 I C 1.259 177.355 176.117 -0.035 0.000 1.008 83 I CA -0.245 61.036 61.300 -0.031 0.000 1.226 83 I CB 1.134 39.175 38.000 0.069 0.000 1.371 83 I HN 0.496 nan 8.210 nan 0.000 0.468 84 S N 3.052 118.721 115.700 -0.051 0.000 2.562 84 S HA -0.050 4.380 4.470 -0.067 0.000 0.221 84 S C 0.616 175.208 174.600 -0.013 0.000 0.975 84 S CA 0.400 58.578 58.200 -0.036 0.000 0.918 84 S CB -0.235 62.936 63.200 -0.049 0.000 0.772 84 S HN 0.622 nan 8.310 nan 0.000 0.531 85 D N 1.390 121.788 120.400 -0.002 0.000 2.412 85 D HA 0.216 4.816 4.640 -0.067 0.000 0.224 85 D C -1.770 174.542 176.300 0.020 0.000 1.093 85 D CA -2.298 51.706 54.000 0.008 0.000 0.850 85 D CB 1.601 42.406 40.800 0.009 0.000 1.046 85 D HN 0.024 nan 8.370 nan 0.000 0.507 86 P HA -0.191 nan 4.420 nan 0.000 0.216 86 P C 1.251 178.572 177.300 0.035 0.000 1.150 86 P CA 1.748 64.867 63.100 0.030 0.000 0.843 86 P CB 0.193 31.909 31.700 0.027 0.000 0.787 87 K N 0.998 121.415 120.400 0.029 0.000 2.057 87 K HA -0.157 4.123 4.320 -0.067 0.000 0.207 87 K C 2.159 178.782 176.600 0.038 0.000 1.049 87 K CA 2.102 58.407 56.287 0.031 0.000 0.931 87 K CB -1.506 31.009 32.500 0.023 0.000 0.714 87 K HN 0.183 nan 8.250 nan 0.000 0.440 88 K N 0.041 120.464 120.400 0.038 0.000 2.057 88 K HA -0.065 4.215 4.320 -0.067 0.000 0.207 88 K C 2.120 178.759 176.600 0.065 0.000 1.049 88 K CA 1.233 57.548 56.287 0.047 0.000 0.931 88 K CB -0.315 32.211 32.500 0.043 0.000 0.714 88 K HN 0.164 nan 8.250 nan 0.000 0.440 89 V N 1.756 121.707 119.914 0.063 0.000 2.343 89 V HA -0.269 3.810 4.120 -0.067 0.000 0.247 89 V C 1.720 177.862 176.094 0.080 0.000 1.051 89 V CA 2.021 64.366 62.300 0.075 0.000 1.036 89 V CB -0.431 31.432 31.823 0.067 0.000 0.654 89 V HN 0.383 nan 8.190 nan 0.000 0.451 90 D N -0.098 120.342 120.400 0.067 0.000 2.117 90 D HA -0.157 4.443 4.640 -0.067 0.000 0.197 90 D C 1.940 178.283 176.300 0.071 0.000 0.987 90 D CA 1.382 55.421 54.000 0.064 0.000 0.829 90 D CB -0.313 40.517 40.800 0.050 0.000 0.961 90 D HN 0.420 nan 8.370 nan 0.000 0.460 91 D N 0.391 120.833 120.400 0.071 0.000 2.104 91 D HA -0.100 4.499 4.640 -0.067 0.000 0.194 91 D C 2.317 178.689 176.300 0.121 0.000 0.994 91 D CA 0.409 54.456 54.000 0.077 0.000 0.830 91 D CB -0.295 40.540 40.800 0.059 0.000 0.959 91 D HN 0.284 nan 8.370 nan 0.000 0.452 92 I N 0.631 121.286 120.570 0.141 0.000 2.226 92 I HA -0.241 3.889 4.170 -0.067 0.000 0.245 92 I C 2.320 178.560 176.117 0.206 0.000 1.100 92 I CA 0.784 62.219 61.300 0.224 0.000 1.374 92 I CB -0.170 37.961 38.000 0.218 0.000 1.057 92 I HN -0.030 nan 8.210 nan 0.000 0.413 93 I N 0.735 121.383 120.570 0.130 0.000 2.286 93 I HA -0.257 3.873 4.170 -0.067 0.000 0.248 93 I C 2.756 178.913 176.117 0.066 0.000 1.115 93 I CA 1.208 62.560 61.300 0.087 0.000 1.392 93 I CB -0.441 37.602 38.000 0.072 0.000 1.065 93 I HN 0.165 nan 8.210 nan 0.000 0.418 94 A N 0.160 123.029 122.820 0.081 0.000 1.933 94 A HA -0.272 4.008 4.320 -0.067 0.000 0.218 94 A C 2.293 179.915 177.584 0.063 0.000 1.175 94 A CA 1.483 53.555 52.037 0.058 0.000 0.628 94 A CB -0.906 18.133 19.000 0.064 0.000 0.814 94 A HN 0.528 nan 8.150 nan 0.000 0.444 95 Y N 0.647 120.928 120.300 -0.031 0.000 2.200 95 Y HA -0.123 4.387 4.550 -0.067 0.000 0.290 95 Y C 1.886 177.703 175.900 -0.138 0.000 1.137 95 Y CA 1.581 59.628 58.100 -0.087 0.000 1.163 95 Y CB -0.426 37.991 38.460 -0.071 0.000 0.988 95 Y HN 0.208 nan 8.280 nan 0.000 0.518 96 L N 0.136 121.217 121.223 -0.237 0.000 2.079 96 L HA -0.255 4.045 4.340 -0.067 0.000 0.210 96 L C 2.393 179.113 176.870 -0.250 0.000 1.081 96 L CA 1.701 56.374 54.840 -0.279 0.000 0.752 96 L CB -0.567 41.459 42.059 -0.054 0.000 0.896 96 L HN 0.168 nan 8.230 nan 0.000 0.433 97 K N -0.325 119.983 120.400 -0.153 0.000 2.147 97 K HA -0.155 4.124 4.320 -0.067 0.000 0.205 97 K C 2.077 178.575 176.600 -0.170 0.000 1.049 97 K CA 1.826 58.043 56.287 -0.116 0.000 0.936 97 K CB -0.275 32.191 32.500 -0.057 0.000 0.722 97 K HN 0.479 nan 8.250 nan 0.000 0.446 98 T N -1.116 113.291 114.554 -0.244 0.000 3.035 98 T HA -0.021 4.288 4.350 -0.067 0.000 0.268 98 T C 0.916 175.403 174.700 -0.355 0.000 1.109 98 T CA 0.606 62.553 62.100 -0.255 0.000 1.119 98 T CB 0.132 68.866 68.868 -0.223 0.000 0.900 98 T HN -0.127 nan 8.240 nan 0.000 0.503 99 K N 0.000 120.100 120.400 -0.500 0.000 2.780 99 K HA 0.000 4.280 4.320 -0.067 0.000 0.191 99 K CA 0.000 55.955 56.287 -0.554 0.000 0.838 99 K CB 0.000 31.834 32.500 -1.110 0.000 1.064 99 K HN 0.000 nan 8.250 nan 0.000 0.543