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 1gaq_1_B DATA FIRST_RESID 1 DATA SEQUENCE ATYNVKLITP EGEVELQVPD DVYILDQAEE DGIDLPYSCR AGSCSSCAGK DATA SEQUENCE VVSGSVDQSD QSYLDDGQIA DGWVLTCHAY PTSDVVIETH KEEELTGA 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.560 177.584 -0.039 0.000 1.274 1 A CA 0.000 52.031 52.037 -0.011 0.000 0.836 1 A CB 0.000 18.992 19.000 -0.014 0.000 0.831 2 T N 0.344 114.804 114.554 -0.156 0.000 4.033 2 T HA 0.255 4.606 4.350 0.001 0.000 0.253 2 T C -1.360 173.209 174.700 -0.218 0.000 0.614 2 T CA -0.305 61.744 62.100 -0.085 0.000 0.886 2 T CB -0.500 68.322 68.868 -0.077 0.000 1.286 2 T HN 0.284 nan 8.240 nan 0.000 0.479 3 Y N 1.521 121.832 120.300 0.019 0.000 2.403 3 Y HA 0.615 5.165 4.550 0.001 0.000 0.323 3 Y C 0.876 176.788 175.900 0.019 0.000 1.226 3 Y CA -1.101 57.011 58.100 0.020 0.000 1.235 3 Y CB 0.824 39.299 38.460 0.026 0.000 1.248 3 Y HN 0.454 nan 8.280 nan 0.000 0.489 4 N N 0.927 119.722 118.700 0.160 0.000 2.472 4 N HA 0.472 5.212 4.740 0.001 0.000 0.277 4 N C -1.603 173.968 175.510 0.102 0.000 1.081 4 N CA -0.398 52.709 53.050 0.095 0.000 0.973 4 N CB 0.804 39.327 38.487 0.060 0.000 1.105 4 N HN 0.485 nan 8.380 nan 0.000 0.470 5 V N 0.244 120.204 119.914 0.076 0.000 2.656 5 V HA 0.641 4.761 4.120 0.001 0.000 0.307 5 V C -0.781 175.338 176.094 0.042 0.000 1.051 5 V CA -0.909 61.428 62.300 0.061 0.000 0.893 5 V CB 1.639 33.501 31.823 0.064 0.000 0.999 5 V HN 0.518 nan 8.190 nan 0.000 0.426 6 K N 4.581 125.001 120.400 0.033 0.000 2.274 6 K HA 0.715 5.036 4.320 0.001 0.000 0.262 6 K C -1.641 174.973 176.600 0.024 0.000 0.961 6 K CA -0.644 55.658 56.287 0.025 0.000 0.833 6 K CB 1.974 34.485 32.500 0.018 0.000 1.102 6 K HN 0.604 nan 8.250 nan 0.000 0.436 7 L N 4.643 125.882 121.223 0.026 0.000 2.283 7 L HA 0.306 4.646 4.340 0.001 0.000 0.281 7 L C -0.337 176.549 176.870 0.025 0.000 1.033 7 L CA -0.398 54.462 54.840 0.033 0.000 0.848 7 L CB 0.479 42.565 42.059 0.045 0.000 1.226 7 L HN 0.529 nan 8.230 nan 0.000 0.429 8 I N 2.761 123.343 120.570 0.020 0.000 2.268 8 I HA 0.070 4.241 4.170 0.001 0.000 0.298 8 I C 1.051 177.171 176.117 0.005 0.000 1.185 8 I CA 0.140 61.443 61.300 0.005 0.000 1.548 8 I CB -0.536 37.462 38.000 -0.004 0.000 1.492 8 I HN 0.631 nan 8.210 nan 0.000 0.711 9 T N 2.496 117.045 114.554 -0.008 0.000 2.913 9 T HA 0.277 4.627 4.350 0.001 0.000 0.297 9 T C -1.400 173.213 174.700 -0.144 0.000 1.029 9 T CA -1.610 60.447 62.100 -0.072 0.000 1.104 9 T CB 1.082 69.906 68.868 -0.074 0.000 0.964 9 T HN 0.329 nan 8.240 nan 0.000 0.532 10 P HA 0.017 nan 4.420 nan 0.000 0.244 10 P C 0.362 177.568 177.300 -0.156 0.000 1.211 10 P CA 0.558 63.548 63.100 -0.183 0.000 0.760 10 P CB 0.114 31.690 31.700 -0.207 0.000 0.961 11 E N -0.645 119.458 120.200 -0.161 0.000 2.134 11 E HA 0.245 4.595 4.350 0.001 0.000 0.194 11 E C 1.625 178.190 176.600 -0.058 0.000 0.937 11 E CA 0.737 57.077 56.400 -0.099 0.000 0.874 11 E CB -0.125 29.519 29.700 -0.093 0.000 0.853 11 E HN 0.224 nan 8.360 nan 0.000 0.471 12 G N 0.203 108.973 108.800 -0.051 0.000 3.554 12 G HA2 0.237 4.198 3.960 0.001 0.000 0.168 12 G HA3 0.237 4.198 3.960 0.001 0.000 0.168 12 G C -1.170 173.717 174.900 -0.022 0.000 1.271 12 G CA -0.228 44.855 45.100 -0.029 0.000 1.339 12 G HN 0.053 nan 8.290 nan 0.000 0.731 13 E N 0.507 120.700 120.200 -0.011 0.000 2.656 13 E HA 0.344 4.695 4.350 0.001 0.000 0.395 13 E C -0.880 175.723 176.600 0.004 0.000 1.028 13 E CA -0.370 56.028 56.400 -0.004 0.000 0.728 13 E CB 1.093 30.790 29.700 -0.004 0.000 1.577 13 E HN 0.290 nan 8.360 nan 0.000 0.384 14 V N 2.081 122.001 119.914 0.010 0.000 3.287 14 V HA 0.079 4.199 4.120 0.001 0.000 0.306 14 V C 0.923 177.026 176.094 0.016 0.000 1.103 14 V CA 0.313 62.622 62.300 0.015 0.000 1.159 14 V CB 1.070 32.906 31.823 0.022 0.000 1.036 14 V HN 0.630 nan 8.190 nan 0.000 0.487 15 E N 1.627 121.836 120.200 0.016 0.000 4.017 15 E HA 0.315 4.666 4.350 0.001 0.000 0.205 15 E C -0.101 176.511 176.600 0.020 0.000 1.054 15 E CA -0.281 56.130 56.400 0.017 0.000 1.398 15 E CB 0.879 30.587 29.700 0.012 0.000 1.164 15 E HN 0.632 nan 8.360 nan 0.000 0.445 16 L N 0.689 121.927 121.223 0.025 0.000 2.257 16 L HA -0.100 4.241 4.340 0.001 0.000 0.208 16 L C 0.448 177.337 176.870 0.032 0.000 1.157 16 L CA 1.008 55.864 54.840 0.027 0.000 0.836 16 L CB 0.357 42.435 42.059 0.032 0.000 1.175 16 L HN 0.120 nan 8.230 nan 0.000 0.589 17 Q N 0.265 120.086 119.800 0.036 0.000 3.966 17 Q HA 0.268 4.609 4.340 0.001 0.000 0.198 17 Q C -1.701 174.331 176.000 0.053 0.000 0.872 17 Q CA -0.154 55.673 55.803 0.040 0.000 0.767 17 Q CB 0.767 29.519 28.738 0.022 0.000 1.516 17 Q HN 0.272 nan 8.270 nan 0.000 0.434 18 V N 4.336 124.297 119.914 0.078 0.000 2.555 18 V HA 0.438 4.558 4.120 0.001 0.000 0.286 18 V C -1.708 174.469 176.094 0.139 0.000 1.044 18 V CA -0.953 61.405 62.300 0.097 0.000 1.026 18 V CB 0.797 32.681 31.823 0.101 0.000 0.981 18 V HN 0.580 nan 8.190 nan 0.000 0.480 19 P HA 0.202 nan 4.420 nan 0.000 0.289 19 P C -0.064 177.360 177.300 0.207 0.000 1.299 19 P CA -0.263 62.921 63.100 0.140 0.000 0.766 19 P CB 0.880 32.627 31.700 0.077 0.000 1.226 20 D N -0.140 120.381 120.400 0.202 0.000 2.106 20 D HA -0.138 4.503 4.640 0.001 0.000 0.203 20 D C 0.771 177.110 176.300 0.065 0.000 0.977 20 D CA 1.335 55.440 54.000 0.175 0.000 0.844 20 D CB -1.485 39.426 40.800 0.184 0.000 1.002 20 D HN 0.405 nan 8.370 nan 0.000 0.461 21 D N 0.921 121.317 120.400 -0.007 0.000 2.870 21 D HA 0.090 4.730 4.640 0.001 0.000 0.241 21 D C -0.329 176.009 176.300 0.064 0.000 1.234 21 D CA -0.399 53.532 54.000 -0.115 0.000 0.844 21 D CB 0.059 40.777 40.800 -0.137 0.000 1.051 21 D HN 0.027 nan 8.370 nan 0.000 0.469 22 V N 1.317 121.375 119.914 0.240 0.000 2.567 22 V HA 0.157 4.277 4.120 0.001 0.000 0.298 22 V C -0.413 175.791 176.094 0.183 0.000 1.047 22 V CA -1.098 61.295 62.300 0.155 0.000 0.880 22 V CB 1.234 33.110 31.823 0.088 0.000 1.009 22 V HN 0.159 nan 8.190 nan 0.000 0.429 23 Y N 3.479 123.750 120.300 -0.048 0.000 2.757 23 Y HA 0.018 4.568 4.550 0.001 0.000 0.344 23 Y C 1.750 177.594 175.900 -0.093 0.000 1.263 23 Y CA -0.082 57.870 58.100 -0.246 0.000 1.493 23 Y CB 0.802 39.073 38.460 -0.316 0.000 1.342 23 Y HN 0.574 nan 8.280 nan 0.000 0.627 24 I N 1.567 122.189 120.570 0.087 0.000 2.163 24 I HA -0.313 3.858 4.170 0.001 0.000 0.240 24 I C 2.283 178.413 176.117 0.022 0.000 1.081 24 I CA 0.923 62.252 61.300 0.049 0.000 1.353 24 I CB -0.289 37.727 38.000 0.027 0.000 1.054 24 I HN 0.660 nan 8.210 nan 0.000 0.407 25 L N 1.155 122.373 121.223 -0.009 0.000 2.051 25 L HA -0.305 4.035 4.340 0.001 0.000 0.214 25 L C 2.020 178.867 176.870 -0.040 0.000 1.076 25 L CA 2.085 56.900 54.840 -0.041 0.000 0.758 25 L CB -0.814 41.207 42.059 -0.062 0.000 0.890 25 L HN 0.234 nan 8.230 nan 0.000 0.433 26 D N -0.803 119.604 120.400 0.012 0.000 2.123 26 D HA -0.254 4.387 4.640 0.001 0.000 0.196 26 D C 2.140 178.438 176.300 -0.002 0.000 0.992 26 D CA 1.501 55.507 54.000 0.010 0.000 0.833 26 D CB -0.097 40.736 40.800 0.056 0.000 0.954 26 D HN 0.453 nan 8.370 nan 0.000 0.455 27 Q N 0.029 119.839 119.800 0.016 0.000 2.369 27 Q HA 0.079 4.420 4.340 0.001 0.000 0.206 27 Q C 1.683 177.682 176.000 -0.000 0.000 0.963 27 Q CA 0.856 56.667 55.803 0.014 0.000 0.894 27 Q CB -0.076 28.682 28.738 0.034 0.000 0.965 27 Q HN 0.231 nan 8.270 nan 0.000 0.475 28 A N 0.006 122.817 122.820 -0.016 0.000 1.970 28 A HA -0.042 4.279 4.320 0.001 0.000 0.216 28 A C 1.443 178.999 177.584 -0.048 0.000 1.170 28 A CA 0.911 52.933 52.037 -0.025 0.000 0.645 28 A CB -0.051 18.929 19.000 -0.032 0.000 0.816 28 A HN 0.227 nan 8.150 nan 0.000 0.447 29 E N 0.118 120.272 120.200 -0.076 0.000 2.476 29 E HA 0.006 4.357 4.350 0.001 0.000 0.191 29 E C 0.837 177.408 176.600 -0.049 0.000 1.064 29 E CA 0.212 56.556 56.400 -0.093 0.000 0.866 29 E CB 0.166 29.774 29.700 -0.153 0.000 0.952 29 E HN 0.593 nan 8.360 nan 0.000 0.492 30 E N 0.504 120.687 120.200 -0.029 0.000 2.134 30 E HA -0.016 4.335 4.350 0.001 0.000 0.194 30 E C 1.260 177.855 176.600 -0.008 0.000 0.937 30 E CA 0.385 56.777 56.400 -0.013 0.000 0.874 30 E CB -0.065 29.632 29.700 -0.004 0.000 0.853 30 E HN 0.168 nan 8.360 nan 0.000 0.471 31 D N 0.295 120.692 120.400 -0.004 0.000 2.350 31 D HA -0.021 4.620 4.640 0.001 0.000 0.216 31 D C 0.830 177.130 176.300 -0.001 0.000 0.968 31 D CA 1.227 55.227 54.000 0.000 0.000 0.894 31 D CB 0.304 41.106 40.800 0.005 0.000 0.909 31 D HN 0.382 nan 8.370 nan 0.000 0.520 32 G N 0.694 109.490 108.800 -0.006 0.000 2.141 32 G HA2 -0.194 3.767 3.960 0.001 0.000 0.195 32 G HA3 -0.194 3.767 3.960 0.001 0.000 0.195 32 G C 0.062 174.961 174.900 -0.002 0.000 1.012 32 G CA -0.453 44.644 45.100 -0.005 0.000 0.696 32 G HN 0.167 nan 8.290 nan 0.000 0.508 33 I N 0.510 121.076 120.570 -0.005 0.000 2.440 33 I HA 0.457 4.628 4.170 0.001 0.000 0.294 33 I C -0.433 175.683 176.117 -0.002 0.000 0.995 33 I CA -1.133 60.170 61.300 0.006 0.000 1.306 33 I CB 1.229 39.236 38.000 0.011 0.000 1.407 33 I HN -0.092 nan 8.210 nan 0.000 0.501 34 D N 6.679 127.097 120.400 0.029 0.000 2.427 34 D HA 0.582 5.223 4.640 0.001 0.000 0.226 34 D C -0.377 175.970 176.300 0.078 0.000 1.076 34 D CA -0.056 53.967 54.000 0.037 0.000 0.849 34 D CB 1.198 42.036 40.800 0.063 0.000 1.052 34 D HN 0.295 nan 8.370 nan 0.000 0.515 35 L N 2.918 124.147 121.223 0.011 0.000 2.354 35 L HA 0.517 4.857 4.340 0.001 0.000 0.269 35 L C -2.232 174.637 176.870 -0.001 0.000 1.005 35 L CA -2.181 52.644 54.840 -0.024 0.000 0.819 35 L CB 2.093 44.127 42.059 -0.041 0.000 1.311 35 L HN 0.024 nan 8.230 nan 0.000 0.423 36 P HA 0.126 nan 4.420 nan 0.000 0.267 36 P C -1.659 175.751 177.300 0.183 0.000 1.205 36 P CA 0.270 63.399 63.100 0.048 0.000 0.765 36 P CB 0.228 31.857 31.700 -0.119 0.000 0.828 37 Y N -0.281 119.971 120.300 -0.081 0.000 2.581 37 Y HA 0.705 5.255 4.550 0.001 0.000 0.337 37 Y C -0.219 175.639 175.900 -0.069 0.000 1.108 37 Y CA -1.055 57.001 58.100 -0.073 0.000 1.033 37 Y CB 0.358 38.787 38.460 -0.052 0.000 1.318 37 Y HN 0.227 nan 8.280 nan 0.000 0.459 38 S N 0.023 115.615 115.700 -0.179 0.000 4.163 38 S HA 0.047 4.517 4.470 0.001 0.000 0.164 38 S C 1.478 175.978 174.600 -0.167 0.000 0.896 38 S CA 0.488 58.534 58.200 -0.257 0.000 1.125 38 S CB -0.516 62.567 63.200 -0.195 0.000 1.698 38 S HN 1.008 nan 8.310 nan 0.000 0.817 39 C N 2.013 121.238 119.300 -0.125 0.000 2.435 39 C HA 0.416 4.876 4.460 0.001 0.000 0.279 39 C C 1.429 176.397 174.990 -0.038 0.000 1.321 39 C CA 0.606 59.569 59.018 -0.091 0.000 1.752 39 C CB -1.358 26.312 27.740 -0.116 0.000 1.959 39 C HN 0.760 nan 8.230 nan 0.000 0.500 40 R N -0.459 120.031 120.500 -0.017 0.000 3.770 40 R HA -0.218 4.122 4.340 0.001 0.000 0.305 40 R C 0.733 177.051 176.300 0.031 0.000 1.184 40 R CA 0.662 56.794 56.100 0.053 0.000 0.823 40 R CB -1.409 28.975 30.300 0.141 0.000 1.285 40 R HN 0.833 nan 8.270 nan 0.000 0.499 41 A N -1.209 121.540 122.820 -0.119 0.000 2.390 41 A HA 0.526 4.847 4.320 0.001 0.000 0.225 41 A C 1.322 178.461 177.584 -0.742 0.000 1.232 41 A CA 0.905 52.751 52.037 -0.318 0.000 0.964 41 A CB 0.877 19.776 19.000 -0.169 0.000 1.064 41 A HN 1.057 nan 8.150 nan 0.000 0.525 42 G N -0.495 108.048 108.800 -0.429 0.000 2.131 42 G HA2 -0.174 3.786 3.960 0.001 0.000 0.201 42 G HA3 -0.174 3.786 3.960 0.001 0.000 0.201 42 G C 0.574 175.370 174.900 -0.174 0.000 1.000 42 G CA 0.519 45.420 45.100 -0.332 0.000 0.680 42 G HN 0.620 nan 8.290 nan 0.000 0.514 43 S N -0.945 114.639 115.700 -0.193 0.000 2.524 43 S HA 0.340 4.811 4.470 0.001 0.000 0.215 43 S C 1.368 175.715 174.600 -0.420 0.000 0.986 43 S CA 0.615 58.729 58.200 -0.143 0.000 0.911 43 S CB 0.228 63.358 63.200 -0.116 0.000 0.805 43 S HN 1.492 nan 8.310 nan 0.000 0.501 44 C N 0.705 119.640 119.300 -0.608 0.000 3.082 44 C HA 0.854 5.315 4.460 0.001 0.000 0.384 44 C C 1.173 175.554 174.990 -1.015 0.000 1.832 44 C CA -0.189 58.229 59.018 -1.000 0.000 1.605 44 C CB 0.955 28.399 27.740 -0.493 0.000 2.303 44 C HN 0.230 nan 8.230 nan 0.000 0.473 45 S N -0.462 114.838 115.700 -0.667 0.000 2.664 45 S HA 0.134 4.604 4.470 0.001 0.000 0.245 45 S C 1.116 175.634 174.600 -0.137 0.000 1.019 45 S CA 0.598 58.653 58.200 -0.241 0.000 0.996 45 S CB -0.072 63.100 63.200 -0.046 0.000 0.878 45 S HN 1.035 nan 8.310 nan 0.000 0.493 46 S N 1.356 116.957 115.700 -0.166 0.000 2.382 46 S HA -0.129 4.342 4.470 0.001 0.000 0.228 46 S C 1.628 176.189 174.600 -0.064 0.000 1.027 46 S CA 1.333 59.468 58.200 -0.107 0.000 0.991 46 S CB -0.741 62.385 63.200 -0.122 0.000 0.823 46 S HN 0.990 nan 8.310 nan 0.000 0.469 47 C N 1.758 121.029 119.300 -0.049 0.000 2.563 47 C HA 0.857 5.318 4.460 0.001 0.000 0.307 47 C C 0.969 175.973 174.990 0.023 0.000 1.371 47 C CA -1.231 57.773 59.018 -0.024 0.000 1.772 47 C CB -1.783 25.949 27.740 -0.013 0.000 2.283 47 C HN 0.547 nan 8.230 nan 0.000 0.570 48 A N 0.741 123.600 122.820 0.065 0.000 2.475 48 A HA 0.547 4.868 4.320 0.001 0.000 0.239 48 A C 0.719 178.439 177.584 0.226 0.000 1.087 48 A CA 0.895 53.044 52.037 0.188 0.000 0.779 48 A CB -0.437 18.697 19.000 0.224 0.000 1.036 48 A HN 1.918 nan 8.150 nan 0.000 0.506 49 G N 0.190 109.180 108.800 0.316 0.000 2.378 49 G HA2 0.432 4.392 3.960 0.001 0.000 0.306 49 G HA3 0.432 4.392 3.960 0.001 0.000 0.306 49 G C -0.944 173.983 174.900 0.045 0.000 1.413 49 G CA -0.723 44.475 45.100 0.164 0.000 1.123 49 G HN 0.827 nan 8.290 nan 0.000 0.587 50 K N 2.340 122.622 120.400 -0.196 0.000 2.363 50 K HA 0.432 4.752 4.320 0.001 0.000 0.289 50 K C 0.687 177.168 176.600 -0.198 0.000 1.063 50 K CA -0.236 55.801 56.287 -0.417 0.000 0.967 50 K CB 0.886 32.996 32.500 -0.651 0.000 0.987 50 K HN 0.457 nan 8.250 nan 0.000 0.473 51 V N 4.748 124.579 119.914 -0.139 0.000 3.441 51 V HA 0.225 4.346 4.120 0.001 0.000 0.300 51 V C 0.391 176.434 176.094 -0.084 0.000 1.091 51 V CA 0.218 62.473 62.300 -0.075 0.000 1.099 51 V CB 1.265 33.065 31.823 -0.038 0.000 1.138 51 V HN 0.738 nan 8.190 nan 0.000 0.471 52 V N 0.450 120.334 119.914 -0.051 0.000 5.926 52 V HA 0.225 4.346 4.120 0.001 0.000 0.073 52 V C 0.350 176.428 176.094 -0.026 0.000 0.838 52 V CA 0.245 62.518 62.300 -0.045 0.000 1.270 52 V CB 0.640 32.438 31.823 -0.042 0.000 2.339 52 V HN 0.686 nan 8.190 nan 0.000 0.433 53 S N 1.649 117.339 115.700 -0.016 0.000 3.455 53 S HA 0.573 5.044 4.470 0.001 0.000 0.288 53 S C 0.264 174.865 174.600 0.002 0.000 1.231 53 S CA 0.717 58.914 58.200 -0.005 0.000 1.031 53 S CB -0.769 62.432 63.200 0.001 0.000 1.570 53 S HN 1.310 nan 8.310 nan 0.000 0.519 54 G N 1.180 109.978 108.800 -0.003 0.000 2.362 54 G HA2 0.375 4.336 3.960 0.001 0.000 0.288 54 G HA3 0.375 4.336 3.960 0.001 0.000 0.288 54 G C -1.133 173.757 174.900 -0.017 0.000 1.305 54 G CA -0.395 44.703 45.100 -0.005 0.000 0.910 54 G HN 0.956 nan 8.290 nan 0.000 0.518 55 S N -1.707 113.972 115.700 -0.034 0.000 2.564 55 S HA 0.929 5.399 4.470 0.001 0.000 0.274 55 S C -0.520 174.048 174.600 -0.053 0.000 1.124 55 S CA -0.002 58.177 58.200 -0.035 0.000 0.869 55 S CB 1.684 64.864 63.200 -0.034 0.000 1.105 55 S HN 2.349 nan 8.310 nan 0.000 0.472 56 V N -1.424 118.478 119.914 -0.019 0.000 3.114 56 V HA 0.805 4.926 4.120 0.001 0.000 0.308 56 V C -1.511 174.610 176.094 0.045 0.000 1.168 56 V CA -0.918 61.384 62.300 0.003 0.000 1.015 56 V CB 1.739 33.576 31.823 0.024 0.000 1.050 56 V HN 0.990 nan 8.190 nan 0.000 0.433 57 D N 2.041 122.504 120.400 0.104 0.000 2.329 57 D HA 0.502 5.143 4.640 0.001 0.000 0.232 57 D C 0.274 176.700 176.300 0.210 0.000 1.088 57 D CA -0.182 53.913 54.000 0.159 0.000 0.835 57 D CB 1.455 42.371 40.800 0.192 0.000 1.078 57 D HN 0.799 nan 8.370 nan 0.000 0.495 58 Q N 2.034 121.923 119.800 0.149 0.000 2.106 58 Q HA 0.234 4.574 4.340 0.001 0.000 0.273 58 Q C 0.500 176.587 176.000 0.144 0.000 0.853 58 Q CA -0.493 55.388 55.803 0.130 0.000 1.118 58 Q CB 0.451 29.236 28.738 0.079 0.000 1.240 58 Q HN 0.176 nan 8.270 nan 0.000 0.445 59 S N 1.518 117.319 115.700 0.168 0.000 2.428 59 S HA -0.167 4.304 4.470 0.001 0.000 0.240 59 S C 1.012 175.702 174.600 0.149 0.000 1.036 59 S CA 1.587 59.872 58.200 0.142 0.000 1.009 59 S CB -0.186 63.099 63.200 0.141 0.000 0.803 59 S HN 0.499 nan 8.310 nan 0.000 0.486 60 D N 1.424 121.954 120.400 0.216 0.000 3.032 60 D HA 0.089 4.730 4.640 0.001 0.000 0.241 60 D C 1.183 177.553 176.300 0.117 0.000 1.196 60 D CA -0.064 54.069 54.000 0.222 0.000 0.927 60 D CB -0.125 40.959 40.800 0.474 0.000 1.129 60 D HN 0.498 nan 8.370 nan 0.000 0.458 61 Q N 0.041 119.891 119.800 0.083 0.000 1.861 61 Q HA -0.258 4.082 4.340 0.001 0.000 0.242 61 Q C 1.318 177.332 176.000 0.024 0.000 1.025 61 Q CA 1.992 57.824 55.803 0.049 0.000 0.886 61 Q CB -0.184 28.576 28.738 0.038 0.000 0.969 61 Q HN 0.294 nan 8.270 nan 0.000 0.418 62 S N -2.410 113.302 115.700 0.020 0.000 1.619 62 S HA -0.299 4.172 4.470 0.001 0.000 0.235 62 S C 0.970 175.614 174.600 0.074 0.000 0.805 62 S CA 1.947 60.160 58.200 0.021 0.000 1.403 62 S CB -1.159 62.028 63.200 -0.022 0.000 1.782 62 S HN 0.571 nan 8.310 nan 0.000 0.524 63 Y N 1.997 122.254 120.300 -0.072 0.000 2.444 63 Y HA 0.511 5.062 4.550 0.001 0.000 0.252 63 Y C 0.400 176.261 175.900 -0.065 0.000 1.091 63 Y CA -0.157 57.898 58.100 -0.075 0.000 1.276 63 Y CB 0.372 38.777 38.460 -0.091 0.000 1.170 63 Y HN 0.314 nan 8.280 nan 0.000 0.517 64 L N 3.383 124.593 121.223 -0.021 0.000 2.565 64 L HA 0.090 4.430 4.340 0.001 0.000 0.275 64 L C 0.324 177.129 176.870 -0.108 0.000 1.137 64 L CA -0.013 54.792 54.840 -0.057 0.000 0.915 64 L CB -0.334 41.736 42.059 0.018 0.000 1.232 64 L HN 0.336 nan 8.230 nan 0.000 0.473 65 D N 0.953 121.246 120.400 -0.178 0.000 2.376 65 D HA 0.080 4.721 4.640 0.001 0.000 0.281 65 D C 0.732 176.987 176.300 -0.075 0.000 1.215 65 D CA -0.104 53.806 54.000 -0.150 0.000 1.062 65 D CB 0.430 41.101 40.800 -0.214 0.000 1.124 65 D HN 0.543 nan 8.370 nan 0.000 0.550 66 D N -0.818 119.543 120.400 -0.065 0.000 2.087 66 D HA -0.029 4.611 4.640 0.001 0.000 0.218 66 D C 2.007 178.304 176.300 -0.006 0.000 0.982 66 D CA 1.158 55.139 54.000 -0.030 0.000 0.900 66 D CB -1.250 39.532 40.800 -0.030 0.000 1.072 66 D HN 0.505 nan 8.370 nan 0.000 0.459 67 G N -0.777 108.024 108.800 0.001 0.000 3.186 67 G HA2 -0.120 3.840 3.960 0.001 0.000 0.214 67 G HA3 -0.120 3.840 3.960 0.001 0.000 0.214 67 G C 1.069 176.018 174.900 0.081 0.000 1.222 67 G CA 0.013 45.135 45.100 0.036 0.000 0.921 67 G HN 0.351 nan 8.290 nan 0.000 0.504 68 Q N -0.476 119.361 119.800 0.061 0.000 2.297 68 Q HA 0.112 4.453 4.340 0.001 0.000 0.203 68 Q C 2.233 178.334 176.000 0.169 0.000 0.931 68 Q CA 0.234 56.116 55.803 0.131 0.000 0.885 68 Q CB 0.007 28.740 28.738 -0.009 0.000 0.991 68 Q HN 0.593 nan 8.270 nan 0.000 0.498 69 I N 0.441 121.065 120.570 0.090 0.000 2.546 69 I HA -0.142 4.028 4.170 0.001 0.000 0.255 69 I C 2.161 178.320 176.117 0.069 0.000 1.163 69 I CA 0.887 62.233 61.300 0.077 0.000 1.457 69 I CB -0.162 37.866 38.000 0.048 0.000 1.092 69 I HN 0.164 nan 8.210 nan 0.000 0.434 70 A N 0.248 123.110 122.820 0.069 0.000 1.911 70 A HA -0.113 4.208 4.320 0.001 0.000 0.212 70 A C 1.842 179.457 177.584 0.052 0.000 1.189 70 A CA 1.041 53.108 52.037 0.050 0.000 0.639 70 A CB -0.480 18.544 19.000 0.040 0.000 0.839 70 A HN 0.236 nan 8.150 nan 0.000 0.449 71 D N -1.141 119.319 120.400 0.101 0.000 2.354 71 D HA 0.129 4.770 4.640 0.001 0.000 0.216 71 D C 1.452 177.723 176.300 -0.048 0.000 0.970 71 D CA 1.811 55.861 54.000 0.084 0.000 0.905 71 D CB -0.005 40.964 40.800 0.281 0.000 0.903 71 D HN 0.620 nan 8.370 nan 0.000 0.508 72 G N -1.208 107.595 108.800 0.005 0.000 2.234 72 G HA2 -0.265 3.696 3.960 0.001 0.000 0.235 72 G HA3 -0.265 3.696 3.960 0.001 0.000 0.235 72 G C 0.053 174.932 174.900 -0.035 0.000 0.997 72 G CA -0.164 44.900 45.100 -0.060 0.000 0.623 72 G HN 0.228 nan 8.290 nan 0.000 0.514 73 W N 0.331 121.635 121.300 0.007 0.000 2.364 73 W HA 0.394 5.055 4.660 0.001 0.000 0.343 73 W C 0.558 177.086 176.519 0.014 0.000 1.237 73 W CA 0.349 57.701 57.345 0.013 0.000 1.319 73 W CB 0.450 29.917 29.460 0.013 0.000 1.179 73 W HN 0.240 nan 8.180 nan 0.000 0.578 74 V N 4.005 124.086 119.914 0.278 0.000 2.808 74 V HA 0.240 4.361 4.120 0.001 0.000 0.308 74 V C -0.656 175.521 176.094 0.139 0.000 1.099 74 V CA -1.114 61.280 62.300 0.157 0.000 0.920 74 V CB 1.772 33.645 31.823 0.083 0.000 1.014 74 V HN 0.167 nan 8.190 nan 0.000 0.425 75 L N 4.381 125.656 121.223 0.087 0.000 2.449 75 L HA 0.266 4.607 4.340 0.001 0.000 0.255 75 L C 1.899 178.757 176.870 -0.019 0.000 1.167 75 L CA 0.514 55.380 54.840 0.042 0.000 1.090 75 L CB 0.341 42.419 42.059 0.031 0.000 1.385 75 L HN 0.984 nan 8.230 nan 0.000 0.411 76 T N -2.948 111.601 114.554 -0.008 0.000 2.814 76 T HA -0.375 3.975 4.350 0.001 0.000 0.264 76 T C 1.850 176.489 174.700 -0.102 0.000 1.050 76 T CA 1.852 63.929 62.100 -0.037 0.000 1.147 76 T CB -1.013 67.847 68.868 -0.014 0.000 0.833 76 T HN 0.728 nan 8.240 nan 0.000 0.498 77 C N -0.249 118.982 119.300 -0.116 0.000 2.481 77 C HA 0.191 4.652 4.460 0.001 0.000 0.275 77 C C 1.386 176.075 174.990 -0.502 0.000 1.419 77 C CA -0.369 58.547 59.018 -0.170 0.000 1.773 77 C CB -1.272 26.436 27.740 -0.053 0.000 1.862 77 C HN 0.638 nan 8.230 nan 0.000 0.530 78 H N 0.783 119.447 119.070 -0.676 0.000 2.380 78 H HA 0.574 5.130 4.556 0.001 0.000 0.231 78 H C -0.570 174.397 175.328 -0.602 0.000 1.415 78 H CA 0.669 56.069 56.048 -1.082 0.000 1.433 78 H CB 0.703 30.115 29.762 -0.583 0.000 1.544 78 H HN 0.597 nan 8.280 nan 0.000 0.503 79 A N 2.652 125.172 122.820 -0.500 0.000 2.518 79 A HA 0.391 4.711 4.320 0.001 0.000 0.295 79 A C -1.907 175.665 177.584 -0.019 0.000 1.052 79 A CA -0.675 51.282 52.037 -0.133 0.000 0.824 79 A CB 0.512 19.488 19.000 -0.041 0.000 1.325 79 A HN 0.318 nan 8.150 nan 0.000 0.394 80 Y N 2.603 123.005 120.300 0.171 0.000 2.361 80 Y HA 0.590 5.140 4.550 0.001 0.000 0.332 80 Y C -2.051 173.853 175.900 0.005 0.000 1.101 80 Y CA -2.682 55.476 58.100 0.097 0.000 1.137 80 Y CB 1.053 39.540 38.460 0.045 0.000 1.207 80 Y HN 0.470 nan 8.280 nan 0.000 0.463 81 P HA 0.074 nan 4.420 nan 0.000 0.280 81 P C 0.229 177.341 177.300 -0.314 0.000 1.244 81 P CA -0.291 62.770 63.100 -0.065 0.000 0.784 81 P CB 1.451 33.135 31.700 -0.027 0.000 0.913 82 T N -1.489 112.828 114.554 -0.394 0.000 3.085 82 T HA 0.307 4.657 4.350 0.001 0.000 0.264 82 T C 0.413 174.665 174.700 -0.747 0.000 1.019 82 T CA -0.316 61.475 62.100 -0.516 0.000 0.910 82 T CB -0.189 68.559 68.868 -0.201 0.000 1.059 82 T HN 0.538 nan 8.240 nan 0.000 0.542 83 S N -0.103 115.112 115.700 -0.807 0.000 2.627 83 S HA 0.357 4.828 4.470 0.001 0.000 0.268 83 S C -2.154 172.421 174.600 -0.043 0.000 1.130 83 S CA -0.695 57.304 58.200 -0.335 0.000 0.819 83 S CB 0.837 63.982 63.200 -0.092 0.000 1.100 83 S HN 0.179 nan 8.310 nan 0.000 0.465 84 D N 0.920 121.437 120.400 0.195 0.000 2.472 84 D HA 0.434 5.074 4.640 0.001 0.000 0.237 84 D C -0.472 175.866 176.300 0.064 0.000 1.141 84 D CA 0.774 54.869 54.000 0.158 0.000 0.875 84 D CB 0.655 41.529 40.800 0.124 0.000 1.192 84 D HN 0.392 nan 8.370 nan 0.000 0.450 85 V N 2.190 122.137 119.914 0.056 0.000 2.876 85 V HA 0.497 4.617 4.120 0.001 0.000 0.312 85 V C -0.428 175.681 176.094 0.025 0.000 1.085 85 V CA -0.841 61.475 62.300 0.027 0.000 0.945 85 V CB 2.449 34.282 31.823 0.017 0.000 1.017 85 V HN 0.231 nan 8.190 nan 0.000 0.428 86 V N 5.123 125.043 119.914 0.010 0.000 2.439 86 V HA 0.495 4.615 4.120 0.001 0.000 0.277 86 V C -0.480 175.610 176.094 -0.007 0.000 1.008 86 V CA -0.099 62.204 62.300 0.005 0.000 0.846 86 V CB 1.255 33.078 31.823 0.000 0.000 1.031 86 V HN 0.661 nan 8.190 nan 0.000 0.441 87 I N 2.694 123.264 120.570 0.001 0.000 2.525 87 I HA 0.640 4.811 4.170 0.001 0.000 0.301 87 I C 0.661 176.778 176.117 -0.000 0.000 0.992 87 I CA -0.528 60.768 61.300 -0.006 0.000 1.162 87 I CB 1.964 39.970 38.000 0.011 0.000 1.332 87 I HN 0.645 nan 8.210 nan 0.000 0.458 88 E N 3.776 123.965 120.200 -0.018 0.000 2.042 88 E HA 0.356 4.706 4.350 0.001 0.000 0.260 88 E C -0.007 176.620 176.600 0.045 0.000 0.975 88 E CA -0.610 55.788 56.400 -0.003 0.000 0.799 88 E CB 0.955 30.628 29.700 -0.046 0.000 1.131 88 E HN 0.629 nan 8.360 nan 0.000 0.423 89 T N 0.324 114.941 114.554 0.105 0.000 2.813 89 T HA 0.287 4.638 4.350 0.001 0.000 0.297 89 T C 0.601 175.494 174.700 0.322 0.000 1.036 89 T CA 1.085 63.298 62.100 0.189 0.000 1.044 89 T CB 0.082 69.088 68.868 0.230 0.000 0.993 89 T HN 0.920 nan 8.240 nan 0.000 0.535 90 H N -1.949 117.162 119.070 0.068 0.000 3.415 90 H HA -0.102 4.454 4.556 0.001 0.000 0.213 90 H C 0.112 175.500 175.328 0.099 0.000 1.091 90 H CA 1.144 57.235 56.048 0.073 0.000 1.182 90 H CB -1.546 28.247 29.762 0.051 0.000 1.160 90 H HN 0.528 nan 8.280 nan 0.000 0.319 91 K N 2.003 122.539 120.400 0.227 0.000 2.382 91 K HA 0.262 4.582 4.320 0.001 0.000 0.275 91 K C -0.025 176.788 176.600 0.356 0.000 1.009 91 K CA 0.234 56.676 56.287 0.258 0.000 0.970 91 K CB 0.645 33.259 32.500 0.191 0.000 0.934 91 K HN 0.212 nan 8.250 nan 0.000 0.479 92 E N 2.238 122.631 120.200 0.321 0.000 2.393 92 E HA 0.307 4.657 4.350 0.001 0.000 0.273 92 E C -1.333 175.380 176.600 0.188 0.000 0.918 92 E CA -0.756 55.769 56.400 0.208 0.000 0.773 92 E CB 2.060 31.827 29.700 0.110 0.000 1.275 92 E HN 0.547 nan 8.360 nan 0.000 0.451 93 E N 0.533 120.735 120.200 0.004 0.000 2.290 93 E HA 0.351 4.702 4.350 0.001 0.000 0.274 93 E C -1.293 175.275 176.600 -0.055 0.000 0.889 93 E CA -0.062 56.322 56.400 -0.026 0.000 0.760 93 E CB 1.067 30.658 29.700 -0.182 0.000 1.206 93 E HN 0.463 nan 8.360 nan 0.000 0.419 94 E N 3.418 123.609 120.200 -0.016 0.000 3.085 94 E HA 0.269 4.619 4.350 0.001 0.000 0.179 94 E C -0.662 175.933 176.600 -0.009 0.000 0.951 94 E CA 0.007 56.396 56.400 -0.018 0.000 1.326 94 E CB 0.892 30.588 29.700 -0.005 0.000 1.043 94 E HN 0.383 nan 8.360 nan 0.000 0.457 95 L N -1.419 119.800 121.223 -0.007 0.000 2.701 95 L HA 0.334 4.674 4.340 0.001 0.000 0.242 95 L C -1.311 175.562 176.870 0.005 0.000 0.746 95 L CA 0.398 55.238 54.840 -0.000 0.000 1.281 95 L CB 0.586 42.651 42.059 0.010 0.000 1.615 95 L HN -0.017 nan 8.230 nan 0.000 0.402 96 T N 1.642 116.206 114.554 0.016 0.000 2.923 96 T HA 0.269 4.620 4.350 0.001 0.000 0.463 96 T C 0.606 175.313 174.700 0.013 0.000 0.780 96 T CA 1.591 63.705 62.100 0.023 0.000 2.436 96 T CB -2.043 66.851 68.868 0.043 0.000 1.675 96 T HN 2.146 nan 8.240 nan 0.000 0.598 97 G N -0.250 108.556 108.800 0.009 0.000 2.160 97 G HA2 0.092 4.053 3.960 0.001 0.000 0.251 97 G HA3 0.092 4.053 3.960 0.001 0.000 0.251 97 G C 0.244 175.141 174.900 -0.004 0.000 1.008 97 G CA 0.602 45.705 45.100 0.004 0.000 0.724 97 G HN 1.904 nan 8.290 nan 0.000 0.514 98 A N 0.000 122.816 122.820 -0.006 0.000 2.254 98 A HA 0.000 4.321 4.320 0.001 0.000 0.244 98 A CA 0.000 52.030 52.037 -0.012 0.000 0.836 98 A CB 0.000 18.989 19.000 -0.019 0.000 0.831 98 A HN 0.000 nan 8.150 nan 0.000 0.486