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 1qoa_1_B DATA FIRST_RESID 1 DATA SEQUENCE ATFKVTLINE AEGTKHEIEV PDDEYILDAA EEQGYDLPFS CRAGACSTSA DATA SEQUENCE GKLVSGTVDQ SDQSFLDDDQ IEAGYVLTCV AYPTSDVVIQ THKEEDLY 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 0.000 177.297 177.584 -0.478 0.000 1.274 1 A CA 0.000 51.824 52.037 -0.355 0.000 0.836 1 A CB 0.000 18.704 19.000 -0.493 0.000 0.831 2 T N 1.232 115.447 114.554 -0.565 0.000 2.841 2 T HA 0.685 5.034 4.350 -0.002 0.000 0.285 2 T C -1.177 173.198 174.700 -0.541 0.000 0.991 2 T CA 0.003 61.845 62.100 -0.430 0.000 0.966 2 T CB 0.386 69.141 68.868 -0.189 0.000 0.962 2 T HN 0.403 nan 8.240 nan 0.000 0.438 3 F N 1.676 121.643 119.950 0.029 0.000 2.492 3 F HA 0.597 5.123 4.527 -0.002 0.000 0.327 3 F C 0.537 176.357 175.800 0.034 0.000 1.079 3 F CA -1.399 56.619 58.000 0.030 0.000 0.967 3 F CB 1.506 40.528 39.000 0.036 0.000 1.169 3 F HN 0.311 nan 8.300 nan 0.000 0.472 4 K N 1.561 122.117 120.400 0.260 0.000 2.276 4 K HA 0.596 4.915 4.320 -0.002 0.000 0.283 4 K C -1.544 175.138 176.600 0.136 0.000 1.044 4 K CA -0.169 56.210 56.287 0.154 0.000 0.944 4 K CB 0.712 33.278 32.500 0.110 0.000 1.012 4 K HN 0.511 nan 8.250 nan 0.000 0.472 5 V N 4.127 124.105 119.914 0.106 0.000 2.444 5 V HA 0.275 4.394 4.120 -0.002 0.000 0.294 5 V C -0.677 175.444 176.094 0.046 0.000 1.022 5 V CA -0.825 61.520 62.300 0.074 0.000 0.850 5 V CB 1.967 33.841 31.823 0.085 0.000 0.992 5 V HN 0.879 nan 8.190 nan 0.000 0.426 6 T N 6.725 121.291 114.554 0.021 0.000 2.749 6 T HA 0.584 4.933 4.350 -0.002 0.000 0.287 6 T C -0.265 174.421 174.700 -0.023 0.000 0.970 6 T CA -0.245 61.853 62.100 -0.002 0.000 0.980 6 T CB 0.584 69.447 68.868 -0.008 0.000 0.924 6 T HN 0.352 nan 8.240 nan 0.000 0.456 7 L N 4.944 126.138 121.223 -0.047 0.000 2.264 7 L HA 0.566 4.904 4.340 -0.002 0.000 0.289 7 L C -0.228 176.573 176.870 -0.115 0.000 1.044 7 L CA -0.665 54.140 54.840 -0.057 0.000 0.807 7 L CB 0.778 42.809 42.059 -0.046 0.000 1.192 7 L HN 0.486 nan 8.230 nan 0.000 0.425 8 I N 3.493 124.020 120.570 -0.071 0.000 2.406 8 I HA 0.273 4.441 4.170 -0.002 0.000 0.290 8 I C -0.272 175.817 176.117 -0.046 0.000 0.999 8 I CA -0.447 60.798 61.300 -0.091 0.000 1.124 8 I CB 1.854 39.816 38.000 -0.065 0.000 1.289 8 I HN 0.536 nan 8.210 nan 0.000 0.441 9 N N 6.152 124.799 118.700 -0.089 0.000 2.621 9 N HA 0.174 4.913 4.740 -0.002 0.000 0.237 9 N C 0.681 176.141 175.510 -0.084 0.000 0.997 9 N CA -0.160 52.847 53.050 -0.072 0.000 0.918 9 N CB 0.973 39.380 38.487 -0.133 0.000 1.122 9 N HN 0.556 nan 8.380 nan 0.000 0.510 10 E N 1.907 122.078 120.200 -0.049 0.000 2.038 10 E HA -0.211 4.138 4.350 -0.002 0.000 0.195 10 E C 1.527 178.099 176.600 -0.048 0.000 1.000 10 E CA 1.703 58.078 56.400 -0.041 0.000 0.803 10 E CB 0.016 29.705 29.700 -0.017 0.000 0.750 10 E HN 0.703 nan 8.360 nan 0.000 0.448 11 A N 1.780 124.568 122.820 -0.054 0.000 1.892 11 A HA -0.233 4.086 4.320 -0.002 0.000 0.218 11 A C 1.958 179.502 177.584 -0.065 0.000 1.188 11 A CA 1.563 53.567 52.037 -0.056 0.000 0.631 11 A CB -0.368 18.592 19.000 -0.067 0.000 0.822 11 A HN 0.130 nan 8.150 nan 0.000 0.447 12 E N -1.511 118.633 120.200 -0.094 0.000 2.435 12 E HA 0.137 4.485 4.350 -0.002 0.000 0.195 12 E C 1.255 177.819 176.600 -0.060 0.000 1.029 12 E CA 0.686 57.041 56.400 -0.076 0.000 0.865 12 E CB -0.272 29.375 29.700 -0.087 0.000 0.833 12 E HN 0.864 nan 8.360 nan 0.000 0.510 13 G N 2.595 111.354 108.800 -0.068 0.000 2.176 13 G HA2 -0.282 3.676 3.960 -0.002 0.000 0.252 13 G HA3 -0.282 3.676 3.960 -0.002 0.000 0.252 13 G C 0.472 175.322 174.900 -0.083 0.000 1.024 13 G CA 0.906 45.969 45.100 -0.061 0.000 0.755 13 G HN 0.379 nan 8.290 nan 0.000 0.507 14 T N -2.859 111.617 114.554 -0.131 0.000 2.952 14 T HA 0.753 5.102 4.350 -0.002 0.000 0.286 14 T C -0.384 174.108 174.700 -0.348 0.000 1.024 14 T CA -0.255 61.710 62.100 -0.224 0.000 1.029 14 T CB 2.824 71.534 68.868 -0.264 0.000 1.094 14 T HN 0.677 nan 8.240 nan 0.000 0.515 15 K N 1.175 121.303 120.400 -0.452 0.000 2.565 15 K HA 0.395 4.714 4.320 -0.002 0.000 0.249 15 K C -1.757 174.573 176.600 -0.450 0.000 0.958 15 K CA -0.686 55.363 56.287 -0.396 0.000 0.806 15 K CB 1.104 33.499 32.500 -0.175 0.000 1.194 15 K HN 0.963 nan 8.250 nan 0.000 0.434 16 H N 1.412 120.387 119.070 -0.158 0.000 2.572 16 H HA 0.337 4.891 4.556 -0.002 0.000 0.359 16 H C -0.971 174.257 175.328 -0.168 0.000 1.134 16 H CA -1.029 54.871 56.048 -0.246 0.000 1.187 16 H CB 2.092 31.403 29.762 -0.753 0.000 1.597 16 H HN 0.405 nan 8.280 nan 0.000 0.524 17 E N 3.420 123.662 120.200 0.071 0.000 2.187 17 E HA 0.407 4.756 4.350 -0.002 0.000 0.268 17 E C -0.532 176.135 176.600 0.111 0.000 0.896 17 E CA -0.671 55.770 56.400 0.068 0.000 0.766 17 E CB 2.624 32.366 29.700 0.070 0.000 1.142 17 E HN 0.487 nan 8.360 nan 0.000 0.408 18 I N -1.626 119.006 120.570 0.104 0.000 3.042 18 I HA 0.537 4.706 4.170 -0.002 0.000 0.310 18 I C -0.653 175.530 176.117 0.110 0.000 1.117 18 I CA -1.031 60.350 61.300 0.134 0.000 1.003 18 I CB 2.394 40.492 38.000 0.163 0.000 1.228 18 I HN 0.168 nan 8.210 nan 0.000 0.443 19 E N 2.987 123.248 120.200 0.102 0.000 2.171 19 E HA 0.586 4.935 4.350 -0.002 0.000 0.271 19 E C -1.255 175.400 176.600 0.091 0.000 0.916 19 E CA -0.695 55.757 56.400 0.086 0.000 0.774 19 E CB 2.913 32.645 29.700 0.053 0.000 1.128 19 E HN 0.491 nan 8.360 nan 0.000 0.403 20 V N 3.748 123.732 119.914 0.116 0.000 2.638 20 V HA 0.340 4.458 4.120 -0.002 0.000 0.306 20 V C -2.393 173.773 176.094 0.120 0.000 1.052 20 V CA -2.218 60.159 62.300 0.130 0.000 0.885 20 V CB 2.068 33.996 31.823 0.174 0.000 0.999 20 V HN 0.478 nan 8.190 nan 0.000 0.424 21 P HA 0.181 nan 4.420 nan 0.000 0.272 21 P C 0.069 177.437 177.300 0.113 0.000 1.223 21 P CA -0.195 62.922 63.100 0.028 0.000 0.784 21 P CB 0.587 32.292 31.700 0.008 0.000 0.923 22 D N 0.192 120.628 120.400 0.060 0.000 2.351 22 D HA -0.178 4.460 4.640 -0.002 0.000 0.216 22 D C 0.320 176.633 176.300 0.022 0.000 0.968 22 D CA 1.113 55.216 54.000 0.172 0.000 0.899 22 D CB -0.733 40.144 40.800 0.128 0.000 0.907 22 D HN 0.335 nan 8.370 nan 0.000 0.514 23 D N -0.880 119.503 120.400 -0.028 0.000 2.593 23 D HA 0.131 4.770 4.640 -0.002 0.000 0.241 23 D C -0.323 175.999 176.300 0.037 0.000 1.257 23 D CA -0.511 53.384 54.000 -0.175 0.000 0.828 23 D CB -0.404 40.289 40.800 -0.177 0.000 1.049 23 D HN 0.376 nan 8.370 nan 0.000 0.490 24 E N 0.226 120.555 120.200 0.215 0.000 2.248 24 E HA 0.241 4.589 4.350 -0.002 0.000 0.267 24 E C -0.900 175.812 176.600 0.187 0.000 0.877 24 E CA -0.818 55.667 56.400 0.141 0.000 0.759 24 E CB 1.307 31.050 29.700 0.072 0.000 1.182 24 E HN -0.129 nan 8.360 nan 0.000 0.418 25 Y N 2.963 123.281 120.300 0.030 0.000 2.578 25 Y HA -0.004 4.545 4.550 -0.002 0.000 0.339 25 Y C 1.579 177.454 175.900 -0.041 0.000 1.231 25 Y CA 0.123 58.124 58.100 -0.165 0.000 1.461 25 Y CB 0.274 38.601 38.460 -0.221 0.000 1.323 25 Y HN 0.611 nan 8.280 nan 0.000 0.590 26 I N 1.355 122.016 120.570 0.151 0.000 2.208 26 I HA -0.327 3.842 4.170 -0.002 0.000 0.245 26 I C 2.198 178.361 176.117 0.077 0.000 1.097 26 I CA 1.165 62.526 61.300 0.102 0.000 1.363 26 I CB -0.249 37.790 38.000 0.065 0.000 1.051 26 I HN 0.602 nan 8.210 nan 0.000 0.413 27 L N 1.042 122.289 121.223 0.040 0.000 1.989 27 L HA -0.265 4.073 4.340 -0.002 0.000 0.211 27 L C 1.929 178.809 176.870 0.016 0.000 1.071 27 L CA 2.103 56.947 54.840 0.007 0.000 0.749 27 L CB -0.825 41.190 42.059 -0.073 0.000 0.890 27 L HN 0.184 nan 8.230 nan 0.000 0.431 28 D N 0.005 120.427 120.400 0.037 0.000 2.104 28 D HA -0.204 4.435 4.640 -0.002 0.000 0.194 28 D C 2.217 178.543 176.300 0.043 0.000 0.994 28 D CA 1.729 55.745 54.000 0.027 0.000 0.830 28 D CB -0.475 40.360 40.800 0.058 0.000 0.959 28 D HN 0.510 nan 8.370 nan 0.000 0.452 29 A N 0.870 123.733 122.820 0.071 0.000 1.902 29 A HA -0.048 4.270 4.320 -0.002 0.000 0.217 29 A C 2.306 179.949 177.584 0.098 0.000 1.181 29 A CA 2.368 54.452 52.037 0.079 0.000 0.623 29 A CB -0.867 18.191 19.000 0.097 0.000 0.818 29 A HN 0.244 nan 8.150 nan 0.000 0.443 30 A N -0.128 122.764 122.820 0.119 0.000 1.902 30 A HA -0.193 4.126 4.320 -0.002 0.000 0.217 30 A C 1.919 179.603 177.584 0.167 0.000 1.181 30 A CA 1.747 53.897 52.037 0.188 0.000 0.623 30 A CB -0.561 18.543 19.000 0.173 0.000 0.818 30 A HN 0.648 nan 8.150 nan 0.000 0.443 31 E N -0.319 119.939 120.200 0.096 0.000 2.072 31 E HA -0.189 4.159 4.350 -0.002 0.000 0.191 31 E C 1.985 178.596 176.600 0.019 0.000 0.985 31 E CA 1.293 57.728 56.400 0.059 0.000 0.801 31 E CB -0.201 29.516 29.700 0.028 0.000 0.750 31 E HN 0.733 nan 8.360 nan 0.000 0.452 32 E N 0.778 120.990 120.200 0.020 0.000 2.153 32 E HA -0.211 4.138 4.350 -0.002 0.000 0.194 32 E C 1.761 178.352 176.600 -0.016 0.000 0.988 32 E CA 0.932 57.333 56.400 0.002 0.000 0.811 32 E CB -0.004 29.703 29.700 0.012 0.000 0.746 32 E HN 0.285 nan 8.360 nan 0.000 0.466 33 Q N -0.962 118.838 119.800 0.001 0.000 2.444 33 Q HA 0.093 4.432 4.340 -0.002 0.000 0.206 33 Q C 0.827 176.689 176.000 -0.229 0.000 0.948 33 Q CA 0.442 56.223 55.803 -0.037 0.000 0.946 33 Q CB 0.950 29.728 28.738 0.067 0.000 1.027 33 Q HN 0.384 nan 8.270 nan 0.000 0.513 34 G N -0.197 108.460 108.800 -0.239 0.000 2.163 34 G HA2 -0.234 3.725 3.960 -0.002 0.000 0.213 34 G HA3 -0.234 3.725 3.960 -0.002 0.000 0.213 34 G C -0.672 173.884 174.900 -0.573 0.000 0.991 34 G CA -0.605 44.239 45.100 -0.427 0.000 0.653 34 G HN 0.261 nan 8.290 nan 0.000 0.518 35 Y N 1.533 121.820 120.300 -0.021 0.000 2.326 35 Y HA 0.515 5.063 4.550 -0.003 0.000 0.331 35 Y C -0.249 175.679 175.900 0.047 0.000 0.962 35 Y CA -1.573 56.519 58.100 -0.013 0.000 1.167 35 Y CB 1.342 39.791 38.460 -0.018 0.000 1.148 35 Y HN -0.015 nan 8.280 nan 0.000 0.463 36 D N 4.372 124.900 120.400 0.212 0.000 2.348 36 D HA 0.352 4.991 4.640 -0.002 0.000 0.253 36 D C -0.393 176.033 176.300 0.210 0.000 1.161 36 D CA 0.346 54.461 54.000 0.191 0.000 0.876 36 D CB 1.062 41.951 40.800 0.148 0.000 1.160 36 D HN 0.456 nan 8.370 nan 0.000 0.459 37 L N 3.388 124.728 121.223 0.195 0.000 2.341 37 L HA 0.433 4.772 4.340 -0.002 0.000 0.267 37 L C -2.196 174.733 176.870 0.098 0.000 1.009 37 L CA -2.054 52.848 54.840 0.102 0.000 0.819 37 L CB 2.090 44.187 42.059 0.063 0.000 1.323 37 L HN 0.125 nan 8.230 nan 0.000 0.425 38 P HA 0.271 nan 4.420 nan 0.000 0.269 38 P C -1.181 176.163 177.300 0.074 0.000 1.209 38 P CA 0.157 63.218 63.100 -0.065 0.000 0.776 38 P CB 0.375 31.989 31.700 -0.142 0.000 0.876 39 F N -1.695 118.212 119.950 -0.071 0.000 2.807 39 F HA 0.651 5.178 4.527 -0.001 0.000 0.316 39 F C 0.104 175.865 175.800 -0.065 0.000 1.162 39 F CA -0.694 57.261 58.000 -0.075 0.000 0.910 39 F CB 0.616 39.577 39.000 -0.065 0.000 1.314 39 F HN 0.272 nan 8.300 nan 0.000 0.454 40 S N -0.314 115.489 115.700 0.171 0.000 5.084 40 S HA 0.027 4.496 4.470 -0.002 0.000 0.156 40 S C 1.598 176.287 174.600 0.148 0.000 1.073 40 S CA 0.720 58.949 58.200 0.048 0.000 1.336 40 S CB -0.571 62.594 63.200 -0.059 0.000 1.919 40 S HN 1.403 nan 8.310 nan 0.000 0.624 41 C N 3.060 122.396 119.300 0.061 0.000 2.450 41 C HA 0.478 4.937 4.460 -0.002 0.000 0.279 41 C C 1.544 176.554 174.990 0.033 0.000 1.335 41 C CA 0.976 60.014 59.018 0.033 0.000 1.749 41 C CB -1.665 26.061 27.740 -0.023 0.000 1.963 41 C HN 0.792 nan 8.230 nan 0.000 0.501 42 R N -0.307 120.206 120.500 0.023 0.000 3.863 42 R HA -0.215 4.124 4.340 -0.002 0.000 0.313 42 R C 0.678 176.916 176.300 -0.104 0.000 1.202 42 R CA 0.703 56.760 56.100 -0.073 0.000 0.852 42 R CB -1.999 28.232 30.300 -0.116 0.000 1.292 42 R HN 0.846 nan 8.270 nan 0.000 0.519 43 A N -0.591 122.180 122.820 -0.081 0.000 2.603 43 A HA 0.514 4.832 4.320 -0.002 0.000 0.277 43 A C 1.242 178.777 177.584 -0.081 0.000 1.158 43 A CA 0.721 52.712 52.037 -0.077 0.000 0.962 43 A CB 0.853 19.837 19.000 -0.027 0.000 1.189 43 A HN 0.760 nan 8.150 nan 0.000 0.552 44 G N -1.193 107.545 108.800 -0.104 0.000 2.160 44 G HA2 0.035 3.994 3.960 -0.002 0.000 0.251 44 G HA3 0.035 3.994 3.960 -0.002 0.000 0.251 44 G C 0.653 175.555 174.900 0.003 0.000 1.008 44 G CA 0.394 45.451 45.100 -0.072 0.000 0.724 44 G HN 1.730 nan 8.290 nan 0.000 0.514 45 A N -1.047 121.763 122.820 -0.017 0.000 2.637 45 A HA 0.690 5.009 4.320 -0.002 0.000 0.293 45 A C 0.987 178.523 177.584 -0.081 0.000 1.216 45 A CA 1.104 53.170 52.037 0.048 0.000 0.956 45 A CB -0.386 18.647 19.000 0.054 0.000 1.174 45 A HN 2.079 nan 8.150 nan 0.000 0.525 46 C N -2.576 116.505 119.300 -0.365 0.000 3.292 46 C HA 0.786 5.245 4.460 -0.002 0.000 0.369 46 C C 1.135 175.405 174.990 -1.199 0.000 1.664 46 C CA 0.374 58.880 59.018 -0.853 0.000 1.204 46 C CB 1.094 28.610 27.740 -0.374 0.000 1.978 46 C HN 0.618 nan 8.230 nan 0.000 0.435 47 S N -0.892 114.244 115.700 -0.941 0.000 2.559 47 S HA 0.120 4.589 4.470 -0.002 0.000 0.226 47 S C 0.941 175.439 174.600 -0.169 0.000 1.000 47 S CA 0.770 58.691 58.200 -0.463 0.000 0.948 47 S CB -0.512 62.575 63.200 -0.188 0.000 0.870 47 S HN 0.925 nan 8.310 nan 0.000 0.497 48 T N 3.308 117.761 114.554 -0.169 0.000 2.720 48 T HA -0.110 4.239 4.350 -0.002 0.000 0.268 48 T C 1.768 176.432 174.700 -0.060 0.000 1.037 48 T CA 1.917 63.964 62.100 -0.088 0.000 1.144 48 T CB -0.606 68.211 68.868 -0.086 0.000 0.864 48 T HN 0.720 nan 8.240 nan 0.000 0.444 49 S N 1.060 116.727 115.700 -0.055 0.000 2.660 49 S HA 0.594 5.062 4.470 -0.002 0.000 0.227 49 S C 0.736 175.316 174.600 -0.034 0.000 0.948 49 S CA -0.471 57.707 58.200 -0.037 0.000 0.948 49 S CB -0.358 62.826 63.200 -0.026 0.000 0.779 49 S HN 0.568 nan 8.310 nan 0.000 0.487 50 A N 1.011 123.820 122.820 -0.018 0.000 2.540 50 A HA 0.590 4.909 4.320 -0.002 0.000 0.239 50 A C 0.764 178.392 177.584 0.073 0.000 1.061 50 A CA 0.310 52.371 52.037 0.041 0.000 0.758 50 A CB -0.268 18.761 19.000 0.049 0.000 0.991 50 A HN 0.700 nan 8.150 nan 0.000 0.502 51 G N 0.642 109.507 108.800 0.109 0.000 2.733 51 G HA2 0.583 4.542 3.960 -0.002 0.000 0.288 51 G HA3 0.583 4.542 3.960 -0.002 0.000 0.288 51 G C -1.068 173.891 174.900 0.099 0.000 1.373 51 G CA -0.698 44.456 45.100 0.092 0.000 0.895 51 G HN 0.783 nan 8.290 nan 0.000 0.479 52 K N 0.655 121.048 120.400 -0.011 0.000 2.463 52 K HA 0.489 4.808 4.320 -0.002 0.000 0.255 52 K C -0.429 176.078 176.600 -0.154 0.000 0.942 52 K CA -0.660 55.505 56.287 -0.203 0.000 0.814 52 K CB 1.474 33.767 32.500 -0.346 0.000 1.122 52 K HN 0.364 nan 8.250 nan 0.000 0.425 53 L N 4.527 125.651 121.223 -0.164 0.000 2.499 53 L HA 0.005 4.343 4.340 -0.002 0.000 0.273 53 L C 1.004 177.809 176.870 -0.109 0.000 1.195 53 L CA -0.189 54.585 54.840 -0.110 0.000 0.882 53 L CB 1.012 43.013 42.059 -0.097 0.000 1.133 53 L HN 0.611 nan 8.230 nan 0.000 0.483 54 V N 1.142 121.011 119.914 -0.076 0.000 2.581 54 V HA 0.078 4.196 4.120 -0.002 0.000 0.240 54 V C 0.599 176.660 176.094 -0.055 0.000 1.054 54 V CA 1.090 63.351 62.300 -0.065 0.000 1.076 54 V CB 0.723 32.516 31.823 -0.051 0.000 0.748 54 V HN 0.913 nan 8.190 nan 0.000 0.474 55 S N -1.737 113.933 115.700 -0.049 0.000 2.588 55 S HA 0.735 5.204 4.470 -0.002 0.000 0.269 55 S C -0.286 174.284 174.600 -0.049 0.000 1.157 55 S CA -0.123 58.050 58.200 -0.045 0.000 0.824 55 S CB 1.768 64.948 63.200 -0.034 0.000 1.126 55 S HN 1.590 nan 8.310 nan 0.000 0.464 56 G N 0.493 109.261 108.800 -0.054 0.000 2.712 56 G HA2 0.360 4.319 3.960 -0.002 0.000 0.683 56 G HA3 0.360 4.319 3.960 -0.002 0.000 0.683 56 G C -0.383 174.468 174.900 -0.081 0.000 1.320 56 G CA -0.099 44.956 45.100 -0.075 0.000 0.847 56 G HN 2.236 nan 8.290 nan 0.000 0.553 57 T N -2.843 111.644 114.554 -0.111 0.000 2.916 57 T HA 0.961 5.310 4.350 -0.002 0.000 0.292 57 T C 0.105 174.745 174.700 -0.100 0.000 1.055 57 T CA 0.053 62.098 62.100 -0.091 0.000 1.009 57 T CB 1.887 70.705 68.868 -0.084 0.000 1.118 57 T HN 2.358 nan 8.240 nan 0.000 0.497 58 V N -1.514 118.372 119.914 -0.046 0.000 3.130 58 V HA 0.838 4.957 4.120 -0.002 0.000 0.310 58 V C -1.759 174.357 176.094 0.037 0.000 1.158 58 V CA -1.034 61.263 62.300 -0.006 0.000 1.029 58 V CB 2.077 33.907 31.823 0.011 0.000 1.057 58 V HN 1.030 nan 8.190 nan 0.000 0.436 59 D N 2.275 122.740 120.400 0.108 0.000 2.414 59 D HA 0.408 5.046 4.640 -0.002 0.000 0.232 59 D C 0.090 176.490 176.300 0.166 0.000 1.070 59 D CA -0.140 53.949 54.000 0.148 0.000 0.839 59 D CB 1.676 42.603 40.800 0.213 0.000 1.079 59 D HN 0.858 nan 8.370 nan 0.000 0.521 60 Q N 1.942 121.797 119.800 0.091 0.000 2.182 60 Q HA 0.157 4.495 4.340 -0.002 0.000 0.305 60 Q C 0.668 176.698 176.000 0.050 0.000 0.880 60 Q CA -0.440 55.389 55.803 0.042 0.000 1.131 60 Q CB 0.331 29.070 28.738 0.000 0.000 1.237 60 Q HN 0.270 nan 8.270 nan 0.000 0.447 61 S N 0.146 115.904 115.700 0.096 0.000 2.440 61 S HA -0.212 4.257 4.470 -0.002 0.000 0.240 61 S C 0.967 175.609 174.600 0.070 0.000 1.014 61 S CA 1.545 59.795 58.200 0.084 0.000 0.980 61 S CB -0.193 63.065 63.200 0.096 0.000 0.775 61 S HN 0.460 nan 8.310 nan 0.000 0.499 62 D N 1.352 121.792 120.400 0.067 0.000 2.355 62 D HA 0.047 4.686 4.640 -0.002 0.000 0.218 62 D C 0.948 177.251 176.300 0.006 0.000 1.004 62 D CA 0.391 54.416 54.000 0.043 0.000 0.880 62 D CB -0.211 40.616 40.800 0.045 0.000 0.911 62 D HN 0.848 nan 8.370 nan 0.000 0.528 63 Q N 0.786 120.584 119.800 -0.004 0.000 2.421 63 Q HA 0.187 4.526 4.340 -0.002 0.000 0.255 63 Q C 0.600 176.622 176.000 0.035 0.000 1.013 63 Q CA 0.143 55.949 55.803 0.006 0.000 0.895 63 Q CB 1.027 29.770 28.738 0.007 0.000 1.271 63 Q HN -0.086 nan 8.270 nan 0.000 0.460 64 S N 0.726 116.465 115.700 0.065 0.000 2.911 64 S HA 0.149 4.618 4.470 -0.002 0.000 0.261 64 S C 0.381 175.034 174.600 0.089 0.000 1.021 64 S CA -0.380 57.857 58.200 0.061 0.000 1.222 64 S CB -0.421 62.812 63.200 0.054 0.000 1.171 64 S HN 0.609 nan 8.310 nan 0.000 0.669 65 F N 2.623 122.557 119.950 -0.027 0.000 2.374 65 F HA 0.524 5.050 4.527 -0.002 0.000 0.291 65 F C 0.394 176.166 175.800 -0.047 0.000 1.084 65 F CA -0.069 57.912 58.000 -0.032 0.000 1.413 65 F CB 0.132 39.114 39.000 -0.031 0.000 1.099 65 F HN 0.079 nan 8.300 nan 0.000 0.534 66 L N 1.724 122.960 121.223 0.023 0.000 2.397 66 L HA 0.190 4.529 4.340 -0.002 0.000 0.271 66 L C -0.136 176.663 176.870 -0.119 0.000 1.148 66 L CA -0.808 53.992 54.840 -0.068 0.000 0.825 66 L CB 0.367 42.445 42.059 0.032 0.000 1.117 66 L HN 0.188 nan 8.230 nan 0.000 0.456 67 D N -0.079 120.229 120.400 -0.153 0.000 2.451 67 D HA 0.030 4.669 4.640 -0.002 0.000 0.259 67 D C 0.711 176.977 176.300 -0.057 0.000 1.201 67 D CA -0.541 53.389 54.000 -0.116 0.000 1.028 67 D CB 0.512 41.231 40.800 -0.134 0.000 1.095 67 D HN 0.628 nan 8.370 nan 0.000 0.539 68 D N -0.352 120.022 120.400 -0.043 0.000 2.178 68 D HA -0.222 4.417 4.640 -0.002 0.000 0.201 68 D C 0.698 176.993 176.300 -0.008 0.000 0.980 68 D CA 0.944 54.932 54.000 -0.020 0.000 0.842 68 D CB -0.249 40.540 40.800 -0.018 0.000 0.948 68 D HN 0.373 nan 8.370 nan 0.000 0.472 69 D N 0.876 121.265 120.400 -0.017 0.000 2.123 69 D HA -0.110 4.529 4.640 -0.002 0.000 0.200 69 D C 2.281 178.599 176.300 0.030 0.000 0.976 69 D CA 0.708 54.707 54.000 -0.001 0.000 0.831 69 D CB -0.213 40.578 40.800 -0.015 0.000 0.974 69 D HN 0.380 nan 8.370 nan 0.000 0.469 70 Q N 0.228 120.038 119.800 0.016 0.000 2.084 70 Q HA -0.096 4.243 4.340 -0.002 0.000 0.202 70 Q C 2.435 178.536 176.000 0.169 0.000 0.978 70 Q CA 0.860 56.712 55.803 0.082 0.000 0.844 70 Q CB -0.023 28.691 28.738 -0.040 0.000 0.898 70 Q HN 0.308 nan 8.270 nan 0.000 0.426 71 I N 0.323 120.942 120.570 0.082 0.000 2.226 71 I HA -0.273 3.896 4.170 -0.002 0.000 0.245 71 I C 2.289 178.437 176.117 0.053 0.000 1.100 71 I CA 1.148 62.490 61.300 0.071 0.000 1.374 71 I CB -0.135 37.886 38.000 0.036 0.000 1.057 71 I HN 0.229 nan 8.210 nan 0.000 0.413 72 E N 0.982 121.206 120.200 0.040 0.000 2.118 72 E HA -0.229 4.120 4.350 -0.002 0.000 0.195 72 E C 2.128 178.739 176.600 0.018 0.000 0.992 72 E CA 1.353 57.766 56.400 0.022 0.000 0.804 72 E CB -0.083 29.627 29.700 0.016 0.000 0.741 72 E HN 0.494 nan 8.360 nan 0.000 0.458 73 A N -0.605 122.247 122.820 0.053 0.000 2.209 73 A HA 0.149 4.468 4.320 -0.002 0.000 0.212 73 A C 1.728 179.247 177.584 -0.109 0.000 1.158 73 A CA 1.139 53.191 52.037 0.025 0.000 0.742 73 A CB -0.477 18.614 19.000 0.152 0.000 0.790 73 A HN 0.478 nan 8.150 nan 0.000 0.472 74 G N -3.024 105.726 108.800 -0.084 0.000 2.163 74 G HA2 -0.234 3.725 3.960 -0.002 0.000 0.213 74 G HA3 -0.234 3.725 3.960 -0.002 0.000 0.213 74 G C -0.063 174.698 174.900 -0.230 0.000 0.991 74 G CA -0.002 44.995 45.100 -0.171 0.000 0.653 74 G HN 0.379 nan 8.290 nan 0.000 0.518 75 Y N -0.093 120.200 120.300 -0.012 0.000 2.346 75 Y HA 0.513 5.062 4.550 -0.002 0.000 0.330 75 Y C 0.835 176.730 175.900 -0.008 0.000 1.178 75 Y CA -0.254 57.840 58.100 -0.009 0.000 1.331 75 Y CB 1.472 39.928 38.460 -0.008 0.000 1.253 75 Y HN 0.091 nan 8.280 nan 0.000 0.529 76 V N 4.365 124.371 119.914 0.154 0.000 2.841 76 V HA 0.334 4.453 4.120 -0.002 0.000 0.310 76 V C -0.654 175.473 176.094 0.056 0.000 1.090 76 V CA -1.193 61.150 62.300 0.072 0.000 0.930 76 V CB 2.227 34.062 31.823 0.020 0.000 1.014 76 V HN 0.516 nan 8.190 nan 0.000 0.425 77 L N 3.602 124.833 121.223 0.012 0.000 2.272 77 L HA 0.270 4.609 4.340 -0.002 0.000 0.284 77 L C 1.746 178.564 176.870 -0.086 0.000 1.045 77 L CA -0.233 54.590 54.840 -0.029 0.000 0.842 77 L CB 1.434 43.472 42.059 -0.035 0.000 1.224 77 L HN 0.987 nan 8.230 nan 0.000 0.430 78 T N -2.900 111.614 114.554 -0.067 0.000 2.849 78 T HA -0.226 4.123 4.350 -0.002 0.000 0.270 78 T C 1.758 176.366 174.700 -0.154 0.000 1.066 78 T CA 1.349 63.400 62.100 -0.081 0.000 1.130 78 T CB -0.571 68.274 68.868 -0.038 0.000 0.864 78 T HN 0.827 nan 8.240 nan 0.000 0.481 79 C N 1.565 120.746 119.300 -0.199 0.000 2.437 79 C HA 0.361 4.820 4.460 -0.002 0.000 0.283 79 C C 1.940 176.506 174.990 -0.706 0.000 1.424 79 C CA -0.079 58.748 59.018 -0.318 0.000 1.782 79 C CB -1.705 25.891 27.740 -0.241 0.000 1.833 79 C HN 0.596 nan 8.230 nan 0.000 0.532 80 V N -2.523 116.976 119.914 -0.693 0.000 3.111 80 V HA 0.698 4.816 4.120 -0.002 0.000 0.343 80 V C 0.432 176.143 176.094 -0.638 0.000 1.417 80 V CA 0.220 61.840 62.300 -1.132 0.000 1.142 80 V CB -1.052 30.392 31.823 -0.632 0.000 1.114 80 V HN 0.542 nan 8.190 nan 0.000 0.520 81 A N 0.324 122.924 122.820 -0.366 0.000 2.276 81 A HA 0.852 5.171 4.320 -0.002 0.000 0.316 81 A C -1.146 176.424 177.584 -0.024 0.000 1.229 81 A CA -0.423 51.536 52.037 -0.130 0.000 0.851 81 A CB 0.591 19.554 19.000 -0.062 0.000 1.165 81 A HN 0.420 nan 8.150 nan 0.000 0.513 82 Y N 3.137 123.553 120.300 0.193 0.000 2.342 82 Y HA 0.456 5.005 4.550 -0.002 0.000 0.334 82 Y C -1.995 173.948 175.900 0.072 0.000 1.067 82 Y CA -2.501 55.696 58.100 0.161 0.000 1.128 82 Y CB 1.419 39.956 38.460 0.128 0.000 1.200 82 Y HN 0.487 nan 8.280 nan 0.000 0.464 83 P HA 0.120 nan 4.420 nan 0.000 0.279 83 P C 0.256 177.459 177.300 -0.162 0.000 1.239 83 P CA -0.291 62.812 63.100 0.005 0.000 0.789 83 P CB 1.267 32.987 31.700 0.034 0.000 0.933 84 T N -2.299 112.005 114.554 -0.416 0.000 3.040 84 T HA 0.330 4.678 4.350 -0.002 0.000 0.266 84 T C 0.432 174.627 174.700 -0.841 0.000 1.005 84 T CA -0.093 61.736 62.100 -0.452 0.000 0.906 84 T CB -0.376 68.404 68.868 -0.147 0.000 1.082 84 T HN 0.627 nan 8.240 nan 0.000 0.531 85 S N -0.248 114.707 115.700 -1.242 0.000 2.643 85 S HA 0.425 4.894 4.470 -0.002 0.000 0.266 85 S C -2.184 172.059 174.600 -0.594 0.000 1.130 85 S CA -0.996 56.681 58.200 -0.873 0.000 0.817 85 S CB 0.612 63.623 63.200 -0.314 0.000 1.107 85 S HN 0.001 nan 8.310 nan 0.000 0.471 86 D N 0.478 120.816 120.400 -0.103 0.000 2.443 86 D HA 0.509 5.148 4.640 -0.002 0.000 0.239 86 D C -0.384 175.891 176.300 -0.041 0.000 1.136 86 D CA 0.392 54.416 54.000 0.040 0.000 0.879 86 D CB 1.013 41.865 40.800 0.088 0.000 1.195 86 D HN 0.502 nan 8.370 nan 0.000 0.443 87 V N 2.041 121.949 119.914 -0.011 0.000 2.876 87 V HA 0.379 4.498 4.120 -0.002 0.000 0.312 87 V C -0.282 175.807 176.094 -0.009 0.000 1.085 87 V CA -0.841 61.442 62.300 -0.029 0.000 0.945 87 V CB 2.524 34.323 31.823 -0.040 0.000 1.017 87 V HN 0.237 nan 8.190 nan 0.000 0.428 88 V N 5.354 125.255 119.914 -0.022 0.000 2.409 88 V HA 0.615 4.733 4.120 -0.002 0.000 0.291 88 V C -0.473 175.602 176.094 -0.031 0.000 1.020 88 V CA -0.436 61.851 62.300 -0.022 0.000 0.848 88 V CB 1.579 33.387 31.823 -0.024 0.000 0.990 88 V HN 0.730 nan 8.190 nan 0.000 0.430 89 I N 3.663 124.218 120.570 -0.025 0.000 2.686 89 I HA 0.531 4.700 4.170 -0.002 0.000 0.295 89 I C -0.587 175.520 176.117 -0.018 0.000 1.114 89 I CA -0.437 60.847 61.300 -0.027 0.000 1.038 89 I CB 2.394 40.384 38.000 -0.017 0.000 1.238 89 I HN 0.635 nan 8.210 nan 0.000 0.420 90 Q N 5.410 125.199 119.800 -0.019 0.000 2.274 90 Q HA 0.357 4.696 4.340 -0.002 0.000 0.256 90 Q C -0.165 175.863 176.000 0.047 0.000 0.927 90 Q CA -0.608 55.199 55.803 0.007 0.000 0.939 90 Q CB 1.553 30.289 28.738 -0.002 0.000 1.201 90 Q HN 0.736 nan 8.270 nan 0.000 0.426 91 T N -1.821 112.793 114.554 0.100 0.000 2.884 91 T HA 0.247 4.596 4.350 -0.002 0.000 0.277 91 T C -0.081 174.772 174.700 0.254 0.000 0.976 91 T CA -0.622 61.565 62.100 0.145 0.000 0.956 91 T CB 0.405 69.392 68.868 0.198 0.000 1.113 91 T HN 0.833 nan 8.240 nan 0.000 0.554 92 H N -0.925 118.175 119.070 0.051 0.000 2.692 92 H HA -0.071 4.484 4.556 -0.002 0.000 0.316 92 H C 0.178 175.546 175.328 0.067 0.000 1.176 92 H CA 0.598 56.677 56.048 0.052 0.000 1.142 92 H CB -1.464 28.322 29.762 0.040 0.000 1.475 92 H HN 0.386 nan 8.280 nan 0.000 0.423 93 K N 0.432 120.928 120.400 0.161 0.000 2.397 93 K HA 0.045 4.364 4.320 -0.002 0.000 0.202 93 K C 1.750 178.430 176.600 0.135 0.000 1.022 93 K CA 0.611 57.007 56.287 0.182 0.000 1.141 93 K CB 0.420 33.087 32.500 0.278 0.000 0.857 93 K HN 0.722 nan 8.250 nan 0.000 0.514 94 E N 1.913 122.176 120.200 0.106 0.000 2.147 94 E HA -0.255 4.094 4.350 -0.002 0.000 0.199 94 E C 1.450 178.153 176.600 0.171 0.000 1.005 94 E CA 1.426 57.888 56.400 0.103 0.000 0.810 94 E CB 0.143 29.899 29.700 0.095 0.000 0.736 94 E HN 0.308 nan 8.360 nan 0.000 0.460 95 E N 0.026 120.326 120.200 0.166 0.000 2.118 95 E HA -0.214 4.134 4.350 -0.002 0.000 0.195 95 E C 1.430 178.127 176.600 0.161 0.000 0.992 95 E CA 1.497 58.014 56.400 0.194 0.000 0.804 95 E CB -0.059 29.715 29.700 0.123 0.000 0.741 95 E HN 0.384 nan 8.360 nan 0.000 0.458 96 D N -0.019 120.422 120.400 0.068 0.000 2.351 96 D HA -0.106 4.533 4.640 -0.002 0.000 0.216 96 D C 0.975 177.132 176.300 -0.237 0.000 0.968 96 D CA 0.605 54.590 54.000 -0.024 0.000 0.899 96 D CB -0.025 40.809 40.800 0.057 0.000 0.907 96 D HN 0.222 nan 8.370 nan 0.000 0.514 97 L N -0.090 120.927 121.223 -0.344 0.000 2.737 97 L HA 0.171 4.509 4.340 -0.002 0.000 0.236 97 L C -0.459 175.742 176.870 -1.116 0.000 1.219 97 L CA -0.122 54.302 54.840 -0.694 0.000 1.021 97 L CB -0.371 41.281 42.059 -0.679 0.000 1.291 97 L HN -0.081 nan 8.230 nan 0.000 0.470 98 Y N 0.000 120.271 120.300 -0.048 0.000 2.660 98 Y HA 0.000 4.549 4.550 -0.001 0.000 0.201 98 Y CA 0.000 58.088 58.100 -0.021 0.000 1.940 98 Y CB 0.000 38.458 38.460 -0.004 0.000 1.050 98 Y HN 0.000 nan 8.280 nan 0.000 0.758