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 1g8z_1_F DATA FIRST_RESID 1 DATA SEQUENCE TPQNITDLcA EYHNTQIHTL NDKIFSYTES LAGKREMAII TFKNGATFQV DATA SEQUENCE EVPGSQAIDS QKKAIERMKD TLRIAYLTEA KVEKLcVWNN KTPHAIAAIS DATA SEQUENCE MAN 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 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.698 174.700 -0.003 0.000 1.109 1 T CA 0.000 62.099 62.100 -0.001 0.000 1.349 1 T CB 0.000 68.870 68.868 0.004 0.000 0.612 2 P HA 0.350 nan 4.420 nan 0.000 0.272 2 P C -0.257 177.043 177.300 -0.000 0.000 1.223 2 P CA -0.281 62.817 63.100 -0.002 0.000 0.784 2 P CB 1.127 32.829 31.700 0.004 0.000 0.923 3 Q N 0.376 120.173 119.800 -0.004 0.000 2.189 3 Q HA 0.122 4.464 4.340 0.003 0.000 0.223 3 Q C -0.218 175.778 176.000 -0.007 0.000 0.828 3 Q CA -0.139 55.662 55.803 -0.004 0.000 0.967 3 Q CB 0.268 29.002 28.738 -0.006 0.000 1.139 3 Q HN 0.651 nan 8.270 nan 0.000 0.497 4 N N -1.912 116.783 118.700 -0.009 0.000 2.591 4 N HA 0.163 4.905 4.740 0.003 0.000 0.263 4 N C -0.136 175.364 175.510 -0.017 0.000 1.308 4 N CA -0.682 52.360 53.050 -0.013 0.000 0.837 4 N CB 0.400 38.877 38.487 -0.015 0.000 1.548 4 N HN -0.087 nan 8.380 nan 0.000 0.493 5 I N -0.120 120.435 120.570 -0.025 0.000 2.335 5 I HA -0.245 3.926 4.170 0.003 0.000 0.251 5 I C 1.056 177.149 176.117 -0.041 0.000 1.129 5 I CA 1.585 62.862 61.300 -0.037 0.000 1.402 5 I CB -0.051 37.919 38.000 -0.050 0.000 1.069 5 I HN 0.752 nan 8.210 nan 0.000 0.424 6 T N 0.364 114.897 114.554 -0.036 0.000 2.737 6 T HA -0.162 4.190 4.350 0.003 0.000 0.265 6 T C 1.446 176.128 174.700 -0.029 0.000 1.038 6 T CA 1.647 63.724 62.100 -0.038 0.000 1.144 6 T CB -0.260 68.588 68.868 -0.035 0.000 0.866 6 T HN 0.369 nan 8.240 nan 0.000 0.434 7 D N 0.882 121.268 120.400 -0.023 0.000 2.144 7 D HA 0.006 4.648 4.640 0.003 0.000 0.200 7 D C 2.043 178.338 176.300 -0.008 0.000 0.978 7 D CA 0.425 54.413 54.000 -0.020 0.000 0.833 7 D CB -0.450 40.339 40.800 -0.019 0.000 0.961 7 D HN 0.243 nan 8.370 nan 0.000 0.470 8 L N 0.044 121.272 121.223 0.008 0.000 2.017 8 L HA -0.192 4.150 4.340 0.003 0.000 0.208 8 L C 2.443 179.381 176.870 0.114 0.000 1.073 8 L CA 1.402 56.278 54.840 0.059 0.000 0.745 8 L CB -0.306 41.781 42.059 0.047 0.000 0.894 8 L HN 0.100 nan 8.230 nan 0.000 0.432 9 c N 0.072 118.691 118.600 0.032 0.000 2.413 9 c HA -0.133 4.438 4.570 0.003 0.000 0.277 9 c C 2.935 177.063 174.090 0.063 0.000 1.265 9 c CA 0.872 57.205 56.329 0.006 0.000 1.752 9 c CB -1.163 41.298 42.510 -0.082 0.000 1.998 9 c HN 0.689 nan 8.230 nan 0.000 0.489 10 A N -0.573 122.254 122.820 0.011 0.000 2.209 10 A HA -0.053 4.269 4.320 0.003 0.000 0.212 10 A C 1.889 179.426 177.584 -0.079 0.000 1.158 10 A CA 0.974 52.994 52.037 -0.027 0.000 0.742 10 A CB -0.542 18.435 19.000 -0.039 0.000 0.790 10 A HN 0.792 nan 8.150 nan 0.000 0.472 11 E N -1.505 118.633 120.200 -0.104 0.000 2.427 11 E HA -0.007 4.345 4.350 0.003 0.000 0.196 11 E C -0.724 175.519 176.600 -0.595 0.000 1.028 11 E CA 0.239 56.432 56.400 -0.345 0.000 0.864 11 E CB 0.040 29.489 29.700 -0.418 0.000 0.813 11 E HN 0.779 nan 8.360 nan 0.000 0.514 12 Y N -0.640 119.598 120.300 -0.103 0.000 2.487 12 Y HA 0.299 4.853 4.550 0.006 0.000 0.337 12 Y C 0.157 175.993 175.900 -0.107 0.000 1.076 12 Y CA -1.017 57.051 58.100 -0.052 0.000 1.115 12 Y CB 0.937 39.448 38.460 0.086 0.000 1.235 12 Y HN -0.102 nan 8.280 nan 0.000 0.468 13 H N 0.231 119.460 119.070 0.265 0.000 2.551 13 H HA 0.207 4.763 4.556 -0.001 0.000 0.358 13 H C -0.275 175.205 175.328 0.254 0.000 1.151 13 H CA -0.107 56.056 56.048 0.191 0.000 1.374 13 H CB 0.263 30.106 29.762 0.135 0.000 1.473 13 H HN 0.659 nan 8.280 nan 0.000 0.574 14 N N -0.206 118.677 118.700 0.306 0.000 2.738 14 N HA -0.190 4.552 4.740 0.003 0.000 0.249 14 N C -1.062 174.571 175.510 0.205 0.000 1.047 14 N CA 0.769 53.957 53.050 0.230 0.000 0.707 14 N CB -0.903 37.732 38.487 0.247 0.000 0.937 14 N HN 0.720 nan 8.380 nan 0.000 0.545 15 T N -2.445 112.161 114.554 0.087 0.000 2.916 15 T HA 0.705 5.057 4.350 0.003 0.000 0.292 15 T C -0.673 173.988 174.700 -0.065 0.000 1.064 15 T CA -0.953 61.105 62.100 -0.069 0.000 1.011 15 T CB 2.873 71.630 68.868 -0.186 0.000 1.152 15 T HN 0.317 nan 8.240 nan 0.000 0.510 16 Q N 0.557 120.297 119.800 -0.100 0.000 2.522 16 Q HA 0.574 4.915 4.340 0.003 0.000 0.285 16 Q C -1.779 174.171 176.000 -0.084 0.000 0.982 16 Q CA -1.212 54.537 55.803 -0.089 0.000 0.805 16 Q CB 1.571 30.249 28.738 -0.101 0.000 1.457 16 Q HN 0.561 nan 8.270 nan 0.000 0.394 17 I N 2.138 122.647 120.570 -0.102 0.000 2.385 17 I HA 0.361 4.533 4.170 0.003 0.000 0.294 17 I C -0.668 175.379 176.117 -0.116 0.000 0.988 17 I CA -0.443 60.808 61.300 -0.082 0.000 1.265 17 I CB 0.983 38.935 38.000 -0.080 0.000 1.388 17 I HN 0.700 nan 8.210 nan 0.000 0.480 18 H N 2.913 121.929 119.070 -0.091 0.000 2.466 18 H HA 0.408 4.965 4.556 0.003 0.000 0.338 18 H C -0.391 174.865 175.328 -0.119 0.000 1.091 18 H CA -0.269 55.739 56.048 -0.066 0.000 1.207 18 H CB 1.511 31.257 29.762 -0.027 0.000 1.466 18 H HN 0.377 nan 8.280 nan 0.000 0.493 19 T N 5.459 120.018 114.554 0.008 0.000 2.801 19 T HA 0.135 4.486 4.350 0.003 0.000 0.306 19 T C 0.742 175.401 174.700 -0.067 0.000 1.020 19 T CA -0.585 61.490 62.100 -0.042 0.000 0.948 19 T CB 0.548 69.394 68.868 -0.038 0.000 0.962 19 T HN 0.270 nan 8.240 nan 0.000 0.465 20 L N 2.019 123.156 121.223 -0.143 0.000 2.269 20 L HA 0.258 4.600 4.340 0.003 0.000 0.200 20 L C 1.012 177.820 176.870 -0.103 0.000 1.069 20 L CA 0.703 55.408 54.840 -0.225 0.000 0.804 20 L CB -1.107 40.597 42.059 -0.592 0.000 0.987 20 L HN 0.650 nan 8.230 nan 0.000 0.468 21 N N 2.105 120.769 118.700 -0.060 0.000 2.688 21 N HA -0.216 4.526 4.740 0.003 0.000 0.258 21 N C -0.389 175.143 175.510 0.037 0.000 1.016 21 N CA 1.045 54.093 53.050 -0.004 0.000 0.747 21 N CB -0.888 37.597 38.487 -0.003 0.000 0.895 21 N HN 0.477 nan 8.380 nan 0.000 0.543 22 D N -0.725 119.728 120.400 0.088 0.000 2.683 22 D HA 0.214 4.855 4.640 0.003 0.000 0.246 22 D C -0.852 175.635 176.300 0.311 0.000 1.238 22 D CA -0.669 53.439 54.000 0.180 0.000 0.759 22 D CB 0.999 41.928 40.800 0.216 0.000 1.349 22 D HN 0.205 nan 8.370 nan 0.000 0.426 23 K N 1.054 121.614 120.400 0.267 0.000 2.138 23 K HA 0.500 4.822 4.320 0.003 0.000 0.251 23 K C 0.231 176.993 176.600 0.269 0.000 1.015 23 K CA -0.622 55.806 56.287 0.235 0.000 0.917 23 K CB 0.856 33.428 32.500 0.120 0.000 1.021 23 K HN 0.358 nan 8.250 nan 0.000 0.485 24 I N 1.964 122.607 120.570 0.122 0.000 2.588 24 I HA -0.049 4.123 4.170 0.003 0.000 0.283 24 I C 0.773 176.978 176.117 0.146 0.000 1.119 24 I CA -0.139 61.087 61.300 -0.125 0.000 1.419 24 I CB 0.324 38.338 38.000 0.023 0.000 1.394 24 I HN 0.684 nan 8.210 nan 0.000 0.562 25 F N 4.799 124.684 119.950 -0.109 0.000 2.317 25 F HA 0.055 4.583 4.527 0.003 0.000 0.293 25 F C 1.129 176.994 175.800 0.109 0.000 1.085 25 F CA 0.373 58.401 58.000 0.048 0.000 1.390 25 F CB 0.365 39.366 39.000 0.002 0.000 1.077 25 F HN 0.522 nan 8.300 nan 0.000 0.517 26 S N -1.331 114.367 115.700 -0.003 0.000 2.550 26 S HA 0.433 4.905 4.470 0.003 0.000 0.270 26 S C -1.685 172.680 174.600 -0.393 0.000 1.145 26 S CA -0.606 57.430 58.200 -0.274 0.000 0.852 26 S CB 1.704 64.812 63.200 -0.154 0.000 1.119 26 S HN 0.204 nan 8.310 nan 0.000 0.465 27 Y N 1.022 120.877 120.300 -0.742 0.000 2.373 27 Y HA 0.658 5.209 4.550 0.003 0.000 0.336 27 Y C -1.060 174.642 175.900 -0.331 0.000 0.979 27 Y CA -0.135 57.633 58.100 -0.553 0.000 1.080 27 Y CB 2.155 40.182 38.460 -0.721 0.000 1.190 27 Y HN 0.891 nan 8.280 nan 0.000 0.446 28 T N 6.336 120.432 114.554 -0.765 0.000 2.861 28 T HA 0.383 4.734 4.350 0.003 0.000 0.287 28 T C -1.532 172.765 174.700 -0.672 0.000 1.003 28 T CA -0.794 60.992 62.100 -0.523 0.000 0.977 28 T CB 1.546 70.239 68.868 -0.292 0.000 0.996 28 T HN 0.683 nan 8.240 nan 0.000 0.448 29 E N 1.499 121.474 120.200 -0.375 0.000 2.275 29 E HA 0.560 4.912 4.350 0.003 0.000 0.270 29 E C -1.500 175.040 176.600 -0.100 0.000 0.882 29 E CA -0.568 55.694 56.400 -0.230 0.000 0.758 29 E CB 1.713 31.376 29.700 -0.061 0.000 1.195 29 E HN 0.520 nan 8.360 nan 0.000 0.419 30 S N 3.384 119.039 115.700 -0.076 0.000 2.521 30 S HA 0.392 4.864 4.470 0.003 0.000 0.295 30 S C -0.048 174.539 174.600 -0.022 0.000 1.098 30 S CA -0.694 57.479 58.200 -0.044 0.000 0.999 30 S CB 0.870 64.039 63.200 -0.051 0.000 1.034 30 S HN 0.534 nan 8.310 nan 0.000 0.483 31 L N 2.842 124.058 121.223 -0.012 0.000 2.808 31 L HA 0.711 5.052 4.340 0.003 0.000 0.246 31 L C 0.774 177.640 176.870 -0.006 0.000 1.153 31 L CA -0.322 54.516 54.840 -0.004 0.000 0.956 31 L CB -0.522 41.538 42.059 0.003 0.000 1.270 31 L HN 0.541 nan 8.230 nan 0.000 0.528 32 A N 1.013 123.826 122.820 -0.011 0.000 2.511 32 A HA 0.520 4.841 4.320 0.003 0.000 0.242 32 A C 1.092 178.670 177.584 -0.009 0.000 1.069 32 A CA 0.231 52.261 52.037 -0.011 0.000 0.763 32 A CB -0.393 18.599 19.000 -0.014 0.000 1.001 32 A HN 0.454 nan 8.150 nan 0.000 0.498 33 G N 1.051 109.847 108.800 -0.007 0.000 2.097 33 G HA2 0.280 4.242 3.960 0.003 0.000 0.256 33 G HA3 0.280 4.242 3.960 0.003 0.000 0.256 33 G C 0.582 175.478 174.900 -0.008 0.000 1.082 33 G CA 0.691 45.787 45.100 -0.006 0.000 0.956 33 G HN 1.059 nan 8.290 nan 0.000 0.420 34 K N 0.362 120.758 120.400 -0.007 0.000 3.512 34 K HA -0.146 4.175 4.320 0.003 0.000 0.309 34 K C 0.952 177.547 176.600 -0.009 0.000 1.350 34 K CA 1.150 57.432 56.287 -0.008 0.000 0.960 34 K CB -0.524 31.971 32.500 -0.008 0.000 1.290 34 K HN 0.497 nan 8.250 nan 0.000 0.454 35 R N 0.874 121.367 120.500 -0.011 0.000 2.734 35 R HA 0.087 4.429 4.340 0.003 0.000 0.395 35 R C -1.028 175.263 176.300 -0.015 0.000 1.096 35 R CA -0.199 55.893 56.100 -0.014 0.000 1.071 35 R CB 0.664 30.953 30.300 -0.019 0.000 1.348 35 R HN 0.168 nan 8.270 nan 0.000 0.600 36 E N 2.539 122.734 120.200 -0.009 0.000 1.775 36 E HA 0.093 4.445 4.350 0.003 0.000 0.266 36 E C 0.580 177.177 176.600 -0.005 0.000 1.191 36 E CA 0.239 56.636 56.400 -0.005 0.000 1.048 36 E CB 0.188 29.889 29.700 0.002 0.000 1.081 36 E HN 0.300 nan 8.360 nan 0.000 0.434 37 M N -0.681 118.908 119.600 -0.018 0.000 2.755 37 M HA 0.866 5.347 4.480 0.003 0.000 0.273 37 M C -1.574 174.687 176.300 -0.065 0.000 1.278 37 M CA -1.228 54.058 55.300 -0.024 0.000 0.819 37 M CB 1.998 34.584 32.600 -0.023 0.000 1.694 37 M HN 0.122 nan 8.290 nan 0.000 0.460 38 A N 1.526 124.302 122.820 -0.073 0.000 2.449 38 A HA 0.876 5.198 4.320 0.003 0.000 0.302 38 A C -1.480 176.015 177.584 -0.149 0.000 1.048 38 A CA -0.721 51.208 52.037 -0.180 0.000 0.708 38 A CB 1.487 20.413 19.000 -0.122 0.000 1.274 38 A HN 0.836 nan 8.150 nan 0.000 0.410 39 I N 2.916 123.337 120.570 -0.248 0.000 2.498 39 I HA 0.520 4.692 4.170 0.003 0.000 0.290 39 I C -0.497 175.501 176.117 -0.199 0.000 1.032 39 I CA -0.618 60.590 61.300 -0.154 0.000 1.073 39 I CB 1.917 39.835 38.000 -0.137 0.000 1.251 39 I HN 0.736 nan 8.210 nan 0.000 0.426 40 I N 2.269 122.803 120.570 -0.060 0.000 2.846 40 I HA 0.857 5.029 4.170 0.003 0.000 0.307 40 I C -0.303 175.787 176.117 -0.044 0.000 1.053 40 I CA -0.409 60.852 61.300 -0.065 0.000 1.050 40 I CB 2.402 40.403 38.000 0.002 0.000 1.239 40 I HN 0.589 nan 8.210 nan 0.000 0.439 41 T N 0.135 114.620 114.554 -0.116 0.000 2.896 41 T HA 0.690 5.042 4.350 0.003 0.000 0.297 41 T C -0.984 173.596 174.700 -0.200 0.000 1.108 41 T CA -0.547 61.523 62.100 -0.051 0.000 1.004 41 T CB 1.620 70.513 68.868 0.041 0.000 1.159 41 T HN 0.451 nan 8.240 nan 0.000 0.499 42 F N 1.051 121.070 119.950 0.115 0.000 2.523 42 F HA 0.497 5.026 4.527 0.003 0.000 0.329 42 F C 1.838 177.566 175.800 -0.119 0.000 1.061 42 F CA -1.279 56.783 58.000 0.103 0.000 0.967 42 F CB 2.119 41.187 39.000 0.113 0.000 1.218 42 F HN 0.813 nan 8.300 nan 0.000 0.480 43 K N 0.027 120.411 120.400 -0.028 0.000 2.280 43 K HA -0.177 4.144 4.320 0.003 0.000 0.202 43 K C 0.850 177.304 176.600 -0.245 0.000 1.047 43 K CA 1.714 57.717 56.287 -0.473 0.000 0.942 43 K CB -0.443 31.883 32.500 -0.290 0.000 0.739 43 K HN 0.637 nan 8.250 nan 0.000 0.457 44 N N 0.743 119.416 118.700 -0.047 0.000 2.521 44 N HA -0.023 4.718 4.740 0.003 0.000 0.188 44 N C 1.120 176.601 175.510 -0.048 0.000 1.146 44 N CA 1.072 54.102 53.050 -0.033 0.000 0.893 44 N CB 0.292 38.790 38.487 0.018 0.000 0.975 44 N HN 0.519 nan 8.380 nan 0.000 0.451 45 G N -1.498 107.256 108.800 -0.076 0.000 2.213 45 G HA2 -0.186 3.775 3.960 0.003 0.000 0.236 45 G HA3 -0.186 3.775 3.960 0.003 0.000 0.236 45 G C 0.238 175.085 174.900 -0.090 0.000 0.991 45 G CA 0.128 45.176 45.100 -0.086 0.000 0.629 45 G HN 0.809 nan 8.290 nan 0.000 0.517 46 A N 0.361 123.149 122.820 -0.054 0.000 2.462 46 A HA 0.623 4.945 4.320 0.003 0.000 0.243 46 A C 0.540 177.926 177.584 -0.330 0.000 1.076 46 A CA 1.532 53.429 52.037 -0.232 0.000 0.773 46 A CB 0.323 19.236 19.000 -0.144 0.000 1.010 46 A HN 0.900 nan 8.150 nan 0.000 0.493 47 T N 2.165 116.314 114.554 -0.675 0.000 2.848 47 T HA 0.671 5.022 4.350 0.003 0.000 0.285 47 T C -1.029 173.168 174.700 -0.838 0.000 0.995 47 T CA 0.013 61.805 62.100 -0.513 0.000 0.970 47 T CB 0.590 69.281 68.868 -0.295 0.000 0.976 47 T HN 0.397 nan 8.240 nan 0.000 0.441 48 F N 1.308 121.264 119.950 0.009 0.000 2.613 48 F HA 0.611 5.139 4.527 0.002 0.000 0.314 48 F C 0.023 175.833 175.800 0.018 0.000 1.075 48 F CA -1.136 56.880 58.000 0.026 0.000 0.945 48 F CB 2.051 41.090 39.000 0.065 0.000 1.310 48 F HN 0.529 nan 8.300 nan 0.000 0.467 49 Q N -0.107 119.843 119.800 0.249 0.000 2.458 49 Q HA 0.858 5.200 4.340 0.003 0.000 0.282 49 Q C -2.058 174.033 176.000 0.151 0.000 1.106 49 Q CA -1.122 54.763 55.803 0.138 0.000 0.814 49 Q CB 2.570 31.362 28.738 0.090 0.000 1.425 49 Q HN 0.436 nan 8.270 nan 0.000 0.437 50 V N 1.937 121.909 119.914 0.097 0.000 2.313 50 V HA 0.220 4.341 4.120 0.003 0.000 0.278 50 V C -0.228 175.911 176.094 0.075 0.000 1.017 50 V CA -0.593 61.767 62.300 0.100 0.000 0.823 50 V CB 0.914 32.789 31.823 0.086 0.000 1.010 50 V HN 0.766 nan 8.190 nan 0.000 0.443 51 E N 2.535 122.788 120.200 0.088 0.000 2.415 51 E HA 0.139 4.491 4.350 0.003 0.000 0.262 51 E C -0.187 176.429 176.600 0.027 0.000 1.038 51 E CA -0.265 56.164 56.400 0.049 0.000 0.921 51 E CB 1.263 30.983 29.700 0.033 0.000 0.950 51 E HN 0.470 nan 8.360 nan 0.000 0.438 52 V N 4.984 124.904 119.914 0.011 0.000 2.814 52 V HA -0.053 4.069 4.120 0.003 0.000 0.307 52 V C -1.846 174.248 176.094 -0.001 0.000 1.089 52 V CA -0.807 61.495 62.300 0.004 0.000 1.212 52 V CB -0.205 31.615 31.823 -0.004 0.000 0.912 52 V HN 0.654 nan 8.190 nan 0.000 0.497 53 P HA 0.265 nan 4.420 nan 0.000 0.271 53 P C 0.241 177.535 177.300 -0.010 0.000 1.216 53 P CA 0.120 63.219 63.100 -0.001 0.000 0.776 53 P CB 0.576 32.281 31.700 0.007 0.000 0.881 54 G N 1.116 109.905 108.800 -0.019 0.000 2.588 54 G HA2 0.238 4.200 3.960 0.003 0.000 0.281 54 G HA3 0.238 4.200 3.960 0.003 0.000 0.281 54 G C -0.472 174.419 174.900 -0.015 0.000 1.236 54 G CA -0.614 44.472 45.100 -0.023 0.000 0.969 54 G HN 0.467 nan 8.290 nan 0.000 0.504 55 S N 0.270 115.961 115.700 -0.016 0.000 2.589 55 S HA 0.096 4.568 4.470 0.003 0.000 0.306 55 S C 0.502 175.097 174.600 -0.009 0.000 1.221 55 S CA 0.299 58.492 58.200 -0.011 0.000 1.159 55 S CB 0.447 63.640 63.200 -0.012 0.000 0.990 55 S HN 0.652 nan 8.310 nan 0.000 0.514 56 Q N 1.072 120.869 119.800 -0.005 0.000 2.423 56 Q HA -0.213 4.128 4.340 0.003 0.000 0.368 56 Q C 0.042 176.040 176.000 -0.002 0.000 1.371 56 Q CA 0.774 56.576 55.803 -0.002 0.000 1.106 56 Q CB -1.382 27.355 28.738 -0.001 0.000 1.263 56 Q HN 0.871 nan 8.270 nan 0.000 0.325 57 A N 2.443 125.263 122.820 -0.001 0.000 2.351 57 A HA 0.533 4.855 4.320 0.003 0.000 0.257 57 A C 0.416 178.004 177.584 0.007 0.000 1.087 57 A CA -0.181 51.856 52.037 0.000 0.000 0.798 57 A CB 0.531 19.531 19.000 -0.000 0.000 1.033 57 A HN 0.754 nan 8.150 nan 0.000 0.488 58 I N 0.041 120.618 120.570 0.011 0.000 2.938 58 I HA -0.012 4.159 4.170 0.003 0.000 0.285 58 I C 1.455 177.582 176.117 0.017 0.000 1.182 58 I CA 0.391 61.700 61.300 0.015 0.000 1.388 58 I CB 0.726 38.737 38.000 0.019 0.000 1.390 58 I HN 0.993 nan 8.210 nan 0.000 0.600 59 D N 1.908 122.318 120.400 0.017 0.000 2.133 59 D HA -0.265 4.376 4.640 0.003 0.000 0.192 59 D C 2.059 178.373 176.300 0.022 0.000 1.001 59 D CA 2.339 56.350 54.000 0.018 0.000 0.844 59 D CB 0.059 40.869 40.800 0.016 0.000 0.944 59 D HN 0.656 nan 8.370 nan 0.000 0.447 60 S N -0.882 114.833 115.700 0.025 0.000 2.382 60 S HA -0.220 4.252 4.470 0.003 0.000 0.228 60 S C 2.028 176.649 174.600 0.035 0.000 1.027 60 S CA 0.885 59.103 58.200 0.030 0.000 0.991 60 S CB -0.472 62.748 63.200 0.034 0.000 0.823 60 S HN 0.292 nan 8.310 nan 0.000 0.469 61 Q N 1.801 121.623 119.800 0.036 0.000 2.046 61 Q HA -0.105 4.237 4.340 0.003 0.000 0.200 61 Q C 2.515 178.535 176.000 0.034 0.000 0.975 61 Q CA 1.717 57.544 55.803 0.039 0.000 0.836 61 Q CB -0.343 28.414 28.738 0.032 0.000 0.896 61 Q HN 0.890 nan 8.270 nan 0.000 0.428 62 K N 0.591 121.007 120.400 0.026 0.000 2.097 62 K HA -0.124 4.198 4.320 0.003 0.000 0.205 62 K C 1.827 178.444 176.600 0.027 0.000 1.050 62 K CA 1.121 57.423 56.287 0.024 0.000 0.938 62 K CB -0.221 32.290 32.500 0.018 0.000 0.718 62 K HN 0.009 nan 8.250 nan 0.000 0.442 63 K N 0.723 121.139 120.400 0.027 0.000 2.097 63 K HA -0.040 4.281 4.320 0.003 0.000 0.206 63 K C 2.339 178.958 176.600 0.032 0.000 1.049 63 K CA 1.279 57.582 56.287 0.027 0.000 0.933 63 K CB -0.182 32.333 32.500 0.024 0.000 0.717 63 K HN 0.310 nan 8.250 nan 0.000 0.442 64 A N 1.161 124.003 122.820 0.036 0.000 1.929 64 A HA -0.087 4.235 4.320 0.003 0.000 0.216 64 A C 2.056 179.668 177.584 0.046 0.000 1.176 64 A CA 1.015 53.076 52.037 0.041 0.000 0.628 64 A CB -0.437 18.590 19.000 0.046 0.000 0.816 64 A HN 0.149 nan 8.150 nan 0.000 0.444 65 I N -0.129 120.471 120.570 0.049 0.000 2.179 65 I HA -0.221 3.950 4.170 0.003 0.000 0.242 65 I C 2.351 178.499 176.117 0.052 0.000 1.088 65 I CA 1.267 62.601 61.300 0.055 0.000 1.357 65 I CB -0.272 37.758 38.000 0.050 0.000 1.051 65 I HN 0.284 nan 8.210 nan 0.000 0.409 66 E N 0.480 120.706 120.200 0.043 0.000 2.110 66 E HA -0.240 4.112 4.350 0.003 0.000 0.193 66 E C 2.125 178.751 176.600 0.044 0.000 0.988 66 E CA 0.898 57.324 56.400 0.043 0.000 0.804 66 E CB -0.422 29.298 29.700 0.034 0.000 0.745 66 E HN 0.470 nan 8.360 nan 0.000 0.458 67 R N 0.362 120.885 120.500 0.039 0.000 2.092 67 R HA -0.108 4.233 4.340 0.003 0.000 0.231 67 R C 2.292 178.618 176.300 0.042 0.000 1.119 67 R CA 1.478 57.599 56.100 0.035 0.000 0.970 67 R CB -0.170 30.148 30.300 0.030 0.000 0.864 67 R HN 0.072 nan 8.270 nan 0.000 0.440 68 M N 1.188 120.818 119.600 0.049 0.000 2.132 68 M HA -0.095 4.386 4.480 0.003 0.000 0.263 68 M C 1.666 178.014 176.300 0.079 0.000 1.065 68 M CA 1.781 57.115 55.300 0.057 0.000 1.122 68 M CB 0.043 32.678 32.600 0.058 0.000 1.365 68 M HN 0.003 nan 8.290 nan 0.000 0.411 69 K N -0.094 120.360 120.400 0.089 0.000 2.097 69 K HA -0.161 4.161 4.320 0.003 0.000 0.206 69 K C 1.599 178.267 176.600 0.113 0.000 1.049 69 K CA 1.547 57.912 56.287 0.130 0.000 0.933 69 K CB -0.377 32.195 32.500 0.119 0.000 0.717 69 K HN 0.379 nan 8.250 nan 0.000 0.442 70 D N 0.211 120.650 120.400 0.065 0.000 2.092 70 D HA -0.128 4.514 4.640 0.003 0.000 0.193 70 D C 1.897 178.207 176.300 0.018 0.000 0.994 70 D CA 1.415 55.433 54.000 0.031 0.000 0.828 70 D CB -0.532 40.283 40.800 0.024 0.000 0.963 70 D HN 0.100 nan 8.370 nan 0.000 0.450 71 T N 1.073 115.648 114.554 0.033 0.000 2.684 71 T HA -0.094 4.258 4.350 0.003 0.000 0.267 71 T C 2.163 176.888 174.700 0.042 0.000 1.036 71 T CA 0.677 62.796 62.100 0.032 0.000 1.148 71 T CB -0.315 68.575 68.868 0.036 0.000 0.863 71 T HN 0.125 nan 8.240 nan 0.000 0.436 72 L N 0.431 121.701 121.223 0.078 0.000 2.093 72 L HA -0.038 4.303 4.340 0.003 0.000 0.208 72 L C 2.838 179.728 176.870 0.032 0.000 1.085 72 L CA 1.228 56.138 54.840 0.118 0.000 0.755 72 L CB -0.524 41.662 42.059 0.211 0.000 0.904 72 L HN 0.185 nan 8.230 nan 0.000 0.435 73 R N 0.536 120.961 120.500 -0.124 0.000 2.075 73 R HA -0.193 4.149 4.340 0.003 0.000 0.232 73 R C 2.300 178.484 176.300 -0.193 0.000 1.126 73 R CA 1.575 57.401 56.100 -0.457 0.000 0.963 73 R CB -0.210 29.804 30.300 -0.476 0.000 0.858 73 R HN 0.196 nan 8.270 nan 0.000 0.435 74 I N 0.967 121.481 120.570 -0.093 0.000 2.353 74 I HA -0.066 4.105 4.170 0.003 0.000 0.248 74 I C 2.056 178.153 176.117 -0.034 0.000 1.119 74 I CA 1.343 62.609 61.300 -0.057 0.000 1.417 74 I CB -0.175 37.803 38.000 -0.037 0.000 1.078 74 I HN 0.281 nan 8.210 nan 0.000 0.421 75 A N -0.359 122.461 122.820 -0.000 0.000 1.898 75 A HA -0.278 4.044 4.320 0.003 0.000 0.216 75 A C 2.375 179.972 177.584 0.021 0.000 1.181 75 A CA 1.908 53.960 52.037 0.024 0.000 0.620 75 A CB -1.318 17.722 19.000 0.067 0.000 0.819 75 A HN 0.591 nan 8.150 nan 0.000 0.442 76 Y N 0.595 120.855 120.300 -0.067 0.000 2.145 76 Y HA -0.157 4.395 4.550 0.003 0.000 0.286 76 Y C 1.892 177.742 175.900 -0.083 0.000 1.145 76 Y CA 1.961 60.017 58.100 -0.074 0.000 1.148 76 Y CB -0.380 38.021 38.460 -0.098 0.000 0.981 76 Y HN 0.195 nan 8.280 nan 0.000 0.507 77 L N -0.317 120.774 121.223 -0.221 0.000 2.201 77 L HA -0.137 4.205 4.340 0.003 0.000 0.212 77 L C 2.072 178.803 176.870 -0.232 0.000 1.105 77 L CA 1.744 56.420 54.840 -0.273 0.000 0.775 77 L CB -0.678 41.313 42.059 -0.113 0.000 0.913 77 L HN 0.419 nan 8.230 nan 0.000 0.440 78 T N -5.018 109.439 114.554 -0.162 0.000 3.069 78 T HA 0.127 4.479 4.350 0.003 0.000 0.252 78 T C 0.591 175.227 174.700 -0.106 0.000 1.053 78 T CA -0.308 61.725 62.100 -0.112 0.000 0.964 78 T CB 0.087 68.915 68.868 -0.065 0.000 1.005 78 T HN 0.324 nan 8.240 nan 0.000 0.532 79 E N 0.457 120.567 120.200 -0.149 0.000 2.476 79 E HA -0.174 4.177 4.350 0.003 0.000 0.251 79 E C 0.227 176.812 176.600 -0.026 0.000 1.130 79 E CA 0.104 56.444 56.400 -0.100 0.000 0.736 79 E CB -2.010 27.634 29.700 -0.093 0.000 1.298 79 E HN 0.847 nan 8.360 nan 0.000 0.400 80 A N 1.377 124.192 122.820 -0.010 0.000 2.477 80 A HA 0.277 4.599 4.320 0.003 0.000 0.246 80 A C 0.380 178.000 177.584 0.059 0.000 1.078 80 A CA 0.056 52.105 52.037 0.020 0.000 0.770 80 A CB 0.556 19.567 19.000 0.019 0.000 1.011 80 A HN 0.188 nan 8.150 nan 0.000 0.494 81 K N 2.138 122.574 120.400 0.059 0.000 2.368 81 K HA 0.357 4.679 4.320 0.003 0.000 0.282 81 K C -0.712 175.943 176.600 0.092 0.000 1.035 81 K CA 0.059 56.397 56.287 0.084 0.000 0.973 81 K CB 0.469 33.003 32.500 0.057 0.000 0.957 81 K HN 0.382 nan 8.250 nan 0.000 0.474 82 V N 5.210 125.207 119.914 0.140 0.000 2.407 82 V HA 0.096 4.218 4.120 0.003 0.000 0.278 82 V C 1.160 177.275 176.094 0.035 0.000 1.037 82 V CA -0.303 62.066 62.300 0.115 0.000 0.900 82 V CB 1.218 33.175 31.823 0.224 0.000 0.983 82 V HN 0.985 nan 8.190 nan 0.000 0.459 83 E N 4.324 124.526 120.200 0.004 0.000 2.035 83 E HA 0.103 4.455 4.350 0.003 0.000 0.191 83 E C 0.262 176.828 176.600 -0.057 0.000 0.966 83 E CA 0.647 57.034 56.400 -0.022 0.000 0.823 83 E CB 0.458 30.149 29.700 -0.015 0.000 0.791 83 E HN 0.639 nan 8.360 nan 0.000 0.459 84 K N 0.045 120.408 120.400 -0.063 0.000 2.443 84 K HA 0.525 4.846 4.320 0.003 0.000 0.251 84 K C -1.144 175.385 176.600 -0.120 0.000 0.972 84 K CA -0.590 55.643 56.287 -0.089 0.000 0.833 84 K CB 2.324 34.782 32.500 -0.069 0.000 1.317 84 K HN 0.033 nan 8.250 nan 0.000 0.441 85 L N 1.057 122.180 121.223 -0.168 0.000 2.365 85 L HA 0.487 4.829 4.340 0.003 0.000 0.273 85 L C -0.871 175.889 176.870 -0.184 0.000 1.000 85 L CA -1.064 53.634 54.840 -0.236 0.000 0.819 85 L CB 1.985 43.753 42.059 -0.485 0.000 1.284 85 L HN 0.678 nan 8.230 nan 0.000 0.418 86 c N 5.044 123.520 118.600 -0.207 0.000 2.255 86 c HA 0.768 5.339 4.570 0.003 0.000 0.326 86 c C 0.103 174.000 174.090 -0.322 0.000 1.258 86 c CA -0.436 55.752 56.329 -0.234 0.000 1.676 86 c CB -0.108 42.236 42.510 -0.276 0.000 2.314 86 c HN 0.606 nan 8.230 nan 0.000 0.509 87 V N 4.416 124.186 119.914 -0.240 0.000 3.001 87 V HA 0.716 4.837 4.120 0.003 0.000 0.314 87 V C -0.820 175.144 176.094 -0.218 0.000 1.099 87 V CA -0.883 61.309 62.300 -0.180 0.000 0.989 87 V CB 1.719 33.609 31.823 0.111 0.000 1.040 87 V HN 0.900 nan 8.190 nan 0.000 0.434 88 W N 3.142 124.444 121.300 0.003 0.000 2.338 88 W HA 0.364 5.024 4.660 0.000 0.000 0.307 88 W C 0.447 176.904 176.519 -0.103 0.000 1.167 88 W CA -0.172 57.155 57.345 -0.030 0.000 1.208 88 W CB 1.494 30.950 29.460 -0.007 0.000 1.228 88 W HN 1.013 nan 8.180 nan 0.000 0.499 89 N N 0.793 119.486 118.700 -0.011 0.000 2.268 89 N HA -0.137 4.605 4.740 0.003 0.000 0.204 89 N C 0.291 175.804 175.510 0.005 0.000 1.124 89 N CA 0.066 52.915 53.050 -0.335 0.000 0.838 89 N CB -0.411 37.825 38.487 -0.418 0.000 0.994 89 N HN 0.237 nan 8.380 nan 0.000 0.489 90 N N -0.107 118.663 118.700 0.117 0.000 2.276 90 N HA 0.068 4.810 4.740 0.003 0.000 0.212 90 N C -0.501 175.072 175.510 0.105 0.000 1.127 90 N CA -0.028 53.081 53.050 0.099 0.000 0.834 90 N CB 0.357 38.886 38.487 0.070 0.000 1.014 90 N HN -0.019 nan 8.380 nan 0.000 0.491 91 K N -0.430 120.072 120.400 0.170 0.000 2.443 91 K HA 0.550 4.872 4.320 0.003 0.000 0.251 91 K C -0.922 175.819 176.600 0.234 0.000 0.972 91 K CA -0.414 55.972 56.287 0.165 0.000 0.833 91 K CB 1.850 34.449 32.500 0.165 0.000 1.317 91 K HN -0.060 nan 8.250 nan 0.000 0.441 92 T N 2.712 117.350 114.554 0.141 0.000 2.937 92 T HA 0.397 4.748 4.350 0.003 0.000 0.297 92 T C -2.398 172.326 174.700 0.039 0.000 0.991 92 T CA -1.189 60.965 62.100 0.089 0.000 0.990 92 T CB 1.727 70.624 68.868 0.048 0.000 0.991 92 T HN 0.336 nan 8.240 nan 0.000 0.440 93 P HA 0.194 nan 4.420 nan 0.000 0.271 93 P C -0.214 177.167 177.300 0.135 0.000 1.244 93 P CA -0.432 62.650 63.100 -0.031 0.000 0.793 93 P CB 0.311 31.959 31.700 -0.085 0.000 0.984 94 H N -0.953 118.186 119.070 0.115 0.000 2.972 94 H HA 0.303 4.861 4.556 0.004 0.000 0.343 94 H C 0.277 175.790 175.328 0.309 0.000 1.054 94 H CA -0.629 55.567 56.048 0.247 0.000 1.412 94 H CB 0.389 30.351 29.762 0.333 0.000 1.385 94 H HN 0.467 nan 8.280 nan 0.000 0.600 95 A N 4.303 127.384 122.820 0.435 0.000 2.292 95 A HA 0.337 4.659 4.320 0.003 0.000 0.319 95 A C 0.102 177.885 177.584 0.332 0.000 1.206 95 A CA -0.694 51.568 52.037 0.376 0.000 0.835 95 A CB 0.234 19.462 19.000 0.379 0.000 1.164 95 A HN 0.660 nan 8.150 nan 0.000 0.505 96 I N 2.290 122.987 120.570 0.212 0.000 2.556 96 I HA 0.178 4.350 4.170 0.003 0.000 0.284 96 I C 1.281 177.397 176.117 -0.002 0.000 1.114 96 I CA 0.237 61.557 61.300 0.034 0.000 1.418 96 I CB 1.449 39.459 38.000 0.016 0.000 1.394 96 I HN 0.797 nan 8.210 nan 0.000 0.552 97 A N 5.307 127.937 122.820 -0.317 0.000 2.013 97 A HA 0.723 5.045 4.320 0.003 0.000 0.204 97 A C 0.752 178.162 177.584 -0.291 0.000 1.262 97 A CA 0.652 52.373 52.037 -0.528 0.000 0.800 97 A CB 0.328 18.484 19.000 -1.407 0.000 0.909 97 A HN 0.747 nan 8.150 nan 0.000 0.472 98 A N -0.947 121.721 122.820 -0.253 0.000 2.606 98 A HA 0.700 5.021 4.320 0.003 0.000 0.293 98 A C -1.334 176.175 177.584 -0.125 0.000 1.082 98 A CA -0.261 51.684 52.037 -0.154 0.000 0.685 98 A CB 0.782 19.691 19.000 -0.152 0.000 1.284 98 A HN 0.720 nan 8.150 nan 0.000 0.408 99 I N 0.940 121.465 120.570 -0.076 0.000 2.647 99 I HA 0.698 4.869 4.170 0.003 0.000 0.295 99 I C -0.315 175.778 176.117 -0.039 0.000 1.078 99 I CA -0.307 60.957 61.300 -0.060 0.000 1.048 99 I CB 2.289 40.276 38.000 -0.021 0.000 1.239 99 I HN 0.877 nan 8.210 nan 0.000 0.421 100 S N 7.195 122.873 115.700 -0.036 0.000 2.513 100 S HA 0.774 5.246 4.470 0.003 0.000 0.299 100 S C -0.852 173.743 174.600 -0.007 0.000 1.087 100 S CA -0.857 57.330 58.200 -0.022 0.000 1.012 100 S CB 1.855 65.038 63.200 -0.028 0.000 1.044 100 S HN 0.619 nan 8.310 nan 0.000 0.485 101 M N 2.266 121.867 119.600 0.002 0.000 2.327 101 M HA 0.748 5.230 4.480 0.003 0.000 0.298 101 M C -0.609 175.695 176.300 0.008 0.000 1.065 101 M CA -0.516 54.791 55.300 0.012 0.000 0.916 101 M CB 2.331 34.944 32.600 0.022 0.000 1.630 101 M HN 1.001 nan 8.290 nan 0.000 0.442 102 A N 2.674 125.499 122.820 0.009 0.000 2.594 102 A HA 0.992 5.314 4.320 0.003 0.000 0.291 102 A C -0.878 176.712 177.584 0.010 0.000 1.105 102 A CA -0.668 51.373 52.037 0.006 0.000 0.694 102 A CB 1.456 20.456 19.000 0.001 0.000 1.291 102 A HN 0.863 nan 8.150 nan 0.000 0.410 103 N N 0.000 118.705 118.700 0.008 0.000 1.763 103 N HA 0.000 4.742 4.740 0.003 0.000 0.220 103 N CA 0.000 53.055 53.050 0.009 0.000 0.885 103 N CB 0.000 38.494 38.487 0.012 0.000 1.341 103 N HN 0.000 nan 8.380 nan 0.000 0.667