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 2q5k_1_A DATA FIRST_RESID 1 DATA SEQUENCE PQITLWKRPL VTIRIGGQLK EALLDTGADD TVLEEMNLPG KWKPKMIGGI DATA SEQUENCE GGFIKVRQYD QIPIEICGHK AIGTVLVGPT PVNIIGRNLL TQIGCTLNF 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.305 177.300 0.009 0.000 1.155 1 P CA 0.000 63.114 63.100 0.024 0.000 0.800 1 P CB 0.000 31.714 31.700 0.024 0.000 0.726 2 Q N 1.022 120.833 119.800 0.018 0.000 2.322 2 Q HA 0.680 5.020 4.340 0.001 0.000 0.265 2 Q C -1.191 174.822 176.000 0.023 0.000 0.985 2 Q CA -0.698 55.116 55.803 0.018 0.000 0.849 2 Q CB 1.172 29.927 28.738 0.027 0.000 1.274 2 Q HN 0.421 nan 8.270 nan 0.000 0.449 3 I N 3.924 124.502 120.570 0.014 0.000 2.389 3 I HA 0.273 4.443 4.170 0.001 0.000 0.288 3 I C 0.370 176.495 176.117 0.014 0.000 0.999 3 I CA -0.663 60.647 61.300 0.017 0.000 1.129 3 I CB 1.878 39.879 38.000 0.002 0.000 1.288 3 I HN 0.719 nan 8.210 nan 0.000 0.444 4 T N 3.484 118.063 114.554 0.042 0.000 2.824 4 T HA 0.520 4.871 4.350 0.001 0.000 0.277 4 T C 0.437 175.116 174.700 -0.034 0.000 0.975 4 T CA -0.588 61.529 62.100 0.029 0.000 0.966 4 T CB 1.345 70.318 68.868 0.175 0.000 1.054 4 T HN 0.484 nan 8.240 nan 0.000 0.533 5 L N -0.666 120.437 121.223 -0.201 0.000 3.122 5 L HA 0.336 4.677 4.340 0.001 0.000 0.274 5 L C 1.073 177.764 176.870 -0.299 0.000 1.222 5 L CA -0.557 54.139 54.840 -0.239 0.000 1.028 5 L CB -0.105 41.787 42.059 -0.278 0.000 1.386 5 L HN 0.748 nan 8.230 nan 0.000 0.578 6 W N 1.584 122.876 121.300 -0.012 0.000 2.392 6 W HA -0.068 4.594 4.660 0.002 0.000 0.279 6 W C 1.544 178.056 176.519 -0.011 0.000 1.225 6 W CA 0.773 58.111 57.345 -0.012 0.000 1.233 6 W CB -0.113 29.342 29.460 -0.008 0.000 1.122 6 W HN 0.046 nan 8.180 nan 0.000 0.561 7 K N 0.902 121.398 120.400 0.160 0.000 2.295 7 K HA 0.552 4.872 4.320 0.001 0.000 0.239 7 K C -0.155 176.462 176.600 0.029 0.000 0.991 7 K CA -1.072 55.267 56.287 0.087 0.000 0.845 7 K CB 0.401 32.953 32.500 0.086 0.000 1.197 7 K HN -0.040 nan 8.250 nan 0.000 0.441 8 R N 1.937 122.447 120.500 0.016 0.000 2.522 8 R HA 0.096 4.437 4.340 0.001 0.000 0.284 8 R C -1.861 174.438 176.300 -0.001 0.000 1.032 8 R CA -1.194 54.904 56.100 -0.003 0.000 1.049 8 R CB 0.432 30.730 30.300 -0.003 0.000 0.956 8 R HN 0.512 nan 8.270 nan 0.000 0.422 9 P HA 0.063 nan 4.420 nan 0.000 0.230 9 P C -0.676 176.619 177.300 -0.008 0.000 1.791 9 P CA 0.189 63.282 63.100 -0.010 0.000 1.020 9 P CB 0.043 31.729 31.700 -0.023 0.000 1.977 10 L N 2.340 123.562 121.223 -0.002 0.000 2.290 10 L HA 0.415 4.756 4.340 0.001 0.000 0.284 10 L C 0.858 177.729 176.870 0.002 0.000 1.078 10 L CA -0.677 54.162 54.840 -0.001 0.000 0.815 10 L CB 1.398 43.457 42.059 0.001 0.000 1.162 10 L HN 0.086 nan 8.230 nan 0.000 0.435 11 V N -0.508 119.407 119.914 0.001 0.000 3.102 11 V HA 0.589 4.710 4.120 0.001 0.000 0.312 11 V C -0.071 176.026 176.094 0.005 0.000 1.135 11 V CA -0.697 61.606 62.300 0.006 0.000 1.022 11 V CB 1.918 33.745 31.823 0.006 0.000 1.056 11 V HN 0.606 nan 8.190 nan 0.000 0.436 12 T N 4.153 118.712 114.554 0.009 0.000 2.832 12 T HA 0.637 4.988 4.350 0.001 0.000 0.296 12 T C 0.038 174.744 174.700 0.010 0.000 0.968 12 T CA 0.202 62.307 62.100 0.007 0.000 1.107 12 T CB 0.342 69.215 68.868 0.008 0.000 0.916 12 T HN 0.933 nan 8.240 nan 0.000 0.517 13 I N 0.527 121.100 120.570 0.004 0.000 2.797 13 I HA 0.828 4.999 4.170 0.001 0.000 0.307 13 I C -0.351 175.766 176.117 -0.000 0.000 1.033 13 I CA -1.536 59.767 61.300 0.005 0.000 1.071 13 I CB 2.020 40.020 38.000 0.000 0.000 1.255 13 I HN 0.456 nan 8.210 nan 0.000 0.445 14 R N 5.103 125.604 120.500 0.001 0.000 2.513 14 R HA 0.779 5.120 4.340 0.001 0.000 0.301 14 R C -1.927 174.367 176.300 -0.010 0.000 0.968 14 R CA -0.639 55.457 56.100 -0.005 0.000 0.872 14 R CB 1.831 32.129 30.300 -0.002 0.000 1.177 14 R HN 0.950 nan 8.270 nan 0.000 0.444 15 I N 3.617 124.175 120.570 -0.019 0.000 2.571 15 I HA 0.404 4.575 4.170 0.001 0.000 0.289 15 I C 0.295 176.391 176.117 -0.035 0.000 1.115 15 I CA -0.015 61.268 61.300 -0.029 0.000 1.045 15 I CB 1.945 39.920 38.000 -0.041 0.000 1.238 15 I HN 0.944 nan 8.210 nan 0.000 0.424 16 G N 4.786 113.566 108.800 -0.033 0.000 2.341 16 G HA2 -0.140 3.821 3.960 0.001 0.000 0.292 16 G HA3 -0.140 3.821 3.960 0.001 0.000 0.292 16 G C 1.055 175.941 174.900 -0.024 0.000 1.021 16 G CA 0.553 45.634 45.100 -0.032 0.000 0.905 16 G HN 2.108 nan 8.290 nan 0.000 0.508 17 G N -2.297 106.492 108.800 -0.018 0.000 2.184 17 G HA2 -0.222 3.739 3.960 0.001 0.000 0.264 17 G HA3 -0.222 3.739 3.960 0.001 0.000 0.264 17 G C 0.259 175.150 174.900 -0.014 0.000 0.975 17 G CA 1.079 46.171 45.100 -0.014 0.000 0.642 17 G HN 1.222 nan 8.290 nan 0.000 0.536 18 Q N -0.010 119.779 119.800 -0.019 0.000 2.293 18 Q HA 0.658 4.998 4.340 0.001 0.000 0.261 18 Q C 0.391 176.381 176.000 -0.017 0.000 0.960 18 Q CA -0.441 55.350 55.803 -0.019 0.000 0.882 18 Q CB 1.717 30.439 28.738 -0.027 0.000 1.275 18 Q HN 0.448 nan 8.270 nan 0.000 0.445 19 L N 2.288 123.503 121.223 -0.013 0.000 2.292 19 L HA 0.507 4.847 4.340 0.001 0.000 0.284 19 L C 0.236 177.099 176.870 -0.011 0.000 1.065 19 L CA -0.285 54.550 54.840 -0.010 0.000 0.806 19 L CB 0.712 42.767 42.059 -0.006 0.000 1.175 19 L HN 0.359 nan 8.230 nan 0.000 0.431 20 K N 2.104 122.497 120.400 -0.011 0.000 2.512 20 K HA 0.477 4.798 4.320 0.001 0.000 0.263 20 K C -1.276 175.319 176.600 -0.008 0.000 0.966 20 K CA -1.024 55.256 56.287 -0.012 0.000 0.851 20 K CB 2.427 34.917 32.500 -0.017 0.000 1.395 20 K HN 0.321 nan 8.250 nan 0.000 0.440 21 E N 0.978 121.173 120.200 -0.008 0.000 2.175 21 E HA 0.565 4.915 4.350 0.001 0.000 0.278 21 E C -1.069 175.526 176.600 -0.008 0.000 0.969 21 E CA -0.535 55.862 56.400 -0.006 0.000 0.796 21 E CB 1.900 31.597 29.700 -0.004 0.000 1.104 21 E HN 0.659 nan 8.360 nan 0.000 0.395 22 A N 2.691 125.506 122.820 -0.007 0.000 2.539 22 A HA 0.544 4.864 4.320 0.001 0.000 0.296 22 A C -1.330 176.247 177.584 -0.011 0.000 1.073 22 A CA -0.740 51.290 52.037 -0.010 0.000 0.700 22 A CB 1.204 20.197 19.000 -0.011 0.000 1.296 22 A HN 0.441 nan 8.150 nan 0.000 0.405 23 L N 1.728 122.943 121.223 -0.014 0.000 2.290 23 L HA 0.462 4.803 4.340 0.001 0.000 0.284 23 L C -0.539 176.320 176.870 -0.019 0.000 1.078 23 L CA -0.149 54.681 54.840 -0.017 0.000 0.815 23 L CB 0.545 42.592 42.059 -0.020 0.000 1.162 23 L HN 0.579 nan 8.230 nan 0.000 0.435 24 L N 5.081 126.291 121.223 -0.020 0.000 2.407 24 L HA 0.228 4.569 4.340 0.001 0.000 0.282 24 L C -0.392 176.462 176.870 -0.028 0.000 1.110 24 L CA -0.009 54.816 54.840 -0.024 0.000 0.863 24 L CB 0.094 42.137 42.059 -0.026 0.000 1.207 24 L HN 0.577 nan 8.230 nan 0.000 0.454 25 D N 1.946 122.329 120.400 -0.027 0.000 2.446 25 D HA 0.104 4.745 4.640 0.001 0.000 0.251 25 D C 1.227 177.510 176.300 -0.029 0.000 1.137 25 D CA -0.399 53.582 54.000 -0.030 0.000 0.890 25 D CB 1.417 42.200 40.800 -0.029 0.000 1.071 25 D HN 0.557 nan 8.370 nan 0.000 0.528 26 T N -0.261 114.274 114.554 -0.031 0.000 3.007 26 T HA 0.005 4.355 4.350 0.001 0.000 0.270 26 T C 1.679 176.362 174.700 -0.028 0.000 1.107 26 T CA 0.693 62.776 62.100 -0.027 0.000 1.118 26 T CB 0.029 68.880 68.868 -0.027 0.000 0.889 26 T HN 0.296 nan 8.240 nan 0.000 0.506 27 G N 0.551 109.330 108.800 -0.034 0.000 3.088 27 G HA2 0.516 4.476 3.960 0.001 0.000 0.212 27 G HA3 0.516 4.476 3.960 0.001 0.000 0.212 27 G C 0.342 175.222 174.900 -0.034 0.000 1.173 27 G CA 0.006 45.085 45.100 -0.035 0.000 0.779 27 G HN 0.825 nan 8.290 nan 0.000 0.540 28 A N 0.252 123.054 122.820 -0.030 0.000 2.303 28 A HA 0.551 4.872 4.320 0.001 0.000 0.320 28 A C 0.577 178.149 177.584 -0.021 0.000 1.192 28 A CA -0.529 51.491 52.037 -0.029 0.000 0.821 28 A CB 1.067 20.050 19.000 -0.028 0.000 1.188 28 A HN 0.029 nan 8.150 nan 0.000 0.492 29 D N 0.885 121.273 120.400 -0.021 0.000 2.178 29 D HA -0.045 4.596 4.640 0.001 0.000 0.202 29 D C -0.021 176.275 176.300 -0.006 0.000 0.974 29 D CA 1.560 55.553 54.000 -0.012 0.000 0.841 29 D CB 0.261 41.054 40.800 -0.011 0.000 0.953 29 D HN 0.626 nan 8.370 nan 0.000 0.478 30 D N -0.566 119.829 120.400 -0.008 0.000 2.423 30 D HA 0.256 4.897 4.640 0.001 0.000 0.235 30 D C -0.374 175.925 176.300 -0.003 0.000 1.011 30 D CA -0.351 53.649 54.000 -0.000 0.000 0.963 30 D CB 1.685 42.487 40.800 0.002 0.000 1.349 30 D HN -0.269 nan 8.370 nan 0.000 0.508 31 T N 0.625 115.183 114.554 0.006 0.000 2.767 31 T HA 0.448 4.798 4.350 0.001 0.000 0.288 31 T C -0.143 174.561 174.700 0.006 0.000 0.963 31 T CA -0.470 61.632 62.100 0.003 0.000 1.019 31 T CB 0.827 69.700 68.868 0.008 0.000 0.923 31 T HN 0.055 nan 8.240 nan 0.000 0.468 32 V N 5.462 125.374 119.914 -0.004 0.000 2.525 32 V HA 0.508 4.629 4.120 0.001 0.000 0.299 32 V C -0.385 175.701 176.094 -0.013 0.000 1.034 32 V CA -0.919 61.378 62.300 -0.006 0.000 0.863 32 V CB 1.503 33.318 31.823 -0.013 0.000 0.999 32 V HN 0.727 nan 8.190 nan 0.000 0.423 33 L N 2.798 124.012 121.223 -0.015 0.000 2.334 33 L HA 0.600 4.940 4.340 0.001 0.000 0.273 33 L C 0.495 177.346 176.870 -0.031 0.000 1.013 33 L CA -0.790 54.035 54.840 -0.026 0.000 0.816 33 L CB 1.919 43.956 42.059 -0.036 0.000 1.278 33 L HN 0.603 nan 8.230 nan 0.000 0.431 34 E N 0.710 120.891 120.200 -0.032 0.000 2.458 34 E HA -0.058 4.292 4.350 0.001 0.000 0.264 34 E C -0.420 176.154 176.600 -0.043 0.000 1.097 34 E CA -0.145 56.235 56.400 -0.033 0.000 0.973 34 E CB 0.393 30.076 29.700 -0.028 0.000 0.963 34 E HN 0.343 nan 8.360 nan 0.000 0.451 35 E N 1.443 121.617 120.200 -0.043 0.000 2.608 35 E HA -0.039 4.312 4.350 0.001 0.000 0.259 35 E C -0.484 176.083 176.600 -0.054 0.000 0.951 35 E CA 0.999 57.367 56.400 -0.053 0.000 0.945 35 E CB 0.087 29.760 29.700 -0.044 0.000 0.916 35 E HN 0.393 nan 8.360 nan 0.000 0.477 36 M N 1.116 120.674 119.600 -0.069 0.000 2.732 36 M HA 0.415 4.896 4.480 0.001 0.000 0.272 36 M C -1.392 174.857 176.300 -0.086 0.000 1.203 36 M CA -0.829 54.428 55.300 -0.072 0.000 0.841 36 M CB 1.543 34.092 32.600 -0.085 0.000 1.685 36 M HN 0.107 nan 8.290 nan 0.000 0.492 37 N N 1.125 119.784 118.700 -0.069 0.000 2.422 37 N HA 0.682 5.423 4.740 0.001 0.000 0.266 37 N C -1.601 173.839 175.510 -0.117 0.000 1.007 37 N CA -0.462 52.556 53.050 -0.053 0.000 0.941 37 N CB 1.380 39.863 38.487 -0.006 0.000 1.115 37 N HN 0.416 nan 8.380 nan 0.000 0.492 38 L N 3.206 124.304 121.223 -0.208 0.000 2.346 38 L HA 0.615 4.956 4.340 0.001 0.000 0.274 38 L C -2.089 174.744 176.870 -0.062 0.000 1.007 38 L CA -1.985 52.663 54.840 -0.319 0.000 0.818 38 L CB 1.760 43.286 42.059 -0.887 0.000 1.284 38 L HN 0.316 nan 8.230 nan 0.000 0.424 39 P HA 0.499 nan 4.420 nan 0.000 0.274 39 P C -0.254 177.203 177.300 0.260 0.000 1.246 39 P CA -0.027 63.152 63.100 0.133 0.000 0.795 39 P CB 0.874 32.617 31.700 0.071 0.000 1.006 40 G N -1.684 107.274 108.800 0.264 0.000 2.515 40 G HA2 0.339 4.300 3.960 0.001 0.000 0.686 40 G HA3 0.339 4.300 3.960 0.001 0.000 0.686 40 G C -0.806 174.227 174.900 0.223 0.000 1.274 40 G CA -0.393 44.859 45.100 0.253 0.000 0.874 40 G HN 0.578 nan 8.290 nan 0.000 0.631 41 K N 1.210 121.646 120.400 0.060 0.000 2.250 41 K HA 0.579 4.899 4.320 0.001 0.000 0.285 41 K C 0.631 177.122 176.600 -0.181 0.000 1.097 41 K CA 0.246 56.456 56.287 -0.128 0.000 0.913 41 K CB -0.013 32.409 32.500 -0.130 0.000 1.179 41 K HN 1.473 nan 8.250 nan 0.000 0.462 42 W N 0.087 121.198 121.300 -0.314 0.000 2.359 42 W HA 0.696 5.357 4.660 0.001 0.000 0.344 42 W C -0.026 176.329 176.519 -0.273 0.000 1.170 42 W CA -0.715 56.311 57.345 -0.532 0.000 1.296 42 W CB 0.379 29.170 29.460 -1.114 0.000 1.197 42 W HN 0.592 nan 8.180 nan 0.000 0.618 43 K N 2.446 122.906 120.400 0.101 0.000 2.244 43 K HA 0.527 4.848 4.320 0.001 0.000 0.260 43 K C -2.893 173.885 176.600 0.297 0.000 0.951 43 K CA -1.934 54.407 56.287 0.089 0.000 0.826 43 K CB 0.480 32.996 32.500 0.026 0.000 1.108 43 K HN 0.309 nan 8.250 nan 0.000 0.433 44 P HA 0.238 nan 4.420 nan 0.000 0.268 44 P C -0.813 176.574 177.300 0.145 0.000 1.204 44 P CA -0.115 63.162 63.100 0.296 0.000 0.768 44 P CB 0.631 32.483 31.700 0.253 0.000 0.842 45 K N 2.526 122.993 120.400 0.110 0.000 2.532 45 K HA 0.576 4.897 4.320 0.001 0.000 0.265 45 K C -1.273 175.380 176.600 0.088 0.000 0.948 45 K CA -0.733 55.605 56.287 0.085 0.000 0.842 45 K CB 1.574 34.118 32.500 0.073 0.000 1.392 45 K HN 0.368 nan 8.250 nan 0.000 0.436 46 M N 4.649 124.316 119.600 0.113 0.000 2.456 46 M HA 0.502 4.983 4.480 0.001 0.000 0.324 46 M C -0.524 175.902 176.300 0.211 0.000 1.124 46 M CA -0.989 54.417 55.300 0.177 0.000 0.959 46 M CB 1.696 34.419 32.600 0.205 0.000 1.692 46 M HN 0.523 nan 8.290 nan 0.000 0.444 47 I N -0.752 119.918 120.570 0.166 0.000 2.582 47 I HA 0.976 5.147 4.170 0.001 0.000 0.292 47 I C -0.475 175.427 176.117 -0.359 0.000 1.066 47 I CA -0.745 60.549 61.300 -0.010 0.000 1.053 47 I CB 2.153 40.127 38.000 -0.043 0.000 1.241 47 I HN 0.678 nan 8.210 nan 0.000 0.421 48 G N 2.737 110.999 108.800 -0.896 0.000 2.513 48 G HA2 0.761 4.722 3.960 0.001 0.000 0.317 48 G HA3 0.761 4.722 3.960 0.001 0.000 0.317 48 G C -0.608 173.879 174.900 -0.688 0.000 1.277 48 G CA -0.457 43.682 45.100 -1.601 0.000 0.955 48 G HN 1.098 nan 8.290 nan 0.000 0.484 49 G N 0.261 108.788 108.800 -0.454 0.000 3.039 49 G HA2 0.481 4.442 3.960 0.001 0.000 0.202 49 G HA3 0.481 4.442 3.960 0.001 0.000 0.202 49 G C -0.587 174.220 174.900 -0.155 0.000 1.151 49 G CA -0.904 44.053 45.100 -0.238 0.000 0.836 49 G HN 0.688 nan 8.290 nan 0.000 0.598 50 I N 1.866 122.377 120.570 -0.099 0.000 2.598 50 I HA 0.306 4.477 4.170 0.001 0.000 0.284 50 I C 1.518 177.604 176.117 -0.052 0.000 1.140 50 I CA 1.808 63.072 61.300 -0.061 0.000 1.420 50 I CB 0.777 38.748 38.000 -0.047 0.000 1.387 50 I HN 1.081 nan 8.210 nan 0.000 0.553 51 G N 3.804 112.587 108.800 -0.029 0.000 2.176 51 G HA2 -0.070 3.891 3.960 0.001 0.000 0.253 51 G HA3 -0.070 3.891 3.960 0.001 0.000 0.253 51 G C 0.565 175.470 174.900 0.008 0.000 0.979 51 G CA -0.017 45.078 45.100 -0.010 0.000 0.641 51 G HN 1.530 nan 8.290 nan 0.000 0.530 52 G N -1.392 107.402 108.800 -0.009 0.000 2.416 52 G HA2 0.293 4.253 3.960 0.001 0.000 0.203 52 G HA3 0.293 4.253 3.960 0.001 0.000 0.203 52 G C -0.424 174.451 174.900 -0.041 0.000 1.227 52 G CA -0.137 45.004 45.100 0.067 0.000 1.041 52 G HN 1.144 nan 8.290 nan 0.000 0.546 53 F N 1.095 121.044 119.950 -0.002 0.000 2.458 53 F HA 0.786 5.313 4.527 0.000 0.000 0.330 53 F C 1.069 176.867 175.800 -0.003 0.000 1.082 53 F CA -0.260 57.739 58.000 -0.002 0.000 0.995 53 F CB 1.718 40.719 39.000 0.000 0.000 1.170 53 F HN 0.637 nan 8.300 nan 0.000 0.478 54 I N -0.733 119.921 120.570 0.140 0.000 2.785 54 I HA 0.608 4.779 4.170 0.001 0.000 0.302 54 I C -1.292 174.884 176.117 0.099 0.000 1.069 54 I CA -1.211 60.143 61.300 0.091 0.000 1.045 54 I CB 2.243 40.258 38.000 0.026 0.000 1.236 54 I HN 0.394 nan 8.210 nan 0.000 0.429 55 K N 3.732 124.170 120.400 0.064 0.000 2.234 55 K HA 0.599 4.920 4.320 0.001 0.000 0.282 55 K C -0.501 176.103 176.600 0.006 0.000 1.039 55 K CA -0.556 55.759 56.287 0.047 0.000 0.928 55 K CB 1.801 34.323 32.500 0.037 0.000 1.039 55 K HN 0.579 nan 8.250 nan 0.000 0.470 56 V N -0.115 119.801 119.914 0.003 0.000 3.141 56 V HA 0.608 4.729 4.120 0.001 0.000 0.312 56 V C -0.845 175.201 176.094 -0.079 0.000 1.157 56 V CA -1.332 60.944 62.300 -0.040 0.000 1.041 56 V CB 1.971 33.788 31.823 -0.009 0.000 1.071 56 V HN 0.668 nan 8.190 nan 0.000 0.441 57 R N 1.395 121.798 120.500 -0.161 0.000 2.393 57 R HA 0.498 4.838 4.340 0.001 0.000 0.315 57 R C -0.812 175.441 176.300 -0.079 0.000 0.952 57 R CA -0.456 55.483 56.100 -0.268 0.000 0.842 57 R CB 1.949 31.713 30.300 -0.894 0.000 1.163 57 R HN 0.892 nan 8.270 nan 0.000 0.450 58 Q N 3.653 123.453 119.800 -0.001 0.000 2.331 58 Q HA 0.204 4.545 4.340 0.001 0.000 0.257 58 Q C -1.388 174.602 176.000 -0.016 0.000 0.957 58 Q CA -0.419 55.410 55.803 0.045 0.000 0.923 58 Q CB 0.707 29.481 28.738 0.061 0.000 1.212 58 Q HN 0.529 nan 8.270 nan 0.000 0.443 59 Y N 2.379 122.744 120.300 0.108 0.000 2.341 59 Y HA 0.315 4.866 4.550 0.001 0.000 0.337 59 Y C -0.140 175.804 175.900 0.072 0.000 1.014 59 Y CA -0.713 57.455 58.100 0.112 0.000 1.111 59 Y CB 1.486 40.000 38.460 0.090 0.000 1.194 59 Y HN 0.583 nan 8.280 nan 0.000 0.462 60 D N 2.651 123.172 120.400 0.201 0.000 2.217 60 D HA 0.164 4.805 4.640 0.001 0.000 0.248 60 D C -0.278 176.090 176.300 0.114 0.000 1.008 60 D CA -0.221 53.854 54.000 0.125 0.000 0.914 60 D CB 1.309 42.157 40.800 0.081 0.000 1.182 60 D HN 0.480 nan 8.370 nan 0.000 0.451 61 Q N 0.176 120.024 119.800 0.080 0.000 2.468 61 Q HA -0.163 4.178 4.340 0.001 0.000 0.289 61 Q C -0.557 175.479 176.000 0.060 0.000 1.299 61 Q CA 0.646 56.485 55.803 0.061 0.000 0.838 61 Q CB -1.224 27.546 28.738 0.053 0.000 1.195 61 Q HN 0.439 nan 8.270 nan 0.000 0.456 62 I N 1.497 122.103 120.570 0.060 0.000 2.331 62 I HA 0.276 4.446 4.170 0.001 0.000 0.292 62 I C -1.885 174.245 176.117 0.022 0.000 0.998 62 I CA -2.321 59.002 61.300 0.038 0.000 1.267 62 I CB 0.959 38.975 38.000 0.026 0.000 1.386 62 I HN -0.138 nan 8.210 nan 0.000 0.476 63 P HA 0.407 nan 4.420 nan 0.000 0.281 63 P C -0.547 176.755 177.300 0.003 0.000 1.252 63 P CA -0.187 62.919 63.100 0.010 0.000 0.778 63 P CB 1.217 32.922 31.700 0.008 0.000 0.895 64 I N 0.820 121.395 120.570 0.009 0.000 2.656 64 I HA 0.369 4.539 4.170 0.001 0.000 0.292 64 I C -1.001 175.126 176.117 0.017 0.000 1.144 64 I CA -0.972 60.332 61.300 0.006 0.000 1.038 64 I CB 2.283 40.284 38.000 0.003 0.000 1.244 64 I HN 0.196 nan 8.210 nan 0.000 0.420 65 E N 7.738 127.948 120.200 0.016 0.000 2.133 65 E HA 0.489 4.840 4.350 0.001 0.000 0.274 65 E C -1.454 175.169 176.600 0.037 0.000 0.930 65 E CA -0.685 55.733 56.400 0.029 0.000 0.770 65 E CB 1.322 31.032 29.700 0.017 0.000 1.104 65 E HN 0.565 nan 8.360 nan 0.000 0.403 66 I N 4.469 125.077 120.570 0.064 0.000 2.382 66 I HA 0.167 4.338 4.170 0.001 0.000 0.285 66 I C 0.001 176.178 176.117 0.101 0.000 1.007 66 I CA -0.731 60.604 61.300 0.058 0.000 1.142 66 I CB 1.209 39.231 38.000 0.037 0.000 1.289 66 I HN 0.731 nan 8.210 nan 0.000 0.453 67 C N 5.334 124.681 119.300 0.079 0.000 4.165 67 C HA -0.172 4.289 4.460 0.001 0.000 0.299 67 C C 1.653 176.738 174.990 0.157 0.000 1.445 67 C CA 0.740 59.822 59.018 0.107 0.000 2.029 67 C CB -2.545 25.258 27.740 0.105 0.000 1.288 67 C HN 1.310 nan 8.230 nan 0.000 0.752 68 G N -1.282 107.569 108.800 0.086 0.000 2.179 68 G HA2 -0.244 3.716 3.960 0.001 0.000 0.260 68 G HA3 -0.244 3.716 3.960 0.001 0.000 0.260 68 G C -0.096 174.765 174.900 -0.065 0.000 0.977 68 G CA 0.547 45.651 45.100 0.006 0.000 0.641 68 G HN 0.864 nan 8.290 nan 0.000 0.533 69 H N 1.180 120.251 119.070 0.001 0.000 2.517 69 H HA 0.575 5.132 4.556 0.001 0.000 0.317 69 H C 0.668 175.997 175.328 0.001 0.000 1.080 69 H CA 0.338 56.388 56.048 0.002 0.000 1.301 69 H CB 1.274 31.038 29.762 0.002 0.000 1.425 69 H HN 0.569 nan 8.280 nan 0.000 0.471 70 K N 1.880 122.324 120.400 0.074 0.000 2.234 70 K HA 0.648 4.969 4.320 0.001 0.000 0.282 70 K C -0.379 176.254 176.600 0.055 0.000 1.039 70 K CA -0.282 56.032 56.287 0.045 0.000 0.928 70 K CB 0.952 33.461 32.500 0.016 0.000 1.039 70 K HN 0.756 nan 8.250 nan 0.000 0.470 71 A N 1.660 124.506 122.820 0.042 0.000 2.413 71 A HA 0.899 5.220 4.320 0.001 0.000 0.307 71 A C -0.885 176.715 177.584 0.026 0.000 1.087 71 A CA -0.719 51.339 52.037 0.035 0.000 0.750 71 A CB 0.985 20.005 19.000 0.033 0.000 1.296 71 A HN 0.743 nan 8.150 nan 0.000 0.423 72 I N 1.416 122.001 120.570 0.026 0.000 2.503 72 I HA 0.622 4.793 4.170 0.001 0.000 0.282 72 I C 0.399 176.534 176.117 0.030 0.000 1.059 72 I CA -0.100 61.216 61.300 0.026 0.000 1.081 72 I CB 1.888 39.903 38.000 0.025 0.000 1.210 72 I HN 0.922 nan 8.210 nan 0.000 0.450 73 G N 3.184 112.005 108.800 0.034 0.000 2.570 73 G HA2 0.408 4.368 3.960 0.001 0.000 0.310 73 G HA3 0.408 4.368 3.960 0.001 0.000 0.310 73 G C -1.228 173.703 174.900 0.051 0.000 1.266 73 G CA -0.434 44.688 45.100 0.038 0.000 0.825 73 G HN 0.254 nan 8.290 nan 0.000 0.483 74 T N 0.337 114.922 114.554 0.052 0.000 2.869 74 T HA 0.518 4.868 4.350 0.001 0.000 0.295 74 T C -0.325 174.416 174.700 0.070 0.000 0.987 74 T CA 0.054 62.196 62.100 0.070 0.000 1.109 74 T CB 1.295 70.199 68.868 0.060 0.000 0.932 74 T HN 0.512 nan 8.240 nan 0.000 0.518 75 V N 4.995 124.971 119.914 0.103 0.000 2.577 75 V HA 0.411 4.532 4.120 0.001 0.000 0.303 75 V C -0.258 175.919 176.094 0.138 0.000 1.042 75 V CA -0.903 61.450 62.300 0.089 0.000 0.872 75 V CB 1.659 33.514 31.823 0.054 0.000 0.998 75 V HN 0.719 nan 8.190 nan 0.000 0.423 76 L N 4.927 126.202 121.223 0.086 0.000 2.307 76 L HA 0.695 5.036 4.340 0.001 0.000 0.282 76 L C -0.598 176.306 176.870 0.057 0.000 1.051 76 L CA -0.763 54.126 54.840 0.080 0.000 0.804 76 L CB 1.713 43.795 42.059 0.040 0.000 1.197 76 L HN 0.330 nan 8.230 nan 0.000 0.431 77 V N 2.007 121.956 119.914 0.057 0.000 2.444 77 V HA 0.915 5.035 4.120 0.001 0.000 0.294 77 V C 0.320 176.384 176.094 -0.050 0.000 1.022 77 V CA -0.199 62.102 62.300 0.002 0.000 0.850 77 V CB 1.320 33.155 31.823 0.020 0.000 0.992 77 V HN 1.024 nan 8.190 nan 0.000 0.426 78 G N 5.182 113.953 108.800 -0.048 0.000 2.427 78 G HA2 0.454 4.414 3.960 0.001 0.000 0.306 78 G HA3 0.454 4.414 3.960 0.001 0.000 0.306 78 G C -3.072 171.805 174.900 -0.038 0.000 1.280 78 G CA -0.466 44.601 45.100 -0.055 0.000 0.837 78 G HN 0.370 nan 8.290 nan 0.000 0.482 79 P HA 0.177 nan 4.420 nan 0.000 0.228 79 P C 0.406 177.694 177.300 -0.020 0.000 1.748 79 P CA 0.222 63.309 63.100 -0.023 0.000 0.909 79 P CB -0.258 31.432 31.700 -0.016 0.000 1.882 80 T N 1.576 116.116 114.554 -0.023 0.000 2.930 80 T HA 0.158 4.509 4.350 0.001 0.000 0.306 80 T C -1.267 173.420 174.700 -0.021 0.000 1.045 80 T CA -1.223 60.863 62.100 -0.023 0.000 1.134 80 T CB 0.347 69.200 68.868 -0.025 0.000 0.961 80 T HN 0.020 nan 8.240 nan 0.000 0.545 81 P HA 0.121 nan 4.420 nan 0.000 0.222 81 P C -0.165 177.125 177.300 -0.018 0.000 1.147 81 P CA 0.367 63.456 63.100 -0.018 0.000 0.790 81 P CB 0.240 31.929 31.700 -0.018 0.000 0.780 82 V N -0.865 119.038 119.914 -0.020 0.000 3.048 82 V HA 0.310 4.431 4.120 0.001 0.000 0.303 82 V C -1.443 174.639 176.094 -0.020 0.000 1.214 82 V CA -1.145 61.144 62.300 -0.018 0.000 0.984 82 V CB 2.171 33.983 31.823 -0.018 0.000 1.054 82 V HN -0.234 nan 8.190 nan 0.000 0.430 83 N N 4.673 123.362 118.700 -0.019 0.000 2.483 83 N HA 0.380 5.121 4.740 0.001 0.000 0.264 83 N C -0.727 174.773 175.510 -0.018 0.000 1.197 83 N CA 0.485 53.524 53.050 -0.019 0.000 0.927 83 N CB 0.869 39.345 38.487 -0.018 0.000 1.065 83 N HN 0.584 nan 8.380 nan 0.000 0.461 84 I N 3.320 123.879 120.570 -0.018 0.000 2.447 84 I HA 0.264 4.435 4.170 0.001 0.000 0.287 84 I C -0.358 175.750 176.117 -0.015 0.000 1.023 84 I CA -0.692 60.597 61.300 -0.018 0.000 1.083 84 I CB 1.698 39.685 38.000 -0.022 0.000 1.245 84 I HN 0.170 nan 8.210 nan 0.000 0.434 85 I N 5.747 126.309 120.570 -0.015 0.000 2.297 85 I HA 0.357 4.528 4.170 0.001 0.000 0.291 85 I C 0.864 176.973 176.117 -0.014 0.000 1.033 85 I CA 0.049 61.342 61.300 -0.012 0.000 1.253 85 I CB 0.564 38.558 38.000 -0.011 0.000 1.396 85 I HN 0.585 nan 8.210 nan 0.000 0.476 86 G N 5.655 114.448 108.800 -0.011 0.000 2.557 86 G HA2 0.373 4.334 3.960 0.001 0.000 0.302 86 G HA3 0.373 4.334 3.960 0.001 0.000 0.302 86 G C 0.895 175.789 174.900 -0.009 0.000 1.311 86 G CA -0.538 44.555 45.100 -0.012 0.000 1.030 86 G HN 0.568 nan 8.290 nan 0.000 0.509 87 R N 0.108 120.602 120.500 -0.009 0.000 2.127 87 R HA -0.150 4.190 4.340 0.001 0.000 0.238 87 R C 2.422 178.721 176.300 -0.002 0.000 1.134 87 R CA 1.543 57.638 56.100 -0.007 0.000 0.975 87 R CB -0.177 30.119 30.300 -0.007 0.000 0.865 87 R HN 0.711 nan 8.270 nan 0.000 0.447 88 N N 1.135 119.836 118.700 0.002 0.000 2.205 88 N HA -0.196 4.545 4.740 0.001 0.000 0.186 88 N C 1.565 177.080 175.510 0.008 0.000 1.015 88 N CA 1.492 54.547 53.050 0.008 0.000 0.862 88 N CB -0.289 38.206 38.487 0.013 0.000 0.986 88 N HN 0.302 nan 8.380 nan 0.000 0.429 89 L N -0.206 121.020 121.223 0.006 0.000 2.357 89 L HA 0.210 4.551 4.340 0.001 0.000 0.211 89 L C 2.464 179.334 176.870 -0.001 0.000 1.075 89 L CA 0.039 54.883 54.840 0.007 0.000 0.830 89 L CB -0.181 41.883 42.059 0.008 0.000 0.996 89 L HN 0.001 nan 8.230 nan 0.000 0.467 90 L N 0.280 121.498 121.223 -0.009 0.000 2.079 90 L HA -0.206 4.135 4.340 0.001 0.000 0.210 90 L C 2.815 179.673 176.870 -0.020 0.000 1.081 90 L CA 2.042 56.870 54.840 -0.021 0.000 0.752 90 L CB -0.956 41.090 42.059 -0.022 0.000 0.896 90 L HN 0.457 nan 8.230 nan 0.000 0.433 91 T N -3.659 110.890 114.554 -0.009 0.000 2.867 91 T HA -0.205 4.146 4.350 0.001 0.000 0.268 91 T C 1.762 176.462 174.700 0.001 0.000 1.057 91 T CA 0.871 62.968 62.100 -0.005 0.000 1.136 91 T CB -0.251 68.617 68.868 0.000 0.000 0.874 91 T HN 0.369 nan 8.240 nan 0.000 0.466 92 Q N 0.982 120.786 119.800 0.006 0.000 2.170 92 Q HA 0.045 4.385 4.340 0.001 0.000 0.203 92 Q C 2.315 178.330 176.000 0.026 0.000 0.976 92 Q CA 1.487 57.301 55.803 0.018 0.000 0.858 92 Q CB -0.444 28.308 28.738 0.023 0.000 0.907 92 Q HN 0.859 nan 8.270 nan 0.000 0.433 93 I N -3.981 116.594 120.570 0.008 0.000 3.812 93 I HA 0.355 4.525 4.170 0.001 0.000 0.320 93 I C 0.809 176.887 176.117 -0.065 0.000 1.276 93 I CA 0.503 61.800 61.300 -0.005 0.000 1.164 93 I CB -0.003 37.964 38.000 -0.056 0.000 1.009 93 I HN 0.145 nan 8.210 nan 0.000 0.431 94 G N 1.277 110.057 108.800 -0.033 0.000 2.147 94 G HA2 -0.306 3.655 3.960 0.001 0.000 0.244 94 G HA3 -0.306 3.655 3.960 0.001 0.000 0.244 94 G C 0.249 175.117 174.900 -0.053 0.000 1.005 94 G CA 0.067 45.148 45.100 -0.031 0.000 0.713 94 G HN 0.598 nan 8.290 nan 0.000 0.515 95 C N 2.106 121.368 119.300 -0.063 0.000 2.585 95 C HA 0.776 5.236 4.460 0.001 0.000 0.406 95 C C 1.199 176.171 174.990 -0.031 0.000 1.312 95 C CA 0.821 59.803 59.018 -0.060 0.000 1.924 95 C CB -0.441 27.261 27.740 -0.065 0.000 2.578 95 C HN 1.061 nan 8.230 nan 0.000 0.580 96 T N 4.625 119.166 114.554 -0.022 0.000 2.901 96 T HA 0.610 4.960 4.350 0.001 0.000 0.293 96 T C -0.815 173.890 174.700 0.008 0.000 1.084 96 T CA -0.826 61.272 62.100 -0.005 0.000 1.008 96 T CB 0.994 69.861 68.868 -0.003 0.000 1.170 96 T HN 0.603 nan 8.240 nan 0.000 0.509 97 L N 2.037 123.279 121.223 0.031 0.000 2.307 97 L HA 0.563 4.904 4.340 0.001 0.000 0.282 97 L C 0.082 177.017 176.870 0.108 0.000 1.051 97 L CA -0.822 54.060 54.840 0.069 0.000 0.804 97 L CB 0.932 43.043 42.059 0.088 0.000 1.197 97 L HN 0.695 nan 8.230 nan 0.000 0.431 98 N N 3.503 122.287 118.700 0.141 0.000 2.287 98 N HA 0.658 5.398 4.740 0.001 0.000 0.289 98 N C -1.266 174.396 175.510 0.253 0.000 1.066 98 N CA -0.358 52.760 53.050 0.113 0.000 0.841 98 N CB 2.930 41.438 38.487 0.035 0.000 1.599 98 N HN 0.403 nan 8.380 nan 0.000 0.476 99 F N 0.000 119.939 119.950 -0.019 0.000 2.286 99 F HA 0.000 4.527 4.527 0.000 0.000 0.279 99 F CA 0.000 57.990 58.000 -0.017 0.000 1.383 99 F CB 0.000 38.984 39.000 -0.027 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574