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 1b6j_1_A DATA FIRST_RESID 1 DATA SEQUENCE PQITLWQRPL VTIRIGGQLK EALLDTGADD TVLEEMNLPG KWKPKMIGGI DATA SEQUENCE GGFIKVRQYD QIPVEIXGHK AIGTVLVGPT PVNIIGRNLL TQIGXTLNF 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 0.000 177.304 177.300 0.006 0.000 1.155 1 P CA 0.000 63.113 63.100 0.022 0.000 0.800 1 P CB 0.000 31.718 31.700 0.029 0.000 0.726 2 Q N 0.881 120.691 119.800 0.017 0.000 2.322 2 Q HA 0.681 5.073 4.340 0.086 0.000 0.265 2 Q C -1.073 174.942 176.000 0.024 0.000 0.985 2 Q CA -0.645 55.168 55.803 0.017 0.000 0.849 2 Q CB 1.084 29.837 28.738 0.026 0.000 1.274 2 Q HN 0.401 nan 8.270 nan 0.000 0.449 3 I N 3.838 124.418 120.570 0.015 0.000 2.389 3 I HA 0.291 4.513 4.170 0.086 0.000 0.288 3 I C 0.373 176.497 176.117 0.012 0.000 0.999 3 I CA -0.790 60.522 61.300 0.020 0.000 1.129 3 I CB 1.805 39.808 38.000 0.005 0.000 1.288 3 I HN 0.675 nan 8.210 nan 0.000 0.444 4 T N 3.524 118.104 114.554 0.042 0.000 2.816 4 T HA 0.461 4.863 4.350 0.086 0.000 0.282 4 T C 0.455 175.103 174.700 -0.088 0.000 0.993 4 T CA -0.608 61.493 62.100 0.000 0.000 0.994 4 T CB 1.322 70.300 68.868 0.184 0.000 1.025 4 T HN 0.474 nan 8.240 nan 0.000 0.529 5 L N 0.053 121.088 121.223 -0.315 0.000 2.965 5 L HA 0.321 4.713 4.340 0.086 0.000 0.254 5 L C 0.964 177.652 176.870 -0.302 0.000 1.220 5 L CA -0.561 54.109 54.840 -0.282 0.000 1.023 5 L CB -0.330 41.564 42.059 -0.276 0.000 1.355 5 L HN 0.768 nan 8.230 nan 0.000 0.545 6 W N 0.402 121.697 121.300 -0.008 0.000 2.425 6 W HA -0.012 4.700 4.660 0.088 0.000 0.277 6 W C 1.060 177.573 176.519 -0.009 0.000 1.231 6 W CA 0.198 57.538 57.345 -0.009 0.000 1.248 6 W CB 0.024 29.481 29.460 -0.006 0.000 1.117 6 W HN 0.200 nan 8.180 nan 0.000 0.568 7 Q N -0.221 119.682 119.800 0.171 0.000 2.399 7 Q HA 0.394 4.786 4.340 0.086 0.000 0.276 7 Q C -0.214 175.810 176.000 0.040 0.000 1.098 7 Q CA -1.209 54.653 55.803 0.097 0.000 0.827 7 Q CB 1.801 30.597 28.738 0.097 0.000 1.386 7 Q HN -0.144 nan 8.270 nan 0.000 0.443 8 R N 2.221 122.735 120.500 0.023 0.000 2.538 8 R HA 0.042 4.434 4.340 0.086 0.000 0.282 8 R C -1.902 174.401 176.300 0.004 0.000 1.009 8 R CA -0.863 55.239 56.100 0.003 0.000 1.063 8 R CB -0.063 30.238 30.300 0.001 0.000 0.945 8 R HN 0.321 nan 8.270 nan 0.000 0.414 9 P HA 0.028 nan 4.420 nan 0.000 0.235 9 P C -0.654 176.644 177.300 -0.003 0.000 1.765 9 P CA 0.277 63.374 63.100 -0.005 0.000 1.034 9 P CB 0.034 31.723 31.700 -0.018 0.000 1.984 10 L N 2.565 123.790 121.223 0.003 0.000 2.305 10 L HA 0.393 4.785 4.340 0.086 0.000 0.281 10 L C 0.853 177.727 176.870 0.006 0.000 1.085 10 L CA -0.656 54.185 54.840 0.003 0.000 0.813 10 L CB 1.418 43.480 42.059 0.004 0.000 1.157 10 L HN 0.098 nan 8.230 nan 0.000 0.436 11 V N -0.575 119.342 119.914 0.004 0.000 3.102 11 V HA 0.597 4.769 4.120 0.086 0.000 0.312 11 V C -0.115 175.984 176.094 0.008 0.000 1.135 11 V CA -0.688 61.618 62.300 0.009 0.000 1.022 11 V CB 1.887 33.716 31.823 0.010 0.000 1.056 11 V HN 0.606 nan 8.190 nan 0.000 0.436 12 T N 4.217 118.779 114.554 0.012 0.000 2.817 12 T HA 0.678 5.080 4.350 0.086 0.000 0.293 12 T C -0.016 174.691 174.700 0.012 0.000 0.964 12 T CA 0.100 62.206 62.100 0.009 0.000 1.085 12 T CB 0.484 69.358 68.868 0.010 0.000 0.921 12 T HN 0.943 nan 8.240 nan 0.000 0.502 13 I N 0.188 120.761 120.570 0.006 0.000 2.846 13 I HA 0.749 4.971 4.170 0.086 0.000 0.307 13 I C -0.564 175.554 176.117 0.000 0.000 1.053 13 I CA -1.392 59.912 61.300 0.007 0.000 1.050 13 I CB 2.129 40.131 38.000 0.003 0.000 1.239 13 I HN 0.306 nan 8.210 nan 0.000 0.439 14 R N 4.453 124.953 120.500 0.001 0.000 2.437 14 R HA 0.746 5.137 4.340 0.086 0.000 0.310 14 R C -1.391 174.903 176.300 -0.011 0.000 0.955 14 R CA -0.764 55.333 56.100 -0.006 0.000 0.851 14 R CB 2.346 32.645 30.300 -0.003 0.000 1.161 14 R HN 0.778 nan 8.270 nan 0.000 0.446 15 I N 0.317 120.875 120.570 -0.020 0.000 2.692 15 I HA 0.301 4.522 4.170 0.086 0.000 0.293 15 I C 0.553 176.645 176.117 -0.041 0.000 1.200 15 I CA 0.106 61.387 61.300 -0.031 0.000 1.036 15 I CB 2.038 40.014 38.000 -0.039 0.000 1.258 15 I HN 0.829 nan 8.210 nan 0.000 0.421 16 G N 4.412 113.186 108.800 -0.044 0.000 2.212 16 G HA2 -0.167 3.845 3.960 0.086 0.000 0.267 16 G HA3 -0.167 3.845 3.960 0.086 0.000 0.267 16 G C 1.082 175.962 174.900 -0.032 0.000 1.002 16 G CA 0.639 45.711 45.100 -0.047 0.000 0.729 16 G HN 2.141 nan 8.290 nan 0.000 0.517 17 G N -2.494 106.291 108.800 -0.024 0.000 2.176 17 G HA2 -0.204 3.808 3.960 0.086 0.000 0.253 17 G HA3 -0.204 3.808 3.960 0.086 0.000 0.253 17 G C 0.181 175.070 174.900 -0.018 0.000 0.979 17 G CA 1.028 46.117 45.100 -0.017 0.000 0.641 17 G HN 1.026 nan 8.290 nan 0.000 0.530 18 Q N -0.774 119.012 119.800 -0.022 0.000 2.297 18 Q HA 0.748 5.140 4.340 0.086 0.000 0.268 18 Q C -0.563 175.426 176.000 -0.018 0.000 1.045 18 Q CA -0.800 54.991 55.803 -0.021 0.000 0.861 18 Q CB 2.002 30.724 28.738 -0.027 0.000 1.344 18 Q HN 0.191 nan 8.270 nan 0.000 0.452 19 L N 1.524 122.739 121.223 -0.014 0.000 2.295 19 L HA 0.453 4.845 4.340 0.086 0.000 0.285 19 L C -0.243 176.620 176.870 -0.012 0.000 1.035 19 L CA 0.257 55.091 54.840 -0.010 0.000 0.806 19 L CB 1.116 43.171 42.059 -0.007 0.000 1.214 19 L HN 0.412 nan 8.230 nan 0.000 0.426 20 K N 2.358 122.751 120.400 -0.010 0.000 2.536 20 K HA 0.482 4.854 4.320 0.086 0.000 0.269 20 K C -1.240 175.356 176.600 -0.007 0.000 0.965 20 K CA -1.004 55.276 56.287 -0.011 0.000 0.860 20 K CB 2.412 34.902 32.500 -0.017 0.000 1.423 20 K HN 0.332 nan 8.250 nan 0.000 0.438 21 E N 1.005 121.200 120.200 -0.007 0.000 2.197 21 E HA 0.519 4.921 4.350 0.086 0.000 0.281 21 E C -1.112 175.484 176.600 -0.007 0.000 0.995 21 E CA -0.439 55.959 56.400 -0.004 0.000 0.808 21 E CB 1.912 31.610 29.700 -0.003 0.000 1.093 21 E HN 0.641 nan 8.360 nan 0.000 0.394 22 A N 3.031 125.848 122.820 -0.005 0.000 2.515 22 A HA 0.488 4.860 4.320 0.086 0.000 0.298 22 A C -1.288 176.292 177.584 -0.007 0.000 1.059 22 A CA -0.741 51.291 52.037 -0.008 0.000 0.698 22 A CB 1.204 20.199 19.000 -0.008 0.000 1.289 22 A HN 0.453 nan 8.150 nan 0.000 0.404 23 L N 2.011 123.228 121.223 -0.010 0.000 2.290 23 L HA 0.460 4.851 4.340 0.086 0.000 0.284 23 L C -0.477 176.385 176.870 -0.015 0.000 1.078 23 L CA -0.139 54.694 54.840 -0.012 0.000 0.815 23 L CB 0.537 42.587 42.059 -0.015 0.000 1.162 23 L HN 0.595 nan 8.230 nan 0.000 0.435 24 L N 5.200 126.414 121.223 -0.016 0.000 2.385 24 L HA 0.219 4.611 4.340 0.086 0.000 0.281 24 L C -0.246 176.611 176.870 -0.022 0.000 1.106 24 L CA 0.055 54.883 54.840 -0.019 0.000 0.856 24 L CB 0.167 42.213 42.059 -0.022 0.000 1.186 24 L HN 0.576 nan 8.230 nan 0.000 0.453 25 D N 2.239 122.627 120.400 -0.022 0.000 2.464 25 D HA 0.094 4.786 4.640 0.086 0.000 0.243 25 D C 1.235 177.521 176.300 -0.022 0.000 1.104 25 D CA -0.267 53.718 54.000 -0.024 0.000 0.883 25 D CB 1.454 42.239 40.800 -0.024 0.000 1.050 25 D HN 0.590 nan 8.370 nan 0.000 0.524 26 T N -0.393 114.147 114.554 -0.023 0.000 3.035 26 T HA 0.001 4.403 4.350 0.086 0.000 0.268 26 T C 1.613 176.302 174.700 -0.019 0.000 1.109 26 T CA 0.642 62.731 62.100 -0.018 0.000 1.119 26 T CB 0.120 68.979 68.868 -0.015 0.000 0.900 26 T HN 0.281 nan 8.240 nan 0.000 0.503 27 G N 0.499 109.284 108.800 -0.025 0.000 3.141 27 G HA2 0.540 4.552 3.960 0.086 0.000 0.218 27 G HA3 0.540 4.552 3.960 0.086 0.000 0.218 27 G C 0.309 175.191 174.900 -0.029 0.000 1.170 27 G CA -0.008 45.076 45.100 -0.027 0.000 0.769 27 G HN 0.813 nan 8.290 nan 0.000 0.546 28 A N 0.150 122.955 122.820 -0.026 0.000 2.303 28 A HA 0.568 4.940 4.320 0.086 0.000 0.320 28 A C 0.526 178.098 177.584 -0.019 0.000 1.192 28 A CA -0.527 51.494 52.037 -0.027 0.000 0.821 28 A CB 1.140 20.124 19.000 -0.027 0.000 1.188 28 A HN 0.023 nan 8.150 nan 0.000 0.492 29 D N 0.803 121.192 120.400 -0.019 0.000 2.149 29 D HA -0.032 4.660 4.640 0.086 0.000 0.201 29 D C 0.017 176.315 176.300 -0.004 0.000 0.972 29 D CA 1.463 55.458 54.000 -0.009 0.000 0.835 29 D CB 0.265 41.061 40.800 -0.006 0.000 0.966 29 D HN 0.634 nan 8.370 nan 0.000 0.476 30 D N -0.369 120.027 120.400 -0.006 0.000 2.449 30 D HA 0.263 4.955 4.640 0.086 0.000 0.250 30 D C -0.283 176.016 176.300 -0.001 0.000 1.050 30 D CA -0.281 53.720 54.000 0.002 0.000 1.024 30 D CB 1.367 42.170 40.800 0.006 0.000 1.218 30 D HN -0.265 nan 8.370 nan 0.000 0.566 31 T N 0.563 115.122 114.554 0.008 0.000 2.749 31 T HA 0.447 4.849 4.350 0.086 0.000 0.287 31 T C -0.266 174.440 174.700 0.009 0.000 0.970 31 T CA -0.501 61.603 62.100 0.006 0.000 0.980 31 T CB 0.809 69.685 68.868 0.012 0.000 0.924 31 T HN 0.043 nan 8.240 nan 0.000 0.456 32 V N 5.648 125.562 119.914 -0.001 0.000 2.483 32 V HA 0.522 4.694 4.120 0.086 0.000 0.297 32 V C -0.359 175.729 176.094 -0.009 0.000 1.027 32 V CA -0.881 61.417 62.300 -0.002 0.000 0.855 32 V CB 1.512 33.327 31.823 -0.013 0.000 0.995 32 V HN 0.728 nan 8.190 nan 0.000 0.424 33 L N 2.919 124.137 121.223 -0.009 0.000 2.330 33 L HA 0.617 5.009 4.340 0.086 0.000 0.271 33 L C 0.364 177.219 176.870 -0.025 0.000 1.013 33 L CA -0.834 53.995 54.840 -0.019 0.000 0.816 33 L CB 2.162 44.205 42.059 -0.027 0.000 1.287 33 L HN 0.593 nan 8.230 nan 0.000 0.435 34 E N 0.535 120.718 120.200 -0.028 0.000 2.422 34 E HA 0.018 4.420 4.350 0.086 0.000 0.260 34 E C -0.600 175.976 176.600 -0.040 0.000 1.108 34 E CA -0.337 56.045 56.400 -0.031 0.000 0.943 34 E CB 0.447 30.131 29.700 -0.027 0.000 0.961 34 E HN 0.348 nan 8.360 nan 0.000 0.443 35 E N 1.480 121.654 120.200 -0.043 0.000 2.652 35 E HA -0.048 4.354 4.350 0.086 0.000 0.255 35 E C -0.460 176.108 176.600 -0.054 0.000 0.952 35 E CA 1.049 57.416 56.400 -0.054 0.000 0.947 35 E CB 0.025 29.694 29.700 -0.051 0.000 0.912 35 E HN 0.334 nan 8.360 nan 0.000 0.489 36 M N 1.310 120.869 119.600 -0.068 0.000 2.643 36 M HA 0.470 5.002 4.480 0.086 0.000 0.276 36 M C -1.361 174.881 176.300 -0.097 0.000 1.200 36 M CA -1.025 54.230 55.300 -0.074 0.000 0.863 36 M CB 1.643 34.195 32.600 -0.080 0.000 1.711 36 M HN -0.024 nan 8.290 nan 0.000 0.492 37 N N 2.046 120.695 118.700 -0.084 0.000 2.472 37 N HA 0.664 5.455 4.740 0.086 0.000 0.277 37 N C -1.535 173.879 175.510 -0.160 0.000 1.081 37 N CA -0.151 52.850 53.050 -0.081 0.000 0.973 37 N CB 1.755 40.226 38.487 -0.027 0.000 1.105 37 N HN 0.590 nan 8.380 nan 0.000 0.470 38 L N 3.063 124.123 121.223 -0.272 0.000 2.408 38 L HA 0.474 4.866 4.340 0.086 0.000 0.268 38 L C -2.060 174.700 176.870 -0.184 0.000 0.986 38 L CA -1.812 52.783 54.840 -0.408 0.000 0.820 38 L CB 2.686 44.164 42.059 -0.968 0.000 1.303 38 L HN 0.283 nan 8.230 nan 0.000 0.411 39 P HA 0.311 nan 4.420 nan 0.000 0.272 39 P C -0.058 177.338 177.300 0.161 0.000 1.223 39 P CA 0.330 63.463 63.100 0.055 0.000 0.784 39 P CB 1.098 32.813 31.700 0.025 0.000 0.923 40 G N -0.856 108.065 108.800 0.202 0.000 2.662 40 G HA2 0.300 4.311 3.960 0.086 0.000 0.686 40 G HA3 0.300 4.311 3.960 0.086 0.000 0.686 40 G C -0.484 174.597 174.900 0.302 0.000 1.271 40 G CA -0.304 44.934 45.100 0.231 0.000 0.816 40 G HN 0.689 nan 8.290 nan 0.000 0.608 41 K N 0.629 121.118 120.400 0.149 0.000 2.237 41 K HA 0.678 5.050 4.320 0.086 0.000 0.270 41 K C 0.507 177.083 176.600 -0.040 0.000 1.015 41 K CA 0.591 56.884 56.287 0.010 0.000 0.949 41 K CB 0.621 33.075 32.500 -0.077 0.000 0.976 41 K HN 1.810 nan 8.250 nan 0.000 0.472 42 W N -1.255 119.878 121.300 -0.278 0.000 2.864 42 W HA 0.751 5.455 4.660 0.073 0.000 0.343 42 W C -0.377 175.982 176.519 -0.267 0.000 1.109 42 W CA -0.928 56.108 57.345 -0.514 0.000 1.192 42 W CB 0.513 29.369 29.460 -1.006 0.000 1.426 42 W HN 0.795 nan 8.180 nan 0.000 0.529 43 K N 2.317 122.759 120.400 0.069 0.000 2.259 43 K HA 0.663 5.035 4.320 0.086 0.000 0.252 43 K C -3.078 173.672 176.600 0.250 0.000 0.936 43 K CA -1.776 54.530 56.287 0.031 0.000 0.810 43 K CB 1.025 33.518 32.500 -0.012 0.000 1.143 43 K HN 0.320 nan 8.250 nan 0.000 0.427 44 P HA 0.418 nan 4.420 nan 0.000 0.271 44 P C -0.485 176.898 177.300 0.137 0.000 1.216 44 P CA -0.066 63.197 63.100 0.271 0.000 0.771 44 P CB 1.090 32.922 31.700 0.221 0.000 0.864 45 K N 2.040 122.510 120.400 0.116 0.000 2.509 45 K HA 0.787 5.159 4.320 0.086 0.000 0.266 45 K C -1.125 175.531 176.600 0.093 0.000 0.987 45 K CA -0.657 55.683 56.287 0.088 0.000 0.868 45 K CB 1.491 34.037 32.500 0.077 0.000 1.421 45 K HN 0.457 nan 8.250 nan 0.000 0.444 46 M N 2.253 121.921 119.600 0.114 0.000 2.259 46 M HA 0.630 5.162 4.480 0.086 0.000 0.304 46 M C -0.590 175.847 176.300 0.228 0.000 1.019 46 M CA -0.985 54.420 55.300 0.174 0.000 0.922 46 M CB 1.415 34.129 32.600 0.191 0.000 1.600 46 M HN 0.769 nan 8.290 nan 0.000 0.433 47 I N -0.688 119.979 120.570 0.162 0.000 2.846 47 I HA 1.027 5.249 4.170 0.086 0.000 0.307 47 I C -0.202 175.718 176.117 -0.329 0.000 1.053 47 I CA -0.902 60.404 61.300 0.009 0.000 1.050 47 I CB 2.174 40.154 38.000 -0.033 0.000 1.239 47 I HN 0.642 nan 8.210 nan 0.000 0.439 48 G N 1.279 109.662 108.800 -0.696 0.000 2.420 48 G HA2 0.721 4.732 3.960 0.086 0.000 0.331 48 G HA3 0.721 4.732 3.960 0.086 0.000 0.331 48 G C -0.626 173.969 174.900 -0.508 0.000 1.168 48 G CA -0.581 43.827 45.100 -1.155 0.000 0.936 48 G HN 1.076 nan 8.290 nan 0.000 0.479 49 G N -0.124 108.443 108.800 -0.387 0.000 3.222 49 G HA2 0.434 4.445 3.960 0.086 0.000 0.263 49 G HA3 0.434 4.445 3.960 0.086 0.000 0.263 49 G C 0.621 175.430 174.900 -0.152 0.000 1.312 49 G CA -0.416 44.561 45.100 -0.204 0.000 0.934 49 G HN 0.609 nan 8.290 nan 0.000 0.577 50 I N 0.349 120.863 120.570 -0.093 0.000 2.286 50 I HA 0.077 4.299 4.170 0.086 0.000 0.248 50 I C 2.329 178.420 176.117 -0.044 0.000 1.115 50 I CA 2.245 63.508 61.300 -0.060 0.000 1.392 50 I CB -0.115 37.859 38.000 -0.044 0.000 1.065 50 I HN 0.449 nan 8.210 nan 0.000 0.418 51 G N -0.746 108.028 108.800 -0.044 0.000 2.939 51 G HA2 0.510 4.522 3.960 0.086 0.000 0.210 51 G HA3 0.510 4.522 3.960 0.086 0.000 0.210 51 G C 0.681 175.580 174.900 -0.002 0.000 1.160 51 G CA 0.426 45.515 45.100 -0.019 0.000 0.770 51 G HN 0.819 nan 8.290 nan 0.000 0.543 52 G N -0.973 107.810 108.800 -0.028 0.000 2.278 52 G HA2 0.220 4.231 3.960 0.086 0.000 0.265 52 G HA3 0.220 4.231 3.960 0.086 0.000 0.265 52 G C -1.390 173.478 174.900 -0.055 0.000 1.329 52 G CA -1.124 44.001 45.100 0.041 0.000 1.017 52 G HN 0.086 nan 8.290 nan 0.000 0.472 53 F N 0.967 120.917 119.950 0.001 0.000 2.425 53 F HA 0.798 5.331 4.527 0.010 0.000 0.331 53 F C 1.057 176.858 175.800 0.001 0.000 1.085 53 F CA -0.360 57.641 58.000 0.002 0.000 1.028 53 F CB 1.692 40.694 39.000 0.003 0.000 1.177 53 F HN 0.602 nan 8.300 nan 0.000 0.487 54 I N -0.944 119.707 120.570 0.136 0.000 2.934 54 I HA 0.601 4.823 4.170 0.086 0.000 0.306 54 I C -1.347 174.825 176.117 0.092 0.000 1.110 54 I CA -1.227 60.123 61.300 0.083 0.000 1.019 54 I CB 2.354 40.367 38.000 0.021 0.000 1.227 54 I HN 0.363 nan 8.210 nan 0.000 0.434 55 K N 3.054 123.491 120.400 0.062 0.000 2.183 55 K HA 0.660 5.032 4.320 0.086 0.000 0.274 55 K C -0.672 175.938 176.600 0.017 0.000 1.009 55 K CA -0.658 55.661 56.287 0.054 0.000 0.888 55 K CB 2.021 34.550 32.500 0.048 0.000 1.078 55 K HN 0.585 nan 8.250 nan 0.000 0.459 56 V N -0.197 119.728 119.914 0.018 0.000 3.141 56 V HA 0.592 4.764 4.120 0.086 0.000 0.312 56 V C -0.790 175.277 176.094 -0.044 0.000 1.157 56 V CA -1.343 60.944 62.300 -0.022 0.000 1.041 56 V CB 1.920 33.744 31.823 0.002 0.000 1.071 56 V HN 0.668 nan 8.190 nan 0.000 0.441 57 R N 1.393 121.816 120.500 -0.129 0.000 2.338 57 R HA 0.491 4.883 4.340 0.086 0.000 0.317 57 R C -0.717 175.542 176.300 -0.069 0.000 0.968 57 R CA -0.433 55.534 56.100 -0.222 0.000 0.849 57 R CB 1.827 31.681 30.300 -0.743 0.000 1.128 57 R HN 0.885 nan 8.270 nan 0.000 0.448 58 Q N 3.378 123.177 119.800 -0.002 0.000 2.331 58 Q HA 0.208 4.600 4.340 0.086 0.000 0.257 58 Q C -1.456 174.498 176.000 -0.077 0.000 0.957 58 Q CA -0.437 55.377 55.803 0.018 0.000 0.923 58 Q CB 0.738 29.508 28.738 0.053 0.000 1.212 58 Q HN 0.519 nan 8.270 nan 0.000 0.443 59 Y N 2.590 122.956 120.300 0.110 0.000 2.335 59 Y HA 0.308 4.912 4.550 0.089 0.000 0.338 59 Y C -0.226 175.715 175.900 0.069 0.000 0.977 59 Y CA -0.763 57.400 58.100 0.106 0.000 1.114 59 Y CB 1.478 39.986 38.460 0.081 0.000 1.182 59 Y HN 0.595 nan 8.280 nan 0.000 0.463 60 D N 1.852 122.367 120.400 0.191 0.000 2.277 60 D HA 0.126 4.818 4.640 0.086 0.000 0.250 60 D C -0.181 176.185 176.300 0.110 0.000 1.032 60 D CA -0.506 53.566 54.000 0.121 0.000 0.947 60 D CB 1.350 42.197 40.800 0.078 0.000 1.159 60 D HN 0.596 nan 8.370 nan 0.000 0.460 61 Q N 0.143 119.989 119.800 0.077 0.000 2.435 61 Q HA -0.181 4.210 4.340 0.086 0.000 0.312 61 Q C -0.917 175.118 176.000 0.059 0.000 1.333 61 Q CA 0.299 56.138 55.803 0.059 0.000 0.883 61 Q CB -0.616 28.152 28.738 0.050 0.000 1.170 61 Q HN 0.324 nan 8.270 nan 0.000 0.443 62 I N 1.760 122.366 120.570 0.061 0.000 2.315 62 I HA 0.319 4.541 4.170 0.086 0.000 0.291 62 I C -2.020 174.111 176.117 0.024 0.000 1.006 62 I CA -2.260 59.064 61.300 0.041 0.000 1.265 62 I CB 0.891 38.911 38.000 0.034 0.000 1.387 62 I HN 0.047 nan 8.210 nan 0.000 0.475 63 P HA 0.229 nan 4.420 nan 0.000 0.276 63 P C -0.807 176.496 177.300 0.005 0.000 1.235 63 P CA -0.067 63.041 63.100 0.012 0.000 0.772 63 P CB 0.907 32.612 31.700 0.009 0.000 0.871 64 V N 2.936 122.857 119.914 0.011 0.000 2.623 64 V HA 0.302 4.474 4.120 0.086 0.000 0.304 64 V C -0.133 175.972 176.094 0.018 0.000 1.054 64 V CA -0.638 61.667 62.300 0.008 0.000 0.882 64 V CB 2.025 33.853 31.823 0.008 0.000 1.002 64 V HN 0.461 nan 8.190 nan 0.000 0.424 65 E N 4.440 124.650 120.200 0.016 0.000 2.109 65 E HA 0.631 5.033 4.350 0.086 0.000 0.278 65 E C -1.041 175.581 176.600 0.037 0.000 0.954 65 E CA -0.352 56.065 56.400 0.028 0.000 0.779 65 E CB 1.058 30.767 29.700 0.015 0.000 1.093 65 E HN 0.626 nan 8.360 nan 0.000 0.401 69 H N 1.636 120.706 119.070 0.001 0.000 2.562 69 H HA 0.571 5.179 4.556 0.086 0.000 0.314 69 H C 0.353 175.682 175.328 0.001 0.000 1.079 69 H CA 0.289 56.338 56.048 0.002 0.000 1.349 69 H CB 1.485 31.249 29.762 0.002 0.000 1.432 69 H HN 0.388 nan 8.280 nan 0.000 0.479 70 K N 1.605 122.051 120.400 0.077 0.000 2.218 70 K HA 0.681 5.052 4.320 0.086 0.000 0.276 70 K C -0.349 176.284 176.600 0.056 0.000 1.022 70 K CA -0.127 56.189 56.287 0.049 0.000 0.946 70 K CB 1.013 33.525 32.500 0.020 0.000 1.000 70 K HN 0.801 nan 8.250 nan 0.000 0.468 71 A N 1.056 123.900 122.820 0.040 0.000 2.594 71 A HA 0.820 5.192 4.320 0.086 0.000 0.295 71 A C -1.271 176.328 177.584 0.026 0.000 1.071 71 A CA -0.589 51.468 52.037 0.034 0.000 0.685 71 A CB 1.120 20.140 19.000 0.033 0.000 1.285 71 A HN 0.729 nan 8.150 nan 0.000 0.405 72 I N 1.511 122.097 120.570 0.026 0.000 2.529 72 I HA 0.627 4.849 4.170 0.086 0.000 0.284 72 I C 0.385 176.519 176.117 0.029 0.000 1.088 72 I CA -0.136 61.180 61.300 0.026 0.000 1.062 72 I CB 2.010 40.025 38.000 0.024 0.000 1.218 72 I HN 0.990 nan 8.210 nan 0.000 0.442 73 G N 3.122 111.942 108.800 0.034 0.000 2.634 73 G HA2 0.406 4.418 3.960 0.086 0.000 0.309 73 G HA3 0.406 4.418 3.960 0.086 0.000 0.309 73 G C -1.165 173.767 174.900 0.053 0.000 1.299 73 G CA -0.442 44.682 45.100 0.039 0.000 0.798 73 G HN 0.259 nan 8.290 nan 0.000 0.490 74 T N 0.487 115.074 114.554 0.055 0.000 2.870 74 T HA 0.472 4.873 4.350 0.086 0.000 0.300 74 T C -0.191 174.554 174.700 0.075 0.000 0.989 74 T CA 0.137 62.281 62.100 0.074 0.000 1.139 74 T CB 1.141 70.046 68.868 0.062 0.000 0.920 74 T HN 0.475 nan 8.240 nan 0.000 0.537 75 V N 5.246 125.226 119.914 0.111 0.000 2.531 75 V HA 0.447 4.619 4.120 0.086 0.000 0.301 75 V C -0.191 175.992 176.094 0.148 0.000 1.034 75 V CA -0.890 61.468 62.300 0.097 0.000 0.865 75 V CB 1.663 33.525 31.823 0.065 0.000 0.995 75 V HN 0.717 nan 8.190 nan 0.000 0.424 76 L N 4.907 126.187 121.223 0.095 0.000 2.322 76 L HA 0.726 5.118 4.340 0.086 0.000 0.279 76 L C -0.692 176.220 176.870 0.069 0.000 1.036 76 L CA -0.851 54.044 54.840 0.091 0.000 0.807 76 L CB 1.932 44.020 42.059 0.048 0.000 1.226 76 L HN 0.325 nan 8.230 nan 0.000 0.433 77 V N 1.686 121.641 119.914 0.069 0.000 2.487 77 V HA 0.931 5.103 4.120 0.086 0.000 0.298 77 V C 0.277 176.349 176.094 -0.036 0.000 1.028 77 V CA -0.249 62.061 62.300 0.016 0.000 0.860 77 V CB 1.387 33.234 31.823 0.041 0.000 0.991 77 V HN 1.000 nan 8.190 nan 0.000 0.427 78 G N 4.939 113.716 108.800 -0.038 0.000 2.430 78 G HA2 0.492 4.504 3.960 0.086 0.000 0.300 78 G HA3 0.492 4.504 3.960 0.086 0.000 0.300 78 G C -3.284 171.595 174.900 -0.035 0.000 1.330 78 G CA -0.709 44.363 45.100 -0.045 0.000 0.813 78 G HN 0.408 nan 8.290 nan 0.000 0.487 79 P HA 0.218 nan 4.420 nan 0.000 0.264 79 P C -0.262 177.025 177.300 -0.022 0.000 1.537 79 P CA 0.577 63.663 63.100 -0.023 0.000 1.189 79 P CB 0.370 32.060 31.700 -0.017 0.000 1.687 80 T N 3.507 118.047 114.554 -0.023 0.000 2.856 80 T HA 0.430 4.832 4.350 0.086 0.000 0.283 80 T C -1.264 173.423 174.700 -0.021 0.000 1.008 80 T CA -2.301 59.784 62.100 -0.024 0.000 0.997 80 T CB 1.238 70.091 68.868 -0.025 0.000 0.992 80 T HN 0.077 nan 8.240 nan 0.000 0.454 81 P HA 0.080 nan 4.420 nan 0.000 0.220 81 P C 0.280 177.570 177.300 -0.017 0.000 1.148 81 P CA 0.553 63.642 63.100 -0.018 0.000 0.803 81 P CB 0.305 31.994 31.700 -0.018 0.000 0.782 82 V N -0.308 119.595 119.914 -0.019 0.000 3.120 82 V HA 0.328 4.500 4.120 0.086 0.000 0.303 82 V C -1.414 174.669 176.094 -0.018 0.000 1.238 82 V CA -1.110 61.179 62.300 -0.017 0.000 1.008 82 V CB 2.256 34.070 31.823 -0.016 0.000 1.064 82 V HN -0.162 nan 8.190 nan 0.000 0.434 83 N N 4.997 123.687 118.700 -0.017 0.000 2.497 83 N HA 0.420 5.212 4.740 0.086 0.000 0.268 83 N C -0.389 175.112 175.510 -0.016 0.000 1.171 83 N CA 0.270 53.310 53.050 -0.017 0.000 0.948 83 N CB 0.869 39.346 38.487 -0.016 0.000 1.069 83 N HN 0.773 nan 8.380 nan 0.000 0.460 84 I N -1.042 119.518 120.570 -0.016 0.000 2.545 84 I HA 0.502 4.724 4.170 0.086 0.000 0.292 84 I C -0.822 175.288 176.117 -0.012 0.000 1.040 84 I CA -0.944 60.346 61.300 -0.016 0.000 1.068 84 I CB 1.823 39.811 38.000 -0.020 0.000 1.251 84 I HN 0.069 nan 8.210 nan 0.000 0.424 85 I N 5.262 125.825 120.570 -0.012 0.000 2.307 85 I HA 0.441 4.663 4.170 0.086 0.000 0.289 85 I C 0.928 177.038 176.117 -0.010 0.000 1.021 85 I CA 0.093 61.388 61.300 -0.008 0.000 1.224 85 I CB 0.674 38.669 38.000 -0.008 0.000 1.376 85 I HN 0.902 nan 8.210 nan 0.000 0.470 86 G N 5.673 114.469 108.800 -0.007 0.000 2.537 86 G HA2 0.337 4.349 3.960 0.086 0.000 0.297 86 G HA3 0.337 4.349 3.960 0.086 0.000 0.297 86 G C 0.897 175.793 174.900 -0.006 0.000 1.310 86 G CA -0.501 44.594 45.100 -0.009 0.000 1.027 86 G HN 0.577 nan 8.290 nan 0.000 0.505 87 R N 0.147 120.644 120.500 -0.006 0.000 2.159 87 R HA -0.135 4.257 4.340 0.086 0.000 0.237 87 R C 2.380 178.680 176.300 0.000 0.000 1.131 87 R CA 1.382 57.479 56.100 -0.004 0.000 0.982 87 R CB -0.148 30.150 30.300 -0.004 0.000 0.868 87 R HN 0.705 nan 8.270 nan 0.000 0.453 88 N N 1.145 119.848 118.700 0.004 0.000 2.223 88 N HA -0.190 4.601 4.740 0.086 0.000 0.185 88 N C 1.545 177.061 175.510 0.010 0.000 1.016 88 N CA 1.454 54.509 53.050 0.009 0.000 0.863 88 N CB -0.243 38.253 38.487 0.015 0.000 0.983 88 N HN 0.296 nan 8.380 nan 0.000 0.429 89 L N -0.183 121.045 121.223 0.008 0.000 2.357 89 L HA 0.217 4.608 4.340 0.086 0.000 0.211 89 L C 2.459 179.329 176.870 0.001 0.000 1.075 89 L CA 0.020 54.865 54.840 0.008 0.000 0.830 89 L CB -0.152 41.913 42.059 0.010 0.000 0.996 89 L HN -0.004 nan 8.230 nan 0.000 0.467 90 L N 0.248 121.467 121.223 -0.006 0.000 2.083 90 L HA -0.186 4.206 4.340 0.086 0.000 0.209 90 L C 2.799 179.659 176.870 -0.017 0.000 1.083 90 L CA 1.952 56.782 54.840 -0.017 0.000 0.752 90 L CB -0.912 41.136 42.059 -0.018 0.000 0.899 90 L HN 0.454 nan 8.230 nan 0.000 0.433 91 T N -3.597 110.953 114.554 -0.007 0.000 2.867 91 T HA -0.200 4.202 4.350 0.086 0.000 0.268 91 T C 1.745 176.445 174.700 -0.000 0.000 1.057 91 T CA 0.831 62.928 62.100 -0.005 0.000 1.136 91 T CB -0.253 68.615 68.868 -0.000 0.000 0.874 91 T HN 0.379 nan 8.240 nan 0.000 0.466 92 Q N 1.040 120.843 119.800 0.005 0.000 2.170 92 Q HA 0.053 4.445 4.340 0.086 0.000 0.203 92 Q C 2.356 178.368 176.000 0.020 0.000 0.976 92 Q CA 1.435 57.246 55.803 0.015 0.000 0.858 92 Q CB -0.465 28.285 28.738 0.020 0.000 0.907 92 Q HN 0.845 nan 8.270 nan 0.000 0.433 93 I N -3.363 117.211 120.570 0.005 0.000 3.812 93 I HA 0.336 4.558 4.170 0.086 0.000 0.320 93 I C 0.784 176.873 176.117 -0.046 0.000 1.276 93 I CA 0.177 61.473 61.300 -0.006 0.000 1.164 93 I CB -0.332 37.635 38.000 -0.055 0.000 1.009 93 I HN 0.071 nan 8.210 nan 0.000 0.431 97 L N 1.965 123.196 121.223 0.013 0.000 2.295 97 L HA 0.621 5.012 4.340 0.086 0.000 0.285 97 L C -0.115 176.786 176.870 0.052 0.000 1.035 97 L CA -0.861 54.011 54.840 0.053 0.000 0.806 97 L CB 1.144 43.260 42.059 0.095 0.000 1.214 97 L HN 0.661 nan 8.230 nan 0.000 0.426 98 N N 3.905 122.653 118.700 0.080 0.000 2.225 98 N HA 0.703 5.494 4.740 0.086 0.000 0.298 98 N C -1.199 174.406 175.510 0.158 0.000 1.076 98 N CA -0.334 52.725 53.050 0.015 0.000 0.792 98 N CB 3.005 41.484 38.487 -0.013 0.000 1.498 98 N HN 0.425 nan 8.380 nan 0.000 0.474 99 F N 0.000 119.936 119.950 -0.023 0.000 2.286 99 F HA 0.000 4.578 4.527 0.086 0.000 0.279 99 F CA 0.000 57.986 58.000 -0.023 0.000 1.383 99 F CB 0.000 38.980 39.000 -0.034 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574