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 3kfn_1_A DATA FIRST_RESID 1 DATA SEQUENCE PQITLWKRPL VTIKIGGQLK EALLDTGADD TVLEEMNLPG RWKPKMIGGI DATA SEQUENCE GGFIKVRQYD QILIEICGHK 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 0.000 177.290 177.300 -0.017 0.000 1.155 1 P CA 0.000 63.105 63.100 0.008 0.000 0.800 1 P CB 0.000 31.706 31.700 0.010 0.000 0.726 2 Q N 0.688 120.477 119.800 -0.018 0.000 2.322 2 Q HA 0.660 5.006 4.340 0.010 0.000 0.265 2 Q C -1.070 174.891 176.000 -0.066 0.000 0.985 2 Q CA -0.658 55.121 55.803 -0.040 0.000 0.849 2 Q CB 1.013 29.735 28.738 -0.028 0.000 1.274 2 Q HN 0.376 nan 8.270 nan 0.000 0.449 3 I N 4.218 124.728 120.570 -0.099 0.000 2.355 3 I HA 0.252 4.428 4.170 0.010 0.000 0.288 3 I C 0.374 176.349 176.117 -0.238 0.000 0.999 3 I CA -0.691 60.528 61.300 -0.135 0.000 1.163 3 I CB 1.722 39.661 38.000 -0.102 0.000 1.316 3 I HN 0.698 nan 8.210 nan 0.000 0.454 4 T N 3.657 117.973 114.554 -0.396 0.000 2.816 4 T HA 0.491 4.847 4.350 0.010 0.000 0.282 4 T C 0.473 174.783 174.700 -0.649 0.000 0.993 4 T CA -0.607 61.043 62.100 -0.751 0.000 0.994 4 T CB 1.549 69.444 68.868 -1.622 0.000 1.025 4 T HN 0.481 nan 8.240 nan 0.000 0.529 5 L N 0.109 120.905 121.223 -0.712 0.000 3.014 5 L HA 0.256 4.602 4.340 0.010 0.000 0.263 5 L C 1.514 178.249 176.870 -0.224 0.000 1.207 5 L CA -0.623 54.000 54.840 -0.360 0.000 1.017 5 L CB -0.042 41.871 42.059 -0.243 0.000 1.360 5 L HN 0.724 nan 8.230 nan 0.000 0.560 6 W N 1.239 122.530 121.300 -0.015 0.000 2.392 6 W HA 0.000 4.667 4.660 0.011 0.000 0.279 6 W C 0.907 177.417 176.519 -0.014 0.000 1.225 6 W CA 0.317 57.653 57.345 -0.015 0.000 1.233 6 W CB -0.347 29.106 29.460 -0.011 0.000 1.122 6 W HN 0.106 nan 8.180 nan 0.000 0.561 7 K N -0.056 120.453 120.400 0.182 0.000 2.395 7 K HA 0.409 4.735 4.320 0.010 0.000 0.245 7 K C 0.046 176.663 176.600 0.029 0.000 1.017 7 K CA -1.192 55.157 56.287 0.103 0.000 0.852 7 K CB 1.986 34.559 32.500 0.121 0.000 1.311 7 K HN -0.363 nan 8.250 nan 0.000 0.452 8 R N 2.192 122.703 120.500 0.018 0.000 2.538 8 R HA 0.029 4.375 4.340 0.010 0.000 0.282 8 R C -1.937 174.354 176.300 -0.015 0.000 1.009 8 R CA -1.028 55.068 56.100 -0.006 0.000 1.063 8 R CB -0.073 30.226 30.300 -0.002 0.000 0.945 8 R HN 0.270 nan 8.270 nan 0.000 0.414 9 P HA 0.035 nan 4.420 nan 0.000 0.241 9 P C -0.738 176.545 177.300 -0.028 0.000 1.760 9 P CA 0.228 63.302 63.100 -0.042 0.000 1.081 9 P CB 0.027 31.690 31.700 -0.062 0.000 1.975 10 L N 2.833 124.047 121.223 -0.015 0.000 2.305 10 L HA 0.438 4.784 4.340 0.010 0.000 0.281 10 L C 0.929 177.795 176.870 -0.007 0.000 1.085 10 L CA -0.711 54.123 54.840 -0.009 0.000 0.813 10 L CB 1.354 43.411 42.059 -0.002 0.000 1.157 10 L HN 0.109 nan 8.230 nan 0.000 0.436 11 V N -0.620 119.290 119.914 -0.008 0.000 3.102 11 V HA 0.603 4.729 4.120 0.010 0.000 0.312 11 V C -0.042 176.052 176.094 0.001 0.000 1.135 11 V CA -0.652 61.646 62.300 -0.003 0.000 1.022 11 V CB 1.935 33.754 31.823 -0.007 0.000 1.056 11 V HN 0.619 nan 8.190 nan 0.000 0.436 12 T N 4.179 118.736 114.554 0.006 0.000 2.869 12 T HA 0.652 5.008 4.350 0.010 0.000 0.295 12 T C 0.030 174.735 174.700 0.008 0.000 0.987 12 T CA 0.203 62.307 62.100 0.006 0.000 1.109 12 T CB 0.409 69.282 68.868 0.009 0.000 0.932 12 T HN 0.931 nan 8.240 nan 0.000 0.518 13 I N -0.327 120.245 120.570 0.004 0.000 2.957 13 I HA 0.793 4.969 4.170 0.010 0.000 0.310 13 I C -0.660 175.457 176.117 0.001 0.000 1.063 13 I CA -1.342 59.961 61.300 0.005 0.000 1.033 13 I CB 2.241 40.240 38.000 -0.001 0.000 1.230 13 I HN 0.354 nan 8.210 nan 0.000 0.447 14 K N 4.471 124.872 120.400 0.001 0.000 2.345 14 K HA 0.738 5.064 4.320 0.010 0.000 0.255 14 K C -1.720 174.874 176.600 -0.010 0.000 0.934 14 K CA -0.724 55.560 56.287 -0.005 0.000 0.801 14 K CB 2.216 34.714 32.500 -0.003 0.000 1.137 14 K HN 0.815 nan 8.250 nan 0.000 0.424 15 I N 2.544 123.102 120.570 -0.019 0.000 2.680 15 I HA 0.329 4.505 4.170 0.010 0.000 0.291 15 I C 0.123 176.215 176.117 -0.041 0.000 1.244 15 I CA 0.006 61.288 61.300 -0.030 0.000 1.042 15 I CB 1.810 39.788 38.000 -0.036 0.000 1.277 15 I HN 0.861 nan 8.210 nan 0.000 0.423 16 G N 4.708 113.480 108.800 -0.047 0.000 2.283 16 G HA2 -0.137 3.829 3.960 0.010 0.000 0.280 16 G HA3 -0.137 3.829 3.960 0.010 0.000 0.280 16 G C 1.058 175.937 174.900 -0.035 0.000 1.029 16 G CA 0.628 45.697 45.100 -0.051 0.000 0.840 16 G HN 2.168 nan 8.290 nan 0.000 0.505 17 G N -2.093 106.692 108.800 -0.025 0.000 2.168 17 G HA2 -0.259 3.707 3.960 0.010 0.000 0.263 17 G HA3 -0.259 3.707 3.960 0.010 0.000 0.263 17 G C 0.228 175.118 174.900 -0.017 0.000 0.977 17 G CA 1.257 46.346 45.100 -0.018 0.000 0.659 17 G HN 1.205 nan 8.290 nan 0.000 0.533 18 Q N -0.677 119.111 119.800 -0.021 0.000 2.309 18 Q HA 0.716 5.062 4.340 0.010 0.000 0.264 18 Q C 0.162 176.153 176.000 -0.015 0.000 1.008 18 Q CA -0.826 54.965 55.803 -0.019 0.000 0.853 18 Q CB 1.934 30.657 28.738 -0.025 0.000 1.314 18 Q HN 0.299 nan 8.270 nan 0.000 0.448 19 L N 2.236 123.452 121.223 -0.012 0.000 2.292 19 L HA 0.486 4.832 4.340 0.010 0.000 0.284 19 L C -0.131 176.733 176.870 -0.010 0.000 1.065 19 L CA -0.201 54.634 54.840 -0.008 0.000 0.806 19 L CB 0.752 42.808 42.059 -0.005 0.000 1.175 19 L HN 0.478 nan 8.230 nan 0.000 0.431 20 K N 1.875 122.270 120.400 -0.009 0.000 2.433 20 K HA 0.464 4.790 4.320 0.010 0.000 0.252 20 K C -1.203 175.393 176.600 -0.007 0.000 1.015 20 K CA -0.863 55.418 56.287 -0.010 0.000 0.860 20 K CB 2.645 35.136 32.500 -0.015 0.000 1.359 20 K HN 0.434 nan 8.250 nan 0.000 0.452 21 E N 0.518 120.714 120.200 -0.007 0.000 2.179 21 E HA 0.609 4.965 4.350 0.010 0.000 0.275 21 E C -1.650 174.945 176.600 -0.008 0.000 0.945 21 E CA -0.640 55.757 56.400 -0.005 0.000 0.792 21 E CB 1.595 31.293 29.700 -0.004 0.000 1.125 21 E HN 0.613 nan 8.360 nan 0.000 0.397 22 A N 3.447 126.262 122.820 -0.009 0.000 2.566 22 A HA 0.560 4.886 4.320 0.010 0.000 0.292 22 A C -1.861 175.715 177.584 -0.014 0.000 1.112 22 A CA -0.755 51.275 52.037 -0.012 0.000 0.707 22 A CB 1.334 20.326 19.000 -0.012 0.000 1.302 22 A HN 0.524 nan 8.150 nan 0.000 0.409 23 L N 1.217 122.430 121.223 -0.017 0.000 2.275 23 L HA 0.512 4.858 4.340 0.010 0.000 0.288 23 L C -0.627 176.228 176.870 -0.025 0.000 1.046 23 L CA -0.344 54.484 54.840 -0.021 0.000 0.805 23 L CB 0.755 42.802 42.059 -0.021 0.000 1.193 23 L HN 0.588 nan 8.230 nan 0.000 0.426 24 L N 5.077 126.282 121.223 -0.030 0.000 2.485 24 L HA 0.192 4.538 4.340 0.010 0.000 0.279 24 L C -0.402 176.447 176.870 -0.036 0.000 1.124 24 L CA 0.113 54.932 54.840 -0.035 0.000 0.888 24 L CB 0.002 42.034 42.059 -0.045 0.000 1.217 24 L HN 0.601 nan 8.230 nan 0.000 0.464 25 D N 1.961 122.342 120.400 -0.031 0.000 2.446 25 D HA 0.098 4.744 4.640 0.010 0.000 0.251 25 D C 1.260 177.544 176.300 -0.028 0.000 1.137 25 D CA -0.378 53.604 54.000 -0.030 0.000 0.890 25 D CB 1.353 42.137 40.800 -0.028 0.000 1.071 25 D HN 0.558 nan 8.370 nan 0.000 0.528 26 T N -0.275 114.261 114.554 -0.029 0.000 2.929 26 T HA -0.033 4.323 4.350 0.010 0.000 0.271 26 T C 1.714 176.401 174.700 -0.020 0.000 1.085 26 T CA 0.850 62.937 62.100 -0.023 0.000 1.125 26 T CB -0.038 68.817 68.868 -0.021 0.000 0.874 26 T HN 0.296 nan 8.240 nan 0.000 0.494 27 G N 0.663 109.448 108.800 -0.026 0.000 3.088 27 G HA2 0.504 4.470 3.960 0.010 0.000 0.212 27 G HA3 0.504 4.470 3.960 0.010 0.000 0.212 27 G C 0.373 175.257 174.900 -0.027 0.000 1.173 27 G CA 0.003 45.087 45.100 -0.026 0.000 0.779 27 G HN 0.836 nan 8.290 nan 0.000 0.540 28 A N 0.314 123.120 122.820 -0.024 0.000 2.260 28 A HA 0.528 4.854 4.320 0.010 0.000 0.314 28 A C 0.686 178.262 177.584 -0.014 0.000 1.257 28 A CA -0.516 51.507 52.037 -0.023 0.000 0.871 28 A CB 0.879 19.866 19.000 -0.022 0.000 1.166 28 A HN 0.056 nan 8.150 nan 0.000 0.522 29 D N 0.917 121.311 120.400 -0.010 0.000 2.178 29 D HA -0.036 4.610 4.640 0.010 0.000 0.202 29 D C -0.118 176.185 176.300 0.004 0.000 0.974 29 D CA 1.544 55.544 54.000 -0.001 0.000 0.841 29 D CB 0.278 41.081 40.800 0.005 0.000 0.953 29 D HN 0.599 nan 8.370 nan 0.000 0.478 30 D N -0.798 119.604 120.400 0.004 0.000 2.490 30 D HA 0.257 4.903 4.640 0.010 0.000 0.232 30 D C -0.389 175.915 176.300 0.008 0.000 1.053 30 D CA -0.365 53.642 54.000 0.012 0.000 0.914 30 D CB 1.737 42.549 40.800 0.020 0.000 1.431 30 D HN -0.291 nan 8.370 nan 0.000 0.483 31 T N 0.534 115.096 114.554 0.015 0.000 2.806 31 T HA 0.489 4.845 4.350 0.010 0.000 0.290 31 T C -0.219 174.489 174.700 0.014 0.000 0.966 31 T CA -0.397 61.709 62.100 0.010 0.000 1.060 31 T CB 0.905 69.780 68.868 0.013 0.000 0.927 31 T HN 0.028 nan 8.240 nan 0.000 0.485 32 V N 5.206 125.123 119.914 0.005 0.000 2.569 32 V HA 0.497 4.623 4.120 0.010 0.000 0.301 32 V C -0.534 175.558 176.094 -0.003 0.000 1.044 32 V CA -0.795 61.508 62.300 0.005 0.000 0.874 32 V CB 1.639 33.461 31.823 -0.002 0.000 1.002 32 V HN 0.720 nan 8.190 nan 0.000 0.424 33 L N 3.340 124.561 121.223 -0.003 0.000 2.319 33 L HA 0.615 4.961 4.340 0.010 0.000 0.267 33 L C 0.563 177.422 176.870 -0.018 0.000 1.011 33 L CA -0.832 54.000 54.840 -0.013 0.000 0.818 33 L CB 2.127 44.175 42.059 -0.020 0.000 1.316 33 L HN 0.809 nan 8.230 nan 0.000 0.432 34 E N 0.938 121.125 120.200 -0.022 0.000 2.438 34 E HA 0.012 4.368 4.350 0.010 0.000 0.261 34 E C -0.753 175.828 176.600 -0.032 0.000 1.103 34 E CA -0.699 55.687 56.400 -0.025 0.000 0.959 34 E CB 0.444 30.130 29.700 -0.023 0.000 0.958 34 E HN 0.315 nan 8.360 nan 0.000 0.447 35 E N 1.731 121.910 120.200 -0.035 0.000 2.900 35 E HA -0.097 4.259 4.350 0.010 0.000 0.259 35 E C 0.098 176.671 176.600 -0.045 0.000 0.918 35 E CA 1.118 57.492 56.400 -0.043 0.000 0.960 35 E CB -0.151 29.524 29.700 -0.042 0.000 0.908 35 E HN 0.524 nan 8.360 nan 0.000 0.511 36 M N 0.824 120.391 119.600 -0.056 0.000 2.694 36 M HA 0.352 4.838 4.480 0.010 0.000 0.276 36 M C -1.023 175.224 176.300 -0.088 0.000 1.167 36 M CA -1.082 54.176 55.300 -0.070 0.000 0.849 36 M CB 1.693 34.244 32.600 -0.081 0.000 1.705 36 M HN 0.092 nan 8.290 nan 0.000 0.504 37 N N 0.868 119.518 118.700 -0.084 0.000 2.498 37 N HA 0.808 5.554 4.740 0.010 0.000 0.287 37 N C -1.928 173.447 175.510 -0.224 0.000 1.097 37 N CA -0.383 52.617 53.050 -0.085 0.000 0.973 37 N CB 1.290 39.776 38.487 -0.003 0.000 1.153 37 N HN 0.738 nan 8.380 nan 0.000 0.472 38 L N 2.366 123.323 121.223 -0.442 0.000 2.350 38 L HA 0.646 4.992 4.340 0.010 0.000 0.260 38 L C -2.112 174.614 176.870 -0.239 0.000 1.015 38 L CA -2.204 52.315 54.840 -0.534 0.000 0.821 38 L CB 2.300 43.688 42.059 -1.118 0.000 1.370 38 L HN 0.559 nan 8.230 nan 0.000 0.416 39 P HA 0.290 nan 4.420 nan 0.000 0.271 39 P C 0.020 177.430 177.300 0.184 0.000 1.218 39 P CA 0.419 63.552 63.100 0.054 0.000 0.780 39 P CB 0.996 32.711 31.700 0.026 0.000 0.901 40 G N 0.759 109.682 108.800 0.204 0.000 2.610 40 G HA2 -0.050 3.916 3.960 0.010 0.000 0.304 40 G HA3 -0.050 3.916 3.960 0.010 0.000 0.304 40 G C -0.926 174.128 174.900 0.257 0.000 1.309 40 G CA -0.737 44.488 45.100 0.209 0.000 0.906 40 G HN 0.777 nan 8.290 nan 0.000 0.521 41 R N 0.053 120.630 120.500 0.129 0.000 2.532 41 R HA 0.773 5.119 4.340 0.010 0.000 0.272 41 R C 0.394 176.649 176.300 -0.076 0.000 1.032 41 R CA -0.595 55.494 56.100 -0.018 0.000 1.089 41 R CB 0.441 30.673 30.300 -0.114 0.000 1.098 41 R HN 0.979 nan 8.270 nan 0.000 0.526 42 W N 1.663 122.779 121.300 -0.306 0.000 2.929 42 W HA 0.636 5.304 4.660 0.015 0.000 0.345 42 W C -1.321 175.043 176.519 -0.257 0.000 1.151 42 W CA -1.064 55.977 57.345 -0.508 0.000 1.111 42 W CB 0.630 29.482 29.460 -1.015 0.000 1.449 42 W HN 0.559 nan 8.180 nan 0.000 0.572 43 K N 0.790 121.287 120.400 0.163 0.000 2.502 43 K HA 0.564 4.890 4.320 0.010 0.000 0.257 43 K C -2.939 173.867 176.600 0.344 0.000 0.938 43 K CA -1.843 54.513 56.287 0.116 0.000 0.819 43 K CB 2.362 34.851 32.500 -0.017 0.000 1.333 43 K HN -0.001 nan 8.250 nan 0.000 0.434 44 P HA 0.087 nan 4.420 nan 0.000 0.272 44 P C -1.296 176.080 177.300 0.126 0.000 1.223 44 P CA -0.179 63.070 63.100 0.247 0.000 0.784 44 P CB 0.809 32.639 31.700 0.216 0.000 0.923 45 K N 1.680 122.137 120.400 0.094 0.000 2.546 45 K HA 0.482 4.808 4.320 0.010 0.000 0.264 45 K C -1.162 175.488 176.600 0.084 0.000 0.937 45 K CA -0.751 55.583 56.287 0.078 0.000 0.833 45 K CB 1.393 33.938 32.500 0.074 0.000 1.378 45 K HN 0.257 nan 8.250 nan 0.000 0.432 46 M N 5.041 124.703 119.600 0.105 0.000 2.268 46 M HA 0.438 4.924 4.480 0.010 0.000 0.344 46 M C -0.175 176.268 176.300 0.238 0.000 1.106 46 M CA -0.749 54.656 55.300 0.175 0.000 1.010 46 M CB 0.628 33.321 32.600 0.155 0.000 1.649 46 M HN 0.583 nan 8.290 nan 0.000 0.443 47 I N -0.474 120.224 120.570 0.213 0.000 2.740 47 I HA 1.014 5.190 4.170 0.010 0.000 0.303 47 I C 0.035 176.091 176.117 -0.102 0.000 1.044 47 I CA -0.876 60.489 61.300 0.107 0.000 1.064 47 I CB 2.327 40.341 38.000 0.022 0.000 1.249 47 I HN 0.618 nan 8.210 nan 0.000 0.433 48 G N 1.630 110.150 108.800 -0.467 0.000 2.453 48 G HA2 0.813 4.779 3.960 0.010 0.000 0.323 48 G HA3 0.813 4.779 3.960 0.010 0.000 0.323 48 G C -0.693 173.874 174.900 -0.556 0.000 1.198 48 G CA -0.538 43.844 45.100 -1.197 0.000 0.959 48 G HN 1.153 nan 8.290 nan 0.000 0.482 49 G N -0.474 108.043 108.800 -0.471 0.000 2.578 49 G HA2 0.403 4.369 3.960 0.010 0.000 0.302 49 G HA3 0.403 4.369 3.960 0.010 0.000 0.302 49 G C -0.996 173.792 174.900 -0.188 0.000 1.243 49 G CA -0.801 44.148 45.100 -0.252 0.000 0.843 49 G HN 0.550 nan 8.290 nan 0.000 0.486 50 I N 2.127 122.628 120.570 -0.115 0.000 2.752 50 I HA 0.291 4.467 4.170 0.010 0.000 0.286 50 I C 1.648 177.722 176.117 -0.071 0.000 1.180 50 I CA 2.161 63.416 61.300 -0.076 0.000 1.404 50 I CB -0.134 37.834 38.000 -0.053 0.000 1.389 50 I HN 1.569 nan 8.210 nan 0.000 0.549 51 G N 4.029 112.797 108.800 -0.053 0.000 2.201 51 G HA2 0.033 3.999 3.960 0.010 0.000 0.212 51 G HA3 0.033 3.999 3.960 0.010 0.000 0.212 51 G C 0.598 175.490 174.900 -0.013 0.000 0.994 51 G CA -0.043 45.041 45.100 -0.027 0.000 0.644 51 G HN 1.556 nan 8.290 nan 0.000 0.508 52 G N -1.113 107.654 108.800 -0.054 0.000 2.384 52 G HA2 0.341 4.307 3.960 0.010 0.000 0.200 52 G HA3 0.341 4.307 3.960 0.010 0.000 0.200 52 G C -0.574 174.240 174.900 -0.143 0.000 1.205 52 G CA -0.126 44.979 45.100 0.008 0.000 1.116 52 G HN 1.144 nan 8.290 nan 0.000 0.547 53 F N 0.965 120.914 119.950 -0.000 0.000 2.522 53 F HA 0.792 5.324 4.527 0.008 0.000 0.324 53 F C 0.878 176.677 175.800 -0.001 0.000 1.077 53 F CA -0.394 57.606 58.000 0.000 0.000 0.944 53 F CB 1.931 40.932 39.000 0.002 0.000 1.175 53 F HN 0.652 nan 8.300 nan 0.000 0.468 54 I N -0.328 120.338 120.570 0.161 0.000 2.689 54 I HA 0.553 4.729 4.170 0.010 0.000 0.299 54 I C -1.043 175.133 176.117 0.098 0.000 1.059 54 I CA -1.065 60.292 61.300 0.095 0.000 1.055 54 I CB 2.123 40.144 38.000 0.035 0.000 1.243 54 I HN 0.454 nan 8.210 nan 0.000 0.425 55 K N 4.618 125.056 120.400 0.063 0.000 2.234 55 K HA 0.614 4.940 4.320 0.010 0.000 0.282 55 K C -0.719 175.887 176.600 0.009 0.000 1.039 55 K CA -0.520 55.794 56.287 0.045 0.000 0.928 55 K CB 1.338 33.858 32.500 0.033 0.000 1.039 55 K HN 0.681 nan 8.250 nan 0.000 0.470 56 V N 0.792 120.710 119.914 0.007 0.000 3.141 56 V HA 0.634 4.760 4.120 0.010 0.000 0.312 56 V C -0.925 175.129 176.094 -0.066 0.000 1.157 56 V CA -1.252 61.031 62.300 -0.028 0.000 1.041 56 V CB 1.827 33.653 31.823 0.004 0.000 1.071 56 V HN 0.756 nan 8.190 nan 0.000 0.441 57 R N 1.250 121.671 120.500 -0.131 0.000 2.393 57 R HA 0.496 4.842 4.340 0.010 0.000 0.310 57 R C -0.810 175.463 176.300 -0.045 0.000 0.968 57 R CA -0.482 55.484 56.100 -0.222 0.000 0.867 57 R CB 1.978 31.862 30.300 -0.694 0.000 1.124 57 R HN 0.896 nan 8.270 nan 0.000 0.450 58 Q N 3.199 123.007 119.800 0.014 0.000 2.303 58 Q HA 0.238 4.584 4.340 0.010 0.000 0.257 58 Q C -1.479 174.518 176.000 -0.005 0.000 0.941 58 Q CA -0.441 55.398 55.803 0.060 0.000 0.931 58 Q CB 0.798 29.580 28.738 0.074 0.000 1.215 58 Q HN 0.490 nan 8.270 nan 0.000 0.437 59 Y N 2.051 122.419 120.300 0.113 0.000 2.377 59 Y HA 0.331 4.880 4.550 -0.002 0.000 0.339 59 Y C -0.249 175.694 175.900 0.073 0.000 1.011 59 Y CA -0.860 57.307 58.100 0.112 0.000 1.093 59 Y CB 1.587 40.104 38.460 0.095 0.000 1.201 59 Y HN 0.599 nan 8.280 nan 0.000 0.455 60 D N 1.535 122.063 120.400 0.212 0.000 2.277 60 D HA 0.209 4.856 4.640 0.010 0.000 0.250 60 D C -0.461 175.909 176.300 0.116 0.000 1.032 60 D CA -0.369 53.708 54.000 0.129 0.000 0.947 60 D CB 1.023 41.873 40.800 0.085 0.000 1.159 60 D HN 0.563 nan 8.370 nan 0.000 0.460 61 Q N -0.196 119.651 119.800 0.078 0.000 2.452 61 Q HA -0.171 4.175 4.340 0.010 0.000 0.318 61 Q C -0.572 175.461 176.000 0.056 0.000 1.386 61 Q CA 0.361 56.199 55.803 0.058 0.000 0.872 61 Q CB -0.985 27.783 28.738 0.051 0.000 1.151 61 Q HN 0.332 nan 8.270 nan 0.000 0.417 62 I N 1.431 122.034 120.570 0.054 0.000 2.331 62 I HA 0.305 4.481 4.170 0.010 0.000 0.292 62 I C 0.772 176.901 176.117 0.020 0.000 0.998 62 I CA -0.560 60.760 61.300 0.033 0.000 1.267 62 I CB 1.145 39.161 38.000 0.027 0.000 1.386 62 I HN 0.215 nan 8.210 nan 0.000 0.476 63 L N 6.993 128.222 121.223 0.010 0.000 2.395 63 L HA 0.565 4.911 4.340 0.010 0.000 0.269 63 L C -0.063 176.809 176.870 0.002 0.000 1.133 63 L CA -0.287 54.558 54.840 0.008 0.000 0.812 63 L CB 1.328 43.390 42.059 0.006 0.000 1.125 63 L HN 0.495 nan 8.230 nan 0.000 0.452 64 I N 0.870 121.445 120.570 0.008 0.000 2.841 64 I HA 0.300 4.476 4.170 0.010 0.000 0.298 64 I C -1.359 174.768 176.117 0.016 0.000 1.304 64 I CA -0.304 61.000 61.300 0.007 0.000 1.019 64 I CB 2.786 40.790 38.000 0.006 0.000 1.282 64 I HN 0.659 nan 8.210 nan 0.000 0.432 65 E N 6.651 126.861 120.200 0.017 0.000 2.165 65 E HA 0.519 4.875 4.350 0.010 0.000 0.266 65 E C -1.339 175.283 176.600 0.037 0.000 0.889 65 E CA -0.641 55.777 56.400 0.031 0.000 0.756 65 E CB 1.920 31.633 29.700 0.021 0.000 1.131 65 E HN 0.410 nan 8.360 nan 0.000 0.411 66 I N 3.266 123.872 120.570 0.059 0.000 2.359 66 I HA 0.149 4.325 4.170 0.010 0.000 0.284 66 I C 0.071 176.242 176.117 0.090 0.000 1.018 66 I CA -0.528 60.800 61.300 0.047 0.000 1.173 66 I CB 1.110 39.118 38.000 0.015 0.000 1.326 66 I HN 0.735 nan 8.210 nan 0.000 0.462 67 C N 5.376 124.720 119.300 0.073 0.000 4.356 67 C HA -0.173 4.293 4.460 0.010 0.000 0.296 67 C C 1.595 176.683 174.990 0.164 0.000 1.424 67 C CA 0.704 59.786 59.018 0.105 0.000 2.000 67 C CB -2.298 25.504 27.740 0.104 0.000 1.262 67 C HN 1.294 nan 8.230 nan 0.000 0.789 68 G N -0.762 108.098 108.800 0.100 0.000 2.148 68 G HA2 -0.249 3.717 3.960 0.010 0.000 0.254 68 G HA3 -0.249 3.717 3.960 0.010 0.000 0.254 68 G C -0.354 174.537 174.900 -0.015 0.000 0.981 68 G CA 0.768 45.889 45.100 0.037 0.000 0.670 68 G HN 0.928 nan 8.290 nan 0.000 0.528 69 H N 0.573 119.641 119.070 -0.003 0.000 2.504 69 H HA 0.521 5.083 4.556 0.009 0.000 0.322 69 H C 0.542 175.869 175.328 -0.002 0.000 1.055 69 H CA -0.458 55.589 56.048 -0.003 0.000 1.231 69 H CB 0.947 30.707 29.762 -0.003 0.000 1.417 69 H HN 0.237 nan 8.280 nan 0.000 0.472 70 K N 2.018 122.464 120.400 0.076 0.000 2.326 70 K HA 0.624 4.951 4.320 0.010 0.000 0.275 70 K C -0.370 176.265 176.600 0.058 0.000 1.018 70 K CA -0.312 56.005 56.287 0.050 0.000 0.962 70 K CB 0.965 33.478 32.500 0.021 0.000 0.953 70 K HN 0.658 nan 8.250 nan 0.000 0.475 71 A N 2.773 125.618 122.820 0.041 0.000 2.609 71 A HA 0.694 5.020 4.320 0.010 0.000 0.291 71 A C -1.598 176.001 177.584 0.025 0.000 1.096 71 A CA -0.780 51.277 52.037 0.034 0.000 0.684 71 A CB 1.299 20.317 19.000 0.031 0.000 1.282 71 A HN 0.742 nan 8.150 nan 0.000 0.412 72 I N 0.037 120.621 120.570 0.024 0.000 2.730 72 I HA 0.799 4.975 4.170 0.010 0.000 0.298 72 I C 0.089 176.223 176.117 0.027 0.000 1.089 72 I CA 0.193 61.508 61.300 0.024 0.000 1.041 72 I CB 2.262 40.276 38.000 0.024 0.000 1.235 72 I HN 1.346 nan 8.210 nan 0.000 0.423 73 G N 3.248 112.067 108.800 0.032 0.000 2.321 73 G HA2 0.209 4.175 3.960 0.010 0.000 0.296 73 G HA3 0.209 4.175 3.960 0.010 0.000 0.296 73 G C -1.337 173.595 174.900 0.052 0.000 1.287 73 G CA -0.621 44.502 45.100 0.037 0.000 0.846 73 G HN 0.485 nan 8.290 nan 0.000 0.508 74 T N 0.234 114.822 114.554 0.056 0.000 2.901 74 T HA 0.495 4.851 4.350 0.010 0.000 0.301 74 T C -0.097 174.649 174.700 0.076 0.000 1.012 74 T CA 0.141 62.286 62.100 0.076 0.000 1.135 74 T CB 1.174 70.082 68.868 0.067 0.000 0.936 74 T HN 0.654 nan 8.240 nan 0.000 0.539 75 V N 4.808 124.788 119.914 0.109 0.000 2.709 75 V HA 0.479 4.605 4.120 0.010 0.000 0.308 75 V C -0.303 175.880 176.094 0.148 0.000 1.062 75 V CA -0.902 61.455 62.300 0.094 0.000 0.901 75 V CB 1.843 33.704 31.823 0.063 0.000 1.003 75 V HN 0.702 nan 8.190 nan 0.000 0.425 76 L N 4.405 125.689 121.223 0.101 0.000 2.331 76 L HA 0.774 5.120 4.340 0.010 0.000 0.275 76 L C -0.795 176.123 176.870 0.081 0.000 1.022 76 L CA -0.909 53.992 54.840 0.101 0.000 0.812 76 L CB 2.046 44.140 42.059 0.058 0.000 1.257 76 L HN 0.324 nan 8.230 nan 0.000 0.435 77 V N 1.254 121.214 119.914 0.078 0.000 2.588 77 V HA 0.944 5.070 4.120 0.010 0.000 0.304 77 V C 0.201 176.280 176.094 -0.026 0.000 1.042 77 V CA -0.162 62.157 62.300 0.033 0.000 0.877 77 V CB 1.598 33.471 31.823 0.082 0.000 0.996 77 V HN 1.023 nan 8.190 nan 0.000 0.425 78 G N 4.934 113.715 108.800 -0.031 0.000 2.341 78 G HA2 0.399 4.365 3.960 0.010 0.000 0.299 78 G HA3 0.399 4.365 3.960 0.010 0.000 0.299 78 G C -3.094 171.787 174.900 -0.031 0.000 1.274 78 G CA -0.426 44.648 45.100 -0.044 0.000 0.853 78 G HN 0.406 nan 8.290 nan 0.000 0.493 79 P HA 0.195 nan 4.420 nan 0.000 0.225 79 P C 0.091 177.381 177.300 -0.017 0.000 1.768 79 P CA 0.409 63.497 63.100 -0.020 0.000 0.943 79 P CB -0.148 31.542 31.700 -0.016 0.000 1.936 80 T N 1.823 116.366 114.554 -0.018 0.000 2.845 80 T HA 0.335 4.691 4.350 0.010 0.000 0.288 80 T C -1.087 173.603 174.700 -0.017 0.000 0.980 80 T CA -1.959 60.130 62.100 -0.018 0.000 1.071 80 T CB 0.771 69.628 68.868 -0.018 0.000 0.941 80 T HN 0.039 nan 8.240 nan 0.000 0.487 81 P HA 0.109 nan 4.420 nan 0.000 0.223 81 P C 0.173 177.464 177.300 -0.015 0.000 1.151 81 P CA 0.402 63.493 63.100 -0.015 0.000 0.787 81 P CB 0.191 31.882 31.700 -0.015 0.000 0.788 82 V N 0.131 120.035 119.914 -0.016 0.000 2.841 82 V HA 0.386 4.512 4.120 0.010 0.000 0.310 82 V C -1.240 174.845 176.094 -0.016 0.000 1.090 82 V CA -1.153 61.138 62.300 -0.015 0.000 0.930 82 V CB 2.141 33.954 31.823 -0.016 0.000 1.014 82 V HN -0.158 nan 8.190 nan 0.000 0.425 83 N N 5.411 124.102 118.700 -0.015 0.000 2.497 83 N HA 0.442 5.188 4.740 0.010 0.000 0.268 83 N C -0.770 174.731 175.510 -0.015 0.000 1.171 83 N CA 0.317 53.358 53.050 -0.015 0.000 0.948 83 N CB 1.218 39.696 38.487 -0.015 0.000 1.069 83 N HN 0.620 nan 8.380 nan 0.000 0.460 84 I N 3.027 123.588 120.570 -0.015 0.000 2.447 84 I HA 0.246 4.422 4.170 0.010 0.000 0.287 84 I C -0.436 175.673 176.117 -0.012 0.000 1.023 84 I CA -0.701 60.589 61.300 -0.016 0.000 1.083 84 I CB 1.719 39.708 38.000 -0.018 0.000 1.245 84 I HN 0.174 nan 8.210 nan 0.000 0.434 85 I N 5.784 126.345 120.570 -0.014 0.000 2.291 85 I HA 0.319 4.495 4.170 0.010 0.000 0.292 85 I C 0.950 177.059 176.117 -0.014 0.000 1.064 85 I CA 0.036 61.329 61.300 -0.013 0.000 1.269 85 I CB 0.353 38.343 38.000 -0.016 0.000 1.418 85 I HN 0.582 nan 8.210 nan 0.000 0.485 86 G N 5.735 114.530 108.800 -0.009 0.000 2.557 86 G HA2 0.331 4.297 3.960 0.010 0.000 0.292 86 G HA3 0.331 4.297 3.960 0.010 0.000 0.292 86 G C 0.944 175.839 174.900 -0.008 0.000 1.237 86 G CA -0.529 44.566 45.100 -0.009 0.000 0.978 86 G HN 0.568 nan 8.290 nan 0.000 0.498 87 R N 0.138 120.634 120.500 -0.007 0.000 2.127 87 R HA -0.150 4.196 4.340 0.010 0.000 0.238 87 R C 2.416 178.715 176.300 -0.001 0.000 1.134 87 R CA 1.467 57.563 56.100 -0.006 0.000 0.975 87 R CB -0.195 30.103 30.300 -0.003 0.000 0.865 87 R HN 0.741 nan 8.270 nan 0.000 0.447 88 N N 1.219 119.921 118.700 0.004 0.000 2.348 88 N HA -0.197 4.549 4.740 0.010 0.000 0.185 88 N C 1.417 176.932 175.510 0.009 0.000 1.019 88 N CA 1.462 54.517 53.050 0.009 0.000 0.880 88 N CB -0.140 38.357 38.487 0.016 0.000 0.965 88 N HN 0.321 nan 8.380 nan 0.000 0.437 89 L N -0.509 120.716 121.223 0.004 0.000 2.537 89 L HA 0.241 4.588 4.340 0.010 0.000 0.224 89 L C 2.342 179.208 176.870 -0.008 0.000 1.065 89 L CA -0.067 54.774 54.840 0.003 0.000 0.860 89 L CB -0.059 42.003 42.059 0.005 0.000 1.086 89 L HN -0.041 nan 8.230 nan 0.000 0.482 90 L N 0.371 121.585 121.223 -0.015 0.000 2.083 90 L HA -0.170 4.176 4.340 0.010 0.000 0.209 90 L C 2.812 179.667 176.870 -0.025 0.000 1.083 90 L CA 1.908 56.731 54.840 -0.028 0.000 0.752 90 L CB -0.943 41.099 42.059 -0.028 0.000 0.899 90 L HN 0.442 nan 8.230 nan 0.000 0.433 91 T N -3.402 111.145 114.554 -0.013 0.000 2.803 91 T HA -0.228 4.128 4.350 0.010 0.000 0.269 91 T C 1.779 176.476 174.700 -0.005 0.000 1.052 91 T CA 1.004 63.099 62.100 -0.008 0.000 1.136 91 T CB -0.196 68.671 68.868 -0.001 0.000 0.864 91 T HN 0.280 nan 8.240 nan 0.000 0.467 92 Q N 1.022 120.822 119.800 -0.001 0.000 2.331 92 Q HA 0.249 4.595 4.340 0.010 0.000 0.203 92 Q C 2.422 178.433 176.000 0.017 0.000 0.944 92 Q CA 0.800 56.610 55.803 0.012 0.000 0.892 92 Q CB -0.237 28.512 28.738 0.018 0.000 0.983 92 Q HN 0.895 nan 8.270 nan 0.000 0.482 93 I N -3.655 116.910 120.570 -0.009 0.000 3.793 93 I HA 0.343 4.519 4.170 0.010 0.000 0.315 93 I C 0.819 176.895 176.117 -0.069 0.000 1.275 93 I CA 0.678 61.955 61.300 -0.038 0.000 1.214 93 I CB -0.091 37.835 38.000 -0.123 0.000 1.018 93 I HN 0.124 nan 8.210 nan 0.000 0.439 94 G N 1.413 110.192 108.800 -0.035 0.000 2.160 94 G HA2 -0.302 3.664 3.960 0.010 0.000 0.244 94 G HA3 -0.302 3.664 3.960 0.010 0.000 0.244 94 G C 0.255 175.124 174.900 -0.051 0.000 1.022 94 G CA 0.062 45.145 45.100 -0.029 0.000 0.741 94 G HN 0.582 nan 8.290 nan 0.000 0.508 95 C N 2.219 121.481 119.300 -0.063 0.000 2.629 95 C HA 0.706 5.172 4.460 0.010 0.000 0.410 95 C C 1.194 176.162 174.990 -0.036 0.000 1.339 95 C CA 0.863 59.844 59.018 -0.062 0.000 1.810 95 C CB -0.829 26.868 27.740 -0.071 0.000 2.549 95 C HN 1.099 nan 8.230 nan 0.000 0.589 96 T N 4.711 119.246 114.554 -0.031 0.000 2.903 96 T HA 0.573 4.929 4.350 0.010 0.000 0.299 96 T C -0.832 173.866 174.700 -0.003 0.000 1.093 96 T CA -0.820 61.271 62.100 -0.014 0.000 1.002 96 T CB 0.948 69.808 68.868 -0.013 0.000 1.127 96 T HN 0.553 nan 8.240 nan 0.000 0.488 97 L N 2.492 123.729 121.223 0.023 0.000 2.305 97 L HA 0.486 4.832 4.340 0.010 0.000 0.281 97 L C -0.146 176.781 176.870 0.095 0.000 1.085 97 L CA -0.580 54.301 54.840 0.067 0.000 0.813 97 L CB 0.465 42.591 42.059 0.111 0.000 1.157 97 L HN 0.722 nan 8.230 nan 0.000 0.436 98 N N 3.595 122.363 118.700 0.113 0.000 2.346 98 N HA 0.732 5.478 4.740 0.010 0.000 0.289 98 N C -1.088 174.557 175.510 0.226 0.000 1.027 98 N CA -0.524 52.579 53.050 0.088 0.000 0.864 98 N CB 1.878 40.378 38.487 0.021 0.000 1.370 98 N HN 0.394 nan 8.380 nan 0.000 0.481 99 F N 0.000 119.934 119.950 -0.026 0.000 2.286 99 F HA 0.000 4.533 4.527 0.009 0.000 0.279 99 F CA 0.000 57.988 58.000 -0.021 0.000 1.383 99 F CB 0.000 38.987 39.000 -0.021 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574