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 1t7j_1_B DATA FIRST_RESID 1 DATA SEQUENCE PQITLWKRPL VTIRIGGQLK EALLDTGADD TVLEEMNLPG RWKPKMIGGI DATA SEQUENCE GGFIKVRQYD QIPIEICGHK AIGTVLVGPT PTNVIGRNLL 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 0.000 177.295 177.300 -0.008 0.000 1.155 1 P CA 0.000 63.099 63.100 -0.001 0.000 0.800 1 P CB 0.000 31.696 31.700 -0.007 0.000 0.726 2 Q N 0.915 120.716 119.800 0.003 0.000 2.341 2 Q HA 0.634 4.973 4.340 -0.001 0.000 0.268 2 Q C -1.052 174.952 176.000 0.006 0.000 1.013 2 Q CA -0.629 55.176 55.803 0.003 0.000 0.798 2 Q CB 1.062 29.808 28.738 0.013 0.000 1.253 2 Q HN 0.386 nan 8.270 nan 0.000 0.457 3 I N 3.849 124.416 120.570 -0.004 0.000 2.339 3 I HA 0.281 4.451 4.170 -0.001 0.000 0.290 3 I C 0.590 176.698 176.117 -0.016 0.000 0.994 3 I CA -0.682 60.617 61.300 -0.002 0.000 1.191 3 I CB 1.706 39.699 38.000 -0.013 0.000 1.343 3 I HN 0.657 nan 8.210 nan 0.000 0.458 4 T N 3.637 118.190 114.554 -0.002 0.000 2.847 4 T HA 0.485 4.835 4.350 -0.001 0.000 0.279 4 T C 0.500 175.137 174.700 -0.106 0.000 0.984 4 T CA -0.663 61.394 62.100 -0.071 0.000 0.988 4 T CB 1.366 70.229 68.868 -0.009 0.000 1.040 4 T HN 0.488 nan 8.240 nan 0.000 0.528 5 L N -0.366 120.699 121.223 -0.263 0.000 2.910 5 L HA 0.315 4.654 4.340 -0.001 0.000 0.252 5 L C 1.265 178.043 176.870 -0.153 0.000 1.195 5 L CA -0.581 54.144 54.840 -0.193 0.000 1.003 5 L CB -0.313 41.621 42.059 -0.208 0.000 1.328 5 L HN 0.767 nan 8.230 nan 0.000 0.540 6 W N 1.800 123.093 121.300 -0.013 0.000 2.350 6 W HA -0.160 4.498 4.660 -0.003 0.000 0.289 6 W C 1.573 178.084 176.519 -0.013 0.000 1.215 6 W CA 1.033 58.370 57.345 -0.013 0.000 1.236 6 W CB -0.074 29.380 29.460 -0.009 0.000 1.130 6 W HN 0.105 nan 8.180 nan 0.000 0.541 7 K N 0.613 121.135 120.400 0.202 0.000 2.395 7 K HA 0.546 4.866 4.320 -0.001 0.000 0.245 7 K C -0.260 176.372 176.600 0.053 0.000 1.017 7 K CA -1.059 55.295 56.287 0.112 0.000 0.852 7 K CB 0.393 32.954 32.500 0.103 0.000 1.311 7 K HN -0.062 nan 8.250 nan 0.000 0.452 8 R N 1.942 122.461 120.500 0.032 0.000 2.538 8 R HA 0.100 4.439 4.340 -0.001 0.000 0.282 8 R C -1.847 174.458 176.300 0.008 0.000 1.009 8 R CA -1.150 54.956 56.100 0.011 0.000 1.063 8 R CB 0.370 30.674 30.300 0.006 0.000 0.945 8 R HN 0.507 nan 8.270 nan 0.000 0.414 9 P HA 0.024 nan 4.420 nan 0.000 0.235 9 P C -0.604 176.692 177.300 -0.008 0.000 1.765 9 P CA 0.246 63.341 63.100 -0.008 0.000 1.034 9 P CB 0.055 31.743 31.700 -0.020 0.000 1.984 10 L N 2.545 123.768 121.223 -0.001 0.000 2.349 10 L HA 0.357 4.697 4.340 -0.001 0.000 0.275 10 L C 0.908 177.776 176.870 -0.004 0.000 1.115 10 L CA -0.452 54.386 54.840 -0.003 0.000 0.820 10 L CB 1.233 43.293 42.059 0.001 0.000 1.135 10 L HN 0.123 nan 8.230 nan 0.000 0.445 11 V N -0.657 119.253 119.914 -0.007 0.000 3.160 11 V HA 0.602 4.722 4.120 -0.001 0.000 0.310 11 V C -0.265 175.826 176.094 -0.005 0.000 1.181 11 V CA -0.725 61.570 62.300 -0.008 0.000 1.047 11 V CB 1.934 33.747 31.823 -0.016 0.000 1.068 11 V HN 0.597 nan 8.190 nan 0.000 0.441 12 T N 3.680 118.233 114.554 -0.001 0.000 2.799 12 T HA 0.728 5.078 4.350 -0.001 0.000 0.286 12 T C -0.118 174.584 174.700 0.003 0.000 0.973 12 T CA -0.024 62.077 62.100 0.001 0.000 1.035 12 T CB 0.571 69.442 68.868 0.005 0.000 0.932 12 T HN 0.936 nan 8.240 nan 0.000 0.469 13 I N -1.267 119.303 120.570 -0.000 0.000 2.646 13 I HA 0.949 5.118 4.170 -0.001 0.000 0.299 13 I C -0.173 175.943 176.117 -0.001 0.000 1.036 13 I CA -1.551 59.750 61.300 0.001 0.000 1.074 13 I CB 1.783 39.781 38.000 -0.004 0.000 1.258 13 I HN 0.552 nan 8.210 nan 0.000 0.430 14 R N 4.933 125.434 120.500 0.002 0.000 2.437 14 R HA 0.875 5.214 4.340 -0.001 0.000 0.310 14 R C -1.367 174.928 176.300 -0.009 0.000 0.955 14 R CA -0.591 55.508 56.100 -0.003 0.000 0.851 14 R CB 1.395 31.696 30.300 0.002 0.000 1.161 14 R HN 0.905 nan 8.270 nan 0.000 0.446 15 I N 1.171 121.730 120.570 -0.018 0.000 2.571 15 I HA 0.545 4.715 4.170 -0.001 0.000 0.286 15 I C 0.715 176.811 176.117 -0.035 0.000 1.134 15 I CA 0.086 61.368 61.300 -0.029 0.000 1.052 15 I CB 1.858 39.833 38.000 -0.041 0.000 1.237 15 I HN 1.176 nan 8.210 nan 0.000 0.435 16 G N 5.027 113.808 108.800 -0.032 0.000 2.338 16 G HA2 -0.094 3.866 3.960 -0.001 0.000 0.296 16 G HA3 -0.094 3.866 3.960 -0.001 0.000 0.296 16 G C 1.053 175.938 174.900 -0.024 0.000 1.040 16 G CA 0.524 45.605 45.100 -0.032 0.000 1.004 16 G HN 2.087 nan 8.290 nan 0.000 0.509 17 G N -1.643 107.147 108.800 -0.017 0.000 2.257 17 G HA2 -0.321 3.638 3.960 -0.001 0.000 0.267 17 G HA3 -0.321 3.638 3.960 -0.001 0.000 0.267 17 G C 0.455 175.347 174.900 -0.014 0.000 0.984 17 G CA 1.258 46.350 45.100 -0.013 0.000 0.626 17 G HN 1.200 nan 8.290 nan 0.000 0.540 18 Q N -0.140 119.649 119.800 -0.019 0.000 2.241 18 Q HA 0.670 5.010 4.340 -0.001 0.000 0.254 18 Q C -0.017 175.973 176.000 -0.016 0.000 0.917 18 Q CA -0.376 55.416 55.803 -0.019 0.000 0.919 18 Q CB 1.587 30.309 28.738 -0.027 0.000 1.237 18 Q HN 0.397 nan 8.270 nan 0.000 0.434 19 L N 2.706 123.921 121.223 -0.012 0.000 2.307 19 L HA 0.549 4.888 4.340 -0.001 0.000 0.284 19 L C -0.238 176.626 176.870 -0.011 0.000 1.023 19 L CA -0.499 54.335 54.840 -0.009 0.000 0.810 19 L CB 1.115 43.171 42.059 -0.005 0.000 1.231 19 L HN 0.455 nan 8.230 nan 0.000 0.423 20 K N 1.093 121.487 120.400 -0.011 0.000 2.480 20 K HA 0.651 4.970 4.320 -0.001 0.000 0.258 20 K C -0.585 176.009 176.600 -0.009 0.000 0.990 20 K CA -0.769 55.511 56.287 -0.012 0.000 0.857 20 K CB 1.909 34.399 32.500 -0.017 0.000 1.384 20 K HN 0.554 nan 8.250 nan 0.000 0.446 21 E N 0.604 120.799 120.200 -0.009 0.000 2.200 21 E HA 0.601 4.951 4.350 -0.001 0.000 0.283 21 E C -1.031 175.564 176.600 -0.010 0.000 1.015 21 E CA -0.665 55.730 56.400 -0.007 0.000 0.819 21 E CB 1.428 31.125 29.700 -0.006 0.000 1.081 21 E HN 0.618 nan 8.360 nan 0.000 0.397 22 A N 2.056 124.870 122.820 -0.010 0.000 2.475 22 A HA 0.735 5.054 4.320 -0.001 0.000 0.301 22 A C -1.080 176.497 177.584 -0.012 0.000 1.059 22 A CA -0.613 51.417 52.037 -0.012 0.000 0.710 22 A CB 1.505 20.498 19.000 -0.012 0.000 1.288 22 A HN 0.763 nan 8.150 nan 0.000 0.408 23 L N 1.586 122.800 121.223 -0.014 0.000 2.305 23 L HA 0.435 4.774 4.340 -0.001 0.000 0.281 23 L C -0.395 176.465 176.870 -0.018 0.000 1.085 23 L CA -0.122 54.709 54.840 -0.015 0.000 0.813 23 L CB 0.722 42.772 42.059 -0.016 0.000 1.157 23 L HN 0.599 nan 8.230 nan 0.000 0.436 24 L N 4.663 125.874 121.223 -0.020 0.000 2.315 24 L HA 0.256 4.596 4.340 -0.001 0.000 0.283 24 L C -0.477 176.379 176.870 -0.024 0.000 1.089 24 L CA -0.073 54.753 54.840 -0.023 0.000 0.833 24 L CB 0.460 42.502 42.059 -0.028 0.000 1.170 24 L HN 0.549 nan 8.230 nan 0.000 0.442 25 D N 1.706 122.093 120.400 -0.022 0.000 2.440 25 D HA 0.110 4.750 4.640 -0.001 0.000 0.252 25 D C 1.121 177.409 176.300 -0.020 0.000 1.180 25 D CA -0.385 53.601 54.000 -0.023 0.000 0.894 25 D CB 1.501 42.288 40.800 -0.023 0.000 1.111 25 D HN 0.571 nan 8.370 nan 0.000 0.544 26 T N -0.239 114.302 114.554 -0.021 0.000 3.007 26 T HA 0.004 4.354 4.350 -0.001 0.000 0.270 26 T C 1.722 176.412 174.700 -0.017 0.000 1.107 26 T CA 0.803 62.894 62.100 -0.016 0.000 1.118 26 T CB 0.062 68.921 68.868 -0.015 0.000 0.889 26 T HN 0.306 nan 8.240 nan 0.000 0.506 27 G N 0.781 109.567 108.800 -0.024 0.000 2.777 27 G HA2 0.460 4.420 3.960 -0.001 0.000 0.211 27 G HA3 0.460 4.420 3.960 -0.001 0.000 0.211 27 G C 0.545 175.429 174.900 -0.026 0.000 1.149 27 G CA 0.060 45.145 45.100 -0.026 0.000 0.785 27 G HN 0.814 nan 8.290 nan 0.000 0.536 28 A N 0.641 123.448 122.820 -0.023 0.000 2.260 28 A HA 0.497 4.816 4.320 -0.001 0.000 0.308 28 A C 0.783 178.359 177.584 -0.013 0.000 1.254 28 A CA -0.444 51.580 52.037 -0.022 0.000 0.874 28 A CB 0.672 19.660 19.000 -0.021 0.000 1.153 28 A HN 0.078 nan 8.150 nan 0.000 0.527 29 D N 1.069 121.462 120.400 -0.011 0.000 2.117 29 D HA -0.055 4.585 4.640 -0.001 0.000 0.198 29 D C -0.057 176.246 176.300 0.004 0.000 0.982 29 D CA 1.511 55.509 54.000 -0.002 0.000 0.828 29 D CB 0.303 41.103 40.800 0.000 0.000 0.967 29 D HN 0.601 nan 8.370 nan 0.000 0.464 30 D N -0.407 119.995 120.400 0.004 0.000 2.419 30 D HA 0.227 4.866 4.640 -0.001 0.000 0.234 30 D C -0.374 175.931 176.300 0.009 0.000 1.014 30 D CA -0.310 53.698 54.000 0.012 0.000 0.919 30 D CB 2.044 42.857 40.800 0.022 0.000 1.366 30 D HN -0.225 nan 8.370 nan 0.000 0.490 31 T N 0.461 115.024 114.554 0.015 0.000 2.907 31 T HA 0.379 4.728 4.350 -0.001 0.000 0.298 31 T C 0.044 174.753 174.700 0.014 0.000 1.017 31 T CA -0.321 61.785 62.100 0.011 0.000 1.118 31 T CB 0.830 69.705 68.868 0.013 0.000 0.948 31 T HN 0.031 nan 8.240 nan 0.000 0.531 32 V N 4.986 124.902 119.914 0.004 0.000 2.524 32 V HA 0.392 4.512 4.120 -0.001 0.000 0.297 32 V C -0.772 175.318 176.094 -0.006 0.000 1.035 32 V CA -0.969 61.334 62.300 0.003 0.000 0.867 32 V CB 1.530 33.351 31.823 -0.004 0.000 1.004 32 V HN 0.617 nan 8.190 nan 0.000 0.426 33 L N 2.526 123.745 121.223 -0.007 0.000 2.322 33 L HA 0.604 4.944 4.340 -0.001 0.000 0.269 33 L C 0.547 177.403 176.870 -0.024 0.000 1.012 33 L CA -0.439 54.389 54.840 -0.020 0.000 0.815 33 L CB 1.636 43.676 42.059 -0.032 0.000 1.295 33 L HN 0.673 nan 8.230 nan 0.000 0.438 34 E N 0.814 120.997 120.200 -0.028 0.000 2.408 34 E HA -0.019 4.331 4.350 -0.001 0.000 0.259 34 E C -0.347 176.230 176.600 -0.039 0.000 1.110 34 E CA -0.447 55.936 56.400 -0.029 0.000 0.929 34 E CB 0.753 30.438 29.700 -0.026 0.000 0.971 34 E HN 0.360 nan 8.360 nan 0.000 0.438 35 E N 1.825 122.002 120.200 -0.039 0.000 2.653 35 E HA -0.068 4.282 4.350 -0.001 0.000 0.264 35 E C -0.028 176.538 176.600 -0.057 0.000 0.949 35 E CA 1.015 57.386 56.400 -0.050 0.000 0.953 35 E CB 0.086 29.759 29.700 -0.044 0.000 0.925 35 E HN 0.396 nan 8.360 nan 0.000 0.475 36 M N 0.853 120.408 119.600 -0.075 0.000 2.449 36 M HA 0.244 4.724 4.480 -0.001 0.000 0.291 36 M C -1.009 175.228 176.300 -0.105 0.000 1.148 36 M CA -0.489 54.761 55.300 -0.083 0.000 0.925 36 M CB 1.309 33.855 32.600 -0.091 0.000 1.767 36 M HN 0.150 nan 8.290 nan 0.000 0.503 37 N N 2.901 121.554 118.700 -0.079 0.000 2.605 37 N HA 0.377 5.117 4.740 -0.001 0.000 0.258 37 N C -1.388 174.064 175.510 -0.097 0.000 1.156 37 N CA -0.289 52.723 53.050 -0.063 0.000 1.008 37 N CB 0.479 38.952 38.487 -0.022 0.000 1.354 37 N HN 0.570 nan 8.380 nan 0.000 0.509 38 L N 4.271 125.369 121.223 -0.209 0.000 2.350 38 L HA 0.474 4.813 4.340 -0.001 0.000 0.275 38 L C -1.717 175.106 176.870 -0.079 0.000 1.099 38 L CA -1.740 52.915 54.840 -0.308 0.000 0.808 38 L CB 1.245 42.805 42.059 -0.831 0.000 1.149 38 L HN 0.387 nan 8.230 nan 0.000 0.442 39 P HA 0.400 nan 4.420 nan 0.000 0.276 39 P C -0.231 177.214 177.300 0.241 0.000 1.252 39 P CA 0.075 63.249 63.100 0.123 0.000 0.802 39 P CB 1.542 33.282 31.700 0.067 0.000 1.035 40 G N -1.610 107.348 108.800 0.264 0.000 2.555 40 G HA2 0.326 4.286 3.960 -0.001 0.000 0.686 40 G HA3 0.326 4.286 3.960 -0.001 0.000 0.686 40 G C -0.485 174.596 174.900 0.302 0.000 1.275 40 G CA -0.395 44.868 45.100 0.271 0.000 0.871 40 G HN 0.667 nan 8.290 nan 0.000 0.603 41 R N -0.083 120.497 120.500 0.134 0.000 2.582 41 R HA 0.775 5.114 4.340 -0.001 0.000 0.271 41 R C 0.543 176.796 176.300 -0.078 0.000 1.078 41 R CA 0.763 56.833 56.100 -0.049 0.000 1.127 41 R CB 0.426 30.660 30.300 -0.110 0.000 1.038 41 R HN 1.936 nan 8.270 nan 0.000 0.500 42 W N -0.584 120.546 121.300 -0.285 0.000 3.047 42 W HA 0.721 5.381 4.660 0.001 0.000 0.341 42 W C -1.262 175.100 176.519 -0.260 0.000 1.225 42 W CA -1.302 55.757 57.345 -0.478 0.000 1.150 42 W CB 1.374 30.226 29.460 -1.013 0.000 1.470 42 W HN 0.550 nan 8.180 nan 0.000 0.578 43 K N 2.966 123.437 120.400 0.118 0.000 2.397 43 K HA 0.495 4.814 4.320 -0.001 0.000 0.253 43 K C -2.556 174.207 176.600 0.271 0.000 0.932 43 K CA -2.272 54.057 56.287 0.071 0.000 0.795 43 K CB 1.930 34.431 32.500 0.002 0.000 1.159 43 K HN 0.074 nan 8.250 nan 0.000 0.424 44 P HA 0.159 nan 4.420 nan 0.000 0.271 44 P C -1.185 176.198 177.300 0.138 0.000 1.218 44 P CA -0.194 63.065 63.100 0.265 0.000 0.780 44 P CB 1.009 32.852 31.700 0.239 0.000 0.901 45 K N 1.915 122.384 120.400 0.116 0.000 2.575 45 K HA 0.518 4.838 4.320 -0.001 0.000 0.279 45 K C -1.280 175.382 176.600 0.103 0.000 0.969 45 K CA -0.766 55.578 56.287 0.095 0.000 0.868 45 K CB 1.518 34.072 32.500 0.089 0.000 1.457 45 K HN 0.301 nan 8.250 nan 0.000 0.426 46 M N 4.568 124.246 119.600 0.129 0.000 2.253 46 M HA 0.438 4.917 4.480 -0.001 0.000 0.314 46 M C -0.521 175.959 176.300 0.300 0.000 1.019 46 M CA -0.683 54.743 55.300 0.210 0.000 0.932 46 M CB 0.820 33.528 32.600 0.179 0.000 1.606 46 M HN 0.586 nan 8.290 nan 0.000 0.430 47 I N -0.178 120.534 120.570 0.237 0.000 2.689 47 I HA 1.036 5.206 4.170 -0.001 0.000 0.299 47 I C -0.052 175.875 176.117 -0.318 0.000 1.059 47 I CA -0.772 60.555 61.300 0.045 0.000 1.055 47 I CB 2.403 40.396 38.000 -0.013 0.000 1.243 47 I HN 0.626 nan 8.210 nan 0.000 0.425 48 G N 2.039 110.319 108.800 -0.866 0.000 2.533 48 G HA2 0.823 4.783 3.960 -0.001 0.000 0.304 48 G HA3 0.823 4.783 3.960 -0.001 0.000 0.304 48 G C -0.788 173.734 174.900 -0.629 0.000 1.263 48 G CA -0.510 43.758 45.100 -1.388 0.000 0.964 48 G HN 1.110 nan 8.290 nan 0.000 0.479 49 G N -0.832 107.706 108.800 -0.437 0.000 2.793 49 G HA2 0.456 4.415 3.960 -0.001 0.000 0.248 49 G HA3 0.456 4.415 3.960 -0.001 0.000 0.248 49 G C -0.903 173.905 174.900 -0.153 0.000 1.198 49 G CA -0.881 44.082 45.100 -0.229 0.000 0.865 49 G HN 0.701 nan 8.290 nan 0.000 0.534 50 I N 1.883 122.396 120.570 -0.094 0.000 2.533 50 I HA 0.344 4.514 4.170 -0.001 0.000 0.284 50 I C 1.464 177.554 176.117 -0.045 0.000 1.109 50 I CA 1.836 63.102 61.300 -0.057 0.000 1.412 50 I CB 0.784 38.759 38.000 -0.042 0.000 1.396 50 I HN 1.164 nan 8.210 nan 0.000 0.543 51 G N 3.724 112.510 108.800 -0.023 0.000 2.213 51 G HA2 -0.030 3.929 3.960 -0.001 0.000 0.236 51 G HA3 -0.030 3.929 3.960 -0.001 0.000 0.236 51 G C 0.473 175.383 174.900 0.017 0.000 0.991 51 G CA -0.193 44.904 45.100 -0.004 0.000 0.629 51 G HN 1.466 nan 8.290 nan 0.000 0.517 52 G N -1.266 107.534 108.800 0.001 0.000 2.297 52 G HA2 0.413 4.373 3.960 -0.001 0.000 0.209 52 G HA3 0.413 4.373 3.960 -0.001 0.000 0.209 52 G C -0.637 174.257 174.900 -0.010 0.000 1.267 52 G CA -0.129 45.024 45.100 0.087 0.000 1.127 52 G HN 1.059 nan 8.290 nan 0.000 0.498 53 F N 0.763 120.714 119.950 0.002 0.000 2.483 53 F HA 0.843 5.370 4.527 -0.001 0.000 0.329 53 F C 0.974 176.775 175.800 0.003 0.000 1.064 53 F CA -0.382 57.620 58.000 0.004 0.000 0.986 53 F CB 1.810 40.813 39.000 0.006 0.000 1.218 53 F HN 0.645 nan 8.300 nan 0.000 0.484 54 I N -0.902 119.771 120.570 0.171 0.000 2.865 54 I HA 0.533 4.703 4.170 -0.001 0.000 0.302 54 I C -1.170 175.012 176.117 0.108 0.000 1.140 54 I CA -1.143 60.217 61.300 0.101 0.000 1.021 54 I CB 2.225 40.248 38.000 0.038 0.000 1.233 54 I HN 0.433 nan 8.210 nan 0.000 0.427 55 K N 4.188 124.633 120.400 0.074 0.000 2.201 55 K HA 0.682 5.001 4.320 -0.001 0.000 0.278 55 K C -0.828 175.791 176.600 0.031 0.000 1.027 55 K CA -0.554 55.770 56.287 0.063 0.000 0.909 55 K CB 1.463 33.992 32.500 0.048 0.000 1.062 55 K HN 0.693 nan 8.250 nan 0.000 0.465 56 V N 0.879 120.813 119.914 0.034 0.000 3.141 56 V HA 0.645 4.765 4.120 -0.001 0.000 0.312 56 V C -1.064 175.027 176.094 -0.006 0.000 1.157 56 V CA -1.303 61.002 62.300 0.007 0.000 1.041 56 V CB 1.816 33.656 31.823 0.029 0.000 1.071 56 V HN 0.753 nan 8.190 nan 0.000 0.441 57 R N 1.344 121.811 120.500 -0.056 0.000 2.338 57 R HA 0.498 4.838 4.340 -0.001 0.000 0.317 57 R C -0.520 175.791 176.300 0.019 0.000 0.968 57 R CA -0.342 55.688 56.100 -0.117 0.000 0.849 57 R CB 1.648 31.616 30.300 -0.553 0.000 1.128 57 R HN 0.877 nan 8.270 nan 0.000 0.448 58 Q N 3.251 123.087 119.800 0.060 0.000 2.296 58 Q HA 0.211 4.551 4.340 -0.001 0.000 0.257 58 Q C -1.306 174.707 176.000 0.022 0.000 0.942 58 Q CA -0.344 55.511 55.803 0.085 0.000 0.939 58 Q CB 0.684 29.473 28.738 0.084 0.000 1.198 58 Q HN 0.529 nan 8.270 nan 0.000 0.429 59 Y N 2.001 122.370 120.300 0.115 0.000 2.409 59 Y HA 0.355 4.904 4.550 -0.002 0.000 0.339 59 Y C -0.142 175.805 175.900 0.077 0.000 1.033 59 Y CA -0.717 57.453 58.100 0.118 0.000 1.094 59 Y CB 1.661 40.175 38.460 0.090 0.000 1.210 59 Y HN 0.574 nan 8.280 nan 0.000 0.456 60 D N 2.009 122.537 120.400 0.214 0.000 2.299 60 D HA 0.182 4.821 4.640 -0.001 0.000 0.243 60 D C -0.609 175.762 176.300 0.119 0.000 0.982 60 D CA -0.400 53.679 54.000 0.132 0.000 0.924 60 D CB 1.490 42.342 40.800 0.085 0.000 1.238 60 D HN 0.487 nan 8.370 nan 0.000 0.484 61 Q N 0.245 120.094 119.800 0.082 0.000 2.452 61 Q HA -0.162 4.177 4.340 -0.001 0.000 0.318 61 Q C -0.553 175.484 176.000 0.062 0.000 1.386 61 Q CA 0.665 56.506 55.803 0.063 0.000 0.872 61 Q CB -1.318 27.454 28.738 0.056 0.000 1.151 61 Q HN 0.414 nan 8.270 nan 0.000 0.417 62 I N 1.146 121.752 120.570 0.060 0.000 2.315 62 I HA 0.301 4.470 4.170 -0.001 0.000 0.291 62 I C -1.969 174.161 176.117 0.021 0.000 1.006 62 I CA -2.494 58.828 61.300 0.035 0.000 1.265 62 I CB 1.052 39.065 38.000 0.022 0.000 1.387 62 I HN -0.142 nan 8.210 nan 0.000 0.475 63 P HA 0.399 nan 4.420 nan 0.000 0.276 63 P C -0.485 176.818 177.300 0.004 0.000 1.243 63 P CA -0.066 63.041 63.100 0.010 0.000 0.768 63 P CB 1.067 32.772 31.700 0.008 0.000 0.856 64 I N 1.599 122.175 120.570 0.010 0.000 2.722 64 I HA 0.365 4.534 4.170 -0.001 0.000 0.295 64 I C -0.970 175.158 176.117 0.020 0.000 1.161 64 I CA -0.988 60.318 61.300 0.009 0.000 1.032 64 I CB 2.277 40.281 38.000 0.007 0.000 1.244 64 I HN 0.188 nan 8.210 nan 0.000 0.421 65 E N 7.532 127.744 120.200 0.019 0.000 2.114 65 E HA 0.477 4.827 4.350 -0.001 0.000 0.266 65 E C -1.401 175.222 176.600 0.039 0.000 0.896 65 E CA -0.578 55.843 56.400 0.034 0.000 0.750 65 E CB 1.234 30.950 29.700 0.026 0.000 1.121 65 E HN 0.513 nan 8.360 nan 0.000 0.413 66 I N 4.604 125.210 120.570 0.059 0.000 2.330 66 I HA 0.178 4.348 4.170 -0.001 0.000 0.286 66 I C -0.185 175.965 176.117 0.056 0.000 1.025 66 I CA -0.742 60.581 61.300 0.038 0.000 1.197 66 I CB 1.085 39.093 38.000 0.014 0.000 1.358 66 I HN 0.713 nan 8.210 nan 0.000 0.467 67 C N 6.081 125.407 119.300 0.043 0.000 3.514 67 C HA -0.158 4.301 4.460 -0.001 0.000 0.286 67 C C 1.654 176.751 174.990 0.179 0.000 1.302 67 C CA 0.722 59.777 59.018 0.061 0.000 2.239 67 C CB -2.404 25.334 27.740 -0.003 0.000 1.429 67 C HN 1.283 nan 8.230 nan 0.000 0.565 68 G N 0.548 109.429 108.800 0.135 0.000 2.187 68 G HA2 -0.271 3.689 3.960 -0.001 0.000 0.261 68 G HA3 -0.271 3.689 3.960 -0.001 0.000 0.261 68 G C -0.285 174.690 174.900 0.124 0.000 1.000 68 G CA 0.986 46.157 45.100 0.118 0.000 0.718 68 G HN 0.982 nan 8.290 nan 0.000 0.519 69 H N 0.210 119.281 119.070 0.001 0.000 2.481 69 H HA 0.658 5.214 4.556 0.000 0.000 0.333 69 H C 0.607 175.936 175.328 0.002 0.000 1.066 69 H CA 0.357 56.407 56.048 0.002 0.000 1.209 69 H CB 1.236 30.999 29.762 0.002 0.000 1.445 69 H HN 0.561 nan 8.280 nan 0.000 0.488 70 K N 1.689 122.118 120.400 0.049 0.000 2.322 70 K HA 0.755 5.075 4.320 -0.001 0.000 0.283 70 K C -0.281 176.348 176.600 0.048 0.000 1.042 70 K CA -0.029 56.279 56.287 0.034 0.000 0.958 70 K CB 0.420 32.921 32.500 0.001 0.000 0.984 70 K HN 0.815 nan 8.250 nan 0.000 0.473 71 A N 1.565 124.410 122.820 0.041 0.000 2.549 71 A HA 0.812 5.132 4.320 -0.001 0.000 0.297 71 A C -1.522 176.079 177.584 0.028 0.000 1.061 71 A CA -0.516 51.543 52.037 0.037 0.000 0.690 71 A CB 1.337 20.362 19.000 0.042 0.000 1.287 71 A HN 1.549 nan 8.150 nan 0.000 0.402 72 I N 0.811 121.397 120.570 0.027 0.000 2.548 72 I HA 0.780 4.949 4.170 -0.001 0.000 0.287 72 I C -0.013 176.122 176.117 0.030 0.000 1.103 72 I CA 0.756 62.072 61.300 0.026 0.000 1.049 72 I CB 1.790 39.804 38.000 0.024 0.000 1.232 72 I HN 1.429 nan 8.210 nan 0.000 0.429 73 G N 3.689 112.510 108.800 0.035 0.000 2.494 73 G HA2 0.349 4.308 3.960 -0.001 0.000 0.308 73 G HA3 0.349 4.308 3.960 -0.001 0.000 0.308 73 G C -1.188 173.744 174.900 0.054 0.000 1.263 73 G CA -0.537 44.587 45.100 0.040 0.000 0.840 73 G HN 0.488 nan 8.290 nan 0.000 0.479 74 T N -0.054 114.535 114.554 0.057 0.000 2.926 74 T HA 0.486 4.835 4.350 -0.001 0.000 0.307 74 T C -0.298 174.448 174.700 0.076 0.000 1.059 74 T CA 0.279 62.425 62.100 0.076 0.000 1.122 74 T CB 1.134 70.042 68.868 0.066 0.000 0.972 74 T HN 0.654 nan 8.240 nan 0.000 0.545 75 V N 4.151 124.131 119.914 0.110 0.000 2.668 75 V HA 0.387 4.507 4.120 -0.001 0.000 0.304 75 V C -0.548 175.632 176.094 0.144 0.000 1.071 75 V CA -0.856 61.501 62.300 0.095 0.000 0.894 75 V CB 1.867 33.726 31.823 0.060 0.000 1.008 75 V HN 0.684 nan 8.190 nan 0.000 0.425 76 L N 4.966 126.247 121.223 0.096 0.000 2.282 76 L HA 0.692 5.031 4.340 -0.001 0.000 0.288 76 L C -0.664 176.250 176.870 0.074 0.000 1.033 76 L CA -0.780 54.119 54.840 0.098 0.000 0.807 76 L CB 1.778 43.873 42.059 0.060 0.000 1.209 76 L HN 0.343 nan 8.230 nan 0.000 0.423 77 V N 2.455 122.425 119.914 0.093 0.000 2.448 77 V HA 0.911 5.030 4.120 -0.001 0.000 0.295 77 V C 0.377 176.467 176.094 -0.006 0.000 1.025 77 V CA -0.252 62.069 62.300 0.035 0.000 0.859 77 V CB 1.348 33.198 31.823 0.044 0.000 0.988 77 V HN 0.986 nan 8.190 nan 0.000 0.431 78 G N 4.853 113.641 108.800 -0.019 0.000 2.489 78 G HA2 0.508 4.468 3.960 -0.001 0.000 0.305 78 G HA3 0.508 4.468 3.960 -0.001 0.000 0.305 78 G C -3.085 171.801 174.900 -0.023 0.000 1.311 78 G CA -0.660 44.424 45.100 -0.027 0.000 0.813 78 G HN 0.388 nan 8.290 nan 0.000 0.480 79 P HA 0.149 nan 4.420 nan 0.000 0.231 79 P C 0.162 177.455 177.300 -0.012 0.000 1.756 79 P CA 0.409 63.501 63.100 -0.014 0.000 0.990 79 P CB -0.240 31.454 31.700 -0.009 0.000 1.973 80 T N 1.439 115.984 114.554 -0.015 0.000 2.856 80 T HA 0.314 4.664 4.350 -0.001 0.000 0.292 80 T C -1.406 173.284 174.700 -0.016 0.000 0.980 80 T CA -1.861 60.229 62.100 -0.016 0.000 1.091 80 T CB 0.775 69.632 68.868 -0.017 0.000 0.936 80 T HN -0.015 nan 8.240 nan 0.000 0.503 81 P HA 0.109 nan 4.420 nan 0.000 0.219 81 P C -0.091 177.200 177.300 -0.014 0.000 1.150 81 P CA 0.752 63.844 63.100 -0.014 0.000 0.814 81 P CB 0.283 31.974 31.700 -0.014 0.000 0.787 82 T N -0.282 114.262 114.554 -0.016 0.000 2.893 82 T HA 0.291 4.640 4.350 -0.001 0.000 0.293 82 T C -0.467 174.223 174.700 -0.017 0.000 1.027 82 T CA -0.794 61.297 62.100 -0.016 0.000 0.988 82 T CB 1.082 69.941 68.868 -0.016 0.000 1.043 82 T HN -0.215 nan 8.240 nan 0.000 0.461 83 N N 1.455 120.145 118.700 -0.016 0.000 2.497 83 N HA 0.405 5.144 4.740 -0.001 0.000 0.271 83 N C -0.909 174.592 175.510 -0.015 0.000 1.142 83 N CA -0.091 52.950 53.050 -0.016 0.000 0.965 83 N CB 1.240 39.717 38.487 -0.016 0.000 1.077 83 N HN 0.296 nan 8.380 nan 0.000 0.462 84 V N 3.727 123.632 119.914 -0.015 0.000 2.577 84 V HA 0.327 4.447 4.120 -0.001 0.000 0.303 84 V C -0.180 175.907 176.094 -0.011 0.000 1.042 84 V CA -0.807 61.484 62.300 -0.015 0.000 0.872 84 V CB 2.019 33.831 31.823 -0.018 0.000 0.998 84 V HN 0.427 nan 8.190 nan 0.000 0.423 85 I N 4.636 125.199 120.570 -0.012 0.000 2.297 85 I HA 0.444 4.613 4.170 -0.001 0.000 0.291 85 I C 0.979 177.091 176.117 -0.009 0.000 1.033 85 I CA 0.317 61.612 61.300 -0.009 0.000 1.253 85 I CB 0.866 38.859 38.000 -0.011 0.000 1.396 85 I HN 0.691 nan 8.210 nan 0.000 0.476 86 G N 5.678 114.475 108.800 -0.004 0.000 2.535 86 G HA2 0.344 4.304 3.960 -0.001 0.000 0.303 86 G HA3 0.344 4.304 3.960 -0.001 0.000 0.303 86 G C 0.942 175.841 174.900 -0.001 0.000 1.237 86 G CA -0.539 44.559 45.100 -0.004 0.000 0.986 86 G HN 0.585 nan 8.290 nan 0.000 0.494 87 R N 0.152 120.651 120.500 -0.001 0.000 2.139 87 R HA -0.171 4.169 4.340 -0.001 0.000 0.243 87 R C 2.457 178.761 176.300 0.007 0.000 1.145 87 R CA 1.585 57.687 56.100 0.002 0.000 0.976 87 R CB -0.246 30.055 30.300 0.002 0.000 0.866 87 R HN 0.742 nan 8.270 nan 0.000 0.449 88 N N 1.307 120.013 118.700 0.010 0.000 2.137 88 N HA -0.211 4.528 4.740 -0.001 0.000 0.190 88 N C 1.587 177.107 175.510 0.016 0.000 1.017 88 N CA 1.589 54.648 53.050 0.015 0.000 0.859 88 N CB -0.304 38.195 38.487 0.020 0.000 1.002 88 N HN 0.307 nan 8.380 nan 0.000 0.428 89 L N -0.170 121.061 121.223 0.014 0.000 2.408 89 L HA 0.193 4.533 4.340 -0.001 0.000 0.215 89 L C 2.472 179.349 176.870 0.011 0.000 1.081 89 L CA 0.039 54.888 54.840 0.015 0.000 0.840 89 L CB -0.115 41.953 42.059 0.014 0.000 1.002 89 L HN 0.034 nan 8.230 nan 0.000 0.468 90 L N -0.014 121.211 121.223 0.004 0.000 2.083 90 L HA -0.181 4.159 4.340 -0.001 0.000 0.209 90 L C 2.802 179.674 176.870 0.003 0.000 1.083 90 L CA 1.913 56.751 54.840 -0.003 0.000 0.752 90 L CB -0.932 41.122 42.059 -0.008 0.000 0.899 90 L HN 0.421 nan 8.230 nan 0.000 0.433 91 T N -3.411 111.148 114.554 0.009 0.000 2.833 91 T HA -0.241 4.108 4.350 -0.001 0.000 0.269 91 T C 1.779 176.491 174.700 0.020 0.000 1.054 91 T CA 1.079 63.187 62.100 0.012 0.000 1.135 91 T CB -0.275 68.600 68.868 0.013 0.000 0.869 91 T HN 0.352 nan 8.240 nan 0.000 0.466 92 Q N 0.990 120.805 119.800 0.024 0.000 2.084 92 Q HA 0.019 4.359 4.340 -0.001 0.000 0.202 92 Q C 2.225 178.256 176.000 0.052 0.000 0.978 92 Q CA 1.591 57.415 55.803 0.034 0.000 0.844 92 Q CB -0.423 28.335 28.738 0.034 0.000 0.898 92 Q HN 0.865 nan 8.270 nan 0.000 0.426 93 I N -3.266 117.337 120.570 0.056 0.000 3.749 93 I HA 0.331 4.501 4.170 -0.001 0.000 0.314 93 I C 0.669 176.827 176.117 0.068 0.000 1.278 93 I CA 0.342 61.703 61.300 0.101 0.000 1.158 93 I CB -0.551 37.482 38.000 0.055 0.000 1.018 93 I HN 0.155 nan 8.210 nan 0.000 0.435 94 G N 1.695 110.521 108.800 0.043 0.000 2.305 94 G HA2 -0.337 3.622 3.960 -0.001 0.000 0.287 94 G HA3 -0.337 3.622 3.960 -0.001 0.000 0.287 94 G C 0.242 175.145 174.900 0.006 0.000 1.036 94 G CA 0.258 45.375 45.100 0.028 0.000 0.887 94 G HN 0.688 nan 8.290 nan 0.000 0.505 95 C N 1.697 120.991 119.300 -0.010 0.000 2.514 95 C HA 0.820 5.280 4.460 -0.001 0.000 0.392 95 C C 1.220 176.205 174.990 -0.009 0.000 1.294 95 C CA 0.616 59.620 59.018 -0.023 0.000 1.957 95 C CB -0.258 27.461 27.740 -0.036 0.000 2.541 95 C HN 1.047 nan 8.230 nan 0.000 0.569 96 T N 4.477 119.027 114.554 -0.006 0.000 2.888 96 T HA 0.638 4.987 4.350 -0.001 0.000 0.288 96 T C -0.824 173.884 174.700 0.012 0.000 1.063 96 T CA -0.832 61.270 62.100 0.003 0.000 1.010 96 T CB 1.099 69.968 68.868 0.002 0.000 1.214 96 T HN 0.650 nan 8.240 nan 0.000 0.533 97 L N 1.544 122.786 121.223 0.032 0.000 2.322 97 L HA 0.605 4.944 4.340 -0.001 0.000 0.281 97 L C -0.812 176.114 176.870 0.093 0.000 1.014 97 L CA -0.851 54.029 54.840 0.068 0.000 0.815 97 L CB 1.505 43.622 42.059 0.097 0.000 1.247 97 L HN 0.753 nan 8.230 nan 0.000 0.421 98 N N 3.372 122.143 118.700 0.118 0.000 2.225 98 N HA 0.800 5.540 4.740 -0.001 0.000 0.298 98 N C -1.192 174.454 175.510 0.226 0.000 1.076 98 N CA -0.426 52.678 53.050 0.091 0.000 0.792 98 N CB 2.249 40.748 38.487 0.020 0.000 1.498 98 N HN 0.431 nan 8.380 nan 0.000 0.474 99 F N 0.000 119.930 119.950 -0.034 0.000 2.286 99 F HA 0.000 4.528 4.527 0.002 0.000 0.279 99 F CA 0.000 57.978 58.000 -0.037 0.000 1.383 99 F CB 0.000 38.972 39.000 -0.047 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574