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 1vik_1_A DATA FIRST_RESID 1 DATA SEQUENCE PQITLWQRPL 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 0.000 177.315 177.300 0.025 0.000 1.155 1 P CA 0.000 63.124 63.100 0.039 0.000 0.800 1 P CB 0.000 31.723 31.700 0.039 0.000 0.726 2 Q N 1.145 120.960 119.800 0.024 0.000 2.368 2 Q HA 0.561 4.903 4.340 0.003 0.000 0.256 2 Q C -1.097 174.915 176.000 0.021 0.000 0.980 2 Q CA -0.610 55.204 55.803 0.019 0.000 0.887 2 Q CB 0.579 29.329 28.738 0.020 0.000 1.221 2 Q HN 0.309 nan 8.270 nan 0.000 0.458 3 I N 3.228 123.806 120.570 0.013 0.000 2.392 3 I HA 0.275 4.447 4.170 0.003 0.000 0.295 3 I C 0.436 176.556 176.117 0.005 0.000 0.985 3 I CA -0.183 61.126 61.300 0.016 0.000 1.221 3 I CB 1.883 39.888 38.000 0.009 0.000 1.366 3 I HN 0.630 nan 8.210 nan 0.000 0.467 4 T N 3.825 118.391 114.554 0.020 0.000 2.918 4 T HA 0.583 4.935 4.350 0.003 0.000 0.283 4 T C 0.350 175.032 174.700 -0.031 0.000 1.001 4 T CA -0.696 61.394 62.100 -0.016 0.000 1.041 4 T CB 0.875 69.780 68.868 0.062 0.000 1.028 4 T HN 0.409 nan 8.240 nan 0.000 0.511 5 L N 0.434 121.577 121.223 -0.134 0.000 3.094 5 L HA 0.350 4.691 4.340 0.003 0.000 0.254 5 L C 0.794 177.618 176.870 -0.076 0.000 1.298 5 L CA -0.588 54.192 54.840 -0.100 0.000 1.050 5 L CB -0.349 41.629 42.059 -0.134 0.000 1.420 5 L HN 0.774 nan 8.230 nan 0.000 0.548 6 W N 0.475 121.772 121.300 -0.006 0.000 2.518 6 W HA 0.052 4.714 4.660 0.002 0.000 0.273 6 W C 1.232 177.747 176.519 -0.007 0.000 1.247 6 W CA 0.044 57.386 57.345 -0.006 0.000 1.288 6 W CB 0.560 30.017 29.460 -0.004 0.000 1.107 6 W HN 0.254 nan 8.180 nan 0.000 0.586 7 Q N -0.639 119.292 119.800 0.217 0.000 2.484 7 Q HA 0.320 4.661 4.340 0.003 0.000 0.285 7 Q C -0.281 175.761 176.000 0.069 0.000 1.097 7 Q CA -0.954 54.922 55.803 0.122 0.000 0.802 7 Q CB 1.608 30.411 28.738 0.109 0.000 1.444 7 Q HN -0.209 nan 8.270 nan 0.000 0.429 8 R N 2.111 122.638 120.500 0.045 0.000 2.538 8 R HA 0.070 4.412 4.340 0.003 0.000 0.282 8 R C -2.006 174.307 176.300 0.021 0.000 1.009 8 R CA -0.905 55.209 56.100 0.023 0.000 1.063 8 R CB -0.108 30.202 30.300 0.016 0.000 0.945 8 R HN 0.365 nan 8.270 nan 0.000 0.414 9 P HA 0.089 nan 4.420 nan 0.000 0.230 9 P C -0.600 176.702 177.300 0.005 0.000 1.791 9 P CA 0.024 63.130 63.100 0.008 0.000 1.020 9 P CB 0.079 31.779 31.700 -0.001 0.000 1.977 10 L N 2.564 123.793 121.223 0.009 0.000 2.349 10 L HA 0.347 4.689 4.340 0.003 0.000 0.275 10 L C 0.981 177.856 176.870 0.007 0.000 1.115 10 L CA -0.419 54.425 54.840 0.006 0.000 0.820 10 L CB 1.311 43.374 42.059 0.007 0.000 1.135 10 L HN 0.134 nan 8.230 nan 0.000 0.445 11 V N -0.787 119.129 119.914 0.004 0.000 3.158 11 V HA 0.680 4.801 4.120 0.003 0.000 0.311 11 V C -0.210 175.888 176.094 0.007 0.000 1.181 11 V CA -0.671 61.633 62.300 0.007 0.000 1.054 11 V CB 2.009 33.835 31.823 0.005 0.000 1.085 11 V HN 0.624 nan 8.190 nan 0.000 0.446 12 T N 3.511 118.071 114.554 0.011 0.000 2.795 12 T HA 0.733 5.084 4.350 0.003 0.000 0.282 12 T C -0.084 174.623 174.700 0.012 0.000 0.980 12 T CA -0.050 62.056 62.100 0.010 0.000 1.012 12 T CB 0.764 69.639 68.868 0.012 0.000 0.936 12 T HN 0.944 nan 8.240 nan 0.000 0.457 13 I N -0.452 120.122 120.570 0.007 0.000 2.797 13 I HA 0.724 4.895 4.170 0.003 0.000 0.307 13 I C -0.541 175.579 176.117 0.005 0.000 1.033 13 I CA -1.223 60.081 61.300 0.008 0.000 1.071 13 I CB 2.113 40.115 38.000 0.003 0.000 1.255 13 I HN 0.349 nan 8.210 nan 0.000 0.445 14 K N 4.711 125.115 120.400 0.007 0.000 2.507 14 K HA 0.595 4.916 4.320 0.003 0.000 0.253 14 K C -1.862 174.737 176.600 -0.002 0.000 0.969 14 K CA -0.580 55.708 56.287 0.003 0.000 0.908 14 K CB 1.722 34.226 32.500 0.007 0.000 1.127 14 K HN 0.795 nan 8.250 nan 0.000 0.437 15 I N 2.427 122.990 120.570 -0.011 0.000 2.498 15 I HA 0.374 4.546 4.170 0.003 0.000 0.290 15 I C 0.393 176.494 176.117 -0.027 0.000 1.032 15 I CA 0.217 61.505 61.300 -0.021 0.000 1.073 15 I CB 1.690 39.673 38.000 -0.029 0.000 1.251 15 I HN 0.834 nan 8.210 nan 0.000 0.426 16 G N 5.137 113.919 108.800 -0.030 0.000 2.395 16 G HA2 -0.170 3.792 3.960 0.003 0.000 0.292 16 G HA3 -0.170 3.792 3.960 0.003 0.000 0.292 16 G C 0.859 175.746 174.900 -0.021 0.000 0.953 16 G CA 0.474 45.555 45.100 -0.031 0.000 1.207 16 G HN 1.904 nan 8.290 nan 0.000 0.503 17 G N -0.875 107.916 108.800 -0.014 0.000 2.293 17 G HA2 -0.093 3.869 3.960 0.003 0.000 0.271 17 G HA3 -0.093 3.869 3.960 0.003 0.000 0.271 17 G C 0.168 175.061 174.900 -0.011 0.000 0.857 17 G CA 1.220 46.314 45.100 -0.010 0.000 1.221 17 G HN 1.292 nan 8.290 nan 0.000 0.445 18 Q N -0.577 119.216 119.800 -0.013 0.000 2.296 18 Q HA 0.400 4.742 4.340 0.003 0.000 0.254 18 Q C -0.423 175.570 176.000 -0.011 0.000 0.936 18 Q CA -0.838 54.956 55.803 -0.013 0.000 0.834 18 Q CB 1.529 30.255 28.738 -0.020 0.000 1.340 18 Q HN 0.670 nan 8.270 nan 0.000 0.428 19 L N 3.653 124.872 121.223 -0.007 0.000 2.321 19 L HA 0.560 4.902 4.340 0.003 0.000 0.272 19 L C -0.395 176.472 176.870 -0.005 0.000 1.050 19 L CA -0.704 54.133 54.840 -0.004 0.000 0.893 19 L CB 0.362 42.421 42.059 -0.000 0.000 1.272 19 L HN 0.327 nan 8.230 nan 0.000 0.435 20 K N 2.669 123.065 120.400 -0.007 0.000 2.332 20 K HA 0.289 4.611 4.320 0.003 0.000 0.246 20 K C -0.528 176.070 176.600 -0.004 0.000 1.066 20 K CA -0.484 55.799 56.287 -0.007 0.000 0.898 20 K CB 0.795 33.288 32.500 -0.011 0.000 1.192 20 K HN 0.628 nan 8.250 nan 0.000 0.509 21 E N -0.464 119.733 120.200 -0.005 0.000 2.246 21 E HA 0.493 4.844 4.350 0.003 0.000 0.266 21 E C -1.795 174.802 176.600 -0.004 0.000 0.880 21 E CA -0.536 55.863 56.400 -0.002 0.000 0.762 21 E CB 1.927 31.626 29.700 -0.002 0.000 1.180 21 E HN 0.627 nan 8.360 nan 0.000 0.416 22 A N 3.810 126.628 122.820 -0.003 0.000 2.556 22 A HA 0.595 4.917 4.320 0.003 0.000 0.294 22 A C -1.651 175.929 177.584 -0.005 0.000 1.091 22 A CA -0.785 51.248 52.037 -0.006 0.000 0.704 22 A CB 1.290 20.286 19.000 -0.007 0.000 1.300 22 A HN 0.601 nan 8.150 nan 0.000 0.406 23 L N 1.695 122.914 121.223 -0.008 0.000 2.287 23 L HA 0.676 5.018 4.340 0.003 0.000 0.287 23 L C -1.204 175.659 176.870 -0.012 0.000 1.022 23 L CA -0.747 54.089 54.840 -0.008 0.000 0.814 23 L CB 0.774 42.828 42.059 -0.008 0.000 1.217 23 L HN 0.628 nan 8.230 nan 0.000 0.420 24 L N 4.876 126.092 121.223 -0.012 0.000 2.515 24 L HA 0.193 4.535 4.340 0.003 0.000 0.281 24 L C -0.364 176.496 176.870 -0.017 0.000 1.131 24 L CA 0.192 55.022 54.840 -0.016 0.000 0.905 24 L CB -0.336 41.712 42.059 -0.019 0.000 1.246 24 L HN 0.624 nan 8.230 nan 0.000 0.463 25 D N 1.657 122.047 120.400 -0.017 0.000 2.441 25 D HA 0.133 4.775 4.640 0.003 0.000 0.231 25 D C 1.149 177.438 176.300 -0.018 0.000 1.073 25 D CA -0.478 53.511 54.000 -0.019 0.000 0.850 25 D CB 1.383 42.172 40.800 -0.020 0.000 1.062 25 D HN 0.504 nan 8.370 nan 0.000 0.524 26 T N -0.104 114.439 114.554 -0.018 0.000 3.148 26 T HA 0.128 4.479 4.350 0.003 0.000 0.253 26 T C 1.700 176.390 174.700 -0.015 0.000 1.134 26 T CA 0.350 62.442 62.100 -0.014 0.000 1.051 26 T CB 0.235 69.097 68.868 -0.010 0.000 0.959 26 T HN 0.301 nan 8.240 nan 0.000 0.525 27 G N 0.995 109.783 108.800 -0.021 0.000 2.551 27 G HA2 0.431 4.393 3.960 0.003 0.000 0.216 27 G HA3 0.431 4.393 3.960 0.003 0.000 0.216 27 G C 0.642 175.527 174.900 -0.024 0.000 1.137 27 G CA 0.059 45.145 45.100 -0.024 0.000 0.798 27 G HN 0.784 nan 8.290 nan 0.000 0.536 28 A N 0.780 123.587 122.820 -0.022 0.000 2.309 28 A HA 0.479 4.801 4.320 0.003 0.000 0.290 28 A C 0.804 178.381 177.584 -0.012 0.000 1.206 28 A CA -0.324 51.701 52.037 -0.021 0.000 0.850 28 A CB 0.553 19.541 19.000 -0.020 0.000 1.118 28 A HN 0.082 nan 8.150 nan 0.000 0.523 29 D N 1.034 121.429 120.400 -0.008 0.000 2.097 29 D HA -0.052 4.589 4.640 0.003 0.000 0.195 29 D C 0.126 176.429 176.300 0.005 0.000 0.989 29 D CA 1.600 55.600 54.000 0.001 0.000 0.827 29 D CB 0.172 40.975 40.800 0.006 0.000 0.966 29 D HN 0.607 nan 8.370 nan 0.000 0.456 30 D N -0.840 119.564 120.400 0.006 0.000 2.414 30 D HA 0.301 4.943 4.640 0.003 0.000 0.241 30 D C -0.414 175.891 176.300 0.008 0.000 1.008 30 D CA -0.297 53.710 54.000 0.012 0.000 1.001 30 D CB 1.569 42.381 40.800 0.019 0.000 1.277 30 D HN -0.234 nan 8.370 nan 0.000 0.538 31 T N 0.374 114.937 114.554 0.015 0.000 2.767 31 T HA 0.434 4.786 4.350 0.003 0.000 0.288 31 T C -0.488 174.223 174.700 0.017 0.000 0.963 31 T CA -0.511 61.596 62.100 0.012 0.000 1.019 31 T CB 1.078 69.954 68.868 0.013 0.000 0.923 31 T HN 0.112 nan 8.240 nan 0.000 0.468 32 V N 6.359 126.277 119.914 0.007 0.000 2.525 32 V HA 0.625 4.747 4.120 0.003 0.000 0.299 32 V C -1.408 174.685 176.094 -0.002 0.000 1.034 32 V CA -0.802 61.502 62.300 0.007 0.000 0.863 32 V CB 0.982 32.804 31.823 -0.002 0.000 0.999 32 V HN 0.784 nan 8.190 nan 0.000 0.423 33 L N 5.715 126.937 121.223 -0.001 0.000 2.329 33 L HA 0.621 4.963 4.340 0.003 0.000 0.279 33 L C 0.436 177.296 176.870 -0.017 0.000 1.014 33 L CA -0.795 54.038 54.840 -0.011 0.000 0.814 33 L CB 1.998 44.047 42.059 -0.017 0.000 1.257 33 L HN 0.657 nan 8.230 nan 0.000 0.424 34 E N 1.737 121.925 120.200 -0.020 0.000 2.485 34 E HA -0.041 4.311 4.350 0.003 0.000 0.266 34 E C -0.312 176.271 176.600 -0.030 0.000 1.137 34 E CA -0.305 56.081 56.400 -0.024 0.000 1.010 34 E CB 0.326 30.013 29.700 -0.022 0.000 0.986 34 E HN 0.335 nan 8.360 nan 0.000 0.460 35 E N 1.430 121.609 120.200 -0.034 0.000 2.708 35 E HA -0.089 4.263 4.350 0.003 0.000 0.260 35 E C 0.057 176.632 176.600 -0.042 0.000 0.937 35 E CA 0.997 57.372 56.400 -0.041 0.000 0.953 35 E CB 0.109 29.785 29.700 -0.041 0.000 0.915 35 E HN 0.458 nan 8.360 nan 0.000 0.487 36 M N 1.329 120.897 119.600 -0.053 0.000 3.147 36 M HA 0.346 4.827 4.480 0.003 0.000 0.276 36 M C -1.273 174.983 176.300 -0.073 0.000 1.211 36 M CA -0.840 54.425 55.300 -0.058 0.000 0.820 36 M CB 1.806 34.366 32.600 -0.066 0.000 1.621 36 M HN 0.135 nan 8.290 nan 0.000 0.507 37 N N 0.995 119.653 118.700 -0.072 0.000 2.443 37 N HA 0.670 5.412 4.740 0.003 0.000 0.269 37 N C -1.989 173.448 175.510 -0.121 0.000 0.985 37 N CA -0.384 52.625 53.050 -0.068 0.000 0.921 37 N CB 1.486 39.964 38.487 -0.014 0.000 1.195 37 N HN 0.565 nan 8.380 nan 0.000 0.492 38 L N 3.268 124.348 121.223 -0.238 0.000 2.313 38 L HA 0.673 5.015 4.340 0.003 0.000 0.268 38 L C -1.972 174.803 176.870 -0.158 0.000 1.010 38 L CA -1.769 52.878 54.840 -0.322 0.000 0.814 38 L CB 1.810 43.427 42.059 -0.738 0.000 1.304 38 L HN 0.431 nan 8.230 nan 0.000 0.441 39 P HA 0.549 nan 4.420 nan 0.000 0.281 39 P C -0.325 177.094 177.300 0.200 0.000 1.264 39 P CA -0.046 63.098 63.100 0.074 0.000 0.824 39 P CB 1.704 33.427 31.700 0.039 0.000 1.092 40 G N 0.657 109.594 108.800 0.228 0.000 2.541 40 G HA2 -0.053 3.908 3.960 0.003 0.000 0.686 40 G HA3 -0.053 3.908 3.960 0.003 0.000 0.686 40 G C -1.088 173.959 174.900 0.245 0.000 1.286 40 G CA -1.003 44.240 45.100 0.238 0.000 0.894 40 G HN 0.734 nan 8.290 nan 0.000 0.575 41 R N -0.118 120.430 120.500 0.081 0.000 2.457 41 R HA 0.609 4.951 4.340 0.003 0.000 0.284 41 R C 0.263 176.457 176.300 -0.177 0.000 1.024 41 R CA -0.397 55.638 56.100 -0.108 0.000 1.025 41 R CB 1.289 31.460 30.300 -0.216 0.000 1.063 41 R HN 0.776 nan 8.270 nan 0.000 0.493 42 W N 1.175 122.261 121.300 -0.357 0.000 2.706 42 W HA 0.550 5.212 4.660 0.003 0.000 0.346 42 W C -1.202 175.139 176.519 -0.297 0.000 1.071 42 W CA -1.218 55.748 57.345 -0.633 0.000 1.206 42 W CB 0.790 29.603 29.460 -1.079 0.000 1.413 42 W HN 0.423 nan 8.180 nan 0.000 0.542 43 K N 2.658 123.129 120.400 0.119 0.000 2.316 43 K HA 0.473 4.795 4.320 0.003 0.000 0.251 43 K C -2.624 174.178 176.600 0.336 0.000 0.934 43 K CA -1.989 54.352 56.287 0.091 0.000 0.802 43 K CB 2.227 34.728 32.500 0.001 0.000 1.171 43 K HN 0.084 nan 8.250 nan 0.000 0.426 44 P HA 0.080 nan 4.420 nan 0.000 0.271 44 P C -1.121 176.258 177.300 0.133 0.000 1.218 44 P CA -0.204 63.059 63.100 0.272 0.000 0.780 44 P CB 0.981 32.831 31.700 0.251 0.000 0.901 45 K N 1.912 122.370 120.400 0.097 0.000 2.480 45 K HA 0.680 5.002 4.320 0.003 0.000 0.258 45 K C -1.365 175.286 176.600 0.084 0.000 0.990 45 K CA -1.003 55.332 56.287 0.080 0.000 0.857 45 K CB 1.792 34.336 32.500 0.073 0.000 1.384 45 K HN 0.304 nan 8.250 nan 0.000 0.446 46 M N 4.225 123.891 119.600 0.111 0.000 2.067 46 M HA 0.434 4.915 4.480 0.003 0.000 0.286 46 M C -1.544 174.933 176.300 0.295 0.000 0.922 46 M CA -0.526 54.881 55.300 0.180 0.000 0.937 46 M CB 1.040 33.720 32.600 0.133 0.000 1.550 46 M HN 0.514 nan 8.290 nan 0.000 0.433 47 I N 1.350 122.047 120.570 0.211 0.000 2.460 47 I HA 1.008 5.179 4.170 0.003 0.000 0.298 47 I C 0.158 176.089 176.117 -0.310 0.000 0.989 47 I CA -0.815 60.522 61.300 0.062 0.000 1.173 47 I CB 1.843 39.834 38.000 -0.015 0.000 1.338 47 I HN 0.660 nan 8.210 nan 0.000 0.456 48 G N 2.570 110.874 108.800 -0.827 0.000 2.420 48 G HA2 0.770 4.732 3.960 0.003 0.000 0.331 48 G HA3 0.770 4.732 3.960 0.003 0.000 0.331 48 G C -0.559 173.935 174.900 -0.676 0.000 1.168 48 G CA -0.543 43.612 45.100 -1.575 0.000 0.936 48 G HN 1.083 nan 8.290 nan 0.000 0.479 49 G N -0.107 108.399 108.800 -0.490 0.000 2.846 49 G HA2 0.449 4.410 3.960 0.003 0.000 0.299 49 G HA3 0.449 4.410 3.960 0.003 0.000 0.299 49 G C -1.012 173.788 174.900 -0.166 0.000 1.242 49 G CA -0.776 44.178 45.100 -0.243 0.000 0.800 49 G HN 0.533 nan 8.290 nan 0.000 0.538 50 I N 1.758 122.267 120.570 -0.103 0.000 2.710 50 I HA 0.326 4.497 4.170 0.003 0.000 0.286 50 I C 1.750 177.834 176.117 -0.055 0.000 1.181 50 I CA 1.701 62.964 61.300 -0.063 0.000 1.430 50 I CB 0.291 38.263 38.000 -0.047 0.000 1.367 50 I HN 1.549 nan 8.210 nan 0.000 0.577 51 G N 4.124 112.905 108.800 -0.031 0.000 2.179 51 G HA2 -0.030 3.932 3.960 0.003 0.000 0.260 51 G HA3 -0.030 3.932 3.960 0.003 0.000 0.260 51 G C 0.684 175.581 174.900 -0.005 0.000 0.977 51 G CA 0.312 45.404 45.100 -0.014 0.000 0.641 51 G HN 1.723 nan 8.290 nan 0.000 0.533 52 G N -1.675 107.106 108.800 -0.031 0.000 2.352 52 G HA2 0.355 4.316 3.960 0.003 0.000 0.324 52 G HA3 0.355 4.316 3.960 0.003 0.000 0.324 52 G C -0.608 174.235 174.900 -0.095 0.000 1.249 52 G CA -0.236 44.877 45.100 0.023 0.000 1.053 52 G HN 1.093 nan 8.290 nan 0.000 0.492 53 F N 0.785 120.734 119.950 -0.002 0.000 2.443 53 F HA 0.734 5.260 4.527 -0.000 0.000 0.335 53 F C 0.962 176.760 175.800 -0.003 0.000 1.104 53 F CA -0.446 57.553 58.000 -0.001 0.000 1.013 53 F CB 1.703 40.703 39.000 0.001 0.000 1.136 53 F HN 0.603 nan 8.300 nan 0.000 0.470 54 I N 0.157 120.802 120.570 0.125 0.000 2.693 54 I HA 0.573 4.745 4.170 0.003 0.000 0.303 54 I C -0.816 175.354 176.117 0.089 0.000 1.025 54 I CA -1.083 60.262 61.300 0.074 0.000 1.086 54 I CB 1.836 39.847 38.000 0.018 0.000 1.268 54 I HN 0.464 nan 8.210 nan 0.000 0.440 55 K N 4.308 124.741 120.400 0.054 0.000 2.183 55 K HA 0.708 5.030 4.320 0.003 0.000 0.274 55 K C -0.811 175.790 176.600 0.002 0.000 1.009 55 K CA -0.673 55.640 56.287 0.043 0.000 0.888 55 K CB 1.482 34.001 32.500 0.032 0.000 1.078 55 K HN 0.737 nan 8.250 nan 0.000 0.459 56 V N 0.623 120.537 119.914 0.000 0.000 3.113 56 V HA 0.618 4.740 4.120 0.003 0.000 0.316 56 V C -0.766 175.278 176.094 -0.083 0.000 1.125 56 V CA -1.250 61.025 62.300 -0.041 0.000 1.026 56 V CB 1.720 33.540 31.823 -0.005 0.000 1.080 56 V HN 0.780 nan 8.190 nan 0.000 0.444 57 R N 1.746 122.150 120.500 -0.160 0.000 2.215 57 R HA 0.390 4.732 4.340 0.003 0.000 0.336 57 R C -0.460 175.800 176.300 -0.066 0.000 0.996 57 R CA -0.318 55.622 56.100 -0.267 0.000 0.847 57 R CB 1.404 31.302 30.300 -0.670 0.000 1.127 57 R HN 0.897 nan 8.270 nan 0.000 0.465 58 Q N 3.595 123.401 119.800 0.010 0.000 2.279 58 Q HA 0.179 4.521 4.340 0.003 0.000 0.256 58 Q C -1.388 174.547 176.000 -0.109 0.000 0.937 58 Q CA -0.219 55.600 55.803 0.027 0.000 0.933 58 Q CB 0.727 29.500 28.738 0.058 0.000 1.189 58 Q HN 0.477 nan 8.270 nan 0.000 0.417 59 Y N 2.100 122.474 120.300 0.125 0.000 2.485 59 Y HA 0.389 4.940 4.550 0.003 0.000 0.345 59 Y C -0.558 175.387 175.900 0.074 0.000 0.998 59 Y CA -0.745 57.424 58.100 0.116 0.000 1.059 59 Y CB 2.053 40.571 38.460 0.097 0.000 1.234 59 Y HN 0.679 nan 8.280 nan 0.000 0.461 60 D N -0.167 120.363 120.400 0.216 0.000 2.497 60 D HA 0.301 4.943 4.640 0.003 0.000 0.243 60 D C -0.887 175.482 176.300 0.116 0.000 1.039 60 D CA -0.657 53.422 54.000 0.131 0.000 1.052 60 D CB 1.087 41.936 40.800 0.082 0.000 1.344 60 D HN 0.513 nan 8.370 nan 0.000 0.553 61 Q N -0.372 119.475 119.800 0.078 0.000 2.411 61 Q HA -0.179 4.162 4.340 0.003 0.000 0.305 61 Q C -0.493 175.545 176.000 0.062 0.000 1.273 61 Q CA 0.490 56.329 55.803 0.060 0.000 0.895 61 Q CB -0.983 27.786 28.738 0.052 0.000 1.198 61 Q HN 0.325 nan 8.270 nan 0.000 0.470 62 I N 1.090 121.700 120.570 0.067 0.000 2.365 62 I HA 0.255 4.427 4.170 0.003 0.000 0.291 62 I C 0.151 176.285 176.117 0.029 0.000 1.004 62 I CA -0.779 60.549 61.300 0.047 0.000 1.311 62 I CB 1.210 39.242 38.000 0.052 0.000 1.401 62 I HN 0.204 nan 8.210 nan 0.000 0.491 63 L N 8.676 129.909 121.223 0.016 0.000 2.295 63 L HA 0.583 4.924 4.340 0.003 0.000 0.285 63 L C -0.560 176.315 176.870 0.009 0.000 1.035 63 L CA 0.139 54.988 54.840 0.015 0.000 0.806 63 L CB 0.817 42.885 42.059 0.014 0.000 1.214 63 L HN 0.364 nan 8.230 nan 0.000 0.426 64 I N 3.446 124.024 120.570 0.013 0.000 3.002 64 I HA 0.476 4.647 4.170 0.003 0.000 0.310 64 I C -0.782 175.349 176.117 0.023 0.000 1.087 64 I CA -0.777 60.530 61.300 0.011 0.000 1.017 64 I CB 2.261 40.266 38.000 0.009 0.000 1.226 64 I HN 0.616 nan 8.210 nan 0.000 0.443 65 E N 4.100 124.315 120.200 0.024 0.000 2.220 65 E HA 0.480 4.832 4.350 0.003 0.000 0.256 65 E C -1.716 174.910 176.600 0.045 0.000 0.881 65 E CA -0.581 55.844 56.400 0.041 0.000 0.766 65 E CB 1.336 31.056 29.700 0.034 0.000 1.187 65 E HN 0.406 nan 8.360 nan 0.000 0.419 66 I N 4.684 125.290 120.570 0.060 0.000 2.337 66 I HA 0.208 4.380 4.170 0.003 0.000 0.285 66 I C -0.187 175.994 176.117 0.106 0.000 1.041 66 I CA -0.296 61.029 61.300 0.042 0.000 1.199 66 I CB 1.126 39.117 38.000 -0.016 0.000 1.370 66 I HN 0.721 nan 8.210 nan 0.000 0.470 67 C N 5.211 124.574 119.300 0.104 0.000 4.300 67 C HA -0.069 4.392 4.460 0.003 0.000 0.304 67 C C 1.587 176.729 174.990 0.252 0.000 1.367 67 C CA 0.790 59.900 59.018 0.152 0.000 2.032 67 C CB -2.436 25.384 27.740 0.134 0.000 1.285 67 C HN 1.319 nan 8.230 nan 0.000 0.737 68 G N -0.658 108.233 108.800 0.151 0.000 4.686 68 G HA2 -0.189 3.773 3.960 0.003 0.000 0.235 68 G HA3 -0.189 3.773 3.960 0.003 0.000 0.235 68 G C -0.232 174.707 174.900 0.066 0.000 1.589 68 G CA 0.444 45.565 45.100 0.034 0.000 1.172 68 G HN 1.172 nan 8.290 nan 0.000 0.660 69 H N 2.221 121.293 119.070 0.003 0.000 3.152 69 H HA 0.484 5.041 4.556 0.003 0.000 0.319 69 H C 0.460 175.790 175.328 0.003 0.000 0.994 69 H CA 0.739 56.789 56.048 0.003 0.000 1.370 69 H CB 0.259 30.023 29.762 0.004 0.000 1.322 69 H HN 0.424 nan 8.280 nan 0.000 0.590 70 K N 1.422 121.898 120.400 0.128 0.000 2.201 70 K HA 0.716 5.037 4.320 0.003 0.000 0.278 70 K C -0.295 176.346 176.600 0.068 0.000 1.027 70 K CA -0.391 55.940 56.287 0.072 0.000 0.909 70 K CB 1.498 34.025 32.500 0.044 0.000 1.062 70 K HN 0.799 nan 8.250 nan 0.000 0.465 71 A N 2.777 125.625 122.820 0.047 0.000 2.469 71 A HA 0.809 5.131 4.320 0.003 0.000 0.299 71 A C -1.325 176.276 177.584 0.028 0.000 1.098 71 A CA -0.643 51.414 52.037 0.034 0.000 0.737 71 A CB 0.812 19.825 19.000 0.023 0.000 1.312 71 A HN 0.499 nan 8.150 nan 0.000 0.414 72 I N 0.067 120.653 120.570 0.026 0.000 2.569 72 I HA 0.807 4.978 4.170 0.003 0.000 0.296 72 I C 0.607 176.741 176.117 0.028 0.000 1.028 72 I CA 0.269 61.586 61.300 0.027 0.000 1.082 72 I CB 2.181 40.197 38.000 0.027 0.000 1.264 72 I HN 1.133 nan 8.210 nan 0.000 0.429 73 G N 2.253 111.074 108.800 0.035 0.000 2.349 73 G HA2 0.393 4.354 3.960 0.003 0.000 0.294 73 G HA3 0.393 4.354 3.960 0.003 0.000 0.294 73 G C -1.257 173.676 174.900 0.055 0.000 1.380 73 G CA -0.641 44.482 45.100 0.039 0.000 0.811 73 G HN 0.442 nan 8.290 nan 0.000 0.519 74 T N -0.435 114.155 114.554 0.059 0.000 2.899 74 T HA 0.554 4.905 4.350 0.003 0.000 0.295 74 T C -0.272 174.477 174.700 0.081 0.000 1.033 74 T CA 0.141 62.290 62.100 0.082 0.000 1.084 74 T CB 1.128 70.037 68.868 0.068 0.000 0.979 74 T HN 0.803 nan 8.240 nan 0.000 0.532 75 V N 3.587 123.570 119.914 0.114 0.000 2.817 75 V HA 0.397 4.518 4.120 0.003 0.000 0.303 75 V C -0.776 175.406 176.094 0.145 0.000 1.151 75 V CA -0.910 61.448 62.300 0.096 0.000 0.929 75 V CB 1.871 33.736 31.823 0.070 0.000 1.030 75 V HN 0.665 nan 8.190 nan 0.000 0.427 76 L N 4.394 125.678 121.223 0.101 0.000 2.309 76 L HA 0.771 5.112 4.340 0.003 0.000 0.282 76 L C -0.546 176.371 176.870 0.077 0.000 1.036 76 L CA -0.856 54.043 54.840 0.098 0.000 0.806 76 L CB 1.769 43.860 42.059 0.054 0.000 1.220 76 L HN 0.330 nan 8.230 nan 0.000 0.429 77 V N 1.731 121.697 119.914 0.087 0.000 2.581 77 V HA 0.972 5.093 4.120 0.003 0.000 0.303 77 V C 0.422 176.503 176.094 -0.021 0.000 1.041 77 V CA -0.046 62.274 62.300 0.033 0.000 0.907 77 V CB 1.554 33.415 31.823 0.063 0.000 0.994 77 V HN 1.036 nan 8.190 nan 0.000 0.442 78 G N 4.780 113.561 108.800 -0.033 0.000 2.333 78 G HA2 0.274 4.236 3.960 0.003 0.000 0.288 78 G HA3 0.274 4.236 3.960 0.003 0.000 0.288 78 G C -3.111 171.769 174.900 -0.034 0.000 1.286 78 G CA -0.529 44.544 45.100 -0.046 0.000 0.865 78 G HN 0.403 nan 8.290 nan 0.000 0.506 79 P HA 0.192 nan 4.420 nan 0.000 0.262 79 P C 0.385 177.672 177.300 -0.022 0.000 1.647 79 P CA 0.464 63.550 63.100 -0.024 0.000 0.865 79 P CB -0.229 31.459 31.700 -0.020 0.000 1.834 80 T N 0.930 115.470 114.554 -0.022 0.000 2.909 80 T HA 0.322 4.673 4.350 0.003 0.000 0.289 80 T C -1.520 173.169 174.700 -0.020 0.000 1.005 80 T CA -2.066 60.021 62.100 -0.022 0.000 1.084 80 T CB 0.681 69.536 68.868 -0.022 0.000 0.975 80 T HN 0.018 nan 8.240 nan 0.000 0.509 81 P HA 0.246 nan 4.420 nan 0.000 0.261 81 P C -0.237 177.055 177.300 -0.015 0.000 1.268 81 P CA 0.075 63.166 63.100 -0.016 0.000 0.833 81 P CB 0.245 31.936 31.700 -0.015 0.000 1.231 82 V N -0.295 119.610 119.914 -0.016 0.000 2.924 82 V HA 0.410 4.532 4.120 0.003 0.000 0.300 82 V C -1.622 174.463 176.094 -0.015 0.000 1.227 82 V CA -0.953 61.339 62.300 -0.014 0.000 0.954 82 V CB 1.983 33.798 31.823 -0.013 0.000 1.055 82 V HN -0.225 nan 8.190 nan 0.000 0.429 83 N N 5.107 123.799 118.700 -0.013 0.000 2.468 83 N HA 0.460 5.202 4.740 0.003 0.000 0.265 83 N C -0.623 174.880 175.510 -0.012 0.000 1.199 83 N CA 0.398 53.440 53.050 -0.013 0.000 0.928 83 N CB 0.777 39.258 38.487 -0.012 0.000 1.059 83 N HN 0.693 nan 8.380 nan 0.000 0.467 84 I N 3.157 123.720 120.570 -0.012 0.000 2.433 84 I HA 0.315 4.487 4.170 0.003 0.000 0.292 84 I C -0.296 175.815 176.117 -0.010 0.000 1.001 84 I CA -0.728 60.565 61.300 -0.013 0.000 1.119 84 I CB 1.679 39.669 38.000 -0.016 0.000 1.289 84 I HN 0.163 nan 8.210 nan 0.000 0.438 85 I N 5.186 125.749 120.570 -0.011 0.000 2.321 85 I HA 0.422 4.594 4.170 0.003 0.000 0.291 85 I C 0.728 176.839 176.117 -0.011 0.000 0.998 85 I CA 0.023 61.317 61.300 -0.010 0.000 1.227 85 I CB 0.827 38.819 38.000 -0.013 0.000 1.368 85 I HN 0.641 nan 8.210 nan 0.000 0.466 86 G N 5.718 114.514 108.800 -0.007 0.000 2.795 86 G HA2 0.408 4.370 3.960 0.003 0.000 0.267 86 G HA3 0.408 4.370 3.960 0.003 0.000 0.267 86 G C 0.877 175.773 174.900 -0.006 0.000 1.362 86 G CA -0.445 44.650 45.100 -0.007 0.000 1.048 86 G HN 0.539 nan 8.290 nan 0.000 0.547 87 R N 0.201 120.699 120.500 -0.004 0.000 2.091 87 R HA -0.140 4.202 4.340 0.003 0.000 0.238 87 R C 2.488 178.788 176.300 -0.000 0.000 1.136 87 R CA 1.519 57.617 56.100 -0.003 0.000 0.959 87 R CB -0.306 29.994 30.300 -0.000 0.000 0.856 87 R HN 0.716 nan 8.270 nan 0.000 0.437 88 N N 1.166 119.869 118.700 0.005 0.000 2.247 88 N HA -0.219 4.522 4.740 0.003 0.000 0.189 88 N C 1.426 176.940 175.510 0.007 0.000 1.009 88 N CA 1.576 54.632 53.050 0.009 0.000 0.872 88 N CB -0.087 38.409 38.487 0.016 0.000 0.980 88 N HN 0.315 nan 8.380 nan 0.000 0.436 89 L N -0.351 120.873 121.223 0.002 0.000 2.577 89 L HA 0.219 4.561 4.340 0.003 0.000 0.225 89 L C 2.450 179.310 176.870 -0.016 0.000 1.053 89 L CA -0.092 54.746 54.840 -0.003 0.000 0.866 89 L CB -0.062 41.996 42.059 -0.001 0.000 1.132 89 L HN -0.013 nan 8.230 nan 0.000 0.486 90 L N 0.462 121.673 121.223 -0.020 0.000 2.079 90 L HA -0.214 4.128 4.340 0.003 0.000 0.210 90 L C 2.818 179.669 176.870 -0.031 0.000 1.081 90 L CA 2.145 56.966 54.840 -0.032 0.000 0.752 90 L CB -0.979 41.065 42.059 -0.026 0.000 0.896 90 L HN 0.487 nan 8.230 nan 0.000 0.433 91 T N -3.706 110.838 114.554 -0.017 0.000 2.821 91 T HA -0.194 4.158 4.350 0.003 0.000 0.267 91 T C 1.828 176.522 174.700 -0.010 0.000 1.046 91 T CA 0.705 62.799 62.100 -0.011 0.000 1.139 91 T CB -0.196 68.671 68.868 -0.003 0.000 0.871 91 T HN 0.239 nan 8.240 nan 0.000 0.454 92 Q N 1.367 121.162 119.800 -0.008 0.000 2.170 92 Q HA 0.046 4.388 4.340 0.003 0.000 0.203 92 Q C 2.346 178.345 176.000 -0.002 0.000 0.976 92 Q CA 1.287 57.090 55.803 0.001 0.000 0.858 92 Q CB -0.409 28.333 28.738 0.008 0.000 0.907 92 Q HN 0.893 nan 8.270 nan 0.000 0.433 93 I N -4.038 116.507 120.570 -0.041 0.000 3.904 93 I HA 0.376 4.547 4.170 0.003 0.000 0.333 93 I C 0.556 176.613 176.117 -0.101 0.000 1.361 93 I CA 0.301 61.539 61.300 -0.103 0.000 1.116 93 I CB -0.234 37.597 38.000 -0.281 0.000 1.028 93 I HN 0.085 nan 8.210 nan 0.000 0.398 94 G N 2.265 111.038 108.800 -0.045 0.000 2.371 94 G HA2 -0.304 3.658 3.960 0.003 0.000 0.299 94 G HA3 -0.304 3.658 3.960 0.003 0.000 0.299 94 G C 0.062 174.941 174.900 -0.035 0.000 1.014 94 G CA 0.285 45.369 45.100 -0.027 0.000 1.097 94 G HN 0.619 nan 8.290 nan 0.000 0.512 95 C N 1.315 120.588 119.300 -0.045 0.000 2.463 95 C HA 0.915 5.377 4.460 0.003 0.000 0.380 95 C C 0.957 175.935 174.990 -0.020 0.000 1.264 95 C CA 0.623 59.616 59.018 -0.041 0.000 2.161 95 C CB 0.329 28.038 27.740 -0.052 0.000 2.515 95 C HN 1.155 nan 8.230 nan 0.000 0.565 96 T N 3.816 118.362 114.554 -0.012 0.000 2.916 96 T HA 0.510 4.862 4.350 0.003 0.000 0.305 96 T C -1.007 173.700 174.700 0.013 0.000 1.119 96 T CA -0.729 61.370 62.100 -0.001 0.000 1.008 96 T CB 1.247 70.111 68.868 -0.008 0.000 1.129 96 T HN 0.548 nan 8.240 nan 0.000 0.480 97 L N 2.360 123.603 121.223 0.034 0.000 2.276 97 L HA 0.620 4.961 4.340 0.003 0.000 0.286 97 L C -0.650 176.282 176.870 0.102 0.000 1.061 97 L CA -0.013 54.875 54.840 0.079 0.000 0.807 97 L CB 0.429 42.547 42.059 0.099 0.000 1.177 97 L HN 0.782 nan 8.230 nan 0.000 0.429 98 N N 4.071 122.837 118.700 0.110 0.000 2.238 98 N HA 0.795 5.536 4.740 0.003 0.000 0.302 98 N C -1.321 174.293 175.510 0.172 0.000 1.072 98 N CA -0.334 52.741 53.050 0.041 0.000 0.792 98 N CB 1.586 40.072 38.487 -0.001 0.000 1.425 98 N HN 0.438 nan 8.380 nan 0.000 0.478 99 F N 0.000 119.930 119.950 -0.033 0.000 2.286 99 F HA 0.000 4.529 4.527 0.004 0.000 0.279 99 F CA 0.000 57.978 58.000 -0.037 0.000 1.383 99 F CB 0.000 38.973 39.000 -0.046 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574