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 2bpy_1_A DATA FIRST_RESID 1 DATA SEQUENCE PQITLWQRPL VTIKIGGQLK EALLDTGADD TVLEEMSLPG 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 0.000 177.306 177.300 0.010 0.000 1.155 1 P CA 0.000 63.114 63.100 0.024 0.000 0.800 1 P CB 0.000 31.716 31.700 0.026 0.000 0.726 2 Q N 1.012 120.820 119.800 0.014 0.000 2.394 2 Q HA 0.588 4.929 4.340 0.003 0.000 0.259 2 Q C -0.970 175.036 176.000 0.011 0.000 1.021 2 Q CA -0.533 55.275 55.803 0.009 0.000 0.805 2 Q CB 0.566 29.312 28.738 0.013 0.000 1.226 2 Q HN 0.356 nan 8.270 nan 0.000 0.476 3 I N 4.156 124.726 120.570 0.000 0.000 2.315 3 I HA 0.241 4.413 4.170 0.003 0.000 0.291 3 I C 0.615 176.721 176.117 -0.017 0.000 1.006 3 I CA -0.568 60.733 61.300 0.001 0.000 1.265 3 I CB 1.480 39.477 38.000 -0.005 0.000 1.387 3 I HN 0.642 nan 8.210 nan 0.000 0.475 4 T N 3.855 118.403 114.554 -0.009 0.000 2.847 4 T HA 0.344 4.696 4.350 0.003 0.000 0.279 4 T C 0.373 175.014 174.700 -0.098 0.000 0.984 4 T CA -0.727 61.323 62.100 -0.083 0.000 0.988 4 T CB 1.564 70.392 68.868 -0.067 0.000 1.040 4 T HN 0.251 nan 8.240 nan 0.000 0.528 5 L N 0.353 121.439 121.223 -0.228 0.000 2.872 5 L HA 0.380 4.722 4.340 0.003 0.000 0.245 5 L C 1.146 177.959 176.870 -0.095 0.000 1.211 5 L CA -0.660 54.088 54.840 -0.154 0.000 1.013 5 L CB -1.595 40.359 42.059 -0.175 0.000 1.326 5 L HN 0.792 nan 8.230 nan 0.000 0.525 6 W N 0.136 121.432 121.300 -0.008 0.000 2.363 6 W HA -0.120 4.542 4.660 0.002 0.000 0.296 6 W C 1.088 177.602 176.519 -0.009 0.000 1.212 6 W CA 0.158 57.498 57.345 -0.008 0.000 1.260 6 W CB 0.179 29.636 29.460 -0.005 0.000 1.131 6 W HN 0.162 nan 8.180 nan 0.000 0.530 7 Q N -0.946 118.985 119.800 0.217 0.000 2.418 7 Q HA 0.373 4.715 4.340 0.003 0.000 0.276 7 Q C -0.274 175.764 176.000 0.065 0.000 1.081 7 Q CA -0.902 54.972 55.803 0.119 0.000 0.864 7 Q CB 0.927 29.725 28.738 0.099 0.000 1.384 7 Q HN -0.139 nan 8.270 nan 0.000 0.467 8 R N 1.974 122.499 120.500 0.041 0.000 2.570 8 R HA 0.119 4.460 4.340 0.003 0.000 0.277 8 R C -1.894 174.416 176.300 0.017 0.000 1.039 8 R CA -1.074 55.038 56.100 0.020 0.000 1.065 8 R CB 0.005 30.313 30.300 0.013 0.000 0.964 8 R HN 0.388 nan 8.270 nan 0.000 0.428 9 P HA 0.053 nan 4.420 nan 0.000 0.244 9 P C -0.793 176.508 177.300 0.001 0.000 1.769 9 P CA -0.011 63.090 63.100 0.002 0.000 1.102 9 P CB 0.241 31.936 31.700 -0.010 0.000 1.937 10 L N 3.631 124.859 121.223 0.007 0.000 2.334 10 L HA 0.451 4.793 4.340 0.003 0.000 0.277 10 L C 0.888 177.762 176.870 0.006 0.000 1.075 10 L CA -0.594 54.249 54.840 0.005 0.000 0.804 10 L CB 1.461 43.524 42.059 0.007 0.000 1.174 10 L HN 0.144 nan 8.230 nan 0.000 0.438 11 V N -0.740 119.176 119.914 0.004 0.000 3.130 11 V HA 0.702 4.823 4.120 0.003 0.000 0.310 11 V C -0.113 175.986 176.094 0.007 0.000 1.158 11 V CA -0.729 61.575 62.300 0.006 0.000 1.029 11 V CB 1.890 33.715 31.823 0.003 0.000 1.057 11 V HN 0.710 nan 8.190 nan 0.000 0.436 12 T N 4.111 118.671 114.554 0.011 0.000 2.806 12 T HA 0.716 5.068 4.350 0.003 0.000 0.290 12 T C -0.039 174.668 174.700 0.012 0.000 0.966 12 T CA 0.041 62.147 62.100 0.010 0.000 1.060 12 T CB 0.590 69.465 68.868 0.011 0.000 0.927 12 T HN 0.969 nan 8.240 nan 0.000 0.485 13 I N -0.293 120.281 120.570 0.007 0.000 2.846 13 I HA 0.746 4.918 4.170 0.003 0.000 0.307 13 I C -0.644 175.475 176.117 0.004 0.000 1.053 13 I CA -1.167 60.138 61.300 0.008 0.000 1.050 13 I CB 2.164 40.166 38.000 0.003 0.000 1.239 13 I HN 0.326 nan 8.210 nan 0.000 0.439 14 K N 5.572 125.975 120.400 0.005 0.000 2.376 14 K HA 0.650 4.971 4.320 0.003 0.000 0.257 14 K C -1.943 174.654 176.600 -0.005 0.000 0.939 14 K CA -0.700 55.587 56.287 -0.000 0.000 0.809 14 K CB 2.252 34.753 32.500 0.002 0.000 1.121 14 K HN 0.867 nan 8.250 nan 0.000 0.425 15 I N 2.564 123.126 120.570 -0.014 0.000 2.610 15 I HA 0.285 4.457 4.170 0.003 0.000 0.289 15 I C 0.329 176.427 176.117 -0.032 0.000 1.163 15 I CA 0.129 61.415 61.300 -0.023 0.000 1.044 15 I CB 1.646 39.629 38.000 -0.029 0.000 1.251 15 I HN 0.903 nan 8.210 nan 0.000 0.424 16 G N 4.681 113.460 108.800 -0.035 0.000 2.283 16 G HA2 -0.124 3.838 3.960 0.003 0.000 0.280 16 G HA3 -0.124 3.838 3.960 0.003 0.000 0.280 16 G C 1.042 175.925 174.900 -0.028 0.000 1.029 16 G CA 0.729 45.806 45.100 -0.039 0.000 0.840 16 G HN 2.023 nan 8.290 nan 0.000 0.505 17 G N -1.755 107.033 108.800 -0.020 0.000 2.336 17 G HA2 -0.260 3.702 3.960 0.003 0.000 0.233 17 G HA3 -0.260 3.702 3.960 0.003 0.000 0.233 17 G C 0.466 175.358 174.900 -0.014 0.000 1.053 17 G CA 0.888 45.979 45.100 -0.015 0.000 0.625 17 G HN 1.246 nan 8.290 nan 0.000 0.511 18 Q N 0.420 120.210 119.800 -0.018 0.000 2.327 18 Q HA 0.656 4.998 4.340 0.003 0.000 0.254 18 Q C 0.098 176.091 176.000 -0.012 0.000 0.952 18 Q CA -0.102 55.692 55.803 -0.016 0.000 0.884 18 Q CB 1.425 30.151 28.738 -0.020 0.000 1.224 18 Q HN 0.437 nan 8.270 nan 0.000 0.422 19 L N 2.688 123.906 121.223 -0.009 0.000 2.295 19 L HA 0.463 4.804 4.340 0.003 0.000 0.285 19 L C -0.234 176.632 176.870 -0.006 0.000 1.035 19 L CA -0.283 54.554 54.840 -0.005 0.000 0.806 19 L CB 0.971 43.029 42.059 -0.002 0.000 1.214 19 L HN 0.517 nan 8.230 nan 0.000 0.426 20 K N 2.351 122.748 120.400 -0.005 0.000 2.480 20 K HA 0.474 4.796 4.320 0.003 0.000 0.258 20 K C -1.196 175.402 176.600 -0.003 0.000 0.990 20 K CA -0.923 55.360 56.287 -0.006 0.000 0.857 20 K CB 2.561 35.055 32.500 -0.010 0.000 1.384 20 K HN 0.416 nan 8.250 nan 0.000 0.446 21 E N 0.714 120.912 120.200 -0.003 0.000 2.216 21 E HA 0.562 4.914 4.350 0.003 0.000 0.279 21 E C -1.278 175.320 176.600 -0.003 0.000 0.997 21 E CA -0.572 55.827 56.400 -0.001 0.000 0.817 21 E CB 1.822 31.522 29.700 -0.000 0.000 1.096 21 E HN 0.592 nan 8.360 nan 0.000 0.393 22 A N 3.681 126.499 122.820 -0.002 0.000 2.572 22 A HA 0.470 4.791 4.320 0.003 0.000 0.295 22 A C -1.343 176.238 177.584 -0.005 0.000 1.072 22 A CA -0.676 51.358 52.037 -0.005 0.000 0.691 22 A CB 1.156 20.153 19.000 -0.005 0.000 1.291 22 A HN 0.605 nan 8.150 nan 0.000 0.404 23 L N 1.958 123.176 121.223 -0.007 0.000 2.290 23 L HA 0.386 4.727 4.340 0.003 0.000 0.284 23 L C -0.757 176.106 176.870 -0.012 0.000 1.078 23 L CA -0.604 54.231 54.840 -0.009 0.000 0.815 23 L CB 0.865 42.918 42.059 -0.010 0.000 1.162 23 L HN 0.660 nan 8.230 nan 0.000 0.435 24 L N 4.684 125.899 121.223 -0.014 0.000 2.363 24 L HA 0.180 4.522 4.340 0.003 0.000 0.286 24 L C -0.363 176.496 176.870 -0.019 0.000 1.106 24 L CA -0.040 54.789 54.840 -0.018 0.000 0.859 24 L CB 0.264 42.310 42.059 -0.022 0.000 1.223 24 L HN 0.500 nan 8.230 nan 0.000 0.446 25 D N 1.895 122.283 120.400 -0.019 0.000 2.460 25 D HA 0.103 4.745 4.640 0.003 0.000 0.232 25 D C 1.267 177.555 176.300 -0.019 0.000 1.079 25 D CA -0.360 53.628 54.000 -0.020 0.000 0.864 25 D CB 1.524 42.312 40.800 -0.021 0.000 1.048 25 D HN 0.549 nan 8.370 nan 0.000 0.523 26 T N -0.133 114.410 114.554 -0.019 0.000 3.035 26 T HA 0.006 4.357 4.350 0.003 0.000 0.268 26 T C 1.749 176.439 174.700 -0.015 0.000 1.109 26 T CA 0.752 62.843 62.100 -0.015 0.000 1.119 26 T CB 0.053 68.914 68.868 -0.011 0.000 0.900 26 T HN 0.300 nan 8.240 nan 0.000 0.503 27 G N 0.932 109.719 108.800 -0.021 0.000 2.623 27 G HA2 0.439 4.401 3.960 0.003 0.000 0.214 27 G HA3 0.439 4.401 3.960 0.003 0.000 0.214 27 G C 0.592 175.477 174.900 -0.025 0.000 1.138 27 G CA 0.076 45.162 45.100 -0.023 0.000 0.794 27 G HN 0.822 nan 8.290 nan 0.000 0.535 28 A N 0.665 123.471 122.820 -0.023 0.000 2.309 28 A HA 0.498 4.820 4.320 0.003 0.000 0.290 28 A C 0.716 178.290 177.584 -0.016 0.000 1.206 28 A CA -0.380 51.642 52.037 -0.024 0.000 0.850 28 A CB 0.628 19.613 19.000 -0.024 0.000 1.118 28 A HN 0.071 nan 8.150 nan 0.000 0.523 29 D N 0.945 121.335 120.400 -0.016 0.000 2.149 29 D HA -0.029 4.612 4.640 0.003 0.000 0.201 29 D C 0.134 176.433 176.300 -0.002 0.000 0.972 29 D CA 1.406 55.402 54.000 -0.006 0.000 0.835 29 D CB 0.206 41.004 40.800 -0.004 0.000 0.966 29 D HN 0.640 nan 8.370 nan 0.000 0.476 30 D N -0.333 120.065 120.400 -0.004 0.000 2.392 30 D HA 0.267 4.908 4.640 0.003 0.000 0.246 30 D C -0.310 175.991 176.300 0.002 0.000 1.013 30 D CA -0.256 53.747 54.000 0.004 0.000 0.993 30 D CB 1.582 42.387 40.800 0.009 0.000 1.219 30 D HN -0.239 nan 8.370 nan 0.000 0.538 31 T N 0.657 115.217 114.554 0.011 0.000 2.749 31 T HA 0.433 4.784 4.350 0.003 0.000 0.287 31 T C -0.206 174.502 174.700 0.014 0.000 0.970 31 T CA -0.529 61.577 62.100 0.009 0.000 0.980 31 T CB 0.951 69.827 68.868 0.014 0.000 0.924 31 T HN 0.057 nan 8.240 nan 0.000 0.456 32 V N 5.032 124.949 119.914 0.005 0.000 2.531 32 V HA 0.597 4.719 4.120 0.003 0.000 0.301 32 V C -0.824 175.271 176.094 0.001 0.000 1.034 32 V CA -0.938 61.365 62.300 0.005 0.000 0.865 32 V CB 1.597 33.416 31.823 -0.006 0.000 0.995 32 V HN 0.565 nan 8.190 nan 0.000 0.424 33 L N 2.942 124.168 121.223 0.005 0.000 2.323 33 L HA 0.575 4.917 4.340 0.003 0.000 0.265 33 L C 0.327 177.192 176.870 -0.009 0.000 1.012 33 L CA -0.530 54.307 54.840 -0.004 0.000 0.820 33 L CB 1.925 43.980 42.059 -0.006 0.000 1.334 33 L HN 0.668 nan 8.230 nan 0.000 0.427 34 E N 1.166 121.358 120.200 -0.014 0.000 2.404 34 E HA 0.067 4.419 4.350 0.003 0.000 0.261 34 E C -0.467 176.119 176.600 -0.023 0.000 1.074 34 E CA -0.504 55.886 56.400 -0.018 0.000 0.917 34 E CB 0.373 30.062 29.700 -0.017 0.000 0.965 34 E HN 0.300 nan 8.360 nan 0.000 0.433 35 E N 2.198 122.382 120.200 -0.026 0.000 2.900 35 E HA -0.108 4.244 4.350 0.003 0.000 0.259 35 E C -0.025 176.554 176.600 -0.036 0.000 0.918 35 E CA 1.128 57.507 56.400 -0.034 0.000 0.960 35 E CB -0.019 29.660 29.700 -0.036 0.000 0.908 35 E HN 0.422 nan 8.360 nan 0.000 0.511 36 M N -0.891 118.682 119.600 -0.045 0.000 2.790 36 M HA 0.328 4.809 4.480 0.003 0.000 0.272 36 M C -1.036 175.219 176.300 -0.076 0.000 1.168 36 M CA -0.978 54.288 55.300 -0.056 0.000 0.829 36 M CB 1.724 34.287 32.600 -0.063 0.000 1.675 36 M HN 0.143 nan 8.290 nan 0.000 0.505 37 S N 1.511 117.163 115.700 -0.079 0.000 2.457 37 S HA 0.827 5.299 4.470 0.003 0.000 0.289 37 S C -0.779 173.714 174.600 -0.178 0.000 1.163 37 S CA -0.724 57.422 58.200 -0.089 0.000 1.078 37 S CB 0.905 64.085 63.200 -0.034 0.000 0.987 37 S HN 0.664 nan 8.310 nan 0.000 0.482 38 L N 3.459 124.478 121.223 -0.340 0.000 2.381 38 L HA 0.607 4.949 4.340 0.003 0.000 0.268 38 L C -2.151 174.552 176.870 -0.278 0.000 0.997 38 L CA -2.338 52.210 54.840 -0.486 0.000 0.818 38 L CB 2.405 43.828 42.059 -1.059 0.000 1.310 38 L HN 0.539 nan 8.230 nan 0.000 0.416 39 P HA 0.409 nan 4.420 nan 0.000 0.274 39 P C -0.034 177.348 177.300 0.137 0.000 1.237 39 P CA 0.231 63.349 63.100 0.030 0.000 0.793 39 P CB 1.394 33.102 31.700 0.012 0.000 0.977 40 G N 0.620 109.532 108.800 0.187 0.000 2.610 40 G HA2 -0.082 3.879 3.960 0.003 0.000 0.304 40 G HA3 -0.082 3.879 3.960 0.003 0.000 0.304 40 G C -0.904 174.168 174.900 0.286 0.000 1.309 40 G CA -0.834 44.393 45.100 0.213 0.000 0.906 40 G HN 0.694 nan 8.290 nan 0.000 0.521 41 R N -0.146 120.455 120.500 0.168 0.000 2.573 41 R HA 0.669 5.010 4.340 0.003 0.000 0.272 41 R C 0.300 176.605 176.300 0.009 0.000 1.009 41 R CA -0.465 55.651 56.100 0.026 0.000 1.059 41 R CB 0.773 31.013 30.300 -0.100 0.000 1.112 41 R HN 0.800 nan 8.270 nan 0.000 0.517 42 W N 0.566 121.735 121.300 -0.219 0.000 2.929 42 W HA 0.657 5.318 4.660 0.003 0.000 0.345 42 W C -0.926 175.457 176.519 -0.226 0.000 1.151 42 W CA -0.976 56.117 57.345 -0.421 0.000 1.111 42 W CB 0.661 29.607 29.460 -0.856 0.000 1.449 42 W HN 0.303 nan 8.180 nan 0.000 0.572 43 K N 1.637 122.103 120.400 0.111 0.000 2.422 43 K HA 0.559 4.881 4.320 0.003 0.000 0.251 43 K C -2.908 173.843 176.600 0.251 0.000 0.933 43 K CA -1.856 54.467 56.287 0.059 0.000 0.798 43 K CB 2.214 34.717 32.500 0.004 0.000 1.238 43 K HN -0.011 nan 8.250 nan 0.000 0.428 44 P HA 0.277 nan 4.420 nan 0.000 0.275 44 P C -1.556 175.815 177.300 0.119 0.000 1.227 44 P CA -0.407 62.833 63.100 0.233 0.000 0.781 44 P CB 0.912 32.738 31.700 0.210 0.000 0.906 45 K N 2.089 122.547 120.400 0.097 0.000 2.551 45 K HA 0.551 4.872 4.320 0.003 0.000 0.269 45 K C -1.419 175.236 176.600 0.092 0.000 0.949 45 K CA -0.683 55.653 56.287 0.082 0.000 0.849 45 K CB 1.356 33.899 32.500 0.072 0.000 1.411 45 K HN 0.325 nan 8.250 nan 0.000 0.432 46 M N 5.137 124.811 119.600 0.123 0.000 2.167 46 M HA 0.418 4.900 4.480 0.003 0.000 0.333 46 M C -0.414 176.060 176.300 0.290 0.000 1.030 46 M CA -0.690 54.733 55.300 0.206 0.000 0.963 46 M CB 0.819 33.535 32.600 0.193 0.000 1.589 46 M HN 0.552 nan 8.290 nan 0.000 0.431 47 I N -0.100 120.594 120.570 0.207 0.000 2.569 47 I HA 1.030 5.201 4.170 0.003 0.000 0.296 47 I C 0.005 175.925 176.117 -0.328 0.000 1.028 47 I CA -0.716 60.595 61.300 0.018 0.000 1.082 47 I CB 2.254 40.239 38.000 -0.026 0.000 1.264 47 I HN 0.624 nan 8.210 nan 0.000 0.429 48 G N 2.049 110.336 108.800 -0.856 0.000 2.714 48 G HA2 0.879 4.841 3.960 0.003 0.000 0.292 48 G HA3 0.879 4.841 3.960 0.003 0.000 0.292 48 G C -0.787 173.727 174.900 -0.642 0.000 1.308 48 G CA -0.570 43.704 45.100 -1.376 0.000 0.964 48 G HN 1.149 nan 8.290 nan 0.000 0.484 49 G N -1.195 107.321 108.800 -0.473 0.000 2.450 49 G HA2 0.536 4.498 3.960 0.003 0.000 0.273 49 G HA3 0.536 4.498 3.960 0.003 0.000 0.273 49 G C -0.875 173.933 174.900 -0.152 0.000 1.221 49 G CA -0.128 44.831 45.100 -0.236 0.000 0.900 49 G HN 1.449 nan 8.290 nan 0.000 0.483 50 I N -0.895 119.621 120.570 -0.091 0.000 2.556 50 I HA 0.587 4.759 4.170 0.003 0.000 0.284 50 I C 1.237 177.328 176.117 -0.044 0.000 1.114 50 I CA 1.341 62.610 61.300 -0.052 0.000 1.418 50 I CB 1.073 39.051 38.000 -0.035 0.000 1.394 50 I HN 2.062 nan 8.210 nan 0.000 0.552 51 G N 2.604 111.393 108.800 -0.019 0.000 2.213 51 G HA2 0.211 4.172 3.960 0.003 0.000 0.226 51 G HA3 0.211 4.172 3.960 0.003 0.000 0.226 51 G C 0.796 175.706 174.900 0.016 0.000 0.992 51 G CA -0.260 44.838 45.100 -0.004 0.000 0.632 51 G HN 2.372 nan 8.290 nan 0.000 0.511 52 G N -1.255 107.549 108.800 0.008 0.000 2.342 52 G HA2 0.384 4.345 3.960 0.003 0.000 0.220 52 G HA3 0.384 4.345 3.960 0.003 0.000 0.220 52 G C -0.621 174.282 174.900 0.006 0.000 1.243 52 G CA -0.140 45.017 45.100 0.095 0.000 1.083 52 G HN 1.110 nan 8.290 nan 0.000 0.500 53 F N 0.733 120.684 119.950 0.000 0.000 2.470 53 F HA 0.821 5.348 4.527 -0.000 0.000 0.329 53 F C 0.984 176.784 175.800 -0.001 0.000 1.072 53 F CA -0.366 57.635 58.000 0.001 0.000 0.989 53 F CB 1.825 40.826 39.000 0.002 0.000 1.193 53 F HN 0.644 nan 8.300 nan 0.000 0.481 54 I N -0.462 120.201 120.570 0.154 0.000 2.828 54 I HA 0.567 4.739 4.170 0.003 0.000 0.302 54 I C -0.991 175.184 176.117 0.097 0.000 1.101 54 I CA -1.182 60.172 61.300 0.091 0.000 1.031 54 I CB 1.982 39.998 38.000 0.028 0.000 1.231 54 I HN 0.227 nan 8.210 nan 0.000 0.427 55 K N 3.944 124.382 120.400 0.062 0.000 2.201 55 K HA 0.608 4.929 4.320 0.003 0.000 0.278 55 K C -0.826 175.781 176.600 0.012 0.000 1.027 55 K CA -0.271 56.045 56.287 0.048 0.000 0.909 55 K CB 1.572 34.092 32.500 0.034 0.000 1.062 55 K HN 0.699 nan 8.250 nan 0.000 0.465 56 V N 1.181 121.101 119.914 0.011 0.000 3.141 56 V HA 0.656 4.778 4.120 0.003 0.000 0.312 56 V C -0.560 175.503 176.094 -0.052 0.000 1.157 56 V CA -1.243 61.043 62.300 -0.024 0.000 1.041 56 V CB 1.935 33.761 31.823 0.004 0.000 1.071 56 V HN 0.660 nan 8.190 nan 0.000 0.441 57 R N 1.616 122.041 120.500 -0.124 0.000 2.295 57 R HA 0.454 4.796 4.340 0.003 0.000 0.324 57 R C -0.711 175.524 176.300 -0.108 0.000 0.968 57 R CA -0.446 55.526 56.100 -0.214 0.000 0.837 57 R CB 1.875 31.774 30.300 -0.669 0.000 1.133 57 R HN 0.893 nan 8.270 nan 0.000 0.450 58 Q N 3.698 123.481 119.800 -0.028 0.000 2.349 58 Q HA 0.156 4.498 4.340 0.003 0.000 0.254 58 Q C -1.359 174.611 176.000 -0.051 0.000 0.980 58 Q CA -0.277 55.532 55.803 0.010 0.000 0.924 58 Q CB 0.584 29.350 28.738 0.047 0.000 1.209 58 Q HN 0.510 nan 8.270 nan 0.000 0.445 59 Y N 2.758 123.126 120.300 0.113 0.000 2.331 59 Y HA 0.275 4.827 4.550 0.003 0.000 0.338 59 Y C -0.027 175.916 175.900 0.072 0.000 0.976 59 Y CA -0.723 57.443 58.100 0.110 0.000 1.137 59 Y CB 1.354 39.866 38.460 0.087 0.000 1.172 59 Y HN 0.568 nan 8.280 nan 0.000 0.478 60 D N 2.602 123.119 120.400 0.195 0.000 2.294 60 D HA 0.152 4.794 4.640 0.003 0.000 0.250 60 D C -0.391 175.977 176.300 0.112 0.000 1.058 60 D CA -0.352 53.722 54.000 0.123 0.000 0.950 60 D CB 1.157 42.005 40.800 0.081 0.000 1.158 60 D HN 0.579 nan 8.370 nan 0.000 0.453 61 Q N 0.065 119.912 119.800 0.078 0.000 2.447 61 Q HA -0.171 4.170 4.340 0.003 0.000 0.348 61 Q C -0.602 175.432 176.000 0.056 0.000 1.421 61 Q CA 0.393 56.232 55.803 0.059 0.000 0.978 61 Q CB -0.800 27.967 28.738 0.049 0.000 1.191 61 Q HN 0.335 nan 8.270 nan 0.000 0.371 62 I N 0.999 121.602 120.570 0.054 0.000 2.437 62 I HA 0.321 4.493 4.170 0.003 0.000 0.298 62 I C 0.396 176.526 176.117 0.021 0.000 0.984 62 I CA -0.788 60.531 61.300 0.032 0.000 1.214 62 I CB 1.409 39.423 38.000 0.024 0.000 1.365 62 I HN 0.310 nan 8.210 nan 0.000 0.469 63 L N 7.326 128.555 121.223 0.011 0.000 2.276 63 L HA 0.558 4.900 4.340 0.003 0.000 0.286 63 L C -0.802 176.071 176.870 0.006 0.000 1.061 63 L CA -0.106 54.741 54.840 0.011 0.000 0.807 63 L CB 1.021 43.085 42.059 0.009 0.000 1.177 63 L HN 0.460 nan 8.230 nan 0.000 0.429 64 I N 4.238 124.815 120.570 0.012 0.000 2.647 64 I HA 0.347 4.519 4.170 0.003 0.000 0.295 64 I C -0.444 175.686 176.117 0.021 0.000 1.078 64 I CA -0.656 60.650 61.300 0.010 0.000 1.048 64 I CB 2.678 40.684 38.000 0.009 0.000 1.239 64 I HN 0.593 nan 8.210 nan 0.000 0.421 65 E N 6.164 126.376 120.200 0.021 0.000 2.092 65 E HA 0.474 4.826 4.350 0.003 0.000 0.271 65 E C -1.212 175.413 176.600 0.041 0.000 0.919 65 E CA -0.562 55.859 56.400 0.035 0.000 0.760 65 E CB 1.168 30.883 29.700 0.025 0.000 1.106 65 E HN 0.424 nan 8.360 nan 0.000 0.408 66 I N 4.239 124.845 120.570 0.059 0.000 2.337 66 I HA 0.164 4.335 4.170 0.003 0.000 0.285 66 I C -0.068 176.104 176.117 0.092 0.000 1.041 66 I CA -0.656 60.672 61.300 0.046 0.000 1.199 66 I CB 0.855 38.862 38.000 0.011 0.000 1.370 66 I HN 0.687 nan 8.210 nan 0.000 0.470 67 C N 5.360 124.711 119.300 0.084 0.000 4.300 67 C HA -0.148 4.313 4.460 0.003 0.000 0.304 67 C C 1.685 176.795 174.990 0.200 0.000 1.367 67 C CA 0.563 59.654 59.018 0.122 0.000 2.032 67 C CB -2.497 25.308 27.740 0.110 0.000 1.285 67 C HN 1.288 nan 8.230 nan 0.000 0.737 68 G N -1.107 107.757 108.800 0.107 0.000 2.304 68 G HA2 -0.273 3.688 3.960 0.003 0.000 0.252 68 G HA3 -0.273 3.688 3.960 0.003 0.000 0.252 68 G C -0.227 174.671 174.900 -0.003 0.000 1.014 68 G CA 0.739 45.857 45.100 0.030 0.000 0.619 68 G HN 0.897 nan 8.290 nan 0.000 0.525 69 H N 1.613 120.684 119.070 0.001 0.000 2.690 69 H HA 0.570 5.128 4.556 0.003 0.000 0.314 69 H C 0.677 176.006 175.328 0.002 0.000 1.069 69 H CA 0.141 56.190 56.048 0.002 0.000 1.436 69 H CB 0.821 30.584 29.762 0.002 0.000 1.462 69 H HN 0.272 nan 8.280 nan 0.000 0.511 70 K N 1.877 122.333 120.400 0.094 0.000 2.185 70 K HA 0.690 5.011 4.320 0.003 0.000 0.271 70 K C -0.533 176.105 176.600 0.063 0.000 1.013 70 K CA -0.595 55.727 56.287 0.059 0.000 0.943 70 K CB 1.226 33.744 32.500 0.030 0.000 0.998 70 K HN 0.699 nan 8.250 nan 0.000 0.468 71 A N 2.935 125.781 122.820 0.044 0.000 2.520 71 A HA 0.575 4.897 4.320 0.003 0.000 0.298 71 A C -1.342 176.259 177.584 0.027 0.000 1.051 71 A CA -0.823 51.236 52.037 0.035 0.000 0.690 71 A CB 1.032 20.051 19.000 0.031 0.000 1.281 71 A HN 0.470 nan 8.150 nan 0.000 0.402 72 I N 0.875 121.461 120.570 0.026 0.000 2.530 72 I HA 0.885 5.057 4.170 0.003 0.000 0.297 72 I C 0.611 176.744 176.117 0.027 0.000 1.011 72 I CA -0.248 61.068 61.300 0.026 0.000 1.107 72 I CB 0.940 38.955 38.000 0.025 0.000 1.285 72 I HN 1.130 nan 8.210 nan 0.000 0.436 73 G N 3.212 112.031 108.800 0.033 0.000 2.320 73 G HA2 0.322 4.283 3.960 0.003 0.000 0.296 73 G HA3 0.322 4.283 3.960 0.003 0.000 0.296 73 G C -1.376 173.554 174.900 0.050 0.000 1.306 73 G CA -0.593 44.529 45.100 0.036 0.000 0.836 73 G HN 0.440 nan 8.290 nan 0.000 0.517 74 T N 0.216 114.802 114.554 0.053 0.000 2.884 74 T HA 0.516 4.868 4.350 0.003 0.000 0.298 74 T C -0.128 174.616 174.700 0.074 0.000 0.998 74 T CA 0.016 62.159 62.100 0.072 0.000 1.124 74 T CB 1.311 70.216 68.868 0.061 0.000 0.931 74 T HN 0.596 nan 8.240 nan 0.000 0.531 75 V N 4.951 124.930 119.914 0.108 0.000 2.588 75 V HA 0.448 4.569 4.120 0.003 0.000 0.304 75 V C -0.338 175.842 176.094 0.143 0.000 1.042 75 V CA -0.877 61.483 62.300 0.100 0.000 0.877 75 V CB 1.735 33.605 31.823 0.079 0.000 0.996 75 V HN 0.705 nan 8.190 nan 0.000 0.425 76 L N 5.081 126.362 121.223 0.096 0.000 2.295 76 L HA 0.687 5.028 4.340 0.003 0.000 0.285 76 L C -0.655 176.261 176.870 0.078 0.000 1.035 76 L CA -0.791 54.102 54.840 0.089 0.000 0.806 76 L CB 1.839 43.927 42.059 0.048 0.000 1.214 76 L HN 0.320 nan 8.230 nan 0.000 0.426 77 V N 2.258 122.226 119.914 0.089 0.000 2.448 77 V HA 0.919 5.041 4.120 0.003 0.000 0.295 77 V C 0.366 176.453 176.094 -0.012 0.000 1.025 77 V CA -0.181 62.149 62.300 0.050 0.000 0.859 77 V CB 1.318 33.207 31.823 0.109 0.000 0.988 77 V HN 1.001 nan 8.190 nan 0.000 0.431 78 G N 5.097 113.885 108.800 -0.020 0.000 2.489 78 G HA2 0.464 4.426 3.960 0.003 0.000 0.305 78 G HA3 0.464 4.426 3.960 0.003 0.000 0.305 78 G C -3.082 171.803 174.900 -0.025 0.000 1.311 78 G CA -0.546 44.534 45.100 -0.034 0.000 0.813 78 G HN 0.385 nan 8.290 nan 0.000 0.480 79 P HA 0.174 nan 4.420 nan 0.000 0.232 79 P C 0.123 177.414 177.300 -0.014 0.000 1.738 79 P CA 0.399 63.489 63.100 -0.017 0.000 0.948 79 P CB -0.149 31.544 31.700 -0.013 0.000 1.943 80 T N 1.984 116.528 114.554 -0.016 0.000 2.882 80 T HA 0.304 4.656 4.350 0.003 0.000 0.287 80 T C -1.055 173.636 174.700 -0.015 0.000 0.992 80 T CA -2.027 60.062 62.100 -0.017 0.000 1.076 80 T CB 0.814 69.672 68.868 -0.018 0.000 0.961 80 T HN 0.078 nan 8.240 nan 0.000 0.490 81 P HA 0.123 nan 4.420 nan 0.000 0.229 81 P C 0.190 177.483 177.300 -0.012 0.000 1.160 81 P CA 0.392 63.485 63.100 -0.013 0.000 0.777 81 P CB 0.274 31.966 31.700 -0.012 0.000 0.814 82 V N -0.159 119.747 119.914 -0.013 0.000 3.087 82 V HA 0.378 4.499 4.120 0.003 0.000 0.306 82 V C -1.444 174.643 176.094 -0.012 0.000 1.187 82 V CA -1.122 61.172 62.300 -0.011 0.000 0.999 82 V CB 2.315 34.131 31.823 -0.011 0.000 1.049 82 V HN -0.176 nan 8.190 nan 0.000 0.431 83 N N 4.122 122.815 118.700 -0.010 0.000 2.470 83 N HA 0.459 5.201 4.740 0.003 0.000 0.268 83 N C -0.544 174.960 175.510 -0.010 0.000 1.136 83 N CA 0.130 53.174 53.050 -0.010 0.000 0.961 83 N CB 1.147 39.629 38.487 -0.009 0.000 1.067 83 N HN 0.736 nan 8.380 nan 0.000 0.468 84 I N -0.393 120.171 120.570 -0.010 0.000 2.545 84 I HA 0.500 4.671 4.170 0.003 0.000 0.292 84 I C -0.858 175.254 176.117 -0.009 0.000 1.040 84 I CA -0.690 60.603 61.300 -0.011 0.000 1.068 84 I CB 1.463 39.454 38.000 -0.016 0.000 1.251 84 I HN 0.147 nan 8.210 nan 0.000 0.424 85 I N 5.785 126.349 120.570 -0.010 0.000 2.328 85 I HA 0.540 4.712 4.170 0.003 0.000 0.287 85 I C 0.902 177.013 176.117 -0.010 0.000 1.012 85 I CA -0.067 61.228 61.300 -0.008 0.000 1.195 85 I CB 0.445 38.438 38.000 -0.010 0.000 1.350 85 I HN 0.927 nan 8.210 nan 0.000 0.464 86 G N 5.628 114.424 108.800 -0.007 0.000 2.537 86 G HA2 0.348 4.309 3.960 0.003 0.000 0.297 86 G HA3 0.348 4.309 3.960 0.003 0.000 0.297 86 G C 0.937 175.834 174.900 -0.007 0.000 1.310 86 G CA -0.496 44.599 45.100 -0.008 0.000 1.027 86 G HN 0.571 nan 8.290 nan 0.000 0.505 87 R N 0.160 120.656 120.500 -0.006 0.000 2.117 87 R HA -0.161 4.180 4.340 0.003 0.000 0.243 87 R C 2.443 178.743 176.300 -0.001 0.000 1.143 87 R CA 1.595 57.692 56.100 -0.005 0.000 0.968 87 R CB -0.250 30.048 30.300 -0.003 0.000 0.863 87 R HN 0.725 nan 8.270 nan 0.000 0.444 88 N N 1.205 119.907 118.700 0.003 0.000 2.205 88 N HA -0.201 4.540 4.740 0.003 0.000 0.186 88 N C 1.562 177.076 175.510 0.008 0.000 1.015 88 N CA 1.534 54.589 53.050 0.008 0.000 0.862 88 N CB -0.282 38.213 38.487 0.014 0.000 0.986 88 N HN 0.308 nan 8.380 nan 0.000 0.429 89 L N -0.294 120.932 121.223 0.004 0.000 2.470 89 L HA 0.224 4.565 4.340 0.003 0.000 0.219 89 L C 2.437 179.302 176.870 -0.008 0.000 1.071 89 L CA -0.018 54.824 54.840 0.003 0.000 0.850 89 L CB -0.092 41.970 42.059 0.005 0.000 1.040 89 L HN -0.000 nan 8.230 nan 0.000 0.475 90 L N 0.142 121.357 121.223 -0.013 0.000 2.083 90 L HA -0.186 4.156 4.340 0.003 0.000 0.209 90 L C 2.799 179.653 176.870 -0.026 0.000 1.083 90 L CA 1.923 56.748 54.840 -0.026 0.000 0.752 90 L CB -0.836 41.209 42.059 -0.023 0.000 0.899 90 L HN 0.446 nan 8.230 nan 0.000 0.433 91 T N -3.734 110.812 114.554 -0.013 0.000 2.788 91 T HA -0.200 4.151 4.350 0.003 0.000 0.268 91 T C 1.814 176.511 174.700 -0.006 0.000 1.044 91 T CA 0.740 62.835 62.100 -0.009 0.000 1.139 91 T CB -0.239 68.628 68.868 -0.002 0.000 0.867 91 T HN 0.234 nan 8.240 nan 0.000 0.454 92 Q N 1.432 121.231 119.800 -0.002 0.000 2.226 92 Q HA 0.072 4.414 4.340 0.003 0.000 0.204 92 Q C 2.382 178.389 176.000 0.012 0.000 0.975 92 Q CA 1.135 56.944 55.803 0.009 0.000 0.866 92 Q CB -0.510 28.238 28.738 0.016 0.000 0.915 92 Q HN 0.910 nan 8.270 nan 0.000 0.440 93 I N -4.293 116.265 120.570 -0.020 0.000 3.875 93 I HA 0.390 4.562 4.170 0.003 0.000 0.329 93 I C 0.766 176.829 176.117 -0.089 0.000 1.295 93 I CA 0.475 61.736 61.300 -0.065 0.000 1.129 93 I CB -0.026 37.867 38.000 -0.178 0.000 1.008 93 I HN 0.100 nan 8.210 nan 0.000 0.413 94 G N 1.561 110.337 108.800 -0.041 0.000 2.198 94 G HA2 -0.302 3.660 3.960 0.003 0.000 0.257 94 G HA3 -0.302 3.660 3.960 0.003 0.000 0.257 94 G C 0.179 175.050 174.900 -0.048 0.000 1.042 94 G CA 0.094 45.175 45.100 -0.031 0.000 0.791 94 G HN 0.590 nan 8.290 nan 0.000 0.502 95 C N 1.967 121.233 119.300 -0.057 0.000 2.585 95 C HA 0.789 5.250 4.460 0.003 0.000 0.406 95 C C 1.184 176.156 174.990 -0.030 0.000 1.312 95 C CA 0.743 59.729 59.018 -0.052 0.000 1.924 95 C CB -0.508 27.198 27.740 -0.058 0.000 2.578 95 C HN 1.061 nan 8.230 nan 0.000 0.580 96 T N 4.462 119.002 114.554 -0.024 0.000 2.906 96 T HA 0.626 4.978 4.350 0.003 0.000 0.295 96 T C -0.991 173.709 174.700 -0.001 0.000 1.075 96 T CA -0.883 61.209 62.100 -0.012 0.000 1.005 96 T CB 1.359 70.217 68.868 -0.017 0.000 1.136 96 T HN 0.447 nan 8.240 nan 0.000 0.498 97 L N 2.428 123.661 121.223 0.018 0.000 2.282 97 L HA 0.574 4.916 4.340 0.003 0.000 0.288 97 L C -0.591 176.319 176.870 0.066 0.000 1.033 97 L CA -0.510 54.364 54.840 0.056 0.000 0.807 97 L CB 0.836 42.948 42.059 0.088 0.000 1.209 97 L HN 0.735 nan 8.230 nan 0.000 0.423 98 N N 5.142 123.893 118.700 0.085 0.000 2.238 98 N HA 0.691 5.432 4.740 0.003 0.000 0.302 98 N C -1.190 174.416 175.510 0.161 0.000 1.072 98 N CA -0.178 52.891 53.050 0.032 0.000 0.792 98 N CB 2.654 41.135 38.487 -0.009 0.000 1.425 98 N HN 0.486 nan 8.380 nan 0.000 0.478 99 F N 0.000 119.927 119.950 -0.038 0.000 2.286 99 F HA 0.000 4.529 4.527 0.003 0.000 0.279 99 F CA 0.000 57.975 58.000 -0.042 0.000 1.383 99 F CB 0.000 38.970 39.000 -0.050 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574