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 1npa_1_B 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 0.000 177.312 177.300 0.019 0.000 1.155 1 P CA 0.000 63.119 63.100 0.031 0.000 0.800 1 P CB 0.000 31.719 31.700 0.032 0.000 0.726 2 Q N 0.866 120.681 119.800 0.025 0.000 2.333 2 Q HA 0.635 4.985 4.340 0.016 0.000 0.268 2 Q C -1.111 174.906 176.000 0.029 0.000 1.007 2 Q CA -0.699 55.118 55.803 0.025 0.000 0.810 2 Q CB 1.179 29.937 28.738 0.033 0.000 1.264 2 Q HN 0.403 nan 8.270 nan 0.000 0.452 3 I N 4.088 124.669 120.570 0.018 0.000 2.339 3 I HA 0.265 4.445 4.170 0.016 0.000 0.290 3 I C 0.493 176.618 176.117 0.012 0.000 0.994 3 I CA -0.689 60.623 61.300 0.018 0.000 1.191 3 I CB 1.677 39.678 38.000 0.001 0.000 1.343 3 I HN 0.673 nan 8.210 nan 0.000 0.458 4 T N 3.665 118.244 114.554 0.041 0.000 2.847 4 T HA 0.489 4.849 4.350 0.016 0.000 0.279 4 T C 0.468 175.125 174.700 -0.071 0.000 0.984 4 T CA -0.676 61.430 62.100 0.010 0.000 0.988 4 T CB 1.439 70.422 68.868 0.190 0.000 1.040 4 T HN 0.470 nan 8.240 nan 0.000 0.528 5 L N -0.134 120.925 121.223 -0.273 0.000 2.872 5 L HA 0.329 4.678 4.340 0.016 0.000 0.245 5 L C 1.002 177.688 176.870 -0.307 0.000 1.211 5 L CA -0.565 54.113 54.840 -0.269 0.000 1.013 5 L CB -0.357 41.531 42.059 -0.284 0.000 1.326 5 L HN 0.757 nan 8.230 nan 0.000 0.525 6 W N 1.191 122.484 121.300 -0.011 0.000 2.425 6 W HA -0.069 4.600 4.660 0.016 0.000 0.277 6 W C 1.322 177.834 176.519 -0.011 0.000 1.231 6 W CA 0.172 57.510 57.345 -0.011 0.000 1.248 6 W CB 0.132 29.587 29.460 -0.008 0.000 1.117 6 W HN 0.299 nan 8.180 nan 0.000 0.568 7 Q N -0.859 119.033 119.800 0.153 0.000 2.528 7 Q HA 0.499 4.849 4.340 0.016 0.000 0.289 7 Q C -0.365 175.653 176.000 0.030 0.000 1.091 7 Q CA -1.189 54.666 55.803 0.088 0.000 0.797 7 Q CB 0.999 29.791 28.738 0.090 0.000 1.466 7 Q HN -0.125 nan 8.270 nan 0.000 0.436 8 R N 1.460 121.970 120.500 0.016 0.000 2.538 8 R HA 0.100 4.450 4.340 0.016 0.000 0.282 8 R C -1.858 174.440 176.300 -0.003 0.000 1.009 8 R CA -1.034 55.064 56.100 -0.004 0.000 1.063 8 R CB 0.060 30.357 30.300 -0.004 0.000 0.945 8 R HN 0.492 nan 8.270 nan 0.000 0.414 9 P HA 0.062 nan 4.420 nan 0.000 0.237 9 P C -0.726 176.567 177.300 -0.012 0.000 1.788 9 P CA 0.204 63.296 63.100 -0.015 0.000 1.061 9 P CB 0.058 31.741 31.700 -0.028 0.000 1.967 10 L N 2.818 124.038 121.223 -0.004 0.000 2.312 10 L HA 0.485 4.834 4.340 0.016 0.000 0.281 10 L C 0.807 177.676 176.870 -0.001 0.000 1.070 10 L CA -0.774 54.063 54.840 -0.004 0.000 0.805 10 L CB 1.634 43.692 42.059 -0.001 0.000 1.174 10 L HN 0.112 nan 8.230 nan 0.000 0.434 11 V N -0.925 118.987 119.914 -0.003 0.000 3.102 11 V HA 0.751 4.881 4.120 0.016 0.000 0.312 11 V C -0.166 175.929 176.094 0.002 0.000 1.135 11 V CA -0.692 61.608 62.300 0.000 0.000 1.022 11 V CB 1.895 33.716 31.823 -0.004 0.000 1.056 11 V HN 0.763 nan 8.190 nan 0.000 0.436 12 T N 1.229 115.787 114.554 0.007 0.000 2.837 12 T HA 0.786 5.145 4.350 0.016 0.000 0.285 12 T C -0.232 174.473 174.700 0.008 0.000 0.984 12 T CA -0.405 61.699 62.100 0.005 0.000 1.049 12 T CB 0.970 69.843 68.868 0.007 0.000 0.947 12 T HN 1.333 nan 8.240 nan 0.000 0.472 13 I N -0.514 120.058 120.570 0.004 0.000 2.797 13 I HA 0.731 4.911 4.170 0.016 0.000 0.307 13 I C -0.522 175.596 176.117 0.002 0.000 1.033 13 I CA -1.395 59.908 61.300 0.005 0.000 1.071 13 I CB 2.158 40.158 38.000 0.000 0.000 1.255 13 I HN 0.611 nan 8.210 nan 0.000 0.445 14 K N 5.055 125.458 120.400 0.004 0.000 2.358 14 K HA 0.691 5.021 4.320 0.016 0.000 0.260 14 K C -1.790 174.807 176.600 -0.005 0.000 0.956 14 K CA -0.661 55.625 56.287 -0.001 0.000 0.834 14 K CB 1.933 34.435 32.500 0.003 0.000 1.102 14 K HN 0.826 nan 8.250 nan 0.000 0.431 15 I N 2.796 123.358 120.570 -0.014 0.000 2.571 15 I HA 0.327 4.507 4.170 0.016 0.000 0.289 15 I C 0.190 176.291 176.117 -0.028 0.000 1.115 15 I CA 0.095 61.382 61.300 -0.022 0.000 1.045 15 I CB 1.786 39.767 38.000 -0.031 0.000 1.238 15 I HN 0.884 nan 8.210 nan 0.000 0.424 16 G N 4.642 113.426 108.800 -0.027 0.000 2.273 16 G HA2 -0.111 3.859 3.960 0.016 0.000 0.280 16 G HA3 -0.111 3.859 3.960 0.016 0.000 0.280 16 G C 1.013 175.900 174.900 -0.020 0.000 1.047 16 G CA 0.437 45.520 45.100 -0.029 0.000 0.869 16 G HN 2.029 nan 8.290 nan 0.000 0.502 17 G N -1.703 107.089 108.800 -0.014 0.000 2.184 17 G HA2 -0.117 3.852 3.960 0.016 0.000 0.264 17 G HA3 -0.117 3.852 3.960 0.016 0.000 0.264 17 G C 0.336 175.229 174.900 -0.011 0.000 0.975 17 G CA 1.608 46.702 45.100 -0.011 0.000 0.642 17 G HN 2.025 nan 8.290 nan 0.000 0.536 18 Q N -0.357 119.435 119.800 -0.014 0.000 2.413 18 Q HA 0.798 5.147 4.340 0.016 0.000 0.276 18 Q C -0.376 175.616 176.000 -0.012 0.000 1.099 18 Q CA -1.257 54.538 55.803 -0.013 0.000 0.814 18 Q CB 1.912 30.640 28.738 -0.016 0.000 1.379 18 Q HN 0.280 nan 8.270 nan 0.000 0.436 19 L N 1.347 122.564 121.223 -0.009 0.000 2.350 19 L HA 0.565 4.915 4.340 0.016 0.000 0.275 19 L C -0.133 176.731 176.870 -0.010 0.000 1.099 19 L CA -0.427 54.409 54.840 -0.007 0.000 0.808 19 L CB 0.918 42.975 42.059 -0.003 0.000 1.149 19 L HN 0.642 nan 8.230 nan 0.000 0.442 20 K N 1.298 121.692 120.400 -0.009 0.000 2.533 20 K HA 0.433 4.762 4.320 0.016 0.000 0.272 20 K C -1.417 175.178 176.600 -0.008 0.000 0.985 20 K CA -0.870 55.410 56.287 -0.011 0.000 0.876 20 K CB 2.677 35.167 32.500 -0.017 0.000 1.452 20 K HN 0.427 nan 8.250 nan 0.000 0.439 21 E N 0.559 120.754 120.200 -0.009 0.000 2.179 21 E HA 0.645 5.005 4.350 0.016 0.000 0.275 21 E C -1.606 174.988 176.600 -0.010 0.000 0.945 21 E CA -0.577 55.819 56.400 -0.007 0.000 0.792 21 E CB 1.629 31.325 29.700 -0.006 0.000 1.125 21 E HN 0.595 nan 8.360 nan 0.000 0.397 22 A N 3.310 126.125 122.820 -0.009 0.000 2.515 22 A HA 0.632 4.961 4.320 0.016 0.000 0.296 22 A C -1.845 175.731 177.584 -0.013 0.000 1.094 22 A CA -0.738 51.292 52.037 -0.012 0.000 0.718 22 A CB 1.249 20.241 19.000 -0.012 0.000 1.307 22 A HN 0.533 nan 8.150 nan 0.000 0.408 23 L N 1.105 122.318 121.223 -0.016 0.000 2.307 23 L HA 0.563 4.913 4.340 0.016 0.000 0.284 23 L C -0.824 176.033 176.870 -0.022 0.000 1.023 23 L CA -0.346 54.483 54.840 -0.019 0.000 0.810 23 L CB 1.071 43.117 42.059 -0.020 0.000 1.231 23 L HN 0.602 nan 8.230 nan 0.000 0.423 24 L N 4.998 126.206 121.223 -0.024 0.000 2.385 24 L HA 0.257 4.607 4.340 0.016 0.000 0.281 24 L C -0.225 176.626 176.870 -0.031 0.000 1.106 24 L CA 0.117 54.940 54.840 -0.028 0.000 0.856 24 L CB 0.212 42.252 42.059 -0.032 0.000 1.186 24 L HN 0.588 nan 8.230 nan 0.000 0.453 25 D N 2.533 122.916 120.400 -0.029 0.000 2.464 25 D HA 0.087 4.736 4.640 0.016 0.000 0.243 25 D C 1.187 177.470 176.300 -0.029 0.000 1.104 25 D CA -0.194 53.787 54.000 -0.031 0.000 0.883 25 D CB 1.529 42.312 40.800 -0.029 0.000 1.050 25 D HN 0.614 nan 8.370 nan 0.000 0.524 26 T N -0.416 114.119 114.554 -0.031 0.000 3.072 26 T HA -0.004 4.355 4.350 0.016 0.000 0.266 26 T C 1.662 176.347 174.700 -0.025 0.000 1.127 26 T CA 0.664 62.749 62.100 -0.025 0.000 1.107 26 T CB 0.170 69.024 68.868 -0.024 0.000 0.910 26 T HN 0.284 nan 8.240 nan 0.000 0.513 27 G N 0.644 109.425 108.800 -0.031 0.000 2.880 27 G HA2 0.486 4.456 3.960 0.016 0.000 0.209 27 G HA3 0.486 4.456 3.960 0.016 0.000 0.209 27 G C 0.486 175.367 174.900 -0.031 0.000 1.157 27 G CA 0.041 45.122 45.100 -0.033 0.000 0.779 27 G HN 0.808 nan 8.290 nan 0.000 0.539 28 A N 0.537 123.340 122.820 -0.028 0.000 2.260 28 A HA 0.523 4.853 4.320 0.016 0.000 0.314 28 A C 0.703 178.277 177.584 -0.016 0.000 1.257 28 A CA -0.471 51.550 52.037 -0.026 0.000 0.871 28 A CB 0.799 19.783 19.000 -0.026 0.000 1.166 28 A HN 0.048 nan 8.150 nan 0.000 0.522 29 D N 1.005 121.397 120.400 -0.013 0.000 2.117 29 D HA -0.055 4.594 4.640 0.016 0.000 0.198 29 D C 0.042 176.343 176.300 0.002 0.000 0.982 29 D CA 1.502 55.500 54.000 -0.003 0.000 0.828 29 D CB 0.231 41.032 40.800 0.002 0.000 0.967 29 D HN 0.612 nan 8.370 nan 0.000 0.464 30 D N -0.447 119.954 120.400 0.002 0.000 2.392 30 D HA 0.268 4.918 4.640 0.016 0.000 0.246 30 D C -0.287 176.015 176.300 0.004 0.000 1.013 30 D CA -0.273 53.733 54.000 0.009 0.000 0.993 30 D CB 1.414 42.225 40.800 0.017 0.000 1.219 30 D HN -0.262 nan 8.370 nan 0.000 0.538 31 T N 0.553 115.114 114.554 0.011 0.000 2.749 31 T HA 0.461 4.821 4.350 0.016 0.000 0.287 31 T C -0.215 174.492 174.700 0.012 0.000 0.970 31 T CA -0.499 61.605 62.100 0.008 0.000 0.980 31 T CB 0.838 69.713 68.868 0.011 0.000 0.924 31 T HN 0.030 nan 8.240 nan 0.000 0.456 32 V N 5.404 125.319 119.914 0.002 0.000 2.588 32 V HA 0.564 4.694 4.120 0.016 0.000 0.304 32 V C -0.355 175.734 176.094 -0.009 0.000 1.042 32 V CA -0.898 61.403 62.300 0.001 0.000 0.877 32 V CB 1.637 33.457 31.823 -0.006 0.000 0.996 32 V HN 0.725 nan 8.190 nan 0.000 0.425 33 L N 2.555 123.771 121.223 -0.012 0.000 2.319 33 L HA 0.624 4.974 4.340 0.016 0.000 0.267 33 L C 0.270 177.122 176.870 -0.030 0.000 1.011 33 L CA -0.858 53.968 54.840 -0.024 0.000 0.818 33 L CB 2.223 44.262 42.059 -0.033 0.000 1.316 33 L HN 0.594 nan 8.230 nan 0.000 0.432 34 E N 0.330 120.510 120.200 -0.033 0.000 2.409 34 E HA 0.024 4.383 4.350 0.016 0.000 0.257 34 E C -0.498 176.073 176.600 -0.048 0.000 1.150 34 E CA -0.404 55.974 56.400 -0.036 0.000 0.942 34 E CB 0.505 30.186 29.700 -0.032 0.000 0.979 34 E HN 0.338 nan 8.360 nan 0.000 0.447 35 E N 2.215 122.386 120.200 -0.049 0.000 2.765 35 E HA -0.060 4.299 4.350 0.016 0.000 0.256 35 E C -0.708 175.851 176.600 -0.067 0.000 0.935 35 E CA 0.940 57.303 56.400 -0.061 0.000 0.954 35 E CB -0.015 29.654 29.700 -0.053 0.000 0.908 35 E HN 0.462 nan 8.360 nan 0.000 0.500 36 M N 1.057 120.603 119.600 -0.091 0.000 2.895 36 M HA 0.408 4.897 4.480 0.016 0.000 0.271 36 M C -1.299 174.919 176.300 -0.137 0.000 1.174 36 M CA -0.827 54.414 55.300 -0.098 0.000 0.816 36 M CB 1.420 33.961 32.600 -0.099 0.000 1.647 36 M HN 0.102 nan 8.290 nan 0.000 0.506 37 S N 1.883 117.510 115.700 -0.121 0.000 2.452 37 S HA 0.748 5.227 4.470 0.016 0.000 0.284 37 S C -0.682 173.798 174.600 -0.201 0.000 1.171 37 S CA -0.697 57.423 58.200 -0.132 0.000 1.064 37 S CB 0.429 63.591 63.200 -0.063 0.000 0.967 37 S HN 0.477 nan 8.310 nan 0.000 0.484 38 L N 4.582 125.596 121.223 -0.349 0.000 2.354 38 L HA 0.596 4.945 4.340 0.016 0.000 0.269 38 L C -2.009 174.753 176.870 -0.180 0.000 1.005 38 L CA -2.244 52.335 54.840 -0.434 0.000 0.819 38 L CB 1.849 43.305 42.059 -1.004 0.000 1.311 38 L HN 0.405 nan 8.230 nan 0.000 0.423 39 P HA 0.383 nan 4.420 nan 0.000 0.278 39 P C 0.003 177.433 177.300 0.216 0.000 1.238 39 P CA 0.260 63.411 63.100 0.086 0.000 0.794 39 P CB 1.493 33.222 31.700 0.048 0.000 0.955 40 G N 1.888 110.809 108.800 0.203 0.000 2.660 40 G HA2 -0.144 3.826 3.960 0.016 0.000 0.215 40 G HA3 -0.144 3.826 3.960 0.016 0.000 0.215 40 G C -0.613 174.431 174.900 0.239 0.000 1.345 40 G CA -0.782 44.436 45.100 0.197 0.000 0.877 40 G HN 0.736 nan 8.290 nan 0.000 0.549 41 R N -0.335 120.241 120.500 0.127 0.000 2.546 41 R HA 0.620 4.970 4.340 0.016 0.000 0.266 41 R C 0.152 176.435 176.300 -0.029 0.000 1.086 41 R CA 0.123 56.237 56.100 0.024 0.000 1.160 41 R CB 0.999 31.253 30.300 -0.077 0.000 1.138 41 R HN 0.818 nan 8.270 nan 0.000 0.567 42 W N 0.190 121.307 121.300 -0.305 0.000 3.033 42 W HA 0.509 5.173 4.660 0.007 0.000 0.336 42 W C -1.276 175.082 176.519 -0.268 0.000 1.173 42 W CA -1.092 55.933 57.345 -0.532 0.000 1.185 42 W CB 0.808 29.724 29.460 -0.907 0.000 1.425 42 W HN 0.535 nan 8.180 nan 0.000 0.536 43 K N 1.693 122.114 120.400 0.035 0.000 2.395 43 K HA 0.661 4.990 4.320 0.016 0.000 0.247 43 K C -2.781 173.945 176.600 0.209 0.000 0.973 43 K CA -1.883 54.381 56.287 -0.038 0.000 0.828 43 K CB 2.520 34.985 32.500 -0.057 0.000 1.272 43 K HN 0.048 nan 8.250 nan 0.000 0.439 44 P HA 0.162 nan 4.420 nan 0.000 0.274 44 P C -1.357 176.023 177.300 0.133 0.000 1.231 44 P CA -0.360 62.881 63.100 0.234 0.000 0.790 44 P CB 1.038 32.842 31.700 0.173 0.000 0.951 45 K N 2.162 122.638 120.400 0.127 0.000 2.565 45 K HA 0.440 4.769 4.320 0.016 0.000 0.251 45 K C -1.084 175.578 176.600 0.103 0.000 0.956 45 K CA -0.303 56.042 56.287 0.096 0.000 0.809 45 K CB 1.185 33.736 32.500 0.085 0.000 1.267 45 K HN 0.294 nan 8.250 nan 0.000 0.438 46 M N 6.102 125.773 119.600 0.117 0.000 2.180 46 M HA 0.466 4.956 4.480 0.016 0.000 0.350 46 M C -0.316 176.128 176.300 0.240 0.000 1.125 46 M CA -0.770 54.637 55.300 0.178 0.000 1.031 46 M CB 0.827 33.520 32.600 0.156 0.000 1.623 46 M HN 0.702 nan 8.290 nan 0.000 0.451 47 I N -0.237 120.464 120.570 0.218 0.000 2.608 47 I HA 0.887 5.066 4.170 0.016 0.000 0.295 47 I C -0.049 175.982 176.117 -0.144 0.000 1.049 47 I CA -0.858 60.499 61.300 0.095 0.000 1.063 47 I CB 2.154 40.166 38.000 0.020 0.000 1.248 47 I HN 0.634 nan 8.210 nan 0.000 0.424 48 G N 2.849 111.352 108.800 -0.495 0.000 2.356 48 G HA2 0.686 4.655 3.960 0.016 0.000 0.322 48 G HA3 0.686 4.655 3.960 0.016 0.000 0.322 48 G C -0.356 174.232 174.900 -0.520 0.000 1.125 48 G CA -0.426 43.987 45.100 -1.146 0.000 0.885 48 G HN 1.059 nan 8.290 nan 0.000 0.467 49 G N 0.162 108.705 108.800 -0.427 0.000 3.257 49 G HA2 0.425 4.395 3.960 0.016 0.000 0.205 49 G HA3 0.425 4.395 3.960 0.016 0.000 0.205 49 G C 0.716 175.503 174.900 -0.189 0.000 1.234 49 G CA -0.490 44.473 45.100 -0.229 0.000 0.918 49 G HN 0.384 nan 8.290 nan 0.000 0.602 50 I N 0.992 121.491 120.570 -0.118 0.000 2.252 50 I HA -0.005 4.175 4.170 0.016 0.000 0.245 50 I C 2.564 178.640 176.117 -0.068 0.000 1.102 50 I CA 1.804 63.055 61.300 -0.082 0.000 1.385 50 I CB -0.747 37.218 38.000 -0.058 0.000 1.064 50 I HN 0.509 nan 8.210 nan 0.000 0.414 51 G N -0.439 108.321 108.800 -0.067 0.000 3.284 51 G HA2 0.456 4.426 3.960 0.016 0.000 0.236 51 G HA3 0.456 4.426 3.960 0.016 0.000 0.236 51 G C 0.718 175.600 174.900 -0.031 0.000 1.158 51 G CA 0.545 45.622 45.100 -0.039 0.000 0.774 51 G HN 0.635 nan 8.290 nan 0.000 0.545 52 G N -0.653 108.098 108.800 -0.082 0.000 2.318 52 G HA2 0.064 4.033 3.960 0.016 0.000 0.367 52 G HA3 0.064 4.033 3.960 0.016 0.000 0.367 52 G C -0.833 173.951 174.900 -0.194 0.000 1.260 52 G CA -1.126 43.948 45.100 -0.045 0.000 1.055 52 G HN 0.175 nan 8.290 nan 0.000 0.484 53 F N 0.801 120.752 119.950 0.002 0.000 2.399 53 F HA 0.783 5.318 4.527 0.013 0.000 0.328 53 F C 1.175 176.977 175.800 0.004 0.000 1.084 53 F CA -0.026 57.976 58.000 0.004 0.000 1.053 53 F CB 1.591 40.595 39.000 0.006 0.000 1.209 53 F HN 0.632 nan 8.300 nan 0.000 0.502 54 I N -0.880 119.785 120.570 0.158 0.000 2.969 54 I HA 0.580 4.760 4.170 0.016 0.000 0.307 54 I C -1.318 174.864 176.117 0.109 0.000 1.149 54 I CA -1.203 60.155 61.300 0.096 0.000 1.008 54 I CB 2.179 40.199 38.000 0.033 0.000 1.232 54 I HN 0.238 nan 8.210 nan 0.000 0.435 55 K N 3.443 123.888 120.400 0.076 0.000 2.235 55 K HA 0.668 4.998 4.320 0.016 0.000 0.266 55 K C -0.873 175.749 176.600 0.036 0.000 0.980 55 K CA -0.402 55.929 56.287 0.073 0.000 0.849 55 K CB 1.870 34.413 32.500 0.072 0.000 1.098 55 K HN 0.692 nan 8.250 nan 0.000 0.445 56 V N 0.861 120.798 119.914 0.037 0.000 3.155 56 V HA 0.666 4.796 4.120 0.016 0.000 0.313 56 V C -0.407 175.676 176.094 -0.019 0.000 1.162 56 V CA -1.267 61.028 62.300 -0.007 0.000 1.048 56 V CB 1.848 33.678 31.823 0.012 0.000 1.092 56 V HN 0.644 nan 8.190 nan 0.000 0.447 57 R N 1.017 121.455 120.500 -0.104 0.000 2.393 57 R HA 0.531 4.880 4.340 0.016 0.000 0.310 57 R C -0.762 175.539 176.300 0.002 0.000 0.968 57 R CA -0.476 55.531 56.100 -0.155 0.000 0.867 57 R CB 1.859 31.749 30.300 -0.684 0.000 1.124 57 R HN 0.873 nan 8.270 nan 0.000 0.450 58 Q N 2.929 122.752 119.800 0.038 0.000 2.290 58 Q HA 0.257 4.607 4.340 0.016 0.000 0.259 58 Q C -1.528 174.428 176.000 -0.073 0.000 0.941 58 Q CA -0.523 55.308 55.803 0.047 0.000 0.912 58 Q CB 0.899 29.676 28.738 0.065 0.000 1.244 58 Q HN 0.523 nan 8.270 nan 0.000 0.441 59 Y N 2.240 122.599 120.300 0.098 0.000 2.341 59 Y HA 0.331 4.888 4.550 0.013 0.000 0.338 59 Y C -0.358 175.581 175.900 0.065 0.000 0.965 59 Y CA -0.840 57.318 58.100 0.096 0.000 1.108 59 Y CB 1.648 40.151 38.460 0.071 0.000 1.180 59 Y HN 0.595 nan 8.280 nan 0.000 0.458 60 D N 1.711 122.216 120.400 0.174 0.000 2.326 60 D HA 0.181 4.830 4.640 0.016 0.000 0.251 60 D C -0.290 176.075 176.300 0.107 0.000 1.023 60 D CA -0.510 53.558 54.000 0.114 0.000 0.966 60 D CB 1.378 42.221 40.800 0.072 0.000 1.156 60 D HN 0.592 nan 8.370 nan 0.000 0.494 61 Q N -0.118 119.728 119.800 0.076 0.000 2.451 61 Q HA -0.167 4.183 4.340 0.016 0.000 0.305 61 Q C -0.885 175.151 176.000 0.061 0.000 1.345 61 Q CA 0.280 56.119 55.803 0.060 0.000 0.854 61 Q CB -0.616 28.153 28.738 0.052 0.000 1.162 61 Q HN 0.320 nan 8.270 nan 0.000 0.440 62 I N 1.224 121.830 120.570 0.061 0.000 2.331 62 I HA 0.183 4.362 4.170 0.016 0.000 0.292 62 I C 0.545 176.678 176.117 0.027 0.000 0.998 62 I CA -0.495 60.831 61.300 0.043 0.000 1.267 62 I CB 1.143 39.166 38.000 0.039 0.000 1.386 62 I HN 0.292 nan 8.210 nan 0.000 0.476 63 L N 8.154 129.388 121.223 0.018 0.000 2.360 63 L HA 0.436 4.786 4.340 0.016 0.000 0.276 63 L C -0.646 176.230 176.870 0.009 0.000 1.121 63 L CA 0.098 54.947 54.840 0.015 0.000 0.845 63 L CB 0.934 43.001 42.059 0.012 0.000 1.143 63 L HN 0.600 nan 8.230 nan 0.000 0.452 64 I N 4.739 125.317 120.570 0.014 0.000 2.571 64 I HA 0.305 4.484 4.170 0.016 0.000 0.289 64 I C -0.994 175.136 176.117 0.022 0.000 1.115 64 I CA -0.505 60.802 61.300 0.011 0.000 1.045 64 I CB 2.167 40.172 38.000 0.008 0.000 1.238 64 I HN 0.713 nan 8.210 nan 0.000 0.424 65 E N 7.995 128.207 120.200 0.021 0.000 2.134 65 E HA 0.494 4.854 4.350 0.016 0.000 0.278 65 E C -1.388 175.237 176.600 0.041 0.000 0.959 65 E CA -0.636 55.786 56.400 0.035 0.000 0.783 65 E CB 1.213 30.929 29.700 0.026 0.000 1.095 65 E HN 0.576 nan 8.360 nan 0.000 0.399 66 I N 4.666 125.274 120.570 0.063 0.000 2.354 66 I HA 0.176 4.355 4.170 0.016 0.000 0.286 66 I C -0.030 176.140 176.117 0.089 0.000 1.007 66 I CA -0.836 60.493 61.300 0.049 0.000 1.167 66 I CB 1.335 39.346 38.000 0.018 0.000 1.320 66 I HN 0.743 nan 8.210 nan 0.000 0.458 67 C N 5.755 125.099 119.300 0.073 0.000 4.235 67 C HA -0.182 4.288 4.460 0.016 0.000 0.301 67 C C 1.671 176.778 174.990 0.195 0.000 1.409 67 C CA 0.918 59.998 59.018 0.105 0.000 2.024 67 C CB -2.258 25.527 27.740 0.075 0.000 1.286 67 C HN 1.299 nan 8.230 nan 0.000 0.746 68 G N -1.194 107.679 108.800 0.121 0.000 2.253 68 G HA2 -0.244 3.726 3.960 0.016 0.000 0.251 68 G HA3 -0.244 3.726 3.960 0.016 0.000 0.251 68 G C -0.049 174.862 174.900 0.019 0.000 0.998 68 G CA 0.574 45.710 45.100 0.061 0.000 0.621 68 G HN 0.903 nan 8.290 nan 0.000 0.524 69 H N 1.322 120.393 119.070 0.003 0.000 2.562 69 H HA 0.365 4.931 4.556 0.016 0.000 0.314 69 H C 0.190 175.520 175.328 0.003 0.000 1.079 69 H CA -0.210 55.840 56.048 0.003 0.000 1.349 69 H CB 0.889 30.653 29.762 0.004 0.000 1.432 69 H HN 0.207 nan 8.280 nan 0.000 0.479 70 K N 1.932 122.381 120.400 0.082 0.000 2.205 70 K HA 0.556 4.886 4.320 0.016 0.000 0.279 70 K C -0.510 176.126 176.600 0.060 0.000 1.027 70 K CA -0.485 55.834 56.287 0.053 0.000 0.932 70 K CB 1.401 33.915 32.500 0.023 0.000 1.032 70 K HN 0.603 nan 8.250 nan 0.000 0.466 71 A N 3.422 126.270 122.820 0.046 0.000 2.498 71 A HA 0.715 5.045 4.320 0.016 0.000 0.298 71 A C -1.028 176.574 177.584 0.030 0.000 1.075 71 A CA -0.813 51.248 52.037 0.039 0.000 0.714 71 A CB 0.993 20.015 19.000 0.037 0.000 1.299 71 A HN 0.692 nan 8.150 nan 0.000 0.407 72 I N 1.595 122.183 120.570 0.029 0.000 2.497 72 I HA 0.620 4.800 4.170 0.016 0.000 0.284 72 I C 0.426 176.562 176.117 0.032 0.000 1.060 72 I CA -0.114 61.203 61.300 0.029 0.000 1.071 72 I CB 1.931 39.947 38.000 0.027 0.000 1.216 72 I HN 0.932 nan 8.210 nan 0.000 0.442 73 G N 3.257 112.079 108.800 0.036 0.000 2.650 73 G HA2 0.399 4.369 3.960 0.016 0.000 0.310 73 G HA3 0.399 4.369 3.960 0.016 0.000 0.310 73 G C -1.206 173.726 174.900 0.053 0.000 1.270 73 G CA -0.403 44.721 45.100 0.040 0.000 0.810 73 G HN 0.256 nan 8.290 nan 0.000 0.493 74 T N 0.333 114.919 114.554 0.055 0.000 2.851 74 T HA 0.519 4.879 4.350 0.016 0.000 0.298 74 T C -0.283 174.461 174.700 0.073 0.000 0.977 74 T CA 0.075 62.218 62.100 0.072 0.000 1.126 74 T CB 1.253 70.159 68.868 0.063 0.000 0.916 74 T HN 0.471 nan 8.240 nan 0.000 0.529 75 V N 4.858 124.836 119.914 0.106 0.000 2.656 75 V HA 0.487 4.617 4.120 0.016 0.000 0.307 75 V C -0.401 175.777 176.094 0.139 0.000 1.051 75 V CA -0.916 61.439 62.300 0.092 0.000 0.893 75 V CB 1.852 33.712 31.823 0.062 0.000 0.999 75 V HN 0.702 nan 8.190 nan 0.000 0.426 76 L N 4.641 125.920 121.223 0.094 0.000 2.317 76 L HA 0.743 5.093 4.340 0.016 0.000 0.281 76 L C -0.752 176.158 176.870 0.068 0.000 1.024 76 L CA -0.871 54.027 54.840 0.097 0.000 0.810 76 L CB 1.920 44.014 42.059 0.057 0.000 1.240 76 L HN 0.318 nan 8.230 nan 0.000 0.427 77 V N 1.665 121.624 119.914 0.076 0.000 2.495 77 V HA 0.955 5.084 4.120 0.016 0.000 0.298 77 V C 0.338 176.415 176.094 -0.029 0.000 1.031 77 V CA -0.232 62.076 62.300 0.013 0.000 0.871 77 V CB 1.404 33.233 31.823 0.011 0.000 0.988 77 V HN 1.010 nan 8.190 nan 0.000 0.432 78 G N 4.613 113.391 108.800 -0.038 0.000 2.428 78 G HA2 0.467 4.437 3.960 0.016 0.000 0.304 78 G HA3 0.467 4.437 3.960 0.016 0.000 0.304 78 G C -3.189 171.690 174.900 -0.035 0.000 1.303 78 G CA -0.583 44.490 45.100 -0.044 0.000 0.825 78 G HN 0.433 nan 8.290 nan 0.000 0.484 79 P HA 0.215 nan 4.420 nan 0.000 0.241 79 P C -0.067 177.221 177.300 -0.021 0.000 1.760 79 P CA 0.432 63.518 63.100 -0.023 0.000 1.081 79 P CB 0.149 31.838 31.700 -0.018 0.000 1.975 80 T N 2.157 116.697 114.554 -0.023 0.000 2.902 80 T HA 0.414 4.774 4.350 0.016 0.000 0.283 80 T C -1.497 173.189 174.700 -0.022 0.000 1.009 80 T CA -2.114 59.972 62.100 -0.023 0.000 1.051 80 T CB 0.955 69.809 68.868 -0.023 0.000 0.999 80 T HN -0.037 nan 8.240 nan 0.000 0.474 81 P HA 0.090 nan 4.420 nan 0.000 0.219 81 P C -0.171 177.118 177.300 -0.019 0.000 1.150 81 P CA 0.557 63.645 63.100 -0.020 0.000 0.814 81 P CB 0.054 31.741 31.700 -0.021 0.000 0.787 82 V N -5.555 114.347 119.914 -0.021 0.000 3.188 82 V HA 0.486 4.616 4.120 0.016 0.000 0.305 82 V C -1.086 174.996 176.094 -0.020 0.000 1.232 82 V CA -1.430 60.858 62.300 -0.019 0.000 1.043 82 V CB 1.708 33.520 31.823 -0.018 0.000 1.068 82 V HN -0.268 nan 8.190 nan 0.000 0.439 83 N N 1.603 120.291 118.700 -0.019 0.000 2.475 83 N HA 0.508 5.258 4.740 0.016 0.000 0.267 83 N C -0.781 174.718 175.510 -0.018 0.000 1.169 83 N CA 0.265 53.304 53.050 -0.019 0.000 0.947 83 N CB 1.031 39.507 38.487 -0.019 0.000 1.061 83 N HN 0.717 nan 8.380 nan 0.000 0.466 84 I N 3.222 123.781 120.570 -0.018 0.000 2.389 84 I HA 0.271 4.451 4.170 0.016 0.000 0.288 84 I C -0.238 175.871 176.117 -0.014 0.000 0.999 84 I CA -0.712 60.577 61.300 -0.018 0.000 1.129 84 I CB 1.524 39.512 38.000 -0.020 0.000 1.288 84 I HN 0.166 nan 8.210 nan 0.000 0.444 85 I N 5.790 126.351 120.570 -0.016 0.000 2.297 85 I HA 0.352 4.532 4.170 0.016 0.000 0.291 85 I C 0.874 176.983 176.117 -0.014 0.000 1.033 85 I CA 0.064 61.356 61.300 -0.013 0.000 1.253 85 I CB 0.545 38.535 38.000 -0.016 0.000 1.396 85 I HN 0.604 nan 8.210 nan 0.000 0.476 86 G N 5.828 114.622 108.800 -0.009 0.000 2.568 86 G HA2 0.365 4.335 3.960 0.016 0.000 0.293 86 G HA3 0.365 4.335 3.960 0.016 0.000 0.293 86 G C 0.898 175.794 174.900 -0.007 0.000 1.347 86 G CA -0.513 44.582 45.100 -0.010 0.000 1.039 86 G HN 0.559 nan 8.290 nan 0.000 0.523 87 R N 0.152 120.648 120.500 -0.006 0.000 2.152 87 R HA -0.131 4.219 4.340 0.016 0.000 0.232 87 R C 2.397 178.698 176.300 0.001 0.000 1.117 87 R CA 1.429 57.527 56.100 -0.004 0.000 0.981 87 R CB -0.179 30.120 30.300 -0.002 0.000 0.870 87 R HN 0.705 nan 8.270 nan 0.000 0.451 88 N N 1.228 119.931 118.700 0.006 0.000 2.223 88 N HA -0.190 4.559 4.740 0.016 0.000 0.185 88 N C 1.575 177.091 175.510 0.010 0.000 1.016 88 N CA 1.433 54.490 53.050 0.011 0.000 0.863 88 N CB -0.268 38.229 38.487 0.017 0.000 0.983 88 N HN 0.291 nan 8.380 nan 0.000 0.429 89 L N -0.094 121.133 121.223 0.006 0.000 2.408 89 L HA 0.201 4.551 4.340 0.016 0.000 0.215 89 L C 2.423 179.289 176.870 -0.006 0.000 1.081 89 L CA 0.039 54.882 54.840 0.005 0.000 0.840 89 L CB -0.131 41.931 42.059 0.005 0.000 1.002 89 L HN 0.017 nan 8.230 nan 0.000 0.468 90 L N 0.044 121.260 121.223 -0.012 0.000 2.093 90 L HA -0.166 4.184 4.340 0.016 0.000 0.208 90 L C 2.820 179.679 176.870 -0.019 0.000 1.085 90 L CA 1.901 56.727 54.840 -0.023 0.000 0.755 90 L CB -0.933 41.113 42.059 -0.022 0.000 0.904 90 L HN 0.425 nan 8.230 nan 0.000 0.435 91 T N -3.538 111.012 114.554 -0.007 0.000 2.867 91 T HA -0.198 4.162 4.350 0.016 0.000 0.268 91 T C 1.773 176.475 174.700 0.004 0.000 1.057 91 T CA 0.848 62.947 62.100 -0.001 0.000 1.136 91 T CB -0.233 68.637 68.868 0.004 0.000 0.874 91 T HN 0.351 nan 8.240 nan 0.000 0.466 92 Q N 0.973 120.777 119.800 0.008 0.000 2.124 92 Q HA 0.045 4.395 4.340 0.016 0.000 0.202 92 Q C 2.307 178.323 176.000 0.027 0.000 0.977 92 Q CA 1.498 57.312 55.803 0.019 0.000 0.850 92 Q CB -0.405 28.347 28.738 0.023 0.000 0.901 92 Q HN 0.849 nan 8.270 nan 0.000 0.429 93 I N -3.717 116.857 120.570 0.007 0.000 3.812 93 I HA 0.355 4.534 4.170 0.016 0.000 0.320 93 I C 0.619 176.719 176.117 -0.028 0.000 1.276 93 I CA 0.312 61.612 61.300 -0.001 0.000 1.164 93 I CB -0.183 37.752 38.000 -0.108 0.000 1.009 93 I HN 0.102 nan 8.210 nan 0.000 0.431 94 G N 1.774 110.568 108.800 -0.010 0.000 2.324 94 G HA2 -0.290 3.680 3.960 0.016 0.000 0.292 94 G HA3 -0.290 3.680 3.960 0.016 0.000 0.292 94 G C -0.041 174.842 174.900 -0.027 0.000 1.079 94 G CA 0.112 45.208 45.100 -0.007 0.000 1.026 94 G HN 0.587 nan 8.290 nan 0.000 0.506 95 C N 1.652 120.930 119.300 -0.036 0.000 2.330 95 C HA 0.918 5.388 4.460 0.016 0.000 0.344 95 C C 0.984 175.964 174.990 -0.018 0.000 1.273 95 C CA 0.579 59.573 59.018 -0.039 0.000 1.879 95 C CB 0.126 27.834 27.740 -0.053 0.000 2.376 95 C HN 1.126 nan 8.230 nan 0.000 0.534 96 T N 4.218 118.765 114.554 -0.010 0.000 2.906 96 T HA 0.623 4.983 4.350 0.016 0.000 0.295 96 T C -0.910 173.800 174.700 0.016 0.000 1.075 96 T CA -0.766 61.335 62.100 0.003 0.000 1.005 96 T CB 1.042 69.910 68.868 0.001 0.000 1.136 96 T HN 0.586 nan 8.240 nan 0.000 0.498 97 L N 2.069 123.316 121.223 0.040 0.000 2.309 97 L HA 0.572 4.922 4.340 0.016 0.000 0.282 97 L C -0.055 176.883 176.870 0.114 0.000 1.036 97 L CA -0.869 54.022 54.840 0.085 0.000 0.806 97 L CB 1.114 43.245 42.059 0.119 0.000 1.220 97 L HN 0.695 nan 8.230 nan 0.000 0.429 98 N N 3.754 122.543 118.700 0.148 0.000 2.260 98 N HA 0.663 5.413 4.740 0.016 0.000 0.293 98 N C -1.235 174.420 175.510 0.242 0.000 1.058 98 N CA -0.303 52.804 53.050 0.096 0.000 0.824 98 N CB 2.915 41.421 38.487 0.031 0.000 1.551 98 N HN 0.437 nan 8.380 nan 0.000 0.475 99 F N 0.000 119.940 119.950 -0.017 0.000 2.286 99 F HA 0.000 4.537 4.527 0.016 0.000 0.279 99 F CA 0.000 57.990 58.000 -0.016 0.000 1.383 99 F CB 0.000 38.984 39.000 -0.027 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574