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 2psu_1_A DATA FIRST_RESID 1 DATA SEQUENCE PQITLWKRPL VTIRIGGQLK EALLDTGADD TVLEEMNLPG KWKPKMIGGI DATA SEQUENCE GGFIKVRQYD QIPIEICGHK 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 0.000 177.309 177.300 0.015 0.000 1.155 1 P CA 0.000 63.119 63.100 0.031 0.000 0.800 1 P CB 0.000 31.720 31.700 0.034 0.000 0.726 2 Q N 0.888 120.703 119.800 0.025 0.000 2.278 2 Q HA 0.654 4.994 4.340 0.001 0.000 0.257 2 Q C -0.983 175.038 176.000 0.034 0.000 0.928 2 Q CA -0.570 55.249 55.803 0.026 0.000 0.932 2 Q CB 0.794 29.553 28.738 0.036 0.000 1.221 2 Q HN 0.387 nan 8.270 nan 0.000 0.434 3 I N 4.013 124.599 120.570 0.027 0.000 2.418 3 I HA 0.274 4.445 4.170 0.001 0.000 0.287 3 I C 0.283 176.420 176.117 0.033 0.000 1.008 3 I CA -0.775 60.544 61.300 0.032 0.000 1.104 3 I CB 1.866 39.874 38.000 0.014 0.000 1.264 3 I HN 0.713 nan 8.210 nan 0.000 0.438 4 T N 3.458 118.056 114.554 0.074 0.000 2.847 4 T HA 0.517 4.868 4.350 0.001 0.000 0.279 4 T C 0.448 175.159 174.700 0.018 0.000 0.984 4 T CA -0.581 61.564 62.100 0.075 0.000 0.988 4 T CB 1.458 70.504 68.868 0.298 0.000 1.040 4 T HN 0.497 nan 8.240 nan 0.000 0.528 5 L N -0.419 120.720 121.223 -0.140 0.000 3.069 5 L HA 0.272 4.613 4.340 0.001 0.000 0.271 5 L C 1.574 178.336 176.870 -0.181 0.000 1.201 5 L CA -0.551 54.184 54.840 -0.175 0.000 1.015 5 L CB 0.046 41.955 42.059 -0.251 0.000 1.371 5 L HN 0.718 nan 8.230 nan 0.000 0.574 6 W N 2.083 123.378 121.300 -0.009 0.000 2.465 6 W HA -0.062 4.599 4.660 0.002 0.000 0.268 6 W C 1.241 177.755 176.519 -0.009 0.000 1.242 6 W CA 0.784 58.123 57.345 -0.009 0.000 1.248 6 W CB -0.174 29.282 29.460 -0.006 0.000 1.118 6 W HN 0.115 nan 8.180 nan 0.000 0.587 7 K N 0.817 121.322 120.400 0.175 0.000 2.295 7 K HA 0.518 4.839 4.320 0.001 0.000 0.239 7 K C 0.026 176.651 176.600 0.042 0.000 0.991 7 K CA -0.913 55.431 56.287 0.095 0.000 0.845 7 K CB 0.556 33.110 32.500 0.089 0.000 1.197 7 K HN -0.046 nan 8.250 nan 0.000 0.441 8 R N 2.148 122.663 120.500 0.024 0.000 2.538 8 R HA 0.089 4.430 4.340 0.001 0.000 0.282 8 R C -1.856 174.449 176.300 0.007 0.000 1.009 8 R CA -1.194 54.909 56.100 0.005 0.000 1.063 8 R CB 0.387 30.688 30.300 0.002 0.000 0.945 8 R HN 0.509 nan 8.270 nan 0.000 0.414 9 P HA 0.029 nan 4.420 nan 0.000 0.241 9 P C -0.712 176.587 177.300 -0.002 0.000 1.760 9 P CA 0.264 63.363 63.100 -0.002 0.000 1.081 9 P CB 0.053 31.745 31.700 -0.014 0.000 1.975 10 L N 2.641 123.866 121.223 0.004 0.000 2.305 10 L HA 0.433 4.774 4.340 0.001 0.000 0.281 10 L C 0.830 177.704 176.870 0.006 0.000 1.085 10 L CA -0.737 54.104 54.840 0.003 0.000 0.813 10 L CB 1.451 43.512 42.059 0.004 0.000 1.157 10 L HN 0.096 nan 8.230 nan 0.000 0.436 11 V N -0.623 119.294 119.914 0.004 0.000 3.040 11 V HA 0.590 4.711 4.120 0.001 0.000 0.312 11 V C -0.081 176.017 176.094 0.007 0.000 1.115 11 V CA -0.678 61.627 62.300 0.009 0.000 0.998 11 V CB 1.861 33.691 31.823 0.011 0.000 1.042 11 V HN 0.621 nan 8.190 nan 0.000 0.433 12 T N 4.494 119.055 114.554 0.011 0.000 2.832 12 T HA 0.646 4.997 4.350 0.001 0.000 0.296 12 T C 0.045 174.751 174.700 0.010 0.000 0.968 12 T CA 0.134 62.239 62.100 0.008 0.000 1.107 12 T CB 0.459 69.332 68.868 0.008 0.000 0.916 12 T HN 0.934 nan 8.240 nan 0.000 0.517 13 I N 0.313 120.885 120.570 0.004 0.000 2.797 13 I HA 0.766 4.937 4.170 0.001 0.000 0.307 13 I C -0.357 175.759 176.117 -0.001 0.000 1.033 13 I CA -1.453 59.850 61.300 0.004 0.000 1.071 13 I CB 2.094 40.094 38.000 -0.000 0.000 1.255 13 I HN 0.402 nan 8.210 nan 0.000 0.445 14 R N 5.125 125.624 120.500 -0.001 0.000 2.393 14 R HA 0.755 5.096 4.340 0.001 0.000 0.315 14 R C -1.794 174.499 176.300 -0.012 0.000 0.952 14 R CA -0.626 55.470 56.100 -0.007 0.000 0.842 14 R CB 1.657 31.955 30.300 -0.004 0.000 1.163 14 R HN 0.924 nan 8.270 nan 0.000 0.450 15 I N 3.024 123.581 120.570 -0.022 0.000 2.692 15 I HA 0.359 4.530 4.170 0.001 0.000 0.293 15 I C 0.425 176.517 176.117 -0.041 0.000 1.200 15 I CA 0.002 61.283 61.300 -0.032 0.000 1.036 15 I CB 2.052 40.026 38.000 -0.043 0.000 1.258 15 I HN 0.886 nan 8.210 nan 0.000 0.421 16 G N 4.580 113.355 108.800 -0.042 0.000 2.296 16 G HA2 -0.159 3.802 3.960 0.001 0.000 0.282 16 G HA3 -0.159 3.802 3.960 0.001 0.000 0.282 16 G C 1.074 175.955 174.900 -0.031 0.000 1.014 16 G CA 0.663 45.737 45.100 -0.044 0.000 0.812 16 G HN 2.117 nan 8.290 nan 0.000 0.508 17 G N -1.773 107.014 108.800 -0.023 0.000 2.179 17 G HA2 -0.276 3.685 3.960 0.001 0.000 0.260 17 G HA3 -0.276 3.685 3.960 0.001 0.000 0.260 17 G C 0.276 175.166 174.900 -0.018 0.000 0.977 17 G CA 1.407 46.497 45.100 -0.017 0.000 0.641 17 G HN 1.397 nan 8.290 nan 0.000 0.533 18 Q N -0.228 119.558 119.800 -0.023 0.000 2.274 18 Q HA 0.724 5.065 4.340 0.001 0.000 0.260 18 Q C 0.016 176.005 176.000 -0.019 0.000 0.974 18 Q CA -0.890 54.900 55.803 -0.022 0.000 0.876 18 Q CB 0.895 29.615 28.738 -0.030 0.000 1.297 18 Q HN 0.340 nan 8.270 nan 0.000 0.446 19 L N 3.412 124.626 121.223 -0.015 0.000 2.292 19 L HA 0.513 4.854 4.340 0.001 0.000 0.284 19 L C -0.303 176.559 176.870 -0.014 0.000 1.065 19 L CA -0.255 54.578 54.840 -0.012 0.000 0.806 19 L CB 1.110 43.164 42.059 -0.008 0.000 1.175 19 L HN 0.563 nan 8.230 nan 0.000 0.431 20 K N 2.010 122.402 120.400 -0.013 0.000 2.480 20 K HA 0.432 4.753 4.320 0.001 0.000 0.258 20 K C -1.214 175.381 176.600 -0.009 0.000 0.990 20 K CA -0.882 55.397 56.287 -0.014 0.000 0.857 20 K CB 2.778 35.266 32.500 -0.020 0.000 1.384 20 K HN 0.443 nan 8.250 nan 0.000 0.446 21 E N 0.791 120.986 120.200 -0.009 0.000 2.191 21 E HA 0.591 4.942 4.350 0.001 0.000 0.278 21 E C -1.600 174.995 176.600 -0.009 0.000 0.972 21 E CA -0.611 55.785 56.400 -0.006 0.000 0.804 21 E CB 1.446 31.143 29.700 -0.005 0.000 1.110 21 E HN 0.618 nan 8.360 nan 0.000 0.394 22 A N 3.760 126.576 122.820 -0.007 0.000 2.572 22 A HA 0.512 4.832 4.320 0.001 0.000 0.295 22 A C -1.843 175.736 177.584 -0.008 0.000 1.072 22 A CA -0.767 51.264 52.037 -0.009 0.000 0.691 22 A CB 1.340 20.335 19.000 -0.010 0.000 1.291 22 A HN 0.554 nan 8.150 nan 0.000 0.404 23 L N 1.676 122.892 121.223 -0.011 0.000 2.275 23 L HA 0.551 4.892 4.340 0.001 0.000 0.288 23 L C -0.707 176.153 176.870 -0.015 0.000 1.046 23 L CA -0.284 54.549 54.840 -0.013 0.000 0.805 23 L CB 0.738 42.787 42.059 -0.016 0.000 1.193 23 L HN 0.591 nan 8.230 nan 0.000 0.426 24 L N 5.135 126.348 121.223 -0.016 0.000 2.456 24 L HA 0.237 4.578 4.340 0.001 0.000 0.277 24 L C -0.352 176.503 176.870 -0.024 0.000 1.124 24 L CA 0.113 54.941 54.840 -0.020 0.000 0.880 24 L CB 0.109 42.156 42.059 -0.021 0.000 1.192 24 L HN 0.596 nan 8.230 nan 0.000 0.463 25 D N 2.004 122.390 120.400 -0.024 0.000 2.408 25 D HA 0.090 4.731 4.640 0.001 0.000 0.261 25 D C 1.196 177.480 176.300 -0.026 0.000 1.190 25 D CA -0.368 53.615 54.000 -0.027 0.000 0.910 25 D CB 1.289 42.073 40.800 -0.026 0.000 1.097 25 D HN 0.575 nan 8.370 nan 0.000 0.522 26 T N -0.528 114.009 114.554 -0.029 0.000 3.007 26 T HA -0.004 4.346 4.350 0.001 0.000 0.270 26 T C 1.729 176.413 174.700 -0.026 0.000 1.107 26 T CA 0.789 62.874 62.100 -0.025 0.000 1.118 26 T CB 0.025 68.878 68.868 -0.025 0.000 0.889 26 T HN 0.278 nan 8.240 nan 0.000 0.506 27 G N 0.650 109.430 108.800 -0.032 0.000 2.920 27 G HA2 0.486 4.447 3.960 0.001 0.000 0.208 27 G HA3 0.486 4.447 3.960 0.001 0.000 0.208 27 G C 0.410 175.290 174.900 -0.033 0.000 1.159 27 G CA 0.029 45.108 45.100 -0.034 0.000 0.784 27 G HN 0.831 nan 8.290 nan 0.000 0.535 28 A N 0.346 123.148 122.820 -0.029 0.000 2.288 28 A HA 0.543 4.863 4.320 0.001 0.000 0.320 28 A C 0.650 178.222 177.584 -0.019 0.000 1.217 28 A CA -0.515 51.505 52.037 -0.028 0.000 0.840 28 A CB 0.956 19.940 19.000 -0.027 0.000 1.179 28 A HN 0.042 nan 8.150 nan 0.000 0.504 29 D N 0.907 121.297 120.400 -0.018 0.000 2.144 29 D HA -0.039 4.602 4.640 0.001 0.000 0.200 29 D C -0.122 176.176 176.300 -0.002 0.000 0.978 29 D CA 1.549 55.544 54.000 -0.008 0.000 0.833 29 D CB 0.218 41.014 40.800 -0.005 0.000 0.961 29 D HN 0.592 nan 8.370 nan 0.000 0.470 30 D N -0.630 119.767 120.400 -0.004 0.000 2.350 30 D HA 0.273 4.914 4.640 0.001 0.000 0.238 30 D C -0.397 175.904 176.300 0.002 0.000 0.989 30 D CA -0.344 53.659 54.000 0.005 0.000 0.921 30 D CB 1.593 42.398 40.800 0.009 0.000 1.297 30 D HN -0.288 nan 8.370 nan 0.000 0.490 31 T N 0.587 115.147 114.554 0.010 0.000 2.744 31 T HA 0.456 4.807 4.350 0.001 0.000 0.291 31 T C -0.201 174.506 174.700 0.011 0.000 0.957 31 T CA -0.446 61.659 62.100 0.007 0.000 1.002 31 T CB 0.683 69.558 68.868 0.012 0.000 0.919 31 T HN 0.025 nan 8.240 nan 0.000 0.468 32 V N 5.691 125.605 119.914 0.000 0.000 2.525 32 V HA 0.484 4.604 4.120 0.001 0.000 0.299 32 V C -0.340 175.748 176.094 -0.010 0.000 1.034 32 V CA -0.872 61.427 62.300 -0.001 0.000 0.863 32 V CB 1.445 33.263 31.823 -0.008 0.000 0.999 32 V HN 0.731 nan 8.190 nan 0.000 0.423 33 L N 2.986 124.201 121.223 -0.012 0.000 2.330 33 L HA 0.608 4.949 4.340 0.001 0.000 0.271 33 L C 0.520 177.373 176.870 -0.030 0.000 1.013 33 L CA -0.761 54.063 54.840 -0.025 0.000 0.816 33 L CB 1.984 44.021 42.059 -0.038 0.000 1.287 33 L HN 0.594 nan 8.230 nan 0.000 0.435 34 E N 0.637 120.818 120.200 -0.032 0.000 2.425 34 E HA -0.018 4.332 4.350 0.001 0.000 0.258 34 E C -0.367 176.206 176.600 -0.044 0.000 1.151 34 E CA -0.358 56.022 56.400 -0.033 0.000 0.958 34 E CB 0.530 30.212 29.700 -0.029 0.000 0.968 34 E HN 0.373 nan 8.360 nan 0.000 0.451 35 E N 2.228 122.401 120.200 -0.044 0.000 2.765 35 E HA -0.079 4.272 4.350 0.001 0.000 0.256 35 E C -0.722 175.841 176.600 -0.062 0.000 0.935 35 E CA 0.944 57.311 56.400 -0.055 0.000 0.954 35 E CB -0.058 29.614 29.700 -0.047 0.000 0.908 35 E HN 0.458 nan 8.360 nan 0.000 0.500 36 M N 1.878 121.429 119.600 -0.082 0.000 2.833 36 M HA 0.441 4.922 4.480 0.001 0.000 0.270 36 M C -1.401 174.828 176.300 -0.119 0.000 1.209 36 M CA -0.884 54.362 55.300 -0.091 0.000 0.826 36 M CB 1.463 34.003 32.600 -0.099 0.000 1.657 36 M HN 0.178 nan 8.290 nan 0.000 0.492 37 N N 0.813 119.448 118.700 -0.108 0.000 2.426 37 N HA 0.735 5.475 4.740 0.001 0.000 0.275 37 N C -1.635 173.766 175.510 -0.181 0.000 1.019 37 N CA -0.476 52.508 53.050 -0.111 0.000 0.941 37 N CB 1.503 39.957 38.487 -0.054 0.000 1.123 37 N HN 0.429 nan 8.380 nan 0.000 0.486 38 L N 2.710 123.761 121.223 -0.287 0.000 2.370 38 L HA 0.627 4.968 4.340 0.001 0.000 0.266 38 L C -2.190 174.607 176.870 -0.121 0.000 1.002 38 L CA -1.948 52.672 54.840 -0.366 0.000 0.818 38 L CB 1.975 43.497 42.059 -0.896 0.000 1.325 38 L HN 0.355 nan 8.230 nan 0.000 0.418 39 P HA 0.517 nan 4.420 nan 0.000 0.276 39 P C -0.022 177.408 177.300 0.217 0.000 1.244 39 P CA 0.079 63.238 63.100 0.098 0.000 0.801 39 P CB 1.032 32.764 31.700 0.053 0.000 1.006 40 G N -1.376 107.558 108.800 0.224 0.000 2.660 40 G HA2 0.257 4.218 3.960 0.001 0.000 0.247 40 G HA3 0.257 4.218 3.960 0.001 0.000 0.247 40 G C -0.343 174.715 174.900 0.263 0.000 1.328 40 G CA -0.343 44.884 45.100 0.211 0.000 0.884 40 G HN 0.671 nan 8.290 nan 0.000 0.531 41 K N -0.124 120.362 120.400 0.143 0.000 2.355 41 K HA 0.605 4.926 4.320 0.001 0.000 0.270 41 K C 0.495 177.105 176.600 0.018 0.000 1.003 41 K CA 0.994 57.294 56.287 0.021 0.000 0.957 41 K CB 0.335 32.810 32.500 -0.042 0.000 0.939 41 K HN 1.900 nan 8.250 nan 0.000 0.482 42 W N -2.053 119.088 121.300 -0.264 0.000 3.029 42 W HA 0.761 5.421 4.660 0.001 0.000 0.339 42 W C -0.514 175.848 176.519 -0.262 0.000 1.198 42 W CA -0.654 56.400 57.345 -0.486 0.000 1.148 42 W CB 0.566 29.384 29.460 -1.069 0.000 1.451 42 W HN 0.845 nan 8.180 nan 0.000 0.564 43 K N 1.516 121.930 120.400 0.023 0.000 2.371 43 K HA 0.682 5.003 4.320 0.001 0.000 0.251 43 K C -3.107 173.627 176.600 0.223 0.000 0.934 43 K CA -1.669 54.589 56.287 -0.048 0.000 0.798 43 K CB 1.092 33.561 32.500 -0.051 0.000 1.204 43 K HN 0.295 nan 8.250 nan 0.000 0.427 44 P HA 0.410 nan 4.420 nan 0.000 0.268 44 P C -0.401 176.979 177.300 0.135 0.000 1.204 44 P CA -0.030 63.224 63.100 0.257 0.000 0.768 44 P CB 0.970 32.780 31.700 0.184 0.000 0.842 45 K N 1.875 122.352 120.400 0.127 0.000 2.509 45 K HA 0.810 5.130 4.320 0.001 0.000 0.266 45 K C -0.995 175.665 176.600 0.099 0.000 0.987 45 K CA -0.695 55.649 56.287 0.094 0.000 0.868 45 K CB 1.443 33.993 32.500 0.084 0.000 1.421 45 K HN 0.481 nan 8.250 nan 0.000 0.444 46 M N 1.659 121.326 119.600 0.112 0.000 2.395 46 M HA 0.700 5.181 4.480 0.001 0.000 0.307 46 M C -0.583 175.838 176.300 0.201 0.000 1.091 46 M CA -1.037 54.360 55.300 0.162 0.000 0.919 46 M CB 1.711 34.418 32.600 0.178 0.000 1.662 46 M HN 0.772 nan 8.290 nan 0.000 0.440 47 I N -1.025 119.647 120.570 0.170 0.000 2.828 47 I HA 0.990 5.160 4.170 0.001 0.000 0.302 47 I C -0.366 175.605 176.117 -0.244 0.000 1.101 47 I CA -0.875 60.452 61.300 0.044 0.000 1.031 47 I CB 2.226 40.219 38.000 -0.012 0.000 1.231 47 I HN 0.667 nan 8.210 nan 0.000 0.427 48 G N 1.843 110.253 108.800 -0.650 0.000 2.388 48 G HA2 0.725 4.686 3.960 0.001 0.000 0.330 48 G HA3 0.725 4.686 3.960 0.001 0.000 0.330 48 G C -0.496 174.088 174.900 -0.527 0.000 1.142 48 G CA -0.427 43.943 45.100 -1.217 0.000 0.908 48 G HN 1.092 nan 8.290 nan 0.000 0.473 49 G N -0.134 108.418 108.800 -0.412 0.000 3.183 49 G HA2 0.406 4.366 3.960 0.001 0.000 0.247 49 G HA3 0.406 4.366 3.960 0.001 0.000 0.247 49 G C 0.746 175.546 174.900 -0.167 0.000 1.211 49 G CA -0.479 44.490 45.100 -0.218 0.000 0.835 49 G HN 0.595 nan 8.290 nan 0.000 0.604 50 I N 0.185 120.694 120.570 -0.102 0.000 2.439 50 I HA 0.071 4.242 4.170 0.001 0.000 0.251 50 I C 2.113 178.201 176.117 -0.049 0.000 1.139 50 I CA 1.509 62.769 61.300 -0.067 0.000 1.438 50 I CB 0.167 38.138 38.000 -0.048 0.000 1.085 50 I HN 0.481 nan 8.210 nan 0.000 0.427 51 G N -0.171 108.599 108.800 -0.050 0.000 3.126 51 G HA2 0.491 4.452 3.960 0.001 0.000 0.224 51 G HA3 0.491 4.452 3.960 0.001 0.000 0.224 51 G C 0.498 175.397 174.900 -0.000 0.000 1.142 51 G CA 0.458 45.546 45.100 -0.020 0.000 0.759 51 G HN 0.632 nan 8.290 nan 0.000 0.550 52 G N -0.671 108.113 108.800 -0.027 0.000 2.270 52 G HA2 0.166 4.127 3.960 0.001 0.000 0.268 52 G HA3 0.166 4.127 3.960 0.001 0.000 0.268 52 G C -1.298 173.566 174.900 -0.060 0.000 1.312 52 G CA -1.069 44.068 45.100 0.061 0.000 1.050 52 G HN 0.157 nan 8.290 nan 0.000 0.474 53 F N 0.901 120.852 119.950 0.003 0.000 2.458 53 F HA 0.822 5.349 4.527 0.000 0.000 0.330 53 F C 0.995 176.798 175.800 0.005 0.000 1.082 53 F CA -0.463 57.539 58.000 0.004 0.000 0.995 53 F CB 1.826 40.830 39.000 0.006 0.000 1.170 53 F HN 0.637 nan 8.300 nan 0.000 0.478 54 I N -1.096 119.564 120.570 0.149 0.000 3.002 54 I HA 0.626 4.797 4.170 0.001 0.000 0.310 54 I C -1.353 174.827 176.117 0.105 0.000 1.087 54 I CA -1.232 60.125 61.300 0.095 0.000 1.017 54 I CB 2.343 40.362 38.000 0.033 0.000 1.226 54 I HN 0.386 nan 8.210 nan 0.000 0.443 55 K N 3.023 123.468 120.400 0.075 0.000 2.172 55 K HA 0.662 4.983 4.320 0.001 0.000 0.276 55 K C -0.657 175.968 176.600 0.041 0.000 1.013 55 K CA -0.680 55.648 56.287 0.068 0.000 0.913 55 K CB 2.022 34.559 32.500 0.062 0.000 1.055 55 K HN 0.584 nan 8.250 nan 0.000 0.461 56 V N -0.573 119.368 119.914 0.046 0.000 3.141 56 V HA 0.577 4.698 4.120 0.001 0.000 0.312 56 V C -0.890 175.212 176.094 0.014 0.000 1.157 56 V CA -1.365 60.944 62.300 0.016 0.000 1.041 56 V CB 1.927 33.768 31.823 0.030 0.000 1.071 56 V HN 0.674 nan 8.190 nan 0.000 0.441 57 R N 1.561 122.022 120.500 -0.067 0.000 2.294 57 R HA 0.476 4.817 4.340 0.001 0.000 0.319 57 R C -0.669 175.631 176.300 0.000 0.000 0.984 57 R CA -0.439 55.587 56.100 -0.124 0.000 0.861 57 R CB 1.773 31.651 30.300 -0.702 0.000 1.104 57 R HN 0.890 nan 8.270 nan 0.000 0.451 58 Q N 3.536 123.368 119.800 0.054 0.000 2.360 58 Q HA 0.171 4.512 4.340 0.001 0.000 0.254 58 Q C -1.377 174.604 176.000 -0.031 0.000 0.975 58 Q CA -0.429 55.410 55.803 0.061 0.000 0.912 58 Q CB 0.612 29.393 28.738 0.072 0.000 1.212 58 Q HN 0.503 nan 8.270 nan 0.000 0.452 59 Y N 2.632 123.004 120.300 0.119 0.000 2.335 59 Y HA 0.262 4.812 4.550 0.001 0.000 0.339 59 Y C -0.092 175.853 175.900 0.076 0.000 0.987 59 Y CA -0.709 57.460 58.100 0.115 0.000 1.140 59 Y CB 1.177 39.686 38.460 0.081 0.000 1.173 59 Y HN 0.563 nan 8.280 nan 0.000 0.486 60 D N 2.174 122.684 120.400 0.183 0.000 2.229 60 D HA 0.135 4.776 4.640 0.001 0.000 0.249 60 D C -0.123 176.244 176.300 0.113 0.000 1.027 60 D CA -0.326 53.745 54.000 0.118 0.000 0.923 60 D CB 1.318 42.163 40.800 0.074 0.000 1.174 60 D HN 0.590 nan 8.370 nan 0.000 0.443 61 Q N 0.264 120.112 119.800 0.081 0.000 2.463 61 Q HA -0.167 4.174 4.340 0.001 0.000 0.299 61 Q C -0.983 175.055 176.000 0.064 0.000 1.353 61 Q CA 0.273 56.113 55.803 0.063 0.000 0.828 61 Q CB -0.568 28.202 28.738 0.053 0.000 1.157 61 Q HN 0.351 nan 8.270 nan 0.000 0.436 62 I N 1.754 122.364 120.570 0.066 0.000 2.321 62 I HA 0.335 4.505 4.170 0.001 0.000 0.291 62 I C -2.021 174.113 176.117 0.028 0.000 0.998 62 I CA -2.289 59.039 61.300 0.047 0.000 1.227 62 I CB 0.874 38.900 38.000 0.042 0.000 1.368 62 I HN 0.024 nan 8.210 nan 0.000 0.466 63 P HA 0.369 nan 4.420 nan 0.000 0.271 63 P C -0.584 176.719 177.300 0.006 0.000 1.220 63 P CA 0.060 63.169 63.100 0.014 0.000 0.768 63 P CB 0.701 32.407 31.700 0.011 0.000 0.848 64 I N 1.610 122.186 120.570 0.010 0.000 2.582 64 I HA 0.310 4.481 4.170 0.001 0.000 0.292 64 I C 0.205 176.333 176.117 0.017 0.000 1.066 64 I CA -0.862 60.442 61.300 0.007 0.000 1.053 64 I CB 2.622 40.625 38.000 0.006 0.000 1.241 64 I HN 0.265 nan 8.210 nan 0.000 0.421 65 E N 6.834 127.043 120.200 0.016 0.000 2.109 65 E HA 0.494 4.845 4.350 0.001 0.000 0.278 65 E C -1.310 175.311 176.600 0.035 0.000 0.954 65 E CA -0.528 55.889 56.400 0.027 0.000 0.779 65 E CB 1.174 30.884 29.700 0.016 0.000 1.093 65 E HN 0.479 nan 8.360 nan 0.000 0.401 66 I N 5.088 125.694 120.570 0.060 0.000 2.359 66 I HA 0.156 4.326 4.170 0.001 0.000 0.284 66 I C -0.047 176.124 176.117 0.090 0.000 1.018 66 I CA -0.700 60.633 61.300 0.055 0.000 1.173 66 I CB 1.269 39.292 38.000 0.039 0.000 1.326 66 I HN 0.764 nan 8.210 nan 0.000 0.462 67 C N 5.728 125.070 119.300 0.071 0.000 4.235 67 C HA -0.185 4.276 4.460 0.001 0.000 0.301 67 C C 1.600 176.685 174.990 0.159 0.000 1.409 67 C CA 0.707 59.781 59.018 0.093 0.000 2.024 67 C CB -2.230 25.557 27.740 0.078 0.000 1.286 67 C HN 1.313 nan 8.230 nan 0.000 0.746 68 G N -0.391 108.465 108.800 0.092 0.000 2.176 68 G HA2 -0.218 3.742 3.960 0.001 0.000 0.253 68 G HA3 -0.218 3.742 3.960 0.001 0.000 0.253 68 G C -0.089 174.769 174.900 -0.071 0.000 0.979 68 G CA 0.621 45.730 45.100 0.016 0.000 0.641 68 G HN 1.006 nan 8.290 nan 0.000 0.530 69 H N 0.946 120.017 119.070 0.002 0.000 2.459 69 H HA 0.608 5.165 4.556 0.001 0.000 0.332 69 H C 0.545 175.875 175.328 0.002 0.000 1.094 69 H CA 0.123 56.172 56.048 0.003 0.000 1.224 69 H CB 1.487 31.251 29.762 0.004 0.000 1.449 69 H HN 0.543 nan 8.280 nan 0.000 0.484 70 K N 1.649 122.097 120.400 0.080 0.000 2.276 70 K HA 0.658 4.979 4.320 0.001 0.000 0.283 70 K C -0.377 176.258 176.600 0.058 0.000 1.044 70 K CA -0.188 56.129 56.287 0.050 0.000 0.944 70 K CB 0.883 33.395 32.500 0.021 0.000 1.012 70 K HN 0.750 nan 8.250 nan 0.000 0.472 71 A N 1.524 124.370 122.820 0.044 0.000 2.454 71 A HA 0.897 5.218 4.320 0.001 0.000 0.302 71 A C -0.944 176.656 177.584 0.028 0.000 1.079 71 A CA -0.707 51.351 52.037 0.036 0.000 0.731 71 A CB 1.055 20.075 19.000 0.033 0.000 1.299 71 A HN 0.741 nan 8.150 nan 0.000 0.413 72 I N 1.276 121.863 120.570 0.028 0.000 2.497 72 I HA 0.629 4.800 4.170 0.001 0.000 0.284 72 I C 0.362 176.497 176.117 0.031 0.000 1.060 72 I CA -0.147 61.170 61.300 0.028 0.000 1.071 72 I CB 1.982 39.998 38.000 0.026 0.000 1.216 72 I HN 0.961 nan 8.210 nan 0.000 0.442 73 G N 3.196 112.018 108.800 0.036 0.000 2.494 73 G HA2 0.369 4.330 3.960 0.001 0.000 0.308 73 G HA3 0.369 4.330 3.960 0.001 0.000 0.308 73 G C -1.254 173.679 174.900 0.055 0.000 1.263 73 G CA -0.441 44.683 45.100 0.041 0.000 0.840 73 G HN 0.265 nan 8.290 nan 0.000 0.479 74 T N 0.479 115.067 114.554 0.056 0.000 2.851 74 T HA 0.500 4.851 4.350 0.001 0.000 0.298 74 T C -0.244 174.502 174.700 0.076 0.000 0.977 74 T CA 0.091 62.236 62.100 0.075 0.000 1.126 74 T CB 1.173 70.079 68.868 0.064 0.000 0.916 74 T HN 0.510 nan 8.240 nan 0.000 0.529 75 V N 5.421 125.402 119.914 0.112 0.000 2.531 75 V HA 0.433 4.554 4.120 0.001 0.000 0.301 75 V C -0.231 175.956 176.094 0.154 0.000 1.034 75 V CA -0.881 61.478 62.300 0.098 0.000 0.865 75 V CB 1.597 33.456 31.823 0.059 0.000 0.995 75 V HN 0.716 nan 8.190 nan 0.000 0.424 76 L N 5.135 126.419 121.223 0.101 0.000 2.309 76 L HA 0.708 5.048 4.340 0.001 0.000 0.282 76 L C -0.652 176.262 176.870 0.073 0.000 1.036 76 L CA -0.806 54.095 54.840 0.101 0.000 0.806 76 L CB 1.841 43.935 42.059 0.059 0.000 1.220 76 L HN 0.332 nan 8.230 nan 0.000 0.429 77 V N 2.014 121.977 119.914 0.081 0.000 2.487 77 V HA 0.941 5.061 4.120 0.001 0.000 0.298 77 V C 0.341 176.423 176.094 -0.019 0.000 1.028 77 V CA -0.223 62.088 62.300 0.020 0.000 0.860 77 V CB 1.289 33.124 31.823 0.021 0.000 0.991 77 V HN 1.023 nan 8.190 nan 0.000 0.427 78 G N 5.108 113.892 108.800 -0.027 0.000 2.341 78 G HA2 0.421 4.382 3.960 0.001 0.000 0.299 78 G HA3 0.421 4.382 3.960 0.001 0.000 0.299 78 G C -3.130 171.756 174.900 -0.024 0.000 1.274 78 G CA -0.486 44.596 45.100 -0.030 0.000 0.853 78 G HN 0.394 nan 8.290 nan 0.000 0.493 79 P HA 0.191 nan 4.420 nan 0.000 0.225 79 P C 0.316 177.606 177.300 -0.016 0.000 1.768 79 P CA 0.264 63.355 63.100 -0.015 0.000 0.943 79 P CB -0.185 31.510 31.700 -0.009 0.000 1.936 80 T N 2.213 116.755 114.554 -0.019 0.000 2.919 80 T HA 0.182 4.533 4.350 0.001 0.000 0.302 80 T C -0.926 173.762 174.700 -0.021 0.000 1.031 80 T CA -1.610 60.476 62.100 -0.022 0.000 1.127 80 T CB 0.419 69.273 68.868 -0.023 0.000 0.952 80 T HN 0.083 nan 8.240 nan 0.000 0.540 81 P HA 0.064 nan 4.420 nan 0.000 0.220 81 P C 0.247 177.536 177.300 -0.018 0.000 1.148 81 P CA 0.599 63.688 63.100 -0.018 0.000 0.803 81 P CB 0.180 31.869 31.700 -0.019 0.000 0.782 82 V N -0.683 119.219 119.914 -0.019 0.000 3.120 82 V HA 0.306 4.427 4.120 0.001 0.000 0.303 82 V C -1.416 174.667 176.094 -0.019 0.000 1.238 82 V CA -1.139 61.150 62.300 -0.018 0.000 1.008 82 V CB 2.170 33.983 31.823 -0.017 0.000 1.064 82 V HN -0.196 nan 8.190 nan 0.000 0.434 83 N N 4.950 123.638 118.700 -0.019 0.000 2.447 83 N HA 0.302 5.043 4.740 0.001 0.000 0.263 83 N C -0.334 175.166 175.510 -0.017 0.000 1.226 83 N CA 0.509 53.547 53.050 -0.019 0.000 0.906 83 N CB 0.406 38.882 38.487 -0.019 0.000 1.060 83 N HN 0.754 nan 8.380 nan 0.000 0.468 84 I N -0.871 119.689 120.570 -0.017 0.000 2.545 84 I HA 0.478 4.649 4.170 0.001 0.000 0.292 84 I C -0.735 175.374 176.117 -0.013 0.000 1.040 84 I CA -1.002 60.288 61.300 -0.017 0.000 1.068 84 I CB 1.721 39.709 38.000 -0.020 0.000 1.251 84 I HN 0.041 nan 8.210 nan 0.000 0.424 85 I N 5.309 125.872 120.570 -0.012 0.000 2.304 85 I HA 0.445 4.616 4.170 0.001 0.000 0.291 85 I C 0.970 177.080 176.117 -0.011 0.000 1.018 85 I CA 0.107 61.401 61.300 -0.009 0.000 1.260 85 I CB 0.579 38.574 38.000 -0.009 0.000 1.390 85 I HN 0.882 nan 8.210 nan 0.000 0.475 86 G N 5.785 114.580 108.800 -0.008 0.000 2.537 86 G HA2 0.368 4.329 3.960 0.001 0.000 0.297 86 G HA3 0.368 4.329 3.960 0.001 0.000 0.297 86 G C 0.896 175.792 174.900 -0.006 0.000 1.310 86 G CA -0.534 44.560 45.100 -0.009 0.000 1.027 86 G HN 0.579 nan 8.290 nan 0.000 0.505 87 R N 0.138 120.634 120.500 -0.006 0.000 2.127 87 R HA -0.141 4.200 4.340 0.001 0.000 0.238 87 R C 2.413 178.714 176.300 0.001 0.000 1.134 87 R CA 1.436 57.533 56.100 -0.004 0.000 0.975 87 R CB -0.202 30.096 30.300 -0.004 0.000 0.865 87 R HN 0.711 nan 8.270 nan 0.000 0.447 88 N N 1.376 120.079 118.700 0.005 0.000 2.149 88 N HA -0.204 4.537 4.740 0.001 0.000 0.188 88 N C 1.540 177.056 175.510 0.011 0.000 1.019 88 N CA 1.562 54.618 53.050 0.011 0.000 0.857 88 N CB -0.307 38.190 38.487 0.016 0.000 0.997 88 N HN 0.308 nan 8.380 nan 0.000 0.426 89 L N -0.306 120.922 121.223 0.008 0.000 2.408 89 L HA 0.215 4.556 4.340 0.001 0.000 0.215 89 L C 2.474 179.345 176.870 0.001 0.000 1.081 89 L CA 0.002 54.848 54.840 0.009 0.000 0.840 89 L CB -0.170 41.895 42.059 0.011 0.000 1.002 89 L HN -0.002 nan 8.230 nan 0.000 0.468 90 L N 0.309 121.528 121.223 -0.007 0.000 2.046 90 L HA -0.193 4.147 4.340 0.001 0.000 0.208 90 L C 2.871 179.730 176.870 -0.018 0.000 1.077 90 L CA 2.033 56.861 54.840 -0.018 0.000 0.747 90 L CB -0.973 41.074 42.059 -0.019 0.000 0.896 90 L HN 0.451 nan 8.230 nan 0.000 0.432 91 T N -3.212 111.338 114.554 -0.008 0.000 2.746 91 T HA -0.250 4.101 4.350 0.001 0.000 0.267 91 T C 1.766 176.466 174.700 0.001 0.000 1.039 91 T CA 1.139 63.236 62.100 -0.004 0.000 1.142 91 T CB -0.361 68.508 68.868 0.002 0.000 0.866 91 T HN 0.380 nan 8.240 nan 0.000 0.444 92 Q N 1.067 120.871 119.800 0.007 0.000 2.124 92 Q HA 0.027 4.368 4.340 0.001 0.000 0.202 92 Q C 2.399 178.414 176.000 0.025 0.000 0.977 92 Q CA 1.559 57.372 55.803 0.018 0.000 0.850 92 Q CB -0.510 28.242 28.738 0.024 0.000 0.901 92 Q HN 0.866 nan 8.270 nan 0.000 0.429 93 I N -3.834 116.740 120.570 0.007 0.000 3.735 93 I HA 0.337 4.507 4.170 0.001 0.000 0.310 93 I C 0.814 176.887 176.117 -0.072 0.000 1.270 93 I CA 0.527 61.823 61.300 -0.007 0.000 1.207 93 I CB -0.077 37.894 38.000 -0.048 0.000 1.013 93 I HN 0.153 nan 8.210 nan 0.000 0.452 94 G N 1.213 109.991 108.800 -0.037 0.000 2.160 94 G HA2 -0.247 3.714 3.960 0.001 0.000 0.244 94 G HA3 -0.247 3.714 3.960 0.001 0.000 0.244 94 G C 0.186 175.051 174.900 -0.058 0.000 1.022 94 G CA -0.042 45.037 45.100 -0.036 0.000 0.741 94 G HN 0.523 nan 8.290 nan 0.000 0.508 95 C N 1.500 120.762 119.300 -0.064 0.000 2.632 95 C HA 0.674 5.135 4.460 0.001 0.000 0.415 95 C C 1.199 176.171 174.990 -0.030 0.000 1.332 95 C CA 0.726 59.710 59.018 -0.057 0.000 1.874 95 C CB -0.278 27.430 27.740 -0.052 0.000 2.596 95 C HN 0.927 nan 8.230 nan 0.000 0.590 96 T N 1.805 116.345 114.554 -0.022 0.000 2.883 96 T HA 0.685 5.036 4.350 0.001 0.000 0.296 96 T C -0.867 173.838 174.700 0.008 0.000 1.117 96 T CA -0.820 61.277 62.100 -0.005 0.000 1.006 96 T CB 0.791 69.656 68.868 -0.006 0.000 1.191 96 T HN 0.432 nan 8.240 nan 0.000 0.508 97 L N 2.104 123.346 121.223 0.032 0.000 2.312 97 L HA 0.559 4.900 4.340 0.001 0.000 0.281 97 L C 0.117 177.048 176.870 0.102 0.000 1.070 97 L CA -0.835 54.048 54.840 0.071 0.000 0.805 97 L CB 0.826 42.944 42.059 0.098 0.000 1.174 97 L HN 0.673 nan 8.230 nan 0.000 0.434 98 N N 3.491 122.270 118.700 0.132 0.000 2.310 98 N HA 0.636 5.377 4.740 0.001 0.000 0.292 98 N C -1.212 174.433 175.510 0.224 0.000 1.049 98 N CA -0.349 52.756 53.050 0.092 0.000 0.849 98 N CB 2.824 41.326 38.487 0.025 0.000 1.532 98 N HN 0.414 nan 8.380 nan 0.000 0.479 99 F N 0.000 119.936 119.950 -0.023 0.000 2.286 99 F HA 0.000 4.527 4.527 0.000 0.000 0.279 99 F CA 0.000 57.986 58.000 -0.023 0.000 1.383 99 F CB 0.000 38.979 39.000 -0.036 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574