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 3phv_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 0.000 177.313 177.300 0.021 0.000 1.155 1 P CA 0.000 63.137 63.100 0.061 0.000 0.800 1 P CB 0.000 31.744 31.700 0.074 0.000 0.726 2 Q N 4.129 123.945 119.800 0.026 0.000 2.271 2 Q HA 0.547 4.887 4.340 0.000 0.000 0.258 2 Q C -0.891 175.128 176.000 0.031 0.000 0.936 2 Q CA -0.455 55.360 55.803 0.021 0.000 0.909 2 Q CB 1.401 30.154 28.738 0.024 0.000 1.253 2 Q HN 0.638 nan 8.270 nan 0.000 0.440 3 I N 0.780 121.366 120.570 0.028 0.000 2.545 3 I HA 0.480 4.650 4.170 0.000 0.000 0.292 3 I C -0.501 175.641 176.117 0.041 0.000 1.040 3 I CA -0.720 60.603 61.300 0.039 0.000 1.068 3 I CB 1.666 39.683 38.000 0.028 0.000 1.251 3 I HN 0.393 nan 8.210 nan 0.000 0.424 4 T N 5.529 120.125 114.554 0.071 0.000 2.849 4 T HA 0.513 4.863 4.350 0.000 0.000 0.284 4 T C 0.835 175.547 174.700 0.021 0.000 1.004 4 T CA -0.463 61.678 62.100 0.069 0.000 1.021 4 T CB 1.360 70.369 68.868 0.234 0.000 1.013 4 T HN 0.604 nan 8.240 nan 0.000 0.527 5 L N -0.405 120.755 121.223 -0.105 0.000 3.073 5 L HA 0.375 4.716 4.340 0.000 0.000 0.242 5 L C 0.594 177.357 176.870 -0.179 0.000 1.317 5 L CA -0.431 54.332 54.840 -0.129 0.000 1.081 5 L CB -0.474 41.511 42.059 -0.124 0.000 1.456 5 L HN 0.679 nan 8.230 nan 0.000 0.525 6 W N 0.880 122.182 121.300 0.003 0.000 2.905 6 W HA 0.092 4.752 4.660 0.001 0.000 0.251 6 W C 1.031 177.550 176.519 -0.000 0.000 1.305 6 W CA -0.030 57.315 57.345 0.001 0.000 1.465 6 W CB 0.503 29.965 29.460 0.002 0.000 1.122 6 W HN 0.318 nan 8.180 nan 0.000 0.659 7 Q N 0.373 120.282 119.800 0.182 0.000 2.443 7 Q HA 0.152 4.492 4.340 0.000 0.000 0.258 7 Q C -0.408 175.633 176.000 0.067 0.000 0.967 7 Q CA -0.894 54.977 55.803 0.113 0.000 0.951 7 Q CB 0.767 29.575 28.738 0.117 0.000 1.459 7 Q HN 0.195 nan 8.270 nan 0.000 0.415 8 R N 2.813 123.338 120.500 0.041 0.000 3.568 8 R HA -0.081 4.259 4.340 0.000 0.000 0.179 8 R C -1.927 174.389 176.300 0.026 0.000 0.664 8 R CA 0.047 56.163 56.100 0.025 0.000 0.918 8 R CB -0.807 29.504 30.300 0.019 0.000 1.034 8 R HN 0.433 nan 8.270 nan 0.000 0.320 9 P HA 0.105 nan 4.420 nan 0.000 0.268 9 P C -0.829 176.480 177.300 0.015 0.000 1.485 9 P CA 0.093 63.203 63.100 0.016 0.000 1.102 9 P CB 0.330 32.033 31.700 0.006 0.000 1.501 10 L N 4.090 125.325 121.223 0.020 0.000 2.349 10 L HA 0.613 4.953 4.340 0.000 0.000 0.278 10 L C 0.540 177.422 176.870 0.020 0.000 0.996 10 L CA -0.993 53.858 54.840 0.018 0.000 0.825 10 L CB 2.037 44.107 42.059 0.019 0.000 1.243 10 L HN 0.101 nan 8.230 nan 0.000 0.412 11 V N -0.964 118.961 119.914 0.019 0.000 3.155 11 V HA 0.676 4.796 4.120 0.000 0.000 0.313 11 V C -0.067 176.041 176.094 0.023 0.000 1.162 11 V CA -0.563 61.750 62.300 0.023 0.000 1.048 11 V CB 2.024 33.860 31.823 0.022 0.000 1.092 11 V HN 0.590 nan 8.190 nan 0.000 0.447 12 T N 2.488 117.058 114.554 0.027 0.000 2.882 12 T HA 0.721 5.071 4.350 0.000 0.000 0.287 12 T C -0.095 174.623 174.700 0.029 0.000 0.992 12 T CA -0.022 62.093 62.100 0.026 0.000 1.076 12 T CB 0.512 69.395 68.868 0.025 0.000 0.961 12 T HN 0.770 nan 8.240 nan 0.000 0.490 13 I N 0.492 121.077 120.570 0.024 0.000 3.133 13 I HA 0.782 4.952 4.170 0.000 0.000 0.311 13 I C -0.942 175.188 176.117 0.022 0.000 1.072 13 I CA -1.471 59.844 61.300 0.026 0.000 1.015 13 I CB 1.825 39.838 38.000 0.023 0.000 1.233 13 I HN 0.327 nan 8.210 nan 0.000 0.473 14 K N 3.706 124.118 120.400 0.021 0.000 2.601 14 K HA 0.549 4.869 4.320 0.000 0.000 0.249 14 K C -1.263 175.345 176.600 0.014 0.000 0.966 14 K CA -0.423 55.873 56.287 0.015 0.000 0.827 14 K CB 2.241 34.749 32.500 0.012 0.000 1.178 14 K HN 0.612 nan 8.250 nan 0.000 0.437 15 I N -0.348 120.228 120.570 0.009 0.000 2.466 15 I HA 0.509 4.679 4.170 0.000 0.000 0.279 15 I C 0.192 176.306 176.117 -0.005 0.000 1.033 15 I CA -0.463 60.839 61.300 0.004 0.000 1.123 15 I CB 0.791 38.795 38.000 0.008 0.000 1.237 15 I HN 0.706 nan 8.210 nan 0.000 0.460 16 G N 4.683 113.476 108.800 -0.011 0.000 2.222 16 G HA2 0.020 3.980 3.960 0.000 0.000 0.234 16 G HA3 0.020 3.980 3.960 0.000 0.000 0.234 16 G C 1.112 176.007 174.900 -0.009 0.000 0.698 16 G CA 0.719 45.810 45.100 -0.016 0.000 1.094 16 G HN 2.056 nan 8.290 nan 0.000 0.316 17 G N 1.458 110.254 108.800 -0.005 0.000 2.934 17 G HA2 -0.388 3.572 3.960 0.000 0.000 0.231 17 G HA3 -0.388 3.572 3.960 0.000 0.000 0.231 17 G C 0.797 175.697 174.900 0.001 0.000 1.235 17 G CA 1.412 46.510 45.100 -0.002 0.000 0.812 17 G HN 1.495 nan 8.290 nan 0.000 0.521 18 Q N 1.268 121.068 119.800 0.001 0.000 2.242 18 Q HA 0.503 4.844 4.340 0.000 0.000 0.284 18 Q C 0.852 176.856 176.000 0.007 0.000 1.130 18 Q CA 0.231 56.036 55.803 0.004 0.000 0.940 18 Q CB 0.234 28.975 28.738 0.005 0.000 1.146 18 Q HN 0.547 nan 8.270 nan 0.000 0.388 19 L N 3.401 124.629 121.223 0.008 0.000 2.426 19 L HA 0.241 4.581 4.340 0.000 0.000 0.271 19 L C 0.576 177.453 176.870 0.011 0.000 1.169 19 L CA 0.375 55.221 54.840 0.010 0.000 0.836 19 L CB 0.486 42.551 42.059 0.010 0.000 1.112 19 L HN 0.595 nan 8.230 nan 0.000 0.465 20 K N 2.088 122.496 120.400 0.013 0.000 2.250 20 K HA 0.589 4.909 4.320 0.000 0.000 0.261 20 K C -1.435 175.174 176.600 0.015 0.000 1.047 20 K CA -0.900 55.395 56.287 0.014 0.000 0.884 20 K CB 2.292 34.800 32.500 0.014 0.000 1.476 20 K HN 0.372 nan 8.250 nan 0.000 0.445 21 E N 0.136 120.345 120.200 0.014 0.000 2.311 21 E HA 0.573 4.923 4.350 0.000 0.000 0.281 21 E C -2.124 174.485 176.600 0.014 0.000 0.905 21 E CA -0.445 55.964 56.400 0.015 0.000 0.778 21 E CB 1.846 31.555 29.700 0.014 0.000 1.240 21 E HN 0.729 nan 8.360 nan 0.000 0.410 22 A N 3.819 126.647 122.820 0.014 0.000 2.552 22 A HA 0.694 5.014 4.320 0.000 0.000 0.288 22 A C -1.478 176.112 177.584 0.011 0.000 1.193 22 A CA -0.809 51.235 52.037 0.012 0.000 0.713 22 A CB 1.108 20.115 19.000 0.012 0.000 1.305 22 A HN 0.576 nan 8.150 nan 0.000 0.424 23 L N 0.985 122.213 121.223 0.008 0.000 2.265 23 L HA 0.320 4.660 4.340 0.000 0.000 0.288 23 L C -0.684 176.188 176.870 0.004 0.000 1.058 23 L CA -0.319 54.525 54.840 0.006 0.000 0.809 23 L CB 0.940 43.002 42.059 0.005 0.000 1.179 23 L HN 0.575 nan 8.230 nan 0.000 0.429 24 L N 4.235 125.459 121.223 0.002 0.000 2.404 24 L HA 0.117 4.457 4.340 0.000 0.000 0.277 24 L C -0.006 176.862 176.870 -0.004 0.000 1.184 24 L CA -0.059 54.779 54.840 -0.004 0.000 1.013 24 L CB -0.032 42.022 42.059 -0.007 0.000 1.318 24 L HN 0.508 nan 8.230 nan 0.000 0.435 25 D N 1.908 122.306 120.400 -0.003 0.000 2.411 25 D HA 0.038 4.678 4.640 0.000 0.000 0.225 25 D C 1.132 177.430 176.300 -0.002 0.000 1.156 25 D CA -0.234 53.764 54.000 -0.003 0.000 0.874 25 D CB 1.272 42.072 40.800 -0.001 0.000 1.034 25 D HN 0.437 nan 8.370 nan 0.000 0.502 26 T N 0.347 114.900 114.554 -0.003 0.000 3.324 26 T HA 0.274 4.624 4.350 0.000 0.000 0.250 26 T C 1.122 175.823 174.700 0.000 0.000 1.059 26 T CA -0.159 61.941 62.100 -0.000 0.000 0.951 26 T CB 0.036 68.906 68.868 0.003 0.000 1.030 26 T HN 0.276 nan 8.240 nan 0.000 0.576 27 G N -0.248 108.552 108.800 -0.001 0.000 3.528 27 G HA2 0.601 4.561 3.960 0.000 0.000 0.266 27 G HA3 0.601 4.561 3.960 0.000 0.000 0.266 27 G C 0.191 175.092 174.900 0.002 0.000 1.004 27 G CA 0.028 45.128 45.100 -0.001 0.000 0.853 27 G HN 0.767 nan 8.290 nan 0.000 0.501 28 A N -0.033 122.788 122.820 0.003 0.000 2.340 28 A HA 0.676 4.996 4.320 0.000 0.000 0.331 28 A C 0.123 177.711 177.584 0.006 0.000 1.140 28 A CA -0.369 51.671 52.037 0.005 0.000 0.801 28 A CB 1.495 20.497 19.000 0.005 0.000 1.234 28 A HN 0.017 nan 8.150 nan 0.000 0.469 29 D N 0.036 120.441 120.400 0.008 0.000 2.259 29 D HA 0.105 4.746 4.640 0.000 0.000 0.216 29 D C -0.445 175.861 176.300 0.009 0.000 0.961 29 D CA 1.123 55.128 54.000 0.009 0.000 0.878 29 D CB 0.162 40.968 40.800 0.010 0.000 1.009 29 D HN 0.738 nan 8.370 nan 0.000 0.490 30 D N -0.861 119.544 120.400 0.009 0.000 2.326 30 D HA 0.358 4.998 4.640 0.000 0.000 0.251 30 D C -0.631 175.674 176.300 0.008 0.000 1.023 30 D CA -0.448 53.557 54.000 0.008 0.000 0.966 30 D CB 1.234 42.036 40.800 0.005 0.000 1.156 30 D HN -0.289 nan 8.370 nan 0.000 0.494 31 T N 0.647 115.207 114.554 0.011 0.000 2.756 31 T HA 0.493 4.843 4.350 0.000 0.000 0.290 31 T C -1.100 173.607 174.700 0.012 0.000 0.985 31 T CA -0.489 61.619 62.100 0.013 0.000 0.955 31 T CB 0.657 69.536 68.868 0.019 0.000 0.930 31 T HN 0.135 nan 8.240 nan 0.000 0.451 32 V N 5.865 125.783 119.914 0.007 0.000 2.735 32 V HA 0.773 4.894 4.120 0.000 0.000 0.310 32 V C -1.153 174.944 176.094 0.005 0.000 1.061 32 V CA -0.575 61.725 62.300 0.001 0.000 0.913 32 V CB 1.950 33.767 31.823 -0.010 0.000 1.005 32 V HN 0.731 nan 8.190 nan 0.000 0.428 33 L N 3.048 124.275 121.223 0.006 0.000 2.183 33 L HA 0.598 4.938 4.340 0.000 0.000 0.253 33 L C 0.028 176.900 176.870 0.002 0.000 1.048 33 L CA -0.572 54.273 54.840 0.009 0.000 0.890 33 L CB 1.677 43.750 42.059 0.023 0.000 1.476 33 L HN 0.660 nan 8.230 nan 0.000 0.455 34 E N 0.581 120.785 120.200 0.006 0.000 2.384 34 E HA -0.018 4.332 4.350 0.000 0.000 0.266 34 E C -0.513 176.089 176.600 0.003 0.000 1.012 34 E CA -0.051 56.350 56.400 0.003 0.000 0.901 34 E CB 0.502 30.206 29.700 0.007 0.000 0.967 34 E HN 0.206 nan 8.360 nan 0.000 0.435 35 E N 5.052 125.248 120.200 -0.007 0.000 1.909 35 E HA -0.065 4.285 4.350 0.000 0.000 0.253 35 E C -0.524 176.080 176.600 0.007 0.000 1.268 35 E CA 0.325 56.719 56.400 -0.010 0.000 0.999 35 E CB -0.147 29.538 29.700 -0.025 0.000 1.072 35 E HN 0.400 nan 8.360 nan 0.000 0.428 36 M N 0.959 120.573 119.600 0.023 0.000 2.602 36 M HA 0.374 4.854 4.480 0.000 0.000 0.312 36 M C -0.821 175.509 176.300 0.050 0.000 1.181 36 M CA -0.693 54.624 55.300 0.028 0.000 0.910 36 M CB 1.924 34.537 32.600 0.021 0.000 1.723 36 M HN -0.090 nan 8.290 nan 0.000 0.459 37 S N 4.330 120.057 115.700 0.045 0.000 2.405 37 S HA 0.506 4.976 4.470 0.000 0.000 0.291 37 S C -0.136 174.476 174.600 0.021 0.000 1.137 37 S CA -0.713 57.527 58.200 0.066 0.000 1.061 37 S CB -0.487 62.752 63.200 0.065 0.000 1.001 37 S HN 0.640 nan 8.310 nan 0.000 0.507 38 L N 4.921 126.135 121.223 -0.014 0.000 2.290 38 L HA 0.379 4.719 4.340 0.000 0.000 0.284 38 L C -1.943 174.784 176.870 -0.239 0.000 1.078 38 L CA -2.019 52.674 54.840 -0.246 0.000 0.815 38 L CB 0.343 42.015 42.059 -0.645 0.000 1.162 38 L HN 0.358 nan 8.230 nan 0.000 0.435 39 P HA 0.341 nan 4.420 nan 0.000 0.271 39 P C -0.059 177.123 177.300 -0.196 0.000 1.233 39 P CA 0.135 63.166 63.100 -0.114 0.000 0.764 39 P CB 1.253 32.904 31.700 -0.081 0.000 0.825 40 G N 2.329 111.054 108.800 -0.125 0.000 2.356 40 G HA2 0.320 4.280 3.960 0.000 0.000 0.300 40 G HA3 0.320 4.280 3.960 0.000 0.000 0.300 40 G C -1.584 173.392 174.900 0.128 0.000 1.331 40 G CA -1.037 44.013 45.100 -0.083 0.000 0.905 40 G HN 0.765 nan 8.290 nan 0.000 0.587 41 R N -1.033 119.594 120.500 0.211 0.000 2.393 41 R HA 0.761 5.101 4.340 0.000 0.000 0.310 41 R C -0.402 176.121 176.300 0.372 0.000 0.968 41 R CA -0.793 55.418 56.100 0.184 0.000 0.867 41 R CB 1.221 31.529 30.300 0.012 0.000 1.124 41 R HN 1.135 nan 8.270 nan 0.000 0.450 42 W N 2.352 123.728 121.300 0.127 0.000 2.736 42 W HA 0.672 5.332 4.660 0.000 0.000 0.355 42 W C -1.481 174.971 176.519 -0.113 0.000 1.102 42 W CA -1.685 55.563 57.345 -0.161 0.000 1.164 42 W CB 1.014 30.114 29.460 -0.599 0.000 1.422 42 W HN 0.538 nan 8.180 nan 0.000 0.572 43 K N 2.805 123.400 120.400 0.325 0.000 2.613 43 K HA 0.457 4.777 4.320 0.000 0.000 0.248 43 K C -2.693 174.003 176.600 0.160 0.000 0.959 43 K CA -2.066 54.344 56.287 0.204 0.000 0.855 43 K CB 1.537 34.084 32.500 0.078 0.000 1.143 43 K HN 0.099 nan 8.250 nan 0.000 0.437 44 P HA 0.038 nan 4.420 nan 0.000 0.264 44 P C -1.079 176.193 177.300 -0.047 0.000 1.193 44 P CA 0.067 63.175 63.100 0.014 0.000 0.763 44 P CB 0.624 32.357 31.700 0.055 0.000 0.810 45 K N 2.381 122.715 120.400 -0.110 0.000 2.480 45 K HA 0.725 5.045 4.320 0.000 0.000 0.258 45 K C -1.110 175.380 176.600 -0.183 0.000 0.990 45 K CA -0.985 55.228 56.287 -0.123 0.000 0.857 45 K CB 1.820 34.261 32.500 -0.098 0.000 1.384 45 K HN 0.297 nan 8.250 nan 0.000 0.446 46 M N 2.968 122.433 119.600 -0.225 0.000 2.386 46 M HA 0.456 4.936 4.480 0.000 0.000 0.293 46 M C -1.294 174.841 176.300 -0.276 0.000 1.120 46 M CA -0.550 54.541 55.300 -0.348 0.000 0.909 46 M CB 1.453 33.658 32.600 -0.658 0.000 1.661 46 M HN 0.445 nan 8.290 nan 0.000 0.452 47 I N 0.565 121.032 120.570 -0.172 0.000 3.654 47 I HA 0.963 5.133 4.170 0.000 0.000 0.278 47 I C 0.400 176.607 176.117 0.150 0.000 1.193 47 I CA -0.754 60.545 61.300 -0.002 0.000 1.087 47 I CB 1.774 39.769 38.000 -0.009 0.000 1.372 47 I HN 0.762 nan 8.210 nan 0.000 0.507 48 G N -0.904 107.993 108.800 0.160 0.000 2.523 48 G HA2 0.605 4.565 3.960 0.000 0.000 0.291 48 G HA3 0.605 4.565 3.960 0.000 0.000 0.291 48 G C -1.271 173.680 174.900 0.086 0.000 1.450 48 G CA -0.186 45.025 45.100 0.185 0.000 0.790 48 G HN 1.016 nan 8.290 nan 0.000 0.496 49 G N -0.640 108.195 108.800 0.059 0.000 1.843 49 G HA2 0.542 4.502 3.960 0.000 0.000 0.278 49 G HA3 0.542 4.502 3.960 0.000 0.000 0.278 49 G C -0.189 174.721 174.900 0.017 0.000 1.708 49 G CA -0.009 45.107 45.100 0.028 0.000 0.918 49 G HN 1.809 nan 8.290 nan 0.000 0.661 50 I N 0.630 121.203 120.570 0.005 0.000 7.627 50 I HA -0.141 4.029 4.170 0.000 0.000 0.126 50 I C 1.549 177.668 176.117 0.003 0.000 1.803 50 I CA 1.690 62.989 61.300 -0.000 0.000 2.130 50 I CB -1.133 36.867 38.000 0.001 0.000 3.611 50 I HN 2.222 nan 8.210 nan 0.000 0.197 51 G N 1.363 110.161 108.800 -0.003 0.000 2.541 51 G HA2 0.309 4.269 3.960 0.000 0.000 0.201 51 G HA3 0.309 4.269 3.960 0.000 0.000 0.201 51 G C 1.204 176.106 174.900 0.004 0.000 1.026 51 G CA 0.451 45.552 45.100 0.001 0.000 0.687 51 G HN 2.136 nan 8.290 nan 0.000 0.492 52 G N 0.296 109.109 108.800 0.023 0.000 2.754 52 G HA2 -0.012 3.948 3.960 0.000 0.000 0.241 52 G HA3 -0.012 3.948 3.960 0.000 0.000 0.241 52 G C 0.269 175.291 174.900 0.204 0.000 1.281 52 G CA 0.302 45.431 45.100 0.048 0.000 0.971 52 G HN 1.220 nan 8.290 nan 0.000 0.569 53 F N 2.217 122.158 119.950 -0.015 0.000 2.431 53 F HA 0.262 4.789 4.527 0.000 0.000 0.306 53 F C 1.382 177.169 175.800 -0.021 0.000 1.259 53 F CA -0.183 57.807 58.000 -0.017 0.000 0.993 53 F CB -1.343 37.648 39.000 -0.015 0.000 1.387 53 F HN 0.285 nan 8.300 nan 0.000 0.636 54 I N 2.065 122.714 120.570 0.131 0.000 2.385 54 I HA 0.143 4.313 4.170 0.000 0.000 0.294 54 I C 0.422 176.485 176.117 -0.090 0.000 0.988 54 I CA -0.662 60.645 61.300 0.011 0.000 1.265 54 I CB 1.194 39.202 38.000 0.014 0.000 1.388 54 I HN 0.131 nan 8.210 nan 0.000 0.480 55 K N 5.876 126.209 120.400 -0.112 0.000 2.276 55 K HA 0.444 4.764 4.320 0.000 0.000 0.285 55 K C -0.757 175.744 176.600 -0.166 0.000 1.062 55 K CA -0.429 55.761 56.287 -0.161 0.000 0.918 55 K CB 0.680 33.100 32.500 -0.132 0.000 1.055 55 K HN 0.431 nan 8.250 nan 0.000 0.477 56 V N 1.693 121.495 119.914 -0.187 0.000 3.234 56 V HA 0.605 4.725 4.120 0.000 0.000 0.317 56 V C -0.451 175.472 176.094 -0.284 0.000 1.147 56 V CA -1.175 61.003 62.300 -0.203 0.000 1.037 56 V CB 1.591 33.322 31.823 -0.153 0.000 1.148 56 V HN 0.808 nan 8.190 nan 0.000 0.455 57 R N 0.824 121.106 120.500 -0.363 0.000 2.443 57 R HA 0.444 4.784 4.340 0.000 0.000 0.287 57 R C -0.242 175.749 176.300 -0.516 0.000 1.425 57 R CA -0.379 55.373 56.100 -0.580 0.000 1.300 57 R CB 0.711 30.419 30.300 -0.987 0.000 1.129 57 R HN 0.872 nan 8.270 nan 0.000 0.577 58 Q N 2.872 122.486 119.800 -0.311 0.000 2.263 58 Q HA -0.010 4.330 4.340 0.000 0.000 0.289 58 Q C -1.332 174.532 176.000 -0.227 0.000 1.061 58 Q CA 0.384 56.076 55.803 -0.185 0.000 0.927 58 Q CB 0.454 29.152 28.738 -0.067 0.000 1.154 58 Q HN 0.583 nan 8.270 nan 0.000 0.378 59 Y N 2.755 123.099 120.300 0.074 0.000 2.446 59 Y HA 0.205 4.756 4.550 0.000 0.000 0.338 59 Y C 0.321 176.258 175.900 0.062 0.000 1.055 59 Y CA -1.129 57.027 58.100 0.093 0.000 1.101 59 Y CB 1.966 40.474 38.460 0.081 0.000 1.221 59 Y HN 0.752 nan 8.280 nan 0.000 0.460 60 D N 0.332 120.892 120.400 0.267 0.000 2.338 60 D HA -0.020 4.620 4.640 0.000 0.000 0.224 60 D C 0.403 176.762 176.300 0.098 0.000 0.967 60 D CA 0.967 55.053 54.000 0.143 0.000 0.896 60 D CB 0.528 41.392 40.800 0.108 0.000 1.028 60 D HN 0.600 nan 8.370 nan 0.000 0.493 61 Q N 0.656 120.505 119.800 0.081 0.000 2.215 61 Q HA 0.216 4.556 4.340 0.000 0.000 0.337 61 Q C -0.635 175.386 176.000 0.036 0.000 0.887 61 Q CA -0.167 55.666 55.803 0.049 0.000 1.134 61 Q CB 0.756 29.516 28.738 0.036 0.000 1.303 61 Q HN 0.069 nan 8.270 nan 0.000 0.421 62 I N 2.124 122.720 120.570 0.044 0.000 2.668 62 I HA -0.074 4.096 4.170 0.000 0.000 0.285 62 I C 0.344 176.473 176.117 0.020 0.000 1.168 62 I CA 0.041 61.354 61.300 0.022 0.000 1.424 62 I CB 0.127 38.136 38.000 0.016 0.000 1.377 62 I HN 0.329 nan 8.210 nan 0.000 0.560 63 L N 9.000 130.229 121.223 0.009 0.000 2.401 63 L HA 0.320 4.660 4.340 0.000 0.000 0.283 63 L C -0.135 176.744 176.870 0.015 0.000 1.151 63 L CA 0.195 55.043 54.840 0.012 0.000 0.942 63 L CB -0.378 41.685 42.059 0.007 0.000 1.283 63 L HN 0.343 nan 8.230 nan 0.000 0.442 64 I N 3.693 124.277 120.570 0.023 0.000 2.441 64 I HA 0.229 4.399 4.170 0.000 0.000 0.287 64 I C 0.496 176.632 176.117 0.032 0.000 1.049 64 I CA 0.079 61.394 61.300 0.025 0.000 1.381 64 I CB 0.796 38.813 38.000 0.028 0.000 1.409 64 I HN 0.527 nan 8.210 nan 0.000 0.523 65 E N 7.129 127.347 120.200 0.031 0.000 2.092 65 E HA 0.429 4.779 4.350 0.000 0.000 0.271 65 E C -1.147 175.485 176.600 0.053 0.000 0.919 65 E CA -0.630 55.796 56.400 0.042 0.000 0.760 65 E CB 1.836 31.553 29.700 0.028 0.000 1.106 65 E HN 0.539 nan 8.360 nan 0.000 0.408 66 I N 2.639 123.256 120.570 0.079 0.000 2.418 66 I HA 0.223 4.393 4.170 0.000 0.000 0.287 66 I C -0.101 176.105 176.117 0.148 0.000 1.008 66 I CA -0.413 60.936 61.300 0.082 0.000 1.104 66 I CB 0.956 38.985 38.000 0.047 0.000 1.264 66 I HN 0.657 nan 8.210 nan 0.000 0.438 67 C N 6.157 125.533 119.300 0.126 0.000 4.165 67 C HA -0.147 4.313 4.460 0.000 0.000 0.299 67 C C 1.587 176.753 174.990 0.292 0.000 1.445 67 C CA 1.082 60.200 59.018 0.167 0.000 2.029 67 C CB -2.631 25.180 27.740 0.118 0.000 1.288 67 C HN 1.471 nan 8.230 nan 0.000 0.752 68 G N -1.426 107.467 108.800 0.155 0.000 2.234 68 G HA2 -0.213 3.747 3.960 0.000 0.000 0.235 68 G HA3 -0.213 3.747 3.960 0.000 0.000 0.235 68 G C -0.339 174.461 174.900 -0.167 0.000 0.997 68 G CA 0.425 45.506 45.100 -0.033 0.000 0.623 68 G HN 0.864 nan 8.290 nan 0.000 0.514 69 H N 1.941 121.015 119.070 0.007 0.000 2.604 69 H HA 0.585 5.141 4.556 0.000 0.000 0.306 69 H C 0.570 175.902 175.328 0.006 0.000 1.075 69 H CA -0.385 55.667 56.048 0.006 0.000 1.357 69 H CB 0.907 30.673 29.762 0.007 0.000 1.426 69 H HN 0.098 nan 8.280 nan 0.000 0.470 70 K N 1.930 122.374 120.400 0.074 0.000 2.258 70 K HA 0.654 4.974 4.320 0.000 0.000 0.264 70 K C -0.176 176.465 176.600 0.068 0.000 1.007 70 K CA -0.337 55.981 56.287 0.052 0.000 0.941 70 K CB 1.165 33.679 32.500 0.024 0.000 0.966 70 K HN 0.789 nan 8.250 nan 0.000 0.480 71 A N 2.594 125.443 122.820 0.050 0.000 2.547 71 A HA 0.376 4.696 4.320 0.000 0.000 0.300 71 A C -0.579 177.024 177.584 0.032 0.000 1.061 71 A CA -0.919 51.144 52.037 0.043 0.000 0.808 71 A CB 0.492 19.520 19.000 0.046 0.000 1.304 71 A HN 0.735 nan 8.150 nan 0.000 0.393 72 I N 0.118 120.704 120.570 0.027 0.000 3.076 72 I HA 1.027 5.197 4.170 0.000 0.000 0.313 72 I C 0.382 176.516 176.117 0.027 0.000 1.053 72 I CA -0.380 60.936 61.300 0.025 0.000 1.048 72 I CB 2.263 40.275 38.000 0.021 0.000 1.264 72 I HN 1.780 nan 8.210 nan 0.000 0.498 73 G N 1.096 109.915 108.800 0.031 0.000 2.369 73 G HA2 0.190 4.150 3.960 0.000 0.000 0.307 73 G HA3 0.190 4.150 3.960 0.000 0.000 0.307 73 G C -0.562 174.365 174.900 0.046 0.000 1.327 73 G CA -0.313 44.807 45.100 0.034 0.000 0.963 73 G HN 1.093 nan 8.290 nan 0.000 0.590 74 T N -2.145 112.438 114.554 0.049 0.000 2.900 74 T HA 0.575 4.925 4.350 0.000 0.000 0.307 74 T C 0.127 174.865 174.700 0.063 0.000 1.065 74 T CA 0.477 62.617 62.100 0.066 0.000 1.105 74 T CB 1.357 70.259 68.868 0.056 0.000 0.979 74 T HN 2.172 nan 8.240 nan 0.000 0.544 75 V N 4.203 124.170 119.914 0.088 0.000 2.888 75 V HA 0.733 4.853 4.120 0.000 0.000 0.309 75 V C -1.622 174.523 176.094 0.086 0.000 1.114 75 V CA -1.045 61.303 62.300 0.081 0.000 0.940 75 V CB 1.919 33.800 31.823 0.096 0.000 1.021 75 V HN 0.974 nan 8.190 nan 0.000 0.426 76 L N 5.994 127.241 121.223 0.041 0.000 2.346 76 L HA 0.807 5.147 4.340 0.000 0.000 0.276 76 L C -0.472 176.388 176.870 -0.017 0.000 1.006 76 L CA -0.278 54.556 54.840 -0.009 0.000 0.817 76 L CB 2.190 44.231 42.059 -0.031 0.000 1.272 76 L HN 0.635 nan 8.230 nan 0.000 0.421 77 V N 0.910 120.783 119.914 -0.068 0.000 2.769 77 V HA 1.068 5.188 4.120 0.000 0.000 0.312 77 V C 0.208 176.226 176.094 -0.127 0.000 1.061 77 V CA -0.445 61.817 62.300 -0.063 0.000 0.931 77 V CB 1.221 33.050 31.823 0.009 0.000 1.010 77 V HN 0.908 nan 8.190 nan 0.000 0.433 78 G N 2.783 111.528 108.800 -0.091 0.000 2.320 78 G HA2 0.457 4.417 3.960 0.000 0.000 0.297 78 G HA3 0.457 4.417 3.960 0.000 0.000 0.297 78 G C -3.483 171.378 174.900 -0.065 0.000 1.344 78 G CA -0.828 44.209 45.100 -0.106 0.000 0.851 78 G HN 0.519 nan 8.290 nan 0.000 0.567 79 P HA 0.289 nan 4.420 nan 0.000 0.262 79 P C -0.152 177.132 177.300 -0.027 0.000 1.455 79 P CA 0.532 63.610 63.100 -0.038 0.000 1.217 79 P CB 0.012 31.690 31.700 -0.036 0.000 1.625 80 T N 3.910 118.451 114.554 -0.021 0.000 2.932 80 T HA 0.435 4.785 4.350 0.000 0.000 0.289 80 T C -1.230 173.466 174.700 -0.007 0.000 1.039 80 T CA -1.278 60.814 62.100 -0.013 0.000 1.024 80 T CB 1.362 70.223 68.868 -0.012 0.000 1.090 80 T HN 0.121 nan 8.240 nan 0.000 0.496 81 P HA 0.170 nan 4.420 nan 0.000 0.216 81 P C 0.192 177.493 177.300 0.000 0.000 1.154 81 P CA 0.438 63.537 63.100 -0.001 0.000 0.857 81 P CB 0.307 32.007 31.700 0.001 0.000 0.787 82 V N 0.753 120.668 119.914 0.001 0.000 2.680 82 V HA 0.391 4.511 4.120 0.000 0.000 0.309 82 V C -0.806 175.290 176.094 0.003 0.000 1.052 82 V CA -1.008 61.294 62.300 0.003 0.000 0.908 82 V CB 1.638 33.464 31.823 0.004 0.000 1.001 82 V HN -0.101 nan 8.190 nan 0.000 0.431 83 N N 4.933 123.637 118.700 0.006 0.000 2.483 83 N HA 0.432 5.172 4.740 0.000 0.000 0.264 83 N C -0.793 174.721 175.510 0.007 0.000 1.197 83 N CA 0.433 53.487 53.050 0.007 0.000 0.927 83 N CB 0.616 39.109 38.487 0.010 0.000 1.065 83 N HN 0.605 nan 8.380 nan 0.000 0.461 84 I N 2.474 123.049 120.570 0.007 0.000 2.499 84 I HA 0.307 4.477 4.170 0.000 0.000 0.288 84 I C -0.435 175.686 176.117 0.008 0.000 1.048 84 I CA -0.550 60.754 61.300 0.006 0.000 1.062 84 I CB 1.776 39.779 38.000 0.005 0.000 1.238 84 I HN 0.296 nan 8.210 nan 0.000 0.426 85 I N 5.910 126.484 120.570 0.006 0.000 2.282 85 I HA 0.302 4.473 4.170 0.000 0.000 0.290 85 I C 1.145 177.265 176.117 0.004 0.000 1.090 85 I CA 0.183 61.487 61.300 0.006 0.000 1.231 85 I CB 0.668 38.672 38.000 0.006 0.000 1.434 85 I HN 0.667 nan 8.210 nan 0.000 0.487 86 G N 4.106 112.910 108.800 0.006 0.000 2.590 86 G HA2 0.012 3.972 3.960 0.000 0.000 0.276 86 G HA3 0.012 3.972 3.960 0.000 0.000 0.276 86 G C 0.954 175.856 174.900 0.004 0.000 1.337 86 G CA -0.182 44.921 45.100 0.006 0.000 1.030 86 G HN 0.522 nan 8.290 nan 0.000 0.534 87 R N 0.606 121.108 120.500 0.004 0.000 2.082 87 R HA -0.161 4.179 4.340 0.000 0.000 0.234 87 R C 2.790 179.092 176.300 0.004 0.000 1.136 87 R CA 2.067 58.169 56.100 0.003 0.000 0.935 87 R CB -0.800 29.503 30.300 0.005 0.000 0.842 87 R HN 0.738 nan 8.270 nan 0.000 0.430 88 N N 0.179 118.883 118.700 0.007 0.000 2.139 88 N HA -0.263 4.477 4.740 0.000 0.000 0.199 88 N C 1.529 177.044 175.510 0.010 0.000 1.003 88 N CA 2.226 55.282 53.050 0.010 0.000 0.892 88 N CB -0.755 37.741 38.487 0.014 0.000 1.039 88 N HN 0.305 nan 8.380 nan 0.000 0.461 89 L N -0.331 120.897 121.223 0.008 0.000 2.189 89 L HA 0.218 4.558 4.340 0.000 0.000 0.199 89 L C 2.543 179.411 176.870 -0.004 0.000 1.074 89 L CA 0.353 55.197 54.840 0.006 0.000 0.783 89 L CB -0.333 41.731 42.059 0.010 0.000 0.955 89 L HN 0.069 nan 8.230 nan 0.000 0.460 90 L N -1.108 120.109 121.223 -0.010 0.000 2.081 90 L HA -0.269 4.071 4.340 0.000 0.000 0.212 90 L C 2.498 179.356 176.870 -0.021 0.000 1.080 90 L CA 1.508 56.335 54.840 -0.022 0.000 0.754 90 L CB -1.246 40.802 42.059 -0.018 0.000 0.893 90 L HN 0.306 nan 8.230 nan 0.000 0.433 91 T N -0.824 113.724 114.554 -0.010 0.000 2.624 91 T HA -0.338 4.013 4.350 0.000 0.000 0.268 91 T C 1.893 176.590 174.700 -0.005 0.000 1.041 91 T CA 1.944 64.041 62.100 -0.005 0.000 1.159 91 T CB -0.149 68.719 68.868 0.001 0.000 0.863 91 T HN 0.299 nan 8.240 nan 0.000 0.434 92 Q N 0.088 119.887 119.800 -0.001 0.000 2.424 92 Q HA 0.241 4.581 4.340 0.000 0.000 0.204 92 Q C 1.827 177.831 176.000 0.006 0.000 0.933 92 Q CA 0.253 56.059 55.803 0.006 0.000 0.929 92 Q CB 0.065 28.811 28.738 0.013 0.000 1.037 92 Q HN 0.738 nan 8.270 nan 0.000 0.511 93 I N -4.548 116.013 120.570 -0.016 0.000 3.928 93 I HA 0.387 4.557 4.170 0.000 0.000 0.335 93 I C 0.851 176.934 176.117 -0.057 0.000 1.325 93 I CA 0.867 62.144 61.300 -0.039 0.000 1.107 93 I CB 0.013 37.950 38.000 -0.106 0.000 1.014 93 I HN 0.219 nan 8.210 nan 0.000 0.400 94 G N 1.253 110.035 108.800 -0.029 0.000 2.205 94 G HA2 -0.326 3.634 3.960 0.000 0.000 0.261 94 G HA3 -0.326 3.634 3.960 0.000 0.000 0.261 94 G C 0.575 175.453 174.900 -0.037 0.000 0.980 94 G CA 0.110 45.196 45.100 -0.024 0.000 0.632 94 G HN 0.531 nan 8.290 nan 0.000 0.533 95 C N 2.418 121.684 119.300 -0.056 0.000 2.211 95 C HA 0.448 4.908 4.460 0.000 0.000 0.393 95 C C 1.198 176.169 174.990 -0.033 0.000 1.531 95 C CA 1.563 60.549 59.018 -0.054 0.000 1.465 95 C CB -1.089 26.617 27.740 -0.056 0.000 2.534 95 C HN 0.626 nan 8.230 nan 0.000 0.592 96 T N 6.031 120.567 114.554 -0.030 0.000 2.906 96 T HA 0.536 4.886 4.350 0.000 0.000 0.295 96 T C -0.914 173.776 174.700 -0.016 0.000 1.075 96 T CA -0.582 61.504 62.100 -0.024 0.000 1.005 96 T CB 1.464 70.314 68.868 -0.031 0.000 1.136 96 T HN 0.583 nan 8.240 nan 0.000 0.498 97 L N 2.552 123.769 121.223 -0.009 0.000 2.305 97 L HA 0.529 4.870 4.340 0.000 0.000 0.284 97 L C -0.877 175.984 176.870 -0.014 0.000 1.013 97 L CA -0.651 54.200 54.840 0.019 0.000 0.819 97 L CB 0.832 42.927 42.059 0.061 0.000 1.227 97 L HN 0.492 nan 8.230 nan 0.000 0.417 98 N N 6.195 124.897 118.700 0.004 0.000 2.707 98 N HA 0.373 5.113 4.740 0.000 0.000 0.235 98 N C -1.019 174.507 175.510 0.027 0.000 1.028 98 N CA -0.137 52.888 53.050 -0.042 0.000 0.906 98 N CB 0.551 39.028 38.487 -0.018 0.000 1.131 98 N HN 0.401 nan 8.380 nan 0.000 0.509 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 57.985 58.000 -0.025 0.000 1.383 99 F CB 0.000 38.978 39.000 -0.036 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574