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 1hpv_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 0.000 177.326 177.300 0.043 0.000 1.155 1 P CA 0.000 63.134 63.100 0.057 0.000 0.800 1 P CB 0.000 31.735 31.700 0.058 0.000 0.726 2 Q N 0.583 120.408 119.800 0.041 0.000 2.316 2 Q HA 0.691 5.023 4.340 -0.013 0.000 0.264 2 Q C -1.112 174.916 176.000 0.046 0.000 0.987 2 Q CA -0.696 55.131 55.803 0.041 0.000 0.852 2 Q CB 1.110 29.872 28.738 0.042 0.000 1.287 2 Q HN 0.371 nan 8.270 nan 0.000 0.448 3 I N 3.602 124.198 120.570 0.044 0.000 2.418 3 I HA 0.288 4.450 4.170 -0.013 0.000 0.287 3 I C 0.194 176.341 176.117 0.049 0.000 1.008 3 I CA -0.852 60.476 61.300 0.047 0.000 1.104 3 I CB 1.942 39.964 38.000 0.035 0.000 1.264 3 I HN 0.668 nan 8.210 nan 0.000 0.438 4 T N 3.554 118.155 114.554 0.080 0.000 2.899 4 T HA 0.355 4.697 4.350 -0.013 0.000 0.284 4 T C 0.435 175.148 174.700 0.021 0.000 1.004 4 T CA -0.735 61.417 62.100 0.086 0.000 1.043 4 T CB 1.602 70.618 68.868 0.246 0.000 1.013 4 T HN 0.269 nan 8.240 nan 0.000 0.518 5 L N 0.966 122.109 121.223 -0.135 0.000 2.783 5 L HA 0.314 4.646 4.340 -0.013 0.000 0.236 5 L C 0.897 177.596 176.870 -0.286 0.000 1.225 5 L CA -0.349 54.373 54.840 -0.196 0.000 1.026 5 L CB -1.694 40.234 42.059 -0.219 0.000 1.314 5 L HN 0.805 nan 8.230 nan 0.000 0.489 6 W N 0.260 121.557 121.300 -0.005 0.000 2.519 6 W HA -0.002 4.651 4.660 -0.013 0.000 0.266 6 W C 1.111 177.626 176.519 -0.006 0.000 1.253 6 W CA 0.251 57.593 57.345 -0.006 0.000 1.274 6 W CB 0.287 29.745 29.460 -0.004 0.000 1.114 6 W HN 0.217 nan 8.180 nan 0.000 0.596 7 Q N -0.569 119.326 119.800 0.159 0.000 2.451 7 Q HA 0.352 4.684 4.340 -0.013 0.000 0.281 7 Q C -0.306 175.718 176.000 0.040 0.000 1.099 7 Q CA -1.190 54.670 55.803 0.095 0.000 0.806 7 Q CB 2.069 30.866 28.738 0.099 0.000 1.419 7 Q HN -0.178 nan 8.270 nan 0.000 0.427 8 R N 2.272 122.786 120.500 0.024 0.000 2.537 8 R HA 0.018 4.350 4.340 -0.013 0.000 0.281 8 R C -1.924 174.384 176.300 0.012 0.000 0.988 8 R CA -0.600 55.504 56.100 0.007 0.000 1.077 8 R CB -0.004 30.299 30.300 0.005 0.000 0.932 8 R HN 0.290 nan 8.270 nan 0.000 0.409 9 P HA 0.059 nan 4.420 nan 0.000 0.244 9 P C -0.713 176.594 177.300 0.011 0.000 1.769 9 P CA 0.230 63.336 63.100 0.010 0.000 1.102 9 P CB 0.150 31.852 31.700 0.002 0.000 1.937 10 L N 2.575 123.807 121.223 0.015 0.000 2.334 10 L HA 0.568 4.900 4.340 -0.013 0.000 0.277 10 L C 0.515 177.395 176.870 0.016 0.000 1.075 10 L CA -0.775 54.073 54.840 0.012 0.000 0.804 10 L CB 1.844 43.909 42.059 0.011 0.000 1.174 10 L HN 0.066 nan 8.230 nan 0.000 0.438 11 V N 1.360 121.283 119.914 0.015 0.000 3.007 11 V HA 0.412 4.524 4.120 -0.013 0.000 0.311 11 V C -0.303 175.799 176.094 0.014 0.000 1.120 11 V CA -0.345 61.967 62.300 0.020 0.000 0.980 11 V CB 2.899 34.739 31.823 0.028 0.000 1.033 11 V HN 0.792 nan 8.190 nan 0.000 0.429 12 T N 6.531 121.093 114.554 0.013 0.000 2.794 12 T HA 0.550 4.892 4.350 -0.013 0.000 0.296 12 T C -0.150 174.555 174.700 0.008 0.000 0.949 12 T CA 0.183 62.287 62.100 0.007 0.000 1.101 12 T CB 0.163 69.033 68.868 0.003 0.000 0.905 12 T HN 0.660 nan 8.240 nan 0.000 0.516 13 I N -0.115 120.457 120.570 0.004 0.000 2.846 13 I HA 0.775 4.937 4.170 -0.013 0.000 0.307 13 I C -0.683 175.432 176.117 -0.004 0.000 1.053 13 I CA -1.282 60.020 61.300 0.004 0.000 1.050 13 I CB 2.310 40.312 38.000 0.003 0.000 1.239 13 I HN 0.365 nan 8.210 nan 0.000 0.439 14 K N 4.559 124.957 120.400 -0.004 0.000 2.545 14 K HA 0.669 4.981 4.320 -0.013 0.000 0.252 14 K C -1.966 174.627 176.600 -0.011 0.000 0.948 14 K CA -0.523 55.759 56.287 -0.009 0.000 0.827 14 K CB 1.487 33.983 32.500 -0.007 0.000 1.128 14 K HN 0.687 nan 8.250 nan 0.000 0.429 15 I N 1.825 122.382 120.570 -0.021 0.000 2.533 15 I HA 0.379 4.541 4.170 -0.013 0.000 0.290 15 I C 0.743 176.839 176.117 -0.036 0.000 1.056 15 I CA -0.684 60.598 61.300 -0.030 0.000 1.057 15 I CB 1.971 39.942 38.000 -0.047 0.000 1.240 15 I HN 0.720 nan 8.210 nan 0.000 0.423 16 G N 3.640 112.420 108.800 -0.032 0.000 2.379 16 G HA2 0.090 4.042 3.960 -0.013 0.000 0.297 16 G HA3 0.090 4.042 3.960 -0.013 0.000 0.297 16 G C 1.078 175.966 174.900 -0.021 0.000 1.004 16 G CA 0.810 45.892 45.100 -0.030 0.000 0.921 16 G HN 2.100 nan 8.290 nan 0.000 0.511 17 G N -2.231 106.560 108.800 -0.015 0.000 2.162 17 G HA2 -0.235 3.718 3.960 -0.013 0.000 0.260 17 G HA3 -0.235 3.718 3.960 -0.013 0.000 0.260 17 G C 0.173 175.065 174.900 -0.014 0.000 0.976 17 G CA 1.147 46.240 45.100 -0.011 0.000 0.655 17 G HN 1.167 nan 8.290 nan 0.000 0.533 18 Q N -0.754 119.035 119.800 -0.019 0.000 2.345 18 Q HA 0.740 5.073 4.340 -0.013 0.000 0.268 18 Q C -0.077 175.913 176.000 -0.018 0.000 1.054 18 Q CA -0.839 54.953 55.803 -0.019 0.000 0.835 18 Q CB 1.965 30.687 28.738 -0.026 0.000 1.339 18 Q HN 0.305 nan 8.270 nan 0.000 0.447 19 L N 1.986 123.200 121.223 -0.015 0.000 2.282 19 L HA 0.584 4.916 4.340 -0.013 0.000 0.288 19 L C -0.373 176.489 176.870 -0.013 0.000 1.033 19 L CA -0.451 54.382 54.840 -0.013 0.000 0.807 19 L CB 0.915 42.968 42.059 -0.010 0.000 1.209 19 L HN 0.423 nan 8.230 nan 0.000 0.423 20 K N 2.132 122.524 120.400 -0.013 0.000 2.482 20 K HA 0.509 4.821 4.320 -0.013 0.000 0.257 20 K C -1.177 175.418 176.600 -0.008 0.000 0.969 20 K CA -0.886 55.393 56.287 -0.013 0.000 0.842 20 K CB 2.838 35.327 32.500 -0.019 0.000 1.359 20 K HN 0.464 nan 8.250 nan 0.000 0.441 21 E N 0.629 120.825 120.200 -0.007 0.000 2.191 21 E HA 0.576 4.918 4.350 -0.013 0.000 0.278 21 E C -1.280 175.317 176.600 -0.004 0.000 0.972 21 E CA -0.709 55.689 56.400 -0.003 0.000 0.804 21 E CB 1.919 31.618 29.700 -0.001 0.000 1.110 21 E HN 0.569 nan 8.360 nan 0.000 0.394 22 A N 2.671 125.491 122.820 -0.000 0.000 2.469 22 A HA 0.552 4.864 4.320 -0.013 0.000 0.299 22 A C -1.529 176.055 177.584 0.002 0.000 1.098 22 A CA -0.722 51.315 52.037 -0.001 0.000 0.737 22 A CB 1.137 20.136 19.000 -0.002 0.000 1.312 22 A HN 0.499 nan 8.150 nan 0.000 0.414 23 L N 1.484 122.706 121.223 -0.001 0.000 2.265 23 L HA 0.469 4.801 4.340 -0.013 0.000 0.288 23 L C -0.647 176.222 176.870 -0.001 0.000 1.058 23 L CA -0.167 54.672 54.840 -0.001 0.000 0.809 23 L CB 0.489 42.545 42.059 -0.005 0.000 1.179 23 L HN 0.586 nan 8.230 nan 0.000 0.429 24 L N 5.044 126.268 121.223 0.001 0.000 2.369 24 L HA 0.222 4.554 4.340 -0.013 0.000 0.279 24 L C -0.381 176.486 176.870 -0.005 0.000 1.108 24 L CA 0.055 54.896 54.840 0.001 0.000 0.852 24 L CB 0.290 42.352 42.059 0.004 0.000 1.169 24 L HN 0.597 nan 8.230 nan 0.000 0.452 25 D N 1.916 122.313 120.400 -0.005 0.000 2.454 25 D HA 0.115 4.747 4.640 -0.013 0.000 0.247 25 D C 1.160 177.456 176.300 -0.006 0.000 1.129 25 D CA -0.357 53.638 54.000 -0.008 0.000 0.877 25 D CB 1.487 42.282 40.800 -0.007 0.000 1.082 25 D HN 0.582 nan 8.370 nan 0.000 0.537 26 T N -0.280 114.269 114.554 -0.008 0.000 3.007 26 T HA 0.014 4.356 4.350 -0.013 0.000 0.270 26 T C 1.613 176.310 174.700 -0.004 0.000 1.107 26 T CA 0.646 62.744 62.100 -0.004 0.000 1.118 26 T CB 0.109 68.976 68.868 -0.002 0.000 0.889 26 T HN 0.302 nan 8.240 nan 0.000 0.506 27 G N 0.490 109.286 108.800 -0.008 0.000 3.141 27 G HA2 0.535 4.487 3.960 -0.013 0.000 0.218 27 G HA3 0.535 4.487 3.960 -0.013 0.000 0.218 27 G C 0.339 175.238 174.900 -0.002 0.000 1.170 27 G CA -0.023 45.073 45.100 -0.007 0.000 0.769 27 G HN 0.791 nan 8.290 nan 0.000 0.546 28 A N 0.402 123.222 122.820 -0.000 0.000 2.271 28 A HA 0.535 4.847 4.320 -0.013 0.000 0.317 28 A C 0.665 178.253 177.584 0.006 0.000 1.245 28 A CA -0.535 51.504 52.037 0.003 0.000 0.857 28 A CB 0.891 19.892 19.000 0.002 0.000 1.175 28 A HN 0.081 nan 8.150 nan 0.000 0.512 29 D N 1.071 121.476 120.400 0.009 0.000 2.149 29 D HA -0.044 4.589 4.640 -0.013 0.000 0.201 29 D C -0.149 176.159 176.300 0.013 0.000 0.972 29 D CA 1.356 55.362 54.000 0.011 0.000 0.835 29 D CB 0.297 41.105 40.800 0.013 0.000 0.966 29 D HN 0.604 nan 8.370 nan 0.000 0.476 30 D N 0.003 120.412 120.400 0.015 0.000 2.340 30 D HA 0.247 4.879 4.640 -0.013 0.000 0.243 30 D C -0.305 176.004 176.300 0.016 0.000 0.988 30 D CA -0.266 53.745 54.000 0.019 0.000 0.959 30 D CB 1.685 42.499 40.800 0.025 0.000 1.226 30 D HN -0.269 nan 8.370 nan 0.000 0.509 31 T N 0.530 115.094 114.554 0.018 0.000 2.743 31 T HA 0.375 4.717 4.350 -0.013 0.000 0.293 31 T C -0.398 174.310 174.700 0.013 0.000 0.945 31 T CA -0.431 61.677 62.100 0.012 0.000 1.030 31 T CB 0.905 69.781 68.868 0.012 0.000 0.912 31 T HN 0.103 nan 8.240 nan 0.000 0.483 32 V N 6.199 126.116 119.914 0.005 0.000 2.483 32 V HA 0.638 4.750 4.120 -0.013 0.000 0.297 32 V C -1.470 174.617 176.094 -0.011 0.000 1.027 32 V CA -0.801 61.500 62.300 0.002 0.000 0.855 32 V CB 1.264 33.090 31.823 0.005 0.000 0.995 32 V HN 0.630 nan 8.190 nan 0.000 0.424 33 L N 5.853 127.063 121.223 -0.022 0.000 2.334 33 L HA 0.578 4.910 4.340 -0.013 0.000 0.272 33 L C 0.492 177.337 176.870 -0.042 0.000 1.020 33 L CA -0.212 54.607 54.840 -0.036 0.000 0.812 33 L CB 1.890 43.917 42.059 -0.054 0.000 1.264 33 L HN 0.836 nan 8.230 nan 0.000 0.439 34 E N 1.159 121.335 120.200 -0.040 0.000 2.422 34 E HA 0.051 4.393 4.350 -0.013 0.000 0.260 34 E C -0.624 175.943 176.600 -0.055 0.000 1.108 34 E CA -0.722 55.654 56.400 -0.041 0.000 0.943 34 E CB 0.457 30.137 29.700 -0.033 0.000 0.961 34 E HN 0.302 nan 8.360 nan 0.000 0.443 35 E N 1.600 121.768 120.200 -0.054 0.000 2.558 35 E HA -0.034 4.309 4.350 -0.013 0.000 0.255 35 E C -0.040 176.521 176.600 -0.065 0.000 0.968 35 E CA 0.823 57.185 56.400 -0.064 0.000 0.939 35 E CB 0.179 29.847 29.700 -0.053 0.000 0.921 35 E HN 0.514 nan 8.360 nan 0.000 0.477 36 M N -0.315 119.233 119.600 -0.086 0.000 2.721 36 M HA 0.322 4.794 4.480 -0.013 0.000 0.271 36 M C -0.413 175.834 176.300 -0.089 0.000 1.259 36 M CA -0.896 54.355 55.300 -0.082 0.000 0.835 36 M CB 1.740 34.286 32.600 -0.091 0.000 1.689 36 M HN 0.022 nan 8.290 nan 0.000 0.470 37 S N 1.510 117.172 115.700 -0.063 0.000 2.423 37 S HA 0.602 5.064 4.470 -0.013 0.000 0.302 37 S C -0.957 173.599 174.600 -0.073 0.000 1.143 37 S CA -0.455 57.719 58.200 -0.042 0.000 1.080 37 S CB -0.672 62.517 63.200 -0.017 0.000 1.081 37 S HN 0.524 nan 8.310 nan 0.000 0.522 38 L N 7.077 128.242 121.223 -0.097 0.000 2.386 38 L HA 0.621 4.953 4.340 -0.013 0.000 0.271 38 L C -1.976 174.925 176.870 0.051 0.000 0.993 38 L CA -1.780 52.965 54.840 -0.159 0.000 0.819 38 L CB 2.438 44.150 42.059 -0.578 0.000 1.294 38 L HN 0.487 nan 8.230 nan 0.000 0.414 39 P HA 0.674 nan 4.420 nan 0.000 0.287 39 P C -0.370 177.103 177.300 0.288 0.000 1.270 39 P CA -0.096 63.111 63.100 0.179 0.000 0.844 39 P CB 2.109 33.869 31.700 0.099 0.000 1.068 40 G N 0.937 109.891 108.800 0.257 0.000 2.462 40 G HA2 0.088 4.040 3.960 -0.013 0.000 0.685 40 G HA3 0.088 4.040 3.960 -0.013 0.000 0.685 40 G C -0.875 174.119 174.900 0.157 0.000 1.295 40 G CA -0.859 44.368 45.100 0.212 0.000 0.941 40 G HN 0.907 nan 8.290 nan 0.000 0.554 41 R N 0.014 120.514 120.500 -0.000 0.000 2.500 41 R HA 0.719 5.051 4.340 -0.013 0.000 0.277 41 R C 0.032 176.164 176.300 -0.281 0.000 1.026 41 R CA -0.195 55.781 56.100 -0.206 0.000 1.058 41 R CB 0.925 31.096 30.300 -0.215 0.000 1.078 41 R HN 1.309 nan 8.270 nan 0.000 0.509 42 W N 0.443 121.490 121.300 -0.422 0.000 3.055 42 W HA 0.608 5.261 4.660 -0.012 0.000 0.340 42 W C -1.332 175.021 176.519 -0.276 0.000 1.180 42 W CA -1.152 55.850 57.345 -0.572 0.000 1.077 42 W CB 0.926 29.754 29.460 -1.054 0.000 1.479 42 W HN 0.353 nan 8.180 nan 0.000 0.593 43 K N 1.863 122.396 120.400 0.222 0.000 2.397 43 K HA 0.328 4.641 4.320 -0.013 0.000 0.253 43 K C -2.634 174.180 176.600 0.356 0.000 0.932 43 K CA -1.792 54.594 56.287 0.165 0.000 0.795 43 K CB 2.765 35.297 32.500 0.055 0.000 1.159 43 K HN -0.011 nan 8.250 nan 0.000 0.424 44 P HA 0.079 nan 4.420 nan 0.000 0.279 44 P C -0.971 176.410 177.300 0.135 0.000 1.318 44 P CA -0.020 63.255 63.100 0.293 0.000 0.819 44 P CB 0.717 32.607 31.700 0.317 0.000 0.927 45 K N 3.657 124.117 120.400 0.100 0.000 2.288 45 K HA 0.679 4.991 4.320 -0.013 0.000 0.234 45 K C -0.616 176.011 176.600 0.045 0.000 1.037 45 K CA -1.013 55.311 56.287 0.061 0.000 0.914 45 K CB 1.154 33.690 32.500 0.060 0.000 1.197 45 K HN 0.350 nan 8.250 nan 0.000 0.471 46 M N 2.937 122.558 119.600 0.034 0.000 2.322 46 M HA 0.374 4.846 4.480 -0.013 0.000 0.286 46 M C -1.019 175.307 176.300 0.043 0.000 1.111 46 M CA -0.740 54.581 55.300 0.035 0.000 0.941 46 M CB 1.994 34.593 32.600 -0.001 0.000 1.671 46 M HN 0.572 nan 8.290 nan 0.000 0.470 47 I N -0.677 119.936 120.570 0.071 0.000 2.892 47 I HA 1.069 5.231 4.170 -0.013 0.000 0.306 47 I C -0.284 175.902 176.117 0.115 0.000 1.078 47 I CA -0.822 60.521 61.300 0.072 0.000 1.032 47 I CB 2.286 40.318 38.000 0.053 0.000 1.229 47 I HN 0.644 nan 8.210 nan 0.000 0.435 48 G N 0.845 109.703 108.800 0.097 0.000 2.498 48 G HA2 0.818 4.770 3.960 -0.013 0.000 0.312 48 G HA3 0.818 4.770 3.960 -0.013 0.000 0.312 48 G C -0.827 174.110 174.900 0.062 0.000 1.230 48 G CA -0.558 44.611 45.100 0.115 0.000 0.968 48 G HN 1.156 nan 8.290 nan 0.000 0.481 49 G N -0.888 107.939 108.800 0.045 0.000 2.664 49 G HA2 0.457 4.409 3.960 -0.013 0.000 0.303 49 G HA3 0.457 4.409 3.960 -0.013 0.000 0.303 49 G C -0.953 173.949 174.900 0.004 0.000 1.243 49 G CA -0.912 44.199 45.100 0.019 0.000 0.826 49 G HN 0.692 nan 8.290 nan 0.000 0.498 50 I N 1.469 122.034 120.570 -0.008 0.000 2.648 50 I HA 0.306 4.468 4.170 -0.013 0.000 0.284 50 I C 1.612 177.708 176.117 -0.036 0.000 1.153 50 I CA 2.035 63.323 61.300 -0.019 0.000 1.426 50 I CB 0.998 38.986 38.000 -0.019 0.000 1.381 50 I HN 1.310 nan 8.210 nan 0.000 0.571 51 G N 3.725 112.497 108.800 -0.047 0.000 2.253 51 G HA2 -0.116 3.836 3.960 -0.013 0.000 0.251 51 G HA3 -0.116 3.836 3.960 -0.013 0.000 0.251 51 G C 0.474 175.294 174.900 -0.132 0.000 0.998 51 G CA -0.043 45.011 45.100 -0.077 0.000 0.621 51 G HN 1.495 nan 8.290 nan 0.000 0.524 52 G N -1.079 107.648 108.800 -0.121 0.000 2.260 52 G HA2 0.548 4.500 3.960 -0.013 0.000 0.250 52 G HA3 0.548 4.500 3.960 -0.013 0.000 0.250 52 G C -0.404 174.419 174.900 -0.127 0.000 1.340 52 G CA -0.003 44.957 45.100 -0.233 0.000 1.056 52 G HN 1.713 nan 8.290 nan 0.000 0.471 53 F N 0.105 120.053 119.950 -0.002 0.000 2.579 53 F HA 0.911 5.437 4.527 -0.002 0.000 0.324 53 F C 0.116 175.914 175.800 -0.003 0.000 1.058 53 F CA -1.603 56.396 58.000 -0.001 0.000 0.944 53 F CB 1.570 40.570 39.000 0.001 0.000 1.245 53 F HN 0.807 nan 8.300 nan 0.000 0.477 54 I N -0.772 119.948 120.570 0.250 0.000 2.769 54 I HA 0.564 4.726 4.170 -0.013 0.000 0.298 54 I C -1.060 175.139 176.117 0.137 0.000 1.128 54 I CA -1.190 60.204 61.300 0.156 0.000 1.031 54 I CB 2.269 40.302 38.000 0.056 0.000 1.235 54 I HN 0.406 nan 8.210 nan 0.000 0.423 55 K N 3.585 124.049 120.400 0.106 0.000 2.276 55 K HA 0.616 4.928 4.320 -0.013 0.000 0.283 55 K C -1.107 175.506 176.600 0.021 0.000 1.044 55 K CA -0.322 56.003 56.287 0.062 0.000 0.944 55 K CB 1.673 34.205 32.500 0.054 0.000 1.012 55 K HN 0.594 nan 8.250 nan 0.000 0.472 56 V N 4.068 123.989 119.914 0.011 0.000 3.007 56 V HA 0.430 4.542 4.120 -0.013 0.000 0.311 56 V C -0.665 175.404 176.094 -0.041 0.000 1.120 56 V CA -0.990 61.300 62.300 -0.017 0.000 0.980 56 V CB 2.392 34.224 31.823 0.016 0.000 1.033 56 V HN 0.690 nan 8.190 nan 0.000 0.429 57 R N 2.896 123.333 120.500 -0.105 0.000 2.255 57 R HA 0.434 4.766 4.340 -0.013 0.000 0.326 57 R C -0.540 175.805 176.300 0.074 0.000 0.986 57 R CA -0.435 55.568 56.100 -0.162 0.000 0.847 57 R CB 1.499 31.393 30.300 -0.677 0.000 1.111 57 R HN 0.677 nan 8.270 nan 0.000 0.452 58 Q N 3.560 123.437 119.800 0.128 0.000 2.296 58 Q HA 0.176 4.508 4.340 -0.013 0.000 0.257 58 Q C -1.396 174.693 176.000 0.149 0.000 0.942 58 Q CA -0.341 55.559 55.803 0.163 0.000 0.939 58 Q CB 0.670 29.477 28.738 0.114 0.000 1.198 58 Q HN 0.493 nan 8.270 nan 0.000 0.429 59 Y N 2.483 122.850 120.300 0.110 0.000 2.364 59 Y HA 0.339 4.880 4.550 -0.014 0.000 0.340 59 Y C -0.244 175.701 175.900 0.074 0.000 0.975 59 Y CA -0.858 57.312 58.100 0.117 0.000 1.089 59 Y CB 1.609 40.127 38.460 0.097 0.000 1.192 59 Y HN 0.610 nan 8.280 nan 0.000 0.454 60 D N 2.010 122.525 120.400 0.190 0.000 2.326 60 D HA 0.186 4.818 4.640 -0.013 0.000 0.251 60 D C -0.207 176.162 176.300 0.115 0.000 1.023 60 D CA -0.307 53.766 54.000 0.121 0.000 0.966 60 D CB 1.119 41.965 40.800 0.076 0.000 1.156 60 D HN 0.437 nan 8.370 nan 0.000 0.494 61 Q N -0.138 119.710 119.800 0.080 0.000 2.457 61 Q HA -0.165 4.167 4.340 -0.013 0.000 0.283 61 Q C -0.560 175.481 176.000 0.069 0.000 1.234 61 Q CA 0.627 56.469 55.803 0.065 0.000 0.877 61 Q CB -1.154 27.618 28.738 0.056 0.000 1.250 61 Q HN 0.407 nan 8.270 nan 0.000 0.481 62 I N 1.081 121.694 120.570 0.071 0.000 2.342 62 I HA 0.201 4.363 4.170 -0.013 0.000 0.291 62 I C 0.868 177.004 176.117 0.031 0.000 1.010 62 I CA -0.674 60.657 61.300 0.051 0.000 1.308 62 I CB 1.017 39.040 38.000 0.039 0.000 1.400 62 I HN 0.164 nan 8.210 nan 0.000 0.488 63 L N 8.125 129.361 121.223 0.023 0.000 2.331 63 L HA 0.484 4.816 4.340 -0.013 0.000 0.278 63 L C -0.599 176.277 176.870 0.010 0.000 1.106 63 L CA 0.002 54.853 54.840 0.019 0.000 0.824 63 L CB 0.784 42.854 42.059 0.018 0.000 1.142 63 L HN 0.433 nan 8.230 nan 0.000 0.443 64 I N 4.553 125.131 120.570 0.014 0.000 2.582 64 I HA 0.318 4.480 4.170 -0.013 0.000 0.292 64 I C -0.532 175.598 176.117 0.021 0.000 1.066 64 I CA -0.672 60.634 61.300 0.010 0.000 1.053 64 I CB 2.465 40.471 38.000 0.009 0.000 1.241 64 I HN 0.549 nan 8.210 nan 0.000 0.421 65 E N 6.522 126.733 120.200 0.017 0.000 2.092 65 E HA 0.500 4.842 4.350 -0.013 0.000 0.271 65 E C -1.000 175.618 176.600 0.030 0.000 0.919 65 E CA -0.417 55.998 56.400 0.024 0.000 0.760 65 E CB 1.981 31.686 29.700 0.009 0.000 1.106 65 E HN 0.412 nan 8.360 nan 0.000 0.408 66 I N 2.387 122.993 120.570 0.060 0.000 2.328 66 I HA 0.129 4.291 4.170 -0.013 0.000 0.287 66 I C 0.090 176.273 176.117 0.111 0.000 1.012 66 I CA -0.699 60.644 61.300 0.071 0.000 1.195 66 I CB 1.287 39.331 38.000 0.074 0.000 1.350 66 I HN 0.700 nan 8.210 nan 0.000 0.464 67 C N 6.154 125.491 119.300 0.061 0.000 3.899 67 C HA -0.178 4.274 4.460 -0.013 0.000 0.297 67 C C 1.736 176.675 174.990 -0.087 0.000 1.371 67 C CA 0.840 59.880 59.018 0.037 0.000 2.088 67 C CB -2.289 25.520 27.740 0.115 0.000 1.346 67 C HN 1.296 nan 8.230 nan 0.000 0.658 68 G N -0.225 108.517 108.800 -0.096 0.000 2.328 68 G HA2 -0.295 3.657 3.960 -0.013 0.000 0.256 68 G HA3 -0.295 3.657 3.960 -0.013 0.000 0.256 68 G C -0.165 174.620 174.900 -0.193 0.000 1.014 68 G CA 0.884 45.878 45.100 -0.178 0.000 0.620 68 G HN 0.997 nan 8.290 nan 0.000 0.530 69 H N 1.436 120.509 119.070 0.004 0.000 2.646 69 H HA 0.581 5.129 4.556 -0.013 0.000 0.325 69 H C 0.612 175.942 175.328 0.004 0.000 1.075 69 H CA 0.072 56.122 56.048 0.004 0.000 1.421 69 H CB 0.832 30.597 29.762 0.005 0.000 1.461 69 H HN 0.327 nan 8.280 nan 0.000 0.525 70 K N 1.662 122.131 120.400 0.115 0.000 2.098 70 K HA 0.778 5.090 4.320 -0.013 0.000 0.261 70 K C -0.723 175.915 176.600 0.064 0.000 0.987 70 K CA -0.865 55.462 56.287 0.067 0.000 0.916 70 K CB 1.653 34.179 32.500 0.042 0.000 1.039 70 K HN 0.666 nan 8.250 nan 0.000 0.455 71 A N 2.078 124.924 122.820 0.044 0.000 2.589 71 A HA 0.580 4.892 4.320 -0.013 0.000 0.296 71 A C -1.411 176.190 177.584 0.028 0.000 1.062 71 A CA -0.723 51.334 52.037 0.033 0.000 0.686 71 A CB 0.984 20.002 19.000 0.030 0.000 1.282 71 A HN 0.632 nan 8.150 nan 0.000 0.404 72 I N 1.330 121.915 120.570 0.026 0.000 2.465 72 I HA 0.717 4.879 4.170 -0.013 0.000 0.291 72 I C 0.590 176.725 176.117 0.029 0.000 1.014 72 I CA -0.144 61.172 61.300 0.028 0.000 1.093 72 I CB 2.262 40.279 38.000 0.028 0.000 1.267 72 I HN 1.034 nan 8.210 nan 0.000 0.431 73 G N 3.242 112.063 108.800 0.035 0.000 2.428 73 G HA2 0.302 4.254 3.960 -0.013 0.000 0.304 73 G HA3 0.302 4.254 3.960 -0.013 0.000 0.304 73 G C -1.303 173.628 174.900 0.052 0.000 1.303 73 G CA -0.483 44.640 45.100 0.038 0.000 0.825 73 G HN 0.341 nan 8.290 nan 0.000 0.484 74 T N 0.226 114.813 114.554 0.054 0.000 2.884 74 T HA 0.519 4.861 4.350 -0.013 0.000 0.298 74 T C -0.258 174.483 174.700 0.068 0.000 0.998 74 T CA 0.007 62.151 62.100 0.073 0.000 1.124 74 T CB 1.376 70.284 68.868 0.065 0.000 0.931 74 T HN 0.554 nan 8.240 nan 0.000 0.531 75 V N 4.755 124.726 119.914 0.094 0.000 2.577 75 V HA 0.422 4.534 4.120 -0.013 0.000 0.303 75 V C -0.332 175.824 176.094 0.104 0.000 1.042 75 V CA -0.884 61.455 62.300 0.065 0.000 0.872 75 V CB 1.704 33.537 31.823 0.016 0.000 0.998 75 V HN 0.714 nan 8.190 nan 0.000 0.423 76 L N 5.125 126.388 121.223 0.067 0.000 2.309 76 L HA 0.710 5.042 4.340 -0.013 0.000 0.282 76 L C -0.658 176.229 176.870 0.029 0.000 1.036 76 L CA -0.793 54.091 54.840 0.073 0.000 0.806 76 L CB 1.791 43.879 42.059 0.049 0.000 1.220 76 L HN 0.331 nan 8.230 nan 0.000 0.429 77 V N 1.982 121.912 119.914 0.025 0.000 2.487 77 V HA 0.944 5.056 4.120 -0.013 0.000 0.298 77 V C 0.355 176.418 176.094 -0.052 0.000 1.028 77 V CA -0.218 62.059 62.300 -0.037 0.000 0.860 77 V CB 1.301 33.074 31.823 -0.084 0.000 0.991 77 V HN 1.030 nan 8.190 nan 0.000 0.427 78 G N 5.012 113.782 108.800 -0.050 0.000 2.348 78 G HA2 0.413 4.365 3.960 -0.013 0.000 0.296 78 G HA3 0.413 4.365 3.960 -0.013 0.000 0.296 78 G C -3.272 171.606 174.900 -0.035 0.000 1.258 78 G CA -0.667 44.403 45.100 -0.049 0.000 0.868 78 G HN 0.408 nan 8.290 nan 0.000 0.488 79 P HA 0.271 nan 4.420 nan 0.000 0.235 79 P C -0.424 176.864 177.300 -0.019 0.000 1.765 79 P CA 0.499 63.586 63.100 -0.022 0.000 1.034 79 P CB -0.146 31.544 31.700 -0.016 0.000 1.984 80 T N 1.614 116.156 114.554 -0.020 0.000 2.859 80 T HA 0.305 4.647 4.350 -0.013 0.000 0.281 80 T C -1.454 173.234 174.700 -0.019 0.000 1.005 80 T CA -1.488 60.601 62.100 -0.018 0.000 1.025 80 T CB 1.451 70.309 68.868 -0.016 0.000 0.977 80 T HN 0.016 nan 8.240 nan 0.000 0.458 81 P HA 0.084 nan 4.420 nan 0.000 0.218 81 P C -0.226 177.064 177.300 -0.016 0.000 1.152 81 P CA 0.463 63.552 63.100 -0.018 0.000 0.826 81 P CB 0.259 31.948 31.700 -0.018 0.000 0.790 82 V N -0.548 119.357 119.914 -0.015 0.000 2.914 82 V HA 0.307 4.419 4.120 -0.013 0.000 0.314 82 V C -0.269 175.816 176.094 -0.014 0.000 1.084 82 V CA -1.158 61.134 62.300 -0.013 0.000 0.963 82 V CB 1.948 33.764 31.823 -0.012 0.000 1.025 82 V HN -0.142 nan 8.190 nan 0.000 0.432 83 N N 2.234 120.926 118.700 -0.014 0.000 2.497 83 N HA 0.512 5.244 4.740 -0.013 0.000 0.271 83 N C -0.859 174.645 175.510 -0.010 0.000 1.142 83 N CA 0.070 53.112 53.050 -0.015 0.000 0.965 83 N CB 1.367 39.844 38.487 -0.016 0.000 1.077 83 N HN 0.563 nan 8.380 nan 0.000 0.462 84 I N 2.914 123.479 120.570 -0.009 0.000 2.433 84 I HA 0.325 4.487 4.170 -0.013 0.000 0.292 84 I C -0.266 175.850 176.117 -0.002 0.000 1.001 84 I CA -0.716 60.581 61.300 -0.005 0.000 1.119 84 I CB 1.768 39.766 38.000 -0.004 0.000 1.289 84 I HN 0.172 nan 8.210 nan 0.000 0.438 85 I N 5.464 126.034 120.570 -0.000 0.000 2.328 85 I HA 0.367 4.529 4.170 -0.013 0.000 0.287 85 I C 0.739 176.858 176.117 0.003 0.000 1.012 85 I CA -0.003 61.299 61.300 0.003 0.000 1.195 85 I CB 0.758 38.761 38.000 0.005 0.000 1.350 85 I HN 0.609 nan 8.210 nan 0.000 0.464 86 G N 5.529 114.332 108.800 0.005 0.000 2.532 86 G HA2 0.371 4.323 3.960 -0.013 0.000 0.291 86 G HA3 0.371 4.323 3.960 -0.013 0.000 0.291 86 G C 0.831 175.734 174.900 0.005 0.000 1.349 86 G CA -0.481 44.622 45.100 0.005 0.000 1.038 86 G HN 0.571 nan 8.290 nan 0.000 0.518 87 R N 0.178 120.681 120.500 0.005 0.000 2.193 87 R HA -0.109 4.223 4.340 -0.013 0.000 0.229 87 R C 2.312 178.615 176.300 0.005 0.000 1.110 87 R CA 1.297 57.399 56.100 0.004 0.000 0.988 87 R CB -0.094 30.209 30.300 0.005 0.000 0.871 87 R HN 0.673 nan 8.270 nan 0.000 0.458 88 N N 0.554 119.260 118.700 0.009 0.000 2.364 88 N HA -0.162 4.570 4.740 -0.013 0.000 0.183 88 N C 1.194 176.710 175.510 0.009 0.000 1.022 88 N CA 1.261 54.318 53.050 0.011 0.000 0.883 88 N CB 0.059 38.556 38.487 0.017 0.000 0.965 88 N HN 0.169 nan 8.380 nan 0.000 0.438 89 L N 0.253 121.481 121.223 0.007 0.000 2.537 89 L HA 0.332 4.665 4.340 -0.013 0.000 0.224 89 L C 2.335 179.203 176.870 -0.003 0.000 1.065 89 L CA 0.239 55.083 54.840 0.006 0.000 0.860 89 L CB -0.546 41.519 42.059 0.010 0.000 1.086 89 L HN 0.016 nan 8.230 nan 0.000 0.482 90 L N -0.342 120.878 121.223 -0.005 0.000 2.191 90 L HA -0.185 4.147 4.340 -0.013 0.000 0.212 90 L C 2.363 179.221 176.870 -0.021 0.000 1.103 90 L CA 1.748 56.580 54.840 -0.013 0.000 0.769 90 L CB -0.840 41.214 42.059 -0.008 0.000 0.908 90 L HN 0.427 nan 8.230 nan 0.000 0.438 91 T N -4.167 110.379 114.554 -0.014 0.000 2.942 91 T HA -0.158 4.184 4.350 -0.013 0.000 0.265 91 T C 1.769 176.455 174.700 -0.023 0.000 1.062 91 T CA 0.557 62.647 62.100 -0.016 0.000 1.139 91 T CB -0.145 68.718 68.868 -0.007 0.000 0.883 91 T HN 0.318 nan 8.240 nan 0.000 0.468 92 Q N 0.878 120.667 119.800 -0.019 0.000 2.224 92 Q HA 0.072 4.404 4.340 -0.013 0.000 0.203 92 Q C 2.236 178.210 176.000 -0.043 0.000 0.970 92 Q CA 1.273 57.065 55.803 -0.019 0.000 0.865 92 Q CB -0.382 28.354 28.738 -0.004 0.000 0.922 92 Q HN 0.831 nan 8.270 nan 0.000 0.445 93 I N -4.368 116.160 120.570 -0.071 0.000 3.793 93 I HA 0.338 4.500 4.170 -0.013 0.000 0.315 93 I C 0.869 176.873 176.117 -0.189 0.000 1.275 93 I CA 0.485 61.687 61.300 -0.164 0.000 1.214 93 I CB -0.036 37.851 38.000 -0.188 0.000 1.018 93 I HN 0.109 nan 8.210 nan 0.000 0.439 94 G N 1.658 110.396 108.800 -0.104 0.000 2.176 94 G HA2 -0.306 3.646 3.960 -0.013 0.000 0.252 94 G HA3 -0.306 3.646 3.960 -0.013 0.000 0.252 94 G C 0.200 175.058 174.900 -0.069 0.000 1.024 94 G CA 0.102 45.153 45.100 -0.081 0.000 0.755 94 G HN 0.603 nan 8.290 nan 0.000 0.507 95 C N 2.161 121.425 119.300 -0.060 0.000 2.576 95 C HA 0.782 5.234 4.460 -0.013 0.000 0.401 95 C C 1.181 176.160 174.990 -0.018 0.000 1.314 95 C CA 0.723 59.718 59.018 -0.038 0.000 1.855 95 C CB -0.626 27.094 27.740 -0.033 0.000 2.537 95 C HN 1.025 nan 8.230 nan 0.000 0.578 96 T N 4.905 119.455 114.554 -0.008 0.000 2.916 96 T HA 0.612 4.954 4.350 -0.013 0.000 0.292 96 T C -0.758 173.955 174.700 0.023 0.000 1.064 96 T CA -0.834 61.269 62.100 0.005 0.000 1.011 96 T CB 1.078 69.945 68.868 -0.001 0.000 1.152 96 T HN 0.619 nan 8.240 nan 0.000 0.510 97 L N 1.377 122.625 121.223 0.042 0.000 2.322 97 L HA 0.605 4.938 4.340 -0.013 0.000 0.279 97 L C -0.348 176.582 176.870 0.100 0.000 1.036 97 L CA -0.832 54.058 54.840 0.084 0.000 0.807 97 L CB 1.519 43.650 42.059 0.121 0.000 1.226 97 L HN 0.781 nan 8.230 nan 0.000 0.433 98 N N 2.135 120.920 118.700 0.142 0.000 2.287 98 N HA 0.718 5.450 4.740 -0.013 0.000 0.289 98 N C -1.360 174.302 175.510 0.253 0.000 1.066 98 N CA -0.406 52.711 53.050 0.110 0.000 0.841 98 N CB 2.266 40.783 38.487 0.051 0.000 1.599 98 N HN 0.419 nan 8.380 nan 0.000 0.476 99 F N 0.000 119.945 119.950 -0.009 0.000 2.286 99 F HA 0.000 4.520 4.527 -0.012 0.000 0.279 99 F CA 0.000 57.995 58.000 -0.008 0.000 1.383 99 F CB 0.000 38.990 39.000 -0.017 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574