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 2uy0_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 0.000 177.302 177.300 0.004 0.000 1.155 1 P CA 0.000 63.111 63.100 0.018 0.000 0.800 1 P CB 0.000 31.713 31.700 0.022 0.000 0.726 2 Q N 0.706 120.514 119.800 0.012 0.000 2.333 2 Q HA 0.560 4.903 4.340 0.004 0.000 0.265 2 Q C -0.926 175.083 176.000 0.016 0.000 0.989 2 Q CA -0.775 55.035 55.803 0.011 0.000 0.842 2 Q CB 0.920 29.669 28.738 0.018 0.000 1.262 2 Q HN 0.290 nan 8.270 nan 0.000 0.451 3 I N 4.192 124.766 120.570 0.007 0.000 2.339 3 I HA 0.231 4.403 4.170 0.004 0.000 0.290 3 I C 0.648 176.770 176.117 0.008 0.000 0.994 3 I CA -0.402 60.906 61.300 0.012 0.000 1.191 3 I CB 0.832 38.832 38.000 0.000 0.000 1.343 3 I HN 0.679 nan 8.210 nan 0.000 0.458 4 T N 4.052 118.625 114.554 0.032 0.000 2.788 4 T HA 0.521 4.874 4.350 0.004 0.000 0.287 4 T C 0.866 175.549 174.700 -0.027 0.000 1.007 4 T CA -0.602 61.498 62.100 0.001 0.000 1.005 4 T CB 1.505 70.437 68.868 0.106 0.000 1.012 4 T HN 0.458 nan 8.240 nan 0.000 0.530 5 L N -0.513 120.624 121.223 -0.144 0.000 2.910 5 L HA 0.307 4.649 4.340 0.004 0.000 0.252 5 L C 1.253 178.072 176.870 -0.084 0.000 1.195 5 L CA -0.450 54.318 54.840 -0.120 0.000 1.003 5 L CB -0.216 41.743 42.059 -0.166 0.000 1.328 5 L HN 0.766 nan 8.230 nan 0.000 0.540 6 W N 0.740 122.035 121.300 -0.008 0.000 2.374 6 W HA -0.116 4.546 4.660 0.003 0.000 0.288 6 W C 1.065 177.578 176.519 -0.009 0.000 1.218 6 W CA 0.202 57.542 57.345 -0.008 0.000 1.245 6 W CB 0.192 29.648 29.460 -0.005 0.000 1.126 6 W HN 0.205 nan 8.180 nan 0.000 0.545 7 Q N -1.208 118.721 119.800 0.214 0.000 2.496 7 Q HA 0.365 4.707 4.340 0.004 0.000 0.286 7 Q C -0.353 175.685 176.000 0.065 0.000 1.103 7 Q CA -0.947 54.928 55.803 0.119 0.000 0.813 7 Q CB 0.993 29.791 28.738 0.099 0.000 1.444 7 Q HN -0.145 nan 8.270 nan 0.000 0.443 8 R N 2.042 122.567 120.500 0.041 0.000 2.570 8 R HA 0.102 4.444 4.340 0.004 0.000 0.277 8 R C -1.873 174.438 176.300 0.018 0.000 1.039 8 R CA -0.968 55.144 56.100 0.019 0.000 1.065 8 R CB -0.016 30.291 30.300 0.013 0.000 0.964 8 R HN 0.378 nan 8.270 nan 0.000 0.428 9 P HA 0.057 nan 4.420 nan 0.000 0.237 9 P C -0.725 176.576 177.300 0.001 0.000 1.788 9 P CA 0.209 63.311 63.100 0.004 0.000 1.061 9 P CB 0.068 31.763 31.700 -0.007 0.000 1.967 10 L N 2.900 124.127 121.223 0.007 0.000 2.305 10 L HA 0.477 4.819 4.340 0.004 0.000 0.281 10 L C 0.912 177.784 176.870 0.005 0.000 1.085 10 L CA -0.758 54.084 54.840 0.004 0.000 0.813 10 L CB 1.474 43.536 42.059 0.006 0.000 1.157 10 L HN 0.110 nan 8.230 nan 0.000 0.436 11 V N -0.672 119.243 119.914 0.002 0.000 3.130 11 V HA 0.615 4.737 4.120 0.004 0.000 0.310 11 V C -0.126 175.971 176.094 0.005 0.000 1.158 11 V CA -0.668 61.635 62.300 0.004 0.000 1.029 11 V CB 1.951 33.774 31.823 -0.001 0.000 1.057 11 V HN 0.634 nan 8.190 nan 0.000 0.436 12 T N 3.882 118.442 114.554 0.010 0.000 2.856 12 T HA 0.724 5.076 4.350 0.004 0.000 0.292 12 T C -0.215 174.492 174.700 0.012 0.000 0.980 12 T CA 0.181 62.287 62.100 0.009 0.000 1.091 12 T CB 0.710 69.585 68.868 0.012 0.000 0.936 12 T HN 1.084 nan 8.240 nan 0.000 0.503 13 I N -0.415 120.160 120.570 0.007 0.000 2.892 13 I HA 0.789 4.962 4.170 0.004 0.000 0.306 13 I C -0.787 175.333 176.117 0.004 0.000 1.078 13 I CA -1.184 60.120 61.300 0.008 0.000 1.032 13 I CB 1.777 39.778 38.000 0.002 0.000 1.229 13 I HN 0.159 nan 8.210 nan 0.000 0.435 14 K N 4.950 125.353 120.400 0.005 0.000 2.450 14 K HA 0.631 4.953 4.320 0.004 0.000 0.257 14 K C -1.910 174.686 176.600 -0.006 0.000 0.953 14 K CA -0.489 55.797 56.287 -0.001 0.000 0.844 14 K CB 1.338 33.840 32.500 0.003 0.000 1.103 14 K HN 0.916 nan 8.250 nan 0.000 0.429 15 I N 1.148 121.708 120.570 -0.016 0.000 2.656 15 I HA 0.321 4.493 4.170 0.004 0.000 0.292 15 I C 0.564 176.659 176.117 -0.037 0.000 1.144 15 I CA 0.102 61.386 61.300 -0.026 0.000 1.038 15 I CB 1.850 39.830 38.000 -0.033 0.000 1.244 15 I HN 0.787 nan 8.210 nan 0.000 0.420 16 G N 4.558 113.333 108.800 -0.041 0.000 2.258 16 G HA2 -0.163 3.799 3.960 0.004 0.000 0.274 16 G HA3 -0.163 3.799 3.960 0.004 0.000 0.274 16 G C 1.046 175.926 174.900 -0.033 0.000 1.021 16 G CA 0.566 45.638 45.100 -0.046 0.000 0.798 16 G HN 2.110 nan 8.290 nan 0.000 0.507 17 G N -2.153 106.633 108.800 -0.023 0.000 2.162 17 G HA2 -0.239 3.723 3.960 0.004 0.000 0.260 17 G HA3 -0.239 3.723 3.960 0.004 0.000 0.260 17 G C 0.194 175.083 174.900 -0.017 0.000 0.976 17 G CA 1.210 46.300 45.100 -0.017 0.000 0.655 17 G HN 1.200 nan 8.290 nan 0.000 0.533 18 Q N -0.791 118.997 119.800 -0.021 0.000 2.306 18 Q HA 0.746 5.088 4.340 0.004 0.000 0.265 18 Q C -0.086 175.905 176.000 -0.016 0.000 1.022 18 Q CA -0.830 54.961 55.803 -0.020 0.000 0.853 18 Q CB 2.040 30.762 28.738 -0.027 0.000 1.327 18 Q HN 0.288 nan 8.270 nan 0.000 0.449 19 L N 2.140 123.356 121.223 -0.012 0.000 2.282 19 L HA 0.526 4.869 4.340 0.004 0.000 0.288 19 L C -0.315 176.549 176.870 -0.010 0.000 1.033 19 L CA -0.276 54.559 54.840 -0.008 0.000 0.807 19 L CB 0.914 42.970 42.059 -0.005 0.000 1.209 19 L HN 0.465 nan 8.230 nan 0.000 0.423 20 K N 2.187 122.582 120.400 -0.009 0.000 2.466 20 K HA 0.505 4.828 4.320 0.004 0.000 0.260 20 K C -1.254 175.343 176.600 -0.006 0.000 1.011 20 K CA -1.049 55.232 56.287 -0.010 0.000 0.871 20 K CB 2.328 34.819 32.500 -0.015 0.000 1.404 20 K HN 0.310 nan 8.250 nan 0.000 0.450 21 E N 0.832 121.029 120.200 -0.006 0.000 2.166 21 E HA 0.562 4.914 4.350 0.004 0.000 0.275 21 E C -1.165 175.432 176.600 -0.006 0.000 0.941 21 E CA -0.497 55.901 56.400 -0.004 0.000 0.784 21 E CB 1.959 31.658 29.700 -0.003 0.000 1.115 21 E HN 0.659 nan 8.360 nan 0.000 0.399 22 A N 2.635 125.453 122.820 -0.005 0.000 2.527 22 A HA 0.609 4.931 4.320 0.004 0.000 0.293 22 A C -1.437 176.143 177.584 -0.006 0.000 1.117 22 A CA -0.719 51.314 52.037 -0.007 0.000 0.723 22 A CB 1.278 20.274 19.000 -0.007 0.000 1.313 22 A HN 0.425 nan 8.150 nan 0.000 0.411 23 L N 1.133 122.351 121.223 -0.008 0.000 2.275 23 L HA 0.526 4.869 4.340 0.004 0.000 0.288 23 L C -0.747 176.116 176.870 -0.012 0.000 1.046 23 L CA -0.277 54.557 54.840 -0.009 0.000 0.805 23 L CB 0.773 42.826 42.059 -0.010 0.000 1.193 23 L HN 0.583 nan 8.230 nan 0.000 0.426 24 L N 5.175 126.390 121.223 -0.014 0.000 2.407 24 L HA 0.234 4.577 4.340 0.004 0.000 0.282 24 L C -0.336 176.524 176.870 -0.018 0.000 1.110 24 L CA 0.037 54.866 54.840 -0.018 0.000 0.863 24 L CB 0.142 42.188 42.059 -0.022 0.000 1.207 24 L HN 0.589 nan 8.230 nan 0.000 0.454 25 D N 2.217 122.607 120.400 -0.017 0.000 2.464 25 D HA 0.089 4.731 4.640 0.004 0.000 0.243 25 D C 1.253 177.543 176.300 -0.018 0.000 1.104 25 D CA -0.305 53.684 54.000 -0.019 0.000 0.883 25 D CB 1.441 42.230 40.800 -0.019 0.000 1.050 25 D HN 0.567 nan 8.370 nan 0.000 0.524 26 T N -0.327 114.216 114.554 -0.018 0.000 3.072 26 T HA 0.019 4.371 4.350 0.004 0.000 0.266 26 T C 1.587 176.278 174.700 -0.016 0.000 1.127 26 T CA 0.591 62.683 62.100 -0.015 0.000 1.107 26 T CB 0.131 68.992 68.868 -0.012 0.000 0.910 26 T HN 0.282 nan 8.240 nan 0.000 0.513 27 G N 0.418 109.205 108.800 -0.022 0.000 3.042 27 G HA2 0.530 4.492 3.960 0.004 0.000 0.212 27 G HA3 0.530 4.492 3.960 0.004 0.000 0.212 27 G C 0.373 175.257 174.900 -0.027 0.000 1.166 27 G CA -0.009 45.076 45.100 -0.025 0.000 0.767 27 G HN 0.792 nan 8.290 nan 0.000 0.546 28 A N 0.330 123.137 122.820 -0.022 0.000 2.271 28 A HA 0.550 4.872 4.320 0.004 0.000 0.317 28 A C 0.561 178.138 177.584 -0.013 0.000 1.245 28 A CA -0.469 51.555 52.037 -0.022 0.000 0.857 28 A CB 0.973 19.961 19.000 -0.020 0.000 1.175 28 A HN 0.016 nan 8.150 nan 0.000 0.512 29 D N 0.883 121.276 120.400 -0.012 0.000 2.117 29 D HA -0.048 4.594 4.640 0.004 0.000 0.198 29 D C 0.126 176.430 176.300 0.005 0.000 0.982 29 D CA 1.633 55.632 54.000 -0.001 0.000 0.828 29 D CB 0.257 41.058 40.800 0.003 0.000 0.967 29 D HN 0.644 nan 8.370 nan 0.000 0.464 30 D N -0.889 119.514 120.400 0.005 0.000 2.449 30 D HA 0.286 4.928 4.640 0.004 0.000 0.250 30 D C -0.338 175.968 176.300 0.010 0.000 1.050 30 D CA -0.325 53.684 54.000 0.014 0.000 1.024 30 D CB 1.328 42.142 40.800 0.023 0.000 1.218 30 D HN -0.249 nan 8.370 nan 0.000 0.566 31 T N 0.421 114.986 114.554 0.018 0.000 2.767 31 T HA 0.453 4.805 4.350 0.004 0.000 0.284 31 T C -0.586 174.124 174.700 0.018 0.000 0.973 31 T CA -0.523 61.585 62.100 0.013 0.000 0.996 31 T CB 1.169 70.046 68.868 0.016 0.000 0.927 31 T HN 0.119 nan 8.240 nan 0.000 0.456 32 V N 6.038 125.957 119.914 0.008 0.000 2.686 32 V HA 0.670 4.792 4.120 0.004 0.000 0.306 32 V C -1.435 174.658 176.094 -0.002 0.000 1.065 32 V CA -0.772 61.534 62.300 0.009 0.000 0.894 32 V CB 1.343 33.170 31.823 0.006 0.000 1.004 32 V HN 0.773 nan 8.190 nan 0.000 0.424 33 L N 4.743 125.963 121.223 -0.005 0.000 2.333 33 L HA 0.649 4.992 4.340 0.004 0.000 0.269 33 L C 0.238 177.094 176.870 -0.022 0.000 1.010 33 L CA -0.887 53.942 54.840 -0.018 0.000 0.818 33 L CB 2.122 44.164 42.059 -0.029 0.000 1.306 33 L HN 0.598 nan 8.230 nan 0.000 0.430 34 E N 0.885 121.071 120.200 -0.025 0.000 2.425 34 E HA 0.028 4.380 4.350 0.004 0.000 0.258 34 E C -0.525 176.052 176.600 -0.038 0.000 1.151 34 E CA -0.548 55.836 56.400 -0.026 0.000 0.958 34 E CB 0.417 30.103 29.700 -0.023 0.000 0.968 34 E HN 0.325 nan 8.360 nan 0.000 0.451 35 E N 1.627 121.803 120.200 -0.039 0.000 2.765 35 E HA -0.098 4.254 4.350 0.004 0.000 0.256 35 E C -0.005 176.559 176.600 -0.060 0.000 0.935 35 E CA 1.078 57.448 56.400 -0.051 0.000 0.954 35 E CB -0.053 29.620 29.700 -0.045 0.000 0.908 35 E HN 0.420 nan 8.360 nan 0.000 0.500 36 M N -0.537 119.012 119.600 -0.083 0.000 2.833 36 M HA 0.361 4.843 4.480 0.004 0.000 0.270 36 M C -0.778 175.440 176.300 -0.137 0.000 1.209 36 M CA -0.922 54.320 55.300 -0.096 0.000 0.826 36 M CB 1.921 34.462 32.600 -0.098 0.000 1.657 36 M HN 0.104 nan 8.290 nan 0.000 0.492 37 S N 0.899 116.520 115.700 -0.132 0.000 2.508 37 S HA 0.849 5.321 4.470 0.004 0.000 0.284 37 S C -1.110 173.346 174.600 -0.239 0.000 1.192 37 S CA -0.613 57.495 58.200 -0.152 0.000 1.070 37 S CB 0.537 63.689 63.200 -0.080 0.000 1.004 37 S HN 0.615 nan 8.310 nan 0.000 0.493 38 L N 5.103 126.099 121.223 -0.378 0.000 2.409 38 L HA 0.596 4.938 4.340 0.004 0.000 0.262 38 L C -2.110 174.634 176.870 -0.211 0.000 0.992 38 L CA -2.042 52.518 54.840 -0.466 0.000 0.817 38 L CB 2.530 43.977 42.059 -1.021 0.000 1.350 38 L HN 0.564 nan 8.230 nan 0.000 0.411 39 P HA 0.423 nan 4.420 nan 0.000 0.276 39 P C -0.009 177.420 177.300 0.215 0.000 1.244 39 P CA 0.245 63.393 63.100 0.081 0.000 0.801 39 P CB 1.416 33.142 31.700 0.043 0.000 1.006 40 G N 1.019 109.949 108.800 0.216 0.000 2.728 40 G HA2 -0.150 3.812 3.960 0.004 0.000 0.294 40 G HA3 -0.150 3.812 3.960 0.004 0.000 0.294 40 G C -0.638 174.430 174.900 0.280 0.000 1.342 40 G CA -0.757 44.477 45.100 0.223 0.000 0.866 40 G HN 0.733 nan 8.290 nan 0.000 0.534 41 R N -0.347 120.246 120.500 0.154 0.000 2.637 41 R HA 0.628 4.971 4.340 0.004 0.000 0.269 41 R C 0.322 176.628 176.300 0.010 0.000 1.089 41 R CA 0.485 56.603 56.100 0.029 0.000 1.177 41 R CB 0.701 30.968 30.300 -0.055 0.000 1.091 41 R HN 0.862 nan 8.270 nan 0.000 0.540 42 W N -0.004 121.132 121.300 -0.273 0.000 3.248 42 W HA 0.442 5.104 4.660 0.003 0.000 0.311 42 W C -1.716 174.639 176.519 -0.273 0.000 1.258 42 W CA -1.070 55.981 57.345 -0.489 0.000 1.191 42 W CB 0.773 29.562 29.460 -1.117 0.000 1.389 42 W HN 0.581 nan 8.180 nan 0.000 0.561 43 K N 1.770 122.185 120.400 0.024 0.000 2.443 43 K HA 0.673 4.995 4.320 0.004 0.000 0.251 43 K C -2.876 173.862 176.600 0.230 0.000 0.972 43 K CA -1.871 54.391 56.287 -0.043 0.000 0.833 43 K CB 2.852 35.303 32.500 -0.081 0.000 1.317 43 K HN 0.046 nan 8.250 nan 0.000 0.441 44 P HA 0.172 nan 4.420 nan 0.000 0.278 44 P C -1.366 176.007 177.300 0.121 0.000 1.238 44 P CA -0.298 62.936 63.100 0.223 0.000 0.794 44 P CB 1.186 33.005 31.700 0.198 0.000 0.955 45 K N 2.005 122.474 120.400 0.114 0.000 2.532 45 K HA 0.520 4.842 4.320 0.004 0.000 0.265 45 K C -1.124 175.540 176.600 0.106 0.000 0.948 45 K CA -0.774 55.570 56.287 0.094 0.000 0.842 45 K CB 1.652 34.206 32.500 0.090 0.000 1.392 45 K HN 0.330 nan 8.250 nan 0.000 0.436 46 M N 5.096 124.771 119.600 0.126 0.000 2.294 46 M HA 0.434 4.916 4.480 0.004 0.000 0.335 46 M C -0.385 176.093 176.300 0.297 0.000 1.079 46 M CA -0.742 54.677 55.300 0.198 0.000 0.982 46 M CB 0.991 33.682 32.600 0.152 0.000 1.651 46 M HN 0.584 nan 8.290 nan 0.000 0.437 47 I N -0.195 120.532 120.570 0.262 0.000 2.569 47 I HA 0.986 5.158 4.170 0.004 0.000 0.296 47 I C -0.102 175.885 176.117 -0.218 0.000 1.028 47 I CA -0.807 60.552 61.300 0.098 0.000 1.082 47 I CB 2.270 40.282 38.000 0.020 0.000 1.264 47 I HN 0.639 nan 8.210 nan 0.000 0.429 48 G N 2.479 110.846 108.800 -0.721 0.000 2.482 48 G HA2 0.781 4.743 3.960 0.004 0.000 0.317 48 G HA3 0.781 4.743 3.960 0.004 0.000 0.317 48 G C -0.729 173.803 174.900 -0.613 0.000 1.241 48 G CA -0.604 43.687 45.100 -1.347 0.000 0.967 48 G HN 1.099 nan 8.290 nan 0.000 0.482 49 G N -0.112 108.426 108.800 -0.438 0.000 2.947 49 G HA2 0.579 4.541 3.960 0.004 0.000 0.293 49 G HA3 0.579 4.541 3.960 0.004 0.000 0.293 49 G C -0.319 174.482 174.900 -0.166 0.000 1.243 49 G CA -0.663 44.299 45.100 -0.231 0.000 0.802 49 G HN 1.254 nan 8.290 nan 0.000 0.560 50 I N -1.230 119.280 120.570 -0.100 0.000 2.533 50 I HA 0.546 4.718 4.170 0.004 0.000 0.284 50 I C 1.093 177.178 176.117 -0.053 0.000 1.109 50 I CA 0.743 62.005 61.300 -0.063 0.000 1.412 50 I CB 0.767 38.741 38.000 -0.043 0.000 1.396 50 I HN 1.382 nan 8.210 nan 0.000 0.543 51 G N 3.010 111.790 108.800 -0.032 0.000 2.253 51 G HA2 0.183 4.145 3.960 0.004 0.000 0.209 51 G HA3 0.183 4.145 3.960 0.004 0.000 0.209 51 G C 0.568 175.472 174.900 0.007 0.000 0.997 51 G CA -0.340 44.753 45.100 -0.012 0.000 0.640 51 G HN 2.095 nan 8.290 nan 0.000 0.496 52 G N -1.081 107.709 108.800 -0.017 0.000 2.306 52 G HA2 0.409 4.371 3.960 0.004 0.000 0.262 52 G HA3 0.409 4.371 3.960 0.004 0.000 0.262 52 G C -0.643 174.239 174.900 -0.030 0.000 1.263 52 G CA -0.132 45.007 45.100 0.065 0.000 1.088 52 G HN 1.070 nan 8.290 nan 0.000 0.489 53 F N 0.721 120.674 119.950 0.005 0.000 2.483 53 F HA 0.843 5.370 4.527 0.000 0.000 0.329 53 F C 1.018 176.822 175.800 0.007 0.000 1.064 53 F CA -0.358 57.647 58.000 0.007 0.000 0.986 53 F CB 1.798 40.803 39.000 0.009 0.000 1.218 53 F HN 0.654 nan 8.300 nan 0.000 0.484 54 I N -0.870 119.813 120.570 0.188 0.000 2.865 54 I HA 0.543 4.716 4.170 0.004 0.000 0.302 54 I C -1.226 174.961 176.117 0.117 0.000 1.140 54 I CA -1.138 60.230 61.300 0.113 0.000 1.021 54 I CB 2.276 40.307 38.000 0.051 0.000 1.233 54 I HN 0.462 nan 8.210 nan 0.000 0.427 55 K N 4.307 124.758 120.400 0.084 0.000 2.201 55 K HA 0.698 5.020 4.320 0.004 0.000 0.278 55 K C -0.852 175.779 176.600 0.052 0.000 1.027 55 K CA -0.552 55.780 56.287 0.076 0.000 0.909 55 K CB 1.558 34.096 32.500 0.065 0.000 1.062 55 K HN 0.700 nan 8.250 nan 0.000 0.465 56 V N 0.638 120.587 119.914 0.057 0.000 3.141 56 V HA 0.630 4.752 4.120 0.004 0.000 0.312 56 V C -1.015 175.099 176.094 0.033 0.000 1.157 56 V CA -1.281 61.038 62.300 0.032 0.000 1.041 56 V CB 1.785 33.634 31.823 0.043 0.000 1.071 56 V HN 0.779 nan 8.190 nan 0.000 0.441 57 R N 1.359 121.847 120.500 -0.020 0.000 2.294 57 R HA 0.491 4.833 4.340 0.004 0.000 0.319 57 R C -0.739 175.590 176.300 0.048 0.000 0.984 57 R CA -0.450 55.608 56.100 -0.069 0.000 0.861 57 R CB 1.824 31.823 30.300 -0.502 0.000 1.104 57 R HN 0.885 nan 8.270 nan 0.000 0.451 58 Q N 3.386 123.232 119.800 0.076 0.000 2.340 58 Q HA 0.223 4.565 4.340 0.004 0.000 0.259 58 Q C -1.491 174.513 176.000 0.007 0.000 0.964 58 Q CA -0.464 55.393 55.803 0.089 0.000 0.900 58 Q CB 0.763 29.554 28.738 0.088 0.000 1.228 58 Q HN 0.503 nan 8.270 nan 0.000 0.449 59 Y N 2.355 122.731 120.300 0.125 0.000 2.352 59 Y HA 0.339 4.891 4.550 0.003 0.000 0.339 59 Y C -0.146 175.802 175.900 0.080 0.000 0.992 59 Y CA -0.772 57.402 58.100 0.123 0.000 1.100 59 Y CB 1.525 40.039 38.460 0.091 0.000 1.192 59 Y HN 0.581 nan 8.280 nan 0.000 0.458 60 D N 1.821 122.341 120.400 0.200 0.000 2.385 60 D HA 0.157 4.799 4.640 0.004 0.000 0.254 60 D C -0.315 176.054 176.300 0.115 0.000 1.053 60 D CA -0.438 53.638 54.000 0.128 0.000 0.992 60 D CB 1.273 42.122 40.800 0.082 0.000 1.145 60 D HN 0.700 nan 8.370 nan 0.000 0.523 61 Q N -0.572 119.276 119.800 0.080 0.000 2.451 61 Q HA -0.206 4.136 4.340 0.004 0.000 0.305 61 Q C -1.102 174.936 176.000 0.063 0.000 1.345 61 Q CA 0.698 56.539 55.803 0.062 0.000 0.854 61 Q CB -1.946 26.825 28.738 0.055 0.000 1.162 61 Q HN 0.431 nan 8.270 nan 0.000 0.440 62 I N 1.235 121.843 120.570 0.062 0.000 2.385 62 I HA 0.293 4.465 4.170 0.004 0.000 0.294 62 I C 0.149 176.282 176.117 0.026 0.000 0.988 62 I CA -1.298 60.028 61.300 0.043 0.000 1.265 62 I CB 0.933 38.955 38.000 0.036 0.000 1.388 62 I HN 0.175 nan 8.210 nan 0.000 0.480 63 L N 7.429 128.661 121.223 0.016 0.000 2.331 63 L HA 0.473 4.815 4.340 0.004 0.000 0.278 63 L C -0.183 176.691 176.870 0.007 0.000 1.106 63 L CA 0.333 55.181 54.840 0.013 0.000 0.824 63 L CB 0.758 42.823 42.059 0.010 0.000 1.142 63 L HN 0.455 nan 8.230 nan 0.000 0.443 64 I N 1.744 122.322 120.570 0.012 0.000 2.802 64 I HA 0.420 4.592 4.170 0.004 0.000 0.298 64 I C -1.168 174.961 176.117 0.021 0.000 1.176 64 I CA -0.455 60.851 61.300 0.011 0.000 1.025 64 I CB 2.284 40.290 38.000 0.010 0.000 1.243 64 I HN 0.701 nan 8.210 nan 0.000 0.424 65 E N 7.369 127.581 120.200 0.021 0.000 2.191 65 E HA 0.435 4.787 4.350 0.004 0.000 0.263 65 E C -1.616 175.010 176.600 0.043 0.000 0.881 65 E CA -0.723 55.699 56.400 0.037 0.000 0.757 65 E CB 1.398 31.114 29.700 0.027 0.000 1.147 65 E HN 0.402 nan 8.360 nan 0.000 0.414 66 I N 4.506 125.117 120.570 0.068 0.000 2.382 66 I HA 0.160 4.333 4.170 0.004 0.000 0.285 66 I C 0.113 176.293 176.117 0.105 0.000 1.007 66 I CA -0.719 60.614 61.300 0.054 0.000 1.142 66 I CB 0.447 38.457 38.000 0.017 0.000 1.289 66 I HN 0.749 nan 8.210 nan 0.000 0.453 67 C N 4.975 124.329 119.300 0.090 0.000 4.268 67 C HA -0.146 4.317 4.460 0.004 0.000 0.299 67 C C 1.651 176.792 174.990 0.250 0.000 1.429 67 C CA 0.821 59.919 59.018 0.133 0.000 2.018 67 C CB -2.472 25.322 27.740 0.090 0.000 1.277 67 C HN 1.279 nan 8.230 nan 0.000 0.767 68 G N -1.371 107.517 108.800 0.146 0.000 2.199 68 G HA2 -0.249 3.713 3.960 0.004 0.000 0.254 68 G HA3 -0.249 3.713 3.960 0.004 0.000 0.254 68 G C -0.314 174.578 174.900 -0.014 0.000 0.982 68 G CA 0.663 45.794 45.100 0.052 0.000 0.632 68 G HN 0.886 nan 8.290 nan 0.000 0.529 69 H N 1.180 120.251 119.070 0.002 0.000 2.604 69 H HA 0.579 5.137 4.556 0.004 0.000 0.306 69 H C 0.520 175.850 175.328 0.002 0.000 1.075 69 H CA -0.168 55.882 56.048 0.002 0.000 1.357 69 H CB 0.892 30.656 29.762 0.003 0.000 1.426 69 H HN 0.275 nan 8.280 nan 0.000 0.470 70 K N 1.990 122.435 120.400 0.075 0.000 2.218 70 K HA 0.704 5.026 4.320 0.004 0.000 0.276 70 K C -0.458 176.175 176.600 0.055 0.000 1.022 70 K CA -0.530 55.787 56.287 0.050 0.000 0.946 70 K CB 1.182 33.695 32.500 0.020 0.000 1.000 70 K HN 0.699 nan 8.250 nan 0.000 0.468 71 A N 2.836 125.681 122.820 0.042 0.000 2.604 71 A HA 0.617 4.939 4.320 0.004 0.000 0.295 71 A C -1.666 175.935 177.584 0.029 0.000 1.067 71 A CA -0.735 51.323 52.037 0.036 0.000 0.683 71 A CB 1.125 20.148 19.000 0.038 0.000 1.281 71 A HN 0.748 nan 8.150 nan 0.000 0.407 72 I N 0.730 121.316 120.570 0.027 0.000 2.608 72 I HA 0.821 4.994 4.170 0.004 0.000 0.295 72 I C 0.157 176.292 176.117 0.031 0.000 1.049 72 I CA 0.139 61.456 61.300 0.028 0.000 1.063 72 I CB 2.190 40.206 38.000 0.027 0.000 1.248 72 I HN 1.258 nan 8.210 nan 0.000 0.424 73 G N 3.401 112.222 108.800 0.036 0.000 2.340 73 G HA2 0.234 4.196 3.960 0.004 0.000 0.299 73 G HA3 0.234 4.196 3.960 0.004 0.000 0.299 73 G C -1.410 173.522 174.900 0.054 0.000 1.291 73 G CA -0.601 44.523 45.100 0.040 0.000 0.841 73 G HN 0.455 nan 8.290 nan 0.000 0.500 74 T N 0.410 114.999 114.554 0.059 0.000 2.851 74 T HA 0.498 4.851 4.350 0.004 0.000 0.298 74 T C -0.093 174.655 174.700 0.080 0.000 0.977 74 T CA 0.041 62.189 62.100 0.080 0.000 1.126 74 T CB 1.200 70.112 68.868 0.072 0.000 0.916 74 T HN 0.558 nan 8.240 nan 0.000 0.529 75 V N 5.455 125.436 119.914 0.111 0.000 2.487 75 V HA 0.427 4.549 4.120 0.004 0.000 0.298 75 V C -0.111 176.069 176.094 0.143 0.000 1.028 75 V CA -0.877 61.478 62.300 0.091 0.000 0.860 75 V CB 1.543 33.395 31.823 0.048 0.000 0.991 75 V HN 0.716 nan 8.190 nan 0.000 0.427 76 L N 5.105 126.388 121.223 0.100 0.000 2.307 76 L HA 0.697 5.039 4.340 0.004 0.000 0.282 76 L C -0.639 176.279 176.870 0.080 0.000 1.051 76 L CA -0.769 54.137 54.840 0.110 0.000 0.804 76 L CB 1.805 43.907 42.059 0.072 0.000 1.197 76 L HN 0.333 nan 8.230 nan 0.000 0.431 77 V N 1.786 121.756 119.914 0.093 0.000 2.487 77 V HA 0.932 5.054 4.120 0.004 0.000 0.298 77 V C 0.303 176.396 176.094 -0.000 0.000 1.028 77 V CA -0.256 62.063 62.300 0.031 0.000 0.860 77 V CB 1.351 33.189 31.823 0.024 0.000 0.991 77 V HN 1.024 nan 8.190 nan 0.000 0.427 78 G N 4.747 113.540 108.800 -0.012 0.000 2.427 78 G HA2 0.442 4.405 3.960 0.004 0.000 0.306 78 G HA3 0.442 4.405 3.960 0.004 0.000 0.306 78 G C -3.047 171.845 174.900 -0.014 0.000 1.280 78 G CA -0.469 44.621 45.100 -0.016 0.000 0.837 78 G HN 0.399 nan 8.290 nan 0.000 0.482 79 P HA 0.160 nan 4.420 nan 0.000 0.238 79 P C 0.233 177.530 177.300 -0.005 0.000 1.714 79 P CA 0.427 63.523 63.100 -0.006 0.000 0.908 79 P CB -0.319 31.380 31.700 -0.000 0.000 1.893 80 T N 2.019 116.568 114.554 -0.009 0.000 2.869 80 T HA 0.243 4.596 4.350 0.004 0.000 0.295 80 T C -0.926 173.767 174.700 -0.012 0.000 0.987 80 T CA -1.916 60.177 62.100 -0.011 0.000 1.109 80 T CB 0.693 69.554 68.868 -0.012 0.000 0.932 80 T HN 0.077 nan 8.240 nan 0.000 0.518 81 P HA 0.029 nan 4.420 nan 0.000 0.222 81 P C 0.190 177.483 177.300 -0.011 0.000 1.147 81 P CA 0.747 63.840 63.100 -0.011 0.000 0.790 81 P CB -0.116 31.577 31.700 -0.011 0.000 0.780 82 V N -4.585 115.321 119.914 -0.012 0.000 3.120 82 V HA 0.499 4.621 4.120 0.004 0.000 0.303 82 V C -0.916 175.170 176.094 -0.013 0.000 1.238 82 V CA -1.463 60.830 62.300 -0.012 0.000 1.008 82 V CB 1.616 33.432 31.823 -0.011 0.000 1.064 82 V HN -0.232 nan 8.190 nan 0.000 0.434 83 N N 2.824 121.517 118.700 -0.012 0.000 2.475 83 N HA 0.446 5.188 4.740 0.004 0.000 0.267 83 N C -0.804 174.699 175.510 -0.011 0.000 1.169 83 N CA -0.025 53.017 53.050 -0.012 0.000 0.947 83 N CB 0.956 39.435 38.487 -0.013 0.000 1.061 83 N HN 0.619 nan 8.380 nan 0.000 0.466 84 I N 3.676 124.240 120.570 -0.011 0.000 2.436 84 I HA 0.323 4.495 4.170 0.004 0.000 0.289 84 I C -0.105 176.007 176.117 -0.008 0.000 1.010 84 I CA -0.635 60.659 61.300 -0.011 0.000 1.098 84 I CB 1.537 39.529 38.000 -0.013 0.000 1.266 84 I HN 0.207 nan 8.210 nan 0.000 0.434 85 I N 5.601 126.166 120.570 -0.008 0.000 2.297 85 I HA 0.368 4.540 4.170 0.004 0.000 0.291 85 I C 0.920 177.033 176.117 -0.007 0.000 1.033 85 I CA -0.090 61.207 61.300 -0.006 0.000 1.253 85 I CB 0.754 38.749 38.000 -0.009 0.000 1.396 85 I HN 0.575 nan 8.210 nan 0.000 0.476 86 G N 5.622 114.420 108.800 -0.003 0.000 2.535 86 G HA2 0.356 4.318 3.960 0.004 0.000 0.303 86 G HA3 0.356 4.318 3.960 0.004 0.000 0.303 86 G C 0.925 175.824 174.900 -0.002 0.000 1.237 86 G CA -0.536 44.562 45.100 -0.003 0.000 0.986 86 G HN 0.583 nan 8.290 nan 0.000 0.494 87 R N 0.137 120.636 120.500 -0.002 0.000 2.139 87 R HA -0.163 4.179 4.340 0.004 0.000 0.243 87 R C 2.359 178.662 176.300 0.005 0.000 1.145 87 R CA 1.552 57.652 56.100 0.000 0.000 0.976 87 R CB -0.163 30.137 30.300 0.001 0.000 0.866 87 R HN 0.721 nan 8.270 nan 0.000 0.449 88 N N 1.074 119.779 118.700 0.009 0.000 2.289 88 N HA -0.185 4.557 4.740 0.004 0.000 0.184 88 N C 1.475 176.993 175.510 0.014 0.000 1.016 88 N CA 1.411 54.469 53.050 0.014 0.000 0.872 88 N CB -0.165 38.333 38.487 0.020 0.000 0.973 88 N HN 0.316 nan 8.380 nan 0.000 0.433 89 L N -0.305 120.924 121.223 0.010 0.000 2.537 89 L HA 0.237 4.579 4.340 0.004 0.000 0.224 89 L C 2.349 179.220 176.870 0.002 0.000 1.065 89 L CA -0.031 54.815 54.840 0.010 0.000 0.860 89 L CB -0.068 41.997 42.059 0.011 0.000 1.086 89 L HN -0.025 nan 8.230 nan 0.000 0.482 90 L N 0.239 121.459 121.223 -0.004 0.000 2.083 90 L HA -0.189 4.153 4.340 0.004 0.000 0.209 90 L C 2.812 179.675 176.870 -0.012 0.000 1.083 90 L CA 1.957 56.788 54.840 -0.014 0.000 0.752 90 L CB -1.005 41.045 42.059 -0.015 0.000 0.899 90 L HN 0.450 nan 8.230 nan 0.000 0.433 91 T N -3.534 111.018 114.554 -0.002 0.000 2.788 91 T HA -0.203 4.149 4.350 0.004 0.000 0.268 91 T C 1.835 176.539 174.700 0.005 0.000 1.044 91 T CA 0.785 62.886 62.100 0.001 0.000 1.139 91 T CB -0.256 68.615 68.868 0.005 0.000 0.867 91 T HN 0.242 nan 8.240 nan 0.000 0.454 92 Q N 1.500 121.306 119.800 0.010 0.000 2.170 92 Q HA 0.052 4.395 4.340 0.004 0.000 0.203 92 Q C 2.412 178.429 176.000 0.028 0.000 0.976 92 Q CA 1.220 57.035 55.803 0.020 0.000 0.858 92 Q CB -0.539 28.213 28.738 0.024 0.000 0.907 92 Q HN 0.902 nan 8.270 nan 0.000 0.433 93 I N -3.946 116.632 120.570 0.013 0.000 3.875 93 I HA 0.367 4.539 4.170 0.004 0.000 0.329 93 I C 0.711 176.819 176.117 -0.016 0.000 1.295 93 I CA 0.504 61.810 61.300 0.010 0.000 1.129 93 I CB -0.231 37.733 38.000 -0.061 0.000 1.008 93 I HN 0.124 nan 8.210 nan 0.000 0.413 94 G N 1.721 110.518 108.800 -0.005 0.000 2.198 94 G HA2 -0.312 3.651 3.960 0.004 0.000 0.257 94 G HA3 -0.312 3.651 3.960 0.004 0.000 0.257 94 G C 0.198 175.081 174.900 -0.027 0.000 1.042 94 G CA 0.153 45.249 45.100 -0.007 0.000 0.791 94 G HN 0.620 nan 8.290 nan 0.000 0.502 95 C N 1.771 121.048 119.300 -0.038 0.000 2.585 95 C HA 0.828 5.290 4.460 0.004 0.000 0.406 95 C C 1.132 176.109 174.990 -0.022 0.000 1.312 95 C CA 0.779 59.771 59.018 -0.042 0.000 1.924 95 C CB -0.251 27.459 27.740 -0.050 0.000 2.578 95 C HN 1.147 nan 8.230 nan 0.000 0.580 96 T N 4.465 119.008 114.554 -0.018 0.000 2.883 96 T HA 0.584 4.936 4.350 0.004 0.000 0.296 96 T C -0.904 173.800 174.700 0.006 0.000 1.117 96 T CA -0.814 61.282 62.100 -0.006 0.000 1.006 96 T CB 0.951 69.813 68.868 -0.011 0.000 1.191 96 T HN 0.610 nan 8.240 nan 0.000 0.508 97 L N 1.899 123.139 121.223 0.028 0.000 2.289 97 L HA 0.577 4.919 4.340 0.004 0.000 0.285 97 L C -0.451 176.468 176.870 0.081 0.000 1.049 97 L CA -0.739 54.144 54.840 0.071 0.000 0.804 97 L CB 1.023 43.149 42.059 0.112 0.000 1.195 97 L HN 0.742 nan 8.230 nan 0.000 0.428 98 N N 3.279 122.043 118.700 0.107 0.000 2.260 98 N HA 0.755 5.498 4.740 0.004 0.000 0.293 98 N C -1.195 174.417 175.510 0.171 0.000 1.058 98 N CA -0.478 52.596 53.050 0.041 0.000 0.824 98 N CB 2.127 40.609 38.487 -0.008 0.000 1.551 98 N HN 0.424 nan 8.380 nan 0.000 0.475 99 F N 0.000 119.929 119.950 -0.036 0.000 2.286 99 F HA 0.000 4.530 4.527 0.004 0.000 0.279 99 F CA 0.000 57.976 58.000 -0.040 0.000 1.383 99 F CB 0.000 38.970 39.000 -0.050 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574