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 1vq8_1_Q DATA FIRST_RESID 1 DATA SEQUENCE PSSNGPLEGT RGKLKNKPRD RGTSPPQRAV EEFDDGEKVH LKIDPSVPNG DATA SEQUENCE RFHPRFDGQT GTVEGKQGDA YKVDIVDGGK EKTIIVTAAH LRRQE 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 0.000 177.298 177.300 -0.004 0.000 1.155 1 P CA 0.000 63.097 63.100 -0.004 0.000 0.800 1 P CB 0.000 31.698 31.700 -0.004 0.000 0.726 2 S N -1.484 114.213 115.700 -0.005 0.000 2.478 2 S HA 0.299 4.769 4.470 -0.000 0.000 0.222 2 S C 0.717 175.314 174.600 -0.005 0.000 1.008 2 S CA 0.912 59.109 58.200 -0.005 0.000 0.928 2 S CB -0.254 62.943 63.200 -0.005 0.000 0.781 2 S HN 0.749 nan 8.310 nan 0.000 0.518 3 S N 0.431 116.128 115.700 -0.005 0.000 2.661 3 S HA 0.640 5.110 4.470 -0.000 0.000 0.285 3 S C -0.648 173.950 174.600 -0.004 0.000 1.138 3 S CA -0.838 57.359 58.200 -0.005 0.000 0.855 3 S CB 1.406 64.602 63.200 -0.008 0.000 1.136 3 S HN 0.146 nan 8.310 nan 0.000 0.484 4 N N -0.341 118.358 118.700 -0.001 0.000 2.365 4 N HA 0.317 5.057 4.740 -0.000 0.000 0.257 4 N C 0.327 175.843 175.510 0.009 0.000 1.287 4 N CA 0.017 53.070 53.050 0.004 0.000 0.882 4 N CB 0.468 38.959 38.487 0.006 0.000 1.250 4 N HN 0.903 nan 8.380 nan 0.000 0.507 5 G N 0.399 109.197 108.800 -0.002 0.000 2.651 5 G HA2 0.159 4.119 3.960 -0.000 0.000 0.260 5 G HA3 0.159 4.119 3.960 -0.000 0.000 0.260 5 G C -1.316 173.574 174.900 -0.018 0.000 1.216 5 G CA -0.816 44.279 45.100 -0.009 0.000 0.913 5 G HN 0.105 nan 8.290 nan 0.000 0.535 6 P HA -0.019 nan 4.420 nan 0.000 0.218 6 P C 1.334 178.493 177.300 -0.234 0.000 1.149 6 P CA 0.838 63.832 63.100 -0.177 0.000 0.817 6 P CB 0.134 31.693 31.700 -0.235 0.000 0.785 7 L N -1.002 120.133 121.223 -0.147 0.000 2.728 7 L HA 0.151 4.491 4.340 -0.000 0.000 0.235 7 L C 1.009 177.832 176.870 -0.079 0.000 1.197 7 L CA -0.273 54.491 54.840 -0.128 0.000 0.992 7 L CB -0.551 41.443 42.059 -0.108 0.000 1.263 7 L HN 0.027 nan 8.230 nan 0.000 0.484 8 E N 1.782 121.947 120.200 -0.058 0.000 2.376 8 E HA 0.047 4.397 4.350 -0.000 0.000 0.266 8 E C 1.003 177.585 176.600 -0.030 0.000 1.009 8 E CA 0.824 57.204 56.400 -0.033 0.000 0.902 8 E CB 1.026 30.716 29.700 -0.017 0.000 0.972 8 E HN 0.398 nan 8.360 nan 0.000 0.439 9 G N 3.947 112.732 108.800 -0.025 0.000 2.203 9 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.263 9 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.263 9 G C 0.632 175.517 174.900 -0.025 0.000 1.012 9 G CA 0.988 46.076 45.100 -0.020 0.000 0.749 9 G HN 0.685 nan 8.290 nan 0.000 0.512 10 T N -2.701 111.831 114.554 -0.037 0.000 3.223 10 T HA 0.368 4.718 4.350 -0.000 0.000 0.259 10 T C 1.701 176.380 174.700 -0.036 0.000 1.015 10 T CA 0.596 62.670 62.100 -0.043 0.000 0.908 10 T CB 0.445 69.270 68.868 -0.073 0.000 1.054 10 T HN 0.407 nan 8.240 nan 0.000 0.567 11 R N 1.206 121.690 120.500 -0.027 0.000 2.096 11 R HA -0.092 4.248 4.340 -0.000 0.000 0.240 11 R C 2.342 178.631 176.300 -0.017 0.000 1.139 11 R CA 2.150 58.237 56.100 -0.022 0.000 0.952 11 R CB -1.000 29.291 30.300 -0.016 0.000 0.854 11 R HN 0.548 nan 8.270 nan 0.000 0.436 12 G N 1.404 110.196 108.800 -0.012 0.000 2.425 12 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.213 12 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.213 12 G C 1.304 176.200 174.900 -0.005 0.000 1.201 12 G CA 0.830 45.926 45.100 -0.007 0.000 0.799 12 G HN 0.493 nan 8.290 nan 0.000 0.534 13 K N 0.234 120.631 120.400 -0.006 0.000 2.360 13 K HA 0.088 4.408 4.320 -0.000 0.000 0.201 13 K C 1.581 178.174 176.600 -0.012 0.000 1.046 13 K CA 1.016 57.302 56.287 -0.001 0.000 0.940 13 K CB -0.248 32.256 32.500 0.005 0.000 0.748 13 K HN 0.362 nan 8.250 nan 0.000 0.465 14 L N 0.583 121.790 121.223 -0.027 0.000 2.818 14 L HA 0.260 4.600 4.340 -0.000 0.000 0.243 14 L C 0.175 177.032 176.870 -0.022 0.000 1.185 14 L CA -0.433 54.385 54.840 -0.038 0.000 0.988 14 L CB 0.321 42.341 42.059 -0.066 0.000 1.292 14 L HN 0.131 nan 8.230 nan 0.000 0.519 15 K N 0.910 121.303 120.400 -0.011 0.000 2.207 15 K HA 0.312 4.632 4.320 -0.000 0.000 0.255 15 K C -0.432 176.170 176.600 0.003 0.000 0.941 15 K CA -0.535 55.749 56.287 -0.006 0.000 0.825 15 K CB 1.611 34.107 32.500 -0.007 0.000 1.119 15 K HN 0.004 nan 8.250 nan 0.000 0.430 16 N N 2.125 120.828 118.700 0.005 0.000 2.530 16 N HA 0.089 4.829 4.740 -0.000 0.000 0.277 16 N C -1.030 174.485 175.510 0.008 0.000 1.168 16 N CA -0.507 52.549 53.050 0.010 0.000 0.979 16 N CB 0.802 39.296 38.487 0.011 0.000 1.141 16 N HN 0.261 nan 8.380 nan 0.000 0.459 17 K N 2.492 122.899 120.400 0.010 0.000 2.350 17 K HA 0.099 4.419 4.320 -0.000 0.000 0.279 17 K C -1.685 174.919 176.600 0.008 0.000 1.027 17 K CA -1.484 54.808 56.287 0.009 0.000 0.969 17 K CB 0.699 33.205 32.500 0.010 0.000 0.954 17 K HN 0.312 nan 8.250 nan 0.000 0.474 18 P HA -0.250 nan 4.420 nan 0.000 0.219 18 P C 0.339 177.643 177.300 0.006 0.000 1.153 18 P CA 1.560 64.663 63.100 0.005 0.000 0.865 18 P CB 0.227 31.929 31.700 0.004 0.000 0.788 19 R N -1.207 119.297 120.500 0.007 0.000 2.276 19 R HA -0.004 4.336 4.340 -0.000 0.000 0.203 19 R C 1.009 177.314 176.300 0.009 0.000 1.017 19 R CA 0.742 56.846 56.100 0.007 0.000 1.010 19 R CB -0.236 30.068 30.300 0.007 0.000 0.900 19 R HN 0.279 nan 8.270 nan 0.000 0.469 20 D N 0.457 120.863 120.400 0.010 0.000 2.340 20 D HA -0.030 4.610 4.640 -0.000 0.000 0.217 20 D C 0.305 176.612 176.300 0.012 0.000 1.081 20 D CA 0.027 54.034 54.000 0.013 0.000 0.842 20 D CB 0.300 41.110 40.800 0.016 0.000 0.934 20 D HN 0.045 nan 8.370 nan 0.000 0.511 21 R N 1.223 121.729 120.500 0.009 0.000 2.590 21 R HA 0.304 4.644 4.340 -0.000 0.000 0.274 21 R C 0.328 176.632 176.300 0.008 0.000 1.061 21 R CA 0.807 56.911 56.100 0.008 0.000 1.081 21 R CB 0.364 30.668 30.300 0.006 0.000 0.984 21 R HN 0.174 nan 8.270 nan 0.000 0.448 22 G N 1.784 110.589 108.800 0.007 0.000 2.629 22 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.686 22 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.686 22 G C -0.700 174.204 174.900 0.008 0.000 1.232 22 G CA -0.448 44.656 45.100 0.007 0.000 0.803 22 G HN 0.669 nan 8.290 nan 0.000 0.638 23 T N 1.867 116.424 114.554 0.006 0.000 2.872 23 T HA 0.333 4.683 4.350 -0.000 0.000 0.292 23 T C 1.165 175.868 174.700 0.006 0.000 1.036 23 T CA 1.093 63.197 62.100 0.006 0.000 1.136 23 T CB 0.267 69.138 68.868 0.005 0.000 1.052 23 T HN 0.978 nan 8.240 nan 0.000 0.512 24 S N 3.985 119.687 115.700 0.004 0.000 2.632 24 S HA 0.393 4.863 4.470 -0.000 0.000 0.271 24 S C -2.044 172.557 174.600 0.001 0.000 1.260 24 S CA -1.210 56.991 58.200 0.003 0.000 1.010 24 S CB 0.545 63.745 63.200 -0.001 0.000 0.965 24 S HN 0.504 nan 8.310 nan 0.000 0.534 25 P HA 0.189 nan 4.420 nan 0.000 0.267 25 P C -2.006 175.295 177.300 0.001 0.000 1.205 25 P CA -0.945 62.157 63.100 0.003 0.000 0.765 25 P CB 0.012 31.715 31.700 0.006 0.000 0.828 26 P HA -0.162 nan 4.420 nan 0.000 0.222 26 P C 1.527 178.828 177.300 0.002 0.000 1.147 26 P CA 0.814 63.914 63.100 0.001 0.000 0.790 26 P CB 0.168 31.868 31.700 0.001 0.000 0.780 27 Q N 1.240 121.040 119.800 0.000 0.000 2.029 27 Q HA -0.229 4.111 4.340 -0.000 0.000 0.209 27 Q C 2.209 178.208 176.000 -0.001 0.000 0.999 27 Q CA 2.107 57.908 55.803 -0.004 0.000 0.857 27 Q CB -0.524 28.211 28.738 -0.005 0.000 0.926 27 Q HN 0.243 nan 8.270 nan 0.000 0.415 28 R N -0.709 119.797 120.500 0.011 0.000 2.316 28 R HA 0.094 4.434 4.340 -0.000 0.000 0.202 28 R C 1.425 177.754 176.300 0.049 0.000 1.029 28 R CA 0.949 57.069 56.100 0.033 0.000 1.018 28 R CB -0.154 30.174 30.300 0.046 0.000 0.888 28 R HN 0.217 nan 8.270 nan 0.000 0.471 29 A N 0.797 123.633 122.820 0.027 0.000 2.238 29 A HA 0.206 4.526 4.320 -0.000 0.000 0.210 29 A C 1.525 179.143 177.584 0.057 0.000 1.179 29 A CA 0.035 52.091 52.037 0.032 0.000 0.827 29 A CB 0.583 19.584 19.000 0.002 0.000 0.856 29 A HN 0.169 nan 8.150 nan 0.000 0.488 30 V N -0.303 119.635 119.914 0.041 0.000 3.477 30 V HA 0.084 4.204 4.120 -0.000 0.000 0.297 30 V C 0.516 176.622 176.094 0.019 0.000 1.433 30 V CA 0.041 62.362 62.300 0.034 0.000 1.052 30 V CB -0.006 31.823 31.823 0.009 0.000 0.895 30 V HN 0.492 nan 8.190 nan 0.000 0.438 31 E N 2.183 122.378 120.200 -0.008 0.000 2.481 31 E HA -0.012 4.338 4.350 -0.000 0.000 0.263 31 E C -0.057 176.438 176.600 -0.175 0.000 0.992 31 E CA 0.641 56.943 56.400 -0.164 0.000 0.938 31 E CB 0.347 29.885 29.700 -0.270 0.000 0.933 31 E HN 0.305 nan 8.360 nan 0.000 0.453 32 E N 3.056 123.078 120.200 -0.297 0.000 2.171 32 E HA 0.323 4.673 4.350 -0.000 0.000 0.271 32 E C -0.844 175.519 176.600 -0.395 0.000 0.916 32 E CA -0.508 55.833 56.400 -0.099 0.000 0.774 32 E CB 0.868 30.562 29.700 -0.010 0.000 1.128 32 E HN 0.351 nan 8.360 nan 0.000 0.403 33 F N 1.036 121.026 119.950 0.066 0.000 2.522 33 F HA 0.307 4.834 4.527 -0.000 0.000 0.324 33 F C 0.660 176.476 175.800 0.027 0.000 1.077 33 F CA -0.894 57.033 58.000 -0.122 0.000 0.944 33 F CB 1.507 40.210 39.000 -0.495 0.000 1.175 33 F HN 0.121 nan 8.300 nan 0.000 0.468 34 D N 0.719 121.222 120.400 0.171 0.000 2.229 34 D HA 0.177 4.817 4.640 -0.000 0.000 0.249 34 D C -0.816 175.546 176.300 0.104 0.000 1.027 34 D CA -0.471 53.604 54.000 0.126 0.000 0.923 34 D CB 1.048 41.889 40.800 0.068 0.000 1.174 34 D HN 0.357 nan 8.370 nan 0.000 0.443 35 D N -0.269 120.185 120.400 0.091 0.000 2.449 35 D HA 0.293 4.933 4.640 -0.000 0.000 0.236 35 D C 1.598 177.915 176.300 0.029 0.000 1.149 35 D CA 0.867 54.904 54.000 0.060 0.000 0.878 35 D CB 0.627 41.457 40.800 0.050 0.000 1.198 35 D HN 0.676 nan 8.370 nan 0.000 0.446 36 G N 1.443 110.246 108.800 0.006 0.000 2.253 36 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.251 36 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.251 36 G C 0.267 175.154 174.900 -0.023 0.000 0.998 36 G CA 0.028 45.122 45.100 -0.009 0.000 0.621 36 G HN 0.555 nan 8.290 nan 0.000 0.524 37 E N 1.212 121.401 120.200 -0.018 0.000 2.373 37 E HA 0.303 4.653 4.350 -0.000 0.000 0.267 37 E C 0.061 176.601 176.600 -0.100 0.000 1.032 37 E CA -0.106 56.274 56.400 -0.032 0.000 0.889 37 E CB 0.507 30.225 29.700 0.031 0.000 0.984 37 E HN 0.046 nan 8.360 nan 0.000 0.425 38 K N 2.260 122.592 120.400 -0.113 0.000 2.276 38 K HA 0.232 4.552 4.320 -0.000 0.000 0.285 38 K C -0.407 176.031 176.600 -0.270 0.000 1.062 38 K CA -0.344 55.841 56.287 -0.169 0.000 0.918 38 K CB 1.007 33.421 32.500 -0.142 0.000 1.055 38 K HN 0.352 nan 8.250 nan 0.000 0.477 39 V N 0.121 119.837 119.914 -0.329 0.000 2.656 39 V HA 0.446 4.566 4.120 -0.000 0.000 0.307 39 V C -0.416 175.497 176.094 -0.302 0.000 1.051 39 V CA -1.072 60.973 62.300 -0.425 0.000 0.893 39 V CB 1.376 32.823 31.823 -0.626 0.000 0.999 39 V HN 0.738 nan 8.190 nan 0.000 0.426 40 H N 3.527 122.508 119.070 -0.147 0.000 2.525 40 H HA 0.654 5.210 4.556 0.000 0.000 0.339 40 H C -0.873 174.393 175.328 -0.104 0.000 1.109 40 H CA -0.540 55.449 56.048 -0.099 0.000 1.352 40 H CB 1.693 31.433 29.762 -0.037 0.000 1.461 40 H HN 0.517 nan 8.280 nan 0.000 0.533 41 L N 3.320 124.551 121.223 0.013 0.000 2.282 41 L HA 0.364 4.704 4.340 -0.000 0.000 0.288 41 L C -0.329 176.655 176.870 0.190 0.000 1.033 41 L CA -0.288 54.516 54.840 -0.060 0.000 0.807 41 L CB 1.064 42.791 42.059 -0.553 0.000 1.209 41 L HN 0.531 nan 8.230 nan 0.000 0.423 42 K N 3.767 124.416 120.400 0.416 0.000 2.606 42 K HA 0.464 4.784 4.320 -0.000 0.000 0.259 42 K C -1.244 175.594 176.600 0.397 0.000 1.001 42 K CA -0.259 56.267 56.287 0.398 0.000 0.881 42 K CB 0.769 33.398 32.500 0.214 0.000 1.288 42 K HN 0.433 nan 8.250 nan 0.000 0.452 43 I N 2.536 123.244 120.570 0.231 0.000 2.692 43 I HA 0.053 4.223 4.170 -0.000 0.000 0.284 43 I C 0.245 176.493 176.117 0.218 0.000 1.159 43 I CA 0.155 61.487 61.300 0.053 0.000 1.423 43 I CB 0.556 38.341 38.000 -0.358 0.000 1.380 43 I HN 0.611 nan 8.210 nan 0.000 0.580 44 D N 8.476 129.130 120.400 0.422 0.000 2.359 44 D HA 0.228 4.868 4.640 -0.000 0.000 0.230 44 D C -1.747 174.637 176.300 0.139 0.000 1.118 44 D CA -2.366 51.747 54.000 0.188 0.000 0.844 44 D CB 1.689 42.537 40.800 0.080 0.000 1.059 44 D HN 0.131 nan 8.370 nan 0.000 0.493 45 P HA -0.157 nan 4.420 nan 0.000 0.218 45 P C 1.025 178.347 177.300 0.036 0.000 1.152 45 P CA 1.189 64.308 63.100 0.031 0.000 0.857 45 P CB 0.310 32.020 31.700 0.017 0.000 0.787 46 S N -1.587 114.137 115.700 0.040 0.000 2.515 46 S HA 0.007 4.477 4.470 -0.000 0.000 0.231 46 S C 0.827 175.451 174.600 0.040 0.000 0.987 46 S CA 0.435 58.653 58.200 0.030 0.000 0.936 46 S CB -0.342 62.870 63.200 0.020 0.000 0.766 46 S HN -0.056 nan 8.310 nan 0.000 0.528 47 V N 3.356 123.316 119.914 0.077 0.000 2.333 47 V HA 0.211 4.331 4.120 -0.000 0.000 0.274 47 V C -1.737 174.446 176.094 0.148 0.000 1.028 47 V CA -1.664 60.695 62.300 0.098 0.000 0.851 47 V CB 1.208 33.053 31.823 0.037 0.000 1.000 47 V HN 0.098 nan 8.190 nan 0.000 0.456 48 P HA -0.050 nan 4.420 nan 0.000 0.212 48 P C 0.361 177.691 177.300 0.051 0.000 1.180 48 P CA 1.070 64.196 63.100 0.044 0.000 0.906 48 P CB 0.209 31.924 31.700 0.026 0.000 0.782 49 N N -1.243 117.508 118.700 0.085 0.000 2.434 49 N HA 0.301 5.041 4.740 -0.000 0.000 0.266 49 N C 1.177 176.799 175.510 0.186 0.000 1.223 49 N CA 0.646 53.749 53.050 0.088 0.000 0.972 49 N CB -0.050 38.477 38.487 0.067 0.000 1.207 49 N HN 0.211 nan 8.380 nan 0.000 0.525 50 G N -0.013 108.863 108.800 0.128 0.000 2.143 50 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.248 50 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.248 50 G C 0.032 175.008 174.900 0.127 0.000 0.991 50 G CA 0.083 45.299 45.100 0.192 0.000 0.689 50 G HN 0.546 nan 8.290 nan 0.000 0.522 51 R N -0.716 119.696 120.500 -0.145 0.000 2.543 51 R HA 0.669 5.009 4.340 -0.000 0.000 0.268 51 R C 0.715 176.907 176.300 -0.181 0.000 1.067 51 R CA -0.080 55.733 56.100 -0.477 0.000 1.142 51 R CB 0.428 30.361 30.300 -0.612 0.000 1.110 51 R HN 0.384 nan 8.270 nan 0.000 0.549 52 F N -2.229 117.690 119.950 -0.051 0.000 2.611 52 F HA 0.358 4.885 4.527 -0.000 0.000 0.374 52 F C 0.456 176.317 175.800 0.100 0.000 1.110 52 F CA -1.365 56.696 58.000 0.101 0.000 1.090 52 F CB 0.168 39.280 39.000 0.187 0.000 1.388 52 F HN 0.286 nan 8.300 nan 0.000 0.501 53 H N 2.047 121.331 119.070 0.357 0.000 2.848 53 H HA 0.180 4.736 4.556 -0.000 0.000 0.317 53 H C -1.942 173.386 175.328 0.001 0.000 1.046 53 H CA -1.738 54.332 56.048 0.036 0.000 1.470 53 H CB 1.457 31.143 29.762 -0.127 0.000 1.483 53 H HN 0.268 nan 8.280 nan 0.000 0.548 54 P HA -0.225 nan 4.420 nan 0.000 0.218 54 P C 1.521 178.876 177.300 0.090 0.000 1.150 54 P CA 1.603 64.644 63.100 -0.098 0.000 0.841 54 P CB -0.018 31.549 31.700 -0.222 0.000 0.784 55 R N -1.107 119.484 120.500 0.152 0.000 2.200 55 R HA -0.114 4.226 4.340 -0.000 0.000 0.234 55 R C 1.021 177.269 176.300 -0.087 0.000 1.127 55 R CA 1.153 57.218 56.100 -0.059 0.000 0.989 55 R CB -0.487 29.624 30.300 -0.314 0.000 0.869 55 R HN 0.143 nan 8.270 nan 0.000 0.459 56 F N 0.529 120.660 119.950 0.301 0.000 2.765 56 F HA 0.207 4.734 4.527 0.000 0.000 0.302 56 F C 0.194 176.084 175.800 0.151 0.000 1.111 56 F CA -0.938 57.156 58.000 0.156 0.000 1.359 56 F CB -0.354 38.673 39.000 0.045 0.000 1.097 56 F HN -0.165 nan 8.300 nan 0.000 0.577 57 D N 0.144 120.831 120.400 0.479 0.000 2.493 57 D HA 0.340 4.980 4.640 -0.000 0.000 0.240 57 D C 1.382 177.794 176.300 0.185 0.000 1.142 57 D CA 1.688 55.922 54.000 0.390 0.000 0.872 57 D CB 0.654 41.612 40.800 0.264 0.000 1.173 57 D HN 0.418 nan 8.370 nan 0.000 0.467 58 G N 2.175 111.049 108.800 0.123 0.000 2.194 58 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.236 58 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.236 58 G C 0.352 175.262 174.900 0.017 0.000 0.987 58 G CA -0.269 44.860 45.100 0.048 0.000 0.635 58 G HN 0.496 nan 8.290 nan 0.000 0.520 59 Q N 0.714 120.518 119.800 0.006 0.000 2.354 59 Q HA 0.505 4.845 4.340 -0.000 0.000 0.244 59 Q C -0.262 175.725 176.000 -0.021 0.000 0.969 59 Q CA 0.598 56.383 55.803 -0.029 0.000 0.885 59 Q CB 1.090 29.769 28.738 -0.097 0.000 1.241 59 Q HN 0.239 nan 8.270 nan 0.000 0.461 60 T N 1.693 116.248 114.554 0.002 0.000 2.912 60 T HA 0.504 4.854 4.350 -0.000 0.000 0.326 60 T C 0.119 174.781 174.700 -0.064 0.000 1.080 60 T CA -0.562 61.564 62.100 0.044 0.000 1.000 60 T CB 0.966 69.927 68.868 0.155 0.000 1.008 60 T HN 0.640 nan 8.240 nan 0.000 0.473 61 G N 1.513 110.233 108.800 -0.132 0.000 2.671 61 G HA2 0.652 4.612 3.960 -0.000 0.000 0.275 61 G HA3 0.652 4.612 3.960 -0.000 0.000 0.275 61 G C -0.760 174.050 174.900 -0.150 0.000 1.368 61 G CA -0.587 44.423 45.100 -0.151 0.000 1.044 61 G HN 0.502 nan 8.290 nan 0.000 0.543 62 T N 0.238 114.711 114.554 -0.135 0.000 2.840 62 T HA 0.387 4.737 4.350 -0.000 0.000 0.287 62 T C -0.142 174.495 174.700 -0.104 0.000 0.991 62 T CA -0.253 61.779 62.100 -0.115 0.000 0.964 62 T CB 1.599 70.420 68.868 -0.078 0.000 0.954 62 T HN 0.335 nan 8.240 nan 0.000 0.438 63 V N 4.258 124.104 119.914 -0.115 0.000 2.493 63 V HA 0.096 4.216 4.120 -0.000 0.000 0.292 63 V C 0.905 176.998 176.094 -0.003 0.000 1.016 63 V CA 0.448 62.710 62.300 -0.063 0.000 1.097 63 V CB 0.321 32.101 31.823 -0.071 0.000 0.947 63 V HN 0.849 nan 8.190 nan 0.000 0.479 64 E N 3.570 123.782 120.200 0.020 0.000 2.734 64 E HA 0.420 4.770 4.350 -0.000 0.000 0.211 64 E C 0.589 177.216 176.600 0.045 0.000 0.991 64 E CA 0.534 56.947 56.400 0.021 0.000 1.065 64 E CB 1.238 30.937 29.700 -0.002 0.000 1.047 64 E HN 0.965 nan 8.360 nan 0.000 0.470 65 G N 1.694 110.547 108.800 0.089 0.000 2.334 65 G HA2 0.024 3.984 3.960 -0.000 0.000 0.315 65 G HA3 0.024 3.984 3.960 -0.000 0.000 0.315 65 G C -1.341 173.626 174.900 0.110 0.000 1.284 65 G CA -0.589 44.563 45.100 0.087 0.000 0.985 65 G HN 0.088 nan 8.290 nan 0.000 0.504 66 K N -1.390 119.034 120.400 0.040 0.000 2.533 66 K HA 0.803 5.123 4.320 -0.000 0.000 0.272 66 K C -0.977 175.601 176.600 -0.036 0.000 0.985 66 K CA -1.043 55.227 56.287 -0.027 0.000 0.876 66 K CB 2.338 34.727 32.500 -0.186 0.000 1.452 66 K HN 0.647 nan 8.250 nan 0.000 0.439 67 Q N 0.633 120.402 119.800 -0.052 0.000 2.337 67 Q HA 0.391 4.731 4.340 -0.000 0.000 0.264 67 Q C -0.007 175.964 176.000 -0.048 0.000 1.007 67 Q CA 0.351 56.136 55.803 -0.030 0.000 0.727 67 Q CB 1.407 30.143 28.738 -0.003 0.000 1.256 67 Q HN 0.978 nan 8.270 nan 0.000 0.467 68 G N 3.367 112.138 108.800 -0.049 0.000 2.550 68 G HA2 -0.335 3.625 3.960 -0.000 0.000 0.277 68 G HA3 -0.335 3.625 3.960 -0.000 0.000 0.277 68 G C 0.211 175.055 174.900 -0.093 0.000 1.190 68 G CA 0.341 45.411 45.100 -0.050 0.000 0.971 68 G HN 0.714 nan 8.290 nan 0.000 0.559 69 D N 1.544 121.893 120.400 -0.085 0.000 2.333 69 D HA 0.367 5.007 4.640 -0.000 0.000 0.208 69 D C 1.700 177.877 176.300 -0.204 0.000 0.984 69 D CA 1.050 54.972 54.000 -0.131 0.000 0.873 69 D CB -0.203 40.562 40.800 -0.058 0.000 0.935 69 D HN 0.826 nan 8.370 nan 0.000 0.521 70 A N 0.144 122.896 122.820 -0.112 0.000 2.346 70 A HA 0.331 4.651 4.320 -0.000 0.000 0.252 70 A C -0.594 176.895 177.584 -0.160 0.000 1.089 70 A CA -0.034 51.975 52.037 -0.047 0.000 0.797 70 A CB 0.178 19.205 19.000 0.045 0.000 1.047 70 A HN 0.015 nan 8.150 nan 0.000 0.494 71 Y N -0.192 120.151 120.300 0.071 0.000 2.487 71 Y HA 0.424 4.974 4.550 -0.000 0.000 0.337 71 Y C 0.446 176.357 175.900 0.018 0.000 1.076 71 Y CA -0.386 57.741 58.100 0.045 0.000 1.115 71 Y CB 1.903 40.382 38.460 0.032 0.000 1.235 71 Y HN 0.499 nan 8.280 nan 0.000 0.468 72 K N 2.424 122.928 120.400 0.173 0.000 2.316 72 K HA 0.524 4.844 4.320 -0.000 0.000 0.267 72 K C -1.427 175.199 176.600 0.042 0.000 1.025 72 K CA -0.540 55.793 56.287 0.077 0.000 0.896 72 K CB 1.460 33.988 32.500 0.046 0.000 1.124 72 K HN 0.310 nan 8.250 nan 0.000 0.451 73 V N 2.991 122.894 119.914 -0.018 0.000 2.459 73 V HA 0.154 4.274 4.120 -0.000 0.000 0.295 73 V C -0.482 175.541 176.094 -0.119 0.000 1.029 73 V CA -0.936 61.311 62.300 -0.089 0.000 0.874 73 V CB 1.736 33.467 31.823 -0.153 0.000 0.985 73 V HN 0.639 nan 8.190 nan 0.000 0.438 74 D N 4.722 125.055 120.400 -0.112 0.000 2.249 74 D HA 0.623 5.263 4.640 -0.000 0.000 0.246 74 D C -0.062 176.149 176.300 -0.148 0.000 1.114 74 D CA 0.143 54.072 54.000 -0.118 0.000 0.854 74 D CB 1.402 42.153 40.800 -0.082 0.000 1.132 74 D HN 0.601 nan 8.370 nan 0.000 0.461 75 I N -2.077 118.383 120.570 -0.183 0.000 3.239 75 I HA 0.684 4.854 4.170 -0.000 0.000 0.314 75 I C -1.147 174.876 176.117 -0.157 0.000 1.126 75 I CA -1.206 59.979 61.300 -0.191 0.000 0.973 75 I CB 2.142 39.968 38.000 -0.291 0.000 1.252 75 I HN -0.050 nan 8.210 nan 0.000 0.463 76 V N 2.242 122.084 119.914 -0.120 0.000 2.340 76 V HA 0.250 4.370 4.120 -0.000 0.000 0.277 76 V C -0.836 175.224 176.094 -0.056 0.000 1.017 76 V CA -0.208 62.044 62.300 -0.080 0.000 0.820 76 V CB 0.805 32.598 31.823 -0.051 0.000 1.028 76 V HN 0.726 nan 8.190 nan 0.000 0.436 77 D N 3.944 124.313 120.400 -0.052 0.000 2.359 77 D HA 0.442 5.082 4.640 -0.000 0.000 0.250 77 D C 1.167 177.485 176.300 0.030 0.000 1.264 77 D CA 1.809 55.826 54.000 0.028 0.000 0.911 77 D CB 0.951 41.811 40.800 0.101 0.000 1.056 77 D HN 0.748 nan 8.370 nan 0.000 0.499 78 G N 3.950 112.767 108.800 0.028 0.000 3.181 78 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.322 78 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.322 78 G C 0.903 175.806 174.900 0.005 0.000 1.246 78 G CA 0.490 45.601 45.100 0.018 0.000 0.989 78 G HN 0.940 nan 8.290 nan 0.000 0.607 79 G N -0.063 108.738 108.800 0.003 0.000 3.342 79 G HA2 0.497 4.457 3.960 -0.000 0.000 0.252 79 G HA3 0.497 4.457 3.960 -0.000 0.000 0.252 79 G C 0.306 175.201 174.900 -0.009 0.000 1.011 79 G CA 1.161 46.259 45.100 -0.004 0.000 0.869 79 G HN 0.742 nan 8.290 nan 0.000 0.514 80 K N 1.887 122.283 120.400 -0.007 0.000 2.211 80 K HA 0.415 4.735 4.320 -0.000 0.000 0.275 80 K C -0.153 176.427 176.600 -0.033 0.000 1.024 80 K CA -0.391 55.889 56.287 -0.012 0.000 0.887 80 K CB 0.631 33.132 32.500 0.002 0.000 1.084 80 K HN 0.096 nan 8.250 nan 0.000 0.463 81 E N 3.688 123.865 120.200 -0.039 0.000 2.289 81 E HA 0.191 4.541 4.350 -0.000 0.000 0.278 81 E C -0.704 175.852 176.600 -0.074 0.000 1.032 81 E CA -0.191 56.172 56.400 -0.060 0.000 0.854 81 E CB 1.097 30.768 29.700 -0.048 0.000 1.046 81 E HN 0.416 nan 8.360 nan 0.000 0.409 82 K N 1.398 121.725 120.400 -0.122 0.000 2.482 82 K HA 0.426 4.746 4.320 -0.000 0.000 0.257 82 K C -0.986 175.518 176.600 -0.160 0.000 0.969 82 K CA -0.798 55.404 56.287 -0.142 0.000 0.842 82 K CB 2.303 34.674 32.500 -0.215 0.000 1.359 82 K HN 0.273 nan 8.250 nan 0.000 0.441 83 T N 1.924 116.407 114.554 -0.117 0.000 2.779 83 T HA 0.481 4.831 4.350 -0.000 0.000 0.280 83 T C -0.232 174.412 174.700 -0.093 0.000 0.987 83 T CA -0.533 61.510 62.100 -0.095 0.000 0.966 83 T CB 0.377 69.218 68.868 -0.044 0.000 0.933 83 T HN 0.306 nan 8.240 nan 0.000 0.442 84 I N 4.099 124.604 120.570 -0.108 0.000 2.378 84 I HA 0.376 4.546 4.170 -0.000 0.000 0.291 84 I C -0.360 175.773 176.117 0.027 0.000 0.992 84 I CA -1.033 60.232 61.300 -0.058 0.000 1.154 84 I CB 1.496 39.395 38.000 -0.169 0.000 1.315 84 I HN 0.354 nan 8.210 nan 0.000 0.448 85 I N 7.384 128.007 120.570 0.090 0.000 2.301 85 I HA 0.341 4.511 4.170 -0.000 0.000 0.292 85 I C -0.108 176.117 176.117 0.179 0.000 1.046 85 I CA -0.212 61.156 61.300 0.113 0.000 1.282 85 I CB 1.002 39.059 38.000 0.096 0.000 1.409 85 I HN 0.224 nan 8.210 nan 0.000 0.484 86 V N 6.689 126.727 119.914 0.206 0.000 2.851 86 V HA 0.537 4.657 4.120 -0.000 0.000 0.307 86 V C -0.037 176.251 176.094 0.324 0.000 1.129 86 V CA -0.398 62.079 62.300 0.296 0.000 0.932 86 V CB 2.593 34.620 31.823 0.339 0.000 1.024 86 V HN 0.897 nan 8.190 nan 0.000 0.426 87 T N 3.619 118.386 114.554 0.354 0.000 2.909 87 T HA 0.597 4.947 4.350 -0.000 0.000 0.289 87 T C 1.416 176.316 174.700 0.335 0.000 1.005 87 T CA 0.162 62.458 62.100 0.326 0.000 1.084 87 T CB 1.615 70.625 68.868 0.236 0.000 0.975 87 T HN 1.526 nan 8.240 nan 0.000 0.509 88 A N 2.219 125.280 122.820 0.401 0.000 1.997 88 A HA -0.038 4.282 4.320 -0.000 0.000 0.221 88 A C 2.618 180.315 177.584 0.189 0.000 1.172 88 A CA 2.159 54.431 52.037 0.392 0.000 0.645 88 A CB -1.566 17.731 19.000 0.495 0.000 0.813 88 A HN 1.375 nan 8.150 nan 0.000 0.454 89 A N -1.467 121.371 122.820 0.031 0.000 2.032 89 A HA -0.205 4.115 4.320 -0.000 0.000 0.221 89 A C 1.680 179.082 177.584 -0.303 0.000 1.165 89 A CA 1.631 53.551 52.037 -0.195 0.000 0.645 89 A CB -0.713 18.058 19.000 -0.383 0.000 0.807 89 A HN 0.730 nan 8.150 nan 0.000 0.453 90 H N -1.811 117.360 119.070 0.169 0.000 2.592 90 H HA 0.454 5.010 4.556 -0.000 0.000 0.279 90 H C -0.255 175.191 175.328 0.198 0.000 1.089 90 H CA -0.108 56.060 56.048 0.199 0.000 1.150 90 H CB 0.002 29.919 29.762 0.257 0.000 1.575 90 H HN 0.326 nan 8.280 nan 0.000 0.547 91 L N 1.013 122.337 121.223 0.168 0.000 2.319 91 L HA 0.584 4.924 4.340 -0.000 0.000 0.267 91 L C 0.010 176.917 176.870 0.061 0.000 1.011 91 L CA -0.981 53.862 54.840 0.004 0.000 0.818 91 L CB 1.936 43.808 42.059 -0.312 0.000 1.316 91 L HN -0.102 nan 8.230 nan 0.000 0.432 92 R N 1.272 121.767 120.500 -0.008 0.000 2.584 92 R HA 0.411 4.751 4.340 -0.000 0.000 0.276 92 R C -1.100 175.196 176.300 -0.006 0.000 1.046 92 R CA -0.957 55.207 56.100 0.107 0.000 0.906 92 R CB 2.371 32.765 30.300 0.156 0.000 1.215 92 R HN 0.611 nan 8.270 nan 0.000 0.449 93 R N 1.375 121.960 120.500 0.143 0.000 2.679 93 R HA -0.008 4.332 4.340 -0.000 0.000 0.268 93 R C 0.375 176.578 176.300 -0.161 0.000 1.044 93 R CA 0.276 56.399 56.100 0.039 0.000 1.105 93 R CB 0.680 31.056 30.300 0.127 0.000 0.989 93 R HN 0.501 nan 8.270 nan 0.000 0.447 94 Q N 2.161 121.780 119.800 -0.301 0.000 2.230 94 Q HA 0.110 4.450 4.340 -0.000 0.000 0.248 94 Q C -0.726 175.221 176.000 -0.089 0.000 0.915 94 Q CA -0.323 55.246 55.803 -0.389 0.000 0.900 94 Q CB 1.014 29.468 28.738 -0.473 0.000 1.229 94 Q HN 0.559 nan 8.270 nan 0.000 0.439 95 E N 0.000 120.214 120.200 0.024 0.000 2.725 95 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 95 E CA 0.000 56.424 56.400 0.040 0.000 0.976 95 E CB 0.000 29.709 29.700 0.014 0.000 0.812 95 E HN 0.000 nan 8.360 nan 0.000 0.440