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 1ya5_1_T DATA FIRST_RESID 1 DATA SEQUENCE MATSELSSEV SEENSERREA FWAEWKDLTL STRPEEGSSL HEEDTQRHET DATA SEQUENCE YHQQGQSQVL VQRSPWLMMR MGILGRGLQE YQLPYQRVL 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.299 176.300 -0.002 0.000 1.140 1 M CA 0.000 55.299 55.300 -0.001 0.000 0.988 1 M CB 0.000 32.600 32.600 -0.000 0.000 1.302 2 A N 2.128 124.947 122.820 -0.002 0.000 2.880 2 A HA 0.606 4.925 4.320 -0.002 0.000 0.328 2 A C -0.187 177.395 177.584 -0.003 0.000 1.440 2 A CA -0.351 51.684 52.037 -0.002 0.000 1.068 2 A CB -1.121 17.878 19.000 -0.002 0.000 1.163 2 A HN 0.582 nan 8.150 nan 0.000 0.510 3 T N 1.019 115.571 114.554 -0.003 0.000 2.897 3 T HA 0.147 4.497 4.350 -0.002 0.000 0.304 3 T C 0.501 175.198 174.700 -0.005 0.000 1.051 3 T CA 0.441 62.538 62.100 -0.004 0.000 1.132 3 T CB -0.018 68.847 68.868 -0.004 0.000 1.066 3 T HN 0.524 nan 8.240 nan 0.000 0.518 4 S N 1.902 117.599 115.700 -0.005 0.000 2.472 4 S HA 0.458 4.927 4.470 -0.002 0.000 0.303 4 S C -0.394 174.201 174.600 -0.009 0.000 1.099 4 S CA -0.957 57.238 58.200 -0.007 0.000 1.077 4 S CB 1.573 64.769 63.200 -0.007 0.000 1.031 4 S HN 0.661 nan 8.310 nan 0.000 0.487 5 E N 2.202 122.394 120.200 -0.013 0.000 2.145 5 E HA 0.464 4.813 4.350 -0.002 0.000 0.262 5 E C -1.505 175.079 176.600 -0.027 0.000 0.883 5 E CA -0.658 55.732 56.400 -0.016 0.000 0.748 5 E CB 1.114 30.806 29.700 -0.013 0.000 1.140 5 E HN 0.350 nan 8.360 nan 0.000 0.417 6 L N 1.996 123.198 121.223 -0.035 0.000 2.307 6 L HA 0.421 4.760 4.340 -0.002 0.000 0.284 6 L C 0.349 177.162 176.870 -0.096 0.000 1.023 6 L CA -0.228 54.578 54.840 -0.056 0.000 0.810 6 L CB 1.819 43.850 42.059 -0.045 0.000 1.231 6 L HN 0.266 nan 8.230 nan 0.000 0.423 7 S N 0.631 116.251 115.700 -0.134 0.000 2.664 7 S HA 0.810 5.279 4.470 -0.002 0.000 0.304 7 S C -0.713 173.665 174.600 -0.370 0.000 1.099 7 S CA -0.539 57.520 58.200 -0.235 0.000 1.003 7 S CB 1.581 64.677 63.200 -0.174 0.000 1.092 7 S HN 0.594 nan 8.310 nan 0.000 0.525 8 S N 1.679 116.949 115.700 -0.717 0.000 2.526 8 S HA 0.611 5.080 4.470 -0.002 0.000 0.293 8 S C -1.322 172.719 174.600 -0.931 0.000 1.092 8 S CA -0.882 56.796 58.200 -0.870 0.000 0.980 8 S CB 1.582 64.080 63.200 -1.170 0.000 1.048 8 S HN 0.607 nan 8.310 nan 0.000 0.483 9 E N 0.769 120.712 120.200 -0.427 0.000 2.277 9 E HA 0.780 5.129 4.350 -0.002 0.000 0.266 9 E C -1.151 175.517 176.600 0.112 0.000 0.901 9 E CA -0.744 55.588 56.400 -0.113 0.000 0.782 9 E CB 1.625 31.313 29.700 -0.020 0.000 1.228 9 E HN 0.272 nan 8.360 nan 0.000 0.424 10 V N 0.779 120.890 119.914 0.329 0.000 2.876 10 V HA 0.759 4.878 4.120 -0.002 0.000 0.312 10 V C -1.032 175.274 176.094 0.354 0.000 1.085 10 V CA -0.633 61.884 62.300 0.363 0.000 0.945 10 V CB 2.243 34.379 31.823 0.522 0.000 1.017 10 V HN 0.611 nan 8.190 nan 0.000 0.428 11 S N 3.282 119.162 115.700 0.301 0.000 2.614 11 S HA 0.640 5.109 4.470 -0.002 0.000 0.275 11 S C -1.412 173.350 174.600 0.269 0.000 1.161 11 S CA -0.581 57.793 58.200 0.290 0.000 0.969 11 S CB 1.433 64.712 63.200 0.131 0.000 1.059 11 S HN 0.782 nan 8.310 nan 0.000 0.482 12 E N 2.347 122.755 120.200 0.346 0.000 2.275 12 E HA 0.371 4.720 4.350 -0.002 0.000 0.270 12 E C -1.512 175.226 176.600 0.229 0.000 0.882 12 E CA -0.766 55.795 56.400 0.269 0.000 0.758 12 E CB 2.037 31.917 29.700 0.299 0.000 1.195 12 E HN 0.679 nan 8.360 nan 0.000 0.419 13 E N 2.309 122.592 120.200 0.138 0.000 2.182 13 E HA 0.231 4.580 4.350 -0.002 0.000 0.258 13 E C -0.928 175.723 176.600 0.085 0.000 0.879 13 E CA -0.850 55.617 56.400 0.111 0.000 0.754 13 E CB 0.922 30.659 29.700 0.062 0.000 1.162 13 E HN 0.163 nan 8.360 nan 0.000 0.419 14 N N 2.748 121.503 118.700 0.092 0.000 2.437 14 N HA 0.061 4.800 4.740 -0.002 0.000 0.243 14 N C 0.008 175.549 175.510 0.052 0.000 1.041 14 N CA 0.031 53.119 53.050 0.063 0.000 0.940 14 N CB 1.172 39.696 38.487 0.062 0.000 1.133 14 N HN 0.614 nan 8.380 nan 0.000 0.506 15 S N 2.468 118.191 115.700 0.038 0.000 2.425 15 S HA -0.090 4.380 4.470 -0.002 0.000 0.225 15 S C 1.483 176.099 174.600 0.026 0.000 1.024 15 S CA 0.290 58.509 58.200 0.031 0.000 0.951 15 S CB -0.013 63.201 63.200 0.023 0.000 0.796 15 S HN 0.736 nan 8.310 nan 0.000 0.498 16 E N 2.215 122.429 120.200 0.024 0.000 2.023 16 E HA -0.167 4.183 4.350 -0.002 0.000 0.196 16 E C 1.554 178.167 176.600 0.021 0.000 1.003 16 E CA 1.033 57.445 56.400 0.019 0.000 0.809 16 E CB -0.008 29.701 29.700 0.015 0.000 0.755 16 E HN 0.425 nan 8.360 nan 0.000 0.449 17 R N 0.170 120.686 120.500 0.026 0.000 2.388 17 R HA 0.182 4.522 4.340 -0.002 0.000 0.247 17 R C -0.178 176.144 176.300 0.038 0.000 0.931 17 R CA -0.117 56.000 56.100 0.027 0.000 1.082 17 R CB 0.328 30.642 30.300 0.024 0.000 1.135 17 R HN 0.142 nan 8.270 nan 0.000 0.525 18 R N 1.340 121.865 120.500 0.042 0.000 3.205 18 R HA -0.174 4.165 4.340 -0.002 0.000 0.249 18 R C -1.006 175.336 176.300 0.070 0.000 0.937 18 R CA 0.891 57.022 56.100 0.052 0.000 0.641 18 R CB -2.147 28.178 30.300 0.043 0.000 1.114 18 R HN 0.497 nan 8.270 nan 0.000 0.451 19 E N -0.560 119.692 120.200 0.087 0.000 2.317 19 E HA 0.817 5.166 4.350 -0.002 0.000 0.270 19 E C -0.835 175.870 176.600 0.174 0.000 0.885 19 E CA -0.523 55.949 56.400 0.120 0.000 0.760 19 E CB 2.343 32.102 29.700 0.098 0.000 1.227 19 E HN 0.431 nan 8.360 nan 0.000 0.434 20 A N 1.958 124.933 122.820 0.258 0.000 2.556 20 A HA 0.860 5.179 4.320 -0.002 0.000 0.294 20 A C -1.881 176.024 177.584 0.535 0.000 1.091 20 A CA -0.589 51.684 52.037 0.393 0.000 0.704 20 A CB 1.202 20.461 19.000 0.432 0.000 1.300 20 A HN 0.529 nan 8.150 nan 0.000 0.406 21 F N 0.637 120.889 119.950 0.502 0.000 2.639 21 F HA 0.626 5.152 4.527 -0.002 0.000 0.320 21 F C -1.818 174.321 175.800 0.565 0.000 1.128 21 F CA -0.476 57.709 58.000 0.309 0.000 1.037 21 F CB 0.942 40.029 39.000 0.145 0.000 1.288 21 F HN 0.941 nan 8.300 nan 0.000 0.463 22 W N 4.396 125.229 121.300 -0.778 0.000 3.042 22 W HA 0.957 5.618 4.660 0.001 0.000 0.342 22 W C -1.894 174.249 176.519 -0.626 0.000 1.240 22 W CA -1.280 55.767 57.345 -0.496 0.000 1.166 22 W CB 1.431 30.796 29.460 -0.159 0.000 1.469 22 W HN 0.892 nan 8.180 nan 0.000 0.579 23 A N 1.315 124.154 122.820 0.032 0.000 2.532 23 A HA 0.581 4.900 4.320 -0.002 0.000 0.296 23 A C -1.800 175.999 177.584 0.359 0.000 1.058 23 A CA -0.616 51.500 52.037 0.131 0.000 0.729 23 A CB 1.901 21.070 19.000 0.283 0.000 1.285 23 A HN 0.701 nan 8.150 nan 0.000 0.396 24 E N 1.451 121.848 120.200 0.328 0.000 2.234 24 E HA 0.596 4.945 4.350 -0.002 0.000 0.266 24 E C -1.693 175.145 176.600 0.395 0.000 0.877 24 E CA -0.491 56.064 56.400 0.259 0.000 0.758 24 E CB 1.631 31.408 29.700 0.129 0.000 1.170 24 E HN 0.714 nan 8.360 nan 0.000 0.415 25 W N 2.404 123.727 121.300 0.038 0.000 3.127 25 W HA 0.487 5.146 4.660 -0.002 0.000 0.330 25 W C -1.170 175.355 176.519 0.011 0.000 1.187 25 W CA -1.071 56.285 57.345 0.019 0.000 1.198 25 W CB 0.455 29.924 29.460 0.015 0.000 1.408 25 W HN 0.181 nan 8.180 nan 0.000 0.529 26 K N 2.903 123.404 120.400 0.168 0.000 2.361 26 K HA -0.082 4.237 4.320 -0.002 0.000 0.283 26 K C 0.342 177.015 176.600 0.120 0.000 1.078 26 K CA 0.380 56.708 56.287 0.069 0.000 1.041 26 K CB 0.631 33.175 32.500 0.073 0.000 0.932 26 K HN 0.522 nan 8.250 nan 0.000 0.462 27 D N 2.428 122.820 120.400 -0.014 0.000 2.468 27 D HA -0.011 4.628 4.640 -0.002 0.000 0.243 27 D C -0.309 176.022 176.300 0.050 0.000 0.994 27 D CA 0.573 54.603 54.000 0.050 0.000 0.932 27 D CB 0.408 41.128 40.800 -0.134 0.000 1.078 27 D HN 0.205 nan 8.370 nan 0.000 0.473 28 L N 0.459 121.685 121.223 0.004 0.000 2.365 28 L HA 0.499 4.838 4.340 -0.002 0.000 0.273 28 L C -0.855 176.016 176.870 0.001 0.000 1.000 28 L CA -0.416 54.429 54.840 0.009 0.000 0.819 28 L CB 1.799 43.860 42.059 0.004 0.000 1.284 28 L HN -0.079 nan 8.230 nan 0.000 0.418 29 T N 4.718 119.275 114.554 0.005 0.000 2.848 29 T HA 0.652 5.001 4.350 -0.002 0.000 0.285 29 T C -1.513 173.187 174.700 0.001 0.000 0.995 29 T CA -0.334 61.766 62.100 0.000 0.000 0.970 29 T CB 0.738 69.607 68.868 0.001 0.000 0.976 29 T HN 0.498 nan 8.240 nan 0.000 0.441 30 L N 5.008 126.230 121.223 -0.001 0.000 2.349 30 L HA 0.774 5.113 4.340 -0.002 0.000 0.278 30 L C -0.405 176.464 176.870 -0.002 0.000 0.996 30 L CA -0.021 54.819 54.840 -0.000 0.000 0.825 30 L CB 1.860 43.919 42.059 0.000 0.000 1.243 30 L HN 0.782 nan 8.230 nan 0.000 0.412 31 S N 1.257 116.956 115.700 -0.002 0.000 2.634 31 S HA 0.741 5.210 4.470 -0.002 0.000 0.296 31 S C -0.529 174.070 174.600 -0.002 0.000 1.104 31 S CA -0.833 57.365 58.200 -0.003 0.000 0.920 31 S CB 1.725 64.922 63.200 -0.004 0.000 1.111 31 S HN 0.504 nan 8.310 nan 0.000 0.493 32 T N 2.686 117.238 114.554 -0.002 0.000 2.795 32 T HA 0.504 4.853 4.350 -0.002 0.000 0.282 32 T C -0.395 174.304 174.700 -0.002 0.000 0.980 32 T CA -0.790 61.309 62.100 -0.001 0.000 1.012 32 T CB 0.388 69.256 68.868 -0.001 0.000 0.936 32 T HN 0.388 nan 8.240 nan 0.000 0.457 33 R N 3.663 124.161 120.500 -0.002 0.000 2.407 33 R HA 0.413 4.752 4.340 -0.002 0.000 0.303 33 R C -2.582 173.717 176.300 -0.002 0.000 0.981 33 R CA -2.697 53.402 56.100 -0.003 0.000 0.905 33 R CB 0.482 30.779 30.300 -0.005 0.000 1.099 33 R HN 0.417 nan 8.270 nan 0.000 0.459 34 P HA -0.051 nan 4.420 nan 0.000 0.270 34 P C 0.163 177.465 177.300 0.003 0.000 1.221 34 P CA 0.087 63.189 63.100 0.002 0.000 0.788 34 P CB 0.750 32.452 31.700 0.003 0.000 0.904 35 E N 0.886 121.090 120.200 0.008 0.000 2.106 35 E HA -0.188 4.161 4.350 -0.002 0.000 0.192 35 E C 1.463 178.070 176.600 0.012 0.000 0.984 35 E CA 1.143 57.549 56.400 0.009 0.000 0.806 35 E CB -0.279 29.432 29.700 0.019 0.000 0.750 35 E HN 0.492 nan 8.360 nan 0.000 0.458 36 E N 0.892 121.106 120.200 0.023 0.000 2.273 36 E HA -0.152 4.197 4.350 -0.002 0.000 0.198 36 E C 2.044 178.648 176.600 0.008 0.000 1.002 36 E CA 1.050 57.467 56.400 0.028 0.000 0.828 36 E CB -0.770 28.946 29.700 0.027 0.000 0.747 36 E HN 0.409 nan 8.360 nan 0.000 0.491 37 G N 0.388 109.188 108.800 0.000 0.000 2.442 37 G HA2 -0.227 3.732 3.960 -0.002 0.000 0.219 37 G HA3 -0.227 3.732 3.960 -0.002 0.000 0.219 37 G C 0.539 175.429 174.900 -0.017 0.000 1.141 37 G CA 1.131 46.227 45.100 -0.007 0.000 0.763 37 G HN 0.386 nan 8.290 nan 0.000 0.554 38 S N -0.595 115.091 115.700 -0.023 0.000 2.776 38 S HA 0.659 5.129 4.470 -0.002 0.000 0.284 38 S C -0.601 173.959 174.600 -0.067 0.000 1.160 38 S CA 0.050 58.226 58.200 -0.040 0.000 1.051 38 S CB 1.863 65.043 63.200 -0.033 0.000 1.037 38 S HN 0.739 nan 8.310 nan 0.000 0.485 39 S N 2.637 118.280 115.700 -0.094 0.000 2.651 39 S HA 0.906 5.375 4.470 -0.002 0.000 0.279 39 S C -1.178 173.295 174.600 -0.212 0.000 1.148 39 S CA -0.959 57.140 58.200 -0.169 0.000 0.837 39 S CB 1.548 64.683 63.200 -0.108 0.000 1.138 39 S HN 1.644 nan 8.310 nan 0.000 0.478 40 L N 0.686 121.717 121.223 -0.321 0.000 2.482 40 L HA 0.718 5.057 4.340 -0.002 0.000 0.263 40 L C -1.234 175.473 176.870 -0.271 0.000 0.957 40 L CA -0.260 54.421 54.840 -0.265 0.000 0.836 40 L CB 2.060 44.032 42.059 -0.146 0.000 1.324 40 L HN 1.056 nan 8.230 nan 0.000 0.406 41 H N 1.508 120.557 119.070 -0.035 0.000 2.806 41 H HA 0.659 5.214 4.556 -0.002 0.000 0.367 41 H C -1.730 173.635 175.328 0.062 0.000 1.136 41 H CA -0.905 55.161 56.048 0.029 0.000 1.178 41 H CB 2.184 32.039 29.762 0.155 0.000 1.718 41 H HN 0.706 nan 8.280 nan 0.000 0.540 42 E N 2.592 122.964 120.200 0.286 0.000 2.241 42 E HA 0.194 4.543 4.350 -0.002 0.000 0.263 42 E C -1.238 175.464 176.600 0.170 0.000 0.882 42 E CA -0.858 55.670 56.400 0.214 0.000 0.769 42 E CB 2.619 32.438 29.700 0.198 0.000 1.185 42 E HN 0.548 nan 8.360 nan 0.000 0.415 43 E N 1.784 122.058 120.200 0.122 0.000 2.113 43 E HA 0.151 4.500 4.350 -0.002 0.000 0.273 43 E C -1.089 175.552 176.600 0.069 0.000 0.924 43 E CA -0.442 56.008 56.400 0.082 0.000 0.764 43 E CB 0.977 30.706 29.700 0.048 0.000 1.104 43 E HN 0.250 nan 8.360 nan 0.000 0.406 44 D N 2.785 123.224 120.400 0.064 0.000 2.468 44 D HA 0.037 4.676 4.640 -0.002 0.000 0.218 44 D C 0.280 176.597 176.300 0.028 0.000 1.155 44 D CA -0.033 53.987 54.000 0.035 0.000 0.924 44 D CB 0.671 41.483 40.800 0.020 0.000 1.029 44 D HN 0.434 nan 8.370 nan 0.000 0.515 45 T N 0.343 114.916 114.554 0.032 0.000 3.118 45 T HA -0.128 4.221 4.350 -0.002 0.000 0.260 45 T C 1.514 176.202 174.700 -0.019 0.000 1.139 45 T CA 0.488 62.624 62.100 0.060 0.000 1.085 45 T CB 0.258 69.163 68.868 0.062 0.000 0.934 45 T HN 0.423 nan 8.240 nan 0.000 0.518 46 Q N 1.117 120.868 119.800 -0.082 0.000 2.123 46 Q HA 0.083 4.422 4.340 -0.002 0.000 0.196 46 Q C 2.223 178.014 176.000 -0.348 0.000 0.958 46 Q CA 0.626 56.334 55.803 -0.158 0.000 0.841 46 Q CB 0.074 28.759 28.738 -0.088 0.000 0.915 46 Q HN 0.406 nan 8.270 nan 0.000 0.455 47 R N -0.958 119.374 120.500 -0.279 0.000 2.334 47 R HA 0.085 4.424 4.340 -0.002 0.000 0.212 47 R C -0.475 175.665 176.300 -0.268 0.000 0.897 47 R CA 0.259 56.191 56.100 -0.280 0.000 1.056 47 R CB 0.505 30.740 30.300 -0.108 0.000 1.046 47 R HN 0.342 nan 8.270 nan 0.000 0.513 48 H N 0.090 119.169 119.070 0.014 0.000 2.819 48 H HA -0.138 4.417 4.556 -0.002 0.000 0.323 48 H C -0.994 174.347 175.328 0.022 0.000 1.243 48 H CA 0.722 56.779 56.048 0.015 0.000 1.163 48 H CB -2.180 27.588 29.762 0.011 0.000 1.493 48 H HN 0.426 nan 8.280 nan 0.000 0.434 49 E N 0.583 120.844 120.200 0.101 0.000 2.234 49 E HA 0.536 4.886 4.350 -0.002 0.000 0.266 49 E C 0.249 176.909 176.600 0.099 0.000 0.877 49 E CA -0.579 55.873 56.400 0.087 0.000 0.758 49 E CB 2.223 31.955 29.700 0.053 0.000 1.170 49 E HN 0.390 nan 8.360 nan 0.000 0.415 50 T N -0.372 114.252 114.554 0.117 0.000 2.893 50 T HA 0.539 4.889 4.350 -0.002 0.000 0.291 50 T C -1.263 173.576 174.700 0.231 0.000 1.028 50 T CA -0.740 61.444 62.100 0.140 0.000 0.995 50 T CB 1.165 70.089 68.868 0.093 0.000 1.051 50 T HN 0.414 nan 8.240 nan 0.000 0.470 51 Y N 1.859 122.211 120.300 0.087 0.000 2.477 51 Y HA 0.626 5.175 4.550 -0.002 0.000 0.347 51 Y C -1.028 174.972 175.900 0.166 0.000 0.981 51 Y CA -1.354 56.804 58.100 0.096 0.000 1.033 51 Y CB 1.758 40.254 38.460 0.060 0.000 1.245 51 Y HN 1.033 nan 8.280 nan 0.000 0.455 52 H N 5.536 124.238 119.070 -0.613 0.000 2.806 52 H HA 0.453 5.008 4.556 -0.002 0.000 0.367 52 H C -1.774 173.125 175.328 -0.716 0.000 1.136 52 H CA -0.504 55.238 56.048 -0.511 0.000 1.178 52 H CB 2.345 32.008 29.762 -0.165 0.000 1.718 52 H HN 0.889 nan 8.280 nan 0.000 0.540 53 Q N 3.383 122.425 119.800 -1.264 0.000 2.379 53 Q HA 0.457 4.796 4.340 -0.002 0.000 0.278 53 Q C -1.761 173.815 176.000 -0.707 0.000 1.068 53 Q CA -1.113 54.232 55.803 -0.764 0.000 0.816 53 Q CB 3.120 31.594 28.738 -0.440 0.000 1.387 53 Q HN 0.682 nan 8.270 nan 0.000 0.413 54 Q N 0.158 119.794 119.800 -0.273 0.000 2.379 54 Q HA 0.853 5.192 4.340 -0.002 0.000 0.278 54 Q C -1.161 174.809 176.000 -0.049 0.000 1.068 54 Q CA -1.238 54.499 55.803 -0.110 0.000 0.816 54 Q CB 2.458 31.227 28.738 0.052 0.000 1.387 54 Q HN 0.852 nan 8.270 nan 0.000 0.413 55 G N 1.387 110.165 108.800 -0.037 0.000 2.753 55 G HA2 0.328 4.287 3.960 -0.002 0.000 0.297 55 G HA3 0.328 4.287 3.960 -0.002 0.000 0.297 55 G C -1.138 173.755 174.900 -0.011 0.000 1.430 55 G CA -0.698 44.391 45.100 -0.019 0.000 1.040 55 G HN 0.513 nan 8.290 nan 0.000 0.530 56 Q N 0.143 119.941 119.800 -0.004 0.000 2.432 56 Q HA 0.417 4.756 4.340 -0.002 0.000 0.264 56 Q C 0.382 176.380 176.000 -0.004 0.000 1.035 56 Q CA 0.229 56.030 55.803 -0.002 0.000 0.908 56 Q CB 1.107 29.845 28.738 0.001 0.000 1.280 56 Q HN 0.677 nan 8.270 nan 0.000 0.455 57 S N 1.065 116.763 115.700 -0.003 0.000 2.548 57 S HA 0.410 4.879 4.470 -0.002 0.000 0.286 57 S C -1.072 173.527 174.600 -0.001 0.000 1.098 57 S CA -1.020 57.179 58.200 -0.002 0.000 0.930 57 S CB 1.787 64.985 63.200 -0.004 0.000 1.070 57 S HN 0.544 nan 8.310 nan 0.000 0.480 58 Q N 1.698 121.498 119.800 0.001 0.000 2.325 58 Q HA 0.579 4.918 4.340 -0.002 0.000 0.262 58 Q C -0.494 175.507 176.000 0.003 0.000 0.968 58 Q CA -0.811 54.993 55.803 0.002 0.000 0.877 58 Q CB 1.981 30.721 28.738 0.003 0.000 1.253 58 Q HN 0.711 nan 8.270 nan 0.000 0.448 59 V N 3.586 123.501 119.914 0.002 0.000 2.612 59 V HA 0.645 4.764 4.120 -0.002 0.000 0.301 59 V C -1.207 174.890 176.094 0.005 0.000 1.046 59 V CA -0.757 61.545 62.300 0.004 0.000 0.946 59 V CB 1.379 33.203 31.823 0.000 0.000 1.003 59 V HN 0.759 nan 8.190 nan 0.000 0.459 60 L N 6.072 127.301 121.223 0.010 0.000 2.325 60 L HA 0.763 5.102 4.340 -0.002 0.000 0.281 60 L C -1.098 175.781 176.870 0.016 0.000 1.004 60 L CA -0.328 54.520 54.840 0.013 0.000 0.823 60 L CB 1.830 43.900 42.059 0.018 0.000 1.236 60 L HN 0.658 nan 8.230 nan 0.000 0.415 61 V N 4.730 124.650 119.914 0.010 0.000 2.444 61 V HA 0.491 4.610 4.120 -0.002 0.000 0.294 61 V C -0.572 175.530 176.094 0.014 0.000 1.022 61 V CA -0.518 61.788 62.300 0.009 0.000 0.850 61 V CB 1.559 33.378 31.823 -0.007 0.000 0.992 61 V HN 0.825 nan 8.190 nan 0.000 0.426 62 Q N 5.475 125.287 119.800 0.020 0.000 2.356 62 Q HA 0.768 5.107 4.340 -0.002 0.000 0.270 62 Q C -0.709 175.294 176.000 0.005 0.000 1.058 62 Q CA -0.843 54.974 55.803 0.024 0.000 0.802 62 Q CB 2.328 31.086 28.738 0.033 0.000 1.303 62 Q HN 0.884 nan 8.270 nan 0.000 0.444 63 R N 0.631 121.135 120.500 0.006 0.000 2.905 63 R HA 0.849 5.188 4.340 -0.002 0.000 0.260 63 R C -1.252 174.980 176.300 -0.114 0.000 1.086 63 R CA -0.687 55.380 56.100 -0.055 0.000 0.978 63 R CB 1.763 32.044 30.300 -0.031 0.000 1.215 63 R HN 0.730 nan 8.270 nan 0.000 0.480 64 S N -1.175 114.323 115.700 -0.336 0.000 2.625 64 S HA 0.449 4.918 4.470 -0.002 0.000 0.271 64 S C -2.456 171.717 174.600 -0.711 0.000 1.161 64 S CA -1.120 56.666 58.200 -0.690 0.000 0.820 64 S CB 2.159 64.494 63.200 -1.442 0.000 1.137 64 S HN 0.472 nan 8.310 nan 0.000 0.470 65 P HA 0.104 nan 4.420 nan 0.000 0.218 65 P C 0.722 177.954 177.300 -0.113 0.000 1.152 65 P CA 0.847 63.693 63.100 -0.424 0.000 0.826 65 P CB -0.240 31.230 31.700 -0.383 0.000 0.790 66 W N -0.319 120.894 121.300 -0.144 0.000 3.468 66 W HA 0.482 5.141 4.660 -0.002 0.000 0.352 66 W C -0.362 176.133 176.519 -0.039 0.000 1.212 66 W CA -0.622 56.678 57.345 -0.076 0.000 1.770 66 W CB -1.217 28.213 29.460 -0.050 0.000 1.005 66 W HN -0.279 nan 8.180 nan 0.000 0.766 67 L N -0.346 120.766 121.223 -0.186 0.000 3.865 67 L HA -0.294 4.045 4.340 -0.002 0.000 0.408 67 L C 0.056 176.864 176.870 -0.104 0.000 1.209 67 L CA 0.563 55.334 54.840 -0.116 0.000 0.940 67 L CB -1.825 40.223 42.059 -0.017 0.000 1.971 67 L HN 0.484 nan 8.230 nan 0.000 0.899 68 M N 0.198 119.646 119.600 -0.253 0.000 2.167 68 M HA 0.565 5.044 4.480 -0.002 0.000 0.333 68 M C -0.038 176.185 176.300 -0.128 0.000 1.030 68 M CA 0.148 55.367 55.300 -0.135 0.000 0.963 68 M CB 1.573 34.087 32.600 -0.144 0.000 1.589 68 M HN 0.099 nan 8.290 nan 0.000 0.431 69 M N 2.427 122.035 119.600 0.014 0.000 2.598 69 M HA 0.594 5.073 4.480 -0.002 0.000 0.317 69 M C -0.637 175.738 176.300 0.126 0.000 1.201 69 M CA -0.712 54.614 55.300 0.044 0.000 0.971 69 M CB 2.075 34.702 32.600 0.045 0.000 1.657 69 M HN 0.531 nan 8.290 nan 0.000 0.470 70 R N 3.186 123.744 120.500 0.096 0.000 2.533 70 R HA 0.721 5.060 4.340 -0.002 0.000 0.288 70 R C -1.605 174.753 176.300 0.096 0.000 1.039 70 R CA -0.385 55.777 56.100 0.104 0.000 0.909 70 R CB 1.567 31.904 30.300 0.062 0.000 1.195 70 R HN 0.807 nan 8.270 nan 0.000 0.438 71 M N 1.704 121.378 119.600 0.123 0.000 2.682 71 M HA 0.902 5.381 4.480 -0.002 0.000 0.272 71 M C -1.043 175.305 176.300 0.081 0.000 1.232 71 M CA -0.531 54.822 55.300 0.089 0.000 0.849 71 M CB 2.186 34.832 32.600 0.076 0.000 1.695 71 M HN 0.694 nan 8.290 nan 0.000 0.481 72 G N 0.991 109.822 108.800 0.051 0.000 2.333 72 G HA2 0.371 4.330 3.960 -0.002 0.000 0.288 72 G HA3 0.371 4.330 3.960 -0.002 0.000 0.288 72 G C -2.113 172.801 174.900 0.023 0.000 1.286 72 G CA -0.930 44.193 45.100 0.038 0.000 0.865 72 G HN 0.692 nan 8.290 nan 0.000 0.506 73 I N 1.241 121.822 120.570 0.018 0.000 2.321 73 I HA 0.347 4.516 4.170 -0.002 0.000 0.291 73 I C 0.242 176.366 176.117 0.011 0.000 0.998 73 I CA -0.623 60.684 61.300 0.012 0.000 1.227 73 I CB 1.095 39.100 38.000 0.008 0.000 1.368 73 I HN 0.522 nan 8.210 nan 0.000 0.466 74 L N 7.088 128.317 121.223 0.010 0.000 2.584 74 L HA 0.339 4.678 4.340 -0.002 0.000 0.272 74 L C 1.039 177.914 176.870 0.009 0.000 1.195 74 L CA 1.321 56.167 54.840 0.010 0.000 0.920 74 L CB 0.016 42.080 42.059 0.008 0.000 1.173 74 L HN 0.946 nan 8.230 nan 0.000 0.489 75 G N 3.645 112.451 108.800 0.009 0.000 2.238 75 G HA2 -0.219 3.740 3.960 -0.002 0.000 0.217 75 G HA3 -0.219 3.740 3.960 -0.002 0.000 0.217 75 G C 0.854 175.758 174.900 0.008 0.000 0.996 75 G CA 0.319 45.423 45.100 0.008 0.000 0.632 75 G HN 0.641 nan 8.290 nan 0.000 0.503 76 R N 0.165 120.670 120.500 0.008 0.000 2.647 76 R HA 0.621 4.960 4.340 -0.002 0.000 0.124 76 R C 1.158 177.464 176.300 0.009 0.000 1.294 76 R CA -0.205 55.899 56.100 0.008 0.000 1.060 76 R CB -0.404 29.900 30.300 0.007 0.000 1.282 76 R HN 0.322 nan 8.270 nan 0.000 0.430 77 G N 0.719 109.525 108.800 0.009 0.000 2.477 77 G HA2 0.521 4.480 3.960 -0.002 0.000 0.304 77 G HA3 0.521 4.480 3.960 -0.002 0.000 0.304 77 G C -0.650 174.259 174.900 0.014 0.000 1.175 77 G CA -0.665 44.441 45.100 0.009 0.000 0.907 77 G HN 0.057 nan 8.290 nan 0.000 0.509 78 L N -0.094 121.137 121.223 0.013 0.000 2.334 78 L HA 0.535 4.874 4.340 -0.002 0.000 0.272 78 L C -0.036 176.835 176.870 0.002 0.000 1.020 78 L CA -0.713 54.138 54.840 0.019 0.000 0.812 78 L CB 2.078 44.151 42.059 0.024 0.000 1.264 78 L HN 0.596 nan 8.230 nan 0.000 0.439 79 Q N 1.726 121.532 119.800 0.010 0.000 2.365 79 Q HA 0.363 4.702 4.340 -0.002 0.000 0.269 79 Q C -1.307 174.635 176.000 -0.097 0.000 1.061 79 Q CA -0.598 55.157 55.803 -0.080 0.000 0.816 79 Q CB 2.587 31.255 28.738 -0.117 0.000 1.325 79 Q HN 0.587 nan 8.270 nan 0.000 0.446 80 E N 2.765 122.831 120.200 -0.223 0.000 2.171 80 E HA 0.360 4.709 4.350 -0.002 0.000 0.271 80 E C -1.679 174.758 176.600 -0.270 0.000 0.916 80 E CA -0.581 55.747 56.400 -0.120 0.000 0.774 80 E CB 0.924 30.604 29.700 -0.034 0.000 1.128 80 E HN 0.570 nan 8.360 nan 0.000 0.403 81 Y N 1.723 122.057 120.300 0.058 0.000 2.446 81 Y HA 0.265 4.814 4.550 -0.002 0.000 0.345 81 Y C -0.265 175.689 175.900 0.089 0.000 0.984 81 Y CA -0.987 57.181 58.100 0.113 0.000 1.058 81 Y CB 1.954 40.481 38.460 0.112 0.000 1.220 81 Y HN 0.431 nan 8.280 nan 0.000 0.455 82 Q N 3.030 122.979 119.800 0.248 0.000 2.340 82 Q HA 0.476 4.815 4.340 -0.002 0.000 0.259 82 Q C -1.682 174.404 176.000 0.143 0.000 0.964 82 Q CA -0.163 55.727 55.803 0.145 0.000 0.900 82 Q CB 0.540 29.327 28.738 0.083 0.000 1.228 82 Q HN 0.678 nan 8.270 nan 0.000 0.449 83 L N 5.849 127.131 121.223 0.098 0.000 2.379 83 L HA 0.587 4.926 4.340 -0.002 0.000 0.269 83 L C -1.812 175.084 176.870 0.044 0.000 1.084 83 L CA -2.198 52.688 54.840 0.077 0.000 0.802 83 L CB 0.946 43.024 42.059 0.032 0.000 1.175 83 L HN 0.627 nan 8.230 nan 0.000 0.448 84 P HA -0.038 nan 4.420 nan 0.000 0.271 84 P C -0.855 176.499 177.300 0.090 0.000 1.216 84 P CA -0.212 62.923 63.100 0.059 0.000 0.776 84 P CB 0.422 32.142 31.700 0.034 0.000 0.881 85 Y N 2.819 123.125 120.300 0.011 0.000 2.717 85 Y HA -0.036 4.513 4.550 -0.002 0.000 0.330 85 Y C 0.261 176.179 175.900 0.030 0.000 1.217 85 Y CA 0.867 58.989 58.100 0.037 0.000 1.506 85 Y CB 0.313 38.788 38.460 0.024 0.000 1.268 85 Y HN 0.304 nan 8.280 nan 0.000 0.561 86 Q N 5.957 125.422 119.800 -0.559 0.000 2.523 86 Q HA 0.338 4.677 4.340 -0.002 0.000 0.251 86 Q C -0.562 175.157 176.000 -0.468 0.000 1.033 86 Q CA -0.575 55.017 55.803 -0.353 0.000 0.746 86 Q CB 0.782 29.396 28.738 -0.205 0.000 1.189 86 Q HN 0.536 nan 8.270 nan 0.000 0.508 87 R N 0.366 120.685 120.500 -0.301 0.000 2.861 87 R HA 0.375 4.714 4.340 -0.002 0.000 0.268 87 R C -0.006 176.235 176.300 -0.098 0.000 1.027 87 R CA -0.314 55.698 56.100 -0.146 0.000 1.163 87 R CB -0.004 30.321 30.300 0.041 0.000 1.060 87 R HN 0.305 nan 8.270 nan 0.000 0.483 88 V N -0.435 119.459 119.914 -0.034 0.000 2.588 88 V HA 0.671 4.790 4.120 -0.002 0.000 0.304 88 V C -0.462 175.635 176.094 0.005 0.000 1.042 88 V CA -1.032 61.255 62.300 -0.021 0.000 0.877 88 V CB 1.115 32.925 31.823 -0.022 0.000 0.996 88 V HN 0.726 nan 8.190 nan 0.000 0.425 89 L N 0.000 121.223 121.223 0.001 0.000 2.949 89 L HA 0.000 4.339 4.340 -0.002 0.000 0.249 89 L CA 0.000 54.844 54.840 0.007 0.000 0.813 89 L CB 0.000 42.067 42.059 0.013 0.000 0.961 89 L HN 0.000 nan 8.230 nan 0.000 0.502