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 1ytg_1_A DATA FIRST_RESID 1 DATA SEQUENCE PQITLWKRPL VTIRIGGQLK EALLDTGADD TVLEEMNLPG KWKPKMIGGI DATA SEQUENCE GGFIKVRQYD QIPVEICGHK 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 0.000 177.303 177.300 0.005 0.000 1.155 1 P CA 0.000 63.109 63.100 0.015 0.000 0.800 1 P CB 0.000 31.709 31.700 0.014 0.000 0.726 2 Q N 0.685 120.493 119.800 0.014 0.000 2.331 2 Q HA 0.703 21.617 4.340 27.623 0.000 0.267 2 Q C -1.322 174.688 176.000 0.017 0.000 1.006 2 Q CA -0.672 55.140 55.803 0.014 0.000 0.818 2 Q CB 1.214 29.967 28.738 0.025 0.000 1.276 2 Q HN 0.394 nan 8.270 nan 0.000 0.450 3 I N 3.365 123.938 120.570 0.004 0.000 2.433 3 I HA 0.328 21.072 4.170 27.623 0.000 0.292 3 I C 0.088 176.198 176.117 -0.013 0.000 1.001 3 I CA -0.777 60.524 61.300 0.002 0.000 1.119 3 I CB 2.189 40.181 38.000 -0.014 0.000 1.289 3 I HN 0.705 nan 8.210 nan 0.000 0.438 4 T N 3.427 117.983 114.554 0.003 0.000 2.934 4 T HA 0.552 21.476 4.350 27.623 0.000 0.283 4 T C 0.345 174.951 174.700 -0.156 0.000 1.005 4 T CA -0.718 61.348 62.100 -0.057 0.000 1.041 4 T CB 1.582 70.523 68.868 0.122 0.000 1.042 4 T HN 0.463 nan 8.240 nan 0.000 0.505 5 L N 0.333 121.321 121.223 -0.391 0.000 2.818 5 L HA 0.313 21.227 4.340 27.623 0.000 0.243 5 L C 1.127 177.762 176.870 -0.392 0.000 1.185 5 L CA -0.574 54.060 54.840 -0.343 0.000 0.988 5 L CB -0.306 41.559 42.059 -0.324 0.000 1.292 5 L HN 0.775 nan 8.230 nan 0.000 0.519 6 W N 1.374 122.668 121.300 -0.011 0.000 2.363 6 W HA -0.121 21.114 4.660 27.625 0.000 0.296 6 W C 1.629 178.142 176.519 -0.010 0.000 1.212 6 W CA 0.804 58.143 57.345 -0.010 0.000 1.260 6 W CB -0.236 29.219 29.460 -0.007 0.000 1.131 6 W HN 0.048 nan 8.180 nan 0.000 0.530 7 K N 1.078 121.565 120.400 0.146 0.000 2.238 7 K HA 0.520 21.414 4.320 27.623 0.000 0.239 7 K C -0.125 176.489 176.600 0.022 0.000 0.987 7 K CA -1.026 55.314 56.287 0.088 0.000 0.857 7 K CB 0.335 32.893 32.500 0.098 0.000 1.154 7 K HN -0.032 nan 8.250 nan 0.000 0.439 8 R N 2.021 122.529 120.500 0.013 0.000 2.570 8 R HA 0.099 21.013 4.340 27.623 0.000 0.277 8 R C -1.871 174.423 176.300 -0.010 0.000 1.039 8 R CA -1.178 54.917 56.100 -0.008 0.000 1.065 8 R CB 0.578 30.875 30.300 -0.005 0.000 0.964 8 R HN 0.544 nan 8.270 nan 0.000 0.428 9 P HA 0.071 nan 4.420 nan 0.000 0.231 9 P C -0.932 176.358 177.300 -0.018 0.000 1.811 9 P CA -0.195 62.892 63.100 -0.022 0.000 1.051 9 P CB 0.223 31.901 31.700 -0.037 0.000 1.951 10 L N 3.028 124.245 121.223 -0.010 0.000 2.292 10 L HA 0.402 21.316 4.340 27.623 0.000 0.284 10 L C 0.376 177.242 176.870 -0.006 0.000 1.065 10 L CA -0.233 54.602 54.840 -0.008 0.000 0.806 10 L CB 1.617 43.673 42.059 -0.004 0.000 1.175 10 L HN 0.060 nan 8.230 nan 0.000 0.431 11 V N 2.039 121.948 119.914 -0.009 0.000 3.130 11 V HA 0.596 21.290 4.120 27.623 0.000 0.310 11 V C -0.552 175.539 176.094 -0.006 0.000 1.158 11 V CA -0.524 61.771 62.300 -0.008 0.000 1.029 11 V CB 3.024 34.838 31.823 -0.015 0.000 1.057 11 V HN 0.796 nan 8.190 nan 0.000 0.436 12 T N 5.143 119.696 114.554 -0.001 0.000 2.767 12 T HA 0.644 21.567 4.350 27.623 0.000 0.284 12 T C -0.305 174.396 174.700 0.001 0.000 0.973 12 T CA -0.036 62.063 62.100 -0.001 0.000 0.996 12 T CB 0.692 69.562 68.868 0.003 0.000 0.927 12 T HN 0.655 nan 8.240 nan 0.000 0.456 13 I N 0.162 120.729 120.570 -0.004 0.000 3.023 13 I HA 0.846 21.590 4.170 27.623 0.000 0.312 13 I C -0.441 175.672 176.117 -0.006 0.000 1.056 13 I CA -1.548 59.750 61.300 -0.003 0.000 1.033 13 I CB 2.105 40.100 38.000 -0.009 0.000 1.233 13 I HN 0.392 nan 8.210 nan 0.000 0.462 14 R N 3.511 124.007 120.500 -0.006 0.000 2.502 14 R HA 0.756 21.670 4.340 27.623 0.000 0.300 14 R C -1.839 174.451 176.300 -0.016 0.000 0.984 14 R CA -0.547 55.547 56.100 -0.010 0.000 0.882 14 R CB 1.797 32.094 30.300 -0.004 0.000 1.180 14 R HN 0.884 nan 8.270 nan 0.000 0.444 15 I N 2.499 123.053 120.570 -0.027 0.000 2.692 15 I HA 0.390 21.134 4.170 27.623 0.000 0.293 15 I C 0.487 176.575 176.117 -0.048 0.000 1.200 15 I CA -0.069 61.207 61.300 -0.040 0.000 1.036 15 I CB 2.135 40.105 38.000 -0.051 0.000 1.258 15 I HN 0.841 nan 8.210 nan 0.000 0.421 16 G N 4.592 113.360 108.800 -0.053 0.000 2.361 16 G HA2 -0.172 20.362 3.960 27.623 0.000 0.294 16 G HA3 -0.172 20.362 3.960 27.623 0.000 0.294 16 G C 1.069 175.949 174.900 -0.035 0.000 1.004 16 G CA 0.702 45.770 45.100 -0.052 0.000 0.870 16 G HN 2.116 nan 8.290 nan 0.000 0.510 17 G N -1.839 106.945 108.800 -0.026 0.000 2.168 17 G HA2 -0.286 20.248 3.960 27.623 0.000 0.263 17 G HA3 -0.286 20.248 3.960 27.623 0.000 0.263 17 G C 0.220 175.108 174.900 -0.019 0.000 0.977 17 G CA 1.360 46.448 45.100 -0.019 0.000 0.659 17 G HN 1.328 nan 8.290 nan 0.000 0.533 18 Q N -0.424 119.361 119.800 -0.024 0.000 2.293 18 Q HA 0.692 21.606 4.340 27.623 0.000 0.261 18 Q C 0.245 176.232 176.000 -0.020 0.000 0.960 18 Q CA -0.859 54.931 55.803 -0.023 0.000 0.882 18 Q CB 0.863 29.582 28.738 -0.031 0.000 1.275 18 Q HN 0.319 nan 8.270 nan 0.000 0.445 19 L N 3.909 125.123 121.223 -0.015 0.000 2.319 19 L HA 0.428 21.342 4.340 27.623 0.000 0.280 19 L C -0.261 176.600 176.870 -0.014 0.000 1.099 19 L CA 0.074 54.907 54.840 -0.012 0.000 0.828 19 L CB 0.737 42.791 42.059 -0.008 0.000 1.150 19 L HN 0.565 nan 8.230 nan 0.000 0.442 20 K N 2.602 122.993 120.400 -0.015 0.000 2.480 20 K HA 0.483 21.377 4.320 27.623 0.000 0.258 20 K C -1.093 175.499 176.600 -0.013 0.000 0.990 20 K CA -0.931 55.346 56.287 -0.016 0.000 0.857 20 K CB 2.516 35.002 32.500 -0.022 0.000 1.384 20 K HN 0.432 nan 8.250 nan 0.000 0.446 21 E N 0.532 120.724 120.200 -0.012 0.000 2.242 21 E HA 0.621 21.545 4.350 27.623 0.000 0.275 21 E C -1.126 175.466 176.600 -0.014 0.000 1.002 21 E CA -0.729 55.665 56.400 -0.011 0.000 0.841 21 E CB 1.946 31.641 29.700 -0.008 0.000 1.109 21 E HN 0.590 nan 8.360 nan 0.000 0.394 22 A N 2.697 125.509 122.820 -0.014 0.000 2.574 22 A HA 0.452 21.346 4.320 27.623 0.000 0.297 22 A C -1.367 176.207 177.584 -0.017 0.000 1.062 22 A CA -0.669 51.358 52.037 -0.016 0.000 0.686 22 A CB 1.151 20.140 19.000 -0.018 0.000 1.285 22 A HN 0.546 nan 8.150 nan 0.000 0.403 23 L N 1.773 122.985 121.223 -0.019 0.000 2.292 23 L HA 0.351 21.265 4.340 27.623 0.000 0.284 23 L C -0.985 175.871 176.870 -0.024 0.000 1.065 23 L CA -0.898 53.929 54.840 -0.021 0.000 0.806 23 L CB 1.157 43.203 42.059 -0.021 0.000 1.175 23 L HN 0.660 nan 8.230 nan 0.000 0.431 24 L N 4.519 125.726 121.223 -0.027 0.000 2.325 24 L HA 0.225 21.139 4.340 27.623 0.000 0.284 24 L C -0.185 176.667 176.870 -0.031 0.000 1.089 24 L CA 0.355 55.177 54.840 -0.030 0.000 0.836 24 L CB 0.404 42.442 42.059 -0.035 0.000 1.184 24 L HN 0.401 nan 8.230 nan 0.000 0.444 25 D N 1.264 121.647 120.400 -0.028 0.000 2.440 25 D HA 0.158 21.372 4.640 27.623 0.000 0.252 25 D C 1.092 177.377 176.300 -0.026 0.000 1.180 25 D CA -0.195 53.788 54.000 -0.029 0.000 0.894 25 D CB 1.217 42.001 40.800 -0.026 0.000 1.111 25 D HN 0.580 nan 8.370 nan 0.000 0.544 26 T N -0.056 114.481 114.554 -0.028 0.000 3.051 26 T HA 0.021 20.945 4.350 27.623 0.000 0.269 26 T C 1.775 176.464 174.700 -0.019 0.000 1.127 26 T CA 0.710 62.797 62.100 -0.022 0.000 1.107 26 T CB 0.022 68.876 68.868 -0.024 0.000 0.898 26 T HN 0.327 nan 8.240 nan 0.000 0.517 27 G N 0.898 109.684 108.800 -0.022 0.000 2.623 27 G HA2 0.446 20.980 3.960 27.623 0.000 0.214 27 G HA3 0.446 20.980 3.960 27.623 0.000 0.214 27 G C 0.531 175.422 174.900 -0.015 0.000 1.138 27 G CA 0.111 45.200 45.100 -0.019 0.000 0.794 27 G HN 0.827 nan 8.290 nan 0.000 0.535 28 A N 0.321 123.131 122.820 -0.016 0.000 2.312 28 A HA 0.545 21.439 4.320 27.623 0.000 0.326 28 A C 0.647 178.225 177.584 -0.010 0.000 1.172 28 A CA -0.462 51.566 52.037 -0.014 0.000 0.821 28 A CB 0.927 19.916 19.000 -0.018 0.000 1.166 28 A HN 0.059 nan 8.150 nan 0.000 0.493 29 D N 0.571 120.966 120.400 -0.008 0.000 2.194 29 D HA -0.005 21.209 4.640 27.623 0.000 0.204 29 D C -0.227 176.071 176.300 -0.004 0.000 0.964 29 D CA 1.257 55.254 54.000 -0.004 0.000 0.846 29 D CB 0.253 41.053 40.800 -0.000 0.000 0.962 29 D HN 0.581 nan 8.370 nan 0.000 0.490 30 D N -0.041 120.354 120.400 -0.008 0.000 2.350 30 D HA 0.256 21.470 4.640 27.623 0.000 0.238 30 D C -0.324 175.971 176.300 -0.009 0.000 0.989 30 D CA -0.262 53.734 54.000 -0.006 0.000 0.921 30 D CB 1.904 42.697 40.800 -0.011 0.000 1.297 30 D HN -0.274 nan 8.370 nan 0.000 0.490 31 T N 0.562 115.114 114.554 -0.003 0.000 2.767 31 T HA 0.421 21.345 4.350 27.623 0.000 0.288 31 T C -0.351 174.345 174.700 -0.006 0.000 0.963 31 T CA -0.490 61.606 62.100 -0.005 0.000 1.019 31 T CB 0.958 69.826 68.868 -0.000 0.000 0.923 31 T HN 0.184 nan 8.240 nan 0.000 0.468 32 V N 6.167 126.071 119.914 -0.015 0.000 2.686 32 V HA 0.729 21.423 4.120 27.623 0.000 0.306 32 V C -1.570 174.510 176.094 -0.024 0.000 1.065 32 V CA -0.810 61.478 62.300 -0.019 0.000 0.894 32 V CB 1.293 33.096 31.823 -0.033 0.000 1.004 32 V HN 0.797 nan 8.190 nan 0.000 0.424 33 L N 4.215 125.424 121.223 -0.024 0.000 2.341 33 L HA 0.651 21.565 4.340 27.623 0.000 0.267 33 L C 0.260 177.108 176.870 -0.036 0.000 1.009 33 L CA -0.874 53.947 54.840 -0.031 0.000 0.819 33 L CB 2.166 44.203 42.059 -0.037 0.000 1.323 33 L HN 0.649 nan 8.230 nan 0.000 0.425 34 E N 0.589 120.767 120.200 -0.037 0.000 2.458 34 E HA -0.074 20.850 4.350 27.623 0.000 0.264 34 E C -0.351 176.221 176.600 -0.047 0.000 1.097 34 E CA 0.030 56.406 56.400 -0.039 0.000 0.973 34 E CB 0.388 30.067 29.700 -0.035 0.000 0.963 34 E HN 0.313 nan 8.360 nan 0.000 0.451 35 E N 2.416 122.587 120.200 -0.048 0.000 2.606 35 E HA -0.013 20.910 4.350 27.623 0.000 0.248 35 E C -0.767 175.801 176.600 -0.054 0.000 1.005 35 E CA 0.714 57.081 56.400 -0.056 0.000 0.946 35 E CB -0.098 29.570 29.700 -0.053 0.000 0.928 35 E HN 0.423 nan 8.360 nan 0.000 0.494 36 M N 2.115 121.677 119.600 -0.064 0.000 2.644 36 M HA 0.501 21.555 4.480 27.623 0.000 0.273 36 M C -1.407 174.847 176.300 -0.076 0.000 1.253 36 M CA -0.892 54.367 55.300 -0.069 0.000 0.852 36 M CB 1.798 34.347 32.600 -0.084 0.000 1.708 36 M HN 0.085 nan 8.290 nan 0.000 0.471 37 N N 1.551 120.213 118.700 -0.064 0.000 2.457 37 N HA 0.654 21.968 4.740 27.623 0.000 0.250 37 N C -1.496 173.953 175.510 -0.102 0.000 0.982 37 N CA -0.366 52.662 53.050 -0.037 0.000 0.941 37 N CB 1.425 39.914 38.487 0.003 0.000 1.120 37 N HN 0.471 nan 8.380 nan 0.000 0.505 38 L N 2.555 123.646 121.223 -0.220 0.000 2.332 38 L HA 0.683 21.597 4.340 27.623 0.000 0.269 38 L C -2.014 174.800 176.870 -0.094 0.000 1.016 38 L CA -2.040 52.599 54.840 -0.335 0.000 0.809 38 L CB 1.370 42.926 42.059 -0.838 0.000 1.280 38 L HN 0.341 nan 8.230 nan 0.000 0.447 39 P HA 0.572 nan 4.420 nan 0.000 0.285 39 P C -0.560 176.863 177.300 0.206 0.000 1.259 39 P CA -0.217 62.948 63.100 0.108 0.000 0.794 39 P CB 1.526 33.260 31.700 0.056 0.000 0.940 40 G N -0.537 108.441 108.800 0.296 0.000 2.350 40 G HA2 0.477 21.011 3.960 27.623 0.000 0.304 40 G HA3 0.477 21.011 3.960 27.623 0.000 0.304 40 G C -1.228 173.817 174.900 0.241 0.000 1.421 40 G CA -0.433 44.837 45.100 0.283 0.000 0.934 40 G HN 0.513 nan 8.290 nan 0.000 0.632 41 K N -0.062 120.393 120.400 0.091 0.000 2.202 41 K HA 0.728 21.622 4.320 27.623 0.000 0.264 41 K C 0.156 176.703 176.600 -0.088 0.000 1.010 41 K CA 0.394 56.637 56.287 -0.072 0.000 0.940 41 K CB 0.640 33.074 32.500 -0.111 0.000 0.983 41 K HN 1.684 nan 8.250 nan 0.000 0.475 42 W N -1.605 119.558 121.300 -0.229 0.000 3.032 42 W HA 0.714 21.942 4.660 27.613 0.000 0.335 42 W C -0.399 175.979 176.519 -0.235 0.000 1.154 42 W CA -1.001 56.100 57.345 -0.407 0.000 1.204 42 W CB 0.447 29.380 29.460 -0.879 0.000 1.416 42 W HN 0.807 nan 8.180 nan 0.000 0.521 43 K N 3.289 123.730 120.400 0.068 0.000 2.138 43 K HA 0.580 21.474 4.320 27.623 0.000 0.263 43 K C -2.670 174.120 176.600 0.316 0.000 0.965 43 K CA -1.768 54.545 56.287 0.043 0.000 0.868 43 K CB 0.395 32.897 32.500 0.002 0.000 1.083 43 K HN 0.368 nan 8.250 nan 0.000 0.443 44 P HA 0.159 nan 4.420 nan 0.000 0.268 44 P C -0.930 176.443 177.300 0.122 0.000 1.204 44 P CA 0.060 63.330 63.100 0.283 0.000 0.768 44 P CB 0.715 32.564 31.700 0.249 0.000 0.842 45 K N 2.565 123.002 120.400 0.062 0.000 2.480 45 K HA 0.596 21.490 4.320 27.623 0.000 0.258 45 K C -0.983 175.600 176.600 -0.027 0.000 0.990 45 K CA -0.880 55.419 56.287 0.019 0.000 0.857 45 K CB 1.576 34.077 32.500 0.002 0.000 1.384 45 K HN 0.359 nan 8.250 nan 0.000 0.446 46 M N 4.314 123.880 119.600 -0.057 0.000 2.321 46 M HA 0.420 21.474 4.480 27.623 0.000 0.315 46 M C -0.322 175.705 176.300 -0.454 0.000 1.052 46 M CA -0.683 54.492 55.300 -0.209 0.000 0.936 46 M CB 1.161 33.773 32.600 0.021 0.000 1.639 46 M HN 0.649 nan 8.290 nan 0.000 0.433 47 I N -0.670 119.488 120.570 -0.687 0.000 3.457 47 I HA 1.108 21.852 4.170 27.623 0.000 0.307 47 I C -0.122 175.497 176.117 -0.830 0.000 1.138 47 I CA -0.959 59.991 61.300 -0.583 0.000 0.974 47 I CB 2.482 40.319 38.000 -0.271 0.000 1.324 47 I HN 0.609 nan 8.210 nan 0.000 0.485 48 G N -0.873 107.715 108.800 -0.355 0.000 2.660 48 G HA2 0.746 21.280 3.960 27.623 0.000 0.294 48 G HA3 0.746 21.280 3.960 27.623 0.000 0.294 48 G C -1.189 173.695 174.900 -0.027 0.000 1.369 48 G CA -0.426 44.604 45.100 -0.115 0.000 0.912 48 G HN 1.116 nan 8.290 nan 0.000 0.479 49 G N -0.800 108.005 108.800 0.007 0.000 2.911 49 G HA2 0.457 20.991 3.960 27.623 0.000 0.299 49 G HA3 0.457 20.991 3.960 27.623 0.000 0.299 49 G C -0.713 174.199 174.900 0.020 0.000 1.283 49 G CA -0.736 44.366 45.100 0.004 0.000 0.805 49 G HN 0.553 nan 8.290 nan 0.000 0.548 50 I N 2.301 122.877 120.570 0.010 0.000 2.624 50 I HA 0.276 21.020 4.170 27.623 0.000 0.307 50 I C 1.418 177.543 176.117 0.013 0.000 1.191 50 I CA 1.834 63.141 61.300 0.011 0.000 1.708 50 I CB -0.528 37.473 38.000 0.002 0.000 1.521 50 I HN 0.987 nan 8.210 nan 0.000 0.805 51 G N 3.454 112.269 108.800 0.024 0.000 3.611 51 G HA2 0.158 20.692 3.960 27.623 0.000 0.217 51 G HA3 0.158 20.692 3.960 27.623 0.000 0.217 51 G C 0.402 175.330 174.900 0.047 0.000 1.023 51 G CA 0.279 45.395 45.100 0.026 0.000 0.887 51 G HN 0.988 nan 8.290 nan 0.000 0.420 52 G N -0.573 108.264 108.800 0.062 0.000 2.265 52 G HA2 0.384 20.918 3.960 27.623 0.000 0.246 52 G HA3 0.384 20.918 3.960 27.623 0.000 0.246 52 G C -0.991 173.997 174.900 0.148 0.000 1.299 52 G CA -0.156 45.020 45.100 0.126 0.000 1.117 52 G HN 0.980 nan 8.290 nan 0.000 0.485 53 F N 1.728 121.677 119.950 -0.002 0.000 2.484 53 F HA 0.670 5.201 4.527 0.006 0.000 0.360 53 F C 1.175 176.974 175.800 -0.002 0.000 1.101 53 F CA 0.701 58.701 58.000 -0.001 0.000 1.251 53 F CB 0.604 39.605 39.000 0.001 0.000 1.132 53 F HN 0.596 nan 8.300 nan 0.000 0.570 54 I N -0.378 120.013 120.570 -0.298 0.000 3.093 54 I HA 0.707 21.451 4.170 27.623 0.000 0.308 54 I C -1.125 174.880 176.117 -0.186 0.000 1.303 54 I CA -1.348 59.866 61.300 -0.143 0.000 0.975 54 I CB 1.530 39.465 38.000 -0.108 0.000 1.286 54 I HN 0.413 nan 8.210 nan 0.000 0.459 55 K N 2.610 122.957 120.400 -0.087 0.000 2.183 55 K HA 0.846 21.740 4.320 27.623 0.000 0.274 55 K C -0.571 175.975 176.600 -0.089 0.000 1.009 55 K CA -0.077 56.169 56.287 -0.068 0.000 0.888 55 K CB 1.189 33.679 32.500 -0.017 0.000 1.078 55 K HN 1.176 nan 8.250 nan 0.000 0.459 56 V N -1.686 118.172 119.914 -0.094 0.000 3.155 56 V HA 0.711 21.405 4.120 27.623 0.000 0.313 56 V C -0.402 175.613 176.094 -0.131 0.000 1.162 56 V CA -1.464 60.770 62.300 -0.109 0.000 1.048 56 V CB 2.027 33.796 31.823 -0.090 0.000 1.092 56 V HN 0.801 nan 8.190 nan 0.000 0.447 57 R N 1.405 121.783 120.500 -0.203 0.000 2.295 57 R HA 0.456 21.370 4.340 27.623 0.000 0.324 57 R C -0.645 175.561 176.300 -0.155 0.000 0.968 57 R CA -0.394 55.502 56.100 -0.340 0.000 0.837 57 R CB 1.716 31.548 30.300 -0.780 0.000 1.133 57 R HN 0.900 nan 8.270 nan 0.000 0.450 58 Q N 3.306 123.074 119.800 -0.053 0.000 2.256 58 Q HA 0.219 21.133 4.340 27.623 0.000 0.254 58 Q C -1.453 174.499 176.000 -0.081 0.000 0.916 58 Q CA -0.409 55.389 55.803 -0.008 0.000 0.932 58 Q CB 0.858 29.614 28.738 0.029 0.000 1.207 58 Q HN 0.509 nan 8.270 nan 0.000 0.426 59 Y N 2.241 122.594 120.300 0.088 0.000 2.350 59 Y HA 0.319 21.444 4.550 27.625 0.000 0.338 59 Y C -0.407 175.528 175.900 0.058 0.000 0.961 59 Y CA -0.887 57.269 58.100 0.094 0.000 1.100 59 Y CB 1.707 40.209 38.460 0.070 0.000 1.179 59 Y HN 0.604 nan 8.280 nan 0.000 0.454 60 D N 2.898 123.416 120.400 0.197 0.000 2.229 60 D HA 0.143 21.357 4.640 27.623 0.000 0.249 60 D C -0.211 176.154 176.300 0.108 0.000 1.027 60 D CA -0.194 53.879 54.000 0.121 0.000 0.923 60 D CB 1.192 42.039 40.800 0.079 0.000 1.174 60 D HN 0.490 nan 8.370 nan 0.000 0.443 61 Q N 0.120 119.964 119.800 0.073 0.000 2.435 61 Q HA -0.174 20.740 4.340 27.623 0.000 0.312 61 Q C -0.415 175.615 176.000 0.049 0.000 1.333 61 Q CA 0.625 56.460 55.803 0.054 0.000 0.883 61 Q CB -1.273 27.493 28.738 0.046 0.000 1.170 61 Q HN 0.410 nan 8.270 nan 0.000 0.443 62 I N 1.346 121.945 120.570 0.048 0.000 2.395 62 I HA 0.237 20.980 4.170 27.623 0.000 0.289 62 I C -1.799 174.324 176.117 0.011 0.000 1.023 62 I CA -2.497 58.816 61.300 0.021 0.000 1.350 62 I CB 0.542 38.542 38.000 0.002 0.000 1.409 62 I HN -0.096 nan 8.210 nan 0.000 0.507 63 P HA 0.311 nan 4.420 nan 0.000 0.280 63 P C -0.805 176.493 177.300 -0.004 0.000 1.244 63 P CA -0.205 62.897 63.100 0.003 0.000 0.784 63 P CB 1.015 32.716 31.700 0.003 0.000 0.913 64 V N 3.047 122.962 119.914 0.002 0.000 2.760 64 V HA 0.330 21.023 4.120 27.623 0.000 0.309 64 V C -0.097 176.004 176.094 0.012 0.000 1.077 64 V CA -0.644 61.656 62.300 -0.000 0.000 0.910 64 V CB 2.280 34.102 31.823 -0.001 0.000 1.008 64 V HN 0.449 nan 8.190 nan 0.000 0.424 65 E N 3.713 123.921 120.200 0.013 0.000 2.151 65 E HA 0.597 21.521 4.350 27.623 0.000 0.275 65 E C -1.323 175.295 176.600 0.031 0.000 0.936 65 E CA -0.555 55.862 56.400 0.028 0.000 0.777 65 E CB 2.479 32.193 29.700 0.023 0.000 1.108 65 E HN 0.521 nan 8.360 nan 0.000 0.401 66 I N 2.648 123.248 120.570 0.051 0.000 2.437 66 I HA 0.131 20.875 4.170 27.623 0.000 0.279 66 I C -0.217 175.934 176.117 0.056 0.000 1.028 66 I CA -0.458 60.859 61.300 0.029 0.000 1.142 66 I CB 0.989 38.990 38.000 0.001 0.000 1.266 66 I HN 0.707 nan 8.210 nan 0.000 0.461 67 C N 4.819 124.151 119.300 0.054 0.000 4.365 67 C HA -0.153 20.881 4.460 27.623 0.000 0.299 67 C C 1.618 176.712 174.990 0.174 0.000 1.409 67 C CA 0.459 59.529 59.018 0.087 0.000 2.007 67 C CB -2.586 25.189 27.740 0.059 0.000 1.264 67 C HN 1.310 nan 8.230 nan 0.000 0.777 68 G N -0.919 107.950 108.800 0.116 0.000 2.155 68 G HA2 -0.253 20.281 3.960 27.623 0.000 0.257 68 G HA3 -0.253 20.281 3.960 27.623 0.000 0.257 68 G C -0.335 174.605 174.900 0.068 0.000 0.983 68 G CA 0.834 45.979 45.100 0.075 0.000 0.676 68 G HN 0.932 nan 8.290 nan 0.000 0.528 69 H N 0.466 119.535 119.070 -0.001 0.000 2.459 69 H HA 0.575 21.705 4.556 27.623 0.000 0.332 69 H C 0.581 175.909 175.328 -0.001 0.000 1.094 69 H CA -0.159 55.889 56.048 -0.000 0.000 1.224 69 H CB 1.088 30.850 29.762 0.001 0.000 1.449 69 H HN 0.553 nan 8.280 nan 0.000 0.484 70 K N 1.547 121.996 120.400 0.082 0.000 2.123 70 K HA 0.864 21.758 4.320 27.623 0.000 0.259 70 K C -0.890 175.741 176.600 0.051 0.000 0.960 70 K CA -1.222 55.096 56.287 0.053 0.000 0.872 70 K CB 2.160 34.674 32.500 0.023 0.000 1.079 70 K HN 0.489 nan 8.250 nan 0.000 0.440 71 A N 3.037 125.880 122.820 0.038 0.000 2.423 71 A HA 0.756 21.650 4.320 27.623 0.000 0.304 71 A C -1.036 176.561 177.584 0.022 0.000 1.104 71 A CA -1.100 50.955 52.037 0.030 0.000 0.757 71 A CB 0.927 19.943 19.000 0.026 0.000 1.313 71 A HN 0.751 nan 8.150 nan 0.000 0.423 72 I N 0.849 121.431 120.570 0.021 0.000 2.500 72 I HA 0.655 21.399 4.170 27.623 0.000 0.286 72 I C 0.371 176.502 176.117 0.024 0.000 1.063 72 I CA -0.002 61.310 61.300 0.020 0.000 1.062 72 I CB 2.239 40.251 38.000 0.019 0.000 1.223 72 I HN 1.005 nan 8.210 nan 0.000 0.435 73 G N 2.960 111.777 108.800 0.028 0.000 2.428 73 G HA2 0.327 20.861 3.960 27.623 0.000 0.304 73 G HA3 0.327 20.861 3.960 27.623 0.000 0.304 73 G C -1.167 173.760 174.900 0.045 0.000 1.303 73 G CA -0.607 44.513 45.100 0.033 0.000 0.825 73 G HN 0.311 nan 8.290 nan 0.000 0.484 74 T N -0.052 114.531 114.554 0.048 0.000 2.930 74 T HA 0.470 21.394 4.350 27.623 0.000 0.306 74 T C -0.165 174.573 174.700 0.063 0.000 1.045 74 T CA 0.248 62.388 62.100 0.066 0.000 1.134 74 T CB 1.147 70.046 68.868 0.052 0.000 0.961 74 T HN 0.699 nan 8.240 nan 0.000 0.545 75 V N 4.172 124.145 119.914 0.098 0.000 2.733 75 V HA 0.435 21.129 4.120 27.623 0.000 0.306 75 V C -0.468 175.708 176.094 0.136 0.000 1.084 75 V CA -0.866 61.484 62.300 0.083 0.000 0.905 75 V CB 1.865 33.718 31.823 0.049 0.000 1.010 75 V HN 0.688 nan 8.190 nan 0.000 0.424 76 L N 4.507 125.777 121.223 0.078 0.000 2.325 76 L HA 0.766 21.680 4.340 27.623 0.000 0.278 76 L C -0.726 176.172 176.870 0.047 0.000 1.023 76 L CA -0.927 53.950 54.840 0.061 0.000 0.811 76 L CB 2.045 44.107 42.059 0.006 0.000 1.249 76 L HN 0.327 nan 8.230 nan 0.000 0.431 77 V N 1.546 121.481 119.914 0.036 0.000 2.531 77 V HA 0.927 21.621 4.120 27.623 0.000 0.301 77 V C 0.210 176.267 176.094 -0.061 0.000 1.034 77 V CA -0.129 62.170 62.300 -0.002 0.000 0.865 77 V CB 1.461 33.316 31.823 0.053 0.000 0.995 77 V HN 0.996 nan 8.190 nan 0.000 0.424 78 G N 5.440 114.203 108.800 -0.062 0.000 2.428 78 G HA2 0.473 21.006 3.960 27.623 0.000 0.304 78 G HA3 0.473 21.006 3.960 27.623 0.000 0.304 78 G C -3.254 171.611 174.900 -0.058 0.000 1.303 78 G CA -0.594 44.462 45.100 -0.074 0.000 0.825 78 G HN 0.411 nan 8.290 nan 0.000 0.484 79 P HA 0.260 nan 4.420 nan 0.000 0.260 79 P C -0.365 176.912 177.300 -0.039 0.000 1.651 79 P CA 0.412 63.487 63.100 -0.042 0.000 1.139 79 P CB 0.540 32.218 31.700 -0.037 0.000 1.756 80 T N 3.615 118.147 114.554 -0.036 0.000 2.855 80 T HA 0.403 21.327 4.350 27.623 0.000 0.281 80 T C -1.104 173.580 174.700 -0.026 0.000 1.007 80 T CA -2.245 59.835 62.100 -0.032 0.000 1.009 80 T CB 0.955 69.802 68.868 -0.034 0.000 0.983 80 T HN 0.076 nan 8.240 nan 0.000 0.455 81 P HA -0.004 nan 4.420 nan 0.000 0.217 81 P C 0.308 177.597 177.300 -0.018 0.000 1.148 81 P CA 0.841 63.931 63.100 -0.018 0.000 0.828 81 P CB 0.185 31.876 31.700 -0.016 0.000 0.783 82 V N -0.969 118.933 119.914 -0.020 0.000 3.077 82 V HA 0.325 21.019 4.120 27.623 0.000 0.299 82 V C -1.474 174.607 176.094 -0.022 0.000 1.276 82 V CA -1.139 61.149 62.300 -0.019 0.000 0.993 82 V CB 2.148 33.961 31.823 -0.017 0.000 1.076 82 V HN -0.157 nan 8.190 nan 0.000 0.434 83 N N 4.925 123.612 118.700 -0.022 0.000 2.492 83 N HA 0.465 21.779 4.740 27.623 0.000 0.262 83 N C -0.385 175.111 175.510 -0.022 0.000 1.202 83 N CA 0.480 53.516 53.050 -0.023 0.000 0.926 83 N CB 0.791 39.264 38.487 -0.023 0.000 1.078 83 N HN 0.806 nan 8.380 nan 0.000 0.454 84 I N -1.600 118.956 120.570 -0.022 0.000 2.730 84 I HA 0.504 21.248 4.170 27.623 0.000 0.298 84 I C -0.851 175.254 176.117 -0.020 0.000 1.089 84 I CA -1.058 60.229 61.300 -0.021 0.000 1.041 84 I CB 1.978 39.964 38.000 -0.022 0.000 1.235 84 I HN 0.051 nan 8.210 nan 0.000 0.423 85 I N 4.011 124.570 120.570 -0.019 0.000 2.312 85 I HA 0.496 21.240 4.170 27.623 0.000 0.290 85 I C 0.868 176.975 176.117 -0.017 0.000 1.008 85 I CA 0.049 61.339 61.300 -0.017 0.000 1.226 85 I CB 0.677 38.666 38.000 -0.019 0.000 1.371 85 I HN 0.909 nan 8.210 nan 0.000 0.468 86 G N 5.520 114.312 108.800 -0.013 0.000 2.537 86 G HA2 0.385 20.919 3.960 27.623 0.000 0.297 86 G HA3 0.385 20.919 3.960 27.623 0.000 0.297 86 G C 0.829 175.724 174.900 -0.009 0.000 1.310 86 G CA -0.506 44.587 45.100 -0.012 0.000 1.027 86 G HN 0.575 nan 8.290 nan 0.000 0.505 87 R N 0.125 120.621 120.500 -0.007 0.000 2.152 87 R HA -0.122 20.791 4.340 27.623 0.000 0.232 87 R C 2.440 178.739 176.300 -0.000 0.000 1.117 87 R CA 1.341 57.438 56.100 -0.004 0.000 0.981 87 R CB -0.106 30.192 30.300 -0.002 0.000 0.870 87 R HN 0.696 nan 8.270 nan 0.000 0.451 88 N N 1.126 119.827 118.700 0.002 0.000 2.205 88 N HA -0.203 21.111 4.740 27.623 0.000 0.186 88 N C 1.380 176.895 175.510 0.007 0.000 1.015 88 N CA 1.521 54.575 53.050 0.007 0.000 0.862 88 N CB -0.155 38.338 38.487 0.010 0.000 0.986 88 N HN 0.312 nan 8.380 nan 0.000 0.429 89 L N -0.386 120.839 121.223 0.004 0.000 2.609 89 L HA 0.265 21.179 4.340 27.623 0.000 0.230 89 L C 2.185 179.054 176.870 -0.002 0.000 1.087 89 L CA -0.070 54.773 54.840 0.005 0.000 0.874 89 L CB 0.036 42.098 42.059 0.004 0.000 1.114 89 L HN -0.020 nan 8.230 nan 0.000 0.488 90 L N 0.080 121.298 121.223 -0.008 0.000 2.217 90 L HA -0.102 20.812 4.340 27.623 0.000 0.211 90 L C 2.744 179.609 176.870 -0.009 0.000 1.107 90 L CA 1.567 56.398 54.840 -0.016 0.000 0.783 90 L CB -0.770 41.277 42.059 -0.019 0.000 0.919 90 L HN 0.394 nan 8.230 nan 0.000 0.442 91 T N -3.285 111.268 114.554 -0.001 0.000 2.777 91 T HA -0.208 20.716 4.350 27.623 0.000 0.266 91 T C 1.780 176.485 174.700 0.010 0.000 1.040 91 T CA 0.841 62.943 62.100 0.004 0.000 1.141 91 T CB -0.297 68.575 68.868 0.007 0.000 0.868 91 T HN 0.334 nan 8.240 nan 0.000 0.444 92 Q N 1.073 120.880 119.800 0.013 0.000 2.181 92 Q HA -0.012 20.902 4.340 27.623 0.000 0.205 92 Q C 2.303 178.323 176.000 0.034 0.000 0.980 92 Q CA 1.553 57.369 55.803 0.022 0.000 0.862 92 Q CB -0.552 28.200 28.738 0.023 0.000 0.905 92 Q HN 0.864 nan 8.270 nan 0.000 0.429 93 I N -4.265 116.321 120.570 0.026 0.000 3.875 93 I HA 0.370 21.114 4.170 27.623 0.000 0.329 93 I C 0.804 176.934 176.117 0.022 0.000 1.295 93 I CA 0.394 61.718 61.300 0.041 0.000 1.129 93 I CB 0.167 38.157 38.000 -0.017 0.000 1.008 93 I HN 0.088 nan 8.210 nan 0.000 0.413 94 G N 1.428 110.236 108.800 0.014 0.000 2.225 94 G HA2 -0.291 20.242 3.960 27.623 0.000 0.264 94 G HA3 -0.291 20.242 3.960 27.623 0.000 0.264 94 G C 0.143 175.037 174.900 -0.009 0.000 1.060 94 G CA 0.046 45.153 45.100 0.011 0.000 0.833 94 G HN 0.600 nan 8.290 nan 0.000 0.498 95 C N 1.717 121.004 119.300 -0.023 0.000 2.593 95 C HA 0.822 21.856 4.460 27.623 0.000 0.409 95 C C 1.208 176.190 174.990 -0.014 0.000 1.304 95 C CA 0.751 59.750 59.018 -0.032 0.000 2.007 95 C CB -0.253 27.462 27.740 -0.042 0.000 2.614 95 C HN 1.108 nan 8.230 nan 0.000 0.585 96 T N 4.596 119.146 114.554 -0.008 0.000 2.916 96 T HA 0.614 21.538 4.350 27.623 0.000 0.292 96 T C -0.772 173.937 174.700 0.016 0.000 1.055 96 T CA -0.808 61.296 62.100 0.006 0.000 1.009 96 T CB 0.990 69.862 68.868 0.008 0.000 1.118 96 T HN 0.613 nan 8.240 nan 0.000 0.497 97 L N 1.986 123.233 121.223 0.039 0.000 2.334 97 L HA 0.575 21.488 4.340 27.623 0.000 0.277 97 L C 0.247 177.189 176.870 0.120 0.000 1.075 97 L CA -0.807 54.077 54.840 0.073 0.000 0.804 97 L CB 0.908 43.022 42.059 0.092 0.000 1.174 97 L HN 0.706 nan 8.230 nan 0.000 0.438 98 N N 2.922 121.718 118.700 0.160 0.000 2.308 98 N HA 0.660 21.974 4.740 27.623 0.000 0.283 98 N C -1.355 174.322 175.510 0.278 0.000 1.105 98 N CA -0.347 52.785 53.050 0.138 0.000 0.840 98 N CB 3.023 41.538 38.487 0.047 0.000 1.633 98 N HN 0.434 nan 8.380 nan 0.000 0.476 99 F N 0.000 119.939 119.950 -0.018 0.000 2.286 99 F HA 0.000 21.101 4.527 27.623 0.000 0.279 99 F CA 0.000 57.991 58.000 -0.015 0.000 1.383 99 F CB 0.000 38.986 39.000 -0.024 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574