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 2qhy_1_A DATA FIRST_RESID 1 DATA SEQUENCE PQITLWKRPL VTIRIGGQLK EALLDTGADD TVLEEMNLPG KWKPKMIGGI DATA SEQUENCE GGFIKVRQYD QIPIEICGHK 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 0.000 177.311 177.300 0.018 0.000 1.155 1 P CA 0.000 63.122 63.100 0.037 0.000 0.800 1 P CB 0.000 31.724 31.700 0.040 0.000 0.726 2 Q N 0.724 120.539 119.800 0.024 0.000 2.278 2 Q HA 0.671 5.011 4.340 0.001 0.000 0.257 2 Q C -1.017 175.001 176.000 0.029 0.000 0.928 2 Q CA -0.564 55.253 55.803 0.023 0.000 0.932 2 Q CB 0.785 29.541 28.738 0.031 0.000 1.221 2 Q HN 0.386 nan 8.270 nan 0.000 0.434 3 I N 4.131 124.714 120.570 0.021 0.000 2.382 3 I HA 0.265 4.436 4.170 0.001 0.000 0.286 3 I C 0.340 176.469 176.117 0.019 0.000 1.002 3 I CA -0.750 60.564 61.300 0.024 0.000 1.135 3 I CB 1.838 39.843 38.000 0.009 0.000 1.288 3 I HN 0.736 nan 8.210 nan 0.000 0.448 4 T N 3.539 118.122 114.554 0.049 0.000 2.788 4 T HA 0.499 4.849 4.350 0.001 0.000 0.280 4 T C 0.440 175.110 174.700 -0.049 0.000 0.984 4 T CA -0.532 61.584 62.100 0.027 0.000 0.972 4 T CB 1.356 70.340 68.868 0.193 0.000 1.039 4 T HN 0.497 nan 8.240 nan 0.000 0.530 5 L N -0.582 120.488 121.223 -0.255 0.000 3.122 5 L HA 0.330 4.671 4.340 0.001 0.000 0.274 5 L C 1.022 177.694 176.870 -0.330 0.000 1.222 5 L CA -0.551 54.127 54.840 -0.270 0.000 1.028 5 L CB -0.067 41.816 42.059 -0.294 0.000 1.386 5 L HN 0.759 nan 8.230 nan 0.000 0.578 6 W N 1.519 122.814 121.300 -0.008 0.000 2.425 6 W HA -0.060 4.601 4.660 0.002 0.000 0.277 6 W C 1.498 178.011 176.519 -0.009 0.000 1.231 6 W CA 0.679 58.019 57.345 -0.008 0.000 1.248 6 W CB -0.108 29.349 29.460 -0.006 0.000 1.117 6 W HN 0.042 nan 8.180 nan 0.000 0.568 7 K N 0.905 121.408 120.400 0.172 0.000 2.340 7 K HA 0.558 4.878 4.320 0.001 0.000 0.244 7 K C -0.227 176.395 176.600 0.036 0.000 0.973 7 K CA -1.143 55.201 56.287 0.096 0.000 0.828 7 K CB 0.437 32.995 32.500 0.096 0.000 1.226 7 K HN -0.018 nan 8.250 nan 0.000 0.437 8 R N 2.212 122.725 120.500 0.021 0.000 2.538 8 R HA 0.072 4.413 4.340 0.001 0.000 0.282 8 R C -1.845 174.457 176.300 0.003 0.000 1.009 8 R CA -1.070 55.031 56.100 0.001 0.000 1.063 8 R CB 0.327 30.628 30.300 0.001 0.000 0.945 8 R HN 0.509 nan 8.270 nan 0.000 0.414 9 P HA 0.037 nan 4.420 nan 0.000 0.237 9 P C -0.718 176.580 177.300 -0.003 0.000 1.788 9 P CA 0.238 63.335 63.100 -0.005 0.000 1.061 9 P CB 0.099 31.788 31.700 -0.017 0.000 1.967 10 L N 2.897 124.122 121.223 0.003 0.000 2.326 10 L HA 0.473 4.813 4.340 0.001 0.000 0.278 10 L C 0.888 177.762 176.870 0.007 0.000 1.092 10 L CA -0.760 54.082 54.840 0.003 0.000 0.810 10 L CB 1.513 43.575 42.059 0.004 0.000 1.153 10 L HN 0.115 nan 8.230 nan 0.000 0.439 11 V N -0.694 119.223 119.914 0.005 0.000 3.130 11 V HA 0.601 4.721 4.120 0.001 0.000 0.310 11 V C -0.131 175.968 176.094 0.008 0.000 1.158 11 V CA -0.643 61.663 62.300 0.010 0.000 1.029 11 V CB 1.942 33.773 31.823 0.013 0.000 1.057 11 V HN 0.633 nan 8.190 nan 0.000 0.436 12 T N 4.286 118.847 114.554 0.012 0.000 2.856 12 T HA 0.668 5.019 4.350 0.001 0.000 0.292 12 T C 0.025 174.731 174.700 0.010 0.000 0.980 12 T CA 0.107 62.212 62.100 0.008 0.000 1.091 12 T CB 0.552 69.424 68.868 0.008 0.000 0.936 12 T HN 0.954 nan 8.240 nan 0.000 0.503 13 I N 0.191 120.763 120.570 0.004 0.000 2.846 13 I HA 0.808 4.979 4.170 0.001 0.000 0.307 13 I C -0.484 175.632 176.117 -0.002 0.000 1.053 13 I CA -1.508 59.795 61.300 0.004 0.000 1.050 13 I CB 2.196 40.196 38.000 -0.000 0.000 1.239 13 I HN 0.388 nan 8.210 nan 0.000 0.439 14 R N 4.474 124.973 120.500 -0.002 0.000 2.480 14 R HA 0.781 5.121 4.340 0.001 0.000 0.306 14 R C -1.669 174.623 176.300 -0.013 0.000 0.958 14 R CA -0.615 55.480 56.100 -0.008 0.000 0.861 14 R CB 1.764 32.061 30.300 -0.005 0.000 1.171 14 R HN 0.888 nan 8.270 nan 0.000 0.445 15 I N 2.783 123.339 120.570 -0.023 0.000 2.692 15 I HA 0.365 4.535 4.170 0.001 0.000 0.293 15 I C 0.381 176.472 176.117 -0.044 0.000 1.200 15 I CA -0.060 61.220 61.300 -0.034 0.000 1.036 15 I CB 2.074 40.047 38.000 -0.044 0.000 1.258 15 I HN 0.853 nan 8.210 nan 0.000 0.421 16 G N 4.607 113.380 108.800 -0.045 0.000 2.296 16 G HA2 -0.152 3.809 3.960 0.001 0.000 0.282 16 G HA3 -0.152 3.809 3.960 0.001 0.000 0.282 16 G C 1.085 175.966 174.900 -0.032 0.000 1.014 16 G CA 0.743 45.816 45.100 -0.046 0.000 0.812 16 G HN 2.138 nan 8.290 nan 0.000 0.508 17 G N -1.800 106.986 108.800 -0.024 0.000 2.179 17 G HA2 -0.276 3.685 3.960 0.001 0.000 0.260 17 G HA3 -0.276 3.685 3.960 0.001 0.000 0.260 17 G C 0.283 175.172 174.900 -0.019 0.000 0.977 17 G CA 1.380 46.469 45.100 -0.018 0.000 0.641 17 G HN 1.411 nan 8.290 nan 0.000 0.533 18 Q N -0.125 119.660 119.800 -0.024 0.000 2.245 18 Q HA 0.716 5.057 4.340 0.001 0.000 0.256 18 Q C 0.085 176.073 176.000 -0.020 0.000 0.942 18 Q CA -0.905 54.884 55.803 -0.023 0.000 0.896 18 Q CB 0.864 29.583 28.738 -0.030 0.000 1.272 18 Q HN 0.348 nan 8.270 nan 0.000 0.442 19 L N 3.326 124.539 121.223 -0.016 0.000 2.312 19 L HA 0.496 4.837 4.340 0.001 0.000 0.281 19 L C -0.348 176.514 176.870 -0.014 0.000 1.070 19 L CA -0.199 54.633 54.840 -0.012 0.000 0.805 19 L CB 1.081 43.135 42.059 -0.008 0.000 1.174 19 L HN 0.592 nan 8.230 nan 0.000 0.434 20 K N 1.694 122.086 120.400 -0.013 0.000 2.509 20 K HA 0.395 4.716 4.320 0.001 0.000 0.266 20 K C -1.272 175.322 176.600 -0.010 0.000 0.987 20 K CA -0.850 55.429 56.287 -0.014 0.000 0.868 20 K CB 2.646 35.134 32.500 -0.021 0.000 1.421 20 K HN 0.454 nan 8.250 nan 0.000 0.444 21 E N 0.929 121.124 120.200 -0.009 0.000 2.197 21 E HA 0.615 4.966 4.350 0.001 0.000 0.281 21 E C -1.587 175.008 176.600 -0.008 0.000 0.995 21 E CA -0.637 55.759 56.400 -0.006 0.000 0.808 21 E CB 1.341 31.038 29.700 -0.004 0.000 1.093 21 E HN 0.600 nan 8.360 nan 0.000 0.394 22 A N 3.949 126.766 122.820 -0.006 0.000 2.539 22 A HA 0.504 4.824 4.320 0.001 0.000 0.296 22 A C -1.760 175.819 177.584 -0.008 0.000 1.073 22 A CA -0.799 51.232 52.037 -0.009 0.000 0.700 22 A CB 1.362 20.356 19.000 -0.009 0.000 1.296 22 A HN 0.583 nan 8.150 nan 0.000 0.405 23 L N 1.949 123.165 121.223 -0.011 0.000 2.265 23 L HA 0.521 4.861 4.340 0.001 0.000 0.288 23 L C -0.629 176.232 176.870 -0.015 0.000 1.058 23 L CA -0.228 54.604 54.840 -0.013 0.000 0.809 23 L CB 0.538 42.588 42.059 -0.016 0.000 1.179 23 L HN 0.584 nan 8.230 nan 0.000 0.429 24 L N 5.096 126.309 121.223 -0.016 0.000 2.433 24 L HA 0.242 4.582 4.340 0.001 0.000 0.275 24 L C -0.366 176.490 176.870 -0.024 0.000 1.128 24 L CA 0.071 54.899 54.840 -0.020 0.000 0.875 24 L CB 0.218 42.264 42.059 -0.021 0.000 1.171 24 L HN 0.610 nan 8.230 nan 0.000 0.463 25 D N 1.926 122.311 120.400 -0.024 0.000 2.408 25 D HA 0.093 4.734 4.640 0.001 0.000 0.261 25 D C 1.167 177.452 176.300 -0.026 0.000 1.190 25 D CA -0.389 53.595 54.000 -0.027 0.000 0.910 25 D CB 1.272 42.056 40.800 -0.026 0.000 1.097 25 D HN 0.579 nan 8.370 nan 0.000 0.522 26 T N -0.503 114.035 114.554 -0.028 0.000 3.007 26 T HA -0.005 4.346 4.350 0.001 0.000 0.270 26 T C 1.706 176.391 174.700 -0.024 0.000 1.107 26 T CA 0.784 62.870 62.100 -0.023 0.000 1.118 26 T CB 0.017 68.872 68.868 -0.023 0.000 0.889 26 T HN 0.287 nan 8.240 nan 0.000 0.506 27 G N 0.590 109.372 108.800 -0.030 0.000 3.088 27 G HA2 0.507 4.468 3.960 0.001 0.000 0.212 27 G HA3 0.507 4.468 3.960 0.001 0.000 0.212 27 G C 0.361 175.242 174.900 -0.032 0.000 1.173 27 G CA 0.001 45.082 45.100 -0.032 0.000 0.779 27 G HN 0.824 nan 8.290 nan 0.000 0.540 28 A N 0.294 123.097 122.820 -0.027 0.000 2.288 28 A HA 0.542 4.863 4.320 0.001 0.000 0.320 28 A C 0.673 178.246 177.584 -0.017 0.000 1.217 28 A CA -0.509 51.512 52.037 -0.026 0.000 0.840 28 A CB 0.984 19.969 19.000 -0.025 0.000 1.179 28 A HN 0.037 nan 8.150 nan 0.000 0.504 29 D N 0.919 121.310 120.400 -0.015 0.000 2.117 29 D HA -0.063 4.578 4.640 0.001 0.000 0.197 29 D C 0.003 176.303 176.300 0.001 0.000 0.987 29 D CA 1.661 55.658 54.000 -0.005 0.000 0.829 29 D CB 0.227 41.026 40.800 -0.002 0.000 0.961 29 D HN 0.631 nan 8.370 nan 0.000 0.460 30 D N -0.696 119.703 120.400 -0.001 0.000 2.423 30 D HA 0.241 4.881 4.640 0.001 0.000 0.235 30 D C -0.406 175.896 176.300 0.005 0.000 1.011 30 D CA -0.356 53.649 54.000 0.008 0.000 0.963 30 D CB 1.667 42.476 40.800 0.015 0.000 1.349 30 D HN -0.257 nan 8.370 nan 0.000 0.508 31 T N 0.649 115.211 114.554 0.012 0.000 2.780 31 T HA 0.411 4.762 4.350 0.001 0.000 0.294 31 T C -0.052 174.655 174.700 0.012 0.000 0.949 31 T CA -0.403 61.703 62.100 0.009 0.000 1.074 31 T CB 0.691 69.567 68.868 0.013 0.000 0.910 31 T HN 0.045 nan 8.240 nan 0.000 0.501 32 V N 5.580 125.495 119.914 0.001 0.000 2.483 32 V HA 0.481 4.602 4.120 0.001 0.000 0.297 32 V C -0.331 175.757 176.094 -0.009 0.000 1.027 32 V CA -0.887 61.413 62.300 0.000 0.000 0.855 32 V CB 1.491 33.310 31.823 -0.007 0.000 0.995 32 V HN 0.729 nan 8.190 nan 0.000 0.424 33 L N 3.127 124.343 121.223 -0.011 0.000 2.334 33 L HA 0.580 4.921 4.340 0.001 0.000 0.276 33 L C 0.561 177.413 176.870 -0.029 0.000 1.014 33 L CA -0.710 54.116 54.840 -0.025 0.000 0.815 33 L CB 1.996 44.032 42.059 -0.038 0.000 1.268 33 L HN 0.620 nan 8.230 nan 0.000 0.428 34 E N 0.900 121.081 120.200 -0.031 0.000 2.442 34 E HA -0.074 4.277 4.350 0.001 0.000 0.260 34 E C -0.258 176.316 176.600 -0.043 0.000 1.148 34 E CA -0.140 56.241 56.400 -0.032 0.000 0.976 34 E CB 0.461 30.144 29.700 -0.029 0.000 0.967 34 E HN 0.379 nan 8.360 nan 0.000 0.454 35 E N 2.308 122.482 120.200 -0.043 0.000 2.652 35 E HA -0.070 4.280 4.350 0.001 0.000 0.255 35 E C -0.675 175.889 176.600 -0.060 0.000 0.952 35 E CA 0.932 57.300 56.400 -0.053 0.000 0.947 35 E CB -0.042 29.631 29.700 -0.045 0.000 0.912 35 E HN 0.448 nan 8.360 nan 0.000 0.489 36 M N 1.881 121.434 119.600 -0.079 0.000 2.732 36 M HA 0.437 4.918 4.480 0.001 0.000 0.272 36 M C -1.409 174.822 176.300 -0.114 0.000 1.203 36 M CA -0.900 54.347 55.300 -0.088 0.000 0.841 36 M CB 1.449 33.991 32.600 -0.097 0.000 1.685 36 M HN 0.177 nan 8.290 nan 0.000 0.492 37 N N 0.876 119.514 118.700 -0.103 0.000 2.455 37 N HA 0.735 5.475 4.740 0.001 0.000 0.280 37 N C -1.592 173.811 175.510 -0.177 0.000 1.055 37 N CA -0.445 52.541 53.050 -0.106 0.000 0.961 37 N CB 1.463 39.917 38.487 -0.054 0.000 1.121 37 N HN 0.432 nan 8.380 nan 0.000 0.476 38 L N 2.531 123.593 121.223 -0.268 0.000 2.388 38 L HA 0.606 4.947 4.340 0.001 0.000 0.264 38 L C -2.237 174.554 176.870 -0.131 0.000 0.998 38 L CA -1.959 52.662 54.840 -0.365 0.000 0.817 38 L CB 2.076 43.582 42.059 -0.921 0.000 1.338 38 L HN 0.361 nan 8.230 nan 0.000 0.414 39 P HA 0.519 nan 4.420 nan 0.000 0.274 39 P C 0.020 177.444 177.300 0.207 0.000 1.231 39 P CA 0.117 63.268 63.100 0.085 0.000 0.790 39 P CB 1.087 32.815 31.700 0.047 0.000 0.951 40 G N -1.148 107.787 108.800 0.226 0.000 2.582 40 G HA2 0.265 4.226 3.960 0.001 0.000 0.222 40 G HA3 0.265 4.226 3.960 0.001 0.000 0.222 40 G C -0.413 174.655 174.900 0.281 0.000 1.311 40 G CA -0.325 44.907 45.100 0.220 0.000 0.915 40 G HN 0.674 nan 8.290 nan 0.000 0.528 41 K N -0.164 120.335 120.400 0.166 0.000 2.237 41 K HA 0.666 4.986 4.320 0.001 0.000 0.270 41 K C 0.370 176.994 176.600 0.039 0.000 1.015 41 K CA 0.795 57.110 56.287 0.047 0.000 0.949 41 K CB 0.537 33.020 32.500 -0.029 0.000 0.976 41 K HN 1.912 nan 8.250 nan 0.000 0.472 42 W N -2.036 119.108 121.300 -0.259 0.000 3.062 42 W HA 0.755 5.416 4.660 0.001 0.000 0.336 42 W C -0.559 175.807 176.519 -0.255 0.000 1.224 42 W CA -0.698 56.365 57.345 -0.468 0.000 1.159 42 W CB 0.497 29.344 29.460 -1.022 0.000 1.454 42 W HN 0.860 nan 8.180 nan 0.000 0.569 43 K N 1.548 121.952 120.400 0.007 0.000 2.371 43 K HA 0.711 5.032 4.320 0.001 0.000 0.251 43 K C -3.101 173.625 176.600 0.211 0.000 0.934 43 K CA -1.660 54.588 56.287 -0.064 0.000 0.798 43 K CB 1.096 33.561 32.500 -0.057 0.000 1.204 43 K HN 0.301 nan 8.250 nan 0.000 0.427 44 P HA 0.443 nan 4.420 nan 0.000 0.271 44 P C -0.413 176.966 177.300 0.131 0.000 1.216 44 P CA -0.078 63.171 63.100 0.248 0.000 0.771 44 P CB 1.017 32.823 31.700 0.176 0.000 0.864 45 K N 1.703 122.180 120.400 0.128 0.000 2.522 45 K HA 0.815 5.135 4.320 0.001 0.000 0.275 45 K C -1.025 175.635 176.600 0.100 0.000 1.006 45 K CA -0.683 55.661 56.287 0.095 0.000 0.890 45 K CB 1.401 33.953 32.500 0.087 0.000 1.475 45 K HN 0.488 nan 8.250 nan 0.000 0.441 46 M N 1.431 121.098 119.600 0.112 0.000 2.530 46 M HA 0.736 5.216 4.480 0.001 0.000 0.307 46 M C -0.558 175.863 176.300 0.202 0.000 1.161 46 M CA -1.076 54.322 55.300 0.163 0.000 0.903 46 M CB 1.843 34.549 32.600 0.177 0.000 1.711 46 M HN 0.785 nan 8.290 nan 0.000 0.451 47 I N -1.310 119.372 120.570 0.188 0.000 2.865 47 I HA 0.997 5.168 4.170 0.001 0.000 0.302 47 I C -0.508 175.493 176.117 -0.193 0.000 1.140 47 I CA -0.902 60.439 61.300 0.070 0.000 1.021 47 I CB 2.277 40.277 38.000 0.001 0.000 1.233 47 I HN 0.678 nan 8.210 nan 0.000 0.427 48 G N 1.423 109.875 108.800 -0.580 0.000 2.420 48 G HA2 0.753 4.714 3.960 0.001 0.000 0.331 48 G HA3 0.753 4.714 3.960 0.001 0.000 0.331 48 G C -0.616 173.970 174.900 -0.524 0.000 1.168 48 G CA -0.533 43.858 45.100 -1.181 0.000 0.936 48 G HN 1.101 nan 8.290 nan 0.000 0.479 49 G N -0.365 108.180 108.800 -0.425 0.000 3.135 49 G HA2 0.421 4.381 3.960 0.001 0.000 0.278 49 G HA3 0.421 4.381 3.960 0.001 0.000 0.278 49 G C 0.716 175.513 174.900 -0.172 0.000 1.302 49 G CA -0.528 44.439 45.100 -0.222 0.000 0.880 49 G HN 0.629 nan 8.290 nan 0.000 0.574 50 I N 0.088 120.594 120.570 -0.105 0.000 2.493 50 I HA 0.040 4.210 4.170 0.001 0.000 0.254 50 I C 2.100 178.184 176.117 -0.054 0.000 1.160 50 I CA 1.610 62.867 61.300 -0.070 0.000 1.445 50 I CB 0.141 38.111 38.000 -0.051 0.000 1.086 50 I HN 0.490 nan 8.210 nan 0.000 0.433 51 G N -0.212 108.555 108.800 -0.056 0.000 3.126 51 G HA2 0.488 4.449 3.960 0.001 0.000 0.224 51 G HA3 0.488 4.449 3.960 0.001 0.000 0.224 51 G C 0.518 175.413 174.900 -0.008 0.000 1.142 51 G CA 0.460 45.545 45.100 -0.026 0.000 0.759 51 G HN 0.643 nan 8.290 nan 0.000 0.550 52 G N -0.718 108.058 108.800 -0.039 0.000 2.280 52 G HA2 0.160 4.120 3.960 0.001 0.000 0.277 52 G HA3 0.160 4.120 3.960 0.001 0.000 0.277 52 G C -1.266 173.586 174.900 -0.080 0.000 1.288 52 G CA -1.072 44.053 45.100 0.042 0.000 1.075 52 G HN 0.156 nan 8.290 nan 0.000 0.480 53 F N 0.888 120.840 119.950 0.003 0.000 2.458 53 F HA 0.817 5.345 4.527 0.000 0.000 0.330 53 F C 1.026 176.829 175.800 0.006 0.000 1.082 53 F CA -0.411 57.592 58.000 0.005 0.000 0.995 53 F CB 1.801 40.805 39.000 0.007 0.000 1.170 53 F HN 0.637 nan 8.300 nan 0.000 0.478 54 I N -1.105 119.556 120.570 0.152 0.000 3.002 54 I HA 0.618 4.789 4.170 0.001 0.000 0.310 54 I C -1.336 174.847 176.117 0.110 0.000 1.087 54 I CA -1.235 60.124 61.300 0.098 0.000 1.017 54 I CB 2.304 40.326 38.000 0.037 0.000 1.226 54 I HN 0.390 nan 8.210 nan 0.000 0.443 55 K N 3.079 123.525 120.400 0.078 0.000 2.172 55 K HA 0.640 4.961 4.320 0.001 0.000 0.276 55 K C -0.641 175.986 176.600 0.046 0.000 1.013 55 K CA -0.660 55.670 56.287 0.072 0.000 0.913 55 K CB 1.933 34.471 32.500 0.064 0.000 1.055 55 K HN 0.580 nan 8.250 nan 0.000 0.461 56 V N -0.567 119.378 119.914 0.052 0.000 3.102 56 V HA 0.566 4.687 4.120 0.001 0.000 0.312 56 V C -0.853 175.253 176.094 0.021 0.000 1.135 56 V CA -1.370 60.944 62.300 0.023 0.000 1.022 56 V CB 1.927 33.772 31.823 0.036 0.000 1.056 56 V HN 0.672 nan 8.190 nan 0.000 0.436 57 R N 1.685 122.149 120.500 -0.060 0.000 2.255 57 R HA 0.464 4.805 4.340 0.001 0.000 0.326 57 R C -0.637 175.666 176.300 0.006 0.000 0.986 57 R CA -0.417 55.609 56.100 -0.123 0.000 0.847 57 R CB 1.728 31.620 30.300 -0.680 0.000 1.111 57 R HN 0.894 nan 8.270 nan 0.000 0.452 58 Q N 3.568 123.407 119.800 0.065 0.000 2.360 58 Q HA 0.172 4.513 4.340 0.001 0.000 0.254 58 Q C -1.392 174.596 176.000 -0.020 0.000 0.975 58 Q CA -0.426 55.418 55.803 0.069 0.000 0.912 58 Q CB 0.620 29.405 28.738 0.078 0.000 1.212 58 Q HN 0.499 nan 8.270 nan 0.000 0.452 59 Y N 2.701 123.073 120.300 0.119 0.000 2.335 59 Y HA 0.280 4.830 4.550 0.001 0.000 0.339 59 Y C -0.095 175.850 175.900 0.076 0.000 0.987 59 Y CA -0.733 57.436 58.100 0.115 0.000 1.140 59 Y CB 1.222 39.730 38.460 0.080 0.000 1.173 59 Y HN 0.565 nan 8.280 nan 0.000 0.486 60 D N 2.109 122.619 120.400 0.183 0.000 2.229 60 D HA 0.136 4.777 4.640 0.001 0.000 0.249 60 D C -0.141 176.227 176.300 0.112 0.000 1.027 60 D CA -0.398 53.673 54.000 0.119 0.000 0.923 60 D CB 1.356 42.201 40.800 0.075 0.000 1.174 60 D HN 0.593 nan 8.370 nan 0.000 0.443 61 Q N 0.145 119.993 119.800 0.080 0.000 2.463 61 Q HA -0.169 4.172 4.340 0.001 0.000 0.299 61 Q C -0.982 175.057 176.000 0.065 0.000 1.353 61 Q CA 0.264 56.105 55.803 0.063 0.000 0.828 61 Q CB -0.590 28.180 28.738 0.054 0.000 1.157 61 Q HN 0.326 nan 8.270 nan 0.000 0.436 62 I N 1.753 122.362 120.570 0.065 0.000 2.312 62 I HA 0.318 4.488 4.170 0.001 0.000 0.290 62 I C -2.008 174.125 176.117 0.027 0.000 1.008 62 I CA -2.387 58.941 61.300 0.047 0.000 1.226 62 I CB 0.758 38.783 38.000 0.042 0.000 1.371 62 I HN 0.020 nan 8.210 nan 0.000 0.468 63 P HA 0.307 nan 4.420 nan 0.000 0.267 63 P C -0.553 176.751 177.300 0.005 0.000 1.209 63 P CA 0.239 63.347 63.100 0.014 0.000 0.763 63 P CB 0.555 32.261 31.700 0.011 0.000 0.816 64 I N 1.802 122.378 120.570 0.010 0.000 2.569 64 I HA 0.280 4.451 4.170 0.001 0.000 0.290 64 I C 0.196 176.323 176.117 0.017 0.000 1.088 64 I CA -0.822 60.482 61.300 0.007 0.000 1.047 64 I CB 2.611 40.614 38.000 0.005 0.000 1.237 64 I HN 0.252 nan 8.210 nan 0.000 0.421 65 E N 7.038 127.247 120.200 0.015 0.000 2.115 65 E HA 0.478 4.829 4.350 0.001 0.000 0.282 65 E C -1.261 175.360 176.600 0.034 0.000 0.987 65 E CA -0.524 55.892 56.400 0.026 0.000 0.797 65 E CB 1.071 30.779 29.700 0.014 0.000 1.086 65 E HN 0.473 nan 8.360 nan 0.000 0.397 66 I N 5.017 125.623 120.570 0.059 0.000 2.359 66 I HA 0.147 4.318 4.170 0.001 0.000 0.284 66 I C 0.062 176.235 176.117 0.093 0.000 1.018 66 I CA -0.682 60.651 61.300 0.055 0.000 1.173 66 I CB 1.283 39.307 38.000 0.039 0.000 1.326 66 I HN 0.756 nan 8.210 nan 0.000 0.462 67 C N 5.846 125.189 119.300 0.072 0.000 4.235 67 C HA -0.185 4.276 4.460 0.001 0.000 0.301 67 C C 1.592 176.674 174.990 0.153 0.000 1.409 67 C CA 0.633 59.708 59.018 0.095 0.000 2.024 67 C CB -2.277 25.516 27.740 0.088 0.000 1.286 67 C HN 1.340 nan 8.230 nan 0.000 0.746 68 G N -0.091 108.757 108.800 0.080 0.000 2.179 68 G HA2 -0.225 3.735 3.960 0.001 0.000 0.260 68 G HA3 -0.225 3.735 3.960 0.001 0.000 0.260 68 G C -0.085 174.752 174.900 -0.105 0.000 0.977 68 G CA 0.673 45.770 45.100 -0.005 0.000 0.641 68 G HN 1.040 nan 8.290 nan 0.000 0.533 69 H N 0.722 119.793 119.070 0.002 0.000 2.466 69 H HA 0.616 5.173 4.556 0.001 0.000 0.338 69 H C 0.549 175.878 175.328 0.002 0.000 1.091 69 H CA 0.111 56.160 56.048 0.002 0.000 1.207 69 H CB 1.519 31.282 29.762 0.003 0.000 1.466 69 H HN 0.534 nan 8.280 nan 0.000 0.493 70 K N 1.565 122.014 120.400 0.083 0.000 2.276 70 K HA 0.667 4.988 4.320 0.001 0.000 0.283 70 K C -0.389 176.246 176.600 0.060 0.000 1.044 70 K CA -0.189 56.128 56.287 0.051 0.000 0.944 70 K CB 0.894 33.408 32.500 0.023 0.000 1.012 70 K HN 0.756 nan 8.250 nan 0.000 0.472 71 A N 1.495 124.341 122.820 0.044 0.000 2.454 71 A HA 0.896 5.217 4.320 0.001 0.000 0.302 71 A C -0.979 176.622 177.584 0.028 0.000 1.079 71 A CA -0.697 51.361 52.037 0.036 0.000 0.731 71 A CB 1.081 20.101 19.000 0.033 0.000 1.299 71 A HN 0.740 nan 8.150 nan 0.000 0.413 72 I N 1.289 121.876 120.570 0.028 0.000 2.529 72 I HA 0.625 4.795 4.170 0.001 0.000 0.284 72 I C 0.356 176.492 176.117 0.032 0.000 1.088 72 I CA -0.129 61.188 61.300 0.028 0.000 1.062 72 I CB 1.944 39.961 38.000 0.027 0.000 1.218 72 I HN 0.978 nan 8.210 nan 0.000 0.442 73 G N 3.210 112.032 108.800 0.037 0.000 2.494 73 G HA2 0.347 4.308 3.960 0.001 0.000 0.308 73 G HA3 0.347 4.308 3.960 0.001 0.000 0.308 73 G C -1.214 173.719 174.900 0.056 0.000 1.263 73 G CA -0.444 44.681 45.100 0.042 0.000 0.840 73 G HN 0.260 nan 8.290 nan 0.000 0.479 74 T N 0.507 115.095 114.554 0.057 0.000 2.851 74 T HA 0.489 4.839 4.350 0.001 0.000 0.298 74 T C -0.211 174.535 174.700 0.077 0.000 0.977 74 T CA 0.121 62.267 62.100 0.077 0.000 1.126 74 T CB 1.156 70.063 68.868 0.066 0.000 0.916 74 T HN 0.522 nan 8.240 nan 0.000 0.529 75 V N 5.441 125.422 119.914 0.112 0.000 2.487 75 V HA 0.418 4.539 4.120 0.001 0.000 0.298 75 V C -0.162 176.023 176.094 0.152 0.000 1.028 75 V CA -0.885 61.473 62.300 0.096 0.000 0.860 75 V CB 1.550 33.406 31.823 0.055 0.000 0.991 75 V HN 0.717 nan 8.190 nan 0.000 0.427 76 L N 5.121 126.404 121.223 0.101 0.000 2.307 76 L HA 0.684 5.024 4.340 0.001 0.000 0.282 76 L C -0.580 176.334 176.870 0.073 0.000 1.051 76 L CA -0.767 54.134 54.840 0.102 0.000 0.804 76 L CB 1.756 43.852 42.059 0.062 0.000 1.197 76 L HN 0.329 nan 8.230 nan 0.000 0.431 77 V N 2.069 122.032 119.914 0.081 0.000 2.448 77 V HA 0.931 5.052 4.120 0.001 0.000 0.295 77 V C 0.357 176.441 176.094 -0.017 0.000 1.025 77 V CA -0.204 62.109 62.300 0.021 0.000 0.859 77 V CB 1.270 33.108 31.823 0.025 0.000 0.988 77 V HN 1.020 nan 8.190 nan 0.000 0.431 78 G N 5.143 113.929 108.800 -0.024 0.000 2.340 78 G HA2 0.421 4.382 3.960 0.001 0.000 0.299 78 G HA3 0.421 4.382 3.960 0.001 0.000 0.299 78 G C -3.113 171.774 174.900 -0.022 0.000 1.291 78 G CA -0.513 44.571 45.100 -0.027 0.000 0.841 78 G HN 0.388 nan 8.290 nan 0.000 0.500 79 P HA 0.177 nan 4.420 nan 0.000 0.232 79 P C 0.274 177.565 177.300 -0.015 0.000 1.738 79 P CA 0.361 63.452 63.100 -0.015 0.000 0.948 79 P CB -0.243 31.453 31.700 -0.008 0.000 1.943 80 T N 2.065 116.607 114.554 -0.019 0.000 2.897 80 T HA 0.235 4.586 4.350 0.001 0.000 0.294 80 T C -0.942 173.746 174.700 -0.020 0.000 1.004 80 T CA -1.817 60.270 62.100 -0.021 0.000 1.106 80 T CB 0.566 69.421 68.868 -0.022 0.000 0.949 80 T HN 0.077 nan 8.240 nan 0.000 0.520 81 P HA 0.086 nan 4.420 nan 0.000 0.222 81 P C 0.221 177.511 177.300 -0.017 0.000 1.147 81 P CA 0.516 63.605 63.100 -0.018 0.000 0.790 81 P CB 0.224 31.913 31.700 -0.019 0.000 0.780 82 V N -0.273 119.629 119.914 -0.019 0.000 3.120 82 V HA 0.316 4.436 4.120 0.001 0.000 0.303 82 V C -1.332 174.751 176.094 -0.019 0.000 1.238 82 V CA -1.134 61.156 62.300 -0.018 0.000 1.008 82 V CB 2.181 33.994 31.823 -0.016 0.000 1.064 82 V HN -0.182 nan 8.190 nan 0.000 0.434 83 N N 5.034 123.723 118.700 -0.018 0.000 2.440 83 N HA 0.300 5.041 4.740 0.001 0.000 0.265 83 N C -0.405 175.095 175.510 -0.017 0.000 1.239 83 N CA 0.514 53.553 53.050 -0.018 0.000 0.909 83 N CB 0.312 38.787 38.487 -0.019 0.000 1.066 83 N HN 0.722 nan 8.380 nan 0.000 0.474 84 I N -0.864 119.696 120.570 -0.016 0.000 2.545 84 I HA 0.485 4.655 4.170 0.001 0.000 0.292 84 I C -0.574 175.536 176.117 -0.012 0.000 1.040 84 I CA -1.035 60.255 61.300 -0.016 0.000 1.068 84 I CB 1.752 39.740 38.000 -0.020 0.000 1.251 84 I HN 0.041 nan 8.210 nan 0.000 0.424 85 I N 5.014 125.577 120.570 -0.012 0.000 2.297 85 I HA 0.445 4.615 4.170 0.001 0.000 0.291 85 I C 0.940 177.050 176.117 -0.011 0.000 1.033 85 I CA 0.167 61.462 61.300 -0.009 0.000 1.253 85 I CB 0.563 38.558 38.000 -0.008 0.000 1.396 85 I HN 0.897 nan 8.210 nan 0.000 0.476 86 G N 5.781 114.577 108.800 -0.007 0.000 2.557 86 G HA2 0.376 4.337 3.960 0.001 0.000 0.302 86 G HA3 0.376 4.337 3.960 0.001 0.000 0.302 86 G C 0.881 175.778 174.900 -0.006 0.000 1.311 86 G CA -0.524 44.571 45.100 -0.008 0.000 1.030 86 G HN 0.569 nan 8.290 nan 0.000 0.509 87 R N 0.118 120.614 120.500 -0.006 0.000 2.120 87 R HA -0.133 4.207 4.340 0.001 0.000 0.234 87 R C 2.442 178.743 176.300 0.001 0.000 1.123 87 R CA 1.405 57.503 56.100 -0.004 0.000 0.975 87 R CB -0.191 30.107 30.300 -0.003 0.000 0.866 87 R HN 0.709 nan 8.270 nan 0.000 0.446 88 N N 1.334 120.037 118.700 0.006 0.000 2.137 88 N HA -0.207 4.534 4.740 0.001 0.000 0.190 88 N C 1.520 177.036 175.510 0.011 0.000 1.017 88 N CA 1.580 54.636 53.050 0.011 0.000 0.859 88 N CB -0.287 38.210 38.487 0.017 0.000 1.002 88 N HN 0.305 nan 8.380 nan 0.000 0.428 89 L N -0.324 120.904 121.223 0.008 0.000 2.470 89 L HA 0.219 4.560 4.340 0.001 0.000 0.219 89 L C 2.459 179.328 176.870 -0.001 0.000 1.071 89 L CA -0.009 54.835 54.840 0.008 0.000 0.850 89 L CB -0.156 41.909 42.059 0.010 0.000 1.040 89 L HN -0.007 nan 8.230 nan 0.000 0.475 90 L N 0.324 121.542 121.223 -0.009 0.000 2.079 90 L HA -0.198 4.142 4.340 0.001 0.000 0.210 90 L C 2.857 179.714 176.870 -0.022 0.000 1.081 90 L CA 2.018 56.845 54.840 -0.021 0.000 0.752 90 L CB -0.988 41.058 42.059 -0.021 0.000 0.896 90 L HN 0.455 nan 8.230 nan 0.000 0.433 91 T N -3.276 111.272 114.554 -0.011 0.000 2.746 91 T HA -0.249 4.101 4.350 0.001 0.000 0.267 91 T C 1.779 176.476 174.700 -0.004 0.000 1.039 91 T CA 1.101 63.196 62.100 -0.007 0.000 1.142 91 T CB -0.373 68.494 68.868 -0.000 0.000 0.866 91 T HN 0.368 nan 8.240 nan 0.000 0.444 92 Q N 1.045 120.846 119.800 0.003 0.000 2.135 92 Q HA -0.010 4.331 4.340 0.001 0.000 0.204 92 Q C 2.402 178.411 176.000 0.016 0.000 0.981 92 Q CA 1.628 57.439 55.803 0.013 0.000 0.856 92 Q CB -0.512 28.238 28.738 0.020 0.000 0.902 92 Q HN 0.867 nan 8.270 nan 0.000 0.425 93 I N -4.068 116.499 120.570 -0.006 0.000 3.793 93 I HA 0.332 4.503 4.170 0.001 0.000 0.315 93 I C 0.815 176.874 176.117 -0.097 0.000 1.275 93 I CA 0.555 61.835 61.300 -0.034 0.000 1.214 93 I CB -0.015 37.936 38.000 -0.081 0.000 1.018 93 I HN 0.157 nan 8.210 nan 0.000 0.439 94 G N 1.403 110.172 108.800 -0.052 0.000 2.149 94 G HA2 -0.294 3.667 3.960 0.001 0.000 0.235 94 G HA3 -0.294 3.667 3.960 0.001 0.000 0.235 94 G C 0.191 175.052 174.900 -0.065 0.000 1.018 94 G CA 0.042 45.114 45.100 -0.046 0.000 0.728 94 G HN 0.584 nan 8.290 nan 0.000 0.508 95 C N 2.144 121.401 119.300 -0.070 0.000 2.585 95 C HA 0.791 5.252 4.460 0.001 0.000 0.406 95 C C 1.209 176.179 174.990 -0.034 0.000 1.312 95 C CA 0.769 59.748 59.018 -0.065 0.000 1.924 95 C CB -0.471 27.229 27.740 -0.066 0.000 2.578 95 C HN 1.042 nan 8.230 nan 0.000 0.580 96 T N 4.613 119.152 114.554 -0.026 0.000 2.916 96 T HA 0.624 4.975 4.350 0.001 0.000 0.292 96 T C -0.756 173.948 174.700 0.006 0.000 1.064 96 T CA -0.824 61.270 62.100 -0.009 0.000 1.011 96 T CB 1.007 69.869 68.868 -0.010 0.000 1.152 96 T HN 0.597 nan 8.240 nan 0.000 0.510 97 L N 2.091 123.331 121.223 0.029 0.000 2.307 97 L HA 0.552 4.893 4.340 0.001 0.000 0.282 97 L C 0.138 177.063 176.870 0.093 0.000 1.051 97 L CA -0.816 54.067 54.840 0.070 0.000 0.804 97 L CB 0.847 42.967 42.059 0.101 0.000 1.197 97 L HN 0.683 nan 8.230 nan 0.000 0.431 98 N N 3.462 122.239 118.700 0.128 0.000 2.260 98 N HA 0.659 5.400 4.740 0.001 0.000 0.293 98 N C -1.226 174.417 175.510 0.222 0.000 1.058 98 N CA -0.346 52.750 53.050 0.077 0.000 0.824 98 N CB 2.902 41.397 38.487 0.014 0.000 1.551 98 N HN 0.416 nan 8.380 nan 0.000 0.475 99 F N 0.000 119.938 119.950 -0.020 0.000 2.286 99 F HA 0.000 4.527 4.527 0.000 0.000 0.279 99 F CA 0.000 57.989 58.000 -0.019 0.000 1.383 99 F CB 0.000 38.982 39.000 -0.030 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574