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 2qbg_1_Z DATA FIRST_RESID 2 DATA SEQUENCE SRVCQVTGKR PVTGNNRSHA LNATKRRFLP NLHSHRFWVE SEKRFVTLRV DATA SEQUENCE SAKGMRVIDK KGIDTVLAEL RARGEKY 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 2 S HA 0.000 nan 4.470 nan 0.000 0.000 2 S C 0.000 174.607 174.600 0.011 0.000 0.000 2 S CA 0.000 58.208 58.200 0.013 0.000 0.000 2 S CB 0.000 63.208 63.200 0.013 0.000 0.000 3 R N 0.457 120.962 120.500 0.008 0.000 3.205 3 R HA -0.164 4.176 4.340 -0.000 0.000 0.249 3 R C -0.359 175.947 176.300 0.008 0.000 0.937 3 R CA 0.916 57.018 56.100 0.003 0.000 0.641 3 R CB -1.976 28.324 30.300 0.002 0.000 1.114 3 R HN 0.387 nan 8.270 nan 0.000 0.451 4 V N -3.736 116.186 119.914 0.014 0.000 2.604 4 V HA 0.263 4.383 4.120 -0.000 0.000 0.305 4 V C 1.466 177.572 176.094 0.021 0.000 1.043 4 V CA -0.796 61.515 62.300 0.017 0.000 0.888 4 V CB 1.734 33.569 31.823 0.020 0.000 0.995 4 V HN 0.465 nan 8.190 nan 0.000 0.429 5 C N 2.459 121.771 119.300 0.020 0.000 2.398 5 C HA -0.173 4.287 4.460 -0.000 0.000 0.282 5 C C 2.441 177.452 174.990 0.035 0.000 1.275 5 C CA 2.229 61.262 59.018 0.026 0.000 1.797 5 C CB -1.426 26.326 27.740 0.019 0.000 1.991 5 C HN 1.321 nan 8.230 nan 0.000 0.505 6 Q N -2.518 117.300 119.800 0.030 0.000 2.374 6 Q HA -0.313 4.027 4.340 -0.000 0.000 0.154 6 Q C 1.219 177.231 176.000 0.019 0.000 1.717 6 Q CA 2.121 57.944 55.803 0.033 0.000 1.142 6 Q CB -1.566 27.204 28.738 0.053 0.000 1.099 6 Q HN 0.561 nan 8.270 nan 0.000 0.912 7 V N -0.079 119.842 119.914 0.012 0.000 3.125 7 V HA 0.089 4.209 4.120 -0.000 0.000 0.249 7 V C 1.584 177.669 176.094 -0.016 0.000 1.113 7 V CA 2.145 64.436 62.300 -0.015 0.000 1.106 7 V CB 0.698 32.503 31.823 -0.029 0.000 0.768 7 V HN 0.659 nan 8.190 nan 0.000 0.468 8 T N -3.949 110.603 114.554 -0.004 0.000 3.043 8 T HA 0.318 4.668 4.350 -0.000 0.000 0.272 8 T C 1.464 176.164 174.700 -0.000 0.000 0.990 8 T CA 0.836 62.933 62.100 -0.006 0.000 0.897 8 T CB 0.515 69.380 68.868 -0.005 0.000 1.111 8 T HN 1.298 nan 8.240 nan 0.000 0.529 9 G N 1.908 110.712 108.800 0.005 0.000 2.168 9 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.257 9 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.257 9 G C -0.021 174.884 174.900 0.009 0.000 0.997 9 G CA 0.351 45.456 45.100 0.008 0.000 0.708 9 G HN 0.708 nan 8.290 nan 0.000 0.520 10 K N 0.563 120.968 120.400 0.009 0.000 2.436 10 K HA 0.321 4.641 4.320 -0.000 0.000 0.282 10 K C 1.163 177.772 176.600 0.014 0.000 1.044 10 K CA 0.334 56.626 56.287 0.009 0.000 1.028 10 K CB 0.249 32.754 32.500 0.008 0.000 0.919 10 K HN 0.522 nan 8.250 nan 0.000 0.474 11 R N 3.421 123.932 120.500 0.017 0.000 2.923 11 R HA 0.422 4.762 4.340 -0.000 0.000 0.252 11 R C -2.431 173.889 176.300 0.035 0.000 1.130 11 R CA -2.093 54.020 56.100 0.022 0.000 1.043 11 R CB 0.601 30.914 30.300 0.021 0.000 1.205 11 R HN 0.424 nan 8.270 nan 0.000 0.495 12 P HA 0.042 nan 4.420 nan 0.000 0.286 12 P C -0.095 177.253 177.300 0.080 0.000 1.321 12 P CA -0.229 62.909 63.100 0.063 0.000 0.790 12 P CB 0.920 32.646 31.700 0.043 0.000 0.897 13 V N 2.041 122.030 119.914 0.125 0.000 3.083 13 V HA 0.656 4.776 4.120 -0.000 0.000 0.306 13 V C 0.345 176.562 176.094 0.205 0.000 1.077 13 V CA -0.307 62.078 62.300 0.142 0.000 1.073 13 V CB 0.850 32.748 31.823 0.124 0.000 1.081 13 V HN 0.647 nan 8.190 nan 0.000 0.474 14 T N 0.538 115.190 114.554 0.165 0.000 2.797 14 T HA 0.867 5.217 4.350 -0.000 0.000 0.279 14 T C 0.062 174.877 174.700 0.191 0.000 0.991 14 T CA 0.137 62.313 62.100 0.127 0.000 0.979 14 T CB 1.039 69.941 68.868 0.057 0.000 0.943 14 T HN 1.530 nan 8.240 nan 0.000 0.444 15 G N 2.064 110.960 108.800 0.160 0.000 3.183 15 G HA2 0.631 4.591 3.960 -0.000 0.000 0.247 15 G HA3 0.631 4.591 3.960 -0.000 0.000 0.247 15 G C -1.386 173.546 174.900 0.054 0.000 1.211 15 G CA -0.862 44.380 45.100 0.237 0.000 0.835 15 G HN 0.714 nan 8.290 nan 0.000 0.604 16 N N 0.084 118.827 118.700 0.072 0.000 2.238 16 N HA 0.328 5.068 4.740 -0.000 0.000 0.302 16 N C 0.539 176.044 175.510 -0.009 0.000 1.072 16 N CA -0.752 52.305 53.050 0.011 0.000 0.792 16 N CB 2.290 40.797 38.487 0.033 0.000 1.425 16 N HN 0.364 nan 8.380 nan 0.000 0.478 17 N N 0.958 119.633 118.700 -0.041 0.000 2.142 17 N HA -0.092 4.648 4.740 -0.000 0.000 0.186 17 N C -0.099 175.413 175.510 0.004 0.000 1.023 17 N CA 0.688 53.716 53.050 -0.037 0.000 0.852 17 N CB -0.024 38.438 38.487 -0.043 0.000 0.998 17 N HN 0.526 nan 8.380 nan 0.000 0.424 18 R N 1.250 121.755 120.500 0.007 0.000 2.974 18 R HA -0.161 4.179 4.340 -0.000 0.000 0.258 18 R C -0.076 176.232 176.300 0.014 0.000 0.892 18 R CA 0.471 56.578 56.100 0.012 0.000 0.664 18 R CB -1.374 28.938 30.300 0.019 0.000 1.478 18 R HN 0.351 nan 8.270 nan 0.000 0.498 19 S N 0.826 116.539 115.700 0.021 0.000 2.640 19 S HA 0.152 4.622 4.470 -0.000 0.000 0.262 19 S C 0.710 175.345 174.600 0.059 0.000 1.232 19 S CA -0.161 58.066 58.200 0.044 0.000 0.988 19 S CB 0.613 63.843 63.200 0.049 0.000 1.034 19 S HN 0.635 nan 8.310 nan 0.000 0.569 20 H N -0.053 119.020 119.070 0.006 0.000 2.871 20 H HA 0.354 4.910 4.556 -0.000 0.000 0.377 20 H C 1.470 176.801 175.328 0.005 0.000 1.307 20 H CA 1.511 57.563 56.048 0.006 0.000 1.449 20 H CB 0.049 29.814 29.762 0.005 0.000 1.452 20 H HN 1.239 nan 8.280 nan 0.000 0.619 21 A N 1.625 124.476 122.820 0.052 0.000 3.132 21 A HA -0.240 4.080 4.320 -0.000 0.000 0.266 21 A C 0.989 178.577 177.584 0.006 0.000 1.216 21 A CA 0.907 52.995 52.037 0.084 0.000 0.985 21 A CB -2.444 16.639 19.000 0.138 0.000 1.102 21 A HN 0.941 nan 8.150 nan 0.000 0.833 22 L N -2.189 119.013 121.223 -0.036 0.000 3.632 22 L HA -0.208 4.132 4.340 -0.000 0.000 0.510 22 L C -0.080 176.790 176.870 -0.001 0.000 1.299 22 L CA 0.645 55.470 54.840 -0.026 0.000 0.829 22 L CB -2.072 39.968 42.059 -0.032 0.000 1.559 22 L HN 0.671 nan 8.230 nan 0.000 0.857 23 N N 1.549 120.256 118.700 0.011 0.000 2.414 23 N HA 0.575 5.315 4.740 -0.000 0.000 0.256 23 N C 0.390 175.904 175.510 0.007 0.000 1.029 23 N CA 0.311 53.369 53.050 0.013 0.000 0.948 23 N CB 1.730 40.230 38.487 0.021 0.000 1.102 23 N HN 0.445 nan 8.380 nan 0.000 0.496 24 A N 2.098 124.921 122.820 0.005 0.000 2.388 24 A HA 0.565 4.885 4.320 -0.000 0.000 0.257 24 A C 0.048 177.631 177.584 -0.003 0.000 1.095 24 A CA -0.101 51.938 52.037 0.002 0.000 0.791 24 A CB 0.148 19.151 19.000 0.004 0.000 1.029 24 A HN 0.617 nan 8.150 nan 0.000 0.489 25 T N 1.074 115.621 114.554 -0.011 0.000 3.755 25 T HA 0.245 4.595 4.350 -0.000 0.000 0.327 25 T C -0.900 173.778 174.700 -0.037 0.000 0.801 25 T CA -1.127 60.961 62.100 -0.020 0.000 1.026 25 T CB 0.362 69.218 68.868 -0.021 0.000 1.040 25 T HN 0.602 nan 8.240 nan 0.000 0.470 26 K N 2.683 123.063 120.400 -0.033 0.000 2.548 26 K HA -0.071 4.249 4.320 -0.000 0.000 0.277 26 K C 1.138 177.686 176.600 -0.087 0.000 1.001 26 K CA 0.490 56.749 56.287 -0.048 0.000 1.102 26 K CB 0.883 33.364 32.500 -0.032 0.000 0.848 26 K HN 0.967 nan 8.250 nan 0.000 0.487 27 R N 1.869 122.280 120.500 -0.149 0.000 2.493 27 R HA 0.118 4.458 4.340 -0.000 0.000 0.177 27 R C -0.230 175.904 176.300 -0.276 0.000 0.861 27 R CA -0.216 55.746 56.100 -0.230 0.000 1.083 27 R CB 0.166 30.264 30.300 -0.337 0.000 1.328 27 R HN 0.654 nan 8.270 nan 0.000 0.615 28 R N 0.750 121.038 120.500 -0.354 0.000 1.156 28 R HA -0.142 4.198 4.340 -0.000 0.000 0.422 28 R C -1.799 174.310 176.300 -0.320 0.000 1.346 28 R CA 0.342 56.310 56.100 -0.221 0.000 1.139 28 R CB -1.136 29.120 30.300 -0.073 0.000 3.355 28 R HN 0.184 nan 8.270 nan 0.000 0.502 29 F N 4.931 124.880 119.950 -0.001 0.000 2.432 29 F HA 0.679 5.206 4.527 -0.000 0.000 0.329 29 F C 0.731 176.528 175.800 -0.005 0.000 1.076 29 F CA -0.831 57.167 58.000 -0.002 0.000 1.018 29 F CB 1.220 40.219 39.000 -0.001 0.000 1.201 29 F HN 0.431 nan 8.300 nan 0.000 0.489 30 L N -0.140 121.186 121.223 0.172 0.000 2.388 30 L HA 0.807 5.147 4.340 -0.000 0.000 0.264 30 L C -2.829 174.080 176.870 0.064 0.000 0.998 30 L CA -2.345 52.548 54.840 0.089 0.000 0.817 30 L CB 1.069 43.152 42.059 0.040 0.000 1.338 30 L HN 0.298 nan 8.230 nan 0.000 0.414 31 P HA 0.128 nan 4.420 nan 0.000 0.272 31 P C 0.022 177.311 177.300 -0.019 0.000 1.243 31 P CA -0.365 62.742 63.100 0.012 0.000 0.803 31 P CB 0.517 32.220 31.700 0.005 0.000 0.974 32 N N -0.748 117.932 118.700 -0.033 0.000 2.124 32 N HA -0.002 4.738 4.740 -0.000 0.000 0.188 32 N C 0.004 175.346 175.510 -0.280 0.000 1.045 32 N CA 0.603 53.595 53.050 -0.097 0.000 0.846 32 N CB -0.597 37.890 38.487 -0.001 0.000 1.020 32 N HN 0.251 nan 8.380 nan 0.000 0.432 33 L N -0.162 120.950 121.223 -0.186 0.000 0.707 33 L HA -0.259 4.081 4.340 -0.000 0.000 0.358 33 L C 0.325 176.913 176.870 -0.471 0.000 1.005 33 L CA 0.872 55.602 54.840 -0.183 0.000 1.219 33 L CB -0.741 41.253 42.059 -0.109 0.000 0.031 33 L HN 0.524 nan 8.230 nan 0.000 0.135 34 H N -0.433 118.665 119.070 0.047 0.000 3.723 34 H HA 0.126 4.682 4.556 -0.000 0.000 0.254 34 H C 0.370 175.717 175.328 0.031 0.000 1.097 34 H CA 0.709 56.778 56.048 0.036 0.000 1.170 34 H CB 0.643 30.429 29.762 0.039 0.000 1.378 34 H HN 0.996 nan 8.280 nan 0.000 0.834 35 S N 1.034 116.821 115.700 0.144 0.000 3.388 35 S HA -0.221 4.249 4.470 -0.000 0.000 0.569 35 S C -0.530 174.112 174.600 0.070 0.000 0.676 35 S CA 0.555 58.818 58.200 0.105 0.000 1.373 35 S CB -1.663 61.573 63.200 0.060 0.000 1.106 35 S HN 0.651 nan 8.310 nan 0.000 0.833 36 H N 2.896 121.920 119.070 -0.076 0.000 2.517 36 H HA 0.720 5.276 4.556 -0.000 0.000 0.346 36 H C 0.764 175.916 175.328 -0.294 0.000 1.222 36 H CA -0.987 54.866 56.048 -0.324 0.000 1.314 36 H CB 0.863 30.121 29.762 -0.840 0.000 1.609 36 H HN 0.570 nan 8.280 nan 0.000 0.571 37 R N 3.493 123.474 120.500 -0.865 0.000 3.752 37 R HA 0.115 4.455 4.340 -0.000 0.000 0.291 37 R C -1.003 175.230 176.300 -0.112 0.000 1.433 37 R CA -0.411 55.398 56.100 -0.485 0.000 1.518 37 R CB -1.093 28.798 30.300 -0.682 0.000 1.413 37 R HN 0.378 nan 8.270 nan 0.000 0.676 38 F N 0.385 120.557 119.950 0.369 0.000 2.506 38 F HA 0.017 4.544 4.527 -0.000 0.000 0.351 38 F C 1.064 177.271 175.800 0.679 0.000 1.136 38 F CA 0.168 58.473 58.000 0.508 0.000 1.298 38 F CB 0.454 39.643 39.000 0.316 0.000 1.145 38 F HN 0.205 nan 8.300 nan 0.000 0.593 39 W N 5.780 127.412 121.300 0.554 0.000 2.298 39 W HA 0.383 5.043 4.660 -0.000 0.000 0.327 39 W C 0.560 177.127 176.519 0.081 0.000 0.988 39 W CA -0.948 56.484 57.345 0.145 0.000 1.448 39 W CB 1.270 30.690 29.460 -0.067 0.000 1.243 39 W HN 0.515 nan 8.180 nan 0.000 0.388 40 V N 2.277 121.982 119.914 -0.348 0.000 2.453 40 V HA -0.280 3.840 4.120 -0.000 0.000 0.252 40 V C 1.814 177.542 176.094 -0.612 0.000 1.068 40 V CA 2.353 64.426 62.300 -0.379 0.000 1.070 40 V CB -0.501 31.152 31.823 -0.283 0.000 0.664 40 V HN 0.787 nan 8.190 nan 0.000 0.461 41 E N 0.918 120.290 120.200 -1.380 0.000 4.277 41 E HA -0.424 3.926 4.350 -0.000 0.000 0.189 41 E C 1.828 178.135 176.600 -0.489 0.000 1.264 41 E CA 3.280 59.057 56.400 -1.038 0.000 2.321 41 E CB -2.010 27.492 29.700 -0.329 0.000 1.841 41 E HN 0.974 nan 8.360 nan 0.000 0.373 42 S N 0.644 116.163 115.700 -0.301 0.000 2.370 42 S HA -0.163 4.307 4.470 -0.000 0.000 0.226 42 S C 1.875 176.364 174.600 -0.186 0.000 1.033 42 S CA 2.036 60.130 58.200 -0.176 0.000 1.011 42 S CB -0.303 62.825 63.200 -0.119 0.000 0.852 42 S HN 0.460 nan 8.310 nan 0.000 0.457 43 E N 0.737 120.795 120.200 -0.236 0.000 2.502 43 E HA 0.069 4.419 4.350 -0.000 0.000 0.194 43 E C -0.309 176.142 176.600 -0.250 0.000 1.062 43 E CA -0.083 56.208 56.400 -0.182 0.000 0.867 43 E CB -0.118 29.511 29.700 -0.118 0.000 0.888 43 E HN 0.288 nan 8.360 nan 0.000 0.510 44 K N 0.790 120.943 120.400 -0.411 0.000 3.278 44 K HA -0.222 4.098 4.320 -0.000 0.000 0.270 44 K C -0.816 175.541 176.600 -0.405 0.000 0.955 44 K CA 0.810 56.837 56.287 -0.433 0.000 0.723 44 K CB -1.014 31.413 32.500 -0.122 0.000 1.382 44 K HN 0.297 nan 8.250 nan 0.000 0.461 45 R N -0.438 119.638 120.500 -0.707 0.000 2.733 45 R HA 0.453 4.793 4.340 -0.000 0.000 0.272 45 R C -1.319 174.905 176.300 -0.127 0.000 1.029 45 R CA -0.776 55.192 56.100 -0.221 0.000 0.888 45 R CB 0.890 31.163 30.300 -0.044 0.000 1.251 45 R HN 0.072 nan 8.270 nan 0.000 0.464 46 F N 3.053 123.165 119.950 0.269 0.000 2.311 46 F HA 0.257 4.784 4.527 -0.000 0.000 0.371 46 F C 0.094 176.028 175.800 0.224 0.000 1.083 46 F CA -0.944 57.269 58.000 0.354 0.000 1.113 46 F CB 1.680 40.897 39.000 0.361 0.000 1.349 46 F HN 0.214 nan 8.300 nan 0.000 0.470 47 V N 1.688 121.877 119.914 0.459 0.000 2.353 47 V HA 0.316 4.436 4.120 -0.000 0.000 0.264 47 V C 0.157 176.458 176.094 0.344 0.000 1.049 47 V CA -0.423 62.096 62.300 0.365 0.000 0.896 47 V CB 0.841 32.894 31.823 0.383 0.000 1.025 47 V HN 0.642 nan 8.190 nan 0.000 0.475 48 T N 7.537 122.236 114.554 0.241 0.000 2.729 48 T HA 0.586 4.936 4.350 -0.000 0.000 0.296 48 T C -0.457 174.358 174.700 0.193 0.000 0.928 48 T CA -0.254 61.946 62.100 0.166 0.000 1.045 48 T CB -0.211 68.693 68.868 0.060 0.000 0.902 48 T HN 0.672 nan 8.240 nan 0.000 0.500 49 L N 4.280 125.649 121.223 0.243 0.000 2.342 49 L HA 0.584 4.924 4.340 -0.000 0.000 0.271 49 L C 0.553 177.536 176.870 0.187 0.000 1.008 49 L CA -1.337 53.635 54.840 0.219 0.000 0.818 49 L CB 1.893 44.100 42.059 0.247 0.000 1.296 49 L HN 0.527 nan 8.230 nan 0.000 0.427 50 R N 1.583 122.163 120.500 0.134 0.000 4.164 50 R HA 0.264 4.604 4.340 -0.000 0.000 0.195 50 R C -0.172 176.195 176.300 0.110 0.000 1.712 50 R CA -0.170 55.992 56.100 0.103 0.000 1.457 50 R CB -0.786 29.555 30.300 0.068 0.000 1.387 50 R HN 0.520 nan 8.270 nan 0.000 0.785 51 V N 0.184 120.198 119.914 0.167 0.000 4.373 51 V HA 0.306 4.426 4.120 -0.000 0.000 0.261 51 V C 0.463 176.623 176.094 0.110 0.000 0.886 51 V CA 0.233 62.633 62.300 0.167 0.000 0.736 51 V CB 0.219 32.218 31.823 0.293 0.000 1.107 51 V HN 0.774 nan 8.190 nan 0.000 0.347 52 S N -2.101 113.670 115.700 0.119 0.000 2.715 52 S HA 0.555 5.025 4.470 -0.000 0.000 0.290 52 S C -0.662 173.998 174.600 0.099 0.000 1.008 52 S CA -0.451 57.799 58.200 0.084 0.000 0.850 52 S CB 0.265 63.485 63.200 0.033 0.000 1.059 52 S HN 1.988 nan 8.310 nan 0.000 0.455 53 A N 2.772 125.661 122.820 0.115 0.000 2.613 53 A HA 0.404 4.724 4.320 -0.000 0.000 0.230 53 A C 1.496 179.114 177.584 0.058 0.000 1.051 53 A CA 1.285 53.380 52.037 0.096 0.000 0.754 53 A CB -0.372 18.686 19.000 0.097 0.000 0.979 53 A HN 1.986 nan 8.150 nan 0.000 0.510 54 K N 0.344 120.771 120.400 0.045 0.000 6.796 54 K HA -0.257 4.063 4.320 -0.000 0.000 0.469 54 K C 1.392 178.005 176.600 0.022 0.000 0.368 54 K CA 2.817 59.119 56.287 0.026 0.000 1.945 54 K CB -1.955 30.555 32.500 0.017 0.000 0.693 54 K HN 1.529 nan 8.250 nan 0.000 0.773 55 G N 0.887 109.706 108.800 0.030 0.000 2.498 55 G HA2 -0.157 3.803 3.960 -0.000 0.000 0.219 55 G HA3 -0.157 3.803 3.960 -0.000 0.000 0.219 55 G C 1.610 176.527 174.900 0.029 0.000 1.119 55 G CA 1.121 46.235 45.100 0.023 0.000 0.766 55 G HN 0.450 nan 8.290 nan 0.000 0.552 56 M N -0.816 118.819 119.600 0.059 0.000 2.394 56 M HA 0.161 4.641 4.480 -0.000 0.000 0.266 56 M C 2.673 178.992 176.300 0.031 0.000 1.098 56 M CA 0.414 55.768 55.300 0.091 0.000 1.149 56 M CB 0.172 32.849 32.600 0.129 0.000 1.369 56 M HN 0.093 nan 8.290 nan 0.000 0.450 57 R N -0.572 119.939 120.500 0.020 0.000 2.193 57 R HA -0.097 4.243 4.340 -0.000 0.000 0.229 57 R C 1.911 178.200 176.300 -0.018 0.000 1.110 57 R CA 0.983 57.086 56.100 0.004 0.000 0.988 57 R CB -0.487 29.816 30.300 0.006 0.000 0.871 57 R HN 0.242 nan 8.270 nan 0.000 0.458 58 V N 1.165 121.061 119.914 -0.029 0.000 2.270 58 V HA -0.223 3.897 4.120 -0.000 0.000 0.245 58 V C 2.202 178.244 176.094 -0.087 0.000 1.043 58 V CA 1.438 63.708 62.300 -0.051 0.000 1.014 58 V CB -0.354 31.438 31.823 -0.051 0.000 0.645 58 V HN 0.234 nan 8.190 nan 0.000 0.447 59 I N 0.771 121.260 120.570 -0.135 0.000 2.315 59 I HA -0.252 3.918 4.170 -0.000 0.000 0.251 59 I C 2.139 178.164 176.117 -0.154 0.000 1.125 59 I CA 1.805 62.964 61.300 -0.236 0.000 1.392 59 I CB -1.339 36.370 38.000 -0.484 0.000 1.065 59 I HN 0.381 nan 8.210 nan 0.000 0.424 60 D N 0.639 120.989 120.400 -0.082 0.000 2.120 60 D HA -0.141 4.499 4.640 -0.000 0.000 0.202 60 D C 2.182 178.461 176.300 -0.035 0.000 0.972 60 D CA 1.042 55.020 54.000 -0.038 0.000 0.837 60 D CB -0.169 40.628 40.800 -0.006 0.000 0.989 60 D HN 0.281 nan 8.370 nan 0.000 0.469 61 K N 0.838 121.216 120.400 -0.036 0.000 2.026 61 K HA -0.114 4.206 4.320 -0.000 0.000 0.208 61 K C 1.710 178.287 176.600 -0.038 0.000 1.048 61 K CA 1.261 57.530 56.287 -0.030 0.000 0.929 61 K CB 0.279 32.762 32.500 -0.027 0.000 0.713 61 K HN -0.017 nan 8.250 nan 0.000 0.439 62 K N -1.381 118.987 120.400 -0.053 0.000 2.107 62 K HA 0.238 4.558 4.320 -0.000 0.000 0.211 62 K C 0.194 176.754 176.600 -0.067 0.000 1.024 62 K CA 0.670 56.923 56.287 -0.057 0.000 0.953 62 K CB 0.377 32.838 32.500 -0.066 0.000 0.831 62 K HN 0.248 nan 8.250 nan 0.000 0.454 63 G N 0.110 108.852 108.800 -0.096 0.000 2.308 63 G HA2 0.149 4.109 3.960 -0.000 0.000 0.288 63 G HA3 0.149 4.109 3.960 -0.000 0.000 0.288 63 G C -0.211 174.594 174.900 -0.158 0.000 1.722 63 G CA -0.932 44.105 45.100 -0.104 0.000 0.924 63 G HN 0.068 nan 8.290 nan 0.000 0.732 64 I N 0.431 120.891 120.570 -0.182 0.000 2.800 64 I HA -0.047 4.123 4.170 -0.000 0.000 0.266 64 I C 1.694 177.683 176.117 -0.212 0.000 1.249 64 I CA 1.393 62.539 61.300 -0.257 0.000 1.458 64 I CB -0.041 37.839 38.000 -0.200 0.000 1.093 64 I HN 0.532 nan 8.210 nan 0.000 0.466 65 D N -0.619 119.689 120.400 -0.153 0.000 2.431 65 D HA 0.025 4.665 4.640 -0.000 0.000 0.227 65 D C 2.051 178.286 176.300 -0.109 0.000 1.030 65 D CA 0.882 54.807 54.000 -0.124 0.000 0.897 65 D CB 0.114 40.860 40.800 -0.090 0.000 1.058 65 D HN 0.260 nan 8.370 nan 0.000 0.500 66 T N 1.181 115.674 114.554 -0.102 0.000 2.867 66 T HA -0.052 4.298 4.350 -0.000 0.000 0.268 66 T C 2.282 176.923 174.700 -0.099 0.000 1.057 66 T CA 0.529 62.580 62.100 -0.083 0.000 1.136 66 T CB 0.039 68.864 68.868 -0.072 0.000 0.874 66 T HN -0.059 nan 8.240 nan 0.000 0.466 67 V N 1.542 121.372 119.914 -0.141 0.000 2.255 67 V HA -0.040 4.080 4.120 -0.000 0.000 0.243 67 V C 2.421 178.408 176.094 -0.179 0.000 1.038 67 V CA 1.394 63.597 62.300 -0.161 0.000 1.008 67 V CB -0.601 31.090 31.823 -0.220 0.000 0.645 67 V HN 0.424 nan 8.190 nan 0.000 0.449 68 L N 0.188 121.260 121.223 -0.251 0.000 2.353 68 L HA -0.128 4.212 4.340 -0.000 0.000 0.220 68 L C 2.628 179.429 176.870 -0.115 0.000 1.133 68 L CA 0.943 55.587 54.840 -0.327 0.000 0.798 68 L CB -0.835 40.925 42.059 -0.497 0.000 0.922 68 L HN 0.374 nan 8.230 nan 0.000 0.445 69 A N 0.584 123.354 122.820 -0.083 0.000 1.865 69 A HA -0.195 4.125 4.320 -0.000 0.000 0.217 69 A C 1.621 179.196 177.584 -0.015 0.000 1.191 69 A CA 1.438 53.455 52.037 -0.033 0.000 0.623 69 A CB -0.383 18.592 19.000 -0.041 0.000 0.826 69 A HN 0.514 nan 8.150 nan 0.000 0.444 70 E N -1.277 118.903 120.200 -0.034 0.000 4.505 70 E HA 0.336 4.686 4.350 -0.000 0.000 0.553 70 E C 0.942 177.539 176.600 -0.004 0.000 1.022 70 E CA -0.257 56.133 56.400 -0.018 0.000 3.619 70 E CB -0.092 29.589 29.700 -0.030 0.000 2.034 70 E HN 0.147 nan 8.360 nan 0.000 0.479 71 L N 0.098 121.320 121.223 -0.002 0.000 3.727 71 L HA -0.463 3.877 4.340 -0.000 0.000 0.053 71 L C 2.374 179.298 176.870 0.090 0.000 4.196 71 L CA 2.887 57.744 54.840 0.030 0.000 0.843 71 L CB -1.441 40.604 42.059 -0.024 0.000 3.418 71 L HN 0.859 nan 8.230 nan 0.000 0.804 72 R N 0.523 121.123 120.500 0.165 0.000 2.211 72 R HA -0.066 4.274 4.340 -0.000 0.000 0.240 72 R C 1.923 178.274 176.300 0.084 0.000 1.144 72 R CA 1.968 58.174 56.100 0.176 0.000 0.992 72 R CB -0.360 30.104 30.300 0.272 0.000 0.869 72 R HN 0.545 nan 8.270 nan 0.000 0.462 73 A N 2.532 125.388 122.820 0.059 0.000 1.873 73 A HA -0.182 4.138 4.320 -0.000 0.000 0.215 73 A C 2.168 179.768 177.584 0.027 0.000 1.186 73 A CA 1.461 53.517 52.037 0.032 0.000 0.616 73 A CB -0.524 18.486 19.000 0.017 0.000 0.823 73 A HN 0.601 nan 8.150 nan 0.000 0.442 74 R N -0.299 120.218 120.500 0.029 0.000 2.319 74 R HA 0.296 4.636 4.340 -0.000 0.000 0.204 74 R C 0.730 177.048 176.300 0.030 0.000 0.954 74 R CA 0.610 56.724 56.100 0.024 0.000 1.066 74 R CB -0.852 29.460 30.300 0.020 0.000 0.991 74 R HN 0.886 nan 8.270 nan 0.000 0.486 75 G N 1.354 110.178 108.800 0.040 0.000 2.462 75 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.283 75 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.283 75 G C -0.567 174.361 174.900 0.047 0.000 1.043 75 G CA 0.465 45.588 45.100 0.038 0.000 1.300 75 G HN 0.620 nan 8.290 nan 0.000 0.518 76 E N -0.134 120.113 120.200 0.078 0.000 2.396 76 E HA 0.699 5.049 4.350 -0.000 0.000 0.251 76 E C 1.412 178.077 176.600 0.108 0.000 0.949 76 E CA -0.590 55.864 56.400 0.090 0.000 0.834 76 E CB 0.968 30.731 29.700 0.105 0.000 1.309 76 E HN 0.514 nan 8.360 nan 0.000 0.405 77 K N 0.019 120.489 120.400 0.115 0.000 3.065 77 K HA 0.049 4.369 4.320 -0.000 0.000 0.355 77 K C -0.236 176.472 176.600 0.181 0.000 1.026 77 K CA 0.143 56.492 56.287 0.103 0.000 1.177 77 K CB -0.265 32.294 32.500 0.099 0.000 1.076 77 K HN 0.661 nan 8.250 nan 0.000 0.456 78 Y N 0.000 120.323 120.300 0.038 0.000 0.000 78 Y HA 0.000 4.550 4.550 -0.000 0.000 0.000 78 Y CA 0.000 58.128 58.100 0.046 0.000 0.000 78 Y CB 0.000 38.489 38.460 0.048 0.000 0.000 78 Y HN 0.000 nan 8.280 nan 0.000 0.000