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 1mu4_1_A DATA FIRST_RESID 1 DATA SEQUENCE MVQQKVEVRL KTGLQARPAA LFVQEANRFT SDVFLEKDGK KVNAKSIMGL DATA SEQUENCE MSLAVSTGTE VTLIAQGEDE QEALEKLAAY VQEEVL 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 0.000 176.300 176.300 0.001 0.000 1.140 1 M CA 0.000 55.300 55.300 0.001 0.000 0.988 1 M CB 0.000 32.600 32.600 0.001 0.000 1.302 2 V N 0.084 119.998 119.914 0.001 0.000 3.007 2 V HA 0.937 5.057 4.120 -0.000 0.000 0.311 2 V C -1.278 174.817 176.094 0.000 0.000 1.120 2 V CA -0.311 61.989 62.300 0.000 0.000 0.980 2 V CB 1.740 33.563 31.823 0.000 0.000 1.033 2 V HN 1.218 nan 8.190 nan 0.000 0.429 3 Q N 1.621 121.421 119.800 0.000 0.000 2.462 3 Q HA 0.781 5.121 4.340 -0.000 0.000 0.285 3 Q C -1.468 174.532 176.000 0.000 0.000 1.035 3 Q CA -0.843 54.960 55.803 0.000 0.000 0.799 3 Q CB 2.872 31.610 28.738 0.000 0.000 1.452 3 Q HN 0.886 nan 8.270 nan 0.000 0.404 4 Q N 0.814 120.614 119.800 0.000 0.000 2.352 4 Q HA 0.347 4.687 4.340 -0.000 0.000 0.270 4 Q C -1.694 174.306 176.000 0.000 0.000 1.006 4 Q CA -0.665 55.138 55.803 0.000 0.000 0.880 4 Q CB 2.381 31.119 28.738 0.000 0.000 1.392 4 Q HN 0.624 nan 8.270 nan 0.000 0.401 5 K N 2.048 122.448 120.400 0.000 0.000 2.276 5 K HA 0.447 4.767 4.320 -0.000 0.000 0.283 5 K C -0.381 176.219 176.600 -0.000 0.000 1.044 5 K CA -0.332 55.955 56.287 -0.000 0.000 0.944 5 K CB 1.217 33.717 32.500 -0.000 0.000 1.012 5 K HN 0.461 nan 8.250 nan 0.000 0.472 6 V N -0.696 119.218 119.914 -0.000 0.000 2.962 6 V HA 0.424 4.544 4.120 -0.000 0.000 0.313 6 V C -0.657 175.436 176.094 -0.000 0.000 1.099 6 V CA -1.108 61.192 62.300 -0.000 0.000 0.971 6 V CB 1.903 33.726 31.823 -0.000 0.000 1.028 6 V HN 0.810 nan 8.190 nan 0.000 0.430 7 E N 1.652 121.852 120.200 -0.000 0.000 2.200 7 E HA 0.509 4.859 4.350 -0.000 0.000 0.283 7 E C -1.020 175.580 176.600 -0.001 0.000 1.015 7 E CA -0.706 55.694 56.400 -0.001 0.000 0.819 7 E CB 1.882 31.581 29.700 -0.001 0.000 1.081 7 E HN 0.716 nan 8.360 nan 0.000 0.397 8 V N 6.579 126.492 119.914 -0.001 0.000 2.415 8 V HA 0.094 4.214 4.120 -0.000 0.000 0.267 8 V C 1.145 177.238 176.094 -0.001 0.000 1.042 8 V CA 0.359 62.659 62.300 -0.001 0.000 1.000 8 V CB 0.528 32.350 31.823 -0.001 0.000 1.015 8 V HN 0.744 nan 8.190 nan 0.000 0.478 9 R N 3.397 123.896 120.500 -0.001 0.000 2.397 9 R HA 0.340 4.680 4.340 -0.000 0.000 0.241 9 R C 0.122 176.421 176.300 -0.001 0.000 0.914 9 R CA -0.244 55.856 56.100 -0.001 0.000 1.071 9 R CB 0.348 30.648 30.300 -0.001 0.000 1.116 9 R HN 0.531 nan 8.270 nan 0.000 0.524 10 L N 1.549 122.772 121.223 -0.001 0.000 2.464 10 L HA 0.139 4.479 4.340 -0.000 0.000 0.264 10 L C 0.531 177.400 176.870 -0.001 0.000 1.199 10 L CA -0.044 54.795 54.840 -0.001 0.000 0.818 10 L CB 0.349 42.408 42.059 -0.001 0.000 1.102 10 L HN -0.128 nan 8.230 nan 0.000 0.473 11 K N 0.760 121.159 120.400 -0.002 0.000 2.326 11 K HA 0.232 4.552 4.320 -0.000 0.000 0.275 11 K C -0.080 176.518 176.600 -0.002 0.000 1.018 11 K CA -0.161 56.125 56.287 -0.002 0.000 0.962 11 K CB 0.889 33.387 32.500 -0.003 0.000 0.953 11 K HN 0.707 nan 8.250 nan 0.000 0.475 12 T N -1.266 113.285 114.554 -0.003 0.000 2.930 12 T HA 0.802 5.152 4.350 -0.000 0.000 0.290 12 T C 0.112 174.808 174.700 -0.006 0.000 1.052 12 T CA -0.916 61.182 62.100 -0.004 0.000 1.017 12 T CB 2.120 70.986 68.868 -0.003 0.000 1.137 12 T HN 0.645 nan 8.240 nan 0.000 0.511 13 G N 0.117 108.913 108.800 -0.006 0.000 2.600 13 G HA2 0.547 4.507 3.960 -0.000 0.000 0.293 13 G HA3 0.547 4.507 3.960 -0.000 0.000 0.293 13 G C -1.218 173.677 174.900 -0.009 0.000 1.408 13 G CA -1.272 43.822 45.100 -0.010 0.000 0.782 13 G HN 0.927 nan 8.290 nan 0.000 0.482 14 L N 0.985 122.199 121.223 -0.014 0.000 2.514 14 L HA 0.094 4.434 4.340 -0.000 0.000 0.280 14 L C 1.137 178.011 176.870 0.006 0.000 1.223 14 L CA 0.089 54.926 54.840 -0.005 0.000 0.864 14 L CB 0.343 42.393 42.059 -0.015 0.000 1.118 14 L HN 0.493 nan 8.230 nan 0.000 0.494 15 Q N 1.177 120.987 119.800 0.016 0.000 2.443 15 Q HA 0.116 4.456 4.340 -0.000 0.000 0.232 15 Q C 1.083 177.101 176.000 0.030 0.000 1.026 15 Q CA 0.122 55.937 55.803 0.021 0.000 0.924 15 Q CB 1.003 29.755 28.738 0.022 0.000 1.256 15 Q HN 0.826 nan 8.270 nan 0.000 0.519 16 A N 1.746 124.582 122.820 0.027 0.000 1.892 16 A HA -0.272 4.048 4.320 -0.000 0.000 0.218 16 A C 1.986 179.598 177.584 0.047 0.000 1.188 16 A CA 2.025 54.081 52.037 0.031 0.000 0.631 16 A CB -0.353 18.661 19.000 0.023 0.000 0.822 16 A HN 0.697 nan 8.150 nan 0.000 0.447 17 R N 0.238 120.769 120.500 0.051 0.000 2.070 17 R HA -0.045 4.295 4.340 -0.000 0.000 0.233 17 R C -0.930 175.436 176.300 0.109 0.000 1.137 17 R CA 1.957 58.097 56.100 0.067 0.000 0.945 17 R CB -1.619 28.716 30.300 0.057 0.000 0.845 17 R HN 0.396 nan 8.270 nan 0.000 0.430 18 P HA -0.043 nan 4.420 nan 0.000 0.217 18 P C 0.677 178.134 177.300 0.262 0.000 1.150 18 P CA 1.915 65.148 63.100 0.222 0.000 0.832 18 P CB -0.155 31.634 31.700 0.147 0.000 0.787 19 A N 0.083 122.992 122.820 0.148 0.000 1.873 19 A HA -0.086 4.234 4.320 -0.000 0.000 0.215 19 A C 2.323 179.985 177.584 0.130 0.000 1.186 19 A CA 2.030 54.134 52.037 0.112 0.000 0.616 19 A CB -1.589 17.434 19.000 0.037 0.000 0.823 19 A HN 0.187 nan 8.150 nan 0.000 0.442 20 A N -0.307 122.570 122.820 0.095 0.000 1.933 20 A HA -0.015 4.305 4.320 -0.000 0.000 0.218 20 A C 2.141 179.758 177.584 0.055 0.000 1.175 20 A CA 1.458 53.534 52.037 0.066 0.000 0.628 20 A CB -0.568 18.459 19.000 0.045 0.000 0.814 20 A HN 0.469 nan 8.150 nan 0.000 0.444 21 L N -2.139 119.127 121.223 0.072 0.000 2.156 21 L HA -0.103 4.237 4.340 -0.000 0.000 0.208 21 L C 2.430 179.163 176.870 -0.229 0.000 1.095 21 L CA 1.153 55.982 54.840 -0.018 0.000 0.770 21 L CB -0.487 41.627 42.059 0.091 0.000 0.914 21 L HN 0.504 nan 8.230 nan 0.000 0.439 22 F N 0.483 120.260 119.950 -0.289 0.000 2.102 22 F HA -0.191 4.336 4.527 -0.000 0.000 0.298 22 F C 2.244 177.902 175.800 -0.237 0.000 1.105 22 F CA 1.508 59.254 58.000 -0.424 0.000 1.239 22 F CB -0.252 38.730 39.000 -0.029 0.000 0.991 22 F HN -0.262 nan 8.300 nan 0.000 0.474 23 V N 0.443 120.475 119.914 0.196 0.000 2.407 23 V HA -0.316 3.804 4.120 -0.000 0.000 0.248 23 V C 2.330 178.399 176.094 -0.041 0.000 1.055 23 V CA 2.170 64.538 62.300 0.114 0.000 1.049 23 V CB -0.851 31.033 31.823 0.101 0.000 0.662 23 V HN 0.402 nan 8.190 nan 0.000 0.455 24 Q N -0.424 119.326 119.800 -0.083 0.000 2.096 24 Q HA -0.289 4.051 4.340 -0.000 0.000 0.204 24 Q C 2.346 178.240 176.000 -0.177 0.000 0.982 24 Q CA 2.001 57.737 55.803 -0.112 0.000 0.850 24 Q CB -0.146 28.532 28.738 -0.100 0.000 0.901 24 Q HN 0.626 nan 8.270 nan 0.000 0.422 25 E N 0.340 120.374 120.200 -0.276 0.000 2.110 25 E HA -0.140 4.210 4.350 -0.000 0.000 0.193 25 E C 1.681 178.163 176.600 -0.196 0.000 0.988 25 E CA 1.258 57.477 56.400 -0.301 0.000 0.804 25 E CB -0.111 29.288 29.700 -0.501 0.000 0.745 25 E HN 0.363 nan 8.360 nan 0.000 0.458 26 A N 0.201 122.895 122.820 -0.209 0.000 2.014 26 A HA -0.110 4.210 4.320 -0.000 0.000 0.218 26 A C 1.763 179.368 177.584 0.035 0.000 1.163 26 A CA 1.304 53.327 52.037 -0.023 0.000 0.652 26 A CB -0.597 18.376 19.000 -0.045 0.000 0.808 26 A HN 0.323 nan 8.150 nan 0.000 0.449 27 N N -0.753 117.907 118.700 -0.066 0.000 2.520 27 N HA -0.070 4.670 4.740 -0.000 0.000 0.185 27 N C 1.680 177.093 175.510 -0.162 0.000 1.068 27 N CA 0.160 53.163 53.050 -0.079 0.000 0.911 27 N CB -0.070 38.369 38.487 -0.079 0.000 0.961 27 N HN 0.406 nan 8.380 nan 0.000 0.446 28 R N -0.079 120.230 120.500 -0.318 0.000 2.189 28 R HA 0.007 4.347 4.340 -0.000 0.000 0.218 28 R C -0.260 175.599 176.300 -0.735 0.000 1.074 28 R CA 0.738 56.471 56.100 -0.612 0.000 0.991 28 R CB 0.095 29.798 30.300 -0.995 0.000 0.883 28 R HN 0.104 nan 8.270 nan 0.000 0.457 29 F N -1.351 118.553 119.950 -0.076 0.000 2.507 29 F HA 0.155 4.682 4.527 -0.000 0.000 0.327 29 F C 1.676 177.446 175.800 -0.050 0.000 1.068 29 F CA -0.875 57.089 58.000 -0.060 0.000 0.965 29 F CB 1.388 40.348 39.000 -0.066 0.000 1.192 29 F HN -0.174 nan 8.300 nan 0.000 0.476 30 T N -3.167 111.481 114.554 0.158 0.000 3.054 30 T HA 0.051 4.401 4.350 -0.000 0.000 0.259 30 T C 0.795 175.536 174.700 0.068 0.000 1.092 30 T CA 0.151 62.297 62.100 0.076 0.000 1.121 30 T CB -0.280 68.621 68.868 0.055 0.000 0.912 30 T HN 0.323 nan 8.240 nan 0.000 0.489 31 S N 2.280 118.032 115.700 0.086 0.000 2.568 31 S HA 0.200 4.670 4.470 -0.000 0.000 0.282 31 S C -0.064 174.535 174.600 -0.001 0.000 1.338 31 S CA -0.419 57.802 58.200 0.036 0.000 1.045 31 S CB 0.274 63.474 63.200 -0.001 0.000 0.873 31 S HN 0.419 nan 8.310 nan 0.000 0.516 32 D N 1.306 121.695 120.400 -0.019 0.000 2.302 32 D HA 0.450 5.090 4.640 -0.000 0.000 0.248 32 D C -0.491 175.657 176.300 -0.254 0.000 1.094 32 D CA -0.021 53.892 54.000 -0.146 0.000 0.897 32 D CB 1.179 41.947 40.800 -0.055 0.000 1.200 32 D HN 0.130 nan 8.370 nan 0.000 0.429 33 V N 2.509 122.118 119.914 -0.508 0.000 2.789 33 V HA 0.546 4.666 4.120 -0.000 0.000 0.311 33 V C -0.718 174.975 176.094 -0.668 0.000 1.073 33 V CA -0.769 61.318 62.300 -0.355 0.000 0.921 33 V CB 1.521 33.308 31.823 -0.061 0.000 1.009 33 V HN 0.354 nan 8.190 nan 0.000 0.426 34 F N 3.001 122.993 119.950 0.070 0.000 2.613 34 F HA 0.707 5.234 4.527 -0.000 0.000 0.314 34 F C -0.370 175.445 175.800 0.026 0.000 1.075 34 F CA -0.787 57.235 58.000 0.038 0.000 0.945 34 F CB 1.875 40.888 39.000 0.021 0.000 1.310 34 F HN 0.139 nan 8.300 nan 0.000 0.467 35 L N 1.477 122.803 121.223 0.171 0.000 2.365 35 L HA 0.581 4.921 4.340 -0.000 0.000 0.273 35 L C -0.986 175.929 176.870 0.075 0.000 1.000 35 L CA -0.570 54.315 54.840 0.073 0.000 0.819 35 L CB 2.327 44.364 42.059 -0.037 0.000 1.284 35 L HN 0.714 nan 8.230 nan 0.000 0.418 36 E N 3.981 124.211 120.200 0.051 0.000 2.275 36 E HA 0.407 4.757 4.350 -0.000 0.000 0.270 36 E C -1.583 175.025 176.600 0.014 0.000 0.882 36 E CA -0.728 55.689 56.400 0.029 0.000 0.758 36 E CB 2.206 31.919 29.700 0.022 0.000 1.195 36 E HN 0.334 nan 8.360 nan 0.000 0.419 37 K N 3.433 123.837 120.400 0.005 0.000 2.468 37 K HA 0.191 4.511 4.320 -0.000 0.000 0.252 37 K C -1.288 175.311 176.600 -0.002 0.000 0.932 37 K CA -0.549 55.739 56.287 0.001 0.000 0.794 37 K CB 1.287 33.786 32.500 -0.002 0.000 1.241 37 K HN 0.692 nan 8.250 nan 0.000 0.428 38 D N 2.322 122.720 120.400 -0.002 0.000 2.686 38 D HA -0.200 4.440 4.640 -0.000 0.000 0.235 38 D C 0.718 177.015 176.300 -0.006 0.000 1.160 38 D CA 1.837 55.834 54.000 -0.004 0.000 0.645 38 D CB -1.108 39.690 40.800 -0.004 0.000 1.039 38 D HN 1.070 nan 8.370 nan 0.000 0.423 39 G N -0.654 108.141 108.800 -0.008 0.000 2.184 39 G HA2 -0.398 3.562 3.960 -0.000 0.000 0.264 39 G HA3 -0.398 3.562 3.960 -0.000 0.000 0.264 39 G C 0.410 175.303 174.900 -0.013 0.000 0.975 39 G CA 0.865 45.958 45.100 -0.012 0.000 0.642 39 G HN 0.597 nan 8.290 nan 0.000 0.536 40 K N 0.880 121.276 120.400 -0.008 0.000 2.263 40 K HA 0.615 4.935 4.320 -0.000 0.000 0.272 40 K C -0.077 176.524 176.600 0.002 0.000 1.033 40 K CA -0.671 55.613 56.287 -0.004 0.000 0.884 40 K CB 0.699 33.199 32.500 -0.001 0.000 1.107 40 K HN 0.216 nan 8.250 nan 0.000 0.460 41 K N 4.042 124.443 120.400 0.001 0.000 2.244 41 K HA 0.463 4.783 4.320 -0.000 0.000 0.260 41 K C -1.020 175.619 176.600 0.065 0.000 0.951 41 K CA -0.924 55.375 56.287 0.020 0.000 0.826 41 K CB 1.165 33.639 32.500 -0.042 0.000 1.108 41 K HN 0.475 nan 8.250 nan 0.000 0.433 42 V N 0.879 120.862 119.914 0.116 0.000 2.864 42 V HA 0.484 4.604 4.120 -0.000 0.000 0.314 42 V C -0.624 175.608 176.094 0.231 0.000 1.073 42 V CA -1.181 61.196 62.300 0.128 0.000 0.956 42 V CB 1.663 33.513 31.823 0.045 0.000 1.023 42 V HN 0.841 nan 8.190 nan 0.000 0.435 43 N N 2.833 121.647 118.700 0.189 0.000 2.431 43 N HA 0.342 5.082 4.740 -0.000 0.000 0.265 43 N C 0.784 176.267 175.510 -0.045 0.000 1.184 43 N CA 0.428 53.520 53.050 0.071 0.000 0.943 43 N CB 1.492 40.016 38.487 0.060 0.000 1.080 43 N HN 1.050 nan 8.380 nan 0.000 0.477 44 A N 4.132 126.880 122.820 -0.121 0.000 2.235 44 A HA 0.038 4.358 4.320 -0.000 0.000 0.208 44 A C 1.338 178.952 177.584 0.051 0.000 1.172 44 A CA 0.600 52.598 52.037 -0.065 0.000 0.786 44 A CB -0.121 18.874 19.000 -0.008 0.000 0.804 44 A HN 0.743 nan 8.150 nan 0.000 0.479 45 K N -0.117 120.272 120.400 -0.018 0.000 2.397 45 K HA 0.133 4.453 4.320 -0.000 0.000 0.202 45 K C 0.098 176.704 176.600 0.010 0.000 1.022 45 K CA 0.078 56.376 56.287 0.019 0.000 1.141 45 K CB 0.373 32.856 32.500 -0.028 0.000 0.857 45 K HN 0.279 nan 8.250 nan 0.000 0.514 46 S N 0.738 116.438 115.700 -0.000 0.000 2.456 46 S HA 0.326 4.796 4.470 -0.000 0.000 0.316 46 S C 1.002 175.602 174.600 0.000 0.000 1.089 46 S CA -0.685 57.516 58.200 0.003 0.000 1.101 46 S CB 0.677 63.880 63.200 0.004 0.000 0.995 46 S HN 0.139 nan 8.310 nan 0.000 0.468 47 I N 4.700 125.275 120.570 0.009 0.000 2.315 47 I HA -0.169 4.001 4.170 -0.000 0.000 0.248 47 I C 2.340 178.455 176.117 -0.004 0.000 1.117 47 I CA 1.218 62.522 61.300 0.007 0.000 1.404 47 I CB -0.139 37.871 38.000 0.017 0.000 1.071 47 I HN 0.684 nan 8.210 nan 0.000 0.419 48 M N 0.119 119.719 119.600 0.000 0.000 2.254 48 M HA -0.062 4.418 4.480 -0.000 0.000 0.265 48 M C 2.365 178.662 176.300 -0.005 0.000 1.066 48 M CA 1.594 56.894 55.300 -0.001 0.000 1.123 48 M CB -0.740 31.862 32.600 0.004 0.000 1.388 48 M HN 0.358 nan 8.290 nan 0.000 0.425 49 G N 0.593 109.390 108.800 -0.005 0.000 2.421 49 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.216 49 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.216 49 G C 1.367 176.251 174.900 -0.026 0.000 1.171 49 G CA 0.397 45.495 45.100 -0.004 0.000 0.775 49 G HN 0.237 nan 8.290 nan 0.000 0.543 50 L N 0.422 121.614 121.223 -0.053 0.000 2.042 50 L HA 0.063 4.403 4.340 -0.000 0.000 0.210 50 L C 2.896 179.724 176.870 -0.071 0.000 1.076 50 L CA 1.567 56.345 54.840 -0.103 0.000 0.749 50 L CB -0.414 41.557 42.059 -0.146 0.000 0.893 50 L HN 0.236 nan 8.230 nan 0.000 0.432 51 M N -1.847 117.729 119.600 -0.040 0.000 2.506 51 M HA -0.056 4.424 4.480 -0.000 0.000 0.260 51 M C 2.066 178.355 176.300 -0.018 0.000 1.104 51 M CA 1.075 56.360 55.300 -0.025 0.000 1.112 51 M CB -0.198 32.395 32.600 -0.011 0.000 1.401 51 M HN 0.417 nan 8.290 nan 0.000 0.473 52 S N 0.199 115.889 115.700 -0.016 0.000 2.522 52 S HA 0.029 4.499 4.470 -0.000 0.000 0.227 52 S C 0.600 175.194 174.600 -0.011 0.000 0.986 52 S CA -0.119 58.075 58.200 -0.009 0.000 0.929 52 S CB -0.279 62.918 63.200 -0.004 0.000 0.769 52 S HN 0.314 nan 8.310 nan 0.000 0.529 53 L N 2.842 124.054 121.223 -0.019 0.000 2.360 53 L HA 0.558 4.898 4.340 -0.000 0.000 0.276 53 L C 0.304 177.165 176.870 -0.016 0.000 1.121 53 L CA -0.271 54.558 54.840 -0.018 0.000 0.845 53 L CB 0.478 42.520 42.059 -0.027 0.000 1.143 53 L HN 0.274 nan 8.230 nan 0.000 0.452 54 A N 6.205 129.019 122.820 -0.011 0.000 2.410 54 A HA 0.545 4.865 4.320 -0.000 0.000 0.292 54 A C -0.418 177.160 177.584 -0.010 0.000 1.232 54 A CA 0.101 52.132 52.037 -0.009 0.000 0.893 54 A CB -0.532 18.464 19.000 -0.006 0.000 1.131 54 A HN 0.897 nan 8.150 nan 0.000 0.530 55 V N 0.026 119.934 119.914 -0.012 0.000 3.114 55 V HA 0.919 5.039 4.120 -0.000 0.000 0.308 55 V C -0.264 175.824 176.094 -0.009 0.000 1.168 55 V CA -0.567 61.727 62.300 -0.011 0.000 1.015 55 V CB 1.856 33.669 31.823 -0.017 0.000 1.050 55 V HN 0.626 nan 8.190 nan 0.000 0.433 56 S N 0.504 116.199 115.700 -0.008 0.000 2.568 56 S HA 0.650 5.120 4.470 -0.000 0.000 0.293 56 S C -0.188 174.407 174.600 -0.008 0.000 1.089 56 S CA -0.545 57.651 58.200 -0.007 0.000 0.945 56 S CB 1.919 65.116 63.200 -0.005 0.000 1.077 56 S HN 1.019 nan 8.310 nan 0.000 0.485 57 T N 2.100 116.649 114.554 -0.008 0.000 2.908 57 T HA 0.415 4.765 4.350 -0.000 0.000 0.301 57 T C 1.365 176.060 174.700 -0.008 0.000 1.019 57 T CA 1.261 63.355 62.100 -0.010 0.000 1.152 57 T CB 0.164 69.025 68.868 -0.011 0.000 0.966 57 T HN 1.144 nan 8.240 nan 0.000 0.540 58 G N 3.085 111.880 108.800 -0.009 0.000 2.213 58 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.226 58 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.226 58 G C 0.393 175.290 174.900 -0.004 0.000 0.992 58 G CA -0.068 45.028 45.100 -0.006 0.000 0.632 58 G HN 0.816 nan 8.290 nan 0.000 0.511 59 T N 2.352 116.903 114.554 -0.004 0.000 2.898 59 T HA 0.474 4.824 4.350 -0.000 0.000 0.301 59 T C 0.027 174.727 174.700 -0.000 0.000 1.049 59 T CA 0.102 62.200 62.100 -0.003 0.000 1.095 59 T CB 1.345 70.211 68.868 -0.005 0.000 0.976 59 T HN 0.244 nan 8.240 nan 0.000 0.539 60 E N 1.791 121.992 120.200 0.002 0.000 2.216 60 E HA 0.514 4.864 4.350 -0.000 0.000 0.279 60 E C -0.209 176.395 176.600 0.007 0.000 0.997 60 E CA -0.491 55.912 56.400 0.006 0.000 0.817 60 E CB 1.787 31.491 29.700 0.006 0.000 1.096 60 E HN 0.479 nan 8.360 nan 0.000 0.393 61 V N -0.495 119.426 119.914 0.012 0.000 3.160 61 V HA 0.645 4.765 4.120 -0.000 0.000 0.310 61 V C -0.162 175.947 176.094 0.024 0.000 1.181 61 V CA -0.866 61.442 62.300 0.013 0.000 1.047 61 V CB 2.033 33.860 31.823 0.007 0.000 1.068 61 V HN 0.490 nan 8.190 nan 0.000 0.441 62 T N 3.562 118.133 114.554 0.028 0.000 2.771 62 T HA 0.633 4.983 4.350 -0.000 0.000 0.281 62 T C -0.634 174.102 174.700 0.061 0.000 0.982 62 T CA -0.056 62.067 62.100 0.038 0.000 0.978 62 T CB 1.020 69.906 68.868 0.030 0.000 0.930 62 T HN 0.819 nan 8.240 nan 0.000 0.447 63 L N 5.494 126.762 121.223 0.074 0.000 2.289 63 L HA 0.671 5.011 4.340 -0.000 0.000 0.285 63 L C -1.090 175.842 176.870 0.104 0.000 1.049 63 L CA -0.309 54.595 54.840 0.107 0.000 0.804 63 L CB 0.365 42.497 42.059 0.122 0.000 1.195 63 L HN 0.601 nan 8.230 nan 0.000 0.428 64 I N 4.920 125.579 120.570 0.148 0.000 2.498 64 I HA 0.753 4.923 4.170 -0.000 0.000 0.290 64 I C -0.496 175.730 176.117 0.182 0.000 1.032 64 I CA -0.634 60.764 61.300 0.164 0.000 1.073 64 I CB 1.945 40.074 38.000 0.215 0.000 1.251 64 I HN 0.766 nan 8.210 nan 0.000 0.426 65 A N 6.091 128.980 122.820 0.115 0.000 2.393 65 A HA 0.825 5.145 4.320 -0.000 0.000 0.306 65 A C -1.183 176.450 177.584 0.082 0.000 1.050 65 A CA -0.536 51.542 52.037 0.068 0.000 0.724 65 A CB 1.680 20.660 19.000 -0.033 0.000 1.248 65 A HN 0.698 nan 8.150 nan 0.000 0.424 66 Q N 1.748 121.605 119.800 0.096 0.000 2.263 66 Q HA 0.680 5.020 4.340 -0.000 0.000 0.262 66 Q C -0.310 175.730 176.000 0.067 0.000 0.984 66 Q CA -0.498 55.360 55.803 0.091 0.000 0.813 66 Q CB 1.909 30.732 28.738 0.140 0.000 1.299 66 Q HN 2.009 nan 8.270 nan 0.000 0.428 67 G N 1.274 110.099 108.800 0.042 0.000 2.343 67 G HA2 -0.065 3.895 3.960 -0.000 0.000 0.289 67 G HA3 -0.065 3.895 3.960 -0.000 0.000 0.289 67 G C -0.325 174.591 174.900 0.027 0.000 1.295 67 G CA -0.151 44.972 45.100 0.038 0.000 0.869 67 G HN 0.594 nan 8.290 nan 0.000 0.522 68 E N -0.637 119.582 120.200 0.031 0.000 2.110 68 E HA -0.147 4.203 4.350 -0.000 0.000 0.193 68 E C 1.171 177.788 176.600 0.028 0.000 0.988 68 E CA 1.938 58.355 56.400 0.029 0.000 0.804 68 E CB 0.048 29.767 29.700 0.032 0.000 0.745 68 E HN 0.440 nan 8.360 nan 0.000 0.458 69 D N -0.457 119.966 120.400 0.038 0.000 2.615 69 D HA -0.060 4.580 4.640 -0.000 0.000 0.236 69 D C 0.906 177.179 176.300 -0.046 0.000 1.233 69 D CA 0.005 54.027 54.000 0.036 0.000 0.829 69 D CB -0.233 40.648 40.800 0.135 0.000 1.024 69 D HN 0.460 nan 8.370 nan 0.000 0.490 70 E N 0.093 120.266 120.200 -0.044 0.000 2.130 70 E HA -0.393 3.957 4.350 -0.000 0.000 0.196 70 E C 1.630 178.160 176.600 -0.117 0.000 0.998 70 E CA 1.035 57.387 56.400 -0.080 0.000 0.806 70 E CB -0.130 29.554 29.700 -0.026 0.000 0.738 70 E HN 0.216 nan 8.360 nan 0.000 0.459 71 Q N 1.625 121.377 119.800 -0.080 0.000 2.079 71 Q HA -0.214 4.126 4.340 -0.000 0.000 0.200 71 Q C 2.035 177.961 176.000 -0.124 0.000 0.974 71 Q CA 2.382 58.138 55.803 -0.078 0.000 0.840 71 Q CB -0.116 28.599 28.738 -0.039 0.000 0.898 71 Q HN 0.672 nan 8.270 nan 0.000 0.430 72 E N -0.949 119.167 120.200 -0.139 0.000 2.106 72 E HA -0.117 4.233 4.350 -0.000 0.000 0.192 72 E C 1.834 178.140 176.600 -0.490 0.000 0.984 72 E CA 1.019 57.319 56.400 -0.166 0.000 0.806 72 E CB -0.399 29.298 29.700 -0.005 0.000 0.750 72 E HN 0.320 nan 8.360 nan 0.000 0.458 73 A N 1.551 123.879 122.820 -0.820 0.000 1.877 73 A HA -0.122 4.198 4.320 -0.000 0.000 0.216 73 A C 2.253 179.468 177.584 -0.616 0.000 1.186 73 A CA 1.362 52.581 52.037 -1.363 0.000 0.620 73 A CB -0.759 17.672 19.000 -0.949 0.000 0.822 73 A HN 0.343 nan 8.150 nan 0.000 0.443 74 L N 0.105 121.130 121.223 -0.330 0.000 2.012 74 L HA -0.199 4.141 4.340 -0.000 0.000 0.210 74 L C 2.305 179.102 176.870 -0.122 0.000 1.073 74 L CA 2.516 57.261 54.840 -0.159 0.000 0.748 74 L CB -0.537 41.469 42.059 -0.087 0.000 0.891 74 L HN 0.536 nan 8.230 nan 0.000 0.431 75 E N -0.787 119.337 120.200 -0.127 0.000 2.077 75 E HA -0.284 4.066 4.350 -0.000 0.000 0.193 75 E C 2.144 178.717 176.600 -0.045 0.000 0.989 75 E CA 1.400 57.761 56.400 -0.065 0.000 0.800 75 E CB -0.073 29.598 29.700 -0.048 0.000 0.746 75 E HN 0.274 nan 8.360 nan 0.000 0.452 76 K N 0.780 121.128 120.400 -0.085 0.000 2.062 76 K HA -0.024 4.296 4.320 -0.000 0.000 0.205 76 K C 1.919 178.519 176.600 0.001 0.000 1.051 76 K CA 0.680 56.968 56.287 0.002 0.000 0.941 76 K CB -0.004 32.565 32.500 0.115 0.000 0.719 76 K HN 0.031 nan 8.250 nan 0.000 0.440 77 L N -0.317 120.855 121.223 -0.086 0.000 2.156 77 L HA -0.038 4.302 4.340 -0.000 0.000 0.208 77 L C 2.339 179.266 176.870 0.095 0.000 1.095 77 L CA 1.028 55.823 54.840 -0.074 0.000 0.770 77 L CB -0.524 41.413 42.059 -0.203 0.000 0.914 77 L HN 0.177 nan 8.230 nan 0.000 0.439 78 A N 0.342 123.198 122.820 0.060 0.000 1.902 78 A HA -0.165 4.155 4.320 -0.000 0.000 0.217 78 A C 2.554 180.185 177.584 0.078 0.000 1.181 78 A CA 1.738 53.823 52.037 0.080 0.000 0.623 78 A CB -0.646 18.377 19.000 0.039 0.000 0.818 78 A HN 0.381 nan 8.150 nan 0.000 0.443 79 A N -1.506 121.353 122.820 0.065 0.000 1.902 79 A HA -0.094 4.226 4.320 -0.000 0.000 0.217 79 A C 2.141 179.769 177.584 0.072 0.000 1.181 79 A CA 1.657 53.728 52.037 0.058 0.000 0.623 79 A CB -0.799 18.233 19.000 0.054 0.000 0.818 79 A HN 0.748 nan 8.150 nan 0.000 0.443 80 Y N 0.615 120.923 120.300 0.013 0.000 2.145 80 Y HA -0.175 4.375 4.550 0.000 0.000 0.286 80 Y C 2.310 178.260 175.900 0.083 0.000 1.145 80 Y CA 2.040 60.156 58.100 0.027 0.000 1.148 80 Y CB -0.409 38.033 38.460 -0.030 0.000 0.981 80 Y HN 0.050 nan 8.280 nan 0.000 0.507 81 V N 0.794 120.771 119.914 0.105 0.000 2.490 81 V HA -0.312 3.808 4.120 -0.000 0.000 0.250 81 V C 1.763 177.830 176.094 -0.045 0.000 1.061 81 V CA 2.341 64.682 62.300 0.068 0.000 1.064 81 V CB -0.609 31.355 31.823 0.235 0.000 0.670 81 V HN 0.509 nan 8.190 nan 0.000 0.461 82 Q N -0.751 119.034 119.800 -0.026 0.000 2.320 82 Q HA 0.101 4.441 4.340 -0.000 0.000 0.201 82 Q C -0.004 175.960 176.000 -0.060 0.000 0.910 82 Q CA -0.106 55.679 55.803 -0.031 0.000 0.946 82 Q CB 0.208 28.945 28.738 -0.001 0.000 1.062 82 Q HN 0.636 nan 8.270 nan 0.000 0.503 83 E N 1.222 121.351 120.200 -0.118 0.000 2.297 83 E HA -0.204 4.146 4.350 -0.000 0.000 0.228 83 E C -1.054 175.514 176.600 -0.054 0.000 1.213 83 E CA 0.464 56.793 56.400 -0.118 0.000 0.712 83 E CB -1.099 28.536 29.700 -0.108 0.000 1.202 83 E HN 0.466 nan 8.360 nan 0.000 0.376 84 E N 0.251 120.434 120.200 -0.030 0.000 2.156 84 E HA 0.356 4.706 4.350 -0.000 0.000 0.279 84 E C -0.206 176.399 176.600 0.007 0.000 0.965 84 E CA -0.596 55.800 56.400 -0.006 0.000 0.789 84 E CB 1.883 31.585 29.700 0.002 0.000 1.098 84 E HN -0.064 nan 8.360 nan 0.000 0.397 85 V N 4.549 124.467 119.914 0.007 0.000 2.509 85 V HA 0.149 4.269 4.120 -0.000 0.000 0.284 85 V C 0.400 176.504 176.094 0.016 0.000 1.047 85 V CA -0.589 61.720 62.300 0.015 0.000 0.952 85 V CB 1.009 32.838 31.823 0.010 0.000 0.988 85 V HN 0.580 nan 8.190 nan 0.000 0.469 86 L N 0.000 121.236 121.223 0.022 0.000 2.949 86 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 86 L CA 0.000 54.852 54.840 0.019 0.000 0.813 86 L CB 0.000 42.074 42.059 0.024 0.000 0.961 86 L HN 0.000 nan 8.230 nan 0.000 0.502