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 2oi9_1_C DATA FIRST_RESID 1 DATA SEQUENCE EAAVTQSPRN KVAVTGEKVT LScNQTNNHN NMYWYRQDTG HELRLIYYSY DATA SEQUENCE GAGSTEKGDI PDGXYKASRP SQENFSLTLE SATPSQTSVY FcASGGGGXX DATA SEQUENCE XXXXTLYFGA GTRLSVLS 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.633 176.600 0.056 0.000 1.382 1 E CA 0.000 56.436 56.400 0.060 0.000 0.976 1 E CB 0.000 29.754 29.700 0.090 0.000 0.812 2 A N 3.125 125.963 122.820 0.031 0.000 2.460 2 A HA 0.498 4.819 4.320 0.001 0.000 0.258 2 A C 1.329 178.920 177.584 0.012 0.000 1.300 2 A CA 0.788 52.843 52.037 0.029 0.000 0.913 2 A CB 0.100 19.112 19.000 0.021 0.000 1.031 2 A HN 0.537 nan 8.150 nan 0.000 0.512 3 A N -0.510 122.309 122.820 -0.002 0.000 1.968 3 A HA 0.299 4.620 4.320 0.001 0.000 0.217 3 A C 0.770 178.344 177.584 -0.016 0.000 1.169 3 A CA 1.093 53.107 52.037 -0.039 0.000 0.638 3 A CB -0.050 18.889 19.000 -0.101 0.000 0.812 3 A HN 0.424 nan 8.150 nan 0.000 0.446 4 V N 1.611 121.542 119.914 0.028 0.000 2.378 4 V HA 0.475 4.596 4.120 0.001 0.000 0.288 4 V C -0.186 175.948 176.094 0.066 0.000 1.016 4 V CA -0.057 62.272 62.300 0.048 0.000 0.840 4 V CB 1.001 32.871 31.823 0.079 0.000 0.994 4 V HN 0.469 nan 8.190 nan 0.000 0.431 5 T N 2.137 116.724 114.554 0.056 0.000 2.863 5 T HA 0.758 5.108 4.350 0.001 0.000 0.285 5 T C -0.758 173.990 174.700 0.080 0.000 1.009 5 T CA -0.833 61.308 62.100 0.068 0.000 0.989 5 T CB 2.084 70.984 68.868 0.054 0.000 1.004 5 T HN 0.554 nan 8.240 nan 0.000 0.455 6 Q N 0.979 120.839 119.800 0.099 0.000 2.348 6 Q HA 0.731 5.071 4.340 0.001 0.000 0.271 6 Q C -0.941 175.127 176.000 0.113 0.000 1.067 6 Q CA -1.043 54.843 55.803 0.140 0.000 0.839 6 Q CB 2.328 31.178 28.738 0.187 0.000 1.354 6 Q HN 0.744 nan 8.270 nan 0.000 0.447 7 S N 1.512 117.285 115.700 0.122 0.000 2.575 7 S HA 0.584 5.054 4.470 0.001 0.000 0.278 7 S C -2.682 171.949 174.600 0.051 0.000 1.139 7 S CA -1.381 56.863 58.200 0.072 0.000 0.954 7 S CB 1.277 64.512 63.200 0.058 0.000 1.054 7 S HN 0.363 nan 8.310 nan 0.000 0.483 8 P HA 0.382 nan 4.420 nan 0.000 0.276 8 P C 0.271 177.588 177.300 0.029 0.000 1.261 8 P CA -0.462 62.649 63.100 0.019 0.000 0.800 8 P CB 0.838 32.537 31.700 -0.002 0.000 1.066 9 R N 1.140 121.656 120.500 0.027 0.000 2.090 9 R HA 0.077 4.417 4.340 0.001 0.000 0.228 9 R C 0.225 176.534 176.300 0.016 0.000 1.110 9 R CA 1.446 57.562 56.100 0.027 0.000 0.973 9 R CB -0.172 30.145 30.300 0.028 0.000 0.869 9 R HN 0.456 nan 8.270 nan 0.000 0.440 10 N N 0.033 118.740 118.700 0.012 0.000 2.235 10 N HA 0.245 4.985 4.740 0.001 0.000 0.293 10 N C -1.837 173.673 175.510 0.000 0.000 1.083 10 N CA -0.668 52.387 53.050 0.008 0.000 0.801 10 N CB 2.183 40.676 38.487 0.010 0.000 1.559 10 N HN -0.066 nan 8.380 nan 0.000 0.472 11 K N 0.718 121.117 120.400 -0.002 0.000 2.535 11 K HA 0.450 4.770 4.320 0.001 0.000 0.251 11 K C -1.944 174.652 176.600 -0.007 0.000 0.942 11 K CA -0.501 55.778 56.287 -0.013 0.000 0.798 11 K CB 1.463 33.942 32.500 -0.035 0.000 1.267 11 K HN 0.202 nan 8.250 nan 0.000 0.434 12 V N 3.302 123.210 119.914 -0.010 0.000 2.384 12 V HA 0.852 4.972 4.120 0.001 0.000 0.287 12 V C -0.368 175.716 176.094 -0.016 0.000 1.020 12 V CA -0.557 61.739 62.300 -0.007 0.000 0.850 12 V CB 1.075 32.895 31.823 -0.004 0.000 0.987 12 V HN 0.914 nan 8.190 nan 0.000 0.436 13 A N 4.397 127.206 122.820 -0.018 0.000 2.354 13 A HA 0.947 5.268 4.320 0.001 0.000 0.321 13 A C -0.364 177.207 177.584 -0.021 0.000 1.125 13 A CA -0.621 51.400 52.037 -0.027 0.000 0.799 13 A CB 1.971 20.946 19.000 -0.041 0.000 1.293 13 A HN 1.239 nan 8.150 nan 0.000 0.452 14 V N -0.889 119.011 119.914 -0.025 0.000 2.716 14 V HA 0.638 4.758 4.120 0.001 0.000 0.304 14 V C 0.384 176.462 176.094 -0.027 0.000 1.053 14 V CA -0.498 61.789 62.300 -0.021 0.000 0.984 14 V CB 0.763 32.574 31.823 -0.020 0.000 1.021 14 V HN 0.855 nan 8.190 nan 0.000 0.467 15 T N 3.416 117.957 114.554 -0.023 0.000 2.923 15 T HA 0.383 4.733 4.350 0.001 0.000 0.304 15 T C 1.394 176.074 174.700 -0.033 0.000 1.044 15 T CA 1.490 63.574 62.100 -0.027 0.000 1.141 15 T CB 0.213 69.068 68.868 -0.021 0.000 1.023 15 T HN 2.119 nan 8.240 nan 0.000 0.533 16 G N 2.359 111.134 108.800 -0.042 0.000 2.234 16 G HA2 -0.265 3.696 3.960 0.001 0.000 0.260 16 G HA3 -0.265 3.696 3.960 0.001 0.000 0.260 16 G C 0.052 174.922 174.900 -0.049 0.000 0.987 16 G CA 0.400 45.473 45.100 -0.044 0.000 0.625 16 G HN 0.867 nan 8.290 nan 0.000 0.532 17 E N 0.869 121.039 120.200 -0.050 0.000 2.373 17 E HA 0.395 4.745 4.350 0.001 0.000 0.267 17 E C 0.354 176.912 176.600 -0.071 0.000 1.032 17 E CA -0.479 55.889 56.400 -0.054 0.000 0.889 17 E CB 0.332 30.002 29.700 -0.049 0.000 0.984 17 E HN 0.279 nan 8.360 nan 0.000 0.425 18 K N 3.653 124.011 120.400 -0.070 0.000 2.276 18 K HA 0.242 4.562 4.320 0.001 0.000 0.285 18 K C -1.439 175.104 176.600 -0.094 0.000 1.062 18 K CA -0.505 55.731 56.287 -0.085 0.000 0.918 18 K CB 0.826 33.282 32.500 -0.073 0.000 1.055 18 K HN 0.274 nan 8.250 nan 0.000 0.477 19 V N 3.492 123.333 119.914 -0.122 0.000 2.540 19 V HA 0.315 4.435 4.120 0.001 0.000 0.302 19 V C -0.476 175.511 176.094 -0.178 0.000 1.035 19 V CA -0.783 61.433 62.300 -0.140 0.000 0.873 19 V CB 2.066 33.795 31.823 -0.155 0.000 0.992 19 V HN 0.802 nan 8.190 nan 0.000 0.428 20 T N 6.141 120.596 114.554 -0.166 0.000 2.786 20 T HA 0.635 4.986 4.350 0.001 0.000 0.283 20 T C -0.487 174.093 174.700 -0.200 0.000 0.992 20 T CA -0.319 61.666 62.100 -0.191 0.000 0.954 20 T CB 0.876 69.666 68.868 -0.131 0.000 0.934 20 T HN 0.366 nan 8.240 nan 0.000 0.440 21 L N 2.516 123.553 121.223 -0.310 0.000 2.295 21 L HA 0.605 4.945 4.340 0.001 0.000 0.285 21 L C 0.357 177.188 176.870 -0.064 0.000 1.035 21 L CA -0.683 53.996 54.840 -0.267 0.000 0.806 21 L CB 1.521 43.226 42.059 -0.591 0.000 1.214 21 L HN 0.533 nan 8.230 nan 0.000 0.426 22 S N 1.329 117.102 115.700 0.122 0.000 2.501 22 S HA 0.535 5.005 4.470 0.001 0.000 0.301 22 S C -0.966 173.829 174.600 0.325 0.000 1.096 22 S CA -0.537 57.789 58.200 0.210 0.000 1.063 22 S CB 1.864 65.128 63.200 0.107 0.000 1.042 22 S HN 0.706 nan 8.310 nan 0.000 0.494 23 c N 3.607 122.385 118.600 0.298 0.000 2.481 23 c HA 0.707 5.278 4.570 0.001 0.000 0.324 23 c C -0.679 173.483 174.090 0.120 0.000 1.170 23 c CA -0.739 55.688 56.329 0.163 0.000 1.361 23 c CB 0.051 42.552 42.510 -0.016 0.000 1.977 23 c HN 1.005 nan 8.230 nan 0.000 0.459 24 N N 3.313 122.060 118.700 0.079 0.000 2.342 24 N HA 0.673 5.413 4.740 0.001 0.000 0.293 24 N C -0.957 174.572 175.510 0.032 0.000 1.026 24 N CA -0.237 52.847 53.050 0.058 0.000 0.857 24 N CB 1.418 39.935 38.487 0.049 0.000 1.256 24 N HN 0.818 nan 8.380 nan 0.000 0.484 25 Q N 0.255 120.065 119.800 0.017 0.000 2.365 25 Q HA 0.422 4.763 4.340 0.001 0.000 0.269 25 Q C -0.363 175.610 176.000 -0.046 0.000 1.061 25 Q CA -0.873 54.920 55.803 -0.016 0.000 0.816 25 Q CB 1.586 30.315 28.738 -0.015 0.000 1.325 25 Q HN 0.555 nan 8.270 nan 0.000 0.446 26 T N -1.691 112.817 114.554 -0.077 0.000 3.105 26 T HA 0.193 4.544 4.350 0.001 0.000 0.253 26 T C 0.262 174.866 174.700 -0.161 0.000 1.047 26 T CA 0.154 62.199 62.100 -0.092 0.000 0.944 26 T CB -0.436 68.390 68.868 -0.071 0.000 1.016 26 T HN 0.707 nan 8.240 nan 0.000 0.544 27 N N 1.958 120.504 118.700 -0.256 0.000 2.463 27 N HA 0.028 4.768 4.740 0.001 0.000 0.181 27 N C 0.465 175.718 175.510 -0.428 0.000 1.078 27 N CA 0.063 52.823 53.050 -0.484 0.000 0.902 27 N CB -0.134 37.799 38.487 -0.923 0.000 0.970 27 N HN 0.348 nan 8.380 nan 0.000 0.451 28 N N 0.752 119.321 118.700 -0.218 0.000 2.735 28 N HA -0.223 4.517 4.740 0.001 0.000 0.248 28 N C -1.357 174.153 175.510 -0.001 0.000 1.083 28 N CA 0.624 53.619 53.050 -0.093 0.000 0.703 28 N CB -1.902 36.545 38.487 -0.066 0.000 1.005 28 N HN 0.503 nan 8.380 nan 0.000 0.550 29 H N -0.525 118.534 119.070 -0.017 0.000 2.525 29 H HA 0.227 4.784 4.556 0.001 0.000 0.339 29 H C 1.195 176.518 175.328 -0.008 0.000 1.109 29 H CA -0.376 55.675 56.048 0.004 0.000 1.352 29 H CB 0.800 30.581 29.762 0.031 0.000 1.461 29 H HN 0.331 nan 8.280 nan 0.000 0.533 30 N N 1.552 120.330 118.700 0.129 0.000 2.216 30 N HA -0.099 4.642 4.740 0.001 0.000 0.183 30 N C -0.237 175.266 175.510 -0.012 0.000 1.017 30 N CA 0.416 53.495 53.050 0.049 0.000 0.861 30 N CB 0.241 38.761 38.487 0.055 0.000 0.986 30 N HN 0.517 nan 8.380 nan 0.000 0.428 31 N N 1.105 119.800 118.700 -0.009 0.000 2.479 31 N HA 0.293 5.034 4.740 0.001 0.000 0.285 31 N C -0.792 174.579 175.510 -0.233 0.000 1.075 31 N CA 0.353 53.303 53.050 -0.167 0.000 0.967 31 N CB 1.846 40.294 38.487 -0.065 0.000 1.137 31 N HN 0.049 nan 8.380 nan 0.000 0.472 32 M N 1.725 120.973 119.600 -0.585 0.000 2.550 32 M HA 0.428 4.908 4.480 0.001 0.000 0.292 32 M C -1.640 174.317 176.300 -0.572 0.000 1.221 32 M CA -0.686 54.363 55.300 -0.419 0.000 0.873 32 M CB 2.159 34.513 32.600 -0.410 0.000 1.727 32 M HN 0.415 nan 8.290 nan 0.000 0.459 33 Y N -0.604 119.805 120.300 0.181 0.000 2.504 33 Y HA 0.469 5.019 4.550 0.001 0.000 0.344 33 Y C -1.521 174.548 175.900 0.281 0.000 1.023 33 Y CA -0.864 57.429 58.100 0.322 0.000 1.020 33 Y CB 1.491 40.105 38.460 0.258 0.000 1.282 33 Y HN 0.646 nan 8.280 nan 0.000 0.454 34 W N 2.646 124.230 121.300 0.473 0.000 2.471 34 W HA 0.635 5.295 4.660 0.001 0.000 0.318 34 W C -1.328 175.293 176.519 0.171 0.000 1.034 34 W CA -0.539 56.988 57.345 0.302 0.000 1.224 34 W CB 1.202 30.706 29.460 0.072 0.000 1.335 34 W HN 0.414 nan 8.180 nan 0.000 0.452 35 Y N 2.096 122.740 120.300 0.573 0.000 2.598 35 Y HA 0.623 5.174 4.550 0.001 0.000 0.340 35 Y C 0.184 176.261 175.900 0.296 0.000 1.038 35 Y CA -1.452 56.872 58.100 0.373 0.000 1.100 35 Y CB 1.936 40.593 38.460 0.329 0.000 1.281 35 Y HN 0.334 nan 8.280 nan 0.000 0.488 36 R N 1.010 121.658 120.500 0.247 0.000 2.744 36 R HA 0.626 4.966 4.340 0.001 0.000 0.279 36 R C -1.660 174.670 176.300 0.050 0.000 0.977 36 R CA -1.119 54.939 56.100 -0.071 0.000 0.906 36 R CB 2.237 32.230 30.300 -0.512 0.000 1.197 36 R HN 0.689 nan 8.270 nan 0.000 0.463 37 Q N 1.842 121.667 119.800 0.040 0.000 2.290 37 Q HA 0.174 4.514 4.340 0.001 0.000 0.269 37 Q C -0.787 175.212 176.000 -0.002 0.000 1.016 37 Q CA -0.582 55.263 55.803 0.070 0.000 0.754 37 Q CB 1.829 30.669 28.738 0.171 0.000 1.247 37 Q HN 0.748 nan 8.270 nan 0.000 0.451 38 D N 1.618 122.002 120.400 -0.027 0.000 2.110 38 D HA -0.066 4.575 4.640 0.001 0.000 0.202 38 D C 0.850 177.098 176.300 -0.086 0.000 0.975 38 D CA 1.648 55.618 54.000 -0.051 0.000 0.839 38 D CB 0.410 41.191 40.800 -0.032 0.000 0.996 38 D HN 0.654 nan 8.370 nan 0.000 0.464 39 T N -2.775 111.676 114.554 -0.172 0.000 3.483 39 T HA 0.489 4.840 4.350 0.001 0.000 0.258 39 T C 1.047 175.481 174.700 -0.443 0.000 1.013 39 T CA -0.037 61.866 62.100 -0.329 0.000 1.078 39 T CB 0.372 68.957 68.868 -0.473 0.000 1.111 39 T HN 0.207 nan 8.240 nan 0.000 0.538 40 G N 1.299 110.000 108.800 -0.165 0.000 2.258 40 G HA2 -0.278 3.683 3.960 0.001 0.000 0.274 40 G HA3 -0.278 3.683 3.960 0.001 0.000 0.274 40 G C 0.108 175.038 174.900 0.050 0.000 1.021 40 G CA 1.044 46.109 45.100 -0.058 0.000 0.798 40 G HN 0.812 nan 8.290 nan 0.000 0.507 41 H N -0.907 118.144 119.070 -0.031 0.000 3.701 41 H HA 0.465 5.022 4.556 0.001 0.000 0.241 41 H C 0.566 175.856 175.328 -0.063 0.000 1.585 41 H CA -0.562 55.460 56.048 -0.044 0.000 1.538 41 H CB 0.476 30.223 29.762 -0.024 0.000 0.731 41 H HN 0.217 nan 8.280 nan 0.000 0.768 42 E N 1.429 121.703 120.200 0.122 0.000 2.417 42 E HA 0.018 4.369 4.350 0.001 0.000 0.261 42 E C -1.112 175.506 176.600 0.030 0.000 1.000 42 E CA -0.354 56.064 56.400 0.031 0.000 0.919 42 E CB 0.376 30.098 29.700 0.036 0.000 0.955 42 E HN 0.131 nan 8.360 nan 0.000 0.455 43 L N 5.311 126.519 121.223 -0.025 0.000 2.319 43 L HA 0.274 4.615 4.340 0.001 0.000 0.280 43 L C 0.426 177.442 176.870 0.244 0.000 1.099 43 L CA 0.509 55.378 54.840 0.047 0.000 0.828 43 L CB 0.840 42.770 42.059 -0.214 0.000 1.150 43 L HN 0.433 nan 8.230 nan 0.000 0.442 44 R N 2.687 123.371 120.500 0.306 0.000 2.562 44 R HA 0.530 4.870 4.340 0.001 0.000 0.298 44 R C -1.041 175.364 176.300 0.175 0.000 0.961 44 R CA -1.185 55.061 56.100 0.244 0.000 0.881 44 R CB 1.830 32.199 30.300 0.116 0.000 1.159 44 R HN 0.335 nan 8.270 nan 0.000 0.450 45 L N 4.027 125.218 121.223 -0.052 0.000 2.360 45 L HA 0.178 4.519 4.340 0.001 0.000 0.276 45 L C 0.362 177.156 176.870 -0.127 0.000 1.121 45 L CA 0.717 55.322 54.840 -0.392 0.000 0.845 45 L CB 0.490 42.320 42.059 -0.382 0.000 1.143 45 L HN 0.733 nan 8.230 nan 0.000 0.452 46 I N 4.214 124.740 120.570 -0.072 0.000 2.899 46 I HA 0.127 4.298 4.170 0.001 0.000 0.257 46 I C -0.415 175.700 176.117 -0.004 0.000 1.115 46 I CA 0.010 61.287 61.300 -0.039 0.000 1.451 46 I CB 0.154 38.076 38.000 -0.130 0.000 1.251 46 I HN 0.432 nan 8.210 nan 0.000 0.456 47 Y N -0.499 119.881 120.300 0.133 0.000 2.571 47 Y HA 0.463 5.013 4.550 0.001 0.000 0.341 47 Y C -0.952 175.197 175.900 0.416 0.000 1.076 47 Y CA -1.203 57.031 58.100 0.223 0.000 1.029 47 Y CB 2.064 40.637 38.460 0.187 0.000 1.308 47 Y HN 0.049 nan 8.280 nan 0.000 0.461 48 Y N -0.991 119.521 120.300 0.353 0.000 2.655 48 Y HA 0.835 5.386 4.550 0.001 0.000 0.336 48 Y C -1.278 174.486 175.900 -0.226 0.000 1.154 48 Y CA -1.443 56.667 58.100 0.016 0.000 1.055 48 Y CB 1.868 40.184 38.460 -0.239 0.000 1.295 48 Y HN 0.427 nan 8.280 nan 0.000 0.465 49 S N 0.240 115.588 115.700 -0.587 0.000 2.572 49 S HA 0.396 4.866 4.470 0.001 0.000 0.274 49 S C -1.105 173.199 174.600 -0.494 0.000 1.150 49 S CA -0.583 57.224 58.200 -0.654 0.000 0.944 49 S CB 0.488 63.095 63.200 -0.988 0.000 1.071 49 S HN 0.669 nan 8.310 nan 0.000 0.479 50 Y N 3.223 123.417 120.300 -0.176 0.000 2.516 50 Y HA 0.409 4.960 4.550 0.001 0.000 0.291 50 Y C 1.653 177.489 175.900 -0.106 0.000 1.131 50 Y CA 0.875 58.920 58.100 -0.090 0.000 1.281 50 Y CB 0.138 38.581 38.460 -0.028 0.000 1.013 50 Y HN 0.957 nan 8.280 nan 0.000 0.554 51 G N -1.452 107.339 108.800 -0.014 0.000 2.337 51 G HA2 0.400 4.360 3.960 0.001 0.000 0.298 51 G HA3 0.400 4.360 3.960 0.001 0.000 0.298 51 G C -1.317 173.555 174.900 -0.046 0.000 1.335 51 G CA -0.806 44.276 45.100 -0.030 0.000 0.875 51 G HN 0.211 nan 8.290 nan 0.000 0.579 52 A N -0.699 122.103 122.820 -0.029 0.000 2.598 52 A HA 0.525 4.845 4.320 0.001 0.000 0.239 52 A C 1.916 179.499 177.584 -0.001 0.000 1.032 52 A CA 2.463 54.492 52.037 -0.013 0.000 0.760 52 A CB -0.476 18.524 19.000 0.000 0.000 0.946 52 A HN 2.926 nan 8.150 nan 0.000 0.512 53 G N 0.979 109.784 108.800 0.007 0.000 2.176 53 G HA2 -0.156 3.804 3.960 0.001 0.000 0.253 53 G HA3 -0.156 3.804 3.960 0.001 0.000 0.253 53 G C 0.483 175.396 174.900 0.021 0.000 0.979 53 G CA 0.737 45.847 45.100 0.017 0.000 0.641 53 G HN 1.898 nan 8.290 nan 0.000 0.530 54 S N -0.084 115.620 115.700 0.006 0.000 2.451 54 S HA 0.757 5.228 4.470 0.001 0.000 0.301 54 S C -0.289 174.294 174.600 -0.030 0.000 1.116 54 S CA 0.531 58.740 58.200 0.015 0.000 1.093 54 S CB 1.711 64.954 63.200 0.071 0.000 1.017 54 S HN 0.549 nan 8.310 nan 0.000 0.482 55 T N 4.814 119.371 114.554 0.003 0.000 3.011 55 T HA 0.434 4.784 4.350 0.001 0.000 0.303 55 T C -1.737 172.978 174.700 0.024 0.000 0.997 55 T CA -0.714 61.422 62.100 0.061 0.000 1.007 55 T CB 1.178 70.112 68.868 0.109 0.000 1.017 55 T HN 0.603 nan 8.240 nan 0.000 0.443 56 E N 2.528 122.643 120.200 -0.141 0.000 2.234 56 E HA 0.330 4.681 4.350 0.001 0.000 0.266 56 E C -0.604 175.739 176.600 -0.428 0.000 0.877 56 E CA -0.878 55.267 56.400 -0.424 0.000 0.758 56 E CB 2.095 31.078 29.700 -1.195 0.000 1.170 56 E HN 0.463 nan 8.360 nan 0.000 0.415 57 K N 1.149 121.310 120.400 -0.399 0.000 2.448 57 K HA 0.256 4.576 4.320 0.001 0.000 0.278 57 K C 0.765 177.201 176.600 -0.274 0.000 1.009 57 K CA 0.165 56.059 56.287 -0.654 0.000 0.995 57 K CB 0.699 32.987 32.500 -0.353 0.000 0.917 57 K HN 0.612 nan 8.250 nan 0.000 0.481 58 G N 1.658 110.299 108.800 -0.264 0.000 2.829 58 G HA2 -0.036 3.925 3.960 0.001 0.000 0.173 58 G HA3 -0.036 3.925 3.960 0.001 0.000 0.173 58 G C 0.237 175.120 174.900 -0.028 0.000 1.476 58 G CA -0.228 44.874 45.100 0.004 0.000 1.072 58 G HN 0.550 nan 8.290 nan 0.000 0.577 59 D N -0.050 120.341 120.400 -0.014 0.000 2.123 59 D HA -0.060 4.581 4.640 0.001 0.000 0.200 59 D C 1.468 177.772 176.300 0.007 0.000 0.976 59 D CA 1.105 55.106 54.000 0.002 0.000 0.831 59 D CB -0.002 40.806 40.800 0.014 0.000 0.974 59 D HN 0.383 nan 8.370 nan 0.000 0.469 60 I N -2.231 118.343 120.570 0.007 0.000 2.905 60 I HA 0.312 4.483 4.170 0.001 0.000 0.297 60 I C -2.254 173.921 176.117 0.097 0.000 1.358 60 I CA -1.561 59.773 61.300 0.056 0.000 0.975 60 I CB 1.829 39.880 38.000 0.085 0.000 1.857 60 I HN -0.292 nan 8.210 nan 0.000 0.612 61 P HA 0.059 nan 4.420 nan 0.000 0.235 61 P C -0.095 177.382 177.300 0.295 0.000 1.177 61 P CA 0.385 63.532 63.100 0.079 0.000 0.785 61 P CB 0.096 31.666 31.700 -0.215 0.000 0.885 62 D N 1.044 121.559 120.400 0.192 0.000 2.472 62 D HA 0.362 5.003 4.640 0.001 0.000 0.248 62 D C 1.341 177.678 176.300 0.062 0.000 1.174 62 D CA 1.739 55.812 54.000 0.122 0.000 0.883 62 D CB -0.202 40.641 40.800 0.071 0.000 1.149 62 D HN 0.259 nan 8.370 nan 0.000 0.488 66 K N 1.239 121.623 120.400 -0.027 0.000 2.426 66 K HA 0.946 5.267 4.320 0.001 0.000 0.251 66 K C -1.610 174.677 176.600 -0.522 0.000 0.941 66 K CA -0.676 55.461 56.287 -0.251 0.000 0.808 66 K CB 2.218 34.634 32.500 -0.140 0.000 1.265 66 K HN 0.816 nan 8.250 nan 0.000 0.432 67 A N 1.094 123.466 122.820 -0.747 0.000 2.423 67 A HA 0.703 5.024 4.320 0.001 0.000 0.304 67 A C -1.336 176.122 177.584 -0.210 0.000 1.104 67 A CA -0.619 51.065 52.037 -0.589 0.000 0.757 67 A CB 1.951 20.479 19.000 -0.786 0.000 1.313 67 A HN 0.482 nan 8.150 nan 0.000 0.423 68 S N -0.474 115.205 115.700 -0.036 0.000 2.668 68 S HA 0.570 5.041 4.470 0.001 0.000 0.277 68 S C -1.039 173.737 174.600 0.293 0.000 1.170 68 S CA -0.514 57.739 58.200 0.089 0.000 0.994 68 S CB 0.989 64.197 63.200 0.013 0.000 1.051 68 S HN 0.782 nan 8.310 nan 0.000 0.484 69 R N 5.583 126.231 120.500 0.247 0.000 2.505 69 R HA 0.465 4.805 4.340 0.001 0.000 0.284 69 R C -1.921 174.434 176.300 0.092 0.000 1.324 69 R CA -1.976 54.242 56.100 0.197 0.000 1.432 69 R CB 0.706 31.013 30.300 0.011 0.000 1.107 69 R HN 0.412 nan 8.270 nan 0.000 0.587 70 P HA -0.004 nan 4.420 nan 0.000 0.225 70 P C -0.521 176.802 177.300 0.039 0.000 1.156 70 P CA 0.636 63.769 63.100 0.054 0.000 0.787 70 P CB 0.485 32.216 31.700 0.052 0.000 0.802 71 S N -2.407 113.319 115.700 0.043 0.000 2.705 71 S HA 0.315 4.785 4.470 0.001 0.000 0.280 71 S C 0.916 175.526 174.600 0.016 0.000 1.174 71 S CA -0.564 57.651 58.200 0.026 0.000 0.823 71 S CB 1.699 64.916 63.200 0.028 0.000 1.162 71 S HN -0.165 nan 8.310 nan 0.000 0.487 72 Q N 1.152 120.956 119.800 0.007 0.000 2.061 72 Q HA -0.149 4.192 4.340 0.001 0.000 0.204 72 Q C 1.726 177.726 176.000 0.001 0.000 0.984 72 Q CA 2.551 58.352 55.803 -0.003 0.000 0.846 72 Q CB -0.266 28.471 28.738 -0.001 0.000 0.902 72 Q HN 0.790 nan 8.270 nan 0.000 0.421 73 E N -0.572 119.636 120.200 0.013 0.000 2.385 73 E HA 0.003 4.354 4.350 0.001 0.000 0.194 73 E C -0.298 176.334 176.600 0.054 0.000 1.013 73 E CA 0.348 56.760 56.400 0.019 0.000 0.866 73 E CB -0.130 29.577 29.700 0.010 0.000 0.832 73 E HN 0.431 nan 8.360 nan 0.000 0.500 74 N N 0.215 118.963 118.700 0.080 0.000 2.342 74 N HA 0.379 5.120 4.740 0.001 0.000 0.293 74 N C -1.829 173.829 175.510 0.248 0.000 1.026 74 N CA -0.591 52.541 53.050 0.138 0.000 0.857 74 N CB 1.268 39.820 38.487 0.108 0.000 1.256 74 N HN -0.078 nan 8.380 nan 0.000 0.484 75 F N 2.302 122.306 119.950 0.089 0.000 2.671 75 F HA 0.410 4.937 4.527 0.001 0.000 0.332 75 F C -0.609 175.405 175.800 0.358 0.000 1.189 75 F CA -1.166 56.926 58.000 0.153 0.000 0.988 75 F CB 0.867 39.910 39.000 0.070 0.000 1.258 75 F HN 0.436 nan 8.300 nan 0.000 0.471 76 S N 5.842 121.651 115.700 0.181 0.000 2.593 76 S HA 0.857 5.327 4.470 0.001 0.000 0.297 76 S C -1.414 172.998 174.600 -0.314 0.000 1.112 76 S CA -0.698 57.523 58.200 0.036 0.000 1.043 76 S CB 2.191 65.389 63.200 -0.003 0.000 1.054 76 S HN 0.719 nan 8.310 nan 0.000 0.516 77 L N 1.821 122.689 121.223 -0.593 0.000 2.356 77 L HA 0.660 5.000 4.340 0.001 0.000 0.277 77 L C -0.759 175.793 176.870 -0.531 0.000 0.996 77 L CA 0.110 54.437 54.840 -0.855 0.000 0.822 77 L CB 2.115 43.165 42.059 -1.682 0.000 1.256 77 L HN 0.922 nan 8.230 nan 0.000 0.413 78 T N 5.786 120.131 114.554 -0.348 0.000 2.792 78 T HA 0.569 4.920 4.350 0.001 0.000 0.280 78 T C -0.747 173.859 174.700 -0.157 0.000 0.990 78 T CA -0.296 61.665 62.100 -0.232 0.000 0.960 78 T CB 0.975 69.734 68.868 -0.181 0.000 0.939 78 T HN 0.254 nan 8.240 nan 0.000 0.439 79 L N 3.597 124.711 121.223 -0.181 0.000 2.255 79 L HA 0.416 4.756 4.340 0.001 0.000 0.289 79 L C 1.517 178.282 176.870 -0.175 0.000 1.046 79 L CA -0.158 54.551 54.840 -0.218 0.000 0.816 79 L CB 1.018 42.938 42.059 -0.232 0.000 1.197 79 L HN 0.595 nan 8.230 nan 0.000 0.427 80 E N 1.131 121.235 120.200 -0.161 0.000 2.107 80 E HA -0.062 4.288 4.350 0.001 0.000 0.191 80 E C 0.381 176.919 176.600 -0.103 0.000 0.982 80 E CA 0.827 57.158 56.400 -0.115 0.000 0.809 80 E CB 0.339 29.984 29.700 -0.092 0.000 0.756 80 E HN 0.408 nan 8.360 nan 0.000 0.459 81 S N -0.315 115.315 115.700 -0.117 0.000 2.496 81 S HA 0.622 5.092 4.470 0.001 0.000 0.221 81 S C -0.898 173.639 174.600 -0.106 0.000 1.260 81 S CA -0.275 57.868 58.200 -0.094 0.000 1.181 81 S CB 0.254 63.409 63.200 -0.075 0.000 1.136 81 S HN 0.349 nan 8.310 nan 0.000 0.467 82 A N 3.563 126.323 122.820 -0.100 0.000 2.567 82 A HA 0.480 4.801 4.320 0.001 0.000 0.240 82 A C 0.793 178.337 177.584 -0.067 0.000 1.053 82 A CA 0.621 52.603 52.037 -0.092 0.000 0.755 82 A CB -0.283 18.673 19.000 -0.072 0.000 0.978 82 A HN 1.040 nan 8.150 nan 0.000 0.507 83 T N 0.606 115.123 114.554 -0.062 0.000 2.887 83 T HA 0.615 4.965 4.350 0.001 0.000 0.288 83 T C -2.217 172.476 174.700 -0.011 0.000 1.021 83 T CA -1.901 60.176 62.100 -0.037 0.000 1.000 83 T CB 1.909 70.751 68.868 -0.042 0.000 1.034 83 T HN 0.216 nan 8.240 nan 0.000 0.467 84 P HA -0.193 nan 4.420 nan 0.000 0.217 84 P C 1.770 179.085 177.300 0.025 0.000 1.148 84 P CA 1.610 64.717 63.100 0.011 0.000 0.834 84 P CB -0.072 31.631 31.700 0.006 0.000 0.783 85 S N -1.303 114.411 115.700 0.023 0.000 2.507 85 S HA -0.167 4.303 4.470 0.001 0.000 0.235 85 S C 1.637 176.281 174.600 0.074 0.000 0.988 85 S CA 0.836 59.059 58.200 0.039 0.000 0.944 85 S CB -0.985 62.234 63.200 0.031 0.000 0.762 85 S HN 0.298 nan 8.310 nan 0.000 0.526 86 Q N 1.750 121.602 119.800 0.087 0.000 2.320 86 Q HA 0.109 4.449 4.340 0.001 0.000 0.201 86 Q C 0.422 176.563 176.000 0.235 0.000 0.910 86 Q CA 0.346 56.263 55.803 0.190 0.000 0.946 86 Q CB 0.292 29.113 28.738 0.139 0.000 1.062 86 Q HN 0.713 nan 8.270 nan 0.000 0.503 87 T N -0.473 114.161 114.554 0.133 0.000 2.814 87 T HA 0.375 4.726 4.350 0.001 0.000 0.297 87 T C 0.074 174.825 174.700 0.085 0.000 0.956 87 T CA 0.212 62.387 62.100 0.124 0.000 1.123 87 T CB 0.973 69.880 68.868 0.066 0.000 0.902 87 T HN 0.249 nan 8.240 nan 0.000 0.528 88 S N 2.135 117.889 115.700 0.090 0.000 2.654 88 S HA 0.437 4.908 4.470 0.001 0.000 0.267 88 S C -1.242 173.330 174.600 -0.048 0.000 1.151 88 S CA -0.942 57.231 58.200 -0.045 0.000 0.873 88 S CB 0.455 63.551 63.200 -0.174 0.000 1.181 88 S HN 0.832 nan 8.310 nan 0.000 0.489 89 V N 1.896 121.739 119.914 -0.118 0.000 2.394 89 V HA 0.500 4.620 4.120 0.001 0.000 0.282 89 V C -1.318 174.608 176.094 -0.279 0.000 1.031 89 V CA -0.327 61.890 62.300 -0.138 0.000 0.881 89 V CB 0.225 31.985 31.823 -0.104 0.000 0.982 89 V HN 0.733 nan 8.190 nan 0.000 0.451 90 Y N 4.391 124.581 120.300 -0.182 0.000 2.330 90 Y HA 0.633 5.183 4.550 0.001 0.000 0.336 90 Y C -0.257 175.607 175.900 -0.059 0.000 1.036 90 Y CA -0.527 57.592 58.100 0.031 0.000 1.125 90 Y CB 1.350 39.846 38.460 0.060 0.000 1.194 90 Y HN 0.508 nan 8.280 nan 0.000 0.469 91 F N 2.130 122.409 119.950 0.548 0.000 2.507 91 F HA 0.480 5.007 4.527 0.001 0.000 0.325 91 F C -0.158 175.845 175.800 0.340 0.000 1.116 91 F CA -0.894 57.348 58.000 0.404 0.000 0.930 91 F CB 1.231 40.376 39.000 0.241 0.000 1.146 91 F HN 0.430 nan 8.300 nan 0.000 0.447 92 c N 3.333 122.006 118.600 0.122 0.000 2.358 92 c HA 0.948 5.519 4.570 0.001 0.000 0.342 92 c C -0.220 173.919 174.090 0.082 0.000 1.234 92 c CA -0.145 55.981 56.329 -0.339 0.000 1.969 92 c CB -0.306 41.664 42.510 -0.901 0.000 2.346 92 c HN 0.947 nan 8.230 nan 0.000 0.525 93 A N 3.677 126.547 122.820 0.083 0.000 2.498 93 A HA 0.868 5.188 4.320 0.001 0.000 0.298 93 A C -0.438 177.233 177.584 0.145 0.000 1.075 93 A CA -0.160 51.858 52.037 -0.031 0.000 0.714 93 A CB 1.595 20.314 19.000 -0.468 0.000 1.299 93 A HN 1.579 nan 8.150 nan 0.000 0.407 94 S N 0.233 116.017 115.700 0.141 0.000 2.568 94 S HA 0.927 5.398 4.470 0.001 0.000 0.302 94 S C -0.158 174.644 174.600 0.336 0.000 1.082 94 S CA -0.097 58.272 58.200 0.282 0.000 1.009 94 S CB 1.826 65.197 63.200 0.285 0.000 1.069 94 S HN 2.199 nan 8.310 nan 0.000 0.500 95 G N -0.679 108.258 108.800 0.229 0.000 2.742 95 G HA2 0.559 4.519 3.960 0.001 0.000 0.296 95 G HA3 0.559 4.519 3.960 0.001 0.000 0.296 95 G C 0.032 174.713 174.900 -0.364 0.000 1.436 95 G CA -0.359 44.664 45.100 -0.129 0.000 0.928 95 G HN 1.195 nan 8.290 nan 0.000 0.520 96 G N -0.847 107.550 108.800 -0.671 0.000 3.337 96 G HA2 0.610 4.570 3.960 0.001 0.000 0.246 96 G HA3 0.610 4.570 3.960 0.001 0.000 0.246 96 G C 0.760 175.594 174.900 -0.110 0.000 1.131 96 G CA 0.378 45.296 45.100 -0.304 0.000 0.773 96 G HN 1.977 nan 8.290 nan 0.000 0.544 97 G N -1.427 107.318 108.800 -0.091 0.000 2.841 97 G HA2 0.530 4.490 3.960 0.001 0.000 0.684 97 G HA3 0.530 4.490 3.960 0.001 0.000 0.684 97 G C 0.362 175.223 174.900 -0.065 0.000 1.273 97 G CA -0.034 45.044 45.100 -0.038 0.000 0.811 97 G HN 1.998 nan 8.290 nan 0.000 0.631 106 L N 2.862 123.731 121.223 -0.591 0.000 2.325 106 L HA 0.647 4.987 4.340 0.001 0.000 0.279 106 L C -0.879 175.420 176.870 -0.951 0.000 1.054 106 L CA -0.423 53.994 54.840 -0.706 0.000 0.804 106 L CB 0.357 41.919 42.059 -0.828 0.000 1.200 106 L HN 0.634 nan 8.230 nan 0.000 0.436 107 Y N 2.682 122.726 120.300 -0.426 0.000 2.328 107 Y HA 0.531 5.081 4.550 0.001 0.000 0.336 107 Y C -0.480 175.227 175.900 -0.322 0.000 0.960 107 Y CA -0.468 57.489 58.100 -0.238 0.000 1.134 107 Y CB 1.133 39.579 38.460 -0.023 0.000 1.166 107 Y HN 0.303 nan 8.280 nan 0.000 0.464 108 F N 1.083 121.102 119.950 0.115 0.000 2.425 108 F HA 0.664 5.192 4.527 0.001 0.000 0.331 108 F C 1.052 176.936 175.800 0.140 0.000 1.085 108 F CA -0.854 57.201 58.000 0.092 0.000 1.028 108 F CB 1.345 40.335 39.000 -0.016 0.000 1.177 108 F HN 0.598 nan 8.300 nan 0.000 0.487 109 G N 0.274 109.291 108.800 0.362 0.000 2.651 109 G HA2 0.392 4.352 3.960 0.001 0.000 0.260 109 G HA3 0.392 4.352 3.960 0.001 0.000 0.260 109 G C 0.622 175.743 174.900 0.368 0.000 1.216 109 G CA -0.144 45.123 45.100 0.278 0.000 0.913 109 G HN 0.874 nan 8.290 nan 0.000 0.535 110 A N -1.069 121.904 122.820 0.255 0.000 2.167 110 A HA 0.528 4.849 4.320 0.001 0.000 0.214 110 A C 1.445 179.173 177.584 0.240 0.000 1.151 110 A CA 1.490 53.678 52.037 0.252 0.000 0.735 110 A CB -0.815 18.275 19.000 0.151 0.000 0.802 110 A HN 2.536 nan 8.150 nan 0.000 0.467 111 G N -2.655 106.184 108.800 0.065 0.000 2.587 111 G HA2 0.173 4.134 3.960 0.001 0.000 0.686 111 G HA3 0.173 4.134 3.960 0.001 0.000 0.686 111 G C -0.571 174.230 174.900 -0.165 0.000 1.236 111 G CA -0.384 44.465 45.100 -0.419 0.000 0.820 111 G HN 0.595 nan 8.290 nan 0.000 0.645 112 T N 2.014 116.470 114.554 -0.162 0.000 2.847 112 T HA 0.540 4.890 4.350 0.001 0.000 0.291 112 T C 0.412 175.118 174.700 0.010 0.000 0.998 112 T CA -0.669 61.427 62.100 -0.007 0.000 0.967 112 T CB 0.965 69.879 68.868 0.077 0.000 0.954 112 T HN 0.629 nan 8.240 nan 0.000 0.441 113 R N 2.509 123.013 120.500 0.007 0.000 2.248 113 R HA 0.428 4.768 4.340 0.001 0.000 0.328 113 R C -0.746 175.590 176.300 0.060 0.000 1.067 113 R CA -0.736 55.383 56.100 0.032 0.000 0.924 113 R CB 0.517 30.826 30.300 0.016 0.000 1.013 113 R HN 0.304 nan 8.270 nan 0.000 0.454 114 L N 1.950 123.245 121.223 0.119 0.000 2.325 114 L HA 0.364 4.704 4.340 0.001 0.000 0.281 114 L C -0.871 176.054 176.870 0.092 0.000 1.004 114 L CA -0.016 54.885 54.840 0.101 0.000 0.823 114 L CB 2.140 44.274 42.059 0.124 0.000 1.236 114 L HN 0.400 nan 8.230 nan 0.000 0.415 115 S N 4.007 119.735 115.700 0.047 0.000 2.449 115 S HA 0.668 5.138 4.470 0.001 0.000 0.310 115 S C -0.712 173.902 174.600 0.023 0.000 1.096 115 S CA -0.559 57.663 58.200 0.036 0.000 1.095 115 S CB 1.603 64.816 63.200 0.022 0.000 1.007 115 S HN 0.413 nan 8.310 nan 0.000 0.474 116 V N 4.756 124.685 119.914 0.026 0.000 2.347 116 V HA 0.298 4.419 4.120 0.001 0.000 0.280 116 V C -0.340 175.758 176.094 0.006 0.000 1.021 116 V CA -0.873 61.433 62.300 0.009 0.000 0.847 116 V CB 1.007 32.836 31.823 0.009 0.000 0.990 116 V HN 0.635 nan 8.190 nan 0.000 0.444 117 L N 4.475 125.697 121.223 -0.001 0.000 2.455 117 L HA 0.236 4.576 4.340 0.001 0.000 0.272 117 L C 0.920 177.788 176.870 -0.003 0.000 1.174 117 L CA 0.935 55.774 54.840 -0.002 0.000 0.869 117 L CB 0.674 42.731 42.059 -0.005 0.000 1.130 117 L HN 0.722 nan 8.230 nan 0.000 0.474 118 S N 0.000 115.699 115.700 -0.001 0.000 2.498 118 S HA 0.000 4.470 4.470 0.001 0.000 0.327 118 S CA 0.000 58.199 58.200 -0.002 0.000 1.107 118 S CB 0.000 63.200 63.200 0.000 0.000 0.593 118 S HN 0.000 nan 8.310 nan 0.000 0.517