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 3dyr_1_B DATA FIRST_RESID 3 DATA SEQUENCE DKIIHLTDDS FDTDVLKADG AILVDFWAEW CGPCKMIAPI LDEIADEYQG DATA SEQUENCE KLTVAKLNID QNPGTAPKYG IRGTPTLLLF KNGEVAATKV GALSKGQLKE DATA SEQUENCE FLDANLA 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 3 D HA 0.000 nan 4.640 nan 0.000 0.175 3 D C 0.000 176.290 176.300 -0.018 0.000 2.045 3 D CA 0.000 53.989 54.000 -0.018 0.000 0.868 3 D CB 0.000 40.792 40.800 -0.013 0.000 0.688 4 K N 0.078 120.467 120.400 -0.018 0.000 2.379 4 K HA 0.369 4.689 4.320 0.000 0.000 0.194 4 K C 0.588 177.175 176.600 -0.022 0.000 1.031 4 K CA -0.006 56.272 56.287 -0.015 0.000 1.037 4 K CB 0.961 33.457 32.500 -0.007 0.000 0.824 4 K HN 0.464 nan 8.250 nan 0.000 0.516 5 I N 2.737 123.288 120.570 -0.031 0.000 2.471 5 I HA 0.071 4.241 4.170 0.000 0.000 0.286 5 I C 0.168 176.264 176.117 -0.035 0.000 1.079 5 I CA -0.325 60.951 61.300 -0.040 0.000 1.398 5 I CB 0.576 38.540 38.000 -0.060 0.000 1.403 5 I HN -0.052 nan 8.210 nan 0.000 0.530 6 I N 5.341 125.888 120.570 -0.037 0.000 2.416 6 I HA 0.195 4.365 4.170 0.000 0.000 0.288 6 I C 0.960 177.064 176.117 -0.021 0.000 1.051 6 I CA -0.196 61.084 61.300 -0.034 0.000 1.375 6 I CB 0.314 38.283 38.000 -0.052 0.000 1.407 6 I HN 0.668 nan 8.210 nan 0.000 0.516 7 H N 6.901 125.970 119.070 -0.002 0.000 2.562 7 H HA 0.730 5.286 4.556 0.000 0.000 0.314 7 H C -0.643 174.702 175.328 0.028 0.000 1.079 7 H CA -0.694 55.371 56.048 0.029 0.000 1.349 7 H CB 0.740 30.529 29.762 0.045 0.000 1.432 7 H HN 0.590 nan 8.280 nan 0.000 0.479 8 L N 2.635 123.887 121.223 0.048 0.000 2.334 8 L HA 0.755 5.095 4.340 0.000 0.000 0.270 8 L C 0.722 177.638 176.870 0.077 0.000 1.018 8 L CA -0.860 54.018 54.840 0.062 0.000 0.811 8 L CB 2.532 44.651 42.059 0.100 0.000 1.271 8 L HN 0.932 nan 8.230 nan 0.000 0.443 9 T N -4.725 109.884 114.554 0.092 0.000 2.883 9 T HA 0.268 4.618 4.350 0.000 0.000 0.296 9 T C 0.218 174.981 174.700 0.105 0.000 1.117 9 T CA -0.763 61.382 62.100 0.074 0.000 1.006 9 T CB 1.830 70.729 68.868 0.051 0.000 1.191 9 T HN 0.429 nan 8.240 nan 0.000 0.508 10 D N 0.958 121.399 120.400 0.067 0.000 2.133 10 D HA -0.147 4.493 4.640 0.000 0.000 0.195 10 D C 1.735 178.098 176.300 0.105 0.000 0.997 10 D CA 1.882 55.922 54.000 0.066 0.000 0.840 10 D CB -0.060 40.757 40.800 0.029 0.000 0.947 10 D HN 0.859 nan 8.370 nan 0.000 0.452 11 D N -0.398 120.051 120.400 0.081 0.000 2.349 11 D HA -0.051 4.589 4.640 0.000 0.000 0.215 11 D C 1.571 177.919 176.300 0.080 0.000 1.016 11 D CA 0.552 54.597 54.000 0.075 0.000 0.870 11 D CB 0.029 40.858 40.800 0.047 0.000 0.917 11 D HN 0.187 nan 8.370 nan 0.000 0.524 12 S N -0.758 114.997 115.700 0.092 0.000 2.503 12 S HA -0.004 4.467 4.470 0.000 0.000 0.215 12 S C 1.717 176.356 174.600 0.065 0.000 1.003 12 S CA -0.535 57.700 58.200 0.059 0.000 0.910 12 S CB -0.782 62.441 63.200 0.037 0.000 0.790 12 S HN 0.144 nan 8.310 nan 0.000 0.514 13 F N 3.509 123.447 119.950 -0.019 0.000 2.091 13 F HA -0.119 4.409 4.527 0.000 0.000 0.299 13 F C 1.803 177.572 175.800 -0.051 0.000 1.103 13 F CA 2.119 60.096 58.000 -0.038 0.000 1.228 13 F CB -0.378 38.631 39.000 0.015 0.000 0.984 13 F HN 0.196 nan 8.300 nan 0.000 0.477 14 D N -0.837 119.639 120.400 0.127 0.000 2.178 14 D HA -0.141 4.499 4.640 0.000 0.000 0.201 14 D C 2.222 178.486 176.300 -0.060 0.000 0.980 14 D CA 2.016 56.049 54.000 0.055 0.000 0.842 14 D CB -0.478 40.383 40.800 0.102 0.000 0.948 14 D HN 0.455 nan 8.370 nan 0.000 0.472 15 T N -2.178 112.334 114.554 -0.070 0.000 3.034 15 T HA -0.002 4.348 4.350 0.000 0.000 0.248 15 T C 1.436 176.055 174.700 -0.135 0.000 1.040 15 T CA 0.119 62.171 62.100 -0.081 0.000 1.107 15 T CB 0.117 68.962 68.868 -0.040 0.000 0.932 15 T HN -0.189 nan 8.240 nan 0.000 0.474 16 D N 1.069 121.363 120.400 -0.176 0.000 2.264 16 D HA 0.040 4.680 4.640 0.000 0.000 0.208 16 D C 1.841 177.935 176.300 -0.344 0.000 0.966 16 D CA 0.709 54.578 54.000 -0.218 0.000 0.864 16 D CB 0.361 41.044 40.800 -0.195 0.000 0.933 16 D HN 0.378 nan 8.370 nan 0.000 0.499 17 V N -0.465 119.140 119.914 -0.514 0.000 3.103 17 V HA 0.053 4.173 4.120 0.000 0.000 0.229 17 V C 2.285 178.061 176.094 -0.529 0.000 1.304 17 V CA 0.003 61.874 62.300 -0.714 0.000 1.298 17 V CB 0.181 31.142 31.823 -1.435 0.000 1.093 17 V HN 0.021 nan 8.190 nan 0.000 0.489 18 L N 0.983 121.964 121.223 -0.404 0.000 2.109 18 L HA 0.001 4.342 4.340 0.000 0.000 0.207 18 L C 2.531 179.352 176.870 -0.082 0.000 1.086 18 L CA 1.883 56.631 54.840 -0.153 0.000 0.760 18 L CB -0.636 41.412 42.059 -0.017 0.000 0.910 18 L HN 0.434 nan 8.230 nan 0.000 0.437 19 K N 0.434 120.775 120.400 -0.099 0.000 2.437 19 K HA 0.554 4.875 4.320 0.000 0.000 0.198 19 K C 0.620 177.181 176.600 -0.066 0.000 1.024 19 K CA 0.580 56.832 56.287 -0.058 0.000 1.148 19 K CB -0.446 32.026 32.500 -0.045 0.000 0.860 19 K HN 0.333 nan 8.250 nan 0.000 0.515 20 A N 0.194 122.956 122.820 -0.097 0.000 2.282 20 A HA 0.631 4.951 4.320 0.000 0.000 0.319 20 A C 0.213 177.766 177.584 -0.051 0.000 1.121 20 A CA 0.204 52.190 52.037 -0.086 0.000 0.836 20 A CB 0.266 19.188 19.000 -0.131 0.000 1.146 20 A HN 0.586 nan 8.150 nan 0.000 0.494 21 D N -0.829 119.550 120.400 -0.036 0.000 2.277 21 D HA 0.677 5.317 4.640 0.000 0.000 0.250 21 D C 0.832 177.126 176.300 -0.010 0.000 1.032 21 D CA 0.385 54.376 54.000 -0.016 0.000 0.947 21 D CB 0.949 41.742 40.800 -0.012 0.000 1.159 21 D HN 2.249 nan 8.370 nan 0.000 0.460 22 G N -1.077 107.725 108.800 0.004 0.000 2.525 22 G HA2 0.402 4.362 3.960 0.000 0.000 0.248 22 G HA3 0.402 4.362 3.960 0.000 0.000 0.248 22 G C 0.470 175.383 174.900 0.022 0.000 1.238 22 G CA 0.394 45.500 45.100 0.011 0.000 0.926 22 G HN 2.093 nan 8.290 nan 0.000 0.574 23 A N -0.710 122.125 122.820 0.025 0.000 2.330 23 A HA 0.814 5.134 4.320 0.000 0.000 0.327 23 A C -0.467 177.139 177.584 0.036 0.000 1.155 23 A CA -0.318 51.743 52.037 0.041 0.000 0.803 23 A CB 1.083 20.102 19.000 0.032 0.000 1.208 23 A HN 1.281 nan 8.150 nan 0.000 0.477 24 I N 1.895 122.507 120.570 0.069 0.000 2.466 24 I HA 0.323 4.494 4.170 0.000 0.000 0.289 24 I C -0.683 175.508 176.117 0.124 0.000 1.026 24 I CA -0.286 61.041 61.300 0.044 0.000 1.078 24 I CB 1.961 39.928 38.000 -0.054 0.000 1.249 24 I HN 0.559 nan 8.210 nan 0.000 0.429 25 L N 8.125 129.392 121.223 0.074 0.000 2.259 25 L HA 0.535 4.875 4.340 0.000 0.000 0.288 25 L C -0.724 176.200 176.870 0.091 0.000 1.051 25 L CA -0.198 54.706 54.840 0.108 0.000 0.824 25 L CB 0.869 42.962 42.059 0.056 0.000 1.206 25 L HN 0.354 nan 8.230 nan 0.000 0.429 26 V N 4.291 124.306 119.914 0.169 0.000 2.383 26 V HA 0.260 4.381 4.120 0.000 0.000 0.275 26 V C -0.349 175.779 176.094 0.057 0.000 1.036 26 V CA -0.584 61.761 62.300 0.076 0.000 0.889 26 V CB 1.381 33.278 31.823 0.123 0.000 0.985 26 V HN 0.751 nan 8.190 nan 0.000 0.459 27 D N 4.568 124.958 120.400 -0.016 0.000 2.412 27 D HA 0.324 4.964 4.640 0.000 0.000 0.224 27 D C -0.628 175.718 176.300 0.077 0.000 1.093 27 D CA -0.286 53.750 54.000 0.061 0.000 0.850 27 D CB 0.462 41.270 40.800 0.013 0.000 1.046 27 D HN 0.290 nan 8.370 nan 0.000 0.507 28 F N 5.133 125.173 119.950 0.150 0.000 2.444 28 F HA 0.343 4.870 4.527 0.000 0.000 0.360 28 F C 0.373 176.265 175.800 0.153 0.000 1.106 28 F CA -0.460 57.620 58.000 0.133 0.000 1.170 28 F CB 0.456 39.487 39.000 0.052 0.000 1.113 28 F HN 0.350 nan 8.300 nan 0.000 0.521 29 W N 2.477 123.799 121.300 0.036 0.000 3.060 29 W HA 0.906 5.567 4.660 0.000 0.000 0.346 29 W C -1.901 174.532 176.519 -0.144 0.000 1.194 29 W CA -1.819 55.482 57.345 -0.073 0.000 1.105 29 W CB 1.354 30.763 29.460 -0.086 0.000 1.487 29 W HN 0.619 nan 8.180 nan 0.000 0.592 30 A N 0.515 123.184 122.820 -0.251 0.000 2.589 30 A HA 0.405 4.725 4.320 0.000 0.000 0.296 30 A C 0.036 177.446 177.584 -0.289 0.000 1.062 30 A CA -0.163 51.478 52.037 -0.661 0.000 0.686 30 A CB 1.888 20.301 19.000 -0.978 0.000 1.282 30 A HN 0.688 nan 8.150 nan 0.000 0.404 31 E N 0.848 120.928 120.200 -0.199 0.000 2.152 31 E HA -0.086 4.264 4.350 0.000 0.000 0.192 31 E C 1.399 178.059 176.600 0.101 0.000 0.983 31 E CA 2.245 58.743 56.400 0.164 0.000 0.818 31 E CB -0.019 29.808 29.700 0.212 0.000 0.758 31 E HN 0.768 nan 8.360 nan 0.000 0.467 32 W N -0.295 121.052 121.300 0.078 0.000 3.077 32 W HA 0.190 4.850 4.660 0.000 0.000 0.245 32 W C 0.046 176.604 176.519 0.066 0.000 1.316 32 W CA -0.318 57.061 57.345 0.057 0.000 1.537 32 W CB -1.514 27.962 29.460 0.026 0.000 1.131 32 W HN 0.095 nan 8.180 nan 0.000 0.695 33 C N 3.625 122.725 119.300 -0.334 0.000 2.322 33 C HA 0.594 5.054 4.460 0.000 0.000 0.343 33 C C 2.121 177.076 174.990 -0.059 0.000 1.190 33 C CA 0.374 59.219 59.018 -0.289 0.000 1.704 33 C CB -0.219 27.235 27.740 -0.476 0.000 2.293 33 C HN 0.467 nan 8.230 nan 0.000 0.523 34 G N 6.600 115.407 108.800 0.011 0.000 2.545 34 G HA2 -0.137 3.823 3.960 0.000 0.000 0.217 34 G HA3 -0.137 3.823 3.960 0.000 0.000 0.217 34 G C -0.614 174.286 174.900 0.001 0.000 1.218 34 G CA 1.246 46.360 45.100 0.025 0.000 0.787 34 G HN 0.646 nan 8.290 nan 0.000 0.571 35 P HA -0.008 nan 4.420 nan 0.000 0.221 35 P C 1.793 179.076 177.300 -0.028 0.000 1.145 35 P CA 0.749 63.838 63.100 -0.018 0.000 0.795 35 P CB -0.142 31.546 31.700 -0.020 0.000 0.775 36 C N -0.321 118.964 119.300 -0.025 0.000 2.432 36 C HA -0.119 4.341 4.460 0.000 0.000 0.277 36 C C 2.636 177.588 174.990 -0.063 0.000 1.249 36 C CA 0.805 59.812 59.018 -0.019 0.000 1.725 36 C CB -1.320 26.456 27.740 0.060 0.000 2.028 36 C HN 0.293 nan 8.230 nan 0.000 0.477 37 K N 0.364 120.740 120.400 -0.040 0.000 2.026 37 K HA -0.142 4.178 4.320 0.000 0.000 0.208 37 K C 2.171 178.733 176.600 -0.063 0.000 1.048 37 K CA 1.462 57.714 56.287 -0.058 0.000 0.929 37 K CB -0.211 32.279 32.500 -0.016 0.000 0.713 37 K HN 0.311 nan 8.250 nan 0.000 0.439 38 M N 0.576 120.151 119.600 -0.042 0.000 2.144 38 M HA -0.184 4.296 4.480 0.000 0.000 0.260 38 M C 2.171 178.439 176.300 -0.052 0.000 1.067 38 M CA 1.104 56.381 55.300 -0.038 0.000 1.095 38 M CB -0.602 31.983 32.600 -0.026 0.000 1.365 38 M HN 0.238 nan 8.290 nan 0.000 0.406 39 I N 0.249 120.780 120.570 -0.065 0.000 3.226 39 I HA 0.004 4.174 4.170 0.000 0.000 0.277 39 I C 2.324 178.383 176.117 -0.098 0.000 1.243 39 I CA 0.531 61.788 61.300 -0.072 0.000 1.459 39 I CB -0.941 37.017 38.000 -0.069 0.000 1.093 39 I HN 0.081 nan 8.210 nan 0.000 0.453 40 A N 2.066 124.808 122.820 -0.131 0.000 1.865 40 A HA -0.108 4.212 4.320 0.000 0.000 0.217 40 A C -0.096 177.415 177.584 -0.122 0.000 1.191 40 A CA 1.759 53.692 52.037 -0.173 0.000 0.623 40 A CB -2.065 16.795 19.000 -0.233 0.000 0.826 40 A HN 0.298 nan 8.150 nan 0.000 0.444 41 P HA -0.053 nan 4.420 nan 0.000 0.220 41 P C 1.204 178.476 177.300 -0.048 0.000 1.148 41 P CA 0.796 63.858 63.100 -0.063 0.000 0.803 41 P CB -0.068 31.603 31.700 -0.049 0.000 0.782 42 I N -1.536 119.006 120.570 -0.048 0.000 2.406 42 I HA -0.156 4.014 4.170 0.000 0.000 0.249 42 I C 2.119 178.215 176.117 -0.035 0.000 1.122 42 I CA 1.001 62.282 61.300 -0.031 0.000 1.431 42 I CB -0.514 37.469 38.000 -0.029 0.000 1.087 42 I HN -0.147 nan 8.210 nan 0.000 0.424 43 L N 0.175 121.362 121.223 -0.060 0.000 2.131 43 L HA -0.221 4.119 4.340 0.000 0.000 0.210 43 L C 1.999 178.838 176.870 -0.052 0.000 1.092 43 L CA 1.045 55.846 54.840 -0.065 0.000 0.759 43 L CB -0.668 41.334 42.059 -0.095 0.000 0.903 43 L HN 0.220 nan 8.230 nan 0.000 0.435 44 D N 0.202 120.567 120.400 -0.057 0.000 2.123 44 D HA -0.190 4.451 4.640 0.000 0.000 0.196 44 D C 2.155 178.447 176.300 -0.014 0.000 0.992 44 D CA 1.250 55.224 54.000 -0.043 0.000 0.833 44 D CB 0.066 40.836 40.800 -0.049 0.000 0.954 44 D HN 0.399 nan 8.370 nan 0.000 0.455 45 E N -0.289 119.910 120.200 -0.003 0.000 2.076 45 E HA -0.064 4.286 4.350 0.000 0.000 0.190 45 E C 2.132 178.771 176.600 0.065 0.000 0.979 45 E CA 0.158 56.572 56.400 0.024 0.000 0.807 45 E CB 0.158 29.873 29.700 0.024 0.000 0.761 45 E HN 0.158 nan 8.360 nan 0.000 0.454 46 I N 1.379 121.986 120.570 0.060 0.000 2.264 46 I HA -0.247 3.923 4.170 0.000 0.000 0.248 46 I C 2.388 178.580 176.117 0.125 0.000 1.111 46 I CA 1.252 62.615 61.300 0.105 0.000 1.382 46 I CB -1.322 36.650 38.000 -0.046 0.000 1.060 46 I HN 0.047 nan 8.210 nan 0.000 0.418 47 A N 0.065 122.914 122.820 0.048 0.000 2.015 47 A HA -0.175 4.145 4.320 0.000 0.000 0.219 47 A C 1.920 179.541 177.584 0.062 0.000 1.163 47 A CA 1.643 53.704 52.037 0.040 0.000 0.646 47 A CB -0.376 18.624 19.000 -0.000 0.000 0.806 47 A HN 0.368 nan 8.150 nan 0.000 0.448 48 D N -0.647 119.790 120.400 0.061 0.000 2.216 48 D HA -0.025 4.615 4.640 0.000 0.000 0.208 48 D C 1.828 178.163 176.300 0.059 0.000 0.960 48 D CA 0.841 54.868 54.000 0.045 0.000 0.861 48 D CB -0.288 40.526 40.800 0.024 0.000 0.985 48 D HN 0.576 nan 8.370 nan 0.000 0.493 49 E N -0.441 119.821 120.200 0.103 0.000 2.152 49 E HA -0.115 4.236 4.350 0.000 0.000 0.192 49 E C 0.606 177.204 176.600 -0.003 0.000 0.983 49 E CA 0.638 57.074 56.400 0.060 0.000 0.818 49 E CB 0.116 29.879 29.700 0.105 0.000 0.758 49 E HN 0.338 nan 8.360 nan 0.000 0.467 50 Y N 0.170 120.468 120.300 -0.003 0.000 2.658 50 Y HA 0.164 4.714 4.550 0.000 0.000 0.276 50 Y C 0.840 176.737 175.900 -0.005 0.000 1.167 50 Y CA -0.196 57.903 58.100 -0.002 0.000 1.230 50 Y CB -0.075 38.387 38.460 0.003 0.000 1.144 50 Y HN -0.087 nan 8.280 nan 0.000 0.529 51 Q N 0.569 120.426 119.800 0.095 0.000 2.286 51 Q HA 0.414 4.754 4.340 0.000 0.000 0.290 51 Q C 1.438 177.458 176.000 0.034 0.000 1.049 51 Q CA 0.664 56.500 55.803 0.054 0.000 0.923 51 Q CB -0.323 28.432 28.738 0.027 0.000 1.183 51 Q HN 0.990 nan 8.270 nan 0.000 0.383 52 G N -0.398 108.421 108.800 0.032 0.000 2.176 52 G HA2 -0.077 3.883 3.960 0.000 0.000 0.253 52 G HA3 -0.077 3.883 3.960 0.000 0.000 0.253 52 G C 0.916 175.833 174.900 0.029 0.000 0.979 52 G CA 1.286 46.398 45.100 0.020 0.000 0.641 52 G HN 1.726 nan 8.290 nan 0.000 0.530 53 K N -1.455 118.980 120.400 0.057 0.000 2.412 53 K HA 0.838 5.158 4.320 0.000 0.000 0.201 53 K C 0.607 177.259 176.600 0.086 0.000 1.275 53 K CA 1.373 57.704 56.287 0.074 0.000 0.910 53 K CB 0.430 32.990 32.500 0.101 0.000 1.346 53 K HN 1.405 nan 8.250 nan 0.000 0.490 54 L N 0.801 122.090 121.223 0.111 0.000 2.408 54 L HA 0.640 4.980 4.340 0.000 0.000 0.268 54 L C -0.663 176.232 176.870 0.042 0.000 0.986 54 L CA -0.274 54.605 54.840 0.066 0.000 0.820 54 L CB 2.624 44.706 42.059 0.039 0.000 1.303 54 L HN 0.166 nan 8.230 nan 0.000 0.411 55 T N 3.892 118.454 114.554 0.013 0.000 2.824 55 T HA 0.668 5.018 4.350 0.000 0.000 0.280 55 T C -0.825 173.865 174.700 -0.016 0.000 0.995 55 T CA -0.409 61.689 62.100 -0.004 0.000 1.009 55 T CB 0.869 69.726 68.868 -0.019 0.000 0.955 55 T HN 0.424 nan 8.240 nan 0.000 0.452 56 V N 4.164 124.064 119.914 -0.023 0.000 2.481 56 V HA 0.792 4.913 4.120 0.000 0.000 0.286 56 V C 0.427 176.496 176.094 -0.043 0.000 1.042 56 V CA -0.638 61.643 62.300 -0.032 0.000 0.928 56 V CB 0.997 32.796 31.823 -0.040 0.000 0.986 56 V HN 1.125 nan 8.190 nan 0.000 0.462 57 A N 5.172 127.965 122.820 -0.045 0.000 2.422 57 A HA 0.817 5.138 4.320 0.000 0.000 0.302 57 A C -0.718 176.838 177.584 -0.047 0.000 1.041 57 A CA -0.864 51.141 52.037 -0.054 0.000 0.708 57 A CB 1.495 20.444 19.000 -0.086 0.000 1.257 57 A HN 0.767 nan 8.150 nan 0.000 0.414 58 K N 0.851 121.241 120.400 -0.017 0.000 2.316 58 K HA 0.690 5.010 4.320 0.000 0.000 0.251 58 K C -1.767 174.903 176.600 0.116 0.000 0.934 58 K CA -0.672 55.650 56.287 0.058 0.000 0.802 58 K CB 2.587 35.111 32.500 0.039 0.000 1.171 58 K HN 0.486 nan 8.250 nan 0.000 0.426 59 L N 2.370 123.656 121.223 0.104 0.000 2.404 59 L HA 0.291 4.631 4.340 0.000 0.000 0.272 59 L C -0.892 175.926 176.870 -0.087 0.000 0.980 59 L CA -0.370 54.468 54.840 -0.002 0.000 0.836 59 L CB 1.598 43.534 42.059 -0.204 0.000 1.238 59 L HN 0.592 nan 8.230 nan 0.000 0.408 60 N N 5.239 123.791 118.700 -0.247 0.000 2.401 60 N HA 0.126 4.866 4.740 0.000 0.000 0.255 60 N C 1.277 176.567 175.510 -0.366 0.000 1.110 60 N CA -0.108 52.497 53.050 -0.741 0.000 0.949 60 N CB 0.853 38.882 38.487 -0.763 0.000 1.110 60 N HN 0.838 nan 8.380 nan 0.000 0.490 61 I N 0.498 120.888 120.570 -0.299 0.000 2.676 61 I HA -0.057 4.113 4.170 0.000 0.000 0.259 61 I C 0.751 176.827 176.117 -0.068 0.000 1.194 61 I CA 0.644 61.892 61.300 -0.087 0.000 1.473 61 I CB -0.046 37.959 38.000 0.007 0.000 1.096 61 I HN 0.221 nan 8.210 nan 0.000 0.443 62 D N 1.537 121.867 120.400 -0.116 0.000 2.178 62 D HA -0.151 4.490 4.640 0.000 0.000 0.201 62 D C 2.229 178.504 176.300 -0.043 0.000 0.980 62 D CA 1.295 55.280 54.000 -0.025 0.000 0.842 62 D CB -0.076 40.725 40.800 0.001 0.000 0.948 62 D HN 0.585 nan 8.370 nan 0.000 0.472 63 Q N -0.579 119.168 119.800 -0.088 0.000 2.376 63 Q HA 0.128 4.468 4.340 0.000 0.000 0.206 63 Q C -0.053 175.928 176.000 -0.032 0.000 0.921 63 Q CA 0.340 56.111 55.803 -0.054 0.000 0.911 63 Q CB 0.621 29.322 28.738 -0.062 0.000 1.032 63 Q HN 0.159 nan 8.270 nan 0.000 0.510 64 N N 1.602 120.280 118.700 -0.036 0.000 2.776 64 N HA 0.155 4.895 4.740 0.000 0.000 0.245 64 N C -2.276 173.236 175.510 0.002 0.000 1.121 64 N CA -1.003 52.041 53.050 -0.011 0.000 0.852 64 N CB 1.621 40.104 38.487 -0.008 0.000 1.142 64 N HN 0.059 nan 8.380 nan 0.000 0.514 65 P HA 0.038 nan 4.420 nan 0.000 0.231 65 P C 1.280 178.581 177.300 0.001 0.000 1.168 65 P CA 0.532 63.635 63.100 0.005 0.000 0.779 65 P CB 0.497 32.197 31.700 0.001 0.000 0.844 66 G N 0.015 108.813 108.800 -0.003 0.000 2.408 66 G HA2 -0.122 3.839 3.960 0.000 0.000 0.215 66 G HA3 -0.122 3.839 3.960 0.000 0.000 0.215 66 G C 1.362 176.243 174.900 -0.032 0.000 1.156 66 G CA 0.960 46.051 45.100 -0.015 0.000 0.793 66 G HN 0.183 nan 8.290 nan 0.000 0.535 67 T N 1.783 116.319 114.554 -0.030 0.000 2.770 67 T HA 0.127 4.477 4.350 0.000 0.000 0.258 67 T C 2.860 177.587 174.700 0.044 0.000 1.039 67 T CA 1.254 63.317 62.100 -0.061 0.000 1.143 67 T CB -0.446 68.273 68.868 -0.249 0.000 0.866 67 T HN 0.306 nan 8.240 nan 0.000 0.428 68 A N 2.488 125.355 122.820 0.079 0.000 1.917 68 A HA -0.074 4.246 4.320 0.000 0.000 0.219 68 A C 0.136 177.672 177.584 -0.079 0.000 1.182 68 A CA 1.509 53.504 52.037 -0.069 0.000 0.633 68 A CB -1.733 17.207 19.000 -0.101 0.000 0.819 68 A HN 0.383 nan 8.150 nan 0.000 0.448 69 P HA -0.106 nan 4.420 nan 0.000 0.219 69 P C 1.668 178.889 177.300 -0.131 0.000 1.146 69 P CA 2.343 65.395 63.100 -0.081 0.000 0.808 69 P CB -0.180 31.483 31.700 -0.062 0.000 0.779 70 K N -0.882 119.392 120.400 -0.210 0.000 2.147 70 K HA -0.145 4.176 4.320 0.000 0.000 0.205 70 K C 1.460 177.747 176.600 -0.521 0.000 1.049 70 K CA 1.552 57.583 56.287 -0.426 0.000 0.936 70 K CB -1.892 30.211 32.500 -0.663 0.000 0.722 70 K HN 0.311 nan 8.250 nan 0.000 0.446 71 Y N -0.538 119.712 120.300 -0.084 0.000 2.636 71 Y HA 0.384 4.934 4.550 0.000 0.000 0.260 71 Y C 1.613 177.440 175.900 -0.122 0.000 1.177 71 Y CA -0.436 57.610 58.100 -0.091 0.000 1.209 71 Y CB 0.255 38.652 38.460 -0.104 0.000 1.166 71 Y HN 0.329 nan 8.280 nan 0.000 0.531 72 G N 1.454 110.236 108.800 -0.030 0.000 2.258 72 G HA2 -0.332 3.628 3.960 0.000 0.000 0.274 72 G HA3 -0.332 3.628 3.960 0.000 0.000 0.274 72 G C 0.062 174.923 174.900 -0.066 0.000 1.021 72 G CA 0.073 45.148 45.100 -0.043 0.000 0.798 72 G HN 0.439 nan 8.290 nan 0.000 0.507 73 I N -0.411 120.088 120.570 -0.120 0.000 2.505 73 I HA 0.310 4.480 4.170 0.000 0.000 0.287 73 I C 1.304 177.347 176.117 -0.123 0.000 1.104 73 I CA 0.076 61.260 61.300 -0.194 0.000 1.387 73 I CB 1.144 38.868 38.000 -0.460 0.000 1.404 73 I HN 0.269 nan 8.210 nan 0.000 0.528 74 R N 5.234 125.688 120.500 -0.078 0.000 2.437 74 R HA 0.258 4.598 4.340 0.000 0.000 0.184 74 R C 0.833 177.125 176.300 -0.013 0.000 0.850 74 R CA 0.391 56.471 56.100 -0.032 0.000 1.073 74 R CB -0.262 30.029 30.300 -0.016 0.000 1.336 74 R HN 0.601 nan 8.270 nan 0.000 0.640 75 G N 0.785 109.571 108.800 -0.023 0.000 2.441 75 G HA2 0.358 4.318 3.960 0.000 0.000 0.243 75 G HA3 0.358 4.318 3.960 0.000 0.000 0.243 75 G C -0.594 174.292 174.900 -0.023 0.000 1.281 75 G CA 0.439 45.530 45.100 -0.014 0.000 0.854 75 G HN 0.395 nan 8.290 nan 0.000 0.560 76 T N 0.417 114.956 114.554 -0.025 0.000 2.876 76 T HA 0.725 5.075 4.350 0.000 0.000 0.289 76 T C -2.749 171.928 174.700 -0.038 0.000 1.014 76 T CA -1.763 60.315 62.100 -0.036 0.000 0.986 76 T CB 2.792 71.591 68.868 -0.117 0.000 1.021 76 T HN 0.401 nan 8.240 nan 0.000 0.458 77 P HA 0.394 nan 4.420 nan 0.000 0.276 77 P C -0.723 176.598 177.300 0.036 0.000 1.244 77 P CA -0.307 62.817 63.100 0.040 0.000 0.801 77 P CB 0.636 32.364 31.700 0.047 0.000 1.006 78 T N 2.198 116.819 114.554 0.111 0.000 2.786 78 T HA 0.415 4.765 4.350 0.000 0.000 0.283 78 T C -0.248 174.569 174.700 0.195 0.000 0.992 78 T CA -0.318 61.833 62.100 0.084 0.000 0.954 78 T CB 0.286 69.150 68.868 -0.007 0.000 0.934 78 T HN 0.087 nan 8.240 nan 0.000 0.440 79 L N 3.945 125.202 121.223 0.056 0.000 2.276 79 L HA 0.540 4.880 4.340 0.000 0.000 0.286 79 L C -0.403 176.532 176.870 0.107 0.000 1.061 79 L CA -0.454 54.429 54.840 0.072 0.000 0.807 79 L CB 0.807 42.816 42.059 -0.082 0.000 1.177 79 L HN 0.439 nan 8.230 nan 0.000 0.429 80 L N 4.642 126.003 121.223 0.230 0.000 2.316 80 L HA 0.525 4.865 4.340 0.000 0.000 0.280 80 L C -0.811 176.125 176.870 0.111 0.000 1.006 80 L CA -0.477 54.446 54.840 0.139 0.000 0.836 80 L CB 1.383 43.570 42.059 0.214 0.000 1.221 80 L HN 0.488 nan 8.230 nan 0.000 0.418 81 L N 5.278 126.532 121.223 0.053 0.000 2.319 81 L HA 0.513 4.853 4.340 0.000 0.000 0.280 81 L C -1.181 175.598 176.870 -0.151 0.000 1.099 81 L CA 0.663 55.539 54.840 0.059 0.000 0.828 81 L CB 0.253 42.351 42.059 0.065 0.000 1.150 81 L HN 0.430 nan 8.230 nan 0.000 0.442 82 F N 3.988 123.947 119.950 0.015 0.000 2.480 82 F HA 0.739 5.266 4.527 0.000 0.000 0.329 82 F C 0.409 176.202 175.800 -0.011 0.000 1.091 82 F CA -0.376 57.625 58.000 0.001 0.000 0.972 82 F CB 1.591 40.578 39.000 -0.022 0.000 1.150 82 F HN 0.418 nan 8.300 nan 0.000 0.467 83 K N 1.567 122.063 120.400 0.160 0.000 2.604 83 K HA 0.464 4.785 4.320 0.000 0.000 0.247 83 K C -0.280 176.374 176.600 0.090 0.000 0.956 83 K CA -0.907 55.432 56.287 0.087 0.000 0.896 83 K CB 0.403 32.922 32.500 0.031 0.000 1.131 83 K HN 0.686 nan 8.250 nan 0.000 0.440 84 N N 1.076 119.820 118.700 0.073 0.000 2.758 84 N HA -0.196 4.544 4.740 0.000 0.000 0.248 84 N C 1.028 176.584 175.510 0.078 0.000 1.076 84 N CA 2.419 55.503 53.050 0.056 0.000 0.696 84 N CB -1.409 37.103 38.487 0.042 0.000 0.979 84 N HN 2.040 nan 8.380 nan 0.000 0.550 85 G N -1.314 107.549 108.800 0.106 0.000 2.199 85 G HA2 -0.315 3.645 3.960 0.000 0.000 0.254 85 G HA3 -0.315 3.645 3.960 0.000 0.000 0.254 85 G C -0.214 174.859 174.900 0.288 0.000 0.982 85 G CA 0.642 45.815 45.100 0.122 0.000 0.632 85 G HN 0.551 nan 8.290 nan 0.000 0.529 86 E N 0.091 120.459 120.200 0.280 0.000 2.199 86 E HA 0.520 4.870 4.350 0.000 0.000 0.269 86 E C 0.549 177.225 176.600 0.126 0.000 0.899 86 E CA -0.746 55.798 56.400 0.240 0.000 0.772 86 E CB 2.500 32.275 29.700 0.126 0.000 1.155 86 E HN 0.492 nan 8.360 nan 0.000 0.408 87 V N 0.812 120.703 119.914 -0.039 0.000 2.617 87 V HA 0.197 4.317 4.120 0.000 0.000 0.304 87 V C 0.654 176.647 176.094 -0.169 0.000 1.040 87 V CA 0.594 62.669 62.300 -0.374 0.000 1.149 87 V CB 0.616 32.279 31.823 -0.267 0.000 0.914 87 V HN 0.923 nan 8.190 nan 0.000 0.487 88 A N 2.998 125.703 122.820 -0.191 0.000 1.964 88 A HA 0.886 5.207 4.320 0.000 0.000 0.198 88 A C 0.919 178.460 177.584 -0.073 0.000 1.599 88 A CA 0.661 52.639 52.037 -0.097 0.000 0.968 88 A CB 0.312 19.261 19.000 -0.085 0.000 1.029 88 A HN 1.804 nan 8.150 nan 0.000 0.508 89 A N -1.802 120.985 122.820 -0.055 0.000 2.599 89 A HA 0.706 5.026 4.320 0.000 0.000 0.290 89 A C -0.643 177.074 177.584 0.222 0.000 1.101 89 A CA 0.280 52.363 52.037 0.076 0.000 0.674 89 A CB 0.781 19.775 19.000 -0.010 0.000 1.277 89 A HN 0.718 nan 8.150 nan 0.000 0.419 90 T N 0.213 114.948 114.554 0.302 0.000 2.894 90 T HA 0.646 4.997 4.350 0.000 0.000 0.309 90 T C -1.811 172.808 174.700 -0.134 0.000 1.208 90 T CA -0.582 61.575 62.100 0.096 0.000 1.016 90 T CB 1.205 70.074 68.868 0.003 0.000 1.192 90 T HN 0.597 nan 8.240 nan 0.000 0.491 91 K N 2.475 122.662 120.400 -0.354 0.000 2.464 91 K HA 0.699 5.020 4.320 0.000 0.000 0.253 91 K C -1.513 174.959 176.600 -0.213 0.000 0.933 91 K CA -0.739 55.303 56.287 -0.408 0.000 0.801 91 K CB 2.495 34.539 32.500 -0.760 0.000 1.271 91 K HN 0.459 nan 8.250 nan 0.000 0.430 92 V N 0.905 120.732 119.914 -0.145 0.000 2.588 92 V HA 0.712 4.833 4.120 0.000 0.000 0.304 92 V C 0.384 176.436 176.094 -0.071 0.000 1.042 92 V CA -0.124 62.124 62.300 -0.087 0.000 0.877 92 V CB 1.276 33.061 31.823 -0.063 0.000 0.996 92 V HN 1.062 nan 8.190 nan 0.000 0.425 93 G N 3.455 112.224 108.800 -0.053 0.000 2.660 93 G HA2 0.287 4.247 3.960 0.000 0.000 0.215 93 G HA3 0.287 4.247 3.960 0.000 0.000 0.215 93 G C 0.059 174.931 174.900 -0.047 0.000 1.345 93 G CA -0.092 44.984 45.100 -0.040 0.000 0.877 93 G HN 1.817 nan 8.290 nan 0.000 0.549 94 A N -0.345 122.454 122.820 -0.034 0.000 2.498 94 A HA 0.694 5.014 4.320 0.000 0.000 0.239 94 A C 0.570 178.128 177.584 -0.043 0.000 1.068 94 A CA 1.215 53.232 52.037 -0.033 0.000 0.766 94 A CB -0.162 18.826 19.000 -0.019 0.000 1.003 94 A HN 2.327 nan 8.150 nan 0.000 0.497 95 L N 0.334 121.529 121.223 -0.046 0.000 2.540 95 L HA 0.821 5.161 4.340 0.000 0.000 0.256 95 L C -0.243 176.607 176.870 -0.034 0.000 1.001 95 L CA -0.654 54.158 54.840 -0.048 0.000 0.843 95 L CB 1.868 43.880 42.059 -0.079 0.000 1.436 95 L HN 0.717 nan 8.230 nan 0.000 0.410 96 S N 0.134 115.821 115.700 -0.022 0.000 2.672 96 S HA 0.353 4.823 4.470 0.000 0.000 0.276 96 S C 0.656 175.253 174.600 -0.004 0.000 1.207 96 S CA -0.272 57.922 58.200 -0.011 0.000 1.002 96 S CB 1.799 64.998 63.200 -0.002 0.000 0.998 96 S HN 0.940 nan 8.310 nan 0.000 0.542 97 K N 0.831 121.233 120.400 0.004 0.000 2.147 97 K HA -0.059 4.261 4.320 0.000 0.000 0.205 97 K C 1.932 178.553 176.600 0.034 0.000 1.049 97 K CA 1.429 57.726 56.287 0.016 0.000 0.936 97 K CB -1.057 31.455 32.500 0.021 0.000 0.722 97 K HN 0.834 nan 8.250 nan 0.000 0.446 98 G N 0.467 109.286 108.800 0.031 0.000 2.394 98 G HA2 -0.237 3.724 3.960 0.000 0.000 0.215 98 G HA3 -0.237 3.724 3.960 0.000 0.000 0.215 98 G C 1.235 176.164 174.900 0.047 0.000 1.165 98 G CA 0.389 45.514 45.100 0.040 0.000 0.784 98 G HN 0.374 nan 8.290 nan 0.000 0.535 99 Q N -0.611 119.209 119.800 0.033 0.000 2.079 99 Q HA -0.016 4.324 4.340 0.000 0.000 0.200 99 Q C 2.441 178.479 176.000 0.063 0.000 0.974 99 Q CA 0.910 56.735 55.803 0.037 0.000 0.840 99 Q CB -0.263 28.477 28.738 0.003 0.000 0.898 99 Q HN 0.394 nan 8.270 nan 0.000 0.430 100 L N 1.411 122.657 121.223 0.038 0.000 1.994 100 L HA -0.179 4.161 4.340 0.000 0.000 0.208 100 L C 1.951 178.889 176.870 0.114 0.000 1.071 100 L CA 1.909 56.782 54.840 0.055 0.000 0.745 100 L CB -0.431 41.629 42.059 0.002 0.000 0.892 100 L HN 0.004 nan 8.230 nan 0.000 0.431 101 K N -0.265 120.193 120.400 0.095 0.000 2.103 101 K HA -0.218 4.102 4.320 0.000 0.000 0.207 101 K C 1.871 178.555 176.600 0.140 0.000 1.048 101 K CA 1.862 58.232 56.287 0.138 0.000 0.930 101 K CB -0.090 32.502 32.500 0.154 0.000 0.716 101 K HN 0.715 nan 8.250 nan 0.000 0.444 102 E N -0.268 120.004 120.200 0.120 0.000 2.216 102 E HA -0.152 4.198 4.350 0.000 0.000 0.192 102 E C 1.929 178.597 176.600 0.114 0.000 0.988 102 E CA 0.468 56.929 56.400 0.101 0.000 0.834 102 E CB -0.430 29.319 29.700 0.081 0.000 0.772 102 E HN 0.287 nan 8.360 nan 0.000 0.479 103 F N 2.294 122.243 119.950 -0.001 0.000 2.146 103 F HA -0.041 4.486 4.527 0.000 0.000 0.298 103 F C 1.883 177.671 175.800 -0.020 0.000 1.096 103 F CA 1.280 59.272 58.000 -0.014 0.000 1.275 103 F CB 0.020 39.004 39.000 -0.026 0.000 1.008 103 F HN -0.094 nan 8.300 nan 0.000 0.480 104 L N -0.021 121.157 121.223 -0.075 0.000 2.072 104 L HA -0.152 4.188 4.340 0.000 0.000 0.205 104 L C 2.121 178.928 176.870 -0.105 0.000 1.079 104 L CA 1.117 55.836 54.840 -0.202 0.000 0.752 104 L CB -0.961 40.984 42.059 -0.191 0.000 0.906 104 L HN 0.044 nan 8.230 nan 0.000 0.436 105 D N 0.875 121.284 120.400 0.014 0.000 2.123 105 D HA -0.162 4.478 4.640 0.000 0.000 0.196 105 D C 2.141 178.426 176.300 -0.025 0.000 0.992 105 D CA 1.652 55.677 54.000 0.043 0.000 0.833 105 D CB -0.046 40.796 40.800 0.071 0.000 0.954 105 D HN 0.313 nan 8.370 nan 0.000 0.455 106 A N -0.035 122.747 122.820 -0.065 0.000 2.235 106 A HA -0.032 4.288 4.320 0.000 0.000 0.208 106 A C 1.639 179.141 177.584 -0.137 0.000 1.172 106 A CA 0.657 52.646 52.037 -0.079 0.000 0.786 106 A CB -0.057 18.907 19.000 -0.060 0.000 0.804 106 A HN 0.118 nan 8.150 nan 0.000 0.479 107 N N -1.334 117.245 118.700 -0.201 0.000 2.193 107 N HA 0.245 4.985 4.740 0.000 0.000 0.210 107 N C 1.001 176.425 175.510 -0.143 0.000 1.215 107 N CA 0.234 53.143 53.050 -0.235 0.000 0.901 107 N CB 0.604 38.812 38.487 -0.465 0.000 1.060 107 N HN 0.411 nan 8.380 nan 0.000 0.508 108 L N -0.305 120.864 121.223 -0.089 0.000 2.577 108 L HA 0.449 4.789 4.340 0.000 0.000 0.225 108 L C 0.762 177.627 176.870 -0.010 0.000 1.053 108 L CA 0.104 54.926 54.840 -0.031 0.000 0.866 108 L CB 0.356 42.427 42.059 0.019 0.000 1.132 108 L HN -0.072 nan 8.230 nan 0.000 0.486 109 A N 0.000 122.814 122.820 -0.009 0.000 2.254 109 A HA 0.000 4.320 4.320 0.000 0.000 0.244 109 A CA 0.000 52.034 52.037 -0.005 0.000 0.836 109 A CB 0.000 19.004 19.000 0.007 0.000 0.831 109 A HN 0.000 nan 8.150 nan 0.000 0.486