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 3ahp_1_F DATA FIRST_RESID 2 DATA SEQUENCE YKPEQLLIFT TCPDADIACR IATALVEAKL AACVQIGQAV ESIYQWDNNI DATA SEQUENCE CQSHEVPMQI KCMTTDYPAI EQLVITMHPY EVPEFIATPI IGGFGPYLQW DATA SEQUENCE IKDNSPS 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 Y HA 0.000 nan 4.550 nan 0.000 0.201 2 Y C 0.000 175.894 175.900 -0.011 0.000 1.272 2 Y CA 0.000 58.092 58.100 -0.013 0.000 1.940 2 Y CB 0.000 38.452 38.460 -0.013 0.000 1.050 3 K N 3.299 123.753 120.400 0.091 0.000 2.307 3 K HA 0.535 4.855 4.320 -0.000 0.000 0.263 3 K C -2.694 173.938 176.600 0.053 0.000 0.973 3 K CA -1.709 54.634 56.287 0.094 0.000 0.846 3 K CB 1.042 33.578 32.500 0.060 0.000 1.100 3 K HN -0.134 nan 8.250 nan 0.000 0.438 4 P HA 0.020 nan 4.420 nan 0.000 0.268 4 P C -0.135 177.176 177.300 0.017 0.000 1.205 4 P CA -0.051 63.069 63.100 0.033 0.000 0.771 4 P CB 1.265 32.983 31.700 0.029 0.000 0.858 5 E N 0.421 120.629 120.200 0.013 0.000 2.106 5 E HA -0.117 4.233 4.350 -0.000 0.000 0.192 5 E C 0.856 177.454 176.600 -0.002 0.000 0.984 5 E CA 1.013 57.415 56.400 0.003 0.000 0.806 5 E CB 0.383 30.081 29.700 -0.002 0.000 0.750 5 E HN 0.599 nan 8.360 nan 0.000 0.458 6 Q N -0.188 119.613 119.800 0.002 0.000 2.552 6 Q HA 0.521 4.861 4.340 -0.000 0.000 0.289 6 Q C -1.057 174.946 176.000 0.005 0.000 1.097 6 Q CA -0.879 54.922 55.803 -0.003 0.000 0.812 6 Q CB 1.617 30.345 28.738 -0.017 0.000 1.460 6 Q HN -0.072 nan 8.270 nan 0.000 0.452 7 L N 0.947 122.169 121.223 -0.001 0.000 2.401 7 L HA 0.448 4.788 4.340 -0.000 0.000 0.266 7 L C -1.492 175.358 176.870 -0.033 0.000 0.991 7 L CA -0.667 54.169 54.840 -0.006 0.000 0.818 7 L CB 2.152 44.218 42.059 0.012 0.000 1.321 7 L HN 0.666 nan 8.230 nan 0.000 0.413 8 L N 4.746 125.939 121.223 -0.050 0.000 2.280 8 L HA 0.579 4.919 4.340 -0.000 0.000 0.287 8 L C -0.751 175.986 176.870 -0.222 0.000 1.023 8 L CA 0.095 54.843 54.840 -0.154 0.000 0.819 8 L CB 0.720 42.707 42.059 -0.121 0.000 1.212 8 L HN 0.399 nan 8.230 nan 0.000 0.420 9 I N 5.223 125.596 120.570 -0.328 0.000 2.354 9 I HA 0.325 4.495 4.170 -0.000 0.000 0.292 9 I C -0.816 175.015 176.117 -0.476 0.000 0.989 9 I CA -0.447 60.648 61.300 -0.341 0.000 1.188 9 I CB 1.071 38.848 38.000 -0.371 0.000 1.342 9 I HN 0.388 nan 8.210 nan 0.000 0.457 10 F N 3.763 123.583 119.950 -0.217 0.000 2.443 10 F HA 0.641 5.168 4.527 -0.000 0.000 0.335 10 F C 0.631 176.334 175.800 -0.161 0.000 1.104 10 F CA -0.438 57.477 58.000 -0.143 0.000 1.013 10 F CB 2.031 40.980 39.000 -0.085 0.000 1.136 10 F HN 0.425 nan 8.300 nan 0.000 0.470 11 T N -1.235 113.379 114.554 0.100 0.000 2.769 11 T HA 0.768 5.118 4.350 -0.000 0.000 0.306 11 T C -0.839 173.939 174.700 0.130 0.000 1.400 11 T CA -0.782 61.390 62.100 0.120 0.000 1.007 11 T CB 1.678 70.671 68.868 0.209 0.000 1.392 11 T HN 0.664 nan 8.240 nan 0.000 0.500 12 T N -0.830 113.806 114.554 0.136 0.000 2.916 12 T HA 0.786 5.136 4.350 -0.000 0.000 0.292 12 T C -0.507 174.312 174.700 0.198 0.000 1.055 12 T CA -0.760 61.419 62.100 0.132 0.000 1.009 12 T CB 1.159 70.092 68.868 0.107 0.000 1.118 12 T HN 0.986 nan 8.240 nan 0.000 0.497 13 C N 1.499 120.865 119.300 0.109 0.000 2.889 13 C HA 0.593 5.053 4.460 -0.000 0.000 0.307 13 C C -1.712 173.244 174.990 -0.057 0.000 1.251 13 C CA -1.463 57.550 59.018 -0.010 0.000 1.593 13 C CB 1.985 29.677 27.740 -0.081 0.000 2.104 13 C HN 0.690 nan 8.230 nan 0.000 0.476 14 P HA 0.036 nan 4.420 nan 0.000 0.236 14 P C -0.512 176.786 177.300 -0.004 0.000 1.172 14 P CA 1.540 64.602 63.100 -0.063 0.000 0.759 14 P CB 0.024 31.639 31.700 -0.141 0.000 0.843 15 D N -3.142 117.241 120.400 -0.028 0.000 2.711 15 D HA 0.322 4.962 4.640 -0.000 0.000 0.204 15 D C 0.415 176.704 176.300 -0.020 0.000 1.257 15 D CA -0.441 53.544 54.000 -0.024 0.000 0.808 15 D CB 0.657 41.419 40.800 -0.064 0.000 1.780 15 D HN -0.210 nan 8.370 nan 0.000 0.537 16 A N 2.860 125.681 122.820 0.002 0.000 1.930 16 A HA -0.100 4.220 4.320 -0.000 0.000 0.217 16 A C 1.561 179.141 177.584 -0.006 0.000 1.175 16 A CA 1.409 53.449 52.037 0.005 0.000 0.627 16 A CB -0.169 18.841 19.000 0.017 0.000 0.815 16 A HN 0.619 nan 8.150 nan 0.000 0.443 17 D N 0.274 120.667 120.400 -0.012 0.000 2.104 17 D HA -0.150 4.490 4.640 -0.000 0.000 0.194 17 D C 1.893 178.173 176.300 -0.034 0.000 0.994 17 D CA 1.283 55.271 54.000 -0.019 0.000 0.830 17 D CB -0.302 40.486 40.800 -0.019 0.000 0.959 17 D HN 0.486 nan 8.370 nan 0.000 0.452 18 I N 0.969 121.505 120.570 -0.057 0.000 2.252 18 I HA -0.218 3.951 4.170 -0.000 0.000 0.245 18 I C 2.488 178.564 176.117 -0.068 0.000 1.102 18 I CA 0.752 61.999 61.300 -0.088 0.000 1.385 18 I CB -0.314 37.588 38.000 -0.163 0.000 1.064 18 I HN -0.085 nan 8.210 nan 0.000 0.414 19 A N 0.086 122.877 122.820 -0.048 0.000 1.883 19 A HA -0.314 4.006 4.320 -0.000 0.000 0.217 19 A C 2.578 180.159 177.584 -0.005 0.000 1.186 19 A CA 2.091 54.119 52.037 -0.015 0.000 0.624 19 A CB -1.413 17.589 19.000 0.003 0.000 0.822 19 A HN 0.580 nan 8.150 nan 0.000 0.444 20 C N -0.841 118.455 119.300 -0.006 0.000 2.413 20 C HA -0.110 4.350 4.460 -0.000 0.000 0.276 20 C C 2.858 177.845 174.990 -0.005 0.000 1.236 20 C CA 1.396 60.413 59.018 -0.001 0.000 1.735 20 C CB -1.356 26.384 27.740 -0.000 0.000 2.031 20 C HN 0.636 nan 8.230 nan 0.000 0.474 21 R N -0.025 120.466 120.500 -0.015 0.000 2.083 21 R HA -0.117 4.223 4.340 -0.000 0.000 0.237 21 R C 2.093 178.383 176.300 -0.015 0.000 1.137 21 R CA 2.070 58.159 56.100 -0.018 0.000 0.951 21 R CB -0.460 29.823 30.300 -0.029 0.000 0.851 21 R HN 0.592 nan 8.270 nan 0.000 0.434 22 I N 0.164 120.725 120.570 -0.016 0.000 2.202 22 I HA -0.260 3.910 4.170 -0.000 0.000 0.242 22 I C 2.605 178.725 176.117 0.004 0.000 1.091 22 I CA 1.098 62.395 61.300 -0.006 0.000 1.368 22 I CB -0.442 37.562 38.000 0.007 0.000 1.058 22 I HN 0.217 nan 8.210 nan 0.000 0.410 23 A N 0.577 123.404 122.820 0.010 0.000 1.869 23 A HA -0.354 3.966 4.320 -0.000 0.000 0.218 23 A C 2.462 180.051 177.584 0.008 0.000 1.203 23 A CA 3.103 55.148 52.037 0.013 0.000 0.638 23 A CB -1.429 17.581 19.000 0.016 0.000 0.831 23 A HN 0.493 nan 8.150 nan 0.000 0.450 24 T N -1.696 112.861 114.554 0.005 0.000 2.951 24 T HA 0.142 4.491 4.350 -0.000 0.000 0.268 24 T C 1.870 176.569 174.700 -0.002 0.000 1.073 24 T CA 1.769 63.872 62.100 0.005 0.000 1.134 24 T CB -0.487 68.385 68.868 0.006 0.000 0.884 24 T HN 0.655 nan 8.240 nan 0.000 0.479 25 A N 1.625 124.441 122.820 -0.007 0.000 1.883 25 A HA 0.083 4.403 4.320 -0.000 0.000 0.217 25 A C 2.309 179.884 177.584 -0.016 0.000 1.186 25 A CA 1.577 53.606 52.037 -0.013 0.000 0.624 25 A CB -1.021 17.968 19.000 -0.018 0.000 0.822 25 A HN 0.489 nan 8.150 nan 0.000 0.444 26 L N -0.012 121.203 121.223 -0.013 0.000 2.042 26 L HA -0.187 4.153 4.340 -0.000 0.000 0.210 26 L C 2.867 179.723 176.870 -0.023 0.000 1.076 26 L CA 2.158 56.987 54.840 -0.018 0.000 0.749 26 L CB -1.005 41.050 42.059 -0.007 0.000 0.893 26 L HN 0.465 nan 8.230 nan 0.000 0.432 27 V N -2.586 117.320 119.914 -0.013 0.000 2.244 27 V HA -0.260 3.860 4.120 -0.000 0.000 0.244 27 V C 2.185 178.270 176.094 -0.014 0.000 1.042 27 V CA 1.690 63.983 62.300 -0.011 0.000 1.006 27 V CB -1.038 30.793 31.823 0.013 0.000 0.641 27 V HN 0.453 nan 8.190 nan 0.000 0.446 28 E N 0.910 121.106 120.200 -0.007 0.000 2.169 28 E HA -0.249 4.100 4.350 -0.000 0.000 0.202 28 E C 2.114 178.704 176.600 -0.017 0.000 1.016 28 E CA 1.901 58.296 56.400 -0.008 0.000 0.817 28 E CB -0.448 29.248 29.700 -0.007 0.000 0.736 28 E HN 0.797 nan 8.360 nan 0.000 0.462 29 A N -0.278 122.526 122.820 -0.025 0.000 2.218 29 A HA 0.041 4.361 4.320 -0.000 0.000 0.209 29 A C 0.927 178.484 177.584 -0.045 0.000 1.168 29 A CA 0.629 52.647 52.037 -0.033 0.000 0.804 29 A CB 0.032 19.012 19.000 -0.035 0.000 0.834 29 A HN 0.212 nan 8.150 nan 0.000 0.482 30 K N -3.066 117.302 120.400 -0.054 0.000 3.407 30 K HA -0.181 4.139 4.320 -0.000 0.000 0.312 30 K C 0.579 177.118 176.600 -0.102 0.000 1.302 30 K CA 0.728 56.965 56.287 -0.083 0.000 0.931 30 K CB -1.503 30.951 32.500 -0.076 0.000 1.257 30 K HN 0.356 nan 8.250 nan 0.000 0.454 31 L N -0.435 120.740 121.223 -0.080 0.000 2.179 31 L HA 0.193 4.533 4.340 -0.000 0.000 0.208 31 L C 0.806 177.622 176.870 -0.089 0.000 1.096 31 L CA 1.901 56.696 54.840 -0.076 0.000 0.779 31 L CB -0.221 41.804 42.059 -0.056 0.000 0.922 31 L HN 0.312 nan 8.230 nan 0.000 0.443 32 A N -2.280 120.485 122.820 -0.092 0.000 2.365 32 A HA 0.694 5.014 4.320 -0.000 0.000 0.318 32 A C 0.869 178.355 177.584 -0.164 0.000 1.091 32 A CA 0.055 52.026 52.037 -0.110 0.000 0.763 32 A CB 1.184 20.148 19.000 -0.059 0.000 1.248 32 A HN 0.151 nan 8.150 nan 0.000 0.442 33 A N 0.548 123.204 122.820 -0.272 0.000 1.970 33 A HA 0.306 4.626 4.320 -0.000 0.000 0.216 33 A C 0.940 178.447 177.584 -0.128 0.000 1.170 33 A CA 1.429 53.187 52.037 -0.464 0.000 0.645 33 A CB -0.453 17.923 19.000 -1.040 0.000 0.816 33 A HN 1.488 nan 8.150 nan 0.000 0.447 34 C N -0.945 118.349 119.300 -0.010 0.000 2.782 34 C HA 0.615 5.075 4.460 -0.000 0.000 0.328 34 C C -1.207 173.817 174.990 0.056 0.000 1.145 34 C CA -0.691 58.400 59.018 0.121 0.000 1.358 34 C CB 0.948 28.851 27.740 0.271 0.000 1.841 34 C HN 0.263 nan 8.230 nan 0.000 0.477 35 V N 5.363 125.308 119.914 0.051 0.000 2.555 35 V HA 0.554 4.673 4.120 -0.000 0.000 0.302 35 V C -0.321 175.792 176.094 0.032 0.000 1.038 35 V CA -0.364 61.951 62.300 0.025 0.000 0.887 35 V CB 1.684 33.517 31.823 0.017 0.000 0.991 35 V HN 0.867 nan 8.190 nan 0.000 0.434 36 Q N 3.784 123.592 119.800 0.013 0.000 2.322 36 Q HA 0.658 4.998 4.340 -0.000 0.000 0.265 36 Q C -1.568 174.442 176.000 0.017 0.000 0.985 36 Q CA -0.571 55.242 55.803 0.018 0.000 0.849 36 Q CB 1.644 30.388 28.738 0.010 0.000 1.274 36 Q HN 0.746 nan 8.270 nan 0.000 0.449 37 I N 3.517 124.101 120.570 0.024 0.000 2.355 37 I HA 0.418 4.588 4.170 -0.000 0.000 0.288 37 I C 0.572 176.707 176.117 0.031 0.000 0.999 37 I CA -0.515 60.802 61.300 0.028 0.000 1.163 37 I CB 1.801 39.816 38.000 0.026 0.000 1.316 37 I HN 0.702 nan 8.210 nan 0.000 0.454 38 G N 4.688 113.510 108.800 0.037 0.000 2.547 38 G HA2 0.384 4.344 3.960 -0.000 0.000 0.291 38 G HA3 0.384 4.344 3.960 -0.000 0.000 0.291 38 G C -0.410 174.511 174.900 0.036 0.000 1.211 38 G CA -0.455 44.667 45.100 0.038 0.000 0.950 38 G HN 0.569 nan 8.290 nan 0.000 0.504 39 Q N -0.693 119.127 119.800 0.034 0.000 2.471 39 Q HA 0.429 4.769 4.340 -0.000 0.000 0.223 39 Q C 0.651 176.674 176.000 0.038 0.000 1.045 39 Q CA -0.341 55.484 55.803 0.037 0.000 0.956 39 Q CB 0.794 29.553 28.738 0.035 0.000 1.249 39 Q HN 0.661 nan 8.270 nan 0.000 0.549 40 A N 0.865 123.714 122.820 0.049 0.000 2.531 40 A HA 0.283 4.603 4.320 -0.000 0.000 0.236 40 A C 0.081 177.656 177.584 -0.015 0.000 1.062 40 A CA -0.281 51.781 52.037 0.042 0.000 0.760 40 A CB -0.154 18.912 19.000 0.110 0.000 0.995 40 A HN 0.495 nan 8.150 nan 0.000 0.501 41 V N 0.584 120.464 119.914 -0.056 0.000 2.994 41 V HA 0.793 4.912 4.120 -0.000 0.000 0.318 41 V C -0.228 175.723 176.094 -0.239 0.000 1.085 41 V CA -0.656 61.585 62.300 -0.099 0.000 0.998 41 V CB 1.701 33.505 31.823 -0.032 0.000 1.063 41 V HN 1.021 nan 8.190 nan 0.000 0.447 42 E N 1.553 121.617 120.200 -0.227 0.000 2.134 42 E HA 0.576 4.926 4.350 -0.000 0.000 0.278 42 E C -0.740 175.841 176.600 -0.032 0.000 0.959 42 E CA -0.485 55.788 56.400 -0.212 0.000 0.783 42 E CB 1.607 31.138 29.700 -0.282 0.000 1.095 42 E HN 0.592 nan 8.360 nan 0.000 0.399 43 S N 3.761 119.495 115.700 0.056 0.000 2.457 43 S HA 0.400 4.870 4.470 -0.000 0.000 0.289 43 S C -0.429 174.320 174.600 0.247 0.000 1.163 43 S CA -0.614 57.681 58.200 0.159 0.000 1.078 43 S CB 0.342 63.664 63.200 0.202 0.000 0.987 43 S HN 0.462 nan 8.310 nan 0.000 0.482 44 I N 4.562 125.257 120.570 0.208 0.000 2.362 44 I HA 0.518 4.688 4.170 -0.000 0.000 0.289 44 I C -0.401 175.864 176.117 0.246 0.000 0.994 44 I CA -0.378 61.009 61.300 0.145 0.000 1.158 44 I CB 0.719 38.751 38.000 0.053 0.000 1.315 44 I HN 0.740 nan 8.210 nan 0.000 0.451 45 Y N 3.260 123.588 120.300 0.047 0.000 2.840 45 Y HA 0.759 5.309 4.550 -0.000 0.000 0.324 45 Y C -1.298 174.645 175.900 0.071 0.000 1.378 45 Y CA -1.359 56.773 58.100 0.052 0.000 1.077 45 Y CB 1.009 39.501 38.460 0.053 0.000 1.361 45 Y HN 0.536 nan 8.280 nan 0.000 0.459 46 Q N 1.476 121.381 119.800 0.175 0.000 2.413 46 Q HA 0.481 4.821 4.340 -0.000 0.000 0.276 46 Q C -1.846 174.348 176.000 0.325 0.000 1.099 46 Q CA -0.862 55.008 55.803 0.112 0.000 0.814 46 Q CB 3.651 32.427 28.738 0.064 0.000 1.379 46 Q HN 1.029 nan 8.270 nan 0.000 0.436 47 W N 4.197 125.509 121.300 0.021 0.000 2.861 47 W HA 0.254 4.914 4.660 -0.000 0.000 0.302 47 W C -2.120 174.402 176.519 0.006 0.000 1.068 47 W CA -0.350 57.021 57.345 0.044 0.000 1.161 47 W CB 1.210 30.733 29.460 0.104 0.000 0.981 47 W HN 0.926 nan 8.180 nan 0.000 0.322 48 D N 3.217 123.435 120.400 -0.304 0.000 2.562 48 D HA 0.083 4.723 4.640 -0.000 0.000 0.246 48 D C 0.263 176.530 176.300 -0.055 0.000 1.347 48 D CA 0.183 54.169 54.000 -0.024 0.000 0.800 48 D CB 0.263 41.105 40.800 0.069 0.000 1.111 48 D HN 0.595 nan 8.370 nan 0.000 0.508 49 N N 0.213 118.850 118.700 -0.104 0.000 2.241 49 N HA 0.066 4.806 4.740 -0.000 0.000 0.238 49 N C -0.677 174.794 175.510 -0.064 0.000 1.244 49 N CA -0.205 52.805 53.050 -0.066 0.000 0.880 49 N CB 0.555 38.996 38.487 -0.076 0.000 1.179 49 N HN -0.117 nan 8.380 nan 0.000 0.513 50 N N 0.329 118.987 118.700 -0.071 0.000 2.269 50 N HA 0.380 5.120 4.740 -0.000 0.000 0.304 50 N C -1.413 174.054 175.510 -0.070 0.000 1.072 50 N CA -0.476 52.527 53.050 -0.078 0.000 0.802 50 N CB 1.968 40.388 38.487 -0.112 0.000 1.348 50 N HN 0.026 nan 8.380 nan 0.000 0.484 51 I N 2.144 122.667 120.570 -0.077 0.000 2.308 51 I HA 0.227 4.397 4.170 -0.000 0.000 0.293 51 I C -0.438 175.586 176.117 -0.154 0.000 1.078 51 I CA -0.108 61.135 61.300 -0.096 0.000 1.292 51 I CB -0.434 37.530 38.000 -0.060 0.000 1.423 51 I HN 0.522 nan 8.210 nan 0.000 0.493 52 C N 4.817 123.936 119.300 -0.301 0.000 2.345 52 C HA 0.762 5.222 4.460 -0.000 0.000 0.370 52 C C 0.097 174.832 174.990 -0.426 0.000 1.209 52 C CA -0.429 58.319 59.018 -0.448 0.000 2.133 52 C CB 1.310 28.566 27.740 -0.806 0.000 2.293 52 C HN 0.701 nan 8.230 nan 0.000 0.544 53 Q N 1.395 121.048 119.800 -0.246 0.000 3.782 53 Q HA 0.292 4.632 4.340 -0.000 0.000 0.173 53 Q C -1.050 175.017 176.000 0.112 0.000 0.841 53 Q CA 0.172 55.963 55.803 -0.019 0.000 0.810 53 Q CB 0.405 29.138 28.738 -0.008 0.000 1.481 53 Q HN 0.918 nan 8.270 nan 0.000 0.465 54 S N 1.409 117.241 115.700 0.219 0.000 2.526 54 S HA 0.622 5.092 4.470 -0.000 0.000 0.293 54 S C -0.687 174.074 174.600 0.268 0.000 1.092 54 S CA -0.781 57.588 58.200 0.282 0.000 0.980 54 S CB 1.254 64.662 63.200 0.347 0.000 1.048 54 S HN 0.515 nan 8.310 nan 0.000 0.483 55 H N 1.780 120.927 119.070 0.128 0.000 2.562 55 H HA 0.453 5.009 4.556 -0.000 0.000 0.314 55 H C 0.112 175.502 175.328 0.103 0.000 1.079 55 H CA -0.067 56.042 56.048 0.101 0.000 1.349 55 H CB 0.867 30.673 29.762 0.073 0.000 1.432 55 H HN 0.748 nan 8.280 nan 0.000 0.479 56 E N 1.657 121.919 120.200 0.104 0.000 2.437 56 E HA 0.508 4.858 4.350 -0.000 0.000 0.253 56 E C -1.177 175.460 176.600 0.060 0.000 0.905 56 E CA -1.116 55.340 56.400 0.094 0.000 0.871 56 E CB 2.594 32.354 29.700 0.101 0.000 1.649 56 E HN 0.130 nan 8.360 nan 0.000 0.422 57 V N 2.255 122.203 119.914 0.056 0.000 2.655 57 V HA 0.353 4.473 4.120 -0.000 0.000 0.301 57 V C -2.680 173.448 176.094 0.056 0.000 1.082 57 V CA -1.659 60.670 62.300 0.049 0.000 0.899 57 V CB 2.429 34.276 31.823 0.040 0.000 1.014 57 V HN 0.436 nan 8.190 nan 0.000 0.429 58 P HA 0.547 nan 4.420 nan 0.000 0.287 58 P C -1.162 176.182 177.300 0.074 0.000 1.270 58 P CA -0.723 62.426 63.100 0.081 0.000 0.844 58 P CB 1.613 33.366 31.700 0.087 0.000 1.068 59 M N 1.551 121.199 119.600 0.079 0.000 2.393 59 M HA 0.319 4.799 4.480 -0.000 0.000 0.299 59 M C -0.331 175.950 176.300 -0.032 0.000 1.103 59 M CA -0.410 54.911 55.300 0.034 0.000 0.910 59 M CB 2.958 35.584 32.600 0.042 0.000 1.659 59 M HN 0.265 nan 8.290 nan 0.000 0.445 60 Q N 3.199 122.942 119.800 -0.095 0.000 2.331 60 Q HA 0.632 4.972 4.340 -0.000 0.000 0.267 60 Q C -1.296 174.597 176.000 -0.178 0.000 1.006 60 Q CA -0.415 55.231 55.803 -0.261 0.000 0.818 60 Q CB 2.676 31.246 28.738 -0.281 0.000 1.276 60 Q HN 0.618 nan 8.270 nan 0.000 0.450 61 I N 2.722 123.162 120.570 -0.217 0.000 2.355 61 I HA 0.314 4.484 4.170 -0.000 0.000 0.288 61 I C -0.534 175.508 176.117 -0.125 0.000 0.999 61 I CA -0.886 60.340 61.300 -0.123 0.000 1.163 61 I CB 1.270 39.218 38.000 -0.088 0.000 1.316 61 I HN 0.233 nan 8.210 nan 0.000 0.454 62 K N 5.740 126.102 120.400 -0.064 0.000 2.205 62 K HA 0.628 4.948 4.320 -0.000 0.000 0.279 62 K C -0.678 175.879 176.600 -0.072 0.000 1.027 62 K CA -0.175 56.088 56.287 -0.041 0.000 0.932 62 K CB 1.135 33.665 32.500 0.050 0.000 1.032 62 K HN 0.805 nan 8.250 nan 0.000 0.466 63 C N 0.551 119.810 119.300 -0.068 0.000 3.306 63 C HA 0.546 5.005 4.460 -0.000 0.000 0.335 63 C C -0.947 174.010 174.990 -0.056 0.000 1.382 63 C CA -1.362 57.611 59.018 -0.075 0.000 1.254 63 C CB 0.818 28.536 27.740 -0.037 0.000 1.555 63 C HN 0.548 nan 8.230 nan 0.000 0.463 64 M N 2.442 122.006 119.600 -0.060 0.000 2.217 64 M HA 0.235 4.715 4.480 -0.000 0.000 0.354 64 M C 1.471 177.781 176.300 0.017 0.000 1.225 64 M CA 0.222 55.501 55.300 -0.034 0.000 1.137 64 M CB 0.677 33.246 32.600 -0.051 0.000 1.576 64 M HN 0.991 nan 8.290 nan 0.000 0.461 65 T N 1.201 115.769 114.554 0.024 0.000 2.699 65 T HA -0.157 4.193 4.350 -0.000 0.000 0.268 65 T C 1.684 176.432 174.700 0.080 0.000 1.036 65 T CA 2.334 64.464 62.100 0.052 0.000 1.147 65 T CB -0.142 68.735 68.868 0.015 0.000 0.862 65 T HN 0.852 nan 8.240 nan 0.000 0.446 66 T N 1.049 115.629 114.554 0.043 0.000 3.025 66 T HA -0.121 4.229 4.350 -0.000 0.000 0.270 66 T C 1.038 175.768 174.700 0.051 0.000 1.126 66 T CA 0.995 63.120 62.100 0.042 0.000 1.105 66 T CB -0.396 68.480 68.868 0.013 0.000 0.884 66 T HN 0.232 nan 8.240 nan 0.000 0.522 67 D N -0.476 119.955 120.400 0.052 0.000 2.363 67 D HA 0.120 4.760 4.640 -0.000 0.000 0.214 67 D C 0.930 177.261 176.300 0.052 0.000 1.093 67 D CA -0.121 53.896 54.000 0.028 0.000 0.837 67 D CB -0.032 40.761 40.800 -0.011 0.000 0.948 67 D HN 0.524 nan 8.370 nan 0.000 0.507 68 Y N 2.332 122.641 120.300 0.016 0.000 2.114 68 Y HA -0.083 4.467 4.550 -0.000 0.000 0.284 68 Y C -0.896 175.039 175.900 0.058 0.000 1.143 68 Y CA 1.497 59.628 58.100 0.052 0.000 1.135 68 Y CB -0.992 37.499 38.460 0.053 0.000 0.980 68 Y HN -0.038 nan 8.280 nan 0.000 0.499 69 P HA -0.172 nan 4.420 nan 0.000 0.218 69 P C 1.326 178.529 177.300 -0.163 0.000 1.148 69 P CA 2.374 65.435 63.100 -0.066 0.000 0.822 69 P CB -0.312 31.421 31.700 0.056 0.000 0.784 70 A N -0.524 122.228 122.820 -0.113 0.000 1.873 70 A HA -0.152 4.168 4.320 -0.000 0.000 0.215 70 A C 2.196 179.692 177.584 -0.146 0.000 1.186 70 A CA 1.337 53.310 52.037 -0.106 0.000 0.616 70 A CB -1.552 17.409 19.000 -0.065 0.000 0.823 70 A HN 0.088 nan 8.150 nan 0.000 0.442 71 I N -0.454 120.024 120.570 -0.154 0.000 2.163 71 I HA -0.301 3.868 4.170 -0.000 0.000 0.243 71 I C 2.586 178.559 176.117 -0.240 0.000 1.085 71 I CA 1.927 63.153 61.300 -0.125 0.000 1.347 71 I CB -0.410 37.572 38.000 -0.029 0.000 1.044 71 I HN 0.525 nan 8.210 nan 0.000 0.408 72 E N 0.705 120.636 120.200 -0.448 0.000 2.058 72 E HA -0.339 4.011 4.350 -0.000 0.000 0.194 72 E C 2.185 178.508 176.600 -0.462 0.000 0.997 72 E CA 1.554 57.553 56.400 -0.668 0.000 0.801 72 E CB -0.035 29.263 29.700 -0.670 0.000 0.746 72 E HN 0.309 nan 8.360 nan 0.000 0.450 73 Q N 0.497 120.123 119.800 -0.290 0.000 2.197 73 Q HA -0.178 4.162 4.340 -0.000 0.000 0.211 73 Q C 1.879 177.764 176.000 -0.193 0.000 0.993 73 Q CA 1.669 57.354 55.803 -0.198 0.000 0.883 73 Q CB -0.188 28.471 28.738 -0.132 0.000 0.916 73 Q HN 0.413 nan 8.270 nan 0.000 0.418 74 L N -1.683 119.422 121.223 -0.197 0.000 2.445 74 L HA 0.042 4.382 4.340 -0.000 0.000 0.207 74 L C 1.872 178.667 176.870 -0.126 0.000 1.053 74 L CA 0.421 55.185 54.840 -0.127 0.000 0.841 74 L CB -0.019 41.980 42.059 -0.101 0.000 1.074 74 L HN 0.110 nan 8.230 nan 0.000 0.479 75 V N 0.657 120.463 119.914 -0.181 0.000 2.270 75 V HA -0.288 3.832 4.120 -0.000 0.000 0.245 75 V C 2.418 178.412 176.094 -0.166 0.000 1.043 75 V CA 1.799 64.007 62.300 -0.153 0.000 1.014 75 V CB -0.331 31.384 31.823 -0.179 0.000 0.645 75 V HN 0.285 nan 8.190 nan 0.000 0.447 76 I N 0.348 120.738 120.570 -0.300 0.000 2.226 76 I HA -0.213 3.957 4.170 -0.000 0.000 0.245 76 I C 2.519 178.578 176.117 -0.096 0.000 1.100 76 I CA 1.901 63.068 61.300 -0.222 0.000 1.374 76 I CB -0.734 37.096 38.000 -0.284 0.000 1.057 76 I HN 0.278 nan 8.210 nan 0.000 0.413 77 T N 0.026 114.521 114.554 -0.100 0.000 2.821 77 T HA -0.128 4.222 4.350 -0.000 0.000 0.267 77 T C 1.820 176.498 174.700 -0.036 0.000 1.046 77 T CA 1.319 63.383 62.100 -0.060 0.000 1.139 77 T CB -0.176 68.653 68.868 -0.065 0.000 0.871 77 T HN 0.273 nan 8.240 nan 0.000 0.454 78 M N -0.194 119.384 119.600 -0.038 0.000 2.506 78 M HA 0.096 4.576 4.480 -0.000 0.000 0.260 78 M C 0.709 176.990 176.300 -0.031 0.000 1.104 78 M CA 0.390 55.669 55.300 -0.035 0.000 1.112 78 M CB -0.092 32.484 32.600 -0.040 0.000 1.401 78 M HN 0.236 nan 8.290 nan 0.000 0.473 79 H N 1.999 121.010 119.070 -0.099 0.000 2.767 79 H HA 0.067 4.623 4.556 -0.000 0.000 0.316 79 H C -1.570 173.698 175.328 -0.100 0.000 1.059 79 H CA -1.229 54.747 56.048 -0.120 0.000 1.461 79 H CB 1.038 30.724 29.762 -0.127 0.000 1.475 79 H HN -0.100 nan 8.280 nan 0.000 0.531 80 P HA -0.237 nan 4.420 nan 0.000 0.214 80 P C -0.110 177.316 177.300 0.209 0.000 1.163 80 P CA 1.318 64.386 63.100 -0.053 0.000 0.889 80 P CB 0.050 31.631 31.700 -0.199 0.000 0.790 81 Y N 1.207 121.641 120.300 0.224 0.000 2.511 81 Y HA 0.127 4.677 4.550 -0.000 0.000 0.347 81 Y C 1.450 177.390 175.900 0.068 0.000 1.257 81 Y CA -1.391 56.792 58.100 0.139 0.000 1.469 81 Y CB -0.799 37.738 38.460 0.128 0.000 1.353 81 Y HN 0.167 nan 8.280 nan 0.000 0.617 82 E N -1.553 118.730 120.200 0.139 0.000 2.235 82 E HA 0.614 4.964 4.350 -0.000 0.000 0.265 82 E C -0.812 175.766 176.600 -0.036 0.000 0.940 82 E CA -1.345 55.069 56.400 0.022 0.000 0.819 82 E CB 1.710 31.404 29.700 -0.010 0.000 1.206 82 E HN 0.330 nan 8.360 nan 0.000 0.409 83 V N -1.218 118.653 119.914 -0.072 0.000 5.919 83 V HA -0.178 3.942 4.120 -0.000 0.000 0.195 83 V C -2.185 173.845 176.094 -0.107 0.000 0.690 83 V CA 0.105 62.348 62.300 -0.094 0.000 0.572 83 V CB -2.387 29.372 31.823 -0.107 0.000 0.449 83 V HN 0.746 nan 8.190 nan 0.000 0.430 84 P HA 0.302 nan 4.420 nan 0.000 0.274 84 P C 0.442 177.673 177.300 -0.116 0.000 1.237 84 P CA -0.432 62.484 63.100 -0.306 0.000 0.793 84 P CB 0.506 31.690 31.700 -0.859 0.000 0.977 85 E N 0.907 121.064 120.200 -0.072 0.000 2.757 85 E HA -0.033 4.317 4.350 -0.000 0.000 0.238 85 E C -1.087 175.597 176.600 0.139 0.000 1.057 85 E CA 0.887 57.298 56.400 0.018 0.000 0.952 85 E CB -0.447 29.267 29.700 0.022 0.000 0.934 85 E HN 0.288 nan 8.360 nan 0.000 0.518 86 F N 5.282 125.215 119.950 -0.029 0.000 2.941 86 F HA 0.302 4.829 4.527 -0.000 0.000 0.359 86 F C -0.988 174.855 175.800 0.071 0.000 1.231 86 F CA -0.750 57.261 58.000 0.019 0.000 1.089 86 F CB 0.673 39.665 39.000 -0.014 0.000 1.407 86 F HN 0.254 nan 8.300 nan 0.000 0.538 87 I N 2.391 122.886 120.570 -0.125 0.000 2.769 87 I HA 0.995 5.165 4.170 -0.000 0.000 0.298 87 I C -1.201 174.867 176.117 -0.082 0.000 1.128 87 I CA -0.957 60.319 61.300 -0.039 0.000 1.031 87 I CB 2.063 40.070 38.000 0.012 0.000 1.235 87 I HN 0.499 nan 8.210 nan 0.000 0.423 88 A N 2.932 125.730 122.820 -0.038 0.000 2.350 88 A HA 0.937 5.257 4.320 -0.000 0.000 0.324 88 A C -0.211 177.383 177.584 0.017 0.000 1.118 88 A CA -0.291 51.728 52.037 -0.030 0.000 0.783 88 A CB 1.316 20.271 19.000 -0.075 0.000 1.236 88 A HN 0.941 nan 8.150 nan 0.000 0.457 89 T N -0.150 114.441 114.554 0.063 0.000 2.907 89 T HA 0.809 5.159 4.350 -0.000 0.000 0.292 89 T C -3.197 171.526 174.700 0.038 0.000 1.043 89 T CA -2.107 60.033 62.100 0.067 0.000 1.003 89 T CB 1.866 70.833 68.868 0.164 0.000 1.084 89 T HN 0.394 nan 8.240 nan 0.000 0.483 90 P HA 0.421 nan 4.420 nan 0.000 0.281 90 P C -0.619 176.705 177.300 0.040 0.000 1.252 90 P CA -0.504 62.610 63.100 0.023 0.000 0.778 90 P CB 0.567 32.280 31.700 0.022 0.000 0.895 91 I N 4.323 124.915 120.570 0.036 0.000 2.395 91 I HA 0.204 4.374 4.170 -0.000 0.000 0.289 91 I C 1.670 177.816 176.117 0.049 0.000 1.023 91 I CA -0.040 61.290 61.300 0.049 0.000 1.350 91 I CB 1.185 39.216 38.000 0.052 0.000 1.409 91 I HN 0.350 nan 8.210 nan 0.000 0.507 92 I N 4.051 124.655 120.570 0.056 0.000 4.403 92 I HA 0.366 4.536 4.170 -0.000 0.000 0.331 92 I C 0.612 176.761 176.117 0.054 0.000 1.327 92 I CA 0.295 61.627 61.300 0.053 0.000 1.175 92 I CB 0.734 38.766 38.000 0.053 0.000 1.165 92 I HN 0.758 nan 8.210 nan 0.000 0.413 93 G N -0.228 108.611 108.800 0.064 0.000 2.315 93 G HA2 0.477 4.437 3.960 -0.000 0.000 0.294 93 G HA3 0.477 4.437 3.960 -0.000 0.000 0.294 93 G C -0.808 174.151 174.900 0.099 0.000 1.300 93 G CA 0.009 45.153 45.100 0.072 0.000 0.843 93 G HN 0.438 nan 8.290 nan 0.000 0.527 94 G N -1.868 107.004 108.800 0.119 0.000 2.369 94 G HA2 0.491 4.451 3.960 -0.000 0.000 0.293 94 G HA3 0.491 4.451 3.960 -0.000 0.000 0.293 94 G C -1.315 173.725 174.900 0.233 0.000 1.301 94 G CA -0.110 45.092 45.100 0.171 0.000 0.913 94 G HN 1.742 nan 8.290 nan 0.000 0.540 95 F N 2.597 122.607 119.950 0.101 0.000 2.541 95 F HA 0.497 5.024 4.527 -0.000 0.000 0.378 95 F C 1.620 177.498 175.800 0.129 0.000 1.068 95 F CA 0.701 58.758 58.000 0.096 0.000 1.199 95 F CB 0.991 40.037 39.000 0.076 0.000 1.091 95 F HN 0.851 nan 8.300 nan 0.000 0.555 96 G N 6.429 115.051 108.800 -0.297 0.000 2.599 96 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.219 96 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.219 96 G C -0.819 173.891 174.900 -0.317 0.000 1.193 96 G CA 0.938 45.872 45.100 -0.277 0.000 0.778 96 G HN 0.585 nan 8.290 nan 0.000 0.589 97 P HA -0.090 nan 4.420 nan 0.000 0.218 97 P C 1.325 178.609 177.300 -0.027 0.000 1.149 97 P CA 0.799 63.703 63.100 -0.328 0.000 0.817 97 P CB -0.126 31.293 31.700 -0.468 0.000 0.785 98 Y N -0.670 119.606 120.300 -0.040 0.000 2.352 98 Y HA -0.125 4.425 4.550 -0.000 0.000 0.292 98 Y C 1.781 177.809 175.900 0.213 0.000 1.136 98 Y CA 0.923 59.141 58.100 0.197 0.000 1.227 98 Y CB -0.319 38.297 38.460 0.261 0.000 0.991 98 Y HN -0.186 nan 8.280 nan 0.000 0.545 99 L N -0.243 121.015 121.223 0.058 0.000 2.202 99 L HA -0.067 4.273 4.340 -0.000 0.000 0.205 99 L C 2.288 179.124 176.870 -0.056 0.000 1.083 99 L CA 1.174 56.005 54.840 -0.014 0.000 0.790 99 L CB -1.106 40.977 42.059 0.041 0.000 0.942 99 L HN 0.141 nan 8.230 nan 0.000 0.452 100 Q N -1.186 118.596 119.800 -0.031 0.000 2.077 100 Q HA -0.289 4.051 4.340 -0.000 0.000 0.206 100 Q C 2.051 178.057 176.000 0.009 0.000 0.989 100 Q CA 1.970 57.760 55.803 -0.021 0.000 0.853 100 Q CB -0.727 28.000 28.738 -0.019 0.000 0.907 100 Q HN 0.578 nan 8.270 nan 0.000 0.418 101 W N 0.975 122.185 121.300 -0.151 0.000 2.317 101 W HA -0.192 4.468 4.660 -0.000 0.000 0.318 101 W C 1.974 178.380 176.519 -0.190 0.000 1.227 101 W CA 1.705 58.957 57.345 -0.155 0.000 1.269 101 W CB -0.734 28.633 29.460 -0.155 0.000 1.155 101 W HN 0.139 nan 8.180 nan 0.000 0.484 102 I N 0.663 120.976 120.570 -0.429 0.000 2.185 102 I HA -0.404 3.766 4.170 -0.000 0.000 0.246 102 I C 2.601 178.485 176.117 -0.388 0.000 1.088 102 I CA 2.144 63.102 61.300 -0.570 0.000 1.347 102 I CB -0.730 37.030 38.000 -0.400 0.000 1.041 102 I HN 0.056 nan 8.210 nan 0.000 0.415 103 K N 0.767 121.025 120.400 -0.238 0.000 2.031 103 K HA -0.186 4.134 4.320 -0.000 0.000 0.205 103 K C 1.603 178.111 176.600 -0.153 0.000 1.049 103 K CA 1.704 57.896 56.287 -0.159 0.000 0.939 103 K CB 0.004 32.447 32.500 -0.096 0.000 0.717 103 K HN 0.168 nan 8.250 nan 0.000 0.438 104 D N 0.255 120.573 120.400 -0.136 0.000 2.310 104 D HA -0.121 4.519 4.640 -0.000 0.000 0.212 104 D C 1.401 177.620 176.300 -0.135 0.000 0.965 104 D CA 0.865 54.810 54.000 -0.091 0.000 0.879 104 D CB -0.130 40.659 40.800 -0.018 0.000 0.921 104 D HN 0.323 nan 8.370 nan 0.000 0.510 105 N N -0.169 118.368 118.700 -0.273 0.000 2.368 105 N HA -0.082 4.658 4.740 -0.000 0.000 0.176 105 N C 0.468 175.840 175.510 -0.230 0.000 1.021 105 N CA 0.121 52.985 53.050 -0.311 0.000 0.888 105 N CB 0.293 38.378 38.487 -0.671 0.000 0.995 105 N HN -0.122 nan 8.380 nan 0.000 0.437 106 S N 0.475 116.041 115.700 -0.222 0.000 2.566 106 S HA 0.102 4.572 4.470 -0.000 0.000 0.280 106 S C -2.272 172.268 174.600 -0.101 0.000 1.343 106 S CA -0.992 57.117 58.200 -0.152 0.000 1.036 106 S CB 0.412 63.531 63.200 -0.136 0.000 0.866 106 S HN 0.222 nan 8.310 nan 0.000 0.526 107 P HA 0.335 nan 4.420 nan 0.000 0.219 107 P C -1.014 176.260 177.300 -0.045 0.000 1.832 107 P CA -0.323 62.744 63.100 -0.055 0.000 1.014 107 P CB -0.239 31.432 31.700 -0.048 0.000 1.939 108 S N 0.000 115.673 115.700 -0.046 0.000 2.498 108 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 108 S CA 0.000 58.179 58.200 -0.034 0.000 1.107 108 S CB 0.000 63.181 63.200 -0.033 0.000 0.593 108 S HN 0.000 nan 8.310 nan 0.000 0.517