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 1t5k_1_D DATA FIRST_RESID 1 DATA SEQUENCE DKATIPSESP FAAAEVADGA IVVDIAKMKY ETPELHVKVG DTVTWINREA DATA SEQUENCE MPHNVHFVAG VLGEAALKGP MMKKEQAYSL TFTEAGTYDY HCTPHPFMRG DATA SEQUENCE KVVVE 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.275 176.300 -0.042 0.000 2.045 1 D CA 0.000 53.979 54.000 -0.034 0.000 0.868 1 D CB 0.000 40.758 40.800 -0.070 0.000 0.688 2 K N -0.307 120.048 120.400 -0.075 0.000 2.373 2 K HA 0.691 5.011 4.320 -0.000 0.000 0.202 2 K C -0.178 176.266 176.600 -0.260 0.000 1.025 2 K CA -0.069 56.161 56.287 -0.095 0.000 1.115 2 K CB 1.332 33.834 32.500 0.004 0.000 0.858 2 K HN 0.414 nan 8.250 nan 0.000 0.525 3 A N 0.152 122.779 122.820 -0.322 0.000 2.604 3 A HA 0.608 4.928 4.320 -0.000 0.000 0.295 3 A C -0.758 176.627 177.584 -0.332 0.000 1.067 3 A CA -0.800 50.955 52.037 -0.469 0.000 0.683 3 A CB 1.002 19.480 19.000 -0.871 0.000 1.281 3 A HN 0.101 nan 8.150 nan 0.000 0.407 4 T N -1.160 113.207 114.554 -0.311 0.000 2.942 4 T HA 0.782 5.132 4.350 -0.000 0.000 0.289 4 T C -0.475 174.075 174.700 -0.249 0.000 1.044 4 T CA -0.568 61.399 62.100 -0.222 0.000 1.023 4 T CB 1.072 69.845 68.868 -0.158 0.000 1.123 4 T HN 0.550 nan 8.240 nan 0.000 0.512 5 I N 2.625 123.084 120.570 -0.185 0.000 2.390 5 I HA 0.284 4.454 4.170 -0.000 0.000 0.283 5 I C -1.714 174.323 176.117 -0.134 0.000 1.016 5 I CA -2.367 58.822 61.300 -0.186 0.000 1.151 5 I CB 1.841 39.773 38.000 -0.113 0.000 1.293 5 I HN 0.516 nan 8.210 nan 0.000 0.458 6 P HA -0.127 nan 4.420 nan 0.000 0.215 6 P C 0.345 177.600 177.300 -0.076 0.000 1.153 6 P CA 1.090 64.124 63.100 -0.110 0.000 0.853 6 P CB 0.283 31.911 31.700 -0.119 0.000 0.788 7 S N -1.126 114.560 115.700 -0.024 0.000 2.672 7 S HA 0.165 4.635 4.470 -0.000 0.000 0.291 7 S C 0.784 175.494 174.600 0.182 0.000 1.145 7 S CA -0.639 57.604 58.200 0.072 0.000 1.013 7 S CB 0.708 63.985 63.200 0.129 0.000 1.017 7 S HN -0.129 nan 8.310 nan 0.000 0.487 8 E N 1.933 122.222 120.200 0.149 0.000 2.150 8 E HA -0.037 4.313 4.350 -0.000 0.000 0.193 8 E C 0.860 177.593 176.600 0.222 0.000 0.985 8 E CA 0.577 57.092 56.400 0.191 0.000 0.814 8 E CB -0.036 29.717 29.700 0.089 0.000 0.752 8 E HN 0.520 nan 8.360 nan 0.000 0.466 9 S N 1.115 116.930 115.700 0.191 0.000 2.616 9 S HA 0.306 4.776 4.470 -0.000 0.000 0.277 9 S C -2.505 172.258 174.600 0.272 0.000 1.234 9 S CA -1.788 56.510 58.200 0.163 0.000 1.028 9 S CB 1.146 64.419 63.200 0.121 0.000 0.988 9 S HN -0.247 nan 8.310 nan 0.000 0.522 10 P HA 0.320 nan 4.420 nan 0.000 0.272 10 P C -0.871 176.553 177.300 0.206 0.000 1.240 10 P CA -0.202 62.977 63.100 0.133 0.000 0.791 10 P CB 0.178 31.881 31.700 0.004 0.000 0.978 11 F N -1.786 118.227 119.950 0.105 0.000 2.706 11 F HA 0.849 5.376 4.527 -0.000 0.000 0.328 11 F C -0.621 175.220 175.800 0.068 0.000 1.123 11 F CA -2.041 56.001 58.000 0.070 0.000 0.978 11 F CB 0.245 39.280 39.000 0.058 0.000 1.404 11 F HN 0.275 nan 8.300 nan 0.000 0.497 12 A N 0.376 123.338 122.820 0.238 0.000 2.354 12 A HA 0.625 4.945 4.320 -0.000 0.000 0.269 12 A C 1.194 178.850 177.584 0.120 0.000 1.109 12 A CA -0.118 51.988 52.037 0.115 0.000 0.800 12 A CB 0.304 19.371 19.000 0.113 0.000 1.045 12 A HN 1.461 nan 8.150 nan 0.000 0.489 13 A N 2.042 124.889 122.820 0.045 0.000 1.986 13 A HA 0.026 4.346 4.320 -0.000 0.000 0.220 13 A C 2.245 179.888 177.584 0.097 0.000 1.171 13 A CA 2.473 54.541 52.037 0.051 0.000 0.640 13 A CB -0.906 18.115 19.000 0.035 0.000 0.811 13 A HN 1.762 nan 8.150 nan 0.000 0.451 14 A N -0.769 122.108 122.820 0.095 0.000 2.070 14 A HA -0.053 4.267 4.320 -0.000 0.000 0.220 14 A C 1.672 179.319 177.584 0.105 0.000 1.159 14 A CA 1.729 53.816 52.037 0.084 0.000 0.656 14 A CB -0.294 18.745 19.000 0.066 0.000 0.800 14 A HN 0.448 nan 8.150 nan 0.000 0.453 15 E N -0.620 119.679 120.200 0.166 0.000 2.489 15 E HA 0.150 4.500 4.350 -0.000 0.000 0.193 15 E C -0.225 176.487 176.600 0.187 0.000 1.057 15 E CA -0.038 56.458 56.400 0.160 0.000 0.866 15 E CB 0.109 29.917 29.700 0.180 0.000 0.916 15 E HN 0.281 nan 8.360 nan 0.000 0.500 16 V N 1.746 121.791 119.914 0.218 0.000 2.432 16 V HA 0.359 4.479 4.120 -0.000 0.000 0.271 16 V C 0.571 176.720 176.094 0.092 0.000 1.046 16 V CA -0.762 61.650 62.300 0.186 0.000 0.945 16 V CB 0.689 32.611 31.823 0.165 0.000 0.992 16 V HN 0.193 nan 8.190 nan 0.000 0.471 17 A N 4.576 127.432 122.820 0.061 0.000 2.445 17 A HA 0.216 4.536 4.320 -0.000 0.000 0.242 17 A C 0.325 177.925 177.584 0.027 0.000 1.075 17 A CA -0.460 51.596 52.037 0.032 0.000 0.777 17 A CB -0.002 19.006 19.000 0.014 0.000 1.013 17 A HN 0.831 nan 8.150 nan 0.000 0.493 18 D N 0.647 121.060 120.400 0.020 0.000 2.455 18 D HA 0.342 4.982 4.640 -0.000 0.000 0.241 18 D C 1.311 177.617 176.300 0.010 0.000 1.138 18 D CA 1.942 55.951 54.000 0.016 0.000 0.877 18 D CB 0.784 41.592 40.800 0.013 0.000 1.187 18 D HN 1.097 nan 8.370 nan 0.000 0.451 19 G N 1.173 109.977 108.800 0.008 0.000 2.199 19 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.254 19 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.254 19 G C 0.553 175.452 174.900 -0.001 0.000 0.982 19 G CA 0.266 45.368 45.100 0.003 0.000 0.632 19 G HN 0.868 nan 8.290 nan 0.000 0.529 20 A N -0.003 122.819 122.820 0.003 0.000 2.466 20 A HA 0.614 4.934 4.320 -0.000 0.000 0.238 20 A C 0.690 178.262 177.584 -0.020 0.000 1.074 20 A CA 0.239 52.274 52.037 -0.003 0.000 0.774 20 A CB 0.192 19.199 19.000 0.012 0.000 1.015 20 A HN 0.858 nan 8.150 nan 0.000 0.498 21 I N 1.617 122.164 120.570 -0.038 0.000 2.452 21 I HA 0.242 4.412 4.170 -0.000 0.000 0.287 21 I C -0.518 175.529 176.117 -0.116 0.000 1.079 21 I CA 0.203 61.462 61.300 -0.068 0.000 1.387 21 I CB 0.677 38.633 38.000 -0.074 0.000 1.404 21 I HN 0.221 nan 8.210 nan 0.000 0.522 22 V N 7.456 127.301 119.914 -0.114 0.000 2.638 22 V HA 0.338 4.458 4.120 -0.000 0.000 0.306 22 V C -0.242 175.758 176.094 -0.157 0.000 1.052 22 V CA -0.694 61.524 62.300 -0.136 0.000 0.885 22 V CB 2.329 34.122 31.823 -0.050 0.000 0.999 22 V HN 0.342 nan 8.190 nan 0.000 0.424 23 V N 4.027 123.778 119.914 -0.270 0.000 2.347 23 V HA 0.408 4.528 4.120 -0.000 0.000 0.280 23 V C -0.223 175.901 176.094 0.050 0.000 1.021 23 V CA -0.686 61.523 62.300 -0.152 0.000 0.847 23 V CB 1.427 33.046 31.823 -0.340 0.000 0.990 23 V HN 0.794 nan 8.190 nan 0.000 0.444 24 D N 4.649 125.113 120.400 0.106 0.000 2.255 24 D HA 0.467 5.107 4.640 -0.000 0.000 0.249 24 D C -0.220 176.202 176.300 0.202 0.000 1.078 24 D CA 0.033 54.116 54.000 0.138 0.000 0.896 24 D CB 2.322 43.174 40.800 0.087 0.000 1.194 24 D HN 0.356 nan 8.370 nan 0.000 0.429 25 I N 1.252 121.934 120.570 0.186 0.000 2.362 25 I HA 0.546 4.716 4.170 -0.000 0.000 0.289 25 I C -0.083 176.068 176.117 0.055 0.000 0.994 25 I CA -0.560 60.803 61.300 0.105 0.000 1.158 25 I CB 1.558 39.618 38.000 0.099 0.000 1.315 25 I HN 0.247 nan 8.210 nan 0.000 0.451 26 A N 5.164 127.988 122.820 0.006 0.000 2.547 26 A HA 0.586 4.906 4.320 -0.000 0.000 0.297 26 A C -0.180 177.401 177.584 -0.005 0.000 1.056 26 A CA -0.728 51.322 52.037 0.023 0.000 0.688 26 A CB 1.243 20.264 19.000 0.036 0.000 1.282 26 A HN 0.725 nan 8.150 nan 0.000 0.400 27 K N 2.570 122.980 120.400 0.017 0.000 3.148 27 K HA -0.176 4.144 4.320 -0.000 0.000 0.267 27 K C 0.033 176.623 176.600 -0.018 0.000 0.996 27 K CA 0.865 57.158 56.287 0.009 0.000 0.737 27 K CB -1.387 31.117 32.500 0.007 0.000 1.308 27 K HN 1.215 nan 8.250 nan 0.000 0.470 28 M N -2.700 116.875 119.600 -0.042 0.000 2.653 28 M HA -0.217 4.263 4.480 -0.000 0.000 0.203 28 M C -0.418 175.760 176.300 -0.202 0.000 0.502 28 M CA 1.713 56.938 55.300 -0.126 0.000 0.601 28 M CB -1.989 30.614 32.600 0.006 0.000 2.228 28 M HN 0.395 nan 8.290 nan 0.000 0.711 29 K N -0.942 119.306 120.400 -0.253 0.000 2.532 29 K HA 0.632 4.952 4.320 -0.000 0.000 0.265 29 K C -1.108 175.346 176.600 -0.243 0.000 0.948 29 K CA -0.760 55.398 56.287 -0.215 0.000 0.842 29 K CB 1.744 34.216 32.500 -0.046 0.000 1.392 29 K HN -0.089 nan 8.250 nan 0.000 0.436 30 Y N 1.638 121.958 120.300 0.033 0.000 2.336 30 Y HA 0.075 4.625 4.550 -0.000 0.000 0.335 30 Y C 1.234 177.193 175.900 0.099 0.000 1.046 30 Y CA -0.150 58.026 58.100 0.126 0.000 1.198 30 Y CB 0.841 39.441 38.460 0.232 0.000 1.182 30 Y HN 0.614 nan 8.280 nan 0.000 0.502 31 E N 1.307 121.645 120.200 0.229 0.000 2.482 31 E HA -0.018 4.332 4.350 -0.000 0.000 0.196 31 E C -0.222 176.455 176.600 0.129 0.000 1.047 31 E CA 0.632 57.114 56.400 0.136 0.000 0.869 31 E CB 0.181 29.940 29.700 0.098 0.000 0.836 31 E HN 0.535 nan 8.360 nan 0.000 0.520 32 T N 1.750 116.405 114.554 0.169 0.000 3.150 32 T HA 0.173 4.523 4.350 -0.000 0.000 0.383 32 T C -2.123 172.668 174.700 0.153 0.000 1.313 32 T CA -1.335 60.843 62.100 0.130 0.000 1.235 32 T CB 1.475 70.397 68.868 0.090 0.000 1.088 32 T HN -0.101 nan 8.240 nan 0.000 0.556 33 P HA -0.096 nan 4.420 nan 0.000 0.216 33 P C 0.311 177.640 177.300 0.047 0.000 1.150 33 P CA 1.084 64.234 63.100 0.083 0.000 0.843 33 P CB 0.409 32.147 31.700 0.063 0.000 0.787 34 E N -0.542 119.698 120.200 0.066 0.000 2.283 34 E HA 0.369 4.719 4.350 -0.000 0.000 0.258 34 E C -1.690 174.965 176.600 0.091 0.000 0.893 34 E CA -0.870 55.565 56.400 0.057 0.000 0.798 34 E CB 0.642 30.383 29.700 0.068 0.000 1.242 34 E HN -0.190 nan 8.360 nan 0.000 0.414 35 L N 5.244 126.496 121.223 0.049 0.000 2.287 35 L HA 0.385 4.725 4.340 -0.000 0.000 0.287 35 L C -1.204 175.643 176.870 -0.039 0.000 1.022 35 L CA -0.421 54.444 54.840 0.042 0.000 0.814 35 L CB 1.087 43.149 42.059 0.004 0.000 1.217 35 L HN 0.601 nan 8.230 nan 0.000 0.420 36 H N 4.857 123.914 119.070 -0.021 0.000 2.517 36 H HA 0.626 5.182 4.556 0.000 0.000 0.317 36 H C -0.370 174.935 175.328 -0.038 0.000 1.080 36 H CA -0.221 55.811 56.048 -0.027 0.000 1.301 36 H CB 1.760 31.513 29.762 -0.015 0.000 1.425 36 H HN 0.610 nan 8.280 nan 0.000 0.471 37 V N 0.455 120.371 119.914 0.003 0.000 3.156 37 V HA 0.573 4.693 4.120 -0.000 0.000 0.311 37 V C -0.708 175.398 176.094 0.019 0.000 1.208 37 V CA -1.117 61.182 62.300 -0.001 0.000 1.063 37 V CB 2.566 34.359 31.823 -0.050 0.000 1.098 37 V HN 0.450 nan 8.190 nan 0.000 0.452 38 K N 0.529 120.945 120.400 0.027 0.000 2.166 38 K HA 0.650 4.970 4.320 -0.000 0.000 0.245 38 K C -0.634 175.998 176.600 0.053 0.000 0.967 38 K CA -0.864 55.447 56.287 0.039 0.000 0.863 38 K CB 2.146 34.667 32.500 0.034 0.000 1.107 38 K HN 0.631 nan 8.250 nan 0.000 0.436 39 V N 1.411 121.361 119.914 0.059 0.000 2.644 39 V HA 0.084 4.204 4.120 -0.000 0.000 0.305 39 V C 1.557 177.686 176.094 0.058 0.000 1.053 39 V CA 1.989 64.333 62.300 0.072 0.000 1.186 39 V CB -0.038 31.822 31.823 0.061 0.000 0.895 39 V HN 1.084 nan 8.190 nan 0.000 0.490 40 G N 3.788 112.627 108.800 0.065 0.000 2.234 40 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.235 40 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.235 40 G C -0.031 174.893 174.900 0.041 0.000 0.997 40 G CA 0.045 45.168 45.100 0.038 0.000 0.623 40 G HN 0.671 nan 8.290 nan 0.000 0.514 41 D N 1.485 121.925 120.400 0.066 0.000 2.382 41 D HA 0.504 5.144 4.640 -0.000 0.000 0.245 41 D C 0.435 176.787 176.300 0.086 0.000 1.120 41 D CA 0.662 54.697 54.000 0.058 0.000 0.890 41 D CB 1.063 41.892 40.800 0.048 0.000 1.201 41 D HN 0.083 nan 8.370 nan 0.000 0.433 42 T N 1.507 116.083 114.554 0.036 0.000 2.767 42 T HA 0.366 4.716 4.350 -0.000 0.000 0.288 42 T C 0.036 174.739 174.700 0.006 0.000 0.963 42 T CA -0.586 61.526 62.100 0.019 0.000 1.019 42 T CB 0.913 69.771 68.868 -0.018 0.000 0.923 42 T HN -0.036 nan 8.240 nan 0.000 0.468 43 V N 4.063 123.984 119.914 0.012 0.000 2.472 43 V HA 0.508 4.628 4.120 -0.000 0.000 0.290 43 V C 0.347 176.287 176.094 -0.257 0.000 1.037 43 V CA -0.648 61.540 62.300 -0.187 0.000 0.908 43 V CB 1.829 33.486 31.823 -0.276 0.000 0.985 43 V HN 0.925 nan 8.190 nan 0.000 0.454 44 T N 4.291 118.662 114.554 -0.306 0.000 2.812 44 T HA 0.396 4.746 4.350 -0.000 0.000 0.282 44 T C -0.697 173.873 174.700 -0.216 0.000 0.990 44 T CA -0.305 61.724 62.100 -0.117 0.000 0.960 44 T CB 0.782 69.662 68.868 0.021 0.000 0.948 44 T HN 0.563 nan 8.240 nan 0.000 0.438 45 W N 3.625 124.956 121.300 0.052 0.000 2.365 45 W HA 0.562 5.222 4.660 0.000 0.000 0.316 45 W C -0.324 176.222 176.519 0.046 0.000 1.164 45 W CA -0.852 56.541 57.345 0.079 0.000 1.204 45 W CB 0.724 30.255 29.460 0.118 0.000 1.213 45 W HN 0.404 nan 8.180 nan 0.000 0.539 46 I N 3.478 124.186 120.570 0.230 0.000 2.439 46 I HA 0.054 4.224 4.170 -0.000 0.000 0.285 46 I C -0.012 176.199 176.117 0.157 0.000 1.021 46 I CA -0.828 60.551 61.300 0.132 0.000 1.091 46 I CB 1.553 39.594 38.000 0.070 0.000 1.242 46 I HN 0.239 nan 8.210 nan 0.000 0.439 47 N N 5.667 124.450 118.700 0.139 0.000 2.430 47 N HA 0.175 4.915 4.740 -0.000 0.000 0.265 47 N C 0.622 176.192 175.510 0.100 0.000 1.100 47 N CA -0.034 53.102 53.050 0.143 0.000 0.961 47 N CB 0.906 39.478 38.487 0.141 0.000 1.075 47 N HN 0.370 nan 8.380 nan 0.000 0.478 48 R N 1.516 122.076 120.500 0.099 0.000 2.362 48 R HA 0.111 4.451 4.340 -0.000 0.000 0.227 48 R C -0.070 176.268 176.300 0.064 0.000 0.905 48 R CA 0.164 56.306 56.100 0.071 0.000 1.067 48 R CB -0.270 30.069 30.300 0.064 0.000 1.078 48 R HN 0.770 nan 8.270 nan 0.000 0.516 49 E N -1.370 118.879 120.200 0.081 0.000 2.281 49 E HA 0.607 4.957 4.350 -0.000 0.000 0.262 49 E C 0.119 176.741 176.600 0.037 0.000 0.933 49 E CA -0.432 56.007 56.400 0.064 0.000 0.809 49 E CB 1.354 31.105 29.700 0.086 0.000 1.242 49 E HN -0.165 nan 8.360 nan 0.000 0.418 50 A N 1.598 124.428 122.820 0.017 0.000 1.969 50 A HA -0.071 4.249 4.320 -0.000 0.000 0.218 50 A C 1.225 178.787 177.584 -0.036 0.000 1.169 50 A CA 0.924 52.959 52.037 -0.004 0.000 0.635 50 A CB -0.470 18.529 19.000 -0.001 0.000 0.810 50 A HN 0.648 nan 8.150 nan 0.000 0.445 51 M N 1.313 120.878 119.600 -0.060 0.000 2.268 51 M HA 0.294 4.774 4.480 -0.000 0.000 0.349 51 M C -2.757 173.349 176.300 -0.324 0.000 1.485 51 M CA -2.849 52.348 55.300 -0.172 0.000 1.094 51 M CB 0.212 32.701 32.600 -0.185 0.000 1.843 51 M HN -0.119 nan 8.290 nan 0.000 0.460 52 P HA 0.224 nan 4.420 nan 0.000 0.271 52 P C -1.253 175.812 177.300 -0.391 0.000 1.218 52 P CA 0.213 63.181 63.100 -0.221 0.000 0.780 52 P CB 0.564 32.191 31.700 -0.122 0.000 0.901 53 H N 0.810 119.888 119.070 0.013 0.000 2.990 53 H HA 0.409 4.965 4.556 -0.000 0.000 0.343 53 H C -0.154 175.160 175.328 -0.024 0.000 1.270 53 H CA -0.419 55.637 56.048 0.013 0.000 1.118 53 H CB 2.153 31.921 29.762 0.009 0.000 1.861 53 H HN 0.490 nan 8.280 nan 0.000 0.544 54 N N -0.359 118.405 118.700 0.106 0.000 3.229 54 N HA 0.413 5.153 4.740 -0.000 0.000 0.315 54 N C -0.991 174.485 175.510 -0.056 0.000 1.520 54 N CA -0.610 52.412 53.050 -0.048 0.000 0.769 54 N CB 1.266 39.665 38.487 -0.147 0.000 1.766 54 N HN 0.335 nan 8.380 nan 0.000 0.618 55 V N -3.226 116.537 119.914 -0.251 0.000 2.680 55 V HA 0.643 4.763 4.120 -0.000 0.000 0.309 55 V C -0.923 175.021 176.094 -0.251 0.000 1.052 55 V CA -0.621 61.442 62.300 -0.395 0.000 0.908 55 V CB 1.167 32.373 31.823 -1.028 0.000 1.001 55 V HN 0.978 nan 8.190 nan 0.000 0.431 56 H N 3.683 122.481 119.070 -0.454 0.000 3.018 56 H HA 0.650 5.206 4.556 -0.000 0.000 0.334 56 H C -2.021 173.082 175.328 -0.375 0.000 0.983 56 H CA -0.845 54.984 56.048 -0.365 0.000 1.363 56 H CB 1.519 30.924 29.762 -0.595 0.000 1.668 56 H HN 0.677 nan 8.280 nan 0.000 0.513 57 F N 5.449 125.529 119.950 0.217 0.000 2.427 57 F HA 0.227 4.754 4.527 -0.000 0.000 0.346 57 F C 0.411 176.373 175.800 0.271 0.000 1.120 57 F CA -0.791 57.340 58.000 0.217 0.000 1.033 57 F CB 1.274 40.374 39.000 0.168 0.000 1.126 57 F HN 0.293 nan 8.300 nan 0.000 0.462 58 V N 1.161 121.275 119.914 0.333 0.000 3.319 58 V HA 0.680 4.800 4.120 -0.000 0.000 0.303 58 V C 0.628 176.861 176.094 0.231 0.000 1.094 58 V CA -1.258 61.198 62.300 0.261 0.000 1.106 58 V CB 0.337 32.250 31.823 0.150 0.000 1.099 58 V HN 0.953 nan 8.190 nan 0.000 0.476 59 A N 2.002 124.928 122.820 0.177 0.000 2.584 59 A HA 0.466 4.786 4.320 -0.000 0.000 0.239 59 A C 1.594 179.252 177.584 0.122 0.000 1.043 59 A CA 0.705 52.821 52.037 0.131 0.000 0.756 59 A CB -1.022 18.036 19.000 0.097 0.000 0.963 59 A HN 2.839 nan 8.150 nan 0.000 0.511 60 G N 0.904 109.772 108.800 0.114 0.000 2.217 60 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.246 60 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.246 60 G C 0.856 175.845 174.900 0.148 0.000 0.990 60 G CA 0.602 45.767 45.100 0.109 0.000 0.627 60 G HN 1.200 nan 8.290 nan 0.000 0.522 61 V N 0.613 120.649 119.914 0.203 0.000 2.300 61 V HA 0.214 4.334 4.120 -0.000 0.000 0.241 61 V C 2.546 178.838 176.094 0.331 0.000 1.034 61 V CA 2.025 64.506 62.300 0.301 0.000 1.021 61 V CB -0.255 31.813 31.823 0.409 0.000 0.662 61 V HN 0.331 nan 8.190 nan 0.000 0.458 62 L N -0.805 120.526 121.223 0.180 0.000 2.554 62 L HA 0.509 4.849 4.340 -0.000 0.000 0.225 62 L C 0.851 177.719 176.870 -0.004 0.000 1.104 62 L CA 0.691 55.527 54.840 -0.007 0.000 0.866 62 L CB 0.248 42.158 42.059 -0.248 0.000 1.047 62 L HN 0.517 nan 8.230 nan 0.000 0.468 63 G N -1.159 107.670 108.800 0.049 0.000 2.320 63 G HA2 0.061 4.021 3.960 -0.000 0.000 0.296 63 G HA3 0.061 4.021 3.960 -0.000 0.000 0.296 63 G C -0.231 174.700 174.900 0.052 0.000 1.306 63 G CA -0.546 44.575 45.100 0.035 0.000 0.836 63 G HN -0.097 nan 8.290 nan 0.000 0.517 64 E N -0.413 119.811 120.200 0.039 0.000 2.085 64 E HA -0.009 4.341 4.350 -0.000 0.000 0.194 64 E C 1.646 178.274 176.600 0.048 0.000 0.994 64 E CA 1.346 57.772 56.400 0.042 0.000 0.801 64 E CB -0.025 29.692 29.700 0.029 0.000 0.743 64 E HN 0.661 nan 8.360 nan 0.000 0.453 65 A N 0.941 123.784 122.820 0.038 0.000 2.322 65 A HA 0.541 4.861 4.320 -0.000 0.000 0.269 65 A C -0.009 177.615 177.584 0.066 0.000 1.094 65 A CA -0.014 52.048 52.037 0.042 0.000 0.807 65 A CB 0.697 19.710 19.000 0.021 0.000 1.047 65 A HN 0.200 nan 8.150 nan 0.000 0.487 66 A N 0.543 123.413 122.820 0.085 0.000 2.425 66 A HA 0.505 4.825 4.320 -0.000 0.000 0.242 66 A C -0.068 177.559 177.584 0.072 0.000 1.077 66 A CA -0.179 51.937 52.037 0.132 0.000 0.781 66 A CB 0.078 19.183 19.000 0.175 0.000 1.020 66 A HN 1.321 nan 8.150 nan 0.000 0.494 67 L N 1.750 123.041 121.223 0.114 0.000 2.295 67 L HA 0.433 4.773 4.340 -0.000 0.000 0.281 67 L C -0.009 176.838 176.870 -0.039 0.000 1.018 67 L CA -0.413 54.452 54.840 0.041 0.000 0.841 67 L CB 0.691 42.783 42.059 0.055 0.000 1.218 67 L HN 0.770 nan 8.230 nan 0.000 0.424 68 K N 4.690 124.942 120.400 -0.246 0.000 2.266 68 K HA 0.397 4.717 4.320 -0.000 0.000 0.274 68 K C 0.278 176.704 176.600 -0.290 0.000 1.090 68 K CA -0.423 55.581 56.287 -0.471 0.000 0.925 68 K CB 0.901 33.043 32.500 -0.596 0.000 1.225 68 K HN 0.766 nan 8.250 nan 0.000 0.458 69 G N 4.444 113.077 108.800 -0.280 0.000 2.664 69 G HA2 0.112 4.072 3.960 -0.000 0.000 0.242 69 G HA3 0.112 4.072 3.960 -0.000 0.000 0.242 69 G C -2.293 172.328 174.900 -0.465 0.000 1.225 69 G CA -0.964 43.844 45.100 -0.486 0.000 0.849 69 G HN 0.496 nan 8.290 nan 0.000 0.581 70 P HA 0.095 nan 4.420 nan 0.000 0.274 70 P C 0.025 177.153 177.300 -0.288 0.000 1.231 70 P CA -0.358 62.538 63.100 -0.340 0.000 0.790 70 P CB 0.762 32.289 31.700 -0.288 0.000 0.951 71 M N 2.417 121.913 119.600 -0.173 0.000 2.238 71 M HA 0.158 4.638 4.480 -0.000 0.000 0.350 71 M C 0.530 176.776 176.300 -0.091 0.000 1.321 71 M CA 0.730 55.960 55.300 -0.116 0.000 1.097 71 M CB -0.493 32.053 32.600 -0.089 0.000 1.713 71 M HN 0.363 nan 8.290 nan 0.000 0.455 72 M N 3.194 122.763 119.600 -0.052 0.000 2.129 72 M HA 0.284 4.764 4.480 -0.000 0.000 0.348 72 M C 0.197 176.491 176.300 -0.011 0.000 1.116 72 M CA -0.329 54.958 55.300 -0.022 0.000 1.022 72 M CB 1.470 34.082 32.600 0.021 0.000 1.599 72 M HN 0.504 nan 8.290 nan 0.000 0.449 73 K N 1.426 121.816 120.400 -0.016 0.000 2.140 73 K HA 0.256 4.576 4.320 -0.000 0.000 0.237 73 K C -0.042 176.561 176.600 0.005 0.000 1.045 73 K CA -0.594 55.685 56.287 -0.014 0.000 0.896 73 K CB 0.517 33.009 32.500 -0.013 0.000 1.122 73 K HN 0.444 nan 8.250 nan 0.000 0.503 74 K N 1.933 122.337 120.400 0.007 0.000 2.472 74 K HA -0.129 4.191 4.320 -0.000 0.000 0.280 74 K C -0.651 175.962 176.600 0.021 0.000 1.028 74 K CA 0.537 56.837 56.287 0.021 0.000 1.045 74 K CB 0.244 32.755 32.500 0.018 0.000 0.902 74 K HN 0.453 nan 8.250 nan 0.000 0.478 75 E N 1.191 121.408 120.200 0.029 0.000 2.637 75 E HA -0.246 4.104 4.350 -0.000 0.000 0.265 75 E C -0.934 175.671 176.600 0.008 0.000 1.073 75 E CA 0.977 57.391 56.400 0.024 0.000 0.778 75 E CB -1.457 28.259 29.700 0.027 0.000 1.362 75 E HN 0.720 nan 8.360 nan 0.000 0.413 76 Q N -0.922 118.875 119.800 -0.005 0.000 2.248 76 Q HA 0.782 5.122 4.340 -0.000 0.000 0.263 76 Q C -0.236 175.706 176.000 -0.096 0.000 1.007 76 Q CA -0.191 55.580 55.803 -0.054 0.000 0.877 76 Q CB 2.123 30.838 28.738 -0.039 0.000 1.315 76 Q HN 0.236 nan 8.270 nan 0.000 0.454 77 A N 1.242 123.890 122.820 -0.287 0.000 2.515 77 A HA 0.740 5.060 4.320 -0.000 0.000 0.296 77 A C -2.155 175.128 177.584 -0.502 0.000 1.094 77 A CA -0.409 51.394 52.037 -0.389 0.000 0.718 77 A CB 1.531 20.178 19.000 -0.588 0.000 1.307 77 A HN 0.652 nan 8.150 nan 0.000 0.408 78 Y N 0.285 120.416 120.300 -0.281 0.000 2.482 78 Y HA 0.597 5.147 4.550 0.000 0.000 0.334 78 Y C -0.692 175.359 175.900 0.251 0.000 1.091 78 Y CA -0.482 57.603 58.100 -0.025 0.000 1.027 78 Y CB 2.028 40.505 38.460 0.028 0.000 1.306 78 Y HN 0.694 nan 8.280 nan 0.000 0.446 79 S N 5.495 121.063 115.700 -0.220 0.000 2.568 79 S HA 0.833 5.303 4.470 -0.000 0.000 0.302 79 S C -1.383 173.011 174.600 -0.344 0.000 1.082 79 S CA -0.787 57.354 58.200 -0.098 0.000 1.009 79 S CB 1.524 64.756 63.200 0.054 0.000 1.069 79 S HN 0.573 nan 8.310 nan 0.000 0.500 80 L N 1.526 122.679 121.223 -0.116 0.000 2.431 80 L HA 0.528 4.868 4.340 -0.000 0.000 0.266 80 L C -0.659 176.022 176.870 -0.316 0.000 0.978 80 L CA -0.618 54.035 54.840 -0.311 0.000 0.822 80 L CB 2.482 44.290 42.059 -0.418 0.000 1.310 80 L HN 0.522 nan 8.230 nan 0.000 0.409 81 T N 2.182 116.505 114.554 -0.385 0.000 2.756 81 T HA 0.506 4.856 4.350 -0.000 0.000 0.290 81 T C -0.534 173.932 174.700 -0.391 0.000 0.985 81 T CA -0.221 61.728 62.100 -0.252 0.000 0.955 81 T CB 0.220 68.991 68.868 -0.161 0.000 0.930 81 T HN 0.082 nan 8.240 nan 0.000 0.451 82 F N 2.642 122.515 119.950 -0.129 0.000 2.411 82 F HA 0.296 4.823 4.527 -0.000 0.000 0.355 82 F C 1.899 177.639 175.800 -0.100 0.000 1.117 82 F CA -0.745 57.155 58.000 -0.166 0.000 1.139 82 F CB 1.160 40.069 39.000 -0.152 0.000 1.120 82 F HN 0.591 nan 8.300 nan 0.000 0.493 83 T N -1.354 113.206 114.554 0.010 0.000 3.069 83 T HA 0.222 4.572 4.350 -0.000 0.000 0.252 83 T C -0.016 174.721 174.700 0.061 0.000 1.053 83 T CA -0.098 62.012 62.100 0.017 0.000 0.964 83 T CB -0.445 68.403 68.868 -0.034 0.000 1.005 83 T HN 0.699 nan 8.240 nan 0.000 0.532 84 E N 0.064 120.337 120.200 0.121 0.000 2.407 84 E HA 0.649 4.999 4.350 -0.000 0.000 0.279 84 E C -1.127 175.612 176.600 0.231 0.000 1.012 84 E CA -1.462 55.026 56.400 0.145 0.000 0.800 84 E CB 1.082 30.857 29.700 0.124 0.000 1.276 84 E HN 0.093 nan 8.360 nan 0.000 0.452 85 A N 0.887 123.805 122.820 0.164 0.000 2.498 85 A HA 0.638 4.958 4.320 -0.000 0.000 0.239 85 A C 0.629 178.291 177.584 0.130 0.000 1.068 85 A CA 0.954 53.074 52.037 0.139 0.000 0.766 85 A CB -0.094 18.948 19.000 0.071 0.000 1.003 85 A HN 1.140 nan 8.150 nan 0.000 0.497 86 G N -0.367 108.442 108.800 0.015 0.000 2.320 86 G HA2 0.470 4.430 3.960 -0.000 0.000 0.297 86 G HA3 0.470 4.430 3.960 -0.000 0.000 0.297 86 G C -0.927 173.655 174.900 -0.530 0.000 1.344 86 G CA -0.187 44.729 45.100 -0.306 0.000 0.851 86 G HN 0.924 nan 8.290 nan 0.000 0.567 87 T N 0.880 115.035 114.554 -0.664 0.000 2.786 87 T HA 0.600 4.950 4.350 -0.000 0.000 0.283 87 T C -1.492 172.917 174.700 -0.485 0.000 0.992 87 T CA -0.033 61.809 62.100 -0.431 0.000 0.954 87 T CB 0.727 69.467 68.868 -0.213 0.000 0.934 87 T HN 0.385 nan 8.240 nan 0.000 0.440 88 Y N 2.045 122.416 120.300 0.119 0.000 2.388 88 Y HA 0.337 4.887 4.550 -0.000 0.000 0.328 88 Y C 0.503 176.621 175.900 0.363 0.000 0.963 88 Y CA -1.217 57.071 58.100 0.313 0.000 1.240 88 Y CB 0.801 39.533 38.460 0.453 0.000 1.118 88 Y HN 0.534 nan 8.280 nan 0.000 0.484 89 D N 3.068 123.664 120.400 0.326 0.000 2.264 89 D HA 0.279 4.919 4.640 -0.000 0.000 0.249 89 D C -0.630 175.680 176.300 0.016 0.000 1.070 89 D CA 0.132 54.194 54.000 0.103 0.000 0.912 89 D CB 1.719 42.530 40.800 0.019 0.000 1.193 89 D HN 0.579 nan 8.370 nan 0.000 0.427 90 Y N -1.746 118.369 120.300 -0.308 0.000 2.670 90 Y HA 0.527 5.077 4.550 -0.000 0.000 0.334 90 Y C -0.665 175.064 175.900 -0.285 0.000 1.185 90 Y CA -1.072 56.643 58.100 -0.641 0.000 1.053 90 Y CB 1.522 39.078 38.460 -1.506 0.000 1.298 90 Y HN 0.471 nan 8.280 nan 0.000 0.459 91 H N -0.470 118.498 119.070 -0.171 0.000 2.960 91 H HA 0.518 5.074 4.556 -0.000 0.000 0.323 91 H C -1.538 173.849 175.328 0.097 0.000 1.326 91 H CA -1.260 54.764 56.048 -0.040 0.000 1.124 91 H CB 1.513 31.194 29.762 -0.136 0.000 1.853 91 H HN 1.097 nan 8.280 nan 0.000 0.536 92 C N 2.342 121.730 119.300 0.147 0.000 2.347 92 C HA 0.245 4.705 4.460 -0.000 0.000 0.353 92 C C 1.892 176.916 174.990 0.056 0.000 1.273 92 C CA 0.496 59.557 59.018 0.071 0.000 1.861 92 C CB -0.425 27.367 27.740 0.086 0.000 2.420 92 C HN 0.877 nan 8.230 nan 0.000 0.542 93 T N 6.082 120.643 114.554 0.011 0.000 2.597 93 T HA -0.117 4.233 4.350 -0.000 0.000 0.267 93 T C -0.711 174.011 174.700 0.037 0.000 1.053 93 T CA 2.489 64.660 62.100 0.119 0.000 1.165 93 T CB -0.933 68.011 68.868 0.126 0.000 0.863 93 T HN 0.808 nan 8.240 nan 0.000 0.427 94 P HA 0.037 nan 4.420 nan 0.000 0.245 94 P C -0.350 176.719 177.300 -0.385 0.000 1.206 94 P CA 0.966 63.894 63.100 -0.287 0.000 0.781 94 P CB -0.140 31.294 31.700 -0.444 0.000 0.994 95 H N 0.618 119.622 119.070 -0.110 0.000 2.336 95 H HA 0.223 4.779 4.556 -0.000 0.000 0.230 95 H C -1.685 173.269 175.328 -0.623 0.000 1.426 95 H CA -1.829 53.905 56.048 -0.523 0.000 1.359 95 H CB 0.861 30.252 29.762 -0.618 0.000 1.555 95 H HN 0.072 nan 8.280 nan 0.000 0.512 96 P HA -0.195 nan 4.420 nan 0.000 0.225 96 P C 1.177 178.376 177.300 -0.167 0.000 1.148 96 P CA 0.807 63.802 63.100 -0.174 0.000 0.779 96 P CB -0.156 31.413 31.700 -0.218 0.000 0.780 97 F N -1.686 118.287 119.950 0.038 0.000 2.451 97 F HA 0.147 4.674 4.527 -0.000 0.000 0.299 97 F C 1.179 176.989 175.800 0.017 0.000 1.101 97 F CA -0.181 57.825 58.000 0.011 0.000 1.436 97 F CB -1.610 37.393 39.000 0.005 0.000 1.074 97 F HN -0.277 nan 8.300 nan 0.000 0.553 98 M N 2.627 122.035 119.600 -0.320 0.000 2.193 98 M HA 0.319 4.799 4.480 -0.000 0.000 0.342 98 M C -0.433 175.928 176.300 0.100 0.000 1.413 98 M CA 0.568 55.786 55.300 -0.137 0.000 1.191 98 M CB 0.594 32.956 32.600 -0.396 0.000 1.633 98 M HN 0.072 nan 8.290 nan 0.000 0.458 99 R N 1.545 122.123 120.500 0.131 0.000 2.750 99 R HA 0.874 5.214 4.340 -0.000 0.000 0.281 99 R C -0.262 175.961 176.300 -0.129 0.000 0.972 99 R CA -0.846 55.250 56.100 -0.007 0.000 0.912 99 R CB 2.467 32.731 30.300 -0.061 0.000 1.187 99 R HN 0.813 nan 8.270 nan 0.000 0.464 100 G N 0.774 109.142 108.800 -0.720 0.000 2.687 100 G HA2 0.575 4.535 3.960 -0.000 0.000 0.291 100 G HA3 0.575 4.535 3.960 -0.000 0.000 0.291 100 G C -1.722 172.654 174.900 -0.874 0.000 1.420 100 G CA -0.769 43.848 45.100 -0.805 0.000 0.796 100 G HN 0.524 nan 8.290 nan 0.000 0.485 101 K N -1.428 118.794 120.400 -0.297 0.000 2.551 101 K HA 0.711 5.031 4.320 -0.000 0.000 0.269 101 K C -1.818 174.899 176.600 0.195 0.000 0.949 101 K CA -0.888 55.401 56.287 0.004 0.000 0.849 101 K CB 2.354 34.831 32.500 -0.038 0.000 1.411 101 K HN 0.375 nan 8.250 nan 0.000 0.432 102 V N 1.969 122.030 119.914 0.244 0.000 2.384 102 V HA 0.327 4.447 4.120 -0.000 0.000 0.287 102 V C -0.688 175.360 176.094 -0.077 0.000 1.020 102 V CA -0.858 61.456 62.300 0.024 0.000 0.850 102 V CB 1.550 33.252 31.823 -0.202 0.000 0.987 102 V HN 0.583 nan 8.190 nan 0.000 0.436 103 V N 5.966 125.738 119.914 -0.238 0.000 2.328 103 V HA 0.390 4.510 4.120 -0.000 0.000 0.278 103 V C -0.073 175.885 176.094 -0.227 0.000 1.021 103 V CA -0.512 61.601 62.300 -0.312 0.000 0.838 103 V CB 1.604 33.028 31.823 -0.666 0.000 0.999 103 V HN 0.621 nan 8.190 nan 0.000 0.447 104 V N 5.416 125.281 119.914 -0.082 0.000 2.394 104 V HA 0.503 4.623 4.120 -0.000 0.000 0.282 104 V C 0.106 176.219 176.094 0.031 0.000 1.031 104 V CA -0.437 61.863 62.300 0.001 0.000 0.881 104 V CB 1.400 33.303 31.823 0.134 0.000 0.982 104 V HN 0.937 nan 8.190 nan 0.000 0.451 105 E N 0.000 120.225 120.200 0.042 0.000 2.725 105 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 105 E CA 0.000 56.431 56.400 0.051 0.000 0.976 105 E CB 0.000 29.742 29.700 0.071 0.000 0.812 105 E HN 0.000 nan 8.360 nan 0.000 0.440