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 2w7r_1_B DATA FIRST_RESID 3 DATA SEQUENCE QPIVIHSSXK NYGFTIRAIR VYVGDSDIYT VHHIVWNVEE GSPACQAGLK DATA SEQUENCE AGDLITHING EPVHGLVHTE VIELLLKSGN KVSITTTPFE NTETSV 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 3 Q C 0.000 175.969 176.000 -0.052 0.000 1.003 3 Q CA 0.000 55.775 55.803 -0.047 0.000 1.022 3 Q CB 0.000 28.709 28.738 -0.049 0.000 1.108 4 P HA 0.530 nan 4.420 nan 0.000 0.283 4 P C -0.416 176.845 177.300 -0.063 0.000 1.278 4 P CA -0.838 62.222 63.100 -0.067 0.000 0.834 4 P CB 0.757 32.411 31.700 -0.076 0.000 1.150 5 I N 0.728 121.250 120.570 -0.079 0.000 2.471 5 I HA 0.090 4.259 4.170 -0.002 0.000 0.286 5 I C -0.107 175.953 176.117 -0.096 0.000 1.079 5 I CA -0.446 60.804 61.300 -0.083 0.000 1.398 5 I CB 0.273 38.202 38.000 -0.117 0.000 1.403 5 I HN 0.028 nan 8.210 nan 0.000 0.530 6 V N 8.163 128.035 119.914 -0.069 0.000 2.328 6 V HA 0.387 4.505 4.120 -0.002 0.000 0.278 6 V C 0.364 176.384 176.094 -0.123 0.000 1.021 6 V CA -0.495 61.735 62.300 -0.118 0.000 0.838 6 V CB 1.337 33.102 31.823 -0.096 0.000 0.999 6 V HN 0.412 nan 8.190 nan 0.000 0.447 7 I N 4.795 125.263 120.570 -0.170 0.000 2.321 7 I HA 0.364 4.533 4.170 -0.002 0.000 0.291 7 I C -0.418 175.653 176.117 -0.075 0.000 0.998 7 I CA -0.591 60.681 61.300 -0.046 0.000 1.227 7 I CB 1.006 38.989 38.000 -0.029 0.000 1.368 7 I HN 0.626 nan 8.210 nan 0.000 0.466 8 H N 3.992 123.122 119.070 0.100 0.000 2.818 8 H HA 0.277 4.832 4.556 -0.002 0.000 0.269 8 H C 0.215 175.623 175.328 0.133 0.000 1.277 8 H CA -0.023 56.088 56.048 0.105 0.000 1.290 8 H CB 0.782 30.582 29.762 0.062 0.000 1.479 8 H HN 0.490 nan 8.280 nan 0.000 0.507 9 S N 2.025 117.875 115.700 0.251 0.000 2.713 9 S HA 0.581 5.050 4.470 -0.002 0.000 0.277 9 S C 0.458 175.107 174.600 0.082 0.000 1.168 9 S CA -0.564 57.736 58.200 0.167 0.000 0.994 9 S CB 0.592 63.854 63.200 0.103 0.000 1.054 9 S HN 0.645 nan 8.310 nan 0.000 0.555 13 N N 0.059 118.626 118.700 -0.222 0.000 2.346 13 N HA 0.475 5.214 4.740 -0.002 0.000 0.289 13 N C 0.061 175.482 175.510 -0.148 0.000 1.027 13 N CA -0.594 52.322 53.050 -0.222 0.000 0.864 13 N CB 1.317 39.744 38.487 -0.099 0.000 1.370 13 N HN 0.116 nan 8.380 nan 0.000 0.481 14 Y N 1.012 121.328 120.300 0.028 0.000 2.242 14 Y HA 0.088 4.636 4.550 -0.002 0.000 0.291 14 Y C 1.866 177.879 175.900 0.188 0.000 1.137 14 Y CA 1.177 59.356 58.100 0.132 0.000 1.181 14 Y CB -0.054 38.552 38.460 0.242 0.000 0.989 14 Y HN 0.782 nan 8.280 nan 0.000 0.527 15 G N -0.325 108.627 108.800 0.252 0.000 2.226 15 G HA2 -0.170 3.789 3.960 -0.002 0.000 0.176 15 G HA3 -0.170 3.789 3.960 -0.002 0.000 0.176 15 G C -0.328 174.767 174.900 0.325 0.000 1.042 15 G CA -0.111 45.119 45.100 0.218 0.000 0.732 15 G HN 0.461 nan 8.290 nan 0.000 0.494 16 F N -1.677 118.348 119.950 0.125 0.000 2.662 16 F HA 0.880 5.406 4.527 -0.002 0.000 0.312 16 F C -0.386 175.496 175.800 0.136 0.000 1.113 16 F CA -1.138 56.930 58.000 0.114 0.000 0.951 16 F CB 1.116 40.175 39.000 0.097 0.000 1.344 16 F HN 0.076 nan 8.300 nan 0.000 0.462 17 T N 2.899 117.621 114.554 0.281 0.000 2.829 17 T HA 0.700 5.049 4.350 -0.002 0.000 0.280 17 T C -0.518 174.413 174.700 0.384 0.000 0.999 17 T CA -0.553 61.682 62.100 0.225 0.000 0.983 17 T CB 1.483 70.524 68.868 0.288 0.000 0.968 17 T HN 0.748 nan 8.240 nan 0.000 0.446 18 I N 0.058 120.812 120.570 0.307 0.000 2.603 18 I HA 0.807 4.976 4.170 -0.002 0.000 0.300 18 I C -0.523 175.792 176.117 0.329 0.000 1.017 18 I CA -1.192 60.332 61.300 0.373 0.000 1.098 18 I CB 1.929 40.140 38.000 0.352 0.000 1.279 18 I HN 0.336 nan 8.210 nan 0.000 0.437 19 R N 3.209 123.867 120.500 0.263 0.000 2.750 19 R HA 0.792 5.131 4.340 -0.002 0.000 0.281 19 R C -0.962 175.410 176.300 0.120 0.000 0.972 19 R CA -1.010 55.130 56.100 0.066 0.000 0.912 19 R CB 2.361 32.560 30.300 -0.168 0.000 1.187 19 R HN 0.885 nan 8.270 nan 0.000 0.464 20 A N 3.345 126.171 122.820 0.011 0.000 2.309 20 A HA 0.610 4.929 4.320 -0.002 0.000 0.298 20 A C -0.010 177.523 177.584 -0.085 0.000 1.165 20 A CA -0.607 51.412 52.037 -0.031 0.000 0.821 20 A CB 0.246 19.242 19.000 -0.007 0.000 1.102 20 A HN 0.756 nan 8.150 nan 0.000 0.500 21 I N -0.750 119.781 120.570 -0.066 0.000 2.785 21 I HA 0.749 4.918 4.170 -0.002 0.000 0.302 21 I C -0.537 175.579 176.117 -0.001 0.000 1.069 21 I CA -1.070 60.225 61.300 -0.009 0.000 1.045 21 I CB 2.167 40.217 38.000 0.084 0.000 1.236 21 I HN 0.586 nan 8.210 nan 0.000 0.429 22 R N 3.851 124.339 120.500 -0.020 0.000 2.387 22 R HA 0.676 5.015 4.340 -0.002 0.000 0.314 22 R C -1.346 174.981 176.300 0.046 0.000 0.958 22 R CA -0.891 55.158 56.100 -0.084 0.000 0.846 22 R CB 2.464 32.497 30.300 -0.444 0.000 1.147 22 R HN 0.521 nan 8.270 nan 0.000 0.447 23 V N 4.789 124.765 119.914 0.103 0.000 2.334 23 V HA 0.267 4.386 4.120 -0.002 0.000 0.281 23 V C -0.750 175.392 176.094 0.081 0.000 1.016 23 V CA -0.764 61.629 62.300 0.156 0.000 0.832 23 V CB 0.621 32.559 31.823 0.191 0.000 0.999 23 V HN 0.590 nan 8.190 nan 0.000 0.439 24 Y N 2.943 123.327 120.300 0.139 0.000 2.301 24 Y HA 0.429 4.978 4.550 -0.002 0.000 0.325 24 Y C 0.487 176.449 175.900 0.104 0.000 1.203 24 Y CA -0.449 57.737 58.100 0.143 0.000 1.255 24 Y CB 1.451 39.969 38.460 0.098 0.000 1.232 24 Y HN 0.354 nan 8.280 nan 0.000 0.501 25 V N 4.016 124.063 119.914 0.222 0.000 2.385 25 V HA 0.399 4.518 4.120 -0.002 0.000 0.269 25 V C 0.832 177.007 176.094 0.135 0.000 1.043 25 V CA 0.236 62.620 62.300 0.141 0.000 0.906 25 V CB 0.105 31.984 31.823 0.093 0.000 0.995 25 V HN 1.117 nan 8.190 nan 0.000 0.467 26 G N 5.284 114.146 108.800 0.103 0.000 2.634 26 G HA2 -0.386 3.573 3.960 -0.002 0.000 0.309 26 G HA3 -0.386 3.573 3.960 -0.002 0.000 0.309 26 G C 0.497 175.443 174.900 0.076 0.000 1.265 26 G CA 0.855 46.000 45.100 0.075 0.000 0.998 26 G HN 0.775 nan 8.290 nan 0.000 0.551 27 D N 0.564 120.997 120.400 0.056 0.000 2.342 27 D HA 0.411 5.050 4.640 -0.002 0.000 0.221 27 D C 1.535 177.867 176.300 0.052 0.000 1.101 27 D CA 1.064 55.086 54.000 0.037 0.000 0.837 27 D CB -0.074 40.737 40.800 0.019 0.000 0.938 27 D HN 0.671 nan 8.370 nan 0.000 0.508 28 S N -1.154 114.604 115.700 0.097 0.000 2.655 28 S HA 0.157 4.626 4.470 -0.002 0.000 0.265 28 S C 0.755 175.483 174.600 0.213 0.000 1.240 28 S CA -0.612 57.661 58.200 0.121 0.000 0.986 28 S CB 1.195 64.463 63.200 0.112 0.000 0.985 28 S HN -0.035 nan 8.310 nan 0.000 0.562 29 D N 0.037 120.568 120.400 0.217 0.000 2.328 29 D HA 0.239 4.877 4.640 -0.002 0.000 0.221 29 D C -0.051 176.496 176.300 0.412 0.000 1.072 29 D CA 0.151 54.361 54.000 0.352 0.000 0.850 29 D CB -0.024 40.908 40.800 0.219 0.000 0.922 29 D HN 0.376 nan 8.370 nan 0.000 0.516 30 I N 1.859 122.578 120.570 0.249 0.000 2.395 30 I HA 0.147 4.316 4.170 -0.002 0.000 0.289 30 I C 0.103 176.217 176.117 -0.005 0.000 1.023 30 I CA -0.736 60.595 61.300 0.051 0.000 1.350 30 I CB -0.186 37.813 38.000 -0.002 0.000 1.409 30 I HN -0.052 nan 8.210 nan 0.000 0.507 31 Y N 2.615 122.767 120.300 -0.247 0.000 2.615 31 Y HA 0.802 5.351 4.550 -0.002 0.000 0.341 31 Y C -0.220 175.554 175.900 -0.210 0.000 1.089 31 Y CA -1.277 56.579 58.100 -0.407 0.000 1.049 31 Y CB 1.076 38.937 38.460 -0.998 0.000 1.296 31 Y HN 0.560 nan 8.280 nan 0.000 0.470 32 T N -0.598 113.985 114.554 0.047 0.000 2.932 32 T HA 0.758 5.107 4.350 -0.002 0.000 0.289 32 T C -1.080 173.634 174.700 0.025 0.000 1.039 32 T CA -0.861 61.240 62.100 0.002 0.000 1.024 32 T CB 1.677 70.573 68.868 0.046 0.000 1.090 32 T HN 0.661 nan 8.240 nan 0.000 0.496 33 V N 2.887 122.675 119.914 -0.210 0.000 2.483 33 V HA 0.482 4.601 4.120 -0.002 0.000 0.295 33 V C -0.359 175.313 176.094 -0.702 0.000 1.035 33 V CA -0.675 61.467 62.300 -0.262 0.000 0.896 33 V CB 1.033 32.777 31.823 -0.131 0.000 0.986 33 V HN 0.918 nan 8.190 nan 0.000 0.447 34 H N 3.122 122.049 119.070 -0.239 0.000 2.851 34 H HA 0.496 5.052 4.556 -0.001 0.000 0.372 34 H C -1.195 173.913 175.328 -0.366 0.000 1.158 34 H CA -0.682 55.222 56.048 -0.241 0.000 1.159 34 H CB 2.270 31.976 29.762 -0.095 0.000 1.757 34 H HN 0.656 nan 8.280 nan 0.000 0.546 35 H N 2.489 121.620 119.070 0.101 0.000 2.638 35 H HA 0.246 4.801 4.556 -0.002 0.000 0.303 35 H C -0.068 175.331 175.328 0.118 0.000 1.034 35 H CA -0.326 55.787 56.048 0.108 0.000 1.225 35 H CB 1.803 31.607 29.762 0.070 0.000 1.394 35 H HN 0.463 nan 8.280 nan 0.000 0.477 36 I N 3.238 123.949 120.570 0.234 0.000 2.385 36 I HA 0.094 4.263 4.170 -0.002 0.000 0.294 36 I C -0.075 176.220 176.117 0.296 0.000 0.988 36 I CA -0.804 60.638 61.300 0.237 0.000 1.265 36 I CB 0.938 39.118 38.000 0.301 0.000 1.388 36 I HN 0.189 nan 8.210 nan 0.000 0.480 37 V N 9.102 129.155 119.914 0.231 0.000 2.390 37 V HA -0.081 4.038 4.120 -0.002 0.000 0.260 37 V C 0.828 177.108 176.094 0.311 0.000 1.043 37 V CA 0.305 62.758 62.300 0.254 0.000 1.047 37 V CB 0.184 32.056 31.823 0.083 0.000 1.066 37 V HN 0.899 nan 8.190 nan 0.000 0.481 38 W N 5.150 126.550 121.300 0.168 0.000 2.443 38 W HA 0.055 4.716 4.660 0.003 0.000 0.296 38 W C 0.697 177.286 176.519 0.116 0.000 1.202 38 W CA 0.855 58.278 57.345 0.129 0.000 1.312 38 W CB 0.445 29.976 29.460 0.119 0.000 1.120 38 W HN 0.660 nan 8.180 nan 0.000 0.536 39 N N -0.561 118.222 118.700 0.138 0.000 2.331 39 N HA 0.310 5.049 4.740 -0.002 0.000 0.280 39 N C -2.117 173.476 175.510 0.138 0.000 1.155 39 N CA -0.394 52.665 53.050 0.014 0.000 0.822 39 N CB 2.263 40.772 38.487 0.035 0.000 1.619 39 N HN -0.267 nan 8.380 nan 0.000 0.476 40 V N 1.885 121.844 119.914 0.075 0.000 2.487 40 V HA 0.380 4.499 4.120 -0.002 0.000 0.298 40 V C -0.493 175.651 176.094 0.084 0.000 1.028 40 V CA -0.760 61.609 62.300 0.115 0.000 0.860 40 V CB 1.459 33.317 31.823 0.058 0.000 0.991 40 V HN 0.660 nan 8.190 nan 0.000 0.427 41 E N 2.905 123.173 120.200 0.112 0.000 2.290 41 E HA 0.432 4.781 4.350 -0.002 0.000 0.277 41 E C 0.502 177.139 176.600 0.062 0.000 1.035 41 E CA -0.037 56.410 56.400 0.079 0.000 0.873 41 E CB 0.728 30.480 29.700 0.086 0.000 1.029 41 E HN 0.849 nan 8.360 nan 0.000 0.419 42 E N 1.836 122.060 120.200 0.040 0.000 2.452 42 E HA 0.212 4.561 4.350 -0.002 0.000 0.261 42 E C 1.108 177.729 176.600 0.036 0.000 0.987 42 E CA 0.268 56.687 56.400 0.031 0.000 0.926 42 E CB -0.024 29.688 29.700 0.020 0.000 0.934 42 E HN 0.826 nan 8.360 nan 0.000 0.452 43 G N 1.208 110.029 108.800 0.034 0.000 2.155 43 G HA2 -0.199 3.760 3.960 -0.002 0.000 0.257 43 G HA3 -0.199 3.760 3.960 -0.002 0.000 0.257 43 G C 0.690 175.618 174.900 0.046 0.000 0.983 43 G CA 1.460 46.580 45.100 0.034 0.000 0.676 43 G HN 1.929 nan 8.290 nan 0.000 0.528 44 S N -0.862 114.876 115.700 0.063 0.000 2.730 44 S HA 0.763 5.232 4.470 -0.002 0.000 0.284 44 S C -0.915 173.745 174.600 0.101 0.000 1.153 44 S CA -0.796 57.456 58.200 0.085 0.000 0.995 44 S CB 2.507 65.774 63.200 0.112 0.000 1.058 44 S HN -0.083 nan 8.310 nan 0.000 0.552 45 P HA -0.021 nan 4.420 nan 0.000 0.216 45 P C 1.475 178.868 177.300 0.154 0.000 1.150 45 P CA 1.879 65.074 63.100 0.157 0.000 0.837 45 P CB -0.249 31.578 31.700 0.211 0.000 0.786 46 A N -1.170 121.758 122.820 0.179 0.000 1.898 46 A HA -0.223 4.096 4.320 -0.002 0.000 0.216 46 A C 2.469 180.086 177.584 0.055 0.000 1.181 46 A CA 1.693 53.802 52.037 0.121 0.000 0.620 46 A CB -1.776 17.354 19.000 0.217 0.000 0.819 46 A HN 0.304 nan 8.150 nan 0.000 0.442 47 C N -0.528 118.815 119.300 0.072 0.000 2.432 47 C HA -0.136 4.323 4.460 -0.002 0.000 0.277 47 C C 2.811 177.821 174.990 0.033 0.000 1.249 47 C CA 1.671 60.714 59.018 0.042 0.000 1.725 47 C CB -1.266 26.502 27.740 0.046 0.000 2.028 47 C HN 0.747 nan 8.230 nan 0.000 0.477 48 Q N 0.332 120.161 119.800 0.048 0.000 2.135 48 Q HA -0.159 4.180 4.340 -0.002 0.000 0.204 48 Q C 2.095 178.120 176.000 0.042 0.000 0.981 48 Q CA 2.129 57.958 55.803 0.042 0.000 0.856 48 Q CB -0.313 28.458 28.738 0.054 0.000 0.902 48 Q HN 0.740 nan 8.270 nan 0.000 0.425 49 A N -0.319 122.532 122.820 0.052 0.000 2.167 49 A HA 0.215 4.534 4.320 -0.002 0.000 0.214 49 A C 1.543 179.127 177.584 0.001 0.000 1.151 49 A CA 0.962 53.023 52.037 0.041 0.000 0.735 49 A CB -0.475 18.547 19.000 0.036 0.000 0.802 49 A HN 0.732 nan 8.150 nan 0.000 0.467 50 G N -1.562 107.234 108.800 -0.007 0.000 2.137 50 G HA2 -0.162 3.797 3.960 -0.002 0.000 0.237 50 G HA3 -0.162 3.797 3.960 -0.002 0.000 0.237 50 G C 0.032 174.904 174.900 -0.047 0.000 1.002 50 G CA 0.165 45.252 45.100 -0.021 0.000 0.702 50 G HN 0.861 nan 8.290 nan 0.000 0.515 51 L N 0.621 121.799 121.223 -0.075 0.000 2.499 51 L HA 0.553 4.892 4.340 -0.002 0.000 0.273 51 L C 0.632 177.448 176.870 -0.090 0.000 1.195 51 L CA 0.463 55.225 54.840 -0.131 0.000 0.882 51 L CB 0.641 42.553 42.059 -0.244 0.000 1.133 51 L HN 0.228 nan 8.230 nan 0.000 0.483 52 K N 4.694 125.045 120.400 -0.083 0.000 2.307 52 K HA 0.653 4.972 4.320 -0.002 0.000 0.263 52 K C -0.579 175.999 176.600 -0.037 0.000 0.973 52 K CA -0.644 55.614 56.287 -0.048 0.000 0.846 52 K CB 1.174 33.654 32.500 -0.034 0.000 1.100 52 K HN 0.830 nan 8.250 nan 0.000 0.438 53 A N 2.588 125.389 122.820 -0.030 0.000 2.540 53 A HA 0.402 4.721 4.320 -0.002 0.000 0.239 53 A C 1.170 178.750 177.584 -0.006 0.000 1.061 53 A CA 1.078 53.100 52.037 -0.026 0.000 0.758 53 A CB -0.337 18.613 19.000 -0.083 0.000 0.991 53 A HN 1.118 nan 8.150 nan 0.000 0.502 54 G N 1.863 110.692 108.800 0.047 0.000 2.232 54 G HA2 -0.178 3.781 3.960 -0.002 0.000 0.226 54 G HA3 -0.178 3.781 3.960 -0.002 0.000 0.226 54 G C 0.016 175.000 174.900 0.140 0.000 0.996 54 G CA 0.338 45.510 45.100 0.121 0.000 0.626 54 G HN 0.799 nan 8.290 nan 0.000 0.509 55 D N 0.377 120.806 120.400 0.048 0.000 2.383 55 D HA 0.636 5.275 4.640 -0.002 0.000 0.248 55 D C 0.824 177.091 176.300 -0.055 0.000 1.170 55 D CA -0.044 53.939 54.000 -0.028 0.000 0.977 55 D CB 0.931 41.707 40.800 -0.041 0.000 1.120 55 D HN 0.315 nan 8.370 nan 0.000 0.481 56 L N 0.926 122.068 121.223 -0.136 0.000 2.325 56 L HA 0.458 4.797 4.340 -0.002 0.000 0.278 56 L C 0.099 176.945 176.870 -0.039 0.000 1.023 56 L CA -0.860 53.920 54.840 -0.099 0.000 0.811 56 L CB 1.373 43.301 42.059 -0.218 0.000 1.249 56 L HN 0.142 nan 8.230 nan 0.000 0.431 57 I N 1.650 122.233 120.570 0.021 0.000 2.416 57 I HA 0.079 4.248 4.170 -0.002 0.000 0.288 57 I C 1.188 177.300 176.117 -0.009 0.000 1.051 57 I CA 0.109 61.415 61.300 0.010 0.000 1.375 57 I CB 1.520 39.538 38.000 0.031 0.000 1.407 57 I HN 0.800 nan 8.210 nan 0.000 0.516 58 T N 0.914 115.464 114.554 -0.005 0.000 3.000 58 T HA 0.199 4.548 4.350 -0.002 0.000 0.248 58 T C 0.368 174.908 174.700 -0.267 0.000 1.034 58 T CA 0.215 62.265 62.100 -0.084 0.000 1.060 58 T CB 0.092 69.002 68.868 0.071 0.000 0.983 58 T HN 0.554 nan 8.240 nan 0.000 0.482 59 H N -0.538 118.497 119.070 -0.058 0.000 2.930 59 H HA 0.703 5.257 4.556 -0.002 0.000 0.371 59 H C -1.341 173.948 175.328 -0.065 0.000 1.169 59 H CA -0.953 55.063 56.048 -0.054 0.000 1.157 59 H CB 1.765 31.503 29.762 -0.041 0.000 1.789 59 H HN 0.146 nan 8.280 nan 0.000 0.547 60 I N 2.177 122.777 120.570 0.051 0.000 2.439 60 I HA 0.180 4.349 4.170 -0.002 0.000 0.285 60 I C -0.335 175.784 176.117 0.003 0.000 1.021 60 I CA -0.699 60.600 61.300 -0.003 0.000 1.091 60 I CB 1.177 39.156 38.000 -0.036 0.000 1.242 60 I HN 0.655 nan 8.210 nan 0.000 0.439 61 N N 5.095 123.786 118.700 -0.015 0.000 2.721 61 N HA -0.209 4.530 4.740 -0.002 0.000 0.249 61 N C 0.951 176.466 175.510 0.008 0.000 1.072 61 N CA 1.384 54.425 53.050 -0.016 0.000 0.710 61 N CB -0.860 37.616 38.487 -0.018 0.000 0.993 61 N HN 1.184 nan 8.380 nan 0.000 0.547 62 G N -2.714 106.105 108.800 0.032 0.000 2.199 62 G HA2 -0.254 3.705 3.960 -0.002 0.000 0.254 62 G HA3 -0.254 3.705 3.960 -0.002 0.000 0.254 62 G C 0.027 175.020 174.900 0.156 0.000 0.982 62 G CA 1.206 46.336 45.100 0.050 0.000 0.632 62 G HN 1.060 nan 8.290 nan 0.000 0.529 63 E N 1.427 121.698 120.200 0.118 0.000 2.174 63 E HA 0.697 5.045 4.350 -0.002 0.000 0.282 63 E C -2.262 174.344 176.600 0.010 0.000 0.992 63 E CA -1.491 54.956 56.400 0.078 0.000 0.803 63 E CB 0.676 30.387 29.700 0.018 0.000 1.090 63 E HN 0.321 nan 8.360 nan 0.000 0.396 64 P HA 0.142 nan 4.420 nan 0.000 0.271 64 P C 0.793 177.967 177.300 -0.211 0.000 1.218 64 P CA -0.176 62.719 63.100 -0.342 0.000 0.780 64 P CB 1.457 33.059 31.700 -0.163 0.000 0.901 65 V N -1.425 118.327 119.914 -0.271 0.000 3.621 65 V HA 0.148 4.267 4.120 -0.002 0.000 0.285 65 V C 0.739 176.766 176.094 -0.112 0.000 1.346 65 V CA 0.115 62.303 62.300 -0.186 0.000 1.104 65 V CB -1.525 30.163 31.823 -0.226 0.000 0.913 65 V HN 0.447 nan 8.190 nan 0.000 0.432 66 H N 2.163 121.178 119.070 -0.092 0.000 3.094 66 H HA 0.263 4.818 4.556 -0.001 0.000 0.320 66 H C 1.648 176.952 175.328 -0.040 0.000 1.000 66 H CA 1.910 57.919 56.048 -0.064 0.000 1.413 66 H CB 0.815 30.532 29.762 -0.075 0.000 1.405 66 H HN 0.597 nan 8.280 nan 0.000 0.586 67 G N 3.310 112.176 108.800 0.110 0.000 2.179 67 G HA2 -0.259 3.700 3.960 -0.002 0.000 0.260 67 G HA3 -0.259 3.700 3.960 -0.002 0.000 0.260 67 G C 0.303 175.237 174.900 0.056 0.000 0.977 67 G CA 0.180 45.317 45.100 0.061 0.000 0.641 67 G HN 0.523 nan 8.290 nan 0.000 0.533 68 L N 1.263 122.526 121.223 0.067 0.000 2.312 68 L HA 0.621 4.960 4.340 -0.002 0.000 0.281 68 L C 1.356 178.313 176.870 0.144 0.000 1.070 68 L CA -1.054 53.815 54.840 0.048 0.000 0.805 68 L CB 1.438 43.468 42.059 -0.048 0.000 1.174 68 L HN 0.199 nan 8.230 nan 0.000 0.434 69 V N -1.187 118.797 119.914 0.116 0.000 3.295 69 V HA 0.141 4.260 4.120 -0.002 0.000 0.308 69 V C 1.329 177.551 176.094 0.213 0.000 1.068 69 V CA -0.307 62.105 62.300 0.188 0.000 1.062 69 V CB 0.885 32.783 31.823 0.126 0.000 1.162 69 V HN 0.805 nan 8.190 nan 0.000 0.456 70 H N 1.792 120.973 119.070 0.185 0.000 2.289 70 H HA -0.201 4.354 4.556 -0.002 0.000 0.294 70 H C 2.152 177.505 175.328 0.041 0.000 1.095 70 H CA 3.397 59.532 56.048 0.144 0.000 1.256 70 H CB -0.470 29.355 29.762 0.105 0.000 1.359 70 H HN 1.036 nan 8.280 nan 0.000 0.487 71 T N -1.846 112.725 114.554 0.029 0.000 2.833 71 T HA -0.121 4.228 4.350 -0.002 0.000 0.269 71 T C 1.787 176.436 174.700 -0.085 0.000 1.054 71 T CA 1.486 63.556 62.100 -0.051 0.000 1.135 71 T CB -0.204 68.680 68.868 0.027 0.000 0.869 71 T HN 0.538 nan 8.240 nan 0.000 0.466 72 E N 0.660 120.823 120.200 -0.061 0.000 2.152 72 E HA -0.016 4.333 4.350 -0.002 0.000 0.192 72 E C 2.340 178.863 176.600 -0.128 0.000 0.983 72 E CA 0.839 57.196 56.400 -0.072 0.000 0.818 72 E CB -0.182 29.492 29.700 -0.043 0.000 0.758 72 E HN 0.370 nan 8.360 nan 0.000 0.467 73 V N 1.558 121.347 119.914 -0.209 0.000 2.358 73 V HA -0.235 3.884 4.120 -0.002 0.000 0.246 73 V C 2.177 178.153 176.094 -0.197 0.000 1.047 73 V CA 1.042 63.182 62.300 -0.266 0.000 1.035 73 V CB -0.349 31.195 31.823 -0.464 0.000 0.658 73 V HN 0.261 nan 8.190 nan 0.000 0.452 74 I N 0.720 121.144 120.570 -0.242 0.000 2.145 74 I HA -0.272 3.897 4.170 -0.002 0.000 0.244 74 I C 2.803 178.864 176.117 -0.093 0.000 1.075 74 I CA 2.148 63.340 61.300 -0.181 0.000 1.332 74 I CB -1.560 36.316 38.000 -0.207 0.000 1.033 74 I HN 0.464 nan 8.210 nan 0.000 0.410 75 E N 0.924 121.074 120.200 -0.084 0.000 2.110 75 E HA -0.173 4.176 4.350 -0.002 0.000 0.193 75 E C 2.383 178.964 176.600 -0.032 0.000 0.988 75 E CA 0.927 57.299 56.400 -0.047 0.000 0.804 75 E CB -0.488 29.188 29.700 -0.041 0.000 0.745 75 E HN 0.611 nan 8.360 nan 0.000 0.458 76 L N -0.302 120.892 121.223 -0.047 0.000 2.083 76 L HA -0.104 4.235 4.340 -0.002 0.000 0.209 76 L C 2.859 179.726 176.870 -0.005 0.000 1.083 76 L CA 1.425 56.245 54.840 -0.033 0.000 0.752 76 L CB -0.452 41.573 42.059 -0.057 0.000 0.899 76 L HN 0.303 nan 8.230 nan 0.000 0.433 77 L N -0.734 120.491 121.223 0.003 0.000 2.072 77 L HA -0.183 4.156 4.340 -0.002 0.000 0.205 77 L C 2.487 179.445 176.870 0.147 0.000 1.079 77 L CA 0.913 55.795 54.840 0.071 0.000 0.752 77 L CB -0.325 41.778 42.059 0.073 0.000 0.906 77 L HN 0.250 nan 8.230 nan 0.000 0.436 78 L N -0.654 120.612 121.223 0.070 0.000 2.056 78 L HA -0.196 4.142 4.340 -0.002 0.000 0.207 78 L C 2.783 179.682 176.870 0.049 0.000 1.078 78 L CA 1.083 55.954 54.840 0.052 0.000 0.749 78 L CB -0.685 41.377 42.059 0.005 0.000 0.901 78 L HN 0.058 nan 8.230 nan 0.000 0.433 79 K N -0.436 119.984 120.400 0.033 0.000 2.362 79 K HA -0.010 4.309 4.320 -0.002 0.000 0.200 79 K C 1.204 177.829 176.600 0.043 0.000 1.046 79 K CA 0.272 56.575 56.287 0.026 0.000 0.952 79 K CB -0.384 32.122 32.500 0.011 0.000 0.753 79 K HN 0.348 nan 8.250 nan 0.000 0.466 80 S N -0.485 115.259 115.700 0.073 0.000 2.589 80 S HA 0.425 4.894 4.470 -0.002 0.000 0.265 80 S C 0.990 175.661 174.600 0.118 0.000 1.342 80 S CA -0.207 58.048 58.200 0.091 0.000 1.005 80 S CB 0.763 64.026 63.200 0.105 0.000 0.909 80 S HN 0.503 nan 8.310 nan 0.000 0.555 81 G N 1.268 110.128 108.800 0.100 0.000 2.666 81 G HA2 0.303 4.262 3.960 -0.002 0.000 0.207 81 G HA3 0.303 4.262 3.960 -0.002 0.000 0.207 81 G C 1.243 176.223 174.900 0.134 0.000 1.481 81 G CA 0.271 45.423 45.100 0.086 0.000 1.071 81 G HN 0.891 nan 8.290 nan 0.000 0.572 82 N N -0.807 117.950 118.700 0.094 0.000 2.080 82 N HA 0.223 4.962 4.740 -0.002 0.000 0.189 82 N C 1.396 177.010 175.510 0.173 0.000 1.036 82 N CA 2.077 55.194 53.050 0.111 0.000 0.846 82 N CB -0.742 37.789 38.487 0.073 0.000 1.015 82 N HN 0.955 nan 8.380 nan 0.000 0.423 83 K N 0.526 120.973 120.400 0.079 0.000 2.201 83 K HA 0.709 5.028 4.320 -0.002 0.000 0.278 83 K C -0.657 175.925 176.600 -0.031 0.000 1.027 83 K CA -0.280 55.990 56.287 -0.027 0.000 0.909 83 K CB 1.029 33.447 32.500 -0.137 0.000 1.062 83 K HN 0.762 nan 8.250 nan 0.000 0.465 84 V N 1.560 121.405 119.914 -0.115 0.000 2.656 84 V HA 0.662 4.781 4.120 -0.002 0.000 0.307 84 V C -0.692 175.288 176.094 -0.191 0.000 1.051 84 V CA -0.449 61.741 62.300 -0.183 0.000 0.893 84 V CB 2.267 33.844 31.823 -0.410 0.000 0.999 84 V HN 0.913 nan 8.190 nan 0.000 0.426 85 S N 7.374 122.991 115.700 -0.139 0.000 2.433 85 S HA 0.678 5.147 4.470 -0.002 0.000 0.310 85 S C -0.525 174.011 174.600 -0.107 0.000 1.097 85 S CA -0.332 57.797 58.200 -0.119 0.000 1.103 85 S CB 0.809 63.957 63.200 -0.087 0.000 0.992 85 S HN 0.594 nan 8.310 nan 0.000 0.469 86 I N 2.746 123.244 120.570 -0.120 0.000 2.436 86 I HA 0.286 4.455 4.170 -0.002 0.000 0.289 86 I C -0.150 175.921 176.117 -0.078 0.000 1.010 86 I CA -0.493 60.744 61.300 -0.105 0.000 1.098 86 I CB 2.079 39.974 38.000 -0.175 0.000 1.266 86 I HN 0.393 nan 8.210 nan 0.000 0.434 87 T N 4.148 118.688 114.554 -0.023 0.000 2.771 87 T HA 0.436 4.785 4.350 -0.002 0.000 0.291 87 T C 0.208 174.911 174.700 0.006 0.000 0.954 87 T CA -0.487 61.606 62.100 -0.011 0.000 1.045 87 T CB 0.949 69.820 68.868 0.005 0.000 0.917 87 T HN 0.743 nan 8.240 nan 0.000 0.484 88 T N -0.163 114.375 114.554 -0.027 0.000 2.930 88 T HA 0.792 5.141 4.350 -0.002 0.000 0.290 88 T C -0.423 174.258 174.700 -0.031 0.000 1.052 88 T CA -0.860 61.219 62.100 -0.036 0.000 1.017 88 T CB 2.181 71.008 68.868 -0.067 0.000 1.137 88 T HN 0.466 nan 8.240 nan 0.000 0.511 89 T N 1.721 116.245 114.554 -0.050 0.000 2.916 89 T HA 0.691 5.040 4.350 -0.002 0.000 0.305 89 T C -2.970 171.670 174.700 -0.100 0.000 1.119 89 T CA -1.573 60.493 62.100 -0.057 0.000 1.008 89 T CB 1.623 70.464 68.868 -0.045 0.000 1.129 89 T HN 0.546 nan 8.240 nan 0.000 0.480 90 P HA 0.417 nan 4.420 nan 0.000 0.278 90 P C -0.684 176.565 177.300 -0.085 0.000 1.266 90 P CA -0.606 62.465 63.100 -0.047 0.000 0.807 90 P CB 0.261 31.974 31.700 0.022 0.000 1.094 91 F N 0.883 120.828 119.950 -0.007 0.000 2.538 91 F HA 0.073 4.598 4.527 -0.003 0.000 0.382 91 F C 1.160 176.955 175.800 -0.009 0.000 1.069 91 F CA 1.151 59.139 58.000 -0.019 0.000 1.138 91 F CB -0.214 38.772 39.000 -0.025 0.000 1.068 91 F HN 0.130 nan 8.300 nan 0.000 0.556 92 E N 3.254 123.529 120.200 0.125 0.000 2.528 92 E HA 0.158 4.507 4.350 -0.002 0.000 0.277 92 E C -0.691 175.953 176.600 0.074 0.000 0.980 92 E CA -0.450 56.002 56.400 0.085 0.000 0.796 92 E CB 0.818 30.547 29.700 0.049 0.000 1.427 92 E HN 0.504 nan 8.360 nan 0.000 0.394 93 N N 1.708 120.456 118.700 0.080 0.000 2.401 93 N HA 0.073 4.812 4.740 -0.002 0.000 0.264 93 N C -0.658 174.882 175.510 0.050 0.000 1.238 93 N CA -0.042 53.049 53.050 0.068 0.000 0.889 93 N CB 1.184 39.720 38.487 0.081 0.000 1.196 93 N HN 0.228 nan 8.380 nan 0.000 0.511 94 T N 1.522 116.102 114.554 0.043 0.000 2.853 94 T HA 0.068 4.417 4.350 -0.002 0.000 0.298 94 T C 0.645 175.362 174.700 0.029 0.000 0.978 94 T CA 0.258 62.377 62.100 0.033 0.000 1.152 94 T CB 1.305 70.190 68.868 0.028 0.000 0.914 94 T HN 0.062 nan 8.240 nan 0.000 0.539 95 E N 2.057 122.272 120.200 0.026 0.000 2.280 95 E HA 0.244 4.593 4.350 -0.002 0.000 0.264 95 E C -0.154 176.457 176.600 0.019 0.000 1.064 95 E CA -0.514 55.900 56.400 0.023 0.000 0.900 95 E CB 0.982 30.695 29.700 0.022 0.000 1.123 95 E HN 0.405 nan 8.360 nan 0.000 0.418 96 T N 1.267 115.832 114.554 0.017 0.000 2.875 96 T HA 0.177 4.526 4.350 -0.002 0.000 0.307 96 T C 0.005 174.713 174.700 0.012 0.000 1.013 96 T CA -0.026 62.082 62.100 0.014 0.000 0.970 96 T CB 0.149 69.024 68.868 0.013 0.000 0.986 96 T HN 0.183 nan 8.240 nan 0.000 0.536 97 S N 3.195 118.902 115.700 0.012 0.000 2.451 97 S HA 0.751 5.220 4.470 -0.002 0.000 0.301 97 S C 0.043 174.649 174.600 0.009 0.000 1.116 97 S CA -0.661 57.545 58.200 0.010 0.000 1.093 97 S CB 0.387 63.594 63.200 0.011 0.000 1.017 97 S HN 0.582 nan 8.310 nan 0.000 0.482 98 V N 0.000 119.919 119.914 0.008 0.000 2.409 98 V HA 0.000 4.119 4.120 -0.002 0.000 0.244 98 V CA 0.000 62.304 62.300 0.007 0.000 1.235 98 V CB 0.000 31.827 31.823 0.006 0.000 1.184 98 V HN 0.000 nan 8.190 nan 0.000 0.556