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 2ali_1_A DATA FIRST_RESID 5 DATA SEQUENCE QLLHTAHIPV RWGDXDSYGH VNNTLYFQYL EEARVAWFET LGIDLEGAAE DATA SEQUENCE GPVVLQSLHT YLKPVVHPAT VVVELYAGRL GTSSLVLEHR LHTLEDPQGT DATA SEQUENCE YGEGHCKLVW VRHAENRSTP VPDSIRAAIA 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 5 Q HA 0.000 nan 4.340 nan 0.000 0.214 5 Q C 0.000 176.118 176.000 0.197 0.000 1.003 5 Q CA 0.000 55.897 55.803 0.156 0.000 1.022 5 Q CB 0.000 28.791 28.738 0.088 0.000 1.108 6 L N 5.450 126.744 121.223 0.119 0.000 2.433 6 L HA 0.224 4.556 4.340 -0.014 0.000 0.275 6 L C -0.249 176.508 176.870 -0.187 0.000 1.128 6 L CA 0.639 55.355 54.840 -0.207 0.000 0.875 6 L CB 0.501 42.446 42.059 -0.190 0.000 1.171 6 L HN 0.953 nan 8.230 nan 0.000 0.463 7 L N 4.580 125.615 121.223 -0.314 0.000 2.253 7 L HA 0.199 4.531 4.340 -0.014 0.000 0.205 7 L C 0.510 177.254 176.870 -0.211 0.000 1.078 7 L CA 0.114 54.773 54.840 -0.301 0.000 0.805 7 L CB -0.079 41.568 42.059 -0.686 0.000 0.963 7 L HN 0.636 nan 8.230 nan 0.000 0.459 8 H N -1.091 117.734 119.070 -0.408 0.000 3.079 8 H HA 0.265 4.812 4.556 -0.015 0.000 0.356 8 H C -1.515 173.686 175.328 -0.213 0.000 1.221 8 H CA -0.382 55.523 56.048 -0.238 0.000 1.185 8 H CB 2.221 31.849 29.762 -0.222 0.000 1.882 8 H HN -0.221 nan 8.280 nan 0.000 0.543 9 T N 2.694 116.890 114.554 -0.597 0.000 2.809 9 T HA 0.610 4.951 4.350 -0.014 0.000 0.284 9 T C -0.517 173.945 174.700 -0.397 0.000 0.992 9 T CA -0.476 61.418 62.100 -0.343 0.000 0.957 9 T CB 1.162 69.909 68.868 -0.203 0.000 0.942 9 T HN 0.622 nan 8.240 nan 0.000 0.439 10 A N 2.946 125.724 122.820 -0.070 0.000 2.340 10 A HA 0.710 5.022 4.320 -0.014 0.000 0.331 10 A C -0.789 176.875 177.584 0.134 0.000 1.140 10 A CA -0.730 51.330 52.037 0.039 0.000 0.801 10 A CB 0.755 19.851 19.000 0.158 0.000 1.234 10 A HN 0.984 nan 8.150 nan 0.000 0.469 11 H N 1.952 120.972 119.070 -0.082 0.000 2.511 11 H HA 0.416 4.963 4.556 -0.015 0.000 0.328 11 H C -1.028 174.225 175.328 -0.124 0.000 1.044 11 H CA -0.735 55.241 56.048 -0.119 0.000 1.212 11 H CB 1.374 31.079 29.762 -0.095 0.000 1.428 11 H HN 0.378 nan 8.280 nan 0.000 0.483 12 I N 5.442 125.950 120.570 -0.105 0.000 2.437 12 I HA 0.211 4.373 4.170 -0.014 0.000 0.279 12 I C -2.525 173.423 176.117 -0.282 0.000 1.028 12 I CA -2.649 58.536 61.300 -0.192 0.000 1.142 12 I CB 0.992 38.801 38.000 -0.317 0.000 1.266 12 I HN 0.325 nan 8.210 nan 0.000 0.461 13 P HA 0.068 nan 4.420 nan 0.000 0.265 13 P C -0.009 177.195 177.300 -0.160 0.000 1.193 13 P CA -0.023 62.993 63.100 -0.140 0.000 0.765 13 P CB 0.719 32.388 31.700 -0.052 0.000 0.823 14 V N 5.397 125.230 119.914 -0.136 0.000 2.614 14 V HA 0.162 4.274 4.120 -0.014 0.000 0.291 14 V C 1.014 177.237 176.094 0.216 0.000 1.049 14 V CA 0.037 62.339 62.300 0.002 0.000 1.038 14 V CB 0.298 32.139 31.823 0.030 0.000 0.980 14 V HN 0.474 nan 8.190 nan 0.000 0.481 15 R N 2.282 122.915 120.500 0.222 0.000 2.540 15 R HA 0.185 4.517 4.340 -0.014 0.000 0.287 15 R C 0.433 176.805 176.300 0.120 0.000 0.980 15 R CA -0.567 55.665 56.100 0.221 0.000 0.966 15 R CB 1.337 31.720 30.300 0.139 0.000 1.106 15 R HN 0.861 nan 8.270 nan 0.000 0.480 16 W N 2.738 123.817 121.300 -0.368 0.000 2.342 16 W HA -0.082 4.567 4.660 -0.018 0.000 0.297 16 W C 1.606 177.987 176.519 -0.230 0.000 1.213 16 W CA 2.055 59.007 57.345 -0.654 0.000 1.251 16 W CB -0.149 28.908 29.460 -0.670 0.000 1.136 16 W HN 0.783 nan 8.180 nan 0.000 0.526 17 G N 0.070 108.932 108.800 0.105 0.000 2.679 17 G HA2 -0.131 3.821 3.960 -0.014 0.000 0.212 17 G HA3 -0.131 3.821 3.960 -0.014 0.000 0.212 17 G C 0.437 175.274 174.900 -0.106 0.000 1.137 17 G CA 0.292 45.395 45.100 0.005 0.000 0.787 17 G HN 0.104 nan 8.290 nan 0.000 0.534 21 S N -1.600 113.919 115.700 -0.301 0.000 2.507 21 S HA -0.136 4.326 4.470 -0.014 0.000 0.235 21 S C 1.186 175.637 174.600 -0.249 0.000 0.988 21 S CA 0.546 58.584 58.200 -0.269 0.000 0.944 21 S CB -0.741 62.307 63.200 -0.253 0.000 0.762 21 S HN 0.454 nan 8.310 nan 0.000 0.526 22 Y N 2.043 122.204 120.300 -0.231 0.000 2.509 22 Y HA 0.288 4.831 4.550 -0.013 0.000 0.293 22 Y C 2.141 177.625 175.900 -0.694 0.000 1.133 22 Y CA -0.463 57.411 58.100 -0.377 0.000 1.283 22 Y CB -0.941 37.310 38.460 -0.349 0.000 1.001 22 Y HN 0.444 nan 8.280 nan 0.000 0.555 23 G N -0.074 108.512 108.800 -0.357 0.000 2.147 23 G HA2 -0.237 3.715 3.960 -0.014 0.000 0.244 23 G HA3 -0.237 3.715 3.960 -0.014 0.000 0.244 23 G C -0.138 174.592 174.900 -0.283 0.000 1.005 23 G CA 0.377 45.287 45.100 -0.318 0.000 0.713 23 G HN 0.482 nan 8.290 nan 0.000 0.515 24 H N -1.666 117.443 119.070 0.064 0.000 2.908 24 H HA 0.592 5.139 4.556 -0.015 0.000 0.350 24 H C 0.238 175.596 175.328 0.049 0.000 1.217 24 H CA -0.776 55.320 56.048 0.080 0.000 1.168 24 H CB 0.982 30.819 29.762 0.125 0.000 1.891 24 H HN 0.101 nan 8.280 nan 0.000 0.566 25 V N 2.185 122.218 119.914 0.198 0.000 2.617 25 V HA -0.129 3.983 4.120 -0.014 0.000 0.304 25 V C 1.195 177.320 176.094 0.052 0.000 1.040 25 V CA 0.136 62.457 62.300 0.035 0.000 1.149 25 V CB -0.122 31.654 31.823 -0.078 0.000 0.914 25 V HN 0.683 nan 8.190 nan 0.000 0.487 26 N N 4.550 123.222 118.700 -0.045 0.000 2.492 26 N HA -0.006 4.726 4.740 -0.014 0.000 0.260 26 N C 0.915 176.460 175.510 0.058 0.000 1.215 26 N CA -0.437 52.620 53.050 0.011 0.000 0.923 26 N CB 0.553 39.005 38.487 -0.057 0.000 1.092 26 N HN 0.622 nan 8.380 nan 0.000 0.448 27 N N 2.093 120.888 118.700 0.158 0.000 2.205 27 N HA -0.120 4.612 4.740 -0.014 0.000 0.186 27 N C 1.186 176.914 175.510 0.363 0.000 1.015 27 N CA 1.273 54.495 53.050 0.287 0.000 0.862 27 N CB -0.404 38.045 38.487 -0.063 0.000 0.986 27 N HN 0.584 nan 8.380 nan 0.000 0.429 28 T N 1.922 116.599 114.554 0.206 0.000 2.720 28 T HA -0.061 4.281 4.350 -0.014 0.000 0.268 28 T C 1.857 176.608 174.700 0.085 0.000 1.037 28 T CA 0.457 62.693 62.100 0.227 0.000 1.144 28 T CB -0.101 68.823 68.868 0.093 0.000 0.864 28 T HN 0.118 nan 8.240 nan 0.000 0.444 29 L N 0.192 121.303 121.223 -0.188 0.000 2.187 29 L HA -0.088 4.243 4.340 -0.014 0.000 0.213 29 L C 2.157 178.443 176.870 -0.975 0.000 1.100 29 L CA 1.768 56.274 54.840 -0.556 0.000 0.765 29 L CB -1.185 40.479 42.059 -0.659 0.000 0.904 29 L HN 0.386 nan 8.230 nan 0.000 0.437 30 Y N -1.197 118.723 120.300 -0.633 0.000 2.256 30 Y HA -0.235 4.316 4.550 0.001 0.000 0.288 30 Y C 2.345 177.836 175.900 -0.683 0.000 1.155 30 Y CA 1.296 58.954 58.100 -0.736 0.000 1.203 30 Y CB -0.729 37.265 38.460 -0.776 0.000 0.980 30 Y HN 0.041 nan 8.280 nan 0.000 0.530 31 F N -0.387 119.447 119.950 -0.195 0.000 2.325 31 F HA -0.165 4.344 4.527 -0.030 0.000 0.299 31 F C 2.501 178.225 175.800 -0.127 0.000 1.090 31 F CA 1.326 59.235 58.000 -0.152 0.000 1.392 31 F CB -0.677 38.273 39.000 -0.082 0.000 1.053 31 F HN 0.084 nan 8.300 nan 0.000 0.521 32 Q N -0.692 119.087 119.800 -0.035 0.000 2.083 32 Q HA -0.193 4.139 4.340 -0.014 0.000 0.198 32 Q C 2.054 178.101 176.000 0.077 0.000 0.969 32 Q CA 1.488 57.284 55.803 -0.012 0.000 0.838 32 Q CB -0.220 28.478 28.738 -0.067 0.000 0.900 32 Q HN 0.347 nan 8.270 nan 0.000 0.436 33 Y N 0.703 120.960 120.300 -0.072 0.000 2.165 33 Y HA -0.245 4.302 4.550 -0.005 0.000 0.286 33 Y C 2.083 177.934 175.900 -0.082 0.000 1.155 33 Y CA 0.885 58.935 58.100 -0.083 0.000 1.164 33 Y CB -0.831 37.562 38.460 -0.112 0.000 0.978 33 Y HN 0.152 nan 8.280 nan 0.000 0.513 34 L N -0.203 121.039 121.223 0.031 0.000 2.056 34 L HA -0.194 4.138 4.340 -0.014 0.000 0.207 34 L C 2.531 179.400 176.870 -0.001 0.000 1.078 34 L CA 1.731 56.532 54.840 -0.066 0.000 0.749 34 L CB -0.553 41.381 42.059 -0.209 0.000 0.901 34 L HN 0.230 nan 8.230 nan 0.000 0.433 35 E N 0.459 120.684 120.200 0.041 0.000 2.051 35 E HA -0.307 4.035 4.350 -0.014 0.000 0.192 35 E C 2.037 178.659 176.600 0.037 0.000 0.991 35 E CA 1.554 57.984 56.400 0.050 0.000 0.799 35 E CB 0.099 29.838 29.700 0.066 0.000 0.748 35 E HN 0.328 nan 8.360 nan 0.000 0.449 36 E N 0.449 120.683 120.200 0.057 0.000 2.085 36 E HA -0.170 4.171 4.350 -0.014 0.000 0.194 36 E C 1.728 178.343 176.600 0.026 0.000 0.994 36 E CA 1.575 58.006 56.400 0.053 0.000 0.801 36 E CB -0.347 29.400 29.700 0.079 0.000 0.743 36 E HN 0.370 nan 8.360 nan 0.000 0.453 37 A N 0.641 123.475 122.820 0.024 0.000 1.898 37 A HA -0.167 4.144 4.320 -0.014 0.000 0.216 37 A C 2.207 179.746 177.584 -0.074 0.000 1.181 37 A CA 1.627 53.681 52.037 0.028 0.000 0.620 37 A CB -0.448 18.576 19.000 0.039 0.000 0.819 37 A HN 0.197 nan 8.150 nan 0.000 0.442 38 R N -0.647 119.780 120.500 -0.122 0.000 2.073 38 R HA -0.092 4.240 4.340 -0.014 0.000 0.234 38 R C 2.047 178.059 176.300 -0.480 0.000 1.134 38 R CA 1.481 57.379 56.100 -0.337 0.000 0.952 38 R CB -0.703 29.403 30.300 -0.324 0.000 0.850 38 R HN 0.383 nan 8.270 nan 0.000 0.433 39 V N 1.273 121.092 119.914 -0.157 0.000 2.332 39 V HA -0.284 3.828 4.120 -0.014 0.000 0.248 39 V C 2.511 178.594 176.094 -0.018 0.000 1.055 39 V CA 2.026 64.335 62.300 0.016 0.000 1.038 39 V CB -0.782 31.087 31.823 0.076 0.000 0.651 39 V HN 0.429 nan 8.190 nan 0.000 0.450 40 A N -0.860 121.917 122.820 -0.071 0.000 1.883 40 A HA -0.293 4.019 4.320 -0.014 0.000 0.217 40 A C 1.951 179.382 177.584 -0.256 0.000 1.186 40 A CA 2.100 54.081 52.037 -0.093 0.000 0.624 40 A CB -0.940 18.058 19.000 -0.003 0.000 0.822 40 A HN 0.725 nan 8.150 nan 0.000 0.444 41 W N 0.284 121.136 121.300 -0.747 0.000 2.333 41 W HA -0.192 4.458 4.660 -0.017 0.000 0.316 41 W C 1.690 178.112 176.519 -0.162 0.000 1.215 41 W CA 1.903 58.846 57.345 -0.670 0.000 1.278 41 W CB -0.784 28.312 29.460 -0.607 0.000 1.154 41 W HN 0.296 nan 8.180 nan 0.000 0.486 42 F N 1.101 120.906 119.950 -0.242 0.000 2.120 42 F HA -0.216 4.301 4.527 -0.016 0.000 0.300 42 F C 2.532 178.199 175.800 -0.222 0.000 1.095 42 F CA 1.891 59.702 58.000 -0.316 0.000 1.249 42 F CB -1.602 37.326 39.000 -0.121 0.000 0.995 42 F HN 0.106 nan 8.300 nan 0.000 0.480 43 E N 0.252 120.482 120.200 0.050 0.000 2.077 43 E HA -0.223 4.119 4.350 -0.014 0.000 0.193 43 E C 2.165 178.759 176.600 -0.010 0.000 0.989 43 E CA 1.960 58.373 56.400 0.023 0.000 0.800 43 E CB -0.142 29.576 29.700 0.030 0.000 0.746 43 E HN 0.479 nan 8.360 nan 0.000 0.452 44 T N -0.843 113.693 114.554 -0.030 0.000 2.881 44 T HA -0.109 4.233 4.350 -0.014 0.000 0.270 44 T C 1.771 176.448 174.700 -0.038 0.000 1.068 44 T CA 0.953 63.055 62.100 0.003 0.000 1.131 44 T CB -0.240 68.680 68.868 0.086 0.000 0.871 44 T HN 0.175 nan 8.240 nan 0.000 0.479 45 L N 0.587 121.739 121.223 -0.118 0.000 2.611 45 L HA 0.407 4.739 4.340 -0.014 0.000 0.229 45 L C 1.902 178.723 176.870 -0.081 0.000 1.137 45 L CA 0.176 54.938 54.840 -0.129 0.000 0.901 45 L CB -0.613 41.290 42.059 -0.260 0.000 1.098 45 L HN 0.546 nan 8.230 nan 0.000 0.456 46 G N 1.469 110.240 108.800 -0.048 0.000 2.203 46 G HA2 -0.309 3.643 3.960 -0.014 0.000 0.263 46 G HA3 -0.309 3.643 3.960 -0.014 0.000 0.263 46 G C 0.180 175.059 174.900 -0.034 0.000 1.012 46 G CA 0.017 45.099 45.100 -0.029 0.000 0.749 46 G HN 0.380 nan 8.290 nan 0.000 0.512 47 I N 1.859 122.403 120.570 -0.043 0.000 2.294 47 I HA 0.229 4.391 4.170 -0.014 0.000 0.295 47 I C -0.463 175.642 176.117 -0.020 0.000 1.098 47 I CA -0.387 60.876 61.300 -0.062 0.000 1.277 47 I CB 0.502 38.405 38.000 -0.160 0.000 1.434 47 I HN 0.010 nan 8.210 nan 0.000 0.498 48 D N 7.524 127.914 120.400 -0.017 0.000 2.256 48 D HA 0.263 4.895 4.640 -0.014 0.000 0.240 48 D C 0.648 176.942 176.300 -0.010 0.000 1.062 48 D CA -0.414 53.589 54.000 0.004 0.000 0.832 48 D CB 2.507 43.311 40.800 0.007 0.000 1.135 48 D HN 0.389 nan 8.370 nan 0.000 0.484 49 L N 1.077 122.301 121.223 0.001 0.000 2.645 49 L HA 0.097 4.429 4.340 -0.014 0.000 0.234 49 L C 1.401 178.263 176.870 -0.013 0.000 1.165 49 L CA 0.179 55.009 54.840 -0.018 0.000 0.944 49 L CB -0.332 41.726 42.059 -0.002 0.000 1.149 49 L HN 0.311 nan 8.230 nan 0.000 0.446 50 E N 1.390 121.588 120.200 -0.004 0.000 2.352 50 E HA 0.064 4.406 4.350 -0.014 0.000 0.197 50 E C 1.113 177.711 176.600 -0.004 0.000 1.224 50 E CA 0.381 56.779 56.400 -0.003 0.000 1.118 50 E CB -0.291 29.411 29.700 0.002 0.000 1.198 50 E HN 0.475 nan 8.360 nan 0.000 0.454 51 G N -0.229 108.568 108.800 -0.005 0.000 2.141 51 G HA2 -0.236 3.715 3.960 -0.014 0.000 0.195 51 G HA3 -0.236 3.715 3.960 -0.014 0.000 0.195 51 G C 0.216 175.135 174.900 0.033 0.000 1.012 51 G CA -0.225 44.877 45.100 0.003 0.000 0.696 51 G HN 0.486 nan 8.290 nan 0.000 0.508 52 A N -0.032 122.815 122.820 0.045 0.000 2.483 52 A HA 0.769 5.081 4.320 -0.014 0.000 0.238 52 A C 1.829 179.471 177.584 0.096 0.000 1.070 52 A CA 0.968 53.035 52.037 0.050 0.000 0.770 52 A CB 0.387 19.404 19.000 0.028 0.000 1.008 52 A HN 1.856 nan 8.150 nan 0.000 0.497 53 A N 1.658 124.508 122.820 0.049 0.000 2.019 53 A HA 0.040 4.352 4.320 -0.014 0.000 0.219 53 A C 0.727 178.270 177.584 -0.069 0.000 1.164 53 A CA 1.705 53.763 52.037 0.034 0.000 0.644 53 A CB -0.347 18.657 19.000 0.006 0.000 0.805 53 A HN 0.864 nan 8.150 nan 0.000 0.449 54 E N -2.548 117.587 120.200 -0.109 0.000 2.343 54 E HA 0.622 4.964 4.350 -0.014 0.000 0.270 54 E C -0.162 176.328 176.600 -0.184 0.000 0.895 54 E CA -0.421 55.828 56.400 -0.253 0.000 0.767 54 E CB 2.049 31.701 29.700 -0.080 0.000 1.248 54 E HN 0.394 nan 8.360 nan 0.000 0.440 55 G N 1.149 109.754 108.800 -0.325 0.000 2.320 55 G HA2 0.316 4.268 3.960 -0.014 0.000 0.296 55 G HA3 0.316 4.268 3.960 -0.014 0.000 0.296 55 G C -3.143 171.283 174.900 -0.791 0.000 1.306 55 G CA -0.901 44.000 45.100 -0.333 0.000 0.836 55 G HN 0.331 nan 8.290 nan 0.000 0.517 56 P HA 0.515 nan 4.420 nan 0.000 0.279 56 P C -0.631 176.342 177.300 -0.544 0.000 1.239 56 P CA -0.273 61.949 63.100 -1.464 0.000 0.789 56 P CB 1.905 32.562 31.700 -1.738 0.000 0.933 57 V N 3.983 123.687 119.914 -0.351 0.000 2.604 57 V HA 0.171 4.282 4.120 -0.014 0.000 0.305 57 V C 0.323 176.382 176.094 -0.058 0.000 1.043 57 V CA -0.977 61.252 62.300 -0.118 0.000 0.888 57 V CB 2.344 34.147 31.823 -0.033 0.000 0.995 57 V HN 0.258 nan 8.190 nan 0.000 0.429 58 V N 5.797 125.708 119.914 -0.005 0.000 2.479 58 V HA 0.045 4.157 4.120 -0.014 0.000 0.281 58 V C 0.929 177.046 176.094 0.038 0.000 1.031 58 V CA 0.313 62.637 62.300 0.040 0.000 1.038 58 V CB 0.924 32.779 31.823 0.053 0.000 0.981 58 V HN 0.798 nan 8.190 nan 0.000 0.478 59 L N 4.173 125.433 121.223 0.063 0.000 2.253 59 L HA 0.316 4.647 4.340 -0.014 0.000 0.205 59 L C 0.739 177.651 176.870 0.070 0.000 1.078 59 L CA 1.417 56.293 54.840 0.061 0.000 0.805 59 L CB 0.057 42.159 42.059 0.073 0.000 0.963 59 L HN 0.788 nan 8.230 nan 0.000 0.459 60 Q N -0.788 119.075 119.800 0.106 0.000 2.353 60 Q HA 0.468 4.800 4.340 -0.014 0.000 0.275 60 Q C -1.675 174.415 176.000 0.150 0.000 1.029 60 Q CA -0.478 55.396 55.803 0.119 0.000 0.848 60 Q CB 2.028 30.864 28.738 0.164 0.000 1.390 60 Q HN 0.112 nan 8.270 nan 0.000 0.401 61 S N 2.485 118.237 115.700 0.087 0.000 2.532 61 S HA 0.685 5.147 4.470 -0.014 0.000 0.299 61 S C -1.608 173.036 174.600 0.073 0.000 1.105 61 S CA -0.599 57.670 58.200 0.115 0.000 1.018 61 S CB 1.336 64.569 63.200 0.055 0.000 1.021 61 S HN 0.533 nan 8.310 nan 0.000 0.483 62 L N 3.478 124.684 121.223 -0.027 0.000 2.385 62 L HA 0.730 5.062 4.340 -0.014 0.000 0.273 62 L C -1.263 175.667 176.870 0.100 0.000 0.990 62 L CA -0.183 54.605 54.840 -0.086 0.000 0.821 62 L CB 1.702 43.457 42.059 -0.507 0.000 1.279 62 L HN 0.831 nan 8.230 nan 0.000 0.412 63 H N 1.631 120.725 119.070 0.041 0.000 2.877 63 H HA 0.636 5.189 4.556 -0.006 0.000 0.347 63 H C -1.391 173.778 175.328 -0.264 0.000 1.042 63 H CA -0.251 55.718 56.048 -0.132 0.000 1.276 63 H CB 1.724 31.239 29.762 -0.411 0.000 1.681 63 H HN 0.680 nan 8.280 nan 0.000 0.521 64 T N 5.428 119.539 114.554 -0.739 0.000 2.749 64 T HA 0.222 4.564 4.350 -0.014 0.000 0.287 64 T C -0.799 173.457 174.700 -0.741 0.000 0.970 64 T CA -0.385 61.399 62.100 -0.528 0.000 0.980 64 T CB -0.025 68.662 68.868 -0.302 0.000 0.924 64 T HN 0.361 nan 8.240 nan 0.000 0.456 65 Y N 3.050 123.181 120.300 -0.281 0.000 2.383 65 Y HA 0.353 4.891 4.550 -0.020 0.000 0.344 65 Y C 0.978 176.769 175.900 -0.181 0.000 0.986 65 Y CA -0.656 57.311 58.100 -0.222 0.000 1.175 65 Y CB 0.646 39.037 38.460 -0.115 0.000 1.152 65 Y HN 0.553 nan 8.280 nan 0.000 0.511 66 L N 2.138 123.320 121.223 -0.070 0.000 2.547 66 L HA 0.305 4.637 4.340 -0.014 0.000 0.218 66 L C -0.042 176.750 176.870 -0.130 0.000 1.048 66 L CA 0.406 55.185 54.840 -0.102 0.000 0.859 66 L CB 0.391 42.368 42.059 -0.137 0.000 1.128 66 L HN 0.389 nan 8.230 nan 0.000 0.483 67 K N 0.672 120.990 120.400 -0.136 0.000 2.525 67 K HA 0.396 4.708 4.320 -0.014 0.000 0.254 67 K C -2.697 173.928 176.600 0.042 0.000 0.934 67 K CA -1.699 54.469 56.287 -0.198 0.000 0.802 67 K CB 2.471 34.584 32.500 -0.645 0.000 1.295 67 K HN -0.265 nan 8.250 nan 0.000 0.433 68 P HA 0.175 nan 4.420 nan 0.000 0.277 68 P C -0.616 176.893 177.300 0.348 0.000 1.240 68 P CA -0.494 62.699 63.100 0.155 0.000 0.798 68 P CB 0.940 32.541 31.700 -0.164 0.000 0.979 69 V N 2.425 122.588 119.914 0.416 0.000 2.547 69 V HA 0.358 4.470 4.120 -0.014 0.000 0.299 69 V C 0.254 176.493 176.094 0.242 0.000 1.040 69 V CA -0.646 61.841 62.300 0.312 0.000 0.913 69 V CB 2.032 34.019 31.823 0.273 0.000 0.992 69 V HN 0.282 nan 8.190 nan 0.000 0.449 70 V N 3.456 123.479 119.914 0.182 0.000 2.588 70 V HA 0.368 4.480 4.120 -0.014 0.000 0.304 70 V C -0.040 176.141 176.094 0.144 0.000 1.042 70 V CA -0.776 61.631 62.300 0.179 0.000 0.877 70 V CB 1.652 33.586 31.823 0.185 0.000 0.996 70 V HN 0.915 nan 8.190 nan 0.000 0.425 71 H N 6.252 125.358 119.070 0.060 0.000 2.871 71 H HA 0.206 4.755 4.556 -0.011 0.000 0.355 71 H C -2.152 173.236 175.328 0.101 0.000 1.092 71 H CA -0.831 55.260 56.048 0.072 0.000 1.420 71 H CB 1.689 31.502 29.762 0.085 0.000 1.400 71 H HN 0.445 nan 8.280 nan 0.000 0.604 72 P HA 0.418 nan 4.420 nan 0.000 0.278 72 P C -1.521 175.612 177.300 -0.279 0.000 1.238 72 P CA -0.536 62.126 63.100 -0.730 0.000 0.794 72 P CB 1.324 32.714 31.700 -0.517 0.000 0.955 73 A N 1.092 123.768 122.820 -0.240 0.000 2.586 73 A HA 0.641 4.953 4.320 -0.014 0.000 0.291 73 A C -1.137 176.335 177.584 -0.186 0.000 1.062 73 A CA -0.525 51.413 52.037 -0.166 0.000 0.666 73 A CB 1.000 19.926 19.000 -0.123 0.000 1.281 73 A HN 0.390 nan 8.150 nan 0.000 0.421 74 T N 1.309 115.737 114.554 -0.210 0.000 2.815 74 T HA 0.515 4.856 4.350 -0.014 0.000 0.289 74 T C -0.406 174.098 174.700 -0.326 0.000 1.000 74 T CA -0.280 61.669 62.100 -0.252 0.000 0.958 74 T CB 1.056 69.788 68.868 -0.227 0.000 0.944 74 T HN 0.645 nan 8.240 nan 0.000 0.442 75 V N 4.188 123.874 119.914 -0.380 0.000 2.583 75 V HA 0.293 4.405 4.120 -0.014 0.000 0.287 75 V C 0.195 176.064 176.094 -0.375 0.000 1.051 75 V CA -0.429 61.639 62.300 -0.386 0.000 1.010 75 V CB 1.453 33.022 31.823 -0.424 0.000 0.988 75 V HN 0.638 nan 8.190 nan 0.000 0.478 76 V N 5.772 125.414 119.914 -0.454 0.000 2.384 76 V HA 0.367 4.479 4.120 -0.014 0.000 0.287 76 V C -0.156 175.719 176.094 -0.365 0.000 1.020 76 V CA -0.495 61.518 62.300 -0.478 0.000 0.850 76 V CB 1.778 33.090 31.823 -0.852 0.000 0.987 76 V HN 0.595 nan 8.190 nan 0.000 0.436 77 V N 5.192 125.020 119.914 -0.143 0.000 2.347 77 V HA 0.379 4.491 4.120 -0.014 0.000 0.280 77 V C 0.079 176.160 176.094 -0.022 0.000 1.021 77 V CA -0.620 61.652 62.300 -0.046 0.000 0.847 77 V CB 1.427 33.247 31.823 -0.006 0.000 0.990 77 V HN 0.895 nan 8.190 nan 0.000 0.444 78 E N 5.422 125.634 120.200 0.019 0.000 2.146 78 E HA 0.526 4.868 4.350 -0.014 0.000 0.282 78 E C -1.075 175.449 176.600 -0.127 0.000 0.989 78 E CA -0.448 55.902 56.400 -0.083 0.000 0.799 78 E CB 1.771 31.473 29.700 0.003 0.000 1.088 78 E HN 0.534 nan 8.360 nan 0.000 0.397 79 L N 4.002 125.054 121.223 -0.285 0.000 2.282 79 L HA 0.438 4.769 4.340 -0.014 0.000 0.288 79 L C -0.829 175.736 176.870 -0.509 0.000 1.033 79 L CA -0.786 53.889 54.840 -0.274 0.000 0.807 79 L CB 0.347 42.218 42.059 -0.313 0.000 1.209 79 L HN 0.504 nan 8.230 nan 0.000 0.423 80 Y N 1.019 121.260 120.300 -0.099 0.000 2.468 80 Y HA 0.577 5.118 4.550 -0.014 0.000 0.342 80 Y C 0.457 176.297 175.900 -0.099 0.000 1.021 80 Y CA -0.901 57.145 58.100 -0.090 0.000 1.079 80 Y CB 1.927 40.364 38.460 -0.038 0.000 1.226 80 Y HN 0.593 nan 8.280 nan 0.000 0.460 81 A N 1.874 124.738 122.820 0.074 0.000 2.396 81 A HA 0.543 4.855 4.320 -0.014 0.000 0.279 81 A C 0.626 178.255 177.584 0.075 0.000 1.165 81 A CA 0.451 52.516 52.037 0.047 0.000 0.824 81 A CB -0.617 18.416 19.000 0.055 0.000 1.100 81 A HN 0.923 nan 8.150 nan 0.000 0.516 82 G N 1.656 110.496 108.800 0.067 0.000 2.695 82 G HA2 0.487 4.439 3.960 -0.014 0.000 0.213 82 G HA3 0.487 4.439 3.960 -0.014 0.000 0.213 82 G C 0.306 175.232 174.900 0.044 0.000 1.406 82 G CA -0.810 44.317 45.100 0.044 0.000 1.049 82 G HN 1.055 nan 8.290 nan 0.000 0.573 83 R N -0.835 119.680 120.500 0.024 0.000 2.491 83 R HA 0.373 4.705 4.340 -0.014 0.000 0.283 83 R C -1.144 175.189 176.300 0.054 0.000 1.072 83 R CA -0.450 55.667 56.100 0.029 0.000 1.048 83 R CB 0.776 31.082 30.300 0.009 0.000 0.983 83 R HN 0.259 nan 8.270 nan 0.000 0.450 84 L N 3.166 124.419 121.223 0.051 0.000 2.287 84 L HA 0.548 4.880 4.340 -0.014 0.000 0.287 84 L C -0.237 176.659 176.870 0.043 0.000 1.022 84 L CA -0.003 54.872 54.840 0.059 0.000 0.814 84 L CB 1.671 43.761 42.059 0.050 0.000 1.217 84 L HN 0.910 nan 8.230 nan 0.000 0.420 85 G N 1.606 110.438 108.800 0.053 0.000 2.613 85 G HA2 0.388 4.340 3.960 -0.014 0.000 0.303 85 G HA3 0.388 4.340 3.960 -0.014 0.000 0.303 85 G C 0.674 175.590 174.900 0.026 0.000 1.312 85 G CA 0.250 45.375 45.100 0.042 0.000 1.036 85 G HN 0.757 nan 8.290 nan 0.000 0.513 86 T N -2.602 111.964 114.554 0.021 0.000 2.788 86 T HA -0.126 4.215 4.350 -0.014 0.000 0.268 86 T C 1.733 176.434 174.700 0.002 0.000 1.044 86 T CA 2.017 64.119 62.100 0.003 0.000 1.139 86 T CB -0.211 68.660 68.868 0.005 0.000 0.867 86 T HN 1.025 nan 8.240 nan 0.000 0.454 87 S N 0.003 115.734 115.700 0.052 0.000 2.952 87 S HA 0.484 4.946 4.470 -0.014 0.000 0.251 87 S C 0.141 174.884 174.600 0.238 0.000 1.021 87 S CA -0.234 58.033 58.200 0.111 0.000 1.067 87 S CB 0.129 63.398 63.200 0.116 0.000 1.002 87 S HN 0.772 nan 8.310 nan 0.000 0.574 88 S N 0.855 116.676 115.700 0.203 0.000 2.588 88 S HA 0.865 5.327 4.470 -0.014 0.000 0.275 88 S C -1.464 173.287 174.600 0.253 0.000 1.130 88 S CA -0.820 57.543 58.200 0.272 0.000 0.855 88 S CB 1.913 65.217 63.200 0.174 0.000 1.116 88 S HN 0.768 nan 8.310 nan 0.000 0.472 89 L N 1.270 122.686 121.223 0.322 0.000 2.526 89 L HA 0.681 5.012 4.340 -0.014 0.000 0.263 89 L C -1.704 175.314 176.870 0.245 0.000 0.943 89 L CA -0.470 54.541 54.840 0.285 0.000 0.859 89 L CB 2.038 44.350 42.059 0.422 0.000 1.313 89 L HN 0.692 nan 8.230 nan 0.000 0.406 90 V N 6.000 126.004 119.914 0.151 0.000 2.406 90 V HA 0.387 4.499 4.120 -0.014 0.000 0.272 90 V C 0.114 176.288 176.094 0.133 0.000 1.043 90 V CA -0.293 62.070 62.300 0.105 0.000 0.915 90 V CB 1.148 32.957 31.823 -0.023 0.000 0.988 90 V HN 0.601 nan 8.190 nan 0.000 0.466 91 L N 5.495 126.824 121.223 0.177 0.000 2.265 91 L HA 0.474 4.806 4.340 -0.014 0.000 0.289 91 L C 0.344 177.330 176.870 0.192 0.000 1.033 91 L CA -0.340 54.584 54.840 0.139 0.000 0.814 91 L CB 1.144 43.277 42.059 0.124 0.000 1.203 91 L HN 0.617 nan 8.230 nan 0.000 0.423 92 E N 2.621 122.918 120.200 0.163 0.000 2.301 92 E HA 0.304 4.646 4.350 -0.014 0.000 0.275 92 E C -0.991 175.750 176.600 0.235 0.000 1.030 92 E CA -0.475 56.023 56.400 0.164 0.000 0.852 92 E CB 1.656 31.427 29.700 0.119 0.000 1.060 92 E HN 0.542 nan 8.360 nan 0.000 0.401 93 H N -0.412 118.769 119.070 0.186 0.000 2.821 93 H HA 0.628 5.178 4.556 -0.009 0.000 0.373 93 H C -0.743 174.692 175.328 0.179 0.000 1.165 93 H CA -1.128 55.028 56.048 0.180 0.000 1.154 93 H CB 1.381 31.215 29.762 0.118 0.000 1.765 93 H HN 0.199 nan 8.280 nan 0.000 0.549 94 R N 2.128 122.843 120.500 0.358 0.000 2.628 94 R HA 0.486 4.818 4.340 -0.014 0.000 0.288 94 R C -1.586 174.891 176.300 0.296 0.000 0.980 94 R CA -1.096 55.178 56.100 0.290 0.000 0.891 94 R CB 2.275 32.750 30.300 0.291 0.000 1.188 94 R HN 0.469 nan 8.270 nan 0.000 0.450 95 L N 3.975 125.363 121.223 0.274 0.000 2.341 95 L HA 0.479 4.811 4.340 -0.014 0.000 0.278 95 L C 0.319 177.341 176.870 0.254 0.000 1.005 95 L CA -0.228 54.729 54.840 0.194 0.000 0.818 95 L CB 1.055 43.258 42.059 0.240 0.000 1.259 95 L HN 0.721 nan 8.230 nan 0.000 0.418 96 H N 0.091 119.209 119.070 0.079 0.000 3.199 96 H HA 0.787 5.336 4.556 -0.011 0.000 0.292 96 H C -1.039 174.129 175.328 -0.267 0.000 1.600 96 H CA -0.556 55.505 56.048 0.022 0.000 1.235 96 H CB 1.469 31.299 29.762 0.112 0.000 1.839 96 H HN 0.420 nan 8.280 nan 0.000 0.623 97 T N -1.675 112.756 114.554 -0.204 0.000 2.916 97 T HA 0.362 4.704 4.350 -0.014 0.000 0.292 97 T C 1.271 175.913 174.700 -0.097 0.000 1.064 97 T CA -1.020 60.895 62.100 -0.309 0.000 1.011 97 T CB 1.758 70.373 68.868 -0.421 0.000 1.152 97 T HN 0.496 nan 8.240 nan 0.000 0.510 98 L N 0.749 121.856 121.223 -0.193 0.000 2.042 98 L HA -0.106 4.226 4.340 -0.014 0.000 0.210 98 L C 2.896 179.735 176.870 -0.051 0.000 1.076 98 L CA 2.347 57.099 54.840 -0.146 0.000 0.749 98 L CB -0.420 41.516 42.059 -0.205 0.000 0.893 98 L HN 0.965 nan 8.230 nan 0.000 0.432 99 E N -1.060 119.108 120.200 -0.054 0.000 2.358 99 E HA -0.193 4.149 4.350 -0.014 0.000 0.195 99 E C 0.348 176.965 176.600 0.028 0.000 1.010 99 E CA 0.855 57.247 56.400 -0.013 0.000 0.856 99 E CB 0.070 29.761 29.700 -0.015 0.000 0.795 99 E HN 0.205 nan 8.360 nan 0.000 0.504 100 D N 0.730 121.164 120.400 0.056 0.000 2.739 100 D HA 0.146 4.778 4.640 -0.014 0.000 0.335 100 D C -1.900 174.485 176.300 0.140 0.000 1.216 100 D CA -2.395 51.682 54.000 0.128 0.000 0.808 100 D CB 1.210 42.169 40.800 0.264 0.000 1.121 100 D HN -0.048 nan 8.370 nan 0.000 0.499 101 P HA -0.094 nan 4.420 nan 0.000 0.226 101 P C 0.842 177.883 177.300 -0.431 0.000 1.153 101 P CA 0.811 63.829 63.100 -0.137 0.000 0.777 101 P CB 0.553 32.204 31.700 -0.082 0.000 0.794 102 Q N -0.656 119.057 119.800 -0.146 0.000 2.319 102 Q HA 0.192 4.524 4.340 -0.014 0.000 0.209 102 Q C 1.202 177.190 176.000 -0.020 0.000 0.884 102 Q CA 0.128 55.862 55.803 -0.114 0.000 0.938 102 Q CB 0.438 29.136 28.738 -0.067 0.000 1.098 102 Q HN 0.154 nan 8.270 nan 0.000 0.517 103 G N 1.074 109.928 108.800 0.090 0.000 2.403 103 G HA2 0.292 4.244 3.960 -0.014 0.000 0.259 103 G HA3 0.292 4.244 3.960 -0.014 0.000 0.259 103 G C -0.495 174.533 174.900 0.212 0.000 1.244 103 G CA -0.035 45.134 45.100 0.115 0.000 0.849 103 G HN -0.092 nan 8.290 nan 0.000 0.532 104 T N 2.708 117.301 114.554 0.064 0.000 2.738 104 T HA 0.208 4.550 4.350 -0.014 0.000 0.298 104 T C 0.287 175.010 174.700 0.038 0.000 0.962 104 T CA -0.106 62.068 62.100 0.123 0.000 0.972 104 T CB 0.795 69.683 68.868 0.033 0.000 0.928 104 T HN 0.467 nan 8.240 nan 0.000 0.474 105 Y N 2.202 122.530 120.300 0.045 0.000 2.448 105 Y HA 0.400 4.942 4.550 -0.014 0.000 0.289 105 Y C 1.713 177.577 175.900 -0.060 0.000 1.114 105 Y CA 0.159 58.270 58.100 0.018 0.000 1.235 105 Y CB 0.434 38.941 38.460 0.080 0.000 1.045 105 Y HN 0.792 nan 8.280 nan 0.000 0.554 106 G N -0.380 108.469 108.800 0.082 0.000 2.632 106 G HA2 0.554 4.506 3.960 -0.014 0.000 0.292 106 G HA3 0.554 4.506 3.960 -0.014 0.000 0.292 106 G C -1.659 173.179 174.900 -0.104 0.000 1.465 106 G CA -0.909 44.089 45.100 -0.170 0.000 0.824 106 G HN 0.039 nan 8.290 nan 0.000 0.509 107 E N -0.772 119.204 120.200 -0.373 0.000 2.407 107 E HA 0.803 5.144 4.350 -0.014 0.000 0.279 107 E C -0.054 176.239 176.600 -0.513 0.000 1.012 107 E CA -0.677 55.563 56.400 -0.268 0.000 0.800 107 E CB 1.974 31.561 29.700 -0.189 0.000 1.276 107 E HN 1.765 nan 8.360 nan 0.000 0.452 108 G N 0.564 108.854 108.800 -0.851 0.000 2.441 108 G HA2 0.439 4.391 3.960 -0.014 0.000 0.225 108 G HA3 0.439 4.391 3.960 -0.014 0.000 0.225 108 G C -1.649 172.875 174.900 -0.627 0.000 1.200 108 G CA 0.052 44.761 45.100 -0.651 0.000 0.947 108 G HN 1.152 nan 8.290 nan 0.000 0.484 109 H N -2.606 116.375 119.070 -0.148 0.000 2.981 109 H HA 0.781 5.329 4.556 -0.012 0.000 0.327 109 H C -1.627 173.859 175.328 0.262 0.000 1.342 109 H CA -1.012 55.084 56.048 0.080 0.000 1.123 109 H CB 1.407 31.190 29.762 0.034 0.000 1.851 109 H HN 0.802 nan 8.280 nan 0.000 0.531 110 C N 1.765 121.364 119.300 0.500 0.000 2.432 110 C HA 0.453 4.905 4.460 -0.014 0.000 0.334 110 C C -0.791 174.403 174.990 0.339 0.000 1.155 110 C CA -0.893 58.359 59.018 0.391 0.000 1.335 110 C CB 0.578 28.492 27.740 0.291 0.000 1.964 110 C HN 0.717 nan 8.230 nan 0.000 0.444 111 K N 3.959 124.542 120.400 0.306 0.000 2.248 111 K HA 0.655 4.967 4.320 -0.014 0.000 0.281 111 K C -0.896 175.814 176.600 0.183 0.000 1.054 111 K CA -0.025 56.383 56.287 0.202 0.000 0.903 111 K CB 0.916 33.505 32.500 0.148 0.000 1.077 111 K HN 0.535 nan 8.250 nan 0.000 0.474 112 L N 2.744 124.092 121.223 0.209 0.000 2.334 112 L HA 0.553 4.885 4.340 -0.014 0.000 0.273 112 L C -0.534 176.449 176.870 0.189 0.000 1.013 112 L CA -1.268 53.666 54.840 0.157 0.000 0.816 112 L CB 1.781 43.953 42.059 0.188 0.000 1.278 112 L HN 0.258 nan 8.230 nan 0.000 0.431 113 V N -0.144 119.818 119.914 0.080 0.000 2.656 113 V HA 0.369 4.481 4.120 -0.014 0.000 0.307 113 V C -0.762 175.365 176.094 0.055 0.000 1.051 113 V CA -0.718 61.675 62.300 0.156 0.000 0.893 113 V CB 2.226 34.110 31.823 0.102 0.000 0.999 113 V HN 0.632 nan 8.190 nan 0.000 0.426 114 W N 3.235 124.539 121.300 0.006 0.000 2.316 114 W HA 0.660 5.314 4.660 -0.009 0.000 0.311 114 W C -0.867 175.612 176.519 -0.067 0.000 1.217 114 W CA -0.210 57.108 57.345 -0.046 0.000 1.199 114 W CB 1.911 31.336 29.460 -0.059 0.000 1.202 114 W HN 0.348 nan 8.180 nan 0.000 0.528 115 V N 4.216 124.097 119.914 -0.054 0.000 2.841 115 V HA 0.339 4.450 4.120 -0.014 0.000 0.310 115 V C -0.066 175.864 176.094 -0.272 0.000 1.090 115 V CA -1.244 60.997 62.300 -0.099 0.000 0.930 115 V CB 2.187 33.974 31.823 -0.060 0.000 1.014 115 V HN 0.434 nan 8.190 nan 0.000 0.425 116 R N 1.539 121.943 120.500 -0.160 0.000 2.248 116 R HA 0.311 4.643 4.340 -0.014 0.000 0.328 116 R C 0.780 177.000 176.300 -0.133 0.000 1.067 116 R CA 0.055 56.044 56.100 -0.185 0.000 0.924 116 R CB 0.319 30.575 30.300 -0.073 0.000 1.013 116 R HN 0.855 nan 8.270 nan 0.000 0.454 117 H N 2.825 121.886 119.070 -0.015 0.000 2.299 117 H HA -0.070 4.479 4.556 -0.011 0.000 0.302 117 H C 1.454 176.774 175.328 -0.014 0.000 1.078 117 H CA 1.587 57.622 56.048 -0.022 0.000 1.323 117 H CB 0.234 29.976 29.762 -0.033 0.000 1.381 117 H HN 0.735 nan 8.280 nan 0.000 0.498 118 A N 0.438 123.326 122.820 0.114 0.000 2.250 118 A HA -0.065 4.247 4.320 -0.014 0.000 0.208 118 A C 1.600 179.205 177.584 0.036 0.000 1.254 118 A CA 1.062 53.135 52.037 0.060 0.000 0.858 118 A CB -0.259 18.768 19.000 0.045 0.000 0.820 118 A HN 0.650 nan 8.150 nan 0.000 0.484 119 E N -1.147 119.073 120.200 0.033 0.000 2.633 119 E HA 0.002 4.344 4.350 -0.014 0.000 0.214 119 E C -0.062 176.549 176.600 0.019 0.000 0.898 119 E CA 0.202 56.613 56.400 0.019 0.000 1.422 119 E CB 0.184 29.889 29.700 0.008 0.000 1.398 119 E HN 0.257 nan 8.360 nan 0.000 0.752 120 N N 1.342 120.059 118.700 0.028 0.000 2.708 120 N HA -0.212 4.520 4.740 -0.014 0.000 0.255 120 N C -1.307 174.214 175.510 0.019 0.000 1.046 120 N CA 1.252 54.319 53.050 0.028 0.000 0.715 120 N CB -0.928 37.575 38.487 0.027 0.000 0.895 120 N HN 0.430 nan 8.380 nan 0.000 0.545 121 R N -0.094 120.412 120.500 0.011 0.000 2.584 121 R HA 0.440 4.772 4.340 -0.014 0.000 0.276 121 R C -0.461 175.846 176.300 0.011 0.000 1.046 121 R CA -0.209 55.898 56.100 0.012 0.000 0.906 121 R CB 0.857 31.162 30.300 0.008 0.000 1.215 121 R HN 0.268 nan 8.270 nan 0.000 0.449 122 S N 1.855 117.571 115.700 0.027 0.000 2.572 122 S HA 0.295 4.757 4.470 -0.014 0.000 0.279 122 S C 0.130 174.758 174.600 0.046 0.000 1.341 122 S CA -0.005 58.224 58.200 0.048 0.000 1.043 122 S CB 1.139 64.376 63.200 0.063 0.000 0.887 122 S HN 0.684 nan 8.310 nan 0.000 0.516 123 T N -1.337 113.263 114.554 0.076 0.000 2.901 123 T HA 0.741 5.083 4.350 -0.014 0.000 0.293 123 T C -3.394 171.345 174.700 0.064 0.000 1.084 123 T CA -2.286 59.848 62.100 0.057 0.000 1.008 123 T CB 1.212 70.109 68.868 0.047 0.000 1.170 123 T HN 0.425 nan 8.240 nan 0.000 0.509 124 P HA 0.347 nan 4.420 nan 0.000 0.274 124 P C -0.252 176.920 177.300 -0.213 0.000 1.231 124 P CA -0.618 62.442 63.100 -0.067 0.000 0.790 124 P CB 0.318 31.973 31.700 -0.075 0.000 0.951 125 V N 4.396 124.108 119.914 -0.337 0.000 2.694 125 V HA 0.002 4.114 4.120 -0.014 0.000 0.306 125 V C -1.754 173.984 176.094 -0.593 0.000 1.054 125 V CA -0.645 61.191 62.300 -0.773 0.000 1.161 125 V CB -0.726 30.763 31.823 -0.557 0.000 0.916 125 V HN 0.620 nan 8.190 nan 0.000 0.490 126 P HA 0.053 nan 4.420 nan 0.000 0.268 126 P C 0.470 177.616 177.300 -0.256 0.000 1.208 126 P CA -0.106 62.770 63.100 -0.374 0.000 0.777 126 P CB 0.470 31.971 31.700 -0.331 0.000 0.875 127 D N 0.400 120.704 120.400 -0.160 0.000 2.123 127 D HA -0.158 4.474 4.640 -0.014 0.000 0.196 127 D C 1.895 178.142 176.300 -0.089 0.000 0.992 127 D CA 1.997 55.933 54.000 -0.107 0.000 0.833 127 D CB -0.643 40.112 40.800 -0.074 0.000 0.954 127 D HN 0.435 nan 8.370 nan 0.000 0.455 128 S N 0.484 116.127 115.700 -0.095 0.000 2.370 128 S HA -0.163 4.298 4.470 -0.014 0.000 0.226 128 S C 2.269 176.847 174.600 -0.036 0.000 1.033 128 S CA 0.786 58.948 58.200 -0.064 0.000 1.011 128 S CB -0.686 62.464 63.200 -0.084 0.000 0.852 128 S HN 0.277 nan 8.310 nan 0.000 0.457 129 I N 1.703 122.224 120.570 -0.081 0.000 2.233 129 I HA -0.104 4.058 4.170 -0.014 0.000 0.243 129 I C 3.072 179.206 176.117 0.028 0.000 1.093 129 I CA 1.083 62.390 61.300 0.012 0.000 1.380 129 I CB -0.298 37.667 38.000 -0.060 0.000 1.067 129 I HN 0.207 nan 8.210 nan 0.000 0.413 130 R N 0.892 121.362 120.500 -0.052 0.000 2.096 130 R HA -0.191 4.141 4.340 -0.014 0.000 0.240 130 R C 2.451 178.754 176.300 0.005 0.000 1.139 130 R CA 1.704 57.786 56.100 -0.030 0.000 0.952 130 R CB -0.629 29.633 30.300 -0.063 0.000 0.854 130 R HN 0.378 nan 8.270 nan 0.000 0.436 131 A N 1.195 124.016 122.820 0.002 0.000 1.933 131 A HA -0.125 4.186 4.320 -0.014 0.000 0.218 131 A C 2.371 179.984 177.584 0.048 0.000 1.175 131 A CA 1.716 53.763 52.037 0.018 0.000 0.628 131 A CB -0.626 18.379 19.000 0.008 0.000 0.814 131 A HN 0.426 nan 8.150 nan 0.000 0.444 132 A N 0.117 122.985 122.820 0.080 0.000 1.845 132 A HA -0.059 4.253 4.320 -0.014 0.000 0.215 132 A C 2.146 179.797 177.584 0.112 0.000 1.195 132 A CA 1.532 53.645 52.037 0.127 0.000 0.616 132 A CB -0.648 18.487 19.000 0.225 0.000 0.832 132 A HN 0.485 nan 8.150 nan 0.000 0.443 133 I N -0.230 120.408 120.570 0.114 0.000 2.090 133 I HA -0.125 4.037 4.170 -0.014 0.000 0.236 133 I C 1.882 178.034 176.117 0.057 0.000 1.064 133 I CA 0.796 62.148 61.300 0.088 0.000 1.324 133 I CB -0.626 37.428 38.000 0.089 0.000 1.044 133 I HN 0.372 nan 8.210 nan 0.000 0.399 134 A N 0.000 122.846 122.820 0.043 0.000 2.254 134 A HA 0.000 4.312 4.320 -0.014 0.000 0.244 134 A CA 0.000 52.054 52.037 0.028 0.000 0.836 134 A CB 0.000 19.010 19.000 0.016 0.000 0.831 134 A HN 0.000 nan 8.150 nan 0.000 0.486