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 3hst_1_D DATA FIRST_RESID 1 DATA SEQUENCE VKVVIEADGG SRGNPGPAGY GAVVWTADHS TVLAESKQAI GRATNNVAEY DATA SEQUENCE RGLIAGLDDA VKLGATEAAV LMDSKLVVEQ MSGRWKVKHP DLLKLYVQAQ DATA SEQUENCE ALASQFRRIN YEWVPRARNT YADRLANDAM D 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.111 176.094 0.028 0.000 1.182 1 V CA 0.000 62.304 62.300 0.007 0.000 1.235 1 V CB 0.000 31.821 31.823 -0.003 0.000 1.184 2 K N 5.429 125.850 120.400 0.035 0.000 2.172 2 K HA 0.825 5.151 4.320 0.010 0.000 0.276 2 K C -0.531 176.104 176.600 0.058 0.000 1.013 2 K CA -0.253 56.064 56.287 0.050 0.000 0.913 2 K CB 1.786 34.307 32.500 0.035 0.000 1.055 2 K HN 1.008 nan 8.250 nan 0.000 0.461 3 V N 0.485 120.446 119.914 0.077 0.000 3.074 3 V HA 0.651 4.777 4.120 0.010 0.000 0.314 3 V C -0.944 175.199 176.094 0.082 0.000 1.117 3 V CA -0.950 61.402 62.300 0.087 0.000 1.014 3 V CB 1.922 33.802 31.823 0.094 0.000 1.057 3 V HN 0.427 nan 8.190 nan 0.000 0.438 4 V N 3.494 123.481 119.914 0.121 0.000 2.417 4 V HA 0.541 4.666 4.120 0.010 0.000 0.291 4 V C -0.209 175.988 176.094 0.172 0.000 1.024 4 V CA -0.297 62.075 62.300 0.120 0.000 0.861 4 V CB 1.326 33.229 31.823 0.135 0.000 0.985 4 V HN 0.772 nan 8.190 nan 0.000 0.436 5 I N 4.261 124.889 120.570 0.096 0.000 2.339 5 I HA 0.471 4.647 4.170 0.010 0.000 0.290 5 I C -0.022 176.162 176.117 0.113 0.000 0.994 5 I CA -0.384 60.974 61.300 0.097 0.000 1.191 5 I CB 1.521 39.537 38.000 0.026 0.000 1.343 5 I HN 0.599 nan 8.210 nan 0.000 0.458 6 E N 5.560 125.861 120.200 0.168 0.000 2.145 6 E HA 0.717 5.073 4.350 0.010 0.000 0.270 6 E C -0.839 175.843 176.600 0.136 0.000 0.906 6 E CA -0.646 55.851 56.400 0.161 0.000 0.761 6 E CB 2.236 32.084 29.700 0.248 0.000 1.116 6 E HN 0.707 nan 8.360 nan 0.000 0.408 7 A N 3.344 126.226 122.820 0.104 0.000 2.413 7 A HA 0.717 5.043 4.320 0.010 0.000 0.307 7 A C -1.244 176.398 177.584 0.096 0.000 1.087 7 A CA -0.576 51.516 52.037 0.092 0.000 0.750 7 A CB 1.826 20.851 19.000 0.042 0.000 1.296 7 A HN 0.643 nan 8.150 nan 0.000 0.423 8 D N -1.191 119.279 120.400 0.117 0.000 2.663 8 D HA 0.607 5.252 4.640 0.010 0.000 0.233 8 D C -0.381 176.011 176.300 0.153 0.000 1.240 8 D CA 0.680 54.750 54.000 0.116 0.000 0.774 8 D CB 1.864 42.735 40.800 0.119 0.000 1.443 8 D HN 1.010 nan 8.370 nan 0.000 0.441 9 G N -0.435 108.448 108.800 0.138 0.000 2.684 9 G HA2 0.782 4.748 3.960 0.010 0.000 0.290 9 G HA3 0.782 4.748 3.960 0.010 0.000 0.290 9 G C -0.848 174.129 174.900 0.129 0.000 1.425 9 G CA -0.279 44.925 45.100 0.174 0.000 0.822 9 G HN 0.728 nan 8.290 nan 0.000 0.482 10 G N -1.169 107.704 108.800 0.122 0.000 2.506 10 G HA2 0.758 4.724 3.960 0.010 0.000 0.292 10 G HA3 0.758 4.724 3.960 0.010 0.000 0.292 10 G C -0.794 174.157 174.900 0.083 0.000 1.425 10 G CA 0.521 45.678 45.100 0.095 0.000 0.788 10 G HN 1.776 nan 8.290 nan 0.000 0.490 11 S N -0.513 115.228 115.700 0.069 0.000 2.599 11 S HA 0.720 5.196 4.470 0.010 0.000 0.287 11 S C -0.709 173.918 174.600 0.045 0.000 1.105 11 S CA -1.019 57.215 58.200 0.057 0.000 0.899 11 S CB 2.196 65.432 63.200 0.060 0.000 1.100 11 S HN 0.602 nan 8.310 nan 0.000 0.482 12 R N 1.401 121.923 120.500 0.037 0.000 2.593 12 R HA 0.487 4.833 4.340 0.010 0.000 0.282 12 R C 1.065 177.383 176.300 0.029 0.000 1.300 12 R CA 0.377 56.495 56.100 0.030 0.000 1.221 12 R CB -0.379 29.935 30.300 0.023 0.000 1.157 12 R HN 1.299 nan 8.270 nan 0.000 0.555 13 G N 1.672 110.490 108.800 0.031 0.000 2.480 13 G HA2 -0.273 3.693 3.960 0.010 0.000 0.193 13 G HA3 -0.273 3.693 3.960 0.010 0.000 0.193 13 G C 0.273 175.191 174.900 0.031 0.000 1.004 13 G CA -0.271 44.846 45.100 0.028 0.000 0.696 13 G HN 0.506 nan 8.290 nan 0.000 0.478 14 N N 1.063 119.785 118.700 0.038 0.000 2.642 14 N HA -0.101 4.645 4.740 0.010 0.000 0.269 14 N C -1.796 173.736 175.510 0.037 0.000 1.073 14 N CA 1.177 54.252 53.050 0.042 0.000 0.748 14 N CB -0.426 38.086 38.487 0.041 0.000 0.894 14 N HN 0.634 nan 8.380 nan 0.000 0.548 15 P HA 0.651 nan 4.420 nan 0.000 0.281 15 P C 0.363 177.684 177.300 0.036 0.000 1.249 15 P CA -0.098 63.027 63.100 0.042 0.000 0.810 15 P CB 1.671 33.396 31.700 0.041 0.000 1.008 16 G N 0.614 109.437 108.800 0.038 0.000 2.495 16 G HA2 0.428 4.394 3.960 0.010 0.000 0.294 16 G HA3 0.428 4.394 3.960 0.010 0.000 0.294 16 G C -3.391 171.529 174.900 0.033 0.000 1.397 16 G CA -1.081 44.038 45.100 0.032 0.000 0.790 16 G HN 0.196 nan 8.290 nan 0.000 0.486 17 P HA 0.358 nan 4.420 nan 0.000 0.260 17 P C -0.076 177.242 177.300 0.030 0.000 1.172 17 P CA 0.805 63.919 63.100 0.024 0.000 0.760 17 P CB 0.924 32.634 31.700 0.016 0.000 0.773 18 A N 3.084 125.925 122.820 0.035 0.000 2.486 18 A HA 0.956 5.281 4.320 0.010 0.000 0.289 18 A C -0.244 177.362 177.584 0.036 0.000 1.176 18 A CA -0.244 51.823 52.037 0.050 0.000 0.757 18 A CB 1.917 20.962 19.000 0.075 0.000 1.337 18 A HN 0.580 nan 8.150 nan 0.000 0.423 19 G N -1.513 107.322 108.800 0.057 0.000 2.632 19 G HA2 0.640 4.605 3.960 0.010 0.000 0.292 19 G HA3 0.640 4.605 3.960 0.010 0.000 0.292 19 G C -1.396 173.566 174.900 0.103 0.000 1.465 19 G CA 0.026 45.129 45.100 0.005 0.000 0.824 19 G HN 1.801 nan 8.290 nan 0.000 0.509 20 Y N -1.308 119.020 120.300 0.048 0.000 2.609 20 Y HA 0.882 5.439 4.550 0.012 0.000 0.342 20 Y C 0.100 176.033 175.900 0.056 0.000 1.058 20 Y CA -1.103 57.031 58.100 0.056 0.000 1.055 20 Y CB 1.916 40.414 38.460 0.063 0.000 1.292 20 Y HN 0.984 nan 8.280 nan 0.000 0.476 21 G N 0.216 109.240 108.800 0.373 0.000 2.620 21 G HA2 0.777 4.743 3.960 0.010 0.000 0.301 21 G HA3 0.777 4.743 3.960 0.010 0.000 0.301 21 G C -2.021 173.050 174.900 0.286 0.000 1.347 21 G CA -0.667 44.599 45.100 0.277 0.000 0.971 21 G HN 1.242 nan 8.290 nan 0.000 0.488 22 A N -0.181 122.783 122.820 0.240 0.000 2.574 22 A HA 0.849 5.175 4.320 0.010 0.000 0.297 22 A C -1.545 176.105 177.584 0.111 0.000 1.062 22 A CA -0.653 51.483 52.037 0.163 0.000 0.686 22 A CB 2.071 21.144 19.000 0.121 0.000 1.285 22 A HN 2.073 nan 8.150 nan 0.000 0.403 23 V N 2.271 122.219 119.914 0.058 0.000 2.733 23 V HA 0.710 4.836 4.120 0.010 0.000 0.306 23 V C -1.534 174.461 176.094 -0.166 0.000 1.084 23 V CA -0.399 61.817 62.300 -0.140 0.000 0.905 23 V CB 1.958 33.607 31.823 -0.290 0.000 1.010 23 V HN 1.035 nan 8.190 nan 0.000 0.424 24 V N 6.572 126.306 119.914 -0.299 0.000 2.495 24 V HA 0.617 4.743 4.120 0.010 0.000 0.298 24 V C -0.877 175.005 176.094 -0.353 0.000 1.031 24 V CA -0.518 61.683 62.300 -0.165 0.000 0.871 24 V CB 1.742 33.521 31.823 -0.073 0.000 0.988 24 V HN 0.936 nan 8.190 nan 0.000 0.432 25 W N 1.605 122.808 121.300 -0.161 0.000 2.706 25 W HA 0.603 5.269 4.660 0.010 0.000 0.346 25 W C 0.753 177.197 176.519 -0.124 0.000 1.071 25 W CA -0.673 56.540 57.345 -0.219 0.000 1.206 25 W CB 1.387 30.610 29.460 -0.394 0.000 1.413 25 W HN 0.690 nan 8.180 nan 0.000 0.542 26 T N -0.699 113.944 114.554 0.148 0.000 2.908 26 T HA 0.167 4.523 4.350 0.010 0.000 0.325 26 T C 1.209 175.980 174.700 0.119 0.000 1.092 26 T CA 0.283 62.446 62.100 0.105 0.000 1.125 26 T CB 0.916 69.834 68.868 0.082 0.000 1.016 26 T HN 0.655 nan 8.240 nan 0.000 0.550 27 A N 2.545 125.413 122.820 0.079 0.000 1.903 27 A HA -0.201 4.125 4.320 0.010 0.000 0.219 27 A C 1.846 179.467 177.584 0.062 0.000 1.191 27 A CA 2.169 54.243 52.037 0.063 0.000 0.638 27 A CB -1.237 17.787 19.000 0.039 0.000 0.823 27 A HN 1.065 nan 8.150 nan 0.000 0.451 28 D N -3.500 116.937 120.400 0.063 0.000 2.336 28 D HA -0.082 4.564 4.640 0.010 0.000 0.229 28 D C 0.715 177.073 176.300 0.096 0.000 1.061 28 D CA 0.514 54.548 54.000 0.056 0.000 0.875 28 D CB -0.630 40.194 40.800 0.040 0.000 0.904 28 D HN 0.566 nan 8.370 nan 0.000 0.525 29 H N -0.525 118.537 119.070 -0.013 0.000 2.862 29 H HA -0.226 4.336 4.556 0.010 0.000 0.290 29 H C 0.654 175.969 175.328 -0.022 0.000 1.211 29 H CA 0.977 56.946 56.048 -0.132 0.000 1.140 29 H CB -1.215 28.306 29.762 -0.402 0.000 1.341 29 H HN 0.444 nan 8.280 nan 0.000 0.392 30 S N -1.812 114.000 115.700 0.187 0.000 2.499 30 S HA 0.139 4.615 4.470 0.010 0.000 0.225 30 S C 0.750 175.516 174.600 0.276 0.000 1.050 30 S CA 0.728 59.042 58.200 0.190 0.000 0.928 30 S CB 1.001 64.268 63.200 0.111 0.000 0.803 30 S HN 0.292 nan 8.310 nan 0.000 0.506 31 T N 2.045 116.764 114.554 0.274 0.000 2.916 31 T HA 0.571 4.927 4.350 0.010 0.000 0.298 31 T C -0.985 173.622 174.700 -0.156 0.000 1.031 31 T CA -0.604 61.542 62.100 0.077 0.000 0.993 31 T CB 2.019 70.898 68.868 0.020 0.000 1.045 31 T HN 0.058 nan 8.240 nan 0.000 0.454 32 V N 4.655 124.260 119.914 -0.515 0.000 2.427 32 V HA 0.100 4.225 4.120 0.010 0.000 0.268 32 V C 0.882 176.739 176.094 -0.395 0.000 1.046 32 V CA -0.386 61.422 62.300 -0.820 0.000 0.970 32 V CB 0.457 31.751 31.823 -0.881 0.000 1.001 32 V HN 0.755 nan 8.190 nan 0.000 0.476 33 L N 4.019 125.050 121.223 -0.321 0.000 2.162 33 L HA 0.369 4.715 4.340 0.010 0.000 0.205 33 L C 0.983 177.751 176.870 -0.170 0.000 1.086 33 L CA 1.424 56.155 54.840 -0.181 0.000 0.778 33 L CB -0.775 41.215 42.059 -0.114 0.000 0.928 33 L HN 0.817 nan 8.230 nan 0.000 0.446 34 A N -0.426 122.265 122.820 -0.215 0.000 2.604 34 A HA 0.619 4.944 4.320 0.010 0.000 0.295 34 A C -0.920 176.570 177.584 -0.157 0.000 1.067 34 A CA -0.482 51.470 52.037 -0.141 0.000 0.683 34 A CB 1.890 20.842 19.000 -0.080 0.000 1.281 34 A HN 0.134 nan 8.150 nan 0.000 0.407 35 E N 0.778 120.929 120.200 -0.082 0.000 2.352 35 E HA 0.674 5.030 4.350 0.010 0.000 0.280 35 E C -1.694 174.927 176.600 0.033 0.000 0.930 35 E CA -0.527 55.854 56.400 -0.031 0.000 0.765 35 E CB 1.993 31.674 29.700 -0.033 0.000 1.219 35 E HN 0.415 nan 8.360 nan 0.000 0.434 36 S N 2.411 118.163 115.700 0.088 0.000 2.532 36 S HA 0.488 4.964 4.470 0.010 0.000 0.299 36 S C -1.115 173.553 174.600 0.114 0.000 1.105 36 S CA -0.852 57.422 58.200 0.124 0.000 1.018 36 S CB 1.535 64.880 63.200 0.242 0.000 1.021 36 S HN 0.516 nan 8.310 nan 0.000 0.483 37 K N 2.219 122.629 120.400 0.017 0.000 2.471 37 K HA 0.579 4.905 4.320 0.010 0.000 0.252 37 K C -1.613 174.866 176.600 -0.202 0.000 0.938 37 K CA -0.486 55.764 56.287 -0.062 0.000 0.796 37 K CB 1.305 33.786 32.500 -0.031 0.000 1.161 37 K HN 0.455 nan 8.250 nan 0.000 0.425 38 Q N 2.816 122.365 119.800 -0.418 0.000 2.296 38 Q HA 0.477 4.823 4.340 0.010 0.000 0.254 38 Q C -1.841 173.886 176.000 -0.456 0.000 0.936 38 Q CA -0.338 55.122 55.803 -0.571 0.000 0.834 38 Q CB 2.139 30.232 28.738 -1.076 0.000 1.340 38 Q HN 0.734 nan 8.270 nan 0.000 0.428 39 A N 4.199 126.881 122.820 -0.230 0.000 2.354 39 A HA 0.684 5.010 4.320 0.010 0.000 0.269 39 A C 0.087 177.611 177.584 -0.099 0.000 1.109 39 A CA -0.287 51.672 52.037 -0.129 0.000 0.800 39 A CB 0.043 19.000 19.000 -0.073 0.000 1.045 39 A HN 0.910 nan 8.150 nan 0.000 0.489 40 I N 0.520 121.069 120.570 -0.036 0.000 2.933 40 I HA 0.535 4.711 4.170 0.010 0.000 0.306 40 I C 0.518 176.654 176.117 0.032 0.000 1.516 40 I CA -0.013 61.298 61.300 0.017 0.000 0.819 40 I CB -0.139 37.911 38.000 0.083 0.000 2.085 40 I HN 1.086 nan 8.210 nan 0.000 0.621 41 G N 4.358 113.168 108.800 0.017 0.000 2.702 41 G HA2 -0.371 3.595 3.960 0.010 0.000 0.342 41 G HA3 -0.371 3.595 3.960 0.010 0.000 0.342 41 G C 0.247 175.164 174.900 0.028 0.000 1.258 41 G CA 1.103 46.215 45.100 0.020 0.000 0.990 41 G HN 0.973 nan 8.290 nan 0.000 0.548 42 R N 0.332 120.852 120.500 0.034 0.000 2.562 42 R HA 0.699 5.045 4.340 0.010 0.000 0.298 42 R C -0.336 175.993 176.300 0.049 0.000 0.961 42 R CA 0.167 56.289 56.100 0.038 0.000 0.881 42 R CB 1.545 31.863 30.300 0.031 0.000 1.159 42 R HN 1.945 nan 8.270 nan 0.000 0.450 43 A N 1.562 124.415 122.820 0.055 0.000 2.544 43 A HA 0.365 4.691 4.320 0.010 0.000 0.291 43 A C -0.758 176.868 177.584 0.070 0.000 1.055 43 A CA -0.554 51.523 52.037 0.067 0.000 0.651 43 A CB 1.022 20.073 19.000 0.085 0.000 1.296 43 A HN 0.863 nan 8.150 nan 0.000 0.431 44 T N -1.198 113.402 114.554 0.076 0.000 2.828 44 T HA 0.282 4.638 4.350 0.010 0.000 0.290 44 T C 0.968 175.722 174.700 0.090 0.000 1.019 44 T CA 0.490 62.636 62.100 0.076 0.000 1.031 44 T CB 0.333 69.246 68.868 0.076 0.000 1.001 44 T HN 0.588 nan 8.240 nan 0.000 0.531 45 N N 1.019 119.770 118.700 0.084 0.000 2.069 45 N HA -0.164 4.582 4.740 0.010 0.000 0.191 45 N C 1.684 177.263 175.510 0.116 0.000 1.031 45 N CA 1.075 54.181 53.050 0.093 0.000 0.852 45 N CB -0.196 38.340 38.487 0.081 0.000 1.018 45 N HN 0.552 nan 8.380 nan 0.000 0.423 46 N N 0.651 119.427 118.700 0.126 0.000 2.244 46 N HA -0.074 4.672 4.740 0.010 0.000 0.183 46 N C 1.744 177.399 175.510 0.240 0.000 1.016 46 N CA 0.550 53.708 53.050 0.180 0.000 0.866 46 N CB -0.331 38.271 38.487 0.192 0.000 0.980 46 N HN 0.075 nan 8.380 nan 0.000 0.430 47 V N 1.405 121.426 119.914 0.180 0.000 2.379 47 V HA -0.130 3.996 4.120 0.010 0.000 0.245 47 V C 2.381 178.585 176.094 0.183 0.000 1.044 47 V CA 1.630 64.034 62.300 0.173 0.000 1.036 47 V CB -0.834 31.059 31.823 0.116 0.000 0.664 47 V HN 0.263 nan 8.190 nan 0.000 0.453 48 A N -0.321 122.599 122.820 0.167 0.000 1.908 48 A HA -0.280 4.046 4.320 0.010 0.000 0.218 48 A C 2.152 179.839 177.584 0.171 0.000 1.181 48 A CA 2.196 54.347 52.037 0.191 0.000 0.627 48 A CB -0.491 18.609 19.000 0.166 0.000 0.818 48 A HN 0.566 nan 8.150 nan 0.000 0.445 49 E N -1.196 119.088 120.200 0.140 0.000 2.031 49 E HA -0.188 4.168 4.350 0.010 0.000 0.193 49 E C 1.741 178.351 176.600 0.016 0.000 0.994 49 E CA 1.536 57.980 56.400 0.073 0.000 0.800 49 E CB -0.423 29.302 29.700 0.043 0.000 0.752 49 E HN 0.658 nan 8.360 nan 0.000 0.447 50 Y N 0.633 120.943 120.300 0.016 0.000 2.165 50 Y HA -0.199 4.357 4.550 0.009 0.000 0.286 50 Y C 2.341 178.189 175.900 -0.087 0.000 1.155 50 Y CA 1.773 59.866 58.100 -0.011 0.000 1.164 50 Y CB -0.046 38.428 38.460 0.024 0.000 0.978 50 Y HN 0.003 nan 8.280 nan 0.000 0.513 51 R N -0.953 119.572 120.500 0.041 0.000 2.096 51 R HA -0.130 4.216 4.340 0.010 0.000 0.235 51 R C 2.569 178.424 176.300 -0.741 0.000 1.127 51 R CA 1.070 57.028 56.100 -0.235 0.000 0.968 51 R CB -0.918 29.337 30.300 -0.075 0.000 0.861 51 R HN 0.439 nan 8.270 nan 0.000 0.440 52 G N 1.575 110.052 108.800 -0.539 0.000 2.421 52 G HA2 -0.262 3.704 3.960 0.010 0.000 0.216 52 G HA3 -0.262 3.704 3.960 0.010 0.000 0.216 52 G C 1.360 176.122 174.900 -0.229 0.000 1.171 52 G CA 0.428 45.273 45.100 -0.424 0.000 0.775 52 G HN 0.189 nan 8.290 nan 0.000 0.543 53 L N 0.823 121.967 121.223 -0.131 0.000 1.989 53 L HA 0.014 4.360 4.340 0.010 0.000 0.211 53 L C 2.705 179.541 176.870 -0.056 0.000 1.071 53 L CA 1.520 56.320 54.840 -0.066 0.000 0.749 53 L CB -0.570 41.443 42.059 -0.078 0.000 0.890 53 L HN 0.274 nan 8.230 nan 0.000 0.431 54 I N -0.149 120.381 120.570 -0.066 0.000 2.163 54 I HA -0.350 3.826 4.170 0.010 0.000 0.243 54 I C 2.628 178.709 176.117 -0.061 0.000 1.085 54 I CA 1.457 62.733 61.300 -0.039 0.000 1.347 54 I CB -0.707 37.277 38.000 -0.027 0.000 1.044 54 I HN 0.415 nan 8.210 nan 0.000 0.408 55 A N 0.765 123.486 122.820 -0.164 0.000 1.908 55 A HA -0.155 4.171 4.320 0.010 0.000 0.218 55 A C 2.445 180.029 177.584 0.001 0.000 1.181 55 A CA 1.969 53.963 52.037 -0.072 0.000 0.627 55 A CB -1.502 17.452 19.000 -0.078 0.000 0.818 55 A HN 0.485 nan 8.150 nan 0.000 0.445 56 G N -0.268 108.524 108.800 -0.012 0.000 2.418 56 G HA2 -0.151 3.814 3.960 0.010 0.000 0.217 56 G HA3 -0.151 3.814 3.960 0.010 0.000 0.217 56 G C 1.523 176.451 174.900 0.047 0.000 1.158 56 G CA 1.097 46.212 45.100 0.024 0.000 0.771 56 G HN 0.448 nan 8.290 nan 0.000 0.545 57 L N 0.115 121.365 121.223 0.045 0.000 2.156 57 L HA 0.062 4.408 4.340 0.010 0.000 0.208 57 L C 2.331 179.302 176.870 0.168 0.000 1.095 57 L CA 1.163 56.065 54.840 0.104 0.000 0.770 57 L CB -0.110 41.995 42.059 0.076 0.000 0.914 57 L HN 0.153 nan 8.230 nan 0.000 0.439 58 D N -0.509 119.949 120.400 0.096 0.000 2.305 58 D HA -0.142 4.504 4.640 0.010 0.000 0.206 58 D C 1.613 177.951 176.300 0.063 0.000 0.974 58 D CA 0.638 54.687 54.000 0.080 0.000 0.871 58 D CB 0.180 41.012 40.800 0.053 0.000 0.947 58 D HN 0.112 nan 8.370 nan 0.000 0.516 59 D N -0.193 120.243 120.400 0.060 0.000 2.144 59 D HA -0.029 4.617 4.640 0.010 0.000 0.200 59 D C 1.867 178.195 176.300 0.046 0.000 0.978 59 D CA 1.245 55.269 54.000 0.041 0.000 0.833 59 D CB -0.271 40.547 40.800 0.030 0.000 0.961 59 D HN 0.291 nan 8.370 nan 0.000 0.470 60 A N 0.095 122.975 122.820 0.101 0.000 2.016 60 A HA -0.026 4.300 4.320 0.010 0.000 0.217 60 A C 2.287 179.907 177.584 0.059 0.000 1.162 60 A CA 0.628 52.747 52.037 0.137 0.000 0.662 60 A CB -0.175 19.012 19.000 0.311 0.000 0.812 60 A HN 0.144 nan 8.150 nan 0.000 0.450 61 V N -0.784 119.157 119.914 0.045 0.000 3.052 61 V HA -0.010 4.116 4.120 0.010 0.000 0.254 61 V C 1.845 177.895 176.094 -0.073 0.000 1.100 61 V CA 1.640 63.883 62.300 -0.095 0.000 1.112 61 V CB -0.229 31.566 31.823 -0.047 0.000 0.738 61 V HN 0.438 nan 8.190 nan 0.000 0.469 62 K N 0.252 120.637 120.400 -0.026 0.000 2.437 62 K HA 0.215 4.540 4.320 0.010 0.000 0.198 62 K C 1.102 177.685 176.600 -0.028 0.000 1.024 62 K CA 0.181 56.453 56.287 -0.025 0.000 1.148 62 K CB 0.292 32.787 32.500 -0.007 0.000 0.860 62 K HN 0.543 nan 8.250 nan 0.000 0.515 63 L N -5.956 115.246 121.223 -0.035 0.000 3.039 63 L HA 0.519 4.865 4.340 0.010 0.000 0.269 63 L C 0.762 177.606 176.870 -0.044 0.000 1.169 63 L CA 0.255 55.075 54.840 -0.034 0.000 0.986 63 L CB 1.143 43.187 42.059 -0.026 0.000 1.377 63 L HN 0.005 nan 8.230 nan 0.000 0.575 64 G N 0.149 108.908 108.800 -0.068 0.000 2.154 64 G HA2 -0.010 3.956 3.960 0.010 0.000 0.186 64 G HA3 -0.010 3.956 3.960 0.010 0.000 0.186 64 G C 0.341 175.175 174.900 -0.110 0.000 1.000 64 G CA -0.154 44.894 45.100 -0.086 0.000 0.664 64 G HN 0.838 nan 8.290 nan 0.000 0.513 65 A N 0.344 123.089 122.820 -0.124 0.000 2.477 65 A HA 0.691 5.017 4.320 0.010 0.000 0.246 65 A C 1.534 178.969 177.584 -0.249 0.000 1.078 65 A CA 1.499 53.480 52.037 -0.093 0.000 0.770 65 A CB 0.433 19.467 19.000 0.056 0.000 1.011 65 A HN 1.506 nan 8.150 nan 0.000 0.494 66 T N -0.481 114.012 114.554 -0.101 0.000 3.000 66 T HA 0.279 4.635 4.350 0.010 0.000 0.248 66 T C 0.479 175.232 174.700 0.089 0.000 1.034 66 T CA 0.659 62.704 62.100 -0.092 0.000 1.060 66 T CB 0.017 68.859 68.868 -0.044 0.000 0.983 66 T HN 0.676 nan 8.240 nan 0.000 0.482 67 E N -0.067 120.239 120.200 0.176 0.000 2.392 67 E HA 0.741 5.097 4.350 0.010 0.000 0.269 67 E C -1.651 175.090 176.600 0.235 0.000 0.924 67 E CA -1.184 55.351 56.400 0.224 0.000 0.784 67 E CB 2.474 32.228 29.700 0.089 0.000 1.292 67 E HN 0.447 nan 8.360 nan 0.000 0.447 68 A N 0.711 123.570 122.820 0.065 0.000 2.566 68 A HA 0.714 5.039 4.320 0.010 0.000 0.297 68 A C -1.659 175.830 177.584 -0.159 0.000 1.059 68 A CA -0.369 51.632 52.037 -0.060 0.000 0.691 68 A CB 1.574 20.482 19.000 -0.153 0.000 1.282 68 A HN 0.518 nan 8.150 nan 0.000 0.401 69 A N 1.186 123.939 122.820 -0.112 0.000 2.260 69 A HA 0.633 4.959 4.320 0.010 0.000 0.314 69 A C -0.529 176.980 177.584 -0.125 0.000 1.257 69 A CA -0.392 51.564 52.037 -0.135 0.000 0.871 69 A CB 0.402 19.359 19.000 -0.072 0.000 1.166 69 A HN 1.397 nan 8.150 nan 0.000 0.522 70 V N 4.802 124.602 119.914 -0.190 0.000 2.333 70 V HA 0.301 4.427 4.120 0.010 0.000 0.274 70 V C -0.144 175.941 176.094 -0.015 0.000 1.028 70 V CA -0.169 62.068 62.300 -0.106 0.000 0.851 70 V CB 0.641 32.380 31.823 -0.140 0.000 1.000 70 V HN 0.727 nan 8.190 nan 0.000 0.456 71 L N 6.233 127.466 121.223 0.016 0.000 2.295 71 L HA 0.717 5.063 4.340 0.010 0.000 0.285 71 L C -0.275 176.623 176.870 0.047 0.000 1.035 71 L CA -0.227 54.626 54.840 0.022 0.000 0.806 71 L CB 1.372 43.429 42.059 -0.003 0.000 1.214 71 L HN 0.511 nan 8.230 nan 0.000 0.426 72 M N 2.309 121.943 119.600 0.057 0.000 2.421 72 M HA 0.187 4.673 4.480 0.010 0.000 0.287 72 M C -0.534 175.834 176.300 0.115 0.000 1.183 72 M CA -0.670 54.678 55.300 0.079 0.000 0.916 72 M CB 2.736 35.382 32.600 0.077 0.000 1.701 72 M HN 0.590 nan 8.290 nan 0.000 0.470 73 D N -0.240 120.221 120.400 0.102 0.000 2.340 73 D HA -0.009 4.637 4.640 0.010 0.000 0.220 73 D C 0.571 177.178 176.300 0.512 0.000 1.039 73 D CA 0.245 54.325 54.000 0.133 0.000 0.866 73 D CB 0.221 41.043 40.800 0.037 0.000 0.913 73 D HN 0.343 nan 8.370 nan 0.000 0.523 74 S N 0.326 116.220 115.700 0.324 0.000 2.400 74 S HA 0.143 4.619 4.470 0.010 0.000 0.295 74 S C 1.046 175.648 174.600 0.004 0.000 1.113 74 S CA -0.740 57.558 58.200 0.163 0.000 1.064 74 S CB 0.930 64.155 63.200 0.041 0.000 0.990 74 S HN 0.201 nan 8.310 nan 0.000 0.502 75 K N 4.255 124.432 120.400 -0.372 0.000 2.147 75 K HA -0.081 4.245 4.320 0.010 0.000 0.205 75 K C 1.848 178.043 176.600 -0.674 0.000 1.049 75 K CA 1.454 57.247 56.287 -0.825 0.000 0.936 75 K CB -0.200 31.580 32.500 -1.201 0.000 0.722 75 K HN 0.774 nan 8.250 nan 0.000 0.446 76 L N 0.457 121.449 121.223 -0.384 0.000 2.027 76 L HA -0.145 4.201 4.340 0.010 0.000 0.206 76 L C 1.960 178.729 176.870 -0.167 0.000 1.074 76 L CA 1.097 55.821 54.840 -0.194 0.000 0.745 76 L CB -0.156 42.033 42.059 0.218 0.000 0.898 76 L HN -0.020 nan 8.230 nan 0.000 0.433 77 V N -0.667 119.120 119.914 -0.211 0.000 2.295 77 V HA -0.267 3.859 4.120 0.010 0.000 0.246 77 V C 2.512 178.404 176.094 -0.336 0.000 1.049 77 V CA 1.677 63.744 62.300 -0.388 0.000 1.024 77 V CB -0.427 31.069 31.823 -0.545 0.000 0.648 77 V HN 0.345 nan 8.190 nan 0.000 0.447 78 V N -0.083 119.670 119.914 -0.269 0.000 2.252 78 V HA -0.260 3.866 4.120 0.010 0.000 0.249 78 V C 2.649 178.549 176.094 -0.322 0.000 1.056 78 V CA 2.130 64.295 62.300 -0.225 0.000 1.022 78 V CB -0.617 31.157 31.823 -0.081 0.000 0.641 78 V HN 0.561 nan 8.190 nan 0.000 0.445 79 E N -0.313 119.570 120.200 -0.528 0.000 2.106 79 E HA -0.206 4.150 4.350 0.010 0.000 0.192 79 E C 2.275 178.741 176.600 -0.223 0.000 0.984 79 E CA 1.153 57.150 56.400 -0.672 0.000 0.806 79 E CB -0.241 28.261 29.700 -1.997 0.000 0.750 79 E HN 0.709 nan 8.360 nan 0.000 0.458 80 Q N -0.425 119.344 119.800 -0.051 0.000 2.083 80 Q HA -0.007 4.339 4.340 0.010 0.000 0.198 80 Q C 2.096 178.185 176.000 0.149 0.000 0.969 80 Q CA 0.857 56.747 55.803 0.145 0.000 0.838 80 Q CB -0.017 28.879 28.738 0.263 0.000 0.900 80 Q HN 0.198 nan 8.270 nan 0.000 0.436 81 M N 0.185 119.728 119.600 -0.095 0.000 2.296 81 M HA -0.050 4.436 4.480 0.010 0.000 0.265 81 M C 1.879 177.983 176.300 -0.327 0.000 1.064 81 M CA 1.146 56.227 55.300 -0.364 0.000 1.109 81 M CB -0.570 31.316 32.600 -1.190 0.000 1.396 81 M HN 0.016 nan 8.290 nan 0.000 0.430 82 S N -0.121 115.459 115.700 -0.201 0.000 2.555 82 S HA 0.183 4.659 4.470 0.010 0.000 0.230 82 S C 1.716 176.351 174.600 0.057 0.000 0.978 82 S CA 0.801 59.004 58.200 0.004 0.000 0.934 82 S CB -0.194 63.004 63.200 -0.003 0.000 0.766 82 S HN 0.729 nan 8.310 nan 0.000 0.533 83 G N 1.734 110.582 108.800 0.081 0.000 2.253 83 G HA2 -0.351 3.615 3.960 0.010 0.000 0.251 83 G HA3 -0.351 3.615 3.960 0.010 0.000 0.251 83 G C 1.055 176.019 174.900 0.107 0.000 0.998 83 G CA 0.480 45.648 45.100 0.114 0.000 0.621 83 G HN 0.470 nan 8.290 nan 0.000 0.524 84 R N -1.217 119.344 120.500 0.102 0.000 2.091 84 R HA -0.051 4.295 4.340 0.010 0.000 0.238 84 R C 0.613 177.111 176.300 0.330 0.000 1.136 84 R CA 1.457 57.653 56.100 0.160 0.000 0.959 84 R CB -0.055 30.304 30.300 0.099 0.000 0.856 84 R HN 0.385 nan 8.270 nan 0.000 0.437 85 W N 1.592 122.867 121.300 -0.042 0.000 2.391 85 W HA 0.347 5.012 4.660 0.007 0.000 0.311 85 W C -0.037 176.426 176.519 -0.094 0.000 1.087 85 W CA -0.940 56.368 57.345 -0.062 0.000 1.209 85 W CB 0.768 30.190 29.460 -0.063 0.000 1.273 85 W HN -0.252 nan 8.180 nan 0.000 0.482 86 K N 2.836 123.255 120.400 0.032 0.000 2.213 86 K HA 0.388 4.714 4.320 0.010 0.000 0.270 86 K C -0.674 175.856 176.600 -0.117 0.000 1.002 86 K CA -0.797 55.440 56.287 -0.082 0.000 0.868 86 K CB 1.912 34.364 32.500 -0.081 0.000 1.093 86 K HN 0.138 nan 8.250 nan 0.000 0.454 87 V N 4.693 124.491 119.914 -0.195 0.000 2.479 87 V HA 0.030 4.156 4.120 0.010 0.000 0.281 87 V C 1.062 177.090 176.094 -0.109 0.000 1.031 87 V CA 0.357 62.560 62.300 -0.162 0.000 1.038 87 V CB 0.725 32.359 31.823 -0.316 0.000 0.981 87 V HN 0.730 nan 8.190 nan 0.000 0.478 88 K N 1.909 122.278 120.400 -0.051 0.000 2.367 88 K HA 0.234 4.560 4.320 0.010 0.000 0.195 88 K C 0.527 177.182 176.600 0.092 0.000 1.060 88 K CA 0.162 56.442 56.287 -0.012 0.000 1.022 88 K CB 0.322 32.799 32.500 -0.037 0.000 0.894 88 K HN 0.720 nan 8.250 nan 0.000 0.540 89 H N 0.443 119.474 119.070 -0.065 0.000 2.489 89 H HA 0.110 4.672 4.556 0.010 0.000 0.343 89 H C -1.858 173.437 175.328 -0.054 0.000 1.086 89 H CA -2.395 53.623 56.048 -0.050 0.000 1.198 89 H CB 2.036 31.777 29.762 -0.036 0.000 1.490 89 H HN -0.135 nan 8.280 nan 0.000 0.504 90 P HA -0.245 nan 4.420 nan 0.000 0.216 90 P C 0.961 178.216 177.300 -0.075 0.000 1.154 90 P CA 1.500 64.534 63.100 -0.109 0.000 0.865 90 P CB 0.340 31.946 31.700 -0.157 0.000 0.789 91 D N 0.232 120.595 120.400 -0.061 0.000 2.103 91 D HA -0.184 4.462 4.640 0.010 0.000 0.190 91 D C 2.017 178.280 176.300 -0.062 0.000 0.997 91 D CA 1.081 55.062 54.000 -0.032 0.000 0.833 91 D CB -1.075 39.736 40.800 0.018 0.000 0.961 91 D HN 0.063 nan 8.370 nan 0.000 0.447 92 L N 0.116 121.309 121.223 -0.051 0.000 2.131 92 L HA -0.044 4.302 4.340 0.010 0.000 0.210 92 L C 2.558 179.286 176.870 -0.237 0.000 1.092 92 L CA 0.701 55.430 54.840 -0.185 0.000 0.759 92 L CB -1.290 40.718 42.059 -0.086 0.000 0.903 92 L HN 0.111 nan 8.230 nan 0.000 0.435 93 L N -0.392 120.766 121.223 -0.108 0.000 1.994 93 L HA -0.210 4.136 4.340 0.010 0.000 0.208 93 L C 2.491 179.354 176.870 -0.011 0.000 1.071 93 L CA 1.777 56.585 54.840 -0.052 0.000 0.745 93 L CB -0.561 41.473 42.059 -0.042 0.000 0.892 93 L HN 0.140 nan 8.230 nan 0.000 0.431 94 K N -1.094 119.280 120.400 -0.044 0.000 2.059 94 K HA -0.232 4.094 4.320 0.010 0.000 0.212 94 K C 1.961 178.528 176.600 -0.056 0.000 1.050 94 K CA 1.762 58.028 56.287 -0.034 0.000 0.927 94 K CB -0.368 32.110 32.500 -0.038 0.000 0.714 94 K HN 0.167 nan 8.250 nan 0.000 0.447 95 L N -0.290 120.851 121.223 -0.137 0.000 2.072 95 L HA -0.144 4.202 4.340 0.010 0.000 0.205 95 L C 2.134 178.893 176.870 -0.185 0.000 1.079 95 L CA 1.524 56.257 54.840 -0.179 0.000 0.752 95 L CB -0.881 41.005 42.059 -0.288 0.000 0.906 95 L HN 0.201 nan 8.230 nan 0.000 0.436 96 Y N -0.414 119.627 120.300 -0.433 0.000 2.114 96 Y HA -0.291 4.268 4.550 0.016 0.000 0.282 96 Y C 2.415 178.298 175.900 -0.029 0.000 1.165 96 Y CA 2.049 60.045 58.100 -0.173 0.000 1.148 96 Y CB -0.358 38.011 38.460 -0.153 0.000 0.972 96 Y HN -0.042 nan 8.280 nan 0.000 0.504 97 V N 0.849 120.778 119.914 0.024 0.000 2.261 97 V HA -0.384 3.741 4.120 0.010 0.000 0.246 97 V C 2.440 178.491 176.094 -0.071 0.000 1.047 97 V CA 2.353 64.635 62.300 -0.031 0.000 1.015 97 V CB -1.018 30.834 31.823 0.048 0.000 0.642 97 V HN 0.536 nan 8.190 nan 0.000 0.446 98 Q N -0.046 119.731 119.800 -0.038 0.000 2.062 98 Q HA -0.289 4.057 4.340 0.010 0.000 0.209 98 Q C 2.208 178.193 176.000 -0.024 0.000 0.996 98 Q CA 2.569 58.360 55.803 -0.021 0.000 0.859 98 Q CB -0.372 28.362 28.738 -0.007 0.000 0.920 98 Q HN 0.636 nan 8.270 nan 0.000 0.415 99 A N 0.277 123.078 122.820 -0.031 0.000 1.902 99 A HA -0.217 4.109 4.320 0.010 0.000 0.217 99 A C 2.055 179.593 177.584 -0.077 0.000 1.181 99 A CA 1.492 53.520 52.037 -0.015 0.000 0.623 99 A CB -0.597 18.442 19.000 0.065 0.000 0.818 99 A HN 0.454 nan 8.150 nan 0.000 0.443 100 Q N -0.506 119.163 119.800 -0.219 0.000 2.135 100 Q HA -0.153 4.193 4.340 0.010 0.000 0.204 100 Q C 2.404 178.364 176.000 -0.067 0.000 0.981 100 Q CA 1.642 57.315 55.803 -0.218 0.000 0.856 100 Q CB -0.714 27.774 28.738 -0.417 0.000 0.902 100 Q HN 0.667 nan 8.270 nan 0.000 0.425 101 A N 0.433 123.227 122.820 -0.043 0.000 1.972 101 A HA -0.123 4.203 4.320 0.010 0.000 0.219 101 A C 2.203 179.815 177.584 0.046 0.000 1.169 101 A CA 0.975 53.015 52.037 0.005 0.000 0.635 101 A CB -0.514 18.488 19.000 0.004 0.000 0.810 101 A HN 0.303 nan 8.150 nan 0.000 0.446 102 L N -1.161 120.098 121.223 0.060 0.000 2.095 102 L HA -0.068 4.278 4.340 0.010 0.000 0.204 102 L C 3.045 180.067 176.870 0.254 0.000 1.080 102 L CA 0.880 55.800 54.840 0.134 0.000 0.759 102 L CB -0.475 41.658 42.059 0.123 0.000 0.914 102 L HN 0.384 nan 8.230 nan 0.000 0.439 103 A N -0.022 122.892 122.820 0.156 0.000 1.972 103 A HA -0.215 4.111 4.320 0.010 0.000 0.219 103 A C 2.459 180.179 177.584 0.226 0.000 1.169 103 A CA 1.854 53.972 52.037 0.135 0.000 0.635 103 A CB -0.654 18.390 19.000 0.074 0.000 0.810 103 A HN 0.503 nan 8.150 nan 0.000 0.446 104 S N -0.567 115.224 115.700 0.152 0.000 2.515 104 S HA -0.118 4.358 4.470 0.010 0.000 0.231 104 S C 1.449 176.124 174.600 0.125 0.000 0.987 104 S CA 1.032 59.303 58.200 0.118 0.000 0.936 104 S CB -0.390 62.849 63.200 0.065 0.000 0.766 104 S HN 0.706 nan 8.310 nan 0.000 0.528 105 Q N -0.240 119.655 119.800 0.157 0.000 2.360 105 Q HA 0.317 4.663 4.340 0.010 0.000 0.202 105 Q C -0.703 175.270 176.000 -0.045 0.000 0.915 105 Q CA -0.009 55.815 55.803 0.034 0.000 0.943 105 Q CB 0.060 28.777 28.738 -0.034 0.000 1.064 105 Q HN 0.591 nan 8.270 nan 0.000 0.511 106 F N -0.322 119.626 119.950 -0.003 0.000 2.385 106 F HA 0.273 4.801 4.527 0.002 0.000 0.336 106 F C 1.501 177.296 175.800 -0.008 0.000 1.100 106 F CA -0.727 57.267 58.000 -0.010 0.000 1.116 106 F CB 1.071 40.059 39.000 -0.020 0.000 1.166 106 F HN -0.200 nan 8.300 nan 0.000 0.511 107 R N 0.772 121.350 120.500 0.130 0.000 2.062 107 R HA 0.040 4.386 4.340 0.010 0.000 0.229 107 R C 0.425 176.775 176.300 0.083 0.000 1.128 107 R CA 1.053 57.199 56.100 0.078 0.000 0.960 107 R CB 0.202 30.526 30.300 0.040 0.000 0.855 107 R HN 0.601 nan 8.270 nan 0.000 0.432 108 R N 0.213 120.770 120.500 0.095 0.000 2.621 108 R HA 0.478 4.824 4.340 0.010 0.000 0.292 108 R C -1.675 174.632 176.300 0.013 0.000 0.969 108 R CA -0.492 55.637 56.100 0.047 0.000 0.887 108 R CB 1.321 31.636 30.300 0.025 0.000 1.180 108 R HN 0.121 nan 8.270 nan 0.000 0.450 109 I N 4.383 124.906 120.570 -0.079 0.000 2.692 109 I HA 0.376 4.552 4.170 0.010 0.000 0.293 109 I C -1.672 174.246 176.117 -0.331 0.000 1.200 109 I CA -0.736 60.404 61.300 -0.267 0.000 1.036 109 I CB 2.081 39.834 38.000 -0.412 0.000 1.258 109 I HN 0.890 nan 8.210 nan 0.000 0.421 110 N N 5.008 123.435 118.700 -0.455 0.000 2.405 110 N HA 0.434 5.180 4.740 0.010 0.000 0.285 110 N C -2.073 173.038 175.510 -0.666 0.000 1.262 110 N CA -0.575 52.218 53.050 -0.428 0.000 0.773 110 N CB 1.909 40.302 38.487 -0.158 0.000 1.490 110 N HN 0.376 nan 8.380 nan 0.000 0.486 111 Y N -0.839 119.433 120.300 -0.047 0.000 2.391 111 Y HA 0.446 5.000 4.550 0.006 0.000 0.341 111 Y C -0.193 175.694 175.900 -0.022 0.000 0.965 111 Y CA -0.737 57.336 58.100 -0.046 0.000 1.067 111 Y CB 2.078 40.504 38.460 -0.056 0.000 1.199 111 Y HN 0.576 nan 8.280 nan 0.000 0.450 112 E N 2.728 122.999 120.200 0.119 0.000 2.275 112 E HA 0.241 4.597 4.350 0.010 0.000 0.270 112 E C -2.047 174.631 176.600 0.130 0.000 0.882 112 E CA -0.881 55.573 56.400 0.090 0.000 0.758 112 E CB 1.485 31.196 29.700 0.017 0.000 1.195 112 E HN 0.693 nan 8.360 nan 0.000 0.419 113 W N 7.016 128.288 121.300 -0.047 0.000 2.314 113 W HA 0.456 5.121 4.660 0.008 0.000 0.310 113 W C -1.123 175.369 176.519 -0.045 0.000 1.075 113 W CA -0.463 56.847 57.345 -0.058 0.000 1.253 113 W CB 0.608 30.011 29.460 -0.095 0.000 1.238 113 W HN 0.295 nan 8.180 nan 0.000 0.440 114 V N 5.259 124.770 119.914 -0.672 0.000 2.966 114 V HA 0.702 4.828 4.120 0.010 0.000 0.317 114 V C -1.935 173.528 176.094 -1.052 0.000 1.070 114 V CA -2.577 59.285 62.300 -0.730 0.000 1.008 114 V CB 1.017 32.628 31.823 -0.353 0.000 1.070 114 V HN 0.578 nan 8.190 nan 0.000 0.457 115 P HA 0.262 nan 4.420 nan 0.000 0.288 115 P C 0.292 177.416 177.300 -0.292 0.000 1.291 115 P CA -0.093 62.716 63.100 -0.485 0.000 0.766 115 P CB 1.089 32.608 31.700 -0.301 0.000 1.242 116 R N -0.671 119.740 120.500 -0.148 0.000 2.066 116 R HA 0.073 4.419 4.340 0.010 0.000 0.224 116 R C 2.255 178.519 176.300 -0.060 0.000 1.122 116 R CA 1.280 57.335 56.100 -0.075 0.000 0.974 116 R CB -0.992 29.296 30.300 -0.020 0.000 0.871 116 R HN 0.494 nan 8.270 nan 0.000 0.435 117 A N 0.842 123.624 122.820 -0.063 0.000 2.272 117 A HA -0.142 4.184 4.320 0.010 0.000 0.213 117 A C 1.579 179.125 177.584 -0.064 0.000 1.183 117 A CA 1.116 53.123 52.037 -0.050 0.000 0.719 117 A CB -0.308 18.662 19.000 -0.051 0.000 0.771 117 A HN 0.218 nan 8.150 nan 0.000 0.484 118 R N -1.519 118.925 120.500 -0.093 0.000 2.432 118 R HA 0.126 4.472 4.340 0.010 0.000 0.260 118 R C 0.226 176.489 176.300 -0.062 0.000 0.935 118 R CA 0.045 56.083 56.100 -0.104 0.000 1.080 118 R CB 0.227 30.436 30.300 -0.152 0.000 1.155 118 R HN 0.337 nan 8.270 nan 0.000 0.531 119 N N -0.106 118.583 118.700 -0.019 0.000 2.536 119 N HA -0.030 4.716 4.740 0.010 0.000 0.286 119 N C 0.800 176.369 175.510 0.098 0.000 1.577 119 N CA 0.084 53.162 53.050 0.047 0.000 0.883 119 N CB 0.659 39.158 38.487 0.020 0.000 1.390 119 N HN 0.067 nan 8.380 nan 0.000 0.491 120 T N -2.582 112.032 114.554 0.101 0.000 2.821 120 T HA -0.138 4.218 4.350 0.010 0.000 0.267 120 T C 1.730 176.519 174.700 0.147 0.000 1.046 120 T CA 0.938 63.095 62.100 0.096 0.000 1.139 120 T CB -0.500 68.412 68.868 0.073 0.000 0.871 120 T HN 0.290 nan 8.240 nan 0.000 0.454 121 Y N 2.025 122.398 120.300 0.122 0.000 2.089 121 Y HA 0.074 4.629 4.550 0.009 0.000 0.282 121 Y C 2.958 178.936 175.900 0.130 0.000 1.139 121 Y CA 1.498 59.695 58.100 0.162 0.000 1.123 121 Y CB -0.763 37.876 38.460 0.298 0.000 0.980 121 Y HN 0.302 nan 8.280 nan 0.000 0.493 122 A N -0.012 123.064 122.820 0.426 0.000 1.948 122 A HA -0.243 4.083 4.320 0.010 0.000 0.220 122 A C 1.792 179.472 177.584 0.160 0.000 1.177 122 A CA 2.221 54.421 52.037 0.272 0.000 0.636 122 A CB -0.838 18.301 19.000 0.231 0.000 0.815 122 A HN 0.567 nan 8.150 nan 0.000 0.449 123 D N -0.834 119.641 120.400 0.125 0.000 2.123 123 D HA -0.069 4.577 4.640 0.010 0.000 0.200 123 D C 2.214 178.544 176.300 0.051 0.000 0.976 123 D CA 0.922 54.971 54.000 0.082 0.000 0.831 123 D CB -0.308 40.530 40.800 0.063 0.000 0.974 123 D HN 0.407 nan 8.370 nan 0.000 0.469 124 R N 0.011 120.525 120.500 0.024 0.000 2.096 124 R HA -0.031 4.315 4.340 0.010 0.000 0.235 124 R C 2.400 178.681 176.300 -0.033 0.000 1.127 124 R CA 0.616 56.699 56.100 -0.028 0.000 0.968 124 R CB -0.238 30.003 30.300 -0.098 0.000 0.861 124 R HN 0.238 nan 8.270 nan 0.000 0.440 125 L N -0.292 120.923 121.223 -0.012 0.000 2.056 125 L HA -0.119 4.227 4.340 0.010 0.000 0.207 125 L C 2.659 179.539 176.870 0.016 0.000 1.078 125 L CA 1.149 55.992 54.840 0.004 0.000 0.749 125 L CB -0.559 41.538 42.059 0.064 0.000 0.901 125 L HN 0.224 nan 8.230 nan 0.000 0.433 126 A N 0.699 123.550 122.820 0.052 0.000 1.845 126 A HA -0.243 4.083 4.320 0.010 0.000 0.215 126 A C 2.002 179.601 177.584 0.026 0.000 1.195 126 A CA 2.228 54.297 52.037 0.054 0.000 0.616 126 A CB -0.930 18.129 19.000 0.097 0.000 0.832 126 A HN 0.462 nan 8.150 nan 0.000 0.443 127 N N 0.169 118.884 118.700 0.026 0.000 2.094 127 N HA -0.168 4.578 4.740 0.010 0.000 0.191 127 N C 1.097 176.606 175.510 -0.000 0.000 1.023 127 N CA 1.570 54.629 53.050 0.015 0.000 0.857 127 N CB -0.197 38.298 38.487 0.013 0.000 1.013 127 N HN 0.442 nan 8.380 nan 0.000 0.426 128 D N 0.324 120.717 120.400 -0.011 0.000 2.178 128 D HA -0.052 4.594 4.640 0.010 0.000 0.202 128 D C 1.888 178.172 176.300 -0.026 0.000 0.974 128 D CA 0.700 54.687 54.000 -0.021 0.000 0.841 128 D CB -0.365 40.416 40.800 -0.032 0.000 0.953 128 D HN 0.283 nan 8.370 nan 0.000 0.478 129 A N 2.107 124.907 122.820 -0.033 0.000 1.842 129 A HA -0.263 4.063 4.320 0.010 0.000 0.217 129 A C 2.286 179.848 177.584 -0.037 0.000 1.206 129 A CA 2.637 54.642 52.037 -0.053 0.000 0.630 129 A CB -0.820 18.131 19.000 -0.082 0.000 0.839 129 A HN 0.250 nan 8.150 nan 0.000 0.447 130 M N -0.496 119.092 119.600 -0.021 0.000 2.065 130 M HA -0.100 4.386 4.480 0.010 0.000 0.259 130 M C 0.461 176.756 176.300 -0.009 0.000 1.069 130 M CA 1.254 56.548 55.300 -0.009 0.000 1.110 130 M CB -1.825 30.778 32.600 0.005 0.000 1.328 130 M HN 0.232 nan 8.290 nan 0.000 0.405 131 D N 0.000 120.396 120.400 -0.007 0.000 6.856 131 D HA 0.000 4.646 4.640 0.010 0.000 0.175 131 D CA 0.000 53.996 54.000 -0.007 0.000 0.868 131 D CB 0.000 40.795 40.800 -0.008 0.000 0.688 131 D HN 0.000 nan 8.370 nan 0.000 0.683