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 1lcs_1_B DATA FIRST_RESID 4 DATA SEQUENCE PHQVYNVTWT ITNLVTGTKA NATSMLGTLT DAFPTMYFDL cDIIGNTWNP DATA SEQUENCE SDQEPFPGYG cDQPMRRWQQ RNTPFYVcPG HANRKQcGGP QDGFcAVWGc DATA SEQUENCE ETTGETYWRP TSSWDYITVK KGVTQGIYQc SGGGWcGPcY DKAVHSSTTG DATA SEQUENCE ASEGGRcNPL ILQFTQKGRQ TSWDGPKSWG LRLYRSGYDP IALFSVSRQV DATA SEQUENCE MTITP 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 4 P HA 0.000 nan 4.420 nan 0.000 0.216 4 P C 0.000 177.087 177.300 -0.355 0.000 1.155 4 P CA 0.000 62.876 63.100 -0.373 0.000 0.800 4 P CB 0.000 31.480 31.700 -0.366 0.000 0.726 5 H N 0.173 119.263 119.070 0.034 0.000 2.665 5 H HA 0.277 4.832 4.556 -0.000 0.000 0.248 5 H C 0.234 175.562 175.328 -0.000 0.000 1.175 5 H CA -0.383 55.683 56.048 0.031 0.000 0.952 5 H CB 0.647 30.422 29.762 0.021 0.000 1.883 5 H HN 0.327 nan 8.280 nan 0.000 0.623 6 Q N 0.904 120.713 119.800 0.014 0.000 2.474 6 Q HA 0.280 4.620 4.340 -0.000 0.000 0.256 6 Q C -0.086 175.828 176.000 -0.144 0.000 1.048 6 Q CA 0.065 55.778 55.803 -0.149 0.000 0.922 6 Q CB 1.647 30.157 28.738 -0.380 0.000 1.288 6 Q HN -0.001 nan 8.270 nan 0.000 0.484 7 V N 2.689 122.459 119.914 -0.241 0.000 2.350 7 V HA 0.295 4.415 4.120 -0.000 0.000 0.285 7 V C -1.033 174.942 176.094 -0.199 0.000 1.014 7 V CA -0.511 61.719 62.300 -0.118 0.000 0.831 7 V CB -0.047 31.744 31.823 -0.052 0.000 1.000 7 V HN 0.575 nan 8.190 nan 0.000 0.433 8 Y N 2.139 122.426 120.300 -0.021 0.000 2.596 8 Y HA 0.470 5.020 4.550 0.000 0.000 0.326 8 Y C 0.656 176.531 175.900 -0.042 0.000 1.167 8 Y CA -1.141 56.937 58.100 -0.036 0.000 1.246 8 Y CB 0.865 39.292 38.460 -0.055 0.000 1.347 8 Y HN 0.561 nan 8.280 nan 0.000 0.515 9 N N 0.407 119.195 118.700 0.146 0.000 2.408 9 N HA 0.279 5.019 4.740 -0.000 0.000 0.257 9 N C -1.791 173.720 175.510 0.002 0.000 1.064 9 N CA -0.074 53.006 53.050 0.051 0.000 0.952 9 N CB 0.574 39.080 38.487 0.031 0.000 1.093 9 N HN 0.385 nan 8.380 nan 0.000 0.490 10 V N 3.467 123.362 119.914 -0.032 0.000 2.357 10 V HA 0.384 4.504 4.120 -0.000 0.000 0.284 10 V C 0.015 176.023 176.094 -0.144 0.000 1.018 10 V CA -0.619 61.593 62.300 -0.145 0.000 0.841 10 V CB 1.225 32.957 31.823 -0.153 0.000 0.991 10 V HN 0.655 nan 8.190 nan 0.000 0.437 11 T N 4.450 118.867 114.554 -0.227 0.000 2.779 11 T HA 0.463 4.813 4.350 -0.000 0.000 0.280 11 T C -0.835 173.706 174.700 -0.265 0.000 0.987 11 T CA -0.237 61.778 62.100 -0.143 0.000 0.966 11 T CB 0.768 69.583 68.868 -0.088 0.000 0.933 11 T HN 0.579 nan 8.240 nan 0.000 0.442 12 W N 1.993 123.251 121.300 -0.070 0.000 2.478 12 W HA 0.540 5.200 4.660 -0.000 0.000 0.318 12 W C 0.114 176.623 176.519 -0.016 0.000 1.062 12 W CA -0.432 56.876 57.345 -0.062 0.000 1.210 12 W CB 1.607 31.036 29.460 -0.051 0.000 1.325 12 W HN 0.457 nan 8.180 nan 0.000 0.496 13 T N 4.466 119.150 114.554 0.218 0.000 2.893 13 T HA 0.565 4.915 4.350 -0.000 0.000 0.293 13 T C -0.775 173.999 174.700 0.123 0.000 1.027 13 T CA -0.680 61.498 62.100 0.130 0.000 0.988 13 T CB 1.211 70.119 68.868 0.067 0.000 1.043 13 T HN 0.126 nan 8.240 nan 0.000 0.461 14 I N 2.992 123.573 120.570 0.018 0.000 2.382 14 I HA 0.392 4.562 4.170 -0.000 0.000 0.285 14 I C 0.369 176.438 176.117 -0.079 0.000 1.007 14 I CA -0.542 60.705 61.300 -0.089 0.000 1.142 14 I CB 1.523 39.252 38.000 -0.453 0.000 1.289 14 I HN 0.622 nan 8.210 nan 0.000 0.453 15 T N 3.845 118.417 114.554 0.030 0.000 2.856 15 T HA 0.297 4.647 4.350 -0.000 0.000 0.283 15 T C -0.231 174.512 174.700 0.071 0.000 1.008 15 T CA -0.816 61.305 62.100 0.034 0.000 0.997 15 T CB 1.670 70.573 68.868 0.058 0.000 0.992 15 T HN 0.451 nan 8.240 nan 0.000 0.454 16 N N 4.028 122.749 118.700 0.035 0.000 2.405 16 N HA 0.104 4.844 4.740 -0.000 0.000 0.260 16 N C 1.171 176.724 175.510 0.071 0.000 1.152 16 N CA -0.155 52.925 53.050 0.051 0.000 0.948 16 N CB 0.273 38.765 38.487 0.009 0.000 1.111 16 N HN 0.707 nan 8.380 nan 0.000 0.485 17 L N 3.274 124.558 121.223 0.103 0.000 2.362 17 L HA -0.092 4.248 4.340 -0.000 0.000 0.219 17 L C 1.896 178.806 176.870 0.067 0.000 1.134 17 L CA 0.421 55.316 54.840 0.091 0.000 0.807 17 L CB 0.058 42.182 42.059 0.109 0.000 0.927 17 L HN 0.387 nan 8.230 nan 0.000 0.447 18 V N -0.488 119.462 119.914 0.060 0.000 2.379 18 V HA -0.186 3.934 4.120 -0.000 0.000 0.243 18 V C 2.572 178.690 176.094 0.039 0.000 1.035 18 V CA 2.246 64.575 62.300 0.049 0.000 1.035 18 V CB -0.300 31.554 31.823 0.051 0.000 0.673 18 V HN 0.625 nan 8.190 nan 0.000 0.457 19 T N -3.104 111.470 114.554 0.033 0.000 3.057 19 T HA 0.264 4.614 4.350 -0.000 0.000 0.254 19 T C 1.605 176.321 174.700 0.026 0.000 1.094 19 T CA 1.081 63.196 62.100 0.026 0.000 1.088 19 T CB 0.678 69.556 68.868 0.017 0.000 0.934 19 T HN 0.948 nan 8.240 nan 0.000 0.497 20 G N 0.736 109.555 108.800 0.031 0.000 2.179 20 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.260 20 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.260 20 G C 0.226 175.141 174.900 0.025 0.000 0.977 20 G CA 0.464 45.583 45.100 0.031 0.000 0.641 20 G HN 0.885 nan 8.290 nan 0.000 0.533 21 T N 0.328 114.893 114.554 0.018 0.000 2.913 21 T HA 0.530 4.880 4.350 -0.000 0.000 0.287 21 T C 0.477 175.180 174.700 0.005 0.000 1.008 21 T CA -0.193 61.913 62.100 0.010 0.000 1.067 21 T CB 0.456 69.326 68.868 0.005 0.000 0.996 21 T HN 0.273 nan 8.240 nan 0.000 0.513 22 K N 2.899 123.300 120.400 0.003 0.000 2.258 22 K HA 0.474 4.794 4.320 -0.000 0.000 0.284 22 K C 0.949 177.537 176.600 -0.020 0.000 1.051 22 K CA -0.458 55.826 56.287 -0.005 0.000 0.923 22 K CB 1.199 33.702 32.500 0.006 0.000 1.046 22 K HN 0.640 nan 8.250 nan 0.000 0.474 23 A N 3.598 126.383 122.820 -0.058 0.000 1.897 23 A HA -0.066 4.254 4.320 -0.000 0.000 0.215 23 A C 0.787 178.364 177.584 -0.011 0.000 1.181 23 A CA 1.294 53.293 52.037 -0.065 0.000 0.620 23 A CB -0.034 18.845 19.000 -0.201 0.000 0.821 23 A HN 0.772 nan 8.150 nan 0.000 0.443 24 N N -3.344 115.345 118.700 -0.019 0.000 3.127 24 N HA 0.546 5.286 4.740 -0.000 0.000 0.239 24 N C -1.880 173.656 175.510 0.043 0.000 1.407 24 N CA 0.398 53.470 53.050 0.037 0.000 0.891 24 N CB 1.350 39.897 38.487 0.100 0.000 1.447 24 N HN 0.522 nan 8.380 nan 0.000 0.507 25 A N 0.142 123.003 122.820 0.068 0.000 2.549 25 A HA 0.768 5.088 4.320 -0.000 0.000 0.297 25 A C -1.435 176.209 177.584 0.101 0.000 1.061 25 A CA -0.402 51.684 52.037 0.083 0.000 0.690 25 A CB 1.386 20.418 19.000 0.053 0.000 1.287 25 A HN 0.424 nan 8.150 nan 0.000 0.402 26 T N 1.489 116.123 114.554 0.133 0.000 2.991 26 T HA 0.598 4.948 4.350 -0.000 0.000 0.303 26 T C -0.423 174.354 174.700 0.129 0.000 1.015 26 T CA -0.292 61.888 62.100 0.134 0.000 1.007 26 T CB 1.512 70.482 68.868 0.169 0.000 1.034 26 T HN 0.594 nan 8.240 nan 0.000 0.446 27 S N 3.351 119.101 115.700 0.084 0.000 2.593 27 S HA 0.876 5.346 4.470 -0.000 0.000 0.297 27 S C -0.317 174.321 174.600 0.063 0.000 1.112 27 S CA -0.944 57.291 58.200 0.058 0.000 1.043 27 S CB 0.846 64.064 63.200 0.030 0.000 1.054 27 S HN 0.830 nan 8.310 nan 0.000 0.516 28 M N 1.282 120.915 119.600 0.054 0.000 2.346 28 M HA 0.464 4.944 4.480 -0.000 0.000 0.287 28 M C -2.091 174.234 176.300 0.042 0.000 1.100 28 M CA -0.627 54.705 55.300 0.053 0.000 0.950 28 M CB 0.646 33.289 32.600 0.072 0.000 1.815 28 M HN 0.301 nan 8.290 nan 0.000 0.497 29 L N 3.390 124.635 121.223 0.036 0.000 2.360 29 L HA 0.906 5.246 4.340 -0.000 0.000 0.276 29 L C 0.583 177.478 176.870 0.041 0.000 1.121 29 L CA 0.401 55.262 54.840 0.035 0.000 0.845 29 L CB 0.810 42.882 42.059 0.023 0.000 1.143 29 L HN 1.034 nan 8.230 nan 0.000 0.452 30 G N 1.070 109.901 108.800 0.053 0.000 2.349 30 G HA2 0.377 4.337 3.960 -0.000 0.000 0.294 30 G HA3 0.377 4.337 3.960 -0.000 0.000 0.294 30 G C -0.902 174.052 174.900 0.091 0.000 1.380 30 G CA -0.304 44.833 45.100 0.061 0.000 0.811 30 G HN 0.513 nan 8.290 nan 0.000 0.519 31 T N -0.950 113.666 114.554 0.102 0.000 2.899 31 T HA 0.493 4.843 4.350 -0.000 0.000 0.284 31 T C 1.723 176.501 174.700 0.131 0.000 1.004 31 T CA -0.564 61.624 62.100 0.147 0.000 1.043 31 T CB 1.169 70.127 68.868 0.149 0.000 1.013 31 T HN 0.457 nan 8.240 nan 0.000 0.518 32 L N 0.854 122.163 121.223 0.143 0.000 2.079 32 L HA -0.103 4.237 4.340 -0.000 0.000 0.210 32 L C 3.042 180.022 176.870 0.183 0.000 1.081 32 L CA 1.482 56.361 54.840 0.064 0.000 0.752 32 L CB -1.273 40.815 42.059 0.047 0.000 0.896 32 L HN 0.824 nan 8.230 nan 0.000 0.433 33 T N -0.352 114.342 114.554 0.234 0.000 2.788 33 T HA -0.142 4.208 4.350 -0.000 0.000 0.268 33 T C 1.046 175.978 174.700 0.386 0.000 1.044 33 T CA 1.684 63.963 62.100 0.299 0.000 1.139 33 T CB -0.256 68.730 68.868 0.196 0.000 0.867 33 T HN 0.536 nan 8.240 nan 0.000 0.454 34 D N 0.123 120.699 120.400 0.293 0.000 2.535 34 D HA 0.338 4.978 4.640 -0.000 0.000 0.229 34 D C 0.209 176.664 176.300 0.258 0.000 1.238 34 D CA -0.350 53.824 54.000 0.291 0.000 0.824 34 D CB -0.218 40.675 40.800 0.155 0.000 1.045 34 D HN 0.282 nan 8.370 nan 0.000 0.500 35 A N 0.742 123.637 122.820 0.124 0.000 3.015 35 A HA 0.502 4.822 4.320 -0.000 0.000 0.293 35 A C -0.980 176.403 177.584 -0.335 0.000 1.572 35 A CA -0.538 51.473 52.037 -0.043 0.000 1.274 35 A CB -0.996 17.965 19.000 -0.066 0.000 1.156 35 A HN 0.167 nan 8.150 nan 0.000 0.562 36 F N 2.957 122.806 119.950 -0.170 0.000 2.809 36 F HA 0.304 4.831 4.527 -0.000 0.000 0.369 36 F C -1.885 173.672 175.800 -0.405 0.000 1.225 36 F CA -1.723 55.905 58.000 -0.620 0.000 1.201 36 F CB 1.381 39.997 39.000 -0.640 0.000 1.527 36 F HN 0.386 nan 8.300 nan 0.000 0.565 37 P HA 0.234 nan 4.420 nan 0.000 0.289 37 P C -0.342 176.972 177.300 0.023 0.000 1.299 37 P CA -0.269 62.807 63.100 -0.041 0.000 0.766 37 P CB 1.002 32.700 31.700 -0.004 0.000 1.226 38 T N 1.518 116.080 114.554 0.013 0.000 2.767 38 T HA 0.365 4.715 4.350 -0.000 0.000 0.288 38 T C 0.350 174.936 174.700 -0.191 0.000 0.963 38 T CA -0.255 61.770 62.100 -0.126 0.000 1.019 38 T CB 0.029 68.797 68.868 -0.168 0.000 0.923 38 T HN 0.205 nan 8.240 nan 0.000 0.468 39 M N 3.466 122.898 119.600 -0.281 0.000 2.314 39 M HA 0.453 4.933 4.480 -0.000 0.000 0.342 39 M C -1.025 175.095 176.300 -0.301 0.000 1.171 39 M CA -0.622 54.597 55.300 -0.135 0.000 1.098 39 M CB 0.884 33.447 32.600 -0.063 0.000 1.559 39 M HN 0.572 nan 8.290 nan 0.000 0.459 40 Y N 2.603 122.951 120.300 0.081 0.000 2.442 40 Y HA 0.682 5.232 4.550 -0.000 0.000 0.344 40 Y C -0.498 175.487 175.900 0.142 0.000 0.976 40 Y CA -1.042 57.069 58.100 0.019 0.000 1.040 40 Y CB 1.643 40.092 38.460 -0.017 0.000 1.228 40 Y HN 0.623 nan 8.280 nan 0.000 0.451 41 F N -0.745 119.207 119.950 0.005 0.000 2.744 41 F HA 0.466 4.992 4.527 -0.000 0.000 0.311 41 F C -1.820 173.913 175.800 -0.112 0.000 1.144 41 F CA -1.173 56.786 58.000 -0.067 0.000 0.938 41 F CB 1.304 40.222 39.000 -0.137 0.000 1.292 41 F HN 0.355 nan 8.300 nan 0.000 0.444 42 D N 1.890 122.303 120.400 0.022 0.000 2.225 42 D HA 0.179 4.819 4.640 -0.000 0.000 0.249 42 D C 0.687 176.939 176.300 -0.081 0.000 1.052 42 D CA -0.346 53.592 54.000 -0.104 0.000 0.909 42 D CB 2.038 42.810 40.800 -0.047 0.000 1.186 42 D HN 0.778 nan 8.370 nan 0.000 0.431 43 L N 3.819 124.914 121.223 -0.214 0.000 2.042 43 L HA -0.159 4.181 4.340 -0.000 0.000 0.210 43 L C 2.188 178.910 176.870 -0.246 0.000 1.076 43 L CA 1.690 56.383 54.840 -0.245 0.000 0.749 43 L CB -0.552 41.321 42.059 -0.311 0.000 0.893 43 L HN 0.581 nan 8.230 nan 0.000 0.432 44 c N 0.261 118.745 118.600 -0.195 0.000 2.413 44 c HA -0.102 4.468 4.570 -0.000 0.000 0.292 44 c C 1.758 175.754 174.090 -0.157 0.000 1.435 44 c CA 0.669 56.878 56.329 -0.200 0.000 1.791 44 c CB -1.459 40.986 42.510 -0.108 0.000 1.784 44 c HN 0.557 nan 8.230 nan 0.000 0.548 45 D N 0.520 120.861 120.400 -0.099 0.000 2.328 45 D HA 0.119 4.759 4.640 -0.000 0.000 0.221 45 D C 1.340 177.587 176.300 -0.088 0.000 1.072 45 D CA 0.516 54.477 54.000 -0.065 0.000 0.850 45 D CB 0.046 40.839 40.800 -0.012 0.000 0.922 45 D HN 0.683 nan 8.370 nan 0.000 0.516 46 I N -2.293 118.193 120.570 -0.140 0.000 4.338 46 I HA 0.231 4.401 4.170 -0.000 0.000 0.329 46 I C 0.671 176.691 176.117 -0.162 0.000 1.378 46 I CA -0.519 60.708 61.300 -0.122 0.000 1.170 46 I CB 0.084 38.015 38.000 -0.116 0.000 1.206 46 I HN -0.272 nan 8.210 nan 0.000 0.432 47 I N 0.458 120.840 120.570 -0.313 0.000 2.882 47 I HA 0.699 4.869 4.170 -0.000 0.000 0.286 47 I C 0.977 177.030 176.117 -0.106 0.000 1.139 47 I CA -0.220 60.844 61.300 -0.393 0.000 1.379 47 I CB 0.352 37.866 38.000 -0.811 0.000 1.410 47 I HN 0.021 nan 8.210 nan 0.000 0.594 48 G N 2.539 111.364 108.800 0.042 0.000 2.531 48 G HA2 0.145 4.105 3.960 -0.000 0.000 0.253 48 G HA3 0.145 4.105 3.960 -0.000 0.000 0.253 48 G C 0.386 175.355 174.900 0.115 0.000 1.439 48 G CA -0.632 44.524 45.100 0.093 0.000 1.056 48 G HN 0.791 nan 8.290 nan 0.000 0.555 49 N N -0.324 118.442 118.700 0.110 0.000 2.336 49 N HA -0.016 4.724 4.740 -0.000 0.000 0.189 49 N C 1.365 176.950 175.510 0.126 0.000 1.113 49 N CA 1.050 54.159 53.050 0.100 0.000 0.858 49 N CB 0.572 39.098 38.487 0.066 0.000 0.970 49 N HN 0.527 nan 8.380 nan 0.000 0.471 50 T N -3.997 110.661 114.554 0.173 0.000 3.200 50 T HA 0.080 4.430 4.350 -0.000 0.000 0.284 50 T C 1.010 175.867 174.700 0.263 0.000 1.009 50 T CA -0.706 61.495 62.100 0.168 0.000 0.907 50 T CB -0.238 68.703 68.868 0.122 0.000 1.120 50 T HN 0.204 nan 8.240 nan 0.000 0.534 51 W N 2.677 124.044 121.300 0.112 0.000 2.488 51 W HA 0.241 4.901 4.660 0.000 0.000 0.304 51 W C -0.368 176.257 176.519 0.177 0.000 1.175 51 W CA 0.054 57.502 57.345 0.172 0.000 1.365 51 W CB -0.439 29.102 29.460 0.135 0.000 1.131 51 W HN 0.088 nan 8.180 nan 0.000 0.520 52 N N 2.486 121.454 118.700 0.447 0.000 2.447 52 N HA 0.049 4.789 4.740 -0.000 0.000 0.263 52 N C -2.346 173.177 175.510 0.022 0.000 1.226 52 N CA -0.345 52.833 53.050 0.214 0.000 0.906 52 N CB 0.050 38.637 38.487 0.167 0.000 1.060 52 N HN -0.048 nan 8.380 nan 0.000 0.468 53 P HA 0.004 nan 4.420 nan 0.000 0.269 53 P C 0.113 177.356 177.300 -0.095 0.000 1.215 53 P CA -0.184 62.816 63.100 -0.167 0.000 0.780 53 P CB 0.547 32.046 31.700 -0.337 0.000 0.898 54 S N 1.019 116.675 115.700 -0.073 0.000 2.573 54 S HA -0.017 4.453 4.470 -0.000 0.000 0.277 54 S C 0.934 175.488 174.600 -0.076 0.000 1.346 54 S CA -0.163 58.003 58.200 -0.057 0.000 1.034 54 S CB -0.030 63.142 63.200 -0.048 0.000 0.879 54 S HN 0.327 nan 8.310 nan 0.000 0.528 55 D N 2.466 122.828 120.400 -0.063 0.000 2.350 55 D HA -0.076 4.564 4.640 -0.000 0.000 0.216 55 D C 1.545 177.790 176.300 -0.092 0.000 0.968 55 D CA 1.025 54.978 54.000 -0.078 0.000 0.894 55 D CB 0.056 40.822 40.800 -0.056 0.000 0.909 55 D HN 0.684 nan 8.370 nan 0.000 0.520 56 Q N 0.268 120.022 119.800 -0.076 0.000 2.432 56 Q HA 0.010 4.350 4.340 -0.000 0.000 0.205 56 Q C 0.126 176.073 176.000 -0.088 0.000 0.945 56 Q CA 0.404 56.163 55.803 -0.073 0.000 0.924 56 Q CB 0.313 29.020 28.738 -0.051 0.000 1.016 56 Q HN 0.324 nan 8.270 nan 0.000 0.503 57 E N 2.932 123.072 120.200 -0.101 0.000 2.089 57 E HA 0.134 4.484 4.350 -0.000 0.000 0.284 57 E C -2.329 174.173 176.600 -0.164 0.000 1.023 57 E CA -1.964 54.374 56.400 -0.103 0.000 0.819 57 E CB 0.770 30.416 29.700 -0.090 0.000 1.076 57 E HN 0.074 nan 8.360 nan 0.000 0.396 58 P HA -0.032 nan 4.420 nan 0.000 0.271 58 P C -0.599 176.581 177.300 -0.200 0.000 1.233 58 P CA -0.139 62.745 63.100 -0.359 0.000 0.764 58 P CB 0.034 31.618 31.700 -0.193 0.000 0.825 59 F N 3.007 122.942 119.950 -0.026 0.000 2.594 59 F HA -0.184 4.343 4.527 -0.000 0.000 0.208 59 F C -0.529 175.250 175.800 -0.036 0.000 1.032 59 F CA -0.308 57.676 58.000 -0.027 0.000 0.877 59 F CB -1.907 37.089 39.000 -0.006 0.000 0.814 59 F HN 0.386 nan 8.300 nan 0.000 0.844 60 P HA -0.082 nan 4.420 nan 0.000 0.219 60 P C 1.466 178.796 177.300 0.050 0.000 1.146 60 P CA 2.047 65.120 63.100 -0.045 0.000 0.808 60 P CB 0.163 31.697 31.700 -0.276 0.000 0.779 61 G N -1.023 107.816 108.800 0.064 0.000 2.179 61 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.220 61 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.220 61 G C -0.045 174.988 174.900 0.221 0.000 0.990 61 G CA 0.045 45.228 45.100 0.138 0.000 0.646 61 G HN 0.646 nan 8.290 nan 0.000 0.517 62 Y N -2.958 117.352 120.300 0.017 0.000 2.814 62 Y HA 0.653 5.203 4.550 -0.000 0.000 0.348 62 Y C 0.223 176.166 175.900 0.072 0.000 1.245 62 Y CA -0.594 57.525 58.100 0.032 0.000 1.086 62 Y CB 0.843 39.292 38.460 -0.018 0.000 1.373 62 Y HN 1.801 nan 8.280 nan 0.000 0.451 63 G N -1.061 107.893 108.800 0.258 0.000 2.339 63 G HA2 0.192 4.151 3.960 -0.000 0.000 0.381 63 G HA3 0.192 4.151 3.960 -0.000 0.000 0.381 63 G C -0.975 174.081 174.900 0.261 0.000 1.400 63 G CA -0.362 44.881 45.100 0.238 0.000 1.002 63 G HN 1.186 nan 8.290 nan 0.000 0.633 64 c N 0.151 118.883 118.600 0.219 0.000 3.183 64 c HA 0.297 4.867 4.570 -0.000 0.000 0.285 64 c C 1.861 175.981 174.090 0.051 0.000 1.313 64 c CA 0.597 56.987 56.329 0.101 0.000 1.711 64 c CB -0.595 41.934 42.510 0.031 0.000 2.135 64 c HN 0.800 nan 8.230 nan 0.000 0.651 65 D N -0.240 120.191 120.400 0.050 0.000 2.301 65 D HA -0.006 4.634 4.640 -0.000 0.000 0.206 65 D C 0.571 176.877 176.300 0.009 0.000 0.979 65 D CA 0.902 54.917 54.000 0.025 0.000 0.874 65 D CB -0.091 40.722 40.800 0.023 0.000 0.968 65 D HN 0.330 nan 8.370 nan 0.000 0.510 66 Q N 0.244 120.046 119.800 0.002 0.000 2.301 66 Q HA 0.333 4.673 4.340 -0.000 0.000 0.267 66 Q C -1.907 174.068 176.000 -0.041 0.000 1.035 66 Q CA -2.153 53.644 55.803 -0.011 0.000 0.856 66 Q CB 1.767 30.501 28.738 -0.006 0.000 1.337 66 Q HN -0.139 nan 8.270 nan 0.000 0.450 67 P HA -0.193 nan 4.420 nan 0.000 0.214 67 P C 1.409 178.596 177.300 -0.188 0.000 1.163 67 P CA 1.910 64.840 63.100 -0.283 0.000 0.889 67 P CB -0.000 31.357 31.700 -0.570 0.000 0.790 68 M N -2.172 117.374 119.600 -0.091 0.000 2.394 68 M HA -0.012 4.468 4.480 -0.000 0.000 0.264 68 M C 1.971 178.329 176.300 0.096 0.000 1.073 68 M CA 1.671 56.993 55.300 0.037 0.000 1.111 68 M CB -0.576 32.059 32.600 0.058 0.000 1.401 68 M HN -0.245 nan 8.290 nan 0.000 0.448 69 R N 0.826 121.360 120.500 0.056 0.000 2.092 69 R HA 0.001 4.341 4.340 -0.000 0.000 0.231 69 R C 2.359 178.716 176.300 0.095 0.000 1.119 69 R CA 1.664 57.799 56.100 0.060 0.000 0.970 69 R CB -0.240 30.072 30.300 0.020 0.000 0.864 69 R HN 0.535 nan 8.270 nan 0.000 0.440 70 R N -0.363 120.187 120.500 0.083 0.000 2.073 70 R HA -0.131 4.209 4.340 -0.000 0.000 0.229 70 R C 2.098 178.481 176.300 0.139 0.000 1.120 70 R CA 1.252 57.412 56.100 0.099 0.000 0.967 70 R CB -0.351 29.979 30.300 0.050 0.000 0.862 70 R HN 0.443 nan 8.270 nan 0.000 0.436 71 W N 2.311 123.567 121.300 -0.074 0.000 2.354 71 W HA -0.228 4.432 4.660 -0.000 0.000 0.315 71 W C 1.505 178.006 176.519 -0.030 0.000 1.206 71 W CA 1.309 58.607 57.345 -0.078 0.000 1.290 71 W CB -0.035 29.335 29.460 -0.149 0.000 1.152 71 W HN 0.156 nan 8.180 nan 0.000 0.489 72 Q N 0.096 119.793 119.800 -0.172 0.000 2.167 72 Q HA -0.302 4.038 4.340 -0.000 0.000 0.202 72 Q C 2.268 178.179 176.000 -0.148 0.000 0.970 72 Q CA 1.795 57.432 55.803 -0.277 0.000 0.855 72 Q CB -0.479 28.208 28.738 -0.085 0.000 0.911 72 Q HN 0.526 nan 8.270 nan 0.000 0.438 73 Q N 0.665 120.463 119.800 -0.002 0.000 2.167 73 Q HA -0.163 4.177 4.340 -0.000 0.000 0.202 73 Q C 2.183 178.191 176.000 0.012 0.000 0.970 73 Q CA 0.735 56.591 55.803 0.089 0.000 0.855 73 Q CB 0.104 28.973 28.738 0.218 0.000 0.911 73 Q HN 0.086 nan 8.270 nan 0.000 0.438 74 R N 0.715 121.179 120.500 -0.060 0.000 2.096 74 R HA -0.058 4.282 4.340 -0.000 0.000 0.235 74 R C 0.274 176.480 176.300 -0.156 0.000 1.127 74 R CA 1.089 57.140 56.100 -0.082 0.000 0.968 74 R CB -0.192 30.075 30.300 -0.055 0.000 0.861 74 R HN 0.370 nan 8.270 nan 0.000 0.440 75 N N 0.892 119.406 118.700 -0.310 0.000 2.455 75 N HA 0.049 4.789 4.740 -0.000 0.000 0.258 75 N C -0.774 174.651 175.510 -0.142 0.000 1.158 75 N CA 0.202 53.081 53.050 -0.285 0.000 0.893 75 N CB 1.042 39.228 38.487 -0.501 0.000 1.173 75 N HN 0.013 nan 8.380 nan 0.000 0.503 76 T N 1.690 116.217 114.554 -0.046 0.000 2.861 76 T HA 0.388 4.738 4.350 -0.000 0.000 0.287 76 T C -2.413 172.352 174.700 0.110 0.000 1.003 76 T CA -1.230 60.880 62.100 0.017 0.000 0.977 76 T CB 3.010 71.891 68.868 0.021 0.000 0.996 76 T HN 0.046 nan 8.240 nan 0.000 0.448 77 P HA 0.548 nan 4.420 nan 0.000 0.275 77 P C -1.122 176.342 177.300 0.273 0.000 1.266 77 P CA -0.433 62.747 63.100 0.133 0.000 0.793 77 P CB 0.533 32.323 31.700 0.150 0.000 1.074 78 F N -1.989 118.003 119.950 0.070 0.000 2.719 78 F HA 0.668 5.195 4.527 -0.000 0.000 0.309 78 F C -1.809 174.019 175.800 0.047 0.000 1.138 78 F CA -1.435 56.594 58.000 0.049 0.000 0.943 78 F CB 0.759 39.753 39.000 -0.011 0.000 1.304 78 F HN 0.423 nan 8.300 nan 0.000 0.445 79 Y N -0.135 120.263 120.300 0.163 0.000 2.576 79 Y HA 0.902 5.452 4.550 -0.000 0.000 0.346 79 Y C -1.859 174.222 175.900 0.302 0.000 1.018 79 Y CA -1.893 56.252 58.100 0.075 0.000 1.050 79 Y CB 1.690 40.196 38.460 0.078 0.000 1.280 79 Y HN 0.586 nan 8.280 nan 0.000 0.474 80 V N 1.396 121.539 119.914 0.382 0.000 2.656 80 V HA 0.543 4.663 4.120 -0.000 0.000 0.307 80 V C -0.794 175.544 176.094 0.406 0.000 1.051 80 V CA -0.795 61.733 62.300 0.380 0.000 0.893 80 V CB 1.492 33.535 31.823 0.365 0.000 0.999 80 V HN 1.047 nan 8.190 nan 0.000 0.426 81 c N 6.084 124.937 118.600 0.423 0.000 2.408 81 c HA 0.625 5.195 4.570 -0.000 0.000 0.321 81 c C -2.482 171.773 174.090 0.275 0.000 1.245 81 c CA -1.435 55.106 56.329 0.353 0.000 1.523 81 c CB 1.874 44.584 42.510 0.334 0.000 2.178 81 c HN 0.657 nan 8.230 nan 0.000 0.488 82 P HA 0.215 nan 4.420 nan 0.000 0.278 82 P C 0.400 177.182 177.300 -0.862 0.000 1.238 82 P CA 0.371 62.954 63.100 -0.861 0.000 0.794 82 P CB 1.108 32.061 31.700 -1.245 0.000 0.955 83 G N 1.853 109.980 108.800 -1.122 0.000 2.494 83 G HA2 -0.157 3.803 3.960 -0.000 0.000 0.216 83 G HA3 -0.157 3.803 3.960 -0.000 0.000 0.216 83 G C 1.160 175.620 174.900 -0.733 0.000 1.140 83 G CA 0.164 44.377 45.100 -1.479 0.000 0.801 83 G HN 0.669 nan 8.290 nan 0.000 0.536 84 H N 0.669 119.434 119.070 -0.508 0.000 2.545 84 H HA 0.215 4.771 4.556 -0.000 0.000 0.282 84 H C 2.445 177.686 175.328 -0.146 0.000 1.020 84 H CA 0.695 56.589 56.048 -0.257 0.000 1.243 84 H CB -0.885 28.792 29.762 -0.141 0.000 1.377 84 H HN 0.315 nan 8.280 nan 0.000 0.581 85 A N 1.819 124.492 122.820 -0.244 0.000 1.940 85 A HA -0.313 4.007 4.320 -0.000 0.000 0.219 85 A C 1.578 179.040 177.584 -0.202 0.000 1.176 85 A CA 1.580 53.502 52.037 -0.192 0.000 0.631 85 A CB -0.678 18.276 19.000 -0.077 0.000 0.814 85 A HN 0.605 nan 8.150 nan 0.000 0.446 86 N N -1.920 116.667 118.700 -0.187 0.000 2.741 86 N HA -0.181 4.559 4.740 -0.000 0.000 0.251 86 N C -0.461 174.992 175.510 -0.096 0.000 1.112 86 N CA 1.176 54.144 53.050 -0.136 0.000 0.750 86 N CB -1.475 36.941 38.487 -0.118 0.000 1.119 86 N HN 0.701 nan 8.380 nan 0.000 0.561 87 R N 0.673 121.122 120.500 -0.085 0.000 2.308 87 R HA 0.203 4.543 4.340 -0.000 0.000 0.305 87 R C 1.537 177.827 176.300 -0.017 0.000 1.053 87 R CA -0.120 55.948 56.100 -0.054 0.000 0.957 87 R CB 0.651 30.920 30.300 -0.051 0.000 1.022 87 R HN 0.386 nan 8.270 nan 0.000 0.461 88 K N 1.934 122.327 120.400 -0.013 0.000 2.362 88 K HA -0.214 4.106 4.320 -0.000 0.000 0.200 88 K C 1.481 178.088 176.600 0.013 0.000 1.046 88 K CA 1.130 57.420 56.287 0.006 0.000 0.952 88 K CB 0.136 32.636 32.500 -0.001 0.000 0.753 88 K HN 0.548 nan 8.250 nan 0.000 0.466 89 Q N 0.584 120.386 119.800 0.005 0.000 2.311 89 Q HA -0.035 4.305 4.340 -0.000 0.000 0.203 89 Q C 1.216 177.226 176.000 0.017 0.000 0.954 89 Q CA 0.887 56.693 55.803 0.005 0.000 0.885 89 Q CB 0.094 28.830 28.738 -0.003 0.000 0.963 89 Q HN 0.466 nan 8.270 nan 0.000 0.471 90 c N 0.501 119.123 118.600 0.036 0.000 2.539 90 c HA 0.342 4.912 4.570 -0.000 0.000 0.268 90 c C 1.198 175.347 174.090 0.098 0.000 1.395 90 c CA 0.332 56.702 56.329 0.068 0.000 1.757 90 c CB -1.341 41.226 42.510 0.095 0.000 1.851 90 c HN 0.777 nan 8.230 nan 0.000 0.545 91 G N 0.018 108.870 108.800 0.087 0.000 2.828 91 G HA2 0.241 4.201 3.960 -0.000 0.000 0.463 91 G HA3 0.241 4.201 3.960 -0.000 0.000 0.463 91 G C 0.047 175.053 174.900 0.177 0.000 1.394 91 G CA -0.513 44.641 45.100 0.090 0.000 0.862 91 G HN 0.715 nan 8.290 nan 0.000 0.540 92 G N -0.958 107.910 108.800 0.114 0.000 2.641 92 G HA2 0.683 4.643 3.960 -0.000 0.000 0.239 92 G HA3 0.683 4.643 3.960 -0.000 0.000 0.239 92 G C -0.854 173.947 174.900 -0.165 0.000 1.402 92 G CA 0.175 45.364 45.100 0.147 0.000 1.046 92 G HN 0.608 nan 8.290 nan 0.000 0.565 93 P HA -0.162 nan 4.420 nan 0.000 0.216 93 P C 1.758 178.902 177.300 -0.261 0.000 1.154 93 P CA 1.873 64.720 63.100 -0.423 0.000 0.865 93 P CB -0.018 31.590 31.700 -0.154 0.000 0.789 94 Q N -1.410 118.319 119.800 -0.118 0.000 2.541 94 Q HA -0.100 4.240 4.340 -0.000 0.000 0.215 94 Q C 0.419 176.395 176.000 -0.039 0.000 0.977 94 Q CA 1.089 56.862 55.803 -0.049 0.000 0.934 94 Q CB -0.502 28.230 28.738 -0.009 0.000 0.988 94 Q HN 0.267 nan 8.270 nan 0.000 0.521 95 D N -0.327 120.015 120.400 -0.097 0.000 2.527 95 D HA 0.136 4.776 4.640 -0.000 0.000 0.224 95 D C 0.562 176.799 176.300 -0.105 0.000 1.217 95 D CA 0.471 54.436 54.000 -0.059 0.000 0.819 95 D CB 0.953 41.739 40.800 -0.023 0.000 1.061 95 D HN 0.400 nan 8.370 nan 0.000 0.515 96 G N 1.382 110.029 108.800 -0.255 0.000 2.233 96 G HA2 -0.379 3.581 3.960 -0.000 0.000 0.270 96 G HA3 -0.379 3.581 3.960 -0.000 0.000 0.270 96 G C 0.689 175.473 174.900 -0.194 0.000 1.011 96 G CA 0.397 45.321 45.100 -0.294 0.000 0.762 96 G HN 0.418 nan 8.290 nan 0.000 0.511 97 F N -3.864 116.112 119.950 0.043 0.000 2.988 97 F HA -0.286 4.241 4.527 -0.000 0.000 0.287 97 F C 1.343 177.174 175.800 0.052 0.000 0.781 97 F CA 0.371 58.387 58.000 0.028 0.000 1.221 97 F CB -1.968 37.032 39.000 -0.001 0.000 1.392 97 F HN 0.457 nan 8.300 nan 0.000 0.425 98 c N 0.152 118.851 118.600 0.165 0.000 2.814 98 c HA 0.663 5.233 4.570 -0.000 0.000 0.242 98 c C 1.935 176.029 174.090 0.008 0.000 1.704 98 c CA -0.214 56.198 56.329 0.139 0.000 1.608 98 c CB -0.639 42.034 42.510 0.272 0.000 2.939 98 c HN 0.592 nan 8.230 nan 0.000 0.512 99 A N 0.401 123.221 122.820 -0.000 0.000 1.972 99 A HA 0.124 4.444 4.320 -0.000 0.000 0.219 99 A C 0.873 178.373 177.584 -0.141 0.000 1.169 99 A CA 1.649 53.653 52.037 -0.054 0.000 0.635 99 A CB 0.044 19.034 19.000 -0.017 0.000 0.810 99 A HN 0.477 nan 8.150 nan 0.000 0.446 100 V N -3.080 116.754 119.914 -0.134 0.000 3.040 100 V HA 0.308 4.428 4.120 -0.000 0.000 0.312 100 V C -0.719 175.270 176.094 -0.174 0.000 1.115 100 V CA -1.281 60.906 62.300 -0.189 0.000 0.998 100 V CB 1.537 33.321 31.823 -0.065 0.000 1.042 100 V HN 0.588 nan 8.190 nan 0.000 0.433 101 W N 1.607 122.862 121.300 -0.076 0.000 2.170 101 W HA 0.449 5.109 4.660 -0.000 0.000 0.342 101 W C 1.420 177.870 176.519 -0.115 0.000 1.294 101 W CA 1.440 58.693 57.345 -0.154 0.000 1.246 101 W CB 0.412 29.732 29.460 -0.233 0.000 1.156 101 W HN 1.015 nan 8.180 nan 0.000 0.572 102 G N -0.288 108.641 108.800 0.216 0.000 2.234 102 G HA2 -0.353 3.607 3.960 -0.000 0.000 0.235 102 G HA3 -0.353 3.607 3.960 -0.000 0.000 0.235 102 G C 0.732 175.720 174.900 0.146 0.000 0.997 102 G CA 0.086 45.255 45.100 0.115 0.000 0.623 102 G HN 0.632 nan 8.290 nan 0.000 0.514 103 c N 2.305 120.999 118.600 0.157 0.000 2.446 103 c HA 0.245 4.815 4.570 -0.000 0.000 0.279 103 c C 1.621 175.846 174.090 0.224 0.000 1.366 103 c CA 0.614 57.043 56.329 0.167 0.000 1.763 103 c CB -0.633 41.961 42.510 0.140 0.000 1.929 103 c HN 0.718 nan 8.230 nan 0.000 0.509 104 E N 1.805 122.167 120.200 0.269 0.000 2.404 104 E HA 0.044 4.394 4.350 -0.000 0.000 0.261 104 E C 0.471 177.209 176.600 0.229 0.000 1.074 104 E CA 1.153 57.745 56.400 0.320 0.000 0.917 104 E CB 0.516 30.466 29.700 0.416 0.000 0.965 104 E HN 0.478 nan 8.360 nan 0.000 0.433 105 T N -1.141 113.521 114.554 0.180 0.000 3.041 105 T HA 0.204 4.554 4.350 -0.000 0.000 0.276 105 T C 0.502 175.214 174.700 0.020 0.000 0.948 105 T CA 0.392 62.528 62.100 0.059 0.000 0.885 105 T CB 0.437 69.256 68.868 -0.081 0.000 1.175 105 T HN 0.614 nan 8.240 nan 0.000 0.529 106 T N -1.160 113.429 114.554 0.058 0.000 2.658 106 T HA 0.602 4.952 4.350 -0.000 0.000 0.305 106 T C -0.434 174.245 174.700 -0.035 0.000 1.551 106 T CA 0.760 62.849 62.100 -0.018 0.000 0.985 106 T CB 1.044 69.889 68.868 -0.039 0.000 1.731 106 T HN 1.324 nan 8.240 nan 0.000 0.486 107 G N 0.639 109.354 108.800 -0.142 0.000 2.297 107 G HA2 0.195 4.155 3.960 -0.000 0.000 0.209 107 G HA3 0.195 4.155 3.960 -0.000 0.000 0.209 107 G C -1.577 172.900 174.900 -0.703 0.000 1.267 107 G CA -0.050 44.817 45.100 -0.387 0.000 1.127 107 G HN 0.796 nan 8.290 nan 0.000 0.498 108 E N 0.763 120.268 120.200 -1.157 0.000 2.502 108 E HA 0.529 4.879 4.350 -0.000 0.000 0.261 108 E C -0.315 175.850 176.600 -0.726 0.000 0.974 108 E CA 0.054 55.956 56.400 -0.830 0.000 0.795 108 E CB 1.516 30.801 29.700 -0.692 0.000 1.385 108 E HN 0.881 nan 8.360 nan 0.000 0.400 109 T N -1.794 112.271 114.554 -0.814 0.000 2.804 109 T HA 0.211 4.561 4.350 -0.000 0.000 0.290 109 T C 0.908 175.192 174.700 -0.694 0.000 1.099 109 T CA -0.702 60.865 62.100 -0.888 0.000 1.011 109 T CB 0.353 68.078 68.868 -1.904 0.000 1.291 109 T HN 0.375 nan 8.240 nan 0.000 0.523 110 Y N -0.442 119.633 120.300 -0.374 0.000 2.333 110 Y HA 0.039 4.589 4.550 -0.000 0.000 0.290 110 Y C 1.754 177.603 175.900 -0.086 0.000 1.144 110 Y CA 0.782 58.801 58.100 -0.136 0.000 1.228 110 Y CB -0.895 37.585 38.460 0.034 0.000 0.985 110 Y HN 0.803 nan 8.280 nan 0.000 0.542 111 W N 1.010 121.932 121.300 -0.629 0.000 3.345 111 W HA 0.370 5.030 4.660 -0.000 0.000 0.282 111 W C 0.164 176.530 176.519 -0.255 0.000 1.302 111 W CA -0.784 56.324 57.345 -0.395 0.000 1.724 111 W CB -0.407 28.706 29.460 -0.578 0.000 1.104 111 W HN -0.161 nan 8.180 nan 0.000 0.694 112 R N 1.564 121.768 120.500 -0.494 0.000 2.939 112 R HA -0.177 4.163 4.340 -0.000 0.000 0.255 112 R C -2.280 173.869 176.300 -0.251 0.000 0.882 112 R CA 0.453 56.337 56.100 -0.360 0.000 0.658 112 R CB -1.698 28.504 30.300 -0.163 0.000 1.447 112 R HN 0.216 nan 8.270 nan 0.000 0.506 113 P HA 0.015 nan 4.420 nan 0.000 0.267 113 P C -0.198 177.074 177.300 -0.048 0.000 1.205 113 P CA 0.422 63.495 63.100 -0.044 0.000 0.765 113 P CB 1.224 32.927 31.700 0.005 0.000 0.828 114 T N 1.056 115.615 114.554 0.008 0.000 2.831 114 T HA 0.586 4.936 4.350 -0.000 0.000 0.287 114 T C -0.716 173.975 174.700 -0.015 0.000 1.070 114 T CA -0.489 61.598 62.100 -0.023 0.000 1.010 114 T CB 1.682 70.538 68.868 -0.019 0.000 1.264 114 T HN 0.453 nan 8.240 nan 0.000 0.532 115 S N -0.528 115.138 115.700 -0.056 0.000 2.537 115 S HA 0.476 4.946 4.470 -0.000 0.000 0.271 115 S C 0.479 175.040 174.600 -0.067 0.000 1.148 115 S CA -0.132 58.014 58.200 -0.090 0.000 0.868 115 S CB 1.329 64.336 63.200 -0.321 0.000 1.115 115 S HN 0.781 nan 8.310 nan 0.000 0.461 116 S N 2.420 118.144 115.700 0.041 0.000 2.535 116 S HA 0.136 4.606 4.470 -0.000 0.000 0.214 116 S C 1.208 175.898 174.600 0.151 0.000 0.980 116 S CA -0.017 58.240 58.200 0.094 0.000 0.907 116 S CB -0.297 62.985 63.200 0.137 0.000 0.790 116 S HN 0.917 nan 8.310 nan 0.000 0.510 117 W N 0.409 121.706 121.300 -0.004 0.000 2.942 117 W HA 0.443 5.103 4.660 -0.000 0.000 0.260 117 W C -0.375 176.062 176.519 -0.138 0.000 1.101 117 W CA -0.229 57.098 57.345 -0.029 0.000 1.436 117 W CB -0.675 28.759 29.460 -0.044 0.000 0.883 117 W HN 0.028 nan 8.180 nan 0.000 0.646 118 D N 1.394 121.046 120.400 -1.246 0.000 2.362 118 D HA -0.017 4.623 4.640 -0.000 0.000 0.238 118 D C 0.402 176.434 176.300 -0.446 0.000 1.212 118 D CA 0.251 53.543 54.000 -1.179 0.000 0.902 118 D CB 0.752 40.969 40.800 -0.972 0.000 1.180 118 D HN 0.098 nan 8.370 nan 0.000 0.445 119 Y N 0.291 120.727 120.300 0.226 0.000 2.482 119 Y HA 0.183 4.733 4.550 0.000 0.000 0.270 119 Y C 0.887 176.948 175.900 0.268 0.000 1.152 119 Y CA -0.370 57.950 58.100 0.368 0.000 1.292 119 Y CB -0.036 38.788 38.460 0.605 0.000 1.070 119 Y HN 0.230 nan 8.280 nan 0.000 0.528 120 I N -2.753 117.917 120.570 0.166 0.000 3.279 120 I HA 0.761 4.931 4.170 -0.000 0.000 0.315 120 I C -0.805 175.214 176.117 -0.164 0.000 1.187 120 I CA -1.128 60.088 61.300 -0.139 0.000 0.953 120 I CB 2.558 40.277 38.000 -0.469 0.000 1.279 120 I HN -0.201 nan 8.210 nan 0.000 0.465 121 T N 0.105 114.533 114.554 -0.211 0.000 2.909 121 T HA 0.792 5.142 4.350 -0.000 0.000 0.299 121 T C -1.032 173.566 174.700 -0.169 0.000 1.073 121 T CA -0.694 61.313 62.100 -0.155 0.000 0.999 121 T CB 1.841 70.635 68.868 -0.123 0.000 1.098 121 T HN 0.579 nan 8.240 nan 0.000 0.477 122 V N 3.209 123.065 119.914 -0.097 0.000 2.577 122 V HA 0.709 4.829 4.120 -0.000 0.000 0.303 122 V C -0.345 175.765 176.094 0.027 0.000 1.042 122 V CA -0.884 61.389 62.300 -0.046 0.000 0.872 122 V CB 1.715 33.574 31.823 0.061 0.000 0.998 122 V HN 1.199 nan 8.190 nan 0.000 0.423 123 K N 3.069 123.464 120.400 -0.008 0.000 2.433 123 K HA 0.714 5.034 4.320 -0.000 0.000 0.252 123 K C -1.055 175.573 176.600 0.047 0.000 1.015 123 K CA -1.205 55.096 56.287 0.023 0.000 0.860 123 K CB 2.528 34.990 32.500 -0.063 0.000 1.359 123 K HN 0.345 nan 8.250 nan 0.000 0.452 124 K N 0.496 120.941 120.400 0.075 0.000 2.270 124 K HA 0.225 4.545 4.320 -0.000 0.000 0.276 124 K C 0.341 176.934 176.600 -0.012 0.000 1.023 124 K CA -0.331 55.983 56.287 0.044 0.000 0.955 124 K CB 1.256 33.806 32.500 0.084 0.000 0.975 124 K HN 0.760 nan 8.250 nan 0.000 0.471 125 G N 0.909 109.689 108.800 -0.032 0.000 2.532 125 G HA2 0.340 4.300 3.960 -0.000 0.000 0.291 125 G HA3 0.340 4.300 3.960 -0.000 0.000 0.291 125 G C -0.642 174.273 174.900 0.025 0.000 1.349 125 G CA -0.665 44.437 45.100 0.002 0.000 1.038 125 G HN 0.349 nan 8.290 nan 0.000 0.518 126 V N -0.262 119.676 119.914 0.040 0.000 2.439 126 V HA 0.651 4.771 4.120 -0.000 0.000 0.282 126 V C 0.473 176.599 176.094 0.054 0.000 1.039 126 V CA -0.147 62.181 62.300 0.047 0.000 0.913 126 V CB 0.991 32.840 31.823 0.043 0.000 0.983 126 V HN 0.914 nan 8.190 nan 0.000 0.460 127 T N 2.864 117.466 114.554 0.080 0.000 2.886 127 T HA 0.280 4.630 4.350 -0.000 0.000 0.330 127 T C -0.011 174.775 174.700 0.143 0.000 1.488 127 T CA -0.446 61.714 62.100 0.100 0.000 1.054 127 T CB 2.115 71.045 68.868 0.103 0.000 1.348 127 T HN 0.675 nan 8.240 nan 0.000 0.489 128 Q N 1.462 121.353 119.800 0.151 0.000 2.392 128 Q HA 0.222 4.562 4.340 -0.000 0.000 0.203 128 Q C 1.726 177.816 176.000 0.150 0.000 0.917 128 Q CA 0.412 56.337 55.803 0.203 0.000 0.939 128 Q CB 0.130 29.042 28.738 0.291 0.000 1.063 128 Q HN 1.063 nan 8.270 nan 0.000 0.516 129 G N 2.404 111.271 108.800 0.113 0.000 2.704 129 G HA2 -0.347 3.613 3.960 -0.000 0.000 0.344 129 G HA3 -0.347 3.613 3.960 -0.000 0.000 0.344 129 G C 0.212 174.882 174.900 -0.383 0.000 1.200 129 G CA 0.659 45.757 45.100 -0.002 0.000 0.962 129 G HN 0.356 nan 8.290 nan 0.000 0.552 130 I N 1.098 121.076 120.570 -0.987 0.000 2.466 130 I HA 0.602 4.772 4.170 -0.000 0.000 0.289 130 I C -0.652 175.074 176.117 -0.650 0.000 1.026 130 I CA -0.962 59.795 61.300 -0.906 0.000 1.078 130 I CB 1.984 39.270 38.000 -1.190 0.000 1.249 130 I HN 0.639 nan 8.210 nan 0.000 0.429 131 Y N 3.117 123.332 120.300 -0.141 0.000 2.581 131 Y HA 0.511 5.061 4.550 -0.000 0.000 0.345 131 Y C -0.698 175.339 175.900 0.229 0.000 1.036 131 Y CA -1.544 56.572 58.100 0.026 0.000 1.042 131 Y CB 0.884 39.347 38.460 0.004 0.000 1.289 131 Y HN 0.508 nan 8.280 nan 0.000 0.471 132 Q N 2.516 122.649 119.800 0.556 0.000 2.295 132 Q HA 0.527 4.867 4.340 -0.000 0.000 0.259 132 Q C -0.524 175.635 176.000 0.266 0.000 0.976 132 Q CA -0.591 55.391 55.803 0.298 0.000 0.923 132 Q CB 0.608 29.394 28.738 0.080 0.000 1.185 132 Q HN 0.984 nan 8.270 nan 0.000 0.410 133 c N 1.539 120.258 118.600 0.199 0.000 2.345 133 c HA 0.527 5.097 4.570 -0.000 0.000 0.370 133 c C 1.949 176.053 174.090 0.023 0.000 1.209 133 c CA -0.448 55.977 56.329 0.159 0.000 2.133 133 c CB 0.991 43.659 42.510 0.264 0.000 2.293 133 c HN 0.999 nan 8.230 nan 0.000 0.544 134 S N 1.396 117.100 115.700 0.008 0.000 2.426 134 S HA -0.223 4.247 4.470 -0.000 0.000 0.253 134 S C 2.009 176.585 174.600 -0.040 0.000 1.104 134 S CA 2.598 60.786 58.200 -0.020 0.000 1.158 134 S CB -1.330 61.860 63.200 -0.016 0.000 1.043 134 S HN 1.240 nan 8.310 nan 0.000 0.443 135 G N 0.036 108.810 108.800 -0.044 0.000 2.513 135 G HA2 0.087 4.047 3.960 -0.000 0.000 0.219 135 G HA3 0.087 4.047 3.960 -0.000 0.000 0.219 135 G C 1.135 175.974 174.900 -0.101 0.000 1.160 135 G CA 1.409 46.469 45.100 -0.067 0.000 0.767 135 G HN 1.166 nan 8.290 nan 0.000 0.571 136 G N -1.885 106.831 108.800 -0.139 0.000 2.797 136 G HA2 0.123 4.083 3.960 -0.000 0.000 0.195 136 G HA3 0.123 4.083 3.960 -0.000 0.000 0.195 136 G C 0.851 175.530 174.900 -0.368 0.000 1.026 136 G CA 0.451 45.427 45.100 -0.207 0.000 0.759 136 G HN 1.107 nan 8.290 nan 0.000 0.475 137 G N -0.583 108.007 108.800 -0.351 0.000 2.494 137 G HA2 0.452 4.412 3.960 -0.000 0.000 0.270 137 G HA3 0.452 4.412 3.960 -0.000 0.000 0.270 137 G C -0.329 174.238 174.900 -0.554 0.000 1.423 137 G CA -0.550 44.235 45.100 -0.525 0.000 1.055 137 G HN 0.311 nan 8.290 nan 0.000 0.536 138 W N -0.970 120.243 121.300 -0.146 0.000 2.417 138 W HA 0.531 5.191 4.660 -0.000 0.000 0.317 138 W C -0.209 176.071 176.519 -0.399 0.000 1.121 138 W CA -0.893 56.342 57.345 -0.183 0.000 1.208 138 W CB 1.423 30.850 29.460 -0.055 0.000 1.253 138 W HN 0.436 nan 8.180 nan 0.000 0.533 139 c N 1.823 120.333 118.600 -0.151 0.000 3.171 139 c HA 1.045 5.615 4.570 -0.000 0.000 0.308 139 c C 0.358 174.038 174.090 -0.683 0.000 1.334 139 c CA -0.580 55.502 56.329 -0.412 0.000 1.473 139 c CB 1.310 43.687 42.510 -0.222 0.000 1.866 139 c HN 1.077 nan 8.230 nan 0.000 0.465 140 G N 0.769 109.305 108.800 -0.439 0.000 2.339 140 G HA2 0.283 4.243 3.960 -0.000 0.000 0.381 140 G HA3 0.283 4.243 3.960 -0.000 0.000 0.381 140 G C -3.007 171.880 174.900 -0.021 0.000 1.400 140 G CA -0.569 44.290 45.100 -0.401 0.000 1.002 140 G HN 0.300 nan 8.290 nan 0.000 0.633 141 P HA 0.007 nan 4.420 nan 0.000 0.220 141 P C 1.861 179.168 177.300 0.012 0.000 1.144 141 P CA 1.516 64.636 63.100 0.032 0.000 0.800 141 P CB 0.126 31.853 31.700 0.046 0.000 0.772 142 c N -3.633 114.934 118.600 -0.055 0.000 2.456 142 c HA -0.041 4.529 4.570 -0.000 0.000 0.279 142 c C 1.059 175.002 174.090 -0.245 0.000 1.427 142 c CA 0.153 56.395 56.329 -0.145 0.000 1.778 142 c CB -1.905 40.468 42.510 -0.228 0.000 1.842 142 c HN 0.158 nan 8.230 nan 0.000 0.531 143 Y N 0.999 121.269 120.300 -0.050 0.000 2.316 143 Y HA 0.263 4.813 4.550 -0.000 0.000 0.331 143 Y C 0.489 176.390 175.900 0.001 0.000 1.083 143 Y CA -0.274 57.812 58.100 -0.025 0.000 1.206 143 Y CB 0.173 38.608 38.460 -0.040 0.000 1.195 143 Y HN 0.059 nan 8.280 nan 0.000 0.497 144 D N 3.917 124.400 120.400 0.139 0.000 2.339 144 D HA -0.009 4.631 4.640 -0.000 0.000 0.256 144 D C 0.818 177.190 176.300 0.121 0.000 1.214 144 D CA -0.094 53.966 54.000 0.099 0.000 0.877 144 D CB 0.923 41.766 40.800 0.072 0.000 1.111 144 D HN 0.753 nan 8.370 nan 0.000 0.478 145 K N 2.949 123.404 120.400 0.092 0.000 2.360 145 K HA -0.103 4.217 4.320 -0.000 0.000 0.201 145 K C 1.388 178.024 176.600 0.060 0.000 1.046 145 K CA 0.963 57.297 56.287 0.079 0.000 0.945 145 K CB 0.109 32.642 32.500 0.054 0.000 0.750 145 K HN 0.229 nan 8.250 nan 0.000 0.464 146 A N 1.566 124.419 122.820 0.054 0.000 1.878 146 A HA 0.021 4.341 4.320 -0.000 0.000 0.213 146 A C 2.338 179.950 177.584 0.047 0.000 1.192 146 A CA 0.882 52.941 52.037 0.037 0.000 0.619 146 A CB -0.494 18.524 19.000 0.030 0.000 0.837 146 A HN 0.110 nan 8.150 nan 0.000 0.446 147 V N -0.348 119.613 119.914 0.078 0.000 2.469 147 V HA -0.110 4.010 4.120 -0.000 0.000 0.251 147 V C 1.121 177.313 176.094 0.162 0.000 1.064 147 V CA 1.950 64.312 62.300 0.103 0.000 1.066 147 V CB -0.644 31.249 31.823 0.116 0.000 0.667 147 V HN 0.750 nan 8.190 nan 0.000 0.461 148 H N -0.850 118.248 119.070 0.048 0.000 3.402 148 H HA 0.230 4.786 4.556 -0.000 0.000 0.377 148 H C -0.070 175.270 175.328 0.021 0.000 1.563 148 H CA 0.113 56.181 56.048 0.033 0.000 1.661 148 H CB 0.920 30.706 29.762 0.040 0.000 2.223 148 H HN 0.220 nan 8.280 nan 0.000 0.569 149 S N 1.572 117.293 115.700 0.033 0.000 2.562 149 S HA 0.196 4.666 4.470 -0.000 0.000 0.256 149 S C 1.156 175.804 174.600 0.080 0.000 1.248 149 S CA 1.294 59.524 58.200 0.050 0.000 0.988 149 S CB 0.561 63.759 63.200 -0.004 0.000 1.035 149 S HN 1.063 nan 8.310 nan 0.000 0.548 150 S N -1.488 114.235 115.700 0.038 0.000 2.929 150 S HA -0.155 4.314 4.470 -0.000 0.000 0.271 150 S C -0.013 174.615 174.600 0.047 0.000 1.295 150 S CA 1.362 59.586 58.200 0.041 0.000 1.277 150 S CB -2.106 61.118 63.200 0.040 0.000 1.557 150 S HN 0.857 nan 8.310 nan 0.000 0.666 151 T N 3.338 117.916 114.554 0.040 0.000 2.801 151 T HA 0.448 4.798 4.350 -0.000 0.000 0.306 151 T C 0.024 174.700 174.700 -0.041 0.000 1.020 151 T CA 0.240 62.306 62.100 -0.057 0.000 0.948 151 T CB 1.208 69.979 68.868 -0.162 0.000 0.962 151 T HN 0.397 nan 8.240 nan 0.000 0.465 152 T N 3.044 117.582 114.554 -0.026 0.000 2.891 152 T HA 0.283 4.633 4.350 -0.000 0.000 0.296 152 T C 1.610 176.332 174.700 0.036 0.000 1.025 152 T CA 1.183 63.300 62.100 0.029 0.000 1.149 152 T CB 0.117 69.030 68.868 0.075 0.000 1.007 152 T HN 0.992 nan 8.240 nan 0.000 0.528 153 G N 2.146 110.989 108.800 0.073 0.000 2.253 153 G HA2 -0.148 3.812 3.960 -0.000 0.000 0.251 153 G HA3 -0.148 3.812 3.960 -0.000 0.000 0.251 153 G C 0.409 175.346 174.900 0.060 0.000 0.998 153 G CA 0.047 45.199 45.100 0.087 0.000 0.621 153 G HN 1.359 nan 8.290 nan 0.000 0.524 154 A N 0.544 123.397 122.820 0.056 0.000 2.584 154 A HA 0.530 4.850 4.320 -0.000 0.000 0.239 154 A C 1.011 178.638 177.584 0.071 0.000 1.043 154 A CA 1.519 53.612 52.037 0.093 0.000 0.756 154 A CB 0.059 19.122 19.000 0.106 0.000 0.963 154 A HN 2.102 nan 8.150 nan 0.000 0.511 155 S N 1.546 117.287 115.700 0.068 0.000 2.704 155 S HA 0.596 5.066 4.470 -0.000 0.000 0.305 155 S C -0.238 174.387 174.600 0.043 0.000 1.107 155 S CA -0.416 57.812 58.200 0.047 0.000 0.993 155 S CB 1.039 64.261 63.200 0.037 0.000 1.110 155 S HN 0.904 nan 8.310 nan 0.000 0.534 156 E N -0.222 119.997 120.200 0.031 0.000 2.344 156 E HA 0.488 4.838 4.350 -0.000 0.000 0.270 156 E C 1.047 177.660 176.600 0.023 0.000 1.021 156 E CA -0.277 56.139 56.400 0.027 0.000 0.887 156 E CB -0.050 29.662 29.700 0.020 0.000 0.997 156 E HN 1.325 nan 8.360 nan 0.000 0.429 157 G N 2.786 111.601 108.800 0.024 0.000 2.234 157 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.260 157 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.260 157 G C 1.001 175.909 174.900 0.014 0.000 0.987 157 G CA 0.133 45.242 45.100 0.017 0.000 0.625 157 G HN 1.811 nan 8.290 nan 0.000 0.532 158 G N -0.493 108.319 108.800 0.020 0.000 2.198 158 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.260 158 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.260 158 G C 0.326 175.225 174.900 -0.002 0.000 1.025 158 G CA 1.020 46.125 45.100 0.008 0.000 0.769 158 G HN 1.064 nan 8.290 nan 0.000 0.507 159 R N -0.357 120.146 120.500 0.005 0.000 2.458 159 R HA 0.369 4.709 4.340 -0.000 0.000 0.303 159 R C 1.234 177.540 176.300 0.009 0.000 1.013 159 R CA 0.815 56.915 56.100 -0.000 0.000 1.026 159 R CB -0.025 30.274 30.300 -0.002 0.000 0.948 159 R HN 0.911 nan 8.270 nan 0.000 0.417 160 c N 0.547 119.155 118.600 0.014 0.000 3.680 160 c HA 0.305 4.875 4.570 -0.000 0.000 0.301 160 c C -0.173 173.943 174.090 0.043 0.000 2.566 160 c CA -0.962 55.394 56.329 0.045 0.000 1.614 160 c CB -0.468 42.089 42.510 0.077 0.000 3.388 160 c HN 0.754 nan 8.230 nan 0.000 0.384 161 N N 2.938 121.630 118.700 -0.014 0.000 2.696 161 N HA 0.252 4.992 4.740 -0.000 0.000 0.308 161 N C -2.846 172.581 175.510 -0.137 0.000 1.915 161 N CA -0.506 52.507 53.050 -0.061 0.000 0.906 161 N CB 1.518 39.958 38.487 -0.079 0.000 1.284 161 N HN 0.528 nan 8.380 nan 0.000 0.488 162 P HA 0.137 nan 4.420 nan 0.000 0.271 162 P C -0.430 176.711 177.300 -0.265 0.000 1.216 162 P CA 0.086 63.092 63.100 -0.156 0.000 0.776 162 P CB 1.395 33.061 31.700 -0.057 0.000 0.881 163 L N 3.515 124.449 121.223 -0.482 0.000 2.354 163 L HA 0.576 4.916 4.340 -0.000 0.000 0.269 163 L C 0.280 176.814 176.870 -0.560 0.000 1.005 163 L CA -1.071 53.390 54.840 -0.632 0.000 0.819 163 L CB 2.036 43.394 42.059 -1.169 0.000 1.311 163 L HN 0.257 nan 8.230 nan 0.000 0.423 164 I N 3.346 123.676 120.570 -0.399 0.000 2.418 164 I HA 0.408 4.578 4.170 -0.000 0.000 0.287 164 I C -0.844 175.058 176.117 -0.359 0.000 1.008 164 I CA -0.427 60.631 61.300 -0.403 0.000 1.104 164 I CB 2.303 40.123 38.000 -0.300 0.000 1.264 164 I HN 0.386 nan 8.210 nan 0.000 0.438 165 L N 6.989 127.987 121.223 -0.375 0.000 2.313 165 L HA 0.531 4.871 4.340 -0.000 0.000 0.283 165 L C -0.956 175.667 176.870 -0.411 0.000 1.013 165 L CA -0.085 54.558 54.840 -0.330 0.000 0.816 165 L CB 1.368 43.295 42.059 -0.220 0.000 1.236 165 L HN 0.631 nan 8.230 nan 0.000 0.419 166 Q N 3.399 122.965 119.800 -0.391 0.000 2.413 166 Q HA 0.475 4.815 4.340 -0.000 0.000 0.276 166 Q C -1.621 174.147 176.000 -0.387 0.000 1.099 166 Q CA -0.715 54.901 55.803 -0.311 0.000 0.814 166 Q CB 2.867 31.506 28.738 -0.166 0.000 1.379 166 Q HN 0.477 nan 8.270 nan 0.000 0.436 167 F N 0.822 120.692 119.950 -0.134 0.000 2.394 167 F HA 0.269 4.796 4.527 -0.000 0.000 0.340 167 F C 1.164 176.946 175.800 -0.030 0.000 1.105 167 F CA -0.476 57.489 58.000 -0.058 0.000 1.124 167 F CB 1.209 40.165 39.000 -0.074 0.000 1.145 167 F HN 0.449 nan 8.300 nan 0.000 0.505 168 T N -1.005 113.656 114.554 0.179 0.000 2.770 168 T HA 0.140 4.490 4.350 -0.000 0.000 0.281 168 T C 0.992 175.760 174.700 0.113 0.000 0.981 168 T CA -0.522 61.643 62.100 0.109 0.000 0.955 168 T CB 0.995 69.918 68.868 0.090 0.000 1.060 168 T HN 0.536 nan 8.240 nan 0.000 0.531 169 Q N 0.387 120.229 119.800 0.071 0.000 2.050 169 Q HA -0.074 4.265 4.340 -0.000 0.000 0.202 169 Q C 2.092 178.147 176.000 0.092 0.000 0.980 169 Q CA 1.766 57.596 55.803 0.046 0.000 0.840 169 Q CB -0.463 28.299 28.738 0.041 0.000 0.898 169 Q HN 0.583 nan 8.270 nan 0.000 0.424 170 K N -0.580 119.919 120.400 0.164 0.000 2.152 170 K HA -0.043 4.277 4.320 -0.000 0.000 0.206 170 K C 1.952 178.787 176.600 0.391 0.000 1.048 170 K CA 1.228 57.676 56.287 0.268 0.000 0.933 170 K CB -0.848 31.837 32.500 0.308 0.000 0.721 170 K HN 0.416 nan 8.250 nan 0.000 0.447 171 G N 1.051 110.120 108.800 0.447 0.000 2.422 171 G HA2 -0.239 3.720 3.960 -0.000 0.000 0.218 171 G HA3 -0.239 3.720 3.960 -0.000 0.000 0.218 171 G C 1.486 176.619 174.900 0.388 0.000 1.140 171 G CA 0.264 45.730 45.100 0.611 0.000 0.775 171 G HN 0.312 nan 8.290 nan 0.000 0.545 172 R N -0.221 120.239 120.500 -0.067 0.000 2.313 172 R HA 0.134 4.474 4.340 -0.000 0.000 0.199 172 R C 2.006 178.149 176.300 -0.262 0.000 0.958 172 R CA 0.474 56.128 56.100 -0.743 0.000 1.047 172 R CB 0.138 29.887 30.300 -0.918 0.000 0.955 172 R HN 0.416 nan 8.270 nan 0.000 0.481 173 Q N -0.850 118.953 119.800 0.004 0.000 2.280 173 Q HA 0.103 4.443 4.340 -0.000 0.000 0.228 173 Q C 0.459 176.502 176.000 0.072 0.000 0.857 173 Q CA 0.098 55.934 55.803 0.056 0.000 0.939 173 Q CB 1.202 29.974 28.738 0.056 0.000 1.114 173 Q HN 0.011 nan 8.270 nan 0.000 0.514 174 T N 0.719 115.289 114.554 0.026 0.000 2.816 174 T HA 0.208 4.558 4.350 -0.000 0.000 0.282 174 T C 0.191 174.792 174.700 -0.165 0.000 0.993 174 T CA -0.383 61.603 62.100 -0.190 0.000 0.994 174 T CB 0.782 69.224 68.868 -0.710 0.000 1.025 174 T HN 0.259 nan 8.240 nan 0.000 0.529 175 S N 1.000 116.538 115.700 -0.270 0.000 2.537 175 S HA 0.325 4.795 4.470 -0.000 0.000 0.275 175 S C -0.691 173.712 174.600 -0.329 0.000 1.272 175 S CA -0.721 57.384 58.200 -0.158 0.000 1.050 175 S CB 0.354 63.483 63.200 -0.118 0.000 0.961 175 S HN 0.820 nan 8.310 nan 0.000 0.496 176 W N 1.245 122.539 121.300 -0.010 0.000 1.903 176 W HA 0.266 4.926 4.660 -0.000 0.000 0.349 176 W C 0.232 176.692 176.519 -0.099 0.000 0.814 176 W CA -0.663 56.670 57.345 -0.019 0.000 2.728 176 W CB 0.469 29.951 29.460 0.037 0.000 1.621 176 W HN 0.857 nan 8.180 nan 0.000 0.644 177 D N -0.951 119.479 120.400 0.050 0.000 2.349 177 D HA 0.143 4.783 4.640 -0.000 0.000 0.224 177 D C 0.974 177.273 176.300 -0.002 0.000 1.029 177 D CA 0.307 54.304 54.000 -0.005 0.000 0.879 177 D CB 0.240 41.021 40.800 -0.032 0.000 0.906 177 D HN 0.086 nan 8.370 nan 0.000 0.528 178 G N 0.246 109.060 108.800 0.023 0.000 2.660 178 G HA2 0.559 4.519 3.960 -0.000 0.000 0.294 178 G HA3 0.559 4.519 3.960 -0.000 0.000 0.294 178 G C -3.043 171.915 174.900 0.096 0.000 1.369 178 G CA -1.450 43.666 45.100 0.025 0.000 0.912 178 G HN -0.122 nan 8.290 nan 0.000 0.479 179 P HA 0.352 nan 4.420 nan 0.000 0.274 179 P C -1.040 176.340 177.300 0.133 0.000 1.237 179 P CA -0.188 63.033 63.100 0.201 0.000 0.793 179 P CB 1.522 33.317 31.700 0.159 0.000 0.977 180 K N 0.378 120.918 120.400 0.232 0.000 2.371 180 K HA 0.480 4.800 4.320 -0.000 0.000 0.251 180 K C -0.230 176.420 176.600 0.084 0.000 0.934 180 K CA -0.646 55.630 56.287 -0.019 0.000 0.798 180 K CB 1.981 34.323 32.500 -0.263 0.000 1.204 180 K HN 0.515 nan 8.250 nan 0.000 0.427 181 S N 0.966 116.598 115.700 -0.112 0.000 2.578 181 S HA 0.601 5.071 4.470 -0.000 0.000 0.301 181 S C -0.821 173.667 174.600 -0.186 0.000 1.091 181 S CA -0.864 57.336 58.200 -0.000 0.000 1.032 181 S CB 1.356 64.618 63.200 0.103 0.000 1.064 181 S HN 0.577 nan 8.310 nan 0.000 0.508 182 W N -0.156 121.012 121.300 -0.219 0.000 3.029 182 W HA 0.611 5.271 4.660 -0.000 0.000 0.339 182 W C -0.138 176.320 176.519 -0.102 0.000 1.198 182 W CA -1.101 56.127 57.345 -0.195 0.000 1.148 182 W CB 2.374 31.538 29.460 -0.492 0.000 1.451 182 W HN 1.074 nan 8.180 nan 0.000 0.564 183 G N 1.691 110.724 108.800 0.387 0.000 2.452 183 G HA2 0.662 4.622 3.960 -0.000 0.000 0.324 183 G HA3 0.662 4.622 3.960 -0.000 0.000 0.324 183 G C -2.195 172.885 174.900 0.299 0.000 1.214 183 G CA -0.721 44.526 45.100 0.247 0.000 0.947 183 G HN 0.370 nan 8.290 nan 0.000 0.478 184 L N 1.885 123.279 121.223 0.286 0.000 2.362 184 L HA 0.757 5.097 4.340 -0.000 0.000 0.275 184 L C -0.495 176.437 176.870 0.103 0.000 0.998 184 L CA -0.988 53.996 54.840 0.241 0.000 0.820 184 L CB 1.527 43.755 42.059 0.282 0.000 1.270 184 L HN 0.374 nan 8.230 nan 0.000 0.415 185 R N 5.328 125.745 120.500 -0.137 0.000 2.628 185 R HA 0.476 4.816 4.340 -0.000 0.000 0.288 185 R C -1.293 174.860 176.300 -0.246 0.000 0.980 185 R CA -0.905 55.015 56.100 -0.299 0.000 0.891 185 R CB 2.302 32.193 30.300 -0.682 0.000 1.188 185 R HN 0.653 nan 8.270 nan 0.000 0.450 186 L N 3.183 124.326 121.223 -0.135 0.000 2.360 186 L HA 0.133 4.473 4.340 -0.000 0.000 0.276 186 L C -0.318 176.588 176.870 0.060 0.000 1.121 186 L CA -0.284 54.532 54.840 -0.039 0.000 0.845 186 L CB 0.159 42.048 42.059 -0.284 0.000 1.143 186 L HN 0.500 nan 8.230 nan 0.000 0.452 187 Y N 6.566 126.938 120.300 0.120 0.000 2.600 187 Y HA 0.276 4.826 4.550 -0.000 0.000 0.351 187 Y C 0.182 176.161 175.900 0.131 0.000 1.042 187 Y CA -0.778 57.496 58.100 0.289 0.000 1.333 187 Y CB -0.167 38.517 38.460 0.374 0.000 1.172 187 Y HN 0.507 nan 8.280 nan 0.000 0.517 188 R N 1.766 122.223 120.500 -0.072 0.000 2.836 188 R HA 0.516 4.856 4.340 -0.000 0.000 0.269 188 R C -0.845 175.368 176.300 -0.145 0.000 1.010 188 R CA -1.066 54.934 56.100 -0.168 0.000 0.930 188 R CB 1.145 31.351 30.300 -0.156 0.000 1.218 188 R HN 0.379 nan 8.270 nan 0.000 0.473 189 S N 0.300 115.932 115.700 -0.113 0.000 3.024 189 S HA 0.448 4.918 4.470 -0.000 0.000 0.316 189 S C 0.160 174.753 174.600 -0.011 0.000 1.197 189 S CA 0.903 59.069 58.200 -0.056 0.000 1.097 189 S CB -1.077 62.099 63.200 -0.041 0.000 1.471 189 S HN 0.952 nan 8.310 nan 0.000 0.543 190 G N 3.212 112.017 108.800 0.008 0.000 2.302 190 G HA2 0.017 3.977 3.960 -0.000 0.000 0.276 190 G HA3 0.017 3.977 3.960 -0.000 0.000 0.276 190 G C -1.121 173.816 174.900 0.060 0.000 1.316 190 G CA -0.825 44.306 45.100 0.052 0.000 0.988 190 G HN 0.575 nan 8.290 nan 0.000 0.479 191 Y N 1.880 122.164 120.300 -0.028 0.000 2.712 191 Y HA 0.416 4.966 4.550 -0.000 0.000 0.333 191 Y C -0.129 175.696 175.900 -0.126 0.000 1.225 191 Y CA 0.485 58.554 58.100 -0.051 0.000 1.499 191 Y CB 0.637 39.073 38.460 -0.039 0.000 1.288 191 Y HN 0.352 nan 8.280 nan 0.000 0.575 192 D N 8.832 128.706 120.400 -0.877 0.000 2.396 192 D HA 0.271 4.911 4.640 -0.000 0.000 0.225 192 D C -2.510 173.131 176.300 -1.099 0.000 1.121 192 D CA -1.588 51.978 54.000 -0.723 0.000 0.853 192 D CB 1.010 41.649 40.800 -0.269 0.000 1.043 192 D HN 0.368 nan 8.370 nan 0.000 0.500 193 P HA 0.128 nan 4.420 nan 0.000 0.269 193 P C -0.191 176.933 177.300 -0.293 0.000 1.217 193 P CA -0.070 62.586 63.100 -0.740 0.000 0.783 193 P CB 0.836 31.636 31.700 -1.500 0.000 0.898 194 I N 0.737 121.380 120.570 0.120 0.000 2.433 194 I HA 0.588 4.758 4.170 -0.000 0.000 0.292 194 I C -0.234 176.151 176.117 0.447 0.000 1.001 194 I CA -0.770 60.682 61.300 0.253 0.000 1.119 194 I CB 1.905 39.973 38.000 0.112 0.000 1.289 194 I HN 0.255 nan 8.210 nan 0.000 0.438 195 A N 7.770 130.794 122.820 0.339 0.000 2.332 195 A HA 0.781 5.101 4.320 -0.000 0.000 0.300 195 A C -0.916 176.793 177.584 0.209 0.000 1.153 195 A CA -0.438 51.705 52.037 0.178 0.000 0.764 195 A CB 0.774 19.741 19.000 -0.056 0.000 1.174 195 A HN 0.664 nan 8.150 nan 0.000 0.467 196 L N 2.933 124.255 121.223 0.165 0.000 2.307 196 L HA 0.828 5.168 4.340 -0.000 0.000 0.282 196 L C -0.400 176.627 176.870 0.263 0.000 1.051 196 L CA -0.549 54.388 54.840 0.161 0.000 0.804 196 L CB 1.147 43.244 42.059 0.063 0.000 1.197 196 L HN 0.810 nan 8.230 nan 0.000 0.431 197 F N 0.418 120.464 119.950 0.161 0.000 2.668 197 F HA 0.784 5.311 4.527 -0.000 0.000 0.309 197 F C -0.674 175.270 175.800 0.239 0.000 1.117 197 F CA -0.856 57.214 58.000 0.116 0.000 0.951 197 F CB 1.578 40.571 39.000 -0.012 0.000 1.323 197 F HN 0.395 nan 8.300 nan 0.000 0.451 198 S N 1.107 117.004 115.700 0.329 0.000 2.599 198 S HA 0.904 5.374 4.470 -0.000 0.000 0.294 198 S C -1.724 173.148 174.600 0.453 0.000 1.094 198 S CA -0.698 57.702 58.200 0.332 0.000 0.931 198 S CB 1.827 65.171 63.200 0.241 0.000 1.093 198 S HN 0.879 nan 8.310 nan 0.000 0.488 199 V N 2.472 122.727 119.914 0.568 0.000 2.487 199 V HA 0.814 4.934 4.120 -0.000 0.000 0.298 199 V C -0.281 176.175 176.094 0.603 0.000 1.028 199 V CA -0.354 62.279 62.300 0.555 0.000 0.860 199 V CB 1.293 33.484 31.823 0.614 0.000 0.991 199 V HN 1.184 nan 8.190 nan 0.000 0.427 200 S N 4.500 120.453 115.700 0.423 0.000 2.564 200 S HA 0.793 5.263 4.470 -0.000 0.000 0.274 200 S C -0.954 173.600 174.600 -0.076 0.000 1.124 200 S CA -1.013 57.350 58.200 0.272 0.000 0.869 200 S CB 2.481 65.779 63.200 0.164 0.000 1.105 200 S HN 0.744 nan 8.310 nan 0.000 0.472 201 R N 0.970 121.222 120.500 -0.414 0.000 2.494 201 R HA 0.403 4.743 4.340 -0.000 0.000 0.305 201 R C -1.213 174.764 176.300 -0.539 0.000 0.959 201 R CA -0.445 55.054 56.100 -1.003 0.000 0.864 201 R CB 1.237 30.483 30.300 -1.757 0.000 1.159 201 R HN 0.734 nan 8.270 nan 0.000 0.446 202 Q N 3.626 123.133 119.800 -0.487 0.000 2.347 202 Q HA 0.276 4.616 4.340 -0.000 0.000 0.262 202 Q C -1.196 174.613 176.000 -0.318 0.000 0.980 202 Q CA -0.554 55.069 55.803 -0.300 0.000 0.867 202 Q CB 2.179 30.801 28.738 -0.193 0.000 1.242 202 Q HN 0.426 nan 8.270 nan 0.000 0.453 203 V N 5.213 124.949 119.914 -0.297 0.000 2.311 203 V HA 0.392 4.512 4.120 -0.000 0.000 0.275 203 V C -0.058 175.899 176.094 -0.228 0.000 1.022 203 V CA -0.280 61.828 62.300 -0.321 0.000 0.830 203 V CB 0.996 32.538 31.823 -0.470 0.000 1.012 203 V HN 0.681 nan 8.190 nan 0.000 0.452 204 M N 2.647 122.186 119.600 -0.102 0.000 2.456 204 M HA 0.460 4.940 4.480 -0.000 0.000 0.324 204 M C 0.239 176.625 176.300 0.142 0.000 1.124 204 M CA -0.310 54.987 55.300 -0.005 0.000 0.959 204 M CB 2.067 34.658 32.600 -0.015 0.000 1.692 204 M HN 0.448 nan 8.290 nan 0.000 0.444 205 T N 2.450 117.109 114.554 0.174 0.000 2.813 205 T HA 0.330 4.680 4.350 -0.000 0.000 0.297 205 T C 0.677 175.422 174.700 0.075 0.000 1.036 205 T CA -0.470 61.742 62.100 0.187 0.000 1.044 205 T CB 0.424 69.365 68.868 0.122 0.000 0.993 205 T HN 0.336 nan 8.240 nan 0.000 0.535 206 I N 2.721 123.307 120.570 0.026 0.000 2.683 206 I HA 0.181 4.351 4.170 -0.000 0.000 0.286 206 I C 0.764 176.885 176.117 0.005 0.000 1.175 206 I CA 0.610 61.914 61.300 0.006 0.000 1.429 206 I CB -0.827 37.161 38.000 -0.020 0.000 1.371 206 I HN 0.597 nan 8.210 nan 0.000 0.569 207 T N 5.609 120.167 114.554 0.006 0.000 2.982 207 T HA 0.475 4.825 4.350 -0.000 0.000 0.321 207 T C -1.835 172.866 174.700 0.002 0.000 1.229 207 T CA -0.744 61.358 62.100 0.004 0.000 1.044 207 T CB 1.814 70.686 68.868 0.006 0.000 1.184 207 T HN 0.411 nan 8.240 nan 0.000 0.477 208 P HA 0.000 nan 4.420 nan 0.000 0.216 208 P CA 0.000 63.100 63.100 -0.000 0.000 0.800 208 P CB 0.000 31.700 31.700 -0.001 0.000 0.726