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 1z3q_1_A DATA FIRST_RESID 1 DATA SEQUENCE ATFEIVNRcS YTVWAAAVPG GGRQLNQGQS WTINVNAGTT GGRIWGRTGc DATA SEQUENCE SFDGSGRGRc QTGDcGGVLS cTAYGNPPNT LAEFALNQFN NLDFFDISLV DATA SEQUENCE DGFNVPMDFS PTSGGcRGIR cAADINGQcP GALKAPGGcN NPcTVFKTDQ DATA SEQUENCE YccNSGAcSP TDYSQFFKRN cPDAYSYPKD DQTTTFTcPG GTNYRVVFcP 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.639 177.584 0.092 0.000 1.274 1 A CA 0.000 52.086 52.037 0.081 0.000 0.836 1 A CB 0.000 19.114 19.000 0.190 0.000 0.831 2 T N 2.326 116.850 114.554 -0.051 0.000 2.780 2 T HA 0.597 4.946 4.350 -0.002 0.000 0.294 2 T C -0.934 173.660 174.700 -0.177 0.000 0.949 2 T CA 0.577 62.642 62.100 -0.060 0.000 1.074 2 T CB -0.288 68.516 68.868 -0.107 0.000 0.910 2 T HN 0.328 nan 8.240 nan 0.000 0.501 3 F N 2.145 122.003 119.950 -0.153 0.000 2.427 3 F HA 0.374 4.901 4.527 0.000 0.000 0.348 3 F C 0.536 176.208 175.800 -0.213 0.000 1.125 3 F CA -1.074 56.818 58.000 -0.179 0.000 0.989 3 F CB 1.522 40.355 39.000 -0.278 0.000 1.165 3 F HN 0.489 nan 8.300 nan 0.000 0.442 4 E N 4.655 124.828 120.200 -0.046 0.000 2.151 4 E HA 0.591 4.939 4.350 -0.002 0.000 0.275 4 E C -1.228 175.339 176.600 -0.055 0.000 0.936 4 E CA -0.476 55.887 56.400 -0.062 0.000 0.777 4 E CB 1.080 30.744 29.700 -0.060 0.000 1.108 4 E HN 0.576 nan 8.360 nan 0.000 0.401 5 I N 4.573 125.119 120.570 -0.040 0.000 2.389 5 I HA 0.319 4.488 4.170 -0.002 0.000 0.288 5 I C -0.938 175.197 176.117 0.030 0.000 0.999 5 I CA -0.950 60.326 61.300 -0.040 0.000 1.129 5 I CB 1.819 39.852 38.000 0.055 0.000 1.288 5 I HN 0.253 nan 8.210 nan 0.000 0.444 6 V N 5.644 125.522 119.914 -0.060 0.000 2.531 6 V HA 0.307 4.426 4.120 -0.002 0.000 0.301 6 V C -0.253 175.880 176.094 0.066 0.000 1.034 6 V CA -0.753 61.552 62.300 0.009 0.000 0.865 6 V CB 1.970 33.778 31.823 -0.024 0.000 0.995 6 V HN 0.763 nan 8.190 nan 0.000 0.424 7 N N 3.941 122.730 118.700 0.148 0.000 2.462 7 N HA 0.333 5.072 4.740 -0.002 0.000 0.242 7 N C 0.552 176.088 175.510 0.043 0.000 1.010 7 N CA -0.572 52.588 53.050 0.185 0.000 0.939 7 N CB 0.764 39.317 38.487 0.111 0.000 1.127 7 N HN 0.565 nan 8.380 nan 0.000 0.509 8 R N 1.689 122.209 120.500 0.032 0.000 2.362 8 R HA 0.196 4.535 4.340 -0.002 0.000 0.227 8 R C 0.209 176.460 176.300 -0.081 0.000 0.905 8 R CA -0.273 55.816 56.100 -0.019 0.000 1.067 8 R CB 0.127 30.427 30.300 -0.000 0.000 1.078 8 R HN 0.509 nan 8.270 nan 0.000 0.516 9 c N 1.354 119.852 118.600 -0.169 0.000 2.676 9 c HA -0.004 4.565 4.570 -0.002 0.000 0.416 9 c C 2.323 176.192 174.090 -0.368 0.000 1.299 9 c CA -0.246 55.826 56.329 -0.429 0.000 2.048 9 c CB 1.193 43.086 42.510 -1.028 0.000 2.713 9 c HN 0.511 nan 8.230 nan 0.000 0.624 10 S N 1.105 116.626 115.700 -0.298 0.000 2.402 10 S HA -0.104 4.365 4.470 -0.002 0.000 0.229 10 S C 0.345 174.901 174.600 -0.073 0.000 1.021 10 S CA 0.758 58.889 58.200 -0.115 0.000 0.974 10 S CB -0.539 62.661 63.200 -0.000 0.000 0.800 10 S HN 0.820 nan 8.310 nan 0.000 0.484 11 Y N 1.370 121.673 120.300 0.005 0.000 2.307 11 Y HA 0.680 5.228 4.550 -0.003 0.000 0.324 11 Y C 0.366 176.229 175.900 -0.062 0.000 1.238 11 Y CA -1.346 56.749 58.100 -0.008 0.000 1.280 11 Y CB -0.394 38.081 38.460 0.025 0.000 1.248 11 Y HN -0.216 nan 8.280 nan 0.000 0.508 12 T N 2.590 117.191 114.554 0.079 0.000 2.930 12 T HA 0.386 4.734 4.350 -0.002 0.000 0.306 12 T C -0.532 174.097 174.700 -0.119 0.000 1.045 12 T CA -0.336 61.636 62.100 -0.213 0.000 1.134 12 T CB 0.432 68.992 68.868 -0.514 0.000 0.961 12 T HN 0.549 nan 8.240 nan 0.000 0.545 13 V N 3.702 123.450 119.914 -0.277 0.000 2.531 13 V HA 0.307 4.426 4.120 -0.002 0.000 0.301 13 V C -0.567 175.389 176.094 -0.229 0.000 1.034 13 V CA -1.094 61.118 62.300 -0.148 0.000 0.865 13 V CB 1.863 33.479 31.823 -0.345 0.000 0.995 13 V HN 0.863 nan 8.190 nan 0.000 0.424 14 W N 3.968 125.211 121.300 -0.095 0.000 2.360 14 W HA 0.579 5.237 4.660 -0.003 0.000 0.344 14 W C 0.582 177.005 176.519 -0.160 0.000 1.025 14 W CA -0.543 56.749 57.345 -0.087 0.000 1.480 14 W CB 1.242 30.718 29.460 0.027 0.000 1.350 14 W HN 0.702 nan 8.180 nan 0.000 0.382 15 A N 3.163 125.994 122.820 0.019 0.000 2.483 15 A HA 0.582 4.901 4.320 -0.002 0.000 0.238 15 A C -0.063 177.493 177.584 -0.047 0.000 1.070 15 A CA 0.136 52.233 52.037 0.099 0.000 0.770 15 A CB 0.442 19.689 19.000 0.411 0.000 1.008 15 A HN 0.657 nan 8.150 nan 0.000 0.497 16 A N 0.468 123.130 122.820 -0.262 0.000 2.475 16 A HA 0.851 5.170 4.320 -0.002 0.000 0.301 16 A C -0.361 176.933 177.584 -0.484 0.000 1.059 16 A CA 0.073 51.739 52.037 -0.619 0.000 0.710 16 A CB 1.516 19.513 19.000 -1.672 0.000 1.288 16 A HN 2.510 nan 8.150 nan 0.000 0.408 17 A N 0.868 123.577 122.820 -0.185 0.000 2.459 17 A HA 0.662 4.980 4.320 -0.002 0.000 0.296 17 A C -1.466 176.188 177.584 0.117 0.000 1.039 17 A CA -0.381 51.651 52.037 -0.009 0.000 0.698 17 A CB 1.495 20.440 19.000 -0.091 0.000 1.261 17 A HN 1.408 nan 8.150 nan 0.000 0.405 18 V N 5.061 125.113 119.914 0.231 0.000 2.325 18 V HA 0.479 4.597 4.120 -0.002 0.000 0.280 18 V C -2.173 173.971 176.094 0.084 0.000 1.016 18 V CA -1.217 61.206 62.300 0.205 0.000 0.818 18 V CB 1.379 33.424 31.823 0.371 0.000 1.019 18 V HN 0.841 nan 8.190 nan 0.000 0.434 19 P HA 0.595 nan 4.420 nan 0.000 0.278 19 P C 0.556 177.868 177.300 0.020 0.000 1.258 19 P CA 0.266 63.394 63.100 0.047 0.000 0.811 19 P CB 2.324 34.043 31.700 0.031 0.000 1.063 20 G N -1.243 107.592 108.800 0.058 0.000 3.514 20 G HA2 0.260 4.219 3.960 -0.002 0.000 0.197 20 G HA3 0.260 4.219 3.960 -0.002 0.000 0.197 20 G C 0.441 175.522 174.900 0.302 0.000 1.098 20 G CA 0.663 45.813 45.100 0.083 0.000 0.884 20 G HN 0.959 nan 8.290 nan 0.000 0.433 21 G N -0.581 108.380 108.800 0.269 0.000 2.846 21 G HA2 0.540 4.499 3.960 -0.002 0.000 0.225 21 G HA3 0.540 4.499 3.960 -0.002 0.000 0.225 21 G C 0.719 175.723 174.900 0.172 0.000 1.285 21 G CA 1.158 46.376 45.100 0.197 0.000 1.055 21 G HN 2.437 nan 8.290 nan 0.000 0.579 22 G N -0.832 107.928 108.800 -0.067 0.000 2.632 22 G HA2 0.795 4.754 3.960 -0.002 0.000 0.292 22 G HA3 0.795 4.754 3.960 -0.002 0.000 0.292 22 G C -1.314 173.153 174.900 -0.722 0.000 1.465 22 G CA 0.512 45.398 45.100 -0.356 0.000 0.824 22 G HN 1.128 nan 8.290 nan 0.000 0.509 23 R N 0.138 120.193 120.500 -0.741 0.000 2.561 23 R HA 0.391 4.729 4.340 -0.002 0.000 0.266 23 R C -0.884 175.189 176.300 -0.379 0.000 1.091 23 R CA -0.705 54.980 56.100 -0.691 0.000 0.927 23 R CB 1.840 31.402 30.300 -1.230 0.000 1.240 23 R HN 0.650 nan 8.270 nan 0.000 0.449 24 Q N 4.429 124.039 119.800 -0.318 0.000 2.289 24 Q HA 0.184 4.523 4.340 -0.002 0.000 0.273 24 Q C -1.110 174.628 176.000 -0.438 0.000 1.029 24 Q CA 0.220 55.691 55.803 -0.552 0.000 0.896 24 Q CB 0.614 29.068 28.738 -0.474 0.000 1.182 24 Q HN 0.490 nan 8.270 nan 0.000 0.385 25 L N 5.121 126.076 121.223 -0.446 0.000 2.353 25 L HA 0.392 4.731 4.340 -0.002 0.000 0.270 25 L C -0.306 176.386 176.870 -0.297 0.000 1.003 25 L CA -0.596 54.090 54.840 -0.257 0.000 0.862 25 L CB 1.223 43.235 42.059 -0.079 0.000 1.221 25 L HN 0.715 nan 8.230 nan 0.000 0.430 26 N N 1.627 120.174 118.700 -0.255 0.000 2.326 26 N HA 0.039 4.778 4.740 -0.002 0.000 0.239 26 N C -0.004 175.427 175.510 -0.132 0.000 1.301 26 N CA -0.425 52.504 53.050 -0.202 0.000 0.909 26 N CB 0.456 38.853 38.487 -0.151 0.000 1.156 26 N HN 0.544 nan 8.380 nan 0.000 0.462 27 Q N 0.268 120.001 119.800 -0.112 0.000 2.308 27 Q HA -0.051 4.288 4.340 -0.002 0.000 0.313 27 Q C 0.822 176.787 176.000 -0.058 0.000 1.075 27 Q CA 0.975 56.726 55.803 -0.087 0.000 0.995 27 Q CB -0.050 28.642 28.738 -0.076 0.000 1.107 27 Q HN 0.859 nan 8.270 nan 0.000 0.380 28 G N 2.694 111.470 108.800 -0.041 0.000 2.225 28 G HA2 -0.280 3.678 3.960 -0.002 0.000 0.254 28 G HA3 -0.280 3.678 3.960 -0.002 0.000 0.254 28 G C -0.064 174.827 174.900 -0.015 0.000 0.988 28 G CA 0.276 45.362 45.100 -0.024 0.000 0.625 28 G HN 0.640 nan 8.290 nan 0.000 0.527 29 Q N 0.764 120.552 119.800 -0.021 0.000 2.299 29 Q HA 0.564 4.903 4.340 -0.002 0.000 0.246 29 Q C 0.353 176.372 176.000 0.031 0.000 0.935 29 Q CA 0.519 56.316 55.803 -0.011 0.000 0.887 29 Q CB 1.467 30.178 28.738 -0.046 0.000 1.223 29 Q HN 0.690 nan 8.270 nan 0.000 0.439 30 S N 0.354 116.087 115.700 0.055 0.000 2.632 30 S HA 0.704 5.172 4.470 -0.002 0.000 0.289 30 S C -1.751 172.970 174.600 0.203 0.000 1.115 30 S CA -0.863 57.401 58.200 0.107 0.000 0.889 30 S CB 1.754 64.993 63.200 0.064 0.000 1.116 30 S HN 0.674 nan 8.310 nan 0.000 0.486 31 W N 1.503 122.796 121.300 -0.010 0.000 2.968 31 W HA 0.604 5.260 4.660 -0.005 0.000 0.337 31 W C -1.733 174.789 176.519 0.004 0.000 1.060 31 W CA -0.469 56.872 57.345 -0.007 0.000 1.240 31 W CB 1.437 30.893 29.460 -0.007 0.000 1.370 31 W HN 0.739 nan 8.180 nan 0.000 0.459 32 T N 7.584 122.142 114.554 0.007 0.000 2.792 32 T HA 0.648 4.997 4.350 -0.002 0.000 0.280 32 T C -0.142 174.404 174.700 -0.256 0.000 0.990 32 T CA -0.426 61.588 62.100 -0.144 0.000 0.960 32 T CB 0.564 69.413 68.868 -0.032 0.000 0.939 32 T HN 0.393 nan 8.240 nan 0.000 0.439 33 I N 0.669 121.038 120.570 -0.335 0.000 2.846 33 I HA 0.717 4.886 4.170 -0.002 0.000 0.307 33 I C -0.687 175.379 176.117 -0.085 0.000 1.053 33 I CA -1.115 60.022 61.300 -0.272 0.000 1.050 33 I CB 2.164 39.862 38.000 -0.504 0.000 1.239 33 I HN 0.298 nan 8.210 nan 0.000 0.439 34 N N 3.772 122.449 118.700 -0.039 0.000 2.511 34 N HA 0.389 5.128 4.740 -0.002 0.000 0.249 34 N C -1.335 174.195 175.510 0.033 0.000 0.971 34 N CA -0.315 52.748 53.050 0.021 0.000 0.938 34 N CB 1.685 40.181 38.487 0.016 0.000 1.131 34 N HN 0.545 nan 8.380 nan 0.000 0.505 35 V N 3.534 123.500 119.914 0.087 0.000 2.439 35 V HA 0.272 4.391 4.120 -0.002 0.000 0.282 35 V C 0.385 176.547 176.094 0.114 0.000 1.039 35 V CA -0.994 61.350 62.300 0.073 0.000 0.913 35 V CB 1.029 32.856 31.823 0.006 0.000 0.983 35 V HN 0.571 nan 8.190 nan 0.000 0.460 36 N N 3.046 121.799 118.700 0.089 0.000 2.454 36 N HA 0.230 4.969 4.740 -0.002 0.000 0.254 36 N C 0.351 175.929 175.510 0.114 0.000 1.228 36 N CA 0.096 53.197 53.050 0.085 0.000 0.900 36 N CB 0.905 39.430 38.487 0.063 0.000 1.089 36 N HN 0.907 nan 8.380 nan 0.000 0.449 37 A N 1.059 123.940 122.820 0.101 0.000 2.561 37 A HA 0.394 4.712 4.320 -0.002 0.000 0.234 37 A C 1.431 179.075 177.584 0.100 0.000 1.055 37 A CA 0.668 52.770 52.037 0.108 0.000 0.756 37 A CB -0.550 18.499 19.000 0.081 0.000 0.986 37 A HN 1.020 nan 8.150 nan 0.000 0.505 38 G N 1.505 110.375 108.800 0.117 0.000 2.176 38 G HA2 -0.212 3.747 3.960 -0.002 0.000 0.253 38 G HA3 -0.212 3.747 3.960 -0.002 0.000 0.253 38 G C 0.472 175.426 174.900 0.090 0.000 0.979 38 G CA 0.508 45.662 45.100 0.090 0.000 0.641 38 G HN 1.255 nan 8.290 nan 0.000 0.530 39 T N 2.242 116.872 114.554 0.128 0.000 2.867 39 T HA 0.477 4.826 4.350 -0.002 0.000 0.297 39 T C 0.895 175.651 174.700 0.093 0.000 0.989 39 T CA 1.105 63.272 62.100 0.112 0.000 1.159 39 T CB 0.917 69.886 68.868 0.167 0.000 0.928 39 T HN 0.942 nan 8.240 nan 0.000 0.538 40 T N -0.234 114.332 114.554 0.021 0.000 2.942 40 T HA 0.640 4.989 4.350 -0.002 0.000 0.289 40 T C 1.104 175.762 174.700 -0.071 0.000 1.044 40 T CA -0.252 61.838 62.100 -0.017 0.000 1.023 40 T CB 1.628 70.483 68.868 -0.023 0.000 1.123 40 T HN 0.918 nan 8.240 nan 0.000 0.512 41 G N 0.170 108.914 108.800 -0.093 0.000 2.203 41 G HA2 -0.045 3.913 3.960 -0.002 0.000 0.263 41 G HA3 -0.045 3.913 3.960 -0.002 0.000 0.263 41 G C 0.524 175.312 174.900 -0.186 0.000 1.012 41 G CA -0.013 45.050 45.100 -0.062 0.000 0.749 41 G HN 1.364 nan 8.290 nan 0.000 0.512 42 G N -0.684 107.771 108.800 -0.576 0.000 2.398 42 G HA2 0.490 4.449 3.960 -0.002 0.000 0.246 42 G HA3 0.490 4.449 3.960 -0.002 0.000 0.246 42 G C 0.078 174.327 174.900 -1.084 0.000 1.289 42 G CA 0.173 44.500 45.100 -1.288 0.000 0.869 42 G HN 0.638 nan 8.290 nan 0.000 0.543 43 R N 1.875 122.069 120.500 -0.509 0.000 2.548 43 R HA 0.475 4.814 4.340 -0.002 0.000 0.280 43 R C -1.325 175.133 176.300 0.263 0.000 1.061 43 R CA -0.723 55.306 56.100 -0.119 0.000 0.915 43 R CB 1.499 31.676 30.300 -0.205 0.000 1.210 43 R HN 0.486 nan 8.270 nan 0.000 0.442 44 I N 4.347 125.087 120.570 0.283 0.000 2.509 44 I HA 0.597 4.765 4.170 -0.002 0.000 0.293 44 I C -0.993 175.397 176.117 0.455 0.000 1.020 44 I CA -0.558 60.908 61.300 0.278 0.000 1.088 44 I CB 1.597 39.619 38.000 0.037 0.000 1.267 44 I HN 0.713 nan 8.210 nan 0.000 0.430 45 W N 4.077 125.476 121.300 0.165 0.000 2.988 45 W HA 0.838 5.495 4.660 -0.006 0.000 0.355 45 W C -1.093 175.601 176.519 0.291 0.000 1.233 45 W CA -1.138 56.337 57.345 0.217 0.000 1.176 45 W CB 0.749 30.257 29.460 0.080 0.000 1.477 45 W HN 0.557 nan 8.180 nan 0.000 0.582 46 G N 1.138 110.056 108.800 0.197 0.000 2.400 46 G HA2 0.748 4.707 3.960 -0.002 0.000 0.333 46 G HA3 0.748 4.707 3.960 -0.002 0.000 0.333 46 G C -1.394 173.500 174.900 -0.010 0.000 1.143 46 G CA -1.331 43.568 45.100 -0.335 0.000 0.914 46 G HN 0.520 nan 8.290 nan 0.000 0.480 47 R N 0.133 120.642 120.500 0.016 0.000 2.562 47 R HA 0.662 5.000 4.340 -0.002 0.000 0.298 47 R C -0.202 176.225 176.300 0.212 0.000 0.961 47 R CA -0.677 55.515 56.100 0.154 0.000 0.881 47 R CB 2.125 32.532 30.300 0.178 0.000 1.159 47 R HN 0.685 nan 8.270 nan 0.000 0.450 48 T N -2.117 112.519 114.554 0.137 0.000 2.924 48 T HA 0.561 4.910 4.350 -0.002 0.000 0.291 48 T C 0.682 175.400 174.700 0.031 0.000 1.045 48 T CA -0.276 61.924 62.100 0.166 0.000 1.015 48 T CB 1.887 70.781 68.868 0.044 0.000 1.103 48 T HN 0.762 nan 8.240 nan 0.000 0.496 49 G N 0.464 109.299 108.800 0.059 0.000 2.314 49 G HA2 -0.187 3.772 3.960 -0.002 0.000 0.292 49 G HA3 -0.187 3.772 3.960 -0.002 0.000 0.292 49 G C 0.185 174.893 174.900 -0.320 0.000 1.059 49 G CA -0.148 44.901 45.100 -0.084 0.000 0.982 49 G HN 1.043 nan 8.290 nan 0.000 0.505 50 c N -0.169 117.997 118.600 -0.723 0.000 2.364 50 c HA 0.891 5.459 4.570 -0.002 0.000 0.356 50 c C 0.893 174.401 174.090 -0.969 0.000 1.201 50 c CA -0.043 55.581 56.329 -1.175 0.000 2.227 50 c CB 1.726 42.996 42.510 -2.065 0.000 2.387 50 c HN 0.821 nan 8.230 nan 0.000 0.546 51 S N 0.894 116.048 115.700 -0.909 0.000 2.571 51 S HA 0.818 5.287 4.470 -0.002 0.000 0.284 51 S C -1.476 172.646 174.600 -0.796 0.000 1.128 51 S CA -0.348 57.501 58.200 -0.585 0.000 0.970 51 S CB 0.340 63.343 63.200 -0.328 0.000 1.039 51 S HN 0.494 nan 8.310 nan 0.000 0.485 52 F N 2.724 122.586 119.950 -0.148 0.000 2.551 52 F HA 0.406 4.931 4.527 -0.002 0.000 0.316 52 F C 0.350 176.125 175.800 -0.042 0.000 1.089 52 F CA -0.920 57.020 58.000 -0.099 0.000 0.915 52 F CB 1.613 40.562 39.000 -0.085 0.000 1.186 52 F HN 0.635 nan 8.300 nan 0.000 0.456 53 D N 0.309 120.802 120.400 0.154 0.000 2.447 53 D HA 0.262 4.901 4.640 -0.002 0.000 0.265 53 D C 1.398 177.752 176.300 0.090 0.000 1.250 53 D CA -0.425 53.628 54.000 0.088 0.000 1.046 53 D CB 0.258 41.087 40.800 0.049 0.000 1.095 53 D HN 0.613 nan 8.370 nan 0.000 0.555 54 G N -1.629 107.202 108.800 0.052 0.000 2.559 54 G HA2 -0.133 3.825 3.960 -0.002 0.000 0.216 54 G HA3 -0.133 3.825 3.960 -0.002 0.000 0.216 54 G C 1.004 175.916 174.900 0.019 0.000 1.126 54 G CA 0.831 45.951 45.100 0.034 0.000 0.778 54 G HN 0.545 nan 8.290 nan 0.000 0.543 55 S N -1.130 114.584 115.700 0.024 0.000 2.572 55 S HA 0.422 4.890 4.470 -0.002 0.000 0.228 55 S C 1.506 176.106 174.600 0.000 0.000 0.963 55 S CA 0.695 58.900 58.200 0.009 0.000 0.939 55 S CB 0.171 63.378 63.200 0.011 0.000 0.804 55 S HN 1.356 nan 8.310 nan 0.000 0.480 56 G N 1.353 110.155 108.800 0.003 0.000 2.160 56 G HA2 -0.240 3.718 3.960 -0.002 0.000 0.244 56 G HA3 -0.240 3.718 3.960 -0.002 0.000 0.244 56 G C -0.084 174.828 174.900 0.019 0.000 1.022 56 G CA -0.170 44.886 45.100 -0.072 0.000 0.741 56 G HN 0.611 nan 8.290 nan 0.000 0.508 57 R N -0.843 119.757 120.500 0.167 0.000 2.740 57 R HA 0.751 5.090 4.340 -0.002 0.000 0.282 57 R C 0.610 177.067 176.300 0.263 0.000 0.969 57 R CA 0.022 56.251 56.100 0.215 0.000 0.918 57 R CB 2.066 32.419 30.300 0.089 0.000 1.175 57 R HN 0.873 nan 8.270 nan 0.000 0.464 58 G N 0.855 109.744 108.800 0.147 0.000 2.564 58 G HA2 0.196 4.155 3.960 -0.002 0.000 0.139 58 G HA3 0.196 4.155 3.960 -0.002 0.000 0.139 58 G C -1.643 173.087 174.900 -0.283 0.000 1.147 58 G CA -0.686 44.311 45.100 -0.171 0.000 1.031 58 G HN 0.483 nan 8.290 nan 0.000 0.482 59 R N -1.413 118.729 120.500 -0.597 0.000 2.604 59 R HA 0.579 4.918 4.340 -0.002 0.000 0.261 59 R C -1.711 174.256 176.300 -0.554 0.000 1.080 59 R CA -0.460 55.391 56.100 -0.416 0.000 0.917 59 R CB 1.443 31.588 30.300 -0.257 0.000 1.252 59 R HN 0.828 nan 8.270 nan 0.000 0.456 60 c N 2.365 120.755 118.600 -0.350 0.000 2.456 60 c HA 0.294 4.863 4.570 -0.002 0.000 0.325 60 c C 1.536 175.525 174.090 -0.167 0.000 1.217 60 c CA -0.578 55.566 56.329 -0.309 0.000 1.687 60 c CB 1.844 44.237 42.510 -0.195 0.000 2.270 60 c HN 1.004 nan 8.230 nan 0.000 0.499 61 Q N 1.102 120.811 119.800 -0.151 0.000 2.124 61 Q HA -0.091 4.248 4.340 -0.002 0.000 0.202 61 Q C 0.769 176.741 176.000 -0.046 0.000 0.977 61 Q CA 1.567 57.315 55.803 -0.091 0.000 0.850 61 Q CB 0.256 28.944 28.738 -0.084 0.000 0.901 61 Q HN 0.940 nan 8.270 nan 0.000 0.429 62 T N -4.900 109.642 114.554 -0.019 0.000 2.893 62 T HA 0.581 4.930 4.350 -0.002 0.000 0.291 62 T C 0.555 175.312 174.700 0.097 0.000 1.028 62 T CA -0.294 61.823 62.100 0.027 0.000 0.995 62 T CB 1.766 70.653 68.868 0.033 0.000 1.051 62 T HN 0.393 nan 8.240 nan 0.000 0.470 63 G N 1.748 110.622 108.800 0.124 0.000 2.155 63 G HA2 -0.255 3.704 3.960 -0.002 0.000 0.257 63 G HA3 -0.255 3.704 3.960 -0.002 0.000 0.257 63 G C -0.144 174.982 174.900 0.376 0.000 0.983 63 G CA 0.314 45.586 45.100 0.287 0.000 0.676 63 G HN 1.225 nan 8.290 nan 0.000 0.528 64 D N 0.178 120.688 120.400 0.184 0.000 2.493 64 D HA 0.323 4.962 4.640 -0.002 0.000 0.240 64 D C 1.274 177.702 176.300 0.214 0.000 1.142 64 D CA 0.759 54.857 54.000 0.162 0.000 0.872 64 D CB 0.130 40.958 40.800 0.046 0.000 1.173 64 D HN 0.733 nan 8.370 nan 0.000 0.467 65 c N 3.196 121.951 118.600 0.259 0.000 2.288 65 c HA 0.796 5.365 4.570 -0.002 0.000 0.328 65 c C 1.267 175.451 174.090 0.156 0.000 1.071 65 c CA -0.290 56.194 56.329 0.258 0.000 1.594 65 c CB -0.456 42.287 42.510 0.388 0.000 1.700 65 c HN 0.834 nan 8.230 nan 0.000 0.436 66 G N 1.796 110.658 108.800 0.104 0.000 2.283 66 G HA2 0.206 4.165 3.960 -0.002 0.000 0.280 66 G HA3 0.206 4.165 3.960 -0.002 0.000 0.280 66 G C 1.182 176.124 174.900 0.070 0.000 1.029 66 G CA 0.753 45.894 45.100 0.067 0.000 0.840 66 G HN 2.758 nan 8.290 nan 0.000 0.505 67 G N -2.982 105.871 108.800 0.087 0.000 2.160 67 G HA2 0.107 4.065 3.960 -0.002 0.000 0.251 67 G HA3 0.107 4.065 3.960 -0.002 0.000 0.251 67 G C 0.711 175.722 174.900 0.185 0.000 1.008 67 G CA 1.223 46.380 45.100 0.097 0.000 0.724 67 G HN 2.348 nan 8.290 nan 0.000 0.514 68 V N -3.276 116.755 119.914 0.195 0.000 2.960 68 V HA 0.843 4.961 4.120 -0.002 0.000 0.315 68 V C 1.369 177.441 176.094 -0.036 0.000 1.087 68 V CA -0.373 61.996 62.300 0.116 0.000 0.982 68 V CB 1.781 33.620 31.823 0.026 0.000 1.039 68 V HN 0.563 nan 8.190 nan 0.000 0.437 69 L N 2.433 123.369 121.223 -0.479 0.000 2.023 69 L HA 0.236 4.575 4.340 -0.002 0.000 0.205 69 L C 1.692 178.342 176.870 -0.366 0.000 1.073 69 L CA 2.217 56.533 54.840 -0.872 0.000 0.745 69 L CB -0.104 41.367 42.059 -0.980 0.000 0.900 69 L HN 0.898 nan 8.230 nan 0.000 0.435 70 S N 0.275 115.836 115.700 -0.233 0.000 2.955 70 S HA 0.201 4.670 4.470 -0.002 0.000 0.294 70 S C 0.106 174.681 174.600 -0.041 0.000 1.198 70 S CA -0.912 57.212 58.200 -0.127 0.000 1.008 70 S CB -1.207 61.935 63.200 -0.096 0.000 1.279 70 S HN 0.422 nan 8.310 nan 0.000 0.508 71 c N 3.615 122.207 118.600 -0.014 0.000 2.611 71 c HA 0.226 4.794 4.570 -0.002 0.000 0.416 71 c C 2.040 176.182 174.090 0.086 0.000 1.366 71 c CA 0.004 56.373 56.329 0.068 0.000 1.761 71 c CB -0.290 42.288 42.510 0.113 0.000 2.619 71 c HN 0.899 nan 8.230 nan 0.000 0.606 72 T N -1.205 113.401 114.554 0.087 0.000 3.132 72 T HA 0.565 4.913 4.350 -0.002 0.000 0.274 72 T C -0.071 174.656 174.700 0.045 0.000 1.011 72 T CA 0.382 62.517 62.100 0.058 0.000 0.899 72 T CB 0.096 68.979 68.868 0.025 0.000 1.089 72 T HN 1.127 nan 8.240 nan 0.000 0.543 73 A N 0.374 123.262 122.820 0.113 0.000 2.599 73 A HA 0.655 4.974 4.320 -0.002 0.000 0.290 73 A C -1.572 176.170 177.584 0.263 0.000 1.101 73 A CA -1.075 50.986 52.037 0.040 0.000 0.674 73 A CB 0.449 19.440 19.000 -0.014 0.000 1.277 73 A HN 0.157 nan 8.150 nan 0.000 0.419 74 Y N 0.371 120.694 120.300 0.039 0.000 2.511 74 Y HA 0.416 4.967 4.550 0.002 0.000 0.347 74 Y C 1.410 177.210 175.900 -0.165 0.000 1.257 74 Y CA 0.254 58.230 58.100 -0.207 0.000 1.469 74 Y CB 0.164 38.444 38.460 -0.301 0.000 1.353 74 Y HN 0.864 nan 8.280 nan 0.000 0.617 75 G N 0.894 109.511 108.800 -0.306 0.000 2.488 75 G HA2 0.257 4.215 3.960 -0.002 0.000 0.318 75 G HA3 0.257 4.215 3.960 -0.002 0.000 0.318 75 G C -0.678 174.143 174.900 -0.132 0.000 1.188 75 G CA -1.059 44.002 45.100 -0.065 0.000 0.944 75 G HN 0.550 nan 8.290 nan 0.000 0.495 76 N N 1.312 120.000 118.700 -0.020 0.000 2.470 76 N HA 0.297 5.035 4.740 -0.002 0.000 0.268 76 N C -2.342 173.127 175.510 -0.068 0.000 1.136 76 N CA -1.109 51.917 53.050 -0.040 0.000 0.961 76 N CB 1.119 39.603 38.487 -0.005 0.000 1.067 76 N HN 0.146 nan 8.380 nan 0.000 0.468 77 P HA 0.094 nan 4.420 nan 0.000 0.268 77 P C -2.470 174.804 177.300 -0.043 0.000 1.208 77 P CA -0.727 62.324 63.100 -0.082 0.000 0.777 77 P CB -0.048 31.599 31.700 -0.089 0.000 0.875 78 P HA 0.235 nan 4.420 nan 0.000 0.285 78 P C -1.252 176.045 177.300 -0.006 0.000 1.259 78 P CA -0.230 62.868 63.100 -0.005 0.000 0.794 78 P CB 0.555 32.289 31.700 0.057 0.000 0.940 79 N N -0.128 118.546 118.700 -0.044 0.000 2.503 79 N HA 0.158 4.897 4.740 -0.002 0.000 0.287 79 N C -0.984 174.496 175.510 -0.050 0.000 1.096 79 N CA -0.605 52.422 53.050 -0.037 0.000 0.936 79 N CB 0.315 38.760 38.487 -0.070 0.000 1.570 79 N HN 0.016 nan 8.380 nan 0.000 0.504 80 T N 2.512 117.041 114.554 -0.042 0.000 2.888 80 T HA 0.263 4.612 4.350 -0.002 0.000 0.301 80 T C 0.172 174.916 174.700 0.072 0.000 1.001 80 T CA -0.029 62.062 62.100 -0.016 0.000 1.147 80 T CB 0.035 68.824 68.868 -0.132 0.000 0.931 80 T HN 0.348 nan 8.240 nan 0.000 0.541 81 L N 2.389 123.641 121.223 0.049 0.000 2.341 81 L HA 0.660 4.998 4.340 -0.002 0.000 0.278 81 L C 0.245 177.157 176.870 0.069 0.000 1.005 81 L CA -1.257 53.604 54.840 0.035 0.000 0.818 81 L CB 1.577 43.576 42.059 -0.101 0.000 1.259 81 L HN 0.646 nan 8.230 nan 0.000 0.418 82 A N 3.398 126.227 122.820 0.015 0.000 2.252 82 A HA 0.578 4.896 4.320 -0.002 0.000 0.309 82 A C -0.367 177.238 177.584 0.034 0.000 1.285 82 A CA -0.397 51.549 52.037 -0.153 0.000 0.900 82 A CB 0.270 18.780 19.000 -0.816 0.000 1.157 82 A HN 0.773 nan 8.150 nan 0.000 0.536 83 E N 1.194 121.566 120.200 0.285 0.000 2.227 83 E HA 0.700 5.049 4.350 -0.002 0.000 0.268 83 E C -1.282 175.611 176.600 0.489 0.000 0.907 83 E CA -0.456 56.044 56.400 0.166 0.000 0.786 83 E CB 2.145 31.855 29.700 0.017 0.000 1.191 83 E HN 0.658 nan 8.360 nan 0.000 0.411 84 F N -0.884 119.194 119.950 0.214 0.000 2.678 84 F HA 0.791 5.317 4.527 -0.003 0.000 0.308 84 F C -1.508 174.406 175.800 0.190 0.000 1.118 84 F CA -1.228 56.938 58.000 0.278 0.000 0.959 84 F CB 1.249 40.425 39.000 0.294 0.000 1.305 84 F HN 0.412 nan 8.300 nan 0.000 0.443 85 A N 3.493 126.554 122.820 0.402 0.000 2.375 85 A HA 0.777 5.096 4.320 -0.002 0.000 0.295 85 A C -1.554 176.267 177.584 0.395 0.000 1.066 85 A CA -0.700 51.509 52.037 0.287 0.000 0.722 85 A CB 0.994 20.096 19.000 0.171 0.000 1.206 85 A HN 0.833 nan 8.150 nan 0.000 0.435 86 L N 1.695 123.125 121.223 0.345 0.000 2.322 86 L HA 0.412 4.750 4.340 -0.002 0.000 0.279 86 L C 0.093 177.111 176.870 0.247 0.000 1.036 86 L CA -0.795 54.245 54.840 0.333 0.000 0.807 86 L CB 1.023 43.280 42.059 0.331 0.000 1.226 86 L HN 0.938 nan 8.230 nan 0.000 0.433 87 N N 0.739 119.588 118.700 0.248 0.000 2.740 87 N HA -0.174 4.565 4.740 -0.002 0.000 0.248 87 N C -0.574 175.037 175.510 0.170 0.000 1.062 87 N CA 0.417 53.581 53.050 0.189 0.000 0.704 87 N CB -0.934 37.633 38.487 0.133 0.000 0.968 87 N HN 0.550 nan 8.380 nan 0.000 0.547 88 Q N -0.447 119.503 119.800 0.249 0.000 2.249 88 Q HA 0.480 4.819 4.340 -0.002 0.000 0.226 88 Q C 1.267 177.416 176.000 0.249 0.000 0.983 88 Q CA -0.440 55.432 55.803 0.116 0.000 0.930 88 Q CB 0.434 29.203 28.738 0.051 0.000 1.193 88 Q HN 0.192 nan 8.270 nan 0.000 0.508 89 F N 0.085 120.105 119.950 0.116 0.000 3.239 89 F HA -0.426 4.100 4.527 -0.001 0.000 0.258 89 F C 1.238 177.110 175.800 0.119 0.000 1.467 89 F CA 1.750 59.818 58.000 0.113 0.000 1.749 89 F CB -1.300 37.794 39.000 0.158 0.000 0.557 89 F HN 0.725 nan 8.300 nan 0.000 0.354 90 N N 2.435 121.353 118.700 0.362 0.000 3.254 90 N HA 0.086 4.825 4.740 -0.002 0.000 0.308 90 N C -0.253 175.365 175.510 0.181 0.000 1.281 90 N CA 0.727 53.902 53.050 0.209 0.000 1.212 90 N CB -0.453 38.130 38.487 0.160 0.000 1.478 90 N HN 0.705 nan 8.380 nan 0.000 0.548 91 N N 0.033 118.842 118.700 0.180 0.000 2.696 91 N HA -0.188 4.551 4.740 -0.002 0.000 0.256 91 N C -1.604 174.009 175.510 0.171 0.000 1.031 91 N CA 0.493 53.635 53.050 0.153 0.000 0.730 91 N CB -1.217 37.330 38.487 0.101 0.000 0.894 91 N HN 0.635 nan 8.380 nan 0.000 0.544 92 L N 0.607 121.986 121.223 0.260 0.000 2.385 92 L HA 0.442 4.781 4.340 -0.002 0.000 0.273 92 L C -0.171 176.897 176.870 0.330 0.000 0.990 92 L CA -1.079 53.898 54.840 0.229 0.000 0.821 92 L CB 1.549 43.725 42.059 0.195 0.000 1.279 92 L HN 0.041 nan 8.230 nan 0.000 0.412 93 D N 2.211 122.753 120.400 0.238 0.000 2.345 93 D HA 0.386 5.024 4.640 -0.002 0.000 0.247 93 D C -0.866 175.615 176.300 0.303 0.000 1.108 93 D CA 0.472 54.686 54.000 0.357 0.000 0.894 93 D CB 1.074 42.077 40.800 0.338 0.000 1.203 93 D HN 0.023 nan 8.370 nan 0.000 0.430 94 F N 2.222 122.412 119.950 0.400 0.000 2.507 94 F HA 0.494 5.020 4.527 -0.002 0.000 0.325 94 F C -0.156 175.947 175.800 0.506 0.000 1.116 94 F CA -1.047 57.195 58.000 0.404 0.000 0.930 94 F CB 0.976 40.157 39.000 0.303 0.000 1.146 94 F HN 0.162 nan 8.300 nan 0.000 0.447 95 F N 0.490 120.638 119.950 0.331 0.000 2.686 95 F HA 0.843 5.369 4.527 -0.003 0.000 0.311 95 F C -1.779 174.218 175.800 0.329 0.000 1.128 95 F CA -1.626 56.547 58.000 0.289 0.000 0.946 95 F CB 1.697 40.683 39.000 -0.022 0.000 1.336 95 F HN 0.476 nan 8.300 nan 0.000 0.457 96 D N -0.111 120.528 120.400 0.400 0.000 2.653 96 D HA 0.529 5.167 4.640 -0.002 0.000 0.258 96 D C -1.746 174.841 176.300 0.478 0.000 1.252 96 D CA -0.639 53.562 54.000 0.336 0.000 0.777 96 D CB 1.701 42.785 40.800 0.475 0.000 1.339 96 D HN 0.694 nan 8.370 nan 0.000 0.422 97 I N 0.755 121.545 120.570 0.366 0.000 2.353 97 I HA 0.473 4.641 4.170 -0.002 0.000 0.293 97 I C -0.257 176.030 176.117 0.282 0.000 0.992 97 I CA -0.615 60.877 61.300 0.319 0.000 1.268 97 I CB 1.704 39.865 38.000 0.268 0.000 1.387 97 I HN 0.383 nan 8.210 nan 0.000 0.478 98 S N 6.247 122.057 115.700 0.184 0.000 2.500 98 S HA 0.586 5.055 4.470 -0.002 0.000 0.301 98 S C -0.008 174.630 174.600 0.064 0.000 1.092 98 S CA -0.646 57.629 58.200 0.126 0.000 1.030 98 S CB 1.096 64.276 63.200 -0.035 0.000 1.031 98 S HN 0.591 nan 8.310 nan 0.000 0.483 99 L N 4.918 126.166 121.223 0.043 0.000 2.910 99 L HA 0.282 4.621 4.340 -0.002 0.000 0.252 99 L C 1.238 177.970 176.870 -0.230 0.000 1.195 99 L CA -0.087 54.702 54.840 -0.086 0.000 1.003 99 L CB 0.347 42.341 42.059 -0.108 0.000 1.328 99 L HN 0.509 nan 8.230 nan 0.000 0.540 100 V N -0.429 119.414 119.914 -0.118 0.000 2.515 100 V HA -0.189 3.930 4.120 -0.002 0.000 0.250 100 V C 0.951 176.963 176.094 -0.136 0.000 1.058 100 V CA 1.578 63.815 62.300 -0.105 0.000 1.064 100 V CB -0.217 31.565 31.823 -0.069 0.000 0.675 100 V HN 0.441 nan 8.190 nan 0.000 0.461 101 D N 0.109 120.416 120.400 -0.154 0.000 2.615 101 D HA 0.442 5.081 4.640 -0.002 0.000 0.236 101 D C 0.864 177.086 176.300 -0.130 0.000 1.233 101 D CA 0.984 54.893 54.000 -0.152 0.000 0.829 101 D CB 0.271 40.955 40.800 -0.193 0.000 1.024 101 D HN 0.427 nan 8.370 nan 0.000 0.490 102 G N 0.858 109.566 108.800 -0.154 0.000 2.760 102 G HA2 -0.193 3.765 3.960 -0.002 0.000 0.246 102 G HA3 -0.193 3.765 3.960 -0.002 0.000 0.246 102 G C -0.942 174.010 174.900 0.086 0.000 1.359 102 G CA -0.847 44.215 45.100 -0.062 0.000 0.861 102 G HN 0.211 nan 8.290 nan 0.000 0.541 103 F N 1.750 121.755 119.950 0.092 0.000 2.540 103 F HA 0.685 5.211 4.527 -0.001 0.000 0.317 103 F C 0.838 176.726 175.800 0.148 0.000 1.104 103 F CA -0.180 57.917 58.000 0.163 0.000 0.913 103 F CB 1.869 41.046 39.000 0.295 0.000 1.170 103 F HN 0.714 nan 8.300 nan 0.000 0.450 104 N N 2.667 121.168 118.700 -0.332 0.000 2.509 104 N HA 0.151 4.890 4.740 -0.002 0.000 0.254 104 N C -1.235 174.094 175.510 -0.302 0.000 1.064 104 N CA 0.348 53.311 53.050 -0.146 0.000 0.865 104 N CB 0.795 39.263 38.487 -0.032 0.000 1.659 104 N HN 0.246 nan 8.380 nan 0.000 0.495 105 V N 2.902 122.480 119.914 -0.559 0.000 2.735 105 V HA 0.545 4.664 4.120 -0.002 0.000 0.310 105 V C -2.494 173.385 176.094 -0.358 0.000 1.061 105 V CA -1.760 60.407 62.300 -0.221 0.000 0.913 105 V CB 2.569 34.398 31.823 0.011 0.000 1.005 105 V HN 0.095 nan 8.190 nan 0.000 0.428 106 P HA 0.250 nan 4.420 nan 0.000 0.271 106 P C -0.852 176.586 177.300 0.230 0.000 1.218 106 P CA -0.187 63.092 63.100 0.299 0.000 0.780 106 P CB 0.965 32.895 31.700 0.382 0.000 0.901 107 M N 1.755 121.485 119.600 0.217 0.000 2.371 107 M HA 0.323 4.801 4.480 -0.002 0.000 0.287 107 M C -1.773 174.610 176.300 0.138 0.000 1.149 107 M CA -0.600 54.795 55.300 0.159 0.000 0.929 107 M CB 2.548 35.242 32.600 0.157 0.000 1.683 107 M HN 0.232 nan 8.290 nan 0.000 0.470 108 D N 3.555 124.008 120.400 0.088 0.000 2.278 108 D HA 0.383 5.022 4.640 -0.002 0.000 0.245 108 D C -2.084 174.320 176.300 0.174 0.000 1.052 108 D CA -0.112 53.953 54.000 0.108 0.000 0.834 108 D CB 1.677 42.517 40.800 0.066 0.000 1.194 108 D HN 0.512 nan 8.370 nan 0.000 0.481 109 F N 2.978 122.946 119.950 0.031 0.000 2.610 109 F HA 0.407 4.933 4.527 -0.001 0.000 0.355 109 F C -1.438 174.444 175.800 0.137 0.000 1.140 109 F CA -0.980 57.067 58.000 0.079 0.000 1.037 109 F CB 0.854 39.940 39.000 0.143 0.000 1.287 109 F HN 0.081 nan 8.300 nan 0.000 0.457 110 S N 6.689 122.513 115.700 0.208 0.000 2.569 110 S HA 0.634 5.103 4.470 -0.002 0.000 0.280 110 S C -2.901 171.652 174.600 -0.077 0.000 1.111 110 S CA -1.285 56.931 58.200 0.027 0.000 0.887 110 S CB 2.943 66.147 63.200 0.007 0.000 1.095 110 S HN 0.395 nan 8.310 nan 0.000 0.476 111 P HA 0.189 nan 4.420 nan 0.000 0.275 111 P C 0.370 177.463 177.300 -0.344 0.000 1.228 111 P CA -0.195 62.576 63.100 -0.548 0.000 0.786 111 P CB 0.570 31.939 31.700 -0.552 0.000 0.927 112 T N -3.086 111.235 114.554 -0.387 0.000 2.990 112 T HA 0.013 4.361 4.350 -0.002 0.000 0.250 112 T C 1.302 175.862 174.700 -0.234 0.000 1.041 112 T CA 0.565 62.515 62.100 -0.251 0.000 1.010 112 T CB -0.635 68.103 68.868 -0.217 0.000 1.003 112 T HN 0.415 nan 8.240 nan 0.000 0.499 113 S N 0.744 116.265 115.700 -0.300 0.000 2.577 113 S HA 0.563 5.032 4.470 -0.002 0.000 0.219 113 S C 1.194 175.682 174.600 -0.186 0.000 0.962 113 S CA -0.090 57.970 58.200 -0.233 0.000 0.921 113 S CB -0.516 62.529 63.200 -0.259 0.000 0.789 113 S HN 1.295 nan 8.310 nan 0.000 0.497 114 G N -0.134 108.558 108.800 -0.181 0.000 2.730 114 G HA2 0.397 4.355 3.960 -0.002 0.000 0.686 114 G HA3 0.397 4.355 3.960 -0.002 0.000 0.686 114 G C 0.494 175.321 174.900 -0.121 0.000 1.343 114 G CA -0.309 44.715 45.100 -0.127 0.000 0.826 114 G HN 1.644 nan 8.290 nan 0.000 0.582 115 G N -2.310 106.441 108.800 -0.081 0.000 2.179 115 G HA2 0.241 4.200 3.960 -0.002 0.000 0.220 115 G HA3 0.241 4.200 3.960 -0.002 0.000 0.220 115 G C 1.241 176.119 174.900 -0.038 0.000 0.990 115 G CA 1.317 46.381 45.100 -0.060 0.000 0.646 115 G HN 3.111 nan 8.290 nan 0.000 0.517 116 c N -1.699 116.882 118.600 -0.032 0.000 3.216 116 c HA 0.830 5.398 4.570 -0.002 0.000 0.346 116 c C -0.076 174.037 174.090 0.039 0.000 1.384 116 c CA -0.724 55.619 56.329 0.024 0.000 1.208 116 c CB 0.883 43.433 42.510 0.066 0.000 1.483 116 c HN 1.250 nan 8.230 nan 0.000 0.453 117 R N 1.353 121.917 120.500 0.105 0.000 2.607 117 R HA 0.867 5.205 4.340 -0.002 0.000 0.261 117 R C 0.211 176.579 176.300 0.112 0.000 1.051 117 R CA 0.221 56.374 56.100 0.089 0.000 1.110 117 R CB 0.817 31.181 30.300 0.108 0.000 1.158 117 R HN 1.324 nan 8.270 nan 0.000 0.543 118 G N 0.346 109.153 108.800 0.012 0.000 2.971 118 G HA2 0.673 4.631 3.960 -0.002 0.000 0.235 118 G HA3 0.673 4.631 3.960 -0.002 0.000 0.235 118 G C -0.787 173.947 174.900 -0.276 0.000 1.351 118 G CA -1.128 43.945 45.100 -0.045 0.000 1.039 118 G HN 0.521 nan 8.290 nan 0.000 0.563 119 I N -0.785 119.646 120.570 -0.232 0.000 2.722 119 I HA 0.576 4.744 4.170 -0.002 0.000 0.295 119 I C -0.555 175.535 176.117 -0.045 0.000 1.161 119 I CA -0.800 60.313 61.300 -0.311 0.000 1.032 119 I CB 2.738 40.459 38.000 -0.464 0.000 1.244 119 I HN 0.444 nan 8.210 nan 0.000 0.421 120 R N 3.451 123.948 120.500 -0.006 0.000 2.604 120 R HA 0.669 5.008 4.340 -0.002 0.000 0.281 120 R C -1.993 174.372 176.300 0.108 0.000 1.020 120 R CA -0.436 55.708 56.100 0.073 0.000 0.899 120 R CB 2.281 32.619 30.300 0.063 0.000 1.205 120 R HN 0.821 nan 8.270 nan 0.000 0.450 121 c N 4.057 122.757 118.600 0.167 0.000 2.534 121 c HA 0.759 5.328 4.570 -0.002 0.000 0.309 121 c C 0.179 174.442 174.090 0.288 0.000 1.072 121 c CA 0.048 56.510 56.329 0.220 0.000 1.441 121 c CB 0.234 42.916 42.510 0.287 0.000 1.906 121 c HN 0.877 nan 8.230 nan 0.000 0.429 122 A N 3.737 126.686 122.820 0.214 0.000 2.635 122 A HA 0.714 5.033 4.320 -0.002 0.000 0.279 122 A C 0.920 178.602 177.584 0.164 0.000 1.122 122 A CA 0.595 52.768 52.037 0.226 0.000 0.965 122 A CB -0.226 18.871 19.000 0.162 0.000 1.221 122 A HN 1.366 nan 8.150 nan 0.000 0.566 123 A N 0.226 123.099 122.820 0.088 0.000 2.466 123 A HA 0.366 4.685 4.320 -0.002 0.000 0.238 123 A C 0.151 177.708 177.584 -0.044 0.000 1.074 123 A CA 0.195 52.230 52.037 -0.002 0.000 0.774 123 A CB 0.014 18.966 19.000 -0.080 0.000 1.015 123 A HN 0.223 nan 8.150 nan 0.000 0.498 124 D N 1.804 122.186 120.400 -0.030 0.000 2.600 124 D HA 0.110 4.749 4.640 -0.002 0.000 0.226 124 D C 1.010 177.235 176.300 -0.125 0.000 1.119 124 D CA -0.231 53.758 54.000 -0.018 0.000 1.051 124 D CB -0.345 40.479 40.800 0.040 0.000 1.106 124 D HN 0.310 nan 8.370 nan 0.000 0.491 125 I N 1.817 122.130 120.570 -0.429 0.000 2.315 125 I HA -0.206 3.962 4.170 -0.002 0.000 0.248 125 I C 1.768 177.828 176.117 -0.096 0.000 1.117 125 I CA 0.587 61.618 61.300 -0.448 0.000 1.404 125 I CB -0.717 36.582 38.000 -1.168 0.000 1.071 125 I HN 0.306 nan 8.210 nan 0.000 0.419 126 N N 1.350 120.038 118.700 -0.020 0.000 2.120 126 N HA -0.121 4.617 4.740 -0.002 0.000 0.188 126 N C 2.008 177.563 175.510 0.075 0.000 1.024 126 N CA 1.645 54.773 53.050 0.130 0.000 0.852 126 N CB -0.734 37.884 38.487 0.219 0.000 1.003 126 N HN 0.397 nan 8.380 nan 0.000 0.424 127 G N 0.528 109.366 108.800 0.064 0.000 2.408 127 G HA2 -0.217 3.742 3.960 -0.002 0.000 0.217 127 G HA3 -0.217 3.742 3.960 -0.002 0.000 0.217 127 G C 1.302 176.224 174.900 0.038 0.000 1.150 127 G CA 0.412 45.541 45.100 0.049 0.000 0.776 127 G HN 0.382 nan 8.290 nan 0.000 0.542 128 Q N -0.935 118.905 119.800 0.066 0.000 2.360 128 Q HA 0.150 4.488 4.340 -0.002 0.000 0.202 128 Q C 0.729 176.713 176.000 -0.026 0.000 0.915 128 Q CA -0.561 55.297 55.803 0.092 0.000 0.943 128 Q CB 0.409 29.278 28.738 0.218 0.000 1.064 128 Q HN 0.344 nan 8.270 nan 0.000 0.511 129 c N 3.482 122.045 118.600 -0.061 0.000 2.523 129 c HA 0.083 4.652 4.570 -0.002 0.000 0.406 129 c C -1.865 171.987 174.090 -0.397 0.000 1.449 129 c CA -1.539 54.608 56.329 -0.303 0.000 1.588 129 c CB -0.137 42.317 42.510 -0.092 0.000 2.514 129 c HN 0.247 nan 8.230 nan 0.000 0.606 130 P HA 0.139 nan 4.420 nan 0.000 0.267 130 P C 0.773 177.971 177.300 -0.170 0.000 1.200 130 P CA 0.672 63.589 63.100 -0.304 0.000 0.772 130 P CB 0.392 31.980 31.700 -0.187 0.000 0.855 131 G N 2.249 110.999 108.800 -0.083 0.000 2.442 131 G HA2 -0.293 3.666 3.960 -0.002 0.000 0.219 131 G HA3 -0.293 3.666 3.960 -0.002 0.000 0.219 131 G C 1.468 176.329 174.900 -0.064 0.000 1.141 131 G CA 0.857 45.922 45.100 -0.057 0.000 0.763 131 G HN 0.581 nan 8.290 nan 0.000 0.554 132 A N 0.162 122.954 122.820 -0.046 0.000 2.015 132 A HA 0.209 4.527 4.320 -0.002 0.000 0.219 132 A C 2.265 179.697 177.584 -0.253 0.000 1.163 132 A CA 0.963 52.956 52.037 -0.075 0.000 0.646 132 A CB -0.193 18.858 19.000 0.085 0.000 0.806 132 A HN 0.376 nan 8.150 nan 0.000 0.448 133 L N -1.339 119.717 121.223 -0.279 0.000 2.554 133 L HA 0.114 4.452 4.340 -0.002 0.000 0.225 133 L C 0.720 177.501 176.870 -0.150 0.000 1.104 133 L CA -0.143 54.525 54.840 -0.287 0.000 0.866 133 L CB -0.155 41.736 42.059 -0.279 0.000 1.047 133 L HN 0.117 nan 8.230 nan 0.000 0.468 134 K N 1.893 122.222 120.400 -0.119 0.000 2.401 134 K HA 0.409 4.728 4.320 -0.002 0.000 0.278 134 K C -0.361 176.206 176.600 -0.054 0.000 1.018 134 K CA 0.241 56.491 56.287 -0.061 0.000 0.981 134 K CB 0.858 33.326 32.500 -0.053 0.000 0.933 134 K HN 0.108 nan 8.250 nan 0.000 0.477 135 A N 5.123 127.930 122.820 -0.022 0.000 2.479 135 A HA 0.649 4.968 4.320 -0.002 0.000 0.296 135 A C -2.668 174.910 177.584 -0.010 0.000 1.121 135 A CA -1.898 50.123 52.037 -0.025 0.000 0.743 135 A CB 1.021 20.006 19.000 -0.025 0.000 1.323 135 A HN 0.622 nan 8.150 nan 0.000 0.415 136 P HA 0.288 nan 4.420 nan 0.000 0.262 136 P C 0.906 178.198 177.300 -0.014 0.000 1.199 136 P CA 2.077 65.165 63.100 -0.021 0.000 0.763 136 P CB 0.461 32.142 31.700 -0.033 0.000 0.790 137 G N 2.107 110.901 108.800 -0.010 0.000 2.162 137 G HA2 -0.039 3.920 3.960 -0.002 0.000 0.260 137 G HA3 -0.039 3.920 3.960 -0.002 0.000 0.260 137 G C 0.420 175.347 174.900 0.045 0.000 0.976 137 G CA -0.098 44.997 45.100 -0.009 0.000 0.655 137 G HN 0.960 nan 8.290 nan 0.000 0.533 138 G N -2.380 106.468 108.800 0.080 0.000 2.494 138 G HA2 0.550 4.509 3.960 -0.002 0.000 0.308 138 G HA3 0.550 4.509 3.960 -0.002 0.000 0.308 138 G C -1.144 173.862 174.900 0.176 0.000 1.263 138 G CA 0.399 45.599 45.100 0.167 0.000 0.840 138 G HN 1.448 nan 8.290 nan 0.000 0.479 139 c N 1.254 120.011 118.600 0.262 0.000 2.571 139 c HA 0.633 5.201 4.570 -0.002 0.000 0.343 139 c C -0.550 173.719 174.090 0.298 0.000 1.082 139 c CA -1.214 55.276 56.329 0.269 0.000 1.339 139 c CB -0.449 42.287 42.510 0.376 0.000 1.893 139 c HN 0.594 nan 8.230 nan 0.000 0.445 140 N N 3.204 121.986 118.700 0.136 0.000 2.525 140 N HA 0.129 4.868 4.740 -0.002 0.000 0.271 140 N C -0.162 175.409 175.510 0.103 0.000 1.194 140 N CA 0.351 53.431 53.050 0.050 0.000 0.964 140 N CB 0.708 39.146 38.487 -0.082 0.000 1.126 140 N HN 0.839 nan 8.380 nan 0.000 0.452 141 N N 1.775 120.439 118.700 -0.059 0.000 2.441 141 N HA 0.043 4.781 4.740 -0.002 0.000 0.251 141 N C -1.343 174.087 175.510 -0.134 0.000 1.242 141 N CA -1.129 51.851 53.050 -0.117 0.000 0.898 141 N CB 0.966 39.331 38.487 -0.204 0.000 1.100 141 N HN 0.340 nan 8.380 nan 0.000 0.443 142 P HA -0.184 nan 4.420 nan 0.000 0.219 142 P C 1.338 178.460 177.300 -0.297 0.000 1.146 142 P CA 0.781 63.605 63.100 -0.459 0.000 0.808 142 P CB -0.155 31.052 31.700 -0.821 0.000 0.779 143 c N -0.000 118.568 118.600 -0.053 0.000 2.398 143 c HA -0.144 4.425 4.570 -0.002 0.000 0.276 143 c C 2.770 176.863 174.090 0.005 0.000 1.222 143 c CA 2.110 58.500 56.329 0.102 0.000 1.746 143 c CB -1.819 40.762 42.510 0.118 0.000 2.039 143 c HN 0.231 nan 8.230 nan 0.000 0.470 144 T N 0.383 114.888 114.554 -0.080 0.000 2.746 144 T HA -0.130 4.218 4.350 -0.002 0.000 0.267 144 T C 1.762 176.360 174.700 -0.170 0.000 1.039 144 T CA 1.994 64.030 62.100 -0.106 0.000 1.142 144 T CB -0.262 68.535 68.868 -0.118 0.000 0.866 144 T HN 0.488 nan 8.240 nan 0.000 0.444 145 V N 0.256 119.966 119.914 -0.340 0.000 2.302 145 V HA 0.007 4.126 4.120 -0.002 0.000 0.243 145 V C 1.970 177.793 176.094 -0.452 0.000 1.036 145 V CA 1.459 63.433 62.300 -0.544 0.000 1.020 145 V CB -0.570 30.642 31.823 -1.018 0.000 0.657 145 V HN 0.377 nan 8.190 nan 0.000 0.453 146 F N -0.100 119.821 119.950 -0.048 0.000 2.619 146 F HA 0.261 4.787 4.527 -0.002 0.000 0.293 146 F C 1.330 177.187 175.800 0.095 0.000 1.119 146 F CA -0.381 57.648 58.000 0.048 0.000 1.445 146 F CB -0.634 38.448 39.000 0.136 0.000 1.119 146 F HN 0.058 nan 8.300 nan 0.000 0.573 147 K N 1.139 121.672 120.400 0.221 0.000 3.077 147 K HA -0.178 4.140 4.320 -0.002 0.000 0.264 147 K C -0.080 176.634 176.600 0.191 0.000 1.008 147 K CA 0.788 57.172 56.287 0.161 0.000 0.740 147 K CB -2.317 30.238 32.500 0.091 0.000 1.273 147 K HN 0.461 nan 8.250 nan 0.000 0.477 148 T N -4.269 110.451 114.554 0.277 0.000 2.932 148 T HA 0.327 4.676 4.350 -0.002 0.000 0.289 148 T C 0.638 175.425 174.700 0.145 0.000 1.039 148 T CA -0.640 61.572 62.100 0.187 0.000 1.024 148 T CB 2.095 71.059 68.868 0.161 0.000 1.090 148 T HN 0.088 nan 8.240 nan 0.000 0.496 149 D N -0.044 120.392 120.400 0.061 0.000 2.224 149 D HA -0.147 4.492 4.640 -0.002 0.000 0.205 149 D C 2.171 178.473 176.300 0.003 0.000 0.965 149 D CA 1.255 55.281 54.000 0.044 0.000 0.852 149 D CB 0.047 40.861 40.800 0.025 0.000 0.947 149 D HN 0.759 nan 8.370 nan 0.000 0.494 150 Q N -0.965 118.767 119.800 -0.112 0.000 2.226 150 Q HA -0.231 4.108 4.340 -0.002 0.000 0.204 150 Q C 0.963 176.840 176.000 -0.205 0.000 0.975 150 Q CA 1.262 56.923 55.803 -0.236 0.000 0.866 150 Q CB -0.265 28.210 28.738 -0.437 0.000 0.915 150 Q HN 0.417 nan 8.270 nan 0.000 0.440 151 Y N -0.781 119.590 120.300 0.119 0.000 2.441 151 Y HA 0.144 4.692 4.550 -0.002 0.000 0.288 151 Y C 2.248 178.236 175.900 0.147 0.000 1.118 151 Y CA -0.245 57.950 58.100 0.157 0.000 1.215 151 Y CB -0.071 38.508 38.460 0.199 0.000 1.118 151 Y HN 0.223 nan 8.280 nan 0.000 0.547 152 c N -2.453 116.301 118.600 0.257 0.000 2.551 152 c HA 0.151 4.719 4.570 -0.002 0.000 0.277 152 c C 1.832 175.999 174.090 0.127 0.000 1.349 152 c CA 0.257 56.689 56.329 0.173 0.000 1.750 152 c CB -0.732 41.861 42.510 0.138 0.000 2.058 152 c HN 0.759 nan 8.230 nan 0.000 0.518 153 c N 1.725 120.395 118.600 0.117 0.000 4.392 153 c HA -0.168 4.400 4.570 -0.002 0.000 0.280 153 c C 1.478 175.609 174.090 0.070 0.000 1.381 153 c CA 0.734 57.123 56.329 0.102 0.000 1.871 153 c CB -2.953 39.642 42.510 0.142 0.000 1.323 153 c HN 0.715 nan 8.230 nan 0.000 0.772 154 N N 0.895 119.629 118.700 0.057 0.000 2.443 154 N HA -0.089 4.650 4.740 -0.002 0.000 0.184 154 N C 1.811 177.341 175.510 0.033 0.000 1.037 154 N CA 1.594 54.667 53.050 0.039 0.000 0.896 154 N CB -0.184 38.324 38.487 0.034 0.000 0.959 154 N HN 0.998 nan 8.380 nan 0.000 0.442 155 S N -0.814 114.907 115.700 0.036 0.000 2.447 155 S HA 0.048 4.517 4.470 -0.002 0.000 0.233 155 S C 1.625 176.244 174.600 0.031 0.000 1.006 155 S CA 1.100 59.317 58.200 0.029 0.000 0.957 155 S CB -0.139 63.077 63.200 0.025 0.000 0.773 155 S HN 0.410 nan 8.310 nan 0.000 0.507 156 G N 0.562 109.387 108.800 0.041 0.000 2.199 156 G HA2 -0.079 3.880 3.960 -0.002 0.000 0.254 156 G HA3 -0.079 3.880 3.960 -0.002 0.000 0.254 156 G C 0.130 175.062 174.900 0.054 0.000 0.982 156 G CA -0.057 45.070 45.100 0.045 0.000 0.632 156 G HN 1.498 nan 8.290 nan 0.000 0.529 157 A N 0.037 122.887 122.820 0.050 0.000 2.277 157 A HA 0.787 5.106 4.320 -0.002 0.000 0.318 157 A C 0.417 178.038 177.584 0.063 0.000 1.339 157 A CA 0.331 52.398 52.037 0.050 0.000 0.875 157 A CB 0.295 19.311 19.000 0.028 0.000 1.158 157 A HN 2.009 nan 8.150 nan 0.000 0.514 158 c N 0.909 119.570 118.600 0.102 0.000 3.311 158 c HA 0.972 5.541 4.570 -0.002 0.000 0.325 158 c C -0.195 173.978 174.090 0.139 0.000 1.352 158 c CA -0.143 56.254 56.329 0.113 0.000 1.308 158 c CB 1.156 43.781 42.510 0.191 0.000 1.619 158 c HN 1.425 nan 8.230 nan 0.000 0.469 159 S N -0.605 115.071 115.700 -0.039 0.000 2.671 159 S HA 0.916 5.385 4.470 -0.002 0.000 0.277 159 S C -3.442 170.772 174.600 -0.643 0.000 1.165 159 S CA -1.082 57.010 58.200 -0.181 0.000 0.822 159 S CB 0.748 63.901 63.200 -0.078 0.000 1.150 159 S HN 0.733 nan 8.310 nan 0.000 0.479 160 P HA 0.242 nan 4.420 nan 0.000 0.266 160 P C -0.133 177.019 177.300 -0.247 0.000 1.193 160 P CA 0.160 62.914 63.100 -0.576 0.000 0.770 160 P CB 0.268 31.840 31.700 -0.213 0.000 0.836 161 T N -2.340 112.159 114.554 -0.091 0.000 2.926 161 T HA 0.315 4.663 4.350 -0.002 0.000 0.289 161 T C 0.701 175.467 174.700 0.110 0.000 1.054 161 T CA -0.662 61.474 62.100 0.059 0.000 1.015 161 T CB 1.105 70.128 68.868 0.259 0.000 1.167 161 T HN 0.117 nan 8.240 nan 0.000 0.526 162 D N -0.210 120.235 120.400 0.076 0.000 2.123 162 D HA -0.079 4.559 4.640 -0.002 0.000 0.196 162 D C 1.522 177.873 176.300 0.085 0.000 0.992 162 D CA 1.645 55.647 54.000 0.004 0.000 0.833 162 D CB -0.270 40.445 40.800 -0.142 0.000 0.954 162 D HN 0.566 nan 8.370 nan 0.000 0.455 163 Y N 1.175 121.609 120.300 0.223 0.000 2.263 163 Y HA -0.131 4.418 4.550 -0.002 0.000 0.292 163 Y C 2.709 178.836 175.900 0.378 0.000 1.130 163 Y CA 0.958 59.205 58.100 0.244 0.000 1.179 163 Y CB -0.648 37.928 38.460 0.192 0.000 0.998 163 Y HN -0.017 nan 8.280 nan 0.000 0.532 164 S N -0.488 115.524 115.700 0.520 0.000 2.402 164 S HA -0.227 4.241 4.470 -0.002 0.000 0.229 164 S C 1.762 176.616 174.600 0.423 0.000 1.021 164 S CA 1.272 59.779 58.200 0.512 0.000 0.974 164 S CB -0.448 62.974 63.200 0.370 0.000 0.800 164 S HN 0.557 nan 8.310 nan 0.000 0.484 165 Q N -0.445 119.524 119.800 0.282 0.000 2.297 165 Q HA 0.036 4.374 4.340 -0.002 0.000 0.204 165 Q C 1.740 177.835 176.000 0.159 0.000 0.962 165 Q CA 1.081 56.995 55.803 0.185 0.000 0.879 165 Q CB -0.301 28.503 28.738 0.110 0.000 0.947 165 Q HN 0.748 nan 8.270 nan 0.000 0.462 166 F N 0.458 120.443 119.950 0.058 0.000 2.095 166 F HA -0.248 4.277 4.527 -0.003 0.000 0.298 166 F C 1.391 177.113 175.800 -0.129 0.000 1.104 166 F CA 1.454 59.400 58.000 -0.090 0.000 1.232 166 F CB -0.312 38.564 39.000 -0.206 0.000 0.987 166 F HN -0.052 nan 8.300 nan 0.000 0.475 167 F N 0.622 120.483 119.950 -0.148 0.000 2.146 167 F HA -0.069 4.457 4.527 -0.001 0.000 0.298 167 F C 2.420 178.131 175.800 -0.148 0.000 1.096 167 F CA 1.649 59.507 58.000 -0.237 0.000 1.275 167 F CB -0.946 38.091 39.000 0.061 0.000 1.008 167 F HN -0.095 nan 8.300 nan 0.000 0.480 168 K N 0.654 121.146 120.400 0.153 0.000 2.097 168 K HA -0.072 4.246 4.320 -0.002 0.000 0.205 168 K C 2.081 178.695 176.600 0.024 0.000 1.050 168 K CA 1.177 57.530 56.287 0.110 0.000 0.938 168 K CB -0.166 32.422 32.500 0.146 0.000 0.718 168 K HN 0.038 nan 8.250 nan 0.000 0.442 169 R N 0.062 120.544 120.500 -0.029 0.000 2.096 169 R HA -0.022 4.317 4.340 -0.002 0.000 0.235 169 R C 1.720 177.969 176.300 -0.085 0.000 1.127 169 R CA 1.463 57.534 56.100 -0.048 0.000 0.968 169 R CB -0.256 30.012 30.300 -0.052 0.000 0.861 169 R HN 0.292 nan 8.270 nan 0.000 0.440 170 N N -0.628 117.963 118.700 -0.181 0.000 2.376 170 N HA -0.018 4.721 4.740 -0.002 0.000 0.177 170 N C -0.008 175.454 175.510 -0.080 0.000 1.024 170 N CA 0.667 53.607 53.050 -0.183 0.000 0.893 170 N CB 0.473 38.735 38.487 -0.375 0.000 0.980 170 N HN 0.093 nan 8.380 nan 0.000 0.439 171 c N 1.925 120.509 118.600 -0.028 0.000 3.164 171 c HA 0.275 4.844 4.570 -0.002 0.000 0.250 171 c C -1.507 172.627 174.090 0.075 0.000 1.151 171 c CA -1.125 55.236 56.329 0.053 0.000 1.449 171 c CB 1.388 43.966 42.510 0.114 0.000 1.825 171 c HN 0.219 nan 8.230 nan 0.000 0.478 172 P HA -0.084 nan 4.420 nan 0.000 0.220 172 P C 0.594 177.944 177.300 0.085 0.000 1.148 172 P CA 1.601 64.739 63.100 0.063 0.000 0.803 172 P CB 0.313 32.042 31.700 0.048 0.000 0.782 173 D N -0.873 119.598 120.400 0.118 0.000 2.342 173 D HA 0.246 4.884 4.640 -0.002 0.000 0.221 173 D C 0.657 177.076 176.300 0.197 0.000 1.101 173 D CA 0.104 54.220 54.000 0.194 0.000 0.837 173 D CB 0.160 41.090 40.800 0.218 0.000 0.938 173 D HN 0.117 nan 8.370 nan 0.000 0.508 174 A N 0.000 122.912 122.820 0.153 0.000 2.337 174 A HA 0.464 4.782 4.320 -0.002 0.000 0.331 174 A C -0.819 176.856 177.584 0.152 0.000 1.137 174 A CA -0.579 51.569 52.037 0.186 0.000 0.807 174 A CB 0.741 19.864 19.000 0.204 0.000 1.250 174 A HN 0.007 nan 8.150 nan 0.000 0.468 175 Y N 1.512 121.864 120.300 0.087 0.000 2.650 175 Y HA 0.086 4.635 4.550 -0.001 0.000 0.331 175 Y C 1.809 177.736 175.900 0.045 0.000 1.165 175 Y CA 1.439 59.558 58.100 0.032 0.000 1.473 175 Y CB 0.882 39.335 38.460 -0.012 0.000 1.224 175 Y HN 0.776 nan 8.280 nan 0.000 0.533 176 S N 2.935 118.768 115.700 0.221 0.000 2.497 176 S HA 0.132 4.601 4.470 -0.002 0.000 0.218 176 S C -0.452 174.353 174.600 0.342 0.000 1.023 176 S CA 0.055 58.413 58.200 0.263 0.000 0.913 176 S CB -0.002 63.410 63.200 0.354 0.000 0.800 176 S HN 0.628 nan 8.310 nan 0.000 0.505 177 Y N -2.202 118.210 120.300 0.186 0.000 2.638 177 Y HA 0.707 5.256 4.550 -0.002 0.000 0.335 177 Y C -3.044 172.984 175.900 0.212 0.000 1.155 177 Y CA -2.457 55.751 58.100 0.180 0.000 1.046 177 Y CB 0.312 38.889 38.460 0.194 0.000 1.303 177 Y HN -0.263 nan 8.280 nan 0.000 0.460 178 P HA -0.075 nan 4.420 nan 0.000 0.218 178 P C -0.023 177.224 177.300 -0.088 0.000 1.148 178 P CA 2.054 65.154 63.100 0.000 0.000 0.822 178 P CB 0.205 31.950 31.700 0.075 0.000 0.784 179 K N -1.015 119.183 120.400 -0.336 0.000 2.593 179 K HA 0.090 4.409 4.320 -0.002 0.000 0.208 179 K C -0.047 176.223 176.600 -0.549 0.000 1.051 179 K CA -0.335 55.805 56.287 -0.246 0.000 1.111 179 K CB 0.067 32.584 32.500 0.028 0.000 0.849 179 K HN 0.016 nan 8.250 nan 0.000 0.479 180 D N 2.875 122.723 120.400 -0.919 0.000 2.434 180 D HA -0.080 4.558 4.640 -0.002 0.000 0.252 180 D C 0.204 176.248 176.300 -0.427 0.000 1.185 180 D CA 0.571 54.150 54.000 -0.702 0.000 0.886 180 D CB 0.773 41.253 40.800 -0.534 0.000 1.148 180 D HN 0.293 nan 8.370 nan 0.000 0.483 181 D N 2.189 122.461 120.400 -0.212 0.000 2.535 181 D HA -0.030 4.609 4.640 -0.002 0.000 0.229 181 D C -0.396 175.816 176.300 -0.146 0.000 1.238 181 D CA -0.278 53.622 54.000 -0.167 0.000 0.824 181 D CB 0.140 40.901 40.800 -0.066 0.000 1.045 181 D HN 0.165 nan 8.370 nan 0.000 0.500 182 Q N 1.349 121.063 119.800 -0.142 0.000 2.398 182 Q HA 0.256 4.594 4.340 -0.002 0.000 0.251 182 Q C 0.177 176.088 176.000 -0.148 0.000 0.999 182 Q CA 0.144 55.884 55.803 -0.104 0.000 0.874 182 Q CB 1.072 29.792 28.738 -0.030 0.000 1.215 182 Q HN 0.382 nan 8.270 nan 0.000 0.470 183 T N -0.535 113.906 114.554 -0.188 0.000 3.708 183 T HA -0.232 4.117 4.350 -0.002 0.000 0.375 183 T C 0.661 175.231 174.700 -0.216 0.000 0.763 183 T CA 1.599 63.556 62.100 -0.237 0.000 1.915 183 T CB -2.183 66.633 68.868 -0.088 0.000 1.783 183 T HN 0.730 nan 8.240 nan 0.000 0.734 184 T N -4.004 110.352 114.554 -0.330 0.000 2.978 184 T HA 0.313 4.661 4.350 -0.002 0.000 0.248 184 T C 0.677 175.301 174.700 -0.127 0.000 1.018 184 T CA 0.449 62.352 62.100 -0.327 0.000 1.026 184 T CB 0.573 68.839 68.868 -1.003 0.000 1.032 184 T HN 0.531 nan 8.240 nan 0.000 0.485 185 T N 2.730 117.146 114.554 -0.229 0.000 2.771 185 T HA 0.668 5.017 4.350 -0.002 0.000 0.281 185 T C -1.353 173.140 174.700 -0.344 0.000 0.982 185 T CA -0.411 61.678 62.100 -0.018 0.000 0.978 185 T CB 0.552 69.491 68.868 0.119 0.000 0.930 185 T HN 0.151 nan 8.240 nan 0.000 0.447 186 F N 1.843 121.610 119.950 -0.305 0.000 2.538 186 F HA 0.658 5.184 4.527 -0.002 0.000 0.325 186 F C 0.973 176.546 175.800 -0.378 0.000 1.066 186 F CA -0.843 56.864 58.000 -0.488 0.000 0.946 186 F CB 1.998 40.412 39.000 -0.977 0.000 1.199 186 F HN 0.493 nan 8.300 nan 0.000 0.473 187 T N -1.489 113.047 114.554 -0.029 0.000 2.907 187 T HA 0.807 5.155 4.350 -0.002 0.000 0.292 187 T C -1.039 173.797 174.700 0.227 0.000 1.043 187 T CA -0.717 61.372 62.100 -0.019 0.000 1.003 187 T CB 1.486 70.119 68.868 -0.392 0.000 1.084 187 T HN 0.673 nan 8.240 nan 0.000 0.483 188 c N 1.821 120.536 118.600 0.193 0.000 3.090 188 c HA 0.721 5.289 4.570 -0.002 0.000 0.305 188 c C -2.586 171.524 174.090 0.033 0.000 1.292 188 c CA -1.394 54.994 56.329 0.099 0.000 1.482 188 c CB 1.903 44.431 42.510 0.030 0.000 1.897 188 c HN 0.750 nan 8.230 nan 0.000 0.469 189 P HA 0.140 nan 4.420 nan 0.000 0.264 189 P C 0.045 177.359 177.300 0.024 0.000 1.183 189 P CA 0.660 63.760 63.100 0.000 0.000 0.763 189 P CB 0.231 31.913 31.700 -0.031 0.000 0.807 190 G N 2.127 110.966 108.800 0.065 0.000 2.265 190 G HA2 0.289 4.247 3.960 -0.002 0.000 0.240 190 G HA3 0.289 4.247 3.960 -0.002 0.000 0.240 190 G C 1.036 175.964 174.900 0.048 0.000 1.270 190 G CA 0.318 45.474 45.100 0.092 0.000 0.901 190 G HN 0.906 nan 8.290 nan 0.000 0.507 191 G N 1.372 110.208 108.800 0.060 0.000 2.157 191 G HA2 -0.240 3.719 3.960 -0.002 0.000 0.239 191 G HA3 -0.240 3.719 3.960 -0.002 0.000 0.239 191 G C 0.632 175.489 174.900 -0.072 0.000 0.982 191 G CA 0.434 45.544 45.100 0.016 0.000 0.650 191 G HN 1.065 nan 8.290 nan 0.000 0.527 192 T N 1.808 116.283 114.554 -0.131 0.000 2.932 192 T HA 0.366 4.715 4.350 -0.002 0.000 0.312 192 T C 0.546 174.912 174.700 -0.556 0.000 1.071 192 T CA 0.248 62.110 62.100 -0.396 0.000 1.128 192 T CB 0.516 69.038 68.868 -0.576 0.000 0.984 192 T HN 0.361 nan 8.240 nan 0.000 0.549 193 N N 1.102 119.397 118.700 -0.675 0.000 2.456 193 N HA 0.482 5.221 4.740 -0.002 0.000 0.296 193 N C -1.197 173.727 175.510 -0.976 0.000 1.102 193 N CA -0.359 52.297 53.050 -0.657 0.000 0.924 193 N CB 1.199 39.452 38.487 -0.390 0.000 1.186 193 N HN 0.514 nan 8.380 nan 0.000 0.492 194 Y N -0.466 119.380 120.300 -0.757 0.000 2.605 194 Y HA 0.502 5.051 4.550 -0.002 0.000 0.343 194 Y C 0.180 175.854 175.900 -0.376 0.000 1.036 194 Y CA -0.996 56.733 58.100 -0.619 0.000 1.065 194 Y CB 2.015 40.015 38.460 -0.766 0.000 1.288 194 Y HN 0.264 nan 8.280 nan 0.000 0.481 195 R N 0.913 121.415 120.500 0.003 0.000 2.575 195 R HA 0.798 5.137 4.340 -0.002 0.000 0.293 195 R C -2.312 174.041 176.300 0.090 0.000 0.983 195 R CA -0.676 55.426 56.100 0.004 0.000 0.887 195 R CB 1.676 31.950 30.300 -0.043 0.000 1.184 195 R HN 0.574 nan 8.270 nan 0.000 0.445 196 V N 5.052 124.950 119.914 -0.027 0.000 2.384 196 V HA 0.401 4.519 4.120 -0.002 0.000 0.287 196 V C -0.518 175.386 176.094 -0.317 0.000 1.020 196 V CA -0.684 61.521 62.300 -0.159 0.000 0.850 196 V CB 1.714 33.342 31.823 -0.325 0.000 0.987 196 V HN 0.494 nan 8.190 nan 0.000 0.436 197 V N 5.543 125.300 119.914 -0.263 0.000 2.448 197 V HA 0.505 4.624 4.120 -0.002 0.000 0.295 197 V C -0.514 175.426 176.094 -0.256 0.000 1.025 197 V CA -0.606 61.547 62.300 -0.244 0.000 0.859 197 V CB 1.513 33.291 31.823 -0.074 0.000 0.988 197 V HN 0.628 nan 8.190 nan 0.000 0.431 198 F N 2.119 122.082 119.950 0.023 0.000 2.396 198 F HA 0.428 4.953 4.527 -0.003 0.000 0.343 198 F C 1.157 176.951 175.800 -0.010 0.000 1.104 198 F CA -0.892 57.115 58.000 0.012 0.000 1.161 198 F CB 0.495 39.492 39.000 -0.004 0.000 1.146 198 F HN 0.610 nan 8.300 nan 0.000 0.522 199 c N 3.282 122.002 118.600 0.199 0.000 4.067 199 c HA -0.132 4.437 4.570 -0.002 0.000 0.305 199 c C -1.552 172.586 174.090 0.079 0.000 1.305 199 c CA -1.387 55.011 56.329 0.115 0.000 2.111 199 c CB -2.906 39.620 42.510 0.027 0.000 1.339 199 c HN 0.571 nan 8.230 nan 0.000 0.668 200 P HA 0.000 nan 4.420 nan 0.000 0.216 200 P CA 0.000 63.133 63.100 0.055 0.000 0.800 200 P CB 0.000 31.735 31.700 0.058 0.000 0.726