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 2w8g_1_E DATA FIRST_RESID 1 DATA SEQUENCE QANLMRLKSD LFNRSPMYPG PTKDDPLTVT LGFTLQDIVK VDSSTNEVDL DATA SEQUENCE VYYEQQRWKL NSLMWDPNEY GNITDFRTSA ADIWTPDITA YSSTRPVQVL DATA SEQUENCE SPQIAVVTHD GSVMFIPAQR LSFMcDPTGV DSEEGVTcAV KFGSWVYSGF DATA SEQUENCE EIDLKTDTDQ VDLSSYYASS KYEILSATQT RQVQHYSCCP EPYIDVNLVV DATA SEQUENCE KFRER 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 175.979 176.000 -0.036 0.000 1.003 1 Q CA 0.000 55.787 55.803 -0.027 0.000 1.022 1 Q CB 0.000 28.727 28.738 -0.018 0.000 1.108 2 A N 2.136 124.941 122.820 -0.025 0.000 1.859 2 A HA -0.240 4.075 4.320 -0.008 0.000 0.217 2 A C 1.906 179.474 177.584 -0.028 0.000 1.198 2 A CA 2.265 54.287 52.037 -0.025 0.000 0.629 2 A CB -1.329 17.660 19.000 -0.018 0.000 0.830 2 A HN 0.572 nan 8.150 nan 0.000 0.446 3 N N -0.708 117.982 118.700 -0.017 0.000 2.166 3 N HA -0.133 4.602 4.740 -0.008 0.000 0.186 3 N C 1.605 177.086 175.510 -0.048 0.000 1.019 3 N CA 1.188 54.242 53.050 0.006 0.000 0.856 3 N CB -0.196 38.308 38.487 0.030 0.000 0.993 3 N HN 0.405 nan 8.380 nan 0.000 0.426 4 L N 0.804 121.963 121.223 -0.107 0.000 2.109 4 L HA 0.036 4.371 4.340 -0.008 0.000 0.207 4 L C 1.949 178.650 176.870 -0.282 0.000 1.086 4 L CA 1.402 56.098 54.840 -0.239 0.000 0.760 4 L CB -0.380 41.566 42.059 -0.188 0.000 0.910 4 L HN 0.200 nan 8.230 nan 0.000 0.437 5 M N -1.061 118.441 119.600 -0.163 0.000 2.159 5 M HA -0.228 4.247 4.480 -0.008 0.000 0.263 5 M C 2.455 178.672 176.300 -0.138 0.000 1.063 5 M CA 1.685 56.904 55.300 -0.136 0.000 1.110 5 M CB -0.280 32.276 32.600 -0.073 0.000 1.374 5 M HN 0.204 nan 8.290 nan 0.000 0.411 6 R N 0.346 120.791 120.500 -0.093 0.000 2.096 6 R HA -0.177 4.159 4.340 -0.008 0.000 0.235 6 R C 2.065 178.322 176.300 -0.071 0.000 1.127 6 R CA 1.290 57.373 56.100 -0.030 0.000 0.968 6 R CB -0.255 30.073 30.300 0.047 0.000 0.861 6 R HN 0.253 nan 8.270 nan 0.000 0.440 7 L N 1.208 122.249 121.223 -0.304 0.000 2.027 7 L HA -0.126 4.209 4.340 -0.008 0.000 0.206 7 L C 1.723 178.125 176.870 -0.781 0.000 1.074 7 L CA 1.873 56.187 54.840 -0.876 0.000 0.745 7 L CB -0.266 40.963 42.059 -1.385 0.000 0.898 7 L HN 0.029 nan 8.230 nan 0.000 0.433 8 K N -1.082 118.906 120.400 -0.687 0.000 2.097 8 K HA -0.149 4.167 4.320 -0.008 0.000 0.206 8 K C 2.343 178.745 176.600 -0.329 0.000 1.049 8 K CA 1.424 57.359 56.287 -0.588 0.000 0.933 8 K CB -0.337 31.981 32.500 -0.304 0.000 0.717 8 K HN 0.404 nan 8.250 nan 0.000 0.442 9 S N 1.290 116.870 115.700 -0.200 0.000 2.356 9 S HA -0.170 4.295 4.470 -0.008 0.000 0.223 9 S C 1.482 176.025 174.600 -0.095 0.000 1.032 9 S CA 1.618 59.771 58.200 -0.079 0.000 1.005 9 S CB -0.208 62.962 63.200 -0.049 0.000 0.867 9 S HN 0.178 nan 8.310 nan 0.000 0.449 10 D N 1.033 121.346 120.400 -0.145 0.000 2.144 10 D HA 0.004 4.639 4.640 -0.008 0.000 0.200 10 D C 1.898 178.102 176.300 -0.161 0.000 0.978 10 D CA 0.859 54.802 54.000 -0.095 0.000 0.833 10 D CB -0.277 40.513 40.800 -0.017 0.000 0.961 10 D HN 0.392 nan 8.370 nan 0.000 0.470 11 L N -0.908 120.087 121.223 -0.380 0.000 2.131 11 L HA -0.051 4.284 4.340 -0.008 0.000 0.206 11 L C 1.622 178.327 176.870 -0.275 0.000 1.087 11 L CA 0.663 55.229 54.840 -0.458 0.000 0.767 11 L CB -0.041 41.489 42.059 -0.881 0.000 0.917 11 L HN -0.012 nan 8.230 nan 0.000 0.441 12 F N -1.237 118.716 119.950 0.004 0.000 2.602 12 F HA 0.110 4.631 4.527 -0.009 0.000 0.284 12 F C 1.887 177.704 175.800 0.029 0.000 1.111 12 F CA 0.120 58.139 58.000 0.032 0.000 1.405 12 F CB -0.473 38.544 39.000 0.028 0.000 1.121 12 F HN 0.019 nan 8.300 nan 0.000 0.603 13 N N -0.258 118.542 118.700 0.167 0.000 2.325 13 N HA 0.074 4.809 4.740 -0.008 0.000 0.182 13 N C 1.369 176.924 175.510 0.074 0.000 1.088 13 N CA -0.049 53.066 53.050 0.107 0.000 0.879 13 N CB 0.236 38.768 38.487 0.075 0.000 0.983 13 N HN 0.095 nan 8.380 nan 0.000 0.471 14 R N 0.611 121.149 120.500 0.064 0.000 2.317 14 R HA 0.139 4.475 4.340 -0.008 0.000 0.208 14 R C -0.104 176.232 176.300 0.060 0.000 0.914 14 R CA 0.165 56.295 56.100 0.050 0.000 1.060 14 R CB 0.334 30.655 30.300 0.035 0.000 1.015 14 R HN 0.110 nan 8.270 nan 0.000 0.498 15 S N -0.614 115.134 115.700 0.081 0.000 2.597 15 S HA 0.411 4.877 4.470 -0.008 0.000 0.274 15 S C -3.022 171.644 174.600 0.110 0.000 1.132 15 S CA -1.431 56.820 58.200 0.086 0.000 0.835 15 S CB 1.682 64.933 63.200 0.086 0.000 1.092 15 S HN -0.194 nan 8.310 nan 0.000 0.457 16 P HA 0.341 nan 4.420 nan 0.000 0.275 16 P C -0.199 177.188 177.300 0.145 0.000 1.266 16 P CA -0.770 62.393 63.100 0.106 0.000 0.793 16 P CB 0.281 32.028 31.700 0.078 0.000 1.074 17 M N 0.693 120.385 119.600 0.153 0.000 2.240 17 M HA 0.126 4.601 4.480 -0.008 0.000 0.333 17 M C -0.290 176.136 176.300 0.210 0.000 1.110 17 M CA -0.474 54.951 55.300 0.209 0.000 1.173 17 M CB 0.146 32.860 32.600 0.191 0.000 1.458 17 M HN 0.301 nan 8.290 nan 0.000 0.458 18 Y N 6.326 126.697 120.300 0.117 0.000 2.721 18 Y HA 0.127 4.672 4.550 -0.008 0.000 0.329 18 Y C -1.800 174.066 175.900 -0.057 0.000 1.211 18 Y CA -1.346 56.752 58.100 -0.005 0.000 1.512 18 Y CB 0.224 38.649 38.460 -0.059 0.000 1.249 18 Y HN 0.474 nan 8.280 nan 0.000 0.549 19 P HA 0.184 nan 4.420 nan 0.000 0.253 19 P C 0.211 177.139 177.300 -0.620 0.000 1.260 19 P CA 1.094 63.951 63.100 -0.404 0.000 0.800 19 P CB -0.117 31.433 31.700 -0.249 0.000 1.162 20 G N 1.403 109.232 108.800 -1.619 0.000 2.746 20 G HA2 -0.107 3.848 3.960 -0.008 0.000 0.685 20 G HA3 -0.107 3.848 3.960 -0.008 0.000 0.685 20 G C -3.135 171.244 174.900 -0.869 0.000 1.350 20 G CA -0.783 43.533 45.100 -1.306 0.000 0.837 20 G HN 0.099 nan 8.290 nan 0.000 0.564 21 P HA 0.488 nan 4.420 nan 0.000 0.277 21 P C 0.297 177.590 177.300 -0.013 0.000 1.240 21 P CA 0.293 63.272 63.100 -0.202 0.000 0.798 21 P CB 1.367 32.938 31.700 -0.215 0.000 0.979 22 T N -2.543 112.017 114.554 0.010 0.000 2.910 22 T HA 0.350 4.695 4.350 -0.008 0.000 0.287 22 T C 1.172 175.907 174.700 0.059 0.000 1.050 22 T CA -0.836 61.298 62.100 0.058 0.000 1.011 22 T CB 1.707 70.589 68.868 0.024 0.000 1.195 22 T HN 0.283 nan 8.240 nan 0.000 0.540 23 K N 0.095 120.531 120.400 0.061 0.000 2.044 23 K HA -0.199 4.116 4.320 -0.008 0.000 0.210 23 K C 1.379 177.965 176.600 -0.023 0.000 1.049 23 K CA 2.194 58.495 56.287 0.023 0.000 0.927 23 K CB -0.351 32.132 32.500 -0.027 0.000 0.713 23 K HN 0.581 nan 8.250 nan 0.000 0.443 24 D N 0.644 121.030 120.400 -0.023 0.000 2.178 24 D HA -0.092 4.543 4.640 -0.008 0.000 0.202 24 D C -0.094 176.201 176.300 -0.009 0.000 0.974 24 D CA 1.086 55.071 54.000 -0.026 0.000 0.841 24 D CB 0.051 40.838 40.800 -0.021 0.000 0.953 24 D HN 0.249 nan 8.370 nan 0.000 0.478 25 D N 1.069 121.472 120.400 0.005 0.000 2.502 25 D HA 0.174 4.809 4.640 -0.008 0.000 0.301 25 D C -2.357 173.955 176.300 0.019 0.000 1.202 25 D CA -1.211 52.797 54.000 0.013 0.000 0.878 25 D CB 1.681 42.495 40.800 0.022 0.000 1.062 25 D HN 0.143 nan 8.370 nan 0.000 0.499 26 P HA 0.238 nan 4.420 nan 0.000 0.274 26 P C -0.401 176.907 177.300 0.014 0.000 1.256 26 P CA -0.703 62.414 63.100 0.030 0.000 0.795 26 P CB 1.489 33.224 31.700 0.058 0.000 1.038 27 L N 0.253 121.477 121.223 0.002 0.000 2.408 27 L HA 0.492 4.827 4.340 -0.008 0.000 0.268 27 L C -0.753 176.139 176.870 0.036 0.000 0.986 27 L CA -0.074 54.765 54.840 -0.002 0.000 0.820 27 L CB 2.139 44.154 42.059 -0.074 0.000 1.303 27 L HN 0.234 nan 8.230 nan 0.000 0.411 28 T N 3.964 118.560 114.554 0.070 0.000 2.758 28 T HA 0.608 4.954 4.350 -0.008 0.000 0.285 28 T C -0.679 174.107 174.700 0.142 0.000 0.981 28 T CA -0.308 61.845 62.100 0.088 0.000 0.965 28 T CB 1.104 70.016 68.868 0.073 0.000 0.927 28 T HN 0.343 nan 8.240 nan 0.000 0.448 29 V N 3.996 123.993 119.914 0.138 0.000 2.435 29 V HA 0.482 4.597 4.120 -0.008 0.000 0.290 29 V C 0.473 176.652 176.094 0.142 0.000 1.030 29 V CA -0.701 61.718 62.300 0.198 0.000 0.881 29 V CB 1.878 33.788 31.823 0.146 0.000 0.983 29 V HN 0.883 nan 8.190 nan 0.000 0.445 30 T N 5.860 120.503 114.554 0.149 0.000 2.859 30 T HA 0.714 5.059 4.350 -0.008 0.000 0.281 30 T C -0.814 173.899 174.700 0.021 0.000 1.005 30 T CA -0.329 61.811 62.100 0.067 0.000 1.025 30 T CB 1.337 70.232 68.868 0.046 0.000 0.977 30 T HN 0.237 nan 8.240 nan 0.000 0.458 31 L N 2.014 123.206 121.223 -0.051 0.000 2.381 31 L HA 0.849 5.185 4.340 -0.008 0.000 0.268 31 L C 0.195 176.914 176.870 -0.251 0.000 0.997 31 L CA -0.111 54.614 54.840 -0.191 0.000 0.818 31 L CB 2.039 43.973 42.059 -0.208 0.000 1.310 31 L HN 0.881 nan 8.230 nan 0.000 0.416 32 G N 1.531 110.068 108.800 -0.439 0.000 2.718 32 G HA2 0.650 4.605 3.960 -0.008 0.000 0.295 32 G HA3 0.650 4.605 3.960 -0.008 0.000 0.295 32 G C -2.048 172.501 174.900 -0.585 0.000 1.421 32 G CA -0.332 44.559 45.100 -0.347 0.000 0.902 32 G HN 0.154 nan 8.290 nan 0.000 0.501 33 F N 0.280 120.085 119.950 -0.242 0.000 2.520 33 F HA 0.591 5.114 4.527 -0.007 0.000 0.322 33 F C 0.389 176.013 175.800 -0.293 0.000 1.103 33 F CA -0.610 57.207 58.000 -0.306 0.000 0.926 33 F CB 3.126 41.887 39.000 -0.399 0.000 1.154 33 F HN 0.258 nan 8.300 nan 0.000 0.453 34 T N 4.592 119.001 114.554 -0.242 0.000 2.788 34 T HA 0.380 4.725 4.350 -0.008 0.000 0.296 34 T C -0.977 173.645 174.700 -0.129 0.000 1.009 34 T CA -0.365 61.527 62.100 -0.347 0.000 0.949 34 T CB 0.699 68.993 68.868 -0.956 0.000 0.946 34 T HN 0.341 nan 8.240 nan 0.000 0.453 35 L N 4.430 125.669 121.223 0.026 0.000 2.255 35 L HA 0.376 4.711 4.340 -0.008 0.000 0.289 35 L C 1.087 178.110 176.870 0.254 0.000 1.046 35 L CA 0.307 55.246 54.840 0.165 0.000 0.816 35 L CB 0.757 42.895 42.059 0.132 0.000 1.197 35 L HN 0.619 nan 8.230 nan 0.000 0.427 36 Q N 1.934 121.843 119.800 0.181 0.000 2.204 36 Q HA 0.160 4.495 4.340 -0.008 0.000 0.198 36 Q C -0.385 175.508 176.000 -0.177 0.000 0.946 36 Q CA 0.630 56.469 55.803 0.060 0.000 0.859 36 Q CB 0.596 29.361 28.738 0.045 0.000 0.946 36 Q HN 0.684 nan 8.270 nan 0.000 0.474 37 D N -1.029 119.348 120.400 -0.038 0.000 2.836 37 D HA 0.257 4.892 4.640 -0.008 0.000 0.215 37 D C -1.597 174.780 176.300 0.128 0.000 1.255 37 D CA -0.407 53.525 54.000 -0.113 0.000 0.822 37 D CB 1.479 42.225 40.800 -0.090 0.000 1.656 37 D HN -0.059 nan 8.370 nan 0.000 0.511 38 I N 4.067 124.766 120.570 0.216 0.000 2.281 38 I HA 0.121 4.286 4.170 -0.008 0.000 0.293 38 I C 1.457 177.695 176.117 0.202 0.000 1.085 38 I CA -0.482 60.888 61.300 0.116 0.000 1.257 38 I CB 1.249 39.191 38.000 -0.096 0.000 1.430 38 I HN 0.294 nan 8.210 nan 0.000 0.489 39 V N 5.163 125.155 119.914 0.130 0.000 2.379 39 V HA -0.071 4.044 4.120 -0.008 0.000 0.245 39 V C 0.888 177.101 176.094 0.197 0.000 1.044 39 V CA 1.458 63.839 62.300 0.135 0.000 1.036 39 V CB -0.454 31.410 31.823 0.068 0.000 0.664 39 V HN 0.710 nan 8.190 nan 0.000 0.453 40 K N -0.966 119.529 120.400 0.157 0.000 2.562 40 K HA 0.564 4.879 4.320 -0.008 0.000 0.267 40 K C -2.215 174.408 176.600 0.038 0.000 0.938 40 K CA -0.430 55.950 56.287 0.154 0.000 0.840 40 K CB 2.832 35.383 32.500 0.084 0.000 1.390 40 K HN -0.099 nan 8.250 nan 0.000 0.428 41 V N 2.501 122.452 119.914 0.061 0.000 2.638 41 V HA 0.309 4.424 4.120 -0.008 0.000 0.306 41 V C -1.353 174.751 176.094 0.018 0.000 1.052 41 V CA -0.653 61.626 62.300 -0.035 0.000 0.885 41 V CB 1.871 33.627 31.823 -0.112 0.000 0.999 41 V HN 0.764 nan 8.190 nan 0.000 0.424 42 D N 2.674 123.061 120.400 -0.020 0.000 2.461 42 D HA 0.246 4.881 4.640 -0.008 0.000 0.240 42 D C 1.019 177.307 176.300 -0.019 0.000 1.094 42 D CA -0.003 53.992 54.000 -0.008 0.000 0.868 42 D CB 1.977 42.768 40.800 -0.016 0.000 1.062 42 D HN 0.539 nan 8.370 nan 0.000 0.530 43 S N 1.470 117.170 115.700 -0.001 0.000 2.522 43 S HA -0.119 4.346 4.470 -0.008 0.000 0.227 43 S C 1.688 176.281 174.600 -0.012 0.000 0.986 43 S CA 0.844 59.039 58.200 -0.008 0.000 0.929 43 S CB -0.070 63.133 63.200 0.006 0.000 0.769 43 S HN 0.328 nan 8.310 nan 0.000 0.529 44 S N 1.481 117.176 115.700 -0.008 0.000 2.501 44 S HA -0.001 4.464 4.470 -0.008 0.000 0.220 44 S C 1.645 176.236 174.600 -0.015 0.000 0.997 44 S CA 0.768 58.962 58.200 -0.009 0.000 0.919 44 S CB -0.619 62.579 63.200 -0.003 0.000 0.778 44 S HN 0.730 nan 8.310 nan 0.000 0.523 45 T N -1.878 112.663 114.554 -0.022 0.000 3.040 45 T HA 0.281 4.626 4.350 -0.008 0.000 0.266 45 T C 0.054 174.727 174.700 -0.045 0.000 1.005 45 T CA -0.270 61.813 62.100 -0.029 0.000 0.906 45 T CB -0.518 68.334 68.868 -0.027 0.000 1.082 45 T HN 0.223 nan 8.240 nan 0.000 0.531 46 N N 2.445 121.113 118.700 -0.053 0.000 2.686 46 N HA -0.139 4.596 4.740 -0.008 0.000 0.261 46 N C -0.928 174.508 175.510 -0.123 0.000 1.001 46 N CA 0.917 53.919 53.050 -0.079 0.000 0.764 46 N CB -1.205 37.243 38.487 -0.065 0.000 0.898 46 N HN 0.762 nan 8.380 nan 0.000 0.544 47 E N -0.590 119.529 120.200 -0.134 0.000 2.234 47 E HA 0.598 4.943 4.350 -0.008 0.000 0.266 47 E C -0.592 175.872 176.600 -0.226 0.000 0.877 47 E CA -0.849 55.439 56.400 -0.187 0.000 0.758 47 E CB 2.206 31.845 29.700 -0.102 0.000 1.170 47 E HN -0.035 nan 8.360 nan 0.000 0.415 48 V N 2.461 122.131 119.914 -0.406 0.000 2.604 48 V HA 0.289 4.405 4.120 -0.008 0.000 0.305 48 V C -0.880 175.132 176.094 -0.137 0.000 1.043 48 V CA -0.926 61.180 62.300 -0.324 0.000 0.888 48 V CB 2.071 33.637 31.823 -0.428 0.000 0.995 48 V HN 0.631 nan 8.190 nan 0.000 0.429 49 D N 4.058 124.453 120.400 -0.009 0.000 2.303 49 D HA 0.614 5.250 4.640 -0.008 0.000 0.236 49 D C -0.502 175.881 176.300 0.138 0.000 1.068 49 D CA -0.024 54.034 54.000 0.097 0.000 0.830 49 D CB 1.557 42.389 40.800 0.054 0.000 1.109 49 D HN 0.303 nan 8.370 nan 0.000 0.496 50 L N 1.357 122.717 121.223 0.227 0.000 2.331 50 L HA 0.652 4.987 4.340 -0.008 0.000 0.275 50 L C -0.420 176.529 176.870 0.130 0.000 1.022 50 L CA -1.209 53.767 54.840 0.227 0.000 0.812 50 L CB 1.835 44.101 42.059 0.344 0.000 1.257 50 L HN -0.016 nan 8.230 nan 0.000 0.435 51 V N 2.399 122.371 119.914 0.096 0.000 2.444 51 V HA 0.534 4.649 4.120 -0.008 0.000 0.294 51 V C -0.981 175.144 176.094 0.050 0.000 1.022 51 V CA -0.529 61.742 62.300 -0.049 0.000 0.850 51 V CB 1.275 33.072 31.823 -0.044 0.000 0.992 51 V HN 0.702 nan 8.190 nan 0.000 0.426 52 Y N 3.710 124.051 120.300 0.068 0.000 2.705 52 Y HA 0.842 5.387 4.550 -0.008 0.000 0.332 52 Y C -1.259 174.719 175.900 0.130 0.000 1.221 52 Y CA -2.067 56.073 58.100 0.066 0.000 1.059 52 Y CB 1.477 39.975 38.460 0.062 0.000 1.298 52 Y HN 0.625 nan 8.280 nan 0.000 0.459 53 Y N -0.727 119.713 120.300 0.235 0.000 2.462 53 Y HA 0.722 5.268 4.550 -0.007 0.000 0.346 53 Y C -1.117 174.856 175.900 0.122 0.000 0.976 53 Y CA -1.608 56.559 58.100 0.111 0.000 1.044 53 Y CB 2.245 40.692 38.460 -0.021 0.000 1.230 53 Y HN 0.831 nan 8.280 nan 0.000 0.455 54 E N 3.752 124.041 120.200 0.148 0.000 2.129 54 E HA 0.177 4.522 4.350 -0.008 0.000 0.268 54 E C -1.353 175.119 176.600 -0.214 0.000 0.900 54 E CA -0.819 55.441 56.400 -0.233 0.000 0.755 54 E CB 1.268 30.833 29.700 -0.224 0.000 1.117 54 E HN 0.875 nan 8.360 nan 0.000 0.410 55 Q N 4.064 123.714 119.800 -0.250 0.000 2.314 55 Q HA 0.128 4.464 4.340 -0.008 0.000 0.257 55 Q C -0.957 174.966 176.000 -0.128 0.000 0.975 55 Q CA -0.111 55.619 55.803 -0.122 0.000 0.933 55 Q CB 0.850 29.542 28.738 -0.078 0.000 1.195 55 Q HN 0.513 nan 8.270 nan 0.000 0.426 56 Q N 3.447 123.239 119.800 -0.015 0.000 2.316 56 Q HA 0.516 4.851 4.340 -0.008 0.000 0.264 56 Q C -1.105 175.021 176.000 0.211 0.000 0.987 56 Q CA -0.555 55.346 55.803 0.163 0.000 0.852 56 Q CB 2.383 31.343 28.738 0.370 0.000 1.287 56 Q HN 0.474 nan 8.270 nan 0.000 0.448 57 R N 2.368 123.024 120.500 0.260 0.000 2.604 57 R HA 0.627 4.962 4.340 -0.008 0.000 0.281 57 R C -1.995 174.514 176.300 0.348 0.000 1.020 57 R CA -0.450 55.704 56.100 0.090 0.000 0.899 57 R CB 1.386 31.687 30.300 0.001 0.000 1.205 57 R HN 0.745 nan 8.270 nan 0.000 0.450 58 W N 1.749 123.073 121.300 0.039 0.000 2.937 58 W HA 0.498 5.154 4.660 -0.008 0.000 0.360 58 W C -2.055 174.454 176.519 -0.017 0.000 1.215 58 W CA -1.038 56.324 57.345 0.028 0.000 1.183 58 W CB 0.830 30.345 29.460 0.092 0.000 1.458 58 W HN 0.451 nan 8.180 nan 0.000 0.574 59 K N 1.927 122.408 120.400 0.134 0.000 2.471 59 K HA 0.658 4.973 4.320 -0.008 0.000 0.252 59 K C -1.851 174.746 176.600 -0.005 0.000 0.938 59 K CA -0.599 55.674 56.287 -0.022 0.000 0.796 59 K CB 1.338 33.809 32.500 -0.048 0.000 1.161 59 K HN 0.709 nan 8.250 nan 0.000 0.425 60 L N 4.518 125.705 121.223 -0.059 0.000 2.356 60 L HA 0.338 4.673 4.340 -0.008 0.000 0.277 60 L C 0.708 177.529 176.870 -0.082 0.000 0.996 60 L CA -0.751 54.011 54.840 -0.131 0.000 0.822 60 L CB 1.788 43.723 42.059 -0.207 0.000 1.256 60 L HN 0.797 nan 8.230 nan 0.000 0.413 61 N N 0.520 119.179 118.700 -0.069 0.000 2.104 61 N HA -0.220 4.515 4.740 -0.008 0.000 0.190 61 N C 1.820 177.336 175.510 0.009 0.000 1.024 61 N CA 1.588 54.622 53.050 -0.027 0.000 0.853 61 N CB 0.086 38.565 38.487 -0.013 0.000 1.008 61 N HN 0.755 nan 8.380 nan 0.000 0.424 62 S N 0.474 116.183 115.700 0.016 0.000 2.442 62 S HA -0.071 4.394 4.470 -0.008 0.000 0.236 62 S C 1.406 176.061 174.600 0.092 0.000 1.007 62 S CA 0.769 59.007 58.200 0.064 0.000 0.965 62 S CB -0.323 62.932 63.200 0.093 0.000 0.773 62 S HN 0.278 nan 8.310 nan 0.000 0.504 63 L N 0.479 121.757 121.223 0.091 0.000 2.685 63 L HA 0.440 4.775 4.340 -0.008 0.000 0.233 63 L C 0.626 177.636 176.870 0.233 0.000 1.173 63 L CA -0.177 54.761 54.840 0.163 0.000 0.961 63 L CB -0.116 42.036 42.059 0.154 0.000 1.217 63 L HN 0.397 nan 8.230 nan 0.000 0.478 64 M N 0.768 120.460 119.600 0.152 0.000 2.318 64 M HA 0.371 4.847 4.480 -0.008 0.000 0.347 64 M C -1.287 175.167 176.300 0.257 0.000 1.175 64 M CA -0.456 54.894 55.300 0.083 0.000 1.075 64 M CB 1.418 34.018 32.600 -0.001 0.000 1.614 64 M HN 0.155 nan 8.290 nan 0.000 0.456 65 W N 3.320 124.661 121.300 0.068 0.000 3.248 65 W HA 0.462 5.121 4.660 -0.002 0.000 0.311 65 W C -2.088 174.535 176.519 0.173 0.000 1.258 65 W CA -0.961 56.448 57.345 0.106 0.000 1.191 65 W CB 0.313 29.781 29.460 0.014 0.000 1.389 65 W HN 0.497 nan 8.180 nan 0.000 0.561 66 D N 3.315 123.943 120.400 0.380 0.000 2.339 66 D HA 0.301 4.936 4.640 -0.008 0.000 0.241 66 D C -1.442 175.090 176.300 0.387 0.000 1.183 66 D CA -2.339 51.804 54.000 0.238 0.000 0.859 66 D CB 1.807 42.714 40.800 0.177 0.000 1.067 66 D HN 0.101 nan 8.370 nan 0.000 0.484 67 P HA -0.124 nan 4.420 nan 0.000 0.217 67 P C 0.844 178.267 177.300 0.205 0.000 1.148 67 P CA 1.083 64.338 63.100 0.258 0.000 0.828 67 P CB 0.162 31.828 31.700 -0.058 0.000 0.783 68 N N -0.402 118.359 118.700 0.102 0.000 2.272 68 N HA -0.168 4.567 4.740 -0.008 0.000 0.185 68 N C 1.368 176.894 175.510 0.026 0.000 1.014 68 N CA 0.781 53.862 53.050 0.051 0.000 0.870 68 N CB -0.240 38.258 38.487 0.018 0.000 0.975 68 N HN 0.382 nan 8.380 nan 0.000 0.433 69 E N -0.399 119.819 120.200 0.031 0.000 2.435 69 E HA -0.061 4.284 4.350 -0.008 0.000 0.195 69 E C -0.289 176.051 176.600 -0.432 0.000 1.029 69 E CA 0.561 56.835 56.400 -0.210 0.000 0.865 69 E CB 0.267 29.797 29.700 -0.282 0.000 0.833 69 E HN 0.456 nan 8.360 nan 0.000 0.510 70 Y N -0.211 120.116 120.300 0.045 0.000 2.473 70 Y HA 0.320 4.862 4.550 -0.013 0.000 0.345 70 Y C 0.808 176.712 175.900 0.006 0.000 0.932 70 Y CA -0.541 57.551 58.100 -0.014 0.000 1.124 70 Y CB 1.185 39.584 38.460 -0.102 0.000 1.162 70 Y HN 0.002 nan 8.280 nan 0.000 0.629 71 G N 1.428 110.285 108.800 0.095 0.000 2.283 71 G HA2 -0.427 3.528 3.960 -0.008 0.000 0.280 71 G HA3 -0.427 3.528 3.960 -0.008 0.000 0.280 71 G C 0.440 175.389 174.900 0.081 0.000 1.029 71 G CA 0.856 45.995 45.100 0.064 0.000 0.840 71 G HN 0.880 nan 8.290 nan 0.000 0.505 72 N N -2.148 116.613 118.700 0.102 0.000 2.741 72 N HA -0.182 4.553 4.740 -0.008 0.000 0.251 72 N C 0.525 176.105 175.510 0.116 0.000 1.112 72 N CA 0.751 53.851 53.050 0.083 0.000 0.750 72 N CB -0.830 37.681 38.487 0.040 0.000 1.119 72 N HN 0.707 nan 8.380 nan 0.000 0.561 73 I N 0.823 121.507 120.570 0.190 0.000 2.556 73 I HA -0.007 4.158 4.170 -0.008 0.000 0.284 73 I C 1.834 178.175 176.117 0.374 0.000 1.114 73 I CA 0.661 62.105 61.300 0.241 0.000 1.418 73 I CB 0.850 38.968 38.000 0.198 0.000 1.394 73 I HN 0.222 nan 8.210 nan 0.000 0.552 74 T N 0.102 114.830 114.554 0.290 0.000 2.985 74 T HA 0.255 4.600 4.350 -0.008 0.000 0.254 74 T C -0.238 174.682 174.700 0.366 0.000 1.021 74 T CA -0.158 62.063 62.100 0.203 0.000 0.957 74 T CB -0.119 68.776 68.868 0.044 0.000 1.047 74 T HN 0.750 nan 8.240 nan 0.000 0.511 75 D N 0.429 121.112 120.400 0.473 0.000 2.728 75 D HA 0.516 5.152 4.640 -0.008 0.000 0.249 75 D C -0.953 175.603 176.300 0.427 0.000 1.225 75 D CA -1.093 53.168 54.000 0.435 0.000 0.748 75 D CB 0.503 41.405 40.800 0.170 0.000 1.326 75 D HN 0.292 nan 8.370 nan 0.000 0.426 76 F N -2.626 117.438 119.950 0.191 0.000 2.711 76 F HA 0.812 5.339 4.527 -0.001 0.000 0.313 76 F C -1.298 174.545 175.800 0.071 0.000 1.141 76 F CA -1.281 56.769 58.000 0.084 0.000 0.941 76 F CB 1.328 40.328 39.000 -0.000 0.000 1.349 76 F HN 0.206 nan 8.300 nan 0.000 0.464 77 R N 0.908 121.565 120.500 0.262 0.000 2.604 77 R HA 0.780 5.115 4.340 -0.008 0.000 0.287 77 R C -1.037 175.417 176.300 0.256 0.000 0.970 77 R CA -0.793 55.384 56.100 0.128 0.000 0.946 77 R CB 1.361 31.716 30.300 0.092 0.000 1.127 77 R HN 0.944 nan 8.270 nan 0.000 0.473 78 T N -0.558 114.089 114.554 0.156 0.000 2.885 78 T HA 0.159 4.505 4.350 -0.008 0.000 0.322 78 T C -0.850 173.882 174.700 0.054 0.000 1.387 78 T CA -0.452 61.758 62.100 0.183 0.000 1.041 78 T CB 1.314 70.407 68.868 0.374 0.000 1.287 78 T HN 0.607 nan 8.240 nan 0.000 0.491 79 S N 2.144 117.856 115.700 0.021 0.000 2.558 79 S HA 0.310 4.775 4.470 -0.008 0.000 0.293 79 S C 1.725 176.272 174.600 -0.089 0.000 1.292 79 S CA 0.376 58.561 58.200 -0.025 0.000 1.063 79 S CB 0.320 63.501 63.200 -0.032 0.000 0.831 79 S HN 1.010 nan 8.310 nan 0.000 0.499 80 A N 4.520 127.267 122.820 -0.121 0.000 2.125 80 A HA 0.173 4.489 4.320 -0.008 0.000 0.219 80 A C 2.298 179.762 177.584 -0.199 0.000 1.156 80 A CA 1.512 53.395 52.037 -0.256 0.000 0.671 80 A CB -1.167 17.543 19.000 -0.484 0.000 0.794 80 A HN 1.363 nan 8.150 nan 0.000 0.459 81 A N -0.140 122.598 122.820 -0.137 0.000 2.119 81 A HA -0.071 4.244 4.320 -0.008 0.000 0.217 81 A C 1.401 178.897 177.584 -0.147 0.000 1.153 81 A CA 1.410 53.379 52.037 -0.113 0.000 0.692 81 A CB -0.292 18.662 19.000 -0.075 0.000 0.799 81 A HN 0.439 nan 8.150 nan 0.000 0.458 82 D N -0.187 120.074 120.400 -0.232 0.000 2.347 82 D HA 0.109 4.744 4.640 -0.008 0.000 0.215 82 D C 0.812 176.841 176.300 -0.452 0.000 0.976 82 D CA 0.713 54.446 54.000 -0.445 0.000 0.884 82 D CB -0.009 40.345 40.800 -0.743 0.000 0.915 82 D HN 0.736 nan 8.370 nan 0.000 0.526 83 I N -4.395 116.065 120.570 -0.183 0.000 2.934 83 I HA 0.478 4.643 4.170 -0.008 0.000 0.306 83 I C -0.607 175.617 176.117 0.178 0.000 1.110 83 I CA -1.519 59.816 61.300 0.058 0.000 1.019 83 I CB 1.822 39.912 38.000 0.150 0.000 1.227 83 I HN -0.246 nan 8.210 nan 0.000 0.434 84 W N 4.285 125.676 121.300 0.151 0.000 2.193 84 W HA 0.469 5.123 4.660 -0.009 0.000 0.338 84 W C -0.188 176.403 176.519 0.120 0.000 1.310 84 W CA 0.792 58.226 57.345 0.148 0.000 1.243 84 W CB 0.860 30.497 29.460 0.294 0.000 1.165 84 W HN 0.781 nan 8.180 nan 0.000 0.566 85 T N 4.639 118.747 114.554 -0.743 0.000 2.900 85 T HA 0.580 4.925 4.350 -0.008 0.000 0.295 85 T C -2.639 170.978 174.700 -1.804 0.000 1.044 85 T CA -2.188 59.319 62.100 -0.988 0.000 0.995 85 T CB 1.807 70.394 68.868 -0.468 0.000 1.072 85 T HN 0.335 nan 8.240 nan 0.000 0.473 86 P HA 0.246 nan 4.420 nan 0.000 0.278 86 P C -0.313 176.738 177.300 -0.415 0.000 1.238 86 P CA -0.265 62.195 63.100 -1.067 0.000 0.794 86 P CB 0.583 31.918 31.700 -0.608 0.000 0.955 87 D N 2.404 122.733 120.400 -0.119 0.000 3.032 87 D HA 0.038 4.673 4.640 -0.008 0.000 0.241 87 D C 0.243 176.635 176.300 0.153 0.000 1.196 87 D CA -0.157 53.879 54.000 0.061 0.000 0.927 87 D CB -0.668 40.255 40.800 0.205 0.000 1.129 87 D HN 0.080 nan 8.370 nan 0.000 0.458 88 I N 0.557 121.186 120.570 0.098 0.000 2.556 88 I HA 0.210 4.375 4.170 -0.008 0.000 0.284 88 I C 0.863 177.093 176.117 0.188 0.000 1.114 88 I CA 0.187 61.583 61.300 0.160 0.000 1.418 88 I CB 0.750 38.821 38.000 0.119 0.000 1.394 88 I HN 0.095 nan 8.210 nan 0.000 0.552 89 T N 4.581 119.263 114.554 0.213 0.000 2.900 89 T HA 0.685 5.030 4.350 -0.008 0.000 0.303 89 T C -0.690 174.003 174.700 -0.012 0.000 1.142 89 T CA -0.531 61.659 62.100 0.151 0.000 1.007 89 T CB 1.607 70.542 68.868 0.111 0.000 1.156 89 T HN 0.706 nan 8.240 nan 0.000 0.490 90 A N 2.800 125.541 122.820 -0.132 0.000 2.409 90 A HA 0.456 4.771 4.320 -0.008 0.000 0.267 90 A C 0.351 177.823 177.584 -0.185 0.000 1.127 90 A CA -0.069 51.626 52.037 -0.570 0.000 0.795 90 A CB -0.127 18.522 19.000 -0.584 0.000 1.061 90 A HN 0.885 nan 8.150 nan 0.000 0.502 91 Y N 1.755 121.941 120.300 -0.189 0.000 2.439 91 Y HA -0.037 4.508 4.550 -0.008 0.000 0.292 91 Y C 1.960 177.845 175.900 -0.025 0.000 1.130 91 Y CA 1.110 59.209 58.100 -0.002 0.000 1.254 91 Y CB -0.171 38.316 38.460 0.046 0.000 1.000 91 Y HN 0.714 nan 8.280 nan 0.000 0.554 92 S N -1.267 114.467 115.700 0.058 0.000 2.751 92 S HA 0.271 4.737 4.470 -0.008 0.000 0.247 92 S C 0.203 174.849 174.600 0.077 0.000 1.103 92 S CA -0.517 57.726 58.200 0.071 0.000 1.090 92 S CB -0.498 62.757 63.200 0.092 0.000 0.928 92 S HN 0.153 nan 8.310 nan 0.000 0.502 93 S N 1.232 116.951 115.700 0.031 0.000 2.614 93 S HA 0.492 4.957 4.470 -0.008 0.000 0.265 93 S C 0.916 175.542 174.600 0.043 0.000 1.303 93 S CA 0.204 58.441 58.200 0.062 0.000 1.000 93 S CB 1.027 64.238 63.200 0.018 0.000 0.935 93 S HN 0.605 nan 8.310 nan 0.000 0.551 94 T N -2.218 112.363 114.554 0.046 0.000 3.043 94 T HA 0.383 4.729 4.350 -0.008 0.000 0.272 94 T C 0.258 174.962 174.700 0.008 0.000 0.990 94 T CA -0.555 61.555 62.100 0.017 0.000 0.897 94 T CB 0.036 68.909 68.868 0.008 0.000 1.111 94 T HN 0.505 nan 8.240 nan 0.000 0.529 95 R N 1.564 122.074 120.500 0.015 0.000 2.771 95 R HA 0.555 4.891 4.340 -0.008 0.000 0.274 95 R C -3.258 173.044 176.300 0.002 0.000 0.987 95 R CA -2.267 53.837 56.100 0.006 0.000 0.908 95 R CB 0.731 31.039 30.300 0.013 0.000 1.213 95 R HN 0.069 nan 8.270 nan 0.000 0.468 96 P HA -0.017 nan 4.420 nan 0.000 0.264 96 P C 0.155 177.457 177.300 0.003 0.000 1.193 96 P CA -0.232 62.859 63.100 -0.015 0.000 0.763 96 P CB 0.447 32.135 31.700 -0.020 0.000 0.810 97 V N 4.209 124.132 119.914 0.014 0.000 2.720 97 V HA -0.112 4.004 4.120 -0.008 0.000 0.307 97 V C 0.235 176.334 176.094 0.008 0.000 1.071 97 V CA 0.699 63.017 62.300 0.030 0.000 1.199 97 V CB -0.046 31.815 31.823 0.064 0.000 0.900 97 V HN 0.474 nan 8.190 nan 0.000 0.494 98 Q N 4.775 124.571 119.800 -0.007 0.000 2.290 98 Q HA 0.463 4.798 4.340 -0.008 0.000 0.259 98 Q C -0.822 175.156 176.000 -0.038 0.000 0.941 98 Q CA -0.671 55.120 55.803 -0.020 0.000 0.912 98 Q CB 2.090 30.813 28.738 -0.024 0.000 1.244 98 Q HN 0.666 nan 8.270 nan 0.000 0.441 99 V N 4.942 124.840 119.914 -0.026 0.000 2.461 99 V HA 0.087 4.202 4.120 -0.008 0.000 0.275 99 V C 0.745 176.815 176.094 -0.041 0.000 1.047 99 V CA 0.142 62.423 62.300 -0.032 0.000 0.955 99 V CB 0.842 32.664 31.823 -0.001 0.000 0.988 99 V HN 0.783 nan 8.190 nan 0.000 0.471 100 L N 4.200 125.385 121.223 -0.063 0.000 2.693 100 L HA 0.266 4.601 4.340 -0.008 0.000 0.235 100 L C 0.673 177.508 176.870 -0.060 0.000 1.127 100 L CA 0.184 54.986 54.840 -0.063 0.000 0.914 100 L CB 0.351 42.362 42.059 -0.081 0.000 1.193 100 L HN 0.780 nan 8.230 nan 0.000 0.502 101 S N -1.664 114.003 115.700 -0.054 0.000 2.595 101 S HA 0.683 5.148 4.470 -0.008 0.000 0.281 101 S C -2.887 171.703 174.600 -0.017 0.000 1.117 101 S CA -1.443 56.725 58.200 -0.054 0.000 0.873 101 S CB 1.661 64.806 63.200 -0.092 0.000 1.108 101 S HN -0.232 nan 8.310 nan 0.000 0.477 102 P HA 0.221 nan 4.420 nan 0.000 0.268 102 P C -0.793 176.550 177.300 0.072 0.000 1.204 102 P CA -0.146 62.968 63.100 0.022 0.000 0.768 102 P CB 0.248 31.954 31.700 0.011 0.000 0.842 103 Q N 3.229 123.091 119.800 0.103 0.000 2.844 103 Q HA 0.300 4.636 4.340 -0.008 0.000 0.235 103 Q C -0.046 176.048 176.000 0.156 0.000 1.336 103 Q CA 0.266 56.196 55.803 0.211 0.000 1.026 103 Q CB -0.072 28.765 28.738 0.165 0.000 1.513 103 Q HN 0.494 nan 8.270 nan 0.000 0.577 104 I N -0.072 120.613 120.570 0.192 0.000 2.785 104 I HA 0.757 4.922 4.170 -0.008 0.000 0.302 104 I C -0.404 175.815 176.117 0.171 0.000 1.069 104 I CA -1.228 60.139 61.300 0.112 0.000 1.045 104 I CB 2.173 40.214 38.000 0.069 0.000 1.236 104 I HN 0.222 nan 8.210 nan 0.000 0.429 105 A N 3.990 126.847 122.820 0.062 0.000 2.469 105 A HA 0.820 5.136 4.320 -0.008 0.000 0.299 105 A C -1.189 176.363 177.584 -0.054 0.000 1.098 105 A CA -0.560 51.498 52.037 0.036 0.000 0.737 105 A CB 1.944 20.895 19.000 -0.082 0.000 1.312 105 A HN 0.384 nan 8.150 nan 0.000 0.414 106 V N 1.565 121.421 119.914 -0.098 0.000 2.370 106 V HA 0.457 4.573 4.120 -0.008 0.000 0.283 106 V C -0.422 175.511 176.094 -0.269 0.000 1.023 106 V CA -0.394 61.809 62.300 -0.161 0.000 0.857 106 V CB 1.282 33.045 31.823 -0.100 0.000 0.985 106 V HN 0.629 nan 8.190 nan 0.000 0.443 107 V N 4.160 123.811 119.914 -0.438 0.000 2.459 107 V HA 0.543 4.658 4.120 -0.008 0.000 0.295 107 V C 0.278 176.245 176.094 -0.213 0.000 1.029 107 V CA -0.301 61.745 62.300 -0.425 0.000 0.874 107 V CB 1.939 33.344 31.823 -0.696 0.000 0.985 107 V HN 0.903 nan 8.190 nan 0.000 0.438 108 T N 2.171 116.634 114.554 -0.152 0.000 2.918 108 T HA 0.313 4.658 4.350 -0.008 0.000 0.286 108 T C 1.038 175.417 174.700 -0.535 0.000 1.026 108 T CA -0.138 61.850 62.100 -0.187 0.000 1.031 108 T CB 1.208 69.941 68.868 -0.225 0.000 1.046 108 T HN 1.006 nan 8.240 nan 0.000 0.479 109 H N 0.801 119.283 119.070 -0.981 0.000 2.518 109 H HA -0.077 4.474 4.556 -0.008 0.000 0.292 109 H C 1.314 176.119 175.328 -0.872 0.000 1.068 109 H CA 1.787 56.739 56.048 -1.826 0.000 1.275 109 H CB -0.079 28.740 29.762 -1.571 0.000 1.375 109 H HN 0.527 nan 8.280 nan 0.000 0.563 110 D N -0.311 119.453 120.400 -1.060 0.000 2.349 110 D HA 0.065 4.701 4.640 -0.008 0.000 0.224 110 D C 1.686 177.770 176.300 -0.359 0.000 1.029 110 D CA 0.534 54.149 54.000 -0.641 0.000 0.879 110 D CB -0.439 40.009 40.800 -0.587 0.000 0.906 110 D HN 0.664 nan 8.370 nan 0.000 0.528 111 G N -0.367 108.242 108.800 -0.318 0.000 2.176 111 G HA2 -0.266 3.689 3.960 -0.008 0.000 0.253 111 G HA3 -0.266 3.689 3.960 -0.008 0.000 0.253 111 G C 0.220 175.004 174.900 -0.193 0.000 0.979 111 G CA 0.167 45.168 45.100 -0.164 0.000 0.641 111 G HN 0.411 nan 8.290 nan 0.000 0.530 112 S N -0.225 115.323 115.700 -0.254 0.000 2.549 112 S HA 0.544 5.009 4.470 -0.008 0.000 0.279 112 S C 0.449 174.837 174.600 -0.353 0.000 1.321 112 S CA -0.114 57.917 58.200 -0.282 0.000 1.054 112 S CB 2.240 65.290 63.200 -0.250 0.000 0.899 112 S HN 0.733 nan 8.310 nan 0.000 0.497 113 V N 4.075 123.649 119.914 -0.566 0.000 2.715 113 V HA 0.575 4.690 4.120 -0.008 0.000 0.310 113 V C -0.270 175.426 176.094 -0.663 0.000 1.054 113 V CA -0.716 61.168 62.300 -0.694 0.000 0.928 113 V CB 1.782 32.948 31.823 -1.096 0.000 1.007 113 V HN 0.906 nan 8.190 nan 0.000 0.437 114 M N 4.816 124.166 119.600 -0.416 0.000 2.263 114 M HA 0.646 5.122 4.480 -0.008 0.000 0.295 114 M C -2.210 174.060 176.300 -0.049 0.000 1.028 114 M CA -0.431 54.728 55.300 -0.235 0.000 0.921 114 M CB 1.732 34.245 32.600 -0.146 0.000 1.601 114 M HN 0.642 nan 8.290 nan 0.000 0.440 115 F N 6.590 126.447 119.950 -0.154 0.000 2.547 115 F HA 0.653 5.176 4.527 -0.008 0.000 0.316 115 F C -1.547 174.260 175.800 0.012 0.000 1.121 115 F CA -1.176 56.805 58.000 -0.033 0.000 0.911 115 F CB 1.374 40.430 39.000 0.093 0.000 1.179 115 F HN 0.492 nan 8.300 nan 0.000 0.443 116 I N 7.947 128.312 120.570 -0.342 0.000 2.926 116 I HA 0.193 4.358 4.170 -0.008 0.000 0.295 116 I C -2.548 173.342 176.117 -0.378 0.000 1.463 116 I CA -1.492 59.633 61.300 -0.293 0.000 0.892 116 I CB 0.943 38.874 38.000 -0.115 0.000 1.874 116 I HN 0.294 nan 8.210 nan 0.000 0.620 117 P HA 0.188 nan 4.420 nan 0.000 0.271 117 P C -0.215 176.997 177.300 -0.147 0.000 1.220 117 P CA 0.019 62.883 63.100 -0.394 0.000 0.768 117 P CB 1.459 32.888 31.700 -0.452 0.000 0.848 118 A N 4.273 127.025 122.820 -0.113 0.000 2.331 118 A HA 0.449 4.764 4.320 -0.008 0.000 0.283 118 A C -0.010 177.480 177.584 -0.157 0.000 1.142 118 A CA -0.277 51.715 52.037 -0.075 0.000 0.812 118 A CB 0.365 19.324 19.000 -0.069 0.000 1.074 118 A HN 0.595 nan 8.150 nan 0.000 0.497 119 Q N 0.621 120.230 119.800 -0.319 0.000 2.421 119 Q HA 0.488 4.823 4.340 -0.008 0.000 0.280 119 Q C -0.831 174.897 176.000 -0.454 0.000 1.085 119 Q CA -0.795 54.795 55.803 -0.354 0.000 0.807 119 Q CB 2.884 31.418 28.738 -0.339 0.000 1.405 119 Q HN 0.786 nan 8.270 nan 0.000 0.419 120 R N 1.681 122.044 120.500 -0.228 0.000 2.393 120 R HA 0.602 4.937 4.340 -0.008 0.000 0.310 120 R C -1.676 174.601 176.300 -0.039 0.000 0.968 120 R CA -0.588 55.428 56.100 -0.141 0.000 0.867 120 R CB 0.857 31.118 30.300 -0.064 0.000 1.124 120 R HN 0.548 nan 8.270 nan 0.000 0.450 121 L N 2.557 123.824 121.223 0.072 0.000 2.385 121 L HA 0.450 4.785 4.340 -0.008 0.000 0.273 121 L C -1.213 175.795 176.870 0.229 0.000 0.990 121 L CA -0.042 54.910 54.840 0.186 0.000 0.821 121 L CB 2.469 44.733 42.059 0.341 0.000 1.279 121 L HN 0.567 nan 8.230 nan 0.000 0.412 122 S N 4.968 120.776 115.700 0.179 0.000 2.480 122 S HA 0.775 5.240 4.470 -0.008 0.000 0.286 122 S C -0.779 173.968 174.600 0.245 0.000 1.180 122 S CA -0.332 57.968 58.200 0.167 0.000 1.075 122 S CB 0.470 63.709 63.200 0.064 0.000 0.996 122 S HN 0.501 nan 8.310 nan 0.000 0.487 123 F N -0.058 119.890 119.950 -0.003 0.000 2.664 123 F HA 0.671 5.194 4.527 -0.008 0.000 0.317 123 F C -0.952 174.839 175.800 -0.015 0.000 1.108 123 F CA -1.630 56.358 58.000 -0.021 0.000 0.957 123 F CB 1.045 40.019 39.000 -0.043 0.000 1.365 123 F HN 0.262 nan 8.300 nan 0.000 0.475 124 M N 3.016 122.600 119.600 -0.026 0.000 2.194 124 M HA 0.399 4.875 4.480 -0.008 0.000 0.347 124 M C -0.925 175.261 176.300 -0.189 0.000 1.439 124 M CA -0.104 55.136 55.300 -0.100 0.000 1.131 124 M CB 0.594 33.206 32.600 0.020 0.000 1.733 124 M HN 0.727 nan 8.290 nan 0.000 0.467 125 c N 3.771 122.212 118.600 -0.266 0.000 3.050 125 c HA 0.270 4.835 4.570 -0.008 0.000 0.416 125 c C -1.397 172.607 174.090 -0.143 0.000 0.994 125 c CA -1.004 55.195 56.329 -0.217 0.000 1.222 125 c CB 1.278 43.517 42.510 -0.451 0.000 1.612 125 c HN 0.880 nan 8.230 nan 0.000 0.550 126 D N 6.733 127.086 120.400 -0.078 0.000 2.339 126 D HA 0.393 5.029 4.640 -0.008 0.000 0.241 126 D C -1.274 174.983 176.300 -0.071 0.000 1.183 126 D CA -1.731 52.229 54.000 -0.066 0.000 0.859 126 D CB 1.656 42.428 40.800 -0.047 0.000 1.067 126 D HN 0.551 nan 8.370 nan 0.000 0.484 127 P HA 0.048 nan 4.420 nan 0.000 0.257 127 P C 0.027 177.266 177.300 -0.102 0.000 1.281 127 P CA -0.210 62.834 63.100 -0.093 0.000 0.826 127 P CB 0.005 31.676 31.700 -0.049 0.000 1.237 128 T N 0.990 115.500 114.554 -0.073 0.000 2.871 128 T HA 0.295 4.640 4.350 -0.008 0.000 0.296 128 T C 1.440 176.093 174.700 -0.080 0.000 0.998 128 T CA 1.749 63.815 62.100 -0.058 0.000 1.162 128 T CB -0.296 68.547 68.868 -0.042 0.000 0.947 128 T HN 0.390 nan 8.240 nan 0.000 0.536 129 G N 2.376 111.136 108.800 -0.067 0.000 2.157 129 G HA2 -0.265 3.690 3.960 -0.008 0.000 0.239 129 G HA3 -0.265 3.690 3.960 -0.008 0.000 0.239 129 G C 1.041 175.881 174.900 -0.100 0.000 0.982 129 G CA 0.186 45.241 45.100 -0.074 0.000 0.650 129 G HN 0.704 nan 8.290 nan 0.000 0.527 130 V N 1.626 121.475 119.914 -0.108 0.000 2.515 130 V HA -0.007 4.109 4.120 -0.008 0.000 0.250 130 V C 2.040 178.140 176.094 0.010 0.000 1.058 130 V CA 2.720 64.953 62.300 -0.112 0.000 1.064 130 V CB -0.117 31.663 31.823 -0.073 0.000 0.675 130 V HN 0.637 nan 8.190 nan 0.000 0.461 131 D N 0.068 120.482 120.400 0.024 0.000 2.370 131 D HA 0.072 4.707 4.640 -0.008 0.000 0.230 131 D C 0.670 176.977 176.300 0.011 0.000 1.143 131 D CA 0.597 54.620 54.000 0.037 0.000 0.834 131 D CB -0.070 40.753 40.800 0.039 0.000 0.944 131 D HN 0.592 nan 8.370 nan 0.000 0.504 132 S N -1.085 114.611 115.700 -0.007 0.000 2.739 132 S HA 0.269 4.734 4.470 -0.008 0.000 0.306 132 S C 0.804 175.398 174.600 -0.010 0.000 1.115 132 S CA -0.814 57.379 58.200 -0.012 0.000 0.985 132 S CB 2.309 65.495 63.200 -0.023 0.000 1.133 132 S HN 0.029 nan 8.310 nan 0.000 0.541 133 E N -0.439 119.755 120.200 -0.009 0.000 2.516 133 E HA -0.058 4.287 4.350 -0.008 0.000 0.199 133 E C 1.279 177.872 176.600 -0.012 0.000 1.069 133 E CA 0.677 57.074 56.400 -0.006 0.000 0.876 133 E CB 0.068 29.765 29.700 -0.005 0.000 0.843 133 E HN 0.797 nan 8.360 nan 0.000 0.530 134 E N -0.996 119.189 120.200 -0.024 0.000 2.399 134 E HA 0.159 4.504 4.350 -0.008 0.000 0.205 134 E C 0.617 177.184 176.600 -0.056 0.000 0.906 134 E CA 0.654 57.035 56.400 -0.033 0.000 0.998 134 E CB 0.636 30.317 29.700 -0.032 0.000 1.002 134 E HN 0.238 nan 8.360 nan 0.000 0.501 135 G N 0.205 108.958 108.800 -0.079 0.000 2.698 135 G HA2 -0.200 3.756 3.960 -0.008 0.000 0.225 135 G HA3 -0.200 3.756 3.960 -0.008 0.000 0.225 135 G C -0.929 173.848 174.900 -0.205 0.000 1.345 135 G CA -0.339 44.671 45.100 -0.149 0.000 0.871 135 G HN 0.568 nan 8.290 nan 0.000 0.540 136 V N -0.659 119.036 119.914 -0.365 0.000 3.007 136 V HA 0.876 4.991 4.120 -0.008 0.000 0.311 136 V C -0.007 175.886 176.094 -0.334 0.000 1.120 136 V CA 0.330 62.419 62.300 -0.350 0.000 0.980 136 V CB 2.384 33.952 31.823 -0.424 0.000 1.033 136 V HN 1.493 nan 8.190 nan 0.000 0.429 137 T N 3.874 118.339 114.554 -0.149 0.000 2.829 137 T HA 0.632 4.977 4.350 -0.008 0.000 0.280 137 T C -0.960 173.771 174.700 0.052 0.000 0.999 137 T CA -0.232 61.856 62.100 -0.020 0.000 0.983 137 T CB 1.101 69.969 68.868 -0.001 0.000 0.968 137 T HN 0.824 nan 8.240 nan 0.000 0.446 138 c N 2.262 120.967 118.600 0.175 0.000 2.994 138 c HA 0.968 5.533 4.570 -0.008 0.000 0.304 138 c C -0.330 173.899 174.090 0.232 0.000 1.273 138 c CA -0.489 55.980 56.329 0.234 0.000 1.537 138 c CB 1.320 44.043 42.510 0.354 0.000 2.001 138 c HN 1.063 nan 8.230 nan 0.000 0.471 139 A N 1.147 124.108 122.820 0.235 0.000 2.475 139 A HA 0.895 5.210 4.320 -0.008 0.000 0.301 139 A C -1.458 176.155 177.584 0.049 0.000 1.059 139 A CA -0.481 51.614 52.037 0.097 0.000 0.710 139 A CB 1.675 20.711 19.000 0.059 0.000 1.288 139 A HN 1.396 nan 8.150 nan 0.000 0.408 140 V N 2.016 121.830 119.914 -0.166 0.000 2.777 140 V HA 0.504 4.619 4.120 -0.008 0.000 0.306 140 V C -1.010 174.889 176.094 -0.326 0.000 1.112 140 V CA -0.709 61.405 62.300 -0.309 0.000 0.917 140 V CB 1.918 33.307 31.823 -0.723 0.000 1.018 140 V HN 0.938 nan 8.190 nan 0.000 0.426 141 K N 5.444 125.675 120.400 -0.281 0.000 2.144 141 K HA 0.629 4.944 4.320 -0.008 0.000 0.270 141 K C -1.423 174.792 176.600 -0.641 0.000 1.005 141 K CA -0.095 56.051 56.287 -0.234 0.000 0.932 141 K CB 1.391 33.896 32.500 0.008 0.000 1.021 141 K HN 0.559 nan 8.250 nan 0.000 0.462 142 F N -0.002 119.731 119.950 -0.362 0.000 2.551 142 F HA 0.616 5.139 4.527 -0.008 0.000 0.316 142 F C 0.648 176.195 175.800 -0.422 0.000 1.089 142 F CA -0.448 57.301 58.000 -0.418 0.000 0.915 142 F CB 2.595 41.552 39.000 -0.071 0.000 1.186 142 F HN 0.656 nan 8.300 nan 0.000 0.456 143 G N 0.252 108.878 108.800 -0.290 0.000 2.488 143 G HA2 0.381 4.336 3.960 -0.008 0.000 0.301 143 G HA3 0.381 4.336 3.960 -0.008 0.000 0.301 143 G C -1.614 173.458 174.900 0.287 0.000 1.339 143 G CA -0.869 44.275 45.100 0.074 0.000 0.803 143 G HN 0.627 nan 8.290 nan 0.000 0.482 144 S N -0.731 115.183 115.700 0.357 0.000 2.572 144 S HA 0.137 4.602 4.470 -0.008 0.000 0.279 144 S C 0.925 175.835 174.600 0.517 0.000 1.341 144 S CA 0.064 58.505 58.200 0.401 0.000 1.043 144 S CB 0.363 63.794 63.200 0.386 0.000 0.887 144 S HN 0.603 nan 8.310 nan 0.000 0.516 145 W N 3.983 125.436 121.300 0.256 0.000 2.523 145 W HA 0.056 4.711 4.660 -0.008 0.000 0.278 145 W C 1.202 177.771 176.519 0.084 0.000 1.236 145 W CA 1.162 58.612 57.345 0.175 0.000 1.306 145 W CB 0.178 29.712 29.460 0.123 0.000 1.101 145 W HN 0.712 nan 8.180 nan 0.000 0.577 146 V N -3.354 116.605 119.914 0.075 0.000 3.451 146 V HA 0.291 4.406 4.120 -0.008 0.000 0.288 146 V C -0.646 175.358 176.094 -0.150 0.000 1.502 146 V CA -0.249 61.968 62.300 -0.139 0.000 1.026 146 V CB -0.848 30.878 31.823 -0.162 0.000 0.840 146 V HN -0.045 nan 8.190 nan 0.000 0.437 147 Y N 2.889 123.253 120.300 0.106 0.000 2.326 147 Y HA 0.697 5.242 4.550 -0.008 0.000 0.337 147 Y C 1.282 177.247 175.900 0.109 0.000 1.023 147 Y CA 0.196 58.363 58.100 0.112 0.000 1.143 147 Y CB 1.575 40.123 38.460 0.147 0.000 1.183 147 Y HN 0.353 nan 8.280 nan 0.000 0.485 148 S N 0.986 116.818 115.700 0.221 0.000 2.640 148 S HA 0.236 4.701 4.470 -0.008 0.000 0.262 148 S C 1.512 176.154 174.600 0.070 0.000 1.232 148 S CA -0.257 58.000 58.200 0.094 0.000 0.988 148 S CB 0.612 63.754 63.200 -0.097 0.000 1.034 148 S HN 0.904 nan 8.310 nan 0.000 0.569 149 G N -0.878 107.855 108.800 -0.112 0.000 2.776 149 G HA2 0.077 4.032 3.960 -0.008 0.000 0.209 149 G HA3 0.077 4.032 3.960 -0.008 0.000 0.209 149 G C 0.454 175.365 174.900 0.020 0.000 1.145 149 G CA -0.008 45.038 45.100 -0.090 0.000 0.791 149 G HN 0.558 nan 8.290 nan 0.000 0.530 150 F N 0.352 120.310 119.950 0.012 0.000 2.743 150 F HA 0.279 4.801 4.527 -0.008 0.000 0.297 150 F C 2.087 177.913 175.800 0.044 0.000 1.131 150 F CA 0.080 58.092 58.000 0.020 0.000 1.426 150 F CB 0.443 39.447 39.000 0.007 0.000 1.116 150 F HN 0.199 nan 8.300 nan 0.000 0.583 151 E N -0.730 119.624 120.200 0.256 0.000 2.357 151 E HA 0.285 4.630 4.350 -0.008 0.000 0.202 151 E C 0.174 176.814 176.600 0.067 0.000 0.855 151 E CA 0.330 56.837 56.400 0.178 0.000 1.048 151 E CB 0.929 30.816 29.700 0.312 0.000 1.037 151 E HN 0.041 nan 8.360 nan 0.000 0.499 152 I N 2.098 122.722 120.570 0.090 0.000 2.382 152 I HA 0.216 4.381 4.170 -0.008 0.000 0.285 152 I C -0.971 175.198 176.117 0.087 0.000 1.007 152 I CA -0.742 60.589 61.300 0.051 0.000 1.142 152 I CB 1.348 39.370 38.000 0.037 0.000 1.289 152 I HN -0.036 nan 8.210 nan 0.000 0.453 153 D N 7.921 128.366 120.400 0.075 0.000 2.347 153 D HA 0.340 4.975 4.640 -0.008 0.000 0.235 153 D C -0.260 176.085 176.300 0.075 0.000 1.149 153 D CA -0.147 53.897 54.000 0.074 0.000 0.850 153 D CB 0.965 41.808 40.800 0.072 0.000 1.061 153 D HN 0.308 nan 8.370 nan 0.000 0.487 154 L N 2.993 124.263 121.223 0.078 0.000 2.453 154 L HA 0.404 4.739 4.340 -0.008 0.000 0.261 154 L C 0.707 177.614 176.870 0.061 0.000 1.179 154 L CA -0.145 54.740 54.840 0.075 0.000 0.813 154 L CB 0.741 42.850 42.059 0.083 0.000 1.110 154 L HN 0.274 nan 8.230 nan 0.000 0.466 155 K N 0.054 120.486 120.400 0.053 0.000 2.568 155 K HA 0.438 4.753 4.320 -0.008 0.000 0.273 155 K C -1.251 175.364 176.600 0.025 0.000 0.951 155 K CA -0.554 55.757 56.287 0.040 0.000 0.854 155 K CB 2.321 34.846 32.500 0.041 0.000 1.424 155 K HN 0.743 nan 8.250 nan 0.000 0.427 156 T N -1.621 112.944 114.554 0.018 0.000 2.932 156 T HA 0.345 4.690 4.350 -0.008 0.000 0.289 156 T C 0.168 174.869 174.700 0.002 0.000 1.039 156 T CA -0.729 61.373 62.100 0.003 0.000 1.024 156 T CB 1.459 70.333 68.868 0.010 0.000 1.090 156 T HN 0.440 nan 8.240 nan 0.000 0.496 157 D N 0.268 120.663 120.400 -0.009 0.000 2.305 157 D HA 0.132 4.767 4.640 -0.008 0.000 0.206 157 D C 0.673 176.971 176.300 -0.004 0.000 0.974 157 D CA 0.917 54.913 54.000 -0.007 0.000 0.871 157 D CB 0.694 41.486 40.800 -0.014 0.000 0.947 157 D HN 0.684 nan 8.370 nan 0.000 0.516 158 T N -0.949 113.603 114.554 -0.004 0.000 2.853 158 T HA 0.164 4.509 4.350 -0.008 0.000 0.311 158 T C -0.892 173.810 174.700 0.003 0.000 1.307 158 T CA -0.632 61.467 62.100 -0.001 0.000 1.019 158 T CB 1.767 70.632 68.868 -0.005 0.000 1.264 158 T HN -0.393 nan 8.240 nan 0.000 0.497 159 D N 0.980 121.383 120.400 0.005 0.000 2.354 159 D HA 0.131 4.766 4.640 -0.008 0.000 0.209 159 D C 0.280 176.581 176.300 0.002 0.000 1.015 159 D CA 0.470 54.474 54.000 0.008 0.000 0.867 159 D CB 0.398 41.203 40.800 0.008 0.000 0.933 159 D HN 0.368 nan 8.370 nan 0.000 0.520 160 Q N 1.030 120.829 119.800 -0.002 0.000 2.294 160 Q HA 0.202 4.538 4.340 -0.008 0.000 0.257 160 Q C -0.085 175.910 176.000 -0.008 0.000 0.955 160 Q CA -0.339 55.460 55.803 -0.007 0.000 0.936 160 Q CB 1.893 30.627 28.738 -0.007 0.000 1.188 160 Q HN -0.053 nan 8.270 nan 0.000 0.420 161 V N 2.899 122.805 119.914 -0.013 0.000 2.599 161 V HA -0.098 4.017 4.120 -0.008 0.000 0.300 161 V C 0.626 176.708 176.094 -0.020 0.000 1.034 161 V CA -0.101 62.190 62.300 -0.015 0.000 1.115 161 V CB 0.446 32.245 31.823 -0.040 0.000 0.934 161 V HN 0.623 nan 8.190 nan 0.000 0.485 162 D N 4.847 125.230 120.400 -0.028 0.000 2.349 162 D HA 0.090 4.725 4.640 -0.008 0.000 0.266 162 D C 0.523 176.819 176.300 -0.006 0.000 1.293 162 D CA 0.210 54.194 54.000 -0.027 0.000 0.926 162 D CB 0.596 41.361 40.800 -0.059 0.000 1.090 162 D HN 0.493 nan 8.370 nan 0.000 0.502 163 L N 3.015 124.247 121.223 0.015 0.000 2.741 163 L HA 0.062 4.397 4.340 -0.008 0.000 0.237 163 L C 1.946 178.873 176.870 0.093 0.000 1.178 163 L CA -0.127 54.748 54.840 0.058 0.000 0.973 163 L CB -0.109 41.951 42.059 0.002 0.000 1.255 163 L HN 0.336 nan 8.230 nan 0.000 0.498 164 S N -2.298 113.443 115.700 0.068 0.000 2.522 164 S HA -0.022 4.443 4.470 -0.008 0.000 0.227 164 S C 1.415 176.074 174.600 0.099 0.000 0.986 164 S CA 0.505 58.749 58.200 0.074 0.000 0.929 164 S CB 0.049 63.281 63.200 0.053 0.000 0.769 164 S HN 0.295 nan 8.310 nan 0.000 0.529 165 S N 0.128 115.899 115.700 0.118 0.000 2.650 165 S HA 0.322 4.787 4.470 -0.008 0.000 0.240 165 S C -0.315 174.377 174.600 0.154 0.000 1.007 165 S CA -0.728 57.551 58.200 0.130 0.000 0.984 165 S CB -0.227 63.056 63.200 0.138 0.000 0.910 165 S HN 0.633 nan 8.310 nan 0.000 0.509 166 Y N 2.783 123.129 120.300 0.078 0.000 2.620 166 Y HA 0.105 4.650 4.550 -0.008 0.000 0.330 166 Y C 0.114 176.103 175.900 0.148 0.000 1.186 166 Y CA -0.657 57.502 58.100 0.100 0.000 1.467 166 Y CB 0.135 38.634 38.460 0.066 0.000 1.262 166 Y HN 0.306 nan 8.280 nan 0.000 0.550 167 Y N 6.594 126.563 120.300 -0.552 0.000 2.713 167 Y HA 0.201 4.747 4.550 -0.008 0.000 0.341 167 Y C 0.993 176.815 175.900 -0.130 0.000 1.167 167 Y CA -0.554 57.366 58.100 -0.300 0.000 1.503 167 Y CB 0.300 38.558 38.460 -0.337 0.000 1.199 167 Y HN 0.789 nan 8.280 nan 0.000 0.525 168 A N 3.624 126.329 122.820 -0.191 0.000 2.070 168 A HA -0.115 4.200 4.320 -0.008 0.000 0.220 168 A C 1.771 179.120 177.584 -0.393 0.000 1.159 168 A CA 1.816 53.743 52.037 -0.184 0.000 0.656 168 A CB -0.305 18.649 19.000 -0.076 0.000 0.800 168 A HN 0.638 nan 8.150 nan 0.000 0.453 169 S N -0.575 114.536 115.700 -0.981 0.000 2.663 169 S HA 0.226 4.691 4.470 -0.008 0.000 0.243 169 S C 0.621 174.713 174.600 -0.846 0.000 1.009 169 S CA 0.165 57.891 58.200 -0.790 0.000 0.988 169 S CB -0.065 62.787 63.200 -0.579 0.000 0.896 169 S HN 0.584 nan 8.310 nan 0.000 0.502 170 S N 1.517 116.729 115.700 -0.813 0.000 2.564 170 S HA 0.033 4.498 4.470 -0.008 0.000 0.263 170 S C 1.322 175.879 174.600 -0.071 0.000 1.378 170 S CA 0.242 58.370 58.200 -0.120 0.000 0.996 170 S CB 0.559 63.788 63.200 0.048 0.000 0.881 170 S HN 0.290 nan 8.310 nan 0.000 0.555 171 K N 0.957 121.334 120.400 -0.039 0.000 2.243 171 K HA 0.194 4.509 4.320 -0.008 0.000 0.201 171 K C -0.695 175.611 176.600 -0.490 0.000 1.051 171 K CA 0.929 57.050 56.287 -0.277 0.000 0.970 171 K CB -0.026 32.267 32.500 -0.345 0.000 0.755 171 K HN 0.629 nan 8.250 nan 0.000 0.465 172 Y N 0.934 121.333 120.300 0.165 0.000 2.393 172 Y HA 0.283 4.828 4.550 -0.008 0.000 0.341 172 Y C -0.320 175.725 175.900 0.241 0.000 0.988 172 Y CA -1.465 56.768 58.100 0.222 0.000 1.078 172 Y CB 1.401 40.023 38.460 0.270 0.000 1.203 172 Y HN 0.002 nan 8.280 nan 0.000 0.453 173 E N 3.011 123.397 120.200 0.309 0.000 2.204 173 E HA 0.464 4.809 4.350 -0.008 0.000 0.276 173 E C -1.161 175.495 176.600 0.094 0.000 0.974 173 E CA -0.755 55.747 56.400 0.169 0.000 0.815 173 E CB 1.234 30.993 29.700 0.098 0.000 1.119 173 E HN 0.429 nan 8.360 nan 0.000 0.393 174 I N 4.991 125.479 120.570 -0.137 0.000 2.352 174 I HA 0.034 4.199 4.170 -0.008 0.000 0.290 174 I C 1.044 177.124 176.117 -0.062 0.000 1.036 174 I CA -0.206 61.002 61.300 -0.154 0.000 1.336 174 I CB 0.800 38.539 38.000 -0.435 0.000 1.407 174 I HN 0.835 nan 8.210 nan 0.000 0.497 175 L N 4.500 125.728 121.223 0.008 0.000 2.249 175 L HA 0.053 4.388 4.340 -0.008 0.000 0.207 175 L C 0.709 177.572 176.870 -0.011 0.000 1.090 175 L CA 0.573 55.414 54.840 0.001 0.000 0.802 175 L CB -0.082 41.985 42.059 0.013 0.000 0.947 175 L HN 0.801 nan 8.230 nan 0.000 0.453 176 S N -0.948 114.747 115.700 -0.008 0.000 2.558 176 S HA 0.737 5.202 4.470 -0.008 0.000 0.277 176 S C -1.168 173.422 174.600 -0.017 0.000 1.143 176 S CA -0.350 57.841 58.200 -0.015 0.000 0.865 176 S CB 2.148 65.345 63.200 -0.005 0.000 1.102 176 S HN 0.080 nan 8.310 nan 0.000 0.454 177 A N 1.969 124.769 122.820 -0.033 0.000 2.476 177 A HA 0.824 5.140 4.320 -0.008 0.000 0.280 177 A C -0.159 177.400 177.584 -0.042 0.000 1.081 177 A CA -0.159 51.851 52.037 -0.046 0.000 0.753 177 A CB 0.970 19.927 19.000 -0.072 0.000 1.248 177 A HN 1.869 nan 8.150 nan 0.000 0.424 178 T N -0.187 114.343 114.554 -0.039 0.000 2.930 178 T HA 0.772 5.117 4.350 -0.008 0.000 0.290 178 T C -0.767 173.912 174.700 -0.034 0.000 1.052 178 T CA -0.631 61.454 62.100 -0.026 0.000 1.017 178 T CB 1.692 70.554 68.868 -0.011 0.000 1.137 178 T HN 0.953 nan 8.240 nan 0.000 0.511 179 Q N 0.787 120.583 119.800 -0.007 0.000 2.337 179 Q HA 0.530 4.865 4.340 -0.008 0.000 0.260 179 Q C -1.518 174.502 176.000 0.032 0.000 0.982 179 Q CA -0.860 54.954 55.803 0.017 0.000 0.734 179 Q CB 1.410 30.194 28.738 0.076 0.000 1.272 179 Q HN 0.620 nan 8.270 nan 0.000 0.461 180 T N 2.001 116.575 114.554 0.034 0.000 2.792 180 T HA 0.365 4.710 4.350 -0.008 0.000 0.280 180 T C -0.407 174.322 174.700 0.050 0.000 0.990 180 T CA -0.724 61.398 62.100 0.036 0.000 0.960 180 T CB 1.514 70.399 68.868 0.028 0.000 0.939 180 T HN 0.547 nan 8.240 nan 0.000 0.439 181 R N 2.772 123.301 120.500 0.047 0.000 2.484 181 R HA 0.093 4.428 4.340 -0.008 0.000 0.293 181 R C -0.449 175.881 176.300 0.049 0.000 1.023 181 R CA 0.394 56.525 56.100 0.052 0.000 1.037 181 R CB 0.324 30.651 30.300 0.045 0.000 0.951 181 R HN 0.616 nan 8.270 nan 0.000 0.418 182 Q N 3.113 122.946 119.800 0.056 0.000 2.340 182 Q HA 0.369 4.704 4.340 -0.008 0.000 0.268 182 Q C -1.226 174.792 176.000 0.031 0.000 1.031 182 Q CA -0.981 54.850 55.803 0.047 0.000 0.804 182 Q CB 2.829 31.604 28.738 0.060 0.000 1.286 182 Q HN 0.386 nan 8.270 nan 0.000 0.448 183 V N 2.147 122.065 119.914 0.006 0.000 2.483 183 V HA 0.469 4.584 4.120 -0.008 0.000 0.295 183 V C -0.518 175.511 176.094 -0.107 0.000 1.035 183 V CA -0.685 61.580 62.300 -0.059 0.000 0.896 183 V CB 1.720 33.524 31.823 -0.031 0.000 0.986 183 V HN 0.738 nan 8.190 nan 0.000 0.447 184 Q N 2.012 121.639 119.800 -0.287 0.000 2.315 184 Q HA 0.508 4.843 4.340 -0.008 0.000 0.273 184 Q C -1.618 173.957 176.000 -0.709 0.000 1.053 184 Q CA -0.600 54.983 55.803 -0.367 0.000 0.817 184 Q CB 2.121 30.694 28.738 -0.275 0.000 1.326 184 Q HN 0.877 nan 8.270 nan 0.000 0.423 185 H N 2.503 121.266 119.070 -0.512 0.000 2.689 185 H HA 0.326 4.877 4.556 -0.008 0.000 0.346 185 H C -1.416 173.655 175.328 -0.428 0.000 1.037 185 H CA -0.510 55.291 56.048 -0.412 0.000 1.234 185 H CB 1.155 30.791 29.762 -0.210 0.000 1.572 185 H HN 0.557 nan 8.280 nan 0.000 0.524 186 Y N 0.941 121.312 120.300 0.118 0.000 2.331 186 Y HA 0.047 4.592 4.550 -0.008 0.000 0.334 186 Y C 1.489 177.429 175.900 0.066 0.000 0.960 186 Y CA -1.022 57.136 58.100 0.096 0.000 1.130 186 Y CB 1.810 40.342 38.460 0.121 0.000 1.164 186 Y HN 0.610 nan 8.280 nan 0.000 0.458 187 S N -0.907 114.913 115.700 0.200 0.000 2.500 187 S HA -0.197 4.268 4.470 -0.008 0.000 0.239 187 S C 1.758 176.419 174.600 0.101 0.000 0.989 187 S CA 0.881 59.151 58.200 0.117 0.000 0.951 187 S CB -1.098 62.151 63.200 0.081 0.000 0.759 187 S HN 0.891 nan 8.310 nan 0.000 0.523 188 C N -0.016 119.355 119.300 0.118 0.000 2.419 188 C HA 0.265 4.720 4.460 -0.008 0.000 0.281 188 C C 1.045 176.084 174.990 0.081 0.000 1.336 188 C CA -1.129 57.937 59.018 0.079 0.000 1.770 188 C CB -2.031 25.745 27.740 0.059 0.000 1.929 188 C HN 0.620 nan 8.230 nan 0.000 0.509 189 C N 1.613 120.978 119.300 0.108 0.000 2.442 189 C HA 0.417 4.872 4.460 -0.008 0.000 0.335 189 C C -0.938 174.064 174.990 0.019 0.000 1.134 189 C CA -0.689 58.380 59.018 0.084 0.000 1.344 189 C CB 1.273 29.119 27.740 0.177 0.000 1.956 189 C HN 0.367 nan 8.230 nan 0.000 0.438 190 P HA -0.111 nan 4.420 nan 0.000 0.223 190 P C 0.347 177.633 177.300 -0.023 0.000 1.144 190 P CA 1.535 64.654 63.100 0.031 0.000 0.783 190 P CB 0.299 32.041 31.700 0.071 0.000 0.771 191 E N 1.104 121.179 120.200 -0.209 0.000 2.222 191 E HA 0.417 4.763 4.350 -0.008 0.000 0.272 191 E C -2.723 173.370 176.600 -0.845 0.000 0.982 191 E CA -2.869 53.203 56.400 -0.546 0.000 0.842 191 E CB 0.823 30.250 29.700 -0.455 0.000 1.144 191 E HN 0.073 nan 8.360 nan 0.000 0.397 192 P HA 0.304 nan 4.420 nan 0.000 0.281 192 P C -1.302 175.475 177.300 -0.872 0.000 1.264 192 P CA -0.574 61.956 63.100 -0.950 0.000 0.824 192 P CB 0.468 31.682 31.700 -0.811 0.000 1.092 193 Y N 0.191 120.260 120.300 -0.384 0.000 2.338 193 Y HA 0.473 5.018 4.550 -0.008 0.000 0.333 193 Y C 0.412 176.234 175.900 -0.129 0.000 0.968 193 Y CA -0.662 57.324 58.100 -0.189 0.000 1.123 193 Y CB 1.389 39.786 38.460 -0.104 0.000 1.165 193 Y HN 0.115 nan 8.280 nan 0.000 0.452 194 I N 3.904 124.552 120.570 0.130 0.000 2.441 194 I HA 0.508 4.673 4.170 -0.008 0.000 0.295 194 I C -0.927 175.298 176.117 0.179 0.000 0.994 194 I CA -0.688 60.673 61.300 0.102 0.000 1.144 194 I CB 1.977 40.016 38.000 0.065 0.000 1.314 194 I HN 0.658 nan 8.210 nan 0.000 0.445 195 D N 3.642 124.133 120.400 0.153 0.000 2.596 195 D HA 0.564 5.200 4.640 -0.008 0.000 0.262 195 D C -1.413 174.957 176.300 0.116 0.000 1.210 195 D CA -0.617 53.477 54.000 0.156 0.000 0.873 195 D CB 2.064 42.986 40.800 0.203 0.000 1.408 195 D HN 0.127 nan 8.370 nan 0.000 0.441 196 V N 1.199 121.188 119.914 0.125 0.000 2.357 196 V HA 0.413 4.528 4.120 -0.008 0.000 0.284 196 V C -0.571 175.610 176.094 0.146 0.000 1.018 196 V CA -0.821 61.559 62.300 0.133 0.000 0.841 196 V CB 1.085 32.999 31.823 0.153 0.000 0.991 196 V HN 0.605 nan 8.190 nan 0.000 0.437 197 N N 4.284 123.036 118.700 0.087 0.000 2.406 197 N HA 0.259 4.994 4.740 -0.008 0.000 0.251 197 N C -0.800 174.711 175.510 0.002 0.000 1.069 197 N CA -0.347 52.731 53.050 0.047 0.000 0.947 197 N CB 1.126 39.636 38.487 0.038 0.000 1.111 197 N HN 0.567 nan 8.380 nan 0.000 0.497 198 L N 5.480 126.671 121.223 -0.053 0.000 2.268 198 L HA 0.414 4.750 4.340 -0.008 0.000 0.289 198 L C -1.145 175.641 176.870 -0.140 0.000 1.064 198 L CA -0.397 54.328 54.840 -0.193 0.000 0.824 198 L CB 0.609 42.404 42.059 -0.439 0.000 1.202 198 L HN 0.242 nan 8.230 nan 0.000 0.433 199 V N 6.139 126.003 119.914 -0.083 0.000 2.384 199 V HA 0.512 4.627 4.120 -0.008 0.000 0.287 199 V C -0.285 175.803 176.094 -0.010 0.000 1.020 199 V CA -0.651 61.636 62.300 -0.023 0.000 0.850 199 V CB 1.603 33.427 31.823 0.001 0.000 0.987 199 V HN 0.467 nan 8.190 nan 0.000 0.436 200 V N 4.740 124.684 119.914 0.049 0.000 2.487 200 V HA 0.501 4.616 4.120 -0.008 0.000 0.298 200 V C -0.138 176.088 176.094 0.219 0.000 1.028 200 V CA -0.911 61.448 62.300 0.098 0.000 0.860 200 V CB 1.851 33.719 31.823 0.074 0.000 0.991 200 V HN 0.845 nan 8.190 nan 0.000 0.427 201 K N 5.243 125.743 120.400 0.166 0.000 2.235 201 K HA 0.744 5.059 4.320 -0.008 0.000 0.266 201 K C -1.301 175.427 176.600 0.212 0.000 0.980 201 K CA -0.422 55.945 56.287 0.133 0.000 0.849 201 K CB 1.213 33.735 32.500 0.036 0.000 1.098 201 K HN 0.653 nan 8.250 nan 0.000 0.445 202 F N 1.213 121.158 119.950 -0.009 0.000 2.685 202 F HA 0.632 5.154 4.527 -0.008 0.000 0.315 202 F C -1.143 174.684 175.800 0.045 0.000 1.126 202 F CA -1.258 56.749 58.000 0.011 0.000 0.950 202 F CB 1.102 40.116 39.000 0.023 0.000 1.360 202 F HN 0.522 nan 8.300 nan 0.000 0.469 203 R N -0.074 120.559 120.500 0.222 0.000 2.795 203 R HA 0.481 4.817 4.340 -0.008 0.000 0.268 203 R C -1.596 174.921 176.300 0.361 0.000 1.041 203 R CA -1.052 55.136 56.100 0.147 0.000 0.927 203 R CB 1.580 31.909 30.300 0.049 0.000 1.235 203 R HN 0.780 nan 8.270 nan 0.000 0.463 204 E N 1.734 122.106 120.200 0.287 0.000 2.351 204 E HA 0.001 4.346 4.350 -0.008 0.000 0.266 204 E C -0.030 176.613 176.600 0.073 0.000 1.031 204 E CA -0.121 56.390 56.400 0.184 0.000 0.911 204 E CB 0.681 30.449 29.700 0.115 0.000 0.986 204 E HN 0.392 nan 8.360 nan 0.000 0.446 205 R N 0.000 120.508 120.500 0.014 0.000 2.786 205 R HA 0.000 4.335 4.340 -0.008 0.000 0.208 205 R CA 0.000 56.101 56.100 0.002 0.000 0.921 205 R CB 0.000 30.270 30.300 -0.051 0.000 0.687 205 R HN 0.000 nan 8.270 nan 0.000 0.535