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 2w8e_1_E DATA FIRST_RESID 1 DATA SEQUENCE QANLMRLKSD LRNRSPMYPG 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 0.000 175.973 176.000 -0.044 0.000 1.003 1 Q CA 0.000 55.782 55.803 -0.034 0.000 1.022 1 Q CB 0.000 28.721 28.738 -0.029 0.000 1.108 2 A N 0.502 123.304 122.820 -0.030 0.000 2.208 2 A HA 0.208 4.528 4.320 -0.000 0.000 0.209 2 A C 1.295 178.865 177.584 -0.024 0.000 1.161 2 A CA 1.570 53.593 52.037 -0.024 0.000 0.782 2 A CB 0.054 19.046 19.000 -0.013 0.000 0.816 2 A HN 0.303 nan 8.150 nan 0.000 0.477 3 N N -3.212 115.471 118.700 -0.029 0.000 2.476 3 N HA -0.087 4.653 4.740 -0.000 0.000 0.316 3 N C 0.910 176.399 175.510 -0.034 0.000 0.663 3 N CA 0.588 53.641 53.050 0.006 0.000 0.597 3 N CB -0.562 37.938 38.487 0.022 0.000 2.414 3 N HN 0.175 nan 8.380 nan 0.000 1.255 4 L N 2.085 123.245 121.223 -0.105 0.000 2.046 4 L HA 0.161 4.501 4.340 -0.000 0.000 0.208 4 L C 2.081 178.779 176.870 -0.287 0.000 1.077 4 L CA 1.712 56.403 54.840 -0.248 0.000 0.747 4 L CB -0.566 41.371 42.059 -0.202 0.000 0.896 4 L HN 0.248 nan 8.230 nan 0.000 0.432 5 M N -1.177 118.319 119.600 -0.173 0.000 2.108 5 M HA -0.250 4.230 4.480 -0.000 0.000 0.261 5 M C 2.446 178.660 176.300 -0.143 0.000 1.066 5 M CA 1.753 56.962 55.300 -0.152 0.000 1.107 5 M CB -0.300 32.245 32.600 -0.091 0.000 1.356 5 M HN 0.200 nan 8.290 nan 0.000 0.406 6 R N -0.086 120.361 120.500 -0.087 0.000 2.073 6 R HA -0.155 4.185 4.340 -0.000 0.000 0.234 6 R C 2.133 178.389 176.300 -0.073 0.000 1.134 6 R CA 1.237 57.328 56.100 -0.016 0.000 0.952 6 R CB -0.546 29.808 30.300 0.089 0.000 0.850 6 R HN 0.226 nan 8.270 nan 0.000 0.433 7 L N 1.668 122.731 121.223 -0.266 0.000 2.012 7 L HA -0.212 4.128 4.340 -0.000 0.000 0.210 7 L C 1.698 178.190 176.870 -0.630 0.000 1.073 7 L CA 1.908 56.286 54.840 -0.770 0.000 0.748 7 L CB -0.285 41.095 42.059 -1.131 0.000 0.891 7 L HN 0.007 nan 8.230 nan 0.000 0.431 8 K N -1.359 118.699 120.400 -0.571 0.000 2.097 8 K HA -0.126 4.194 4.320 -0.000 0.000 0.205 8 K C 2.338 178.791 176.600 -0.244 0.000 1.050 8 K CA 1.326 57.330 56.287 -0.471 0.000 0.938 8 K CB -0.279 31.944 32.500 -0.462 0.000 0.718 8 K HN 0.390 nan 8.250 nan 0.000 0.442 9 S N 1.315 116.904 115.700 -0.186 0.000 2.355 9 S HA -0.170 4.300 4.470 -0.000 0.000 0.222 9 S C 1.435 175.993 174.600 -0.070 0.000 1.031 9 S CA 1.639 59.781 58.200 -0.098 0.000 0.993 9 S CB -0.243 62.916 63.200 -0.068 0.000 0.859 9 S HN 0.178 nan 8.310 nan 0.000 0.453 10 D N 1.349 121.703 120.400 -0.077 0.000 2.104 10 D HA -0.061 4.579 4.640 -0.000 0.000 0.194 10 D C 1.966 178.242 176.300 -0.039 0.000 0.994 10 D CA 1.073 55.057 54.000 -0.028 0.000 0.830 10 D CB -0.501 40.319 40.800 0.032 0.000 0.959 10 D HN 0.385 nan 8.370 nan 0.000 0.452 11 L N -0.264 120.896 121.223 -0.105 0.000 2.141 11 L HA -0.058 4.282 4.340 -0.000 0.000 0.209 11 L C 2.256 179.131 176.870 0.008 0.000 1.094 11 L CA 1.148 55.964 54.840 -0.040 0.000 0.763 11 L CB 0.000 42.023 42.059 -0.060 0.000 0.908 11 L HN -0.046 nan 8.230 nan 0.000 0.437 12 R N -1.568 118.923 120.500 -0.015 0.000 2.342 12 R HA 0.107 4.447 4.340 -0.000 0.000 0.204 12 R C 1.189 177.498 176.300 0.015 0.000 0.882 12 R CA -0.010 56.099 56.100 0.016 0.000 1.041 12 R CB 0.225 30.528 30.300 0.006 0.000 1.188 12 R HN 0.188 nan 8.270 nan 0.000 0.598 13 N N 0.667 119.367 118.700 -0.002 0.000 2.322 13 N HA 0.068 4.807 4.740 -0.000 0.000 0.194 13 N C 0.947 176.466 175.510 0.014 0.000 1.126 13 N CA 0.415 53.468 53.050 0.004 0.000 0.845 13 N CB 0.364 38.846 38.487 -0.008 0.000 0.976 13 N HN 0.164 nan 8.380 nan 0.000 0.475 14 R N -0.829 119.685 120.500 0.022 0.000 2.164 14 R HA 0.210 4.550 4.340 -0.000 0.000 0.198 14 R C 0.571 176.892 176.300 0.035 0.000 1.028 14 R CA 0.263 56.380 56.100 0.028 0.000 1.083 14 R CB 0.295 30.614 30.300 0.032 0.000 1.026 14 R HN 0.057 nan 8.270 nan 0.000 0.514 15 S N 0.797 116.524 115.700 0.044 0.000 2.638 15 S HA 0.540 5.010 4.470 -0.000 0.000 0.302 15 S C -2.547 172.086 174.600 0.055 0.000 1.096 15 S CA -1.494 56.736 58.200 0.049 0.000 0.953 15 S CB 1.577 64.812 63.200 0.058 0.000 1.107 15 S HN -0.175 nan 8.310 nan 0.000 0.503 16 P HA 0.146 nan 4.420 nan 0.000 0.270 16 P C -0.180 177.171 177.300 0.085 0.000 1.227 16 P CA -0.332 62.803 63.100 0.058 0.000 0.788 16 P CB 0.224 31.951 31.700 0.045 0.000 0.926 17 M N 1.423 121.082 119.600 0.099 0.000 2.245 17 M HA 0.072 4.552 4.480 -0.000 0.000 0.330 17 M C -0.230 176.167 176.300 0.162 0.000 1.098 17 M CA -0.403 54.988 55.300 0.152 0.000 1.172 17 M CB 0.103 32.805 32.600 0.170 0.000 1.467 17 M HN 0.286 nan 8.290 nan 0.000 0.454 18 Y N 6.441 126.785 120.300 0.074 0.000 2.881 18 Y HA 0.043 4.592 4.550 -0.000 0.000 0.335 18 Y C -1.732 174.158 175.900 -0.016 0.000 1.263 18 Y CA -0.948 57.154 58.100 0.004 0.000 1.572 18 Y CB 0.172 38.629 38.460 -0.005 0.000 1.237 18 Y HN 0.447 nan 8.280 nan 0.000 0.568 19 P HA 0.217 nan 4.420 nan 0.000 0.257 19 P C 0.179 177.133 177.300 -0.577 0.000 1.325 19 P CA 0.990 63.862 63.100 -0.380 0.000 0.850 19 P CB -0.090 31.460 31.700 -0.250 0.000 1.324 20 G N 1.496 109.438 108.800 -1.430 0.000 2.746 20 G HA2 -0.110 3.849 3.960 -0.000 0.000 0.685 20 G HA3 -0.110 3.849 3.960 -0.000 0.000 0.685 20 G C -3.145 171.156 174.900 -0.999 0.000 1.350 20 G CA -0.825 43.468 45.100 -1.346 0.000 0.837 20 G HN 0.087 nan 8.290 nan 0.000 0.564 21 P HA 0.490 nan 4.420 nan 0.000 0.274 21 P C 0.309 177.531 177.300 -0.129 0.000 1.246 21 P CA 0.497 63.395 63.100 -0.335 0.000 0.795 21 P CB 1.306 32.791 31.700 -0.357 0.000 1.006 22 T N -3.235 111.285 114.554 -0.056 0.000 2.864 22 T HA 0.308 4.658 4.350 -0.000 0.000 0.289 22 T C 1.066 175.783 174.700 0.028 0.000 1.082 22 T CA -0.873 61.241 62.100 0.023 0.000 1.009 22 T CB 1.558 70.425 68.868 -0.001 0.000 1.234 22 T HN 0.347 nan 8.240 nan 0.000 0.526 23 K N -0.102 120.328 120.400 0.050 0.000 2.152 23 K HA -0.165 4.155 4.320 -0.000 0.000 0.206 23 K C 0.857 177.443 176.600 -0.024 0.000 1.048 23 K CA 1.845 58.151 56.287 0.032 0.000 0.933 23 K CB -0.269 32.251 32.500 0.034 0.000 0.721 23 K HN 0.541 nan 8.250 nan 0.000 0.447 24 D N 0.506 120.894 120.400 -0.020 0.000 2.323 24 D HA -0.029 4.611 4.640 -0.000 0.000 0.209 24 D C -0.183 176.103 176.300 -0.023 0.000 0.973 24 D CA 0.800 54.782 54.000 -0.030 0.000 0.874 24 D CB 0.313 41.100 40.800 -0.023 0.000 0.930 24 D HN 0.203 nan 8.370 nan 0.000 0.521 25 D N 1.133 121.522 120.400 -0.017 0.000 2.656 25 D HA 0.155 4.795 4.640 -0.000 0.000 0.303 25 D C -2.444 173.847 176.300 -0.016 0.000 1.199 25 D CA -1.071 52.923 54.000 -0.009 0.000 0.797 25 D CB 2.114 42.917 40.800 0.006 0.000 1.170 25 D HN 0.112 nan 8.370 nan 0.000 0.509 26 P HA 0.275 nan 4.420 nan 0.000 0.274 26 P C -0.410 176.878 177.300 -0.020 0.000 1.256 26 P CA -0.672 62.419 63.100 -0.015 0.000 0.795 26 P CB 1.626 33.335 31.700 0.015 0.000 1.038 27 L N 0.310 121.516 121.223 -0.028 0.000 2.422 27 L HA 0.449 4.789 4.340 -0.000 0.000 0.264 27 L C -0.449 176.441 176.870 0.034 0.000 0.984 27 L CA -0.156 54.679 54.840 -0.008 0.000 0.819 27 L CB 2.069 44.084 42.059 -0.073 0.000 1.330 27 L HN 0.275 nan 8.230 nan 0.000 0.410 28 T N 3.104 117.700 114.554 0.070 0.000 2.767 28 T HA 0.613 4.963 4.350 -0.000 0.000 0.284 28 T C -0.659 174.128 174.700 0.145 0.000 0.973 28 T CA -0.343 61.809 62.100 0.087 0.000 0.996 28 T CB 1.192 70.101 68.868 0.068 0.000 0.927 28 T HN 0.287 nan 8.240 nan 0.000 0.456 29 V N 4.231 124.227 119.914 0.136 0.000 2.370 29 V HA 0.379 4.498 4.120 -0.000 0.000 0.283 29 V C 0.460 176.630 176.094 0.127 0.000 1.023 29 V CA -0.741 61.669 62.300 0.182 0.000 0.857 29 V CB 1.591 33.493 31.823 0.133 0.000 0.985 29 V HN 0.937 nan 8.190 nan 0.000 0.443 30 T N 6.430 121.062 114.554 0.130 0.000 2.845 30 T HA 0.631 4.981 4.350 -0.000 0.000 0.288 30 T C -0.614 174.103 174.700 0.029 0.000 0.980 30 T CA -0.233 61.905 62.100 0.063 0.000 1.071 30 T CB 1.273 70.166 68.868 0.043 0.000 0.941 30 T HN 0.301 nan 8.240 nan 0.000 0.487 31 L N 2.615 123.820 121.223 -0.031 0.000 2.386 31 L HA 0.816 5.156 4.340 -0.000 0.000 0.271 31 L C -0.044 176.702 176.870 -0.205 0.000 0.993 31 L CA -0.012 54.741 54.840 -0.145 0.000 0.819 31 L CB 1.736 43.722 42.059 -0.122 0.000 1.294 31 L HN 0.836 nan 8.230 nan 0.000 0.414 32 G N 2.848 111.424 108.800 -0.372 0.000 2.746 32 G HA2 0.593 4.553 3.960 -0.000 0.000 0.297 32 G HA3 0.593 4.553 3.960 -0.000 0.000 0.297 32 G C -1.935 172.632 174.900 -0.554 0.000 1.426 32 G CA -0.362 44.551 45.100 -0.313 0.000 0.989 32 G HN 0.232 nan 8.290 nan 0.000 0.520 33 F N 0.616 120.459 119.950 -0.177 0.000 2.469 33 F HA 0.558 5.085 4.527 -0.000 0.000 0.332 33 F C 0.538 176.218 175.800 -0.200 0.000 1.103 33 F CA -0.602 57.260 58.000 -0.230 0.000 0.979 33 F CB 2.964 41.745 39.000 -0.365 0.000 1.137 33 F HN 0.227 nan 8.300 nan 0.000 0.463 34 T N 4.858 119.331 114.554 -0.135 0.000 2.821 34 T HA 0.339 4.689 4.350 -0.000 0.000 0.307 34 T C -0.748 173.833 174.700 -0.198 0.000 1.034 34 T CA -0.398 61.522 62.100 -0.299 0.000 0.953 34 T CB 0.582 68.931 68.868 -0.863 0.000 0.968 34 T HN 0.290 nan 8.240 nan 0.000 0.462 35 L N 4.119 125.333 121.223 -0.015 0.000 2.313 35 L HA 0.329 4.669 4.340 -0.000 0.000 0.282 35 L C 1.098 178.082 176.870 0.190 0.000 1.092 35 L CA 0.489 55.403 54.840 0.123 0.000 0.831 35 L CB 0.757 42.900 42.059 0.140 0.000 1.159 35 L HN 0.635 nan 8.230 nan 0.000 0.442 36 Q N 1.884 121.744 119.800 0.099 0.000 2.349 36 Q HA 0.201 4.541 4.340 -0.000 0.000 0.209 36 Q C -0.483 175.351 176.000 -0.275 0.000 0.920 36 Q CA 0.364 56.147 55.803 -0.035 0.000 0.901 36 Q CB 0.809 29.520 28.738 -0.047 0.000 1.021 36 Q HN 0.672 nan 8.270 nan 0.000 0.519 37 D N -0.826 119.513 120.400 -0.102 0.000 2.787 37 D HA 0.236 4.876 4.640 -0.000 0.000 0.215 37 D C -1.585 174.787 176.300 0.119 0.000 1.246 37 D CA -0.366 53.539 54.000 -0.158 0.000 0.798 37 D CB 1.459 42.196 40.800 -0.106 0.000 1.649 37 D HN -0.048 nan 8.370 nan 0.000 0.507 38 I N 3.970 124.676 120.570 0.226 0.000 2.281 38 I HA 0.133 4.303 4.170 -0.000 0.000 0.293 38 I C 1.382 177.612 176.117 0.189 0.000 1.085 38 I CA -0.480 60.882 61.300 0.102 0.000 1.257 38 I CB 1.247 39.165 38.000 -0.136 0.000 1.430 38 I HN 0.272 nan 8.210 nan 0.000 0.489 39 V N 4.873 124.857 119.914 0.117 0.000 2.535 39 V HA 0.022 4.142 4.120 -0.000 0.000 0.246 39 V C 0.814 177.016 176.094 0.180 0.000 1.045 39 V CA 1.155 63.535 62.300 0.134 0.000 1.058 39 V CB -0.450 31.410 31.823 0.062 0.000 0.689 39 V HN 0.696 nan 8.190 nan 0.000 0.461 40 K N -0.421 120.054 120.400 0.125 0.000 2.542 40 K HA 0.585 4.905 4.320 -0.000 0.000 0.259 40 K C -2.128 174.482 176.600 0.016 0.000 0.932 40 K CA -0.405 55.953 56.287 0.118 0.000 0.820 40 K CB 2.894 35.435 32.500 0.069 0.000 1.345 40 K HN -0.069 nan 8.250 nan 0.000 0.432 41 V N 2.398 122.339 119.914 0.045 0.000 2.604 41 V HA 0.345 4.465 4.120 -0.000 0.000 0.305 41 V C -1.131 174.976 176.094 0.022 0.000 1.043 41 V CA -0.682 61.605 62.300 -0.022 0.000 0.888 41 V CB 1.841 33.636 31.823 -0.047 0.000 0.995 41 V HN 0.755 nan 8.190 nan 0.000 0.429 42 D N 2.288 122.679 120.400 -0.015 0.000 2.454 42 D HA 0.241 4.881 4.640 -0.000 0.000 0.247 42 D C 0.918 177.209 176.300 -0.015 0.000 1.129 42 D CA -0.093 53.904 54.000 -0.005 0.000 0.877 42 D CB 1.986 42.777 40.800 -0.015 0.000 1.082 42 D HN 0.555 nan 8.370 nan 0.000 0.537 43 S N 1.300 117.002 115.700 0.003 0.000 2.562 43 S HA -0.097 4.373 4.470 -0.000 0.000 0.221 43 S C 1.654 176.250 174.600 -0.007 0.000 0.975 43 S CA 0.711 58.909 58.200 -0.003 0.000 0.918 43 S CB -0.050 63.156 63.200 0.010 0.000 0.772 43 S HN 0.317 nan 8.310 nan 0.000 0.531 44 S N 1.637 117.335 115.700 -0.004 0.000 2.446 44 S HA -0.032 4.438 4.470 -0.000 0.000 0.225 44 S C 1.724 176.317 174.600 -0.012 0.000 1.016 44 S CA 0.871 59.067 58.200 -0.006 0.000 0.943 44 S CB -0.778 62.422 63.200 -0.001 0.000 0.786 44 S HN 0.729 nan 8.310 nan 0.000 0.508 45 T N -2.046 112.496 114.554 -0.019 0.000 3.040 45 T HA 0.280 4.630 4.350 -0.000 0.000 0.266 45 T C 0.101 174.776 174.700 -0.042 0.000 1.005 45 T CA -0.194 61.890 62.100 -0.026 0.000 0.906 45 T CB -0.463 68.390 68.868 -0.025 0.000 1.082 45 T HN 0.223 nan 8.240 nan 0.000 0.531 46 N N 2.284 120.953 118.700 -0.051 0.000 2.696 46 N HA -0.131 4.609 4.740 -0.000 0.000 0.256 46 N C -0.956 174.477 175.510 -0.128 0.000 1.031 46 N CA 0.873 53.877 53.050 -0.078 0.000 0.730 46 N CB -1.280 37.170 38.487 -0.062 0.000 0.894 46 N HN 0.763 nan 8.380 nan 0.000 0.544 47 E N -0.641 119.478 120.200 -0.136 0.000 2.222 47 E HA 0.664 5.014 4.350 -0.000 0.000 0.267 47 E C -0.548 175.917 176.600 -0.226 0.000 0.884 47 E CA -0.878 55.406 56.400 -0.193 0.000 0.764 47 E CB 2.291 31.928 29.700 -0.105 0.000 1.169 47 E HN -0.033 nan 8.360 nan 0.000 0.413 48 V N 2.258 121.936 119.914 -0.392 0.000 2.735 48 V HA 0.294 4.413 4.120 -0.000 0.000 0.310 48 V C -1.061 174.959 176.094 -0.124 0.000 1.061 48 V CA -0.962 61.158 62.300 -0.299 0.000 0.913 48 V CB 2.202 33.796 31.823 -0.381 0.000 1.005 48 V HN 0.636 nan 8.190 nan 0.000 0.428 49 D N 3.900 124.295 120.400 -0.009 0.000 2.303 49 D HA 0.638 5.278 4.640 -0.000 0.000 0.236 49 D C -0.582 175.789 176.300 0.119 0.000 1.068 49 D CA -0.022 54.031 54.000 0.089 0.000 0.830 49 D CB 1.633 42.463 40.800 0.049 0.000 1.109 49 D HN 0.305 nan 8.370 nan 0.000 0.496 50 L N 1.407 122.754 121.223 0.206 0.000 2.334 50 L HA 0.626 4.966 4.340 -0.000 0.000 0.276 50 L C -0.440 176.504 176.870 0.124 0.000 1.014 50 L CA -1.208 53.753 54.840 0.202 0.000 0.815 50 L CB 1.941 44.187 42.059 0.311 0.000 1.268 50 L HN -0.020 nan 8.230 nan 0.000 0.428 51 V N 2.871 122.835 119.914 0.083 0.000 2.409 51 V HA 0.514 4.634 4.120 -0.000 0.000 0.291 51 V C -0.979 175.131 176.094 0.027 0.000 1.020 51 V CA -0.476 61.797 62.300 -0.046 0.000 0.848 51 V CB 1.270 33.060 31.823 -0.055 0.000 0.990 51 V HN 0.669 nan 8.190 nan 0.000 0.430 52 Y N 3.779 124.097 120.300 0.029 0.000 2.655 52 Y HA 0.818 5.367 4.550 -0.000 0.000 0.336 52 Y C -1.129 174.797 175.900 0.042 0.000 1.154 52 Y CA -2.135 55.963 58.100 -0.005 0.000 1.055 52 Y CB 1.406 39.894 38.460 0.046 0.000 1.295 52 Y HN 0.628 nan 8.280 nan 0.000 0.465 53 Y N -0.749 119.670 120.300 0.198 0.000 2.429 53 Y HA 0.691 5.241 4.550 -0.000 0.000 0.342 53 Y C -0.626 175.331 175.900 0.095 0.000 1.004 53 Y CA -1.369 56.781 58.100 0.083 0.000 1.075 53 Y CB 2.102 40.537 38.460 -0.041 0.000 1.214 53 Y HN 0.806 nan 8.280 nan 0.000 0.455 54 E N 3.846 124.145 120.200 0.165 0.000 2.101 54 E HA 0.124 4.474 4.350 -0.000 0.000 0.260 54 E C -1.099 175.371 176.600 -0.216 0.000 0.897 54 E CA -0.690 55.564 56.400 -0.244 0.000 0.744 54 E CB 0.955 30.502 29.700 -0.256 0.000 1.140 54 E HN 0.863 nan 8.360 nan 0.000 0.419 55 Q N 3.618 123.304 119.800 -0.191 0.000 2.271 55 Q HA 0.032 4.372 4.340 -0.000 0.000 0.273 55 Q C -0.834 175.093 176.000 -0.122 0.000 1.051 55 Q CA 0.434 56.169 55.803 -0.112 0.000 0.901 55 Q CB 0.696 29.402 28.738 -0.054 0.000 1.174 55 Q HN 0.553 nan 8.270 nan 0.000 0.385 56 Q N 3.764 123.569 119.800 0.008 0.000 2.333 56 Q HA 0.552 4.892 4.340 -0.000 0.000 0.267 56 Q C -1.058 175.094 176.000 0.253 0.000 1.012 56 Q CA -0.579 55.333 55.803 0.182 0.000 0.824 56 Q CB 2.351 31.316 28.738 0.378 0.000 1.290 56 Q HN 0.472 nan 8.270 nan 0.000 0.449 57 R N 1.714 122.380 120.500 0.275 0.000 2.673 57 R HA 0.632 4.972 4.340 -0.000 0.000 0.281 57 R C -1.507 175.012 176.300 0.366 0.000 0.991 57 R CA -0.620 55.568 56.100 0.147 0.000 0.896 57 R CB 1.768 32.075 30.300 0.012 0.000 1.201 57 R HN 0.756 nan 8.270 nan 0.000 0.457 58 W N 0.698 122.014 121.300 0.026 0.000 2.923 58 W HA 0.577 5.237 4.660 -0.000 0.000 0.373 58 W C -1.914 174.592 176.519 -0.022 0.000 1.205 58 W CA -1.004 56.356 57.345 0.025 0.000 1.180 58 W CB 1.056 30.578 29.460 0.103 0.000 1.477 58 W HN 0.294 nan 8.180 nan 0.000 0.581 59 K N 1.689 122.162 120.400 0.123 0.000 2.513 59 K HA 0.596 4.916 4.320 -0.000 0.000 0.251 59 K C -1.932 174.659 176.600 -0.014 0.000 0.939 59 K CA -0.640 55.617 56.287 -0.050 0.000 0.793 59 K CB 1.651 34.107 32.500 -0.074 0.000 1.241 59 K HN 0.716 nan 8.250 nan 0.000 0.431 60 L N 4.130 125.296 121.223 -0.094 0.000 2.333 60 L HA 0.310 4.650 4.340 -0.000 0.000 0.280 60 L C 0.792 177.589 176.870 -0.120 0.000 1.004 60 L CA -0.975 53.760 54.840 -0.175 0.000 0.820 60 L CB 1.628 43.516 42.059 -0.285 0.000 1.247 60 L HN 0.700 nan 8.230 nan 0.000 0.416 61 N N 0.730 119.372 118.700 -0.096 0.000 2.192 61 N HA -0.178 4.562 4.740 -0.000 0.000 0.188 61 N C 1.755 177.257 175.510 -0.013 0.000 1.013 61 N CA 1.675 54.698 53.050 -0.046 0.000 0.863 61 N CB -0.050 38.424 38.487 -0.021 0.000 0.990 61 N HN 0.701 nan 8.380 nan 0.000 0.430 62 S N -0.463 115.222 115.700 -0.025 0.000 2.515 62 S HA 0.064 4.534 4.470 -0.000 0.000 0.231 62 S C 1.524 176.166 174.600 0.071 0.000 0.987 62 S CA 0.337 58.558 58.200 0.035 0.000 0.936 62 S CB -0.218 63.016 63.200 0.058 0.000 0.766 62 S HN 0.249 nan 8.310 nan 0.000 0.528 63 L N 0.474 121.729 121.223 0.053 0.000 2.667 63 L HA 0.378 4.718 4.340 -0.000 0.000 0.232 63 L C 0.470 177.482 176.870 0.237 0.000 1.138 63 L CA -0.169 54.759 54.840 0.147 0.000 0.921 63 L CB -0.220 41.891 42.059 0.086 0.000 1.180 63 L HN 0.274 nan 8.230 nan 0.000 0.487 64 M N 0.210 119.886 119.600 0.128 0.000 2.242 64 M HA 0.223 4.703 4.480 -0.000 0.000 0.344 64 M C -0.618 175.870 176.300 0.314 0.000 1.140 64 M CA 0.221 55.563 55.300 0.071 0.000 1.160 64 M CB 0.572 33.165 32.600 -0.011 0.000 1.491 64 M HN 0.119 nan 8.290 nan 0.000 0.459 65 W N 0.486 121.839 121.300 0.090 0.000 3.025 65 W HA 0.537 5.197 4.660 -0.000 0.000 0.343 65 W C -1.809 174.824 176.519 0.190 0.000 1.246 65 W CA -1.019 56.402 57.345 0.128 0.000 1.178 65 W CB 0.530 30.004 29.460 0.024 0.000 1.463 65 W HN 0.434 nan 8.180 nan 0.000 0.578 66 D N 2.007 122.652 120.400 0.409 0.000 2.359 66 D HA 0.349 4.989 4.640 -0.000 0.000 0.230 66 D C -1.521 175.025 176.300 0.410 0.000 1.118 66 D CA -2.569 51.575 54.000 0.241 0.000 0.844 66 D CB 1.939 42.852 40.800 0.190 0.000 1.059 66 D HN 0.048 nan 8.370 nan 0.000 0.493 67 P HA -0.121 nan 4.420 nan 0.000 0.218 67 P C 0.879 178.308 177.300 0.215 0.000 1.146 67 P CA 0.802 64.073 63.100 0.286 0.000 0.813 67 P CB 0.276 31.951 31.700 -0.042 0.000 0.778 68 N N -0.144 118.621 118.700 0.108 0.000 2.289 68 N HA -0.132 4.608 4.740 -0.000 0.000 0.184 68 N C 1.282 176.798 175.510 0.012 0.000 1.016 68 N CA 1.020 54.099 53.050 0.048 0.000 0.872 68 N CB -0.399 38.098 38.487 0.017 0.000 0.973 68 N HN 0.420 nan 8.380 nan 0.000 0.433 69 E N -0.600 119.603 120.200 0.005 0.000 2.481 69 E HA -0.038 4.312 4.350 -0.000 0.000 0.195 69 E C -0.183 176.081 176.600 -0.559 0.000 1.047 69 E CA 0.378 56.622 56.400 -0.260 0.000 0.867 69 E CB 0.123 29.612 29.700 -0.352 0.000 0.858 69 E HN 0.438 nan 8.360 nan 0.000 0.513 70 Y N -0.189 120.155 120.300 0.072 0.000 2.614 70 Y HA 0.303 4.852 4.550 -0.000 0.000 0.296 70 Y C 0.888 176.803 175.900 0.026 0.000 0.942 70 Y CA -0.410 57.700 58.100 0.018 0.000 1.111 70 Y CB 1.182 39.616 38.460 -0.044 0.000 1.182 70 Y HN 0.033 nan 8.280 nan 0.000 0.624 71 G N 1.295 110.147 108.800 0.087 0.000 2.225 71 G HA2 -0.389 3.571 3.960 -0.000 0.000 0.267 71 G HA3 -0.389 3.571 3.960 -0.000 0.000 0.267 71 G C 0.484 175.436 174.900 0.087 0.000 1.024 71 G CA 0.583 45.722 45.100 0.065 0.000 0.784 71 G HN 0.614 nan 8.290 nan 0.000 0.507 72 N N -2.154 116.613 118.700 0.112 0.000 2.753 72 N HA -0.192 4.548 4.740 -0.000 0.000 0.251 72 N C 0.624 176.222 175.510 0.147 0.000 1.097 72 N CA 1.503 54.614 53.050 0.102 0.000 0.786 72 N CB -1.384 37.133 38.487 0.050 0.000 1.137 72 N HN 0.758 nan 8.380 nan 0.000 0.566 73 I N 1.422 122.130 120.570 0.231 0.000 2.668 73 I HA -0.053 4.117 4.170 -0.000 0.000 0.285 73 I C 1.864 178.272 176.117 0.484 0.000 1.168 73 I CA 0.789 62.267 61.300 0.298 0.000 1.424 73 I CB 0.636 38.778 38.000 0.236 0.000 1.377 73 I HN 0.179 nan 8.210 nan 0.000 0.560 74 T N 0.153 114.917 114.554 0.352 0.000 3.001 74 T HA 0.257 4.607 4.350 -0.000 0.000 0.251 74 T C -0.179 174.793 174.700 0.453 0.000 1.040 74 T CA -0.144 62.127 62.100 0.286 0.000 0.985 74 T CB -0.234 68.685 68.868 0.085 0.000 1.011 74 T HN 0.742 nan 8.240 nan 0.000 0.509 75 D N 0.448 121.149 120.400 0.501 0.000 2.694 75 D HA 0.541 5.181 4.640 -0.000 0.000 0.260 75 D C -0.969 175.556 176.300 0.376 0.000 1.250 75 D CA -1.112 53.126 54.000 0.397 0.000 0.763 75 D CB 0.680 41.561 40.800 0.136 0.000 1.311 75 D HN 0.269 nan 8.370 nan 0.000 0.420 76 F N -2.476 117.566 119.950 0.154 0.000 2.686 76 F HA 0.819 5.346 4.527 -0.000 0.000 0.311 76 F C -1.380 174.432 175.800 0.020 0.000 1.128 76 F CA -1.312 56.711 58.000 0.039 0.000 0.946 76 F CB 1.338 40.305 39.000 -0.054 0.000 1.336 76 F HN 0.221 nan 8.300 nan 0.000 0.457 77 R N 0.807 121.420 120.500 0.188 0.000 2.407 77 R HA 0.746 5.086 4.340 -0.000 0.000 0.303 77 R C -0.832 175.604 176.300 0.227 0.000 0.981 77 R CA -0.572 55.585 56.100 0.095 0.000 0.905 77 R CB 1.687 32.029 30.300 0.070 0.000 1.099 77 R HN 0.898 nan 8.270 nan 0.000 0.459 78 T N 0.298 114.933 114.554 0.136 0.000 2.894 78 T HA 0.290 4.640 4.350 -0.000 0.000 0.309 78 T C -0.809 173.930 174.700 0.066 0.000 1.208 78 T CA -0.574 61.623 62.100 0.161 0.000 1.016 78 T CB 1.215 70.265 68.868 0.304 0.000 1.192 78 T HN 0.532 nan 8.240 nan 0.000 0.491 79 S N 2.122 117.853 115.700 0.052 0.000 2.558 79 S HA 0.254 4.724 4.470 -0.000 0.000 0.293 79 S C 1.705 176.293 174.600 -0.019 0.000 1.292 79 S CA 0.315 58.529 58.200 0.023 0.000 1.063 79 S CB 0.163 63.378 63.200 0.024 0.000 0.831 79 S HN 0.925 nan 8.310 nan 0.000 0.499 80 A N 4.834 127.603 122.820 -0.083 0.000 2.070 80 A HA 0.120 4.440 4.320 -0.000 0.000 0.220 80 A C 2.341 179.857 177.584 -0.113 0.000 1.159 80 A CA 1.655 53.558 52.037 -0.222 0.000 0.656 80 A CB -1.190 17.507 19.000 -0.505 0.000 0.800 80 A HN 1.315 nan 8.150 nan 0.000 0.453 81 A N -0.052 122.742 122.820 -0.045 0.000 2.067 81 A HA -0.117 4.203 4.320 -0.000 0.000 0.219 81 A C 1.480 179.076 177.584 0.021 0.000 1.158 81 A CA 1.563 53.594 52.037 -0.009 0.000 0.661 81 A CB -0.346 18.657 19.000 0.005 0.000 0.801 81 A HN 0.448 nan 8.150 nan 0.000 0.452 82 D N -0.310 120.108 120.400 0.030 0.000 2.347 82 D HA 0.110 4.750 4.640 -0.000 0.000 0.215 82 D C 0.791 177.151 176.300 0.100 0.000 0.976 82 D CA 0.755 54.792 54.000 0.061 0.000 0.884 82 D CB -0.042 40.799 40.800 0.068 0.000 0.915 82 D HN 0.736 nan 8.370 nan 0.000 0.526 83 I N -4.516 116.113 120.570 0.099 0.000 2.934 83 I HA 0.482 4.651 4.170 -0.000 0.000 0.306 83 I C -0.660 175.594 176.117 0.229 0.000 1.110 83 I CA -1.535 59.877 61.300 0.187 0.000 1.019 83 I CB 1.774 39.887 38.000 0.187 0.000 1.227 83 I HN -0.255 nan 8.210 nan 0.000 0.434 84 W N 4.254 125.661 121.300 0.179 0.000 2.210 84 W HA 0.502 5.162 4.660 -0.000 0.000 0.330 84 W C -0.247 176.338 176.519 0.111 0.000 1.334 84 W CA 0.744 58.191 57.345 0.171 0.000 1.227 84 W CB 0.873 30.534 29.460 0.336 0.000 1.178 84 W HN 0.786 nan 8.180 nan 0.000 0.560 85 T N 4.726 118.725 114.554 -0.926 0.000 2.906 85 T HA 0.581 4.931 4.350 -0.000 0.000 0.295 85 T C -2.650 170.941 174.700 -1.847 0.000 1.061 85 T CA -2.182 59.234 62.100 -1.140 0.000 1.000 85 T CB 1.784 70.343 68.868 -0.516 0.000 1.103 85 T HN 0.337 nan 8.240 nan 0.000 0.486 86 P HA 0.234 nan 4.420 nan 0.000 0.275 86 P C -0.344 176.729 177.300 -0.379 0.000 1.228 86 P CA -0.213 62.299 63.100 -0.979 0.000 0.786 86 P CB 0.601 31.945 31.700 -0.593 0.000 0.927 87 D N 2.596 122.939 120.400 -0.096 0.000 3.085 87 D HA 0.039 4.679 4.640 -0.000 0.000 0.243 87 D C 0.100 176.508 176.300 0.179 0.000 1.232 87 D CA -0.250 53.798 54.000 0.080 0.000 0.913 87 D CB -0.567 40.357 40.800 0.206 0.000 1.108 87 D HN 0.080 nan 8.370 nan 0.000 0.468 88 I N 0.979 121.624 120.570 0.125 0.000 2.517 88 I HA 0.143 4.313 4.170 -0.000 0.000 0.285 88 I C 0.730 176.991 176.117 0.239 0.000 1.106 88 I CA 0.231 61.645 61.300 0.190 0.000 1.402 88 I CB 0.308 38.394 38.000 0.144 0.000 1.399 88 I HN 0.083 nan 8.210 nan 0.000 0.535 89 T N 5.387 120.099 114.554 0.265 0.000 2.916 89 T HA 0.676 5.026 4.350 -0.000 0.000 0.298 89 T C -0.359 174.342 174.700 0.003 0.000 1.031 89 T CA -0.544 61.678 62.100 0.203 0.000 0.993 89 T CB 1.336 70.335 68.868 0.220 0.000 1.045 89 T HN 0.712 nan 8.240 nan 0.000 0.454 90 A N 3.794 126.505 122.820 -0.181 0.000 2.492 90 A HA 0.401 4.721 4.320 -0.000 0.000 0.254 90 A C 0.320 177.816 177.584 -0.147 0.000 1.091 90 A CA 0.004 51.649 52.037 -0.653 0.000 0.768 90 A CB -0.117 18.495 19.000 -0.647 0.000 1.028 90 A HN 0.909 nan 8.150 nan 0.000 0.498 91 Y N 1.532 121.734 120.300 -0.163 0.000 2.544 91 Y HA 0.024 4.574 4.550 -0.000 0.000 0.286 91 Y C 1.895 177.814 175.900 0.030 0.000 1.141 91 Y CA 0.788 58.919 58.100 0.052 0.000 1.299 91 Y CB -0.074 38.439 38.460 0.089 0.000 1.030 91 Y HN 0.727 nan 8.280 nan 0.000 0.543 92 S N -1.607 114.154 115.700 0.101 0.000 2.843 92 S HA 0.193 4.663 4.470 -0.000 0.000 0.249 92 S C 0.369 175.034 174.600 0.109 0.000 1.047 92 S CA -0.407 57.857 58.200 0.106 0.000 1.042 92 S CB -0.591 62.685 63.200 0.127 0.000 0.936 92 S HN 0.177 nan 8.310 nan 0.000 0.531 93 S N 1.719 117.456 115.700 0.061 0.000 2.566 93 S HA 0.226 4.696 4.470 -0.000 0.000 0.280 93 S C 1.015 175.650 174.600 0.058 0.000 1.343 93 S CA 0.519 58.765 58.200 0.077 0.000 1.036 93 S CB 0.653 63.872 63.200 0.031 0.000 0.866 93 S HN 0.689 nan 8.310 nan 0.000 0.526 94 T N -1.037 113.551 114.554 0.056 0.000 3.040 94 T HA 0.405 4.755 4.350 -0.000 0.000 0.266 94 T C 0.352 175.060 174.700 0.014 0.000 1.005 94 T CA -0.604 61.511 62.100 0.025 0.000 0.906 94 T CB 0.007 68.880 68.868 0.010 0.000 1.082 94 T HN 0.578 nan 8.240 nan 0.000 0.531 95 R N 1.245 121.758 120.500 0.021 0.000 2.739 95 R HA 0.539 4.879 4.340 -0.000 0.000 0.271 95 R C -3.265 173.040 176.300 0.007 0.000 1.010 95 R CA -2.037 54.069 56.100 0.010 0.000 0.897 95 R CB 0.527 30.836 30.300 0.016 0.000 1.236 95 R HN 0.061 nan 8.270 nan 0.000 0.466 96 P HA 0.049 nan 4.420 nan 0.000 0.265 96 P C -0.057 177.249 177.300 0.010 0.000 1.193 96 P CA -0.308 62.788 63.100 -0.007 0.000 0.765 96 P CB 0.413 32.105 31.700 -0.014 0.000 0.823 97 V N 3.956 123.882 119.914 0.020 0.000 2.694 97 V HA -0.088 4.032 4.120 -0.000 0.000 0.306 97 V C 0.804 176.902 176.094 0.007 0.000 1.054 97 V CA 0.608 62.926 62.300 0.030 0.000 1.161 97 V CB -0.135 31.725 31.823 0.062 0.000 0.916 97 V HN 0.512 nan 8.190 nan 0.000 0.490 98 Q N 3.223 123.017 119.800 -0.010 0.000 2.303 98 Q HA 0.419 4.759 4.340 -0.000 0.000 0.257 98 Q C -0.808 175.169 176.000 -0.038 0.000 0.941 98 Q CA -0.600 55.191 55.803 -0.020 0.000 0.931 98 Q CB 1.978 30.703 28.738 -0.022 0.000 1.215 98 Q HN 0.595 nan 8.270 nan 0.000 0.437 99 V N 5.122 125.022 119.914 -0.023 0.000 2.455 99 V HA 0.044 4.164 4.120 -0.000 0.000 0.273 99 V C 0.832 176.906 176.094 -0.033 0.000 1.045 99 V CA 0.333 62.617 62.300 -0.026 0.000 0.976 99 V CB 0.644 32.469 31.823 0.005 0.000 0.993 99 V HN 0.791 nan 8.190 nan 0.000 0.475 100 L N 3.973 125.165 121.223 -0.051 0.000 2.664 100 L HA 0.240 4.580 4.340 -0.000 0.000 0.233 100 L C 0.814 177.659 176.870 -0.042 0.000 1.113 100 L CA 0.185 54.996 54.840 -0.048 0.000 0.896 100 L CB 0.438 42.460 42.059 -0.062 0.000 1.163 100 L HN 0.767 nan 8.230 nan 0.000 0.497 101 S N -1.409 114.265 115.700 -0.043 0.000 2.599 101 S HA 0.686 5.156 4.470 -0.000 0.000 0.294 101 S C -2.800 171.794 174.600 -0.009 0.000 1.094 101 S CA -1.546 56.628 58.200 -0.043 0.000 0.931 101 S CB 1.559 64.709 63.200 -0.084 0.000 1.093 101 S HN -0.232 nan 8.310 nan 0.000 0.488 102 P HA 0.169 nan 4.420 nan 0.000 0.265 102 P C -0.793 176.568 177.300 0.101 0.000 1.193 102 P CA -0.044 63.080 63.100 0.039 0.000 0.765 102 P CB 0.206 31.922 31.700 0.028 0.000 0.823 103 Q N 2.985 122.870 119.800 0.141 0.000 2.678 103 Q HA 0.323 4.663 4.340 -0.000 0.000 0.222 103 Q C -0.185 175.941 176.000 0.211 0.000 1.281 103 Q CA 0.349 56.319 55.803 0.279 0.000 0.994 103 Q CB -0.314 28.549 28.738 0.208 0.000 1.452 103 Q HN 0.474 nan 8.270 nan 0.000 0.570 104 I N 0.488 121.221 120.570 0.272 0.000 2.569 104 I HA 0.622 4.792 4.170 -0.000 0.000 0.290 104 I C -0.444 175.790 176.117 0.196 0.000 1.088 104 I CA -1.025 60.360 61.300 0.142 0.000 1.047 104 I CB 2.134 40.185 38.000 0.086 0.000 1.237 104 I HN 0.268 nan 8.210 nan 0.000 0.421 105 A N 5.325 128.179 122.820 0.057 0.000 2.322 105 A HA 0.886 5.206 4.320 -0.000 0.000 0.327 105 A C -0.856 176.685 177.584 -0.071 0.000 1.134 105 A CA -0.610 51.446 52.037 0.030 0.000 0.831 105 A CB 1.616 20.542 19.000 -0.124 0.000 1.288 105 A HN 0.413 nan 8.150 nan 0.000 0.472 106 V N 1.312 121.150 119.914 -0.125 0.000 2.370 106 V HA 0.439 4.558 4.120 -0.000 0.000 0.283 106 V C -0.388 175.515 176.094 -0.319 0.000 1.023 106 V CA -0.380 61.801 62.300 -0.197 0.000 0.857 106 V CB 1.207 32.951 31.823 -0.131 0.000 0.985 106 V HN 0.604 nan 8.190 nan 0.000 0.443 107 V N 4.084 123.703 119.914 -0.492 0.000 2.513 107 V HA 0.579 4.699 4.120 -0.000 0.000 0.299 107 V C 0.260 176.186 176.094 -0.280 0.000 1.035 107 V CA -0.303 61.705 62.300 -0.486 0.000 0.889 107 V CB 2.019 33.410 31.823 -0.722 0.000 0.988 107 V HN 0.924 nan 8.190 nan 0.000 0.440 108 T N 2.651 117.077 114.554 -0.214 0.000 2.912 108 T HA 0.325 4.675 4.350 -0.000 0.000 0.288 108 T C 1.111 175.435 174.700 -0.627 0.000 1.030 108 T CA -0.291 61.669 62.100 -0.233 0.000 1.020 108 T CB 1.077 69.788 68.868 -0.261 0.000 1.056 108 T HN 0.919 nan 8.240 nan 0.000 0.480 109 H N 1.446 119.901 119.070 -1.024 0.000 2.518 109 H HA -0.088 4.468 4.556 -0.000 0.000 0.292 109 H C 0.868 175.644 175.328 -0.921 0.000 1.068 109 H CA 1.536 56.453 56.048 -1.884 0.000 1.275 109 H CB -0.158 28.645 29.762 -1.598 0.000 1.375 109 H HN 0.611 nan 8.280 nan 0.000 0.563 110 D N -0.235 119.516 120.400 -1.081 0.000 2.336 110 D HA 0.097 4.737 4.640 -0.000 0.000 0.229 110 D C 1.572 177.649 176.300 -0.372 0.000 1.061 110 D CA 0.569 54.201 54.000 -0.613 0.000 0.875 110 D CB -0.485 39.976 40.800 -0.564 0.000 0.904 110 D HN 0.575 nan 8.370 nan 0.000 0.525 111 G N -0.492 108.099 108.800 -0.348 0.000 2.176 111 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.253 111 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.253 111 G C 0.303 175.061 174.900 -0.237 0.000 0.979 111 G CA 0.161 45.141 45.100 -0.201 0.000 0.641 111 G HN 0.410 nan 8.290 nan 0.000 0.530 112 S N -0.252 115.269 115.700 -0.299 0.000 2.549 112 S HA 0.524 4.994 4.470 -0.000 0.000 0.279 112 S C 0.376 174.727 174.600 -0.414 0.000 1.321 112 S CA 0.025 58.027 58.200 -0.329 0.000 1.054 112 S CB 1.927 64.953 63.200 -0.290 0.000 0.899 112 S HN 0.763 nan 8.310 nan 0.000 0.497 113 V N 4.380 123.919 119.914 -0.624 0.000 2.604 113 V HA 0.542 4.662 4.120 -0.000 0.000 0.305 113 V C -0.367 175.293 176.094 -0.724 0.000 1.043 113 V CA -0.775 61.047 62.300 -0.797 0.000 0.888 113 V CB 1.716 32.733 31.823 -1.342 0.000 0.995 113 V HN 0.852 nan 8.190 nan 0.000 0.429 114 M N 5.782 125.119 119.600 -0.438 0.000 2.311 114 M HA 0.742 5.222 4.480 -0.000 0.000 0.325 114 M C -1.902 174.366 176.300 -0.052 0.000 1.061 114 M CA -0.385 54.777 55.300 -0.230 0.000 0.957 114 M CB 1.523 34.032 32.600 -0.151 0.000 1.646 114 M HN 0.547 nan 8.290 nan 0.000 0.434 115 F N 6.707 126.576 119.950 -0.134 0.000 2.557 115 F HA 0.648 5.175 4.527 -0.000 0.000 0.316 115 F C -1.678 174.124 175.800 0.004 0.000 1.141 115 F CA -1.353 56.634 58.000 -0.021 0.000 0.922 115 F CB 1.414 40.496 39.000 0.137 0.000 1.194 115 F HN 0.576 nan 8.300 nan 0.000 0.443 116 I N 8.013 128.353 120.570 -0.383 0.000 2.833 116 I HA 0.242 4.412 4.170 -0.000 0.000 0.286 116 I C -2.493 173.337 176.117 -0.479 0.000 1.287 116 I CA -1.666 59.415 61.300 -0.364 0.000 1.046 116 I CB 0.820 38.664 38.000 -0.261 0.000 1.612 116 I HN 0.286 nan 8.210 nan 0.000 0.585 117 P HA 0.139 nan 4.420 nan 0.000 0.271 117 P C -0.101 177.101 177.300 -0.163 0.000 1.226 117 P CA 0.076 62.904 63.100 -0.454 0.000 0.765 117 P CB 1.212 32.620 31.700 -0.487 0.000 0.835 118 A N 4.707 127.460 122.820 -0.111 0.000 2.366 118 A HA 0.377 4.697 4.320 -0.000 0.000 0.272 118 A C 0.120 177.621 177.584 -0.138 0.000 1.135 118 A CA -0.178 51.831 52.037 -0.046 0.000 0.804 118 A CB 0.212 19.206 19.000 -0.009 0.000 1.064 118 A HN 0.589 nan 8.150 nan 0.000 0.499 119 Q N 0.701 120.328 119.800 -0.289 0.000 2.421 119 Q HA 0.499 4.839 4.340 -0.000 0.000 0.280 119 Q C -0.826 174.901 176.000 -0.455 0.000 1.085 119 Q CA -0.781 54.808 55.803 -0.356 0.000 0.807 119 Q CB 2.884 31.385 28.738 -0.395 0.000 1.405 119 Q HN 0.782 nan 8.270 nan 0.000 0.419 120 R N 1.777 122.135 120.500 -0.237 0.000 2.387 120 R HA 0.561 4.901 4.340 -0.000 0.000 0.314 120 R C -1.678 174.593 176.300 -0.048 0.000 0.958 120 R CA -0.571 55.442 56.100 -0.146 0.000 0.846 120 R CB 0.810 31.070 30.300 -0.066 0.000 1.147 120 R HN 0.561 nan 8.270 nan 0.000 0.447 121 L N 2.893 124.146 121.223 0.051 0.000 2.362 121 L HA 0.478 4.818 4.340 -0.000 0.000 0.275 121 L C -1.196 175.813 176.870 0.231 0.000 0.998 121 L CA -0.027 54.921 54.840 0.180 0.000 0.820 121 L CB 2.394 44.661 42.059 0.348 0.000 1.270 121 L HN 0.547 nan 8.230 nan 0.000 0.415 122 S N 5.298 121.105 115.700 0.179 0.000 2.480 122 S HA 0.765 5.235 4.470 -0.000 0.000 0.286 122 S C -0.726 174.016 174.600 0.237 0.000 1.180 122 S CA -0.323 57.973 58.200 0.160 0.000 1.075 122 S CB 0.479 63.715 63.200 0.061 0.000 0.996 122 S HN 0.540 nan 8.310 nan 0.000 0.487 123 F N -0.301 119.651 119.950 0.003 0.000 2.685 123 F HA 0.655 5.182 4.527 0.000 0.000 0.315 123 F C -1.062 174.735 175.800 -0.005 0.000 1.126 123 F CA -1.604 56.390 58.000 -0.011 0.000 0.950 123 F CB 1.047 40.030 39.000 -0.029 0.000 1.360 123 F HN 0.271 nan 8.300 nan 0.000 0.469 124 M N 3.110 122.665 119.600 -0.076 0.000 2.194 124 M HA 0.393 4.873 4.480 -0.000 0.000 0.347 124 M C -0.944 175.204 176.300 -0.252 0.000 1.439 124 M CA -0.123 55.094 55.300 -0.138 0.000 1.131 124 M CB 0.582 33.189 32.600 0.012 0.000 1.733 124 M HN 0.717 nan 8.290 nan 0.000 0.467 125 c N 3.836 122.240 118.600 -0.326 0.000 2.947 125 c HA 0.291 4.861 4.570 -0.000 0.000 0.401 125 c C -1.187 172.816 174.090 -0.145 0.000 1.019 125 c CA -0.958 55.217 56.329 -0.258 0.000 1.230 125 c CB 1.337 43.534 42.510 -0.521 0.000 1.644 125 c HN 0.864 nan 8.230 nan 0.000 0.523 126 D N 6.793 127.151 120.400 -0.071 0.000 2.336 126 D HA 0.349 4.989 4.640 -0.000 0.000 0.249 126 D C -1.284 174.984 176.300 -0.053 0.000 1.213 126 D CA -1.717 52.251 54.000 -0.053 0.000 0.870 126 D CB 1.511 42.288 40.800 -0.038 0.000 1.076 126 D HN 0.540 nan 8.370 nan 0.000 0.483 127 P HA 0.046 nan 4.420 nan 0.000 0.255 127 P C -0.142 177.111 177.300 -0.079 0.000 1.301 127 P CA -0.189 62.875 63.100 -0.059 0.000 0.817 127 P CB -0.055 31.640 31.700 -0.009 0.000 1.259 128 T N 0.785 115.301 114.554 -0.062 0.000 2.867 128 T HA 0.326 4.676 4.350 -0.000 0.000 0.297 128 T C 1.474 176.128 174.700 -0.076 0.000 0.989 128 T CA 1.330 63.399 62.100 -0.052 0.000 1.159 128 T CB -0.086 68.759 68.868 -0.037 0.000 0.928 128 T HN 0.353 nan 8.240 nan 0.000 0.538 129 G N 2.110 110.872 108.800 -0.063 0.000 2.176 129 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.253 129 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.253 129 G C 1.059 175.896 174.900 -0.104 0.000 0.979 129 G CA 0.197 45.252 45.100 -0.074 0.000 0.641 129 G HN 0.703 nan 8.290 nan 0.000 0.530 130 V N 1.786 121.626 119.914 -0.124 0.000 2.594 130 V HA -0.040 4.080 4.120 -0.000 0.000 0.253 130 V C 2.162 178.261 176.094 0.007 0.000 1.069 130 V CA 2.759 64.980 62.300 -0.132 0.000 1.082 130 V CB -0.181 31.587 31.823 -0.092 0.000 0.680 130 V HN 0.655 nan 8.190 nan 0.000 0.469 131 D N 0.044 120.456 120.400 0.020 0.000 2.325 131 D HA 0.043 4.682 4.640 -0.000 0.000 0.234 131 D C 0.783 177.087 176.300 0.006 0.000 1.122 131 D CA 0.663 54.683 54.000 0.032 0.000 0.850 131 D CB -0.186 40.634 40.800 0.033 0.000 0.921 131 D HN 0.606 nan 8.370 nan 0.000 0.513 132 S N -1.229 114.463 115.700 -0.013 0.000 2.704 132 S HA 0.259 4.729 4.470 -0.000 0.000 0.305 132 S C 0.993 175.582 174.600 -0.017 0.000 1.107 132 S CA -0.817 57.372 58.200 -0.018 0.000 0.993 132 S CB 2.674 65.857 63.200 -0.030 0.000 1.110 132 S HN 0.014 nan 8.310 nan 0.000 0.534 133 E N 0.236 120.427 120.200 -0.015 0.000 2.110 133 E HA -0.175 4.175 4.350 -0.000 0.000 0.193 133 E C 1.242 177.830 176.600 -0.020 0.000 0.988 133 E CA 1.183 57.576 56.400 -0.012 0.000 0.804 133 E CB -0.040 29.654 29.700 -0.010 0.000 0.745 133 E HN 0.688 nan 8.360 nan 0.000 0.458 134 E N -0.086 120.096 120.200 -0.030 0.000 2.216 134 E HA 0.028 4.377 4.350 -0.000 0.000 0.192 134 E C 1.211 177.774 176.600 -0.063 0.000 0.988 134 E CA 0.799 57.176 56.400 -0.038 0.000 0.834 134 E CB 0.123 29.801 29.700 -0.038 0.000 0.772 134 E HN 0.383 nan 8.360 nan 0.000 0.479 135 G N 0.469 109.219 108.800 -0.085 0.000 2.615 135 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.218 135 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.218 135 G C -0.676 174.090 174.900 -0.223 0.000 1.339 135 G CA -0.216 44.789 45.100 -0.159 0.000 0.884 135 G HN 0.324 nan 8.290 nan 0.000 0.559 136 V N -0.399 119.272 119.914 -0.404 0.000 2.925 136 V HA 0.831 4.951 4.120 -0.000 0.000 0.311 136 V C -0.005 175.879 176.094 -0.351 0.000 1.104 136 V CA 0.379 62.445 62.300 -0.389 0.000 0.954 136 V CB 2.258 33.797 31.823 -0.474 0.000 1.022 136 V HN 1.448 nan 8.190 nan 0.000 0.427 137 T N 4.959 119.430 114.554 -0.139 0.000 2.797 137 T HA 0.607 4.957 4.350 -0.000 0.000 0.279 137 T C -0.692 174.051 174.700 0.071 0.000 0.991 137 T CA -0.207 61.891 62.100 -0.004 0.000 0.979 137 T CB 0.942 69.814 68.868 0.006 0.000 0.943 137 T HN 0.829 nan 8.240 nan 0.000 0.444 138 c N 2.295 121.019 118.600 0.207 0.000 2.848 138 c HA 1.005 5.575 4.570 -0.000 0.000 0.317 138 c C -0.219 174.017 174.090 0.242 0.000 1.260 138 c CA -0.493 55.995 56.329 0.264 0.000 1.656 138 c CB 1.389 44.142 42.510 0.405 0.000 2.174 138 c HN 1.059 nan 8.230 nan 0.000 0.479 139 A N 0.699 123.671 122.820 0.252 0.000 2.520 139 A HA 0.815 5.135 4.320 -0.000 0.000 0.298 139 A C -1.594 176.030 177.584 0.067 0.000 1.051 139 A CA -0.406 51.690 52.037 0.097 0.000 0.690 139 A CB 1.543 20.582 19.000 0.064 0.000 1.281 139 A HN 1.368 nan 8.150 nan 0.000 0.402 140 V N 2.198 122.023 119.914 -0.148 0.000 2.733 140 V HA 0.558 4.678 4.120 -0.000 0.000 0.306 140 V C -0.991 174.956 176.094 -0.244 0.000 1.084 140 V CA -0.718 61.426 62.300 -0.259 0.000 0.905 140 V CB 1.895 33.321 31.823 -0.662 0.000 1.010 140 V HN 0.895 nan 8.190 nan 0.000 0.424 141 K N 6.000 126.274 120.400 -0.211 0.000 2.205 141 K HA 0.573 4.893 4.320 -0.000 0.000 0.279 141 K C -1.361 174.895 176.600 -0.573 0.000 1.027 141 K CA -0.016 56.160 56.287 -0.186 0.000 0.932 141 K CB 1.323 33.835 32.500 0.020 0.000 1.032 141 K HN 0.558 nan 8.250 nan 0.000 0.466 142 F N 0.448 120.178 119.950 -0.367 0.000 2.508 142 F HA 0.627 5.154 4.527 -0.000 0.000 0.325 142 F C 0.812 176.352 175.800 -0.432 0.000 1.090 142 F CA -0.394 57.362 58.000 -0.406 0.000 0.945 142 F CB 2.430 41.393 39.000 -0.063 0.000 1.156 142 F HN 0.652 nan 8.300 nan 0.000 0.463 143 G N 0.285 108.901 108.800 -0.306 0.000 2.495 143 G HA2 0.355 4.315 3.960 -0.000 0.000 0.294 143 G HA3 0.355 4.315 3.960 -0.000 0.000 0.294 143 G C -1.563 173.531 174.900 0.323 0.000 1.397 143 G CA -0.905 44.248 45.100 0.087 0.000 0.790 143 G HN 0.605 nan 8.290 nan 0.000 0.486 144 S N -0.624 115.300 115.700 0.374 0.000 2.558 144 S HA 0.081 4.551 4.470 -0.000 0.000 0.288 144 S C 1.012 175.931 174.600 0.531 0.000 1.318 144 S CA 0.138 58.595 58.200 0.428 0.000 1.056 144 S CB 0.238 63.686 63.200 0.414 0.000 0.853 144 S HN 0.571 nan 8.310 nan 0.000 0.505 145 W N 4.228 125.697 121.300 0.282 0.000 2.481 145 W HA -0.005 4.655 4.660 -0.000 0.000 0.293 145 W C 1.405 177.983 176.519 0.099 0.000 1.201 145 W CA 1.392 58.850 57.345 0.189 0.000 1.328 145 W CB -0.006 29.531 29.460 0.127 0.000 1.112 145 W HN 0.721 nan 8.180 nan 0.000 0.546 146 V N -3.161 116.822 119.914 0.115 0.000 3.635 146 V HA 0.247 4.367 4.120 -0.000 0.000 0.266 146 V C -0.387 175.622 176.094 -0.142 0.000 1.316 146 V CA -0.049 62.185 62.300 -0.110 0.000 1.060 146 V CB -0.848 30.877 31.823 -0.164 0.000 0.820 146 V HN -0.037 nan 8.190 nan 0.000 0.447 147 Y N 2.439 122.820 120.300 0.136 0.000 2.330 147 Y HA 0.696 5.246 4.550 -0.000 0.000 0.336 147 Y C 1.065 176.997 175.900 0.053 0.000 1.036 147 Y CA -0.024 58.137 58.100 0.102 0.000 1.125 147 Y CB 1.659 40.194 38.460 0.124 0.000 1.194 147 Y HN 0.270 nan 8.280 nan 0.000 0.469 148 S N 0.855 116.590 115.700 0.058 0.000 2.634 148 S HA 0.269 4.739 4.470 -0.000 0.000 0.261 148 S C 1.506 175.972 174.600 -0.224 0.000 1.271 148 S CA -0.216 57.735 58.200 -0.415 0.000 0.985 148 S CB 0.974 63.739 63.200 -0.726 0.000 0.968 148 S HN 0.941 nan 8.310 nan 0.000 0.568 149 G N -0.230 108.323 108.800 -0.411 0.000 2.498 149 G HA2 -0.046 3.914 3.960 -0.000 0.000 0.219 149 G HA3 -0.046 3.914 3.960 -0.000 0.000 0.219 149 G C 0.677 175.560 174.900 -0.027 0.000 1.119 149 G CA 0.238 45.207 45.100 -0.218 0.000 0.766 149 G HN 0.620 nan 8.290 nan 0.000 0.552 150 F N 0.556 120.442 119.950 -0.107 0.000 2.661 150 F HA 0.228 4.755 4.527 -0.000 0.000 0.298 150 F C 2.227 178.014 175.800 -0.022 0.000 1.137 150 F CA 0.226 58.197 58.000 -0.050 0.000 1.454 150 F CB 0.157 39.133 39.000 -0.041 0.000 1.103 150 F HN 0.218 nan 8.300 nan 0.000 0.577 151 E N -0.622 119.675 120.200 0.162 0.000 2.306 151 E HA 0.266 4.616 4.350 -0.000 0.000 0.201 151 E C 0.224 176.811 176.600 -0.022 0.000 0.874 151 E CA 0.440 56.889 56.400 0.082 0.000 0.972 151 E CB 0.788 30.603 29.700 0.191 0.000 0.957 151 E HN 0.077 nan 8.360 nan 0.000 0.492 152 I N 1.824 122.402 120.570 0.013 0.000 2.411 152 I HA 0.241 4.411 4.170 -0.000 0.000 0.284 152 I C -1.002 175.142 176.117 0.045 0.000 1.012 152 I CA -0.872 60.432 61.300 0.006 0.000 1.119 152 I CB 1.533 39.545 38.000 0.020 0.000 1.261 152 I HN -0.054 nan 8.210 nan 0.000 0.448 153 D N 7.035 127.465 120.400 0.049 0.000 2.210 153 D HA 0.481 5.121 4.640 -0.000 0.000 0.249 153 D C -0.724 175.613 176.300 0.062 0.000 1.078 153 D CA -0.000 54.032 54.000 0.053 0.000 0.875 153 D CB 1.298 42.132 40.800 0.058 0.000 1.175 153 D HN 0.310 nan 8.370 nan 0.000 0.440 154 L N 3.274 124.535 121.223 0.062 0.000 2.322 154 L HA 0.524 4.864 4.340 -0.000 0.000 0.279 154 L C 0.536 177.439 176.870 0.055 0.000 1.036 154 L CA -0.695 54.185 54.840 0.067 0.000 0.807 154 L CB 1.325 43.430 42.059 0.078 0.000 1.226 154 L HN 0.250 nan 8.230 nan 0.000 0.433 155 K N 0.650 121.080 120.400 0.050 0.000 2.466 155 K HA 0.665 4.985 4.320 -0.000 0.000 0.260 155 K C -0.922 175.695 176.600 0.029 0.000 1.011 155 K CA -0.827 55.483 56.287 0.039 0.000 0.871 155 K CB 2.546 35.068 32.500 0.036 0.000 1.404 155 K HN 0.665 nan 8.250 nan 0.000 0.450 156 T N -2.763 111.805 114.554 0.023 0.000 2.924 156 T HA 0.294 4.644 4.350 -0.000 0.000 0.291 156 T C 0.048 174.754 174.700 0.010 0.000 1.045 156 T CA -0.724 61.383 62.100 0.013 0.000 1.015 156 T CB 1.531 70.413 68.868 0.022 0.000 1.103 156 T HN 0.347 nan 8.240 nan 0.000 0.496 157 D N 0.291 120.692 120.400 0.002 0.000 2.249 157 D HA 0.155 4.794 4.640 -0.000 0.000 0.205 157 D C 0.638 176.941 176.300 0.005 0.000 0.962 157 D CA 1.077 55.078 54.000 0.002 0.000 0.860 157 D CB 0.565 41.363 40.800 -0.004 0.000 0.955 157 D HN 0.707 nan 8.370 nan 0.000 0.505 158 T N -0.313 114.245 114.554 0.006 0.000 2.942 158 T HA 0.145 4.495 4.350 -0.000 0.000 0.327 158 T C -0.962 173.745 174.700 0.012 0.000 1.360 158 T CA -0.714 61.390 62.100 0.008 0.000 1.055 158 T CB 1.643 70.514 68.868 0.005 0.000 1.261 158 T HN -0.156 nan 8.240 nan 0.000 0.485 159 D N 1.984 122.390 120.400 0.011 0.000 2.340 159 D HA 0.088 4.728 4.640 -0.000 0.000 0.220 159 D C 0.145 176.449 176.300 0.008 0.000 1.039 159 D CA 0.148 54.156 54.000 0.013 0.000 0.866 159 D CB 0.325 41.131 40.800 0.011 0.000 0.913 159 D HN 0.280 nan 8.370 nan 0.000 0.523 160 Q N 0.868 120.672 119.800 0.006 0.000 2.325 160 Q HA 0.334 4.674 4.340 -0.000 0.000 0.262 160 Q C -0.384 175.619 176.000 0.004 0.000 0.968 160 Q CA -0.837 54.967 55.803 0.001 0.000 0.877 160 Q CB 2.581 31.319 28.738 -0.000 0.000 1.253 160 Q HN -0.007 nan 8.270 nan 0.000 0.448 161 V N 2.711 122.623 119.914 -0.004 0.000 2.585 161 V HA -0.057 4.063 4.120 -0.000 0.000 0.296 161 V C 0.525 176.617 176.094 -0.004 0.000 1.035 161 V CA -0.184 62.116 62.300 0.001 0.000 1.084 161 V CB 0.746 32.551 31.823 -0.031 0.000 0.953 161 V HN 0.623 nan 8.190 nan 0.000 0.483 162 D N 4.472 124.871 120.400 -0.001 0.000 2.358 162 D HA 0.104 4.744 4.640 -0.000 0.000 0.258 162 D C 0.487 176.788 176.300 0.003 0.000 1.223 162 D CA 0.271 54.269 54.000 -0.003 0.000 0.886 162 D CB 0.818 41.611 40.800 -0.011 0.000 1.120 162 D HN 0.474 nan 8.370 nan 0.000 0.482 163 L N 2.896 124.131 121.223 0.020 0.000 2.728 163 L HA 0.022 4.361 4.340 -0.000 0.000 0.238 163 L C 2.117 179.043 176.870 0.093 0.000 1.143 163 L CA -0.071 54.803 54.840 0.056 0.000 0.937 163 L CB 0.033 42.092 42.059 0.001 0.000 1.225 163 L HN 0.345 nan 8.230 nan 0.000 0.507 164 S N -1.618 114.120 115.700 0.064 0.000 2.442 164 S HA -0.102 4.368 4.470 -0.000 0.000 0.236 164 S C 1.541 176.196 174.600 0.091 0.000 1.007 164 S CA 1.035 59.278 58.200 0.071 0.000 0.965 164 S CB -0.168 63.066 63.200 0.056 0.000 0.773 164 S HN 0.327 nan 8.310 nan 0.000 0.504 165 S N 0.187 115.943 115.700 0.093 0.000 2.582 165 S HA 0.303 4.773 4.470 -0.000 0.000 0.234 165 S C -0.234 174.431 174.600 0.109 0.000 0.961 165 S CA -0.710 57.547 58.200 0.096 0.000 0.953 165 S CB -0.349 62.901 63.200 0.083 0.000 0.800 165 S HN 0.612 nan 8.310 nan 0.000 0.471 166 Y N 2.810 123.139 120.300 0.048 0.000 2.442 166 Y HA 0.182 4.732 4.550 -0.000 0.000 0.330 166 Y C 0.131 176.105 175.900 0.123 0.000 1.129 166 Y CA -1.087 57.056 58.100 0.070 0.000 1.365 166 Y CB 0.106 38.593 38.460 0.045 0.000 1.233 166 Y HN 0.315 nan 8.280 nan 0.000 0.529 167 Y N 6.381 126.324 120.300 -0.596 0.000 2.677 167 Y HA 0.220 4.770 4.550 -0.000 0.000 0.335 167 Y C 0.943 176.760 175.900 -0.138 0.000 1.162 167 Y CA -0.425 57.489 58.100 -0.310 0.000 1.483 167 Y CB 0.586 38.851 38.460 -0.325 0.000 1.209 167 Y HN 0.791 nan 8.280 nan 0.000 0.528 168 A N 3.663 126.355 122.820 -0.212 0.000 2.070 168 A HA -0.086 4.233 4.320 -0.000 0.000 0.220 168 A C 1.722 179.070 177.584 -0.393 0.000 1.159 168 A CA 1.698 53.625 52.037 -0.183 0.000 0.656 168 A CB -0.303 18.651 19.000 -0.077 0.000 0.800 168 A HN 0.640 nan 8.150 nan 0.000 0.453 169 S N -0.482 114.621 115.700 -0.994 0.000 2.664 169 S HA 0.226 4.696 4.470 -0.000 0.000 0.245 169 S C 0.524 174.635 174.600 -0.816 0.000 1.019 169 S CA -0.011 57.704 58.200 -0.809 0.000 0.996 169 S CB -0.064 62.791 63.200 -0.576 0.000 0.878 169 S HN 0.528 nan 8.310 nan 0.000 0.493 170 S N 1.714 116.989 115.700 -0.708 0.000 2.566 170 S HA 0.076 4.545 4.470 -0.000 0.000 0.280 170 S C 1.433 175.984 174.600 -0.081 0.000 1.343 170 S CA -0.122 58.015 58.200 -0.105 0.000 1.036 170 S CB 0.424 63.668 63.200 0.073 0.000 0.866 170 S HN 0.163 nan 8.310 nan 0.000 0.526 171 K N 1.941 122.285 120.400 -0.093 0.000 2.280 171 K HA -0.017 4.302 4.320 -0.000 0.000 0.202 171 K C -0.329 175.900 176.600 -0.619 0.000 1.047 171 K CA 1.211 57.259 56.287 -0.399 0.000 0.942 171 K CB -0.313 31.836 32.500 -0.586 0.000 0.739 171 K HN 0.646 nan 8.250 nan 0.000 0.457 172 Y N 0.226 120.629 120.300 0.172 0.000 2.393 172 Y HA 0.320 4.870 4.550 -0.000 0.000 0.341 172 Y C 0.150 176.198 175.900 0.246 0.000 0.988 172 Y CA -1.282 56.959 58.100 0.235 0.000 1.078 172 Y CB 1.544 40.174 38.460 0.283 0.000 1.203 172 Y HN -0.122 nan 8.280 nan 0.000 0.453 173 E N 2.987 123.370 120.200 0.305 0.000 2.204 173 E HA 0.452 4.802 4.350 -0.000 0.000 0.276 173 E C -1.185 175.463 176.600 0.080 0.000 0.974 173 E CA -0.718 55.771 56.400 0.148 0.000 0.815 173 E CB 0.847 30.603 29.700 0.093 0.000 1.119 173 E HN 0.453 nan 8.360 nan 0.000 0.393 174 I N 6.196 126.676 120.570 -0.151 0.000 2.325 174 I HA 0.067 4.237 4.170 -0.000 0.000 0.291 174 I C 0.976 177.053 176.117 -0.067 0.000 1.019 174 I CA 0.043 61.245 61.300 -0.162 0.000 1.302 174 I CB 0.948 38.694 38.000 -0.423 0.000 1.401 174 I HN 0.791 nan 8.210 nan 0.000 0.485 175 L N 3.439 124.664 121.223 0.003 0.000 2.253 175 L HA 0.131 4.471 4.340 -0.000 0.000 0.205 175 L C 0.910 177.772 176.870 -0.013 0.000 1.078 175 L CA 0.773 55.612 54.840 -0.002 0.000 0.805 175 L CB 0.067 42.131 42.059 0.009 0.000 0.963 175 L HN 0.641 nan 8.230 nan 0.000 0.459 176 S N -0.879 114.817 115.700 -0.006 0.000 2.537 176 S HA 0.777 5.247 4.470 -0.000 0.000 0.270 176 S C -1.637 172.953 174.600 -0.017 0.000 1.142 176 S CA -0.308 57.885 58.200 -0.011 0.000 0.870 176 S CB 2.035 65.235 63.200 -0.000 0.000 1.112 176 S HN 0.122 nan 8.310 nan 0.000 0.466 177 A N 2.628 125.429 122.820 -0.031 0.000 2.509 177 A HA 0.700 5.020 4.320 -0.000 0.000 0.282 177 A C -0.407 177.152 177.584 -0.041 0.000 1.054 177 A CA -0.357 51.652 52.037 -0.046 0.000 0.820 177 A CB 0.890 19.847 19.000 -0.072 0.000 1.333 177 A HN 1.164 nan 8.150 nan 0.000 0.409 178 T N -0.233 114.296 114.554 -0.043 0.000 2.916 178 T HA 0.786 5.136 4.350 -0.000 0.000 0.292 178 T C -0.807 173.868 174.700 -0.042 0.000 1.055 178 T CA -0.652 61.431 62.100 -0.029 0.000 1.009 178 T CB 1.752 70.612 68.868 -0.014 0.000 1.118 178 T HN 1.066 nan 8.240 nan 0.000 0.497 179 Q N 0.628 120.421 119.800 -0.011 0.000 2.350 179 Q HA 0.558 4.898 4.340 -0.000 0.000 0.255 179 Q C -1.585 174.431 176.000 0.027 0.000 0.951 179 Q CA -0.840 54.968 55.803 0.008 0.000 0.751 179 Q CB 1.586 30.370 28.738 0.076 0.000 1.296 179 Q HN 0.607 nan 8.270 nan 0.000 0.453 180 T N 2.246 116.815 114.554 0.026 0.000 2.812 180 T HA 0.375 4.725 4.350 -0.000 0.000 0.282 180 T C -0.603 174.122 174.700 0.042 0.000 0.990 180 T CA -0.682 61.435 62.100 0.029 0.000 0.960 180 T CB 1.501 70.381 68.868 0.020 0.000 0.948 180 T HN 0.524 nan 8.240 nan 0.000 0.438 181 R N 2.814 123.339 120.500 0.041 0.000 2.449 181 R HA 0.191 4.531 4.340 -0.000 0.000 0.296 181 R C -0.405 175.919 176.300 0.041 0.000 1.047 181 R CA 0.141 56.268 56.100 0.046 0.000 1.018 181 R CB 0.382 30.706 30.300 0.040 0.000 0.962 181 R HN 0.622 nan 8.270 nan 0.000 0.428 182 Q N 2.652 122.481 119.800 0.048 0.000 2.365 182 Q HA 0.426 4.766 4.340 -0.000 0.000 0.269 182 Q C -1.252 174.765 176.000 0.029 0.000 1.061 182 Q CA -1.052 54.774 55.803 0.039 0.000 0.816 182 Q CB 3.003 31.770 28.738 0.049 0.000 1.325 182 Q HN 0.341 nan 8.270 nan 0.000 0.446 183 V N 2.836 122.753 119.914 0.004 0.000 2.495 183 V HA 0.415 4.535 4.120 -0.000 0.000 0.298 183 V C -0.313 175.737 176.094 -0.074 0.000 1.031 183 V CA -0.578 61.697 62.300 -0.042 0.000 0.871 183 V CB 1.571 33.372 31.823 -0.037 0.000 0.988 183 V HN 0.758 nan 8.190 nan 0.000 0.432 184 Q N 3.574 123.273 119.800 -0.169 0.000 2.495 184 Q HA 0.621 4.961 4.340 -0.000 0.000 0.287 184 Q C -1.599 174.102 176.000 -0.497 0.000 1.078 184 Q CA -0.998 54.654 55.803 -0.252 0.000 0.793 184 Q CB 2.916 31.478 28.738 -0.294 0.000 1.459 184 Q HN 0.744 nan 8.270 nan 0.000 0.422 185 H N -0.045 118.830 119.070 -0.324 0.000 2.679 185 H HA 0.476 5.031 4.556 -0.000 0.000 0.367 185 H C -1.166 173.855 175.328 -0.512 0.000 1.162 185 H CA -0.530 55.344 56.048 -0.289 0.000 1.181 185 H CB 1.536 31.228 29.762 -0.118 0.000 1.693 185 H HN 0.547 nan 8.280 nan 0.000 0.538 186 Y N -0.133 120.232 120.300 0.108 0.000 2.468 186 Y HA 0.043 4.593 4.550 -0.000 0.000 0.342 186 Y C 1.534 177.458 175.900 0.041 0.000 1.021 186 Y CA -0.772 57.332 58.100 0.007 0.000 1.079 186 Y CB 1.734 40.123 38.460 -0.119 0.000 1.226 186 Y HN 0.611 nan 8.280 nan 0.000 0.460 187 S N -1.363 114.431 115.700 0.157 0.000 2.507 187 S HA -0.162 4.308 4.470 -0.000 0.000 0.235 187 S C 1.631 176.279 174.600 0.080 0.000 0.988 187 S CA 0.827 59.081 58.200 0.090 0.000 0.944 187 S CB -1.131 62.104 63.200 0.058 0.000 0.762 187 S HN 0.875 nan 8.310 nan 0.000 0.526 188 C N 0.032 119.385 119.300 0.088 0.000 2.450 188 C HA 0.369 4.829 4.460 -0.000 0.000 0.279 188 C C 1.081 176.123 174.990 0.086 0.000 1.335 188 C CA -1.126 57.930 59.018 0.063 0.000 1.749 188 C CB -1.803 25.957 27.740 0.034 0.000 1.963 188 C HN 0.604 nan 8.230 nan 0.000 0.501 189 C N 1.541 120.922 119.300 0.134 0.000 2.482 189 C HA 0.486 4.946 4.460 -0.000 0.000 0.317 189 C C -1.029 174.075 174.990 0.190 0.000 1.197 189 C CA -0.649 58.469 59.018 0.166 0.000 1.432 189 C CB 1.701 29.578 27.740 0.228 0.000 2.062 189 C HN 0.363 nan 8.230 nan 0.000 0.471 190 P HA -0.058 nan 4.420 nan 0.000 0.225 190 P C 0.267 177.681 177.300 0.190 0.000 1.156 190 P CA 1.180 64.388 63.100 0.181 0.000 0.787 190 P CB 0.221 32.030 31.700 0.182 0.000 0.802 191 E N 2.423 122.657 120.200 0.057 0.000 2.331 191 E HA 0.226 4.576 4.350 -0.000 0.000 0.272 191 E C -2.469 173.808 176.600 -0.538 0.000 1.036 191 E CA -2.686 53.449 56.400 -0.442 0.000 0.864 191 E CB 0.249 29.696 29.700 -0.421 0.000 1.035 191 E HN 0.167 nan 8.360 nan 0.000 0.408 192 P HA 0.152 nan 4.420 nan 0.000 0.274 192 P C -1.212 175.630 177.300 -0.763 0.000 1.231 192 P CA -0.194 62.364 63.100 -0.903 0.000 0.790 192 P CB 0.273 31.559 31.700 -0.690 0.000 0.951 193 Y N 1.204 121.271 120.300 -0.387 0.000 2.393 193 Y HA 0.439 4.989 4.550 -0.000 0.000 0.341 193 Y C 0.539 176.382 175.900 -0.096 0.000 0.988 193 Y CA -0.739 57.276 58.100 -0.141 0.000 1.078 193 Y CB 1.681 40.155 38.460 0.023 0.000 1.203 193 Y HN 0.107 nan 8.280 nan 0.000 0.453 194 I N 3.153 123.786 120.570 0.105 0.000 2.509 194 I HA 0.382 4.552 4.170 -0.000 0.000 0.293 194 I C -0.990 175.234 176.117 0.179 0.000 1.020 194 I CA -0.791 60.564 61.300 0.091 0.000 1.088 194 I CB 1.684 39.709 38.000 0.042 0.000 1.267 194 I HN 0.720 nan 8.210 nan 0.000 0.430 195 D N 3.918 124.409 120.400 0.151 0.000 2.570 195 D HA 0.592 5.232 4.640 -0.000 0.000 0.244 195 D C -1.392 174.972 176.300 0.106 0.000 1.178 195 D CA -0.604 53.484 54.000 0.146 0.000 0.881 195 D CB 2.256 43.169 40.800 0.189 0.000 1.453 195 D HN 0.133 nan 8.370 nan 0.000 0.447 196 V N 1.353 121.336 119.914 0.115 0.000 2.357 196 V HA 0.416 4.536 4.120 -0.000 0.000 0.284 196 V C -0.520 175.650 176.094 0.126 0.000 1.018 196 V CA -0.848 61.525 62.300 0.121 0.000 0.841 196 V CB 0.985 32.897 31.823 0.148 0.000 0.991 196 V HN 0.626 nan 8.190 nan 0.000 0.437 197 N N 4.295 123.036 118.700 0.068 0.000 2.420 197 N HA 0.322 5.062 4.740 -0.000 0.000 0.249 197 N C -0.885 174.611 175.510 -0.024 0.000 1.033 197 N CA -0.359 52.710 53.050 0.030 0.000 0.944 197 N CB 1.195 39.698 38.487 0.027 0.000 1.113 197 N HN 0.596 nan 8.380 nan 0.000 0.502 198 L N 5.012 126.183 121.223 -0.088 0.000 2.265 198 L HA 0.508 4.848 4.340 -0.000 0.000 0.288 198 L C -1.204 175.570 176.870 -0.161 0.000 1.058 198 L CA -0.382 54.318 54.840 -0.233 0.000 0.809 198 L CB 0.902 42.640 42.059 -0.536 0.000 1.179 198 L HN 0.271 nan 8.230 nan 0.000 0.429 199 V N 6.090 125.942 119.914 -0.104 0.000 2.444 199 V HA 0.552 4.672 4.120 -0.000 0.000 0.294 199 V C -0.574 175.510 176.094 -0.017 0.000 1.022 199 V CA -0.628 61.653 62.300 -0.033 0.000 0.850 199 V CB 1.804 33.624 31.823 -0.005 0.000 0.992 199 V HN 0.505 nan 8.190 nan 0.000 0.426 200 V N 4.649 124.590 119.914 0.045 0.000 2.531 200 V HA 0.517 4.637 4.120 -0.000 0.000 0.301 200 V C -0.251 175.988 176.094 0.241 0.000 1.034 200 V CA -0.907 61.451 62.300 0.098 0.000 0.865 200 V CB 1.988 33.845 31.823 0.056 0.000 0.995 200 V HN 0.854 nan 8.190 nan 0.000 0.424 201 K N 5.298 125.807 120.400 0.181 0.000 2.274 201 K HA 0.762 5.082 4.320 -0.000 0.000 0.262 201 K C -1.268 175.460 176.600 0.214 0.000 0.961 201 K CA -0.426 55.943 56.287 0.137 0.000 0.833 201 K CB 1.209 33.727 32.500 0.030 0.000 1.102 201 K HN 0.628 nan 8.250 nan 0.000 0.436 202 F N 1.123 121.068 119.950 -0.008 0.000 2.685 202 F HA 0.641 5.168 4.527 -0.000 0.000 0.315 202 F C -1.312 174.522 175.800 0.057 0.000 1.126 202 F CA -1.233 56.776 58.000 0.015 0.000 0.950 202 F CB 1.152 40.164 39.000 0.020 0.000 1.360 202 F HN 0.521 nan 8.300 nan 0.000 0.469 203 R N -0.122 120.504 120.500 0.209 0.000 2.734 203 R HA 0.447 4.787 4.340 -0.000 0.000 0.271 203 R C -1.687 174.817 176.300 0.341 0.000 1.021 203 R CA -1.035 55.154 56.100 0.149 0.000 0.893 203 R CB 1.701 32.028 30.300 0.044 0.000 1.244 203 R HN 0.767 nan 8.270 nan 0.000 0.464 204 E N 2.104 122.468 120.200 0.274 0.000 2.480 204 E HA -0.055 4.295 4.350 -0.000 0.000 0.258 204 E C -0.068 176.555 176.600 0.039 0.000 0.984 204 E CA 0.195 56.660 56.400 0.109 0.000 0.930 204 E CB 0.836 30.567 29.700 0.052 0.000 0.936 204 E HN 0.300 nan 8.360 nan 0.000 0.466 205 R N 0.000 120.486 120.500 -0.023 0.000 2.786 205 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 205 R CA 0.000 56.091 56.100 -0.015 0.000 0.921 205 R CB 0.000 30.279 30.300 -0.034 0.000 0.687 205 R HN 0.000 nan 8.270 nan 0.000 0.535