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 2xz6_1_F DATA FIRST_RESID 1 DATA SEQUENCE QANLMRLKSD LFNRSPMYPG PTKDDPLTVT LGFTLQDIVK VDSSTNEVDL DATA SEQUENCE VYCEQQRWKL NSLMWDPNEY GNITDFRTSA ADIWTPDITA YSSTRPVQVL DATA SEQUENCE SPQIAVVTHD GSVMFIPAQR LSFMcDPTGV DSEEGVTcAV KFGSWVYSGF DATA SEQUENCE EIDLKTDTDQ VDLSSYYASS KYEILSATQT RQVQHYSCCP EPYIDVNLVV DATA SEQUENCE KFRERR 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 0.000 175.984 176.000 -0.026 0.000 1.003 1 Q CA 0.000 55.794 55.803 -0.014 0.000 1.022 1 Q CB 0.000 28.733 28.738 -0.009 0.000 1.108 2 A N 1.375 124.183 122.820 -0.019 0.000 1.958 2 A HA -0.279 4.041 4.320 0.000 0.000 0.221 2 A C 1.805 179.374 177.584 -0.025 0.000 1.178 2 A CA 2.240 54.264 52.037 -0.022 0.000 0.642 2 A CB -0.791 18.200 19.000 -0.015 0.000 0.816 2 A HN 0.390 nan 8.150 nan 0.000 0.453 3 N N -0.407 118.283 118.700 -0.017 0.000 2.062 3 N HA -0.121 4.619 4.740 0.000 0.000 0.191 3 N C 1.670 177.151 175.510 -0.048 0.000 1.042 3 N CA 1.572 54.620 53.050 -0.003 0.000 0.845 3 N CB -0.664 37.835 38.487 0.021 0.000 1.024 3 N HN 0.408 nan 8.380 nan 0.000 0.424 4 L N 1.111 122.281 121.223 -0.089 0.000 2.129 4 L HA -0.071 4.269 4.340 0.000 0.000 0.212 4 L C 2.202 178.916 176.870 -0.261 0.000 1.087 4 L CA 1.401 56.117 54.840 -0.207 0.000 0.757 4 L CB -0.520 41.453 42.059 -0.143 0.000 0.896 4 L HN 0.178 nan 8.230 nan 0.000 0.434 5 M N -1.090 118.420 119.600 -0.150 0.000 2.067 5 M HA -0.248 4.232 4.480 0.000 0.000 0.260 5 M C 2.517 178.732 176.300 -0.143 0.000 1.069 5 M CA 2.035 57.257 55.300 -0.130 0.000 1.117 5 M CB -0.273 32.285 32.600 -0.069 0.000 1.334 5 M HN 0.240 nan 8.290 nan 0.000 0.407 6 R N 0.222 120.667 120.500 -0.092 0.000 2.083 6 R HA -0.218 4.122 4.340 0.000 0.000 0.237 6 R C 2.124 178.355 176.300 -0.116 0.000 1.137 6 R CA 1.776 57.851 56.100 -0.043 0.000 0.951 6 R CB -0.554 29.770 30.300 0.041 0.000 0.851 6 R HN 0.302 nan 8.270 nan 0.000 0.434 7 L N 1.599 122.659 121.223 -0.272 0.000 1.990 7 L HA -0.218 4.122 4.340 0.000 0.000 0.213 7 L C 1.938 178.306 176.870 -0.836 0.000 1.072 7 L CA 1.997 56.321 54.840 -0.859 0.000 0.755 7 L CB -0.482 40.841 42.059 -1.227 0.000 0.889 7 L HN 0.096 nan 8.230 nan 0.000 0.432 8 K N -0.878 119.061 120.400 -0.769 0.000 2.063 8 K HA -0.201 4.119 4.320 0.000 0.000 0.208 8 K C 2.357 178.686 176.600 -0.450 0.000 1.048 8 K CA 1.638 57.480 56.287 -0.743 0.000 0.928 8 K CB -0.412 31.814 32.500 -0.456 0.000 0.713 8 K HN 0.516 nan 8.250 nan 0.000 0.442 9 S N 1.406 116.951 115.700 -0.257 0.000 2.351 9 S HA -0.196 4.274 4.470 0.000 0.000 0.220 9 S C 1.478 176.000 174.600 -0.131 0.000 1.035 9 S CA 1.881 60.012 58.200 -0.114 0.000 1.031 9 S CB -0.357 62.803 63.200 -0.067 0.000 0.928 9 S HN 0.193 nan 8.310 nan 0.000 0.433 10 D N 0.975 121.277 120.400 -0.163 0.000 2.221 10 D HA -0.047 4.593 4.640 0.000 0.000 0.204 10 D C 1.810 178.004 176.300 -0.177 0.000 0.982 10 D CA 0.786 54.721 54.000 -0.109 0.000 0.857 10 D CB -0.283 40.513 40.800 -0.006 0.000 0.934 10 D HN 0.405 nan 8.370 nan 0.000 0.475 11 L N -1.153 119.828 121.223 -0.403 0.000 2.209 11 L HA -0.029 4.311 4.340 0.000 0.000 0.207 11 L C 1.494 178.213 176.870 -0.253 0.000 1.094 11 L CA 0.551 55.100 54.840 -0.484 0.000 0.790 11 L CB 0.083 41.554 42.059 -0.980 0.000 0.932 11 L HN -0.029 nan 8.230 nan 0.000 0.447 12 F N -1.316 118.621 119.950 -0.021 0.000 2.592 12 F HA 0.142 4.669 4.527 0.000 0.000 0.280 12 F C 1.714 177.525 175.800 0.017 0.000 1.083 12 F CA -0.104 57.905 58.000 0.015 0.000 1.365 12 F CB -0.405 38.598 39.000 0.005 0.000 1.100 12 F HN -0.011 nan 8.300 nan 0.000 0.633 13 N N 0.275 119.077 118.700 0.170 0.000 2.314 13 N HA 0.084 4.825 4.740 0.000 0.000 0.200 13 N C 1.559 177.111 175.510 0.071 0.000 1.135 13 N CA 0.146 53.257 53.050 0.102 0.000 0.835 13 N CB 0.213 38.740 38.487 0.067 0.000 0.989 13 N HN 0.213 nan 8.380 nan 0.000 0.478 14 R N 0.593 121.136 120.500 0.071 0.000 2.023 14 R HA 0.142 4.482 4.340 0.000 0.000 0.217 14 R C 0.812 177.151 176.300 0.064 0.000 1.255 14 R CA 0.648 56.781 56.100 0.054 0.000 0.981 14 R CB -0.070 30.256 30.300 0.043 0.000 0.853 14 R HN 0.197 nan 8.270 nan 0.000 0.463 15 S N 0.471 116.219 115.700 0.079 0.000 2.722 15 S HA 0.556 5.026 4.470 0.000 0.000 0.292 15 S C -2.454 172.204 174.600 0.096 0.000 1.135 15 S CA -1.456 56.792 58.200 0.079 0.000 1.003 15 S CB 1.500 64.748 63.200 0.080 0.000 1.067 15 S HN 0.039 nan 8.310 nan 0.000 0.546 16 P HA 0.141 nan 4.420 nan 0.000 0.270 16 P C -0.110 177.260 177.300 0.117 0.000 1.223 16 P CA -0.400 62.751 63.100 0.085 0.000 0.785 16 P CB 0.249 31.986 31.700 0.062 0.000 0.923 17 M N 1.533 121.207 119.600 0.124 0.000 2.240 17 M HA 0.045 4.525 4.480 0.000 0.000 0.317 17 M C -0.108 176.302 176.300 0.184 0.000 1.087 17 M CA -0.267 55.137 55.300 0.174 0.000 1.176 17 M CB 0.105 32.802 32.600 0.162 0.000 1.439 17 M HN 0.314 nan 8.290 nan 0.000 0.452 18 Y N 5.815 126.177 120.300 0.103 0.000 2.721 18 Y HA 0.126 4.676 4.550 0.000 0.000 0.329 18 Y C -1.895 174.003 175.900 -0.004 0.000 1.211 18 Y CA -1.305 56.808 58.100 0.022 0.000 1.512 18 Y CB 0.320 38.773 38.460 -0.011 0.000 1.249 18 Y HN 0.461 nan 8.280 nan 0.000 0.549 19 P HA 0.225 nan 4.420 nan 0.000 0.249 19 P C -0.040 176.949 177.300 -0.518 0.000 1.229 19 P CA 0.997 63.884 63.100 -0.355 0.000 0.788 19 P CB 0.055 31.604 31.700 -0.252 0.000 1.072 20 G N 0.981 108.978 108.800 -1.338 0.000 2.699 20 G HA2 -0.081 3.879 3.960 0.000 0.000 0.686 20 G HA3 -0.081 3.879 3.960 0.000 0.000 0.686 20 G C -3.079 171.267 174.900 -0.923 0.000 1.301 20 G CA -0.887 43.511 45.100 -1.170 0.000 0.816 20 G HN 0.006 nan 8.290 nan 0.000 0.595 21 P HA 0.448 nan 4.420 nan 0.000 0.271 21 P C 0.368 177.584 177.300 -0.139 0.000 1.233 21 P CA 0.784 63.691 63.100 -0.321 0.000 0.789 21 P CB 1.018 32.492 31.700 -0.376 0.000 0.951 22 T N -3.722 110.800 114.554 -0.053 0.000 2.841 22 T HA 0.298 4.648 4.350 0.000 0.000 0.296 22 T C 0.983 175.699 174.700 0.027 0.000 1.166 22 T CA -0.899 61.217 62.100 0.027 0.000 1.007 22 T CB 1.723 70.588 68.868 -0.005 0.000 1.253 22 T HN 0.343 nan 8.240 nan 0.000 0.511 23 K N 0.123 120.547 120.400 0.040 0.000 2.074 23 K HA -0.207 4.113 4.320 0.000 0.000 0.209 23 K C 1.230 177.799 176.600 -0.051 0.000 1.048 23 K CA 2.230 58.513 56.287 -0.006 0.000 0.926 23 K CB -0.312 32.152 32.500 -0.060 0.000 0.713 23 K HN 0.581 nan 8.250 nan 0.000 0.444 24 D N 0.686 121.062 120.400 -0.041 0.000 2.117 24 D HA -0.084 4.556 4.640 0.000 0.000 0.198 24 D C 0.022 176.305 176.300 -0.028 0.000 0.982 24 D CA 1.072 55.046 54.000 -0.043 0.000 0.828 24 D CB 0.039 40.819 40.800 -0.033 0.000 0.967 24 D HN 0.231 nan 8.370 nan 0.000 0.464 25 D N 1.126 121.515 120.400 -0.018 0.000 2.483 25 D HA 0.240 4.880 4.640 0.000 0.000 0.281 25 D C -2.379 173.915 176.300 -0.009 0.000 1.174 25 D CA -1.328 52.668 54.000 -0.007 0.000 0.938 25 D CB 1.604 42.410 40.800 0.010 0.000 1.002 25 D HN 0.077 nan 8.370 nan 0.000 0.501 26 P HA 0.297 nan 4.420 nan 0.000 0.275 26 P C -0.550 176.740 177.300 -0.017 0.000 1.266 26 P CA -0.744 62.351 63.100 -0.009 0.000 0.793 26 P CB 0.988 32.698 31.700 0.016 0.000 1.074 27 L N -0.322 120.887 121.223 -0.024 0.000 2.472 27 L HA 0.548 4.888 4.340 0.000 0.000 0.260 27 L C -1.212 175.678 176.870 0.034 0.000 0.963 27 L CA -0.032 54.798 54.840 -0.017 0.000 0.829 27 L CB 2.014 44.013 42.059 -0.101 0.000 1.348 27 L HN 0.227 nan 8.230 nan 0.000 0.408 28 T N 3.629 118.229 114.554 0.076 0.000 2.786 28 T HA 0.665 5.015 4.350 0.000 0.000 0.283 28 T C -0.852 173.945 174.700 0.161 0.000 0.992 28 T CA -0.366 61.792 62.100 0.098 0.000 0.954 28 T CB 1.390 70.300 68.868 0.071 0.000 0.934 28 T HN 0.367 nan 8.240 nan 0.000 0.440 29 V N 3.760 123.773 119.914 0.164 0.000 2.435 29 V HA 0.503 4.623 4.120 0.000 0.000 0.290 29 V C 0.238 176.421 176.094 0.149 0.000 1.030 29 V CA -0.679 61.753 62.300 0.219 0.000 0.881 29 V CB 1.874 33.819 31.823 0.202 0.000 0.983 29 V HN 0.947 nan 8.190 nan 0.000 0.445 30 T N 6.332 120.971 114.554 0.141 0.000 2.788 30 T HA 0.561 4.911 4.350 0.000 0.000 0.296 30 T C -0.511 174.201 174.700 0.020 0.000 1.009 30 T CA -0.366 61.773 62.100 0.066 0.000 0.949 30 T CB 0.908 69.800 68.868 0.040 0.000 0.946 30 T HN 0.182 nan 8.240 nan 0.000 0.453 31 L N 2.896 124.109 121.223 -0.017 0.000 2.357 31 L HA 0.806 5.146 4.340 0.000 0.000 0.273 31 L C 0.705 177.477 176.870 -0.164 0.000 1.080 31 L CA 0.054 54.812 54.840 -0.136 0.000 0.803 31 L CB 1.339 43.330 42.059 -0.112 0.000 1.174 31 L HN 0.848 nan 8.230 nan 0.000 0.443 32 G N 2.113 110.709 108.800 -0.340 0.000 2.739 32 G HA2 0.533 4.493 3.960 0.000 0.000 0.292 32 G HA3 0.533 4.493 3.960 0.000 0.000 0.292 32 G C -1.646 172.978 174.900 -0.460 0.000 1.444 32 G CA -0.319 44.643 45.100 -0.230 0.000 1.144 32 G HN 0.160 nan 8.290 nan 0.000 0.550 33 F N 1.119 120.966 119.950 -0.172 0.000 2.421 33 F HA 0.589 5.116 4.527 0.000 0.000 0.337 33 F C 0.703 176.448 175.800 -0.092 0.000 1.105 33 F CA -0.453 57.428 58.000 -0.199 0.000 1.049 33 F CB 2.749 41.537 39.000 -0.355 0.000 1.139 33 F HN 0.222 nan 8.300 nan 0.000 0.479 34 T N 4.879 119.508 114.554 0.124 0.000 2.842 34 T HA 0.334 4.684 4.350 0.000 0.000 0.308 34 T C -0.830 173.986 174.700 0.194 0.000 1.041 34 T CA -0.436 61.736 62.100 0.121 0.000 0.964 34 T CB 0.693 69.602 68.868 0.067 0.000 0.972 34 T HN 0.294 nan 8.240 nan 0.000 0.460 35 L N 3.882 125.229 121.223 0.206 0.000 2.313 35 L HA 0.359 4.699 4.340 0.000 0.000 0.282 35 L C 1.113 178.171 176.870 0.313 0.000 1.092 35 L CA 0.473 55.480 54.840 0.278 0.000 0.831 35 L CB 0.780 42.991 42.059 0.253 0.000 1.159 35 L HN 0.639 nan 8.230 nan 0.000 0.442 36 Q N 1.776 121.678 119.800 0.169 0.000 2.304 36 Q HA 0.156 4.496 4.340 0.000 0.000 0.204 36 Q C -0.469 175.312 176.000 -0.365 0.000 0.936 36 Q CA 0.529 56.319 55.803 -0.023 0.000 0.878 36 Q CB 0.739 29.452 28.738 -0.043 0.000 0.983 36 Q HN 0.720 nan 8.270 nan 0.000 0.516 37 D N -0.979 119.288 120.400 -0.221 0.000 2.836 37 D HA 0.256 4.896 4.640 0.000 0.000 0.215 37 D C -1.549 174.755 176.300 0.006 0.000 1.255 37 D CA -0.387 53.434 54.000 -0.299 0.000 0.822 37 D CB 1.470 42.175 40.800 -0.158 0.000 1.656 37 D HN -0.034 nan 8.370 nan 0.000 0.511 38 I N 4.205 124.838 120.570 0.104 0.000 2.287 38 I HA 0.134 4.304 4.170 0.000 0.000 0.290 38 I C 1.343 177.505 176.117 0.075 0.000 1.069 38 I CA -0.499 60.815 61.300 0.024 0.000 1.237 38 I CB 1.348 39.244 38.000 -0.173 0.000 1.418 38 I HN 0.286 nan 8.210 nan 0.000 0.481 39 V N 5.191 125.134 119.914 0.047 0.000 2.346 39 V HA -0.052 4.068 4.120 0.000 0.000 0.244 39 V C 0.820 176.987 176.094 0.122 0.000 1.037 39 V CA 1.320 63.674 62.300 0.090 0.000 1.029 39 V CB -0.341 31.507 31.823 0.043 0.000 0.663 39 V HN 0.713 nan 8.190 nan 0.000 0.454 40 K N -0.472 119.953 120.400 0.043 0.000 2.502 40 K HA 0.626 4.946 4.320 0.000 0.000 0.257 40 K C -2.039 174.538 176.600 -0.038 0.000 0.938 40 K CA -0.472 55.849 56.287 0.057 0.000 0.819 40 K CB 2.778 35.303 32.500 0.041 0.000 1.333 40 K HN -0.089 nan 8.250 nan 0.000 0.434 41 V N 3.031 122.956 119.914 0.019 0.000 2.525 41 V HA 0.242 4.362 4.120 0.000 0.000 0.299 41 V C -1.389 174.723 176.094 0.030 0.000 1.034 41 V CA -0.701 61.585 62.300 -0.022 0.000 0.863 41 V CB 1.697 33.509 31.823 -0.018 0.000 0.999 41 V HN 0.824 nan 8.190 nan 0.000 0.423 42 D N 3.145 123.539 120.400 -0.011 0.000 2.477 42 D HA 0.174 4.814 4.640 0.000 0.000 0.239 42 D C 1.270 177.566 176.300 -0.006 0.000 1.102 42 D CA -0.001 53.999 54.000 -0.000 0.000 0.901 42 D CB 1.565 42.356 40.800 -0.014 0.000 1.026 42 D HN 0.562 nan 8.370 nan 0.000 0.515 43 S N 1.210 116.917 115.700 0.012 0.000 2.595 43 S HA -0.148 4.322 4.470 0.000 0.000 0.235 43 S C 1.605 176.204 174.600 -0.001 0.000 0.974 43 S CA 0.874 59.078 58.200 0.006 0.000 0.942 43 S CB -0.188 63.024 63.200 0.019 0.000 0.766 43 S HN 0.318 nan 8.310 nan 0.000 0.536 44 S N 0.783 116.483 115.700 -0.001 0.000 2.524 44 S HA 0.059 4.529 4.470 0.000 0.000 0.216 44 S C 1.479 176.075 174.600 -0.008 0.000 0.987 44 S CA 0.550 58.748 58.200 -0.002 0.000 0.909 44 S CB -0.314 62.887 63.200 0.002 0.000 0.781 44 S HN 0.741 nan 8.310 nan 0.000 0.521 45 T N -2.340 112.205 114.554 -0.015 0.000 3.041 45 T HA 0.286 4.636 4.350 0.000 0.000 0.276 45 T C 0.179 174.860 174.700 -0.033 0.000 0.948 45 T CA -0.040 62.049 62.100 -0.020 0.000 0.885 45 T CB -0.339 68.518 68.868 -0.019 0.000 1.175 45 T HN 0.225 nan 8.240 nan 0.000 0.529 46 N N 2.035 120.710 118.700 -0.041 0.000 2.735 46 N HA -0.129 4.611 4.740 0.000 0.000 0.248 46 N C -0.798 174.645 175.510 -0.111 0.000 1.083 46 N CA 0.881 53.892 53.050 -0.065 0.000 0.703 46 N CB -1.338 37.120 38.487 -0.048 0.000 1.005 46 N HN 0.752 nan 8.380 nan 0.000 0.550 47 E N -0.045 120.089 120.200 -0.111 0.000 2.266 47 E HA 0.570 4.920 4.350 0.000 0.000 0.277 47 E C -0.150 176.313 176.600 -0.227 0.000 1.018 47 E CA -0.547 55.755 56.400 -0.162 0.000 0.840 47 E CB 1.947 31.594 29.700 -0.088 0.000 1.082 47 E HN -0.061 nan 8.360 nan 0.000 0.395 48 V N 2.678 122.345 119.914 -0.413 0.000 2.789 48 V HA 0.197 4.317 4.120 0.000 0.000 0.311 48 V C -1.254 174.693 176.094 -0.244 0.000 1.073 48 V CA -0.893 61.172 62.300 -0.391 0.000 0.921 48 V CB 2.326 33.821 31.823 -0.546 0.000 1.009 48 V HN 0.643 nan 8.190 nan 0.000 0.426 49 D N 4.236 124.590 120.400 -0.077 0.000 2.303 49 D HA 0.616 5.256 4.640 0.000 0.000 0.236 49 D C -0.543 175.824 176.300 0.112 0.000 1.068 49 D CA -0.090 53.944 54.000 0.056 0.000 0.830 49 D CB 1.444 42.259 40.800 0.024 0.000 1.109 49 D HN 0.286 nan 8.370 nan 0.000 0.496 50 L N 1.435 122.807 121.223 0.248 0.000 2.334 50 L HA 0.664 5.004 4.340 0.000 0.000 0.272 50 L C -0.453 176.504 176.870 0.144 0.000 1.020 50 L CA -1.232 53.751 54.840 0.239 0.000 0.812 50 L CB 1.671 43.958 42.059 0.379 0.000 1.264 50 L HN 0.036 nan 8.230 nan 0.000 0.439 51 V N 2.551 122.518 119.914 0.088 0.000 2.376 51 V HA 0.439 4.559 4.120 0.000 0.000 0.287 51 V C -1.108 175.000 176.094 0.024 0.000 1.015 51 V CA -0.503 61.764 62.300 -0.054 0.000 0.834 51 V CB 1.136 32.913 31.823 -0.078 0.000 1.001 51 V HN 0.632 nan 8.190 nan 0.000 0.428 52 Y N 2.440 122.758 120.300 0.030 0.000 2.562 52 Y HA 0.797 5.347 4.550 0.000 0.000 0.345 52 Y C -0.418 175.483 175.900 0.001 0.000 1.045 52 Y CA -1.601 56.523 58.100 0.040 0.000 1.028 52 Y CB 0.812 39.330 38.460 0.098 0.000 1.297 52 Y HN 0.388 nan 8.280 nan 0.000 0.463 53 C N 2.051 121.445 119.300 0.156 0.000 2.388 53 C HA 0.512 4.972 4.460 0.000 0.000 0.362 53 C C 0.026 175.077 174.990 0.100 0.000 1.266 53 C CA -0.486 58.556 59.018 0.039 0.000 2.028 53 C CB 0.266 27.985 27.740 -0.036 0.000 2.440 53 C HN 0.872 nan 8.230 nan 0.000 0.547 54 E N 2.395 122.576 120.200 -0.031 0.000 2.114 54 E HA 0.210 4.560 4.350 0.000 0.000 0.266 54 E C -0.733 175.668 176.600 -0.333 0.000 0.896 54 E CA -0.147 56.071 56.400 -0.304 0.000 0.750 54 E CB 0.750 30.304 29.700 -0.243 0.000 1.121 54 E HN 0.771 nan 8.360 nan 0.000 0.413 55 Q N 4.177 123.761 119.800 -0.360 0.000 2.322 55 Q HA 0.150 4.490 4.340 0.000 0.000 0.256 55 Q C -0.960 174.936 176.000 -0.173 0.000 0.960 55 Q CA -0.270 55.395 55.803 -0.231 0.000 0.934 55 Q CB 0.943 29.574 28.738 -0.178 0.000 1.200 55 Q HN 0.549 nan 8.270 nan 0.000 0.435 56 Q N 3.363 123.141 119.800 -0.036 0.000 2.312 56 Q HA 0.542 4.882 4.340 0.000 0.000 0.263 56 Q C -1.051 175.054 176.000 0.176 0.000 0.995 56 Q CA -0.625 55.269 55.803 0.151 0.000 0.853 56 Q CB 2.503 31.471 28.738 0.384 0.000 1.300 56 Q HN 0.456 nan 8.270 nan 0.000 0.448 57 R N 2.213 122.838 120.500 0.207 0.000 2.564 57 R HA 0.545 4.885 4.340 0.000 0.000 0.284 57 R C -2.058 174.393 176.300 0.251 0.000 1.031 57 R CA -0.444 55.688 56.100 0.054 0.000 0.904 57 R CB 1.250 31.520 30.300 -0.050 0.000 1.199 57 R HN 0.739 nan 8.270 nan 0.000 0.443 58 W N 2.431 123.757 121.300 0.044 0.000 3.042 58 W HA 0.560 5.221 4.660 0.000 0.000 0.342 58 W C -1.826 174.690 176.519 -0.005 0.000 1.240 58 W CA -1.144 56.226 57.345 0.042 0.000 1.166 58 W CB 0.962 30.497 29.460 0.124 0.000 1.469 58 W HN 0.429 nan 8.180 nan 0.000 0.579 59 K N 2.297 122.776 120.400 0.132 0.000 2.463 59 K HA 0.598 4.919 4.320 0.000 0.000 0.255 59 K C -1.742 174.871 176.600 0.021 0.000 0.942 59 K CA -0.582 55.696 56.287 -0.014 0.000 0.814 59 K CB 1.279 33.744 32.500 -0.058 0.000 1.122 59 K HN 0.772 nan 8.250 nan 0.000 0.425 60 L N 4.314 125.524 121.223 -0.022 0.000 2.307 60 L HA 0.301 4.641 4.340 0.000 0.000 0.284 60 L C 0.973 177.795 176.870 -0.080 0.000 1.023 60 L CA -0.957 53.809 54.840 -0.123 0.000 0.810 60 L CB 1.521 43.463 42.059 -0.196 0.000 1.231 60 L HN 0.742 nan 8.230 nan 0.000 0.423 61 N N 0.804 119.459 118.700 -0.075 0.000 2.166 61 N HA -0.149 4.591 4.740 0.000 0.000 0.186 61 N C 1.787 177.302 175.510 0.009 0.000 1.019 61 N CA 1.530 54.565 53.050 -0.025 0.000 0.856 61 N CB 0.034 38.516 38.487 -0.009 0.000 0.993 61 N HN 0.716 nan 8.380 nan 0.000 0.426 62 S N -0.195 115.506 115.700 0.003 0.000 2.595 62 S HA 0.023 4.493 4.470 0.000 0.000 0.235 62 S C 1.421 176.077 174.600 0.094 0.000 0.974 62 S CA 0.423 58.658 58.200 0.058 0.000 0.942 62 S CB -0.269 62.981 63.200 0.083 0.000 0.766 62 S HN 0.267 nan 8.310 nan 0.000 0.536 63 L N 0.117 121.396 121.223 0.093 0.000 2.808 63 L HA 0.423 4.763 4.340 0.000 0.000 0.246 63 L C 0.438 177.459 176.870 0.253 0.000 1.153 63 L CA -0.204 54.743 54.840 0.179 0.000 0.956 63 L CB 0.048 42.215 42.059 0.179 0.000 1.270 63 L HN 0.304 nan 8.230 nan 0.000 0.528 64 M N 0.258 119.948 119.600 0.150 0.000 2.228 64 M HA 0.230 4.710 4.480 0.000 0.000 0.326 64 M C -0.693 175.786 176.300 0.298 0.000 1.122 64 M CA 0.267 55.626 55.300 0.098 0.000 1.161 64 M CB 0.763 33.374 32.600 0.019 0.000 1.437 64 M HN 0.134 nan 8.290 nan 0.000 0.465 65 W N 0.556 121.896 121.300 0.067 0.000 3.153 65 W HA 0.442 5.102 4.660 0.000 0.000 0.316 65 W C -2.130 174.474 176.519 0.141 0.000 1.255 65 W CA -1.002 56.398 57.345 0.090 0.000 1.192 65 W CB 0.416 29.866 29.460 -0.017 0.000 1.400 65 W HN 0.439 nan 8.180 nan 0.000 0.568 66 D N 2.858 123.482 120.400 0.374 0.000 2.313 66 D HA 0.363 5.003 4.640 0.000 0.000 0.239 66 D C -1.510 175.004 176.300 0.356 0.000 1.142 66 D CA -2.452 51.670 54.000 0.204 0.000 0.847 66 D CB 2.041 42.931 40.800 0.150 0.000 1.082 66 D HN 0.094 nan 8.370 nan 0.000 0.480 67 P HA -0.109 nan 4.420 nan 0.000 0.219 67 P C 0.868 178.271 177.300 0.172 0.000 1.146 67 P CA 0.752 63.983 63.100 0.217 0.000 0.808 67 P CB 0.330 31.984 31.700 -0.078 0.000 0.779 68 N N -0.362 118.390 118.700 0.087 0.000 2.244 68 N HA -0.128 4.612 4.740 0.000 0.000 0.183 68 N C 1.429 176.953 175.510 0.023 0.000 1.016 68 N CA 1.050 54.125 53.050 0.042 0.000 0.866 68 N CB -0.447 38.047 38.487 0.011 0.000 0.980 68 N HN 0.364 nan 8.380 nan 0.000 0.430 69 E N -0.849 119.372 120.200 0.034 0.000 2.427 69 E HA -0.044 4.306 4.350 0.000 0.000 0.196 69 E C -0.161 176.210 176.600 -0.382 0.000 1.028 69 E CA 0.439 56.737 56.400 -0.169 0.000 0.864 69 E CB 0.163 29.740 29.700 -0.206 0.000 0.813 69 E HN 0.433 nan 8.360 nan 0.000 0.514 70 Y N -0.393 119.939 120.300 0.053 0.000 2.577 70 Y HA 0.296 4.846 4.550 0.000 0.000 0.307 70 Y C 0.685 176.594 175.900 0.015 0.000 0.940 70 Y CA -0.342 57.758 58.100 -0.001 0.000 1.132 70 Y CB 1.302 39.717 38.460 -0.075 0.000 1.184 70 Y HN -0.006 nan 8.280 nan 0.000 0.611 71 G N 1.438 110.295 108.800 0.096 0.000 2.295 71 G HA2 -0.361 3.599 3.960 0.000 0.000 0.287 71 G HA3 -0.361 3.599 3.960 0.000 0.000 0.287 71 G C 0.395 175.347 174.900 0.087 0.000 1.055 71 G CA 0.467 45.609 45.100 0.069 0.000 0.922 71 G HN 0.612 nan 8.290 nan 0.000 0.503 72 N N -2.016 116.742 118.700 0.097 0.000 2.708 72 N HA -0.189 4.551 4.740 0.000 0.000 0.251 72 N C 0.633 176.211 175.510 0.114 0.000 1.123 72 N CA 1.593 54.689 53.050 0.078 0.000 0.739 72 N CB -1.072 37.440 38.487 0.042 0.000 1.113 72 N HN 0.784 nan 8.380 nan 0.000 0.561 73 I N 1.129 121.819 120.570 0.201 0.000 2.471 73 I HA 0.004 4.174 4.170 0.000 0.000 0.286 73 I C 1.936 178.287 176.117 0.391 0.000 1.079 73 I CA 0.341 61.801 61.300 0.268 0.000 1.398 73 I CB 1.021 39.178 38.000 0.262 0.000 1.403 73 I HN 0.148 nan 8.210 nan 0.000 0.530 74 T N 0.469 115.204 114.554 0.301 0.000 3.023 74 T HA 0.162 4.512 4.350 0.000 0.000 0.249 74 T C -0.056 174.895 174.700 0.418 0.000 1.050 74 T CA 0.077 62.342 62.100 0.275 0.000 1.088 74 T CB 0.007 68.971 68.868 0.160 0.000 0.946 74 T HN 0.716 nan 8.240 nan 0.000 0.480 75 D N 0.503 121.167 120.400 0.439 0.000 2.685 75 D HA 0.495 5.135 4.640 0.000 0.000 0.236 75 D C -0.996 175.522 176.300 0.365 0.000 1.233 75 D CA -1.094 53.144 54.000 0.397 0.000 0.760 75 D CB 0.461 41.339 40.800 0.131 0.000 1.410 75 D HN 0.325 nan 8.370 nan 0.000 0.439 76 F N -2.068 117.987 119.950 0.175 0.000 2.640 76 F HA 0.833 5.360 4.527 0.000 0.000 0.324 76 F C -0.542 175.307 175.800 0.082 0.000 1.077 76 F CA -1.259 56.789 58.000 0.081 0.000 0.965 76 F CB 1.265 40.267 39.000 0.004 0.000 1.351 76 F HN 0.108 nan 8.300 nan 0.000 0.487 77 R N 0.698 121.322 120.500 0.206 0.000 2.540 77 R HA 0.765 5.105 4.340 0.000 0.000 0.287 77 R C -0.727 175.734 176.300 0.269 0.000 0.980 77 R CA -0.657 55.513 56.100 0.115 0.000 0.966 77 R CB 1.331 31.688 30.300 0.096 0.000 1.106 77 R HN 0.963 nan 8.270 nan 0.000 0.480 78 T N -0.930 113.733 114.554 0.182 0.000 2.786 78 T HA 0.169 4.519 4.350 0.000 0.000 0.316 78 T C -0.997 173.758 174.700 0.092 0.000 1.503 78 T CA -0.448 61.782 62.100 0.217 0.000 1.019 78 T CB 1.469 70.595 68.868 0.431 0.000 1.415 78 T HN 0.531 nan 8.240 nan 0.000 0.496 79 S N 1.045 116.771 115.700 0.044 0.000 2.562 79 S HA 0.449 4.919 4.470 0.000 0.000 0.281 79 S C 1.632 176.186 174.600 -0.076 0.000 1.333 79 S CA 0.240 58.435 58.200 -0.007 0.000 1.052 79 S CB 0.447 63.633 63.200 -0.023 0.000 0.884 79 S HN 0.936 nan 8.310 nan 0.000 0.506 80 A N 4.147 126.895 122.820 -0.120 0.000 2.178 80 A HA 0.140 4.460 4.320 0.000 0.000 0.218 80 A C 2.082 179.544 177.584 -0.204 0.000 1.157 80 A CA 1.545 53.412 52.037 -0.284 0.000 0.689 80 A CB -0.884 17.805 19.000 -0.518 0.000 0.787 80 A HN 1.164 nan 8.150 nan 0.000 0.465 81 A N -0.633 122.105 122.820 -0.137 0.000 2.178 81 A HA 0.069 4.389 4.320 0.000 0.000 0.211 81 A C 1.321 178.818 177.584 -0.144 0.000 1.157 81 A CA 1.050 53.017 52.037 -0.117 0.000 0.780 81 A CB -0.145 18.808 19.000 -0.079 0.000 0.828 81 A HN 0.363 nan 8.150 nan 0.000 0.476 82 D N -0.034 120.240 120.400 -0.209 0.000 2.347 82 D HA 0.124 4.764 4.640 0.000 0.000 0.215 82 D C 0.776 176.813 176.300 -0.439 0.000 0.976 82 D CA 0.760 54.517 54.000 -0.406 0.000 0.884 82 D CB 0.072 40.516 40.800 -0.594 0.000 0.915 82 D HN 0.732 nan 8.370 nan 0.000 0.526 83 I N -4.939 115.524 120.570 -0.179 0.000 3.174 83 I HA 0.497 4.667 4.170 0.000 0.000 0.313 83 I C -0.979 175.221 176.117 0.139 0.000 1.155 83 I CA -1.533 59.787 61.300 0.034 0.000 0.977 83 I CB 1.860 39.954 38.000 0.155 0.000 1.248 83 I HN -0.229 nan 8.210 nan 0.000 0.453 84 W N 3.469 124.835 121.300 0.110 0.000 2.218 84 W HA 0.589 5.249 4.660 0.000 0.000 0.326 84 W C -0.632 175.861 176.519 -0.044 0.000 1.276 84 W CA 0.582 57.971 57.345 0.074 0.000 1.210 84 W CB 1.058 30.651 29.460 0.222 0.000 1.143 84 W HN 0.753 nan 8.180 nan 0.000 0.563 85 T N 4.060 117.957 114.554 -1.095 0.000 2.912 85 T HA 0.520 4.870 4.350 0.000 0.000 0.299 85 T C -2.766 170.804 174.700 -1.882 0.000 1.052 85 T CA -2.227 59.092 62.100 -1.303 0.000 0.996 85 T CB 1.572 70.058 68.868 -0.636 0.000 1.070 85 T HN 0.189 nan 8.240 nan 0.000 0.465 86 P HA 0.227 nan 4.420 nan 0.000 0.275 86 P C 0.028 177.097 177.300 -0.384 0.000 1.227 86 P CA -0.346 62.212 63.100 -0.903 0.000 0.781 86 P CB 0.405 31.840 31.700 -0.441 0.000 0.906 87 D N 3.318 123.651 120.400 -0.113 0.000 3.008 87 D HA 0.001 4.641 4.640 0.000 0.000 0.242 87 D C 0.039 176.435 176.300 0.161 0.000 1.222 87 D CA -0.066 53.960 54.000 0.043 0.000 0.883 87 D CB -0.493 40.401 40.800 0.156 0.000 1.110 87 D HN 0.091 nan 8.370 nan 0.000 0.455 88 I N 1.177 121.821 120.570 0.125 0.000 2.587 88 I HA 0.071 4.241 4.170 0.000 0.000 0.284 88 I C 0.625 176.905 176.117 0.271 0.000 1.134 88 I CA 0.469 61.897 61.300 0.215 0.000 1.410 88 I CB 0.060 38.161 38.000 0.169 0.000 1.392 88 I HN 0.018 nan 8.210 nan 0.000 0.545 89 T N 5.025 119.792 114.554 0.354 0.000 2.916 89 T HA 0.630 4.980 4.350 0.000 0.000 0.305 89 T C -0.277 174.576 174.700 0.255 0.000 1.119 89 T CA -0.572 61.727 62.100 0.332 0.000 1.008 89 T CB 2.163 71.237 68.868 0.344 0.000 1.129 89 T HN 0.674 nan 8.240 nan 0.000 0.480 90 A N 1.524 124.399 122.820 0.092 0.000 2.328 90 A HA 0.591 4.911 4.320 0.000 0.000 0.284 90 A C 0.167 177.818 177.584 0.111 0.000 1.160 90 A CA -0.286 51.567 52.037 -0.305 0.000 0.818 90 A CB 0.117 18.854 19.000 -0.438 0.000 1.087 90 A HN 0.871 nan 8.150 nan 0.000 0.504 91 Y N 1.533 121.764 120.300 -0.115 0.000 2.269 91 Y HA -0.058 4.492 4.550 0.000 0.000 0.294 91 Y C 2.357 178.282 175.900 0.041 0.000 1.120 91 Y CA 1.289 59.429 58.100 0.065 0.000 1.159 91 Y CB -0.801 37.687 38.460 0.046 0.000 1.024 91 Y HN 0.673 nan 8.280 nan 0.000 0.532 92 S N 0.168 115.950 115.700 0.137 0.000 2.685 92 S HA 0.115 4.585 4.470 0.000 0.000 0.240 92 S C 0.532 175.209 174.600 0.129 0.000 0.967 92 S CA -0.347 57.928 58.200 0.125 0.000 1.009 92 S CB -1.101 62.179 63.200 0.134 0.000 0.776 92 S HN 0.260 nan 8.310 nan 0.000 0.467 93 S N 1.593 117.351 115.700 0.097 0.000 2.568 93 S HA 0.257 4.727 4.470 0.000 0.000 0.282 93 S C 0.971 175.616 174.600 0.075 0.000 1.338 93 S CA 0.091 58.349 58.200 0.098 0.000 1.045 93 S CB 0.815 64.051 63.200 0.059 0.000 0.873 93 S HN 0.572 nan 8.310 nan 0.000 0.516 94 T N -0.891 113.703 114.554 0.066 0.000 3.043 94 T HA 0.391 4.741 4.350 0.000 0.000 0.272 94 T C 0.300 175.014 174.700 0.022 0.000 0.990 94 T CA -0.518 61.603 62.100 0.035 0.000 0.897 94 T CB -0.085 68.795 68.868 0.020 0.000 1.111 94 T HN 0.665 nan 8.240 nan 0.000 0.529 95 R N 1.088 121.605 120.500 0.029 0.000 2.668 95 R HA 0.514 4.854 4.340 0.000 0.000 0.272 95 R C -3.187 173.122 176.300 0.015 0.000 1.019 95 R CA -1.943 54.167 56.100 0.016 0.000 0.894 95 R CB 1.519 31.829 30.300 0.016 0.000 1.228 95 R HN 0.032 nan 8.270 nan 0.000 0.460 96 P HA -0.075 nan 4.420 nan 0.000 0.260 96 P C -0.295 177.010 177.300 0.008 0.000 1.185 96 P CA -0.142 62.953 63.100 -0.008 0.000 0.763 96 P CB 0.436 32.125 31.700 -0.018 0.000 0.776 97 V N 4.686 124.612 119.914 0.021 0.000 2.644 97 V HA -0.076 4.044 4.120 0.000 0.000 0.305 97 V C 0.037 176.134 176.094 0.005 0.000 1.053 97 V CA 0.397 62.717 62.300 0.033 0.000 1.186 97 V CB -0.147 31.715 31.823 0.066 0.000 0.895 97 V HN 0.448 nan 8.190 nan 0.000 0.490 98 Q N 5.188 124.982 119.800 -0.010 0.000 2.256 98 Q HA 0.489 4.829 4.340 0.000 0.000 0.254 98 Q C -0.648 175.323 176.000 -0.047 0.000 0.916 98 Q CA -0.702 55.086 55.803 -0.026 0.000 0.932 98 Q CB 1.959 30.680 28.738 -0.029 0.000 1.207 98 Q HN 0.711 nan 8.270 nan 0.000 0.426 99 V N 3.883 123.775 119.914 -0.036 0.000 2.465 99 V HA 0.035 4.155 4.120 0.000 0.000 0.279 99 V C 0.392 176.453 176.094 -0.055 0.000 1.045 99 V CA -0.145 62.128 62.300 -0.045 0.000 0.938 99 V CB 1.217 33.032 31.823 -0.013 0.000 0.986 99 V HN 0.721 nan 8.190 nan 0.000 0.467 100 L N 3.850 125.024 121.223 -0.081 0.000 2.609 100 L HA 0.262 4.602 4.340 0.000 0.000 0.230 100 L C 1.109 177.938 176.870 -0.068 0.000 1.087 100 L CA 0.849 55.641 54.840 -0.080 0.000 0.874 100 L CB 0.152 42.146 42.059 -0.108 0.000 1.114 100 L HN 0.832 nan 8.230 nan 0.000 0.488 101 S N -1.809 113.850 115.700 -0.068 0.000 2.715 101 S HA 0.790 5.260 4.470 0.000 0.000 0.307 101 S C -2.725 171.863 174.600 -0.020 0.000 1.119 101 S CA -1.293 56.873 58.200 -0.055 0.000 0.937 101 S CB 1.328 64.476 63.200 -0.087 0.000 1.150 101 S HN -0.156 nan 8.310 nan 0.000 0.521 102 P HA 0.238 nan 4.420 nan 0.000 0.269 102 P C -0.701 176.662 177.300 0.106 0.000 1.215 102 P CA -0.239 62.885 63.100 0.040 0.000 0.780 102 P CB 0.236 31.959 31.700 0.037 0.000 0.898 103 Q N 2.041 121.928 119.800 0.146 0.000 3.207 103 Q HA 0.298 4.638 4.340 0.000 0.000 0.335 103 Q C -0.225 175.920 176.000 0.242 0.000 1.374 103 Q CA 0.270 56.237 55.803 0.273 0.000 1.023 103 Q CB -0.394 28.435 28.738 0.150 0.000 1.576 103 Q HN 0.475 nan 8.270 nan 0.000 0.515 104 I N 0.128 120.889 120.570 0.318 0.000 2.545 104 I HA 0.648 4.818 4.170 0.000 0.000 0.292 104 I C -0.261 176.036 176.117 0.299 0.000 1.040 104 I CA -0.993 60.430 61.300 0.204 0.000 1.068 104 I CB 2.047 40.122 38.000 0.124 0.000 1.251 104 I HN 0.163 nan 8.210 nan 0.000 0.424 105 A N 5.295 128.213 122.820 0.163 0.000 2.344 105 A HA 0.904 5.224 4.320 0.000 0.000 0.307 105 A C -1.082 176.502 177.584 0.000 0.000 1.151 105 A CA -0.583 51.544 52.037 0.150 0.000 0.842 105 A CB 1.841 20.859 19.000 0.029 0.000 1.350 105 A HN 0.396 nan 8.150 nan 0.000 0.459 106 V N 1.174 121.040 119.914 -0.080 0.000 2.349 106 V HA 0.359 4.479 4.120 0.000 0.000 0.284 106 V C -0.548 175.379 176.094 -0.278 0.000 1.014 106 V CA -0.470 61.729 62.300 -0.169 0.000 0.826 106 V CB 1.048 32.805 31.823 -0.110 0.000 1.009 106 V HN 0.603 nan 8.190 nan 0.000 0.431 107 V N 4.421 124.053 119.914 -0.470 0.000 2.465 107 V HA 0.511 4.631 4.120 0.000 0.000 0.279 107 V C 0.536 176.476 176.094 -0.257 0.000 1.045 107 V CA 0.007 62.047 62.300 -0.433 0.000 0.938 107 V CB 1.669 33.152 31.823 -0.566 0.000 0.986 107 V HN 0.919 nan 8.190 nan 0.000 0.467 108 T N 2.946 117.401 114.554 -0.165 0.000 2.932 108 T HA 0.334 4.684 4.350 0.000 0.000 0.289 108 T C 1.132 175.504 174.700 -0.547 0.000 1.039 108 T CA -0.311 61.668 62.100 -0.201 0.000 1.024 108 T CB 1.214 69.927 68.868 -0.258 0.000 1.090 108 T HN 0.888 nan 8.240 nan 0.000 0.496 109 H N 1.389 119.925 119.070 -0.890 0.000 2.489 109 H HA -0.096 4.460 4.556 0.000 0.000 0.293 109 H C 1.064 175.880 175.328 -0.852 0.000 1.066 109 H CA 1.705 56.743 56.048 -1.684 0.000 1.305 109 H CB -0.235 28.651 29.762 -1.459 0.000 1.386 109 H HN 0.643 nan 8.280 nan 0.000 0.551 110 D N 0.254 120.072 120.400 -0.969 0.000 2.378 110 D HA 0.037 4.677 4.640 0.000 0.000 0.227 110 D C 1.593 177.697 176.300 -0.327 0.000 1.012 110 D CA 0.917 54.585 54.000 -0.554 0.000 0.905 110 D CB -0.578 39.916 40.800 -0.509 0.000 0.895 110 D HN 0.631 nan 8.370 nan 0.000 0.532 111 G N 0.050 108.661 108.800 -0.314 0.000 2.157 111 G HA2 -0.246 3.714 3.960 0.000 0.000 0.239 111 G HA3 -0.246 3.714 3.960 0.000 0.000 0.239 111 G C 0.247 175.040 174.900 -0.178 0.000 0.982 111 G CA 0.295 45.302 45.100 -0.155 0.000 0.650 111 G HN 0.821 nan 8.290 nan 0.000 0.527 112 S N -0.700 114.850 115.700 -0.251 0.000 2.562 112 S HA 0.749 5.219 4.470 0.000 0.000 0.275 112 S C -0.031 174.347 174.600 -0.371 0.000 1.281 112 S CA -0.260 57.766 58.200 -0.289 0.000 1.045 112 S CB 2.652 65.696 63.200 -0.259 0.000 0.962 112 S HN 1.085 nan 8.310 nan 0.000 0.503 113 V N 4.053 123.608 119.914 -0.598 0.000 2.540 113 V HA 0.515 4.635 4.120 0.000 0.000 0.302 113 V C -0.293 175.372 176.094 -0.714 0.000 1.035 113 V CA -0.682 61.176 62.300 -0.735 0.000 0.873 113 V CB 1.530 32.653 31.823 -1.167 0.000 0.992 113 V HN 1.042 nan 8.190 nan 0.000 0.428 114 M N 5.709 125.065 119.600 -0.406 0.000 2.227 114 M HA 0.699 5.179 4.480 0.000 0.000 0.335 114 M C -2.037 174.229 176.300 -0.056 0.000 1.053 114 M CA -0.524 54.635 55.300 -0.236 0.000 0.973 114 M CB 1.477 33.983 32.600 -0.156 0.000 1.623 114 M HN 0.653 nan 8.290 nan 0.000 0.434 115 F N 7.100 126.953 119.950 -0.162 0.000 2.562 115 F HA 0.584 5.111 4.527 0.000 0.000 0.319 115 F C -1.729 174.061 175.800 -0.017 0.000 1.154 115 F CA -1.045 56.930 58.000 -0.042 0.000 0.931 115 F CB 1.297 40.352 39.000 0.092 0.000 1.198 115 F HN 0.481 nan 8.300 nan 0.000 0.444 116 I N 8.097 128.330 120.570 -0.561 0.000 2.698 116 I HA 0.261 4.431 4.170 0.000 0.000 0.276 116 I C -2.632 173.151 176.117 -0.557 0.000 1.166 116 I CA -1.557 59.461 61.300 -0.471 0.000 1.101 116 I CB 1.009 38.869 38.000 -0.233 0.000 1.305 116 I HN 0.296 nan 8.210 nan 0.000 0.526 117 P HA 0.306 nan 4.420 nan 0.000 0.280 117 P C -0.343 176.799 177.300 -0.263 0.000 1.244 117 P CA -0.075 62.738 63.100 -0.478 0.000 0.784 117 P CB 1.878 33.314 31.700 -0.440 0.000 0.913 118 A N 3.985 126.684 122.820 -0.201 0.000 2.309 118 A HA 0.469 4.789 4.320 0.000 0.000 0.298 118 A C -0.076 177.370 177.584 -0.229 0.000 1.165 118 A CA -0.348 51.572 52.037 -0.194 0.000 0.821 118 A CB 0.488 19.398 19.000 -0.151 0.000 1.102 118 A HN 0.593 nan 8.150 nan 0.000 0.500 119 Q N 0.548 120.115 119.800 -0.388 0.000 2.389 119 Q HA 0.466 4.806 4.340 0.000 0.000 0.277 119 Q C -0.866 174.860 176.000 -0.457 0.000 1.082 119 Q CA -0.758 54.804 55.803 -0.403 0.000 0.810 119 Q CB 2.946 31.430 28.738 -0.423 0.000 1.374 119 Q HN 0.765 nan 8.270 nan 0.000 0.422 120 R N 2.107 122.467 120.500 -0.233 0.000 2.265 120 R HA 0.481 4.821 4.340 0.000 0.000 0.328 120 R C -1.580 174.700 176.300 -0.032 0.000 0.969 120 R CA -0.537 55.480 56.100 -0.138 0.000 0.832 120 R CB 0.688 30.944 30.300 -0.073 0.000 1.139 120 R HN 0.529 nan 8.270 nan 0.000 0.457 121 L N 2.561 123.828 121.223 0.073 0.000 2.346 121 L HA 0.505 4.845 4.340 0.000 0.000 0.274 121 L C -1.177 175.845 176.870 0.254 0.000 1.007 121 L CA 0.019 54.987 54.840 0.214 0.000 0.818 121 L CB 2.432 44.751 42.059 0.433 0.000 1.284 121 L HN 0.490 nan 8.230 nan 0.000 0.424 122 S N 4.680 120.505 115.700 0.208 0.000 2.530 122 S HA 0.729 5.199 4.470 0.000 0.000 0.322 122 S C -0.903 173.831 174.600 0.223 0.000 1.085 122 S CA -0.385 57.918 58.200 0.171 0.000 1.096 122 S CB 0.384 63.621 63.200 0.061 0.000 0.988 122 S HN 0.502 nan 8.310 nan 0.000 0.466 123 F N 0.439 120.398 119.950 0.015 0.000 2.631 123 F HA 0.732 5.259 4.527 0.000 0.000 0.328 123 F C -0.613 175.188 175.800 0.002 0.000 1.067 123 F CA -1.832 56.166 58.000 -0.002 0.000 0.969 123 F CB 0.680 39.664 39.000 -0.028 0.000 1.332 123 F HN 0.274 nan 8.300 nan 0.000 0.490 124 M N 2.720 122.330 119.600 0.016 0.000 2.184 124 M HA 0.393 4.873 4.480 0.000 0.000 0.351 124 M C -0.821 175.410 176.300 -0.115 0.000 1.395 124 M CA 0.009 55.268 55.300 -0.069 0.000 1.117 124 M CB 0.561 33.178 32.600 0.029 0.000 1.708 124 M HN 0.725 nan 8.290 nan 0.000 0.468 125 c N 3.710 122.182 118.600 -0.213 0.000 2.817 125 c HA 0.266 4.836 4.570 0.000 0.000 0.385 125 c C -1.114 172.922 174.090 -0.091 0.000 1.050 125 c CA -0.902 55.336 56.329 -0.152 0.000 1.245 125 c CB 1.209 43.508 42.510 -0.351 0.000 1.706 125 c HN 0.888 nan 8.230 nan 0.000 0.488 126 D N 6.994 127.374 120.400 -0.034 0.000 2.365 126 D HA 0.310 4.950 4.640 0.000 0.000 0.237 126 D C -1.293 174.988 176.300 -0.032 0.000 1.190 126 D CA -1.643 52.339 54.000 -0.030 0.000 0.867 126 D CB 1.442 42.231 40.800 -0.018 0.000 1.050 126 D HN 0.528 nan 8.370 nan 0.000 0.491 127 P HA 0.042 nan 4.420 nan 0.000 0.257 127 P C -0.063 177.200 177.300 -0.061 0.000 1.325 127 P CA -0.239 62.831 63.100 -0.052 0.000 0.850 127 P CB -0.100 31.600 31.700 -0.000 0.000 1.324 128 T N 1.134 115.661 114.554 -0.044 0.000 2.778 128 T HA 0.280 4.630 4.350 0.000 0.000 0.282 128 T C 1.474 176.140 174.700 -0.056 0.000 0.983 128 T CA 1.710 63.788 62.100 -0.036 0.000 1.193 128 T CB -0.388 68.463 68.868 -0.027 0.000 0.938 128 T HN 0.402 nan 8.240 nan 0.000 0.523 129 G N 2.481 111.252 108.800 -0.048 0.000 2.179 129 G HA2 -0.270 3.690 3.960 0.000 0.000 0.220 129 G HA3 -0.270 3.690 3.960 0.000 0.000 0.220 129 G C 1.050 175.900 174.900 -0.084 0.000 0.990 129 G CA 0.098 45.163 45.100 -0.058 0.000 0.646 129 G HN 0.692 nan 8.290 nan 0.000 0.517 130 V N 1.826 121.681 119.914 -0.098 0.000 2.867 130 V HA -0.028 4.092 4.120 0.000 0.000 0.260 130 V C 2.150 178.236 176.094 -0.013 0.000 1.099 130 V CA 2.833 65.066 62.300 -0.112 0.000 1.122 130 V CB -0.158 31.631 31.823 -0.056 0.000 0.708 130 V HN 0.663 nan 8.190 nan 0.000 0.490 131 D N -0.442 119.954 120.400 -0.005 0.000 2.328 131 D HA 0.059 4.699 4.640 0.000 0.000 0.221 131 D C 1.060 177.350 176.300 -0.015 0.000 1.072 131 D CA 0.722 54.721 54.000 -0.002 0.000 0.850 131 D CB -0.066 40.736 40.800 0.003 0.000 0.922 131 D HN 0.602 nan 8.370 nan 0.000 0.516 132 S N -0.794 114.891 115.700 -0.026 0.000 2.647 132 S HA 0.279 4.749 4.470 0.000 0.000 0.284 132 S C 1.049 175.635 174.600 -0.024 0.000 1.134 132 S CA -0.606 57.579 58.200 -0.025 0.000 1.027 132 S CB 2.083 65.265 63.200 -0.030 0.000 1.180 132 S HN 0.025 nan 8.310 nan 0.000 0.521 133 E N 0.102 120.290 120.200 -0.021 0.000 2.127 133 E HA -0.054 4.296 4.350 0.000 0.000 0.191 133 E C 1.735 178.324 176.600 -0.019 0.000 0.964 133 E CA 0.620 57.011 56.400 -0.016 0.000 0.832 133 E CB -0.127 29.565 29.700 -0.013 0.000 0.790 133 E HN 0.789 nan 8.360 nan 0.000 0.465 134 E N 0.671 120.857 120.200 -0.024 0.000 2.482 134 E HA 0.018 4.368 4.350 0.000 0.000 0.196 134 E C 1.045 177.621 176.600 -0.041 0.000 1.047 134 E CA 0.815 57.200 56.400 -0.025 0.000 0.869 134 E CB -0.019 29.667 29.700 -0.023 0.000 0.836 134 E HN 0.271 nan 8.360 nan 0.000 0.520 135 G N 0.466 109.232 108.800 -0.057 0.000 2.645 135 G HA2 -0.277 3.683 3.960 0.000 0.000 0.246 135 G HA3 -0.277 3.683 3.960 0.000 0.000 0.246 135 G C -0.578 174.231 174.900 -0.152 0.000 1.322 135 G CA 0.058 45.094 45.100 -0.107 0.000 0.898 135 G HN 0.569 nan 8.290 nan 0.000 0.573 136 V N -0.426 119.321 119.914 -0.278 0.000 2.876 136 V HA 0.823 4.943 4.120 0.000 0.000 0.312 136 V C 0.102 176.063 176.094 -0.222 0.000 1.085 136 V CA 0.338 62.479 62.300 -0.264 0.000 0.945 136 V CB 2.288 33.911 31.823 -0.334 0.000 1.017 136 V HN 1.399 nan 8.190 nan 0.000 0.428 137 T N 4.824 119.335 114.554 -0.072 0.000 2.797 137 T HA 0.605 4.955 4.350 0.000 0.000 0.279 137 T C -0.775 173.982 174.700 0.095 0.000 0.991 137 T CA -0.219 61.902 62.100 0.035 0.000 0.979 137 T CB 1.019 69.905 68.868 0.030 0.000 0.943 137 T HN 0.820 nan 8.240 nan 0.000 0.444 138 c N 2.302 121.026 118.600 0.207 0.000 2.971 138 c HA 0.996 5.566 4.570 0.000 0.000 0.310 138 c C -0.464 173.763 174.090 0.228 0.000 1.285 138 c CA -0.279 56.197 56.329 0.246 0.000 1.593 138 c CB 1.349 44.074 42.510 0.359 0.000 2.076 138 c HN 1.090 nan 8.230 nan 0.000 0.472 139 A N 0.817 123.771 122.820 0.223 0.000 2.606 139 A HA 0.865 5.185 4.320 0.000 0.000 0.293 139 A C -1.594 176.005 177.584 0.025 0.000 1.082 139 A CA -0.427 51.656 52.037 0.076 0.000 0.685 139 A CB 1.579 20.594 19.000 0.025 0.000 1.284 139 A HN 1.656 nan 8.150 nan 0.000 0.408 140 V N 1.170 120.966 119.914 -0.196 0.000 2.777 140 V HA 0.570 4.690 4.120 0.000 0.000 0.306 140 V C -1.199 174.656 176.094 -0.397 0.000 1.112 140 V CA -0.694 61.406 62.300 -0.334 0.000 0.917 140 V CB 1.892 33.294 31.823 -0.702 0.000 1.018 140 V HN 0.904 nan 8.190 nan 0.000 0.426 141 K N 5.590 125.758 120.400 -0.388 0.000 2.172 141 K HA 0.612 4.932 4.320 0.000 0.000 0.276 141 K C -1.450 174.657 176.600 -0.821 0.000 1.013 141 K CA -0.113 55.925 56.287 -0.416 0.000 0.913 141 K CB 1.379 33.720 32.500 -0.264 0.000 1.055 141 K HN 0.558 nan 8.250 nan 0.000 0.461 142 F N 0.393 120.079 119.950 -0.440 0.000 2.508 142 F HA 0.635 5.162 4.527 0.000 0.000 0.325 142 F C 0.774 176.400 175.800 -0.289 0.000 1.090 142 F CA -0.342 57.453 58.000 -0.341 0.000 0.945 142 F CB 2.396 41.404 39.000 0.014 0.000 1.156 142 F HN 0.650 nan 8.300 nan 0.000 0.463 143 G N 0.223 109.019 108.800 -0.007 0.000 2.488 143 G HA2 0.396 4.356 3.960 0.000 0.000 0.301 143 G HA3 0.396 4.356 3.960 0.000 0.000 0.301 143 G C -1.662 173.480 174.900 0.403 0.000 1.339 143 G CA -0.848 44.383 45.100 0.219 0.000 0.803 143 G HN 0.619 nan 8.290 nan 0.000 0.482 144 S N -0.811 115.126 115.700 0.396 0.000 2.580 144 S HA 0.255 4.725 4.470 0.000 0.000 0.274 144 S C 0.742 175.623 174.600 0.467 0.000 1.329 144 S CA -0.203 58.246 58.200 0.416 0.000 1.036 144 S CB 0.537 63.973 63.200 0.393 0.000 0.919 144 S HN 0.593 nan 8.310 nan 0.000 0.515 145 W N 3.859 125.292 121.300 0.222 0.000 2.576 145 W HA 0.067 4.727 4.660 0.000 0.000 0.275 145 W C 1.120 177.669 176.519 0.050 0.000 1.241 145 W CA 1.136 58.550 57.345 0.114 0.000 1.328 145 W CB 0.195 29.702 29.460 0.077 0.000 1.092 145 W HN 0.702 nan 8.180 nan 0.000 0.586 146 V N -3.432 116.570 119.914 0.145 0.000 3.548 146 V HA 0.274 4.394 4.120 0.000 0.000 0.279 146 V C -0.451 175.575 176.094 -0.113 0.000 1.446 146 V CA -0.108 62.154 62.300 -0.063 0.000 1.023 146 V CB -0.782 30.960 31.823 -0.135 0.000 0.820 146 V HN -0.084 nan 8.190 nan 0.000 0.438 147 Y N 2.746 123.129 120.300 0.139 0.000 2.330 147 Y HA 0.714 5.264 4.550 0.000 0.000 0.336 147 Y C 1.104 177.043 175.900 0.065 0.000 1.036 147 Y CA -0.018 58.148 58.100 0.111 0.000 1.125 147 Y CB 1.711 40.258 38.460 0.144 0.000 1.194 147 Y HN 0.319 nan 8.280 nan 0.000 0.469 148 S N 0.665 116.422 115.700 0.096 0.000 2.671 148 S HA 0.379 4.849 4.470 0.000 0.000 0.272 148 S C 1.491 176.001 174.600 -0.149 0.000 1.174 148 S CA -0.245 57.778 58.200 -0.294 0.000 1.004 148 S CB 0.883 63.642 63.200 -0.736 0.000 1.077 148 S HN 0.875 nan 8.310 nan 0.000 0.553 149 G N -0.436 108.175 108.800 -0.315 0.000 2.509 149 G HA2 -0.024 3.936 3.960 0.000 0.000 0.218 149 G HA3 -0.024 3.936 3.960 0.000 0.000 0.218 149 G C 0.794 175.728 174.900 0.056 0.000 1.124 149 G CA 0.187 45.218 45.100 -0.115 0.000 0.776 149 G HN 0.557 nan 8.290 nan 0.000 0.547 150 F N 0.938 120.842 119.950 -0.076 0.000 2.293 150 F HA 0.121 4.648 4.527 0.000 0.000 0.300 150 F C 2.425 178.221 175.800 -0.007 0.000 1.086 150 F CA 0.834 58.814 58.000 -0.033 0.000 1.375 150 F CB -0.110 38.868 39.000 -0.037 0.000 1.045 150 F HN 0.225 nan 8.300 nan 0.000 0.516 151 E N -0.762 119.561 120.200 0.206 0.000 2.228 151 E HA 0.241 4.591 4.350 0.000 0.000 0.197 151 E C 0.244 176.849 176.600 0.008 0.000 0.909 151 E CA 0.443 56.914 56.400 0.118 0.000 0.911 151 E CB 0.628 30.479 29.700 0.251 0.000 0.887 151 E HN 0.066 nan 8.360 nan 0.000 0.481 152 I N 1.638 122.233 120.570 0.042 0.000 2.418 152 I HA 0.250 4.420 4.170 0.000 0.000 0.287 152 I C -1.013 175.147 176.117 0.072 0.000 1.008 152 I CA -0.896 60.421 61.300 0.028 0.000 1.104 152 I CB 1.659 39.684 38.000 0.041 0.000 1.264 152 I HN -0.044 nan 8.210 nan 0.000 0.438 153 D N 7.013 127.454 120.400 0.069 0.000 2.177 153 D HA 0.511 5.151 4.640 0.000 0.000 0.247 153 D C -0.791 175.560 176.300 0.085 0.000 1.063 153 D CA -0.091 53.953 54.000 0.073 0.000 0.867 153 D CB 1.368 42.208 40.800 0.067 0.000 1.168 153 D HN 0.298 nan 8.370 nan 0.000 0.445 154 L N 3.018 124.292 121.223 0.086 0.000 2.334 154 L HA 0.546 4.886 4.340 0.000 0.000 0.275 154 L C 0.202 177.115 176.870 0.072 0.000 1.036 154 L CA -0.750 54.144 54.840 0.090 0.000 0.807 154 L CB 1.490 43.610 42.059 0.103 0.000 1.231 154 L HN 0.341 nan 8.230 nan 0.000 0.438 155 K N 0.881 121.321 120.400 0.066 0.000 2.546 155 K HA 0.547 4.867 4.320 0.000 0.000 0.264 155 K C -1.325 175.299 176.600 0.041 0.000 0.937 155 K CA -0.546 55.771 56.287 0.050 0.000 0.833 155 K CB 2.307 34.834 32.500 0.046 0.000 1.378 155 K HN 0.657 nan 8.250 nan 0.000 0.432 156 T N -0.366 114.208 114.554 0.034 0.000 2.888 156 T HA 0.281 4.631 4.350 0.000 0.000 0.284 156 T C 0.222 174.930 174.700 0.014 0.000 1.017 156 T CA -0.781 61.334 62.100 0.024 0.000 1.022 156 T CB 1.466 70.353 68.868 0.032 0.000 1.013 156 T HN 0.491 nan 8.240 nan 0.000 0.465 157 D N 0.578 120.980 120.400 0.003 0.000 2.317 157 D HA 0.109 4.749 4.640 0.000 0.000 0.211 157 D C 0.830 177.132 176.300 0.003 0.000 0.966 157 D CA 1.109 55.108 54.000 -0.001 0.000 0.876 157 D CB 0.462 41.255 40.800 -0.011 0.000 0.927 157 D HN 0.747 nan 8.370 nan 0.000 0.519 158 T N -1.571 112.988 114.554 0.008 0.000 2.775 158 T HA 0.094 4.444 4.350 0.000 0.000 0.320 158 T C -0.731 173.979 174.700 0.015 0.000 1.597 158 T CA -0.639 61.467 62.100 0.010 0.000 1.022 158 T CB 1.268 70.140 68.868 0.006 0.000 1.485 158 T HN -0.403 nan 8.240 nan 0.000 0.494 159 D N 0.616 121.024 120.400 0.012 0.000 2.249 159 D HA 0.097 4.737 4.640 0.000 0.000 0.205 159 D C 0.344 176.649 176.300 0.010 0.000 0.962 159 D CA 0.920 54.927 54.000 0.012 0.000 0.860 159 D CB 0.337 41.142 40.800 0.008 0.000 0.955 159 D HN 0.363 nan 8.370 nan 0.000 0.505 160 Q N 1.016 120.822 119.800 0.010 0.000 2.322 160 Q HA 0.238 4.578 4.340 0.000 0.000 0.256 160 Q C -0.209 175.800 176.000 0.014 0.000 0.960 160 Q CA -0.439 55.369 55.803 0.007 0.000 0.934 160 Q CB 1.913 30.654 28.738 0.006 0.000 1.200 160 Q HN -0.073 nan 8.270 nan 0.000 0.435 161 V N 2.437 122.358 119.914 0.012 0.000 2.673 161 V HA -0.101 4.019 4.120 0.000 0.000 0.303 161 V C 0.656 176.769 176.094 0.032 0.000 1.046 161 V CA -0.044 62.273 62.300 0.028 0.000 1.126 161 V CB 0.458 32.286 31.823 0.008 0.000 0.934 161 V HN 0.623 nan 8.190 nan 0.000 0.487 162 D N 4.337 124.765 120.400 0.046 0.000 2.348 162 D HA 0.108 4.748 4.640 0.000 0.000 0.259 162 D C 0.533 176.877 176.300 0.073 0.000 1.296 162 D CA 0.275 54.303 54.000 0.046 0.000 0.931 162 D CB 0.426 41.249 40.800 0.037 0.000 1.067 162 D HN 0.491 nan 8.370 nan 0.000 0.503 163 L N 2.811 124.072 121.223 0.064 0.000 2.700 163 L HA 0.030 4.370 4.340 0.000 0.000 0.234 163 L C 2.111 179.053 176.870 0.120 0.000 1.156 163 L CA -0.062 54.835 54.840 0.095 0.000 0.946 163 L CB -0.067 42.002 42.059 0.017 0.000 1.216 163 L HN 0.340 nan 8.230 nan 0.000 0.493 164 S N -0.945 114.808 115.700 0.088 0.000 2.447 164 S HA -0.112 4.358 4.470 0.000 0.000 0.233 164 S C 1.480 176.137 174.600 0.095 0.000 1.006 164 S CA 0.963 59.209 58.200 0.076 0.000 0.957 164 S CB -0.167 63.063 63.200 0.049 0.000 0.773 164 S HN 0.454 nan 8.310 nan 0.000 0.507 165 S N -0.638 115.131 115.700 0.115 0.000 2.711 165 S HA 0.338 4.808 4.470 0.000 0.000 0.247 165 S C -0.412 174.272 174.600 0.141 0.000 1.079 165 S CA -0.863 57.399 58.200 0.104 0.000 1.050 165 S CB -0.751 62.485 63.200 0.060 0.000 0.885 165 S HN 0.477 nan 8.310 nan 0.000 0.498 166 Y N 2.944 123.291 120.300 0.079 0.000 2.377 166 Y HA 0.324 4.874 4.550 0.000 0.000 0.330 166 Y C 0.253 176.248 175.900 0.159 0.000 1.108 166 Y CA -1.026 57.138 58.100 0.106 0.000 1.308 166 Y CB 0.225 38.734 38.460 0.082 0.000 1.216 166 Y HN 0.434 nan 8.280 nan 0.000 0.518 167 Y N 6.357 126.385 120.300 -0.453 0.000 2.852 167 Y HA 0.017 4.567 4.550 0.000 0.000 0.343 167 Y C 1.029 176.911 175.900 -0.031 0.000 1.280 167 Y CA -0.222 57.739 58.100 -0.232 0.000 1.604 167 Y CB 0.194 38.476 38.460 -0.297 0.000 1.216 167 Y HN 0.835 nan 8.280 nan 0.000 0.541 168 A N 3.880 126.712 122.820 0.020 0.000 1.978 168 A HA -0.143 4.177 4.320 0.000 0.000 0.220 168 A C 1.849 179.216 177.584 -0.362 0.000 1.170 168 A CA 1.943 53.923 52.037 -0.095 0.000 0.636 168 A CB -0.398 18.600 19.000 -0.003 0.000 0.810 168 A HN 0.646 nan 8.150 nan 0.000 0.448 169 S N -0.396 114.694 115.700 -1.016 0.000 2.601 169 S HA 0.240 4.710 4.470 0.000 0.000 0.244 169 S C 0.538 174.644 174.600 -0.824 0.000 1.001 169 S CA 0.132 57.845 58.200 -0.812 0.000 0.984 169 S CB -0.081 62.791 63.200 -0.546 0.000 0.842 169 S HN 0.563 nan 8.310 nan 0.000 0.474 170 S N 1.732 116.998 115.700 -0.724 0.000 2.559 170 S HA 0.063 4.533 4.470 0.000 0.000 0.282 170 S C 1.428 176.022 174.600 -0.011 0.000 1.336 170 S CA -0.078 58.055 58.200 -0.111 0.000 1.037 170 S CB 0.440 63.711 63.200 0.119 0.000 0.853 170 S HN 0.195 nan 8.310 nan 0.000 0.523 171 K N 1.742 122.183 120.400 0.068 0.000 2.283 171 K HA 0.013 4.333 4.320 0.000 0.000 0.202 171 K C -0.398 176.023 176.600 -0.298 0.000 1.048 171 K CA 1.014 57.222 56.287 -0.132 0.000 0.948 171 K CB -0.181 32.212 32.500 -0.178 0.000 0.742 171 K HN 0.658 nan 8.250 nan 0.000 0.458 172 Y N 0.192 120.591 120.300 0.165 0.000 2.485 172 Y HA 0.295 4.845 4.550 0.000 0.000 0.345 172 Y C 0.056 176.099 175.900 0.239 0.000 0.998 172 Y CA -1.184 57.057 58.100 0.234 0.000 1.059 172 Y CB 1.627 40.285 38.460 0.330 0.000 1.234 172 Y HN -0.125 nan 8.280 nan 0.000 0.461 173 E N 3.221 123.610 120.200 0.316 0.000 2.171 173 E HA 0.398 4.748 4.350 0.000 0.000 0.271 173 E C -1.236 175.427 176.600 0.104 0.000 0.916 173 E CA -0.742 55.753 56.400 0.159 0.000 0.774 173 E CB 0.941 30.695 29.700 0.091 0.000 1.128 173 E HN 0.498 nan 8.360 nan 0.000 0.403 174 I N 6.410 126.911 120.570 -0.114 0.000 2.396 174 I HA 0.026 4.196 4.170 0.000 0.000 0.289 174 I C 1.125 177.212 176.117 -0.049 0.000 1.056 174 I CA 0.184 61.401 61.300 -0.138 0.000 1.365 174 I CB 0.772 38.516 38.000 -0.426 0.000 1.407 174 I HN 0.792 nan 8.210 nan 0.000 0.509 175 L N 4.483 125.719 121.223 0.023 0.000 2.298 175 L HA 0.083 4.423 4.340 0.000 0.000 0.209 175 L C 0.727 177.598 176.870 0.001 0.000 1.084 175 L CA 0.490 55.338 54.840 0.013 0.000 0.816 175 L CB -0.036 42.040 42.059 0.029 0.000 0.967 175 L HN 0.804 nan 8.230 nan 0.000 0.460 176 S N -0.892 114.812 115.700 0.006 0.000 2.565 176 S HA 0.762 5.232 4.470 0.000 0.000 0.274 176 S C -1.234 173.362 174.600 -0.006 0.000 1.144 176 S CA -0.323 57.874 58.200 -0.004 0.000 0.849 176 S CB 2.252 65.456 63.200 0.006 0.000 1.103 176 S HN 0.082 nan 8.310 nan 0.000 0.455 177 A N 1.290 124.098 122.820 -0.019 0.000 2.459 177 A HA 0.838 5.158 4.320 0.000 0.000 0.296 177 A C -0.618 176.949 177.584 -0.029 0.000 1.039 177 A CA -0.597 51.422 52.037 -0.030 0.000 0.698 177 A CB 1.836 20.809 19.000 -0.044 0.000 1.261 177 A HN 0.956 nan 8.150 nan 0.000 0.405 178 T N 2.499 117.027 114.554 -0.043 0.000 2.991 178 T HA 0.526 4.876 4.350 0.000 0.000 0.303 178 T C -1.149 173.518 174.700 -0.054 0.000 1.015 178 T CA -0.391 61.689 62.100 -0.034 0.000 1.007 178 T CB 1.313 70.168 68.868 -0.022 0.000 1.034 178 T HN 0.744 nan 8.240 nan 0.000 0.446 179 Q N 1.705 121.493 119.800 -0.020 0.000 2.341 179 Q HA 0.718 5.058 4.340 0.000 0.000 0.268 179 Q C -1.269 174.742 176.000 0.017 0.000 1.013 179 Q CA -1.040 54.762 55.803 -0.002 0.000 0.798 179 Q CB 1.405 30.188 28.738 0.074 0.000 1.253 179 Q HN 0.486 nan 8.270 nan 0.000 0.457 180 T N 1.090 115.653 114.554 0.015 0.000 2.937 180 T HA 0.359 4.709 4.350 0.000 0.000 0.297 180 T C -0.565 174.153 174.700 0.030 0.000 0.991 180 T CA -0.806 61.305 62.100 0.019 0.000 0.990 180 T CB 1.650 70.522 68.868 0.007 0.000 0.991 180 T HN 0.572 nan 8.240 nan 0.000 0.440 181 R N 2.478 122.999 120.500 0.035 0.000 2.489 181 R HA 0.233 4.573 4.340 0.000 0.000 0.287 181 R C -0.504 175.814 176.300 0.029 0.000 1.053 181 R CA 0.155 56.279 56.100 0.040 0.000 1.036 181 R CB 0.461 30.785 30.300 0.040 0.000 0.966 181 R HN 0.658 nan 8.270 nan 0.000 0.432 182 Q N 2.312 122.131 119.800 0.031 0.000 2.394 182 Q HA 0.432 4.772 4.340 0.000 0.000 0.273 182 Q C -1.464 174.539 176.000 0.005 0.000 1.089 182 Q CA -1.015 54.798 55.803 0.016 0.000 0.812 182 Q CB 3.108 31.856 28.738 0.017 0.000 1.353 182 Q HN 0.353 nan 8.270 nan 0.000 0.438 183 V N 2.466 122.357 119.914 -0.039 0.000 2.349 183 V HA 0.240 4.360 4.120 0.000 0.000 0.284 183 V C -0.817 175.139 176.094 -0.230 0.000 1.014 183 V CA -0.636 61.590 62.300 -0.122 0.000 0.826 183 V CB 1.525 33.251 31.823 -0.162 0.000 1.009 183 V HN 0.697 nan 8.190 nan 0.000 0.431 184 Q N 2.792 122.506 119.800 -0.144 0.000 2.256 184 Q HA 0.498 4.838 4.340 0.000 0.000 0.254 184 Q C -0.722 175.165 176.000 -0.189 0.000 0.916 184 Q CA -0.065 55.638 55.803 -0.167 0.000 0.932 184 Q CB 1.082 29.800 28.738 -0.034 0.000 1.207 184 Q HN 0.798 nan 8.270 nan 0.000 0.426 185 H N 1.027 120.029 119.070 -0.114 0.000 2.651 185 H HA 0.581 5.137 4.556 0.000 0.000 0.353 185 H C -1.157 174.006 175.328 -0.276 0.000 1.178 185 H CA -0.502 55.543 56.048 -0.005 0.000 1.224 185 H CB 1.087 30.837 29.762 -0.021 0.000 1.702 185 H HN 0.508 nan 8.280 nan 0.000 0.550 186 Y N -1.555 118.851 120.300 0.176 0.000 2.644 186 Y HA 0.165 4.715 4.550 0.000 0.000 0.338 186 Y C 1.009 176.948 175.900 0.065 0.000 1.119 186 Y CA -0.976 57.174 58.100 0.083 0.000 1.060 186 Y CB 1.418 39.897 38.460 0.031 0.000 1.294 186 Y HN 0.667 nan 8.280 nan 0.000 0.472 187 S N -1.415 114.400 115.700 0.191 0.000 2.458 187 S HA -0.105 4.365 4.470 0.000 0.000 0.223 187 S C 1.712 176.375 174.600 0.105 0.000 1.019 187 S CA 0.678 58.943 58.200 0.110 0.000 0.937 187 S CB -0.928 62.313 63.200 0.069 0.000 0.788 187 S HN 0.878 nan 8.310 nan 0.000 0.511 188 C N 1.406 120.780 119.300 0.123 0.000 2.432 188 C HA 0.379 4.839 4.460 0.000 0.000 0.282 188 C C 0.827 175.850 174.990 0.055 0.000 1.388 188 C CA -0.890 58.167 59.018 0.066 0.000 1.777 188 C CB -2.092 25.666 27.740 0.030 0.000 1.882 188 C HN 0.674 nan 8.230 nan 0.000 0.520 189 C N -1.108 118.248 119.300 0.093 0.000 2.752 189 C HA 0.457 4.917 4.460 0.000 0.000 0.360 189 C C -1.716 173.346 174.990 0.120 0.000 1.081 189 C CA -0.819 58.251 59.018 0.086 0.000 1.272 189 C CB 0.729 28.502 27.740 0.055 0.000 1.754 189 C HN 0.135 nan 8.230 nan 0.000 0.483 190 P HA -0.074 nan 4.420 nan 0.000 0.225 190 P C 0.413 177.730 177.300 0.029 0.000 1.148 190 P CA 1.285 64.456 63.100 0.118 0.000 0.779 190 P CB 0.151 31.961 31.700 0.183 0.000 0.780 191 E N 0.588 120.705 120.200 -0.139 0.000 2.283 191 E HA 0.278 4.628 4.350 0.000 0.000 0.278 191 E C -2.729 173.616 176.600 -0.426 0.000 1.027 191 E CA -2.808 53.176 56.400 -0.692 0.000 0.843 191 E CB 0.264 29.462 29.700 -0.837 0.000 1.062 191 E HN 0.060 nan 8.360 nan 0.000 0.401 192 P HA 0.152 nan 4.420 nan 0.000 0.275 192 P C -1.299 175.725 177.300 -0.460 0.000 1.227 192 P CA 0.014 62.946 63.100 -0.281 0.000 0.781 192 P CB 0.118 31.689 31.700 -0.214 0.000 0.906 193 Y N 1.750 122.006 120.300 -0.074 0.000 2.429 193 Y HA 0.542 5.092 4.550 0.000 0.000 0.342 193 Y C 0.114 176.016 175.900 0.003 0.000 1.004 193 Y CA -0.651 57.444 58.100 -0.010 0.000 1.075 193 Y CB 1.308 39.796 38.460 0.047 0.000 1.214 193 Y HN 0.149 nan 8.280 nan 0.000 0.455 194 I N 2.961 123.632 120.570 0.168 0.000 2.465 194 I HA 0.361 4.531 4.170 0.000 0.000 0.291 194 I C -0.905 175.313 176.117 0.168 0.000 1.014 194 I CA -0.732 60.640 61.300 0.121 0.000 1.093 194 I CB 1.746 39.793 38.000 0.079 0.000 1.267 194 I HN 0.681 nan 8.210 nan 0.000 0.431 195 D N 4.255 124.732 120.400 0.127 0.000 2.552 195 D HA 0.686 5.326 4.640 0.000 0.000 0.239 195 D C -1.424 174.922 176.300 0.077 0.000 1.139 195 D CA -0.715 53.346 54.000 0.101 0.000 0.914 195 D CB 1.804 42.645 40.800 0.068 0.000 1.461 195 D HN 0.126 nan 8.370 nan 0.000 0.462 196 V N 1.217 121.185 119.914 0.089 0.000 2.384 196 V HA 0.405 4.525 4.120 0.000 0.000 0.287 196 V C -0.484 175.648 176.094 0.063 0.000 1.020 196 V CA -0.863 61.496 62.300 0.098 0.000 0.850 196 V CB 1.115 33.041 31.823 0.172 0.000 0.987 196 V HN 0.598 nan 8.190 nan 0.000 0.436 197 N N 4.017 122.724 118.700 0.012 0.000 2.414 197 N HA 0.312 5.052 4.740 0.000 0.000 0.256 197 N C -0.875 174.585 175.510 -0.082 0.000 1.029 197 N CA -0.384 52.645 53.050 -0.034 0.000 0.948 197 N CB 1.174 39.647 38.487 -0.024 0.000 1.102 197 N HN 0.560 nan 8.380 nan 0.000 0.496 198 L N 5.289 126.421 121.223 -0.152 0.000 2.260 198 L HA 0.461 4.801 4.340 0.000 0.000 0.289 198 L C -1.187 175.569 176.870 -0.190 0.000 1.057 198 L CA -0.409 54.265 54.840 -0.278 0.000 0.811 198 L CB 0.798 42.553 42.059 -0.507 0.000 1.184 198 L HN 0.287 nan 8.230 nan 0.000 0.429 199 V N 6.467 126.306 119.914 -0.124 0.000 2.385 199 V HA 0.401 4.521 4.120 0.000 0.000 0.277 199 V C -0.371 175.716 176.094 -0.011 0.000 1.012 199 V CA -0.684 61.589 62.300 -0.045 0.000 0.832 199 V CB 1.394 33.205 31.823 -0.019 0.000 1.028 199 V HN 0.596 nan 8.190 nan 0.000 0.436 200 V N 3.380 123.315 119.914 0.034 0.000 2.513 200 V HA 0.718 4.838 4.120 0.000 0.000 0.299 200 V C -0.416 175.817 176.094 0.232 0.000 1.035 200 V CA -0.553 61.798 62.300 0.085 0.000 0.889 200 V CB 1.706 33.546 31.823 0.028 0.000 0.988 200 V HN 0.851 nan 8.190 nan 0.000 0.440 201 K N 6.064 126.582 120.400 0.198 0.000 2.307 201 K HA 0.693 5.013 4.320 0.000 0.000 0.263 201 K C -1.277 175.484 176.600 0.268 0.000 0.973 201 K CA -0.576 55.824 56.287 0.188 0.000 0.846 201 K CB 1.269 33.812 32.500 0.072 0.000 1.100 201 K HN 0.831 nan 8.250 nan 0.000 0.438 202 F N 1.318 121.286 119.950 0.030 0.000 2.685 202 F HA 0.644 5.171 4.527 0.000 0.000 0.315 202 F C -1.252 174.607 175.800 0.099 0.000 1.126 202 F CA -1.198 56.836 58.000 0.056 0.000 0.950 202 F CB 0.989 40.034 39.000 0.075 0.000 1.360 202 F HN 0.581 nan 8.300 nan 0.000 0.469 203 R N -0.239 120.390 120.500 0.214 0.000 2.766 203 R HA 0.552 4.892 4.340 0.000 0.000 0.270 203 R C -1.364 175.087 176.300 0.252 0.000 1.035 203 R CA -1.042 55.130 56.100 0.120 0.000 0.911 203 R CB 1.672 31.988 30.300 0.027 0.000 1.243 203 R HN 0.765 nan 8.270 nan 0.000 0.460 204 E N 0.327 120.587 120.200 0.100 0.000 2.421 204 E HA 0.153 4.503 4.350 0.000 0.000 0.253 204 E C 0.359 176.930 176.600 -0.049 0.000 1.277 204 E CA -0.296 56.052 56.400 -0.086 0.000 0.968 204 E CB 0.856 30.480 29.700 -0.128 0.000 1.040 204 E HN 0.447 nan 8.360 nan 0.000 0.512 205 R N -0.452 119.992 120.500 -0.093 0.000 2.144 205 R HA 0.217 4.557 4.340 0.000 0.000 0.195 205 R C 0.666 176.940 176.300 -0.044 0.000 1.077 205 R CA 0.894 56.964 56.100 -0.051 0.000 1.120 205 R CB 0.726 30.993 30.300 -0.056 0.000 1.060 205 R HN 0.455 nan 8.270 nan 0.000 0.520 206 R N 0.000 120.468 120.500 -0.053 0.000 2.786 206 R HA 0.000 4.340 4.340 0.000 0.000 0.208 206 R CA 0.000 nan 56.100 nan 0.000 0.921 206 R CB 0.000 nan 30.300 nan 0.000 0.687 206 R HN 0.000 nan 8.270 nan 0.000 0.535