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 3iu7_1_A DATA FIRST_RESID 2 DATA SEQUENCE PSRTALSPGV LSPTRPVPNW IARPEYVGKP AAQEGSEPWV QTPEVIEKMR DATA SEQUENCE VAGRIAAGAL AEAGKAVAPG VTTDELDRIA HEYLVDNGAY PSTLGYKGFP DATA SEQUENCE KSCCTSLNEV ICHGIPDSTV ITDGDIVNID VTAYIGGVHG DTNATFPAGD DATA SEQUENCE VADEHRLLVD RTREATMRAI NTVKPGRALS VIGRVIESYA NRFGYNVVRD DATA SEQUENCE FTGHGIGTTF HNGLVVLHYD QPAVETIMQP GMTFTIEPMI NLGALDYEIW DATA SEQUENCE DDGWTVVTKD RKWTAQFEHT LLVTDTGVEI LTCL 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 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.320 177.300 0.033 0.000 1.155 2 P CA 0.000 63.102 63.100 0.003 0.000 0.800 2 P CB 0.000 31.709 31.700 0.016 0.000 0.726 3 S N 0.082 115.809 115.700 0.044 0.000 2.745 3 S HA 0.649 5.115 4.470 -0.007 0.000 0.292 3 S C 0.303 175.020 174.600 0.196 0.000 1.133 3 S CA -0.944 57.340 58.200 0.139 0.000 0.998 3 S CB 1.042 64.300 63.200 0.097 0.000 1.087 3 S HN 0.754 nan 8.310 nan 0.000 0.551 4 R N -0.033 120.644 120.500 0.295 0.000 2.774 4 R HA 0.261 4.597 4.340 -0.007 0.000 0.269 4 R C 0.391 176.842 176.300 0.252 0.000 1.068 4 R CA -0.313 55.923 56.100 0.228 0.000 1.180 4 R CB -0.108 30.297 30.300 0.176 0.000 1.077 4 R HN 0.457 nan 8.270 nan 0.000 0.513 5 T N -0.113 114.543 114.554 0.171 0.000 2.748 5 T HA 0.265 4.611 4.350 -0.007 0.000 0.304 5 T C 0.245 175.043 174.700 0.164 0.000 1.041 5 T CA 0.200 62.390 62.100 0.151 0.000 1.033 5 T CB 0.257 69.183 68.868 0.097 0.000 0.995 5 T HN 0.717 nan 8.240 nan 0.000 0.536 6 A N 2.743 125.654 122.820 0.151 0.000 2.531 6 A HA 0.388 4.704 4.320 -0.007 0.000 0.236 6 A C 0.304 177.967 177.584 0.132 0.000 1.062 6 A CA -0.116 52.013 52.037 0.154 0.000 0.760 6 A CB -0.345 18.746 19.000 0.151 0.000 0.995 6 A HN 0.813 nan 8.150 nan 0.000 0.501 7 L N 1.636 122.959 121.223 0.167 0.000 2.453 7 L HA 0.393 4.729 4.340 -0.007 0.000 0.261 7 L C 0.696 177.684 176.870 0.196 0.000 1.179 7 L CA 0.076 55.032 54.840 0.194 0.000 0.813 7 L CB 1.126 43.336 42.059 0.253 0.000 1.110 7 L HN 0.729 nan 8.230 nan 0.000 0.466 8 S N 0.123 115.860 115.700 0.061 0.000 2.599 8 S HA 0.579 5.045 4.470 -0.007 0.000 0.287 8 S C -2.517 171.953 174.600 -0.217 0.000 1.105 8 S CA -0.968 57.079 58.200 -0.256 0.000 0.899 8 S CB 1.983 65.068 63.200 -0.192 0.000 1.100 8 S HN 0.426 nan 8.310 nan 0.000 0.482 9 P HA 0.364 nan 4.420 nan 0.000 0.272 9 P C 0.016 177.300 177.300 -0.026 0.000 1.223 9 P CA -0.169 62.881 63.100 -0.082 0.000 0.784 9 P CB 0.420 32.053 31.700 -0.112 0.000 0.923 10 G N 0.083 108.908 108.800 0.041 0.000 2.990 10 G HA2 0.492 4.448 3.960 -0.007 0.000 0.208 10 G HA3 0.492 4.448 3.960 -0.007 0.000 0.208 10 G C -1.006 173.902 174.900 0.013 0.000 1.334 10 G CA -0.543 44.567 45.100 0.017 0.000 1.024 10 G HN 0.514 nan 8.290 nan 0.000 0.574 11 V N -0.288 119.628 119.914 0.003 0.000 2.547 11 V HA 0.634 4.750 4.120 -0.007 0.000 0.299 11 V C -0.681 175.408 176.094 -0.009 0.000 1.040 11 V CA -0.777 61.520 62.300 -0.003 0.000 0.913 11 V CB 1.461 33.278 31.823 -0.010 0.000 0.992 11 V HN 0.452 nan 8.190 nan 0.000 0.449 12 L N 5.312 126.525 121.223 -0.017 0.000 2.375 12 L HA 0.486 4.822 4.340 -0.007 0.000 0.271 12 L C 0.786 177.632 176.870 -0.039 0.000 1.107 12 L CA 0.720 55.538 54.840 -0.036 0.000 0.806 12 L CB 1.638 43.664 42.059 -0.054 0.000 1.146 12 L HN 0.901 nan 8.230 nan 0.000 0.447 13 S N 2.251 117.922 115.700 -0.049 0.000 2.608 13 S HA 0.523 4.989 4.470 -0.007 0.000 0.261 13 S C -2.370 172.194 174.600 -0.059 0.000 1.314 13 S CA -1.080 57.089 58.200 -0.051 0.000 0.992 13 S CB 0.054 63.221 63.200 -0.056 0.000 0.935 13 S HN 0.421 nan 8.310 nan 0.000 0.564 14 P HA 0.173 nan 4.420 nan 0.000 0.268 14 P C -0.326 176.927 177.300 -0.079 0.000 1.208 14 P CA -0.080 62.987 63.100 -0.054 0.000 0.777 14 P CB -0.050 31.623 31.700 -0.045 0.000 0.875 15 T N 3.062 117.576 114.554 -0.068 0.000 2.908 15 T HA 0.054 4.400 4.350 -0.007 0.000 0.301 15 T C 0.552 175.183 174.700 -0.115 0.000 1.019 15 T CA 0.131 62.181 62.100 -0.082 0.000 1.152 15 T CB -0.107 68.739 68.868 -0.038 0.000 0.966 15 T HN 0.227 nan 8.240 nan 0.000 0.540 16 R N 4.290 124.664 120.500 -0.211 0.000 2.308 16 R HA 0.299 4.635 4.340 -0.007 0.000 0.305 16 R C -2.040 174.156 176.300 -0.174 0.000 1.053 16 R CA -1.593 54.306 56.100 -0.334 0.000 0.957 16 R CB 0.565 30.345 30.300 -0.866 0.000 1.022 16 R HN 0.481 nan 8.270 nan 0.000 0.461 17 P HA 0.174 nan 4.420 nan 0.000 0.276 17 P C -0.814 176.580 177.300 0.156 0.000 1.244 17 P CA -0.392 62.741 63.100 0.056 0.000 0.801 17 P CB 1.167 32.889 31.700 0.036 0.000 1.006 18 V N 2.611 122.575 119.914 0.083 0.000 2.531 18 V HA 0.291 4.407 4.120 -0.007 0.000 0.301 18 V C -2.214 173.837 176.094 -0.073 0.000 1.034 18 V CA -1.887 60.407 62.300 -0.010 0.000 0.865 18 V CB 1.323 33.139 31.823 -0.010 0.000 0.995 18 V HN 0.536 nan 8.190 nan 0.000 0.424 19 P HA 0.118 nan 4.420 nan 0.000 0.266 19 P C 0.558 177.692 177.300 -0.278 0.000 1.193 19 P CA 0.054 63.035 63.100 -0.198 0.000 0.770 19 P CB 0.534 32.036 31.700 -0.330 0.000 0.836 20 N N 1.535 120.189 118.700 -0.077 0.000 2.309 20 N HA -0.110 4.626 4.740 -0.007 0.000 0.182 20 N C 1.431 176.937 175.510 -0.008 0.000 1.018 20 N CA 0.833 53.871 53.050 -0.021 0.000 0.876 20 N CB -0.371 38.150 38.487 0.057 0.000 0.972 20 N HN 0.685 nan 8.380 nan 0.000 0.434 21 W N 0.565 121.879 121.300 0.024 0.000 2.825 21 W HA 0.196 4.853 4.660 -0.006 0.000 0.243 21 W C -0.250 176.278 176.519 0.015 0.000 1.293 21 W CA -0.269 57.084 57.345 0.012 0.000 1.403 21 W CB -0.660 28.801 29.460 0.002 0.000 1.134 21 W HN -0.131 nan 8.180 nan 0.000 0.666 22 I N 2.674 122.907 120.570 -0.561 0.000 2.308 22 I HA 0.247 4.414 4.170 -0.007 0.000 0.293 22 I C 0.938 176.984 176.117 -0.118 0.000 1.078 22 I CA -0.546 60.493 61.300 -0.434 0.000 1.292 22 I CB 0.554 38.178 38.000 -0.627 0.000 1.423 22 I HN -0.151 nan 8.210 nan 0.000 0.493 23 A N 7.004 129.806 122.820 -0.031 0.000 2.511 23 A HA 0.298 4.614 4.320 -0.007 0.000 0.242 23 A C 0.242 177.819 177.584 -0.011 0.000 1.069 23 A CA -0.160 51.876 52.037 -0.003 0.000 0.763 23 A CB 0.119 19.132 19.000 0.022 0.000 1.001 23 A HN 0.652 nan 8.150 nan 0.000 0.498 24 R N 2.191 122.590 120.500 -0.169 0.000 2.441 24 R HA 0.464 4.801 4.340 -0.007 0.000 0.284 24 R C -2.430 173.547 176.300 -0.539 0.000 1.070 24 R CA -1.697 54.088 56.100 -0.524 0.000 1.047 24 R CB 0.021 30.006 30.300 -0.526 0.000 1.016 24 R HN 0.497 nan 8.270 nan 0.000 0.477 25 P HA 0.006 nan 4.420 nan 0.000 0.270 25 P C -0.138 176.642 177.300 -0.866 0.000 1.223 25 P CA -0.164 62.141 63.100 -1.325 0.000 0.785 25 P CB 0.639 31.232 31.700 -1.846 0.000 0.923 26 E N 0.847 120.715 120.200 -0.553 0.000 2.268 26 E HA -0.228 4.118 4.350 -0.007 0.000 0.195 26 E C 1.308 177.808 176.600 -0.168 0.000 0.995 26 E CA 1.509 57.761 56.400 -0.246 0.000 0.836 26 E CB -1.332 28.325 29.700 -0.072 0.000 0.763 26 E HN 0.613 nan 8.360 nan 0.000 0.491 27 Y N -0.321 119.971 120.300 -0.013 0.000 2.546 27 Y HA 0.349 4.896 4.550 -0.006 0.000 0.287 27 Y C 0.351 176.270 175.900 0.032 0.000 1.158 27 Y CA -0.953 57.173 58.100 0.044 0.000 1.307 27 Y CB -0.619 37.924 38.460 0.139 0.000 1.036 27 Y HN -0.194 nan 8.280 nan 0.000 0.532 28 V N 2.367 122.268 119.914 -0.022 0.000 2.521 28 V HA 0.406 4.522 4.120 -0.007 0.000 0.286 28 V C 1.270 177.389 176.094 0.042 0.000 1.034 28 V CA 0.704 63.044 62.300 0.066 0.000 1.045 28 V CB 0.341 32.077 31.823 -0.144 0.000 0.974 28 V HN 0.760 nan 8.190 nan 0.000 0.480 29 G N 4.129 112.985 108.800 0.094 0.000 2.176 29 G HA2 -0.203 3.753 3.960 -0.007 0.000 0.253 29 G HA3 -0.203 3.753 3.960 -0.007 0.000 0.253 29 G C 0.117 175.059 174.900 0.069 0.000 0.979 29 G CA 0.147 45.286 45.100 0.065 0.000 0.641 29 G HN 0.596 nan 8.290 nan 0.000 0.530 30 K N -0.046 120.412 120.400 0.096 0.000 2.281 30 K HA 0.533 4.849 4.320 -0.007 0.000 0.242 30 K C -1.565 175.085 176.600 0.082 0.000 0.971 30 K CA -1.474 54.864 56.287 0.084 0.000 0.834 30 K CB 2.578 35.135 32.500 0.094 0.000 1.181 30 K HN -0.040 nan 8.250 nan 0.000 0.435 31 P HA 0.043 nan 4.420 nan 0.000 0.230 31 P C -0.290 177.006 177.300 -0.007 0.000 1.168 31 P CA 0.540 63.658 63.100 0.030 0.000 0.793 31 P CB 0.583 32.293 31.700 0.017 0.000 0.851 32 A N -0.277 122.542 122.820 -0.002 0.000 2.443 32 A HA 0.788 5.104 4.320 -0.007 0.000 0.278 32 A C -1.046 176.542 177.584 0.007 0.000 1.252 32 A CA -0.374 51.636 52.037 -0.045 0.000 0.816 32 A CB 1.204 20.190 19.000 -0.024 0.000 1.369 32 A HN 0.130 nan 8.150 nan 0.000 0.446 33 A N -0.635 122.184 122.820 -0.003 0.000 2.380 33 A HA 0.671 4.987 4.320 -0.007 0.000 0.315 33 A C -0.849 176.830 177.584 0.157 0.000 1.101 33 A CA -0.526 51.598 52.037 0.145 0.000 0.771 33 A CB 0.960 20.038 19.000 0.130 0.000 1.287 33 A HN 0.701 nan 8.150 nan 0.000 0.436 34 Q N 1.378 121.306 119.800 0.214 0.000 2.456 34 Q HA 0.410 4.746 4.340 -0.007 0.000 0.234 34 Q C -0.700 175.414 176.000 0.191 0.000 1.061 34 Q CA -0.014 55.887 55.803 0.164 0.000 0.896 34 Q CB 0.434 29.255 28.738 0.138 0.000 1.233 34 Q HN 0.796 nan 8.270 nan 0.000 0.506 35 E N -0.080 120.219 120.200 0.166 0.000 2.416 35 E HA 0.584 4.930 4.350 -0.007 0.000 0.280 35 E C -0.089 176.600 176.600 0.149 0.000 1.055 35 E CA -0.719 55.789 56.400 0.180 0.000 0.825 35 E CB 0.971 30.801 29.700 0.217 0.000 1.312 35 E HN 0.371 nan 8.360 nan 0.000 0.452 36 G N 0.426 109.326 108.800 0.166 0.000 2.229 36 G HA2 -0.265 3.691 3.960 -0.007 0.000 0.189 36 G HA3 -0.265 3.691 3.960 -0.007 0.000 0.189 36 G C 0.448 175.452 174.900 0.172 0.000 1.000 36 G CA 0.327 45.523 45.100 0.159 0.000 0.663 36 G HN 1.210 nan 8.290 nan 0.000 0.493 37 S N -0.199 115.595 115.700 0.158 0.000 2.952 37 S HA 0.590 5.056 4.470 -0.007 0.000 0.251 37 S C -0.038 174.635 174.600 0.122 0.000 1.021 37 S CA 0.012 58.287 58.200 0.125 0.000 1.067 37 S CB 1.060 64.309 63.200 0.082 0.000 1.002 37 S HN 0.302 nan 8.310 nan 0.000 0.574 38 E N 2.662 122.973 120.200 0.184 0.000 2.280 38 E HA 0.577 4.923 4.350 -0.007 0.000 0.264 38 E C -2.698 174.013 176.600 0.185 0.000 1.064 38 E CA -1.997 54.507 56.400 0.174 0.000 0.900 38 E CB 0.130 29.953 29.700 0.206 0.000 1.123 38 E HN 0.195 nan 8.360 nan 0.000 0.418 39 P HA 0.005 nan 4.420 nan 0.000 0.272 39 P C -0.020 177.464 177.300 0.308 0.000 1.223 39 P CA -0.192 62.962 63.100 0.091 0.000 0.784 39 P CB 0.369 32.109 31.700 0.067 0.000 0.923 40 W N 0.376 121.720 121.300 0.074 0.000 2.640 40 W HA 0.101 4.757 4.660 -0.006 0.000 0.268 40 W C 0.023 176.600 176.519 0.095 0.000 1.263 40 W CA 0.295 57.695 57.345 0.092 0.000 1.344 40 W CB -0.801 28.710 29.460 0.084 0.000 1.093 40 W HN -0.016 nan 8.180 nan 0.000 0.603 41 V N 3.503 123.591 119.914 0.290 0.000 2.432 41 V HA 0.155 4.271 4.120 -0.007 0.000 0.275 41 V C 0.298 176.475 176.094 0.139 0.000 1.043 41 V CA -0.567 61.843 62.300 0.184 0.000 0.925 41 V CB 0.832 32.735 31.823 0.133 0.000 0.985 41 V HN -0.148 nan 8.190 nan 0.000 0.466 42 Q N 2.268 122.136 119.800 0.113 0.000 2.214 42 Q HA 0.411 4.747 4.340 -0.007 0.000 0.251 42 Q C 0.399 176.436 176.000 0.061 0.000 0.936 42 Q CA -0.410 55.445 55.803 0.088 0.000 0.894 42 Q CB 1.492 30.277 28.738 0.080 0.000 1.252 42 Q HN 0.919 nan 8.270 nan 0.000 0.448 43 T N -2.049 112.536 114.554 0.052 0.000 2.860 43 T HA 0.164 4.510 4.350 -0.007 0.000 0.299 43 T C -1.765 172.951 174.700 0.026 0.000 1.045 43 T CA -1.314 60.808 62.100 0.036 0.000 1.071 43 T CB 0.423 69.310 68.868 0.031 0.000 0.985 43 T HN 0.218 nan 8.240 nan 0.000 0.537 44 P HA -0.068 nan 4.420 nan 0.000 0.216 44 P C 1.240 178.544 177.300 0.007 0.000 1.150 44 P CA 1.058 64.164 63.100 0.011 0.000 0.837 44 P CB 0.052 31.756 31.700 0.008 0.000 0.786 45 E N -0.794 119.411 120.200 0.008 0.000 2.072 45 E HA -0.107 4.239 4.350 -0.007 0.000 0.191 45 E C 2.037 178.638 176.600 0.001 0.000 0.985 45 E CA 0.834 57.236 56.400 0.002 0.000 0.801 45 E CB -1.161 28.540 29.700 0.002 0.000 0.750 45 E HN -0.015 nan 8.360 nan 0.000 0.452 46 V N 0.998 120.918 119.914 0.011 0.000 2.287 46 V HA -0.278 3.839 4.120 -0.007 0.000 0.248 46 V C 2.161 178.261 176.094 0.009 0.000 1.053 46 V CA 1.714 64.023 62.300 0.015 0.000 1.027 46 V CB -0.422 31.423 31.823 0.036 0.000 0.646 46 V HN 0.276 nan 8.190 nan 0.000 0.447 47 I N -0.129 120.447 120.570 0.010 0.000 2.226 47 I HA -0.229 3.937 4.170 -0.007 0.000 0.245 47 I C 2.623 178.734 176.117 -0.010 0.000 1.100 47 I CA 1.613 62.913 61.300 0.000 0.000 1.374 47 I CB -0.322 37.678 38.000 -0.000 0.000 1.057 47 I HN 0.331 nan 8.210 nan 0.000 0.413 48 E N 1.562 121.756 120.200 -0.010 0.000 2.110 48 E HA -0.202 4.144 4.350 -0.007 0.000 0.193 48 E C 2.014 178.601 176.600 -0.022 0.000 0.988 48 E CA 1.556 57.947 56.400 -0.016 0.000 0.804 48 E CB -0.054 29.638 29.700 -0.014 0.000 0.745 48 E HN 0.315 nan 8.360 nan 0.000 0.458 49 K N -0.491 119.894 120.400 -0.026 0.000 2.148 49 K HA -0.022 4.294 4.320 -0.007 0.000 0.204 49 K C 2.205 178.779 176.600 -0.042 0.000 1.050 49 K CA 1.290 57.551 56.287 -0.042 0.000 0.942 49 K CB -0.134 32.333 32.500 -0.056 0.000 0.724 49 K HN 0.243 nan 8.250 nan 0.000 0.446 50 M N 0.197 119.782 119.600 -0.026 0.000 2.296 50 M HA -0.111 4.366 4.480 -0.007 0.000 0.265 50 M C 1.954 178.242 176.300 -0.019 0.000 1.064 50 M CA 1.393 56.683 55.300 -0.017 0.000 1.109 50 M CB -0.148 32.451 32.600 -0.001 0.000 1.396 50 M HN 0.073 nan 8.290 nan 0.000 0.430 51 R N -0.356 120.131 120.500 -0.022 0.000 2.096 51 R HA -0.092 4.244 4.340 -0.007 0.000 0.235 51 R C 2.139 178.430 176.300 -0.016 0.000 1.127 51 R CA 1.182 57.269 56.100 -0.021 0.000 0.968 51 R CB -0.520 29.766 30.300 -0.022 0.000 0.861 51 R HN 0.238 nan 8.270 nan 0.000 0.440 52 V N 0.835 120.736 119.914 -0.021 0.000 2.379 52 V HA -0.181 3.935 4.120 -0.007 0.000 0.245 52 V C 2.418 178.501 176.094 -0.017 0.000 1.044 52 V CA 1.866 64.154 62.300 -0.019 0.000 1.036 52 V CB -0.584 31.222 31.823 -0.029 0.000 0.664 52 V HN 0.384 nan 8.190 nan 0.000 0.453 53 A N 0.535 123.335 122.820 -0.033 0.000 1.933 53 A HA -0.097 4.219 4.320 -0.007 0.000 0.218 53 A C 2.385 179.969 177.584 -0.000 0.000 1.175 53 A CA 1.966 53.984 52.037 -0.032 0.000 0.628 53 A CB -1.135 17.833 19.000 -0.054 0.000 0.814 53 A HN 0.528 nan 8.150 nan 0.000 0.444 54 G N -0.724 108.078 108.800 0.005 0.000 2.402 54 G HA2 -0.218 3.738 3.960 -0.007 0.000 0.216 54 G HA3 -0.218 3.738 3.960 -0.007 0.000 0.216 54 G C 1.731 176.650 174.900 0.033 0.000 1.162 54 G CA 0.946 46.058 45.100 0.021 0.000 0.777 54 G HN 0.567 nan 8.290 nan 0.000 0.539 55 R N 0.045 120.561 120.500 0.027 0.000 2.092 55 R HA 0.073 4.409 4.340 -0.007 0.000 0.231 55 R C 2.472 178.818 176.300 0.077 0.000 1.119 55 R CA 0.988 57.113 56.100 0.042 0.000 0.970 55 R CB -0.311 30.007 30.300 0.030 0.000 0.864 55 R HN 0.405 nan 8.270 nan 0.000 0.440 56 I N 0.855 121.474 120.570 0.082 0.000 2.226 56 I HA -0.225 3.941 4.170 -0.007 0.000 0.245 56 I C 2.574 178.778 176.117 0.145 0.000 1.100 56 I CA 1.238 62.629 61.300 0.151 0.000 1.374 56 I CB -0.348 37.702 38.000 0.082 0.000 1.057 56 I HN 0.293 nan 8.210 nan 0.000 0.413 57 A N 0.759 123.620 122.820 0.070 0.000 1.902 57 A HA -0.190 4.126 4.320 -0.007 0.000 0.217 57 A C 2.543 180.141 177.584 0.022 0.000 1.181 57 A CA 1.892 53.954 52.037 0.041 0.000 0.623 57 A CB -0.877 18.140 19.000 0.028 0.000 0.818 57 A HN 0.431 nan 8.150 nan 0.000 0.443 58 A N -0.552 122.291 122.820 0.039 0.000 1.933 58 A HA 0.102 4.418 4.320 -0.007 0.000 0.218 58 A C 2.374 179.932 177.584 -0.044 0.000 1.175 58 A CA 1.964 54.020 52.037 0.032 0.000 0.628 58 A CB -1.300 17.739 19.000 0.066 0.000 0.814 58 A HN 0.723 nan 8.150 nan 0.000 0.444 59 G N -0.626 108.131 108.800 -0.072 0.000 2.402 59 G HA2 0.048 4.004 3.960 -0.007 0.000 0.216 59 G HA3 0.048 4.004 3.960 -0.007 0.000 0.216 59 G C 1.747 176.177 174.900 -0.784 0.000 1.162 59 G CA 1.312 46.213 45.100 -0.332 0.000 0.777 59 G HN 0.771 nan 8.290 nan 0.000 0.539 60 A N 0.514 122.977 122.820 -0.596 0.000 1.902 60 A HA 0.035 4.351 4.320 -0.007 0.000 0.217 60 A C 2.356 179.783 177.584 -0.262 0.000 1.181 60 A CA 1.725 53.500 52.037 -0.437 0.000 0.623 60 A CB -0.473 18.501 19.000 -0.044 0.000 0.818 60 A HN 0.461 nan 8.150 nan 0.000 0.443 61 L N -0.252 120.884 121.223 -0.145 0.000 2.017 61 L HA -0.062 4.274 4.340 -0.007 0.000 0.208 61 L C 2.620 179.440 176.870 -0.083 0.000 1.073 61 L CA 2.342 57.146 54.840 -0.059 0.000 0.745 61 L CB -0.765 41.311 42.059 0.028 0.000 0.894 61 L HN 0.324 nan 8.230 nan 0.000 0.432 62 A N -1.101 121.658 122.820 -0.102 0.000 1.930 62 A HA -0.122 4.195 4.320 -0.007 0.000 0.217 62 A C 2.145 179.614 177.584 -0.193 0.000 1.175 62 A CA 1.397 53.384 52.037 -0.083 0.000 0.627 62 A CB -0.494 18.473 19.000 -0.055 0.000 0.815 62 A HN 0.534 nan 8.150 nan 0.000 0.443 63 E N 0.002 120.040 120.200 -0.269 0.000 2.072 63 E HA -0.097 4.249 4.350 -0.007 0.000 0.191 63 E C 2.340 178.810 176.600 -0.216 0.000 0.985 63 E CA 1.194 57.455 56.400 -0.232 0.000 0.801 63 E CB -0.484 29.049 29.700 -0.279 0.000 0.750 63 E HN 0.565 nan 8.360 nan 0.000 0.452 64 A N 1.099 123.781 122.820 -0.230 0.000 1.930 64 A HA -0.031 4.285 4.320 -0.007 0.000 0.217 64 A C 2.473 179.819 177.584 -0.396 0.000 1.175 64 A CA 1.687 53.588 52.037 -0.227 0.000 0.627 64 A CB -0.952 17.948 19.000 -0.166 0.000 0.815 64 A HN 0.323 nan 8.150 nan 0.000 0.443 65 G N -0.316 108.103 108.800 -0.634 0.000 2.432 65 G HA2 -0.266 3.690 3.960 -0.007 0.000 0.219 65 G HA3 -0.266 3.690 3.960 -0.007 0.000 0.219 65 G C 1.597 176.027 174.900 -0.783 0.000 1.135 65 G CA 1.190 45.450 45.100 -1.400 0.000 0.767 65 G HN 0.578 nan 8.290 nan 0.000 0.550 66 K N 0.519 120.676 120.400 -0.404 0.000 2.147 66 K HA 0.057 4.373 4.320 -0.007 0.000 0.205 66 K C 2.514 179.008 176.600 -0.176 0.000 1.049 66 K CA 1.136 57.300 56.287 -0.206 0.000 0.936 66 K CB -0.206 32.218 32.500 -0.128 0.000 0.722 66 K HN 0.241 nan 8.250 nan 0.000 0.446 67 A N 0.569 123.271 122.820 -0.196 0.000 2.208 67 A HA 0.100 4.416 4.320 -0.007 0.000 0.209 67 A C 0.458 177.962 177.584 -0.132 0.000 1.161 67 A CA -0.037 51.920 52.037 -0.133 0.000 0.782 67 A CB 0.134 19.066 19.000 -0.114 0.000 0.816 67 A HN 0.073 nan 8.150 nan 0.000 0.477 68 V N 0.965 120.766 119.914 -0.188 0.000 2.493 68 V HA 0.397 4.513 4.120 -0.007 0.000 0.292 68 V C 0.485 176.543 176.094 -0.060 0.000 1.016 68 V CA 0.813 63.037 62.300 -0.127 0.000 1.097 68 V CB -0.193 31.545 31.823 -0.141 0.000 0.947 68 V HN 0.679 nan 8.190 nan 0.000 0.479 69 A N 6.801 129.601 122.820 -0.033 0.000 2.597 69 A HA 0.757 5.073 4.320 -0.007 0.000 0.292 69 A C -3.188 174.394 177.584 -0.003 0.000 1.057 69 A CA -1.421 50.610 52.037 -0.010 0.000 0.674 69 A CB 1.542 20.534 19.000 -0.013 0.000 1.278 69 A HN 0.562 nan 8.150 nan 0.000 0.416 70 P HA 0.351 nan 4.420 nan 0.000 0.264 70 P C 1.097 178.400 177.300 0.005 0.000 1.183 70 P CA 2.263 65.371 63.100 0.013 0.000 0.763 70 P CB 0.684 32.398 31.700 0.023 0.000 0.807 71 G N 0.967 109.770 108.800 0.003 0.000 2.232 71 G HA2 -0.197 3.759 3.960 -0.007 0.000 0.226 71 G HA3 -0.197 3.759 3.960 -0.007 0.000 0.226 71 G C 0.039 174.935 174.900 -0.007 0.000 0.996 71 G CA -0.184 44.916 45.100 0.000 0.000 0.626 71 G HN 0.529 nan 8.290 nan 0.000 0.509 72 V N 2.783 122.689 119.914 -0.013 0.000 2.607 72 V HA 0.594 4.711 4.120 -0.007 0.000 0.289 72 V C 1.219 177.301 176.094 -0.021 0.000 1.053 72 V CA 0.259 62.546 62.300 -0.021 0.000 0.996 72 V CB 1.360 33.163 31.823 -0.033 0.000 0.995 72 V HN 0.741 nan 8.190 nan 0.000 0.476 73 T N 0.012 114.553 114.554 -0.021 0.000 2.899 73 T HA 0.182 4.528 4.350 -0.007 0.000 0.284 73 T C 1.320 176.004 174.700 -0.026 0.000 1.004 73 T CA 0.151 62.239 62.100 -0.019 0.000 1.043 73 T CB 1.249 70.107 68.868 -0.016 0.000 1.013 73 T HN 0.884 nan 8.240 nan 0.000 0.518 74 T N -1.428 113.113 114.554 -0.022 0.000 2.915 74 T HA -0.122 4.224 4.350 -0.007 0.000 0.269 74 T C 1.441 176.128 174.700 -0.023 0.000 1.071 74 T CA 1.339 63.424 62.100 -0.025 0.000 1.132 74 T CB -0.639 68.218 68.868 -0.019 0.000 0.878 74 T HN 0.740 nan 8.240 nan 0.000 0.479 75 D N 1.446 121.833 120.400 -0.022 0.000 2.144 75 D HA -0.153 4.483 4.640 -0.007 0.000 0.199 75 D C 2.172 178.455 176.300 -0.029 0.000 0.984 75 D CA 1.092 55.076 54.000 -0.028 0.000 0.834 75 D CB -0.282 40.500 40.800 -0.030 0.000 0.955 75 D HN 0.403 nan 8.370 nan 0.000 0.465 76 E N -0.083 120.100 120.200 -0.028 0.000 2.153 76 E HA -0.110 4.236 4.350 -0.007 0.000 0.194 76 E C 2.107 178.688 176.600 -0.032 0.000 0.988 76 E CA 0.853 57.236 56.400 -0.028 0.000 0.811 76 E CB -0.329 29.354 29.700 -0.029 0.000 0.746 76 E HN 0.429 nan 8.360 nan 0.000 0.466 77 L N 0.069 121.268 121.223 -0.041 0.000 2.056 77 L HA -0.141 4.195 4.340 -0.007 0.000 0.207 77 L C 2.271 179.124 176.870 -0.028 0.000 1.078 77 L CA 1.713 56.521 54.840 -0.053 0.000 0.749 77 L CB -0.543 41.476 42.059 -0.067 0.000 0.901 77 L HN 0.192 nan 8.230 nan 0.000 0.433 78 D N 0.130 120.521 120.400 -0.014 0.000 2.117 78 D HA -0.233 4.403 4.640 -0.007 0.000 0.197 78 D C 2.353 178.670 176.300 0.029 0.000 0.987 78 D CA 1.064 55.069 54.000 0.009 0.000 0.829 78 D CB 0.096 40.895 40.800 -0.003 0.000 0.961 78 D HN 0.046 nan 8.370 nan 0.000 0.460 79 R N 0.012 120.514 120.500 0.004 0.000 2.083 79 R HA -0.139 4.197 4.340 -0.007 0.000 0.237 79 R C 2.381 178.720 176.300 0.065 0.000 1.137 79 R CA 1.482 57.596 56.100 0.022 0.000 0.951 79 R CB -0.354 29.942 30.300 -0.008 0.000 0.851 79 R HN 0.305 nan 8.270 nan 0.000 0.434 80 I N 0.575 121.163 120.570 0.030 0.000 2.163 80 I HA -0.279 3.887 4.170 -0.007 0.000 0.243 80 I C 2.599 178.754 176.117 0.064 0.000 1.085 80 I CA 1.436 62.757 61.300 0.035 0.000 1.347 80 I CB -0.417 37.575 38.000 -0.014 0.000 1.044 80 I HN 0.320 nan 8.210 nan 0.000 0.408 81 A N -0.030 122.813 122.820 0.040 0.000 1.902 81 A HA -0.301 4.015 4.320 -0.007 0.000 0.217 81 A C 2.176 179.808 177.584 0.079 0.000 1.181 81 A CA 2.116 54.180 52.037 0.044 0.000 0.623 81 A CB -1.040 17.967 19.000 0.012 0.000 0.818 81 A HN 0.545 nan 8.150 nan 0.000 0.443 82 H N -0.146 118.920 119.070 -0.007 0.000 2.290 82 H HA -0.126 4.426 4.556 -0.007 0.000 0.298 82 H C 2.006 177.322 175.328 -0.021 0.000 1.087 82 H CA 2.235 58.260 56.048 -0.037 0.000 1.291 82 H CB -0.095 29.636 29.762 -0.053 0.000 1.369 82 H HN 0.590 nan 8.280 nan 0.000 0.492 83 E N -0.912 119.358 120.200 0.115 0.000 2.110 83 E HA -0.224 4.122 4.350 -0.007 0.000 0.193 83 E C 1.895 178.501 176.600 0.010 0.000 0.988 83 E CA 1.029 57.463 56.400 0.056 0.000 0.804 83 E CB -0.228 29.529 29.700 0.095 0.000 0.745 83 E HN 0.569 nan 8.360 nan 0.000 0.458 84 Y N 1.432 121.703 120.300 -0.050 0.000 2.181 84 Y HA -0.213 4.333 4.550 -0.006 0.000 0.288 84 Y C 1.993 177.846 175.900 -0.078 0.000 1.146 84 Y CA 1.345 59.415 58.100 -0.049 0.000 1.164 84 Y CB -0.059 38.378 38.460 -0.038 0.000 0.982 84 Y HN -0.053 nan 8.280 nan 0.000 0.515 85 L N -1.428 119.809 121.223 0.024 0.000 2.017 85 L HA -0.241 4.095 4.340 -0.007 0.000 0.208 85 L C 2.321 179.072 176.870 -0.199 0.000 1.073 85 L CA 1.273 56.059 54.840 -0.090 0.000 0.745 85 L CB -0.887 41.085 42.059 -0.146 0.000 0.894 85 L HN 0.073 nan 8.230 nan 0.000 0.432 86 V N -0.311 119.438 119.914 -0.277 0.000 2.427 86 V HA -0.254 3.862 4.120 -0.007 0.000 0.248 86 V C 1.951 177.956 176.094 -0.148 0.000 1.051 86 V CA 1.722 63.855 62.300 -0.277 0.000 1.048 86 V CB -0.533 31.104 31.823 -0.310 0.000 0.666 86 V HN 0.419 nan 8.190 nan 0.000 0.456 87 D N 0.126 120.449 120.400 -0.128 0.000 2.263 87 D HA -0.102 4.534 4.640 -0.007 0.000 0.208 87 D C 1.682 177.930 176.300 -0.086 0.000 0.971 87 D CA 0.841 54.792 54.000 -0.082 0.000 0.867 87 D CB -0.327 40.395 40.800 -0.129 0.000 0.929 87 D HN 0.401 nan 8.370 nan 0.000 0.492 88 N N -0.088 118.515 118.700 -0.162 0.000 2.314 88 N HA 0.072 4.808 4.740 -0.007 0.000 0.200 88 N C 0.929 176.429 175.510 -0.016 0.000 1.135 88 N CA 0.485 53.466 53.050 -0.116 0.000 0.835 88 N CB 0.976 39.349 38.487 -0.190 0.000 0.989 88 N HN 0.139 nan 8.380 nan 0.000 0.478 89 G N 0.602 109.412 108.800 0.016 0.000 2.179 89 G HA2 -0.261 3.695 3.960 -0.007 0.000 0.257 89 G HA3 -0.261 3.695 3.960 -0.007 0.000 0.257 89 G C 0.075 174.908 174.900 -0.112 0.000 1.010 89 G CA 0.458 45.564 45.100 0.011 0.000 0.736 89 G HN 0.552 nan 8.290 nan 0.000 0.513 90 A N -0.788 121.951 122.820 -0.136 0.000 2.340 90 A HA 0.758 5.074 4.320 -0.007 0.000 0.331 90 A C -0.534 176.983 177.584 -0.112 0.000 1.140 90 A CA -0.722 51.254 52.037 -0.101 0.000 0.801 90 A CB 1.228 20.184 19.000 -0.074 0.000 1.234 90 A HN 1.150 nan 8.150 nan 0.000 0.469 91 Y N 2.491 122.731 120.300 -0.101 0.000 2.308 91 Y HA 0.495 5.041 4.550 -0.007 0.000 0.329 91 Y C -2.380 173.500 175.900 -0.032 0.000 1.111 91 Y CA -2.072 55.987 58.100 -0.069 0.000 1.179 91 Y CB 1.469 39.942 38.460 0.022 0.000 1.201 91 Y HN 0.413 nan 8.280 nan 0.000 0.483 92 P HA 0.137 nan 4.420 nan 0.000 0.280 92 P C 0.014 177.312 177.300 -0.004 0.000 1.300 92 P CA 0.299 63.252 63.100 -0.244 0.000 0.785 92 P CB 1.174 32.718 31.700 -0.259 0.000 0.874 93 S N 1.896 117.654 115.700 0.097 0.000 2.400 93 S HA -0.153 4.313 4.470 -0.007 0.000 0.232 93 S C 1.817 176.560 174.600 0.239 0.000 1.025 93 S CA 2.015 60.330 58.200 0.192 0.000 0.993 93 S CB -0.934 62.121 63.200 -0.241 0.000 0.808 93 S HN 0.624 nan 8.310 nan 0.000 0.478 94 T N -0.019 114.609 114.554 0.122 0.000 3.035 94 T HA 0.067 4.413 4.350 -0.007 0.000 0.268 94 T C 0.630 175.567 174.700 0.395 0.000 1.109 94 T CA 0.139 62.363 62.100 0.206 0.000 1.119 94 T CB -0.450 68.398 68.868 -0.033 0.000 0.900 94 T HN 0.186 nan 8.240 nan 0.000 0.503 95 L N 2.385 123.822 121.223 0.358 0.000 2.407 95 L HA 0.553 4.889 4.340 -0.007 0.000 0.282 95 L C 1.213 178.361 176.870 0.463 0.000 1.110 95 L CA 0.996 56.033 54.840 0.327 0.000 0.863 95 L CB -0.443 41.689 42.059 0.121 0.000 1.207 95 L HN 0.521 nan 8.230 nan 0.000 0.454 96 G N 3.216 112.237 108.800 0.369 0.000 2.176 96 G HA2 -0.349 3.607 3.960 -0.007 0.000 0.253 96 G HA3 -0.349 3.607 3.960 -0.007 0.000 0.253 96 G C -0.016 175.143 174.900 0.432 0.000 0.979 96 G CA 0.231 45.545 45.100 0.356 0.000 0.641 96 G HN 0.720 nan 8.290 nan 0.000 0.530 97 Y N 2.247 122.713 120.300 0.277 0.000 2.531 97 Y HA 0.420 4.966 4.550 -0.007 0.000 0.347 97 Y C 1.356 177.297 175.900 0.069 0.000 1.024 97 Y CA 0.150 58.233 58.100 -0.028 0.000 1.306 97 Y CB 0.086 38.477 38.460 -0.115 0.000 1.149 97 Y HN 0.345 nan 8.280 nan 0.000 0.527 98 K N 4.488 124.705 120.400 -0.305 0.000 3.016 98 K HA -0.253 4.063 4.320 -0.007 0.000 0.262 98 K C 0.920 177.654 176.600 0.223 0.000 1.043 98 K CA 0.780 56.991 56.287 -0.126 0.000 0.761 98 K CB -1.840 30.485 32.500 -0.291 0.000 1.230 98 K HN 1.263 nan 8.250 nan 0.000 0.485 99 G N 0.165 109.098 108.800 0.221 0.000 2.184 99 G HA2 -0.369 3.587 3.960 -0.007 0.000 0.264 99 G HA3 -0.369 3.587 3.960 -0.007 0.000 0.264 99 G C 0.109 175.181 174.900 0.286 0.000 0.975 99 G CA 0.244 45.507 45.100 0.271 0.000 0.642 99 G HN 0.439 nan 8.290 nan 0.000 0.536 100 F N 2.643 122.595 119.950 0.004 0.000 2.572 100 F HA 0.436 4.959 4.527 -0.007 0.000 0.370 100 F C -0.431 175.248 175.800 -0.201 0.000 1.103 100 F CA -0.897 56.805 58.000 -0.497 0.000 1.286 100 F CB 1.110 39.696 39.000 -0.690 0.000 1.105 100 F HN -0.033 nan 8.300 nan 0.000 0.583 101 P HA 0.054 nan 4.420 nan 0.000 0.267 101 P C -0.509 176.598 177.300 -0.321 0.000 1.289 101 P CA 0.557 63.407 63.100 -0.417 0.000 0.866 101 P CB 0.609 32.073 31.700 -0.393 0.000 1.309 102 K N -0.944 119.227 120.400 -0.382 0.000 2.349 102 K HA 0.446 4.762 4.320 -0.007 0.000 0.243 102 K C 0.690 177.414 176.600 0.206 0.000 1.058 102 K CA -0.676 55.575 56.287 -0.061 0.000 0.871 102 K CB 0.960 33.404 32.500 -0.093 0.000 1.337 102 K HN -0.357 nan 8.250 nan 0.000 0.469 103 S N -0.088 115.703 115.700 0.152 0.000 2.540 103 S HA 0.094 4.560 4.470 -0.007 0.000 0.218 103 S C 0.469 175.130 174.600 0.102 0.000 0.977 103 S CA -0.396 57.887 58.200 0.139 0.000 0.918 103 S CB -0.468 62.851 63.200 0.197 0.000 0.806 103 S HN 0.645 nan 8.310 nan 0.000 0.496 104 C N -1.035 118.343 119.300 0.131 0.000 3.320 104 C HA 0.772 5.228 4.460 -0.007 0.000 0.335 104 C C -0.908 174.133 174.990 0.085 0.000 1.430 104 C CA -1.546 57.505 59.018 0.055 0.000 1.271 104 C CB 0.538 28.294 27.740 0.027 0.000 1.609 104 C HN 0.220 nan 8.230 nan 0.000 0.457 105 C N 2.039 121.329 119.300 -0.017 0.000 2.382 105 C HA 0.883 5.339 4.460 -0.007 0.000 0.327 105 C C 0.437 175.424 174.990 -0.005 0.000 1.250 105 C CA -0.019 59.002 59.018 0.004 0.000 1.707 105 C CB 0.952 28.631 27.740 -0.101 0.000 2.272 105 C HN 1.063 nan 8.230 nan 0.000 0.506 106 T N 0.024 114.582 114.554 0.007 0.000 2.864 106 T HA 0.552 4.898 4.350 -0.007 0.000 0.310 106 T C -0.527 174.127 174.700 -0.076 0.000 1.040 106 T CA -0.286 61.793 62.100 -0.035 0.000 0.977 106 T CB 0.762 69.616 68.868 -0.023 0.000 0.976 106 T HN 0.523 nan 8.240 nan 0.000 0.459 107 S N 3.790 119.415 115.700 -0.125 0.000 2.667 107 S HA 0.473 4.939 4.470 -0.007 0.000 0.304 107 S C -0.338 174.122 174.600 -0.232 0.000 1.135 107 S CA -0.718 57.367 58.200 -0.192 0.000 1.125 107 S CB 0.229 63.297 63.200 -0.220 0.000 0.996 107 S HN 0.580 nan 8.310 nan 0.000 0.474 108 L N 3.870 124.941 121.223 -0.254 0.000 2.375 108 L HA 0.474 4.810 4.340 -0.007 0.000 0.271 108 L C 1.039 177.597 176.870 -0.520 0.000 1.107 108 L CA 0.517 55.148 54.840 -0.347 0.000 0.806 108 L CB 0.116 41.997 42.059 -0.296 0.000 1.146 108 L HN 0.586 nan 8.230 nan 0.000 0.447 109 N N 1.332 119.561 118.700 -0.784 0.000 1.424 109 N HA -0.312 4.424 4.740 -0.007 0.000 0.147 109 N C 1.010 176.001 175.510 -0.865 0.000 0.709 109 N CA 1.709 53.872 53.050 -1.479 0.000 1.052 109 N CB -0.762 36.637 38.487 -1.812 0.000 1.281 109 N HN 0.820 nan 8.380 nan 0.000 0.478 110 E N 2.055 121.894 120.200 -0.603 0.000 2.502 110 E HA 0.063 4.410 4.350 -0.007 0.000 0.194 110 E C 0.044 176.516 176.600 -0.212 0.000 1.062 110 E CA 0.312 56.596 56.400 -0.192 0.000 0.867 110 E CB -0.142 29.562 29.700 0.007 0.000 0.888 110 E HN 0.357 nan 8.360 nan 0.000 0.510 111 V N 2.903 122.631 119.914 -0.311 0.000 2.415 111 V HA 0.016 4.132 4.120 -0.007 0.000 0.267 111 V C 1.802 177.702 176.094 -0.324 0.000 1.042 111 V CA -0.047 62.045 62.300 -0.346 0.000 1.000 111 V CB 0.378 31.974 31.823 -0.379 0.000 1.015 111 V HN 0.170 nan 8.190 nan 0.000 0.478 112 I N 4.099 124.468 120.570 -0.336 0.000 2.202 112 I HA -0.082 4.084 4.170 -0.007 0.000 0.242 112 I C 1.067 176.905 176.117 -0.466 0.000 1.091 112 I CA 1.414 62.489 61.300 -0.376 0.000 1.368 112 I CB -0.013 37.730 38.000 -0.429 0.000 1.058 112 I HN 0.868 nan 8.210 nan 0.000 0.410 113 C N -2.974 115.999 119.300 -0.546 0.000 3.259 113 C HA 0.355 4.811 4.460 -0.007 0.000 0.344 113 C C 0.324 175.091 174.990 -0.372 0.000 1.401 113 C CA -0.870 57.829 59.018 -0.531 0.000 1.219 113 C CB 1.172 28.395 27.740 -0.862 0.000 1.521 113 C HN 0.682 nan 8.230 nan 0.000 0.455 114 H N -0.735 118.199 119.070 -0.226 0.000 2.899 114 H HA -0.128 4.424 4.556 -0.006 0.000 0.282 114 H C 0.952 176.290 175.328 0.017 0.000 1.198 114 H CA 0.508 56.496 56.048 -0.101 0.000 1.140 114 H CB -1.338 28.448 29.762 0.040 0.000 1.317 114 H HN 1.263 nan 8.280 nan 0.000 0.375 115 G N 0.835 109.651 108.800 0.028 0.000 2.432 115 G HA2 0.365 4.321 3.960 -0.007 0.000 0.239 115 G HA3 0.365 4.321 3.960 -0.007 0.000 0.239 115 G C 0.246 175.224 174.900 0.130 0.000 1.291 115 G CA -0.305 44.796 45.100 0.002 0.000 0.863 115 G HN 0.323 nan 8.290 nan 0.000 0.560 116 I N 3.604 124.243 120.570 0.115 0.000 2.312 116 I HA 0.189 4.355 4.170 -0.007 0.000 0.290 116 I C -1.993 174.140 176.117 0.027 0.000 1.008 116 I CA -1.997 59.338 61.300 0.060 0.000 1.226 116 I CB 2.061 40.019 38.000 -0.069 0.000 1.371 116 I HN 0.242 nan 8.210 nan 0.000 0.468 117 P HA -0.015 nan 4.420 nan 0.000 0.264 117 P C -1.135 176.153 177.300 -0.019 0.000 1.183 117 P CA 0.433 63.532 63.100 -0.001 0.000 0.763 117 P CB 0.441 32.140 31.700 -0.003 0.000 0.807 118 D N -0.403 119.994 120.400 -0.006 0.000 3.182 118 D HA 0.014 4.651 4.640 -0.007 0.000 0.352 118 D C 0.254 176.553 176.300 -0.001 0.000 1.421 118 D CA -0.363 53.635 54.000 -0.004 0.000 0.912 118 D CB -0.605 40.207 40.800 0.020 0.000 1.461 118 D HN 0.167 nan 8.370 nan 0.000 0.548 119 S N -1.319 114.383 115.700 0.003 0.000 2.603 119 S HA 0.075 4.541 4.470 -0.007 0.000 0.229 119 S C 0.538 175.141 174.600 0.006 0.000 0.972 119 S CA 0.106 58.306 58.200 -0.000 0.000 0.935 119 S CB -1.137 62.062 63.200 -0.002 0.000 0.769 119 S HN 0.517 nan 8.310 nan 0.000 0.536 120 T N 3.082 117.646 114.554 0.016 0.000 2.908 120 T HA 0.214 4.560 4.350 -0.007 0.000 0.301 120 T C -0.029 174.673 174.700 0.003 0.000 1.019 120 T CA -0.042 62.069 62.100 0.018 0.000 1.152 120 T CB 0.650 69.536 68.868 0.030 0.000 0.966 120 T HN 0.136 nan 8.240 nan 0.000 0.540 121 V N 5.907 125.823 119.914 0.004 0.000 2.383 121 V HA 0.279 4.395 4.120 -0.007 0.000 0.275 121 V C 0.697 176.789 176.094 -0.004 0.000 1.036 121 V CA -0.699 61.600 62.300 -0.001 0.000 0.889 121 V CB 0.766 32.591 31.823 0.004 0.000 0.985 121 V HN 0.752 nan 8.190 nan 0.000 0.459 122 I N 4.311 124.875 120.570 -0.012 0.000 2.692 122 I HA 0.209 4.375 4.170 -0.007 0.000 0.284 122 I C 0.729 176.849 176.117 0.004 0.000 1.159 122 I CA 1.006 62.297 61.300 -0.015 0.000 1.423 122 I CB 1.030 39.017 38.000 -0.022 0.000 1.380 122 I HN 0.656 nan 8.210 nan 0.000 0.580 123 T N 3.642 118.205 114.554 0.016 0.000 2.887 123 T HA 0.262 4.608 4.350 -0.007 0.000 0.292 123 T C -1.036 173.699 174.700 0.059 0.000 1.087 123 T CA -0.741 61.382 62.100 0.037 0.000 1.009 123 T CB 1.108 70.004 68.868 0.047 0.000 1.203 123 T HN 0.514 nan 8.240 nan 0.000 0.518 124 D N 0.494 120.934 120.400 0.066 0.000 2.488 124 D HA 0.408 5.045 4.640 -0.007 0.000 0.238 124 D C 1.305 177.681 176.300 0.126 0.000 1.138 124 D CA 1.917 55.967 54.000 0.082 0.000 0.873 124 D CB 0.276 41.116 40.800 0.067 0.000 1.183 124 D HN 0.924 nan 8.370 nan 0.000 0.458 125 G N 1.771 110.661 108.800 0.150 0.000 2.195 125 G HA2 -0.242 3.714 3.960 -0.007 0.000 0.246 125 G HA3 -0.242 3.714 3.960 -0.007 0.000 0.246 125 G C 0.031 175.150 174.900 0.364 0.000 0.984 125 G CA -0.292 44.949 45.100 0.236 0.000 0.633 125 G HN 0.532 nan 8.290 nan 0.000 0.525 126 D N 0.733 121.261 120.400 0.212 0.000 2.344 126 D HA 0.554 5.190 4.640 -0.007 0.000 0.244 126 D C 1.104 177.437 176.300 0.055 0.000 1.134 126 D CA 0.395 54.425 54.000 0.050 0.000 0.930 126 D CB 1.108 41.865 40.800 -0.070 0.000 1.175 126 D HN 0.779 nan 8.370 nan 0.000 0.437 127 I N -2.127 118.361 120.570 -0.136 0.000 2.433 127 I HA 0.549 4.715 4.170 -0.007 0.000 0.292 127 I C -1.047 174.961 176.117 -0.181 0.000 1.001 127 I CA -0.941 60.310 61.300 -0.082 0.000 1.119 127 I CB 1.881 39.874 38.000 -0.012 0.000 1.289 127 I HN -0.124 nan 8.210 nan 0.000 0.438 128 V N 5.816 125.680 119.914 -0.083 0.000 2.349 128 V HA 0.326 4.442 4.120 -0.007 0.000 0.284 128 V C -0.079 175.983 176.094 -0.054 0.000 1.014 128 V CA -0.524 61.729 62.300 -0.077 0.000 0.826 128 V CB 1.214 33.033 31.823 -0.007 0.000 1.009 128 V HN 0.854 nan 8.190 nan 0.000 0.431 129 N N 5.287 123.898 118.700 -0.147 0.000 2.444 129 N HA 0.448 5.184 4.740 -0.007 0.000 0.271 129 N C -0.995 174.468 175.510 -0.078 0.000 1.069 129 N CA -0.229 52.716 53.050 -0.176 0.000 0.965 129 N CB 1.120 39.459 38.487 -0.246 0.000 1.092 129 N HN 0.604 nan 8.380 nan 0.000 0.476 130 I N 1.934 122.502 120.570 -0.004 0.000 2.404 130 I HA 0.206 4.372 4.170 -0.007 0.000 0.293 130 I C -0.445 175.661 176.117 -0.017 0.000 0.992 130 I CA -0.789 60.518 61.300 0.012 0.000 1.149 130 I CB 1.781 39.817 38.000 0.061 0.000 1.315 130 I HN 0.358 nan 8.210 nan 0.000 0.446 131 D N 6.072 126.454 120.400 -0.030 0.000 2.549 131 D HA 0.456 5.092 4.640 -0.007 0.000 0.251 131 D C -1.517 174.774 176.300 -0.015 0.000 1.153 131 D CA -0.219 53.765 54.000 -0.028 0.000 0.861 131 D CB 2.210 42.989 40.800 -0.035 0.000 1.207 131 D HN 0.243 nan 8.370 nan 0.000 0.543 132 V N 3.234 123.144 119.914 -0.006 0.000 2.735 132 V HA 0.730 4.846 4.120 -0.007 0.000 0.310 132 V C -0.905 175.176 176.094 -0.021 0.000 1.061 132 V CA -0.150 62.142 62.300 -0.013 0.000 0.913 132 V CB 2.227 34.042 31.823 -0.012 0.000 1.005 132 V HN 0.652 nan 8.190 nan 0.000 0.428 133 T N 5.426 119.943 114.554 -0.062 0.000 2.886 133 T HA 0.798 5.144 4.350 -0.007 0.000 0.292 133 T C -0.561 174.088 174.700 -0.085 0.000 1.012 133 T CA -0.117 61.908 62.100 -0.125 0.000 0.982 133 T CB 1.605 70.235 68.868 -0.396 0.000 1.018 133 T HN 1.115 nan 8.240 nan 0.000 0.451 134 A N 2.468 125.266 122.820 -0.037 0.000 2.330 134 A HA 0.739 5.055 4.320 -0.007 0.000 0.327 134 A C -1.583 176.013 177.584 0.021 0.000 1.155 134 A CA -0.658 51.376 52.037 -0.005 0.000 0.803 134 A CB 0.805 19.800 19.000 -0.008 0.000 1.208 134 A HN 0.850 nan 8.150 nan 0.000 0.477 135 Y N 2.814 123.043 120.300 -0.118 0.000 2.345 135 Y HA 0.702 5.248 4.550 -0.007 0.000 0.331 135 Y C -0.830 174.973 175.900 -0.162 0.000 0.959 135 Y CA -0.975 56.962 58.100 -0.272 0.000 1.204 135 Y CB 0.895 39.166 38.460 -0.316 0.000 1.135 135 Y HN 0.720 nan 8.280 nan 0.000 0.477 136 I N 4.495 124.724 120.570 -0.567 0.000 2.841 136 I HA 0.514 4.680 4.170 -0.007 0.000 0.298 136 I C 0.468 176.324 176.117 -0.434 0.000 1.304 136 I CA -0.175 60.874 61.300 -0.419 0.000 1.019 136 I CB 2.092 39.979 38.000 -0.187 0.000 1.282 136 I HN 0.757 nan 8.210 nan 0.000 0.432 137 G N 4.173 112.772 108.800 -0.335 0.000 2.203 137 G HA2 -0.123 3.833 3.960 -0.007 0.000 0.263 137 G HA3 -0.123 3.833 3.960 -0.007 0.000 0.263 137 G C 1.085 175.798 174.900 -0.312 0.000 1.012 137 G CA 0.623 45.573 45.100 -0.249 0.000 0.749 137 G HN 2.212 nan 8.290 nan 0.000 0.512 138 G N -3.017 105.441 108.800 -0.570 0.000 2.148 138 G HA2 0.118 4.074 3.960 -0.007 0.000 0.254 138 G HA3 0.118 4.074 3.960 -0.007 0.000 0.254 138 G C 0.877 175.604 174.900 -0.288 0.000 0.981 138 G CA 1.524 46.369 45.100 -0.425 0.000 0.670 138 G HN 2.415 nan 8.290 nan 0.000 0.528 139 V N -3.853 115.794 119.914 -0.445 0.000 3.160 139 V HA 0.890 5.006 4.120 -0.007 0.000 0.310 139 V C -0.137 175.827 176.094 -0.217 0.000 1.181 139 V CA -1.594 60.621 62.300 -0.143 0.000 1.047 139 V CB 1.945 33.741 31.823 -0.046 0.000 1.068 139 V HN 0.330 nan 8.190 nan 0.000 0.441 140 H N 0.301 119.414 119.070 0.072 0.000 2.573 140 H HA 0.801 5.353 4.556 -0.007 0.000 0.351 140 H C -0.145 175.172 175.328 -0.018 0.000 1.163 140 H CA -0.048 56.013 56.048 0.022 0.000 1.205 140 H CB 2.366 32.102 29.762 -0.043 0.000 1.605 140 H HN 1.177 nan 8.280 nan 0.000 0.525 141 G N 0.855 109.701 108.800 0.076 0.000 2.687 141 G HA2 0.287 4.243 3.960 -0.007 0.000 0.301 141 G HA3 0.287 4.243 3.960 -0.007 0.000 0.301 141 G C -1.496 173.421 174.900 0.029 0.000 1.416 141 G CA -0.415 44.712 45.100 0.045 0.000 1.005 141 G HN 0.499 nan 8.290 nan 0.000 0.509 142 D N 0.349 120.782 120.400 0.055 0.000 2.593 142 D HA 0.691 5.327 4.640 -0.007 0.000 0.251 142 D C -0.663 175.688 176.300 0.084 0.000 1.140 142 D CA -0.186 53.859 54.000 0.075 0.000 0.855 142 D CB 2.274 43.178 40.800 0.173 0.000 1.267 142 D HN 0.369 nan 8.370 nan 0.000 0.532 143 T N 2.247 116.836 114.554 0.058 0.000 2.889 143 T HA 0.663 5.009 4.350 -0.007 0.000 0.315 143 T C -1.757 172.934 174.700 -0.015 0.000 1.291 143 T CA -0.689 61.425 62.100 0.023 0.000 1.028 143 T CB 0.905 69.804 68.868 0.052 0.000 1.235 143 T HN 0.598 nan 8.240 nan 0.000 0.491 144 N N 1.476 120.129 118.700 -0.080 0.000 2.591 144 N HA 0.823 5.559 4.740 -0.007 0.000 0.263 144 N C -1.604 173.756 175.510 -0.250 0.000 1.308 144 N CA -0.560 52.419 53.050 -0.119 0.000 0.837 144 N CB 1.731 40.153 38.487 -0.108 0.000 1.548 144 N HN 0.905 nan 8.380 nan 0.000 0.493 145 A N -0.154 122.434 122.820 -0.387 0.000 2.604 145 A HA 0.727 5.043 4.320 -0.007 0.000 0.295 145 A C -1.317 175.645 177.584 -1.037 0.000 1.067 145 A CA -0.727 50.772 52.037 -0.898 0.000 0.683 145 A CB 1.249 19.838 19.000 -0.685 0.000 1.281 145 A HN 0.623 nan 8.150 nan 0.000 0.407 146 T N 1.731 115.353 114.554 -1.554 0.000 2.767 146 T HA 0.605 4.951 4.350 -0.007 0.000 0.284 146 T C -1.019 173.295 174.700 -0.643 0.000 0.973 146 T CA 0.376 61.989 62.100 -0.813 0.000 0.996 146 T CB -0.226 68.235 68.868 -0.677 0.000 0.927 146 T HN 0.312 nan 8.240 nan 0.000 0.456 147 F N 5.094 124.959 119.950 -0.143 0.000 2.458 147 F HA 0.433 4.956 4.527 -0.006 0.000 0.336 147 F C -1.907 173.881 175.800 -0.019 0.000 1.114 147 F CA -2.648 55.327 58.000 -0.042 0.000 0.987 147 F CB 1.604 40.571 39.000 -0.054 0.000 1.130 147 F HN 0.309 nan 8.300 nan 0.000 0.458 148 P HA 0.292 nan 4.420 nan 0.000 0.279 148 P C -1.293 176.080 177.300 0.122 0.000 1.239 148 P CA -0.357 62.822 63.100 0.133 0.000 0.789 148 P CB 1.408 33.182 31.700 0.124 0.000 0.933 149 A N 2.706 125.585 122.820 0.099 0.000 2.267 149 A HA 0.680 4.996 4.320 -0.007 0.000 0.315 149 A C 0.777 178.408 177.584 0.079 0.000 1.297 149 A CA 0.141 52.221 52.037 0.072 0.000 0.865 149 A CB -0.203 18.826 19.000 0.049 0.000 1.165 149 A HN 0.859 nan 8.150 nan 0.000 0.513 150 G N 1.986 110.825 108.800 0.065 0.000 2.601 150 G HA2 -0.182 3.774 3.960 -0.007 0.000 0.252 150 G HA3 -0.182 3.774 3.960 -0.007 0.000 0.252 150 G C -0.532 174.410 174.900 0.072 0.000 1.294 150 G CA 0.051 45.188 45.100 0.062 0.000 0.912 150 G HN 0.775 nan 8.290 nan 0.000 0.574 151 D N 0.756 121.196 120.400 0.067 0.000 2.339 151 D HA 0.426 5.062 4.640 -0.007 0.000 0.241 151 D C 0.435 176.786 176.300 0.085 0.000 1.183 151 D CA -0.012 54.027 54.000 0.065 0.000 0.859 151 D CB 1.488 42.316 40.800 0.047 0.000 1.067 151 D HN 0.362 nan 8.370 nan 0.000 0.484 152 V N 2.108 122.081 119.914 0.099 0.000 2.509 152 V HA 0.360 4.476 4.120 -0.007 0.000 0.284 152 V C 0.841 176.985 176.094 0.083 0.000 1.047 152 V CA -0.930 61.451 62.300 0.135 0.000 0.952 152 V CB 1.451 33.375 31.823 0.169 0.000 0.988 152 V HN 0.634 nan 8.190 nan 0.000 0.469 153 A N 3.168 126.026 122.820 0.063 0.000 2.520 153 A HA 0.080 4.396 4.320 -0.007 0.000 0.235 153 A C 1.224 178.767 177.584 -0.068 0.000 1.065 153 A CA -0.105 51.898 52.037 -0.056 0.000 0.764 153 A CB -0.083 18.800 19.000 -0.195 0.000 1.002 153 A HN 0.927 nan 8.150 nan 0.000 0.502 154 D N 0.551 120.904 120.400 -0.079 0.000 2.133 154 D HA -0.193 4.443 4.640 -0.007 0.000 0.195 154 D C 1.668 177.922 176.300 -0.077 0.000 0.997 154 D CA 1.981 55.947 54.000 -0.057 0.000 0.840 154 D CB -0.124 40.643 40.800 -0.055 0.000 0.947 154 D HN 0.881 nan 8.370 nan 0.000 0.452 155 E N -0.451 119.647 120.200 -0.170 0.000 2.150 155 E HA -0.180 4.166 4.350 -0.007 0.000 0.193 155 E C 1.681 178.236 176.600 -0.075 0.000 0.985 155 E CA 0.900 57.207 56.400 -0.155 0.000 0.814 155 E CB 0.047 29.572 29.700 -0.292 0.000 0.752 155 E HN 0.524 nan 8.360 nan 0.000 0.466 156 H N -0.943 118.078 119.070 -0.080 0.000 2.415 156 H HA 0.076 4.629 4.556 -0.005 0.000 0.297 156 H C 2.282 177.631 175.328 0.035 0.000 1.048 156 H CA 0.673 56.709 56.048 -0.020 0.000 1.365 156 H CB 0.175 29.916 29.762 -0.035 0.000 1.421 156 H HN -0.004 nan 8.280 nan 0.000 0.533 157 R N 1.197 121.784 120.500 0.146 0.000 2.083 157 R HA -0.136 4.200 4.340 -0.007 0.000 0.237 157 R C 1.955 178.291 176.300 0.060 0.000 1.137 157 R CA 1.353 57.511 56.100 0.097 0.000 0.951 157 R CB -0.258 30.078 30.300 0.061 0.000 0.851 157 R HN 0.271 nan 8.270 nan 0.000 0.434 158 L N 0.695 121.938 121.223 0.033 0.000 2.083 158 L HA -0.189 4.147 4.340 -0.007 0.000 0.209 158 L C 2.520 179.401 176.870 0.017 0.000 1.083 158 L CA 0.619 55.460 54.840 0.002 0.000 0.752 158 L CB -0.516 41.532 42.059 -0.018 0.000 0.899 158 L HN 0.289 nan 8.230 nan 0.000 0.433 159 L N -0.441 120.795 121.223 0.021 0.000 2.042 159 L HA -0.180 4.157 4.340 -0.007 0.000 0.210 159 L C 2.355 179.210 176.870 -0.024 0.000 1.076 159 L CA 1.724 56.486 54.840 -0.130 0.000 0.749 159 L CB -0.378 41.571 42.059 -0.183 0.000 0.893 159 L HN -0.077 nan 8.230 nan 0.000 0.432 160 V N -0.092 119.858 119.914 0.061 0.000 2.307 160 V HA -0.259 3.857 4.120 -0.007 0.000 0.245 160 V C 2.293 178.457 176.094 0.116 0.000 1.045 160 V CA 1.962 64.353 62.300 0.151 0.000 1.024 160 V CB -0.843 31.073 31.823 0.155 0.000 0.651 160 V HN 0.453 nan 8.190 nan 0.000 0.449 161 D N -0.031 120.389 120.400 0.035 0.000 2.144 161 D HA -0.150 4.486 4.640 -0.007 0.000 0.199 161 D C 2.401 178.679 176.300 -0.036 0.000 0.984 161 D CA 1.246 55.225 54.000 -0.034 0.000 0.834 161 D CB -0.236 40.549 40.800 -0.025 0.000 0.955 161 D HN 0.386 nan 8.370 nan 0.000 0.465 162 R N -0.120 120.390 120.500 0.017 0.000 2.153 162 R HA 0.022 4.358 4.340 -0.007 0.000 0.218 162 R C 2.231 178.662 176.300 0.219 0.000 1.072 162 R CA 0.991 57.176 56.100 0.143 0.000 0.990 162 R CB -0.132 30.156 30.300 -0.020 0.000 0.889 162 R HN 0.094 nan 8.270 nan 0.000 0.452 163 T N 0.582 115.209 114.554 0.121 0.000 2.777 163 T HA -0.139 4.207 4.350 -0.007 0.000 0.266 163 T C 1.727 176.393 174.700 -0.058 0.000 1.040 163 T CA 1.051 63.228 62.100 0.129 0.000 1.141 163 T CB -0.122 68.865 68.868 0.200 0.000 0.868 163 T HN 0.255 nan 8.240 nan 0.000 0.444 164 R N 0.923 121.158 120.500 -0.442 0.000 2.091 164 R HA -0.170 4.166 4.340 -0.007 0.000 0.238 164 R C 2.430 178.468 176.300 -0.435 0.000 1.136 164 R CA 1.860 57.379 56.100 -0.969 0.000 0.959 164 R CB -0.177 29.370 30.300 -1.255 0.000 0.856 164 R HN 0.292 nan 8.270 nan 0.000 0.437 165 E N 0.286 120.336 120.200 -0.249 0.000 2.072 165 E HA -0.113 4.233 4.350 -0.007 0.000 0.191 165 E C 1.696 178.136 176.600 -0.266 0.000 0.985 165 E CA 1.602 57.870 56.400 -0.221 0.000 0.801 165 E CB -0.219 29.396 29.700 -0.140 0.000 0.750 165 E HN 0.432 nan 8.360 nan 0.000 0.452 166 A N -0.285 122.461 122.820 -0.124 0.000 1.908 166 A HA -0.223 4.093 4.320 -0.007 0.000 0.218 166 A C 2.455 180.007 177.584 -0.053 0.000 1.181 166 A CA 2.308 54.316 52.037 -0.048 0.000 0.627 166 A CB -1.201 17.931 19.000 0.220 0.000 0.818 166 A HN 0.392 nan 8.150 nan 0.000 0.445 167 T N 0.036 114.556 114.554 -0.057 0.000 2.746 167 T HA -0.132 4.214 4.350 -0.007 0.000 0.267 167 T C 1.951 176.631 174.700 -0.032 0.000 1.039 167 T CA 1.659 63.740 62.100 -0.031 0.000 1.142 167 T CB -0.248 68.602 68.868 -0.030 0.000 0.866 167 T HN 0.304 nan 8.240 nan 0.000 0.444 168 M N 0.957 120.503 119.600 -0.089 0.000 2.175 168 M HA 0.065 4.541 4.480 -0.007 0.000 0.264 168 M C 2.267 178.524 176.300 -0.071 0.000 1.063 168 M CA 1.306 56.565 55.300 -0.068 0.000 1.119 168 M CB -1.036 31.503 32.600 -0.102 0.000 1.377 168 M HN 0.194 nan 8.290 nan 0.000 0.415 169 R N -0.050 120.379 120.500 -0.118 0.000 2.096 169 R HA -0.045 4.291 4.340 -0.007 0.000 0.235 169 R C 2.325 178.601 176.300 -0.041 0.000 1.127 169 R CA 1.411 57.447 56.100 -0.107 0.000 0.968 169 R CB -0.448 29.735 30.300 -0.196 0.000 0.861 169 R HN 0.387 nan 8.270 nan 0.000 0.440 170 A N 1.195 124.008 122.820 -0.013 0.000 1.898 170 A HA -0.128 4.188 4.320 -0.007 0.000 0.216 170 A C 2.123 179.740 177.584 0.053 0.000 1.181 170 A CA 1.130 53.190 52.037 0.038 0.000 0.620 170 A CB -0.437 18.608 19.000 0.075 0.000 0.819 170 A HN 0.174 nan 8.150 nan 0.000 0.442 171 I N 0.239 120.836 120.570 0.045 0.000 2.264 171 I HA -0.245 3.921 4.170 -0.007 0.000 0.248 171 I C 1.450 177.577 176.117 0.016 0.000 1.111 171 I CA 1.086 62.411 61.300 0.042 0.000 1.382 171 I CB -0.365 37.651 38.000 0.027 0.000 1.060 171 I HN 0.277 nan 8.210 nan 0.000 0.418 172 N N 0.230 118.929 118.700 -0.002 0.000 2.521 172 N HA -0.083 4.653 4.740 -0.007 0.000 0.188 172 N C 1.733 177.245 175.510 0.003 0.000 1.146 172 N CA 1.353 54.397 53.050 -0.010 0.000 0.893 172 N CB -0.236 38.236 38.487 -0.025 0.000 0.975 172 N HN 0.479 nan 8.380 nan 0.000 0.451 173 T N -3.129 111.436 114.554 0.019 0.000 3.067 173 T HA 0.114 4.460 4.350 -0.007 0.000 0.257 173 T C 0.829 175.555 174.700 0.044 0.000 1.105 173 T CA -0.078 62.038 62.100 0.027 0.000 1.104 173 T CB -0.100 68.786 68.868 0.031 0.000 0.925 173 T HN -0.234 nan 8.240 nan 0.000 0.498 174 V N 2.418 122.368 119.914 0.060 0.000 2.479 174 V HA 0.424 4.540 4.120 -0.007 0.000 0.281 174 V C 0.054 176.182 176.094 0.057 0.000 1.031 174 V CA 0.092 62.447 62.300 0.091 0.000 1.038 174 V CB 0.259 32.147 31.823 0.107 0.000 0.981 174 V HN 0.531 nan 8.190 nan 0.000 0.478 175 K N 6.873 127.314 120.400 0.067 0.000 2.572 175 K HA 0.450 4.766 4.320 -0.007 0.000 0.263 175 K C -3.017 173.618 176.600 0.058 0.000 0.932 175 K CA -1.666 54.648 56.287 0.046 0.000 0.838 175 K CB 2.792 35.311 32.500 0.032 0.000 1.366 175 K HN 0.290 nan 8.250 nan 0.000 0.425 176 P HA 0.068 nan 4.420 nan 0.000 0.268 176 P C 0.494 177.820 177.300 0.045 0.000 1.205 176 P CA 1.141 64.273 63.100 0.054 0.000 0.771 176 P CB 0.820 32.546 31.700 0.044 0.000 0.858 177 G N 2.198 111.027 108.800 0.049 0.000 2.268 177 G HA2 -0.234 3.722 3.960 -0.007 0.000 0.240 177 G HA3 -0.234 3.722 3.960 -0.007 0.000 0.240 177 G C 0.364 175.284 174.900 0.034 0.000 1.010 177 G CA -0.339 44.784 45.100 0.038 0.000 0.618 177 G HN 0.581 nan 8.290 nan 0.000 0.516 178 R N 1.079 121.601 120.500 0.037 0.000 2.539 178 R HA 0.591 4.927 4.340 -0.007 0.000 0.275 178 R C 0.791 177.103 176.300 0.019 0.000 1.077 178 R CA 0.195 56.311 56.100 0.027 0.000 1.097 178 R CB 0.826 31.144 30.300 0.030 0.000 1.018 178 R HN 0.550 nan 8.270 nan 0.000 0.483 179 A N 2.739 125.562 122.820 0.006 0.000 2.477 179 A HA -0.009 4.307 4.320 -0.007 0.000 0.246 179 A C 1.190 178.749 177.584 -0.042 0.000 1.078 179 A CA -0.334 51.696 52.037 -0.012 0.000 0.770 179 A CB 0.263 19.254 19.000 -0.014 0.000 1.011 179 A HN 0.790 nan 8.150 nan 0.000 0.494 180 L N 3.469 124.641 121.223 -0.085 0.000 2.129 180 L HA -0.194 4.142 4.340 -0.007 0.000 0.212 180 L C 2.695 179.472 176.870 -0.156 0.000 1.087 180 L CA 2.812 57.546 54.840 -0.177 0.000 0.757 180 L CB -0.492 41.400 42.059 -0.278 0.000 0.896 180 L HN 0.896 nan 8.230 nan 0.000 0.434 181 S N -1.492 114.137 115.700 -0.117 0.000 2.469 181 S HA -0.148 4.318 4.470 -0.007 0.000 0.238 181 S C 1.984 176.544 174.600 -0.067 0.000 0.998 181 S CA 1.019 59.155 58.200 -0.108 0.000 0.957 181 S CB -1.464 61.689 63.200 -0.078 0.000 0.764 181 S HN 0.448 nan 8.310 nan 0.000 0.514 182 V N -0.218 119.672 119.914 -0.041 0.000 2.594 182 V HA -0.050 4.066 4.120 -0.007 0.000 0.253 182 V C 2.138 178.233 176.094 0.001 0.000 1.069 182 V CA 1.386 63.680 62.300 -0.010 0.000 1.082 182 V CB -1.069 30.755 31.823 0.002 0.000 0.680 182 V HN 0.512 nan 8.190 nan 0.000 0.469 183 I N 1.894 122.457 120.570 -0.012 0.000 2.142 183 I HA -0.103 4.063 4.170 -0.007 0.000 0.240 183 I C 2.796 178.940 176.117 0.046 0.000 1.078 183 I CA 1.981 63.298 61.300 0.028 0.000 1.343 183 I CB -0.988 37.020 38.000 0.014 0.000 1.046 183 I HN 0.445 nan 8.210 nan 0.000 0.405 184 G N 0.004 108.801 108.800 -0.003 0.000 2.422 184 G HA2 -0.235 3.721 3.960 -0.007 0.000 0.218 184 G HA3 -0.235 3.721 3.960 -0.007 0.000 0.218 184 G C 1.765 176.700 174.900 0.057 0.000 1.140 184 G CA 0.394 45.506 45.100 0.020 0.000 0.775 184 G HN 0.247 nan 8.290 nan 0.000 0.545 185 R N -0.205 120.313 120.500 0.030 0.000 2.073 185 R HA -0.050 4.286 4.340 -0.007 0.000 0.234 185 R C 2.602 178.945 176.300 0.072 0.000 1.134 185 R CA 1.535 57.664 56.100 0.049 0.000 0.952 185 R CB -0.387 29.930 30.300 0.028 0.000 0.850 185 R HN 0.250 nan 8.270 nan 0.000 0.433 186 V N 0.932 120.886 119.914 0.067 0.000 2.358 186 V HA -0.231 3.886 4.120 -0.007 0.000 0.246 186 V C 2.266 178.435 176.094 0.125 0.000 1.047 186 V CA 1.723 64.070 62.300 0.079 0.000 1.035 186 V CB -0.279 31.573 31.823 0.049 0.000 0.658 186 V HN 0.331 nan 8.190 nan 0.000 0.452 187 I N -0.202 120.449 120.570 0.136 0.000 2.202 187 I HA -0.236 3.930 4.170 -0.007 0.000 0.242 187 I C 2.567 178.817 176.117 0.222 0.000 1.091 187 I CA 1.864 63.275 61.300 0.186 0.000 1.368 187 I CB -0.265 37.839 38.000 0.175 0.000 1.058 187 I HN 0.354 nan 8.210 nan 0.000 0.410 188 E N 0.179 120.491 120.200 0.187 0.000 2.152 188 E HA -0.205 4.141 4.350 -0.007 0.000 0.192 188 E C 2.272 178.954 176.600 0.137 0.000 0.983 188 E CA 1.089 57.596 56.400 0.178 0.000 0.818 188 E CB 0.094 29.901 29.700 0.178 0.000 0.758 188 E HN 0.270 nan 8.360 nan 0.000 0.467 189 S N -0.762 115.012 115.700 0.124 0.000 2.368 189 S HA -0.204 4.262 4.470 -0.007 0.000 0.225 189 S C 1.821 176.474 174.600 0.089 0.000 1.030 189 S CA 1.214 59.464 58.200 0.082 0.000 0.999 189 S CB -0.386 62.863 63.200 0.081 0.000 0.844 189 S HN 0.516 nan 8.310 nan 0.000 0.459 190 Y N 1.915 122.239 120.300 0.041 0.000 2.184 190 Y HA 0.116 4.663 4.550 -0.004 0.000 0.290 190 Y C 2.437 178.404 175.900 0.111 0.000 1.129 190 Y CA 1.091 59.227 58.100 0.061 0.000 1.144 190 Y CB -0.979 37.559 38.460 0.129 0.000 0.995 190 Y HN 0.295 nan 8.280 nan 0.000 0.513 191 A N 0.503 123.454 122.820 0.219 0.000 1.940 191 A HA -0.240 4.076 4.320 -0.007 0.000 0.219 191 A C 1.940 179.538 177.584 0.023 0.000 1.176 191 A CA 2.025 54.210 52.037 0.247 0.000 0.631 191 A CB -0.778 18.423 19.000 0.335 0.000 0.814 191 A HN 0.571 nan 8.150 nan 0.000 0.446 192 N N -0.278 118.397 118.700 -0.041 0.000 2.381 192 N HA -0.069 4.667 4.740 -0.007 0.000 0.182 192 N C 1.617 176.950 175.510 -0.294 0.000 1.025 192 N CA 0.775 53.762 53.050 -0.106 0.000 0.888 192 N CB -0.400 38.064 38.487 -0.039 0.000 0.965 192 N HN 0.540 nan 8.380 nan 0.000 0.438 193 R N -0.507 119.673 120.500 -0.533 0.000 2.159 193 R HA -0.050 4.286 4.340 -0.007 0.000 0.237 193 R C 0.718 176.411 176.300 -1.012 0.000 1.131 193 R CA 1.037 56.620 56.100 -0.861 0.000 0.982 193 R CB -0.230 29.292 30.300 -1.297 0.000 0.868 193 R HN 0.303 nan 8.270 nan 0.000 0.453 194 F N -1.083 118.568 119.950 -0.498 0.000 2.678 194 F HA 0.323 4.845 4.527 -0.008 0.000 0.305 194 F C 1.343 176.785 175.800 -0.597 0.000 1.090 194 F CA 0.083 57.673 58.000 -0.683 0.000 1.272 194 F CB 0.943 39.208 39.000 -1.226 0.000 1.060 194 F HN 0.077 nan 8.300 nan 0.000 0.576 195 G N 0.006 108.654 108.800 -0.254 0.000 2.176 195 G HA2 -0.310 3.646 3.960 -0.007 0.000 0.252 195 G HA3 -0.310 3.646 3.960 -0.007 0.000 0.252 195 G C -0.212 174.748 174.900 0.100 0.000 1.024 195 G CA -0.234 44.823 45.100 -0.072 0.000 0.755 195 G HN 0.229 nan 8.290 nan 0.000 0.507 196 Y N 0.075 120.435 120.300 0.100 0.000 2.326 196 Y HA 0.536 5.084 4.550 -0.004 0.000 0.324 196 Y C 0.846 176.796 175.900 0.084 0.000 1.291 196 Y CA -1.870 56.289 58.100 0.099 0.000 1.348 196 Y CB 0.762 39.299 38.460 0.128 0.000 1.294 196 Y HN 0.208 nan 8.280 nan 0.000 0.525 197 N N -0.270 118.585 118.700 0.258 0.000 2.372 197 N HA 0.486 5.222 4.740 -0.007 0.000 0.285 197 N C -1.604 174.000 175.510 0.157 0.000 1.008 197 N CA -0.588 52.562 53.050 0.167 0.000 0.880 197 N CB 1.818 40.378 38.487 0.122 0.000 1.239 197 N HN 0.182 nan 8.380 nan 0.000 0.484 198 V N 2.605 122.616 119.914 0.162 0.000 2.461 198 V HA 0.151 4.267 4.120 -0.007 0.000 0.275 198 V C 0.439 176.631 176.094 0.164 0.000 1.047 198 V CA -0.722 61.685 62.300 0.178 0.000 0.955 198 V CB 1.210 33.170 31.823 0.228 0.000 0.988 198 V HN 0.388 nan 8.190 nan 0.000 0.471 199 V N 7.043 127.051 119.914 0.156 0.000 2.673 199 V HA 0.102 4.219 4.120 -0.007 0.000 0.303 199 V C 1.293 177.523 176.094 0.227 0.000 1.046 199 V CA 0.446 62.841 62.300 0.159 0.000 1.126 199 V CB 0.597 32.506 31.823 0.143 0.000 0.934 199 V HN 0.865 nan 8.190 nan 0.000 0.487 200 R N 1.547 122.128 120.500 0.134 0.000 2.221 200 R HA 0.103 4.439 4.340 -0.007 0.000 0.195 200 R C 0.830 177.198 176.300 0.113 0.000 0.956 200 R CA 0.101 56.258 56.100 0.096 0.000 1.064 200 R CB 0.193 30.318 30.300 -0.291 0.000 1.049 200 R HN 0.643 nan 8.270 nan 0.000 0.534 201 D N -0.090 120.314 120.400 0.006 0.000 2.355 201 D HA 0.038 4.674 4.640 -0.007 0.000 0.218 201 D C -0.390 175.579 176.300 -0.551 0.000 1.004 201 D CA 0.800 54.668 54.000 -0.219 0.000 0.880 201 D CB 0.246 40.889 40.800 -0.260 0.000 0.911 201 D HN -0.012 nan 8.370 nan 0.000 0.528 202 F N -0.028 119.914 119.950 -0.014 0.000 2.508 202 F HA 0.412 4.935 4.527 -0.007 0.000 0.325 202 F C 0.873 176.722 175.800 0.082 0.000 1.090 202 F CA -0.867 57.125 58.000 -0.012 0.000 0.945 202 F CB 2.021 40.964 39.000 -0.095 0.000 1.156 202 F HN -0.357 nan 8.300 nan 0.000 0.463 203 T N -1.113 113.561 114.554 0.201 0.000 2.865 203 T HA 0.787 5.133 4.350 -0.007 0.000 0.294 203 T C -0.082 174.723 174.700 0.175 0.000 1.119 203 T CA -0.860 61.272 62.100 0.053 0.000 1.007 203 T CB 1.404 70.224 68.868 -0.079 0.000 1.225 203 T HN 0.796 nan 8.240 nan 0.000 0.515 204 G N -0.162 108.623 108.800 -0.025 0.000 2.621 204 G HA2 0.615 4.571 3.960 -0.007 0.000 0.271 204 G HA3 0.615 4.571 3.960 -0.007 0.000 0.271 204 G C -0.662 174.298 174.900 0.101 0.000 1.236 204 G CA -0.483 44.697 45.100 0.134 0.000 0.958 204 G HN 1.353 nan 8.290 nan 0.000 0.512 205 H N -3.755 115.357 119.070 0.069 0.000 3.068 205 H HA 0.570 5.122 4.556 -0.007 0.000 0.342 205 H C 0.124 175.489 175.328 0.062 0.000 1.284 205 H CA -0.684 55.382 56.048 0.029 0.000 1.181 205 H CB 0.571 30.415 29.762 0.136 0.000 1.898 205 H HN 0.814 nan 8.280 nan 0.000 0.540 206 G N 0.745 109.556 108.800 0.018 0.000 2.554 206 G HA2 0.400 4.356 3.960 -0.007 0.000 0.238 206 G HA3 0.400 4.356 3.960 -0.007 0.000 0.238 206 G C -0.621 174.406 174.900 0.212 0.000 1.259 206 G CA -0.199 44.934 45.100 0.055 0.000 0.843 206 G HN 0.847 nan 8.290 nan 0.000 0.582 207 I N 0.679 121.353 120.570 0.172 0.000 2.827 207 I HA 0.723 4.889 4.170 -0.007 0.000 0.298 207 I C 0.384 176.610 176.117 0.182 0.000 1.235 207 I CA -0.121 61.304 61.300 0.209 0.000 1.021 207 I CB 2.026 40.138 38.000 0.186 0.000 1.259 207 I HN 0.871 nan 8.210 nan 0.000 0.427 208 G N 2.086 111.018 108.800 0.221 0.000 2.825 208 G HA2 0.045 4.001 3.960 -0.007 0.000 0.100 208 G HA3 0.045 4.001 3.960 -0.007 0.000 0.100 208 G C 0.514 175.570 174.900 0.260 0.000 1.195 208 G CA 0.485 45.704 45.100 0.199 0.000 1.317 208 G HN 0.634 nan 8.290 nan 0.000 0.632 209 T N -0.282 114.414 114.554 0.236 0.000 3.051 209 T HA 0.218 4.564 4.350 -0.007 0.000 0.269 209 T C 1.113 176.063 174.700 0.416 0.000 1.127 209 T CA 1.998 64.261 62.100 0.272 0.000 1.107 209 T CB -0.712 68.269 68.868 0.189 0.000 0.898 209 T HN 1.211 nan 8.240 nan 0.000 0.517 210 T N -2.137 112.646 114.554 0.382 0.000 2.924 210 T HA 0.597 4.943 4.350 -0.007 0.000 0.291 210 T C 0.231 175.026 174.700 0.158 0.000 1.045 210 T CA -1.042 61.259 62.100 0.334 0.000 1.015 210 T CB 1.477 70.501 68.868 0.260 0.000 1.103 210 T HN -0.096 nan 8.240 nan 0.000 0.496 211 F N 1.442 121.150 119.950 -0.403 0.000 2.074 211 F HA 0.193 4.716 4.527 -0.007 0.000 0.293 211 F C 0.707 176.118 175.800 -0.649 0.000 1.116 211 F CA 0.808 58.316 58.000 -0.820 0.000 1.212 211 F CB -0.753 37.585 39.000 -1.103 0.000 0.998 211 F HN 0.725 nan 8.300 nan 0.000 0.471 212 H N 0.465 119.508 119.070 -0.045 0.000 2.786 212 H HA 0.207 4.759 4.556 -0.007 0.000 0.284 212 H C 0.653 176.022 175.328 0.069 0.000 1.104 212 H CA -0.281 55.699 56.048 -0.113 0.000 1.339 212 H CB 0.137 29.680 29.762 -0.365 0.000 1.427 212 H HN 0.106 nan 8.280 nan 0.000 0.497 213 N N 1.924 120.760 118.700 0.226 0.000 2.398 213 N HA 0.046 4.782 4.740 -0.007 0.000 0.188 213 N C 1.387 177.052 175.510 0.258 0.000 1.122 213 N CA 0.692 53.883 53.050 0.236 0.000 0.866 213 N CB 0.621 39.263 38.487 0.258 0.000 0.970 213 N HN 0.756 nan 8.380 nan 0.000 0.462 214 G N -0.495 108.428 108.800 0.205 0.000 2.284 214 G HA2 -0.234 3.723 3.960 -0.007 0.000 0.216 214 G HA3 -0.234 3.723 3.960 -0.007 0.000 0.216 214 G C -0.259 174.732 174.900 0.152 0.000 1.009 214 G CA 0.036 45.268 45.100 0.220 0.000 0.625 214 G HN 0.474 nan 8.290 nan 0.000 0.501 215 L N 2.381 123.535 121.223 -0.114 0.000 2.455 215 L HA 0.624 4.960 4.340 -0.007 0.000 0.272 215 L C 0.267 176.932 176.870 -0.341 0.000 1.174 215 L CA -0.187 54.220 54.840 -0.722 0.000 0.869 215 L CB 1.280 42.507 42.059 -1.386 0.000 1.130 215 L HN 0.187 nan 8.230 nan 0.000 0.474 216 V N 5.897 125.607 119.914 -0.339 0.000 2.495 216 V HA 0.460 4.576 4.120 -0.007 0.000 0.298 216 V C -0.465 175.430 176.094 -0.332 0.000 1.031 216 V CA -0.704 61.461 62.300 -0.224 0.000 0.871 216 V CB 1.915 33.648 31.823 -0.150 0.000 0.988 216 V HN 0.531 nan 8.190 nan 0.000 0.432 217 V N 6.365 126.084 119.914 -0.324 0.000 2.326 217 V HA 0.416 4.532 4.120 -0.007 0.000 0.281 217 V C -0.042 175.741 176.094 -0.518 0.000 1.015 217 V CA -0.419 61.626 62.300 -0.425 0.000 0.823 217 V CB 1.256 32.846 31.823 -0.389 0.000 1.009 217 V HN 0.621 nan 8.190 nan 0.000 0.436 218 L N 4.171 125.092 121.223 -0.504 0.000 2.395 218 L HA 0.414 4.750 4.340 -0.007 0.000 0.269 218 L C 0.882 177.416 176.870 -0.560 0.000 1.133 218 L CA -0.283 54.180 54.840 -0.629 0.000 0.812 218 L CB 0.644 42.197 42.059 -0.843 0.000 1.125 218 L HN 0.709 nan 8.230 nan 0.000 0.452 219 H N 0.434 119.418 119.070 -0.143 0.000 2.586 219 H HA 0.107 4.659 4.556 -0.007 0.000 0.273 219 H C -0.682 174.698 175.328 0.086 0.000 0.997 219 H CA -0.300 55.749 56.048 0.002 0.000 1.177 219 H CB 0.143 29.963 29.762 0.096 0.000 1.471 219 H HN 0.516 nan 8.280 nan 0.000 0.538 220 Y N -1.625 118.738 120.300 0.105 0.000 2.568 220 Y HA 0.418 4.964 4.550 -0.007 0.000 0.327 220 Y C -0.310 175.617 175.900 0.045 0.000 1.163 220 Y CA -2.043 56.105 58.100 0.081 0.000 1.219 220 Y CB 0.668 39.169 38.460 0.068 0.000 1.308 220 Y HN -0.207 nan 8.280 nan 0.000 0.503 221 D N 1.472 122.008 120.400 0.228 0.000 2.339 221 D HA 0.209 4.845 4.640 -0.007 0.000 0.256 221 D C -1.064 175.318 176.300 0.136 0.000 1.214 221 D CA 0.282 54.351 54.000 0.114 0.000 0.877 221 D CB 0.580 41.447 40.800 0.112 0.000 1.111 221 D HN 0.585 nan 8.370 nan 0.000 0.478 222 Q N 5.293 125.100 119.800 0.012 0.000 3.258 222 Q HA 0.291 4.627 4.340 -0.007 0.000 0.214 222 Q C -2.458 173.532 176.000 -0.017 0.000 0.873 222 Q CA -1.296 54.522 55.803 0.026 0.000 0.752 222 Q CB 1.764 30.512 28.738 0.017 0.000 1.396 222 Q HN 0.267 nan 8.270 nan 0.000 0.463 223 P HA 0.074 nan 4.420 nan 0.000 0.245 223 P C 0.496 177.795 177.300 -0.003 0.000 1.212 223 P CA 0.563 63.660 63.100 -0.005 0.000 0.774 223 P CB 0.422 32.127 31.700 0.008 0.000 0.999 224 A N 0.084 122.907 122.820 0.004 0.000 2.119 224 A HA 0.062 4.378 4.320 -0.007 0.000 0.217 224 A C 1.176 178.760 177.584 -0.000 0.000 1.153 224 A CA 0.285 52.326 52.037 0.007 0.000 0.692 224 A CB -0.862 18.147 19.000 0.016 0.000 0.799 224 A HN 0.068 nan 8.150 nan 0.000 0.458 225 V N 2.191 122.094 119.914 -0.018 0.000 2.599 225 V HA -0.002 4.114 4.120 -0.007 0.000 0.300 225 V C 1.553 177.640 176.094 -0.011 0.000 1.034 225 V CA 0.655 62.941 62.300 -0.024 0.000 1.115 225 V CB 0.905 32.684 31.823 -0.072 0.000 0.934 225 V HN 0.737 nan 8.190 nan 0.000 0.485 226 E N 2.468 122.676 120.200 0.013 0.000 2.472 226 E HA 0.006 4.352 4.350 -0.007 0.000 0.196 226 E C 0.606 177.228 176.600 0.036 0.000 1.033 226 E CA -0.054 56.359 56.400 0.023 0.000 0.886 226 E CB -0.154 29.563 29.700 0.030 0.000 0.944 226 E HN 0.583 nan 8.360 nan 0.000 0.492 227 T N 3.196 117.776 114.554 0.044 0.000 2.908 227 T HA 0.127 4.473 4.350 -0.007 0.000 0.301 227 T C 0.284 175.006 174.700 0.037 0.000 1.019 227 T CA 0.088 62.238 62.100 0.083 0.000 1.152 227 T CB 0.431 69.329 68.868 0.050 0.000 0.966 227 T HN 0.072 nan 8.240 nan 0.000 0.540 228 I N 3.279 123.893 120.570 0.074 0.000 2.460 228 I HA 0.323 4.489 4.170 -0.007 0.000 0.298 228 I C 0.622 176.785 176.117 0.077 0.000 0.989 228 I CA -1.165 60.168 61.300 0.055 0.000 1.173 228 I CB 1.441 39.475 38.000 0.056 0.000 1.338 228 I HN 0.625 nan 8.210 nan 0.000 0.456 229 M N 5.423 125.064 119.600 0.069 0.000 2.219 229 M HA 0.221 4.697 4.480 -0.007 0.000 0.353 229 M C -0.154 176.222 176.300 0.126 0.000 1.304 229 M CA 0.359 55.736 55.300 0.128 0.000 1.115 229 M CB 0.330 33.023 32.600 0.155 0.000 1.664 229 M HN 0.441 nan 8.290 nan 0.000 0.459 230 Q N 3.078 122.967 119.800 0.148 0.000 2.423 230 Q HA 0.487 4.823 4.340 -0.007 0.000 0.278 230 Q C -2.507 173.556 176.000 0.105 0.000 1.097 230 Q CA -2.158 53.712 55.803 0.112 0.000 0.809 230 Q CB 2.330 31.141 28.738 0.122 0.000 1.391 230 Q HN 0.328 nan 8.270 nan 0.000 0.428 231 P HA -0.018 nan 4.420 nan 0.000 0.264 231 P C 0.513 177.850 177.300 0.061 0.000 1.193 231 P CA 1.173 64.305 63.100 0.053 0.000 0.763 231 P CB 0.381 32.103 31.700 0.037 0.000 0.810 232 G N 2.065 110.893 108.800 0.047 0.000 2.217 232 G HA2 -0.265 3.691 3.960 -0.007 0.000 0.246 232 G HA3 -0.265 3.691 3.960 -0.007 0.000 0.246 232 G C 0.220 175.167 174.900 0.078 0.000 0.990 232 G CA -0.326 44.804 45.100 0.051 0.000 0.627 232 G HN 0.453 nan 8.290 nan 0.000 0.522 233 M N 2.177 121.846 119.600 0.116 0.000 2.238 233 M HA 0.435 4.911 4.480 -0.007 0.000 0.347 233 M C 0.684 177.016 176.300 0.053 0.000 1.173 233 M CA 1.056 56.462 55.300 0.177 0.000 1.147 233 M CB 0.781 33.564 32.600 0.306 0.000 1.547 233 M HN 0.416 nan 8.290 nan 0.000 0.455 234 T N 1.344 115.942 114.554 0.072 0.000 2.841 234 T HA 0.809 5.155 4.350 -0.007 0.000 0.285 234 T C -0.790 173.914 174.700 0.006 0.000 0.991 234 T CA -0.791 61.256 62.100 -0.088 0.000 0.966 234 T CB 0.904 69.757 68.868 -0.024 0.000 0.962 234 T HN 0.610 nan 8.240 nan 0.000 0.438 235 F N -1.240 118.672 119.950 -0.063 0.000 2.741 235 F HA 0.783 5.306 4.527 -0.007 0.000 0.313 235 F C -0.378 175.335 175.800 -0.145 0.000 1.153 235 F CA -1.309 56.608 58.000 -0.138 0.000 0.931 235 F CB 0.879 39.779 39.000 -0.168 0.000 1.335 235 F HN 0.679 nan 8.300 nan 0.000 0.460 236 T N -0.260 114.320 114.554 0.043 0.000 2.928 236 T HA 0.779 5.125 4.350 -0.007 0.000 0.284 236 T C -0.700 174.141 174.700 0.235 0.000 1.008 236 T CA -0.564 61.544 62.100 0.014 0.000 1.057 236 T CB 1.523 70.279 68.868 -0.187 0.000 1.018 236 T HN 0.684 nan 8.240 nan 0.000 0.493 237 I N 2.394 123.102 120.570 0.231 0.000 2.406 237 I HA 0.376 4.542 4.170 -0.007 0.000 0.290 237 I C 0.021 176.244 176.117 0.177 0.000 0.999 237 I CA -0.624 60.852 61.300 0.293 0.000 1.124 237 I CB 1.679 39.825 38.000 0.243 0.000 1.289 237 I HN 0.975 nan 8.210 nan 0.000 0.441 238 E N 6.510 126.784 120.200 0.123 0.000 3.844 238 E HA 0.254 4.600 4.350 -0.007 0.000 0.260 238 E C -2.921 173.419 176.600 -0.432 0.000 1.163 238 E CA -1.407 54.958 56.400 -0.058 0.000 1.261 238 E CB 0.587 30.363 29.700 0.128 0.000 1.261 238 E HN 0.188 nan 8.360 nan 0.000 0.399 239 P HA 0.095 nan 4.420 nan 0.000 0.275 239 P C -0.388 176.801 177.300 -0.184 0.000 1.227 239 P CA -0.043 62.659 63.100 -0.663 0.000 0.781 239 P CB 0.935 32.407 31.700 -0.379 0.000 0.906 240 M N 3.752 123.307 119.600 -0.074 0.000 2.129 240 M HA 0.439 4.915 4.480 -0.007 0.000 0.348 240 M C -0.019 176.280 176.300 -0.002 0.000 1.116 240 M CA -0.286 54.981 55.300 -0.055 0.000 1.022 240 M CB 1.174 33.726 32.600 -0.080 0.000 1.599 240 M HN 0.172 nan 8.290 nan 0.000 0.449 241 I N 3.294 123.854 120.570 -0.016 0.000 2.418 241 I HA 0.361 4.527 4.170 -0.007 0.000 0.287 241 I C -0.748 175.336 176.117 -0.056 0.000 1.008 241 I CA -0.914 60.391 61.300 0.008 0.000 1.104 241 I CB 1.704 39.724 38.000 0.033 0.000 1.264 241 I HN 0.607 nan 8.210 nan 0.000 0.438 242 N N 5.347 124.043 118.700 -0.007 0.000 2.456 242 N HA 0.397 5.133 4.740 -0.007 0.000 0.288 242 N C 0.803 176.305 175.510 -0.013 0.000 1.059 242 N CA -0.524 52.524 53.050 -0.004 0.000 0.946 242 N CB 2.293 40.813 38.487 0.054 0.000 1.150 242 N HN 0.557 nan 8.380 nan 0.000 0.479 243 L N 0.348 121.555 121.223 -0.026 0.000 2.093 243 L HA 0.060 4.396 4.340 -0.007 0.000 0.208 243 L C 1.534 178.480 176.870 0.127 0.000 1.085 243 L CA 1.055 55.933 54.840 0.063 0.000 0.755 243 L CB -0.235 41.867 42.059 0.072 0.000 0.904 243 L HN 0.590 nan 8.230 nan 0.000 0.435 244 G N -1.393 107.470 108.800 0.106 0.000 2.890 244 G HA2 0.594 4.550 3.960 -0.007 0.000 0.189 244 G HA3 0.594 4.550 3.960 -0.007 0.000 0.189 244 G C -0.604 174.354 174.900 0.097 0.000 1.342 244 G CA 0.072 45.233 45.100 0.101 0.000 1.026 244 G HN 0.221 nan 8.290 nan 0.000 0.579 245 A N -1.242 121.630 122.820 0.088 0.000 2.313 245 A HA 0.509 4.825 4.320 -0.007 0.000 0.261 245 A C 1.303 178.946 177.584 0.098 0.000 1.090 245 A CA -0.452 51.634 52.037 0.082 0.000 0.807 245 A CB 0.306 19.346 19.000 0.067 0.000 1.055 245 A HN 0.515 nan 8.150 nan 0.000 0.492 246 L N -0.213 121.071 121.223 0.101 0.000 2.395 246 L HA -0.016 4.321 4.340 -0.007 0.000 0.218 246 L C -0.084 176.916 176.870 0.217 0.000 1.130 246 L CA 0.199 55.126 54.840 0.145 0.000 0.826 246 L CB -0.695 41.439 42.059 0.125 0.000 0.941 246 L HN 0.668 nan 8.230 nan 0.000 0.451 247 D N 0.390 120.871 120.400 0.135 0.000 2.472 247 D HA 0.152 4.789 4.640 -0.007 0.000 0.237 247 D C -0.507 175.900 176.300 0.177 0.000 1.141 247 D CA 0.667 54.721 54.000 0.090 0.000 0.875 247 D CB 0.264 41.077 40.800 0.021 0.000 1.192 247 D HN 0.126 nan 8.370 nan 0.000 0.450 248 Y N -2.048 118.280 120.300 0.047 0.000 2.625 248 Y HA 0.654 5.200 4.550 -0.007 0.000 0.338 248 Y C -0.798 175.134 175.900 0.054 0.000 1.123 248 Y CA -1.242 56.887 58.100 0.049 0.000 1.046 248 Y CB 1.340 39.839 38.460 0.063 0.000 1.299 248 Y HN 0.266 nan 8.280 nan 0.000 0.464 249 E N 1.845 122.184 120.200 0.232 0.000 2.392 249 E HA 0.650 4.996 4.350 -0.007 0.000 0.269 249 E C -1.443 175.287 176.600 0.217 0.000 0.924 249 E CA -1.108 55.391 56.400 0.165 0.000 0.784 249 E CB 3.301 33.099 29.700 0.162 0.000 1.292 249 E HN 0.597 nan 8.360 nan 0.000 0.447 250 I N 1.452 122.141 120.570 0.198 0.000 2.433 250 I HA 0.278 4.444 4.170 -0.007 0.000 0.292 250 I C -0.353 175.940 176.117 0.292 0.000 1.001 250 I CA -0.931 60.481 61.300 0.187 0.000 1.119 250 I CB 0.859 38.957 38.000 0.163 0.000 1.289 250 I HN 0.362 nan 8.210 nan 0.000 0.438 251 W N 4.016 125.364 121.300 0.081 0.000 1.979 251 W HA 0.029 4.684 4.660 -0.007 0.000 0.359 251 W C 1.446 177.989 176.519 0.041 0.000 1.354 251 W CA -0.133 57.248 57.345 0.060 0.000 1.359 251 W CB -0.072 29.432 29.460 0.073 0.000 1.248 251 W HN 0.521 nan 8.180 nan 0.000 0.641 252 D N 0.164 120.704 120.400 0.233 0.000 2.263 252 D HA -0.185 4.451 4.640 -0.007 0.000 0.208 252 D C 1.480 177.850 176.300 0.116 0.000 0.971 252 D CA 1.598 55.664 54.000 0.111 0.000 0.867 252 D CB -0.431 40.390 40.800 0.034 0.000 0.929 252 D HN 0.401 nan 8.370 nan 0.000 0.492 253 D N -0.769 119.756 120.400 0.208 0.000 2.350 253 D HA -0.023 4.613 4.640 -0.007 0.000 0.216 253 D C 1.663 178.021 176.300 0.097 0.000 0.968 253 D CA 1.114 55.239 54.000 0.209 0.000 0.894 253 D CB -0.468 40.532 40.800 0.333 0.000 0.909 253 D HN 0.198 nan 8.370 nan 0.000 0.520 254 G N -1.064 107.756 108.800 0.033 0.000 2.179 254 G HA2 -0.319 3.637 3.960 -0.007 0.000 0.260 254 G HA3 -0.319 3.637 3.960 -0.007 0.000 0.260 254 G C 0.650 175.337 174.900 -0.355 0.000 0.977 254 G CA 0.334 45.306 45.100 -0.213 0.000 0.641 254 G HN 0.437 nan 8.290 nan 0.000 0.533 255 W N -0.180 121.219 121.300 0.165 0.000 3.178 255 W HA 0.340 4.996 4.660 -0.007 0.000 0.241 255 W C 1.144 177.745 176.519 0.138 0.000 1.122 255 W CA 0.512 57.974 57.345 0.196 0.000 1.595 255 W CB 0.230 29.836 29.460 0.244 0.000 0.918 255 W HN 0.139 nan 8.180 nan 0.000 0.700 256 T N 2.694 117.419 114.554 0.285 0.000 2.799 256 T HA 0.281 4.628 4.350 -0.007 0.000 0.296 256 T C -0.129 174.411 174.700 -0.266 0.000 0.947 256 T CA 0.159 62.197 62.100 -0.104 0.000 1.141 256 T CB 0.977 69.534 68.868 -0.518 0.000 0.891 256 T HN -0.374 nan 8.240 nan 0.000 0.533 257 V N 5.422 125.162 119.914 -0.290 0.000 2.370 257 V HA 0.526 4.642 4.120 -0.007 0.000 0.283 257 V C 0.238 176.137 176.094 -0.325 0.000 1.023 257 V CA -0.757 61.393 62.300 -0.250 0.000 0.857 257 V CB 1.170 32.772 31.823 -0.368 0.000 0.985 257 V HN 0.795 nan 8.190 nan 0.000 0.443 258 V N 1.750 121.545 119.914 -0.197 0.000 2.769 258 V HA 0.777 4.893 4.120 -0.007 0.000 0.312 258 V C 0.268 176.377 176.094 0.025 0.000 1.061 258 V CA -0.630 61.583 62.300 -0.146 0.000 0.931 258 V CB 1.782 33.534 31.823 -0.118 0.000 1.010 258 V HN 0.886 nan 8.190 nan 0.000 0.433 259 T N 0.292 114.864 114.554 0.030 0.000 2.916 259 T HA 0.256 4.602 4.350 -0.007 0.000 0.303 259 T C 0.736 175.508 174.700 0.119 0.000 1.025 259 T CA -0.061 62.098 62.100 0.099 0.000 1.142 259 T CB 0.754 69.674 68.868 0.088 0.000 0.947 259 T HN 0.847 nan 8.240 nan 0.000 0.544 260 K N 1.138 121.612 120.400 0.123 0.000 2.155 260 K HA -0.078 4.238 4.320 -0.007 0.000 0.203 260 K C 1.460 178.119 176.600 0.099 0.000 1.052 260 K CA 1.466 57.816 56.287 0.104 0.000 0.948 260 K CB -0.059 32.485 32.500 0.074 0.000 0.728 260 K HN 0.845 nan 8.250 nan 0.000 0.448 261 D N -0.213 120.246 120.400 0.098 0.000 2.340 261 D HA -0.069 4.567 4.640 -0.007 0.000 0.220 261 D C 0.123 176.494 176.300 0.117 0.000 1.039 261 D CA 0.069 54.126 54.000 0.095 0.000 0.866 261 D CB 0.188 41.038 40.800 0.084 0.000 0.913 261 D HN -0.065 nan 8.370 nan 0.000 0.523 262 R N -0.709 119.874 120.500 0.138 0.000 4.000 262 R HA -0.191 4.146 4.340 -0.007 0.000 0.362 262 R C -0.347 176.107 176.300 0.258 0.000 1.183 262 R CA 0.685 56.895 56.100 0.183 0.000 1.011 262 R CB -2.788 27.619 30.300 0.178 0.000 1.501 262 R HN 0.422 nan 8.270 nan 0.000 0.553 263 K N 0.398 120.928 120.400 0.216 0.000 2.202 263 K HA 0.150 4.467 4.320 -0.007 0.000 0.264 263 K C 0.441 177.249 176.600 0.347 0.000 1.010 263 K CA -0.296 56.142 56.287 0.251 0.000 0.940 263 K CB 0.383 32.972 32.500 0.149 0.000 0.983 263 K HN -0.104 nan 8.250 nan 0.000 0.475 264 W N 0.519 121.818 121.300 -0.002 0.000 2.183 264 W HA 0.277 4.935 4.660 -0.004 0.000 0.348 264 W C 0.702 177.156 176.519 -0.108 0.000 1.257 264 W CA -0.340 56.940 57.345 -0.109 0.000 1.324 264 W CB 0.659 29.943 29.460 -0.294 0.000 1.144 264 W HN 0.388 nan 8.180 nan 0.000 0.622 265 T N -0.151 114.437 114.554 0.057 0.000 2.894 265 T HA 0.768 5.114 4.350 -0.007 0.000 0.309 265 T C -1.490 173.149 174.700 -0.101 0.000 1.208 265 T CA -0.451 61.621 62.100 -0.048 0.000 1.016 265 T CB 1.069 69.889 68.868 -0.080 0.000 1.192 265 T HN 0.641 nan 8.240 nan 0.000 0.491 266 A N 2.716 125.473 122.820 -0.105 0.000 2.515 266 A HA 0.892 5.208 4.320 -0.007 0.000 0.296 266 A C -1.117 176.396 177.584 -0.118 0.000 1.094 266 A CA -0.661 51.303 52.037 -0.122 0.000 0.718 266 A CB 2.157 21.130 19.000 -0.044 0.000 1.307 266 A HN 0.837 nan 8.150 nan 0.000 0.408 267 Q N 0.242 119.912 119.800 -0.216 0.000 2.377 267 Q HA 0.695 5.031 4.340 -0.007 0.000 0.279 267 Q C -2.198 173.576 176.000 -0.376 0.000 1.049 267 Q CA -0.419 55.270 55.803 -0.190 0.000 0.825 267 Q CB 1.741 30.352 28.738 -0.212 0.000 1.401 267 Q HN 0.638 nan 8.270 nan 0.000 0.404 268 F N 0.667 120.520 119.950 -0.162 0.000 2.603 268 F HA 0.570 5.093 4.527 -0.007 0.000 0.317 268 F C -0.500 175.197 175.800 -0.171 0.000 1.066 268 F CA -0.572 57.315 58.000 -0.189 0.000 0.941 268 F CB 2.397 41.278 39.000 -0.197 0.000 1.291 268 F HN 0.557 nan 8.300 nan 0.000 0.472 269 E N 1.051 121.228 120.200 -0.038 0.000 2.335 269 E HA 0.343 4.689 4.350 -0.007 0.000 0.280 269 E C -1.982 174.534 176.600 -0.139 0.000 0.918 269 E CA -0.629 55.749 56.400 -0.037 0.000 0.765 269 E CB 1.441 31.142 29.700 0.002 0.000 1.218 269 E HN 0.625 nan 8.360 nan 0.000 0.425 270 H N 1.250 120.351 119.070 0.051 0.000 2.797 270 H HA 0.390 4.942 4.556 -0.007 0.000 0.372 270 H C -0.801 174.523 175.328 -0.008 0.000 1.168 270 H CA -0.592 55.467 56.048 0.019 0.000 1.163 270 H CB 2.354 32.117 29.762 0.001 0.000 1.778 270 H HN 0.411 nan 8.280 nan 0.000 0.551 271 T N 3.694 118.328 114.554 0.133 0.000 2.806 271 T HA 0.330 4.677 4.350 -0.007 0.000 0.290 271 T C 0.061 174.704 174.700 -0.095 0.000 0.966 271 T CA -0.682 61.416 62.100 -0.004 0.000 1.060 271 T CB 0.252 69.124 68.868 0.006 0.000 0.927 271 T HN 0.088 nan 8.240 nan 0.000 0.485 272 L N 3.404 124.484 121.223 -0.239 0.000 2.342 272 L HA 0.644 4.980 4.340 -0.007 0.000 0.271 272 L C -0.367 176.252 176.870 -0.418 0.000 1.008 272 L CA -1.029 53.602 54.840 -0.350 0.000 0.818 272 L CB 1.481 43.245 42.059 -0.492 0.000 1.296 272 L HN 0.509 nan 8.230 nan 0.000 0.427 273 L N 2.082 123.130 121.223 -0.292 0.000 2.322 273 L HA 0.567 4.903 4.340 -0.007 0.000 0.281 273 L C -0.498 176.256 176.870 -0.194 0.000 1.014 273 L CA -0.376 54.329 54.840 -0.225 0.000 0.815 273 L CB 1.878 43.863 42.059 -0.124 0.000 1.247 273 L HN 0.281 nan 8.230 nan 0.000 0.421 274 V N 4.310 124.132 119.914 -0.152 0.000 2.508 274 V HA 0.365 4.482 4.120 -0.007 0.000 0.281 274 V C 0.871 176.952 176.094 -0.021 0.000 1.041 274 V CA 0.192 62.465 62.300 -0.045 0.000 1.016 274 V CB 0.566 32.418 31.823 0.048 0.000 0.984 274 V HN 0.978 nan 8.190 nan 0.000 0.478 275 T N 0.365 114.908 114.554 -0.019 0.000 2.893 275 T HA 0.288 4.634 4.350 -0.007 0.000 0.279 275 T C 0.719 175.422 174.700 0.004 0.000 0.991 275 T CA -0.653 61.440 62.100 -0.011 0.000 0.950 275 T CB 1.185 70.040 68.868 -0.021 0.000 1.223 275 T HN 0.487 nan 8.240 nan 0.000 0.585 276 D N 0.520 120.923 120.400 0.004 0.000 2.264 276 D HA -0.008 4.628 4.640 -0.007 0.000 0.208 276 D C 2.040 178.345 176.300 0.008 0.000 0.966 276 D CA 1.821 55.827 54.000 0.009 0.000 0.864 276 D CB -0.212 40.592 40.800 0.007 0.000 0.933 276 D HN 0.833 nan 8.370 nan 0.000 0.499 277 T N -3.931 110.624 114.554 0.003 0.000 2.969 277 T HA 0.466 4.812 4.350 -0.007 0.000 0.250 277 T C 1.099 175.800 174.700 0.002 0.000 1.021 277 T CA 0.441 62.542 62.100 0.002 0.000 1.003 277 T CB 1.461 70.327 68.868 -0.003 0.000 1.040 277 T HN 0.180 nan 8.240 nan 0.000 0.492 278 G N 0.539 109.338 108.800 -0.001 0.000 2.623 278 G HA2 0.450 4.406 3.960 -0.007 0.000 0.085 278 G HA3 0.450 4.406 3.960 -0.007 0.000 0.085 278 G C -1.747 173.144 174.900 -0.015 0.000 1.116 278 G CA 0.221 45.319 45.100 -0.004 0.000 1.200 278 G HN 0.596 nan 8.290 nan 0.000 0.556 279 V N 0.447 120.342 119.914 -0.033 0.000 3.007 279 V HA 0.801 4.917 4.120 -0.007 0.000 0.311 279 V C -1.562 174.487 176.094 -0.075 0.000 1.120 279 V CA -0.556 61.707 62.300 -0.062 0.000 0.980 279 V CB 1.961 33.747 31.823 -0.062 0.000 1.033 279 V HN 0.861 nan 8.190 nan 0.000 0.429 280 E N 4.664 124.803 120.200 -0.102 0.000 2.218 280 E HA 0.476 4.822 4.350 -0.007 0.000 0.263 280 E C -1.176 175.339 176.600 -0.142 0.000 0.879 280 E CA -0.717 55.621 56.400 -0.104 0.000 0.762 280 E CB 1.654 31.304 29.700 -0.082 0.000 1.166 280 E HN 0.713 nan 8.360 nan 0.000 0.415 281 I N 6.358 126.827 120.570 -0.169 0.000 2.436 281 I HA 0.003 4.169 4.170 -0.007 0.000 0.289 281 I C 1.214 177.225 176.117 -0.176 0.000 1.083 281 I CA 0.011 61.168 61.300 -0.239 0.000 1.372 281 I CB 0.710 38.472 38.000 -0.397 0.000 1.408 281 I HN 0.662 nan 8.210 nan 0.000 0.516 282 L N 4.778 125.921 121.223 -0.133 0.000 2.341 282 L HA -0.015 4.321 4.340 -0.007 0.000 0.214 282 L C 1.420 178.268 176.870 -0.038 0.000 1.115 282 L CA 0.677 55.473 54.840 -0.074 0.000 0.820 282 L CB -0.465 41.560 42.059 -0.056 0.000 0.944 282 L HN 0.696 nan 8.230 nan 0.000 0.452 283 T N -2.768 111.775 114.554 -0.019 0.000 3.285 283 T HA 0.321 4.667 4.350 -0.007 0.000 0.232 283 T C -0.017 174.737 174.700 0.090 0.000 0.973 283 T CA -0.520 61.632 62.100 0.086 0.000 1.023 283 T CB -0.736 68.270 68.868 0.229 0.000 1.158 283 T HN 0.027 nan 8.240 nan 0.000 0.590 284 C N 1.341 120.642 119.300 0.001 0.000 2.454 284 C HA 0.662 5.118 4.460 -0.007 0.000 0.336 284 C C 0.918 175.923 174.990 0.025 0.000 1.189 284 C CA -1.246 57.777 59.018 0.008 0.000 1.877 284 C CB 0.992 28.701 27.740 -0.053 0.000 2.348 284 C HN 0.680 nan 8.230 nan 0.000 0.508 285 L N 0.000 121.244 121.223 0.035 0.000 2.949 285 L HA 0.000 4.336 4.340 -0.007 0.000 0.249 285 L CA 0.000 54.858 54.840 0.031 0.000 0.813 285 L CB 0.000 42.078 42.059 0.032 0.000 0.961 285 L HN 0.000 nan 8.230 nan 0.000 0.502