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 1fh0_1_A DATA FIRST_RESID 1 DATA SEQUENCE LPKSVDWRKK GYVTPVKNQK QcGSCWAFSA TGALEGQMFR KTGKLVSLSE DATA SEQUENCE QNLVDcSRPQ GNQGcNGGFM ARAFQYVKEN GGLDSEESYP YVAVDEIcKY DATA SEQUENCE RPENSVAQDT GFTVVAPKEK ALMKAVATVG PISVAMDAGH SSFQFYKSGI DATA SEQUENCE YFEPDcSSKN LDHGVLVVGY GFEGANSDNS KYWLVKNSWG PEWGSNGYVK DATA SEQUENCE IAKDKNNHcG IATAASYPNV 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 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.928 176.870 0.097 0.000 1.165 1 L CA 0.000 54.896 54.840 0.094 0.000 0.813 1 L CB 0.000 42.135 42.059 0.126 0.000 0.961 2 P HA 0.281 nan 4.420 nan 0.000 0.272 2 P C -0.088 177.305 177.300 0.155 0.000 1.230 2 P CA -0.496 62.639 63.100 0.058 0.000 0.788 2 P CB 0.750 32.418 31.700 -0.054 0.000 0.949 3 K N -0.388 120.083 120.400 0.119 0.000 2.365 3 K HA 0.130 4.450 4.320 -0.000 0.000 0.197 3 K C -0.019 176.721 176.600 0.233 0.000 1.042 3 K CA 0.637 57.051 56.287 0.212 0.000 0.987 3 K CB 0.191 32.823 32.500 0.221 0.000 0.779 3 K HN 0.328 nan 8.250 nan 0.000 0.484 4 S N 0.137 115.811 115.700 -0.043 0.000 2.536 4 S HA 0.445 4.915 4.470 -0.000 0.000 0.271 4 S C -1.136 173.100 174.600 -0.606 0.000 1.134 4 S CA -0.865 57.130 58.200 -0.343 0.000 0.897 4 S CB 2.696 65.715 63.200 -0.302 0.000 1.094 4 S HN -0.161 nan 8.310 nan 0.000 0.473 5 V N 2.022 121.393 119.914 -0.905 0.000 2.841 5 V HA 0.658 4.778 4.120 -0.000 0.000 0.310 5 V C -1.459 174.243 176.094 -0.653 0.000 1.090 5 V CA -0.604 61.171 62.300 -0.876 0.000 0.930 5 V CB 2.223 33.384 31.823 -1.103 0.000 1.014 5 V HN 0.928 nan 8.190 nan 0.000 0.425 6 D N 2.234 122.258 120.400 -0.626 0.000 2.337 6 D HA 0.236 4.876 4.640 -0.000 0.000 0.238 6 D C 0.126 176.207 176.300 -0.365 0.000 1.331 6 D CA -0.422 53.352 54.000 -0.376 0.000 0.967 6 D CB 0.793 41.444 40.800 -0.249 0.000 1.382 6 D HN 0.509 nan 8.370 nan 0.000 0.549 7 W N 2.184 123.387 121.300 -0.163 0.000 2.468 7 W HA -0.021 4.639 4.660 -0.000 0.000 0.262 7 W C 2.140 178.596 176.519 -0.106 0.000 1.241 7 W CA 0.018 57.225 57.345 -0.230 0.000 1.232 7 W CB 0.191 29.479 29.460 -0.287 0.000 1.124 7 W HN 0.247 nan 8.180 nan 0.000 0.597 8 R N 0.682 121.248 120.500 0.110 0.000 2.120 8 R HA -0.125 4.215 4.340 -0.000 0.000 0.234 8 R C 1.775 178.095 176.300 0.034 0.000 1.123 8 R CA 1.284 57.425 56.100 0.069 0.000 0.975 8 R CB -0.399 29.892 30.300 -0.014 0.000 0.866 8 R HN 0.220 nan 8.270 nan 0.000 0.446 9 K N 0.231 120.625 120.400 -0.011 0.000 2.362 9 K HA -0.087 4.233 4.320 -0.000 0.000 0.200 9 K C 1.297 177.927 176.600 0.050 0.000 1.046 9 K CA 0.865 57.142 56.287 -0.016 0.000 0.952 9 K CB 0.135 32.588 32.500 -0.079 0.000 0.753 9 K HN -0.121 nan 8.250 nan 0.000 0.466 10 K N -0.548 119.933 120.400 0.135 0.000 2.373 10 K HA 0.124 4.444 4.320 -0.000 0.000 0.202 10 K C 0.436 177.236 176.600 0.334 0.000 1.025 10 K CA 0.305 56.768 56.287 0.294 0.000 1.115 10 K CB 1.099 33.864 32.500 0.442 0.000 0.858 10 K HN 0.240 nan 8.250 nan 0.000 0.525 11 G N 0.286 109.148 108.800 0.103 0.000 2.136 11 G HA2 -0.299 3.660 3.960 -0.000 0.000 0.242 11 G HA3 -0.299 3.660 3.960 -0.000 0.000 0.242 11 G C 0.397 174.838 174.900 -0.765 0.000 0.989 11 G CA 0.237 45.184 45.100 -0.254 0.000 0.682 11 G HN 0.293 nan 8.290 nan 0.000 0.522 12 Y N -0.413 119.592 120.300 -0.492 0.000 2.523 12 Y HA 0.389 4.939 4.550 -0.000 0.000 0.279 12 Y C 1.518 177.298 175.900 -0.199 0.000 1.139 12 Y CA 0.359 58.218 58.100 -0.403 0.000 1.296 12 Y CB 0.623 39.038 38.460 -0.076 0.000 1.045 12 Y HN 0.218 nan 8.280 nan 0.000 0.538 13 V N 0.706 120.642 119.914 0.038 0.000 2.495 13 V HA 0.326 4.446 4.120 -0.000 0.000 0.298 13 V C 0.272 176.392 176.094 0.043 0.000 1.031 13 V CA -1.178 61.170 62.300 0.080 0.000 0.871 13 V CB 1.418 33.347 31.823 0.176 0.000 0.988 13 V HN 0.186 nan 8.190 nan 0.000 0.432 14 T N 3.211 117.795 114.554 0.050 0.000 2.816 14 T HA 0.510 4.860 4.350 -0.000 0.000 0.282 14 T C -2.434 172.314 174.700 0.080 0.000 0.993 14 T CA -1.620 60.507 62.100 0.046 0.000 0.994 14 T CB 0.955 69.846 68.868 0.039 0.000 1.025 14 T HN 0.455 nan 8.240 nan 0.000 0.529 15 P HA 0.207 nan 4.420 nan 0.000 0.270 15 P C -0.468 176.877 177.300 0.075 0.000 1.223 15 P CA -0.587 62.566 63.100 0.089 0.000 0.785 15 P CB 0.235 31.977 31.700 0.069 0.000 0.923 16 V N 2.396 122.355 119.914 0.074 0.000 2.655 16 V HA -0.002 4.118 4.120 -0.000 0.000 0.300 16 V C 0.821 176.913 176.094 -0.003 0.000 1.044 16 V CA 0.692 62.992 62.300 -0.001 0.000 1.095 16 V CB -0.294 31.525 31.823 -0.007 0.000 0.952 16 V HN 0.481 nan 8.190 nan 0.000 0.485 17 K N 3.352 123.721 120.400 -0.051 0.000 2.245 17 K HA 0.491 4.810 4.320 -0.000 0.000 0.234 17 K C -0.420 176.041 176.600 -0.232 0.000 1.021 17 K CA -0.999 55.246 56.287 -0.071 0.000 0.898 17 K CB 0.964 33.502 32.500 0.064 0.000 1.163 17 K HN 0.532 nan 8.250 nan 0.000 0.459 18 N N 1.663 120.209 118.700 -0.256 0.000 2.461 18 N HA 0.016 4.756 4.740 -0.000 0.000 0.284 18 N C 0.032 175.327 175.510 -0.358 0.000 1.049 18 N CA -0.221 52.675 53.050 -0.257 0.000 0.889 18 N CB 1.603 40.055 38.487 -0.058 0.000 1.365 18 N HN 0.661 nan 8.380 nan 0.000 0.499 19 Q N 2.258 121.727 119.800 -0.551 0.000 2.436 19 Q HA 0.006 4.345 4.340 -0.000 0.000 0.209 19 Q C -0.053 176.024 176.000 0.130 0.000 0.965 19 Q CA 0.465 56.087 55.803 -0.301 0.000 0.910 19 Q CB 0.120 28.672 28.738 -0.311 0.000 0.980 19 Q HN 0.389 nan 8.270 nan 0.000 0.491 20 K N -0.178 120.224 120.400 0.003 0.000 1.850 20 K HA -0.179 4.141 4.320 -0.000 0.000 0.415 20 K C -0.064 176.506 176.600 -0.049 0.000 1.767 20 K CA 1.258 57.541 56.287 -0.007 0.000 0.759 20 K CB -1.350 31.187 32.500 0.060 0.000 1.141 20 K HN 0.330 nan 8.250 nan 0.000 0.757 21 Q N 0.500 120.272 119.800 -0.046 0.000 3.184 21 Q HA 0.260 4.600 4.340 -0.000 0.000 0.288 21 Q C 0.032 176.017 176.000 -0.024 0.000 1.412 21 Q CA 0.152 55.917 55.803 -0.062 0.000 0.991 21 Q CB -0.542 28.156 28.738 -0.066 0.000 1.688 21 Q HN 0.440 nan 8.270 nan 0.000 0.554 22 c N -1.175 117.433 118.600 0.014 0.000 2.931 22 c HA 0.614 5.184 4.570 -0.000 0.000 0.370 22 c C 0.915 175.058 174.090 0.089 0.000 1.071 22 c CA -0.604 55.764 56.329 0.065 0.000 1.266 22 c CB 1.275 43.858 42.510 0.122 0.000 1.691 22 c HN 0.700 nan 8.230 nan 0.000 0.511 23 G N 3.745 112.601 108.800 0.094 0.000 3.455 23 G HA2 0.288 4.248 3.960 -0.000 0.000 0.250 23 G HA3 0.288 4.248 3.960 -0.000 0.000 0.250 23 G C 0.822 175.850 174.900 0.214 0.000 1.071 23 G CA 0.498 45.674 45.100 0.127 0.000 1.812 23 G HN 1.350 nan 8.290 nan 0.000 0.643 24 S N -1.088 114.696 115.700 0.140 0.000 2.622 24 S HA -0.039 4.431 4.470 -0.000 0.000 0.236 24 S C 2.194 176.670 174.600 -0.206 0.000 0.956 24 S CA 0.151 58.280 58.200 -0.119 0.000 0.971 24 S CB -0.927 62.271 63.200 -0.004 0.000 0.782 24 S HN 0.721 nan 8.310 nan 0.000 0.468 25 C N 1.236 120.573 119.300 0.062 0.000 2.391 25 C HA -0.121 4.339 4.460 -0.000 0.000 0.276 25 C C 2.709 177.683 174.990 -0.027 0.000 1.217 25 C CA 0.730 59.813 59.018 0.107 0.000 1.766 25 C CB -2.096 25.825 27.740 0.303 0.000 2.046 25 C HN 0.892 nan 8.230 nan 0.000 0.475 26 W N 2.504 123.797 121.300 -0.011 0.000 2.342 26 W HA -0.003 4.657 4.660 -0.000 0.000 0.297 26 W C 2.221 178.660 176.519 -0.133 0.000 1.213 26 W CA 1.397 58.676 57.345 -0.109 0.000 1.251 26 W CB -1.521 27.839 29.460 -0.166 0.000 1.136 26 W HN 0.498 nan 8.180 nan 0.000 0.526 27 A N 0.773 122.885 122.820 -1.179 0.000 1.930 27 A HA -0.054 4.266 4.320 -0.000 0.000 0.217 27 A C 1.854 179.039 177.584 -0.666 0.000 1.175 27 A CA 1.333 52.679 52.037 -1.152 0.000 0.627 27 A CB -1.333 16.707 19.000 -1.601 0.000 0.815 27 A HN 0.217 nan 8.150 nan 0.000 0.443 28 F N -0.124 119.542 119.950 -0.473 0.000 2.259 28 F HA -0.080 4.447 4.527 -0.000 0.000 0.298 28 F C 2.911 178.586 175.800 -0.209 0.000 1.088 28 F CA 1.360 59.169 58.000 -0.319 0.000 1.358 28 F CB -0.303 38.514 39.000 -0.304 0.000 1.040 28 F HN 0.269 nan 8.300 nan 0.000 0.505 29 S N 0.030 115.710 115.700 -0.034 0.000 2.368 29 S HA -0.158 4.312 4.470 -0.000 0.000 0.224 29 S C 2.323 176.934 174.600 0.018 0.000 1.029 29 S CA 1.156 59.340 58.200 -0.026 0.000 0.988 29 S CB -0.511 62.656 63.200 -0.056 0.000 0.838 29 S HN 0.277 nan 8.310 nan 0.000 0.462 30 A N 1.039 123.825 122.820 -0.057 0.000 1.877 30 A HA -0.076 4.244 4.320 -0.000 0.000 0.216 30 A C 2.504 180.172 177.584 0.141 0.000 1.186 30 A CA 2.440 54.468 52.037 -0.015 0.000 0.620 30 A CB -1.744 17.097 19.000 -0.265 0.000 0.822 30 A HN 0.783 nan 8.150 nan 0.000 0.443 31 T N -2.512 112.024 114.554 -0.030 0.000 2.788 31 T HA 0.014 4.364 4.350 -0.000 0.000 0.268 31 T C 1.892 176.615 174.700 0.037 0.000 1.044 31 T CA 1.585 63.673 62.100 -0.020 0.000 1.139 31 T CB -0.934 67.834 68.868 -0.167 0.000 0.867 31 T HN 0.435 nan 8.240 nan 0.000 0.454 32 G N 1.391 110.216 108.800 0.042 0.000 2.418 32 G HA2 0.040 4.000 3.960 -0.000 0.000 0.217 32 G HA3 0.040 4.000 3.960 -0.000 0.000 0.217 32 G C 1.917 176.876 174.900 0.097 0.000 1.158 32 G CA 0.851 45.991 45.100 0.066 0.000 0.771 32 G HN 0.742 nan 8.290 nan 0.000 0.545 33 A N 0.171 123.079 122.820 0.148 0.000 1.898 33 A HA 0.128 4.447 4.320 -0.000 0.000 0.216 33 A C 2.326 179.966 177.584 0.094 0.000 1.181 33 A CA 1.549 53.675 52.037 0.148 0.000 0.620 33 A CB -0.395 18.763 19.000 0.262 0.000 0.819 33 A HN 0.385 nan 8.150 nan 0.000 0.442 34 L N 0.161 121.466 121.223 0.136 0.000 2.141 34 L HA -0.079 4.260 4.340 -0.000 0.000 0.209 34 L C 2.102 179.006 176.870 0.056 0.000 1.094 34 L CA 2.069 56.959 54.840 0.083 0.000 0.763 34 L CB -0.664 41.480 42.059 0.143 0.000 0.908 34 L HN 0.512 nan 8.230 nan 0.000 0.437 35 E N -0.891 119.345 120.200 0.061 0.000 2.077 35 E HA -0.162 4.188 4.350 -0.000 0.000 0.193 35 E C 2.076 178.704 176.600 0.046 0.000 0.989 35 E CA 1.002 57.431 56.400 0.048 0.000 0.800 35 E CB -0.463 29.261 29.700 0.039 0.000 0.746 35 E HN 0.643 nan 8.360 nan 0.000 0.452 36 G N 0.830 109.661 108.800 0.051 0.000 2.402 36 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.216 36 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.216 36 G C 1.540 176.442 174.900 0.004 0.000 1.162 36 G CA 0.353 45.493 45.100 0.066 0.000 0.777 36 G HN 0.071 nan 8.290 nan 0.000 0.539 37 Q N -0.251 119.542 119.800 -0.013 0.000 2.123 37 Q HA 0.082 4.422 4.340 -0.000 0.000 0.199 37 Q C 2.680 178.649 176.000 -0.052 0.000 0.966 37 Q CA 0.643 56.416 55.803 -0.048 0.000 0.845 37 Q CB -0.361 28.351 28.738 -0.043 0.000 0.907 37 Q HN 0.352 nan 8.270 nan 0.000 0.439 38 M N -0.571 119.019 119.600 -0.016 0.000 2.229 38 M HA -0.090 4.390 4.480 -0.000 0.000 0.264 38 M C 1.968 178.244 176.300 -0.041 0.000 1.063 38 M CA 0.866 56.156 55.300 -0.017 0.000 1.114 38 M CB -0.992 31.619 32.600 0.019 0.000 1.387 38 M HN 0.116 nan 8.290 nan 0.000 0.420 39 F N 1.395 121.222 119.950 -0.204 0.000 2.171 39 F HA -0.160 4.367 4.527 -0.000 0.000 0.300 39 F C 2.356 177.939 175.800 -0.362 0.000 1.090 39 F CA 1.564 59.386 58.000 -0.296 0.000 1.293 39 F CB -0.227 38.512 39.000 -0.434 0.000 1.013 39 F HN 0.060 nan 8.300 nan 0.000 0.486 40 R N 0.073 120.341 120.500 -0.387 0.000 2.096 40 R HA -0.176 4.164 4.340 -0.000 0.000 0.235 40 R C 2.250 178.381 176.300 -0.281 0.000 1.127 40 R CA 1.721 57.604 56.100 -0.362 0.000 0.968 40 R CB -0.356 29.840 30.300 -0.175 0.000 0.861 40 R HN 0.266 nan 8.270 nan 0.000 0.440 41 K N -0.152 120.122 120.400 -0.211 0.000 2.262 41 K HA -0.034 4.286 4.320 -0.000 0.000 0.200 41 K C 1.633 178.135 176.600 -0.164 0.000 1.049 41 K CA 1.438 57.635 56.287 -0.151 0.000 0.979 41 K CB 0.434 32.879 32.500 -0.092 0.000 0.773 41 K HN 0.229 nan 8.250 nan 0.000 0.474 42 T N -4.907 109.525 114.554 -0.205 0.000 2.969 42 T HA 0.212 4.562 4.350 -0.000 0.000 0.250 42 T C 1.248 175.796 174.700 -0.254 0.000 1.021 42 T CA 0.558 62.555 62.100 -0.173 0.000 1.003 42 T CB 0.796 69.605 68.868 -0.098 0.000 1.040 42 T HN 0.220 nan 8.240 nan 0.000 0.492 43 G N 1.545 110.047 108.800 -0.497 0.000 2.159 43 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.256 43 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.256 43 G C -0.135 174.571 174.900 -0.322 0.000 0.977 43 G CA 0.187 44.868 45.100 -0.698 0.000 0.652 43 G HN 0.680 nan 8.290 nan 0.000 0.531 44 K N -0.277 120.073 120.400 -0.084 0.000 2.323 44 K HA 0.577 4.897 4.320 -0.000 0.000 0.259 44 K C -0.876 175.906 176.600 0.303 0.000 0.947 44 K CA -1.015 55.361 56.287 0.148 0.000 0.819 44 K CB 2.160 34.694 32.500 0.056 0.000 1.109 44 K HN 0.082 nan 8.250 nan 0.000 0.429 45 L N 4.549 125.956 121.223 0.307 0.000 2.261 45 L HA 0.284 4.624 4.340 -0.000 0.000 0.289 45 L C -1.184 175.734 176.870 0.080 0.000 1.059 45 L CA -0.318 54.609 54.840 0.146 0.000 0.816 45 L CB 1.112 43.141 42.059 -0.050 0.000 1.191 45 L HN 0.281 nan 8.230 nan 0.000 0.431 46 V N 4.117 124.073 119.914 0.069 0.000 2.444 46 V HA 0.369 4.488 4.120 -0.000 0.000 0.294 46 V C 0.274 176.392 176.094 0.040 0.000 1.022 46 V CA -0.677 61.654 62.300 0.052 0.000 0.850 46 V CB 1.621 33.476 31.823 0.053 0.000 0.992 46 V HN 0.790 nan 8.190 nan 0.000 0.426 47 S N 5.591 121.311 115.700 0.034 0.000 2.525 47 S HA 0.412 4.882 4.470 -0.000 0.000 0.285 47 S C -0.224 174.386 174.600 0.016 0.000 1.283 47 S CA -0.221 57.993 58.200 0.023 0.000 1.072 47 S CB -0.209 63.008 63.200 0.028 0.000 0.867 47 S HN 0.491 nan 8.310 nan 0.000 0.492 48 L N 3.616 124.834 121.223 -0.008 0.000 2.387 48 L HA 0.454 4.794 4.340 -0.000 0.000 0.266 48 L C 0.703 177.523 176.870 -0.084 0.000 1.059 48 L CA -0.738 54.090 54.840 -0.021 0.000 0.801 48 L CB 1.309 43.360 42.059 -0.014 0.000 1.223 48 L HN 0.548 nan 8.230 nan 0.000 0.456 49 S N -0.043 115.607 115.700 -0.083 0.000 2.400 49 S HA 0.121 4.591 4.470 -0.000 0.000 0.295 49 S C 0.635 175.041 174.600 -0.322 0.000 1.113 49 S CA -0.557 57.542 58.200 -0.168 0.000 1.064 49 S CB 0.420 63.540 63.200 -0.134 0.000 0.990 49 S HN 0.589 nan 8.310 nan 0.000 0.502 50 E N 3.115 123.035 120.200 -0.467 0.000 2.152 50 E HA -0.091 4.259 4.350 -0.000 0.000 0.192 50 E C 1.866 178.192 176.600 -0.456 0.000 0.983 50 E CA 0.747 56.740 56.400 -0.677 0.000 0.818 50 E CB -0.084 28.806 29.700 -1.349 0.000 0.758 50 E HN 0.675 nan 8.360 nan 0.000 0.467 51 Q N 0.728 120.358 119.800 -0.283 0.000 2.124 51 Q HA -0.146 4.194 4.340 -0.000 0.000 0.202 51 Q C 1.740 177.389 176.000 -0.584 0.000 0.977 51 Q CA 1.832 57.487 55.803 -0.247 0.000 0.850 51 Q CB -0.330 28.349 28.738 -0.099 0.000 0.901 51 Q HN 0.404 nan 8.270 nan 0.000 0.429 52 N N -1.246 116.882 118.700 -0.953 0.000 2.104 52 N HA -0.160 4.580 4.740 -0.000 0.000 0.190 52 N C 1.547 176.814 175.510 -0.404 0.000 1.024 52 N CA 1.103 53.637 53.050 -0.861 0.000 0.853 52 N CB -0.051 38.147 38.487 -0.481 0.000 1.008 52 N HN 0.269 nan 8.380 nan 0.000 0.424 53 L N 0.035 121.047 121.223 -0.352 0.000 2.072 53 L HA -0.101 4.239 4.340 -0.000 0.000 0.205 53 L C 2.323 179.122 176.870 -0.118 0.000 1.079 53 L CA 0.576 55.249 54.840 -0.279 0.000 0.752 53 L CB -0.381 41.524 42.059 -0.257 0.000 0.906 53 L HN 0.102 nan 8.230 nan 0.000 0.436 54 V N 0.052 119.877 119.914 -0.148 0.000 2.295 54 V HA -0.290 3.829 4.120 -0.000 0.000 0.246 54 V C 2.041 178.150 176.094 0.025 0.000 1.049 54 V CA 2.019 64.342 62.300 0.038 0.000 1.024 54 V CB -0.474 31.344 31.823 -0.007 0.000 0.648 54 V HN 0.448 nan 8.190 nan 0.000 0.447 55 D N -0.865 119.513 120.400 -0.038 0.000 2.183 55 D HA -0.080 4.560 4.640 -0.000 0.000 0.203 55 D C 1.862 178.149 176.300 -0.021 0.000 0.969 55 D CA 1.437 55.447 54.000 0.017 0.000 0.842 55 D CB -0.180 40.695 40.800 0.126 0.000 0.957 55 D HN 0.504 nan 8.370 nan 0.000 0.484 56 c N 0.253 118.763 118.600 -0.150 0.000 3.065 56 c HA 0.140 4.710 4.570 -0.000 0.000 0.285 56 c C 1.966 175.797 174.090 -0.433 0.000 1.257 56 c CA -0.093 56.094 56.329 -0.237 0.000 1.691 56 c CB -0.591 41.783 42.510 -0.227 0.000 2.089 56 c HN 0.255 nan 8.230 nan 0.000 0.630 57 S N 0.414 115.824 115.700 -0.483 0.000 2.622 57 S HA 0.160 4.630 4.470 -0.000 0.000 0.236 57 S C 1.239 175.755 174.600 -0.140 0.000 0.956 57 S CA -0.207 57.782 58.200 -0.351 0.000 0.971 57 S CB -0.591 62.413 63.200 -0.327 0.000 0.782 57 S HN 0.571 nan 8.310 nan 0.000 0.468 58 R N 1.453 121.896 120.500 -0.095 0.000 2.115 58 R HA 0.043 4.383 4.340 -0.000 0.000 0.230 58 R C -0.928 175.351 176.300 -0.036 0.000 1.111 58 R CA 1.130 57.189 56.100 -0.068 0.000 0.976 58 R CB -1.338 28.937 30.300 -0.041 0.000 0.870 58 R HN 0.416 nan 8.270 nan 0.000 0.445 59 P HA -0.107 nan 4.420 nan 0.000 0.220 59 P C 0.530 177.844 177.300 0.023 0.000 1.148 59 P CA 1.109 64.223 63.100 0.023 0.000 0.803 59 P CB 0.180 31.913 31.700 0.057 0.000 0.782 60 Q N -1.682 118.134 119.800 0.026 0.000 2.403 60 Q HA 0.292 4.632 4.340 -0.000 0.000 0.203 60 Q C 1.363 177.355 176.000 -0.013 0.000 0.932 60 Q CA 0.847 56.667 55.803 0.028 0.000 0.945 60 Q CB -0.518 28.262 28.738 0.071 0.000 1.045 60 Q HN 0.218 nan 8.270 nan 0.000 0.511 61 G N -0.648 108.126 108.800 -0.043 0.000 2.179 61 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.220 61 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.220 61 G C 0.039 174.851 174.900 -0.147 0.000 0.990 61 G CA -0.344 44.724 45.100 -0.053 0.000 0.646 61 G HN 0.258 nan 8.290 nan 0.000 0.517 62 N N 0.473 119.019 118.700 -0.257 0.000 2.483 62 N HA 0.464 5.204 4.740 -0.000 0.000 0.269 62 N C 0.651 175.960 175.510 -0.335 0.000 1.209 62 N CA 0.147 52.892 53.050 -0.509 0.000 0.969 62 N CB 0.652 38.642 38.487 -0.828 0.000 1.173 62 N HN 0.454 nan 8.380 nan 0.000 0.475 63 Q N 0.308 119.893 119.800 -0.358 0.000 2.217 63 Q HA 0.255 4.595 4.340 -0.000 0.000 0.340 63 Q C 0.900 176.892 176.000 -0.013 0.000 0.893 63 Q CA -0.494 55.218 55.803 -0.152 0.000 1.142 63 Q CB 0.523 29.174 28.738 -0.145 0.000 1.288 63 Q HN 0.902 nan 8.270 nan 0.000 0.426 64 G N 1.000 109.876 108.800 0.127 0.000 2.685 64 G HA2 -0.429 3.531 3.960 -0.000 0.000 0.329 64 G HA3 -0.429 3.531 3.960 -0.000 0.000 0.329 64 G C 0.960 176.080 174.900 0.367 0.000 1.271 64 G CA 0.620 45.921 45.100 0.334 0.000 1.003 64 G HN 0.517 nan 8.290 nan 0.000 0.549 65 c N 1.080 119.797 118.600 0.195 0.000 2.466 65 c HA 0.136 4.706 4.570 -0.000 0.000 0.283 65 c C 2.150 176.314 174.090 0.124 0.000 1.472 65 c CA 1.156 57.580 56.329 0.158 0.000 1.765 65 c CB -1.885 40.674 42.510 0.082 0.000 1.724 65 c HN 0.585 nan 8.230 nan 0.000 0.560 66 N N -0.037 118.718 118.700 0.093 0.000 2.235 66 N HA 0.358 5.098 4.740 -0.000 0.000 0.209 66 N C 0.444 175.937 175.510 -0.029 0.000 1.122 66 N CA 0.347 53.410 53.050 0.021 0.000 0.845 66 N CB 0.355 38.834 38.487 -0.013 0.000 1.004 66 N HN 0.559 nan 8.380 nan 0.000 0.499 67 G N -0.985 107.832 108.800 0.028 0.000 2.539 67 G HA2 0.301 4.261 3.960 -0.000 0.000 0.686 67 G HA3 0.301 4.261 3.960 -0.000 0.000 0.686 67 G C -0.581 173.897 174.900 -0.703 0.000 1.258 67 G CA -0.723 44.281 45.100 -0.161 0.000 0.846 67 G HN 0.371 nan 8.290 nan 0.000 0.647 68 G N -1.262 106.794 108.800 -1.240 0.000 2.489 68 G HA2 0.788 4.748 3.960 -0.000 0.000 0.305 68 G HA3 0.788 4.748 3.960 -0.000 0.000 0.305 68 G C -1.664 172.424 174.900 -1.354 0.000 1.311 68 G CA -0.592 43.402 45.100 -1.844 0.000 0.813 68 G HN 1.112 nan 8.290 nan 0.000 0.480 69 F N -0.110 119.430 119.950 -0.684 0.000 2.540 69 F HA 0.460 4.987 4.527 -0.000 0.000 0.317 69 F C 1.257 176.885 175.800 -0.287 0.000 1.104 69 F CA -0.939 56.858 58.000 -0.338 0.000 0.913 69 F CB 2.552 41.370 39.000 -0.304 0.000 1.170 69 F HN 0.307 nan 8.300 nan 0.000 0.450 70 M N 1.728 121.290 119.600 -0.064 0.000 2.159 70 M HA -0.121 4.359 4.480 -0.000 0.000 0.263 70 M C 2.244 178.039 176.300 -0.842 0.000 1.063 70 M CA 1.849 56.895 55.300 -0.422 0.000 1.110 70 M CB -0.669 31.718 32.600 -0.355 0.000 1.374 70 M HN 0.786 nan 8.290 nan 0.000 0.411 71 A N -0.038 122.437 122.820 -0.575 0.000 1.908 71 A HA -0.161 4.158 4.320 -0.000 0.000 0.218 71 A C 2.233 179.500 177.584 -0.528 0.000 1.181 71 A CA 1.555 53.065 52.037 -0.878 0.000 0.627 71 A CB -0.455 18.049 19.000 -0.827 0.000 0.818 71 A HN 0.312 nan 8.150 nan 0.000 0.445 72 R N -0.321 120.027 120.500 -0.253 0.000 2.148 72 R HA 0.083 4.423 4.340 -0.000 0.000 0.223 72 R C 2.246 178.520 176.300 -0.043 0.000 1.088 72 R CA 1.164 57.212 56.100 -0.086 0.000 0.985 72 R CB -1.310 28.963 30.300 -0.046 0.000 0.880 72 R HN 0.547 nan 8.270 nan 0.000 0.451 73 A N 0.442 123.177 122.820 -0.141 0.000 1.898 73 A HA -0.092 4.227 4.320 -0.000 0.000 0.216 73 A C 1.775 179.410 177.584 0.085 0.000 1.181 73 A CA 0.971 53.007 52.037 -0.002 0.000 0.620 73 A CB -0.525 18.443 19.000 -0.053 0.000 0.819 73 A HN 0.143 nan 8.150 nan 0.000 0.442 74 F N -0.075 119.915 119.950 0.065 0.000 2.234 74 F HA -0.108 4.419 4.527 -0.000 0.000 0.299 74 F C 2.469 178.361 175.800 0.152 0.000 1.087 74 F CA 1.360 59.417 58.000 0.096 0.000 1.340 74 F CB -0.981 38.061 39.000 0.070 0.000 1.031 74 F HN 0.297 nan 8.300 nan 0.000 0.500 75 Q N -0.360 119.633 119.800 0.321 0.000 2.079 75 Q HA -0.229 4.111 4.340 -0.000 0.000 0.200 75 Q C 2.176 178.273 176.000 0.161 0.000 0.974 75 Q CA 1.579 57.537 55.803 0.257 0.000 0.840 75 Q CB -0.840 28.035 28.738 0.229 0.000 0.898 75 Q HN 0.508 nan 8.270 nan 0.000 0.430 76 Y N -0.379 119.962 120.300 0.069 0.000 2.128 76 Y HA -0.197 4.353 4.550 -0.000 0.000 0.284 76 Y C 1.845 177.751 175.900 0.010 0.000 1.154 76 Y CA 1.814 59.927 58.100 0.023 0.000 1.149 76 Y CB -0.492 37.974 38.460 0.010 0.000 0.976 76 Y HN -0.011 nan 8.280 nan 0.000 0.505 77 V N 1.545 121.385 119.914 -0.124 0.000 2.332 77 V HA -0.334 3.786 4.120 -0.000 0.000 0.248 77 V C 2.525 178.500 176.094 -0.198 0.000 1.055 77 V CA 2.376 64.547 62.300 -0.215 0.000 1.038 77 V CB -0.815 31.053 31.823 0.075 0.000 0.651 77 V HN 0.435 nan 8.190 nan 0.000 0.450 78 K N 0.313 120.675 120.400 -0.064 0.000 1.985 78 K HA -0.221 4.098 4.320 -0.000 0.000 0.210 78 K C 2.142 178.681 176.600 -0.102 0.000 1.047 78 K CA 2.026 58.287 56.287 -0.044 0.000 0.932 78 K CB -0.194 32.324 32.500 0.030 0.000 0.716 78 K HN 0.579 nan 8.250 nan 0.000 0.439 79 E N 0.203 120.333 120.200 -0.116 0.000 2.110 79 E HA -0.197 4.153 4.350 -0.000 0.000 0.193 79 E C 1.856 178.336 176.600 -0.200 0.000 0.988 79 E CA 1.253 57.583 56.400 -0.117 0.000 0.804 79 E CB -0.175 29.486 29.700 -0.064 0.000 0.745 79 E HN 0.357 nan 8.360 nan 0.000 0.458 80 N N -0.261 118.192 118.700 -0.412 0.000 2.331 80 N HA -0.086 4.654 4.740 -0.000 0.000 0.180 80 N C 1.071 176.377 175.510 -0.341 0.000 1.019 80 N CA 1.323 54.063 53.050 -0.517 0.000 0.881 80 N CB 0.293 38.097 38.487 -1.137 0.000 0.972 80 N HN 0.225 nan 8.380 nan 0.000 0.435 81 G N -2.231 106.418 108.800 -0.251 0.000 2.141 81 G HA2 -0.047 3.913 3.960 -0.000 0.000 0.242 81 G HA3 -0.047 3.913 3.960 -0.000 0.000 0.242 81 G C 0.321 175.183 174.900 -0.064 0.000 0.982 81 G CA 0.337 45.369 45.100 -0.112 0.000 0.662 81 G HN 0.880 nan 8.290 nan 0.000 0.527 82 G N -1.716 106.994 108.800 -0.150 0.000 2.313 82 G HA2 0.627 4.587 3.960 -0.000 0.000 0.296 82 G HA3 0.627 4.587 3.960 -0.000 0.000 0.296 82 G C -2.017 172.873 174.900 -0.017 0.000 1.356 82 G CA 0.055 45.160 45.100 0.007 0.000 0.833 82 G HN 1.514 nan 8.290 nan 0.000 0.552 83 L N 0.264 121.605 121.223 0.197 0.000 2.513 83 L HA 0.639 4.979 4.340 -0.000 0.000 0.261 83 L C -1.241 175.807 176.870 0.297 0.000 0.945 83 L CA -0.696 54.294 54.840 0.250 0.000 0.848 83 L CB 2.160 44.310 42.059 0.153 0.000 1.334 83 L HN 0.585 nan 8.230 nan 0.000 0.407 84 D N 1.427 122.039 120.400 0.354 0.000 2.358 84 D HA 0.401 5.041 4.640 -0.000 0.000 0.244 84 D C -0.074 176.317 176.300 0.152 0.000 1.163 84 D CA 0.062 54.212 54.000 0.250 0.000 0.945 84 D CB 1.379 42.376 40.800 0.328 0.000 1.152 84 D HN 0.638 nan 8.370 nan 0.000 0.451 85 S N -0.116 115.657 115.700 0.122 0.000 2.603 85 S HA 0.069 4.539 4.470 -0.000 0.000 0.268 85 S C 1.083 175.738 174.600 0.092 0.000 1.317 85 S CA -0.532 57.719 58.200 0.084 0.000 1.012 85 S CB 1.762 65.004 63.200 0.069 0.000 0.926 85 S HN 0.423 nan 8.310 nan 0.000 0.539 86 E N 0.941 121.176 120.200 0.058 0.000 2.077 86 E HA -0.224 4.126 4.350 -0.000 0.000 0.193 86 E C 1.858 178.514 176.600 0.094 0.000 0.989 86 E CA 2.016 58.453 56.400 0.062 0.000 0.800 86 E CB -0.457 29.265 29.700 0.036 0.000 0.746 86 E HN 0.885 nan 8.360 nan 0.000 0.452 87 E N -0.254 119.992 120.200 0.077 0.000 2.085 87 E HA -0.201 4.149 4.350 -0.000 0.000 0.194 87 E C 1.812 178.458 176.600 0.076 0.000 0.994 87 E CA 1.752 58.194 56.400 0.070 0.000 0.801 87 E CB -0.237 29.495 29.700 0.052 0.000 0.743 87 E HN 0.361 nan 8.360 nan 0.000 0.453 88 S N -1.157 114.596 115.700 0.088 0.000 2.470 88 S HA -0.095 4.375 4.470 -0.000 0.000 0.225 88 S C 0.523 175.194 174.600 0.118 0.000 1.006 88 S CA 0.010 58.255 58.200 0.076 0.000 0.934 88 S CB 0.121 63.357 63.200 0.060 0.000 0.778 88 S HN 0.359 nan 8.310 nan 0.000 0.517 89 Y N 2.652 122.970 120.300 0.030 0.000 2.592 89 Y HA 0.545 5.095 4.550 -0.000 0.000 0.354 89 Y C -3.169 172.760 175.900 0.048 0.000 1.063 89 Y CA -3.477 54.646 58.100 0.039 0.000 1.205 89 Y CB 0.691 39.185 38.460 0.056 0.000 1.106 89 Y HN 0.085 nan 8.280 nan 0.000 0.649 90 P HA -0.045 nan 4.420 nan 0.000 0.267 90 P C -0.984 176.455 177.300 0.233 0.000 1.200 90 P CA 0.381 63.605 63.100 0.207 0.000 0.772 90 P CB 0.431 32.212 31.700 0.134 0.000 0.855 91 Y N 3.419 123.755 120.300 0.059 0.000 2.359 91 Y HA 0.264 4.814 4.550 -0.000 0.000 0.334 91 Y C 0.983 176.916 175.900 0.056 0.000 1.058 91 Y CA -0.084 58.037 58.100 0.035 0.000 1.244 91 Y CB 0.481 38.968 38.460 0.046 0.000 1.187 91 Y HN 0.173 nan 8.280 nan 0.000 0.510 92 V N 2.359 121.986 119.914 -0.477 0.000 3.346 92 V HA 0.466 4.586 4.120 -0.000 0.000 0.309 92 V C 0.944 176.704 176.094 -0.558 0.000 1.457 92 V CA -0.108 61.960 62.300 -0.387 0.000 1.069 92 V CB -0.554 31.175 31.823 -0.156 0.000 0.944 92 V HN 1.314 nan 8.190 nan 0.000 0.449 93 A N 0.148 122.280 122.820 -1.148 0.000 2.832 93 A HA -0.068 4.252 4.320 -0.000 0.000 0.280 93 A C 0.444 177.878 177.584 -0.250 0.000 1.464 93 A CA 1.420 53.044 52.037 -0.688 0.000 0.804 93 A CB -2.434 16.343 19.000 -0.371 0.000 1.020 93 A HN 2.141 nan 8.150 nan 0.000 0.563 94 V N -4.188 115.605 119.914 -0.201 0.000 3.087 94 V HA 0.740 4.860 4.120 -0.000 0.000 0.306 94 V C -0.585 175.484 176.094 -0.042 0.000 1.187 94 V CA -1.186 61.063 62.300 -0.085 0.000 0.999 94 V CB 1.988 33.767 31.823 -0.075 0.000 1.049 94 V HN 0.256 nan 8.190 nan 0.000 0.431 95 D N 2.745 123.141 120.400 -0.007 0.000 2.343 95 D HA 0.442 5.082 4.640 -0.000 0.000 0.255 95 D C -0.091 176.217 176.300 0.015 0.000 1.187 95 D CA 0.414 54.423 54.000 0.015 0.000 0.875 95 D CB 1.380 42.193 40.800 0.022 0.000 1.136 95 D HN 0.754 nan 8.370 nan 0.000 0.469 96 E N 1.000 121.220 120.200 0.033 0.000 2.431 96 E HA 0.393 4.742 4.350 -0.000 0.000 0.268 96 E C -0.082 176.554 176.600 0.060 0.000 0.953 96 E CA -1.021 55.405 56.400 0.042 0.000 0.810 96 E CB 1.751 31.482 29.700 0.052 0.000 1.369 96 E HN 0.203 nan 8.360 nan 0.000 0.440 97 I N 1.345 121.949 120.570 0.058 0.000 2.529 97 I HA -0.010 4.160 4.170 -0.000 0.000 0.284 97 I C 0.810 176.992 176.117 0.108 0.000 1.082 97 I CA -0.432 60.907 61.300 0.064 0.000 1.406 97 I CB 0.242 38.267 38.000 0.042 0.000 1.405 97 I HN 0.599 nan 8.210 nan 0.000 0.548 98 c N 7.630 126.303 118.600 0.123 0.000 2.590 98 c HA 0.012 4.582 4.570 -0.000 0.000 0.411 98 c C 1.264 175.464 174.090 0.183 0.000 1.420 98 c CA 0.027 56.475 56.329 0.198 0.000 1.643 98 c CB -1.055 41.559 42.510 0.173 0.000 2.528 98 c HN 0.802 nan 8.230 nan 0.000 0.606 99 K N 4.651 125.185 120.400 0.222 0.000 2.676 99 K HA 0.075 4.395 4.320 -0.000 0.000 0.205 99 K C -0.444 176.156 176.600 0.001 0.000 1.084 99 K CA -0.333 55.933 56.287 -0.034 0.000 1.057 99 K CB 0.282 32.574 32.500 -0.347 0.000 0.791 99 K HN 0.769 nan 8.250 nan 0.000 0.484 100 Y N 2.473 122.907 120.300 0.223 0.000 2.717 100 Y HA -0.077 4.473 4.550 -0.000 0.000 0.330 100 Y C -0.361 175.606 175.900 0.113 0.000 1.217 100 Y CA 0.324 58.587 58.100 0.272 0.000 1.506 100 Y CB 0.447 39.087 38.460 0.301 0.000 1.268 100 Y HN -0.003 nan 8.280 nan 0.000 0.561 101 R N 8.484 128.593 120.500 -0.652 0.000 2.409 101 R HA 0.209 4.549 4.340 -0.000 0.000 0.313 101 R C -1.891 173.902 176.300 -0.845 0.000 0.953 101 R CA -1.844 53.917 56.100 -0.564 0.000 0.849 101 R CB 1.466 31.599 30.300 -0.278 0.000 1.171 101 R HN 0.509 nan 8.270 nan 0.000 0.458 102 P HA -0.206 nan 4.420 nan 0.000 0.216 102 P C 0.091 177.296 177.300 -0.160 0.000 1.150 102 P CA 1.466 64.364 63.100 -0.337 0.000 0.837 102 P CB 0.464 32.132 31.700 -0.054 0.000 0.786 103 E N 0.217 120.335 120.200 -0.137 0.000 2.267 103 E HA -0.149 4.201 4.350 -0.000 0.000 0.197 103 E C 1.287 177.852 176.600 -0.058 0.000 0.998 103 E CA 1.118 57.476 56.400 -0.071 0.000 0.830 103 E CB -1.118 28.545 29.700 -0.062 0.000 0.751 103 E HN 0.527 nan 8.360 nan 0.000 0.491 104 N N -0.088 118.557 118.700 -0.092 0.000 2.230 104 N HA 0.053 4.793 4.740 -0.000 0.000 0.202 104 N C -0.265 175.255 175.510 0.016 0.000 1.119 104 N CA -0.219 52.809 53.050 -0.036 0.000 0.851 104 N CB 0.553 39.017 38.487 -0.038 0.000 0.990 104 N HN -0.087 nan 8.380 nan 0.000 0.497 105 S N 0.798 116.515 115.700 0.028 0.000 2.533 105 S HA 0.126 4.596 4.470 -0.000 0.000 0.282 105 S C 0.945 175.601 174.600 0.092 0.000 1.304 105 S CA -0.441 57.839 58.200 0.133 0.000 1.063 105 S CB 0.705 64.027 63.200 0.203 0.000 0.881 105 S HN 0.200 nan 8.310 nan 0.000 0.493 106 V N 1.842 121.815 119.914 0.098 0.000 3.382 106 V HA 0.763 4.883 4.120 -0.000 0.000 0.296 106 V C 0.120 176.251 176.094 0.062 0.000 1.529 106 V CA 0.251 62.591 62.300 0.067 0.000 1.048 106 V CB -0.505 31.354 31.823 0.060 0.000 0.878 106 V HN 0.922 nan 8.190 nan 0.000 0.442 107 A N 0.420 123.285 122.820 0.077 0.000 2.572 107 A HA 0.976 5.296 4.320 -0.000 0.000 0.295 107 A C -1.236 176.383 177.584 0.059 0.000 1.072 107 A CA -0.534 51.540 52.037 0.061 0.000 0.691 107 A CB 2.266 21.306 19.000 0.068 0.000 1.291 107 A HN 0.435 nan 8.150 nan 0.000 0.404 108 Q N 0.008 119.831 119.800 0.039 0.000 2.534 108 Q HA 0.645 4.985 4.340 -0.000 0.000 0.290 108 Q C -1.786 174.226 176.000 0.020 0.000 0.991 108 Q CA -0.625 55.193 55.803 0.025 0.000 0.783 108 Q CB 2.216 30.961 28.738 0.012 0.000 1.470 108 Q HN 0.886 nan 8.270 nan 0.000 0.406 109 D N -2.280 118.130 120.400 0.017 0.000 2.609 109 D HA 0.421 5.061 4.640 -0.000 0.000 0.239 109 D C -0.410 175.897 176.300 0.012 0.000 1.229 109 D CA -0.681 53.326 54.000 0.013 0.000 0.808 109 D CB 0.991 41.799 40.800 0.015 0.000 1.448 109 D HN 0.508 nan 8.370 nan 0.000 0.433 110 T N -2.209 112.345 114.554 0.000 0.000 3.134 110 T HA 0.615 4.965 4.350 -0.000 0.000 0.260 110 T C 0.904 175.594 174.700 -0.015 0.000 1.027 110 T CA 0.320 62.413 62.100 -0.011 0.000 0.913 110 T CB -0.447 68.407 68.868 -0.024 0.000 1.046 110 T HN 1.244 nan 8.240 nan 0.000 0.553 111 G N 1.419 110.235 108.800 0.026 0.000 2.260 111 G HA2 0.364 4.324 3.960 -0.000 0.000 0.250 111 G HA3 0.364 4.324 3.960 -0.000 0.000 0.250 111 G C -1.470 173.482 174.900 0.086 0.000 1.340 111 G CA -0.467 44.651 45.100 0.030 0.000 1.056 111 G HN 0.845 nan 8.290 nan 0.000 0.471 112 F N -2.100 117.796 119.950 -0.090 0.000 2.711 112 F HA 0.860 5.387 4.527 -0.000 0.000 0.313 112 F C -0.480 175.161 175.800 -0.264 0.000 1.141 112 F CA -0.901 56.977 58.000 -0.204 0.000 0.941 112 F CB 1.456 40.414 39.000 -0.069 0.000 1.349 112 F HN 0.554 nan 8.300 nan 0.000 0.464 113 T N 1.879 116.233 114.554 -0.333 0.000 2.797 113 T HA 0.618 4.968 4.350 -0.000 0.000 0.279 113 T C -0.879 173.675 174.700 -0.242 0.000 0.991 113 T CA -0.613 61.198 62.100 -0.482 0.000 0.979 113 T CB 1.725 70.020 68.868 -0.955 0.000 0.943 113 T HN 0.577 nan 8.240 nan 0.000 0.444 114 V N 3.854 123.721 119.914 -0.078 0.000 2.439 114 V HA 0.331 4.451 4.120 -0.000 0.000 0.282 114 V C 0.290 176.390 176.094 0.011 0.000 1.039 114 V CA -0.745 61.579 62.300 0.040 0.000 0.913 114 V CB 1.613 33.489 31.823 0.088 0.000 0.983 114 V HN 0.694 nan 8.190 nan 0.000 0.460 115 V N 4.112 124.056 119.914 0.050 0.000 2.583 115 V HA 0.386 4.506 4.120 -0.000 0.000 0.287 115 V C 0.958 177.079 176.094 0.046 0.000 1.051 115 V CA -0.473 61.868 62.300 0.068 0.000 1.010 115 V CB 1.388 33.264 31.823 0.089 0.000 0.988 115 V HN 1.063 nan 8.190 nan 0.000 0.478 116 A N 8.250 131.098 122.820 0.046 0.000 2.558 116 A HA 0.115 4.435 4.320 -0.000 0.000 0.262 116 A C -1.211 176.391 177.584 0.031 0.000 1.049 116 A CA -0.532 51.526 52.037 0.035 0.000 0.804 116 A CB -0.527 18.496 19.000 0.039 0.000 0.957 116 A HN 0.757 nan 8.150 nan 0.000 0.520 117 P HA -0.004 nan 4.420 nan 0.000 0.218 117 P C -0.830 176.483 177.300 0.022 0.000 1.473 117 P CA 0.640 63.750 63.100 0.017 0.000 0.957 117 P CB -0.578 31.129 31.700 0.010 0.000 1.772 118 K N 0.567 120.999 120.400 0.053 0.000 1.022 118 K HA -0.008 4.311 4.320 -0.000 0.000 1.058 118 K C 0.545 177.206 176.600 0.101 0.000 0.536 118 K CA -0.099 56.232 56.287 0.072 0.000 0.760 118 K CB -1.401 31.137 32.500 0.062 0.000 3.524 118 K HN 0.206 nan 8.250 nan 0.000 0.105 119 E N 1.498 121.790 120.200 0.153 0.000 2.204 119 E HA -0.101 4.249 4.350 -0.000 0.000 0.194 119 E C 1.110 177.876 176.600 0.276 0.000 0.989 119 E CA 1.035 57.607 56.400 0.285 0.000 0.824 119 E CB 0.189 30.126 29.700 0.394 0.000 0.756 119 E HN 0.347 nan 8.360 nan 0.000 0.477 120 K N 0.450 120.942 120.400 0.153 0.000 2.097 120 K HA -0.070 4.250 4.320 -0.000 0.000 0.205 120 K C 2.159 178.829 176.600 0.116 0.000 1.050 120 K CA 0.999 57.347 56.287 0.103 0.000 0.938 120 K CB -0.040 32.496 32.500 0.061 0.000 0.718 120 K HN 0.018 nan 8.250 nan 0.000 0.442 121 A N 1.321 124.208 122.820 0.112 0.000 1.930 121 A HA -0.132 4.188 4.320 -0.000 0.000 0.217 121 A C 2.063 179.728 177.584 0.135 0.000 1.175 121 A CA 1.021 53.123 52.037 0.108 0.000 0.627 121 A CB -0.432 18.619 19.000 0.087 0.000 0.815 121 A HN 0.226 nan 8.150 nan 0.000 0.443 122 L N -0.758 120.545 121.223 0.133 0.000 2.083 122 L HA -0.083 4.257 4.340 -0.000 0.000 0.209 122 L C 2.412 179.435 176.870 0.255 0.000 1.083 122 L CA 2.336 57.235 54.840 0.098 0.000 0.752 122 L CB -0.457 41.516 42.059 -0.144 0.000 0.899 122 L HN 0.519 nan 8.230 nan 0.000 0.433 123 M N -1.053 118.772 119.600 0.375 0.000 2.117 123 M HA -0.258 4.222 4.480 -0.000 0.000 0.262 123 M C 2.222 178.667 176.300 0.243 0.000 1.065 123 M CA 1.759 57.231 55.300 0.288 0.000 1.114 123 M CB -0.079 32.494 32.600 -0.045 0.000 1.361 123 M HN 0.186 nan 8.290 nan 0.000 0.408 124 K N -0.019 120.491 120.400 0.183 0.000 2.057 124 K HA -0.117 4.203 4.320 -0.000 0.000 0.207 124 K C 1.965 178.680 176.600 0.192 0.000 1.049 124 K CA 1.495 57.883 56.287 0.167 0.000 0.931 124 K CB -0.253 32.323 32.500 0.127 0.000 0.714 124 K HN 0.437 nan 8.250 nan 0.000 0.440 125 A N 0.778 123.714 122.820 0.194 0.000 1.873 125 A HA -0.121 4.199 4.320 -0.000 0.000 0.215 125 A C 2.333 180.023 177.584 0.176 0.000 1.186 125 A CA 1.418 53.550 52.037 0.158 0.000 0.616 125 A CB -0.682 18.437 19.000 0.197 0.000 0.823 125 A HN 0.076 nan 8.150 nan 0.000 0.442 126 V N -0.099 119.998 119.914 0.306 0.000 2.343 126 V HA -0.257 3.863 4.120 -0.000 0.000 0.247 126 V C 3.026 179.465 176.094 0.575 0.000 1.051 126 V CA 2.013 64.586 62.300 0.456 0.000 1.036 126 V CB -1.174 31.018 31.823 0.615 0.000 0.654 126 V HN 0.618 nan 8.190 nan 0.000 0.451 127 A N 0.353 123.457 122.820 0.474 0.000 1.930 127 A HA -0.166 4.154 4.320 -0.000 0.000 0.217 127 A C 2.372 180.181 177.584 0.376 0.000 1.175 127 A CA 2.283 54.544 52.037 0.374 0.000 0.627 127 A CB -0.598 18.597 19.000 0.325 0.000 0.815 127 A HN 0.633 nan 8.150 nan 0.000 0.443 128 T N -4.944 109.772 114.554 0.272 0.000 3.001 128 T HA 0.256 4.606 4.350 -0.000 0.000 0.251 128 T C 1.290 176.030 174.700 0.066 0.000 1.040 128 T CA 0.906 63.116 62.100 0.183 0.000 0.985 128 T CB 0.429 69.367 68.868 0.118 0.000 1.011 128 T HN 0.026 nan 8.240 nan 0.000 0.509 129 V N 0.480 120.371 119.914 -0.039 0.000 2.908 129 V HA 0.637 4.757 4.120 -0.000 0.000 0.240 129 V C 1.559 177.387 176.094 -0.444 0.000 1.117 129 V CA 0.819 62.939 62.300 -0.300 0.000 1.133 129 V CB -0.010 31.421 31.823 -0.653 0.000 0.857 129 V HN 0.926 nan 8.190 nan 0.000 0.478 130 G N -0.052 108.442 108.800 -0.509 0.000 2.298 130 G HA2 0.018 3.978 3.960 -0.000 0.000 0.309 130 G HA3 0.018 3.978 3.960 -0.000 0.000 0.309 130 G C -3.225 171.364 174.900 -0.517 0.000 1.279 130 G CA -0.760 43.616 45.100 -1.206 0.000 1.042 130 G HN 0.107 nan 8.290 nan 0.000 0.480 131 P HA 0.403 nan 4.420 nan 0.000 0.265 131 P C -0.184 177.140 177.300 0.040 0.000 1.193 131 P CA 0.100 63.209 63.100 0.015 0.000 0.765 131 P CB 0.393 32.136 31.700 0.070 0.000 0.823 132 I N 1.743 122.379 120.570 0.110 0.000 2.474 132 I HA 0.213 4.383 4.170 -0.000 0.000 0.294 132 I C 0.475 176.665 176.117 0.122 0.000 1.005 132 I CA -0.538 60.840 61.300 0.130 0.000 1.113 132 I CB 1.486 39.563 38.000 0.128 0.000 1.289 132 I HN 0.171 nan 8.210 nan 0.000 0.436 133 S N 4.968 120.770 115.700 0.171 0.000 2.548 133 S HA 0.552 5.022 4.470 -0.000 0.000 0.277 133 S C 0.025 174.663 174.600 0.063 0.000 1.315 133 S CA -0.497 57.785 58.200 0.136 0.000 1.050 133 S CB 1.043 64.389 63.200 0.242 0.000 0.918 133 S HN 0.511 nan 8.310 nan 0.000 0.497 134 V N -0.117 119.791 119.914 -0.011 0.000 3.114 134 V HA 1.018 5.138 4.120 -0.000 0.000 0.308 134 V C -0.533 175.510 176.094 -0.086 0.000 1.168 134 V CA -1.247 61.020 62.300 -0.055 0.000 1.015 134 V CB 1.497 33.253 31.823 -0.111 0.000 1.050 134 V HN 0.902 nan 8.190 nan 0.000 0.433 135 A N 4.492 127.269 122.820 -0.072 0.000 2.337 135 A HA 1.052 5.372 4.320 -0.000 0.000 0.331 135 A C -0.397 177.135 177.584 -0.087 0.000 1.137 135 A CA -0.374 51.619 52.037 -0.073 0.000 0.807 135 A CB 1.739 20.733 19.000 -0.010 0.000 1.250 135 A HN 2.002 nan 8.150 nan 0.000 0.468 136 M N -0.020 119.521 119.600 -0.098 0.000 2.813 136 M HA 0.582 5.062 4.480 -0.000 0.000 0.270 136 M C -1.808 174.438 176.300 -0.091 0.000 1.267 136 M CA -0.731 54.507 55.300 -0.103 0.000 0.822 136 M CB 1.834 34.344 32.600 -0.150 0.000 1.671 136 M HN 0.437 nan 8.290 nan 0.000 0.468 137 D N 1.334 121.682 120.400 -0.086 0.000 2.441 137 D HA 0.590 5.230 4.640 -0.000 0.000 0.221 137 D C -0.251 175.990 176.300 -0.098 0.000 1.156 137 D CA -0.005 53.969 54.000 -0.044 0.000 0.896 137 D CB 1.243 42.060 40.800 0.028 0.000 1.028 137 D HN 0.754 nan 8.370 nan 0.000 0.509 138 A N 2.745 125.432 122.820 -0.222 0.000 2.594 138 A HA 0.421 4.741 4.320 -0.000 0.000 0.287 138 A C 1.572 179.062 177.584 -0.157 0.000 1.227 138 A CA 0.013 51.731 52.037 -0.532 0.000 0.952 138 A CB 0.268 18.594 19.000 -1.123 0.000 1.161 138 A HN 0.520 nan 8.150 nan 0.000 0.524 139 G N -0.747 108.012 108.800 -0.069 0.000 2.920 139 G HA2 0.169 4.129 3.960 -0.000 0.000 0.208 139 G HA3 0.169 4.129 3.960 -0.000 0.000 0.208 139 G C 0.357 175.192 174.900 -0.108 0.000 1.159 139 G CA 0.081 45.121 45.100 -0.099 0.000 0.784 139 G HN 0.644 nan 8.290 nan 0.000 0.535 140 H N -0.147 119.024 119.070 0.169 0.000 2.511 140 H HA 0.288 4.844 4.556 -0.000 0.000 0.346 140 H C 1.813 177.346 175.328 0.342 0.000 1.128 140 H CA 0.327 56.515 56.048 0.233 0.000 1.342 140 H CB 1.663 31.573 29.762 0.247 0.000 1.470 140 H HN 0.130 nan 8.280 nan 0.000 0.546 141 S N 0.953 116.897 115.700 0.407 0.000 2.419 141 S HA -0.256 4.214 4.470 -0.000 0.000 0.235 141 S C 2.063 177.027 174.600 0.607 0.000 1.019 141 S CA 1.223 59.701 58.200 0.462 0.000 0.982 141 S CB -0.576 62.837 63.200 0.356 0.000 0.789 141 S HN 0.704 nan 8.310 nan 0.000 0.490 142 S N 1.166 117.201 115.700 0.558 0.000 2.400 142 S HA -0.111 4.359 4.470 -0.000 0.000 0.232 142 S C 1.539 176.607 174.600 0.780 0.000 1.025 142 S CA 0.984 59.551 58.200 0.611 0.000 0.993 142 S CB -1.051 62.468 63.200 0.533 0.000 0.808 142 S HN 0.574 nan 8.310 nan 0.000 0.478 143 F N 2.276 122.570 119.950 0.575 0.000 2.163 143 F HA -0.008 4.518 4.527 -0.000 0.000 0.297 143 F C 2.872 179.010 175.800 0.563 0.000 1.094 143 F CA 1.598 59.777 58.000 0.299 0.000 1.290 143 F CB -0.402 38.660 39.000 0.103 0.000 1.017 143 F HN 0.255 nan 8.300 nan 0.000 0.483 144 Q N -0.465 119.715 119.800 0.634 0.000 2.135 144 Q HA -0.235 4.105 4.340 -0.000 0.000 0.204 144 Q C 1.435 177.601 176.000 0.276 0.000 0.981 144 Q CA 1.896 57.992 55.803 0.488 0.000 0.856 144 Q CB -0.359 28.500 28.738 0.202 0.000 0.902 144 Q HN 0.494 nan 8.270 nan 0.000 0.425 145 F N -0.448 119.689 119.950 0.311 0.000 2.732 145 F HA 0.129 4.656 4.527 -0.000 0.000 0.303 145 F C 0.209 176.038 175.800 0.049 0.000 1.110 145 F CA -0.571 57.525 58.000 0.160 0.000 1.355 145 F CB 0.043 39.128 39.000 0.142 0.000 1.081 145 F HN 0.097 nan 8.300 nan 0.000 0.565 146 Y N 1.816 122.133 120.300 0.028 0.000 2.610 146 Y HA 0.046 4.596 4.550 -0.000 0.000 0.332 146 Y C 0.919 176.562 175.900 -0.427 0.000 1.201 146 Y CA 0.193 58.189 58.100 -0.173 0.000 1.465 146 Y CB 0.531 38.770 38.460 -0.367 0.000 1.283 146 Y HN 0.038 nan 8.280 nan 0.000 0.563 147 K N 2.231 121.936 120.400 -1.157 0.000 2.556 147 K HA 0.211 4.531 4.320 -0.000 0.000 0.201 147 K C -0.612 175.378 176.600 -1.017 0.000 1.423 147 K CA 0.650 56.394 56.287 -0.904 0.000 1.010 147 K CB 0.690 32.926 32.500 -0.440 0.000 1.409 147 K HN 0.682 nan 8.250 nan 0.000 0.538 148 S N -1.142 113.905 115.700 -1.088 0.000 2.636 148 S HA 0.686 5.156 4.470 -0.000 0.000 0.268 148 S C -0.048 174.409 174.600 -0.237 0.000 1.159 148 S CA -0.395 57.470 58.200 -0.558 0.000 0.815 148 S CB 1.286 64.318 63.200 -0.281 0.000 1.130 148 S HN 0.453 nan 8.310 nan 0.000 0.471 149 G N 0.267 109.053 108.800 -0.024 0.000 2.741 149 G HA2 -0.070 3.889 3.960 -0.000 0.000 0.222 149 G HA3 -0.070 3.889 3.960 -0.000 0.000 0.222 149 G C -0.751 174.277 174.900 0.214 0.000 1.364 149 G CA -0.384 44.756 45.100 0.067 0.000 0.866 149 G HN 1.319 nan 8.290 nan 0.000 0.555 150 I N 0.742 121.422 120.570 0.183 0.000 2.312 150 I HA 0.264 4.434 4.170 -0.000 0.000 0.291 150 I C 0.347 176.673 176.117 0.349 0.000 1.031 150 I CA -0.532 60.908 61.300 0.233 0.000 1.293 150 I CB 1.026 39.143 38.000 0.195 0.000 1.403 150 I HN 0.516 nan 8.210 nan 0.000 0.484 151 Y N 8.130 128.588 120.300 0.264 0.000 2.465 151 Y HA 0.251 4.800 4.550 -0.000 0.000 0.331 151 Y C -1.108 175.021 175.900 0.383 0.000 1.102 151 Y CA -0.139 58.141 58.100 0.301 0.000 1.358 151 Y CB 0.384 38.924 38.460 0.133 0.000 1.213 151 Y HN 0.410 nan 8.280 nan 0.000 0.525 152 F N 6.358 126.059 119.950 -0.415 0.000 2.653 152 F HA 0.346 4.873 4.527 -0.000 0.000 0.327 152 F C -1.631 173.967 175.800 -0.337 0.000 1.195 152 F CA -0.746 57.052 58.000 -0.337 0.000 0.993 152 F CB 1.172 40.001 39.000 -0.285 0.000 1.259 152 F HN 0.486 nan 8.300 nan 0.000 0.478 153 E N 8.825 128.671 120.200 -0.591 0.000 2.141 153 E HA 0.448 4.798 4.350 -0.000 0.000 0.259 153 E C -2.213 174.090 176.600 -0.495 0.000 0.883 153 E CA -2.791 53.321 56.400 -0.480 0.000 0.744 153 E CB 1.530 30.972 29.700 -0.430 0.000 1.150 153 E HN 0.277 nan 8.360 nan 0.000 0.420 154 P HA -0.151 nan 4.420 nan 0.000 0.218 154 P C -0.114 177.106 177.300 -0.133 0.000 1.146 154 P CA 1.076 64.107 63.100 -0.115 0.000 0.813 154 P CB 0.438 32.183 31.700 0.075 0.000 0.778 155 D N -1.264 119.008 120.400 -0.213 0.000 2.339 155 D HA 0.024 4.664 4.640 -0.000 0.000 0.217 155 D C 0.513 176.646 176.300 -0.279 0.000 1.050 155 D CA -0.048 53.849 54.000 -0.172 0.000 0.856 155 D CB -0.559 40.205 40.800 -0.061 0.000 0.922 155 D HN 0.126 nan 8.370 nan 0.000 0.518 156 c N 0.972 119.306 118.600 -0.442 0.000 2.657 156 c HA 0.202 4.771 4.570 -0.000 0.000 0.420 156 c C 1.048 175.047 174.090 -0.151 0.000 1.323 156 c CA 0.024 56.136 56.329 -0.362 0.000 1.894 156 c CB 0.009 42.153 42.510 -0.610 0.000 2.681 156 c HN 0.149 nan 8.230 nan 0.000 0.613 157 S N 2.072 117.750 115.700 -0.035 0.000 2.565 157 S HA 0.364 4.834 4.470 -0.000 0.000 0.290 157 S C 0.630 175.209 174.600 -0.035 0.000 1.150 157 S CA -0.480 57.714 58.200 -0.011 0.000 1.058 157 S CB 1.359 64.579 63.200 0.034 0.000 1.032 157 S HN 0.813 nan 8.310 nan 0.000 0.510 158 S N 2.878 118.568 115.700 -0.016 0.000 2.556 158 S HA 0.154 4.624 4.470 -0.000 0.000 0.216 158 S C 1.247 175.848 174.600 0.002 0.000 0.970 158 S CA -0.079 58.117 58.200 -0.007 0.000 0.912 158 S CB 0.162 63.372 63.200 0.017 0.000 0.790 158 S HN 0.727 nan 8.310 nan 0.000 0.504 159 K N 1.923 122.326 120.400 0.006 0.000 2.325 159 K HA 0.226 4.546 4.320 -0.000 0.000 0.203 159 K C -0.384 176.222 176.600 0.010 0.000 1.128 159 K CA 0.474 56.766 56.287 0.009 0.000 0.931 159 K CB 0.246 32.753 32.500 0.012 0.000 1.125 159 K HN 0.007 nan 8.250 nan 0.000 0.487 160 N N 2.382 121.089 118.700 0.012 0.000 2.521 160 N HA 0.175 4.915 4.740 -0.000 0.000 0.236 160 N C -0.900 174.615 175.510 0.008 0.000 1.067 160 N CA 0.060 53.117 53.050 0.012 0.000 0.939 160 N CB 0.636 39.130 38.487 0.013 0.000 1.201 160 N HN 0.169 nan 8.380 nan 0.000 0.511 161 L N 1.142 122.371 121.223 0.010 0.000 2.344 161 L HA 0.462 4.802 4.340 -0.000 0.000 0.272 161 L C 0.682 177.557 176.870 0.007 0.000 1.035 161 L CA -0.688 54.153 54.840 0.002 0.000 0.807 161 L CB 1.223 43.285 42.059 0.005 0.000 1.237 161 L HN 0.361 nan 8.230 nan 0.000 0.442 162 D N -1.888 118.514 120.400 0.003 0.000 2.530 162 D HA 0.098 4.738 4.640 -0.000 0.000 0.253 162 D C -0.190 176.156 176.300 0.076 0.000 1.338 162 D CA -0.073 53.934 54.000 0.012 0.000 0.806 162 D CB 0.146 40.937 40.800 -0.016 0.000 1.160 162 D HN 0.470 nan 8.370 nan 0.000 0.514 163 H N -0.065 118.954 119.070 -0.085 0.000 2.856 163 H HA 0.655 5.211 4.556 -0.000 0.000 0.355 163 H C -0.763 174.509 175.328 -0.094 0.000 1.079 163 H CA -0.582 55.408 56.048 -0.097 0.000 1.240 163 H CB 2.046 31.687 29.762 -0.202 0.000 1.701 163 H HN 0.050 nan 8.280 nan 0.000 0.527 164 G N 3.431 112.064 108.800 -0.279 0.000 2.335 164 G HA2 0.563 4.523 3.960 -0.000 0.000 0.316 164 G HA3 0.563 4.523 3.960 -0.000 0.000 0.316 164 G C -0.652 173.931 174.900 -0.528 0.000 1.129 164 G CA 0.029 44.959 45.100 -0.283 0.000 0.899 164 G HN 0.675 nan 8.290 nan 0.000 0.448 165 V N 0.452 120.125 119.914 -0.401 0.000 3.084 165 V HA 0.852 4.972 4.120 -0.000 0.000 0.311 165 V C -1.084 174.921 176.094 -0.148 0.000 1.311 165 V CA -1.361 60.729 62.300 -0.349 0.000 1.062 165 V CB 1.671 33.257 31.823 -0.394 0.000 1.113 165 V HN 0.682 nan 8.190 nan 0.000 0.468 166 L N 0.595 121.765 121.223 -0.089 0.000 2.376 166 L HA 0.755 5.095 4.340 -0.000 0.000 0.275 166 L C -0.763 176.154 176.870 0.079 0.000 0.987 166 L CA -0.334 54.512 54.840 0.011 0.000 0.828 166 L CB 1.801 43.880 42.059 0.035 0.000 1.249 166 L HN 0.612 nan 8.230 nan 0.000 0.409 167 V N 6.095 126.072 119.914 0.105 0.000 2.408 167 V HA 0.163 4.283 4.120 -0.000 0.000 0.267 167 V C 0.885 177.143 176.094 0.274 0.000 1.047 167 V CA 0.112 62.527 62.300 0.192 0.000 0.937 167 V CB 1.238 33.137 31.823 0.127 0.000 0.999 167 V HN 0.683 nan 8.190 nan 0.000 0.472 168 V N 2.247 122.360 119.914 0.332 0.000 3.542 168 V HA 0.817 4.937 4.120 -0.000 0.000 0.296 168 V C 0.678 176.983 176.094 0.351 0.000 1.364 168 V CA 0.698 63.224 62.300 0.376 0.000 1.118 168 V CB -0.326 31.712 31.823 0.358 0.000 0.972 168 V HN 1.011 nan 8.190 nan 0.000 0.430 169 G N -0.046 108.950 108.800 0.327 0.000 2.333 169 G HA2 0.476 4.436 3.960 -0.000 0.000 0.288 169 G HA3 0.476 4.436 3.960 -0.000 0.000 0.288 169 G C -1.510 173.561 174.900 0.285 0.000 1.286 169 G CA -0.085 45.087 45.100 0.121 0.000 0.865 169 G HN 1.171 nan 8.290 nan 0.000 0.506 170 Y N -2.411 117.910 120.300 0.035 0.000 2.713 170 Y HA 0.888 5.438 4.550 -0.000 0.000 0.335 170 Y C 0.298 175.963 175.900 -0.393 0.000 1.222 170 Y CA -0.404 57.607 58.100 -0.149 0.000 1.061 170 Y CB 1.071 39.377 38.460 -0.256 0.000 1.314 170 Y HN 2.026 nan 8.280 nan 0.000 0.453 171 G N 0.450 108.929 108.800 -0.534 0.000 2.435 171 G HA2 0.548 4.507 3.960 -0.000 0.000 0.228 171 G HA3 0.548 4.507 3.960 -0.000 0.000 0.228 171 G C -1.972 172.479 174.900 -0.749 0.000 1.198 171 G CA -0.232 44.493 45.100 -0.625 0.000 0.948 171 G HN 1.392 nan 8.290 nan 0.000 0.487 172 F N -1.096 118.523 119.950 -0.552 0.000 2.719 172 F HA 0.825 5.352 4.527 -0.000 0.000 0.309 172 F C -0.914 174.987 175.800 0.169 0.000 1.138 172 F CA -1.277 56.622 58.000 -0.167 0.000 0.943 172 F CB 1.003 39.929 39.000 -0.123 0.000 1.304 172 F HN 0.556 nan 8.300 nan 0.000 0.445 173 E N 0.898 121.359 120.200 0.434 0.000 2.239 173 E HA 0.632 4.982 4.350 -0.000 0.000 0.261 173 E C 0.256 177.041 176.600 0.308 0.000 1.016 173 E CA -0.462 56.104 56.400 0.276 0.000 0.882 173 E CB 1.482 31.305 29.700 0.206 0.000 1.190 173 E HN 1.229 nan 8.360 nan 0.000 0.415 174 G N 0.198 109.109 108.800 0.184 0.000 2.645 174 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.239 174 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.239 174 G C 0.402 175.439 174.900 0.228 0.000 1.331 174 G CA -0.057 45.140 45.100 0.162 0.000 0.890 174 G HN 0.643 nan 8.290 nan 0.000 0.572 175 A N -0.537 122.378 122.820 0.158 0.000 2.169 175 A HA 0.372 4.692 4.320 -0.000 0.000 0.210 175 A C 1.003 178.638 177.584 0.086 0.000 1.168 175 A CA 0.894 53.023 52.037 0.152 0.000 0.813 175 A CB -0.092 18.951 19.000 0.071 0.000 0.861 175 A HN 0.647 nan 8.150 nan 0.000 0.481 176 N N 0.878 119.572 118.700 -0.010 0.000 2.401 176 N HA 0.187 4.927 4.740 -0.000 0.000 0.255 176 N C 0.402 175.532 175.510 -0.634 0.000 1.110 176 N CA -0.273 52.656 53.050 -0.202 0.000 0.949 176 N CB 0.994 39.398 38.487 -0.138 0.000 1.110 176 N HN 0.170 nan 8.380 nan 0.000 0.490 177 S N 1.164 116.316 115.700 -0.914 0.000 2.442 177 S HA -0.093 4.377 4.470 -0.000 0.000 0.236 177 S C 0.636 174.644 174.600 -0.987 0.000 1.007 177 S CA 0.801 57.971 58.200 -1.717 0.000 0.965 177 S CB 0.109 62.838 63.200 -0.786 0.000 0.773 177 S HN 0.601 nan 8.310 nan 0.000 0.504 178 D N 1.046 121.128 120.400 -0.530 0.000 2.368 178 D HA 0.221 4.861 4.640 -0.000 0.000 0.218 178 D C 0.025 176.190 176.300 -0.225 0.000 1.112 178 D CA 0.117 53.932 54.000 -0.308 0.000 0.834 178 D CB 0.171 40.848 40.800 -0.206 0.000 0.953 178 D HN 0.290 nan 8.370 nan 0.000 0.505 179 N N -0.238 118.319 118.700 -0.238 0.000 2.284 179 N HA 0.052 4.792 4.740 -0.000 0.000 0.289 179 N C -0.577 174.925 175.510 -0.014 0.000 1.179 179 N CA -0.302 52.682 53.050 -0.110 0.000 0.774 179 N CB 2.084 40.519 38.487 -0.088 0.000 1.548 179 N HN -0.292 nan 8.380 nan 0.000 0.473 180 S N 0.317 116.031 115.700 0.023 0.000 3.706 180 S HA -0.164 4.306 4.470 -0.000 0.000 0.363 180 S C -0.250 174.467 174.600 0.196 0.000 0.999 180 S CA 0.802 59.067 58.200 0.110 0.000 1.143 180 S CB -1.123 62.166 63.200 0.148 0.000 0.902 180 S HN 0.516 nan 8.310 nan 0.000 0.476 181 K N 0.678 121.130 120.400 0.086 0.000 2.154 181 K HA 0.563 4.883 4.320 -0.000 0.000 0.264 181 K C 0.004 176.631 176.600 0.045 0.000 1.008 181 K CA -0.325 55.964 56.287 0.002 0.000 0.937 181 K CB 0.530 32.951 32.500 -0.132 0.000 1.002 181 K HN 0.482 nan 8.250 nan 0.000 0.469 182 Y N -2.099 118.171 120.300 -0.050 0.000 2.638 182 Y HA 0.465 5.015 4.550 -0.000 0.000 0.335 182 Y C -1.894 173.966 175.900 -0.067 0.000 1.155 182 Y CA -1.740 56.347 58.100 -0.021 0.000 1.046 182 Y CB 0.560 39.087 38.460 0.112 0.000 1.303 182 Y HN 0.511 nan 8.280 nan 0.000 0.460 183 W N 2.760 124.327 121.300 0.445 0.000 2.469 183 W HA 0.608 5.268 4.660 -0.000 0.000 0.320 183 W C -0.944 175.849 176.519 0.456 0.000 1.086 183 W CA -0.823 56.743 57.345 0.370 0.000 1.211 183 W CB 1.810 31.433 29.460 0.273 0.000 1.298 183 W HN 0.519 nan 8.180 nan 0.000 0.525 184 L N 5.140 126.749 121.223 0.642 0.000 2.261 184 L HA 0.506 4.846 4.340 -0.000 0.000 0.289 184 L C -0.669 176.465 176.870 0.439 0.000 1.059 184 L CA -0.366 54.769 54.840 0.491 0.000 0.816 184 L CB 0.244 42.524 42.059 0.367 0.000 1.191 184 L HN 0.189 nan 8.230 nan 0.000 0.431 185 V N 5.513 125.663 119.914 0.395 0.000 2.495 185 V HA 0.409 4.529 4.120 -0.000 0.000 0.298 185 V C 0.004 176.220 176.094 0.204 0.000 1.031 185 V CA -0.928 61.540 62.300 0.279 0.000 0.871 185 V CB 1.635 33.572 31.823 0.189 0.000 0.988 185 V HN 0.676 nan 8.190 nan 0.000 0.432 186 K N 3.852 124.267 120.400 0.025 0.000 2.248 186 K HA 0.338 4.658 4.320 -0.000 0.000 0.281 186 K C -0.295 176.113 176.600 -0.320 0.000 1.054 186 K CA -0.383 55.652 56.287 -0.419 0.000 0.903 186 K CB 0.724 33.060 32.500 -0.274 0.000 1.077 186 K HN 0.720 nan 8.250 nan 0.000 0.474 187 N N 0.698 119.169 118.700 -0.382 0.000 2.530 187 N HA 0.210 4.950 4.740 -0.000 0.000 0.283 187 N C -0.741 174.519 175.510 -0.416 0.000 1.238 187 N CA -0.510 52.272 53.050 -0.446 0.000 0.971 187 N CB 1.413 39.501 38.487 -0.665 0.000 1.195 187 N HN 0.517 nan 8.380 nan 0.000 0.583 188 S N -0.386 115.021 115.700 -0.488 0.000 2.668 188 S HA 0.289 4.759 4.470 -0.000 0.000 0.244 188 S C -0.625 173.859 174.600 -0.194 0.000 1.140 188 S CA -0.672 57.277 58.200 -0.418 0.000 1.134 188 S CB -0.549 62.301 63.200 -0.584 0.000 0.954 188 S HN 0.532 nan 8.310 nan 0.000 0.490 189 W N 2.062 123.147 121.300 -0.357 0.000 2.771 189 W HA 0.625 5.285 4.660 -0.000 0.000 0.412 189 W C 1.039 177.475 176.519 -0.137 0.000 0.965 189 W CA -0.591 56.565 57.345 -0.315 0.000 2.045 189 W CB -0.320 28.833 29.460 -0.511 0.000 1.176 189 W HN 0.757 nan 8.180 nan 0.000 0.634 190 G N 1.870 110.708 108.800 0.064 0.000 2.712 190 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.686 190 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.686 190 G C -1.217 173.765 174.900 0.135 0.000 1.321 190 G CA -0.510 44.635 45.100 0.074 0.000 0.813 190 G HN -0.109 nan 8.290 nan 0.000 0.599 191 P HA -0.028 nan 4.420 nan 0.000 0.226 191 P C 1.331 178.705 177.300 0.124 0.000 1.153 191 P CA 1.605 64.777 63.100 0.121 0.000 0.777 191 P CB 0.181 31.937 31.700 0.094 0.000 0.794 192 E N -0.805 119.469 120.200 0.124 0.000 2.435 192 E HA -0.118 4.232 4.350 -0.000 0.000 0.195 192 E C 0.500 177.172 176.600 0.119 0.000 1.029 192 E CA -0.076 56.380 56.400 0.093 0.000 0.865 192 E CB -0.832 28.911 29.700 0.072 0.000 0.833 192 E HN 0.321 nan 8.360 nan 0.000 0.510 193 W N 2.073 123.392 121.300 0.033 0.000 2.313 193 W HA 0.426 5.086 4.660 -0.000 0.000 0.328 193 W C 1.120 177.662 176.519 0.039 0.000 1.197 193 W CA 1.307 58.681 57.345 0.048 0.000 1.235 193 W CB 0.862 30.407 29.460 0.142 0.000 1.158 193 W HN 0.334 nan 8.180 nan 0.000 0.578 194 G N 1.982 109.985 108.800 -1.329 0.000 2.614 194 G HA2 -0.343 3.617 3.960 -0.000 0.000 0.303 194 G HA3 -0.343 3.617 3.960 -0.000 0.000 0.303 194 G C -0.114 174.512 174.900 -0.457 0.000 1.270 194 G CA 0.329 44.723 45.100 -1.177 0.000 0.988 194 G HN 1.099 nan 8.290 nan 0.000 0.551 195 S N 1.631 117.223 115.700 -0.181 0.000 2.695 195 S HA 0.436 4.906 4.470 -0.000 0.000 0.275 195 S C 0.880 175.537 174.600 0.094 0.000 1.203 195 S CA 0.634 58.804 58.200 -0.050 0.000 1.061 195 S CB -0.966 62.242 63.200 0.013 0.000 1.152 195 S HN 0.931 nan 8.310 nan 0.000 0.495 196 N N 2.947 121.687 118.700 0.066 0.000 2.725 196 N HA -0.210 4.530 4.740 -0.000 0.000 0.249 196 N C 0.834 176.498 175.510 0.256 0.000 1.103 196 N CA 1.320 54.456 53.050 0.143 0.000 0.707 196 N CB -1.513 37.054 38.487 0.134 0.000 1.043 196 N HN 1.123 nan 8.380 nan 0.000 0.553 197 G N -2.451 106.488 108.800 0.231 0.000 2.194 197 G HA2 -0.335 3.625 3.960 -0.000 0.000 0.236 197 G HA3 -0.335 3.625 3.960 -0.000 0.000 0.236 197 G C -0.133 174.845 174.900 0.131 0.000 0.987 197 G CA 0.468 45.702 45.100 0.224 0.000 0.635 197 G HN 0.425 nan 8.290 nan 0.000 0.520 198 Y N -0.987 119.429 120.300 0.194 0.000 2.568 198 Y HA 0.771 5.321 4.550 -0.000 0.000 0.327 198 Y C 0.387 176.391 175.900 0.173 0.000 1.163 198 Y CA -0.570 57.639 58.100 0.182 0.000 1.219 198 Y CB 2.217 40.744 38.460 0.111 0.000 1.308 198 Y HN 0.428 nan 8.280 nan 0.000 0.503 199 V N 1.586 121.660 119.914 0.267 0.000 2.851 199 V HA 0.462 4.582 4.120 -0.000 0.000 0.307 199 V C -1.692 174.409 176.094 0.013 0.000 1.129 199 V CA -1.149 61.100 62.300 -0.086 0.000 0.932 199 V CB 1.987 33.581 31.823 -0.381 0.000 1.024 199 V HN 0.730 nan 8.190 nan 0.000 0.426 200 K N 6.916 127.285 120.400 -0.051 0.000 2.253 200 K HA 0.578 4.898 4.320 -0.000 0.000 0.277 200 K C -0.942 175.781 176.600 0.205 0.000 1.053 200 K CA -0.593 55.727 56.287 0.054 0.000 0.892 200 K CB 1.315 33.635 32.500 -0.298 0.000 1.102 200 K HN 0.449 nan 8.250 nan 0.000 0.469 201 I N 2.624 123.431 120.570 0.394 0.000 2.359 201 I HA 0.180 4.350 4.170 -0.000 0.000 0.294 201 I C 0.718 177.162 176.117 0.544 0.000 0.987 201 I CA -1.170 60.438 61.300 0.513 0.000 1.225 201 I CB 1.038 39.354 38.000 0.526 0.000 1.366 201 I HN 0.668 nan 8.210 nan 0.000 0.466 202 A N 6.685 129.798 122.820 0.488 0.000 2.580 202 A HA 0.001 4.321 4.320 -0.000 0.000 0.244 202 A C 0.450 178.256 177.584 0.370 0.000 1.045 202 A CA 0.358 52.611 52.037 0.360 0.000 0.761 202 A CB -0.209 18.960 19.000 0.281 0.000 0.962 202 A HN 0.747 nan 8.150 nan 0.000 0.512 203 K N 2.228 122.714 120.400 0.144 0.000 2.164 203 K HA 0.363 4.683 4.320 -0.000 0.000 0.258 203 K C -0.716 175.874 176.600 -0.016 0.000 0.951 203 K CA -0.477 55.759 56.287 -0.086 0.000 0.844 203 K CB 0.677 32.703 32.500 -0.789 0.000 1.099 203 K HN 0.707 nan 8.250 nan 0.000 0.435 204 D N 2.483 122.932 120.400 0.083 0.000 2.800 204 D HA -0.131 4.509 4.640 -0.000 0.000 0.232 204 D C -0.796 175.557 176.300 0.087 0.000 1.137 204 D CA 0.812 54.852 54.000 0.066 0.000 0.718 204 D CB -0.274 40.500 40.800 -0.044 0.000 1.084 204 D HN 0.525 nan 8.370 nan 0.000 0.432 205 K N 0.655 121.155 120.400 0.166 0.000 3.205 205 K HA 0.157 4.477 4.320 -0.000 0.000 0.202 205 K C 0.364 177.102 176.600 0.230 0.000 1.160 205 K CA -0.713 55.679 56.287 0.175 0.000 0.995 205 K CB 0.069 32.694 32.500 0.209 0.000 1.041 205 K HN 0.164 nan 8.250 nan 0.000 0.507 206 N N 2.292 121.098 118.700 0.178 0.000 2.746 206 N HA -0.240 4.500 4.740 -0.000 0.000 0.250 206 N C -0.619 175.004 175.510 0.187 0.000 1.055 206 N CA 0.863 54.010 53.050 0.163 0.000 0.699 206 N CB -1.448 37.128 38.487 0.148 0.000 0.919 206 N HN 0.554 nan 8.380 nan 0.000 0.548 207 N N -0.152 118.676 118.700 0.214 0.000 2.696 207 N HA -0.292 4.448 4.740 -0.000 0.000 0.256 207 N C -0.862 174.771 175.510 0.205 0.000 1.031 207 N CA 1.230 54.401 53.050 0.203 0.000 0.730 207 N CB -1.270 37.290 38.487 0.122 0.000 0.894 207 N HN 0.675 nan 8.380 nan 0.000 0.544 208 H N 0.942 120.115 119.070 0.172 0.000 3.070 208 H HA 0.132 4.688 4.556 -0.000 0.000 0.313 208 H C 1.148 176.529 175.328 0.088 0.000 0.997 208 H CA 1.341 57.458 56.048 0.115 0.000 1.438 208 H CB 0.008 29.874 29.762 0.173 0.000 1.455 208 H HN 0.486 nan 8.280 nan 0.000 0.575 209 c N 3.126 121.495 118.600 -0.384 0.000 4.326 209 c HA -0.172 4.398 4.570 -0.000 0.000 0.284 209 c C 1.687 175.721 174.090 -0.093 0.000 1.419 209 c CA 1.157 57.333 56.329 -0.255 0.000 1.920 209 c CB -2.324 40.062 42.510 -0.208 0.000 1.306 209 c HN 1.426 nan 8.230 nan 0.000 0.786 210 G N -0.544 108.230 108.800 -0.044 0.000 2.179 210 G HA2 -0.320 3.640 3.960 -0.000 0.000 0.257 210 G HA3 -0.320 3.640 3.960 -0.000 0.000 0.257 210 G C 0.517 175.392 174.900 -0.042 0.000 1.010 210 G CA 0.530 45.616 45.100 -0.023 0.000 0.736 210 G HN 0.996 nan 8.290 nan 0.000 0.513 211 I N 0.446 120.988 120.570 -0.046 0.000 2.315 211 I HA 0.023 4.193 4.170 -0.000 0.000 0.251 211 I C 2.467 178.465 176.117 -0.198 0.000 1.125 211 I CA 2.778 63.995 61.300 -0.138 0.000 1.392 211 I CB -0.000 37.882 38.000 -0.196 0.000 1.065 211 I HN 0.597 nan 8.210 nan 0.000 0.424 212 A N -1.864 120.879 122.820 -0.128 0.000 2.423 212 A HA 0.189 4.509 4.320 -0.000 0.000 0.246 212 A C 1.886 179.446 177.584 -0.040 0.000 1.278 212 A CA 0.506 52.478 52.037 -0.108 0.000 0.903 212 A CB -0.662 18.304 19.000 -0.056 0.000 0.997 212 A HN 0.358 nan 8.150 nan 0.000 0.510 213 T N 0.008 114.543 114.554 -0.031 0.000 2.896 213 T HA 0.221 4.571 4.350 -0.000 0.000 0.263 213 T C 1.107 175.800 174.700 -0.011 0.000 1.050 213 T CA 1.439 63.532 62.100 -0.012 0.000 1.140 213 T CB 0.046 68.910 68.868 -0.008 0.000 0.877 213 T HN 0.589 nan 8.240 nan 0.000 0.457 214 A N 0.906 123.715 122.820 -0.018 0.000 3.355 214 A HA 0.774 5.094 4.320 -0.000 0.000 0.290 214 A C 0.023 177.606 177.584 -0.002 0.000 0.973 214 A CA -0.652 51.380 52.037 -0.008 0.000 0.933 214 A CB 0.071 19.069 19.000 -0.004 0.000 1.138 214 A HN 0.386 nan 8.150 nan 0.000 0.490 215 A N 0.938 123.761 122.820 0.006 0.000 2.303 215 A HA 0.905 5.225 4.320 -0.000 0.000 0.317 215 A C 0.365 178.001 177.584 0.087 0.000 1.149 215 A CA 0.245 52.300 52.037 0.029 0.000 0.822 215 A CB 0.628 19.626 19.000 -0.004 0.000 1.131 215 A HN 1.788 nan 8.150 nan 0.000 0.493 216 S N -0.045 115.743 115.700 0.146 0.000 2.587 216 S HA 0.764 5.234 4.470 -0.000 0.000 0.269 216 S C -1.126 173.633 174.600 0.265 0.000 1.154 216 S CA -0.613 57.696 58.200 0.181 0.000 0.824 216 S CB 0.926 64.247 63.200 0.202 0.000 1.118 216 S HN 1.761 nan 8.310 nan 0.000 0.462 217 Y N -1.577 118.763 120.300 0.066 0.000 2.504 217 Y HA 0.858 5.408 4.550 -0.000 0.000 0.344 217 Y C -3.342 172.333 175.900 -0.376 0.000 1.023 217 Y CA -2.666 55.349 58.100 -0.142 0.000 1.020 217 Y CB 1.305 39.724 38.460 -0.068 0.000 1.282 217 Y HN 0.564 nan 8.280 nan 0.000 0.454 218 P HA 0.127 nan 4.420 nan 0.000 0.275 218 P C -1.060 176.170 177.300 -0.116 0.000 1.228 218 P CA -0.219 62.502 63.100 -0.630 0.000 0.786 218 P CB 1.046 32.230 31.700 -0.859 0.000 0.927 219 N N 1.677 120.332 118.700 -0.074 0.000 2.439 219 N HA 0.230 4.970 4.740 -0.000 0.000 0.249 219 N C 0.251 175.755 175.510 -0.009 0.000 1.003 219 N CA -0.380 52.672 53.050 0.003 0.000 0.942 219 N CB 0.814 39.282 38.487 -0.031 0.000 1.115 219 N HN 0.233 nan 8.380 nan 0.000 0.505 220 V N 0.000 119.914 119.914 -0.000 0.000 2.409 220 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 220 V CA 0.000 62.294 62.300 -0.011 0.000 1.235 220 V CB 0.000 31.811 31.823 -0.019 0.000 1.184 220 V HN 0.000 nan 8.190 nan 0.000 0.556