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 2q86_1_C DATA FIRST_RESID 0 DATA SEQUENCE KTQVEQSPQS LVVRQGENCV LQcNYSVTPD NHLRWYKQDT GKGLVLLTVL DATA SEQUENCE VDQKDKTSNG RYSATLDKDA KHSTLHITAT LLDDTATYFc VVGDRGSALF DATA SEQUENCE GSGTQLIVIP YIQNPEPAVY QLKDPRSQDS TLCLFTDFDS QINVPKTMES DATA SEQUENCE GTFITDKCVL DMKXXXSKSN GAIAWSNQTS FTCQDIFKET NAT 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 0 K HA 0.000 nan 4.320 nan 0.000 0.191 0 K C 0.000 176.617 176.600 0.028 0.000 0.988 0 K CA 0.000 56.300 56.287 0.022 0.000 0.838 0 K CB 0.000 32.513 32.500 0.022 0.000 1.064 1 T N 2.602 117.176 114.554 0.033 0.000 2.946 1 T HA 0.033 4.382 4.350 -0.002 0.000 0.311 1 T C 0.366 175.094 174.700 0.048 0.000 1.063 1 T CA 0.602 62.727 62.100 0.041 0.000 1.139 1 T CB 0.494 69.391 68.868 0.048 0.000 0.994 1 T HN 0.590 nan 8.240 nan 0.000 0.547 2 Q N 2.058 121.890 119.800 0.054 0.000 2.247 2 Q HA 0.260 4.599 4.340 -0.002 0.000 0.204 2 Q C -0.560 175.502 176.000 0.103 0.000 0.872 2 Q CA -0.051 55.796 55.803 0.073 0.000 0.951 2 Q CB 0.870 29.650 28.738 0.070 0.000 1.099 2 Q HN 0.409 nan 8.270 nan 0.000 0.501 3 V N 1.127 121.091 119.914 0.082 0.000 2.569 3 V HA 0.323 4.442 4.120 -0.002 0.000 0.301 3 V C -0.729 175.407 176.094 0.070 0.000 1.044 3 V CA -0.724 61.626 62.300 0.084 0.000 0.874 3 V CB 2.082 33.919 31.823 0.023 0.000 1.002 3 V HN 0.095 nan 8.190 nan 0.000 0.424 4 E N 3.303 123.544 120.200 0.068 0.000 2.266 4 E HA 0.649 4.998 4.350 -0.002 0.000 0.268 4 E C -1.238 175.391 176.600 0.049 0.000 0.879 4 E CA -0.796 55.639 56.400 0.058 0.000 0.762 4 E CB 2.917 32.649 29.700 0.054 0.000 1.199 4 E HN 0.651 nan 8.360 nan 0.000 0.422 5 Q N 0.891 120.726 119.800 0.059 0.000 2.387 5 Q HA 0.624 4.963 4.340 -0.002 0.000 0.273 5 Q C -1.167 174.876 176.000 0.071 0.000 1.089 5 Q CA -0.783 55.063 55.803 0.072 0.000 0.824 5 Q CB 2.626 31.418 28.738 0.090 0.000 1.367 5 Q HN 0.354 nan 8.270 nan 0.000 0.443 6 S N 1.052 116.799 115.700 0.078 0.000 2.541 6 S HA 0.627 5.096 4.470 -0.002 0.000 0.271 6 S C -2.738 171.891 174.600 0.049 0.000 1.133 6 S CA -1.471 56.764 58.200 0.057 0.000 0.876 6 S CB 1.401 64.631 63.200 0.049 0.000 1.105 6 S HN 0.243 nan 8.310 nan 0.000 0.470 7 P HA 0.201 nan 4.420 nan 0.000 0.272 7 P C 0.284 177.605 177.300 0.036 0.000 1.230 7 P CA -0.163 62.952 63.100 0.025 0.000 0.788 7 P CB 0.395 32.101 31.700 0.009 0.000 0.949 8 Q N 1.004 120.825 119.800 0.035 0.000 2.119 8 Q HA -0.055 4.284 4.340 -0.002 0.000 0.201 8 Q C -0.096 175.923 176.000 0.031 0.000 0.972 8 Q CA 1.172 56.997 55.803 0.037 0.000 0.847 8 Q CB 0.101 28.860 28.738 0.035 0.000 0.903 8 Q HN 0.617 nan 8.270 nan 0.000 0.433 9 S N -1.064 114.652 115.700 0.027 0.000 2.550 9 S HA 0.625 5.094 4.470 -0.002 0.000 0.270 9 S C -1.418 173.193 174.600 0.018 0.000 1.145 9 S CA -1.080 57.135 58.200 0.025 0.000 0.852 9 S CB 1.995 65.211 63.200 0.026 0.000 1.119 9 S HN 0.195 nan 8.310 nan 0.000 0.465 10 L N 1.160 122.393 121.223 0.016 0.000 2.513 10 L HA 0.771 5.110 4.340 -0.002 0.000 0.261 10 L C -1.962 174.912 176.870 0.007 0.000 0.945 10 L CA -0.345 54.498 54.840 0.006 0.000 0.848 10 L CB 2.142 44.195 42.059 -0.009 0.000 1.334 10 L HN 0.738 nan 8.230 nan 0.000 0.407 11 V N 5.376 125.291 119.914 0.002 0.000 2.376 11 V HA 0.698 4.817 4.120 -0.002 0.000 0.287 11 V C -0.355 175.728 176.094 -0.018 0.000 1.015 11 V CA -0.435 61.863 62.300 -0.003 0.000 0.834 11 V CB 1.621 33.445 31.823 0.001 0.000 1.001 11 V HN 0.653 nan 8.190 nan 0.000 0.428 12 V N 2.648 122.546 119.914 -0.027 0.000 2.864 12 V HA 0.692 4.811 4.120 -0.002 0.000 0.314 12 V C -0.124 175.927 176.094 -0.072 0.000 1.073 12 V CA -1.224 61.053 62.300 -0.038 0.000 0.956 12 V CB 1.962 33.769 31.823 -0.026 0.000 1.023 12 V HN 0.756 nan 8.190 nan 0.000 0.435 13 R N 1.812 122.253 120.500 -0.099 0.000 2.438 13 R HA 0.278 4.617 4.340 -0.002 0.000 0.287 13 R C 0.151 176.407 176.300 -0.074 0.000 1.077 13 R CA -0.401 55.569 56.100 -0.217 0.000 1.034 13 R CB 0.782 30.829 30.300 -0.422 0.000 0.993 13 R HN 0.904 nan 8.270 nan 0.000 0.459 14 Q N 0.936 120.690 119.800 -0.077 0.000 2.304 14 Q HA -0.092 4.247 4.340 -0.002 0.000 0.315 14 Q C 0.651 176.734 176.000 0.140 0.000 1.075 14 Q CA 1.607 57.431 55.803 0.036 0.000 0.988 14 Q CB 0.358 29.121 28.738 0.042 0.000 1.146 14 Q HN 0.936 nan 8.270 nan 0.000 0.383 15 G N 3.108 111.956 108.800 0.081 0.000 2.234 15 G HA2 -0.188 3.771 3.960 -0.002 0.000 0.235 15 G HA3 -0.188 3.771 3.960 -0.002 0.000 0.235 15 G C -0.083 174.851 174.900 0.057 0.000 0.997 15 G CA 0.055 45.198 45.100 0.073 0.000 0.623 15 G HN 0.618 nan 8.290 nan 0.000 0.514 16 E N 1.179 121.418 120.200 0.064 0.000 2.374 16 E HA 0.302 4.651 4.350 -0.002 0.000 0.260 16 E C 0.201 176.806 176.600 0.009 0.000 1.101 16 E CA -0.381 56.043 56.400 0.041 0.000 0.907 16 E CB 0.403 30.128 29.700 0.041 0.000 1.014 16 E HN 0.384 nan 8.360 nan 0.000 0.427 17 N N 0.275 118.977 118.700 0.004 0.000 2.515 17 N HA 0.240 4.979 4.740 -0.002 0.000 0.279 17 N C -0.628 174.868 175.510 -0.023 0.000 1.164 17 N CA -0.209 52.836 53.050 -0.008 0.000 0.982 17 N CB 0.898 39.391 38.487 0.010 0.000 1.170 17 N HN 0.281 nan 8.380 nan 0.000 0.474 18 C N 0.580 119.848 119.300 -0.053 0.000 2.563 18 C HA 0.588 5.047 4.460 -0.002 0.000 0.314 18 C C -0.199 174.699 174.990 -0.154 0.000 1.199 18 C CA -0.706 58.252 59.018 -0.100 0.000 1.564 18 C CB 1.488 29.136 27.740 -0.154 0.000 2.173 18 C HN 0.384 nan 8.230 nan 0.000 0.485 19 V N 4.135 123.932 119.914 -0.195 0.000 2.448 19 V HA 0.527 4.646 4.120 -0.002 0.000 0.295 19 V C -0.324 175.600 176.094 -0.283 0.000 1.025 19 V CA -0.323 61.760 62.300 -0.361 0.000 0.859 19 V CB 1.279 32.885 31.823 -0.362 0.000 0.988 19 V HN 0.674 nan 8.190 nan 0.000 0.431 20 L N 4.110 125.117 121.223 -0.360 0.000 2.331 20 L HA 0.703 5.041 4.340 -0.002 0.000 0.275 20 L C -0.271 176.526 176.870 -0.123 0.000 1.022 20 L CA -0.487 54.220 54.840 -0.221 0.000 0.812 20 L CB 1.822 43.713 42.059 -0.280 0.000 1.257 20 L HN 0.573 nan 8.230 nan 0.000 0.435 21 Q N 1.851 121.696 119.800 0.075 0.000 2.413 21 Q HA 0.523 4.862 4.340 -0.002 0.000 0.276 21 Q C -1.811 174.298 176.000 0.182 0.000 1.099 21 Q CA -0.379 55.478 55.803 0.090 0.000 0.814 21 Q CB 2.893 31.650 28.738 0.033 0.000 1.379 21 Q HN 0.804 nan 8.270 nan 0.000 0.436 22 c N 4.396 123.024 118.600 0.047 0.000 2.880 22 c HA 0.776 5.345 4.570 -0.002 0.000 0.320 22 c C -1.649 172.371 174.090 -0.116 0.000 1.176 22 c CA -0.355 55.973 56.329 -0.002 0.000 1.390 22 c CB 1.456 43.918 42.510 -0.080 0.000 1.846 22 c HN 1.007 nan 8.230 nan 0.000 0.478 23 N N 2.516 121.211 118.700 -0.009 0.000 2.494 23 N HA 0.684 5.423 4.740 -0.002 0.000 0.270 23 N C -1.581 173.996 175.510 0.112 0.000 1.285 23 N CA -0.353 52.705 53.050 0.013 0.000 0.812 23 N CB 2.029 40.511 38.487 -0.007 0.000 1.557 23 N HN 0.901 nan 8.380 nan 0.000 0.487 24 Y N -2.560 117.737 120.300 -0.005 0.000 2.670 24 Y HA 0.632 5.181 4.550 -0.002 0.000 0.334 24 Y C 0.012 175.917 175.900 0.009 0.000 1.185 24 Y CA -0.843 57.252 58.100 -0.008 0.000 1.053 24 Y CB 1.119 39.560 38.460 -0.032 0.000 1.298 24 Y HN 0.557 nan 8.280 nan 0.000 0.459 25 S N -0.957 114.854 115.700 0.184 0.000 2.666 25 S HA 0.267 4.736 4.470 -0.002 0.000 0.239 25 S C -0.420 174.284 174.600 0.173 0.000 1.031 25 S CA -0.160 58.096 58.200 0.093 0.000 1.015 25 S CB -0.194 63.038 63.200 0.053 0.000 0.981 25 S HN 0.453 nan 8.310 nan 0.000 0.547 26 V N 3.896 124.001 119.914 0.317 0.000 2.673 26 V HA 0.410 4.529 4.120 -0.002 0.000 0.303 26 V C 0.635 176.846 176.094 0.194 0.000 1.046 26 V CA 0.782 63.200 62.300 0.198 0.000 1.126 26 V CB 0.314 32.181 31.823 0.073 0.000 0.934 26 V HN 0.732 nan 8.190 nan 0.000 0.487 27 T N 3.227 117.841 114.554 0.099 0.000 2.971 27 T HA 0.658 5.007 4.350 -0.002 0.000 0.304 27 T C -2.653 172.069 174.700 0.036 0.000 1.038 27 T CA -1.481 60.665 62.100 0.076 0.000 1.007 27 T CB 1.815 70.723 68.868 0.066 0.000 1.055 27 T HN 0.476 nan 8.240 nan 0.000 0.451 28 P HA 0.437 nan 4.420 nan 0.000 0.274 28 P C -0.811 176.496 177.300 0.011 0.000 1.231 28 P CA -0.367 62.748 63.100 0.024 0.000 0.790 28 P CB 0.437 32.139 31.700 0.004 0.000 0.951 29 D N 0.333 120.754 120.400 0.035 0.000 2.749 29 D HA 0.083 4.722 4.640 -0.002 0.000 0.338 29 D C -0.003 176.312 176.300 0.025 0.000 1.236 29 D CA -0.531 53.467 54.000 -0.002 0.000 0.845 29 D CB -0.605 40.253 40.800 0.098 0.000 1.080 29 D HN -0.034 nan 8.370 nan 0.000 0.497 30 N N 0.438 119.143 118.700 0.009 0.000 2.166 30 N HA -0.088 4.651 4.740 -0.002 0.000 0.186 30 N C 0.019 175.675 175.510 0.242 0.000 1.019 30 N CA 1.002 54.094 53.050 0.069 0.000 0.856 30 N CB -0.151 38.309 38.487 -0.045 0.000 0.993 30 N HN 0.598 nan 8.380 nan 0.000 0.426 31 H N -1.350 117.682 119.070 -0.063 0.000 2.768 31 H HA 0.493 5.048 4.556 -0.002 0.000 0.371 31 H C -1.080 174.166 175.328 -0.136 0.000 1.151 31 H CA -0.920 55.085 56.048 -0.072 0.000 1.165 31 H CB 2.672 32.395 29.762 -0.066 0.000 1.722 31 H HN -0.096 nan 8.280 nan 0.000 0.543 32 L N 2.505 123.711 121.223 -0.028 0.000 2.410 32 L HA 0.542 4.881 4.340 -0.002 0.000 0.270 32 L C -1.144 175.649 176.870 -0.129 0.000 0.983 32 L CA -0.503 54.251 54.840 -0.144 0.000 0.822 32 L CB 1.628 43.598 42.059 -0.148 0.000 1.285 32 L HN 0.574 nan 8.230 nan 0.000 0.409 33 R N 3.125 123.497 120.500 -0.213 0.000 2.750 33 R HA 0.498 4.837 4.340 -0.002 0.000 0.281 33 R C -1.938 174.182 176.300 -0.300 0.000 0.972 33 R CA -0.495 55.483 56.100 -0.204 0.000 0.912 33 R CB 1.928 32.102 30.300 -0.210 0.000 1.187 33 R HN 0.506 nan 8.270 nan 0.000 0.464 34 W N 1.563 122.727 121.300 -0.227 0.000 2.587 34 W HA 0.426 5.084 4.660 -0.002 0.000 0.324 34 W C -0.805 175.561 176.519 -0.255 0.000 1.040 34 W CA -0.215 57.053 57.345 -0.128 0.000 1.222 34 W CB 1.135 30.538 29.460 -0.095 0.000 1.381 34 W HN 0.399 nan 8.180 nan 0.000 0.483 35 Y N 1.760 122.209 120.300 0.249 0.000 2.485 35 Y HA 0.416 4.965 4.550 -0.002 0.000 0.345 35 Y C 0.033 176.033 175.900 0.167 0.000 0.998 35 Y CA -1.448 56.764 58.100 0.185 0.000 1.059 35 Y CB 2.133 40.712 38.460 0.200 0.000 1.234 35 Y HN 0.209 nan 8.280 nan 0.000 0.461 36 K N 2.235 122.743 120.400 0.181 0.000 2.207 36 K HA 0.459 4.778 4.320 -0.002 0.000 0.255 36 K C -1.384 175.218 176.600 0.003 0.000 0.941 36 K CA -0.690 55.496 56.287 -0.168 0.000 0.825 36 K CB 1.466 33.826 32.500 -0.232 0.000 1.119 36 K HN 0.803 nan 8.250 nan 0.000 0.430 37 Q N 3.696 123.453 119.800 -0.071 0.000 2.275 37 Q HA 0.193 4.532 4.340 -0.002 0.000 0.266 37 Q C -1.375 174.613 176.000 -0.021 0.000 1.002 37 Q CA -0.795 55.039 55.803 0.052 0.000 0.761 37 Q CB 1.450 30.333 28.738 0.241 0.000 1.255 37 Q HN 0.657 nan 8.270 nan 0.000 0.446 38 D N 2.242 122.639 120.400 -0.005 0.000 2.357 38 D HA 0.080 4.719 4.640 -0.002 0.000 0.242 38 D C -0.007 176.305 176.300 0.021 0.000 1.153 38 D CA 0.229 54.231 54.000 0.003 0.000 0.918 38 D CB 1.088 41.898 40.800 0.017 0.000 1.181 38 D HN 0.631 nan 8.370 nan 0.000 0.435 39 T N -1.890 112.677 114.554 0.023 0.000 2.934 39 T HA 0.306 4.655 4.350 -0.002 0.000 0.306 39 T C 1.313 176.028 174.700 0.025 0.000 1.042 39 T CA -0.081 62.036 62.100 0.028 0.000 1.145 39 T CB 0.501 69.386 68.868 0.029 0.000 0.982 39 T HN 0.653 nan 8.240 nan 0.000 0.544 40 G N 1.828 110.642 108.800 0.024 0.000 2.269 40 G HA2 -0.320 3.639 3.960 -0.002 0.000 0.277 40 G HA3 -0.320 3.639 3.960 -0.002 0.000 0.277 40 G C -0.043 174.864 174.900 0.012 0.000 1.008 40 G CA 1.084 46.193 45.100 0.015 0.000 0.774 40 G HN 1.112 nan 8.290 nan 0.000 0.511 41 K N -0.772 119.639 120.400 0.019 0.000 2.296 41 K HA 0.727 5.046 4.320 -0.002 0.000 0.243 41 K C 1.068 177.679 176.600 0.018 0.000 1.082 41 K CA -0.223 56.075 56.287 0.019 0.000 0.929 41 K CB 0.778 33.293 32.500 0.024 0.000 1.353 41 K HN 0.301 nan 8.250 nan 0.000 0.536 42 G N 0.253 109.067 108.800 0.023 0.000 2.557 42 G HA2 0.434 4.393 3.960 -0.002 0.000 0.302 42 G HA3 0.434 4.393 3.960 -0.002 0.000 0.302 42 G C -0.951 173.980 174.900 0.052 0.000 1.311 42 G CA -0.952 44.161 45.100 0.021 0.000 1.030 42 G HN 0.417 nan 8.290 nan 0.000 0.509 43 L N 0.240 121.494 121.223 0.051 0.000 2.276 43 L HA 0.393 4.732 4.340 -0.002 0.000 0.286 43 L C -0.477 176.538 176.870 0.242 0.000 1.061 43 L CA -0.690 54.220 54.840 0.117 0.000 0.807 43 L CB 1.684 43.700 42.059 -0.072 0.000 1.177 43 L HN 0.038 nan 8.230 nan 0.000 0.429 44 V N 4.715 124.807 119.914 0.296 0.000 2.357 44 V HA 0.233 4.352 4.120 -0.002 0.000 0.284 44 V C 0.027 176.245 176.094 0.207 0.000 1.018 44 V CA -0.673 61.762 62.300 0.224 0.000 0.841 44 V CB 1.730 33.625 31.823 0.121 0.000 0.991 44 V HN 0.438 nan 8.190 nan 0.000 0.437 45 L N 5.690 126.956 121.223 0.072 0.000 2.410 45 L HA 0.274 4.613 4.340 -0.002 0.000 0.273 45 L C 0.663 177.419 176.870 -0.191 0.000 1.152 45 L CA 0.818 55.466 54.840 -0.321 0.000 0.855 45 L CB 0.436 42.327 42.059 -0.280 0.000 1.129 45 L HN 0.609 nan 8.230 nan 0.000 0.463 46 L N 2.858 123.931 121.223 -0.249 0.000 2.362 46 L HA 0.299 4.638 4.340 -0.002 0.000 0.204 46 L C 0.734 177.518 176.870 -0.143 0.000 1.060 46 L CA 0.378 55.081 54.840 -0.228 0.000 0.827 46 L CB 0.047 41.858 42.059 -0.413 0.000 1.027 46 L HN 0.725 nan 8.230 nan 0.000 0.474 47 T N -0.684 113.802 114.554 -0.113 0.000 2.830 47 T HA 0.527 4.876 4.350 -0.002 0.000 0.322 47 T C -1.770 172.896 174.700 -0.056 0.000 1.501 47 T CA -0.351 61.722 62.100 -0.046 0.000 1.036 47 T CB 1.929 70.802 68.868 0.009 0.000 1.379 47 T HN -0.258 nan 8.240 nan 0.000 0.493 48 V N 4.272 124.151 119.914 -0.058 0.000 2.483 48 V HA 0.592 4.711 4.120 -0.002 0.000 0.297 48 V C -0.639 175.403 176.094 -0.087 0.000 1.027 48 V CA -0.708 61.532 62.300 -0.100 0.000 0.855 48 V CB 1.368 33.102 31.823 -0.149 0.000 0.995 48 V HN 0.731 nan 8.190 nan 0.000 0.424 49 L N 4.676 125.860 121.223 -0.066 0.000 2.322 49 L HA 0.621 4.960 4.340 -0.002 0.000 0.281 49 L C 0.496 177.312 176.870 -0.090 0.000 1.014 49 L CA -0.183 54.637 54.840 -0.033 0.000 0.815 49 L CB 1.982 44.076 42.059 0.059 0.000 1.247 49 L HN 0.470 nan 8.230 nan 0.000 0.421 50 V N -0.989 118.879 119.914 -0.077 0.000 3.350 50 V HA 0.149 4.268 4.120 -0.002 0.000 0.246 50 V C 0.141 176.245 176.094 0.017 0.000 1.363 50 V CA 0.069 62.327 62.300 -0.069 0.000 1.162 50 V CB 0.465 32.199 31.823 -0.148 0.000 0.947 50 V HN 0.661 nan 8.190 nan 0.000 0.454 51 D N 0.323 120.734 120.400 0.019 0.000 2.354 51 D HA 0.205 4.844 4.640 -0.002 0.000 0.247 51 D C 0.902 177.234 176.300 0.054 0.000 1.138 51 D CA -0.176 53.845 54.000 0.036 0.000 0.958 51 D CB 1.478 42.294 40.800 0.026 0.000 1.144 51 D HN -0.006 nan 8.370 nan 0.000 0.458 52 Q N 0.148 119.980 119.800 0.053 0.000 2.133 52 Q HA -0.149 4.190 4.340 -0.002 0.000 0.208 52 Q C -0.345 175.693 176.000 0.064 0.000 0.991 52 Q CA 1.761 57.600 55.803 0.060 0.000 0.867 52 Q CB 0.288 29.054 28.738 0.047 0.000 0.911 52 Q HN 0.161 nan 8.270 nan 0.000 0.417 53 K N 1.015 121.446 120.400 0.052 0.000 2.463 53 K HA 0.358 4.677 4.320 -0.002 0.000 0.255 53 K C -1.379 175.251 176.600 0.049 0.000 0.942 53 K CA -0.522 55.798 56.287 0.054 0.000 0.814 53 K CB 1.818 34.341 32.500 0.039 0.000 1.122 53 K HN 0.002 nan 8.250 nan 0.000 0.425 54 D N 1.693 122.129 120.400 0.060 0.000 2.645 54 D HA 0.463 5.102 4.640 -0.002 0.000 0.228 54 D C -1.229 175.104 176.300 0.055 0.000 1.148 54 D CA -0.397 53.632 54.000 0.048 0.000 0.860 54 D CB 1.631 42.457 40.800 0.044 0.000 1.548 54 D HN 0.263 nan 8.370 nan 0.000 0.460 55 K N 0.702 121.124 120.400 0.037 0.000 2.501 55 K HA 0.619 4.938 4.320 -0.002 0.000 0.252 55 K C -0.941 175.672 176.600 0.022 0.000 0.934 55 K CA -0.824 55.483 56.287 0.034 0.000 0.797 55 K CB 2.256 34.767 32.500 0.017 0.000 1.270 55 K HN 0.486 nan 8.250 nan 0.000 0.431 56 T N -2.113 112.456 114.554 0.024 0.000 2.901 56 T HA 0.647 4.996 4.350 -0.002 0.000 0.293 56 T C -0.811 173.899 174.700 0.016 0.000 1.084 56 T CA -0.894 61.216 62.100 0.017 0.000 1.008 56 T CB 1.836 70.717 68.868 0.020 0.000 1.170 56 T HN 0.388 nan 8.240 nan 0.000 0.509 57 S N 1.005 116.716 115.700 0.019 0.000 2.547 57 S HA 0.661 5.130 4.470 -0.002 0.000 0.281 57 S C -1.640 172.987 174.600 0.045 0.000 1.118 57 S CA -0.717 57.497 58.200 0.024 0.000 0.947 57 S CB 1.207 64.408 63.200 0.002 0.000 1.053 57 S HN 0.953 nan 8.310 nan 0.000 0.482 58 N N 2.702 121.451 118.700 0.081 0.000 2.732 58 N HA 0.447 5.186 4.740 -0.002 0.000 0.247 58 N C 0.489 176.052 175.510 0.089 0.000 1.305 58 N CA 0.811 53.929 53.050 0.113 0.000 0.762 58 N CB 0.685 39.277 38.487 0.175 0.000 1.361 58 N HN 1.200 nan 8.380 nan 0.000 0.545 59 G N 2.903 111.707 108.800 0.007 0.000 2.596 59 G HA2 -0.381 3.578 3.960 -0.002 0.000 0.304 59 G HA3 -0.381 3.578 3.960 -0.002 0.000 0.304 59 G C 0.795 175.616 174.900 -0.131 0.000 1.189 59 G CA 0.454 45.514 45.100 -0.067 0.000 0.986 59 G HN 0.586 nan 8.290 nan 0.000 0.548 60 R N 0.018 120.346 120.500 -0.287 0.000 2.307 60 R HA 0.204 4.543 4.340 -0.002 0.000 0.199 60 R C 0.261 176.371 176.300 -0.316 0.000 1.000 60 R CA 0.311 56.220 56.100 -0.317 0.000 1.023 60 R CB -0.049 30.032 30.300 -0.365 0.000 0.908 60 R HN 0.493 nan 8.270 nan 0.000 0.473 61 Y N 0.159 120.440 120.300 -0.032 0.000 2.334 61 Y HA 0.237 4.786 4.550 -0.002 0.000 0.328 61 Y C 0.571 176.438 175.900 -0.056 0.000 1.130 61 Y CA -0.816 57.251 58.100 -0.055 0.000 1.163 61 Y CB 1.647 40.078 38.460 -0.049 0.000 1.207 61 Y HN -0.103 nan 8.280 nan 0.000 0.471 62 S N 1.283 117.047 115.700 0.107 0.000 2.546 62 S HA 0.958 5.427 4.470 -0.002 0.000 0.274 62 S C -1.072 173.547 174.600 0.033 0.000 1.121 62 S CA -0.812 57.410 58.200 0.038 0.000 0.887 62 S CB 2.008 65.187 63.200 -0.035 0.000 1.094 62 S HN 0.938 nan 8.310 nan 0.000 0.474 63 A N 1.289 124.122 122.820 0.021 0.000 2.566 63 A HA 0.988 5.307 4.320 -0.002 0.000 0.292 63 A C -0.296 177.340 177.584 0.087 0.000 1.112 63 A CA -0.597 51.453 52.037 0.023 0.000 0.707 63 A CB 1.521 20.495 19.000 -0.043 0.000 1.302 63 A HN 1.753 nan 8.150 nan 0.000 0.409 64 T N -1.354 113.287 114.554 0.144 0.000 2.903 64 T HA 0.694 5.042 4.350 -0.002 0.000 0.299 64 T C -1.253 173.571 174.700 0.206 0.000 1.093 64 T CA -0.591 61.602 62.100 0.154 0.000 1.002 64 T CB 1.390 70.355 68.868 0.162 0.000 1.127 64 T HN 1.629 nan 8.240 nan 0.000 0.488 65 L N 1.371 122.699 121.223 0.175 0.000 2.431 65 L HA 0.792 5.131 4.340 -0.002 0.000 0.266 65 L C -1.838 175.132 176.870 0.166 0.000 0.978 65 L CA -0.333 54.625 54.840 0.197 0.000 0.822 65 L CB 2.183 44.340 42.059 0.163 0.000 1.310 65 L HN 0.898 nan 8.230 nan 0.000 0.409 66 D N 3.387 123.900 120.400 0.189 0.000 2.440 66 D HA 0.289 4.928 4.640 -0.002 0.000 0.252 66 D C 0.193 176.568 176.300 0.126 0.000 1.180 66 D CA -0.224 53.854 54.000 0.131 0.000 0.894 66 D CB 1.280 42.142 40.800 0.103 0.000 1.111 66 D HN 0.630 nan 8.370 nan 0.000 0.544 67 K N 1.628 122.098 120.400 0.117 0.000 2.365 67 K HA -0.048 4.271 4.320 -0.002 0.000 0.199 67 K C 0.696 177.327 176.600 0.051 0.000 1.045 67 K CA 0.455 56.815 56.287 0.122 0.000 0.962 67 K CB 0.549 33.128 32.500 0.132 0.000 0.759 67 K HN 0.371 nan 8.250 nan 0.000 0.469 68 D N 0.984 121.404 120.400 0.034 0.000 2.103 68 D HA -0.097 4.542 4.640 -0.002 0.000 0.199 68 D C 1.679 177.966 176.300 -0.022 0.000 0.978 68 D CA 1.143 55.147 54.000 0.007 0.000 0.829 68 D CB 0.036 40.841 40.800 0.008 0.000 0.981 68 D HN 0.162 nan 8.370 nan 0.000 0.464 69 A N 0.150 122.958 122.820 -0.020 0.000 2.169 69 A HA -0.004 4.315 4.320 -0.002 0.000 0.212 69 A C 0.512 178.035 177.584 -0.101 0.000 1.153 69 A CA 0.167 52.181 52.037 -0.040 0.000 0.756 69 A CB -0.225 18.757 19.000 -0.031 0.000 0.813 69 A HN 0.191 nan 8.150 nan 0.000 0.471 70 K N 0.224 120.518 120.400 -0.177 0.000 3.393 70 K HA -0.194 4.125 4.320 -0.002 0.000 0.272 70 K C -0.454 175.888 176.600 -0.431 0.000 1.004 70 K CA 0.922 56.823 56.287 -0.643 0.000 0.764 70 K CB -1.694 30.173 32.500 -1.055 0.000 1.373 70 K HN 0.789 nan 8.250 nan 0.000 0.458 71 H N -0.330 118.687 119.070 -0.088 0.000 2.894 71 H HA 0.526 5.081 4.556 -0.002 0.000 0.367 71 H C -1.560 173.878 175.328 0.183 0.000 1.144 71 H CA -0.325 55.756 56.048 0.054 0.000 1.180 71 H CB 2.455 32.229 29.762 0.020 0.000 1.758 71 H HN 0.192 nan 8.280 nan 0.000 0.541 72 S N 2.366 118.041 115.700 -0.040 0.000 2.556 72 S HA 0.594 5.063 4.470 -0.002 0.000 0.271 72 S C -1.179 173.537 174.600 0.194 0.000 1.135 72 S CA -0.268 58.070 58.200 0.229 0.000 0.858 72 S CB 1.561 64.971 63.200 0.351 0.000 1.114 72 S HN 0.854 nan 8.310 nan 0.000 0.468 73 T N 1.283 115.987 114.554 0.250 0.000 2.900 73 T HA 0.742 5.090 4.350 -0.002 0.000 0.295 73 T C -1.300 173.271 174.700 -0.214 0.000 1.044 73 T CA -0.756 61.369 62.100 0.042 0.000 0.995 73 T CB 1.418 70.295 68.868 0.015 0.000 1.072 73 T HN 0.623 nan 8.240 nan 0.000 0.473 74 L N 2.230 123.044 121.223 -0.681 0.000 2.349 74 L HA 0.646 4.985 4.340 -0.002 0.000 0.278 74 L C -1.419 175.117 176.870 -0.556 0.000 0.996 74 L CA -0.443 53.885 54.840 -0.854 0.000 0.825 74 L CB 1.269 42.277 42.059 -1.752 0.000 1.243 74 L HN 0.878 nan 8.230 nan 0.000 0.412 75 H N 5.146 124.049 119.070 -0.279 0.000 2.459 75 H HA 0.608 5.163 4.556 -0.002 0.000 0.332 75 H C -0.697 174.557 175.328 -0.123 0.000 1.094 75 H CA -0.211 55.734 56.048 -0.172 0.000 1.224 75 H CB 1.479 31.178 29.762 -0.105 0.000 1.449 75 H HN 0.525 nan 8.280 nan 0.000 0.484 76 I N 3.067 123.614 120.570 -0.038 0.000 2.355 76 I HA 0.197 4.366 4.170 -0.002 0.000 0.288 76 I C -0.094 175.996 176.117 -0.045 0.000 0.999 76 I CA -0.476 60.801 61.300 -0.037 0.000 1.163 76 I CB 1.465 39.414 38.000 -0.084 0.000 1.316 76 I HN 0.531 nan 8.210 nan 0.000 0.454 77 T N 5.059 119.576 114.554 -0.061 0.000 2.845 77 T HA 0.453 4.802 4.350 -0.002 0.000 0.288 77 T C 0.531 175.192 174.700 -0.065 0.000 0.980 77 T CA -0.050 62.019 62.100 -0.052 0.000 1.071 77 T CB 1.305 70.139 68.868 -0.057 0.000 0.941 77 T HN 0.847 nan 8.240 nan 0.000 0.487 78 A N 2.842 125.639 122.820 -0.038 0.000 2.475 78 A HA -0.107 4.211 4.320 -0.002 0.000 0.295 78 A C 0.817 178.382 177.584 -0.031 0.000 1.457 78 A CA 0.415 52.435 52.037 -0.029 0.000 0.734 78 A CB -2.468 16.510 19.000 -0.036 0.000 1.118 78 A HN 1.215 nan 8.150 nan 0.000 0.400 79 T N -0.910 113.632 114.554 -0.020 0.000 2.937 79 T HA 0.483 4.831 4.350 -0.002 0.000 0.316 79 T C 0.364 175.065 174.700 0.001 0.000 1.079 79 T CA 0.362 62.454 62.100 -0.014 0.000 1.131 79 T CB 0.896 69.759 68.868 -0.008 0.000 1.000 79 T HN 0.857 nan 8.240 nan 0.000 0.549 80 L N 2.226 123.453 121.223 0.006 0.000 2.303 80 L HA 0.417 4.756 4.340 -0.002 0.000 0.266 80 L C 1.751 178.636 176.870 0.025 0.000 1.011 80 L CA -1.300 53.548 54.840 0.014 0.000 0.818 80 L CB 1.345 43.409 42.059 0.009 0.000 1.326 80 L HN 0.590 nan 8.230 nan 0.000 0.435 81 L N -0.000 121.234 121.223 0.019 0.000 2.079 81 L HA -0.187 4.152 4.340 -0.002 0.000 0.210 81 L C 1.229 178.121 176.870 0.037 0.000 1.081 81 L CA 1.185 56.036 54.840 0.019 0.000 0.752 81 L CB -0.348 41.715 42.059 0.007 0.000 0.896 81 L HN 0.732 nan 8.230 nan 0.000 0.433 82 D N -0.216 120.209 120.400 0.042 0.000 2.378 82 D HA -0.106 4.533 4.640 -0.002 0.000 0.227 82 D C 1.315 177.673 176.300 0.097 0.000 1.012 82 D CA 0.619 54.653 54.000 0.058 0.000 0.905 82 D CB -0.110 40.720 40.800 0.049 0.000 0.895 82 D HN 0.291 nan 8.370 nan 0.000 0.532 83 D N -0.291 120.177 120.400 0.114 0.000 2.355 83 D HA -0.034 4.605 4.640 -0.002 0.000 0.218 83 D C 0.192 176.638 176.300 0.244 0.000 1.004 83 D CA 0.393 54.517 54.000 0.208 0.000 0.880 83 D CB -0.024 40.878 40.800 0.170 0.000 0.911 83 D HN 0.023 nan 8.370 nan 0.000 0.528 84 T N 1.540 116.180 114.554 0.142 0.000 2.793 84 T HA 0.430 4.779 4.350 -0.002 0.000 0.289 84 T C 0.259 175.017 174.700 0.097 0.000 0.956 84 T CA 0.107 62.280 62.100 0.121 0.000 1.177 84 T CB 0.586 69.495 68.868 0.068 0.000 0.897 84 T HN 0.170 nan 8.240 nan 0.000 0.533 85 A N 3.534 126.415 122.820 0.103 0.000 2.361 85 A HA 0.638 4.957 4.320 -0.002 0.000 0.297 85 A C -0.524 177.012 177.584 -0.080 0.000 1.036 85 A CA -1.026 50.982 52.037 -0.048 0.000 0.589 85 A CB 0.687 19.548 19.000 -0.232 0.000 1.418 85 A HN 0.529 nan 8.150 nan 0.000 0.539 86 T N 0.856 115.273 114.554 -0.227 0.000 2.824 86 T HA 0.638 4.987 4.350 -0.002 0.000 0.280 86 T C -1.488 172.887 174.700 -0.542 0.000 0.995 86 T CA 0.287 62.213 62.100 -0.290 0.000 1.009 86 T CB 0.426 69.091 68.868 -0.337 0.000 0.955 86 T HN 0.362 nan 8.240 nan 0.000 0.452 87 Y N 1.958 122.088 120.300 -0.285 0.000 2.328 87 Y HA 0.566 5.114 4.550 -0.002 0.000 0.336 87 Y C -0.514 175.300 175.900 -0.143 0.000 0.960 87 Y CA -1.206 56.859 58.100 -0.058 0.000 1.134 87 Y CB 0.846 39.370 38.460 0.107 0.000 1.166 87 Y HN 0.534 nan 8.280 nan 0.000 0.464 88 F N 1.895 122.049 119.950 0.340 0.000 2.480 88 F HA 0.502 5.028 4.527 -0.002 0.000 0.329 88 F C 0.033 175.757 175.800 -0.127 0.000 1.091 88 F CA -1.047 57.046 58.000 0.156 0.000 0.972 88 F CB 1.157 40.282 39.000 0.208 0.000 1.150 88 F HN 0.401 nan 8.300 nan 0.000 0.467 89 c N 4.108 122.532 118.600 -0.293 0.000 2.330 89 c HA 0.872 5.441 4.570 -0.002 0.000 0.344 89 c C -0.638 173.154 174.090 -0.495 0.000 1.273 89 c CA -0.393 55.426 56.329 -0.849 0.000 1.879 89 c CB -0.266 41.678 42.510 -0.944 0.000 2.376 89 c HN 0.599 nan 8.230 nan 0.000 0.534 90 V N 7.113 126.706 119.914 -0.535 0.000 2.482 90 V HA 0.440 4.559 4.120 -0.002 0.000 0.295 90 V C -0.422 175.428 176.094 -0.407 0.000 1.026 90 V CA -0.433 61.543 62.300 -0.541 0.000 0.856 90 V CB 1.620 33.026 31.823 -0.695 0.000 1.001 90 V HN 0.732 nan 8.190 nan 0.000 0.424 91 V N 3.888 123.574 119.914 -0.380 0.000 2.398 91 V HA 0.964 5.083 4.120 -0.002 0.000 0.286 91 V C 0.617 176.563 176.094 -0.248 0.000 1.026 91 V CA 0.029 62.093 62.300 -0.393 0.000 0.868 91 V CB 1.390 32.837 31.823 -0.628 0.000 0.982 91 V HN 1.014 nan 8.190 nan 0.000 0.443 92 G N 2.533 111.224 108.800 -0.182 0.000 2.684 92 G HA2 0.691 4.650 3.960 -0.002 0.000 0.290 92 G HA3 0.691 4.650 3.960 -0.002 0.000 0.290 92 G C -1.207 173.617 174.900 -0.126 0.000 1.425 92 G CA -0.312 44.712 45.100 -0.128 0.000 0.822 92 G HN 0.674 nan 8.290 nan 0.000 0.482 93 D N -1.746 118.578 120.400 -0.125 0.000 3.078 93 D HA 0.366 5.005 4.640 -0.002 0.000 0.363 93 D C 1.089 177.306 176.300 -0.138 0.000 1.391 93 D CA 0.379 54.297 54.000 -0.136 0.000 0.754 93 D CB 0.284 41.037 40.800 -0.079 0.000 1.238 93 D HN 1.346 nan 8.370 nan 0.000 0.500 94 R N -0.150 120.247 120.500 -0.171 0.000 3.769 94 R HA -0.178 4.161 4.340 -0.002 0.000 0.443 94 R C 1.459 177.714 176.300 -0.075 0.000 0.647 94 R CA 2.138 58.160 56.100 -0.129 0.000 1.563 94 R CB -2.658 27.571 30.300 -0.119 0.000 2.174 94 R HN 0.663 nan 8.270 nan 0.000 0.403 95 G N -0.804 107.958 108.800 -0.063 0.000 3.228 95 G HA2 0.517 4.476 3.960 -0.002 0.000 0.245 95 G HA3 0.517 4.476 3.960 -0.002 0.000 0.245 95 G C 0.342 175.221 174.900 -0.035 0.000 1.051 95 G CA 1.393 46.469 45.100 -0.041 0.000 0.809 95 G HN 1.921 nan 8.290 nan 0.000 0.531 96 S N -1.983 113.692 115.700 -0.043 0.000 2.643 96 S HA 0.731 5.200 4.470 -0.002 0.000 0.266 96 S C -1.339 173.237 174.600 -0.040 0.000 1.130 96 S CA -0.254 57.927 58.200 -0.031 0.000 0.817 96 S CB 1.469 64.653 63.200 -0.026 0.000 1.107 96 S HN 1.339 nan 8.310 nan 0.000 0.471 97 A N 0.854 123.662 122.820 -0.020 0.000 2.497 97 A HA 0.674 4.993 4.320 -0.002 0.000 0.280 97 A C -1.409 176.177 177.584 0.004 0.000 1.065 97 A CA -0.525 51.485 52.037 -0.045 0.000 0.781 97 A CB 0.660 19.641 19.000 -0.032 0.000 1.289 97 A HN 0.811 nan 8.150 nan 0.000 0.415 98 L N 2.468 123.655 121.223 -0.059 0.000 2.282 98 L HA 0.544 4.883 4.340 -0.002 0.000 0.288 98 L C -0.789 176.059 176.870 -0.038 0.000 1.033 98 L CA -0.387 54.459 54.840 0.010 0.000 0.807 98 L CB 1.218 43.266 42.059 -0.018 0.000 1.209 98 L HN 0.705 nan 8.230 nan 0.000 0.423 99 F N 0.953 120.837 119.950 -0.109 0.000 2.385 99 F HA 0.479 5.005 4.527 -0.002 0.000 0.336 99 F C 1.207 176.990 175.800 -0.029 0.000 1.100 99 F CA -0.336 57.603 58.000 -0.102 0.000 1.116 99 F CB 1.474 40.355 39.000 -0.199 0.000 1.166 99 F HN 0.460 nan 8.300 nan 0.000 0.511 100 G N 0.174 109.071 108.800 0.161 0.000 2.616 100 G HA2 0.272 4.231 3.960 -0.002 0.000 0.268 100 G HA3 0.272 4.231 3.960 -0.002 0.000 0.268 100 G C 0.607 175.711 174.900 0.340 0.000 1.213 100 G CA -0.204 45.000 45.100 0.174 0.000 0.926 100 G HN 0.718 nan 8.290 nan 0.000 0.523 101 S N -1.162 114.690 115.700 0.253 0.000 2.562 101 S HA 0.409 4.878 4.470 -0.002 0.000 0.221 101 S C 1.229 176.006 174.600 0.295 0.000 0.975 101 S CA 0.601 58.971 58.200 0.284 0.000 0.918 101 S CB -0.578 62.715 63.200 0.156 0.000 0.772 101 S HN 2.369 nan 8.310 nan 0.000 0.531 102 G N -0.141 108.767 108.800 0.179 0.000 2.690 102 G HA2 -0.023 3.936 3.960 -0.002 0.000 0.686 102 G HA3 -0.023 3.936 3.960 -0.002 0.000 0.686 102 G C -0.654 174.205 174.900 -0.068 0.000 1.277 102 G CA -0.561 44.425 45.100 -0.189 0.000 0.799 102 G HN 0.410 nan 8.290 nan 0.000 0.613 103 T N 1.491 116.019 114.554 -0.043 0.000 2.779 103 T HA 0.524 4.873 4.350 -0.002 0.000 0.280 103 T C 0.362 175.088 174.700 0.042 0.000 0.987 103 T CA -0.246 61.878 62.100 0.040 0.000 0.966 103 T CB 1.564 70.492 68.868 0.099 0.000 0.933 103 T HN 0.703 nan 8.240 nan 0.000 0.442 104 Q N 3.596 123.413 119.800 0.029 0.000 2.314 104 Q HA 0.445 4.784 4.340 -0.002 0.000 0.257 104 Q C -1.217 174.829 176.000 0.076 0.000 0.975 104 Q CA -0.695 55.133 55.803 0.043 0.000 0.933 104 Q CB 0.482 29.236 28.738 0.026 0.000 1.195 104 Q HN 0.475 nan 8.270 nan 0.000 0.426 105 L N 5.959 127.263 121.223 0.136 0.000 2.322 105 L HA 0.584 4.923 4.340 -0.002 0.000 0.281 105 L C -1.442 175.487 176.870 0.100 0.000 1.014 105 L CA -0.311 54.598 54.840 0.115 0.000 0.815 105 L CB 1.468 43.616 42.059 0.150 0.000 1.247 105 L HN 0.663 nan 8.230 nan 0.000 0.421 106 I N 5.485 126.088 120.570 0.055 0.000 2.465 106 I HA 0.462 4.631 4.170 -0.002 0.000 0.291 106 I C -0.964 175.165 176.117 0.020 0.000 1.014 106 I CA -0.897 60.428 61.300 0.041 0.000 1.093 106 I CB 2.120 40.138 38.000 0.030 0.000 1.267 106 I HN 0.252 nan 8.210 nan 0.000 0.431 107 V N 6.838 126.762 119.914 0.017 0.000 2.417 107 V HA 0.504 4.623 4.120 -0.002 0.000 0.291 107 V C -0.065 176.011 176.094 -0.030 0.000 1.024 107 V CA -0.598 61.698 62.300 -0.007 0.000 0.861 107 V CB 1.694 33.523 31.823 0.010 0.000 0.985 107 V HN 0.559 nan 8.190 nan 0.000 0.436 108 I N 3.635 124.162 120.570 -0.071 0.000 2.530 108 I HA 0.773 4.942 4.170 -0.002 0.000 0.297 108 I C -2.635 173.387 176.117 -0.158 0.000 1.011 108 I CA -2.582 58.658 61.300 -0.101 0.000 1.107 108 I CB 2.590 40.529 38.000 -0.102 0.000 1.285 108 I HN 0.364 nan 8.210 nan 0.000 0.436 109 P HA 0.213 nan 4.420 nan 0.000 0.279 109 P C -1.499 175.693 177.300 -0.180 0.000 1.252 109 P CA -0.041 62.992 63.100 -0.112 0.000 0.811 109 P CB 0.509 32.172 31.700 -0.063 0.000 1.035 110 Y N 0.926 121.208 120.300 -0.029 0.000 2.335 110 Y HA 0.202 4.751 4.550 -0.002 0.000 0.331 110 Y C 0.901 176.779 175.900 -0.037 0.000 1.094 110 Y CA -0.137 57.947 58.100 -0.026 0.000 1.253 110 Y CB 0.506 38.954 38.460 -0.019 0.000 1.203 110 Y HN 0.092 nan 8.280 nan 0.000 0.508 111 I N 4.439 125.066 120.570 0.095 0.000 2.328 111 I HA 0.120 4.289 4.170 -0.002 0.000 0.287 111 I C 0.667 176.815 176.117 0.051 0.000 1.012 111 I CA -0.753 60.565 61.300 0.029 0.000 1.195 111 I CB 1.492 39.469 38.000 -0.037 0.000 1.350 111 I HN 0.743 nan 8.210 nan 0.000 0.464 112 Q N 3.780 123.603 119.800 0.039 0.000 2.079 112 Q HA -0.012 4.327 4.340 -0.002 0.000 0.200 112 Q C 0.082 176.094 176.000 0.021 0.000 0.974 112 Q CA 1.355 57.176 55.803 0.029 0.000 0.840 112 Q CB 0.210 28.955 28.738 0.012 0.000 0.898 112 Q HN 0.567 nan 8.270 nan 0.000 0.430 113 N N 0.891 119.598 118.700 0.012 0.000 2.750 113 N HA 0.262 5.001 4.740 -0.002 0.000 0.253 113 N C -2.669 172.846 175.510 0.009 0.000 1.408 113 N CA -0.950 52.108 53.050 0.012 0.000 0.780 113 N CB 1.708 40.201 38.487 0.010 0.000 1.191 113 N HN 0.008 nan 8.380 nan 0.000 0.511 114 P HA 0.123 nan 4.420 nan 0.000 0.268 114 P C -0.367 176.948 177.300 0.024 0.000 1.205 114 P CA 0.294 63.399 63.100 0.007 0.000 0.771 114 P CB 0.963 32.680 31.700 0.028 0.000 0.858 115 E N 2.682 122.896 120.200 0.023 0.000 3.666 115 E HA 0.170 4.519 4.350 -0.002 0.000 0.230 115 E C -2.347 174.286 176.600 0.055 0.000 1.235 115 E CA -1.644 54.781 56.400 0.042 0.000 1.096 115 E CB 0.660 30.386 29.700 0.042 0.000 1.287 115 E HN 0.426 nan 8.360 nan 0.000 0.406 116 P HA 0.071 nan 4.420 nan 0.000 0.264 116 P C -0.726 176.642 177.300 0.113 0.000 1.193 116 P CA 0.248 63.440 63.100 0.154 0.000 0.763 116 P CB 1.127 32.993 31.700 0.277 0.000 0.810 117 A N 3.295 126.153 122.820 0.063 0.000 2.549 117 A HA 0.579 4.898 4.320 -0.002 0.000 0.297 117 A C -1.189 176.231 177.584 -0.274 0.000 1.061 117 A CA -0.611 51.312 52.037 -0.190 0.000 0.690 117 A CB 1.637 20.392 19.000 -0.407 0.000 1.287 117 A HN 0.273 nan 8.150 nan 0.000 0.402 118 V N 2.292 121.981 119.914 -0.374 0.000 2.417 118 V HA 0.532 4.651 4.120 -0.002 0.000 0.291 118 V C -1.354 174.519 176.094 -0.368 0.000 1.024 118 V CA -0.302 61.830 62.300 -0.280 0.000 0.861 118 V CB 0.895 32.636 31.823 -0.137 0.000 0.985 118 V HN 0.742 nan 8.190 nan 0.000 0.436 119 Y N 2.382 122.742 120.300 0.100 0.000 2.446 119 Y HA 0.523 5.072 4.550 -0.001 0.000 0.345 119 Y C 0.205 176.175 175.900 0.116 0.000 0.984 119 Y CA -0.770 57.387 58.100 0.094 0.000 1.058 119 Y CB 1.674 40.181 38.460 0.078 0.000 1.220 119 Y HN 0.569 nan 8.280 nan 0.000 0.455 120 Q N 3.766 123.726 119.800 0.266 0.000 2.256 120 Q HA 0.592 4.931 4.340 -0.002 0.000 0.254 120 Q C -1.663 174.441 176.000 0.173 0.000 0.916 120 Q CA -0.415 55.509 55.803 0.202 0.000 0.932 120 Q CB 0.792 29.623 28.738 0.156 0.000 1.207 120 Q HN 0.747 nan 8.270 nan 0.000 0.426 121 L N 3.164 124.481 121.223 0.156 0.000 2.342 121 L HA 0.633 4.972 4.340 -0.002 0.000 0.271 121 L C -0.410 176.515 176.870 0.091 0.000 1.008 121 L CA -1.026 53.880 54.840 0.111 0.000 0.818 121 L CB 1.912 44.033 42.059 0.105 0.000 1.296 121 L HN 0.578 nan 8.230 nan 0.000 0.427 122 K N 0.809 121.247 120.400 0.064 0.000 2.318 122 K HA 0.347 4.666 4.320 -0.002 0.000 0.249 122 K C -1.348 175.272 176.600 0.033 0.000 0.942 122 K CA -0.888 55.430 56.287 0.052 0.000 0.808 122 K CB 2.524 35.052 32.500 0.047 0.000 1.189 122 K HN 0.421 nan 8.250 nan 0.000 0.428 123 D N 2.924 123.340 120.400 0.027 0.000 2.412 123 D HA 0.204 4.843 4.640 -0.002 0.000 0.224 123 D C -1.914 174.393 176.300 0.011 0.000 1.093 123 D CA -2.354 51.653 54.000 0.011 0.000 0.850 123 D CB 1.362 42.163 40.800 0.000 0.000 1.046 123 D HN 0.092 nan 8.370 nan 0.000 0.507 124 P HA 0.043 nan 4.420 nan 0.000 0.242 124 P C 0.767 178.070 177.300 0.005 0.000 1.198 124 P CA 0.470 63.575 63.100 0.008 0.000 0.756 124 P CB 0.223 31.926 31.700 0.006 0.000 0.911 125 R N -0.876 119.626 120.500 0.002 0.000 2.290 125 R HA 0.152 4.491 4.340 -0.002 0.000 0.197 125 R C 0.776 177.078 176.300 0.003 0.000 0.913 125 R CA 0.310 56.410 56.100 0.000 0.000 1.040 125 R CB 0.242 30.538 30.300 -0.006 0.000 0.992 125 R HN 0.256 nan 8.270 nan 0.000 0.500 126 S N -0.964 114.741 115.700 0.007 0.000 2.621 126 S HA 0.221 4.690 4.470 -0.002 0.000 0.302 126 S C 0.657 175.268 174.600 0.018 0.000 1.093 126 S CA -0.911 57.296 58.200 0.012 0.000 1.017 126 S CB 2.428 65.636 63.200 0.015 0.000 1.077 126 S HN -0.014 nan 8.310 nan 0.000 0.517 127 Q N 0.116 119.928 119.800 0.019 0.000 2.124 127 Q HA -0.019 4.320 4.340 -0.002 0.000 0.202 127 Q C -0.134 175.882 176.000 0.028 0.000 0.977 127 Q CA 1.454 57.270 55.803 0.022 0.000 0.850 127 Q CB 0.069 28.819 28.738 0.020 0.000 0.901 127 Q HN 0.775 nan 8.270 nan 0.000 0.429 128 D N -0.588 119.832 120.400 0.033 0.000 3.453 128 D HA 0.063 4.702 4.640 -0.002 0.000 0.312 128 D C -1.510 174.822 176.300 0.053 0.000 1.349 128 D CA 0.032 54.058 54.000 0.043 0.000 0.739 128 D CB 0.331 41.157 40.800 0.044 0.000 1.312 128 D HN -0.069 nan 8.370 nan 0.000 0.628 129 S N 0.488 116.218 115.700 0.049 0.000 2.499 129 S HA 0.728 5.197 4.470 -0.002 0.000 0.279 129 S C -0.022 174.620 174.600 0.071 0.000 1.219 129 S CA -0.021 58.215 58.200 0.060 0.000 1.062 129 S CB 0.745 63.968 63.200 0.039 0.000 0.978 129 S HN 0.328 nan 8.310 nan 0.000 0.489 130 T N 2.495 117.111 114.554 0.103 0.000 2.896 130 T HA 0.757 5.106 4.350 -0.002 0.000 0.297 130 T C -0.890 173.916 174.700 0.177 0.000 1.108 130 T CA -0.925 61.248 62.100 0.121 0.000 1.004 130 T CB 1.183 70.123 68.868 0.120 0.000 1.159 130 T HN 0.831 nan 8.240 nan 0.000 0.499 131 L N -1.337 120.002 121.223 0.193 0.000 2.341 131 L HA 1.006 5.345 4.340 -0.002 0.000 0.254 131 L C -1.173 175.861 176.870 0.273 0.000 1.040 131 L CA -1.042 53.965 54.840 0.278 0.000 0.837 131 L CB 1.084 43.315 42.059 0.288 0.000 1.425 131 L HN 0.915 nan 8.230 nan 0.000 0.414 132 C N 1.422 120.930 119.300 0.345 0.000 2.417 132 C HA 0.804 5.263 4.460 -0.002 0.000 0.324 132 C C -0.352 174.871 174.990 0.388 0.000 1.240 132 C CA -0.501 58.737 59.018 0.368 0.000 1.632 132 C CB 0.812 28.842 27.740 0.482 0.000 2.241 132 C HN 0.837 nan 8.230 nan 0.000 0.499 133 L N 3.707 125.109 121.223 0.298 0.000 2.298 133 L HA 0.648 4.987 4.340 -0.002 0.000 0.284 133 L C -0.946 176.009 176.870 0.142 0.000 1.013 133 L CA -0.188 54.805 54.840 0.255 0.000 0.824 133 L CB 0.456 42.678 42.059 0.272 0.000 1.221 133 L HN 0.631 nan 8.230 nan 0.000 0.418 134 F N 4.876 124.679 119.950 -0.245 0.000 2.405 134 F HA 0.699 5.226 4.527 -0.001 0.000 0.355 134 F C -0.124 175.706 175.800 0.050 0.000 1.121 134 F CA -0.217 57.513 58.000 -0.450 0.000 1.112 134 F CB 0.971 39.248 39.000 -1.205 0.000 1.126 134 F HN 0.626 nan 8.300 nan 0.000 0.481 135 T N 4.258 118.808 114.554 -0.007 0.000 2.883 135 T HA 0.340 4.689 4.350 -0.002 0.000 0.301 135 T C -0.771 173.851 174.700 -0.130 0.000 1.158 135 T CA -0.375 61.690 62.100 -0.058 0.000 1.007 135 T CB 0.975 69.890 68.868 0.079 0.000 1.186 135 T HN 0.617 nan 8.240 nan 0.000 0.499 136 D N 0.783 121.008 120.400 -0.293 0.000 3.041 136 D HA -0.141 4.498 4.640 -0.002 0.000 0.220 136 D C -0.054 176.113 176.300 -0.221 0.000 1.157 136 D CA 1.120 54.977 54.000 -0.238 0.000 0.876 136 D CB -1.788 38.975 40.800 -0.063 0.000 1.107 136 D HN 0.505 nan 8.370 nan 0.000 0.422 137 F N 0.010 119.757 119.950 -0.338 0.000 2.378 137 F HA 0.585 5.111 4.527 -0.001 0.000 0.319 137 F C 0.922 176.631 175.800 -0.151 0.000 1.155 137 F CA -1.128 56.713 58.000 -0.265 0.000 1.157 137 F CB 0.518 39.229 39.000 -0.481 0.000 1.252 137 F HN -0.330 nan 8.300 nan 0.000 0.550 138 D N 0.006 120.468 120.400 0.104 0.000 2.358 138 D HA 0.151 4.790 4.640 -0.002 0.000 0.244 138 D C 0.788 177.121 176.300 0.055 0.000 1.163 138 D CA -0.182 53.836 54.000 0.031 0.000 0.945 138 D CB 1.669 42.510 40.800 0.069 0.000 1.152 138 D HN 0.613 nan 8.370 nan 0.000 0.451 139 S N -0.068 115.624 115.700 -0.013 0.000 2.515 139 S HA -0.131 4.338 4.470 -0.002 0.000 0.231 139 S C 1.464 176.085 174.600 0.035 0.000 0.987 139 S CA 0.405 58.591 58.200 -0.023 0.000 0.936 139 S CB -0.015 63.122 63.200 -0.105 0.000 0.766 139 S HN 0.547 nan 8.310 nan 0.000 0.528 140 Q N 0.603 120.440 119.800 0.062 0.000 2.352 140 Q HA 0.128 4.466 4.340 -0.002 0.000 0.212 140 Q C 0.289 176.348 176.000 0.098 0.000 0.888 140 Q CA 0.124 55.964 55.803 0.063 0.000 0.934 140 Q CB -0.186 28.579 28.738 0.046 0.000 1.093 140 Q HN 0.309 nan 8.270 nan 0.000 0.523 141 I N 3.230 123.894 120.570 0.156 0.000 2.648 141 I HA 0.048 4.217 4.170 -0.002 0.000 0.284 141 I C 0.567 176.767 176.117 0.138 0.000 1.153 141 I CA -0.148 61.249 61.300 0.163 0.000 1.426 141 I CB -0.045 38.104 38.000 0.248 0.000 1.381 141 I HN 0.237 nan 8.210 nan 0.000 0.571 142 N N 5.309 124.060 118.700 0.085 0.000 2.430 142 N HA 0.174 4.913 4.740 -0.002 0.000 0.265 142 N C -0.822 174.716 175.510 0.046 0.000 1.100 142 N CA -0.457 52.632 53.050 0.065 0.000 0.961 142 N CB 1.167 39.680 38.487 0.043 0.000 1.075 142 N HN 0.266 nan 8.380 nan 0.000 0.478 143 V N 5.956 125.906 119.914 0.060 0.000 2.555 143 V HA 0.194 4.313 4.120 -0.002 0.000 0.286 143 V C -1.577 174.552 176.094 0.058 0.000 1.044 143 V CA -1.152 61.194 62.300 0.078 0.000 1.026 143 V CB 0.849 32.754 31.823 0.136 0.000 0.981 143 V HN 0.683 nan 8.190 nan 0.000 0.480 144 P HA 0.259 nan 4.420 nan 0.000 0.272 144 P C -0.766 176.500 177.300 -0.057 0.000 1.223 144 P CA -0.323 62.753 63.100 -0.040 0.000 0.784 144 P CB 0.945 32.578 31.700 -0.111 0.000 0.923 145 K N 0.279 120.636 120.400 -0.072 0.000 2.208 145 K HA 0.589 4.908 4.320 -0.002 0.000 0.247 145 K C 0.056 176.578 176.600 -0.131 0.000 0.953 145 K CA -0.617 55.620 56.287 -0.083 0.000 0.837 145 K CB 1.777 34.249 32.500 -0.047 0.000 1.131 145 K HN 0.357 nan 8.250 nan 0.000 0.431 146 T N 0.624 115.080 114.554 -0.163 0.000 2.924 146 T HA 0.420 4.769 4.350 -0.002 0.000 0.291 146 T C 0.207 174.796 174.700 -0.185 0.000 1.045 146 T CA -0.596 61.384 62.100 -0.200 0.000 1.015 146 T CB 0.860 69.556 68.868 -0.287 0.000 1.103 146 T HN 0.429 nan 8.240 nan 0.000 0.496 147 M N 1.288 120.779 119.600 -0.181 0.000 2.260 147 M HA 0.279 4.758 4.480 -0.002 0.000 0.326 147 M C 0.005 176.187 176.300 -0.197 0.000 0.930 147 M CA 0.118 55.323 55.300 -0.158 0.000 1.051 147 M CB 0.204 32.741 32.600 -0.105 0.000 1.748 147 M HN 0.617 nan 8.290 nan 0.000 0.606 148 E N 2.452 122.503 120.200 -0.249 0.000 2.324 148 E HA 0.112 4.460 4.350 -0.002 0.000 0.271 148 E C 0.390 176.764 176.600 -0.378 0.000 1.028 148 E CA -0.159 56.067 56.400 -0.290 0.000 0.890 148 E CB 0.704 30.204 29.700 -0.334 0.000 1.004 148 E HN 0.204 nan 8.360 nan 0.000 0.431 149 S N 2.449 117.969 115.700 -0.301 0.000 2.568 149 S HA 0.294 4.763 4.470 -0.002 0.000 0.282 149 S C 1.283 175.661 174.600 -0.370 0.000 1.338 149 S CA -0.157 57.864 58.200 -0.298 0.000 1.045 149 S CB 1.063 64.167 63.200 -0.160 0.000 0.873 149 S HN 0.892 nan 8.310 nan 0.000 0.516 150 G N 1.914 110.472 108.800 -0.403 0.000 2.234 150 G HA2 -0.232 3.727 3.960 -0.002 0.000 0.260 150 G HA3 -0.232 3.727 3.960 -0.002 0.000 0.260 150 G C 0.165 174.735 174.900 -0.550 0.000 0.987 150 G CA 0.312 45.242 45.100 -0.282 0.000 0.625 150 G HN 1.151 nan 8.290 nan 0.000 0.532 151 T N 0.756 114.737 114.554 -0.954 0.000 2.824 151 T HA 0.702 5.051 4.350 -0.002 0.000 0.280 151 T C -0.755 173.135 174.700 -1.349 0.000 0.995 151 T CA -0.143 61.437 62.100 -0.867 0.000 1.009 151 T CB 1.473 69.989 68.868 -0.585 0.000 0.955 151 T HN 0.306 nan 8.240 nan 0.000 0.452 152 F N 1.607 121.168 119.950 -0.649 0.000 2.591 152 F HA 0.662 5.188 4.527 -0.001 0.000 0.309 152 F C -0.400 174.917 175.800 -0.806 0.000 1.098 152 F CA -1.213 56.327 58.000 -0.765 0.000 0.937 152 F CB 1.585 39.968 39.000 -1.027 0.000 1.250 152 F HN 0.320 nan 8.300 nan 0.000 0.447 153 I N 1.548 121.925 120.570 -0.321 0.000 2.533 153 I HA 0.397 4.566 4.170 -0.002 0.000 0.290 153 I C -0.183 175.907 176.117 -0.046 0.000 1.056 153 I CA -0.813 60.376 61.300 -0.184 0.000 1.057 153 I CB 2.535 40.438 38.000 -0.162 0.000 1.240 153 I HN 0.702 nan 8.210 nan 0.000 0.423 154 T N 0.197 114.799 114.554 0.080 0.000 2.849 154 T HA 0.306 4.655 4.350 -0.002 0.000 0.284 154 T C -0.067 174.728 174.700 0.159 0.000 1.004 154 T CA -0.810 61.378 62.100 0.148 0.000 1.021 154 T CB 1.068 70.083 68.868 0.244 0.000 1.013 154 T HN 0.335 nan 8.240 nan 0.000 0.527 155 D N 0.710 121.194 120.400 0.141 0.000 2.357 155 D HA 0.157 4.796 4.640 -0.002 0.000 0.242 155 D C 0.343 176.750 176.300 0.178 0.000 1.153 155 D CA -0.283 53.801 54.000 0.141 0.000 0.918 155 D CB 0.557 41.422 40.800 0.109 0.000 1.181 155 D HN 0.660 nan 8.370 nan 0.000 0.435 156 K N 0.289 120.807 120.400 0.196 0.000 2.489 156 K HA 0.032 4.351 4.320 -0.002 0.000 0.278 156 K C -1.084 175.599 176.600 0.139 0.000 1.000 156 K CA 0.106 56.533 56.287 0.233 0.000 1.012 156 K CB 0.277 32.934 32.500 0.262 0.000 0.903 156 K HN 0.340 nan 8.250 nan 0.000 0.485 157 C N 5.375 124.742 119.300 0.110 0.000 2.364 157 C HA 0.421 4.880 4.460 -0.002 0.000 0.324 157 C C -0.799 174.191 174.990 -0.000 0.000 1.234 157 C CA -0.768 58.286 59.018 0.060 0.000 1.417 157 C CB 0.693 28.479 27.740 0.076 0.000 2.101 157 C HN 0.633 nan 8.230 nan 0.000 0.466 158 V N 6.977 126.880 119.914 -0.020 0.000 2.498 158 V HA 0.411 4.529 4.120 -0.002 0.000 0.279 158 V C 0.064 176.134 176.094 -0.040 0.000 1.048 158 V CA -0.240 62.024 62.300 -0.060 0.000 0.967 158 V CB 1.300 33.088 31.823 -0.057 0.000 0.988 158 V HN 0.778 nan 8.190 nan 0.000 0.473 159 L N 4.046 125.236 121.223 -0.056 0.000 2.346 159 L HA 0.741 5.080 4.340 -0.002 0.000 0.276 159 L C -1.166 175.680 176.870 -0.039 0.000 1.006 159 L CA -0.357 54.462 54.840 -0.037 0.000 0.817 159 L CB 2.063 44.102 42.059 -0.034 0.000 1.272 159 L HN 0.638 nan 8.230 nan 0.000 0.421 160 D N 4.475 124.861 120.400 -0.024 0.000 2.481 160 D HA 0.313 4.952 4.640 -0.002 0.000 0.246 160 D C 0.349 176.640 176.300 -0.015 0.000 1.109 160 D CA -0.362 53.626 54.000 -0.021 0.000 0.845 160 D CB 1.886 42.678 40.800 -0.013 0.000 1.160 160 D HN 0.617 nan 8.370 nan 0.000 0.534 161 M N 2.269 121.858 119.600 -0.017 0.000 2.618 161 M HA 0.019 4.498 4.480 -0.002 0.000 0.240 161 M C 0.396 176.690 176.300 -0.009 0.000 1.123 161 M CA 0.145 55.437 55.300 -0.013 0.000 1.060 161 M CB -0.045 32.546 32.600 -0.015 0.000 1.535 161 M HN 0.249 nan 8.290 nan 0.000 0.507 167 K N 2.602 122.980 120.400 -0.036 0.000 2.172 167 K HA 0.687 5.006 4.320 -0.002 0.000 0.276 167 K C -0.349 176.200 176.600 -0.086 0.000 1.013 167 K CA -0.423 55.833 56.287 -0.052 0.000 0.913 167 K CB 1.467 33.942 32.500 -0.042 0.000 1.055 167 K HN 0.675 nan 8.250 nan 0.000 0.461 168 S N 1.783 117.413 115.700 -0.116 0.000 2.541 168 S HA 0.399 4.867 4.470 -0.002 0.000 0.271 168 S C -0.974 173.465 174.600 -0.269 0.000 1.133 168 S CA -1.233 56.854 58.200 -0.189 0.000 0.876 168 S CB 1.187 64.294 63.200 -0.154 0.000 1.105 168 S HN 0.439 nan 8.310 nan 0.000 0.470 169 N N 0.697 119.101 118.700 -0.492 0.000 2.518 169 N HA 0.709 5.448 4.740 -0.002 0.000 0.283 169 N C -0.042 175.014 175.510 -0.756 0.000 1.119 169 N CA -0.094 52.519 53.050 -0.728 0.000 0.983 169 N CB 1.691 39.391 38.487 -1.312 0.000 1.139 169 N HN 1.023 nan 8.380 nan 0.000 0.465 170 G N -1.048 107.569 108.800 -0.305 0.000 2.704 170 G HA2 0.739 4.698 3.960 -0.002 0.000 0.293 170 G HA3 0.739 4.698 3.960 -0.002 0.000 0.293 170 G C -1.768 173.294 174.900 0.271 0.000 1.421 170 G CA -0.521 44.601 45.100 0.036 0.000 0.870 170 G HN 0.659 nan 8.290 nan 0.000 0.492 171 A N 0.107 123.123 122.820 0.327 0.000 2.572 171 A HA 0.867 5.186 4.320 -0.002 0.000 0.295 171 A C -1.278 176.524 177.584 0.363 0.000 1.072 171 A CA -0.588 51.656 52.037 0.344 0.000 0.691 171 A CB 1.366 20.610 19.000 0.405 0.000 1.291 171 A HN 0.759 nan 8.150 nan 0.000 0.404 172 I N 0.591 121.405 120.570 0.406 0.000 2.646 172 I HA 0.715 4.884 4.170 -0.002 0.000 0.299 172 I C 0.308 176.721 176.117 0.493 0.000 1.036 172 I CA -0.450 61.133 61.300 0.472 0.000 1.074 172 I CB 2.244 40.519 38.000 0.459 0.000 1.258 172 I HN 0.852 nan 8.210 nan 0.000 0.430 173 A N 4.763 127.891 122.820 0.514 0.000 2.498 173 A HA 0.914 5.233 4.320 -0.002 0.000 0.298 173 A C -1.983 175.848 177.584 0.411 0.000 1.075 173 A CA -0.471 51.701 52.037 0.225 0.000 0.714 173 A CB 1.282 20.283 19.000 0.002 0.000 1.299 173 A HN 0.824 nan 8.150 nan 0.000 0.407 174 W N -0.010 121.376 121.300 0.143 0.000 3.137 174 W HA 0.810 5.470 4.660 -0.000 0.000 0.324 174 W C -0.672 175.903 176.519 0.092 0.000 1.253 174 W CA -0.523 56.901 57.345 0.131 0.000 1.183 174 W CB 1.081 30.631 29.460 0.150 0.000 1.424 174 W HN 0.946 nan 8.180 nan 0.000 0.566 175 S N 0.196 116.044 115.700 0.248 0.000 2.579 175 S HA 0.322 4.791 4.470 -0.002 0.000 0.272 175 S C -0.133 174.544 174.600 0.127 0.000 1.141 175 S CA -0.321 57.915 58.200 0.059 0.000 0.843 175 S CB 1.122 64.267 63.200 -0.092 0.000 1.122 175 S HN 0.724 nan 8.310 nan 0.000 0.468 176 N N 1.713 120.442 118.700 0.049 0.000 2.220 176 N HA 0.077 4.816 4.740 -0.002 0.000 0.195 176 N C -0.299 175.206 175.510 -0.008 0.000 1.123 176 N CA -0.080 53.004 53.050 0.057 0.000 0.874 176 N CB -0.073 38.462 38.487 0.080 0.000 0.995 176 N HN 0.586 nan 8.380 nan 0.000 0.498 177 Q N 1.242 120.985 119.800 -0.095 0.000 2.286 177 Q HA 0.075 4.414 4.340 -0.002 0.000 0.267 177 Q C 0.992 177.010 176.000 0.029 0.000 1.028 177 Q CA 0.223 55.949 55.803 -0.128 0.000 0.901 177 Q CB 0.980 29.439 28.738 -0.465 0.000 1.183 177 Q HN 0.406 nan 8.270 nan 0.000 0.392 178 T N -0.602 113.990 114.554 0.063 0.000 2.481 178 T HA -0.275 4.074 4.350 -0.002 0.000 0.252 178 T C 1.288 176.069 174.700 0.135 0.000 1.242 178 T CA 1.896 64.051 62.100 0.092 0.000 1.170 178 T CB -0.389 68.525 68.868 0.076 0.000 0.860 178 T HN 0.615 nan 8.240 nan 0.000 0.422 179 S N 0.599 116.415 115.700 0.193 0.000 2.383 179 S HA 0.544 5.013 4.470 -0.002 0.000 0.227 179 S C -0.741 173.956 174.600 0.162 0.000 1.261 179 S CA -1.129 57.158 58.200 0.145 0.000 1.262 179 S CB -0.704 62.534 63.200 0.065 0.000 0.992 179 S HN 0.294 nan 8.310 nan 0.000 0.491 180 F N 2.978 122.921 119.950 -0.011 0.000 2.404 180 F HA 0.550 5.075 4.527 -0.003 0.000 0.339 180 F C 1.217 177.010 175.800 -0.011 0.000 1.105 180 F CA -0.509 57.475 58.000 -0.026 0.000 1.087 180 F CB 1.708 40.678 39.000 -0.050 0.000 1.143 180 F HN 0.361 nan 8.300 nan 0.000 0.491 181 T N -1.300 113.278 114.554 0.040 0.000 2.936 181 T HA 0.228 4.577 4.350 -0.002 0.000 0.282 181 T C 1.095 175.830 174.700 0.058 0.000 1.003 181 T CA -0.783 61.340 62.100 0.040 0.000 1.005 181 T CB 1.021 69.880 68.868 -0.015 0.000 1.097 181 T HN 0.670 nan 8.240 nan 0.000 0.532 182 C N 0.702 120.051 119.300 0.082 0.000 2.413 182 C HA -0.071 4.388 4.460 -0.002 0.000 0.277 182 C C 3.072 178.111 174.990 0.082 0.000 1.265 182 C CA 0.440 59.534 59.018 0.125 0.000 1.752 182 C CB -1.245 26.587 27.740 0.153 0.000 1.998 182 C HN 0.832 nan 8.230 nan 0.000 0.489 183 Q N 0.981 120.797 119.800 0.028 0.000 2.077 183 Q HA -0.199 4.140 4.340 -0.002 0.000 0.206 183 Q C 1.761 177.732 176.000 -0.048 0.000 0.989 183 Q CA 1.796 57.591 55.803 -0.013 0.000 0.853 183 Q CB -0.601 28.117 28.738 -0.033 0.000 0.907 183 Q HN 0.680 nan 8.270 nan 0.000 0.418 184 D N 0.334 120.690 120.400 -0.073 0.000 2.084 184 D HA -0.111 4.528 4.640 -0.002 0.000 0.194 184 D C 2.143 178.377 176.300 -0.110 0.000 0.990 184 D CA 0.933 54.873 54.000 -0.102 0.000 0.826 184 D CB -0.345 40.365 40.800 -0.151 0.000 0.971 184 D HN 0.278 nan 8.370 nan 0.000 0.453 185 I N -0.377 120.106 120.570 -0.146 0.000 2.208 185 I HA -0.211 3.958 4.170 -0.002 0.000 0.245 185 I C 0.705 176.489 176.117 -0.555 0.000 1.097 185 I CA 0.793 61.867 61.300 -0.376 0.000 1.363 185 I CB -0.207 37.482 38.000 -0.518 0.000 1.051 185 I HN -0.161 nan 8.210 nan 0.000 0.413 186 F N 0.613 120.440 119.950 -0.205 0.000 2.497 186 F HA 0.541 5.067 4.527 -0.001 0.000 0.331 186 F C 0.126 175.726 175.800 -0.335 0.000 1.060 186 F CA -0.770 57.010 58.000 -0.367 0.000 0.989 186 F CB 0.897 39.557 39.000 -0.568 0.000 1.245 186 F HN -0.290 nan 8.300 nan 0.000 0.486 187 K N 0.876 121.167 120.400 -0.181 0.000 2.468 187 K HA 0.354 4.673 4.320 -0.002 0.000 0.252 187 K C -1.156 175.352 176.600 -0.153 0.000 0.932 187 K CA -0.998 55.201 56.287 -0.148 0.000 0.794 187 K CB 1.810 34.249 32.500 -0.101 0.000 1.241 187 K HN 0.537 nan 8.250 nan 0.000 0.428 188 E N 0.507 120.659 120.200 -0.080 0.000 2.484 188 E HA -0.147 4.202 4.350 -0.002 0.000 0.181 188 E C -1.620 174.991 176.600 0.019 0.000 1.458 188 E CA 0.739 57.128 56.400 -0.019 0.000 0.667 188 E CB -1.515 28.193 29.700 0.014 0.000 1.125 188 E HN 0.708 nan 8.360 nan 0.000 0.384 189 T N 1.523 116.075 114.554 -0.003 0.000 2.827 189 T HA 0.513 4.862 4.350 -0.002 0.000 0.328 189 T C -0.754 173.940 174.700 -0.009 0.000 1.598 189 T CA -0.660 61.457 62.100 0.029 0.000 1.043 189 T CB 0.757 69.604 68.868 -0.035 0.000 1.447 189 T HN 0.387 nan 8.240 nan 0.000 0.491 190 N N 0.015 118.708 118.700 -0.012 0.000 2.473 190 N HA 0.603 5.341 4.740 -0.002 0.000 0.291 190 N C -0.741 174.724 175.510 -0.075 0.000 1.083 190 N CA -0.995 52.038 53.050 -0.030 0.000 0.951 190 N CB 1.130 39.613 38.487 -0.008 0.000 1.164 190 N HN 0.853 nan 8.380 nan 0.000 0.480 191 A N 1.421 124.212 122.820 -0.049 0.000 2.937 191 A HA 0.407 4.726 4.320 -0.002 0.000 0.338 191 A C 0.163 177.743 177.584 -0.006 0.000 1.273 191 A CA -0.729 51.279 52.037 -0.047 0.000 0.937 191 A CB -1.052 17.938 19.000 -0.017 0.000 1.133 191 A HN 0.752 nan 8.150 nan 0.000 0.491 192 T N 0.000 114.552 114.554 -0.003 0.000 3.816 192 T HA 0.000 4.349 4.350 -0.002 0.000 0.228 192 T CA 0.000 62.152 62.100 0.087 0.000 1.349 192 T CB 0.000 68.978 68.868 0.184 0.000 0.612 192 T HN 0.000 nan 8.240 nan 0.000 0.658