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 2xeh_1_A DATA FIRST_RESID 13 DATA SEQUENCE DLGKKLLEAA RAGQDDEVRI LMANGADVNA KDKDGYTPLH LAAREGHLEI DATA SEQUENCE VEVLLKAGAD VNAKDKDGYT PLHLAAREGH LEIVEVLLKA GADVNAKDKD DATA SEQUENCE GYTPLHLAAR EGHLEIVEVL LKAGADVNAQ DKFGKTPFDL AIREGHEDIA DATA SEQUENCE EVLQKAA 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 13 D HA 0.000 nan 4.640 nan 0.000 0.175 13 D C 0.000 176.305 176.300 0.008 0.000 2.045 13 D CA 0.000 54.004 54.000 0.007 0.000 0.868 13 D CB 0.000 40.805 40.800 0.008 0.000 0.688 14 L N 2.660 123.888 121.223 0.008 0.000 2.291 14 L HA 0.167 4.507 4.340 -0.000 0.000 0.214 14 L C 2.341 179.218 176.870 0.012 0.000 1.120 14 L CA 1.297 56.142 54.840 0.008 0.000 0.799 14 L CB -0.270 41.793 42.059 0.007 0.000 0.925 14 L HN 0.618 nan 8.230 nan 0.000 0.446 15 G N 0.355 109.164 108.800 0.015 0.000 2.404 15 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.215 15 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.215 15 G C 1.667 176.581 174.900 0.023 0.000 1.174 15 G CA 0.649 45.761 45.100 0.021 0.000 0.780 15 G HN 0.277 nan 8.290 nan 0.000 0.537 16 K N 0.609 121.021 120.400 0.020 0.000 2.147 16 K HA -0.078 4.242 4.320 -0.000 0.000 0.205 16 K C 2.385 178.996 176.600 0.018 0.000 1.049 16 K CA 1.321 57.620 56.287 0.020 0.000 0.936 16 K CB -0.123 32.386 32.500 0.016 0.000 0.722 16 K HN 0.243 nan 8.250 nan 0.000 0.446 17 K N 0.245 120.653 120.400 0.013 0.000 2.103 17 K HA -0.108 4.212 4.320 -0.000 0.000 0.204 17 K C 2.015 178.620 176.600 0.008 0.000 1.052 17 K CA 0.842 57.135 56.287 0.008 0.000 0.945 17 K CB -0.122 32.381 32.500 0.004 0.000 0.722 17 K HN 0.071 nan 8.250 nan 0.000 0.443 18 L N 1.635 122.865 121.223 0.012 0.000 2.046 18 L HA -0.112 4.228 4.340 -0.000 0.000 0.208 18 L C 1.814 178.695 176.870 0.020 0.000 1.077 18 L CA 1.449 56.297 54.840 0.012 0.000 0.747 18 L CB -0.428 41.641 42.059 0.017 0.000 0.896 18 L HN 0.121 nan 8.230 nan 0.000 0.432 19 L N -0.493 120.749 121.223 0.031 0.000 1.990 19 L HA -0.257 4.083 4.340 -0.000 0.000 0.213 19 L C 2.623 179.513 176.870 0.033 0.000 1.072 19 L CA 1.834 56.700 54.840 0.044 0.000 0.755 19 L CB -0.609 41.483 42.059 0.054 0.000 0.889 19 L HN 0.340 nan 8.230 nan 0.000 0.432 20 E N 0.214 120.427 120.200 0.023 0.000 2.106 20 E HA -0.194 4.156 4.350 -0.000 0.000 0.192 20 E C 2.022 178.620 176.600 -0.003 0.000 0.984 20 E CA 1.483 57.892 56.400 0.015 0.000 0.806 20 E CB -0.111 29.595 29.700 0.011 0.000 0.750 20 E HN 0.384 nan 8.360 nan 0.000 0.458 21 A N 0.740 123.553 122.820 -0.012 0.000 1.930 21 A HA 0.053 4.373 4.320 -0.000 0.000 0.217 21 A C 2.439 179.986 177.584 -0.062 0.000 1.175 21 A CA 1.835 53.849 52.037 -0.039 0.000 0.627 21 A CB -0.949 18.031 19.000 -0.033 0.000 0.815 21 A HN 0.392 nan 8.150 nan 0.000 0.443 22 A N -0.194 122.611 122.820 -0.025 0.000 1.877 22 A HA -0.169 4.151 4.320 -0.000 0.000 0.216 22 A C 2.265 179.865 177.584 0.027 0.000 1.186 22 A CA 1.746 53.777 52.037 -0.009 0.000 0.620 22 A CB -0.495 18.522 19.000 0.028 0.000 0.822 22 A HN 0.541 nan 8.150 nan 0.000 0.443 23 R N -0.461 120.063 120.500 0.040 0.000 2.092 23 R HA -0.044 4.296 4.340 -0.000 0.000 0.231 23 R C 2.021 178.378 176.300 0.094 0.000 1.119 23 R CA 1.298 57.447 56.100 0.083 0.000 0.970 23 R CB -0.311 30.019 30.300 0.050 0.000 0.864 23 R HN 0.427 nan 8.270 nan 0.000 0.440 24 A N -0.213 122.597 122.820 -0.018 0.000 2.208 24 A HA 0.178 4.498 4.320 -0.000 0.000 0.209 24 A C 1.258 178.684 177.584 -0.263 0.000 1.161 24 A CA 0.729 52.733 52.037 -0.055 0.000 0.782 24 A CB -0.244 18.728 19.000 -0.047 0.000 0.816 24 A HN 0.571 nan 8.150 nan 0.000 0.477 25 G N -0.588 107.833 108.800 -0.631 0.000 2.221 25 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.265 25 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.265 25 G C -0.059 174.572 174.900 -0.448 0.000 1.041 25 G CA 0.371 44.767 45.100 -1.173 0.000 0.807 25 G HN 0.650 nan 8.290 nan 0.000 0.502 26 Q N 0.253 119.899 119.800 -0.257 0.000 2.566 26 Q HA 0.312 4.652 4.340 -0.000 0.000 0.221 26 Q C 0.843 176.777 176.000 -0.109 0.000 1.195 26 Q CA -0.524 55.194 55.803 -0.141 0.000 0.967 26 Q CB 0.589 29.272 28.738 -0.092 0.000 1.337 26 Q HN 0.349 nan 8.270 nan 0.000 0.553 27 D N 1.577 121.915 120.400 -0.102 0.000 2.087 27 D HA -0.193 4.447 4.640 -0.000 0.000 0.192 27 D C 0.891 177.164 176.300 -0.046 0.000 0.993 27 D CA 1.351 55.309 54.000 -0.069 0.000 0.828 27 D CB 0.185 40.953 40.800 -0.054 0.000 0.968 27 D HN 0.432 nan 8.370 nan 0.000 0.448 28 D N 0.300 120.677 120.400 -0.039 0.000 2.149 28 D HA -0.163 4.477 4.640 -0.000 0.000 0.198 28 D C 1.924 178.208 176.300 -0.026 0.000 0.990 28 D CA 0.885 54.868 54.000 -0.028 0.000 0.839 28 D CB -0.245 40.541 40.800 -0.024 0.000 0.948 28 D HN 0.404 nan 8.370 nan 0.000 0.460 29 E N 0.186 120.366 120.200 -0.033 0.000 2.072 29 E HA -0.123 4.227 4.350 -0.000 0.000 0.191 29 E C 2.082 178.668 176.600 -0.025 0.000 0.985 29 E CA 0.644 57.027 56.400 -0.028 0.000 0.801 29 E CB 0.158 29.839 29.700 -0.032 0.000 0.750 29 E HN -0.011 nan 8.360 nan 0.000 0.452 30 V N 1.279 121.174 119.914 -0.032 0.000 2.287 30 V HA -0.294 3.826 4.120 -0.000 0.000 0.248 30 V C 2.589 178.673 176.094 -0.016 0.000 1.053 30 V CA 2.258 64.544 62.300 -0.024 0.000 1.027 30 V CB -0.658 31.146 31.823 -0.031 0.000 0.646 30 V HN 0.314 nan 8.190 nan 0.000 0.447 31 R N 0.023 120.512 120.500 -0.018 0.000 2.094 31 R HA -0.196 4.144 4.340 -0.000 0.000 0.239 31 R C 2.276 178.570 176.300 -0.010 0.000 1.137 31 R CA 2.284 58.377 56.100 -0.013 0.000 0.943 31 R CB -0.441 29.850 30.300 -0.014 0.000 0.850 31 R HN 0.473 nan 8.270 nan 0.000 0.433 32 I N 0.859 121.423 120.570 -0.011 0.000 2.163 32 I HA -0.328 3.842 4.170 -0.000 0.000 0.243 32 I C 2.306 178.420 176.117 -0.005 0.000 1.085 32 I CA 1.319 62.614 61.300 -0.008 0.000 1.347 32 I CB -0.231 37.764 38.000 -0.009 0.000 1.044 32 I HN 0.255 nan 8.210 nan 0.000 0.408 33 L N -0.579 120.640 121.223 -0.006 0.000 2.046 33 L HA -0.222 4.118 4.340 -0.000 0.000 0.208 33 L C 2.565 179.435 176.870 0.000 0.000 1.077 33 L CA 1.505 56.344 54.840 -0.002 0.000 0.747 33 L CB -0.344 41.713 42.059 -0.002 0.000 0.896 33 L HN 0.269 nan 8.230 nan 0.000 0.432 34 M N -1.096 118.504 119.600 -0.001 0.000 2.236 34 M HA -0.068 4.412 4.480 -0.000 0.000 0.266 34 M C 2.377 178.678 176.300 0.001 0.000 1.070 34 M CA 1.391 56.692 55.300 0.002 0.000 1.137 34 M CB -0.339 32.262 32.600 0.001 0.000 1.378 34 M HN 0.247 nan 8.290 nan 0.000 0.426 35 A N 0.382 123.201 122.820 -0.001 0.000 2.131 35 A HA -0.113 4.207 4.320 -0.000 0.000 0.220 35 A C 1.492 179.076 177.584 -0.000 0.000 1.158 35 A CA 1.426 53.463 52.037 -0.001 0.000 0.665 35 A CB -0.526 18.473 19.000 -0.003 0.000 0.795 35 A HN 0.502 nan 8.150 nan 0.000 0.460 36 N N -1.589 117.112 118.700 0.000 0.000 2.200 36 N HA 0.239 4.979 4.740 -0.000 0.000 0.224 36 N C 0.815 176.327 175.510 0.002 0.000 1.179 36 N CA 0.867 53.918 53.050 0.001 0.000 0.877 36 N CB 1.004 39.490 38.487 0.000 0.000 1.072 36 N HN 0.556 nan 8.380 nan 0.000 0.519 37 G N 0.345 109.147 108.800 0.003 0.000 2.148 37 G HA2 -0.198 3.761 3.960 -0.000 0.000 0.203 37 G HA3 -0.198 3.761 3.960 -0.000 0.000 0.203 37 G C 0.229 175.133 174.900 0.007 0.000 0.993 37 G CA -0.071 45.032 45.100 0.005 0.000 0.661 37 G HN 0.510 nan 8.290 nan 0.000 0.518 38 A N 0.255 123.079 122.820 0.007 0.000 2.511 38 A HA 0.471 4.791 4.320 -0.000 0.000 0.242 38 A C 0.515 178.107 177.584 0.014 0.000 1.069 38 A CA 0.743 52.786 52.037 0.010 0.000 0.763 38 A CB 0.300 19.306 19.000 0.009 0.000 1.001 38 A HN 0.628 nan 8.150 nan 0.000 0.498 39 D N 2.346 122.756 120.400 0.017 0.000 2.342 39 D HA 0.153 4.793 4.640 -0.000 0.000 0.260 39 D C 1.361 177.677 176.300 0.027 0.000 1.278 39 D CA 0.396 54.409 54.000 0.021 0.000 0.910 39 D CB 0.504 41.317 40.800 0.022 0.000 1.079 39 D HN 0.414 nan 8.370 nan 0.000 0.496 40 V N 1.853 121.783 119.914 0.026 0.000 3.026 40 V HA -0.079 4.041 4.120 -0.000 0.000 0.265 40 V C 0.871 176.993 176.094 0.046 0.000 1.121 40 V CA 1.042 63.361 62.300 0.031 0.000 1.142 40 V CB -0.498 31.340 31.823 0.025 0.000 0.730 40 V HN 0.400 nan 8.190 nan 0.000 0.503 41 N N 1.243 119.971 118.700 0.046 0.000 2.273 41 N HA 0.454 5.194 4.740 -0.000 0.000 0.231 41 N C 0.612 176.160 175.510 0.063 0.000 1.134 41 N CA 0.599 53.686 53.050 0.061 0.000 0.856 41 N CB 0.749 39.268 38.487 0.053 0.000 1.068 41 N HN 0.647 nan 8.380 nan 0.000 0.510 42 A N 1.036 123.890 122.820 0.056 0.000 2.561 42 A HA 0.103 4.423 4.320 -0.000 0.000 0.234 42 A C 0.379 178.003 177.584 0.067 0.000 1.055 42 A CA 0.471 52.539 52.037 0.051 0.000 0.756 42 A CB 0.336 19.363 19.000 0.045 0.000 0.986 42 A HN 0.158 nan 8.150 nan 0.000 0.505 43 K N 1.557 121.987 120.400 0.051 0.000 2.324 43 K HA 0.369 4.689 4.320 -0.000 0.000 0.253 43 K C -0.828 175.791 176.600 0.031 0.000 0.932 43 K CA -0.831 55.484 56.287 0.046 0.000 0.799 43 K CB 1.657 34.170 32.500 0.023 0.000 1.154 43 K HN 0.869 nan 8.250 nan 0.000 0.425 44 D N 1.438 121.861 120.400 0.039 0.000 2.440 44 D HA -0.016 4.624 4.640 -0.000 0.000 0.269 44 D C 0.834 177.121 176.300 -0.023 0.000 1.249 44 D CA -0.360 53.655 54.000 0.025 0.000 1.055 44 D CB 0.503 41.344 40.800 0.068 0.000 1.104 44 D HN 0.508 nan 8.370 nan 0.000 0.561 45 K N -1.284 119.100 120.400 -0.027 0.000 2.280 45 K HA -0.111 4.209 4.320 -0.000 0.000 0.202 45 K C 0.136 176.673 176.600 -0.105 0.000 1.047 45 K CA 1.224 57.480 56.287 -0.051 0.000 0.942 45 K CB -0.130 32.348 32.500 -0.036 0.000 0.739 45 K HN 0.184 nan 8.250 nan 0.000 0.457 46 D N -0.053 120.247 120.400 -0.167 0.000 2.395 46 D HA 0.117 4.757 4.640 -0.000 0.000 0.213 46 D C 0.757 176.796 176.300 -0.436 0.000 1.110 46 D CA 0.646 54.456 54.000 -0.316 0.000 0.835 46 D CB 1.013 41.557 40.800 -0.426 0.000 0.965 46 D HN 0.485 nan 8.370 nan 0.000 0.505 47 G N 0.714 109.349 108.800 -0.274 0.000 2.176 47 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.253 47 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.253 47 G C 0.184 174.936 174.900 -0.245 0.000 0.979 47 G CA -0.305 44.660 45.100 -0.225 0.000 0.641 47 G HN 0.409 nan 8.290 nan 0.000 0.530 48 Y N 2.149 122.321 120.300 -0.213 0.000 2.511 48 Y HA 0.350 4.900 4.550 -0.000 0.000 0.332 48 Y C 1.723 177.612 175.900 -0.018 0.000 1.177 48 Y CA 0.321 58.259 58.100 -0.270 0.000 1.422 48 Y CB 0.711 39.096 38.460 -0.125 0.000 1.271 48 Y HN 0.305 nan 8.280 nan 0.000 0.550 49 T N -0.001 114.791 114.554 0.396 0.000 2.923 49 T HA 0.255 4.605 4.350 -0.000 0.000 0.281 49 T C -2.118 172.724 174.700 0.237 0.000 0.995 49 T CA -2.281 59.997 62.100 0.297 0.000 0.985 49 T CB 1.600 70.653 68.868 0.308 0.000 1.114 49 T HN 0.248 nan 8.240 nan 0.000 0.548 50 P HA -0.031 nan 4.420 nan 0.000 0.218 50 P C 1.618 178.969 177.300 0.086 0.000 1.148 50 P CA 0.284 63.442 63.100 0.096 0.000 0.822 50 P CB -0.049 31.688 31.700 0.062 0.000 0.784 51 L N -1.151 120.120 121.223 0.081 0.000 2.046 51 L HA -0.185 4.155 4.340 -0.000 0.000 0.208 51 L C 2.165 179.038 176.870 0.004 0.000 1.077 51 L CA 2.043 56.895 54.840 0.020 0.000 0.747 51 L CB -1.402 40.644 42.059 -0.023 0.000 0.896 51 L HN 0.030 nan 8.230 nan 0.000 0.432 52 H N -1.096 118.000 119.070 0.045 0.000 2.290 52 H HA -0.172 4.385 4.556 0.000 0.000 0.298 52 H C 2.185 177.442 175.328 -0.118 0.000 1.087 52 H CA 2.401 58.450 56.048 0.001 0.000 1.291 52 H CB -0.246 29.554 29.762 0.064 0.000 1.369 52 H HN 0.277 nan 8.280 nan 0.000 0.492 53 L N -0.501 120.737 121.223 0.025 0.000 2.056 53 L HA -0.111 4.229 4.340 -0.000 0.000 0.207 53 L C 2.724 179.597 176.870 0.004 0.000 1.078 53 L CA 0.824 55.631 54.840 -0.055 0.000 0.749 53 L CB -0.451 41.604 42.059 -0.007 0.000 0.901 53 L HN 0.339 nan 8.230 nan 0.000 0.433 54 A N 0.039 122.887 122.820 0.046 0.000 1.898 54 A HA -0.099 4.221 4.320 -0.000 0.000 0.216 54 A C 2.527 180.086 177.584 -0.043 0.000 1.181 54 A CA 1.548 53.631 52.037 0.077 0.000 0.620 54 A CB -0.618 18.428 19.000 0.077 0.000 0.819 54 A HN 0.375 nan 8.150 nan 0.000 0.442 55 A N -0.279 122.518 122.820 -0.037 0.000 1.902 55 A HA -0.158 4.162 4.320 -0.000 0.000 0.217 55 A C 2.264 179.839 177.584 -0.016 0.000 1.181 55 A CA 1.675 53.684 52.037 -0.046 0.000 0.623 55 A CB -0.508 18.479 19.000 -0.023 0.000 0.818 55 A HN 0.531 nan 8.150 nan 0.000 0.443 56 R N -0.515 119.982 120.500 -0.005 0.000 2.081 56 R HA -0.129 4.211 4.340 -0.000 0.000 0.235 56 R C 1.392 177.716 176.300 0.040 0.000 1.131 56 R CA 1.596 57.721 56.100 0.042 0.000 0.960 56 R CB -0.103 30.172 30.300 -0.042 0.000 0.856 56 R HN 0.422 nan 8.270 nan 0.000 0.436 57 E N -1.032 119.077 120.200 -0.151 0.000 2.442 57 E HA 0.048 4.398 4.350 -0.000 0.000 0.195 57 E C 0.913 177.077 176.600 -0.726 0.000 1.030 57 E CA 0.837 57.044 56.400 -0.322 0.000 0.869 57 E CB 0.683 30.178 29.700 -0.341 0.000 0.857 57 E HN 0.616 nan 8.360 nan 0.000 0.505 58 G N 2.001 110.242 108.800 -0.932 0.000 2.132 58 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.228 58 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.228 58 G C -0.122 174.406 174.900 -0.619 0.000 1.000 58 G CA -0.227 44.141 45.100 -1.219 0.000 0.693 58 G HN 0.281 nan 8.290 nan 0.000 0.515 59 H N 0.358 119.285 119.070 -0.238 0.000 2.982 59 H HA 0.315 4.871 4.556 -0.000 0.000 0.261 59 H C 1.631 176.893 175.328 -0.111 0.000 1.603 59 H CA 0.111 56.076 56.048 -0.137 0.000 1.398 59 H CB 0.742 30.449 29.762 -0.092 0.000 1.693 59 H HN 0.283 nan 8.280 nan 0.000 0.535 60 L N 2.458 123.667 121.223 -0.023 0.000 2.012 60 L HA -0.157 4.183 4.340 -0.000 0.000 0.210 60 L C 2.075 178.942 176.870 -0.004 0.000 1.073 60 L CA 1.790 56.612 54.840 -0.029 0.000 0.748 60 L CB -0.153 41.885 42.059 -0.035 0.000 0.891 60 L HN 0.459 nan 8.230 nan 0.000 0.431 61 E N -0.421 119.783 120.200 0.006 0.000 2.085 61 E HA -0.260 4.090 4.350 -0.000 0.000 0.194 61 E C 2.256 178.856 176.600 0.000 0.000 0.994 61 E CA 1.917 58.317 56.400 -0.000 0.000 0.801 61 E CB -0.249 29.449 29.700 -0.003 0.000 0.743 61 E HN 0.597 nan 8.360 nan 0.000 0.453 62 I N 0.444 121.020 120.570 0.009 0.000 2.179 62 I HA -0.262 3.908 4.170 -0.000 0.000 0.242 62 I C 2.422 178.544 176.117 0.008 0.000 1.088 62 I CA 0.669 61.972 61.300 0.005 0.000 1.357 62 I CB -0.288 37.717 38.000 0.008 0.000 1.051 62 I HN -0.012 nan 8.210 nan 0.000 0.409 63 V N 0.981 120.901 119.914 0.010 0.000 2.250 63 V HA -0.359 3.761 4.120 -0.000 0.000 0.250 63 V C 2.395 178.485 176.094 -0.007 0.000 1.060 63 V CA 2.261 64.559 62.300 -0.004 0.000 1.030 63 V CB -0.742 31.070 31.823 -0.018 0.000 0.643 63 V HN 0.464 nan 8.190 nan 0.000 0.445 64 E N -0.432 119.764 120.200 -0.007 0.000 2.051 64 E HA -0.184 4.166 4.350 -0.000 0.000 0.192 64 E C 2.220 178.817 176.600 -0.005 0.000 0.991 64 E CA 1.554 57.950 56.400 -0.008 0.000 0.799 64 E CB -0.282 29.413 29.700 -0.008 0.000 0.748 64 E HN 0.461 nan 8.360 nan 0.000 0.449 65 V N 1.448 121.360 119.914 -0.004 0.000 2.287 65 V HA -0.280 3.840 4.120 -0.000 0.000 0.248 65 V C 2.303 178.396 176.094 -0.001 0.000 1.053 65 V CA 1.602 63.900 62.300 -0.003 0.000 1.027 65 V CB -0.453 31.367 31.823 -0.005 0.000 0.646 65 V HN 0.268 nan 8.190 nan 0.000 0.447 66 L N -1.040 120.184 121.223 0.001 0.000 2.056 66 L HA -0.160 4.180 4.340 -0.000 0.000 0.207 66 L C 2.392 179.264 176.870 0.003 0.000 1.078 66 L CA 1.338 56.181 54.840 0.005 0.000 0.749 66 L CB -0.473 41.591 42.059 0.009 0.000 0.901 66 L HN 0.293 nan 8.230 nan 0.000 0.433 67 L N -0.281 120.941 121.223 -0.002 0.000 2.017 67 L HA -0.220 4.120 4.340 -0.000 0.000 0.208 67 L C 2.654 179.523 176.870 -0.001 0.000 1.073 67 L CA 1.387 56.225 54.840 -0.004 0.000 0.745 67 L CB -0.488 41.566 42.059 -0.008 0.000 0.894 67 L HN 0.236 nan 8.230 nan 0.000 0.432 68 K N 0.131 120.530 120.400 -0.001 0.000 2.209 68 K HA -0.078 4.242 4.320 -0.000 0.000 0.204 68 K C 1.901 178.502 176.600 0.001 0.000 1.048 68 K CA 1.250 57.537 56.287 -0.001 0.000 0.940 68 K CB -0.220 32.279 32.500 -0.002 0.000 0.729 68 K HN 0.269 nan 8.250 nan 0.000 0.451 69 A N 0.929 123.751 122.820 0.003 0.000 2.235 69 A HA 0.164 4.484 4.320 -0.000 0.000 0.208 69 A C 1.394 178.982 177.584 0.007 0.000 1.172 69 A CA 0.869 52.909 52.037 0.005 0.000 0.786 69 A CB -0.386 18.618 19.000 0.007 0.000 0.804 69 A HN 0.428 nan 8.150 nan 0.000 0.479 70 G N -1.792 107.012 108.800 0.006 0.000 2.132 70 G HA2 0.116 4.076 3.960 -0.000 0.000 0.228 70 G HA3 0.116 4.076 3.960 -0.000 0.000 0.228 70 G C 0.398 175.305 174.900 0.012 0.000 1.000 70 G CA 0.216 45.321 45.100 0.008 0.000 0.693 70 G HN 1.626 nan 8.290 nan 0.000 0.515 71 A N 0.096 122.923 122.820 0.012 0.000 2.565 71 A HA 0.406 4.726 4.320 -0.000 0.000 0.237 71 A C 0.720 178.313 177.584 0.016 0.000 1.053 71 A CA 0.813 52.861 52.037 0.018 0.000 0.755 71 A CB 0.265 19.275 19.000 0.017 0.000 0.980 71 A HN 0.665 nan 8.150 nan 0.000 0.506 72 D N 2.546 122.962 120.400 0.027 0.000 2.368 72 D HA 0.019 4.659 4.640 -0.000 0.000 0.268 72 D C 0.989 177.297 176.300 0.013 0.000 1.298 72 D CA 0.377 54.394 54.000 0.028 0.000 0.938 72 D CB 0.733 41.561 40.800 0.047 0.000 1.101 72 D HN 0.225 nan 8.370 nan 0.000 0.509 73 V N 4.431 124.345 119.914 -0.000 0.000 2.970 73 V HA -0.099 4.021 4.120 -0.000 0.000 0.260 73 V C 0.768 176.847 176.094 -0.025 0.000 1.100 73 V CA 1.225 63.511 62.300 -0.023 0.000 1.122 73 V CB -0.294 31.518 31.823 -0.018 0.000 0.721 73 V HN 0.484 nan 8.190 nan 0.000 0.483 74 N N 0.666 119.371 118.700 0.009 0.000 2.282 74 N HA 0.343 5.083 4.740 -0.000 0.000 0.240 74 N C 0.243 175.804 175.510 0.085 0.000 1.182 74 N CA 0.536 53.608 53.050 0.037 0.000 0.874 74 N CB 0.784 39.294 38.487 0.039 0.000 1.126 74 N HN 0.445 nan 8.380 nan 0.000 0.516 75 A N 1.044 123.920 122.820 0.093 0.000 2.531 75 A HA 0.127 4.447 4.320 -0.000 0.000 0.236 75 A C 0.373 178.162 177.584 0.343 0.000 1.062 75 A CA 0.437 52.594 52.037 0.199 0.000 0.760 75 A CB 0.344 19.492 19.000 0.247 0.000 0.995 75 A HN 0.129 nan 8.150 nan 0.000 0.501 76 K N 1.725 122.292 120.400 0.280 0.000 2.221 76 K HA 0.346 4.666 4.320 -0.000 0.000 0.258 76 K C -0.622 176.050 176.600 0.119 0.000 0.944 76 K CA -0.819 55.627 56.287 0.264 0.000 0.823 76 K CB 1.464 34.060 32.500 0.160 0.000 1.113 76 K HN 0.872 nan 8.250 nan 0.000 0.431 77 D N 1.652 122.053 120.400 0.002 0.000 2.398 77 D HA -0.055 4.585 4.640 -0.000 0.000 0.264 77 D C 0.794 176.988 176.300 -0.177 0.000 1.263 77 D CA -0.272 53.569 54.000 -0.264 0.000 1.037 77 D CB 0.492 40.938 40.800 -0.590 0.000 1.101 77 D HN 0.528 nan 8.370 nan 0.000 0.551 78 K N -1.349 118.894 120.400 -0.261 0.000 2.442 78 K HA -0.092 4.228 4.320 -0.000 0.000 0.198 78 K C -0.076 176.443 176.600 -0.134 0.000 1.042 78 K CA 1.064 57.247 56.287 -0.173 0.000 0.958 78 K CB -0.070 32.317 32.500 -0.189 0.000 0.766 78 K HN 0.167 nan 8.250 nan 0.000 0.474 79 D N -0.021 120.284 120.400 -0.158 0.000 2.431 79 D HA 0.128 4.768 4.640 -0.000 0.000 0.213 79 D C 0.685 176.998 176.300 0.021 0.000 1.130 79 D CA 0.585 54.521 54.000 -0.106 0.000 0.834 79 D CB 1.099 41.763 40.800 -0.226 0.000 0.985 79 D HN 0.444 nan 8.370 nan 0.000 0.504 80 G N 0.721 109.555 108.800 0.056 0.000 2.157 80 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.248 80 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.248 80 G C 0.115 175.135 174.900 0.199 0.000 0.979 80 G CA -0.399 44.774 45.100 0.121 0.000 0.650 80 G HN 0.409 nan 8.290 nan 0.000 0.529 81 Y N 2.250 122.529 120.300 -0.035 0.000 2.442 81 Y HA 0.368 4.918 4.550 0.000 0.000 0.330 81 Y C 1.679 177.825 175.900 0.410 0.000 1.129 81 Y CA 0.322 58.431 58.100 0.016 0.000 1.365 81 Y CB 0.802 39.332 38.460 0.116 0.000 1.233 81 Y HN 0.299 nan 8.280 nan 0.000 0.529 82 T N 0.729 115.672 114.554 0.648 0.000 2.927 82 T HA 0.241 4.591 4.350 -0.000 0.000 0.281 82 T C -2.094 172.715 174.700 0.182 0.000 0.998 82 T CA -2.316 60.016 62.100 0.386 0.000 1.019 82 T CB 1.682 70.681 68.868 0.218 0.000 1.061 82 T HN 0.277 nan 8.240 nan 0.000 0.518 83 P HA -0.057 nan 4.420 nan 0.000 0.218 83 P C 1.591 178.878 177.300 -0.023 0.000 1.148 83 P CA 0.311 63.306 63.100 -0.175 0.000 0.822 83 P CB -0.040 31.495 31.700 -0.274 0.000 0.784 84 L N -1.187 120.011 121.223 -0.043 0.000 2.083 84 L HA -0.170 4.170 4.340 -0.000 0.000 0.209 84 L C 2.125 178.949 176.870 -0.077 0.000 1.083 84 L CA 1.978 56.775 54.840 -0.072 0.000 0.752 84 L CB -1.416 40.571 42.059 -0.121 0.000 0.899 84 L HN 0.028 nan 8.230 nan 0.000 0.433 85 H N -0.988 118.049 119.070 -0.056 0.000 2.319 85 H HA -0.191 4.365 4.556 0.000 0.000 0.297 85 H C 2.188 177.471 175.328 -0.075 0.000 1.097 85 H CA 2.436 58.393 56.048 -0.151 0.000 1.285 85 H CB -0.192 29.318 29.762 -0.419 0.000 1.368 85 H HN 0.303 nan 8.280 nan 0.000 0.495 86 L N -0.487 120.838 121.223 0.170 0.000 2.027 86 L HA -0.125 4.215 4.340 -0.000 0.000 0.206 86 L C 2.794 179.719 176.870 0.091 0.000 1.074 86 L CA 0.814 55.758 54.840 0.173 0.000 0.745 86 L CB -0.503 41.676 42.059 0.200 0.000 0.898 86 L HN 0.341 nan 8.230 nan 0.000 0.433 87 A N 0.096 122.956 122.820 0.067 0.000 1.902 87 A HA -0.169 4.151 4.320 -0.000 0.000 0.217 87 A C 2.502 180.062 177.584 -0.039 0.000 1.181 87 A CA 1.794 53.866 52.037 0.058 0.000 0.623 87 A CB -0.667 18.356 19.000 0.038 0.000 0.818 87 A HN 0.407 nan 8.150 nan 0.000 0.443 88 A N -0.524 122.277 122.820 -0.032 0.000 1.898 88 A HA -0.113 4.207 4.320 -0.000 0.000 0.216 88 A C 2.260 179.841 177.584 -0.005 0.000 1.181 88 A CA 1.568 53.579 52.037 -0.044 0.000 0.620 88 A CB -0.464 18.520 19.000 -0.027 0.000 0.819 88 A HN 0.542 nan 8.150 nan 0.000 0.442 89 R N -0.437 120.082 120.500 0.032 0.000 2.075 89 R HA -0.114 4.226 4.340 -0.000 0.000 0.232 89 R C 1.515 177.859 176.300 0.072 0.000 1.126 89 R CA 1.528 57.683 56.100 0.092 0.000 0.963 89 R CB -0.138 30.221 30.300 0.098 0.000 0.858 89 R HN 0.394 nan 8.270 nan 0.000 0.435 90 E N -0.770 119.377 120.200 -0.090 0.000 2.358 90 E HA 0.006 4.356 4.350 -0.000 0.000 0.195 90 E C 0.953 177.172 176.600 -0.634 0.000 1.010 90 E CA 0.940 57.182 56.400 -0.264 0.000 0.856 90 E CB 0.373 29.901 29.700 -0.286 0.000 0.795 90 E HN 0.647 nan 8.360 nan 0.000 0.504 91 G N 1.890 110.209 108.800 -0.802 0.000 2.132 91 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.228 91 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.228 91 G C -0.159 174.371 174.900 -0.616 0.000 1.000 91 G CA -0.205 44.191 45.100 -1.173 0.000 0.693 91 G HN 0.273 nan 8.290 nan 0.000 0.515 92 H N 0.373 119.295 119.070 -0.248 0.000 3.118 92 H HA 0.306 4.862 4.556 -0.000 0.000 0.266 92 H C 1.573 176.825 175.328 -0.127 0.000 1.465 92 H CA 0.099 56.052 56.048 -0.158 0.000 1.460 92 H CB 0.964 30.651 29.762 -0.125 0.000 1.661 92 H HN 0.267 nan 8.280 nan 0.000 0.516 93 L N 3.148 124.355 121.223 -0.025 0.000 1.989 93 L HA -0.169 4.171 4.340 -0.000 0.000 0.211 93 L C 1.733 178.596 176.870 -0.012 0.000 1.071 93 L CA 1.823 56.643 54.840 -0.033 0.000 0.749 93 L CB -0.095 41.944 42.059 -0.035 0.000 0.890 93 L HN 0.347 nan 8.230 nan 0.000 0.431 94 E N -0.096 120.102 120.200 -0.003 0.000 2.085 94 E HA -0.213 4.137 4.350 -0.000 0.000 0.194 94 E C 2.198 178.791 176.600 -0.012 0.000 0.994 94 E CA 1.921 58.316 56.400 -0.009 0.000 0.801 94 E CB -0.398 29.296 29.700 -0.010 0.000 0.743 94 E HN 0.573 nan 8.360 nan 0.000 0.453 95 I N -0.024 120.542 120.570 -0.007 0.000 2.179 95 I HA -0.262 3.908 4.170 -0.000 0.000 0.242 95 I C 2.103 178.212 176.117 -0.014 0.000 1.088 95 I CA 0.738 62.029 61.300 -0.015 0.000 1.357 95 I CB -0.340 37.649 38.000 -0.018 0.000 1.051 95 I HN 0.010 nan 8.210 nan 0.000 0.409 96 V N 1.053 120.960 119.914 -0.010 0.000 2.278 96 V HA -0.343 3.777 4.120 -0.000 0.000 0.251 96 V C 2.394 178.473 176.094 -0.026 0.000 1.062 96 V CA 2.195 64.480 62.300 -0.025 0.000 1.038 96 V CB -0.727 31.076 31.823 -0.033 0.000 0.646 96 V HN 0.470 nan 8.190 nan 0.000 0.447 97 E N -0.513 119.674 120.200 -0.021 0.000 2.051 97 E HA -0.183 4.167 4.350 -0.000 0.000 0.192 97 E C 2.247 178.836 176.600 -0.018 0.000 0.991 97 E CA 1.497 57.886 56.400 -0.019 0.000 0.799 97 E CB -0.271 29.420 29.700 -0.016 0.000 0.748 97 E HN 0.444 nan 8.360 nan 0.000 0.449 98 V N 1.471 121.374 119.914 -0.018 0.000 2.343 98 V HA -0.251 3.869 4.120 -0.000 0.000 0.247 98 V C 2.285 178.367 176.094 -0.020 0.000 1.051 98 V CA 1.434 63.724 62.300 -0.018 0.000 1.036 98 V CB -0.369 31.444 31.823 -0.018 0.000 0.654 98 V HN 0.261 nan 8.190 nan 0.000 0.451 99 L N -0.953 120.255 121.223 -0.025 0.000 2.017 99 L HA -0.209 4.131 4.340 -0.000 0.000 0.208 99 L C 2.408 179.261 176.870 -0.028 0.000 1.073 99 L CA 1.578 56.400 54.840 -0.030 0.000 0.745 99 L CB -0.526 41.510 42.059 -0.039 0.000 0.894 99 L HN 0.296 nan 8.230 nan 0.000 0.432 100 L N -0.344 120.862 121.223 -0.028 0.000 2.017 100 L HA -0.265 4.075 4.340 -0.000 0.000 0.208 100 L C 2.735 179.593 176.870 -0.019 0.000 1.073 100 L CA 1.402 56.226 54.840 -0.026 0.000 0.745 100 L CB -0.511 41.533 42.059 -0.025 0.000 0.894 100 L HN 0.251 nan 8.230 nan 0.000 0.432 101 K N 0.211 120.601 120.400 -0.017 0.000 2.063 101 K HA -0.199 4.121 4.320 -0.000 0.000 0.208 101 K C 1.846 178.439 176.600 -0.012 0.000 1.048 101 K CA 1.494 57.773 56.287 -0.013 0.000 0.928 101 K CB -0.098 32.395 32.500 -0.012 0.000 0.713 101 K HN 0.315 nan 8.250 nan 0.000 0.442 102 A N -0.228 122.584 122.820 -0.013 0.000 2.235 102 A HA 0.130 4.450 4.320 -0.000 0.000 0.208 102 A C 1.156 178.734 177.584 -0.010 0.000 1.172 102 A CA 1.050 53.080 52.037 -0.011 0.000 0.786 102 A CB -0.276 18.716 19.000 -0.013 0.000 0.804 102 A HN 0.553 nan 8.150 nan 0.000 0.479 103 G N -2.256 106.537 108.800 -0.012 0.000 2.148 103 G HA2 0.157 4.117 3.960 -0.000 0.000 0.203 103 G HA3 0.157 4.117 3.960 -0.000 0.000 0.203 103 G C 0.397 175.289 174.900 -0.012 0.000 0.993 103 G CA 0.063 45.157 45.100 -0.010 0.000 0.661 103 G HN 1.603 nan 8.290 nan 0.000 0.518 104 A N 0.324 123.132 122.820 -0.020 0.000 2.584 104 A HA 0.399 4.718 4.320 -0.000 0.000 0.239 104 A C 0.604 178.173 177.584 -0.027 0.000 1.043 104 A CA 0.996 53.017 52.037 -0.027 0.000 0.756 104 A CB 0.216 19.191 19.000 -0.041 0.000 0.963 104 A HN 0.680 nan 8.150 nan 0.000 0.511 105 D N 2.660 123.047 120.400 -0.021 0.000 2.342 105 D HA 0.082 4.722 4.640 -0.000 0.000 0.260 105 D C 0.906 177.178 176.300 -0.046 0.000 1.278 105 D CA 0.222 54.211 54.000 -0.018 0.000 0.910 105 D CB 0.831 41.633 40.800 0.004 0.000 1.079 105 D HN 0.197 nan 8.370 nan 0.000 0.496 106 V N 4.472 124.360 119.914 -0.043 0.000 2.913 106 V HA -0.087 4.033 4.120 -0.000 0.000 0.260 106 V C 0.835 176.893 176.094 -0.060 0.000 1.098 106 V CA 1.246 63.509 62.300 -0.061 0.000 1.121 106 V CB -0.325 31.474 31.823 -0.040 0.000 0.714 106 V HN 0.518 nan 8.190 nan 0.000 0.487 107 N N 0.605 119.288 118.700 -0.030 0.000 2.234 107 N HA 0.308 5.048 4.740 -0.000 0.000 0.227 107 N C 0.382 175.908 175.510 0.027 0.000 1.151 107 N CA 0.567 53.618 53.050 0.002 0.000 0.865 107 N CB 0.744 39.240 38.487 0.015 0.000 1.066 107 N HN 0.446 nan 8.380 nan 0.000 0.515 108 A N 1.220 124.041 122.820 0.003 0.000 2.565 108 A HA 0.073 4.393 4.320 -0.000 0.000 0.237 108 A C 0.413 178.113 177.584 0.193 0.000 1.053 108 A CA 0.518 52.604 52.037 0.082 0.000 0.755 108 A CB 0.282 19.331 19.000 0.081 0.000 0.980 108 A HN 0.121 nan 8.150 nan 0.000 0.506 109 K N 1.583 122.108 120.400 0.209 0.000 2.164 109 K HA 0.368 4.688 4.320 -0.000 0.000 0.258 109 K C -0.526 176.180 176.600 0.176 0.000 0.951 109 K CA -0.804 55.611 56.287 0.213 0.000 0.844 109 K CB 1.411 33.972 32.500 0.102 0.000 1.099 109 K HN 0.884 nan 8.250 nan 0.000 0.435 110 D N 1.268 121.726 120.400 0.097 0.000 2.478 110 D HA -0.014 4.626 4.640 -0.000 0.000 0.274 110 D C 0.722 177.067 176.300 0.076 0.000 1.234 110 D CA -0.408 53.621 54.000 0.049 0.000 1.069 110 D CB 0.511 41.338 40.800 0.044 0.000 1.113 110 D HN 0.520 nan 8.370 nan 0.000 0.571 111 K N -1.128 119.321 120.400 0.081 0.000 2.442 111 K HA -0.107 4.213 4.320 -0.000 0.000 0.198 111 K C -0.185 176.418 176.600 0.004 0.000 1.044 111 K CA 1.051 57.357 56.287 0.032 0.000 0.948 111 K CB -0.099 32.410 32.500 0.016 0.000 0.762 111 K HN 0.166 nan 8.250 nan 0.000 0.472 112 D N 0.126 120.553 120.400 0.045 0.000 2.440 112 D HA 0.129 4.769 4.640 -0.000 0.000 0.216 112 D C 0.690 176.812 176.300 -0.296 0.000 1.150 112 D CA 0.585 54.544 54.000 -0.069 0.000 0.832 112 D CB 0.995 41.885 40.800 0.150 0.000 0.992 112 D HN 0.441 nan 8.370 nan 0.000 0.502 113 G N 0.703 109.400 108.800 -0.171 0.000 2.162 113 G HA2 -0.322 3.638 3.960 -0.000 0.000 0.260 113 G HA3 -0.322 3.638 3.960 -0.000 0.000 0.260 113 G C -0.008 174.713 174.900 -0.299 0.000 0.976 113 G CA -0.252 44.722 45.100 -0.211 0.000 0.655 113 G HN 0.356 nan 8.290 nan 0.000 0.533 114 Y N 2.077 122.294 120.300 -0.139 0.000 2.465 114 Y HA 0.426 4.976 4.550 -0.000 0.000 0.331 114 Y C 1.583 177.576 175.900 0.155 0.000 1.102 114 Y CA 0.563 58.561 58.100 -0.170 0.000 1.358 114 Y CB 0.821 39.243 38.460 -0.062 0.000 1.213 114 Y HN 0.292 nan 8.280 nan 0.000 0.525 115 T N 0.558 115.402 114.554 0.483 0.000 2.912 115 T HA 0.287 4.637 4.350 -0.000 0.000 0.280 115 T C -2.067 172.767 174.700 0.224 0.000 0.989 115 T CA -2.410 59.914 62.100 0.374 0.000 0.995 115 T CB 1.739 70.790 68.868 0.304 0.000 1.077 115 T HN 0.240 nan 8.240 nan 0.000 0.531 116 P HA -0.058 nan 4.420 nan 0.000 0.217 116 P C 1.601 178.914 177.300 0.022 0.000 1.148 116 P CA 0.366 63.395 63.100 -0.118 0.000 0.828 116 P CB -0.036 31.523 31.700 -0.235 0.000 0.783 117 L N -1.358 119.883 121.223 0.030 0.000 2.093 117 L HA -0.172 4.168 4.340 -0.000 0.000 0.208 117 L C 2.174 179.072 176.870 0.048 0.000 1.085 117 L CA 2.003 56.850 54.840 0.013 0.000 0.755 117 L CB -1.291 40.745 42.059 -0.037 0.000 0.904 117 L HN 0.017 nan 8.230 nan 0.000 0.435 118 H N -1.026 118.115 119.070 0.119 0.000 2.319 118 H HA -0.170 4.386 4.556 -0.000 0.000 0.299 118 H C 2.165 177.582 175.328 0.148 0.000 1.092 118 H CA 2.403 58.561 56.048 0.185 0.000 1.302 118 H CB -0.191 29.774 29.762 0.339 0.000 1.373 118 H HN 0.284 nan 8.280 nan 0.000 0.497 119 L N -0.492 120.883 121.223 0.252 0.000 2.056 119 L HA -0.114 4.226 4.340 -0.000 0.000 0.207 119 L C 2.781 179.712 176.870 0.101 0.000 1.078 119 L CA 0.822 55.743 54.840 0.136 0.000 0.749 119 L CB -0.579 41.535 42.059 0.093 0.000 0.901 119 L HN 0.339 nan 8.230 nan 0.000 0.433 120 A N 0.271 123.147 122.820 0.094 0.000 1.902 120 A HA -0.170 4.150 4.320 -0.000 0.000 0.217 120 A C 2.536 180.120 177.584 0.000 0.000 1.181 120 A CA 1.833 53.922 52.037 0.087 0.000 0.623 120 A CB -0.649 18.390 19.000 0.065 0.000 0.818 120 A HN 0.403 nan 8.150 nan 0.000 0.443 121 A N -0.512 122.320 122.820 0.021 0.000 1.873 121 A HA -0.143 4.177 4.320 -0.000 0.000 0.215 121 A C 2.260 179.872 177.584 0.046 0.000 1.186 121 A CA 1.629 53.671 52.037 0.009 0.000 0.616 121 A CB -0.547 18.480 19.000 0.045 0.000 0.823 121 A HN 0.521 nan 8.150 nan 0.000 0.442 122 R N -0.495 120.064 120.500 0.099 0.000 2.103 122 R HA -0.165 4.175 4.340 -0.000 0.000 0.242 122 R C 1.593 177.949 176.300 0.092 0.000 1.142 122 R CA 1.756 57.935 56.100 0.131 0.000 0.960 122 R CB -0.127 30.240 30.300 0.112 0.000 0.858 122 R HN 0.471 nan 8.270 nan 0.000 0.439 123 E N -1.383 118.770 120.200 -0.077 0.000 2.385 123 E HA 0.029 4.379 4.350 -0.000 0.000 0.194 123 E C 1.032 177.262 176.600 -0.617 0.000 1.013 123 E CA 0.906 57.155 56.400 -0.252 0.000 0.866 123 E CB 0.648 30.202 29.700 -0.244 0.000 0.832 123 E HN 0.631 nan 8.360 nan 0.000 0.500 124 G N 1.774 110.090 108.800 -0.807 0.000 2.144 124 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.218 124 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.218 124 G C -0.075 174.476 174.900 -0.580 0.000 0.988 124 G CA -0.260 44.182 45.100 -1.096 0.000 0.659 124 G HN 0.267 nan 8.290 nan 0.000 0.522 125 H N 0.696 119.629 119.070 -0.227 0.000 3.092 125 H HA 0.305 4.861 4.556 -0.000 0.000 0.263 125 H C 1.648 176.910 175.328 -0.109 0.000 1.611 125 H CA 0.174 56.138 56.048 -0.140 0.000 1.457 125 H CB 0.843 30.540 29.762 -0.109 0.000 1.731 125 H HN 0.275 nan 8.280 nan 0.000 0.532 126 L N 2.927 124.140 121.223 -0.015 0.000 2.012 126 L HA -0.185 4.155 4.340 -0.000 0.000 0.210 126 L C 1.711 178.585 176.870 0.006 0.000 1.073 126 L CA 1.831 56.662 54.840 -0.015 0.000 0.748 126 L CB -0.110 41.938 42.059 -0.019 0.000 0.891 126 L HN 0.329 nan 8.230 nan 0.000 0.431 127 E N -0.085 120.122 120.200 0.013 0.000 2.085 127 E HA -0.220 4.130 4.350 -0.000 0.000 0.194 127 E C 2.208 178.809 176.600 0.000 0.000 0.994 127 E CA 2.021 58.424 56.400 0.004 0.000 0.801 127 E CB -0.399 29.301 29.700 0.000 0.000 0.743 127 E HN 0.580 nan 8.360 nan 0.000 0.453 128 I N 0.056 120.629 120.570 0.005 0.000 2.226 128 I HA -0.253 3.917 4.170 -0.000 0.000 0.245 128 I C 2.091 178.209 176.117 0.001 0.000 1.100 128 I CA 0.676 61.973 61.300 -0.006 0.000 1.374 128 I CB -0.231 37.760 38.000 -0.016 0.000 1.057 128 I HN 0.012 nan 8.210 nan 0.000 0.413 129 V N 0.891 120.812 119.914 0.011 0.000 2.282 129 V HA -0.333 3.787 4.120 -0.000 0.000 0.249 129 V C 2.364 178.459 176.094 0.001 0.000 1.057 129 V CA 2.110 64.413 62.300 0.005 0.000 1.032 129 V CB -0.674 31.151 31.823 0.004 0.000 0.645 129 V HN 0.461 nan 8.190 nan 0.000 0.447 130 E N -0.456 119.745 120.200 0.001 0.000 2.077 130 E HA -0.176 4.174 4.350 -0.000 0.000 0.193 130 E C 2.246 178.843 176.600 -0.004 0.000 0.989 130 E CA 1.472 57.872 56.400 0.000 0.000 0.800 130 E CB -0.229 29.472 29.700 0.001 0.000 0.746 130 E HN 0.444 nan 8.360 nan 0.000 0.452 131 V N 1.424 121.334 119.914 -0.007 0.000 2.343 131 V HA -0.251 3.869 4.120 -0.000 0.000 0.247 131 V C 2.254 178.340 176.094 -0.015 0.000 1.051 131 V CA 1.441 63.734 62.300 -0.012 0.000 1.036 131 V CB -0.371 31.443 31.823 -0.015 0.000 0.654 131 V HN 0.271 nan 8.190 nan 0.000 0.451 132 L N -0.950 120.264 121.223 -0.016 0.000 2.093 132 L HA -0.168 4.172 4.340 -0.000 0.000 0.208 132 L C 2.364 179.224 176.870 -0.017 0.000 1.085 132 L CA 1.341 56.168 54.840 -0.021 0.000 0.755 132 L CB -0.488 41.557 42.059 -0.023 0.000 0.904 132 L HN 0.303 nan 8.230 nan 0.000 0.435 133 L N -0.383 120.833 121.223 -0.012 0.000 2.017 133 L HA -0.224 4.116 4.340 -0.000 0.000 0.208 133 L C 2.621 179.485 176.870 -0.010 0.000 1.073 133 L CA 1.402 56.236 54.840 -0.009 0.000 0.745 133 L CB -0.480 41.576 42.059 -0.005 0.000 0.894 133 L HN 0.193 nan 8.230 nan 0.000 0.432 134 K N 0.040 120.434 120.400 -0.009 0.000 2.152 134 K HA -0.133 4.187 4.320 -0.000 0.000 0.206 134 K C 1.861 178.455 176.600 -0.010 0.000 1.048 134 K CA 1.308 57.590 56.287 -0.009 0.000 0.933 134 K CB -0.166 32.329 32.500 -0.008 0.000 0.721 134 K HN 0.291 nan 8.250 nan 0.000 0.447 135 A N 0.219 123.031 122.820 -0.013 0.000 2.238 135 A HA 0.201 4.521 4.320 -0.000 0.000 0.208 135 A C 1.053 178.629 177.584 -0.013 0.000 1.177 135 A CA 0.732 52.761 52.037 -0.014 0.000 0.804 135 A CB -0.081 18.907 19.000 -0.019 0.000 0.823 135 A HN 0.384 nan 8.150 nan 0.000 0.482 136 G N -1.582 107.211 108.800 -0.012 0.000 2.164 136 G HA2 0.183 4.143 3.960 -0.000 0.000 0.212 136 G HA3 0.183 4.143 3.960 -0.000 0.000 0.212 136 G C 0.233 175.127 174.900 -0.011 0.000 1.031 136 G CA 0.066 45.160 45.100 -0.010 0.000 0.730 136 G HN 1.498 nan 8.290 nan 0.000 0.501 137 A N 0.120 122.932 122.820 -0.014 0.000 2.488 137 A HA 0.508 4.828 4.320 -0.000 0.000 0.249 137 A C 0.476 178.052 177.584 -0.013 0.000 1.083 137 A CA 0.508 52.536 52.037 -0.015 0.000 0.768 137 A CB 0.455 19.442 19.000 -0.020 0.000 1.017 137 A HN 0.547 nan 8.150 nan 0.000 0.496 138 D N 2.503 122.898 120.400 -0.007 0.000 2.336 138 D HA 0.196 4.836 4.640 -0.000 0.000 0.249 138 D C 1.293 177.581 176.300 -0.020 0.000 1.213 138 D CA 0.141 54.138 54.000 -0.006 0.000 0.870 138 D CB 0.884 41.689 40.800 0.009 0.000 1.076 138 D HN 0.364 nan 8.370 nan 0.000 0.483 139 V N 1.989 121.888 119.914 -0.024 0.000 3.141 139 V HA -0.039 4.081 4.120 -0.000 0.000 0.265 139 V C 0.978 177.055 176.094 -0.027 0.000 1.126 139 V CA 0.901 63.182 62.300 -0.031 0.000 1.141 139 V CB -0.475 31.334 31.823 -0.023 0.000 0.743 139 V HN 0.329 nan 8.190 nan 0.000 0.492 140 N N 1.306 119.998 118.700 -0.013 0.000 2.280 140 N HA 0.364 5.104 4.740 -0.000 0.000 0.192 140 N C 0.756 176.287 175.510 0.034 0.000 1.109 140 N CA 0.695 53.747 53.050 0.004 0.000 0.855 140 N CB 0.324 38.810 38.487 -0.001 0.000 0.974 140 N HN 0.648 nan 8.380 nan 0.000 0.482 141 A N 0.903 123.748 122.820 0.042 0.000 2.524 141 A HA 0.129 4.449 4.320 -0.000 0.000 0.250 141 A C 0.219 177.936 177.584 0.221 0.000 1.078 141 A CA 0.118 52.228 52.037 0.122 0.000 0.761 141 A CB 0.132 19.233 19.000 0.168 0.000 1.012 141 A HN 0.229 nan 8.150 nan 0.000 0.500 142 Q N 1.466 121.364 119.800 0.164 0.000 2.282 142 Q HA 0.398 4.738 4.340 -0.000 0.000 0.260 142 Q C -0.596 175.399 176.000 -0.007 0.000 0.964 142 Q CA -0.923 54.967 55.803 0.144 0.000 0.880 142 Q CB 1.736 30.516 28.738 0.071 0.000 1.286 142 Q HN 0.886 nan 8.270 nan 0.000 0.445 143 D N 0.777 121.083 120.400 -0.156 0.000 2.440 143 D HA -0.017 4.623 4.640 -0.000 0.000 0.269 143 D C 0.700 176.802 176.300 -0.330 0.000 1.249 143 D CA -0.464 53.251 54.000 -0.475 0.000 1.055 143 D CB 0.522 40.742 40.800 -0.968 0.000 1.104 143 D HN 0.550 nan 8.370 nan 0.000 0.561 144 K N -0.937 119.170 120.400 -0.488 0.000 2.360 144 K HA -0.068 4.252 4.320 -0.000 0.000 0.201 144 K C 0.947 177.243 176.600 -0.507 0.000 1.046 144 K CA 1.019 57.007 56.287 -0.498 0.000 0.945 144 K CB -0.514 31.600 32.500 -0.644 0.000 0.750 144 K HN 0.359 nan 8.250 nan 0.000 0.464 145 F N 0.692 120.576 119.950 -0.110 0.000 2.664 145 F HA 0.312 4.839 4.527 -0.000 0.000 0.303 145 F C 1.258 177.044 175.800 -0.023 0.000 1.092 145 F CA 0.048 58.021 58.000 -0.044 0.000 1.305 145 F CB 1.010 39.999 39.000 -0.018 0.000 1.054 145 F HN 0.262 nan 8.300 nan 0.000 0.565 146 G N 0.639 109.484 108.800 0.075 0.000 2.153 146 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.252 146 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.252 146 G C 0.233 175.202 174.900 0.116 0.000 0.994 146 G CA -0.227 44.917 45.100 0.073 0.000 0.698 146 G HN 0.148 nan 8.290 nan 0.000 0.521 147 K N 1.499 121.991 120.400 0.153 0.000 2.205 147 K HA 0.476 4.796 4.320 -0.000 0.000 0.279 147 K C 1.017 177.793 176.600 0.294 0.000 1.027 147 K CA 0.375 56.781 56.287 0.199 0.000 0.932 147 K CB 1.256 33.888 32.500 0.221 0.000 1.032 147 K HN 0.493 nan 8.250 nan 0.000 0.466 148 T N -0.760 113.938 114.554 0.240 0.000 2.881 148 T HA 0.270 4.620 4.350 -0.000 0.000 0.278 148 T C -1.845 172.895 174.700 0.068 0.000 0.982 148 T CA -1.886 60.316 62.100 0.170 0.000 0.989 148 T CB 1.200 70.142 68.868 0.122 0.000 1.058 148 T HN 0.115 nan 8.240 nan 0.000 0.529 149 P HA -0.029 nan 4.420 nan 0.000 0.216 149 P C 1.250 178.588 177.300 0.063 0.000 1.150 149 P CA 0.645 63.666 63.100 -0.132 0.000 0.837 149 P CB -0.160 31.417 31.700 -0.205 0.000 0.786 150 F N 1.226 121.158 119.950 -0.030 0.000 2.095 150 F HA -0.237 4.290 4.527 0.000 0.000 0.298 150 F C 1.687 177.506 175.800 0.031 0.000 1.104 150 F CA 1.803 59.806 58.000 0.005 0.000 1.232 150 F CB -0.731 38.268 39.000 -0.001 0.000 0.987 150 F HN -0.153 nan 8.300 nan 0.000 0.475 151 D N 0.657 121.133 120.400 0.126 0.000 2.104 151 D HA -0.207 4.433 4.640 -0.000 0.000 0.194 151 D C 2.471 178.760 176.300 -0.018 0.000 0.994 151 D CA 1.781 55.804 54.000 0.039 0.000 0.830 151 D CB -0.674 40.209 40.800 0.137 0.000 0.959 151 D HN 0.345 nan 8.370 nan 0.000 0.452 152 L N 0.581 121.844 121.223 0.067 0.000 2.083 152 L HA -0.136 4.204 4.340 -0.000 0.000 0.209 152 L C 2.556 179.434 176.870 0.013 0.000 1.083 152 L CA 1.032 55.922 54.840 0.084 0.000 0.752 152 L CB -0.517 41.662 42.059 0.199 0.000 0.899 152 L HN -0.017 nan 8.230 nan 0.000 0.433 153 A N 0.559 123.359 122.820 -0.033 0.000 1.898 153 A HA -0.147 4.173 4.320 -0.000 0.000 0.216 153 A C 2.202 179.676 177.584 -0.183 0.000 1.181 153 A CA 1.320 53.332 52.037 -0.041 0.000 0.620 153 A CB -0.528 18.431 19.000 -0.068 0.000 0.819 153 A HN 0.339 nan 8.150 nan 0.000 0.442 154 I N -1.115 119.264 120.570 -0.318 0.000 2.226 154 I HA -0.221 3.949 4.170 -0.000 0.000 0.245 154 I C 2.500 178.498 176.117 -0.198 0.000 1.100 154 I CA 1.291 62.411 61.300 -0.300 0.000 1.374 154 I CB -0.372 37.409 38.000 -0.366 0.000 1.057 154 I HN 0.244 nan 8.210 nan 0.000 0.413 155 R N 0.789 121.197 120.500 -0.153 0.000 2.316 155 R HA -0.065 4.275 4.340 -0.000 0.000 0.202 155 R C 1.010 177.218 176.300 -0.154 0.000 1.029 155 R CA 0.650 56.679 56.100 -0.118 0.000 1.018 155 R CB 0.080 30.340 30.300 -0.067 0.000 0.888 155 R HN 0.413 nan 8.270 nan 0.000 0.471 156 E N -1.232 118.820 120.200 -0.245 0.000 2.583 156 E HA 0.160 4.510 4.350 -0.000 0.000 0.213 156 E C 0.879 177.133 176.600 -0.577 0.000 0.989 156 E CA 0.472 56.615 56.400 -0.429 0.000 0.991 156 E CB 1.163 30.501 29.700 -0.602 0.000 1.040 156 E HN 0.294 nan 8.360 nan 0.000 0.481 157 G N 2.494 111.076 108.800 -0.363 0.000 2.155 157 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.257 157 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.257 157 G C 0.072 174.844 174.900 -0.213 0.000 0.983 157 G CA 0.130 45.077 45.100 -0.255 0.000 0.676 157 G HN 0.365 nan 8.290 nan 0.000 0.528 158 H N 1.114 120.131 119.070 -0.089 0.000 3.513 158 H HA 0.205 4.761 4.556 0.000 0.000 0.253 158 H C 1.525 176.806 175.328 -0.078 0.000 1.514 158 H CA 0.700 56.702 56.048 -0.078 0.000 1.565 158 H CB 0.052 29.766 29.762 -0.079 0.000 1.776 158 H HN 0.651 nan 8.280 nan 0.000 0.562 159 E N 1.099 121.320 120.200 0.034 0.000 2.158 159 E HA -0.107 4.243 4.350 -0.000 0.000 0.191 159 E C 0.907 177.528 176.600 0.034 0.000 0.982 159 E CA 0.406 56.811 56.400 0.008 0.000 0.823 159 E CB 0.387 30.087 29.700 0.000 0.000 0.766 159 E HN 0.469 nan 8.360 nan 0.000 0.468 160 D N 1.051 121.475 120.400 0.040 0.000 2.117 160 D HA -0.112 4.528 4.640 -0.000 0.000 0.197 160 D C 1.971 178.295 176.300 0.039 0.000 0.987 160 D CA 0.867 54.888 54.000 0.035 0.000 0.829 160 D CB -0.052 40.762 40.800 0.023 0.000 0.961 160 D HN 0.189 nan 8.370 nan 0.000 0.460 161 I N 1.034 121.627 120.570 0.039 0.000 2.286 161 I HA -0.199 3.971 4.170 -0.000 0.000 0.245 161 I C 2.480 178.641 176.117 0.073 0.000 1.104 161 I CA 0.754 62.077 61.300 0.038 0.000 1.397 161 I CB -0.161 37.848 38.000 0.014 0.000 1.072 161 I HN -0.095 nan 8.210 nan 0.000 0.417 162 A N 0.316 123.168 122.820 0.053 0.000 1.908 162 A HA -0.294 4.026 4.320 -0.000 0.000 0.218 162 A C 2.334 180.087 177.584 0.282 0.000 1.181 162 A CA 2.132 54.221 52.037 0.087 0.000 0.627 162 A CB -0.660 18.258 19.000 -0.136 0.000 0.818 162 A HN 0.517 nan 8.150 nan 0.000 0.445 163 E N -0.372 119.924 120.200 0.161 0.000 2.047 163 E HA -0.117 4.233 4.350 -0.000 0.000 0.191 163 E C 1.961 178.621 176.600 0.101 0.000 0.987 163 E CA 1.324 57.804 56.400 0.134 0.000 0.799 163 E CB -0.141 29.608 29.700 0.080 0.000 0.752 163 E HN 0.285 nan 8.360 nan 0.000 0.449 164 V N 1.492 121.454 119.914 0.079 0.000 2.332 164 V HA -0.278 3.841 4.120 -0.000 0.000 0.248 164 V C 2.488 178.619 176.094 0.061 0.000 1.055 164 V CA 1.537 63.870 62.300 0.054 0.000 1.038 164 V CB -0.355 31.492 31.823 0.039 0.000 0.651 164 V HN 0.342 nan 8.190 nan 0.000 0.450 165 L N -0.879 120.408 121.223 0.107 0.000 2.046 165 L HA -0.213 4.127 4.340 -0.000 0.000 0.208 165 L C 2.581 179.483 176.870 0.054 0.000 1.077 165 L CA 1.593 56.500 54.840 0.113 0.000 0.747 165 L CB -0.482 41.713 42.059 0.227 0.000 0.896 165 L HN 0.335 nan 8.230 nan 0.000 0.432 166 Q N 0.386 120.221 119.800 0.057 0.000 2.172 166 Q HA -0.149 4.191 4.340 -0.000 0.000 0.200 166 Q C 2.021 177.983 176.000 -0.062 0.000 0.964 166 Q CA 1.467 57.208 55.803 -0.104 0.000 0.855 166 Q CB 0.065 28.725 28.738 -0.131 0.000 0.918 166 Q HN 0.293 nan 8.270 nan 0.000 0.444 167 K N -0.906 119.487 120.400 -0.012 0.000 2.217 167 K HA 0.034 4.354 4.320 -0.000 0.000 0.202 167 K C 1.611 178.200 176.600 -0.018 0.000 1.051 167 K CA 0.888 57.168 56.287 -0.013 0.000 0.952 167 K CB 0.047 32.549 32.500 0.003 0.000 0.736 167 K HN 0.182 nan 8.250 nan 0.000 0.453 168 A N 1.340 124.150 122.820 -0.016 0.000 2.208 168 A HA 0.233 4.553 4.320 -0.000 0.000 0.209 168 A C 1.128 178.693 177.584 -0.030 0.000 1.161 168 A CA 0.315 52.342 52.037 -0.017 0.000 0.782 168 A CB -0.140 18.855 19.000 -0.008 0.000 0.816 168 A HN 0.270 nan 8.150 nan 0.000 0.477 169 A N 0.000 122.790 122.820 -0.050 0.000 2.254 169 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 169 A CA 0.000 51.997 52.037 -0.066 0.000 0.836 169 A CB 0.000 18.930 19.000 -0.116 0.000 0.831 169 A HN 0.000 nan 8.150 nan 0.000 0.486