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 1gh0_1_P DATA FIRST_RESID 1 DATA SEQUENCE MFDAFTKVVS QADTRGEMLS TAQIDALSQM VAESNKRLDV VNRITSNAST DATA SEQUENCE IVSNAARSLF AEQPQLIAPG GXAYTSRRMA ACLRDMEIIL RYVTYAVFAG DATA SEQUENCE DASVLEDRCL NGLRETYLAL GTPGSSVAVG VGKMKEAALA IVNDPAGITP DATA SEQUENCE GDCSALASEI AGYFDRAAAA VS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.064 176.300 -0.394 0.000 1.140 1 M CA 0.000 55.123 55.300 -0.294 0.000 0.988 1 M CB 0.000 32.541 32.600 -0.099 0.000 1.302 2 F N 0.973 120.938 119.950 0.025 0.000 2.538 2 F HA 0.747 5.274 4.527 0.000 0.000 0.325 2 F C -0.075 175.745 175.800 0.034 0.000 1.066 2 F CA -0.089 57.930 58.000 0.032 0.000 0.946 2 F CB 1.554 40.569 39.000 0.025 0.000 1.199 2 F HN 0.814 nan 8.300 nan 0.000 0.473 3 D N 0.309 120.869 120.400 0.268 0.000 2.569 3 D HA 0.533 5.173 4.640 0.000 0.000 0.266 3 D C 0.871 177.216 176.300 0.074 0.000 1.164 3 D CA -0.510 53.581 54.000 0.152 0.000 1.071 3 D CB 0.423 41.329 40.800 0.176 0.000 1.183 3 D HN 0.512 nan 8.370 nan 0.000 0.613 4 A N -0.769 121.988 122.820 -0.104 0.000 1.948 4 A HA -0.128 4.192 4.320 0.000 0.000 0.220 4 A C 1.895 179.306 177.584 -0.289 0.000 1.177 4 A CA 1.347 53.219 52.037 -0.275 0.000 0.636 4 A CB -1.107 17.590 19.000 -0.505 0.000 0.815 4 A HN 0.516 nan 8.150 nan 0.000 0.449 5 F N 0.581 120.539 119.950 0.015 0.000 2.074 5 F HA -0.093 4.434 4.527 -0.000 0.000 0.293 5 F C 2.984 178.789 175.800 0.009 0.000 1.116 5 F CA 1.751 59.755 58.000 0.006 0.000 1.212 5 F CB -1.296 37.710 39.000 0.009 0.000 0.998 5 F HN 0.305 nan 8.300 nan 0.000 0.471 6 T N -1.448 113.269 114.554 0.272 0.000 2.881 6 T HA -0.213 4.137 4.350 0.000 0.000 0.270 6 T C 1.875 176.577 174.700 0.002 0.000 1.068 6 T CA 1.403 63.635 62.100 0.219 0.000 1.131 6 T CB -0.337 68.756 68.868 0.374 0.000 0.871 6 T HN 0.007 nan 8.240 nan 0.000 0.479 7 K N 1.486 121.822 120.400 -0.107 0.000 2.032 7 K HA 0.006 4.326 4.320 0.000 0.000 0.209 7 K C 2.098 178.480 176.600 -0.363 0.000 1.048 7 K CA 1.533 57.528 56.287 -0.487 0.000 0.927 7 K CB -1.082 31.285 32.500 -0.221 0.000 0.712 7 K HN 0.344 nan 8.250 nan 0.000 0.441 8 V N 0.002 119.819 119.914 -0.161 0.000 2.358 8 V HA -0.166 3.954 4.120 0.000 0.000 0.246 8 V C 2.329 178.375 176.094 -0.080 0.000 1.047 8 V CA 1.522 63.761 62.300 -0.102 0.000 1.035 8 V CB -0.232 31.566 31.823 -0.041 0.000 0.658 8 V HN 0.135 nan 8.190 nan 0.000 0.452 9 V N -0.226 119.665 119.914 -0.039 0.000 2.407 9 V HA -0.255 3.865 4.120 0.000 0.000 0.248 9 V C 2.703 178.773 176.094 -0.039 0.000 1.055 9 V CA 2.349 64.644 62.300 -0.008 0.000 1.049 9 V CB -0.497 31.352 31.823 0.044 0.000 0.662 9 V HN 0.646 nan 8.190 nan 0.000 0.455 10 S N -0.694 114.936 115.700 -0.116 0.000 2.368 10 S HA -0.282 4.188 4.470 0.000 0.000 0.225 10 S C 1.998 176.529 174.600 -0.115 0.000 1.030 10 S CA 2.049 60.172 58.200 -0.129 0.000 0.999 10 S CB -0.166 62.772 63.200 -0.437 0.000 0.844 10 S HN 0.733 nan 8.310 nan 0.000 0.459 11 Q N 0.324 120.033 119.800 -0.152 0.000 2.123 11 Q HA 0.114 4.454 4.340 0.000 0.000 0.199 11 Q C 2.560 178.529 176.000 -0.052 0.000 0.966 11 Q CA 1.290 57.035 55.803 -0.097 0.000 0.845 11 Q CB -0.384 28.290 28.738 -0.106 0.000 0.907 11 Q HN 0.684 nan 8.270 nan 0.000 0.439 12 A N 1.265 124.059 122.820 -0.044 0.000 1.933 12 A HA -0.247 4.073 4.320 0.000 0.000 0.218 12 A C 1.694 179.270 177.584 -0.012 0.000 1.175 12 A CA 1.812 53.836 52.037 -0.023 0.000 0.628 12 A CB -0.581 18.410 19.000 -0.015 0.000 0.814 12 A HN 0.377 nan 8.150 nan 0.000 0.444 13 D N -0.970 119.425 120.400 -0.008 0.000 2.178 13 D HA -0.103 4.537 4.640 0.000 0.000 0.201 13 D C 1.792 178.094 176.300 0.004 0.000 0.980 13 D CA 1.783 55.785 54.000 0.004 0.000 0.842 13 D CB -0.100 40.710 40.800 0.015 0.000 0.948 13 D HN 0.359 nan 8.370 nan 0.000 0.472 14 T N -0.558 113.995 114.554 -0.002 0.000 2.915 14 T HA -0.036 4.314 4.350 0.000 0.000 0.269 14 T C 1.678 176.378 174.700 -0.001 0.000 1.071 14 T CA 0.715 62.816 62.100 0.001 0.000 1.132 14 T CB -0.037 68.829 68.868 -0.003 0.000 0.878 14 T HN 0.220 nan 8.240 nan 0.000 0.479 15 R N 0.392 120.890 120.500 -0.005 0.000 2.317 15 R HA 0.268 4.608 4.340 0.000 0.000 0.208 15 R C 1.587 177.886 176.300 -0.001 0.000 0.914 15 R CA 0.368 56.466 56.100 -0.004 0.000 1.060 15 R CB 0.211 30.507 30.300 -0.007 0.000 1.015 15 R HN 0.389 nan 8.270 nan 0.000 0.498 16 G N 2.871 111.671 108.800 0.000 0.000 2.249 16 G HA2 -0.312 3.648 3.960 0.000 0.000 0.273 16 G HA3 -0.312 3.648 3.960 0.000 0.000 0.273 16 G C -0.227 174.674 174.900 0.001 0.000 1.036 16 G CA 0.830 45.932 45.100 0.002 0.000 0.824 16 G HN 0.581 nan 8.290 nan 0.000 0.504 17 E N -1.266 118.934 120.200 -0.001 0.000 2.299 17 E HA 0.766 5.116 4.350 0.000 0.000 0.265 17 E C 0.076 176.676 176.600 -0.000 0.000 0.911 17 E CA -1.468 54.932 56.400 -0.001 0.000 0.789 17 E CB 1.314 31.013 29.700 -0.002 0.000 1.246 17 E HN 0.171 nan 8.360 nan 0.000 0.427 18 M N 1.474 121.075 119.600 0.001 0.000 2.247 18 M HA 0.185 4.665 4.480 0.000 0.000 0.326 18 M C -0.383 175.918 176.300 0.002 0.000 1.134 18 M CA -0.782 54.519 55.300 0.003 0.000 1.136 18 M CB 0.698 33.300 32.600 0.003 0.000 1.454 18 M HN 0.466 nan 8.290 nan 0.000 0.467 19 L N 1.400 122.626 121.223 0.005 0.000 2.483 19 L HA 0.081 4.421 4.340 0.000 0.000 0.276 19 L C 0.427 177.300 176.870 0.005 0.000 1.213 19 L CA 0.578 55.422 54.840 0.006 0.000 0.843 19 L CB 0.561 42.629 42.059 0.014 0.000 1.107 19 L HN 0.810 nan 8.230 nan 0.000 0.487 20 S N -0.130 115.572 115.700 0.003 0.000 2.652 20 S HA 0.241 4.711 4.470 0.000 0.000 0.270 20 S C 1.268 175.871 174.600 0.005 0.000 1.243 20 S CA -0.029 58.172 58.200 0.002 0.000 0.999 20 S CB 1.026 64.225 63.200 -0.000 0.000 0.973 20 S HN 0.764 nan 8.310 nan 0.000 0.544 21 T N -0.931 113.626 114.554 0.005 0.000 2.833 21 T HA -0.051 4.299 4.350 0.000 0.000 0.269 21 T C 1.956 176.660 174.700 0.006 0.000 1.054 21 T CA 1.017 63.121 62.100 0.006 0.000 1.135 21 T CB -0.988 67.882 68.868 0.004 0.000 0.869 21 T HN 0.875 nan 8.240 nan 0.000 0.466 22 A N 1.582 124.404 122.820 0.003 0.000 1.902 22 A HA -0.101 4.219 4.320 0.000 0.000 0.217 22 A C 2.456 180.041 177.584 0.001 0.000 1.181 22 A CA 1.660 53.698 52.037 0.001 0.000 0.623 22 A CB -0.892 18.107 19.000 -0.002 0.000 0.818 22 A HN 0.556 nan 8.150 nan 0.000 0.443 23 Q N -0.484 119.317 119.800 0.002 0.000 2.084 23 Q HA -0.072 4.268 4.340 0.000 0.000 0.202 23 Q C 1.968 177.976 176.000 0.014 0.000 0.978 23 Q CA 1.679 57.483 55.803 0.002 0.000 0.844 23 Q CB -0.279 28.460 28.738 0.002 0.000 0.898 23 Q HN 0.739 nan 8.270 nan 0.000 0.426 24 I N 0.598 121.181 120.570 0.021 0.000 2.315 24 I HA -0.253 3.917 4.170 0.000 0.000 0.248 24 I C 1.324 177.460 176.117 0.033 0.000 1.117 24 I CA 0.861 62.182 61.300 0.035 0.000 1.404 24 I CB -0.170 37.846 38.000 0.028 0.000 1.071 24 I HN 0.197 nan 8.210 nan 0.000 0.419 25 D N 1.018 121.429 120.400 0.019 0.000 2.178 25 D HA -0.093 4.547 4.640 0.000 0.000 0.202 25 D C 2.244 178.551 176.300 0.012 0.000 0.974 25 D CA 1.311 55.320 54.000 0.015 0.000 0.841 25 D CB -0.029 40.775 40.800 0.008 0.000 0.953 25 D HN 0.303 nan 8.370 nan 0.000 0.478 26 A N 0.413 123.236 122.820 0.005 0.000 1.930 26 A HA -0.086 4.234 4.320 0.000 0.000 0.217 26 A C 2.303 179.880 177.584 -0.012 0.000 1.175 26 A CA 0.756 52.789 52.037 -0.008 0.000 0.627 26 A CB -0.651 18.340 19.000 -0.016 0.000 0.815 26 A HN 0.211 nan 8.150 nan 0.000 0.443 27 L N 0.362 121.589 121.223 0.007 0.000 2.201 27 L HA -0.143 4.197 4.340 0.000 0.000 0.212 27 L C 2.776 179.679 176.870 0.054 0.000 1.105 27 L CA 1.337 56.187 54.840 0.017 0.000 0.775 27 L CB -0.263 41.865 42.059 0.114 0.000 0.913 27 L HN 0.504 nan 8.230 nan 0.000 0.440 28 S N -1.078 114.654 115.700 0.054 0.000 2.406 28 S HA -0.168 4.302 4.470 0.000 0.000 0.228 28 S C 1.812 176.428 174.600 0.028 0.000 1.020 28 S CA 0.553 58.785 58.200 0.053 0.000 0.965 28 S CB -0.290 62.934 63.200 0.040 0.000 0.798 28 S HN 0.454 nan 8.310 nan 0.000 0.488 29 Q N 0.849 120.655 119.800 0.010 0.000 2.181 29 Q HA -0.099 4.241 4.340 0.000 0.000 0.205 29 Q C 2.216 178.213 176.000 -0.005 0.000 0.980 29 Q CA 1.664 57.467 55.803 0.001 0.000 0.862 29 Q CB -0.449 28.285 28.738 -0.007 0.000 0.905 29 Q HN 0.799 nan 8.270 nan 0.000 0.429 30 M N -0.624 118.966 119.600 -0.017 0.000 2.236 30 M HA -0.078 4.402 4.480 0.000 0.000 0.266 30 M C 1.831 178.126 176.300 -0.008 0.000 1.070 30 M CA 1.224 56.502 55.300 -0.036 0.000 1.137 30 M CB 0.053 32.591 32.600 -0.103 0.000 1.378 30 M HN -0.066 nan 8.290 nan 0.000 0.426 31 V N 1.534 121.469 119.914 0.036 0.000 2.407 31 V HA -0.199 3.921 4.120 0.000 0.000 0.248 31 V C 2.886 179.002 176.094 0.037 0.000 1.055 31 V CA 1.823 64.166 62.300 0.071 0.000 1.049 31 V CB -1.439 30.452 31.823 0.113 0.000 0.662 31 V HN 0.695 nan 8.190 nan 0.000 0.455 32 A N -0.387 122.448 122.820 0.026 0.000 1.933 32 A HA -0.169 4.151 4.320 0.000 0.000 0.218 32 A C 1.978 179.569 177.584 0.012 0.000 1.175 32 A CA 1.482 53.530 52.037 0.017 0.000 0.628 32 A CB -0.241 18.767 19.000 0.013 0.000 0.814 32 A HN 0.585 nan 8.150 nan 0.000 0.444 33 E N 0.348 120.552 120.200 0.007 0.000 2.463 33 E HA 0.002 4.352 4.350 0.000 0.000 0.193 33 E C 1.728 178.331 176.600 0.005 0.000 1.041 33 E CA 0.640 57.043 56.400 0.005 0.000 0.879 33 E CB -0.053 29.646 29.700 -0.001 0.000 0.997 33 E HN 0.762 nan 8.360 nan 0.000 0.478 34 S N 1.295 116.998 115.700 0.005 0.000 2.400 34 S HA -0.193 4.277 4.470 0.000 0.000 0.232 34 S C 1.664 176.268 174.600 0.007 0.000 1.025 34 S CA 1.000 59.199 58.200 -0.001 0.000 0.993 34 S CB -0.160 63.042 63.200 0.003 0.000 0.808 34 S HN 0.123 nan 8.310 nan 0.000 0.478 35 N N 1.967 120.676 118.700 0.015 0.000 2.166 35 N HA 0.014 4.754 4.740 0.000 0.000 0.186 35 N C 1.649 177.176 175.510 0.027 0.000 1.019 35 N CA 1.297 54.360 53.050 0.022 0.000 0.856 35 N CB -0.331 38.168 38.487 0.021 0.000 0.993 35 N HN 0.601 nan 8.380 nan 0.000 0.426 36 K N 0.579 120.993 120.400 0.023 0.000 2.097 36 K HA -0.083 4.237 4.320 0.000 0.000 0.206 36 K C 2.058 178.681 176.600 0.038 0.000 1.049 36 K CA 0.708 57.012 56.287 0.028 0.000 0.933 36 K CB -0.020 32.492 32.500 0.021 0.000 0.717 36 K HN 0.158 nan 8.250 nan 0.000 0.442 37 R N 1.320 121.840 120.500 0.034 0.000 2.092 37 R HA -0.059 4.281 4.340 0.000 0.000 0.231 37 R C 2.093 178.436 176.300 0.073 0.000 1.119 37 R CA 0.889 57.017 56.100 0.048 0.000 0.970 37 R CB -0.082 30.231 30.300 0.021 0.000 0.864 37 R HN 0.124 nan 8.270 nan 0.000 0.440 38 L N 0.348 121.610 121.223 0.065 0.000 2.156 38 L HA -0.106 4.234 4.340 0.000 0.000 0.208 38 L C 1.861 178.788 176.870 0.095 0.000 1.095 38 L CA 0.824 55.724 54.840 0.100 0.000 0.770 38 L CB -0.382 41.727 42.059 0.084 0.000 0.914 38 L HN 0.193 nan 8.230 nan 0.000 0.439 39 D N -0.168 120.274 120.400 0.070 0.000 2.117 39 D HA -0.141 4.499 4.640 0.000 0.000 0.198 39 D C 2.331 178.672 176.300 0.069 0.000 0.982 39 D CA 1.001 55.037 54.000 0.061 0.000 0.828 39 D CB 0.108 40.936 40.800 0.046 0.000 0.967 39 D HN 0.048 nan 8.370 nan 0.000 0.464 40 V N 0.669 120.629 119.914 0.076 0.000 2.287 40 V HA -0.226 3.894 4.120 0.000 0.000 0.248 40 V C 2.629 178.785 176.094 0.103 0.000 1.053 40 V CA 1.176 63.528 62.300 0.087 0.000 1.027 40 V CB -0.203 31.675 31.823 0.092 0.000 0.646 40 V HN 0.034 nan 8.190 nan 0.000 0.447 41 V N 0.424 120.412 119.914 0.123 0.000 2.295 41 V HA -0.257 3.863 4.120 0.000 0.000 0.246 41 V C 2.331 178.484 176.094 0.098 0.000 1.049 41 V CA 2.409 64.790 62.300 0.135 0.000 1.024 41 V CB -1.010 30.940 31.823 0.211 0.000 0.648 41 V HN 0.708 nan 8.190 nan 0.000 0.447 42 N N 0.376 119.131 118.700 0.092 0.000 2.069 42 N HA -0.206 4.534 4.740 0.000 0.000 0.191 42 N C 1.955 177.497 175.510 0.054 0.000 1.031 42 N CA 1.839 54.929 53.050 0.067 0.000 0.852 42 N CB -0.205 38.319 38.487 0.063 0.000 1.018 42 N HN 0.375 nan 8.380 nan 0.000 0.423 43 R N -0.077 120.458 120.500 0.057 0.000 2.070 43 R HA 0.025 4.365 4.340 0.000 0.000 0.233 43 R C 2.334 178.665 176.300 0.052 0.000 1.137 43 R CA 1.614 57.744 56.100 0.049 0.000 0.945 43 R CB -0.408 29.922 30.300 0.050 0.000 0.845 43 R HN 0.314 nan 8.270 nan 0.000 0.430 44 I N 0.222 120.832 120.570 0.068 0.000 2.118 44 I HA -0.323 3.847 4.170 0.000 0.000 0.241 44 I C 2.081 178.229 176.117 0.052 0.000 1.070 44 I CA 1.647 62.992 61.300 0.076 0.000 1.327 44 I CB -0.718 37.346 38.000 0.106 0.000 1.034 44 I HN 0.267 nan 8.210 nan 0.000 0.405 45 T N 0.113 114.691 114.554 0.041 0.000 2.759 45 T HA -0.155 4.195 4.350 0.000 0.000 0.269 45 T C 2.000 176.710 174.700 0.017 0.000 1.042 45 T CA 1.730 63.841 62.100 0.019 0.000 1.140 45 T CB -0.199 68.678 68.868 0.015 0.000 0.864 45 T HN 0.267 nan 8.240 nan 0.000 0.455 46 S N 1.370 117.084 115.700 0.023 0.000 2.507 46 S HA 0.019 4.489 4.470 0.000 0.000 0.235 46 S C 1.232 175.843 174.600 0.018 0.000 0.988 46 S CA 0.595 58.807 58.200 0.019 0.000 0.944 46 S CB -0.182 63.031 63.200 0.022 0.000 0.762 46 S HN 0.510 nan 8.310 nan 0.000 0.526 47 N N 0.229 118.942 118.700 0.022 0.000 2.291 47 N HA 0.416 5.156 4.740 0.000 0.000 0.244 47 N C 1.083 176.606 175.510 0.021 0.000 1.216 47 N CA 0.304 53.366 53.050 0.020 0.000 0.879 47 N CB 0.391 38.892 38.487 0.022 0.000 1.167 47 N HN 0.215 nan 8.380 nan 0.000 0.515 48 A N 0.668 123.499 122.820 0.018 0.000 1.859 48 A HA -0.264 4.056 4.320 0.000 0.000 0.217 48 A C 2.318 179.912 177.584 0.015 0.000 1.198 48 A CA 2.377 54.424 52.037 0.016 0.000 0.629 48 A CB -1.064 17.936 19.000 0.001 0.000 0.830 48 A HN 0.423 nan 8.150 nan 0.000 0.446 49 S N -0.640 115.066 115.700 0.011 0.000 2.370 49 S HA -0.182 4.288 4.470 0.000 0.000 0.226 49 S C 1.860 176.468 174.600 0.013 0.000 1.033 49 S CA 2.226 60.434 58.200 0.013 0.000 1.011 49 S CB -1.372 61.835 63.200 0.011 0.000 0.852 49 S HN 0.593 nan 8.310 nan 0.000 0.457 50 T N 2.236 116.798 114.554 0.012 0.000 2.821 50 T HA 0.159 4.509 4.350 0.000 0.000 0.267 50 T C 1.805 176.509 174.700 0.006 0.000 1.046 50 T CA 1.242 63.348 62.100 0.009 0.000 1.139 50 T CB -0.514 68.359 68.868 0.008 0.000 0.871 50 T HN 0.386 nan 8.240 nan 0.000 0.454 51 I N 0.913 121.490 120.570 0.011 0.000 2.179 51 I HA -0.165 4.005 4.170 0.000 0.000 0.242 51 I C 2.533 178.653 176.117 0.005 0.000 1.088 51 I CA 1.050 62.356 61.300 0.010 0.000 1.357 51 I CB -0.380 37.639 38.000 0.032 0.000 1.051 51 I HN 0.078 nan 8.210 nan 0.000 0.409 52 V N -0.443 119.479 119.914 0.014 0.000 2.358 52 V HA -0.266 3.854 4.120 0.000 0.000 0.246 52 V C 2.505 178.598 176.094 -0.002 0.000 1.047 52 V CA 1.922 64.228 62.300 0.010 0.000 1.035 52 V CB -0.467 31.369 31.823 0.021 0.000 0.658 52 V HN 0.354 nan 8.190 nan 0.000 0.452 53 S N 0.620 116.324 115.700 0.007 0.000 2.365 53 S HA -0.230 4.240 4.470 0.000 0.000 0.221 53 S C 1.913 176.510 174.600 -0.005 0.000 1.037 53 S CA 2.003 60.210 58.200 0.013 0.000 1.060 53 S CB -0.485 62.726 63.200 0.017 0.000 0.974 53 S HN 0.649 nan 8.310 nan 0.000 0.427 54 N N 1.693 120.385 118.700 -0.013 0.000 2.166 54 N HA -0.025 4.715 4.740 0.000 0.000 0.186 54 N C 1.697 177.173 175.510 -0.057 0.000 1.019 54 N CA 1.209 54.244 53.050 -0.025 0.000 0.856 54 N CB -0.657 37.817 38.487 -0.021 0.000 0.993 54 N HN 0.428 nan 8.380 nan 0.000 0.426 55 A N 0.861 123.640 122.820 -0.069 0.000 1.930 55 A HA 0.113 4.433 4.320 0.000 0.000 0.217 55 A C 2.348 179.813 177.584 -0.198 0.000 1.175 55 A CA 1.669 53.641 52.037 -0.107 0.000 0.627 55 A CB -0.647 18.305 19.000 -0.081 0.000 0.815 55 A HN 0.319 nan 8.150 nan 0.000 0.443 56 A N 0.708 123.401 122.820 -0.210 0.000 1.825 56 A HA -0.125 4.195 4.320 0.000 0.000 0.214 56 A C 2.199 179.475 177.584 -0.514 0.000 1.206 56 A CA 1.958 53.731 52.037 -0.440 0.000 0.609 56 A CB -0.693 18.218 19.000 -0.150 0.000 0.851 56 A HN 0.619 nan 8.150 nan 0.000 0.445 57 R N 0.034 120.471 120.500 -0.104 0.000 2.154 57 R HA -0.164 4.176 4.340 0.000 0.000 0.248 57 R C 2.196 178.484 176.300 -0.019 0.000 1.155 57 R CA 2.416 58.552 56.100 0.059 0.000 0.979 57 R CB -0.599 29.745 30.300 0.073 0.000 0.869 57 R HN 0.468 nan 8.270 nan 0.000 0.452 58 S N 0.090 115.730 115.700 -0.100 0.000 2.357 58 S HA -0.102 4.368 4.470 0.000 0.000 0.221 58 S C 1.900 176.429 174.600 -0.117 0.000 1.031 58 S CA 0.926 59.077 58.200 -0.082 0.000 0.982 58 S CB -0.321 62.830 63.200 -0.082 0.000 0.853 58 S HN 0.459 nan 8.310 nan 0.000 0.458 59 L N 0.560 121.630 121.223 -0.254 0.000 2.083 59 L HA 0.106 4.446 4.340 0.000 0.000 0.209 59 L C 1.780 178.563 176.870 -0.145 0.000 1.083 59 L CA 1.918 56.601 54.840 -0.262 0.000 0.752 59 L CB -0.843 40.962 42.059 -0.423 0.000 0.899 59 L HN 0.317 nan 8.230 nan 0.000 0.433 60 F N 0.060 120.010 119.950 -0.001 0.000 2.407 60 F HA 0.072 4.599 4.527 0.000 0.000 0.299 60 F C 2.463 178.264 175.800 0.002 0.000 1.097 60 F CA 0.494 58.495 58.000 0.002 0.000 1.422 60 F CB -1.538 37.466 39.000 0.008 0.000 1.067 60 F HN 0.222 nan 8.300 nan 0.000 0.539 61 A N 0.026 122.927 122.820 0.135 0.000 1.897 61 A HA -0.110 4.210 4.320 0.000 0.000 0.215 61 A C 2.175 179.791 177.584 0.052 0.000 1.181 61 A CA 1.265 53.350 52.037 0.080 0.000 0.620 61 A CB -0.492 18.534 19.000 0.043 0.000 0.821 61 A HN 0.371 nan 8.150 nan 0.000 0.443 62 E N -0.041 120.179 120.200 0.032 0.000 2.046 62 E HA -0.108 4.242 4.350 0.000 0.000 0.190 62 E C 0.314 176.934 176.600 0.033 0.000 0.982 62 E CA 0.765 57.176 56.400 0.019 0.000 0.800 62 E CB -0.079 29.619 29.700 -0.003 0.000 0.756 62 E HN 0.687 nan 8.360 nan 0.000 0.449 63 Q N 0.942 120.775 119.800 0.056 0.000 2.626 63 Q HA 0.148 4.488 4.340 0.000 0.000 0.239 63 Q C -2.156 173.906 176.000 0.102 0.000 1.101 63 Q CA -1.634 54.209 55.803 0.067 0.000 0.918 63 Q CB 1.291 30.066 28.738 0.061 0.000 1.151 63 Q HN 0.068 nan 8.270 nan 0.000 0.531 64 P HA -0.163 nan 4.420 nan 0.000 0.230 64 P C 0.444 177.764 177.300 0.033 0.000 1.158 64 P CA 0.930 64.066 63.100 0.061 0.000 0.769 64 P CB 0.374 32.095 31.700 0.036 0.000 0.807 65 Q N -0.608 119.210 119.800 0.030 0.000 2.437 65 Q HA -0.038 4.302 4.340 0.000 0.000 0.210 65 Q C 1.925 177.936 176.000 0.017 0.000 0.972 65 Q CA 0.927 56.737 55.803 0.011 0.000 0.903 65 Q CB -1.016 27.727 28.738 0.010 0.000 0.967 65 Q HN 0.293 nan 8.270 nan 0.000 0.486 66 L N 0.180 121.432 121.223 0.048 0.000 2.131 66 L HA 0.020 4.360 4.340 0.000 0.000 0.206 66 L C 2.016 178.880 176.870 -0.011 0.000 1.087 66 L CA 0.924 55.796 54.840 0.054 0.000 0.767 66 L CB -0.376 41.782 42.059 0.165 0.000 0.917 66 L HN 0.362 nan 8.230 nan 0.000 0.441 67 I N -2.814 117.722 120.570 -0.056 0.000 3.883 67 I HA 0.312 4.482 4.170 0.000 0.000 0.326 67 I C 1.033 177.148 176.117 -0.004 0.000 1.283 67 I CA -0.424 60.824 61.300 -0.086 0.000 1.161 67 I CB -0.193 37.679 38.000 -0.213 0.000 1.012 67 I HN -0.047 nan 8.210 nan 0.000 0.421 68 A N 2.344 125.136 122.820 -0.047 0.000 2.388 68 A HA 0.515 4.835 4.320 0.000 0.000 0.257 68 A C -2.311 175.080 177.584 -0.322 0.000 1.095 68 A CA -1.276 50.682 52.037 -0.132 0.000 0.791 68 A CB -0.524 18.416 19.000 -0.100 0.000 1.029 68 A HN 0.089 nan 8.150 nan 0.000 0.489 69 P HA 0.119 nan 4.420 nan 0.000 0.259 69 P C 1.066 178.015 177.300 -0.584 0.000 1.163 69 P CA 2.270 64.610 63.100 -1.267 0.000 0.760 69 P CB 0.339 31.555 31.700 -0.807 0.000 0.762 70 G N 1.934 110.505 108.800 -0.382 0.000 2.195 70 G HA2 -0.168 3.792 3.960 0.000 0.000 0.246 70 G HA3 -0.168 3.792 3.960 0.000 0.000 0.246 70 G C 0.656 175.562 174.900 0.010 0.000 0.984 70 G CA -0.143 44.919 45.100 -0.063 0.000 0.633 70 G HN 0.880 nan 8.290 nan 0.000 0.525 74 Y N 2.706 122.946 120.300 -0.100 0.000 2.309 74 Y HA 0.472 5.022 4.550 0.000 0.000 0.327 74 Y C 0.703 176.562 175.900 -0.067 0.000 1.172 74 Y CA 1.195 59.239 58.100 -0.093 0.000 1.280 74 Y CB 0.617 39.036 38.460 -0.067 0.000 1.234 74 Y HN 1.366 nan 8.280 nan 0.000 0.512 75 T N 1.057 115.035 114.554 -0.959 0.000 0.541 75 T HA -0.165 4.185 4.350 0.000 0.000 0.774 75 T C 0.461 174.961 174.700 -0.333 0.000 0.992 75 T CA -0.032 61.633 62.100 -0.724 0.000 4.077 75 T CB -1.655 66.891 68.868 -0.537 0.000 2.303 75 T HN 0.769 nan 8.240 nan 0.000 0.398 76 S N 1.880 117.436 115.700 -0.241 0.000 2.365 76 S HA -0.227 4.243 4.470 0.000 0.000 0.225 76 S C 2.130 176.669 174.600 -0.101 0.000 1.039 76 S CA 2.035 60.151 58.200 -0.140 0.000 1.033 76 S CB -0.527 62.612 63.200 -0.102 0.000 0.887 76 S HN 1.066 nan 8.310 nan 0.000 0.447 77 R N 1.573 122.014 120.500 -0.098 0.000 2.081 77 R HA 0.039 4.379 4.340 0.000 0.000 0.235 77 R C 2.225 178.497 176.300 -0.046 0.000 1.131 77 R CA 1.373 57.438 56.100 -0.059 0.000 0.960 77 R CB -0.426 29.843 30.300 -0.051 0.000 0.856 77 R HN 0.226 nan 8.270 nan 0.000 0.436 78 R N -0.042 120.417 120.500 -0.068 0.000 2.092 78 R HA -0.079 4.261 4.340 0.000 0.000 0.231 78 R C 2.353 178.637 176.300 -0.026 0.000 1.119 78 R CA 1.802 57.880 56.100 -0.038 0.000 0.970 78 R CB -0.359 29.912 30.300 -0.047 0.000 0.864 78 R HN 0.279 nan 8.270 nan 0.000 0.440 79 M N 0.692 120.253 119.600 -0.065 0.000 2.086 79 M HA -0.065 4.415 4.480 0.000 0.000 0.261 79 M C 2.141 178.449 176.300 0.014 0.000 1.067 79 M CA 1.968 57.237 55.300 -0.052 0.000 1.116 79 M CB -0.307 32.225 32.600 -0.113 0.000 1.348 79 M HN 0.093 nan 8.290 nan 0.000 0.407 80 A N -0.012 122.807 122.820 -0.002 0.000 1.908 80 A HA 0.004 4.324 4.320 0.000 0.000 0.218 80 A C 2.390 179.997 177.584 0.038 0.000 1.181 80 A CA 2.173 54.221 52.037 0.019 0.000 0.627 80 A CB -1.520 17.482 19.000 0.002 0.000 0.818 80 A HN 0.706 nan 8.150 nan 0.000 0.445 81 A N -1.393 121.448 122.820 0.035 0.000 1.969 81 A HA -0.155 4.165 4.320 0.000 0.000 0.218 81 A C 2.348 179.980 177.584 0.080 0.000 1.169 81 A CA 1.581 53.650 52.037 0.054 0.000 0.635 81 A CB -1.267 17.762 19.000 0.049 0.000 0.810 81 A HN 0.774 nan 8.150 nan 0.000 0.445 82 C N -0.577 118.775 119.300 0.088 0.000 2.476 82 C HA 0.037 4.497 4.460 0.000 0.000 0.278 82 C C 2.588 177.652 174.990 0.123 0.000 1.274 82 C CA 1.077 60.166 59.018 0.119 0.000 1.713 82 C CB -1.491 26.353 27.740 0.174 0.000 2.039 82 C HN 0.584 nan 8.230 nan 0.000 0.484 83 L N 0.678 121.976 121.223 0.124 0.000 2.083 83 L HA -0.101 4.239 4.340 0.000 0.000 0.209 83 L C 2.985 179.899 176.870 0.074 0.000 1.083 83 L CA 1.694 56.596 54.840 0.102 0.000 0.752 83 L CB -0.846 41.272 42.059 0.099 0.000 0.899 83 L HN 0.397 nan 8.230 nan 0.000 0.433 84 R N 0.432 120.974 120.500 0.070 0.000 2.073 84 R HA -0.185 4.155 4.340 0.000 0.000 0.234 84 R C 1.791 178.135 176.300 0.074 0.000 1.134 84 R CA 2.027 58.163 56.100 0.061 0.000 0.952 84 R CB -0.188 30.145 30.300 0.056 0.000 0.850 84 R HN 0.281 nan 8.270 nan 0.000 0.433 85 D N 0.318 120.776 120.400 0.097 0.000 2.123 85 D HA -0.188 4.452 4.640 0.000 0.000 0.196 85 D C 2.006 178.370 176.300 0.107 0.000 0.992 85 D CA 1.408 55.482 54.000 0.123 0.000 0.833 85 D CB -0.126 40.788 40.800 0.190 0.000 0.954 85 D HN 0.264 nan 8.370 nan 0.000 0.455 86 M N 0.086 119.739 119.600 0.088 0.000 2.080 86 M HA -0.179 4.301 4.480 0.000 0.000 0.260 86 M C 2.285 178.621 176.300 0.060 0.000 1.068 86 M CA 1.326 56.668 55.300 0.071 0.000 1.109 86 M CB -0.635 31.993 32.600 0.046 0.000 1.342 86 M HN 0.091 nan 8.290 nan 0.000 0.405 87 E N 1.091 121.319 120.200 0.046 0.000 2.077 87 E HA -0.175 4.175 4.350 0.000 0.000 0.193 87 E C 1.863 178.465 176.600 0.003 0.000 0.989 87 E CA 1.269 57.682 56.400 0.021 0.000 0.800 87 E CB -0.177 29.532 29.700 0.014 0.000 0.746 87 E HN 0.485 nan 8.360 nan 0.000 0.452 88 I N 0.797 121.390 120.570 0.037 0.000 2.163 88 I HA -0.288 3.882 4.170 0.000 0.000 0.243 88 I C 2.430 178.613 176.117 0.110 0.000 1.085 88 I CA 1.179 62.522 61.300 0.072 0.000 1.347 88 I CB -0.227 37.852 38.000 0.131 0.000 1.044 88 I HN 0.257 nan 8.210 nan 0.000 0.408 89 I N 0.035 120.659 120.570 0.090 0.000 2.286 89 I HA -0.289 3.881 4.170 0.000 0.000 0.248 89 I C 2.487 178.600 176.117 -0.007 0.000 1.115 89 I CA 1.095 62.435 61.300 0.067 0.000 1.392 89 I CB -0.245 37.799 38.000 0.074 0.000 1.065 89 I HN 0.261 nan 8.210 nan 0.000 0.418 90 L N 1.027 122.245 121.223 -0.009 0.000 2.093 90 L HA -0.176 4.165 4.340 0.000 0.000 0.208 90 L C 2.606 179.376 176.870 -0.166 0.000 1.085 90 L CA 1.692 56.506 54.840 -0.044 0.000 0.755 90 L CB -0.628 41.451 42.059 0.033 0.000 0.904 90 L HN 0.069 nan 8.230 nan 0.000 0.435 91 R N -1.816 118.546 120.500 -0.229 0.000 2.070 91 R HA -0.228 4.112 4.340 0.000 0.000 0.233 91 R C 2.301 178.089 176.300 -0.854 0.000 1.137 91 R CA 2.099 57.892 56.100 -0.513 0.000 0.945 91 R CB -0.590 29.382 30.300 -0.546 0.000 0.845 91 R HN 0.409 nan 8.270 nan 0.000 0.430 92 Y N -0.270 119.695 120.300 -0.559 0.000 2.333 92 Y HA -0.164 4.386 4.550 0.000 0.000 0.290 92 Y C 2.216 177.923 175.900 -0.321 0.000 1.144 92 Y CA 1.097 58.921 58.100 -0.460 0.000 1.228 92 Y CB -0.083 38.250 38.460 -0.211 0.000 0.985 92 Y HN -0.070 nan 8.280 nan 0.000 0.542 93 V N -0.288 119.506 119.914 -0.201 0.000 2.358 93 V HA -0.304 3.816 4.120 0.000 0.000 0.246 93 V C 2.456 178.438 176.094 -0.185 0.000 1.047 93 V CA 2.421 64.563 62.300 -0.263 0.000 1.035 93 V CB -1.044 30.470 31.823 -0.514 0.000 0.658 93 V HN 0.643 nan 8.190 nan 0.000 0.452 94 T N -2.631 111.816 114.554 -0.178 0.000 2.867 94 T HA -0.227 4.123 4.350 0.000 0.000 0.268 94 T C 1.866 176.620 174.700 0.090 0.000 1.057 94 T CA 1.466 63.540 62.100 -0.044 0.000 1.136 94 T CB -0.501 68.327 68.868 -0.067 0.000 0.874 94 T HN 0.391 nan 8.240 nan 0.000 0.466 95 Y N 2.260 122.504 120.300 -0.094 0.000 2.181 95 Y HA 0.232 4.782 4.550 0.000 0.000 0.288 95 Y C 3.140 179.030 175.900 -0.017 0.000 1.146 95 Y CA -0.047 58.010 58.100 -0.071 0.000 1.164 95 Y CB -1.511 36.879 38.460 -0.117 0.000 0.982 95 Y HN 0.362 nan 8.280 nan 0.000 0.515 96 A N -0.218 122.608 122.820 0.009 0.000 1.908 96 A HA -0.148 4.172 4.320 0.000 0.000 0.218 96 A C 2.525 179.992 177.584 -0.194 0.000 1.181 96 A CA 2.121 53.980 52.037 -0.296 0.000 0.627 96 A CB -1.187 17.291 19.000 -0.869 0.000 0.818 96 A HN 0.232 nan 8.150 nan 0.000 0.445 97 V N -1.268 118.647 119.914 0.002 0.000 2.343 97 V HA -0.244 3.876 4.120 0.000 0.000 0.247 97 V C 2.290 178.509 176.094 0.209 0.000 1.051 97 V CA 2.098 64.540 62.300 0.236 0.000 1.036 97 V CB -0.999 30.970 31.823 0.243 0.000 0.654 97 V HN 0.641 nan 8.190 nan 0.000 0.451 98 F N 1.502 121.490 119.950 0.063 0.000 2.134 98 F HA -0.117 4.410 4.527 0.000 0.000 0.299 98 F C 2.193 178.020 175.800 0.045 0.000 1.097 98 F CA 1.605 59.640 58.000 0.058 0.000 1.264 98 F CB -0.269 38.767 39.000 0.061 0.000 1.001 98 F HN 0.074 nan 8.300 nan 0.000 0.479 99 A N -0.306 122.623 122.820 0.182 0.000 2.123 99 A HA 0.313 4.633 4.320 0.000 0.000 0.214 99 A C 1.835 179.413 177.584 -0.010 0.000 1.152 99 A CA 0.779 52.855 52.037 0.065 0.000 0.728 99 A CB -1.264 17.821 19.000 0.141 0.000 0.814 99 A HN 1.007 nan 8.150 nan 0.000 0.464 100 G N -0.889 107.925 108.800 0.024 0.000 2.176 100 G HA2 -0.184 3.776 3.960 0.000 0.000 0.252 100 G HA3 -0.184 3.776 3.960 0.000 0.000 0.252 100 G C -0.281 174.659 174.900 0.066 0.000 1.024 100 G CA 0.601 45.725 45.100 0.040 0.000 0.755 100 G HN 0.765 nan 8.290 nan 0.000 0.507 101 D N -2.100 118.333 120.400 0.056 0.000 2.886 101 D HA 0.668 5.308 4.640 0.000 0.000 0.216 101 D C 0.689 176.960 176.300 -0.048 0.000 1.256 101 D CA 0.416 54.454 54.000 0.063 0.000 0.844 101 D CB 0.762 41.613 40.800 0.084 0.000 1.669 101 D HN 0.506 nan 8.370 nan 0.000 0.513 102 A N 1.716 124.536 122.820 0.000 0.000 2.208 102 A HA 0.064 4.384 4.320 0.000 0.000 0.209 102 A C 1.909 179.482 177.584 -0.019 0.000 1.161 102 A CA 1.141 53.122 52.037 -0.094 0.000 0.782 102 A CB -0.555 18.499 19.000 0.090 0.000 0.816 102 A HN 0.559 nan 8.150 nan 0.000 0.477 103 S N -0.083 115.645 115.700 0.047 0.000 2.365 103 S HA -0.217 4.253 4.470 0.000 0.000 0.225 103 S C 1.814 176.426 174.600 0.020 0.000 1.039 103 S CA 1.551 59.787 58.200 0.061 0.000 1.033 103 S CB -1.217 62.063 63.200 0.133 0.000 0.887 103 S HN 0.601 nan 8.310 nan 0.000 0.447 104 V N 1.501 121.434 119.914 0.031 0.000 2.332 104 V HA -0.103 4.017 4.120 0.000 0.000 0.248 104 V C 2.370 178.512 176.094 0.079 0.000 1.055 104 V CA 2.085 64.431 62.300 0.076 0.000 1.038 104 V CB -0.599 31.308 31.823 0.140 0.000 0.651 104 V HN 0.563 nan 8.190 nan 0.000 0.450 105 L N 0.310 121.551 121.223 0.031 0.000 2.046 105 L HA -0.094 4.246 4.340 0.000 0.000 0.208 105 L C 2.492 179.303 176.870 -0.099 0.000 1.077 105 L CA 2.135 56.958 54.840 -0.029 0.000 0.747 105 L CB -0.958 41.051 42.059 -0.082 0.000 0.896 105 L HN 0.360 nan 8.230 nan 0.000 0.432 106 E N 0.087 120.254 120.200 -0.056 0.000 2.028 106 E HA -0.187 4.163 4.350 0.000 0.000 0.191 106 E C 1.879 178.431 176.600 -0.079 0.000 0.988 106 E CA 1.608 57.977 56.400 -0.051 0.000 0.799 106 E CB -0.380 29.315 29.700 -0.008 0.000 0.755 106 E HN 0.605 nan 8.360 nan 0.000 0.447 107 D N 0.494 120.855 120.400 -0.065 0.000 2.084 107 D HA -0.094 4.546 4.640 0.000 0.000 0.196 107 D C 1.936 178.168 176.300 -0.115 0.000 0.985 107 D CA 0.945 54.902 54.000 -0.072 0.000 0.826 107 D CB -0.286 40.484 40.800 -0.051 0.000 0.978 107 D HN 0.092 nan 8.370 nan 0.000 0.456 108 R N -0.583 119.832 120.500 -0.142 0.000 2.297 108 R HA 0.131 4.471 4.340 0.000 0.000 0.197 108 R C 1.559 177.537 176.300 -0.536 0.000 0.943 108 R CA 0.092 56.064 56.100 -0.212 0.000 1.038 108 R CB 0.253 30.548 30.300 -0.008 0.000 0.957 108 R HN 0.246 nan 8.270 nan 0.000 0.484 109 C N -0.911 118.045 119.300 -0.574 0.000 2.726 109 C HA 0.240 4.700 4.460 0.000 0.000 0.380 109 C C 2.138 176.933 174.990 -0.324 0.000 1.691 109 C CA -0.246 58.385 59.018 -0.645 0.000 2.388 109 C CB -0.378 26.815 27.740 -0.912 0.000 2.227 109 C HN 0.312 nan 8.230 nan 0.000 0.647 110 L N 2.078 123.163 121.223 -0.230 0.000 2.201 110 L HA 0.004 4.344 4.340 0.000 0.000 0.212 110 L C 0.660 177.456 176.870 -0.123 0.000 1.105 110 L CA 0.872 55.628 54.840 -0.140 0.000 0.775 110 L CB -0.951 41.058 42.059 -0.082 0.000 0.913 110 L HN 0.498 nan 8.230 nan 0.000 0.440 111 N N 1.155 119.782 118.700 -0.122 0.000 2.429 111 N HA 0.102 4.842 4.740 0.000 0.000 0.271 111 N C 0.914 176.361 175.510 -0.106 0.000 1.272 111 N CA 1.169 54.163 53.050 -0.094 0.000 0.921 111 N CB 0.543 38.981 38.487 -0.082 0.000 1.128 111 N HN 0.347 nan 8.380 nan 0.000 0.481 112 G N 2.922 111.667 108.800 -0.092 0.000 2.175 112 G HA2 -0.249 3.711 3.960 0.000 0.000 0.244 112 G HA3 -0.249 3.711 3.960 0.000 0.000 0.244 112 G C 0.805 175.617 174.900 -0.147 0.000 0.982 112 G CA 0.311 45.351 45.100 -0.099 0.000 0.641 112 G HN 0.539 nan 8.290 nan 0.000 0.527 113 L N -0.040 121.074 121.223 -0.181 0.000 2.023 113 L HA 0.034 4.374 4.340 0.000 0.000 0.205 113 L C 3.002 179.706 176.870 -0.276 0.000 1.073 113 L CA 2.189 56.841 54.840 -0.314 0.000 0.745 113 L CB -0.390 41.497 42.059 -0.287 0.000 0.900 113 L HN 0.487 nan 8.230 nan 0.000 0.435 114 R N 0.363 120.803 120.500 -0.100 0.000 2.113 114 R HA -0.266 4.074 4.340 0.000 0.000 0.244 114 R C 1.909 178.213 176.300 0.007 0.000 1.142 114 R CA 2.254 58.358 56.100 0.005 0.000 0.953 114 R CB -0.146 30.165 30.300 0.019 0.000 0.860 114 R HN 0.309 nan 8.270 nan 0.000 0.438 115 E N -0.272 119.908 120.200 -0.032 0.000 2.072 115 E HA -0.109 4.241 4.350 0.000 0.000 0.191 115 E C 2.050 178.637 176.600 -0.022 0.000 0.985 115 E CA 2.017 58.406 56.400 -0.018 0.000 0.801 115 E CB -0.291 29.391 29.700 -0.029 0.000 0.750 115 E HN 0.361 nan 8.360 nan 0.000 0.452 116 T N 0.234 114.734 114.554 -0.089 0.000 2.684 116 T HA -0.167 4.183 4.350 0.000 0.000 0.267 116 T C 1.346 176.056 174.700 0.016 0.000 1.036 116 T CA 1.304 63.349 62.100 -0.092 0.000 1.148 116 T CB -0.419 68.320 68.868 -0.217 0.000 0.863 116 T HN 0.142 nan 8.240 nan 0.000 0.436 117 Y N 1.229 121.533 120.300 0.006 0.000 2.224 117 Y HA 0.066 4.616 4.550 0.000 0.000 0.289 117 Y C 2.238 178.145 175.900 0.013 0.000 1.146 117 Y CA -0.181 57.926 58.100 0.012 0.000 1.182 117 Y CB -0.998 37.470 38.460 0.014 0.000 0.983 117 Y HN 0.180 nan 8.280 nan 0.000 0.524 118 L N -0.986 120.338 121.223 0.169 0.000 2.012 118 L HA -0.270 4.070 4.340 0.000 0.000 0.210 118 L C 2.666 179.581 176.870 0.074 0.000 1.073 118 L CA 1.283 56.181 54.840 0.098 0.000 0.748 118 L CB -0.898 41.200 42.059 0.064 0.000 0.891 118 L HN 0.194 nan 8.230 nan 0.000 0.431 119 A N 0.453 123.311 122.820 0.063 0.000 1.851 119 A HA -0.206 4.114 4.320 0.000 0.000 0.216 119 A C 2.104 179.722 177.584 0.058 0.000 1.195 119 A CA 1.785 53.850 52.037 0.047 0.000 0.622 119 A CB -0.930 18.089 19.000 0.032 0.000 0.831 119 A HN 0.396 nan 8.150 nan 0.000 0.444 120 L N -1.008 120.265 121.223 0.083 0.000 2.362 120 L HA 0.136 4.476 4.340 0.000 0.000 0.219 120 L C 1.740 178.653 176.870 0.070 0.000 1.134 120 L CA 0.742 55.632 54.840 0.083 0.000 0.807 120 L CB -0.666 41.465 42.059 0.119 0.000 0.927 120 L HN 0.639 nan 8.230 nan 0.000 0.447 121 G N -0.542 108.301 108.800 0.073 0.000 2.137 121 G HA2 -0.255 3.705 3.960 0.000 0.000 0.237 121 G HA3 -0.255 3.705 3.960 0.000 0.000 0.237 121 G C 0.303 175.222 174.900 0.032 0.000 1.002 121 G CA 0.224 45.353 45.100 0.049 0.000 0.702 121 G HN 0.261 nan 8.290 nan 0.000 0.515 122 T N 3.127 117.704 114.554 0.038 0.000 2.794 122 T HA 0.484 4.834 4.350 0.000 0.000 0.296 122 T C -1.812 172.821 174.700 -0.112 0.000 0.949 122 T CA -0.409 61.649 62.100 -0.070 0.000 1.101 122 T CB 1.649 70.404 68.868 -0.188 0.000 0.905 122 T HN 0.199 nan 8.240 nan 0.000 0.516 123 P HA 0.185 nan 4.420 nan 0.000 0.274 123 P C 1.079 178.299 177.300 -0.133 0.000 1.291 123 P CA -0.199 62.854 63.100 -0.080 0.000 0.815 123 P CB 0.630 32.304 31.700 -0.044 0.000 0.897 124 G N 3.667 112.422 108.800 -0.074 0.000 2.440 124 G HA2 -0.301 3.659 3.960 0.000 0.000 0.218 124 G HA3 -0.301 3.659 3.960 0.000 0.000 0.218 124 G C 1.691 176.582 174.900 -0.015 0.000 1.154 124 G CA 1.057 46.139 45.100 -0.030 0.000 0.767 124 G HN 0.543 nan 8.290 nan 0.000 0.552 125 S N 0.816 116.514 115.700 -0.004 0.000 2.380 125 S HA -0.177 4.293 4.470 0.000 0.000 0.229 125 S C 2.446 177.038 174.600 -0.014 0.000 1.043 125 S CA 2.257 60.457 58.200 0.001 0.000 1.038 125 S CB -0.585 62.616 63.200 0.002 0.000 0.872 125 S HN 0.252 nan 8.310 nan 0.000 0.456 126 S N 0.922 116.603 115.700 -0.033 0.000 2.383 126 S HA 0.012 4.482 4.470 0.000 0.000 0.227 126 S C 1.914 176.484 174.600 -0.051 0.000 1.026 126 S CA 1.147 59.325 58.200 -0.037 0.000 0.981 126 S CB -0.526 62.655 63.200 -0.032 0.000 0.818 126 S HN 0.463 nan 8.310 nan 0.000 0.472 127 V N 2.120 121.990 119.914 -0.072 0.000 2.407 127 V HA -0.187 3.933 4.120 0.000 0.000 0.248 127 V C 2.652 178.750 176.094 0.007 0.000 1.055 127 V CA 1.636 63.903 62.300 -0.054 0.000 1.049 127 V CB -1.217 30.555 31.823 -0.085 0.000 0.662 127 V HN 0.538 nan 8.190 nan 0.000 0.455 128 A N -0.197 122.634 122.820 0.018 0.000 1.933 128 A HA -0.152 4.168 4.320 0.000 0.000 0.218 128 A C 2.374 179.967 177.584 0.014 0.000 1.175 128 A CA 1.991 54.050 52.037 0.036 0.000 0.628 128 A CB -0.622 18.400 19.000 0.036 0.000 0.814 128 A HN 0.353 nan 8.150 nan 0.000 0.444 129 V N -0.190 119.718 119.914 -0.010 0.000 2.427 129 V HA -0.154 3.966 4.120 0.000 0.000 0.248 129 V C 2.749 178.817 176.094 -0.043 0.000 1.051 129 V CA 1.804 64.087 62.300 -0.028 0.000 1.048 129 V CB -1.298 30.503 31.823 -0.037 0.000 0.666 129 V HN 0.613 nan 8.190 nan 0.000 0.456 130 G N -0.226 108.546 108.800 -0.046 0.000 2.404 130 G HA2 -0.220 3.740 3.960 0.000 0.000 0.215 130 G HA3 -0.220 3.740 3.960 0.000 0.000 0.215 130 G C 1.796 176.688 174.900 -0.012 0.000 1.174 130 G CA 1.146 46.210 45.100 -0.060 0.000 0.780 130 G HN 0.454 nan 8.290 nan 0.000 0.537 131 V N 1.341 121.279 119.914 0.040 0.000 2.759 131 V HA 0.094 4.214 4.120 0.000 0.000 0.256 131 V C 2.553 178.683 176.094 0.059 0.000 1.080 131 V CA 2.411 64.781 62.300 0.118 0.000 1.101 131 V CB -0.607 31.321 31.823 0.176 0.000 0.698 131 V HN 0.304 nan 8.190 nan 0.000 0.477 132 G N -0.171 108.629 108.800 0.001 0.000 2.394 132 G HA2 -0.184 3.776 3.960 0.000 0.000 0.215 132 G HA3 -0.184 3.776 3.960 0.000 0.000 0.215 132 G C 1.623 176.454 174.900 -0.116 0.000 1.165 132 G CA 0.760 45.827 45.100 -0.054 0.000 0.784 132 G HN 0.540 nan 8.290 nan 0.000 0.535 133 K N -0.377 119.967 120.400 -0.093 0.000 2.148 133 K HA 0.130 4.450 4.320 0.000 0.000 0.204 133 K C 2.572 179.092 176.600 -0.133 0.000 1.050 133 K CA 0.785 57.008 56.287 -0.105 0.000 0.942 133 K CB -0.172 32.274 32.500 -0.091 0.000 0.724 133 K HN 0.279 nan 8.250 nan 0.000 0.446 134 M N 0.741 120.267 119.600 -0.124 0.000 2.156 134 M HA -0.151 4.329 4.480 0.000 0.000 0.264 134 M C 2.337 178.393 176.300 -0.406 0.000 1.067 134 M CA 1.389 56.618 55.300 -0.120 0.000 1.131 134 M CB -0.194 32.447 32.600 0.068 0.000 1.368 134 M HN 0.049 nan 8.290 nan 0.000 0.416 135 K N 1.063 120.998 120.400 -0.774 0.000 2.020 135 K HA -0.219 4.101 4.320 0.000 0.000 0.212 135 K C 1.581 177.795 176.600 -0.645 0.000 1.050 135 K CA 1.951 57.386 56.287 -1.421 0.000 0.929 135 K CB -0.086 31.832 32.500 -0.970 0.000 0.714 135 K HN 0.350 nan 8.250 nan 0.000 0.443 136 E N -0.023 119.961 120.200 -0.360 0.000 2.058 136 E HA -0.215 4.135 4.350 0.000 0.000 0.194 136 E C 2.054 178.558 176.600 -0.160 0.000 0.997 136 E CA 1.231 57.508 56.400 -0.206 0.000 0.801 136 E CB -0.204 29.412 29.700 -0.140 0.000 0.746 136 E HN 0.510 nan 8.360 nan 0.000 0.450 137 A N 1.410 124.139 122.820 -0.152 0.000 1.930 137 A HA -0.072 4.248 4.320 0.000 0.000 0.217 137 A C 2.361 179.904 177.584 -0.069 0.000 1.175 137 A CA 1.555 53.538 52.037 -0.089 0.000 0.627 137 A CB -0.546 18.414 19.000 -0.066 0.000 0.815 137 A HN 0.290 nan 8.150 nan 0.000 0.443 138 A N -0.322 122.436 122.820 -0.104 0.000 1.845 138 A HA -0.013 4.307 4.320 0.000 0.000 0.215 138 A C 1.974 179.558 177.584 0.001 0.000 1.195 138 A CA 1.711 53.743 52.037 -0.008 0.000 0.616 138 A CB -0.643 18.397 19.000 0.067 0.000 0.832 138 A HN 0.376 nan 8.150 nan 0.000 0.443 139 L N -0.212 120.979 121.223 -0.054 0.000 2.042 139 L HA -0.169 4.171 4.340 0.000 0.000 0.210 139 L C 2.995 179.856 176.870 -0.016 0.000 1.076 139 L CA 1.935 56.761 54.840 -0.022 0.000 0.749 139 L CB -1.386 40.640 42.059 -0.054 0.000 0.893 139 L HN 0.435 nan 8.230 nan 0.000 0.432 140 A N -0.865 121.935 122.820 -0.032 0.000 1.978 140 A HA -0.177 4.143 4.320 0.000 0.000 0.220 140 A C 2.344 179.925 177.584 -0.005 0.000 1.170 140 A CA 1.743 53.768 52.037 -0.021 0.000 0.636 140 A CB -0.615 18.368 19.000 -0.030 0.000 0.810 140 A HN 0.414 nan 8.150 nan 0.000 0.448 141 I N -1.211 119.360 120.570 0.002 0.000 2.406 141 I HA -0.119 4.051 4.170 0.000 0.000 0.249 141 I C 2.249 178.381 176.117 0.025 0.000 1.122 141 I CA 0.492 61.801 61.300 0.015 0.000 1.431 141 I CB -0.032 37.981 38.000 0.022 0.000 1.087 141 I HN 0.134 nan 8.210 nan 0.000 0.424 142 V N 1.145 121.079 119.914 0.033 0.000 2.358 142 V HA -0.216 3.904 4.120 0.000 0.000 0.246 142 V C 1.783 177.894 176.094 0.028 0.000 1.047 142 V CA 1.684 64.009 62.300 0.041 0.000 1.035 142 V CB -0.585 31.273 31.823 0.057 0.000 0.658 142 V HN 0.460 nan 8.190 nan 0.000 0.452 143 N N -0.217 118.494 118.700 0.019 0.000 2.461 143 N HA -0.028 4.712 4.740 0.000 0.000 0.188 143 N C 0.649 176.164 175.510 0.009 0.000 1.134 143 N CA 0.202 53.259 53.050 0.012 0.000 0.878 143 N CB -0.241 38.249 38.487 0.005 0.000 0.972 143 N HN 0.511 nan 8.380 nan 0.000 0.456 144 D N 1.761 122.167 120.400 0.011 0.000 2.450 144 D HA -0.009 4.631 4.640 0.000 0.000 0.247 144 D C -1.399 174.907 176.300 0.010 0.000 1.162 144 D CA -1.112 52.893 54.000 0.008 0.000 0.879 144 D CB 1.724 42.529 40.800 0.009 0.000 1.163 144 D HN 0.100 nan 8.370 nan 0.000 0.472 145 P HA 0.059 nan 4.420 nan 0.000 0.227 145 P C -0.071 177.234 177.300 0.008 0.000 1.161 145 P CA 0.078 63.183 63.100 0.008 0.000 0.788 145 P CB 0.154 31.857 31.700 0.005 0.000 0.822 146 A N 0.593 123.418 122.820 0.008 0.000 2.511 146 A HA 0.426 4.746 4.320 0.000 0.000 0.242 146 A C 1.474 179.064 177.584 0.010 0.000 1.069 146 A CA 0.532 52.574 52.037 0.008 0.000 0.763 146 A CB -1.257 17.747 19.000 0.007 0.000 1.001 146 A HN 0.346 nan 8.150 nan 0.000 0.498 147 G N 0.641 109.447 108.800 0.010 0.000 2.283 147 G HA2 -0.200 3.760 3.960 0.000 0.000 0.280 147 G HA3 -0.200 3.760 3.960 0.000 0.000 0.280 147 G C -0.089 174.819 174.900 0.013 0.000 1.029 147 G CA 0.926 46.032 45.100 0.011 0.000 0.840 147 G HN 1.425 nan 8.290 nan 0.000 0.505 148 I N -0.588 119.990 120.570 0.013 0.000 2.752 148 I HA 0.406 4.576 4.170 0.000 0.000 0.295 148 I C 0.343 176.467 176.117 0.013 0.000 1.219 148 I CA -0.730 60.579 61.300 0.014 0.000 1.030 148 I CB 1.713 39.723 38.000 0.017 0.000 1.259 148 I HN 0.001 nan 8.210 nan 0.000 0.423 149 T N 7.685 122.247 114.554 0.013 0.000 2.831 149 T HA 0.144 4.494 4.350 0.000 0.000 0.291 149 T C -2.322 172.385 174.700 0.011 0.000 0.981 149 T CA -0.258 61.849 62.100 0.011 0.000 1.174 149 T CB -0.250 68.625 68.868 0.012 0.000 0.929 149 T HN 0.311 nan 8.240 nan 0.000 0.532 150 P HA 0.418 nan 4.420 nan 0.000 0.264 150 P C 0.249 177.553 177.300 0.008 0.000 1.183 150 P CA 0.116 63.221 63.100 0.008 0.000 0.763 150 P CB 0.488 32.192 31.700 0.006 0.000 0.807 151 G N 0.845 109.650 108.800 0.008 0.000 2.430 151 G HA2 0.366 4.326 3.960 0.000 0.000 0.300 151 G HA3 0.366 4.326 3.960 0.000 0.000 0.300 151 G C -2.087 172.817 174.900 0.006 0.000 1.330 151 G CA -0.519 44.586 45.100 0.007 0.000 0.813 151 G HN 0.456 nan 8.290 nan 0.000 0.487 152 D N -0.667 119.737 120.400 0.005 0.000 2.329 152 D HA 0.498 5.138 4.640 0.000 0.000 0.232 152 D C 0.434 176.737 176.300 0.005 0.000 1.088 152 D CA -0.440 53.563 54.000 0.004 0.000 0.835 152 D CB 0.999 41.800 40.800 0.002 0.000 1.078 152 D HN 0.334 nan 8.370 nan 0.000 0.495 153 C N 2.883 122.187 119.300 0.007 0.000 2.863 153 C HA 0.123 4.583 4.460 0.000 0.000 0.284 153 C C 2.210 177.204 174.990 0.006 0.000 1.426 153 C CA 0.021 59.045 59.018 0.010 0.000 1.782 153 C CB -1.512 26.238 27.740 0.016 0.000 2.554 153 C HN 0.723 nan 8.230 nan 0.000 0.566 154 S N 2.135 117.835 115.700 0.001 0.000 2.368 154 S HA -0.129 4.341 4.470 0.000 0.000 0.225 154 S C 2.016 176.611 174.600 -0.008 0.000 1.030 154 S CA 1.581 59.779 58.200 -0.003 0.000 0.999 154 S CB -0.300 62.897 63.200 -0.005 0.000 0.844 154 S HN 0.615 nan 8.310 nan 0.000 0.459 155 A N 1.433 124.247 122.820 -0.010 0.000 1.933 155 A HA 0.107 4.427 4.320 0.000 0.000 0.218 155 A C 2.256 179.827 177.584 -0.021 0.000 1.175 155 A CA 1.561 53.588 52.037 -0.017 0.000 0.628 155 A CB -0.834 18.157 19.000 -0.015 0.000 0.814 155 A HN 0.572 nan 8.150 nan 0.000 0.444 156 L N -0.487 120.731 121.223 -0.008 0.000 2.072 156 L HA 0.087 4.427 4.340 0.000 0.000 0.205 156 L C 2.640 179.512 176.870 0.003 0.000 1.079 156 L CA 1.972 56.812 54.840 0.000 0.000 0.752 156 L CB -0.706 41.363 42.059 0.018 0.000 0.906 156 L HN 0.305 nan 8.230 nan 0.000 0.436 157 A N -1.040 121.785 122.820 0.008 0.000 2.019 157 A HA -0.200 4.120 4.320 0.000 0.000 0.219 157 A C 2.480 180.065 177.584 0.001 0.000 1.164 157 A CA 1.863 53.910 52.037 0.017 0.000 0.644 157 A CB -0.933 18.074 19.000 0.012 0.000 0.805 157 A HN 0.650 nan 8.150 nan 0.000 0.449 158 S N -0.774 114.912 115.700 -0.023 0.000 2.425 158 S HA -0.097 4.373 4.470 0.000 0.000 0.225 158 S C 1.832 176.373 174.600 -0.097 0.000 1.024 158 S CA 1.072 59.246 58.200 -0.043 0.000 0.951 158 S CB -0.286 62.889 63.200 -0.041 0.000 0.796 158 S HN 0.662 nan 8.310 nan 0.000 0.498 159 E N 1.099 121.221 120.200 -0.131 0.000 2.106 159 E HA -0.091 4.259 4.350 0.000 0.000 0.192 159 E C 1.942 178.269 176.600 -0.454 0.000 0.984 159 E CA 1.303 57.526 56.400 -0.295 0.000 0.806 159 E CB -0.257 29.318 29.700 -0.209 0.000 0.750 159 E HN 0.672 nan 8.360 nan 0.000 0.458 160 I N 1.017 121.498 120.570 -0.149 0.000 2.179 160 I HA -0.262 3.908 4.170 0.000 0.000 0.242 160 I C 2.647 178.852 176.117 0.147 0.000 1.088 160 I CA 1.040 62.364 61.300 0.040 0.000 1.357 160 I CB -0.424 37.683 38.000 0.177 0.000 1.051 160 I HN 0.166 nan 8.210 nan 0.000 0.409 161 A N 1.029 123.915 122.820 0.111 0.000 1.940 161 A HA -0.182 4.138 4.320 0.000 0.000 0.219 161 A C 2.423 180.074 177.584 0.111 0.000 1.176 161 A CA 2.049 54.175 52.037 0.148 0.000 0.631 161 A CB -1.476 17.547 19.000 0.039 0.000 0.814 161 A HN 0.495 nan 8.150 nan 0.000 0.446 162 G N -1.597 107.167 108.800 -0.060 0.000 2.418 162 G HA2 -0.207 3.753 3.960 0.000 0.000 0.217 162 G HA3 -0.207 3.753 3.960 0.000 0.000 0.217 162 G C 1.411 176.309 174.900 -0.004 0.000 1.158 162 G CA 1.216 46.260 45.100 -0.094 0.000 0.771 162 G HN 0.528 nan 8.290 nan 0.000 0.545 163 Y N -0.161 120.171 120.300 0.053 0.000 2.242 163 Y HA 0.110 4.660 4.550 0.000 0.000 0.291 163 Y C 2.463 178.342 175.900 -0.036 0.000 1.137 163 Y CA -0.127 57.959 58.100 -0.023 0.000 1.181 163 Y CB -0.897 37.502 38.460 -0.102 0.000 0.989 163 Y HN 0.167 nan 8.280 nan 0.000 0.527 164 F N 0.737 120.783 119.950 0.161 0.000 2.075 164 F HA -0.202 4.325 4.527 -0.000 0.000 0.297 164 F C 2.129 177.970 175.800 0.070 0.000 1.113 164 F CA 1.757 59.816 58.000 0.097 0.000 1.218 164 F CB -0.602 38.433 39.000 0.059 0.000 0.984 164 F HN 0.001 nan 8.300 nan 0.000 0.472 165 D N -0.400 120.151 120.400 0.252 0.000 2.182 165 D HA -0.150 4.490 4.640 0.000 0.000 0.201 165 D C 2.366 178.736 176.300 0.117 0.000 0.986 165 D CA 0.927 55.013 54.000 0.145 0.000 0.847 165 D CB -0.369 40.486 40.800 0.093 0.000 0.942 165 D HN 0.223 nan 8.370 nan 0.000 0.467 166 R N 0.343 120.918 120.500 0.124 0.000 2.073 166 R HA -0.077 4.263 4.340 0.000 0.000 0.234 166 R C 2.236 178.586 176.300 0.083 0.000 1.134 166 R CA 1.375 57.536 56.100 0.101 0.000 0.952 166 R CB -0.180 30.199 30.300 0.132 0.000 0.850 166 R HN 0.122 nan 8.270 nan 0.000 0.433 167 A N 0.703 123.577 122.820 0.089 0.000 1.898 167 A HA -0.069 4.251 4.320 0.000 0.000 0.216 167 A C 2.309 179.948 177.584 0.092 0.000 1.181 167 A CA 1.534 53.614 52.037 0.072 0.000 0.620 167 A CB -0.627 18.410 19.000 0.063 0.000 0.819 167 A HN 0.425 nan 8.150 nan 0.000 0.442 168 A N -0.183 122.706 122.820 0.116 0.000 1.940 168 A HA 0.134 4.454 4.320 0.000 0.000 0.219 168 A C 2.380 180.012 177.584 0.078 0.000 1.176 168 A CA 2.087 54.185 52.037 0.102 0.000 0.631 168 A CB -0.809 18.252 19.000 0.101 0.000 0.814 168 A HN 1.073 nan 8.150 nan 0.000 0.446 169 A N -0.771 122.091 122.820 0.070 0.000 2.123 169 A HA 0.424 4.744 4.320 0.000 0.000 0.214 169 A C 2.177 179.792 177.584 0.051 0.000 1.152 169 A CA 1.230 53.300 52.037 0.055 0.000 0.728 169 A CB -0.575 18.454 19.000 0.049 0.000 0.814 169 A HN 0.978 nan 8.150 nan 0.000 0.464 170 A N -0.355 122.496 122.820 0.052 0.000 2.209 170 A HA 0.258 4.578 4.320 0.000 0.000 0.212 170 A C 1.657 179.271 177.584 0.050 0.000 1.158 170 A CA 1.624 53.683 52.037 0.037 0.000 0.742 170 A CB -0.446 18.565 19.000 0.019 0.000 0.790 170 A HN 1.201 nan 8.150 nan 0.000 0.472 171 V N -4.010 115.954 119.914 0.084 0.000 3.359 171 V HA 0.173 4.293 4.120 0.000 0.000 0.270 171 V C 0.913 177.075 176.094 0.113 0.000 1.583 171 V CA 0.582 62.963 62.300 0.136 0.000 1.019 171 V CB -0.754 31.221 31.823 0.254 0.000 0.831 171 V HN 0.450 nan 8.190 nan 0.000 0.426 172 S N 0.000 115.747 115.700 0.078 0.000 2.498 172 S HA 0.000 4.470 4.470 0.000 0.000 0.327 172 S CA 0.000 58.233 58.200 0.055 0.000 1.107 172 S CB 0.000 63.227 63.200 0.044 0.000 0.593 172 S HN 0.000 nan 8.310 nan 0.000 0.517