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_V 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 0.000 176.081 176.300 -0.365 0.000 1.140 1 M CA 0.000 55.132 55.300 -0.280 0.000 0.988 1 M CB 0.000 32.545 32.600 -0.091 0.000 1.302 2 F N 0.866 120.834 119.950 0.029 0.000 2.541 2 F HA 0.812 5.339 4.527 0.000 0.000 0.331 2 F C -0.095 175.727 175.800 0.038 0.000 1.057 2 F CA -0.050 57.971 58.000 0.035 0.000 0.975 2 F CB 1.457 40.475 39.000 0.030 0.000 1.246 2 F HN 0.798 nan 8.300 nan 0.000 0.484 3 D N -0.176 120.393 120.400 0.281 0.000 2.497 3 D HA 0.521 5.161 4.640 0.000 0.000 0.243 3 D C 0.644 177.003 176.300 0.097 0.000 1.039 3 D CA -0.604 53.493 54.000 0.162 0.000 1.052 3 D CB 0.868 41.771 40.800 0.172 0.000 1.344 3 D HN 0.549 nan 8.370 nan 0.000 0.553 4 A N -0.243 122.549 122.820 -0.047 0.000 1.971 4 A HA -0.190 4.130 4.320 0.000 0.000 0.222 4 A C 1.817 179.255 177.584 -0.244 0.000 1.182 4 A CA 1.535 53.444 52.037 -0.215 0.000 0.649 4 A CB -1.110 17.634 19.000 -0.425 0.000 0.818 4 A HN 0.529 nan 8.150 nan 0.000 0.458 5 F N 0.421 120.377 119.950 0.011 0.000 2.098 5 F HA -0.088 4.439 4.527 0.000 0.000 0.294 5 F C 2.974 178.778 175.800 0.007 0.000 1.107 5 F CA 1.799 59.801 58.000 0.004 0.000 1.234 5 F CB -1.121 37.882 39.000 0.005 0.000 1.002 5 F HN 0.323 nan 8.300 nan 0.000 0.472 6 T N -1.756 112.951 114.554 0.254 0.000 2.962 6 T HA -0.156 4.194 4.350 0.000 0.000 0.270 6 T C 1.844 176.535 174.700 -0.014 0.000 1.088 6 T CA 1.201 63.421 62.100 0.199 0.000 1.127 6 T CB -0.276 68.800 68.868 0.348 0.000 0.883 6 T HN 0.002 nan 8.240 nan 0.000 0.493 7 K N 1.539 121.871 120.400 -0.114 0.000 2.057 7 K HA 0.023 4.343 4.320 0.000 0.000 0.207 7 K C 2.042 178.441 176.600 -0.336 0.000 1.049 7 K CA 1.358 57.364 56.287 -0.469 0.000 0.931 7 K CB -1.011 31.357 32.500 -0.220 0.000 0.714 7 K HN 0.328 nan 8.250 nan 0.000 0.440 8 V N -0.041 119.782 119.914 -0.152 0.000 2.358 8 V HA -0.181 3.939 4.120 0.000 0.000 0.246 8 V C 2.315 178.362 176.094 -0.078 0.000 1.047 8 V CA 1.557 63.798 62.300 -0.097 0.000 1.035 8 V CB -0.299 31.499 31.823 -0.041 0.000 0.658 8 V HN 0.133 nan 8.190 nan 0.000 0.452 9 V N 0.675 120.565 119.914 -0.040 0.000 2.287 9 V HA -0.273 3.847 4.120 0.000 0.000 0.248 9 V C 2.819 178.887 176.094 -0.043 0.000 1.053 9 V CA 2.488 64.781 62.300 -0.011 0.000 1.027 9 V CB -0.779 31.068 31.823 0.041 0.000 0.646 9 V HN 0.746 nan 8.190 nan 0.000 0.447 10 S N -0.277 115.354 115.700 -0.115 0.000 2.383 10 S HA -0.318 4.152 4.470 0.000 0.000 0.229 10 S C 1.925 176.460 174.600 -0.109 0.000 1.030 10 S CA 2.093 60.222 58.200 -0.119 0.000 1.002 10 S CB -0.384 62.606 63.200 -0.349 0.000 0.829 10 S HN 0.742 nan 8.310 nan 0.000 0.467 11 Q N 0.631 120.343 119.800 -0.147 0.000 2.123 11 Q HA 0.173 4.513 4.340 0.000 0.000 0.199 11 Q C 2.655 178.624 176.000 -0.051 0.000 0.966 11 Q CA 1.198 56.944 55.803 -0.095 0.000 0.845 11 Q CB -0.455 28.221 28.738 -0.104 0.000 0.907 11 Q HN 0.759 nan 8.270 nan 0.000 0.439 12 A N 1.386 124.179 122.820 -0.044 0.000 1.933 12 A HA -0.246 4.074 4.320 0.000 0.000 0.218 12 A C 1.693 179.270 177.584 -0.012 0.000 1.175 12 A CA 1.815 53.838 52.037 -0.022 0.000 0.628 12 A CB -0.565 18.426 19.000 -0.015 0.000 0.814 12 A HN 0.389 nan 8.150 nan 0.000 0.444 13 D N -0.306 120.089 120.400 -0.008 0.000 2.117 13 D HA -0.166 4.474 4.640 0.000 0.000 0.197 13 D C 2.105 178.408 176.300 0.004 0.000 0.987 13 D CA 2.342 56.344 54.000 0.004 0.000 0.829 13 D CB -0.218 40.591 40.800 0.016 0.000 0.961 13 D HN 0.471 nan 8.370 nan 0.000 0.460 14 T N -2.406 112.148 114.554 0.000 0.000 2.946 14 T HA -0.110 4.240 4.350 0.000 0.000 0.271 14 T C 1.772 176.472 174.700 0.001 0.000 1.104 14 T CA 0.733 62.835 62.100 0.003 0.000 1.114 14 T CB -0.272 68.597 68.868 0.001 0.000 0.867 14 T HN 0.146 nan 8.240 nan 0.000 0.513 15 R N 0.150 120.648 120.500 -0.003 0.000 2.397 15 R HA 0.353 4.693 4.340 0.000 0.000 0.241 15 R C 1.761 178.060 176.300 -0.001 0.000 0.914 15 R CA 0.277 56.375 56.100 -0.003 0.000 1.071 15 R CB 0.222 30.518 30.300 -0.007 0.000 1.116 15 R HN 0.504 nan 8.270 nan 0.000 0.524 16 G N 2.117 110.918 108.800 0.001 0.000 2.203 16 G HA2 -0.318 3.642 3.960 0.000 0.000 0.263 16 G HA3 -0.318 3.642 3.960 0.000 0.000 0.263 16 G C -0.252 174.649 174.900 0.002 0.000 1.012 16 G CA 0.652 45.754 45.100 0.003 0.000 0.749 16 G HN 0.411 nan 8.290 nan 0.000 0.512 17 E N -0.838 119.363 120.200 0.000 0.000 2.235 17 E HA 0.694 5.044 4.350 0.000 0.000 0.265 17 E C 0.486 177.086 176.600 0.001 0.000 0.940 17 E CA -0.973 55.427 56.400 -0.000 0.000 0.819 17 E CB 1.077 30.776 29.700 -0.002 0.000 1.206 17 E HN 0.290 nan 8.360 nan 0.000 0.409 18 M N 1.470 121.072 119.600 0.002 0.000 2.342 18 M HA 0.226 4.707 4.480 0.000 0.000 0.332 18 M C -0.452 175.850 176.300 0.003 0.000 1.166 18 M CA -0.993 54.309 55.300 0.004 0.000 1.086 18 M CB 0.684 33.286 32.600 0.004 0.000 1.541 18 M HN 0.266 nan 8.290 nan 0.000 0.462 19 L N 1.717 122.944 121.223 0.006 0.000 2.506 19 L HA -0.000 4.340 4.340 0.000 0.000 0.281 19 L C 0.558 177.431 176.870 0.006 0.000 1.228 19 L CA 0.650 55.495 54.840 0.007 0.000 0.850 19 L CB 0.417 42.486 42.059 0.016 0.000 1.110 19 L HN 0.805 nan 8.230 nan 0.000 0.496 20 S N -0.047 115.655 115.700 0.003 0.000 2.617 20 S HA 0.219 4.689 4.470 0.000 0.000 0.269 20 S C 1.305 175.909 174.600 0.005 0.000 1.292 20 S CA -0.088 58.114 58.200 0.002 0.000 1.010 20 S CB 0.999 64.198 63.200 -0.001 0.000 0.944 20 S HN 0.768 nan 8.310 nan 0.000 0.536 21 T N -0.542 114.015 114.554 0.005 0.000 2.849 21 T HA -0.109 4.241 4.350 0.000 0.000 0.270 21 T C 1.890 176.593 174.700 0.006 0.000 1.066 21 T CA 1.077 63.181 62.100 0.007 0.000 1.130 21 T CB -0.921 67.950 68.868 0.005 0.000 0.864 21 T HN 0.864 nan 8.240 nan 0.000 0.481 22 A N 1.959 124.781 122.820 0.003 0.000 1.873 22 A HA -0.110 4.210 4.320 0.000 0.000 0.215 22 A C 2.495 180.079 177.584 -0.000 0.000 1.186 22 A CA 1.503 53.540 52.037 -0.000 0.000 0.616 22 A CB -0.797 18.201 19.000 -0.003 0.000 0.823 22 A HN 0.622 nan 8.150 nan 0.000 0.442 23 Q N -0.535 119.265 119.800 -0.000 0.000 2.124 23 Q HA -0.101 4.239 4.340 0.000 0.000 0.202 23 Q C 2.004 178.010 176.000 0.011 0.000 0.977 23 Q CA 1.482 57.284 55.803 -0.001 0.000 0.850 23 Q CB -0.332 28.405 28.738 -0.002 0.000 0.901 23 Q HN 0.731 nan 8.270 nan 0.000 0.429 24 I N 0.855 121.437 120.570 0.020 0.000 2.315 24 I HA -0.238 3.932 4.170 0.000 0.000 0.248 24 I C 1.461 177.598 176.117 0.033 0.000 1.117 24 I CA 0.842 62.163 61.300 0.036 0.000 1.404 24 I CB -0.169 37.850 38.000 0.031 0.000 1.071 24 I HN 0.140 nan 8.210 nan 0.000 0.419 25 D N 1.147 121.557 120.400 0.018 0.000 2.117 25 D HA -0.122 4.518 4.640 0.000 0.000 0.198 25 D C 2.292 178.597 176.300 0.008 0.000 0.982 25 D CA 1.473 55.481 54.000 0.014 0.000 0.828 25 D CB -0.198 40.606 40.800 0.007 0.000 0.967 25 D HN 0.292 nan 8.370 nan 0.000 0.464 26 A N 0.861 123.680 122.820 -0.002 0.000 1.892 26 A HA -0.179 4.141 4.320 0.000 0.000 0.218 26 A C 2.348 179.917 177.584 -0.026 0.000 1.188 26 A CA 1.196 53.223 52.037 -0.017 0.000 0.631 26 A CB -0.970 18.015 19.000 -0.026 0.000 0.822 26 A HN 0.255 nan 8.150 nan 0.000 0.447 27 L N -0.760 120.455 121.223 -0.013 0.000 2.275 27 L HA -0.115 4.225 4.340 0.000 0.000 0.215 27 L C 2.753 179.651 176.870 0.047 0.000 1.119 27 L CA 1.087 55.917 54.840 -0.016 0.000 0.790 27 L CB -0.246 41.862 42.059 0.082 0.000 0.919 27 L HN 0.403 nan 8.230 nan 0.000 0.443 28 S N -0.824 114.905 115.700 0.047 0.000 2.377 28 S HA -0.150 4.320 4.470 0.000 0.000 0.223 28 S C 1.930 176.546 174.600 0.027 0.000 1.030 28 S CA 0.886 59.117 58.200 0.052 0.000 0.970 28 S CB 0.050 63.273 63.200 0.038 0.000 0.830 28 S HN 0.426 nan 8.310 nan 0.000 0.473 29 Q N 0.255 120.059 119.800 0.006 0.000 2.112 29 Q HA -0.166 4.174 4.340 0.000 0.000 0.206 29 Q C 2.244 178.238 176.000 -0.010 0.000 0.987 29 Q CA 1.509 57.310 55.803 -0.003 0.000 0.858 29 Q CB -0.253 28.478 28.738 -0.013 0.000 0.905 29 Q HN 0.494 nan 8.270 nan 0.000 0.420 30 M N 0.267 119.849 119.600 -0.029 0.000 2.159 30 M HA -0.156 4.324 4.480 0.000 0.000 0.263 30 M C 1.980 178.270 176.300 -0.016 0.000 1.063 30 M CA 1.272 56.541 55.300 -0.052 0.000 1.110 30 M CB -0.027 32.490 32.600 -0.138 0.000 1.374 30 M HN 0.111 nan 8.290 nan 0.000 0.411 31 V N 0.777 120.711 119.914 0.033 0.000 2.427 31 V HA -0.205 3.915 4.120 0.000 0.000 0.248 31 V C 2.636 178.754 176.094 0.040 0.000 1.051 31 V CA 1.699 64.044 62.300 0.076 0.000 1.048 31 V CB -1.379 30.517 31.823 0.122 0.000 0.666 31 V HN 0.613 nan 8.190 nan 0.000 0.456 32 A N -0.644 122.193 122.820 0.027 0.000 2.067 32 A HA -0.128 4.192 4.320 0.000 0.000 0.219 32 A C 1.919 179.511 177.584 0.013 0.000 1.158 32 A CA 1.247 53.295 52.037 0.018 0.000 0.661 32 A CB -0.209 18.800 19.000 0.014 0.000 0.801 32 A HN 0.594 nan 8.150 nan 0.000 0.452 33 E N 0.004 120.209 120.200 0.008 0.000 2.501 33 E HA 0.015 4.365 4.350 0.000 0.000 0.200 33 E C 1.587 178.190 176.600 0.006 0.000 1.016 33 E CA 0.627 57.030 56.400 0.005 0.000 0.921 33 E CB 0.141 29.841 29.700 -0.001 0.000 1.034 33 E HN 0.742 nan 8.360 nan 0.000 0.468 34 S N 1.091 116.795 115.700 0.007 0.000 2.383 34 S HA -0.231 4.239 4.470 0.000 0.000 0.229 34 S C 1.698 176.304 174.600 0.010 0.000 1.030 34 S CA 1.317 59.518 58.200 0.001 0.000 1.002 34 S CB -0.500 62.704 63.200 0.006 0.000 0.829 34 S HN 0.291 nan 8.310 nan 0.000 0.467 35 N N 1.846 120.557 118.700 0.018 0.000 2.094 35 N HA -0.127 4.613 4.740 0.000 0.000 0.191 35 N C 1.846 177.375 175.510 0.030 0.000 1.023 35 N CA 1.572 54.637 53.050 0.025 0.000 0.857 35 N CB -0.186 38.314 38.487 0.023 0.000 1.013 35 N HN 0.531 nan 8.380 nan 0.000 0.426 36 K N 0.864 121.279 120.400 0.026 0.000 2.057 36 K HA -0.167 4.153 4.320 0.000 0.000 0.207 36 K C 2.119 178.744 176.600 0.041 0.000 1.049 36 K CA 0.808 57.113 56.287 0.031 0.000 0.931 36 K CB -0.200 32.314 32.500 0.024 0.000 0.714 36 K HN 0.207 nan 8.250 nan 0.000 0.440 37 R N 1.614 122.136 120.500 0.036 0.000 2.083 37 R HA -0.120 4.220 4.340 0.000 0.000 0.237 37 R C 2.270 178.614 176.300 0.073 0.000 1.137 37 R CA 1.260 57.389 56.100 0.047 0.000 0.951 37 R CB -0.299 30.010 30.300 0.015 0.000 0.851 37 R HN 0.127 nan 8.270 nan 0.000 0.434 38 L N 0.504 121.767 121.223 0.066 0.000 2.141 38 L HA -0.161 4.179 4.340 0.000 0.000 0.209 38 L C 1.974 178.905 176.870 0.101 0.000 1.094 38 L CA 1.003 55.907 54.840 0.106 0.000 0.763 38 L CB -0.461 41.653 42.059 0.091 0.000 0.908 38 L HN 0.261 nan 8.230 nan 0.000 0.437 39 D N -0.049 120.395 120.400 0.074 0.000 2.144 39 D HA -0.134 4.506 4.640 0.000 0.000 0.200 39 D C 2.296 178.639 176.300 0.071 0.000 0.978 39 D CA 1.726 55.765 54.000 0.064 0.000 0.833 39 D CB -0.006 40.823 40.800 0.049 0.000 0.961 39 D HN 0.316 nan 8.370 nan 0.000 0.470 40 V N -0.775 119.187 119.914 0.080 0.000 2.407 40 V HA -0.171 3.949 4.120 0.000 0.000 0.248 40 V C 2.440 178.595 176.094 0.102 0.000 1.055 40 V CA 1.098 63.452 62.300 0.089 0.000 1.049 40 V CB -1.030 30.853 31.823 0.100 0.000 0.662 40 V HN -0.022 nan 8.190 nan 0.000 0.455 41 V N 1.691 121.677 119.914 0.121 0.000 2.307 41 V HA -0.228 3.892 4.120 0.000 0.000 0.245 41 V C 2.670 178.817 176.094 0.088 0.000 1.045 41 V CA 2.643 65.020 62.300 0.129 0.000 1.024 41 V CB -1.284 30.666 31.823 0.212 0.000 0.651 41 V HN 0.699 nan 8.190 nan 0.000 0.449 42 N N 0.448 119.199 118.700 0.085 0.000 2.084 42 N HA -0.182 4.558 4.740 0.000 0.000 0.190 42 N C 1.978 177.517 175.510 0.047 0.000 1.030 42 N CA 1.703 54.789 53.050 0.059 0.000 0.849 42 N CB -0.194 38.328 38.487 0.059 0.000 1.012 42 N HN 0.374 nan 8.380 nan 0.000 0.423 43 R N -0.196 120.335 120.500 0.052 0.000 2.075 43 R HA 0.016 4.356 4.340 0.000 0.000 0.232 43 R C 2.265 178.592 176.300 0.047 0.000 1.126 43 R CA 1.369 57.496 56.100 0.045 0.000 0.963 43 R CB -0.353 29.975 30.300 0.046 0.000 0.858 43 R HN 0.347 nan 8.270 nan 0.000 0.435 44 I N 0.086 120.692 120.570 0.061 0.000 2.202 44 I HA -0.242 3.928 4.170 0.000 0.000 0.242 44 I C 2.094 178.235 176.117 0.041 0.000 1.091 44 I CA 1.353 62.693 61.300 0.067 0.000 1.368 44 I CB -0.424 37.634 38.000 0.097 0.000 1.058 44 I HN 0.167 nan 8.210 nan 0.000 0.410 45 T N -0.002 114.569 114.554 0.028 0.000 2.746 45 T HA -0.153 4.197 4.350 0.000 0.000 0.267 45 T C 2.020 176.724 174.700 0.007 0.000 1.039 45 T CA 1.763 63.866 62.100 0.005 0.000 1.142 45 T CB -0.192 68.674 68.868 -0.003 0.000 0.866 45 T HN 0.247 nan 8.240 nan 0.000 0.444 46 S N 1.467 117.177 115.700 0.015 0.000 2.474 46 S HA -0.002 4.468 4.470 0.000 0.000 0.235 46 S C 1.340 175.948 174.600 0.013 0.000 0.997 46 S CA 0.694 58.902 58.200 0.013 0.000 0.949 46 S CB -0.223 62.987 63.200 0.017 0.000 0.766 46 S HN 0.507 nan 8.310 nan 0.000 0.517 47 N N 0.261 118.972 118.700 0.017 0.000 2.235 47 N HA 0.419 5.159 4.740 0.000 0.000 0.231 47 N C 1.191 176.711 175.510 0.016 0.000 1.177 47 N CA 0.334 53.394 53.050 0.016 0.000 0.874 47 N CB 0.306 38.804 38.487 0.019 0.000 1.097 47 N HN 0.237 nan 8.380 nan 0.000 0.518 48 A N 0.773 123.601 122.820 0.013 0.000 1.859 48 A HA -0.285 4.035 4.320 0.000 0.000 0.218 48 A C 2.304 179.894 177.584 0.010 0.000 1.209 48 A CA 2.446 54.490 52.037 0.011 0.000 0.639 48 A CB -1.181 17.817 19.000 -0.004 0.000 0.835 48 A HN 0.430 nan 8.150 nan 0.000 0.450 49 S N -1.578 114.126 115.700 0.007 0.000 2.400 49 S HA -0.178 4.292 4.470 0.000 0.000 0.232 49 S C 1.937 176.541 174.600 0.007 0.000 1.025 49 S CA 2.237 60.441 58.200 0.008 0.000 0.993 49 S CB -1.086 62.118 63.200 0.007 0.000 0.808 49 S HN 0.750 nan 8.310 nan 0.000 0.478 50 T N 0.464 115.022 114.554 0.006 0.000 2.978 50 T HA 0.223 4.573 4.350 0.000 0.000 0.262 50 T C 1.687 176.386 174.700 -0.002 0.000 1.063 50 T CA 0.701 62.803 62.100 0.002 0.000 1.140 50 T CB -0.521 68.349 68.868 0.002 0.000 0.886 50 T HN 0.489 nan 8.240 nan 0.000 0.470 51 I N 0.778 121.350 120.570 0.003 0.000 2.252 51 I HA -0.095 4.075 4.170 0.000 0.000 0.245 51 I C 2.496 178.609 176.117 -0.007 0.000 1.102 51 I CA 0.855 62.155 61.300 0.000 0.000 1.385 51 I CB -0.180 37.834 38.000 0.023 0.000 1.064 51 I HN 0.162 nan 8.210 nan 0.000 0.414 52 V N 0.772 120.688 119.914 0.002 0.000 2.270 52 V HA -0.256 3.864 4.120 0.000 0.000 0.245 52 V C 2.641 178.723 176.094 -0.021 0.000 1.043 52 V CA 2.208 64.507 62.300 -0.003 0.000 1.014 52 V CB -0.747 31.083 31.823 0.012 0.000 0.645 52 V HN 0.578 nan 8.190 nan 0.000 0.447 53 S N 0.798 116.493 115.700 -0.008 0.000 2.368 53 S HA -0.230 4.240 4.470 0.000 0.000 0.225 53 S C 1.793 176.376 174.600 -0.028 0.000 1.030 53 S CA 1.771 59.968 58.200 -0.005 0.000 0.999 53 S CB -0.663 62.544 63.200 0.010 0.000 0.844 53 S HN 0.575 nan 8.310 nan 0.000 0.459 54 N N 2.557 121.238 118.700 -0.032 0.000 2.188 54 N HA 0.170 4.910 4.740 0.000 0.000 0.184 54 N C 1.945 177.408 175.510 -0.078 0.000 1.018 54 N CA 1.418 54.442 53.050 -0.043 0.000 0.858 54 N CB -0.944 37.523 38.487 -0.033 0.000 0.989 54 N HN 0.611 nan 8.380 nan 0.000 0.426 55 A N 0.686 123.452 122.820 -0.089 0.000 1.930 55 A HA 0.092 4.412 4.320 0.000 0.000 0.217 55 A C 2.297 179.750 177.584 -0.218 0.000 1.175 55 A CA 1.749 53.711 52.037 -0.126 0.000 0.627 55 A CB -0.728 18.212 19.000 -0.100 0.000 0.815 55 A HN 0.299 nan 8.150 nan 0.000 0.443 56 A N -0.067 122.602 122.820 -0.251 0.000 1.873 56 A HA -0.125 4.195 4.320 0.000 0.000 0.215 56 A C 2.213 179.443 177.584 -0.590 0.000 1.186 56 A CA 1.731 53.453 52.037 -0.524 0.000 0.616 56 A CB -0.520 18.307 19.000 -0.288 0.000 0.823 56 A HN 0.547 nan 8.150 nan 0.000 0.442 57 R N -0.152 120.223 120.500 -0.208 0.000 2.103 57 R HA -0.161 4.179 4.340 0.000 0.000 0.242 57 R C 2.444 178.692 176.300 -0.086 0.000 1.142 57 R CA 2.116 58.181 56.100 -0.057 0.000 0.960 57 R CB -0.376 29.922 30.300 -0.003 0.000 0.858 57 R HN 0.514 nan 8.270 nan 0.000 0.439 58 S N -0.052 115.571 115.700 -0.129 0.000 2.371 58 S HA -0.113 4.357 4.470 0.000 0.000 0.224 58 S C 1.895 176.420 174.600 -0.126 0.000 1.029 58 S CA 1.053 59.194 58.200 -0.098 0.000 0.978 58 S CB -0.310 62.836 63.200 -0.090 0.000 0.833 58 S HN 0.401 nan 8.310 nan 0.000 0.466 59 L N 0.844 121.913 121.223 -0.257 0.000 2.017 59 L HA 0.068 4.408 4.340 0.000 0.000 0.208 59 L C 1.824 178.628 176.870 -0.110 0.000 1.073 59 L CA 2.053 56.741 54.840 -0.253 0.000 0.745 59 L CB -1.080 40.721 42.059 -0.429 0.000 0.894 59 L HN 0.330 nan 8.230 nan 0.000 0.432 60 F N 0.139 120.087 119.950 -0.002 0.000 2.365 60 F HA 0.055 4.582 4.527 0.000 0.000 0.300 60 F C 2.503 178.303 175.800 0.001 0.000 1.090 60 F CA 0.522 58.523 58.000 0.002 0.000 1.408 60 F CB -1.707 37.298 39.000 0.008 0.000 1.060 60 F HN 0.233 nan 8.300 nan 0.000 0.534 61 A N 0.001 122.902 122.820 0.135 0.000 1.897 61 A HA -0.114 4.206 4.320 0.000 0.000 0.215 61 A C 2.112 179.728 177.584 0.054 0.000 1.181 61 A CA 1.302 53.386 52.037 0.080 0.000 0.620 61 A CB -0.535 18.489 19.000 0.041 0.000 0.821 61 A HN 0.386 nan 8.150 nan 0.000 0.443 62 E N -1.173 119.049 120.200 0.036 0.000 2.299 62 E HA -0.029 4.321 4.350 0.000 0.000 0.193 62 E C 0.439 177.060 176.600 0.036 0.000 0.998 62 E CA 0.435 56.848 56.400 0.022 0.000 0.851 62 E CB 0.158 29.858 29.700 -0.000 0.000 0.795 62 E HN 0.576 nan 8.360 nan 0.000 0.492 63 Q N 0.376 120.216 119.800 0.068 0.000 2.965 63 Q HA 0.107 4.447 4.340 0.000 0.000 0.288 63 Q C -2.031 174.035 176.000 0.110 0.000 0.974 63 Q CA -1.540 54.311 55.803 0.080 0.000 0.849 63 Q CB 1.219 30.009 28.738 0.087 0.000 1.280 63 Q HN -0.004 nan 8.270 nan 0.000 0.441 64 P HA -0.241 nan 4.420 nan 0.000 0.222 64 P C 0.964 178.277 177.300 0.022 0.000 1.147 64 P CA 1.019 64.152 63.100 0.054 0.000 0.790 64 P CB 0.356 32.075 31.700 0.032 0.000 0.780 65 Q N 0.547 120.359 119.800 0.020 0.000 2.170 65 Q HA -0.130 4.210 4.340 0.000 0.000 0.203 65 Q C 2.124 178.121 176.000 -0.004 0.000 0.976 65 Q CA 1.303 57.105 55.803 -0.001 0.000 0.858 65 Q CB -1.396 27.343 28.738 0.003 0.000 0.907 65 Q HN 0.293 nan 8.270 nan 0.000 0.433 66 L N 1.024 122.262 121.223 0.024 0.000 2.131 66 L HA -0.090 4.250 4.340 0.000 0.000 0.210 66 L C 2.449 179.282 176.870 -0.062 0.000 1.092 66 L CA 1.296 56.145 54.840 0.014 0.000 0.759 66 L CB -0.467 41.654 42.059 0.104 0.000 0.903 66 L HN 0.331 nan 8.230 nan 0.000 0.435 67 I N -3.635 116.872 120.570 -0.104 0.000 4.018 67 I HA 0.353 4.523 4.170 0.000 0.000 0.337 67 I C 1.035 177.127 176.117 -0.041 0.000 1.327 67 I CA -0.472 60.751 61.300 -0.129 0.000 1.100 67 I CB -0.104 37.731 38.000 -0.274 0.000 1.025 67 I HN -0.051 nan 8.210 nan 0.000 0.396 68 A N 2.223 124.993 122.820 -0.083 0.000 2.351 68 A HA 0.557 4.877 4.320 0.000 0.000 0.257 68 A C -2.336 175.026 177.584 -0.371 0.000 1.087 68 A CA -1.251 50.690 52.037 -0.161 0.000 0.798 68 A CB -0.507 18.420 19.000 -0.121 0.000 1.033 68 A HN 0.084 nan 8.150 nan 0.000 0.488 69 P HA 0.164 nan 4.420 nan 0.000 0.261 69 P C 1.033 177.989 177.300 -0.573 0.000 1.173 69 P CA 2.208 64.571 63.100 -1.229 0.000 0.760 69 P CB 0.432 31.666 31.700 -0.778 0.000 0.783 70 G N 1.653 110.216 108.800 -0.396 0.000 2.217 70 G HA2 -0.161 3.799 3.960 0.000 0.000 0.246 70 G HA3 -0.161 3.799 3.960 0.000 0.000 0.246 70 G C 0.643 175.537 174.900 -0.010 0.000 0.990 70 G CA -0.139 44.908 45.100 -0.088 0.000 0.627 70 G HN 0.887 nan 8.290 nan 0.000 0.522 74 Y N 2.682 122.907 120.300 -0.124 0.000 2.304 74 Y HA 0.469 5.019 4.550 0.000 0.000 0.327 74 Y C 0.738 176.594 175.900 -0.073 0.000 1.209 74 Y CA 1.235 59.269 58.100 -0.110 0.000 1.299 74 Y CB 0.645 39.056 38.460 -0.082 0.000 1.249 74 Y HN 1.380 nan 8.280 nan 0.000 0.519 75 T N 1.046 115.029 114.554 -0.951 0.000 0.541 75 T HA -0.166 4.184 4.350 0.000 0.000 0.774 75 T C 0.411 174.916 174.700 -0.325 0.000 0.992 75 T CA 0.002 61.685 62.100 -0.695 0.000 4.077 75 T CB -1.641 66.943 68.868 -0.473 0.000 2.303 75 T HN 0.776 nan 8.240 nan 0.000 0.398 76 S N 1.233 116.794 115.700 -0.232 0.000 2.359 76 S HA -0.143 4.327 4.470 0.000 0.000 0.224 76 S C 2.019 176.565 174.600 -0.090 0.000 1.035 76 S CA 1.512 59.633 58.200 -0.132 0.000 1.018 76 S CB -0.452 62.691 63.200 -0.096 0.000 0.876 76 S HN 0.816 nan 8.310 nan 0.000 0.448 77 R N 1.220 121.668 120.500 -0.087 0.000 2.094 77 R HA -0.089 4.251 4.340 0.000 0.000 0.239 77 R C 2.479 178.757 176.300 -0.036 0.000 1.137 77 R CA 1.478 57.548 56.100 -0.050 0.000 0.943 77 R CB -0.153 30.120 30.300 -0.046 0.000 0.850 77 R HN 0.291 nan 8.270 nan 0.000 0.433 78 R N -0.231 120.237 120.500 -0.054 0.000 2.092 78 R HA -0.146 4.194 4.340 0.000 0.000 0.231 78 R C 2.293 178.582 176.300 -0.018 0.000 1.119 78 R CA 1.548 57.632 56.100 -0.027 0.000 0.970 78 R CB -0.385 29.895 30.300 -0.033 0.000 0.864 78 R HN 0.288 nan 8.270 nan 0.000 0.440 79 M N 0.991 120.558 119.600 -0.055 0.000 2.086 79 M HA -0.049 4.431 4.480 0.000 0.000 0.261 79 M C 2.148 178.464 176.300 0.027 0.000 1.067 79 M CA 1.812 57.091 55.300 -0.034 0.000 1.116 79 M CB -0.443 32.107 32.600 -0.084 0.000 1.348 79 M HN 0.082 nan 8.290 nan 0.000 0.407 80 A N -0.058 122.767 122.820 0.008 0.000 1.902 80 A HA 0.045 4.366 4.320 0.000 0.000 0.217 80 A C 2.411 180.020 177.584 0.042 0.000 1.181 80 A CA 2.207 54.260 52.037 0.025 0.000 0.623 80 A CB -1.515 17.489 19.000 0.008 0.000 0.818 80 A HN 0.691 nan 8.150 nan 0.000 0.443 81 A N -1.116 121.727 122.820 0.038 0.000 1.902 81 A HA -0.212 4.108 4.320 0.000 0.000 0.217 81 A C 2.416 180.048 177.584 0.080 0.000 1.181 81 A CA 1.715 53.785 52.037 0.056 0.000 0.623 81 A CB -1.436 17.596 19.000 0.053 0.000 0.818 81 A HN 0.799 nan 8.150 nan 0.000 0.443 82 C N -0.410 118.943 119.300 0.088 0.000 2.436 82 C HA -0.070 4.390 4.460 0.000 0.000 0.277 82 C C 2.645 177.705 174.990 0.116 0.000 1.241 82 C CA 1.241 60.328 59.018 0.116 0.000 1.721 82 C CB -1.599 26.240 27.740 0.164 0.000 2.043 82 C HN 0.593 nan 8.230 nan 0.000 0.472 83 L N 0.614 121.907 121.223 0.118 0.000 2.012 83 L HA -0.166 4.174 4.340 0.000 0.000 0.210 83 L C 3.028 179.940 176.870 0.070 0.000 1.073 83 L CA 2.081 56.978 54.840 0.094 0.000 0.748 83 L CB -0.910 41.203 42.059 0.089 0.000 0.891 83 L HN 0.423 nan 8.230 nan 0.000 0.431 84 R N 0.346 120.886 120.500 0.067 0.000 2.091 84 R HA -0.209 4.131 4.340 0.000 0.000 0.238 84 R C 1.825 178.168 176.300 0.072 0.000 1.136 84 R CA 2.190 58.325 56.100 0.059 0.000 0.959 84 R CB -0.266 30.066 30.300 0.054 0.000 0.856 84 R HN 0.320 nan 8.270 nan 0.000 0.437 85 D N 0.320 120.776 120.400 0.093 0.000 2.123 85 D HA -0.182 4.458 4.640 0.000 0.000 0.196 85 D C 1.980 178.342 176.300 0.103 0.000 0.992 85 D CA 1.499 55.570 54.000 0.118 0.000 0.833 85 D CB -0.170 40.733 40.800 0.171 0.000 0.954 85 D HN 0.288 nan 8.370 nan 0.000 0.455 86 M N 0.115 119.766 119.600 0.084 0.000 2.108 86 M HA -0.166 4.314 4.480 0.000 0.000 0.261 86 M C 2.182 178.518 176.300 0.061 0.000 1.066 86 M CA 1.284 56.626 55.300 0.069 0.000 1.107 86 M CB -0.153 32.472 32.600 0.043 0.000 1.356 86 M HN 0.021 nan 8.290 nan 0.000 0.406 87 E N 0.815 121.043 120.200 0.048 0.000 2.110 87 E HA -0.199 4.151 4.350 0.000 0.000 0.193 87 E C 1.826 178.434 176.600 0.013 0.000 0.988 87 E CA 1.199 57.614 56.400 0.024 0.000 0.804 87 E CB -0.048 29.664 29.700 0.019 0.000 0.745 87 E HN 0.506 nan 8.360 nan 0.000 0.458 88 I N 0.580 121.180 120.570 0.051 0.000 2.252 88 I HA -0.272 3.898 4.170 0.000 0.000 0.245 88 I C 2.318 178.519 176.117 0.139 0.000 1.102 88 I CA 0.901 62.258 61.300 0.095 0.000 1.385 88 I CB -0.143 37.938 38.000 0.136 0.000 1.064 88 I HN 0.185 nan 8.210 nan 0.000 0.414 89 I N 0.018 120.650 120.570 0.103 0.000 2.252 89 I HA -0.286 3.884 4.170 0.000 0.000 0.245 89 I C 2.456 178.578 176.117 0.008 0.000 1.102 89 I CA 1.044 62.395 61.300 0.085 0.000 1.385 89 I CB -0.204 37.849 38.000 0.089 0.000 1.064 89 I HN 0.217 nan 8.210 nan 0.000 0.414 90 L N 1.017 122.242 121.223 0.004 0.000 2.046 90 L HA -0.215 4.125 4.340 0.000 0.000 0.208 90 L C 2.626 179.392 176.870 -0.173 0.000 1.077 90 L CA 1.792 56.610 54.840 -0.037 0.000 0.747 90 L CB -0.626 41.453 42.059 0.034 0.000 0.896 90 L HN 0.099 nan 8.230 nan 0.000 0.432 91 R N -1.983 118.375 120.500 -0.237 0.000 2.083 91 R HA -0.232 4.108 4.340 0.000 0.000 0.237 91 R C 2.290 178.026 176.300 -0.940 0.000 1.137 91 R CA 2.065 57.837 56.100 -0.547 0.000 0.951 91 R CB -0.534 29.432 30.300 -0.557 0.000 0.851 91 R HN 0.419 nan 8.270 nan 0.000 0.434 92 Y N -0.388 119.583 120.300 -0.550 0.000 2.293 92 Y HA -0.135 4.415 4.550 0.000 0.000 0.291 92 Y C 2.229 177.940 175.900 -0.315 0.000 1.137 92 Y CA 1.068 58.905 58.100 -0.439 0.000 1.202 92 Y CB -0.014 38.336 38.460 -0.182 0.000 0.990 92 Y HN -0.097 nan 8.280 nan 0.000 0.537 93 V N -0.250 119.543 119.914 -0.201 0.000 2.343 93 V HA -0.311 3.809 4.120 0.000 0.000 0.247 93 V C 2.441 178.391 176.094 -0.239 0.000 1.051 93 V CA 2.416 64.542 62.300 -0.290 0.000 1.036 93 V CB -1.172 30.314 31.823 -0.562 0.000 0.654 93 V HN 0.631 nan 8.190 nan 0.000 0.451 94 T N -2.599 111.820 114.554 -0.225 0.000 2.867 94 T HA -0.223 4.127 4.350 0.000 0.000 0.268 94 T C 1.871 176.592 174.700 0.034 0.000 1.057 94 T CA 1.433 63.476 62.100 -0.095 0.000 1.136 94 T CB -0.506 68.297 68.868 -0.109 0.000 0.874 94 T HN 0.382 nan 8.240 nan 0.000 0.466 95 Y N 2.242 122.467 120.300 -0.126 0.000 2.181 95 Y HA 0.230 4.780 4.550 0.000 0.000 0.288 95 Y C 3.104 178.977 175.900 -0.044 0.000 1.146 95 Y CA -0.065 57.980 58.100 -0.092 0.000 1.164 95 Y CB -1.468 36.908 38.460 -0.139 0.000 0.982 95 Y HN 0.364 nan 8.280 nan 0.000 0.515 96 A N -0.255 122.544 122.820 -0.034 0.000 1.877 96 A HA -0.135 4.185 4.320 0.000 0.000 0.216 96 A C 2.532 179.912 177.584 -0.339 0.000 1.186 96 A CA 2.030 53.847 52.037 -0.368 0.000 0.620 96 A CB -1.188 17.271 19.000 -0.901 0.000 0.822 96 A HN 0.216 nan 8.150 nan 0.000 0.443 97 V N -1.128 118.694 119.914 -0.153 0.000 2.287 97 V HA -0.270 3.850 4.120 0.000 0.000 0.248 97 V C 2.293 178.486 176.094 0.166 0.000 1.053 97 V CA 2.254 64.647 62.300 0.155 0.000 1.027 97 V CB -1.036 30.908 31.823 0.201 0.000 0.646 97 V HN 0.623 nan 8.190 nan 0.000 0.447 98 F N 1.492 121.460 119.950 0.031 0.000 2.069 98 F HA -0.191 4.336 4.527 0.000 0.000 0.298 98 F C 2.285 178.106 175.800 0.035 0.000 1.113 98 F CA 1.797 59.823 58.000 0.043 0.000 1.214 98 F CB -0.486 38.544 39.000 0.051 0.000 0.978 98 F HN 0.069 nan 8.300 nan 0.000 0.474 99 A N -0.298 122.628 122.820 0.177 0.000 2.014 99 A HA 0.204 4.524 4.320 0.000 0.000 0.218 99 A C 1.947 179.525 177.584 -0.009 0.000 1.163 99 A CA 1.159 53.233 52.037 0.063 0.000 0.652 99 A CB -1.479 17.595 19.000 0.123 0.000 0.808 99 A HN 1.162 nan 8.150 nan 0.000 0.449 100 G N -1.203 107.605 108.800 0.014 0.000 2.147 100 G HA2 -0.195 3.765 3.960 0.000 0.000 0.244 100 G HA3 -0.195 3.765 3.960 0.000 0.000 0.244 100 G C -0.210 174.741 174.900 0.085 0.000 1.005 100 G CA 0.632 45.758 45.100 0.044 0.000 0.713 100 G HN 0.845 nan 8.290 nan 0.000 0.515 101 D N -2.067 118.368 120.400 0.059 0.000 2.837 101 D HA 0.704 5.344 4.640 0.000 0.000 0.220 101 D C 0.915 177.208 176.300 -0.013 0.000 1.236 101 D CA 0.423 54.477 54.000 0.089 0.000 0.838 101 D CB 0.808 41.673 40.800 0.108 0.000 1.647 101 D HN 0.484 nan 8.370 nan 0.000 0.486 102 A N 1.748 124.619 122.820 0.085 0.000 2.067 102 A HA -0.005 4.315 4.320 0.000 0.000 0.217 102 A C 2.069 179.675 177.584 0.036 0.000 1.156 102 A CA 1.555 53.606 52.037 0.023 0.000 0.683 102 A CB -0.801 18.320 19.000 0.202 0.000 0.808 102 A HN 0.647 nan 8.150 nan 0.000 0.455 103 S N 0.110 115.864 115.700 0.090 0.000 2.390 103 S HA -0.265 4.205 4.470 0.000 0.000 0.234 103 S C 1.835 176.462 174.600 0.045 0.000 1.063 103 S CA 1.900 60.155 58.200 0.091 0.000 1.108 103 S CB -1.354 61.944 63.200 0.163 0.000 0.975 103 S HN 0.715 nan 8.310 nan 0.000 0.442 104 V N 1.373 121.318 119.914 0.052 0.000 2.392 104 V HA -0.087 4.033 4.120 0.000 0.000 0.249 104 V C 2.410 178.574 176.094 0.118 0.000 1.059 104 V CA 2.103 64.457 62.300 0.090 0.000 1.051 104 V CB -0.579 31.326 31.823 0.137 0.000 0.658 104 V HN 0.625 nan 8.190 nan 0.000 0.455 105 L N 0.006 121.274 121.223 0.075 0.000 2.072 105 L HA -0.046 4.294 4.340 0.000 0.000 0.205 105 L C 2.444 179.285 176.870 -0.048 0.000 1.079 105 L CA 2.022 56.880 54.840 0.030 0.000 0.752 105 L CB -0.889 41.159 42.059 -0.017 0.000 0.906 105 L HN 0.305 nan 8.230 nan 0.000 0.436 106 E N 0.122 120.314 120.200 -0.014 0.000 2.028 106 E HA -0.186 4.164 4.350 0.000 0.000 0.191 106 E C 1.870 178.442 176.600 -0.048 0.000 0.988 106 E CA 1.554 57.944 56.400 -0.018 0.000 0.799 106 E CB -0.293 29.420 29.700 0.021 0.000 0.755 106 E HN 0.594 nan 8.360 nan 0.000 0.447 107 D N 0.397 120.775 120.400 -0.037 0.000 2.084 107 D HA -0.100 4.540 4.640 0.000 0.000 0.196 107 D C 1.891 178.137 176.300 -0.090 0.000 0.985 107 D CA 0.998 54.967 54.000 -0.051 0.000 0.826 107 D CB -0.185 40.591 40.800 -0.040 0.000 0.978 107 D HN 0.113 nan 8.370 nan 0.000 0.456 108 R N -0.634 119.795 120.500 -0.118 0.000 2.300 108 R HA 0.177 4.517 4.340 0.000 0.000 0.199 108 R C 1.531 177.555 176.300 -0.459 0.000 0.920 108 R CA 0.093 56.075 56.100 -0.197 0.000 1.046 108 R CB 0.261 30.532 30.300 -0.048 0.000 0.984 108 R HN 0.241 nan 8.270 nan 0.000 0.493 109 C N -0.695 118.324 119.300 -0.468 0.000 2.638 109 C HA 0.271 4.731 4.460 0.000 0.000 0.470 109 C C 2.063 176.898 174.990 -0.258 0.000 1.382 109 C CA -0.208 58.497 59.018 -0.521 0.000 2.604 109 C CB -0.319 26.968 27.740 -0.756 0.000 2.937 109 C HN 0.322 nan 8.230 nan 0.000 0.556 110 L N 1.878 122.998 121.223 -0.172 0.000 2.313 110 L HA 0.077 4.417 4.340 0.000 0.000 0.214 110 L C 0.713 177.532 176.870 -0.084 0.000 1.119 110 L CA 0.643 55.426 54.840 -0.094 0.000 0.809 110 L CB -0.921 41.113 42.059 -0.042 0.000 0.933 110 L HN 0.480 nan 8.230 nan 0.000 0.449 111 N N 1.259 119.904 118.700 -0.092 0.000 2.418 111 N HA 0.113 4.853 4.740 0.000 0.000 0.277 111 N C 1.033 176.493 175.510 -0.083 0.000 1.317 111 N CA 1.106 54.113 53.050 -0.072 0.000 0.922 111 N CB 0.317 38.764 38.487 -0.067 0.000 1.194 111 N HN 0.340 nan 8.380 nan 0.000 0.485 112 G N 2.917 111.675 108.800 -0.070 0.000 2.176 112 G HA2 -0.282 3.678 3.960 0.000 0.000 0.253 112 G HA3 -0.282 3.678 3.960 0.000 0.000 0.253 112 G C 0.773 175.599 174.900 -0.124 0.000 0.979 112 G CA 0.294 45.346 45.100 -0.080 0.000 0.641 112 G HN 0.553 nan 8.290 nan 0.000 0.530 113 L N 0.076 121.208 121.223 -0.152 0.000 2.042 113 L HA -0.055 4.285 4.340 0.000 0.000 0.210 113 L C 2.959 179.669 176.870 -0.266 0.000 1.076 113 L CA 2.537 57.212 54.840 -0.275 0.000 0.749 113 L CB -0.355 41.572 42.059 -0.220 0.000 0.893 113 L HN 0.525 nan 8.230 nan 0.000 0.432 114 R N 0.103 120.562 120.500 -0.069 0.000 2.083 114 R HA -0.242 4.098 4.340 0.000 0.000 0.237 114 R C 1.963 178.275 176.300 0.020 0.000 1.137 114 R CA 2.060 58.184 56.100 0.039 0.000 0.951 114 R CB -0.071 30.258 30.300 0.049 0.000 0.851 114 R HN 0.306 nan 8.270 nan 0.000 0.434 115 E N -0.342 119.845 120.200 -0.022 0.000 2.153 115 E HA -0.115 4.235 4.350 0.000 0.000 0.194 115 E C 1.922 178.503 176.600 -0.031 0.000 0.988 115 E CA 1.858 58.249 56.400 -0.015 0.000 0.811 115 E CB -0.280 29.405 29.700 -0.024 0.000 0.746 115 E HN 0.355 nan 8.360 nan 0.000 0.466 116 T N 0.090 114.580 114.554 -0.106 0.000 2.708 116 T HA -0.143 4.207 4.350 0.000 0.000 0.266 116 T C 1.272 175.937 174.700 -0.058 0.000 1.037 116 T CA 1.219 63.234 62.100 -0.141 0.000 1.146 116 T CB -0.398 68.296 68.868 -0.290 0.000 0.865 116 T HN 0.156 nan 8.240 nan 0.000 0.435 117 Y N 1.175 121.480 120.300 0.007 0.000 2.242 117 Y HA 0.100 4.650 4.550 0.000 0.000 0.291 117 Y C 2.208 178.116 175.900 0.013 0.000 1.137 117 Y CA -0.168 57.940 58.100 0.013 0.000 1.181 117 Y CB -0.891 37.578 38.460 0.016 0.000 0.989 117 Y HN 0.156 nan 8.280 nan 0.000 0.527 118 L N -0.971 120.350 121.223 0.163 0.000 2.046 118 L HA -0.255 4.085 4.340 0.000 0.000 0.208 118 L C 2.579 179.491 176.870 0.070 0.000 1.077 118 L CA 1.326 56.224 54.840 0.096 0.000 0.747 118 L CB -0.723 41.374 42.059 0.064 0.000 0.896 118 L HN 0.217 nan 8.230 nan 0.000 0.432 119 A N -0.433 122.420 122.820 0.055 0.000 1.969 119 A HA -0.118 4.202 4.320 0.000 0.000 0.218 119 A C 2.144 179.758 177.584 0.050 0.000 1.169 119 A CA 1.186 53.246 52.037 0.039 0.000 0.635 119 A CB -0.469 18.543 19.000 0.019 0.000 0.810 119 A HN 0.398 nan 8.150 nan 0.000 0.445 120 L N -1.589 119.680 121.223 0.077 0.000 2.341 120 L HA 0.159 4.499 4.340 0.000 0.000 0.214 120 L C 1.674 178.590 176.870 0.077 0.000 1.115 120 L CA 0.673 55.563 54.840 0.084 0.000 0.820 120 L CB -0.178 41.959 42.059 0.129 0.000 0.944 120 L HN 0.575 nan 8.230 nan 0.000 0.452 121 G N 0.256 109.104 108.800 0.080 0.000 2.142 121 G HA2 -0.225 3.735 3.960 0.000 0.000 0.225 121 G HA3 -0.225 3.735 3.960 0.000 0.000 0.225 121 G C 0.167 175.097 174.900 0.050 0.000 1.015 121 G CA 0.106 45.240 45.100 0.057 0.000 0.716 121 G HN 0.221 nan 8.290 nan 0.000 0.508 122 T N 2.860 117.456 114.554 0.070 0.000 2.767 122 T HA 0.532 4.883 4.350 0.000 0.000 0.288 122 T C -2.005 172.661 174.700 -0.057 0.000 0.963 122 T CA -0.819 61.278 62.100 -0.006 0.000 1.019 122 T CB 2.008 70.856 68.868 -0.032 0.000 0.923 122 T HN 0.171 nan 8.240 nan 0.000 0.468 123 P HA 0.167 nan 4.420 nan 0.000 0.268 123 P C 1.149 178.376 177.300 -0.122 0.000 1.282 123 P CA -0.138 62.926 63.100 -0.059 0.000 0.880 123 P CB 0.477 32.157 31.700 -0.032 0.000 0.971 124 G N 3.757 112.506 108.800 -0.084 0.000 2.442 124 G HA2 -0.298 3.662 3.960 0.000 0.000 0.219 124 G HA3 -0.298 3.662 3.960 0.000 0.000 0.219 124 G C 1.581 176.452 174.900 -0.048 0.000 1.141 124 G CA 1.008 46.060 45.100 -0.080 0.000 0.763 124 G HN 0.534 nan 8.290 nan 0.000 0.554 125 S N 0.140 115.828 115.700 -0.020 0.000 2.419 125 S HA -0.057 4.413 4.470 0.000 0.000 0.233 125 S C 2.345 176.932 174.600 -0.022 0.000 1.016 125 S CA 1.705 59.900 58.200 -0.009 0.000 0.974 125 S CB -0.276 62.924 63.200 -0.000 0.000 0.786 125 S HN 0.200 nan 8.310 nan 0.000 0.492 126 S N 0.738 116.414 115.700 -0.041 0.000 2.414 126 S HA 0.096 4.566 4.470 0.000 0.000 0.227 126 S C 1.840 176.406 174.600 -0.056 0.000 1.022 126 S CA 0.846 59.025 58.200 -0.036 0.000 0.958 126 S CB -0.329 62.856 63.200 -0.025 0.000 0.797 126 S HN 0.442 nan 8.310 nan 0.000 0.493 127 V N 1.899 121.751 119.914 -0.102 0.000 2.358 127 V HA -0.135 3.985 4.120 0.000 0.000 0.246 127 V C 2.603 178.681 176.094 -0.026 0.000 1.047 127 V CA 1.618 63.855 62.300 -0.106 0.000 1.035 127 V CB -1.058 30.624 31.823 -0.235 0.000 0.658 127 V HN 0.515 nan 8.190 nan 0.000 0.452 128 A N -0.148 122.668 122.820 -0.007 0.000 1.940 128 A HA -0.169 4.151 4.320 0.000 0.000 0.219 128 A C 2.388 179.978 177.584 0.010 0.000 1.176 128 A CA 2.079 54.130 52.037 0.025 0.000 0.631 128 A CB -0.666 18.351 19.000 0.028 0.000 0.814 128 A HN 0.343 nan 8.150 nan 0.000 0.446 129 V N -0.107 119.800 119.914 -0.012 0.000 2.343 129 V HA -0.197 3.923 4.120 0.000 0.000 0.247 129 V C 2.814 178.882 176.094 -0.044 0.000 1.051 129 V CA 1.982 64.266 62.300 -0.027 0.000 1.036 129 V CB -1.451 30.353 31.823 -0.032 0.000 0.654 129 V HN 0.616 nan 8.190 nan 0.000 0.451 130 G N -0.400 108.370 108.800 -0.050 0.000 2.422 130 G HA2 -0.198 3.762 3.960 0.000 0.000 0.218 130 G HA3 -0.198 3.762 3.960 0.000 0.000 0.218 130 G C 1.664 176.549 174.900 -0.026 0.000 1.146 130 G CA 1.188 46.247 45.100 -0.067 0.000 0.769 130 G HN 0.388 nan 8.290 nan 0.000 0.547 131 V N 1.438 121.367 119.914 0.025 0.000 2.358 131 V HA -0.050 4.070 4.120 0.000 0.000 0.246 131 V C 3.119 179.225 176.094 0.020 0.000 1.047 131 V CA 1.943 64.303 62.300 0.100 0.000 1.035 131 V CB -0.898 31.022 31.823 0.161 0.000 0.658 131 V HN 0.438 nan 8.190 nan 0.000 0.452 132 G N -0.320 108.468 108.800 -0.020 0.000 2.432 132 G HA2 -0.208 3.752 3.960 0.000 0.000 0.219 132 G HA3 -0.208 3.752 3.960 0.000 0.000 0.219 132 G C 1.643 176.457 174.900 -0.143 0.000 1.135 132 G CA 0.563 45.615 45.100 -0.080 0.000 0.767 132 G HN 0.451 nan 8.290 nan 0.000 0.550 133 K N -0.337 119.993 120.400 -0.117 0.000 2.103 133 K HA 0.142 4.462 4.320 0.000 0.000 0.204 133 K C 2.557 179.062 176.600 -0.160 0.000 1.052 133 K CA 0.614 56.824 56.287 -0.127 0.000 0.945 133 K CB -0.209 32.225 32.500 -0.111 0.000 0.722 133 K HN 0.322 nan 8.250 nan 0.000 0.443 134 M N 1.047 120.553 119.600 -0.156 0.000 2.175 134 M HA -0.137 4.343 4.480 0.000 0.000 0.264 134 M C 2.378 178.411 176.300 -0.445 0.000 1.063 134 M CA 1.332 56.539 55.300 -0.155 0.000 1.119 134 M CB -0.203 32.417 32.600 0.033 0.000 1.377 134 M HN 0.055 nan 8.290 nan 0.000 0.415 135 K N 0.803 120.715 120.400 -0.813 0.000 2.032 135 K HA -0.226 4.094 4.320 0.000 0.000 0.209 135 K C 1.781 178.036 176.600 -0.574 0.000 1.048 135 K CA 1.627 57.123 56.287 -1.318 0.000 0.927 135 K CB -0.173 31.735 32.500 -0.988 0.000 0.712 135 K HN 0.336 nan 8.250 nan 0.000 0.441 136 E N -0.209 119.790 120.200 -0.335 0.000 2.051 136 E HA -0.178 4.172 4.350 0.000 0.000 0.192 136 E C 1.873 178.384 176.600 -0.149 0.000 0.991 136 E CA 1.090 57.375 56.400 -0.191 0.000 0.799 136 E CB -0.092 29.526 29.700 -0.136 0.000 0.748 136 E HN 0.462 nan 8.360 nan 0.000 0.449 137 A N 1.097 123.830 122.820 -0.146 0.000 1.898 137 A HA -0.083 4.237 4.320 0.000 0.000 0.216 137 A C 2.332 179.875 177.584 -0.068 0.000 1.181 137 A CA 1.730 53.713 52.037 -0.090 0.000 0.620 137 A CB -0.566 18.390 19.000 -0.074 0.000 0.819 137 A HN 0.365 nan 8.150 nan 0.000 0.442 138 A N -0.254 122.510 122.820 -0.093 0.000 1.898 138 A HA -0.010 4.310 4.320 0.000 0.000 0.216 138 A C 2.147 179.736 177.584 0.009 0.000 1.181 138 A CA 1.433 53.467 52.037 -0.006 0.000 0.620 138 A CB -0.586 18.462 19.000 0.080 0.000 0.819 138 A HN 0.459 nan 8.150 nan 0.000 0.442 139 L N -0.824 120.374 121.223 -0.042 0.000 2.141 139 L HA -0.170 4.170 4.340 0.000 0.000 0.209 139 L C 3.065 179.930 176.870 -0.008 0.000 1.094 139 L CA 0.858 55.692 54.840 -0.009 0.000 0.763 139 L CB -0.511 41.525 42.059 -0.038 0.000 0.908 139 L HN 0.456 nan 8.230 nan 0.000 0.437 140 A N 0.491 123.296 122.820 -0.025 0.000 1.902 140 A HA -0.178 4.142 4.320 0.000 0.000 0.217 140 A C 2.192 179.775 177.584 -0.002 0.000 1.181 140 A CA 1.458 53.485 52.037 -0.017 0.000 0.623 140 A CB -0.577 18.408 19.000 -0.026 0.000 0.818 140 A HN 0.346 nan 8.150 nan 0.000 0.443 141 I N -0.454 120.118 120.570 0.003 0.000 2.315 141 I HA -0.187 3.983 4.170 0.000 0.000 0.248 141 I C 2.277 178.409 176.117 0.025 0.000 1.117 141 I CA 1.011 62.320 61.300 0.014 0.000 1.404 141 I CB -0.387 37.625 38.000 0.020 0.000 1.071 141 I HN 0.136 nan 8.210 nan 0.000 0.419 142 V N 1.065 120.999 119.914 0.034 0.000 2.515 142 V HA -0.213 3.907 4.120 0.000 0.000 0.250 142 V C 1.646 177.758 176.094 0.031 0.000 1.058 142 V CA 1.606 63.932 62.300 0.043 0.000 1.064 142 V CB -0.649 31.210 31.823 0.061 0.000 0.675 142 V HN 0.466 nan 8.190 nan 0.000 0.461 143 N N -0.025 118.687 118.700 0.021 0.000 2.314 143 N HA 0.023 4.763 4.740 0.000 0.000 0.200 143 N C 0.199 175.715 175.510 0.010 0.000 1.135 143 N CA 0.088 53.146 53.050 0.014 0.000 0.835 143 N CB -0.075 38.417 38.487 0.008 0.000 0.989 143 N HN 0.440 nan 8.380 nan 0.000 0.478 144 D N 1.630 122.037 120.400 0.012 0.000 2.371 144 D HA 0.056 4.696 4.640 0.000 0.000 0.256 144 D C -1.185 175.122 176.300 0.010 0.000 1.193 144 D CA -1.609 52.397 54.000 0.009 0.000 0.881 144 D CB 1.320 42.126 40.800 0.010 0.000 1.143 144 D HN 0.111 nan 8.370 nan 0.000 0.473 145 P HA 0.042 nan 4.420 nan 0.000 0.233 145 P C -0.056 177.249 177.300 0.009 0.000 1.167 145 P CA 0.028 63.133 63.100 0.008 0.000 0.770 145 P CB 0.161 31.865 31.700 0.006 0.000 0.837 146 A N 0.337 123.162 122.820 0.008 0.000 2.407 146 A HA 0.473 4.793 4.320 0.000 0.000 0.248 146 A C 1.522 179.112 177.584 0.010 0.000 1.082 146 A CA 0.431 52.473 52.037 0.008 0.000 0.785 146 A CB -0.997 18.008 19.000 0.007 0.000 1.020 146 A HN 0.286 nan 8.150 nan 0.000 0.489 147 G N 0.089 108.895 108.800 0.010 0.000 2.212 147 G HA2 -0.239 3.721 3.960 0.000 0.000 0.267 147 G HA3 -0.239 3.721 3.960 0.000 0.000 0.267 147 G C 0.046 174.954 174.900 0.013 0.000 1.002 147 G CA 1.068 46.175 45.100 0.011 0.000 0.729 147 G HN 1.242 nan 8.290 nan 0.000 0.517 148 I N -0.682 119.896 120.570 0.013 0.000 2.969 148 I HA 0.478 4.648 4.170 0.000 0.000 0.307 148 I C 0.252 176.377 176.117 0.013 0.000 1.149 148 I CA -0.850 60.459 61.300 0.015 0.000 1.008 148 I CB 1.804 39.815 38.000 0.018 0.000 1.232 148 I HN -0.015 nan 8.210 nan 0.000 0.435 149 T N 6.262 120.824 114.554 0.014 0.000 2.853 149 T HA 0.214 4.564 4.350 0.000 0.000 0.298 149 T C -2.349 172.358 174.700 0.012 0.000 0.978 149 T CA -0.431 61.676 62.100 0.012 0.000 1.152 149 T CB -0.042 68.833 68.868 0.013 0.000 0.914 149 T HN 0.308 nan 8.240 nan 0.000 0.539 150 P HA 0.458 nan 4.420 nan 0.000 0.265 150 P C 0.162 177.468 177.300 0.009 0.000 1.193 150 P CA 0.018 63.124 63.100 0.009 0.000 0.765 150 P CB 0.537 32.241 31.700 0.007 0.000 0.823 151 G N 0.798 109.603 108.800 0.009 0.000 2.441 151 G HA2 0.366 4.326 3.960 0.000 0.000 0.294 151 G HA3 0.366 4.326 3.960 0.000 0.000 0.294 151 G C -2.038 172.867 174.900 0.008 0.000 1.393 151 G CA -0.560 44.544 45.100 0.008 0.000 0.796 151 G HN 0.438 nan 8.290 nan 0.000 0.494 152 D N -0.722 119.682 120.400 0.006 0.000 2.317 152 D HA 0.484 5.124 4.640 0.000 0.000 0.234 152 D C 0.533 176.837 176.300 0.007 0.000 1.112 152 D CA -0.376 53.627 54.000 0.005 0.000 0.840 152 D CB 0.924 41.725 40.800 0.003 0.000 1.078 152 D HN 0.311 nan 8.370 nan 0.000 0.486 153 C N 2.762 122.068 119.300 0.009 0.000 2.994 153 C HA 0.096 4.556 4.460 0.000 0.000 0.284 153 C C 2.215 177.211 174.990 0.010 0.000 1.404 153 C CA 0.171 59.196 59.018 0.012 0.000 1.775 153 C CB -1.438 26.314 27.740 0.019 0.000 2.458 153 C HN 0.742 nan 8.230 nan 0.000 0.593 154 S N 1.936 117.638 115.700 0.004 0.000 2.356 154 S HA -0.138 4.332 4.470 0.000 0.000 0.223 154 S C 2.072 176.669 174.600 -0.005 0.000 1.032 154 S CA 1.461 59.661 58.200 -0.000 0.000 1.005 154 S CB -0.451 62.747 63.200 -0.003 0.000 0.867 154 S HN 0.612 nan 8.310 nan 0.000 0.449 155 A N 1.641 124.457 122.820 -0.007 0.000 1.933 155 A HA 0.059 4.379 4.320 0.000 0.000 0.218 155 A C 2.249 179.823 177.584 -0.016 0.000 1.175 155 A CA 1.615 53.643 52.037 -0.015 0.000 0.628 155 A CB -0.846 18.146 19.000 -0.014 0.000 0.814 155 A HN 0.516 nan 8.150 nan 0.000 0.444 156 L N -0.549 120.673 121.223 -0.003 0.000 2.109 156 L HA 0.059 4.399 4.340 0.000 0.000 0.207 156 L C 2.645 179.523 176.870 0.013 0.000 1.086 156 L CA 1.868 56.713 54.840 0.009 0.000 0.760 156 L CB -0.673 41.401 42.059 0.026 0.000 0.910 156 L HN 0.327 nan 8.230 nan 0.000 0.437 157 A N -1.489 121.340 122.820 0.015 0.000 1.933 157 A HA -0.172 4.148 4.320 0.000 0.000 0.218 157 A C 2.378 179.965 177.584 0.006 0.000 1.175 157 A CA 1.921 53.972 52.037 0.023 0.000 0.628 157 A CB -0.831 18.179 19.000 0.016 0.000 0.814 157 A HN 0.506 nan 8.150 nan 0.000 0.444 158 S N -0.737 114.951 115.700 -0.019 0.000 2.368 158 S HA -0.165 4.305 4.470 0.000 0.000 0.224 158 S C 1.947 176.491 174.600 -0.094 0.000 1.029 158 S CA 1.325 59.500 58.200 -0.041 0.000 0.988 158 S CB -0.261 62.914 63.200 -0.043 0.000 0.838 158 S HN 0.755 nan 8.310 nan 0.000 0.462 159 E N 0.996 121.121 120.200 -0.125 0.000 2.051 159 E HA -0.148 4.202 4.350 0.000 0.000 0.192 159 E C 1.959 178.308 176.600 -0.418 0.000 0.991 159 E CA 1.151 57.380 56.400 -0.286 0.000 0.799 159 E CB -0.204 29.380 29.700 -0.193 0.000 0.748 159 E HN 0.471 nan 8.360 nan 0.000 0.449 160 I N 0.986 121.487 120.570 -0.116 0.000 2.208 160 I HA -0.279 3.891 4.170 0.000 0.000 0.245 160 I C 2.594 178.821 176.117 0.183 0.000 1.097 160 I CA 1.095 62.446 61.300 0.084 0.000 1.363 160 I CB -0.350 37.768 38.000 0.197 0.000 1.051 160 I HN 0.196 nan 8.210 nan 0.000 0.413 161 A N 0.865 123.763 122.820 0.129 0.000 1.933 161 A HA -0.123 4.197 4.320 0.000 0.000 0.218 161 A C 2.431 180.085 177.584 0.117 0.000 1.175 161 A CA 1.827 53.965 52.037 0.168 0.000 0.628 161 A CB -1.381 17.650 19.000 0.052 0.000 0.814 161 A HN 0.475 nan 8.150 nan 0.000 0.444 162 G N -1.263 107.503 108.800 -0.057 0.000 2.446 162 G HA2 -0.225 3.735 3.960 0.000 0.000 0.217 162 G HA3 -0.225 3.735 3.960 0.000 0.000 0.217 162 G C 1.417 176.298 174.900 -0.032 0.000 1.168 162 G CA 1.241 46.276 45.100 -0.109 0.000 0.771 162 G HN 0.512 nan 8.290 nan 0.000 0.551 163 Y N -0.020 120.310 120.300 0.050 0.000 2.224 163 Y HA 0.041 4.591 4.550 0.000 0.000 0.289 163 Y C 2.508 178.388 175.900 -0.033 0.000 1.146 163 Y CA 0.230 58.316 58.100 -0.023 0.000 1.182 163 Y CB -0.923 37.474 38.460 -0.105 0.000 0.983 163 Y HN 0.172 nan 8.280 nan 0.000 0.524 164 F N 0.542 120.589 119.950 0.162 0.000 2.102 164 F HA -0.187 4.340 4.527 0.000 0.000 0.298 164 F C 2.120 177.962 175.800 0.070 0.000 1.105 164 F CA 1.686 59.745 58.000 0.099 0.000 1.239 164 F CB -0.616 38.421 39.000 0.062 0.000 0.991 164 F HN -0.009 nan 8.300 nan 0.000 0.474 165 D N -0.430 120.123 120.400 0.254 0.000 2.149 165 D HA -0.177 4.463 4.640 0.000 0.000 0.198 165 D C 2.313 178.683 176.300 0.116 0.000 0.990 165 D CA 0.931 55.017 54.000 0.144 0.000 0.839 165 D CB -0.397 40.458 40.800 0.090 0.000 0.948 165 D HN 0.176 nan 8.370 nan 0.000 0.460 166 R N 0.481 121.053 120.500 0.121 0.000 2.075 166 R HA -0.058 4.282 4.340 0.000 0.000 0.232 166 R C 2.045 178.401 176.300 0.094 0.000 1.126 166 R CA 1.314 57.475 56.100 0.102 0.000 0.963 166 R CB -0.082 30.293 30.300 0.124 0.000 0.858 166 R HN 0.108 nan 8.270 nan 0.000 0.435 167 A N 0.737 123.621 122.820 0.106 0.000 1.898 167 A HA -0.071 4.249 4.320 0.000 0.000 0.216 167 A C 2.335 179.981 177.584 0.104 0.000 1.181 167 A CA 1.571 53.663 52.037 0.092 0.000 0.620 167 A CB -0.693 18.360 19.000 0.089 0.000 0.819 167 A HN 0.523 nan 8.150 nan 0.000 0.442 168 A N -0.078 122.814 122.820 0.120 0.000 1.877 168 A HA 0.164 4.484 4.320 0.000 0.000 0.216 168 A C 2.484 180.115 177.584 0.077 0.000 1.186 168 A CA 2.072 54.168 52.037 0.099 0.000 0.620 168 A CB -1.026 18.032 19.000 0.096 0.000 0.822 168 A HN 1.091 nan 8.150 nan 0.000 0.443 169 A N -0.441 122.421 122.820 0.071 0.000 2.015 169 A HA 0.245 4.565 4.320 0.000 0.000 0.219 169 A C 2.318 179.936 177.584 0.056 0.000 1.163 169 A CA 1.721 53.792 52.037 0.057 0.000 0.646 169 A CB -0.713 18.317 19.000 0.051 0.000 0.806 169 A HN 1.028 nan 8.150 nan 0.000 0.448 170 A N -0.320 122.537 122.820 0.062 0.000 2.119 170 A HA 0.172 4.492 4.320 0.000 0.000 0.216 170 A C 1.874 179.502 177.584 0.072 0.000 1.152 170 A CA 1.549 53.620 52.037 0.056 0.000 0.708 170 A CB -0.538 18.489 19.000 0.045 0.000 0.805 170 A HN 1.124 nan 8.150 nan 0.000 0.460 171 V N -2.743 117.231 119.914 0.099 0.000 3.528 171 V HA 0.281 4.401 4.120 0.000 0.000 0.294 171 V C 0.596 176.754 176.094 0.107 0.000 1.404 171 V CA 0.615 63.003 62.300 0.147 0.000 1.065 171 V CB -0.802 31.154 31.823 0.222 0.000 0.904 171 V HN 0.504 nan 8.190 nan 0.000 0.435 172 S N 0.000 115.743 115.700 0.071 0.000 2.498 172 S HA 0.000 4.470 4.470 0.000 0.000 0.327 172 S CA 0.000 58.230 58.200 0.050 0.000 1.107 172 S CB 0.000 63.222 63.200 0.037 0.000 0.593 172 S HN 0.000 nan 8.310 nan 0.000 0.517