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 1e1q_1_G DATA FIRST_RESID 1 DATA SEQUENCE ATLKDITRRL KSIKNIQKIT KSMKMVAAAK YARAERELKP ARVYXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXLCGA IHSSVAKQMK XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXLA NIIYYSLKES TTSEQSARMT AMDNASKNAS EMIDKLTLTF DATA SEQUENCE NRTRQAVITK ELIEIISGAA AL 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.577 177.584 -0.011 0.000 1.274 1 A CA 0.000 52.033 52.037 -0.006 0.000 0.836 1 A CB 0.000 18.990 19.000 -0.017 0.000 0.831 2 T N 1.859 116.408 114.554 -0.008 0.000 3.579 2 T HA 0.314 4.664 4.350 0.000 0.000 0.360 2 T C 0.961 175.663 174.700 0.004 0.000 1.285 2 T CA -0.583 61.511 62.100 -0.011 0.000 1.127 2 T CB 0.824 69.694 68.868 0.003 0.000 1.244 2 T HN 0.654 nan 8.240 nan 0.000 0.476 3 L N 1.656 122.858 121.223 -0.035 0.000 2.013 3 L HA -0.189 4.151 4.340 0.000 0.000 0.212 3 L C 2.641 179.593 176.870 0.137 0.000 1.073 3 L CA 1.390 56.229 54.840 -0.001 0.000 0.753 3 L CB -0.460 41.538 42.059 -0.102 0.000 0.890 3 L HN 0.568 nan 8.230 nan 0.000 0.432 4 K N 0.318 120.764 120.400 0.077 0.000 2.020 4 K HA -0.195 4.125 4.320 0.000 0.000 0.212 4 K C 1.668 178.313 176.600 0.076 0.000 1.050 4 K CA 1.785 58.117 56.287 0.075 0.000 0.929 4 K CB -0.699 31.826 32.500 0.041 0.000 0.714 4 K HN 0.349 nan 8.250 nan 0.000 0.443 5 D N 0.755 121.192 120.400 0.061 0.000 2.088 5 D HA -0.117 4.523 4.640 0.000 0.000 0.191 5 D C 2.142 178.486 176.300 0.073 0.000 0.992 5 D CA 1.064 55.095 54.000 0.053 0.000 0.831 5 D CB -0.525 40.297 40.800 0.037 0.000 0.973 5 D HN 0.121 nan 8.370 nan 0.000 0.447 6 I N 0.817 121.452 120.570 0.109 0.000 2.145 6 I HA -0.337 3.833 4.170 0.000 0.000 0.244 6 I C 2.340 178.530 176.117 0.123 0.000 1.075 6 I CA 1.422 62.809 61.300 0.145 0.000 1.332 6 I CB -0.554 37.597 38.000 0.252 0.000 1.033 6 I HN 0.037 nan 8.210 nan 0.000 0.410 7 T N 0.130 114.779 114.554 0.159 0.000 2.665 7 T HA -0.268 4.083 4.350 0.000 0.000 0.268 7 T C 2.008 176.712 174.700 0.006 0.000 1.035 7 T CA 1.719 63.842 62.100 0.039 0.000 1.151 7 T CB -0.325 68.588 68.868 0.075 0.000 0.862 7 T HN 0.331 nan 8.240 nan 0.000 0.438 8 R N 0.805 121.322 120.500 0.029 0.000 2.082 8 R HA -0.095 4.245 4.340 0.000 0.000 0.234 8 R C 2.619 178.922 176.300 0.006 0.000 1.136 8 R CA 1.562 57.670 56.100 0.014 0.000 0.935 8 R CB -0.124 30.188 30.300 0.019 0.000 0.842 8 R HN 0.341 nan 8.270 nan 0.000 0.430 9 R N 0.288 120.797 120.500 0.015 0.000 2.091 9 R HA -0.141 4.199 4.340 0.000 0.000 0.238 9 R C 2.460 178.757 176.300 -0.004 0.000 1.136 9 R CA 1.652 57.757 56.100 0.009 0.000 0.959 9 R CB -0.496 29.814 30.300 0.017 0.000 0.856 9 R HN 0.290 nan 8.270 nan 0.000 0.437 10 L N 0.773 121.988 121.223 -0.013 0.000 2.083 10 L HA -0.198 4.142 4.340 0.000 0.000 0.209 10 L C 2.287 179.132 176.870 -0.042 0.000 1.083 10 L CA 1.486 56.303 54.840 -0.038 0.000 0.752 10 L CB -0.265 41.745 42.059 -0.081 0.000 0.899 10 L HN 0.164 nan 8.230 nan 0.000 0.433 11 K N -0.375 120.002 120.400 -0.038 0.000 2.057 11 K HA -0.158 4.162 4.320 0.000 0.000 0.206 11 K C 2.393 178.979 176.600 -0.023 0.000 1.050 11 K CA 1.616 57.883 56.287 -0.033 0.000 0.935 11 K CB -0.176 32.308 32.500 -0.027 0.000 0.715 11 K HN 0.358 nan 8.250 nan 0.000 0.439 12 S N 1.368 117.058 115.700 -0.016 0.000 2.344 12 S HA -0.160 4.310 4.470 0.000 0.000 0.217 12 S C 2.046 176.638 174.600 -0.013 0.000 1.033 12 S CA 1.170 59.363 58.200 -0.012 0.000 1.017 12 S CB -0.636 62.559 63.200 -0.007 0.000 0.941 12 S HN 0.227 nan 8.310 nan 0.000 0.430 13 I N 1.878 122.440 120.570 -0.013 0.000 2.454 13 I HA -0.159 4.011 4.170 0.000 0.000 0.254 13 I C 2.639 178.746 176.117 -0.018 0.000 1.156 13 I CA 1.300 62.592 61.300 -0.014 0.000 1.433 13 I CB -0.288 37.705 38.000 -0.011 0.000 1.082 13 I HN 0.349 nan 8.210 nan 0.000 0.432 14 K N 0.433 120.819 120.400 -0.023 0.000 2.097 14 K HA -0.116 4.204 4.320 0.000 0.000 0.205 14 K C 1.927 178.514 176.600 -0.020 0.000 1.050 14 K CA 1.043 57.315 56.287 -0.025 0.000 0.938 14 K CB -0.162 32.318 32.500 -0.033 0.000 0.718 14 K HN 0.296 nan 8.250 nan 0.000 0.442 15 N N 1.313 120.002 118.700 -0.018 0.000 2.058 15 N HA -0.130 4.610 4.740 0.000 0.000 0.191 15 N C 1.890 177.392 175.510 -0.014 0.000 1.037 15 N CA 1.229 54.270 53.050 -0.015 0.000 0.848 15 N CB -0.215 38.264 38.487 -0.013 0.000 1.021 15 N HN 0.133 nan 8.380 nan 0.000 0.422 16 I N 1.480 122.042 120.570 -0.013 0.000 2.185 16 I HA -0.315 3.855 4.170 0.000 0.000 0.246 16 I C 2.671 178.780 176.117 -0.013 0.000 1.088 16 I CA 1.245 62.537 61.300 -0.013 0.000 1.347 16 I CB -0.374 37.619 38.000 -0.012 0.000 1.041 16 I HN 0.244 nan 8.210 nan 0.000 0.415 17 Q N 1.501 121.292 119.800 -0.014 0.000 2.061 17 Q HA -0.242 4.098 4.340 0.000 0.000 0.204 17 Q C 2.141 178.133 176.000 -0.013 0.000 0.984 17 Q CA 1.883 57.677 55.803 -0.014 0.000 0.846 17 Q CB -0.028 28.701 28.738 -0.015 0.000 0.902 17 Q HN 0.505 nan 8.270 nan 0.000 0.421 18 K N -0.241 120.151 120.400 -0.013 0.000 2.031 18 K HA -0.038 4.282 4.320 0.000 0.000 0.205 18 K C 2.305 178.898 176.600 -0.011 0.000 1.049 18 K CA 1.052 57.331 56.287 -0.012 0.000 0.939 18 K CB -0.089 32.403 32.500 -0.012 0.000 0.717 18 K HN 0.176 nan 8.250 nan 0.000 0.438 19 I N 0.677 121.240 120.570 -0.011 0.000 2.127 19 I HA -0.315 3.855 4.170 0.000 0.000 0.241 19 I C 2.239 178.350 176.117 -0.011 0.000 1.075 19 I CA 1.391 62.685 61.300 -0.010 0.000 1.334 19 I CB -0.481 37.513 38.000 -0.010 0.000 1.040 19 I HN 0.165 nan 8.210 nan 0.000 0.405 20 T N 0.338 114.884 114.554 -0.013 0.000 2.759 20 T HA -0.234 4.116 4.350 0.000 0.000 0.269 20 T C 1.945 176.636 174.700 -0.014 0.000 1.042 20 T CA 1.412 63.503 62.100 -0.015 0.000 1.140 20 T CB -0.171 68.687 68.868 -0.017 0.000 0.864 20 T HN 0.288 nan 8.240 nan 0.000 0.455 21 K N 0.485 120.877 120.400 -0.012 0.000 2.057 21 K HA -0.057 4.263 4.320 0.000 0.000 0.207 21 K C 2.676 179.272 176.600 -0.008 0.000 1.049 21 K CA 1.346 57.626 56.287 -0.010 0.000 0.931 21 K CB -0.266 32.228 32.500 -0.010 0.000 0.714 21 K HN 0.164 nan 8.250 nan 0.000 0.440 22 S N 0.350 116.045 115.700 -0.007 0.000 2.383 22 S HA -0.061 4.409 4.470 0.000 0.000 0.227 22 S C 1.845 176.442 174.600 -0.004 0.000 1.026 22 S CA 1.075 59.273 58.200 -0.005 0.000 0.981 22 S CB -0.082 63.115 63.200 -0.005 0.000 0.818 22 S HN 0.289 nan 8.310 nan 0.000 0.472 23 M N 0.855 120.451 119.600 -0.007 0.000 2.296 23 M HA -0.039 4.441 4.480 0.000 0.000 0.265 23 M C 2.198 178.493 176.300 -0.009 0.000 1.064 23 M CA 1.117 56.412 55.300 -0.008 0.000 1.109 23 M CB -0.223 32.369 32.600 -0.013 0.000 1.396 23 M HN 0.217 nan 8.290 nan 0.000 0.430 24 K N 0.989 121.383 120.400 -0.010 0.000 2.103 24 K HA -0.085 4.235 4.320 0.000 0.000 0.204 24 K C 1.857 178.457 176.600 0.002 0.000 1.052 24 K CA 1.182 57.462 56.287 -0.010 0.000 0.945 24 K CB 0.045 32.538 32.500 -0.012 0.000 0.722 24 K HN 0.318 nan 8.250 nan 0.000 0.443 25 M N 0.412 120.014 119.600 0.004 0.000 2.175 25 M HA -0.138 4.342 4.480 0.000 0.000 0.264 25 M C 2.147 178.456 176.300 0.016 0.000 1.063 25 M CA 1.048 56.354 55.300 0.010 0.000 1.119 25 M CB 0.006 32.609 32.600 0.006 0.000 1.377 25 M HN -0.016 nan 8.290 nan 0.000 0.415 26 V N 0.393 120.313 119.914 0.011 0.000 2.270 26 V HA -0.234 3.886 4.120 0.000 0.000 0.245 26 V C 2.636 178.744 176.094 0.024 0.000 1.043 26 V CA 2.035 64.343 62.300 0.014 0.000 1.014 26 V CB -1.111 30.717 31.823 0.008 0.000 0.645 26 V HN 0.503 nan 8.190 nan 0.000 0.447 27 A N 0.059 122.891 122.820 0.020 0.000 1.917 27 A HA -0.211 4.109 4.320 0.000 0.000 0.219 27 A C 2.422 180.049 177.584 0.073 0.000 1.182 27 A CA 2.396 54.451 52.037 0.030 0.000 0.633 27 A CB -0.906 18.093 19.000 -0.000 0.000 0.819 27 A HN 0.606 nan 8.150 nan 0.000 0.448 28 A N -0.337 122.524 122.820 0.068 0.000 1.940 28 A HA 0.131 4.451 4.320 0.000 0.000 0.219 28 A C 2.500 180.154 177.584 0.117 0.000 1.176 28 A CA 2.241 54.350 52.037 0.119 0.000 0.631 28 A CB -0.976 18.069 19.000 0.075 0.000 0.814 28 A HN 1.073 nan 8.150 nan 0.000 0.446 29 A N -0.352 122.504 122.820 0.061 0.000 1.855 29 A HA -0.125 4.195 4.320 0.000 0.000 0.215 29 A C 2.131 179.730 177.584 0.025 0.000 1.191 29 A CA 1.701 53.756 52.037 0.030 0.000 0.613 29 A CB -0.462 18.548 19.000 0.017 0.000 0.829 29 A HN 0.491 nan 8.150 nan 0.000 0.442 30 K N -1.538 118.888 120.400 0.043 0.000 2.032 30 K HA -0.214 4.106 4.320 0.000 0.000 0.209 30 K C 2.008 178.646 176.600 0.062 0.000 1.048 30 K CA 1.937 58.248 56.287 0.041 0.000 0.927 30 K CB -0.462 32.066 32.500 0.046 0.000 0.712 30 K HN 0.636 nan 8.250 nan 0.000 0.441 31 Y N 1.383 121.670 120.300 -0.022 0.000 2.181 31 Y HA -0.223 4.327 4.550 0.000 0.000 0.288 31 Y C 2.076 177.961 175.900 -0.025 0.000 1.146 31 Y CA 1.130 59.214 58.100 -0.026 0.000 1.164 31 Y CB -0.584 37.861 38.460 -0.024 0.000 0.982 31 Y HN 0.055 nan 8.280 nan 0.000 0.515 32 A N 1.145 123.800 122.820 -0.276 0.000 1.865 32 A HA -0.236 4.084 4.320 0.000 0.000 0.217 32 A C 2.353 179.784 177.584 -0.256 0.000 1.191 32 A CA 2.160 53.989 52.037 -0.347 0.000 0.623 32 A CB -0.725 18.188 19.000 -0.145 0.000 0.826 32 A HN 0.574 nan 8.150 nan 0.000 0.444 33 R N -0.495 119.920 120.500 -0.142 0.000 2.080 33 R HA -0.101 4.239 4.340 0.000 0.000 0.236 33 R C 2.552 178.783 176.300 -0.116 0.000 1.137 33 R CA 1.330 57.370 56.100 -0.101 0.000 0.943 33 R CB -0.680 29.586 30.300 -0.056 0.000 0.846 33 R HN 0.507 nan 8.270 nan 0.000 0.431 34 A N 1.534 124.287 122.820 -0.111 0.000 1.884 34 A HA -0.303 4.018 4.320 0.000 0.000 0.219 34 A C 2.131 179.634 177.584 -0.135 0.000 1.197 34 A CA 1.925 53.905 52.037 -0.095 0.000 0.637 34 A CB -0.716 18.264 19.000 -0.034 0.000 0.827 34 A HN 0.508 nan 8.150 nan 0.000 0.450 35 E N -0.376 119.673 120.200 -0.253 0.000 2.097 35 E HA -0.281 4.069 4.350 0.000 0.000 0.196 35 E C 2.258 178.764 176.600 -0.156 0.000 1.000 35 E CA 1.558 57.804 56.400 -0.256 0.000 0.804 35 E CB -0.129 29.259 29.700 -0.520 0.000 0.740 35 E HN 0.655 nan 8.360 nan 0.000 0.454 36 R N 0.223 120.632 120.500 -0.152 0.000 2.083 36 R HA -0.131 4.209 4.340 0.000 0.000 0.237 36 R C 2.211 178.469 176.300 -0.070 0.000 1.137 36 R CA 1.733 57.775 56.100 -0.097 0.000 0.951 36 R CB -0.223 30.025 30.300 -0.087 0.000 0.851 36 R HN 0.270 nan 8.270 nan 0.000 0.434 37 E N 0.690 120.847 120.200 -0.072 0.000 2.511 37 E HA -0.100 4.250 4.350 0.000 0.000 0.196 37 E C 1.556 178.122 176.600 -0.056 0.000 1.066 37 E CA -0.057 56.310 56.400 -0.055 0.000 0.871 37 E CB 0.072 29.742 29.700 -0.051 0.000 0.863 37 E HN 0.119 nan 8.360 nan 0.000 0.520 38 L N 1.669 122.853 121.223 -0.065 0.000 1.933 38 L HA -0.276 4.064 4.340 0.000 0.000 0.220 38 L C 1.897 178.755 176.870 -0.020 0.000 1.078 38 L CA 1.984 56.788 54.840 -0.059 0.000 0.773 38 L CB -0.274 41.755 42.059 -0.049 0.000 0.890 38 L HN -0.126 nan 8.230 nan 0.000 0.434 39 K N -0.092 120.307 120.400 -0.002 0.000 2.020 39 K HA -0.134 4.187 4.320 0.000 0.000 0.212 39 K C 0.267 176.893 176.600 0.044 0.000 1.050 39 K CA 2.015 58.321 56.287 0.030 0.000 0.929 39 K CB -2.301 30.213 32.500 0.023 0.000 0.714 39 K HN 0.373 nan 8.250 nan 0.000 0.443 40 P HA -0.207 nan 4.420 nan 0.000 0.217 40 P C 1.268 178.563 177.300 -0.008 0.000 1.162 40 P CA 2.202 65.295 63.100 -0.011 0.000 0.901 40 P CB -0.199 31.473 31.700 -0.047 0.000 0.793 41 A N -0.458 122.386 122.820 0.039 0.000 2.070 41 A HA -0.175 4.145 4.320 0.000 0.000 0.220 41 A C 2.142 179.913 177.584 0.311 0.000 1.159 41 A CA 1.223 53.376 52.037 0.193 0.000 0.656 41 A CB -1.014 17.994 19.000 0.013 0.000 0.800 41 A HN 0.134 nan 8.150 nan 0.000 0.453 42 R N -0.663 119.984 120.500 0.245 0.000 2.323 42 R HA 0.059 4.399 4.340 0.000 0.000 0.198 42 R C 1.115 177.576 176.300 0.269 0.000 0.988 42 R CA 0.743 57.073 56.100 0.383 0.000 1.041 42 R CB -0.055 30.433 30.300 0.314 0.000 0.926 42 R HN 0.433 nan 8.270 nan 0.000 0.476 43 V N -0.272 119.795 119.914 0.256 0.000 3.174 43 V HA -0.003 4.117 4.120 0.000 0.000 0.254 43 V C 0.524 176.860 176.094 0.404 0.000 1.120 43 V CA 0.820 63.282 62.300 0.270 0.000 1.114 43 V CB -0.314 31.665 31.823 0.259 0.000 0.756 43 V HN 0.055 nan 8.190 nan 0.000 0.467 78 C N 2.490 121.606 119.300 -0.307 0.000 2.975 78 C HA 0.796 5.256 4.460 0.000 0.000 0.234 78 C C 1.486 176.341 174.990 -0.225 0.000 1.666 78 C CA 0.121 58.980 59.018 -0.266 0.000 1.534 78 C CB -0.676 26.870 27.740 -0.322 0.000 2.642 78 C HN 1.556 nan 8.230 nan 0.000 0.516 79 G N 1.880 110.583 108.800 -0.161 0.000 2.564 79 G HA2 -0.049 3.911 3.960 0.000 0.000 0.273 79 G HA3 -0.049 3.911 3.960 0.000 0.000 0.273 79 G C 0.773 175.604 174.900 -0.115 0.000 1.242 79 G CA 0.337 45.367 45.100 -0.116 0.000 0.951 79 G HN 1.257 nan 8.290 nan 0.000 0.564 80 A N -0.550 122.224 122.820 -0.077 0.000 2.327 80 A HA 0.543 4.863 4.320 0.000 0.000 0.228 80 A C 2.142 179.707 177.584 -0.032 0.000 1.275 80 A CA 1.003 53.011 52.037 -0.049 0.000 0.875 80 A CB -0.309 18.672 19.000 -0.032 0.000 0.925 80 A HN 0.609 nan 8.150 nan 0.000 0.493 81 I N 0.358 120.895 120.570 -0.056 0.000 2.045 81 I HA -0.279 3.891 4.170 0.000 0.000 0.233 81 I C 2.261 178.447 176.117 0.115 0.000 1.048 81 I CA 2.004 63.312 61.300 0.013 0.000 1.313 81 I CB -1.675 36.333 38.000 0.012 0.000 1.043 81 I HN 0.575 nan 8.210 nan 0.000 0.393 82 H N 0.404 119.463 119.070 -0.018 0.000 2.353 82 H HA -0.153 4.403 4.556 0.000 0.000 0.298 82 H C 2.406 177.727 175.328 -0.012 0.000 1.103 82 H CA 1.409 57.449 56.048 -0.014 0.000 1.293 82 H CB -0.108 29.646 29.762 -0.013 0.000 1.372 82 H HN 0.362 nan 8.280 nan 0.000 0.501 83 S N 0.849 116.613 115.700 0.107 0.000 2.359 83 S HA -0.226 4.244 4.470 0.000 0.000 0.222 83 S C 2.413 177.035 174.600 0.037 0.000 1.038 83 S CA 1.472 59.702 58.200 0.050 0.000 1.051 83 S CB -0.451 62.759 63.200 0.017 0.000 0.944 83 S HN 0.354 nan 8.310 nan 0.000 0.433 84 S N 1.839 117.557 115.700 0.030 0.000 2.359 84 S HA -0.161 4.309 4.470 0.000 0.000 0.222 84 S C 2.361 176.974 174.600 0.021 0.000 1.038 84 S CA 1.680 59.891 58.200 0.019 0.000 1.051 84 S CB -1.086 62.122 63.200 0.014 0.000 0.944 84 S HN 0.605 nan 8.310 nan 0.000 0.433 85 V N 0.841 120.772 119.914 0.028 0.000 2.407 85 V HA -0.091 4.029 4.120 0.000 0.000 0.248 85 V C 2.324 178.426 176.094 0.014 0.000 1.055 85 V CA 1.587 63.898 62.300 0.019 0.000 1.049 85 V CB -1.556 30.276 31.823 0.015 0.000 0.662 85 V HN 0.444 nan 8.190 nan 0.000 0.455 86 A N 0.824 123.656 122.820 0.020 0.000 1.873 86 A HA -0.123 4.197 4.320 0.000 0.000 0.215 86 A C 2.309 179.900 177.584 0.012 0.000 1.186 86 A CA 1.938 53.983 52.037 0.013 0.000 0.616 86 A CB -0.600 18.412 19.000 0.020 0.000 0.823 86 A HN 0.592 nan 8.150 nan 0.000 0.442 87 K N -0.618 119.790 120.400 0.014 0.000 2.152 87 K HA -0.206 4.114 4.320 0.000 0.000 0.206 87 K C 2.180 178.785 176.600 0.008 0.000 1.048 87 K CA 1.618 57.911 56.287 0.010 0.000 0.933 87 K CB -0.114 32.392 32.500 0.010 0.000 0.721 87 K HN 0.663 nan 8.250 nan 0.000 0.447 88 Q N 0.372 120.177 119.800 0.009 0.000 2.432 88 Q HA 0.067 4.407 4.340 0.000 0.000 0.205 88 Q C 1.047 177.051 176.000 0.007 0.000 0.945 88 Q CA 0.155 55.963 55.803 0.008 0.000 0.924 88 Q CB 0.299 29.043 28.738 0.009 0.000 1.016 88 Q HN 0.214 nan 8.270 nan 0.000 0.503 89 M N 1.408 121.012 119.600 0.007 0.000 3.310 89 M HA 0.178 4.658 4.480 0.000 0.000 0.233 89 M C -0.920 175.383 176.300 0.004 0.000 1.267 89 M CA 0.171 55.474 55.300 0.005 0.000 1.301 89 M CB -0.046 32.555 32.600 0.003 0.000 1.186 89 M HN -0.109 nan 8.290 nan 0.000 0.515 210 A N 0.951 123.805 122.820 0.057 0.000 1.970 210 A HA -0.415 3.905 4.320 0.000 0.000 0.227 210 A C 1.822 179.483 177.584 0.127 0.000 1.568 210 A CA 3.165 55.250 52.037 0.079 0.000 0.813 210 A CB -1.792 17.237 19.000 0.048 0.000 0.833 210 A HN 0.803 nan 8.150 nan 0.000 0.492 211 N N -0.229 118.537 118.700 0.110 0.000 2.150 211 N HA -0.264 4.476 4.740 0.000 0.000 0.196 211 N C 1.680 177.314 175.510 0.207 0.000 0.982 211 N CA 2.841 55.983 53.050 0.153 0.000 0.896 211 N CB -0.404 38.129 38.487 0.078 0.000 1.077 211 N HN 0.424 nan 8.380 nan 0.000 0.621 212 I N 1.747 122.400 120.570 0.137 0.000 2.145 212 I HA -0.278 3.892 4.170 0.000 0.000 0.244 212 I C 2.528 178.746 176.117 0.169 0.000 1.075 212 I CA 0.991 62.378 61.300 0.144 0.000 1.332 212 I CB -1.349 36.704 38.000 0.088 0.000 1.033 212 I HN 0.301 nan 8.210 nan 0.000 0.410 213 I N -0.132 120.524 120.570 0.143 0.000 2.163 213 I HA -0.349 3.821 4.170 0.000 0.000 0.243 213 I C 2.673 178.882 176.117 0.154 0.000 1.085 213 I CA 1.782 63.157 61.300 0.125 0.000 1.347 213 I CB -1.528 36.536 38.000 0.108 0.000 1.044 213 I HN 0.232 nan 8.210 nan 0.000 0.408 214 Y N 0.852 121.208 120.300 0.094 0.000 2.145 214 Y HA -0.328 4.222 4.550 0.000 0.000 0.286 214 Y C 2.860 178.829 175.900 0.114 0.000 1.145 214 Y CA 1.725 59.882 58.100 0.094 0.000 1.148 214 Y CB -0.742 37.785 38.460 0.112 0.000 0.981 214 Y HN 0.115 nan 8.280 nan 0.000 0.507 215 Y N 0.899 121.224 120.300 0.042 0.000 2.114 215 Y HA -0.255 4.296 4.550 0.000 0.000 0.284 215 Y C 2.963 178.806 175.900 -0.094 0.000 1.143 215 Y CA 2.170 60.240 58.100 -0.049 0.000 1.135 215 Y CB -0.995 37.504 38.460 0.065 0.000 0.980 215 Y HN 0.311 nan 8.280 nan 0.000 0.499 216 S N 0.121 115.852 115.700 0.052 0.000 2.359 216 S HA -0.266 4.204 4.470 0.000 0.000 0.222 216 S C 1.957 176.478 174.600 -0.131 0.000 1.038 216 S CA 1.836 60.015 58.200 -0.035 0.000 1.051 216 S CB -1.212 62.012 63.200 0.041 0.000 0.944 216 S HN 0.344 nan 8.310 nan 0.000 0.433 217 L N 1.893 123.047 121.223 -0.115 0.000 2.079 217 L HA -0.008 4.332 4.340 0.000 0.000 0.210 217 L C 2.776 179.522 176.870 -0.207 0.000 1.081 217 L CA 1.668 56.429 54.840 -0.132 0.000 0.752 217 L CB -0.731 41.274 42.059 -0.090 0.000 0.896 217 L HN 0.273 nan 8.230 nan 0.000 0.433 218 K N -0.421 119.771 120.400 -0.347 0.000 2.002 218 K HA -0.143 4.177 4.320 0.000 0.000 0.209 218 K C 2.005 178.434 176.600 -0.285 0.000 1.048 218 K CA 1.112 57.176 56.287 -0.372 0.000 0.930 218 K CB -0.267 31.903 32.500 -0.550 0.000 0.714 218 K HN 0.319 nan 8.250 nan 0.000 0.438 219 E N 0.803 120.784 120.200 -0.364 0.000 2.038 219 E HA -0.177 4.173 4.350 0.000 0.000 0.195 219 E C 2.052 178.559 176.600 -0.154 0.000 1.000 219 E CA 1.348 57.577 56.400 -0.285 0.000 0.803 219 E CB -0.641 28.839 29.700 -0.367 0.000 0.750 219 E HN 0.265 nan 8.360 nan 0.000 0.448 220 S N 0.825 116.446 115.700 -0.133 0.000 2.359 220 S HA -0.226 4.244 4.470 0.000 0.000 0.223 220 S C 2.282 176.854 174.600 -0.046 0.000 1.039 220 S CA 3.111 61.269 58.200 -0.071 0.000 1.042 220 S CB -0.776 62.389 63.200 -0.058 0.000 0.915 220 S HN 0.473 nan 8.310 nan 0.000 0.439 221 T N -0.730 113.789 114.554 -0.058 0.000 2.652 221 T HA -0.143 4.207 4.350 0.000 0.000 0.267 221 T C 1.982 176.684 174.700 0.003 0.000 1.039 221 T CA 2.171 64.256 62.100 -0.026 0.000 1.153 221 T CB -1.832 67.013 68.868 -0.039 0.000 0.863 221 T HN 0.481 nan 8.240 nan 0.000 0.428 222 T N 2.228 116.781 114.554 -0.002 0.000 2.607 222 T HA -0.151 4.199 4.350 0.000 0.000 0.267 222 T C 2.452 177.191 174.700 0.065 0.000 1.049 222 T CA 1.847 63.998 62.100 0.085 0.000 1.162 222 T CB -0.874 68.036 68.868 0.069 0.000 0.863 222 T HN 0.520 nan 8.240 nan 0.000 0.424 223 S N 0.888 116.588 115.700 0.001 0.000 2.369 223 S HA -0.226 4.244 4.470 0.000 0.000 0.225 223 S C 2.006 176.578 174.600 -0.047 0.000 1.043 223 S CA 1.761 59.941 58.200 -0.034 0.000 1.074 223 S CB -0.511 62.669 63.200 -0.032 0.000 0.962 223 S HN 0.643 nan 8.310 nan 0.000 0.433 224 E N 0.813 121.003 120.200 -0.017 0.000 2.035 224 E HA -0.245 4.105 4.350 0.000 0.000 0.204 224 E C 2.162 178.741 176.600 -0.035 0.000 1.025 224 E CA 1.422 57.816 56.400 -0.009 0.000 0.835 224 E CB -0.117 29.605 29.700 0.036 0.000 0.764 224 E HN 0.347 nan 8.360 nan 0.000 0.457 225 Q N 0.121 119.916 119.800 -0.010 0.000 2.297 225 Q HA -0.106 4.234 4.340 0.000 0.000 0.208 225 Q C 2.308 178.247 176.000 -0.101 0.000 0.981 225 Q CA 1.274 57.073 55.803 -0.007 0.000 0.876 225 Q CB -0.080 28.705 28.738 0.079 0.000 0.921 225 Q HN 0.231 nan 8.270 nan 0.000 0.446 226 S N 1.130 116.703 115.700 -0.211 0.000 2.345 226 S HA -0.066 4.404 4.470 0.000 0.000 0.219 226 S C 2.085 176.531 174.600 -0.255 0.000 1.031 226 S CA 0.919 58.850 58.200 -0.447 0.000 0.984 226 S CB -0.374 62.539 63.200 -0.479 0.000 0.874 226 S HN 0.520 nan 8.310 nan 0.000 0.451 227 A N 2.653 125.372 122.820 -0.170 0.000 1.849 227 A HA -0.244 4.076 4.320 0.000 0.000 0.217 227 A C 2.120 179.638 177.584 -0.111 0.000 1.202 227 A CA 2.148 54.111 52.037 -0.124 0.000 0.629 227 A CB -0.894 18.046 19.000 -0.099 0.000 0.834 227 A HN 0.472 nan 8.150 nan 0.000 0.447 228 R N -0.938 119.501 120.500 -0.101 0.000 2.103 228 R HA -0.203 4.137 4.340 0.000 0.000 0.242 228 R C 2.276 178.532 176.300 -0.074 0.000 1.142 228 R CA 2.130 58.180 56.100 -0.084 0.000 0.960 228 R CB -0.391 29.869 30.300 -0.067 0.000 0.858 228 R HN 0.608 nan 8.270 nan 0.000 0.439 229 M N 0.279 119.828 119.600 -0.085 0.000 2.108 229 M HA -0.157 4.323 4.480 0.000 0.000 0.261 229 M C 1.568 177.824 176.300 -0.074 0.000 1.066 229 M CA 2.291 57.547 55.300 -0.073 0.000 1.107 229 M CB -0.008 32.535 32.600 -0.096 0.000 1.356 229 M HN 0.259 nan 8.290 nan 0.000 0.406 230 T N 0.566 115.063 114.554 -0.095 0.000 2.777 230 T HA -0.011 4.339 4.350 0.000 0.000 0.266 230 T C 1.819 176.482 174.700 -0.061 0.000 1.040 230 T CA 1.304 63.357 62.100 -0.079 0.000 1.141 230 T CB -0.535 68.279 68.868 -0.090 0.000 0.868 230 T HN 0.552 nan 8.240 nan 0.000 0.444 231 A N 2.496 125.276 122.820 -0.066 0.000 1.851 231 A HA -0.118 4.202 4.320 0.000 0.000 0.216 231 A C 2.310 179.867 177.584 -0.046 0.000 1.195 231 A CA 1.712 53.715 52.037 -0.056 0.000 0.622 231 A CB -0.704 18.257 19.000 -0.065 0.000 0.831 231 A HN 0.287 nan 8.150 nan 0.000 0.444 232 M N -0.208 119.365 119.600 -0.045 0.000 2.149 232 M HA -0.149 4.331 4.480 0.000 0.000 0.261 232 M C 1.694 177.976 176.300 -0.029 0.000 1.064 232 M CA 1.888 57.167 55.300 -0.034 0.000 1.102 232 M CB -1.727 30.855 32.600 -0.031 0.000 1.369 232 M HN 0.578 nan 8.290 nan 0.000 0.408 233 D N 0.492 120.873 120.400 -0.032 0.000 2.117 233 D HA -0.153 4.487 4.640 0.000 0.000 0.197 233 D C 1.660 177.945 176.300 -0.024 0.000 0.987 233 D CA 1.277 55.261 54.000 -0.026 0.000 0.829 233 D CB 0.006 40.789 40.800 -0.029 0.000 0.961 233 D HN 0.243 nan 8.370 nan 0.000 0.460 234 N N -0.015 118.668 118.700 -0.028 0.000 2.171 234 N HA -0.051 4.689 4.740 0.000 0.000 0.184 234 N C 1.674 177.170 175.510 -0.022 0.000 1.021 234 N CA 1.317 54.352 53.050 -0.025 0.000 0.854 234 N CB -0.554 37.916 38.487 -0.028 0.000 0.994 234 N HN 0.264 nan 8.380 nan 0.000 0.426 235 A N 0.518 123.324 122.820 -0.024 0.000 1.969 235 A HA -0.103 4.217 4.320 0.000 0.000 0.218 235 A C 2.390 179.963 177.584 -0.018 0.000 1.169 235 A CA 1.883 53.907 52.037 -0.022 0.000 0.635 235 A CB -0.587 18.398 19.000 -0.024 0.000 0.810 235 A HN 0.416 nan 8.150 nan 0.000 0.445 236 S N -0.637 115.052 115.700 -0.018 0.000 2.414 236 S HA -0.063 4.407 4.470 0.000 0.000 0.227 236 S C 1.870 176.462 174.600 -0.014 0.000 1.022 236 S CA 1.238 59.429 58.200 -0.016 0.000 0.958 236 S CB -0.248 62.943 63.200 -0.015 0.000 0.797 236 S HN 0.551 nan 8.310 nan 0.000 0.493 237 K N 1.116 121.507 120.400 -0.015 0.000 2.057 237 K HA 0.012 4.333 4.320 0.000 0.000 0.206 237 K C 2.042 178.635 176.600 -0.012 0.000 1.050 237 K CA 1.388 57.668 56.287 -0.013 0.000 0.935 237 K CB -0.239 32.253 32.500 -0.013 0.000 0.715 237 K HN 0.331 nan 8.250 nan 0.000 0.439 238 N N 0.885 119.577 118.700 -0.013 0.000 2.120 238 N HA -0.152 4.588 4.740 0.000 0.000 0.188 238 N C 1.685 177.189 175.510 -0.010 0.000 1.024 238 N CA 1.422 54.465 53.050 -0.011 0.000 0.852 238 N CB -0.314 38.165 38.487 -0.012 0.000 1.003 238 N HN 0.184 nan 8.380 nan 0.000 0.424 239 A N 0.571 123.384 122.820 -0.011 0.000 1.877 239 A HA -0.095 4.225 4.320 0.000 0.000 0.216 239 A C 2.525 180.102 177.584 -0.011 0.000 1.186 239 A CA 1.805 53.835 52.037 -0.011 0.000 0.620 239 A CB -0.848 18.145 19.000 -0.013 0.000 0.822 239 A HN 0.265 nan 8.150 nan 0.000 0.443 240 S N 0.060 115.754 115.700 -0.011 0.000 2.359 240 S HA -0.237 4.233 4.470 0.000 0.000 0.223 240 S C 1.842 176.437 174.600 -0.008 0.000 1.039 240 S CA 1.870 60.064 58.200 -0.011 0.000 1.042 240 S CB -0.456 62.738 63.200 -0.010 0.000 0.915 240 S HN 0.736 nan 8.310 nan 0.000 0.439 241 E N 0.753 120.948 120.200 -0.007 0.000 2.085 241 E HA -0.148 4.202 4.350 0.000 0.000 0.194 241 E C 2.048 178.647 176.600 -0.002 0.000 0.994 241 E CA 1.071 57.468 56.400 -0.004 0.000 0.801 241 E CB -0.241 29.456 29.700 -0.004 0.000 0.743 241 E HN 0.455 nan 8.360 nan 0.000 0.453 242 M N 0.647 120.245 119.600 -0.003 0.000 2.374 242 M HA -0.106 4.374 4.480 0.000 0.000 0.264 242 M C 1.880 178.180 176.300 0.000 0.000 1.067 242 M CA 1.182 56.482 55.300 -0.000 0.000 1.103 242 M CB 0.128 32.727 32.600 -0.002 0.000 1.402 242 M HN 0.109 nan 8.290 nan 0.000 0.444 243 I N -0.056 120.511 120.570 -0.005 0.000 2.233 243 I HA -0.269 3.901 4.170 0.000 0.000 0.243 243 I C 1.585 177.699 176.117 -0.006 0.000 1.093 243 I CA 1.160 62.453 61.300 -0.011 0.000 1.380 243 I CB -0.600 37.389 38.000 -0.018 0.000 1.067 243 I HN 0.214 nan 8.210 nan 0.000 0.413 244 D N 1.063 121.461 120.400 -0.004 0.000 2.104 244 D HA -0.245 4.395 4.640 0.000 0.000 0.194 244 D C 2.057 178.364 176.300 0.012 0.000 0.994 244 D CA 1.341 55.342 54.000 0.002 0.000 0.830 244 D CB -0.223 40.577 40.800 0.001 0.000 0.959 244 D HN 0.195 nan 8.370 nan 0.000 0.452 245 K N 0.215 120.622 120.400 0.012 0.000 2.147 245 K HA -0.081 4.239 4.320 0.000 0.000 0.205 245 K C 1.917 178.536 176.600 0.031 0.000 1.049 245 K CA 0.827 57.126 56.287 0.018 0.000 0.936 245 K CB -0.084 32.424 32.500 0.013 0.000 0.722 245 K HN 0.137 nan 8.250 nan 0.000 0.446 246 L N 0.104 121.346 121.223 0.031 0.000 2.209 246 L HA -0.067 4.273 4.340 0.000 0.000 0.207 246 L C 2.179 179.101 176.870 0.087 0.000 1.094 246 L CA 1.039 55.910 54.840 0.053 0.000 0.790 246 L CB -0.307 41.774 42.059 0.037 0.000 0.932 246 L HN 0.214 nan 8.230 nan 0.000 0.447 247 T N 0.479 115.064 114.554 0.051 0.000 2.788 247 T HA -0.144 4.206 4.350 0.000 0.000 0.268 247 T C 1.940 176.716 174.700 0.126 0.000 1.044 247 T CA 1.182 63.321 62.100 0.065 0.000 1.139 247 T CB -0.201 68.673 68.868 0.010 0.000 0.867 247 T HN 0.172 nan 8.240 nan 0.000 0.454 248 L N 0.715 121.986 121.223 0.080 0.000 1.994 248 L HA -0.105 4.235 4.340 0.000 0.000 0.208 248 L C 2.985 179.904 176.870 0.081 0.000 1.071 248 L CA 1.309 56.191 54.840 0.069 0.000 0.745 248 L CB -1.343 40.740 42.059 0.041 0.000 0.892 248 L HN 0.214 nan 8.230 nan 0.000 0.431 249 T N -0.070 114.530 114.554 0.077 0.000 2.737 249 T HA -0.258 4.092 4.350 0.000 0.000 0.269 249 T C 1.605 176.355 174.700 0.083 0.000 1.040 249 T CA 1.668 63.806 62.100 0.064 0.000 1.142 249 T CB -0.429 68.474 68.868 0.059 0.000 0.861 249 T HN 0.237 nan 8.240 nan 0.000 0.456 250 F N 2.433 122.381 119.950 -0.002 0.000 2.171 250 F HA -0.074 4.453 4.527 0.000 0.000 0.300 250 F C 2.075 177.874 175.800 -0.002 0.000 1.090 250 F CA 1.010 59.008 58.000 -0.002 0.000 1.293 250 F CB -0.227 38.772 39.000 -0.002 0.000 1.013 250 F HN 0.064 nan 8.300 nan 0.000 0.486 251 N N 0.315 119.111 118.700 0.160 0.000 2.300 251 N HA -0.057 4.683 4.740 0.000 0.000 0.179 251 N C 1.903 177.401 175.510 -0.020 0.000 1.016 251 N CA 0.813 53.911 53.050 0.080 0.000 0.876 251 N CB -0.250 38.315 38.487 0.129 0.000 0.979 251 N HN 0.354 nan 8.380 nan 0.000 0.432 252 R N 0.403 120.895 120.500 -0.014 0.000 2.070 252 R HA -0.015 4.325 4.340 0.000 0.000 0.232 252 R C 2.165 178.420 176.300 -0.075 0.000 1.138 252 R CA 1.779 57.860 56.100 -0.032 0.000 0.936 252 R CB -0.726 29.564 30.300 -0.016 0.000 0.839 252 R HN 0.148 nan 8.270 nan 0.000 0.429 253 T N 0.843 115.330 114.554 -0.110 0.000 2.699 253 T HA -0.232 4.119 4.350 0.000 0.000 0.268 253 T C 1.776 176.358 174.700 -0.197 0.000 1.036 253 T CA 1.496 63.506 62.100 -0.149 0.000 1.147 253 T CB -0.254 68.503 68.868 -0.185 0.000 0.862 253 T HN 0.281 nan 8.240 nan 0.000 0.446 254 R N 0.791 121.115 120.500 -0.293 0.000 2.083 254 R HA -0.140 4.200 4.340 0.000 0.000 0.237 254 R C 2.589 178.808 176.300 -0.134 0.000 1.137 254 R CA 1.661 57.596 56.100 -0.276 0.000 0.951 254 R CB -0.190 29.902 30.300 -0.347 0.000 0.851 254 R HN 0.543 nan 8.270 nan 0.000 0.434 255 Q N -0.529 119.216 119.800 -0.091 0.000 2.046 255 Q HA -0.114 4.226 4.340 0.000 0.000 0.200 255 Q C 2.177 178.148 176.000 -0.049 0.000 0.975 255 Q CA 1.545 57.317 55.803 -0.052 0.000 0.836 255 Q CB -0.144 28.575 28.738 -0.032 0.000 0.896 255 Q HN 0.411 nan 8.270 nan 0.000 0.428 256 A N 0.548 123.335 122.820 -0.056 0.000 1.908 256 A HA -0.154 4.166 4.320 0.000 0.000 0.218 256 A C 2.368 179.922 177.584 -0.050 0.000 1.181 256 A CA 1.419 53.428 52.037 -0.046 0.000 0.627 256 A CB -0.794 18.178 19.000 -0.046 0.000 0.818 256 A HN 0.211 nan 8.150 nan 0.000 0.445 257 V N 0.195 120.068 119.914 -0.068 0.000 2.295 257 V HA -0.285 3.835 4.120 0.000 0.000 0.246 257 V C 2.431 178.498 176.094 -0.045 0.000 1.049 257 V CA 2.094 64.358 62.300 -0.060 0.000 1.024 257 V CB -0.662 31.112 31.823 -0.082 0.000 0.648 257 V HN 0.590 nan 8.190 nan 0.000 0.447 258 I N -0.098 120.444 120.570 -0.047 0.000 2.194 258 I HA -0.296 3.874 4.170 0.000 0.000 0.246 258 I C 2.519 178.621 176.117 -0.024 0.000 1.093 258 I CA 2.067 63.348 61.300 -0.032 0.000 1.355 258 I CB -0.661 37.323 38.000 -0.028 0.000 1.046 258 I HN 0.338 nan 8.210 nan 0.000 0.413 259 T N 0.364 114.903 114.554 -0.025 0.000 2.708 259 T HA -0.226 4.124 4.350 0.000 0.000 0.266 259 T C 1.955 176.644 174.700 -0.018 0.000 1.037 259 T CA 1.390 63.478 62.100 -0.019 0.000 1.146 259 T CB -0.189 68.667 68.868 -0.019 0.000 0.865 259 T HN 0.320 nan 8.240 nan 0.000 0.435 260 K N 1.031 121.418 120.400 -0.021 0.000 2.057 260 K HA -0.162 4.158 4.320 0.000 0.000 0.207 260 K C 2.338 178.928 176.600 -0.017 0.000 1.049 260 K CA 1.606 57.881 56.287 -0.019 0.000 0.931 260 K CB -0.122 32.364 32.500 -0.023 0.000 0.714 260 K HN 0.434 nan 8.250 nan 0.000 0.440 261 E N 0.252 120.441 120.200 -0.018 0.000 2.107 261 E HA -0.167 4.183 4.350 0.000 0.000 0.191 261 E C 2.086 178.679 176.600 -0.012 0.000 0.982 261 E CA 0.397 56.788 56.400 -0.015 0.000 0.809 261 E CB 0.055 29.745 29.700 -0.016 0.000 0.756 261 E HN 0.172 nan 8.360 nan 0.000 0.459 262 L N 1.267 122.483 121.223 -0.012 0.000 2.012 262 L HA -0.162 4.179 4.340 0.000 0.000 0.210 262 L C 2.169 179.034 176.870 -0.009 0.000 1.073 262 L CA 1.541 56.375 54.840 -0.010 0.000 0.748 262 L CB -0.641 41.412 42.059 -0.010 0.000 0.891 262 L HN 0.250 nan 8.230 nan 0.000 0.431 263 I N -0.757 119.808 120.570 -0.010 0.000 2.252 263 I HA -0.283 3.887 4.170 0.000 0.000 0.245 263 I C 2.324 178.436 176.117 -0.008 0.000 1.102 263 I CA 1.072 62.367 61.300 -0.008 0.000 1.385 263 I CB -0.246 37.749 38.000 -0.009 0.000 1.064 263 I HN 0.324 nan 8.210 nan 0.000 0.414 264 E N 0.864 121.059 120.200 -0.009 0.000 2.051 264 E HA -0.223 4.127 4.350 0.000 0.000 0.192 264 E C 2.301 178.897 176.600 -0.006 0.000 0.991 264 E CA 1.422 57.818 56.400 -0.008 0.000 0.799 264 E CB -0.182 29.514 29.700 -0.008 0.000 0.748 264 E HN 0.473 nan 8.360 nan 0.000 0.449 265 I N 0.941 121.507 120.570 -0.006 0.000 2.163 265 I HA -0.311 3.859 4.170 0.000 0.000 0.243 265 I C 2.379 178.493 176.117 -0.005 0.000 1.085 265 I CA 1.212 62.508 61.300 -0.005 0.000 1.347 265 I CB -0.303 37.694 38.000 -0.005 0.000 1.044 265 I HN 0.109 nan 8.210 nan 0.000 0.408 266 I N 0.034 120.601 120.570 -0.005 0.000 2.163 266 I HA -0.270 3.900 4.170 0.000 0.000 0.240 266 I C 2.676 178.790 176.117 -0.004 0.000 1.081 266 I CA 1.321 62.618 61.300 -0.004 0.000 1.353 266 I CB -0.404 37.593 38.000 -0.005 0.000 1.054 266 I HN 0.121 nan 8.210 nan 0.000 0.407 267 S N 0.852 116.549 115.700 -0.004 0.000 2.372 267 S HA -0.224 4.246 4.470 0.000 0.000 0.227 267 S C 2.105 176.702 174.600 -0.004 0.000 1.044 267 S CA 1.695 59.892 58.200 -0.004 0.000 1.050 267 S CB -1.024 62.173 63.200 -0.005 0.000 0.901 267 S HN 0.679 nan 8.310 nan 0.000 0.447 268 G N 0.653 109.451 108.800 -0.004 0.000 2.443 268 G HA2 0.081 4.041 3.960 0.000 0.000 0.219 268 G HA3 0.081 4.041 3.960 0.000 0.000 0.219 268 G C 1.443 176.341 174.900 -0.003 0.000 1.131 268 G CA 0.831 45.929 45.100 -0.003 0.000 0.775 268 G HN 0.592 nan 8.290 nan 0.000 0.547 269 A N 1.019 123.837 122.820 -0.003 0.000 1.898 269 A HA 0.476 4.796 4.320 0.000 0.000 0.214 269 A C 2.689 180.272 177.584 -0.002 0.000 1.183 269 A CA 1.730 53.765 52.037 -0.003 0.000 0.622 269 A CB -0.568 18.430 19.000 -0.003 0.000 0.824 269 A HN 0.645 nan 8.150 nan 0.000 0.444 270 A N -0.472 122.347 122.820 -0.003 0.000 2.119 270 A HA 0.361 4.681 4.320 0.000 0.000 0.217 270 A C 2.121 179.704 177.584 -0.002 0.000 1.153 270 A CA 1.404 53.440 52.037 -0.002 0.000 0.692 270 A CB -0.553 18.446 19.000 -0.003 0.000 0.799 270 A HN 0.935 nan 8.150 nan 0.000 0.458 271 A N -0.698 122.121 122.820 -0.002 0.000 2.218 271 A HA 0.435 4.755 4.320 0.000 0.000 0.209 271 A C 1.058 178.641 177.584 -0.002 0.000 1.168 271 A CA -0.142 51.893 52.037 -0.002 0.000 0.804 271 A CB -0.275 18.723 19.000 -0.003 0.000 0.834 271 A HN 0.444 nan 8.150 nan 0.000 0.482 272 L N 0.000 121.222 121.223 -0.002 0.000 2.949 272 L HA 0.000 4.340 4.340 0.000 0.000 0.249 272 L CA 0.000 54.839 54.840 -0.002 0.000 0.813 272 L CB 0.000 42.058 42.059 -0.002 0.000 0.961 272 L HN 0.000 nan 8.230 nan 0.000 0.502