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 2jj1_1_G DATA FIRST_RESID 1 DATA SEQUENCE ATLKDITRRL KSIKNIQKIT KSMKMVAAAK YARAERELKP ARVYGVGXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XSSDRGLCGA IHSSVAKQMX XXXXXXXXXX DATA SEQUENCE XXXXXIGVGD KIRSIXXXXX XXXXXXXXKE VGRRPPTFGD XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX IFNRFRSVIS YKTXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXEYSLA 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 0.000 177.587 177.584 0.004 0.000 1.274 1 A CA 0.000 52.042 52.037 0.009 0.000 0.836 1 A CB 0.000 19.005 19.000 0.009 0.000 0.831 2 T N 0.569 115.130 114.554 0.012 0.000 2.945 2 T HA 0.598 4.947 4.350 -0.001 0.000 0.286 2 T C 1.243 175.958 174.700 0.026 0.000 1.025 2 T CA -0.211 61.893 62.100 0.007 0.000 1.039 2 T CB 1.391 70.265 68.868 0.011 0.000 1.068 2 T HN 0.344 nan 8.240 nan 0.000 0.497 3 L N 0.158 121.383 121.223 0.003 0.000 2.043 3 L HA -0.177 4.163 4.340 -0.001 0.000 0.212 3 L C 2.665 179.630 176.870 0.157 0.000 1.075 3 L CA 1.419 56.286 54.840 0.046 0.000 0.752 3 L CB -0.493 41.543 42.059 -0.039 0.000 0.891 3 L HN 0.614 nan 8.230 nan 0.000 0.432 4 K N 0.151 120.605 120.400 0.090 0.000 2.026 4 K HA -0.168 4.151 4.320 -0.001 0.000 0.208 4 K C 1.750 178.393 176.600 0.072 0.000 1.048 4 K CA 1.447 57.782 56.287 0.079 0.000 0.929 4 K CB -0.202 32.326 32.500 0.047 0.000 0.713 4 K HN 0.242 nan 8.250 nan 0.000 0.439 5 D N 0.128 120.565 120.400 0.061 0.000 2.087 5 D HA -0.172 4.468 4.640 -0.001 0.000 0.192 5 D C 1.983 178.322 176.300 0.065 0.000 0.993 5 D CA 1.593 55.623 54.000 0.051 0.000 0.828 5 D CB -0.214 40.610 40.800 0.040 0.000 0.968 5 D HN 0.223 nan 8.370 nan 0.000 0.448 6 I N 1.091 121.723 120.570 0.103 0.000 2.286 6 I HA -0.235 3.934 4.170 -0.001 0.000 0.248 6 I C 2.412 178.588 176.117 0.099 0.000 1.115 6 I CA 1.061 62.440 61.300 0.131 0.000 1.392 6 I CB -0.396 37.742 38.000 0.231 0.000 1.065 6 I HN -0.044 nan 8.210 nan 0.000 0.418 7 T N 0.101 114.727 114.554 0.120 0.000 2.788 7 T HA -0.189 4.161 4.350 -0.001 0.000 0.268 7 T C 2.057 176.746 174.700 -0.018 0.000 1.044 7 T CA 1.242 63.344 62.100 0.004 0.000 1.139 7 T CB -0.205 68.692 68.868 0.049 0.000 0.867 7 T HN 0.302 nan 8.240 nan 0.000 0.454 8 R N 0.619 121.127 120.500 0.013 0.000 2.055 8 R HA 0.097 4.436 4.340 -0.001 0.000 0.226 8 R C 2.718 179.016 176.300 -0.003 0.000 1.135 8 R CA 0.765 56.866 56.100 0.002 0.000 0.959 8 R CB -0.053 30.254 30.300 0.011 0.000 0.854 8 R HN 0.246 nan 8.270 nan 0.000 0.431 9 R N 0.449 120.953 120.500 0.007 0.000 2.133 9 R HA -0.202 4.137 4.340 -0.001 0.000 0.247 9 R C 2.351 178.646 176.300 -0.009 0.000 1.151 9 R CA 1.521 57.624 56.100 0.004 0.000 0.971 9 R CB -0.491 29.818 30.300 0.015 0.000 0.866 9 R HN 0.266 nan 8.270 nan 0.000 0.447 10 L N 0.697 121.907 121.223 -0.023 0.000 2.017 10 L HA -0.207 4.133 4.340 -0.001 0.000 0.208 10 L C 2.618 179.460 176.870 -0.048 0.000 1.073 10 L CA 1.496 56.307 54.840 -0.049 0.000 0.745 10 L CB -0.318 41.680 42.059 -0.102 0.000 0.894 10 L HN 0.125 nan 8.230 nan 0.000 0.432 11 K N -0.360 120.013 120.400 -0.046 0.000 2.063 11 K HA -0.199 4.120 4.320 -0.001 0.000 0.208 11 K C 2.307 178.892 176.600 -0.026 0.000 1.048 11 K CA 1.960 58.224 56.287 -0.038 0.000 0.928 11 K CB -0.119 32.362 32.500 -0.031 0.000 0.713 11 K HN 0.448 nan 8.250 nan 0.000 0.442 12 S N 0.690 116.379 115.700 -0.018 0.000 2.371 12 S HA -0.055 4.414 4.470 -0.001 0.000 0.224 12 S C 1.969 176.562 174.600 -0.012 0.000 1.029 12 S CA 0.752 58.945 58.200 -0.012 0.000 0.978 12 S CB -0.422 62.774 63.200 -0.007 0.000 0.833 12 S HN 0.223 nan 8.310 nan 0.000 0.466 13 I N 1.354 121.916 120.570 -0.013 0.000 2.928 13 I HA 0.011 4.181 4.170 -0.001 0.000 0.266 13 I C 2.416 178.524 176.117 -0.015 0.000 1.234 13 I CA 0.693 61.986 61.300 -0.012 0.000 1.483 13 I CB -0.145 37.849 38.000 -0.009 0.000 1.097 13 I HN 0.259 nan 8.210 nan 0.000 0.455 14 K N 0.511 120.899 120.400 -0.021 0.000 2.116 14 K HA -0.061 4.259 4.320 -0.001 0.000 0.203 14 K C 1.798 178.387 176.600 -0.018 0.000 1.052 14 K CA 0.751 57.024 56.287 -0.023 0.000 0.952 14 K CB -0.036 32.444 32.500 -0.032 0.000 0.729 14 K HN 0.229 nan 8.250 nan 0.000 0.446 15 N N 1.475 120.165 118.700 -0.016 0.000 2.058 15 N HA -0.099 4.640 4.740 -0.001 0.000 0.191 15 N C 1.867 177.371 175.510 -0.009 0.000 1.037 15 N CA 1.080 54.123 53.050 -0.012 0.000 0.848 15 N CB -0.201 38.279 38.487 -0.011 0.000 1.021 15 N HN 0.103 nan 8.380 nan 0.000 0.422 16 I N 1.340 121.905 120.570 -0.008 0.000 2.151 16 I HA -0.301 3.868 4.170 -0.001 0.000 0.243 16 I C 2.601 178.715 176.117 -0.005 0.000 1.080 16 I CA 1.161 62.457 61.300 -0.006 0.000 1.339 16 I CB -0.279 37.718 38.000 -0.005 0.000 1.039 16 I HN 0.255 nan 8.210 nan 0.000 0.409 17 Q N 1.346 121.141 119.800 -0.007 0.000 2.152 17 Q HA -0.261 4.078 4.340 -0.001 0.000 0.206 17 Q C 2.070 178.067 176.000 -0.006 0.000 0.985 17 Q CA 1.844 57.643 55.803 -0.007 0.000 0.863 17 Q CB 0.015 28.747 28.738 -0.009 0.000 0.904 17 Q HN 0.530 nan 8.270 nan 0.000 0.422 18 K N -0.371 120.025 120.400 -0.007 0.000 2.076 18 K HA -0.022 4.297 4.320 -0.001 0.000 0.204 18 K C 2.244 178.842 176.600 -0.004 0.000 1.051 18 K CA 1.034 57.318 56.287 -0.006 0.000 0.949 18 K CB -0.015 32.481 32.500 -0.007 0.000 0.726 18 K HN 0.202 nan 8.250 nan 0.000 0.443 19 I N 1.322 121.890 120.570 -0.004 0.000 2.163 19 I HA -0.269 3.901 4.170 -0.001 0.000 0.240 19 I C 2.603 178.719 176.117 -0.001 0.000 1.081 19 I CA 1.614 62.913 61.300 -0.002 0.000 1.353 19 I CB -0.966 37.032 38.000 -0.002 0.000 1.054 19 I HN 0.263 nan 8.210 nan 0.000 0.407 20 T N -0.827 113.726 114.554 -0.002 0.000 2.803 20 T HA -0.265 4.085 4.350 -0.001 0.000 0.269 20 T C 1.826 176.526 174.700 -0.002 0.000 1.052 20 T CA 1.615 63.714 62.100 -0.001 0.000 1.136 20 T CB -0.364 68.503 68.868 -0.001 0.000 0.864 20 T HN 0.302 nan 8.240 nan 0.000 0.467 21 K N 1.312 121.710 120.400 -0.002 0.000 2.155 21 K HA -0.037 4.283 4.320 -0.001 0.000 0.203 21 K C 2.636 179.236 176.600 0.000 0.000 1.052 21 K CA 1.240 57.527 56.287 -0.001 0.000 0.948 21 K CB -0.146 32.352 32.500 -0.002 0.000 0.728 21 K HN 0.562 nan 8.250 nan 0.000 0.448 22 S N 0.175 115.875 115.700 0.000 0.000 2.377 22 S HA -0.095 4.374 4.470 -0.001 0.000 0.223 22 S C 2.043 176.645 174.600 0.003 0.000 1.030 22 S CA 0.725 58.926 58.200 0.001 0.000 0.970 22 S CB -0.258 62.942 63.200 0.001 0.000 0.830 22 S HN 0.231 nan 8.310 nan 0.000 0.473 23 M N 1.654 121.255 119.600 0.002 0.000 2.159 23 M HA -0.039 4.440 4.480 -0.001 0.000 0.263 23 M C 2.514 178.815 176.300 0.002 0.000 1.063 23 M CA 1.572 56.873 55.300 0.003 0.000 1.110 23 M CB -0.406 32.195 32.600 0.002 0.000 1.374 23 M HN 0.368 nan 8.290 nan 0.000 0.411 24 K N 0.516 120.916 120.400 0.000 0.000 2.044 24 K HA -0.197 4.123 4.320 -0.001 0.000 0.210 24 K C 1.973 178.576 176.600 0.005 0.000 1.049 24 K CA 1.454 57.740 56.287 -0.002 0.000 0.927 24 K CB 0.009 32.507 32.500 -0.004 0.000 0.713 24 K HN 0.257 nan 8.250 nan 0.000 0.443 25 M N 0.588 120.193 119.600 0.008 0.000 2.229 25 M HA -0.118 4.361 4.480 -0.001 0.000 0.264 25 M C 2.228 178.539 176.300 0.017 0.000 1.063 25 M CA 0.936 56.244 55.300 0.014 0.000 1.114 25 M CB -0.347 32.259 32.600 0.010 0.000 1.387 25 M HN 0.044 nan 8.290 nan 0.000 0.420 26 V N 0.315 120.237 119.914 0.013 0.000 2.307 26 V HA -0.202 3.917 4.120 -0.001 0.000 0.245 26 V C 2.660 178.766 176.094 0.021 0.000 1.045 26 V CA 1.778 64.086 62.300 0.013 0.000 1.024 26 V CB -1.157 30.670 31.823 0.008 0.000 0.651 26 V HN 0.466 nan 8.190 nan 0.000 0.449 27 A N 0.077 122.909 122.820 0.020 0.000 1.908 27 A HA -0.180 4.140 4.320 -0.001 0.000 0.218 27 A C 2.437 180.062 177.584 0.067 0.000 1.181 27 A CA 2.263 54.317 52.037 0.028 0.000 0.627 27 A CB -0.891 18.112 19.000 0.005 0.000 0.818 27 A HN 0.585 nan 8.150 nan 0.000 0.445 28 A N -0.157 122.701 122.820 0.063 0.000 1.908 28 A HA 0.081 4.401 4.320 -0.001 0.000 0.218 28 A C 2.518 180.180 177.584 0.130 0.000 1.181 28 A CA 2.383 54.491 52.037 0.119 0.000 0.627 28 A CB -1.063 17.983 19.000 0.076 0.000 0.818 28 A HN 1.139 nan 8.150 nan 0.000 0.445 29 A N -0.470 122.389 122.820 0.064 0.000 1.933 29 A HA -0.137 4.183 4.320 -0.001 0.000 0.218 29 A C 2.102 179.694 177.584 0.013 0.000 1.175 29 A CA 1.770 53.825 52.037 0.031 0.000 0.628 29 A CB -0.362 18.648 19.000 0.016 0.000 0.814 29 A HN 0.555 nan 8.150 nan 0.000 0.444 30 K N -1.923 118.493 120.400 0.025 0.000 2.228 30 K HA -0.037 4.282 4.320 -0.001 0.000 0.202 30 K C 1.850 178.451 176.600 0.000 0.000 1.051 30 K CA 1.138 57.427 56.287 0.003 0.000 0.960 30 K CB -0.219 32.285 32.500 0.006 0.000 0.743 30 K HN 0.656 nan 8.250 nan 0.000 0.458 31 Y N 1.424 121.680 120.300 -0.074 0.000 2.153 31 Y HA -0.119 4.430 4.550 -0.001 0.000 0.289 31 Y C 2.181 178.006 175.900 -0.126 0.000 1.127 31 Y CA 1.289 59.324 58.100 -0.108 0.000 1.131 31 Y CB -0.474 37.939 38.460 -0.079 0.000 0.995 31 Y HN -0.028 nan 8.280 nan 0.000 0.505 32 A N 1.152 123.744 122.820 -0.380 0.000 1.933 32 A HA -0.150 4.170 4.320 -0.001 0.000 0.218 32 A C 2.237 179.632 177.584 -0.317 0.000 1.175 32 A CA 1.572 53.349 52.037 -0.434 0.000 0.628 32 A CB -0.521 18.387 19.000 -0.153 0.000 0.814 32 A HN 0.440 nan 8.150 nan 0.000 0.444 33 R N -0.499 119.879 120.500 -0.203 0.000 2.115 33 R HA 0.012 4.351 4.340 -0.001 0.000 0.230 33 R C 2.222 178.410 176.300 -0.186 0.000 1.111 33 R CA 1.260 57.268 56.100 -0.153 0.000 0.976 33 R CB -0.832 29.412 30.300 -0.094 0.000 0.870 33 R HN 0.537 nan 8.270 nan 0.000 0.445 34 A N 0.601 123.276 122.820 -0.241 0.000 2.021 34 A HA -0.052 4.268 4.320 -0.001 0.000 0.216 34 A C 2.033 179.408 177.584 -0.347 0.000 1.163 34 A CA 0.611 52.497 52.037 -0.253 0.000 0.676 34 A CB -0.060 18.811 19.000 -0.214 0.000 0.818 34 A HN 0.136 nan 8.150 nan 0.000 0.453 35 E N 0.310 120.202 120.200 -0.513 0.000 2.076 35 E HA -0.064 4.286 4.350 -0.001 0.000 0.190 35 E C 1.547 177.963 176.600 -0.307 0.000 0.979 35 E CA 0.604 56.669 56.400 -0.557 0.000 0.807 35 E CB -0.027 29.157 29.700 -0.860 0.000 0.761 35 E HN 0.533 nan 8.360 nan 0.000 0.454 36 R N 0.236 120.584 120.500 -0.253 0.000 2.325 36 R HA 0.034 4.374 4.340 -0.001 0.000 0.214 36 R C 1.357 177.590 176.300 -0.112 0.000 0.961 36 R CA 0.276 56.288 56.100 -0.146 0.000 1.086 36 R CB 0.190 30.417 30.300 -0.122 0.000 1.037 36 R HN 0.104 nan 8.270 nan 0.000 0.493 37 E N -0.628 119.491 120.200 -0.136 0.000 2.572 37 E HA 0.042 4.391 4.350 -0.001 0.000 0.220 37 E C 0.953 177.492 176.600 -0.103 0.000 0.945 37 E CA -0.054 56.285 56.400 -0.101 0.000 1.070 37 E CB 0.469 30.105 29.700 -0.107 0.000 1.090 37 E HN 0.099 nan 8.360 nan 0.000 0.506 38 L N 1.022 122.167 121.223 -0.129 0.000 2.270 38 L HA 0.074 4.414 4.340 -0.001 0.000 0.210 38 L C 1.676 178.535 176.870 -0.018 0.000 1.104 38 L CA 1.472 56.249 54.840 -0.105 0.000 0.804 38 L CB 0.058 42.028 42.059 -0.148 0.000 0.937 38 L HN -0.077 nan 8.230 nan 0.000 0.450 39 K N 0.023 120.417 120.400 -0.010 0.000 2.002 39 K HA -0.097 4.223 4.320 -0.001 0.000 0.209 39 K C -0.452 176.188 176.600 0.065 0.000 1.048 39 K CA 1.841 58.149 56.287 0.035 0.000 0.930 39 K CB -1.358 31.154 32.500 0.021 0.000 0.714 39 K HN 0.342 nan 8.250 nan 0.000 0.438 40 P HA -0.031 nan 4.420 nan 0.000 0.225 40 P C 0.405 177.785 177.300 0.133 0.000 1.156 40 P CA 1.006 64.154 63.100 0.081 0.000 0.787 40 P CB 0.191 31.919 31.700 0.047 0.000 0.802 41 A N -0.947 121.947 122.820 0.123 0.000 2.275 41 A HA 0.128 4.447 4.320 -0.001 0.000 0.212 41 A C 2.099 179.872 177.584 0.315 0.000 1.201 41 A CA 0.186 52.344 52.037 0.203 0.000 0.843 41 A CB -0.603 18.461 19.000 0.106 0.000 0.873 41 A HN -0.003 nan 8.150 nan 0.000 0.492 42 R N -1.540 119.120 120.500 0.266 0.000 2.123 42 R HA 0.048 4.387 4.340 -0.001 0.000 0.209 42 R C 1.925 178.370 176.300 0.243 0.000 1.078 42 R CA 1.039 57.345 56.100 0.343 0.000 1.028 42 R CB -0.258 30.200 30.300 0.263 0.000 0.939 42 R HN 0.323 nan 8.270 nan 0.000 0.463 43 V N 0.496 120.524 119.914 0.190 0.000 2.490 43 V HA -0.245 3.875 4.120 -0.001 0.000 0.250 43 V C 1.449 177.631 176.094 0.147 0.000 1.061 43 V CA 1.630 64.011 62.300 0.136 0.000 1.064 43 V CB -0.351 31.542 31.823 0.116 0.000 0.670 43 V HN 0.363 nan 8.190 nan 0.000 0.461 44 Y N 0.713 121.066 120.300 0.088 0.000 2.632 44 Y HA 0.149 4.699 4.550 -0.001 0.000 0.301 44 Y C 1.992 177.926 175.900 0.056 0.000 1.172 44 Y CA 1.026 59.181 58.100 0.092 0.000 1.328 44 Y CB -0.195 38.358 38.460 0.155 0.000 1.016 44 Y HN 0.291 nan 8.280 nan 0.000 0.529 45 G N -1.102 107.764 108.800 0.110 0.000 2.441 45 G HA2 -0.132 3.827 3.960 -0.001 0.000 0.212 45 G HA3 -0.132 3.827 3.960 -0.001 0.000 0.212 45 G C 1.429 176.110 174.900 -0.365 0.000 1.164 45 G CA 0.845 45.810 45.100 -0.224 0.000 0.811 45 G HN 0.270 nan 8.290 nan 0.000 0.535 46 V N 1.038 120.809 119.914 -0.239 0.000 2.809 46 V HA 0.191 4.311 4.120 -0.001 0.000 0.256 46 V C 1.742 177.748 176.094 -0.147 0.000 1.080 46 V CA 1.025 63.214 62.300 -0.185 0.000 1.102 46 V CB -0.677 31.082 31.823 -0.106 0.000 0.705 46 V HN 0.387 nan 8.190 nan 0.000 0.475 73 S N 0.437 116.245 115.700 0.178 0.000 2.694 73 S HA 0.619 5.089 4.470 -0.001 0.000 0.273 73 S C -0.951 173.679 174.600 0.049 0.000 1.180 73 S CA 0.135 58.405 58.200 0.116 0.000 0.864 73 S CB 0.582 63.856 63.200 0.124 0.000 1.198 73 S HN 0.379 nan 8.310 nan 0.000 0.499 74 D N 0.489 120.895 120.400 0.011 0.000 2.162 74 D HA 0.176 4.816 4.640 -0.001 0.000 0.205 74 D C 0.828 177.082 176.300 -0.076 0.000 0.964 74 D CA 0.766 54.738 54.000 -0.047 0.000 0.847 74 D CB -0.053 40.733 40.800 -0.024 0.000 0.988 74 D HN 0.465 nan 8.370 nan 0.000 0.480 75 R N 0.825 121.328 120.500 0.006 0.000 2.234 75 R HA 0.446 4.785 4.340 -0.001 0.000 0.324 75 R C 0.623 176.995 176.300 0.119 0.000 1.054 75 R CA -0.303 55.814 56.100 0.029 0.000 0.912 75 R CB 0.712 31.036 30.300 0.040 0.000 1.030 75 R HN 0.068 nan 8.270 nan 0.000 0.455 76 G N 2.321 111.155 108.800 0.057 0.000 2.546 76 G HA2 0.181 4.141 3.960 -0.001 0.000 0.239 76 G HA3 0.181 4.141 3.960 -0.001 0.000 0.239 76 G C 0.116 175.089 174.900 0.120 0.000 1.476 76 G CA -0.579 44.601 45.100 0.133 0.000 1.064 76 G HN 0.760 nan 8.290 nan 0.000 0.561 77 L N -1.860 119.416 121.223 0.088 0.000 3.717 77 L HA -0.210 4.130 4.340 -0.001 0.000 0.414 77 L C 0.682 177.571 176.870 0.033 0.000 1.228 77 L CA 0.241 55.110 54.840 0.049 0.000 0.918 77 L CB -2.002 40.075 42.059 0.030 0.000 1.865 77 L HN 0.669 nan 8.230 nan 0.000 0.922 78 C N -2.612 116.706 119.300 0.029 0.000 2.751 78 C HA 0.710 5.170 4.460 -0.001 0.000 0.248 78 C C 1.729 176.691 174.990 -0.048 0.000 1.710 78 C CA -0.539 58.456 59.018 -0.039 0.000 1.676 78 C CB -0.673 27.002 27.740 -0.108 0.000 3.106 78 C HN 1.053 nan 8.230 nan 0.000 0.502 79 G N 2.071 110.876 108.800 0.008 0.000 2.614 79 G HA2 -0.062 3.897 3.960 -0.001 0.000 0.303 79 G HA3 -0.062 3.897 3.960 -0.001 0.000 0.303 79 G C 1.163 176.087 174.900 0.041 0.000 1.270 79 G CA 0.803 45.923 45.100 0.033 0.000 0.988 79 G HN 1.785 nan 8.290 nan 0.000 0.551 80 A N -0.425 122.448 122.820 0.088 0.000 2.235 80 A HA 0.431 4.750 4.320 -0.001 0.000 0.208 80 A C 2.328 179.975 177.584 0.105 0.000 1.172 80 A CA 1.299 53.402 52.037 0.110 0.000 0.786 80 A CB -0.321 18.753 19.000 0.123 0.000 0.804 80 A HN 0.629 nan 8.150 nan 0.000 0.479 81 I N 0.465 121.005 120.570 -0.050 0.000 2.065 81 I HA -0.303 3.866 4.170 -0.001 0.000 0.236 81 I C 2.261 178.256 176.117 -0.203 0.000 1.028 81 I CA 1.912 63.040 61.300 -0.286 0.000 1.299 81 I CB -1.319 36.328 38.000 -0.589 0.000 1.015 81 I HN 0.527 nan 8.210 nan 0.000 0.396 82 H N 0.084 119.154 119.070 -0.001 0.000 2.462 82 H HA -0.032 4.524 4.556 -0.001 0.000 0.292 82 H C 2.420 177.760 175.328 0.021 0.000 1.049 82 H CA 1.552 57.603 56.048 0.006 0.000 1.334 82 H CB -0.213 29.549 29.762 -0.001 0.000 1.404 82 H HN 0.435 nan 8.280 nan 0.000 0.544 83 S N -0.026 115.752 115.700 0.130 0.000 2.387 83 S HA -0.104 4.365 4.470 -0.001 0.000 0.226 83 S C 2.390 177.030 174.600 0.067 0.000 1.026 83 S CA 0.991 59.244 58.200 0.088 0.000 0.972 83 S CB -0.275 62.968 63.200 0.072 0.000 0.814 83 S HN 0.203 nan 8.310 nan 0.000 0.477 84 S N 1.002 116.747 115.700 0.074 0.000 2.382 84 S HA -0.076 4.393 4.470 -0.001 0.000 0.228 84 S C 1.942 176.572 174.600 0.049 0.000 1.027 84 S CA 1.440 59.680 58.200 0.068 0.000 0.991 84 S CB -0.626 62.654 63.200 0.132 0.000 0.823 84 S HN 0.764 nan 8.310 nan 0.000 0.469 85 V N -0.544 119.403 119.914 0.054 0.000 2.878 85 V HA 0.371 4.491 4.120 -0.001 0.000 0.250 85 V C 2.206 178.327 176.094 0.045 0.000 1.075 85 V CA 1.164 63.490 62.300 0.044 0.000 1.096 85 V CB -0.977 30.878 31.823 0.052 0.000 0.724 85 V HN 0.388 nan 8.190 nan 0.000 0.467 86 A N 0.601 123.453 122.820 0.053 0.000 2.015 86 A HA -0.097 4.223 4.320 -0.001 0.000 0.219 86 A C 2.210 179.813 177.584 0.031 0.000 1.163 86 A CA 1.912 53.975 52.037 0.044 0.000 0.646 86 A CB -0.505 18.525 19.000 0.051 0.000 0.806 86 A HN 0.568 nan 8.150 nan 0.000 0.448 87 K N -0.485 119.932 120.400 0.029 0.000 2.057 87 K HA -0.131 4.188 4.320 -0.001 0.000 0.206 87 K C 2.107 178.715 176.600 0.013 0.000 1.050 87 K CA 1.622 57.919 56.287 0.018 0.000 0.935 87 K CB -0.181 32.327 32.500 0.014 0.000 0.715 87 K HN 0.394 nan 8.250 nan 0.000 0.439 88 Q N -0.289 119.519 119.800 0.014 0.000 2.436 88 Q HA 0.090 4.430 4.340 -0.001 0.000 0.209 88 Q C 0.199 176.209 176.000 0.017 0.000 0.965 88 Q CA 0.707 56.516 55.803 0.010 0.000 0.910 88 Q CB 0.083 28.823 28.738 0.005 0.000 0.980 88 Q HN 0.241 nan 8.270 nan 0.000 0.491 107 G N 4.056 112.867 108.800 0.019 0.000 2.420 107 G HA2 0.597 4.556 3.960 -0.001 0.000 0.331 107 G HA3 0.597 4.556 3.960 -0.001 0.000 0.331 107 G C -1.447 173.465 174.900 0.019 0.000 1.168 107 G CA -0.520 44.594 45.100 0.023 0.000 0.936 107 G HN 0.363 nan 8.290 nan 0.000 0.479 108 V N 1.818 121.747 119.914 0.025 0.000 2.347 108 V HA 0.801 4.920 4.120 -0.001 0.000 0.280 108 V C 0.411 176.519 176.094 0.024 0.000 1.021 108 V CA 1.004 63.315 62.300 0.018 0.000 0.847 108 V CB 0.293 32.123 31.823 0.012 0.000 0.990 108 V HN 2.125 nan 8.190 nan 0.000 0.444 109 G N 4.878 113.687 108.800 0.015 0.000 2.911 109 G HA2 -0.144 3.815 3.960 -0.001 0.000 0.686 109 G HA3 -0.144 3.815 3.960 -0.001 0.000 0.686 109 G C -0.141 174.756 174.900 -0.004 0.000 1.136 109 G CA 0.038 45.147 45.100 0.015 0.000 0.764 109 G HN 0.898 nan 8.290 nan 0.000 0.626 110 D N 0.485 120.870 120.400 -0.024 0.000 2.178 110 D HA -0.042 4.597 4.640 -0.001 0.000 0.202 110 D C 2.173 178.426 176.300 -0.078 0.000 0.974 110 D CA 1.436 55.410 54.000 -0.043 0.000 0.841 110 D CB 0.148 40.922 40.800 -0.043 0.000 0.953 110 D HN 0.459 nan 8.370 nan 0.000 0.478 111 K N -0.146 120.166 120.400 -0.146 0.000 2.442 111 K HA 0.007 4.326 4.320 -0.001 0.000 0.198 111 K C 1.695 178.213 176.600 -0.135 0.000 1.042 111 K CA 0.388 56.520 56.287 -0.258 0.000 0.958 111 K CB -0.079 31.978 32.500 -0.738 0.000 0.766 111 K HN 0.163 nan 8.250 nan 0.000 0.474 112 I N 1.070 121.611 120.570 -0.048 0.000 2.233 112 I HA -0.210 3.959 4.170 -0.001 0.000 0.243 112 I C 2.217 178.330 176.117 -0.008 0.000 1.093 112 I CA 1.307 62.608 61.300 0.001 0.000 1.380 112 I CB -0.771 37.247 38.000 0.029 0.000 1.067 112 I HN 0.307 nan 8.210 nan 0.000 0.413 113 R N 1.590 122.081 120.500 -0.016 0.000 2.081 113 R HA -0.120 4.219 4.340 -0.001 0.000 0.235 113 R C 2.186 178.476 176.300 -0.017 0.000 1.131 113 R CA 2.095 58.188 56.100 -0.012 0.000 0.960 113 R CB -0.949 29.343 30.300 -0.012 0.000 0.856 113 R HN 0.336 nan 8.270 nan 0.000 0.436 114 S N -0.602 115.081 115.700 -0.030 0.000 2.489 114 S HA 0.073 4.543 4.470 -0.001 0.000 0.228 114 S C 0.830 175.415 174.600 -0.023 0.000 0.995 114 S CA -0.003 58.179 58.200 -0.029 0.000 0.934 114 S CB -0.154 63.022 63.200 -0.041 0.000 0.771 114 S HN 0.203 nan 8.310 nan 0.000 0.522 130 E N 0.246 120.443 120.200 -0.005 0.000 2.320 130 E HA -0.168 4.182 4.350 -0.001 0.000 0.234 130 E C -1.579 175.020 176.600 -0.002 0.000 1.183 130 E CA 0.959 57.357 56.400 -0.003 0.000 0.713 130 E CB -0.955 28.744 29.700 -0.002 0.000 1.226 130 E HN 0.325 nan 8.360 nan 0.000 0.382 131 V N -0.969 118.944 119.914 -0.001 0.000 2.864 131 V HA 0.860 4.980 4.120 -0.001 0.000 0.314 131 V C 1.225 177.320 176.094 0.003 0.000 1.073 131 V CA 1.025 63.325 62.300 -0.001 0.000 0.956 131 V CB 1.674 33.496 31.823 -0.002 0.000 1.023 131 V HN 0.771 nan 8.190 nan 0.000 0.435 132 G N 5.194 113.991 108.800 -0.004 0.000 2.475 132 G HA2 -0.228 3.732 3.960 -0.001 0.000 0.209 132 G HA3 -0.228 3.732 3.960 -0.001 0.000 0.209 132 G C 1.107 176.003 174.900 -0.007 0.000 1.127 132 G CA 0.512 45.610 45.100 -0.003 0.000 0.681 132 G HN 0.761 nan 8.290 nan 0.000 0.517 133 R N 0.498 120.996 120.500 -0.003 0.000 2.103 133 R HA -0.001 4.339 4.340 -0.001 0.000 0.234 133 R C 0.968 177.263 176.300 -0.008 0.000 1.132 133 R CA 1.259 57.356 56.100 -0.004 0.000 0.925 133 R CB -0.358 29.941 30.300 -0.002 0.000 0.842 133 R HN 0.348 nan 8.270 nan 0.000 0.430 134 R N 1.292 121.787 120.500 -0.008 0.000 2.368 134 R HA 0.303 4.643 4.340 -0.001 0.000 0.302 134 R C -2.259 174.031 176.300 -0.017 0.000 1.002 134 R CA -2.506 53.588 56.100 -0.009 0.000 0.929 134 R CB 0.256 30.554 30.300 -0.003 0.000 1.073 134 R HN 0.030 nan 8.270 nan 0.000 0.464 135 P HA 0.029 nan 4.420 nan 0.000 0.258 135 P C -2.191 175.094 177.300 -0.026 0.000 1.187 135 P CA -0.676 62.402 63.100 -0.037 0.000 0.767 135 P CB -0.102 31.575 31.700 -0.039 0.000 0.770 136 P HA 0.010 nan 4.420 nan 0.000 0.263 136 P C -0.360 176.959 177.300 0.033 0.000 1.195 136 P CA 0.357 63.441 63.100 -0.026 0.000 0.762 136 P CB 0.400 32.052 31.700 -0.080 0.000 0.799 137 T N 2.130 116.748 114.554 0.108 0.000 2.897 137 T HA 0.219 4.569 4.350 -0.001 0.000 0.278 137 T C 0.972 175.876 174.700 0.339 0.000 0.981 137 T CA -0.437 61.801 62.100 0.231 0.000 0.973 137 T CB 0.548 69.502 68.868 0.144 0.000 1.092 137 T HN 0.188 nan 8.240 nan 0.000 0.543 138 F N 1.470 121.514 119.950 0.157 0.000 2.091 138 F HA -0.045 4.481 4.527 -0.001 0.000 0.299 138 F C 2.547 178.352 175.800 0.009 0.000 1.103 138 F CA 2.267 60.209 58.000 -0.095 0.000 1.228 138 F CB -0.789 37.976 39.000 -0.392 0.000 0.984 138 F HN 0.747 nan 8.300 nan 0.000 0.477 139 G N -0.534 108.409 108.800 0.237 0.000 2.475 139 G HA2 -0.241 3.719 3.960 -0.001 0.000 0.220 139 G HA3 -0.241 3.719 3.960 -0.001 0.000 0.220 139 G C 0.548 175.497 174.900 0.081 0.000 1.125 139 G CA 1.061 46.252 45.100 0.152 0.000 0.755 139 G HN 0.286 nan 8.290 nan 0.000 0.565 162 F N 3.349 123.317 119.950 0.030 0.000 2.685 162 F HA 0.689 5.215 4.527 -0.001 0.000 0.315 162 F C -1.222 174.594 175.800 0.028 0.000 1.126 162 F CA -0.845 57.162 58.000 0.012 0.000 0.950 162 F CB 1.551 40.545 39.000 -0.010 0.000 1.360 162 F HN 0.208 nan 8.300 nan 0.000 0.469 163 N N 1.974 120.708 118.700 0.056 0.000 2.426 163 N HA 0.288 5.028 4.740 -0.001 0.000 0.275 163 N C -1.336 174.244 175.510 0.116 0.000 1.019 163 N CA -0.531 52.523 53.050 0.006 0.000 0.941 163 N CB 1.952 40.440 38.487 0.002 0.000 1.123 163 N HN 0.713 nan 8.380 nan 0.000 0.486 164 R N 3.016 123.537 120.500 0.035 0.000 2.255 164 R HA 0.222 4.561 4.340 -0.001 0.000 0.326 164 R C -0.610 175.818 176.300 0.213 0.000 0.986 164 R CA -0.549 55.650 56.100 0.164 0.000 0.847 164 R CB 0.393 30.743 30.300 0.083 0.000 1.111 164 R HN 0.339 nan 8.270 nan 0.000 0.452 165 F N 4.336 124.348 119.950 0.103 0.000 2.518 165 F HA 0.136 4.662 4.527 -0.001 0.000 0.359 165 F C 0.553 176.416 175.800 0.104 0.000 1.118 165 F CA 0.507 58.576 58.000 0.114 0.000 1.287 165 F CB 0.787 39.842 39.000 0.092 0.000 1.132 165 F HN 0.646 nan 8.300 nan 0.000 0.587 166 R N 1.732 121.745 120.500 -0.813 0.000 2.502 166 R HA 0.208 4.547 4.340 -0.001 0.000 0.174 166 R C -0.019 175.674 176.300 -1.012 0.000 1.201 166 R CA 0.646 56.356 56.100 -0.651 0.000 1.151 166 R CB 0.134 30.244 30.300 -0.316 0.000 1.202 166 R HN 0.711 nan 8.270 nan 0.000 0.509 167 S N -0.705 114.451 115.700 -0.907 0.000 2.811 167 S HA 0.171 4.640 4.470 -0.001 0.000 0.311 167 S C 1.320 175.762 174.600 -0.264 0.000 1.152 167 S CA -0.347 57.551 58.200 -0.502 0.000 0.864 167 S CB 1.191 64.281 63.200 -0.182 0.000 1.226 167 S HN 0.015 nan 8.310 nan 0.000 0.541 168 V N -0.409 119.541 119.914 0.060 0.000 2.392 168 V HA -0.092 4.027 4.120 -0.001 0.000 0.249 168 V C 1.913 177.990 176.094 -0.027 0.000 1.059 168 V CA 1.936 64.242 62.300 0.011 0.000 1.051 168 V CB -1.444 30.337 31.823 -0.069 0.000 0.658 168 V HN 0.769 nan 8.190 nan 0.000 0.455 169 I N -0.410 120.136 120.570 -0.039 0.000 3.603 169 I HA 0.191 4.361 4.170 -0.001 0.000 0.297 169 I C 1.119 177.219 176.117 -0.029 0.000 1.269 169 I CA 0.539 61.822 61.300 -0.029 0.000 1.361 169 I CB 0.140 38.115 38.000 -0.042 0.000 1.063 169 I HN 0.244 nan 8.210 nan 0.000 0.448 170 S N 0.394 116.050 115.700 -0.073 0.000 2.568 170 S HA 0.721 5.191 4.470 -0.001 0.000 0.293 170 S C -1.390 173.183 174.600 -0.045 0.000 1.089 170 S CA -0.447 57.677 58.200 -0.127 0.000 0.945 170 S CB 1.386 64.473 63.200 -0.189 0.000 1.077 170 S HN 0.256 nan 8.310 nan 0.000 0.485 171 Y N 0.468 120.681 120.300 -0.144 0.000 2.521 171 Y HA 0.593 5.142 4.550 -0.001 0.000 0.326 171 Y C -1.268 174.574 175.900 -0.096 0.000 1.176 171 Y CA -1.009 57.027 58.100 -0.107 0.000 1.079 171 Y CB 0.798 39.242 38.460 -0.027 0.000 1.341 171 Y HN 0.538 nan 8.280 nan 0.000 0.456 172 K N 2.664 123.047 120.400 -0.029 0.000 2.221 172 K HA 0.620 4.940 4.320 -0.001 0.000 0.258 172 K C -0.644 175.914 176.600 -0.070 0.000 0.944 172 K CA -0.492 55.733 56.287 -0.104 0.000 0.823 172 K CB 1.922 34.359 32.500 -0.107 0.000 1.113 172 K HN 0.979 nan 8.250 nan 0.000 0.431 207 Y N 2.062 122.391 120.300 0.048 0.000 2.286 207 Y HA -0.041 4.509 4.550 -0.001 0.000 0.293 207 Y C 2.424 178.367 175.900 0.072 0.000 1.124 207 Y CA 1.939 60.087 58.100 0.079 0.000 1.178 207 Y CB 0.215 38.714 38.460 0.066 0.000 1.010 207 Y HN 0.092 nan 8.280 nan 0.000 0.536 208 S N -0.736 115.009 115.700 0.075 0.000 2.507 208 S HA -0.132 4.338 4.470 -0.001 0.000 0.235 208 S C 1.840 176.417 174.600 -0.038 0.000 0.988 208 S CA 1.081 59.269 58.200 -0.019 0.000 0.944 208 S CB -0.659 62.547 63.200 0.012 0.000 0.762 208 S HN 0.423 nan 8.310 nan 0.000 0.526 209 L N 1.587 122.801 121.223 -0.014 0.000 2.084 209 L HA 0.418 4.758 4.340 -0.001 0.000 0.202 209 L C 2.678 179.512 176.870 -0.061 0.000 1.074 209 L CA 1.448 56.276 54.840 -0.020 0.000 0.757 209 L CB -1.099 40.966 42.059 0.009 0.000 0.918 209 L HN 0.263 nan 8.230 nan 0.000 0.444 210 A N -0.360 122.411 122.820 -0.082 0.000 1.940 210 A HA -0.277 4.043 4.320 -0.001 0.000 0.219 210 A C 2.093 179.505 177.584 -0.286 0.000 1.176 210 A CA 2.202 54.123 52.037 -0.193 0.000 0.631 210 A CB -1.143 17.762 19.000 -0.159 0.000 0.814 210 A HN 0.698 nan 8.150 nan 0.000 0.446 211 N N -0.349 118.223 118.700 -0.213 0.000 2.036 211 N HA -0.158 4.581 4.740 -0.001 0.000 0.195 211 N C 1.547 177.056 175.510 -0.002 0.000 1.037 211 N CA 1.523 54.521 53.050 -0.087 0.000 0.855 211 N CB -0.203 38.205 38.487 -0.131 0.000 1.033 211 N HN 0.359 nan 8.380 nan 0.000 0.423 212 I N 1.299 121.844 120.570 -0.041 0.000 2.394 212 I HA -0.167 4.002 4.170 -0.001 0.000 0.251 212 I C 2.049 178.141 176.117 -0.041 0.000 1.136 212 I CA 0.804 62.090 61.300 -0.024 0.000 1.425 212 I CB -0.824 37.159 38.000 -0.030 0.000 1.079 212 I HN 0.189 nan 8.210 nan 0.000 0.425 213 I N 0.092 120.624 120.570 -0.064 0.000 2.142 213 I HA -0.317 3.852 4.170 -0.001 0.000 0.240 213 I C 2.620 178.680 176.117 -0.095 0.000 1.078 213 I CA 1.595 62.845 61.300 -0.084 0.000 1.343 213 I CB -1.584 36.361 38.000 -0.091 0.000 1.046 213 I HN 0.187 nan 8.210 nan 0.000 0.405 214 Y N 0.638 120.787 120.300 -0.252 0.000 2.224 214 Y HA -0.321 4.229 4.550 -0.001 0.000 0.289 214 Y C 2.813 178.637 175.900 -0.126 0.000 1.146 214 Y CA 1.595 59.541 58.100 -0.258 0.000 1.182 214 Y CB -0.586 37.607 38.460 -0.444 0.000 0.983 214 Y HN 0.177 nan 8.280 nan 0.000 0.524 215 Y N 0.516 120.722 120.300 -0.156 0.000 2.145 215 Y HA -0.227 4.323 4.550 -0.001 0.000 0.286 215 Y C 2.808 178.477 175.900 -0.386 0.000 1.145 215 Y CA 2.026 59.991 58.100 -0.224 0.000 1.148 215 Y CB -0.869 37.501 38.460 -0.149 0.000 0.981 215 Y HN 0.227 nan 8.280 nan 0.000 0.507 216 S N -0.146 115.229 115.700 -0.543 0.000 2.355 216 S HA -0.193 4.276 4.470 -0.001 0.000 0.222 216 S C 1.991 176.347 174.600 -0.406 0.000 1.031 216 S CA 1.263 58.993 58.200 -0.783 0.000 0.993 216 S CB -1.161 61.632 63.200 -0.679 0.000 0.859 216 S HN 0.380 nan 8.310 nan 0.000 0.453 217 L N 1.798 122.838 121.223 -0.306 0.000 2.042 217 L HA 0.011 4.351 4.340 -0.001 0.000 0.210 217 L C 2.420 179.129 176.870 -0.269 0.000 1.076 217 L CA 1.793 56.496 54.840 -0.228 0.000 0.749 217 L CB -0.622 41.318 42.059 -0.198 0.000 0.893 217 L HN 0.276 nan 8.230 nan 0.000 0.432 218 K N -1.123 119.035 120.400 -0.403 0.000 2.296 218 K HA -0.055 4.265 4.320 -0.001 0.000 0.200 218 K C 1.823 178.240 176.600 -0.305 0.000 1.048 218 K CA 0.541 56.596 56.287 -0.386 0.000 0.966 218 K CB 0.085 32.258 32.500 -0.544 0.000 0.754 218 K HN 0.355 nan 8.250 nan 0.000 0.466 219 E N 0.463 120.461 120.200 -0.337 0.000 2.216 219 E HA -0.087 4.262 4.350 -0.001 0.000 0.192 219 E C 1.941 178.506 176.600 -0.058 0.000 0.988 219 E CA 0.543 56.822 56.400 -0.202 0.000 0.834 219 E CB 0.146 29.691 29.700 -0.259 0.000 0.772 219 E HN 0.084 nan 8.360 nan 0.000 0.479 220 S N 0.463 116.116 115.700 -0.078 0.000 2.368 220 S HA -0.121 4.348 4.470 -0.001 0.000 0.224 220 S C 2.193 176.746 174.600 -0.078 0.000 1.029 220 S CA 2.028 60.205 58.200 -0.039 0.000 0.988 220 S CB -0.158 63.021 63.200 -0.035 0.000 0.838 220 S HN 0.453 nan 8.310 nan 0.000 0.462 221 T N -1.824 112.671 114.554 -0.099 0.000 3.014 221 T HA 0.028 4.377 4.350 -0.001 0.000 0.263 221 T C 1.785 176.435 174.700 -0.084 0.000 1.078 221 T CA 1.388 63.435 62.100 -0.089 0.000 1.135 221 T CB -0.885 67.930 68.868 -0.089 0.000 0.895 221 T HN 0.326 nan 8.240 nan 0.000 0.480 222 T N 2.329 116.816 114.554 -0.113 0.000 2.708 222 T HA -0.076 4.274 4.350 -0.001 0.000 0.266 222 T C 2.340 177.031 174.700 -0.016 0.000 1.037 222 T CA 1.667 63.679 62.100 -0.147 0.000 1.146 222 T CB -0.576 68.112 68.868 -0.299 0.000 0.865 222 T HN 0.450 nan 8.240 nan 0.000 0.435 223 S N 0.719 116.438 115.700 0.032 0.000 2.383 223 S HA -0.079 4.391 4.470 -0.001 0.000 0.227 223 S C 2.036 176.542 174.600 -0.157 0.000 1.026 223 S CA 0.965 59.184 58.200 0.033 0.000 0.981 223 S CB -0.202 62.951 63.200 -0.079 0.000 0.818 223 S HN 0.629 nan 8.310 nan 0.000 0.472 224 E N 1.194 121.299 120.200 -0.160 0.000 2.007 224 E HA -0.199 4.151 4.350 -0.001 0.000 0.194 224 E C 1.912 178.453 176.600 -0.099 0.000 0.999 224 E CA 1.102 57.398 56.400 -0.173 0.000 0.811 224 E CB -0.096 29.527 29.700 -0.128 0.000 0.762 224 E HN 0.317 nan 8.360 nan 0.000 0.450 225 Q N 0.305 120.083 119.800 -0.036 0.000 2.226 225 Q HA -0.103 4.236 4.340 -0.001 0.000 0.204 225 Q C 2.221 178.201 176.000 -0.034 0.000 0.975 225 Q CA 1.090 56.894 55.803 0.002 0.000 0.866 225 Q CB -0.327 28.448 28.738 0.063 0.000 0.915 225 Q HN 0.195 nan 8.270 nan 0.000 0.440 226 S N 0.641 116.309 115.700 -0.054 0.000 2.348 226 S HA -0.112 4.357 4.470 -0.001 0.000 0.221 226 S C 1.973 176.490 174.600 -0.138 0.000 1.033 226 S CA 1.251 59.309 58.200 -0.237 0.000 1.010 226 S CB -0.074 63.140 63.200 0.024 0.000 0.891 226 S HN 0.458 nan 8.310 nan 0.000 0.442 227 A N 1.623 124.393 122.820 -0.083 0.000 1.898 227 A HA -0.057 4.263 4.320 -0.001 0.000 0.216 227 A C 2.129 179.681 177.584 -0.053 0.000 1.181 227 A CA 1.861 53.865 52.037 -0.055 0.000 0.620 227 A CB -0.775 18.149 19.000 -0.126 0.000 0.819 227 A HN 0.631 nan 8.150 nan 0.000 0.442 228 R N -0.745 119.716 120.500 -0.065 0.000 2.073 228 R HA -0.115 4.224 4.340 -0.001 0.000 0.234 228 R C 2.211 178.490 176.300 -0.035 0.000 1.134 228 R CA 1.945 58.022 56.100 -0.039 0.000 0.952 228 R CB -0.434 29.848 30.300 -0.029 0.000 0.850 228 R HN 0.537 nan 8.270 nan 0.000 0.433 229 M N -0.035 119.533 119.600 -0.054 0.000 2.073 229 M HA -0.226 4.254 4.480 -0.001 0.000 0.258 229 M C 1.736 178.005 176.300 -0.051 0.000 1.070 229 M CA 2.438 57.703 55.300 -0.058 0.000 1.103 229 M CB -0.229 32.305 32.600 -0.110 0.000 1.321 229 M HN 0.291 nan 8.290 nan 0.000 0.405 230 T N 0.630 115.148 114.554 -0.060 0.000 2.708 230 T HA -0.089 4.261 4.350 -0.001 0.000 0.266 230 T C 1.711 176.400 174.700 -0.019 0.000 1.037 230 T CA 1.573 63.651 62.100 -0.038 0.000 1.146 230 T CB -0.453 68.397 68.868 -0.030 0.000 0.865 230 T HN 0.602 nan 8.240 nan 0.000 0.435 231 A N 1.349 124.162 122.820 -0.012 0.000 1.883 231 A HA -0.127 4.193 4.320 -0.001 0.000 0.217 231 A C 2.213 179.794 177.584 -0.004 0.000 1.186 231 A CA 1.736 53.771 52.037 -0.003 0.000 0.624 231 A CB -0.638 18.364 19.000 0.002 0.000 0.822 231 A HN 0.317 nan 8.150 nan 0.000 0.444 232 M N -0.284 119.311 119.600 -0.007 0.000 2.229 232 M HA -0.066 4.414 4.480 -0.001 0.000 0.264 232 M C 1.606 177.902 176.300 -0.006 0.000 1.063 232 M CA 1.520 56.816 55.300 -0.005 0.000 1.114 232 M CB -1.109 31.488 32.600 -0.005 0.000 1.387 232 M HN 0.543 nan 8.290 nan 0.000 0.420 233 D N 0.041 120.435 120.400 -0.010 0.000 2.104 233 D HA -0.171 4.469 4.640 -0.001 0.000 0.194 233 D C 1.543 177.839 176.300 -0.007 0.000 0.994 233 D CA 1.388 55.383 54.000 -0.010 0.000 0.830 233 D CB -0.056 40.735 40.800 -0.015 0.000 0.959 233 D HN 0.269 nan 8.370 nan 0.000 0.452 234 N N 0.210 118.906 118.700 -0.007 0.000 2.142 234 N HA -0.060 4.680 4.740 -0.001 0.000 0.186 234 N C 1.726 177.234 175.510 -0.003 0.000 1.023 234 N CA 1.347 54.394 53.050 -0.005 0.000 0.852 234 N CB -0.730 37.755 38.487 -0.004 0.000 0.998 234 N HN 0.264 nan 8.380 nan 0.000 0.424 235 A N 0.484 123.303 122.820 -0.002 0.000 1.883 235 A HA -0.175 4.144 4.320 -0.001 0.000 0.217 235 A C 2.495 180.078 177.584 -0.002 0.000 1.186 235 A CA 2.135 54.172 52.037 -0.001 0.000 0.624 235 A CB -1.067 17.933 19.000 0.001 0.000 0.822 235 A HN 0.325 nan 8.150 nan 0.000 0.444 236 S N -0.614 115.085 115.700 -0.003 0.000 2.356 236 S HA -0.191 4.279 4.470 -0.001 0.000 0.223 236 S C 2.060 176.658 174.600 -0.003 0.000 1.032 236 S CA 1.852 60.050 58.200 -0.003 0.000 1.005 236 S CB -0.308 62.890 63.200 -0.003 0.000 0.867 236 S HN 0.609 nan 8.310 nan 0.000 0.449 237 K N 0.624 121.022 120.400 -0.003 0.000 2.057 237 K HA -0.027 4.293 4.320 -0.001 0.000 0.206 237 K C 2.012 178.610 176.600 -0.002 0.000 1.050 237 K CA 1.408 57.694 56.287 -0.003 0.000 0.935 237 K CB -0.300 32.198 32.500 -0.003 0.000 0.715 237 K HN 0.289 nan 8.250 nan 0.000 0.439 238 N N 1.239 119.938 118.700 -0.002 0.000 2.069 238 N HA -0.165 4.574 4.740 -0.001 0.000 0.191 238 N C 1.734 177.244 175.510 -0.001 0.000 1.031 238 N CA 1.583 54.632 53.050 -0.001 0.000 0.852 238 N CB -0.504 37.983 38.487 -0.001 0.000 1.018 238 N HN 0.191 nan 8.380 nan 0.000 0.423 239 A N -0.002 122.817 122.820 -0.002 0.000 1.908 239 A HA -0.148 4.171 4.320 -0.001 0.000 0.218 239 A C 2.498 180.079 177.584 -0.004 0.000 1.181 239 A CA 2.022 54.057 52.037 -0.003 0.000 0.627 239 A CB -1.026 17.971 19.000 -0.004 0.000 0.818 239 A HN 0.296 nan 8.150 nan 0.000 0.445 240 S N -0.854 114.843 115.700 -0.004 0.000 2.356 240 S HA -0.177 4.293 4.470 -0.001 0.000 0.223 240 S C 1.940 176.538 174.600 -0.003 0.000 1.032 240 S CA 1.593 59.790 58.200 -0.005 0.000 1.005 240 S CB -0.323 62.875 63.200 -0.004 0.000 0.867 240 S HN 0.675 nan 8.310 nan 0.000 0.449 241 E N 0.200 120.399 120.200 -0.001 0.000 2.118 241 E HA -0.187 4.163 4.350 -0.001 0.000 0.195 241 E C 2.025 178.626 176.600 0.002 0.000 0.992 241 E CA 1.225 57.626 56.400 0.001 0.000 0.804 241 E CB -0.164 29.536 29.700 0.001 0.000 0.741 241 E HN 0.499 nan 8.360 nan 0.000 0.458 242 M N 0.276 119.876 119.600 0.001 0.000 2.254 242 M HA -0.108 4.372 4.480 -0.001 0.000 0.265 242 M C 1.917 178.217 176.300 0.001 0.000 1.066 242 M CA 1.071 56.373 55.300 0.003 0.000 1.123 242 M CB 0.122 32.723 32.600 0.002 0.000 1.388 242 M HN 0.082 nan 8.290 nan 0.000 0.425 243 I N 0.316 120.884 120.570 -0.004 0.000 2.142 243 I HA -0.341 3.829 4.170 -0.001 0.000 0.240 243 I C 1.786 177.900 176.117 -0.005 0.000 1.078 243 I CA 1.337 62.631 61.300 -0.010 0.000 1.343 243 I CB -0.608 37.382 38.000 -0.016 0.000 1.046 243 I HN 0.249 nan 8.210 nan 0.000 0.405 244 D N 0.824 121.224 120.400 -0.000 0.000 2.092 244 D HA -0.235 4.404 4.640 -0.001 0.000 0.193 244 D C 2.103 178.413 176.300 0.016 0.000 0.994 244 D CA 1.374 55.378 54.000 0.007 0.000 0.828 244 D CB -0.256 40.548 40.800 0.006 0.000 0.963 244 D HN 0.202 nan 8.370 nan 0.000 0.450 245 K N 0.097 120.506 120.400 0.016 0.000 2.097 245 K HA -0.052 4.268 4.320 -0.001 0.000 0.206 245 K C 2.206 178.826 176.600 0.033 0.000 1.049 245 K CA 0.668 56.968 56.287 0.022 0.000 0.933 245 K CB -0.096 32.413 32.500 0.016 0.000 0.717 245 K HN 0.091 nan 8.250 nan 0.000 0.442 246 L N -0.079 121.164 121.223 0.032 0.000 2.156 246 L HA -0.123 4.216 4.340 -0.001 0.000 0.208 246 L C 2.141 179.059 176.870 0.080 0.000 1.095 246 L CA 1.116 55.986 54.840 0.050 0.000 0.770 246 L CB -0.364 41.715 42.059 0.032 0.000 0.914 246 L HN 0.252 nan 8.230 nan 0.000 0.439 247 T N 0.258 114.842 114.554 0.050 0.000 2.821 247 T HA -0.119 4.231 4.350 -0.001 0.000 0.267 247 T C 1.957 176.729 174.700 0.119 0.000 1.046 247 T CA 1.084 63.221 62.100 0.062 0.000 1.139 247 T CB -0.163 68.714 68.868 0.014 0.000 0.871 247 T HN 0.184 nan 8.240 nan 0.000 0.454 248 L N 0.691 121.962 121.223 0.080 0.000 2.027 248 L HA -0.096 4.243 4.340 -0.001 0.000 0.206 248 L C 2.979 179.898 176.870 0.081 0.000 1.074 248 L CA 1.201 56.084 54.840 0.071 0.000 0.745 248 L CB -1.282 40.803 42.059 0.043 0.000 0.898 248 L HN 0.239 nan 8.230 nan 0.000 0.433 249 T N 0.089 114.692 114.554 0.082 0.000 2.652 249 T HA -0.260 4.089 4.350 -0.001 0.000 0.267 249 T C 1.627 176.383 174.700 0.094 0.000 1.039 249 T CA 1.792 63.935 62.100 0.072 0.000 1.153 249 T CB -0.484 68.424 68.868 0.066 0.000 0.863 249 T HN 0.227 nan 8.240 nan 0.000 0.428 250 F N 2.962 122.912 119.950 -0.000 0.000 2.063 250 F HA -0.261 4.266 4.527 -0.000 0.000 0.298 250 F C 2.108 177.908 175.800 -0.000 0.000 1.109 250 F CA 1.627 59.627 58.000 -0.000 0.000 1.212 250 F CB -0.411 38.590 39.000 0.000 0.000 0.973 250 F HN 0.089 nan 8.300 nan 0.000 0.480 251 N N 0.234 119.002 118.700 0.113 0.000 2.270 251 N HA -0.084 4.656 4.740 -0.001 0.000 0.181 251 N C 1.941 177.415 175.510 -0.060 0.000 1.016 251 N CA 0.982 54.037 53.050 0.008 0.000 0.870 251 N CB -0.384 38.172 38.487 0.115 0.000 0.979 251 N HN 0.409 nan 8.380 nan 0.000 0.431 252 R N 0.088 120.570 120.500 -0.030 0.000 2.092 252 R HA 0.004 4.343 4.340 -0.001 0.000 0.231 252 R C 1.807 178.059 176.300 -0.080 0.000 1.119 252 R CA 1.313 57.390 56.100 -0.039 0.000 0.970 252 R CB -0.300 29.992 30.300 -0.013 0.000 0.864 252 R HN 0.209 nan 8.270 nan 0.000 0.440 253 T N 0.587 115.068 114.554 -0.123 0.000 2.770 253 T HA -0.109 4.240 4.350 -0.001 0.000 0.263 253 T C 1.769 176.334 174.700 -0.225 0.000 1.039 253 T CA 0.878 62.883 62.100 -0.158 0.000 1.142 253 T CB -0.153 68.617 68.868 -0.164 0.000 0.868 253 T HN 0.269 nan 8.240 nan 0.000 0.435 254 R N 1.139 121.416 120.500 -0.373 0.000 2.096 254 R HA -0.176 4.163 4.340 -0.001 0.000 0.240 254 R C 2.341 178.531 176.300 -0.182 0.000 1.139 254 R CA 1.750 57.625 56.100 -0.376 0.000 0.952 254 R CB -0.255 29.731 30.300 -0.524 0.000 0.854 254 R HN 0.505 nan 8.270 nan 0.000 0.436 255 Q N -0.442 119.281 119.800 -0.128 0.000 2.046 255 Q HA -0.107 4.233 4.340 -0.001 0.000 0.200 255 Q C 2.211 178.173 176.000 -0.064 0.000 0.975 255 Q CA 1.551 57.310 55.803 -0.073 0.000 0.836 255 Q CB -0.121 28.588 28.738 -0.048 0.000 0.896 255 Q HN 0.473 nan 8.270 nan 0.000 0.428 256 A N 0.505 123.284 122.820 -0.069 0.000 1.877 256 A HA -0.156 4.164 4.320 -0.001 0.000 0.216 256 A C 2.362 179.913 177.584 -0.055 0.000 1.186 256 A CA 1.430 53.435 52.037 -0.054 0.000 0.620 256 A CB -0.848 18.121 19.000 -0.051 0.000 0.822 256 A HN 0.211 nan 8.150 nan 0.000 0.443 257 V N 0.358 120.227 119.914 -0.074 0.000 2.287 257 V HA -0.313 3.806 4.120 -0.001 0.000 0.248 257 V C 2.447 178.511 176.094 -0.050 0.000 1.053 257 V CA 2.204 64.465 62.300 -0.064 0.000 1.027 257 V CB -0.684 31.088 31.823 -0.084 0.000 0.646 257 V HN 0.578 nan 8.190 nan 0.000 0.447 258 I N -0.202 120.335 120.570 -0.054 0.000 2.113 258 I HA -0.253 3.916 4.170 -0.001 0.000 0.238 258 I C 2.586 178.685 176.117 -0.030 0.000 1.070 258 I CA 2.098 63.374 61.300 -0.039 0.000 1.332 258 I CB -0.911 37.065 38.000 -0.039 0.000 1.044 258 I HN 0.330 nan 8.210 nan 0.000 0.402 259 T N 0.749 115.285 114.554 -0.030 0.000 2.665 259 T HA -0.291 4.059 4.350 -0.001 0.000 0.268 259 T C 1.891 176.579 174.700 -0.021 0.000 1.035 259 T CA 1.865 63.951 62.100 -0.023 0.000 1.151 259 T CB -0.343 68.512 68.868 -0.023 0.000 0.862 259 T HN 0.327 nan 8.240 nan 0.000 0.438 260 K N 1.127 121.512 120.400 -0.025 0.000 2.063 260 K HA -0.210 4.109 4.320 -0.001 0.000 0.208 260 K C 2.361 178.950 176.600 -0.018 0.000 1.048 260 K CA 1.889 58.163 56.287 -0.021 0.000 0.928 260 K CB -0.174 32.311 32.500 -0.024 0.000 0.713 260 K HN 0.476 nan 8.250 nan 0.000 0.442 261 E N 0.064 120.252 120.200 -0.020 0.000 2.204 261 E HA -0.190 4.160 4.350 -0.001 0.000 0.195 261 E C 1.902 178.495 176.600 -0.013 0.000 0.990 261 E CA 0.694 57.084 56.400 -0.016 0.000 0.821 261 E CB 0.064 29.754 29.700 -0.018 0.000 0.750 261 E HN 0.249 nan 8.360 nan 0.000 0.477 262 L N 0.677 121.892 121.223 -0.014 0.000 2.127 262 L HA 0.063 4.402 4.340 -0.001 0.000 0.203 262 L C 1.981 178.846 176.870 -0.010 0.000 1.080 262 L CA 1.232 56.066 54.840 -0.011 0.000 0.768 262 L CB -0.406 41.646 42.059 -0.011 0.000 0.924 262 L HN 0.223 nan 8.230 nan 0.000 0.444 263 I N -0.494 120.069 120.570 -0.011 0.000 2.361 263 I HA -0.274 3.896 4.170 -0.001 0.000 0.251 263 I C 2.237 178.349 176.117 -0.008 0.000 1.133 263 I CA 0.993 62.288 61.300 -0.009 0.000 1.413 263 I CB -0.228 37.766 38.000 -0.010 0.000 1.073 263 I HN 0.331 nan 8.210 nan 0.000 0.424 264 E N 0.963 121.157 120.200 -0.009 0.000 2.077 264 E HA -0.206 4.143 4.350 -0.001 0.000 0.193 264 E C 2.270 178.866 176.600 -0.006 0.000 0.989 264 E CA 1.295 57.691 56.400 -0.008 0.000 0.800 264 E CB -0.070 29.625 29.700 -0.008 0.000 0.746 264 E HN 0.504 nan 8.360 nan 0.000 0.452 265 I N 0.739 121.305 120.570 -0.007 0.000 2.252 265 I HA -0.242 3.928 4.170 -0.001 0.000 0.245 265 I C 2.174 178.288 176.117 -0.005 0.000 1.102 265 I CA 0.536 61.833 61.300 -0.005 0.000 1.385 265 I CB -0.136 37.861 38.000 -0.006 0.000 1.064 265 I HN 0.132 nan 8.210 nan 0.000 0.414 266 I N 0.532 121.099 120.570 -0.005 0.000 2.163 266 I HA -0.227 3.942 4.170 -0.001 0.000 0.240 266 I C 2.696 178.810 176.117 -0.004 0.000 1.081 266 I CA 1.504 62.801 61.300 -0.005 0.000 1.353 266 I CB -1.200 36.797 38.000 -0.005 0.000 1.054 266 I HN 0.160 nan 8.210 nan 0.000 0.407 267 S N 1.020 116.717 115.700 -0.005 0.000 2.387 267 S HA -0.177 4.292 4.470 -0.001 0.000 0.230 267 S C 2.108 176.706 174.600 -0.004 0.000 1.035 267 S CA 1.428 59.625 58.200 -0.004 0.000 1.014 267 S CB -0.853 62.344 63.200 -0.005 0.000 0.836 267 S HN 0.643 nan 8.310 nan 0.000 0.466 268 G N 0.975 109.772 108.800 -0.004 0.000 2.408 268 G HA2 0.014 3.973 3.960 -0.001 0.000 0.217 268 G HA3 0.014 3.973 3.960 -0.001 0.000 0.217 268 G C 1.495 176.393 174.900 -0.003 0.000 1.150 268 G CA 0.826 45.924 45.100 -0.003 0.000 0.776 268 G HN 0.600 nan 8.290 nan 0.000 0.542 269 A N 0.872 123.690 122.820 -0.003 0.000 1.930 269 A HA 0.487 4.806 4.320 -0.001 0.000 0.215 269 A C 2.719 180.302 177.584 -0.002 0.000 1.176 269 A CA 1.746 53.781 52.037 -0.003 0.000 0.632 269 A CB -0.530 18.468 19.000 -0.003 0.000 0.819 269 A HN 0.649 nan 8.150 nan 0.000 0.445 270 A N -0.097 122.722 122.820 -0.003 0.000 1.969 270 A HA 0.264 4.584 4.320 -0.001 0.000 0.218 270 A C 2.350 179.933 177.584 -0.002 0.000 1.169 270 A CA 1.614 53.649 52.037 -0.003 0.000 0.635 270 A CB -0.752 18.247 19.000 -0.003 0.000 0.810 270 A HN 0.968 nan 8.150 nan 0.000 0.445 271 A N -0.364 122.455 122.820 -0.002 0.000 2.067 271 A HA 0.242 4.561 4.320 -0.001 0.000 0.219 271 A C 1.240 178.823 177.584 -0.002 0.000 1.158 271 A CA 0.316 52.352 52.037 -0.002 0.000 0.661 271 A CB -0.517 18.481 19.000 -0.002 0.000 0.801 271 A HN 0.483 nan 8.150 nan 0.000 0.452 272 L N 0.000 121.222 121.223 -0.002 0.000 2.949 272 L HA 0.000 4.339 4.340 -0.001 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