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 3dbj_1_G DATA FIRST_RESID 3 DATA SEQUENCE SVVTKSIVNA DAEARYLSPG ELDRIKNFVS TGERRLRIAQ TLTENRERIV DATA SEQUENCE KQAGDQLFQK RPDVVSPGGN XXAYGEEMTA TCLRDLDYYL RLVTYGIVAG DATA SEQUENCE DVTPIEEIGL VGVREMYNSL GTPIPAVAEG IRAMKNVACS LLSAEDAAXX DATA SEQUENCE XXXXXXXXEA GSYFDFVIGA MQ 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 3 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.452 174.600 -0.246 0.000 1.055 3 S CA 0.000 58.105 58.200 -0.159 0.000 1.107 3 S CB 0.000 63.124 63.200 -0.127 0.000 0.593 4 V N 0.883 120.554 119.914 -0.405 0.000 3.174 4 V HA 0.094 4.214 4.120 -0.000 0.000 0.254 4 V C 2.194 178.154 176.094 -0.223 0.000 1.120 4 V CA 0.933 62.996 62.300 -0.395 0.000 1.114 4 V CB -0.284 31.133 31.823 -0.678 0.000 0.756 4 V HN 0.659 nan 8.190 nan 0.000 0.467 5 V N 0.338 120.144 119.914 -0.180 0.000 2.261 5 V HA -0.294 3.826 4.120 -0.000 0.000 0.246 5 V C 2.743 178.783 176.094 -0.089 0.000 1.047 5 V CA 2.901 65.140 62.300 -0.101 0.000 1.015 5 V CB -0.766 31.016 31.823 -0.069 0.000 0.642 5 V HN 0.648 nan 8.190 nan 0.000 0.446 6 T N -1.081 113.417 114.554 -0.093 0.000 2.746 6 T HA -0.226 4.124 4.350 -0.000 0.000 0.267 6 T C 1.943 176.596 174.700 -0.078 0.000 1.039 6 T CA 1.705 63.758 62.100 -0.077 0.000 1.142 6 T CB -0.189 68.635 68.868 -0.073 0.000 0.866 6 T HN 0.401 nan 8.240 nan 0.000 0.444 7 K N 0.200 120.542 120.400 -0.097 0.000 2.288 7 K HA 0.040 4.359 4.320 -0.000 0.000 0.201 7 K C 2.524 179.080 176.600 -0.074 0.000 1.048 7 K CA 1.000 57.235 56.287 -0.086 0.000 0.956 7 K CB 0.034 32.471 32.500 -0.105 0.000 0.746 7 K HN 0.289 nan 8.250 nan 0.000 0.461 8 S N 1.023 116.676 115.700 -0.078 0.000 2.356 8 S HA -0.004 4.466 4.470 -0.000 0.000 0.219 8 S C 1.861 176.431 174.600 -0.051 0.000 1.036 8 S CA 0.614 58.779 58.200 -0.059 0.000 0.965 8 S CB -0.094 63.072 63.200 -0.056 0.000 0.864 8 S HN 0.186 nan 8.310 nan 0.000 0.471 9 I N 1.653 122.190 120.570 -0.055 0.000 2.113 9 I HA -0.226 3.944 4.170 -0.000 0.000 0.242 9 I C 2.257 178.340 176.117 -0.055 0.000 1.064 9 I CA 1.114 62.380 61.300 -0.057 0.000 1.320 9 I CB -0.756 37.209 38.000 -0.058 0.000 1.028 9 I HN 0.132 nan 8.210 nan 0.000 0.406 10 V N 1.170 121.054 119.914 -0.051 0.000 2.231 10 V HA -0.343 3.777 4.120 -0.000 0.000 0.248 10 V C 2.150 178.221 176.094 -0.039 0.000 1.054 10 V CA 2.583 64.856 62.300 -0.044 0.000 1.015 10 V CB -0.938 30.860 31.823 -0.041 0.000 0.638 10 V HN 0.441 nan 8.190 nan 0.000 0.444 11 N N 0.174 118.852 118.700 -0.037 0.000 2.104 11 N HA -0.142 4.598 4.740 -0.000 0.000 0.190 11 N C 1.772 177.264 175.510 -0.029 0.000 1.024 11 N CA 1.652 54.685 53.050 -0.029 0.000 0.853 11 N CB -0.544 37.927 38.487 -0.027 0.000 1.008 11 N HN 0.509 nan 8.380 nan 0.000 0.424 12 A N 0.228 123.027 122.820 -0.036 0.000 1.898 12 A HA -0.154 4.166 4.320 -0.000 0.000 0.216 12 A C 1.914 179.467 177.584 -0.051 0.000 1.181 12 A CA 1.784 53.798 52.037 -0.038 0.000 0.620 12 A CB -0.648 18.324 19.000 -0.046 0.000 0.819 12 A HN 0.283 nan 8.150 nan 0.000 0.442 13 D N -0.349 120.015 120.400 -0.059 0.000 2.264 13 D HA 0.065 4.705 4.640 -0.000 0.000 0.208 13 D C 1.847 178.121 176.300 -0.043 0.000 0.966 13 D CA 1.113 55.076 54.000 -0.063 0.000 0.864 13 D CB -0.112 40.650 40.800 -0.063 0.000 0.933 13 D HN 0.339 nan 8.370 nan 0.000 0.499 14 A N 0.084 122.884 122.820 -0.033 0.000 2.014 14 A HA -0.038 4.282 4.320 -0.000 0.000 0.218 14 A C 1.770 179.343 177.584 -0.018 0.000 1.163 14 A CA 0.847 52.870 52.037 -0.023 0.000 0.652 14 A CB -0.171 18.817 19.000 -0.020 0.000 0.808 14 A HN 0.269 nan 8.150 nan 0.000 0.449 15 E N -0.916 119.273 120.200 -0.018 0.000 2.476 15 E HA 0.414 4.764 4.350 -0.000 0.000 0.196 15 E C 0.348 176.942 176.600 -0.010 0.000 1.029 15 E CA 0.179 56.573 56.400 -0.010 0.000 0.896 15 E CB 0.141 29.839 29.700 -0.003 0.000 1.012 15 E HN 0.617 nan 8.360 nan 0.000 0.475 16 A N 2.107 124.912 122.820 -0.024 0.000 2.560 16 A HA -0.271 4.049 4.320 -0.000 0.000 0.299 16 A C -0.094 177.475 177.584 -0.025 0.000 1.484 16 A CA 1.181 53.198 52.037 -0.032 0.000 0.749 16 A CB -1.430 17.560 19.000 -0.017 0.000 1.072 16 A HN 0.291 nan 8.150 nan 0.000 0.426 17 R N -2.066 118.410 120.500 -0.039 0.000 2.764 17 R HA 0.531 4.871 4.340 -0.000 0.000 0.270 17 R C -0.936 175.337 176.300 -0.044 0.000 1.014 17 R CA -0.962 55.143 56.100 0.008 0.000 0.904 17 R CB 0.829 31.163 30.300 0.058 0.000 1.236 17 R HN 0.293 nan 8.270 nan 0.000 0.466 18 Y N 1.474 121.771 120.300 -0.005 0.000 2.578 18 Y HA 0.044 4.594 4.550 -0.000 0.000 0.339 18 Y C 1.040 176.936 175.900 -0.006 0.000 1.231 18 Y CA 0.082 58.179 58.100 -0.005 0.000 1.461 18 Y CB 0.413 38.871 38.460 -0.004 0.000 1.323 18 Y HN 0.206 nan 8.280 nan 0.000 0.590 19 L N 3.196 124.475 121.223 0.093 0.000 2.578 19 L HA -0.034 4.305 4.340 -0.000 0.000 0.279 19 L C 0.802 177.715 176.870 0.071 0.000 1.227 19 L CA -0.020 54.853 54.840 0.055 0.000 0.900 19 L CB -0.148 41.932 42.059 0.037 0.000 1.144 19 L HN 0.750 nan 8.230 nan 0.000 0.496 20 S N 3.976 119.704 115.700 0.046 0.000 2.584 20 S HA 0.185 4.655 4.470 -0.000 0.000 0.270 20 S C -1.272 173.349 174.600 0.036 0.000 1.346 20 S CA -1.121 57.103 58.200 0.041 0.000 1.018 20 S CB 1.007 64.224 63.200 0.028 0.000 0.899 20 S HN 0.548 nan 8.310 nan 0.000 0.542 21 P HA -0.074 nan 4.420 nan 0.000 0.216 21 P C 1.653 178.969 177.300 0.027 0.000 1.150 21 P CA 1.896 65.012 63.100 0.027 0.000 0.843 21 P CB -0.689 31.024 31.700 0.021 0.000 0.787 22 G N 0.550 109.365 108.800 0.025 0.000 2.418 22 G HA2 -0.237 3.722 3.960 -0.000 0.000 0.217 22 G HA3 -0.237 3.722 3.960 -0.000 0.000 0.217 22 G C 1.522 176.439 174.900 0.029 0.000 1.158 22 G CA 0.646 45.762 45.100 0.026 0.000 0.771 22 G HN 0.318 nan 8.290 nan 0.000 0.545 23 E N 0.267 120.481 120.200 0.023 0.000 2.031 23 E HA -0.057 4.293 4.350 -0.000 0.000 0.193 23 E C 2.592 179.206 176.600 0.024 0.000 0.994 23 E CA 0.675 57.084 56.400 0.016 0.000 0.800 23 E CB -0.299 29.404 29.700 0.006 0.000 0.752 23 E HN 0.364 nan 8.360 nan 0.000 0.447 24 L N 1.111 122.351 121.223 0.028 0.000 2.079 24 L HA -0.230 4.110 4.340 -0.000 0.000 0.210 24 L C 2.102 178.998 176.870 0.042 0.000 1.081 24 L CA 1.249 56.109 54.840 0.033 0.000 0.752 24 L CB -0.461 41.618 42.059 0.034 0.000 0.896 24 L HN 0.101 nan 8.230 nan 0.000 0.433 25 D N -0.333 120.092 120.400 0.042 0.000 2.182 25 D HA -0.156 4.484 4.640 -0.000 0.000 0.201 25 D C 2.332 178.675 176.300 0.071 0.000 0.986 25 D CA 1.049 55.078 54.000 0.048 0.000 0.847 25 D CB 0.156 40.980 40.800 0.040 0.000 0.942 25 D HN 0.208 nan 8.370 nan 0.000 0.467 26 R N 0.104 120.652 120.500 0.081 0.000 2.052 26 R HA 0.034 4.374 4.340 -0.000 0.000 0.226 26 R C 2.586 178.994 176.300 0.181 0.000 1.145 26 R CA 1.240 57.423 56.100 0.139 0.000 0.952 26 R CB -0.596 29.764 30.300 0.101 0.000 0.847 26 R HN 0.338 nan 8.270 nan 0.000 0.431 27 I N -0.328 120.296 120.570 0.090 0.000 2.530 27 I HA -0.203 3.967 4.170 -0.000 0.000 0.257 27 I C 2.248 178.439 176.117 0.123 0.000 1.179 27 I CA 1.521 62.870 61.300 0.083 0.000 1.440 27 I CB -0.309 37.702 38.000 0.018 0.000 1.087 27 I HN 0.090 nan 8.210 nan 0.000 0.440 28 K N 1.634 122.094 120.400 0.100 0.000 2.007 28 K HA -0.102 4.218 4.320 -0.000 0.000 0.206 28 K C 1.780 178.433 176.600 0.089 0.000 1.047 28 K CA 1.340 57.674 56.287 0.079 0.000 0.937 28 K CB -0.059 32.474 32.500 0.055 0.000 0.718 28 K HN 0.315 nan 8.250 nan 0.000 0.438 29 N N -0.161 118.598 118.700 0.099 0.000 2.521 29 N HA -0.060 4.679 4.740 -0.000 0.000 0.188 29 N C 0.864 176.396 175.510 0.036 0.000 1.146 29 N CA 0.559 53.642 53.050 0.055 0.000 0.893 29 N CB 0.176 38.683 38.487 0.033 0.000 0.975 29 N HN 0.152 nan 8.380 nan 0.000 0.451 30 F N -0.221 119.735 119.950 0.010 0.000 2.505 30 F HA 0.092 4.619 4.527 -0.000 0.000 0.289 30 F C 2.014 177.819 175.800 0.009 0.000 1.101 30 F CA 0.216 58.223 58.000 0.011 0.000 1.446 30 F CB 0.315 39.322 39.000 0.011 0.000 1.123 30 F HN -0.201 nan 8.300 nan 0.000 0.564 31 V N -0.480 119.546 119.914 0.187 0.000 3.041 31 V HA -0.170 3.950 4.120 -0.000 0.000 0.260 31 V C 2.159 178.286 176.094 0.055 0.000 1.105 31 V CA 1.713 64.079 62.300 0.110 0.000 1.125 31 V CB -0.783 31.088 31.823 0.080 0.000 0.730 31 V HN 0.444 nan 8.190 nan 0.000 0.479 32 S N -1.777 113.942 115.700 0.032 0.000 2.527 32 S HA -0.092 4.378 4.470 -0.000 0.000 0.222 32 S C 1.768 176.354 174.600 -0.024 0.000 0.985 32 S CA 1.178 59.380 58.200 0.002 0.000 0.921 32 S CB -0.033 63.165 63.200 -0.004 0.000 0.772 32 S HN 0.457 nan 8.310 nan 0.000 0.529 33 T N 0.599 115.123 114.554 -0.049 0.000 3.060 33 T HA 0.325 4.675 4.350 -0.000 0.000 0.249 33 T C 1.667 176.346 174.700 -0.036 0.000 1.079 33 T CA 0.660 62.709 62.100 -0.084 0.000 1.013 33 T CB -0.674 68.066 68.868 -0.214 0.000 0.975 33 T HN 0.546 nan 8.240 nan 0.000 0.518 34 G N 1.274 110.076 108.800 0.003 0.000 2.545 34 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.217 34 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.217 34 G C 1.240 176.146 174.900 0.009 0.000 1.218 34 G CA 1.251 46.364 45.100 0.022 0.000 0.787 34 G HN 0.607 nan 8.290 nan 0.000 0.571 35 E N 0.311 120.514 120.200 0.005 0.000 2.136 35 E HA -0.343 4.007 4.350 -0.000 0.000 0.208 35 E C 2.443 179.043 176.600 0.000 0.000 1.035 35 E CA 1.878 58.280 56.400 0.003 0.000 0.838 35 E CB -0.203 29.498 29.700 0.001 0.000 0.748 35 E HN 0.520 nan 8.360 nan 0.000 0.459 36 R N 0.367 120.864 120.500 -0.006 0.000 2.075 36 R HA -0.176 4.164 4.340 -0.000 0.000 0.230 36 R C 2.515 178.812 176.300 -0.005 0.000 1.140 36 R CA 1.914 58.010 56.100 -0.007 0.000 0.928 36 R CB -0.345 29.946 30.300 -0.015 0.000 0.834 36 R HN 0.095 nan 8.270 nan 0.000 0.429 37 R N 0.519 121.014 120.500 -0.007 0.000 2.159 37 R HA -0.213 4.126 4.340 -0.000 0.000 0.249 37 R C 2.495 178.790 176.300 -0.008 0.000 1.136 37 R CA 2.344 58.439 56.100 -0.008 0.000 0.951 37 R CB -0.953 29.349 30.300 0.004 0.000 0.876 37 R HN 0.343 nan 8.270 nan 0.000 0.440 38 L N 0.184 121.408 121.223 0.001 0.000 2.127 38 L HA -0.170 4.170 4.340 -0.000 0.000 0.211 38 L C 2.895 179.768 176.870 0.005 0.000 1.089 38 L CA 1.252 56.094 54.840 0.004 0.000 0.757 38 L CB -0.503 41.561 42.059 0.008 0.000 0.899 38 L HN 0.252 nan 8.230 nan 0.000 0.434 39 R N 0.941 121.443 120.500 0.004 0.000 2.073 39 R HA -0.176 4.164 4.340 -0.000 0.000 0.234 39 R C 2.310 178.615 176.300 0.008 0.000 1.134 39 R CA 1.617 57.721 56.100 0.006 0.000 0.952 39 R CB -0.250 30.053 30.300 0.005 0.000 0.850 39 R HN 0.307 nan 8.270 nan 0.000 0.433 40 I N 0.775 121.349 120.570 0.006 0.000 2.179 40 I HA -0.263 3.906 4.170 -0.000 0.000 0.242 40 I C 2.628 178.751 176.117 0.011 0.000 1.088 40 I CA 1.379 62.686 61.300 0.012 0.000 1.357 40 I CB -0.467 37.538 38.000 0.009 0.000 1.051 40 I HN 0.313 nan 8.210 nan 0.000 0.409 41 A N 0.124 122.942 122.820 -0.003 0.000 1.877 41 A HA -0.297 4.023 4.320 -0.000 0.000 0.216 41 A C 2.229 179.820 177.584 0.012 0.000 1.186 41 A CA 1.969 54.004 52.037 -0.003 0.000 0.620 41 A CB -0.675 18.322 19.000 -0.004 0.000 0.822 41 A HN 0.412 nan 8.150 nan 0.000 0.443 42 Q N -0.651 119.157 119.800 0.014 0.000 2.096 42 Q HA -0.150 4.190 4.340 -0.000 0.000 0.204 42 Q C 2.132 178.142 176.000 0.018 0.000 0.982 42 Q CA 2.588 58.401 55.803 0.016 0.000 0.850 42 Q CB -0.943 27.803 28.738 0.014 0.000 0.901 42 Q HN 0.554 nan 8.270 nan 0.000 0.422 43 T N -0.547 114.018 114.554 0.018 0.000 2.821 43 T HA -0.036 4.314 4.350 -0.000 0.000 0.267 43 T C 1.572 176.287 174.700 0.026 0.000 1.046 43 T CA 1.176 63.288 62.100 0.020 0.000 1.139 43 T CB -0.148 68.731 68.868 0.020 0.000 0.871 43 T HN 0.301 nan 8.240 nan 0.000 0.454 44 L N 0.516 121.760 121.223 0.036 0.000 2.093 44 L HA -0.014 4.326 4.340 -0.000 0.000 0.208 44 L C 2.917 179.810 176.870 0.038 0.000 1.085 44 L CA 1.683 56.553 54.840 0.050 0.000 0.755 44 L CB -1.012 41.094 42.059 0.078 0.000 0.904 44 L HN 0.328 nan 8.230 nan 0.000 0.435 45 T N -1.006 113.564 114.554 0.026 0.000 3.113 45 T HA -0.096 4.254 4.350 -0.000 0.000 0.263 45 T C 1.451 176.163 174.700 0.020 0.000 1.143 45 T CA 0.953 63.065 62.100 0.021 0.000 1.090 45 T CB -0.042 68.837 68.868 0.019 0.000 0.922 45 T HN 0.401 nan 8.240 nan 0.000 0.521 46 E N 0.249 120.460 120.200 0.020 0.000 2.364 46 E HA 0.124 4.474 4.350 -0.000 0.000 0.196 46 E C 1.171 177.780 176.600 0.015 0.000 0.990 46 E CA 0.166 56.576 56.400 0.016 0.000 0.886 46 E CB 0.274 29.982 29.700 0.014 0.000 0.866 46 E HN 0.440 nan 8.360 nan 0.000 0.493 47 N N 1.124 119.834 118.700 0.018 0.000 2.187 47 N HA 0.022 4.762 4.740 -0.000 0.000 0.212 47 N C 1.321 176.842 175.510 0.019 0.000 1.152 47 N CA 0.030 53.089 53.050 0.015 0.000 0.872 47 N CB 0.417 38.911 38.487 0.013 0.000 1.025 47 N HN 0.196 nan 8.380 nan 0.000 0.514 48 R N 1.196 121.711 120.500 0.025 0.000 2.133 48 R HA -0.101 4.239 4.340 -0.000 0.000 0.247 48 R C 1.466 177.779 176.300 0.021 0.000 1.151 48 R CA 1.183 57.300 56.100 0.030 0.000 0.971 48 R CB -0.300 30.016 30.300 0.027 0.000 0.866 48 R HN 0.079 nan 8.270 nan 0.000 0.447 49 E N 0.966 121.175 120.200 0.014 0.000 2.023 49 E HA -0.181 4.169 4.350 -0.000 0.000 0.196 49 E C 2.223 178.824 176.600 0.001 0.000 1.003 49 E CA 1.714 58.119 56.400 0.008 0.000 0.809 49 E CB -0.041 29.663 29.700 0.007 0.000 0.755 49 E HN 0.500 nan 8.360 nan 0.000 0.449 50 R N 0.090 120.590 120.500 -0.000 0.000 2.057 50 R HA -0.005 4.334 4.340 -0.000 0.000 0.229 50 R C 2.667 178.959 176.300 -0.013 0.000 1.136 50 R CA 0.967 57.062 56.100 -0.008 0.000 0.952 50 R CB -0.526 29.769 30.300 -0.007 0.000 0.848 50 R HN 0.192 nan 8.270 nan 0.000 0.430 51 I N 1.050 121.617 120.570 -0.006 0.000 2.290 51 I HA -0.319 3.851 4.170 -0.000 0.000 0.253 51 I C 2.152 178.261 176.117 -0.013 0.000 1.112 51 I CA 1.341 62.635 61.300 -0.009 0.000 1.377 51 I CB -0.278 37.730 38.000 0.014 0.000 1.060 51 I HN 0.015 nan 8.210 nan 0.000 0.428 52 V N 0.186 120.097 119.914 -0.005 0.000 2.535 52 V HA -0.189 3.931 4.120 -0.000 0.000 0.246 52 V C 2.405 178.466 176.094 -0.054 0.000 1.045 52 V CA 1.458 63.749 62.300 -0.015 0.000 1.058 52 V CB -0.512 31.312 31.823 0.002 0.000 0.689 52 V HN 0.356 nan 8.190 nan 0.000 0.461 53 K N 0.796 121.168 120.400 -0.046 0.000 1.973 53 K HA -0.256 4.064 4.320 -0.000 0.000 0.212 53 K C 2.392 178.940 176.600 -0.086 0.000 1.047 53 K CA 2.143 58.394 56.287 -0.060 0.000 0.937 53 K CB -0.246 32.234 32.500 -0.033 0.000 0.721 53 K HN 0.674 nan 8.250 nan 0.000 0.440 54 Q N -0.225 119.536 119.800 -0.065 0.000 2.124 54 Q HA -0.116 4.224 4.340 -0.000 0.000 0.202 54 Q C 1.965 177.906 176.000 -0.098 0.000 0.977 54 Q CA 1.422 57.183 55.803 -0.070 0.000 0.850 54 Q CB -0.386 28.323 28.738 -0.049 0.000 0.901 54 Q HN 0.330 nan 8.270 nan 0.000 0.429 55 A N 1.641 124.403 122.820 -0.097 0.000 2.019 55 A HA -0.058 4.262 4.320 -0.000 0.000 0.219 55 A C 2.336 179.813 177.584 -0.178 0.000 1.164 55 A CA 1.466 53.438 52.037 -0.109 0.000 0.644 55 A CB -1.116 17.836 19.000 -0.081 0.000 0.805 55 A HN 0.579 nan 8.150 nan 0.000 0.449 56 G N -0.325 108.336 108.800 -0.232 0.000 2.403 56 G HA2 -0.156 3.803 3.960 -0.000 0.000 0.216 56 G HA3 -0.156 3.803 3.960 -0.000 0.000 0.216 56 G C 1.131 175.652 174.900 -0.631 0.000 1.154 56 G CA 1.052 45.874 45.100 -0.462 0.000 0.784 56 G HN 0.489 nan 8.290 nan 0.000 0.538 57 D N 0.677 120.891 120.400 -0.310 0.000 2.091 57 D HA -0.089 4.550 4.640 -0.000 0.000 0.199 57 D C 2.579 178.813 176.300 -0.109 0.000 0.980 57 D CA 0.817 54.717 54.000 -0.166 0.000 0.831 57 D CB -0.449 40.316 40.800 -0.059 0.000 0.987 57 D HN 0.323 nan 8.370 nan 0.000 0.460 58 Q N 0.027 119.766 119.800 -0.101 0.000 2.217 58 Q HA -0.194 4.146 4.340 -0.000 0.000 0.209 58 Q C 2.181 178.156 176.000 -0.042 0.000 0.988 58 Q CA 0.921 56.689 55.803 -0.058 0.000 0.878 58 Q CB -0.122 28.577 28.738 -0.064 0.000 0.909 58 Q HN 0.198 nan 8.270 nan 0.000 0.424 59 L N -0.789 120.375 121.223 -0.099 0.000 2.068 59 L HA -0.023 4.316 4.340 -0.000 0.000 0.204 59 L C 1.751 178.721 176.870 0.168 0.000 1.076 59 L CA 1.468 56.297 54.840 -0.018 0.000 0.753 59 L CB -0.387 41.621 42.059 -0.085 0.000 0.910 59 L HN 0.175 nan 8.230 nan 0.000 0.439 60 F N -0.549 119.408 119.950 0.012 0.000 2.408 60 F HA -0.204 4.323 4.527 -0.000 0.000 0.300 60 F C 2.534 178.341 175.800 0.012 0.000 1.090 60 F CA 0.726 58.736 58.000 0.016 0.000 1.427 60 F CB -0.096 38.917 39.000 0.022 0.000 1.070 60 F HN 0.397 nan 8.300 nan 0.000 0.549 61 Q N 1.261 121.171 119.800 0.183 0.000 2.089 61 Q HA -0.126 4.214 4.340 -0.000 0.000 0.195 61 Q C 1.934 177.978 176.000 0.074 0.000 0.963 61 Q CA 0.881 56.745 55.803 0.102 0.000 0.834 61 Q CB 0.091 28.865 28.738 0.060 0.000 0.906 61 Q HN 0.338 nan 8.270 nan 0.000 0.452 62 K N -0.283 120.157 120.400 0.066 0.000 2.211 62 K HA -0.009 4.311 4.320 -0.000 0.000 0.203 62 K C 0.533 177.162 176.600 0.049 0.000 1.050 62 K CA 0.594 56.907 56.287 0.044 0.000 0.945 62 K CB 0.327 32.844 32.500 0.029 0.000 0.732 62 K HN -0.049 nan 8.250 nan 0.000 0.451 63 R N 0.580 121.127 120.500 0.079 0.000 2.738 63 R HA 0.127 4.467 4.340 -0.000 0.000 0.280 63 R C -2.299 174.034 176.300 0.055 0.000 1.456 63 R CA -1.281 54.857 56.100 0.063 0.000 1.612 63 R CB 0.828 31.171 30.300 0.073 0.000 1.286 63 R HN 0.059 nan 8.270 nan 0.000 0.660 64 P HA -0.150 nan 4.420 nan 0.000 0.223 64 P C -0.117 177.158 177.300 -0.042 0.000 1.144 64 P CA 1.143 64.245 63.100 0.004 0.000 0.783 64 P CB 0.328 32.035 31.700 0.011 0.000 0.771 65 D N -0.218 120.160 120.400 -0.037 0.000 2.219 65 D HA -0.098 4.542 4.640 -0.000 0.000 0.205 65 D C 1.945 178.193 176.300 -0.086 0.000 0.970 65 D CA 0.468 54.430 54.000 -0.064 0.000 0.851 65 D CB -0.824 39.949 40.800 -0.045 0.000 0.943 65 D HN 0.030 nan 8.370 nan 0.000 0.488 66 V N 0.788 120.662 119.914 -0.067 0.000 2.407 66 V HA -0.153 3.966 4.120 -0.000 0.000 0.248 66 V C 2.013 178.001 176.094 -0.176 0.000 1.055 66 V CA 1.563 63.812 62.300 -0.084 0.000 1.049 66 V CB -0.243 31.570 31.823 -0.016 0.000 0.662 66 V HN 0.362 nan 8.190 nan 0.000 0.455 67 V N -3.543 116.223 119.914 -0.246 0.000 3.271 67 V HA 0.429 4.549 4.120 -0.000 0.000 0.327 67 V C 0.476 176.554 176.094 -0.027 0.000 1.389 67 V CA -0.108 62.027 62.300 -0.276 0.000 1.156 67 V CB -0.102 31.347 31.823 -0.622 0.000 1.103 67 V HN 0.311 nan 8.190 nan 0.000 0.453 68 S N 1.379 117.014 115.700 -0.108 0.000 2.801 68 S HA 0.618 5.088 4.470 -0.000 0.000 0.312 68 S C -2.869 171.228 174.600 -0.838 0.000 1.112 68 S CA -1.110 56.998 58.200 -0.153 0.000 0.943 68 S CB 1.678 64.812 63.200 -0.110 0.000 1.269 68 S HN 0.329 nan 8.310 nan 0.000 0.558 69 P HA 0.160 nan 4.420 nan 0.000 0.264 69 P C 0.647 177.586 177.300 -0.601 0.000 1.193 69 P CA 1.035 63.524 63.100 -1.018 0.000 0.763 69 P CB 0.040 31.538 31.700 -0.336 0.000 0.810 70 G N 1.887 110.361 108.800 -0.544 0.000 2.176 70 G HA2 -0.153 3.807 3.960 -0.000 0.000 0.253 70 G HA3 -0.153 3.807 3.960 -0.000 0.000 0.253 70 G C 0.416 175.200 174.900 -0.194 0.000 0.979 70 G CA -0.106 44.836 45.100 -0.263 0.000 0.641 70 G HN 0.919 nan 8.290 nan 0.000 0.530 71 G N -0.596 108.057 108.800 -0.244 0.000 2.417 71 G HA2 0.569 4.529 3.960 -0.000 0.000 0.334 71 G HA3 0.569 4.529 3.960 -0.000 0.000 0.334 71 G C 0.106 174.965 174.900 -0.068 0.000 1.150 71 G CA 0.115 45.138 45.100 -0.129 0.000 0.923 71 G HN 0.448 nan 8.290 nan 0.000 0.485 76 Y N 1.337 121.588 120.300 -0.081 0.000 2.373 76 Y HA 0.602 5.152 4.550 -0.000 0.000 0.336 76 Y C 0.357 176.223 175.900 -0.057 0.000 0.979 76 Y CA 0.110 58.159 58.100 -0.084 0.000 1.080 76 Y CB 1.763 40.186 38.460 -0.062 0.000 1.190 76 Y HN 2.322 nan 8.280 nan 0.000 0.446 77 G N 5.153 113.706 108.800 -0.411 0.000 2.731 77 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.686 77 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.686 77 G C 0.612 175.424 174.900 -0.148 0.000 1.395 77 G CA -0.174 44.715 45.100 -0.351 0.000 0.870 77 G HN 0.783 nan 8.290 nan 0.000 0.591 78 E N 0.643 120.780 120.200 -0.105 0.000 2.233 78 E HA -0.222 4.128 4.350 -0.000 0.000 0.199 78 E C 1.704 178.287 176.600 -0.029 0.000 1.004 78 E CA 1.750 58.124 56.400 -0.043 0.000 0.819 78 E CB -0.137 29.543 29.700 -0.033 0.000 0.738 78 E HN 0.674 nan 8.360 nan 0.000 0.478 79 E N 0.802 120.975 120.200 -0.047 0.000 2.013 79 E HA -0.152 4.198 4.350 -0.000 0.000 0.202 79 E C 2.123 178.720 176.600 -0.006 0.000 1.018 79 E CA 1.373 57.757 56.400 -0.027 0.000 0.834 79 E CB -0.243 29.436 29.700 -0.035 0.000 0.770 79 E HN 0.317 nan 8.360 nan 0.000 0.459 80 M N 0.045 119.646 119.600 0.001 0.000 2.132 80 M HA -0.085 4.394 4.480 -0.000 0.000 0.263 80 M C 2.437 178.763 176.300 0.044 0.000 1.065 80 M CA 1.241 56.558 55.300 0.029 0.000 1.122 80 M CB -1.493 31.138 32.600 0.052 0.000 1.365 80 M HN 0.113 nan 8.290 nan 0.000 0.411 81 T N 0.997 115.572 114.554 0.034 0.000 2.720 81 T HA -0.079 4.270 4.350 -0.000 0.000 0.268 81 T C 1.801 176.577 174.700 0.126 0.000 1.037 81 T CA 1.774 63.925 62.100 0.085 0.000 1.144 81 T CB -0.103 68.794 68.868 0.048 0.000 0.864 81 T HN 0.427 nan 8.240 nan 0.000 0.444 82 A N 0.640 123.500 122.820 0.067 0.000 1.940 82 A HA -0.118 4.202 4.320 -0.000 0.000 0.219 82 A C 2.643 180.242 177.584 0.024 0.000 1.176 82 A CA 2.726 54.790 52.037 0.045 0.000 0.631 82 A CB -1.403 17.608 19.000 0.017 0.000 0.814 82 A HN 0.708 nan 8.150 nan 0.000 0.446 83 T N -3.127 111.437 114.554 0.018 0.000 2.942 83 T HA -0.170 4.180 4.350 -0.000 0.000 0.265 83 T C 1.988 176.693 174.700 0.008 0.000 1.062 83 T CA 1.644 63.734 62.100 -0.016 0.000 1.139 83 T CB -1.140 67.719 68.868 -0.014 0.000 0.883 83 T HN 0.599 nan 8.240 nan 0.000 0.468 84 C N 1.161 120.513 119.300 0.085 0.000 2.413 84 C HA 0.028 4.488 4.460 -0.000 0.000 0.276 84 C C 2.652 177.711 174.990 0.115 0.000 1.236 84 C CA 0.893 60.000 59.018 0.149 0.000 1.735 84 C CB -1.709 26.184 27.740 0.255 0.000 2.031 84 C HN 0.681 nan 8.230 nan 0.000 0.474 85 L N 0.637 121.919 121.223 0.098 0.000 2.012 85 L HA -0.156 4.183 4.340 -0.000 0.000 0.210 85 L C 3.016 179.872 176.870 -0.024 0.000 1.073 85 L CA 2.147 57.007 54.840 0.033 0.000 0.748 85 L CB -1.005 41.069 42.059 0.024 0.000 0.891 85 L HN 0.446 nan 8.230 nan 0.000 0.431 86 R N 0.648 121.098 120.500 -0.082 0.000 2.133 86 R HA -0.266 4.074 4.340 -0.000 0.000 0.245 86 R C 1.829 177.908 176.300 -0.369 0.000 1.137 86 R CA 2.547 58.503 56.100 -0.239 0.000 0.947 86 R CB -0.362 29.762 30.300 -0.294 0.000 0.865 86 R HN 0.296 nan 8.270 nan 0.000 0.437 87 D N 0.162 120.427 120.400 -0.225 0.000 2.158 87 D HA -0.163 4.477 4.640 -0.000 0.000 0.197 87 D C 1.866 178.240 176.300 0.123 0.000 0.995 87 D CA 1.214 55.173 54.000 -0.069 0.000 0.846 87 D CB -0.043 40.858 40.800 0.168 0.000 0.941 87 D HN 0.287 nan 8.370 nan 0.000 0.456 88 L N 0.145 121.442 121.223 0.124 0.000 2.156 88 L HA -0.097 4.243 4.340 -0.000 0.000 0.208 88 L C 2.088 179.054 176.870 0.160 0.000 1.095 88 L CA 0.967 55.922 54.840 0.191 0.000 0.770 88 L CB -0.217 41.906 42.059 0.108 0.000 0.914 88 L HN 0.118 nan 8.230 nan 0.000 0.439 89 D N -0.503 119.936 120.400 0.065 0.000 2.183 89 D HA -0.213 4.427 4.640 -0.000 0.000 0.203 89 D C 2.064 178.439 176.300 0.126 0.000 0.969 89 D CA 0.908 54.949 54.000 0.068 0.000 0.842 89 D CB 0.063 40.873 40.800 0.016 0.000 0.957 89 D HN 0.403 nan 8.370 nan 0.000 0.484 90 Y N -0.296 119.969 120.300 -0.059 0.000 2.097 90 Y HA -0.299 4.251 4.550 -0.000 0.000 0.282 90 Y C 2.394 178.158 175.900 -0.227 0.000 1.152 90 Y CA 1.136 59.126 58.100 -0.183 0.000 1.136 90 Y CB -0.234 38.049 38.460 -0.295 0.000 0.975 90 Y HN 0.044 nan 8.280 nan 0.000 0.498 91 Y N -0.516 119.888 120.300 0.174 0.000 2.293 91 Y HA -0.272 4.277 4.550 -0.000 0.000 0.291 91 Y C 2.482 178.366 175.900 -0.026 0.000 1.137 91 Y CA 0.681 58.819 58.100 0.064 0.000 1.202 91 Y CB -0.239 38.279 38.460 0.098 0.000 0.990 91 Y HN 0.183 nan 8.280 nan 0.000 0.537 92 L N 0.138 121.446 121.223 0.142 0.000 2.017 92 L HA -0.273 4.067 4.340 -0.000 0.000 0.208 92 L C 2.737 179.550 176.870 -0.094 0.000 1.073 92 L CA 1.474 56.352 54.840 0.064 0.000 0.745 92 L CB -0.339 41.784 42.059 0.107 0.000 0.894 92 L HN 0.212 nan 8.230 nan 0.000 0.432 93 R N 0.005 120.418 120.500 -0.145 0.000 2.103 93 R HA -0.200 4.140 4.340 -0.000 0.000 0.242 93 R C 2.191 178.041 176.300 -0.751 0.000 1.142 93 R CA 1.492 57.362 56.100 -0.384 0.000 0.960 93 R CB -0.228 29.877 30.300 -0.324 0.000 0.858 93 R HN 0.424 nan 8.270 nan 0.000 0.439 94 L N 0.209 121.146 121.223 -0.476 0.000 2.291 94 L HA -0.091 4.249 4.340 -0.000 0.000 0.214 94 L C 2.292 179.043 176.870 -0.197 0.000 1.120 94 L CA 0.479 55.105 54.840 -0.358 0.000 0.799 94 L CB -0.174 41.853 42.059 -0.053 0.000 0.925 94 L HN 0.104 nan 8.230 nan 0.000 0.446 95 V N 0.019 119.794 119.914 -0.232 0.000 2.323 95 V HA -0.248 3.872 4.120 -0.000 0.000 0.244 95 V C 2.815 178.749 176.094 -0.267 0.000 1.041 95 V CA 2.287 64.415 62.300 -0.287 0.000 1.025 95 V CB -0.726 30.746 31.823 -0.585 0.000 0.656 95 V HN 0.639 nan 8.190 nan 0.000 0.451 96 T N -1.785 112.632 114.554 -0.228 0.000 2.803 96 T HA -0.270 4.080 4.350 -0.000 0.000 0.269 96 T C 1.758 176.445 174.700 -0.022 0.000 1.052 96 T CA 1.718 63.737 62.100 -0.135 0.000 1.136 96 T CB -0.623 68.195 68.868 -0.083 0.000 0.864 96 T HN 0.577 nan 8.240 nan 0.000 0.467 97 Y N 1.400 121.635 120.300 -0.109 0.000 2.089 97 Y HA 0.017 4.567 4.550 -0.000 0.000 0.282 97 Y C 3.214 179.046 175.900 -0.112 0.000 1.139 97 Y CA 0.319 58.368 58.100 -0.086 0.000 1.123 97 Y CB -0.822 37.608 38.460 -0.051 0.000 0.980 97 Y HN 0.396 nan 8.280 nan 0.000 0.493 98 G N 0.618 109.451 108.800 0.055 0.000 2.469 98 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.219 98 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.219 98 G C 1.556 176.273 174.900 -0.305 0.000 1.150 98 G CA 1.311 46.417 45.100 0.009 0.000 0.763 98 G HN 0.350 nan 8.290 nan 0.000 0.561 99 I N 0.176 120.330 120.570 -0.693 0.000 2.099 99 I HA -0.192 3.978 4.170 -0.000 0.000 0.239 99 I C 2.807 178.797 176.117 -0.211 0.000 1.066 99 I CA 0.821 61.703 61.300 -0.697 0.000 1.324 99 I CB -0.460 37.239 38.000 -0.501 0.000 1.037 99 I HN 0.036 nan 8.210 nan 0.000 0.401 100 V N 1.054 120.908 119.914 -0.100 0.000 2.469 100 V HA -0.315 3.805 4.120 -0.000 0.000 0.251 100 V C 2.574 178.682 176.094 0.024 0.000 1.064 100 V CA 2.063 64.355 62.300 -0.014 0.000 1.066 100 V CB -0.879 30.950 31.823 0.010 0.000 0.667 100 V HN 0.529 nan 8.190 nan 0.000 0.461 101 A N -0.894 121.939 122.820 0.021 0.000 1.970 101 A HA 0.284 4.604 4.320 -0.000 0.000 0.216 101 A C 2.129 179.774 177.584 0.102 0.000 1.170 101 A CA 1.340 53.400 52.037 0.038 0.000 0.645 101 A CB -0.540 18.472 19.000 0.019 0.000 0.816 101 A HN 1.287 nan 8.150 nan 0.000 0.447 102 G N -1.142 107.774 108.800 0.194 0.000 2.143 102 G HA2 -0.217 3.742 3.960 -0.000 0.000 0.248 102 G HA3 -0.217 3.742 3.960 -0.000 0.000 0.248 102 G C -0.181 174.880 174.900 0.269 0.000 0.991 102 G CA 0.658 46.009 45.100 0.418 0.000 0.689 102 G HN 0.638 nan 8.290 nan 0.000 0.522 103 D N -2.496 118.020 120.400 0.193 0.000 2.531 103 D HA 0.674 5.314 4.640 -0.000 0.000 0.244 103 D C 0.967 177.345 176.300 0.130 0.000 1.090 103 D CA -0.201 53.843 54.000 0.073 0.000 0.989 103 D CB 1.951 42.737 40.800 -0.024 0.000 1.433 103 D HN 0.072 nan 8.370 nan 0.000 0.492 104 V N 0.297 120.174 119.914 -0.061 0.000 3.645 104 V HA -0.012 4.108 4.120 -0.000 0.000 0.275 104 V C 2.156 178.212 176.094 -0.063 0.000 1.356 104 V CA 1.098 63.317 62.300 -0.134 0.000 1.051 104 V CB 0.028 31.465 31.823 -0.643 0.000 0.828 104 V HN 0.843 nan 8.190 nan 0.000 0.441 105 T N 0.101 114.626 114.554 -0.049 0.000 2.597 105 T HA -0.195 4.155 4.350 -0.000 0.000 0.267 105 T C 0.276 175.001 174.700 0.041 0.000 1.053 105 T CA 2.010 64.107 62.100 -0.004 0.000 1.165 105 T CB -2.158 66.699 68.868 -0.018 0.000 0.863 105 T HN 0.456 nan 8.240 nan 0.000 0.427 106 P HA -0.122 nan 4.420 nan 0.000 0.218 106 P C 1.764 179.142 177.300 0.130 0.000 1.152 106 P CA 1.378 64.524 63.100 0.078 0.000 0.857 106 P CB -0.326 31.427 31.700 0.088 0.000 0.787 107 I N -0.123 120.536 120.570 0.148 0.000 2.202 107 I HA -0.200 3.970 4.170 -0.000 0.000 0.242 107 I C 2.680 178.912 176.117 0.191 0.000 1.091 107 I CA 1.447 62.858 61.300 0.186 0.000 1.368 107 I CB -0.811 37.319 38.000 0.216 0.000 1.058 107 I HN -0.026 nan 8.210 nan 0.000 0.410 108 E N 1.099 121.405 120.200 0.178 0.000 2.021 108 E HA -0.275 4.074 4.350 -0.000 0.000 0.200 108 E C 2.093 178.768 176.600 0.125 0.000 1.015 108 E CA 1.795 58.301 56.400 0.177 0.000 0.824 108 E CB -0.191 29.603 29.700 0.157 0.000 0.762 108 E HN 0.532 nan 8.360 nan 0.000 0.454 109 E N 0.288 120.541 120.200 0.088 0.000 2.110 109 E HA -0.160 4.189 4.350 -0.000 0.000 0.193 109 E C 2.146 178.779 176.600 0.054 0.000 0.988 109 E CA 0.862 57.298 56.400 0.059 0.000 0.804 109 E CB -0.062 29.659 29.700 0.034 0.000 0.745 109 E HN 0.339 nan 8.360 nan 0.000 0.458 110 I N -0.435 120.175 120.570 0.067 0.000 2.480 110 I HA -0.012 4.157 4.170 -0.000 0.000 0.251 110 I C 1.628 177.764 176.117 0.031 0.000 1.124 110 I CA 0.906 62.230 61.300 0.040 0.000 1.444 110 I CB 0.254 38.289 38.000 0.058 0.000 1.098 110 I HN 0.068 nan 8.210 nan 0.000 0.428 111 G N -0.159 108.703 108.800 0.104 0.000 5.084 111 G HA2 0.457 4.417 3.960 -0.000 0.000 0.241 111 G HA3 0.457 4.417 3.960 -0.000 0.000 0.241 111 G C 0.331 175.412 174.900 0.302 0.000 0.918 111 G CA -0.166 45.031 45.100 0.161 0.000 0.754 111 G HN 0.131 nan 8.290 nan 0.000 0.478 112 L N -0.589 120.760 121.223 0.210 0.000 3.066 112 L HA 0.186 4.525 4.340 -0.000 0.000 0.272 112 L C 0.778 177.726 176.870 0.130 0.000 1.101 112 L CA 0.179 55.131 54.840 0.186 0.000 1.022 112 L CB 1.004 43.171 42.059 0.181 0.000 1.600 112 L HN -0.018 nan 8.230 nan 0.000 0.559 113 V N 2.549 122.530 119.914 0.111 0.000 2.220 113 V HA 0.221 4.341 4.120 -0.000 0.000 0.236 113 V C 1.117 177.257 176.094 0.077 0.000 1.314 113 V CA 1.179 63.528 62.300 0.081 0.000 1.349 113 V CB -0.997 30.864 31.823 0.065 0.000 1.428 113 V HN 0.628 nan 8.190 nan 0.000 0.495 114 G N 2.862 111.712 108.800 0.083 0.000 2.167 114 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.194 114 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.194 114 G C 0.304 175.276 174.900 0.120 0.000 1.027 114 G CA -0.100 45.049 45.100 0.082 0.000 0.717 114 G HN 0.529 nan 8.290 nan 0.000 0.501 115 V N 0.244 120.256 119.914 0.164 0.000 2.287 115 V HA -0.233 3.887 4.120 -0.000 0.000 0.248 115 V C 2.914 179.200 176.094 0.320 0.000 1.053 115 V CA 2.608 65.079 62.300 0.285 0.000 1.027 115 V CB -0.657 31.347 31.823 0.302 0.000 0.646 115 V HN 0.558 nan 8.190 nan 0.000 0.447 116 R N 0.144 120.757 120.500 0.188 0.000 2.083 116 R HA -0.152 4.188 4.340 -0.000 0.000 0.237 116 R C 2.445 178.830 176.300 0.142 0.000 1.137 116 R CA 1.686 57.877 56.100 0.151 0.000 0.951 116 R CB -0.432 29.912 30.300 0.073 0.000 0.851 116 R HN 0.618 nan 8.270 nan 0.000 0.434 117 E N 0.816 121.078 120.200 0.103 0.000 2.097 117 E HA -0.277 4.073 4.350 -0.000 0.000 0.196 117 E C 1.904 178.550 176.600 0.075 0.000 1.000 117 E CA 1.380 57.824 56.400 0.074 0.000 0.804 117 E CB -0.432 29.300 29.700 0.054 0.000 0.740 117 E HN 0.416 nan 8.360 nan 0.000 0.454 118 M N -0.125 119.524 119.600 0.082 0.000 2.064 118 M HA -0.188 4.292 4.480 -0.000 0.000 0.260 118 M C 2.170 178.479 176.300 0.015 0.000 1.073 118 M CA 1.603 56.913 55.300 0.017 0.000 1.124 118 M CB -0.237 32.336 32.600 -0.045 0.000 1.326 118 M HN 0.006 nan 8.290 nan 0.000 0.410 119 Y N 1.057 121.392 120.300 0.058 0.000 2.224 119 Y HA -0.215 4.335 4.550 -0.000 0.000 0.289 119 Y C 2.383 178.307 175.900 0.040 0.000 1.146 119 Y CA 1.628 59.761 58.100 0.056 0.000 1.182 119 Y CB -0.631 37.867 38.460 0.064 0.000 0.983 119 Y HN 0.428 nan 8.280 nan 0.000 0.524 120 N N -0.668 118.141 118.700 0.181 0.000 2.149 120 N HA -0.196 4.544 4.740 -0.000 0.000 0.188 120 N C 2.126 177.681 175.510 0.074 0.000 1.019 120 N CA 1.514 54.628 53.050 0.106 0.000 0.857 120 N CB -0.560 37.973 38.487 0.077 0.000 0.997 120 N HN 0.277 nan 8.380 nan 0.000 0.426 121 S N 0.589 116.325 115.700 0.060 0.000 2.399 121 S HA -0.000 4.470 4.470 -0.000 0.000 0.231 121 S C 1.771 176.390 174.600 0.033 0.000 1.022 121 S CA 0.636 58.858 58.200 0.035 0.000 0.983 121 S CB -0.035 63.178 63.200 0.021 0.000 0.803 121 S HN 0.234 nan 8.310 nan 0.000 0.480 122 L N 0.653 121.901 121.223 0.043 0.000 2.567 122 L HA 0.356 4.696 4.340 -0.000 0.000 0.225 122 L C 1.692 178.602 176.870 0.067 0.000 1.119 122 L CA 0.424 55.288 54.840 0.041 0.000 0.871 122 L CB -0.284 41.786 42.059 0.019 0.000 1.036 122 L HN 0.483 nan 8.230 nan 0.000 0.459 123 G N 0.533 109.380 108.800 0.079 0.000 2.179 123 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.257 123 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.257 123 G C 0.424 175.377 174.900 0.087 0.000 1.010 123 G CA 0.624 45.766 45.100 0.070 0.000 0.736 123 G HN 0.347 nan 8.290 nan 0.000 0.513 124 T N 1.256 115.900 114.554 0.149 0.000 2.845 124 T HA 0.616 4.966 4.350 -0.000 0.000 0.288 124 T C -1.920 172.840 174.700 0.100 0.000 0.980 124 T CA -1.349 60.848 62.100 0.161 0.000 1.071 124 T CB 1.663 70.716 68.868 0.309 0.000 0.941 124 T HN 0.145 nan 8.240 nan 0.000 0.487 125 P HA 0.108 nan 4.420 nan 0.000 0.266 125 P C 0.911 178.165 177.300 -0.077 0.000 1.215 125 P CA -0.448 62.647 63.100 -0.008 0.000 0.763 125 P CB 0.502 32.200 31.700 -0.004 0.000 0.806 126 I N 6.140 126.643 120.570 -0.111 0.000 2.286 126 I HA -0.073 4.097 4.170 -0.000 0.000 0.245 126 I C -0.296 175.730 176.117 -0.151 0.000 1.104 126 I CA 0.781 61.957 61.300 -0.206 0.000 1.397 126 I CB -2.879 35.022 38.000 -0.165 0.000 1.072 126 I HN 0.323 nan 8.210 nan 0.000 0.417 127 P HA -0.130 nan 4.420 nan 0.000 0.219 127 P C 1.502 178.767 177.300 -0.058 0.000 1.146 127 P CA 1.822 64.880 63.100 -0.070 0.000 0.808 127 P CB 0.167 31.839 31.700 -0.046 0.000 0.779 128 A N 0.009 122.800 122.820 -0.048 0.000 1.929 128 A HA -0.054 4.266 4.320 -0.000 0.000 0.216 128 A C 2.456 180.027 177.584 -0.022 0.000 1.176 128 A CA 1.393 53.422 52.037 -0.013 0.000 0.628 128 A CB -1.482 17.527 19.000 0.014 0.000 0.816 128 A HN 0.065 nan 8.150 nan 0.000 0.444 129 V N -0.012 119.853 119.914 -0.082 0.000 2.358 129 V HA -0.226 3.893 4.120 -0.000 0.000 0.246 129 V C 3.043 179.076 176.094 -0.102 0.000 1.047 129 V CA 1.779 64.017 62.300 -0.104 0.000 1.035 129 V CB -1.220 30.431 31.823 -0.287 0.000 0.658 129 V HN 0.594 nan 8.190 nan 0.000 0.452 130 A N -0.628 122.118 122.820 -0.122 0.000 1.940 130 A HA -0.233 4.087 4.320 -0.000 0.000 0.219 130 A C 2.219 179.768 177.584 -0.058 0.000 1.176 130 A CA 1.746 53.720 52.037 -0.104 0.000 0.631 130 A CB -0.405 18.535 19.000 -0.099 0.000 0.814 130 A HN 0.502 nan 8.150 nan 0.000 0.446 131 E N -0.635 119.541 120.200 -0.040 0.000 2.274 131 E HA -0.082 4.268 4.350 -0.000 0.000 0.194 131 E C 2.088 178.677 176.600 -0.019 0.000 0.996 131 E CA 0.862 57.248 56.400 -0.023 0.000 0.840 131 E CB -0.383 29.311 29.700 -0.010 0.000 0.772 131 E HN 0.603 nan 8.360 nan 0.000 0.491 132 G N 0.628 109.421 108.800 -0.012 0.000 2.448 132 G HA2 -0.142 3.817 3.960 -0.000 0.000 0.218 132 G HA3 -0.142 3.817 3.960 -0.000 0.000 0.218 132 G C 1.658 176.565 174.900 0.012 0.000 1.135 132 G CA 0.075 45.172 45.100 -0.005 0.000 0.784 132 G HN 0.172 nan 8.290 nan 0.000 0.543 133 I N -0.519 120.061 120.570 0.016 0.000 2.584 133 I HA 0.030 4.200 4.170 -0.000 0.000 0.255 133 I C 2.936 179.099 176.117 0.076 0.000 1.145 133 I CA 0.234 61.582 61.300 0.080 0.000 1.462 133 I CB -0.071 37.941 38.000 0.019 0.000 1.102 133 I HN 0.053 nan 8.210 nan 0.000 0.433 134 R N 0.973 121.480 120.500 0.012 0.000 2.082 134 R HA -0.168 4.171 4.340 -0.000 0.000 0.234 134 R C 2.506 178.759 176.300 -0.078 0.000 1.136 134 R CA 1.797 57.883 56.100 -0.024 0.000 0.935 134 R CB -0.569 29.715 30.300 -0.027 0.000 0.842 134 R HN 0.329 nan 8.270 nan 0.000 0.430 135 A N 1.093 123.874 122.820 -0.065 0.000 1.903 135 A HA -0.284 4.036 4.320 -0.000 0.000 0.219 135 A C 2.225 179.734 177.584 -0.126 0.000 1.191 135 A CA 2.067 54.053 52.037 -0.085 0.000 0.638 135 A CB -0.634 18.322 19.000 -0.073 0.000 0.823 135 A HN 0.273 nan 8.150 nan 0.000 0.451 136 M N -0.802 118.731 119.600 -0.111 0.000 2.065 136 M HA -0.217 4.262 4.480 -0.000 0.000 0.259 136 M C 2.301 178.329 176.300 -0.454 0.000 1.069 136 M CA 2.272 57.482 55.300 -0.150 0.000 1.110 136 M CB -0.506 32.122 32.600 0.048 0.000 1.328 136 M HN 0.573 nan 8.290 nan 0.000 0.405 137 K N 0.334 120.283 120.400 -0.751 0.000 2.293 137 K HA -0.206 4.114 4.320 -0.000 0.000 0.204 137 K C 1.280 177.554 176.600 -0.543 0.000 1.045 137 K CA 1.558 57.144 56.287 -1.168 0.000 0.933 137 K CB -0.082 32.005 32.500 -0.689 0.000 0.736 137 K HN 0.379 nan 8.250 nan 0.000 0.463 138 N N 0.104 118.614 118.700 -0.317 0.000 2.368 138 N HA -0.065 4.675 4.740 -0.000 0.000 0.178 138 N C 1.850 177.267 175.510 -0.155 0.000 1.021 138 N CA 1.015 53.952 53.050 -0.188 0.000 0.875 138 N CB -0.086 38.327 38.487 -0.125 0.000 1.020 138 N HN -0.007 nan 8.380 nan 0.000 0.433 139 V N 2.027 121.849 119.914 -0.154 0.000 2.295 139 V HA -0.180 3.940 4.120 -0.000 0.000 0.246 139 V C 2.519 178.555 176.094 -0.097 0.000 1.049 139 V CA 1.982 64.219 62.300 -0.104 0.000 1.024 139 V CB -0.998 30.774 31.823 -0.085 0.000 0.648 139 V HN 0.261 nan 8.190 nan 0.000 0.447 140 A N -1.106 121.631 122.820 -0.139 0.000 1.873 140 A HA -0.246 4.074 4.320 -0.000 0.000 0.215 140 A C 2.316 179.858 177.584 -0.069 0.000 1.186 140 A CA 2.083 54.071 52.037 -0.082 0.000 0.616 140 A CB -1.191 17.772 19.000 -0.061 0.000 0.823 140 A HN 0.581 nan 8.150 nan 0.000 0.442 141 C N 0.371 119.595 119.300 -0.127 0.000 2.410 141 C HA -0.082 4.378 4.460 -0.000 0.000 0.281 141 C C 3.308 178.273 174.990 -0.042 0.000 1.318 141 C CA 1.393 60.370 59.018 -0.070 0.000 1.776 141 C CB -1.328 26.356 27.740 -0.093 0.000 1.942 141 C HN 0.799 nan 8.230 nan 0.000 0.508 142 S N 0.460 116.129 115.700 -0.052 0.000 2.474 142 S HA 0.011 4.481 4.470 -0.000 0.000 0.235 142 S C 1.324 175.911 174.600 -0.020 0.000 0.997 142 S CA 1.106 59.285 58.200 -0.034 0.000 0.949 142 S CB -0.530 62.647 63.200 -0.039 0.000 0.766 142 S HN 0.681 nan 8.310 nan 0.000 0.517 143 L N 0.541 121.754 121.223 -0.016 0.000 2.592 143 L HA 0.427 4.767 4.340 -0.000 0.000 0.227 143 L C 0.145 177.017 176.870 0.003 0.000 1.127 143 L CA -0.061 54.776 54.840 -0.004 0.000 0.884 143 L CB -0.230 41.829 42.059 0.000 0.000 1.065 143 L HN 0.251 nan 8.230 nan 0.000 0.457 144 L N -1.464 119.762 121.223 0.004 0.000 2.313 144 L HA 0.478 4.817 4.340 -0.000 0.000 0.268 144 L C 0.627 177.503 176.870 0.009 0.000 1.010 144 L CA -0.778 54.070 54.840 0.012 0.000 0.814 144 L CB 1.659 43.734 42.059 0.025 0.000 1.304 144 L HN -0.019 nan 8.230 nan 0.000 0.441 145 S N 0.119 115.825 115.700 0.011 0.000 2.608 145 S HA 0.276 4.746 4.470 -0.000 0.000 0.261 145 S C 1.204 175.810 174.600 0.010 0.000 1.314 145 S CA -0.110 58.095 58.200 0.008 0.000 0.992 145 S CB 1.191 64.396 63.200 0.008 0.000 0.935 145 S HN 0.741 nan 8.310 nan 0.000 0.564 146 A N 0.707 123.531 122.820 0.007 0.000 1.927 146 A HA -0.174 4.146 4.320 -0.000 0.000 0.220 146 A C 2.058 179.650 177.584 0.014 0.000 1.185 146 A CA 2.179 54.221 52.037 0.008 0.000 0.639 146 A CB -1.081 17.922 19.000 0.005 0.000 0.820 146 A HN 0.847 nan 8.150 nan 0.000 0.451 147 E N -0.158 120.050 120.200 0.014 0.000 2.075 147 E HA -0.025 4.325 4.350 -0.000 0.000 0.190 147 E C 1.525 178.143 176.600 0.029 0.000 0.969 147 E CA 0.872 57.282 56.400 0.018 0.000 0.815 147 E CB -0.288 29.418 29.700 0.010 0.000 0.776 147 E HN 0.494 nan 8.360 nan 0.000 0.457 148 D N 0.195 120.611 120.400 0.027 0.000 2.357 148 D HA -0.136 4.504 4.640 -0.000 0.000 0.216 148 D C 1.350 177.684 176.300 0.057 0.000 0.973 148 D CA 1.077 55.100 54.000 0.037 0.000 0.912 148 D CB 0.052 40.868 40.800 0.027 0.000 0.900 148 D HN 0.196 nan 8.370 nan 0.000 0.501 149 A N 0.579 123.429 122.820 0.049 0.000 1.956 149 A HA 0.376 4.695 4.320 -0.000 0.000 0.212 149 A C 1.544 179.174 177.584 0.076 0.000 1.188 149 A CA 0.718 52.788 52.037 0.056 0.000 0.675 149 A CB -0.282 18.734 19.000 0.027 0.000 0.845 149 A HN 0.217 nan 8.150 nan 0.000 0.455 162 A N 1.244 124.216 122.820 0.252 0.000 2.019 162 A HA 0.009 4.329 4.320 -0.000 0.000 0.219 162 A C 2.071 179.931 177.584 0.459 0.000 1.164 162 A CA 2.015 54.249 52.037 0.327 0.000 0.644 162 A CB -0.953 18.189 19.000 0.236 0.000 0.805 162 A HN 0.390 nan 8.150 nan 0.000 0.449 163 G N -0.480 108.509 108.800 0.315 0.000 2.418 163 G HA2 -0.154 3.806 3.960 -0.000 0.000 0.217 163 G HA3 -0.154 3.806 3.960 -0.000 0.000 0.217 163 G C 1.788 176.862 174.900 0.290 0.000 1.158 163 G CA 1.245 46.516 45.100 0.285 0.000 0.771 163 G HN 0.488 nan 8.290 nan 0.000 0.545 164 S N 0.626 116.440 115.700 0.189 0.000 2.377 164 S HA -0.231 4.239 4.470 -0.000 0.000 0.224 164 S C 2.044 176.659 174.600 0.026 0.000 1.042 164 S CA 1.789 60.004 58.200 0.026 0.000 1.086 164 S CB -0.719 62.363 63.200 -0.196 0.000 0.995 164 S HN 0.498 nan 8.310 nan 0.000 0.428 165 Y N 0.388 120.745 120.300 0.095 0.000 2.348 165 Y HA -0.154 4.396 4.550 -0.000 0.000 0.285 165 Y C 1.979 177.866 175.900 -0.022 0.000 1.173 165 Y CA 0.908 59.013 58.100 0.008 0.000 1.263 165 Y CB -0.770 37.624 38.460 -0.110 0.000 0.974 165 Y HN 0.219 nan 8.280 nan 0.000 0.547 166 F N -0.361 119.712 119.950 0.204 0.000 2.270 166 F HA -0.100 4.427 4.527 -0.000 0.000 0.295 166 F C 2.034 177.880 175.800 0.077 0.000 1.087 166 F CA 0.955 59.028 58.000 0.123 0.000 1.365 166 F CB -0.185 38.867 39.000 0.086 0.000 1.056 166 F HN -0.041 nan 8.300 nan 0.000 0.506 167 D N -0.159 120.394 120.400 0.256 0.000 2.144 167 D HA -0.195 4.445 4.640 -0.000 0.000 0.200 167 D C 2.049 178.410 176.300 0.102 0.000 0.978 167 D CA 1.080 55.163 54.000 0.139 0.000 0.833 167 D CB -0.564 40.301 40.800 0.107 0.000 0.961 167 D HN 0.184 nan 8.370 nan 0.000 0.470 168 F N 1.473 121.417 119.950 -0.010 0.000 2.161 168 F HA -0.221 4.306 4.527 -0.000 0.000 0.300 168 F C 2.136 177.919 175.800 -0.028 0.000 1.089 168 F CA 0.935 58.914 58.000 -0.035 0.000 1.282 168 F CB -0.176 38.783 39.000 -0.068 0.000 1.010 168 F HN -0.228 nan 8.300 nan 0.000 0.485 169 V N 1.960 121.922 119.914 0.079 0.000 2.216 169 V HA -0.324 3.796 4.120 -0.000 0.000 0.243 169 V C 2.576 178.579 176.094 -0.151 0.000 1.044 169 V CA 2.173 64.442 62.300 -0.053 0.000 0.995 169 V CB -1.033 30.749 31.823 -0.068 0.000 0.633 169 V HN 0.507 nan 8.190 nan 0.000 0.446 170 I N 0.384 120.896 120.570 -0.096 0.000 2.182 170 I HA -0.235 3.935 4.170 -0.000 0.000 0.248 170 I C 2.259 178.296 176.117 -0.132 0.000 1.073 170 I CA 2.403 63.640 61.300 -0.104 0.000 1.335 170 I CB -1.385 36.590 38.000 -0.042 0.000 1.031 170 I HN 0.339 nan 8.210 nan 0.000 0.420 171 G N 0.233 108.938 108.800 -0.158 0.000 2.509 171 G HA2 0.033 3.993 3.960 -0.000 0.000 0.218 171 G HA3 0.033 3.993 3.960 -0.000 0.000 0.218 171 G C 1.607 176.368 174.900 -0.232 0.000 1.124 171 G CA 0.707 45.694 45.100 -0.189 0.000 0.776 171 G HN 0.663 nan 8.290 nan 0.000 0.547 172 A N 0.073 122.730 122.820 -0.271 0.000 2.169 172 A HA 0.381 4.701 4.320 -0.000 0.000 0.210 172 A C 1.866 179.361 177.584 -0.148 0.000 1.168 172 A CA 0.106 52.004 52.037 -0.231 0.000 0.813 172 A CB -0.036 18.808 19.000 -0.260 0.000 0.861 172 A HN 0.287 nan 8.150 nan 0.000 0.481 173 M N 1.115 120.622 119.600 -0.156 0.000 2.752 173 M HA 0.148 4.628 4.480 -0.000 0.000 0.216 173 M C -0.280 175.949 176.300 -0.117 0.000 1.261 173 M CA 0.668 55.880 55.300 -0.147 0.000 1.020 173 M CB -1.007 31.481 32.600 -0.188 0.000 1.686 173 M HN 0.458 nan 8.290 nan 0.000 0.447 174 Q N 0.000 119.741 119.800 -0.098 0.000 2.315 174 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 174 Q CA 0.000 55.758 55.803 -0.075 0.000 1.022 174 Q CB 0.000 28.694 28.738 -0.074 0.000 1.108 174 Q HN 0.000 nan 8.270 nan 0.000 0.481