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_E 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 0.878 120.549 119.914 -0.405 0.000 3.174 4 V HA 0.097 4.237 4.120 0.035 0.000 0.254 4 V C 2.194 178.154 176.094 -0.224 0.000 1.120 4 V CA 0.926 62.989 62.300 -0.395 0.000 1.114 4 V CB -0.276 31.140 31.823 -0.679 0.000 0.756 4 V HN 0.659 nan 8.190 nan 0.000 0.467 5 V N 0.347 120.153 119.914 -0.180 0.000 2.261 5 V HA -0.295 3.846 4.120 0.035 0.000 0.246 5 V C 2.744 178.784 176.094 -0.089 0.000 1.047 5 V CA 2.905 65.144 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 -1.086 113.411 114.554 -0.094 0.000 2.746 6 T HA -0.225 4.145 4.350 0.035 0.000 0.267 6 T C 1.943 176.596 174.700 -0.078 0.000 1.039 6 T CA 1.703 63.757 62.100 -0.077 0.000 1.142 6 T CB -0.189 68.636 68.868 -0.073 0.000 0.866 6 T HN 0.402 nan 8.240 nan 0.000 0.444 7 K N 0.201 120.542 120.400 -0.097 0.000 2.288 7 K HA 0.040 4.381 4.320 0.035 0.000 0.201 7 K C 2.524 179.079 176.600 -0.074 0.000 1.048 7 K CA 0.999 57.234 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 4.487 4.470 0.035 0.000 0.219 8 S C 1.861 176.431 174.600 -0.051 0.000 1.036 8 S CA 0.614 58.778 58.200 -0.059 0.000 0.965 8 S CB -0.095 63.071 63.200 -0.056 0.000 0.864 8 S HN 0.186 nan 8.310 nan 0.000 0.471 9 I N 1.655 122.192 120.570 -0.055 0.000 2.113 9 I HA -0.227 3.964 4.170 0.035 0.000 0.242 9 I C 2.257 178.341 176.117 -0.056 0.000 1.064 9 I CA 1.118 62.383 61.300 -0.057 0.000 1.320 9 I CB -0.759 37.206 38.000 -0.058 0.000 1.028 9 I HN 0.132 nan 8.210 nan 0.000 0.406 10 V N 1.173 121.056 119.914 -0.051 0.000 2.231 10 V HA -0.344 3.796 4.120 0.035 0.000 0.248 10 V C 2.150 178.220 176.094 -0.040 0.000 1.054 10 V CA 2.588 64.861 62.300 -0.044 0.000 1.015 10 V CB -0.941 30.858 31.823 -0.041 0.000 0.638 10 V HN 0.441 nan 8.190 nan 0.000 0.444 11 N N 0.175 118.852 118.700 -0.037 0.000 2.104 11 N HA -0.142 4.619 4.740 0.035 0.000 0.190 11 N C 1.773 177.265 175.510 -0.029 0.000 1.024 11 N CA 1.655 54.688 53.050 -0.030 0.000 0.853 11 N CB -0.546 37.925 38.487 -0.027 0.000 1.008 11 N HN 0.509 nan 8.380 nan 0.000 0.424 12 A N 0.226 123.024 122.820 -0.036 0.000 1.930 12 A HA -0.154 4.187 4.320 0.035 0.000 0.217 12 A C 1.912 179.466 177.584 -0.051 0.000 1.175 12 A CA 1.784 53.798 52.037 -0.039 0.000 0.627 12 A CB -0.646 18.326 19.000 -0.046 0.000 0.815 12 A HN 0.284 nan 8.150 nan 0.000 0.443 13 D N -0.353 120.011 120.400 -0.059 0.000 2.264 13 D HA 0.066 4.727 4.640 0.035 0.000 0.208 13 D C 1.848 178.122 176.300 -0.043 0.000 0.966 13 D CA 1.115 55.077 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 0.087 122.887 122.820 -0.034 0.000 2.014 14 A HA -0.037 4.304 4.320 0.035 0.000 0.218 14 A C 1.773 179.346 177.584 -0.018 0.000 1.163 14 A CA 0.847 52.869 52.037 -0.024 0.000 0.652 14 A CB -0.174 18.815 19.000 -0.020 0.000 0.808 14 A HN 0.268 nan 8.150 nan 0.000 0.449 15 E N -0.902 119.287 120.200 -0.018 0.000 2.476 15 E HA 0.413 4.783 4.350 0.035 0.000 0.196 15 E C 0.350 176.944 176.600 -0.010 0.000 1.029 15 E CA 0.179 56.574 56.400 -0.010 0.000 0.896 15 E CB 0.133 29.831 29.700 -0.004 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 4.069 4.320 0.035 0.000 0.299 16 A C -0.094 177.475 177.584 -0.025 0.000 1.484 16 A CA 1.182 53.200 52.037 -0.033 0.000 0.749 16 A CB -1.426 17.564 19.000 -0.017 0.000 1.072 16 A HN 0.291 nan 8.150 nan 0.000 0.426 17 R N -2.063 118.414 120.500 -0.039 0.000 2.764 17 R HA 0.531 4.892 4.340 0.035 0.000 0.270 17 R C -0.939 175.334 176.300 -0.045 0.000 1.014 17 R CA -0.961 55.143 56.100 0.007 0.000 0.904 17 R CB 0.830 31.165 30.300 0.058 0.000 1.236 17 R HN 0.293 nan 8.270 nan 0.000 0.466 18 Y N 1.473 121.770 120.300 -0.005 0.000 2.480 18 Y HA 0.045 4.616 4.550 0.035 0.000 0.338 18 Y C 1.039 176.936 175.900 -0.006 0.000 1.220 18 Y CA 0.075 58.172 58.100 -0.005 0.000 1.430 18 Y CB 0.414 38.872 38.460 -0.004 0.000 1.311 18 Y HN 0.206 nan 8.280 nan 0.000 0.575 19 L N 3.191 124.470 121.223 0.093 0.000 2.578 19 L HA -0.034 4.327 4.340 0.035 0.000 0.279 19 L C 0.803 177.716 176.870 0.072 0.000 1.227 19 L CA -0.022 54.851 54.840 0.055 0.000 0.900 19 L CB -0.151 41.929 42.059 0.037 0.000 1.144 19 L HN 0.751 nan 8.230 nan 0.000 0.496 20 S N 3.994 119.722 115.700 0.046 0.000 2.584 20 S HA 0.183 4.673 4.470 0.035 0.000 0.270 20 S C -1.267 173.354 174.600 0.036 0.000 1.346 20 S CA -1.118 57.106 58.200 0.041 0.000 1.018 20 S CB 0.999 64.216 63.200 0.028 0.000 0.899 20 S HN 0.549 nan 8.310 nan 0.000 0.542 21 P HA -0.074 nan 4.420 nan 0.000 0.216 21 P C 1.651 178.967 177.300 0.027 0.000 1.150 21 P CA 1.899 65.015 63.100 0.027 0.000 0.843 21 P CB -0.688 31.024 31.700 0.021 0.000 0.787 22 G N 0.539 109.354 108.800 0.025 0.000 2.418 22 G HA2 -0.236 3.744 3.960 0.035 0.000 0.217 22 G HA3 -0.236 3.744 3.960 0.035 0.000 0.217 22 G C 1.521 176.438 174.900 0.029 0.000 1.158 22 G CA 0.641 45.756 45.100 0.026 0.000 0.771 22 G HN 0.318 nan 8.290 nan 0.000 0.545 23 E N 0.269 120.482 120.200 0.023 0.000 2.031 23 E HA -0.056 4.315 4.350 0.035 0.000 0.193 23 E C 2.591 179.205 176.600 0.023 0.000 0.994 23 E CA 0.670 57.080 56.400 0.016 0.000 0.800 23 E CB -0.300 29.404 29.700 0.006 0.000 0.752 23 E HN 0.363 nan 8.360 nan 0.000 0.447 24 L N 1.115 122.355 121.223 0.028 0.000 2.079 24 L HA -0.231 4.130 4.340 0.035 0.000 0.210 24 L C 2.103 178.998 176.870 0.042 0.000 1.081 24 L CA 1.253 56.113 54.840 0.033 0.000 0.752 24 L CB -0.464 41.616 42.059 0.034 0.000 0.896 24 L HN 0.102 nan 8.230 nan 0.000 0.433 25 D N -0.340 120.085 120.400 0.042 0.000 2.182 25 D HA -0.156 4.505 4.640 0.035 0.000 0.201 25 D C 2.331 178.674 176.300 0.072 0.000 0.986 25 D CA 1.048 55.076 54.000 0.048 0.000 0.847 25 D CB 0.157 40.981 40.800 0.040 0.000 0.942 25 D HN 0.209 nan 8.370 nan 0.000 0.467 26 R N 0.101 120.649 120.500 0.081 0.000 2.052 26 R HA 0.036 4.397 4.340 0.035 0.000 0.226 26 R C 2.584 178.992 176.300 0.180 0.000 1.145 26 R CA 1.234 57.418 56.100 0.139 0.000 0.952 26 R CB -0.594 29.766 30.300 0.100 0.000 0.847 26 R HN 0.337 nan 8.270 nan 0.000 0.431 27 I N -0.327 120.297 120.570 0.089 0.000 2.530 27 I HA -0.200 3.991 4.170 0.035 0.000 0.257 27 I C 2.247 178.438 176.117 0.123 0.000 1.179 27 I CA 1.515 62.864 61.300 0.083 0.000 1.440 27 I CB -0.307 37.704 38.000 0.018 0.000 1.087 27 I HN 0.090 nan 8.210 nan 0.000 0.440 28 K N 1.642 122.102 120.400 0.100 0.000 2.007 28 K HA -0.101 4.239 4.320 0.035 0.000 0.206 28 K C 1.777 178.431 176.600 0.089 0.000 1.047 28 K CA 1.337 57.672 56.287 0.079 0.000 0.937 28 K CB -0.058 32.475 32.500 0.055 0.000 0.718 28 K HN 0.314 nan 8.250 nan 0.000 0.438 29 N N -0.159 118.601 118.700 0.099 0.000 2.521 29 N HA -0.060 4.700 4.740 0.035 0.000 0.188 29 N C 0.859 176.391 175.510 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 38.684 38.487 0.034 0.000 0.975 29 N HN 0.153 nan 8.380 nan 0.000 0.451 30 F N -0.230 119.726 119.950 0.010 0.000 2.505 30 F HA 0.093 4.641 4.527 0.034 0.000 0.289 30 F C 2.013 177.818 175.800 0.009 0.000 1.101 30 F CA 0.212 58.219 58.000 0.011 0.000 1.446 30 F CB 0.316 39.323 39.000 0.011 0.000 1.123 30 F HN -0.201 nan 8.300 nan 0.000 0.564 31 V N -0.475 119.551 119.914 0.187 0.000 3.041 31 V HA -0.170 3.971 4.120 0.035 0.000 0.260 31 V C 2.160 178.287 176.094 0.055 0.000 1.105 31 V CA 1.717 64.083 62.300 0.110 0.000 1.125 31 V CB -0.782 31.089 31.823 0.080 0.000 0.730 31 V HN 0.445 nan 8.190 nan 0.000 0.479 32 S N -1.779 113.940 115.700 0.033 0.000 2.527 32 S HA -0.092 4.399 4.470 0.035 0.000 0.222 32 S C 1.770 176.356 174.600 -0.024 0.000 0.985 32 S CA 1.181 59.382 58.200 0.002 0.000 0.921 32 S CB -0.034 63.164 63.200 -0.004 0.000 0.772 32 S HN 0.458 nan 8.310 nan 0.000 0.529 33 T N 0.603 115.128 114.554 -0.049 0.000 3.060 33 T HA 0.324 4.695 4.350 0.035 0.000 0.249 33 T C 1.669 176.347 174.700 -0.036 0.000 1.079 33 T CA 0.664 62.713 62.100 -0.084 0.000 1.013 33 T CB -0.678 68.061 68.868 -0.215 0.000 0.975 33 T HN 0.546 nan 8.240 nan 0.000 0.518 34 G N 1.280 110.081 108.800 0.003 0.000 2.545 34 G HA2 -0.283 3.698 3.960 0.035 0.000 0.217 34 G HA3 -0.283 3.698 3.960 0.035 0.000 0.217 34 G C 1.239 176.144 174.900 0.009 0.000 1.218 34 G CA 1.255 46.368 45.100 0.021 0.000 0.787 34 G HN 0.608 nan 8.290 nan 0.000 0.571 35 E N 0.308 120.511 120.200 0.005 0.000 2.136 35 E HA -0.345 4.026 4.350 0.035 0.000 0.208 35 E C 2.442 179.042 176.600 0.000 0.000 1.035 35 E CA 1.886 58.287 56.400 0.003 0.000 0.838 35 E CB -0.204 29.496 29.700 0.001 0.000 0.748 35 E HN 0.521 nan 8.360 nan 0.000 0.459 36 R N 0.365 120.861 120.500 -0.006 0.000 2.075 36 R HA -0.176 4.185 4.340 0.035 0.000 0.230 36 R C 2.516 178.813 176.300 -0.005 0.000 1.140 36 R CA 1.912 58.008 56.100 -0.007 0.000 0.928 36 R CB -0.344 29.947 30.300 -0.015 0.000 0.834 36 R HN 0.096 nan 8.270 nan 0.000 0.429 37 R N 0.516 121.011 120.500 -0.007 0.000 2.159 37 R HA -0.213 4.148 4.340 0.035 0.000 0.249 37 R C 2.494 178.789 176.300 -0.008 0.000 1.136 37 R CA 2.337 58.432 56.100 -0.009 0.000 0.951 37 R CB -0.944 29.358 30.300 0.003 0.000 0.876 37 R HN 0.344 nan 8.270 nan 0.000 0.440 38 L N 0.180 121.403 121.223 0.001 0.000 2.131 38 L HA -0.167 4.194 4.340 0.035 0.000 0.210 38 L C 2.894 179.766 176.870 0.005 0.000 1.092 38 L CA 1.238 56.080 54.840 0.004 0.000 0.759 38 L CB -0.497 41.566 42.059 0.008 0.000 0.903 38 L HN 0.250 nan 8.230 nan 0.000 0.435 39 R N 0.939 121.441 120.500 0.004 0.000 2.073 39 R HA -0.175 4.186 4.340 0.035 0.000 0.234 39 R C 2.309 178.614 176.300 0.008 0.000 1.134 39 R CA 1.609 57.712 56.100 0.006 0.000 0.952 39 R CB -0.246 30.056 30.300 0.005 0.000 0.850 39 R HN 0.307 nan 8.270 nan 0.000 0.433 40 I N 0.771 121.345 120.570 0.006 0.000 2.179 40 I HA -0.262 3.929 4.170 0.035 0.000 0.242 40 I C 2.623 178.747 176.117 0.011 0.000 1.088 40 I CA 1.371 62.679 61.300 0.012 0.000 1.357 40 I CB -0.460 37.545 38.000 0.009 0.000 1.051 40 I HN 0.312 nan 8.210 nan 0.000 0.409 41 A N 0.121 122.939 122.820 -0.003 0.000 1.902 41 A HA -0.294 4.046 4.320 0.035 0.000 0.217 41 A C 2.228 179.820 177.584 0.012 0.000 1.181 41 A CA 1.953 53.988 52.037 -0.003 0.000 0.623 41 A CB -0.668 18.330 19.000 -0.004 0.000 0.818 41 A HN 0.410 nan 8.150 nan 0.000 0.443 42 Q N -0.643 119.165 119.800 0.014 0.000 2.096 42 Q HA -0.150 4.211 4.340 0.035 0.000 0.204 42 Q C 2.135 178.145 176.000 0.018 0.000 0.982 42 Q CA 2.594 58.407 55.803 0.016 0.000 0.850 42 Q CB -0.948 27.798 28.738 0.014 0.000 0.901 42 Q HN 0.552 nan 8.270 nan 0.000 0.422 43 T N -0.540 114.025 114.554 0.018 0.000 2.821 43 T HA -0.039 4.332 4.350 0.035 0.000 0.267 43 T C 1.574 176.290 174.700 0.027 0.000 1.046 43 T CA 1.189 63.301 62.100 0.020 0.000 1.139 43 T CB -0.152 68.728 68.868 0.020 0.000 0.871 43 T HN 0.302 nan 8.240 nan 0.000 0.454 44 L N 0.513 121.757 121.223 0.036 0.000 2.093 44 L HA -0.013 4.348 4.340 0.035 0.000 0.208 44 L C 2.916 179.809 176.870 0.038 0.000 1.085 44 L CA 1.680 56.550 54.840 0.051 0.000 0.755 44 L CB -1.006 41.100 42.059 0.078 0.000 0.904 44 L HN 0.329 nan 8.230 nan 0.000 0.435 45 T N -1.011 113.559 114.554 0.026 0.000 3.113 45 T HA -0.095 4.276 4.350 0.035 0.000 0.263 45 T C 1.450 176.162 174.700 0.020 0.000 1.143 45 T CA 0.948 63.061 62.100 0.021 0.000 1.090 45 T CB -0.040 68.839 68.868 0.019 0.000 0.922 45 T HN 0.401 nan 8.240 nan 0.000 0.521 46 E N 0.247 120.459 120.200 0.020 0.000 2.364 46 E HA 0.125 4.496 4.350 0.035 0.000 0.196 46 E C 1.165 177.774 176.600 0.015 0.000 0.990 46 E CA 0.164 56.573 56.400 0.016 0.000 0.886 46 E CB 0.276 29.985 29.700 0.014 0.000 0.866 46 E HN 0.439 nan 8.360 nan 0.000 0.493 47 N N 1.120 119.831 118.700 0.018 0.000 2.187 47 N HA 0.023 4.783 4.740 0.035 0.000 0.212 47 N C 1.319 176.840 175.510 0.019 0.000 1.152 47 N CA 0.029 53.088 53.050 0.015 0.000 0.872 47 N CB 0.420 38.914 38.487 0.013 0.000 1.025 47 N HN 0.196 nan 8.380 nan 0.000 0.514 48 R N 1.189 121.704 120.500 0.025 0.000 2.133 48 R HA -0.100 4.260 4.340 0.035 0.000 0.247 48 R C 1.465 177.778 176.300 0.022 0.000 1.151 48 R CA 1.179 57.298 56.100 0.030 0.000 0.971 48 R CB -0.296 30.021 30.300 0.028 0.000 0.866 48 R HN 0.080 nan 8.270 nan 0.000 0.447 49 E N 0.975 121.184 120.200 0.014 0.000 2.023 49 E HA -0.180 4.191 4.350 0.035 0.000 0.196 49 E C 2.224 178.825 176.600 0.002 0.000 1.003 49 E CA 1.710 58.115 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 0.095 120.595 120.500 0.000 0.000 2.057 50 R HA -0.007 4.354 4.340 0.035 0.000 0.229 50 R C 2.667 178.960 176.300 -0.013 0.000 1.136 50 R CA 0.974 57.069 56.100 -0.007 0.000 0.952 50 R CB -0.531 29.765 30.300 -0.007 0.000 0.848 50 R HN 0.192 nan 8.270 nan 0.000 0.430 51 I N 1.049 121.616 120.570 -0.005 0.000 2.290 51 I HA -0.319 3.872 4.170 0.035 0.000 0.253 51 I C 2.154 178.263 176.117 -0.013 0.000 1.112 51 I CA 1.340 62.635 61.300 -0.009 0.000 1.377 51 I CB -0.278 37.731 38.000 0.015 0.000 1.060 51 I HN 0.015 nan 8.210 nan 0.000 0.428 52 V N 0.181 120.092 119.914 -0.005 0.000 2.535 52 V HA -0.189 3.952 4.120 0.035 0.000 0.246 52 V C 2.404 178.466 176.094 -0.054 0.000 1.045 52 V CA 1.459 63.750 62.300 -0.015 0.000 1.058 52 V CB -0.513 31.311 31.823 0.002 0.000 0.689 52 V HN 0.356 nan 8.190 nan 0.000 0.461 53 K N 0.798 121.171 120.400 -0.046 0.000 1.973 53 K HA -0.258 4.083 4.320 0.035 0.000 0.212 53 K C 2.393 178.942 176.600 -0.086 0.000 1.047 53 K CA 2.155 58.407 56.287 -0.060 0.000 0.937 53 K CB -0.250 32.231 32.500 -0.032 0.000 0.721 53 K HN 0.675 nan 8.250 nan 0.000 0.440 54 Q N -0.224 119.537 119.800 -0.065 0.000 2.124 54 Q HA -0.118 4.243 4.340 0.035 0.000 0.202 54 Q C 1.966 177.907 176.000 -0.098 0.000 0.977 54 Q CA 1.429 57.191 55.803 -0.070 0.000 0.850 54 Q CB -0.390 28.319 28.738 -0.048 0.000 0.901 54 Q HN 0.331 nan 8.270 nan 0.000 0.429 55 A N 1.639 124.401 122.820 -0.097 0.000 2.019 55 A HA -0.059 4.282 4.320 0.035 0.000 0.219 55 A C 2.338 179.815 177.584 -0.178 0.000 1.164 55 A CA 1.469 53.441 52.037 -0.109 0.000 0.644 55 A CB -1.121 17.831 19.000 -0.081 0.000 0.805 55 A HN 0.580 nan 8.150 nan 0.000 0.449 56 G N -0.324 108.338 108.800 -0.231 0.000 2.403 56 G HA2 -0.157 3.824 3.960 0.035 0.000 0.216 56 G HA3 -0.157 3.824 3.960 0.035 0.000 0.216 56 G C 1.131 175.654 174.900 -0.629 0.000 1.154 56 G CA 1.054 45.877 45.100 -0.461 0.000 0.784 56 G HN 0.490 nan 8.290 nan 0.000 0.538 57 D N 0.679 120.893 120.400 -0.310 0.000 2.091 57 D HA -0.089 4.571 4.640 0.035 0.000 0.199 57 D C 2.580 178.814 176.300 -0.110 0.000 0.980 57 D CA 0.819 54.719 54.000 -0.166 0.000 0.831 57 D CB -0.455 40.310 40.800 -0.059 0.000 0.987 57 D HN 0.323 nan 8.370 nan 0.000 0.460 58 Q N 0.024 119.763 119.800 -0.101 0.000 2.217 58 Q HA -0.195 4.166 4.340 0.035 0.000 0.209 58 Q C 2.178 178.152 176.000 -0.043 0.000 0.988 58 Q CA 0.922 56.690 55.803 -0.059 0.000 0.878 58 Q CB -0.122 28.577 28.738 -0.065 0.000 0.909 58 Q HN 0.198 nan 8.270 nan 0.000 0.424 59 L N -0.803 120.360 121.223 -0.100 0.000 2.068 59 L HA -0.021 4.340 4.340 0.035 0.000 0.204 59 L C 1.747 178.716 176.870 0.165 0.000 1.076 59 L CA 1.462 56.290 54.840 -0.020 0.000 0.753 59 L CB -0.382 41.624 42.059 -0.088 0.000 0.910 59 L HN 0.173 nan 8.230 nan 0.000 0.439 60 F N -0.548 119.409 119.950 0.012 0.000 2.408 60 F HA -0.202 4.360 4.527 0.058 0.000 0.300 60 F C 2.532 178.339 175.800 0.012 0.000 1.090 60 F CA 0.719 58.728 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 0.396 nan 8.300 nan 0.000 0.549 61 Q N 1.269 121.178 119.800 0.182 0.000 2.089 61 Q HA -0.126 4.234 4.340 0.035 0.000 0.195 61 Q C 1.936 177.980 176.000 0.074 0.000 0.963 61 Q CA 0.882 56.746 55.803 0.102 0.000 0.834 61 Q CB 0.089 28.863 28.738 0.060 0.000 0.906 61 Q HN 0.338 nan 8.270 nan 0.000 0.452 62 K N -0.278 120.161 120.400 0.066 0.000 2.211 62 K HA -0.011 4.329 4.320 0.035 0.000 0.203 62 K C 0.539 177.168 176.600 0.048 0.000 1.050 62 K CA 0.600 56.913 56.287 0.044 0.000 0.945 62 K CB 0.321 32.838 32.500 0.029 0.000 0.732 62 K HN -0.046 nan 8.250 nan 0.000 0.451 63 R N 0.566 121.113 120.500 0.079 0.000 2.738 63 R HA 0.127 4.488 4.340 0.035 0.000 0.280 63 R C -2.298 174.036 176.300 0.056 0.000 1.456 63 R CA -1.275 54.863 56.100 0.063 0.000 1.612 63 R CB 0.821 31.165 30.300 0.073 0.000 1.286 63 R HN 0.060 nan 8.270 nan 0.000 0.660 64 P HA -0.152 nan 4.420 nan 0.000 0.223 64 P C -0.116 177.160 177.300 -0.041 0.000 1.144 64 P CA 1.151 64.254 63.100 0.004 0.000 0.783 64 P CB 0.326 32.032 31.700 0.011 0.000 0.771 65 D N -0.227 120.151 120.400 -0.036 0.000 2.219 65 D HA -0.097 4.563 4.640 0.035 0.000 0.205 65 D C 1.946 178.195 176.300 -0.085 0.000 0.970 65 D CA 0.465 54.427 54.000 -0.063 0.000 0.851 65 D CB -0.828 39.945 40.800 -0.044 0.000 0.943 65 D HN 0.030 nan 8.370 nan 0.000 0.488 66 V N 0.794 120.668 119.914 -0.066 0.000 2.407 66 V HA -0.155 3.986 4.120 0.035 0.000 0.248 66 V C 2.020 178.009 176.094 -0.175 0.000 1.055 66 V CA 1.573 63.823 62.300 -0.082 0.000 1.049 66 V CB -0.255 31.559 31.823 -0.015 0.000 0.662 66 V HN 0.362 nan 8.190 nan 0.000 0.455 67 V N -3.524 116.243 119.914 -0.245 0.000 3.271 67 V HA 0.428 4.569 4.120 0.035 0.000 0.327 67 V C 0.478 176.557 176.094 -0.026 0.000 1.389 67 V CA -0.105 62.029 62.300 -0.276 0.000 1.156 67 V CB -0.110 31.339 31.823 -0.623 0.000 1.103 67 V HN 0.312 nan 8.190 nan 0.000 0.453 68 S N 1.371 117.007 115.700 -0.106 0.000 2.801 68 S HA 0.618 5.109 4.470 0.035 0.000 0.312 68 S C -2.869 171.230 174.600 -0.836 0.000 1.112 68 S CA -1.109 57.000 58.200 -0.151 0.000 0.943 68 S CB 1.680 64.815 63.200 -0.109 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 -0.602 0.000 1.193 69 P CA 1.034 63.521 63.100 -1.021 0.000 0.763 69 P CB 0.043 31.539 31.700 -0.339 0.000 0.810 70 G N 1.883 110.356 108.800 -0.546 0.000 2.176 70 G HA2 -0.153 3.827 3.960 0.035 0.000 0.253 70 G HA3 -0.153 3.827 3.960 0.035 0.000 0.253 70 G C 0.420 175.203 174.900 -0.194 0.000 0.979 70 G CA -0.102 44.839 45.100 -0.264 0.000 0.641 70 G HN 0.918 nan 8.290 nan 0.000 0.530 71 G N -0.616 108.038 108.800 -0.243 0.000 2.441 71 G HA2 0.568 4.549 3.960 0.035 0.000 0.334 71 G HA3 0.568 4.549 3.960 0.035 0.000 0.334 71 G C 0.106 174.965 174.900 -0.067 0.000 1.161 71 G CA 0.109 45.132 45.100 -0.128 0.000 0.935 71 G HN 0.444 nan 8.290 nan 0.000 0.488 76 Y N 1.333 121.584 120.300 -0.081 0.000 2.373 76 Y HA 0.602 5.139 4.550 -0.023 0.000 0.336 76 Y C 0.364 176.229 175.900 -0.057 0.000 0.979 76 Y CA 0.108 58.157 58.100 -0.084 0.000 1.080 76 Y CB 1.761 40.184 38.460 -0.062 0.000 1.190 76 Y HN 2.313 nan 8.280 nan 0.000 0.446 77 G N 5.157 113.709 108.800 -0.412 0.000 2.731 77 G HA2 -0.191 3.790 3.960 0.035 0.000 0.686 77 G HA3 -0.191 3.790 3.960 0.035 0.000 0.686 77 G C 0.613 175.424 174.900 -0.148 0.000 1.395 77 G CA -0.174 44.716 45.100 -0.351 0.000 0.870 77 G HN 0.783 nan 8.290 nan 0.000 0.591 78 E N 0.647 120.783 120.200 -0.106 0.000 2.233 78 E HA -0.222 4.148 4.350 0.035 0.000 0.199 78 E C 1.704 178.287 176.600 -0.029 0.000 1.004 78 E CA 1.749 58.123 56.400 -0.044 0.000 0.819 78 E CB -0.137 29.543 29.700 -0.033 0.000 0.738 78 E HN 0.675 nan 8.360 nan 0.000 0.478 79 E N 0.807 120.979 120.200 -0.047 0.000 2.013 79 E HA -0.152 4.218 4.350 0.035 0.000 0.202 79 E C 2.123 178.720 176.600 -0.006 0.000 1.018 79 E CA 1.377 57.761 56.400 -0.027 0.000 0.834 79 E CB -0.244 29.435 29.700 -0.035 0.000 0.770 79 E HN 0.316 nan 8.360 nan 0.000 0.459 80 M N 0.046 119.647 119.600 0.001 0.000 2.132 80 M HA -0.086 4.415 4.480 0.035 0.000 0.263 80 M C 2.438 178.764 176.300 0.043 0.000 1.065 80 M CA 1.246 56.563 55.300 0.028 0.000 1.122 80 M CB -1.500 31.131 32.600 0.052 0.000 1.365 80 M HN 0.114 nan 8.290 nan 0.000 0.411 81 T N 1.001 115.575 114.554 0.034 0.000 2.759 81 T HA -0.082 4.289 4.350 0.035 0.000 0.269 81 T C 1.801 176.576 174.700 0.125 0.000 1.042 81 T CA 1.778 63.929 62.100 0.085 0.000 1.140 81 T CB -0.104 68.792 68.868 0.046 0.000 0.864 81 T HN 0.428 nan 8.240 nan 0.000 0.455 82 A N 0.642 123.502 122.820 0.066 0.000 1.940 82 A HA -0.118 4.223 4.320 0.035 0.000 0.219 82 A C 2.644 180.242 177.584 0.024 0.000 1.176 82 A CA 2.727 54.791 52.037 0.045 0.000 0.631 82 A CB -1.405 17.605 19.000 0.017 0.000 0.814 82 A HN 0.708 nan 8.150 nan 0.000 0.446 83 T N -3.119 111.446 114.554 0.018 0.000 2.896 83 T HA -0.171 4.200 4.350 0.035 0.000 0.263 83 T C 1.988 176.693 174.700 0.008 0.000 1.050 83 T CA 1.647 63.737 62.100 -0.017 0.000 1.140 83 T CB -1.147 67.713 68.868 -0.014 0.000 0.877 83 T HN 0.599 nan 8.240 nan 0.000 0.457 84 C N 1.166 120.517 119.300 0.085 0.000 2.413 84 C HA 0.025 4.505 4.460 0.035 0.000 0.276 84 C C 2.653 177.712 174.990 0.115 0.000 1.236 84 C CA 0.903 60.010 59.018 0.148 0.000 1.735 84 C CB -1.709 26.184 27.740 0.255 0.000 2.031 84 C HN 0.682 nan 8.230 nan 0.000 0.474 85 L N 0.619 121.901 121.223 0.098 0.000 2.012 85 L HA -0.156 4.205 4.340 0.035 0.000 0.210 85 L C 3.013 179.869 176.870 -0.024 0.000 1.073 85 L CA 2.141 57.001 54.840 0.034 0.000 0.748 85 L CB -1.006 41.068 42.059 0.024 0.000 0.891 85 L HN 0.446 nan 8.230 nan 0.000 0.431 86 R N 0.651 121.102 120.500 -0.082 0.000 2.133 86 R HA -0.268 4.093 4.340 0.035 0.000 0.245 86 R C 1.838 177.918 176.300 -0.367 0.000 1.137 86 R CA 2.566 58.523 56.100 -0.239 0.000 0.947 86 R CB -0.367 29.756 30.300 -0.294 0.000 0.865 86 R HN 0.296 nan 8.270 nan 0.000 0.437 87 D N 0.146 120.411 120.400 -0.225 0.000 2.158 87 D HA -0.165 4.496 4.640 0.035 0.000 0.197 87 D C 1.870 178.244 176.300 0.124 0.000 0.995 87 D CA 1.225 55.183 54.000 -0.069 0.000 0.846 87 D CB -0.049 40.853 40.800 0.169 0.000 0.941 87 D HN 0.288 nan 8.370 nan 0.000 0.456 88 L N 0.154 121.452 121.223 0.125 0.000 2.156 88 L HA -0.100 4.261 4.340 0.035 0.000 0.208 88 L C 2.093 179.060 176.870 0.161 0.000 1.095 88 L CA 0.980 55.935 54.840 0.192 0.000 0.770 88 L CB -0.224 41.900 42.059 0.108 0.000 0.914 88 L HN 0.120 nan 8.230 nan 0.000 0.439 89 D N -0.506 119.934 120.400 0.066 0.000 2.183 89 D HA -0.213 4.447 4.640 0.035 0.000 0.203 89 D C 2.067 178.442 176.300 0.126 0.000 0.969 89 D CA 0.913 54.954 54.000 0.068 0.000 0.842 89 D CB 0.059 40.869 40.800 0.017 0.000 0.957 89 D HN 0.403 nan 8.370 nan 0.000 0.484 90 Y N -0.296 119.970 120.300 -0.058 0.000 2.097 90 Y HA -0.299 4.273 4.550 0.037 0.000 0.282 90 Y C 2.400 178.164 175.900 -0.227 0.000 1.152 90 Y CA 1.140 59.130 58.100 -0.183 0.000 1.136 90 Y CB -0.237 38.047 38.460 -0.293 0.000 0.975 90 Y HN 0.044 nan 8.280 nan 0.000 0.498 91 Y N -0.513 119.891 120.300 0.174 0.000 2.293 91 Y HA -0.273 4.297 4.550 0.033 0.000 0.291 91 Y C 2.484 178.368 175.900 -0.027 0.000 1.137 91 Y CA 0.691 58.830 58.100 0.064 0.000 1.202 91 Y CB -0.244 38.275 38.460 0.098 0.000 0.990 91 Y HN 0.183 nan 8.280 nan 0.000 0.537 92 L N 0.137 121.445 121.223 0.142 0.000 2.017 92 L HA -0.273 4.088 4.340 0.035 0.000 0.208 92 L C 2.736 179.550 176.870 -0.095 0.000 1.073 92 L CA 1.475 56.353 54.840 0.064 0.000 0.745 92 L CB -0.339 41.785 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 -0.199 4.161 4.340 0.035 0.000 0.242 93 R C 2.192 178.043 176.300 -0.749 0.000 1.142 93 R CA 1.490 57.360 56.100 -0.383 0.000 0.960 93 R CB -0.228 29.877 30.300 -0.325 0.000 0.858 93 R HN 0.424 nan 8.270 nan 0.000 0.439 94 L N 0.213 121.150 121.223 -0.476 0.000 2.291 94 L HA -0.091 4.270 4.340 0.035 0.000 0.214 94 L C 2.291 179.042 176.870 -0.198 0.000 1.120 94 L CA 0.480 55.105 54.840 -0.359 0.000 0.799 94 L CB -0.176 41.849 42.059 -0.057 0.000 0.925 94 L HN 0.104 nan 8.230 nan 0.000 0.446 95 V N 0.018 119.793 119.914 -0.233 0.000 2.323 95 V HA -0.247 3.894 4.120 0.035 0.000 0.244 95 V C 2.815 178.749 176.094 -0.267 0.000 1.041 95 V CA 2.286 64.413 62.300 -0.288 0.000 1.025 95 V CB -0.728 30.743 31.823 -0.588 0.000 0.656 95 V HN 0.639 nan 8.190 nan 0.000 0.451 96 T N -1.807 112.610 114.554 -0.228 0.000 2.803 96 T HA -0.267 4.104 4.350 0.035 0.000 0.269 96 T C 1.761 176.448 174.700 -0.023 0.000 1.052 96 T CA 1.700 63.719 62.100 -0.134 0.000 1.136 96 T CB -0.622 68.197 68.868 -0.081 0.000 0.864 96 T HN 0.575 nan 8.240 nan 0.000 0.467 97 Y N 1.415 121.649 120.300 -0.110 0.000 2.089 97 Y HA 0.013 4.585 4.550 0.036 0.000 0.282 97 Y C 3.215 179.047 175.900 -0.113 0.000 1.139 97 Y CA 0.327 58.375 58.100 -0.086 0.000 1.123 97 Y CB -0.822 37.607 38.460 -0.052 0.000 0.980 97 Y HN 0.397 nan 8.280 nan 0.000 0.493 98 G N 0.597 109.429 108.800 0.054 0.000 2.469 98 G HA2 -0.277 3.704 3.960 0.035 0.000 0.219 98 G HA3 -0.277 3.704 3.960 0.035 0.000 0.219 98 G C 1.556 176.274 174.900 -0.303 0.000 1.150 98 G CA 1.299 46.404 45.100 0.009 0.000 0.763 98 G HN 0.351 nan 8.290 nan 0.000 0.561 99 I N 0.171 120.330 120.570 -0.685 0.000 2.099 99 I HA -0.190 4.001 4.170 0.035 0.000 0.239 99 I C 2.806 178.797 176.117 -0.210 0.000 1.066 99 I CA 0.808 61.692 61.300 -0.693 0.000 1.324 99 I CB -0.454 37.246 38.000 -0.500 0.000 1.037 99 I HN 0.035 nan 8.210 nan 0.000 0.401 100 V N 1.058 120.912 119.914 -0.100 0.000 2.392 100 V HA -0.316 3.825 4.120 0.035 0.000 0.249 100 V C 2.576 178.684 176.094 0.024 0.000 1.059 100 V CA 2.069 64.361 62.300 -0.014 0.000 1.051 100 V CB -0.880 30.949 31.823 0.010 0.000 0.658 100 V HN 0.529 nan 8.190 nan 0.000 0.455 101 A N -0.897 121.936 122.820 0.021 0.000 1.970 101 A HA 0.283 4.624 4.320 0.035 0.000 0.216 101 A C 2.127 179.773 177.584 0.102 0.000 1.170 101 A CA 1.340 53.400 52.037 0.038 0.000 0.645 101 A CB -0.543 18.468 19.000 0.019 0.000 0.816 101 A HN 1.290 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 3.763 3.960 0.035 0.000 0.248 102 G HA3 -0.217 3.763 3.960 0.035 0.000 0.248 102 G C -0.182 174.881 174.900 0.271 0.000 0.991 102 G CA 0.660 46.011 45.100 0.418 0.000 0.689 102 G HN 0.639 nan 8.290 nan 0.000 0.522 103 D N -2.505 118.012 120.400 0.194 0.000 2.531 103 D HA 0.673 5.334 4.640 0.035 0.000 0.244 103 D C 0.963 177.342 176.300 0.131 0.000 1.090 103 D CA -0.199 53.845 54.000 0.074 0.000 0.989 103 D CB 1.945 42.731 40.800 -0.023 0.000 1.433 103 D HN 0.073 nan 8.370 nan 0.000 0.492 104 V N 0.295 120.173 119.914 -0.060 0.000 3.645 104 V HA -0.011 4.130 4.120 0.035 0.000 0.275 104 V C 2.156 178.213 176.094 -0.062 0.000 1.356 104 V CA 1.096 63.316 62.300 -0.132 0.000 1.051 104 V CB 0.030 31.469 31.823 -0.641 0.000 0.828 104 V HN 0.843 nan 8.190 nan 0.000 0.441 105 T N 0.102 114.627 114.554 -0.049 0.000 2.597 105 T HA -0.196 4.175 4.350 0.035 0.000 0.267 105 T C 0.276 175.001 174.700 0.041 0.000 1.053 105 T CA 2.012 64.109 62.100 -0.004 0.000 1.165 105 T CB -2.157 66.700 68.868 -0.018 0.000 0.863 105 T HN 0.456 nan 8.240 nan 0.000 0.427 106 P HA -0.123 nan 4.420 nan 0.000 0.218 106 P C 1.768 179.146 177.300 0.129 0.000 1.152 106 P CA 1.384 64.531 63.100 0.078 0.000 0.857 106 P CB -0.327 31.426 31.700 0.088 0.000 0.787 107 I N -0.116 120.543 120.570 0.148 0.000 2.202 107 I HA -0.203 3.988 4.170 0.035 0.000 0.242 107 I C 2.681 178.912 176.117 0.190 0.000 1.091 107 I CA 1.462 62.873 61.300 0.186 0.000 1.368 107 I CB -0.820 37.310 38.000 0.216 0.000 1.058 107 I HN -0.025 nan 8.210 nan 0.000 0.410 108 E N 1.095 121.402 120.200 0.178 0.000 2.021 108 E HA -0.276 4.095 4.350 0.035 0.000 0.200 108 E C 2.095 178.770 176.600 0.125 0.000 1.015 108 E CA 1.801 58.308 56.400 0.177 0.000 0.824 108 E CB -0.194 29.600 29.700 0.157 0.000 0.762 108 E HN 0.533 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 -0.161 4.210 4.350 0.035 0.000 0.193 109 E C 2.149 178.781 176.600 0.054 0.000 0.988 109 E CA 0.866 57.302 56.400 0.059 0.000 0.804 109 E CB -0.064 29.656 29.700 0.034 0.000 0.745 109 E HN 0.339 nan 8.360 nan 0.000 0.458 110 I N -0.432 120.178 120.570 0.067 0.000 2.480 110 I HA -0.014 4.177 4.170 0.035 0.000 0.251 110 I C 1.633 177.768 176.117 0.030 0.000 1.124 110 I CA 0.914 62.237 61.300 0.039 0.000 1.444 110 I CB 0.248 38.282 38.000 0.057 0.000 1.098 110 I HN 0.068 nan 8.210 nan 0.000 0.428 111 G N -0.165 108.696 108.800 0.102 0.000 5.084 111 G HA2 0.458 4.439 3.960 0.035 0.000 0.241 111 G HA3 0.458 4.439 3.960 0.035 0.000 0.241 111 G C 0.331 175.412 174.900 0.301 0.000 0.918 111 G CA -0.167 45.028 45.100 0.159 0.000 0.754 111 G HN 0.131 nan 8.290 nan 0.000 0.478 112 L N -0.592 120.757 121.223 0.210 0.000 3.066 112 L HA 0.186 4.547 4.340 0.035 0.000 0.272 112 L C 0.781 177.729 176.870 0.130 0.000 1.101 112 L CA 0.179 55.132 54.840 0.187 0.000 1.022 112 L CB 1.007 43.174 42.059 0.181 0.000 1.600 112 L HN -0.018 nan 8.230 nan 0.000 0.559 113 V N 2.542 122.522 119.914 0.111 0.000 2.220 113 V HA 0.224 4.365 4.120 0.035 0.000 0.236 113 V C 1.114 177.254 176.094 0.077 0.000 1.314 113 V CA 1.175 63.523 62.300 0.081 0.000 1.349 113 V CB -0.991 30.871 31.823 0.065 0.000 1.428 113 V HN 0.627 nan 8.190 nan 0.000 0.495 114 G N 2.846 111.695 108.800 0.083 0.000 2.167 114 G HA2 -0.202 3.779 3.960 0.035 0.000 0.194 114 G HA3 -0.202 3.779 3.960 0.035 0.000 0.194 114 G C 0.305 175.277 174.900 0.120 0.000 1.027 114 G CA -0.101 45.048 45.100 0.082 0.000 0.717 114 G HN 0.526 nan 8.290 nan 0.000 0.501 115 V N 0.249 120.262 119.914 0.164 0.000 2.287 115 V HA -0.233 3.908 4.120 0.035 0.000 0.248 115 V C 2.914 179.200 176.094 0.321 0.000 1.053 115 V CA 2.607 65.078 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 0.140 120.753 120.500 0.189 0.000 2.083 116 R HA -0.151 4.209 4.340 0.035 0.000 0.237 116 R C 2.444 178.829 176.300 0.142 0.000 1.137 116 R CA 1.681 57.871 56.100 0.151 0.000 0.951 116 R CB -0.430 29.914 30.300 0.073 0.000 0.851 116 R HN 0.617 nan 8.270 nan 0.000 0.434 117 E N 0.815 121.077 120.200 0.103 0.000 2.097 117 E HA -0.276 4.095 4.350 0.035 0.000 0.196 117 E C 1.903 178.548 176.600 0.075 0.000 1.000 117 E CA 1.373 57.818 56.400 0.074 0.000 0.804 117 E CB -0.430 29.302 29.700 0.054 0.000 0.740 117 E HN 0.416 nan 8.360 nan 0.000 0.454 118 M N -0.126 119.523 119.600 0.081 0.000 2.064 118 M HA -0.188 4.313 4.480 0.035 0.000 0.260 118 M C 2.171 178.479 176.300 0.014 0.000 1.073 118 M CA 1.603 56.913 55.300 0.017 0.000 1.124 118 M CB -0.240 32.333 32.600 -0.046 0.000 1.326 118 M HN 0.006 nan 8.290 nan 0.000 0.410 119 Y N 1.064 121.399 120.300 0.058 0.000 2.224 119 Y HA -0.217 4.352 4.550 0.032 0.000 0.289 119 Y C 2.385 178.308 175.900 0.039 0.000 1.146 119 Y CA 1.635 59.768 58.100 0.056 0.000 1.182 119 Y CB -0.634 37.864 38.460 0.063 0.000 0.983 119 Y HN 0.429 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 4.565 4.740 0.035 0.000 0.188 120 N C 2.128 177.683 175.510 0.074 0.000 1.019 120 N CA 1.517 54.631 53.050 0.106 0.000 0.857 120 N CB -0.565 37.968 38.487 0.077 0.000 0.997 120 N HN 0.278 nan 8.380 nan 0.000 0.426 121 S N 0.595 116.331 115.700 0.060 0.000 2.399 121 S HA -0.001 4.490 4.470 0.035 0.000 0.231 121 S C 1.776 176.396 174.600 0.033 0.000 1.022 121 S CA 0.637 58.859 58.200 0.035 0.000 0.983 121 S CB -0.039 63.174 63.200 0.020 0.000 0.803 121 S HN 0.234 nan 8.310 nan 0.000 0.480 122 L N 0.661 121.909 121.223 0.042 0.000 2.567 122 L HA 0.355 4.715 4.340 0.035 0.000 0.225 122 L C 1.692 178.603 176.870 0.067 0.000 1.119 122 L CA 0.425 55.289 54.840 0.041 0.000 0.871 122 L CB -0.298 41.772 42.059 0.018 0.000 1.036 122 L HN 0.484 nan 8.230 nan 0.000 0.459 123 G N 0.546 109.393 108.800 0.079 0.000 2.179 123 G HA2 -0.316 3.664 3.960 0.035 0.000 0.257 123 G HA3 -0.316 3.664 3.960 0.035 0.000 0.257 123 G C 0.419 175.371 174.900 0.087 0.000 1.010 123 G CA 0.619 45.761 45.100 0.070 0.000 0.736 123 G HN 0.347 nan 8.290 nan 0.000 0.513 124 T N 1.216 115.859 114.554 0.148 0.000 2.837 124 T HA 0.620 4.990 4.350 0.035 0.000 0.285 124 T C -1.935 172.824 174.700 0.099 0.000 0.984 124 T CA -1.360 60.837 62.100 0.161 0.000 1.049 124 T CB 1.685 70.738 68.868 0.310 0.000 0.947 124 T HN 0.144 nan 8.240 nan 0.000 0.472 125 P HA 0.111 nan 4.420 nan 0.000 0.266 125 P C 0.912 178.166 177.300 -0.077 0.000 1.215 125 P CA -0.452 62.643 63.100 -0.009 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 4.118 4.170 0.035 0.000 0.245 126 I C -0.300 175.727 176.117 -0.151 0.000 1.104 126 I CA 0.783 61.959 61.300 -0.206 0.000 1.397 126 I CB -2.880 35.021 38.000 -0.165 0.000 1.072 126 I HN 0.323 nan 8.210 nan 0.000 0.417 127 P HA -0.127 nan 4.420 nan 0.000 0.219 127 P C 1.500 178.765 177.300 -0.058 0.000 1.146 127 P CA 1.807 64.865 63.100 -0.070 0.000 0.808 127 P CB 0.170 31.842 31.700 -0.047 0.000 0.779 128 A N 0.013 122.804 122.820 -0.048 0.000 1.929 128 A HA -0.052 4.289 4.320 0.035 0.000 0.216 128 A C 2.455 180.026 177.584 -0.023 0.000 1.176 128 A CA 1.378 53.407 52.037 -0.014 0.000 0.628 128 A CB -1.479 17.529 19.000 0.013 0.000 0.816 128 A HN 0.063 nan 8.150 nan 0.000 0.444 129 V N -0.005 119.859 119.914 -0.083 0.000 2.358 129 V HA -0.228 3.913 4.120 0.035 0.000 0.246 129 V C 3.045 179.076 176.094 -0.104 0.000 1.047 129 V CA 1.784 64.021 62.300 -0.105 0.000 1.035 129 V CB -1.218 30.431 31.823 -0.289 0.000 0.658 129 V HN 0.594 nan 8.190 nan 0.000 0.452 130 A N -0.629 122.117 122.820 -0.123 0.000 1.940 130 A HA -0.234 4.107 4.320 0.035 0.000 0.219 130 A C 2.218 179.767 177.584 -0.059 0.000 1.176 130 A CA 1.752 53.726 52.037 -0.105 0.000 0.631 130 A CB -0.407 18.533 19.000 -0.100 0.000 0.814 130 A HN 0.502 nan 8.150 nan 0.000 0.446 131 E N -0.634 119.542 120.200 -0.041 0.000 2.274 131 E HA -0.082 4.289 4.350 0.035 0.000 0.194 131 E C 2.088 178.676 176.600 -0.020 0.000 0.996 131 E CA 0.862 57.247 56.400 -0.024 0.000 0.840 131 E CB -0.386 29.308 29.700 -0.011 0.000 0.772 131 E HN 0.603 nan 8.360 nan 0.000 0.491 132 G N 0.628 109.420 108.800 -0.013 0.000 2.421 132 G HA2 -0.143 3.838 3.960 0.035 0.000 0.217 132 G HA3 -0.143 3.838 3.960 0.035 0.000 0.217 132 G C 1.658 176.565 174.900 0.011 0.000 1.143 132 G CA 0.077 45.173 45.100 -0.006 0.000 0.784 132 G HN 0.172 nan 8.290 nan 0.000 0.541 133 I N -0.519 120.060 120.570 0.015 0.000 2.584 133 I HA 0.030 4.221 4.170 0.035 0.000 0.255 133 I C 2.936 179.098 176.117 0.074 0.000 1.145 133 I CA 0.235 61.583 61.300 0.079 0.000 1.462 133 I CB -0.072 37.939 38.000 0.018 0.000 1.102 133 I HN 0.053 nan 8.210 nan 0.000 0.433 134 R N 0.974 121.480 120.500 0.010 0.000 2.082 134 R HA -0.168 4.193 4.340 0.035 0.000 0.234 134 R C 2.507 178.759 176.300 -0.080 0.000 1.136 134 R CA 1.796 57.880 56.100 -0.025 0.000 0.935 134 R CB -0.569 29.714 30.300 -0.028 0.000 0.842 134 R HN 0.329 nan 8.270 nan 0.000 0.430 135 A N 1.097 123.878 122.820 -0.066 0.000 1.903 135 A HA -0.285 4.056 4.320 0.035 0.000 0.219 135 A C 2.226 179.734 177.584 -0.127 0.000 1.191 135 A CA 2.072 54.058 52.037 -0.086 0.000 0.638 135 A CB -0.636 18.320 19.000 -0.074 0.000 0.823 135 A HN 0.273 nan 8.150 nan 0.000 0.451 136 M N -0.800 118.733 119.600 -0.112 0.000 2.065 136 M HA -0.218 4.283 4.480 0.035 0.000 0.259 136 M C 2.301 178.328 176.300 -0.455 0.000 1.069 136 M CA 2.274 57.484 55.300 -0.151 0.000 1.110 136 M CB -0.507 32.121 32.600 0.047 0.000 1.328 136 M HN 0.572 nan 8.290 nan 0.000 0.405 137 K N 0.333 120.281 120.400 -0.753 0.000 2.293 137 K HA -0.206 4.135 4.320 0.035 0.000 0.204 137 K C 1.278 177.553 176.600 -0.543 0.000 1.045 137 K CA 1.557 57.142 56.287 -1.170 0.000 0.933 137 K CB -0.082 32.003 32.500 -0.692 0.000 0.736 137 K HN 0.379 nan 8.250 nan 0.000 0.463 138 N N 0.102 118.611 118.700 -0.317 0.000 2.368 138 N HA -0.064 4.696 4.740 0.035 0.000 0.178 138 N C 1.848 177.265 175.510 -0.155 0.000 1.021 138 N CA 1.008 53.945 53.050 -0.188 0.000 0.875 138 N CB -0.081 38.331 38.487 -0.125 0.000 1.020 138 N HN -0.007 nan 8.380 nan 0.000 0.433 139 V N 2.023 121.845 119.914 -0.154 0.000 2.295 139 V HA -0.179 3.962 4.120 0.035 0.000 0.246 139 V C 2.518 178.554 176.094 -0.097 0.000 1.049 139 V CA 1.980 64.218 62.300 -0.104 0.000 1.024 139 V CB -0.995 30.777 31.823 -0.085 0.000 0.648 139 V HN 0.261 nan 8.190 nan 0.000 0.447 140 A N -1.109 121.629 122.820 -0.138 0.000 1.873 140 A HA -0.245 4.096 4.320 0.035 0.000 0.215 140 A C 2.317 179.860 177.584 -0.068 0.000 1.186 140 A CA 2.076 54.065 52.037 -0.081 0.000 0.616 140 A CB -1.190 17.775 19.000 -0.058 0.000 0.823 140 A HN 0.580 nan 8.150 nan 0.000 0.442 141 C N 0.369 119.593 119.300 -0.126 0.000 2.410 141 C HA -0.084 4.397 4.460 0.035 0.000 0.281 141 C C 3.313 178.278 174.990 -0.042 0.000 1.318 141 C CA 1.400 60.377 59.018 -0.069 0.000 1.776 141 C CB -1.325 26.359 27.740 -0.092 0.000 1.942 141 C HN 0.799 nan 8.230 nan 0.000 0.508 142 S N 0.467 116.136 115.700 -0.051 0.000 2.474 142 S HA 0.008 4.498 4.470 0.035 0.000 0.235 142 S C 1.325 175.913 174.600 -0.020 0.000 0.997 142 S CA 1.117 59.297 58.200 -0.034 0.000 0.949 142 S CB -0.533 62.644 63.200 -0.039 0.000 0.766 142 S HN 0.682 nan 8.310 nan 0.000 0.517 143 L N 0.540 121.753 121.223 -0.016 0.000 2.592 143 L HA 0.427 4.788 4.340 0.035 0.000 0.227 143 L C 0.145 177.017 176.870 0.004 0.000 1.127 143 L CA -0.063 54.774 54.840 -0.004 0.000 0.884 143 L CB -0.232 41.828 42.059 0.001 0.000 1.065 143 L HN 0.251 nan 8.230 nan 0.000 0.457 144 L N -1.465 119.761 121.223 0.005 0.000 2.313 144 L HA 0.478 4.839 4.340 0.035 0.000 0.268 144 L C 0.625 177.500 176.870 0.009 0.000 1.010 144 L CA -0.776 54.072 54.840 0.013 0.000 0.814 144 L CB 1.665 43.740 42.059 0.026 0.000 1.304 144 L HN -0.019 nan 8.230 nan 0.000 0.441 145 S N 0.117 115.824 115.700 0.011 0.000 2.608 145 S HA 0.278 4.769 4.470 0.035 0.000 0.261 145 S C 1.203 175.810 174.600 0.010 0.000 1.314 145 S CA -0.110 58.095 58.200 0.008 0.000 0.992 145 S CB 1.184 64.388 63.200 0.008 0.000 0.935 145 S HN 0.740 nan 8.310 nan 0.000 0.564 146 A N 0.684 123.509 122.820 0.007 0.000 1.927 146 A HA -0.173 4.168 4.320 0.035 0.000 0.220 146 A C 2.057 179.649 177.584 0.014 0.000 1.185 146 A CA 2.173 54.215 52.037 0.008 0.000 0.639 146 A CB -1.079 17.924 19.000 0.005 0.000 0.820 146 A HN 0.845 nan 8.150 nan 0.000 0.451 147 E N -0.149 120.059 120.200 0.014 0.000 2.075 147 E HA -0.025 4.346 4.350 0.035 0.000 0.190 147 E C 1.526 178.143 176.600 0.029 0.000 0.969 147 E CA 0.873 57.284 56.400 0.018 0.000 0.815 147 E CB -0.293 29.413 29.700 0.010 0.000 0.776 147 E HN 0.493 nan 8.360 nan 0.000 0.457 148 D N 0.207 120.623 120.400 0.027 0.000 2.357 148 D HA -0.138 4.523 4.640 0.035 0.000 0.216 148 D C 1.348 177.682 176.300 0.057 0.000 0.973 148 D CA 1.079 55.102 54.000 0.037 0.000 0.912 148 D CB 0.048 40.865 40.800 0.027 0.000 0.900 148 D HN 0.196 nan 8.370 nan 0.000 0.501 149 A N 0.576 123.426 122.820 0.049 0.000 1.956 149 A HA 0.376 4.716 4.320 0.035 0.000 0.212 149 A C 1.545 179.174 177.584 0.076 0.000 1.188 149 A CA 0.719 52.789 52.037 0.056 0.000 0.675 149 A CB -0.283 18.734 19.000 0.027 0.000 0.845 149 A HN 0.218 nan 8.150 nan 0.000 0.455 162 A N 1.243 124.214 122.820 0.253 0.000 2.019 162 A HA 0.010 4.351 4.320 0.035 0.000 0.219 162 A C 2.071 179.931 177.584 0.460 0.000 1.164 162 A CA 2.011 54.245 52.037 0.327 0.000 0.644 162 A CB -0.950 18.192 19.000 0.236 0.000 0.805 162 A HN 0.389 nan 8.150 nan 0.000 0.449 163 G N -0.486 108.504 108.800 0.316 0.000 2.418 163 G HA2 -0.152 3.828 3.960 0.035 0.000 0.217 163 G HA3 -0.152 3.828 3.960 0.035 0.000 0.217 163 G C 1.788 176.862 174.900 0.290 0.000 1.158 163 G CA 1.242 46.514 45.100 0.286 0.000 0.771 163 G HN 0.488 nan 8.290 nan 0.000 0.545 164 S N 0.623 116.437 115.700 0.190 0.000 2.377 164 S HA -0.229 4.261 4.470 0.035 0.000 0.224 164 S C 2.043 176.658 174.600 0.026 0.000 1.042 164 S CA 1.783 59.998 58.200 0.026 0.000 1.086 164 S CB -0.719 62.363 63.200 -0.197 0.000 0.995 164 S HN 0.498 nan 8.310 nan 0.000 0.428 165 Y N 0.394 120.752 120.300 0.096 0.000 2.348 165 Y HA -0.157 4.414 4.550 0.034 0.000 0.285 165 Y C 1.980 177.868 175.900 -0.019 0.000 1.173 165 Y CA 0.919 59.024 58.100 0.008 0.000 1.263 165 Y CB -0.773 37.621 38.460 -0.109 0.000 0.974 165 Y HN 0.219 nan 8.280 nan 0.000 0.547 166 F N -0.363 119.710 119.950 0.205 0.000 2.270 166 F HA -0.101 4.447 4.527 0.034 0.000 0.295 166 F C 2.034 177.881 175.800 0.078 0.000 1.087 166 F CA 0.956 59.030 58.000 0.123 0.000 1.365 166 F CB -0.182 38.870 39.000 0.086 0.000 1.056 166 F HN -0.040 nan 8.300 nan 0.000 0.506 167 D N -0.165 120.389 120.400 0.257 0.000 2.144 167 D HA -0.194 4.467 4.640 0.035 0.000 0.200 167 D C 2.048 178.410 176.300 0.104 0.000 0.978 167 D CA 1.074 55.158 54.000 0.140 0.000 0.833 167 D CB -0.561 40.303 40.800 0.108 0.000 0.961 167 D HN 0.184 nan 8.370 nan 0.000 0.470 168 F N 1.479 121.424 119.950 -0.009 0.000 2.161 168 F HA -0.221 4.327 4.527 0.035 0.000 0.300 168 F C 2.133 177.917 175.800 -0.027 0.000 1.089 168 F CA 0.932 58.912 58.000 -0.034 0.000 1.282 168 F CB -0.173 38.787 39.000 -0.067 0.000 1.010 168 F HN -0.229 nan 8.300 nan 0.000 0.485 169 V N 1.955 121.918 119.914 0.081 0.000 2.216 169 V HA -0.323 3.818 4.120 0.035 0.000 0.243 169 V C 2.577 178.581 176.094 -0.150 0.000 1.044 169 V CA 2.168 64.437 62.300 -0.051 0.000 0.995 169 V CB -1.031 30.753 31.823 -0.065 0.000 0.633 169 V HN 0.506 nan 8.190 nan 0.000 0.446 170 I N 0.382 120.895 120.570 -0.095 0.000 2.182 170 I HA -0.235 3.956 4.170 0.035 0.000 0.248 170 I C 2.254 178.292 176.117 -0.132 0.000 1.073 170 I CA 2.401 63.638 61.300 -0.104 0.000 1.335 170 I CB -1.379 36.596 38.000 -0.042 0.000 1.031 170 I HN 0.339 nan 8.210 nan 0.000 0.420 171 G N 0.232 108.937 108.800 -0.158 0.000 2.509 171 G HA2 0.037 4.018 3.960 0.035 0.000 0.218 171 G HA3 0.037 4.018 3.960 0.035 0.000 0.218 171 G C 1.608 176.369 174.900 -0.232 0.000 1.124 171 G CA 0.703 45.690 45.100 -0.189 0.000 0.776 171 G HN 0.662 nan 8.290 nan 0.000 0.547 172 A N 0.082 122.740 122.820 -0.271 0.000 2.169 172 A HA 0.380 4.721 4.320 0.035 0.000 0.210 172 A C 1.868 179.363 177.584 -0.148 0.000 1.168 172 A CA 0.109 52.007 52.037 -0.231 0.000 0.813 172 A CB -0.037 18.807 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 -0.155 0.000 2.752 173 M HA 0.148 4.649 4.480 0.035 0.000 0.216 173 M C -0.280 175.949 176.300 -0.117 0.000 1.261 173 M CA 0.667 55.879 55.300 -0.147 0.000 1.020 173 M CB -1.007 31.480 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 4.361 4.340 0.035 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