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 2a6k_1_H DATA FIRST_RESID 1 DATA SEQUENCE EVQLQQSGAE LVRAGSSVKM ScKASGYTFT SYGINWVKQR PGQGLEWIGY DATA SEQUENCE INPGNGYTKY NEKFKGKTTL TVDKSSSTAY MQLRSLTSED SAVYFcARSV DATA SEQUENCE YYGGSYYFDY WGQGTTLTVS SAKTTPPSVY PLAPGXXXXX XSMVTLGcLV DATA SEQUENCE KGYFPEPVTV TWNSGSLSSG VHTFPAVLQS DLYTLSSSVT VPSSPRPSET DATA SEQUENCE VTcNVAHPAS STKVDKKIVP RD 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.520 176.600 -0.133 0.000 1.382 1 E CA 0.000 56.368 56.400 -0.054 0.000 0.976 1 E CB 0.000 29.693 29.700 -0.011 0.000 0.812 2 V N 2.949 122.647 119.914 -0.360 0.000 2.872 2 V HA 0.086 4.197 4.120 -0.014 0.000 0.307 2 V C 0.297 176.203 176.094 -0.313 0.000 1.072 2 V CA 0.684 62.695 62.300 -0.482 0.000 1.148 2 V CB 1.283 32.381 31.823 -1.208 0.000 0.954 2 V HN 0.619 nan 8.190 nan 0.000 0.490 3 Q N 3.324 123.051 119.800 -0.122 0.000 2.421 3 Q HA 0.691 5.023 4.340 -0.014 0.000 0.280 3 Q C -1.461 174.550 176.000 0.018 0.000 1.085 3 Q CA -0.513 55.270 55.803 -0.034 0.000 0.807 3 Q CB 1.942 30.677 28.738 -0.004 0.000 1.405 3 Q HN 0.615 nan 8.270 nan 0.000 0.419 4 L N 2.849 124.088 121.223 0.027 0.000 2.490 4 L HA 0.342 4.674 4.340 -0.014 0.000 0.261 4 L C -1.049 175.833 176.870 0.020 0.000 1.232 4 L CA -0.530 54.325 54.840 0.026 0.000 0.892 4 L CB 1.814 43.884 42.059 0.019 0.000 1.085 4 L HN 0.551 nan 8.230 nan 0.000 0.491 5 Q N 2.295 122.099 119.800 0.006 0.000 2.295 5 Q HA 0.279 4.611 4.340 -0.014 0.000 0.259 5 Q C -0.548 175.454 176.000 0.004 0.000 0.976 5 Q CA 0.291 56.102 55.803 0.013 0.000 0.923 5 Q CB 0.939 29.680 28.738 0.006 0.000 1.185 5 Q HN 0.402 nan 8.270 nan 0.000 0.410 6 Q N 1.462 121.277 119.800 0.024 0.000 2.212 6 Q HA 0.334 4.665 4.340 -0.014 0.000 0.238 6 Q C -0.164 175.863 176.000 0.045 0.000 0.955 6 Q CA -0.537 55.286 55.803 0.033 0.000 0.906 6 Q CB 1.472 30.238 28.738 0.047 0.000 1.215 6 Q HN 0.843 nan 8.270 nan 0.000 0.478 7 S N 0.112 115.851 115.700 0.066 0.000 2.572 7 S HA 0.150 4.611 4.470 -0.014 0.000 0.267 7 S C 0.413 175.047 174.600 0.057 0.000 1.361 7 S CA -0.068 58.173 58.200 0.068 0.000 1.009 7 S CB 0.321 63.578 63.200 0.095 0.000 0.888 7 S HN 0.668 nan 8.310 nan 0.000 0.553 8 G N 0.578 109.407 108.800 0.048 0.000 2.569 8 G HA2 0.537 4.488 3.960 -0.014 0.000 0.249 8 G HA3 0.537 4.488 3.960 -0.014 0.000 0.249 8 G C 0.287 175.213 174.900 0.042 0.000 1.216 8 G CA -0.372 44.751 45.100 0.037 0.000 0.845 8 G HN 1.330 nan 8.290 nan 0.000 0.568 9 A N 0.519 123.359 122.820 0.034 0.000 2.586 9 A HA 0.385 4.696 4.320 -0.014 0.000 0.231 9 A C 0.460 178.073 177.584 0.048 0.000 1.055 9 A CA 0.490 52.551 52.037 0.039 0.000 0.756 9 A CB 0.203 19.216 19.000 0.022 0.000 0.988 9 A HN 0.557 nan 8.150 nan 0.000 0.509 10 E N 0.115 120.354 120.200 0.065 0.000 2.256 10 E HA 0.606 4.948 4.350 -0.014 0.000 0.267 10 E C -1.609 175.046 176.600 0.091 0.000 0.892 10 E CA -0.607 55.834 56.400 0.069 0.000 0.775 10 E CB 2.009 31.747 29.700 0.063 0.000 1.207 10 E HN 0.532 nan 8.360 nan 0.000 0.420 11 L N 2.585 123.868 121.223 0.100 0.000 2.372 11 L HA 0.424 4.755 4.340 -0.014 0.000 0.273 11 L C -1.132 175.814 176.870 0.128 0.000 0.989 11 L CA -0.736 54.193 54.840 0.148 0.000 0.841 11 L CB 1.455 43.625 42.059 0.185 0.000 1.225 11 L HN 0.319 nan 8.230 nan 0.000 0.414 12 V N 1.406 121.391 119.914 0.119 0.000 2.808 12 V HA 0.613 4.724 4.120 -0.014 0.000 0.308 12 V C -0.270 175.865 176.094 0.067 0.000 1.099 12 V CA -1.022 61.326 62.300 0.080 0.000 0.920 12 V CB 1.819 33.674 31.823 0.053 0.000 1.014 12 V HN 0.662 nan 8.190 nan 0.000 0.425 13 R N 2.544 123.070 120.500 0.042 0.000 2.640 13 R HA 0.511 4.843 4.340 -0.014 0.000 0.270 13 R C 0.734 177.046 176.300 0.020 0.000 1.024 13 R CA 0.455 56.568 56.100 0.021 0.000 1.085 13 R CB 0.838 31.141 30.300 0.005 0.000 0.963 13 R HN 1.145 nan 8.270 nan 0.000 0.426 14 A N 1.467 124.296 122.820 0.015 0.000 2.448 14 A HA 0.389 4.701 4.320 -0.014 0.000 0.239 14 A C 1.424 179.011 177.584 0.006 0.000 1.080 14 A CA 0.623 52.669 52.037 0.015 0.000 0.779 14 A CB -0.091 18.916 19.000 0.012 0.000 1.026 14 A HN 0.904 nan 8.150 nan 0.000 0.499 15 G N -0.318 108.484 108.800 0.004 0.000 2.417 15 G HA2 -0.272 3.680 3.960 -0.014 0.000 0.233 15 G HA3 -0.272 3.680 3.960 -0.014 0.000 0.233 15 G C 1.152 176.048 174.900 -0.007 0.000 1.103 15 G CA 1.162 46.260 45.100 -0.003 0.000 0.647 15 G HN 1.583 nan 8.290 nan 0.000 0.512 16 S N 0.020 115.718 115.700 -0.003 0.000 2.549 16 S HA 0.728 5.189 4.470 -0.014 0.000 0.260 16 S C 0.746 175.339 174.600 -0.013 0.000 1.217 16 S CA 1.081 59.277 58.200 -0.007 0.000 1.001 16 S CB 0.779 63.979 63.200 -0.001 0.000 1.059 16 S HN 1.970 nan 8.310 nan 0.000 0.537 17 S N -0.911 114.778 115.700 -0.019 0.000 2.651 17 S HA 0.795 5.256 4.470 -0.014 0.000 0.279 17 S C -1.130 173.449 174.600 -0.034 0.000 1.148 17 S CA -0.671 57.509 58.200 -0.034 0.000 0.837 17 S CB 1.317 64.489 63.200 -0.047 0.000 1.138 17 S HN 0.943 nan 8.310 nan 0.000 0.478 18 V N 0.242 120.123 119.914 -0.056 0.000 3.048 18 V HA 0.722 4.833 4.120 -0.014 0.000 0.303 18 V C -1.789 174.253 176.094 -0.088 0.000 1.214 18 V CA -0.645 61.622 62.300 -0.054 0.000 0.984 18 V CB 2.211 34.012 31.823 -0.038 0.000 1.054 18 V HN 1.101 nan 8.190 nan 0.000 0.430 19 K N 6.531 126.896 120.400 -0.059 0.000 2.483 19 K HA 0.676 4.987 4.320 -0.014 0.000 0.256 19 K C -0.600 176.013 176.600 0.022 0.000 0.961 19 K CA -0.623 55.633 56.287 -0.051 0.000 0.873 19 K CB 1.256 33.728 32.500 -0.046 0.000 1.107 19 K HN 0.800 nan 8.250 nan 0.000 0.432 20 M N 0.847 120.445 119.600 -0.003 0.000 2.478 20 M HA 0.462 4.934 4.480 -0.014 0.000 0.327 20 M C -0.142 176.289 176.300 0.219 0.000 1.187 20 M CA -0.718 54.640 55.300 0.096 0.000 1.022 20 M CB 1.705 34.354 32.600 0.082 0.000 1.629 20 M HN 0.221 nan 8.290 nan 0.000 0.461 21 S N 0.108 115.931 115.700 0.206 0.000 2.666 21 S HA 0.632 5.093 4.470 -0.014 0.000 0.279 21 S C -0.682 173.992 174.600 0.123 0.000 1.149 21 S CA -0.626 57.622 58.200 0.079 0.000 1.020 21 S CB 1.573 64.782 63.200 0.014 0.000 1.127 21 S HN 0.869 nan 8.310 nan 0.000 0.537 22 c N 1.414 119.975 118.600 -0.065 0.000 2.854 22 c HA 0.494 5.055 4.570 -0.014 0.000 0.389 22 c C -0.439 173.570 174.090 -0.135 0.000 0.915 22 c CA -0.453 55.828 56.329 -0.081 0.000 1.236 22 c CB -1.326 41.098 42.510 -0.144 0.000 1.505 22 c HN 0.937 nan 8.230 nan 0.000 0.542 23 K N 2.512 122.831 120.400 -0.136 0.000 2.276 23 K HA 0.833 5.144 4.320 -0.014 0.000 0.285 23 K C 0.417 176.935 176.600 -0.137 0.000 1.062 23 K CA 0.516 56.688 56.287 -0.192 0.000 0.918 23 K CB 1.204 33.613 32.500 -0.151 0.000 1.055 23 K HN 1.811 nan 8.250 nan 0.000 0.477 24 A N 1.468 124.165 122.820 -0.205 0.000 2.271 24 A HA 0.802 5.114 4.320 -0.014 0.000 0.288 24 A C 0.483 178.034 177.584 -0.056 0.000 1.094 24 A CA 0.310 52.345 52.037 -0.004 0.000 0.828 24 A CB 0.383 19.484 19.000 0.167 0.000 1.091 24 A HN 1.936 nan 8.150 nan 0.000 0.493 25 S N -1.230 114.532 115.700 0.103 0.000 2.567 25 S HA 0.560 5.022 4.470 -0.014 0.000 0.270 25 S C 0.270 174.964 174.600 0.157 0.000 1.152 25 S CA 0.549 58.774 58.200 0.041 0.000 0.835 25 S CB 0.801 64.003 63.200 0.003 0.000 1.115 25 S HN 2.717 nan 8.310 nan 0.000 0.459 26 G N 0.912 109.760 108.800 0.081 0.000 2.179 26 G HA2 -0.127 3.824 3.960 -0.014 0.000 0.257 26 G HA3 -0.127 3.824 3.960 -0.014 0.000 0.257 26 G C -0.222 174.804 174.900 0.210 0.000 1.010 26 G CA 1.337 46.498 45.100 0.101 0.000 0.736 26 G HN 2.257 nan 8.290 nan 0.000 0.513 27 Y N -3.810 116.498 120.300 0.013 0.000 2.702 27 Y HA 0.612 5.154 4.550 -0.013 0.000 0.336 27 Y C -0.018 175.982 175.900 0.166 0.000 1.203 27 Y CA -0.831 57.314 58.100 0.075 0.000 1.072 27 Y CB 0.261 38.721 38.460 0.001 0.000 1.327 27 Y HN 0.148 nan 8.280 nan 0.000 0.456 28 T N 4.460 119.104 114.554 0.151 0.000 2.825 28 T HA 0.004 4.346 4.350 -0.014 0.000 0.270 28 T C 0.679 175.342 174.700 -0.062 0.000 0.919 28 T CA 0.284 62.412 62.100 0.047 0.000 1.159 28 T CB -0.531 68.409 68.868 0.120 0.000 0.889 28 T HN 0.597 nan 8.240 nan 0.000 0.565 29 F N 4.100 123.791 119.950 -0.431 0.000 2.087 29 F HA -0.212 4.306 4.527 -0.015 0.000 0.299 29 F C 2.365 178.138 175.800 -0.044 0.000 1.100 29 F CA 1.865 59.642 58.000 -0.373 0.000 1.226 29 F CB -0.882 37.967 39.000 -0.252 0.000 0.983 29 F HN 0.461 nan 8.300 nan 0.000 0.479 30 T N -0.861 113.628 114.554 -0.108 0.000 2.962 30 T HA -0.120 4.221 4.350 -0.014 0.000 0.270 30 T C 2.067 176.707 174.700 -0.100 0.000 1.088 30 T CA 1.361 63.364 62.100 -0.162 0.000 1.127 30 T CB -0.350 68.485 68.868 -0.054 0.000 0.883 30 T HN 0.215 nan 8.240 nan 0.000 0.493 31 S N -0.016 115.654 115.700 -0.050 0.000 2.522 31 S HA 0.149 4.610 4.470 -0.014 0.000 0.227 31 S C -0.255 174.158 174.600 -0.313 0.000 0.986 31 S CA 0.296 58.378 58.200 -0.197 0.000 0.929 31 S CB -0.029 62.988 63.200 -0.305 0.000 0.769 31 S HN 0.519 nan 8.310 nan 0.000 0.529 32 Y N -0.005 120.370 120.300 0.125 0.000 2.524 32 Y HA 0.592 5.134 4.550 -0.013 0.000 0.347 32 Y C 0.738 176.703 175.900 0.108 0.000 1.005 32 Y CA -1.340 56.857 58.100 0.162 0.000 1.025 32 Y CB 0.742 39.352 38.460 0.251 0.000 1.275 32 Y HN 0.008 nan 8.280 nan 0.000 0.460 33 G N 2.006 110.980 108.800 0.290 0.000 2.684 33 G HA2 0.465 4.417 3.960 -0.014 0.000 0.255 33 G HA3 0.465 4.417 3.960 -0.014 0.000 0.255 33 G C -0.899 174.122 174.900 0.202 0.000 1.219 33 G CA -0.314 44.932 45.100 0.243 0.000 0.901 33 G HN 0.409 nan 8.290 nan 0.000 0.548 34 I N 1.142 121.829 120.570 0.195 0.000 2.500 34 I HA 0.261 4.422 4.170 -0.014 0.000 0.286 34 I C -0.850 175.295 176.117 0.047 0.000 1.063 34 I CA -1.026 60.311 61.300 0.061 0.000 1.062 34 I CB 1.391 39.436 38.000 0.074 0.000 1.223 34 I HN 0.331 nan 8.210 nan 0.000 0.435 35 N N 4.756 123.367 118.700 -0.148 0.000 2.477 35 N HA 0.591 5.322 4.740 -0.014 0.000 0.284 35 N C -1.465 173.775 175.510 -0.450 0.000 1.182 35 N CA -0.197 52.801 53.050 -0.087 0.000 0.949 35 N CB 1.212 39.596 38.487 -0.172 0.000 1.204 35 N HN 0.355 nan 8.380 nan 0.000 0.526 36 W N 0.096 121.295 121.300 -0.169 0.000 2.781 36 W HA 0.567 5.219 4.660 -0.013 0.000 0.333 36 W C -1.155 175.278 176.519 -0.144 0.000 1.047 36 W CA -0.608 56.638 57.345 -0.165 0.000 1.236 36 W CB 1.064 30.410 29.460 -0.190 0.000 1.394 36 W HN -0.009 nan 8.180 nan 0.000 0.466 37 V N 3.184 123.191 119.914 0.155 0.000 2.628 37 V HA 0.508 4.620 4.120 -0.014 0.000 0.306 37 V C -0.285 176.003 176.094 0.324 0.000 1.045 37 V CA -1.520 60.925 62.300 0.242 0.000 0.905 37 V CB 1.746 33.750 31.823 0.302 0.000 0.997 37 V HN 0.413 nan 8.190 nan 0.000 0.436 38 K N 3.439 123.957 120.400 0.198 0.000 2.221 38 K HA 0.624 4.935 4.320 -0.014 0.000 0.258 38 K C -0.869 175.786 176.600 0.090 0.000 0.944 38 K CA -0.583 55.715 56.287 0.018 0.000 0.823 38 K CB 1.708 34.188 32.500 -0.033 0.000 1.113 38 K HN 0.803 nan 8.250 nan 0.000 0.431 39 Q N 4.462 124.253 119.800 -0.016 0.000 2.303 39 Q HA 0.283 4.614 4.340 -0.014 0.000 0.267 39 Q C -1.451 174.542 176.000 -0.012 0.000 1.011 39 Q CA -0.724 55.133 55.803 0.091 0.000 0.740 39 Q CB 1.449 30.357 28.738 0.282 0.000 1.250 39 Q HN 0.568 nan 8.270 nan 0.000 0.458 40 R N 3.923 124.439 120.500 0.027 0.000 2.428 40 R HA 0.319 4.650 4.340 -0.014 0.000 0.294 40 R C -1.751 174.577 176.300 0.047 0.000 1.000 40 R CA -1.981 54.132 56.100 0.022 0.000 0.960 40 R CB 0.952 31.281 30.300 0.047 0.000 1.076 40 R HN 0.500 nan 8.270 nan 0.000 0.475 41 P HA -0.273 nan 4.420 nan 0.000 0.222 41 P C 0.599 177.931 177.300 0.053 0.000 1.154 41 P CA 1.576 64.707 63.100 0.052 0.000 0.874 41 P CB 0.117 31.849 31.700 0.054 0.000 0.787 42 G N -1.607 107.225 108.800 0.054 0.000 2.355 42 G HA2 0.169 4.120 3.960 -0.014 0.000 0.175 42 G HA3 0.169 4.120 3.960 -0.014 0.000 0.175 42 G C 0.866 175.801 174.900 0.059 0.000 1.624 42 G CA 0.757 45.890 45.100 0.055 0.000 1.021 42 G HN 0.483 nan 8.290 nan 0.000 0.465 43 Q N -1.219 118.620 119.800 0.066 0.000 3.055 43 Q HA 0.436 4.768 4.340 -0.014 0.000 0.190 43 Q C 1.633 177.683 176.000 0.083 0.000 1.173 43 Q CA 0.811 56.656 55.803 0.071 0.000 1.266 43 Q CB -1.187 27.597 28.738 0.077 0.000 1.338 43 Q HN 1.354 nan 8.270 nan 0.000 0.707 44 G N -1.174 107.679 108.800 0.088 0.000 2.311 44 G HA2 0.371 4.323 3.960 -0.014 0.000 0.274 44 G HA3 0.371 4.323 3.960 -0.014 0.000 0.274 44 G C 0.027 175.010 174.900 0.139 0.000 1.511 44 G CA 0.264 45.423 45.100 0.099 0.000 1.041 44 G HN 0.807 nan 8.290 nan 0.000 0.527 45 L N -0.086 121.239 121.223 0.170 0.000 2.322 45 L HA 0.441 4.772 4.340 -0.014 0.000 0.281 45 L C -0.158 176.879 176.870 0.278 0.000 1.014 45 L CA -0.353 54.628 54.840 0.235 0.000 0.815 45 L CB 2.001 44.215 42.059 0.258 0.000 1.247 45 L HN 0.438 nan 8.230 nan 0.000 0.421 46 E N 1.510 121.889 120.200 0.299 0.000 2.191 46 E HA 0.147 4.489 4.350 -0.014 0.000 0.278 46 E C -1.443 175.385 176.600 0.381 0.000 0.972 46 E CA -0.713 55.908 56.400 0.368 0.000 0.804 46 E CB 1.848 31.821 29.700 0.454 0.000 1.110 46 E HN 0.452 nan 8.360 nan 0.000 0.394 47 W N 6.680 128.136 121.300 0.261 0.000 2.387 47 W HA 0.152 4.803 4.660 -0.015 0.000 0.310 47 W C 0.030 176.667 176.519 0.198 0.000 1.181 47 W CA -0.531 56.935 57.345 0.202 0.000 1.333 47 W CB 0.237 29.837 29.460 0.233 0.000 1.286 47 W HN 0.551 nan 8.180 nan 0.000 0.455 48 I N 4.807 125.097 120.570 -0.467 0.000 2.086 48 I HA 0.108 4.270 4.170 -0.014 0.000 0.233 48 I C 1.427 176.903 176.117 -1.069 0.000 1.060 48 I CA 1.733 62.631 61.300 -0.671 0.000 1.326 48 I CB -1.722 35.976 38.000 -0.503 0.000 1.067 48 I HN 0.538 nan 8.210 nan 0.000 0.398 49 G N -1.619 106.476 108.800 -1.175 0.000 2.634 49 G HA2 0.456 4.408 3.960 -0.014 0.000 0.309 49 G HA3 0.456 4.408 3.960 -0.014 0.000 0.309 49 G C -2.095 172.726 174.900 -0.131 0.000 1.299 49 G CA -0.219 44.186 45.100 -1.159 0.000 0.798 49 G HN 0.195 nan 8.290 nan 0.000 0.490 50 Y N -0.403 119.850 120.300 -0.079 0.000 2.524 50 Y HA 0.841 5.382 4.550 -0.014 0.000 0.347 50 Y C -1.554 174.294 175.900 -0.087 0.000 1.005 50 Y CA -1.913 56.261 58.100 0.122 0.000 1.025 50 Y CB 1.895 40.552 38.460 0.327 0.000 1.275 50 Y HN 0.739 nan 8.280 nan 0.000 0.460 51 I N 5.155 125.729 120.570 0.006 0.000 2.571 51 I HA 0.420 4.581 4.170 -0.014 0.000 0.289 51 I C -1.888 174.269 176.117 0.067 0.000 1.115 51 I CA -0.667 60.518 61.300 -0.191 0.000 1.045 51 I CB 1.689 39.670 38.000 -0.031 0.000 1.238 51 I HN 0.922 nan 8.210 nan 0.000 0.424 52 N N 8.028 126.747 118.700 0.032 0.000 2.426 52 N HA 0.444 5.175 4.740 -0.014 0.000 0.257 52 N C -2.120 173.390 175.510 -0.001 0.000 1.002 52 N CA -1.668 51.464 53.050 0.136 0.000 0.942 52 N CB 1.729 40.359 38.487 0.240 0.000 1.112 52 N HN 0.291 nan 8.380 nan 0.000 0.499 53 P HA -0.084 nan 4.420 nan 0.000 0.217 53 P C 1.130 178.363 177.300 -0.113 0.000 1.148 53 P CA 0.897 63.851 63.100 -0.243 0.000 0.828 53 P CB 0.145 31.354 31.700 -0.820 0.000 0.783 54 G N 0.448 109.201 108.800 -0.077 0.000 2.511 54 G HA2 -0.256 3.696 3.960 -0.014 0.000 0.216 54 G HA3 -0.256 3.696 3.960 -0.014 0.000 0.216 54 G C 1.358 176.261 174.900 0.005 0.000 1.218 54 G CA 1.039 46.122 45.100 -0.028 0.000 0.788 54 G HN 0.310 nan 8.290 nan 0.000 0.560 55 N N 0.309 119.025 118.700 0.026 0.000 2.245 55 N HA 0.148 4.879 4.740 -0.014 0.000 0.185 55 N C 1.694 177.235 175.510 0.052 0.000 1.036 55 N CA 1.484 54.559 53.050 0.041 0.000 0.857 55 N CB -0.116 38.405 38.487 0.056 0.000 1.015 55 N HN 0.664 nan 8.380 nan 0.000 0.436 56 G N -0.194 108.642 108.800 0.061 0.000 2.227 56 G HA2 -0.230 3.721 3.960 -0.014 0.000 0.168 56 G HA3 -0.230 3.721 3.960 -0.014 0.000 0.168 56 G C -0.483 174.436 174.900 0.032 0.000 1.006 56 G CA -0.230 44.894 45.100 0.040 0.000 0.684 56 G HN 0.416 nan 8.290 nan 0.000 0.489 57 Y N 3.741 123.994 120.300 -0.078 0.000 2.804 57 Y HA 0.379 4.920 4.550 -0.014 0.000 0.338 57 Y C 0.905 176.617 175.900 -0.313 0.000 1.252 57 Y CA 0.812 58.836 58.100 -0.126 0.000 1.576 57 Y CB 0.104 38.517 38.460 -0.079 0.000 1.223 57 Y HN 0.355 nan 8.280 nan 0.000 0.536 58 T N 3.928 118.087 114.554 -0.658 0.000 2.885 58 T HA 0.598 4.940 4.350 -0.014 0.000 0.285 58 T C -1.007 173.128 174.700 -0.941 0.000 1.019 58 T CA -1.222 60.395 62.100 -0.806 0.000 1.010 58 T CB 2.113 70.755 68.868 -0.377 0.000 1.022 58 T HN 0.505 nan 8.240 nan 0.000 0.466 59 K N 1.484 121.314 120.400 -0.950 0.000 2.471 59 K HA 0.577 4.888 4.320 -0.014 0.000 0.252 59 K C -2.082 174.301 176.600 -0.362 0.000 0.938 59 K CA -0.779 55.254 56.287 -0.424 0.000 0.796 59 K CB 0.926 33.354 32.500 -0.120 0.000 1.161 59 K HN 0.679 nan 8.250 nan 0.000 0.425 60 Y N 0.939 121.204 120.300 -0.059 0.000 2.528 60 Y HA 0.395 4.936 4.550 -0.014 0.000 0.335 60 Y C 0.370 176.243 175.900 -0.046 0.000 1.093 60 Y CA -0.950 57.062 58.100 -0.148 0.000 1.134 60 Y CB 1.599 39.987 38.460 -0.120 0.000 1.253 60 Y HN 0.624 nan 8.280 nan 0.000 0.478 61 N N 1.642 120.329 118.700 -0.022 0.000 2.420 61 N HA 0.015 4.746 4.740 -0.014 0.000 0.249 61 N C 0.379 175.992 175.510 0.172 0.000 1.033 61 N CA -0.210 52.940 53.050 0.166 0.000 0.944 61 N CB 0.597 39.176 38.487 0.154 0.000 1.113 61 N HN 0.676 nan 8.380 nan 0.000 0.502 62 E N 2.192 122.487 120.200 0.158 0.000 2.483 62 E HA -0.254 4.088 4.350 -0.014 0.000 0.205 62 E C 0.994 177.600 176.600 0.011 0.000 1.075 62 E CA 0.897 57.346 56.400 0.083 0.000 0.889 62 E CB 0.152 29.899 29.700 0.079 0.000 0.816 62 E HN 0.679 nan 8.360 nan 0.000 0.567 63 K N -0.683 119.702 120.400 -0.025 0.000 2.168 63 K HA -0.010 4.301 4.320 -0.014 0.000 0.201 63 K C 1.387 177.772 176.600 -0.359 0.000 1.049 63 K CA 0.411 56.565 56.287 -0.221 0.000 0.974 63 K CB 0.125 32.431 32.500 -0.324 0.000 0.792 63 K HN -0.044 nan 8.250 nan 0.000 0.463 64 F N 1.670 121.627 119.950 0.011 0.000 2.754 64 F HA 0.248 4.766 4.527 -0.015 0.000 0.297 64 F C 0.763 176.535 175.800 -0.046 0.000 1.122 64 F CA 0.038 58.032 58.000 -0.009 0.000 1.400 64 F CB 0.206 39.198 39.000 -0.013 0.000 1.117 64 F HN -0.171 nan 8.300 nan 0.000 0.587 65 K N 0.057 120.499 120.400 0.070 0.000 2.382 65 K HA 0.346 4.657 4.320 -0.014 0.000 0.275 65 K C 1.142 177.673 176.600 -0.115 0.000 1.009 65 K CA 1.026 57.258 56.287 -0.092 0.000 0.970 65 K CB 0.396 32.846 32.500 -0.083 0.000 0.934 65 K HN 0.343 nan 8.250 nan 0.000 0.479 66 G N 3.199 111.885 108.800 -0.190 0.000 2.424 66 G HA2 -0.230 3.721 3.960 -0.014 0.000 0.207 66 G HA3 -0.230 3.721 3.960 -0.014 0.000 0.207 66 G C 0.635 175.465 174.900 -0.117 0.000 1.061 66 G CA 0.097 45.116 45.100 -0.135 0.000 0.657 66 G HN 0.630 nan 8.290 nan 0.000 0.508 67 K N 0.712 121.062 120.400 -0.083 0.000 2.374 67 K HA 0.283 4.595 4.320 -0.014 0.000 0.202 67 K C -0.125 176.429 176.600 -0.076 0.000 1.040 67 K CA 0.647 56.898 56.287 -0.061 0.000 1.085 67 K CB 1.218 33.711 32.500 -0.012 0.000 0.873 67 K HN 0.351 nan 8.250 nan 0.000 0.539 68 T N 1.512 116.006 114.554 -0.100 0.000 2.829 68 T HA 0.327 4.668 4.350 -0.014 0.000 0.280 68 T C -0.487 174.134 174.700 -0.131 0.000 0.999 68 T CA -0.622 61.422 62.100 -0.093 0.000 0.983 68 T CB 1.949 70.831 68.868 0.023 0.000 0.968 68 T HN -0.083 nan 8.240 nan 0.000 0.446 69 T N 3.121 117.628 114.554 -0.079 0.000 3.078 69 T HA 0.410 4.752 4.350 -0.014 0.000 0.328 69 T C -0.160 174.524 174.700 -0.027 0.000 0.987 69 T CA -0.729 61.363 62.100 -0.013 0.000 1.049 69 T CB 0.279 69.092 68.868 -0.090 0.000 1.011 69 T HN 0.399 nan 8.240 nan 0.000 0.463 70 L N 3.705 124.961 121.223 0.054 0.000 2.349 70 L HA 0.664 4.995 4.340 -0.014 0.000 0.275 70 L C 0.994 177.872 176.870 0.013 0.000 1.115 70 L CA -0.412 54.361 54.840 -0.113 0.000 0.820 70 L CB 0.760 42.696 42.059 -0.206 0.000 1.135 70 L HN 0.805 nan 8.230 nan 0.000 0.445 71 T N 0.032 114.632 114.554 0.077 0.000 2.804 71 T HA 0.764 5.105 4.350 -0.014 0.000 0.290 71 T C -0.694 174.172 174.700 0.276 0.000 1.099 71 T CA -0.806 61.378 62.100 0.141 0.000 1.011 71 T CB 2.194 71.122 68.868 0.100 0.000 1.291 71 T HN 0.410 nan 8.240 nan 0.000 0.523 72 V N -0.499 119.587 119.914 0.286 0.000 3.178 72 V HA 0.716 4.827 4.120 -0.014 0.000 0.302 72 V C -2.098 174.211 176.094 0.358 0.000 1.262 72 V CA -0.746 61.775 62.300 0.367 0.000 1.030 72 V CB 2.412 34.397 31.823 0.270 0.000 1.074 72 V HN 1.134 nan 8.190 nan 0.000 0.438 73 D N 2.606 123.252 120.400 0.410 0.000 2.441 73 D HA 0.373 5.004 4.640 -0.014 0.000 0.287 73 D C 0.683 177.151 176.300 0.280 0.000 1.198 73 D CA -0.353 53.828 54.000 0.302 0.000 0.894 73 D CB 0.812 41.809 40.800 0.328 0.000 1.070 73 D HN 0.600 nan 8.370 nan 0.000 0.499 74 K N 0.440 121.020 120.400 0.300 0.000 2.732 74 K HA -0.075 4.236 4.320 -0.014 0.000 0.206 74 K C 1.142 177.853 176.600 0.185 0.000 0.992 74 K CA 0.246 56.726 56.287 0.321 0.000 1.035 74 K CB 0.056 32.675 32.500 0.198 0.000 0.843 74 K HN 0.132 nan 8.250 nan 0.000 0.488 75 S N 0.475 116.245 115.700 0.117 0.000 2.641 75 S HA -0.027 4.434 4.470 -0.014 0.000 0.239 75 S C 1.455 176.053 174.600 -0.003 0.000 1.081 75 S CA 0.252 58.485 58.200 0.055 0.000 0.904 75 S CB 0.270 63.501 63.200 0.052 0.000 0.803 75 S HN 0.319 nan 8.310 nan 0.000 0.510 76 S N 1.213 116.891 115.700 -0.038 0.000 2.601 76 S HA 0.357 4.819 4.470 -0.014 0.000 0.244 76 S C 0.128 174.551 174.600 -0.295 0.000 1.001 76 S CA 0.158 58.294 58.200 -0.108 0.000 0.984 76 S CB -0.206 62.965 63.200 -0.049 0.000 0.842 76 S HN 0.600 nan 8.310 nan 0.000 0.474 77 S N 0.879 116.306 115.700 -0.455 0.000 3.255 77 S HA -0.136 4.325 4.470 -0.014 0.000 0.358 77 S C -0.034 173.718 174.600 -1.413 0.000 0.915 77 S CA 0.908 58.248 58.200 -1.433 0.000 1.335 77 S CB -2.097 60.467 63.200 -1.060 0.000 0.938 77 S HN 0.877 nan 8.310 nan 0.000 0.550 78 T N 0.076 114.102 114.554 -0.880 0.000 2.993 78 T HA 0.670 5.011 4.350 -0.014 0.000 0.312 78 T C -0.461 174.161 174.700 -0.129 0.000 1.115 78 T CA 0.178 62.007 62.100 -0.452 0.000 1.027 78 T CB 1.627 70.274 68.868 -0.368 0.000 1.116 78 T HN 1.063 nan 8.240 nan 0.000 0.464 79 A N 3.522 126.313 122.820 -0.049 0.000 2.337 79 A HA 0.907 5.218 4.320 -0.014 0.000 0.331 79 A C -1.713 175.820 177.584 -0.085 0.000 1.137 79 A CA -0.570 51.562 52.037 0.157 0.000 0.807 79 A CB 0.837 20.081 19.000 0.406 0.000 1.250 79 A HN 0.805 nan 8.150 nan 0.000 0.468 80 Y N -0.399 120.070 120.300 0.281 0.000 2.545 80 Y HA 0.684 5.226 4.550 -0.014 0.000 0.348 80 Y C -0.083 175.635 175.900 -0.304 0.000 1.002 80 Y CA -0.684 57.461 58.100 0.074 0.000 1.039 80 Y CB 2.358 40.820 38.460 0.004 0.000 1.271 80 Y HN 0.718 nan 8.280 nan 0.000 0.467 81 M N 3.115 122.408 119.600 -0.510 0.000 2.263 81 M HA 0.381 4.852 4.480 -0.014 0.000 0.295 81 M C -1.732 174.290 176.300 -0.463 0.000 1.028 81 M CA -0.468 54.310 55.300 -0.870 0.000 0.921 81 M CB 1.911 33.391 32.600 -1.867 0.000 1.601 81 M HN 0.788 nan 8.290 nan 0.000 0.440 82 Q N 5.145 124.748 119.800 -0.328 0.000 2.312 82 Q HA 0.611 4.942 4.340 -0.014 0.000 0.263 82 Q C -2.208 173.655 176.000 -0.228 0.000 0.995 82 Q CA -0.654 55.016 55.803 -0.223 0.000 0.853 82 Q CB 1.892 30.539 28.738 -0.152 0.000 1.300 82 Q HN 0.867 nan 8.270 nan 0.000 0.448 83 L N 3.820 124.924 121.223 -0.198 0.000 2.325 83 L HA 0.605 4.936 4.340 -0.014 0.000 0.281 83 L C -0.190 176.623 176.870 -0.095 0.000 1.004 83 L CA -0.545 54.199 54.840 -0.161 0.000 0.823 83 L CB 1.863 43.800 42.059 -0.203 0.000 1.236 83 L HN 0.540 nan 8.230 nan 0.000 0.415 84 R N 1.347 121.805 120.500 -0.071 0.000 2.787 84 R HA 0.501 4.832 4.340 -0.014 0.000 0.271 84 R C 0.087 176.370 176.300 -0.029 0.000 0.993 84 R CA -0.891 55.179 56.100 -0.051 0.000 0.993 84 R CB 1.753 32.017 30.300 -0.059 0.000 1.155 84 R HN 0.593 nan 8.270 nan 0.000 0.486 85 S N 1.074 116.760 115.700 -0.023 0.000 3.524 85 S HA -0.144 4.317 4.470 -0.014 0.000 0.377 85 S C 0.181 174.782 174.600 0.002 0.000 0.949 85 S CA 0.128 58.320 58.200 -0.012 0.000 1.264 85 S CB -1.348 61.842 63.200 -0.016 0.000 0.918 85 S HN 0.376 nan 8.310 nan 0.000 0.517 86 L N 1.144 122.371 121.223 0.007 0.000 2.485 86 L HA 0.373 4.705 4.340 -0.014 0.000 0.275 86 L C 1.138 178.028 176.870 0.033 0.000 1.207 86 L CA 0.443 55.300 54.840 0.028 0.000 0.855 86 L CB 0.515 42.592 42.059 0.030 0.000 1.114 86 L HN 0.575 nan 8.230 nan 0.000 0.485 87 T N -1.590 112.994 114.554 0.050 0.000 2.669 87 T HA 0.260 4.602 4.350 -0.014 0.000 0.283 87 T C 0.884 175.621 174.700 0.060 0.000 1.019 87 T CA -0.137 61.989 62.100 0.043 0.000 1.039 87 T CB 1.411 70.301 68.868 0.036 0.000 1.374 87 T HN 0.429 nan 8.240 nan 0.000 0.523 88 S N -0.075 115.655 115.700 0.050 0.000 2.368 88 S HA -0.063 4.399 4.470 -0.014 0.000 0.225 88 S C 1.753 176.398 174.600 0.075 0.000 1.030 88 S CA 1.474 59.708 58.200 0.056 0.000 0.999 88 S CB -0.598 62.623 63.200 0.036 0.000 0.844 88 S HN 0.799 nan 8.310 nan 0.000 0.459 89 E N 0.822 121.066 120.200 0.073 0.000 2.267 89 E HA -0.198 4.143 4.350 -0.014 0.000 0.197 89 E C 0.488 177.173 176.600 0.141 0.000 0.998 89 E CA 1.006 57.460 56.400 0.091 0.000 0.830 89 E CB -0.019 29.726 29.700 0.075 0.000 0.751 89 E HN 0.364 nan 8.360 nan 0.000 0.491 90 D N 0.488 120.983 120.400 0.157 0.000 2.349 90 D HA -0.041 4.590 4.640 -0.014 0.000 0.224 90 D C 0.274 176.727 176.300 0.256 0.000 1.029 90 D CA 0.347 54.490 54.000 0.238 0.000 0.879 90 D CB 0.145 41.061 40.800 0.193 0.000 0.906 90 D HN 0.079 nan 8.370 nan 0.000 0.528 91 S N -0.016 115.784 115.700 0.166 0.000 2.513 91 S HA 0.703 5.165 4.470 -0.014 0.000 0.276 91 S C 0.111 174.753 174.600 0.071 0.000 1.254 91 S CA -0.446 57.843 58.200 0.147 0.000 1.053 91 S CB 2.336 65.609 63.200 0.121 0.000 0.958 91 S HN 0.223 nan 8.310 nan 0.000 0.491 92 A N 2.217 125.037 122.820 0.000 0.000 2.351 92 A HA 0.566 4.877 4.320 -0.014 0.000 0.296 92 A C -1.452 175.954 177.584 -0.297 0.000 1.028 92 A CA -0.678 51.255 52.037 -0.174 0.000 0.575 92 A CB 0.051 18.866 19.000 -0.307 0.000 1.461 92 A HN 1.110 nan 8.150 nan 0.000 0.589 93 V N 0.370 120.042 119.914 -0.403 0.000 2.547 93 V HA 0.642 4.753 4.120 -0.014 0.000 0.299 93 V C -1.303 174.362 176.094 -0.714 0.000 1.040 93 V CA -0.233 61.811 62.300 -0.426 0.000 0.913 93 V CB 1.265 32.871 31.823 -0.361 0.000 0.992 93 V HN 0.690 nan 8.190 nan 0.000 0.449 94 Y N 3.553 123.649 120.300 -0.340 0.000 2.409 94 Y HA 0.700 5.242 4.550 -0.013 0.000 0.343 94 Y C -0.355 175.333 175.900 -0.353 0.000 0.973 94 Y CA -0.649 57.328 58.100 -0.205 0.000 1.064 94 Y CB 1.667 40.151 38.460 0.040 0.000 1.207 94 Y HN 0.486 nan 8.280 nan 0.000 0.452 95 F N 1.527 121.616 119.950 0.231 0.000 2.523 95 F HA 0.711 5.230 4.527 -0.013 0.000 0.329 95 F C -0.169 175.473 175.800 -0.263 0.000 1.061 95 F CA -1.177 56.869 58.000 0.078 0.000 0.967 95 F CB 1.491 40.645 39.000 0.257 0.000 1.218 95 F HN 0.529 nan 8.300 nan 0.000 0.480 96 c N 0.773 119.184 118.600 -0.315 0.000 2.482 96 c HA 0.992 5.554 4.570 -0.014 0.000 0.317 96 c C -0.513 173.219 174.090 -0.596 0.000 1.197 96 c CA -0.719 55.078 56.329 -0.887 0.000 1.432 96 c CB 0.223 41.949 42.510 -1.307 0.000 2.062 96 c HN 1.114 nan 8.230 nan 0.000 0.471 97 A N 3.391 125.764 122.820 -0.745 0.000 2.527 97 A HA 0.916 5.227 4.320 -0.014 0.000 0.293 97 A C -0.733 176.617 177.584 -0.390 0.000 1.117 97 A CA -0.809 50.808 52.037 -0.700 0.000 0.723 97 A CB 1.339 19.423 19.000 -1.527 0.000 1.313 97 A HN 1.061 nan 8.150 nan 0.000 0.411 98 R N 0.408 120.791 120.500 -0.195 0.000 2.457 98 R HA 0.599 4.930 4.340 -0.014 0.000 0.284 98 R C -0.710 175.632 176.300 0.071 0.000 1.024 98 R CA -0.115 55.953 56.100 -0.053 0.000 1.025 98 R CB 0.947 31.149 30.300 -0.164 0.000 1.063 98 R HN 0.720 nan 8.270 nan 0.000 0.493 99 S N 1.555 117.347 115.700 0.153 0.000 2.565 99 S HA 0.547 5.008 4.470 -0.014 0.000 0.290 99 S C -1.004 173.718 174.600 0.203 0.000 1.150 99 S CA -0.719 57.602 58.200 0.202 0.000 1.058 99 S CB 1.967 65.289 63.200 0.204 0.000 1.032 99 S HN 0.356 nan 8.310 nan 0.000 0.510 100 V N 2.413 122.313 119.914 -0.024 0.000 2.925 100 V HA 0.410 4.521 4.120 -0.014 0.000 0.311 100 V C -1.538 174.321 176.094 -0.392 0.000 1.104 100 V CA -0.861 61.359 62.300 -0.133 0.000 0.954 100 V CB 1.896 33.475 31.823 -0.407 0.000 1.022 100 V HN 0.864 nan 8.190 nan 0.000 0.427 101 Y N 2.753 122.778 120.300 -0.458 0.000 2.331 101 Y HA 0.495 5.037 4.550 -0.014 0.000 0.338 101 Y C 0.057 175.792 175.900 -0.275 0.000 0.992 101 Y CA -0.322 57.335 58.100 -0.738 0.000 1.121 101 Y CB 1.378 39.387 38.460 -0.752 0.000 1.184 101 Y HN 0.694 nan 8.280 nan 0.000 0.469 102 Y N 3.709 123.480 120.300 -0.881 0.000 2.447 102 Y HA 0.598 5.141 4.550 -0.012 0.000 0.286 102 Y C 0.241 175.777 175.900 -0.606 0.000 1.153 102 Y CA 0.381 58.203 58.100 -0.464 0.000 1.241 102 Y CB 0.626 39.008 38.460 -0.131 0.000 1.284 102 Y HN 0.643 nan 8.280 nan 0.000 0.520 103 G N -0.506 107.625 108.800 -1.115 0.000 1.824 103 G HA2 0.496 4.447 3.960 -0.014 0.000 0.294 103 G HA3 0.496 4.447 3.960 -0.014 0.000 0.294 103 G C -0.004 174.546 174.900 -0.585 0.000 1.796 103 G CA -0.146 44.396 45.100 -0.929 0.000 0.919 103 G HN 1.100 nan 8.290 nan 0.000 0.595 104 G N 1.260 109.813 108.800 -0.412 0.000 3.299 104 G HA2 0.209 4.161 3.960 -0.014 0.000 0.251 104 G HA3 0.209 4.161 3.960 -0.014 0.000 0.251 104 G C 0.820 175.719 174.900 -0.001 0.000 1.741 104 G CA 0.672 45.717 45.100 -0.091 0.000 1.151 104 G HN 2.418 nan 8.290 nan 0.000 0.561 105 S N 0.269 115.951 115.700 -0.029 0.000 2.638 105 S HA 0.805 5.266 4.470 -0.014 0.000 0.298 105 S C -0.019 174.584 174.600 0.005 0.000 1.111 105 S CA -0.477 57.782 58.200 0.098 0.000 1.027 105 S CB 1.720 64.962 63.200 0.071 0.000 1.064 105 S HN 0.735 nan 8.310 nan 0.000 0.525 106 Y N 0.571 120.813 120.300 -0.097 0.000 2.282 106 Y HA 0.526 5.067 4.550 -0.015 0.000 0.335 106 Y C 0.089 175.825 175.900 -0.273 0.000 1.335 106 Y CA -0.598 57.374 58.100 -0.215 0.000 1.529 106 Y CB 0.609 38.952 38.460 -0.195 0.000 1.429 106 Y HN 0.879 nan 8.280 nan 0.000 0.563 107 Y N -2.500 117.724 120.300 -0.127 0.000 2.656 107 Y HA 0.550 5.092 4.550 -0.012 0.000 0.334 107 Y C -2.138 173.606 175.900 -0.261 0.000 1.179 107 Y CA -2.849 55.010 58.100 -0.403 0.000 1.050 107 Y CB 0.210 38.512 38.460 -0.263 0.000 1.308 107 Y HN 0.274 nan 8.280 nan 0.000 0.456 108 F N 2.874 122.992 119.950 0.281 0.000 2.368 108 F HA 0.296 4.813 4.527 -0.016 0.000 0.362 108 F C 0.793 176.760 175.800 0.278 0.000 1.137 108 F CA -1.434 56.644 58.000 0.129 0.000 1.161 108 F CB 0.528 39.489 39.000 -0.065 0.000 1.265 108 F HN 0.664 nan 8.300 nan 0.000 0.530 109 D N 1.120 121.719 120.400 0.331 0.000 2.271 109 D HA -0.073 4.559 4.640 -0.014 0.000 0.206 109 D C -0.266 175.932 176.300 -0.170 0.000 0.967 109 D CA 0.755 54.814 54.000 0.099 0.000 0.867 109 D CB -0.188 40.657 40.800 0.074 0.000 0.960 109 D HN 0.372 nan 8.370 nan 0.000 0.509 110 Y N -0.871 119.502 120.300 0.122 0.000 2.373 110 Y HA 0.416 4.959 4.550 -0.013 0.000 0.336 110 Y C -0.754 175.193 175.900 0.080 0.000 0.979 110 Y CA -1.293 56.875 58.100 0.113 0.000 1.080 110 Y CB 1.303 39.718 38.460 -0.075 0.000 1.190 110 Y HN -0.224 nan 8.280 nan 0.000 0.446 111 W N 1.148 122.492 121.300 0.073 0.000 2.576 111 W HA 0.750 5.405 4.660 -0.007 0.000 0.360 111 W C 0.440 176.988 176.519 0.049 0.000 1.109 111 W CA -1.138 56.215 57.345 0.013 0.000 1.237 111 W CB 1.001 30.419 29.460 -0.069 0.000 1.369 111 W HN 0.637 nan 8.180 nan 0.000 0.609 112 G N -0.043 108.930 108.800 0.289 0.000 2.531 112 G HA2 0.376 4.327 3.960 -0.014 0.000 0.313 112 G HA3 0.376 4.327 3.960 -0.014 0.000 0.313 112 G C -0.057 175.023 174.900 0.300 0.000 1.238 112 G CA -0.549 44.673 45.100 0.204 0.000 0.994 112 G HN 0.458 nan 8.290 nan 0.000 0.493 113 Q N -0.616 119.308 119.800 0.207 0.000 2.436 113 Q HA 0.372 4.703 4.340 -0.014 0.000 0.209 113 Q C 1.156 177.312 176.000 0.261 0.000 0.965 113 Q CA 0.464 56.395 55.803 0.215 0.000 0.910 113 Q CB -0.270 28.541 28.738 0.121 0.000 0.980 113 Q HN 1.434 nan 8.270 nan 0.000 0.491 114 G N -0.919 108.001 108.800 0.201 0.000 2.663 114 G HA2 -0.037 3.915 3.960 -0.014 0.000 0.686 114 G HA3 -0.037 3.915 3.960 -0.014 0.000 0.686 114 G C -0.770 174.074 174.900 -0.093 0.000 1.246 114 G CA -0.517 44.509 45.100 -0.122 0.000 0.795 114 G HN 0.088 nan 8.290 nan 0.000 0.627 115 T N 1.513 115.988 114.554 -0.132 0.000 2.841 115 T HA 0.681 5.022 4.350 -0.014 0.000 0.285 115 T C 0.163 174.870 174.700 0.011 0.000 0.991 115 T CA -0.035 62.068 62.100 0.005 0.000 0.966 115 T CB 1.591 70.522 68.868 0.105 0.000 0.962 115 T HN 0.837 nan 8.240 nan 0.000 0.438 116 T N 3.835 118.402 114.554 0.021 0.000 2.771 116 T HA 0.550 4.891 4.350 -0.014 0.000 0.291 116 T C -0.569 174.188 174.700 0.095 0.000 0.954 116 T CA -0.575 61.544 62.100 0.032 0.000 1.045 116 T CB 0.648 69.524 68.868 0.014 0.000 0.917 116 T HN 0.326 nan 8.240 nan 0.000 0.484 117 L N 3.481 124.789 121.223 0.142 0.000 2.349 117 L HA 0.585 4.916 4.340 -0.014 0.000 0.278 117 L C -0.468 176.497 176.870 0.158 0.000 0.996 117 L CA -0.078 54.868 54.840 0.176 0.000 0.825 117 L CB 1.878 44.107 42.059 0.283 0.000 1.243 117 L HN 0.556 nan 8.230 nan 0.000 0.412 118 T N 4.680 119.325 114.554 0.151 0.000 2.770 118 T HA 0.479 4.820 4.350 -0.014 0.000 0.283 118 T C -0.593 174.217 174.700 0.183 0.000 0.988 118 T CA -0.274 61.933 62.100 0.178 0.000 0.957 118 T CB 1.236 70.231 68.868 0.210 0.000 0.930 118 T HN 0.341 nan 8.240 nan 0.000 0.443 119 V N 4.086 124.095 119.914 0.159 0.000 2.270 119 V HA 0.524 4.635 4.120 -0.014 0.000 0.263 119 V C 0.318 176.477 176.094 0.108 0.000 1.066 119 V CA -0.151 62.224 62.300 0.125 0.000 0.857 119 V CB 0.411 32.294 31.823 0.099 0.000 1.099 119 V HN 0.889 nan 8.190 nan 0.000 0.476 120 S N 2.935 118.707 115.700 0.120 0.000 2.806 120 S HA 0.625 5.087 4.470 -0.014 0.000 0.306 120 S C 0.723 175.295 174.600 -0.047 0.000 1.167 120 S CA 0.029 58.252 58.200 0.037 0.000 0.847 120 S CB 2.469 65.725 63.200 0.093 0.000 1.216 120 S HN 0.410 nan 8.310 nan 0.000 0.532 121 S N 0.215 115.811 115.700 -0.174 0.000 2.593 121 S HA 0.482 4.943 4.470 -0.014 0.000 0.235 121 S C 0.708 175.125 174.600 -0.305 0.000 1.059 121 S CA 0.183 58.281 58.200 -0.170 0.000 0.953 121 S CB 0.261 63.391 63.200 -0.116 0.000 0.897 121 S HN 0.990 nan 8.310 nan 0.000 0.507 122 A N 3.043 125.506 122.820 -0.595 0.000 2.552 122 A HA 0.280 4.591 4.320 -0.014 0.000 0.241 122 A C 0.458 177.657 177.584 -0.641 0.000 1.103 122 A CA 0.369 51.936 52.037 -0.783 0.000 0.789 122 A CB 0.128 18.331 19.000 -1.330 0.000 1.050 122 A HN 0.415 nan 8.150 nan 0.000 0.515 123 K N -0.278 119.983 120.400 -0.231 0.000 2.400 123 K HA 0.499 4.811 4.320 -0.014 0.000 0.246 123 K C -0.791 176.042 176.600 0.388 0.000 0.995 123 K CA -0.693 55.665 56.287 0.117 0.000 0.840 123 K CB 0.512 33.052 32.500 0.066 0.000 1.293 123 K HN 0.459 nan 8.250 nan 0.000 0.445 124 T N 1.815 116.587 114.554 0.363 0.000 2.800 124 T HA 0.002 4.343 4.350 -0.014 0.000 0.283 124 T C -0.190 174.697 174.700 0.312 0.000 0.999 124 T CA 0.924 63.230 62.100 0.342 0.000 1.176 124 T CB -0.170 68.798 68.868 0.166 0.000 0.973 124 T HN 0.557 nan 8.240 nan 0.000 0.519 125 T N 5.917 120.718 114.554 0.411 0.000 3.071 125 T HA 0.473 4.814 4.350 -0.014 0.000 0.311 125 T C -2.743 172.130 174.700 0.289 0.000 1.042 125 T CA -1.843 60.430 62.100 0.288 0.000 1.028 125 T CB 1.506 70.510 68.868 0.228 0.000 1.068 125 T HN 0.219 nan 8.240 nan 0.000 0.451 126 P HA 0.380 nan 4.420 nan 0.000 0.271 126 P C -2.897 174.400 177.300 -0.005 0.000 1.244 126 P CA -1.202 61.968 63.100 0.116 0.000 0.793 126 P CB 0.033 31.804 31.700 0.118 0.000 0.984 127 P HA 0.236 nan 4.420 nan 0.000 0.301 127 P C -0.882 176.367 177.300 -0.085 0.000 1.361 127 P CA -0.741 62.350 63.100 -0.015 0.000 0.994 127 P CB 1.425 33.129 31.700 0.006 0.000 1.234 128 S N 0.881 116.499 115.700 -0.137 0.000 2.465 128 S HA 0.281 4.742 4.470 -0.014 0.000 0.279 128 S C 0.260 174.535 174.600 -0.542 0.000 1.201 128 S CA -0.435 57.545 58.200 -0.368 0.000 1.053 128 S CB 0.145 63.064 63.200 -0.468 0.000 0.953 128 S HN 0.191 nan 8.310 nan 0.000 0.488 129 V N 5.345 124.983 119.914 -0.460 0.000 2.383 129 V HA 0.321 4.432 4.120 -0.014 0.000 0.275 129 V C -1.083 174.785 176.094 -0.377 0.000 1.036 129 V CA -0.524 61.576 62.300 -0.332 0.000 0.889 129 V CB 0.175 31.888 31.823 -0.184 0.000 0.985 129 V HN 0.719 nan 8.190 nan 0.000 0.459 130 Y N 6.731 127.051 120.300 0.033 0.000 2.335 130 Y HA 0.486 5.027 4.550 -0.015 0.000 0.338 130 Y C -2.014 173.919 175.900 0.054 0.000 0.977 130 Y CA -3.294 54.829 58.100 0.038 0.000 1.114 130 Y CB 1.705 40.190 38.460 0.041 0.000 1.182 130 Y HN 0.439 nan 8.280 nan 0.000 0.463 131 P HA 0.219 nan 4.420 nan 0.000 0.275 131 P C -0.902 176.499 177.300 0.169 0.000 1.228 131 P CA -0.156 63.045 63.100 0.169 0.000 0.786 131 P CB 1.553 33.332 31.700 0.132 0.000 0.927 132 L N 2.199 123.530 121.223 0.181 0.000 2.337 132 L HA 0.591 4.923 4.340 -0.014 0.000 0.269 132 L C 0.415 177.356 176.870 0.118 0.000 1.018 132 L CA -0.678 54.245 54.840 0.139 0.000 0.876 132 L CB 1.207 43.353 42.059 0.145 0.000 1.236 132 L HN 0.366 nan 8.230 nan 0.000 0.436 133 A N 4.322 127.194 122.820 0.087 0.000 2.337 133 A HA 0.888 5.199 4.320 -0.014 0.000 0.329 133 A C -2.454 175.158 177.584 0.047 0.000 1.146 133 A CA -1.541 50.537 52.037 0.069 0.000 0.800 133 A CB 0.739 19.779 19.000 0.065 0.000 1.220 133 A HN 0.404 nan 8.150 nan 0.000 0.472 134 P HA 0.248 nan 4.420 nan 0.000 0.267 134 P C 0.755 178.068 177.300 0.021 0.000 1.200 134 P CA 0.417 63.531 63.100 0.024 0.000 0.772 134 P CB 0.573 32.284 31.700 0.019 0.000 0.855 143 M N 2.990 122.586 119.600 -0.005 0.000 2.243 143 M HA 0.663 5.134 4.480 -0.014 0.000 0.324 143 M C -1.113 175.181 176.300 -0.010 0.000 1.031 143 M CA -0.684 54.611 55.300 -0.010 0.000 0.949 143 M CB 2.317 34.911 32.600 -0.010 0.000 1.615 143 M HN 0.294 nan 8.290 nan 0.000 0.430 144 V N 3.233 123.138 119.914 -0.015 0.000 2.495 144 V HA 0.641 4.753 4.120 -0.014 0.000 0.298 144 V C -0.418 175.658 176.094 -0.030 0.000 1.031 144 V CA 0.051 62.342 62.300 -0.015 0.000 0.871 144 V CB 1.956 33.774 31.823 -0.009 0.000 0.988 144 V HN 0.883 nan 8.190 nan 0.000 0.432 145 T N 7.814 122.353 114.554 -0.024 0.000 2.907 145 T HA 0.742 5.084 4.350 -0.014 0.000 0.284 145 T C -0.440 174.238 174.700 -0.038 0.000 1.004 145 T CA -0.235 61.840 62.100 -0.041 0.000 1.063 145 T CB 1.177 70.037 68.868 -0.013 0.000 0.992 145 T HN 0.686 nan 8.240 nan 0.000 0.483 146 L N 0.925 122.098 121.223 -0.084 0.000 2.393 146 L HA 0.838 5.169 4.340 -0.014 0.000 0.260 146 L C 0.476 177.318 176.870 -0.046 0.000 1.002 146 L CA -0.828 53.989 54.840 -0.038 0.000 0.818 146 L CB 2.415 44.451 42.059 -0.037 0.000 1.369 146 L HN 0.828 nan 8.230 nan 0.000 0.412 147 G N -0.775 108.107 108.800 0.137 0.000 3.086 147 G HA2 0.660 4.611 3.960 -0.014 0.000 0.282 147 G HA3 0.660 4.611 3.960 -0.014 0.000 0.282 147 G C -1.968 173.236 174.900 0.506 0.000 1.343 147 G CA -0.568 44.698 45.100 0.277 0.000 0.895 147 G HN 0.726 nan 8.290 nan 0.000 0.557 148 c N -0.641 118.222 118.600 0.438 0.000 3.146 148 c HA 0.602 5.163 4.570 -0.014 0.000 0.405 148 c C -1.785 172.448 174.090 0.238 0.000 1.012 148 c CA -0.743 55.771 56.329 0.309 0.000 1.217 148 c CB 0.305 42.953 42.510 0.230 0.000 1.599 148 c HN 0.905 nan 8.230 nan 0.000 0.567 149 L N 6.274 127.615 121.223 0.196 0.000 2.296 149 L HA 0.801 5.132 4.340 -0.014 0.000 0.286 149 L C -0.590 176.365 176.870 0.142 0.000 1.023 149 L CA -0.067 54.889 54.840 0.192 0.000 0.812 149 L CB 1.804 44.001 42.059 0.231 0.000 1.223 149 L HN 0.585 nan 8.230 nan 0.000 0.421 150 V N 5.612 125.618 119.914 0.154 0.000 2.294 150 V HA 0.436 4.548 4.120 -0.014 0.000 0.272 150 V C -0.009 176.204 176.094 0.199 0.000 1.027 150 V CA -0.607 61.787 62.300 0.156 0.000 0.823 150 V CB 0.718 32.672 31.823 0.218 0.000 1.030 150 V HN 0.742 nan 8.190 nan 0.000 0.457 151 K N 3.172 123.650 120.400 0.131 0.000 2.259 151 K HA 0.653 4.965 4.320 -0.014 0.000 0.252 151 K C 0.687 177.333 176.600 0.077 0.000 0.936 151 K CA 0.071 56.425 56.287 0.111 0.000 0.810 151 K CB 1.737 34.354 32.500 0.195 0.000 1.143 151 K HN 0.856 nan 8.250 nan 0.000 0.427 152 G N 3.299 112.106 108.800 0.010 0.000 2.298 152 G HA2 -0.275 3.676 3.960 -0.014 0.000 0.287 152 G HA3 -0.275 3.676 3.960 -0.014 0.000 0.287 152 G C -0.818 174.125 174.900 0.071 0.000 1.075 152 G CA 0.956 46.067 45.100 0.019 0.000 0.960 152 G HN 0.670 nan 8.290 nan 0.000 0.502 153 Y N -2.003 118.336 120.300 0.065 0.000 2.524 153 Y HA 0.867 5.408 4.550 -0.015 0.000 0.344 153 Y C -0.559 175.487 175.900 0.244 0.000 1.012 153 Y CA -2.608 55.489 58.100 -0.004 0.000 1.068 153 Y CB 1.753 40.011 38.460 -0.338 0.000 1.249 153 Y HN 0.477 nan 8.280 nan 0.000 0.468 154 F N 4.552 124.732 119.950 0.382 0.000 2.635 154 F HA 0.678 5.197 4.527 -0.014 0.000 0.314 154 F C -3.123 172.945 175.800 0.447 0.000 1.119 154 F CA -1.962 56.310 58.000 0.454 0.000 1.000 154 F CB 2.580 41.761 39.000 0.302 0.000 1.278 154 F HN 0.432 nan 8.300 nan 0.000 0.446 155 P HA 0.296 nan 4.420 nan 0.000 0.317 155 P C -1.096 176.059 177.300 -0.241 0.000 1.301 155 P CA -0.344 62.227 63.100 -0.881 0.000 0.799 155 P CB 1.563 32.463 31.700 -1.334 0.000 1.344 156 E N 0.157 120.055 120.200 -0.503 0.000 2.392 156 E HA 0.214 4.555 4.350 -0.014 0.000 0.256 156 E C -1.657 174.824 176.600 -0.198 0.000 1.145 156 E CA -0.872 55.339 56.400 -0.315 0.000 0.929 156 E CB -0.302 29.145 29.700 -0.422 0.000 0.998 156 E HN 0.443 nan 8.360 nan 0.000 0.442 157 P HA 0.391 nan 4.420 nan 0.000 0.304 157 P C -0.938 176.269 177.300 -0.155 0.000 1.310 157 P CA -0.571 62.448 63.100 -0.135 0.000 0.796 157 P CB 1.190 32.828 31.700 -0.102 0.000 1.297 158 V N -0.606 119.196 119.914 -0.186 0.000 2.711 158 V HA 0.266 4.377 4.120 -0.014 0.000 0.304 158 V C -0.306 175.708 176.094 -0.133 0.000 1.097 158 V CA -0.290 61.858 62.300 -0.253 0.000 0.906 158 V CB 2.062 33.542 31.823 -0.572 0.000 1.015 158 V HN 0.571 nan 8.190 nan 0.000 0.427 159 T N 4.570 119.057 114.554 -0.111 0.000 2.799 159 T HA 0.655 4.997 4.350 -0.014 0.000 0.286 159 T C -0.584 174.068 174.700 -0.079 0.000 0.973 159 T CA -0.270 61.785 62.100 -0.075 0.000 1.035 159 T CB 1.411 70.238 68.868 -0.069 0.000 0.932 159 T HN 0.367 nan 8.240 nan 0.000 0.469 160 V N 4.267 124.152 119.914 -0.048 0.000 2.524 160 V HA 0.587 4.698 4.120 -0.014 0.000 0.297 160 V C 0.262 176.338 176.094 -0.030 0.000 1.035 160 V CA -0.773 61.485 62.300 -0.070 0.000 0.867 160 V CB 1.891 33.703 31.823 -0.018 0.000 1.004 160 V HN 1.127 nan 8.190 nan 0.000 0.426 161 T N 0.404 114.891 114.554 -0.112 0.000 2.858 161 T HA 0.773 5.115 4.350 -0.014 0.000 0.285 161 T C -1.462 173.139 174.700 -0.165 0.000 1.052 161 T CA -0.752 61.349 62.100 0.001 0.000 1.009 161 T CB 2.126 70.997 68.868 0.006 0.000 1.241 161 T HN 0.383 nan 8.240 nan 0.000 0.542 162 W N 0.715 122.009 121.300 -0.009 0.000 2.647 162 W HA 0.573 5.224 4.660 -0.014 0.000 0.328 162 W C -0.409 176.106 176.519 -0.005 0.000 1.018 162 W CA -0.378 56.965 57.345 -0.003 0.000 1.245 162 W CB 0.707 30.167 29.460 -0.000 0.000 1.356 162 W HN 0.863 nan 8.180 nan 0.000 0.443 163 N N 1.958 120.740 118.700 0.138 0.000 2.708 163 N HA -0.222 4.509 4.740 -0.014 0.000 0.255 163 N C 0.440 175.984 175.510 0.057 0.000 1.046 163 N CA 1.337 54.442 53.050 0.091 0.000 0.715 163 N CB -1.521 37.040 38.487 0.124 0.000 0.895 163 N HN 0.475 nan 8.380 nan 0.000 0.545 164 S N -2.022 113.687 115.700 0.016 0.000 3.238 164 S HA -0.219 4.242 4.470 -0.014 0.000 0.366 164 S C 1.560 176.173 174.600 0.021 0.000 1.130 164 S CA 2.232 60.434 58.200 0.004 0.000 1.022 164 S CB -1.204 61.994 63.200 -0.003 0.000 0.913 164 S HN 1.517 nan 8.310 nan 0.000 0.545 165 G N -1.090 107.741 108.800 0.052 0.000 2.391 165 G HA2 -0.293 3.658 3.960 -0.014 0.000 0.204 165 G HA3 -0.293 3.658 3.960 -0.014 0.000 0.204 165 G C 0.876 175.807 174.900 0.052 0.000 1.012 165 G CA 0.403 45.534 45.100 0.051 0.000 0.651 165 G HN 1.047 nan 8.290 nan 0.000 0.494 166 S N 0.480 116.209 115.700 0.048 0.000 2.407 166 S HA -0.080 4.382 4.470 -0.014 0.000 0.235 166 S C 1.366 175.989 174.600 0.039 0.000 1.036 166 S CA 1.396 59.618 58.200 0.038 0.000 1.013 166 S CB -0.230 62.992 63.200 0.037 0.000 0.820 166 S HN 0.533 nan 8.310 nan 0.000 0.476 167 L N 1.966 123.230 121.223 0.068 0.000 2.598 167 L HA 0.301 4.632 4.340 -0.014 0.000 0.241 167 L C 1.158 178.044 176.870 0.027 0.000 1.244 167 L CA -0.377 54.491 54.840 0.046 0.000 1.198 167 L CB 0.106 42.212 42.059 0.078 0.000 1.448 167 L HN 0.104 nan 8.230 nan 0.000 0.406 168 S N -0.275 115.428 115.700 0.005 0.000 2.329 168 S HA -0.104 4.358 4.470 -0.014 0.000 0.215 168 S C 1.181 175.742 174.600 -0.065 0.000 1.031 168 S CA 0.705 58.897 58.200 -0.014 0.000 0.985 168 S CB 0.110 63.302 63.200 -0.015 0.000 0.917 168 S HN 0.630 nan 8.310 nan 0.000 0.441 169 S N -0.236 115.421 115.700 -0.072 0.000 2.573 169 S HA 0.389 4.851 4.470 -0.014 0.000 0.277 169 S C 1.221 175.730 174.600 -0.150 0.000 1.346 169 S CA 0.566 58.702 58.200 -0.105 0.000 1.034 169 S CB 0.355 63.510 63.200 -0.075 0.000 0.879 169 S HN 1.003 nan 8.310 nan 0.000 0.528 170 G N 1.478 110.158 108.800 -0.199 0.000 2.184 170 G HA2 -0.213 3.738 3.960 -0.014 0.000 0.264 170 G HA3 -0.213 3.738 3.960 -0.014 0.000 0.264 170 G C 0.072 174.775 174.900 -0.330 0.000 0.975 170 G CA 0.233 45.199 45.100 -0.225 0.000 0.642 170 G HN 1.069 nan 8.290 nan 0.000 0.536 171 V N 1.611 121.298 119.914 -0.380 0.000 2.617 171 V HA 0.704 4.815 4.120 -0.014 0.000 0.298 171 V C 0.096 175.895 176.094 -0.491 0.000 1.048 171 V CA -0.693 61.392 62.300 -0.359 0.000 0.964 171 V CB 1.704 33.409 31.823 -0.198 0.000 1.004 171 V HN 0.363 nan 8.190 nan 0.000 0.466 172 H N 1.416 120.405 119.070 -0.136 0.000 3.096 172 H HA 0.340 4.886 4.556 -0.017 0.000 0.335 172 H C -0.922 174.218 175.328 -0.314 0.000 0.990 172 H CA -0.411 55.461 56.048 -0.294 0.000 1.393 172 H CB 2.060 31.592 29.762 -0.384 0.000 1.742 172 H HN 0.563 nan 8.280 nan 0.000 0.501 173 T N 4.953 119.403 114.554 -0.173 0.000 2.788 173 T HA 0.319 4.660 4.350 -0.014 0.000 0.296 173 T C 0.257 174.855 174.700 -0.171 0.000 1.009 173 T CA -0.524 61.556 62.100 -0.033 0.000 0.949 173 T CB 0.025 68.938 68.868 0.076 0.000 0.946 173 T HN 0.163 nan 8.240 nan 0.000 0.453 174 F N 3.660 123.688 119.950 0.130 0.000 2.429 174 F HA 0.365 4.885 4.527 -0.013 0.000 0.348 174 F C -1.622 174.238 175.800 0.100 0.000 1.109 174 F CA -2.358 55.703 58.000 0.100 0.000 1.232 174 F CB -0.106 38.946 39.000 0.086 0.000 1.157 174 F HN 0.331 nan 8.300 nan 0.000 0.564 175 P HA 0.081 nan 4.420 nan 0.000 0.267 175 P C -0.756 176.669 177.300 0.208 0.000 1.201 175 P CA -0.099 63.107 63.100 0.178 0.000 0.775 175 P CB 0.464 32.252 31.700 0.148 0.000 0.854 176 A N 1.892 124.831 122.820 0.198 0.000 2.287 176 A HA 0.570 4.881 4.320 -0.014 0.000 0.273 176 A C 0.041 177.756 177.584 0.219 0.000 1.091 176 A CA -0.160 52.014 52.037 0.228 0.000 0.817 176 A CB 0.175 19.339 19.000 0.272 0.000 1.069 176 A HN 0.465 nan 8.150 nan 0.000 0.492 177 V N -1.460 118.561 119.914 0.177 0.000 3.102 177 V HA 0.783 4.894 4.120 -0.014 0.000 0.312 177 V C -0.996 175.093 176.094 -0.009 0.000 1.135 177 V CA -1.028 61.328 62.300 0.094 0.000 1.022 177 V CB 1.651 33.501 31.823 0.044 0.000 1.056 177 V HN 0.859 nan 8.190 nan 0.000 0.436 178 L N 2.493 123.650 121.223 -0.109 0.000 2.265 178 L HA 0.523 4.854 4.340 -0.014 0.000 0.289 178 L C 0.692 177.474 176.870 -0.146 0.000 1.033 178 L CA 0.559 55.240 54.840 -0.264 0.000 0.814 178 L CB 0.849 42.724 42.059 -0.306 0.000 1.203 178 L HN 0.939 nan 8.230 nan 0.000 0.423 179 Q N 1.456 121.174 119.800 -0.138 0.000 2.349 179 Q HA 0.277 4.608 4.340 -0.014 0.000 0.455 179 Q C -0.166 175.784 176.000 -0.083 0.000 1.031 179 Q CA 0.149 55.902 55.803 -0.083 0.000 0.693 179 Q CB 0.349 29.051 28.738 -0.060 0.000 3.634 179 Q HN 0.650 nan 8.270 nan 0.000 0.358 180 S N 2.427 118.084 115.700 -0.072 0.000 3.729 180 S HA 0.077 4.538 4.470 -0.014 0.000 0.235 180 S C -0.939 173.611 174.600 -0.084 0.000 1.367 180 S CA -0.102 58.060 58.200 -0.063 0.000 0.907 180 S CB -0.334 62.842 63.200 -0.041 0.000 1.471 180 S HN 0.289 nan 8.310 nan 0.000 0.476 181 D N 1.391 121.726 120.400 -0.108 0.000 2.737 181 D HA -0.176 4.455 4.640 -0.014 0.000 0.233 181 D C -0.372 175.840 176.300 -0.146 0.000 1.155 181 D CA 1.001 54.920 54.000 -0.135 0.000 0.667 181 D CB -0.988 39.740 40.800 -0.121 0.000 1.060 181 D HN 0.448 nan 8.370 nan 0.000 0.427 182 L N -0.914 120.213 121.223 -0.159 0.000 2.582 182 L HA 0.347 4.678 4.340 -0.014 0.000 0.257 182 L C -0.428 176.298 176.870 -0.240 0.000 0.974 182 L CA -1.065 53.712 54.840 -0.106 0.000 0.851 182 L CB 1.530 43.568 42.059 -0.034 0.000 1.424 182 L HN -0.199 nan 8.230 nan 0.000 0.412 183 Y N 0.088 120.250 120.300 -0.231 0.000 2.301 183 Y HA 0.544 5.085 4.550 -0.015 0.000 0.325 183 Y C 0.327 175.831 175.900 -0.661 0.000 1.203 183 Y CA -0.030 57.773 58.100 -0.496 0.000 1.255 183 Y CB 1.745 39.725 38.460 -0.801 0.000 1.232 183 Y HN 0.351 nan 8.280 nan 0.000 0.501 184 T N 4.339 118.770 114.554 -0.205 0.000 3.032 184 T HA 0.602 4.943 4.350 -0.014 0.000 0.312 184 T C -1.463 173.279 174.700 0.070 0.000 1.078 184 T CA -0.746 61.309 62.100 -0.075 0.000 1.028 184 T CB 1.171 70.034 68.868 -0.007 0.000 1.091 184 T HN 0.512 nan 8.240 nan 0.000 0.457 185 L N 0.238 121.567 121.223 0.178 0.000 2.403 185 L HA 1.038 5.369 4.340 -0.014 0.000 0.253 185 L C -0.626 176.381 176.870 0.228 0.000 1.045 185 L CA -0.766 54.210 54.840 0.226 0.000 0.845 185 L CB 1.887 44.120 42.059 0.289 0.000 1.447 185 L HN 0.671 nan 8.230 nan 0.000 0.411 186 S N -0.299 115.562 115.700 0.269 0.000 2.632 186 S HA 0.918 5.379 4.470 -0.014 0.000 0.289 186 S C -0.659 174.218 174.600 0.462 0.000 1.115 186 S CA -0.519 57.851 58.200 0.284 0.000 0.889 186 S CB 1.463 64.751 63.200 0.147 0.000 1.116 186 S HN 1.086 nan 8.310 nan 0.000 0.486 187 S N 0.538 116.516 115.700 0.464 0.000 2.546 187 S HA 0.730 5.192 4.470 -0.014 0.000 0.272 187 S C -1.062 173.838 174.600 0.499 0.000 1.140 187 S CA -0.408 58.116 58.200 0.540 0.000 0.920 187 S CB 1.308 64.834 63.200 0.542 0.000 1.083 187 S HN 1.379 nan 8.310 nan 0.000 0.476 188 S N 3.040 118.957 115.700 0.362 0.000 2.536 188 S HA 0.883 5.345 4.470 -0.014 0.000 0.298 188 S C -0.951 173.510 174.600 -0.232 0.000 1.083 188 S CA -0.619 57.641 58.200 0.100 0.000 0.995 188 S CB 1.633 64.978 63.200 0.242 0.000 1.058 188 S HN 1.095 nan 8.310 nan 0.000 0.488 189 V N 1.832 121.447 119.914 -0.499 0.000 3.007 189 V HA 0.810 4.921 4.120 -0.014 0.000 0.311 189 V C -1.186 174.715 176.094 -0.321 0.000 1.120 189 V CA -0.246 61.705 62.300 -0.582 0.000 0.980 189 V CB 2.465 33.618 31.823 -1.118 0.000 1.033 189 V HN 1.143 nan 8.190 nan 0.000 0.429 190 T N 5.129 119.549 114.554 -0.224 0.000 2.840 190 T HA 0.662 5.003 4.350 -0.014 0.000 0.287 190 T C -0.631 174.004 174.700 -0.107 0.000 0.991 190 T CA -0.311 61.713 62.100 -0.127 0.000 0.964 190 T CB 1.218 70.044 68.868 -0.069 0.000 0.954 190 T HN 1.135 nan 8.240 nan 0.000 0.438 191 V N 1.440 121.305 119.914 -0.082 0.000 3.074 191 V HA 0.857 4.969 4.120 -0.014 0.000 0.314 191 V C -3.094 172.980 176.094 -0.033 0.000 1.117 191 V CA -3.336 58.931 62.300 -0.054 0.000 1.014 191 V CB 1.781 33.577 31.823 -0.045 0.000 1.057 191 V HN 0.465 nan 8.190 nan 0.000 0.438 192 P HA 0.298 nan 4.420 nan 0.000 0.271 192 P C 0.753 178.048 177.300 -0.009 0.000 1.233 192 P CA 0.084 63.176 63.100 -0.014 0.000 0.789 192 P CB 0.671 32.364 31.700 -0.010 0.000 0.951 193 S N 0.006 115.703 115.700 -0.005 0.000 2.382 193 S HA -0.131 4.330 4.470 -0.014 0.000 0.228 193 S C 1.871 176.472 174.600 0.002 0.000 1.027 193 S CA 1.672 59.871 58.200 -0.001 0.000 0.991 193 S CB -0.787 62.413 63.200 0.000 0.000 0.823 193 S HN 0.476 nan 8.310 nan 0.000 0.469 194 S N 2.173 117.874 115.700 0.001 0.000 2.370 194 S HA -0.051 4.410 4.470 -0.014 0.000 0.226 194 S C -0.625 173.979 174.600 0.006 0.000 1.033 194 S CA 1.228 59.430 58.200 0.004 0.000 1.011 194 S CB -1.440 61.762 63.200 0.003 0.000 0.852 194 S HN 0.405 nan 8.310 nan 0.000 0.457 195 P HA -0.047 nan 4.420 nan 0.000 0.216 195 P C 0.734 178.044 177.300 0.016 0.000 1.150 195 P CA 1.163 64.268 63.100 0.009 0.000 0.837 195 P CB 0.212 31.914 31.700 0.003 0.000 0.786 196 R N -1.181 119.327 120.500 0.014 0.000 2.673 196 R HA 0.236 4.568 4.340 -0.014 0.000 0.281 196 R C -2.225 174.087 176.300 0.018 0.000 0.991 196 R CA -2.106 54.007 56.100 0.022 0.000 0.896 196 R CB 1.361 31.676 30.300 0.026 0.000 1.201 196 R HN -0.099 nan 8.270 nan 0.000 0.457 197 P HA -0.057 nan 4.420 nan 0.000 0.242 197 P C 1.034 178.349 177.300 0.025 0.000 1.197 197 P CA 0.450 63.567 63.100 0.028 0.000 0.765 197 P CB 0.447 32.163 31.700 0.027 0.000 0.936 198 S N 0.266 115.978 115.700 0.020 0.000 2.389 198 S HA -0.205 4.257 4.470 -0.014 0.000 0.229 198 S C 0.993 175.605 174.600 0.021 0.000 1.048 198 S CA 1.309 59.520 58.200 0.018 0.000 1.117 198 S CB -0.420 62.789 63.200 0.014 0.000 1.020 198 S HN 0.257 nan 8.310 nan 0.000 0.430 199 E N -0.404 119.811 120.200 0.024 0.000 2.700 199 E HA 0.430 4.771 4.350 -0.014 0.000 0.253 199 E C -0.725 175.898 176.600 0.038 0.000 1.175 199 E CA -0.490 55.927 56.400 0.028 0.000 1.010 199 E CB 0.881 30.598 29.700 0.028 0.000 1.284 199 E HN 0.108 nan 8.360 nan 0.000 0.557 200 T N 0.947 115.527 114.554 0.043 0.000 2.743 200 T HA 0.368 4.710 4.350 -0.014 0.000 0.292 200 T C -0.952 173.796 174.700 0.081 0.000 0.972 200 T CA -0.478 61.655 62.100 0.055 0.000 0.967 200 T CB 0.516 69.409 68.868 0.043 0.000 0.926 200 T HN 0.059 nan 8.240 nan 0.000 0.459 201 V N 4.660 124.641 119.914 0.112 0.000 2.417 201 V HA 0.624 4.736 4.120 -0.014 0.000 0.291 201 V C 0.194 176.428 176.094 0.232 0.000 1.024 201 V CA -0.581 61.834 62.300 0.191 0.000 0.861 201 V CB 1.810 33.755 31.823 0.203 0.000 0.985 201 V HN 0.937 nan 8.190 nan 0.000 0.436 202 T N 2.981 117.676 114.554 0.236 0.000 2.903 202 T HA 0.434 4.775 4.350 -0.014 0.000 0.299 202 T C -0.514 174.027 174.700 -0.265 0.000 1.093 202 T CA -0.519 61.605 62.100 0.039 0.000 1.002 202 T CB 1.579 70.434 68.868 -0.021 0.000 1.127 202 T HN 0.888 nan 8.240 nan 0.000 0.488 203 c N 2.004 120.178 118.600 -0.711 0.000 2.281 203 c HA 0.724 5.286 4.570 -0.014 0.000 0.325 203 c C -0.128 173.605 174.090 -0.595 0.000 1.282 203 c CA -1.473 54.096 56.329 -1.267 0.000 1.640 203 c CB -1.241 40.293 42.510 -1.626 0.000 2.288 203 c HN 0.862 nan 8.230 nan 0.000 0.507 204 N N 1.901 120.322 118.700 -0.465 0.000 2.462 204 N HA 0.462 5.194 4.740 -0.014 0.000 0.242 204 N C -0.366 175.001 175.510 -0.239 0.000 1.010 204 N CA -0.424 52.470 53.050 -0.260 0.000 0.939 204 N CB 1.544 39.929 38.487 -0.170 0.000 1.127 204 N HN 0.840 nan 8.380 nan 0.000 0.509 205 V N 0.486 120.278 119.914 -0.203 0.000 2.483 205 V HA 0.920 5.032 4.120 -0.014 0.000 0.295 205 V C -0.381 175.638 176.094 -0.124 0.000 1.035 205 V CA -0.770 61.430 62.300 -0.166 0.000 0.896 205 V CB 0.963 32.686 31.823 -0.166 0.000 0.986 205 V HN 0.666 nan 8.190 nan 0.000 0.447 206 A N 4.678 127.432 122.820 -0.111 0.000 2.355 206 A HA 0.703 5.015 4.320 -0.014 0.000 0.317 206 A C -0.629 176.916 177.584 -0.064 0.000 1.094 206 A CA -0.588 51.399 52.037 -0.082 0.000 0.764 206 A CB 1.055 20.006 19.000 -0.081 0.000 1.230 206 A HN 1.244 nan 8.150 nan 0.000 0.448 207 H N 3.986 122.952 119.070 -0.174 0.000 2.607 207 H HA 0.262 4.809 4.556 -0.015 0.000 0.248 207 H C -2.369 172.877 175.328 -0.136 0.000 1.355 207 H CA -1.798 54.125 56.048 -0.208 0.000 1.524 207 H CB 1.503 31.129 29.762 -0.226 0.000 1.563 207 H HN 0.381 nan 8.280 nan 0.000 0.509 208 P HA -0.244 nan 4.420 nan 0.000 0.216 208 P C 1.514 178.606 177.300 -0.348 0.000 1.167 208 P CA 2.545 65.485 63.100 -0.266 0.000 0.914 208 P CB 0.142 31.724 31.700 -0.197 0.000 0.793 209 A N -0.420 122.091 122.820 -0.515 0.000 1.997 209 A HA -0.256 4.056 4.320 -0.014 0.000 0.221 209 A C 2.310 179.723 177.584 -0.285 0.000 1.172 209 A CA 2.646 54.456 52.037 -0.379 0.000 0.645 209 A CB -1.583 17.200 19.000 -0.361 0.000 0.813 209 A HN 0.390 nan 8.150 nan 0.000 0.454 210 S N -1.182 114.284 115.700 -0.390 0.000 2.517 210 S HA 0.157 4.618 4.470 -0.014 0.000 0.214 210 S C 0.791 175.356 174.600 -0.058 0.000 0.991 210 S CA 1.052 59.207 58.200 -0.075 0.000 0.906 210 S CB -0.589 62.720 63.200 0.181 0.000 0.789 210 S HN 1.790 nan 8.310 nan 0.000 0.513 211 S N -0.564 115.066 115.700 -0.117 0.000 3.749 211 S HA -0.138 4.324 4.470 -0.014 0.000 0.348 211 S C -0.020 174.556 174.600 -0.040 0.000 1.045 211 S CA 0.706 58.861 58.200 -0.074 0.000 1.051 211 S CB -3.046 60.124 63.200 -0.050 0.000 0.898 211 S HN 0.603 nan 8.310 nan 0.000 0.472 212 T N 1.471 116.009 114.554 -0.026 0.000 2.794 212 T HA 0.689 5.030 4.350 -0.014 0.000 0.280 212 T C -0.216 174.471 174.700 -0.023 0.000 0.987 212 T CA -0.627 61.472 62.100 -0.002 0.000 0.993 212 T CB 1.451 70.346 68.868 0.045 0.000 0.939 212 T HN 0.300 nan 8.240 nan 0.000 0.449 213 K N 1.960 122.340 120.400 -0.034 0.000 2.443 213 K HA 0.763 5.074 4.320 -0.014 0.000 0.252 213 K C -1.400 175.167 176.600 -0.055 0.000 0.933 213 K CA -0.571 55.686 56.287 -0.050 0.000 0.792 213 K CB 2.034 34.505 32.500 -0.048 0.000 1.185 213 K HN 0.357 nan 8.250 nan 0.000 0.425 214 V N 2.532 122.401 119.914 -0.075 0.000 2.733 214 V HA 0.402 4.514 4.120 -0.014 0.000 0.306 214 V C -1.273 174.759 176.094 -0.103 0.000 1.084 214 V CA -0.983 61.270 62.300 -0.080 0.000 0.905 214 V CB 2.331 34.102 31.823 -0.085 0.000 1.010 214 V HN 0.693 nan 8.190 nan 0.000 0.424 215 D N 3.383 123.731 120.400 -0.088 0.000 2.308 215 D HA 0.467 5.099 4.640 -0.014 0.000 0.242 215 D C -0.581 175.666 176.300 -0.089 0.000 1.059 215 D CA -0.496 53.443 54.000 -0.102 0.000 0.830 215 D CB 2.753 43.509 40.800 -0.074 0.000 1.161 215 D HN 0.428 nan 8.370 nan 0.000 0.494 216 K N 1.832 122.163 120.400 -0.115 0.000 2.413 216 K HA 0.226 4.537 4.320 -0.014 0.000 0.257 216 K C -0.728 175.841 176.600 -0.052 0.000 0.946 216 K CA -0.801 55.441 56.287 -0.074 0.000 0.823 216 K CB 1.522 33.975 32.500 -0.079 0.000 1.109 216 K HN 0.115 nan 8.250 nan 0.000 0.427 217 K N 5.786 126.184 120.400 -0.004 0.000 2.227 217 K HA 0.241 4.552 4.320 -0.014 0.000 0.280 217 K C -0.372 176.269 176.600 0.068 0.000 1.041 217 K CA -0.653 55.654 56.287 0.033 0.000 0.905 217 K CB 0.570 33.087 32.500 0.030 0.000 1.068 217 K HN 0.547 nan 8.250 nan 0.000 0.470 218 I N 6.918 127.556 120.570 0.115 0.000 2.311 218 I HA 0.038 4.199 4.170 -0.014 0.000 0.297 218 I C 0.357 176.531 176.117 0.096 0.000 1.131 218 I CA -0.425 60.955 61.300 0.133 0.000 1.289 218 I CB -0.287 37.839 38.000 0.210 0.000 1.446 218 I HN 0.352 nan 8.210 nan 0.000 0.524 219 V N 5.971 125.930 119.914 0.075 0.000 2.743 219 V HA 0.567 4.679 4.120 -0.014 0.000 0.301 219 V C -2.266 173.860 176.094 0.053 0.000 1.057 219 V CA -2.098 60.236 62.300 0.057 0.000 1.006 219 V CB 0.947 32.798 31.823 0.047 0.000 1.024 219 V HN 0.489 nan 8.190 nan 0.000 0.473 220 P HA 0.156 nan 4.420 nan 0.000 0.271 220 P C -0.055 177.264 177.300 0.032 0.000 1.233 220 P CA -0.176 62.946 63.100 0.035 0.000 0.764 220 P CB 0.227 31.944 31.700 0.029 0.000 0.825 221 R N 3.188 123.707 120.500 0.031 0.000 1.568 221 R HA -0.234 4.097 4.340 -0.014 0.000 0.169 221 R C 0.785 177.101 176.300 0.027 0.000 0.451 221 R CA 1.650 57.766 56.100 0.027 0.000 0.345 221 R CB -1.759 28.553 30.300 0.020 0.000 1.666 221 R HN 0.775 nan 8.270 nan 0.000 0.572 222 D N 0.000 120.420 120.400 0.033 0.000 6.856 222 D HA 0.000 4.631 4.640 -0.014 0.000 0.175 222 D CA 0.000 54.020 54.000 0.032 0.000 0.868 222 D CB 0.000 40.819 40.800 0.031 0.000 0.688 222 D HN 0.000 nan 8.370 nan 0.000 0.683