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 3nh7_1_K DATA FIRST_RESID 1 DATA SEQUENCE QVQLVESGGG LVQPGGSLRL ScAASGFTFS NYTLNWVRQA PGKGLEWVSY DATA SEQUENCE TSSSGSLTGY ADSVKGRFTI SRDNSKNTLY LQMNSLRAED TAVYYcARER DATA SEQUENCE WHVRGYFDHW GQGTLVTVSS ASTKGPSVFP LAPSSXXXXX XTAALGcLVK DATA SEQUENCE DYFPEPVTVS WNSGALTSGV HTFPAVLQSS GLYSLSSVVT VPSSSLGTQT DATA SEQUENCE YIcNVNHKPS NTKVDKKVEP K 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 175.964 176.000 -0.061 0.000 1.003 1 Q CA 0.000 55.793 55.803 -0.017 0.000 1.022 1 Q CB 0.000 28.747 28.738 0.015 0.000 1.108 2 V N 2.806 122.599 119.914 -0.202 0.000 2.681 2 V HA -0.020 4.099 4.120 -0.001 0.000 0.306 2 V C 0.386 176.363 176.094 -0.196 0.000 1.077 2 V CA 1.173 63.286 62.300 -0.312 0.000 1.224 2 V CB 0.579 31.785 31.823 -1.027 0.000 0.879 2 V HN 0.159 nan 8.190 nan 0.000 0.494 3 Q N 4.156 123.938 119.800 -0.030 0.000 2.331 3 Q HA 0.676 5.016 4.340 -0.001 0.000 0.272 3 Q C -1.480 174.551 176.000 0.052 0.000 1.062 3 Q CA -0.746 55.060 55.803 0.004 0.000 0.806 3 Q CB 2.653 31.401 28.738 0.016 0.000 1.312 3 Q HN 0.621 nan 8.270 nan 0.000 0.431 4 L N 2.388 123.637 121.223 0.044 0.000 2.441 4 L HA 0.571 4.911 4.340 -0.001 0.000 0.270 4 L C -0.984 175.918 176.870 0.053 0.000 0.973 4 L CA -0.905 53.963 54.840 0.048 0.000 0.842 4 L CB 2.152 44.229 42.059 0.030 0.000 1.239 4 L HN 0.339 nan 8.230 nan 0.000 0.406 5 V N 2.325 122.260 119.914 0.035 0.000 2.444 5 V HA 0.527 4.646 4.120 -0.001 0.000 0.294 5 V C -0.325 175.807 176.094 0.063 0.000 1.022 5 V CA -0.202 62.131 62.300 0.055 0.000 0.850 5 V CB 1.904 33.754 31.823 0.045 0.000 0.992 5 V HN 0.743 nan 8.190 nan 0.000 0.426 6 E N 4.228 124.492 120.200 0.107 0.000 2.349 6 E HA 0.736 5.086 4.350 -0.001 0.000 0.262 6 E C 0.050 176.723 176.600 0.123 0.000 1.088 6 E CA 0.167 56.664 56.400 0.162 0.000 0.899 6 E CB 1.453 31.296 29.700 0.239 0.000 1.044 6 E HN 1.103 nan 8.360 nan 0.000 0.420 7 S N -0.770 115.006 115.700 0.126 0.000 2.636 7 S HA 0.672 5.142 4.470 -0.001 0.000 0.268 7 S C 0.522 175.153 174.600 0.052 0.000 1.159 7 S CA -0.454 57.791 58.200 0.075 0.000 0.815 7 S CB 1.326 64.560 63.200 0.057 0.000 1.130 7 S HN 1.032 nan 8.310 nan 0.000 0.471 8 G N -0.413 108.398 108.800 0.019 0.000 2.194 8 G HA2 0.049 4.008 3.960 -0.001 0.000 0.236 8 G HA3 0.049 4.008 3.960 -0.001 0.000 0.236 8 G C 0.819 175.688 174.900 -0.052 0.000 0.987 8 G CA 0.215 45.303 45.100 -0.020 0.000 0.635 8 G HN 1.686 nan 8.290 nan 0.000 0.520 9 G N -0.214 108.567 108.800 -0.032 0.000 2.732 9 G HA2 0.672 4.631 3.960 -0.001 0.000 0.244 9 G HA3 0.672 4.631 3.960 -0.001 0.000 0.244 9 G C 0.666 175.551 174.900 -0.025 0.000 1.226 9 G CA 1.124 46.202 45.100 -0.037 0.000 0.860 9 G HN 1.813 nan 8.290 nan 0.000 0.583 10 G N -1.302 107.487 108.800 -0.019 0.000 2.320 10 G HA2 0.360 4.320 3.960 -0.001 0.000 0.297 10 G HA3 0.360 4.320 3.960 -0.001 0.000 0.297 10 G C -1.300 173.602 174.900 0.002 0.000 1.344 10 G CA -0.919 44.180 45.100 -0.002 0.000 0.851 10 G HN 0.777 nan 8.290 nan 0.000 0.567 11 L N 0.153 121.385 121.223 0.017 0.000 2.371 11 L HA 0.731 5.071 4.340 -0.001 0.000 0.272 11 L C -0.243 176.629 176.870 0.003 0.000 1.124 11 L CA -0.626 54.229 54.840 0.024 0.000 0.816 11 L CB 1.303 43.393 42.059 0.051 0.000 1.129 11 L HN 0.506 nan 8.230 nan 0.000 0.448 12 V N 2.774 122.686 119.914 -0.003 0.000 2.969 12 V HA 0.289 4.408 4.120 -0.001 0.000 0.304 12 V C -0.763 175.319 176.094 -0.019 0.000 1.192 12 V CA -0.985 61.305 62.300 -0.018 0.000 0.962 12 V CB 1.782 33.584 31.823 -0.034 0.000 1.045 12 V HN 0.693 nan 8.190 nan 0.000 0.428 13 Q N 2.363 122.149 119.800 -0.023 0.000 2.306 13 Q HA 0.373 4.713 4.340 -0.001 0.000 0.241 13 Q C -2.464 173.520 176.000 -0.027 0.000 0.948 13 Q CA -1.658 54.127 55.803 -0.030 0.000 0.886 13 Q CB 1.195 29.915 28.738 -0.030 0.000 1.227 13 Q HN 0.458 nan 8.270 nan 0.000 0.457 14 P HA -0.056 nan 4.420 nan 0.000 0.264 14 P C 0.336 177.625 177.300 -0.018 0.000 1.193 14 P CA 1.024 64.112 63.100 -0.020 0.000 0.763 14 P CB 0.380 32.064 31.700 -0.027 0.000 0.810 15 G N 1.667 110.460 108.800 -0.011 0.000 2.175 15 G HA2 -0.149 3.810 3.960 -0.001 0.000 0.244 15 G HA3 -0.149 3.810 3.960 -0.001 0.000 0.244 15 G C 0.595 175.484 174.900 -0.017 0.000 0.982 15 G CA -0.155 44.938 45.100 -0.012 0.000 0.641 15 G HN 0.886 nan 8.290 nan 0.000 0.527 16 G N -0.361 108.426 108.800 -0.021 0.000 2.543 16 G HA2 0.788 4.747 3.960 -0.001 0.000 0.290 16 G HA3 0.788 4.747 3.960 -0.001 0.000 0.290 16 G C 0.229 175.104 174.900 -0.042 0.000 1.310 16 G CA 0.741 45.822 45.100 -0.032 0.000 1.025 16 G HN 1.610 nan 8.290 nan 0.000 0.502 17 S N -1.588 114.076 115.700 -0.061 0.000 2.627 17 S HA 0.809 5.279 4.470 -0.001 0.000 0.283 17 S C -1.003 173.524 174.600 -0.121 0.000 1.127 17 S CA -0.853 57.291 58.200 -0.093 0.000 0.863 17 S CB 2.021 65.167 63.200 -0.089 0.000 1.121 17 S HN 0.576 nan 8.310 nan 0.000 0.479 18 L N 0.365 121.479 121.223 -0.181 0.000 2.465 18 L HA 0.628 4.968 4.340 -0.001 0.000 0.257 18 L C -1.036 175.686 176.870 -0.247 0.000 0.988 18 L CA -0.643 54.078 54.840 -0.199 0.000 0.827 18 L CB 2.641 44.556 42.059 -0.240 0.000 1.397 18 L HN 0.902 nan 8.230 nan 0.000 0.410 19 R N 2.870 123.250 120.500 -0.200 0.000 2.435 19 R HA 0.574 4.913 4.340 -0.001 0.000 0.308 19 R C -1.454 174.749 176.300 -0.162 0.000 0.975 19 R CA -0.567 55.413 56.100 -0.199 0.000 0.867 19 R CB 1.136 31.353 30.300 -0.138 0.000 1.171 19 R HN 0.531 nan 8.270 nan 0.000 0.470 20 L N 3.019 124.084 121.223 -0.264 0.000 2.371 20 L HA 0.435 4.775 4.340 -0.001 0.000 0.272 20 L C -0.114 176.810 176.870 0.089 0.000 1.124 20 L CA -0.418 54.302 54.840 -0.199 0.000 0.816 20 L CB 1.643 43.352 42.059 -0.584 0.000 1.129 20 L HN 0.672 nan 8.230 nan 0.000 0.448 21 S N 0.846 116.663 115.700 0.194 0.000 2.599 21 S HA 0.621 5.090 4.470 -0.001 0.000 0.294 21 S C -0.778 173.964 174.600 0.238 0.000 1.094 21 S CA -0.764 57.566 58.200 0.215 0.000 0.931 21 S CB 2.198 65.487 63.200 0.149 0.000 1.093 21 S HN 0.809 nan 8.310 nan 0.000 0.488 22 c N 0.994 119.649 118.600 0.092 0.000 2.446 22 c HA 0.876 5.446 4.570 -0.001 0.000 0.329 22 c C 0.017 174.043 174.090 -0.106 0.000 1.166 22 c CA -0.689 55.649 56.329 0.015 0.000 1.341 22 c CB -0.400 42.071 42.510 -0.064 0.000 1.970 22 c HN 1.040 nan 8.230 nan 0.000 0.452 23 A N 3.941 126.706 122.820 -0.092 0.000 2.328 23 A HA 0.781 5.101 4.320 -0.001 0.000 0.284 23 A C 0.441 177.950 177.584 -0.126 0.000 1.160 23 A CA 0.337 52.281 52.037 -0.156 0.000 0.818 23 A CB 0.352 19.285 19.000 -0.112 0.000 1.087 23 A HN 2.216 nan 8.150 nan 0.000 0.504 24 A N 2.446 125.129 122.820 -0.227 0.000 2.325 24 A HA 0.843 5.162 4.320 -0.001 0.000 0.333 24 A C 0.294 177.771 177.584 -0.178 0.000 1.155 24 A CA 0.125 52.112 52.037 -0.083 0.000 0.814 24 A CB 0.836 19.861 19.000 0.041 0.000 1.206 24 A HN 1.895 nan 8.150 nan 0.000 0.482 25 S N -0.328 115.354 115.700 -0.030 0.000 2.671 25 S HA 0.750 5.220 4.470 -0.001 0.000 0.277 25 S C 0.524 175.164 174.600 0.066 0.000 1.165 25 S CA -0.042 58.111 58.200 -0.078 0.000 0.822 25 S CB 1.057 64.225 63.200 -0.054 0.000 1.150 25 S HN 2.578 nan 8.310 nan 0.000 0.479 26 G N 0.004 108.816 108.800 0.021 0.000 2.155 26 G HA2 -0.129 3.831 3.960 -0.001 0.000 0.257 26 G HA3 -0.129 3.831 3.960 -0.001 0.000 0.257 26 G C -0.225 174.805 174.900 0.217 0.000 0.983 26 G CA 0.849 46.004 45.100 0.092 0.000 0.676 26 G HN 1.908 nan 8.290 nan 0.000 0.528 27 F N -2.253 117.689 119.950 -0.012 0.000 2.686 27 F HA 0.747 5.274 4.527 -0.001 0.000 0.311 27 F C -0.216 175.652 175.800 0.114 0.000 1.128 27 F CA -1.074 56.944 58.000 0.031 0.000 0.946 27 F CB 0.975 39.930 39.000 -0.074 0.000 1.336 27 F HN 0.382 nan 8.300 nan 0.000 0.457 28 T N 2.191 116.871 114.554 0.211 0.000 2.776 28 T HA 0.162 4.512 4.350 -0.001 0.000 0.292 28 T C 0.724 175.496 174.700 0.119 0.000 0.921 28 T CA -0.210 61.939 62.100 0.082 0.000 1.038 28 T CB -0.617 68.319 68.868 0.113 0.000 0.910 28 T HN 0.621 nan 8.240 nan 0.000 0.536 29 F N 4.591 124.324 119.950 -0.361 0.000 2.087 29 F HA -0.145 4.381 4.527 -0.001 0.000 0.299 29 F C 2.425 178.261 175.800 0.060 0.000 1.100 29 F CA 2.407 60.221 58.000 -0.310 0.000 1.226 29 F CB -0.488 38.301 39.000 -0.351 0.000 0.983 29 F HN 0.722 nan 8.300 nan 0.000 0.479 30 S N -1.278 114.444 115.700 0.038 0.000 2.701 30 S HA 0.007 4.477 4.470 -0.001 0.000 0.220 30 S C 1.120 175.697 174.600 -0.038 0.000 0.954 30 S CA 0.426 58.598 58.200 -0.046 0.000 0.936 30 S CB -1.003 62.212 63.200 0.024 0.000 0.777 30 S HN 0.588 nan 8.310 nan 0.000 0.518 31 N N -0.528 118.185 118.700 0.023 0.000 2.254 31 N HA 0.199 4.939 4.740 -0.001 0.000 0.190 31 N C -1.020 174.325 175.510 -0.275 0.000 1.107 31 N CA 0.136 53.121 53.050 -0.108 0.000 0.869 31 N CB 0.369 38.793 38.487 -0.105 0.000 0.983 31 N HN 0.385 nan 8.380 nan 0.000 0.487 32 Y N 0.158 120.441 120.300 -0.030 0.000 2.524 32 Y HA 0.283 4.833 4.550 -0.001 0.000 0.344 32 Y C 0.220 176.056 175.900 -0.106 0.000 1.012 32 Y CA -1.084 56.990 58.100 -0.042 0.000 1.068 32 Y CB 1.307 39.782 38.460 0.025 0.000 1.249 32 Y HN -0.223 nan 8.280 nan 0.000 0.468 33 T N 3.693 118.303 114.554 0.094 0.000 2.907 33 T HA 0.434 4.783 4.350 -0.001 0.000 0.298 33 T C -0.484 174.237 174.700 0.035 0.000 1.017 33 T CA -0.566 61.577 62.100 0.071 0.000 1.118 33 T CB 0.434 69.378 68.868 0.126 0.000 0.948 33 T HN 0.201 nan 8.240 nan 0.000 0.531 34 L N 2.718 123.932 121.223 -0.015 0.000 2.319 34 L HA 0.577 4.917 4.340 -0.001 0.000 0.267 34 L C 0.217 177.012 176.870 -0.125 0.000 1.011 34 L CA -0.677 54.086 54.840 -0.129 0.000 0.818 34 L CB 1.768 43.725 42.059 -0.170 0.000 1.316 34 L HN 0.733 nan 8.230 nan 0.000 0.432 35 N N 0.523 119.023 118.700 -0.332 0.000 2.262 35 N HA 0.393 5.132 4.740 -0.001 0.000 0.295 35 N C -1.654 173.584 175.510 -0.453 0.000 1.161 35 N CA -0.471 52.431 53.050 -0.247 0.000 0.767 35 N CB 2.387 40.684 38.487 -0.317 0.000 1.499 35 N HN 0.398 nan 8.380 nan 0.000 0.476 36 W N 0.886 122.129 121.300 -0.096 0.000 2.469 36 W HA 0.570 5.230 4.660 -0.000 0.000 0.320 36 W C -0.201 176.287 176.519 -0.050 0.000 1.086 36 W CA -0.460 56.866 57.345 -0.032 0.000 1.211 36 W CB 1.238 30.730 29.460 0.053 0.000 1.298 36 W HN -0.018 nan 8.180 nan 0.000 0.525 37 V N 3.705 123.796 119.914 0.295 0.000 2.914 37 V HA 0.659 4.779 4.120 -0.001 0.000 0.314 37 V C -0.185 176.147 176.094 0.396 0.000 1.084 37 V CA -1.313 61.193 62.300 0.343 0.000 0.963 37 V CB 2.007 34.089 31.823 0.431 0.000 1.025 37 V HN 0.626 nan 8.190 nan 0.000 0.432 38 R N 2.387 123.016 120.500 0.216 0.000 2.855 38 R HA 0.830 5.170 4.340 -0.001 0.000 0.266 38 R C -1.364 174.967 176.300 0.053 0.000 1.034 38 R CA -0.932 55.124 56.100 -0.074 0.000 0.944 38 R CB 2.328 32.210 30.300 -0.697 0.000 1.219 38 R HN 0.629 nan 8.270 nan 0.000 0.474 39 Q N 1.274 121.054 119.800 -0.034 0.000 2.371 39 Q HA 0.410 4.750 4.340 -0.001 0.000 0.244 39 Q C -1.646 174.364 176.000 0.016 0.000 0.882 39 Q CA -0.479 55.363 55.803 0.066 0.000 0.866 39 Q CB 2.208 31.072 28.738 0.210 0.000 1.399 39 Q HN 0.864 nan 8.270 nan 0.000 0.432 40 A N 4.795 127.626 122.820 0.017 0.000 2.425 40 A HA 0.498 4.818 4.320 -0.001 0.000 0.249 40 A C -2.247 175.364 177.584 0.044 0.000 1.084 40 A CA -0.981 51.071 52.037 0.026 0.000 0.781 40 A CB -0.195 18.822 19.000 0.028 0.000 1.019 40 A HN 0.557 nan 8.150 nan 0.000 0.490 41 P HA 0.026 nan 4.420 nan 0.000 0.257 41 P C 1.113 178.446 177.300 0.054 0.000 1.153 41 P CA 2.282 65.416 63.100 0.057 0.000 0.762 41 P CB 0.090 31.826 31.700 0.059 0.000 0.743 42 G N 1.724 110.558 108.800 0.057 0.000 2.196 42 G HA2 -0.268 3.692 3.960 -0.001 0.000 0.268 42 G HA3 -0.268 3.692 3.960 -0.001 0.000 0.268 42 G C 0.458 175.386 174.900 0.046 0.000 0.975 42 G CA 0.360 45.491 45.100 0.051 0.000 0.648 42 G HN 0.494 nan 8.290 nan 0.000 0.538 43 K N 0.146 120.575 120.400 0.048 0.000 2.502 43 K HA 0.691 5.011 4.320 -0.001 0.000 0.256 43 K C 1.092 177.724 176.600 0.054 0.000 1.053 43 K CA 0.035 56.350 56.287 0.047 0.000 1.002 43 K CB 0.233 32.759 32.500 0.044 0.000 1.384 43 K HN 0.294 nan 8.250 nan 0.000 0.537 44 G N 0.023 108.858 108.800 0.058 0.000 2.537 44 G HA2 0.467 4.427 3.960 -0.001 0.000 0.297 44 G HA3 0.467 4.427 3.960 -0.001 0.000 0.297 44 G C -0.389 174.569 174.900 0.097 0.000 1.310 44 G CA -0.738 44.402 45.100 0.066 0.000 1.027 44 G HN 0.272 nan 8.290 nan 0.000 0.505 45 L N 0.013 121.306 121.223 0.116 0.000 2.349 45 L HA 0.386 4.726 4.340 -0.001 0.000 0.275 45 L C 0.301 177.296 176.870 0.208 0.000 1.115 45 L CA -0.072 54.879 54.840 0.185 0.000 0.820 45 L CB 1.178 43.363 42.059 0.210 0.000 1.135 45 L HN 0.543 nan 8.230 nan 0.000 0.445 46 E N 2.782 123.123 120.200 0.235 0.000 2.244 46 E HA 0.115 4.465 4.350 -0.001 0.000 0.260 46 E C -1.359 175.436 176.600 0.325 0.000 0.884 46 E CA -0.801 55.747 56.400 0.245 0.000 0.777 46 E CB 1.211 31.004 29.700 0.155 0.000 1.197 46 E HN 0.474 nan 8.360 nan 0.000 0.416 47 W N 5.374 126.809 121.300 0.224 0.000 2.193 47 W HA 0.118 4.777 4.660 -0.001 0.000 0.338 47 W C -0.323 176.339 176.519 0.238 0.000 1.310 47 W CA 0.208 57.706 57.345 0.254 0.000 1.243 47 W CB 0.915 30.530 29.460 0.258 0.000 1.165 47 W HN 0.391 nan 8.180 nan 0.000 0.566 48 V N 3.425 122.925 119.914 -0.689 0.000 2.996 48 V HA 0.202 4.322 4.120 -0.001 0.000 0.235 48 V C 0.252 175.733 176.094 -1.021 0.000 1.205 48 V CA 0.952 62.931 62.300 -0.535 0.000 1.225 48 V CB 0.320 32.144 31.823 0.003 0.000 0.995 48 V HN 0.592 nan 8.190 nan 0.000 0.484 49 S N -0.826 114.165 115.700 -1.181 0.000 2.578 49 S HA 0.599 5.069 4.470 -0.001 0.000 0.272 49 S C -2.089 172.538 174.600 0.045 0.000 1.145 49 S CA -0.502 57.283 58.200 -0.691 0.000 0.835 49 S CB 1.737 64.753 63.200 -0.306 0.000 1.104 49 S HN 0.501 nan 8.310 nan 0.000 0.458 50 Y N -0.049 120.342 120.300 0.152 0.000 2.553 50 Y HA 0.841 5.391 4.550 -0.000 0.000 0.347 50 Y C -0.875 175.062 175.900 0.062 0.000 1.019 50 Y CA -0.769 57.452 58.100 0.202 0.000 1.032 50 Y CB 1.580 40.255 38.460 0.359 0.000 1.284 50 Y HN 0.557 nan 8.280 nan 0.000 0.466 51 T N 1.563 116.150 114.554 0.054 0.000 2.841 51 T HA 0.470 4.820 4.350 -0.001 0.000 0.285 51 T C -0.345 174.466 174.700 0.185 0.000 0.991 51 T CA -0.831 61.249 62.100 -0.033 0.000 0.966 51 T CB 1.084 69.954 68.868 0.004 0.000 0.962 51 T HN 0.922 nan 8.240 nan 0.000 0.438 52 S N 2.219 118.054 115.700 0.226 0.000 2.580 52 S HA 0.057 4.526 4.470 -0.001 0.000 0.261 52 S C 1.859 176.478 174.600 0.032 0.000 1.366 52 S CA -0.078 58.221 58.200 0.165 0.000 0.996 52 S CB 0.181 63.465 63.200 0.141 0.000 0.902 52 S HN 0.907 nan 8.310 nan 0.000 0.566 53 S N 1.052 116.740 115.700 -0.020 0.000 2.372 53 S HA -0.230 4.240 4.470 -0.001 0.000 0.227 53 S C 1.925 176.488 174.600 -0.062 0.000 1.044 53 S CA 1.500 59.657 58.200 -0.073 0.000 1.050 53 S CB -1.428 61.716 63.200 -0.093 0.000 0.901 53 S HN 1.231 nan 8.310 nan 0.000 0.447 54 S N 0.723 116.404 115.700 -0.031 0.000 2.562 54 S HA 0.376 4.846 4.470 -0.001 0.000 0.221 54 S C 1.658 176.263 174.600 0.007 0.000 0.975 54 S CA 0.757 58.950 58.200 -0.012 0.000 0.918 54 S CB -0.714 62.481 63.200 -0.008 0.000 0.772 54 S HN 1.599 nan 8.310 nan 0.000 0.531 55 G N 1.196 110.002 108.800 0.009 0.000 2.168 55 G HA2 -0.361 3.599 3.960 -0.001 0.000 0.263 55 G HA3 -0.361 3.599 3.960 -0.001 0.000 0.263 55 G C 1.045 175.958 174.900 0.022 0.000 0.977 55 G CA 0.974 46.086 45.100 0.021 0.000 0.659 55 G HN 1.387 nan 8.290 nan 0.000 0.533 56 S N -1.444 114.270 115.700 0.023 0.000 2.489 56 S HA 0.467 4.937 4.470 -0.001 0.000 0.228 56 S C 0.805 175.421 174.600 0.027 0.000 0.995 56 S CA 0.694 58.909 58.200 0.025 0.000 0.934 56 S CB 0.268 63.482 63.200 0.023 0.000 0.771 56 S HN 0.387 nan 8.310 nan 0.000 0.522 57 L N 1.157 122.400 121.223 0.033 0.000 2.334 57 L HA 0.760 5.099 4.340 -0.001 0.000 0.276 57 L C 0.015 176.806 176.870 -0.133 0.000 1.014 57 L CA 0.087 54.953 54.840 0.043 0.000 0.815 57 L CB 1.496 43.660 42.059 0.175 0.000 1.268 57 L HN 0.128 nan 8.230 nan 0.000 0.428 58 T N 0.860 115.228 114.554 -0.311 0.000 2.942 58 T HA 0.807 5.156 4.350 -0.001 0.000 0.327 58 T C -0.948 173.372 174.700 -0.633 0.000 1.360 58 T CA -0.498 61.238 62.100 -0.606 0.000 1.055 58 T CB 1.959 70.690 68.868 -0.228 0.000 1.261 58 T HN 0.876 nan 8.240 nan 0.000 0.485 59 G N 1.532 109.813 108.800 -0.865 0.000 2.732 59 G HA2 0.661 4.621 3.960 -0.001 0.000 0.296 59 G HA3 0.661 4.621 3.960 -0.001 0.000 0.296 59 G C -2.524 172.186 174.900 -0.318 0.000 1.448 59 G CA -0.449 44.520 45.100 -0.219 0.000 0.911 59 G HN 0.539 nan 8.290 nan 0.000 0.528 60 Y N -0.188 120.265 120.300 0.256 0.000 2.562 60 Y HA 0.689 5.238 4.550 -0.000 0.000 0.345 60 Y C 0.534 176.496 175.900 0.104 0.000 1.045 60 Y CA -0.665 57.437 58.100 0.003 0.000 1.028 60 Y CB 2.382 40.840 38.460 -0.003 0.000 1.297 60 Y HN 0.865 nan 8.280 nan 0.000 0.463 61 A N 1.108 123.972 122.820 0.074 0.000 2.388 61 A HA 0.212 4.532 4.320 -0.001 0.000 0.257 61 A C 0.710 178.379 177.584 0.142 0.000 1.095 61 A CA -0.306 51.854 52.037 0.205 0.000 0.791 61 A CB 0.137 19.196 19.000 0.098 0.000 1.029 61 A HN 0.899 nan 8.150 nan 0.000 0.489 62 D N 1.385 121.877 120.400 0.153 0.000 2.191 62 D HA -0.195 4.445 4.640 -0.001 0.000 0.195 62 D C 2.230 178.532 176.300 0.003 0.000 1.003 62 D CA 2.285 56.332 54.000 0.078 0.000 0.867 62 D CB -0.167 40.679 40.800 0.077 0.000 0.926 62 D HN 0.694 nan 8.370 nan 0.000 0.450 63 S N -0.459 115.235 115.700 -0.010 0.000 2.555 63 S HA -0.065 4.404 4.470 -0.001 0.000 0.230 63 S C 1.741 176.216 174.600 -0.209 0.000 0.978 63 S CA 1.016 59.170 58.200 -0.077 0.000 0.934 63 S CB 0.029 63.202 63.200 -0.046 0.000 0.766 63 S HN 0.252 nan 8.310 nan 0.000 0.533 64 V N -3.535 116.223 119.914 -0.259 0.000 3.411 64 V HA 0.436 4.555 4.120 -0.001 0.000 0.287 64 V C 0.314 176.185 176.094 -0.372 0.000 1.543 64 V CA -0.609 61.366 62.300 -0.542 0.000 1.028 64 V CB -0.588 30.695 31.823 -0.900 0.000 0.840 64 V HN 0.203 nan 8.190 nan 0.000 0.435 65 K N 1.650 121.930 120.400 -0.201 0.000 2.511 65 K HA 0.198 4.517 4.320 -0.001 0.000 0.277 65 K C 1.412 177.856 176.600 -0.260 0.000 1.025 65 K CA 1.560 57.707 56.287 -0.233 0.000 1.112 65 K CB -0.073 32.389 32.500 -0.063 0.000 0.859 65 K HN 1.002 nan 8.250 nan 0.000 0.485 66 G N 3.654 112.247 108.800 -0.345 0.000 2.253 66 G HA2 -0.320 3.640 3.960 -0.001 0.000 0.251 66 G HA3 -0.320 3.640 3.960 -0.001 0.000 0.251 66 G C 0.899 175.710 174.900 -0.149 0.000 0.998 66 G CA 0.483 45.454 45.100 -0.215 0.000 0.621 66 G HN 0.714 nan 8.290 nan 0.000 0.524 67 R N -1.313 119.103 120.500 -0.141 0.000 2.250 67 R HA 0.374 4.714 4.340 -0.001 0.000 0.194 67 R C 0.070 176.512 176.300 0.236 0.000 0.927 67 R CA 0.298 56.397 56.100 -0.001 0.000 1.052 67 R CB 0.358 30.621 30.300 -0.061 0.000 1.055 67 R HN 0.264 nan 8.270 nan 0.000 0.537 68 F N 0.612 120.441 119.950 -0.203 0.000 2.480 68 F HA 0.397 4.923 4.527 -0.001 0.000 0.329 68 F C 0.023 175.716 175.800 -0.178 0.000 1.091 68 F CA -1.172 56.734 58.000 -0.156 0.000 0.972 68 F CB 2.126 41.077 39.000 -0.081 0.000 1.150 68 F HN -0.312 nan 8.300 nan 0.000 0.467 69 T N 4.518 119.139 114.554 0.111 0.000 2.890 69 T HA 0.474 4.824 4.350 -0.001 0.000 0.295 69 T C -0.296 174.541 174.700 0.227 0.000 0.993 69 T CA -0.381 61.823 62.100 0.173 0.000 0.979 69 T CB 1.463 70.367 68.868 0.060 0.000 0.967 69 T HN 0.469 nan 8.240 nan 0.000 0.441 70 I N 3.331 124.122 120.570 0.369 0.000 2.612 70 I HA 0.646 4.816 4.170 -0.001 0.000 0.295 70 I C 0.075 176.316 176.117 0.207 0.000 1.011 70 I CA 0.309 61.755 61.300 0.243 0.000 1.326 70 I CB 0.781 38.870 38.000 0.148 0.000 1.427 70 I HN 0.867 nan 8.210 nan 0.000 0.537 71 S N 5.546 121.395 115.700 0.248 0.000 2.636 71 S HA 0.711 5.181 4.470 -0.001 0.000 0.268 71 S C -1.118 173.666 174.600 0.307 0.000 1.159 71 S CA -1.171 57.168 58.200 0.232 0.000 0.815 71 S CB 1.848 65.172 63.200 0.206 0.000 1.130 71 S HN 0.849 nan 8.310 nan 0.000 0.471 72 R N -0.400 120.263 120.500 0.272 0.000 2.774 72 R HA 0.807 5.147 4.340 -0.001 0.000 0.272 72 R C -2.197 174.290 176.300 0.311 0.000 1.000 72 R CA -0.774 55.504 56.100 0.297 0.000 0.906 72 R CB 1.232 31.664 30.300 0.220 0.000 1.227 72 R HN 0.538 nan 8.270 nan 0.000 0.468 73 D N 0.635 121.228 120.400 0.321 0.000 2.454 73 D HA 0.245 4.885 4.640 -0.001 0.000 0.247 73 D C -0.458 175.982 176.300 0.234 0.000 1.129 73 D CA -0.582 53.571 54.000 0.255 0.000 0.877 73 D CB 1.155 42.123 40.800 0.279 0.000 1.082 73 D HN 0.552 nan 8.370 nan 0.000 0.537 74 N N 1.327 120.169 118.700 0.237 0.000 2.459 74 N HA -0.075 4.665 4.740 -0.001 0.000 0.181 74 N C 1.388 176.970 175.510 0.120 0.000 1.046 74 N CA 0.325 53.529 53.050 0.257 0.000 0.904 74 N CB 0.313 38.916 38.487 0.194 0.000 0.964 74 N HN 0.259 nan 8.380 nan 0.000 0.444 75 S N 0.988 116.732 115.700 0.073 0.000 2.335 75 S HA -0.025 4.444 4.470 -0.001 0.000 0.216 75 S C 1.037 175.625 174.600 -0.020 0.000 1.032 75 S CA 1.037 59.254 58.200 0.027 0.000 1.000 75 S CB 0.097 63.316 63.200 0.032 0.000 0.928 75 S HN 0.332 nan 8.310 nan 0.000 0.434 76 K N 1.385 121.769 120.400 -0.027 0.000 2.332 76 K HA 0.188 4.508 4.320 -0.001 0.000 0.246 76 K C -0.263 176.203 176.600 -0.223 0.000 1.066 76 K CA -0.117 56.115 56.287 -0.092 0.000 0.898 76 K CB 0.101 32.574 32.500 -0.044 0.000 1.192 76 K HN 0.002 nan 8.250 nan 0.000 0.509 77 N N 0.703 119.158 118.700 -0.410 0.000 2.696 77 N HA 0.185 4.925 4.740 -0.001 0.000 0.308 77 N C -1.622 173.190 175.510 -1.163 0.000 1.915 77 N CA -0.043 52.449 53.050 -0.929 0.000 0.906 77 N CB 1.099 39.122 38.487 -0.775 0.000 1.284 77 N HN 0.375 nan 8.380 nan 0.000 0.488 78 T N 0.200 114.291 114.554 -0.771 0.000 2.876 78 T HA 0.489 4.839 4.350 -0.001 0.000 0.289 78 T C -0.480 174.012 174.700 -0.345 0.000 1.014 78 T CA -0.505 61.263 62.100 -0.554 0.000 0.986 78 T CB 2.259 70.812 68.868 -0.524 0.000 1.021 78 T HN 0.070 nan 8.240 nan 0.000 0.458 79 L N 2.475 123.544 121.223 -0.258 0.000 2.334 79 L HA 0.761 5.101 4.340 -0.001 0.000 0.272 79 L C -1.757 174.983 176.870 -0.217 0.000 1.020 79 L CA -0.539 54.263 54.840 -0.064 0.000 0.812 79 L CB 0.991 43.081 42.059 0.052 0.000 1.264 79 L HN 0.686 nan 8.230 nan 0.000 0.439 80 Y N 3.466 123.987 120.300 0.369 0.000 2.576 80 Y HA 0.690 5.240 4.550 -0.000 0.000 0.346 80 Y C -1.091 174.957 175.900 0.247 0.000 1.018 80 Y CA -0.897 57.376 58.100 0.289 0.000 1.050 80 Y CB 2.035 40.566 38.460 0.118 0.000 1.280 80 Y HN 0.503 nan 8.280 nan 0.000 0.474 81 L N 2.601 123.838 121.223 0.024 0.000 2.457 81 L HA 0.460 4.800 4.340 -0.001 0.000 0.266 81 L C -1.140 175.510 176.870 -0.367 0.000 0.979 81 L CA -0.595 54.026 54.840 -0.366 0.000 0.857 81 L CB 1.478 42.810 42.059 -1.211 0.000 1.213 81 L HN 0.640 nan 8.230 nan 0.000 0.418 82 Q N 4.662 124.327 119.800 -0.225 0.000 2.294 82 Q HA 0.563 4.903 4.340 -0.001 0.000 0.257 82 Q C -1.286 174.493 176.000 -0.370 0.000 0.955 82 Q CA 0.499 56.152 55.803 -0.250 0.000 0.936 82 Q CB 1.007 29.663 28.738 -0.136 0.000 1.188 82 Q HN 0.677 nan 8.270 nan 0.000 0.420 83 M N 4.113 123.412 119.600 -0.502 0.000 2.078 83 M HA 0.423 4.902 4.480 -0.001 0.000 0.320 83 M C -0.768 175.397 176.300 -0.224 0.000 0.969 83 M CA -0.123 54.767 55.300 -0.684 0.000 0.929 83 M CB 1.467 33.401 32.600 -1.110 0.000 1.504 83 M HN 0.609 nan 8.290 nan 0.000 0.419 84 N N -0.115 118.588 118.700 0.005 0.000 2.525 84 N HA 0.492 5.232 4.740 -0.001 0.000 0.288 84 N C -0.472 175.086 175.510 0.080 0.000 1.242 84 N CA -0.952 52.108 53.050 0.016 0.000 0.905 84 N CB 1.492 39.975 38.487 -0.007 0.000 1.258 84 N HN 0.605 nan 8.380 nan 0.000 0.551 85 S N 0.119 115.836 115.700 0.028 0.000 3.550 85 S HA -0.166 4.304 4.470 -0.001 0.000 0.372 85 S C 0.002 174.633 174.600 0.051 0.000 0.966 85 S CA 0.128 58.343 58.200 0.025 0.000 1.229 85 S CB -1.594 61.612 63.200 0.009 0.000 0.917 85 S HN 0.344 nan 8.310 nan 0.000 0.496 86 L N 0.946 122.203 121.223 0.058 0.000 2.483 86 L HA 0.235 4.575 4.340 -0.001 0.000 0.276 86 L C 1.202 178.098 176.870 0.043 0.000 1.213 86 L CA 0.498 55.386 54.840 0.081 0.000 0.843 86 L CB 0.290 42.376 42.059 0.046 0.000 1.107 86 L HN 0.342 nan 8.230 nan 0.000 0.487 87 R N 1.252 121.784 120.500 0.052 0.000 2.854 87 R HA 0.467 4.807 4.340 -0.001 0.000 0.271 87 R C 0.708 177.026 176.300 0.029 0.000 0.996 87 R CA -0.424 55.690 56.100 0.023 0.000 0.961 87 R CB 1.505 31.810 30.300 0.009 0.000 1.182 87 R HN 0.729 nan 8.270 nan 0.000 0.479 88 A N 1.338 124.162 122.820 0.006 0.000 1.948 88 A HA -0.232 4.088 4.320 -0.001 0.000 0.220 88 A C 1.527 179.126 177.584 0.024 0.000 1.177 88 A CA 1.818 53.857 52.037 0.004 0.000 0.636 88 A CB -0.369 18.619 19.000 -0.021 0.000 0.815 88 A HN 0.776 nan 8.150 nan 0.000 0.449 89 E N 0.467 120.680 120.200 0.023 0.000 2.265 89 E HA -0.123 4.226 4.350 -0.001 0.000 0.196 89 E C 1.061 177.701 176.600 0.066 0.000 0.996 89 E CA 1.149 57.567 56.400 0.030 0.000 0.832 89 E CB -0.162 29.545 29.700 0.012 0.000 0.756 89 E HN 0.585 nan 8.360 nan 0.000 0.491 90 D N -0.078 120.386 120.400 0.107 0.000 2.355 90 D HA -0.055 4.585 4.640 -0.001 0.000 0.218 90 D C 0.421 176.874 176.300 0.254 0.000 1.004 90 D CA 0.514 54.647 54.000 0.221 0.000 0.880 90 D CB -0.148 40.829 40.800 0.296 0.000 0.911 90 D HN 0.138 nan 8.370 nan 0.000 0.528 91 T N -0.022 114.622 114.554 0.150 0.000 2.817 91 T HA 0.428 4.777 4.350 -0.001 0.000 0.295 91 T C -0.177 174.596 174.700 0.122 0.000 0.958 91 T CA -0.260 61.927 62.100 0.146 0.000 1.157 91 T CB 0.563 69.481 68.868 0.083 0.000 0.898 91 T HN 0.097 nan 8.240 nan 0.000 0.536 92 A N 4.043 126.958 122.820 0.159 0.000 2.540 92 A HA 0.609 4.929 4.320 -0.001 0.000 0.291 92 A C -0.826 176.772 177.584 0.024 0.000 1.083 92 A CA -0.822 51.217 52.037 0.004 0.000 0.650 92 A CB 1.009 19.889 19.000 -0.200 0.000 1.292 92 A HN 0.781 nan 8.150 nan 0.000 0.435 93 V N 1.097 120.966 119.914 -0.075 0.000 2.461 93 V HA 0.367 4.486 4.120 -0.001 0.000 0.275 93 V C -1.095 174.820 176.094 -0.299 0.000 1.047 93 V CA 0.275 62.500 62.300 -0.126 0.000 0.955 93 V CB 0.421 32.128 31.823 -0.193 0.000 0.988 93 V HN 0.627 nan 8.190 nan 0.000 0.471 94 Y N 4.605 124.794 120.300 -0.185 0.000 2.331 94 Y HA 0.554 5.103 4.550 -0.001 0.000 0.338 94 Y C -0.364 175.550 175.900 0.023 0.000 0.992 94 Y CA -0.589 57.507 58.100 -0.007 0.000 1.121 94 Y CB 1.277 39.758 38.460 0.035 0.000 1.184 94 Y HN 0.521 nan 8.280 nan 0.000 0.469 95 Y N 2.115 122.713 120.300 0.497 0.000 2.352 95 Y HA 0.439 4.989 4.550 -0.000 0.000 0.339 95 Y C 0.245 176.190 175.900 0.075 0.000 0.992 95 Y CA -1.542 56.764 58.100 0.344 0.000 1.100 95 Y CB 1.076 39.793 38.460 0.428 0.000 1.192 95 Y HN 0.716 nan 8.280 nan 0.000 0.458 96 c N 1.432 119.963 118.600 -0.116 0.000 2.463 96 c HA 0.966 5.536 4.570 -0.001 0.000 0.380 96 c C 0.169 173.995 174.090 -0.441 0.000 1.264 96 c CA -0.634 55.314 56.329 -0.635 0.000 2.161 96 c CB -0.382 41.519 42.510 -1.015 0.000 2.515 96 c HN 0.984 nan 8.230 nan 0.000 0.565 97 A N 3.922 126.339 122.820 -0.672 0.000 2.422 97 A HA 0.760 5.079 4.320 -0.001 0.000 0.302 97 A C -0.375 176.816 177.584 -0.654 0.000 1.041 97 A CA -0.665 50.852 52.037 -0.867 0.000 0.708 97 A CB 0.900 18.911 19.000 -1.648 0.000 1.257 97 A HN 1.029 nan 8.150 nan 0.000 0.414 98 R N 1.424 121.644 120.500 -0.467 0.000 2.340 98 R HA 0.314 4.653 4.340 -0.001 0.000 0.300 98 R C -0.252 175.946 176.300 -0.169 0.000 1.069 98 R CA -0.108 55.795 56.100 -0.329 0.000 0.984 98 R CB 0.602 30.629 30.300 -0.454 0.000 1.003 98 R HN 0.829 nan 8.270 nan 0.000 0.459 99 E N 3.539 123.733 120.200 -0.010 0.000 2.227 99 E HA 0.167 4.517 4.350 -0.001 0.000 0.282 99 E C -0.927 175.758 176.600 0.143 0.000 1.015 99 E CA -0.552 55.954 56.400 0.176 0.000 0.823 99 E CB 0.917 30.784 29.700 0.278 0.000 1.081 99 E HN 0.487 nan 8.360 nan 0.000 0.396 100 R N 3.748 124.198 120.500 -0.083 0.000 2.771 100 R HA 0.462 4.802 4.340 -0.001 0.000 0.274 100 R C -1.798 174.362 176.300 -0.233 0.000 0.987 100 R CA -0.698 55.345 56.100 -0.096 0.000 0.908 100 R CB 0.990 31.162 30.300 -0.214 0.000 1.213 100 R HN 0.475 nan 8.270 nan 0.000 0.468 101 W N 1.502 122.659 121.300 -0.238 0.000 2.819 101 W HA 0.376 5.036 4.660 -0.001 0.000 0.337 101 W C 0.306 176.936 176.519 0.185 0.000 1.077 101 W CA -0.410 56.911 57.345 -0.039 0.000 1.226 101 W CB 1.481 30.919 29.460 -0.036 0.000 1.419 101 W HN 0.760 nan 8.180 nan 0.000 0.502 102 H N 0.292 119.600 119.070 0.396 0.000 3.500 102 H HA 0.207 4.763 4.556 -0.001 0.000 0.231 102 H C 1.457 176.911 175.328 0.210 0.000 1.357 102 H CA 1.673 57.881 56.048 0.267 0.000 1.785 102 H CB -0.110 29.779 29.762 0.211 0.000 1.552 102 H HN 0.080 nan 8.280 nan 0.000 0.522 103 V N 0.960 120.869 119.914 -0.007 0.000 2.379 103 V HA 0.052 4.172 4.120 -0.001 0.000 0.245 103 V C 0.938 177.075 176.094 0.071 0.000 1.044 103 V CA 1.413 63.707 62.300 -0.010 0.000 1.036 103 V CB -0.369 31.420 31.823 -0.056 0.000 0.664 103 V HN 0.318 nan 8.190 nan 0.000 0.453 104 R N -0.921 119.528 120.500 -0.084 0.000 2.869 104 R HA 0.532 4.872 4.340 -0.001 0.000 0.263 104 R C -0.038 175.734 176.300 -0.880 0.000 1.066 104 R CA -0.093 55.643 56.100 -0.606 0.000 0.960 104 R CB 0.925 30.907 30.300 -0.531 0.000 1.221 104 R HN 0.276 nan 8.270 nan 0.000 0.474 105 G N 0.319 107.995 108.800 -1.873 0.000 2.569 105 G HA2 0.407 4.366 3.960 -0.001 0.000 0.249 105 G HA3 0.407 4.366 3.960 -0.001 0.000 0.249 105 G C -0.937 173.670 174.900 -0.489 0.000 1.216 105 G CA 0.064 44.310 45.100 -1.424 0.000 0.845 105 G HN 0.557 nan 8.290 nan 0.000 0.568 106 Y N -1.865 118.204 120.300 -0.385 0.000 2.624 106 Y HA 0.601 5.151 4.550 -0.000 0.000 0.334 106 Y C -1.603 174.242 175.900 -0.091 0.000 1.155 106 Y CA -2.153 55.745 58.100 -0.336 0.000 1.046 106 Y CB 1.091 39.431 38.460 -0.200 0.000 1.316 106 Y HN 0.310 nan 8.280 nan 0.000 0.457 107 F N 3.019 123.019 119.950 0.083 0.000 2.368 107 F HA 0.254 4.781 4.527 -0.001 0.000 0.362 107 F C 0.675 176.530 175.800 0.092 0.000 1.137 107 F CA -1.706 56.248 58.000 -0.076 0.000 1.161 107 F CB 0.678 39.513 39.000 -0.274 0.000 1.265 107 F HN 0.700 nan 8.300 nan 0.000 0.530 108 D N 0.457 120.938 120.400 0.134 0.000 2.354 108 D HA -0.010 4.629 4.640 -0.001 0.000 0.209 108 D C -0.125 176.007 176.300 -0.279 0.000 1.015 108 D CA 0.507 54.534 54.000 0.046 0.000 0.867 108 D CB -0.246 40.578 40.800 0.040 0.000 0.933 108 D HN 0.520 nan 8.370 nan 0.000 0.520 109 H N -1.820 117.281 119.070 0.052 0.000 2.947 109 H HA 0.430 4.986 4.556 -0.001 0.000 0.354 109 H C -1.527 173.778 175.328 -0.040 0.000 1.085 109 H CA -0.807 55.269 56.048 0.047 0.000 1.253 109 H CB 1.150 30.827 29.762 -0.142 0.000 1.757 109 H HN -0.103 nan 8.280 nan 0.000 0.523 110 W N 1.632 122.968 121.300 0.061 0.000 2.819 110 W HA 0.568 5.228 4.660 -0.000 0.000 0.337 110 W C 0.622 177.178 176.519 0.062 0.000 1.077 110 W CA -0.783 56.569 57.345 0.011 0.000 1.226 110 W CB 1.510 30.930 29.460 -0.067 0.000 1.419 110 W HN 0.739 nan 8.180 nan 0.000 0.502 111 G N 0.785 109.760 108.800 0.292 0.000 2.611 111 G HA2 0.165 4.125 3.960 -0.001 0.000 0.273 111 G HA3 0.165 4.125 3.960 -0.001 0.000 0.273 111 G C 0.066 175.205 174.900 0.399 0.000 1.305 111 G CA -0.186 45.076 45.100 0.269 0.000 1.010 111 G HN 0.485 nan 8.290 nan 0.000 0.509 112 Q N -0.895 119.092 119.800 0.311 0.000 2.319 112 Q HA 0.380 4.720 4.340 -0.001 0.000 0.202 112 Q C 0.966 177.163 176.000 0.329 0.000 0.896 112 Q CA 0.892 56.894 55.803 0.332 0.000 0.942 112 Q CB 0.033 28.888 28.738 0.194 0.000 1.083 112 Q HN 1.308 nan 8.270 nan 0.000 0.510 113 G N -0.150 108.800 108.800 0.250 0.000 2.755 113 G HA2 -0.181 3.778 3.960 -0.001 0.000 0.686 113 G HA3 -0.181 3.778 3.960 -0.001 0.000 0.686 113 G C -0.428 174.480 174.900 0.014 0.000 1.427 113 G CA -0.315 44.758 45.100 -0.044 0.000 0.873 113 G HN 0.260 nan 8.290 nan 0.000 0.580 114 T N 0.037 114.614 114.554 0.038 0.000 2.885 114 T HA 0.702 5.052 4.350 -0.001 0.000 0.285 114 T C 0.360 175.098 174.700 0.063 0.000 1.019 114 T CA -0.917 61.218 62.100 0.058 0.000 1.010 114 T CB 2.333 71.243 68.868 0.070 0.000 1.022 114 T HN 0.838 nan 8.240 nan 0.000 0.466 115 L N 2.697 123.954 121.223 0.056 0.000 2.290 115 L HA 0.516 4.856 4.340 -0.001 0.000 0.284 115 L C -0.976 175.941 176.870 0.079 0.000 1.078 115 L CA -0.654 54.231 54.840 0.075 0.000 0.815 115 L CB 1.005 43.101 42.059 0.061 0.000 1.162 115 L HN 0.529 nan 8.230 nan 0.000 0.435 116 V N 3.507 123.502 119.914 0.134 0.000 2.378 116 V HA 0.320 4.439 4.120 -0.001 0.000 0.288 116 V C 0.195 176.348 176.094 0.097 0.000 1.016 116 V CA -0.482 61.862 62.300 0.073 0.000 0.840 116 V CB 1.799 33.628 31.823 0.009 0.000 0.994 116 V HN 0.816 nan 8.190 nan 0.000 0.431 117 T N 4.397 118.987 114.554 0.060 0.000 2.809 117 T HA 0.672 5.022 4.350 -0.001 0.000 0.284 117 T C -0.937 173.786 174.700 0.038 0.000 0.992 117 T CA -0.461 61.677 62.100 0.063 0.000 0.957 117 T CB 1.369 70.282 68.868 0.075 0.000 0.942 117 T HN 0.305 nan 8.240 nan 0.000 0.439 118 V N 4.617 124.550 119.914 0.033 0.000 2.357 118 V HA 0.790 4.910 4.120 -0.001 0.000 0.284 118 V C 0.059 176.143 176.094 -0.017 0.000 1.018 118 V CA -0.606 61.700 62.300 0.009 0.000 0.841 118 V CB 1.033 32.870 31.823 0.022 0.000 0.991 118 V HN 1.041 nan 8.190 nan 0.000 0.437 119 S N 2.779 118.454 115.700 -0.042 0.000 2.548 119 S HA 0.363 4.833 4.470 -0.001 0.000 0.278 119 S C 0.444 174.968 174.600 -0.126 0.000 1.150 119 S CA 0.120 58.262 58.200 -0.096 0.000 0.907 119 S CB 2.067 65.191 63.200 -0.127 0.000 1.108 119 S HN 0.944 nan 8.310 nan 0.000 0.459 120 S N 2.766 118.380 115.700 -0.145 0.000 2.577 120 S HA 0.480 4.950 4.470 -0.001 0.000 0.219 120 S C 0.816 175.289 174.600 -0.212 0.000 0.962 120 S CA 0.161 58.279 58.200 -0.137 0.000 0.921 120 S CB -0.049 63.094 63.200 -0.095 0.000 0.789 120 S HN 1.227 nan 8.310 nan 0.000 0.497 121 A N 2.297 124.899 122.820 -0.363 0.000 2.546 121 A HA 0.546 4.866 4.320 -0.001 0.000 0.243 121 A C 0.686 177.887 177.584 -0.638 0.000 1.063 121 A CA 0.118 51.793 52.037 -0.603 0.000 0.757 121 A CB -0.030 18.333 19.000 -1.062 0.000 0.991 121 A HN 0.851 nan 8.150 nan 0.000 0.503 122 S N 1.166 116.667 115.700 -0.331 0.000 2.740 122 S HA 0.695 5.164 4.470 -0.001 0.000 0.300 122 S C -0.088 174.665 174.600 0.256 0.000 1.147 122 S CA -0.405 57.784 58.200 -0.018 0.000 0.871 122 S CB 0.629 63.847 63.200 0.029 0.000 1.173 122 S HN 0.782 nan 8.310 nan 0.000 0.510 123 T N 1.888 116.663 114.554 0.368 0.000 2.866 123 T HA 0.229 4.579 4.350 -0.001 0.000 0.293 123 T C -0.148 174.724 174.700 0.286 0.000 1.005 123 T CA 0.384 62.723 62.100 0.398 0.000 1.162 123 T CB -0.467 68.556 68.868 0.258 0.000 0.968 123 T HN 0.659 nan 8.240 nan 0.000 0.530 124 K N 1.838 122.431 120.400 0.321 0.000 2.513 124 K HA 0.541 4.860 4.320 -0.001 0.000 0.251 124 K C 0.025 176.705 176.600 0.132 0.000 0.939 124 K CA -0.765 55.636 56.287 0.190 0.000 0.793 124 K CB 1.683 34.262 32.500 0.131 0.000 1.241 124 K HN 0.711 nan 8.250 nan 0.000 0.431 125 G N 3.712 112.569 108.800 0.095 0.000 2.467 125 G HA2 0.347 4.307 3.960 -0.001 0.000 0.257 125 G HA3 0.347 4.307 3.960 -0.001 0.000 0.257 125 G C -2.409 172.460 174.900 -0.051 0.000 1.227 125 G CA -1.067 44.031 45.100 -0.004 0.000 0.835 125 G HN 0.438 nan 8.290 nan 0.000 0.556 126 P HA 0.213 nan 4.420 nan 0.000 0.277 126 P C -0.298 176.952 177.300 -0.084 0.000 1.240 126 P CA -0.353 62.729 63.100 -0.030 0.000 0.798 126 P CB 1.310 32.979 31.700 -0.052 0.000 0.979 127 S N 0.408 116.044 115.700 -0.106 0.000 2.525 127 S HA 0.369 4.838 4.470 -0.001 0.000 0.278 127 S C 0.037 174.363 174.600 -0.456 0.000 1.234 127 S CA -0.582 57.427 58.200 -0.318 0.000 1.058 127 S CB 0.668 63.661 63.200 -0.345 0.000 0.983 127 S HN 0.215 nan 8.310 nan 0.000 0.495 128 V N 4.156 123.724 119.914 -0.577 0.000 2.448 128 V HA 0.552 4.672 4.120 -0.001 0.000 0.295 128 V C -1.112 174.675 176.094 -0.511 0.000 1.025 128 V CA -0.529 61.526 62.300 -0.407 0.000 0.859 128 V CB 0.699 32.386 31.823 -0.225 0.000 0.988 128 V HN 0.747 nan 8.190 nan 0.000 0.431 129 F N 5.722 125.683 119.950 0.017 0.000 2.546 129 F HA 0.652 5.179 4.527 -0.001 0.000 0.320 129 F C -2.294 173.530 175.800 0.039 0.000 1.076 129 F CA -2.713 55.302 58.000 0.025 0.000 0.928 129 F CB 2.364 41.380 39.000 0.026 0.000 1.189 129 F HN 0.273 nan 8.300 nan 0.000 0.465 130 P HA 0.281 nan 4.420 nan 0.000 0.285 130 P C -1.054 176.342 177.300 0.160 0.000 1.259 130 P CA -0.181 63.028 63.100 0.182 0.000 0.794 130 P CB 1.279 33.072 31.700 0.154 0.000 0.940 131 L N 2.850 124.168 121.223 0.158 0.000 2.272 131 L HA 0.454 4.793 4.340 -0.001 0.000 0.284 131 L C 0.948 177.867 176.870 0.081 0.000 1.045 131 L CA -0.843 54.060 54.840 0.105 0.000 0.842 131 L CB 0.786 42.901 42.059 0.094 0.000 1.224 131 L HN 0.367 nan 8.230 nan 0.000 0.430 132 A N 5.910 128.765 122.820 0.058 0.000 2.450 132 A HA 0.497 4.817 4.320 -0.001 0.000 0.255 132 A C -2.151 175.441 177.584 0.013 0.000 1.096 132 A CA -1.072 50.991 52.037 0.044 0.000 0.778 132 A CB -0.333 18.691 19.000 0.040 0.000 1.031 132 A HN 0.433 nan 8.150 nan 0.000 0.494 133 P HA 0.164 nan 4.420 nan 0.000 0.270 133 P C -0.414 176.879 177.300 -0.013 0.000 1.242 133 P CA 0.076 63.159 63.100 -0.029 0.000 0.768 133 P CB 0.573 32.240 31.700 -0.056 0.000 0.820 134 S N 1.651 117.343 115.700 -0.014 0.000 2.508 134 S HA 0.428 4.898 4.470 -0.001 0.000 0.284 134 S C 0.572 175.165 174.600 -0.012 0.000 1.192 134 S CA -0.699 57.495 58.200 -0.009 0.000 1.070 134 S CB 0.839 64.033 63.200 -0.009 0.000 1.004 134 S HN 0.551 nan 8.310 nan 0.000 0.493 143 A N 2.388 125.170 122.820 -0.064 0.000 2.384 143 A HA 1.046 5.365 4.320 -0.001 0.000 0.312 143 A C -0.100 177.415 177.584 -0.115 0.000 1.113 143 A CA -0.460 51.531 52.037 -0.077 0.000 0.779 143 A CB 1.588 20.541 19.000 -0.077 0.000 1.307 143 A HN 1.885 nan 8.150 nan 0.000 0.436 144 A N 0.536 123.296 122.820 -0.101 0.000 2.342 144 A HA 0.788 5.108 4.320 -0.001 0.000 0.323 144 A C -0.774 176.737 177.584 -0.122 0.000 1.125 144 A CA -0.415 51.551 52.037 -0.118 0.000 0.785 144 A CB 0.575 19.535 19.000 -0.066 0.000 1.221 144 A HN 2.025 nan 8.150 nan 0.000 0.463 145 L N -0.295 120.825 121.223 -0.172 0.000 2.469 145 L HA 1.080 5.420 4.340 -0.001 0.000 0.256 145 L C -0.052 176.777 176.870 -0.069 0.000 1.006 145 L CA -0.045 54.723 54.840 -0.120 0.000 0.832 145 L CB 1.519 43.472 42.059 -0.177 0.000 1.421 145 L HN 1.222 nan 8.230 nan 0.000 0.410 146 G N -1.038 107.840 108.800 0.130 0.000 2.634 146 G HA2 0.604 4.563 3.960 -0.001 0.000 0.309 146 G HA3 0.604 4.563 3.960 -0.001 0.000 0.309 146 G C -1.927 173.242 174.900 0.449 0.000 1.299 146 G CA -0.458 44.865 45.100 0.371 0.000 0.798 146 G HN 0.813 nan 8.290 nan 0.000 0.490 147 c N -0.304 118.525 118.600 0.382 0.000 2.441 147 c HA 0.676 5.246 4.570 -0.001 0.000 0.318 147 c C -0.439 173.745 174.090 0.156 0.000 1.222 147 c CA -0.579 55.863 56.329 0.188 0.000 1.474 147 c CB 0.648 43.163 42.510 0.008 0.000 2.125 147 c HN 0.764 nan 8.230 nan 0.000 0.479 148 L N 5.618 126.937 121.223 0.160 0.000 2.255 148 L HA 0.673 5.012 4.340 -0.001 0.000 0.289 148 L C -0.026 176.935 176.870 0.151 0.000 1.046 148 L CA 0.132 55.073 54.840 0.168 0.000 0.816 148 L CB 0.936 43.120 42.059 0.208 0.000 1.197 148 L HN 0.614 nan 8.230 nan 0.000 0.427 149 V N 3.280 123.270 119.914 0.127 0.000 2.333 149 V HA 0.639 4.759 4.120 -0.001 0.000 0.274 149 V C -0.311 175.910 176.094 0.212 0.000 1.028 149 V CA -0.556 61.806 62.300 0.102 0.000 0.851 149 V CB 0.906 32.752 31.823 0.037 0.000 1.000 149 V HN 0.895 nan 8.190 nan 0.000 0.456 150 K N 4.117 124.623 120.400 0.175 0.000 2.292 150 K HA 0.529 4.849 4.320 -0.001 0.000 0.257 150 K C -0.440 176.256 176.600 0.159 0.000 0.940 150 K CA 0.012 56.415 56.287 0.193 0.000 0.811 150 K CB 1.002 33.663 32.500 0.268 0.000 1.120 150 K HN 0.817 nan 8.250 nan 0.000 0.428 151 D N 2.864 123.325 120.400 0.101 0.000 2.872 151 D HA -0.210 4.429 4.640 -0.001 0.000 0.248 151 D C -1.334 175.004 176.300 0.064 0.000 1.104 151 D CA 1.173 55.196 54.000 0.038 0.000 0.784 151 D CB -1.238 39.594 40.800 0.053 0.000 1.036 151 D HN 0.530 nan 8.370 nan 0.000 0.426 152 Y N -1.159 119.172 120.300 0.052 0.000 2.562 152 Y HA 0.819 5.368 4.550 -0.000 0.000 0.343 152 Y C -0.907 175.133 175.900 0.233 0.000 1.025 152 Y CA -1.720 56.359 58.100 -0.036 0.000 1.082 152 Y CB 1.608 39.866 38.460 -0.337 0.000 1.264 152 Y HN -0.002 nan 8.280 nan 0.000 0.478 153 F N 3.665 123.743 119.950 0.213 0.000 2.654 153 F HA 0.682 5.209 4.527 -0.000 0.000 0.314 153 F C -3.154 172.900 175.800 0.423 0.000 1.116 153 F CA -1.949 56.252 58.000 0.335 0.000 1.017 153 F CB 2.435 41.542 39.000 0.178 0.000 1.285 153 F HN 0.467 nan 8.300 nan 0.000 0.448 154 P HA 0.277 nan 4.420 nan 0.000 0.314 154 P C -1.237 176.050 177.300 -0.022 0.000 1.306 154 P CA -0.350 62.351 63.100 -0.665 0.000 0.782 154 P CB 1.123 32.167 31.700 -1.094 0.000 1.337 155 E N 0.674 120.720 120.200 -0.258 0.000 2.415 155 E HA 0.193 4.543 4.350 -0.001 0.000 0.262 155 E C -1.809 174.711 176.600 -0.133 0.000 1.038 155 E CA -0.644 55.607 56.400 -0.247 0.000 0.921 155 E CB -0.409 28.998 29.700 -0.488 0.000 0.950 155 E HN 0.308 nan 8.360 nan 0.000 0.438 156 P HA 0.463 nan 4.420 nan 0.000 0.295 156 P C -1.426 175.812 177.300 -0.103 0.000 1.303 156 P CA -0.687 62.362 63.100 -0.085 0.000 0.907 156 P CB 1.447 33.094 31.700 -0.088 0.000 1.322 157 V N -0.126 119.696 119.914 -0.153 0.000 2.686 157 V HA 0.403 4.523 4.120 -0.001 0.000 0.306 157 V C 0.032 176.046 176.094 -0.133 0.000 1.065 157 V CA -0.519 61.654 62.300 -0.210 0.000 0.894 157 V CB 1.928 33.462 31.823 -0.482 0.000 1.004 157 V HN 0.844 nan 8.190 nan 0.000 0.424 158 T N 1.911 116.397 114.554 -0.113 0.000 2.799 158 T HA 0.735 5.084 4.350 -0.001 0.000 0.286 158 T C -0.469 174.171 174.700 -0.100 0.000 0.973 158 T CA -0.597 61.453 62.100 -0.082 0.000 1.035 158 T CB 1.354 70.181 68.868 -0.069 0.000 0.932 158 T HN 0.828 nan 8.240 nan 0.000 0.469 159 V N 1.185 121.051 119.914 -0.080 0.000 2.487 159 V HA 0.855 4.974 4.120 -0.001 0.000 0.298 159 V C 0.048 176.080 176.094 -0.104 0.000 1.028 159 V CA -0.864 61.354 62.300 -0.136 0.000 0.860 159 V CB 0.847 32.591 31.823 -0.133 0.000 0.991 159 V HN 1.211 nan 8.190 nan 0.000 0.427 160 S N 2.599 118.203 115.700 -0.161 0.000 2.726 160 S HA 0.872 5.341 4.470 -0.001 0.000 0.308 160 S C -1.389 173.100 174.600 -0.185 0.000 1.115 160 S CA -0.779 57.386 58.200 -0.058 0.000 0.965 160 S CB 1.759 64.955 63.200 -0.007 0.000 1.145 160 S HN 0.749 nan 8.310 nan 0.000 0.532 161 W N 0.333 121.661 121.300 0.045 0.000 2.736 161 W HA 0.538 5.197 4.660 -0.000 0.000 0.335 161 W C -0.103 176.448 176.519 0.054 0.000 1.059 161 W CA -0.286 57.099 57.345 0.066 0.000 1.226 161 W CB 0.615 30.135 29.460 0.099 0.000 1.416 161 W HN 0.955 nan 8.180 nan 0.000 0.505 162 N N 2.196 121.060 118.700 0.273 0.000 2.699 162 N HA -0.255 4.484 4.740 -0.001 0.000 0.256 162 N C 0.056 175.617 175.510 0.086 0.000 0.993 162 N CA 1.097 54.237 53.050 0.151 0.000 0.759 162 N CB -0.827 37.747 38.487 0.144 0.000 0.906 162 N HN 0.508 nan 8.380 nan 0.000 0.541 163 S N -2.021 113.709 115.700 0.049 0.000 3.641 163 S HA -0.185 4.285 4.470 -0.001 0.000 0.346 163 S C 1.482 176.103 174.600 0.036 0.000 1.074 163 S CA 1.542 59.756 58.200 0.023 0.000 1.026 163 S CB -1.569 61.639 63.200 0.012 0.000 0.908 163 S HN 1.329 nan 8.310 nan 0.000 0.479 164 G N -0.559 108.278 108.800 0.063 0.000 2.217 164 G HA2 -0.175 3.785 3.960 -0.001 0.000 0.246 164 G HA3 -0.175 3.785 3.960 -0.001 0.000 0.246 164 G C 0.907 175.851 174.900 0.073 0.000 0.990 164 G CA 0.940 46.078 45.100 0.065 0.000 0.627 164 G HN 1.651 nan 8.290 nan 0.000 0.522 165 A N -0.343 122.522 122.820 0.075 0.000 1.929 165 A HA 0.484 4.804 4.320 -0.001 0.000 0.216 165 A C 1.356 178.989 177.584 0.083 0.000 1.176 165 A CA 1.286 53.361 52.037 0.063 0.000 0.628 165 A CB 0.004 19.032 19.000 0.046 0.000 0.816 165 A HN 0.916 nan 8.150 nan 0.000 0.444 166 L N 0.529 121.832 121.223 0.134 0.000 2.268 166 L HA 0.249 4.588 4.340 -0.001 0.000 0.289 166 L C 0.895 177.859 176.870 0.157 0.000 1.064 166 L CA 0.191 55.122 54.840 0.151 0.000 0.824 166 L CB 1.286 43.481 42.059 0.226 0.000 1.202 166 L HN 0.349 nan 8.230 nan 0.000 0.433 167 T N 1.011 115.621 114.554 0.094 0.000 3.028 167 T HA 0.022 4.372 4.350 -0.001 0.000 0.250 167 T C 0.771 175.496 174.700 0.040 0.000 0.979 167 T CA 0.182 62.330 62.100 0.080 0.000 1.004 167 T CB 0.376 69.278 68.868 0.057 0.000 1.120 167 T HN 0.526 nan 8.240 nan 0.000 0.482 168 S N -0.002 115.711 115.700 0.021 0.000 2.548 168 S HA 0.471 4.941 4.470 -0.001 0.000 0.277 168 S C 1.306 175.891 174.600 -0.025 0.000 1.315 168 S CA 0.727 58.925 58.200 -0.002 0.000 1.050 168 S CB 0.286 63.487 63.200 0.001 0.000 0.918 168 S HN 1.001 nan 8.310 nan 0.000 0.497 169 G N 2.531 111.311 108.800 -0.034 0.000 2.148 169 G HA2 -0.211 3.748 3.960 -0.001 0.000 0.254 169 G HA3 -0.211 3.748 3.960 -0.001 0.000 0.254 169 G C 0.050 174.918 174.900 -0.053 0.000 0.981 169 G CA 0.177 45.249 45.100 -0.046 0.000 0.670 169 G HN 1.040 nan 8.290 nan 0.000 0.528 170 V N 1.776 121.669 119.914 -0.035 0.000 2.461 170 V HA 0.483 4.603 4.120 -0.001 0.000 0.275 170 V C 0.248 176.386 176.094 0.073 0.000 1.047 170 V CA -0.589 61.716 62.300 0.007 0.000 0.955 170 V CB 1.470 33.339 31.823 0.077 0.000 0.988 170 V HN 0.396 nan 8.190 nan 0.000 0.471 171 H N 3.215 122.313 119.070 0.046 0.000 2.792 171 H HA 0.415 4.970 4.556 -0.000 0.000 0.298 171 H C -0.464 174.946 175.328 0.137 0.000 1.042 171 H CA -0.436 55.618 56.048 0.009 0.000 1.300 171 H CB 1.332 31.073 29.762 -0.034 0.000 1.431 171 H HN 0.593 nan 8.280 nan 0.000 0.496 172 T N 6.587 121.367 114.554 0.377 0.000 2.733 172 T HA 0.239 4.589 4.350 -0.001 0.000 0.294 172 T C 0.067 174.958 174.700 0.317 0.000 0.956 172 T CA -0.312 62.004 62.100 0.360 0.000 0.987 172 T CB -0.187 68.827 68.868 0.243 0.000 0.920 172 T HN 0.212 nan 8.240 nan 0.000 0.470 173 F N 4.271 124.318 119.950 0.162 0.000 2.389 173 F HA 0.379 4.906 4.527 -0.000 0.000 0.337 173 F C -1.550 174.321 175.800 0.119 0.000 1.112 173 F CA -2.412 55.653 58.000 0.108 0.000 1.192 173 F CB -0.040 38.959 39.000 -0.001 0.000 1.185 173 F HN 0.360 nan 8.300 nan 0.000 0.552 174 P HA 0.109 nan 4.420 nan 0.000 0.267 174 P C -0.947 176.488 177.300 0.226 0.000 1.195 174 P CA -0.180 63.039 63.100 0.198 0.000 0.773 174 P CB 0.371 32.166 31.700 0.159 0.000 0.837 175 A N 2.069 125.017 122.820 0.213 0.000 2.293 175 A HA 0.524 4.843 4.320 -0.001 0.000 0.302 175 A C -0.001 177.719 177.584 0.227 0.000 1.119 175 A CA -0.592 51.589 52.037 0.240 0.000 0.823 175 A CB 0.307 19.485 19.000 0.296 0.000 1.097 175 A HN 0.423 nan 8.150 nan 0.000 0.491 176 V N 0.210 120.226 119.914 0.171 0.000 2.732 176 V HA 0.452 4.571 4.120 -0.001 0.000 0.297 176 V C 0.227 176.370 176.094 0.081 0.000 1.060 176 V CA -0.660 61.706 62.300 0.111 0.000 1.038 176 V CB 0.811 32.663 31.823 0.050 0.000 1.003 176 V HN 0.723 nan 8.190 nan 0.000 0.481 177 L N 3.969 125.193 121.223 0.003 0.000 2.272 177 L HA 0.372 4.711 4.340 -0.001 0.000 0.284 177 L C 0.485 177.265 176.870 -0.151 0.000 1.045 177 L CA -0.193 54.523 54.840 -0.208 0.000 0.842 177 L CB 0.795 42.752 42.059 -0.169 0.000 1.224 177 L HN 0.850 nan 8.230 nan 0.000 0.430 178 Q N 1.933 121.631 119.800 -0.169 0.000 2.394 178 Q HA 0.093 4.432 4.340 -0.001 0.000 0.248 178 Q C 1.228 177.165 176.000 -0.105 0.000 0.992 178 Q CA -0.347 55.392 55.803 -0.106 0.000 0.888 178 Q CB 1.040 29.723 28.738 -0.091 0.000 1.257 178 Q HN 0.604 nan 8.270 nan 0.000 0.462 179 S N 1.336 116.995 115.700 -0.068 0.000 2.406 179 S HA -0.270 4.199 4.470 -0.001 0.000 0.242 179 S C 1.873 176.425 174.600 -0.080 0.000 1.079 179 S CA 2.206 60.370 58.200 -0.059 0.000 1.133 179 S CB -0.455 62.720 63.200 -0.042 0.000 1.005 179 S HN 0.848 nan 8.310 nan 0.000 0.443 180 S N 0.130 115.778 115.700 -0.088 0.000 2.537 180 S HA 0.150 4.620 4.470 -0.001 0.000 0.240 180 S C 1.555 176.069 174.600 -0.143 0.000 0.981 180 S CA 1.335 59.477 58.200 -0.098 0.000 0.948 180 S CB -0.510 62.641 63.200 -0.083 0.000 0.759 180 S HN 1.148 nan 8.310 nan 0.000 0.531 181 G N 0.244 108.942 108.800 -0.171 0.000 2.176 181 G HA2 -0.220 3.740 3.960 -0.001 0.000 0.253 181 G HA3 -0.220 3.740 3.960 -0.001 0.000 0.253 181 G C -0.067 174.663 174.900 -0.282 0.000 0.979 181 G CA 0.302 45.264 45.100 -0.230 0.000 0.641 181 G HN 0.569 nan 8.290 nan 0.000 0.530 182 L N 0.149 121.232 121.223 -0.232 0.000 2.343 182 L HA 0.639 4.979 4.340 -0.001 0.000 0.275 182 L C 0.640 177.324 176.870 -0.311 0.000 1.056 182 L CA -1.417 53.317 54.840 -0.177 0.000 0.804 182 L CB 0.760 42.761 42.059 -0.096 0.000 1.203 182 L HN 0.090 nan 8.230 nan 0.000 0.440 183 Y N 0.447 120.572 120.300 -0.293 0.000 2.300 183 Y HA 0.356 4.905 4.550 -0.000 0.000 0.328 183 Y C 0.612 176.150 175.900 -0.603 0.000 1.270 183 Y CA 0.104 57.889 58.100 -0.525 0.000 1.352 183 Y CB 1.482 39.419 38.460 -0.872 0.000 1.286 183 Y HN 0.479 nan 8.280 nan 0.000 0.536 184 S N 1.766 117.409 115.700 -0.095 0.000 2.541 184 S HA 0.760 5.230 4.470 -0.001 0.000 0.271 184 S C -1.711 173.015 174.600 0.210 0.000 1.133 184 S CA -0.743 57.510 58.200 0.088 0.000 0.876 184 S CB 1.495 64.742 63.200 0.078 0.000 1.105 184 S HN 0.511 nan 8.310 nan 0.000 0.470 185 L N -0.370 121.028 121.223 0.292 0.000 2.491 185 L HA 0.968 5.308 4.340 -0.001 0.000 0.254 185 L C -0.756 176.223 176.870 0.181 0.000 1.048 185 L CA -0.500 54.482 54.840 0.237 0.000 0.855 185 L CB 1.453 43.682 42.059 0.283 0.000 1.466 185 L HN 0.460 nan 8.230 nan 0.000 0.409 186 S N -0.049 115.744 115.700 0.154 0.000 2.542 186 S HA 0.803 5.273 4.470 -0.001 0.000 0.293 186 S C -0.945 173.806 174.600 0.251 0.000 1.089 186 S CA -0.625 57.658 58.200 0.138 0.000 0.961 186 S CB 1.662 64.870 63.200 0.013 0.000 1.062 186 S HN 0.854 nan 8.310 nan 0.000 0.483 187 S N 1.734 117.608 115.700 0.289 0.000 2.659 187 S HA 0.634 5.104 4.470 -0.001 0.000 0.312 187 S C -0.945 173.941 174.600 0.477 0.000 1.114 187 S CA -0.555 57.903 58.200 0.429 0.000 1.063 187 S CB 0.817 64.278 63.200 0.435 0.000 0.996 187 S HN 0.652 nan 8.310 nan 0.000 0.478 188 V N 5.499 125.632 119.914 0.365 0.000 2.715 188 V HA 0.897 5.017 4.120 -0.001 0.000 0.310 188 V C -0.843 175.248 176.094 -0.004 0.000 1.054 188 V CA -0.402 61.999 62.300 0.168 0.000 0.928 188 V CB 1.850 33.743 31.823 0.117 0.000 1.007 188 V HN 0.718 nan 8.190 nan 0.000 0.437 189 V N 5.092 124.825 119.914 -0.303 0.000 2.680 189 V HA 0.686 4.805 4.120 -0.001 0.000 0.309 189 V C 0.048 175.955 176.094 -0.312 0.000 1.052 189 V CA -0.069 61.982 62.300 -0.416 0.000 0.908 189 V CB 2.682 33.977 31.823 -0.879 0.000 1.001 189 V HN 1.098 nan 8.190 nan 0.000 0.431 190 T N 5.016 119.446 114.554 -0.207 0.000 2.795 190 T HA 0.699 5.049 4.350 -0.001 0.000 0.282 190 T C -0.878 173.724 174.700 -0.164 0.000 0.980 190 T CA -0.248 61.760 62.100 -0.154 0.000 1.012 190 T CB 1.372 70.197 68.868 -0.072 0.000 0.936 190 T HN 0.537 nan 8.240 nan 0.000 0.457 191 V N 5.652 125.467 119.914 -0.166 0.000 2.932 191 V HA 0.421 4.541 4.120 -0.001 0.000 0.307 191 V C -2.406 173.639 176.094 -0.081 0.000 1.147 191 V CA -2.263 59.942 62.300 -0.158 0.000 0.951 191 V CB 2.762 34.358 31.823 -0.379 0.000 1.031 191 V HN 0.676 nan 8.190 nan 0.000 0.426 192 P HA 0.063 nan 4.420 nan 0.000 0.262 192 P C 0.720 178.023 177.300 0.005 0.000 1.199 192 P CA 0.282 63.383 63.100 0.001 0.000 0.763 192 P CB 0.661 32.377 31.700 0.027 0.000 0.790 193 S N 1.430 117.127 115.700 -0.005 0.000 2.507 193 S HA -0.122 4.347 4.470 -0.001 0.000 0.235 193 S C 1.653 176.263 174.600 0.018 0.000 0.988 193 S CA 0.966 59.165 58.200 -0.002 0.000 0.944 193 S CB -0.869 62.326 63.200 -0.009 0.000 0.762 193 S HN 0.554 nan 8.310 nan 0.000 0.526 194 S N 2.013 117.727 115.700 0.023 0.000 2.522 194 S HA -0.008 4.462 4.470 -0.001 0.000 0.227 194 S C 1.765 176.391 174.600 0.044 0.000 0.986 194 S CA 0.547 58.764 58.200 0.028 0.000 0.929 194 S CB -0.623 62.590 63.200 0.021 0.000 0.769 194 S HN 0.684 nan 8.310 nan 0.000 0.529 195 S N 1.433 117.173 115.700 0.067 0.000 2.527 195 S HA 0.152 4.622 4.470 -0.001 0.000 0.222 195 S C 1.518 176.194 174.600 0.127 0.000 0.985 195 S CA 0.213 58.473 58.200 0.100 0.000 0.921 195 S CB -0.673 62.621 63.200 0.157 0.000 0.772 195 S HN 0.478 nan 8.310 nan 0.000 0.529 196 L N 1.803 123.100 121.223 0.123 0.000 2.095 196 L HA 0.317 4.656 4.340 -0.001 0.000 0.204 196 L C 2.809 179.734 176.870 0.090 0.000 1.080 196 L CA 1.260 56.188 54.840 0.146 0.000 0.759 196 L CB -1.347 40.782 42.059 0.116 0.000 0.914 196 L HN 0.392 nan 8.230 nan 0.000 0.439 197 G N -1.036 107.800 108.800 0.059 0.000 2.501 197 G HA2 -0.177 3.783 3.960 -0.001 0.000 0.220 197 G HA3 -0.177 3.783 3.960 -0.001 0.000 0.220 197 G C 1.411 176.329 174.900 0.029 0.000 1.114 197 G CA 1.560 46.684 45.100 0.040 0.000 0.757 197 G HN 0.427 nan 8.290 nan 0.000 0.559 198 T N -1.393 113.178 114.554 0.029 0.000 3.019 198 T HA 0.207 4.557 4.350 -0.001 0.000 0.247 198 T C 0.766 175.450 174.700 -0.027 0.000 0.992 198 T CA -0.082 62.021 62.100 0.005 0.000 1.036 198 T CB 0.492 69.364 68.868 0.007 0.000 1.063 198 T HN 0.035 nan 8.240 nan 0.000 0.476 199 Q N 1.923 121.703 119.800 -0.034 0.000 2.271 199 Q HA 0.420 4.759 4.340 -0.001 0.000 0.258 199 Q C -0.994 174.818 176.000 -0.312 0.000 0.936 199 Q CA 0.123 55.806 55.803 -0.199 0.000 0.909 199 Q CB 1.703 30.308 28.738 -0.221 0.000 1.253 199 Q HN 0.114 nan 8.270 nan 0.000 0.440 200 T N 3.993 118.325 114.554 -0.371 0.000 2.767 200 T HA 0.444 4.794 4.350 -0.001 0.000 0.288 200 T C -1.044 173.441 174.700 -0.358 0.000 0.963 200 T CA -0.077 61.888 62.100 -0.226 0.000 1.019 200 T CB -0.013 68.799 68.868 -0.093 0.000 0.923 200 T HN 0.226 nan 8.240 nan 0.000 0.468 201 Y N 3.933 124.305 120.300 0.120 0.000 2.328 201 Y HA 0.580 5.129 4.550 -0.001 0.000 0.333 201 Y C 0.235 176.318 175.900 0.305 0.000 0.958 201 Y CA -0.924 57.303 58.100 0.212 0.000 1.167 201 Y CB 0.877 39.431 38.460 0.158 0.000 1.151 201 Y HN 0.444 nan 8.280 nan 0.000 0.470 202 I N 3.866 124.697 120.570 0.435 0.000 2.509 202 I HA 0.438 4.607 4.170 -0.001 0.000 0.293 202 I C -0.508 175.628 176.117 0.033 0.000 1.020 202 I CA -1.003 60.431 61.300 0.223 0.000 1.088 202 I CB 1.544 39.598 38.000 0.089 0.000 1.267 202 I HN 0.667 nan 8.210 nan 0.000 0.430 203 c N 2.890 121.271 118.600 -0.365 0.000 2.358 203 c HA 0.603 5.172 4.570 -0.001 0.000 0.342 203 c C -0.348 173.471 174.090 -0.453 0.000 1.234 203 c CA -0.770 55.022 56.329 -0.896 0.000 1.969 203 c CB 0.075 41.719 42.510 -1.443 0.000 2.346 203 c HN 0.814 nan 8.230 nan 0.000 0.525 204 N N 1.961 120.409 118.700 -0.420 0.000 2.558 204 N HA 0.517 5.257 4.740 -0.001 0.000 0.242 204 N C -0.950 174.427 175.510 -0.222 0.000 0.979 204 N CA -0.387 52.521 53.050 -0.237 0.000 0.931 204 N CB 1.645 40.037 38.487 -0.159 0.000 1.122 204 N HN 0.658 nan 8.380 nan 0.000 0.508 205 V N 1.968 121.767 119.914 -0.191 0.000 2.407 205 V HA 0.386 4.506 4.120 -0.001 0.000 0.278 205 V C -0.071 175.950 176.094 -0.122 0.000 1.037 205 V CA -0.751 61.449 62.300 -0.168 0.000 0.900 205 V CB 1.164 32.885 31.823 -0.171 0.000 0.983 205 V HN 0.663 nan 8.190 nan 0.000 0.459 206 N N 2.753 121.386 118.700 -0.111 0.000 2.448 206 N HA 0.256 4.996 4.740 -0.001 0.000 0.279 206 N C -1.416 174.055 175.510 -0.064 0.000 1.025 206 N CA -0.487 52.515 53.050 -0.080 0.000 0.898 206 N CB 1.547 39.987 38.487 -0.079 0.000 1.303 206 N HN 0.849 nan 8.380 nan 0.000 0.495 207 H N 2.707 121.687 119.070 -0.150 0.000 2.673 207 H HA 0.338 4.893 4.556 -0.001 0.000 0.293 207 H C 0.653 175.924 175.328 -0.094 0.000 1.065 207 H CA -0.196 55.759 56.048 -0.156 0.000 1.236 207 H CB 0.992 30.664 29.762 -0.149 0.000 1.389 207 H HN 0.508 nan 8.280 nan 0.000 0.481 208 K N 4.385 124.580 120.400 -0.341 0.000 2.025 208 K HA -0.010 4.310 4.320 -0.001 0.000 0.207 208 K C -0.837 175.579 176.600 -0.306 0.000 1.049 208 K CA 1.125 57.258 56.287 -0.258 0.000 0.933 208 K CB -0.378 32.010 32.500 -0.186 0.000 0.714 208 K HN 0.519 nan 8.250 nan 0.000 0.438 209 P HA -0.117 nan 4.420 nan 0.000 0.223 209 P C 0.368 177.578 177.300 -0.150 0.000 1.144 209 P CA 1.359 64.281 63.100 -0.298 0.000 0.783 209 P CB 0.116 31.629 31.700 -0.313 0.000 0.771 210 S N -2.846 112.779 115.700 -0.125 0.000 2.663 210 S HA 0.199 4.669 4.470 -0.001 0.000 0.243 210 S C 0.494 175.128 174.600 0.057 0.000 1.009 210 S CA -0.518 57.737 58.200 0.091 0.000 0.988 210 S CB -0.916 62.484 63.200 0.333 0.000 0.896 210 S HN -0.140 nan 8.310 nan 0.000 0.502 211 N N 1.339 120.033 118.700 -0.010 0.000 2.710 211 N HA -0.127 4.613 4.740 -0.001 0.000 0.249 211 N C -1.022 174.494 175.510 0.010 0.000 1.059 211 N CA 1.297 54.341 53.050 -0.010 0.000 0.720 211 N CB -1.804 36.680 38.487 -0.004 0.000 0.983 211 N HN 0.562 nan 8.380 nan 0.000 0.544 212 T N 0.901 115.475 114.554 0.034 0.000 2.756 212 T HA 0.343 4.693 4.350 -0.001 0.000 0.290 212 T C 0.335 175.035 174.700 -0.001 0.000 0.985 212 T CA -0.391 61.730 62.100 0.035 0.000 0.955 212 T CB 1.293 70.209 68.868 0.080 0.000 0.930 212 T HN 0.011 nan 8.240 nan 0.000 0.451 213 K N 2.958 123.344 120.400 -0.024 0.000 2.502 213 K HA 0.648 4.968 4.320 -0.001 0.000 0.254 213 K C -1.290 175.277 176.600 -0.055 0.000 0.947 213 K CA -0.638 55.623 56.287 -0.044 0.000 0.834 213 K CB 1.850 34.325 32.500 -0.042 0.000 1.112 213 K HN 0.307 nan 8.250 nan 0.000 0.427 214 V N 2.775 122.643 119.914 -0.076 0.000 2.588 214 V HA 0.297 4.417 4.120 -0.001 0.000 0.304 214 V C -0.963 175.071 176.094 -0.100 0.000 1.042 214 V CA -0.975 61.273 62.300 -0.086 0.000 0.877 214 V CB 2.065 33.824 31.823 -0.106 0.000 0.996 214 V HN 0.687 nan 8.190 nan 0.000 0.425 215 D N 3.475 123.825 120.400 -0.083 0.000 2.414 215 D HA 0.401 5.041 4.640 -0.001 0.000 0.232 215 D C -0.394 175.865 176.300 -0.069 0.000 1.070 215 D CA -0.456 53.493 54.000 -0.085 0.000 0.839 215 D CB 2.246 43.012 40.800 -0.056 0.000 1.079 215 D HN 0.365 nan 8.370 nan 0.000 0.521 216 K N 1.560 121.909 120.400 -0.085 0.000 2.185 216 K HA 0.203 4.523 4.320 -0.001 0.000 0.269 216 K C -0.217 176.391 176.600 0.014 0.000 0.987 216 K CA -0.722 55.543 56.287 -0.037 0.000 0.865 216 K CB 1.085 33.560 32.500 -0.042 0.000 1.090 216 K HN -0.100 nan 8.250 nan 0.000 0.450 217 K N 3.659 124.087 120.400 0.048 0.000 2.316 217 K HA 0.184 4.503 4.320 -0.001 0.000 0.289 217 K C -1.111 175.568 176.600 0.130 0.000 1.070 217 K CA -0.344 55.998 56.287 0.091 0.000 0.928 217 K CB 0.900 33.443 32.500 0.070 0.000 1.039 217 K HN 0.404 nan 8.250 nan 0.000 0.480 218 V N 5.979 126.015 119.914 0.204 0.000 2.339 218 V HA 0.147 4.267 4.120 -0.001 0.000 0.261 218 V C 0.321 176.526 176.094 0.185 0.000 1.058 218 V CA -0.425 62.006 62.300 0.218 0.000 0.897 218 V CB 0.528 32.546 31.823 0.326 0.000 1.052 218 V HN 0.588 nan 8.190 nan 0.000 0.480 219 E N 6.650 126.929 120.200 0.132 0.000 2.191 219 E HA 0.388 4.738 4.350 -0.001 0.000 0.278 219 E C -2.515 174.135 176.600 0.085 0.000 0.972 219 E CA -2.081 54.384 56.400 0.109 0.000 0.804 219 E CB 1.601 31.352 29.700 0.085 0.000 1.110 219 E HN 0.390 nan 8.360 nan 0.000 0.394 220 P HA -0.025 nan 4.420 nan 0.000 0.261 220 P C -0.636 176.689 177.300 0.041 0.000 1.183 220 P CA 0.649 63.780 63.100 0.052 0.000 0.761 220 P CB 0.636 32.369 31.700 0.055 0.000 0.785 221 K N 0.000 120.418 120.400 0.030 0.000 2.780 221 K HA 0.000 4.320 4.320 -0.001 0.000 0.191 221 K CA 0.000 56.301 56.287 0.024 0.000 0.838 221 K CB 0.000 32.515 32.500 0.024 0.000 1.064 221 K HN 0.000 nan 8.250 nan 0.000 0.543