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 1qbn_1_A DATA FIRST_RESID 7 DATA SEQUENCE IVGGYTcGAN TVPYQVSLNS GYHFcGGSLI NSQWVVSAAH cYKSGIQVRL DATA SEQUENCE GEDNINVVEG NEQFISASKS IVHPSYNSNT LNNDIMLIKL KSAASLNSRV DATA SEQUENCE ASISLPTScA SAGTQcLISG WGNTKSSGTS YPDVLKcLKA PILSDSScKS DATA SEQUENCE AYPGQITSNM FcAGYLEGGK DScQGDSGGP VVcSGKLQGI VSWGSGcAQK DATA SEQUENCE NKPGVYTKVc NYVSWIKQTI ASN 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 7 I HA 0.000 nan 4.170 nan 0.000 0.288 7 I C 0.000 176.093 176.117 -0.039 0.000 1.063 7 I CA 0.000 61.280 61.300 -0.033 0.000 1.566 7 I CB 0.000 37.955 38.000 -0.075 0.000 1.214 8 V N 3.749 123.655 119.914 -0.013 0.000 2.394 8 V HA 0.678 4.800 4.120 0.004 0.000 0.282 8 V C 1.170 177.264 176.094 -0.001 0.000 1.031 8 V CA 0.311 62.604 62.300 -0.013 0.000 0.881 8 V CB 1.246 33.068 31.823 -0.003 0.000 0.982 8 V HN 1.137 nan 8.190 nan 0.000 0.451 9 G N 3.485 112.279 108.800 -0.010 0.000 2.221 9 G HA2 -0.136 3.827 3.960 0.004 0.000 0.265 9 G HA3 -0.136 3.827 3.960 0.004 0.000 0.265 9 G C 0.449 175.359 174.900 0.016 0.000 1.041 9 G CA 0.281 45.377 45.100 -0.008 0.000 0.807 9 G HN 1.315 nan 8.290 nan 0.000 0.502 10 G N -0.862 107.946 108.800 0.014 0.000 2.702 10 G HA2 0.892 4.855 3.960 0.004 0.000 0.254 10 G HA3 0.892 4.855 3.960 0.004 0.000 0.254 10 G C -0.330 174.624 174.900 0.090 0.000 1.380 10 G CA -0.501 44.620 45.100 0.035 0.000 1.042 10 G HN 1.228 nan 8.290 nan 0.000 0.557 11 Y N -2.998 117.281 120.300 -0.034 0.000 2.605 11 Y HA 0.693 5.245 4.550 0.004 0.000 0.343 11 Y C -0.098 175.775 175.900 -0.046 0.000 1.036 11 Y CA -1.330 56.749 58.100 -0.035 0.000 1.065 11 Y CB 0.705 39.148 38.460 -0.028 0.000 1.288 11 Y HN 0.402 nan 8.280 nan 0.000 0.481 12 T N 1.483 116.079 114.554 0.071 0.000 2.799 12 T HA 0.071 4.424 4.350 0.004 0.000 0.296 12 T C 0.815 175.525 174.700 0.017 0.000 0.947 12 T CA -0.341 61.747 62.100 -0.019 0.000 1.141 12 T CB 0.337 69.222 68.868 0.028 0.000 0.891 12 T HN 0.912 nan 8.240 nan 0.000 0.533 13 c N 2.693 121.202 118.600 -0.153 0.000 2.413 13 c HA 0.321 4.893 4.570 0.004 0.000 0.276 13 c C 1.732 175.836 174.090 0.025 0.000 1.236 13 c CA 0.591 56.857 56.329 -0.106 0.000 1.735 13 c CB -1.649 40.732 42.510 -0.215 0.000 2.031 13 c HN 1.272 nan 8.230 nan 0.000 0.474 14 G N -0.866 107.930 108.800 -0.006 0.000 2.770 14 G HA2 0.415 4.378 3.960 0.004 0.000 0.686 14 G HA3 0.415 4.378 3.960 0.004 0.000 0.686 14 G C -0.489 174.408 174.900 -0.005 0.000 1.180 14 G CA -0.483 44.626 45.100 0.016 0.000 0.767 14 G HN 1.077 nan 8.290 nan 0.000 0.646 15 A N 1.347 124.174 122.820 0.011 0.000 2.561 15 A HA 0.500 4.823 4.320 0.004 0.000 0.251 15 A C 1.330 178.917 177.584 0.005 0.000 1.062 15 A CA 1.216 53.264 52.037 0.018 0.000 0.761 15 A CB -0.605 18.414 19.000 0.031 0.000 0.986 15 A HN 2.236 nan 8.150 nan 0.000 0.510 16 N N 1.314 120.012 118.700 -0.003 0.000 2.721 16 N HA -0.167 4.575 4.740 0.004 0.000 0.249 16 N C 0.548 176.035 175.510 -0.037 0.000 1.072 16 N CA 1.204 54.243 53.050 -0.018 0.000 0.710 16 N CB -1.554 36.936 38.487 0.005 0.000 0.993 16 N HN 0.665 nan 8.380 nan 0.000 0.547 17 T N -1.021 113.500 114.554 -0.056 0.000 3.067 17 T HA 0.105 4.458 4.350 0.004 0.000 0.257 17 T C 0.746 175.386 174.700 -0.101 0.000 1.105 17 T CA 0.698 62.770 62.100 -0.046 0.000 1.104 17 T CB 0.505 69.362 68.868 -0.018 0.000 0.925 17 T HN 0.165 nan 8.240 nan 0.000 0.498 18 V N 3.689 123.474 119.914 -0.215 0.000 2.271 18 V HA 0.227 4.349 4.120 0.004 0.000 0.259 18 V C -1.664 174.106 176.094 -0.540 0.000 1.030 18 V CA -1.488 60.513 62.300 -0.497 0.000 0.957 18 V CB 0.912 32.415 31.823 -0.532 0.000 1.186 18 V HN 0.158 nan 8.190 nan 0.000 0.471 19 P HA -0.140 nan 4.420 nan 0.000 0.225 19 P C 0.972 178.222 177.300 -0.083 0.000 1.148 19 P CA 1.177 64.197 63.100 -0.134 0.000 0.779 19 P CB 0.062 31.758 31.700 -0.006 0.000 0.780 20 Y N -1.357 118.969 120.300 0.043 0.000 2.466 20 Y HA 0.400 4.952 4.550 0.004 0.000 0.272 20 Y C 1.117 177.057 175.900 0.066 0.000 1.169 20 Y CA -1.205 56.927 58.100 0.053 0.000 1.285 20 Y CB -1.315 37.172 38.460 0.045 0.000 1.078 20 Y HN -0.144 nan 8.280 nan 0.000 0.523 21 Q N 1.916 121.607 119.800 -0.181 0.000 2.304 21 Q HA 0.452 4.795 4.340 0.004 0.000 0.260 21 Q C -1.278 174.812 176.000 0.150 0.000 0.965 21 Q CA -0.163 55.627 55.803 -0.022 0.000 0.898 21 Q CB 1.126 29.743 28.738 -0.201 0.000 1.196 21 Q HN 0.255 nan 8.270 nan 0.000 0.402 22 V N 3.356 123.399 119.914 0.215 0.000 2.769 22 V HA 0.560 4.683 4.120 0.004 0.000 0.312 22 V C -0.813 175.447 176.094 0.277 0.000 1.061 22 V CA -0.666 61.762 62.300 0.213 0.000 0.931 22 V CB 2.315 34.217 31.823 0.132 0.000 1.010 22 V HN 0.851 nan 8.190 nan 0.000 0.433 23 S N 4.778 120.564 115.700 0.144 0.000 2.437 23 S HA 0.660 5.132 4.470 0.004 0.000 0.305 23 S C -0.863 173.638 174.600 -0.165 0.000 1.109 23 S CA -0.619 57.585 58.200 0.006 0.000 1.099 23 S CB 0.452 63.467 63.200 -0.309 0.000 1.004 23 S HN 0.529 nan 8.310 nan 0.000 0.475 24 L N 5.398 126.397 121.223 -0.374 0.000 2.264 24 L HA 0.519 4.861 4.340 0.004 0.000 0.289 24 L C 0.381 176.863 176.870 -0.647 0.000 1.044 24 L CA -0.651 53.854 54.840 -0.558 0.000 0.807 24 L CB 0.860 42.437 42.059 -0.803 0.000 1.192 24 L HN 0.614 nan 8.230 nan 0.000 0.425 25 N N 1.692 120.231 118.700 -0.268 0.000 2.314 25 N HA 0.307 5.050 4.740 0.004 0.000 0.294 25 N C -0.609 174.842 175.510 -0.098 0.000 1.029 25 N CA -0.282 52.656 53.050 -0.186 0.000 0.845 25 N CB 2.236 40.547 38.487 -0.293 0.000 1.321 25 N HN 0.584 nan 8.380 nan 0.000 0.481 26 S N 1.226 116.736 115.700 -0.317 0.000 2.617 26 S HA 0.439 4.912 4.470 0.004 0.000 0.237 26 S C 0.832 175.052 174.600 -0.633 0.000 1.142 26 S CA 0.086 58.002 58.200 -0.473 0.000 1.167 26 S CB -0.070 62.763 63.200 -0.611 0.000 1.068 26 S HN 0.930 nan 8.310 nan 0.000 0.470 27 G N 0.697 109.239 108.800 -0.430 0.000 2.195 27 G HA2 -0.127 3.835 3.960 0.004 0.000 0.224 27 G HA3 -0.127 3.835 3.960 0.004 0.000 0.224 27 G C -0.227 174.634 174.900 -0.064 0.000 0.990 27 G CA 0.255 45.234 45.100 -0.201 0.000 0.639 27 G HN 1.467 nan 8.290 nan 0.000 0.514 28 Y N -2.596 117.680 120.300 -0.039 0.000 2.732 28 Y HA 0.673 5.225 4.550 0.004 0.000 0.342 28 Y C -0.449 175.471 175.900 0.033 0.000 1.203 28 Y CA -1.351 56.735 58.100 -0.024 0.000 1.092 28 Y CB 0.086 38.533 38.460 -0.022 0.000 1.345 28 Y HN 0.442 nan 8.280 nan 0.000 0.458 29 H N 2.221 121.323 119.070 0.053 0.000 2.803 29 H HA 0.352 4.910 4.556 0.004 0.000 0.330 29 H C -0.099 175.349 175.328 0.199 0.000 1.057 29 H CA 0.406 56.424 56.048 -0.050 0.000 1.458 29 H CB 0.569 30.225 29.762 -0.176 0.000 1.470 29 H HN 0.666 nan 8.280 nan 0.000 0.560 30 F N 1.038 120.628 119.950 -0.600 0.000 2.880 30 F HA 0.447 4.977 4.527 0.004 0.000 0.346 30 F C -0.660 174.925 175.800 -0.359 0.000 1.054 30 F CA -0.686 57.147 58.000 -0.278 0.000 1.151 30 F CB 0.076 39.064 39.000 -0.020 0.000 1.066 30 F HN 0.475 nan 8.300 nan 0.000 0.566 31 c N 0.694 118.579 118.600 -1.192 0.000 3.303 31 c HA 0.713 5.285 4.570 0.004 0.000 0.340 31 c C 0.601 174.469 174.090 -0.370 0.000 1.274 31 c CA -0.672 55.304 56.329 -0.588 0.000 1.234 31 c CB 1.088 43.298 42.510 -0.501 0.000 1.532 31 c HN 0.709 nan 8.230 nan 0.000 0.483 32 G N 0.136 108.933 108.800 -0.005 0.000 2.535 32 G HA2 0.800 4.763 3.960 0.004 0.000 0.303 32 G HA3 0.800 4.763 3.960 0.004 0.000 0.303 32 G C -0.174 174.752 174.900 0.045 0.000 1.237 32 G CA 0.272 45.468 45.100 0.160 0.000 0.986 32 G HN 1.458 nan 8.290 nan 0.000 0.494 33 G N -1.794 107.069 108.800 0.105 0.000 2.559 33 G HA2 0.525 4.487 3.960 0.004 0.000 0.291 33 G HA3 0.525 4.487 3.960 0.004 0.000 0.291 33 G C -1.372 173.617 174.900 0.148 0.000 1.424 33 G CA -0.325 44.829 45.100 0.090 0.000 0.786 33 G HN 0.837 nan 8.290 nan 0.000 0.485 34 S N -0.653 115.139 115.700 0.153 0.000 2.532 34 S HA 0.525 4.997 4.470 0.004 0.000 0.299 34 S C -0.797 173.906 174.600 0.173 0.000 1.105 34 S CA -0.477 57.843 58.200 0.200 0.000 1.018 34 S CB 1.703 65.005 63.200 0.170 0.000 1.021 34 S HN 0.717 nan 8.310 nan 0.000 0.483 35 L N 4.922 126.263 121.223 0.197 0.000 2.313 35 L HA 0.443 4.786 4.340 0.004 0.000 0.282 35 L C 0.697 177.653 176.870 0.143 0.000 1.092 35 L CA 0.190 55.128 54.840 0.163 0.000 0.831 35 L CB 0.203 42.356 42.059 0.158 0.000 1.159 35 L HN 0.824 nan 8.230 nan 0.000 0.442 36 I N 1.133 121.786 120.570 0.138 0.000 3.854 36 I HA 0.403 4.576 4.170 0.004 0.000 0.312 36 I C -0.048 176.130 176.117 0.102 0.000 1.273 36 I CA -0.093 61.267 61.300 0.099 0.000 1.298 36 I CB -0.037 38.007 38.000 0.073 0.000 1.071 36 I HN 0.702 nan 8.210 nan 0.000 0.428 37 N N -0.236 118.550 118.700 0.142 0.000 3.261 37 N HA 0.071 4.814 4.740 0.004 0.000 0.248 37 N C 0.413 176.002 175.510 0.132 0.000 1.498 37 N CA -0.052 53.077 53.050 0.132 0.000 0.884 37 N CB 0.641 39.207 38.487 0.132 0.000 1.428 37 N HN -0.085 nan 8.380 nan 0.000 0.517 38 S N -1.080 114.682 115.700 0.103 0.000 2.440 38 S HA -0.206 4.267 4.470 0.004 0.000 0.238 38 S C 0.641 175.268 174.600 0.045 0.000 1.010 38 S CA 1.370 59.611 58.200 0.069 0.000 0.972 38 S CB -0.567 62.663 63.200 0.050 0.000 0.774 38 S HN 0.653 nan 8.310 nan 0.000 0.501 39 Q N -1.365 118.472 119.800 0.062 0.000 2.189 39 Q HA 0.281 4.623 4.340 0.004 0.000 0.223 39 Q C -0.981 174.847 176.000 -0.286 0.000 0.828 39 Q CA -0.215 55.519 55.803 -0.116 0.000 0.967 39 Q CB 0.485 29.124 28.738 -0.166 0.000 1.139 39 Q HN 0.633 nan 8.270 nan 0.000 0.497 40 W N 0.598 121.903 121.300 0.007 0.000 2.819 40 W HA 0.568 5.230 4.660 0.004 0.000 0.337 40 W C -0.806 175.724 176.519 0.019 0.000 1.077 40 W CA -0.691 56.656 57.345 0.003 0.000 1.226 40 W CB 1.578 31.028 29.460 -0.017 0.000 1.419 40 W HN -0.349 nan 8.180 nan 0.000 0.502 41 V N 3.221 123.301 119.914 0.276 0.000 2.656 41 V HA 0.550 4.672 4.120 0.004 0.000 0.307 41 V C -0.594 175.619 176.094 0.198 0.000 1.051 41 V CA -1.120 61.292 62.300 0.187 0.000 0.893 41 V CB 1.816 33.704 31.823 0.109 0.000 0.999 41 V HN 0.294 nan 8.190 nan 0.000 0.426 42 V N 3.227 123.233 119.914 0.153 0.000 2.483 42 V HA 0.799 4.922 4.120 0.004 0.000 0.295 42 V C 0.162 176.315 176.094 0.100 0.000 1.035 42 V CA 0.041 62.421 62.300 0.133 0.000 0.896 42 V CB 1.598 33.492 31.823 0.117 0.000 0.986 42 V HN 0.972 nan 8.190 nan 0.000 0.447 43 S N 2.619 118.365 115.700 0.077 0.000 2.880 43 S HA 0.869 5.341 4.470 0.004 0.000 0.308 43 S C -0.677 173.914 174.600 -0.015 0.000 1.195 43 S CA 0.074 58.289 58.200 0.025 0.000 0.866 43 S CB 1.684 64.882 63.200 -0.004 0.000 1.254 43 S HN 1.198 nan 8.310 nan 0.000 0.571 44 A N 0.670 123.436 122.820 -0.090 0.000 2.310 44 A HA 0.747 5.070 4.320 0.004 0.000 0.299 44 A C 1.245 178.693 177.584 -0.226 0.000 1.147 44 A CA 0.147 52.087 52.037 -0.161 0.000 0.818 44 A CB 0.358 19.199 19.000 -0.264 0.000 1.096 44 A HN 1.420 nan 8.150 nan 0.000 0.495 45 A N 1.250 123.886 122.820 -0.306 0.000 1.940 45 A HA -0.194 4.128 4.320 0.004 0.000 0.219 45 A C 1.778 179.107 177.584 -0.425 0.000 1.176 45 A CA 1.888 53.609 52.037 -0.526 0.000 0.631 45 A CB -1.061 17.222 19.000 -1.196 0.000 0.814 45 A HN 1.111 nan 8.150 nan 0.000 0.446 46 H N -2.057 116.864 119.070 -0.249 0.000 2.561 46 H HA -0.029 4.529 4.556 0.004 0.000 0.278 46 H C 1.387 176.779 175.328 0.106 0.000 1.014 46 H CA 1.273 57.343 56.048 0.036 0.000 1.211 46 H CB -0.621 29.232 29.762 0.151 0.000 1.365 46 H HN 0.416 nan 8.280 nan 0.000 0.594 47 c N 0.802 119.290 118.600 -0.187 0.000 2.697 47 c HA 0.075 4.647 4.570 0.004 0.000 0.267 47 c C 0.935 175.127 174.090 0.169 0.000 1.278 47 c CA -0.660 55.681 56.329 0.020 0.000 1.708 47 c CB -1.990 40.475 42.510 -0.075 0.000 1.860 47 c HN 0.591 nan 8.230 nan 0.000 0.589 48 Y N 3.124 123.432 120.300 0.012 0.000 2.717 48 Y HA 0.234 4.787 4.550 0.004 0.000 0.330 48 Y C 0.320 176.220 175.900 0.000 0.000 1.217 48 Y CA 1.080 59.191 58.100 0.018 0.000 1.506 48 Y CB 0.058 38.510 38.460 -0.014 0.000 1.268 48 Y HN 0.273 nan 8.280 nan 0.000 0.561 49 K N 3.212 122.994 120.400 -1.030 0.000 2.575 49 K HA 0.471 4.794 4.320 0.004 0.000 0.279 49 K C -1.421 174.645 176.600 -0.890 0.000 0.969 49 K CA -0.764 54.972 56.287 -0.918 0.000 0.868 49 K CB 1.619 33.716 32.500 -0.671 0.000 1.457 49 K HN 0.633 nan 8.250 nan 0.000 0.426 50 S N 0.175 115.535 115.700 -0.567 0.000 2.585 50 S HA 0.539 5.011 4.470 0.004 0.000 0.277 50 S C 0.159 174.621 174.600 -0.230 0.000 1.241 50 S CA 0.100 58.123 58.200 -0.295 0.000 1.041 50 S CB 1.333 64.443 63.200 -0.150 0.000 0.987 50 S HN 0.979 nan 8.310 nan 0.000 0.512 51 G N 1.852 110.561 108.800 -0.151 0.000 2.326 51 G HA2 -0.208 3.755 3.960 0.004 0.000 0.286 51 G HA3 -0.208 3.755 3.960 0.004 0.000 0.286 51 G C -0.278 174.544 174.900 -0.131 0.000 1.096 51 G CA -0.487 44.536 45.100 -0.127 0.000 1.003 51 G HN 0.650 nan 8.290 nan 0.000 0.503 52 I N -0.043 120.471 120.570 -0.093 0.000 2.440 52 I HA 0.376 4.549 4.170 0.004 0.000 0.294 52 I C 0.605 176.690 176.117 -0.053 0.000 0.995 52 I CA -0.374 60.906 61.300 -0.033 0.000 1.306 52 I CB 1.688 39.701 38.000 0.022 0.000 1.407 52 I HN 0.358 nan 8.210 nan 0.000 0.501 53 Q N 5.501 125.260 119.800 -0.068 0.000 2.331 53 Q HA 0.466 4.808 4.340 0.004 0.000 0.267 53 Q C -1.663 174.273 176.000 -0.106 0.000 1.006 53 Q CA -0.714 55.033 55.803 -0.093 0.000 0.818 53 Q CB 2.192 30.846 28.738 -0.140 0.000 1.276 53 Q HN 0.474 nan 8.270 nan 0.000 0.450 54 V N 4.908 124.783 119.914 -0.066 0.000 2.383 54 V HA 0.428 4.551 4.120 0.004 0.000 0.275 54 V C -0.193 175.901 176.094 0.000 0.000 1.036 54 V CA -0.399 61.874 62.300 -0.044 0.000 0.889 54 V CB 1.134 32.948 31.823 -0.015 0.000 0.985 54 V HN 0.714 nan 8.190 nan 0.000 0.459 55 R N 5.227 125.715 120.500 -0.021 0.000 2.288 55 R HA 0.646 4.989 4.340 0.004 0.000 0.326 55 R C -1.359 175.020 176.300 0.133 0.000 0.959 55 R CA -0.641 55.511 56.100 0.086 0.000 0.834 55 R CB 1.334 31.553 30.300 -0.136 0.000 1.157 55 R HN 0.497 nan 8.270 nan 0.000 0.470 56 L N 0.531 121.863 121.223 0.183 0.000 2.352 56 L HA 0.535 4.877 4.340 0.004 0.000 0.269 56 L C 1.359 178.307 176.870 0.131 0.000 1.034 56 L CA -0.086 54.836 54.840 0.138 0.000 0.806 56 L CB 1.478 43.597 42.059 0.100 0.000 1.244 56 L HN 0.844 nan 8.230 nan 0.000 0.447 57 G N -0.337 108.528 108.800 0.108 0.000 2.203 57 G HA2 -0.217 3.746 3.960 0.004 0.000 0.263 57 G HA3 -0.217 3.746 3.960 0.004 0.000 0.263 57 G C 0.211 175.179 174.900 0.114 0.000 1.012 57 G CA -0.146 45.004 45.100 0.083 0.000 0.749 57 G HN 0.496 nan 8.290 nan 0.000 0.512 58 E N -0.409 119.900 120.200 0.182 0.000 2.331 58 E HA 0.404 4.756 4.350 0.004 0.000 0.272 58 E C 0.778 177.570 176.600 0.320 0.000 1.036 58 E CA -0.003 56.531 56.400 0.223 0.000 0.864 58 E CB 1.643 31.451 29.700 0.179 0.000 1.035 58 E HN 0.342 nan 8.360 nan 0.000 0.408 59 D N 0.955 121.511 120.400 0.260 0.000 3.137 59 D HA -0.057 4.585 4.640 0.004 0.000 0.236 59 D C -0.143 176.364 176.300 0.345 0.000 1.557 59 D CA -0.053 54.112 54.000 0.275 0.000 1.305 59 D CB 0.260 41.143 40.800 0.139 0.000 1.065 59 D HN 0.245 nan 8.370 nan 0.000 0.290 60 N N 1.026 119.837 118.700 0.184 0.000 2.408 60 N HA 0.099 4.841 4.740 0.004 0.000 0.257 60 N C 1.070 176.597 175.510 0.029 0.000 1.064 60 N CA -0.112 53.017 53.050 0.132 0.000 0.952 60 N CB 0.787 39.325 38.487 0.085 0.000 1.093 60 N HN 0.421 nan 8.380 nan 0.000 0.490 61 I N 0.350 120.852 120.570 -0.113 0.000 3.444 61 I HA 0.111 4.283 4.170 0.004 0.000 0.287 61 I C 0.491 176.522 176.117 -0.142 0.000 1.302 61 I CA 0.465 61.594 61.300 -0.284 0.000 1.368 61 I CB -0.082 37.481 38.000 -0.729 0.000 1.048 61 I HN 0.204 nan 8.210 nan 0.000 0.487 62 N N 0.598 119.264 118.700 -0.057 0.000 2.184 62 N HA 0.274 5.016 4.740 0.004 0.000 0.206 62 N C -0.412 175.104 175.510 0.010 0.000 1.151 62 N CA 0.262 53.299 53.050 -0.022 0.000 0.878 62 N CB 1.741 40.223 38.487 -0.009 0.000 1.014 62 N HN 0.165 nan 8.380 nan 0.000 0.512 63 V N 1.109 121.037 119.914 0.024 0.000 2.709 63 V HA 0.348 4.470 4.120 0.004 0.000 0.308 63 V C -0.051 176.075 176.094 0.055 0.000 1.062 63 V CA -0.893 61.430 62.300 0.037 0.000 0.901 63 V CB 2.721 34.565 31.823 0.035 0.000 1.003 63 V HN -0.293 nan 8.190 nan 0.000 0.425 64 V N 4.153 124.100 119.914 0.054 0.000 2.387 64 V HA 0.211 4.334 4.120 0.004 0.000 0.260 64 V C 0.969 177.075 176.094 0.020 0.000 1.054 64 V CA 0.144 62.473 62.300 0.048 0.000 0.967 64 V CB 0.592 32.436 31.823 0.035 0.000 1.036 64 V HN 1.024 nan 8.190 nan 0.000 0.481 65 E N 3.463 123.675 120.200 0.019 0.000 2.472 65 E HA 0.265 4.618 4.350 0.004 0.000 0.196 65 E C 1.699 178.295 176.600 -0.006 0.000 1.033 65 E CA 0.636 57.044 56.400 0.013 0.000 0.886 65 E CB 0.630 30.348 29.700 0.030 0.000 0.944 65 E HN 1.026 nan 8.360 nan 0.000 0.492 66 G N 1.560 110.341 108.800 -0.030 0.000 2.284 66 G HA2 -0.215 3.747 3.960 0.004 0.000 0.216 66 G HA3 -0.215 3.747 3.960 0.004 0.000 0.216 66 G C 0.730 175.596 174.900 -0.057 0.000 1.009 66 G CA -0.054 45.018 45.100 -0.047 0.000 0.625 66 G HN 0.166 nan 8.290 nan 0.000 0.501 67 N N 1.566 120.243 118.700 -0.038 0.000 2.251 67 N HA 0.239 4.981 4.740 0.004 0.000 0.217 67 N C -0.012 175.468 175.510 -0.050 0.000 1.124 67 N CA 0.396 53.425 53.050 -0.035 0.000 0.843 67 N CB 0.608 39.092 38.487 -0.005 0.000 1.024 67 N HN 0.593 nan 8.380 nan 0.000 0.501 68 E N 0.821 120.957 120.200 -0.107 0.000 2.319 68 E HA 0.273 4.626 4.350 0.004 0.000 0.268 68 E C -0.201 176.243 176.600 -0.259 0.000 1.050 68 E CA -0.078 56.235 56.400 -0.146 0.000 0.878 68 E CB 1.042 30.590 29.700 -0.254 0.000 1.066 68 E HN 0.067 nan 8.360 nan 0.000 0.406 69 Q N 1.603 121.320 119.800 -0.138 0.000 2.292 69 Q HA 0.414 4.756 4.340 0.004 0.000 0.270 69 Q C -1.082 174.991 176.000 0.122 0.000 1.024 69 Q CA -0.273 55.468 55.803 -0.103 0.000 0.768 69 Q CB 1.660 30.384 28.738 -0.023 0.000 1.250 69 Q HN 0.483 nan 8.270 nan 0.000 0.447 70 F N 3.789 123.722 119.950 -0.027 0.000 2.388 70 F HA 0.570 5.100 4.527 0.004 0.000 0.358 70 F C 0.004 175.781 175.800 -0.038 0.000 1.122 70 F CA -0.963 57.015 58.000 -0.037 0.000 1.056 70 F CB 1.044 40.020 39.000 -0.041 0.000 1.155 70 F HN 0.280 nan 8.300 nan 0.000 0.461 71 I N 2.153 122.807 120.570 0.140 0.000 2.499 71 I HA 0.208 4.380 4.170 0.004 0.000 0.288 71 I C -0.152 175.969 176.117 0.006 0.000 1.048 71 I CA -0.563 60.766 61.300 0.049 0.000 1.062 71 I CB 2.133 40.145 38.000 0.021 0.000 1.238 71 I HN 0.423 nan 8.210 nan 0.000 0.426 72 S N 3.352 119.046 115.700 -0.011 0.000 2.584 72 S HA 0.474 4.947 4.470 0.004 0.000 0.270 72 S C 0.243 174.811 174.600 -0.054 0.000 1.346 72 S CA -0.559 57.620 58.200 -0.035 0.000 1.018 72 S CB 1.043 64.223 63.200 -0.034 0.000 0.899 72 S HN 0.676 nan 8.310 nan 0.000 0.542 73 A N 1.575 124.360 122.820 -0.059 0.000 2.331 73 A HA 0.471 4.793 4.320 0.004 0.000 0.283 73 A C 1.106 178.646 177.584 -0.075 0.000 1.142 73 A CA -0.359 51.634 52.037 -0.075 0.000 0.812 73 A CB 0.359 19.328 19.000 -0.051 0.000 1.074 73 A HN 0.866 nan 8.150 nan 0.000 0.497 74 S N 1.439 117.074 115.700 -0.107 0.000 2.483 74 S HA 0.225 4.698 4.470 0.004 0.000 0.221 74 S C 0.548 175.111 174.600 -0.061 0.000 1.030 74 S CA 0.483 58.631 58.200 -0.087 0.000 0.925 74 S CB 0.010 63.143 63.200 -0.112 0.000 0.795 74 S HN 0.698 nan 8.310 nan 0.000 0.511 75 K N 0.420 120.774 120.400 -0.076 0.000 2.543 75 K HA 0.542 4.865 4.320 0.004 0.000 0.255 75 K C -1.824 174.798 176.600 0.037 0.000 0.934 75 K CA -0.266 56.016 56.287 -0.010 0.000 0.810 75 K CB 2.164 34.648 32.500 -0.025 0.000 1.315 75 K HN 0.090 nan 8.250 nan 0.000 0.433 76 S N 3.107 118.877 115.700 0.118 0.000 2.502 76 S HA 0.589 5.062 4.470 0.004 0.000 0.304 76 S C -0.865 173.851 174.600 0.193 0.000 1.097 76 S CA -0.655 57.658 58.200 0.188 0.000 1.045 76 S CB 0.750 64.116 63.200 0.276 0.000 1.019 76 S HN 0.440 nan 8.310 nan 0.000 0.481 77 I N 2.894 123.597 120.570 0.221 0.000 2.448 77 I HA 0.331 4.504 4.170 0.004 0.000 0.281 77 I C -0.588 175.678 176.117 0.248 0.000 1.027 77 I CA -0.756 60.675 61.300 0.218 0.000 1.111 77 I CB 1.557 39.702 38.000 0.242 0.000 1.236 77 I HN 0.244 nan 8.210 nan 0.000 0.452 78 V N 5.056 125.048 119.914 0.131 0.000 2.649 78 V HA 0.097 4.219 4.120 0.004 0.000 0.292 78 V C 0.751 176.918 176.094 0.122 0.000 1.055 78 V CA -0.418 61.924 62.300 0.070 0.000 1.023 78 V CB 0.919 32.691 31.823 -0.086 0.000 0.992 78 V HN 0.630 nan 8.190 nan 0.000 0.480 79 H N 7.856 126.880 119.070 -0.076 0.000 3.064 79 H HA -0.003 4.555 4.556 0.005 0.000 0.329 79 H C -1.389 173.852 175.328 -0.144 0.000 1.020 79 H CA -0.756 55.062 56.048 -0.383 0.000 1.402 79 H CB 1.524 30.922 29.762 -0.607 0.000 1.379 79 H HN 0.426 nan 8.280 nan 0.000 0.594 80 P HA -0.104 nan 4.420 nan 0.000 0.218 80 P C 0.513 177.806 177.300 -0.012 0.000 1.146 80 P CA 1.077 64.072 63.100 -0.176 0.000 0.813 80 P CB 0.366 31.928 31.700 -0.230 0.000 0.778 81 S N -2.039 113.765 115.700 0.173 0.000 2.601 81 S HA 0.113 4.586 4.470 0.004 0.000 0.244 81 S C 0.130 174.832 174.600 0.170 0.000 1.001 81 S CA -0.658 57.648 58.200 0.176 0.000 0.984 81 S CB -0.892 62.409 63.200 0.168 0.000 0.842 81 S HN 0.179 nan 8.310 nan 0.000 0.474 82 Y N 3.460 123.801 120.300 0.068 0.000 2.632 82 Y HA 0.153 4.705 4.550 0.004 0.000 0.329 82 Y C 0.193 176.086 175.900 -0.010 0.000 1.174 82 Y CA 0.162 58.264 58.100 0.004 0.000 1.469 82 Y CB 0.307 38.768 38.460 0.002 0.000 1.242 82 Y HN 0.109 nan 8.280 nan 0.000 0.540 83 N N 4.006 122.311 118.700 -0.658 0.000 2.518 83 N HA 0.044 4.787 4.740 0.004 0.000 0.254 83 N C 0.269 175.238 175.510 -0.902 0.000 0.979 83 N CA 0.157 52.851 53.050 -0.592 0.000 0.930 83 N CB 1.454 39.767 38.487 -0.290 0.000 1.152 83 N HN 0.820 nan 8.380 nan 0.000 0.505 84 S N 2.778 117.955 115.700 -0.872 0.000 2.442 84 S HA -0.082 4.390 4.470 0.004 0.000 0.236 84 S C 1.162 175.577 174.600 -0.309 0.000 1.007 84 S CA 0.756 58.624 58.200 -0.552 0.000 0.965 84 S CB -0.222 62.858 63.200 -0.199 0.000 0.773 84 S HN 0.657 nan 8.310 nan 0.000 0.504 85 N N 1.249 119.780 118.700 -0.282 0.000 2.207 85 N HA -0.061 4.681 4.740 0.004 0.000 0.182 85 N C 1.781 177.132 175.510 -0.265 0.000 1.020 85 N CA 1.666 54.583 53.050 -0.221 0.000 0.858 85 N CB -0.198 38.188 38.487 -0.168 0.000 0.991 85 N HN 0.758 nan 8.380 nan 0.000 0.427 86 T N -1.456 112.933 114.554 -0.275 0.000 3.037 86 T HA 0.233 4.586 4.350 0.004 0.000 0.251 86 T C 1.003 175.502 174.700 -0.334 0.000 1.079 86 T CA -0.119 61.810 62.100 -0.286 0.000 1.067 86 T CB 0.150 68.908 68.868 -0.184 0.000 0.948 86 T HN 0.174 nan 8.240 nan 0.000 0.496 87 L N 0.157 121.208 121.223 -0.285 0.000 4.291 87 L HA -0.157 4.185 4.340 0.004 0.000 0.413 87 L C 0.042 176.927 176.870 0.025 0.000 1.162 87 L CA 0.099 54.867 54.840 -0.119 0.000 0.961 87 L CB -2.354 39.549 42.059 -0.261 0.000 2.095 87 L HN 0.413 nan 8.230 nan 0.000 0.838 88 N N 1.671 120.344 118.700 -0.045 0.000 2.513 88 N HA 0.178 4.921 4.740 0.004 0.000 0.268 88 N C 0.561 176.119 175.510 0.080 0.000 1.180 88 N CA 0.955 54.022 53.050 0.028 0.000 0.948 88 N CB 0.254 38.732 38.487 -0.016 0.000 1.083 88 N HN 0.285 nan 8.380 nan 0.000 0.455 89 N N 0.537 119.290 118.700 0.089 0.000 2.756 89 N HA -0.215 4.528 4.740 0.004 0.000 0.248 89 N C -1.599 173.910 175.510 -0.002 0.000 1.062 89 N CA 0.420 53.443 53.050 -0.046 0.000 0.696 89 N CB -0.941 37.428 38.487 -0.197 0.000 0.946 89 N HN 0.578 nan 8.380 nan 0.000 0.548 90 D N 1.279 121.720 120.400 0.069 0.000 2.508 90 D HA 0.414 5.056 4.640 0.004 0.000 0.224 90 D C -0.400 175.822 176.300 -0.130 0.000 1.171 90 D CA 0.166 54.205 54.000 0.065 0.000 1.006 90 D CB 0.055 41.004 40.800 0.248 0.000 1.073 90 D HN 0.478 nan 8.370 nan 0.000 0.513 91 I N 2.486 122.913 120.570 -0.239 0.000 2.787 91 I HA 0.382 4.555 4.170 0.004 0.000 0.294 91 I C -1.884 174.202 176.117 -0.051 0.000 1.365 91 I CA -0.796 60.393 61.300 -0.185 0.000 1.029 91 I CB 1.672 39.436 38.000 -0.393 0.000 1.313 91 I HN 0.227 nan 8.210 nan 0.000 0.431 92 M N 7.599 127.244 119.600 0.075 0.000 2.520 92 M HA 0.573 5.055 4.480 0.004 0.000 0.283 92 M C -2.374 174.066 176.300 0.232 0.000 1.237 92 M CA -0.650 54.762 55.300 0.187 0.000 0.885 92 M CB 2.441 35.090 32.600 0.082 0.000 1.727 92 M HN 0.533 nan 8.290 nan 0.000 0.468 93 L N 4.077 125.470 121.223 0.283 0.000 2.334 93 L HA 0.668 5.010 4.340 0.004 0.000 0.276 93 L C -1.123 175.947 176.870 0.333 0.000 1.014 93 L CA -0.749 54.265 54.840 0.290 0.000 0.815 93 L CB 2.159 44.319 42.059 0.168 0.000 1.268 93 L HN 0.682 nan 8.230 nan 0.000 0.428 94 I N 2.863 123.620 120.570 0.312 0.000 2.439 94 I HA 0.332 4.505 4.170 0.004 0.000 0.285 94 I C -0.382 175.674 176.117 -0.102 0.000 1.021 94 I CA -0.578 60.792 61.300 0.117 0.000 1.091 94 I CB 1.962 40.002 38.000 0.067 0.000 1.242 94 I HN 0.501 nan 8.210 nan 0.000 0.439 95 K N 6.870 127.000 120.400 -0.449 0.000 2.201 95 K HA 0.564 4.886 4.320 0.004 0.000 0.278 95 K C -0.789 175.519 176.600 -0.486 0.000 1.027 95 K CA -0.557 55.134 56.287 -0.994 0.000 0.909 95 K CB 1.052 32.803 32.500 -1.248 0.000 1.062 95 K HN 0.557 nan 8.250 nan 0.000 0.465 96 L N 3.269 124.238 121.223 -0.423 0.000 2.417 96 L HA 0.077 4.420 4.340 0.004 0.000 0.268 96 L C 1.693 178.441 176.870 -0.204 0.000 1.158 96 L CA -0.335 54.370 54.840 -0.225 0.000 0.819 96 L CB 1.095 43.059 42.059 -0.158 0.000 1.112 96 L HN 0.637 nan 8.230 nan 0.000 0.458 97 K N 0.774 121.097 120.400 -0.129 0.000 2.063 97 K HA -0.079 4.244 4.320 0.004 0.000 0.208 97 K C 0.751 177.301 176.600 -0.084 0.000 1.048 97 K CA 1.297 57.526 56.287 -0.096 0.000 0.928 97 K CB -0.170 32.294 32.500 -0.060 0.000 0.713 97 K HN 0.897 nan 8.250 nan 0.000 0.442 98 S N -2.054 113.602 115.700 -0.074 0.000 2.588 98 S HA 0.758 5.231 4.470 0.004 0.000 0.275 98 S C -0.566 174.001 174.600 -0.054 0.000 1.130 98 S CA -0.661 57.506 58.200 -0.055 0.000 0.855 98 S CB 2.021 65.201 63.200 -0.034 0.000 1.116 98 S HN 0.368 nan 8.310 nan 0.000 0.472 99 A N 1.234 124.030 122.820 -0.040 0.000 2.477 99 A HA 0.672 4.995 4.320 0.004 0.000 0.246 99 A C 0.788 178.365 177.584 -0.012 0.000 1.078 99 A CA -0.009 52.012 52.037 -0.025 0.000 0.770 99 A CB -0.592 18.402 19.000 -0.009 0.000 1.011 99 A HN 1.667 nan 8.150 nan 0.000 0.494 100 A N 2.252 125.072 122.820 -0.001 0.000 2.366 100 A HA 0.526 4.849 4.320 0.004 0.000 0.249 100 A C 0.628 178.220 177.584 0.013 0.000 1.084 100 A CA -0.117 51.926 52.037 0.010 0.000 0.794 100 A CB 0.057 19.073 19.000 0.027 0.000 1.034 100 A HN 0.930 nan 8.150 nan 0.000 0.491 101 S N 1.210 116.916 115.700 0.010 0.000 2.411 101 S HA 0.410 4.883 4.470 0.004 0.000 0.294 101 S C -0.139 174.471 174.600 0.018 0.000 1.115 101 S CA -0.304 57.902 58.200 0.009 0.000 1.071 101 S CB -0.034 63.165 63.200 -0.001 0.000 0.967 101 S HN 0.480 nan 8.310 nan 0.000 0.488 102 L N 4.626 125.863 121.223 0.024 0.000 2.380 102 L HA 0.423 4.766 4.340 0.004 0.000 0.273 102 L C 0.449 177.334 176.870 0.026 0.000 1.138 102 L CA -0.366 54.494 54.840 0.032 0.000 0.832 102 L CB 0.170 42.253 42.059 0.040 0.000 1.124 102 L HN 0.716 nan 8.230 nan 0.000 0.454 103 N N -0.924 117.792 118.700 0.028 0.000 3.522 103 N HA 0.190 4.933 4.740 0.004 0.000 0.328 103 N C 0.304 175.830 175.510 0.026 0.000 1.623 103 N CA -0.243 52.820 53.050 0.021 0.000 0.812 103 N CB 0.387 38.882 38.487 0.013 0.000 2.008 103 N HN 0.310 nan 8.380 nan 0.000 0.601 104 S N -1.072 114.641 115.700 0.021 0.000 2.453 104 S HA 0.005 4.477 4.470 0.004 0.000 0.231 104 S C 1.392 176.006 174.600 0.023 0.000 1.005 104 S CA 0.626 58.840 58.200 0.023 0.000 0.949 104 S CB -0.339 62.872 63.200 0.018 0.000 0.774 104 S HN 0.521 nan 8.310 nan 0.000 0.510 105 R N 0.149 120.661 120.500 0.020 0.000 2.290 105 R HA 0.349 4.691 4.340 0.004 0.000 0.197 105 R C -0.668 175.646 176.300 0.023 0.000 0.913 105 R CA 0.206 56.316 56.100 0.017 0.000 1.040 105 R CB 0.691 31.000 30.300 0.015 0.000 0.992 105 R HN 0.266 nan 8.270 nan 0.000 0.500 106 V N 0.821 120.755 119.914 0.034 0.000 2.419 106 V HA 0.691 4.814 4.120 0.004 0.000 0.287 106 V C -0.731 175.402 176.094 0.064 0.000 1.017 106 V CA -0.831 61.498 62.300 0.049 0.000 0.844 106 V CB 1.327 33.176 31.823 0.044 0.000 1.011 106 V HN 0.157 nan 8.190 nan 0.000 0.429 107 A N 3.445 126.321 122.820 0.093 0.000 2.515 107 A HA 0.973 5.296 4.320 0.004 0.000 0.296 107 A C -0.110 177.573 177.584 0.164 0.000 1.094 107 A CA -0.355 51.751 52.037 0.115 0.000 0.718 107 A CB 2.103 21.175 19.000 0.120 0.000 1.307 107 A HN 0.963 nan 8.150 nan 0.000 0.408 108 S N -0.038 115.741 115.700 0.132 0.000 2.687 108 S HA 0.737 5.210 4.470 0.004 0.000 0.283 108 S C -0.353 174.301 174.600 0.089 0.000 1.170 108 S CA -0.387 57.888 58.200 0.125 0.000 1.008 108 S CB 1.123 64.376 63.200 0.089 0.000 1.026 108 S HN 1.275 nan 8.310 nan 0.000 0.541 109 I N 1.708 122.287 120.570 0.014 0.000 2.493 109 I HA 0.497 4.670 4.170 0.004 0.000 0.298 109 I C -0.068 175.997 176.117 -0.087 0.000 0.998 109 I CA -0.197 61.013 61.300 -0.150 0.000 1.137 109 I CB 2.026 39.727 38.000 -0.498 0.000 1.310 109 I HN 0.909 nan 8.210 nan 0.000 0.445 110 S N 6.650 122.298 115.700 -0.087 0.000 2.617 110 S HA 0.592 5.064 4.470 0.004 0.000 0.269 110 S C -0.120 174.451 174.600 -0.048 0.000 1.292 110 S CA -0.881 57.291 58.200 -0.048 0.000 1.010 110 S CB 0.746 63.925 63.200 -0.035 0.000 0.944 110 S HN 0.557 nan 8.310 nan 0.000 0.536 111 L N 2.275 123.484 121.223 -0.023 0.000 2.395 111 L HA 0.400 4.743 4.340 0.004 0.000 0.269 111 L C -2.041 174.824 176.870 -0.008 0.000 1.133 111 L CA -2.119 52.718 54.840 -0.005 0.000 0.812 111 L CB 0.332 42.394 42.059 0.006 0.000 1.125 111 L HN 0.437 nan 8.230 nan 0.000 0.452 112 P HA 0.089 nan 4.420 nan 0.000 0.274 112 P C 0.226 177.523 177.300 -0.005 0.000 1.231 112 P CA -0.355 62.739 63.100 -0.010 0.000 0.790 112 P CB 0.818 32.512 31.700 -0.009 0.000 0.951 113 T N -2.642 111.905 114.554 -0.013 0.000 3.044 113 T HA 0.203 4.556 4.350 0.004 0.000 0.250 113 T C 0.623 175.315 174.700 -0.013 0.000 1.081 113 T CA 0.194 62.288 62.100 -0.010 0.000 1.040 113 T CB -0.346 68.515 68.868 -0.012 0.000 0.962 113 T HN 0.616 nan 8.240 nan 0.000 0.506 114 S N -0.682 115.006 115.700 -0.019 0.000 2.588 114 S HA 0.564 5.037 4.470 0.004 0.000 0.269 114 S C -0.431 174.147 174.600 -0.037 0.000 1.157 114 S CA -1.074 57.111 58.200 -0.025 0.000 0.824 114 S CB 0.787 63.970 63.200 -0.028 0.000 1.126 114 S HN 0.331 nan 8.310 nan 0.000 0.464 115 c N 1.665 120.238 118.600 -0.045 0.000 2.649 115 c HA 0.806 5.379 4.570 0.004 0.000 0.377 115 c C 1.289 175.321 174.090 -0.097 0.000 1.321 115 c CA 0.150 56.435 56.329 -0.073 0.000 2.368 115 c CB -0.202 42.269 42.510 -0.066 0.000 2.597 115 c HN 1.085 nan 8.230 nan 0.000 0.678 116 A N 1.565 124.293 122.820 -0.153 0.000 2.320 116 A HA 0.653 4.976 4.320 0.004 0.000 0.334 116 A C 0.026 177.511 177.584 -0.165 0.000 1.147 116 A CA -0.171 51.769 52.037 -0.163 0.000 0.820 116 A CB 0.516 19.387 19.000 -0.215 0.000 1.218 116 A HN 0.843 nan 8.150 nan 0.000 0.482 117 S N 0.439 116.064 115.700 -0.125 0.000 2.601 117 S HA 0.524 4.996 4.470 0.004 0.000 0.271 117 S C 0.721 175.254 174.600 -0.112 0.000 1.305 117 S CA -0.011 58.129 58.200 -0.101 0.000 1.022 117 S CB 1.089 64.247 63.200 -0.071 0.000 0.940 117 S HN 1.275 nan 8.310 nan 0.000 0.525 118 A N 1.250 124.019 122.820 -0.086 0.000 2.520 118 A HA 0.489 4.812 4.320 0.004 0.000 0.235 118 A C 1.520 179.064 177.584 -0.066 0.000 1.065 118 A CA 0.390 52.384 52.037 -0.072 0.000 0.764 118 A CB -0.943 18.033 19.000 -0.040 0.000 1.002 118 A HN 1.736 nan 8.150 nan 0.000 0.502 119 G N 1.147 109.906 108.800 -0.069 0.000 2.234 119 G HA2 -0.213 3.749 3.960 0.004 0.000 0.235 119 G HA3 -0.213 3.749 3.960 0.004 0.000 0.235 119 G C 0.531 175.392 174.900 -0.065 0.000 0.997 119 G CA 0.441 45.506 45.100 -0.060 0.000 0.623 119 G HN 1.258 nan 8.290 nan 0.000 0.514 120 T N 1.637 116.142 114.554 -0.082 0.000 2.888 120 T HA 0.440 4.793 4.350 0.004 0.000 0.301 120 T C 0.344 174.997 174.700 -0.079 0.000 1.001 120 T CA 0.476 62.528 62.100 -0.081 0.000 1.147 120 T CB 1.488 70.291 68.868 -0.107 0.000 0.931 120 T HN 0.429 nan 8.240 nan 0.000 0.541 121 Q N 1.516 121.284 119.800 -0.052 0.000 2.288 121 Q HA 0.416 4.759 4.340 0.004 0.000 0.254 121 Q C -0.972 175.007 176.000 -0.034 0.000 0.932 121 Q CA -0.064 55.718 55.803 -0.034 0.000 0.902 121 Q CB 0.419 29.154 28.738 -0.005 0.000 1.203 121 Q HN 0.802 nan 8.270 nan 0.000 0.415 122 c N 2.604 121.186 118.600 -0.030 0.000 2.971 122 c HA 0.682 5.255 4.570 0.004 0.000 0.310 122 c C -1.172 172.925 174.090 0.012 0.000 1.285 122 c CA -1.014 55.300 56.329 -0.025 0.000 1.593 122 c CB 1.288 43.763 42.510 -0.059 0.000 2.076 122 c HN 0.835 nan 8.230 nan 0.000 0.472 123 L N 2.398 123.637 121.223 0.027 0.000 2.305 123 L HA 0.732 5.075 4.340 0.004 0.000 0.284 123 L C -0.868 176.022 176.870 0.033 0.000 1.013 123 L CA 0.048 54.918 54.840 0.051 0.000 0.819 123 L CB 0.419 42.530 42.059 0.087 0.000 1.227 123 L HN 0.584 nan 8.230 nan 0.000 0.417 124 I N 4.164 124.739 120.570 0.007 0.000 2.493 124 I HA 0.667 4.840 4.170 0.004 0.000 0.298 124 I C -0.253 175.839 176.117 -0.043 0.000 0.998 124 I CA -0.315 60.987 61.300 0.004 0.000 1.137 124 I CB 1.987 39.994 38.000 0.010 0.000 1.310 124 I HN 0.739 nan 8.210 nan 0.000 0.445 125 S N 3.115 118.786 115.700 -0.048 0.000 2.556 125 S HA 0.996 5.468 4.470 0.004 0.000 0.271 125 S C -0.585 173.901 174.600 -0.189 0.000 1.135 125 S CA -0.707 57.387 58.200 -0.177 0.000 0.858 125 S CB 2.344 65.404 63.200 -0.233 0.000 1.114 125 S HN 1.133 nan 8.310 nan 0.000 0.468 126 G N -0.042 108.556 108.800 -0.338 0.000 2.322 126 G HA2 0.425 4.387 3.960 0.004 0.000 0.295 126 G HA3 0.425 4.387 3.960 0.004 0.000 0.295 126 G C -1.488 173.190 174.900 -0.370 0.000 1.369 126 G CA -0.776 44.160 45.100 -0.274 0.000 0.821 126 G HN 0.643 nan 8.290 nan 0.000 0.536 127 W N 1.273 122.538 121.300 -0.059 0.000 2.862 127 W HA 0.406 5.069 4.660 0.006 0.000 0.426 127 W C 0.983 177.514 176.519 0.020 0.000 0.950 127 W CA -0.197 57.076 57.345 -0.120 0.000 2.150 127 W CB 0.916 30.143 29.460 -0.388 0.000 1.161 127 W HN 0.801 nan 8.180 nan 0.000 0.696 128 G N 1.174 110.107 108.800 0.222 0.000 2.588 128 G HA2 -0.048 3.914 3.960 0.004 0.000 0.278 128 G HA3 -0.048 3.914 3.960 0.004 0.000 0.278 128 G C 0.003 174.833 174.900 -0.117 0.000 1.307 128 G CA -0.412 44.808 45.100 0.200 0.000 1.016 128 G HN -0.013 nan 8.290 nan 0.000 0.503 129 N N -0.952 117.487 118.700 -0.435 0.000 2.407 129 N HA 0.016 4.758 4.740 0.004 0.000 0.250 129 N C 1.396 176.739 175.510 -0.278 0.000 1.236 129 N CA 0.807 53.446 53.050 -0.686 0.000 0.879 129 N CB 0.943 39.068 38.487 -0.603 0.000 1.088 129 N HN 0.467 nan 8.380 nan 0.000 0.450 130 T N -0.941 113.474 114.554 -0.231 0.000 3.054 130 T HA 0.249 4.602 4.350 0.004 0.000 0.255 130 T C 0.034 174.685 174.700 -0.082 0.000 1.035 130 T CA -0.108 61.923 62.100 -0.114 0.000 0.941 130 T CB 0.103 68.924 68.868 -0.079 0.000 1.026 130 T HN 0.191 nan 8.240 nan 0.000 0.533 131 K N 1.264 121.606 120.400 -0.096 0.000 2.182 131 K HA 0.524 4.847 4.320 0.004 0.000 0.262 131 K C 0.987 177.567 176.600 -0.034 0.000 0.957 131 K CA -0.516 55.740 56.287 -0.052 0.000 0.842 131 K CB 1.909 34.384 32.500 -0.041 0.000 1.099 131 K HN 0.034 nan 8.250 nan 0.000 0.438 132 S N 1.375 117.066 115.700 -0.015 0.000 2.349 132 S HA -0.085 4.387 4.470 0.004 0.000 0.216 132 S C 0.536 175.139 174.600 0.005 0.000 1.033 132 S CA 1.288 59.488 58.200 -0.000 0.000 1.021 132 S CB 0.094 63.297 63.200 0.004 0.000 0.968 132 S HN 0.542 nan 8.310 nan 0.000 0.426 133 S N 0.125 115.829 115.700 0.006 0.000 2.718 133 S HA 0.663 5.135 4.470 0.004 0.000 0.294 133 S C -0.304 174.302 174.600 0.010 0.000 1.157 133 S CA 0.083 58.290 58.200 0.012 0.000 1.121 133 S CB 0.566 63.776 63.200 0.016 0.000 1.015 133 S HN 0.946 nan 8.310 nan 0.000 0.479 134 G N 2.069 110.876 108.800 0.012 0.000 2.369 134 G HA2 0.267 4.230 3.960 0.004 0.000 0.293 134 G HA3 0.267 4.230 3.960 0.004 0.000 0.293 134 G C -1.338 173.569 174.900 0.011 0.000 1.301 134 G CA -0.674 44.436 45.100 0.016 0.000 0.913 134 G HN 0.537 nan 8.290 nan 0.000 0.540 135 T N 0.150 114.720 114.554 0.026 0.000 2.928 135 T HA 0.737 5.090 4.350 0.004 0.000 0.296 135 T C -0.745 173.978 174.700 0.039 0.000 1.000 135 T CA -0.042 62.080 62.100 0.037 0.000 0.989 135 T CB 1.564 70.525 68.868 0.154 0.000 1.005 135 T HN 1.346 nan 8.240 nan 0.000 0.442 136 S N 2.639 118.309 115.700 -0.050 0.000 2.653 136 S HA 0.494 4.966 4.470 0.004 0.000 0.268 136 S C -1.829 172.693 174.600 -0.130 0.000 1.153 136 S CA -0.601 57.597 58.200 -0.003 0.000 1.036 136 S CB 0.365 63.562 63.200 -0.004 0.000 1.103 136 S HN 0.577 nan 8.310 nan 0.000 0.466 137 Y N 4.944 125.273 120.300 0.048 0.000 2.328 137 Y HA 0.505 5.058 4.550 0.006 0.000 0.337 137 Y C -1.579 174.358 175.900 0.062 0.000 1.008 137 Y CA -1.445 56.693 58.100 0.063 0.000 1.129 137 Y CB 1.219 39.721 38.460 0.070 0.000 1.185 137 Y HN 0.492 nan 8.280 nan 0.000 0.476 138 P HA 0.166 nan 4.420 nan 0.000 0.278 138 P C -0.559 176.867 177.300 0.209 0.000 1.258 138 P CA -0.301 62.887 63.100 0.147 0.000 0.811 138 P CB 1.790 33.548 31.700 0.096 0.000 1.063 139 D N -0.650 119.853 120.400 0.172 0.000 2.338 139 D HA 0.046 4.689 4.640 0.004 0.000 0.208 139 D C 0.694 177.161 176.300 0.279 0.000 0.997 139 D CA 0.685 54.780 54.000 0.158 0.000 0.880 139 D CB 0.456 41.309 40.800 0.087 0.000 0.980 139 D HN 0.250 nan 8.370 nan 0.000 0.509 140 V N -0.799 119.270 119.914 0.258 0.000 2.732 140 V HA 0.372 4.495 4.120 0.004 0.000 0.310 140 V C 0.245 176.374 176.094 0.057 0.000 1.053 140 V CA -1.102 61.341 62.300 0.239 0.000 0.957 140 V CB 2.294 34.181 31.823 0.106 0.000 1.018 140 V HN -0.090 nan 8.190 nan 0.000 0.452 141 L N 3.281 124.399 121.223 -0.175 0.000 2.499 141 L HA 0.331 4.673 4.340 0.004 0.000 0.273 141 L C 0.005 176.616 176.870 -0.433 0.000 1.195 141 L CA 0.256 54.650 54.840 -0.742 0.000 0.882 141 L CB 0.750 42.364 42.059 -0.742 0.000 1.133 141 L HN 0.787 nan 8.230 nan 0.000 0.483 142 K N 3.826 123.948 120.400 -0.463 0.000 2.207 142 K HA 0.448 4.770 4.320 0.004 0.000 0.255 142 K C -0.933 175.409 176.600 -0.430 0.000 0.941 142 K CA -0.390 55.683 56.287 -0.356 0.000 0.825 142 K CB 1.901 34.258 32.500 -0.237 0.000 1.119 142 K HN 0.584 nan 8.250 nan 0.000 0.430 143 c N 2.007 120.252 118.600 -0.592 0.000 2.667 143 c HA 0.731 5.303 4.570 0.004 0.000 0.323 143 c C -0.902 172.855 174.090 -0.555 0.000 1.214 143 c CA -0.848 55.087 56.329 -0.656 0.000 1.721 143 c CB 1.353 43.312 42.510 -0.919 0.000 2.275 143 c HN 0.778 nan 8.230 nan 0.000 0.491 144 L N 2.201 123.293 121.223 -0.218 0.000 2.526 144 L HA 0.513 4.856 4.340 0.004 0.000 0.263 144 L C -1.184 175.757 176.870 0.118 0.000 0.943 144 L CA -0.202 54.653 54.840 0.024 0.000 0.859 144 L CB 1.168 43.252 42.059 0.042 0.000 1.313 144 L HN 0.661 nan 8.230 nan 0.000 0.406 145 K N 3.988 124.520 120.400 0.220 0.000 2.183 145 K HA 0.902 5.225 4.320 0.004 0.000 0.274 145 K C -0.919 175.813 176.600 0.220 0.000 1.009 145 K CA -0.297 56.100 56.287 0.183 0.000 0.888 145 K CB 1.724 34.332 32.500 0.181 0.000 1.078 145 K HN 0.739 nan 8.250 nan 0.000 0.459 146 A N 4.059 126.943 122.820 0.105 0.000 2.547 146 A HA 0.579 4.901 4.320 0.004 0.000 0.297 146 A C -2.849 174.661 177.584 -0.123 0.000 1.056 146 A CA -1.480 50.539 52.037 -0.030 0.000 0.688 146 A CB 1.468 20.452 19.000 -0.027 0.000 1.282 146 A HN 0.445 nan 8.150 nan 0.000 0.400 147 P HA 0.530 nan 4.420 nan 0.000 0.282 147 P C -0.554 176.665 177.300 -0.136 0.000 1.259 147 P CA -0.395 62.610 63.100 -0.160 0.000 0.826 147 P CB 0.918 32.518 31.700 -0.167 0.000 1.064 148 I N 1.676 122.187 120.570 -0.098 0.000 2.529 148 I HA 0.120 4.292 4.170 0.004 0.000 0.284 148 I C 0.859 176.957 176.117 -0.033 0.000 1.082 148 I CA -0.320 60.952 61.300 -0.048 0.000 1.406 148 I CB 0.145 38.036 38.000 -0.181 0.000 1.405 148 I HN 0.106 nan 8.210 nan 0.000 0.548 149 L N 4.879 126.119 121.223 0.028 0.000 2.399 149 L HA 0.328 4.671 4.340 0.004 0.000 0.265 149 L C 0.677 177.565 176.870 0.031 0.000 1.089 149 L CA -0.653 54.196 54.840 0.014 0.000 0.802 149 L CB 1.391 43.468 42.059 0.030 0.000 1.180 149 L HN 0.672 nan 8.230 nan 0.000 0.454 150 S N -0.908 114.801 115.700 0.016 0.000 2.572 150 S HA 0.001 4.474 4.470 0.004 0.000 0.279 150 S C 0.545 175.172 174.600 0.045 0.000 1.341 150 S CA -0.643 57.569 58.200 0.020 0.000 1.043 150 S CB 0.934 64.140 63.200 0.010 0.000 0.887 150 S HN 0.576 nan 8.310 nan 0.000 0.516 151 D N 1.843 122.272 120.400 0.049 0.000 2.149 151 D HA -0.124 4.519 4.640 0.004 0.000 0.198 151 D C 2.279 178.614 176.300 0.059 0.000 0.990 151 D CA 1.864 55.904 54.000 0.067 0.000 0.839 151 D CB -0.594 40.242 40.800 0.060 0.000 0.948 151 D HN 0.760 nan 8.370 nan 0.000 0.460 152 S N 0.105 115.829 115.700 0.040 0.000 2.368 152 S HA -0.123 4.349 4.470 0.004 0.000 0.225 152 S C 2.082 176.701 174.600 0.031 0.000 1.030 152 S CA 1.569 59.789 58.200 0.033 0.000 0.999 152 S CB -0.270 62.944 63.200 0.022 0.000 0.844 152 S HN 0.116 nan 8.310 nan 0.000 0.459 153 S N 0.637 116.353 115.700 0.028 0.000 2.406 153 S HA -0.073 4.399 4.470 0.004 0.000 0.228 153 S C 2.124 176.741 174.600 0.027 0.000 1.020 153 S CA 0.800 59.011 58.200 0.017 0.000 0.965 153 S CB -1.166 62.040 63.200 0.011 0.000 0.798 153 S HN 0.750 nan 8.310 nan 0.000 0.488 154 c N 2.384 121.021 118.600 0.063 0.000 2.432 154 c HA -0.011 4.562 4.570 0.004 0.000 0.277 154 c C 2.538 176.714 174.090 0.143 0.000 1.249 154 c CA 0.919 57.315 56.329 0.111 0.000 1.725 154 c CB -1.035 41.551 42.510 0.126 0.000 2.028 154 c HN 0.539 nan 8.230 nan 0.000 0.477 155 K N 0.374 120.841 120.400 0.112 0.000 2.148 155 K HA -0.061 4.261 4.320 0.004 0.000 0.204 155 K C 2.192 178.838 176.600 0.077 0.000 1.050 155 K CA 1.605 57.961 56.287 0.115 0.000 0.942 155 K CB -0.153 32.400 32.500 0.089 0.000 0.724 155 K HN 0.426 nan 8.250 nan 0.000 0.446 156 S N 0.735 116.456 115.700 0.034 0.000 2.406 156 S HA -0.059 4.414 4.470 0.004 0.000 0.228 156 S C 2.015 176.583 174.600 -0.054 0.000 1.020 156 S CA 0.993 59.192 58.200 -0.001 0.000 0.965 156 S CB 0.002 63.197 63.200 -0.008 0.000 0.798 156 S HN 0.404 nan 8.310 nan 0.000 0.488 157 A N 0.142 122.888 122.820 -0.123 0.000 1.968 157 A HA 0.112 4.434 4.320 0.004 0.000 0.217 157 A C 0.321 177.604 177.584 -0.503 0.000 1.169 157 A CA 0.741 52.552 52.037 -0.376 0.000 0.638 157 A CB -0.233 18.441 19.000 -0.543 0.000 0.812 157 A HN 0.553 nan 8.150 nan 0.000 0.446 158 Y N -0.255 120.085 120.300 0.067 0.000 2.662 158 Y HA 0.338 4.892 4.550 0.006 0.000 0.358 158 Y C -2.758 173.204 175.900 0.104 0.000 1.041 158 Y CA -2.827 55.345 58.100 0.120 0.000 1.184 158 Y CB 0.606 39.197 38.460 0.219 0.000 1.114 158 Y HN 0.089 nan 8.280 nan 0.000 0.650 159 P HA 0.094 nan 4.420 nan 0.000 0.267 159 P C 1.068 178.437 177.300 0.115 0.000 1.205 159 P CA 1.149 64.318 63.100 0.114 0.000 0.765 159 P CB 0.984 32.724 31.700 0.066 0.000 0.828 160 G N 2.856 111.713 108.800 0.095 0.000 2.189 160 G HA2 -0.308 3.655 3.960 0.004 0.000 0.267 160 G HA3 -0.308 3.655 3.960 0.004 0.000 0.267 160 G C 0.698 175.644 174.900 0.076 0.000 0.975 160 G CA 0.251 45.392 45.100 0.069 0.000 0.644 160 G HN 0.620 nan 8.290 nan 0.000 0.537 161 Q N -0.783 119.097 119.800 0.133 0.000 2.246 161 Q HA 0.333 4.675 4.340 0.004 0.000 0.222 161 Q C 0.662 176.774 176.000 0.187 0.000 0.851 161 Q CA -0.046 55.833 55.803 0.127 0.000 0.945 161 Q CB 1.140 29.984 28.738 0.176 0.000 1.122 161 Q HN 0.512 nan 8.270 nan 0.000 0.508 162 I N 3.043 123.732 120.570 0.198 0.000 2.342 162 I HA 0.156 4.328 4.170 0.004 0.000 0.291 162 I C 0.886 177.080 176.117 0.128 0.000 1.010 162 I CA 0.073 61.486 61.300 0.189 0.000 1.308 162 I CB 1.004 39.113 38.000 0.181 0.000 1.400 162 I HN 0.025 nan 8.210 nan 0.000 0.488 163 T N 1.250 115.877 114.554 0.122 0.000 2.937 163 T HA 0.263 4.615 4.350 0.004 0.000 0.283 163 T C 1.163 175.916 174.700 0.089 0.000 1.012 163 T CA -0.205 61.947 62.100 0.086 0.000 0.997 163 T CB 1.344 70.254 68.868 0.070 0.000 1.136 163 T HN 0.573 nan 8.240 nan 0.000 0.551 164 S N 0.169 115.907 115.700 0.062 0.000 2.547 164 S HA -0.046 4.426 4.470 0.004 0.000 0.235 164 S C 0.981 175.622 174.600 0.068 0.000 0.980 164 S CA 0.191 58.424 58.200 0.055 0.000 0.941 164 S CB -0.670 62.543 63.200 0.021 0.000 0.763 164 S HN 0.688 nan 8.310 nan 0.000 0.532 165 N N 0.811 119.565 118.700 0.090 0.000 2.268 165 N HA 0.372 5.115 4.740 0.004 0.000 0.204 165 N C -0.364 175.271 175.510 0.209 0.000 1.124 165 N CA 0.256 53.392 53.050 0.144 0.000 0.838 165 N CB 0.221 38.809 38.487 0.168 0.000 0.994 165 N HN 0.537 nan 8.380 nan 0.000 0.489 166 M N 0.168 119.877 119.600 0.181 0.000 2.644 166 M HA 0.483 4.965 4.480 0.004 0.000 0.304 166 M C -1.192 175.231 176.300 0.205 0.000 1.215 166 M CA -1.059 54.326 55.300 0.141 0.000 0.871 166 M CB 2.535 35.202 32.600 0.112 0.000 1.740 166 M HN -0.045 nan 8.290 nan 0.000 0.464 167 F N -0.971 119.033 119.950 0.090 0.000 2.645 167 F HA 0.826 5.354 4.527 0.003 0.000 0.310 167 F C -1.620 174.243 175.800 0.105 0.000 1.102 167 F CA -1.281 56.767 58.000 0.080 0.000 0.952 167 F CB 0.834 39.872 39.000 0.064 0.000 1.326 167 F HN 0.496 nan 8.300 nan 0.000 0.456 168 c N 2.317 121.073 118.600 0.259 0.000 2.391 168 c HA 0.980 5.553 4.570 0.004 0.000 0.339 168 c C 0.174 174.454 174.090 0.317 0.000 1.205 168 c CA -0.034 56.405 56.329 0.183 0.000 1.937 168 c CB 0.493 43.075 42.510 0.121 0.000 2.341 168 c HN 1.106 nan 8.230 nan 0.000 0.516 169 A N 1.940 124.927 122.820 0.277 0.000 2.539 169 A HA 1.008 5.330 4.320 0.004 0.000 0.296 169 A C -0.118 177.514 177.584 0.080 0.000 1.073 169 A CA 0.372 52.479 52.037 0.117 0.000 0.700 169 A CB 1.369 20.337 19.000 -0.054 0.000 1.296 169 A HN 2.103 nan 8.150 nan 0.000 0.405 170 G N -0.503 108.230 108.800 -0.111 0.000 2.247 170 G HA2 0.365 4.327 3.960 0.004 0.000 0.229 170 G HA3 0.365 4.327 3.960 0.004 0.000 0.229 170 G C -1.784 172.802 174.900 -0.523 0.000 1.345 170 G CA -0.395 44.608 45.100 -0.162 0.000 1.100 170 G HN 1.255 nan 8.290 nan 0.000 0.473 171 Y N 0.443 120.773 120.300 0.050 0.000 2.346 171 Y HA 0.553 5.103 4.550 -0.001 0.000 0.332 171 Y C 1.401 177.316 175.900 0.025 0.000 0.985 171 Y CA -0.872 57.248 58.100 0.033 0.000 1.112 171 Y CB 1.854 40.331 38.460 0.029 0.000 1.170 171 Y HN 0.428 nan 8.280 nan 0.000 0.447 172 L N 1.986 123.281 121.223 0.120 0.000 2.191 172 L HA -0.168 4.174 4.340 0.004 0.000 0.212 172 L C 2.161 179.073 176.870 0.070 0.000 1.103 172 L CA 1.397 56.278 54.840 0.067 0.000 0.769 172 L CB -0.063 42.016 42.059 0.034 0.000 0.908 172 L HN 0.746 nan 8.230 nan 0.000 0.438 173 E N 0.795 121.056 120.200 0.101 0.000 2.427 173 E HA 0.055 4.408 4.350 0.004 0.000 0.196 173 E C 1.075 177.710 176.600 0.059 0.000 1.028 173 E CA 0.820 57.261 56.400 0.068 0.000 0.864 173 E CB -0.016 29.723 29.700 0.064 0.000 0.813 173 E HN 0.369 nan 8.360 nan 0.000 0.514 174 G N 0.194 109.047 108.800 0.089 0.000 2.681 174 G HA2 -0.101 3.861 3.960 0.004 0.000 0.220 174 G HA3 -0.101 3.861 3.960 0.004 0.000 0.220 174 G C 0.822 175.745 174.900 0.039 0.000 1.353 174 G CA 0.742 45.883 45.100 0.070 0.000 0.872 174 G HN 1.009 nan 8.290 nan 0.000 0.557 175 G N -1.715 107.096 108.800 0.018 0.000 2.304 175 G HA2 -0.221 3.742 3.960 0.004 0.000 0.252 175 G HA3 -0.221 3.742 3.960 0.004 0.000 0.252 175 G C 0.325 175.210 174.900 -0.026 0.000 1.014 175 G CA 1.882 46.972 45.100 -0.017 0.000 0.619 175 G HN 1.455 nan 8.290 nan 0.000 0.525 176 K N 0.321 120.723 120.400 0.005 0.000 2.507 176 K HA 0.624 4.947 4.320 0.004 0.000 0.251 176 K C -1.420 175.283 176.600 0.171 0.000 0.943 176 K CA -0.761 55.551 56.287 0.042 0.000 0.794 176 K CB 2.448 34.904 32.500 -0.074 0.000 1.188 176 K HN 0.161 nan 8.250 nan 0.000 0.428 177 D N 0.248 120.726 120.400 0.131 0.000 2.764 177 D HA 0.137 4.780 4.640 0.004 0.000 0.293 177 D C -1.024 175.341 176.300 0.108 0.000 1.287 177 D CA -0.274 53.812 54.000 0.144 0.000 0.768 177 D CB 1.407 42.272 40.800 0.109 0.000 1.288 177 D HN 0.426 nan 8.370 nan 0.000 0.426 178 S N -0.561 115.217 115.700 0.129 0.000 2.713 178 S HA 0.818 5.291 4.470 0.004 0.000 0.277 178 S C 0.091 174.725 174.600 0.056 0.000 1.168 178 S CA -0.446 57.814 58.200 0.101 0.000 0.994 178 S CB 1.592 64.886 63.200 0.157 0.000 1.054 178 S HN 0.768 nan 8.310 nan 0.000 0.555 179 c N -0.530 118.102 118.600 0.054 0.000 3.272 179 c HA 0.390 4.962 4.570 0.004 0.000 0.363 179 c C -1.377 172.769 174.090 0.094 0.000 1.514 179 c CA -0.656 55.702 56.329 0.048 0.000 1.185 179 c CB 0.718 43.232 42.510 0.007 0.000 1.716 179 c HN 0.982 nan 8.230 nan 0.000 0.440 180 Q N 1.048 120.916 119.800 0.113 0.000 2.286 180 Q HA 0.369 4.712 4.340 0.004 0.000 0.290 180 Q C 1.004 177.187 176.000 0.304 0.000 1.049 180 Q CA 1.188 57.113 55.803 0.204 0.000 0.923 180 Q CB 0.119 28.998 28.738 0.234 0.000 1.183 180 Q HN 1.538 nan 8.270 nan 0.000 0.383 181 G N 3.069 112.079 108.800 0.349 0.000 2.259 181 G HA2 -0.212 3.751 3.960 0.004 0.000 0.217 181 G HA3 -0.212 3.751 3.960 0.004 0.000 0.217 181 G C 0.426 175.580 174.900 0.424 0.000 1.001 181 G CA 0.118 45.502 45.100 0.473 0.000 0.627 181 G HN 0.617 nan 8.290 nan 0.000 0.501 182 D N 1.112 121.681 120.400 0.281 0.000 2.333 182 D HA 0.200 4.842 4.640 0.004 0.000 0.208 182 D C 1.364 177.778 176.300 0.191 0.000 0.984 182 D CA 0.705 54.837 54.000 0.220 0.000 0.873 182 D CB 0.105 40.992 40.800 0.144 0.000 0.935 182 D HN 0.338 nan 8.370 nan 0.000 0.521 183 S N -0.527 115.292 115.700 0.198 0.000 2.573 183 S HA 0.243 4.715 4.470 0.004 0.000 0.297 183 S C 1.536 176.174 174.600 0.063 0.000 1.280 183 S CA 0.972 59.276 58.200 0.174 0.000 1.061 183 S CB 0.744 64.125 63.200 0.302 0.000 0.812 183 S HN 0.498 nan 8.310 nan 0.000 0.500 184 G N 2.392 111.212 108.800 0.034 0.000 2.241 184 G HA2 -0.193 3.770 3.960 0.004 0.000 0.244 184 G HA3 -0.193 3.770 3.960 0.004 0.000 0.244 184 G C 0.449 175.389 174.900 0.068 0.000 0.998 184 G CA -0.010 45.088 45.100 -0.003 0.000 0.621 184 G HN 1.146 nan 8.290 nan 0.000 0.519 185 G N 1.014 109.881 108.800 0.111 0.000 2.636 185 G HA2 0.537 4.499 3.960 0.004 0.000 0.246 185 G HA3 0.537 4.499 3.960 0.004 0.000 0.246 185 G C -1.738 173.252 174.900 0.150 0.000 1.216 185 G CA -0.059 45.122 45.100 0.135 0.000 0.854 185 G HN 0.364 nan 8.290 nan 0.000 0.572 186 P HA 0.325 nan 4.420 nan 0.000 0.281 186 P C -0.751 176.629 177.300 0.133 0.000 1.249 186 P CA -0.440 62.762 63.100 0.170 0.000 0.810 186 P CB 1.759 33.629 31.700 0.283 0.000 1.008 187 V N 3.048 123.020 119.914 0.096 0.000 2.357 187 V HA 0.199 4.321 4.120 0.004 0.000 0.281 187 V C 0.070 176.180 176.094 0.027 0.000 1.015 187 V CA -0.645 61.676 62.300 0.036 0.000 0.827 187 V CB 1.802 33.610 31.823 -0.025 0.000 1.018 187 V HN 0.248 nan 8.190 nan 0.000 0.432 188 V N 4.027 123.948 119.914 0.010 0.000 2.398 188 V HA 0.476 4.598 4.120 0.004 0.000 0.286 188 V C -0.195 175.881 176.094 -0.031 0.000 1.026 188 V CA -0.277 62.000 62.300 -0.038 0.000 0.868 188 V CB 1.631 33.406 31.823 -0.080 0.000 0.982 188 V HN 0.975 nan 8.190 nan 0.000 0.443 189 c N 2.804 121.371 118.600 -0.054 0.000 2.364 189 c HA 0.529 5.101 4.570 0.004 0.000 0.324 189 c C 0.854 174.910 174.090 -0.056 0.000 1.234 189 c CA -0.858 55.436 56.329 -0.059 0.000 1.417 189 c CB 0.482 42.933 42.510 -0.097 0.000 2.101 189 c HN 1.003 nan 8.230 nan 0.000 0.466 190 S N 1.422 117.099 115.700 -0.040 0.000 3.631 190 S HA -0.112 4.361 4.470 0.004 0.000 0.366 190 S C 1.237 175.816 174.600 -0.035 0.000 0.993 190 S CA 1.566 59.746 58.200 -0.033 0.000 1.167 190 S CB -1.485 61.691 63.200 -0.039 0.000 0.909 190 S HN 2.447 nan 8.310 nan 0.000 0.478 191 G N -0.657 108.121 108.800 -0.037 0.000 2.155 191 G HA2 -0.325 3.638 3.960 0.004 0.000 0.257 191 G HA3 -0.325 3.638 3.960 0.004 0.000 0.257 191 G C -0.142 174.708 174.900 -0.082 0.000 0.983 191 G CA 0.844 45.914 45.100 -0.050 0.000 0.676 191 G HN 0.576 nan 8.290 nan 0.000 0.528 192 K N -0.693 119.656 120.400 -0.085 0.000 2.385 192 K HA 0.612 4.934 4.320 0.004 0.000 0.248 192 K C -0.400 176.142 176.600 -0.097 0.000 0.955 192 K CA -1.401 54.833 56.287 -0.088 0.000 0.816 192 K CB 2.083 34.549 32.500 -0.056 0.000 1.250 192 K HN 0.239 nan 8.250 nan 0.000 0.434 193 L N 3.231 124.398 121.223 -0.094 0.000 2.407 193 L HA 0.051 4.394 4.340 0.004 0.000 0.282 193 L C 0.908 177.787 176.870 0.016 0.000 1.110 193 L CA 0.811 55.618 54.840 -0.055 0.000 0.863 193 L CB 0.267 42.299 42.059 -0.046 0.000 1.207 193 L HN 0.432 nan 8.230 nan 0.000 0.454 194 Q N 3.741 123.562 119.800 0.034 0.000 2.392 194 Q HA 0.392 4.735 4.340 0.004 0.000 0.219 194 Q C 0.509 176.673 176.000 0.274 0.000 0.895 194 Q CA 0.654 56.495 55.803 0.063 0.000 0.929 194 Q CB 1.193 29.882 28.738 -0.082 0.000 1.077 194 Q HN 0.805 nan 8.270 nan 0.000 0.532 195 G N 0.096 109.074 108.800 0.298 0.000 2.695 195 G HA2 0.674 4.636 3.960 0.004 0.000 0.290 195 G HA3 0.674 4.636 3.960 0.004 0.000 0.290 195 G C -1.416 173.617 174.900 0.222 0.000 1.410 195 G CA -0.581 44.745 45.100 0.376 0.000 0.844 195 G HN 0.015 nan 8.290 nan 0.000 0.478 196 I N 0.534 121.231 120.570 0.211 0.000 2.498 196 I HA 0.267 4.439 4.170 0.004 0.000 0.290 196 I C -0.037 176.212 176.117 0.219 0.000 1.032 196 I CA -1.083 60.322 61.300 0.176 0.000 1.073 196 I CB 2.416 40.479 38.000 0.104 0.000 1.251 196 I HN 0.165 nan 8.210 nan 0.000 0.426 197 V N 4.954 125.010 119.914 0.237 0.000 2.475 197 V HA -0.032 4.090 4.120 0.004 0.000 0.292 197 V C 0.875 177.005 176.094 0.061 0.000 1.003 197 V CA 0.755 63.140 62.300 0.141 0.000 1.120 197 V CB 0.697 32.624 31.823 0.175 0.000 0.937 197 V HN 0.985 nan 8.190 nan 0.000 0.476 198 S N 5.255 120.890 115.700 -0.108 0.000 2.942 198 S HA 0.338 4.811 4.470 0.004 0.000 0.220 198 S C 0.081 174.774 174.600 0.155 0.000 0.945 198 S CA 0.077 58.352 58.200 0.125 0.000 0.851 198 S CB 0.500 63.780 63.200 0.134 0.000 0.820 198 S HN 0.879 nan 8.310 nan 0.000 0.624 199 W N -0.285 120.847 121.300 -0.281 0.000 2.923 199 W HA 0.647 5.311 4.660 0.007 0.000 0.373 199 W C -0.396 175.946 176.519 -0.295 0.000 1.205 199 W CA -0.481 56.703 57.345 -0.268 0.000 1.180 199 W CB 0.297 29.590 29.460 -0.278 0.000 1.477 199 W HN 0.543 nan 8.180 nan 0.000 0.581 200 G N -0.108 108.723 108.800 0.051 0.000 2.488 200 G HA2 0.419 4.381 3.960 0.004 0.000 0.301 200 G HA3 0.419 4.381 3.960 0.004 0.000 0.301 200 G C -2.015 173.005 174.900 0.199 0.000 1.339 200 G CA -0.386 44.658 45.100 -0.092 0.000 0.803 200 G HN 0.709 nan 8.290 nan 0.000 0.482 201 S N 0.003 115.841 115.700 0.230 0.000 2.622 201 S HA 0.624 5.097 4.470 0.004 0.000 0.283 201 S C 0.775 175.465 174.600 0.150 0.000 1.197 201 S CA 1.259 59.612 58.200 0.254 0.000 1.146 201 S CB -0.189 63.239 63.200 0.380 0.000 1.007 201 S HN 2.596 nan 8.310 nan 0.000 0.478 202 G N 3.278 112.145 108.800 0.112 0.000 2.598 202 G HA2 -0.203 3.759 3.960 0.004 0.000 0.244 202 G HA3 -0.203 3.759 3.960 0.004 0.000 0.244 202 G C -0.398 174.542 174.900 0.067 0.000 1.302 202 G CA -0.170 44.976 45.100 0.077 0.000 0.903 202 G HN 1.302 nan 8.290 nan 0.000 0.575 203 c N -0.712 117.918 118.600 0.051 0.000 2.608 203 c HA 0.843 5.416 4.570 0.004 0.000 0.325 203 c C 1.122 175.237 174.090 0.042 0.000 1.147 203 c CA 0.781 57.136 56.329 0.043 0.000 1.359 203 c CB 0.596 43.123 42.510 0.028 0.000 1.912 203 c HN 2.736 nan 8.230 nan 0.000 0.466 204 A N 1.845 124.697 122.820 0.053 0.000 2.826 204 A HA -0.183 4.139 4.320 0.004 0.000 0.274 204 A C 0.274 177.886 177.584 0.046 0.000 1.443 204 A CA 1.050 53.120 52.037 0.056 0.000 0.833 204 A CB -1.451 17.572 19.000 0.038 0.000 1.023 204 A HN 0.853 nan 8.150 nan 0.000 0.600 205 Q N 0.095 119.923 119.800 0.047 0.000 2.299 205 Q HA 0.336 4.678 4.340 0.004 0.000 0.246 205 Q C 0.463 176.482 176.000 0.031 0.000 0.935 205 Q CA -0.103 55.722 55.803 0.036 0.000 0.887 205 Q CB 0.814 29.574 28.738 0.037 0.000 1.223 205 Q HN 0.651 nan 8.270 nan 0.000 0.439 206 K N 2.388 122.800 120.400 0.021 0.000 2.401 206 K HA -0.069 4.253 4.320 0.004 0.000 0.278 206 K C -0.164 176.433 176.600 -0.005 0.000 1.018 206 K CA 0.058 56.354 56.287 0.016 0.000 0.981 206 K CB 0.292 32.798 32.500 0.011 0.000 0.933 206 K HN 0.517 nan 8.250 nan 0.000 0.477 207 N N 2.311 121.005 118.700 -0.011 0.000 2.708 207 N HA -0.178 4.564 4.740 0.004 0.000 0.251 207 N C -1.311 174.127 175.510 -0.119 0.000 1.123 207 N CA 1.206 54.224 53.050 -0.054 0.000 0.739 207 N CB -0.761 37.690 38.487 -0.059 0.000 1.113 207 N HN 0.588 nan 8.380 nan 0.000 0.561 208 K N 0.268 120.627 120.400 -0.069 0.000 2.753 208 K HA 0.258 4.581 4.320 0.004 0.000 0.185 208 K C -2.433 174.202 176.600 0.059 0.000 1.071 208 K CA -1.032 55.214 56.287 -0.068 0.000 0.999 208 K CB 1.958 34.466 32.500 0.013 0.000 1.244 208 K HN 0.035 nan 8.250 nan 0.000 0.594 209 P HA 0.072 nan 4.420 nan 0.000 0.276 209 P C 0.240 177.577 177.300 0.063 0.000 1.261 209 P CA -0.274 62.881 63.100 0.091 0.000 0.800 209 P CB 0.762 32.508 31.700 0.078 0.000 1.066 210 G N -0.215 108.594 108.800 0.015 0.000 2.491 210 G HA2 0.403 4.365 3.960 0.004 0.000 0.242 210 G HA3 0.403 4.365 3.960 0.004 0.000 0.242 210 G C -0.584 174.012 174.900 -0.506 0.000 1.266 210 G CA -0.342 44.606 45.100 -0.253 0.000 0.844 210 G HN 0.338 nan 8.290 nan 0.000 0.571 211 V N 2.007 121.289 119.914 -1.053 0.000 2.459 211 V HA 0.466 4.588 4.120 0.004 0.000 0.295 211 V C -0.984 174.356 176.094 -1.257 0.000 1.029 211 V CA -0.664 60.948 62.300 -1.148 0.000 0.874 211 V CB 0.889 31.608 31.823 -1.839 0.000 0.985 211 V HN 0.638 nan 8.190 nan 0.000 0.438 212 Y N 0.784 120.680 120.300 -0.675 0.000 2.462 212 Y HA 0.497 5.049 4.550 0.003 0.000 0.346 212 Y C 0.799 176.421 175.900 -0.462 0.000 0.976 212 Y CA -0.888 56.837 58.100 -0.625 0.000 1.044 212 Y CB 1.918 39.716 38.460 -1.104 0.000 1.230 212 Y HN 0.549 nan 8.280 nan 0.000 0.455 213 T N 2.615 117.149 114.554 -0.034 0.000 2.888 213 T HA 0.057 4.409 4.350 0.004 0.000 0.301 213 T C 0.028 174.877 174.700 0.248 0.000 1.001 213 T CA -0.449 61.712 62.100 0.102 0.000 1.147 213 T CB 0.184 69.092 68.868 0.066 0.000 0.931 213 T HN 0.382 nan 8.240 nan 0.000 0.541 214 K N 3.809 124.441 120.400 0.387 0.000 2.183 214 K HA 0.214 4.536 4.320 0.004 0.000 0.272 214 K C 1.083 177.955 176.600 0.455 0.000 1.113 214 K CA -0.340 56.260 56.287 0.521 0.000 0.949 214 K CB -0.051 32.697 32.500 0.414 0.000 1.365 214 K HN 0.394 nan 8.250 nan 0.000 0.420 215 V N 3.178 123.338 119.914 0.410 0.000 2.380 215 V HA -0.374 3.748 4.120 0.004 0.000 0.251 215 V C 2.336 178.606 176.094 0.294 0.000 1.063 215 V CA 2.007 64.530 62.300 0.371 0.000 1.055 215 V CB -1.019 30.950 31.823 0.242 0.000 0.657 215 V HN 0.998 nan 8.190 nan 0.000 0.455 216 c N 0.391 119.092 118.600 0.169 0.000 2.409 216 c HA -0.090 4.483 4.570 0.004 0.000 0.284 216 c C 2.193 176.305 174.090 0.036 0.000 1.354 216 c CA 0.705 57.081 56.329 0.079 0.000 1.787 216 c CB -1.710 40.812 42.510 0.020 0.000 1.900 216 c HN 0.584 nan 8.230 nan 0.000 0.520 217 N N -0.178 118.507 118.700 -0.026 0.000 2.467 217 N HA 0.070 4.812 4.740 0.004 0.000 0.184 217 N C 0.602 175.889 175.510 -0.371 0.000 1.106 217 N CA 0.869 53.764 53.050 -0.258 0.000 0.892 217 N CB -0.313 37.895 38.487 -0.464 0.000 0.969 217 N HN 0.761 nan 8.380 nan 0.000 0.454 218 Y N -1.127 119.252 120.300 0.131 0.000 2.500 218 Y HA 0.255 4.807 4.550 0.004 0.000 0.246 218 Y C 1.773 177.821 175.900 0.246 0.000 1.146 218 Y CA -0.272 57.969 58.100 0.234 0.000 1.230 218 Y CB 0.239 38.863 38.460 0.273 0.000 1.214 218 Y HN -0.204 nan 8.280 nan 0.000 0.526 219 V N -0.193 119.864 119.914 0.238 0.000 2.332 219 V HA -0.305 3.818 4.120 0.004 0.000 0.248 219 V C 2.166 178.328 176.094 0.113 0.000 1.055 219 V CA 2.497 64.886 62.300 0.148 0.000 1.038 219 V CB -0.862 31.011 31.823 0.083 0.000 0.651 219 V HN 0.532 nan 8.190 nan 0.000 0.450 220 S N -1.142 114.633 115.700 0.124 0.000 2.387 220 S HA -0.247 4.225 4.470 0.004 0.000 0.226 220 S C 1.615 176.286 174.600 0.118 0.000 1.026 220 S CA 1.266 59.519 58.200 0.087 0.000 0.972 220 S CB -0.775 62.467 63.200 0.071 0.000 0.814 220 S HN 0.740 nan 8.310 nan 0.000 0.477 221 W N 2.670 124.008 121.300 0.064 0.000 2.355 221 W HA 0.025 4.687 4.660 0.004 0.000 0.309 221 W C 1.714 178.244 176.519 0.018 0.000 1.206 221 W CA 0.986 58.374 57.345 0.071 0.000 1.284 221 W CB -0.510 29.069 29.460 0.198 0.000 1.145 221 W HN 0.212 nan 8.180 nan 0.000 0.502 222 I N 0.891 121.416 120.570 -0.075 0.000 2.127 222 I HA -0.362 3.810 4.170 0.004 0.000 0.241 222 I C 2.412 178.274 176.117 -0.425 0.000 1.075 222 I CA 1.905 62.977 61.300 -0.380 0.000 1.334 222 I CB -0.706 37.239 38.000 -0.091 0.000 1.040 222 I HN -0.053 nan 8.210 nan 0.000 0.405 223 K N 0.350 120.610 120.400 -0.233 0.000 2.057 223 K HA -0.213 4.110 4.320 0.004 0.000 0.207 223 K C 2.222 178.672 176.600 -0.250 0.000 1.049 223 K CA 1.449 57.606 56.287 -0.217 0.000 0.931 223 K CB -0.158 32.276 32.500 -0.111 0.000 0.714 223 K HN 0.302 nan 8.250 nan 0.000 0.440 224 Q N -0.163 119.504 119.800 -0.223 0.000 2.079 224 Q HA -0.087 4.256 4.340 0.004 0.000 0.200 224 Q C 2.062 177.887 176.000 -0.291 0.000 0.974 224 Q CA 1.776 57.462 55.803 -0.196 0.000 0.840 224 Q CB -0.010 28.666 28.738 -0.103 0.000 0.898 224 Q HN 0.249 nan 8.270 nan 0.000 0.430 225 T N 0.633 114.895 114.554 -0.488 0.000 2.708 225 T HA -0.135 4.218 4.350 0.004 0.000 0.266 225 T C 1.691 176.042 174.700 -0.583 0.000 1.037 225 T CA 1.074 62.831 62.100 -0.572 0.000 1.146 225 T CB -0.197 68.079 68.868 -0.988 0.000 0.865 225 T HN 0.086 nan 8.240 nan 0.000 0.435 226 I N 1.565 121.653 120.570 -0.803 0.000 2.226 226 I HA -0.108 4.065 4.170 0.004 0.000 0.245 226 I C 2.620 178.495 176.117 -0.403 0.000 1.100 226 I CA 0.926 61.607 61.300 -1.032 0.000 1.374 226 I CB -0.587 36.740 38.000 -1.123 0.000 1.057 226 I HN 0.188 nan 8.210 nan 0.000 0.413 227 A N -1.155 121.497 122.820 -0.279 0.000 2.067 227 A HA -0.099 4.223 4.320 0.004 0.000 0.219 227 A C 2.260 179.805 177.584 -0.065 0.000 1.158 227 A CA 1.835 53.797 52.037 -0.125 0.000 0.661 227 A CB -0.483 18.451 19.000 -0.110 0.000 0.801 227 A HN 0.397 nan 8.150 nan 0.000 0.452 228 S N -0.132 115.516 115.700 -0.087 0.000 2.557 228 S HA 0.194 4.666 4.470 0.004 0.000 0.223 228 S C 0.386 175.002 174.600 0.027 0.000 0.969 228 S CA -0.538 57.645 58.200 -0.028 0.000 0.927 228 S CB -0.035 63.137 63.200 -0.048 0.000 0.806 228 S HN 0.574 nan 8.310 nan 0.000 0.489 229 N N 0.000 118.752 118.700 0.086 0.000 1.763 229 N HA 0.000 4.743 4.740 0.004 0.000 0.220 229 N CA 0.000 53.180 53.050 0.217 0.000 0.885 229 N CB 0.000 38.682 38.487 0.325 0.000 1.341 229 N HN 0.000 nan 8.380 nan 0.000 0.667