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 3b59_1_F DATA FIRST_RESID 3 DATA SEQUENCE LSRVTEIRYV GYGVKDFDAE KAFYADVWGL EPVGEDANNA WFKAQGADEH DATA SEQUENCE HVVQLRRADE NRIDVIALAA DSRSDVDALR ASVEAAGCKV ASEPAVLATP DATA SEQUENCE GGGYGFRFFS PDGLLFEVSS DVAKGAKRDL ARWEGVPVKI SHIVLHSPNH DATA SEQUENCE QDXVKFFTDV LGFKVSDWLG DFXCFLRCNS AHHRIAILPG PPCLNHVAYD DATA SEQUENCE XLSVDDXXRG AHRLKVKGID IGWGPGRHTA GNNTFSYFVT PGGFVTEYTS DATA SEQUENCE ELEEVDFDTH QYKVHVPAPX VXDQWGIGTG GPQTLPHPHA NPGLFQTAEA DATA SEQUENCE E VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 L HA 0.000 nan 4.340 nan 0.000 0.249 3 L C 0.000 176.867 176.870 -0.004 0.000 1.165 3 L CA 0.000 54.839 54.840 -0.001 0.000 0.813 3 L CB 0.000 42.053 42.059 -0.011 0.000 0.961 4 S N 0.556 116.247 115.700 -0.014 0.000 2.586 4 S HA 0.881 5.351 4.470 0.000 0.000 0.274 4 S C -0.612 173.966 174.600 -0.037 0.000 1.281 4 S CA -0.760 57.428 58.200 -0.020 0.000 1.035 4 S CB 1.237 64.431 63.200 -0.010 0.000 0.962 4 S HN 0.646 nan 8.310 nan 0.000 0.512 5 R N -0.597 119.867 120.500 -0.059 0.000 2.739 5 R HA 0.611 4.951 4.340 0.000 0.000 0.271 5 R C -1.761 174.453 176.300 -0.143 0.000 1.010 5 R CA -1.018 55.023 56.100 -0.099 0.000 0.897 5 R CB 0.588 30.827 30.300 -0.101 0.000 1.236 5 R HN 0.383 nan 8.270 nan 0.000 0.466 6 V N 1.826 121.629 119.914 -0.185 0.000 2.673 6 V HA 0.060 4.180 4.120 0.000 0.000 0.303 6 V C 1.143 177.033 176.094 -0.340 0.000 1.046 6 V CA 1.035 63.217 62.300 -0.197 0.000 1.126 6 V CB 1.273 33.017 31.823 -0.132 0.000 0.934 6 V HN 1.065 nan 8.190 nan 0.000 0.487 7 T N 0.039 114.449 114.554 -0.241 0.000 3.043 7 T HA 0.398 4.748 4.350 0.000 0.000 0.272 7 T C 0.202 174.786 174.700 -0.193 0.000 0.990 7 T CA -0.202 61.731 62.100 -0.278 0.000 0.897 7 T CB 0.517 69.256 68.868 -0.215 0.000 1.111 7 T HN 0.570 nan 8.240 nan 0.000 0.529 8 E N 0.012 120.146 120.200 -0.110 0.000 2.421 8 E HA 0.433 4.783 4.350 0.000 0.000 0.278 8 E C -1.795 174.829 176.600 0.039 0.000 1.141 8 E CA -0.664 55.719 56.400 -0.029 0.000 0.880 8 E CB 1.430 31.112 29.700 -0.030 0.000 1.381 8 E HN 0.263 nan 8.360 nan 0.000 0.436 9 I N 1.982 122.584 120.570 0.052 0.000 2.377 9 I HA 0.381 4.551 4.170 0.000 0.000 0.293 9 I C 1.572 177.699 176.117 0.017 0.000 0.987 9 I CA -0.304 61.025 61.300 0.049 0.000 1.185 9 I CB 1.419 39.448 38.000 0.049 0.000 1.341 9 I HN 0.319 nan 8.210 nan 0.000 0.455 10 R N 4.405 124.895 120.500 -0.016 0.000 2.056 10 R HA 0.190 4.530 4.340 0.000 0.000 0.215 10 R C -0.639 175.730 176.300 0.115 0.000 1.205 10 R CA 0.747 56.865 56.100 0.030 0.000 1.020 10 R CB 0.328 30.643 30.300 0.025 0.000 0.911 10 R HN 0.687 nan 8.270 nan 0.000 0.451 11 Y N -3.362 116.901 120.300 -0.063 0.000 2.750 11 Y HA 0.571 5.121 4.550 0.000 0.000 0.335 11 Y C -1.493 174.364 175.900 -0.071 0.000 1.252 11 Y CA -1.507 56.572 58.100 -0.036 0.000 1.064 11 Y CB 1.083 39.533 38.460 -0.015 0.000 1.321 11 Y HN -0.310 nan 8.280 nan 0.000 0.451 12 V N 1.334 121.338 119.914 0.151 0.000 2.588 12 V HA 0.787 4.907 4.120 0.000 0.000 0.304 12 V C -0.013 176.112 176.094 0.051 0.000 1.042 12 V CA -0.293 61.933 62.300 -0.124 0.000 0.877 12 V CB 1.653 33.306 31.823 -0.283 0.000 0.996 12 V HN 1.144 nan 8.190 nan 0.000 0.425 13 G N 3.304 112.049 108.800 -0.091 0.000 2.384 13 G HA2 0.596 4.556 3.960 0.000 0.000 0.316 13 G HA3 0.596 4.556 3.960 0.000 0.000 0.316 13 G C -1.286 173.498 174.900 -0.194 0.000 1.160 13 G CA -0.186 44.929 45.100 0.025 0.000 0.936 13 G HN 0.472 nan 8.290 nan 0.000 0.455 14 Y N 0.873 121.104 120.300 -0.115 0.000 2.387 14 Y HA 0.567 5.117 4.550 0.000 0.000 0.330 14 Y C 0.941 176.830 175.900 -0.020 0.000 1.133 14 Y CA -0.597 57.397 58.100 -0.177 0.000 1.152 14 Y CB 2.283 40.502 38.460 -0.402 0.000 1.215 14 Y HN 0.585 nan 8.280 nan 0.000 0.466 15 G N 1.830 110.762 108.800 0.220 0.000 2.415 15 G HA2 0.532 4.492 3.960 0.000 0.000 0.317 15 G HA3 0.532 4.492 3.960 0.000 0.000 0.317 15 G C -1.428 173.662 174.900 0.317 0.000 1.152 15 G CA -0.447 44.777 45.100 0.206 0.000 0.956 15 G HN 0.438 nan 8.290 nan 0.000 0.458 16 V N 3.090 123.190 119.914 0.310 0.000 2.513 16 V HA 0.336 4.457 4.120 0.000 0.000 0.299 16 V C 1.033 177.270 176.094 0.238 0.000 1.035 16 V CA -0.772 61.726 62.300 0.331 0.000 0.889 16 V CB 1.961 33.987 31.823 0.338 0.000 0.988 16 V HN 0.781 nan 8.190 nan 0.000 0.440 17 K N 1.116 121.616 120.400 0.166 0.000 1.991 17 K HA -0.031 4.289 4.320 0.000 0.000 0.207 17 K C 0.799 177.475 176.600 0.126 0.000 1.045 17 K CA 1.010 57.363 56.287 0.110 0.000 0.937 17 K CB 0.082 32.615 32.500 0.055 0.000 0.720 17 K HN 0.694 nan 8.250 nan 0.000 0.438 18 D N 0.777 121.239 120.400 0.103 0.000 2.713 18 D HA -0.031 4.609 4.640 0.000 0.000 0.229 18 D C 0.706 177.087 176.300 0.135 0.000 1.136 18 D CA -0.134 53.921 54.000 0.092 0.000 1.010 18 D CB -0.207 40.608 40.800 0.025 0.000 1.084 18 D HN 0.035 nan 8.370 nan 0.000 0.495 19 F N 1.548 121.524 119.950 0.042 0.000 2.147 19 F HA -0.265 4.262 4.527 0.000 0.000 0.301 19 F C 1.486 177.326 175.800 0.067 0.000 1.084 19 F CA 1.661 59.695 58.000 0.057 0.000 1.268 19 F CB 0.364 39.390 39.000 0.044 0.000 1.009 19 F HN 0.148 nan 8.300 nan 0.000 0.486 20 D N 0.143 120.588 120.400 0.075 0.000 2.162 20 D HA -0.051 4.589 4.640 0.000 0.000 0.203 20 D C 2.418 178.687 176.300 -0.051 0.000 0.967 20 D CA 1.295 55.287 54.000 -0.014 0.000 0.840 20 D CB -0.738 40.111 40.800 0.082 0.000 0.972 20 D HN 0.378 nan 8.370 nan 0.000 0.482 21 A N 0.922 123.727 122.820 -0.025 0.000 1.902 21 A HA -0.193 4.127 4.320 0.000 0.000 0.217 21 A C 2.151 179.693 177.584 -0.069 0.000 1.181 21 A CA 1.666 53.680 52.037 -0.039 0.000 0.623 21 A CB -0.479 18.496 19.000 -0.041 0.000 0.818 21 A HN 0.096 nan 8.150 nan 0.000 0.443 22 E N -0.080 120.064 120.200 -0.093 0.000 2.150 22 E HA -0.133 4.217 4.350 0.000 0.000 0.193 22 E C 1.963 178.514 176.600 -0.081 0.000 0.985 22 E CA 1.433 57.771 56.400 -0.104 0.000 0.814 22 E CB -0.157 29.514 29.700 -0.048 0.000 0.752 22 E HN 0.599 nan 8.360 nan 0.000 0.466 23 K N -0.491 119.809 120.400 -0.168 0.000 2.002 23 K HA -0.123 4.197 4.320 0.000 0.000 0.209 23 K C 2.016 178.593 176.600 -0.038 0.000 1.048 23 K CA 1.335 57.559 56.287 -0.105 0.000 0.930 23 K CB -0.247 32.101 32.500 -0.253 0.000 0.714 23 K HN 0.178 nan 8.250 nan 0.000 0.438 24 A N 0.451 123.249 122.820 -0.037 0.000 1.969 24 A HA -0.156 4.164 4.320 0.000 0.000 0.218 24 A C 1.927 179.473 177.584 -0.063 0.000 1.169 24 A CA 1.123 53.147 52.037 -0.021 0.000 0.635 24 A CB -0.689 18.309 19.000 -0.004 0.000 0.810 24 A HN 0.493 nan 8.150 nan 0.000 0.445 25 F N -0.369 119.422 119.950 -0.265 0.000 2.075 25 F HA -0.210 4.317 4.527 0.000 0.000 0.297 25 F C 2.098 177.645 175.800 -0.421 0.000 1.113 25 F CA 1.837 59.614 58.000 -0.371 0.000 1.218 25 F CB -0.656 38.013 39.000 -0.552 0.000 0.984 25 F HN 0.315 nan 8.300 nan 0.000 0.472 26 Y N 0.031 120.026 120.300 -0.509 0.000 2.224 26 Y HA -0.152 4.398 4.550 0.000 0.000 0.289 26 Y C 2.557 178.146 175.900 -0.517 0.000 1.146 26 Y CA 1.269 58.938 58.100 -0.718 0.000 1.182 26 Y CB -0.926 36.806 38.460 -1.215 0.000 0.983 26 Y HN 0.208 nan 8.280 nan 0.000 0.524 27 A N 0.214 122.879 122.820 -0.257 0.000 1.831 27 A HA -0.129 4.191 4.320 0.000 0.000 0.213 27 A C 1.831 179.376 177.584 -0.064 0.000 1.223 27 A CA 1.748 53.773 52.037 -0.020 0.000 0.604 27 A CB -0.713 18.372 19.000 0.142 0.000 0.878 27 A HN 0.315 nan 8.150 nan 0.000 0.450 28 D N -0.533 119.818 120.400 -0.081 0.000 2.149 28 D HA -0.043 4.597 4.640 0.000 0.000 0.201 28 D C 1.970 178.191 176.300 -0.132 0.000 0.972 28 D CA 1.548 55.501 54.000 -0.078 0.000 0.835 28 D CB -0.128 40.644 40.800 -0.046 0.000 0.966 28 D HN 0.265 nan 8.370 nan 0.000 0.476 29 V N -0.414 119.357 119.914 -0.239 0.000 2.599 29 V HA -0.006 4.114 4.120 0.000 0.000 0.237 29 V C 2.111 177.975 176.094 -0.383 0.000 1.081 29 V CA 0.182 62.305 62.300 -0.294 0.000 1.107 29 V CB -0.301 31.349 31.823 -0.289 0.000 0.808 29 V HN 0.271 nan 8.190 nan 0.000 0.486 30 W N 1.323 122.036 121.300 -0.979 0.000 2.374 30 W HA 0.011 4.671 4.660 0.000 0.000 0.288 30 W C 1.512 177.833 176.519 -0.329 0.000 1.218 30 W CA 1.543 58.400 57.345 -0.813 0.000 1.245 30 W CB 0.208 28.952 29.460 -1.193 0.000 1.126 30 W HN 0.520 nan 8.180 nan 0.000 0.545 31 G N 0.394 109.061 108.800 -0.222 0.000 2.138 31 G HA2 -0.234 3.726 3.960 0.000 0.000 0.193 31 G HA3 -0.234 3.726 3.960 0.000 0.000 0.193 31 G C -0.189 174.672 174.900 -0.066 0.000 0.998 31 G CA -0.101 44.892 45.100 -0.179 0.000 0.668 31 G HN 0.147 nan 8.290 nan 0.000 0.516 32 L N 0.055 121.295 121.223 0.028 0.000 2.431 32 L HA 0.669 5.009 4.340 0.000 0.000 0.260 32 L C 0.664 177.643 176.870 0.183 0.000 1.098 32 L CA -0.775 54.150 54.840 0.141 0.000 0.800 32 L CB 1.277 43.471 42.059 0.224 0.000 1.210 32 L HN 0.241 nan 8.230 nan 0.000 0.465 33 E N 1.669 122.008 120.200 0.231 0.000 2.158 33 E HA 0.336 4.686 4.350 0.000 0.000 0.271 33 E C -2.470 174.281 176.600 0.252 0.000 0.911 33 E CA -2.092 54.429 56.400 0.201 0.000 0.767 33 E CB 1.922 31.683 29.700 0.102 0.000 1.120 33 E HN 0.211 nan 8.360 nan 0.000 0.405 34 P HA -0.069 nan 4.420 nan 0.000 0.263 34 P C 0.041 177.304 177.300 -0.063 0.000 1.195 34 P CA 0.127 63.234 63.100 0.010 0.000 0.762 34 P CB 1.017 32.756 31.700 0.064 0.000 0.799 35 V N 2.771 122.595 119.914 -0.150 0.000 2.908 35 V HA 0.392 4.512 4.120 0.000 0.000 0.240 35 V C 0.990 177.024 176.094 -0.101 0.000 1.117 35 V CA 1.536 63.767 62.300 -0.115 0.000 1.133 35 V CB 0.003 31.745 31.823 -0.135 0.000 0.857 35 V HN 0.791 nan 8.190 nan 0.000 0.478 36 G N -0.174 108.595 108.800 -0.051 0.000 2.576 36 G HA2 0.615 4.575 3.960 0.000 0.000 0.290 36 G HA3 0.615 4.575 3.960 0.000 0.000 0.290 36 G C -1.698 173.350 174.900 0.247 0.000 1.442 36 G CA -0.072 45.046 45.100 0.031 0.000 0.792 36 G HN 0.256 nan 8.290 nan 0.000 0.491 37 E N -0.806 119.537 120.200 0.238 0.000 2.445 37 E HA 0.684 5.034 4.350 0.000 0.000 0.279 37 E C -1.643 175.111 176.600 0.258 0.000 1.018 37 E CA -0.734 55.832 56.400 0.277 0.000 0.816 37 E CB 2.594 32.380 29.700 0.144 0.000 1.356 37 E HN 0.677 nan 8.360 nan 0.000 0.462 38 D N -0.185 120.349 120.400 0.223 0.000 2.759 38 D HA 0.476 5.116 4.640 0.000 0.000 0.321 38 D C 0.522 176.871 176.300 0.082 0.000 1.267 38 D CA -0.262 53.825 54.000 0.145 0.000 0.933 38 D CB 0.590 41.493 40.800 0.172 0.000 1.431 38 D HN 0.448 nan 8.370 nan 0.000 0.504 39 A N -0.160 122.679 122.820 0.031 0.000 1.948 39 A HA -0.205 4.115 4.320 0.000 0.000 0.220 39 A C 1.397 178.891 177.584 -0.151 0.000 1.177 39 A CA 1.881 53.903 52.037 -0.024 0.000 0.636 39 A CB -1.046 17.938 19.000 -0.027 0.000 0.815 39 A HN 0.631 nan 8.150 nan 0.000 0.449 40 N N -1.126 117.460 118.700 -0.189 0.000 2.177 40 N HA 0.136 4.876 4.740 0.000 0.000 0.218 40 N C -0.900 174.343 175.510 -0.444 0.000 1.182 40 N CA -0.198 52.609 53.050 -0.404 0.000 0.882 40 N CB 0.437 38.772 38.487 -0.253 0.000 1.052 40 N HN 0.390 nan 8.380 nan 0.000 0.519 41 N N 0.547 119.111 118.700 -0.226 0.000 2.329 41 N HA 0.552 5.292 4.740 0.000 0.000 0.282 41 N C -1.627 173.749 175.510 -0.224 0.000 1.198 41 N CA -0.408 52.460 53.050 -0.303 0.000 0.790 41 N CB 2.520 40.610 38.487 -0.662 0.000 1.579 41 N HN -0.095 nan 8.380 nan 0.000 0.475 42 A N 1.070 123.643 122.820 -0.412 0.000 2.455 42 A HA 0.694 5.014 4.320 0.000 0.000 0.300 42 A C -1.728 175.409 177.584 -0.746 0.000 1.040 42 A CA -0.675 51.136 52.037 -0.378 0.000 0.697 42 A CB 1.729 20.638 19.000 -0.153 0.000 1.265 42 A HN 0.561 nan 8.150 nan 0.000 0.407 43 W N 1.226 122.174 121.300 -0.586 0.000 2.689 43 W HA 0.709 5.369 4.660 0.000 0.000 0.340 43 W C -1.587 174.410 176.519 -0.869 0.000 1.060 43 W CA -0.446 56.564 57.345 -0.558 0.000 1.218 43 W CB 2.060 31.193 29.460 -0.544 0.000 1.410 43 W HN 0.580 nan 8.180 nan 0.000 0.528 44 F N 1.247 121.283 119.950 0.144 0.000 2.599 44 F HA 0.448 4.975 4.527 0.000 0.000 0.311 44 F C 0.024 175.919 175.800 0.158 0.000 1.076 44 F CA -1.093 56.968 58.000 0.100 0.000 0.937 44 F CB 2.353 41.351 39.000 -0.003 0.000 1.282 44 F HN 0.005 nan 8.300 nan 0.000 0.460 45 K N 1.372 121.957 120.400 0.308 0.000 2.435 45 K HA 0.882 5.203 4.320 0.000 0.000 0.251 45 K C -1.346 175.377 176.600 0.206 0.000 0.954 45 K CA -0.807 55.613 56.287 0.222 0.000 0.820 45 K CB 2.125 34.690 32.500 0.108 0.000 1.292 45 K HN 0.781 nan 8.250 nan 0.000 0.436 46 A N 2.546 125.481 122.820 0.191 0.000 2.363 46 A HA 0.167 4.487 4.320 0.000 0.000 0.270 46 A C 0.565 178.209 177.584 0.100 0.000 1.121 46 A CA -0.216 51.924 52.037 0.171 0.000 0.800 46 A CB 0.711 19.827 19.000 0.192 0.000 1.052 46 A HN 0.936 nan 8.150 nan 0.000 0.493 47 Q N 1.970 121.811 119.800 0.069 0.000 2.297 47 Q HA -0.049 4.291 4.340 0.000 0.000 0.204 47 Q C 1.510 177.525 176.000 0.026 0.000 0.962 47 Q CA 1.174 56.998 55.803 0.036 0.000 0.879 47 Q CB 0.133 28.879 28.738 0.014 0.000 0.947 47 Q HN 0.905 nan 8.270 nan 0.000 0.462 48 G N -0.305 108.515 108.800 0.032 0.000 3.284 48 G HA2 0.456 4.416 3.960 0.000 0.000 0.236 48 G HA3 0.456 4.416 3.960 0.000 0.000 0.236 48 G C -0.253 174.665 174.900 0.031 0.000 1.158 48 G CA 0.277 45.390 45.100 0.022 0.000 0.774 48 G HN 0.232 nan 8.290 nan 0.000 0.545 49 A N 0.557 123.403 122.820 0.044 0.000 2.486 49 A HA 0.532 4.853 4.320 0.000 0.000 0.300 49 A C 0.363 177.971 177.584 0.040 0.000 1.048 49 A CA -0.289 51.775 52.037 0.044 0.000 0.696 49 A CB 1.244 20.279 19.000 0.060 0.000 1.278 49 A HN 0.107 nan 8.150 nan 0.000 0.405 50 D N 0.891 121.311 120.400 0.032 0.000 2.378 50 D HA -0.022 4.618 4.640 0.000 0.000 0.227 50 D C 0.386 176.713 176.300 0.045 0.000 1.012 50 D CA 0.353 54.370 54.000 0.030 0.000 0.905 50 D CB 0.053 40.868 40.800 0.025 0.000 0.895 50 D HN 0.493 nan 8.370 nan 0.000 0.532 51 E N 0.502 120.737 120.200 0.057 0.000 2.480 51 E HA -0.144 4.206 4.350 0.000 0.000 0.258 51 E C 1.225 177.882 176.600 0.095 0.000 0.984 51 E CA 0.103 56.549 56.400 0.076 0.000 0.930 51 E CB 0.162 29.909 29.700 0.078 0.000 0.936 51 E HN 0.209 nan 8.360 nan 0.000 0.466 52 H N 5.210 124.298 119.070 0.030 0.000 2.321 52 H HA -0.185 4.371 4.556 0.000 0.000 0.295 52 H C 0.150 175.580 175.328 0.171 0.000 1.102 52 H CA 2.338 58.431 56.048 0.075 0.000 1.266 52 H CB 0.221 30.033 29.762 0.085 0.000 1.363 52 H HN 0.750 nan 8.280 nan 0.000 0.492 53 H N -3.351 115.831 119.070 0.188 0.000 3.094 53 H HA 0.238 4.794 4.556 0.000 0.000 0.346 53 H C 0.127 175.579 175.328 0.205 0.000 1.238 53 H CA 0.040 56.181 56.048 0.156 0.000 1.209 53 H CB 0.808 30.675 29.762 0.175 0.000 1.911 53 H HN -0.000 nan 8.280 nan 0.000 0.540 54 V N -0.410 119.686 119.914 0.302 0.000 3.528 54 V HA 0.412 4.532 4.120 0.000 0.000 0.294 54 V C -0.039 176.273 176.094 0.363 0.000 1.404 54 V CA 0.061 62.545 62.300 0.307 0.000 1.065 54 V CB 0.265 32.267 31.823 0.298 0.000 0.904 54 V HN 0.336 nan 8.190 nan 0.000 0.435 55 V N 0.882 121.009 119.914 0.355 0.000 2.851 55 V HA 0.534 4.654 4.120 0.000 0.000 0.307 55 V C -1.184 175.037 176.094 0.212 0.000 1.129 55 V CA -0.414 62.042 62.300 0.261 0.000 0.932 55 V CB 2.047 33.850 31.823 -0.034 0.000 1.024 55 V HN 0.493 nan 8.190 nan 0.000 0.426 56 Q N 3.699 123.584 119.800 0.141 0.000 2.304 56 Q HA 0.707 5.047 4.340 0.000 0.000 0.270 56 Q C -2.038 173.936 176.000 -0.044 0.000 1.035 56 Q CA -0.593 55.118 55.803 -0.154 0.000 0.781 56 Q CB 2.195 30.797 28.738 -0.227 0.000 1.261 56 Q HN 0.738 nan 8.270 nan 0.000 0.444 57 L N 3.220 124.382 121.223 -0.101 0.000 2.334 57 L HA 0.704 5.044 4.340 0.000 0.000 0.273 57 L C -0.339 176.628 176.870 0.163 0.000 1.013 57 L CA -0.837 54.074 54.840 0.118 0.000 0.816 57 L CB 1.923 44.079 42.059 0.161 0.000 1.278 57 L HN 0.558 nan 8.230 nan 0.000 0.431 58 R N 2.356 122.983 120.500 0.213 0.000 2.538 58 R HA 0.361 4.701 4.340 0.000 0.000 0.292 58 R C -0.805 175.505 176.300 0.016 0.000 1.008 58 R CA -0.816 55.293 56.100 0.015 0.000 0.896 58 R CB 1.592 31.875 30.300 -0.029 0.000 1.187 58 R HN 0.621 nan 8.270 nan 0.000 0.440 59 R N 2.495 122.766 120.500 -0.383 0.000 2.488 59 R HA 0.072 4.412 4.340 0.000 0.000 0.317 59 R C -0.656 175.594 176.300 -0.083 0.000 0.941 59 R CA 0.866 56.783 56.100 -0.305 0.000 1.076 59 R CB 0.581 30.562 30.300 -0.531 0.000 0.917 59 R HN 0.614 nan 8.270 nan 0.000 0.407 60 A N 2.567 125.404 122.820 0.028 0.000 2.485 60 A HA 0.283 4.603 4.320 0.000 0.000 0.292 60 A C 0.024 177.634 177.584 0.043 0.000 1.147 60 A CA -0.815 51.246 52.037 0.039 0.000 0.750 60 A CB 1.303 20.351 19.000 0.080 0.000 1.331 60 A HN 0.642 nan 8.150 nan 0.000 0.419 61 D N -0.164 120.256 120.400 0.033 0.000 2.289 61 D HA 0.051 4.691 4.640 0.000 0.000 0.207 61 D C 0.163 176.483 176.300 0.033 0.000 0.966 61 D CA 1.186 55.202 54.000 0.027 0.000 0.868 61 D CB 0.668 41.479 40.800 0.018 0.000 0.943 61 D HN 0.658 nan 8.370 nan 0.000 0.514 62 E N 0.598 120.828 120.200 0.050 0.000 2.354 62 E HA 0.112 4.462 4.350 0.000 0.000 0.283 62 E C -1.156 175.499 176.600 0.091 0.000 0.938 62 E CA -0.714 55.716 56.400 0.050 0.000 0.777 62 E CB 1.331 31.051 29.700 0.034 0.000 1.222 62 E HN -0.228 nan 8.360 nan 0.000 0.423 63 N N 3.885 122.638 118.700 0.087 0.000 2.483 63 N HA 0.155 4.895 4.740 0.000 0.000 0.264 63 N C -0.206 175.446 175.510 0.237 0.000 1.197 63 N CA 0.549 53.707 53.050 0.181 0.000 0.927 63 N CB 0.573 39.035 38.487 -0.042 0.000 1.065 63 N HN 0.552 nan 8.380 nan 0.000 0.461 64 R N 0.069 120.802 120.500 0.388 0.000 2.741 64 R HA 0.437 4.777 4.340 0.000 0.000 0.274 64 R C -1.483 174.952 176.300 0.225 0.000 1.029 64 R CA -0.815 55.453 56.100 0.280 0.000 0.880 64 R CB 0.639 31.023 30.300 0.140 0.000 1.264 64 R HN 0.117 nan 8.270 nan 0.000 0.465 65 I N 2.143 122.753 120.570 0.066 0.000 2.315 65 I HA 0.188 4.358 4.170 0.000 0.000 0.291 65 I C 0.131 176.174 176.117 -0.123 0.000 1.006 65 I CA -0.371 60.844 61.300 -0.141 0.000 1.265 65 I CB 1.199 39.075 38.000 -0.207 0.000 1.387 65 I HN 0.714 nan 8.210 nan 0.000 0.475 66 D N 4.181 124.494 120.400 -0.145 0.000 2.216 66 D HA 0.089 4.729 4.640 0.000 0.000 0.208 66 D C 0.485 176.679 176.300 -0.176 0.000 0.960 66 D CA 1.065 55.007 54.000 -0.097 0.000 0.861 66 D CB 1.049 41.824 40.800 -0.041 0.000 0.985 66 D HN 0.289 nan 8.370 nan 0.000 0.493 67 V N 0.076 119.828 119.914 -0.268 0.000 3.177 67 V HA 0.305 4.425 4.120 0.000 0.000 0.287 67 V C -1.932 173.857 176.094 -0.508 0.000 1.465 67 V CA -0.792 61.278 62.300 -0.384 0.000 1.020 67 V CB 2.308 33.962 31.823 -0.282 0.000 1.152 67 V HN -0.129 nan 8.190 nan 0.000 0.448 68 I N 5.010 125.171 120.570 -0.682 0.000 2.411 68 I HA 0.702 4.872 4.170 0.000 0.000 0.284 68 I C 0.323 176.108 176.117 -0.554 0.000 1.012 68 I CA -0.526 60.376 61.300 -0.664 0.000 1.119 68 I CB 1.707 39.172 38.000 -0.891 0.000 1.261 68 I HN 0.795 nan 8.210 nan 0.000 0.448 69 A N 8.055 130.492 122.820 -0.638 0.000 2.301 69 A HA 0.828 5.148 4.320 0.000 0.000 0.298 69 A C -0.484 176.948 177.584 -0.253 0.000 1.185 69 A CA -0.323 51.384 52.037 -0.549 0.000 0.830 69 A CB 0.676 19.066 19.000 -1.018 0.000 1.112 69 A HN 0.701 nan 8.150 nan 0.000 0.508 70 L N 1.125 122.287 121.223 -0.102 0.000 2.286 70 L HA 0.826 5.166 4.340 0.000 0.000 0.265 70 L C 0.411 177.278 176.870 -0.006 0.000 1.012 70 L CA -0.898 53.951 54.840 0.016 0.000 0.818 70 L CB 2.004 44.142 42.059 0.131 0.000 1.337 70 L HN 0.745 nan 8.230 nan 0.000 0.438 71 A N 0.605 123.431 122.820 0.009 0.000 2.355 71 A HA 0.908 5.228 4.320 0.000 0.000 0.324 71 A C -0.765 176.814 177.584 -0.009 0.000 1.117 71 A CA -0.398 51.639 52.037 0.001 0.000 0.785 71 A CB 1.622 20.620 19.000 -0.003 0.000 1.254 71 A HN 0.768 nan 8.150 nan 0.000 0.453 72 A N 0.821 123.648 122.820 0.012 0.000 2.423 72 A HA 0.661 4.981 4.320 0.000 0.000 0.304 72 A C -0.099 177.492 177.584 0.012 0.000 1.104 72 A CA -0.514 51.530 52.037 0.012 0.000 0.757 72 A CB 0.886 19.922 19.000 0.060 0.000 1.313 72 A HN 0.660 nan 8.150 nan 0.000 0.423 73 D N 0.389 120.787 120.400 -0.004 0.000 2.120 73 D HA 0.032 4.673 4.640 0.000 0.000 0.202 73 D C 1.092 177.400 176.300 0.013 0.000 0.972 73 D CA 2.120 56.117 54.000 -0.006 0.000 0.837 73 D CB 0.078 40.864 40.800 -0.024 0.000 0.989 73 D HN 0.618 nan 8.370 nan 0.000 0.469 74 S N -1.210 114.504 115.700 0.023 0.000 2.634 74 S HA 0.402 4.873 4.470 0.000 0.000 0.296 74 S C 0.622 175.255 174.600 0.055 0.000 1.104 74 S CA -0.908 57.305 58.200 0.022 0.000 0.920 74 S CB 2.881 66.082 63.200 0.001 0.000 1.111 74 S HN -0.028 nan 8.310 nan 0.000 0.493 75 R N 0.571 121.080 120.500 0.014 0.000 2.241 75 R HA -0.082 4.258 4.340 0.000 0.000 0.224 75 R C 1.776 178.103 176.300 0.044 0.000 1.101 75 R CA 1.792 57.887 56.100 -0.009 0.000 0.995 75 R CB -0.466 29.645 30.300 -0.315 0.000 0.870 75 R HN 0.806 nan 8.270 nan 0.000 0.463 76 S N -1.111 114.600 115.700 0.018 0.000 2.503 76 S HA 0.008 4.478 4.470 0.000 0.000 0.217 76 S C 1.195 175.825 174.600 0.050 0.000 0.999 76 S CA 0.250 58.466 58.200 0.026 0.000 0.914 76 S CB 0.295 63.491 63.200 -0.006 0.000 0.782 76 S HN 0.247 nan 8.310 nan 0.000 0.520 77 D N 2.014 122.450 120.400 0.060 0.000 2.123 77 D HA -0.010 4.630 4.640 0.000 0.000 0.200 77 D C 2.129 178.491 176.300 0.103 0.000 0.976 77 D CA 1.109 55.142 54.000 0.055 0.000 0.831 77 D CB -0.267 40.557 40.800 0.040 0.000 0.974 77 D HN 0.310 nan 8.370 nan 0.000 0.469 78 V N 2.119 122.140 119.914 0.178 0.000 2.332 78 V HA -0.221 3.899 4.120 0.000 0.000 0.248 78 V C 1.929 178.136 176.094 0.188 0.000 1.055 78 V CA 1.683 64.150 62.300 0.279 0.000 1.038 78 V CB -0.440 31.608 31.823 0.374 0.000 0.651 78 V HN 0.103 nan 8.190 nan 0.000 0.450 79 D N 0.520 121.004 120.400 0.139 0.000 2.117 79 D HA -0.121 4.519 4.640 0.000 0.000 0.197 79 D C 2.266 178.533 176.300 -0.056 0.000 0.987 79 D CA 1.633 55.641 54.000 0.014 0.000 0.829 79 D CB -0.221 40.611 40.800 0.054 0.000 0.961 79 D HN 0.471 nan 8.370 nan 0.000 0.460 80 A N 1.243 124.058 122.820 -0.010 0.000 1.858 80 A HA -0.137 4.184 4.320 0.000 0.000 0.216 80 A C 2.438 179.992 177.584 -0.050 0.000 1.190 80 A CA 0.975 52.995 52.037 -0.029 0.000 0.617 80 A CB -0.917 18.077 19.000 -0.011 0.000 0.827 80 A HN 0.180 nan 8.150 nan 0.000 0.443 81 L N -0.967 120.252 121.223 -0.007 0.000 2.131 81 L HA -0.181 4.159 4.340 0.000 0.000 0.210 81 L C 2.680 179.519 176.870 -0.052 0.000 1.092 81 L CA 1.547 56.389 54.840 0.003 0.000 0.759 81 L CB -0.427 41.701 42.059 0.115 0.000 0.903 81 L HN 0.390 nan 8.230 nan 0.000 0.435 82 R N 0.781 121.138 120.500 -0.238 0.000 2.193 82 R HA -0.102 4.238 4.340 0.000 0.000 0.229 82 R C 1.931 178.038 176.300 -0.323 0.000 1.110 82 R CA 1.544 57.246 56.100 -0.663 0.000 0.988 82 R CB -0.374 29.322 30.300 -1.008 0.000 0.871 82 R HN 0.325 nan 8.270 nan 0.000 0.458 83 A N -1.007 121.697 122.820 -0.192 0.000 1.887 83 A HA 0.093 4.413 4.320 0.000 0.000 0.212 83 A C 2.152 179.679 177.584 -0.094 0.000 1.198 83 A CA 0.997 52.961 52.037 -0.122 0.000 0.628 83 A CB -0.498 18.450 19.000 -0.087 0.000 0.847 83 A HN 0.359 nan 8.150 nan 0.000 0.449 84 S N 0.013 115.656 115.700 -0.096 0.000 2.365 84 S HA -0.179 4.291 4.470 0.000 0.000 0.225 84 S C 1.909 176.457 174.600 -0.087 0.000 1.039 84 S CA 1.636 59.783 58.200 -0.088 0.000 1.033 84 S CB -0.575 62.558 63.200 -0.113 0.000 0.887 84 S HN 0.304 nan 8.310 nan 0.000 0.447 85 V N 1.632 121.458 119.914 -0.146 0.000 2.287 85 V HA -0.218 3.902 4.120 0.000 0.000 0.248 85 V C 2.574 178.648 176.094 -0.033 0.000 1.053 85 V CA 2.252 64.460 62.300 -0.153 0.000 1.027 85 V CB -0.698 30.866 31.823 -0.431 0.000 0.646 85 V HN 0.448 nan 8.190 nan 0.000 0.447 86 E N 0.878 121.049 120.200 -0.049 0.000 2.023 86 E HA -0.225 4.125 4.350 0.000 0.000 0.196 86 E C 2.105 178.709 176.600 0.006 0.000 1.003 86 E CA 1.981 58.373 56.400 -0.012 0.000 0.809 86 E CB -0.644 29.032 29.700 -0.041 0.000 0.755 86 E HN 0.500 nan 8.360 nan 0.000 0.449 87 A N 0.283 123.098 122.820 -0.007 0.000 2.076 87 A HA -0.042 4.278 4.320 0.000 0.000 0.220 87 A C 2.254 179.856 177.584 0.029 0.000 1.160 87 A CA 1.878 53.917 52.037 0.005 0.000 0.653 87 A CB -0.761 18.235 19.000 -0.007 0.000 0.801 87 A HN 0.388 nan 8.150 nan 0.000 0.455 88 A N -2.030 120.823 122.820 0.055 0.000 2.218 88 A HA 0.419 4.739 4.320 0.000 0.000 0.209 88 A C 1.742 179.376 177.584 0.083 0.000 1.168 88 A CA 1.181 53.282 52.037 0.106 0.000 0.804 88 A CB -0.675 18.467 19.000 0.236 0.000 0.834 88 A HN 1.861 nan 8.150 nan 0.000 0.482 89 G N -1.862 106.975 108.800 0.061 0.000 2.130 89 G HA2 -0.225 3.735 3.960 0.000 0.000 0.216 89 G HA3 -0.225 3.735 3.960 0.000 0.000 0.216 89 G C 0.096 175.037 174.900 0.070 0.000 0.999 89 G CA -0.089 45.040 45.100 0.048 0.000 0.686 89 G HN 0.575 nan 8.290 nan 0.000 0.515 90 C N 0.612 119.976 119.300 0.107 0.000 2.536 90 C HA 0.561 5.021 4.460 0.000 0.000 0.396 90 C C 1.094 176.237 174.990 0.253 0.000 1.279 90 C CA -0.546 58.589 59.018 0.195 0.000 2.148 90 C CB 0.986 28.876 27.740 0.250 0.000 2.584 90 C HN 0.622 nan 8.230 nan 0.000 0.579 91 K N 2.432 123.045 120.400 0.355 0.000 2.349 91 K HA 0.326 4.646 4.320 0.000 0.000 0.289 91 K C -0.680 176.205 176.600 0.474 0.000 1.064 91 K CA -0.176 56.333 56.287 0.370 0.000 0.947 91 K CB 0.369 33.107 32.500 0.397 0.000 1.007 91 K HN 0.562 nan 8.250 nan 0.000 0.478 92 V N 4.953 125.068 119.914 0.336 0.000 2.455 92 V HA 0.136 4.256 4.120 0.000 0.000 0.273 92 V C 0.986 177.251 176.094 0.284 0.000 1.045 92 V CA 0.243 62.739 62.300 0.328 0.000 0.976 92 V CB 0.836 32.788 31.823 0.215 0.000 0.993 92 V HN 1.025 nan 8.190 nan 0.000 0.475 93 A N 4.126 127.084 122.820 0.230 0.000 2.147 93 A HA 0.412 4.732 4.320 0.000 0.000 0.211 93 A C 0.922 178.581 177.584 0.125 0.000 1.160 93 A CA 0.301 52.433 52.037 0.159 0.000 0.781 93 A CB 0.249 19.233 19.000 -0.026 0.000 0.842 93 A HN 0.676 nan 8.150 nan 0.000 0.475 94 S N -0.029 115.763 115.700 0.153 0.000 2.537 94 S HA 0.401 4.871 4.470 0.000 0.000 0.271 94 S C -1.500 173.196 174.600 0.160 0.000 1.148 94 S CA -0.800 57.479 58.200 0.131 0.000 0.868 94 S CB 1.477 64.735 63.200 0.097 0.000 1.115 94 S HN 0.327 nan 8.310 nan 0.000 0.461 95 E N 1.976 122.225 120.200 0.081 0.000 2.313 95 E HA 0.335 4.686 4.350 0.000 0.000 0.272 95 E C -2.550 174.046 176.600 -0.007 0.000 1.038 95 E CA -2.445 53.965 56.400 0.016 0.000 0.863 95 E CB 0.239 29.939 29.700 0.000 0.000 1.060 95 E HN 0.212 nan 8.360 nan 0.000 0.402 96 P HA 0.064 nan 4.420 nan 0.000 0.258 96 P C -1.033 176.066 177.300 -0.334 0.000 1.187 96 P CA 0.615 63.549 63.100 -0.277 0.000 0.767 96 P CB 0.445 31.972 31.700 -0.288 0.000 0.770 97 A N 2.909 125.454 122.820 -0.459 0.000 2.557 97 A HA 0.523 4.843 4.320 0.000 0.000 0.292 97 A C -0.905 176.650 177.584 -0.048 0.000 1.139 97 A CA -0.596 51.374 52.037 -0.112 0.000 0.665 97 A CB 0.662 19.672 19.000 0.016 0.000 1.285 97 A HN 0.200 nan 8.150 nan 0.000 0.433 98 V N 1.274 121.290 119.914 0.169 0.000 2.655 98 V HA 0.209 4.329 4.120 0.000 0.000 0.300 98 V C 0.196 176.329 176.094 0.065 0.000 1.044 98 V CA 0.223 62.617 62.300 0.158 0.000 1.095 98 V CB 0.410 32.312 31.823 0.133 0.000 0.952 98 V HN 0.574 nan 8.190 nan 0.000 0.485 99 L N 3.987 125.240 121.223 0.051 0.000 2.375 99 L HA 0.467 4.807 4.340 0.000 0.000 0.271 99 L C 1.114 177.992 176.870 0.012 0.000 1.107 99 L CA -0.235 54.622 54.840 0.028 0.000 0.806 99 L CB 0.989 43.067 42.059 0.030 0.000 1.146 99 L HN 0.745 nan 8.230 nan 0.000 0.447 100 A N 0.835 123.662 122.820 0.011 0.000 2.387 100 A HA 0.170 4.490 4.320 0.000 0.000 0.234 100 A C 0.808 178.373 177.584 -0.032 0.000 1.253 100 A CA -0.050 51.983 52.037 -0.006 0.000 0.894 100 A CB -0.430 18.576 19.000 0.010 0.000 0.963 100 A HN 0.758 nan 8.150 nan 0.000 0.508 101 T N -2.019 112.517 114.554 -0.030 0.000 2.918 101 T HA 0.532 4.882 4.350 0.000 0.000 0.283 101 T C -2.853 171.705 174.700 -0.237 0.000 1.001 101 T CA -2.128 59.927 62.100 -0.075 0.000 1.041 101 T CB 0.679 69.580 68.868 0.056 0.000 1.028 101 T HN -0.024 nan 8.240 nan 0.000 0.511 102 P HA 0.158 nan 4.420 nan 0.000 0.264 102 P C 1.245 178.102 177.300 -0.739 0.000 1.173 102 P CA 1.567 64.277 63.100 -0.651 0.000 0.761 102 P CB -0.161 30.925 31.700 -1.022 0.000 0.794 103 G N 1.718 110.056 108.800 -0.770 0.000 2.220 103 G HA2 -0.191 3.769 3.960 0.000 0.000 0.269 103 G HA3 -0.191 3.769 3.960 0.000 0.000 0.269 103 G C 0.879 175.624 174.900 -0.259 0.000 0.977 103 G CA 0.519 45.216 45.100 -0.671 0.000 0.634 103 G HN 0.999 nan 8.290 nan 0.000 0.539 104 G N -0.295 108.382 108.800 -0.203 0.000 2.627 104 G HA2 0.344 4.304 3.960 0.000 0.000 0.312 104 G HA3 0.344 4.304 3.960 0.000 0.000 0.312 104 G C 1.451 176.338 174.900 -0.021 0.000 1.299 104 G CA 1.932 46.985 45.100 -0.079 0.000 0.989 104 G HN 2.903 nan 8.290 nan 0.000 0.547 105 G N -3.030 105.787 108.800 0.029 0.000 2.541 105 G HA2 0.424 4.385 3.960 0.000 0.000 0.686 105 G HA3 0.424 4.385 3.960 0.000 0.000 0.686 105 G C -0.786 174.205 174.900 0.152 0.000 1.286 105 G CA 0.291 45.439 45.100 0.081 0.000 0.894 105 G HN 2.236 nan 8.290 nan 0.000 0.575 106 Y N 1.249 121.573 120.300 0.039 0.000 2.328 106 Y HA 0.662 5.213 4.550 0.000 0.000 0.333 106 Y C 0.572 176.531 175.900 0.098 0.000 0.958 106 Y CA 0.778 58.914 58.100 0.061 0.000 1.167 106 Y CB 1.130 39.621 38.460 0.051 0.000 1.151 106 Y HN 1.483 nan 8.280 nan 0.000 0.470 107 G N 4.363 113.010 108.800 -0.256 0.000 2.634 107 G HA2 0.556 4.517 3.960 0.000 0.000 0.309 107 G HA3 0.556 4.517 3.960 0.000 0.000 0.309 107 G C -1.900 172.993 174.900 -0.011 0.000 1.299 107 G CA -0.552 44.478 45.100 -0.117 0.000 0.798 107 G HN 0.816 nan 8.290 nan 0.000 0.490 108 F N -1.752 118.136 119.950 -0.103 0.000 2.686 108 F HA 0.863 5.390 4.527 0.000 0.000 0.311 108 F C -0.944 174.874 175.800 0.030 0.000 1.128 108 F CA -1.516 56.457 58.000 -0.046 0.000 0.946 108 F CB 1.519 40.499 39.000 -0.033 0.000 1.336 108 F HN 0.483 nan 8.300 nan 0.000 0.457 109 R N 1.787 122.286 120.500 -0.001 0.000 2.494 109 R HA 0.710 5.050 4.340 0.000 0.000 0.305 109 R C -1.717 174.598 176.300 0.025 0.000 0.959 109 R CA -0.790 55.206 56.100 -0.173 0.000 0.864 109 R CB 2.225 32.397 30.300 -0.214 0.000 1.159 109 R HN 0.770 nan 8.270 nan 0.000 0.446 110 F N -0.300 119.553 119.950 -0.162 0.000 2.643 110 F HA 0.623 5.150 4.527 0.000 0.000 0.314 110 F C -1.443 174.287 175.800 -0.116 0.000 1.096 110 F CA -1.544 56.444 58.000 -0.020 0.000 0.953 110 F CB 0.963 40.090 39.000 0.212 0.000 1.345 110 F HN 0.170 nan 8.300 nan 0.000 0.468 111 F N 1.595 121.702 119.950 0.262 0.000 2.404 111 F HA 0.554 5.081 4.527 0.000 0.000 0.339 111 F C 0.841 176.783 175.800 0.237 0.000 1.105 111 F CA -0.498 57.589 58.000 0.145 0.000 1.087 111 F CB 1.782 40.903 39.000 0.201 0.000 1.143 111 F HN 0.762 nan 8.300 nan 0.000 0.491 112 S N 2.490 118.359 115.700 0.282 0.000 2.606 112 S HA 0.198 4.669 4.470 0.000 0.000 0.257 112 S C -1.968 172.585 174.600 -0.078 0.000 1.327 112 S CA -0.946 57.240 58.200 -0.024 0.000 0.984 112 S CB 0.590 63.810 63.200 0.034 0.000 0.941 112 S HN 0.409 nan 8.310 nan 0.000 0.576 113 P HA -0.047 nan 4.420 nan 0.000 0.221 113 P C 0.355 177.714 177.300 0.099 0.000 1.145 113 P CA 1.139 64.166 63.100 -0.121 0.000 0.795 113 P CB -0.028 31.522 31.700 -0.250 0.000 0.775 114 D N -2.611 117.795 120.400 0.011 0.000 2.350 114 D HA 0.152 4.792 4.640 0.000 0.000 0.213 114 D C 1.517 177.590 176.300 -0.380 0.000 1.031 114 D CA 0.858 54.849 54.000 -0.016 0.000 0.861 114 D CB 0.152 40.966 40.800 0.024 0.000 0.926 114 D HN 0.135 nan 8.370 nan 0.000 0.520 115 G N 0.397 108.759 108.800 -0.730 0.000 2.175 115 G HA2 -0.200 3.760 3.960 0.000 0.000 0.182 115 G HA3 -0.200 3.760 3.960 0.000 0.000 0.182 115 G C -0.170 174.507 174.900 -0.371 0.000 1.003 115 G CA -0.511 43.725 45.100 -1.441 0.000 0.666 115 G HN 0.127 nan 8.290 nan 0.000 0.506 116 L N 0.990 122.192 121.223 -0.035 0.000 2.305 116 L HA 0.663 5.004 4.340 0.000 0.000 0.281 116 L C 0.579 177.497 176.870 0.079 0.000 1.085 116 L CA -1.001 53.858 54.840 0.033 0.000 0.813 116 L CB 1.228 43.298 42.059 0.017 0.000 1.157 116 L HN 0.224 nan 8.230 nan 0.000 0.436 117 L N 4.557 125.700 121.223 -0.132 0.000 2.361 117 L HA 0.350 4.690 4.340 0.000 0.000 0.278 117 L C -0.690 175.801 176.870 -0.631 0.000 1.113 117 L CA 0.760 55.295 54.840 -0.507 0.000 0.849 117 L CB -0.253 41.501 42.059 -0.509 0.000 1.155 117 L HN 0.293 nan 8.230 nan 0.000 0.452 118 F N 3.228 122.702 119.950 -0.793 0.000 2.541 118 F HA 0.577 5.104 4.527 0.000 0.000 0.331 118 F C 0.118 175.428 175.800 -0.816 0.000 1.057 118 F CA -0.562 56.950 58.000 -0.814 0.000 0.975 118 F CB 1.694 40.027 39.000 -1.113 0.000 1.246 118 F HN 0.454 nan 8.300 nan 0.000 0.484 119 E N 1.008 120.972 120.200 -0.393 0.000 2.292 119 E HA 0.632 4.982 4.350 0.000 0.000 0.272 119 E C -2.110 174.331 176.600 -0.266 0.000 0.881 119 E CA -0.607 55.568 56.400 -0.375 0.000 0.754 119 E CB 2.329 31.845 29.700 -0.307 0.000 1.201 119 E HN 0.394 nan 8.360 nan 0.000 0.425 120 V N 3.188 122.888 119.914 -0.357 0.000 2.588 120 V HA 0.620 4.740 4.120 0.000 0.000 0.304 120 V C -0.517 175.507 176.094 -0.116 0.000 1.042 120 V CA -0.342 61.844 62.300 -0.190 0.000 0.877 120 V CB 1.580 33.306 31.823 -0.161 0.000 0.996 120 V HN 0.808 nan 8.190 nan 0.000 0.425 121 S N 2.830 118.524 115.700 -0.010 0.000 2.656 121 S HA 0.927 5.397 4.470 0.000 0.000 0.273 121 S C -0.656 173.997 174.600 0.088 0.000 1.168 121 S CA -0.263 57.968 58.200 0.053 0.000 0.817 121 S CB 2.208 65.427 63.200 0.032 0.000 1.146 121 S HN 1.251 nan 8.310 nan 0.000 0.475 122 S N -0.896 114.885 115.700 0.136 0.000 2.685 122 S HA 0.700 5.170 4.470 0.000 0.000 0.282 122 S C -1.188 173.477 174.600 0.108 0.000 1.159 122 S CA -0.392 57.875 58.200 0.112 0.000 0.833 122 S CB 1.027 64.304 63.200 0.128 0.000 1.151 122 S HN 0.926 nan 8.310 nan 0.000 0.485 123 D N -0.582 119.859 120.400 0.069 0.000 2.882 123 D HA -0.119 4.521 4.640 0.000 0.000 0.229 123 D C -0.257 176.073 176.300 0.051 0.000 1.167 123 D CA 0.755 54.787 54.000 0.053 0.000 0.759 123 D CB -1.986 38.844 40.800 0.051 0.000 1.088 123 D HN 0.463 nan 8.370 nan 0.000 0.425 124 V N 0.566 120.509 119.914 0.049 0.000 2.572 124 V HA 0.329 4.449 4.120 0.000 0.000 0.291 124 V C 1.377 177.497 176.094 0.043 0.000 1.039 124 V CA -0.147 62.174 62.300 0.034 0.000 1.055 124 V CB 1.294 33.137 31.823 0.034 0.000 0.969 124 V HN 0.408 nan 8.190 nan 0.000 0.482 125 A N 6.174 129.015 122.820 0.035 0.000 2.587 125 A HA 0.117 4.437 4.320 0.000 0.000 0.235 125 A C 0.522 178.186 177.584 0.133 0.000 1.044 125 A CA 0.259 52.342 52.037 0.076 0.000 0.754 125 A CB -0.142 18.908 19.000 0.084 0.000 0.968 125 A HN 0.845 nan 8.150 nan 0.000 0.509 126 K N 1.306 121.762 120.400 0.092 0.000 2.154 126 K HA 0.468 4.788 4.320 0.000 0.000 0.264 126 K C 0.739 177.382 176.600 0.070 0.000 1.008 126 K CA 0.349 56.683 56.287 0.079 0.000 0.937 126 K CB 1.251 33.778 32.500 0.044 0.000 1.002 126 K HN 0.817 nan 8.250 nan 0.000 0.469 127 G N 0.170 108.987 108.800 0.028 0.000 3.075 127 G HA2 0.586 4.546 3.960 0.000 0.000 0.253 127 G HA3 0.586 4.546 3.960 0.000 0.000 0.253 127 G C -0.907 173.979 174.900 -0.023 0.000 1.353 127 G CA -0.787 44.289 45.100 -0.040 0.000 1.051 127 G HN 0.679 nan 8.290 nan 0.000 0.553 128 A N -0.755 122.042 122.820 -0.038 0.000 2.429 128 A HA 0.567 4.887 4.320 0.000 0.000 0.242 128 A C 0.375 177.956 177.584 -0.006 0.000 1.088 128 A CA 0.609 52.635 52.037 -0.018 0.000 0.784 128 A CB 0.308 19.295 19.000 -0.022 0.000 1.038 128 A HN 0.893 nan 8.150 nan 0.000 0.501 129 K N -0.191 120.209 120.400 -0.000 0.000 2.587 129 K HA 0.548 4.868 4.320 0.000 0.000 0.276 129 K C -1.167 175.435 176.600 0.003 0.000 0.956 129 K CA -0.711 55.580 56.287 0.006 0.000 0.857 129 K CB 1.428 33.934 32.500 0.009 0.000 1.431 129 K HN 1.140 nan 8.250 nan 0.000 0.420 130 R N 1.200 121.702 120.500 0.003 0.000 2.728 130 R HA 0.325 4.665 4.340 0.000 0.000 0.274 130 R C -1.686 174.612 176.300 -0.004 0.000 1.030 130 R CA -0.948 55.151 56.100 -0.001 0.000 0.876 130 R CB 0.948 31.247 30.300 -0.002 0.000 1.259 130 R HN 0.408 nan 8.270 nan 0.000 0.468 131 D N 2.255 122.651 120.400 -0.007 0.000 2.339 131 D HA 0.263 4.903 4.640 0.000 0.000 0.241 131 D C 0.134 176.424 176.300 -0.018 0.000 1.183 131 D CA -0.138 53.855 54.000 -0.012 0.000 0.859 131 D CB 1.044 41.838 40.800 -0.010 0.000 1.067 131 D HN 0.287 nan 8.370 nan 0.000 0.484 132 L N 1.464 122.671 121.223 -0.027 0.000 2.452 132 L HA 0.300 4.641 4.340 0.000 0.000 0.267 132 L C 0.907 177.752 176.870 -0.042 0.000 1.188 132 L CA -0.341 54.476 54.840 -0.039 0.000 0.821 132 L CB 0.581 42.605 42.059 -0.058 0.000 1.102 132 L HN 0.301 nan 8.230 nan 0.000 0.470 133 A N 3.092 125.891 122.820 -0.035 0.000 2.306 133 A HA 0.465 4.785 4.320 0.000 0.000 0.330 133 A C -0.072 177.478 177.584 -0.056 0.000 1.146 133 A CA -0.663 51.361 52.037 -0.023 0.000 0.827 133 A CB 0.776 19.785 19.000 0.015 0.000 1.178 133 A HN 0.807 nan 8.150 nan 0.000 0.490 134 R N 0.299 120.752 120.500 -0.079 0.000 2.640 134 R HA 0.092 4.432 4.340 0.000 0.000 0.270 134 R C -0.546 175.653 176.300 -0.168 0.000 1.024 134 R CA 1.300 57.230 56.100 -0.283 0.000 1.085 134 R CB -0.084 30.019 30.300 -0.328 0.000 0.963 134 R HN 0.870 nan 8.270 nan 0.000 0.426 135 W N 0.016 121.269 121.300 -0.078 0.000 1.432 135 W HA -0.273 4.388 4.660 0.000 0.000 0.247 135 W C 0.887 177.345 176.519 -0.101 0.000 1.009 135 W CA 0.837 58.129 57.345 -0.089 0.000 0.410 135 W CB -1.216 28.199 29.460 -0.076 0.000 2.021 135 W HN 0.728 nan 8.180 nan 0.000 1.167 136 E N 0.247 120.450 120.200 0.005 0.000 2.204 136 E HA 0.039 4.389 4.350 0.000 0.000 0.195 136 E C 2.117 178.657 176.600 -0.100 0.000 0.990 136 E CA 1.168 57.548 56.400 -0.033 0.000 0.821 136 E CB -0.704 28.961 29.700 -0.059 0.000 0.750 136 E HN 0.407 nan 8.360 nan 0.000 0.477 137 G N 1.292 109.987 108.800 -0.174 0.000 2.198 137 G HA2 -0.280 3.680 3.960 0.000 0.000 0.260 137 G HA3 -0.280 3.680 3.960 0.000 0.000 0.260 137 G C 0.235 174.886 174.900 -0.416 0.000 1.025 137 G CA 0.560 45.485 45.100 -0.290 0.000 0.769 137 G HN 0.319 nan 8.290 nan 0.000 0.507 138 V N -3.879 115.835 119.914 -0.333 0.000 2.960 138 V HA 0.929 5.049 4.120 0.000 0.000 0.315 138 V C -2.228 173.705 176.094 -0.267 0.000 1.087 138 V CA -3.022 59.077 62.300 -0.335 0.000 0.982 138 V CB 2.040 33.745 31.823 -0.197 0.000 1.039 138 V HN 0.017 nan 8.190 nan 0.000 0.437 139 P HA 0.236 nan 4.420 nan 0.000 0.266 139 P C 0.664 177.978 177.300 0.024 0.000 1.195 139 P CA 0.021 63.111 63.100 -0.018 0.000 0.768 139 P CB 1.058 32.852 31.700 0.158 0.000 0.838 140 V N 2.464 122.403 119.914 0.042 0.000 2.341 140 V HA -0.020 4.100 4.120 0.000 0.000 0.240 140 V C 1.074 177.217 176.094 0.082 0.000 1.035 140 V CA 1.647 63.968 62.300 0.034 0.000 1.033 140 V CB -0.716 31.113 31.823 0.010 0.000 0.678 140 V HN 0.704 nan 8.190 nan 0.000 0.464 141 K N -1.087 119.382 120.400 0.114 0.000 2.454 141 K HA 0.392 4.712 4.320 0.000 0.000 0.279 141 K C -1.251 175.423 176.600 0.124 0.000 1.020 141 K CA -0.834 55.528 56.287 0.124 0.000 0.850 141 K CB 1.414 33.955 32.500 0.068 0.000 1.529 141 K HN 0.030 nan 8.250 nan 0.000 0.390 142 I N 1.970 122.560 120.570 0.033 0.000 2.441 142 I HA -0.002 4.168 4.170 0.000 0.000 0.287 142 I C 1.334 177.394 176.117 -0.096 0.000 1.049 142 I CA -0.009 61.206 61.300 -0.142 0.000 1.381 142 I CB 1.721 39.614 38.000 -0.179 0.000 1.409 142 I HN 0.861 nan 8.210 nan 0.000 0.523 143 S N 5.920 121.532 115.700 -0.146 0.000 2.327 143 S HA 0.039 4.509 4.470 0.000 0.000 0.213 143 S C 0.374 174.957 174.600 -0.028 0.000 1.032 143 S CA 0.557 58.718 58.200 -0.065 0.000 0.960 143 S CB 0.164 63.332 63.200 -0.052 0.000 0.900 143 S HN 0.789 nan 8.310 nan 0.000 0.469 144 H N -1.508 117.504 119.070 -0.097 0.000 2.981 144 H HA 0.569 5.125 4.556 0.000 0.000 0.327 144 H C -1.571 173.697 175.328 -0.099 0.000 1.342 144 H CA -1.054 54.938 56.048 -0.093 0.000 1.123 144 H CB 0.519 30.202 29.762 -0.132 0.000 1.851 144 H HN 0.304 nan 8.280 nan 0.000 0.531 145 I N 1.654 122.239 120.570 0.026 0.000 2.533 145 I HA 0.301 4.471 4.170 0.000 0.000 0.290 145 I C -0.634 175.400 176.117 -0.138 0.000 1.056 145 I CA -1.130 60.103 61.300 -0.111 0.000 1.057 145 I CB 2.414 40.352 38.000 -0.102 0.000 1.240 145 I HN 0.246 nan 8.210 nan 0.000 0.423 146 V N 6.926 126.668 119.914 -0.288 0.000 2.459 146 V HA 0.516 4.636 4.120 0.000 0.000 0.295 146 V C -0.078 175.848 176.094 -0.280 0.000 1.029 146 V CA -0.514 61.600 62.300 -0.311 0.000 0.874 146 V CB 1.776 33.364 31.823 -0.392 0.000 0.985 146 V HN 0.468 nan 8.190 nan 0.000 0.438 147 L N 4.096 125.141 121.223 -0.297 0.000 2.333 147 L HA 0.649 4.989 4.340 0.000 0.000 0.269 147 L C -0.541 176.169 176.870 -0.265 0.000 1.010 147 L CA -0.798 53.917 54.840 -0.209 0.000 0.818 147 L CB 2.032 44.021 42.059 -0.117 0.000 1.306 147 L HN 0.569 nan 8.230 nan 0.000 0.430 148 H N 0.954 120.013 119.070 -0.020 0.000 2.459 148 H HA 0.461 5.017 4.556 0.000 0.000 0.332 148 H C -0.874 174.471 175.328 0.028 0.000 1.094 148 H CA -0.198 55.847 56.048 -0.004 0.000 1.224 148 H CB 2.299 32.063 29.762 0.004 0.000 1.449 148 H HN 0.460 nan 8.280 nan 0.000 0.484 149 S N 2.859 118.665 115.700 0.177 0.000 2.541 149 S HA 0.318 4.788 4.470 0.000 0.000 0.280 149 S C -2.155 172.552 174.600 0.179 0.000 1.112 149 S CA -1.538 56.758 58.200 0.161 0.000 0.925 149 S CB 1.695 64.992 63.200 0.161 0.000 1.067 149 S HN 0.291 nan 8.310 nan 0.000 0.479 150 P HA 0.179 nan 4.420 nan 0.000 0.233 150 P C -0.770 176.613 177.300 0.138 0.000 1.167 150 P CA 0.602 63.775 63.100 0.123 0.000 0.770 150 P CB 0.008 31.761 31.700 0.087 0.000 0.837 151 N N -1.209 117.572 118.700 0.136 0.000 2.726 151 N HA 0.029 4.769 4.740 0.000 0.000 0.253 151 N C 0.798 176.346 175.510 0.064 0.000 1.530 151 N CA -0.320 52.775 53.050 0.074 0.000 0.772 151 N CB -0.188 38.327 38.487 0.046 0.000 1.220 151 N HN 0.167 nan 8.380 nan 0.000 0.508 152 H N -0.138 118.991 119.070 0.097 0.000 2.456 152 H HA -0.039 4.517 4.556 0.000 0.000 0.296 152 H C 0.776 176.186 175.328 0.137 0.000 1.079 152 H CA 1.065 57.170 56.048 0.096 0.000 1.322 152 H CB 0.316 30.130 29.762 0.086 0.000 1.388 152 H HN 0.321 nan 8.280 nan 0.000 0.538 153 Q N 1.132 120.681 119.800 -0.418 0.000 2.124 153 Q HA -0.041 4.299 4.340 0.000 0.000 0.202 153 Q C 0.449 176.465 176.000 0.027 0.000 0.977 153 Q CA 0.705 56.435 55.803 -0.122 0.000 0.850 153 Q CB -0.096 28.530 28.738 -0.187 0.000 0.901 153 Q HN 0.599 nan 8.270 nan 0.000 0.429 157 K N 0.140 120.658 120.400 0.197 0.000 2.148 157 K HA -0.069 4.252 4.320 0.000 0.000 0.204 157 K C 1.881 178.597 176.600 0.194 0.000 1.050 157 K CA 2.028 58.419 56.287 0.174 0.000 0.942 157 K CB -0.141 32.445 32.500 0.143 0.000 0.724 157 K HN 0.450 nan 8.250 nan 0.000 0.446 158 F N 0.744 120.752 119.950 0.098 0.000 2.102 158 F HA -0.156 4.371 4.527 0.000 0.000 0.298 158 F C 1.656 177.450 175.800 -0.011 0.000 1.105 158 F CA 1.336 59.354 58.000 0.029 0.000 1.239 158 F CB -0.352 38.654 39.000 0.009 0.000 0.991 158 F HN -0.112 nan 8.300 nan 0.000 0.474 159 F N 0.555 120.459 119.950 -0.077 0.000 2.216 159 F HA -0.189 4.339 4.527 0.000 0.000 0.300 159 F C 2.690 178.503 175.800 0.022 0.000 1.085 159 F CA 1.964 59.874 58.000 -0.150 0.000 1.326 159 F CB -0.734 38.129 39.000 -0.227 0.000 1.027 159 F HN 0.150 nan 8.300 nan 0.000 0.497 160 T N -3.996 110.663 114.554 0.176 0.000 2.983 160 T HA -0.046 4.304 4.350 0.000 0.000 0.250 160 T C 1.486 176.222 174.700 0.059 0.000 1.037 160 T CA 0.993 63.190 62.100 0.162 0.000 1.142 160 T CB -0.335 68.622 68.868 0.149 0.000 0.876 160 T HN 0.030 nan 8.240 nan 0.000 0.455 161 D N 1.072 121.479 120.400 0.012 0.000 2.249 161 D HA 0.096 4.736 4.640 0.000 0.000 0.205 161 D C 2.162 178.405 176.300 -0.096 0.000 0.962 161 D CA 0.565 54.555 54.000 -0.015 0.000 0.860 161 D CB 0.114 40.925 40.800 0.018 0.000 0.955 161 D HN 0.379 nan 8.370 nan 0.000 0.505 162 V N 0.584 120.348 119.914 -0.249 0.000 2.627 162 V HA 0.022 4.142 4.120 0.000 0.000 0.239 162 V C 2.387 178.256 176.094 -0.376 0.000 1.077 162 V CA 0.427 62.498 62.300 -0.381 0.000 1.103 162 V CB -0.163 31.220 31.823 -0.732 0.000 0.802 162 V HN 0.078 nan 8.190 nan 0.000 0.482 163 L N 0.697 121.646 121.223 -0.456 0.000 2.418 163 L HA 0.273 4.614 4.340 0.000 0.000 0.218 163 L C 1.768 178.592 176.870 -0.077 0.000 1.125 163 L CA 1.121 55.817 54.840 -0.240 0.000 0.835 163 L CB -0.506 41.435 42.059 -0.196 0.000 0.953 163 L HN 0.657 nan 8.230 nan 0.000 0.454 164 G N -0.360 108.431 108.800 -0.016 0.000 2.141 164 G HA2 -0.274 3.686 3.960 0.000 0.000 0.231 164 G HA3 -0.274 3.686 3.960 0.000 0.000 0.231 164 G C 0.139 175.091 174.900 0.087 0.000 0.984 164 G CA -0.465 44.647 45.100 0.020 0.000 0.660 164 G HN 0.143 nan 8.290 nan 0.000 0.525 165 F N 0.802 120.813 119.950 0.103 0.000 2.440 165 F HA 0.576 5.103 4.527 0.000 0.000 0.323 165 F C 1.233 177.133 175.800 0.167 0.000 1.192 165 F CA 0.435 58.546 58.000 0.185 0.000 1.252 165 F CB 0.696 39.826 39.000 0.217 0.000 1.214 165 F HN -0.069 nan 8.300 nan 0.000 0.578 166 K N 0.253 120.876 120.400 0.371 0.000 2.395 166 K HA 0.597 4.917 4.320 0.000 0.000 0.247 166 K C -1.575 175.118 176.600 0.155 0.000 0.973 166 K CA -1.045 55.355 56.287 0.189 0.000 0.828 166 K CB 2.396 34.912 32.500 0.026 0.000 1.272 166 K HN 0.189 nan 8.250 nan 0.000 0.439 167 V N 2.117 122.091 119.914 0.100 0.000 2.406 167 V HA 0.060 4.180 4.120 0.000 0.000 0.272 167 V C 0.483 176.639 176.094 0.104 0.000 1.043 167 V CA 0.059 62.360 62.300 0.002 0.000 0.915 167 V CB 1.251 33.004 31.823 -0.116 0.000 0.988 167 V HN 0.852 nan 8.190 nan 0.000 0.466 168 S N 2.481 118.190 115.700 0.015 0.000 2.492 168 S HA 0.203 4.673 4.470 0.000 0.000 0.218 168 S C 0.141 174.848 174.600 0.178 0.000 1.016 168 S CA 0.078 58.307 58.200 0.047 0.000 0.916 168 S CB 0.081 62.976 63.200 -0.507 0.000 0.791 168 S HN 0.889 nan 8.310 nan 0.000 0.513 169 D N -2.160 118.302 120.400 0.104 0.000 2.798 169 D HA 0.322 4.962 4.640 0.000 0.000 0.265 169 D C -1.965 174.403 176.300 0.114 0.000 1.223 169 D CA -0.393 53.775 54.000 0.280 0.000 0.743 169 D CB 0.821 41.846 40.800 0.376 0.000 1.276 169 D HN 0.079 nan 8.370 nan 0.000 0.421 170 W N 0.729 122.158 121.300 0.214 0.000 2.915 170 W HA 0.555 5.215 4.660 0.000 0.000 0.337 170 W C -0.799 175.791 176.519 0.118 0.000 1.102 170 W CA -0.698 56.677 57.345 0.050 0.000 1.224 170 W CB 1.534 30.949 29.460 -0.074 0.000 1.416 170 W HN 0.051 nan 8.180 nan 0.000 0.503 171 L N 4.386 125.721 121.223 0.186 0.000 2.301 171 L HA 0.480 4.820 4.340 0.000 0.000 0.278 171 L C 0.860 177.576 176.870 -0.256 0.000 1.022 171 L CA 0.966 55.789 54.840 -0.028 0.000 0.854 171 L CB 0.030 41.931 42.059 -0.263 0.000 1.226 171 L HN 0.840 nan 8.230 nan 0.000 0.429 172 G N 5.130 113.957 108.800 0.045 0.000 2.596 172 G HA2 -0.364 3.596 3.960 0.000 0.000 0.304 172 G HA3 -0.364 3.596 3.960 0.000 0.000 0.304 172 G C 0.194 175.121 174.900 0.044 0.000 1.189 172 G CA 0.706 45.864 45.100 0.097 0.000 0.986 172 G HN 0.776 nan 8.290 nan 0.000 0.548 173 D N -0.527 119.924 120.400 0.085 0.000 2.651 173 D HA 0.414 5.054 4.640 0.000 0.000 0.280 173 D C 0.309 176.793 176.300 0.307 0.000 1.496 173 D CA 0.364 54.346 54.000 -0.030 0.000 0.792 173 D CB -0.626 40.094 40.800 -0.133 0.000 1.144 173 D HN 0.799 nan 8.370 nan 0.000 0.470 177 F N 5.075 124.598 119.950 -0.712 0.000 2.402 177 F HA 0.722 5.249 4.527 0.000 0.000 0.355 177 F C 0.143 175.708 175.800 -0.393 0.000 1.123 177 F CA -0.542 57.117 58.000 -0.569 0.000 1.021 177 F CB 1.204 39.840 39.000 -0.607 0.000 1.160 177 F HN 0.303 nan 8.300 nan 0.000 0.451 178 L N 4.593 125.746 121.223 -0.116 0.000 2.329 178 L HA 0.676 5.016 4.340 0.000 0.000 0.279 178 L C -0.284 176.759 176.870 0.289 0.000 1.014 178 L CA -0.962 53.899 54.840 0.035 0.000 0.814 178 L CB 2.010 43.994 42.059 -0.125 0.000 1.257 178 L HN 0.607 nan 8.230 nan 0.000 0.424 179 R N 1.315 122.028 120.500 0.356 0.000 2.589 179 R HA 0.552 4.892 4.340 0.000 0.000 0.293 179 R C 0.191 176.704 176.300 0.354 0.000 0.963 179 R CA -0.826 55.480 56.100 0.344 0.000 0.905 179 R CB 1.298 31.733 30.300 0.224 0.000 1.144 179 R HN 0.813 nan 8.270 nan 0.000 0.459 180 C N -0.152 119.201 119.300 0.090 0.000 3.392 180 C HA 0.396 4.856 4.460 0.000 0.000 0.301 180 C C 0.046 174.744 174.990 -0.486 0.000 1.354 180 C CA -0.072 58.727 59.018 -0.365 0.000 1.732 180 C CB -1.506 25.825 27.740 -0.682 0.000 2.269 180 C HN 1.004 nan 8.230 nan 0.000 0.673 181 N N 1.101 119.672 118.700 -0.215 0.000 3.664 181 N HA 0.237 4.977 4.740 0.000 0.000 0.334 181 N C 0.723 176.261 175.510 0.046 0.000 1.536 181 N CA 0.350 53.255 53.050 -0.241 0.000 0.649 181 N CB -0.122 38.264 38.487 -0.167 0.000 3.017 181 N HN 0.045 nan 8.380 nan 0.000 0.574 182 S N -1.264 114.461 115.700 0.042 0.000 2.461 182 S HA 0.288 4.759 4.470 0.000 0.000 0.228 182 S C 0.919 175.560 174.600 0.069 0.000 1.005 182 S CA 0.025 58.278 58.200 0.088 0.000 0.942 182 S CB -0.820 62.416 63.200 0.059 0.000 0.776 182 S HN 0.828 nan 8.310 nan 0.000 0.514 183 A N 2.347 125.201 122.820 0.056 0.000 2.477 183 A HA 0.224 4.544 4.320 0.000 0.000 0.246 183 A C 1.202 178.840 177.584 0.090 0.000 1.078 183 A CA -0.081 51.992 52.037 0.061 0.000 0.770 183 A CB -0.377 18.647 19.000 0.041 0.000 1.011 183 A HN 0.566 nan 8.150 nan 0.000 0.494 184 H N 1.835 120.904 119.070 -0.002 0.000 2.400 184 H HA -0.187 4.369 4.556 0.000 0.000 0.295 184 H C 0.289 175.733 175.328 0.192 0.000 1.118 184 H CA 2.448 58.510 56.048 0.022 0.000 1.256 184 H CB 0.082 29.862 29.762 0.031 0.000 1.365 184 H HN 0.897 nan 8.280 nan 0.000 0.502 185 H N -3.556 115.575 119.070 0.101 0.000 3.081 185 H HA 0.283 4.839 4.556 0.000 0.000 0.322 185 H C -0.277 175.148 175.328 0.162 0.000 1.266 185 H CA -0.839 55.274 56.048 0.108 0.000 1.279 185 H CB 0.760 30.597 29.762 0.126 0.000 1.954 185 H HN -0.000 nan 8.280 nan 0.000 0.530 186 R N 1.114 121.737 120.500 0.204 0.000 2.419 186 R HA 0.339 4.679 4.340 0.000 0.000 0.235 186 R C -0.058 176.346 176.300 0.172 0.000 0.899 186 R CA 0.024 56.225 56.100 0.169 0.000 1.048 186 R CB 1.002 31.436 30.300 0.224 0.000 1.182 186 R HN 0.495 nan 8.270 nan 0.000 0.544 187 I N 0.209 120.862 120.570 0.138 0.000 2.686 187 I HA 0.482 4.653 4.170 0.000 0.000 0.295 187 I C -0.926 175.097 176.117 -0.158 0.000 1.114 187 I CA -1.094 60.134 61.300 -0.119 0.000 1.038 187 I CB 2.087 39.754 38.000 -0.554 0.000 1.238 187 I HN -0.159 nan 8.210 nan 0.000 0.420 188 A N 6.648 129.296 122.820 -0.287 0.000 2.408 188 A HA 0.800 5.120 4.320 0.000 0.000 0.295 188 A C -1.151 176.108 177.584 -0.542 0.000 1.040 188 A CA -0.460 51.279 52.037 -0.495 0.000 0.707 188 A CB 1.477 20.199 19.000 -0.463 0.000 1.235 188 A HN 0.433 nan 8.150 nan 0.000 0.418 189 I N 2.429 122.630 120.570 -0.615 0.000 2.437 189 I HA 0.617 4.787 4.170 0.000 0.000 0.298 189 I C -0.466 175.412 176.117 -0.398 0.000 0.984 189 I CA -0.629 60.401 61.300 -0.450 0.000 1.214 189 I CB 1.277 39.061 38.000 -0.361 0.000 1.365 189 I HN 0.616 nan 8.210 nan 0.000 0.469 190 L N 8.119 129.167 121.223 -0.292 0.000 2.359 190 L HA 0.717 5.057 4.340 0.000 0.000 0.256 190 L C -2.649 174.178 176.870 -0.071 0.000 1.026 190 L CA -1.989 52.717 54.840 -0.225 0.000 0.828 190 L CB 2.602 44.481 42.059 -0.299 0.000 1.406 190 L HN 0.240 nan 8.230 nan 0.000 0.413 191 P HA 0.650 nan 4.420 nan 0.000 0.276 191 P C -0.930 176.483 177.300 0.189 0.000 1.252 191 P CA 0.062 63.172 63.100 0.016 0.000 0.802 191 P CB 0.887 32.526 31.700 -0.102 0.000 1.035 192 G N -0.002 108.863 108.800 0.108 0.000 2.371 192 G HA2 0.027 3.987 3.960 0.000 0.000 0.663 192 G HA3 0.027 3.987 3.960 0.000 0.000 0.663 192 G C -3.211 171.706 174.900 0.029 0.000 1.311 192 G CA -0.972 44.127 45.100 -0.001 0.000 0.985 192 G HN 0.415 nan 8.290 nan 0.000 0.566 193 P HA 0.237 nan 4.420 nan 0.000 0.267 193 P C -2.494 174.842 177.300 0.061 0.000 1.200 193 P CA -0.728 62.384 63.100 0.020 0.000 0.772 193 P CB 0.111 31.815 31.700 0.008 0.000 0.855 194 P HA -0.032 nan 4.420 nan 0.000 0.260 194 P C -0.080 177.263 177.300 0.071 0.000 1.207 194 P CA 0.521 63.664 63.100 0.070 0.000 0.780 194 P CB -0.411 31.305 31.700 0.026 0.000 0.789 195 C N 2.476 121.843 119.300 0.111 0.000 3.165 195 C HA 0.546 5.006 4.460 0.000 0.000 0.345 195 C C -1.290 173.775 174.990 0.125 0.000 1.367 195 C CA -1.243 57.840 59.018 0.108 0.000 1.205 195 C CB 0.400 28.212 27.740 0.121 0.000 1.447 195 C HN 0.518 nan 8.230 nan 0.000 0.451 196 L N 2.316 123.598 121.223 0.099 0.000 2.275 196 L HA 0.454 4.794 4.340 0.000 0.000 0.288 196 L C 0.979 177.952 176.870 0.171 0.000 1.046 196 L CA -0.170 54.709 54.840 0.064 0.000 0.805 196 L CB 0.789 42.838 42.059 -0.017 0.000 1.193 196 L HN 0.862 nan 8.230 nan 0.000 0.426 197 N N 2.947 121.727 118.700 0.132 0.000 2.124 197 N HA -0.043 4.697 4.740 0.000 0.000 0.188 197 N C -0.231 175.487 175.510 0.347 0.000 1.045 197 N CA 1.205 54.409 53.050 0.256 0.000 0.846 197 N CB 0.228 38.801 38.487 0.142 0.000 1.020 197 N HN 0.842 nan 8.380 nan 0.000 0.432 198 H N -2.711 116.470 119.070 0.185 0.000 2.981 198 H HA 0.431 4.987 4.556 0.000 0.000 0.327 198 H C -1.572 173.845 175.328 0.148 0.000 1.342 198 H CA -0.726 55.458 56.048 0.227 0.000 1.123 198 H CB 0.859 30.821 29.762 0.334 0.000 1.851 198 H HN -0.205 nan 8.280 nan 0.000 0.531 199 V N 0.803 120.856 119.914 0.232 0.000 2.487 199 V HA 0.651 4.771 4.120 0.000 0.000 0.298 199 V C 0.101 176.262 176.094 0.112 0.000 1.028 199 V CA -0.380 61.949 62.300 0.048 0.000 0.860 199 V CB 0.965 32.855 31.823 0.113 0.000 0.991 199 V HN 1.022 nan 8.190 nan 0.000 0.427 200 A N 4.668 127.388 122.820 -0.166 0.000 2.330 200 A HA 0.859 5.179 4.320 0.000 0.000 0.327 200 A C -1.356 176.108 177.584 -0.200 0.000 1.155 200 A CA -0.434 51.540 52.037 -0.106 0.000 0.803 200 A CB 0.732 19.420 19.000 -0.520 0.000 1.208 200 A HN 0.745 nan 8.150 nan 0.000 0.477 201 Y N 1.015 121.450 120.300 0.224 0.000 2.341 201 Y HA 0.375 4.925 4.550 0.000 0.000 0.337 201 Y C 0.563 176.562 175.900 0.165 0.000 1.014 201 Y CA -0.335 57.913 58.100 0.246 0.000 1.111 201 Y CB 1.511 40.231 38.460 0.433 0.000 1.194 201 Y HN 0.883 nan 8.280 nan 0.000 0.462 205 S N -2.301 113.284 115.700 -0.192 0.000 2.615 205 S HA 0.502 4.972 4.470 0.000 0.000 0.269 205 S C 0.662 175.148 174.600 -0.191 0.000 1.161 205 S CA -0.050 58.039 58.200 -0.184 0.000 0.817 205 S CB 1.131 64.190 63.200 -0.235 0.000 1.131 205 S HN -0.041 nan 8.310 nan 0.000 0.467 206 V N 1.558 121.395 119.914 -0.129 0.000 2.370 206 V HA -0.214 3.906 4.120 0.000 0.000 0.252 206 V C 2.119 178.132 176.094 -0.135 0.000 1.068 206 V CA 2.532 64.787 62.300 -0.076 0.000 1.061 206 V CB -0.958 30.877 31.823 0.019 0.000 0.656 206 V HN 0.892 nan 8.190 nan 0.000 0.455 207 D N -0.406 119.829 120.400 -0.274 0.000 2.117 207 D HA -0.092 4.548 4.640 0.000 0.000 0.197 207 D C 1.037 177.069 176.300 -0.447 0.000 0.987 207 D CA 0.894 54.622 54.000 -0.453 0.000 0.829 207 D CB -0.235 39.883 40.800 -1.138 0.000 0.961 207 D HN 0.488 nan 8.370 nan 0.000 0.460 212 G N 0.737 109.428 108.800 -0.181 0.000 2.459 212 G HA2 -0.160 3.800 3.960 0.000 0.000 0.217 212 G HA3 -0.160 3.800 3.960 0.000 0.000 0.217 212 G C 1.444 176.313 174.900 -0.051 0.000 1.183 212 G CA 1.411 46.299 45.100 -0.354 0.000 0.776 212 G HN 0.495 nan 8.290 nan 0.000 0.552 213 A N -0.016 122.894 122.820 0.149 0.000 1.972 213 A HA -0.140 4.180 4.320 0.000 0.000 0.219 213 A C 2.132 179.896 177.584 0.301 0.000 1.169 213 A CA 1.906 54.197 52.037 0.424 0.000 0.635 213 A CB -0.770 18.562 19.000 0.554 0.000 0.810 213 A HN 0.581 nan 8.150 nan 0.000 0.446 214 H N -0.213 118.934 119.070 0.130 0.000 2.423 214 H HA -0.052 4.504 4.556 0.000 0.000 0.297 214 H C 2.196 177.563 175.328 0.066 0.000 1.075 214 H CA 1.642 57.750 56.048 0.100 0.000 1.342 214 H CB -0.156 29.649 29.762 0.072 0.000 1.395 214 H HN 0.539 nan 8.280 nan 0.000 0.530 215 R N -0.057 120.519 120.500 0.127 0.000 2.066 215 R HA -0.094 4.246 4.340 0.000 0.000 0.232 215 R C 2.417 178.699 176.300 -0.030 0.000 1.131 215 R CA 1.151 57.272 56.100 0.034 0.000 0.955 215 R CB -0.025 30.278 30.300 0.006 0.000 0.851 215 R HN 0.205 nan 8.270 nan 0.000 0.432 216 L N 1.167 122.376 121.223 -0.023 0.000 2.131 216 L HA -0.130 4.211 4.340 0.000 0.000 0.210 216 L C 2.337 179.237 176.870 0.050 0.000 1.092 216 L CA 1.578 56.403 54.840 -0.025 0.000 0.759 216 L CB -0.486 41.443 42.059 -0.217 0.000 0.903 216 L HN 0.108 nan 8.230 nan 0.000 0.435 217 K N -0.018 120.414 120.400 0.053 0.000 1.985 217 K HA -0.148 4.172 4.320 0.000 0.000 0.210 217 K C 1.966 178.537 176.600 -0.049 0.000 1.047 217 K CA 1.929 58.233 56.287 0.028 0.000 0.932 217 K CB -0.348 32.138 32.500 -0.022 0.000 0.716 217 K HN 0.221 nan 8.250 nan 0.000 0.439 218 V N -1.353 118.472 119.914 -0.149 0.000 2.970 218 V HA -0.005 4.115 4.120 0.000 0.000 0.260 218 V C 1.432 177.500 176.094 -0.045 0.000 1.100 218 V CA 1.216 63.448 62.300 -0.112 0.000 1.122 218 V CB -0.434 31.301 31.823 -0.146 0.000 0.721 218 V HN 0.130 nan 8.190 nan 0.000 0.483 219 K N 1.127 121.511 120.400 -0.028 0.000 2.487 219 K HA 0.248 4.568 4.320 0.000 0.000 0.192 219 K C 1.583 178.193 176.600 0.017 0.000 1.027 219 K CA 0.758 57.044 56.287 -0.003 0.000 1.054 219 K CB -0.028 32.472 32.500 -0.000 0.000 0.824 219 K HN 0.919 nan 8.250 nan 0.000 0.510 220 G N 1.384 110.197 108.800 0.021 0.000 2.141 220 G HA2 -0.217 3.743 3.960 0.000 0.000 0.231 220 G HA3 -0.217 3.743 3.960 0.000 0.000 0.231 220 G C 0.049 174.985 174.900 0.060 0.000 0.984 220 G CA -0.243 44.876 45.100 0.032 0.000 0.660 220 G HN 0.263 nan 8.290 nan 0.000 0.525 221 I N 1.771 122.400 120.570 0.098 0.000 2.355 221 I HA 0.313 4.483 4.170 0.000 0.000 0.288 221 I C -0.537 175.740 176.117 0.266 0.000 0.999 221 I CA -0.919 60.479 61.300 0.164 0.000 1.163 221 I CB 1.222 39.333 38.000 0.185 0.000 1.316 221 I HN -0.062 nan 8.210 nan 0.000 0.454 222 D N 6.556 127.090 120.400 0.224 0.000 2.313 222 D HA 0.330 4.970 4.640 0.000 0.000 0.247 222 D C 0.274 176.723 176.300 0.248 0.000 1.094 222 D CA -0.145 53.984 54.000 0.217 0.000 0.925 222 D CB 2.005 42.875 40.800 0.117 0.000 1.188 222 D HN 0.334 nan 8.370 nan 0.000 0.430 223 I N 1.788 122.435 120.570 0.127 0.000 2.494 223 I HA 0.015 4.186 4.170 0.000 0.000 0.289 223 I C 1.822 177.900 176.117 -0.065 0.000 1.106 223 I CA -0.071 61.100 61.300 -0.214 0.000 1.369 223 I CB 0.688 38.605 38.000 -0.139 0.000 1.410 223 I HN 0.461 nan 8.210 nan 0.000 0.523 224 G N 6.524 115.282 108.800 -0.070 0.000 2.432 224 G HA2 -0.215 3.745 3.960 0.000 0.000 0.219 224 G HA3 -0.215 3.745 3.960 0.000 0.000 0.219 224 G C 0.240 175.248 174.900 0.180 0.000 1.135 224 G CA 0.302 45.439 45.100 0.061 0.000 0.767 224 G HN 0.691 nan 8.290 nan 0.000 0.550 225 W N 1.823 123.122 121.300 -0.001 0.000 2.451 225 W HA 0.575 5.235 4.660 0.000 0.000 0.285 225 W C 0.580 177.211 176.519 0.186 0.000 1.024 225 W CA -1.752 55.655 57.345 0.103 0.000 1.421 225 W CB 0.130 29.640 29.460 0.083 0.000 1.319 225 W HN 0.269 nan 8.180 nan 0.000 0.366 226 G N 5.033 114.049 108.800 0.360 0.000 3.377 226 G HA2 -0.082 3.878 3.960 0.000 0.000 0.230 226 G HA3 -0.082 3.878 3.960 0.000 0.000 0.230 226 G C -2.397 172.503 174.900 -0.001 0.000 1.240 226 G CA -0.610 44.588 45.100 0.165 0.000 0.860 226 G HN 0.281 nan 8.290 nan 0.000 0.585 227 P HA 0.292 nan 4.420 nan 0.000 0.261 227 P C 0.560 177.623 177.300 -0.394 0.000 1.183 227 P CA 1.072 64.070 63.100 -0.170 0.000 0.761 227 P CB 0.917 32.688 31.700 0.120 0.000 0.785 228 G N 2.349 110.313 108.800 -1.394 0.000 2.721 228 G HA2 0.708 4.669 3.960 0.000 0.000 0.296 228 G HA3 0.708 4.669 3.960 0.000 0.000 0.296 228 G C -1.672 171.840 174.900 -2.312 0.000 1.383 228 G CA -0.834 43.217 45.100 -1.748 0.000 0.788 228 G HN 0.513 nan 8.290 nan 0.000 0.500 229 R N -0.263 119.310 120.500 -1.545 0.000 2.533 229 R HA 0.480 4.820 4.340 0.000 0.000 0.288 229 R C -1.025 175.094 176.300 -0.302 0.000 1.039 229 R CA -0.652 54.846 56.100 -1.004 0.000 0.909 229 R CB 0.784 30.319 30.300 -1.275 0.000 1.195 229 R HN 0.595 nan 8.270 nan 0.000 0.438 230 H N 1.919 121.012 119.070 0.037 0.000 2.546 230 H HA 0.203 4.759 4.556 0.000 0.000 0.365 230 H C 0.311 175.554 175.328 -0.141 0.000 1.220 230 H CA 0.012 56.043 56.048 -0.029 0.000 1.386 230 H CB 1.692 31.405 29.762 -0.082 0.000 1.510 230 H HN 0.690 nan 8.280 nan 0.000 0.591 231 T N 0.474 115.002 114.554 -0.044 0.000 3.010 231 T HA 0.111 4.461 4.350 0.000 0.000 0.252 231 T C 0.964 175.422 174.700 -0.404 0.000 1.047 231 T CA 0.550 62.536 62.100 -0.191 0.000 1.140 231 T CB 0.107 68.858 68.868 -0.196 0.000 0.885 231 T HN 0.649 nan 8.240 nan 0.000 0.464 232 A N 1.014 123.499 122.820 -0.558 0.000 2.457 232 A HA 0.568 4.888 4.320 0.000 0.000 0.298 232 A C 1.484 178.528 177.584 -0.900 0.000 1.288 232 A CA 0.259 51.794 52.037 -0.838 0.000 0.956 232 A CB -0.987 17.269 19.000 -1.239 0.000 1.135 232 A HN 0.682 nan 8.150 nan 0.000 0.535 233 G N 2.420 110.638 108.800 -0.970 0.000 2.238 233 G HA2 -0.258 3.702 3.960 0.000 0.000 0.217 233 G HA3 -0.258 3.702 3.960 0.000 0.000 0.217 233 G C 0.616 175.293 174.900 -0.372 0.000 0.996 233 G CA 0.448 45.015 45.100 -0.889 0.000 0.632 233 G HN 1.869 nan 8.290 nan 0.000 0.503 234 N N 0.388 118.922 118.700 -0.276 0.000 2.713 234 N HA -0.212 4.528 4.740 0.000 0.000 0.251 234 N C 0.288 175.728 175.510 -0.117 0.000 1.117 234 N CA 1.685 54.644 53.050 -0.152 0.000 0.770 234 N CB -1.451 36.969 38.487 -0.111 0.000 1.137 234 N HN 1.168 nan 8.380 nan 0.000 0.566 235 N N -0.319 118.330 118.700 -0.084 0.000 2.514 235 N HA 0.135 4.876 4.740 0.000 0.000 0.277 235 N C -0.006 175.452 175.510 -0.087 0.000 1.126 235 N CA 0.329 53.355 53.050 -0.040 0.000 0.978 235 N CB 0.799 39.315 38.487 0.048 0.000 1.106 235 N HN 0.317 nan 8.380 nan 0.000 0.461 236 T N -0.567 113.872 114.554 -0.191 0.000 2.898 236 T HA 0.477 4.827 4.350 0.000 0.000 0.301 236 T C 0.049 174.594 174.700 -0.259 0.000 1.049 236 T CA -0.455 61.383 62.100 -0.436 0.000 1.095 236 T CB -0.020 68.610 68.868 -0.397 0.000 0.976 236 T HN 0.548 nan 8.240 nan 0.000 0.539 237 F N -1.642 118.024 119.950 -0.473 0.000 2.643 237 F HA 0.824 5.351 4.527 0.000 0.000 0.314 237 F C -0.681 174.932 175.800 -0.311 0.000 1.096 237 F CA -1.399 56.370 58.000 -0.386 0.000 0.953 237 F CB 1.657 40.345 39.000 -0.520 0.000 1.345 237 F HN 0.647 nan 8.300 nan 0.000 0.468 238 S N 1.340 117.059 115.700 0.031 0.000 2.545 238 S HA 0.445 4.915 4.470 0.000 0.000 0.259 238 S C -1.984 172.582 174.600 -0.056 0.000 1.092 238 S CA -0.436 57.778 58.200 0.024 0.000 1.054 238 S CB 0.070 63.345 63.200 0.124 0.000 1.146 238 S HN 0.588 nan 8.310 nan 0.000 0.447 239 Y N 2.972 123.242 120.300 -0.049 0.000 2.334 239 Y HA 0.702 5.253 4.550 0.000 0.000 0.328 239 Y C -0.046 175.686 175.900 -0.280 0.000 1.130 239 Y CA -0.473 57.618 58.100 -0.014 0.000 1.163 239 Y CB 0.810 39.336 38.460 0.111 0.000 1.207 239 Y HN 0.537 nan 8.280 nan 0.000 0.471 240 F N 0.156 120.270 119.950 0.274 0.000 2.603 240 F HA 0.641 5.168 4.527 0.000 0.000 0.317 240 F C -0.871 174.952 175.800 0.038 0.000 1.066 240 F CA -1.308 56.789 58.000 0.162 0.000 0.941 240 F CB 1.564 40.675 39.000 0.186 0.000 1.291 240 F HN -0.024 nan 8.300 nan 0.000 0.472 241 V N 1.375 121.389 119.914 0.168 0.000 2.347 241 V HA 0.338 4.458 4.120 0.000 0.000 0.280 241 V C 0.053 176.013 176.094 -0.224 0.000 1.021 241 V CA -0.855 61.431 62.300 -0.023 0.000 0.847 241 V CB 1.370 33.174 31.823 -0.031 0.000 0.990 241 V HN 0.873 nan 8.190 nan 0.000 0.444 242 T N 3.896 118.184 114.554 -0.443 0.000 2.856 242 T HA 0.207 4.557 4.350 0.000 0.000 0.306 242 T C -1.151 173.185 174.700 -0.606 0.000 1.062 242 T CA -1.286 60.245 62.100 -0.948 0.000 1.083 242 T CB 1.147 69.396 68.868 -1.032 0.000 0.984 242 T HN 0.505 nan 8.240 nan 0.000 0.542 243 P HA 0.001 nan 4.420 nan 0.000 0.223 243 P C 1.575 178.725 177.300 -0.250 0.000 1.144 243 P CA 1.129 64.030 63.100 -0.331 0.000 0.783 243 P CB -0.478 31.069 31.700 -0.256 0.000 0.771 244 G N -0.594 108.041 108.800 -0.274 0.000 2.511 244 G HA2 0.151 4.111 3.960 0.000 0.000 0.217 244 G HA3 0.151 4.111 3.960 0.000 0.000 0.217 244 G C 1.208 175.947 174.900 -0.268 0.000 1.133 244 G CA 0.738 45.751 45.100 -0.146 0.000 0.792 244 G HN 0.446 nan 8.290 nan 0.000 0.539 245 G N -1.757 106.855 108.800 -0.313 0.000 2.192 245 G HA2 -0.170 3.790 3.960 0.000 0.000 0.193 245 G HA3 -0.170 3.790 3.960 0.000 0.000 0.193 245 G C 0.092 174.737 174.900 -0.425 0.000 0.999 245 G CA -0.265 44.614 45.100 -0.368 0.000 0.659 245 G HN 0.252 nan 8.290 nan 0.000 0.503 246 F N -0.074 119.799 119.950 -0.129 0.000 2.408 246 F HA 0.716 5.243 4.527 0.000 0.000 0.325 246 F C 0.736 176.493 175.800 -0.071 0.000 1.082 246 F CA -0.553 57.421 58.000 -0.044 0.000 1.032 246 F CB 1.761 40.739 39.000 -0.036 0.000 1.259 246 F HN 0.211 nan 8.300 nan 0.000 0.503 247 V N 1.083 121.157 119.914 0.267 0.000 2.459 247 V HA 0.821 4.941 4.120 0.000 0.000 0.295 247 V C -0.668 175.577 176.094 0.251 0.000 1.029 247 V CA -0.126 62.302 62.300 0.213 0.000 0.874 247 V CB 1.299 33.279 31.823 0.261 0.000 0.985 247 V HN 0.879 nan 8.190 nan 0.000 0.438 248 T N 2.803 117.434 114.554 0.128 0.000 2.893 248 T HA 0.713 5.063 4.350 0.000 0.000 0.293 248 T C -0.739 174.119 174.700 0.263 0.000 1.027 248 T CA -0.569 61.590 62.100 0.098 0.000 0.988 248 T CB 1.828 70.391 68.868 -0.509 0.000 1.043 248 T HN 1.107 nan 8.240 nan 0.000 0.461 249 E N 1.684 122.102 120.200 0.364 0.000 2.288 249 E HA 0.434 4.784 4.350 0.000 0.000 0.268 249 E C -1.668 175.193 176.600 0.434 0.000 0.885 249 E CA -1.014 55.523 56.400 0.227 0.000 0.767 249 E CB 1.487 30.864 29.700 -0.538 0.000 1.220 249 E HN 0.608 nan 8.360 nan 0.000 0.427 250 Y N 1.548 122.078 120.300 0.383 0.000 2.341 250 Y HA 0.366 4.917 4.550 0.000 0.000 0.340 250 Y C 0.499 176.445 175.900 0.077 0.000 0.997 250 Y CA -0.374 57.832 58.100 0.178 0.000 1.149 250 Y CB 1.902 40.397 38.460 0.059 0.000 1.171 250 Y HN 0.536 nan 8.280 nan 0.000 0.494 251 T N 1.889 116.580 114.554 0.228 0.000 2.916 251 T HA 0.758 5.108 4.350 0.000 0.000 0.292 251 T C -1.012 173.727 174.700 0.064 0.000 1.055 251 T CA -0.465 61.710 62.100 0.125 0.000 1.009 251 T CB 1.334 70.304 68.868 0.171 0.000 1.118 251 T HN 0.589 nan 8.240 nan 0.000 0.497 252 S N 1.450 117.159 115.700 0.016 0.000 2.570 252 S HA 0.454 4.924 4.470 0.000 0.000 0.270 252 S C -0.949 173.635 174.600 -0.026 0.000 1.149 252 S CA -0.256 57.934 58.200 -0.017 0.000 0.837 252 S CB 1.094 64.263 63.200 -0.051 0.000 1.124 252 S HN 0.947 nan 8.310 nan 0.000 0.465 253 E N 0.187 120.372 120.200 -0.025 0.000 2.791 253 E HA -0.223 4.127 4.350 0.000 0.000 0.271 253 E C -0.474 176.111 176.600 -0.026 0.000 1.044 253 E CA 0.501 56.886 56.400 -0.025 0.000 0.814 253 E CB -1.543 28.141 29.700 -0.028 0.000 1.400 253 E HN 0.488 nan 8.360 nan 0.000 0.423 254 L N 2.242 123.457 121.223 -0.013 0.000 2.500 254 L HA 0.033 4.373 4.340 0.000 0.000 0.272 254 L C 0.845 177.705 176.870 -0.017 0.000 1.149 254 L CA 0.422 55.249 54.840 -0.021 0.000 0.897 254 L CB 0.453 42.513 42.059 0.003 0.000 1.178 254 L HN -0.071 nan 8.230 nan 0.000 0.473 255 E N 3.979 124.153 120.200 -0.043 0.000 2.492 255 E HA -0.021 4.329 4.350 0.000 0.000 0.266 255 E C -0.170 176.451 176.600 0.035 0.000 1.187 255 E CA 0.292 56.687 56.400 -0.009 0.000 1.036 255 E CB 0.226 29.910 29.700 -0.026 0.000 0.994 255 E HN 0.560 nan 8.360 nan 0.000 0.468 256 E N -0.216 120.006 120.200 0.037 0.000 2.281 256 E HA 0.574 4.924 4.350 0.000 0.000 0.262 256 E C -0.389 176.231 176.600 0.033 0.000 0.933 256 E CA -0.875 55.550 56.400 0.041 0.000 0.809 256 E CB 2.075 31.797 29.700 0.037 0.000 1.242 256 E HN 0.316 nan 8.360 nan 0.000 0.418 257 V N -2.070 117.858 119.914 0.023 0.000 3.216 257 V HA 0.357 4.477 4.120 0.000 0.000 0.302 257 V C -0.906 175.237 176.094 0.081 0.000 1.286 257 V CA -1.245 61.060 62.300 0.009 0.000 1.048 257 V CB 1.971 33.617 31.823 -0.294 0.000 1.081 257 V HN 0.546 nan 8.190 nan 0.000 0.442 258 D N 1.038 121.517 120.400 0.131 0.000 2.435 258 D HA 0.257 4.897 4.640 0.000 0.000 0.230 258 D C 0.843 177.223 176.300 0.134 0.000 1.215 258 D CA -0.326 53.752 54.000 0.129 0.000 0.947 258 D CB 0.321 41.184 40.800 0.104 0.000 1.048 258 D HN 0.581 nan 8.370 nan 0.000 0.512 259 F N 3.342 123.320 119.950 0.046 0.000 2.127 259 F HA -0.345 4.183 4.527 0.000 0.000 0.299 259 F C 1.359 177.193 175.800 0.057 0.000 1.068 259 F CA 2.011 60.034 58.000 0.039 0.000 1.263 259 F CB 0.081 39.086 39.000 0.008 0.000 1.016 259 F HN 0.401 nan 8.300 nan 0.000 0.491 260 D N -0.963 119.316 120.400 -0.201 0.000 2.162 260 D HA -0.082 4.558 4.640 0.000 0.000 0.205 260 D C 2.381 178.577 176.300 -0.172 0.000 0.964 260 D CA 2.196 56.034 54.000 -0.271 0.000 0.847 260 D CB -0.609 40.163 40.800 -0.046 0.000 0.988 260 D HN 0.503 nan 8.370 nan 0.000 0.480 261 T N -2.211 112.306 114.554 -0.061 0.000 3.034 261 T HA -0.040 4.310 4.350 0.000 0.000 0.248 261 T C 0.972 175.661 174.700 -0.019 0.000 1.040 261 T CA -0.191 61.888 62.100 -0.037 0.000 1.107 261 T CB -0.477 68.385 68.868 -0.011 0.000 0.932 261 T HN 0.035 nan 8.240 nan 0.000 0.474 262 H N 2.630 121.674 119.070 -0.043 0.000 3.201 262 H HA 0.055 4.611 4.556 0.000 0.000 0.301 262 H C 0.003 175.323 175.328 -0.012 0.000 0.948 262 H CA 0.837 56.879 56.048 -0.010 0.000 1.369 262 H CB 0.213 29.982 29.762 0.012 0.000 1.293 262 H HN 0.213 nan 8.280 nan 0.000 0.575 263 Q N 4.354 123.712 119.800 -0.737 0.000 2.307 263 Q HA 0.109 4.449 4.340 0.000 0.000 0.262 263 Q C -0.823 174.860 176.000 -0.529 0.000 0.961 263 Q CA -0.879 54.628 55.803 -0.493 0.000 0.882 263 Q CB 0.908 29.438 28.738 -0.346 0.000 1.264 263 Q HN 0.686 nan 8.270 nan 0.000 0.446 264 Y N 1.232 121.443 120.300 -0.148 0.000 2.336 264 Y HA 0.445 4.995 4.550 0.000 0.000 0.331 264 Y C -0.449 175.479 175.900 0.047 0.000 1.211 264 Y CA -0.401 57.727 58.100 0.046 0.000 1.346 264 Y CB 0.667 39.218 38.460 0.153 0.000 1.271 264 Y HN 0.294 nan 8.280 nan 0.000 0.538 265 K N 2.257 122.879 120.400 0.369 0.000 2.280 265 K HA 0.744 5.064 4.320 0.000 0.000 0.234 265 K C -1.505 175.298 176.600 0.339 0.000 1.028 265 K CA -1.329 55.062 56.287 0.173 0.000 0.882 265 K CB 2.109 34.556 32.500 -0.089 0.000 1.194 265 K HN 0.528 nan 8.250 nan 0.000 0.458 266 V N 2.653 122.652 119.914 0.143 0.000 2.289 266 V HA 0.155 4.275 4.120 0.000 0.000 0.272 266 V C -1.037 175.093 176.094 0.060 0.000 1.026 266 V CA -0.790 61.628 62.300 0.198 0.000 0.807 266 V CB 0.219 32.139 31.823 0.162 0.000 1.044 266 V HN 0.648 nan 8.190 nan 0.000 0.443 267 H N 1.784 120.956 119.070 0.171 0.000 2.848 267 H HA 0.281 4.837 4.556 0.000 0.000 0.341 267 H C 0.140 175.539 175.328 0.118 0.000 1.060 267 H CA 0.095 56.218 56.048 0.125 0.000 1.444 267 H CB 1.049 30.877 29.762 0.110 0.000 1.446 267 H HN 0.369 nan 8.280 nan 0.000 0.583 268 V N 6.307 126.344 119.914 0.206 0.000 2.455 268 V HA 0.115 4.235 4.120 0.000 0.000 0.273 268 V C -1.754 174.458 176.094 0.197 0.000 1.045 268 V CA -1.565 60.836 62.300 0.167 0.000 0.976 268 V CB 0.664 32.560 31.823 0.122 0.000 0.993 268 V HN 0.759 nan 8.190 nan 0.000 0.475 269 P HA 0.354 nan 4.420 nan 0.000 0.266 269 P C -0.689 176.719 177.300 0.179 0.000 1.193 269 P CA 0.265 63.512 63.100 0.246 0.000 0.770 269 P CB 0.528 32.423 31.700 0.326 0.000 0.836 270 A N 2.554 125.477 122.820 0.170 0.000 2.582 270 A HA 0.558 4.878 4.320 0.000 0.000 0.297 270 A C -2.698 174.969 177.584 0.139 0.000 1.059 270 A CA -1.058 51.060 52.037 0.135 0.000 0.705 270 A CB 0.195 19.271 19.000 0.127 0.000 1.279 270 A HN 0.423 nan 8.150 nan 0.000 0.404 276 Q N 1.658 121.508 119.800 0.082 0.000 2.482 276 Q HA 0.051 4.391 4.340 0.000 0.000 0.209 276 Q C 0.499 176.680 176.000 0.302 0.000 0.961 276 Q CA 0.635 56.520 55.803 0.136 0.000 0.945 276 Q CB 0.502 29.293 28.738 0.087 0.000 1.012 276 Q HN 0.585 nan 8.270 nan 0.000 0.515 277 W N -0.245 121.065 121.300 0.016 0.000 2.728 277 W HA 0.284 4.944 4.660 0.000 0.000 0.270 277 W C 1.403 177.938 176.519 0.028 0.000 1.150 277 W CA 0.694 58.032 57.345 -0.012 0.000 1.518 277 W CB -0.654 28.754 29.460 -0.086 0.000 1.069 277 W HN 0.145 nan 8.180 nan 0.000 0.590 278 G N 1.778 110.762 108.800 0.307 0.000 2.283 278 G HA2 -0.306 3.655 3.960 0.000 0.000 0.280 278 G HA3 -0.306 3.655 3.960 0.000 0.000 0.280 278 G C 0.444 175.459 174.900 0.192 0.000 1.029 278 G CA 0.862 46.106 45.100 0.239 0.000 0.840 278 G HN 0.380 nan 8.290 nan 0.000 0.505 279 I N -2.987 117.701 120.570 0.196 0.000 4.312 279 I HA 0.524 4.694 4.170 0.000 0.000 0.324 279 I C 1.510 177.704 176.117 0.129 0.000 1.298 279 I CA -0.130 61.245 61.300 0.126 0.000 1.231 279 I CB -0.600 37.436 38.000 0.060 0.000 1.152 279 I HN 0.271 nan 8.210 nan 0.000 0.421 280 G N 1.466 110.367 108.800 0.168 0.000 2.653 280 G HA2 0.458 4.418 3.960 0.000 0.000 0.265 280 G HA3 0.458 4.418 3.960 0.000 0.000 0.265 280 G C 0.126 175.129 174.900 0.172 0.000 1.237 280 G CA 0.445 45.638 45.100 0.155 0.000 0.946 280 G HN 0.468 nan 8.290 nan 0.000 0.522 281 T N -2.638 112.013 114.554 0.161 0.000 2.849 281 T HA 0.651 5.001 4.350 0.000 0.000 0.276 281 T C 1.159 175.973 174.700 0.189 0.000 0.971 281 T CA 0.522 62.708 62.100 0.144 0.000 0.949 281 T CB 0.844 69.772 68.868 0.101 0.000 1.093 281 T HN 2.259 nan 8.240 nan 0.000 0.545 282 G N -0.509 108.359 108.800 0.113 0.000 2.598 282 G HA2 0.328 4.288 3.960 0.000 0.000 0.269 282 G HA3 0.328 4.288 3.960 0.000 0.000 0.269 282 G C 0.132 175.041 174.900 0.014 0.000 1.289 282 G CA -0.136 45.003 45.100 0.065 0.000 0.926 282 G HN 2.261 nan 8.290 nan 0.000 0.567 283 G N -3.040 105.615 108.800 -0.242 0.000 2.313 283 G HA2 0.719 4.680 3.960 0.000 0.000 0.296 283 G HA3 0.719 4.680 3.960 0.000 0.000 0.296 283 G C -1.948 172.256 174.900 -1.160 0.000 1.356 283 G CA 0.659 45.218 45.100 -0.902 0.000 0.833 283 G HN 0.912 nan 8.290 nan 0.000 0.552 284 P HA -0.132 nan 4.420 nan 0.000 0.222 284 P C 1.133 178.125 177.300 -0.514 0.000 1.142 284 P CA 1.029 63.481 63.100 -1.080 0.000 0.788 284 P CB 0.309 31.395 31.700 -1.023 0.000 0.767 285 Q N -0.275 119.269 119.800 -0.428 0.000 2.230 285 Q HA -0.046 4.294 4.340 0.000 0.000 0.202 285 Q C 1.884 177.742 176.000 -0.237 0.000 0.963 285 Q CA 1.774 57.428 55.803 -0.249 0.000 0.866 285 Q CB -0.976 27.652 28.738 -0.183 0.000 0.931 285 Q HN 0.412 nan 8.270 nan 0.000 0.452 286 T N -2.244 112.170 114.554 -0.233 0.000 3.148 286 T HA 0.229 4.579 4.350 0.000 0.000 0.253 286 T C 1.026 175.631 174.700 -0.158 0.000 1.134 286 T CA -0.030 61.971 62.100 -0.164 0.000 1.051 286 T CB 0.043 68.852 68.868 -0.098 0.000 0.959 286 T HN -0.043 nan 8.240 nan 0.000 0.525 287 L N 1.056 122.162 121.223 -0.194 0.000 2.375 287 L HA 0.508 4.848 4.340 0.000 0.000 0.268 287 L C -2.239 174.504 176.870 -0.213 0.000 1.058 287 L CA -2.862 51.890 54.840 -0.147 0.000 0.803 287 L CB 0.465 42.458 42.059 -0.110 0.000 1.212 287 L HN -0.125 nan 8.230 nan 0.000 0.451 288 P HA 0.029 nan 4.420 nan 0.000 0.267 288 P C -1.058 176.105 177.300 -0.228 0.000 1.200 288 P CA 0.129 63.100 63.100 -0.214 0.000 0.772 288 P CB 0.223 31.840 31.700 -0.139 0.000 0.855 289 H N 3.196 122.102 119.070 -0.273 0.000 2.610 289 H HA 0.176 4.732 4.556 0.000 0.000 0.336 289 H C -1.556 173.403 175.328 -0.615 0.000 1.087 289 H CA -1.876 53.964 56.048 -0.346 0.000 1.405 289 H CB 0.201 29.813 29.762 -0.250 0.000 1.460 289 H HN 0.397 nan 8.280 nan 0.000 0.538 290 P HA -0.059 nan 4.420 nan 0.000 0.261 290 P C -1.018 176.077 177.300 -0.342 0.000 1.183 290 P CA 0.692 63.545 63.100 -0.410 0.000 0.761 290 P CB 0.614 31.884 31.700 -0.718 0.000 0.785 291 H N 0.569 119.609 119.070 -0.050 0.000 2.667 291 H HA 0.488 5.044 4.556 0.000 0.000 0.353 291 H C 0.034 175.355 175.328 -0.012 0.000 1.072 291 H CA -1.264 54.766 56.048 -0.031 0.000 1.214 291 H CB 1.792 31.543 29.762 -0.018 0.000 1.600 291 H HN 0.519 nan 8.280 nan 0.000 0.527 292 A N 3.329 126.218 122.820 0.115 0.000 2.584 292 A HA -0.123 4.197 4.320 0.000 0.000 0.239 292 A C 0.626 178.252 177.584 0.069 0.000 1.043 292 A CA 0.042 52.119 52.037 0.067 0.000 0.756 292 A CB -0.157 18.869 19.000 0.042 0.000 0.963 292 A HN 0.885 nan 8.150 nan 0.000 0.511 293 N N 2.768 121.502 118.700 0.056 0.000 2.412 293 N HA 0.067 4.807 4.740 0.000 0.000 0.258 293 N C -2.449 173.084 175.510 0.038 0.000 1.236 293 N CA -0.921 52.163 53.050 0.056 0.000 0.882 293 N CB 0.415 38.921 38.487 0.032 0.000 1.066 293 N HN 0.279 nan 8.380 nan 0.000 0.465 294 P HA 0.085 nan 4.420 nan 0.000 0.265 294 P C -0.088 177.230 177.300 0.029 0.000 1.193 294 P CA 0.338 63.459 63.100 0.035 0.000 0.765 294 P CB 0.489 32.215 31.700 0.043 0.000 0.823 295 G N 2.411 111.223 108.800 0.021 0.000 2.324 295 G HA2 -0.239 3.722 3.960 0.000 0.000 0.292 295 G HA3 -0.239 3.722 3.960 0.000 0.000 0.292 295 G C -0.144 174.751 174.900 -0.008 0.000 1.079 295 G CA -0.571 44.542 45.100 0.020 0.000 1.026 295 G HN 0.438 nan 8.290 nan 0.000 0.506 296 L N -0.315 120.885 121.223 -0.038 0.000 2.485 296 L HA 0.338 4.678 4.340 0.000 0.000 0.275 296 L C 1.631 178.386 176.870 -0.191 0.000 1.207 296 L CA 0.001 54.739 54.840 -0.170 0.000 0.855 296 L CB 0.036 42.005 42.059 -0.149 0.000 1.114 296 L HN 0.428 nan 8.230 nan 0.000 0.485 297 F N 0.163 119.839 119.950 -0.456 0.000 3.034 297 F HA -0.276 4.251 4.527 0.000 0.000 0.286 297 F C 0.596 175.919 175.800 -0.795 0.000 0.804 297 F CA 0.640 57.974 58.000 -1.111 0.000 1.161 297 F CB -1.781 36.844 39.000 -0.624 0.000 1.317 297 F HN 0.570 nan 8.300 nan 0.000 0.453 298 Q N -0.739 118.958 119.800 -0.172 0.000 2.394 298 Q HA 0.610 4.950 4.340 0.000 0.000 0.273 298 Q C 0.447 176.640 176.000 0.321 0.000 1.089 298 Q CA -0.396 55.473 55.803 0.111 0.000 0.812 298 Q CB 2.743 31.520 28.738 0.064 0.000 1.353 298 Q HN 0.249 nan 8.270 nan 0.000 0.438 299 T N -2.285 112.444 114.554 0.291 0.000 2.810 299 T HA 0.474 4.824 4.350 0.000 0.000 0.277 299 T C 1.090 175.857 174.700 0.113 0.000 0.973 299 T CA 0.000 62.221 62.100 0.202 0.000 0.949 299 T CB 0.896 69.852 68.868 0.147 0.000 1.075 299 T HN 0.644 nan 8.240 nan 0.000 0.537 300 A N 0.012 122.874 122.820 0.070 0.000 2.015 300 A HA -0.017 4.303 4.320 0.000 0.000 0.219 300 A C 2.303 179.915 177.584 0.047 0.000 1.163 300 A CA 0.912 52.979 52.037 0.050 0.000 0.646 300 A CB -0.815 18.205 19.000 0.032 0.000 0.806 300 A HN 0.850 nan 8.150 nan 0.000 0.448 301 E N 0.298 120.529 120.200 0.052 0.000 2.017 301 E HA -0.178 4.173 4.350 0.000 0.000 0.193 301 E C 2.427 179.055 176.600 0.046 0.000 0.997 301 E CA 1.238 57.665 56.400 0.045 0.000 0.804 301 E CB -0.941 28.790 29.700 0.050 0.000 0.757 301 E HN 0.525 nan 8.360 nan 0.000 0.448 302 A N 1.938 124.793 122.820 0.058 0.000 1.894 302 A HA -0.290 4.030 4.320 0.000 0.000 0.220 302 A C 1.561 179.169 177.584 0.039 0.000 1.237 302 A CA 1.834 53.902 52.037 0.052 0.000 0.660 302 A CB -0.869 18.169 19.000 0.063 0.000 0.835 302 A HN 0.386 nan 8.150 nan 0.000 0.461 303 E N 0.000 120.224 120.200 0.040 0.000 2.725 303 E HA 0.000 4.350 4.350 0.000 0.000 0.291 303 E CA 0.000 56.419 56.400 0.032 0.000 0.976 303 E CB 0.000 29.721 29.700 0.035 0.000 0.812 303 E HN 0.000 nan 8.360 nan 0.000 0.440