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 2pj7_1_C DATA FIRST_RESID 6 DATA SEQUENCE GHSYEKYNNW ETIEAWTKQV TSENPDLISR TAIGTTFLGN NIYLLKVGKP DATA SEQUENCE GPNKPAIFMD cGFHAREWIS HAFcQWFVRE AVLTYGYESH MTEFLNKLDF DATA SEQUENCE YVLPVLNIDG YIYTWTKNRM WRKTRSTNAG TTcIGTDPNR NFDAGWcTTG DATA SEQUENCE ASTDPcDETY cGSAAESEKE TKALADFIRN NSSIKAYLTI HSYSQMILYP DATA SEQUENCE YSYDYKLPEN NAELNNLAKA AVKELATLYG TKYTYGPGAT TIYPAAGGSD DATA SEQUENCE DWAYDQGIKY SFTFELRDKG RYGFILPESQ IQATCEETML AIKYVTNYVL DATA SEQUENCE GHL 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 6 G HA2 0.000 nan 3.960 nan 0.000 0.244 6 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 6 G C 0.000 174.901 174.900 0.002 0.000 0.946 6 G CA 0.000 45.104 45.100 0.006 0.000 0.502 7 H N 0.689 119.713 119.070 -0.078 0.000 2.652 7 H HA 0.664 5.220 4.556 -0.000 0.000 0.349 7 H C -0.703 174.531 175.328 -0.157 0.000 1.099 7 H CA 0.790 56.750 56.048 -0.148 0.000 1.417 7 H CB 1.723 31.388 29.762 -0.161 0.000 1.457 7 H HN 0.509 nan 8.280 nan 0.000 0.568 8 S N 3.938 119.171 115.700 -0.778 0.000 2.575 8 S HA 0.190 4.660 4.470 -0.000 0.000 0.278 8 S C -0.229 173.975 174.600 -0.661 0.000 1.139 8 S CA -0.681 57.231 58.200 -0.481 0.000 0.954 8 S CB 0.580 63.664 63.200 -0.193 0.000 1.054 8 S HN 0.593 nan 8.310 nan 0.000 0.483 9 Y N 2.361 122.542 120.300 -0.199 0.000 2.571 9 Y HA 0.150 4.700 4.550 -0.000 0.000 0.294 9 Y C 1.603 177.566 175.900 0.105 0.000 1.141 9 Y CA 0.546 58.638 58.100 -0.014 0.000 1.308 9 Y CB 0.237 38.736 38.460 0.065 0.000 1.002 9 Y HN 0.637 nan 8.280 nan 0.000 0.551 10 E N -0.284 119.998 120.200 0.136 0.000 2.558 10 E HA 0.174 4.524 4.350 -0.000 0.000 0.205 10 E C -0.330 176.212 176.600 -0.097 0.000 1.006 10 E CA 0.053 56.492 56.400 0.065 0.000 0.961 10 E CB 0.351 30.110 29.700 0.099 0.000 1.044 10 E HN 0.213 nan 8.360 nan 0.000 0.465 11 K N -0.417 119.884 120.400 -0.164 0.000 2.480 11 K HA 0.396 4.716 4.320 -0.000 0.000 0.258 11 K C -1.184 175.287 176.600 -0.214 0.000 0.990 11 K CA -1.049 55.113 56.287 -0.208 0.000 0.857 11 K CB 1.337 33.786 32.500 -0.085 0.000 1.384 11 K HN -0.126 nan 8.250 nan 0.000 0.446 12 Y N 1.107 121.488 120.300 0.135 0.000 2.335 12 Y HA 0.177 4.727 4.550 -0.000 0.000 0.331 12 Y C 0.366 176.398 175.900 0.221 0.000 1.094 12 Y CA -0.375 57.839 58.100 0.190 0.000 1.253 12 Y CB 0.483 39.115 38.460 0.286 0.000 1.203 12 Y HN 0.287 nan 8.280 nan 0.000 0.508 13 N N 3.238 122.068 118.700 0.215 0.000 2.399 13 N HA 0.140 4.880 4.740 -0.000 0.000 0.295 13 N C -0.624 174.682 175.510 -0.340 0.000 1.048 13 N CA -0.728 52.282 53.050 -0.067 0.000 0.886 13 N CB 1.389 39.787 38.487 -0.149 0.000 1.185 13 N HN 0.682 nan 8.380 nan 0.000 0.487 14 N N 0.612 118.684 118.700 -1.046 0.000 2.317 14 N HA -0.044 4.696 4.740 -0.000 0.000 0.245 14 N C 1.084 176.334 175.510 -0.434 0.000 1.294 14 N CA -0.482 51.651 53.050 -1.528 0.000 0.924 14 N CB 0.969 38.470 38.487 -1.644 0.000 1.186 14 N HN 0.681 nan 8.380 nan 0.000 0.495 15 W N 0.415 121.472 121.300 -0.405 0.000 2.358 15 W HA -0.157 4.503 4.660 -0.000 0.000 0.303 15 W C 1.129 177.620 176.519 -0.046 0.000 1.208 15 W CA 1.204 58.529 57.345 -0.034 0.000 1.274 15 W CB 0.120 29.620 29.460 0.067 0.000 1.138 15 W HN 0.601 nan 8.180 nan 0.000 0.515 16 E N -0.180 119.874 120.200 -0.244 0.000 2.070 16 E HA -0.233 4.117 4.350 -0.000 0.000 0.197 16 E C 1.973 178.379 176.600 -0.323 0.000 1.004 16 E CA 2.540 58.757 56.400 -0.304 0.000 0.805 16 E CB -0.526 29.075 29.700 -0.165 0.000 0.744 16 E HN 0.243 nan 8.360 nan 0.000 0.451 17 T N 1.320 115.720 114.554 -0.257 0.000 2.777 17 T HA -0.073 4.277 4.350 -0.000 0.000 0.266 17 T C 2.068 176.696 174.700 -0.120 0.000 1.040 17 T CA 0.765 62.768 62.100 -0.162 0.000 1.141 17 T CB -0.132 68.653 68.868 -0.139 0.000 0.868 17 T HN 0.119 nan 8.240 nan 0.000 0.444 18 I N 0.969 121.439 120.570 -0.167 0.000 2.179 18 I HA -0.169 4.001 4.170 -0.000 0.000 0.242 18 I C 2.768 178.745 176.117 -0.234 0.000 1.088 18 I CA 1.403 62.648 61.300 -0.092 0.000 1.357 18 I CB -0.389 37.622 38.000 0.020 0.000 1.051 18 I HN 0.353 nan 8.210 nan 0.000 0.409 19 E N 1.454 121.199 120.200 -0.759 0.000 2.058 19 E HA -0.281 4.068 4.350 -0.000 0.000 0.194 19 E C 2.255 178.590 176.600 -0.443 0.000 0.997 19 E CA 1.610 57.534 56.400 -0.794 0.000 0.801 19 E CB -0.072 29.033 29.700 -0.993 0.000 0.746 19 E HN 0.479 nan 8.360 nan 0.000 0.450 20 A N 0.437 123.067 122.820 -0.316 0.000 1.972 20 A HA -0.189 4.131 4.320 -0.000 0.000 0.219 20 A C 1.842 179.324 177.584 -0.169 0.000 1.169 20 A CA 1.378 53.288 52.037 -0.213 0.000 0.635 20 A CB -1.112 17.799 19.000 -0.148 0.000 0.810 20 A HN 0.718 nan 8.150 nan 0.000 0.446 21 W N 1.704 122.806 121.300 -0.330 0.000 2.381 21 W HA -0.206 4.454 4.660 -0.000 0.000 0.301 21 W C 2.448 178.777 176.519 -0.317 0.000 1.205 21 W CA 2.774 59.895 57.345 -0.373 0.000 1.285 21 W CB -0.510 28.638 29.460 -0.520 0.000 1.133 21 W HN 0.390 nan 8.180 nan 0.000 0.521 22 T N -1.121 113.230 114.554 -0.339 0.000 2.803 22 T HA -0.275 4.075 4.350 -0.000 0.000 0.269 22 T C 1.821 176.192 174.700 -0.550 0.000 1.052 22 T CA 1.754 63.509 62.100 -0.574 0.000 1.136 22 T CB -0.536 68.116 68.868 -0.360 0.000 0.864 22 T HN 0.331 nan 8.240 nan 0.000 0.467 23 K N 0.611 120.740 120.400 -0.451 0.000 2.062 23 K HA -0.047 4.273 4.320 -0.000 0.000 0.205 23 K C 2.678 179.087 176.600 -0.318 0.000 1.051 23 K CA 1.053 57.131 56.287 -0.348 0.000 0.941 23 K CB -0.183 32.148 32.500 -0.282 0.000 0.719 23 K HN 0.523 nan 8.250 nan 0.000 0.440 24 Q N 0.251 119.845 119.800 -0.342 0.000 2.049 24 Q HA -0.107 4.233 4.340 -0.000 0.000 0.198 24 Q C 1.973 177.769 176.000 -0.340 0.000 0.971 24 Q CA 1.282 56.914 55.803 -0.285 0.000 0.833 24 Q CB 0.084 28.684 28.738 -0.229 0.000 0.896 24 Q HN 0.236 nan 8.270 nan 0.000 0.434 25 V N 0.422 119.998 119.914 -0.564 0.000 2.626 25 V HA -0.180 3.940 4.120 -0.000 0.000 0.252 25 V C 1.761 177.628 176.094 -0.378 0.000 1.067 25 V CA 2.206 64.187 62.300 -0.531 0.000 1.081 25 V CB -0.353 30.918 31.823 -0.920 0.000 0.686 25 V HN 0.513 nan 8.190 nan 0.000 0.468 26 T N -0.448 113.882 114.554 -0.373 0.000 2.812 26 T HA -0.115 4.235 4.350 -0.000 0.000 0.264 26 T C 2.046 176.641 174.700 -0.175 0.000 1.042 26 T CA 1.748 63.701 62.100 -0.245 0.000 1.140 26 T CB -0.218 68.517 68.868 -0.222 0.000 0.870 26 T HN 0.538 nan 8.240 nan 0.000 0.445 27 S N 1.371 116.966 115.700 -0.174 0.000 2.399 27 S HA -0.087 4.383 4.470 -0.000 0.000 0.231 27 S C 1.962 176.498 174.600 -0.107 0.000 1.022 27 S CA 0.947 59.073 58.200 -0.124 0.000 0.983 27 S CB -0.243 62.886 63.200 -0.118 0.000 0.803 27 S HN 0.591 nan 8.310 nan 0.000 0.480 28 E N 0.970 121.095 120.200 -0.125 0.000 2.358 28 E HA 0.070 4.420 4.350 -0.000 0.000 0.195 28 E C -0.014 176.537 176.600 -0.082 0.000 1.010 28 E CA 0.369 56.712 56.400 -0.095 0.000 0.856 28 E CB 0.098 29.739 29.700 -0.098 0.000 0.795 28 E HN 0.371 nan 8.360 nan 0.000 0.504 29 N N 0.808 119.448 118.700 -0.099 0.000 2.672 29 N HA 0.082 4.822 4.740 -0.000 0.000 0.295 29 N C -2.260 173.201 175.510 -0.083 0.000 1.924 29 N CA -0.702 52.298 53.050 -0.084 0.000 0.851 29 N CB 1.273 39.700 38.487 -0.098 0.000 1.281 29 N HN 0.058 nan 8.380 nan 0.000 0.494 30 P HA -0.046 nan 4.420 nan 0.000 0.222 30 P C 0.261 177.530 177.300 -0.052 0.000 1.147 30 P CA 1.154 64.219 63.100 -0.059 0.000 0.790 30 P CB 0.474 32.146 31.700 -0.047 0.000 0.780 31 D N -1.356 119.011 120.400 -0.055 0.000 2.339 31 D HA 0.088 4.728 4.640 -0.000 0.000 0.217 31 D C 1.320 177.561 176.300 -0.098 0.000 1.050 31 D CA 0.151 54.117 54.000 -0.056 0.000 0.856 31 D CB 0.349 41.127 40.800 -0.036 0.000 0.922 31 D HN 0.151 nan 8.370 nan 0.000 0.518 32 L N -0.516 120.641 121.223 -0.111 0.000 3.017 32 L HA 0.361 4.701 4.340 -0.000 0.000 0.265 32 L C -0.397 176.408 176.870 -0.108 0.000 1.128 32 L CA 0.357 55.102 54.840 -0.159 0.000 0.984 32 L CB 1.163 43.106 42.059 -0.193 0.000 1.464 32 L HN -0.223 nan 8.230 nan 0.000 0.556 33 I N -0.262 120.256 120.570 -0.087 0.000 2.533 33 I HA 0.439 4.609 4.170 -0.000 0.000 0.290 33 I C -0.615 175.470 176.117 -0.054 0.000 1.056 33 I CA -0.478 60.779 61.300 -0.072 0.000 1.057 33 I CB 2.155 40.088 38.000 -0.113 0.000 1.240 33 I HN 0.035 nan 8.210 nan 0.000 0.423 34 S N 5.664 121.355 115.700 -0.016 0.000 2.599 34 S HA 0.752 5.222 4.470 -0.000 0.000 0.294 34 S C -0.797 173.821 174.600 0.030 0.000 1.094 34 S CA -0.942 57.261 58.200 0.006 0.000 0.931 34 S CB 2.755 65.979 63.200 0.040 0.000 1.093 34 S HN 0.719 nan 8.310 nan 0.000 0.488 35 R N 0.700 121.220 120.500 0.033 0.000 2.561 35 R HA 0.666 5.005 4.340 -0.000 0.000 0.297 35 R C -0.859 175.516 176.300 0.125 0.000 0.969 35 R CA -0.269 55.869 56.100 0.063 0.000 0.879 35 R CB 1.753 32.043 30.300 -0.018 0.000 1.178 35 R HN 1.030 nan 8.270 nan 0.000 0.445 36 T N -0.029 114.628 114.554 0.173 0.000 2.831 36 T HA 0.813 5.163 4.350 -0.000 0.000 0.287 36 T C -0.831 173.986 174.700 0.194 0.000 1.070 36 T CA -0.919 61.286 62.100 0.175 0.000 1.010 36 T CB 1.867 70.826 68.868 0.153 0.000 1.264 36 T HN 0.569 nan 8.240 nan 0.000 0.532 37 A N 0.838 123.721 122.820 0.105 0.000 2.330 37 A HA 0.689 5.009 4.320 -0.000 0.000 0.313 37 A C 0.860 178.440 177.584 -0.006 0.000 1.124 37 A CA -1.127 50.895 52.037 -0.025 0.000 0.774 37 A CB 0.245 19.154 19.000 -0.150 0.000 1.198 37 A HN 1.131 nan 8.150 nan 0.000 0.465 38 I N -0.023 120.529 120.570 -0.030 0.000 3.793 38 I HA 0.564 4.734 4.170 -0.000 0.000 0.315 38 I C 0.639 176.765 176.117 0.014 0.000 1.275 38 I CA 0.404 61.714 61.300 0.016 0.000 1.214 38 I CB 0.044 38.025 38.000 -0.032 0.000 1.018 38 I HN 0.734 nan 8.210 nan 0.000 0.439 39 G N 0.967 109.748 108.800 -0.032 0.000 2.333 39 G HA2 0.360 4.320 3.960 -0.000 0.000 0.288 39 G HA3 0.360 4.320 3.960 -0.000 0.000 0.288 39 G C -0.932 173.926 174.900 -0.069 0.000 1.286 39 G CA -0.060 45.018 45.100 -0.036 0.000 0.865 39 G HN 0.309 nan 8.290 nan 0.000 0.506 40 T N -2.208 112.312 114.554 -0.058 0.000 2.916 40 T HA 0.796 5.146 4.350 -0.000 0.000 0.292 40 T C 0.592 175.262 174.700 -0.049 0.000 1.064 40 T CA 0.415 62.476 62.100 -0.064 0.000 1.011 40 T CB 1.471 70.306 68.868 -0.053 0.000 1.152 40 T HN 1.641 nan 8.240 nan 0.000 0.510 41 T N -0.599 113.928 114.554 -0.045 0.000 2.824 41 T HA 0.363 4.713 4.350 -0.000 0.000 0.277 41 T C 0.941 175.664 174.700 0.039 0.000 0.975 41 T CA -0.739 61.357 62.100 -0.007 0.000 0.966 41 T CB 0.265 69.121 68.868 -0.019 0.000 1.054 41 T HN 0.544 nan 8.240 nan 0.000 0.533 42 F N 0.522 120.444 119.950 -0.048 0.000 2.154 42 F HA 0.015 4.541 4.527 -0.000 0.000 0.301 42 F C 1.695 177.480 175.800 -0.026 0.000 1.087 42 F CA 1.451 59.431 58.000 -0.034 0.000 1.274 42 F CB -0.437 38.548 39.000 -0.025 0.000 1.009 42 F HN 0.423 nan 8.300 nan 0.000 0.485 43 L N -0.329 120.882 121.223 -0.020 0.000 2.591 43 L HA 0.255 4.595 4.340 -0.000 0.000 0.228 43 L C 1.516 178.332 176.870 -0.089 0.000 1.133 43 L CA 0.571 55.350 54.840 -0.102 0.000 0.880 43 L CB -0.742 41.342 42.059 0.041 0.000 1.033 43 L HN 0.432 nan 8.230 nan 0.000 0.450 44 G N -0.023 108.729 108.800 -0.080 0.000 2.130 44 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.216 44 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.216 44 G C -0.051 174.842 174.900 -0.012 0.000 0.999 44 G CA -0.434 44.631 45.100 -0.057 0.000 0.686 44 G HN 0.343 nan 8.290 nan 0.000 0.515 45 N N 0.543 119.241 118.700 -0.002 0.000 2.518 45 N HA 0.221 4.961 4.740 -0.000 0.000 0.283 45 N C 0.111 175.612 175.510 -0.014 0.000 1.119 45 N CA -0.274 52.803 53.050 0.044 0.000 0.983 45 N CB 0.519 39.020 38.487 0.025 0.000 1.139 45 N HN 0.446 nan 8.380 nan 0.000 0.465 46 N N 0.947 119.640 118.700 -0.011 0.000 2.475 46 N HA 0.153 4.893 4.740 -0.000 0.000 0.267 46 N C -0.195 175.122 175.510 -0.322 0.000 1.169 46 N CA -0.120 52.773 53.050 -0.262 0.000 0.947 46 N CB 0.938 39.089 38.487 -0.560 0.000 1.061 46 N HN 0.368 nan 8.380 nan 0.000 0.466 47 I N 3.911 124.324 120.570 -0.261 0.000 2.294 47 I HA 0.077 4.247 4.170 -0.000 0.000 0.295 47 I C -0.416 175.619 176.117 -0.137 0.000 1.098 47 I CA -0.295 60.919 61.300 -0.143 0.000 1.277 47 I CB -0.302 37.644 38.000 -0.090 0.000 1.434 47 I HN 0.374 nan 8.210 nan 0.000 0.498 48 Y N 6.216 126.639 120.300 0.205 0.000 2.309 48 Y HA 0.440 4.990 4.550 -0.000 0.000 0.327 48 Y C -0.035 175.929 175.900 0.106 0.000 1.172 48 Y CA -0.453 57.745 58.100 0.165 0.000 1.280 48 Y CB 1.005 39.594 38.460 0.215 0.000 1.234 48 Y HN 0.402 nan 8.280 nan 0.000 0.512 49 L N 4.143 125.502 121.223 0.227 0.000 2.385 49 L HA 0.576 4.916 4.340 -0.000 0.000 0.273 49 L C -1.624 175.332 176.870 0.143 0.000 0.990 49 L CA -0.490 54.414 54.840 0.106 0.000 0.821 49 L CB 1.233 43.251 42.059 -0.067 0.000 1.279 49 L HN 0.529 nan 8.230 nan 0.000 0.412 50 L N 4.580 125.882 121.223 0.131 0.000 2.295 50 L HA 0.527 4.867 4.340 -0.000 0.000 0.285 50 L C -0.192 176.778 176.870 0.168 0.000 1.035 50 L CA -0.578 54.329 54.840 0.111 0.000 0.806 50 L CB 1.473 43.570 42.059 0.064 0.000 1.214 50 L HN 0.580 nan 8.230 nan 0.000 0.426 51 K N 3.187 123.678 120.400 0.150 0.000 2.334 51 K HA 0.481 4.801 4.320 -0.000 0.000 0.265 51 K C -1.357 175.261 176.600 0.031 0.000 1.039 51 K CA -0.501 55.848 56.287 0.103 0.000 0.920 51 K CB 1.280 33.872 32.500 0.154 0.000 1.160 51 K HN 0.356 nan 8.250 nan 0.000 0.451 52 V N 3.353 123.300 119.914 0.055 0.000 2.370 52 V HA 0.766 4.886 4.120 -0.000 0.000 0.279 52 V C 0.371 176.502 176.094 0.061 0.000 1.029 52 V CA -0.255 62.089 62.300 0.072 0.000 0.870 52 V CB 0.976 32.901 31.823 0.171 0.000 0.984 52 V HN 1.010 nan 8.190 nan 0.000 0.451 53 G N 3.767 112.544 108.800 -0.038 0.000 2.347 53 G HA2 0.326 4.286 3.960 -0.000 0.000 0.303 53 G HA3 0.326 4.286 3.960 -0.000 0.000 0.303 53 G C -1.498 173.311 174.900 -0.151 0.000 1.481 53 G CA -1.102 43.952 45.100 -0.078 0.000 0.914 53 G HN 0.612 nan 8.290 nan 0.000 0.638 54 K N 1.342 121.632 120.400 -0.184 0.000 2.378 54 K HA 0.524 4.844 4.320 -0.000 0.000 0.288 54 K C -2.126 174.435 176.600 -0.064 0.000 1.057 54 K CA -1.500 54.696 56.287 -0.151 0.000 0.971 54 K CB 0.499 32.941 32.500 -0.096 0.000 0.975 54 K HN 0.209 nan 8.250 nan 0.000 0.475 55 P HA 0.159 nan 4.420 nan 0.000 0.265 55 P C -0.565 176.731 177.300 -0.008 0.000 1.193 55 P CA -0.068 63.019 63.100 -0.022 0.000 0.765 55 P CB 1.092 32.783 31.700 -0.015 0.000 0.823 56 G N 2.749 111.549 108.800 0.000 0.000 2.576 56 G HA2 0.533 4.493 3.960 -0.000 0.000 0.290 56 G HA3 0.533 4.493 3.960 -0.000 0.000 0.290 56 G C -3.226 171.682 174.900 0.012 0.000 1.442 56 G CA -0.917 44.187 45.100 0.007 0.000 0.792 56 G HN 0.311 nan 8.290 nan 0.000 0.491 57 P HA 0.263 nan 4.420 nan 0.000 0.278 57 P C -0.234 177.075 177.300 0.016 0.000 1.238 57 P CA -0.285 62.825 63.100 0.016 0.000 0.794 57 P CB 0.686 32.394 31.700 0.013 0.000 0.955 58 N N -0.378 118.335 118.700 0.021 0.000 2.721 58 N HA -0.154 4.585 4.740 -0.000 0.000 0.249 58 N C -0.525 174.995 175.510 0.017 0.000 1.072 58 N CA 1.005 54.067 53.050 0.019 0.000 0.710 58 N CB -1.206 37.289 38.487 0.013 0.000 0.993 58 N HN 0.590 nan 8.380 nan 0.000 0.547 59 K N 0.857 121.268 120.400 0.018 0.000 2.276 59 K HA 0.332 4.652 4.320 -0.000 0.000 0.283 59 K C -2.063 174.544 176.600 0.012 0.000 1.044 59 K CA -1.231 55.059 56.287 0.005 0.000 0.944 59 K CB 0.772 33.265 32.500 -0.012 0.000 1.012 59 K HN -0.032 nan 8.250 nan 0.000 0.472 60 P HA 0.099 nan 4.420 nan 0.000 0.273 60 P C -1.226 176.064 177.300 -0.017 0.000 1.250 60 P CA -0.385 62.721 63.100 0.010 0.000 0.793 60 P CB 0.780 32.478 31.700 -0.003 0.000 1.011 61 A N 0.783 123.620 122.820 0.028 0.000 2.556 61 A HA 0.751 5.071 4.320 -0.000 0.000 0.294 61 A C -1.106 176.506 177.584 0.047 0.000 1.091 61 A CA -0.682 51.352 52.037 -0.005 0.000 0.704 61 A CB 0.994 20.076 19.000 0.136 0.000 1.300 61 A HN 0.412 nan 8.150 nan 0.000 0.406 62 I N 0.702 121.242 120.570 -0.050 0.000 2.441 62 I HA 0.409 4.578 4.170 -0.000 0.000 0.295 62 I C -1.175 175.144 176.117 0.337 0.000 0.994 62 I CA -0.359 61.008 61.300 0.112 0.000 1.144 62 I CB 1.806 39.775 38.000 -0.052 0.000 1.314 62 I HN 0.669 nan 8.210 nan 0.000 0.445 63 F N 7.344 127.486 119.950 0.321 0.000 2.444 63 F HA 0.606 5.133 4.527 -0.000 0.000 0.342 63 F C -0.403 175.522 175.800 0.208 0.000 1.121 63 F CA -0.536 57.696 58.000 0.387 0.000 0.997 63 F CB 1.362 40.667 39.000 0.509 0.000 1.130 63 F HN 0.357 nan 8.300 nan 0.000 0.454 64 M N 6.556 126.032 119.600 -0.206 0.000 2.326 64 M HA 0.351 4.831 4.480 -0.000 0.000 0.306 64 M C -2.023 174.135 176.300 -0.235 0.000 1.054 64 M CA -0.516 54.683 55.300 -0.168 0.000 0.922 64 M CB 1.550 34.028 32.600 -0.202 0.000 1.632 64 M HN 0.712 nan 8.290 nan 0.000 0.436 65 D N 3.275 123.674 120.400 -0.001 0.000 2.433 65 D HA 0.676 5.316 4.640 -0.000 0.000 0.236 65 D C -1.363 174.995 176.300 0.096 0.000 1.026 65 D CA -0.482 53.592 54.000 0.124 0.000 0.884 65 D CB 1.786 42.863 40.800 0.462 0.000 1.384 65 D HN 0.603 nan 8.370 nan 0.000 0.477 66 c N -0.143 118.498 118.600 0.068 0.000 2.913 66 c HA 0.911 5.481 4.570 -0.000 0.000 0.322 66 c C 1.199 175.195 174.090 -0.157 0.000 1.292 66 c CA 0.042 56.356 56.329 -0.025 0.000 1.649 66 c CB 0.876 43.379 42.510 -0.012 0.000 2.139 66 c HN 1.133 nan 8.230 nan 0.000 0.475 67 G N 0.339 108.904 108.800 -0.392 0.000 2.176 67 G HA2 -0.273 3.686 3.960 -0.000 0.000 0.252 67 G HA3 -0.273 3.686 3.960 -0.000 0.000 0.252 67 G C 0.323 175.151 174.900 -0.120 0.000 1.024 67 G CA 0.430 45.147 45.100 -0.639 0.000 0.755 67 G HN 0.654 nan 8.290 nan 0.000 0.507 68 F N 0.362 120.144 119.950 -0.280 0.000 2.095 68 F HA 0.064 4.590 4.527 -0.000 0.000 0.298 68 F C 1.918 177.630 175.800 -0.147 0.000 1.104 68 F CA 1.924 59.780 58.000 -0.239 0.000 1.232 68 F CB -0.059 38.684 39.000 -0.427 0.000 0.987 68 F HN 0.455 nan 8.300 nan 0.000 0.475 69 H N -1.674 117.534 119.070 0.230 0.000 2.504 69 H HA 0.442 4.998 4.556 -0.000 0.000 0.322 69 H C 0.907 176.419 175.328 0.307 0.000 1.055 69 H CA -0.248 55.938 56.048 0.230 0.000 1.231 69 H CB 1.570 31.465 29.762 0.221 0.000 1.417 69 H HN 0.098 nan 8.280 nan 0.000 0.472 70 A N 3.943 127.039 122.820 0.461 0.000 1.908 70 A HA -0.206 4.114 4.320 -0.000 0.000 0.218 70 A C 2.171 180.147 177.584 0.653 0.000 1.181 70 A CA 1.582 53.981 52.037 0.604 0.000 0.627 70 A CB -0.299 19.066 19.000 0.609 0.000 0.818 70 A HN 0.862 nan 8.150 nan 0.000 0.445 71 R N 0.070 120.760 120.500 0.317 0.000 2.299 71 R HA 0.078 4.418 4.340 -0.000 0.000 0.197 71 R C -0.233 176.134 176.300 0.113 0.000 0.971 71 R CA 0.713 56.841 56.100 0.048 0.000 1.030 71 R CB -0.283 29.818 30.300 -0.332 0.000 0.932 71 R HN 0.466 nan 8.270 nan 0.000 0.477 72 E N 1.168 121.607 120.200 0.398 0.000 2.148 72 E HA -0.021 4.329 4.350 -0.000 0.000 0.308 72 E C -0.295 176.721 176.600 0.693 0.000 1.278 72 E CA -0.474 56.250 56.400 0.539 0.000 1.368 72 E CB 0.019 30.033 29.700 0.522 0.000 1.229 72 E HN 0.348 nan 8.360 nan 0.000 0.494 73 W N 0.590 122.016 121.300 0.210 0.000 2.374 73 W HA -0.130 4.530 4.660 -0.000 0.000 0.288 73 W C 1.776 178.484 176.519 0.314 0.000 1.218 73 W CA 0.055 57.437 57.345 0.061 0.000 1.245 73 W CB -0.411 28.764 29.460 -0.475 0.000 1.126 73 W HN 0.439 nan 8.180 nan 0.000 0.545 74 I N -0.001 120.915 120.570 0.578 0.000 2.614 74 I HA -0.231 3.938 4.170 -0.000 0.000 0.258 74 I C 2.614 179.032 176.117 0.502 0.000 1.189 74 I CA 1.671 63.321 61.300 0.585 0.000 1.462 74 I CB -0.840 37.426 38.000 0.444 0.000 1.092 74 I HN -0.127 nan 8.210 nan 0.000 0.442 75 S N 0.025 116.021 115.700 0.493 0.000 2.348 75 S HA -0.264 4.206 4.470 -0.000 0.000 0.221 75 S C 2.119 176.915 174.600 0.328 0.000 1.033 75 S CA 1.796 60.213 58.200 0.361 0.000 1.010 75 S CB -0.478 62.860 63.200 0.229 0.000 0.891 75 S HN 0.648 nan 8.310 nan 0.000 0.442 76 H N 1.528 120.711 119.070 0.189 0.000 2.352 76 H HA 0.111 4.667 4.556 -0.000 0.000 0.299 76 H C 2.451 177.869 175.328 0.149 0.000 1.097 76 H CA 1.432 57.526 56.048 0.078 0.000 1.311 76 H CB -0.978 28.692 29.762 -0.152 0.000 1.377 76 H HN 0.507 nan 8.280 nan 0.000 0.504 77 A N 0.519 123.588 122.820 0.415 0.000 1.940 77 A HA -0.197 4.123 4.320 -0.000 0.000 0.219 77 A C 2.211 179.990 177.584 0.325 0.000 1.176 77 A CA 1.605 53.844 52.037 0.337 0.000 0.631 77 A CB -1.009 18.232 19.000 0.402 0.000 0.814 77 A HN 0.429 nan 8.150 nan 0.000 0.446 78 F N 0.015 120.106 119.950 0.235 0.000 2.186 78 F HA -0.170 4.357 4.527 -0.000 0.000 0.299 78 F C 2.435 178.392 175.800 0.263 0.000 1.090 78 F CA 1.320 59.455 58.000 0.226 0.000 1.307 78 F CB -0.628 38.456 39.000 0.140 0.000 1.019 78 F HN 0.288 nan 8.300 nan 0.000 0.489 79 c N 0.505 119.170 118.600 0.107 0.000 2.413 79 c HA -0.203 4.367 4.570 -0.000 0.000 0.277 79 c C 2.742 176.889 174.090 0.094 0.000 1.265 79 c CA 1.460 57.813 56.329 0.040 0.000 1.752 79 c CB -1.203 41.372 42.510 0.109 0.000 1.998 79 c HN 0.563 nan 8.230 nan 0.000 0.489 80 Q N -1.239 118.587 119.800 0.043 0.000 2.079 80 Q HA -0.206 4.134 4.340 -0.000 0.000 0.200 80 Q C 2.257 178.414 176.000 0.262 0.000 0.974 80 Q CA 1.546 57.300 55.803 -0.082 0.000 0.840 80 Q CB -0.304 28.136 28.738 -0.496 0.000 0.898 80 Q HN 0.831 nan 8.270 nan 0.000 0.430 81 W N 0.654 121.976 121.300 0.037 0.000 2.358 81 W HA -0.228 4.432 4.660 -0.000 0.000 0.303 81 W C 1.786 178.199 176.519 -0.177 0.000 1.208 81 W CA 1.160 58.486 57.345 -0.032 0.000 1.274 81 W CB -0.395 29.026 29.460 -0.064 0.000 1.138 81 W HN 0.167 nan 8.180 nan 0.000 0.515 82 F N 1.046 120.855 119.950 -0.236 0.000 2.134 82 F HA -0.258 4.269 4.527 -0.000 0.000 0.299 82 F C 2.194 177.887 175.800 -0.179 0.000 1.097 82 F CA 2.534 60.348 58.000 -0.309 0.000 1.264 82 F CB -0.797 37.906 39.000 -0.495 0.000 1.001 82 F HN -0.313 nan 8.300 nan 0.000 0.479 83 V N 1.120 121.071 119.914 0.062 0.000 2.295 83 V HA -0.314 3.806 4.120 -0.000 0.000 0.246 83 V C 2.590 178.614 176.094 -0.116 0.000 1.049 83 V CA 2.355 64.684 62.300 0.049 0.000 1.024 83 V CB -0.832 31.202 31.823 0.353 0.000 0.648 83 V HN 0.356 nan 8.190 nan 0.000 0.447 84 R N -0.157 120.269 120.500 -0.122 0.000 2.081 84 R HA -0.161 4.179 4.340 -0.000 0.000 0.235 84 R C 2.332 178.382 176.300 -0.416 0.000 1.131 84 R CA 1.475 57.387 56.100 -0.313 0.000 0.960 84 R CB -0.166 29.690 30.300 -0.739 0.000 0.856 84 R HN 0.471 nan 8.270 nan 0.000 0.436 85 E N 0.519 120.409 120.200 -0.517 0.000 2.085 85 E HA -0.196 4.154 4.350 -0.000 0.000 0.194 85 E C 1.864 178.262 176.600 -0.337 0.000 0.994 85 E CA 1.432 57.578 56.400 -0.424 0.000 0.801 85 E CB -0.313 29.167 29.700 -0.366 0.000 0.743 85 E HN 0.480 nan 8.360 nan 0.000 0.453 86 A N 1.206 123.754 122.820 -0.453 0.000 1.858 86 A HA -0.153 4.167 4.320 -0.000 0.000 0.216 86 A C 2.557 180.068 177.584 -0.121 0.000 1.190 86 A CA 2.178 54.014 52.037 -0.336 0.000 0.617 86 A CB -0.862 17.850 19.000 -0.479 0.000 0.827 86 A HN 0.213 nan 8.150 nan 0.000 0.443 87 V N -2.382 117.453 119.914 -0.132 0.000 2.667 87 V HA -0.046 4.074 4.120 -0.000 0.000 0.252 87 V C 2.016 178.114 176.094 0.006 0.000 1.065 87 V CA 1.690 63.959 62.300 -0.052 0.000 1.083 87 V CB -0.751 31.024 31.823 -0.079 0.000 0.692 87 V HN 0.435 nan 8.190 nan 0.000 0.468 88 L N 1.098 122.284 121.223 -0.061 0.000 2.477 88 L HA 0.077 4.417 4.340 -0.000 0.000 0.220 88 L C 2.509 179.384 176.870 0.009 0.000 1.106 88 L CA 1.326 56.134 54.840 -0.052 0.000 0.851 88 L CB -0.335 41.617 42.059 -0.178 0.000 0.994 88 L HN 0.602 nan 8.230 nan 0.000 0.462 89 T N -4.702 109.872 114.554 0.034 0.000 3.022 89 T HA -0.030 4.320 4.350 -0.000 0.000 0.250 89 T C 0.557 175.369 174.700 0.187 0.000 1.060 89 T CA -0.243 61.914 62.100 0.095 0.000 1.013 89 T CB -0.310 68.556 68.868 -0.003 0.000 0.982 89 T HN 0.073 nan 8.240 nan 0.000 0.508 90 Y N 2.731 123.068 120.300 0.060 0.000 2.632 90 Y HA 0.380 4.930 4.550 -0.000 0.000 0.329 90 Y C 1.440 177.322 175.900 -0.031 0.000 1.174 90 Y CA 0.767 58.875 58.100 0.014 0.000 1.469 90 Y CB -0.174 38.284 38.460 -0.003 0.000 1.242 90 Y HN 0.427 nan 8.280 nan 0.000 0.540 91 G N 3.776 112.081 108.800 -0.825 0.000 2.195 91 G HA2 -0.366 3.594 3.960 -0.000 0.000 0.246 91 G HA3 -0.366 3.594 3.960 -0.000 0.000 0.246 91 G C 0.397 174.929 174.900 -0.613 0.000 0.984 91 G CA 0.633 45.269 45.100 -0.774 0.000 0.633 91 G HN 0.710 nan 8.290 nan 0.000 0.525 92 Y N -0.003 120.171 120.300 -0.211 0.000 2.609 92 Y HA 0.438 4.987 4.550 -0.000 0.000 0.281 92 Y C 1.412 177.237 175.900 -0.126 0.000 1.132 92 Y CA 0.569 58.587 58.100 -0.137 0.000 1.264 92 Y CB 0.612 39.013 38.460 -0.098 0.000 1.325 92 Y HN 0.244 nan 8.280 nan 0.000 0.514 93 E N 0.859 121.076 120.200 0.027 0.000 2.179 93 E HA 0.159 4.509 4.350 -0.000 0.000 0.275 93 E C 0.655 177.189 176.600 -0.109 0.000 0.945 93 E CA 0.364 56.751 56.400 -0.023 0.000 0.792 93 E CB 1.896 31.596 29.700 0.000 0.000 1.125 93 E HN 0.269 nan 8.360 nan 0.000 0.397 94 S N 4.402 120.019 115.700 -0.138 0.000 2.356 94 S HA -0.199 4.271 4.470 -0.000 0.000 0.223 94 S C 1.574 175.981 174.600 -0.322 0.000 1.032 94 S CA 1.040 59.098 58.200 -0.237 0.000 1.005 94 S CB -0.448 62.578 63.200 -0.290 0.000 0.867 94 S HN 0.633 nan 8.310 nan 0.000 0.449 95 H N 0.496 119.387 119.070 -0.298 0.000 2.293 95 H HA 0.021 4.577 4.556 -0.000 0.000 0.300 95 H C 2.251 176.961 175.328 -1.031 0.000 1.082 95 H CA 1.945 57.618 56.048 -0.625 0.000 1.308 95 H CB -0.513 28.895 29.762 -0.589 0.000 1.375 95 H HN 0.458 nan 8.280 nan 0.000 0.495 96 M N 0.818 120.111 119.600 -0.512 0.000 2.213 96 M HA -0.113 4.367 4.480 -0.000 0.000 0.263 96 M C 2.049 178.372 176.300 0.038 0.000 1.062 96 M CA 1.426 56.578 55.300 -0.246 0.000 1.105 96 M CB -0.416 32.170 32.600 -0.023 0.000 1.385 96 M HN 0.045 nan 8.290 nan 0.000 0.417 97 T N -0.098 114.422 114.554 -0.057 0.000 2.737 97 T HA -0.175 4.175 4.350 -0.000 0.000 0.265 97 T C 1.684 176.446 174.700 0.103 0.000 1.038 97 T CA 1.728 63.807 62.100 -0.035 0.000 1.144 97 T CB -0.301 68.387 68.868 -0.299 0.000 0.866 97 T HN 0.596 nan 8.240 nan 0.000 0.434 98 E N 0.438 120.637 120.200 -0.002 0.000 2.077 98 E HA -0.119 4.231 4.350 -0.000 0.000 0.193 98 E C 1.877 178.652 176.600 0.291 0.000 0.989 98 E CA 1.021 57.476 56.400 0.092 0.000 0.800 98 E CB -0.269 29.450 29.700 0.032 0.000 0.746 98 E HN 0.618 nan 8.360 nan 0.000 0.452 99 F N 0.699 120.745 119.950 0.161 0.000 2.043 99 F HA -0.266 4.261 4.527 -0.000 0.000 0.297 99 F C 2.370 178.256 175.800 0.144 0.000 1.121 99 F CA 0.638 58.746 58.000 0.180 0.000 1.199 99 F CB -0.201 39.001 39.000 0.335 0.000 0.968 99 F HN 0.102 nan 8.300 nan 0.000 0.478 100 L N -0.462 121.015 121.223 0.423 0.000 2.313 100 L HA -0.142 4.197 4.340 -0.000 0.000 0.214 100 L C 1.855 178.802 176.870 0.129 0.000 1.119 100 L CA 0.358 55.334 54.840 0.227 0.000 0.809 100 L CB -0.632 41.487 42.059 0.099 0.000 0.933 100 L HN 0.159 nan 8.230 nan 0.000 0.449 101 N N 0.483 119.311 118.700 0.214 0.000 2.135 101 N HA -0.159 4.581 4.740 -0.000 0.000 0.186 101 N C 1.854 177.412 175.510 0.080 0.000 1.027 101 N CA 1.106 54.244 53.050 0.147 0.000 0.849 101 N CB -0.007 38.575 38.487 0.159 0.000 1.002 101 N HN 0.112 nan 8.380 nan 0.000 0.425 102 K N 0.495 120.947 120.400 0.087 0.000 2.098 102 K HA 0.080 4.400 4.320 -0.000 0.000 0.203 102 K C 0.135 176.735 176.600 -0.000 0.000 1.051 102 K CA 0.612 56.925 56.287 0.043 0.000 0.957 102 K CB -0.076 32.455 32.500 0.052 0.000 0.738 102 K HN 0.201 nan 8.250 nan 0.000 0.447 103 L N -1.926 119.283 121.223 -0.023 0.000 2.283 103 L HA 0.644 4.984 4.340 -0.000 0.000 0.259 103 L C -1.047 175.733 176.870 -0.150 0.000 1.027 103 L CA -1.034 53.738 54.840 -0.114 0.000 0.828 103 L CB 1.261 43.191 42.059 -0.215 0.000 1.380 103 L HN -0.262 nan 8.230 nan 0.000 0.425 104 D N 0.359 120.628 120.400 -0.217 0.000 2.181 104 D HA 0.457 5.096 4.640 -0.000 0.000 0.248 104 D C -1.236 174.851 176.300 -0.355 0.000 1.020 104 D CA 0.295 54.145 54.000 -0.249 0.000 0.891 104 D CB 1.743 42.335 40.800 -0.347 0.000 1.187 104 D HN 0.395 nan 8.370 nan 0.000 0.443 105 F N 1.326 121.220 119.950 -0.094 0.000 2.385 105 F HA 0.244 4.770 4.527 -0.000 0.000 0.360 105 F C 0.121 175.852 175.800 -0.116 0.000 1.122 105 F CA -0.778 57.205 58.000 -0.027 0.000 1.090 105 F CB 0.739 39.847 39.000 0.181 0.000 1.150 105 F HN 0.188 nan 8.300 nan 0.000 0.472 106 Y N 3.412 123.825 120.300 0.188 0.000 2.452 106 Y HA 0.414 4.964 4.550 -0.000 0.000 0.348 106 Y C -0.183 175.555 175.900 -0.271 0.000 0.985 106 Y CA -0.763 57.342 58.100 0.008 0.000 1.214 106 Y CB 0.780 39.314 38.460 0.122 0.000 1.136 106 Y HN 0.157 nan 8.280 nan 0.000 0.523 107 V N 6.475 126.392 119.914 0.004 0.000 2.357 107 V HA 0.220 4.339 4.120 -0.000 0.000 0.284 107 V C -0.297 175.764 176.094 -0.056 0.000 1.018 107 V CA -0.851 61.406 62.300 -0.072 0.000 0.841 107 V CB 1.595 33.468 31.823 0.083 0.000 0.991 107 V HN 0.618 nan 8.190 nan 0.000 0.437 108 L N 8.263 129.402 121.223 -0.139 0.000 2.283 108 L HA 0.416 4.756 4.340 -0.000 0.000 0.281 108 L C -1.614 175.308 176.870 0.086 0.000 1.033 108 L CA -1.861 52.983 54.840 0.007 0.000 0.848 108 L CB 2.314 44.396 42.059 0.037 0.000 1.226 108 L HN 0.429 nan 8.230 nan 0.000 0.429 109 P HA -0.084 nan 4.420 nan 0.000 0.215 109 P C -0.419 176.945 177.300 0.106 0.000 1.157 109 P CA 0.882 64.101 63.100 0.198 0.000 0.863 109 P CB 0.281 32.196 31.700 0.358 0.000 0.787 110 V N -0.145 119.848 119.914 0.132 0.000 2.524 110 V HA 0.146 4.266 4.120 -0.000 0.000 0.297 110 V C 0.753 176.804 176.094 -0.071 0.000 1.035 110 V CA -0.463 61.815 62.300 -0.038 0.000 0.867 110 V CB 1.800 33.602 31.823 -0.034 0.000 1.004 110 V HN -0.138 nan 8.190 nan 0.000 0.426 111 L N 3.936 125.105 121.223 -0.090 0.000 2.084 111 L HA 0.315 4.655 4.340 -0.000 0.000 0.202 111 L C 1.364 178.137 176.870 -0.162 0.000 1.074 111 L CA 1.719 56.486 54.840 -0.121 0.000 0.757 111 L CB -0.174 41.761 42.059 -0.208 0.000 0.918 111 L HN 0.712 nan 8.230 nan 0.000 0.444 112 N N 0.396 119.022 118.700 -0.123 0.000 3.188 112 N HA 0.101 4.841 4.740 -0.000 0.000 0.279 112 N C 0.981 176.495 175.510 0.006 0.000 1.213 112 N CA 0.184 53.212 53.050 -0.037 0.000 1.138 112 N CB -0.389 38.134 38.487 0.060 0.000 1.417 112 N HN 0.413 nan 8.380 nan 0.000 0.526 113 I N -0.014 120.457 120.570 -0.164 0.000 2.252 113 I HA -0.224 3.946 4.170 -0.000 0.000 0.245 113 I C 1.229 177.276 176.117 -0.116 0.000 1.102 113 I CA 0.817 61.907 61.300 -0.349 0.000 1.385 113 I CB 0.045 37.559 38.000 -0.810 0.000 1.064 113 I HN 0.262 nan 8.210 nan 0.000 0.414 114 D N 1.057 121.438 120.400 -0.031 0.000 2.117 114 D HA -0.145 4.495 4.640 -0.000 0.000 0.197 114 D C 2.224 178.623 176.300 0.165 0.000 0.987 114 D CA 1.638 55.675 54.000 0.062 0.000 0.829 114 D CB -0.660 40.191 40.800 0.085 0.000 0.961 114 D HN 0.390 nan 8.370 nan 0.000 0.460 115 G N -0.416 108.534 108.800 0.251 0.000 2.418 115 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.217 115 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.217 115 G C 1.596 176.812 174.900 0.526 0.000 1.158 115 G CA 0.542 45.914 45.100 0.454 0.000 0.771 115 G HN 0.248 nan 8.290 nan 0.000 0.545 116 Y N 1.376 121.871 120.300 0.324 0.000 2.145 116 Y HA -0.056 4.493 4.550 -0.000 0.000 0.286 116 Y C 2.608 178.739 175.900 0.386 0.000 1.145 116 Y CA 1.075 59.392 58.100 0.361 0.000 1.148 116 Y CB -0.286 38.326 38.460 0.253 0.000 0.981 116 Y HN 0.184 nan 8.280 nan 0.000 0.507 117 I N -1.219 119.488 120.570 0.229 0.000 2.264 117 I HA -0.368 3.802 4.170 -0.000 0.000 0.248 117 I C 2.017 178.263 176.117 0.216 0.000 1.111 117 I CA 1.700 63.090 61.300 0.149 0.000 1.382 117 I CB -0.565 37.522 38.000 0.146 0.000 1.060 117 I HN 0.215 nan 8.210 nan 0.000 0.418 118 Y N 1.728 122.092 120.300 0.107 0.000 2.293 118 Y HA -0.248 4.302 4.550 -0.000 0.000 0.291 118 Y C 2.871 178.842 175.900 0.119 0.000 1.137 118 Y CA 1.864 59.982 58.100 0.030 0.000 1.202 118 Y CB -0.364 37.991 38.460 -0.176 0.000 0.990 118 Y HN 0.294 nan 8.280 nan 0.000 0.537 119 T N -4.296 110.451 114.554 0.322 0.000 3.055 119 T HA -0.166 4.184 4.350 -0.000 0.000 0.265 119 T C 1.488 176.320 174.700 0.219 0.000 1.111 119 T CA 0.945 63.220 62.100 0.292 0.000 1.118 119 T CB -0.625 68.544 68.868 0.501 0.000 0.909 119 T HN 0.416 nan 8.240 nan 0.000 0.501 120 W N 2.174 123.512 121.300 0.062 0.000 2.576 120 W HA 0.149 4.809 4.660 -0.000 0.000 0.275 120 W C 2.865 179.366 176.519 -0.029 0.000 1.241 120 W CA 1.086 58.447 57.345 0.027 0.000 1.328 120 W CB -0.148 29.220 29.460 -0.153 0.000 1.092 120 W HN 0.436 nan 8.180 nan 0.000 0.586 121 T N -3.627 110.992 114.554 0.108 0.000 3.039 121 T HA 0.148 4.498 4.350 -0.000 0.000 0.250 121 T C 1.559 176.167 174.700 -0.154 0.000 1.052 121 T CA 0.697 62.792 62.100 -0.010 0.000 1.125 121 T CB 0.182 69.033 68.868 -0.028 0.000 0.908 121 T HN -0.197 nan 8.240 nan 0.000 0.473 122 K N 0.523 120.719 120.400 -0.340 0.000 2.641 122 K HA 0.288 4.608 4.320 -0.000 0.000 0.222 122 K C -0.092 176.325 176.600 -0.306 0.000 1.474 122 K CA -0.036 55.983 56.287 -0.447 0.000 0.873 122 K CB -0.210 31.708 32.500 -0.969 0.000 1.817 122 K HN 0.167 nan 8.250 nan 0.000 0.419 123 N N 1.956 120.454 118.700 -0.337 0.000 2.564 123 N HA 0.096 4.836 4.740 -0.000 0.000 0.248 123 N C 0.473 176.020 175.510 0.062 0.000 0.986 123 N CA 0.046 53.078 53.050 -0.030 0.000 0.921 123 N CB 1.449 40.058 38.487 0.203 0.000 1.136 123 N HN -0.027 nan 8.380 nan 0.000 0.509 124 R N 3.257 123.732 120.500 -0.042 0.000 2.200 124 R HA 0.075 4.415 4.340 -0.000 0.000 0.234 124 R C 0.944 177.178 176.300 -0.111 0.000 1.127 124 R CA 1.595 57.605 56.100 -0.150 0.000 0.989 124 R CB 0.012 30.135 30.300 -0.294 0.000 0.869 124 R HN 0.533 nan 8.270 nan 0.000 0.459 125 M N -0.530 119.070 119.600 0.000 0.000 2.493 125 M HA 0.085 4.565 4.480 -0.000 0.000 0.244 125 M C -0.346 175.988 176.300 0.056 0.000 1.182 125 M CA -0.395 54.891 55.300 -0.023 0.000 0.981 125 M CB -0.654 31.947 32.600 0.001 0.000 1.551 125 M HN 0.185 nan 8.290 nan 0.000 0.476 126 W N 1.889 123.208 121.300 0.032 0.000 2.181 126 W HA 0.015 4.675 4.660 -0.000 0.000 0.335 126 W C 1.036 177.590 176.519 0.059 0.000 1.310 126 W CA 0.605 58.011 57.345 0.102 0.000 1.226 126 W CB 0.836 30.461 29.460 0.275 0.000 1.155 126 W HN 0.327 nan 8.180 nan 0.000 0.565 127 R N 2.789 122.874 120.500 -0.692 0.000 2.215 127 R HA 0.100 4.440 4.340 -0.000 0.000 0.190 127 R C 0.511 176.659 176.300 -0.252 0.000 0.968 127 R CA 0.145 56.012 56.100 -0.387 0.000 1.122 127 R CB 0.174 30.204 30.300 -0.450 0.000 1.151 127 R HN 0.313 nan 8.270 nan 0.000 0.582 128 K N 0.980 121.012 120.400 -0.613 0.000 2.273 128 K HA 0.114 4.434 4.320 -0.000 0.000 0.240 128 K C 0.338 177.082 176.600 0.240 0.000 1.056 128 K CA 0.223 56.436 56.287 -0.124 0.000 0.910 128 K CB 0.507 32.901 32.500 -0.175 0.000 1.196 128 K HN 0.197 nan 8.250 nan 0.000 0.509 129 T N -0.940 113.748 114.554 0.224 0.000 2.652 129 T HA 0.128 4.478 4.350 -0.000 0.000 0.319 129 T C 0.799 175.677 174.700 0.297 0.000 1.029 129 T CA -0.341 61.892 62.100 0.222 0.000 0.990 129 T CB 0.442 69.352 68.868 0.069 0.000 1.098 129 T HN 0.358 nan 8.240 nan 0.000 0.520 130 R N 0.394 120.939 120.500 0.074 0.000 2.613 130 R HA 0.260 4.600 4.340 -0.000 0.000 0.361 130 R C 0.600 176.681 176.300 -0.365 0.000 1.072 130 R CA -0.212 55.828 56.100 -0.100 0.000 1.089 130 R CB -0.160 30.045 30.300 -0.157 0.000 1.343 130 R HN 0.853 nan 8.270 nan 0.000 0.571 131 S N 0.287 115.643 115.700 -0.573 0.000 2.603 131 S HA 0.249 4.719 4.470 -0.000 0.000 0.268 131 S C 0.645 174.792 174.600 -0.755 0.000 1.317 131 S CA -0.473 56.890 58.200 -1.396 0.000 1.012 131 S CB 1.296 63.941 63.200 -0.925 0.000 0.926 131 S HN 0.235 nan 8.310 nan 0.000 0.539 132 T N 0.699 114.809 114.554 -0.740 0.000 2.904 132 T HA 0.422 4.772 4.350 -0.000 0.000 0.290 132 T C -0.440 174.188 174.700 -0.120 0.000 1.018 132 T CA -0.944 61.015 62.100 -0.235 0.000 1.075 132 T CB 0.128 68.975 68.868 -0.035 0.000 0.986 132 T HN 0.648 nan 8.240 nan 0.000 0.523 133 N N 0.832 119.495 118.700 -0.061 0.000 2.342 133 N HA 0.484 5.224 4.740 -0.000 0.000 0.293 133 N C -0.463 175.039 175.510 -0.013 0.000 1.026 133 N CA -0.551 52.484 53.050 -0.024 0.000 0.857 133 N CB 1.912 40.355 38.487 -0.074 0.000 1.256 133 N HN 0.977 nan 8.380 nan 0.000 0.484 134 A N 0.757 123.585 122.820 0.013 0.000 2.545 134 A HA 0.423 4.743 4.320 -0.000 0.000 0.253 134 A C 1.321 178.905 177.584 -0.000 0.000 1.074 134 A CA 0.864 52.910 52.037 0.015 0.000 0.760 134 A CB -0.781 18.237 19.000 0.029 0.000 1.005 134 A HN 0.971 nan 8.150 nan 0.000 0.506 135 G N 1.375 110.174 108.800 -0.002 0.000 2.143 135 G HA2 -0.061 3.899 3.960 -0.000 0.000 0.249 135 G HA3 -0.061 3.899 3.960 -0.000 0.000 0.249 135 G C 0.348 175.236 174.900 -0.020 0.000 0.981 135 G CA 0.821 45.916 45.100 -0.007 0.000 0.665 135 G HN 1.955 nan 8.290 nan 0.000 0.528 136 T N -1.631 112.905 114.554 -0.029 0.000 2.894 136 T HA 0.595 4.945 4.350 -0.000 0.000 0.309 136 T C 1.460 176.139 174.700 -0.034 0.000 1.208 136 T CA 1.105 63.181 62.100 -0.040 0.000 1.016 136 T CB 1.177 70.002 68.868 -0.072 0.000 1.192 136 T HN 0.824 nan 8.240 nan 0.000 0.491 137 T N -0.229 114.309 114.554 -0.026 0.000 3.088 137 T HA 0.142 4.492 4.350 -0.000 0.000 0.259 137 T C 1.075 175.764 174.700 -0.018 0.000 1.122 137 T CA 0.098 62.188 62.100 -0.017 0.000 1.095 137 T CB -0.760 68.104 68.868 -0.007 0.000 0.930 137 T HN 0.574 nan 8.240 nan 0.000 0.508 138 c N 2.867 121.448 118.600 -0.031 0.000 2.637 138 c HA 0.470 5.040 4.570 -0.000 0.000 0.418 138 c C 0.598 174.677 174.090 -0.017 0.000 1.319 138 c CA -1.133 55.185 56.329 -0.019 0.000 1.949 138 c CB -0.958 41.514 42.510 -0.063 0.000 2.639 138 c HN 0.477 nan 8.230 nan 0.000 0.594 139 I N 2.942 123.549 120.570 0.061 0.000 2.460 139 I HA 0.666 4.836 4.170 -0.000 0.000 0.298 139 I C 0.614 176.851 176.117 0.199 0.000 0.989 139 I CA 0.680 62.017 61.300 0.062 0.000 1.173 139 I CB 0.707 38.693 38.000 -0.025 0.000 1.338 139 I HN 1.013 nan 8.210 nan 0.000 0.456 140 G N 4.107 112.974 108.800 0.112 0.000 2.697 140 G HA2 -0.062 3.898 3.960 -0.000 0.000 0.686 140 G HA3 -0.062 3.898 3.960 -0.000 0.000 0.686 140 G C -0.732 174.289 174.900 0.203 0.000 1.179 140 G CA -0.955 44.255 45.100 0.183 0.000 0.765 140 G HN 0.640 nan 8.290 nan 0.000 0.649 141 T N 1.194 115.849 114.554 0.168 0.000 2.887 141 T HA 0.532 4.882 4.350 -0.000 0.000 0.288 141 T C -0.485 174.281 174.700 0.110 0.000 1.021 141 T CA -0.401 61.804 62.100 0.176 0.000 1.000 141 T CB 1.852 70.747 68.868 0.045 0.000 1.034 141 T HN 0.728 nan 8.240 nan 0.000 0.467 142 D N 3.395 123.863 120.400 0.113 0.000 2.338 142 D HA 0.151 4.791 4.640 -0.000 0.000 0.255 142 D C -1.137 175.296 176.300 0.222 0.000 1.237 142 D CA -2.157 51.950 54.000 0.178 0.000 0.883 142 D CB 1.309 42.215 40.800 0.176 0.000 1.087 142 D HN 0.098 nan 8.370 nan 0.000 0.485 143 P HA -0.144 nan 4.420 nan 0.000 0.218 143 P C 0.748 178.358 177.300 0.516 0.000 1.148 143 P CA 0.733 63.955 63.100 0.203 0.000 0.822 143 P CB 0.359 32.054 31.700 -0.008 0.000 0.784 144 N N -0.423 118.647 118.700 0.616 0.000 2.362 144 N HA 0.003 4.742 4.740 -0.000 0.000 0.204 144 N C 0.878 176.656 175.510 0.447 0.000 1.166 144 N CA 0.119 53.535 53.050 0.611 0.000 0.831 144 N CB -0.234 38.533 38.487 0.466 0.000 1.008 144 N HN -0.096 nan 8.380 nan 0.000 0.472 145 R N -0.911 119.820 120.500 0.384 0.000 2.535 145 R HA 0.219 4.559 4.340 -0.000 0.000 0.323 145 R C 0.374 176.888 176.300 0.356 0.000 0.979 145 R CA -0.083 56.193 56.100 0.293 0.000 1.120 145 R CB -0.300 30.096 30.300 0.160 0.000 1.306 145 R HN 0.266 nan 8.270 nan 0.000 0.540 146 N N 0.086 118.976 118.700 0.317 0.000 2.205 146 N HA 0.110 4.850 4.740 -0.000 0.000 0.201 146 N C -0.633 174.747 175.510 -0.217 0.000 1.128 146 N CA -0.039 53.060 53.050 0.082 0.000 0.867 146 N CB 0.446 38.852 38.487 -0.135 0.000 0.996 146 N HN -0.103 nan 8.380 nan 0.000 0.503 147 F N 0.723 120.703 119.950 0.050 0.000 2.378 147 F HA 0.176 4.703 4.527 -0.000 0.000 0.325 147 F C 0.965 176.744 175.800 -0.035 0.000 1.097 147 F CA -0.832 57.090 58.000 -0.130 0.000 1.079 147 F CB 0.771 39.717 39.000 -0.089 0.000 1.240 147 F HN -0.137 nan 8.300 nan 0.000 0.519 148 D N 1.963 122.380 120.400 0.029 0.000 2.801 148 D HA 0.349 4.989 4.640 -0.000 0.000 0.232 148 D C -0.840 175.638 176.300 0.296 0.000 1.128 148 D CA 0.214 54.284 54.000 0.118 0.000 1.003 148 D CB -0.428 40.411 40.800 0.066 0.000 1.110 148 D HN 0.523 nan 8.370 nan 0.000 0.477 149 A N 0.840 123.794 122.820 0.224 0.000 2.545 149 A HA 0.592 4.912 4.320 -0.000 0.000 0.300 149 A C 1.029 178.340 177.584 -0.456 0.000 1.252 149 A CA -0.339 51.669 52.037 -0.049 0.000 0.753 149 A CB 0.611 19.740 19.000 0.214 0.000 1.144 149 A HN 0.403 nan 8.150 nan 0.000 0.457 150 G N 1.130 109.529 108.800 -0.670 0.000 2.390 150 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.299 150 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.299 150 G C 0.236 175.081 174.900 -0.092 0.000 1.002 150 G CA 0.638 45.462 45.100 -0.460 0.000 0.979 150 G HN 1.589 nan 8.290 nan 0.000 0.513 151 W N -0.911 120.304 121.300 -0.141 0.000 2.443 151 W HA 0.289 4.949 4.660 -0.000 0.000 0.335 151 W C 1.282 177.772 176.519 -0.048 0.000 1.382 151 W CA 0.503 57.807 57.345 -0.067 0.000 1.305 151 W CB -0.203 29.220 29.460 -0.061 0.000 1.283 151 W HN 0.957 nan 8.180 nan 0.000 0.567 152 c N 4.739 122.913 118.600 -0.711 0.000 4.326 152 c HA -0.320 4.250 4.570 -0.000 0.000 0.284 152 c C 2.168 176.031 174.090 -0.378 0.000 1.419 152 c CA 2.113 57.987 56.329 -0.757 0.000 1.920 152 c CB -2.534 39.137 42.510 -1.397 0.000 1.306 152 c HN 0.933 nan 8.230 nan 0.000 0.786 153 T N -3.961 110.468 114.554 -0.209 0.000 3.043 153 T HA 0.287 4.636 4.350 -0.000 0.000 0.263 153 T C 0.596 175.251 174.700 -0.073 0.000 1.094 153 T CA 1.546 63.579 62.100 -0.111 0.000 1.127 153 T CB 0.326 69.168 68.868 -0.044 0.000 0.905 153 T HN 0.990 nan 8.240 nan 0.000 0.490 154 T N -1.088 113.427 114.554 -0.064 0.000 2.957 154 T HA 0.473 4.823 4.350 -0.000 0.000 0.336 154 T C 0.447 175.131 174.700 -0.026 0.000 1.462 154 T CA 0.366 62.441 62.100 -0.042 0.000 1.073 154 T CB 0.893 69.742 68.868 -0.032 0.000 1.319 154 T HN 0.895 nan 8.240 nan 0.000 0.485 155 G N 1.381 110.165 108.800 -0.026 0.000 2.179 155 G HA2 0.196 4.156 3.960 -0.000 0.000 0.257 155 G HA3 0.196 4.156 3.960 -0.000 0.000 0.257 155 G C 0.195 175.087 174.900 -0.014 0.000 1.010 155 G CA 0.391 45.486 45.100 -0.009 0.000 0.736 155 G HN 1.495 nan 8.290 nan 0.000 0.513 156 A N -1.253 121.537 122.820 -0.050 0.000 2.539 156 A HA 0.919 5.239 4.320 -0.000 0.000 0.296 156 A C -0.084 177.458 177.584 -0.071 0.000 1.073 156 A CA 0.541 52.542 52.037 -0.060 0.000 0.700 156 A CB 1.700 20.632 19.000 -0.114 0.000 1.296 156 A HN 1.588 nan 8.150 nan 0.000 0.405 157 S N -0.524 115.159 115.700 -0.028 0.000 2.549 157 S HA 0.522 4.992 4.470 -0.000 0.000 0.297 157 S C 1.053 175.699 174.600 0.075 0.000 1.115 157 S CA 0.308 58.515 58.200 0.012 0.000 1.059 157 S CB 0.973 64.198 63.200 0.040 0.000 1.046 157 S HN 1.357 nan 8.310 nan 0.000 0.506 158 T N 0.046 114.639 114.554 0.064 0.000 3.107 158 T HA 0.173 4.523 4.350 -0.000 0.000 0.249 158 T C 0.153 174.977 174.700 0.207 0.000 1.096 158 T CA -0.160 62.026 62.100 0.142 0.000 1.012 158 T CB -0.183 68.704 68.868 0.031 0.000 0.977 158 T HN 0.504 nan 8.240 nan 0.000 0.527 159 D N 2.267 122.731 120.400 0.106 0.000 2.317 159 D HA 0.272 4.912 4.640 -0.000 0.000 0.234 159 D C -1.912 174.199 176.300 -0.315 0.000 1.112 159 D CA -2.489 51.466 54.000 -0.074 0.000 0.840 159 D CB 2.171 42.939 40.800 -0.053 0.000 1.078 159 D HN -0.045 nan 8.370 nan 0.000 0.486 160 P HA -0.048 nan 4.420 nan 0.000 0.221 160 P C 1.067 178.104 177.300 -0.439 0.000 1.145 160 P CA 0.663 63.077 63.100 -1.143 0.000 0.795 160 P CB 0.243 31.459 31.700 -0.807 0.000 0.775 161 c N -1.607 116.847 118.600 -0.243 0.000 2.539 161 c HA 0.102 4.672 4.570 -0.000 0.000 0.268 161 c C 0.845 174.889 174.090 -0.077 0.000 1.395 161 c CA -0.086 56.173 56.329 -0.115 0.000 1.757 161 c CB -1.392 41.071 42.510 -0.079 0.000 1.851 161 c HN 0.208 nan 8.230 nan 0.000 0.545 162 D N 0.848 121.206 120.400 -0.070 0.000 2.283 162 D HA 0.115 4.755 4.640 -0.000 0.000 0.248 162 D C 1.046 177.326 176.300 -0.034 0.000 1.072 162 D CA -0.241 53.736 54.000 -0.039 0.000 0.929 162 D CB 0.500 41.292 40.800 -0.013 0.000 1.182 162 D HN 0.173 nan 8.370 nan 0.000 0.433 163 E N -0.128 120.027 120.200 -0.075 0.000 2.268 163 E HA -0.084 4.266 4.350 -0.000 0.000 0.195 163 E C 1.032 177.594 176.600 -0.063 0.000 0.995 163 E CA 0.947 57.271 56.400 -0.128 0.000 0.836 163 E CB -0.008 29.598 29.700 -0.156 0.000 0.763 163 E HN 0.524 nan 8.360 nan 0.000 0.491 164 T N -2.091 112.460 114.554 -0.006 0.000 3.214 164 T HA 0.038 4.388 4.350 -0.000 0.000 0.264 164 T C 0.308 175.059 174.700 0.084 0.000 1.012 164 T CA -0.670 61.450 62.100 0.034 0.000 0.901 164 T CB -0.655 68.217 68.868 0.007 0.000 1.070 164 T HN -0.055 nan 8.240 nan 0.000 0.561 165 Y N 2.466 122.752 120.300 -0.024 0.000 2.805 165 Y HA 0.145 4.695 4.550 -0.000 0.000 0.331 165 Y C 1.585 177.509 175.900 0.039 0.000 1.241 165 Y CA -1.389 56.706 58.100 -0.009 0.000 1.546 165 Y CB 0.227 38.681 38.460 -0.008 0.000 1.248 165 Y HN 0.533 nan 8.280 nan 0.000 0.559 166 c N 4.194 122.554 118.600 -0.401 0.000 2.594 166 c HA 0.648 5.217 4.570 -0.000 0.000 0.265 166 c C 1.096 175.031 174.090 -0.259 0.000 1.351 166 c CA 0.107 56.272 56.329 -0.272 0.000 1.744 166 c CB -1.523 40.757 42.510 -0.385 0.000 1.890 166 c HN 1.446 nan 8.230 nan 0.000 0.551 167 G N 0.788 108.906 108.800 -1.136 0.000 2.592 167 G HA2 0.022 3.982 3.960 -0.000 0.000 0.684 167 G HA3 0.022 3.982 3.960 -0.000 0.000 0.684 167 G C 0.427 175.251 174.900 -0.127 0.000 1.291 167 G CA 0.277 44.977 45.100 -0.666 0.000 0.891 167 G HN 1.143 nan 8.290 nan 0.000 0.544 168 S N -0.666 115.066 115.700 0.054 0.000 2.489 168 S HA 0.601 5.071 4.470 -0.000 0.000 0.228 168 S C 1.076 175.743 174.600 0.113 0.000 0.995 168 S CA 1.734 60.029 58.200 0.159 0.000 0.934 168 S CB 0.167 63.431 63.200 0.106 0.000 0.771 168 S HN 2.508 nan 8.310 nan 0.000 0.522 169 A N 0.092 122.823 122.820 -0.147 0.000 2.567 169 A HA 0.739 5.059 4.320 -0.000 0.000 0.291 169 A C -0.555 176.322 177.584 -1.179 0.000 1.048 169 A CA -0.562 51.023 52.037 -0.752 0.000 0.661 169 A CB 0.012 18.759 19.000 -0.423 0.000 1.288 169 A HN 1.033 nan 8.150 nan 0.000 0.424 170 A N 0.475 122.196 122.820 -1.830 0.000 2.540 170 A HA 0.471 4.791 4.320 -0.000 0.000 0.239 170 A C 0.709 177.851 177.584 -0.737 0.000 1.061 170 A CA 1.252 52.485 52.037 -1.339 0.000 0.758 170 A CB -0.769 17.618 19.000 -1.021 0.000 0.991 170 A HN 1.532 nan 8.150 nan 0.000 0.502 171 E N 0.812 120.621 120.200 -0.651 0.000 2.791 171 E HA -0.264 4.086 4.350 -0.000 0.000 0.271 171 E C 1.221 177.591 176.600 -0.383 0.000 1.044 171 E CA 0.735 56.807 56.400 -0.547 0.000 0.814 171 E CB -2.115 27.288 29.700 -0.495 0.000 1.400 171 E HN 1.073 nan 8.360 nan 0.000 0.423 172 S N -0.498 114.992 115.700 -0.349 0.000 2.419 172 S HA -0.127 4.342 4.470 -0.000 0.000 0.233 172 S C 0.860 175.363 174.600 -0.163 0.000 1.016 172 S CA 0.661 58.727 58.200 -0.224 0.000 0.974 172 S CB 0.184 63.278 63.200 -0.178 0.000 0.786 172 S HN 0.196 nan 8.310 nan 0.000 0.492 173 E N 1.628 121.713 120.200 -0.192 0.000 2.354 173 E HA 0.276 4.626 4.350 -0.000 0.000 0.269 173 E C 0.623 177.143 176.600 -0.133 0.000 1.036 173 E CA -0.210 56.109 56.400 -0.136 0.000 0.876 173 E CB 0.803 30.414 29.700 -0.148 0.000 1.009 173 E HN 0.361 nan 8.360 nan 0.000 0.416 174 K N 1.720 122.086 120.400 -0.057 0.000 2.103 174 K HA -0.205 4.115 4.320 -0.000 0.000 0.207 174 K C 1.502 178.048 176.600 -0.090 0.000 1.048 174 K CA 1.513 57.767 56.287 -0.054 0.000 0.930 174 K CB 0.129 32.632 32.500 0.004 0.000 0.716 174 K HN 0.335 nan 8.250 nan 0.000 0.444 175 E N -0.357 119.783 120.200 -0.100 0.000 2.072 175 E HA -0.139 4.211 4.350 -0.000 0.000 0.191 175 E C 2.098 178.593 176.600 -0.174 0.000 0.985 175 E CA 1.875 58.200 56.400 -0.125 0.000 0.801 175 E CB -0.303 29.316 29.700 -0.135 0.000 0.750 175 E HN 0.447 nan 8.360 nan 0.000 0.452 176 T N -0.888 113.504 114.554 -0.270 0.000 2.857 176 T HA -0.084 4.266 4.350 -0.000 0.000 0.266 176 T C 1.881 176.323 174.700 -0.430 0.000 1.048 176 T CA 1.146 62.980 62.100 -0.444 0.000 1.139 176 T CB -0.114 68.276 68.868 -0.797 0.000 0.874 176 T HN 0.024 nan 8.240 nan 0.000 0.455 177 K N 1.549 121.748 120.400 -0.336 0.000 2.057 177 K HA 0.018 4.338 4.320 -0.000 0.000 0.207 177 K C 2.611 179.124 176.600 -0.145 0.000 1.049 177 K CA 1.219 57.350 56.287 -0.258 0.000 0.931 177 K CB -0.650 31.732 32.500 -0.196 0.000 0.714 177 K HN 0.399 nan 8.250 nan 0.000 0.440 178 A N 1.233 123.995 122.820 -0.096 0.000 1.902 178 A HA -0.159 4.161 4.320 -0.000 0.000 0.217 178 A C 2.025 179.635 177.584 0.042 0.000 1.181 178 A CA 1.407 53.432 52.037 -0.020 0.000 0.623 178 A CB -0.561 18.425 19.000 -0.023 0.000 0.818 178 A HN 0.402 nan 8.150 nan 0.000 0.443 179 L N -0.477 120.764 121.223 0.030 0.000 2.072 179 L HA 0.089 4.428 4.340 -0.000 0.000 0.205 179 L C 2.637 179.570 176.870 0.105 0.000 1.079 179 L CA 2.071 56.986 54.840 0.125 0.000 0.752 179 L CB -0.982 41.203 42.059 0.210 0.000 0.906 179 L HN 0.317 nan 8.230 nan 0.000 0.436 180 A N -0.671 122.126 122.820 -0.038 0.000 1.877 180 A HA -0.225 4.095 4.320 -0.000 0.000 0.216 180 A C 2.031 179.637 177.584 0.037 0.000 1.186 180 A CA 1.900 53.806 52.037 -0.217 0.000 0.620 180 A CB -0.909 17.756 19.000 -0.557 0.000 0.822 180 A HN 0.511 nan 8.150 nan 0.000 0.443 181 D N -1.132 119.275 120.400 0.011 0.000 2.104 181 D HA -0.154 4.486 4.640 -0.000 0.000 0.194 181 D C 1.634 177.978 176.300 0.073 0.000 0.994 181 D CA 1.402 55.427 54.000 0.043 0.000 0.830 181 D CB -0.457 40.357 40.800 0.023 0.000 0.959 181 D HN 0.463 nan 8.370 nan 0.000 0.452 182 F N 1.118 121.063 119.950 -0.008 0.000 2.102 182 F HA -0.132 4.395 4.527 -0.000 0.000 0.298 182 F C 2.218 177.994 175.800 -0.039 0.000 1.105 182 F CA 1.191 59.178 58.000 -0.022 0.000 1.239 182 F CB -0.210 38.782 39.000 -0.014 0.000 0.991 182 F HN -0.106 nan 8.300 nan 0.000 0.474 183 I N 0.010 120.624 120.570 0.073 0.000 2.202 183 I HA -0.280 3.890 4.170 -0.000 0.000 0.242 183 I C 2.554 178.657 176.117 -0.023 0.000 1.091 183 I CA 1.248 62.544 61.300 -0.007 0.000 1.368 183 I CB -0.511 37.576 38.000 0.146 0.000 1.058 183 I HN 0.064 nan 8.210 nan 0.000 0.410 184 R N 0.688 121.253 120.500 0.109 0.000 2.105 184 R HA -0.158 4.181 4.340 -0.000 0.000 0.239 184 R C 1.830 178.095 176.300 -0.058 0.000 1.135 184 R CA 1.399 57.532 56.100 0.054 0.000 0.967 184 R CB -0.379 30.000 30.300 0.132 0.000 0.861 184 R HN 0.410 nan 8.270 nan 0.000 0.442 185 N N 0.420 119.045 118.700 -0.126 0.000 2.494 185 N HA -0.030 4.710 4.740 -0.000 0.000 0.182 185 N C -0.301 175.068 175.510 -0.235 0.000 1.076 185 N CA 0.632 53.581 53.050 -0.168 0.000 0.908 185 N CB 0.137 38.515 38.487 -0.182 0.000 0.967 185 N HN 0.189 nan 8.380 nan 0.000 0.449 186 N N 0.196 118.709 118.700 -0.312 0.000 2.569 186 N HA 0.110 4.850 4.740 -0.000 0.000 0.254 186 N C -0.076 175.368 175.510 -0.111 0.000 1.004 186 N CA -0.052 52.838 53.050 -0.267 0.000 0.904 186 N CB 1.760 39.934 38.487 -0.521 0.000 1.165 186 N HN -0.188 nan 8.380 nan 0.000 0.513 187 S N 0.169 115.855 115.700 -0.024 0.000 2.409 187 S HA -0.304 4.165 4.470 -0.000 0.000 0.235 187 S C 1.607 176.224 174.600 0.029 0.000 1.289 187 S CA 2.427 60.625 58.200 -0.002 0.000 1.702 187 S CB -0.730 62.468 63.200 -0.004 0.000 2.277 187 S HN 0.798 nan 8.310 nan 0.000 0.660 188 S N -0.190 115.546 115.700 0.061 0.000 2.641 188 S HA 0.381 4.851 4.470 -0.000 0.000 0.239 188 S C 0.472 175.155 174.600 0.138 0.000 1.081 188 S CA -0.247 58.018 58.200 0.109 0.000 0.904 188 S CB -0.139 63.170 63.200 0.181 0.000 0.803 188 S HN 0.487 nan 8.310 nan 0.000 0.510 189 I N 3.200 123.872 120.570 0.171 0.000 2.578 189 I HA 0.153 4.323 4.170 -0.000 0.000 0.286 189 I C 0.986 177.198 176.117 0.158 0.000 1.126 189 I CA -0.115 61.320 61.300 0.225 0.000 1.380 189 I CB 0.628 38.783 38.000 0.258 0.000 1.408 189 I HN 0.172 nan 8.210 nan 0.000 0.532 190 K N 5.089 125.592 120.400 0.171 0.000 2.360 190 K HA 0.408 4.727 4.320 -0.000 0.000 0.196 190 K C 0.134 176.894 176.600 0.266 0.000 1.049 190 K CA 0.137 56.527 56.287 0.172 0.000 1.049 190 K CB 1.122 33.709 32.500 0.144 0.000 0.881 190 K HN 0.653 nan 8.250 nan 0.000 0.542 191 A N 0.626 123.618 122.820 0.287 0.000 2.515 191 A HA 0.587 4.907 4.320 -0.000 0.000 0.298 191 A C -2.034 175.809 177.584 0.432 0.000 1.059 191 A CA -0.615 51.643 52.037 0.368 0.000 0.698 191 A CB 1.249 20.457 19.000 0.348 0.000 1.289 191 A HN 0.144 nan 8.150 nan 0.000 0.404 192 Y N 1.842 122.326 120.300 0.306 0.000 2.338 192 Y HA 0.699 5.249 4.550 -0.000 0.000 0.333 192 Y C -1.508 174.610 175.900 0.363 0.000 0.968 192 Y CA -0.957 57.343 58.100 0.333 0.000 1.123 192 Y CB 1.404 40.002 38.460 0.230 0.000 1.165 192 Y HN 0.594 nan 8.280 nan 0.000 0.452 193 L N 6.154 127.245 121.223 -0.219 0.000 2.356 193 L HA 0.564 4.903 4.340 -0.000 0.000 0.277 193 L C -0.415 176.250 176.870 -0.341 0.000 0.996 193 L CA -0.816 53.968 54.840 -0.094 0.000 0.822 193 L CB 2.161 44.254 42.059 0.058 0.000 1.256 193 L HN 0.625 nan 8.230 nan 0.000 0.413 194 T N 4.234 118.684 114.554 -0.174 0.000 2.812 194 T HA 0.610 4.960 4.350 -0.000 0.000 0.282 194 T C -0.637 174.150 174.700 0.145 0.000 0.990 194 T CA -0.450 61.587 62.100 -0.104 0.000 0.960 194 T CB 0.754 69.534 68.868 -0.146 0.000 0.948 194 T HN 0.261 nan 8.240 nan 0.000 0.438 195 I N 6.250 126.877 120.570 0.096 0.000 2.339 195 I HA 0.440 4.610 4.170 -0.000 0.000 0.290 195 I C 0.607 176.792 176.117 0.113 0.000 0.994 195 I CA -0.553 60.839 61.300 0.153 0.000 1.191 195 I CB 0.798 38.856 38.000 0.098 0.000 1.343 195 I HN 0.713 nan 8.210 nan 0.000 0.458 196 H N 3.362 122.528 119.070 0.160 0.000 2.869 196 H HA 0.720 5.276 4.556 -0.000 0.000 0.342 196 H C -0.322 175.156 175.328 0.248 0.000 1.250 196 H CA -0.629 55.545 56.048 0.211 0.000 1.217 196 H CB 2.620 32.494 29.762 0.186 0.000 1.917 196 H HN 0.623 nan 8.280 nan 0.000 0.586 197 S N -0.165 115.808 115.700 0.455 0.000 2.596 197 S HA 0.497 4.967 4.470 -0.000 0.000 0.270 197 S C -1.446 173.368 174.600 0.357 0.000 1.155 197 S CA -0.875 57.555 58.200 0.383 0.000 0.827 197 S CB 1.701 65.158 63.200 0.428 0.000 1.130 197 S HN 0.621 nan 8.310 nan 0.000 0.467 198 Y N -1.363 118.999 120.300 0.102 0.000 2.675 198 Y HA 0.927 5.477 4.550 -0.000 0.000 0.328 198 Y C 0.812 176.677 175.900 -0.059 0.000 1.092 198 Y CA -0.797 57.301 58.100 -0.003 0.000 1.190 198 Y CB 1.149 39.542 38.460 -0.113 0.000 1.350 198 Y HN 0.783 nan 8.280 nan 0.000 0.525 199 S N -1.703 114.020 115.700 0.037 0.000 4.504 199 S HA -0.131 4.339 4.470 -0.000 0.000 0.075 199 S C -0.544 173.926 174.600 -0.216 0.000 0.897 199 S CA 0.027 58.182 58.200 -0.074 0.000 0.915 199 S CB -1.043 62.044 63.200 -0.188 0.000 0.495 199 S HN 0.790 nan 8.310 nan 0.000 0.786 200 Q N 0.161 119.734 119.800 -0.378 0.000 2.455 200 Q HA -0.135 4.205 4.340 -0.000 0.000 0.343 200 Q C -0.694 174.747 176.000 -0.931 0.000 1.458 200 Q CA 1.113 56.271 55.803 -1.075 0.000 0.923 200 Q CB -1.158 27.089 28.738 -0.817 0.000 1.149 200 Q HN 0.645 nan 8.270 nan 0.000 0.357 201 M N 0.940 120.244 119.600 -0.494 0.000 2.550 201 M HA 0.611 5.091 4.480 -0.000 0.000 0.292 201 M C -0.531 175.802 176.300 0.056 0.000 1.221 201 M CA -0.788 54.446 55.300 -0.109 0.000 0.873 201 M CB 2.184 34.704 32.600 -0.134 0.000 1.727 201 M HN 0.152 nan 8.290 nan 0.000 0.459 202 I N 3.347 123.937 120.570 0.033 0.000 2.362 202 I HA 0.462 4.632 4.170 -0.000 0.000 0.289 202 I C -1.077 175.014 176.117 -0.044 0.000 0.994 202 I CA -0.602 60.562 61.300 -0.226 0.000 1.158 202 I CB 1.144 38.898 38.000 -0.410 0.000 1.315 202 I HN 0.488 nan 8.210 nan 0.000 0.451 203 L N 7.153 128.345 121.223 -0.052 0.000 2.334 203 L HA 0.557 4.896 4.340 -0.000 0.000 0.276 203 L C -0.767 176.159 176.870 0.093 0.000 1.014 203 L CA -0.895 53.902 54.840 -0.072 0.000 0.815 203 L CB 1.451 43.417 42.059 -0.155 0.000 1.268 203 L HN 0.485 nan 8.230 nan 0.000 0.428 204 Y N 0.709 120.999 120.300 -0.017 0.000 2.662 204 Y HA 0.777 5.327 4.550 -0.000 0.000 0.335 204 Y C -2.844 172.879 175.900 -0.294 0.000 1.066 204 Y CA -3.582 54.404 58.100 -0.189 0.000 1.116 204 Y CB 0.051 38.366 38.460 -0.243 0.000 1.308 204 Y HN 0.284 nan 8.280 nan 0.000 0.502 205 P HA 0.073 nan 4.420 nan 0.000 0.269 205 P C -1.400 175.641 177.300 -0.432 0.000 1.217 205 P CA 0.403 63.145 63.100 -0.597 0.000 0.783 205 P CB 0.292 31.195 31.700 -1.328 0.000 0.898 206 Y N -0.542 119.587 120.300 -0.284 0.000 2.496 206 Y HA 0.291 4.841 4.550 -0.000 0.000 0.331 206 Y C 1.641 177.361 175.900 -0.301 0.000 1.140 206 Y CA 0.307 58.198 58.100 -0.348 0.000 1.166 206 Y CB 1.489 39.630 38.460 -0.532 0.000 1.249 206 Y HN 0.250 nan 8.280 nan 0.000 0.479 207 S N -0.229 115.437 115.700 -0.057 0.000 2.506 207 S HA -0.061 4.409 4.470 -0.000 0.000 0.219 207 S C 1.131 175.712 174.600 -0.032 0.000 1.031 207 S CA -0.071 58.085 58.200 -0.073 0.000 0.911 207 S CB -0.045 63.130 63.200 -0.042 0.000 0.812 207 S HN 0.776 nan 8.310 nan 0.000 0.497 208 Y N 1.853 122.162 120.300 0.015 0.000 2.511 208 Y HA 0.561 5.111 4.550 -0.000 0.000 0.279 208 Y C 0.171 175.999 175.900 -0.120 0.000 1.157 208 Y CA -0.417 57.665 58.100 -0.029 0.000 1.300 208 Y CB -0.226 38.258 38.460 0.040 0.000 1.052 208 Y HN 0.091 nan 8.280 nan 0.000 0.529 209 D N -2.242 117.917 120.400 -0.402 0.000 2.599 209 D HA 0.218 4.858 4.640 -0.000 0.000 0.252 209 D C -0.489 175.593 176.300 -0.363 0.000 1.232 209 D CA -0.780 52.993 54.000 -0.379 0.000 0.819 209 D CB 0.603 41.155 40.800 -0.413 0.000 1.401 209 D HN -0.041 nan 8.370 nan 0.000 0.429 210 Y N 0.484 120.722 120.300 -0.103 0.000 2.561 210 Y HA 0.051 4.601 4.550 -0.000 0.000 0.291 210 Y C 0.996 176.854 175.900 -0.069 0.000 1.141 210 Y CA 0.052 58.108 58.100 -0.073 0.000 1.303 210 Y CB 0.115 38.546 38.460 -0.047 0.000 1.015 210 Y HN 0.192 nan 8.280 nan 0.000 0.547 211 K N 1.233 121.636 120.400 0.005 0.000 2.469 211 K HA 0.127 4.447 4.320 -0.000 0.000 0.274 211 K C -0.609 176.038 176.600 0.079 0.000 0.983 211 K CA -0.009 56.272 56.287 -0.010 0.000 0.974 211 K CB 0.667 33.086 32.500 -0.134 0.000 0.913 211 K HN 0.146 nan 8.250 nan 0.000 0.493 212 L N 2.662 123.951 121.223 0.110 0.000 2.360 212 L HA 0.416 4.756 4.340 -0.000 0.000 0.271 212 L C -1.834 175.153 176.870 0.195 0.000 1.057 212 L CA -2.632 52.295 54.840 0.146 0.000 0.803 212 L CB 1.257 43.377 42.059 0.102 0.000 1.207 212 L HN 0.703 nan 8.230 nan 0.000 0.445 213 P HA 0.084 nan 4.420 nan 0.000 0.274 213 P C -0.066 177.287 177.300 0.088 0.000 1.231 213 P CA -0.338 62.775 63.100 0.022 0.000 0.790 213 P CB 0.878 32.280 31.700 -0.496 0.000 0.951 214 E N 1.923 122.219 120.200 0.159 0.000 2.097 214 E HA -0.203 4.147 4.350 -0.000 0.000 0.196 214 E C 0.936 177.568 176.600 0.054 0.000 1.000 214 E CA 1.687 58.148 56.400 0.101 0.000 0.804 214 E CB -0.552 29.206 29.700 0.096 0.000 0.740 214 E HN 0.703 nan 8.360 nan 0.000 0.454 215 N N 0.777 119.503 118.700 0.043 0.000 2.455 215 N HA -0.001 4.739 4.740 -0.000 0.000 0.258 215 N C 0.774 176.242 175.510 -0.070 0.000 1.158 215 N CA 0.186 53.231 53.050 -0.008 0.000 0.893 215 N CB -0.224 38.246 38.487 -0.027 0.000 1.173 215 N HN 0.092 nan 8.380 nan 0.000 0.503 216 N N 0.648 119.312 118.700 -0.059 0.000 2.223 216 N HA -0.210 4.530 4.740 -0.000 0.000 0.185 216 N C 1.753 177.187 175.510 -0.126 0.000 1.016 216 N CA 1.176 54.163 53.050 -0.106 0.000 0.863 216 N CB -0.102 38.400 38.487 0.025 0.000 0.983 216 N HN 0.333 nan 8.380 nan 0.000 0.429 217 A N 0.590 123.381 122.820 -0.049 0.000 1.930 217 A HA -0.165 4.155 4.320 -0.000 0.000 0.217 217 A C 2.200 179.747 177.584 -0.062 0.000 1.175 217 A CA 1.404 53.422 52.037 -0.031 0.000 0.627 217 A CB -0.788 18.215 19.000 0.004 0.000 0.815 217 A HN 0.548 nan 8.150 nan 0.000 0.443 218 E N 0.037 120.202 120.200 -0.060 0.000 2.051 218 E HA -0.164 4.186 4.350 -0.000 0.000 0.192 218 E C 1.918 178.446 176.600 -0.120 0.000 0.991 218 E CA 1.184 57.552 56.400 -0.052 0.000 0.799 218 E CB -0.223 29.496 29.700 0.031 0.000 0.748 218 E HN 0.617 nan 8.360 nan 0.000 0.449 219 L N 1.177 122.275 121.223 -0.209 0.000 2.083 219 L HA -0.179 4.161 4.340 -0.000 0.000 0.209 219 L C 2.739 179.360 176.870 -0.414 0.000 1.083 219 L CA 1.097 55.738 54.840 -0.331 0.000 0.752 219 L CB -0.694 40.900 42.059 -0.774 0.000 0.899 219 L HN 0.324 nan 8.230 nan 0.000 0.433 220 N N 0.376 118.826 118.700 -0.416 0.000 2.142 220 N HA -0.190 4.550 4.740 -0.000 0.000 0.186 220 N C 1.532 176.997 175.510 -0.075 0.000 1.023 220 N CA 1.226 54.223 53.050 -0.089 0.000 0.852 220 N CB 0.017 38.562 38.487 0.096 0.000 0.998 220 N HN 0.375 nan 8.380 nan 0.000 0.424 221 N N 1.351 119.986 118.700 -0.107 0.000 2.188 221 N HA -0.102 4.637 4.740 -0.000 0.000 0.184 221 N C 1.918 177.304 175.510 -0.208 0.000 1.018 221 N CA 0.331 53.306 53.050 -0.125 0.000 0.858 221 N CB -0.283 38.150 38.487 -0.089 0.000 0.989 221 N HN 0.332 nan 8.380 nan 0.000 0.426 222 L N 0.894 121.981 121.223 -0.227 0.000 2.005 222 L HA -0.111 4.229 4.340 -0.000 0.000 0.207 222 L C 2.318 178.993 176.870 -0.325 0.000 1.072 222 L CA 1.098 55.791 54.840 -0.244 0.000 0.744 222 L CB -0.394 41.548 42.059 -0.195 0.000 0.895 222 L HN 0.093 nan 8.230 nan 0.000 0.433 223 A N -0.118 122.502 122.820 -0.333 0.000 1.908 223 A HA -0.289 4.031 4.320 -0.000 0.000 0.218 223 A C 2.349 179.461 177.584 -0.788 0.000 1.181 223 A CA 2.096 53.846 52.037 -0.479 0.000 0.627 223 A CB -0.553 18.340 19.000 -0.180 0.000 0.818 223 A HN 0.414 nan 8.150 nan 0.000 0.445 224 K N -0.226 119.625 120.400 -0.914 0.000 2.032 224 K HA -0.139 4.181 4.320 -0.000 0.000 0.209 224 K C 2.121 178.402 176.600 -0.532 0.000 1.048 224 K CA 1.483 57.221 56.287 -0.914 0.000 0.927 224 K CB -0.370 31.875 32.500 -0.425 0.000 0.712 224 K HN 0.353 nan 8.250 nan 0.000 0.441 225 A N 0.896 123.426 122.820 -0.483 0.000 1.930 225 A HA -0.011 4.309 4.320 -0.000 0.000 0.217 225 A C 2.299 179.414 177.584 -0.782 0.000 1.175 225 A CA 1.626 53.311 52.037 -0.588 0.000 0.627 225 A CB -0.611 18.001 19.000 -0.647 0.000 0.815 225 A HN 0.508 nan 8.150 nan 0.000 0.443 226 A N 0.084 122.482 122.820 -0.703 0.000 1.898 226 A HA -0.001 4.319 4.320 -0.000 0.000 0.216 226 A C 2.310 179.671 177.584 -0.372 0.000 1.181 226 A CA 2.078 53.809 52.037 -0.510 0.000 0.620 226 A CB -1.195 17.607 19.000 -0.331 0.000 0.819 226 A HN 1.124 nan 8.150 nan 0.000 0.442 227 V N -1.490 118.204 119.914 -0.367 0.000 2.515 227 V HA -0.189 3.931 4.120 -0.000 0.000 0.250 227 V C 2.193 178.176 176.094 -0.186 0.000 1.058 227 V CA 2.414 64.565 62.300 -0.248 0.000 1.064 227 V CB -0.920 30.839 31.823 -0.105 0.000 0.675 227 V HN 0.559 nan 8.190 nan 0.000 0.461 228 K N 0.643 120.914 120.400 -0.216 0.000 2.057 228 K HA -0.268 4.052 4.320 -0.000 0.000 0.207 228 K C 2.269 178.777 176.600 -0.154 0.000 1.049 228 K CA 2.021 58.214 56.287 -0.156 0.000 0.931 228 K CB -0.213 32.185 32.500 -0.170 0.000 0.714 228 K HN 0.562 nan 8.250 nan 0.000 0.440 229 E N 1.073 121.142 120.200 -0.219 0.000 2.085 229 E HA -0.197 4.153 4.350 -0.000 0.000 0.194 229 E C 1.935 178.470 176.600 -0.109 0.000 0.994 229 E CA 1.236 57.545 56.400 -0.151 0.000 0.801 229 E CB -0.268 29.334 29.700 -0.162 0.000 0.743 229 E HN 0.402 nan 8.360 nan 0.000 0.453 230 L N -0.401 120.736 121.223 -0.144 0.000 2.083 230 L HA -0.099 4.241 4.340 -0.000 0.000 0.209 230 L C 2.166 178.991 176.870 -0.076 0.000 1.083 230 L CA 1.571 56.329 54.840 -0.137 0.000 0.752 230 L CB -0.344 41.539 42.059 -0.293 0.000 0.899 230 L HN 0.267 nan 8.230 nan 0.000 0.433 231 A N -0.820 121.963 122.820 -0.062 0.000 2.121 231 A HA -0.163 4.157 4.320 -0.000 0.000 0.218 231 A C 2.250 179.822 177.584 -0.019 0.000 1.154 231 A CA 1.558 53.591 52.037 -0.006 0.000 0.679 231 A CB -0.967 18.038 19.000 0.008 0.000 0.795 231 A HN 0.632 nan 8.150 nan 0.000 0.458 232 T N -2.438 112.086 114.554 -0.050 0.000 2.962 232 T HA -0.082 4.268 4.350 -0.000 0.000 0.270 232 T C 1.643 176.277 174.700 -0.108 0.000 1.088 232 T CA 1.400 63.463 62.100 -0.062 0.000 1.127 232 T CB -0.264 68.569 68.868 -0.059 0.000 0.883 232 T HN 0.166 nan 8.240 nan 0.000 0.493 233 L N -0.439 120.688 121.223 -0.159 0.000 2.071 233 L HA 0.291 4.631 4.340 -0.000 0.000 0.201 233 L C 1.346 177.886 176.870 -0.550 0.000 1.076 233 L CA 1.473 56.077 54.840 -0.393 0.000 0.755 233 L CB -0.377 41.414 42.059 -0.446 0.000 0.915 233 L HN 0.297 nan 8.230 nan 0.000 0.445 234 Y N -1.236 119.072 120.300 0.015 0.000 2.563 234 Y HA 0.485 5.035 4.550 -0.000 0.000 0.250 234 Y C 1.482 177.398 175.900 0.027 0.000 1.126 234 Y CA -0.075 58.038 58.100 0.021 0.000 1.231 234 Y CB 0.353 38.827 38.460 0.023 0.000 1.288 234 Y HN 0.179 nan 8.280 nan 0.000 0.537 235 G N 0.576 109.448 108.800 0.120 0.000 2.143 235 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.249 235 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.249 235 G C 0.150 175.119 174.900 0.114 0.000 0.981 235 G CA 0.345 45.500 45.100 0.093 0.000 0.665 235 G HN 0.226 nan 8.290 nan 0.000 0.528 236 T N 2.333 116.980 114.554 0.155 0.000 2.853 236 T HA 0.400 4.750 4.350 -0.000 0.000 0.298 236 T C 0.422 175.249 174.700 0.212 0.000 0.978 236 T CA 0.210 62.421 62.100 0.185 0.000 1.152 236 T CB 1.083 70.098 68.868 0.245 0.000 0.914 236 T HN 0.166 nan 8.240 nan 0.000 0.539 237 K N 3.575 124.088 120.400 0.188 0.000 2.234 237 K HA 0.293 4.613 4.320 -0.000 0.000 0.277 237 K C -0.857 175.892 176.600 0.249 0.000 1.038 237 K CA -0.375 56.022 56.287 0.182 0.000 0.888 237 K CB 0.904 33.462 32.500 0.095 0.000 1.091 237 K HN 0.523 nan 8.250 nan 0.000 0.467 238 Y N 0.492 120.817 120.300 0.043 0.000 2.420 238 Y HA 0.195 4.745 4.550 -0.000 0.000 0.334 238 Y C 1.206 177.151 175.900 0.076 0.000 1.094 238 Y CA -0.578 57.550 58.100 0.046 0.000 1.126 238 Y CB 1.539 40.020 38.460 0.035 0.000 1.217 238 Y HN 0.566 nan 8.280 nan 0.000 0.462 239 T N -0.128 114.502 114.554 0.126 0.000 2.937 239 T HA 0.790 5.140 4.350 -0.000 0.000 0.283 239 T C -1.242 173.547 174.700 0.149 0.000 1.012 239 T CA -0.576 61.560 62.100 0.060 0.000 0.997 239 T CB 1.704 70.517 68.868 -0.091 0.000 1.136 239 T HN 0.579 nan 8.240 nan 0.000 0.551 240 Y N -2.848 117.436 120.300 -0.026 0.000 2.677 240 Y HA 0.760 5.310 4.550 -0.000 0.000 0.334 240 Y C -0.342 175.525 175.900 -0.055 0.000 1.196 240 Y CA -0.754 57.328 58.100 -0.031 0.000 1.059 240 Y CB 0.922 39.397 38.460 0.025 0.000 1.315 240 Y HN 1.284 nan 8.280 nan 0.000 0.455 241 G N 0.092 108.876 108.800 -0.028 0.000 2.359 241 G HA2 0.374 4.333 3.960 -0.000 0.000 0.293 241 G HA3 0.374 4.333 3.960 -0.000 0.000 0.293 241 G C -3.585 170.728 174.900 -0.979 0.000 1.300 241 G CA -1.182 43.718 45.100 -0.335 0.000 0.888 241 G HN 0.497 nan 8.290 nan 0.000 0.541 242 P HA 0.214 nan 4.420 nan 0.000 0.265 242 P C 1.288 178.330 177.300 -0.430 0.000 1.193 242 P CA 0.787 63.444 63.100 -0.739 0.000 0.765 242 P CB 0.854 32.367 31.700 -0.311 0.000 0.823 243 G N 3.147 111.728 108.800 -0.365 0.000 2.476 243 G HA2 -0.339 3.621 3.960 -0.000 0.000 0.218 243 G HA3 -0.339 3.621 3.960 -0.000 0.000 0.218 243 G C 1.513 176.281 174.900 -0.219 0.000 1.164 243 G CA 0.979 45.914 45.100 -0.274 0.000 0.768 243 G HN 0.556 nan 8.290 nan 0.000 0.560 244 A N 0.288 123.006 122.820 -0.169 0.000 1.933 244 A HA 0.017 4.337 4.320 -0.000 0.000 0.218 244 A C 2.550 180.146 177.584 0.020 0.000 1.175 244 A CA 2.712 54.669 52.037 -0.133 0.000 0.628 244 A CB -0.655 18.184 19.000 -0.268 0.000 0.814 244 A HN 0.602 nan 8.150 nan 0.000 0.444 245 T N -5.594 108.974 114.554 0.024 0.000 3.014 245 T HA 0.081 4.431 4.350 -0.000 0.000 0.250 245 T C 1.493 176.163 174.700 -0.050 0.000 1.060 245 T CA 1.155 63.286 62.100 0.052 0.000 1.040 245 T CB 0.041 68.936 68.868 0.045 0.000 0.971 245 T HN 0.204 nan 8.240 nan 0.000 0.497 246 T N 1.163 115.641 114.554 -0.127 0.000 3.009 246 T HA 0.411 4.761 4.350 -0.000 0.000 0.258 246 T C 1.465 176.068 174.700 -0.162 0.000 1.063 246 T CA 0.537 62.540 62.100 -0.162 0.000 1.139 246 T CB 0.069 68.805 68.868 -0.220 0.000 0.890 246 T HN 0.443 nan 8.240 nan 0.000 0.471 247 I N -0.969 119.477 120.570 -0.208 0.000 3.738 247 I HA 0.323 4.492 4.170 -0.000 0.000 0.250 247 I C -1.250 174.772 176.117 -0.158 0.000 1.117 247 I CA -0.416 60.724 61.300 -0.268 0.000 1.624 247 I CB 1.268 38.961 38.000 -0.512 0.000 1.637 247 I HN 0.241 nan 8.210 nan 0.000 0.431 248 Y N -0.859 119.405 120.300 -0.060 0.000 2.732 248 Y HA 0.595 5.144 4.550 -0.000 0.000 0.342 248 Y C -3.141 172.720 175.900 -0.066 0.000 1.203 248 Y CA -2.839 55.236 58.100 -0.041 0.000 1.092 248 Y CB -0.737 37.702 38.460 -0.036 0.000 1.345 248 Y HN -0.109 nan 8.280 nan 0.000 0.458 249 P HA 0.479 nan 4.420 nan 0.000 0.268 249 P C -0.954 176.434 177.300 0.145 0.000 1.204 249 P CA 0.447 63.551 63.100 0.006 0.000 0.768 249 P CB 0.806 32.436 31.700 -0.116 0.000 0.842 250 A N 2.447 125.320 122.820 0.088 0.000 2.550 250 A HA 0.626 4.946 4.320 -0.000 0.000 0.282 250 A C -0.368 177.296 177.584 0.133 0.000 1.071 250 A CA -0.463 51.657 52.037 0.137 0.000 0.838 250 A CB 0.585 19.701 19.000 0.193 0.000 1.361 250 A HN 0.517 nan 8.150 nan 0.000 0.408 251 A N 0.895 123.787 122.820 0.120 0.000 2.287 251 A HA 0.734 5.053 4.320 -0.000 0.000 0.273 251 A C 1.458 179.149 177.584 0.178 0.000 1.091 251 A CA 0.460 52.596 52.037 0.164 0.000 0.817 251 A CB 0.063 19.106 19.000 0.073 0.000 1.069 251 A HN 2.759 nan 8.150 nan 0.000 0.492 252 G N -0.533 108.408 108.800 0.236 0.000 2.136 252 G HA2 0.063 4.022 3.960 -0.000 0.000 0.242 252 G HA3 0.063 4.022 3.960 -0.000 0.000 0.242 252 G C 0.711 175.857 174.900 0.409 0.000 0.989 252 G CA 0.565 45.881 45.100 0.360 0.000 0.682 252 G HN 1.822 nan 8.290 nan 0.000 0.522 253 G N -0.196 108.791 108.800 0.313 0.000 2.444 253 G HA2 0.595 4.554 3.960 -0.000 0.000 0.268 253 G HA3 0.595 4.554 3.960 -0.000 0.000 0.268 253 G C 1.194 176.141 174.900 0.078 0.000 1.203 253 G CA 0.846 46.076 45.100 0.216 0.000 0.835 253 G HN 1.249 nan 8.290 nan 0.000 0.543 254 S N 0.493 116.049 115.700 -0.241 0.000 2.402 254 S HA -0.156 4.314 4.470 -0.000 0.000 0.229 254 S C 1.722 176.191 174.600 -0.218 0.000 1.021 254 S CA 1.651 59.443 58.200 -0.679 0.000 0.974 254 S CB -0.180 62.525 63.200 -0.826 0.000 0.800 254 S HN 0.680 nan 8.310 nan 0.000 0.484 255 D N 1.840 122.259 120.400 0.032 0.000 2.117 255 D HA -0.131 4.509 4.640 -0.000 0.000 0.198 255 D C 1.229 177.582 176.300 0.088 0.000 0.982 255 D CA 1.301 55.398 54.000 0.161 0.000 0.828 255 D CB -0.920 39.999 40.800 0.198 0.000 0.967 255 D HN 0.265 nan 8.370 nan 0.000 0.464 256 D N -0.165 120.314 120.400 0.132 0.000 2.117 256 D HA -0.114 4.526 4.640 -0.000 0.000 0.197 256 D C 1.669 178.156 176.300 0.311 0.000 0.987 256 D CA 0.734 54.884 54.000 0.250 0.000 0.829 256 D CB -0.655 40.441 40.800 0.492 0.000 0.961 256 D HN 0.397 nan 8.370 nan 0.000 0.460 257 W N 1.957 123.307 121.300 0.083 0.000 2.355 257 W HA -0.129 4.531 4.660 -0.000 0.000 0.309 257 W C 2.350 178.850 176.519 -0.033 0.000 1.206 257 W CA 2.357 59.732 57.345 0.050 0.000 1.284 257 W CB -0.423 29.057 29.460 0.033 0.000 1.145 257 W HN -0.047 nan 8.180 nan 0.000 0.502 258 A N -0.569 122.106 122.820 -0.242 0.000 1.908 258 A HA -0.273 4.047 4.320 -0.000 0.000 0.218 258 A C 1.908 179.284 177.584 -0.347 0.000 1.181 258 A CA 1.776 53.503 52.037 -0.517 0.000 0.627 258 A CB -1.673 16.994 19.000 -0.555 0.000 0.818 258 A HN 0.587 nan 8.150 nan 0.000 0.445 259 Y N 0.983 121.131 120.300 -0.253 0.000 2.165 259 Y HA -0.213 4.337 4.550 -0.000 0.000 0.286 259 Y C 1.463 177.246 175.900 -0.195 0.000 1.155 259 Y CA 2.141 60.111 58.100 -0.217 0.000 1.164 259 Y CB -0.083 38.228 38.460 -0.248 0.000 0.978 259 Y HN 0.331 nan 8.280 nan 0.000 0.513 260 D N -0.502 119.851 120.400 -0.078 0.000 2.363 260 D HA -0.093 4.547 4.640 -0.000 0.000 0.220 260 D C 1.475 177.594 176.300 -0.301 0.000 0.994 260 D CA 0.573 54.517 54.000 -0.093 0.000 0.890 260 D CB -0.060 40.798 40.800 0.096 0.000 0.906 260 D HN 0.466 nan 8.370 nan 0.000 0.530 261 Q N -0.539 118.964 119.800 -0.496 0.000 2.444 261 Q HA 0.150 4.490 4.340 -0.000 0.000 0.206 261 Q C 1.267 177.058 176.000 -0.349 0.000 0.948 261 Q CA 0.471 55.981 55.803 -0.489 0.000 0.946 261 Q CB 0.794 29.098 28.738 -0.723 0.000 1.027 261 Q HN 0.343 nan 8.270 nan 0.000 0.513 262 G N 1.079 109.654 108.800 -0.375 0.000 2.159 262 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.227 262 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.227 262 G C 0.178 174.878 174.900 -0.334 0.000 0.986 262 G CA -0.296 44.598 45.100 -0.344 0.000 0.651 262 G HN 0.335 nan 8.290 nan 0.000 0.523 263 I N 1.552 121.924 120.570 -0.329 0.000 2.329 263 I HA 0.166 4.336 4.170 -0.000 0.000 0.295 263 I C 1.621 177.577 176.117 -0.268 0.000 1.109 263 I CA -0.156 61.027 61.300 -0.196 0.000 1.297 263 I CB 0.814 38.765 38.000 -0.083 0.000 1.433 263 I HN 0.060 nan 8.210 nan 0.000 0.509 264 K N 4.643 124.846 120.400 -0.328 0.000 2.288 264 K HA -0.046 4.273 4.320 -0.000 0.000 0.201 264 K C -0.442 175.844 176.600 -0.523 0.000 1.048 264 K CA 1.032 56.993 56.287 -0.543 0.000 0.956 264 K CB 0.065 32.149 32.500 -0.693 0.000 0.746 264 K HN 0.420 nan 8.250 nan 0.000 0.461 265 Y N 0.359 120.690 120.300 0.051 0.000 2.587 265 Y HA 0.265 4.815 4.550 -0.000 0.000 0.328 265 Y C -0.293 175.606 175.900 -0.001 0.000 0.980 265 Y CA -0.783 57.336 58.100 0.031 0.000 1.272 265 Y CB 1.608 40.197 38.460 0.215 0.000 1.094 265 Y HN -0.243 nan 8.280 nan 0.000 0.503 266 S N 4.291 119.871 115.700 -0.199 0.000 2.594 266 S HA 0.820 5.290 4.470 -0.000 0.000 0.296 266 S C -1.467 172.913 174.600 -0.366 0.000 1.124 266 S CA -0.406 57.780 58.200 -0.024 0.000 1.011 266 S CB 0.266 63.547 63.200 0.135 0.000 1.016 266 S HN 0.342 nan 8.310 nan 0.000 0.485 267 F N 1.642 121.749 119.950 0.263 0.000 2.578 267 F HA 0.452 4.979 4.527 -0.000 0.000 0.311 267 F C 0.361 176.262 175.800 0.168 0.000 1.094 267 F CA -0.600 57.510 58.000 0.184 0.000 0.923 267 F CB 2.442 41.566 39.000 0.208 0.000 1.230 267 F HN 0.311 nan 8.300 nan 0.000 0.450 268 T N 3.196 117.903 114.554 0.255 0.000 2.795 268 T HA 0.518 4.868 4.350 -0.000 0.000 0.282 268 T C -0.945 173.837 174.700 0.137 0.000 0.980 268 T CA -0.305 61.905 62.100 0.183 0.000 1.012 268 T CB 0.300 69.168 68.868 -0.001 0.000 0.936 268 T HN 0.160 nan 8.240 nan 0.000 0.457 269 F N 2.520 122.538 119.950 0.114 0.000 2.420 269 F HA 0.369 4.896 4.527 -0.000 0.000 0.342 269 F C 0.882 176.760 175.800 0.130 0.000 1.113 269 F CA -0.927 57.143 58.000 0.116 0.000 1.059 269 F CB 1.235 40.263 39.000 0.047 0.000 1.128 269 F HN 0.338 nan 8.300 nan 0.000 0.475 270 E N 5.349 125.681 120.200 0.220 0.000 2.114 270 E HA 0.339 4.689 4.350 -0.000 0.000 0.266 270 E C -0.157 176.528 176.600 0.141 0.000 0.896 270 E CA -0.250 56.238 56.400 0.147 0.000 0.750 270 E CB 1.650 31.340 29.700 -0.018 0.000 1.121 270 E HN 0.542 nan 8.360 nan 0.000 0.413 271 L N 1.534 122.890 121.223 0.221 0.000 2.682 271 L HA 0.396 4.736 4.340 -0.000 0.000 0.209 271 L C 1.267 178.225 176.870 0.147 0.000 1.195 271 L CA -0.824 54.160 54.840 0.240 0.000 0.869 271 L CB 0.187 42.381 42.059 0.224 0.000 1.599 271 L HN 0.252 nan 8.230 nan 0.000 0.518 272 R N 0.318 120.917 120.500 0.166 0.000 2.784 272 R HA 0.029 4.369 4.340 -0.000 0.000 0.266 272 R C -0.699 175.682 176.300 0.136 0.000 1.044 272 R CA -0.281 55.888 56.100 0.115 0.000 1.151 272 R CB 0.251 30.619 30.300 0.113 0.000 1.037 272 R HN 0.622 nan 8.270 nan 0.000 0.478 273 D N 0.404 120.832 120.400 0.047 0.000 2.443 273 D HA 0.111 4.751 4.640 -0.000 0.000 0.249 273 D C 0.087 176.405 176.300 0.029 0.000 1.218 273 D CA -0.330 53.676 54.000 0.010 0.000 1.108 273 D CB 0.278 41.068 40.800 -0.017 0.000 1.197 273 D HN 0.251 nan 8.370 nan 0.000 0.600 274 K N -1.393 118.990 120.400 -0.027 0.000 2.399 274 K HA 0.424 4.744 4.320 -0.000 0.000 0.204 274 K C 0.348 176.943 176.600 -0.007 0.000 1.023 274 K CA 0.276 56.580 56.287 0.028 0.000 1.127 274 K CB 1.260 33.749 32.500 -0.018 0.000 0.856 274 K HN 0.637 nan 8.250 nan 0.000 0.514 275 G N 1.470 110.114 108.800 -0.261 0.000 2.318 275 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.172 275 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.172 275 G C 0.811 175.484 174.900 -0.379 0.000 1.002 275 G CA -0.009 44.857 45.100 -0.390 0.000 0.697 275 G HN 0.217 nan 8.290 nan 0.000 0.483 276 R N -0.463 119.828 120.500 -0.348 0.000 2.080 276 R HA -0.013 4.327 4.340 -0.000 0.000 0.236 276 R C 1.924 177.854 176.300 -0.616 0.000 1.137 276 R CA 2.205 58.026 56.100 -0.465 0.000 0.943 276 R CB -0.202 29.787 30.300 -0.519 0.000 0.846 276 R HN 0.524 nan 8.270 nan 0.000 0.431 277 Y N -1.159 118.990 120.300 -0.251 0.000 2.498 277 Y HA 0.252 4.802 4.550 -0.000 0.000 0.259 277 Y C 1.524 177.194 175.900 -0.383 0.000 1.086 277 Y CA 0.098 58.056 58.100 -0.237 0.000 1.287 277 Y CB 0.786 39.155 38.460 -0.151 0.000 1.146 277 Y HN 0.453 nan 8.280 nan 0.000 0.523 278 G N 1.197 109.639 108.800 -0.597 0.000 2.561 278 G HA2 -0.389 3.571 3.960 -0.000 0.000 0.289 278 G HA3 -0.389 3.571 3.960 -0.000 0.000 0.289 278 G C 0.579 175.066 174.900 -0.689 0.000 1.169 278 G CA 0.684 44.991 45.100 -1.322 0.000 0.980 278 G HN 0.202 nan 8.290 nan 0.000 0.550 279 F N 0.684 120.578 119.950 -0.093 0.000 2.407 279 F HA 0.254 4.781 4.527 -0.000 0.000 0.299 279 F C 2.115 177.843 175.800 -0.120 0.000 1.097 279 F CA 0.720 58.735 58.000 0.025 0.000 1.422 279 F CB -0.009 39.006 39.000 0.025 0.000 1.067 279 F HN 0.137 nan 8.300 nan 0.000 0.539 280 I N 2.038 122.609 120.570 0.002 0.000 2.664 280 I HA 0.089 4.259 4.170 -0.000 0.000 0.291 280 I C -0.031 176.072 176.117 -0.022 0.000 1.120 280 I CA -0.612 60.636 61.300 -0.087 0.000 1.503 280 I CB -1.467 36.484 38.000 -0.081 0.000 1.506 280 I HN -0.063 nan 8.210 nan 0.000 0.621 281 L N 5.385 126.633 121.223 0.041 0.000 2.462 281 L HA 0.281 4.621 4.340 -0.000 0.000 0.272 281 L C -2.014 174.906 176.870 0.083 0.000 1.166 281 L CA -0.930 53.954 54.840 0.074 0.000 0.880 281 L CB 0.068 42.237 42.059 0.184 0.000 1.142 281 L HN 0.106 nan 8.230 nan 0.000 0.473 282 P HA 0.031 nan 4.420 nan 0.000 0.265 282 P C 0.139 177.430 177.300 -0.015 0.000 1.193 282 P CA 0.031 63.041 63.100 -0.151 0.000 0.765 282 P CB 0.464 31.936 31.700 -0.380 0.000 0.823 283 E N 1.178 121.378 120.200 -0.000 0.000 2.219 283 E HA -0.185 4.165 4.350 -0.000 0.000 0.198 283 E C 1.546 178.066 176.600 -0.133 0.000 0.998 283 E CA 1.656 57.964 56.400 -0.154 0.000 0.818 283 E CB -0.218 29.401 29.700 -0.134 0.000 0.741 283 E HN 0.539 nan 8.360 nan 0.000 0.477 284 S N 0.331 115.972 115.700 -0.098 0.000 2.547 284 S HA -0.125 4.345 4.470 -0.000 0.000 0.235 284 S C 1.608 176.146 174.600 -0.103 0.000 0.980 284 S CA 0.661 58.807 58.200 -0.089 0.000 0.941 284 S CB 0.048 63.200 63.200 -0.080 0.000 0.763 284 S HN 0.246 nan 8.310 nan 0.000 0.532 285 Q N -0.220 119.518 119.800 -0.104 0.000 2.282 285 Q HA 0.371 4.711 4.340 -0.000 0.000 0.206 285 Q C 1.502 177.437 176.000 -0.108 0.000 0.878 285 Q CA -0.124 55.615 55.803 -0.107 0.000 0.944 285 Q CB -0.002 28.697 28.738 -0.065 0.000 1.100 285 Q HN 0.585 nan 8.270 nan 0.000 0.509 286 I N 0.840 121.342 120.570 -0.114 0.000 2.142 286 I HA -0.350 3.820 4.170 -0.000 0.000 0.240 286 I C 2.607 178.580 176.117 -0.239 0.000 1.078 286 I CA 1.513 62.740 61.300 -0.121 0.000 1.343 286 I CB -0.181 37.721 38.000 -0.163 0.000 1.046 286 I HN 0.299 nan 8.210 nan 0.000 0.405 287 Q N 1.008 120.658 119.800 -0.250 0.000 2.061 287 Q HA -0.253 4.087 4.340 -0.000 0.000 0.204 287 Q C 2.304 178.053 176.000 -0.419 0.000 0.984 287 Q CA 2.253 57.798 55.803 -0.430 0.000 0.846 287 Q CB -0.152 28.532 28.738 -0.091 0.000 0.902 287 Q HN 0.539 nan 8.270 nan 0.000 0.421 288 A N -0.140 122.506 122.820 -0.291 0.000 1.902 288 A HA -0.176 4.144 4.320 -0.000 0.000 0.217 288 A C 2.241 179.724 177.584 -0.168 0.000 1.181 288 A CA 1.941 53.769 52.037 -0.348 0.000 0.623 288 A CB -1.024 17.495 19.000 -0.801 0.000 0.818 288 A HN 0.516 nan 8.150 nan 0.000 0.443 289 T N -0.746 113.711 114.554 -0.162 0.000 2.708 289 T HA -0.187 4.163 4.350 -0.000 0.000 0.266 289 T C 1.923 176.587 174.700 -0.061 0.000 1.037 289 T CA 1.649 63.722 62.100 -0.045 0.000 1.146 289 T CB -0.654 68.222 68.868 0.013 0.000 0.865 289 T HN 0.580 nan 8.240 nan 0.000 0.435 290 C N 1.327 120.495 119.300 -0.220 0.000 2.446 290 C HA -0.007 4.453 4.460 -0.000 0.000 0.277 290 C C 2.766 177.606 174.990 -0.250 0.000 1.275 290 C CA 0.318 59.178 59.018 -0.263 0.000 1.727 290 C CB -0.984 26.169 27.740 -0.978 0.000 2.010 290 C HN 0.628 nan 8.230 nan 0.000 0.486 291 E N 0.998 121.011 120.200 -0.311 0.000 2.077 291 E HA -0.224 4.126 4.350 -0.000 0.000 0.193 291 E C 2.248 178.922 176.600 0.124 0.000 0.989 291 E CA 1.562 57.986 56.400 0.040 0.000 0.800 291 E CB -0.261 29.531 29.700 0.154 0.000 0.746 291 E HN 0.800 nan 8.360 nan 0.000 0.452 292 E N 0.410 120.687 120.200 0.129 0.000 2.107 292 E HA -0.132 4.217 4.350 -0.000 0.000 0.191 292 E C 1.834 178.446 176.600 0.019 0.000 0.982 292 E CA 1.412 57.866 56.400 0.091 0.000 0.809 292 E CB -0.284 29.507 29.700 0.152 0.000 0.756 292 E HN 0.009 nan 8.360 nan 0.000 0.459 293 T N 1.270 115.820 114.554 -0.005 0.000 2.788 293 T HA -0.096 4.254 4.350 -0.000 0.000 0.268 293 T C 1.832 176.546 174.700 0.025 0.000 1.044 293 T CA 1.387 63.406 62.100 -0.135 0.000 1.139 293 T CB -0.106 68.474 68.868 -0.480 0.000 0.867 293 T HN 0.127 nan 8.240 nan 0.000 0.454 294 M N 0.931 120.702 119.600 0.286 0.000 2.144 294 M HA -0.040 4.440 4.480 -0.000 0.000 0.260 294 M C 2.209 178.646 176.300 0.228 0.000 1.067 294 M CA 1.403 56.930 55.300 0.377 0.000 1.095 294 M CB -1.270 31.559 32.600 0.382 0.000 1.365 294 M HN 0.305 nan 8.290 nan 0.000 0.406 295 L N -0.888 120.419 121.223 0.140 0.000 2.093 295 L HA -0.153 4.187 4.340 -0.000 0.000 0.208 295 L C 2.680 179.617 176.870 0.110 0.000 1.085 295 L CA 1.090 55.994 54.840 0.106 0.000 0.755 295 L CB -1.004 41.081 42.059 0.044 0.000 0.904 295 L HN 0.256 nan 8.230 nan 0.000 0.435 296 A N 0.318 123.173 122.820 0.057 0.000 1.898 296 A HA -0.140 4.180 4.320 -0.000 0.000 0.216 296 A C 2.178 179.846 177.584 0.141 0.000 1.181 296 A CA 1.157 53.235 52.037 0.068 0.000 0.620 296 A CB -0.373 18.669 19.000 0.070 0.000 0.819 296 A HN 0.233 nan 8.150 nan 0.000 0.442 297 I N 0.124 120.747 120.570 0.088 0.000 2.202 297 I HA -0.198 3.972 4.170 -0.000 0.000 0.242 297 I C 2.191 178.438 176.117 0.217 0.000 1.091 297 I CA 1.567 62.922 61.300 0.092 0.000 1.368 297 I CB -1.225 36.842 38.000 0.110 0.000 1.058 297 I HN 0.361 nan 8.210 nan 0.000 0.410 298 K N -0.319 120.253 120.400 0.287 0.000 2.147 298 K HA -0.225 4.095 4.320 -0.000 0.000 0.205 298 K C 2.216 178.989 176.600 0.288 0.000 1.049 298 K CA 1.327 57.842 56.287 0.379 0.000 0.936 298 K CB -0.331 32.396 32.500 0.378 0.000 0.722 298 K HN 0.256 nan 8.250 nan 0.000 0.446 299 Y N 1.256 121.627 120.300 0.119 0.000 2.163 299 Y HA -0.244 4.306 4.550 -0.000 0.000 0.288 299 Y C 2.023 177.964 175.900 0.067 0.000 1.136 299 Y CA 1.127 59.270 58.100 0.072 0.000 1.147 299 Y CB -0.098 38.363 38.460 0.002 0.000 0.987 299 Y HN -0.256 nan 8.280 nan 0.000 0.509 300 V N -0.432 119.615 119.914 0.221 0.000 2.343 300 V HA -0.329 3.790 4.120 -0.000 0.000 0.247 300 V C 2.247 178.369 176.094 0.046 0.000 1.051 300 V CA 2.406 64.782 62.300 0.126 0.000 1.036 300 V CB -1.117 30.770 31.823 0.106 0.000 0.654 300 V HN 0.480 nan 8.190 nan 0.000 0.451 301 T N 0.222 114.781 114.554 0.008 0.000 2.720 301 T HA -0.235 4.114 4.350 -0.000 0.000 0.268 301 T C 1.847 176.346 174.700 -0.335 0.000 1.037 301 T CA 2.033 64.016 62.100 -0.194 0.000 1.144 301 T CB -0.469 68.204 68.868 -0.324 0.000 0.864 301 T HN 0.537 nan 8.240 nan 0.000 0.444 302 N N 0.067 118.658 118.700 -0.183 0.000 2.166 302 N HA -0.122 4.618 4.740 -0.000 0.000 0.186 302 N C 1.591 177.091 175.510 -0.018 0.000 1.019 302 N CA 1.082 54.150 53.050 0.030 0.000 0.856 302 N CB -0.328 38.274 38.487 0.191 0.000 0.993 302 N HN 0.487 nan 8.380 nan 0.000 0.426 303 Y N 0.323 120.506 120.300 -0.195 0.000 2.133 303 Y HA -0.108 4.442 4.550 -0.000 0.000 0.287 303 Y C 2.143 177.996 175.900 -0.078 0.000 1.134 303 Y CA 1.448 59.470 58.100 -0.129 0.000 1.133 303 Y CB -0.574 37.765 38.460 -0.202 0.000 0.987 303 Y HN -0.076 nan 8.280 nan 0.000 0.502 304 V N 0.391 120.220 119.914 -0.141 0.000 2.380 304 V HA -0.317 3.803 4.120 -0.000 0.000 0.251 304 V C 2.407 178.393 176.094 -0.180 0.000 1.063 304 V CA 1.784 63.919 62.300 -0.275 0.000 1.055 304 V CB -0.992 30.717 31.823 -0.189 0.000 0.657 304 V HN 0.483 nan 8.190 nan 0.000 0.455 305 L N 1.346 122.476 121.223 -0.156 0.000 2.129 305 L HA -0.107 4.233 4.340 -0.000 0.000 0.212 305 L C 2.060 178.857 176.870 -0.121 0.000 1.087 305 L CA 2.362 57.136 54.840 -0.110 0.000 0.757 305 L CB -1.010 41.023 42.059 -0.044 0.000 0.896 305 L HN 0.309 nan 8.230 nan 0.000 0.434 306 G N -3.068 105.618 108.800 -0.190 0.000 3.088 306 G HA2 0.001 3.961 3.960 -0.000 0.000 0.217 306 G HA3 0.001 3.961 3.960 -0.000 0.000 0.217 306 G C 0.507 175.047 174.900 -0.599 0.000 1.159 306 G CA -0.076 44.824 45.100 -0.333 0.000 0.760 306 G HN 0.582 nan 8.290 nan 0.000 0.550 307 H N 0.126 119.028 119.070 -0.281 0.000 2.779 307 H HA 0.288 4.844 4.556 -0.000 0.000 0.230 307 H C 0.249 175.560 175.328 -0.027 0.000 1.365 307 H CA -0.411 55.527 56.048 -0.184 0.000 1.086 307 H CB 0.376 29.955 29.762 -0.306 0.000 2.038 307 H HN 0.126 nan 8.280 nan 0.000 0.558 308 L N 0.000 121.237 121.223 0.024 0.000 2.949 308 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 308 L CA 0.000 54.872 54.840 0.054 0.000 0.813 308 L CB 0.000 42.062 42.059 0.005 0.000 0.961 308 L HN 0.000 nan 8.230 nan 0.000 0.502