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 2pj2_1_B 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 0.000 174.918 174.900 0.029 0.000 0.946 6 G CA 0.000 45.115 45.100 0.025 0.000 0.502 7 H N 0.113 119.150 119.070 -0.055 0.000 2.502 7 H HA 0.720 5.276 4.556 0.000 0.000 0.327 7 H C -0.871 174.383 175.328 -0.124 0.000 1.099 7 H CA 0.319 56.295 56.048 -0.121 0.000 1.323 7 H CB 1.762 31.448 29.762 -0.127 0.000 1.450 7 H HN 0.505 nan 8.280 nan 0.000 0.502 8 S N 3.787 119.073 115.700 -0.689 0.000 2.541 8 S HA 0.215 4.686 4.470 0.000 0.000 0.280 8 S C -0.241 173.967 174.600 -0.653 0.000 1.112 8 S CA -0.651 57.278 58.200 -0.453 0.000 0.925 8 S CB 0.720 63.821 63.200 -0.166 0.000 1.067 8 S HN 0.618 nan 8.310 nan 0.000 0.479 9 Y N 1.863 122.019 120.300 -0.239 0.000 2.583 9 Y HA 0.243 4.793 4.550 0.000 0.000 0.293 9 Y C 1.737 177.714 175.900 0.127 0.000 1.157 9 Y CA 0.421 58.489 58.100 -0.054 0.000 1.315 9 Y CB 0.329 38.782 38.460 -0.012 0.000 1.021 9 Y HN 0.672 nan 8.280 nan 0.000 0.536 10 E N -0.028 120.267 120.200 0.158 0.000 2.624 10 E HA 0.145 4.495 4.350 0.000 0.000 0.210 10 E C -0.203 176.350 176.600 -0.078 0.000 0.997 10 E CA 0.043 56.498 56.400 0.091 0.000 0.999 10 E CB 0.473 30.252 29.700 0.131 0.000 1.040 10 E HN 0.269 nan 8.360 nan 0.000 0.469 11 K N 0.480 120.801 120.400 -0.131 0.000 2.395 11 K HA 0.355 4.675 4.320 0.000 0.000 0.247 11 K C -1.045 175.465 176.600 -0.149 0.000 0.973 11 K CA -0.954 55.234 56.287 -0.164 0.000 0.828 11 K CB 1.590 34.054 32.500 -0.059 0.000 1.272 11 K HN -0.106 nan 8.250 nan 0.000 0.439 12 Y N 1.247 121.653 120.300 0.177 0.000 2.402 12 Y HA 0.096 4.646 4.550 0.000 0.000 0.333 12 Y C 0.598 176.662 175.900 0.274 0.000 1.076 12 Y CA -0.230 58.016 58.100 0.243 0.000 1.299 12 Y CB 0.248 38.941 38.460 0.387 0.000 1.197 12 Y HN 0.281 nan 8.280 nan 0.000 0.517 13 N N 3.381 122.234 118.700 0.255 0.000 2.430 13 N HA 0.117 4.857 4.740 0.000 0.000 0.292 13 N C -0.477 174.865 175.510 -0.281 0.000 1.051 13 N CA -0.686 52.359 53.050 -0.009 0.000 0.917 13 N CB 1.235 39.666 38.487 -0.094 0.000 1.164 13 N HN 0.669 nan 8.380 nan 0.000 0.484 14 N N 0.665 118.779 118.700 -0.977 0.000 2.354 14 N HA -0.065 4.675 4.740 0.000 0.000 0.246 14 N C 1.108 176.375 175.510 -0.405 0.000 1.285 14 N CA -0.478 51.692 53.050 -1.466 0.000 0.925 14 N CB 0.945 38.476 38.487 -1.592 0.000 1.174 14 N HN 0.680 nan 8.380 nan 0.000 0.478 15 W N 0.593 121.676 121.300 -0.361 0.000 2.358 15 W HA -0.205 4.455 4.660 0.000 0.000 0.303 15 W C 1.391 177.894 176.519 -0.027 0.000 1.208 15 W CA 1.766 59.101 57.345 -0.016 0.000 1.274 15 W CB 0.039 29.546 29.460 0.078 0.000 1.138 15 W HN 0.831 nan 8.180 nan 0.000 0.515 16 E N -0.239 119.828 120.200 -0.221 0.000 2.118 16 E HA -0.231 4.119 4.350 0.000 0.000 0.195 16 E C 1.929 178.346 176.600 -0.305 0.000 0.992 16 E CA 2.334 58.560 56.400 -0.291 0.000 0.804 16 E CB -0.278 29.341 29.700 -0.135 0.000 0.741 16 E HN 0.092 nan 8.360 nan 0.000 0.458 17 T N 1.002 115.412 114.554 -0.240 0.000 2.812 17 T HA -0.051 4.299 4.350 0.000 0.000 0.264 17 T C 1.903 176.533 174.700 -0.117 0.000 1.042 17 T CA 1.142 63.155 62.100 -0.145 0.000 1.140 17 T CB -0.117 68.684 68.868 -0.111 0.000 0.870 17 T HN 0.194 nan 8.240 nan 0.000 0.445 18 I N 1.108 121.573 120.570 -0.173 0.000 2.226 18 I HA -0.160 4.010 4.170 0.000 0.000 0.245 18 I C 2.745 178.707 176.117 -0.259 0.000 1.100 18 I CA 1.396 62.625 61.300 -0.118 0.000 1.374 18 I CB -0.407 37.575 38.000 -0.030 0.000 1.057 18 I HN 0.348 nan 8.210 nan 0.000 0.413 19 E N 1.619 121.379 120.200 -0.734 0.000 2.051 19 E HA -0.255 4.096 4.350 0.000 0.000 0.192 19 E C 2.273 178.624 176.600 -0.415 0.000 0.991 19 E CA 1.483 57.454 56.400 -0.714 0.000 0.799 19 E CB -0.056 29.138 29.700 -0.842 0.000 0.748 19 E HN 0.464 nan 8.360 nan 0.000 0.449 20 A N 0.479 123.122 122.820 -0.295 0.000 1.972 20 A HA -0.183 4.137 4.320 0.000 0.000 0.219 20 A C 1.862 179.336 177.584 -0.183 0.000 1.169 20 A CA 1.347 53.261 52.037 -0.204 0.000 0.635 20 A CB -1.119 17.799 19.000 -0.137 0.000 0.810 20 A HN 0.719 nan 8.150 nan 0.000 0.446 21 W N 1.747 122.832 121.300 -0.359 0.000 2.381 21 W HA -0.215 4.445 4.660 0.000 0.000 0.301 21 W C 2.487 178.793 176.519 -0.356 0.000 1.205 21 W CA 2.911 59.997 57.345 -0.431 0.000 1.285 21 W CB -0.559 28.501 29.460 -0.666 0.000 1.133 21 W HN 0.393 nan 8.180 nan 0.000 0.521 22 T N -0.898 113.404 114.554 -0.421 0.000 2.788 22 T HA -0.278 4.072 4.350 0.000 0.000 0.268 22 T C 1.928 176.267 174.700 -0.601 0.000 1.044 22 T CA 1.657 63.362 62.100 -0.657 0.000 1.139 22 T CB -0.629 67.958 68.868 -0.469 0.000 0.867 22 T HN 0.221 nan 8.240 nan 0.000 0.454 23 K N 0.818 120.924 120.400 -0.489 0.000 2.001 23 K HA -0.190 4.130 4.320 0.000 0.000 0.208 23 K C 2.607 179.006 176.600 -0.336 0.000 1.048 23 K CA 1.929 57.996 56.287 -0.366 0.000 0.932 23 K CB -0.347 31.983 32.500 -0.283 0.000 0.715 23 K HN 0.442 nan 8.250 nan 0.000 0.437 24 Q N 0.856 120.448 119.800 -0.347 0.000 2.020 24 Q HA -0.119 4.221 4.340 0.000 0.000 0.202 24 Q C 1.952 177.745 176.000 -0.344 0.000 0.982 24 Q CA 1.894 57.524 55.803 -0.288 0.000 0.838 24 Q CB -0.566 28.030 28.738 -0.236 0.000 0.899 24 Q HN 0.177 nan 8.270 nan 0.000 0.423 25 V N -0.017 119.556 119.914 -0.568 0.000 2.490 25 V HA -0.234 3.886 4.120 0.000 0.000 0.250 25 V C 1.768 177.632 176.094 -0.384 0.000 1.061 25 V CA 2.447 64.427 62.300 -0.533 0.000 1.064 25 V CB -0.567 30.698 31.823 -0.931 0.000 0.670 25 V HN 0.606 nan 8.190 nan 0.000 0.461 26 T N -0.415 113.902 114.554 -0.394 0.000 2.770 26 T HA -0.126 4.224 4.350 0.000 0.000 0.263 26 T C 2.056 176.642 174.700 -0.189 0.000 1.039 26 T CA 1.746 63.688 62.100 -0.264 0.000 1.142 26 T CB -0.271 68.447 68.868 -0.250 0.000 0.868 26 T HN 0.555 nan 8.240 nan 0.000 0.435 27 S N 1.378 116.966 115.700 -0.188 0.000 2.383 27 S HA -0.135 4.335 4.470 0.000 0.000 0.229 27 S C 2.014 176.546 174.600 -0.113 0.000 1.030 27 S CA 1.163 59.283 58.200 -0.134 0.000 1.002 27 S CB -0.284 62.839 63.200 -0.129 0.000 0.829 27 S HN 0.593 nan 8.310 nan 0.000 0.467 28 E N 0.756 120.879 120.200 -0.130 0.000 2.285 28 E HA 0.065 4.415 4.350 0.000 0.000 0.194 28 E C 0.123 176.671 176.600 -0.087 0.000 0.997 28 E CA 0.424 56.766 56.400 -0.098 0.000 0.845 28 E CB 0.101 29.742 29.700 -0.098 0.000 0.782 28 E HN 0.383 nan 8.360 nan 0.000 0.491 29 N N 0.712 119.348 118.700 -0.108 0.000 2.642 29 N HA 0.084 4.825 4.740 0.000 0.000 0.308 29 N C -2.254 173.197 175.510 -0.098 0.000 1.914 29 N CA -0.662 52.331 53.050 -0.096 0.000 0.893 29 N CB 1.219 39.643 38.487 -0.105 0.000 1.322 29 N HN 0.085 nan 8.380 nan 0.000 0.490 30 P HA -0.087 nan 4.420 nan 0.000 0.226 30 P C 0.611 177.868 177.300 -0.072 0.000 1.153 30 P CA 1.098 64.153 63.100 -0.075 0.000 0.777 30 P CB 0.249 31.913 31.700 -0.060 0.000 0.794 31 D N -0.681 119.673 120.400 -0.078 0.000 2.347 31 D HA -0.037 4.604 4.640 0.000 0.000 0.213 31 D C 1.653 177.869 176.300 -0.140 0.000 0.985 31 D CA 0.506 54.453 54.000 -0.088 0.000 0.879 31 D CB -0.555 40.202 40.800 -0.072 0.000 0.919 31 D HN 0.274 nan 8.370 nan 0.000 0.526 32 L N -0.826 120.309 121.223 -0.146 0.000 2.948 32 L HA 0.348 4.688 4.340 0.000 0.000 0.259 32 L C 0.291 177.090 176.870 -0.117 0.000 1.136 32 L CA 0.016 54.745 54.840 -0.185 0.000 0.959 32 L CB 1.090 43.006 42.059 -0.239 0.000 1.370 32 L HN -0.170 nan 8.230 nan 0.000 0.552 33 I N -0.665 119.846 120.570 -0.099 0.000 2.498 33 I HA 0.323 4.493 4.170 0.000 0.000 0.290 33 I C -0.637 175.440 176.117 -0.066 0.000 1.032 33 I CA -0.240 61.012 61.300 -0.081 0.000 1.073 33 I CB 2.228 40.158 38.000 -0.117 0.000 1.251 33 I HN -0.145 nan 8.210 nan 0.000 0.426 34 S N 5.164 120.845 115.700 -0.032 0.000 2.482 34 S HA 0.545 5.015 4.470 0.000 0.000 0.303 34 S C -0.523 174.083 174.600 0.011 0.000 1.091 34 S CA -0.720 57.477 58.200 -0.006 0.000 1.057 34 S CB 2.101 65.322 63.200 0.034 0.000 1.031 34 S HN 0.527 nan 8.310 nan 0.000 0.485 35 R N 1.819 122.318 120.500 -0.001 0.000 2.393 35 R HA 0.594 4.934 4.340 0.000 0.000 0.310 35 R C -0.402 175.954 176.300 0.093 0.000 0.968 35 R CA -0.272 55.842 56.100 0.023 0.000 0.867 35 R CB 0.814 31.073 30.300 -0.068 0.000 1.124 35 R HN 0.819 nan 8.270 nan 0.000 0.450 36 T N 0.164 114.808 114.554 0.150 0.000 2.926 36 T HA 0.772 5.123 4.350 0.000 0.000 0.289 36 T C -0.590 174.245 174.700 0.227 0.000 1.054 36 T CA -0.954 61.250 62.100 0.172 0.000 1.015 36 T CB 1.878 70.845 68.868 0.166 0.000 1.167 36 T HN 0.564 nan 8.240 nan 0.000 0.526 37 A N 0.900 123.824 122.820 0.174 0.000 2.317 37 A HA 0.715 5.035 4.320 0.000 0.000 0.327 37 A C 0.821 178.445 177.584 0.067 0.000 1.178 37 A CA -1.152 50.936 52.037 0.084 0.000 0.817 37 A CB 0.145 19.147 19.000 0.004 0.000 1.189 37 A HN 1.149 nan 8.150 nan 0.000 0.489 38 I N -0.436 120.159 120.570 0.041 0.000 3.976 38 I HA 0.609 4.779 4.170 0.000 0.000 0.337 38 I C 0.523 176.668 176.117 0.047 0.000 1.359 38 I CA 0.227 61.572 61.300 0.075 0.000 1.098 38 I CB 0.140 38.185 38.000 0.075 0.000 1.027 38 I HN 0.756 nan 8.210 nan 0.000 0.394 39 G N 1.056 109.856 108.800 0.000 0.000 2.324 39 G HA2 0.369 4.329 3.960 0.000 0.000 0.293 39 G HA3 0.369 4.329 3.960 0.000 0.000 0.293 39 G C -1.031 173.836 174.900 -0.055 0.000 1.297 39 G CA -0.074 45.015 45.100 -0.018 0.000 0.853 39 G HN 0.240 nan 8.290 nan 0.000 0.535 40 T N -1.809 112.713 114.554 -0.053 0.000 2.887 40 T HA 0.758 5.108 4.350 0.000 0.000 0.288 40 T C 0.702 175.366 174.700 -0.059 0.000 1.021 40 T CA 0.336 62.396 62.100 -0.067 0.000 1.000 40 T CB 1.480 70.314 68.868 -0.057 0.000 1.034 40 T HN 1.540 nan 8.240 nan 0.000 0.467 41 T N -0.075 114.438 114.554 -0.067 0.000 2.754 41 T HA 0.286 4.636 4.350 0.000 0.000 0.286 41 T C 0.919 175.631 174.700 0.020 0.000 0.997 41 T CA -0.702 61.380 62.100 -0.030 0.000 0.982 41 T CB 0.102 68.936 68.868 -0.056 0.000 1.027 41 T HN 0.519 nan 8.240 nan 0.000 0.529 42 F N 0.391 120.302 119.950 -0.064 0.000 2.192 42 F HA 0.059 4.586 4.527 0.000 0.000 0.301 42 F C 1.670 177.447 175.800 -0.039 0.000 1.079 42 F CA 1.368 59.341 58.000 -0.046 0.000 1.303 42 F CB -0.339 38.639 39.000 -0.035 0.000 1.024 42 F HN 0.409 nan 8.300 nan 0.000 0.494 43 L N -0.615 120.601 121.223 -0.012 0.000 2.628 43 L HA 0.300 4.640 4.340 0.000 0.000 0.229 43 L C 1.519 178.339 176.870 -0.084 0.000 1.137 43 L CA 0.543 55.335 54.840 -0.080 0.000 0.909 43 L CB -0.463 41.620 42.059 0.039 0.000 1.137 43 L HN 0.368 nan 8.230 nan 0.000 0.470 44 G N -0.194 108.554 108.800 -0.087 0.000 2.141 44 G HA2 -0.236 3.725 3.960 0.000 0.000 0.231 44 G HA3 -0.236 3.725 3.960 0.000 0.000 0.231 44 G C 0.097 174.981 174.900 -0.026 0.000 0.984 44 G CA -0.377 44.685 45.100 -0.063 0.000 0.660 44 G HN 0.345 nan 8.290 nan 0.000 0.525 45 N N 0.501 119.180 118.700 -0.034 0.000 2.513 45 N HA 0.231 4.971 4.740 0.000 0.000 0.274 45 N C 0.063 175.534 175.510 -0.066 0.000 1.189 45 N CA -0.137 52.909 53.050 -0.007 0.000 0.975 45 N CB 0.381 38.805 38.487 -0.105 0.000 1.157 45 N HN 0.458 nan 8.380 nan 0.000 0.465 46 N N 0.724 119.390 118.700 -0.057 0.000 2.430 46 N HA 0.231 4.971 4.740 0.000 0.000 0.265 46 N C -0.255 174.985 175.510 -0.450 0.000 1.100 46 N CA -0.226 52.630 53.050 -0.322 0.000 0.961 46 N CB 1.107 39.243 38.487 -0.584 0.000 1.075 46 N HN 0.365 nan 8.380 nan 0.000 0.478 47 I N 3.967 124.356 120.570 -0.302 0.000 2.278 47 I HA 0.077 4.247 4.170 0.000 0.000 0.296 47 I C -0.416 175.633 176.117 -0.112 0.000 1.121 47 I CA -0.295 60.907 61.300 -0.164 0.000 1.267 47 I CB -0.487 37.463 38.000 -0.084 0.000 1.447 47 I HN 0.383 nan 8.210 nan 0.000 0.509 48 Y N 5.853 126.273 120.300 0.200 0.000 2.304 48 Y HA 0.414 4.964 4.550 0.000 0.000 0.327 48 Y C 0.020 175.980 175.900 0.100 0.000 1.209 48 Y CA -0.551 57.641 58.100 0.152 0.000 1.299 48 Y CB 0.803 39.371 38.460 0.181 0.000 1.249 48 Y HN 0.382 nan 8.280 nan 0.000 0.519 49 L N 3.696 125.054 121.223 0.224 0.000 2.385 49 L HA 0.569 4.909 4.340 0.000 0.000 0.273 49 L C -1.551 175.393 176.870 0.123 0.000 0.990 49 L CA -0.678 54.224 54.840 0.104 0.000 0.821 49 L CB 1.405 43.435 42.059 -0.048 0.000 1.279 49 L HN 0.524 nan 8.230 nan 0.000 0.412 50 L N 4.692 125.976 121.223 0.102 0.000 2.287 50 L HA 0.502 4.842 4.340 0.000 0.000 0.287 50 L C -0.130 176.802 176.870 0.104 0.000 1.022 50 L CA -0.562 54.324 54.840 0.075 0.000 0.814 50 L CB 1.357 43.440 42.059 0.040 0.000 1.217 50 L HN 0.579 nan 8.230 nan 0.000 0.420 51 K N 3.466 123.921 120.400 0.092 0.000 2.262 51 K HA 0.499 4.819 4.320 0.000 0.000 0.282 51 K C -1.248 175.342 176.600 -0.016 0.000 1.066 51 K CA -0.458 55.836 56.287 0.011 0.000 0.901 51 K CB 1.108 33.632 32.500 0.040 0.000 1.089 51 K HN 0.360 nan 8.250 nan 0.000 0.476 52 V N 3.385 123.308 119.914 0.014 0.000 2.409 52 V HA 0.784 4.904 4.120 0.000 0.000 0.291 52 V C 0.182 176.321 176.094 0.074 0.000 1.020 52 V CA -0.364 61.983 62.300 0.079 0.000 0.848 52 V CB 1.122 33.077 31.823 0.221 0.000 0.990 52 V HN 1.026 nan 8.190 nan 0.000 0.430 53 G N 3.549 112.337 108.800 -0.021 0.000 2.352 53 G HA2 0.243 4.203 3.960 0.000 0.000 0.305 53 G HA3 0.243 4.203 3.960 0.000 0.000 0.305 53 G C -1.527 173.288 174.900 -0.143 0.000 1.537 53 G CA -0.959 44.103 45.100 -0.063 0.000 0.959 53 G HN 0.391 nan 8.290 nan 0.000 0.668 54 K N 1.449 121.751 120.400 -0.164 0.000 2.338 54 K HA 0.384 4.704 4.320 0.000 0.000 0.290 54 K C -2.126 174.429 176.600 -0.075 0.000 1.069 54 K CA -1.648 54.543 56.287 -0.161 0.000 0.941 54 K CB 0.700 33.138 32.500 -0.102 0.000 1.023 54 K HN 0.207 nan 8.250 nan 0.000 0.477 55 P HA 0.133 nan 4.420 nan 0.000 0.267 55 P C -0.275 177.015 177.300 -0.017 0.000 1.200 55 P CA -0.013 63.066 63.100 -0.036 0.000 0.772 55 P CB 0.802 32.485 31.700 -0.028 0.000 0.855 56 G N 1.930 110.726 108.800 -0.006 0.000 2.506 56 G HA2 0.497 4.457 3.960 0.000 0.000 0.292 56 G HA3 0.497 4.457 3.960 0.000 0.000 0.292 56 G C -3.219 171.687 174.900 0.011 0.000 1.425 56 G CA -0.850 44.252 45.100 0.003 0.000 0.788 56 G HN 0.357 nan 8.290 nan 0.000 0.490 57 P HA 0.286 nan 4.420 nan 0.000 0.280 57 P C -0.313 176.998 177.300 0.019 0.000 1.244 57 P CA -0.223 62.887 63.100 0.017 0.000 0.784 57 P CB 0.795 32.503 31.700 0.013 0.000 0.913 58 N N 0.052 118.767 118.700 0.026 0.000 2.735 58 N HA -0.163 4.578 4.740 0.000 0.000 0.248 58 N C -0.475 175.053 175.510 0.029 0.000 1.083 58 N CA 1.032 54.099 53.050 0.028 0.000 0.703 58 N CB -1.367 37.132 38.487 0.021 0.000 1.005 58 N HN 0.587 nan 8.380 nan 0.000 0.550 59 K N 0.624 121.042 120.400 0.029 0.000 2.298 59 K HA 0.290 4.610 4.320 0.000 0.000 0.280 59 K C -2.006 174.616 176.600 0.036 0.000 1.032 59 K CA -1.190 55.109 56.287 0.020 0.000 0.958 59 K CB 0.626 33.125 32.500 -0.002 0.000 0.978 59 K HN 0.006 nan 8.250 nan 0.000 0.472 60 P HA 0.124 nan 4.420 nan 0.000 0.274 60 P C -1.309 176.018 177.300 0.046 0.000 1.256 60 P CA -0.453 62.680 63.100 0.055 0.000 0.795 60 P CB 0.831 32.559 31.700 0.046 0.000 1.038 61 A N 0.827 123.714 122.820 0.113 0.000 2.515 61 A HA 0.759 5.079 4.320 0.000 0.000 0.296 61 A C -1.086 176.613 177.584 0.192 0.000 1.094 61 A CA -0.702 51.415 52.037 0.134 0.000 0.718 61 A CB 1.005 20.223 19.000 0.363 0.000 1.307 61 A HN 0.422 nan 8.150 nan 0.000 0.408 62 I N 0.978 121.645 120.570 0.161 0.000 2.433 62 I HA 0.373 4.543 4.170 0.000 0.000 0.292 62 I C -1.182 175.204 176.117 0.449 0.000 1.001 62 I CA -0.326 61.148 61.300 0.291 0.000 1.119 62 I CB 1.759 39.895 38.000 0.226 0.000 1.289 62 I HN 0.688 nan 8.210 nan 0.000 0.438 63 F N 7.635 127.808 119.950 0.371 0.000 2.420 63 F HA 0.621 5.148 4.527 0.000 0.000 0.342 63 F C -0.333 175.577 175.800 0.183 0.000 1.113 63 F CA -0.506 57.726 58.000 0.388 0.000 1.059 63 F CB 1.336 40.633 39.000 0.495 0.000 1.128 63 F HN 0.376 nan 8.300 nan 0.000 0.475 64 M N 6.706 126.127 119.600 -0.298 0.000 2.267 64 M HA 0.331 4.811 4.480 0.000 0.000 0.289 64 M C -2.092 174.017 176.300 -0.317 0.000 1.043 64 M CA -0.502 54.651 55.300 -0.244 0.000 0.928 64 M CB 1.559 33.989 32.600 -0.282 0.000 1.613 64 M HN 0.714 nan 8.290 nan 0.000 0.450 65 D N 3.259 123.628 120.400 -0.052 0.000 2.350 65 D HA 0.708 5.349 4.640 0.000 0.000 0.238 65 D C -1.331 175.015 176.300 0.076 0.000 0.989 65 D CA -0.474 53.582 54.000 0.093 0.000 0.921 65 D CB 1.882 42.961 40.800 0.466 0.000 1.297 65 D HN 0.619 nan 8.370 nan 0.000 0.490 66 c N -0.310 118.327 118.600 0.062 0.000 2.848 66 c HA 0.898 5.468 4.570 0.000 0.000 0.317 66 c C 1.094 175.099 174.090 -0.142 0.000 1.260 66 c CA 0.072 56.388 56.329 -0.022 0.000 1.656 66 c CB 0.875 43.375 42.510 -0.017 0.000 2.174 66 c HN 1.130 nan 8.230 nan 0.000 0.479 67 G N 0.520 109.103 108.800 -0.362 0.000 2.160 67 G HA2 -0.265 3.695 3.960 0.000 0.000 0.244 67 G HA3 -0.265 3.695 3.960 0.000 0.000 0.244 67 G C 0.343 175.161 174.900 -0.136 0.000 1.022 67 G CA 0.382 45.097 45.100 -0.643 0.000 0.741 67 G HN 0.646 nan 8.290 nan 0.000 0.508 68 F N 0.466 120.243 119.950 -0.289 0.000 2.091 68 F HA 0.038 4.565 4.527 0.000 0.000 0.299 68 F C 1.920 177.626 175.800 -0.157 0.000 1.103 68 F CA 1.982 59.834 58.000 -0.247 0.000 1.228 68 F CB -0.127 38.617 39.000 -0.427 0.000 0.984 68 F HN 0.464 nan 8.300 nan 0.000 0.477 69 H N -1.836 117.353 119.070 0.199 0.000 2.476 69 H HA 0.456 5.012 4.556 0.000 0.000 0.328 69 H C 0.875 176.377 175.328 0.291 0.000 1.073 69 H CA -0.270 55.901 56.048 0.206 0.000 1.229 69 H CB 1.607 31.492 29.762 0.205 0.000 1.432 69 H HN 0.083 nan 8.280 nan 0.000 0.477 70 A N 3.826 126.916 122.820 0.450 0.000 1.902 70 A HA -0.181 4.139 4.320 0.000 0.000 0.217 70 A C 2.158 180.146 177.584 0.673 0.000 1.181 70 A CA 1.403 53.805 52.037 0.608 0.000 0.623 70 A CB -0.287 19.083 19.000 0.617 0.000 0.818 70 A HN 0.859 nan 8.150 nan 0.000 0.443 71 R N 0.175 120.872 120.500 0.327 0.000 2.307 71 R HA 0.048 4.388 4.340 0.000 0.000 0.199 71 R C -0.256 176.129 176.300 0.142 0.000 1.000 71 R CA 0.852 56.995 56.100 0.072 0.000 1.023 71 R CB -0.321 29.762 30.300 -0.362 0.000 0.908 71 R HN 0.478 nan 8.270 nan 0.000 0.473 72 E N 1.112 121.563 120.200 0.418 0.000 2.261 72 E HA -0.006 4.344 4.350 0.000 0.000 0.308 72 E C -0.277 176.713 176.600 0.649 0.000 1.400 72 E CA -0.494 56.223 56.400 0.529 0.000 1.542 72 E CB 0.007 30.016 29.700 0.515 0.000 1.369 72 E HN 0.348 nan 8.360 nan 0.000 0.493 73 W N 0.355 121.735 121.300 0.133 0.000 2.421 73 W HA -0.130 4.530 4.660 0.000 0.000 0.270 73 W C 1.735 178.353 176.519 0.165 0.000 1.233 73 W CA 0.018 57.316 57.345 -0.079 0.000 1.226 73 W CB -0.425 28.655 29.460 -0.632 0.000 1.121 73 W HN 0.422 nan 8.180 nan 0.000 0.579 74 I N -0.108 120.749 120.570 0.478 0.000 2.493 74 I HA -0.209 3.961 4.170 0.000 0.000 0.254 74 I C 2.602 179.011 176.117 0.488 0.000 1.160 74 I CA 1.566 63.193 61.300 0.545 0.000 1.445 74 I CB -0.851 37.402 38.000 0.423 0.000 1.086 74 I HN -0.139 nan 8.210 nan 0.000 0.433 75 S N 0.098 116.086 115.700 0.480 0.000 2.348 75 S HA -0.272 4.198 4.470 0.000 0.000 0.221 75 S C 2.118 176.923 174.600 0.340 0.000 1.033 75 S CA 1.900 60.319 58.200 0.366 0.000 1.010 75 S CB -0.469 62.875 63.200 0.239 0.000 0.891 75 S HN 0.656 nan 8.310 nan 0.000 0.442 76 H N 1.395 120.574 119.070 0.181 0.000 2.352 76 H HA 0.139 4.695 4.556 0.000 0.000 0.299 76 H C 2.418 177.826 175.328 0.135 0.000 1.097 76 H CA 1.373 57.466 56.048 0.074 0.000 1.311 76 H CB -0.958 28.725 29.762 -0.132 0.000 1.377 76 H HN 0.497 nan 8.280 nan 0.000 0.504 77 A N 0.469 123.534 122.820 0.409 0.000 1.933 77 A HA -0.173 4.147 4.320 0.000 0.000 0.218 77 A C 2.177 179.964 177.584 0.339 0.000 1.175 77 A CA 1.465 53.709 52.037 0.346 0.000 0.628 77 A CB -0.943 18.324 19.000 0.444 0.000 0.814 77 A HN 0.422 nan 8.150 nan 0.000 0.444 78 F N 0.042 120.137 119.950 0.242 0.000 2.163 78 F HA -0.157 4.370 4.527 0.000 0.000 0.297 78 F C 2.404 178.362 175.800 0.262 0.000 1.094 78 F CA 1.254 59.389 58.000 0.225 0.000 1.290 78 F CB -0.690 38.388 39.000 0.130 0.000 1.017 78 F HN 0.280 nan 8.300 nan 0.000 0.483 79 c N 0.545 119.152 118.600 0.012 0.000 2.413 79 c HA -0.208 4.362 4.570 0.000 0.000 0.277 79 c C 2.752 176.878 174.090 0.061 0.000 1.265 79 c CA 1.475 57.776 56.329 -0.047 0.000 1.752 79 c CB -1.225 41.316 42.510 0.052 0.000 1.998 79 c HN 0.567 nan 8.230 nan 0.000 0.489 80 Q N -1.214 118.595 119.800 0.016 0.000 2.046 80 Q HA -0.204 4.136 4.340 0.000 0.000 0.200 80 Q C 2.269 178.453 176.000 0.307 0.000 0.975 80 Q CA 1.593 57.333 55.803 -0.104 0.000 0.836 80 Q CB -0.308 28.096 28.738 -0.556 0.000 0.896 80 Q HN 0.828 nan 8.270 nan 0.000 0.428 81 W N 0.634 121.989 121.300 0.092 0.000 2.338 81 W HA -0.251 4.409 4.660 0.000 0.000 0.304 81 W C 1.846 178.302 176.519 -0.106 0.000 1.212 81 W CA 1.301 58.674 57.345 0.046 0.000 1.264 81 W CB -0.465 29.009 29.460 0.024 0.000 1.142 81 W HN 0.177 nan 8.180 nan 0.000 0.512 82 F N 1.023 120.871 119.950 -0.170 0.000 2.095 82 F HA -0.264 4.263 4.527 0.000 0.000 0.298 82 F C 2.194 177.918 175.800 -0.127 0.000 1.104 82 F CA 2.615 60.452 58.000 -0.273 0.000 1.232 82 F CB -0.819 37.851 39.000 -0.550 0.000 0.987 82 F HN -0.310 nan 8.300 nan 0.000 0.475 83 V N 1.056 121.063 119.914 0.154 0.000 2.343 83 V HA -0.282 3.838 4.120 0.000 0.000 0.247 83 V C 2.561 178.647 176.094 -0.013 0.000 1.051 83 V CA 2.228 64.613 62.300 0.141 0.000 1.036 83 V CB -0.843 31.222 31.823 0.404 0.000 0.654 83 V HN 0.348 nan 8.190 nan 0.000 0.451 84 R N 0.400 120.890 120.500 -0.016 0.000 2.070 84 R HA -0.248 4.092 4.340 0.000 0.000 0.233 84 R C 2.372 178.487 176.300 -0.309 0.000 1.137 84 R CA 2.196 58.164 56.100 -0.220 0.000 0.945 84 R CB -0.299 29.613 30.300 -0.647 0.000 0.845 84 R HN 0.579 nan 8.270 nan 0.000 0.430 85 E N 0.317 120.277 120.200 -0.399 0.000 2.085 85 E HA -0.200 4.150 4.350 0.000 0.000 0.194 85 E C 1.688 178.132 176.600 -0.260 0.000 0.994 85 E CA 1.773 57.978 56.400 -0.325 0.000 0.801 85 E CB -0.232 29.306 29.700 -0.269 0.000 0.743 85 E HN 0.471 nan 8.360 nan 0.000 0.453 86 A N 0.367 122.961 122.820 -0.376 0.000 1.865 86 A HA -0.186 4.134 4.320 0.000 0.000 0.217 86 A C 2.523 180.068 177.584 -0.065 0.000 1.191 86 A CA 2.458 54.335 52.037 -0.266 0.000 0.623 86 A CB -1.175 17.606 19.000 -0.365 0.000 0.826 86 A HN 0.427 nan 8.150 nan 0.000 0.444 87 V N -2.475 117.392 119.914 -0.078 0.000 2.719 87 V HA -0.037 4.083 4.120 0.000 0.000 0.252 87 V C 2.182 178.295 176.094 0.032 0.000 1.065 87 V CA 1.554 63.841 62.300 -0.021 0.000 1.086 87 V CB -0.780 31.010 31.823 -0.055 0.000 0.700 87 V HN 0.437 nan 8.190 nan 0.000 0.467 88 L N 1.461 122.670 121.223 -0.022 0.000 2.179 88 L HA -0.025 4.315 4.340 0.000 0.000 0.208 88 L C 2.739 179.662 176.870 0.089 0.000 1.096 88 L CA 1.894 56.732 54.840 -0.003 0.000 0.779 88 L CB -0.678 41.318 42.059 -0.106 0.000 0.922 88 L HN 0.631 nan 8.230 nan 0.000 0.443 89 T N -4.464 110.138 114.554 0.080 0.000 3.060 89 T HA -0.072 4.278 4.350 0.000 0.000 0.249 89 T C 0.574 175.376 174.700 0.169 0.000 1.079 89 T CA -0.304 61.879 62.100 0.139 0.000 1.013 89 T CB -0.417 68.481 68.868 0.051 0.000 0.975 89 T HN 0.106 nan 8.240 nan 0.000 0.518 90 Y N 2.421 122.745 120.300 0.041 0.000 2.632 90 Y HA 0.369 4.919 4.550 0.000 0.000 0.329 90 Y C 1.442 177.248 175.900 -0.157 0.000 1.174 90 Y CA 0.880 58.961 58.100 -0.032 0.000 1.469 90 Y CB -0.159 38.284 38.460 -0.029 0.000 1.242 90 Y HN 0.399 nan 8.280 nan 0.000 0.540 91 G N 3.613 111.821 108.800 -0.987 0.000 2.213 91 G HA2 -0.350 3.610 3.960 0.000 0.000 0.236 91 G HA3 -0.350 3.610 3.960 0.000 0.000 0.236 91 G C 0.306 174.658 174.900 -0.913 0.000 0.991 91 G CA 0.601 45.093 45.100 -1.012 0.000 0.629 91 G HN 0.716 nan 8.290 nan 0.000 0.517 92 Y N -0.341 119.832 120.300 -0.210 0.000 2.736 92 Y HA 0.434 4.984 4.550 0.000 0.000 0.272 92 Y C 1.245 177.072 175.900 -0.122 0.000 1.118 92 Y CA 0.198 58.217 58.100 -0.135 0.000 1.248 92 Y CB 0.453 38.859 38.460 -0.090 0.000 1.437 92 Y HN 0.158 nan 8.280 nan 0.000 0.481 93 E N 1.938 122.160 120.200 0.037 0.000 2.152 93 E HA 0.078 4.428 4.350 0.000 0.000 0.285 93 E C 0.893 177.427 176.600 -0.110 0.000 1.043 93 E CA 0.343 56.736 56.400 -0.011 0.000 0.839 93 E CB 1.513 31.225 29.700 0.020 0.000 1.069 93 E HN 0.395 nan 8.360 nan 0.000 0.399 94 S N 5.063 120.674 115.700 -0.149 0.000 2.370 94 S HA -0.202 4.268 4.470 0.000 0.000 0.226 94 S C 1.520 175.891 174.600 -0.382 0.000 1.033 94 S CA 1.012 59.048 58.200 -0.273 0.000 1.011 94 S CB -0.369 62.644 63.200 -0.311 0.000 0.852 94 S HN 0.646 nan 8.310 nan 0.000 0.457 95 H N 0.417 119.306 119.070 -0.303 0.000 2.299 95 H HA 0.031 4.588 4.556 0.000 0.000 0.302 95 H C 2.213 176.935 175.328 -1.010 0.000 1.078 95 H CA 1.911 57.598 56.048 -0.602 0.000 1.323 95 H CB -0.481 28.985 29.762 -0.494 0.000 1.381 95 H HN 0.487 nan 8.280 nan 0.000 0.498 96 M N 0.813 120.148 119.600 -0.441 0.000 2.229 96 M HA -0.102 4.378 4.480 0.000 0.000 0.264 96 M C 2.016 178.316 176.300 0.000 0.000 1.063 96 M CA 1.364 56.567 55.300 -0.162 0.000 1.114 96 M CB -0.399 32.231 32.600 0.050 0.000 1.387 96 M HN 0.013 nan 8.290 nan 0.000 0.420 97 T N 0.032 114.508 114.554 -0.130 0.000 2.746 97 T HA -0.181 4.169 4.350 0.000 0.000 0.267 97 T C 1.677 176.357 174.700 -0.033 0.000 1.039 97 T CA 1.771 63.770 62.100 -0.169 0.000 1.142 97 T CB -0.287 68.340 68.868 -0.402 0.000 0.866 97 T HN 0.605 nan 8.240 nan 0.000 0.444 98 E N 0.313 120.431 120.200 -0.137 0.000 2.077 98 E HA -0.113 4.237 4.350 0.000 0.000 0.193 98 E C 1.862 178.554 176.600 0.154 0.000 0.989 98 E CA 1.037 57.410 56.400 -0.046 0.000 0.800 98 E CB -0.266 29.357 29.700 -0.128 0.000 0.746 98 E HN 0.632 nan 8.360 nan 0.000 0.452 99 F N 0.663 120.689 119.950 0.127 0.000 2.065 99 F HA -0.234 4.293 4.527 0.000 0.000 0.298 99 F C 2.298 178.135 175.800 0.063 0.000 1.112 99 F CA 0.534 58.609 58.000 0.126 0.000 1.212 99 F CB -0.137 39.049 39.000 0.311 0.000 0.975 99 F HN 0.081 nan 8.300 nan 0.000 0.476 100 L N -0.410 121.033 121.223 0.368 0.000 2.395 100 L HA -0.113 4.227 4.340 0.000 0.000 0.218 100 L C 1.757 178.711 176.870 0.141 0.000 1.130 100 L CA 0.319 55.293 54.840 0.223 0.000 0.826 100 L CB -0.592 41.608 42.059 0.234 0.000 0.941 100 L HN 0.152 nan 8.230 nan 0.000 0.451 101 N N 0.596 119.415 118.700 0.199 0.000 2.207 101 N HA -0.103 4.637 4.740 0.000 0.000 0.182 101 N C 1.715 177.263 175.510 0.064 0.000 1.020 101 N CA 1.161 54.289 53.050 0.130 0.000 0.858 101 N CB 0.074 38.632 38.487 0.120 0.000 0.991 101 N HN 0.302 nan 8.380 nan 0.000 0.427 102 K N -0.218 120.223 120.400 0.069 0.000 2.262 102 K HA 0.104 4.424 4.320 0.000 0.000 0.200 102 K C 0.092 176.691 176.600 -0.002 0.000 1.049 102 K CA 0.456 56.766 56.287 0.038 0.000 0.979 102 K CB 0.235 32.771 32.500 0.060 0.000 0.773 102 K HN 0.115 nan 8.250 nan 0.000 0.474 103 L N -2.602 118.593 121.223 -0.048 0.000 2.341 103 L HA 0.565 4.906 4.340 0.000 0.000 0.254 103 L C -1.382 175.357 176.870 -0.219 0.000 1.040 103 L CA -1.112 53.647 54.840 -0.134 0.000 0.837 103 L CB 1.131 43.069 42.059 -0.200 0.000 1.425 103 L HN -0.285 nan 8.230 nan 0.000 0.414 104 D N 0.441 120.690 120.400 -0.251 0.000 2.185 104 D HA 0.470 5.111 4.640 0.000 0.000 0.247 104 D C -1.259 174.815 176.300 -0.378 0.000 1.027 104 D CA 0.267 54.087 54.000 -0.301 0.000 0.861 104 D CB 1.865 42.454 40.800 -0.352 0.000 1.202 104 D HN 0.398 nan 8.370 nan 0.000 0.453 105 F N 1.423 121.332 119.950 -0.069 0.000 2.391 105 F HA 0.238 4.765 4.527 0.000 0.000 0.359 105 F C 0.196 175.925 175.800 -0.119 0.000 1.122 105 F CA -0.843 57.147 58.000 -0.016 0.000 1.120 105 F CB 0.672 39.760 39.000 0.148 0.000 1.142 105 F HN 0.182 nan 8.300 nan 0.000 0.483 106 Y N 3.131 123.535 120.300 0.173 0.000 2.452 106 Y HA 0.418 4.969 4.550 0.000 0.000 0.348 106 Y C -0.136 175.588 175.900 -0.294 0.000 0.985 106 Y CA -0.696 57.394 58.100 -0.016 0.000 1.214 106 Y CB 0.797 39.304 38.460 0.078 0.000 1.136 106 Y HN 0.181 nan 8.280 nan 0.000 0.523 107 V N 6.349 126.234 119.914 -0.049 0.000 2.384 107 V HA 0.253 4.373 4.120 0.000 0.000 0.287 107 V C -0.357 175.679 176.094 -0.097 0.000 1.020 107 V CA -0.911 61.310 62.300 -0.132 0.000 0.850 107 V CB 1.718 33.545 31.823 0.008 0.000 0.987 107 V HN 0.619 nan 8.190 nan 0.000 0.436 108 L N 8.455 129.578 121.223 -0.166 0.000 2.297 108 L HA 0.446 4.786 4.340 0.000 0.000 0.277 108 L C -1.306 175.610 176.870 0.076 0.000 1.040 108 L CA -1.821 53.016 54.840 -0.006 0.000 0.867 108 L CB 2.353 44.432 42.059 0.034 0.000 1.244 108 L HN 0.442 nan 8.230 nan 0.000 0.433 109 P HA -0.068 nan 4.420 nan 0.000 0.217 109 P C -0.002 177.364 177.300 0.111 0.000 1.151 109 P CA 0.800 64.009 63.100 0.180 0.000 0.828 109 P CB 0.525 32.424 31.700 0.332 0.000 0.788 110 V N 0.672 120.672 119.914 0.144 0.000 2.577 110 V HA 0.098 4.218 4.120 0.000 0.000 0.294 110 V C 0.988 177.060 176.094 -0.038 0.000 1.052 110 V CA -0.427 61.872 62.300 -0.002 0.000 0.891 110 V CB 1.729 33.589 31.823 0.061 0.000 1.017 110 V HN -0.145 nan 8.190 nan 0.000 0.436 111 L N 4.031 125.216 121.223 -0.063 0.000 2.049 111 L HA 0.263 4.603 4.340 0.000 0.000 0.203 111 L C 1.396 178.172 176.870 -0.156 0.000 1.074 111 L CA 1.830 56.610 54.840 -0.101 0.000 0.749 111 L CB -0.121 41.830 42.059 -0.181 0.000 0.907 111 L HN 0.713 nan 8.230 nan 0.000 0.439 112 N N 0.248 118.872 118.700 -0.127 0.000 3.188 112 N HA 0.099 4.839 4.740 0.000 0.000 0.279 112 N C 0.909 176.416 175.510 -0.005 0.000 1.213 112 N CA 0.188 53.208 53.050 -0.049 0.000 1.138 112 N CB -0.329 38.182 38.487 0.041 0.000 1.417 112 N HN 0.405 nan 8.380 nan 0.000 0.526 113 I N 0.079 120.543 120.570 -0.176 0.000 2.252 113 I HA -0.205 3.965 4.170 0.000 0.000 0.245 113 I C 1.330 177.369 176.117 -0.130 0.000 1.102 113 I CA 0.754 61.841 61.300 -0.354 0.000 1.385 113 I CB 0.027 37.484 38.000 -0.905 0.000 1.064 113 I HN 0.270 nan 8.210 nan 0.000 0.414 114 D N 1.136 121.501 120.400 -0.059 0.000 2.104 114 D HA -0.154 4.486 4.640 0.000 0.000 0.194 114 D C 2.244 178.639 176.300 0.157 0.000 0.994 114 D CA 1.747 55.771 54.000 0.041 0.000 0.830 114 D CB -0.680 40.160 40.800 0.067 0.000 0.959 114 D HN 0.407 nan 8.370 nan 0.000 0.452 115 G N -0.308 108.639 108.800 0.245 0.000 2.418 115 G HA2 -0.311 3.649 3.960 0.000 0.000 0.217 115 G HA3 -0.311 3.649 3.960 0.000 0.000 0.217 115 G C 1.598 176.818 174.900 0.534 0.000 1.158 115 G CA 0.588 45.960 45.100 0.453 0.000 0.771 115 G HN 0.237 nan 8.290 nan 0.000 0.545 116 Y N 1.426 121.917 120.300 0.318 0.000 2.097 116 Y HA -0.123 4.427 4.550 0.000 0.000 0.282 116 Y C 2.635 178.756 175.900 0.367 0.000 1.152 116 Y CA 1.325 59.632 58.100 0.346 0.000 1.136 116 Y CB -0.385 38.218 38.460 0.239 0.000 0.975 116 Y HN 0.191 nan 8.280 nan 0.000 0.498 117 I N -1.195 119.510 120.570 0.224 0.000 2.208 117 I HA -0.378 3.792 4.170 0.000 0.000 0.245 117 I C 2.128 178.375 176.117 0.216 0.000 1.097 117 I CA 1.808 63.187 61.300 0.132 0.000 1.363 117 I CB -0.619 37.456 38.000 0.126 0.000 1.051 117 I HN 0.238 nan 8.210 nan 0.000 0.413 118 Y N 1.829 122.192 120.300 0.106 0.000 2.274 118 Y HA -0.290 4.260 4.550 0.000 0.000 0.290 118 Y C 2.882 178.859 175.900 0.128 0.000 1.145 118 Y CA 2.000 60.123 58.100 0.037 0.000 1.203 118 Y CB -0.459 37.911 38.460 -0.149 0.000 0.984 118 Y HN 0.315 nan 8.280 nan 0.000 0.533 119 T N -4.117 110.638 114.554 0.334 0.000 2.995 119 T HA -0.197 4.153 4.350 0.000 0.000 0.269 119 T C 1.479 176.322 174.700 0.239 0.000 1.091 119 T CA 1.113 63.399 62.100 0.310 0.000 1.128 119 T CB -0.720 68.479 68.868 0.552 0.000 0.891 119 T HN 0.450 nan 8.240 nan 0.000 0.492 120 W N 2.169 123.506 121.300 0.061 0.000 2.737 120 W HA 0.169 4.829 4.660 0.000 0.000 0.262 120 W C 2.720 179.227 176.519 -0.020 0.000 1.282 120 W CA 1.020 58.379 57.345 0.023 0.000 1.386 120 W CB 0.027 29.384 29.460 -0.172 0.000 1.099 120 W HN 0.505 nan 8.180 nan 0.000 0.621 121 T N -4.685 109.932 114.554 0.105 0.000 3.026 121 T HA 0.170 4.521 4.350 0.000 0.000 0.245 121 T C 1.619 176.231 174.700 -0.148 0.000 1.004 121 T CA 0.472 62.573 62.100 0.002 0.000 1.069 121 T CB 0.188 69.060 68.868 0.006 0.000 1.005 121 T HN -0.244 nan 8.240 nan 0.000 0.472 122 K N 0.607 120.787 120.400 -0.366 0.000 2.412 122 K HA 0.322 4.642 4.320 0.000 0.000 0.201 122 K C -0.057 176.301 176.600 -0.403 0.000 1.275 122 K CA 0.265 56.246 56.287 -0.510 0.000 0.910 122 K CB 0.422 32.293 32.500 -1.049 0.000 1.346 122 K HN 0.311 nan 8.250 nan 0.000 0.490 123 N N 0.965 119.416 118.700 -0.415 0.000 2.664 123 N HA 0.084 4.825 4.740 0.000 0.000 0.268 123 N C 0.108 175.635 175.510 0.029 0.000 1.222 123 N CA -0.001 52.978 53.050 -0.119 0.000 0.805 123 N CB 1.313 39.824 38.487 0.040 0.000 1.399 123 N HN -0.194 nan 8.380 nan 0.000 0.547 124 R N 2.928 123.404 120.500 -0.040 0.000 2.200 124 R HA 0.125 4.465 4.340 0.000 0.000 0.234 124 R C 0.888 177.142 176.300 -0.075 0.000 1.127 124 R CA 1.591 57.623 56.100 -0.113 0.000 0.989 124 R CB 0.010 30.145 30.300 -0.274 0.000 0.869 124 R HN 0.548 nan 8.270 nan 0.000 0.459 125 M N -0.428 119.182 119.600 0.018 0.000 2.453 125 M HA 0.078 4.559 4.480 0.000 0.000 0.239 125 M C -0.352 175.991 176.300 0.071 0.000 1.151 125 M CA -0.328 54.970 55.300 -0.004 0.000 0.989 125 M CB -0.620 31.993 32.600 0.022 0.000 1.548 125 M HN 0.198 nan 8.290 nan 0.000 0.479 126 W N 1.732 123.060 121.300 0.047 0.000 2.158 126 W HA 0.035 4.695 4.660 0.000 0.000 0.339 126 W C 1.010 177.572 176.519 0.072 0.000 1.294 126 W CA 0.523 57.944 57.345 0.126 0.000 1.231 126 W CB 0.855 30.521 29.460 0.342 0.000 1.143 126 W HN 0.310 nan 8.180 nan 0.000 0.571 127 R N 2.676 122.746 120.500 -0.717 0.000 2.302 127 R HA 0.100 4.440 4.340 0.000 0.000 0.187 127 R C 0.522 176.654 176.300 -0.280 0.000 0.904 127 R CA 0.109 55.962 56.100 -0.412 0.000 1.105 127 R CB 0.199 30.215 30.300 -0.473 0.000 1.239 127 R HN 0.320 nan 8.270 nan 0.000 0.620 128 K N 0.909 120.915 120.400 -0.656 0.000 2.386 128 K HA 0.114 4.434 4.320 0.000 0.000 0.249 128 K C 0.442 177.177 176.600 0.225 0.000 1.055 128 K CA 0.254 56.449 56.287 -0.152 0.000 0.930 128 K CB 0.449 32.831 32.500 -0.197 0.000 1.230 128 K HN 0.181 nan 8.250 nan 0.000 0.507 129 T N -1.074 113.614 114.554 0.224 0.000 2.801 129 T HA 0.185 4.535 4.350 0.000 0.000 0.324 129 T C 0.791 175.657 174.700 0.276 0.000 1.088 129 T CA -0.411 61.819 62.100 0.216 0.000 0.975 129 T CB 0.478 69.382 68.868 0.060 0.000 1.316 129 T HN 0.338 nan 8.240 nan 0.000 0.533 130 R N 0.276 120.807 120.500 0.051 0.000 2.600 130 R HA 0.273 4.613 4.340 0.000 0.000 0.392 130 R C 0.554 176.652 176.300 -0.337 0.000 1.032 130 R CA -0.226 55.809 56.100 -0.109 0.000 1.139 130 R CB -0.173 30.050 30.300 -0.127 0.000 1.400 130 R HN 0.852 nan 8.270 nan 0.000 0.566 131 S N 0.460 115.798 115.700 -0.602 0.000 2.585 131 S HA 0.186 4.656 4.470 0.000 0.000 0.273 131 S C 0.743 174.871 174.600 -0.786 0.000 1.339 131 S CA -0.420 56.867 58.200 -1.522 0.000 1.028 131 S CB 1.137 63.694 63.200 -1.071 0.000 0.906 131 S HN 0.262 nan 8.310 nan 0.000 0.528 132 T N 0.553 114.674 114.554 -0.722 0.000 2.882 132 T HA 0.412 4.763 4.350 0.000 0.000 0.287 132 T C -0.420 174.208 174.700 -0.120 0.000 1.014 132 T CA -0.931 61.045 62.100 -0.207 0.000 1.049 132 T CB 0.120 68.990 68.868 0.003 0.000 1.001 132 T HN 0.686 nan 8.240 nan 0.000 0.525 133 N N 0.501 119.169 118.700 -0.055 0.000 2.314 133 N HA 0.501 5.241 4.740 0.000 0.000 0.294 133 N C -0.514 174.988 175.510 -0.012 0.000 1.029 133 N CA -0.571 52.466 53.050 -0.021 0.000 0.845 133 N CB 2.042 40.492 38.487 -0.062 0.000 1.321 133 N HN 0.999 nan 8.380 nan 0.000 0.481 134 A N 0.452 123.278 122.820 0.011 0.000 2.540 134 A HA 0.438 4.758 4.320 0.000 0.000 0.239 134 A C 1.338 178.920 177.584 -0.004 0.000 1.061 134 A CA 0.955 53.000 52.037 0.012 0.000 0.758 134 A CB -0.521 18.494 19.000 0.026 0.000 0.991 134 A HN 1.008 nan 8.150 nan 0.000 0.502 135 G N 0.676 109.474 108.800 -0.004 0.000 2.148 135 G HA2 -0.050 3.910 3.960 0.000 0.000 0.254 135 G HA3 -0.050 3.910 3.960 0.000 0.000 0.254 135 G C 0.409 175.296 174.900 -0.021 0.000 0.981 135 G CA 1.108 46.202 45.100 -0.010 0.000 0.670 135 G HN 2.130 nan 8.290 nan 0.000 0.528 136 T N -1.968 112.569 114.554 -0.028 0.000 2.840 136 T HA 0.578 4.929 4.350 0.000 0.000 0.317 136 T C 1.302 175.984 174.700 -0.030 0.000 1.401 136 T CA 1.087 63.165 62.100 -0.037 0.000 1.028 136 T CB 1.044 69.871 68.868 -0.067 0.000 1.317 136 T HN 0.888 nan 8.240 nan 0.000 0.495 137 T N -0.372 114.168 114.554 -0.024 0.000 3.100 137 T HA 0.185 4.535 4.350 0.000 0.000 0.253 137 T C 1.054 175.742 174.700 -0.020 0.000 1.118 137 T CA 0.037 62.127 62.100 -0.017 0.000 1.058 137 T CB -0.759 68.104 68.868 -0.007 0.000 0.953 137 T HN 0.584 nan 8.240 nan 0.000 0.515 138 c N 2.856 121.439 118.600 -0.027 0.000 2.653 138 c HA 0.460 5.030 4.570 0.000 0.000 0.421 138 c C 0.539 174.623 174.090 -0.010 0.000 1.334 138 c CA -1.050 55.274 56.329 -0.009 0.000 1.885 138 c CB -0.980 41.506 42.510 -0.040 0.000 2.645 138 c HN 0.471 nan 8.230 nan 0.000 0.601 139 I N 2.745 123.349 120.570 0.057 0.000 2.493 139 I HA 0.692 4.862 4.170 0.000 0.000 0.298 139 I C 0.596 176.842 176.117 0.215 0.000 0.998 139 I CA 0.620 61.944 61.300 0.040 0.000 1.137 139 I CB 0.667 38.606 38.000 -0.102 0.000 1.310 139 I HN 1.020 nan 8.210 nan 0.000 0.445 140 G N 4.014 112.890 108.800 0.127 0.000 2.697 140 G HA2 -0.046 3.914 3.960 0.000 0.000 0.686 140 G HA3 -0.046 3.914 3.960 0.000 0.000 0.686 140 G C -0.725 174.308 174.900 0.223 0.000 1.179 140 G CA -0.950 44.278 45.100 0.212 0.000 0.765 140 G HN 0.648 nan 8.290 nan 0.000 0.649 141 T N 1.259 115.911 114.554 0.163 0.000 2.887 141 T HA 0.537 4.887 4.350 0.000 0.000 0.288 141 T C -0.495 174.263 174.700 0.096 0.000 1.021 141 T CA -0.421 61.769 62.100 0.149 0.000 1.000 141 T CB 1.855 70.735 68.868 0.020 0.000 1.034 141 T HN 0.700 nan 8.240 nan 0.000 0.467 142 D N 3.317 123.774 120.400 0.094 0.000 2.344 142 D HA 0.168 4.808 4.640 0.000 0.000 0.253 142 D C -1.146 175.281 176.300 0.213 0.000 1.255 142 D CA -2.197 51.904 54.000 0.169 0.000 0.894 142 D CB 1.302 42.201 40.800 0.166 0.000 1.067 142 D HN 0.103 nan 8.370 nan 0.000 0.492 143 P HA -0.138 nan 4.420 nan 0.000 0.219 143 P C 0.709 178.314 177.300 0.508 0.000 1.146 143 P CA 0.702 63.918 63.100 0.193 0.000 0.808 143 P CB 0.415 32.084 31.700 -0.052 0.000 0.779 144 N N -0.498 118.547 118.700 0.575 0.000 2.313 144 N HA 0.019 4.760 4.740 0.000 0.000 0.207 144 N C 0.913 176.673 175.510 0.417 0.000 1.141 144 N CA 0.081 53.475 53.050 0.573 0.000 0.830 144 N CB -0.174 38.587 38.487 0.456 0.000 1.008 144 N HN -0.120 nan 8.380 nan 0.000 0.481 145 R N -0.817 119.899 120.500 0.359 0.000 2.535 145 R HA 0.233 4.573 4.340 0.000 0.000 0.323 145 R C 0.401 176.891 176.300 0.317 0.000 0.979 145 R CA -0.066 56.182 56.100 0.247 0.000 1.120 145 R CB -0.323 30.040 30.300 0.106 0.000 1.306 145 R HN 0.252 nan 8.270 nan 0.000 0.540 146 N N 0.036 118.956 118.700 0.368 0.000 2.203 146 N HA 0.108 4.848 4.740 0.000 0.000 0.207 146 N C -0.636 174.867 175.510 -0.012 0.000 1.130 146 N CA -0.034 53.154 53.050 0.230 0.000 0.861 146 N CB 0.449 38.928 38.487 -0.013 0.000 1.005 146 N HN -0.107 nan 8.380 nan 0.000 0.507 147 F N 0.641 120.671 119.950 0.133 0.000 2.408 147 F HA 0.203 4.731 4.527 0.000 0.000 0.325 147 F C 0.975 176.789 175.800 0.024 0.000 1.082 147 F CA -0.807 57.155 58.000 -0.064 0.000 1.032 147 F CB 0.689 39.667 39.000 -0.036 0.000 1.259 147 F HN -0.152 nan 8.300 nan 0.000 0.503 148 D N 1.696 122.134 120.400 0.062 0.000 2.688 148 D HA 0.384 5.025 4.640 0.000 0.000 0.228 148 D C -0.995 175.505 176.300 0.332 0.000 1.116 148 D CA 0.236 54.326 54.000 0.150 0.000 1.023 148 D CB -0.446 40.415 40.800 0.102 0.000 1.100 148 D HN 0.524 nan 8.370 nan 0.000 0.487 149 A N 0.668 123.634 122.820 0.243 0.000 2.457 149 A HA 0.587 4.907 4.320 0.000 0.000 0.283 149 A C 0.976 178.252 177.584 -0.513 0.000 1.166 149 A CA -0.350 51.672 52.037 -0.026 0.000 0.740 149 A CB 0.857 20.059 19.000 0.337 0.000 1.181 149 A HN 0.345 nan 8.150 nan 0.000 0.446 150 G N 1.320 109.551 108.800 -0.947 0.000 2.441 150 G HA2 -0.275 3.685 3.960 0.000 0.000 0.298 150 G HA3 -0.275 3.685 3.960 0.000 0.000 0.298 150 G C 0.264 175.068 174.900 -0.160 0.000 0.949 150 G CA 0.835 45.559 45.100 -0.626 0.000 1.072 150 G HN 1.575 nan 8.290 nan 0.000 0.512 151 W N -0.669 120.524 121.300 -0.177 0.000 2.347 151 W HA 0.316 4.976 4.660 0.000 0.000 0.333 151 W C 1.243 177.726 176.519 -0.060 0.000 1.383 151 W CA 0.417 57.713 57.345 -0.083 0.000 1.283 151 W CB -0.058 29.360 29.460 -0.071 0.000 1.253 151 W HN 0.928 nan 8.180 nan 0.000 0.563 152 c N 5.158 123.233 118.600 -0.874 0.000 4.331 152 c HA -0.302 4.268 4.570 0.000 0.000 0.293 152 c C 1.987 175.806 174.090 -0.451 0.000 1.436 152 c CA 1.990 57.765 56.329 -0.922 0.000 1.993 152 c CB -2.526 38.956 42.510 -1.713 0.000 1.266 152 c HN 0.936 nan 8.230 nan 0.000 0.795 153 T N -4.299 110.105 114.554 -0.249 0.000 3.051 153 T HA 0.337 4.687 4.350 0.000 0.000 0.255 153 T C 0.584 175.233 174.700 -0.086 0.000 1.085 153 T CA 1.258 63.279 62.100 -0.131 0.000 1.109 153 T CB 0.497 69.325 68.868 -0.066 0.000 0.921 153 T HN 0.936 nan 8.240 nan 0.000 0.488 154 T N -0.871 113.636 114.554 -0.078 0.000 2.957 154 T HA 0.476 4.826 4.350 0.000 0.000 0.336 154 T C 0.452 175.131 174.700 -0.035 0.000 1.462 154 T CA 0.376 62.450 62.100 -0.043 0.000 1.073 154 T CB 0.887 69.745 68.868 -0.017 0.000 1.319 154 T HN 0.926 nan 8.240 nan 0.000 0.485 155 G N 1.476 110.259 108.800 -0.028 0.000 2.179 155 G HA2 0.174 4.134 3.960 0.000 0.000 0.257 155 G HA3 0.174 4.134 3.960 0.000 0.000 0.257 155 G C 0.225 175.112 174.900 -0.022 0.000 1.010 155 G CA 0.480 45.575 45.100 -0.008 0.000 0.736 155 G HN 1.453 nan 8.290 nan 0.000 0.513 156 A N -1.426 121.355 122.820 -0.065 0.000 2.527 156 A HA 0.951 5.271 4.320 0.000 0.000 0.293 156 A C -0.117 177.413 177.584 -0.090 0.000 1.117 156 A CA 0.476 52.460 52.037 -0.087 0.000 0.723 156 A CB 1.732 20.630 19.000 -0.170 0.000 1.313 156 A HN 1.662 nan 8.150 nan 0.000 0.411 157 S N -0.839 114.830 115.700 -0.052 0.000 2.513 157 S HA 0.532 5.002 4.470 0.000 0.000 0.299 157 S C 0.773 175.421 174.600 0.080 0.000 1.087 157 S CA 0.310 58.512 58.200 0.003 0.000 1.012 157 S CB 1.215 64.436 63.200 0.034 0.000 1.044 157 S HN 1.435 nan 8.310 nan 0.000 0.485 158 T N 0.056 114.649 114.554 0.065 0.000 3.129 158 T HA 0.169 4.519 4.350 0.000 0.000 0.251 158 T C 0.135 174.939 174.700 0.175 0.000 1.117 158 T CA -0.111 62.077 62.100 0.148 0.000 1.034 158 T CB -0.251 68.644 68.868 0.045 0.000 0.968 158 T HN 0.496 nan 8.240 nan 0.000 0.526 159 D N 2.751 123.200 120.400 0.083 0.000 2.313 159 D HA 0.237 4.877 4.640 0.000 0.000 0.239 159 D C -1.494 174.599 176.300 -0.346 0.000 1.142 159 D CA -2.643 51.301 54.000 -0.094 0.000 0.847 159 D CB 2.079 42.844 40.800 -0.059 0.000 1.082 159 D HN -0.006 nan 8.370 nan 0.000 0.480 160 P HA -0.076 nan 4.420 nan 0.000 0.225 160 P C 1.000 178.031 177.300 -0.448 0.000 1.148 160 P CA 0.524 62.891 63.100 -1.221 0.000 0.779 160 P CB 0.143 31.321 31.700 -0.871 0.000 0.780 161 c N -0.996 117.461 118.600 -0.239 0.000 2.594 161 c HA 0.163 4.733 4.570 0.000 0.000 0.265 161 c C 0.924 174.980 174.090 -0.056 0.000 1.351 161 c CA -0.141 56.130 56.329 -0.098 0.000 1.744 161 c CB -1.283 41.187 42.510 -0.067 0.000 1.890 161 c HN 0.195 nan 8.230 nan 0.000 0.551 162 D N 0.990 121.358 120.400 -0.053 0.000 2.312 162 D HA 0.105 4.745 4.640 0.000 0.000 0.248 162 D C 1.091 177.373 176.300 -0.029 0.000 1.086 162 D CA -0.127 53.856 54.000 -0.027 0.000 0.948 162 D CB 0.512 41.309 40.800 -0.005 0.000 1.162 162 D HN 0.163 nan 8.370 nan 0.000 0.446 163 E N -0.202 119.952 120.200 -0.075 0.000 2.268 163 E HA -0.083 4.267 4.350 0.000 0.000 0.195 163 E C 1.087 177.644 176.600 -0.072 0.000 0.995 163 E CA 0.902 57.221 56.400 -0.135 0.000 0.836 163 E CB -0.082 29.523 29.700 -0.159 0.000 0.763 163 E HN 0.517 nan 8.360 nan 0.000 0.491 164 T N -2.053 112.493 114.554 -0.015 0.000 3.248 164 T HA 0.055 4.405 4.350 0.000 0.000 0.271 164 T C 0.251 174.991 174.700 0.067 0.000 1.005 164 T CA -0.710 61.404 62.100 0.023 0.000 0.902 164 T CB -0.708 68.158 68.868 -0.003 0.000 1.102 164 T HN -0.061 nan 8.240 nan 0.000 0.548 165 Y N 2.331 122.611 120.300 -0.034 0.000 2.805 165 Y HA 0.186 4.736 4.550 0.000 0.000 0.331 165 Y C 1.512 177.424 175.900 0.021 0.000 1.241 165 Y CA -1.453 56.635 58.100 -0.020 0.000 1.546 165 Y CB 0.282 38.734 38.460 -0.012 0.000 1.248 165 Y HN 0.540 nan 8.280 nan 0.000 0.559 166 c N 4.359 122.666 118.600 -0.488 0.000 2.626 166 c HA 0.672 5.242 4.570 0.000 0.000 0.266 166 c C 1.064 174.980 174.090 -0.289 0.000 1.317 166 c CA 0.033 56.147 56.329 -0.359 0.000 1.716 166 c CB -1.561 40.638 42.510 -0.520 0.000 1.819 166 c HN 1.445 nan 8.230 nan 0.000 0.578 167 G N 1.051 109.169 108.800 -1.136 0.000 2.712 167 G HA2 -0.030 3.931 3.960 0.000 0.000 0.683 167 G HA3 -0.030 3.931 3.960 0.000 0.000 0.683 167 G C 0.522 175.388 174.900 -0.056 0.000 1.320 167 G CA 0.315 45.063 45.100 -0.586 0.000 0.847 167 G HN 1.183 nan 8.290 nan 0.000 0.553 168 S N -0.620 115.129 115.700 0.082 0.000 2.406 168 S HA 0.549 5.019 4.470 0.000 0.000 0.228 168 S C 1.176 175.834 174.600 0.098 0.000 1.020 168 S CA 1.932 60.229 58.200 0.162 0.000 0.965 168 S CB 0.078 63.331 63.200 0.088 0.000 0.798 168 S HN 2.509 nan 8.310 nan 0.000 0.488 169 A N 0.117 122.805 122.820 -0.219 0.000 2.601 169 A HA 0.776 5.096 4.320 0.000 0.000 0.291 169 A C -0.544 176.294 177.584 -1.244 0.000 1.075 169 A CA -0.566 50.928 52.037 -0.904 0.000 0.671 169 A CB 0.239 18.934 19.000 -0.508 0.000 1.277 169 A HN 1.008 nan 8.150 nan 0.000 0.417 170 A N 0.338 122.046 122.820 -1.855 0.000 2.565 170 A HA 0.464 4.785 4.320 0.000 0.000 0.237 170 A C 0.689 177.846 177.584 -0.712 0.000 1.053 170 A CA 1.247 52.510 52.037 -1.290 0.000 0.755 170 A CB -0.771 17.656 19.000 -0.956 0.000 0.980 170 A HN 1.444 nan 8.150 nan 0.000 0.506 171 E N 0.673 120.501 120.200 -0.620 0.000 2.971 171 E HA -0.258 4.093 4.350 0.000 0.000 0.278 171 E C 1.185 177.559 176.600 -0.376 0.000 1.009 171 E CA 0.801 56.878 56.400 -0.538 0.000 0.862 171 E CB -2.098 27.299 29.700 -0.505 0.000 1.436 171 E HN 1.078 nan 8.360 nan 0.000 0.434 172 S N -0.462 115.036 115.700 -0.338 0.000 2.447 172 S HA -0.107 4.363 4.470 0.000 0.000 0.233 172 S C 0.793 175.298 174.600 -0.157 0.000 1.006 172 S CA 0.616 58.685 58.200 -0.218 0.000 0.957 172 S CB 0.218 63.311 63.200 -0.178 0.000 0.773 172 S HN 0.175 nan 8.310 nan 0.000 0.507 173 E N 1.638 121.724 120.200 -0.190 0.000 2.259 173 E HA 0.293 4.644 4.350 0.000 0.000 0.281 173 E C 0.527 177.043 176.600 -0.140 0.000 1.027 173 E CA -0.256 56.062 56.400 -0.138 0.000 0.838 173 E CB 1.097 30.706 29.700 -0.151 0.000 1.066 173 E HN 0.345 nan 8.360 nan 0.000 0.401 174 K N 1.920 122.284 120.400 -0.060 0.000 2.074 174 K HA -0.229 4.091 4.320 0.000 0.000 0.209 174 K C 1.420 177.961 176.600 -0.098 0.000 1.048 174 K CA 1.629 57.880 56.287 -0.060 0.000 0.926 174 K CB 0.128 32.626 32.500 -0.003 0.000 0.713 174 K HN 0.322 nan 8.250 nan 0.000 0.444 175 E N -0.301 119.835 120.200 -0.106 0.000 2.106 175 E HA -0.133 4.217 4.350 0.000 0.000 0.192 175 E C 2.086 178.583 176.600 -0.171 0.000 0.984 175 E CA 1.820 58.144 56.400 -0.125 0.000 0.806 175 E CB -0.292 29.325 29.700 -0.138 0.000 0.750 175 E HN 0.478 nan 8.360 nan 0.000 0.458 176 T N -1.112 113.275 114.554 -0.278 0.000 2.942 176 T HA -0.028 4.322 4.350 0.000 0.000 0.265 176 T C 1.854 176.249 174.700 -0.509 0.000 1.062 176 T CA 1.001 62.809 62.100 -0.487 0.000 1.139 176 T CB -0.055 68.286 68.868 -0.877 0.000 0.883 176 T HN -0.081 nan 8.240 nan 0.000 0.468 177 K N 2.495 122.671 120.400 -0.373 0.000 2.026 177 K HA 0.184 4.504 4.320 0.000 0.000 0.208 177 K C 2.466 178.966 176.600 -0.167 0.000 1.048 177 K CA 1.599 57.714 56.287 -0.287 0.000 0.929 177 K CB -1.155 31.220 32.500 -0.208 0.000 0.713 177 K HN 0.377 nan 8.250 nan 0.000 0.439 178 A N 0.882 123.638 122.820 -0.105 0.000 1.908 178 A HA -0.146 4.174 4.320 0.000 0.000 0.218 178 A C 2.328 179.940 177.584 0.048 0.000 1.181 178 A CA 1.776 53.802 52.037 -0.019 0.000 0.627 178 A CB -0.764 18.228 19.000 -0.014 0.000 0.818 178 A HN 0.433 nan 8.150 nan 0.000 0.445 179 L N -0.998 120.249 121.223 0.041 0.000 2.072 179 L HA -0.054 4.286 4.340 0.000 0.000 0.205 179 L C 2.828 179.763 176.870 0.107 0.000 1.079 179 L CA 1.365 56.291 54.840 0.144 0.000 0.752 179 L CB -0.390 41.823 42.059 0.255 0.000 0.906 179 L HN 0.380 nan 8.230 nan 0.000 0.436 180 A N -0.290 122.496 122.820 -0.057 0.000 1.908 180 A HA -0.263 4.057 4.320 0.000 0.000 0.218 180 A C 1.881 179.489 177.584 0.041 0.000 1.181 180 A CA 2.038 53.929 52.037 -0.243 0.000 0.627 180 A CB -0.751 17.854 19.000 -0.658 0.000 0.818 180 A HN 0.498 nan 8.150 nan 0.000 0.445 181 D N -1.153 119.251 120.400 0.008 0.000 2.104 181 D HA -0.150 4.490 4.640 0.000 0.000 0.194 181 D C 1.616 177.966 176.300 0.083 0.000 0.994 181 D CA 1.363 55.390 54.000 0.045 0.000 0.830 181 D CB -0.440 40.374 40.800 0.023 0.000 0.959 181 D HN 0.489 nan 8.370 nan 0.000 0.452 182 F N 0.989 120.944 119.950 0.007 0.000 2.171 182 F HA -0.077 4.450 4.527 0.000 0.000 0.300 182 F C 2.160 177.946 175.800 -0.024 0.000 1.090 182 F CA 0.998 58.996 58.000 -0.004 0.000 1.293 182 F CB -0.069 38.940 39.000 0.015 0.000 1.013 182 F HN -0.109 nan 8.300 nan 0.000 0.486 183 I N -0.144 120.489 120.570 0.105 0.000 2.286 183 I HA -0.234 3.936 4.170 0.000 0.000 0.245 183 I C 2.478 178.582 176.117 -0.021 0.000 1.104 183 I CA 0.985 62.303 61.300 0.029 0.000 1.397 183 I CB -0.443 37.661 38.000 0.174 0.000 1.072 183 I HN 0.059 nan 8.210 nan 0.000 0.417 184 R N 0.746 121.302 120.500 0.093 0.000 2.091 184 R HA -0.155 4.185 4.340 0.000 0.000 0.238 184 R C 1.827 178.083 176.300 -0.073 0.000 1.136 184 R CA 1.407 57.528 56.100 0.034 0.000 0.959 184 R CB -0.356 30.007 30.300 0.105 0.000 0.856 184 R HN 0.380 nan 8.270 nan 0.000 0.437 185 N N 0.493 119.105 118.700 -0.145 0.000 2.512 185 N HA -0.046 4.694 4.740 0.000 0.000 0.183 185 N C -0.291 175.071 175.510 -0.247 0.000 1.073 185 N CA 0.733 53.669 53.050 -0.189 0.000 0.911 185 N CB 0.085 38.440 38.487 -0.219 0.000 0.964 185 N HN 0.190 nan 8.380 nan 0.000 0.447 186 N N 0.036 118.551 118.700 -0.309 0.000 2.623 186 N HA 0.105 4.845 4.740 0.000 0.000 0.256 186 N C -0.121 175.325 175.510 -0.107 0.000 1.045 186 N CA -0.055 52.845 53.050 -0.249 0.000 0.863 186 N CB 1.565 39.773 38.487 -0.464 0.000 1.182 186 N HN -0.187 nan 8.380 nan 0.000 0.523 187 S N 0.220 115.903 115.700 -0.027 0.000 2.408 187 S HA -0.322 4.148 4.470 0.000 0.000 0.255 187 S C 1.701 176.317 174.600 0.026 0.000 1.360 187 S CA 2.487 60.683 58.200 -0.006 0.000 1.631 187 S CB -0.652 62.544 63.200 -0.007 0.000 2.214 187 S HN 0.797 nan 8.310 nan 0.000 0.732 188 S N -0.239 115.493 115.700 0.053 0.000 2.497 188 S HA 0.355 4.825 4.470 0.000 0.000 0.218 188 S C 0.455 175.144 174.600 0.147 0.000 1.023 188 S CA -0.300 57.960 58.200 0.100 0.000 0.913 188 S CB -0.113 63.166 63.200 0.133 0.000 0.800 188 S HN 0.534 nan 8.310 nan 0.000 0.505 189 I N 2.914 123.577 120.570 0.155 0.000 2.379 189 I HA 0.254 4.424 4.170 0.000 0.000 0.290 189 I C 0.864 177.090 176.117 0.182 0.000 1.063 189 I CA -0.470 60.964 61.300 0.223 0.000 1.351 189 I CB 1.057 39.205 38.000 0.248 0.000 1.410 189 I HN 0.036 nan 8.210 nan 0.000 0.505 190 K N 4.980 125.509 120.400 0.215 0.000 2.354 190 K HA 0.407 4.727 4.320 0.000 0.000 0.194 190 K C 0.214 177.011 176.600 0.328 0.000 1.045 190 K CA 0.213 56.638 56.287 0.229 0.000 1.026 190 K CB 0.792 33.424 32.500 0.220 0.000 0.866 190 K HN 0.634 nan 8.250 nan 0.000 0.530 191 A N 0.613 123.640 122.820 0.345 0.000 2.520 191 A HA 0.568 4.888 4.320 0.000 0.000 0.298 191 A C -2.038 175.818 177.584 0.454 0.000 1.051 191 A CA -0.663 51.622 52.037 0.413 0.000 0.690 191 A CB 1.187 20.427 19.000 0.400 0.000 1.281 191 A HN 0.139 nan 8.150 nan 0.000 0.402 192 Y N 2.023 122.515 120.300 0.321 0.000 2.350 192 Y HA 0.730 5.280 4.550 0.000 0.000 0.338 192 Y C -1.492 174.624 175.900 0.360 0.000 0.961 192 Y CA -1.014 57.290 58.100 0.339 0.000 1.100 192 Y CB 1.419 40.018 38.460 0.232 0.000 1.179 192 Y HN 0.603 nan 8.280 nan 0.000 0.454 193 L N 6.088 127.107 121.223 -0.341 0.000 2.381 193 L HA 0.558 4.898 4.340 0.000 0.000 0.274 193 L C -0.482 176.144 176.870 -0.406 0.000 0.988 193 L CA -0.807 53.934 54.840 -0.165 0.000 0.824 193 L CB 2.254 44.318 42.059 0.008 0.000 1.263 193 L HN 0.632 nan 8.230 nan 0.000 0.410 194 T N 4.116 118.546 114.554 -0.206 0.000 2.824 194 T HA 0.632 4.983 4.350 0.000 0.000 0.282 194 T C -0.676 174.114 174.700 0.150 0.000 0.993 194 T CA -0.444 61.590 62.100 -0.109 0.000 0.967 194 T CB 0.789 69.570 68.868 -0.144 0.000 0.960 194 T HN 0.260 nan 8.240 nan 0.000 0.441 195 I N 6.017 126.656 120.570 0.115 0.000 2.339 195 I HA 0.456 4.626 4.170 0.000 0.000 0.290 195 I C 0.568 176.791 176.117 0.176 0.000 0.994 195 I CA -0.552 60.858 61.300 0.184 0.000 1.191 195 I CB 0.928 39.001 38.000 0.122 0.000 1.343 195 I HN 0.722 nan 8.210 nan 0.000 0.458 196 H N 3.243 122.412 119.070 0.165 0.000 2.906 196 H HA 0.705 5.261 4.556 0.000 0.000 0.337 196 H C -0.416 175.058 175.328 0.244 0.000 1.257 196 H CA -0.668 55.508 56.048 0.214 0.000 1.192 196 H CB 2.649 32.526 29.762 0.192 0.000 1.912 196 H HN 0.633 nan 8.280 nan 0.000 0.573 197 S N -0.102 115.868 115.700 0.449 0.000 2.638 197 S HA 0.512 4.982 4.470 0.000 0.000 0.274 197 S C -1.372 173.439 174.600 0.351 0.000 1.157 197 S CA -0.907 57.515 58.200 0.369 0.000 0.826 197 S CB 1.768 65.210 63.200 0.404 0.000 1.139 197 S HN 0.617 nan 8.310 nan 0.000 0.474 198 Y N -1.603 118.749 120.300 0.085 0.000 2.631 198 Y HA 0.926 5.476 4.550 0.000 0.000 0.328 198 Y C 0.799 176.659 175.900 -0.066 0.000 1.118 198 Y CA -0.872 57.219 58.100 -0.016 0.000 1.206 198 Y CB 1.358 39.742 38.460 -0.126 0.000 1.337 198 Y HN 0.734 nan 8.280 nan 0.000 0.515 199 S N -1.641 114.061 115.700 0.004 0.000 4.575 199 S HA -0.111 4.359 4.470 0.000 0.000 0.051 199 S C -0.590 173.866 174.600 -0.240 0.000 0.854 199 S CA 0.036 58.171 58.200 -0.108 0.000 1.004 199 S CB -0.876 62.198 63.200 -0.210 0.000 0.457 199 S HN 0.794 nan 8.310 nan 0.000 0.794 200 Q N 0.440 119.991 119.800 -0.414 0.000 2.448 200 Q HA -0.150 4.190 4.340 0.000 0.000 0.357 200 Q C -0.704 174.703 176.000 -0.988 0.000 1.443 200 Q CA 1.113 56.215 55.803 -1.167 0.000 0.996 200 Q CB -1.049 27.147 28.738 -0.902 0.000 1.180 200 Q HN 0.616 nan 8.270 nan 0.000 0.338 201 M N 1.016 120.296 119.600 -0.533 0.000 2.531 201 M HA 0.588 5.068 4.480 0.000 0.000 0.286 201 M C -0.614 175.717 176.300 0.051 0.000 1.232 201 M CA -0.769 54.459 55.300 -0.120 0.000 0.877 201 M CB 2.147 34.657 32.600 -0.149 0.000 1.726 201 M HN 0.149 nan 8.290 nan 0.000 0.463 202 I N 3.553 124.148 120.570 0.042 0.000 2.355 202 I HA 0.451 4.621 4.170 0.000 0.000 0.288 202 I C -0.982 175.125 176.117 -0.016 0.000 0.999 202 I CA -0.534 60.653 61.300 -0.188 0.000 1.163 202 I CB 0.969 38.757 38.000 -0.354 0.000 1.316 202 I HN 0.484 nan 8.210 nan 0.000 0.454 203 L N 7.084 128.283 121.223 -0.040 0.000 2.334 203 L HA 0.598 4.938 4.340 0.000 0.000 0.272 203 L C -0.712 176.208 176.870 0.084 0.000 1.020 203 L CA -0.905 53.896 54.840 -0.064 0.000 0.812 203 L CB 1.505 43.467 42.059 -0.162 0.000 1.264 203 L HN 0.499 nan 8.230 nan 0.000 0.439 204 Y N 0.214 120.458 120.300 -0.094 0.000 2.715 204 Y HA 0.733 5.283 4.550 0.000 0.000 0.331 204 Y C -2.967 172.718 175.900 -0.360 0.000 1.197 204 Y CA -3.397 54.540 58.100 -0.272 0.000 1.079 204 Y CB 0.142 38.377 38.460 -0.375 0.000 1.298 204 Y HN 0.261 nan 8.280 nan 0.000 0.477 205 P HA 0.103 nan 4.420 nan 0.000 0.268 205 P C -1.430 175.549 177.300 -0.535 0.000 1.208 205 P CA 0.528 63.231 63.100 -0.661 0.000 0.777 205 P CB 0.268 31.150 31.700 -1.363 0.000 0.875 206 Y N -0.340 119.769 120.300 -0.317 0.000 2.528 206 Y HA 0.318 4.868 4.550 0.000 0.000 0.335 206 Y C 1.591 177.282 175.900 -0.348 0.000 1.093 206 Y CA 0.190 58.057 58.100 -0.389 0.000 1.134 206 Y CB 1.626 39.752 38.460 -0.558 0.000 1.253 206 Y HN 0.251 nan 8.280 nan 0.000 0.478 207 S N -0.331 115.308 115.700 -0.102 0.000 2.524 207 S HA -0.048 4.422 4.470 0.000 0.000 0.222 207 S C 0.962 175.529 174.600 -0.055 0.000 1.040 207 S CA -0.097 58.038 58.200 -0.108 0.000 0.915 207 S CB -0.012 63.155 63.200 -0.056 0.000 0.831 207 S HN 0.754 nan 8.310 nan 0.000 0.492 208 Y N 1.208 121.508 120.300 0.001 0.000 2.490 208 Y HA 0.531 5.081 4.550 0.000 0.000 0.281 208 Y C 0.123 175.950 175.900 -0.122 0.000 1.174 208 Y CA -0.448 57.625 58.100 -0.045 0.000 1.295 208 Y CB 0.072 38.544 38.460 0.019 0.000 1.062 208 Y HN -0.001 nan 8.280 nan 0.000 0.522 209 D N -1.242 118.979 120.400 -0.298 0.000 2.663 209 D HA 0.088 4.728 4.640 0.000 0.000 0.233 209 D C -0.887 175.231 176.300 -0.302 0.000 1.240 209 D CA -0.682 53.152 54.000 -0.277 0.000 0.774 209 D CB 0.842 41.464 40.800 -0.297 0.000 1.443 209 D HN 0.039 nan 8.370 nan 0.000 0.441 210 Y N 0.897 121.158 120.300 -0.064 0.000 2.529 210 Y HA 0.006 4.556 4.550 0.000 0.000 0.290 210 Y C 1.239 177.117 175.900 -0.037 0.000 1.177 210 Y CA 0.056 58.128 58.100 -0.047 0.000 1.305 210 Y CB 0.281 38.722 38.460 -0.032 0.000 1.047 210 Y HN 0.127 nan 8.280 nan 0.000 0.522 211 K N 1.136 121.567 120.400 0.052 0.000 2.485 211 K HA 0.128 4.448 4.320 0.000 0.000 0.277 211 K C -0.649 176.025 176.600 0.123 0.000 0.990 211 K CA -0.040 56.271 56.287 0.041 0.000 0.994 211 K CB 0.631 33.092 32.500 -0.066 0.000 0.906 211 K HN 0.149 nan 8.250 nan 0.000 0.488 212 L N 3.559 124.858 121.223 0.128 0.000 2.357 212 L HA 0.364 4.704 4.340 0.000 0.000 0.273 212 L C -1.733 175.247 176.870 0.183 0.000 1.080 212 L CA -2.509 52.414 54.840 0.138 0.000 0.803 212 L CB 1.016 43.133 42.059 0.097 0.000 1.174 212 L HN 0.710 nan 8.230 nan 0.000 0.443 213 P HA -0.005 nan 4.420 nan 0.000 0.272 213 P C 0.154 177.507 177.300 0.088 0.000 1.223 213 P CA -0.330 62.777 63.100 0.011 0.000 0.784 213 P CB 0.725 32.125 31.700 -0.499 0.000 0.923 214 E N 2.786 123.086 120.200 0.166 0.000 2.160 214 E HA -0.222 4.128 4.350 0.000 0.000 0.195 214 E C 0.504 177.145 176.600 0.069 0.000 0.991 214 E CA 1.568 58.037 56.400 0.114 0.000 0.810 214 E CB -0.388 29.379 29.700 0.113 0.000 0.742 214 E HN 0.674 nan 8.360 nan 0.000 0.466 215 N N 0.043 118.777 118.700 0.056 0.000 2.376 215 N HA 0.015 4.755 4.740 0.000 0.000 0.249 215 N C 1.014 176.483 175.510 -0.069 0.000 1.140 215 N CA 0.012 53.064 53.050 0.003 0.000 0.870 215 N CB 0.053 38.536 38.487 -0.008 0.000 1.124 215 N HN 0.010 nan 8.380 nan 0.000 0.505 216 N N 1.836 120.510 118.700 -0.043 0.000 2.061 216 N HA -0.257 4.483 4.740 0.000 0.000 0.193 216 N C 1.811 177.286 175.510 -0.058 0.000 1.030 216 N CA 1.991 55.016 53.050 -0.042 0.000 0.856 216 N CB -0.183 38.347 38.487 0.071 0.000 1.023 216 N HN 0.486 nan 8.380 nan 0.000 0.424 217 A N 0.273 123.089 122.820 -0.006 0.000 1.902 217 A HA -0.173 4.147 4.320 0.000 0.000 0.217 217 A C 2.171 179.741 177.584 -0.024 0.000 1.181 217 A CA 1.736 53.779 52.037 0.010 0.000 0.623 217 A CB -0.874 18.146 19.000 0.034 0.000 0.818 217 A HN 0.610 nan 8.150 nan 0.000 0.443 218 E N -0.164 120.021 120.200 -0.026 0.000 2.072 218 E HA -0.145 4.205 4.350 0.000 0.000 0.191 218 E C 1.941 178.467 176.600 -0.124 0.000 0.985 218 E CA 1.023 57.414 56.400 -0.016 0.000 0.801 218 E CB -0.180 29.563 29.700 0.073 0.000 0.750 218 E HN 0.637 nan 8.360 nan 0.000 0.452 219 L N 1.037 122.112 121.223 -0.247 0.000 2.093 219 L HA -0.152 4.188 4.340 0.000 0.000 0.208 219 L C 2.687 179.285 176.870 -0.453 0.000 1.085 219 L CA 0.890 55.462 54.840 -0.447 0.000 0.755 219 L CB -0.632 40.812 42.059 -1.024 0.000 0.904 219 L HN 0.287 nan 8.230 nan 0.000 0.435 220 N N 0.461 118.962 118.700 -0.332 0.000 2.142 220 N HA -0.182 4.558 4.740 0.000 0.000 0.186 220 N C 1.522 176.969 175.510 -0.104 0.000 1.023 220 N CA 1.206 54.251 53.050 -0.010 0.000 0.852 220 N CB 0.032 38.626 38.487 0.178 0.000 0.998 220 N HN 0.323 nan 8.380 nan 0.000 0.424 221 N N 1.207 119.842 118.700 -0.107 0.000 2.188 221 N HA -0.129 4.612 4.740 0.000 0.000 0.184 221 N C 1.682 177.073 175.510 -0.199 0.000 1.018 221 N CA 0.431 53.411 53.050 -0.116 0.000 0.858 221 N CB -0.426 38.035 38.487 -0.044 0.000 0.989 221 N HN 0.274 nan 8.380 nan 0.000 0.426 222 L N 0.813 121.882 121.223 -0.255 0.000 2.109 222 L HA 0.136 4.476 4.340 0.000 0.000 0.207 222 L C 2.005 178.668 176.870 -0.345 0.000 1.086 222 L CA 1.244 55.887 54.840 -0.328 0.000 0.760 222 L CB -0.881 40.882 42.059 -0.492 0.000 0.910 222 L HN 0.082 nan 8.230 nan 0.000 0.437 223 A N -0.315 122.289 122.820 -0.361 0.000 1.902 223 A HA -0.251 4.069 4.320 0.000 0.000 0.217 223 A C 2.440 179.591 177.584 -0.722 0.000 1.181 223 A CA 1.883 53.643 52.037 -0.462 0.000 0.623 223 A CB -0.623 18.262 19.000 -0.190 0.000 0.818 223 A HN 0.505 nan 8.150 nan 0.000 0.443 224 K N -0.217 119.624 120.400 -0.932 0.000 2.063 224 K HA -0.121 4.199 4.320 0.000 0.000 0.208 224 K C 2.075 178.397 176.600 -0.462 0.000 1.048 224 K CA 1.424 57.174 56.287 -0.896 0.000 0.928 224 K CB -0.343 31.843 32.500 -0.524 0.000 0.713 224 K HN 0.352 nan 8.250 nan 0.000 0.442 225 A N 0.739 123.322 122.820 -0.396 0.000 1.929 225 A HA -0.001 4.319 4.320 0.000 0.000 0.216 225 A C 2.276 179.438 177.584 -0.705 0.000 1.176 225 A CA 1.562 53.335 52.037 -0.440 0.000 0.628 225 A CB -0.635 18.190 19.000 -0.291 0.000 0.816 225 A HN 0.491 nan 8.150 nan 0.000 0.444 226 A N 0.055 122.513 122.820 -0.603 0.000 1.898 226 A HA 0.016 4.336 4.320 0.000 0.000 0.216 226 A C 2.313 179.663 177.584 -0.391 0.000 1.181 226 A CA 2.030 53.755 52.037 -0.520 0.000 0.620 226 A CB -1.182 17.625 19.000 -0.322 0.000 0.819 226 A HN 1.126 nan 8.150 nan 0.000 0.442 227 V N -1.459 118.255 119.914 -0.334 0.000 2.515 227 V HA -0.175 3.946 4.120 0.000 0.000 0.250 227 V C 2.169 178.153 176.094 -0.183 0.000 1.058 227 V CA 2.414 64.578 62.300 -0.226 0.000 1.064 227 V CB -0.888 30.916 31.823 -0.032 0.000 0.675 227 V HN 0.555 nan 8.190 nan 0.000 0.461 228 K N 0.666 120.941 120.400 -0.207 0.000 2.057 228 K HA -0.271 4.049 4.320 0.000 0.000 0.207 228 K C 2.262 178.747 176.600 -0.193 0.000 1.049 228 K CA 2.064 58.252 56.287 -0.166 0.000 0.931 228 K CB -0.177 32.220 32.500 -0.172 0.000 0.714 228 K HN 0.596 nan 8.250 nan 0.000 0.440 229 E N 1.083 121.107 120.200 -0.293 0.000 2.072 229 E HA -0.176 4.174 4.350 0.000 0.000 0.191 229 E C 1.961 178.453 176.600 -0.179 0.000 0.985 229 E CA 1.009 57.259 56.400 -0.251 0.000 0.801 229 E CB -0.274 29.210 29.700 -0.360 0.000 0.750 229 E HN 0.392 nan 8.360 nan 0.000 0.452 230 L N -0.243 120.856 121.223 -0.207 0.000 2.079 230 L HA -0.143 4.197 4.340 0.000 0.000 0.210 230 L C 2.228 179.016 176.870 -0.136 0.000 1.081 230 L CA 1.738 56.460 54.840 -0.196 0.000 0.752 230 L CB -0.385 41.469 42.059 -0.342 0.000 0.896 230 L HN 0.279 nan 8.230 nan 0.000 0.433 231 A N -0.813 121.943 122.820 -0.107 0.000 2.015 231 A HA -0.179 4.142 4.320 0.000 0.000 0.219 231 A C 2.296 179.845 177.584 -0.058 0.000 1.163 231 A CA 1.644 53.654 52.037 -0.044 0.000 0.646 231 A CB -1.067 17.923 19.000 -0.018 0.000 0.806 231 A HN 0.631 nan 8.150 nan 0.000 0.448 232 T N -2.237 112.263 114.554 -0.090 0.000 2.897 232 T HA -0.127 4.223 4.350 0.000 0.000 0.271 232 T C 1.628 176.241 174.700 -0.145 0.000 1.084 232 T CA 1.523 63.568 62.100 -0.093 0.000 1.123 232 T CB -0.307 68.507 68.868 -0.090 0.000 0.865 232 T HN 0.138 nan 8.240 nan 0.000 0.496 233 L N -0.510 120.577 121.223 -0.228 0.000 2.049 233 L HA 0.262 4.602 4.340 0.000 0.000 0.203 233 L C 1.195 177.671 176.870 -0.657 0.000 1.074 233 L CA 1.468 56.005 54.840 -0.506 0.000 0.749 233 L CB -0.336 41.342 42.059 -0.635 0.000 0.907 233 L HN 0.342 nan 8.230 nan 0.000 0.439 234 Y N -1.500 118.804 120.300 0.008 0.000 2.717 234 Y HA 0.487 5.037 4.550 0.000 0.000 0.250 234 Y C 1.423 177.335 175.900 0.020 0.000 1.149 234 Y CA -0.252 57.857 58.100 0.015 0.000 1.211 234 Y CB 0.153 38.623 38.460 0.017 0.000 1.289 234 Y HN 0.126 nan 8.280 nan 0.000 0.552 235 G N 0.559 109.421 108.800 0.103 0.000 2.148 235 G HA2 -0.292 3.668 3.960 0.000 0.000 0.254 235 G HA3 -0.292 3.668 3.960 0.000 0.000 0.254 235 G C 0.223 175.183 174.900 0.101 0.000 0.981 235 G CA 0.443 45.592 45.100 0.081 0.000 0.670 235 G HN 0.245 nan 8.290 nan 0.000 0.528 236 T N 1.359 115.995 114.554 0.136 0.000 2.888 236 T HA 0.403 4.754 4.350 0.000 0.000 0.301 236 T C 0.528 175.343 174.700 0.191 0.000 1.001 236 T CA 0.395 62.598 62.100 0.172 0.000 1.147 236 T CB 0.960 69.967 68.868 0.231 0.000 0.931 236 T HN 0.360 nan 8.240 nan 0.000 0.541 237 K N 2.825 123.339 120.400 0.191 0.000 2.240 237 K HA 0.381 4.701 4.320 0.000 0.000 0.271 237 K C -1.130 175.631 176.600 0.269 0.000 1.018 237 K CA -0.579 55.819 56.287 0.184 0.000 0.874 237 K CB 0.960 33.516 32.500 0.095 0.000 1.098 237 K HN 0.478 nan 8.250 nan 0.000 0.458 238 Y N 0.807 121.125 120.300 0.030 0.000 2.409 238 Y HA 0.194 4.744 4.550 0.000 0.000 0.339 238 Y C 0.844 176.770 175.900 0.044 0.000 1.033 238 Y CA -0.844 57.275 58.100 0.030 0.000 1.094 238 Y CB 1.851 40.327 38.460 0.026 0.000 1.210 238 Y HN 0.607 nan 8.280 nan 0.000 0.456 239 T N 0.340 114.940 114.554 0.077 0.000 2.912 239 T HA 0.745 5.095 4.350 0.000 0.000 0.280 239 T C -1.087 173.642 174.700 0.048 0.000 0.989 239 T CA -0.506 61.577 62.100 -0.029 0.000 0.995 239 T CB 1.392 70.174 68.868 -0.143 0.000 1.077 239 T HN 0.568 nan 8.240 nan 0.000 0.531 240 Y N -2.413 117.872 120.300 -0.025 0.000 2.638 240 Y HA 0.801 5.351 4.550 0.000 0.000 0.335 240 Y C -0.187 175.680 175.900 -0.055 0.000 1.155 240 Y CA -0.814 57.269 58.100 -0.028 0.000 1.046 240 Y CB 1.063 39.536 38.460 0.022 0.000 1.303 240 Y HN 1.250 nan 8.280 nan 0.000 0.460 241 G N 0.045 108.884 108.800 0.064 0.000 2.369 241 G HA2 0.327 4.287 3.960 0.000 0.000 0.293 241 G HA3 0.327 4.287 3.960 0.000 0.000 0.293 241 G C -3.561 170.815 174.900 -0.873 0.000 1.301 241 G CA -1.222 43.730 45.100 -0.247 0.000 0.913 241 G HN 0.510 nan 8.290 nan 0.000 0.540 242 P HA 0.212 nan 4.420 nan 0.000 0.266 242 P C 1.287 178.311 177.300 -0.461 0.000 1.195 242 P CA 0.814 63.427 63.100 -0.811 0.000 0.768 242 P CB 0.778 32.241 31.700 -0.395 0.000 0.838 243 G N 2.905 111.467 108.800 -0.397 0.000 2.459 243 G HA2 -0.320 3.640 3.960 0.000 0.000 0.217 243 G HA3 -0.320 3.640 3.960 0.000 0.000 0.217 243 G C 1.528 176.277 174.900 -0.251 0.000 1.183 243 G CA 1.002 45.922 45.100 -0.300 0.000 0.776 243 G HN 0.552 nan 8.290 nan 0.000 0.552 244 A N 0.579 123.263 122.820 -0.227 0.000 1.902 244 A HA -0.058 4.262 4.320 0.000 0.000 0.217 244 A C 2.659 180.230 177.584 -0.022 0.000 1.181 244 A CA 2.992 54.888 52.037 -0.235 0.000 0.623 244 A CB -1.102 17.570 19.000 -0.545 0.000 0.818 244 A HN 0.580 nan 8.150 nan 0.000 0.443 245 T N -3.961 110.631 114.554 0.063 0.000 2.942 245 T HA -0.053 4.297 4.350 0.000 0.000 0.265 245 T C 1.703 176.392 174.700 -0.018 0.000 1.062 245 T CA 1.806 63.983 62.100 0.127 0.000 1.139 245 T CB -0.613 68.303 68.868 0.080 0.000 0.883 245 T HN 0.298 nan 8.240 nan 0.000 0.468 246 T N 1.151 115.637 114.554 -0.113 0.000 2.978 246 T HA 0.355 4.705 4.350 0.000 0.000 0.262 246 T C 1.578 176.181 174.700 -0.162 0.000 1.063 246 T CA 0.546 62.553 62.100 -0.155 0.000 1.140 246 T CB -0.030 68.711 68.868 -0.212 0.000 0.886 246 T HN 0.358 nan 8.240 nan 0.000 0.470 247 I N -1.382 119.061 120.570 -0.211 0.000 4.274 247 I HA 0.316 4.487 4.170 0.000 0.000 0.246 247 I C -0.554 175.460 176.117 -0.171 0.000 1.052 247 I CA -0.343 60.777 61.300 -0.300 0.000 1.840 247 I CB 0.816 38.455 38.000 -0.602 0.000 1.576 247 I HN 0.185 nan 8.210 nan 0.000 0.451 248 Y N -1.069 119.193 120.300 -0.063 0.000 2.677 248 Y HA 0.564 5.114 4.550 0.000 0.000 0.334 248 Y C -3.165 172.685 175.900 -0.082 0.000 1.196 248 Y CA -3.103 54.971 58.100 -0.043 0.000 1.059 248 Y CB -0.736 37.703 38.460 -0.036 0.000 1.315 248 Y HN -0.097 nan 8.280 nan 0.000 0.455 249 P HA 0.454 nan 4.420 nan 0.000 0.268 249 P C -0.916 176.468 177.300 0.139 0.000 1.205 249 P CA 0.371 63.462 63.100 -0.016 0.000 0.771 249 P CB 0.782 32.427 31.700 -0.093 0.000 0.858 250 A N 2.241 125.107 122.820 0.076 0.000 2.686 250 A HA 0.603 4.923 4.320 0.000 0.000 0.299 250 A C -0.248 177.407 177.584 0.119 0.000 1.151 250 A CA -0.444 51.669 52.037 0.128 0.000 0.851 250 A CB 0.253 19.360 19.000 0.178 0.000 1.448 250 A HN 0.525 nan 8.150 nan 0.000 0.404 251 A N 0.692 123.572 122.820 0.099 0.000 2.386 251 A HA 0.662 4.983 4.320 0.000 0.000 0.248 251 A C 1.472 179.144 177.584 0.147 0.000 1.082 251 A CA 0.650 52.772 52.037 0.142 0.000 0.789 251 A CB 0.046 19.068 19.000 0.036 0.000 1.025 251 A HN 2.708 nan 8.150 nan 0.000 0.490 252 G N 0.394 109.329 108.800 0.225 0.000 2.132 252 G HA2 0.087 4.047 3.960 0.000 0.000 0.228 252 G HA3 0.087 4.047 3.960 0.000 0.000 0.228 252 G C 0.670 175.806 174.900 0.393 0.000 1.000 252 G CA 0.419 45.720 45.100 0.334 0.000 0.693 252 G HN 1.828 nan 8.290 nan 0.000 0.515 253 G N -0.141 108.845 108.800 0.311 0.000 2.444 253 G HA2 0.592 4.552 3.960 0.000 0.000 0.268 253 G HA3 0.592 4.552 3.960 0.000 0.000 0.268 253 G C 1.209 176.164 174.900 0.091 0.000 1.203 253 G CA 0.846 46.072 45.100 0.209 0.000 0.835 253 G HN 1.269 nan 8.290 nan 0.000 0.543 254 S N 0.498 116.058 115.700 -0.233 0.000 2.402 254 S HA -0.153 4.317 4.470 0.000 0.000 0.229 254 S C 1.705 176.153 174.600 -0.252 0.000 1.021 254 S CA 1.595 59.399 58.200 -0.659 0.000 0.974 254 S CB -0.152 62.509 63.200 -0.899 0.000 0.800 254 S HN 0.686 nan 8.310 nan 0.000 0.484 255 D N 1.771 122.177 120.400 0.010 0.000 2.149 255 D HA -0.123 4.517 4.640 0.000 0.000 0.201 255 D C 1.171 177.521 176.300 0.082 0.000 0.972 255 D CA 1.209 55.297 54.000 0.146 0.000 0.835 255 D CB -0.830 40.078 40.800 0.181 0.000 0.966 255 D HN 0.267 nan 8.370 nan 0.000 0.476 256 D N -0.168 120.313 120.400 0.135 0.000 2.117 256 D HA -0.096 4.544 4.640 0.000 0.000 0.198 256 D C 1.652 178.166 176.300 0.356 0.000 0.982 256 D CA 0.660 54.824 54.000 0.273 0.000 0.828 256 D CB -0.647 40.449 40.800 0.494 0.000 0.967 256 D HN 0.367 nan 8.370 nan 0.000 0.464 257 W N 2.065 123.437 121.300 0.121 0.000 2.355 257 W HA -0.149 4.511 4.660 0.000 0.000 0.309 257 W C 2.374 178.888 176.519 -0.008 0.000 1.206 257 W CA 2.431 59.830 57.345 0.090 0.000 1.284 257 W CB -0.485 29.035 29.460 0.099 0.000 1.145 257 W HN -0.041 nan 8.180 nan 0.000 0.502 258 A N -0.476 122.249 122.820 -0.159 0.000 1.892 258 A HA -0.302 4.019 4.320 0.000 0.000 0.218 258 A C 1.941 179.339 177.584 -0.310 0.000 1.188 258 A CA 1.937 53.709 52.037 -0.441 0.000 0.631 258 A CB -1.722 16.971 19.000 -0.512 0.000 0.822 258 A HN 0.598 nan 8.150 nan 0.000 0.447 259 Y N 0.968 121.132 120.300 -0.226 0.000 2.145 259 Y HA -0.209 4.341 4.550 0.000 0.000 0.286 259 Y C 1.821 177.619 175.900 -0.170 0.000 1.145 259 Y CA 2.092 60.075 58.100 -0.195 0.000 1.148 259 Y CB -0.199 38.131 38.460 -0.218 0.000 0.981 259 Y HN 0.343 nan 8.280 nan 0.000 0.507 260 D N -0.327 120.051 120.400 -0.037 0.000 2.263 260 D HA -0.154 4.486 4.640 0.000 0.000 0.208 260 D C 1.750 177.878 176.300 -0.287 0.000 0.971 260 D CA 0.955 54.914 54.000 -0.069 0.000 0.867 260 D CB -0.119 40.748 40.800 0.112 0.000 0.929 260 D HN 0.491 nan 8.370 nan 0.000 0.492 261 Q N -0.800 118.709 119.800 -0.484 0.000 2.432 261 Q HA 0.137 4.477 4.340 0.000 0.000 0.205 261 Q C 1.370 177.151 176.000 -0.365 0.000 0.945 261 Q CA 0.802 56.304 55.803 -0.502 0.000 0.924 261 Q CB 0.884 29.145 28.738 -0.795 0.000 1.016 261 Q HN 0.369 nan 8.270 nan 0.000 0.503 262 G N 0.756 109.322 108.800 -0.392 0.000 2.183 262 G HA2 -0.185 3.775 3.960 0.000 0.000 0.168 262 G HA3 -0.185 3.775 3.960 0.000 0.000 0.168 262 G C 0.071 174.777 174.900 -0.323 0.000 1.008 262 G CA -0.482 44.405 45.100 -0.355 0.000 0.677 262 G HN 0.270 nan 8.290 nan 0.000 0.498 263 I N 1.754 122.145 120.570 -0.299 0.000 2.347 263 I HA 0.193 4.363 4.170 0.000 0.000 0.294 263 I C 1.550 177.553 176.117 -0.190 0.000 1.090 263 I CA -0.517 60.689 61.300 -0.157 0.000 1.314 263 I CB 1.037 39.011 38.000 -0.043 0.000 1.423 263 I HN -0.122 nan 8.210 nan 0.000 0.503 264 K N 4.765 125.001 120.400 -0.272 0.000 2.228 264 K HA -0.021 4.300 4.320 0.000 0.000 0.202 264 K C -0.225 176.127 176.600 -0.413 0.000 1.051 264 K CA 1.031 57.066 56.287 -0.419 0.000 0.960 264 K CB -0.009 32.120 32.500 -0.619 0.000 0.743 264 K HN 0.410 nan 8.250 nan 0.000 0.458 265 Y N 0.238 120.586 120.300 0.081 0.000 2.593 265 Y HA 0.271 4.822 4.550 0.000 0.000 0.331 265 Y C 0.003 175.901 175.900 -0.003 0.000 0.986 265 Y CA -0.711 57.405 58.100 0.027 0.000 1.262 265 Y CB 1.313 39.905 38.460 0.220 0.000 1.098 265 Y HN -0.274 nan 8.280 nan 0.000 0.506 266 S N 4.533 120.091 115.700 -0.236 0.000 2.707 266 S HA 0.791 5.261 4.470 0.000 0.000 0.303 266 S C -1.403 172.962 174.600 -0.391 0.000 1.132 266 S CA -0.423 57.746 58.200 -0.053 0.000 1.046 266 S CB 0.105 63.359 63.200 0.089 0.000 1.004 266 S HN 0.351 nan 8.310 nan 0.000 0.483 267 F N 1.745 121.830 119.950 0.224 0.000 2.578 267 F HA 0.452 4.979 4.527 0.000 0.000 0.311 267 F C 0.377 176.258 175.800 0.135 0.000 1.094 267 F CA -0.621 57.464 58.000 0.142 0.000 0.923 267 F CB 2.469 41.557 39.000 0.147 0.000 1.230 267 F HN 0.279 nan 8.300 nan 0.000 0.450 268 T N 3.405 118.093 114.554 0.223 0.000 2.758 268 T HA 0.491 4.841 4.350 0.000 0.000 0.285 268 T C -0.856 173.905 174.700 0.102 0.000 0.981 268 T CA -0.337 61.854 62.100 0.151 0.000 0.965 268 T CB 0.185 69.033 68.868 -0.034 0.000 0.927 268 T HN 0.140 nan 8.240 nan 0.000 0.448 269 F N 2.620 122.628 119.950 0.097 0.000 2.404 269 F HA 0.354 4.881 4.527 0.000 0.000 0.345 269 F C 0.983 176.854 175.800 0.118 0.000 1.110 269 F CA -0.912 57.153 58.000 0.108 0.000 1.130 269 F CB 1.037 40.066 39.000 0.049 0.000 1.129 269 F HN 0.337 nan 8.300 nan 0.000 0.500 270 E N 5.260 125.579 120.200 0.198 0.000 2.092 270 E HA 0.326 4.677 4.350 0.000 0.000 0.271 270 E C -0.100 176.571 176.600 0.119 0.000 0.919 270 E CA -0.242 56.232 56.400 0.122 0.000 0.760 270 E CB 1.522 31.194 29.700 -0.048 0.000 1.106 270 E HN 0.535 nan 8.360 nan 0.000 0.408 271 L N 1.488 122.837 121.223 0.210 0.000 2.682 271 L HA 0.387 4.727 4.340 0.000 0.000 0.209 271 L C 1.286 178.241 176.870 0.142 0.000 1.195 271 L CA -0.820 54.159 54.840 0.231 0.000 0.869 271 L CB 0.207 42.399 42.059 0.222 0.000 1.599 271 L HN 0.256 nan 8.230 nan 0.000 0.518 272 R N 0.392 120.992 120.500 0.167 0.000 2.784 272 R HA 0.008 4.348 4.340 0.000 0.000 0.266 272 R C -0.651 175.736 176.300 0.145 0.000 1.044 272 R CA -0.194 55.980 56.100 0.123 0.000 1.151 272 R CB 0.280 30.653 30.300 0.122 0.000 1.037 272 R HN 0.627 nan 8.270 nan 0.000 0.478 273 D N 0.702 121.146 120.400 0.074 0.000 2.482 273 D HA 0.116 4.756 4.640 0.000 0.000 0.223 273 D C 0.220 176.545 176.300 0.042 0.000 1.262 273 D CA -0.287 53.733 54.000 0.034 0.000 1.125 273 D CB 0.257 41.068 40.800 0.018 0.000 1.196 273 D HN 0.103 nan 8.370 nan 0.000 0.594 274 K N -1.218 119.173 120.400 -0.015 0.000 2.399 274 K HA 0.379 4.699 4.320 0.000 0.000 0.204 274 K C 0.660 177.250 176.600 -0.017 0.000 1.023 274 K CA 0.420 56.723 56.287 0.027 0.000 1.127 274 K CB 1.136 33.626 32.500 -0.016 0.000 0.856 274 K HN 0.746 nan 8.250 nan 0.000 0.514 275 G N 1.600 110.222 108.800 -0.297 0.000 2.296 275 G HA2 -0.288 3.672 3.960 0.000 0.000 0.188 275 G HA3 -0.288 3.672 3.960 0.000 0.000 0.188 275 G C 1.107 175.770 174.900 -0.395 0.000 1.000 275 G CA 0.252 45.069 45.100 -0.471 0.000 0.672 275 G HN 0.315 nan 8.290 nan 0.000 0.483 276 R N -0.178 120.133 120.500 -0.315 0.000 2.096 276 R HA -0.012 4.328 4.340 0.000 0.000 0.240 276 R C 2.017 177.979 176.300 -0.563 0.000 1.139 276 R CA 2.553 58.412 56.100 -0.402 0.000 0.952 276 R CB -0.397 29.667 30.300 -0.393 0.000 0.854 276 R HN 0.534 nan 8.270 nan 0.000 0.436 277 Y N -0.976 119.176 120.300 -0.245 0.000 2.535 277 Y HA 0.339 4.889 4.550 0.000 0.000 0.266 277 Y C 1.583 177.264 175.900 -0.365 0.000 1.088 277 Y CA 0.193 58.157 58.100 -0.228 0.000 1.285 277 Y CB 0.712 39.087 38.460 -0.142 0.000 1.166 277 Y HN 0.450 nan 8.280 nan 0.000 0.525 278 G N 1.133 109.612 108.800 -0.535 0.000 2.556 278 G HA2 -0.386 3.574 3.960 0.000 0.000 0.283 278 G HA3 -0.386 3.574 3.960 0.000 0.000 0.283 278 G C 0.588 175.160 174.900 -0.546 0.000 1.177 278 G CA 0.621 44.998 45.100 -1.205 0.000 0.978 278 G HN 0.186 nan 8.290 nan 0.000 0.554 279 F N 0.598 120.502 119.950 -0.076 0.000 2.293 279 F HA 0.194 4.721 4.527 0.000 0.000 0.300 279 F C 2.172 177.895 175.800 -0.128 0.000 1.086 279 F CA 0.894 58.906 58.000 0.019 0.000 1.375 279 F CB -0.053 38.957 39.000 0.016 0.000 1.045 279 F HN 0.152 nan 8.300 nan 0.000 0.516 280 I N 1.898 122.474 120.570 0.011 0.000 2.664 280 I HA 0.101 4.272 4.170 0.000 0.000 0.291 280 I C -0.050 176.062 176.117 -0.007 0.000 1.120 280 I CA -0.558 60.697 61.300 -0.074 0.000 1.503 280 I CB -1.359 36.604 38.000 -0.062 0.000 1.506 280 I HN -0.067 nan 8.210 nan 0.000 0.621 281 L N 5.266 126.514 121.223 0.040 0.000 2.410 281 L HA 0.338 4.678 4.340 0.000 0.000 0.273 281 L C -2.070 174.829 176.870 0.047 0.000 1.144 281 L CA -0.945 53.919 54.840 0.041 0.000 0.863 281 L CB 0.176 42.325 42.059 0.150 0.000 1.140 281 L HN 0.080 nan 8.230 nan 0.000 0.463 282 P HA 0.007 nan 4.420 nan 0.000 0.264 282 P C 0.111 177.372 177.300 -0.065 0.000 1.183 282 P CA 0.119 63.102 63.100 -0.195 0.000 0.763 282 P CB 0.454 31.906 31.700 -0.413 0.000 0.807 283 E N 1.265 121.424 120.200 -0.068 0.000 2.219 283 E HA -0.203 4.147 4.350 0.000 0.000 0.198 283 E C 1.667 178.175 176.600 -0.152 0.000 0.998 283 E CA 1.685 57.952 56.400 -0.220 0.000 0.818 283 E CB -0.201 29.377 29.700 -0.203 0.000 0.741 283 E HN 0.553 nan 8.360 nan 0.000 0.477 284 S N 0.386 116.016 115.700 -0.117 0.000 2.469 284 S HA -0.163 4.308 4.470 0.000 0.000 0.238 284 S C 1.698 176.234 174.600 -0.107 0.000 0.998 284 S CA 0.791 58.932 58.200 -0.098 0.000 0.957 284 S CB 0.009 63.153 63.200 -0.094 0.000 0.764 284 S HN 0.251 nan 8.310 nan 0.000 0.514 285 Q N -0.122 119.610 119.800 -0.114 0.000 2.319 285 Q HA 0.366 4.706 4.340 0.000 0.000 0.202 285 Q C 1.555 177.498 176.000 -0.094 0.000 0.896 285 Q CA -0.090 55.650 55.803 -0.105 0.000 0.942 285 Q CB -0.072 28.618 28.738 -0.081 0.000 1.083 285 Q HN 0.602 nan 8.270 nan 0.000 0.510 286 I N 0.942 121.451 120.570 -0.100 0.000 2.127 286 I HA -0.339 3.831 4.170 0.000 0.000 0.241 286 I C 2.715 178.678 176.117 -0.257 0.000 1.075 286 I CA 1.305 62.542 61.300 -0.105 0.000 1.334 286 I CB -0.300 37.631 38.000 -0.115 0.000 1.040 286 I HN 0.307 nan 8.210 nan 0.000 0.405 287 Q N 1.569 121.213 119.800 -0.260 0.000 2.030 287 Q HA -0.259 4.081 4.340 0.000 0.000 0.204 287 Q C 2.285 178.055 176.000 -0.383 0.000 0.986 287 Q CA 2.478 58.011 55.803 -0.450 0.000 0.843 287 Q CB -0.211 28.507 28.738 -0.033 0.000 0.904 287 Q HN 0.529 nan 8.270 nan 0.000 0.420 288 A N 0.177 122.865 122.820 -0.220 0.000 1.877 288 A HA -0.154 4.166 4.320 0.000 0.000 0.216 288 A C 2.331 179.895 177.584 -0.034 0.000 1.186 288 A CA 2.107 54.042 52.037 -0.171 0.000 0.620 288 A CB -1.020 17.699 19.000 -0.468 0.000 0.822 288 A HN 0.544 nan 8.150 nan 0.000 0.443 289 T N -0.716 113.784 114.554 -0.089 0.000 2.708 289 T HA -0.193 4.157 4.350 0.000 0.000 0.266 289 T C 1.931 176.589 174.700 -0.071 0.000 1.037 289 T CA 1.617 63.707 62.100 -0.016 0.000 1.146 289 T CB -0.698 68.184 68.868 0.023 0.000 0.865 289 T HN 0.573 nan 8.240 nan 0.000 0.435 290 C N 1.417 120.575 119.300 -0.236 0.000 2.432 290 C HA -0.038 4.422 4.460 0.000 0.000 0.277 290 C C 2.801 177.691 174.990 -0.168 0.000 1.249 290 C CA 0.461 59.329 59.018 -0.251 0.000 1.725 290 C CB -0.995 26.119 27.740 -1.043 0.000 2.028 290 C HN 0.626 nan 8.230 nan 0.000 0.477 291 E N 0.772 120.833 120.200 -0.232 0.000 2.072 291 E HA -0.215 4.135 4.350 0.000 0.000 0.191 291 E C 2.230 178.881 176.600 0.086 0.000 0.985 291 E CA 1.455 57.895 56.400 0.066 0.000 0.801 291 E CB -0.296 29.507 29.700 0.171 0.000 0.750 291 E HN 0.803 nan 8.360 nan 0.000 0.452 292 E N 0.527 120.771 120.200 0.073 0.000 2.107 292 E HA -0.126 4.225 4.350 0.000 0.000 0.191 292 E C 1.797 178.368 176.600 -0.047 0.000 0.982 292 E CA 1.358 57.763 56.400 0.009 0.000 0.809 292 E CB -0.260 29.482 29.700 0.071 0.000 0.756 292 E HN -0.012 nan 8.360 nan 0.000 0.459 293 T N 1.196 115.706 114.554 -0.074 0.000 2.788 293 T HA -0.091 4.259 4.350 0.000 0.000 0.268 293 T C 1.818 176.466 174.700 -0.087 0.000 1.044 293 T CA 1.347 63.307 62.100 -0.232 0.000 1.139 293 T CB -0.098 68.400 68.868 -0.616 0.000 0.867 293 T HN 0.123 nan 8.240 nan 0.000 0.454 294 M N 0.925 120.644 119.600 0.197 0.000 2.106 294 M HA -0.029 4.451 4.480 0.000 0.000 0.259 294 M C 2.221 178.636 176.300 0.191 0.000 1.068 294 M CA 1.392 56.896 55.300 0.341 0.000 1.100 294 M CB -1.293 31.527 32.600 0.367 0.000 1.351 294 M HN 0.292 nan 8.290 nan 0.000 0.404 295 L N -0.865 120.418 121.223 0.100 0.000 2.083 295 L HA -0.173 4.167 4.340 0.000 0.000 0.209 295 L C 2.624 179.543 176.870 0.081 0.000 1.083 295 L CA 1.125 56.010 54.840 0.076 0.000 0.752 295 L CB -0.896 41.165 42.059 0.003 0.000 0.899 295 L HN 0.267 nan 8.230 nan 0.000 0.433 296 A N 0.126 122.957 122.820 0.019 0.000 1.897 296 A HA -0.124 4.196 4.320 0.000 0.000 0.215 296 A C 2.156 179.798 177.584 0.096 0.000 1.181 296 A CA 0.985 53.044 52.037 0.037 0.000 0.620 296 A CB -0.344 18.678 19.000 0.036 0.000 0.821 296 A HN 0.219 nan 8.150 nan 0.000 0.443 297 I N 0.266 120.843 120.570 0.012 0.000 2.226 297 I HA -0.220 3.950 4.170 0.000 0.000 0.245 297 I C 2.189 178.374 176.117 0.113 0.000 1.100 297 I CA 1.626 62.923 61.300 -0.005 0.000 1.374 297 I CB -1.139 36.869 38.000 0.014 0.000 1.057 297 I HN 0.380 nan 8.210 nan 0.000 0.413 298 K N -0.375 120.147 120.400 0.203 0.000 2.097 298 K HA -0.218 4.102 4.320 0.000 0.000 0.205 298 K C 2.223 178.953 176.600 0.217 0.000 1.050 298 K CA 1.239 57.692 56.287 0.277 0.000 0.938 298 K CB -0.367 32.380 32.500 0.410 0.000 0.718 298 K HN 0.204 nan 8.250 nan 0.000 0.442 299 Y N 1.569 121.918 120.300 0.082 0.000 2.145 299 Y HA -0.274 4.276 4.550 0.000 0.000 0.286 299 Y C 2.074 177.990 175.900 0.026 0.000 1.145 299 Y CA 1.240 59.368 58.100 0.047 0.000 1.148 299 Y CB -0.218 38.232 38.460 -0.018 0.000 0.981 299 Y HN -0.252 nan 8.280 nan 0.000 0.507 300 V N -0.610 119.370 119.914 0.109 0.000 2.407 300 V HA -0.328 3.793 4.120 0.000 0.000 0.248 300 V C 2.227 178.299 176.094 -0.037 0.000 1.055 300 V CA 2.387 64.685 62.300 -0.004 0.000 1.049 300 V CB -1.045 30.770 31.823 -0.013 0.000 0.662 300 V HN 0.485 nan 8.190 nan 0.000 0.455 301 T N 0.165 114.674 114.554 -0.075 0.000 2.708 301 T HA -0.207 4.144 4.350 0.000 0.000 0.266 301 T C 1.856 176.390 174.700 -0.276 0.000 1.037 301 T CA 1.900 63.863 62.100 -0.228 0.000 1.146 301 T CB -0.444 68.132 68.868 -0.486 0.000 0.865 301 T HN 0.521 nan 8.240 nan 0.000 0.435 302 N N 0.259 118.863 118.700 -0.159 0.000 2.166 302 N HA -0.127 4.613 4.740 0.000 0.000 0.186 302 N C 1.581 177.087 175.510 -0.007 0.000 1.019 302 N CA 1.198 54.310 53.050 0.103 0.000 0.856 302 N CB -0.391 38.210 38.487 0.190 0.000 0.993 302 N HN 0.515 nan 8.380 nan 0.000 0.426 303 Y N 0.242 120.399 120.300 -0.238 0.000 2.114 303 Y HA -0.154 4.396 4.550 0.000 0.000 0.284 303 Y C 2.139 177.928 175.900 -0.184 0.000 1.143 303 Y CA 1.671 59.625 58.100 -0.243 0.000 1.135 303 Y CB -0.426 37.803 38.460 -0.384 0.000 0.980 303 Y HN -0.060 nan 8.280 nan 0.000 0.499 304 V N 0.168 120.036 119.914 -0.076 0.000 2.343 304 V HA -0.307 3.813 4.120 0.000 0.000 0.247 304 V C 2.340 178.408 176.094 -0.043 0.000 1.051 304 V CA 1.783 63.986 62.300 -0.162 0.000 1.036 304 V CB -0.949 30.817 31.823 -0.096 0.000 0.654 304 V HN 0.462 nan 8.190 nan 0.000 0.451 305 L N 1.384 122.589 121.223 -0.030 0.000 2.079 305 L HA -0.073 4.268 4.340 0.000 0.000 0.210 305 L C 2.142 179.015 176.870 0.004 0.000 1.081 305 L CA 2.329 57.176 54.840 0.012 0.000 0.752 305 L CB -1.043 41.059 42.059 0.071 0.000 0.896 305 L HN 0.313 nan 8.230 nan 0.000 0.433 306 G N -2.901 105.884 108.800 -0.024 0.000 2.985 306 G HA2 -0.057 3.903 3.960 0.000 0.000 0.209 306 G HA3 -0.057 3.903 3.960 0.000 0.000 0.209 306 G C 0.629 175.393 174.900 -0.227 0.000 1.165 306 G CA -0.035 45.008 45.100 -0.094 0.000 0.776 306 G HN 0.585 nan 8.290 nan 0.000 0.541 307 H N 0.046 118.994 119.070 -0.203 0.000 2.591 307 H HA 0.348 4.905 4.556 0.000 0.000 0.241 307 H C -0.018 175.324 175.328 0.023 0.000 1.292 307 H CA -0.340 55.636 56.048 -0.120 0.000 1.022 307 H CB 0.457 30.107 29.762 -0.186 0.000 1.875 307 H HN 0.139 nan 8.280 nan 0.000 0.570 308 L N 0.000 121.265 121.223 0.070 0.000 2.949 308 L HA 0.000 4.340 4.340 0.000 0.000 0.249 308 L CA 0.000 54.890 54.840 0.083 0.000 0.813 308 L CB 0.000 42.092 42.059 0.055 0.000 0.961 308 L HN 0.000 nan 8.230 nan 0.000 0.502