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_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 0.000 174.916 174.900 0.026 0.000 0.946 6 G CA 0.000 45.113 45.100 0.022 0.000 0.502 7 H N 0.249 119.285 119.070 -0.058 0.000 2.548 7 H HA 0.717 5.273 4.556 0.000 0.000 0.331 7 H C -0.787 174.463 175.328 -0.130 0.000 1.093 7 H CA 0.390 56.363 56.048 -0.125 0.000 1.367 7 H CB 1.781 31.460 29.762 -0.137 0.000 1.455 7 H HN 0.512 nan 8.280 nan 0.000 0.519 8 S N 3.682 118.970 115.700 -0.686 0.000 2.536 8 S HA 0.229 4.699 4.470 0.000 0.000 0.287 8 S C -0.246 173.944 174.600 -0.684 0.000 1.101 8 S CA -0.648 57.279 58.200 -0.455 0.000 0.950 8 S CB 0.786 63.881 63.200 -0.175 0.000 1.056 8 S HN 0.620 nan 8.310 nan 0.000 0.481 9 Y N 1.676 121.829 120.300 -0.245 0.000 2.544 9 Y HA 0.275 4.825 4.550 0.000 0.000 0.286 9 Y C 1.677 177.628 175.900 0.084 0.000 1.141 9 Y CA 0.356 58.408 58.100 -0.080 0.000 1.299 9 Y CB 0.374 38.817 38.460 -0.028 0.000 1.030 9 Y HN 0.673 nan 8.280 nan 0.000 0.543 10 E N 0.123 120.404 120.200 0.136 0.000 2.569 10 E HA 0.155 4.505 4.350 0.000 0.000 0.205 10 E C -0.284 176.261 176.600 -0.092 0.000 1.006 10 E CA 0.051 56.494 56.400 0.072 0.000 0.985 10 E CB 0.420 30.190 29.700 0.116 0.000 1.060 10 E HN 0.278 nan 8.360 nan 0.000 0.460 11 K N 0.461 120.769 120.400 -0.153 0.000 2.435 11 K HA 0.359 4.679 4.320 0.000 0.000 0.251 11 K C -1.102 175.390 176.600 -0.180 0.000 0.954 11 K CA -0.949 55.230 56.287 -0.181 0.000 0.820 11 K CB 1.625 34.085 32.500 -0.066 0.000 1.292 11 K HN -0.096 nan 8.250 nan 0.000 0.436 12 Y N 1.227 121.628 120.300 0.168 0.000 2.402 12 Y HA 0.106 4.656 4.550 0.000 0.000 0.333 12 Y C 0.568 176.628 175.900 0.268 0.000 1.076 12 Y CA -0.208 58.032 58.100 0.233 0.000 1.299 12 Y CB 0.283 38.960 38.460 0.361 0.000 1.197 12 Y HN 0.289 nan 8.280 nan 0.000 0.517 13 N N 3.059 121.907 118.700 0.246 0.000 2.405 13 N HA 0.141 4.882 4.740 0.000 0.000 0.299 13 N C -0.564 174.790 175.510 -0.260 0.000 1.075 13 N CA -0.732 52.313 53.050 -0.009 0.000 0.884 13 N CB 1.328 39.756 38.487 -0.098 0.000 1.194 13 N HN 0.675 nan 8.380 nan 0.000 0.491 14 N N 0.239 118.412 118.700 -0.878 0.000 2.381 14 N HA -0.029 4.711 4.740 0.000 0.000 0.254 14 N C 1.080 176.374 175.510 -0.360 0.000 1.264 14 N CA -0.573 51.672 53.050 -1.342 0.000 0.942 14 N CB 0.973 38.530 38.487 -1.550 0.000 1.190 14 N HN 0.683 nan 8.380 nan 0.000 0.495 15 W N 0.394 121.482 121.300 -0.353 0.000 2.338 15 W HA -0.220 4.440 4.660 0.000 0.000 0.304 15 W C 1.409 177.911 176.519 -0.028 0.000 1.212 15 W CA 1.772 59.103 57.345 -0.023 0.000 1.264 15 W CB 0.053 29.549 29.460 0.059 0.000 1.142 15 W HN 0.830 nan 8.180 nan 0.000 0.512 16 E N -0.274 119.804 120.200 -0.204 0.000 2.085 16 E HA -0.236 4.114 4.350 0.000 0.000 0.194 16 E C 1.982 178.409 176.600 -0.287 0.000 0.994 16 E CA 2.465 58.700 56.400 -0.276 0.000 0.801 16 E CB -0.315 29.302 29.700 -0.139 0.000 0.743 16 E HN 0.072 nan 8.360 nan 0.000 0.453 17 T N 0.989 115.409 114.554 -0.223 0.000 2.777 17 T HA -0.073 4.277 4.350 0.000 0.000 0.266 17 T C 1.897 176.540 174.700 -0.095 0.000 1.040 17 T CA 1.211 63.231 62.100 -0.133 0.000 1.141 17 T CB -0.148 68.657 68.868 -0.106 0.000 0.868 17 T HN 0.190 nan 8.240 nan 0.000 0.444 18 I N 1.057 121.548 120.570 -0.132 0.000 2.226 18 I HA -0.184 3.986 4.170 0.000 0.000 0.245 18 I C 2.742 178.731 176.117 -0.214 0.000 1.100 18 I CA 1.458 62.717 61.300 -0.067 0.000 1.374 18 I CB -0.413 37.610 38.000 0.038 0.000 1.057 18 I HN 0.364 nan 8.210 nan 0.000 0.413 19 E N 1.501 121.294 120.200 -0.679 0.000 2.058 19 E HA -0.264 4.086 4.350 0.000 0.000 0.194 19 E C 2.263 178.626 176.600 -0.396 0.000 0.997 19 E CA 1.558 57.542 56.400 -0.693 0.000 0.801 19 E CB -0.071 29.119 29.700 -0.851 0.000 0.746 19 E HN 0.468 nan 8.360 nan 0.000 0.450 20 A N 0.444 123.095 122.820 -0.281 0.000 1.972 20 A HA -0.187 4.133 4.320 0.000 0.000 0.219 20 A C 1.878 179.355 177.584 -0.178 0.000 1.169 20 A CA 1.375 53.293 52.037 -0.198 0.000 0.635 20 A CB -1.158 17.763 19.000 -0.132 0.000 0.810 20 A HN 0.724 nan 8.150 nan 0.000 0.446 21 W N 1.799 122.896 121.300 -0.338 0.000 2.363 21 W HA -0.218 4.442 4.660 0.000 0.000 0.296 21 W C 2.451 178.764 176.519 -0.342 0.000 1.212 21 W CA 2.845 59.944 57.345 -0.410 0.000 1.260 21 W CB -0.501 28.578 29.460 -0.635 0.000 1.131 21 W HN 0.403 nan 8.180 nan 0.000 0.530 22 T N -1.082 113.216 114.554 -0.427 0.000 2.788 22 T HA -0.239 4.111 4.350 0.000 0.000 0.268 22 T C 1.758 176.094 174.700 -0.607 0.000 1.044 22 T CA 1.691 63.393 62.100 -0.663 0.000 1.139 22 T CB -0.434 68.139 68.868 -0.491 0.000 0.867 22 T HN 0.061 nan 8.240 nan 0.000 0.454 23 K N 1.225 121.333 120.400 -0.486 0.000 2.031 23 K HA -0.008 4.313 4.320 0.000 0.000 0.205 23 K C 2.561 178.958 176.600 -0.338 0.000 1.049 23 K CA 1.614 57.680 56.287 -0.368 0.000 0.939 23 K CB -0.775 31.555 32.500 -0.283 0.000 0.717 23 K HN 0.376 nan 8.250 nan 0.000 0.438 24 Q N 0.217 119.807 119.800 -0.350 0.000 2.020 24 Q HA -0.085 4.255 4.340 0.000 0.000 0.202 24 Q C 2.035 177.826 176.000 -0.349 0.000 0.982 24 Q CA 1.938 57.566 55.803 -0.292 0.000 0.838 24 Q CB -0.740 27.855 28.738 -0.237 0.000 0.899 24 Q HN 0.179 nan 8.270 nan 0.000 0.423 25 V N -0.143 119.426 119.914 -0.575 0.000 2.626 25 V HA -0.218 3.902 4.120 0.000 0.000 0.252 25 V C 1.684 177.550 176.094 -0.380 0.000 1.067 25 V CA 2.365 64.348 62.300 -0.529 0.000 1.081 25 V CB -0.484 30.797 31.823 -0.904 0.000 0.686 25 V HN 0.562 nan 8.190 nan 0.000 0.468 26 T N -0.600 113.721 114.554 -0.388 0.000 2.851 26 T HA -0.105 4.245 4.350 0.000 0.000 0.262 26 T C 2.042 176.628 174.700 -0.190 0.000 1.043 26 T CA 1.664 63.606 62.100 -0.263 0.000 1.140 26 T CB -0.206 68.510 68.868 -0.252 0.000 0.872 26 T HN 0.533 nan 8.240 nan 0.000 0.446 27 S N 1.411 116.997 115.700 -0.189 0.000 2.399 27 S HA -0.092 4.378 4.470 0.000 0.000 0.231 27 S C 1.977 176.508 174.600 -0.115 0.000 1.022 27 S CA 0.980 59.098 58.200 -0.136 0.000 0.983 27 S CB -0.237 62.885 63.200 -0.130 0.000 0.803 27 S HN 0.590 nan 8.310 nan 0.000 0.480 28 E N 0.902 121.024 120.200 -0.130 0.000 2.371 28 E HA 0.080 4.430 4.350 0.000 0.000 0.194 28 E C 0.081 176.628 176.600 -0.088 0.000 1.012 28 E CA 0.383 56.724 56.400 -0.098 0.000 0.860 28 E CB 0.122 29.764 29.700 -0.097 0.000 0.811 28 E HN 0.361 nan 8.360 nan 0.000 0.502 29 N N 0.516 119.151 118.700 -0.109 0.000 2.646 29 N HA 0.107 4.847 4.740 0.000 0.000 0.303 29 N C -2.347 173.102 175.510 -0.102 0.000 1.921 29 N CA -0.750 52.240 53.050 -0.099 0.000 0.872 29 N CB 1.285 39.705 38.487 -0.111 0.000 1.327 29 N HN 0.016 nan 8.380 nan 0.000 0.492 30 P HA -0.098 nan 4.420 nan 0.000 0.222 30 P C 0.884 178.137 177.300 -0.078 0.000 1.147 30 P CA 1.217 64.270 63.100 -0.079 0.000 0.790 30 P CB 0.174 31.836 31.700 -0.063 0.000 0.780 31 D N -1.294 119.057 120.400 -0.083 0.000 2.363 31 D HA -0.043 4.597 4.640 0.000 0.000 0.220 31 D C 1.459 177.670 176.300 -0.148 0.000 0.994 31 D CA 0.708 54.651 54.000 -0.095 0.000 0.890 31 D CB -0.591 40.162 40.800 -0.078 0.000 0.906 31 D HN 0.253 nan 8.370 nan 0.000 0.530 32 L N -0.944 120.187 121.223 -0.153 0.000 3.076 32 L HA 0.346 4.686 4.340 0.000 0.000 0.271 32 L C 0.253 177.046 176.870 -0.127 0.000 1.152 32 L CA 0.016 54.742 54.840 -0.191 0.000 0.996 32 L CB 1.121 43.038 42.059 -0.236 0.000 1.453 32 L HN -0.159 nan 8.230 nan 0.000 0.571 33 I N 0.130 120.635 120.570 -0.109 0.000 2.533 33 I HA 0.290 4.460 4.170 0.000 0.000 0.290 33 I C -0.451 175.618 176.117 -0.080 0.000 1.056 33 I CA -0.410 60.834 61.300 -0.093 0.000 1.057 33 I CB 2.222 40.145 38.000 -0.129 0.000 1.240 33 I HN -0.043 nan 8.210 nan 0.000 0.423 34 S N 5.996 121.668 115.700 -0.048 0.000 2.500 34 S HA 0.653 5.123 4.470 0.000 0.000 0.301 34 S C -0.737 173.864 174.600 0.000 0.000 1.092 34 S CA -0.911 57.275 58.200 -0.023 0.000 1.030 34 S CB 2.407 65.613 63.200 0.010 0.000 1.031 34 S HN 0.711 nan 8.310 nan 0.000 0.483 35 R N 1.494 121.988 120.500 -0.010 0.000 2.445 35 R HA 0.652 4.992 4.340 0.000 0.000 0.308 35 R C -0.671 175.678 176.300 0.083 0.000 0.961 35 R CA -0.221 55.887 56.100 0.013 0.000 0.862 35 R CB 1.348 31.598 30.300 -0.083 0.000 1.144 35 R HN 0.965 nan 8.270 nan 0.000 0.447 36 T N 0.148 114.788 114.554 0.145 0.000 2.901 36 T HA 0.744 5.094 4.350 0.000 0.000 0.293 36 T C -0.742 174.093 174.700 0.225 0.000 1.084 36 T CA -0.948 61.256 62.100 0.172 0.000 1.008 36 T CB 1.889 70.857 68.868 0.167 0.000 1.170 36 T HN 0.575 nan 8.240 nan 0.000 0.509 37 A N 1.337 124.267 122.820 0.183 0.000 2.317 37 A HA 0.703 5.023 4.320 0.000 0.000 0.327 37 A C 0.978 178.603 177.584 0.067 0.000 1.178 37 A CA -1.154 50.938 52.037 0.092 0.000 0.817 37 A CB 0.027 19.035 19.000 0.013 0.000 1.189 37 A HN 1.148 nan 8.150 nan 0.000 0.489 38 I N -0.212 120.379 120.570 0.035 0.000 3.956 38 I HA 0.578 4.748 4.170 0.000 0.000 0.333 38 I C 0.576 176.723 176.117 0.049 0.000 1.302 38 I CA 0.291 61.632 61.300 0.069 0.000 1.122 38 I CB 0.018 38.046 38.000 0.047 0.000 1.013 38 I HN 0.707 nan 8.210 nan 0.000 0.405 39 G N 1.070 109.873 108.800 0.005 0.000 2.317 39 G HA2 0.377 4.337 3.960 0.000 0.000 0.293 39 G HA3 0.377 4.337 3.960 0.000 0.000 0.293 39 G C -1.033 173.839 174.900 -0.046 0.000 1.287 39 G CA -0.038 45.055 45.100 -0.011 0.000 0.850 39 G HN 0.245 nan 8.290 nan 0.000 0.515 40 T N -1.906 112.622 114.554 -0.043 0.000 2.908 40 T HA 0.765 5.115 4.350 0.000 0.000 0.290 40 T C 0.683 175.354 174.700 -0.049 0.000 1.034 40 T CA 0.346 62.412 62.100 -0.056 0.000 1.010 40 T CB 1.499 70.339 68.868 -0.046 0.000 1.068 40 T HN 1.540 nan 8.240 nan 0.000 0.481 41 T N -0.304 114.216 114.554 -0.056 0.000 2.770 41 T HA 0.320 4.670 4.350 0.000 0.000 0.281 41 T C 0.912 175.629 174.700 0.028 0.000 0.981 41 T CA -0.699 61.389 62.100 -0.021 0.000 0.955 41 T CB 0.123 68.963 68.868 -0.047 0.000 1.060 41 T HN 0.516 nan 8.240 nan 0.000 0.531 42 F N 0.363 120.277 119.950 -0.060 0.000 2.202 42 F HA 0.126 4.654 4.527 0.000 0.000 0.301 42 F C 1.645 177.424 175.800 -0.035 0.000 1.082 42 F CA 1.293 59.267 58.000 -0.043 0.000 1.313 42 F CB -0.382 38.597 39.000 -0.035 0.000 1.024 42 F HN 0.395 nan 8.300 nan 0.000 0.495 43 L N -0.370 120.822 121.223 -0.050 0.000 2.653 43 L HA 0.307 4.647 4.340 0.000 0.000 0.231 43 L C 1.499 178.311 176.870 -0.095 0.000 1.153 43 L CA 0.506 55.273 54.840 -0.122 0.000 0.933 43 L CB -0.633 41.431 42.059 0.008 0.000 1.175 43 L HN 0.381 nan 8.230 nan 0.000 0.473 44 G N -0.152 108.594 108.800 -0.090 0.000 2.141 44 G HA2 -0.242 3.718 3.960 0.000 0.000 0.242 44 G HA3 -0.242 3.718 3.960 0.000 0.000 0.242 44 G C 0.112 175.002 174.900 -0.018 0.000 0.982 44 G CA -0.332 44.731 45.100 -0.060 0.000 0.662 44 G HN 0.376 nan 8.290 nan 0.000 0.527 45 N N 0.483 119.171 118.700 -0.019 0.000 2.513 45 N HA 0.216 4.956 4.740 0.000 0.000 0.274 45 N C 0.107 175.594 175.510 -0.038 0.000 1.189 45 N CA -0.132 52.932 53.050 0.022 0.000 0.975 45 N CB 0.375 38.831 38.487 -0.052 0.000 1.157 45 N HN 0.466 nan 8.380 nan 0.000 0.465 46 N N 0.765 119.449 118.700 -0.026 0.000 2.430 46 N HA 0.221 4.961 4.740 0.000 0.000 0.265 46 N C -0.263 174.984 175.510 -0.438 0.000 1.100 46 N CA -0.216 52.659 53.050 -0.292 0.000 0.961 46 N CB 1.060 39.233 38.487 -0.524 0.000 1.075 46 N HN 0.364 nan 8.380 nan 0.000 0.478 47 I N 3.889 124.278 120.570 -0.302 0.000 2.278 47 I HA 0.082 4.252 4.170 0.000 0.000 0.296 47 I C -0.437 175.593 176.117 -0.144 0.000 1.121 47 I CA -0.340 60.853 61.300 -0.179 0.000 1.267 47 I CB -0.417 37.532 38.000 -0.086 0.000 1.447 47 I HN 0.373 nan 8.210 nan 0.000 0.509 48 Y N 6.095 126.522 120.300 0.210 0.000 2.309 48 Y HA 0.424 4.974 4.550 0.000 0.000 0.327 48 Y C -0.005 175.955 175.900 0.101 0.000 1.172 48 Y CA -0.607 57.586 58.100 0.155 0.000 1.280 48 Y CB 0.830 39.400 38.460 0.184 0.000 1.234 48 Y HN 0.398 nan 8.280 nan 0.000 0.512 49 L N 4.089 125.443 121.223 0.218 0.000 2.385 49 L HA 0.579 4.919 4.340 0.000 0.000 0.273 49 L C -1.561 175.380 176.870 0.118 0.000 0.990 49 L CA -0.566 54.329 54.840 0.092 0.000 0.821 49 L CB 1.259 43.268 42.059 -0.084 0.000 1.279 49 L HN 0.526 nan 8.230 nan 0.000 0.412 50 L N 4.635 125.918 121.223 0.101 0.000 2.296 50 L HA 0.513 4.853 4.340 0.000 0.000 0.286 50 L C -0.161 176.766 176.870 0.095 0.000 1.023 50 L CA -0.605 54.280 54.840 0.074 0.000 0.812 50 L CB 1.431 43.516 42.059 0.044 0.000 1.223 50 L HN 0.578 nan 8.230 nan 0.000 0.421 51 K N 3.341 123.781 120.400 0.066 0.000 2.268 51 K HA 0.461 4.781 4.320 0.000 0.000 0.276 51 K C -1.216 175.361 176.600 -0.038 0.000 1.080 51 K CA -0.471 55.792 56.287 -0.039 0.000 0.910 51 K CB 1.033 33.511 32.500 -0.037 0.000 1.163 51 K HN 0.367 nan 8.250 nan 0.000 0.465 52 V N 3.497 123.421 119.914 0.017 0.000 2.370 52 V HA 0.775 4.895 4.120 0.000 0.000 0.283 52 V C 0.403 176.536 176.094 0.066 0.000 1.023 52 V CA -0.253 62.093 62.300 0.076 0.000 0.857 52 V CB 0.925 32.879 31.823 0.218 0.000 0.985 52 V HN 1.019 nan 8.190 nan 0.000 0.443 53 G N 3.867 112.647 108.800 -0.034 0.000 2.350 53 G HA2 0.192 4.152 3.960 0.000 0.000 0.304 53 G HA3 0.192 4.152 3.960 0.000 0.000 0.304 53 G C -1.462 173.346 174.900 -0.154 0.000 1.421 53 G CA -0.984 44.069 45.100 -0.079 0.000 0.934 53 G HN 0.370 nan 8.290 nan 0.000 0.632 54 K N 1.413 121.712 120.400 -0.167 0.000 2.349 54 K HA 0.361 4.681 4.320 0.000 0.000 0.289 54 K C -2.185 174.364 176.600 -0.084 0.000 1.064 54 K CA -1.428 54.763 56.287 -0.161 0.000 0.947 54 K CB 0.978 33.413 32.500 -0.108 0.000 1.007 54 K HN 0.183 nan 8.250 nan 0.000 0.478 55 P HA 0.069 nan 4.420 nan 0.000 0.265 55 P C -0.234 177.051 177.300 -0.026 0.000 1.193 55 P CA 0.087 63.161 63.100 -0.043 0.000 0.765 55 P CB 0.756 32.435 31.700 -0.035 0.000 0.823 56 G N 2.532 111.323 108.800 -0.014 0.000 2.576 56 G HA2 0.539 4.499 3.960 0.000 0.000 0.290 56 G HA3 0.539 4.499 3.960 0.000 0.000 0.290 56 G C -3.213 171.689 174.900 0.004 0.000 1.442 56 G CA -0.898 44.199 45.100 -0.005 0.000 0.792 56 G HN 0.338 nan 8.290 nan 0.000 0.491 57 P HA 0.311 nan 4.420 nan 0.000 0.279 57 P C -0.406 176.902 177.300 0.014 0.000 1.239 57 P CA -0.306 62.801 63.100 0.013 0.000 0.789 57 P CB 0.890 32.596 31.700 0.010 0.000 0.933 58 N N -0.335 118.378 118.700 0.022 0.000 2.725 58 N HA -0.162 4.578 4.740 0.000 0.000 0.249 58 N C -0.499 175.025 175.510 0.023 0.000 1.103 58 N CA 1.023 54.087 53.050 0.023 0.000 0.707 58 N CB -1.591 36.906 38.487 0.017 0.000 1.043 58 N HN 0.585 nan 8.380 nan 0.000 0.553 59 K N 0.600 121.014 120.400 0.024 0.000 2.249 59 K HA 0.309 4.630 4.320 0.000 0.000 0.280 59 K C -1.988 174.631 176.600 0.032 0.000 1.033 59 K CA -1.243 55.053 56.287 0.014 0.000 0.946 59 K CB 0.635 33.131 32.500 -0.007 0.000 1.005 59 K HN -0.004 nan 8.250 nan 0.000 0.469 60 P HA 0.125 nan 4.420 nan 0.000 0.273 60 P C -1.334 175.992 177.300 0.043 0.000 1.250 60 P CA -0.448 62.681 63.100 0.048 0.000 0.793 60 P CB 0.787 32.509 31.700 0.036 0.000 1.011 61 A N 0.651 123.535 122.820 0.107 0.000 2.539 61 A HA 0.741 5.061 4.320 0.000 0.000 0.296 61 A C -1.185 176.521 177.584 0.204 0.000 1.073 61 A CA -0.635 51.487 52.037 0.140 0.000 0.700 61 A CB 0.997 20.213 19.000 0.359 0.000 1.296 61 A HN 0.409 nan 8.150 nan 0.000 0.405 62 I N 0.945 121.630 120.570 0.192 0.000 2.474 62 I HA 0.403 4.573 4.170 0.000 0.000 0.294 62 I C -1.131 175.269 176.117 0.473 0.000 1.005 62 I CA -0.388 61.105 61.300 0.322 0.000 1.113 62 I CB 1.851 40.017 38.000 0.276 0.000 1.289 62 I HN 0.691 nan 8.210 nan 0.000 0.436 63 F N 7.364 127.540 119.950 0.377 0.000 2.427 63 F HA 0.618 5.145 4.527 0.000 0.000 0.346 63 F C -0.325 175.579 175.800 0.174 0.000 1.120 63 F CA -0.502 57.731 58.000 0.389 0.000 1.033 63 F CB 1.329 40.619 39.000 0.483 0.000 1.126 63 F HN 0.370 nan 8.300 nan 0.000 0.462 64 M N 6.505 126.000 119.600 -0.175 0.000 2.327 64 M HA 0.352 4.832 4.480 0.000 0.000 0.298 64 M C -2.091 174.095 176.300 -0.189 0.000 1.065 64 M CA -0.487 54.719 55.300 -0.157 0.000 0.916 64 M CB 1.671 34.124 32.600 -0.246 0.000 1.630 64 M HN 0.714 nan 8.290 nan 0.000 0.442 65 D N 3.105 123.512 120.400 0.010 0.000 2.527 65 D HA 0.711 5.351 4.640 0.000 0.000 0.233 65 D C -1.381 174.968 176.300 0.082 0.000 1.063 65 D CA -0.478 53.604 54.000 0.138 0.000 0.880 65 D CB 1.870 42.965 40.800 0.491 0.000 1.457 65 D HN 0.637 nan 8.370 nan 0.000 0.475 66 c N -0.445 118.204 118.600 0.081 0.000 2.913 66 c HA 0.911 5.481 4.570 0.000 0.000 0.322 66 c C 1.116 175.143 174.090 -0.105 0.000 1.292 66 c CA 0.019 56.337 56.329 -0.019 0.000 1.649 66 c CB 0.901 43.404 42.510 -0.012 0.000 2.139 66 c HN 1.155 nan 8.230 nan 0.000 0.475 67 G N 0.392 108.976 108.800 -0.360 0.000 2.176 67 G HA2 -0.260 3.700 3.960 0.000 0.000 0.252 67 G HA3 -0.260 3.700 3.960 0.000 0.000 0.252 67 G C 0.271 175.135 174.900 -0.060 0.000 1.024 67 G CA 0.373 45.112 45.100 -0.602 0.000 0.755 67 G HN 0.620 nan 8.290 nan 0.000 0.507 68 F N 0.352 120.154 119.950 -0.247 0.000 2.095 68 F HA 0.079 4.607 4.527 0.000 0.000 0.298 68 F C 1.942 177.710 175.800 -0.053 0.000 1.104 68 F CA 1.694 59.587 58.000 -0.179 0.000 1.232 68 F CB -0.184 38.605 39.000 -0.352 0.000 0.987 68 F HN 0.455 nan 8.300 nan 0.000 0.475 69 H N -1.671 117.571 119.070 0.286 0.000 2.476 69 H HA 0.453 5.009 4.556 0.000 0.000 0.328 69 H C 0.897 176.429 175.328 0.340 0.000 1.073 69 H CA -0.259 55.951 56.048 0.269 0.000 1.229 69 H CB 1.604 31.525 29.762 0.265 0.000 1.432 69 H HN 0.090 nan 8.280 nan 0.000 0.477 70 A N 3.889 127.003 122.820 0.489 0.000 1.933 70 A HA -0.178 4.143 4.320 0.000 0.000 0.218 70 A C 2.165 180.156 177.584 0.679 0.000 1.175 70 A CA 1.354 53.769 52.037 0.630 0.000 0.628 70 A CB -0.268 19.114 19.000 0.637 0.000 0.814 70 A HN 0.853 nan 8.150 nan 0.000 0.444 71 R N 0.173 120.868 120.500 0.325 0.000 2.307 71 R HA 0.059 4.399 4.340 0.000 0.000 0.199 71 R C -0.285 176.076 176.300 0.101 0.000 1.000 71 R CA 0.768 56.894 56.100 0.043 0.000 1.023 71 R CB -0.301 29.779 30.300 -0.367 0.000 0.908 71 R HN 0.477 nan 8.270 nan 0.000 0.473 72 E N 1.133 121.576 120.200 0.406 0.000 2.110 72 E HA -0.011 4.339 4.350 0.000 0.000 0.300 72 E C -0.283 176.736 176.600 0.699 0.000 1.278 72 E CA -0.498 56.224 56.400 0.536 0.000 1.365 72 E CB 0.012 30.027 29.700 0.524 0.000 1.283 72 E HN 0.347 nan 8.360 nan 0.000 0.490 73 W N 0.386 121.816 121.300 0.218 0.000 2.392 73 W HA -0.122 4.538 4.660 0.000 0.000 0.279 73 W C 1.760 178.480 176.519 0.335 0.000 1.225 73 W CA 0.038 57.435 57.345 0.088 0.000 1.233 73 W CB -0.398 28.775 29.460 -0.477 0.000 1.122 73 W HN 0.422 nan 8.180 nan 0.000 0.561 74 I N -0.180 120.735 120.570 0.575 0.000 2.614 74 I HA -0.214 3.956 4.170 0.000 0.000 0.258 74 I C 2.590 179.005 176.117 0.496 0.000 1.189 74 I CA 1.504 63.160 61.300 0.593 0.000 1.462 74 I CB -0.743 37.524 38.000 0.446 0.000 1.092 74 I HN -0.153 nan 8.210 nan 0.000 0.442 75 S N 0.100 116.085 115.700 0.474 0.000 2.348 75 S HA -0.270 4.200 4.470 0.000 0.000 0.221 75 S C 2.094 176.865 174.600 0.284 0.000 1.033 75 S CA 1.888 60.278 58.200 0.317 0.000 1.010 75 S CB -0.456 62.840 63.200 0.160 0.000 0.891 75 S HN 0.661 nan 8.310 nan 0.000 0.442 76 H N 1.340 120.526 119.070 0.193 0.000 2.352 76 H HA 0.084 4.640 4.556 0.000 0.000 0.299 76 H C 2.398 177.813 175.328 0.145 0.000 1.097 76 H CA 1.495 57.594 56.048 0.086 0.000 1.311 76 H CB -0.835 28.852 29.762 -0.124 0.000 1.377 76 H HN 0.493 nan 8.280 nan 0.000 0.504 77 A N 0.456 123.522 122.820 0.410 0.000 1.933 77 A HA -0.170 4.150 4.320 0.000 0.000 0.218 77 A C 2.176 179.950 177.584 0.316 0.000 1.175 77 A CA 1.437 53.670 52.037 0.327 0.000 0.628 77 A CB -0.948 18.284 19.000 0.386 0.000 0.814 77 A HN 0.427 nan 8.150 nan 0.000 0.444 78 F N 0.131 120.217 119.950 0.226 0.000 2.186 78 F HA -0.184 4.343 4.527 0.000 0.000 0.299 78 F C 2.410 178.358 175.800 0.247 0.000 1.090 78 F CA 1.327 59.452 58.000 0.209 0.000 1.307 78 F CB -0.664 38.404 39.000 0.113 0.000 1.019 78 F HN 0.288 nan 8.300 nan 0.000 0.489 79 c N 0.469 119.102 118.600 0.056 0.000 2.425 79 c HA -0.199 4.371 4.570 0.000 0.000 0.277 79 c C 2.748 176.878 174.090 0.066 0.000 1.280 79 c CA 1.441 57.766 56.329 -0.007 0.000 1.744 79 c CB -1.200 41.363 42.510 0.088 0.000 1.989 79 c HN 0.565 nan 8.230 nan 0.000 0.491 80 Q N -1.206 118.604 119.800 0.017 0.000 2.046 80 Q HA -0.207 4.133 4.340 0.000 0.000 0.200 80 Q C 2.275 178.431 176.000 0.260 0.000 0.975 80 Q CA 1.570 57.306 55.803 -0.112 0.000 0.836 80 Q CB -0.316 28.092 28.738 -0.551 0.000 0.896 80 Q HN 0.819 nan 8.270 nan 0.000 0.428 81 W N 0.744 122.075 121.300 0.053 0.000 2.318 81 W HA -0.268 4.392 4.660 0.000 0.000 0.313 81 W C 1.888 178.327 176.519 -0.133 0.000 1.221 81 W CA 1.422 58.763 57.345 -0.006 0.000 1.266 81 W CB -0.506 28.928 29.460 -0.043 0.000 1.150 81 W HN 0.179 nan 8.180 nan 0.000 0.496 82 F N 0.991 120.820 119.950 -0.202 0.000 2.095 82 F HA -0.285 4.242 4.527 0.000 0.000 0.298 82 F C 2.236 177.959 175.800 -0.130 0.000 1.104 82 F CA 2.741 60.576 58.000 -0.275 0.000 1.232 82 F CB -0.851 37.844 39.000 -0.507 0.000 0.987 82 F HN -0.313 nan 8.300 nan 0.000 0.475 83 V N 1.124 121.097 119.914 0.098 0.000 2.332 83 V HA -0.323 3.797 4.120 0.000 0.000 0.248 83 V C 2.565 178.625 176.094 -0.057 0.000 1.055 83 V CA 2.350 64.699 62.300 0.081 0.000 1.038 83 V CB -0.873 31.180 31.823 0.384 0.000 0.651 83 V HN 0.367 nan 8.190 nan 0.000 0.450 84 R N 0.281 120.749 120.500 -0.053 0.000 2.073 84 R HA -0.248 4.092 4.340 0.000 0.000 0.234 84 R C 2.359 178.464 176.300 -0.325 0.000 1.134 84 R CA 2.171 58.125 56.100 -0.244 0.000 0.952 84 R CB -0.289 29.610 30.300 -0.669 0.000 0.850 84 R HN 0.592 nan 8.270 nan 0.000 0.433 85 E N 0.280 120.236 120.200 -0.407 0.000 2.085 85 E HA -0.182 4.169 4.350 0.000 0.000 0.194 85 E C 1.681 178.134 176.600 -0.245 0.000 0.994 85 E CA 1.737 57.947 56.400 -0.318 0.000 0.801 85 E CB -0.210 29.340 29.700 -0.249 0.000 0.743 85 E HN 0.466 nan 8.360 nan 0.000 0.453 86 A N 0.370 122.975 122.820 -0.358 0.000 1.858 86 A HA -0.154 4.166 4.320 0.000 0.000 0.216 86 A C 2.509 180.051 177.584 -0.070 0.000 1.190 86 A CA 2.221 54.103 52.037 -0.257 0.000 0.617 86 A CB -1.115 17.636 19.000 -0.414 0.000 0.827 86 A HN 0.399 nan 8.150 nan 0.000 0.443 87 V N -2.235 117.625 119.914 -0.089 0.000 2.667 87 V HA -0.074 4.046 4.120 0.000 0.000 0.252 87 V C 2.178 178.288 176.094 0.027 0.000 1.065 87 V CA 1.664 63.946 62.300 -0.031 0.000 1.083 87 V CB -0.843 30.942 31.823 -0.064 0.000 0.692 87 V HN 0.438 nan 8.190 nan 0.000 0.468 88 L N 1.395 122.605 121.223 -0.021 0.000 2.209 88 L HA -0.009 4.331 4.340 0.000 0.000 0.207 88 L C 2.748 179.676 176.870 0.095 0.000 1.094 88 L CA 1.758 56.599 54.840 0.001 0.000 0.790 88 L CB -0.713 41.286 42.059 -0.100 0.000 0.932 88 L HN 0.602 nan 8.230 nan 0.000 0.447 89 T N -4.311 110.294 114.554 0.085 0.000 3.081 89 T HA -0.074 4.276 4.350 0.000 0.000 0.250 89 T C 0.608 175.407 174.700 0.165 0.000 1.100 89 T CA -0.290 61.895 62.100 0.142 0.000 1.038 89 T CB -0.425 68.475 68.868 0.053 0.000 0.962 89 T HN 0.114 nan 8.240 nan 0.000 0.516 90 Y N 2.572 122.894 120.300 0.036 0.000 2.721 90 Y HA 0.355 4.905 4.550 0.000 0.000 0.329 90 Y C 1.419 177.207 175.900 -0.186 0.000 1.211 90 Y CA 0.815 58.889 58.100 -0.043 0.000 1.512 90 Y CB -0.282 38.155 38.460 -0.039 0.000 1.249 90 Y HN 0.416 nan 8.280 nan 0.000 0.549 91 G N 3.787 111.972 108.800 -1.025 0.000 2.194 91 G HA2 -0.348 3.612 3.960 0.000 0.000 0.236 91 G HA3 -0.348 3.612 3.960 0.000 0.000 0.236 91 G C 0.250 174.549 174.900 -1.002 0.000 0.987 91 G CA 0.574 45.021 45.100 -1.089 0.000 0.635 91 G HN 0.723 nan 8.290 nan 0.000 0.520 92 Y N -0.451 119.724 120.300 -0.208 0.000 2.652 92 Y HA 0.434 4.984 4.550 0.000 0.000 0.274 92 Y C 1.186 177.019 175.900 -0.112 0.000 1.148 92 Y CA 0.126 58.148 58.100 -0.131 0.000 1.219 92 Y CB 0.611 39.017 38.460 -0.089 0.000 1.337 92 Y HN 0.182 nan 8.280 nan 0.000 0.490 93 E N 1.807 122.019 120.200 0.020 0.000 2.115 93 E HA 0.121 4.471 4.350 0.000 0.000 0.282 93 E C 0.785 177.323 176.600 -0.104 0.000 0.987 93 E CA 0.298 56.690 56.400 -0.013 0.000 0.797 93 E CB 1.596 31.306 29.700 0.017 0.000 1.086 93 E HN 0.362 nan 8.360 nan 0.000 0.397 94 S N 4.854 120.481 115.700 -0.122 0.000 2.368 94 S HA -0.185 4.285 4.470 0.000 0.000 0.225 94 S C 1.532 175.929 174.600 -0.338 0.000 1.030 94 S CA 0.938 58.998 58.200 -0.232 0.000 0.999 94 S CB -0.366 62.685 63.200 -0.249 0.000 0.844 94 S HN 0.637 nan 8.310 nan 0.000 0.459 95 H N 0.477 119.358 119.070 -0.315 0.000 2.299 95 H HA 0.024 4.580 4.556 0.000 0.000 0.302 95 H C 2.231 176.954 175.328 -1.010 0.000 1.078 95 H CA 1.922 57.596 56.048 -0.623 0.000 1.323 95 H CB -0.446 29.006 29.762 -0.517 0.000 1.381 95 H HN 0.468 nan 8.280 nan 0.000 0.498 96 M N 0.854 120.194 119.600 -0.433 0.000 2.213 96 M HA -0.116 4.364 4.480 0.000 0.000 0.263 96 M C 1.999 178.289 176.300 -0.017 0.000 1.062 96 M CA 1.417 56.621 55.300 -0.160 0.000 1.105 96 M CB -0.384 32.242 32.600 0.043 0.000 1.385 96 M HN 0.031 nan 8.290 nan 0.000 0.417 97 T N -0.090 114.379 114.554 -0.141 0.000 2.737 97 T HA -0.164 4.186 4.350 0.000 0.000 0.265 97 T C 1.674 176.351 174.700 -0.037 0.000 1.038 97 T CA 1.689 63.693 62.100 -0.162 0.000 1.144 97 T CB -0.299 68.335 68.868 -0.390 0.000 0.866 97 T HN 0.593 nan 8.240 nan 0.000 0.434 98 E N 0.421 120.536 120.200 -0.141 0.000 2.058 98 E HA -0.136 4.214 4.350 0.000 0.000 0.194 98 E C 1.870 178.552 176.600 0.138 0.000 0.997 98 E CA 1.132 57.500 56.400 -0.054 0.000 0.801 98 E CB -0.279 29.338 29.700 -0.138 0.000 0.746 98 E HN 0.625 nan 8.360 nan 0.000 0.450 99 F N 0.701 120.709 119.950 0.098 0.000 2.065 99 F HA -0.251 4.277 4.527 0.000 0.000 0.298 99 F C 2.378 178.196 175.800 0.031 0.000 1.112 99 F CA 0.586 58.640 58.000 0.091 0.000 1.212 99 F CB -0.185 38.970 39.000 0.257 0.000 0.975 99 F HN 0.086 nan 8.300 nan 0.000 0.476 100 L N -0.334 121.091 121.223 0.338 0.000 2.291 100 L HA -0.150 4.190 4.340 0.000 0.000 0.214 100 L C 1.830 178.772 176.870 0.120 0.000 1.120 100 L CA 0.449 55.407 54.840 0.196 0.000 0.799 100 L CB -0.634 41.555 42.059 0.216 0.000 0.925 100 L HN 0.180 nan 8.230 nan 0.000 0.446 101 N N 0.533 119.340 118.700 0.179 0.000 2.171 101 N HA -0.107 4.633 4.740 0.000 0.000 0.184 101 N C 1.719 177.259 175.510 0.051 0.000 1.021 101 N CA 1.164 54.282 53.050 0.113 0.000 0.854 101 N CB 0.072 38.622 38.487 0.106 0.000 0.994 101 N HN 0.329 nan 8.380 nan 0.000 0.426 102 K N -0.210 120.223 120.400 0.055 0.000 2.284 102 K HA 0.104 4.425 4.320 0.000 0.000 0.198 102 K C 0.126 176.718 176.600 -0.013 0.000 1.048 102 K CA 0.422 56.725 56.287 0.027 0.000 0.987 102 K CB 0.260 32.789 32.500 0.048 0.000 0.800 102 K HN 0.102 nan 8.250 nan 0.000 0.486 103 L N -2.330 118.859 121.223 -0.057 0.000 2.322 103 L HA 0.575 4.915 4.340 0.000 0.000 0.252 103 L C -1.278 175.458 176.870 -0.223 0.000 1.055 103 L CA -1.087 53.666 54.840 -0.144 0.000 0.849 103 L CB 0.966 42.895 42.059 -0.215 0.000 1.446 103 L HN -0.275 nan 8.230 nan 0.000 0.416 104 D N 0.346 120.598 120.400 -0.247 0.000 2.248 104 D HA 0.475 5.116 4.640 0.000 0.000 0.246 104 D C -1.259 174.833 176.300 -0.347 0.000 1.027 104 D CA 0.278 54.107 54.000 -0.285 0.000 0.853 104 D CB 1.855 42.466 40.800 -0.316 0.000 1.243 104 D HN 0.398 nan 8.370 nan 0.000 0.462 105 F N 1.386 121.309 119.950 -0.045 0.000 2.385 105 F HA 0.248 4.775 4.527 0.000 0.000 0.360 105 F C 0.174 175.916 175.800 -0.096 0.000 1.122 105 F CA -0.873 57.138 58.000 0.018 0.000 1.090 105 F CB 0.738 39.862 39.000 0.208 0.000 1.150 105 F HN 0.178 nan 8.300 nan 0.000 0.472 106 Y N 3.037 123.445 120.300 0.180 0.000 2.404 106 Y HA 0.430 4.980 4.550 0.000 0.000 0.344 106 Y C -0.138 175.597 175.900 -0.276 0.000 0.995 106 Y CA -0.661 57.420 58.100 -0.031 0.000 1.201 106 Y CB 0.884 39.336 38.460 -0.013 0.000 1.151 106 Y HN 0.182 nan 8.280 nan 0.000 0.517 107 V N 6.318 126.216 119.914 -0.026 0.000 2.409 107 V HA 0.249 4.370 4.120 0.000 0.000 0.291 107 V C -0.385 175.672 176.094 -0.061 0.000 1.020 107 V CA -0.925 61.322 62.300 -0.088 0.000 0.848 107 V CB 1.737 33.596 31.823 0.060 0.000 0.990 107 V HN 0.621 nan 8.190 nan 0.000 0.430 108 L N 8.120 129.275 121.223 -0.115 0.000 2.297 108 L HA 0.404 4.744 4.340 0.000 0.000 0.277 108 L C -1.596 175.345 176.870 0.117 0.000 1.040 108 L CA -1.846 53.015 54.840 0.035 0.000 0.867 108 L CB 2.210 44.322 42.059 0.088 0.000 1.244 108 L HN 0.445 nan 8.230 nan 0.000 0.433 109 P HA -0.096 nan 4.420 nan 0.000 0.216 109 P C -0.411 176.982 177.300 0.156 0.000 1.153 109 P CA 0.925 64.159 63.100 0.224 0.000 0.848 109 P CB 0.284 32.213 31.700 0.381 0.000 0.787 110 V N 0.357 120.381 119.914 0.185 0.000 2.577 110 V HA 0.115 4.235 4.120 0.000 0.000 0.294 110 V C 0.798 176.889 176.094 -0.006 0.000 1.052 110 V CA -0.470 61.858 62.300 0.047 0.000 0.891 110 V CB 2.008 33.888 31.823 0.094 0.000 1.017 110 V HN -0.046 nan 8.190 nan 0.000 0.436 111 L N 3.555 124.762 121.223 -0.027 0.000 2.022 111 L HA 0.214 4.554 4.340 0.000 0.000 0.204 111 L C 1.255 178.042 176.870 -0.137 0.000 1.076 111 L CA 1.947 56.737 54.840 -0.084 0.000 0.749 111 L CB -0.229 41.712 42.059 -0.196 0.000 0.903 111 L HN 0.834 nan 8.230 nan 0.000 0.439 112 N N 1.036 119.678 118.700 -0.096 0.000 2.968 112 N HA 0.075 4.815 4.740 0.000 0.000 0.271 112 N C 1.041 176.560 175.510 0.015 0.000 1.174 112 N CA 0.120 53.156 53.050 -0.024 0.000 1.096 112 N CB -0.284 38.249 38.487 0.076 0.000 1.403 112 N HN 0.309 nan 8.380 nan 0.000 0.522 113 I N 0.257 120.729 120.570 -0.163 0.000 2.252 113 I HA -0.200 3.970 4.170 0.000 0.000 0.245 113 I C 1.287 177.319 176.117 -0.141 0.000 1.102 113 I CA 0.782 61.870 61.300 -0.354 0.000 1.385 113 I CB 0.047 37.518 38.000 -0.881 0.000 1.064 113 I HN 0.281 nan 8.210 nan 0.000 0.414 114 D N 0.988 121.350 120.400 -0.063 0.000 2.117 114 D HA -0.144 4.496 4.640 0.000 0.000 0.197 114 D C 2.239 178.617 176.300 0.130 0.000 0.987 114 D CA 1.633 55.650 54.000 0.030 0.000 0.829 114 D CB -0.673 40.165 40.800 0.064 0.000 0.961 114 D HN 0.399 nan 8.370 nan 0.000 0.460 115 G N -0.273 108.655 108.800 0.213 0.000 2.418 115 G HA2 -0.312 3.648 3.960 0.000 0.000 0.217 115 G HA3 -0.312 3.648 3.960 0.000 0.000 0.217 115 G C 1.593 176.789 174.900 0.494 0.000 1.158 115 G CA 0.537 45.874 45.100 0.396 0.000 0.771 115 G HN 0.240 nan 8.290 nan 0.000 0.545 116 Y N 1.400 121.879 120.300 0.298 0.000 2.128 116 Y HA -0.090 4.461 4.550 0.000 0.000 0.284 116 Y C 2.610 178.717 175.900 0.344 0.000 1.154 116 Y CA 1.160 59.453 58.100 0.323 0.000 1.149 116 Y CB -0.306 38.273 38.460 0.200 0.000 0.976 116 Y HN 0.192 nan 8.280 nan 0.000 0.505 117 I N -1.226 119.463 120.570 0.197 0.000 2.264 117 I HA -0.370 3.801 4.170 0.000 0.000 0.248 117 I C 2.087 178.322 176.117 0.196 0.000 1.111 117 I CA 1.766 63.134 61.300 0.114 0.000 1.382 117 I CB -0.577 37.488 38.000 0.108 0.000 1.060 117 I HN 0.230 nan 8.210 nan 0.000 0.418 118 Y N 1.794 122.145 120.300 0.085 0.000 2.293 118 Y HA -0.270 4.281 4.550 0.000 0.000 0.291 118 Y C 2.874 178.844 175.900 0.116 0.000 1.137 118 Y CA 1.957 60.067 58.100 0.016 0.000 1.202 118 Y CB -0.399 37.941 38.460 -0.199 0.000 0.990 118 Y HN 0.295 nan 8.280 nan 0.000 0.537 119 T N -3.947 110.806 114.554 0.331 0.000 2.962 119 T HA -0.205 4.145 4.350 0.000 0.000 0.270 119 T C 1.489 176.330 174.700 0.236 0.000 1.088 119 T CA 1.174 63.459 62.100 0.309 0.000 1.127 119 T CB -0.725 68.467 68.868 0.541 0.000 0.883 119 T HN 0.458 nan 8.240 nan 0.000 0.493 120 W N 2.191 123.526 121.300 0.059 0.000 2.576 120 W HA 0.154 4.814 4.660 0.000 0.000 0.270 120 W C 2.734 179.236 176.519 -0.029 0.000 1.255 120 W CA 1.097 58.453 57.345 0.017 0.000 1.314 120 W CB -0.024 29.330 29.460 -0.177 0.000 1.101 120 W HN 0.484 nan 8.180 nan 0.000 0.595 121 T N -4.658 109.955 114.554 0.099 0.000 3.018 121 T HA 0.190 4.540 4.350 0.000 0.000 0.246 121 T C 1.614 176.223 174.700 -0.152 0.000 1.026 121 T CA 0.500 62.597 62.100 -0.005 0.000 1.081 121 T CB 0.266 69.130 68.868 -0.007 0.000 0.970 121 T HN -0.241 nan 8.240 nan 0.000 0.475 122 K N 0.476 120.666 120.400 -0.350 0.000 2.585 122 K HA 0.315 4.635 4.320 0.000 0.000 0.198 122 K C -0.237 176.144 176.600 -0.364 0.000 1.403 122 K CA 0.253 56.251 56.287 -0.483 0.000 1.021 122 K CB 0.498 32.392 32.500 -1.010 0.000 1.558 122 K HN 0.280 nan 8.250 nan 0.000 0.524 123 N N 1.048 119.524 118.700 -0.374 0.000 2.621 123 N HA 0.097 4.838 4.740 0.000 0.000 0.271 123 N C 0.151 175.686 175.510 0.041 0.000 1.181 123 N CA 0.014 53.016 53.050 -0.080 0.000 0.805 123 N CB 1.346 39.906 38.487 0.122 0.000 1.351 123 N HN -0.190 nan 8.380 nan 0.000 0.539 124 R N 2.920 123.396 120.500 -0.041 0.000 2.200 124 R HA 0.114 4.454 4.340 0.000 0.000 0.234 124 R C 0.833 177.075 176.300 -0.096 0.000 1.127 124 R CA 1.605 57.628 56.100 -0.130 0.000 0.989 124 R CB 0.018 30.155 30.300 -0.271 0.000 0.869 124 R HN 0.550 nan 8.270 nan 0.000 0.459 125 M N -0.531 119.077 119.600 0.012 0.000 2.475 125 M HA 0.093 4.573 4.480 0.000 0.000 0.261 125 M C -0.392 175.946 176.300 0.064 0.000 1.177 125 M CA -0.392 54.901 55.300 -0.012 0.000 0.979 125 M CB -0.563 32.043 32.600 0.010 0.000 1.482 125 M HN 0.183 nan 8.290 nan 0.000 0.484 126 W N 1.884 123.216 121.300 0.054 0.000 2.158 126 W HA 0.022 4.682 4.660 0.000 0.000 0.339 126 W C 0.988 177.548 176.519 0.067 0.000 1.294 126 W CA 0.632 58.053 57.345 0.126 0.000 1.231 126 W CB 0.821 30.482 29.460 0.335 0.000 1.143 126 W HN 0.326 nan 8.180 nan 0.000 0.571 127 R N 2.721 122.789 120.500 -0.721 0.000 2.215 127 R HA 0.099 4.439 4.340 0.000 0.000 0.190 127 R C 0.565 176.714 176.300 -0.252 0.000 0.968 127 R CA 0.196 56.053 56.100 -0.406 0.000 1.122 127 R CB 0.194 30.213 30.300 -0.468 0.000 1.151 127 R HN 0.321 nan 8.270 nan 0.000 0.582 128 K N 0.781 120.817 120.400 -0.607 0.000 2.440 128 K HA 0.132 4.452 4.320 0.000 0.000 0.252 128 K C 0.378 177.187 176.600 0.348 0.000 1.044 128 K CA 0.143 56.389 56.287 -0.069 0.000 0.962 128 K CB 0.500 32.925 32.500 -0.124 0.000 1.269 128 K HN 0.163 nan 8.250 nan 0.000 0.505 129 T N -1.034 113.686 114.554 0.276 0.000 2.753 129 T HA 0.182 4.532 4.350 0.000 0.000 0.309 129 T C 0.781 175.638 174.700 0.263 0.000 1.043 129 T CA -0.441 61.799 62.100 0.234 0.000 0.964 129 T CB 0.492 69.401 68.868 0.069 0.000 1.206 129 T HN 0.335 nan 8.240 nan 0.000 0.528 130 R N 0.361 120.884 120.500 0.039 0.000 2.629 130 R HA 0.266 4.606 4.340 0.000 0.000 0.386 130 R C 0.510 176.611 176.300 -0.331 0.000 1.071 130 R CA -0.231 55.794 56.100 -0.126 0.000 1.104 130 R CB -0.158 30.051 30.300 -0.150 0.000 1.370 130 R HN 0.850 nan 8.270 nan 0.000 0.574 131 S N 0.421 115.768 115.700 -0.587 0.000 2.585 131 S HA 0.203 4.673 4.470 0.000 0.000 0.273 131 S C 0.728 174.875 174.600 -0.755 0.000 1.339 131 S CA -0.475 56.844 58.200 -1.469 0.000 1.028 131 S CB 1.179 63.742 63.200 -1.062 0.000 0.906 131 S HN 0.257 nan 8.310 nan 0.000 0.528 132 T N 0.606 114.738 114.554 -0.705 0.000 2.882 132 T HA 0.406 4.757 4.350 0.000 0.000 0.287 132 T C -0.416 174.211 174.700 -0.122 0.000 1.014 132 T CA -0.917 61.057 62.100 -0.210 0.000 1.049 132 T CB 0.098 68.962 68.868 -0.006 0.000 1.001 132 T HN 0.671 nan 8.240 nan 0.000 0.525 133 N N 0.542 119.206 118.700 -0.061 0.000 2.314 133 N HA 0.502 5.242 4.740 0.000 0.000 0.294 133 N C -0.515 174.984 175.510 -0.018 0.000 1.029 133 N CA -0.552 52.479 53.050 -0.031 0.000 0.845 133 N CB 2.031 40.471 38.487 -0.079 0.000 1.321 133 N HN 0.993 nan 8.380 nan 0.000 0.481 134 A N 0.485 123.309 122.820 0.006 0.000 2.540 134 A HA 0.446 4.766 4.320 0.000 0.000 0.239 134 A C 1.335 178.915 177.584 -0.006 0.000 1.061 134 A CA 0.942 52.984 52.037 0.009 0.000 0.758 134 A CB -0.495 18.518 19.000 0.023 0.000 0.991 134 A HN 0.998 nan 8.150 nan 0.000 0.502 135 G N 0.744 109.541 108.800 -0.006 0.000 2.162 135 G HA2 -0.072 3.888 3.960 0.000 0.000 0.260 135 G HA3 -0.072 3.888 3.960 0.000 0.000 0.260 135 G C 0.418 175.304 174.900 -0.023 0.000 0.976 135 G CA 1.077 46.171 45.100 -0.011 0.000 0.655 135 G HN 2.023 nan 8.290 nan 0.000 0.533 136 T N -1.929 112.607 114.554 -0.030 0.000 2.853 136 T HA 0.595 4.945 4.350 0.000 0.000 0.311 136 T C 1.301 175.982 174.700 -0.031 0.000 1.307 136 T CA 1.119 63.195 62.100 -0.040 0.000 1.019 136 T CB 1.150 69.975 68.868 -0.072 0.000 1.264 136 T HN 0.843 nan 8.240 nan 0.000 0.497 137 T N -0.589 113.950 114.554 -0.025 0.000 3.081 137 T HA 0.208 4.558 4.350 0.000 0.000 0.250 137 T C 1.040 175.729 174.700 -0.018 0.000 1.100 137 T CA -0.026 62.065 62.100 -0.016 0.000 1.038 137 T CB -0.739 68.126 68.868 -0.005 0.000 0.962 137 T HN 0.570 nan 8.240 nan 0.000 0.516 138 c N 2.860 121.443 118.600 -0.029 0.000 2.653 138 c HA 0.429 4.999 4.570 0.000 0.000 0.421 138 c C 0.539 174.619 174.090 -0.016 0.000 1.334 138 c CA -0.954 55.366 56.329 -0.014 0.000 1.885 138 c CB -0.976 41.501 42.510 -0.055 0.000 2.645 138 c HN 0.477 nan 8.230 nan 0.000 0.601 139 I N 2.840 123.446 120.570 0.060 0.000 2.493 139 I HA 0.675 4.845 4.170 0.000 0.000 0.298 139 I C 0.613 176.849 176.117 0.199 0.000 0.998 139 I CA 0.648 61.976 61.300 0.047 0.000 1.137 139 I CB 0.613 38.566 38.000 -0.079 0.000 1.310 139 I HN 1.024 nan 8.210 nan 0.000 0.445 140 G N 4.179 113.042 108.800 0.106 0.000 2.675 140 G HA2 -0.056 3.904 3.960 0.000 0.000 0.686 140 G HA3 -0.056 3.904 3.960 0.000 0.000 0.686 140 G C -0.716 174.319 174.900 0.224 0.000 1.215 140 G CA -0.942 44.271 45.100 0.189 0.000 0.777 140 G HN 0.652 nan 8.290 nan 0.000 0.638 141 T N 1.025 115.686 114.554 0.179 0.000 2.887 141 T HA 0.534 4.884 4.350 0.000 0.000 0.288 141 T C -0.525 174.242 174.700 0.111 0.000 1.021 141 T CA -0.382 61.823 62.100 0.175 0.000 1.000 141 T CB 1.858 70.743 68.868 0.029 0.000 1.034 141 T HN 0.741 nan 8.240 nan 0.000 0.467 142 D N 3.289 123.752 120.400 0.106 0.000 2.338 142 D HA 0.157 4.797 4.640 0.000 0.000 0.255 142 D C -1.151 175.270 176.300 0.203 0.000 1.237 142 D CA -2.179 51.921 54.000 0.167 0.000 0.883 142 D CB 1.333 42.230 40.800 0.161 0.000 1.087 142 D HN 0.092 nan 8.370 nan 0.000 0.485 143 P HA -0.147 nan 4.420 nan 0.000 0.218 143 P C 0.754 178.322 177.300 0.447 0.000 1.148 143 P CA 0.756 63.958 63.100 0.171 0.000 0.822 143 P CB 0.365 32.050 31.700 -0.026 0.000 0.784 144 N N -0.519 118.514 118.700 0.554 0.000 2.370 144 N HA -0.001 4.739 4.740 0.000 0.000 0.198 144 N C 0.931 176.696 175.510 0.425 0.000 1.156 144 N CA 0.134 53.532 53.050 0.581 0.000 0.839 144 N CB -0.218 38.556 38.487 0.479 0.000 0.989 144 N HN -0.106 nan 8.380 nan 0.000 0.468 145 R N -0.871 119.838 120.500 0.349 0.000 2.535 145 R HA 0.225 4.565 4.340 0.000 0.000 0.323 145 R C 0.391 176.876 176.300 0.308 0.000 0.979 145 R CA -0.068 56.181 56.100 0.248 0.000 1.120 145 R CB -0.320 30.045 30.300 0.109 0.000 1.306 145 R HN 0.264 nan 8.270 nan 0.000 0.540 146 N N 0.062 118.944 118.700 0.304 0.000 2.203 146 N HA 0.111 4.851 4.740 0.000 0.000 0.207 146 N C -0.660 174.765 175.510 -0.143 0.000 1.130 146 N CA -0.038 53.080 53.050 0.114 0.000 0.861 146 N CB 0.447 38.864 38.487 -0.117 0.000 1.005 146 N HN -0.100 nan 8.380 nan 0.000 0.507 147 F N 0.628 120.627 119.950 0.082 0.000 2.403 147 F HA 0.187 4.714 4.527 0.000 0.000 0.326 147 F C 1.057 176.850 175.800 -0.011 0.000 1.081 147 F CA -0.841 57.097 58.000 -0.104 0.000 1.041 147 F CB 0.729 39.690 39.000 -0.066 0.000 1.234 147 F HN -0.150 nan 8.300 nan 0.000 0.503 148 D N 1.937 122.352 120.400 0.026 0.000 2.885 148 D HA 0.300 4.940 4.640 0.000 0.000 0.234 148 D C -0.810 175.677 176.300 0.312 0.000 1.129 148 D CA 0.237 54.313 54.000 0.127 0.000 0.991 148 D CB -0.499 40.352 40.800 0.085 0.000 1.137 148 D HN 0.506 nan 8.370 nan 0.000 0.459 149 A N 0.377 123.341 122.820 0.240 0.000 2.409 149 A HA 0.585 4.905 4.320 0.000 0.000 0.300 149 A C 1.056 178.351 177.584 -0.481 0.000 1.273 149 A CA -0.319 51.719 52.037 0.002 0.000 0.774 149 A CB 0.701 19.901 19.000 0.333 0.000 1.144 149 A HN 0.310 nan 8.150 nan 0.000 0.472 150 G N 1.306 109.590 108.800 -0.861 0.000 2.422 150 G HA2 -0.280 3.680 3.960 0.000 0.000 0.301 150 G HA3 -0.280 3.680 3.960 0.000 0.000 0.301 150 G C 0.257 175.064 174.900 -0.155 0.000 0.981 150 G CA 0.749 45.480 45.100 -0.616 0.000 0.994 150 G HN 1.525 nan 8.290 nan 0.000 0.514 151 W N -0.794 120.401 121.300 -0.175 0.000 2.385 151 W HA 0.305 4.965 4.660 0.000 0.000 0.336 151 W C 1.259 177.739 176.519 -0.065 0.000 1.351 151 W CA 0.473 57.767 57.345 -0.087 0.000 1.295 151 W CB -0.047 29.367 29.460 -0.076 0.000 1.239 151 W HN 0.927 nan 8.180 nan 0.000 0.565 152 c N 5.157 123.237 118.600 -0.866 0.000 4.331 152 c HA -0.299 4.271 4.570 0.000 0.000 0.293 152 c C 1.989 175.808 174.090 -0.452 0.000 1.436 152 c CA 1.974 57.755 56.329 -0.912 0.000 1.993 152 c CB -2.541 38.949 42.510 -1.701 0.000 1.266 152 c HN 0.935 nan 8.230 nan 0.000 0.795 153 T N -4.324 110.081 114.554 -0.249 0.000 3.051 153 T HA 0.346 4.697 4.350 0.000 0.000 0.255 153 T C 0.553 175.203 174.700 -0.083 0.000 1.085 153 T CA 1.219 63.240 62.100 -0.131 0.000 1.109 153 T CB 0.541 69.371 68.868 -0.063 0.000 0.921 153 T HN 0.924 nan 8.240 nan 0.000 0.488 154 T N -1.018 113.490 114.554 -0.077 0.000 2.886 154 T HA 0.471 4.821 4.350 0.000 0.000 0.330 154 T C 0.470 175.147 174.700 -0.040 0.000 1.488 154 T CA 0.401 62.475 62.100 -0.043 0.000 1.054 154 T CB 0.886 69.751 68.868 -0.005 0.000 1.348 154 T HN 0.910 nan 8.240 nan 0.000 0.489 155 G N 1.175 109.951 108.800 -0.040 0.000 2.168 155 G HA2 0.175 4.135 3.960 0.000 0.000 0.257 155 G HA3 0.175 4.135 3.960 0.000 0.000 0.257 155 G C 0.233 175.099 174.900 -0.056 0.000 0.997 155 G CA 0.543 45.619 45.100 -0.040 0.000 0.708 155 G HN 1.494 nan 8.290 nan 0.000 0.520 156 A N -1.431 121.339 122.820 -0.084 0.000 2.556 156 A HA 0.935 5.255 4.320 0.000 0.000 0.294 156 A C -0.152 177.370 177.584 -0.104 0.000 1.091 156 A CA 0.518 52.494 52.037 -0.101 0.000 0.704 156 A CB 1.716 20.614 19.000 -0.170 0.000 1.300 156 A HN 1.597 nan 8.150 nan 0.000 0.406 157 S N -0.812 114.850 115.700 -0.063 0.000 2.503 157 S HA 0.545 5.015 4.470 0.000 0.000 0.301 157 S C 0.910 175.546 174.600 0.059 0.000 1.087 157 S CA 0.299 58.492 58.200 -0.012 0.000 1.042 157 S CB 1.182 64.393 63.200 0.020 0.000 1.043 157 S HN 1.367 nan 8.310 nan 0.000 0.489 158 T N 0.043 114.627 114.554 0.050 0.000 3.129 158 T HA 0.150 4.500 4.350 0.000 0.000 0.251 158 T C 0.173 174.985 174.700 0.187 0.000 1.117 158 T CA -0.065 62.118 62.100 0.139 0.000 1.034 158 T CB -0.289 68.603 68.868 0.041 0.000 0.968 158 T HN 0.500 nan 8.240 nan 0.000 0.526 159 D N 2.430 122.881 120.400 0.086 0.000 2.316 159 D HA 0.279 4.919 4.640 0.000 0.000 0.245 159 D C -1.821 174.293 176.300 -0.310 0.000 1.171 159 D CA -2.757 51.196 54.000 -0.078 0.000 0.856 159 D CB 1.846 42.611 40.800 -0.058 0.000 1.090 159 D HN -0.039 nan 8.370 nan 0.000 0.476 160 P HA -0.072 nan 4.420 nan 0.000 0.223 160 P C 0.874 177.881 177.300 -0.487 0.000 1.144 160 P CA 0.710 63.082 63.100 -1.213 0.000 0.783 160 P CB 0.205 31.413 31.700 -0.821 0.000 0.771 161 c N -1.872 116.572 118.600 -0.260 0.000 2.594 161 c HA 0.129 4.700 4.570 0.000 0.000 0.265 161 c C 1.041 175.079 174.090 -0.087 0.000 1.351 161 c CA -0.301 55.954 56.329 -0.124 0.000 1.744 161 c CB -1.219 41.241 42.510 -0.083 0.000 1.890 161 c HN 0.236 nan 8.230 nan 0.000 0.551 162 D N 1.214 121.567 120.400 -0.078 0.000 2.313 162 D HA 0.047 4.687 4.640 0.000 0.000 0.247 162 D C 0.912 177.183 176.300 -0.049 0.000 1.094 162 D CA 0.071 54.043 54.000 -0.046 0.000 0.925 162 D CB 0.677 41.468 40.800 -0.015 0.000 1.188 162 D HN 0.266 nan 8.370 nan 0.000 0.430 163 E N 0.042 120.186 120.200 -0.093 0.000 2.268 163 E HA -0.101 4.249 4.350 0.000 0.000 0.195 163 E C 1.302 177.854 176.600 -0.080 0.000 0.995 163 E CA 0.891 57.204 56.400 -0.145 0.000 0.836 163 E CB -0.011 29.589 29.700 -0.167 0.000 0.763 163 E HN 0.486 nan 8.360 nan 0.000 0.491 164 T N -2.214 112.325 114.554 -0.025 0.000 3.248 164 T HA 0.054 4.404 4.350 0.000 0.000 0.271 164 T C 0.219 174.957 174.700 0.063 0.000 1.005 164 T CA -0.722 61.385 62.100 0.011 0.000 0.902 164 T CB -0.690 68.163 68.868 -0.025 0.000 1.102 164 T HN -0.064 nan 8.240 nan 0.000 0.548 165 Y N 2.373 122.647 120.300 -0.043 0.000 2.805 165 Y HA 0.187 4.737 4.550 0.000 0.000 0.331 165 Y C 1.533 177.444 175.900 0.018 0.000 1.241 165 Y CA -1.442 56.643 58.100 -0.025 0.000 1.546 165 Y CB 0.244 38.692 38.460 -0.019 0.000 1.248 165 Y HN 0.553 nan 8.280 nan 0.000 0.559 166 c N 4.441 122.773 118.600 -0.446 0.000 2.626 166 c HA 0.663 5.233 4.570 0.000 0.000 0.266 166 c C 1.096 175.029 174.090 -0.262 0.000 1.317 166 c CA 0.067 56.208 56.329 -0.313 0.000 1.716 166 c CB -1.570 40.665 42.510 -0.459 0.000 1.819 166 c HN 1.435 nan 8.230 nan 0.000 0.578 167 G N 1.040 109.175 108.800 -1.108 0.000 2.685 167 G HA2 -0.038 3.922 3.960 0.000 0.000 0.387 167 G HA3 -0.038 3.922 3.960 0.000 0.000 0.387 167 G C 0.490 175.333 174.900 -0.096 0.000 1.324 167 G CA 0.335 45.065 45.100 -0.618 0.000 0.878 167 G HN 1.191 nan 8.290 nan 0.000 0.527 168 S N -0.725 115.001 115.700 0.044 0.000 2.470 168 S HA 0.632 5.102 4.470 0.000 0.000 0.225 168 S C 1.051 175.686 174.600 0.059 0.000 1.006 168 S CA 1.682 59.965 58.200 0.139 0.000 0.934 168 S CB 0.252 63.499 63.200 0.079 0.000 0.778 168 S HN 2.488 nan 8.310 nan 0.000 0.517 169 A N 0.254 122.906 122.820 -0.280 0.000 2.601 169 A HA 0.776 5.096 4.320 0.000 0.000 0.291 169 A C -0.581 176.225 177.584 -1.296 0.000 1.075 169 A CA -0.543 50.909 52.037 -0.974 0.000 0.671 169 A CB 0.204 18.888 19.000 -0.528 0.000 1.277 169 A HN 0.947 nan 8.150 nan 0.000 0.417 170 A N 0.402 122.103 122.820 -1.865 0.000 2.540 170 A HA 0.481 4.801 4.320 0.000 0.000 0.239 170 A C 0.669 177.827 177.584 -0.710 0.000 1.061 170 A CA 1.205 52.480 52.037 -1.271 0.000 0.758 170 A CB -0.744 17.702 19.000 -0.923 0.000 0.991 170 A HN 1.458 nan 8.150 nan 0.000 0.502 171 E N 0.701 120.533 120.200 -0.613 0.000 3.070 171 E HA -0.247 4.104 4.350 0.000 0.000 0.285 171 E C 1.144 177.520 176.600 -0.375 0.000 0.972 171 E CA 0.767 56.853 56.400 -0.523 0.000 0.915 171 E CB -2.086 27.328 29.700 -0.477 0.000 1.466 171 E HN 1.072 nan 8.360 nan 0.000 0.432 172 S N -0.577 114.915 115.700 -0.347 0.000 2.447 172 S HA -0.089 4.381 4.470 0.000 0.000 0.233 172 S C 0.812 175.310 174.600 -0.169 0.000 1.006 172 S CA 0.503 58.566 58.200 -0.229 0.000 0.957 172 S CB 0.260 63.344 63.200 -0.193 0.000 0.773 172 S HN 0.174 nan 8.310 nan 0.000 0.507 173 E N 1.671 121.750 120.200 -0.202 0.000 2.313 173 E HA 0.284 4.634 4.350 0.000 0.000 0.276 173 E C 0.558 177.071 176.600 -0.145 0.000 1.031 173 E CA -0.228 56.081 56.400 -0.151 0.000 0.857 173 E CB 1.026 30.626 29.700 -0.167 0.000 1.040 173 E HN 0.349 nan 8.360 nan 0.000 0.408 174 K N 1.910 122.271 120.400 -0.065 0.000 2.103 174 K HA -0.219 4.101 4.320 0.000 0.000 0.207 174 K C 1.431 177.975 176.600 -0.092 0.000 1.048 174 K CA 1.558 57.811 56.287 -0.057 0.000 0.930 174 K CB 0.147 32.650 32.500 0.006 0.000 0.716 174 K HN 0.326 nan 8.250 nan 0.000 0.444 175 E N -0.284 119.854 120.200 -0.105 0.000 2.072 175 E HA -0.135 4.216 4.350 0.000 0.000 0.191 175 E C 2.115 178.611 176.600 -0.173 0.000 0.985 175 E CA 1.868 58.193 56.400 -0.124 0.000 0.801 175 E CB -0.366 29.252 29.700 -0.136 0.000 0.750 175 E HN 0.453 nan 8.360 nan 0.000 0.452 176 T N -0.733 113.649 114.554 -0.286 0.000 2.857 176 T HA -0.100 4.250 4.350 0.000 0.000 0.266 176 T C 1.881 176.310 174.700 -0.452 0.000 1.048 176 T CA 1.249 63.056 62.100 -0.488 0.000 1.139 176 T CB -0.122 68.197 68.868 -0.915 0.000 0.874 176 T HN -0.060 nan 8.240 nan 0.000 0.455 177 K N 2.393 122.586 120.400 -0.345 0.000 2.057 177 K HA 0.181 4.501 4.320 0.000 0.000 0.207 177 K C 2.401 178.918 176.600 -0.138 0.000 1.049 177 K CA 1.483 57.615 56.287 -0.259 0.000 0.931 177 K CB -1.063 31.320 32.500 -0.195 0.000 0.714 177 K HN 0.408 nan 8.250 nan 0.000 0.440 178 A N 0.801 123.569 122.820 -0.086 0.000 1.902 178 A HA -0.092 4.228 4.320 0.000 0.000 0.217 178 A C 2.279 179.904 177.584 0.068 0.000 1.181 178 A CA 1.548 53.584 52.037 -0.001 0.000 0.623 178 A CB -0.687 18.311 19.000 -0.003 0.000 0.818 178 A HN 0.417 nan 8.150 nan 0.000 0.443 179 L N -0.796 120.463 121.223 0.059 0.000 2.027 179 L HA -0.086 4.254 4.340 0.000 0.000 0.206 179 L C 2.817 179.769 176.870 0.137 0.000 1.074 179 L CA 1.424 56.362 54.840 0.163 0.000 0.745 179 L CB -0.385 41.831 42.059 0.261 0.000 0.898 179 L HN 0.375 nan 8.230 nan 0.000 0.433 180 A N -0.466 122.344 122.820 -0.018 0.000 1.933 180 A HA -0.255 4.065 4.320 0.000 0.000 0.218 180 A C 1.855 179.488 177.584 0.082 0.000 1.175 180 A CA 2.004 53.931 52.037 -0.183 0.000 0.628 180 A CB -0.676 17.950 19.000 -0.622 0.000 0.814 180 A HN 0.504 nan 8.150 nan 0.000 0.444 181 D N -1.244 119.185 120.400 0.048 0.000 2.117 181 D HA -0.116 4.524 4.640 0.000 0.000 0.197 181 D C 1.598 177.968 176.300 0.116 0.000 0.987 181 D CA 1.176 55.221 54.000 0.076 0.000 0.829 181 D CB -0.392 40.439 40.800 0.051 0.000 0.961 181 D HN 0.478 nan 8.370 nan 0.000 0.460 182 F N 1.146 121.116 119.950 0.035 0.000 2.102 182 F HA -0.089 4.438 4.527 0.000 0.000 0.298 182 F C 2.167 177.971 175.800 0.007 0.000 1.105 182 F CA 1.110 59.126 58.000 0.028 0.000 1.239 182 F CB -0.162 38.873 39.000 0.058 0.000 0.991 182 F HN -0.122 nan 8.300 nan 0.000 0.474 183 I N 0.074 120.716 120.570 0.121 0.000 2.226 183 I HA -0.291 3.880 4.170 0.000 0.000 0.245 183 I C 2.530 178.632 176.117 -0.025 0.000 1.100 183 I CA 1.288 62.597 61.300 0.016 0.000 1.374 183 I CB -0.532 37.547 38.000 0.132 0.000 1.057 183 I HN 0.100 nan 8.210 nan 0.000 0.413 184 R N 0.677 121.236 120.500 0.097 0.000 2.105 184 R HA -0.154 4.186 4.340 0.000 0.000 0.239 184 R C 1.876 178.145 176.300 -0.053 0.000 1.135 184 R CA 1.374 57.502 56.100 0.047 0.000 0.967 184 R CB -0.353 30.023 30.300 0.126 0.000 0.861 184 R HN 0.402 nan 8.270 nan 0.000 0.442 185 N N 0.449 119.079 118.700 -0.116 0.000 2.459 185 N HA -0.043 4.697 4.740 0.000 0.000 0.181 185 N C -0.266 175.112 175.510 -0.220 0.000 1.046 185 N CA 0.730 53.685 53.050 -0.159 0.000 0.904 185 N CB 0.110 38.490 38.487 -0.179 0.000 0.964 185 N HN 0.174 nan 8.380 nan 0.000 0.444 186 N N 0.208 118.732 118.700 -0.293 0.000 2.682 186 N HA 0.032 4.772 4.740 0.000 0.000 0.252 186 N C 0.316 175.760 175.510 -0.109 0.000 1.081 186 N CA 0.078 52.982 53.050 -0.244 0.000 0.844 186 N CB 1.494 39.702 38.487 -0.465 0.000 1.167 186 N HN 0.002 nan 8.380 nan 0.000 0.523 187 S N 0.311 115.995 115.700 -0.026 0.000 2.413 187 S HA -0.340 4.130 4.470 0.000 0.000 0.299 187 S C 1.474 176.089 174.600 0.025 0.000 1.395 187 S CA 2.273 60.469 58.200 -0.006 0.000 1.381 187 S CB -0.875 62.320 63.200 -0.007 0.000 1.679 187 S HN 0.468 nan 8.310 nan 0.000 0.753 188 S N 1.119 116.848 115.700 0.047 0.000 2.456 188 S HA 0.416 4.886 4.470 0.000 0.000 0.224 188 S C 0.771 175.454 174.600 0.139 0.000 1.035 188 S CA 0.367 58.624 58.200 0.096 0.000 0.940 188 S CB -0.130 63.151 63.200 0.136 0.000 0.799 188 S HN 0.622 nan 8.310 nan 0.000 0.508 189 I N 2.700 123.357 120.570 0.145 0.000 2.396 189 I HA 0.141 4.311 4.170 0.000 0.000 0.289 189 I C 0.856 177.077 176.117 0.174 0.000 1.056 189 I CA -0.198 61.229 61.300 0.212 0.000 1.365 189 I CB 0.929 39.069 38.000 0.232 0.000 1.407 189 I HN -0.033 nan 8.210 nan 0.000 0.509 190 K N 4.902 125.427 120.400 0.210 0.000 2.367 190 K HA 0.419 4.739 4.320 0.000 0.000 0.195 190 K C 0.107 176.897 176.600 0.317 0.000 1.060 190 K CA 0.200 56.620 56.287 0.221 0.000 1.022 190 K CB 0.954 33.571 32.500 0.196 0.000 0.894 190 K HN 0.649 nan 8.250 nan 0.000 0.540 191 A N 0.512 123.532 122.820 0.333 0.000 2.549 191 A HA 0.602 4.922 4.320 0.000 0.000 0.297 191 A C -2.039 175.816 177.584 0.452 0.000 1.061 191 A CA -0.641 51.639 52.037 0.404 0.000 0.690 191 A CB 1.236 20.466 19.000 0.382 0.000 1.287 191 A HN 0.128 nan 8.150 nan 0.000 0.402 192 Y N 1.688 122.181 120.300 0.321 0.000 2.361 192 Y HA 0.729 5.280 4.550 0.000 0.000 0.337 192 Y C -1.533 174.582 175.900 0.359 0.000 0.965 192 Y CA -0.944 57.356 58.100 0.334 0.000 1.091 192 Y CB 1.458 40.050 38.460 0.219 0.000 1.182 192 Y HN 0.621 nan 8.280 nan 0.000 0.450 193 L N 5.877 126.929 121.223 -0.285 0.000 2.385 193 L HA 0.611 4.951 4.340 0.000 0.000 0.273 193 L C -0.532 176.116 176.870 -0.371 0.000 0.990 193 L CA -0.838 53.932 54.840 -0.116 0.000 0.821 193 L CB 2.334 44.422 42.059 0.048 0.000 1.279 193 L HN 0.649 nan 8.230 nan 0.000 0.412 194 T N 3.855 118.319 114.554 -0.150 0.000 2.881 194 T HA 0.638 4.988 4.350 0.000 0.000 0.290 194 T C -0.822 173.942 174.700 0.108 0.000 1.000 194 T CA -0.443 61.581 62.100 -0.126 0.000 0.978 194 T CB 0.891 69.649 68.868 -0.183 0.000 0.997 194 T HN 0.261 nan 8.240 nan 0.000 0.443 195 I N 5.865 126.450 120.570 0.024 0.000 2.354 195 I HA 0.479 4.649 4.170 0.000 0.000 0.292 195 I C 0.503 176.628 176.117 0.014 0.000 0.989 195 I CA -0.584 60.773 61.300 0.095 0.000 1.188 195 I CB 0.982 39.019 38.000 0.062 0.000 1.342 195 I HN 0.712 nan 8.210 nan 0.000 0.457 196 H N 3.135 122.290 119.070 0.142 0.000 2.908 196 H HA 0.676 5.232 4.556 0.000 0.000 0.350 196 H C -0.471 174.997 175.328 0.234 0.000 1.217 196 H CA -0.598 55.566 56.048 0.193 0.000 1.168 196 H CB 2.668 32.531 29.762 0.169 0.000 1.891 196 H HN 0.628 nan 8.280 nan 0.000 0.566 197 S N 0.086 116.053 115.700 0.445 0.000 2.618 197 S HA 0.582 5.052 4.470 0.000 0.000 0.277 197 S C -1.362 173.459 174.600 0.368 0.000 1.138 197 S CA -0.835 57.595 58.200 0.384 0.000 0.844 197 S CB 1.972 65.431 63.200 0.432 0.000 1.127 197 S HN 0.608 nan 8.310 nan 0.000 0.474 198 Y N -1.587 118.769 120.300 0.094 0.000 2.659 198 Y HA 0.923 5.473 4.550 0.000 0.000 0.333 198 Y C 0.728 176.584 175.900 -0.073 0.000 1.064 198 Y CA -0.949 57.144 58.100 -0.011 0.000 1.141 198 Y CB 1.348 39.741 38.460 -0.112 0.000 1.316 198 Y HN 0.729 nan 8.280 nan 0.000 0.509 199 S N -1.528 114.170 115.700 -0.002 0.000 4.575 199 S HA -0.116 4.354 4.470 0.000 0.000 0.051 199 S C -0.577 173.882 174.600 -0.236 0.000 0.854 199 S CA 0.059 58.189 58.200 -0.116 0.000 1.004 199 S CB -0.902 62.163 63.200 -0.226 0.000 0.457 199 S HN 0.798 nan 8.310 nan 0.000 0.794 200 Q N 0.292 119.849 119.800 -0.404 0.000 2.455 200 Q HA -0.139 4.201 4.340 0.000 0.000 0.343 200 Q C -0.710 174.716 176.000 -0.958 0.000 1.458 200 Q CA 1.106 56.239 55.803 -1.118 0.000 0.923 200 Q CB -1.136 27.099 28.738 -0.837 0.000 1.149 200 Q HN 0.625 nan 8.270 nan 0.000 0.357 201 M N 0.893 120.195 119.600 -0.497 0.000 2.550 201 M HA 0.605 5.085 4.480 0.000 0.000 0.292 201 M C -0.598 175.758 176.300 0.093 0.000 1.221 201 M CA -0.781 54.466 55.300 -0.089 0.000 0.873 201 M CB 2.173 34.692 32.600 -0.134 0.000 1.727 201 M HN 0.153 nan 8.290 nan 0.000 0.459 202 I N 3.335 123.949 120.570 0.073 0.000 2.355 202 I HA 0.465 4.635 4.170 0.000 0.000 0.288 202 I C -1.019 175.089 176.117 -0.015 0.000 0.999 202 I CA -0.550 60.654 61.300 -0.160 0.000 1.163 202 I CB 1.101 38.904 38.000 -0.329 0.000 1.316 202 I HN 0.477 nan 8.210 nan 0.000 0.454 203 L N 7.027 128.223 121.223 -0.046 0.000 2.330 203 L HA 0.607 4.947 4.340 0.000 0.000 0.271 203 L C -0.794 176.116 176.870 0.068 0.000 1.013 203 L CA -0.913 53.881 54.840 -0.077 0.000 0.816 203 L CB 1.592 43.554 42.059 -0.162 0.000 1.287 203 L HN 0.504 nan 8.230 nan 0.000 0.435 204 Y N 0.227 120.468 120.300 -0.099 0.000 2.677 204 Y HA 0.736 5.286 4.550 0.000 0.000 0.334 204 Y C -2.972 172.710 175.900 -0.362 0.000 1.154 204 Y CA -3.399 54.527 58.100 -0.291 0.000 1.070 204 Y CB 0.139 38.338 38.460 -0.435 0.000 1.294 204 Y HN 0.261 nan 8.280 nan 0.000 0.475 205 P HA 0.112 nan 4.420 nan 0.000 0.269 205 P C -1.410 175.573 177.300 -0.528 0.000 1.215 205 P CA 0.487 63.199 63.100 -0.646 0.000 0.780 205 P CB 0.299 31.178 31.700 -1.367 0.000 0.898 206 Y N -0.496 119.603 120.300 -0.334 0.000 2.567 206 Y HA 0.340 4.890 4.550 0.000 0.000 0.333 206 Y C 1.574 177.260 175.900 -0.357 0.000 1.106 206 Y CA 0.164 58.026 58.100 -0.397 0.000 1.157 206 Y CB 1.590 39.712 38.460 -0.565 0.000 1.277 206 Y HN 0.239 nan 8.280 nan 0.000 0.490 207 S N -0.554 115.088 115.700 -0.097 0.000 2.549 207 S HA -0.035 4.435 4.470 0.000 0.000 0.225 207 S C 0.876 175.444 174.600 -0.053 0.000 1.039 207 S CA -0.175 57.959 58.200 -0.110 0.000 0.942 207 S CB 0.017 63.187 63.200 -0.051 0.000 0.881 207 S HN 0.748 nan 8.310 nan 0.000 0.503 208 Y N 1.036 121.332 120.300 -0.007 0.000 2.466 208 Y HA 0.535 5.085 4.550 0.000 0.000 0.272 208 Y C 0.135 175.965 175.900 -0.116 0.000 1.169 208 Y CA -0.448 57.625 58.100 -0.045 0.000 1.285 208 Y CB 0.111 38.581 38.460 0.016 0.000 1.078 208 Y HN 0.000 nan 8.280 nan 0.000 0.523 209 D N -1.242 118.966 120.400 -0.321 0.000 2.623 209 D HA 0.106 4.746 4.640 0.000 0.000 0.241 209 D C -0.935 175.181 176.300 -0.307 0.000 1.241 209 D CA -0.687 53.148 54.000 -0.276 0.000 0.788 209 D CB 1.033 41.621 40.800 -0.353 0.000 1.413 209 D HN 0.033 nan 8.370 nan 0.000 0.429 210 Y N 0.831 121.084 120.300 -0.079 0.000 2.490 210 Y HA 0.019 4.570 4.550 0.000 0.000 0.281 210 Y C 1.249 177.119 175.900 -0.050 0.000 1.174 210 Y CA 0.027 58.093 58.100 -0.058 0.000 1.295 210 Y CB 0.263 38.699 38.460 -0.040 0.000 1.062 210 Y HN 0.126 nan 8.280 nan 0.000 0.522 211 K N 1.044 121.464 120.400 0.033 0.000 2.469 211 K HA 0.135 4.455 4.320 0.000 0.000 0.274 211 K C -0.607 176.052 176.600 0.099 0.000 0.983 211 K CA -0.031 56.269 56.287 0.021 0.000 0.974 211 K CB 0.656 33.106 32.500 -0.084 0.000 0.913 211 K HN 0.146 nan 8.250 nan 0.000 0.493 212 L N 2.744 124.034 121.223 0.112 0.000 2.343 212 L HA 0.396 4.737 4.340 0.000 0.000 0.275 212 L C -1.811 175.156 176.870 0.161 0.000 1.056 212 L CA -2.619 52.295 54.840 0.124 0.000 0.804 212 L CB 1.163 43.273 42.059 0.084 0.000 1.203 212 L HN 0.702 nan 8.230 nan 0.000 0.440 213 P HA 0.048 nan 4.420 nan 0.000 0.272 213 P C -0.271 177.057 177.300 0.048 0.000 1.223 213 P CA -0.389 62.673 63.100 -0.063 0.000 0.784 213 P CB 0.764 32.128 31.700 -0.560 0.000 0.923 214 E N 1.689 121.967 120.200 0.131 0.000 2.153 214 E HA -0.234 4.116 4.350 0.000 0.000 0.194 214 E C 0.746 177.373 176.600 0.044 0.000 0.988 214 E CA 1.574 58.027 56.400 0.089 0.000 0.811 214 E CB -1.182 28.574 29.700 0.093 0.000 0.746 214 E HN 0.651 nan 8.360 nan 0.000 0.466 215 N N -0.061 118.655 118.700 0.026 0.000 2.455 215 N HA 0.074 4.815 4.740 0.000 0.000 0.258 215 N C 0.752 176.204 175.510 -0.097 0.000 1.158 215 N CA -0.054 52.978 53.050 -0.029 0.000 0.893 215 N CB 0.125 38.579 38.487 -0.056 0.000 1.173 215 N HN 0.011 nan 8.380 nan 0.000 0.503 216 N N 1.672 120.332 118.700 -0.065 0.000 2.104 216 N HA -0.205 4.535 4.740 0.000 0.000 0.190 216 N C 1.804 177.268 175.510 -0.076 0.000 1.024 216 N CA 1.726 54.735 53.050 -0.069 0.000 0.853 216 N CB -0.131 38.382 38.487 0.043 0.000 1.008 216 N HN 0.491 nan 8.380 nan 0.000 0.424 217 A N 0.316 123.122 122.820 -0.025 0.000 1.898 217 A HA -0.154 4.166 4.320 0.000 0.000 0.216 217 A C 2.155 179.717 177.584 -0.038 0.000 1.181 217 A CA 1.654 53.688 52.037 -0.004 0.000 0.620 217 A CB -0.827 18.185 19.000 0.021 0.000 0.819 217 A HN 0.600 nan 8.150 nan 0.000 0.442 218 E N -0.057 120.114 120.200 -0.049 0.000 2.072 218 E HA -0.153 4.197 4.350 0.000 0.000 0.191 218 E C 1.938 178.457 176.600 -0.135 0.000 0.985 218 E CA 1.100 57.474 56.400 -0.045 0.000 0.801 218 E CB -0.206 29.509 29.700 0.026 0.000 0.750 218 E HN 0.627 nan 8.360 nan 0.000 0.452 219 L N 1.118 122.188 121.223 -0.255 0.000 2.093 219 L HA -0.170 4.170 4.340 0.000 0.000 0.208 219 L C 2.712 179.331 176.870 -0.419 0.000 1.085 219 L CA 0.988 55.563 54.840 -0.442 0.000 0.755 219 L CB -0.661 40.755 42.059 -1.073 0.000 0.904 219 L HN 0.295 nan 8.230 nan 0.000 0.435 220 N N 0.373 118.890 118.700 -0.306 0.000 2.188 220 N HA -0.178 4.562 4.740 0.000 0.000 0.184 220 N C 1.535 177.009 175.510 -0.060 0.000 1.018 220 N CA 1.191 54.259 53.050 0.030 0.000 0.858 220 N CB 0.033 38.630 38.487 0.183 0.000 0.989 220 N HN 0.340 nan 8.380 nan 0.000 0.426 221 N N 1.174 119.819 118.700 -0.092 0.000 2.188 221 N HA -0.117 4.623 4.740 0.000 0.000 0.184 221 N C 1.696 177.088 175.510 -0.197 0.000 1.018 221 N CA 0.385 53.368 53.050 -0.112 0.000 0.858 221 N CB -0.486 37.969 38.487 -0.054 0.000 0.989 221 N HN 0.246 nan 8.380 nan 0.000 0.426 222 L N 1.000 122.080 121.223 -0.237 0.000 2.093 222 L HA 0.084 4.425 4.340 0.000 0.000 0.208 222 L C 1.992 178.665 176.870 -0.329 0.000 1.085 222 L CA 1.333 55.996 54.840 -0.296 0.000 0.755 222 L CB -0.940 40.893 42.059 -0.377 0.000 0.904 222 L HN 0.099 nan 8.230 nan 0.000 0.435 223 A N -0.468 122.155 122.820 -0.328 0.000 1.898 223 A HA -0.230 4.090 4.320 0.000 0.000 0.216 223 A C 2.443 179.593 177.584 -0.723 0.000 1.181 223 A CA 1.763 53.538 52.037 -0.437 0.000 0.620 223 A CB -0.600 18.318 19.000 -0.138 0.000 0.819 223 A HN 0.502 nan 8.150 nan 0.000 0.442 224 K N -0.138 119.712 120.400 -0.916 0.000 2.057 224 K HA -0.107 4.213 4.320 0.000 0.000 0.207 224 K C 2.090 178.392 176.600 -0.497 0.000 1.049 224 K CA 1.354 57.087 56.287 -0.922 0.000 0.931 224 K CB -0.336 31.840 32.500 -0.539 0.000 0.714 224 K HN 0.341 nan 8.250 nan 0.000 0.440 225 A N 0.971 123.526 122.820 -0.442 0.000 1.898 225 A HA -0.021 4.299 4.320 0.000 0.000 0.216 225 A C 2.320 179.454 177.584 -0.751 0.000 1.181 225 A CA 1.625 53.352 52.037 -0.515 0.000 0.620 225 A CB -0.693 18.033 19.000 -0.458 0.000 0.819 225 A HN 0.491 nan 8.150 nan 0.000 0.442 226 A N 0.047 122.458 122.820 -0.682 0.000 1.902 226 A HA -0.007 4.313 4.320 0.000 0.000 0.217 226 A C 2.313 179.668 177.584 -0.381 0.000 1.181 226 A CA 2.139 53.852 52.037 -0.540 0.000 0.623 226 A CB -1.189 17.610 19.000 -0.334 0.000 0.818 226 A HN 1.144 nan 8.150 nan 0.000 0.443 227 V N -1.724 117.985 119.914 -0.341 0.000 2.548 227 V HA -0.152 3.968 4.120 0.000 0.000 0.249 227 V C 2.159 178.147 176.094 -0.177 0.000 1.055 227 V CA 2.361 64.526 62.300 -0.225 0.000 1.065 227 V CB -0.854 30.934 31.823 -0.058 0.000 0.681 227 V HN 0.541 nan 8.190 nan 0.000 0.462 228 K N 0.615 120.889 120.400 -0.209 0.000 2.057 228 K HA -0.255 4.065 4.320 0.000 0.000 0.207 228 K C 2.260 178.760 176.600 -0.167 0.000 1.049 228 K CA 1.961 58.154 56.287 -0.156 0.000 0.931 228 K CB -0.145 32.255 32.500 -0.165 0.000 0.714 228 K HN 0.596 nan 8.250 nan 0.000 0.440 229 E N 1.111 121.160 120.200 -0.250 0.000 2.077 229 E HA -0.186 4.164 4.350 0.000 0.000 0.193 229 E C 1.948 178.463 176.600 -0.141 0.000 0.989 229 E CA 1.114 57.398 56.400 -0.194 0.000 0.800 229 E CB -0.284 29.267 29.700 -0.249 0.000 0.746 229 E HN 0.384 nan 8.360 nan 0.000 0.452 230 L N -0.289 120.830 121.223 -0.173 0.000 2.083 230 L HA -0.114 4.226 4.340 0.000 0.000 0.209 230 L C 2.178 178.985 176.870 -0.105 0.000 1.083 230 L CA 1.650 56.392 54.840 -0.163 0.000 0.752 230 L CB -0.346 41.529 42.059 -0.306 0.000 0.899 230 L HN 0.276 nan 8.230 nan 0.000 0.433 231 A N -0.766 122.004 122.820 -0.083 0.000 2.066 231 A HA -0.154 4.166 4.320 0.000 0.000 0.218 231 A C 2.273 179.834 177.584 -0.039 0.000 1.157 231 A CA 1.503 53.526 52.037 -0.024 0.000 0.670 231 A CB -0.986 18.013 19.000 -0.003 0.000 0.804 231 A HN 0.632 nan 8.150 nan 0.000 0.453 232 T N -2.279 112.233 114.554 -0.071 0.000 2.881 232 T HA -0.111 4.239 4.350 0.000 0.000 0.270 232 T C 1.631 176.252 174.700 -0.132 0.000 1.068 232 T CA 1.484 63.537 62.100 -0.079 0.000 1.131 232 T CB -0.283 68.540 68.868 -0.075 0.000 0.871 232 T HN 0.158 nan 8.240 nan 0.000 0.479 233 L N -0.685 120.415 121.223 -0.206 0.000 2.102 233 L HA 0.284 4.625 4.340 0.000 0.000 0.202 233 L C 1.131 177.604 176.870 -0.662 0.000 1.076 233 L CA 1.420 55.971 54.840 -0.482 0.000 0.761 233 L CB -0.213 41.498 42.059 -0.581 0.000 0.921 233 L HN 0.325 nan 8.230 nan 0.000 0.444 234 Y N -1.599 118.709 120.300 0.013 0.000 2.728 234 Y HA 0.477 5.027 4.550 0.000 0.000 0.256 234 Y C 1.420 177.335 175.900 0.025 0.000 1.112 234 Y CA -0.234 57.877 58.100 0.020 0.000 1.240 234 Y CB 0.202 38.675 38.460 0.021 0.000 1.337 234 Y HN 0.078 nan 8.280 nan 0.000 0.559 235 G N 0.744 109.612 108.800 0.113 0.000 2.148 235 G HA2 -0.287 3.673 3.960 0.000 0.000 0.254 235 G HA3 -0.287 3.673 3.960 0.000 0.000 0.254 235 G C 0.167 175.133 174.900 0.109 0.000 0.981 235 G CA 0.428 45.581 45.100 0.088 0.000 0.670 235 G HN 0.232 nan 8.290 nan 0.000 0.528 236 T N 1.442 116.084 114.554 0.147 0.000 2.888 236 T HA 0.396 4.747 4.350 0.000 0.000 0.301 236 T C 0.521 175.342 174.700 0.201 0.000 1.001 236 T CA 0.347 62.556 62.100 0.181 0.000 1.147 236 T CB 0.999 70.011 68.868 0.241 0.000 0.931 236 T HN 0.336 nan 8.240 nan 0.000 0.541 237 K N 3.076 123.590 120.400 0.191 0.000 2.240 237 K HA 0.347 4.667 4.320 0.000 0.000 0.271 237 K C -1.045 175.707 176.600 0.253 0.000 1.018 237 K CA -0.552 55.844 56.287 0.182 0.000 0.874 237 K CB 0.907 33.465 32.500 0.096 0.000 1.098 237 K HN 0.489 nan 8.250 nan 0.000 0.458 238 Y N 0.717 121.041 120.300 0.040 0.000 2.457 238 Y HA 0.205 4.755 4.550 0.000 0.000 0.333 238 Y C 1.016 176.952 175.900 0.061 0.000 1.119 238 Y CA -0.658 57.468 58.100 0.043 0.000 1.143 238 Y CB 1.797 40.282 38.460 0.042 0.000 1.230 238 Y HN 0.609 nan 8.280 nan 0.000 0.469 239 T N -0.383 114.241 114.554 0.116 0.000 2.937 239 T HA 0.787 5.137 4.350 0.000 0.000 0.283 239 T C -1.278 173.487 174.700 0.108 0.000 1.012 239 T CA -0.619 61.498 62.100 0.029 0.000 0.997 239 T CB 1.724 70.521 68.868 -0.118 0.000 1.136 239 T HN 0.566 nan 8.240 nan 0.000 0.551 240 Y N -2.668 117.619 120.300 -0.022 0.000 2.624 240 Y HA 0.792 5.342 4.550 0.000 0.000 0.334 240 Y C -0.301 175.564 175.900 -0.060 0.000 1.155 240 Y CA -0.799 57.284 58.100 -0.027 0.000 1.046 240 Y CB 1.072 39.546 38.460 0.024 0.000 1.316 240 Y HN 1.257 nan 8.280 nan 0.000 0.457 241 G N 0.253 109.051 108.800 -0.002 0.000 2.359 241 G HA2 0.388 4.348 3.960 0.000 0.000 0.293 241 G HA3 0.388 4.348 3.960 0.000 0.000 0.293 241 G C -3.599 170.798 174.900 -0.838 0.000 1.300 241 G CA -1.225 43.709 45.100 -0.277 0.000 0.888 241 G HN 0.489 nan 8.290 nan 0.000 0.541 242 P HA 0.234 nan 4.420 nan 0.000 0.268 242 P C 1.246 178.268 177.300 -0.463 0.000 1.205 242 P CA 0.716 63.339 63.100 -0.795 0.000 0.771 242 P CB 0.928 32.384 31.700 -0.406 0.000 0.858 243 G N 2.638 111.199 108.800 -0.399 0.000 2.476 243 G HA2 -0.323 3.637 3.960 0.000 0.000 0.218 243 G HA3 -0.323 3.637 3.960 0.000 0.000 0.218 243 G C 1.513 176.250 174.900 -0.272 0.000 1.164 243 G CA 1.022 45.941 45.100 -0.303 0.000 0.768 243 G HN 0.550 nan 8.290 nan 0.000 0.560 244 A N -0.365 122.294 122.820 -0.269 0.000 1.877 244 A HA -0.053 4.267 4.320 0.000 0.000 0.216 244 A C 2.517 180.022 177.584 -0.132 0.000 1.186 244 A CA 2.613 54.456 52.037 -0.322 0.000 0.620 244 A CB -1.008 17.587 19.000 -0.675 0.000 0.822 244 A HN 0.403 nan 8.150 nan 0.000 0.443 245 T N -1.884 112.653 114.554 -0.027 0.000 3.043 245 T HA -0.030 4.320 4.350 0.000 0.000 0.263 245 T C 1.733 176.408 174.700 -0.041 0.000 1.094 245 T CA 1.945 64.101 62.100 0.095 0.000 1.127 245 T CB -0.318 68.602 68.868 0.087 0.000 0.905 245 T HN 0.463 nan 8.240 nan 0.000 0.490 246 T N 0.882 115.351 114.554 -0.141 0.000 3.009 246 T HA 0.335 4.685 4.350 0.000 0.000 0.258 246 T C 1.486 176.067 174.700 -0.198 0.000 1.063 246 T CA 0.556 62.549 62.100 -0.178 0.000 1.139 246 T CB 0.202 68.933 68.868 -0.229 0.000 0.890 246 T HN 0.338 nan 8.240 nan 0.000 0.471 247 I N -1.258 119.153 120.570 -0.267 0.000 4.398 247 I HA 0.316 4.486 4.170 0.000 0.000 0.240 247 I C -0.532 175.399 176.117 -0.310 0.000 1.053 247 I CA -0.438 60.623 61.300 -0.398 0.000 1.750 247 I CB 0.749 38.324 38.000 -0.708 0.000 1.561 247 I HN 0.166 nan 8.210 nan 0.000 0.454 248 Y N -1.159 119.095 120.300 -0.076 0.000 2.677 248 Y HA 0.582 5.133 4.550 0.000 0.000 0.334 248 Y C -3.190 172.646 175.900 -0.106 0.000 1.196 248 Y CA -3.519 54.545 58.100 -0.059 0.000 1.059 248 Y CB -0.888 37.547 38.460 -0.041 0.000 1.315 248 Y HN -0.107 nan 8.280 nan 0.000 0.455 249 P HA 0.450 nan 4.420 nan 0.000 0.266 249 P C -0.952 176.435 177.300 0.146 0.000 1.195 249 P CA 0.521 63.611 63.100 -0.016 0.000 0.768 249 P CB 0.674 32.323 31.700 -0.086 0.000 0.838 250 A N 2.099 124.973 122.820 0.091 0.000 2.579 250 A HA 0.609 4.929 4.320 0.000 0.000 0.288 250 A C -0.361 177.301 177.584 0.130 0.000 1.079 250 A CA -0.425 51.692 52.037 0.134 0.000 0.889 250 A CB 0.408 19.538 19.000 0.216 0.000 1.439 250 A HN 0.526 nan 8.150 nan 0.000 0.399 251 A N 0.840 123.724 122.820 0.106 0.000 2.332 251 A HA 0.719 5.039 4.320 0.000 0.000 0.258 251 A C 1.463 179.139 177.584 0.153 0.000 1.087 251 A CA 0.541 52.664 52.037 0.144 0.000 0.802 251 A CB 0.088 19.108 19.000 0.034 0.000 1.042 251 A HN 2.762 nan 8.150 nan 0.000 0.489 252 G N -0.208 108.727 108.800 0.225 0.000 2.132 252 G HA2 0.082 4.042 3.960 0.000 0.000 0.234 252 G HA3 0.082 4.042 3.960 0.000 0.000 0.234 252 G C 0.674 175.820 174.900 0.409 0.000 0.989 252 G CA 0.458 45.763 45.100 0.342 0.000 0.676 252 G HN 1.821 nan 8.290 nan 0.000 0.522 253 G N -0.152 108.845 108.800 0.328 0.000 2.444 253 G HA2 0.604 4.564 3.960 0.000 0.000 0.268 253 G HA3 0.604 4.564 3.960 0.000 0.000 0.268 253 G C 1.177 176.144 174.900 0.112 0.000 1.203 253 G CA 0.854 46.100 45.100 0.243 0.000 0.835 253 G HN 1.224 nan 8.290 nan 0.000 0.543 254 S N 0.599 116.184 115.700 -0.191 0.000 2.406 254 S HA -0.148 4.322 4.470 0.000 0.000 0.228 254 S C 1.731 176.174 174.600 -0.262 0.000 1.020 254 S CA 1.569 59.358 58.200 -0.685 0.000 0.965 254 S CB -0.159 62.537 63.200 -0.840 0.000 0.798 254 S HN 0.683 nan 8.310 nan 0.000 0.488 255 D N 1.900 122.306 120.400 0.009 0.000 2.117 255 D HA -0.142 4.498 4.640 0.000 0.000 0.198 255 D C 1.204 177.546 176.300 0.070 0.000 0.982 255 D CA 1.313 55.391 54.000 0.131 0.000 0.828 255 D CB -0.884 40.029 40.800 0.187 0.000 0.967 255 D HN 0.260 nan 8.370 nan 0.000 0.464 256 D N -0.209 120.270 120.400 0.131 0.000 2.117 256 D HA -0.106 4.534 4.640 0.000 0.000 0.198 256 D C 1.659 178.158 176.300 0.332 0.000 0.982 256 D CA 0.683 54.840 54.000 0.261 0.000 0.828 256 D CB -0.650 40.437 40.800 0.478 0.000 0.967 256 D HN 0.382 nan 8.370 nan 0.000 0.464 257 W N 1.981 123.336 121.300 0.090 0.000 2.355 257 W HA -0.135 4.525 4.660 0.000 0.000 0.309 257 W C 2.338 178.836 176.519 -0.035 0.000 1.206 257 W CA 2.350 59.730 57.345 0.059 0.000 1.284 257 W CB -0.423 29.064 29.460 0.045 0.000 1.145 257 W HN -0.045 nan 8.180 nan 0.000 0.502 258 A N -0.624 122.046 122.820 -0.250 0.000 1.902 258 A HA -0.268 4.052 4.320 0.000 0.000 0.217 258 A C 1.913 179.289 177.584 -0.347 0.000 1.181 258 A CA 1.775 53.498 52.037 -0.523 0.000 0.623 258 A CB -1.670 16.976 19.000 -0.591 0.000 0.818 258 A HN 0.574 nan 8.150 nan 0.000 0.443 259 Y N 1.005 121.157 120.300 -0.246 0.000 2.165 259 Y HA -0.223 4.327 4.550 0.000 0.000 0.286 259 Y C 1.685 177.481 175.900 -0.173 0.000 1.155 259 Y CA 2.138 60.116 58.100 -0.204 0.000 1.164 259 Y CB -0.143 38.179 38.460 -0.229 0.000 0.978 259 Y HN 0.334 nan 8.280 nan 0.000 0.513 260 D N -0.444 119.940 120.400 -0.027 0.000 2.310 260 D HA -0.131 4.509 4.640 0.000 0.000 0.212 260 D C 1.680 177.821 176.300 -0.265 0.000 0.965 260 D CA 0.792 54.768 54.000 -0.039 0.000 0.879 260 D CB -0.082 40.794 40.800 0.127 0.000 0.921 260 D HN 0.481 nan 8.370 nan 0.000 0.510 261 Q N -0.800 118.720 119.800 -0.466 0.000 2.425 261 Q HA 0.157 4.497 4.340 0.000 0.000 0.204 261 Q C 1.322 177.112 176.000 -0.349 0.000 0.933 261 Q CA 0.701 56.215 55.803 -0.482 0.000 0.939 261 Q CB 0.987 29.271 28.738 -0.756 0.000 1.044 261 Q HN 0.348 nan 8.270 nan 0.000 0.513 262 G N 0.853 109.426 108.800 -0.379 0.000 2.175 262 G HA2 -0.189 3.771 3.960 0.000 0.000 0.182 262 G HA3 -0.189 3.771 3.960 0.000 0.000 0.182 262 G C 0.066 174.770 174.900 -0.327 0.000 1.003 262 G CA -0.457 44.436 45.100 -0.344 0.000 0.666 262 G HN 0.270 nan 8.290 nan 0.000 0.506 263 I N 1.790 122.168 120.570 -0.321 0.000 2.294 263 I HA 0.222 4.392 4.170 0.000 0.000 0.295 263 I C 1.416 177.388 176.117 -0.242 0.000 1.098 263 I CA -0.693 60.501 61.300 -0.176 0.000 1.277 263 I CB 1.082 39.047 38.000 -0.060 0.000 1.434 263 I HN -0.144 nan 8.210 nan 0.000 0.498 264 K N 4.680 124.902 120.400 -0.296 0.000 2.296 264 K HA -0.006 4.315 4.320 0.000 0.000 0.200 264 K C -0.277 176.055 176.600 -0.447 0.000 1.048 264 K CA 0.974 56.975 56.287 -0.476 0.000 0.966 264 K CB -0.178 31.951 32.500 -0.619 0.000 0.754 264 K HN 0.413 nan 8.250 nan 0.000 0.466 265 Y N 0.155 120.496 120.300 0.069 0.000 2.478 265 Y HA 0.324 4.874 4.550 0.000 0.000 0.329 265 Y C -0.029 175.892 175.900 0.035 0.000 0.967 265 Y CA -0.745 57.384 58.100 0.047 0.000 1.255 265 Y CB 1.516 40.117 38.460 0.234 0.000 1.103 265 Y HN -0.267 nan 8.280 nan 0.000 0.497 266 S N 4.509 120.102 115.700 -0.178 0.000 2.647 266 S HA 0.801 5.271 4.470 0.000 0.000 0.300 266 S C -1.476 172.929 174.600 -0.325 0.000 1.129 266 S CA -0.430 57.772 58.200 0.002 0.000 1.029 266 S CB 0.216 63.495 63.200 0.131 0.000 1.007 266 S HN 0.365 nan 8.310 nan 0.000 0.484 267 F N 1.731 121.824 119.950 0.238 0.000 2.569 267 F HA 0.450 4.977 4.527 0.000 0.000 0.312 267 F C 0.364 176.241 175.800 0.128 0.000 1.109 267 F CA -0.600 57.480 58.000 0.133 0.000 0.919 267 F CB 2.486 41.543 39.000 0.096 0.000 1.211 267 F HN 0.302 nan 8.300 nan 0.000 0.446 268 T N 3.352 118.033 114.554 0.211 0.000 2.767 268 T HA 0.504 4.854 4.350 0.000 0.000 0.284 268 T C -0.873 173.872 174.700 0.076 0.000 0.973 268 T CA -0.321 61.875 62.100 0.160 0.000 0.996 268 T CB 0.245 69.118 68.868 0.008 0.000 0.927 268 T HN 0.150 nan 8.240 nan 0.000 0.456 269 F N 2.460 122.480 119.950 0.116 0.000 2.408 269 F HA 0.367 4.894 4.527 0.000 0.000 0.344 269 F C 0.949 176.827 175.800 0.130 0.000 1.112 269 F CA -0.904 57.165 58.000 0.115 0.000 1.096 269 F CB 1.139 40.159 39.000 0.033 0.000 1.129 269 F HN 0.332 nan 8.300 nan 0.000 0.486 270 E N 5.181 125.517 120.200 0.225 0.000 2.114 270 E HA 0.344 4.695 4.350 0.000 0.000 0.266 270 E C -0.188 176.487 176.600 0.126 0.000 0.896 270 E CA -0.256 56.230 56.400 0.143 0.000 0.750 270 E CB 1.625 31.311 29.700 -0.023 0.000 1.121 270 E HN 0.545 nan 8.360 nan 0.000 0.413 271 L N 1.494 122.841 121.223 0.206 0.000 2.682 271 L HA 0.402 4.742 4.340 0.000 0.000 0.209 271 L C 1.279 178.226 176.870 0.128 0.000 1.195 271 L CA -0.851 54.123 54.840 0.223 0.000 0.869 271 L CB 0.206 42.392 42.059 0.211 0.000 1.599 271 L HN 0.254 nan 8.230 nan 0.000 0.518 272 R N 0.366 120.957 120.500 0.151 0.000 2.811 272 R HA -0.013 4.328 4.340 0.000 0.000 0.265 272 R C -0.633 175.749 176.300 0.137 0.000 1.026 272 R CA -0.137 56.029 56.100 0.110 0.000 1.142 272 R CB 0.173 30.540 30.300 0.112 0.000 1.027 272 R HN 0.631 nan 8.270 nan 0.000 0.465 273 D N 0.709 121.147 120.400 0.063 0.000 2.424 273 D HA 0.113 4.754 4.640 0.000 0.000 0.239 273 D C 0.215 176.544 176.300 0.049 0.000 1.246 273 D CA -0.243 53.774 54.000 0.029 0.000 1.129 273 D CB 0.279 41.088 40.800 0.014 0.000 1.199 273 D HN 0.145 nan 8.370 nan 0.000 0.584 274 K N -1.232 119.166 120.400 -0.003 0.000 2.399 274 K HA 0.387 4.707 4.320 0.000 0.000 0.204 274 K C 0.592 177.200 176.600 0.014 0.000 1.023 274 K CA 0.390 56.701 56.287 0.040 0.000 1.127 274 K CB 1.461 33.954 32.500 -0.011 0.000 0.856 274 K HN 0.738 nan 8.250 nan 0.000 0.514 275 G N 1.464 110.138 108.800 -0.211 0.000 2.367 275 G HA2 -0.235 3.725 3.960 0.000 0.000 0.181 275 G HA3 -0.235 3.725 3.960 0.000 0.000 0.181 275 G C 1.041 175.733 174.900 -0.347 0.000 1.000 275 G CA 0.122 45.013 45.100 -0.349 0.000 0.693 275 G HN 0.265 nan 8.290 nan 0.000 0.480 276 R N -0.482 119.837 120.500 -0.302 0.000 2.083 276 R HA -0.017 4.323 4.340 0.000 0.000 0.237 276 R C 1.924 177.874 176.300 -0.583 0.000 1.137 276 R CA 2.260 58.112 56.100 -0.414 0.000 0.951 276 R CB -0.204 29.842 30.300 -0.423 0.000 0.851 276 R HN 0.531 nan 8.270 nan 0.000 0.434 277 Y N -1.261 118.890 120.300 -0.248 0.000 2.498 277 Y HA 0.271 4.821 4.550 0.000 0.000 0.259 277 Y C 1.514 177.178 175.900 -0.392 0.000 1.086 277 Y CA 0.174 58.130 58.100 -0.239 0.000 1.287 277 Y CB 0.753 39.121 38.460 -0.153 0.000 1.146 277 Y HN 0.421 nan 8.280 nan 0.000 0.523 278 G N 1.180 109.620 108.800 -0.599 0.000 2.561 278 G HA2 -0.388 3.572 3.960 0.000 0.000 0.289 278 G HA3 -0.388 3.572 3.960 0.000 0.000 0.289 278 G C 0.585 175.071 174.900 -0.691 0.000 1.169 278 G CA 0.672 44.950 45.100 -1.371 0.000 0.980 278 G HN 0.192 nan 8.290 nan 0.000 0.550 279 F N 0.640 120.502 119.950 -0.148 0.000 2.365 279 F HA 0.229 4.756 4.527 0.000 0.000 0.300 279 F C 2.121 177.833 175.800 -0.147 0.000 1.090 279 F CA 0.792 58.788 58.000 -0.006 0.000 1.408 279 F CB 0.002 39.007 39.000 0.010 0.000 1.060 279 F HN 0.147 nan 8.300 nan 0.000 0.534 280 I N 1.903 122.466 120.570 -0.012 0.000 2.781 280 I HA 0.110 4.280 4.170 0.000 0.000 0.303 280 I C -0.061 176.037 176.117 -0.033 0.000 1.161 280 I CA -0.613 60.629 61.300 -0.096 0.000 1.341 280 I CB -1.287 36.661 38.000 -0.086 0.000 1.585 280 I HN -0.075 nan 8.210 nan 0.000 0.567 281 L N 5.389 126.619 121.223 0.012 0.000 2.462 281 L HA 0.314 4.654 4.340 0.000 0.000 0.272 281 L C -2.075 174.817 176.870 0.036 0.000 1.166 281 L CA -0.907 53.945 54.840 0.019 0.000 0.880 281 L CB 0.112 42.253 42.059 0.137 0.000 1.142 281 L HN 0.089 nan 8.230 nan 0.000 0.473 282 P HA 0.040 nan 4.420 nan 0.000 0.265 282 P C 0.073 177.357 177.300 -0.028 0.000 1.193 282 P CA 0.013 63.007 63.100 -0.176 0.000 0.765 282 P CB 0.454 31.909 31.700 -0.409 0.000 0.823 283 E N 1.143 121.340 120.200 -0.005 0.000 2.209 283 E HA -0.187 4.163 4.350 0.000 0.000 0.196 283 E C 1.591 178.117 176.600 -0.125 0.000 0.993 283 E CA 1.595 57.902 56.400 -0.155 0.000 0.819 283 E CB -0.234 29.378 29.700 -0.147 0.000 0.745 283 E HN 0.544 nan 8.360 nan 0.000 0.477 284 S N 0.389 116.032 115.700 -0.096 0.000 2.507 284 S HA -0.147 4.324 4.470 0.000 0.000 0.235 284 S C 1.659 176.199 174.600 -0.099 0.000 0.988 284 S CA 0.746 58.895 58.200 -0.086 0.000 0.944 284 S CB 0.029 63.180 63.200 -0.081 0.000 0.762 284 S HN 0.252 nan 8.310 nan 0.000 0.526 285 Q N -0.205 119.532 119.800 -0.105 0.000 2.282 285 Q HA 0.382 4.722 4.340 0.000 0.000 0.206 285 Q C 1.502 177.442 176.000 -0.100 0.000 0.878 285 Q CA -0.137 55.604 55.803 -0.104 0.000 0.944 285 Q CB -0.008 28.683 28.738 -0.078 0.000 1.100 285 Q HN 0.587 nan 8.270 nan 0.000 0.509 286 I N 1.057 121.564 120.570 -0.104 0.000 2.163 286 I HA -0.341 3.829 4.170 0.000 0.000 0.243 286 I C 2.715 178.673 176.117 -0.265 0.000 1.085 286 I CA 1.350 62.579 61.300 -0.118 0.000 1.347 286 I CB -0.297 37.622 38.000 -0.134 0.000 1.044 286 I HN 0.324 nan 8.210 nan 0.000 0.408 287 Q N 1.618 121.266 119.800 -0.254 0.000 2.030 287 Q HA -0.252 4.088 4.340 0.000 0.000 0.204 287 Q C 2.287 178.040 176.000 -0.411 0.000 0.986 287 Q CA 2.449 57.998 55.803 -0.423 0.000 0.843 287 Q CB -0.189 28.528 28.738 -0.035 0.000 0.904 287 Q HN 0.520 nan 8.270 nan 0.000 0.420 288 A N 0.224 122.884 122.820 -0.267 0.000 1.902 288 A HA -0.139 4.181 4.320 0.000 0.000 0.217 288 A C 2.316 179.831 177.584 -0.115 0.000 1.181 288 A CA 1.998 53.865 52.037 -0.283 0.000 0.623 288 A CB -0.958 17.677 19.000 -0.608 0.000 0.818 288 A HN 0.545 nan 8.150 nan 0.000 0.443 289 T N -0.677 113.797 114.554 -0.133 0.000 2.708 289 T HA -0.195 4.155 4.350 0.000 0.000 0.266 289 T C 1.927 176.581 174.700 -0.077 0.000 1.037 289 T CA 1.688 63.766 62.100 -0.037 0.000 1.146 289 T CB -0.678 68.197 68.868 0.011 0.000 0.865 289 T HN 0.574 nan 8.240 nan 0.000 0.435 290 C N 1.351 120.498 119.300 -0.254 0.000 2.440 290 C HA -0.004 4.456 4.460 0.000 0.000 0.278 290 C C 2.788 177.641 174.990 -0.229 0.000 1.295 290 C CA 0.280 59.131 59.018 -0.279 0.000 1.738 290 C CB -0.986 26.153 27.740 -1.002 0.000 1.987 290 C HN 0.617 nan 8.230 nan 0.000 0.492 291 E N 0.950 120.981 120.200 -0.282 0.000 2.051 291 E HA -0.223 4.127 4.350 0.000 0.000 0.192 291 E C 2.252 178.918 176.600 0.110 0.000 0.991 291 E CA 1.549 57.986 56.400 0.062 0.000 0.799 291 E CB -0.283 29.530 29.700 0.187 0.000 0.748 291 E HN 0.803 nan 8.360 nan 0.000 0.449 292 E N 0.438 120.703 120.200 0.108 0.000 2.106 292 E HA -0.138 4.212 4.350 0.000 0.000 0.192 292 E C 1.863 178.449 176.600 -0.023 0.000 0.984 292 E CA 1.443 57.874 56.400 0.052 0.000 0.806 292 E CB -0.307 29.463 29.700 0.117 0.000 0.750 292 E HN 0.006 nan 8.360 nan 0.000 0.458 293 T N 1.261 115.784 114.554 -0.052 0.000 2.788 293 T HA -0.101 4.249 4.350 0.000 0.000 0.268 293 T C 1.842 176.501 174.700 -0.067 0.000 1.044 293 T CA 1.416 63.390 62.100 -0.210 0.000 1.139 293 T CB -0.103 68.440 68.868 -0.542 0.000 0.867 293 T HN 0.130 nan 8.240 nan 0.000 0.454 294 M N 0.919 120.653 119.600 0.223 0.000 2.106 294 M HA -0.035 4.445 4.480 0.000 0.000 0.259 294 M C 2.257 178.674 176.300 0.195 0.000 1.068 294 M CA 1.411 56.917 55.300 0.344 0.000 1.100 294 M CB -1.292 31.531 32.600 0.372 0.000 1.351 294 M HN 0.297 nan 8.290 nan 0.000 0.404 295 L N -0.735 120.554 121.223 0.110 0.000 2.046 295 L HA -0.175 4.165 4.340 0.000 0.000 0.208 295 L C 2.710 179.631 176.870 0.084 0.000 1.077 295 L CA 1.194 56.084 54.840 0.084 0.000 0.747 295 L CB -1.024 41.047 42.059 0.021 0.000 0.896 295 L HN 0.267 nan 8.230 nan 0.000 0.432 296 A N 0.396 123.224 122.820 0.014 0.000 1.877 296 A HA -0.167 4.153 4.320 0.000 0.000 0.216 296 A C 2.170 179.802 177.584 0.081 0.000 1.186 296 A CA 1.293 53.345 52.037 0.025 0.000 0.620 296 A CB -0.446 18.565 19.000 0.017 0.000 0.822 296 A HN 0.254 nan 8.150 nan 0.000 0.443 297 I N 0.035 120.605 120.570 0.001 0.000 2.226 297 I HA -0.221 3.949 4.170 0.000 0.000 0.245 297 I C 2.222 178.411 176.117 0.121 0.000 1.100 297 I CA 1.671 62.968 61.300 -0.005 0.000 1.374 297 I CB -1.223 36.785 38.000 0.014 0.000 1.057 297 I HN 0.375 nan 8.210 nan 0.000 0.413 298 K N -0.350 120.177 120.400 0.211 0.000 2.097 298 K HA -0.210 4.110 4.320 0.000 0.000 0.205 298 K C 2.228 178.973 176.600 0.242 0.000 1.050 298 K CA 1.183 57.652 56.287 0.304 0.000 0.938 298 K CB -0.330 32.407 32.500 0.395 0.000 0.718 298 K HN 0.213 nan 8.250 nan 0.000 0.442 299 Y N 1.412 121.770 120.300 0.097 0.000 2.145 299 Y HA -0.277 4.273 4.550 0.000 0.000 0.286 299 Y C 2.040 177.973 175.900 0.055 0.000 1.145 299 Y CA 1.250 59.389 58.100 0.066 0.000 1.148 299 Y CB -0.177 38.281 38.460 -0.003 0.000 0.981 299 Y HN -0.251 nan 8.280 nan 0.000 0.507 300 V N -0.546 119.469 119.914 0.167 0.000 2.343 300 V HA -0.337 3.783 4.120 0.000 0.000 0.247 300 V C 2.233 178.331 176.094 0.007 0.000 1.051 300 V CA 2.420 64.757 62.300 0.063 0.000 1.036 300 V CB -1.083 30.762 31.823 0.036 0.000 0.654 300 V HN 0.487 nan 8.190 nan 0.000 0.451 301 T N 0.101 114.624 114.554 -0.051 0.000 2.746 301 T HA -0.207 4.143 4.350 0.000 0.000 0.267 301 T C 1.848 176.374 174.700 -0.290 0.000 1.039 301 T CA 1.899 63.863 62.100 -0.227 0.000 1.142 301 T CB -0.445 68.133 68.868 -0.483 0.000 0.866 301 T HN 0.525 nan 8.240 nan 0.000 0.444 302 N N 0.226 118.839 118.700 -0.145 0.000 2.166 302 N HA -0.125 4.615 4.740 0.000 0.000 0.186 302 N C 1.596 177.119 175.510 0.022 0.000 1.019 302 N CA 1.174 54.303 53.050 0.132 0.000 0.856 302 N CB -0.376 38.256 38.487 0.242 0.000 0.993 302 N HN 0.499 nan 8.380 nan 0.000 0.426 303 Y N 0.244 120.436 120.300 -0.180 0.000 2.145 303 Y HA -0.150 4.400 4.550 0.000 0.000 0.286 303 Y C 2.112 177.963 175.900 -0.083 0.000 1.145 303 Y CA 1.590 59.606 58.100 -0.139 0.000 1.148 303 Y CB -0.407 37.907 38.460 -0.243 0.000 0.981 303 Y HN -0.061 nan 8.280 nan 0.000 0.507 304 V N 0.547 120.437 119.914 -0.040 0.000 2.343 304 V HA -0.336 3.785 4.120 0.000 0.000 0.247 304 V C 2.497 178.549 176.094 -0.072 0.000 1.051 304 V CA 1.907 64.111 62.300 -0.161 0.000 1.036 304 V CB -0.812 30.938 31.823 -0.121 0.000 0.654 304 V HN 0.487 nan 8.190 nan 0.000 0.451 305 L N 0.371 121.562 121.223 -0.053 0.000 2.042 305 L HA -0.166 4.175 4.340 0.000 0.000 0.210 305 L C 2.414 179.257 176.870 -0.044 0.000 1.076 305 L CA 1.995 56.824 54.840 -0.019 0.000 0.749 305 L CB -0.884 41.205 42.059 0.050 0.000 0.893 305 L HN 0.513 nan 8.230 nan 0.000 0.432 306 G N -2.530 106.217 108.800 -0.088 0.000 2.650 306 G HA2 -0.133 3.827 3.960 0.000 0.000 0.214 306 G HA3 -0.133 3.827 3.960 0.000 0.000 0.214 306 G C 0.789 175.451 174.900 -0.396 0.000 1.136 306 G CA 0.058 45.031 45.100 -0.213 0.000 0.789 306 G HN 0.494 nan 8.290 nan 0.000 0.536 307 H N 0.078 119.004 119.070 -0.239 0.000 2.429 307 H HA 0.361 4.917 4.556 0.000 0.000 0.237 307 H C 0.066 175.391 175.328 -0.004 0.000 1.378 307 H CA -0.406 55.556 56.048 -0.144 0.000 1.170 307 H CB 0.284 29.920 29.762 -0.210 0.000 1.671 307 H HN 0.128 nan 8.280 nan 0.000 0.541 308 L N 0.000 121.252 121.223 0.048 0.000 2.949 308 L HA 0.000 4.340 4.340 0.000 0.000 0.249 308 L CA 0.000 54.882 54.840 0.070 0.000 0.813 308 L CB 0.000 42.078 42.059 0.031 0.000 0.961 308 L HN 0.000 nan 8.230 nan 0.000 0.502