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 2pja_1_A 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 3.958 3.960 -0.003 0.000 0.244 6 G C 0.000 174.898 174.900 -0.003 0.000 0.946 6 G CA 0.000 45.102 45.100 0.004 0.000 0.502 7 H N 1.160 120.180 119.070 -0.083 0.000 2.610 7 H HA 0.650 5.204 4.556 -0.003 0.000 0.336 7 H C -0.973 174.257 175.328 -0.163 0.000 1.087 7 H CA 0.808 56.763 56.048 -0.156 0.000 1.405 7 H CB 1.747 31.404 29.762 -0.175 0.000 1.460 7 H HN 0.125 nan 8.280 nan 0.000 0.538 8 S N 3.871 119.148 115.700 -0.706 0.000 2.541 8 S HA 0.217 4.685 4.470 -0.003 0.000 0.280 8 S C -0.155 174.058 174.600 -0.644 0.000 1.112 8 S CA -0.669 57.263 58.200 -0.445 0.000 0.925 8 S CB 0.765 63.861 63.200 -0.174 0.000 1.067 8 S HN 0.607 nan 8.310 nan 0.000 0.479 9 Y N 1.797 121.967 120.300 -0.217 0.000 2.544 9 Y HA 0.241 4.789 4.550 -0.003 0.000 0.286 9 Y C 1.827 177.790 175.900 0.106 0.000 1.141 9 Y CA 0.501 58.562 58.100 -0.066 0.000 1.299 9 Y CB 0.313 38.740 38.460 -0.054 0.000 1.030 9 Y HN 0.675 nan 8.280 nan 0.000 0.543 10 E N 0.204 120.500 120.200 0.159 0.000 2.496 10 E HA 0.142 4.490 4.350 -0.003 0.000 0.200 10 E C -0.259 176.291 176.600 -0.084 0.000 1.016 10 E CA 0.103 56.561 56.400 0.097 0.000 0.962 10 E CB 0.323 30.102 29.700 0.130 0.000 1.071 10 E HN 0.333 nan 8.360 nan 0.000 0.457 11 K N 0.078 120.386 120.400 -0.153 0.000 2.480 11 K HA 0.368 4.686 4.320 -0.003 0.000 0.258 11 K C -1.198 175.277 176.600 -0.208 0.000 0.990 11 K CA -0.915 55.250 56.287 -0.203 0.000 0.857 11 K CB 1.468 33.924 32.500 -0.074 0.000 1.384 11 K HN -0.117 nan 8.250 nan 0.000 0.446 12 Y N 1.082 121.480 120.300 0.162 0.000 2.335 12 Y HA 0.169 4.718 4.550 -0.003 0.000 0.331 12 Y C 0.417 176.478 175.900 0.268 0.000 1.094 12 Y CA -0.331 57.901 58.100 0.221 0.000 1.253 12 Y CB 0.436 39.090 38.460 0.323 0.000 1.203 12 Y HN 0.297 nan 8.280 nan 0.000 0.508 13 N N 2.912 121.763 118.700 0.251 0.000 2.361 13 N HA 0.156 4.894 4.740 -0.003 0.000 0.302 13 N C -0.649 174.674 175.510 -0.311 0.000 1.074 13 N CA -0.759 52.269 53.050 -0.036 0.000 0.850 13 N CB 1.419 39.819 38.487 -0.145 0.000 1.228 13 N HN 0.681 nan 8.380 nan 0.000 0.491 14 N N 0.298 118.410 118.700 -0.980 0.000 2.317 14 N HA -0.027 4.712 4.740 -0.003 0.000 0.245 14 N C 1.071 176.334 175.510 -0.412 0.000 1.294 14 N CA -0.530 51.657 53.050 -1.438 0.000 0.924 14 N CB 0.953 38.492 38.487 -1.582 0.000 1.186 14 N HN 0.679 nan 8.380 nan 0.000 0.495 15 W N 0.366 121.438 121.300 -0.380 0.000 2.358 15 W HA -0.197 4.461 4.660 -0.003 0.000 0.303 15 W C 0.764 177.261 176.519 -0.037 0.000 1.208 15 W CA 1.533 58.857 57.345 -0.035 0.000 1.274 15 W CB 0.077 29.570 29.460 0.055 0.000 1.138 15 W HN 0.597 nan 8.180 nan 0.000 0.515 16 E N 0.049 120.116 120.200 -0.222 0.000 2.097 16 E HA -0.217 4.131 4.350 -0.003 0.000 0.196 16 E C 2.116 178.530 176.600 -0.310 0.000 1.000 16 E CA 2.895 59.130 56.400 -0.275 0.000 0.804 16 E CB -0.873 28.744 29.700 -0.138 0.000 0.740 16 E HN 0.099 nan 8.360 nan 0.000 0.454 17 T N 0.328 114.728 114.554 -0.257 0.000 2.812 17 T HA -0.010 4.338 4.350 -0.003 0.000 0.264 17 T C 1.909 176.529 174.700 -0.135 0.000 1.042 17 T CA 0.803 62.804 62.100 -0.166 0.000 1.140 17 T CB -0.165 68.620 68.868 -0.139 0.000 0.870 17 T HN 0.085 nan 8.240 nan 0.000 0.445 18 I N 1.043 121.492 120.570 -0.201 0.000 2.226 18 I HA -0.157 4.011 4.170 -0.003 0.000 0.245 18 I C 2.746 178.699 176.117 -0.273 0.000 1.100 18 I CA 1.369 62.588 61.300 -0.135 0.000 1.374 18 I CB -0.375 37.590 38.000 -0.059 0.000 1.057 18 I HN 0.350 nan 8.210 nan 0.000 0.413 19 E N 1.556 121.285 120.200 -0.785 0.000 2.058 19 E HA -0.282 4.066 4.350 -0.003 0.000 0.194 19 E C 2.240 178.587 176.600 -0.422 0.000 0.997 19 E CA 1.659 57.624 56.400 -0.724 0.000 0.801 19 E CB -0.076 29.142 29.700 -0.803 0.000 0.746 19 E HN 0.474 nan 8.360 nan 0.000 0.450 20 A N 0.420 123.060 122.820 -0.301 0.000 1.972 20 A HA -0.178 4.140 4.320 -0.003 0.000 0.219 20 A C 1.873 179.343 177.584 -0.190 0.000 1.169 20 A CA 1.331 53.241 52.037 -0.211 0.000 0.635 20 A CB -1.150 17.763 19.000 -0.145 0.000 0.810 20 A HN 0.724 nan 8.150 nan 0.000 0.446 21 W N 1.841 122.928 121.300 -0.355 0.000 2.358 21 W HA -0.228 4.430 4.660 -0.003 0.000 0.303 21 W C 2.457 178.767 176.519 -0.348 0.000 1.208 21 W CA 2.941 60.039 57.345 -0.413 0.000 1.274 21 W CB -0.540 28.555 29.460 -0.608 0.000 1.138 21 W HN 0.401 nan 8.180 nan 0.000 0.515 22 T N -1.029 113.261 114.554 -0.440 0.000 2.788 22 T HA -0.256 4.093 4.350 -0.003 0.000 0.268 22 T C 1.744 176.067 174.700 -0.629 0.000 1.044 22 T CA 1.739 63.421 62.100 -0.696 0.000 1.139 22 T CB -0.469 68.096 68.868 -0.506 0.000 0.867 22 T HN 0.093 nan 8.240 nan 0.000 0.454 23 K N 1.285 121.382 120.400 -0.506 0.000 2.031 23 K HA 0.004 4.322 4.320 -0.003 0.000 0.205 23 K C 2.566 178.963 176.600 -0.339 0.000 1.049 23 K CA 1.571 57.631 56.287 -0.379 0.000 0.939 23 K CB -0.566 31.756 32.500 -0.296 0.000 0.717 23 K HN 0.605 nan 8.250 nan 0.000 0.438 24 Q N -0.233 119.355 119.800 -0.354 0.000 2.046 24 Q HA -0.106 4.233 4.340 -0.003 0.000 0.200 24 Q C 1.966 177.761 176.000 -0.341 0.000 0.975 24 Q CA 1.640 57.270 55.803 -0.288 0.000 0.836 24 Q CB -0.166 28.434 28.738 -0.230 0.000 0.896 24 Q HN 0.205 nan 8.270 nan 0.000 0.428 25 V N 0.426 120.002 119.914 -0.564 0.000 2.490 25 V HA -0.215 3.904 4.120 -0.003 0.000 0.250 25 V C 1.883 177.754 176.094 -0.372 0.000 1.061 25 V CA 2.355 64.339 62.300 -0.527 0.000 1.064 25 V CB -0.448 30.815 31.823 -0.934 0.000 0.670 25 V HN 0.562 nan 8.190 nan 0.000 0.461 26 T N -0.458 113.865 114.554 -0.385 0.000 2.737 26 T HA -0.136 4.213 4.350 -0.003 0.000 0.265 26 T C 2.054 176.645 174.700 -0.183 0.000 1.038 26 T CA 1.787 63.733 62.100 -0.256 0.000 1.144 26 T CB -0.276 68.444 68.868 -0.246 0.000 0.866 26 T HN 0.541 nan 8.240 nan 0.000 0.434 27 S N 1.312 116.901 115.700 -0.185 0.000 2.383 27 S HA -0.110 4.359 4.470 -0.003 0.000 0.229 27 S C 1.985 176.519 174.600 -0.110 0.000 1.030 27 S CA 1.075 59.195 58.200 -0.132 0.000 1.002 27 S CB -0.256 62.867 63.200 -0.128 0.000 0.829 27 S HN 0.590 nan 8.310 nan 0.000 0.467 28 E N 0.734 120.859 120.200 -0.125 0.000 2.371 28 E HA 0.091 4.439 4.350 -0.003 0.000 0.194 28 E C 0.021 176.572 176.600 -0.081 0.000 1.012 28 E CA 0.299 56.644 56.400 -0.093 0.000 0.860 28 E CB 0.143 29.788 29.700 -0.091 0.000 0.811 28 E HN 0.360 nan 8.360 nan 0.000 0.502 29 N N 0.857 119.498 118.700 -0.099 0.000 2.642 29 N HA 0.084 4.823 4.740 -0.003 0.000 0.308 29 N C -2.247 173.211 175.510 -0.086 0.000 1.914 29 N CA -0.711 52.288 53.050 -0.085 0.000 0.893 29 N CB 1.174 39.606 38.487 -0.092 0.000 1.322 29 N HN 0.076 nan 8.380 nan 0.000 0.490 30 P HA -0.096 nan 4.420 nan 0.000 0.225 30 P C 0.499 177.763 177.300 -0.059 0.000 1.148 30 P CA 1.210 64.271 63.100 -0.065 0.000 0.779 30 P CB 0.209 31.877 31.700 -0.054 0.000 0.780 31 D N -1.323 119.037 120.400 -0.067 0.000 2.339 31 D HA 0.013 4.652 4.640 -0.003 0.000 0.217 31 D C 1.522 177.748 176.300 -0.124 0.000 1.050 31 D CA 0.170 54.123 54.000 -0.078 0.000 0.856 31 D CB -0.554 40.205 40.800 -0.068 0.000 0.922 31 D HN 0.248 nan 8.370 nan 0.000 0.518 32 L N -0.846 120.306 121.223 -0.118 0.000 3.076 32 L HA 0.366 4.705 4.340 -0.003 0.000 0.271 32 L C 0.143 176.973 176.870 -0.067 0.000 1.152 32 L CA 0.075 54.831 54.840 -0.140 0.000 0.996 32 L CB 1.093 43.047 42.059 -0.175 0.000 1.453 32 L HN -0.137 nan 8.230 nan 0.000 0.571 33 I N -0.075 120.458 120.570 -0.061 0.000 2.569 33 I HA 0.290 4.458 4.170 -0.003 0.000 0.290 33 I C -0.507 175.586 176.117 -0.040 0.000 1.088 33 I CA -0.409 60.865 61.300 -0.043 0.000 1.047 33 I CB 2.301 40.246 38.000 -0.092 0.000 1.237 33 I HN -0.057 nan 8.210 nan 0.000 0.421 34 S N 5.606 121.305 115.700 -0.003 0.000 2.536 34 S HA 0.696 5.165 4.470 -0.003 0.000 0.298 34 S C -0.739 173.861 174.600 -0.001 0.000 1.083 34 S CA -0.930 57.268 58.200 -0.004 0.000 0.995 34 S CB 2.607 65.824 63.200 0.029 0.000 1.058 34 S HN 0.709 nan 8.310 nan 0.000 0.488 35 R N 1.001 121.488 120.500 -0.022 0.000 2.514 35 R HA 0.667 5.005 4.340 -0.003 0.000 0.301 35 R C -0.668 175.660 176.300 0.046 0.000 0.962 35 R CA -0.239 55.854 56.100 -0.012 0.000 0.882 35 R CB 1.476 31.717 30.300 -0.098 0.000 1.143 35 R HN 0.994 nan 8.270 nan 0.000 0.452 36 T N -0.047 114.561 114.554 0.090 0.000 2.887 36 T HA 0.762 5.111 4.350 -0.003 0.000 0.292 36 T C -0.889 173.912 174.700 0.169 0.000 1.087 36 T CA -0.934 61.233 62.100 0.111 0.000 1.009 36 T CB 1.876 70.792 68.868 0.081 0.000 1.203 36 T HN 0.573 nan 8.240 nan 0.000 0.518 37 A N 1.196 124.093 122.820 0.129 0.000 2.318 37 A HA 0.697 5.015 4.320 -0.003 0.000 0.324 37 A C 0.890 178.488 177.584 0.024 0.000 1.170 37 A CA -1.145 50.925 52.037 0.054 0.000 0.810 37 A CB 0.089 19.093 19.000 0.006 0.000 1.198 37 A HN 1.149 nan 8.150 nan 0.000 0.484 38 I N -0.009 120.558 120.570 -0.006 0.000 3.956 38 I HA 0.587 4.755 4.170 -0.003 0.000 0.333 38 I C 0.575 176.705 176.117 0.022 0.000 1.302 38 I CA 0.269 61.586 61.300 0.029 0.000 1.122 38 I CB -0.006 37.996 38.000 0.003 0.000 1.013 38 I HN 0.738 nan 8.210 nan 0.000 0.405 39 G N 1.076 109.865 108.800 -0.019 0.000 2.341 39 G HA2 0.315 4.273 3.960 -0.003 0.000 0.293 39 G HA3 0.315 4.273 3.960 -0.003 0.000 0.293 39 G C -0.916 173.944 174.900 -0.066 0.000 1.298 39 G CA -0.161 44.922 45.100 -0.029 0.000 0.868 39 G HN 0.253 nan 8.290 nan 0.000 0.540 40 T N -1.709 112.809 114.554 -0.060 0.000 2.912 40 T HA 0.760 5.108 4.350 -0.003 0.000 0.288 40 T C 0.794 175.454 174.700 -0.066 0.000 1.030 40 T CA 0.356 62.411 62.100 -0.075 0.000 1.020 40 T CB 1.491 70.320 68.868 -0.064 0.000 1.056 40 T HN 1.591 nan 8.240 nan 0.000 0.480 41 T N -0.048 114.460 114.554 -0.076 0.000 2.754 41 T HA 0.282 4.631 4.350 -0.003 0.000 0.286 41 T C 0.924 175.634 174.700 0.015 0.000 0.997 41 T CA -0.709 61.370 62.100 -0.035 0.000 0.982 41 T CB 0.124 68.952 68.868 -0.066 0.000 1.027 41 T HN 0.495 nan 8.240 nan 0.000 0.529 42 F N 0.560 120.474 119.950 -0.061 0.000 2.154 42 F HA 0.028 4.553 4.527 -0.003 0.000 0.301 42 F C 1.727 177.504 175.800 -0.038 0.000 1.087 42 F CA 1.465 59.440 58.000 -0.042 0.000 1.274 42 F CB -0.354 38.628 39.000 -0.030 0.000 1.009 42 F HN 0.422 nan 8.300 nan 0.000 0.485 43 L N -0.546 120.684 121.223 0.013 0.000 2.653 43 L HA 0.289 4.627 4.340 -0.003 0.000 0.231 43 L C 1.438 178.263 176.870 -0.074 0.000 1.153 43 L CA 0.513 55.319 54.840 -0.057 0.000 0.933 43 L CB -0.650 41.439 42.059 0.050 0.000 1.175 43 L HN 0.390 nan 8.230 nan 0.000 0.473 44 G N -0.092 108.656 108.800 -0.086 0.000 2.132 44 G HA2 -0.236 3.722 3.960 -0.003 0.000 0.234 44 G HA3 -0.236 3.722 3.960 -0.003 0.000 0.234 44 G C 0.064 174.944 174.900 -0.033 0.000 0.989 44 G CA -0.361 44.698 45.100 -0.069 0.000 0.676 44 G HN 0.379 nan 8.290 nan 0.000 0.522 45 N N 0.367 119.039 118.700 -0.047 0.000 2.513 45 N HA 0.236 4.975 4.740 -0.003 0.000 0.274 45 N C 0.027 175.484 175.510 -0.088 0.000 1.189 45 N CA -0.188 52.846 53.050 -0.027 0.000 0.975 45 N CB 0.437 38.833 38.487 -0.152 0.000 1.157 45 N HN 0.449 nan 8.380 nan 0.000 0.465 46 N N 0.673 119.329 118.700 -0.073 0.000 2.422 46 N HA 0.250 4.988 4.740 -0.003 0.000 0.264 46 N C -0.267 174.953 175.510 -0.483 0.000 1.063 46 N CA -0.269 52.585 53.050 -0.326 0.000 0.959 46 N CB 1.153 39.320 38.487 -0.534 0.000 1.087 46 N HN 0.363 nan 8.380 nan 0.000 0.483 47 I N 3.918 124.291 120.570 -0.329 0.000 2.260 47 I HA 0.076 4.244 4.170 -0.003 0.000 0.297 47 I C -0.384 175.639 176.117 -0.156 0.000 1.143 47 I CA -0.307 60.872 61.300 -0.202 0.000 1.271 47 I CB -0.543 37.390 38.000 -0.112 0.000 1.461 47 I HN 0.378 nan 8.210 nan 0.000 0.530 48 Y N 5.885 126.294 120.300 0.182 0.000 2.336 48 Y HA 0.409 4.957 4.550 -0.003 0.000 0.331 48 Y C 0.025 175.962 175.900 0.060 0.000 1.211 48 Y CA -0.535 57.642 58.100 0.129 0.000 1.346 48 Y CB 0.727 39.292 38.460 0.177 0.000 1.271 48 Y HN 0.386 nan 8.280 nan 0.000 0.538 49 L N 3.826 125.153 121.223 0.172 0.000 2.438 49 L HA 0.560 4.899 4.340 -0.003 0.000 0.270 49 L C -1.702 175.197 176.870 0.048 0.000 0.972 49 L CA -0.582 54.271 54.840 0.021 0.000 0.831 49 L CB 1.367 43.313 42.059 -0.188 0.000 1.273 49 L HN 0.519 nan 8.230 nan 0.000 0.405 50 L N 4.479 125.737 121.223 0.059 0.000 2.296 50 L HA 0.520 4.858 4.340 -0.003 0.000 0.286 50 L C -0.171 176.786 176.870 0.144 0.000 1.023 50 L CA -0.640 54.240 54.840 0.067 0.000 0.812 50 L CB 1.498 43.583 42.059 0.043 0.000 1.223 50 L HN 0.583 nan 8.230 nan 0.000 0.421 51 K N 3.246 123.748 120.400 0.170 0.000 2.267 51 K HA 0.447 4.765 4.320 -0.003 0.000 0.282 51 K C -1.163 175.555 176.600 0.197 0.000 1.078 51 K CA -0.440 56.019 56.287 0.286 0.000 0.903 51 K CB 0.956 33.644 32.500 0.314 0.000 1.111 51 K HN 0.362 nan 8.250 nan 0.000 0.475 52 V N 3.810 123.868 119.914 0.241 0.000 2.370 52 V HA 0.784 4.903 4.120 -0.003 0.000 0.283 52 V C 0.386 176.610 176.094 0.216 0.000 1.023 52 V CA -0.195 62.234 62.300 0.215 0.000 0.857 52 V CB 0.926 32.930 31.823 0.303 0.000 0.985 52 V HN 1.014 nan 8.190 nan 0.000 0.443 53 G N 4.082 112.937 108.800 0.090 0.000 2.339 53 G HA2 0.210 4.168 3.960 -0.003 0.000 0.302 53 G HA3 0.210 4.168 3.960 -0.003 0.000 0.302 53 G C -1.481 173.376 174.900 -0.071 0.000 1.425 53 G CA -1.004 44.116 45.100 0.034 0.000 0.899 53 G HN 0.361 nan 8.290 nan 0.000 0.619 54 K N 2.070 122.404 120.400 -0.111 0.000 2.310 54 K HA 0.297 4.615 4.320 -0.003 0.000 0.290 54 K C -2.105 174.469 176.600 -0.044 0.000 1.077 54 K CA -1.285 54.921 56.287 -0.134 0.000 0.922 54 K CB 1.515 33.941 32.500 -0.123 0.000 1.057 54 K HN 0.281 nan 8.250 nan 0.000 0.479 55 P HA 0.075 nan 4.420 nan 0.000 0.267 55 P C -0.039 177.266 177.300 0.008 0.000 1.200 55 P CA -0.026 63.075 63.100 0.002 0.000 0.772 55 P CB 0.884 32.586 31.700 0.004 0.000 0.855 56 G N 1.983 110.796 108.800 0.021 0.000 2.523 56 G HA2 0.501 4.459 3.960 -0.003 0.000 0.291 56 G HA3 0.501 4.459 3.960 -0.003 0.000 0.291 56 G C -3.245 171.671 174.900 0.028 0.000 1.450 56 G CA -0.881 44.232 45.100 0.020 0.000 0.790 56 G HN 0.405 nan 8.290 nan 0.000 0.496 57 P HA 0.213 nan 4.420 nan 0.000 0.279 57 P C -0.220 177.097 177.300 0.028 0.000 1.239 57 P CA -0.345 62.771 63.100 0.027 0.000 0.789 57 P CB 0.542 32.254 31.700 0.020 0.000 0.933 58 N N 0.964 119.685 118.700 0.035 0.000 2.696 58 N HA -0.201 4.537 4.740 -0.003 0.000 0.271 58 N C -0.551 174.977 175.510 0.029 0.000 0.997 58 N CA 0.866 53.937 53.050 0.035 0.000 0.801 58 N CB -1.274 37.228 38.487 0.025 0.000 0.913 58 N HN 0.574 nan 8.380 nan 0.000 0.557 59 K N 0.966 121.385 120.400 0.033 0.000 2.174 59 K HA 0.376 4.694 4.320 -0.003 0.000 0.275 59 K C -1.690 174.912 176.600 0.003 0.000 1.015 59 K CA -1.364 54.930 56.287 0.011 0.000 0.933 59 K CB 0.959 33.460 32.500 0.001 0.000 1.025 59 K HN 0.134 nan 8.250 nan 0.000 0.463 60 P HA 0.147 nan 4.420 nan 0.000 0.274 60 P C -1.231 176.002 177.300 -0.111 0.000 1.260 60 P CA -0.440 62.641 63.100 -0.032 0.000 0.793 60 P CB 0.805 32.487 31.700 -0.029 0.000 1.048 61 A N 0.287 123.030 122.820 -0.127 0.000 2.587 61 A HA 0.713 5.031 4.320 -0.003 0.000 0.293 61 A C -1.060 176.425 177.584 -0.164 0.000 1.087 61 A CA -0.721 51.137 52.037 -0.298 0.000 0.692 61 A CB 1.085 19.733 19.000 -0.587 0.000 1.291 61 A HN 0.412 nan 8.150 nan 0.000 0.407 62 I N 1.018 121.459 120.570 -0.216 0.000 2.433 62 I HA 0.386 4.554 4.170 -0.003 0.000 0.292 62 I C -1.107 175.124 176.117 0.191 0.000 1.001 62 I CA -0.357 60.967 61.300 0.040 0.000 1.119 62 I CB 1.764 39.788 38.000 0.039 0.000 1.289 62 I HN 0.688 nan 8.210 nan 0.000 0.438 63 F N 7.671 127.761 119.950 0.232 0.000 2.415 63 F HA 0.600 5.126 4.527 -0.003 0.000 0.348 63 F C -0.311 175.582 175.800 0.155 0.000 1.119 63 F CA -0.480 57.722 58.000 0.338 0.000 1.069 63 F CB 1.219 40.545 39.000 0.544 0.000 1.124 63 F HN 0.379 nan 8.300 nan 0.000 0.472 64 M N 6.868 126.329 119.600 -0.232 0.000 2.263 64 M HA 0.322 4.800 4.480 -0.003 0.000 0.295 64 M C -2.029 174.112 176.300 -0.265 0.000 1.028 64 M CA -0.524 54.661 55.300 -0.191 0.000 0.921 64 M CB 1.473 33.927 32.600 -0.244 0.000 1.601 64 M HN 0.716 nan 8.290 nan 0.000 0.440 65 D N 3.284 123.678 120.400 -0.010 0.000 2.350 65 D HA 0.706 5.344 4.640 -0.003 0.000 0.238 65 D C -1.304 175.060 176.300 0.107 0.000 0.989 65 D CA -0.481 53.588 54.000 0.115 0.000 0.921 65 D CB 1.843 42.917 40.800 0.458 0.000 1.297 65 D HN 0.603 nan 8.370 nan 0.000 0.490 66 c N -0.358 118.287 118.600 0.076 0.000 2.848 66 c HA 0.891 5.459 4.570 -0.003 0.000 0.317 66 c C 1.096 175.097 174.090 -0.148 0.000 1.260 66 c CA 0.030 56.352 56.329 -0.012 0.000 1.656 66 c CB 0.879 43.387 42.510 -0.004 0.000 2.174 66 c HN 1.123 nan 8.230 nan 0.000 0.479 67 G N 0.496 109.052 108.800 -0.408 0.000 2.176 67 G HA2 -0.277 3.681 3.960 -0.003 0.000 0.252 67 G HA3 -0.277 3.681 3.960 -0.003 0.000 0.252 67 G C 0.338 175.153 174.900 -0.143 0.000 1.024 67 G CA 0.464 45.166 45.100 -0.664 0.000 0.755 67 G HN 0.674 nan 8.290 nan 0.000 0.507 68 F N 0.333 120.116 119.950 -0.279 0.000 2.091 68 F HA 0.049 4.574 4.527 -0.003 0.000 0.299 68 F C 1.935 177.644 175.800 -0.152 0.000 1.103 68 F CA 2.052 59.908 58.000 -0.240 0.000 1.228 68 F CB -0.051 38.688 39.000 -0.436 0.000 0.984 68 F HN 0.457 nan 8.300 nan 0.000 0.477 69 H N -1.737 117.450 119.070 0.194 0.000 2.476 69 H HA 0.440 4.995 4.556 -0.003 0.000 0.328 69 H C 0.888 176.396 175.328 0.299 0.000 1.073 69 H CA -0.260 55.913 56.048 0.208 0.000 1.229 69 H CB 1.593 31.467 29.762 0.186 0.000 1.432 69 H HN 0.108 nan 8.280 nan 0.000 0.477 70 A N 3.869 126.969 122.820 0.467 0.000 1.908 70 A HA -0.199 4.119 4.320 -0.003 0.000 0.218 70 A C 2.158 180.153 177.584 0.685 0.000 1.181 70 A CA 1.549 53.957 52.037 0.618 0.000 0.627 70 A CB -0.297 19.074 19.000 0.618 0.000 0.818 70 A HN 0.866 nan 8.150 nan 0.000 0.445 71 R N 0.116 120.821 120.500 0.341 0.000 2.299 71 R HA 0.067 4.405 4.340 -0.003 0.000 0.197 71 R C -0.232 176.160 176.300 0.152 0.000 0.971 71 R CA 0.756 56.906 56.100 0.083 0.000 1.030 71 R CB -0.299 29.813 30.300 -0.313 0.000 0.932 71 R HN 0.483 nan 8.270 nan 0.000 0.477 72 E N 1.165 121.617 120.200 0.420 0.000 2.148 72 E HA -0.021 4.328 4.350 -0.003 0.000 0.308 72 E C -0.275 176.746 176.600 0.702 0.000 1.278 72 E CA -0.486 56.231 56.400 0.528 0.000 1.368 72 E CB -0.009 29.981 29.700 0.483 0.000 1.229 72 E HN 0.352 nan 8.360 nan 0.000 0.494 73 W N 0.398 121.840 121.300 0.238 0.000 2.392 73 W HA -0.136 4.522 4.660 -0.003 0.000 0.279 73 W C 1.777 178.495 176.519 0.332 0.000 1.225 73 W CA 0.063 57.474 57.345 0.109 0.000 1.233 73 W CB -0.425 28.740 29.460 -0.492 0.000 1.122 73 W HN 0.422 nan 8.180 nan 0.000 0.561 74 I N -0.053 120.858 120.570 0.569 0.000 2.493 74 I HA -0.216 3.953 4.170 -0.003 0.000 0.254 74 I C 2.621 179.034 176.117 0.494 0.000 1.160 74 I CA 1.641 63.297 61.300 0.592 0.000 1.445 74 I CB -0.846 37.420 38.000 0.443 0.000 1.086 74 I HN -0.131 nan 8.210 nan 0.000 0.433 75 S N 0.116 116.092 115.700 0.460 0.000 2.348 75 S HA -0.280 4.189 4.470 -0.003 0.000 0.221 75 S C 2.119 176.893 174.600 0.290 0.000 1.033 75 S CA 1.922 60.312 58.200 0.316 0.000 1.010 75 S CB -0.501 62.796 63.200 0.161 0.000 0.891 75 S HN 0.658 nan 8.310 nan 0.000 0.442 76 H N 1.427 120.615 119.070 0.196 0.000 2.352 76 H HA 0.112 4.666 4.556 -0.003 0.000 0.299 76 H C 2.457 177.873 175.328 0.148 0.000 1.097 76 H CA 1.485 57.581 56.048 0.080 0.000 1.311 76 H CB -0.902 28.767 29.762 -0.156 0.000 1.377 76 H HN 0.511 nan 8.280 nan 0.000 0.504 77 A N 0.517 123.589 122.820 0.419 0.000 1.933 77 A HA -0.184 4.134 4.320 -0.003 0.000 0.218 77 A C 2.182 179.969 177.584 0.339 0.000 1.175 77 A CA 1.502 53.745 52.037 0.343 0.000 0.628 77 A CB -0.966 18.278 19.000 0.406 0.000 0.814 77 A HN 0.424 nan 8.150 nan 0.000 0.444 78 F N 0.199 120.289 119.950 0.232 0.000 2.146 78 F HA -0.193 4.332 4.527 -0.003 0.000 0.298 78 F C 2.459 178.414 175.800 0.259 0.000 1.096 78 F CA 1.385 59.513 58.000 0.214 0.000 1.275 78 F CB -0.767 38.305 39.000 0.120 0.000 1.008 78 F HN 0.290 nan 8.300 nan 0.000 0.480 79 c N 0.537 119.180 118.600 0.072 0.000 2.413 79 c HA -0.222 4.346 4.570 -0.003 0.000 0.276 79 c C 2.767 176.906 174.090 0.082 0.000 1.248 79 c CA 1.522 57.846 56.329 -0.008 0.000 1.742 79 c CB -1.255 41.305 42.510 0.083 0.000 2.017 79 c HN 0.571 nan 8.230 nan 0.000 0.481 80 Q N -1.192 118.630 119.800 0.036 0.000 2.050 80 Q HA -0.221 4.118 4.340 -0.003 0.000 0.202 80 Q C 2.266 178.436 176.000 0.284 0.000 0.980 80 Q CA 1.679 57.423 55.803 -0.099 0.000 0.840 80 Q CB -0.316 28.123 28.738 -0.499 0.000 0.898 80 Q HN 0.836 nan 8.270 nan 0.000 0.424 81 W N 0.661 122.007 121.300 0.077 0.000 2.338 81 W HA -0.256 4.403 4.660 -0.003 0.000 0.304 81 W C 1.867 178.309 176.519 -0.128 0.000 1.212 81 W CA 1.330 58.686 57.345 0.018 0.000 1.264 81 W CB -0.513 28.947 29.460 0.000 0.000 1.142 81 W HN 0.178 nan 8.180 nan 0.000 0.512 82 F N 1.016 120.866 119.950 -0.167 0.000 2.126 82 F HA -0.269 4.256 4.527 -0.002 0.000 0.299 82 F C 2.178 177.892 175.800 -0.142 0.000 1.096 82 F CA 2.594 60.424 58.000 -0.283 0.000 1.255 82 F CB -0.796 37.867 39.000 -0.562 0.000 0.997 82 F HN -0.307 nan 8.300 nan 0.000 0.479 83 V N 0.958 120.940 119.914 0.114 0.000 2.358 83 V HA -0.274 3.844 4.120 -0.003 0.000 0.246 83 V C 2.561 178.630 176.094 -0.041 0.000 1.047 83 V CA 2.213 64.578 62.300 0.108 0.000 1.035 83 V CB -0.800 31.267 31.823 0.408 0.000 0.658 83 V HN 0.340 nan 8.190 nan 0.000 0.452 84 R N 0.006 120.473 120.500 -0.055 0.000 2.081 84 R HA -0.175 4.163 4.340 -0.003 0.000 0.235 84 R C 2.328 178.413 176.300 -0.358 0.000 1.131 84 R CA 1.637 57.567 56.100 -0.284 0.000 0.960 84 R CB -0.186 29.623 30.300 -0.817 0.000 0.856 84 R HN 0.452 nan 8.270 nan 0.000 0.436 85 E N 0.421 120.360 120.200 -0.435 0.000 2.085 85 E HA -0.187 4.162 4.350 -0.003 0.000 0.194 85 E C 1.880 178.318 176.600 -0.270 0.000 0.994 85 E CA 1.337 57.530 56.400 -0.345 0.000 0.801 85 E CB -0.300 29.233 29.700 -0.278 0.000 0.743 85 E HN 0.489 nan 8.360 nan 0.000 0.453 86 A N 1.215 123.810 122.820 -0.376 0.000 1.858 86 A HA -0.173 4.145 4.320 -0.003 0.000 0.216 86 A C 2.567 180.109 177.584 -0.071 0.000 1.190 86 A CA 2.369 54.248 52.037 -0.263 0.000 0.617 86 A CB -0.892 17.891 19.000 -0.362 0.000 0.827 86 A HN 0.221 nan 8.150 nan 0.000 0.443 87 V N -2.188 117.675 119.914 -0.085 0.000 2.548 87 V HA -0.085 4.033 4.120 -0.003 0.000 0.249 87 V C 2.226 178.333 176.094 0.022 0.000 1.055 87 V CA 1.648 63.935 62.300 -0.021 0.000 1.065 87 V CB -0.880 30.913 31.823 -0.050 0.000 0.681 87 V HN 0.441 nan 8.190 nan 0.000 0.462 88 L N 1.505 122.704 121.223 -0.041 0.000 2.109 88 L HA -0.054 4.284 4.340 -0.003 0.000 0.207 88 L C 2.764 179.677 176.870 0.072 0.000 1.086 88 L CA 2.045 56.870 54.840 -0.025 0.000 0.760 88 L CB -0.788 41.193 42.059 -0.131 0.000 0.910 88 L HN 0.647 nan 8.230 nan 0.000 0.437 89 T N -4.701 109.893 114.554 0.066 0.000 3.060 89 T HA -0.054 4.295 4.350 -0.003 0.000 0.249 89 T C 0.550 175.334 174.700 0.140 0.000 1.079 89 T CA -0.336 61.836 62.100 0.120 0.000 1.013 89 T CB -0.382 68.506 68.868 0.034 0.000 0.975 89 T HN 0.100 nan 8.240 nan 0.000 0.518 90 Y N 2.500 122.820 120.300 0.033 0.000 2.721 90 Y HA 0.365 4.913 4.550 -0.003 0.000 0.329 90 Y C 1.470 177.288 175.900 -0.135 0.000 1.211 90 Y CA 0.895 58.977 58.100 -0.030 0.000 1.512 90 Y CB -0.167 38.278 38.460 -0.026 0.000 1.249 90 Y HN 0.409 nan 8.280 nan 0.000 0.549 91 G N 3.701 111.884 108.800 -1.029 0.000 2.241 91 G HA2 -0.365 3.594 3.960 -0.003 0.000 0.244 91 G HA3 -0.365 3.594 3.960 -0.003 0.000 0.244 91 G C 0.438 174.834 174.900 -0.840 0.000 0.998 91 G CA 0.645 45.157 45.100 -0.981 0.000 0.621 91 G HN 0.713 nan 8.290 nan 0.000 0.519 92 Y N -0.110 120.056 120.300 -0.224 0.000 2.638 92 Y HA 0.443 4.991 4.550 -0.003 0.000 0.275 92 Y C 1.308 177.125 175.900 -0.138 0.000 1.122 92 Y CA 0.336 58.348 58.100 -0.147 0.000 1.266 92 Y CB 0.625 39.025 38.460 -0.100 0.000 1.317 92 Y HN 0.190 nan 8.280 nan 0.000 0.501 93 E N 1.431 121.628 120.200 -0.006 0.000 2.134 93 E HA 0.127 4.475 4.350 -0.003 0.000 0.278 93 E C 0.728 177.235 176.600 -0.155 0.000 0.959 93 E CA 0.264 56.634 56.400 -0.050 0.000 0.783 93 E CB 1.679 31.375 29.700 -0.007 0.000 1.095 93 E HN 0.332 nan 8.360 nan 0.000 0.399 94 S N 4.874 120.451 115.700 -0.206 0.000 2.368 94 S HA -0.193 4.275 4.470 -0.003 0.000 0.225 94 S C 1.529 175.890 174.600 -0.398 0.000 1.030 94 S CA 0.968 58.982 58.200 -0.310 0.000 0.999 94 S CB -0.378 62.610 63.200 -0.354 0.000 0.844 94 S HN 0.625 nan 8.310 nan 0.000 0.459 95 H N 0.672 119.540 119.070 -0.337 0.000 2.293 95 H HA 0.042 4.596 4.556 -0.002 0.000 0.300 95 H C 2.228 176.915 175.328 -1.069 0.000 1.082 95 H CA 1.920 57.551 56.048 -0.694 0.000 1.308 95 H CB -0.604 28.797 29.762 -0.602 0.000 1.375 95 H HN 0.469 nan 8.280 nan 0.000 0.495 96 M N 0.849 120.170 119.600 -0.465 0.000 2.213 96 M HA -0.116 4.363 4.480 -0.003 0.000 0.263 96 M C 2.009 178.305 176.300 -0.006 0.000 1.062 96 M CA 1.401 56.597 55.300 -0.172 0.000 1.105 96 M CB -0.438 32.174 32.600 0.021 0.000 1.385 96 M HN 0.053 nan 8.290 nan 0.000 0.417 97 T N 0.379 114.850 114.554 -0.138 0.000 2.708 97 T HA -0.107 4.242 4.350 -0.003 0.000 0.266 97 T C 1.706 176.413 174.700 0.012 0.000 1.037 97 T CA 1.538 63.540 62.100 -0.163 0.000 1.146 97 T CB -0.240 68.383 68.868 -0.408 0.000 0.865 97 T HN 0.381 nan 8.240 nan 0.000 0.435 98 E N 0.710 120.858 120.200 -0.085 0.000 2.106 98 E HA 0.002 4.351 4.350 -0.003 0.000 0.192 98 E C 2.011 178.736 176.600 0.209 0.000 0.984 98 E CA 0.827 57.238 56.400 0.018 0.000 0.806 98 E CB -0.475 29.199 29.700 -0.043 0.000 0.750 98 E HN 0.616 nan 8.360 nan 0.000 0.458 99 F N 0.855 120.888 119.950 0.139 0.000 2.065 99 F HA -0.217 4.308 4.527 -0.002 0.000 0.298 99 F C 2.410 178.269 175.800 0.099 0.000 1.112 99 F CA 0.541 58.625 58.000 0.141 0.000 1.212 99 F CB -0.273 38.911 39.000 0.306 0.000 0.975 99 F HN -0.003 nan 8.300 nan 0.000 0.476 100 L N -0.455 121.008 121.223 0.401 0.000 2.240 100 L HA -0.152 4.186 4.340 -0.003 0.000 0.211 100 L C 1.920 178.884 176.870 0.156 0.000 1.106 100 L CA 0.455 55.451 54.840 0.259 0.000 0.793 100 L CB -0.643 41.571 42.059 0.257 0.000 0.927 100 L HN 0.134 nan 8.230 nan 0.000 0.446 101 N N 0.680 119.510 118.700 0.217 0.000 2.142 101 N HA -0.134 4.604 4.740 -0.003 0.000 0.186 101 N C 1.732 177.289 175.510 0.078 0.000 1.023 101 N CA 1.280 54.417 53.050 0.145 0.000 0.852 101 N CB 0.022 38.595 38.487 0.143 0.000 0.998 101 N HN 0.345 nan 8.380 nan 0.000 0.424 102 K N -0.390 120.058 120.400 0.080 0.000 2.242 102 K HA 0.113 4.431 4.320 -0.003 0.000 0.200 102 K C 0.145 176.738 176.600 -0.013 0.000 1.050 102 K CA 0.424 56.734 56.287 0.038 0.000 0.981 102 K CB 0.238 32.771 32.500 0.054 0.000 0.795 102 K HN 0.109 nan 8.250 nan 0.000 0.477 103 L N -2.368 118.822 121.223 -0.054 0.000 2.322 103 L HA 0.579 4.917 4.340 -0.003 0.000 0.252 103 L C -1.354 175.388 176.870 -0.214 0.000 1.055 103 L CA -1.114 53.629 54.840 -0.162 0.000 0.849 103 L CB 1.038 42.937 42.059 -0.267 0.000 1.446 103 L HN -0.279 nan 8.230 nan 0.000 0.416 104 D N 0.308 120.536 120.400 -0.286 0.000 2.185 104 D HA 0.486 5.124 4.640 -0.003 0.000 0.247 104 D C -1.233 174.789 176.300 -0.464 0.000 1.027 104 D CA 0.277 54.116 54.000 -0.269 0.000 0.861 104 D CB 1.789 42.473 40.800 -0.193 0.000 1.202 104 D HN 0.385 nan 8.370 nan 0.000 0.453 105 F N 1.200 121.120 119.950 -0.050 0.000 2.405 105 F HA 0.256 4.781 4.527 -0.003 0.000 0.355 105 F C 0.255 176.053 175.800 -0.004 0.000 1.121 105 F CA -0.812 57.166 58.000 -0.036 0.000 1.112 105 F CB 0.704 39.804 39.000 0.166 0.000 1.126 105 F HN 0.167 nan 8.300 nan 0.000 0.481 106 Y N 3.341 123.754 120.300 0.189 0.000 2.535 106 Y HA 0.412 4.961 4.550 -0.003 0.000 0.349 106 Y C -0.178 175.569 175.900 -0.255 0.000 0.992 106 Y CA -1.042 57.073 58.100 0.025 0.000 1.248 106 Y CB 0.628 39.183 38.460 0.158 0.000 1.124 106 Y HN 0.172 nan 8.280 nan 0.000 0.520 107 V N 6.245 126.164 119.914 0.007 0.000 2.350 107 V HA 0.184 4.303 4.120 -0.003 0.000 0.276 107 V C -0.140 175.900 176.094 -0.091 0.000 1.028 107 V CA -0.746 61.496 62.300 -0.096 0.000 0.860 107 V CB 1.612 33.464 31.823 0.048 0.000 0.990 107 V HN 0.653 nan 8.190 nan 0.000 0.453 108 L N 8.720 129.839 121.223 -0.174 0.000 2.297 108 L HA 0.426 4.765 4.340 -0.003 0.000 0.277 108 L C -1.201 175.711 176.870 0.071 0.000 1.040 108 L CA -1.793 53.030 54.840 -0.027 0.000 0.867 108 L CB 2.145 44.203 42.059 -0.002 0.000 1.244 108 L HN 0.442 nan 8.230 nan 0.000 0.433 109 P HA -0.079 nan 4.420 nan 0.000 0.217 109 P C 0.016 177.402 177.300 0.144 0.000 1.151 109 P CA 0.844 64.064 63.100 0.199 0.000 0.828 109 P CB 0.489 32.403 31.700 0.357 0.000 0.788 110 V N 0.757 120.776 119.914 0.175 0.000 2.532 110 V HA 0.107 4.225 4.120 -0.003 0.000 0.294 110 V C 0.987 177.066 176.094 -0.026 0.000 1.036 110 V CA -0.445 61.884 62.300 0.047 0.000 0.876 110 V CB 1.796 33.697 31.823 0.129 0.000 1.012 110 V HN -0.143 nan 8.190 nan 0.000 0.432 111 L N 4.041 125.221 121.223 -0.071 0.000 2.071 111 L HA 0.298 4.637 4.340 -0.003 0.000 0.201 111 L C 1.348 178.121 176.870 -0.162 0.000 1.076 111 L CA 1.798 56.562 54.840 -0.126 0.000 0.755 111 L CB -0.180 41.724 42.059 -0.260 0.000 0.915 111 L HN 0.722 nan 8.230 nan 0.000 0.445 112 N N 0.258 118.885 118.700 -0.122 0.000 3.188 112 N HA 0.113 4.851 4.740 -0.003 0.000 0.279 112 N C 0.921 176.445 175.510 0.023 0.000 1.213 112 N CA 0.169 53.198 53.050 -0.036 0.000 1.138 112 N CB -0.355 38.162 38.487 0.051 0.000 1.417 112 N HN 0.402 nan 8.380 nan 0.000 0.526 113 I N 0.096 120.573 120.570 -0.154 0.000 2.252 113 I HA -0.212 3.956 4.170 -0.003 0.000 0.245 113 I C 1.247 177.299 176.117 -0.108 0.000 1.102 113 I CA 0.806 61.913 61.300 -0.323 0.000 1.385 113 I CB 0.036 37.502 38.000 -0.890 0.000 1.064 113 I HN 0.277 nan 8.210 nan 0.000 0.414 114 D N 1.069 121.437 120.400 -0.053 0.000 2.117 114 D HA -0.147 4.491 4.640 -0.003 0.000 0.197 114 D C 2.235 178.624 176.300 0.148 0.000 0.987 114 D CA 1.660 55.681 54.000 0.036 0.000 0.829 114 D CB -0.684 40.151 40.800 0.058 0.000 0.961 114 D HN 0.394 nan 8.370 nan 0.000 0.460 115 G N -0.394 108.552 108.800 0.243 0.000 2.418 115 G HA2 -0.311 3.647 3.960 -0.003 0.000 0.217 115 G HA3 -0.311 3.647 3.960 -0.003 0.000 0.217 115 G C 1.594 176.801 174.900 0.511 0.000 1.158 115 G CA 0.560 45.928 45.100 0.446 0.000 0.771 115 G HN 0.246 nan 8.290 nan 0.000 0.545 116 Y N 1.387 121.874 120.300 0.312 0.000 2.145 116 Y HA -0.081 4.467 4.550 -0.003 0.000 0.286 116 Y C 2.617 178.729 175.900 0.353 0.000 1.145 116 Y CA 1.150 59.448 58.100 0.330 0.000 1.148 116 Y CB -0.309 38.282 38.460 0.218 0.000 0.981 116 Y HN 0.187 nan 8.280 nan 0.000 0.507 117 I N -1.247 119.440 120.570 0.196 0.000 2.208 117 I HA -0.375 3.793 4.170 -0.003 0.000 0.245 117 I C 2.046 178.276 176.117 0.189 0.000 1.097 117 I CA 1.734 63.104 61.300 0.115 0.000 1.363 117 I CB -0.592 37.474 38.000 0.111 0.000 1.051 117 I HN 0.214 nan 8.210 nan 0.000 0.413 118 Y N 1.799 122.145 120.300 0.076 0.000 2.274 118 Y HA -0.269 4.280 4.550 -0.003 0.000 0.290 118 Y C 2.897 178.862 175.900 0.108 0.000 1.145 118 Y CA 1.934 60.037 58.100 0.005 0.000 1.203 118 Y CB -0.434 37.892 38.460 -0.222 0.000 0.984 118 Y HN 0.309 nan 8.280 nan 0.000 0.533 119 T N -4.216 110.527 114.554 0.315 0.000 3.035 119 T HA -0.187 4.161 4.350 -0.003 0.000 0.268 119 T C 1.505 176.343 174.700 0.231 0.000 1.109 119 T CA 1.081 63.365 62.100 0.306 0.000 1.119 119 T CB -0.638 68.560 68.868 0.551 0.000 0.900 119 T HN 0.429 nan 8.240 nan 0.000 0.503 120 W N 2.102 123.425 121.300 0.038 0.000 2.576 120 W HA 0.155 4.813 4.660 -0.003 0.000 0.275 120 W C 2.857 179.349 176.519 -0.045 0.000 1.241 120 W CA 1.082 58.428 57.345 0.001 0.000 1.328 120 W CB -0.132 29.216 29.460 -0.187 0.000 1.092 120 W HN 0.436 nan 8.180 nan 0.000 0.586 121 T N -3.969 110.637 114.554 0.086 0.000 3.040 121 T HA 0.169 4.517 4.350 -0.003 0.000 0.252 121 T C 1.588 176.175 174.700 -0.188 0.000 1.064 121 T CA 0.654 62.737 62.100 -0.029 0.000 1.110 121 T CB 0.242 69.087 68.868 -0.038 0.000 0.921 121 T HN -0.221 nan 8.240 nan 0.000 0.480 122 K N 0.157 120.320 120.400 -0.394 0.000 2.735 122 K HA 0.303 4.622 4.320 -0.003 0.000 0.197 122 K C -0.218 176.171 176.600 -0.353 0.000 1.468 122 K CA 0.121 56.097 56.287 -0.519 0.000 1.109 122 K CB 0.451 32.278 32.500 -1.122 0.000 1.732 122 K HN 0.224 nan 8.250 nan 0.000 0.541 123 N N 1.178 119.676 118.700 -0.336 0.000 2.558 123 N HA 0.111 4.849 4.740 -0.003 0.000 0.285 123 N C 0.191 175.745 175.510 0.074 0.000 1.112 123 N CA 0.081 53.112 53.050 -0.031 0.000 0.857 123 N CB 1.765 40.364 38.487 0.188 0.000 1.376 123 N HN -0.153 nan 8.380 nan 0.000 0.526 124 R N 3.102 123.589 120.500 -0.023 0.000 2.189 124 R HA 0.162 4.500 4.340 -0.003 0.000 0.223 124 R C 0.992 177.235 176.300 -0.095 0.000 1.092 124 R CA 1.523 57.545 56.100 -0.131 0.000 0.989 124 R CB 0.066 30.200 30.300 -0.277 0.000 0.876 124 R HN 0.541 nan 8.270 nan 0.000 0.457 125 M N -0.528 119.084 119.600 0.020 0.000 2.419 125 M HA 0.091 4.569 4.480 -0.003 0.000 0.252 125 M C -0.381 175.960 176.300 0.068 0.000 1.143 125 M CA -0.346 54.951 55.300 -0.005 0.000 0.985 125 M CB -0.500 32.111 32.600 0.019 0.000 1.489 125 M HN 0.185 nan 8.290 nan 0.000 0.484 126 W N 1.898 123.224 121.300 0.044 0.000 2.170 126 W HA -0.021 4.637 4.660 -0.003 0.000 0.342 126 W C 1.033 177.588 176.519 0.061 0.000 1.294 126 W CA 0.763 58.172 57.345 0.108 0.000 1.246 126 W CB 0.791 30.416 29.460 0.275 0.000 1.156 126 W HN 0.318 nan 8.180 nan 0.000 0.572 127 R N 2.502 122.586 120.500 -0.694 0.000 2.302 127 R HA 0.096 4.434 4.340 -0.003 0.000 0.187 127 R C 0.533 176.696 176.300 -0.229 0.000 0.904 127 R CA 0.116 55.987 56.100 -0.382 0.000 1.105 127 R CB 0.203 30.232 30.300 -0.452 0.000 1.239 127 R HN 0.314 nan 8.270 nan 0.000 0.620 128 K N 0.912 120.958 120.400 -0.590 0.000 2.318 128 K HA 0.123 4.441 4.320 -0.003 0.000 0.243 128 K C 0.376 177.143 176.600 0.278 0.000 1.047 128 K CA 0.204 56.431 56.287 -0.099 0.000 0.937 128 K CB 0.523 32.926 32.500 -0.163 0.000 1.225 128 K HN 0.176 nan 8.250 nan 0.000 0.506 129 T N -0.891 113.813 114.554 0.251 0.000 2.715 129 T HA 0.147 4.495 4.350 -0.003 0.000 0.320 129 T C 0.775 175.665 174.700 0.316 0.000 1.046 129 T CA -0.354 61.891 62.100 0.241 0.000 0.983 129 T CB 0.411 69.330 68.868 0.085 0.000 1.183 129 T HN 0.347 nan 8.240 nan 0.000 0.522 130 R N 0.462 121.019 120.500 0.095 0.000 2.662 130 R HA 0.271 4.609 4.340 -0.003 0.000 0.396 130 R C 0.426 176.591 176.300 -0.225 0.000 1.096 130 R CA -0.252 55.812 56.100 -0.060 0.000 1.081 130 R CB -0.117 30.108 30.300 -0.126 0.000 1.382 130 R HN 0.852 nan 8.270 nan 0.000 0.580 131 S N 0.180 115.614 115.700 -0.444 0.000 2.592 131 S HA 0.241 4.710 4.470 -0.003 0.000 0.271 131 S C 0.734 174.917 174.600 -0.695 0.000 1.326 131 S CA -0.469 56.971 58.200 -1.265 0.000 1.024 131 S CB 1.305 63.851 63.200 -1.089 0.000 0.921 131 S HN 0.257 nan 8.310 nan 0.000 0.527 132 T N 0.662 114.791 114.554 -0.708 0.000 2.828 132 T HA 0.400 4.749 4.350 -0.003 0.000 0.290 132 T C -0.412 174.205 174.700 -0.139 0.000 1.019 132 T CA -0.879 61.093 62.100 -0.214 0.000 1.031 132 T CB 0.048 68.912 68.868 -0.006 0.000 1.001 132 T HN 0.690 nan 8.240 nan 0.000 0.531 133 N N 0.445 119.107 118.700 -0.063 0.000 2.296 133 N HA 0.493 5.231 4.740 -0.003 0.000 0.294 133 N C -0.583 174.918 175.510 -0.015 0.000 1.033 133 N CA -0.561 52.470 53.050 -0.031 0.000 0.839 133 N CB 2.087 40.532 38.487 -0.070 0.000 1.395 133 N HN 0.998 nan 8.380 nan 0.000 0.479 134 A N 0.472 123.297 122.820 0.009 0.000 2.540 134 A HA 0.445 4.764 4.320 -0.003 0.000 0.239 134 A C 1.346 178.928 177.584 -0.003 0.000 1.061 134 A CA 1.009 53.054 52.037 0.012 0.000 0.758 134 A CB -0.473 18.542 19.000 0.025 0.000 0.991 134 A HN 1.014 nan 8.150 nan 0.000 0.502 135 G N 0.695 109.493 108.800 -0.002 0.000 2.162 135 G HA2 -0.082 3.876 3.960 -0.003 0.000 0.260 135 G HA3 -0.082 3.876 3.960 -0.003 0.000 0.260 135 G C 0.429 175.318 174.900 -0.019 0.000 0.976 135 G CA 1.097 46.193 45.100 -0.008 0.000 0.655 135 G HN 1.988 nan 8.290 nan 0.000 0.533 136 T N -1.929 112.609 114.554 -0.026 0.000 2.843 136 T HA 0.594 4.942 4.350 -0.003 0.000 0.302 136 T C 1.425 176.109 174.700 -0.028 0.000 1.232 136 T CA 1.134 63.213 62.100 -0.035 0.000 1.009 136 T CB 1.123 69.953 68.868 -0.063 0.000 1.254 136 T HN 0.794 nan 8.240 nan 0.000 0.504 137 T N -0.606 113.934 114.554 -0.022 0.000 3.081 137 T HA 0.174 4.522 4.350 -0.003 0.000 0.255 137 T C 1.078 175.767 174.700 -0.018 0.000 1.113 137 T CA 0.041 62.133 62.100 -0.015 0.000 1.082 137 T CB -0.779 68.085 68.868 -0.005 0.000 0.939 137 T HN 0.573 nan 8.240 nan 0.000 0.506 138 c N 2.891 121.474 118.600 -0.028 0.000 2.653 138 c HA 0.421 4.989 4.570 -0.003 0.000 0.421 138 c C 0.555 174.636 174.090 -0.015 0.000 1.334 138 c CA -1.032 55.288 56.329 -0.016 0.000 1.885 138 c CB -1.028 41.450 42.510 -0.054 0.000 2.645 138 c HN 0.464 nan 8.230 nan 0.000 0.601 139 I N 2.962 123.565 120.570 0.055 0.000 2.412 139 I HA 0.664 4.833 4.170 -0.003 0.000 0.296 139 I C 0.641 176.878 176.117 0.200 0.000 0.987 139 I CA 0.720 62.052 61.300 0.053 0.000 1.180 139 I CB 0.536 38.503 38.000 -0.055 0.000 1.340 139 I HN 1.033 nan 8.210 nan 0.000 0.455 140 G N 4.297 113.164 108.800 0.111 0.000 2.675 140 G HA2 -0.060 3.898 3.960 -0.003 0.000 0.686 140 G HA3 -0.060 3.898 3.960 -0.003 0.000 0.686 140 G C -0.699 174.330 174.900 0.215 0.000 1.215 140 G CA -0.956 44.259 45.100 0.190 0.000 0.777 140 G HN 0.642 nan 8.290 nan 0.000 0.638 141 T N 1.235 115.896 114.554 0.179 0.000 2.863 141 T HA 0.519 4.868 4.350 -0.003 0.000 0.285 141 T C -0.470 174.303 174.700 0.122 0.000 1.009 141 T CA -0.392 61.818 62.100 0.183 0.000 0.989 141 T CB 1.833 70.736 68.868 0.058 0.000 1.004 141 T HN 0.729 nan 8.240 nan 0.000 0.455 142 D N 3.649 124.120 120.400 0.119 0.000 2.346 142 D HA 0.138 4.776 4.640 -0.003 0.000 0.260 142 D C -1.131 175.310 176.300 0.235 0.000 1.252 142 D CA -2.111 51.999 54.000 0.185 0.000 0.895 142 D CB 1.325 42.229 40.800 0.173 0.000 1.097 142 D HN 0.112 nan 8.370 nan 0.000 0.489 143 P HA -0.128 nan 4.420 nan 0.000 0.220 143 P C 0.722 178.361 177.300 0.566 0.000 1.148 143 P CA 0.646 63.902 63.100 0.260 0.000 0.803 143 P CB 0.378 32.111 31.700 0.055 0.000 0.782 144 N N -0.279 118.786 118.700 0.609 0.000 2.362 144 N HA 0.009 4.747 4.740 -0.003 0.000 0.204 144 N C 0.849 176.596 175.510 0.396 0.000 1.166 144 N CA 0.112 53.487 53.050 0.541 0.000 0.831 144 N CB -0.252 38.458 38.487 0.371 0.000 1.008 144 N HN -0.105 nan 8.380 nan 0.000 0.472 145 R N -0.904 119.806 120.500 0.351 0.000 2.549 145 R HA 0.222 4.561 4.340 -0.003 0.000 0.344 145 R C 0.367 176.840 176.300 0.288 0.000 0.979 145 R CA -0.082 56.160 56.100 0.237 0.000 1.140 145 R CB -0.327 30.037 30.300 0.106 0.000 1.377 145 R HN 0.260 nan 8.270 nan 0.000 0.541 146 N N 0.040 118.941 118.700 0.335 0.000 2.205 146 N HA 0.111 4.849 4.740 -0.003 0.000 0.201 146 N C -0.647 174.833 175.510 -0.050 0.000 1.128 146 N CA -0.031 53.124 53.050 0.175 0.000 0.867 146 N CB 0.448 38.917 38.487 -0.030 0.000 0.996 146 N HN -0.107 nan 8.380 nan 0.000 0.503 147 F N 0.790 120.799 119.950 0.099 0.000 2.378 147 F HA 0.206 4.732 4.527 -0.003 0.000 0.325 147 F C 1.013 176.822 175.800 0.015 0.000 1.097 147 F CA -0.798 57.146 58.000 -0.094 0.000 1.079 147 F CB 0.707 39.638 39.000 -0.115 0.000 1.240 147 F HN -0.157 nan 8.300 nan 0.000 0.519 148 D N 2.317 122.745 120.400 0.047 0.000 2.671 148 D HA 0.303 4.941 4.640 -0.003 0.000 0.228 148 D C -0.759 175.721 176.300 0.300 0.000 1.102 148 D CA 0.329 54.421 54.000 0.152 0.000 1.044 148 D CB -0.227 40.647 40.800 0.123 0.000 1.113 148 D HN 0.512 nan 8.370 nan 0.000 0.480 149 A N 0.711 123.653 122.820 0.203 0.000 2.702 149 A HA 0.553 4.871 4.320 -0.003 0.000 0.305 149 A C 1.009 178.283 177.584 -0.517 0.000 1.213 149 A CA -0.254 51.735 52.037 -0.080 0.000 0.745 149 A CB 0.623 19.757 19.000 0.222 0.000 1.161 149 A HN 0.291 nan 8.150 nan 0.000 0.445 150 G N 0.927 109.321 108.800 -0.678 0.000 2.356 150 G HA2 -0.283 3.675 3.960 -0.003 0.000 0.296 150 G HA3 -0.283 3.675 3.960 -0.003 0.000 0.296 150 G C 0.259 175.104 174.900 -0.092 0.000 1.022 150 G CA 0.582 45.420 45.100 -0.435 0.000 0.961 150 G HN 1.668 nan 8.290 nan 0.000 0.510 151 W N -0.930 120.285 121.300 -0.141 0.000 2.476 151 W HA 0.241 4.900 4.660 -0.003 0.000 0.338 151 W C 1.325 177.815 176.519 -0.048 0.000 1.328 151 W CA 0.708 58.012 57.345 -0.069 0.000 1.300 151 W CB -0.268 29.154 29.460 -0.065 0.000 1.252 151 W HN 0.984 nan 8.180 nan 0.000 0.568 152 c N 4.521 122.645 118.600 -0.792 0.000 4.320 152 c HA -0.329 4.239 4.570 -0.003 0.000 0.281 152 c C 2.240 176.074 174.090 -0.426 0.000 1.432 152 c CA 2.232 58.045 56.329 -0.861 0.000 1.884 152 c CB -2.506 39.024 42.510 -1.634 0.000 1.378 152 c HN 0.942 nan 8.230 nan 0.000 0.771 153 T N -3.903 110.510 114.554 -0.236 0.000 3.067 153 T HA 0.288 4.637 4.350 -0.003 0.000 0.261 153 T C 0.595 175.250 174.700 -0.076 0.000 1.110 153 T CA 1.618 63.648 62.100 -0.117 0.000 1.113 153 T CB 0.285 69.127 68.868 -0.043 0.000 0.917 153 T HN 0.931 nan 8.240 nan 0.000 0.499 154 T N -1.099 113.411 114.554 -0.073 0.000 2.886 154 T HA 0.478 4.826 4.350 -0.003 0.000 0.330 154 T C 0.375 175.052 174.700 -0.038 0.000 1.488 154 T CA 0.279 62.354 62.100 -0.042 0.000 1.054 154 T CB 0.903 69.766 68.868 -0.007 0.000 1.348 154 T HN 0.843 nan 8.240 nan 0.000 0.489 155 G N 1.096 109.873 108.800 -0.038 0.000 2.258 155 G HA2 0.194 4.152 3.960 -0.003 0.000 0.274 155 G HA3 0.194 4.152 3.960 -0.003 0.000 0.274 155 G C 0.176 175.048 174.900 -0.047 0.000 1.021 155 G CA 0.491 45.569 45.100 -0.037 0.000 0.798 155 G HN 1.444 nan 8.290 nan 0.000 0.507 156 A N -1.442 121.333 122.820 -0.076 0.000 2.572 156 A HA 0.897 5.215 4.320 -0.003 0.000 0.295 156 A C -0.140 177.391 177.584 -0.087 0.000 1.072 156 A CA 0.544 52.528 52.037 -0.088 0.000 0.691 156 A CB 1.547 20.456 19.000 -0.153 0.000 1.291 156 A HN 1.556 nan 8.150 nan 0.000 0.404 157 S N -0.388 115.288 115.700 -0.040 0.000 2.525 157 S HA 0.526 4.994 4.470 -0.003 0.000 0.290 157 S C 1.076 175.725 174.600 0.083 0.000 1.152 157 S CA 0.348 58.555 58.200 0.011 0.000 1.072 157 S CB 0.894 64.120 63.200 0.043 0.000 1.027 157 S HN 1.458 nan 8.310 nan 0.000 0.500 158 T N 0.181 114.780 114.554 0.076 0.000 3.144 158 T HA 0.197 4.545 4.350 -0.003 0.000 0.249 158 T C 0.038 174.885 174.700 0.245 0.000 1.089 158 T CA -0.242 61.964 62.100 0.177 0.000 0.989 158 T CB -0.169 68.733 68.868 0.055 0.000 0.992 158 T HN 0.473 nan 8.240 nan 0.000 0.540 159 D N 2.515 122.985 120.400 0.116 0.000 2.329 159 D HA 0.260 4.899 4.640 -0.003 0.000 0.232 159 D C -1.614 174.416 176.300 -0.449 0.000 1.088 159 D CA -2.452 51.475 54.000 -0.122 0.000 0.835 159 D CB 2.395 43.151 40.800 -0.073 0.000 1.078 159 D HN -0.022 nan 8.370 nan 0.000 0.495 160 P HA -0.075 nan 4.420 nan 0.000 0.223 160 P C 1.074 178.122 177.300 -0.421 0.000 1.144 160 P CA 0.531 62.926 63.100 -1.175 0.000 0.783 160 P CB 0.150 31.352 31.700 -0.830 0.000 0.771 161 c N -0.801 117.649 118.600 -0.251 0.000 2.562 161 c HA 0.154 4.722 4.570 -0.003 0.000 0.266 161 c C 0.803 174.846 174.090 -0.078 0.000 1.382 161 c CA -0.094 56.167 56.329 -0.113 0.000 1.742 161 c CB -1.405 41.057 42.510 -0.079 0.000 1.812 161 c HN 0.198 nan 8.230 nan 0.000 0.559 162 D N 0.709 121.060 120.400 -0.080 0.000 2.229 162 D HA 0.135 4.773 4.640 -0.003 0.000 0.249 162 D C 1.016 177.289 176.300 -0.046 0.000 1.027 162 D CA -0.320 53.652 54.000 -0.047 0.000 0.923 162 D CB 0.558 41.347 40.800 -0.019 0.000 1.174 162 D HN 0.177 nan 8.370 nan 0.000 0.443 163 E N -0.120 120.027 120.200 -0.088 0.000 2.268 163 E HA -0.087 4.261 4.350 -0.003 0.000 0.195 163 E C 0.915 177.468 176.600 -0.078 0.000 0.995 163 E CA 0.999 57.313 56.400 -0.143 0.000 0.836 163 E CB -0.015 29.586 29.700 -0.164 0.000 0.763 163 E HN 0.510 nan 8.360 nan 0.000 0.491 164 T N -2.096 112.447 114.554 -0.019 0.000 3.248 164 T HA 0.048 4.396 4.350 -0.003 0.000 0.271 164 T C 0.182 174.924 174.700 0.070 0.000 1.005 164 T CA -0.681 61.429 62.100 0.017 0.000 0.902 164 T CB -0.655 68.203 68.868 -0.017 0.000 1.102 164 T HN -0.055 nan 8.240 nan 0.000 0.548 165 Y N 2.486 122.765 120.300 -0.036 0.000 2.805 165 Y HA 0.175 4.723 4.550 -0.003 0.000 0.331 165 Y C 1.553 177.467 175.900 0.024 0.000 1.241 165 Y CA -1.505 56.584 58.100 -0.018 0.000 1.546 165 Y CB 0.220 38.673 38.460 -0.012 0.000 1.248 165 Y HN 0.560 nan 8.280 nan 0.000 0.559 166 c N 4.362 122.698 118.600 -0.439 0.000 2.626 166 c HA 0.649 5.218 4.570 -0.003 0.000 0.266 166 c C 1.076 174.979 174.090 -0.312 0.000 1.317 166 c CA 0.026 56.156 56.329 -0.331 0.000 1.716 166 c CB -1.615 40.611 42.510 -0.474 0.000 1.819 166 c HN 1.420 nan 8.230 nan 0.000 0.578 167 G N 0.981 109.058 108.800 -1.206 0.000 2.710 167 G HA2 -0.030 3.928 3.960 -0.003 0.000 0.668 167 G HA3 -0.030 3.928 3.960 -0.003 0.000 0.668 167 G C 0.493 175.285 174.900 -0.181 0.000 1.320 167 G CA 0.291 44.964 45.100 -0.713 0.000 0.860 167 G HN 1.217 nan 8.290 nan 0.000 0.538 168 S N -0.643 115.088 115.700 0.052 0.000 2.461 168 S HA 0.577 5.046 4.470 -0.003 0.000 0.228 168 S C 1.099 175.734 174.600 0.058 0.000 1.005 168 S CA 1.778 60.071 58.200 0.155 0.000 0.942 168 S CB 0.117 63.378 63.200 0.102 0.000 0.776 168 S HN 2.523 nan 8.310 nan 0.000 0.514 169 A N 0.044 122.753 122.820 -0.184 0.000 2.583 169 A HA 0.737 5.055 4.320 -0.003 0.000 0.292 169 A C -0.534 176.441 177.584 -1.015 0.000 1.045 169 A CA -0.559 50.985 52.037 -0.820 0.000 0.672 169 A CB 0.035 18.735 19.000 -0.501 0.000 1.283 169 A HN 1.059 nan 8.150 nan 0.000 0.419 170 A N 0.530 122.365 122.820 -1.643 0.000 2.567 170 A HA 0.467 4.785 4.320 -0.003 0.000 0.240 170 A C 0.716 177.929 177.584 -0.619 0.000 1.053 170 A CA 1.288 52.675 52.037 -1.083 0.000 0.755 170 A CB -0.782 17.702 19.000 -0.860 0.000 0.978 170 A HN 1.518 nan 8.150 nan 0.000 0.507 171 E N 0.829 120.703 120.200 -0.543 0.000 2.791 171 E HA -0.261 4.087 4.350 -0.003 0.000 0.271 171 E C 1.223 177.625 176.600 -0.330 0.000 1.044 171 E CA 0.744 56.853 56.400 -0.484 0.000 0.814 171 E CB -2.046 27.376 29.700 -0.463 0.000 1.400 171 E HN 1.078 nan 8.360 nan 0.000 0.423 172 S N -0.510 115.014 115.700 -0.293 0.000 2.423 172 S HA -0.121 4.347 4.470 -0.003 0.000 0.231 172 S C 0.824 175.346 174.600 -0.130 0.000 1.014 172 S CA 0.637 58.725 58.200 -0.187 0.000 0.965 172 S CB 0.201 63.311 63.200 -0.151 0.000 0.785 172 S HN 0.189 nan 8.310 nan 0.000 0.495 173 E N 1.660 121.766 120.200 -0.157 0.000 2.313 173 E HA 0.280 4.628 4.350 -0.003 0.000 0.276 173 E C 0.534 177.070 176.600 -0.108 0.000 1.031 173 E CA -0.228 56.108 56.400 -0.107 0.000 0.857 173 E CB 0.929 30.559 29.700 -0.116 0.000 1.040 173 E HN 0.372 nan 8.360 nan 0.000 0.408 174 K N 1.820 122.201 120.400 -0.031 0.000 2.152 174 K HA -0.204 4.114 4.320 -0.003 0.000 0.206 174 K C 1.392 177.949 176.600 -0.071 0.000 1.048 174 K CA 1.469 57.735 56.287 -0.035 0.000 0.933 174 K CB 0.157 32.668 32.500 0.018 0.000 0.721 174 K HN 0.337 nan 8.250 nan 0.000 0.447 175 E N -0.300 119.851 120.200 -0.081 0.000 2.072 175 E HA -0.127 4.221 4.350 -0.003 0.000 0.190 175 E C 2.114 178.632 176.600 -0.138 0.000 0.982 175 E CA 1.819 58.157 56.400 -0.104 0.000 0.803 175 E CB -0.315 29.312 29.700 -0.121 0.000 0.755 175 E HN 0.427 nan 8.360 nan 0.000 0.453 176 T N -0.654 113.765 114.554 -0.224 0.000 2.857 176 T HA -0.112 4.236 4.350 -0.003 0.000 0.266 176 T C 1.895 176.348 174.700 -0.412 0.000 1.048 176 T CA 1.270 63.141 62.100 -0.381 0.000 1.139 176 T CB -0.136 68.297 68.868 -0.724 0.000 0.874 176 T HN 0.001 nan 8.240 nan 0.000 0.455 177 K N 2.136 122.348 120.400 -0.312 0.000 2.063 177 K HA 0.098 4.417 4.320 -0.003 0.000 0.208 177 K C 2.482 179.011 176.600 -0.118 0.000 1.048 177 K CA 1.433 57.579 56.287 -0.235 0.000 0.928 177 K CB -0.922 31.477 32.500 -0.168 0.000 0.713 177 K HN 0.383 nan 8.250 nan 0.000 0.442 178 A N 0.958 123.739 122.820 -0.066 0.000 1.902 178 A HA -0.122 4.197 4.320 -0.003 0.000 0.217 178 A C 2.247 179.887 177.584 0.094 0.000 1.181 178 A CA 1.615 53.660 52.037 0.014 0.000 0.623 178 A CB -0.758 18.244 19.000 0.002 0.000 0.818 178 A HN 0.442 nan 8.150 nan 0.000 0.443 179 L N -0.776 120.503 121.223 0.093 0.000 2.027 179 L HA -0.103 4.235 4.340 -0.003 0.000 0.206 179 L C 2.806 179.794 176.870 0.198 0.000 1.074 179 L CA 1.522 56.489 54.840 0.211 0.000 0.745 179 L CB -0.350 41.884 42.059 0.292 0.000 0.898 179 L HN 0.374 nan 8.230 nan 0.000 0.433 180 A N -0.552 122.294 122.820 0.044 0.000 1.902 180 A HA -0.240 4.078 4.320 -0.003 0.000 0.217 180 A C 1.901 179.583 177.584 0.163 0.000 1.181 180 A CA 1.920 53.920 52.037 -0.063 0.000 0.623 180 A CB -0.704 17.999 19.000 -0.494 0.000 0.818 180 A HN 0.495 nan 8.150 nan 0.000 0.443 181 D N -1.139 119.318 120.400 0.096 0.000 2.117 181 D HA -0.133 4.505 4.640 -0.003 0.000 0.197 181 D C 1.606 177.993 176.300 0.145 0.000 0.987 181 D CA 1.242 55.307 54.000 0.108 0.000 0.829 181 D CB -0.409 40.434 40.800 0.071 0.000 0.961 181 D HN 0.469 nan 8.370 nan 0.000 0.460 182 F N 1.206 121.201 119.950 0.074 0.000 2.102 182 F HA -0.107 4.418 4.527 -0.003 0.000 0.298 182 F C 2.190 178.042 175.800 0.086 0.000 1.105 182 F CA 1.160 59.207 58.000 0.078 0.000 1.239 182 F CB -0.198 38.872 39.000 0.116 0.000 0.991 182 F HN -0.120 nan 8.300 nan 0.000 0.474 183 I N 0.070 120.747 120.570 0.178 0.000 2.226 183 I HA -0.279 3.889 4.170 -0.003 0.000 0.245 183 I C 2.502 178.631 176.117 0.020 0.000 1.100 183 I CA 1.219 62.567 61.300 0.080 0.000 1.374 183 I CB -0.523 37.586 38.000 0.181 0.000 1.057 183 I HN 0.118 nan 8.210 nan 0.000 0.413 184 R N 0.739 121.310 120.500 0.118 0.000 2.105 184 R HA -0.153 4.185 4.340 -0.003 0.000 0.239 184 R C 1.807 178.086 176.300 -0.034 0.000 1.135 184 R CA 1.407 57.543 56.100 0.059 0.000 0.967 184 R CB -0.380 29.997 30.300 0.129 0.000 0.861 184 R HN 0.396 nan 8.270 nan 0.000 0.442 185 N N 0.443 119.087 118.700 -0.093 0.000 2.512 185 N HA -0.035 4.703 4.740 -0.003 0.000 0.183 185 N C -0.328 175.070 175.510 -0.186 0.000 1.073 185 N CA 0.687 53.656 53.050 -0.134 0.000 0.911 185 N CB 0.117 38.511 38.487 -0.154 0.000 0.964 185 N HN 0.175 nan 8.380 nan 0.000 0.447 186 N N -0.008 118.554 118.700 -0.231 0.000 2.623 186 N HA 0.112 4.850 4.740 -0.003 0.000 0.256 186 N C -0.076 175.413 175.510 -0.036 0.000 1.045 186 N CA -0.051 52.897 53.050 -0.170 0.000 0.863 186 N CB 1.654 39.935 38.487 -0.344 0.000 1.182 186 N HN -0.190 nan 8.380 nan 0.000 0.523 187 S N 0.346 116.043 115.700 -0.004 0.000 2.359 187 S HA -0.292 4.176 4.470 -0.003 0.000 0.245 187 S C 1.603 176.223 174.600 0.033 0.000 1.357 187 S CA 2.415 60.619 58.200 0.007 0.000 1.710 187 S CB -0.496 62.707 63.200 0.005 0.000 2.352 187 S HN 0.633 nan 8.310 nan 0.000 0.703 188 S N 0.208 115.947 115.700 0.065 0.000 2.475 188 S HA 0.334 4.802 4.470 -0.003 0.000 0.224 188 S C 0.689 175.351 174.600 0.104 0.000 1.042 188 S CA 0.056 58.310 58.200 0.091 0.000 0.935 188 S CB 0.115 63.405 63.200 0.150 0.000 0.801 188 S HN 0.508 nan 8.310 nan 0.000 0.509 189 I N 2.882 123.540 120.570 0.147 0.000 2.379 189 I HA 0.127 4.296 4.170 -0.003 0.000 0.290 189 I C 0.887 177.089 176.117 0.142 0.000 1.063 189 I CA -0.156 61.259 61.300 0.191 0.000 1.351 189 I CB 0.832 39.001 38.000 0.281 0.000 1.410 189 I HN -0.027 nan 8.210 nan 0.000 0.505 190 K N 4.983 125.471 120.400 0.147 0.000 2.367 190 K HA 0.424 4.743 4.320 -0.003 0.000 0.195 190 K C 0.118 176.884 176.600 0.276 0.000 1.060 190 K CA 0.184 56.574 56.287 0.172 0.000 1.022 190 K CB 0.957 33.539 32.500 0.137 0.000 0.894 190 K HN 0.649 nan 8.250 nan 0.000 0.540 191 A N 0.507 123.494 122.820 0.279 0.000 2.572 191 A HA 0.591 4.909 4.320 -0.003 0.000 0.295 191 A C -2.059 175.773 177.584 0.413 0.000 1.072 191 A CA -0.658 51.595 52.037 0.360 0.000 0.691 191 A CB 1.198 20.404 19.000 0.344 0.000 1.291 191 A HN 0.134 nan 8.150 nan 0.000 0.404 192 Y N 1.762 122.242 120.300 0.299 0.000 2.331 192 Y HA 0.713 5.261 4.550 -0.003 0.000 0.334 192 Y C -1.519 174.600 175.900 0.366 0.000 0.960 192 Y CA -0.892 57.411 58.100 0.338 0.000 1.130 192 Y CB 1.390 39.987 38.460 0.228 0.000 1.164 192 Y HN 0.596 nan 8.280 nan 0.000 0.458 193 L N 6.263 127.353 121.223 -0.222 0.000 2.376 193 L HA 0.522 4.860 4.340 -0.003 0.000 0.275 193 L C -0.424 176.269 176.870 -0.295 0.000 0.987 193 L CA -0.798 54.004 54.840 -0.064 0.000 0.828 193 L CB 2.153 44.247 42.059 0.059 0.000 1.249 193 L HN 0.630 nan 8.230 nan 0.000 0.409 194 T N 4.343 118.825 114.554 -0.119 0.000 2.812 194 T HA 0.585 4.934 4.350 -0.003 0.000 0.282 194 T C -0.499 174.327 174.700 0.210 0.000 0.990 194 T CA -0.465 61.618 62.100 -0.027 0.000 0.960 194 T CB 0.616 69.462 68.868 -0.036 0.000 0.948 194 T HN 0.242 nan 8.240 nan 0.000 0.438 195 I N 6.291 126.954 120.570 0.155 0.000 2.315 195 I HA 0.430 4.598 4.170 -0.003 0.000 0.291 195 I C 0.661 176.875 176.117 0.160 0.000 1.006 195 I CA -0.481 60.930 61.300 0.186 0.000 1.265 195 I CB 0.702 38.765 38.000 0.105 0.000 1.387 195 I HN 0.705 nan 8.210 nan 0.000 0.475 196 H N 3.346 122.518 119.070 0.170 0.000 2.906 196 H HA 0.696 5.251 4.556 -0.003 0.000 0.337 196 H C -0.398 175.076 175.328 0.243 0.000 1.257 196 H CA -0.625 55.551 56.048 0.213 0.000 1.192 196 H CB 2.650 32.524 29.762 0.187 0.000 1.912 196 H HN 0.631 nan 8.280 nan 0.000 0.573 197 S N -0.045 115.920 115.700 0.441 0.000 2.638 197 S HA 0.505 4.974 4.470 -0.003 0.000 0.274 197 S C -1.439 173.395 174.600 0.389 0.000 1.157 197 S CA -0.891 57.538 58.200 0.381 0.000 0.826 197 S CB 1.759 65.211 63.200 0.420 0.000 1.139 197 S HN 0.612 nan 8.310 nan 0.000 0.474 198 Y N -1.444 118.937 120.300 0.135 0.000 2.650 198 Y HA 0.931 5.479 4.550 -0.003 0.000 0.331 198 Y C 0.831 176.699 175.900 -0.053 0.000 1.082 198 Y CA -0.811 57.294 58.100 0.009 0.000 1.171 198 Y CB 1.354 39.752 38.460 -0.102 0.000 1.326 198 Y HN 0.743 nan 8.280 nan 0.000 0.513 199 S N -1.737 113.968 115.700 0.007 0.000 4.058 199 S HA -0.110 4.358 4.470 -0.003 0.000 0.080 199 S C -0.610 173.852 174.600 -0.231 0.000 0.810 199 S CA 0.090 58.224 58.200 -0.110 0.000 1.288 199 S CB -0.817 62.251 63.200 -0.220 0.000 0.718 199 S HN 0.793 nan 8.310 nan 0.000 0.739 200 Q N 0.324 119.881 119.800 -0.405 0.000 2.455 200 Q HA -0.134 4.205 4.340 -0.003 0.000 0.343 200 Q C -0.762 174.629 176.000 -1.014 0.000 1.458 200 Q CA 1.083 56.207 55.803 -1.131 0.000 0.923 200 Q CB -1.157 27.109 28.738 -0.787 0.000 1.149 200 Q HN 0.615 nan 8.270 nan 0.000 0.357 201 M N 0.911 120.148 119.600 -0.605 0.000 2.531 201 M HA 0.604 5.082 4.480 -0.003 0.000 0.286 201 M C -0.680 175.615 176.300 -0.008 0.000 1.232 201 M CA -0.757 54.435 55.300 -0.180 0.000 0.877 201 M CB 2.187 34.685 32.600 -0.170 0.000 1.726 201 M HN 0.167 nan 8.290 nan 0.000 0.463 202 I N 3.199 123.771 120.570 0.003 0.000 2.355 202 I HA 0.427 4.595 4.170 -0.003 0.000 0.288 202 I C -1.306 174.793 176.117 -0.030 0.000 0.999 202 I CA -0.660 60.508 61.300 -0.219 0.000 1.163 202 I CB 1.193 38.927 38.000 -0.443 0.000 1.316 202 I HN 0.443 nan 8.210 nan 0.000 0.454 203 L N 7.542 128.741 121.223 -0.041 0.000 2.334 203 L HA 0.564 4.903 4.340 -0.003 0.000 0.273 203 L C -0.562 176.360 176.870 0.087 0.000 1.013 203 L CA -0.594 54.204 54.840 -0.071 0.000 0.816 203 L CB 1.149 43.098 42.059 -0.183 0.000 1.278 203 L HN 0.438 nan 8.230 nan 0.000 0.431 204 Y N 0.011 120.290 120.300 -0.034 0.000 2.634 204 Y HA 0.849 5.397 4.550 -0.003 0.000 0.340 204 Y C -2.858 172.862 175.900 -0.300 0.000 1.058 204 Y CA -3.581 54.402 58.100 -0.196 0.000 1.081 204 Y CB 0.281 38.581 38.460 -0.266 0.000 1.295 204 Y HN 0.303 nan 8.280 nan 0.000 0.487 205 P HA 0.068 nan 4.420 nan 0.000 0.268 205 P C -1.427 175.598 177.300 -0.459 0.000 1.208 205 P CA 0.492 63.236 63.100 -0.593 0.000 0.777 205 P CB 0.271 31.212 31.700 -1.266 0.000 0.875 206 Y N -0.417 119.696 120.300 -0.312 0.000 2.528 206 Y HA 0.322 4.870 4.550 -0.003 0.000 0.335 206 Y C 1.602 177.294 175.900 -0.348 0.000 1.093 206 Y CA 0.224 58.098 58.100 -0.375 0.000 1.134 206 Y CB 1.734 39.871 38.460 -0.538 0.000 1.253 206 Y HN 0.246 nan 8.280 nan 0.000 0.478 207 S N -0.196 115.444 115.700 -0.099 0.000 2.539 207 S HA -0.064 4.405 4.470 -0.003 0.000 0.226 207 S C 1.179 175.731 174.600 -0.079 0.000 1.054 207 S CA -0.056 58.072 58.200 -0.121 0.000 0.910 207 S CB -0.045 63.111 63.200 -0.074 0.000 0.818 207 S HN 0.767 nan 8.310 nan 0.000 0.490 208 Y N 1.525 121.827 120.300 0.003 0.000 2.529 208 Y HA 0.451 4.999 4.550 -0.003 0.000 0.290 208 Y C 0.252 176.093 175.900 -0.098 0.000 1.177 208 Y CA -0.135 57.948 58.100 -0.027 0.000 1.305 208 Y CB -0.026 38.458 38.460 0.040 0.000 1.047 208 Y HN 0.033 nan 8.280 nan 0.000 0.522 209 D N -1.596 118.590 120.400 -0.357 0.000 2.622 209 D HA 0.075 4.713 4.640 -0.003 0.000 0.255 209 D C -0.834 175.264 176.300 -0.337 0.000 1.246 209 D CA -0.693 53.124 54.000 -0.305 0.000 0.795 209 D CB 0.733 41.338 40.800 -0.324 0.000 1.369 209 D HN -0.001 nan 8.370 nan 0.000 0.425 210 Y N 0.799 121.033 120.300 -0.110 0.000 2.546 210 Y HA 0.009 4.558 4.550 -0.003 0.000 0.287 210 Y C 1.312 177.164 175.900 -0.079 0.000 1.158 210 Y CA 0.166 58.218 58.100 -0.080 0.000 1.307 210 Y CB 0.227 38.656 38.460 -0.053 0.000 1.036 210 Y HN 0.147 nan 8.280 nan 0.000 0.532 211 K N 0.910 121.302 120.400 -0.014 0.000 2.397 211 K HA 0.189 4.507 4.320 -0.003 0.000 0.265 211 K C -0.718 175.919 176.600 0.061 0.000 0.982 211 K CA -0.006 56.263 56.287 -0.031 0.000 0.931 211 K CB 0.638 33.041 32.500 -0.162 0.000 0.943 211 K HN 0.120 nan 8.250 nan 0.000 0.501 212 L N 1.761 123.047 121.223 0.106 0.000 2.334 212 L HA 0.452 4.790 4.340 -0.003 0.000 0.273 212 L C -2.017 174.966 176.870 0.189 0.000 1.013 212 L CA -2.745 52.183 54.840 0.147 0.000 0.816 212 L CB 1.720 43.833 42.059 0.090 0.000 1.278 212 L HN 0.717 nan 8.230 nan 0.000 0.431 213 P HA 0.042 nan 4.420 nan 0.000 0.271 213 P C -0.224 177.107 177.300 0.051 0.000 1.218 213 P CA -0.345 62.720 63.100 -0.059 0.000 0.780 213 P CB 0.778 32.081 31.700 -0.663 0.000 0.901 214 E N 2.215 122.500 120.200 0.142 0.000 2.160 214 E HA -0.260 4.088 4.350 -0.003 0.000 0.195 214 E C 0.798 177.427 176.600 0.048 0.000 0.991 214 E CA 1.851 58.307 56.400 0.094 0.000 0.810 214 E CB -1.228 28.531 29.700 0.099 0.000 0.742 214 E HN 0.670 nan 8.360 nan 0.000 0.466 215 N N -0.034 118.686 118.700 0.033 0.000 2.378 215 N HA 0.049 4.788 4.740 -0.003 0.000 0.243 215 N C 0.866 176.321 175.510 -0.092 0.000 1.137 215 N CA 0.081 53.117 53.050 -0.023 0.000 0.862 215 N CB 0.100 38.559 38.487 -0.047 0.000 1.116 215 N HN 0.079 nan 8.380 nan 0.000 0.499 216 N N 1.684 120.343 118.700 -0.068 0.000 2.061 216 N HA -0.260 4.478 4.740 -0.003 0.000 0.193 216 N C 1.793 177.243 175.510 -0.099 0.000 1.030 216 N CA 1.948 54.950 53.050 -0.080 0.000 0.856 216 N CB -0.214 38.295 38.487 0.037 0.000 1.023 216 N HN 0.462 nan 8.380 nan 0.000 0.424 217 A N 0.248 123.048 122.820 -0.033 0.000 1.902 217 A HA -0.172 4.146 4.320 -0.003 0.000 0.217 217 A C 2.178 179.735 177.584 -0.046 0.000 1.181 217 A CA 1.719 53.749 52.037 -0.012 0.000 0.623 217 A CB -0.899 18.112 19.000 0.018 0.000 0.818 217 A HN 0.631 nan 8.150 nan 0.000 0.443 218 E N -0.096 120.073 120.200 -0.051 0.000 2.051 218 E HA -0.163 4.186 4.350 -0.003 0.000 0.192 218 E C 1.946 178.464 176.600 -0.137 0.000 0.991 218 E CA 1.146 57.521 56.400 -0.042 0.000 0.799 218 E CB -0.211 29.505 29.700 0.027 0.000 0.748 218 E HN 0.632 nan 8.360 nan 0.000 0.449 219 L N 1.131 122.198 121.223 -0.260 0.000 2.083 219 L HA -0.185 4.153 4.340 -0.003 0.000 0.209 219 L C 2.708 179.289 176.870 -0.482 0.000 1.083 219 L CA 1.016 55.590 54.840 -0.443 0.000 0.752 219 L CB -0.664 40.821 42.059 -0.957 0.000 0.899 219 L HN 0.300 nan 8.230 nan 0.000 0.433 220 N N 0.379 118.838 118.700 -0.401 0.000 2.120 220 N HA -0.194 4.545 4.740 -0.003 0.000 0.188 220 N C 1.561 177.032 175.510 -0.066 0.000 1.024 220 N CA 1.334 54.368 53.050 -0.026 0.000 0.852 220 N CB 0.006 38.586 38.487 0.155 0.000 1.003 220 N HN 0.352 nan 8.380 nan 0.000 0.424 221 N N 1.249 119.893 118.700 -0.094 0.000 2.188 221 N HA -0.133 4.605 4.740 -0.003 0.000 0.184 221 N C 1.748 177.135 175.510 -0.206 0.000 1.018 221 N CA 0.431 53.415 53.050 -0.109 0.000 0.858 221 N CB -0.490 37.968 38.487 -0.049 0.000 0.989 221 N HN 0.260 nan 8.380 nan 0.000 0.426 222 L N 1.133 122.206 121.223 -0.250 0.000 2.027 222 L HA 0.042 4.380 4.340 -0.003 0.000 0.206 222 L C 2.076 178.735 176.870 -0.352 0.000 1.074 222 L CA 1.511 56.159 54.840 -0.319 0.000 0.745 222 L CB -1.019 40.835 42.059 -0.342 0.000 0.898 222 L HN 0.104 nan 8.230 nan 0.000 0.433 223 A N -0.532 122.076 122.820 -0.354 0.000 1.898 223 A HA -0.252 4.066 4.320 -0.003 0.000 0.216 223 A C 2.443 179.549 177.584 -0.797 0.000 1.181 223 A CA 1.859 53.596 52.037 -0.500 0.000 0.620 223 A CB -0.630 18.262 19.000 -0.179 0.000 0.819 223 A HN 0.516 nan 8.150 nan 0.000 0.442 224 K N -0.213 119.605 120.400 -0.970 0.000 2.063 224 K HA -0.120 4.199 4.320 -0.003 0.000 0.208 224 K C 2.072 178.341 176.600 -0.551 0.000 1.048 224 K CA 1.389 57.083 56.287 -0.988 0.000 0.928 224 K CB -0.327 31.867 32.500 -0.510 0.000 0.713 224 K HN 0.361 nan 8.250 nan 0.000 0.442 225 A N 0.798 123.324 122.820 -0.490 0.000 1.929 225 A HA 0.006 4.324 4.320 -0.003 0.000 0.216 225 A C 2.305 179.398 177.584 -0.819 0.000 1.176 225 A CA 1.528 53.214 52.037 -0.586 0.000 0.628 225 A CB -0.699 17.964 19.000 -0.562 0.000 0.816 225 A HN 0.474 nan 8.150 nan 0.000 0.444 226 A N 0.090 122.479 122.820 -0.718 0.000 1.902 226 A HA -0.019 4.299 4.320 -0.003 0.000 0.217 226 A C 2.319 179.657 177.584 -0.411 0.000 1.181 226 A CA 2.193 53.907 52.037 -0.538 0.000 0.623 226 A CB -1.198 17.590 19.000 -0.354 0.000 0.818 226 A HN 1.148 nan 8.150 nan 0.000 0.443 227 V N -1.638 118.037 119.914 -0.398 0.000 2.548 227 V HA -0.161 3.957 4.120 -0.003 0.000 0.249 227 V C 2.178 178.139 176.094 -0.221 0.000 1.055 227 V CA 2.345 64.473 62.300 -0.286 0.000 1.065 227 V CB -0.874 30.872 31.823 -0.129 0.000 0.681 227 V HN 0.555 nan 8.190 nan 0.000 0.462 228 K N 0.679 120.933 120.400 -0.244 0.000 2.057 228 K HA -0.282 4.036 4.320 -0.003 0.000 0.207 228 K C 2.273 178.763 176.600 -0.182 0.000 1.049 228 K CA 2.132 58.312 56.287 -0.179 0.000 0.931 228 K CB -0.204 32.183 32.500 -0.188 0.000 0.714 228 K HN 0.582 nan 8.250 nan 0.000 0.440 229 E N 1.157 121.203 120.200 -0.258 0.000 2.077 229 E HA -0.195 4.154 4.350 -0.003 0.000 0.193 229 E C 1.982 178.493 176.600 -0.149 0.000 0.989 229 E CA 1.216 57.500 56.400 -0.193 0.000 0.800 229 E CB -0.319 29.244 29.700 -0.228 0.000 0.746 229 E HN 0.405 nan 8.360 nan 0.000 0.452 230 L N -0.273 120.837 121.223 -0.188 0.000 2.046 230 L HA -0.122 4.216 4.340 -0.003 0.000 0.208 230 L C 2.226 179.018 176.870 -0.131 0.000 1.077 230 L CA 1.718 56.446 54.840 -0.187 0.000 0.747 230 L CB -0.408 41.442 42.059 -0.347 0.000 0.896 230 L HN 0.273 nan 8.230 nan 0.000 0.432 231 A N -0.782 121.974 122.820 -0.107 0.000 2.067 231 A HA -0.177 4.141 4.320 -0.003 0.000 0.219 231 A C 2.266 179.819 177.584 -0.051 0.000 1.158 231 A CA 1.649 53.661 52.037 -0.042 0.000 0.661 231 A CB -1.050 17.939 19.000 -0.018 0.000 0.801 231 A HN 0.645 nan 8.150 nan 0.000 0.452 232 T N -2.401 112.103 114.554 -0.082 0.000 2.929 232 T HA -0.099 4.249 4.350 -0.003 0.000 0.271 232 T C 1.620 176.243 174.700 -0.128 0.000 1.085 232 T CA 1.470 63.520 62.100 -0.083 0.000 1.125 232 T CB -0.255 68.567 68.868 -0.078 0.000 0.874 232 T HN 0.171 nan 8.240 nan 0.000 0.494 233 L N -0.670 120.427 121.223 -0.209 0.000 2.130 233 L HA 0.308 4.646 4.340 -0.003 0.000 0.200 233 L C 1.232 177.763 176.870 -0.565 0.000 1.075 233 L CA 1.390 55.949 54.840 -0.468 0.000 0.768 233 L CB -0.214 41.454 42.059 -0.652 0.000 0.933 233 L HN 0.293 nan 8.230 nan 0.000 0.451 234 Y N -1.404 118.903 120.300 0.011 0.000 2.610 234 Y HA 0.509 5.057 4.550 -0.003 0.000 0.254 234 Y C 1.460 177.374 175.900 0.023 0.000 1.110 234 Y CA -0.221 57.890 58.100 0.018 0.000 1.238 234 Y CB 0.269 38.740 38.460 0.019 0.000 1.322 234 Y HN 0.124 nan 8.280 nan 0.000 0.547 235 G N 0.514 109.385 108.800 0.118 0.000 2.141 235 G HA2 -0.274 3.684 3.960 -0.003 0.000 0.242 235 G HA3 -0.274 3.684 3.960 -0.003 0.000 0.242 235 G C 0.174 175.139 174.900 0.108 0.000 0.982 235 G CA 0.288 45.442 45.100 0.090 0.000 0.662 235 G HN 0.218 nan 8.290 nan 0.000 0.527 236 T N 0.760 115.400 114.554 0.143 0.000 2.853 236 T HA 0.413 4.761 4.350 -0.003 0.000 0.298 236 T C 0.434 175.252 174.700 0.196 0.000 0.978 236 T CA 0.658 62.864 62.100 0.177 0.000 1.152 236 T CB 1.355 70.364 68.868 0.234 0.000 0.914 236 T HN 0.464 nan 8.240 nan 0.000 0.539 237 K N 3.303 123.820 120.400 0.195 0.000 2.253 237 K HA 0.352 4.670 4.320 -0.003 0.000 0.277 237 K C -1.586 175.177 176.600 0.272 0.000 1.053 237 K CA -0.445 55.954 56.287 0.187 0.000 0.892 237 K CB 0.210 32.770 32.500 0.100 0.000 1.102 237 K HN 0.409 nan 8.250 nan 0.000 0.469 238 Y N 1.505 121.824 120.300 0.032 0.000 2.420 238 Y HA 0.391 4.940 4.550 -0.003 0.000 0.334 238 Y C 0.656 176.593 175.900 0.062 0.000 1.094 238 Y CA -0.657 57.463 58.100 0.033 0.000 1.126 238 Y CB 1.851 40.320 38.460 0.016 0.000 1.217 238 Y HN 0.736 nan 8.280 nan 0.000 0.462 239 T N -0.027 114.597 114.554 0.117 0.000 2.937 239 T HA 0.797 5.145 4.350 -0.003 0.000 0.283 239 T C -1.230 173.543 174.700 0.121 0.000 1.012 239 T CA -0.614 61.520 62.100 0.055 0.000 0.997 239 T CB 1.784 70.597 68.868 -0.091 0.000 1.136 239 T HN 0.574 nan 8.240 nan 0.000 0.551 240 Y N -2.593 117.688 120.300 -0.032 0.000 2.656 240 Y HA 0.787 5.335 4.550 -0.003 0.000 0.334 240 Y C -0.279 175.592 175.900 -0.048 0.000 1.179 240 Y CA -0.727 57.353 58.100 -0.033 0.000 1.050 240 Y CB 0.973 39.442 38.460 0.015 0.000 1.308 240 Y HN 1.288 nan 8.280 nan 0.000 0.456 241 G N 0.080 108.893 108.800 0.022 0.000 2.362 241 G HA2 0.359 4.317 3.960 -0.003 0.000 0.288 241 G HA3 0.359 4.317 3.960 -0.003 0.000 0.288 241 G C -3.593 170.774 174.900 -0.888 0.000 1.305 241 G CA -1.137 43.796 45.100 -0.279 0.000 0.910 241 G HN 0.515 nan 8.290 nan 0.000 0.518 242 P HA 0.259 nan 4.420 nan 0.000 0.271 242 P C 1.229 178.248 177.300 -0.469 0.000 1.216 242 P CA 0.698 63.317 63.100 -0.801 0.000 0.776 242 P CB 0.942 32.399 31.700 -0.405 0.000 0.881 243 G N 2.675 111.234 108.800 -0.402 0.000 2.446 243 G HA2 -0.323 3.635 3.960 -0.003 0.000 0.217 243 G HA3 -0.323 3.635 3.960 -0.003 0.000 0.217 243 G C 1.538 176.272 174.900 -0.275 0.000 1.168 243 G CA 1.000 45.911 45.100 -0.314 0.000 0.771 243 G HN 0.549 nan 8.290 nan 0.000 0.551 244 A N 0.439 123.106 122.820 -0.255 0.000 1.917 244 A HA -0.078 4.240 4.320 -0.003 0.000 0.219 244 A C 2.593 180.088 177.584 -0.148 0.000 1.182 244 A CA 3.056 54.929 52.037 -0.273 0.000 0.633 244 A CB -0.927 17.789 19.000 -0.473 0.000 0.819 244 A HN 0.649 nan 8.150 nan 0.000 0.448 245 T N -5.341 109.159 114.554 -0.089 0.000 3.037 245 T HA 0.071 4.419 4.350 -0.003 0.000 0.251 245 T C 1.512 176.166 174.700 -0.076 0.000 1.079 245 T CA 1.287 63.388 62.100 0.002 0.000 1.067 245 T CB -0.058 68.834 68.868 0.040 0.000 0.948 245 T HN 0.251 nan 8.240 nan 0.000 0.496 246 T N 1.015 115.474 114.554 -0.157 0.000 3.009 246 T HA 0.410 4.758 4.350 -0.003 0.000 0.258 246 T C 1.491 176.083 174.700 -0.180 0.000 1.063 246 T CA 0.584 62.575 62.100 -0.181 0.000 1.139 246 T CB 0.067 68.794 68.868 -0.235 0.000 0.890 246 T HN 0.435 nan 8.240 nan 0.000 0.471 247 I N -1.013 119.419 120.570 -0.229 0.000 3.685 247 I HA 0.301 4.469 4.170 -0.003 0.000 0.258 247 I C -1.339 174.673 176.117 -0.175 0.000 1.135 247 I CA -0.410 60.716 61.300 -0.289 0.000 1.436 247 I CB 1.350 39.028 38.000 -0.536 0.000 1.670 247 I HN 0.251 nan 8.210 nan 0.000 0.424 248 Y N -1.096 119.146 120.300 -0.096 0.000 2.717 248 Y HA 0.554 5.102 4.550 -0.003 0.000 0.345 248 Y C -3.199 172.630 175.900 -0.119 0.000 1.187 248 Y CA -2.769 55.281 58.100 -0.084 0.000 1.128 248 Y CB -0.721 37.701 38.460 -0.064 0.000 1.360 248 Y HN -0.147 nan 8.280 nan 0.000 0.467 249 P HA 0.534 nan 4.420 nan 0.000 0.268 249 P C -0.962 176.407 177.300 0.114 0.000 1.205 249 P CA 0.476 63.550 63.100 -0.043 0.000 0.771 249 P CB 0.954 32.559 31.700 -0.159 0.000 0.858 250 A N 1.938 124.803 122.820 0.075 0.000 2.518 250 A HA 0.634 4.952 4.320 -0.003 0.000 0.295 250 A C -0.785 176.872 177.584 0.122 0.000 1.052 250 A CA -0.449 51.660 52.037 0.119 0.000 0.824 250 A CB 0.747 19.880 19.000 0.222 0.000 1.325 250 A HN 0.513 nan 8.150 nan 0.000 0.394 251 A N 0.790 123.670 122.820 0.100 0.000 2.271 251 A HA 0.788 5.107 4.320 -0.003 0.000 0.288 251 A C 1.422 179.089 177.584 0.137 0.000 1.094 251 A CA 0.369 52.487 52.037 0.136 0.000 0.828 251 A CB 0.189 19.208 19.000 0.031 0.000 1.091 251 A HN 2.869 nan 8.150 nan 0.000 0.493 252 G N -0.599 108.316 108.800 0.191 0.000 2.136 252 G HA2 0.060 4.019 3.960 -0.003 0.000 0.242 252 G HA3 0.060 4.019 3.960 -0.003 0.000 0.242 252 G C 0.715 175.826 174.900 0.351 0.000 0.989 252 G CA 0.553 45.830 45.100 0.294 0.000 0.682 252 G HN 1.814 nan 8.290 nan 0.000 0.522 253 G N -0.168 108.790 108.800 0.263 0.000 2.444 253 G HA2 0.595 4.553 3.960 -0.003 0.000 0.268 253 G HA3 0.595 4.553 3.960 -0.003 0.000 0.268 253 G C 1.185 176.096 174.900 0.020 0.000 1.203 253 G CA 0.860 46.051 45.100 0.151 0.000 0.835 253 G HN 1.214 nan 8.290 nan 0.000 0.543 254 S N 0.568 116.077 115.700 -0.319 0.000 2.406 254 S HA -0.151 4.317 4.470 -0.003 0.000 0.228 254 S C 1.743 176.180 174.600 -0.271 0.000 1.020 254 S CA 1.573 59.351 58.200 -0.703 0.000 0.965 254 S CB -0.185 62.452 63.200 -0.939 0.000 0.798 254 S HN 0.684 nan 8.310 nan 0.000 0.488 255 D N 2.057 122.434 120.400 -0.038 0.000 2.117 255 D HA -0.153 4.485 4.640 -0.003 0.000 0.197 255 D C 1.211 177.541 176.300 0.051 0.000 0.987 255 D CA 1.422 55.479 54.000 0.095 0.000 0.829 255 D CB -0.903 39.975 40.800 0.130 0.000 0.961 255 D HN 0.269 nan 8.370 nan 0.000 0.460 256 D N -0.302 120.162 120.400 0.108 0.000 2.117 256 D HA -0.106 4.533 4.640 -0.003 0.000 0.197 256 D C 1.679 178.179 176.300 0.332 0.000 0.987 256 D CA 0.734 54.879 54.000 0.242 0.000 0.829 256 D CB -0.682 40.419 40.800 0.500 0.000 0.961 256 D HN 0.403 nan 8.370 nan 0.000 0.460 257 W N 1.994 123.347 121.300 0.088 0.000 2.355 257 W HA -0.133 4.526 4.660 -0.003 0.000 0.309 257 W C 2.358 178.864 176.519 -0.022 0.000 1.206 257 W CA 2.382 59.767 57.345 0.066 0.000 1.284 257 W CB -0.436 29.063 29.460 0.064 0.000 1.145 257 W HN -0.045 nan 8.180 nan 0.000 0.502 258 A N -0.504 122.217 122.820 -0.166 0.000 1.908 258 A HA -0.284 4.034 4.320 -0.003 0.000 0.218 258 A C 1.927 179.309 177.584 -0.336 0.000 1.181 258 A CA 1.837 53.589 52.037 -0.475 0.000 0.627 258 A CB -1.690 16.978 19.000 -0.554 0.000 0.818 258 A HN 0.610 nan 8.150 nan 0.000 0.445 259 Y N 0.893 121.045 120.300 -0.247 0.000 2.181 259 Y HA -0.200 4.349 4.550 -0.003 0.000 0.288 259 Y C 1.578 177.368 175.900 -0.184 0.000 1.146 259 Y CA 2.072 60.043 58.100 -0.215 0.000 1.164 259 Y CB -0.093 38.214 38.460 -0.255 0.000 0.982 259 Y HN 0.326 nan 8.280 nan 0.000 0.515 260 D N -0.420 119.959 120.400 -0.035 0.000 2.348 260 D HA -0.118 4.520 4.640 -0.003 0.000 0.216 260 D C 1.717 177.852 176.300 -0.274 0.000 0.970 260 D CA 0.639 54.609 54.000 -0.050 0.000 0.889 260 D CB -0.073 40.814 40.800 0.146 0.000 0.912 260 D HN 0.462 nan 8.370 nan 0.000 0.524 261 Q N -0.622 118.892 119.800 -0.477 0.000 2.435 261 Q HA 0.090 4.428 4.340 -0.003 0.000 0.207 261 Q C 1.385 177.172 176.000 -0.355 0.000 0.956 261 Q CA 0.849 56.353 55.803 -0.498 0.000 0.917 261 Q CB 0.694 28.976 28.738 -0.760 0.000 0.997 261 Q HN 0.379 nan 8.270 nan 0.000 0.497 262 G N 0.606 109.171 108.800 -0.392 0.000 2.192 262 G HA2 -0.198 3.760 3.960 -0.003 0.000 0.193 262 G HA3 -0.198 3.760 3.960 -0.003 0.000 0.193 262 G C 0.131 174.824 174.900 -0.346 0.000 0.999 262 G CA -0.349 44.533 45.100 -0.363 0.000 0.659 262 G HN 0.281 nan 8.290 nan 0.000 0.503 263 I N 1.817 122.191 120.570 -0.326 0.000 2.329 263 I HA 0.173 4.342 4.170 -0.003 0.000 0.295 263 I C 1.563 177.531 176.117 -0.249 0.000 1.109 263 I CA -0.487 60.702 61.300 -0.184 0.000 1.297 263 I CB 0.975 38.939 38.000 -0.061 0.000 1.433 263 I HN -0.117 nan 8.210 nan 0.000 0.509 264 K N 4.745 124.963 120.400 -0.303 0.000 2.288 264 K HA -0.029 4.289 4.320 -0.003 0.000 0.201 264 K C -0.241 176.076 176.600 -0.471 0.000 1.048 264 K CA 1.024 57.029 56.287 -0.470 0.000 0.956 264 K CB -0.051 32.084 32.500 -0.608 0.000 0.746 264 K HN 0.416 nan 8.250 nan 0.000 0.461 265 Y N 0.117 120.432 120.300 0.025 0.000 2.491 265 Y HA 0.272 4.820 4.550 -0.003 0.000 0.334 265 Y C 0.000 175.857 175.900 -0.072 0.000 0.969 265 Y CA -0.657 57.416 58.100 -0.046 0.000 1.241 265 Y CB 1.479 40.029 38.460 0.150 0.000 1.105 265 Y HN -0.274 nan 8.280 nan 0.000 0.503 266 S N 4.550 120.085 115.700 -0.276 0.000 2.647 266 S HA 0.798 5.266 4.470 -0.003 0.000 0.300 266 S C -1.474 172.923 174.600 -0.339 0.000 1.129 266 S CA -0.429 57.737 58.200 -0.056 0.000 1.029 266 S CB 0.184 63.442 63.200 0.096 0.000 1.007 266 S HN 0.356 nan 8.310 nan 0.000 0.484 267 F N 1.709 121.814 119.950 0.258 0.000 2.578 267 F HA 0.449 4.974 4.527 -0.003 0.000 0.311 267 F C 0.371 176.274 175.800 0.171 0.000 1.094 267 F CA -0.609 57.495 58.000 0.173 0.000 0.923 267 F CB 2.448 41.554 39.000 0.176 0.000 1.230 267 F HN 0.297 nan 8.300 nan 0.000 0.450 268 T N 3.482 118.187 114.554 0.252 0.000 2.749 268 T HA 0.478 4.827 4.350 -0.003 0.000 0.287 268 T C -0.805 173.975 174.700 0.133 0.000 0.970 268 T CA -0.293 61.907 62.100 0.166 0.000 0.980 268 T CB 0.098 68.939 68.868 -0.045 0.000 0.924 268 T HN 0.146 nan 8.240 nan 0.000 0.456 269 F N 2.622 122.636 119.950 0.107 0.000 2.404 269 F HA 0.359 4.884 4.527 -0.003 0.000 0.345 269 F C 1.015 176.884 175.800 0.116 0.000 1.110 269 F CA -0.807 57.258 58.000 0.108 0.000 1.130 269 F CB 1.040 40.072 39.000 0.053 0.000 1.129 269 F HN 0.330 nan 8.300 nan 0.000 0.500 270 E N 5.135 125.457 120.200 0.202 0.000 2.114 270 E HA 0.336 4.684 4.350 -0.003 0.000 0.266 270 E C -0.200 176.466 176.600 0.110 0.000 0.896 270 E CA -0.264 56.210 56.400 0.124 0.000 0.750 270 E CB 1.639 31.311 29.700 -0.046 0.000 1.121 270 E HN 0.528 nan 8.360 nan 0.000 0.413 271 L N 1.458 122.804 121.223 0.205 0.000 2.682 271 L HA 0.405 4.743 4.340 -0.003 0.000 0.209 271 L C 1.288 178.243 176.870 0.143 0.000 1.195 271 L CA -0.835 54.141 54.840 0.228 0.000 0.869 271 L CB 0.200 42.390 42.059 0.218 0.000 1.599 271 L HN 0.252 nan 8.230 nan 0.000 0.518 272 R N 0.421 121.023 120.500 0.169 0.000 2.811 272 R HA 0.001 4.339 4.340 -0.003 0.000 0.265 272 R C -0.663 175.728 176.300 0.151 0.000 1.026 272 R CA -0.166 56.010 56.100 0.128 0.000 1.142 272 R CB 0.212 30.587 30.300 0.124 0.000 1.027 272 R HN 0.630 nan 8.270 nan 0.000 0.465 273 D N 0.625 121.074 120.400 0.083 0.000 2.482 273 D HA 0.123 4.762 4.640 -0.003 0.000 0.223 273 D C 0.233 176.576 176.300 0.072 0.000 1.262 273 D CA -0.269 53.759 54.000 0.046 0.000 1.125 273 D CB 0.320 41.135 40.800 0.025 0.000 1.196 273 D HN 0.145 nan 8.370 nan 0.000 0.594 274 K N -1.281 119.126 120.400 0.012 0.000 2.387 274 K HA 0.383 4.701 4.320 -0.003 0.000 0.203 274 K C 0.519 177.129 176.600 0.017 0.000 1.030 274 K CA 0.389 56.712 56.287 0.060 0.000 1.099 274 K CB 1.554 34.057 32.500 0.004 0.000 0.863 274 K HN 0.736 nan 8.250 nan 0.000 0.529 275 G N 1.548 110.206 108.800 -0.236 0.000 2.318 275 G HA2 -0.230 3.728 3.960 -0.003 0.000 0.172 275 G HA3 -0.230 3.728 3.960 -0.003 0.000 0.172 275 G C 0.988 175.674 174.900 -0.356 0.000 1.002 275 G CA 0.129 44.989 45.100 -0.400 0.000 0.697 275 G HN 0.265 nan 8.290 nan 0.000 0.483 276 R N -0.561 119.764 120.500 -0.292 0.000 2.091 276 R HA 0.016 4.354 4.340 -0.003 0.000 0.238 276 R C 1.875 177.838 176.300 -0.563 0.000 1.136 276 R CA 2.183 58.050 56.100 -0.387 0.000 0.959 276 R CB -0.180 29.902 30.300 -0.364 0.000 0.856 276 R HN 0.527 nan 8.270 nan 0.000 0.437 277 Y N -1.248 118.898 120.300 -0.258 0.000 2.483 277 Y HA 0.279 4.827 4.550 -0.003 0.000 0.258 277 Y C 1.469 177.127 175.900 -0.404 0.000 1.083 277 Y CA 0.148 58.100 58.100 -0.247 0.000 1.283 277 Y CB 0.894 39.260 38.460 -0.156 0.000 1.178 277 Y HN 0.398 nan 8.280 nan 0.000 0.515 278 G N 1.264 109.691 108.800 -0.620 0.000 2.591 278 G HA2 -0.397 3.561 3.960 -0.003 0.000 0.298 278 G HA3 -0.397 3.561 3.960 -0.003 0.000 0.298 278 G C 0.595 175.094 174.900 -0.668 0.000 1.195 278 G CA 0.770 45.049 45.100 -1.369 0.000 0.989 278 G HN 0.207 nan 8.290 nan 0.000 0.551 279 F N 0.615 120.500 119.950 -0.107 0.000 2.407 279 F HA 0.236 4.762 4.527 -0.003 0.000 0.299 279 F C 2.108 177.826 175.800 -0.136 0.000 1.097 279 F CA 0.674 58.680 58.000 0.010 0.000 1.422 279 F CB -0.003 39.006 39.000 0.015 0.000 1.067 279 F HN 0.137 nan 8.300 nan 0.000 0.539 280 I N 1.925 122.487 120.570 -0.012 0.000 3.184 280 I HA 0.100 4.268 4.170 -0.003 0.000 0.311 280 I C -0.033 176.067 176.117 -0.027 0.000 1.243 280 I CA -0.621 60.627 61.300 -0.088 0.000 1.393 280 I CB -1.341 36.619 38.000 -0.066 0.000 1.471 280 I HN -0.069 nan 8.210 nan 0.000 0.540 281 L N 6.323 127.553 121.223 0.012 0.000 2.462 281 L HA 0.278 4.616 4.340 -0.003 0.000 0.272 281 L C -1.834 175.060 176.870 0.041 0.000 1.166 281 L CA -0.907 53.945 54.840 0.020 0.000 0.880 281 L CB 0.022 42.169 42.059 0.147 0.000 1.142 281 L HN 0.117 nan 8.230 nan 0.000 0.473 282 P HA 0.010 nan 4.420 nan 0.000 0.268 282 P C 0.055 177.351 177.300 -0.007 0.000 1.205 282 P CA -0.016 62.997 63.100 -0.146 0.000 0.771 282 P CB 0.525 31.998 31.700 -0.379 0.000 0.858 283 E N 1.128 121.337 120.200 0.015 0.000 2.209 283 E HA -0.173 4.175 4.350 -0.003 0.000 0.196 283 E C 1.760 178.286 176.600 -0.123 0.000 0.993 283 E CA 1.650 57.957 56.400 -0.156 0.000 0.819 283 E CB -0.210 29.400 29.700 -0.149 0.000 0.745 283 E HN 0.559 nan 8.360 nan 0.000 0.477 284 S N 0.376 116.020 115.700 -0.093 0.000 2.474 284 S HA -0.155 4.313 4.470 -0.003 0.000 0.235 284 S C 1.673 176.214 174.600 -0.099 0.000 0.997 284 S CA 0.777 58.926 58.200 -0.085 0.000 0.949 284 S CB 0.019 63.170 63.200 -0.081 0.000 0.766 284 S HN 0.258 nan 8.310 nan 0.000 0.517 285 Q N -0.168 119.570 119.800 -0.104 0.000 2.282 285 Q HA 0.370 4.708 4.340 -0.003 0.000 0.206 285 Q C 1.597 177.540 176.000 -0.096 0.000 0.878 285 Q CA -0.094 55.648 55.803 -0.102 0.000 0.944 285 Q CB -0.043 28.648 28.738 -0.080 0.000 1.100 285 Q HN 0.582 nan 8.270 nan 0.000 0.509 286 I N 1.228 121.738 120.570 -0.100 0.000 2.163 286 I HA -0.357 3.811 4.170 -0.003 0.000 0.243 286 I C 2.740 178.701 176.117 -0.260 0.000 1.085 286 I CA 1.445 62.676 61.300 -0.115 0.000 1.347 286 I CB -0.322 37.590 38.000 -0.146 0.000 1.044 286 I HN 0.324 nan 8.210 nan 0.000 0.408 287 Q N 1.524 121.175 119.800 -0.248 0.000 2.020 287 Q HA -0.246 4.093 4.340 -0.003 0.000 0.202 287 Q C 2.285 178.047 176.000 -0.398 0.000 0.982 287 Q CA 2.377 57.930 55.803 -0.418 0.000 0.838 287 Q CB -0.158 28.570 28.738 -0.017 0.000 0.899 287 Q HN 0.526 nan 8.270 nan 0.000 0.423 288 A N 0.246 122.912 122.820 -0.256 0.000 1.898 288 A HA -0.127 4.191 4.320 -0.003 0.000 0.216 288 A C 2.312 179.847 177.584 -0.083 0.000 1.181 288 A CA 1.914 53.790 52.037 -0.269 0.000 0.620 288 A CB -0.960 17.661 19.000 -0.631 0.000 0.819 288 A HN 0.532 nan 8.150 nan 0.000 0.442 289 T N -0.658 113.826 114.554 -0.118 0.000 2.684 289 T HA -0.208 4.141 4.350 -0.003 0.000 0.267 289 T C 1.915 176.574 174.700 -0.069 0.000 1.036 289 T CA 1.740 63.822 62.100 -0.029 0.000 1.148 289 T CB -0.662 68.212 68.868 0.010 0.000 0.863 289 T HN 0.574 nan 8.240 nan 0.000 0.436 290 C N 0.809 119.960 119.300 -0.249 0.000 2.440 290 C HA 0.019 4.478 4.460 -0.003 0.000 0.278 290 C C 2.786 177.651 174.990 -0.209 0.000 1.295 290 C CA 0.344 59.195 59.018 -0.279 0.000 1.738 290 C CB -0.923 26.195 27.740 -1.037 0.000 1.987 290 C HN 0.618 nan 8.230 nan 0.000 0.492 291 E N 1.224 121.276 120.200 -0.247 0.000 2.051 291 E HA -0.213 4.136 4.350 -0.003 0.000 0.192 291 E C 2.256 178.924 176.600 0.112 0.000 0.991 291 E CA 1.751 58.194 56.400 0.072 0.000 0.799 291 E CB -0.140 29.688 29.700 0.213 0.000 0.748 291 E HN 0.812 nan 8.360 nan 0.000 0.449 292 E N -0.883 119.385 120.200 0.114 0.000 2.106 292 E HA -0.150 4.199 4.350 -0.003 0.000 0.192 292 E C 1.866 178.455 176.600 -0.019 0.000 0.984 292 E CA 1.556 57.979 56.400 0.039 0.000 0.806 292 E CB -0.318 29.440 29.700 0.097 0.000 0.750 292 E HN 0.086 nan 8.360 nan 0.000 0.458 293 T N 1.233 115.763 114.554 -0.040 0.000 2.788 293 T HA -0.092 4.256 4.350 -0.003 0.000 0.268 293 T C 1.837 176.529 174.700 -0.013 0.000 1.044 293 T CA 1.353 63.346 62.100 -0.178 0.000 1.139 293 T CB -0.095 68.446 68.868 -0.545 0.000 0.867 293 T HN 0.124 nan 8.240 nan 0.000 0.454 294 M N 0.917 120.676 119.600 0.264 0.000 2.106 294 M HA -0.028 4.451 4.480 -0.003 0.000 0.259 294 M C 2.252 178.686 176.300 0.225 0.000 1.068 294 M CA 1.411 56.940 55.300 0.381 0.000 1.100 294 M CB -1.293 31.535 32.600 0.379 0.000 1.351 294 M HN 0.297 nan 8.290 nan 0.000 0.404 295 L N -0.716 120.585 121.223 0.130 0.000 2.046 295 L HA -0.173 4.165 4.340 -0.003 0.000 0.208 295 L C 2.683 179.613 176.870 0.101 0.000 1.077 295 L CA 1.218 56.116 54.840 0.096 0.000 0.747 295 L CB -0.971 41.101 42.059 0.023 0.000 0.896 295 L HN 0.266 nan 8.230 nan 0.000 0.432 296 A N 0.103 122.949 122.820 0.043 0.000 1.929 296 A HA -0.127 4.192 4.320 -0.003 0.000 0.216 296 A C 2.171 179.831 177.584 0.126 0.000 1.176 296 A CA 1.094 53.164 52.037 0.055 0.000 0.628 296 A CB -0.372 18.653 19.000 0.041 0.000 0.816 296 A HN 0.253 nan 8.150 nan 0.000 0.444 297 I N 0.037 120.649 120.570 0.069 0.000 2.252 297 I HA -0.187 3.981 4.170 -0.003 0.000 0.245 297 I C 2.152 178.363 176.117 0.156 0.000 1.102 297 I CA 1.511 62.846 61.300 0.059 0.000 1.385 297 I CB -1.127 36.920 38.000 0.078 0.000 1.064 297 I HN 0.368 nan 8.210 nan 0.000 0.414 298 K N -0.255 120.282 120.400 0.229 0.000 2.097 298 K HA -0.203 4.115 4.320 -0.003 0.000 0.205 298 K C 2.215 178.928 176.600 0.189 0.000 1.050 298 K CA 1.137 57.598 56.287 0.289 0.000 0.938 298 K CB -0.321 32.424 32.500 0.409 0.000 0.718 298 K HN 0.206 nan 8.250 nan 0.000 0.442 299 Y N 1.503 121.848 120.300 0.074 0.000 2.145 299 Y HA -0.275 4.273 4.550 -0.003 0.000 0.286 299 Y C 2.009 177.921 175.900 0.021 0.000 1.145 299 Y CA 1.245 59.365 58.100 0.034 0.000 1.148 299 Y CB -0.174 38.274 38.460 -0.020 0.000 0.981 299 Y HN -0.253 nan 8.280 nan 0.000 0.507 300 V N -0.480 119.519 119.914 0.142 0.000 2.343 300 V HA -0.332 3.786 4.120 -0.003 0.000 0.247 300 V C 2.247 178.319 176.094 -0.037 0.000 1.051 300 V CA 2.393 64.725 62.300 0.053 0.000 1.036 300 V CB -1.127 30.738 31.823 0.070 0.000 0.654 300 V HN 0.487 nan 8.190 nan 0.000 0.451 301 T N 0.230 114.726 114.554 -0.096 0.000 2.708 301 T HA -0.222 4.126 4.350 -0.003 0.000 0.266 301 T C 1.884 176.346 174.700 -0.397 0.000 1.037 301 T CA 1.942 63.869 62.100 -0.288 0.000 1.146 301 T CB -0.456 68.109 68.868 -0.504 0.000 0.865 301 T HN 0.482 nan 8.240 nan 0.000 0.435 302 N N 0.255 118.760 118.700 -0.326 0.000 2.166 302 N HA -0.115 4.623 4.740 -0.003 0.000 0.186 302 N C 1.554 177.013 175.510 -0.086 0.000 1.019 302 N CA 1.229 54.245 53.050 -0.058 0.000 0.856 302 N CB -0.400 38.126 38.487 0.065 0.000 0.993 302 N HN 0.537 nan 8.380 nan 0.000 0.426 303 Y N 0.173 120.303 120.300 -0.283 0.000 2.163 303 Y HA -0.095 4.453 4.550 -0.003 0.000 0.288 303 Y C 2.113 177.936 175.900 -0.129 0.000 1.136 303 Y CA 1.387 59.364 58.100 -0.205 0.000 1.147 303 Y CB -0.332 37.947 38.460 -0.301 0.000 0.987 303 Y HN -0.083 nan 8.280 nan 0.000 0.509 304 V N 0.609 120.471 119.914 -0.087 0.000 2.407 304 V HA -0.333 3.786 4.120 -0.003 0.000 0.248 304 V C 2.441 178.469 176.094 -0.111 0.000 1.055 304 V CA 1.957 64.135 62.300 -0.205 0.000 1.049 304 V CB -0.758 30.959 31.823 -0.178 0.000 0.662 304 V HN 0.473 nan 8.190 nan 0.000 0.455 305 L N 0.369 121.529 121.223 -0.105 0.000 2.083 305 L HA -0.093 4.245 4.340 -0.003 0.000 0.209 305 L C 2.350 179.177 176.870 -0.071 0.000 1.083 305 L CA 1.668 56.470 54.840 -0.064 0.000 0.752 305 L CB -0.760 41.290 42.059 -0.015 0.000 0.899 305 L HN 0.500 nan 8.230 nan 0.000 0.433 306 G N -2.610 106.122 108.800 -0.113 0.000 2.848 306 G HA2 -0.098 3.860 3.960 -0.003 0.000 0.208 306 G HA3 -0.098 3.860 3.960 -0.003 0.000 0.208 306 G C 0.697 175.337 174.900 -0.433 0.000 1.152 306 G CA -0.017 44.948 45.100 -0.224 0.000 0.789 306 G HN 0.467 nan 8.290 nan 0.000 0.531 307 H N -0.164 118.764 119.070 -0.237 0.000 2.674 307 H HA 0.330 4.884 4.556 -0.003 0.000 0.235 307 H C 0.051 175.358 175.328 -0.035 0.000 1.330 307 H CA -0.361 55.593 56.048 -0.157 0.000 1.052 307 H CB 0.392 30.022 29.762 -0.219 0.000 1.954 307 H HN 0.137 nan 8.280 nan 0.000 0.566 308 L N 0.000 121.233 121.223 0.017 0.000 2.949 308 L HA 0.000 4.338 4.340 -0.003 0.000 0.249 308 L CA 0.000 54.860 54.840 0.034 0.000 0.813 308 L CB 0.000 42.062 42.059 0.005 0.000 0.961 308 L HN 0.000 nan 8.230 nan 0.000 0.502