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 1g6o_1_B DATA FIRST_RESID 6 DATA SEQUENCE LSAEDKKFLE VERALKEAAL NPLRHATEEL FGDFLKXENI TEICYNGNKV DATA SEQUENCE VWVLKNNGEW QPFDVRDRKA FSLSRLXHFA RCCASFKKKT IDNYENPILS DATA SEQUENCE SNLANGERVQ IVLSPVTVND ETISISIRIP SKTTYPHSFF EEQGFYNLLD DATA SEQUENCE NKEQAISAIK DGIAIGKNVI VCGGTGSGKT TYIKSIXEFI PKEERIISIE DATA SEQUENCE DTEEIVFKHH KNYTQLFFGG NITSADCLKS CLRXRPDRII LGELRSSEAY DATA SEQUENCE DFYNVLCSGH KGTLTTLHAG SSEEAFIRLA NXSSSNSAAR NIKFESLIEG DATA SEQUENCE FKDLIDXIVH INHHKQCDEF YIK 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 L HA 0.000 nan 4.340 nan 0.000 0.249 6 L C 0.000 176.870 176.870 0.000 0.000 1.165 6 L CA 0.000 54.835 54.840 -0.009 0.000 0.813 6 L CB 0.000 42.047 42.059 -0.020 0.000 0.961 7 S N 0.683 116.386 115.700 0.005 0.000 2.402 7 S HA -0.049 4.426 4.470 0.009 0.000 0.229 7 S C 1.961 176.575 174.600 0.022 0.000 1.021 7 S CA 1.591 59.800 58.200 0.014 0.000 0.974 7 S CB 0.136 63.342 63.200 0.011 0.000 0.800 7 S HN 0.438 nan 8.310 nan 0.000 0.484 8 A N 1.013 123.844 122.820 0.018 0.000 1.873 8 A HA -0.062 4.264 4.320 0.009 0.000 0.215 8 A C 1.919 179.524 177.584 0.035 0.000 1.186 8 A CA 1.768 53.819 52.037 0.023 0.000 0.616 8 A CB -0.678 18.332 19.000 0.017 0.000 0.823 8 A HN 0.567 nan 8.150 nan 0.000 0.442 9 E N 0.429 120.648 120.200 0.032 0.000 2.150 9 E HA -0.108 4.247 4.350 0.009 0.000 0.193 9 E C 1.398 178.047 176.600 0.082 0.000 0.985 9 E CA 1.164 57.591 56.400 0.046 0.000 0.814 9 E CB -0.154 29.556 29.700 0.017 0.000 0.752 9 E HN 0.543 nan 8.360 nan 0.000 0.466 10 D N 0.620 121.059 120.400 0.066 0.000 2.117 10 D HA -0.099 4.546 4.640 0.009 0.000 0.198 10 D C 1.571 177.962 176.300 0.150 0.000 0.982 10 D CA 0.942 55.006 54.000 0.107 0.000 0.828 10 D CB -0.068 40.767 40.800 0.058 0.000 0.967 10 D HN 0.129 nan 8.370 nan 0.000 0.464 11 K N 0.718 121.172 120.400 0.090 0.000 2.057 11 K HA -0.099 4.227 4.320 0.009 0.000 0.207 11 K C 2.011 178.652 176.600 0.068 0.000 1.049 11 K CA 0.990 57.317 56.287 0.068 0.000 0.931 11 K CB 0.018 32.543 32.500 0.042 0.000 0.714 11 K HN 0.090 nan 8.250 nan 0.000 0.440 12 K N -0.168 120.281 120.400 0.080 0.000 2.288 12 K HA -0.098 4.228 4.320 0.009 0.000 0.201 12 K C 1.822 178.475 176.600 0.087 0.000 1.048 12 K CA 0.781 57.108 56.287 0.067 0.000 0.956 12 K CB -0.077 32.463 32.500 0.067 0.000 0.746 12 K HN 0.072 nan 8.250 nan 0.000 0.461 13 F N 1.157 121.107 119.950 0.001 0.000 2.293 13 F HA 0.018 4.551 4.527 0.009 0.000 0.297 13 F C 1.369 177.171 175.800 0.002 0.000 1.089 13 F CA 0.982 58.983 58.000 0.001 0.000 1.377 13 F CB 0.173 39.173 39.000 0.000 0.000 1.051 13 F HN -0.153 nan 8.300 nan 0.000 0.511 14 L N -0.373 120.829 121.223 -0.035 0.000 2.567 14 L HA 0.060 4.406 4.340 0.009 0.000 0.225 14 L C 2.091 178.906 176.870 -0.093 0.000 1.119 14 L CA 0.319 55.099 54.840 -0.101 0.000 0.871 14 L CB -0.587 41.487 42.059 0.025 0.000 1.036 14 L HN 0.139 nan 8.230 nan 0.000 0.459 15 E N 0.835 120.994 120.200 -0.068 0.000 2.065 15 E HA -0.248 4.107 4.350 0.009 0.000 0.201 15 E C 2.111 178.674 176.600 -0.061 0.000 1.016 15 E CA 2.007 58.379 56.400 -0.047 0.000 0.818 15 E CB 0.099 29.781 29.700 -0.030 0.000 0.749 15 E HN 0.262 nan 8.360 nan 0.000 0.453 16 V N 0.457 120.315 119.914 -0.093 0.000 2.453 16 V HA -0.173 3.953 4.120 0.009 0.000 0.247 16 V C 2.260 178.308 176.094 -0.077 0.000 1.048 16 V CA 1.953 64.204 62.300 -0.082 0.000 1.049 16 V CB -0.409 31.356 31.823 -0.096 0.000 0.672 16 V HN 0.244 nan 8.190 nan 0.000 0.457 17 E N 0.388 120.526 120.200 -0.104 0.000 2.072 17 E HA -0.122 4.233 4.350 0.009 0.000 0.190 17 E C 2.387 178.962 176.600 -0.042 0.000 0.982 17 E CA 1.174 57.528 56.400 -0.078 0.000 0.803 17 E CB -0.184 29.454 29.700 -0.103 0.000 0.755 17 E HN 0.425 nan 8.360 nan 0.000 0.453 18 R N -0.192 120.285 120.500 -0.039 0.000 2.081 18 R HA -0.075 4.270 4.340 0.009 0.000 0.235 18 R C 2.302 178.598 176.300 -0.008 0.000 1.131 18 R CA 1.174 57.264 56.100 -0.016 0.000 0.960 18 R CB -0.400 29.893 30.300 -0.012 0.000 0.856 18 R HN 0.181 nan 8.270 nan 0.000 0.436 19 A N 1.181 123.992 122.820 -0.014 0.000 1.902 19 A HA -0.129 4.197 4.320 0.009 0.000 0.217 19 A C 2.157 179.741 177.584 -0.000 0.000 1.181 19 A CA 1.167 53.200 52.037 -0.007 0.000 0.623 19 A CB -0.481 18.512 19.000 -0.013 0.000 0.818 19 A HN 0.187 nan 8.150 nan 0.000 0.443 20 L N -0.956 120.264 121.223 -0.005 0.000 2.156 20 L HA -0.139 4.206 4.340 0.009 0.000 0.208 20 L C 2.427 179.310 176.870 0.022 0.000 1.095 20 L CA 1.005 55.847 54.840 0.003 0.000 0.770 20 L CB -0.312 41.741 42.059 -0.009 0.000 0.914 20 L HN 0.242 nan 8.230 nan 0.000 0.439 21 K N 0.085 120.501 120.400 0.025 0.000 2.044 21 K HA -0.151 4.175 4.320 0.009 0.000 0.204 21 K C 1.878 178.512 176.600 0.057 0.000 1.049 21 K CA 1.022 57.344 56.287 0.059 0.000 0.945 21 K CB -0.274 32.258 32.500 0.054 0.000 0.724 21 K HN 0.250 nan 8.250 nan 0.000 0.440 22 E N 0.865 121.082 120.200 0.029 0.000 2.153 22 E HA -0.126 4.230 4.350 0.009 0.000 0.194 22 E C 1.751 178.366 176.600 0.025 0.000 0.988 22 E CA 0.955 57.366 56.400 0.018 0.000 0.811 22 E CB 0.038 29.744 29.700 0.010 0.000 0.746 22 E HN 0.285 nan 8.360 nan 0.000 0.466 23 A N 0.576 123.414 122.820 0.030 0.000 1.969 23 A HA -0.012 4.314 4.320 0.009 0.000 0.218 23 A C 2.239 179.849 177.584 0.043 0.000 1.169 23 A CA 1.545 53.602 52.037 0.033 0.000 0.635 23 A CB -0.380 18.636 19.000 0.026 0.000 0.810 23 A HN 0.370 nan 8.150 nan 0.000 0.445 24 A N -1.680 121.176 122.820 0.060 0.000 2.095 24 A HA 0.358 4.683 4.320 0.009 0.000 0.212 24 A C 1.849 179.483 177.584 0.084 0.000 1.162 24 A CA 1.096 53.190 52.037 0.094 0.000 0.753 24 A CB -0.180 18.903 19.000 0.138 0.000 0.840 24 A HN 0.495 nan 8.150 nan 0.000 0.468 25 L N -0.776 120.463 121.223 0.027 0.000 2.408 25 L HA 0.241 4.586 4.340 0.009 0.000 0.215 25 L C 1.390 178.178 176.870 -0.136 0.000 1.081 25 L CA 1.035 55.796 54.840 -0.132 0.000 0.840 25 L CB -0.406 41.582 42.059 -0.119 0.000 1.002 25 L HN 0.189 nan 8.230 nan 0.000 0.468 26 N N 0.278 118.950 118.700 -0.046 0.000 2.244 26 N HA -0.055 4.690 4.740 0.009 0.000 0.183 26 N C -1.067 174.490 175.510 0.078 0.000 1.016 26 N CA 1.266 54.303 53.050 -0.021 0.000 0.866 26 N CB -1.118 37.407 38.487 0.062 0.000 0.980 26 N HN 0.285 nan 8.380 nan 0.000 0.430 27 P HA -0.081 nan 4.420 nan 0.000 0.218 27 P C 1.663 179.003 177.300 0.067 0.000 1.149 27 P CA 0.580 63.762 63.100 0.136 0.000 0.817 27 P CB 0.116 31.863 31.700 0.078 0.000 0.785 28 L N -0.139 121.045 121.223 -0.065 0.000 2.027 28 L HA -0.063 4.282 4.340 0.009 0.000 0.206 28 L C 2.403 179.225 176.870 -0.078 0.000 1.074 28 L CA 1.787 56.547 54.840 -0.134 0.000 0.745 28 L CB -0.943 40.923 42.059 -0.321 0.000 0.898 28 L HN -0.222 nan 8.230 nan 0.000 0.433 29 R N -1.523 118.886 120.500 -0.153 0.000 2.105 29 R HA -0.193 4.153 4.340 0.009 0.000 0.239 29 R C 2.170 178.370 176.300 -0.167 0.000 1.135 29 R CA 1.830 57.818 56.100 -0.188 0.000 0.967 29 R CB -0.593 29.530 30.300 -0.295 0.000 0.861 29 R HN 0.554 nan 8.270 nan 0.000 0.442 30 H N -0.276 118.804 119.070 0.017 0.000 2.307 30 H HA 0.012 4.573 4.556 0.010 0.000 0.303 30 H C 2.145 177.505 175.328 0.054 0.000 1.073 30 H CA 1.420 57.486 56.048 0.030 0.000 1.338 30 H CB -0.099 29.683 29.762 0.034 0.000 1.389 30 H HN 0.270 nan 8.280 nan 0.000 0.503 31 A N 0.150 123.110 122.820 0.233 0.000 1.908 31 A HA -0.223 4.102 4.320 0.009 0.000 0.218 31 A C 2.353 180.052 177.584 0.192 0.000 1.181 31 A CA 2.225 54.407 52.037 0.242 0.000 0.627 31 A CB -1.053 18.150 19.000 0.338 0.000 0.818 31 A HN 0.426 nan 8.150 nan 0.000 0.445 32 T N -0.660 114.048 114.554 0.256 0.000 2.746 32 T HA -0.133 4.222 4.350 0.009 0.000 0.267 32 T C 1.902 176.657 174.700 0.092 0.000 1.039 32 T CA 1.775 64.023 62.100 0.246 0.000 1.142 32 T CB -0.187 68.834 68.868 0.255 0.000 0.866 32 T HN 0.717 nan 8.240 nan 0.000 0.444 33 E N 1.439 121.667 120.200 0.047 0.000 2.047 33 E HA -0.151 4.205 4.350 0.009 0.000 0.191 33 E C 2.151 178.732 176.600 -0.032 0.000 0.987 33 E CA 1.600 58.008 56.400 0.013 0.000 0.799 33 E CB -0.257 29.444 29.700 0.002 0.000 0.752 33 E HN 0.613 nan 8.360 nan 0.000 0.449 34 E N -0.492 119.683 120.200 -0.042 0.000 2.086 34 E HA -0.254 4.101 4.350 0.009 0.000 0.200 34 E C 1.739 178.193 176.600 -0.244 0.000 1.012 34 E CA 1.685 58.022 56.400 -0.106 0.000 0.812 34 E CB -0.078 29.575 29.700 -0.077 0.000 0.743 34 E HN 0.306 nan 8.360 nan 0.000 0.453 35 L N -1.083 119.878 121.223 -0.437 0.000 2.189 35 L HA 0.058 4.403 4.340 0.009 0.000 0.199 35 L C 1.626 178.128 176.870 -0.613 0.000 1.074 35 L CA 1.201 55.524 54.840 -0.861 0.000 0.783 35 L CB -0.172 40.888 42.059 -1.664 0.000 0.955 35 L HN 0.144 nan 8.230 nan 0.000 0.460 36 F N -1.068 118.874 119.950 -0.015 0.000 2.647 36 F HA 0.331 4.864 4.527 0.009 0.000 0.300 36 F C 1.990 177.853 175.800 0.105 0.000 1.106 36 F CA 0.042 58.154 58.000 0.188 0.000 1.313 36 F CB -0.626 38.443 39.000 0.114 0.000 1.007 36 F HN -0.012 nan 8.300 nan 0.000 0.536 37 G N 0.447 109.308 108.800 0.103 0.000 2.440 37 G HA2 -0.261 3.705 3.960 0.009 0.000 0.218 37 G HA3 -0.261 3.705 3.960 0.009 0.000 0.218 37 G C 1.400 176.270 174.900 -0.050 0.000 1.154 37 G CA 1.212 46.328 45.100 0.027 0.000 0.767 37 G HN 0.191 nan 8.290 nan 0.000 0.552 38 D N 0.387 120.668 120.400 -0.198 0.000 2.144 38 D HA -0.052 4.593 4.640 0.009 0.000 0.199 38 D C 2.170 178.201 176.300 -0.449 0.000 0.984 38 D CA 0.672 54.426 54.000 -0.410 0.000 0.834 38 D CB -0.327 40.049 40.800 -0.706 0.000 0.955 38 D HN 0.452 nan 8.370 nan 0.000 0.465 39 F N 0.261 120.193 119.950 -0.030 0.000 2.293 39 F HA 0.096 4.628 4.527 0.009 0.000 0.297 39 F C 2.261 178.064 175.800 0.004 0.000 1.089 39 F CA 0.248 58.228 58.000 -0.034 0.000 1.377 39 F CB -0.344 38.692 39.000 0.060 0.000 1.051 39 F HN -0.135 nan 8.300 nan 0.000 0.511 40 L N -0.305 121.031 121.223 0.188 0.000 2.465 40 L HA -0.055 4.291 4.340 0.009 0.000 0.224 40 L C 1.017 177.916 176.870 0.047 0.000 1.145 40 L CA 0.788 55.693 54.840 0.110 0.000 0.834 40 L CB -0.558 41.562 42.059 0.101 0.000 0.944 40 L HN 0.031 nan 8.230 nan 0.000 0.451 44 N N 0.671 119.395 118.700 0.040 0.000 2.738 44 N HA -0.223 4.523 4.740 0.009 0.000 0.249 44 N C -0.361 175.168 175.510 0.031 0.000 1.047 44 N CA 0.961 54.037 53.050 0.044 0.000 0.707 44 N CB -1.523 36.992 38.487 0.048 0.000 0.937 44 N HN 0.436 nan 8.380 nan 0.000 0.545 45 I N -5.594 114.995 120.570 0.031 0.000 2.947 45 I HA 0.674 4.850 4.170 0.009 0.000 0.314 45 I C 0.998 177.116 176.117 0.001 0.000 1.028 45 I CA -0.699 60.613 61.300 0.020 0.000 1.077 45 I CB 2.089 40.123 38.000 0.055 0.000 1.274 45 I HN -0.035 nan 8.210 nan 0.000 0.485 46 T N -0.020 114.515 114.554 -0.031 0.000 3.028 46 T HA 0.273 4.628 4.350 0.009 0.000 0.262 46 T C -0.271 174.414 174.700 -0.024 0.000 0.916 46 T CA 0.169 62.249 62.100 -0.033 0.000 0.873 46 T CB 0.048 68.873 68.868 -0.071 0.000 1.232 46 T HN 0.811 nan 8.240 nan 0.000 0.529 47 E N 0.053 120.240 120.200 -0.023 0.000 2.388 47 E HA 0.592 4.947 4.350 0.009 0.000 0.280 47 E C -2.018 174.644 176.600 0.104 0.000 1.019 47 E CA -0.576 55.848 56.400 0.040 0.000 0.806 47 E CB 1.484 31.222 29.700 0.064 0.000 1.246 47 E HN 0.260 nan 8.360 nan 0.000 0.443 48 I N 2.399 123.029 120.570 0.101 0.000 2.478 48 I HA 0.500 4.675 4.170 0.009 0.000 0.287 48 I C -1.050 175.126 176.117 0.098 0.000 1.042 48 I CA -0.798 60.554 61.300 0.086 0.000 1.067 48 I CB 1.729 39.689 38.000 -0.066 0.000 1.233 48 I HN 0.465 nan 8.210 nan 0.000 0.431 49 C N 5.158 124.588 119.300 0.217 0.000 2.498 49 C HA 0.505 4.970 4.460 0.009 0.000 0.316 49 C C -0.768 174.388 174.990 0.277 0.000 1.209 49 C CA -0.729 58.413 59.018 0.206 0.000 1.518 49 C CB 1.545 29.383 27.740 0.163 0.000 2.147 49 C HN 0.635 nan 8.230 nan 0.000 0.483 50 Y N 2.296 122.695 120.300 0.165 0.000 2.341 50 Y HA 0.377 4.932 4.550 0.009 0.000 0.338 50 Y C 0.570 176.567 175.900 0.162 0.000 0.965 50 Y CA -0.349 57.871 58.100 0.200 0.000 1.108 50 Y CB 0.859 39.521 38.460 0.336 0.000 1.180 50 Y HN 0.768 nan 8.280 nan 0.000 0.458 51 N N 3.812 122.271 118.700 -0.401 0.000 2.251 51 N HA 0.184 4.930 4.740 0.009 0.000 0.217 51 N C 0.811 176.072 175.510 -0.415 0.000 1.124 51 N CA 0.351 53.217 53.050 -0.306 0.000 0.843 51 N CB 0.415 38.777 38.487 -0.209 0.000 1.024 51 N HN 1.066 nan 8.380 nan 0.000 0.501 52 G N 1.765 110.060 108.800 -0.842 0.000 2.153 52 G HA2 -0.306 3.660 3.960 0.009 0.000 0.252 52 G HA3 -0.306 3.660 3.960 0.009 0.000 0.252 52 G C 0.256 175.011 174.900 -0.242 0.000 0.994 52 G CA 0.200 45.078 45.100 -0.370 0.000 0.698 52 G HN 0.454 nan 8.290 nan 0.000 0.521 53 N N 0.212 118.675 118.700 -0.394 0.000 2.571 53 N HA 0.293 5.038 4.740 0.009 0.000 0.298 53 N C 1.034 176.526 175.510 -0.030 0.000 1.671 53 N CA -0.177 52.807 53.050 -0.110 0.000 0.900 53 N CB -0.039 38.402 38.487 -0.076 0.000 1.365 53 N HN 0.168 nan 8.380 nan 0.000 0.493 54 K N -1.054 119.412 120.400 0.110 0.000 3.209 54 K HA -0.118 4.207 4.320 0.009 0.000 0.289 54 K C -1.058 175.571 176.600 0.049 0.000 1.191 54 K CA 0.465 56.856 56.287 0.175 0.000 0.851 54 K CB -2.162 30.395 32.500 0.094 0.000 1.242 54 K HN 0.167 nan 8.250 nan 0.000 0.480 55 V N 0.478 120.394 119.914 0.002 0.000 2.808 55 V HA 0.397 4.523 4.120 0.009 0.000 0.308 55 V C -0.098 175.919 176.094 -0.129 0.000 1.099 55 V CA -0.998 61.216 62.300 -0.144 0.000 0.920 55 V CB 2.707 34.399 31.823 -0.218 0.000 1.014 55 V HN -0.070 nan 8.190 nan 0.000 0.425 56 V N 3.491 123.276 119.914 -0.215 0.000 2.370 56 V HA 0.450 4.576 4.120 0.009 0.000 0.283 56 V C -0.997 174.972 176.094 -0.208 0.000 1.023 56 V CA -0.538 61.665 62.300 -0.161 0.000 0.857 56 V CB 1.560 33.065 31.823 -0.530 0.000 0.985 56 V HN 0.883 nan 8.190 nan 0.000 0.443 57 W N 3.928 125.255 121.300 0.045 0.000 2.390 57 W HA 0.669 5.334 4.660 0.009 0.000 0.312 57 W C -0.392 176.330 176.519 0.339 0.000 1.123 57 W CA -0.557 56.891 57.345 0.172 0.000 1.202 57 W CB 1.457 30.924 29.460 0.012 0.000 1.251 57 W HN 0.268 nan 8.180 nan 0.000 0.511 58 V N 5.090 125.372 119.914 0.614 0.000 2.555 58 V HA 0.392 4.518 4.120 0.009 0.000 0.302 58 V C -0.777 175.512 176.094 0.324 0.000 1.038 58 V CA -1.170 61.404 62.300 0.457 0.000 0.887 58 V CB 1.587 33.675 31.823 0.441 0.000 0.991 58 V HN 0.312 nan 8.190 nan 0.000 0.434 59 L N 5.718 126.906 121.223 -0.057 0.000 2.265 59 L HA 0.529 4.874 4.340 0.009 0.000 0.289 59 L C 0.053 176.761 176.870 -0.270 0.000 1.033 59 L CA 0.107 54.601 54.840 -0.575 0.000 0.814 59 L CB 0.703 42.015 42.059 -1.245 0.000 1.203 59 L HN 0.572 nan 8.230 nan 0.000 0.423 60 K N 3.520 123.802 120.400 -0.196 0.000 2.098 60 K HA 0.265 4.591 4.320 0.009 0.000 0.257 60 K C 0.785 177.316 176.600 -0.115 0.000 0.999 60 K CA -0.313 55.920 56.287 -0.089 0.000 0.924 60 K CB 0.763 33.252 32.500 -0.019 0.000 1.028 60 K HN 0.612 nan 8.250 nan 0.000 0.466 61 N N 1.251 119.917 118.700 -0.057 0.000 2.430 61 N HA -0.181 4.565 4.740 0.009 0.000 0.186 61 N C 0.695 176.173 175.510 -0.054 0.000 1.032 61 N CA 0.732 53.751 53.050 -0.051 0.000 0.893 61 N CB -0.107 38.373 38.487 -0.013 0.000 0.957 61 N HN 0.491 nan 8.380 nan 0.000 0.442 62 N N 0.134 118.806 118.700 -0.046 0.000 2.362 62 N HA 0.058 4.803 4.740 0.009 0.000 0.204 62 N C 0.891 176.365 175.510 -0.060 0.000 1.166 62 N CA 0.563 53.594 53.050 -0.032 0.000 0.831 62 N CB 0.013 38.497 38.487 -0.005 0.000 1.008 62 N HN 0.132 nan 8.380 nan 0.000 0.472 63 G N -0.554 108.173 108.800 -0.122 0.000 2.168 63 G HA2 -0.354 3.611 3.960 0.009 0.000 0.263 63 G HA3 -0.354 3.611 3.960 0.009 0.000 0.263 63 G C -0.281 174.508 174.900 -0.185 0.000 0.977 63 G CA 0.510 45.504 45.100 -0.176 0.000 0.659 63 G HN 0.681 nan 8.290 nan 0.000 0.533 64 E N -0.706 119.408 120.200 -0.143 0.000 2.231 64 E HA 0.512 4.868 4.350 0.009 0.000 0.277 64 E C -0.506 176.042 176.600 -0.086 0.000 0.999 64 E CA -1.247 55.121 56.400 -0.053 0.000 0.827 64 E CB 0.711 30.422 29.700 0.019 0.000 1.101 64 E HN 0.276 nan 8.360 nan 0.000 0.393 65 W N 2.535 123.895 121.300 0.100 0.000 2.390 65 W HA 0.273 4.940 4.660 0.010 0.000 0.312 65 W C -0.045 176.591 176.519 0.195 0.000 1.123 65 W CA -0.462 56.995 57.345 0.186 0.000 1.202 65 W CB 1.364 30.965 29.460 0.235 0.000 1.251 65 W HN 0.419 nan 8.180 nan 0.000 0.511 66 Q N 5.797 125.836 119.800 0.398 0.000 2.341 66 Q HA 0.349 4.694 4.340 0.009 0.000 0.268 66 Q C -2.368 173.498 176.000 -0.224 0.000 1.013 66 Q CA -2.208 53.627 55.803 0.055 0.000 0.798 66 Q CB 2.120 30.856 28.738 -0.003 0.000 1.253 66 Q HN 0.093 nan 8.270 nan 0.000 0.457 67 P HA 0.238 nan 4.420 nan 0.000 0.284 67 P C -1.225 175.519 177.300 -0.927 0.000 1.253 67 P CA -0.168 62.276 63.100 -1.094 0.000 0.800 67 P CB 0.687 31.495 31.700 -1.487 0.000 0.961 68 F N 0.851 120.568 119.950 -0.387 0.000 2.507 68 F HA 0.224 4.756 4.527 0.009 0.000 0.328 68 F C 0.603 176.298 175.800 -0.176 0.000 1.136 68 F CA -0.665 57.253 58.000 -0.138 0.000 0.930 68 F CB 1.515 40.607 39.000 0.154 0.000 1.166 68 F HN 0.186 nan 8.300 nan 0.000 0.436 69 D N 2.747 123.157 120.400 0.018 0.000 2.348 69 D HA 0.264 4.910 4.640 0.009 0.000 0.253 69 D C 0.183 176.488 176.300 0.008 0.000 1.161 69 D CA 0.144 54.128 54.000 -0.027 0.000 0.876 69 D CB 1.436 42.218 40.800 -0.031 0.000 1.160 69 D HN 0.355 nan 8.370 nan 0.000 0.459 70 V N 2.107 121.986 119.914 -0.058 0.000 2.909 70 V HA 0.359 4.484 4.120 0.009 0.000 0.362 70 V C 1.602 177.686 176.094 -0.017 0.000 1.356 70 V CA -0.586 61.663 62.300 -0.086 0.000 1.195 70 V CB 0.013 31.569 31.823 -0.444 0.000 1.256 70 V HN 0.461 nan 8.190 nan 0.000 0.567 71 R N 0.673 121.178 120.500 0.009 0.000 2.115 71 R HA -0.009 4.337 4.340 0.009 0.000 0.230 71 R C 0.583 176.910 176.300 0.045 0.000 1.111 71 R CA 1.651 57.772 56.100 0.034 0.000 0.976 71 R CB 0.242 30.555 30.300 0.022 0.000 0.870 71 R HN 0.570 nan 8.270 nan 0.000 0.445 72 D N 0.620 121.043 120.400 0.038 0.000 2.895 72 D HA 0.117 4.763 4.640 0.009 0.000 0.258 72 D C -0.598 175.730 176.300 0.046 0.000 1.311 72 D CA 0.157 54.179 54.000 0.036 0.000 0.843 72 D CB 0.346 41.160 40.800 0.023 0.000 1.055 72 D HN 0.098 nan 8.370 nan 0.000 0.486 73 R N 0.608 121.154 120.500 0.077 0.000 2.513 73 R HA 0.242 4.588 4.340 0.009 0.000 0.301 73 R C 0.996 177.347 176.300 0.085 0.000 0.968 73 R CA -0.555 55.603 56.100 0.097 0.000 0.872 73 R CB 2.435 32.853 30.300 0.196 0.000 1.177 73 R HN -0.101 nan 8.270 nan 0.000 0.444 74 K N 2.157 122.573 120.400 0.025 0.000 2.288 74 K HA -0.037 4.288 4.320 0.009 0.000 0.201 74 K C 1.542 178.102 176.600 -0.066 0.000 1.048 74 K CA 1.270 57.552 56.287 -0.009 0.000 0.956 74 K CB 0.154 32.638 32.500 -0.026 0.000 0.746 74 K HN 0.680 nan 8.250 nan 0.000 0.461 75 A N 0.395 123.142 122.820 -0.121 0.000 1.972 75 A HA -0.099 4.226 4.320 0.009 0.000 0.219 75 A C 1.132 178.357 177.584 -0.597 0.000 1.169 75 A CA 1.006 52.830 52.037 -0.354 0.000 0.635 75 A CB -0.419 18.308 19.000 -0.456 0.000 0.810 75 A HN 0.332 nan 8.150 nan 0.000 0.446 76 F N 0.274 120.105 119.950 -0.198 0.000 2.713 76 F HA 0.288 4.820 4.527 0.009 0.000 0.294 76 F C 1.150 176.892 175.800 -0.098 0.000 1.152 76 F CA -0.036 57.818 58.000 -0.244 0.000 1.385 76 F CB 0.015 38.828 39.000 -0.311 0.000 0.981 76 F HN 0.039 nan 8.300 nan 0.000 0.514 77 S N 0.230 115.924 115.700 -0.010 0.000 2.584 77 S HA 0.286 4.761 4.470 0.009 0.000 0.273 77 S C 1.552 176.168 174.600 0.027 0.000 1.311 77 S CA -0.594 57.623 58.200 0.028 0.000 1.034 77 S CB 0.765 63.966 63.200 0.001 0.000 0.939 77 S HN 0.374 nan 8.310 nan 0.000 0.513 78 L N 3.423 124.683 121.223 0.061 0.000 2.043 78 L HA -0.161 4.185 4.340 0.009 0.000 0.212 78 L C 2.763 179.668 176.870 0.058 0.000 1.075 78 L CA 1.759 56.642 54.840 0.072 0.000 0.752 78 L CB -0.905 41.199 42.059 0.076 0.000 0.891 78 L HN 0.828 nan 8.230 nan 0.000 0.432 79 S N -0.571 115.153 115.700 0.041 0.000 2.368 79 S HA -0.127 4.348 4.470 0.009 0.000 0.224 79 S C 2.076 176.709 174.600 0.055 0.000 1.029 79 S CA 0.535 58.761 58.200 0.044 0.000 0.988 79 S CB -0.341 62.872 63.200 0.022 0.000 0.838 79 S HN 0.338 nan 8.310 nan 0.000 0.462 80 R N 1.073 121.581 120.500 0.013 0.000 2.092 80 R HA 0.245 4.591 4.340 0.009 0.000 0.231 80 R C 1.270 177.590 176.300 0.034 0.000 1.119 80 R CA 0.277 56.379 56.100 0.003 0.000 0.970 80 R CB -1.032 29.211 30.300 -0.096 0.000 0.864 80 R HN 0.430 nan 8.270 nan 0.000 0.440 84 F N 2.457 122.357 119.950 -0.083 0.000 2.126 84 F HA 0.031 4.563 4.527 0.009 0.000 0.299 84 F C 2.267 178.028 175.800 -0.064 0.000 1.096 84 F CA 2.403 60.339 58.000 -0.106 0.000 1.255 84 F CB -0.704 38.271 39.000 -0.043 0.000 0.997 84 F HN 0.319 nan 8.300 nan 0.000 0.479 85 A N 0.669 123.418 122.820 -0.119 0.000 1.858 85 A HA -0.183 4.142 4.320 0.009 0.000 0.216 85 A C 2.310 179.776 177.584 -0.197 0.000 1.190 85 A CA 1.797 53.740 52.037 -0.157 0.000 0.617 85 A CB -0.801 18.227 19.000 0.046 0.000 0.827 85 A HN 0.443 nan 8.150 nan 0.000 0.443 86 R N -1.066 119.352 120.500 -0.137 0.000 2.091 86 R HA -0.167 4.178 4.340 0.009 0.000 0.238 86 R C 2.190 178.384 176.300 -0.177 0.000 1.136 86 R CA 1.689 57.719 56.100 -0.117 0.000 0.959 86 R CB -0.846 29.409 30.300 -0.075 0.000 0.856 86 R HN 0.610 nan 8.270 nan 0.000 0.437 87 C N -0.708 118.410 119.300 -0.305 0.000 2.422 87 C HA -0.111 4.355 4.460 0.009 0.000 0.279 87 C C 2.819 177.668 174.990 -0.235 0.000 1.305 87 C CA 0.139 58.985 59.018 -0.287 0.000 1.757 87 C CB -0.807 26.702 27.740 -0.386 0.000 1.962 87 C HN 0.655 nan 8.230 nan 0.000 0.499 88 C N 0.346 119.437 119.300 -0.349 0.000 2.466 88 C HA 0.021 4.486 4.460 0.009 0.000 0.278 88 C C 3.072 178.027 174.990 -0.059 0.000 1.288 88 C CA 1.240 60.108 59.018 -0.251 0.000 1.722 88 C CB -1.364 26.140 27.740 -0.394 0.000 2.017 88 C HN 0.695 nan 8.230 nan 0.000 0.488 89 A N 1.324 124.098 122.820 -0.076 0.000 1.841 89 A HA -0.162 4.163 4.320 0.009 0.000 0.214 89 A C 2.307 179.889 177.584 -0.004 0.000 1.195 89 A CA 2.544 54.564 52.037 -0.027 0.000 0.611 89 A CB -1.184 17.800 19.000 -0.028 0.000 0.835 89 A HN 0.694 nan 8.150 nan 0.000 0.443 90 S N -0.782 114.914 115.700 -0.006 0.000 2.387 90 S HA -0.254 4.222 4.470 0.009 0.000 0.230 90 S C 1.793 176.430 174.600 0.062 0.000 1.035 90 S CA 1.709 59.917 58.200 0.015 0.000 1.014 90 S CB -0.858 62.346 63.200 0.007 0.000 0.836 90 S HN 0.610 nan 8.310 nan 0.000 0.466 91 F N 2.576 122.479 119.950 -0.079 0.000 2.250 91 F HA 0.101 4.633 4.527 0.009 0.000 0.301 91 F C 1.602 177.372 175.800 -0.050 0.000 1.077 91 F CA 1.076 59.036 58.000 -0.066 0.000 1.348 91 F CB -0.148 38.803 39.000 -0.082 0.000 1.040 91 F HN 0.057 nan 8.300 nan 0.000 0.509 92 K N 1.003 121.312 120.400 -0.151 0.000 2.593 92 K HA 0.118 4.444 4.320 0.009 0.000 0.208 92 K C -0.083 176.441 176.600 -0.127 0.000 1.051 92 K CA -0.129 56.016 56.287 -0.238 0.000 1.111 92 K CB -0.102 32.312 32.500 -0.144 0.000 0.849 92 K HN 0.254 nan 8.250 nan 0.000 0.479 93 K N 1.336 121.681 120.400 -0.093 0.000 3.278 93 K HA -0.240 4.085 4.320 0.009 0.000 0.270 93 K C -0.370 176.210 176.600 -0.034 0.000 0.955 93 K CA 1.032 57.286 56.287 -0.054 0.000 0.723 93 K CB -0.898 31.566 32.500 -0.060 0.000 1.382 93 K HN 0.248 nan 8.250 nan 0.000 0.461 94 K N -0.551 119.835 120.400 -0.024 0.000 2.261 94 K HA 0.544 4.869 4.320 0.009 0.000 0.242 94 K C -0.232 176.365 176.600 -0.005 0.000 1.083 94 K CA -0.839 55.441 56.287 -0.012 0.000 0.880 94 K CB 2.051 34.545 32.500 -0.010 0.000 1.353 94 K HN 0.047 nan 8.250 nan 0.000 0.486 95 T N 0.275 114.831 114.554 0.004 0.000 2.909 95 T HA 0.598 4.954 4.350 0.009 0.000 0.299 95 T C -1.673 173.039 174.700 0.020 0.000 1.073 95 T CA -0.697 61.409 62.100 0.011 0.000 0.999 95 T CB 0.865 69.743 68.868 0.016 0.000 1.098 95 T HN 0.510 nan 8.240 nan 0.000 0.477 96 I N 3.989 124.574 120.570 0.025 0.000 2.499 96 I HA 0.625 4.801 4.170 0.009 0.000 0.288 96 I C -1.678 174.473 176.117 0.058 0.000 1.048 96 I CA -0.447 60.876 61.300 0.037 0.000 1.062 96 I CB 1.559 39.574 38.000 0.026 0.000 1.238 96 I HN 0.941 nan 8.210 nan 0.000 0.426 97 D N 2.954 123.401 120.400 0.078 0.000 2.665 97 D HA 0.246 4.891 4.640 0.009 0.000 0.287 97 D C -1.025 175.338 176.300 0.104 0.000 1.266 97 D CA -0.718 53.353 54.000 0.119 0.000 0.830 97 D CB 0.748 41.649 40.800 0.168 0.000 1.356 97 D HN 0.390 nan 8.370 nan 0.000 0.437 98 N N -0.977 117.784 118.700 0.102 0.000 2.362 98 N HA 0.201 4.947 4.740 0.009 0.000 0.211 98 N C -0.579 174.701 175.510 -0.383 0.000 1.170 98 N CA 0.175 53.154 53.050 -0.118 0.000 0.828 98 N CB 0.104 38.468 38.487 -0.204 0.000 1.034 98 N HN 0.273 nan 8.380 nan 0.000 0.475 99 Y N -0.192 120.119 120.300 0.019 0.000 3.034 99 Y HA 0.281 4.837 4.550 0.009 0.000 0.139 99 Y C 1.541 177.449 175.900 0.014 0.000 0.876 99 Y CA -0.392 57.717 58.100 0.015 0.000 1.866 99 Y CB 0.230 38.698 38.460 0.014 0.000 1.273 99 Y HN -0.099 nan 8.280 nan 0.000 0.317 100 E N 0.634 120.958 120.200 0.206 0.000 2.489 100 E HA 0.107 4.463 4.350 0.009 0.000 0.193 100 E C -0.537 176.108 176.600 0.075 0.000 1.057 100 E CA 0.436 56.901 56.400 0.109 0.000 0.866 100 E CB 0.008 29.760 29.700 0.088 0.000 0.916 100 E HN 0.414 nan 8.360 nan 0.000 0.500 101 N N 0.909 119.656 118.700 0.079 0.000 2.664 101 N HA 0.102 4.848 4.740 0.009 0.000 0.287 101 N C -2.230 173.310 175.510 0.050 0.000 1.869 101 N CA -0.764 52.319 53.050 0.056 0.000 0.832 101 N CB 1.528 40.046 38.487 0.052 0.000 1.293 101 N HN 0.040 nan 8.380 nan 0.000 0.498 102 P HA 0.136 nan 4.420 nan 0.000 0.240 102 P C 0.303 177.624 177.300 0.034 0.000 1.190 102 P CA 0.470 63.588 63.100 0.029 0.000 0.781 102 P CB 1.116 32.821 31.700 0.008 0.000 0.931 103 I N 0.847 121.437 120.570 0.034 0.000 2.406 103 I HA 0.339 4.514 4.170 0.009 0.000 0.290 103 I C -0.424 175.714 176.117 0.036 0.000 0.999 103 I CA -1.148 60.174 61.300 0.035 0.000 1.124 103 I CB 2.144 40.162 38.000 0.029 0.000 1.289 103 I HN -0.201 nan 8.210 nan 0.000 0.441 104 L N 5.591 126.839 121.223 0.041 0.000 2.408 104 L HA 0.594 4.940 4.340 0.009 0.000 0.268 104 L C -0.925 175.968 176.870 0.039 0.000 0.986 104 L CA 0.148 55.010 54.840 0.035 0.000 0.820 104 L CB 2.240 44.318 42.059 0.030 0.000 1.303 104 L HN 0.450 nan 8.230 nan 0.000 0.411 105 S N 2.733 118.453 115.700 0.033 0.000 2.498 105 S HA 0.844 5.319 4.470 0.009 0.000 0.317 105 S C -0.653 173.965 174.600 0.031 0.000 1.090 105 S CA -0.404 57.818 58.200 0.037 0.000 1.089 105 S CB 1.477 64.700 63.200 0.038 0.000 0.997 105 S HN 0.825 nan 8.310 nan 0.000 0.470 106 S N 2.903 118.626 115.700 0.039 0.000 3.070 106 S HA 0.673 5.149 4.470 0.009 0.000 0.320 106 S C -1.784 172.856 174.600 0.067 0.000 1.215 106 S CA -0.740 57.487 58.200 0.045 0.000 0.956 106 S CB 0.815 64.040 63.200 0.042 0.000 1.337 106 S HN 0.721 nan 8.310 nan 0.000 0.639 107 N N -0.166 118.605 118.700 0.118 0.000 2.494 107 N HA 0.568 5.313 4.740 0.009 0.000 0.270 107 N C -1.303 174.300 175.510 0.155 0.000 1.285 107 N CA -0.739 52.392 53.050 0.134 0.000 0.812 107 N CB 1.113 39.687 38.487 0.145 0.000 1.557 107 N HN 0.424 nan 8.380 nan 0.000 0.487 108 L N 0.493 121.767 121.223 0.086 0.000 2.543 108 L HA 0.430 4.776 4.340 0.009 0.000 0.231 108 L C 1.638 178.467 176.870 -0.068 0.000 1.194 108 L CA -0.450 54.399 54.840 0.014 0.000 0.823 108 L CB 0.281 42.369 42.059 0.049 0.000 1.374 108 L HN 0.788 nan 8.230 nan 0.000 0.507 109 A N 0.291 122.996 122.820 -0.193 0.000 1.908 109 A HA -0.166 4.159 4.320 0.009 0.000 0.218 109 A C 1.497 179.030 177.584 -0.086 0.000 1.181 109 A CA 1.703 53.581 52.037 -0.264 0.000 0.627 109 A CB -0.520 18.338 19.000 -0.237 0.000 0.818 109 A HN 0.830 nan 8.150 nan 0.000 0.445 110 N N -1.159 117.515 118.700 -0.043 0.000 2.314 110 N HA 0.222 4.967 4.740 0.009 0.000 0.200 110 N C 1.109 176.615 175.510 -0.006 0.000 1.135 110 N CA 1.046 54.083 53.050 -0.021 0.000 0.835 110 N CB 0.810 39.285 38.487 -0.020 0.000 0.989 110 N HN 0.665 nan 8.380 nan 0.000 0.478 111 G N 1.136 109.949 108.800 0.022 0.000 2.313 111 G HA2 -0.253 3.712 3.960 0.009 0.000 0.215 111 G HA3 -0.253 3.712 3.960 0.009 0.000 0.215 111 G C -0.104 174.811 174.900 0.025 0.000 1.023 111 G CA -0.284 44.827 45.100 0.018 0.000 0.626 111 G HN 0.413 nan 8.290 nan 0.000 0.503 112 E N 2.683 122.898 120.200 0.024 0.000 2.608 112 E HA 0.090 4.446 4.350 0.009 0.000 0.259 112 E C 0.399 177.021 176.600 0.037 0.000 0.951 112 E CA 0.259 56.675 56.400 0.026 0.000 0.945 112 E CB 0.525 30.239 29.700 0.023 0.000 0.916 112 E HN 0.660 nan 8.360 nan 0.000 0.477 113 R N 1.315 121.834 120.500 0.032 0.000 2.641 113 R HA 0.410 4.756 4.340 0.009 0.000 0.269 113 R C -0.238 176.089 176.300 0.047 0.000 1.074 113 R CA -0.423 55.700 56.100 0.038 0.000 1.133 113 R CB 0.769 31.089 30.300 0.033 0.000 1.029 113 R HN 0.356 nan 8.270 nan 0.000 0.488 114 V N 1.650 121.598 119.914 0.057 0.000 2.808 114 V HA 0.193 4.318 4.120 0.009 0.000 0.308 114 V C -0.989 175.149 176.094 0.073 0.000 1.099 114 V CA -0.861 61.482 62.300 0.071 0.000 0.920 114 V CB 2.022 33.907 31.823 0.104 0.000 1.014 114 V HN 0.623 nan 8.190 nan 0.000 0.425 115 Q N 3.443 123.292 119.800 0.082 0.000 2.325 115 Q HA 0.728 5.074 4.340 0.009 0.000 0.270 115 Q C -1.546 174.517 176.000 0.104 0.000 1.020 115 Q CA -0.141 55.709 55.803 0.078 0.000 0.785 115 Q CB 1.743 30.521 28.738 0.066 0.000 1.259 115 Q HN 0.727 nan 8.270 nan 0.000 0.452 116 I N 3.844 124.473 120.570 0.100 0.000 2.465 116 I HA 0.569 4.744 4.170 0.009 0.000 0.291 116 I C -0.871 175.301 176.117 0.092 0.000 1.014 116 I CA -1.247 60.127 61.300 0.123 0.000 1.093 116 I CB 2.037 40.118 38.000 0.135 0.000 1.267 116 I HN 0.299 nan 8.210 nan 0.000 0.431 117 V N 6.723 126.694 119.914 0.095 0.000 2.540 117 V HA 0.552 4.678 4.120 0.009 0.000 0.302 117 V C -0.069 176.067 176.094 0.071 0.000 1.035 117 V CA -0.535 61.805 62.300 0.067 0.000 0.873 117 V CB 2.086 33.937 31.823 0.047 0.000 0.992 117 V HN 0.519 nan 8.190 nan 0.000 0.428 118 L N 1.686 122.940 121.223 0.052 0.000 2.271 118 L HA 0.634 4.979 4.340 0.009 0.000 0.265 118 L C 0.565 177.445 176.870 0.016 0.000 1.013 118 L CA -0.679 54.188 54.840 0.046 0.000 0.820 118 L CB 1.976 44.061 42.059 0.044 0.000 1.352 118 L HN 0.670 nan 8.230 nan 0.000 0.443 119 S N 1.071 116.774 115.700 0.006 0.000 2.579 119 S HA 0.175 4.651 4.470 0.009 0.000 0.275 119 S C -1.546 173.018 174.600 -0.059 0.000 1.345 119 S CA -0.953 57.234 58.200 -0.022 0.000 1.031 119 S CB 0.686 63.874 63.200 -0.021 0.000 0.892 119 S HN 0.501 nan 8.310 nan 0.000 0.529 120 P HA 0.038 nan 4.420 nan 0.000 0.245 120 P C 1.268 178.548 177.300 -0.034 0.000 1.212 120 P CA 0.313 63.377 63.100 -0.060 0.000 0.774 120 P CB 0.004 31.656 31.700 -0.079 0.000 0.999 121 V N 0.628 120.527 119.914 -0.024 0.000 2.358 121 V HA -0.109 4.017 4.120 0.009 0.000 0.246 121 V C 1.876 177.964 176.094 -0.011 0.000 1.047 121 V CA 2.143 64.436 62.300 -0.013 0.000 1.035 121 V CB -1.672 30.149 31.823 -0.003 0.000 0.658 121 V HN 0.320 nan 8.190 nan 0.000 0.452 122 T N -2.263 112.288 114.554 -0.005 0.000 2.701 122 T HA 0.162 4.517 4.350 0.009 0.000 0.303 122 T C 1.160 175.853 174.700 -0.013 0.000 1.030 122 T CA 0.367 62.464 62.100 -0.005 0.000 1.010 122 T CB 1.367 70.241 68.868 0.011 0.000 1.007 122 T HN -0.032 nan 8.240 nan 0.000 0.532 123 V N 1.093 120.997 119.914 -0.017 0.000 2.515 123 V HA 0.041 4.167 4.120 0.009 0.000 0.250 123 V C 0.516 176.602 176.094 -0.014 0.000 1.058 123 V CA 2.204 64.492 62.300 -0.019 0.000 1.064 123 V CB -1.443 30.365 31.823 -0.025 0.000 0.675 123 V HN 1.176 nan 8.190 nan 0.000 0.461 124 N N -2.811 115.885 118.700 -0.006 0.000 3.046 124 N HA 0.161 4.906 4.740 0.009 0.000 0.243 124 N C 0.134 175.648 175.510 0.008 0.000 1.452 124 N CA 0.039 53.087 53.050 -0.002 0.000 0.882 124 N CB 0.398 38.885 38.487 0.000 0.000 1.425 124 N HN -0.152 nan 8.380 nan 0.000 0.517 125 D N -0.432 119.972 120.400 0.007 0.000 2.191 125 D HA -0.249 4.397 4.640 0.009 0.000 0.190 125 D C 0.413 176.733 176.300 0.034 0.000 1.007 125 D CA 2.032 56.040 54.000 0.014 0.000 0.865 125 D CB 0.144 40.951 40.800 0.012 0.000 0.929 125 D HN 0.700 nan 8.370 nan 0.000 0.447 126 E N -1.381 118.843 120.200 0.040 0.000 2.465 126 E HA 0.104 4.460 4.350 0.009 0.000 0.191 126 E C -0.273 176.376 176.600 0.082 0.000 1.053 126 E CA 0.068 56.506 56.400 0.062 0.000 0.869 126 E CB 0.628 30.361 29.700 0.056 0.000 0.977 126 E HN 0.073 nan 8.360 nan 0.000 0.483 127 T N 1.877 116.471 114.554 0.066 0.000 2.801 127 T HA 0.413 4.768 4.350 0.009 0.000 0.306 127 T C -0.116 174.643 174.700 0.099 0.000 1.020 127 T CA -0.324 61.818 62.100 0.070 0.000 0.948 127 T CB 0.656 69.538 68.868 0.022 0.000 0.962 127 T HN 0.023 nan 8.240 nan 0.000 0.465 128 I N 2.604 123.278 120.570 0.173 0.000 2.362 128 I HA 0.384 4.559 4.170 0.009 0.000 0.289 128 I C 0.321 176.589 176.117 0.252 0.000 0.994 128 I CA -0.670 60.756 61.300 0.209 0.000 1.158 128 I CB 1.762 39.913 38.000 0.251 0.000 1.315 128 I HN 0.470 nan 8.210 nan 0.000 0.451 129 S N 7.691 123.498 115.700 0.178 0.000 2.442 129 S HA 0.732 5.208 4.470 0.009 0.000 0.297 129 S C -0.699 174.030 174.600 0.214 0.000 1.131 129 S CA -0.413 57.882 58.200 0.158 0.000 1.092 129 S CB 0.443 63.681 63.200 0.064 0.000 0.998 129 S HN 0.449 nan 8.310 nan 0.000 0.478 130 I N 3.634 124.368 120.570 0.274 0.000 2.647 130 I HA 0.486 4.661 4.170 0.009 0.000 0.295 130 I C -0.771 175.449 176.117 0.171 0.000 1.078 130 I CA -0.689 60.767 61.300 0.260 0.000 1.048 130 I CB 2.632 40.862 38.000 0.383 0.000 1.239 130 I HN 0.713 nan 8.210 nan 0.000 0.421 131 S N 5.640 121.404 115.700 0.105 0.000 2.614 131 S HA 0.717 5.193 4.470 0.009 0.000 0.275 131 S C -0.994 173.623 174.600 0.029 0.000 1.161 131 S CA -0.701 57.539 58.200 0.066 0.000 0.969 131 S CB 1.384 64.634 63.200 0.083 0.000 1.059 131 S HN 0.456 nan 8.310 nan 0.000 0.482 132 I N 2.343 122.897 120.570 -0.027 0.000 2.404 132 I HA 0.545 4.720 4.170 0.009 0.000 0.293 132 I C 0.010 176.130 176.117 0.005 0.000 0.992 132 I CA -0.784 60.492 61.300 -0.040 0.000 1.149 132 I CB 1.889 39.791 38.000 -0.163 0.000 1.315 132 I HN 0.625 nan 8.210 nan 0.000 0.446 133 R N 6.783 127.296 120.500 0.022 0.000 2.229 133 R HA 0.464 4.810 4.340 0.009 0.000 0.332 133 R C -0.992 175.322 176.300 0.024 0.000 0.989 133 R CA -0.407 55.712 56.100 0.032 0.000 0.842 133 R CB 0.522 30.847 30.300 0.042 0.000 1.119 133 R HN 0.447 nan 8.270 nan 0.000 0.456 134 I N 7.369 127.953 120.570 0.023 0.000 2.396 134 I HA 0.261 4.437 4.170 0.009 0.000 0.289 134 I C -1.820 174.313 176.117 0.027 0.000 1.056 134 I CA -2.546 58.768 61.300 0.023 0.000 1.365 134 I CB 0.786 38.800 38.000 0.024 0.000 1.407 134 I HN 0.563 nan 8.210 nan 0.000 0.509 135 P HA 0.037 nan 4.420 nan 0.000 0.272 135 P C -0.078 177.243 177.300 0.035 0.000 1.230 135 P CA -0.405 62.713 63.100 0.031 0.000 0.788 135 P CB 0.504 32.221 31.700 0.028 0.000 0.949 136 S N 1.123 116.848 115.700 0.042 0.000 2.465 136 S HA 0.047 4.523 4.470 0.009 0.000 0.307 136 S C 0.766 175.385 174.600 0.032 0.000 1.187 136 S CA -0.302 57.929 58.200 0.052 0.000 1.141 136 S CB -0.779 62.459 63.200 0.062 0.000 1.108 136 S HN 0.442 nan 8.310 nan 0.000 0.525 137 K N 2.603 123.015 120.400 0.019 0.000 2.373 137 K HA 0.222 4.548 4.320 0.009 0.000 0.202 137 K C -0.203 176.371 176.600 -0.044 0.000 1.025 137 K CA -0.437 55.847 56.287 -0.006 0.000 1.115 137 K CB 0.380 32.876 32.500 -0.006 0.000 0.858 137 K HN 0.441 nan 8.250 nan 0.000 0.525 138 T N 1.287 115.809 114.554 -0.055 0.000 2.887 138 T HA 0.300 4.655 4.350 0.009 0.000 0.288 138 T C -0.882 173.716 174.700 -0.171 0.000 1.021 138 T CA -0.580 61.413 62.100 -0.179 0.000 1.000 138 T CB 2.038 70.713 68.868 -0.321 0.000 1.034 138 T HN 0.005 nan 8.240 nan 0.000 0.467 139 T N 2.879 117.281 114.554 -0.254 0.000 2.770 139 T HA 0.502 4.857 4.350 0.009 0.000 0.283 139 T C -1.118 173.442 174.700 -0.233 0.000 0.988 139 T CA -0.500 61.517 62.100 -0.138 0.000 0.957 139 T CB 0.162 68.968 68.868 -0.104 0.000 0.930 139 T HN 0.403 nan 8.240 nan 0.000 0.443 140 Y N 3.889 124.189 120.300 -0.001 0.000 2.341 140 Y HA 0.408 4.963 4.550 0.008 0.000 0.337 140 Y C -1.966 174.043 175.900 0.182 0.000 1.014 140 Y CA -2.725 55.347 58.100 -0.047 0.000 1.111 140 Y CB 1.210 39.534 38.460 -0.228 0.000 1.194 140 Y HN 0.427 nan 8.280 nan 0.000 0.462 141 P HA -0.061 nan 4.420 nan 0.000 0.271 141 P C 0.648 178.223 177.300 0.459 0.000 1.218 141 P CA 0.226 63.506 63.100 0.301 0.000 0.780 141 P CB 1.028 32.869 31.700 0.235 0.000 0.901 142 H N 2.725 121.958 119.070 0.272 0.000 2.394 142 H HA -0.172 4.389 4.556 0.008 0.000 0.297 142 H C 1.756 177.361 175.328 0.462 0.000 1.113 142 H CA 2.718 58.973 56.048 0.345 0.000 1.277 142 H CB -0.175 29.783 29.762 0.328 0.000 1.370 142 H HN 0.506 nan 8.280 nan 0.000 0.506 143 S N 0.027 115.957 115.700 0.383 0.000 2.387 143 S HA -0.230 4.246 4.470 0.009 0.000 0.230 143 S C 2.164 176.914 174.600 0.250 0.000 1.035 143 S CA 1.438 59.809 58.200 0.285 0.000 1.014 143 S CB -1.241 62.115 63.200 0.260 0.000 0.836 143 S HN 0.491 nan 8.310 nan 0.000 0.466 144 F N 1.583 121.641 119.950 0.180 0.000 2.134 144 F HA 0.041 4.573 4.527 0.009 0.000 0.299 144 F C 1.776 177.577 175.800 0.002 0.000 1.097 144 F CA 1.198 59.256 58.000 0.098 0.000 1.264 144 F CB -0.478 38.597 39.000 0.125 0.000 1.001 144 F HN 0.158 nan 8.300 nan 0.000 0.479 145 F N 1.274 121.274 119.950 0.084 0.000 2.095 145 F HA -0.196 4.335 4.527 0.007 0.000 0.298 145 F C 2.472 178.241 175.800 -0.052 0.000 1.104 145 F CA 2.001 59.959 58.000 -0.070 0.000 1.232 145 F CB -1.042 37.835 39.000 -0.206 0.000 0.987 145 F HN 0.036 nan 8.300 nan 0.000 0.475 146 E N 0.024 120.313 120.200 0.147 0.000 2.058 146 E HA -0.250 4.106 4.350 0.009 0.000 0.194 146 E C 2.112 178.746 176.600 0.056 0.000 0.997 146 E CA 1.701 58.206 56.400 0.175 0.000 0.801 146 E CB -0.343 29.449 29.700 0.152 0.000 0.746 146 E HN 0.542 nan 8.360 nan 0.000 0.450 147 E N 0.434 120.603 120.200 -0.052 0.000 2.110 147 E HA -0.178 4.178 4.350 0.009 0.000 0.193 147 E C 1.957 178.426 176.600 -0.217 0.000 0.988 147 E CA 0.649 56.972 56.400 -0.129 0.000 0.804 147 E CB 0.037 29.636 29.700 -0.169 0.000 0.745 147 E HN 0.185 nan 8.360 nan 0.000 0.458 148 Q N -0.494 119.089 119.800 -0.362 0.000 2.482 148 Q HA 0.015 4.360 4.340 0.009 0.000 0.209 148 Q C 0.972 176.890 176.000 -0.136 0.000 0.961 148 Q CA 0.812 56.409 55.803 -0.343 0.000 0.945 148 Q CB 0.700 29.113 28.738 -0.542 0.000 1.012 148 Q HN 0.426 nan 8.270 nan 0.000 0.515 149 G N 1.101 109.877 108.800 -0.040 0.000 2.212 149 G HA2 -0.314 3.652 3.960 0.009 0.000 0.255 149 G HA3 -0.314 3.652 3.960 0.009 0.000 0.255 149 G C 0.318 175.249 174.900 0.051 0.000 1.062 149 G CA 0.291 45.404 45.100 0.022 0.000 0.815 149 G HN 0.410 nan 8.290 nan 0.000 0.497 150 F N 0.205 120.120 119.950 -0.059 0.000 2.154 150 F HA -0.025 4.507 4.527 0.008 0.000 0.301 150 F C 2.072 177.742 175.800 -0.217 0.000 1.087 150 F CA 2.107 60.007 58.000 -0.167 0.000 1.274 150 F CB -0.034 38.843 39.000 -0.204 0.000 1.009 150 F HN 0.338 nan 8.300 nan 0.000 0.485 151 Y N -0.737 119.557 120.300 -0.010 0.000 2.458 151 Y HA 0.146 4.702 4.550 0.010 0.000 0.256 151 Y C 1.716 177.566 175.900 -0.083 0.000 1.159 151 Y CA -0.152 57.889 58.100 -0.098 0.000 1.261 151 Y CB -0.887 37.584 38.460 0.019 0.000 1.119 151 Y HN -0.019 nan 8.280 nan 0.000 0.524 152 N N 0.569 119.303 118.700 0.057 0.000 2.348 152 N HA -0.121 4.625 4.740 0.009 0.000 0.185 152 N C 1.222 176.725 175.510 -0.012 0.000 1.019 152 N CA 1.111 54.173 53.050 0.019 0.000 0.880 152 N CB -0.160 38.325 38.487 -0.003 0.000 0.965 152 N HN 0.426 nan 8.380 nan 0.000 0.437 153 L N 0.425 121.623 121.223 -0.043 0.000 2.627 153 L HA 0.173 4.518 4.340 0.009 0.000 0.233 153 L C 0.220 177.081 176.870 -0.016 0.000 1.144 153 L CA 0.111 54.924 54.840 -0.043 0.000 0.892 153 L CB -0.205 41.810 42.059 -0.073 0.000 1.039 153 L HN -0.015 nan 8.230 nan 0.000 0.442 154 L N -0.350 120.876 121.223 0.006 0.000 2.331 154 L HA 0.235 4.580 4.340 0.009 0.000 0.275 154 L C 0.914 177.788 176.870 0.008 0.000 1.022 154 L CA -0.715 54.138 54.840 0.023 0.000 0.812 154 L CB 1.520 43.611 42.059 0.053 0.000 1.257 154 L HN 0.021 nan 8.230 nan 0.000 0.435 155 D N 0.119 120.524 120.400 0.008 0.000 2.194 155 D HA -0.151 4.495 4.640 0.009 0.000 0.204 155 D C 0.596 176.886 176.300 -0.018 0.000 0.964 155 D CA 0.806 54.805 54.000 -0.002 0.000 0.846 155 D CB -0.265 40.537 40.800 0.004 0.000 0.962 155 D HN 0.679 nan 8.370 nan 0.000 0.490 156 N N -0.088 118.595 118.700 -0.029 0.000 3.025 156 N HA 0.133 4.878 4.740 0.009 0.000 0.315 156 N C 0.869 176.311 175.510 -0.114 0.000 1.511 156 N CA -0.600 52.410 53.050 -0.066 0.000 1.097 156 N CB 1.132 39.577 38.487 -0.071 0.000 1.395 156 N HN -0.046 nan 8.380 nan 0.000 0.511 157 K N 1.727 122.076 120.400 -0.084 0.000 1.978 157 K HA -0.198 4.127 4.320 0.009 0.000 0.214 157 K C 1.297 177.775 176.600 -0.203 0.000 1.049 157 K CA 1.621 57.843 56.287 -0.108 0.000 0.939 157 K CB 0.037 32.512 32.500 -0.041 0.000 0.721 157 K HN 0.395 nan 8.250 nan 0.000 0.441 158 E N 0.177 120.287 120.200 -0.150 0.000 2.267 158 E HA -0.249 4.106 4.350 0.009 0.000 0.197 158 E C 2.100 178.581 176.600 -0.198 0.000 0.998 158 E CA 1.004 57.307 56.400 -0.162 0.000 0.830 158 E CB 0.027 29.665 29.700 -0.103 0.000 0.751 158 E HN 0.446 nan 8.360 nan 0.000 0.491 159 Q N 0.371 120.051 119.800 -0.200 0.000 2.212 159 Q HA -0.060 4.285 4.340 0.009 0.000 0.199 159 Q C 2.074 177.870 176.000 -0.340 0.000 0.950 159 Q CA 0.919 56.598 55.803 -0.206 0.000 0.863 159 Q CB 0.044 28.694 28.738 -0.148 0.000 0.944 159 Q HN 0.213 nan 8.270 nan 0.000 0.465 160 A N 1.216 123.730 122.820 -0.509 0.000 1.855 160 A HA -0.115 4.211 4.320 0.009 0.000 0.215 160 A C 1.959 179.098 177.584 -0.742 0.000 1.191 160 A CA 1.148 52.585 52.037 -1.000 0.000 0.613 160 A CB -0.714 17.714 19.000 -0.952 0.000 0.829 160 A HN 0.456 nan 8.150 nan 0.000 0.442 161 I N 0.217 120.377 120.570 -0.684 0.000 2.530 161 I HA -0.208 3.967 4.170 0.009 0.000 0.257 161 I C 2.047 177.971 176.117 -0.323 0.000 1.179 161 I CA 1.322 62.295 61.300 -0.545 0.000 1.440 161 I CB -0.156 37.557 38.000 -0.478 0.000 1.087 161 I HN 0.216 nan 8.210 nan 0.000 0.440 162 S N 0.092 115.625 115.700 -0.279 0.000 2.492 162 S HA 0.194 4.669 4.470 0.009 0.000 0.218 162 S C 2.120 176.628 174.600 -0.154 0.000 1.016 162 S CA 0.630 58.707 58.200 -0.206 0.000 0.916 162 S CB 0.322 63.426 63.200 -0.159 0.000 0.791 162 S HN 0.484 nan 8.310 nan 0.000 0.513 163 A N 1.247 123.989 122.820 -0.130 0.000 1.930 163 A HA 0.076 4.402 4.320 0.009 0.000 0.215 163 A C 1.971 179.615 177.584 0.100 0.000 1.176 163 A CA 0.807 52.851 52.037 0.012 0.000 0.632 163 A CB -0.461 18.600 19.000 0.102 0.000 0.819 163 A HN 0.397 nan 8.150 nan 0.000 0.445 164 I N 0.074 120.719 120.570 0.124 0.000 2.110 164 I HA -0.193 3.983 4.170 0.009 0.000 0.236 164 I C 2.271 178.324 176.117 -0.107 0.000 1.068 164 I CA 1.756 63.154 61.300 0.162 0.000 1.333 164 I CB -0.338 37.848 38.000 0.309 0.000 1.054 164 I HN 0.238 nan 8.210 nan 0.000 0.402 165 K N 0.152 120.309 120.400 -0.405 0.000 2.020 165 K HA -0.229 4.097 4.320 0.009 0.000 0.212 165 K C 1.816 178.230 176.600 -0.310 0.000 1.050 165 K CA 2.070 57.907 56.287 -0.749 0.000 0.929 165 K CB -0.418 31.532 32.500 -0.917 0.000 0.714 165 K HN 0.374 nan 8.250 nan 0.000 0.443 166 D N -0.347 119.941 120.400 -0.187 0.000 2.137 166 D HA -0.051 4.594 4.640 0.009 0.000 0.202 166 D C 1.987 178.272 176.300 -0.025 0.000 0.970 166 D CA 1.144 55.094 54.000 -0.084 0.000 0.837 166 D CB -0.555 40.202 40.800 -0.073 0.000 0.981 166 D HN 0.318 nan 8.370 nan 0.000 0.475 167 G N 1.324 110.123 108.800 -0.002 0.000 2.514 167 G HA2 -0.252 3.713 3.960 0.009 0.000 0.217 167 G HA3 -0.252 3.713 3.960 0.009 0.000 0.217 167 G C 1.718 176.644 174.900 0.045 0.000 1.198 167 G CA 0.461 45.584 45.100 0.040 0.000 0.780 167 G HN 0.273 nan 8.290 nan 0.000 0.565 168 I N 1.476 122.079 120.570 0.054 0.000 2.454 168 I HA -0.155 4.021 4.170 0.009 0.000 0.254 168 I C 3.193 179.354 176.117 0.074 0.000 1.156 168 I CA 0.767 62.111 61.300 0.074 0.000 1.433 168 I CB -0.168 37.896 38.000 0.106 0.000 1.082 168 I HN 0.278 nan 8.210 nan 0.000 0.432 169 A N 0.896 123.754 122.820 0.063 0.000 1.969 169 A HA -0.123 4.202 4.320 0.009 0.000 0.218 169 A C 2.080 179.689 177.584 0.041 0.000 1.169 169 A CA 1.145 53.220 52.037 0.063 0.000 0.635 169 A CB -0.329 18.697 19.000 0.043 0.000 0.810 169 A HN 0.304 nan 8.150 nan 0.000 0.445 170 I N -1.063 119.524 120.570 0.029 0.000 3.059 170 I HA 0.096 4.271 4.170 0.009 0.000 0.270 170 I C 1.462 177.590 176.117 0.018 0.000 1.238 170 I CA 1.290 62.602 61.300 0.019 0.000 1.478 170 I CB -1.482 36.526 38.000 0.014 0.000 1.097 170 I HN 0.503 nan 8.210 nan 0.000 0.455 171 G N 2.516 111.334 108.800 0.029 0.000 2.600 171 G HA2 -0.209 3.756 3.960 0.009 0.000 0.251 171 G HA3 -0.209 3.756 3.960 0.009 0.000 0.251 171 G C -0.015 174.903 174.900 0.030 0.000 1.142 171 G CA -0.423 44.692 45.100 0.026 0.000 0.994 171 G HN 0.333 nan 8.290 nan 0.000 0.511 172 K N 0.154 120.583 120.400 0.048 0.000 2.118 172 K HA 0.363 4.688 4.320 0.009 0.000 0.254 172 K C 0.046 176.694 176.600 0.079 0.000 0.961 172 K CA -1.033 55.289 56.287 0.059 0.000 0.876 172 K CB 0.850 33.389 32.500 0.065 0.000 1.077 172 K HN 0.175 nan 8.250 nan 0.000 0.440 173 N N 2.026 120.782 118.700 0.093 0.000 2.399 173 N HA 0.036 4.781 4.740 0.009 0.000 0.259 173 N C -0.802 174.796 175.510 0.146 0.000 1.160 173 N CA 0.019 53.145 53.050 0.126 0.000 0.946 173 N CB 0.935 39.498 38.487 0.125 0.000 1.156 173 N HN 0.231 nan 8.380 nan 0.000 0.489 174 V N 4.269 124.264 119.914 0.135 0.000 2.630 174 V HA 0.575 4.701 4.120 0.009 0.000 0.305 174 V C -0.319 175.845 176.094 0.117 0.000 1.046 174 V CA -0.693 61.677 62.300 0.117 0.000 0.934 174 V CB 1.426 33.306 31.823 0.096 0.000 1.003 174 V HN 0.441 nan 8.190 nan 0.000 0.451 175 I N 5.598 126.219 120.570 0.085 0.000 2.608 175 I HA 0.515 4.690 4.170 0.009 0.000 0.295 175 I C -1.095 175.048 176.117 0.044 0.000 1.049 175 I CA -0.915 60.416 61.300 0.052 0.000 1.063 175 I CB 2.377 40.382 38.000 0.008 0.000 1.248 175 I HN 0.324 nan 8.210 nan 0.000 0.424 176 V N 4.947 124.892 119.914 0.053 0.000 2.407 176 V HA 0.423 4.549 4.120 0.009 0.000 0.291 176 V C -0.150 175.969 176.094 0.040 0.000 1.018 176 V CA -0.533 61.817 62.300 0.083 0.000 0.842 176 V CB 1.380 33.308 31.823 0.175 0.000 0.996 176 V HN 0.976 nan 8.190 nan 0.000 0.426 177 C N 2.345 121.658 119.300 0.022 0.000 2.913 177 C HA 1.123 5.589 4.460 0.009 0.000 0.322 177 C C 0.434 175.397 174.990 -0.045 0.000 1.292 177 C CA -0.079 58.956 59.018 0.029 0.000 1.649 177 C CB 1.176 28.941 27.740 0.041 0.000 2.139 177 C HN 1.529 nan 8.230 nan 0.000 0.475 178 G N -0.412 108.378 108.800 -0.016 0.000 2.352 178 G HA2 0.556 4.522 3.960 0.009 0.000 0.283 178 G HA3 0.556 4.522 3.960 0.009 0.000 0.283 178 G C -0.530 174.328 174.900 -0.069 0.000 1.308 178 G CA 0.041 45.030 45.100 -0.185 0.000 0.892 178 G HN 1.735 nan 8.290 nan 0.000 0.504 179 G N -1.205 107.545 108.800 -0.083 0.000 2.511 179 G HA2 0.607 4.573 3.960 0.009 0.000 0.316 179 G HA3 0.607 4.573 3.960 0.009 0.000 0.316 179 G C 0.242 175.031 174.900 -0.185 0.000 1.210 179 G CA 0.414 45.401 45.100 -0.189 0.000 0.969 179 G HN 1.065 nan 8.290 nan 0.000 0.492 180 T N 0.110 114.479 114.554 -0.308 0.000 2.866 180 T HA 0.351 4.706 4.350 0.009 0.000 0.293 180 T C 1.526 176.220 174.700 -0.010 0.000 1.005 180 T CA 1.524 63.597 62.100 -0.045 0.000 1.162 180 T CB 0.520 69.390 68.868 0.003 0.000 0.968 180 T HN 1.861 nan 8.240 nan 0.000 0.530 181 G N 2.500 111.322 108.800 0.038 0.000 2.148 181 G HA2 -0.337 3.629 3.960 0.009 0.000 0.254 181 G HA3 -0.337 3.629 3.960 0.009 0.000 0.254 181 G C 1.104 176.012 174.900 0.014 0.000 0.981 181 G CA 0.636 45.743 45.100 0.012 0.000 0.670 181 G HN 1.011 nan 8.290 nan 0.000 0.528 182 S N -1.025 114.693 115.700 0.031 0.000 2.461 182 S HA 0.397 4.873 4.470 0.009 0.000 0.228 182 S C 2.099 176.737 174.600 0.063 0.000 1.005 182 S CA 1.408 59.629 58.200 0.034 0.000 0.942 182 S CB 0.252 63.454 63.200 0.004 0.000 0.776 182 S HN 2.339 nan 8.310 nan 0.000 0.514 183 G N 1.199 110.050 108.800 0.085 0.000 2.148 183 G HA2 -0.188 3.777 3.960 0.009 0.000 0.157 183 G HA3 -0.188 3.777 3.960 0.009 0.000 0.157 183 G C 0.625 175.623 174.900 0.164 0.000 1.012 183 G CA 0.130 45.311 45.100 0.136 0.000 0.677 183 G HN 0.468 nan 8.290 nan 0.000 0.506 184 K N -0.101 120.374 120.400 0.125 0.000 2.032 184 K HA -0.070 4.255 4.320 0.009 0.000 0.209 184 K C 2.514 179.194 176.600 0.133 0.000 1.048 184 K CA 1.902 58.270 56.287 0.135 0.000 0.927 184 K CB -0.365 32.195 32.500 0.100 0.000 0.712 184 K HN 0.310 nan 8.250 nan 0.000 0.441 185 T N 0.935 115.548 114.554 0.099 0.000 2.708 185 T HA -0.117 4.238 4.350 0.009 0.000 0.266 185 T C 2.010 176.754 174.700 0.072 0.000 1.037 185 T CA 1.825 63.963 62.100 0.064 0.000 1.146 185 T CB -0.432 68.469 68.868 0.055 0.000 0.865 185 T HN 0.272 nan 8.240 nan 0.000 0.435 186 T N 0.973 115.609 114.554 0.136 0.000 2.833 186 T HA -0.103 4.252 4.350 0.009 0.000 0.269 186 T C 1.591 176.374 174.700 0.139 0.000 1.054 186 T CA 1.069 63.292 62.100 0.205 0.000 1.135 186 T CB -0.411 68.655 68.868 0.330 0.000 0.869 186 T HN 0.411 nan 8.240 nan 0.000 0.466 187 Y N 2.566 122.810 120.300 -0.093 0.000 2.109 187 Y HA -0.051 4.504 4.550 0.008 0.000 0.285 187 Y C 2.160 177.905 175.900 -0.258 0.000 1.131 187 Y CA 0.894 58.744 58.100 -0.417 0.000 1.121 187 Y CB -0.692 37.572 38.460 -0.327 0.000 0.987 187 Y HN 0.325 nan 8.280 nan 0.000 0.495 188 I N -1.217 119.251 120.570 -0.171 0.000 2.335 188 I HA -0.283 3.892 4.170 0.009 0.000 0.251 188 I C 2.065 178.047 176.117 -0.225 0.000 1.129 188 I CA 1.756 62.925 61.300 -0.218 0.000 1.402 188 I CB -0.505 37.445 38.000 -0.082 0.000 1.069 188 I HN 0.090 nan 8.210 nan 0.000 0.424 189 K N 1.795 122.093 120.400 -0.169 0.000 1.985 189 K HA -0.142 4.184 4.320 0.009 0.000 0.210 189 K C 2.484 178.989 176.600 -0.158 0.000 1.047 189 K CA 2.186 58.382 56.287 -0.151 0.000 0.932 189 K CB -0.338 32.113 32.500 -0.081 0.000 0.716 189 K HN 0.605 nan 8.250 nan 0.000 0.439 190 S N 0.725 116.325 115.700 -0.167 0.000 2.419 190 S HA -0.096 4.379 4.470 0.009 0.000 0.233 190 S C 1.235 175.696 174.600 -0.231 0.000 1.016 190 S CA 0.469 58.592 58.200 -0.127 0.000 0.974 190 S CB -0.354 62.786 63.200 -0.099 0.000 0.786 190 S HN 0.011 nan 8.310 nan 0.000 0.492 194 F N 1.775 121.621 119.950 -0.173 0.000 2.773 194 F HA 0.328 4.860 4.527 0.007 0.000 0.304 194 F C 0.858 176.629 175.800 -0.048 0.000 1.129 194 F CA 0.180 58.107 58.000 -0.121 0.000 1.378 194 F CB 0.341 39.262 39.000 -0.131 0.000 1.095 194 F HN -0.155 nan 8.300 nan 0.000 0.565 195 I N 2.533 123.154 120.570 0.084 0.000 2.371 195 I HA 0.208 4.384 4.170 0.009 0.000 0.290 195 I C -2.179 174.057 176.117 0.198 0.000 1.028 195 I CA -2.158 59.234 61.300 0.153 0.000 1.345 195 I CB 0.598 38.692 38.000 0.158 0.000 1.407 195 I HN -0.269 nan 8.210 nan 0.000 0.501 196 P HA -0.055 nan 4.420 nan 0.000 0.264 196 P C 0.333 177.723 177.300 0.150 0.000 1.183 196 P CA -0.051 63.110 63.100 0.102 0.000 0.763 196 P CB 0.430 32.178 31.700 0.081 0.000 0.807 197 K N 2.110 122.509 120.400 -0.001 0.000 2.442 197 K HA -0.154 4.172 4.320 0.009 0.000 0.198 197 K C 0.516 177.177 176.600 0.102 0.000 1.044 197 K CA 1.505 57.748 56.287 -0.074 0.000 0.948 197 K CB -0.223 32.215 32.500 -0.103 0.000 0.762 197 K HN 0.279 nan 8.250 nan 0.000 0.472 198 E N 1.332 121.596 120.200 0.107 0.000 2.502 198 E HA 0.036 4.392 4.350 0.009 0.000 0.194 198 E C -0.378 176.299 176.600 0.128 0.000 1.062 198 E CA 0.272 56.732 56.400 0.101 0.000 0.867 198 E CB 0.216 29.953 29.700 0.062 0.000 0.888 198 E HN 0.293 nan 8.360 nan 0.000 0.510 199 E N 1.371 121.684 120.200 0.188 0.000 2.289 199 E HA 0.094 4.450 4.350 0.009 0.000 0.278 199 E C -0.099 176.584 176.600 0.138 0.000 1.032 199 E CA -0.256 56.229 56.400 0.141 0.000 0.854 199 E CB 0.964 30.733 29.700 0.116 0.000 1.046 199 E HN 0.078 nan 8.360 nan 0.000 0.409 200 R N 3.691 124.244 120.500 0.089 0.000 2.316 200 R HA 0.243 4.589 4.340 0.009 0.000 0.314 200 R C -0.337 176.009 176.300 0.078 0.000 1.069 200 R CA -0.101 56.050 56.100 0.085 0.000 0.959 200 R CB 0.170 30.504 30.300 0.056 0.000 0.987 200 R HN 0.457 nan 8.270 nan 0.000 0.446 201 I N 6.369 127.002 120.570 0.106 0.000 2.404 201 I HA 0.341 4.517 4.170 0.009 0.000 0.293 201 I C -0.162 176.058 176.117 0.172 0.000 0.992 201 I CA -0.765 60.608 61.300 0.121 0.000 1.149 201 I CB 1.879 39.957 38.000 0.130 0.000 1.315 201 I HN 0.510 nan 8.210 nan 0.000 0.446 202 I N 5.176 125.828 120.570 0.138 0.000 2.436 202 I HA 0.319 4.495 4.170 0.009 0.000 0.289 202 I C -0.172 176.012 176.117 0.113 0.000 1.010 202 I CA -0.316 61.055 61.300 0.117 0.000 1.098 202 I CB 2.055 40.096 38.000 0.068 0.000 1.266 202 I HN 0.580 nan 8.210 nan 0.000 0.434 203 S N 6.466 122.238 115.700 0.120 0.000 2.578 203 S HA 0.810 5.286 4.470 0.009 0.000 0.301 203 S C -0.658 173.917 174.600 -0.042 0.000 1.091 203 S CA -0.769 57.465 58.200 0.057 0.000 1.032 203 S CB 2.293 65.556 63.200 0.104 0.000 1.064 203 S HN 0.460 nan 8.310 nan 0.000 0.508 204 I N 1.622 122.175 120.570 -0.029 0.000 2.476 204 I HA 0.427 4.602 4.170 0.009 0.000 0.281 204 I C -0.388 175.774 176.117 0.075 0.000 1.040 204 I CA -0.191 61.116 61.300 0.012 0.000 1.094 204 I CB 1.417 39.462 38.000 0.074 0.000 1.219 204 I HN 0.749 nan 8.210 nan 0.000 0.450 205 E N 3.454 123.627 120.200 -0.045 0.000 2.423 205 E HA 0.317 4.673 4.350 0.009 0.000 0.269 205 E C -0.346 176.105 176.600 -0.248 0.000 0.948 205 E CA -0.756 55.627 56.400 -0.028 0.000 0.802 205 E CB 2.140 31.815 29.700 -0.042 0.000 1.339 205 E HN 0.385 nan 8.360 nan 0.000 0.445 206 D N -0.348 119.832 120.400 -0.366 0.000 2.490 206 D HA 0.052 4.697 4.640 0.009 0.000 0.244 206 D C -0.231 175.985 176.300 -0.140 0.000 0.979 206 D CA 0.925 54.541 54.000 -0.640 0.000 0.924 206 D CB 0.712 41.145 40.800 -0.611 0.000 1.075 206 D HN 0.268 nan 8.370 nan 0.000 0.488 207 T N 0.697 115.244 114.554 -0.011 0.000 2.829 207 T HA 0.219 4.575 4.350 0.009 0.000 0.280 207 T C -0.462 174.348 174.700 0.183 0.000 0.999 207 T CA -0.612 61.520 62.100 0.053 0.000 0.983 207 T CB 2.422 71.298 68.868 0.014 0.000 0.968 207 T HN -0.061 nan 8.240 nan 0.000 0.446 208 E N 2.025 122.344 120.200 0.198 0.000 2.328 208 E HA 0.032 4.387 4.350 0.009 0.000 0.265 208 E C 0.300 176.991 176.600 0.153 0.000 1.057 208 E CA 0.469 57.055 56.400 0.310 0.000 0.916 208 E CB 0.383 30.177 29.700 0.156 0.000 0.993 208 E HN 0.690 nan 8.360 nan 0.000 0.446 209 E N 3.300 123.578 120.200 0.131 0.000 2.583 209 E HA 0.147 4.503 4.350 0.009 0.000 0.204 209 E C 0.004 176.608 176.600 0.006 0.000 0.860 209 E CA -0.230 56.203 56.400 0.055 0.000 1.473 209 E CB 0.427 30.151 29.700 0.040 0.000 1.469 209 E HN 0.489 nan 8.360 nan 0.000 0.788 210 I N 2.787 123.343 120.570 -0.025 0.000 2.533 210 I HA 0.050 4.225 4.170 0.009 0.000 0.284 210 I C -0.162 175.829 176.117 -0.211 0.000 1.109 210 I CA -0.194 60.999 61.300 -0.178 0.000 1.412 210 I CB 0.780 38.607 38.000 -0.289 0.000 1.396 210 I HN -0.185 nan 8.210 nan 0.000 0.543 211 V N 6.844 126.587 119.914 -0.286 0.000 2.881 211 V HA 0.422 4.548 4.120 0.009 0.000 0.316 211 V C -0.634 175.223 176.094 -0.396 0.000 1.070 211 V CA -0.667 61.528 62.300 -0.176 0.000 0.976 211 V CB 1.910 33.682 31.823 -0.085 0.000 1.038 211 V HN 0.351 nan 8.190 nan 0.000 0.446 212 F N 1.712 121.522 119.950 -0.233 0.000 2.434 212 F HA 0.506 5.039 4.527 0.009 0.000 0.367 212 F C 0.865 176.548 175.800 -0.195 0.000 1.093 212 F CA -0.623 57.208 58.000 -0.281 0.000 1.085 212 F CB 1.320 39.888 39.000 -0.720 0.000 1.322 212 F HN 0.379 nan 8.300 nan 0.000 0.452 213 K N 0.804 121.136 120.400 -0.113 0.000 2.355 213 K HA 0.169 4.494 4.320 0.009 0.000 0.198 213 K C 0.591 176.947 176.600 -0.407 0.000 1.039 213 K CA 0.250 56.373 56.287 -0.274 0.000 1.075 213 K CB 0.467 32.712 32.500 -0.426 0.000 0.870 213 K HN 0.597 nan 8.250 nan 0.000 0.540 214 H N -0.834 118.217 119.070 -0.031 0.000 3.170 214 H HA 0.199 4.761 4.556 0.009 0.000 0.264 214 H C -0.067 175.025 175.328 -0.393 0.000 1.113 214 H CA 0.048 55.961 56.048 -0.226 0.000 1.194 214 H CB 0.886 30.429 29.762 -0.365 0.000 1.553 214 H HN 0.080 nan 8.280 nan 0.000 0.538 215 H N 0.491 119.670 119.070 0.180 0.000 2.600 215 H HA 0.303 4.865 4.556 0.010 0.000 0.357 215 H C 0.318 175.794 175.328 0.246 0.000 1.106 215 H CA -0.370 55.800 56.048 0.203 0.000 1.193 215 H CB 2.690 32.604 29.762 0.253 0.000 1.594 215 H HN 0.053 nan 8.280 nan 0.000 0.526 216 K N 0.740 121.331 120.400 0.318 0.000 2.370 216 K HA 0.021 4.347 4.320 0.009 0.000 0.194 216 K C 0.436 177.137 176.600 0.169 0.000 1.070 216 K CA 0.013 56.450 56.287 0.252 0.000 0.998 216 K CB 0.673 33.245 32.500 0.121 0.000 0.911 216 K HN 0.218 nan 8.250 nan 0.000 0.533 217 N N 1.179 119.993 118.700 0.190 0.000 2.501 217 N HA 0.100 4.846 4.740 0.009 0.000 0.245 217 N C -1.563 174.016 175.510 0.114 0.000 0.974 217 N CA -0.389 52.694 53.050 0.055 0.000 0.941 217 N CB 0.335 38.858 38.487 0.061 0.000 1.122 217 N HN 0.048 nan 8.380 nan 0.000 0.507 218 Y N -0.763 119.452 120.300 -0.142 0.000 2.677 218 Y HA 0.604 5.160 4.550 0.010 0.000 0.334 218 Y C -1.583 174.168 175.900 -0.248 0.000 1.196 218 Y CA -0.956 57.000 58.100 -0.241 0.000 1.059 218 Y CB 0.774 38.902 38.460 -0.553 0.000 1.315 218 Y HN 0.114 nan 8.280 nan 0.000 0.455 219 T N 2.308 116.826 114.554 -0.060 0.000 2.971 219 T HA 0.373 4.729 4.350 0.009 0.000 0.304 219 T C -1.258 173.469 174.700 0.044 0.000 1.038 219 T CA -0.842 61.217 62.100 -0.068 0.000 1.007 219 T CB 1.831 70.667 68.868 -0.053 0.000 1.055 219 T HN 0.669 nan 8.240 nan 0.000 0.451 220 Q N 2.079 121.915 119.800 0.062 0.000 2.241 220 Q HA 0.710 5.055 4.340 0.009 0.000 0.254 220 Q C -0.881 175.040 176.000 -0.131 0.000 0.917 220 Q CA -0.648 55.142 55.803 -0.022 0.000 0.919 220 Q CB 1.695 30.493 28.738 0.101 0.000 1.237 220 Q HN 0.474 nan 8.270 nan 0.000 0.434 221 L N 2.804 123.821 121.223 -0.343 0.000 2.386 221 L HA 0.613 4.959 4.340 0.009 0.000 0.271 221 L C -1.153 175.457 176.870 -0.434 0.000 0.993 221 L CA -0.692 54.041 54.840 -0.179 0.000 0.819 221 L CB 1.126 43.165 42.059 -0.035 0.000 1.294 221 L HN 0.560 nan 8.230 nan 0.000 0.414 222 F N 2.058 122.072 119.950 0.107 0.000 2.563 222 F HA 0.614 5.147 4.527 0.009 0.000 0.316 222 F C -0.129 175.740 175.800 0.116 0.000 1.076 222 F CA -0.763 57.268 58.000 0.052 0.000 0.921 222 F CB 1.944 40.934 39.000 -0.017 0.000 1.209 222 F HN 0.221 nan 8.300 nan 0.000 0.462 223 F N -0.144 119.915 119.950 0.182 0.000 2.579 223 F HA 1.041 5.573 4.527 0.009 0.000 0.324 223 F C -0.221 175.632 175.800 0.088 0.000 1.058 223 F CA -1.514 56.548 58.000 0.103 0.000 0.944 223 F CB 1.786 40.820 39.000 0.057 0.000 1.245 223 F HN 0.722 nan 8.300 nan 0.000 0.477 224 G N -0.473 108.472 108.800 0.241 0.000 2.340 224 G HA2 0.546 4.512 3.960 0.009 0.000 0.298 224 G HA3 0.546 4.512 3.960 0.009 0.000 0.298 224 G C -0.301 174.652 174.900 0.088 0.000 1.498 224 G CA 0.136 45.302 45.100 0.110 0.000 0.847 224 G HN 1.923 nan 8.290 nan 0.000 0.594 225 G N 0.853 109.681 108.800 0.046 0.000 2.629 225 G HA2 -0.365 3.601 3.960 0.009 0.000 0.313 225 G HA3 -0.365 3.601 3.960 0.009 0.000 0.313 225 G C 1.116 176.042 174.900 0.043 0.000 1.217 225 G CA 0.938 46.050 45.100 0.020 0.000 0.994 225 G HN 1.279 nan 8.290 nan 0.000 0.549 226 N N 0.905 119.624 118.700 0.032 0.000 2.463 226 N HA 0.059 4.805 4.740 0.009 0.000 0.181 226 N C 0.624 176.164 175.510 0.051 0.000 1.078 226 N CA 0.664 53.734 53.050 0.035 0.000 0.902 226 N CB 0.405 38.905 38.487 0.021 0.000 0.970 226 N HN 0.390 nan 8.380 nan 0.000 0.451 227 I N 2.638 123.255 120.570 0.078 0.000 2.301 227 I HA 0.061 4.237 4.170 0.009 0.000 0.292 227 I C 1.142 177.341 176.117 0.137 0.000 1.046 227 I CA -0.221 61.140 61.300 0.101 0.000 1.282 227 I CB 0.009 38.086 38.000 0.127 0.000 1.409 227 I HN -0.086 nan 8.210 nan 0.000 0.484 228 T N 1.530 116.116 114.554 0.053 0.000 2.816 228 T HA 0.143 4.499 4.350 0.009 0.000 0.282 228 T C 1.278 175.848 174.700 -0.217 0.000 0.993 228 T CA -0.383 61.690 62.100 -0.046 0.000 0.994 228 T CB 1.532 70.362 68.868 -0.063 0.000 1.025 228 T HN 0.498 nan 8.240 nan 0.000 0.529 229 S N 0.054 115.401 115.700 -0.589 0.000 2.402 229 S HA -0.019 4.456 4.470 0.009 0.000 0.229 229 S C 2.294 176.703 174.600 -0.318 0.000 1.021 229 S CA 0.975 58.680 58.200 -0.825 0.000 0.974 229 S CB -1.157 61.378 63.200 -1.109 0.000 0.800 229 S HN 0.875 nan 8.310 nan 0.000 0.484 230 A N 1.519 124.218 122.820 -0.201 0.000 1.933 230 A HA -0.090 4.236 4.320 0.009 0.000 0.218 230 A C 1.913 179.463 177.584 -0.056 0.000 1.175 230 A CA 1.692 53.676 52.037 -0.089 0.000 0.628 230 A CB -0.752 18.222 19.000 -0.043 0.000 0.814 230 A HN 0.559 nan 8.150 nan 0.000 0.444 231 D N -0.149 120.221 120.400 -0.051 0.000 2.092 231 D HA -0.153 4.493 4.640 0.009 0.000 0.193 231 D C 2.106 178.404 176.300 -0.004 0.000 0.994 231 D CA 1.755 55.747 54.000 -0.013 0.000 0.828 231 D CB -0.540 40.267 40.800 0.011 0.000 0.963 231 D HN 0.452 nan 8.370 nan 0.000 0.450 232 C N 0.548 119.847 119.300 -0.002 0.000 2.429 232 C HA -0.093 4.373 4.460 0.009 0.000 0.277 232 C C 2.761 177.750 174.990 -0.002 0.000 1.262 232 C CA -0.077 58.954 59.018 0.021 0.000 1.733 232 C CB -1.026 26.754 27.740 0.067 0.000 2.010 232 C HN 0.311 nan 8.230 nan 0.000 0.483 233 L N 1.495 122.703 121.223 -0.026 0.000 2.046 233 L HA -0.139 4.206 4.340 0.009 0.000 0.208 233 L C 2.509 179.360 176.870 -0.031 0.000 1.077 233 L CA 1.963 56.788 54.840 -0.026 0.000 0.747 233 L CB -0.697 41.346 42.059 -0.026 0.000 0.896 233 L HN 0.297 nan 8.230 nan 0.000 0.432 234 K N -1.498 118.887 120.400 -0.026 0.000 2.057 234 K HA -0.181 4.144 4.320 0.009 0.000 0.207 234 K C 2.368 178.958 176.600 -0.016 0.000 1.049 234 K CA 1.517 57.790 56.287 -0.023 0.000 0.931 234 K CB -0.266 32.226 32.500 -0.013 0.000 0.714 234 K HN 0.356 nan 8.250 nan 0.000 0.440 235 S N 0.193 115.890 115.700 -0.005 0.000 2.356 235 S HA -0.201 4.274 4.470 0.009 0.000 0.223 235 S C 2.216 176.815 174.600 -0.001 0.000 1.032 235 S CA 1.386 59.588 58.200 0.003 0.000 1.005 235 S CB -0.697 62.512 63.200 0.015 0.000 0.867 235 S HN 0.618 nan 8.310 nan 0.000 0.449 236 C N 1.410 120.707 119.300 -0.005 0.000 2.385 236 C HA -0.129 4.337 4.460 0.009 0.000 0.275 236 C C 2.356 177.338 174.990 -0.014 0.000 1.207 236 C CA 1.298 60.312 59.018 -0.007 0.000 1.760 236 C CB -1.747 25.985 27.740 -0.014 0.000 2.051 236 C HN 0.572 nan 8.230 nan 0.000 0.467 237 L N 0.752 121.953 121.223 -0.036 0.000 2.353 237 L HA 0.050 4.396 4.340 0.009 0.000 0.220 237 L C 1.845 178.710 176.870 -0.009 0.000 1.133 237 L CA 1.458 56.274 54.840 -0.040 0.000 0.798 237 L CB -0.878 41.141 42.059 -0.067 0.000 0.922 237 L HN 0.386 nan 8.230 nan 0.000 0.445 241 P HA 0.319 nan 4.420 nan 0.000 0.276 241 P C -0.620 176.737 177.300 0.096 0.000 1.261 241 P CA -0.144 63.019 63.100 0.105 0.000 0.800 241 P CB 1.353 33.133 31.700 0.134 0.000 1.066 242 D N -0.757 119.682 120.400 0.065 0.000 2.525 242 D HA 0.089 4.735 4.640 0.009 0.000 0.248 242 D C 0.409 176.718 176.300 0.014 0.000 1.000 242 D CA 0.853 54.856 54.000 0.004 0.000 0.923 242 D CB 0.542 41.352 40.800 0.017 0.000 1.101 242 D HN 0.228 nan 8.370 nan 0.000 0.493 243 R N 0.357 120.902 120.500 0.075 0.000 2.807 243 R HA 0.609 4.955 4.340 0.009 0.000 0.276 243 R C -0.511 175.871 176.300 0.138 0.000 0.979 243 R CA -0.624 55.536 56.100 0.100 0.000 0.928 243 R CB 2.128 32.448 30.300 0.032 0.000 1.191 243 R HN -0.047 nan 8.270 nan 0.000 0.471 244 I N 3.126 123.787 120.570 0.152 0.000 2.478 244 I HA 0.434 4.609 4.170 0.009 0.000 0.287 244 I C -0.173 175.998 176.117 0.089 0.000 1.042 244 I CA -0.629 60.737 61.300 0.111 0.000 1.067 244 I CB 1.995 40.042 38.000 0.079 0.000 1.233 244 I HN 0.323 nan 8.210 nan 0.000 0.431 245 I N 6.896 127.501 120.570 0.059 0.000 2.328 245 I HA 0.266 4.442 4.170 0.009 0.000 0.287 245 I C -0.700 175.433 176.117 0.027 0.000 1.012 245 I CA -0.659 60.657 61.300 0.027 0.000 1.195 245 I CB 1.640 39.625 38.000 -0.025 0.000 1.350 245 I HN 0.335 nan 8.210 nan 0.000 0.464 246 L N 6.606 127.847 121.223 0.030 0.000 2.264 246 L HA 0.482 4.827 4.340 0.009 0.000 0.287 246 L C 1.224 178.090 176.870 -0.006 0.000 1.039 246 L CA 0.260 55.108 54.840 0.014 0.000 0.829 246 L CB 1.208 43.263 42.059 -0.007 0.000 1.211 246 L HN 0.692 nan 8.230 nan 0.000 0.427 247 G N 3.937 112.749 108.800 0.020 0.000 2.681 247 G HA2 -0.273 3.693 3.960 0.009 0.000 0.220 247 G HA3 -0.273 3.693 3.960 0.009 0.000 0.220 247 G C 0.348 175.248 174.900 0.001 0.000 1.210 247 G CA 1.050 46.160 45.100 0.018 0.000 0.783 247 G HN 0.648 nan 8.290 nan 0.000 0.609 248 E N -1.091 119.115 120.200 0.009 0.000 2.347 248 E HA 0.363 4.719 4.350 0.009 0.000 0.285 248 E C -1.270 175.277 176.600 -0.087 0.000 0.925 248 E CA -0.961 55.409 56.400 -0.049 0.000 0.779 248 E CB 1.115 30.787 29.700 -0.045 0.000 1.233 248 E HN -0.033 nan 8.360 nan 0.000 0.414 249 L N 4.147 125.270 121.223 -0.167 0.000 2.380 249 L HA 0.366 4.712 4.340 0.009 0.000 0.273 249 L C 0.840 177.628 176.870 -0.136 0.000 1.138 249 L CA 0.783 55.506 54.840 -0.195 0.000 0.832 249 L CB 0.640 42.530 42.059 -0.282 0.000 1.124 249 L HN 0.762 nan 8.230 nan 0.000 0.454 250 R N 0.986 121.424 120.500 -0.103 0.000 2.792 250 R HA 0.349 4.695 4.340 0.009 0.000 0.100 250 R C 1.299 177.571 176.300 -0.047 0.000 0.904 250 R CA 0.183 56.242 56.100 -0.069 0.000 0.707 250 R CB -0.130 30.148 30.300 -0.037 0.000 0.663 250 R HN 0.683 nan 8.270 nan 0.000 0.354 251 S N 0.308 115.992 115.700 -0.027 0.000 2.303 251 S HA -0.042 4.433 4.470 0.009 0.000 0.170 251 S C 1.889 176.501 174.600 0.020 0.000 1.226 251 S CA 0.971 59.169 58.200 -0.003 0.000 1.750 251 S CB -0.787 62.416 63.200 0.005 0.000 0.714 251 S HN 0.331 nan 8.310 nan 0.000 0.383 252 S N 2.321 118.035 115.700 0.024 0.000 2.402 252 S HA -0.147 4.328 4.470 0.009 0.000 0.233 252 S C 1.861 176.513 174.600 0.086 0.000 1.030 252 S CA 1.703 59.938 58.200 0.059 0.000 1.003 252 S CB -0.818 62.405 63.200 0.038 0.000 0.813 252 S HN 0.670 nan 8.310 nan 0.000 0.477 253 E N 1.940 122.154 120.200 0.024 0.000 2.219 253 E HA -0.120 4.235 4.350 0.009 0.000 0.198 253 E C 2.147 178.826 176.600 0.132 0.000 0.998 253 E CA 0.986 57.402 56.400 0.027 0.000 0.818 253 E CB -0.482 29.172 29.700 -0.076 0.000 0.741 253 E HN 0.525 nan 8.360 nan 0.000 0.477 254 A N 0.917 123.818 122.820 0.134 0.000 1.869 254 A HA -0.303 4.023 4.320 0.009 0.000 0.218 254 A C 2.169 180.019 177.584 0.444 0.000 1.203 254 A CA 1.956 54.135 52.037 0.237 0.000 0.638 254 A CB -1.117 17.969 19.000 0.144 0.000 0.831 254 A HN 0.433 nan 8.150 nan 0.000 0.450 255 Y N 1.116 121.568 120.300 0.254 0.000 2.181 255 Y HA -0.186 4.370 4.550 0.010 0.000 0.288 255 Y C 2.017 178.074 175.900 0.262 0.000 1.146 255 Y CA 1.823 60.091 58.100 0.279 0.000 1.164 255 Y CB -0.275 38.291 38.460 0.176 0.000 0.982 255 Y HN 0.420 nan 8.280 nan 0.000 0.515 256 D N -0.768 119.680 120.400 0.080 0.000 2.178 256 D HA -0.200 4.446 4.640 0.009 0.000 0.202 256 D C 2.013 178.305 176.300 -0.013 0.000 0.974 256 D CA 1.188 55.160 54.000 -0.047 0.000 0.841 256 D CB -0.515 40.300 40.800 0.026 0.000 0.953 256 D HN 0.390 nan 8.370 nan 0.000 0.478 257 F N 1.351 121.293 119.950 -0.013 0.000 2.102 257 F HA -0.266 4.267 4.527 0.009 0.000 0.298 257 F C 2.266 178.077 175.800 0.020 0.000 1.105 257 F CA 1.027 59.043 58.000 0.026 0.000 1.239 257 F CB -0.680 38.393 39.000 0.121 0.000 0.991 257 F HN -0.111 nan 8.300 nan 0.000 0.474 258 Y N 2.064 122.290 120.300 -0.123 0.000 2.040 258 Y HA -0.358 4.197 4.550 0.009 0.000 0.275 258 Y C 2.361 177.961 175.900 -0.500 0.000 1.171 258 Y CA 2.378 60.215 58.100 -0.438 0.000 1.123 258 Y CB -1.237 37.021 38.460 -0.337 0.000 0.963 258 Y HN 0.130 nan 8.280 nan 0.000 0.493 259 N N -0.007 118.339 118.700 -0.589 0.000 2.104 259 N HA -0.183 4.563 4.740 0.009 0.000 0.190 259 N C 2.024 177.262 175.510 -0.453 0.000 1.024 259 N CA 1.882 54.575 53.050 -0.596 0.000 0.853 259 N CB -0.862 37.351 38.487 -0.456 0.000 1.008 259 N HN 0.356 nan 8.380 nan 0.000 0.424 260 V N 1.554 121.234 119.914 -0.390 0.000 2.568 260 V HA -0.174 3.951 4.120 0.009 0.000 0.253 260 V C 2.278 178.172 176.094 -0.333 0.000 1.072 260 V CA 1.195 63.289 62.300 -0.343 0.000 1.084 260 V CB -0.489 31.124 31.823 -0.350 0.000 0.676 260 V HN 0.221 nan 8.190 nan 0.000 0.469 261 L N -1.214 119.736 121.223 -0.456 0.000 2.162 261 L HA -0.082 4.264 4.340 0.009 0.000 0.205 261 L C 2.395 179.076 176.870 -0.314 0.000 1.086 261 L CA 0.979 55.598 54.840 -0.368 0.000 0.778 261 L CB -0.596 41.195 42.059 -0.447 0.000 0.928 261 L HN 0.310 nan 8.230 nan 0.000 0.446 262 C N -0.336 118.694 119.300 -0.450 0.000 2.466 262 C HA -0.065 4.401 4.460 0.009 0.000 0.283 262 C C 2.644 177.481 174.990 -0.256 0.000 1.472 262 C CA 0.904 59.678 59.018 -0.407 0.000 1.765 262 C CB -1.405 25.948 27.740 -0.645 0.000 1.724 262 C HN 0.629 nan 8.230 nan 0.000 0.560 263 S N -0.338 115.238 115.700 -0.207 0.000 2.597 263 S HA 0.381 4.857 4.470 0.009 0.000 0.224 263 S C 1.444 176.001 174.600 -0.072 0.000 0.955 263 S CA 0.818 58.943 58.200 -0.126 0.000 0.933 263 S CB -0.291 62.845 63.200 -0.107 0.000 0.788 263 S HN 0.933 nan 8.310 nan 0.000 0.488 264 G N 1.231 109.983 108.800 -0.080 0.000 2.212 264 G HA2 -0.330 3.636 3.960 0.009 0.000 0.266 264 G HA3 -0.330 3.636 3.960 0.009 0.000 0.266 264 G C 0.103 174.985 174.900 -0.031 0.000 0.978 264 G CA 0.346 45.413 45.100 -0.055 0.000 0.632 264 G HN 0.779 nan 8.290 nan 0.000 0.537 265 H N 1.189 120.200 119.070 -0.098 0.000 3.152 265 H HA 0.131 4.693 4.556 0.009 0.000 0.319 265 H C 1.134 176.430 175.328 -0.054 0.000 0.994 265 H CA 1.336 57.338 56.048 -0.076 0.000 1.370 265 H CB 0.595 30.301 29.762 -0.093 0.000 1.322 265 H HN 0.368 nan 8.280 nan 0.000 0.590 266 K N 2.726 122.831 120.400 -0.492 0.000 2.440 266 K HA 0.035 4.361 4.320 0.009 0.000 0.270 266 K C 0.306 176.882 176.600 -0.040 0.000 0.980 266 K CA 0.518 56.660 56.287 -0.242 0.000 0.953 266 K CB 0.106 32.432 32.500 -0.289 0.000 0.925 266 K HN 0.808 nan 8.250 nan 0.000 0.497 267 G N 3.111 111.915 108.800 0.006 0.000 2.925 267 G HA2 -0.169 3.796 3.960 0.009 0.000 0.316 267 G HA3 -0.169 3.796 3.960 0.009 0.000 0.316 267 G C -0.467 174.501 174.900 0.113 0.000 0.265 267 G CA 0.613 45.750 45.100 0.061 0.000 1.208 267 G HN 0.531 nan 8.290 nan 0.000 0.208 268 T N 2.970 117.611 114.554 0.144 0.000 2.895 268 T HA 0.543 4.899 4.350 0.009 0.000 0.283 268 T C -0.342 174.462 174.700 0.172 0.000 1.014 268 T CA -0.455 61.754 62.100 0.182 0.000 1.037 268 T CB 1.749 70.758 68.868 0.234 0.000 1.006 268 T HN 0.573 nan 8.240 nan 0.000 0.468 269 L N 2.450 123.758 121.223 0.142 0.000 2.386 269 L HA 0.867 5.213 4.340 0.009 0.000 0.271 269 L C -0.439 176.475 176.870 0.074 0.000 0.993 269 L CA 0.037 54.934 54.840 0.095 0.000 0.819 269 L CB 2.060 44.141 42.059 0.038 0.000 1.294 269 L HN 0.733 nan 8.230 nan 0.000 0.414 270 T N 1.738 116.319 114.554 0.044 0.000 2.769 270 T HA 0.749 5.104 4.350 0.009 0.000 0.306 270 T C -1.205 173.473 174.700 -0.038 0.000 1.400 270 T CA 0.226 62.305 62.100 -0.035 0.000 1.007 270 T CB 1.408 70.173 68.868 -0.171 0.000 1.392 270 T HN 0.981 nan 8.240 nan 0.000 0.500 271 T N 0.954 115.470 114.554 -0.063 0.000 2.887 271 T HA 0.830 5.186 4.350 0.009 0.000 0.288 271 T C -1.185 173.468 174.700 -0.078 0.000 1.021 271 T CA -0.773 61.306 62.100 -0.034 0.000 1.000 271 T CB 1.580 70.450 68.868 0.003 0.000 1.034 271 T HN 0.656 nan 8.240 nan 0.000 0.467 272 L N 1.029 122.228 121.223 -0.040 0.000 2.466 272 L HA 0.501 4.846 4.340 0.009 0.000 0.258 272 L C -1.245 175.679 176.870 0.091 0.000 0.973 272 L CA -0.593 54.219 54.840 -0.046 0.000 0.826 272 L CB 2.153 44.156 42.059 -0.092 0.000 1.372 272 L HN 0.943 nan 8.230 nan 0.000 0.409 273 H N 3.450 122.502 119.070 -0.029 0.000 2.761 273 H HA 0.737 5.299 4.556 0.009 0.000 0.284 273 H C -0.620 174.705 175.328 -0.004 0.000 1.105 273 H CA -0.163 55.883 56.048 -0.003 0.000 1.352 273 H CB 0.901 30.667 29.762 0.007 0.000 1.423 273 H HN 0.758 nan 8.280 nan 0.000 0.464 274 A N 2.217 125.109 122.820 0.119 0.000 2.574 274 A HA 0.451 4.776 4.320 0.009 0.000 0.297 274 A C 1.048 178.696 177.584 0.106 0.000 1.062 274 A CA -0.222 51.854 52.037 0.065 0.000 0.686 274 A CB 1.106 20.106 19.000 0.001 0.000 1.285 274 A HN 0.751 nan 8.150 nan 0.000 0.403 275 G N 0.132 108.952 108.800 0.035 0.000 2.511 275 G HA2 0.377 4.343 3.960 0.009 0.000 0.217 275 G HA3 0.377 4.343 3.960 0.009 0.000 0.217 275 G C 0.583 175.275 174.900 -0.348 0.000 1.133 275 G CA 1.370 46.463 45.100 -0.012 0.000 0.792 275 G HN 1.949 nan 8.290 nan 0.000 0.539 276 S N -2.517 113.029 115.700 -0.257 0.000 2.636 276 S HA 0.459 4.935 4.470 0.009 0.000 0.266 276 S C 0.671 175.153 174.600 -0.197 0.000 1.147 276 S CA 0.449 58.431 58.200 -0.363 0.000 0.815 276 S CB 0.923 63.946 63.200 -0.295 0.000 1.119 276 S HN 0.093 nan 8.310 nan 0.000 0.470 277 S N 0.576 116.166 115.700 -0.184 0.000 2.377 277 S HA -0.234 4.242 4.470 0.009 0.000 0.224 277 S C 1.702 176.178 174.600 -0.207 0.000 1.042 277 S CA 2.462 60.507 58.200 -0.258 0.000 1.086 277 S CB -0.940 62.134 63.200 -0.211 0.000 0.995 277 S HN 0.810 nan 8.310 nan 0.000 0.428 278 E N 0.931 121.112 120.200 -0.032 0.000 2.118 278 E HA -0.140 4.216 4.350 0.009 0.000 0.195 278 E C 2.006 178.629 176.600 0.038 0.000 0.992 278 E CA 1.753 58.207 56.400 0.090 0.000 0.804 278 E CB -0.389 29.343 29.700 0.052 0.000 0.741 278 E HN 0.710 nan 8.360 nan 0.000 0.458 279 E N -0.720 119.459 120.200 -0.035 0.000 2.204 279 E HA -0.140 4.216 4.350 0.009 0.000 0.194 279 E C 1.840 178.402 176.600 -0.064 0.000 0.989 279 E CA 0.697 57.077 56.400 -0.034 0.000 0.824 279 E CB -0.087 29.585 29.700 -0.047 0.000 0.756 279 E HN 0.358 nan 8.360 nan 0.000 0.477 280 A N 0.713 123.446 122.820 -0.146 0.000 1.854 280 A HA -0.116 4.210 4.320 0.009 0.000 0.214 280 A C 1.854 179.282 177.584 -0.260 0.000 1.192 280 A CA 0.854 52.747 52.037 -0.241 0.000 0.611 280 A CB -0.843 17.928 19.000 -0.380 0.000 0.832 280 A HN 0.203 nan 8.150 nan 0.000 0.442 281 F N 0.250 120.096 119.950 -0.173 0.000 2.192 281 F HA -0.186 4.347 4.527 0.009 0.000 0.301 281 F C 2.084 177.751 175.800 -0.222 0.000 1.079 281 F CA 1.224 59.111 58.000 -0.187 0.000 1.303 281 F CB -0.262 38.657 39.000 -0.135 0.000 1.024 281 F HN 0.169 nan 8.300 nan 0.000 0.494 282 I N -0.851 119.739 120.570 0.033 0.000 2.400 282 I HA -0.172 4.003 4.170 0.009 0.000 0.248 282 I C 2.462 178.571 176.117 -0.014 0.000 1.109 282 I CA 0.686 61.999 61.300 0.022 0.000 1.425 282 I CB -0.340 37.720 38.000 0.100 0.000 1.094 282 I HN -0.060 nan 8.210 nan 0.000 0.425 283 R N 1.655 122.123 120.500 -0.053 0.000 2.096 283 R HA -0.081 4.265 4.340 0.009 0.000 0.235 283 R C 2.098 178.299 176.300 -0.165 0.000 1.127 283 R CA 1.530 57.590 56.100 -0.066 0.000 0.968 283 R CB -0.623 29.636 30.300 -0.069 0.000 0.861 283 R HN 0.292 nan 8.270 nan 0.000 0.440 284 L N -0.503 120.515 121.223 -0.342 0.000 2.141 284 L HA -0.054 4.291 4.340 0.009 0.000 0.209 284 L C 2.389 178.894 176.870 -0.608 0.000 1.094 284 L CA 1.217 55.675 54.840 -0.636 0.000 0.763 284 L CB -0.545 40.753 42.059 -1.267 0.000 0.908 284 L HN 0.309 nan 8.230 nan 0.000 0.437 285 A N -0.256 122.270 122.820 -0.489 0.000 1.898 285 A HA -0.117 4.209 4.320 0.009 0.000 0.216 285 A C 1.238 178.761 177.584 -0.101 0.000 1.181 285 A CA 0.820 52.603 52.037 -0.424 0.000 0.620 285 A CB -0.562 17.866 19.000 -0.952 0.000 0.819 285 A HN 0.368 nan 8.150 nan 0.000 0.442 289 S N 1.784 117.527 115.700 0.072 0.000 2.470 289 S HA 0.013 4.489 4.470 0.009 0.000 0.225 289 S C 1.832 176.440 174.600 0.012 0.000 1.006 289 S CA 1.183 59.408 58.200 0.040 0.000 0.934 289 S CB -0.014 63.265 63.200 0.131 0.000 0.778 289 S HN 0.794 nan 8.310 nan 0.000 0.517 290 S N 1.688 117.407 115.700 0.032 0.000 2.507 290 S HA -0.018 4.458 4.470 0.009 0.000 0.235 290 S C 0.405 175.012 174.600 0.012 0.000 0.988 290 S CA 0.243 58.456 58.200 0.021 0.000 0.944 290 S CB -0.520 62.698 63.200 0.030 0.000 0.762 290 S HN 0.477 nan 8.310 nan 0.000 0.526 291 N N 0.671 119.375 118.700 0.005 0.000 2.419 291 N HA 0.381 5.126 4.740 0.009 0.000 0.277 291 N C 0.810 176.275 175.510 -0.074 0.000 1.006 291 N CA 0.025 53.078 53.050 0.004 0.000 0.923 291 N CB 1.430 39.973 38.487 0.093 0.000 1.140 291 N HN 0.003 nan 8.380 nan 0.000 0.488 292 S N 3.065 118.743 115.700 -0.036 0.000 2.427 292 S HA -0.332 4.144 4.470 0.009 0.000 0.261 292 S C 1.475 176.017 174.600 -0.096 0.000 1.091 292 S CA 1.942 60.115 58.200 -0.046 0.000 1.251 292 S CB -0.939 62.257 63.200 -0.007 0.000 1.160 292 S HN 0.843 nan 8.310 nan 0.000 0.436 293 A N 0.233 123.001 122.820 -0.085 0.000 2.081 293 A HA 0.442 4.768 4.320 0.009 0.000 0.213 293 A C 1.355 178.701 177.584 -0.397 0.000 1.374 293 A CA 0.969 52.947 52.037 -0.099 0.000 1.203 293 A CB -0.913 18.153 19.000 0.110 0.000 0.786 293 A HN 0.605 nan 8.150 nan 0.000 0.535 294 A N -1.749 120.814 122.820 -0.428 0.000 2.474 294 A HA 0.456 4.781 4.320 0.009 0.000 0.221 294 A C 2.032 179.502 177.584 -0.189 0.000 1.298 294 A CA 1.126 52.866 52.037 -0.494 0.000 1.008 294 A CB -0.336 18.291 19.000 -0.620 0.000 1.217 294 A HN 0.712 nan 8.150 nan 0.000 0.553 295 R N 0.232 120.657 120.500 -0.125 0.000 2.136 295 R HA -0.292 4.054 4.340 0.009 0.000 0.242 295 R C 1.856 178.138 176.300 -0.030 0.000 1.131 295 R CA 2.986 59.052 56.100 -0.056 0.000 0.937 295 R CB -2.402 27.875 30.300 -0.039 0.000 0.863 295 R HN 1.145 nan 8.270 nan 0.000 0.435 296 N N -0.140 118.546 118.700 -0.023 0.000 2.567 296 N HA 0.436 5.182 4.740 0.009 0.000 0.195 296 N C 0.631 176.150 175.510 0.014 0.000 1.242 296 N CA 1.059 54.109 53.050 0.001 0.000 0.884 296 N CB -0.768 37.724 38.487 0.009 0.000 1.007 296 N HN 1.127 nan 8.380 nan 0.000 0.450 297 I N -0.767 119.805 120.570 0.005 0.000 2.412 297 I HA 0.849 5.025 4.170 0.009 0.000 0.296 297 I C 0.633 176.777 176.117 0.044 0.000 0.987 297 I CA -1.268 60.049 61.300 0.029 0.000 1.180 297 I CB 0.143 38.157 38.000 0.024 0.000 1.340 297 I HN 0.665 nan 8.210 nan 0.000 0.455 298 K N 3.375 123.810 120.400 0.058 0.000 2.270 298 K HA 0.476 4.802 4.320 0.009 0.000 0.276 298 K C 0.488 177.156 176.600 0.113 0.000 1.023 298 K CA -0.063 56.276 56.287 0.087 0.000 0.955 298 K CB 0.057 32.600 32.500 0.072 0.000 0.975 298 K HN 1.152 nan 8.250 nan 0.000 0.471 299 F N 2.131 122.082 119.950 0.002 0.000 2.161 299 F HA -0.131 4.402 4.527 0.010 0.000 0.300 299 F C 2.763 178.574 175.800 0.018 0.000 1.089 299 F CA 2.991 60.995 58.000 0.006 0.000 1.282 299 F CB -0.207 38.793 39.000 0.000 0.000 1.010 299 F HN 0.817 nan 8.300 nan 0.000 0.485 300 E N -0.211 120.064 120.200 0.124 0.000 2.150 300 E HA -0.111 4.245 4.350 0.009 0.000 0.193 300 E C 2.267 178.864 176.600 -0.005 0.000 0.985 300 E CA 1.409 57.836 56.400 0.045 0.000 0.814 300 E CB -1.489 28.255 29.700 0.073 0.000 0.752 300 E HN 0.612 nan 8.360 nan 0.000 0.466 301 S N 0.415 116.121 115.700 0.010 0.000 2.368 301 S HA 0.097 4.573 4.470 0.009 0.000 0.224 301 S C 2.259 176.846 174.600 -0.023 0.000 1.029 301 S CA 1.376 59.585 58.200 0.015 0.000 0.988 301 S CB -0.276 62.948 63.200 0.041 0.000 0.838 301 S HN 0.397 nan 8.310 nan 0.000 0.462 302 L N 0.552 121.716 121.223 -0.097 0.000 2.072 302 L HA -0.037 4.309 4.340 0.009 0.000 0.205 302 L C 2.398 179.260 176.870 -0.013 0.000 1.079 302 L CA 0.865 55.598 54.840 -0.177 0.000 0.752 302 L CB -0.474 41.462 42.059 -0.204 0.000 0.906 302 L HN 0.394 nan 8.230 nan 0.000 0.436 303 I N -0.260 120.227 120.570 -0.138 0.000 2.226 303 I HA -0.265 3.910 4.170 0.009 0.000 0.245 303 I C 2.392 178.523 176.117 0.023 0.000 1.100 303 I CA 1.398 62.657 61.300 -0.069 0.000 1.374 303 I CB -0.297 37.590 38.000 -0.187 0.000 1.057 303 I HN 0.313 nan 8.210 nan 0.000 0.413 304 E N 0.741 120.932 120.200 -0.014 0.000 2.208 304 E HA -0.114 4.241 4.350 0.009 0.000 0.193 304 E C 2.280 178.904 176.600 0.040 0.000 0.988 304 E CA 0.933 57.323 56.400 -0.016 0.000 0.828 304 E CB -0.187 29.504 29.700 -0.015 0.000 0.763 304 E HN 0.585 nan 8.360 nan 0.000 0.478 305 G N 0.818 109.663 108.800 0.075 0.000 2.421 305 G HA2 -0.246 3.720 3.960 0.009 0.000 0.216 305 G HA3 -0.246 3.720 3.960 0.009 0.000 0.216 305 G C 1.250 176.220 174.900 0.116 0.000 1.171 305 G CA 0.426 45.598 45.100 0.121 0.000 0.775 305 G HN 0.146 nan 8.290 nan 0.000 0.543 306 F N 1.098 121.154 119.950 0.177 0.000 2.186 306 F HA 0.072 4.605 4.527 0.009 0.000 0.299 306 F C 2.749 178.742 175.800 0.321 0.000 1.090 306 F CA 1.373 59.537 58.000 0.272 0.000 1.307 306 F CB -0.011 39.171 39.000 0.303 0.000 1.019 306 F HN 0.032 nan 8.300 nan 0.000 0.489 307 K N -0.282 120.269 120.400 0.252 0.000 2.097 307 K HA -0.227 4.098 4.320 0.009 0.000 0.206 307 K C 1.609 178.277 176.600 0.112 0.000 1.049 307 K CA 1.791 58.020 56.287 -0.097 0.000 0.933 307 K CB -0.330 31.885 32.500 -0.475 0.000 0.717 307 K HN 0.172 nan 8.250 nan 0.000 0.442 308 D N 0.530 120.985 120.400 0.092 0.000 2.194 308 D HA -0.044 4.602 4.640 0.009 0.000 0.204 308 D C 1.647 178.007 176.300 0.099 0.000 0.964 308 D CA 0.706 54.752 54.000 0.077 0.000 0.846 308 D CB 0.222 41.043 40.800 0.036 0.000 0.962 308 D HN 0.063 nan 8.370 nan 0.000 0.490 309 L N -0.329 120.966 121.223 0.120 0.000 2.249 309 L HA 0.132 4.477 4.340 0.009 0.000 0.207 309 L C 0.308 177.278 176.870 0.167 0.000 1.090 309 L CA -0.085 54.808 54.840 0.089 0.000 0.802 309 L CB 0.062 42.118 42.059 -0.006 0.000 0.947 309 L HN -0.026 nan 8.230 nan 0.000 0.453 310 I N 0.793 121.548 120.570 0.309 0.000 2.452 310 I HA -0.002 4.174 4.170 0.009 0.000 0.287 310 I C 0.496 176.810 176.117 0.328 0.000 1.079 310 I CA 0.158 61.666 61.300 0.346 0.000 1.387 310 I CB 0.063 38.333 38.000 0.450 0.000 1.404 310 I HN 0.021 nan 8.210 nan 0.000 0.522 314 V N 4.203 124.067 119.914 -0.082 0.000 2.443 314 V HA 0.416 4.542 4.120 0.009 0.000 0.293 314 V C -0.345 175.764 176.094 0.024 0.000 1.021 314 V CA -0.512 61.745 62.300 -0.072 0.000 0.848 314 V CB 1.719 33.544 31.823 0.004 0.000 0.998 314 V HN 0.686 nan 8.190 nan 0.000 0.424 315 H N 5.616 124.653 119.070 -0.054 0.000 2.479 315 H HA 0.683 5.244 4.556 0.009 0.000 0.335 315 H C -1.414 173.871 175.328 -0.071 0.000 1.142 315 H CA -0.714 55.300 56.048 -0.056 0.000 1.234 315 H CB 1.916 31.640 29.762 -0.062 0.000 1.503 315 H HN 0.557 nan 8.280 nan 0.000 0.510 316 I N 4.586 124.717 120.570 -0.731 0.000 2.466 316 I HA 0.074 4.249 4.170 0.009 0.000 0.289 316 I C 0.006 175.801 176.117 -0.536 0.000 1.026 316 I CA -0.985 60.047 61.300 -0.448 0.000 1.078 316 I CB 1.711 39.606 38.000 -0.174 0.000 1.249 316 I HN 0.659 nan 8.210 nan 0.000 0.429 317 N N 4.048 122.590 118.700 -0.264 0.000 2.294 317 N HA 0.049 4.795 4.740 0.009 0.000 0.275 317 N C 0.604 176.013 175.510 -0.170 0.000 1.291 317 N CA 0.067 52.984 53.050 -0.221 0.000 0.933 317 N CB 0.197 38.642 38.487 -0.071 0.000 1.096 317 N HN 0.420 nan 8.380 nan 0.000 0.525 318 H N -1.960 117.055 119.070 -0.091 0.000 2.547 318 H HA 0.080 4.641 4.556 0.009 0.000 0.266 318 H C 0.172 175.303 175.328 -0.329 0.000 0.988 318 H CA 0.465 56.392 56.048 -0.203 0.000 1.147 318 H CB -0.258 29.361 29.762 -0.238 0.000 1.365 318 H HN 0.541 nan 8.280 nan 0.000 0.589 319 H N 0.489 119.588 119.070 0.049 0.000 2.672 319 H HA 0.152 4.714 4.556 0.009 0.000 0.277 319 H C 0.274 175.602 175.328 -0.001 0.000 1.074 319 H CA -0.124 55.933 56.048 0.015 0.000 1.173 319 H CB 0.723 30.482 29.762 -0.005 0.000 1.558 319 H HN 0.186 nan 8.280 nan 0.000 0.539 320 K N 1.283 121.733 120.400 0.084 0.000 3.161 320 K HA -0.176 4.150 4.320 0.009 0.000 0.270 320 K C -0.490 176.189 176.600 0.131 0.000 1.115 320 K CA 0.392 56.737 56.287 0.098 0.000 0.789 320 K CB -1.145 31.398 32.500 0.071 0.000 1.256 320 K HN 0.484 nan 8.250 nan 0.000 0.492 321 Q N -0.166 119.631 119.800 -0.006 0.000 2.372 321 Q HA 0.312 4.657 4.340 0.009 0.000 0.273 321 Q C -0.622 175.107 176.000 -0.451 0.000 1.078 321 Q CA -0.832 54.819 55.803 -0.253 0.000 0.806 321 Q CB 2.775 31.413 28.738 -0.167 0.000 1.332 321 Q HN 0.345 nan 8.270 nan 0.000 0.435 322 C N 2.765 121.471 119.300 -0.991 0.000 2.629 322 C HA 0.162 4.628 4.460 0.009 0.000 0.410 322 C C 0.643 175.468 174.990 -0.275 0.000 1.339 322 C CA 0.111 58.740 59.018 -0.648 0.000 1.810 322 C CB -0.631 26.625 27.740 -0.807 0.000 2.549 322 C HN 0.922 nan 8.230 nan 0.000 0.589 323 D N 2.794 123.148 120.400 -0.078 0.000 2.513 323 D HA 0.171 4.817 4.640 0.009 0.000 0.222 323 D C -0.072 176.265 176.300 0.062 0.000 1.210 323 D CA 0.196 54.196 54.000 -0.000 0.000 0.825 323 D CB -0.122 40.694 40.800 0.027 0.000 1.037 323 D HN 0.811 nan 8.370 nan 0.000 0.506 324 E N -0.282 119.981 120.200 0.105 0.000 2.481 324 E HA 0.254 4.610 4.350 0.009 0.000 0.301 324 E C -1.969 174.765 176.600 0.223 0.000 0.948 324 E CA -0.629 55.859 56.400 0.146 0.000 0.804 324 E CB 0.966 30.719 29.700 0.089 0.000 1.265 324 E HN -0.014 nan 8.360 nan 0.000 0.406 325 F N 6.210 126.237 119.950 0.127 0.000 2.550 325 F HA 0.311 4.845 4.527 0.011 0.000 0.348 325 F C -1.168 174.743 175.800 0.185 0.000 1.219 325 F CA -0.635 57.464 58.000 0.165 0.000 1.203 325 F CB 0.457 39.551 39.000 0.156 0.000 1.436 325 F HN 0.527 nan 8.300 nan 0.000 0.541 326 Y N 5.303 125.631 120.300 0.046 0.000 2.544 326 Y HA 0.441 4.997 4.550 0.010 0.000 0.330 326 Y C -0.703 175.251 175.900 0.089 0.000 1.136 326 Y CA -0.070 58.086 58.100 0.093 0.000 1.417 326 Y CB 0.272 38.781 38.460 0.082 0.000 1.229 326 Y HN 0.320 nan 8.280 nan 0.000 0.532 327 I N 5.777 126.099 120.570 -0.413 0.000 2.689 327 I HA 0.521 4.697 4.170 0.009 0.000 0.299 327 I C 0.019 175.801 176.117 -0.558 0.000 1.059 327 I CA -1.127 59.982 61.300 -0.318 0.000 1.055 327 I CB 1.614 39.628 38.000 0.024 0.000 1.243 327 I HN 0.644 nan 8.210 nan 0.000 0.425 328 K N 0.000 120.199 120.400 -0.335 0.000 2.780 328 K HA 0.000 4.326 4.320 0.009 0.000 0.191 328 K CA 0.000 56.169 56.287 -0.196 0.000 0.838 328 K CB 0.000 32.492 32.500 -0.013 0.000 1.064 328 K HN 0.000 nan 8.250 nan 0.000 0.543