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 3okf_1_A DATA FIRST_RESID 5 DATA SEQUENCE TMERITVNLG ERSYPISIGA GLFANPALLS LSAKQKVVIV TNHTVAPLYA DATA SEQUENCE PAIISLLDHI GCQHALLELP DGEQYKTLET FNTVMSFLLE HNYSRDVVVI DATA SEQUENCE ALGGGVIGDL VGFAAACYQR GVDFIQIPTT LLSQVDSSVG GKTAVNHPLG DATA SEQUENCE KNMIGAFYQP KAVVIDTDCL TTLPAREFAA GMAEVIKYGI IYDSAFFDWL DATA SEQUENCE EAQMEALYAL DEQALTYAIA RCCQIKAEVV AQDEKXXGIR ALLNLGHTFG DATA SEQUENCE HAIEAHMGYG NWLHGEAVSA GTVMAAKTAQ LQGLIDASQF ERILAILKKA DATA SEQUENCE HLPVRTPENM TFADFMQHMM RDKKVLAGEL RLVLPTSIGT SAVVKGVPEA DATA SEQUENCE VIAQAIEYCR TV 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 5 T HA 0.000 nan 4.350 nan 0.000 0.228 5 T C 0.000 174.696 174.700 -0.006 0.000 1.109 5 T CA 0.000 62.102 62.100 0.004 0.000 1.349 5 T CB 0.000 68.876 68.868 0.013 0.000 0.612 6 M N 2.406 122.000 119.600 -0.010 0.000 2.346 6 M HA 0.478 4.953 4.480 -0.008 0.000 0.287 6 M C -2.067 174.216 176.300 -0.027 0.000 1.100 6 M CA -0.479 54.808 55.300 -0.022 0.000 0.950 6 M CB 1.750 34.334 32.600 -0.026 0.000 1.815 6 M HN 0.394 nan 8.290 nan 0.000 0.497 7 E N 3.410 123.586 120.200 -0.040 0.000 2.191 7 E HA 0.536 4.882 4.350 -0.008 0.000 0.274 7 E C -1.374 175.187 176.600 -0.065 0.000 0.948 7 E CA -0.521 55.846 56.400 -0.055 0.000 0.802 7 E CB 2.571 32.226 29.700 -0.075 0.000 1.137 7 E HN 0.645 nan 8.360 nan 0.000 0.397 8 R N 2.858 123.315 120.500 -0.071 0.000 2.513 8 R HA 0.511 4.846 4.340 -0.008 0.000 0.301 8 R C -0.905 175.337 176.300 -0.097 0.000 0.968 8 R CA -0.453 55.602 56.100 -0.074 0.000 0.872 8 R CB 0.832 31.096 30.300 -0.059 0.000 1.177 8 R HN 0.468 nan 8.270 nan 0.000 0.444 9 I N 3.298 123.800 120.570 -0.113 0.000 2.418 9 I HA 0.242 4.407 4.170 -0.008 0.000 0.287 9 I C -0.284 175.728 176.117 -0.175 0.000 1.008 9 I CA -0.716 60.495 61.300 -0.148 0.000 1.104 9 I CB 2.367 40.265 38.000 -0.171 0.000 1.264 9 I HN 0.507 nan 8.210 nan 0.000 0.438 10 T N 5.700 120.147 114.554 -0.179 0.000 2.743 10 T HA 0.286 4.631 4.350 -0.008 0.000 0.293 10 T C 0.072 174.597 174.700 -0.291 0.000 0.945 10 T CA -0.384 61.587 62.100 -0.215 0.000 1.030 10 T CB 1.220 69.997 68.868 -0.152 0.000 0.912 10 T HN 0.175 nan 8.240 nan 0.000 0.483 11 V N 5.535 125.159 119.914 -0.482 0.000 2.368 11 V HA 0.184 4.299 4.120 -0.008 0.000 0.266 11 V C 0.408 176.288 176.094 -0.356 0.000 1.045 11 V CA -0.961 61.028 62.300 -0.519 0.000 0.899 11 V CB 0.232 31.479 31.823 -0.960 0.000 1.006 11 V HN 0.755 nan 8.190 nan 0.000 0.470 12 N N 6.423 124.993 118.700 -0.216 0.000 2.401 12 N HA 0.360 5.095 4.740 -0.008 0.000 0.255 12 N C -0.256 175.196 175.510 -0.097 0.000 1.110 12 N CA 0.001 52.968 53.050 -0.137 0.000 0.949 12 N CB 1.365 39.787 38.487 -0.110 0.000 1.110 12 N HN 0.592 nan 8.380 nan 0.000 0.490 13 L N 1.278 122.461 121.223 -0.066 0.000 3.165 13 L HA 0.257 4.593 4.340 -0.008 0.000 0.327 13 L C 1.209 178.070 176.870 -0.015 0.000 1.294 13 L CA -0.459 54.365 54.840 -0.027 0.000 0.838 13 L CB 0.243 42.309 42.059 0.012 0.000 1.274 13 L HN 0.669 nan 8.230 nan 0.000 0.590 14 G N 1.240 110.025 108.800 -0.025 0.000 2.583 14 G HA2 -0.438 3.517 3.960 -0.008 0.000 0.292 14 G HA3 -0.438 3.517 3.960 -0.008 0.000 0.292 14 G C 0.708 175.602 174.900 -0.010 0.000 1.203 14 G CA 0.869 45.959 45.100 -0.017 0.000 0.987 14 G HN 0.438 nan 8.290 nan 0.000 0.554 15 E N 0.872 121.071 120.200 -0.002 0.000 2.209 15 E HA -0.040 4.306 4.350 -0.008 0.000 0.196 15 E C 2.364 178.969 176.600 0.008 0.000 0.993 15 E CA 1.674 58.076 56.400 0.003 0.000 0.819 15 E CB -0.129 29.575 29.700 0.007 0.000 0.745 15 E HN 0.531 nan 8.360 nan 0.000 0.477 16 R N 0.097 120.606 120.500 0.015 0.000 2.568 16 R HA 0.259 4.594 4.340 -0.008 0.000 0.288 16 R C -0.181 176.166 176.300 0.080 0.000 1.077 16 R CA -0.153 55.967 56.100 0.033 0.000 1.102 16 R CB 0.540 30.859 30.300 0.031 0.000 1.278 16 R HN -0.083 nan 8.270 nan 0.000 0.560 17 S N 1.359 117.079 115.700 0.034 0.000 2.549 17 S HA 0.146 4.611 4.470 -0.008 0.000 0.283 17 S C -0.507 174.128 174.600 0.058 0.000 1.320 17 S CA -0.193 58.004 58.200 -0.006 0.000 1.058 17 S CB 0.254 63.421 63.200 -0.055 0.000 0.882 17 S HN 0.339 nan 8.310 nan 0.000 0.498 18 Y N 0.788 121.045 120.300 -0.071 0.000 2.553 18 Y HA 0.785 5.331 4.550 -0.008 0.000 0.347 18 Y C -3.247 172.606 175.900 -0.079 0.000 1.019 18 Y CA -3.274 54.777 58.100 -0.083 0.000 1.032 18 Y CB 0.936 39.332 38.460 -0.107 0.000 1.284 18 Y HN 0.332 nan 8.280 nan 0.000 0.466 19 P HA 0.461 nan 4.420 nan 0.000 0.292 19 P C -0.925 176.408 177.300 0.055 0.000 1.283 19 P CA -0.222 62.866 63.100 -0.020 0.000 0.835 19 P CB 2.245 33.938 31.700 -0.011 0.000 1.017 20 I N 1.725 122.284 120.570 -0.019 0.000 2.355 20 I HA 0.227 4.392 4.170 -0.008 0.000 0.288 20 I C 0.123 176.221 176.117 -0.032 0.000 0.999 20 I CA -0.329 60.976 61.300 0.008 0.000 1.163 20 I CB 1.429 39.419 38.000 -0.017 0.000 1.316 20 I HN 0.163 nan 8.210 nan 0.000 0.454 21 S N 7.350 123.036 115.700 -0.023 0.000 2.437 21 S HA 0.664 5.129 4.470 -0.008 0.000 0.305 21 S C -0.313 174.256 174.600 -0.051 0.000 1.109 21 S CA -0.482 57.695 58.200 -0.039 0.000 1.099 21 S CB 1.144 64.327 63.200 -0.028 0.000 1.004 21 S HN 0.355 nan 8.310 nan 0.000 0.475 22 I N 2.373 122.905 120.570 -0.062 0.000 2.466 22 I HA 0.790 4.956 4.170 -0.008 0.000 0.289 22 I C 0.398 176.475 176.117 -0.066 0.000 1.026 22 I CA -0.415 60.842 61.300 -0.071 0.000 1.078 22 I CB 2.031 39.988 38.000 -0.072 0.000 1.249 22 I HN 0.791 nan 8.210 nan 0.000 0.429 23 G N 3.615 112.364 108.800 -0.084 0.000 2.356 23 G HA2 0.599 4.555 3.960 -0.008 0.000 0.294 23 G HA3 0.599 4.555 3.960 -0.008 0.000 0.294 23 G C -1.914 172.927 174.900 -0.098 0.000 1.423 23 G CA -0.535 44.523 45.100 -0.069 0.000 0.806 23 G HN 0.743 nan 8.290 nan 0.000 0.527 24 A N -0.704 122.077 122.820 -0.066 0.000 2.320 24 A HA 0.695 5.011 4.320 -0.008 0.000 0.287 24 A C 1.374 178.913 177.584 -0.074 0.000 1.181 24 A CA 0.976 52.971 52.037 -0.071 0.000 0.831 24 A CB 0.186 19.168 19.000 -0.029 0.000 1.102 24 A HN 2.801 nan 8.150 nan 0.000 0.513 25 G N 1.522 110.259 108.800 -0.105 0.000 2.137 25 G HA2 -0.224 3.732 3.960 -0.008 0.000 0.237 25 G HA3 -0.224 3.732 3.960 -0.008 0.000 0.237 25 G C 0.629 175.489 174.900 -0.066 0.000 1.002 25 G CA 0.387 45.451 45.100 -0.061 0.000 0.702 25 G HN 0.757 nan 8.290 nan 0.000 0.515 26 L N -0.961 120.163 121.223 -0.164 0.000 2.275 26 L HA 0.051 4.386 4.340 -0.008 0.000 0.215 26 L C 2.429 179.319 176.870 0.035 0.000 1.119 26 L CA 0.826 55.605 54.840 -0.102 0.000 0.790 26 L CB -0.440 41.528 42.059 -0.152 0.000 0.919 26 L HN 0.251 nan 8.230 nan 0.000 0.443 27 F N 0.328 120.285 119.950 0.011 0.000 2.722 27 F HA -0.055 4.468 4.527 -0.007 0.000 0.298 27 F C 2.171 177.990 175.800 0.033 0.000 1.175 27 F CA 0.418 58.431 58.000 0.022 0.000 1.462 27 F CB -0.996 38.031 39.000 0.045 0.000 1.111 27 F HN 0.015 nan 8.300 nan 0.000 0.592 28 A N -0.919 122.012 122.820 0.184 0.000 2.308 28 A HA 0.103 4.419 4.320 -0.008 0.000 0.217 28 A C 0.795 178.437 177.584 0.097 0.000 1.216 28 A CA 0.003 52.118 52.037 0.129 0.000 0.864 28 A CB -0.415 18.643 19.000 0.098 0.000 0.902 28 A HN 0.144 nan 8.150 nan 0.000 0.499 29 N N 0.873 119.623 118.700 0.084 0.000 2.621 29 N HA 0.257 4.992 4.740 -0.008 0.000 0.237 29 N C -1.928 173.601 175.510 0.031 0.000 0.997 29 N CA -2.257 50.819 53.050 0.045 0.000 0.918 29 N CB 1.497 40.000 38.487 0.026 0.000 1.122 29 N HN -0.007 nan 8.380 nan 0.000 0.510 30 P HA -0.109 nan 4.420 nan 0.000 0.220 30 P C 0.943 178.221 177.300 -0.037 0.000 1.148 30 P CA 0.719 63.801 63.100 -0.030 0.000 0.803 30 P CB 0.272 31.901 31.700 -0.119 0.000 0.782 31 A N 0.596 123.392 122.820 -0.041 0.000 1.940 31 A HA -0.155 4.160 4.320 -0.008 0.000 0.219 31 A C 2.348 179.921 177.584 -0.018 0.000 1.176 31 A CA 1.326 53.342 52.037 -0.034 0.000 0.631 31 A CB -1.635 17.347 19.000 -0.031 0.000 0.814 31 A HN 0.161 nan 8.150 nan 0.000 0.446 32 L N -0.690 120.530 121.223 -0.006 0.000 2.261 32 L HA -0.167 4.168 4.340 -0.008 0.000 0.216 32 L C 2.165 179.034 176.870 -0.002 0.000 1.114 32 L CA 0.722 55.562 54.840 -0.000 0.000 0.777 32 L CB -0.470 41.598 42.059 0.015 0.000 0.910 32 L HN 0.409 nan 8.230 nan 0.000 0.440 33 L N -1.452 119.768 121.223 -0.004 0.000 2.341 33 L HA 0.020 4.355 4.340 -0.008 0.000 0.214 33 L C 1.026 177.885 176.870 -0.018 0.000 1.115 33 L CA -0.014 54.819 54.840 -0.012 0.000 0.820 33 L CB -0.218 41.834 42.059 -0.010 0.000 0.944 33 L HN 0.168 nan 8.230 nan 0.000 0.452 34 S N 0.874 116.563 115.700 -0.018 0.000 3.711 34 S HA -0.128 4.337 4.470 -0.008 0.000 0.374 34 S C -0.025 174.567 174.600 -0.013 0.000 0.969 34 S CA 0.380 58.570 58.200 -0.016 0.000 1.198 34 S CB -1.718 61.472 63.200 -0.016 0.000 0.903 34 S HN 0.257 nan 8.310 nan 0.000 0.493 35 L N 0.116 121.332 121.223 -0.012 0.000 2.298 35 L HA 0.765 5.100 4.340 -0.008 0.000 0.268 35 L C 0.445 177.315 176.870 -0.001 0.000 1.010 35 L CA -0.792 54.045 54.840 -0.004 0.000 0.812 35 L CB 1.935 43.993 42.059 -0.002 0.000 1.331 35 L HN 0.204 nan 8.230 nan 0.000 0.450 36 S N -0.325 115.381 115.700 0.009 0.000 2.570 36 S HA 0.667 5.133 4.470 -0.008 0.000 0.286 36 S C -0.410 174.205 174.600 0.025 0.000 1.099 36 S CA -0.696 57.512 58.200 0.014 0.000 0.913 36 S CB 1.916 65.125 63.200 0.015 0.000 1.085 36 S HN 0.696 nan 8.310 nan 0.000 0.480 37 A N 1.608 124.445 122.820 0.028 0.000 2.555 37 A HA 0.360 4.675 4.320 -0.008 0.000 0.233 37 A C 0.887 178.495 177.584 0.040 0.000 1.060 37 A CA 0.436 52.496 52.037 0.039 0.000 0.759 37 A CB -0.444 18.579 19.000 0.038 0.000 0.995 37 A HN 0.980 nan 8.150 nan 0.000 0.506 38 K N -1.221 119.207 120.400 0.047 0.000 3.529 38 K HA -0.228 4.087 4.320 -0.008 0.000 0.313 38 K C 0.528 177.159 176.600 0.052 0.000 1.316 38 K CA 1.772 58.087 56.287 0.047 0.000 0.988 38 K CB -1.132 31.391 32.500 0.039 0.000 1.252 38 K HN 0.926 nan 8.250 nan 0.000 0.438 39 Q N 1.852 121.680 119.800 0.047 0.000 2.314 39 Q HA 0.108 4.443 4.340 -0.008 0.000 0.258 39 Q C -0.827 175.202 176.000 0.049 0.000 0.954 39 Q CA -0.144 55.685 55.803 0.044 0.000 0.890 39 Q CB 0.703 29.459 28.738 0.030 0.000 1.210 39 Q HN -0.099 nan 8.270 nan 0.000 0.410 40 K N 2.139 122.569 120.400 0.051 0.000 2.379 40 K HA 0.294 4.609 4.320 -0.008 0.000 0.284 40 K C -1.214 175.335 176.600 -0.084 0.000 1.044 40 K CA -0.027 56.282 56.287 0.037 0.000 0.974 40 K CB 1.240 33.807 32.500 0.111 0.000 0.962 40 K HN 0.342 nan 8.250 nan 0.000 0.474 41 V N 3.183 123.054 119.914 -0.072 0.000 2.709 41 V HA 0.481 4.596 4.120 -0.008 0.000 0.308 41 V C -1.162 174.866 176.094 -0.111 0.000 1.062 41 V CA -1.033 61.210 62.300 -0.096 0.000 0.901 41 V CB 2.137 33.957 31.823 -0.004 0.000 1.003 41 V HN 0.433 nan 8.190 nan 0.000 0.425 42 V N 6.232 126.045 119.914 -0.169 0.000 2.588 42 V HA 0.631 4.747 4.120 -0.008 0.000 0.304 42 V C -0.714 175.328 176.094 -0.086 0.000 1.042 42 V CA -0.400 61.836 62.300 -0.108 0.000 0.877 42 V CB 1.760 33.489 31.823 -0.157 0.000 0.996 42 V HN 0.763 nan 8.190 nan 0.000 0.425 43 I N 6.994 127.522 120.570 -0.071 0.000 2.321 43 I HA 0.460 4.625 4.170 -0.008 0.000 0.291 43 I C -0.570 175.455 176.117 -0.154 0.000 0.998 43 I CA -0.662 60.582 61.300 -0.094 0.000 1.227 43 I CB 1.775 39.723 38.000 -0.086 0.000 1.368 43 I HN 0.321 nan 8.210 nan 0.000 0.466 44 V N 5.599 125.426 119.914 -0.145 0.000 2.384 44 V HA 0.533 4.648 4.120 -0.008 0.000 0.287 44 V C 0.077 176.095 176.094 -0.127 0.000 1.020 44 V CA -0.220 61.965 62.300 -0.192 0.000 0.850 44 V CB 1.523 33.230 31.823 -0.193 0.000 0.987 44 V HN 0.862 nan 8.190 nan 0.000 0.436 45 T N 3.310 117.776 114.554 -0.146 0.000 2.572 45 T HA 0.556 4.901 4.350 -0.008 0.000 0.274 45 T C -1.105 173.513 174.700 -0.137 0.000 0.949 45 T CA -0.441 61.600 62.100 -0.098 0.000 1.126 45 T CB 1.760 70.586 68.868 -0.070 0.000 1.478 45 T HN 0.848 nan 8.240 nan 0.000 0.492 46 N N -0.831 117.805 118.700 -0.108 0.000 2.577 46 N HA 0.394 5.130 4.740 -0.008 0.000 0.285 46 N C 0.533 175.953 175.510 -0.149 0.000 1.309 46 N CA -0.582 52.367 53.050 -0.169 0.000 0.798 46 N CB 0.048 38.498 38.487 -0.061 0.000 1.463 46 N HN 0.577 nan 8.380 nan 0.000 0.518 47 H N -0.904 118.159 119.070 -0.011 0.000 2.489 47 H HA -0.016 4.536 4.556 -0.008 0.000 0.293 47 H C 0.664 175.998 175.328 0.009 0.000 1.066 47 H CA 1.809 57.852 56.048 -0.008 0.000 1.305 47 H CB -0.178 29.575 29.762 -0.015 0.000 1.386 47 H HN 0.627 nan 8.280 nan 0.000 0.551 48 T N 0.159 114.788 114.554 0.125 0.000 2.852 48 T HA -0.025 4.320 4.350 -0.008 0.000 0.256 48 T C 2.409 177.156 174.700 0.079 0.000 1.038 48 T CA 0.893 63.050 62.100 0.096 0.000 1.141 48 T CB -0.258 68.669 68.868 0.098 0.000 0.869 48 T HN 0.086 nan 8.240 nan 0.000 0.439 49 V N 1.820 121.785 119.914 0.085 0.000 2.548 49 V HA -0.032 4.083 4.120 -0.008 0.000 0.249 49 V C 2.869 179.011 176.094 0.081 0.000 1.055 49 V CA 1.196 63.570 62.300 0.123 0.000 1.065 49 V CB -1.230 30.676 31.823 0.138 0.000 0.681 49 V HN 0.489 nan 8.190 nan 0.000 0.462 50 A N 1.643 124.484 122.820 0.034 0.000 1.869 50 A HA -0.192 4.124 4.320 -0.008 0.000 0.218 50 A C 0.741 178.316 177.584 -0.015 0.000 1.203 50 A CA 2.485 54.525 52.037 0.006 0.000 0.638 50 A CB -2.081 16.921 19.000 0.004 0.000 0.831 50 A HN 0.574 nan 8.150 nan 0.000 0.450 51 P HA -0.058 nan 4.420 nan 0.000 0.226 51 P C 1.292 178.517 177.300 -0.126 0.000 1.153 51 P CA 0.852 63.923 63.100 -0.048 0.000 0.777 51 P CB -0.093 31.593 31.700 -0.024 0.000 0.794 52 L N -2.708 118.399 121.223 -0.194 0.000 2.168 52 L HA 0.019 4.354 4.340 -0.008 0.000 0.203 52 L C 1.855 178.248 176.870 -0.796 0.000 1.078 52 L CA 1.260 55.792 54.840 -0.515 0.000 0.780 52 L CB -0.421 41.279 42.059 -0.599 0.000 0.939 52 L HN -0.097 nan 8.230 nan 0.000 0.451 53 Y N -2.089 118.192 120.300 -0.031 0.000 2.499 53 Y HA 0.363 4.908 4.550 -0.007 0.000 0.253 53 Y C 2.106 177.902 175.900 -0.173 0.000 1.105 53 Y CA 0.043 58.080 58.100 -0.105 0.000 1.240 53 Y CB -0.187 38.190 38.460 -0.139 0.000 1.289 53 Y HN -0.057 nan 8.280 nan 0.000 0.534 54 A N 1.242 124.047 122.820 -0.025 0.000 1.902 54 A HA -0.087 4.229 4.320 -0.008 0.000 0.217 54 A C -0.349 177.186 177.584 -0.083 0.000 1.181 54 A CA 1.635 53.632 52.037 -0.067 0.000 0.623 54 A CB -1.562 17.409 19.000 -0.049 0.000 0.818 54 A HN 0.211 nan 8.150 nan 0.000 0.443 55 P HA -0.153 nan 4.420 nan 0.000 0.215 55 P C 1.774 179.042 177.300 -0.053 0.000 1.153 55 P CA 1.991 65.059 63.100 -0.054 0.000 0.853 55 P CB -0.124 31.552 31.700 -0.040 0.000 0.788 56 A N -0.357 122.438 122.820 -0.042 0.000 1.883 56 A HA -0.194 4.121 4.320 -0.008 0.000 0.217 56 A C 2.105 179.645 177.584 -0.072 0.000 1.186 56 A CA 1.660 53.687 52.037 -0.017 0.000 0.624 56 A CB -1.543 17.483 19.000 0.044 0.000 0.822 56 A HN 0.032 nan 8.150 nan 0.000 0.444 57 I N 0.031 120.504 120.570 -0.163 0.000 2.202 57 I HA -0.195 3.971 4.170 -0.008 0.000 0.242 57 I C 2.424 178.448 176.117 -0.156 0.000 1.091 57 I CA 1.136 62.327 61.300 -0.182 0.000 1.368 57 I CB -1.294 36.562 38.000 -0.239 0.000 1.058 57 I HN 0.297 nan 8.210 nan 0.000 0.410 58 I N 0.287 120.744 120.570 -0.189 0.000 2.335 58 I HA -0.302 3.863 4.170 -0.008 0.000 0.251 58 I C 2.745 178.749 176.117 -0.189 0.000 1.129 58 I CA 1.231 62.347 61.300 -0.306 0.000 1.402 58 I CB -0.267 37.551 38.000 -0.303 0.000 1.069 58 I HN 0.213 nan 8.210 nan 0.000 0.424 59 S N 0.905 116.554 115.700 -0.085 0.000 2.368 59 S HA -0.097 4.368 4.470 -0.008 0.000 0.224 59 S C 2.021 176.640 174.600 0.032 0.000 1.029 59 S CA 1.099 59.290 58.200 -0.015 0.000 0.988 59 S CB -0.148 63.056 63.200 0.006 0.000 0.838 59 S HN 0.334 nan 8.310 nan 0.000 0.462 60 L N 1.034 122.270 121.223 0.022 0.000 2.017 60 L HA -0.080 4.255 4.340 -0.008 0.000 0.208 60 L C 2.422 179.322 176.870 0.050 0.000 1.073 60 L CA 1.124 55.999 54.840 0.059 0.000 0.745 60 L CB -0.632 41.443 42.059 0.026 0.000 0.894 60 L HN 0.340 nan 8.230 nan 0.000 0.432 61 L N -0.522 120.693 121.223 -0.013 0.000 2.083 61 L HA -0.227 4.109 4.340 -0.008 0.000 0.209 61 L C 2.224 179.146 176.870 0.087 0.000 1.083 61 L CA 1.073 55.918 54.840 0.008 0.000 0.752 61 L CB -0.704 41.312 42.059 -0.072 0.000 0.899 61 L HN 0.290 nan 8.230 nan 0.000 0.433 62 D N -1.257 119.192 120.400 0.082 0.000 2.144 62 D HA -0.195 4.441 4.640 -0.008 0.000 0.200 62 D C 2.094 178.483 176.300 0.149 0.000 0.978 62 D CA 1.041 55.121 54.000 0.134 0.000 0.833 62 D CB -0.186 40.679 40.800 0.108 0.000 0.961 62 D HN 0.289 nan 8.370 nan 0.000 0.470 63 H N 1.018 120.106 119.070 0.031 0.000 2.293 63 H HA -0.026 4.526 4.556 -0.008 0.000 0.300 63 H C 2.257 177.602 175.328 0.029 0.000 1.082 63 H CA 1.072 57.136 56.048 0.027 0.000 1.308 63 H CB -0.512 29.262 29.762 0.021 0.000 1.375 63 H HN 0.135 nan 8.280 nan 0.000 0.495 64 I N -0.556 120.099 120.570 0.141 0.000 2.361 64 I HA -0.170 3.995 4.170 -0.008 0.000 0.251 64 I C 1.851 178.013 176.117 0.074 0.000 1.133 64 I CA 1.371 62.699 61.300 0.046 0.000 1.413 64 I CB -0.182 37.826 38.000 0.014 0.000 1.073 64 I HN 0.573 nan 8.210 nan 0.000 0.424 65 G N -0.166 108.694 108.800 0.100 0.000 2.148 65 G HA2 -0.210 3.746 3.960 -0.008 0.000 0.203 65 G HA3 -0.210 3.746 3.960 -0.008 0.000 0.203 65 G C 0.249 175.201 174.900 0.088 0.000 0.993 65 G CA -0.237 44.917 45.100 0.090 0.000 0.661 65 G HN 0.321 nan 8.290 nan 0.000 0.518 66 C N 1.423 120.785 119.300 0.102 0.000 2.662 66 C HA 0.461 4.917 4.460 -0.008 0.000 0.420 66 C C 1.047 176.119 174.990 0.136 0.000 1.314 66 C CA -0.099 58.983 59.018 0.106 0.000 1.963 66 C CB 0.461 28.263 27.740 0.103 0.000 2.686 66 C HN 0.581 nan 8.230 nan 0.000 0.609 67 Q N 2.151 122.006 119.800 0.091 0.000 2.294 67 Q HA 0.391 4.726 4.340 -0.008 0.000 0.257 67 Q C -0.270 175.780 176.000 0.083 0.000 0.955 67 Q CA 0.268 56.096 55.803 0.042 0.000 0.936 67 Q CB 0.774 29.541 28.738 0.048 0.000 1.188 67 Q HN 0.923 nan 8.270 nan 0.000 0.420 68 H N -0.175 118.940 119.070 0.074 0.000 2.834 68 H HA 0.879 5.430 4.556 -0.007 0.000 0.369 68 H C -1.551 173.835 175.328 0.097 0.000 1.174 68 H CA -1.192 54.893 56.048 0.062 0.000 1.165 68 H CB 1.525 31.306 29.762 0.031 0.000 1.820 68 H HN 0.568 nan 8.280 nan 0.000 0.558 69 A N 1.255 124.229 122.820 0.258 0.000 2.539 69 A HA 0.586 4.901 4.320 -0.008 0.000 0.296 69 A C -1.935 175.801 177.584 0.252 0.000 1.073 69 A CA -0.767 51.427 52.037 0.260 0.000 0.700 69 A CB 1.731 20.805 19.000 0.124 0.000 1.296 69 A HN 0.689 nan 8.150 nan 0.000 0.405 70 L N 1.551 122.920 121.223 0.243 0.000 2.333 70 L HA 0.810 5.145 4.340 -0.008 0.000 0.280 70 L C -1.513 175.268 176.870 -0.147 0.000 1.004 70 L CA -0.680 54.184 54.840 0.039 0.000 0.820 70 L CB 1.556 43.647 42.059 0.053 0.000 1.247 70 L HN 0.685 nan 8.230 nan 0.000 0.416 71 L N 4.574 125.521 121.223 -0.459 0.000 2.325 71 L HA 0.527 4.862 4.340 -0.008 0.000 0.281 71 L C -0.751 175.889 176.870 -0.383 0.000 1.004 71 L CA 0.066 54.492 54.840 -0.690 0.000 0.823 71 L CB 1.503 42.819 42.059 -1.239 0.000 1.236 71 L HN 0.684 nan 8.230 nan 0.000 0.415 72 E N 6.279 126.298 120.200 -0.302 0.000 2.063 72 E HA 0.336 4.681 4.350 -0.008 0.000 0.265 72 E C -0.799 175.453 176.600 -0.581 0.000 0.919 72 E CA -0.413 55.752 56.400 -0.391 0.000 0.756 72 E CB 1.095 30.596 29.700 -0.332 0.000 1.120 72 E HN 0.589 nan 8.360 nan 0.000 0.414 73 L N 4.250 125.208 121.223 -0.442 0.000 2.466 73 L HA 0.304 4.640 4.340 -0.008 0.000 0.257 73 L C -1.844 174.765 176.870 -0.434 0.000 1.189 73 L CA -1.925 52.702 54.840 -0.354 0.000 0.813 73 L CB 0.078 42.022 42.059 -0.193 0.000 1.118 73 L HN 0.265 nan 8.230 nan 0.000 0.471 74 P HA 0.024 nan 4.420 nan 0.000 0.275 74 P C -1.164 176.107 177.300 -0.047 0.000 1.228 74 P CA -0.354 62.620 63.100 -0.209 0.000 0.786 74 P CB 0.771 32.050 31.700 -0.702 0.000 0.927 75 D N 1.330 121.800 120.400 0.116 0.000 2.343 75 D HA 0.444 5.080 4.640 -0.008 0.000 0.255 75 D C 0.156 176.675 176.300 0.364 0.000 1.187 75 D CA 0.673 54.790 54.000 0.196 0.000 0.875 75 D CB -0.013 40.886 40.800 0.165 0.000 1.136 75 D HN 0.638 nan 8.370 nan 0.000 0.469 76 G N 3.321 112.327 108.800 0.344 0.000 2.301 76 G HA2 -0.008 3.948 3.960 -0.008 0.000 0.290 76 G HA3 -0.008 3.948 3.960 -0.008 0.000 0.290 76 G C 0.366 175.408 174.900 0.237 0.000 1.669 76 G CA -0.184 45.105 45.100 0.314 0.000 0.945 76 G HN 0.351 nan 8.290 nan 0.000 0.710 77 E N 0.806 121.123 120.200 0.194 0.000 2.153 77 E HA -0.206 4.139 4.350 -0.008 0.000 0.194 77 E C 2.483 179.156 176.600 0.121 0.000 0.988 77 E CA 2.492 58.991 56.400 0.165 0.000 0.811 77 E CB -0.034 29.764 29.700 0.163 0.000 0.746 77 E HN 0.721 nan 8.360 nan 0.000 0.466 78 Q N -1.141 118.673 119.800 0.022 0.000 2.364 78 Q HA -0.185 4.151 4.340 -0.008 0.000 0.209 78 Q C 0.795 176.599 176.000 -0.327 0.000 0.977 78 Q CA 1.342 56.965 55.803 -0.299 0.000 0.885 78 Q CB -0.370 27.954 28.738 -0.690 0.000 0.941 78 Q HN 0.417 nan 8.270 nan 0.000 0.464 79 Y N 0.707 121.043 120.300 0.060 0.000 2.458 79 Y HA 0.264 4.809 4.550 -0.007 0.000 0.256 79 Y C 0.673 176.606 175.900 0.054 0.000 1.159 79 Y CA -0.471 57.657 58.100 0.047 0.000 1.261 79 Y CB 0.500 38.990 38.460 0.051 0.000 1.119 79 Y HN -0.037 nan 8.280 nan 0.000 0.524 80 K N 2.658 123.155 120.400 0.161 0.000 2.715 80 K HA 0.075 4.391 4.320 -0.008 0.000 0.248 80 K C -0.102 176.555 176.600 0.094 0.000 1.276 80 K CA 0.114 56.474 56.287 0.122 0.000 1.209 80 K CB -0.541 32.012 32.500 0.088 0.000 1.509 80 K HN 0.298 nan 8.250 nan 0.000 0.261 81 T N -2.188 112.439 114.554 0.121 0.000 2.883 81 T HA 0.192 4.537 4.350 -0.008 0.000 0.284 81 T C 0.794 175.579 174.700 0.143 0.000 1.041 81 T CA -1.023 61.133 62.100 0.094 0.000 1.007 81 T CB 0.959 69.873 68.868 0.077 0.000 1.220 81 T HN 0.180 nan 8.240 nan 0.000 0.552 82 L N 0.262 121.554 121.223 0.115 0.000 2.217 82 L HA 0.190 4.526 4.340 -0.008 0.000 0.211 82 L C 2.446 179.471 176.870 0.258 0.000 1.107 82 L CA 1.789 56.733 54.840 0.173 0.000 0.783 82 L CB -0.883 41.241 42.059 0.108 0.000 0.919 82 L HN 0.879 nan 8.230 nan 0.000 0.442 83 E N -1.180 119.121 120.200 0.168 0.000 2.152 83 E HA -0.136 4.210 4.350 -0.008 0.000 0.192 83 E C 1.960 178.648 176.600 0.148 0.000 0.983 83 E CA 1.564 58.052 56.400 0.147 0.000 0.818 83 E CB -0.148 29.610 29.700 0.097 0.000 0.758 83 E HN 0.437 nan 8.360 nan 0.000 0.467 84 T N 0.207 114.858 114.554 0.162 0.000 2.904 84 T HA -0.080 4.265 4.350 -0.008 0.000 0.267 84 T C 1.412 176.195 174.700 0.138 0.000 1.059 84 T CA 0.974 63.150 62.100 0.126 0.000 1.137 84 T CB -0.428 68.520 68.868 0.135 0.000 0.879 84 T HN 0.295 nan 8.240 nan 0.000 0.467 85 F N 2.942 122.923 119.950 0.051 0.000 2.134 85 F HA -0.098 4.424 4.527 -0.007 0.000 0.299 85 F C 2.043 177.846 175.800 0.005 0.000 1.097 85 F CA 1.177 59.197 58.000 0.032 0.000 1.264 85 F CB -0.397 38.659 39.000 0.093 0.000 1.001 85 F HN 0.038 nan 8.300 nan 0.000 0.479 86 N N -0.153 118.582 118.700 0.058 0.000 2.244 86 N HA -0.148 4.587 4.740 -0.008 0.000 0.183 86 N C 1.651 177.114 175.510 -0.079 0.000 1.016 86 N CA 1.885 54.902 53.050 -0.055 0.000 0.866 86 N CB -0.519 38.021 38.487 0.089 0.000 0.980 86 N HN 0.315 nan 8.380 nan 0.000 0.430 87 T N -0.605 113.933 114.554 -0.028 0.000 2.867 87 T HA -0.042 4.304 4.350 -0.008 0.000 0.268 87 T C 1.857 176.541 174.700 -0.027 0.000 1.057 87 T CA 1.032 63.127 62.100 -0.010 0.000 1.136 87 T CB -0.160 68.708 68.868 0.000 0.000 0.874 87 T HN 0.018 nan 8.240 nan 0.000 0.466 88 V N 1.567 121.412 119.914 -0.115 0.000 2.453 88 V HA -0.116 4.000 4.120 -0.008 0.000 0.247 88 V C 2.530 178.535 176.094 -0.148 0.000 1.048 88 V CA 1.126 63.341 62.300 -0.142 0.000 1.049 88 V CB -0.512 31.181 31.823 -0.218 0.000 0.672 88 V HN 0.426 nan 8.190 nan 0.000 0.457 89 M N -0.072 119.374 119.600 -0.257 0.000 2.117 89 M HA -0.119 4.356 4.480 -0.008 0.000 0.262 89 M C 2.403 178.685 176.300 -0.031 0.000 1.065 89 M CA 1.650 56.845 55.300 -0.174 0.000 1.114 89 M CB -1.512 30.957 32.600 -0.218 0.000 1.361 89 M HN 0.350 nan 8.290 nan 0.000 0.408 90 S N 0.381 116.075 115.700 -0.010 0.000 2.368 90 S HA -0.120 4.345 4.470 -0.008 0.000 0.225 90 S C 1.756 176.401 174.600 0.074 0.000 1.030 90 S CA 1.028 59.248 58.200 0.033 0.000 0.999 90 S CB -0.510 62.711 63.200 0.035 0.000 0.844 90 S HN 0.421 nan 8.310 nan 0.000 0.459 91 F N 2.228 122.161 119.950 -0.028 0.000 2.102 91 F HA -0.070 4.453 4.527 -0.007 0.000 0.298 91 F C 1.825 177.685 175.800 0.100 0.000 1.105 91 F CA 1.275 59.300 58.000 0.043 0.000 1.239 91 F CB -0.311 38.689 39.000 -0.001 0.000 0.991 91 F HN 0.082 nan 8.300 nan 0.000 0.474 92 L N -0.189 121.117 121.223 0.139 0.000 2.046 92 L HA -0.249 4.086 4.340 -0.008 0.000 0.208 92 L C 2.430 179.308 176.870 0.014 0.000 1.077 92 L CA 1.194 56.047 54.840 0.021 0.000 0.747 92 L CB -0.785 40.912 42.059 -0.603 0.000 0.896 92 L HN 0.228 nan 8.230 nan 0.000 0.432 93 L N -0.141 121.112 121.223 0.051 0.000 2.093 93 L HA -0.182 4.153 4.340 -0.008 0.000 0.208 93 L C 2.683 179.518 176.870 -0.057 0.000 1.085 93 L CA 1.303 56.190 54.840 0.079 0.000 0.755 93 L CB -0.564 41.553 42.059 0.096 0.000 0.904 93 L HN 0.422 nan 8.230 nan 0.000 0.435 94 E N -0.744 119.380 120.200 -0.126 0.000 2.347 94 E HA -0.225 4.120 4.350 -0.008 0.000 0.196 94 E C 1.163 177.502 176.600 -0.435 0.000 1.008 94 E CA 1.156 57.408 56.400 -0.246 0.000 0.852 94 E CB -0.212 29.334 29.700 -0.258 0.000 0.783 94 E HN 0.587 nan 8.360 nan 0.000 0.505 95 H N 0.734 119.500 119.070 -0.507 0.000 2.551 95 H HA 0.194 4.746 4.556 -0.007 0.000 0.271 95 H C -0.222 174.699 175.328 -0.679 0.000 0.984 95 H CA 0.131 55.735 56.048 -0.740 0.000 1.164 95 H CB 0.364 29.332 29.762 -1.323 0.000 1.437 95 H HN 0.110 nan 8.280 nan 0.000 0.550 96 N N 0.474 119.004 118.700 -0.284 0.000 2.727 96 N HA -0.236 4.500 4.740 -0.008 0.000 0.249 96 N C -1.284 174.197 175.510 -0.048 0.000 1.048 96 N CA 0.582 53.556 53.050 -0.127 0.000 0.714 96 N CB -1.722 36.695 38.487 -0.117 0.000 0.959 96 N HN 0.380 nan 8.380 nan 0.000 0.544 97 Y N 0.620 120.996 120.300 0.126 0.000 2.359 97 Y HA 0.207 4.753 4.550 -0.007 0.000 0.330 97 Y C 1.664 177.701 175.900 0.227 0.000 1.143 97 Y CA -0.584 57.601 58.100 0.142 0.000 1.318 97 Y CB 0.708 39.214 38.460 0.077 0.000 1.234 97 Y HN 0.148 nan 8.280 nan 0.000 0.522 98 S N 2.486 118.388 115.700 0.337 0.000 2.694 98 S HA 0.395 4.860 4.470 -0.008 0.000 0.278 98 S C 0.992 175.724 174.600 0.219 0.000 1.152 98 S CA -0.829 57.496 58.200 0.209 0.000 1.010 98 S CB 0.930 64.209 63.200 0.132 0.000 1.104 98 S HN 0.721 nan 8.310 nan 0.000 0.547 99 R N 0.102 120.674 120.500 0.120 0.000 2.285 99 R HA 0.003 4.338 4.340 -0.008 0.000 0.213 99 R C 0.368 176.733 176.300 0.109 0.000 1.068 99 R CA 1.071 57.235 56.100 0.106 0.000 1.004 99 R CB -0.378 29.953 30.300 0.053 0.000 0.873 99 R HN 0.598 nan 8.270 nan 0.000 0.467 100 D N 0.029 120.489 120.400 0.100 0.000 2.349 100 D HA -0.020 4.615 4.640 -0.008 0.000 0.224 100 D C 0.485 176.820 176.300 0.059 0.000 1.029 100 D CA 0.248 54.293 54.000 0.076 0.000 0.879 100 D CB 0.117 40.957 40.800 0.067 0.000 0.906 100 D HN -0.058 nan 8.370 nan 0.000 0.528 101 V N 0.949 120.899 119.914 0.060 0.000 2.999 101 V HA 0.039 4.154 4.120 -0.008 0.000 0.307 101 V C -0.116 175.953 176.094 -0.042 0.000 1.084 101 V CA -0.075 62.190 62.300 -0.057 0.000 1.155 101 V CB 1.403 33.098 31.823 -0.212 0.000 0.975 101 V HN -0.181 nan 8.190 nan 0.000 0.490 102 V N 6.499 126.361 119.914 -0.087 0.000 2.448 102 V HA 0.411 4.526 4.120 -0.008 0.000 0.295 102 V C -0.239 175.818 176.094 -0.062 0.000 1.025 102 V CA -0.572 61.710 62.300 -0.030 0.000 0.859 102 V CB 1.737 33.552 31.823 -0.013 0.000 0.988 102 V HN 0.658 nan 8.190 nan 0.000 0.431 103 V N 6.391 126.312 119.914 0.013 0.000 2.394 103 V HA 0.464 4.579 4.120 -0.008 0.000 0.282 103 V C -0.012 176.137 176.094 0.092 0.000 1.031 103 V CA -0.348 61.959 62.300 0.012 0.000 0.881 103 V CB 1.579 33.414 31.823 0.021 0.000 0.982 103 V HN 0.654 nan 8.190 nan 0.000 0.451 104 I N 4.302 124.890 120.570 0.029 0.000 2.321 104 I HA 0.524 4.690 4.170 -0.008 0.000 0.291 104 I C 0.557 176.706 176.117 0.053 0.000 0.998 104 I CA -0.400 60.923 61.300 0.039 0.000 1.227 104 I CB 1.584 39.570 38.000 -0.023 0.000 1.368 104 I HN 0.669 nan 8.210 nan 0.000 0.466 105 A N 7.756 130.657 122.820 0.135 0.000 2.316 105 A HA 0.508 4.824 4.320 -0.008 0.000 0.311 105 A C -0.721 176.899 177.584 0.060 0.000 1.339 105 A CA -0.325 51.780 52.037 0.113 0.000 0.960 105 A CB 0.193 19.329 19.000 0.228 0.000 1.152 105 A HN 0.589 nan 8.150 nan 0.000 0.547 106 L N 3.787 125.016 121.223 0.010 0.000 2.295 106 L HA 0.778 5.114 4.340 -0.008 0.000 0.281 106 L C 0.333 177.210 176.870 0.013 0.000 1.018 106 L CA 1.108 55.942 54.840 -0.009 0.000 0.841 106 L CB 0.708 42.733 42.059 -0.056 0.000 1.218 106 L HN 1.060 nan 8.230 nan 0.000 0.424 107 G N 2.325 111.147 108.800 0.036 0.000 2.351 107 G HA2 0.386 4.341 3.960 -0.008 0.000 0.279 107 G HA3 0.386 4.341 3.960 -0.008 0.000 0.279 107 G C -0.499 174.437 174.900 0.061 0.000 1.297 107 G CA -0.264 44.867 45.100 0.051 0.000 0.886 107 G HN 0.825 nan 8.290 nan 0.000 0.493 108 G N -1.092 107.748 108.800 0.067 0.000 2.509 108 G HA2 0.531 4.486 3.960 -0.008 0.000 0.269 108 G HA3 0.531 4.486 3.960 -0.008 0.000 0.269 108 G C 1.455 176.397 174.900 0.070 0.000 1.416 108 G CA 0.631 45.772 45.100 0.069 0.000 1.052 108 G HN 1.694 nan 8.290 nan 0.000 0.542 109 G N -1.351 107.490 108.800 0.067 0.000 2.432 109 G HA2 -0.108 3.848 3.960 -0.008 0.000 0.219 109 G HA3 -0.108 3.848 3.960 -0.008 0.000 0.219 109 G C 1.641 176.577 174.900 0.060 0.000 1.135 109 G CA 1.323 46.462 45.100 0.065 0.000 0.767 109 G HN 0.389 nan 8.290 nan 0.000 0.550 110 V N 1.419 121.370 119.914 0.062 0.000 2.295 110 V HA -0.147 3.968 4.120 -0.008 0.000 0.246 110 V C 2.754 178.887 176.094 0.066 0.000 1.049 110 V CA 1.168 63.508 62.300 0.066 0.000 1.024 110 V CB -0.323 31.550 31.823 0.083 0.000 0.648 110 V HN 0.263 nan 8.190 nan 0.000 0.447 111 I N 0.967 121.573 120.570 0.061 0.000 2.252 111 I HA -0.128 4.038 4.170 -0.008 0.000 0.245 111 I C 2.635 178.789 176.117 0.061 0.000 1.102 111 I CA 1.897 63.226 61.300 0.049 0.000 1.385 111 I CB -1.867 36.155 38.000 0.036 0.000 1.064 111 I HN 0.389 nan 8.210 nan 0.000 0.414 112 G N 0.741 109.590 108.800 0.082 0.000 2.446 112 G HA2 -0.271 3.685 3.960 -0.008 0.000 0.217 112 G HA3 -0.271 3.685 3.960 -0.008 0.000 0.217 112 G C 1.326 176.282 174.900 0.093 0.000 1.168 112 G CA 0.974 46.145 45.100 0.118 0.000 0.771 112 G HN 0.294 nan 8.290 nan 0.000 0.551 113 D N -0.152 120.287 120.400 0.065 0.000 2.097 113 D HA -0.046 4.590 4.640 -0.008 0.000 0.197 113 D C 2.418 178.750 176.300 0.053 0.000 0.984 113 D CA 0.421 54.444 54.000 0.039 0.000 0.826 113 D CB -0.312 40.494 40.800 0.011 0.000 0.973 113 D HN 0.290 nan 8.370 nan 0.000 0.460 114 L N 0.238 121.506 121.223 0.075 0.000 2.027 114 L HA -0.124 4.212 4.340 -0.008 0.000 0.206 114 L C 2.123 179.065 176.870 0.119 0.000 1.074 114 L CA 0.914 55.837 54.840 0.138 0.000 0.745 114 L CB -0.036 42.099 42.059 0.125 0.000 0.898 114 L HN -0.121 nan 8.230 nan 0.000 0.433 115 V N 0.176 120.101 119.914 0.019 0.000 2.515 115 V HA -0.165 3.951 4.120 -0.008 0.000 0.250 115 V C 2.629 178.581 176.094 -0.236 0.000 1.058 115 V CA 1.614 63.873 62.300 -0.069 0.000 1.064 115 V CB -1.291 30.503 31.823 -0.048 0.000 0.675 115 V HN 0.659 nan 8.190 nan 0.000 0.461 116 G N -0.550 108.065 108.800 -0.308 0.000 2.446 116 G HA2 -0.322 3.634 3.960 -0.008 0.000 0.217 116 G HA3 -0.322 3.634 3.960 -0.008 0.000 0.217 116 G C 1.536 176.248 174.900 -0.315 0.000 1.168 116 G CA 1.017 45.696 45.100 -0.702 0.000 0.771 116 G HN 0.475 nan 8.290 nan 0.000 0.551 117 F N 2.587 122.416 119.950 -0.202 0.000 2.234 117 F HA 0.149 4.672 4.527 -0.007 0.000 0.299 117 F C 2.690 178.532 175.800 0.070 0.000 1.087 117 F CA 0.721 58.663 58.000 -0.098 0.000 1.340 117 F CB -0.444 38.506 39.000 -0.084 0.000 1.031 117 F HN 0.234 nan 8.300 nan 0.000 0.500 118 A N 0.524 123.358 122.820 0.023 0.000 1.877 118 A HA -0.056 4.259 4.320 -0.008 0.000 0.216 118 A C 2.491 179.943 177.584 -0.220 0.000 1.186 118 A CA 1.971 53.925 52.037 -0.137 0.000 0.620 118 A CB -1.595 17.296 19.000 -0.181 0.000 0.822 118 A HN 0.453 nan 8.150 nan 0.000 0.443 119 A N -0.218 122.437 122.820 -0.274 0.000 1.940 119 A HA 0.127 4.443 4.320 -0.008 0.000 0.219 119 A C 2.475 179.800 177.584 -0.432 0.000 1.176 119 A CA 2.171 54.066 52.037 -0.236 0.000 0.631 119 A CB -0.971 17.890 19.000 -0.232 0.000 0.814 119 A HN 1.105 nan 8.150 nan 0.000 0.446 120 A N -1.454 120.913 122.820 -0.755 0.000 1.933 120 A HA -0.126 4.189 4.320 -0.008 0.000 0.218 120 A C 2.139 179.417 177.584 -0.510 0.000 1.175 120 A CA 1.763 53.116 52.037 -1.139 0.000 0.628 120 A CB -0.874 17.701 19.000 -0.709 0.000 0.814 120 A HN 0.624 nan 8.150 nan 0.000 0.444 121 C N -3.250 115.855 119.300 -0.325 0.000 2.791 121 C HA 0.236 4.692 4.460 -0.008 0.000 0.288 121 C C 0.973 175.912 174.990 -0.085 0.000 1.271 121 C CA -0.814 58.097 59.018 -0.178 0.000 1.726 121 C CB -1.332 26.319 27.740 -0.148 0.000 2.145 121 C HN 0.568 nan 8.230 nan 0.000 0.572 122 Y N 2.921 123.104 120.300 -0.194 0.000 2.677 122 Y HA 0.106 4.651 4.550 -0.008 0.000 0.335 122 Y C 1.122 176.977 175.900 -0.074 0.000 1.162 122 Y CA 0.469 58.489 58.100 -0.134 0.000 1.483 122 Y CB -0.345 38.042 38.460 -0.123 0.000 1.209 122 Y HN 0.454 nan 8.280 nan 0.000 0.528 123 Q N 5.412 124.888 119.800 -0.540 0.000 2.435 123 Q HA -0.384 3.952 4.340 -0.008 0.000 0.286 123 Q C 0.299 176.205 176.000 -0.157 0.000 1.229 123 Q CA 1.071 56.645 55.803 -0.382 0.000 0.884 123 Q CB -1.001 27.463 28.738 -0.456 0.000 1.245 123 Q HN 0.984 nan 8.270 nan 0.000 0.488 124 R N -3.314 117.116 120.500 -0.116 0.000 3.951 124 R HA -0.178 4.157 4.340 -0.008 0.000 0.352 124 R C 0.398 176.681 176.300 -0.027 0.000 1.178 124 R CA 0.848 56.914 56.100 -0.058 0.000 0.949 124 R CB -2.134 28.150 30.300 -0.027 0.000 1.452 124 R HN 0.932 nan 8.270 nan 0.000 0.540 125 G N -0.823 107.955 108.800 -0.038 0.000 3.162 125 G HA2 0.262 4.218 3.960 -0.008 0.000 0.599 125 G HA3 0.262 4.218 3.960 -0.008 0.000 0.599 125 G C -0.568 174.430 174.900 0.164 0.000 1.335 125 G CA -0.514 44.605 45.100 0.032 0.000 1.091 125 G HN 0.740 nan 8.290 nan 0.000 0.570 126 V N -1.056 118.991 119.914 0.222 0.000 3.074 126 V HA 0.888 5.003 4.120 -0.008 0.000 0.314 126 V C -0.263 176.034 176.094 0.337 0.000 1.117 126 V CA -1.474 60.970 62.300 0.240 0.000 1.014 126 V CB 2.153 34.104 31.823 0.213 0.000 1.057 126 V HN 0.587 nan 8.190 nan 0.000 0.438 127 D N 2.609 123.150 120.400 0.235 0.000 2.425 127 D HA 0.426 5.061 4.640 -0.008 0.000 0.247 127 D C -0.528 175.938 176.300 0.277 0.000 1.147 127 D CA 0.754 54.880 54.000 0.210 0.000 0.879 127 D CB 0.986 41.840 40.800 0.091 0.000 1.179 127 D HN 0.718 nan 8.370 nan 0.000 0.456 128 F N 0.653 120.645 119.950 0.069 0.000 2.565 128 F HA 0.618 5.140 4.527 -0.008 0.000 0.313 128 F C -1.361 174.430 175.800 -0.016 0.000 1.091 128 F CA -1.193 56.830 58.000 0.038 0.000 0.915 128 F CB 0.940 39.995 39.000 0.091 0.000 1.208 128 F HN 0.130 nan 8.300 nan 0.000 0.453 129 I N 3.476 123.935 120.570 -0.186 0.000 2.377 129 I HA 0.342 4.508 4.170 -0.008 0.000 0.293 129 I C -0.670 175.320 176.117 -0.211 0.000 0.987 129 I CA -0.762 60.369 61.300 -0.281 0.000 1.185 129 I CB 1.917 39.849 38.000 -0.114 0.000 1.341 129 I HN 0.711 nan 8.210 nan 0.000 0.455 130 Q N 6.686 126.316 119.800 -0.284 0.000 2.325 130 Q HA 0.541 4.876 4.340 -0.008 0.000 0.262 130 Q C -1.140 174.851 176.000 -0.015 0.000 0.968 130 Q CA -0.500 55.251 55.803 -0.086 0.000 0.877 130 Q CB 1.414 30.081 28.738 -0.118 0.000 1.253 130 Q HN 0.626 nan 8.270 nan 0.000 0.448 131 I N 7.385 127.980 120.570 0.041 0.000 2.621 131 I HA 0.298 4.464 4.170 -0.008 0.000 0.276 131 I C -2.241 173.925 176.117 0.082 0.000 1.118 131 I CA -2.086 59.262 61.300 0.081 0.000 1.159 131 I CB 1.168 39.215 38.000 0.079 0.000 1.357 131 I HN 0.401 nan 8.210 nan 0.000 0.513 132 P HA 0.104 nan 4.420 nan 0.000 0.276 132 P C 0.649 177.979 177.300 0.049 0.000 1.235 132 P CA 0.067 63.203 63.100 0.061 0.000 0.772 132 P CB 1.095 32.828 31.700 0.055 0.000 0.871 133 T N -1.705 112.873 114.554 0.041 0.000 3.044 133 T HA 0.133 4.478 4.350 -0.008 0.000 0.260 133 T C 0.649 175.370 174.700 0.035 0.000 1.019 133 T CA -0.030 62.076 62.100 0.010 0.000 0.921 133 T CB -0.505 68.355 68.868 -0.014 0.000 1.053 133 T HN 0.498 nan 8.240 nan 0.000 0.533 134 T N -0.236 114.348 114.554 0.050 0.000 2.918 134 T HA 0.614 4.960 4.350 -0.008 0.000 0.286 134 T C 0.913 175.634 174.700 0.035 0.000 1.026 134 T CA -0.949 61.186 62.100 0.059 0.000 1.031 134 T CB 1.805 70.712 68.868 0.066 0.000 1.046 134 T HN -0.051 nan 8.240 nan 0.000 0.479 135 L N 2.018 123.247 121.223 0.009 0.000 2.046 135 L HA 0.119 4.455 4.340 -0.008 0.000 0.208 135 L C 2.201 179.064 176.870 -0.011 0.000 1.077 135 L CA 1.553 56.362 54.840 -0.052 0.000 0.747 135 L CB -1.142 40.776 42.059 -0.235 0.000 0.896 135 L HN 0.870 nan 8.230 nan 0.000 0.432 136 L N -0.979 120.252 121.223 0.014 0.000 2.017 136 L HA -0.225 4.111 4.340 -0.008 0.000 0.208 136 L C 2.636 179.554 176.870 0.079 0.000 1.073 136 L CA 1.879 56.754 54.840 0.059 0.000 0.745 136 L CB -0.428 41.676 42.059 0.074 0.000 0.894 136 L HN 0.558 nan 8.230 nan 0.000 0.432 137 S N -1.038 114.702 115.700 0.068 0.000 2.382 137 S HA -0.270 4.195 4.470 -0.008 0.000 0.228 137 S C 1.832 176.474 174.600 0.070 0.000 1.027 137 S CA 1.310 59.555 58.200 0.074 0.000 0.991 137 S CB -0.650 62.592 63.200 0.069 0.000 0.823 137 S HN 0.602 nan 8.310 nan 0.000 0.469 138 Q N 0.739 120.569 119.800 0.051 0.000 2.124 138 Q HA -0.054 4.281 4.340 -0.008 0.000 0.202 138 Q C 2.427 178.451 176.000 0.039 0.000 0.977 138 Q CA 1.807 57.630 55.803 0.034 0.000 0.850 138 Q CB -0.463 28.281 28.738 0.011 0.000 0.901 138 Q HN 0.775 nan 8.270 nan 0.000 0.429 139 V N -3.657 116.299 119.914 0.070 0.000 3.590 139 V HA 0.077 4.193 4.120 -0.008 0.000 0.265 139 V C 0.577 176.793 176.094 0.204 0.000 1.239 139 V CA 0.933 63.296 62.300 0.106 0.000 1.117 139 V CB 0.372 32.296 31.823 0.168 0.000 0.818 139 V HN 0.020 nan 8.190 nan 0.000 0.451 140 D N 0.232 120.742 120.400 0.183 0.000 2.469 140 D HA 0.202 4.838 4.640 -0.008 0.000 0.240 140 D C 2.149 178.539 176.300 0.151 0.000 1.087 140 D CA 1.150 55.272 54.000 0.202 0.000 0.876 140 D CB 0.818 41.725 40.800 0.178 0.000 1.160 140 D HN 0.463 nan 8.370 nan 0.000 0.497 141 S N -0.240 115.534 115.700 0.122 0.000 2.492 141 S HA -0.037 4.429 4.470 -0.008 0.000 0.218 141 S C 1.899 176.569 174.600 0.117 0.000 1.016 141 S CA 0.449 58.718 58.200 0.115 0.000 0.916 141 S CB 0.221 63.484 63.200 0.104 0.000 0.791 141 S HN 0.254 nan 8.310 nan 0.000 0.513 142 S N 0.980 116.742 115.700 0.103 0.000 2.469 142 S HA 0.044 4.509 4.470 -0.008 0.000 0.238 142 S C 0.569 175.276 174.600 0.178 0.000 0.998 142 S CA 0.142 58.407 58.200 0.108 0.000 0.957 142 S CB -0.287 62.958 63.200 0.075 0.000 0.764 142 S HN 0.199 nan 8.310 nan 0.000 0.514 143 V N -0.003 120.007 119.914 0.160 0.000 2.760 143 V HA 0.738 4.853 4.120 -0.008 0.000 0.309 143 V C 0.774 176.972 176.094 0.172 0.000 1.077 143 V CA -0.219 62.192 62.300 0.186 0.000 0.910 143 V CB 1.209 33.082 31.823 0.082 0.000 1.008 143 V HN 0.394 nan 8.190 nan 0.000 0.424 144 G N 2.106 111.025 108.800 0.198 0.000 2.480 144 G HA2 0.177 4.132 3.960 -0.008 0.000 0.193 144 G HA3 0.177 4.132 3.960 -0.008 0.000 0.193 144 G C 1.132 176.203 174.900 0.285 0.000 1.004 144 G CA 0.408 45.632 45.100 0.207 0.000 0.696 144 G HN 2.232 nan 8.290 nan 0.000 0.478 145 G N 0.187 109.143 108.800 0.261 0.000 2.196 145 G HA2 -0.337 3.618 3.960 -0.008 0.000 0.268 145 G HA3 -0.337 3.618 3.960 -0.008 0.000 0.268 145 G C 0.339 175.393 174.900 0.257 0.000 0.975 145 G CA 1.387 46.666 45.100 0.298 0.000 0.648 145 G HN 0.895 nan 8.290 nan 0.000 0.538 146 K N 1.670 122.160 120.400 0.149 0.000 2.349 146 K HA 0.447 4.763 4.320 -0.008 0.000 0.288 146 K C 0.623 177.189 176.600 -0.057 0.000 1.058 146 K CA 0.718 56.950 56.287 -0.092 0.000 0.953 146 K CB 0.667 33.119 32.500 -0.080 0.000 0.997 146 K HN 0.420 nan 8.250 nan 0.000 0.477 147 T N -0.695 113.778 114.554 -0.136 0.000 2.907 147 T HA 0.852 5.198 4.350 -0.008 0.000 0.292 147 T C -0.705 173.835 174.700 -0.267 0.000 1.043 147 T CA -0.888 61.159 62.100 -0.089 0.000 1.003 147 T CB 2.077 70.962 68.868 0.028 0.000 1.084 147 T HN 0.622 nan 8.240 nan 0.000 0.483 148 A N 0.788 123.447 122.820 -0.268 0.000 2.522 148 A HA 0.773 5.088 4.320 -0.008 0.000 0.291 148 A C -0.951 176.462 177.584 -0.285 0.000 1.039 148 A CA -0.337 51.427 52.037 -0.454 0.000 0.643 148 A CB 0.783 19.576 19.000 -0.346 0.000 1.310 148 A HN 2.176 nan 8.150 nan 0.000 0.436 149 V N -1.178 118.541 119.914 -0.324 0.000 3.130 149 V HA 0.785 4.900 4.120 -0.008 0.000 0.310 149 V C -0.782 175.248 176.094 -0.106 0.000 1.158 149 V CA -1.268 60.956 62.300 -0.126 0.000 1.029 149 V CB 2.001 33.803 31.823 -0.036 0.000 1.057 149 V HN 0.830 nan 8.190 nan 0.000 0.436 150 N N 1.625 120.307 118.700 -0.029 0.000 2.493 150 N HA 0.420 5.155 4.740 -0.008 0.000 0.275 150 N C -0.831 174.700 175.510 0.035 0.000 1.186 150 N CA -0.283 52.765 53.050 -0.002 0.000 0.978 150 N CB 0.595 39.089 38.487 0.011 0.000 1.184 150 N HN 1.004 nan 8.380 nan 0.000 0.487 151 H N 0.682 119.723 119.070 -0.047 0.000 2.622 151 H HA 0.288 4.839 4.556 -0.008 0.000 0.363 151 H C -1.907 173.405 175.328 -0.026 0.000 1.151 151 H CA -1.793 54.233 56.048 -0.036 0.000 1.184 151 H CB 2.197 31.931 29.762 -0.047 0.000 1.643 151 H HN 0.201 nan 8.280 nan 0.000 0.531 152 P HA -0.104 nan 4.420 nan 0.000 0.218 152 P C 1.124 178.461 177.300 0.062 0.000 1.146 152 P CA 1.196 64.227 63.100 -0.116 0.000 0.813 152 P CB 0.250 31.825 31.700 -0.208 0.000 0.778 153 L N -2.687 118.713 121.223 0.295 0.000 2.628 153 L HA 0.390 4.726 4.340 -0.008 0.000 0.229 153 L C 0.812 177.746 176.870 0.106 0.000 1.137 153 L CA -0.267 54.687 54.840 0.189 0.000 0.909 153 L CB -0.063 42.106 42.059 0.183 0.000 1.137 153 L HN -0.024 nan 8.230 nan 0.000 0.470 154 G N 0.387 109.254 108.800 0.112 0.000 2.657 154 G HA2 0.132 4.087 3.960 -0.008 0.000 0.303 154 G HA3 0.132 4.087 3.960 -0.008 0.000 0.303 154 G C -1.634 173.282 174.900 0.027 0.000 1.457 154 G CA -0.696 44.425 45.100 0.034 0.000 0.982 154 G HN -0.132 nan 8.290 nan 0.000 0.583 155 K N 1.557 121.957 120.400 0.000 0.000 2.298 155 K HA 0.256 4.572 4.320 -0.008 0.000 0.280 155 K C 0.471 177.047 176.600 -0.040 0.000 1.032 155 K CA -0.312 55.971 56.287 -0.006 0.000 0.958 155 K CB 0.185 32.688 32.500 0.005 0.000 0.978 155 K HN 0.460 nan 8.250 nan 0.000 0.472 156 N N 3.413 122.077 118.700 -0.060 0.000 2.716 156 N HA -0.192 4.544 4.740 -0.008 0.000 0.250 156 N C -0.104 175.319 175.510 -0.145 0.000 1.033 156 N CA 0.822 53.803 53.050 -0.115 0.000 0.727 156 N CB -0.456 37.972 38.487 -0.099 0.000 0.950 156 N HN 0.626 nan 8.380 nan 0.000 0.541 157 M N -0.859 118.662 119.600 -0.132 0.000 2.441 157 M HA 0.265 4.741 4.480 -0.008 0.000 0.244 157 M C 0.451 176.633 176.300 -0.198 0.000 1.122 157 M CA 0.408 55.622 55.300 -0.143 0.000 1.041 157 M CB 0.279 32.811 32.600 -0.113 0.000 1.438 157 M HN 0.126 nan 8.290 nan 0.000 0.484 158 I N 0.206 120.615 120.570 -0.268 0.000 2.411 158 I HA 0.643 4.809 4.170 -0.008 0.000 0.284 158 I C 0.307 175.947 176.117 -0.796 0.000 1.012 158 I CA -0.563 60.503 61.300 -0.390 0.000 1.119 158 I CB 1.594 39.427 38.000 -0.278 0.000 1.261 158 I HN 0.173 nan 8.210 nan 0.000 0.448 159 G N 4.276 112.558 108.800 -0.864 0.000 2.500 159 G HA2 0.849 4.804 3.960 -0.008 0.000 0.299 159 G HA3 0.849 4.804 3.960 -0.008 0.000 0.299 159 G C -2.108 172.472 174.900 -0.534 0.000 1.242 159 G CA -0.055 44.331 45.100 -1.191 0.000 0.859 159 G HN 0.814 nan 8.290 nan 0.000 0.481 160 A N -1.393 121.238 122.820 -0.315 0.000 2.608 160 A HA 0.693 5.008 4.320 -0.008 0.000 0.292 160 A C -2.006 175.506 177.584 -0.121 0.000 1.066 160 A CA -0.671 51.328 52.037 -0.063 0.000 0.676 160 A CB 0.833 19.956 19.000 0.205 0.000 1.277 160 A HN 0.950 nan 8.150 nan 0.000 0.413 161 F N 1.448 121.481 119.950 0.139 0.000 2.375 161 F HA 0.526 5.049 4.527 -0.008 0.000 0.362 161 F C -0.404 175.556 175.800 0.267 0.000 1.129 161 F CA 0.490 58.585 58.000 0.158 0.000 1.154 161 F CB 0.716 39.782 39.000 0.110 0.000 1.205 161 F HN 0.501 nan 8.300 nan 0.000 0.513 162 Y N 3.493 123.936 120.300 0.238 0.000 2.354 162 Y HA 0.367 4.913 4.550 -0.008 0.000 0.330 162 Y C -0.815 175.238 175.900 0.255 0.000 1.011 162 Y CA -1.073 57.160 58.100 0.222 0.000 1.099 162 Y CB 1.081 39.645 38.460 0.173 0.000 1.179 162 Y HN 0.397 nan 8.280 nan 0.000 0.442 163 Q N 7.065 126.782 119.800 -0.139 0.000 2.259 163 Q HA 0.410 4.745 4.340 -0.008 0.000 0.249 163 Q C -2.467 173.298 176.000 -0.392 0.000 0.914 163 Q CA -1.940 53.747 55.803 -0.194 0.000 0.904 163 Q CB 1.392 30.062 28.738 -0.114 0.000 1.213 163 Q HN 0.455 nan 8.270 nan 0.000 0.428 164 P HA 0.225 nan 4.420 nan 0.000 0.278 164 P C 0.243 177.145 177.300 -0.664 0.000 1.258 164 P CA -0.473 62.053 63.100 -0.956 0.000 0.811 164 P CB 1.261 32.193 31.700 -1.280 0.000 1.063 165 K N -0.275 119.852 120.400 -0.455 0.000 2.167 165 K HA 0.211 4.527 4.320 -0.008 0.000 0.203 165 K C 0.834 177.347 176.600 -0.145 0.000 1.052 165 K CA 0.829 56.988 56.287 -0.213 0.000 0.956 165 K CB -0.150 32.272 32.500 -0.130 0.000 0.735 165 K HN 0.648 nan 8.250 nan 0.000 0.451 166 A N -0.061 122.616 122.820 -0.237 0.000 2.608 166 A HA 0.553 4.868 4.320 -0.008 0.000 0.292 166 A C -1.457 176.032 177.584 -0.158 0.000 1.066 166 A CA -0.681 51.296 52.037 -0.100 0.000 0.676 166 A CB 1.644 20.608 19.000 -0.060 0.000 1.277 166 A HN -0.144 nan 8.150 nan 0.000 0.413 167 V N 0.907 120.805 119.914 -0.027 0.000 2.531 167 V HA 0.600 4.716 4.120 -0.008 0.000 0.301 167 V C -0.731 175.364 176.094 0.001 0.000 1.034 167 V CA -0.562 61.720 62.300 -0.031 0.000 0.865 167 V CB 1.666 33.508 31.823 0.032 0.000 0.995 167 V HN 0.772 nan 8.190 nan 0.000 0.424 168 V N 6.245 126.167 119.914 0.013 0.000 2.407 168 V HA 0.526 4.642 4.120 -0.008 0.000 0.291 168 V C -0.334 175.778 176.094 0.030 0.000 1.018 168 V CA -0.320 62.000 62.300 0.034 0.000 0.842 168 V CB 1.716 33.595 31.823 0.093 0.000 0.996 168 V HN 0.713 nan 8.190 nan 0.000 0.426 169 I N 3.835 124.379 120.570 -0.043 0.000 2.405 169 I HA 0.346 4.512 4.170 -0.008 0.000 0.280 169 I C -0.585 175.399 176.117 -0.221 0.000 1.027 169 I CA -0.283 60.961 61.300 -0.094 0.000 1.161 169 I CB 1.480 39.443 38.000 -0.063 0.000 1.300 169 I HN 0.499 nan 8.210 nan 0.000 0.463 170 D N 4.987 125.110 120.400 -0.462 0.000 2.411 170 D HA 0.072 4.707 4.640 -0.008 0.000 0.225 170 D C 1.483 177.543 176.300 -0.400 0.000 1.156 170 D CA -0.230 53.376 54.000 -0.656 0.000 0.874 170 D CB 1.358 41.185 40.800 -1.622 0.000 1.034 170 D HN 0.645 nan 8.370 nan 0.000 0.502 171 T N 0.618 115.044 114.554 -0.212 0.000 2.897 171 T HA -0.192 4.154 4.350 -0.008 0.000 0.271 171 T C 1.100 175.759 174.700 -0.068 0.000 1.084 171 T CA 0.813 62.855 62.100 -0.096 0.000 1.123 171 T CB 0.044 68.891 68.868 -0.035 0.000 0.865 171 T HN 0.220 nan 8.240 nan 0.000 0.496 172 D N 1.405 121.742 120.400 -0.105 0.000 2.178 172 D HA -0.084 4.552 4.640 -0.008 0.000 0.201 172 D C 2.413 178.735 176.300 0.036 0.000 0.980 172 D CA 1.309 55.296 54.000 -0.022 0.000 0.842 172 D CB -0.743 40.054 40.800 -0.004 0.000 0.948 172 D HN 0.782 nan 8.370 nan 0.000 0.472 173 C N -0.043 119.217 119.300 -0.067 0.000 2.422 173 C HA 0.057 4.513 4.460 -0.008 0.000 0.286 173 C C 2.553 177.586 174.990 0.071 0.000 1.412 173 C CA -0.212 58.758 59.018 -0.079 0.000 1.786 173 C CB -1.588 25.851 27.740 -0.502 0.000 1.835 173 C HN 0.226 nan 8.230 nan 0.000 0.533 174 L N 1.304 122.567 121.223 0.066 0.000 2.362 174 L HA -0.067 4.269 4.340 -0.008 0.000 0.219 174 L C 2.815 179.747 176.870 0.103 0.000 1.134 174 L CA 1.485 56.404 54.840 0.132 0.000 0.807 174 L CB -0.930 41.247 42.059 0.197 0.000 0.927 174 L HN 0.386 nan 8.230 nan 0.000 0.447 175 T N -1.064 113.543 114.554 0.088 0.000 2.803 175 T HA -0.164 4.182 4.350 -0.008 0.000 0.269 175 T C 1.830 176.574 174.700 0.072 0.000 1.052 175 T CA 1.968 64.100 62.100 0.053 0.000 1.136 175 T CB -0.268 68.640 68.868 0.066 0.000 0.864 175 T HN 0.542 nan 8.240 nan 0.000 0.467 176 T N -0.776 113.867 114.554 0.148 0.000 3.107 176 T HA 0.299 4.644 4.350 -0.008 0.000 0.249 176 T C 0.511 175.290 174.700 0.130 0.000 1.096 176 T CA -0.381 61.800 62.100 0.136 0.000 1.012 176 T CB -0.271 68.708 68.868 0.185 0.000 0.977 176 T HN 0.092 nan 8.240 nan 0.000 0.527 177 L N 3.573 124.880 121.223 0.140 0.000 2.410 177 L HA 0.393 4.728 4.340 -0.008 0.000 0.273 177 L C -2.324 174.612 176.870 0.111 0.000 1.144 177 L CA -2.034 52.892 54.840 0.144 0.000 0.863 177 L CB 0.183 42.355 42.059 0.189 0.000 1.140 177 L HN -0.044 nan 8.230 nan 0.000 0.463 178 P HA 0.006 nan 4.420 nan 0.000 0.265 178 P C 0.221 177.579 177.300 0.097 0.000 1.187 178 P CA 0.373 63.517 63.100 0.074 0.000 0.766 178 P CB 0.632 32.372 31.700 0.066 0.000 0.820 179 A N 4.363 127.220 122.820 0.061 0.000 1.927 179 A HA -0.294 4.021 4.320 -0.008 0.000 0.220 179 A C 2.135 179.813 177.584 0.157 0.000 1.185 179 A CA 1.732 53.821 52.037 0.086 0.000 0.639 179 A CB -0.808 18.197 19.000 0.009 0.000 0.820 179 A HN 0.538 nan 8.150 nan 0.000 0.451 180 R N -0.777 119.778 120.500 0.092 0.000 2.091 180 R HA -0.121 4.214 4.340 -0.008 0.000 0.238 180 R C 2.126 178.490 176.300 0.106 0.000 1.136 180 R CA 1.406 57.551 56.100 0.076 0.000 0.959 180 R CB -0.297 30.013 30.300 0.017 0.000 0.856 180 R HN 0.552 nan 8.270 nan 0.000 0.437 181 E N 0.101 120.370 120.200 0.115 0.000 2.110 181 E HA -0.196 4.150 4.350 -0.008 0.000 0.193 181 E C 1.731 178.413 176.600 0.137 0.000 0.988 181 E CA 0.921 57.388 56.400 0.112 0.000 0.804 181 E CB -0.266 29.499 29.700 0.109 0.000 0.745 181 E HN 0.278 nan 8.360 nan 0.000 0.458 182 F N 1.679 121.654 119.950 0.041 0.000 2.102 182 F HA -0.188 4.335 4.527 -0.008 0.000 0.298 182 F C 2.330 178.157 175.800 0.045 0.000 1.105 182 F CA 1.669 59.677 58.000 0.014 0.000 1.239 182 F CB -0.219 38.767 39.000 -0.024 0.000 0.991 182 F HN -0.011 nan 8.300 nan 0.000 0.474 183 A N 0.420 123.423 122.820 0.306 0.000 1.902 183 A HA -0.094 4.221 4.320 -0.008 0.000 0.217 183 A C 2.383 180.025 177.584 0.097 0.000 1.181 183 A CA 1.751 53.961 52.037 0.289 0.000 0.623 183 A CB -1.601 17.606 19.000 0.345 0.000 0.818 183 A HN 0.523 nan 8.150 nan 0.000 0.443 184 A N -0.425 122.435 122.820 0.066 0.000 1.940 184 A HA 0.057 4.372 4.320 -0.008 0.000 0.219 184 A C 2.408 180.000 177.584 0.013 0.000 1.176 184 A CA 2.049 54.108 52.037 0.036 0.000 0.631 184 A CB -1.410 17.618 19.000 0.046 0.000 0.814 184 A HN 0.760 nan 8.150 nan 0.000 0.446 185 G N -1.145 107.631 108.800 -0.039 0.000 2.418 185 G HA2 -0.216 3.739 3.960 -0.008 0.000 0.217 185 G HA3 -0.216 3.739 3.960 -0.008 0.000 0.217 185 G C 1.499 176.348 174.900 -0.086 0.000 1.158 185 G CA 1.191 46.243 45.100 -0.080 0.000 0.771 185 G HN 0.335 nan 8.290 nan 0.000 0.545 186 M N 1.170 120.682 119.600 -0.147 0.000 2.213 186 M HA 0.007 4.482 4.480 -0.008 0.000 0.263 186 M C 2.981 179.301 176.300 0.033 0.000 1.062 186 M CA 1.180 56.445 55.300 -0.059 0.000 1.105 186 M CB -1.010 31.599 32.600 0.015 0.000 1.385 186 M HN 0.341 nan 8.290 nan 0.000 0.417 187 A N 0.010 122.851 122.820 0.035 0.000 1.978 187 A HA -0.167 4.149 4.320 -0.008 0.000 0.220 187 A C 2.026 179.643 177.584 0.054 0.000 1.170 187 A CA 1.489 53.550 52.037 0.040 0.000 0.636 187 A CB -0.407 18.602 19.000 0.015 0.000 0.810 187 A HN 0.451 nan 8.150 nan 0.000 0.448 188 E N -0.353 119.887 120.200 0.066 0.000 2.122 188 E HA -0.040 4.305 4.350 -0.008 0.000 0.190 188 E C 2.213 178.909 176.600 0.160 0.000 0.977 188 E CA 1.029 57.474 56.400 0.074 0.000 0.820 188 E CB -0.568 29.196 29.700 0.108 0.000 0.770 188 E HN 0.405 nan 8.360 nan 0.000 0.462 189 V N 1.897 121.947 119.914 0.227 0.000 2.295 189 V HA -0.235 3.880 4.120 -0.008 0.000 0.246 189 V C 2.441 178.760 176.094 0.375 0.000 1.049 189 V CA 1.462 63.992 62.300 0.384 0.000 1.024 189 V CB -0.482 31.488 31.823 0.245 0.000 0.648 189 V HN 0.185 nan 8.190 nan 0.000 0.447 190 I N -0.234 120.451 120.570 0.192 0.000 2.286 190 I HA -0.263 3.903 4.170 -0.008 0.000 0.248 190 I C 2.552 178.809 176.117 0.234 0.000 1.115 190 I CA 1.492 62.886 61.300 0.158 0.000 1.392 190 I CB -0.372 37.677 38.000 0.082 0.000 1.065 190 I HN 0.250 nan 8.210 nan 0.000 0.418 191 K N 0.891 121.384 120.400 0.156 0.000 2.044 191 K HA -0.239 4.076 4.320 -0.008 0.000 0.210 191 K C 2.001 178.680 176.600 0.131 0.000 1.049 191 K CA 1.975 58.306 56.287 0.074 0.000 0.927 191 K CB -0.512 31.948 32.500 -0.067 0.000 0.713 191 K HN 0.201 nan 8.250 nan 0.000 0.443 192 Y N -0.256 120.226 120.300 0.303 0.000 2.165 192 Y HA -0.138 4.407 4.550 -0.008 0.000 0.286 192 Y C 2.397 178.553 175.900 0.426 0.000 1.155 192 Y CA 1.688 60.024 58.100 0.393 0.000 1.164 192 Y CB -0.989 37.689 38.460 0.362 0.000 0.978 192 Y HN 0.262 nan 8.280 nan 0.000 0.513 193 G N -0.084 109.094 108.800 0.629 0.000 2.421 193 G HA2 -0.216 3.739 3.960 -0.008 0.000 0.216 193 G HA3 -0.216 3.739 3.960 -0.008 0.000 0.216 193 G C 1.714 176.861 174.900 0.410 0.000 1.171 193 G CA 1.221 46.678 45.100 0.594 0.000 0.775 193 G HN 0.399 nan 8.290 nan 0.000 0.543 194 I N 1.333 122.094 120.570 0.319 0.000 2.179 194 I HA -0.131 4.035 4.170 -0.008 0.000 0.242 194 I C 2.726 178.839 176.117 -0.007 0.000 1.088 194 I CA 1.443 62.787 61.300 0.073 0.000 1.357 194 I CB -0.215 37.827 38.000 0.069 0.000 1.051 194 I HN 0.351 nan 8.210 nan 0.000 0.409 195 I N -2.788 117.755 120.570 -0.045 0.000 2.852 195 I HA -0.124 4.042 4.170 -0.008 0.000 0.264 195 I C 1.764 177.691 176.117 -0.317 0.000 1.179 195 I CA 1.334 62.472 61.300 -0.269 0.000 1.480 195 I CB -0.146 37.547 38.000 -0.512 0.000 1.111 195 I HN 0.084 nan 8.210 nan 0.000 0.441 196 Y N 0.138 120.526 120.300 0.146 0.000 2.512 196 Y HA 0.373 4.920 4.550 -0.005 0.000 0.268 196 Y C 0.063 176.043 175.900 0.132 0.000 1.102 196 Y CA -0.641 57.537 58.100 0.130 0.000 1.261 196 Y CB 0.564 39.114 38.460 0.150 0.000 1.250 196 Y HN 0.095 nan 8.280 nan 0.000 0.506 197 D N -0.550 120.055 120.400 0.341 0.000 2.602 197 D HA 0.154 4.790 4.640 -0.008 0.000 0.245 197 D C 0.603 177.090 176.300 0.312 0.000 1.325 197 D CA 0.055 54.230 54.000 0.291 0.000 0.952 197 D CB 2.032 43.002 40.800 0.282 0.000 1.317 197 D HN -0.030 nan 8.370 nan 0.000 0.577 198 S N 2.911 118.746 115.700 0.224 0.000 2.355 198 S HA -0.117 4.349 4.470 -0.008 0.000 0.222 198 S C 2.010 176.781 174.600 0.284 0.000 1.031 198 S CA 1.688 60.013 58.200 0.209 0.000 0.993 198 S CB -0.084 63.191 63.200 0.125 0.000 0.859 198 S HN 0.556 nan 8.310 nan 0.000 0.453 199 A N 0.589 123.566 122.820 0.262 0.000 1.908 199 A HA -0.033 4.283 4.320 -0.008 0.000 0.218 199 A C 2.003 179.827 177.584 0.399 0.000 1.181 199 A CA 1.716 53.923 52.037 0.282 0.000 0.627 199 A CB -1.114 18.024 19.000 0.229 0.000 0.818 199 A HN 0.675 nan 8.150 nan 0.000 0.445 200 F N -0.810 119.294 119.950 0.256 0.000 2.234 200 F HA -0.050 4.472 4.527 -0.007 0.000 0.299 200 F C 1.779 177.797 175.800 0.364 0.000 1.087 200 F CA 1.012 59.188 58.000 0.292 0.000 1.340 200 F CB -0.450 38.658 39.000 0.180 0.000 1.031 200 F HN 0.300 nan 8.300 nan 0.000 0.500 201 F N 1.132 121.188 119.950 0.178 0.000 2.113 201 F HA -0.193 4.333 4.527 -0.002 0.000 0.297 201 F C 2.204 178.030 175.800 0.043 0.000 1.103 201 F CA 2.034 60.067 58.000 0.056 0.000 1.248 201 F CB -0.574 38.480 39.000 0.089 0.000 0.999 201 F HN -0.129 nan 8.300 nan 0.000 0.475 202 D N -0.402 120.179 120.400 0.301 0.000 2.104 202 D HA -0.272 4.364 4.640 -0.008 0.000 0.194 202 D C 1.816 178.154 176.300 0.064 0.000 0.994 202 D CA 1.605 55.713 54.000 0.181 0.000 0.830 202 D CB -0.992 39.934 40.800 0.210 0.000 0.959 202 D HN 0.553 nan 8.370 nan 0.000 0.452 203 W N 1.391 122.666 121.300 -0.041 0.000 2.358 203 W HA -0.117 4.537 4.660 -0.009 0.000 0.303 203 W C 2.075 178.479 176.519 -0.192 0.000 1.208 203 W CA 1.091 58.392 57.345 -0.072 0.000 1.274 203 W CB -0.314 29.179 29.460 0.055 0.000 1.138 203 W HN -0.080 nan 8.180 nan 0.000 0.515 204 L N 0.275 121.445 121.223 -0.089 0.000 2.046 204 L HA -0.223 4.112 4.340 -0.008 0.000 0.208 204 L C 2.459 179.096 176.870 -0.387 0.000 1.077 204 L CA 1.738 56.401 54.840 -0.295 0.000 0.747 204 L CB -0.927 40.876 42.059 -0.426 0.000 0.896 204 L HN 0.027 nan 8.230 nan 0.000 0.432 205 E N 0.007 119.963 120.200 -0.408 0.000 2.077 205 E HA -0.243 4.103 4.350 -0.008 0.000 0.193 205 E C 2.296 178.733 176.600 -0.272 0.000 0.989 205 E CA 1.239 57.445 56.400 -0.324 0.000 0.800 205 E CB -0.136 29.421 29.700 -0.238 0.000 0.746 205 E HN 0.515 nan 8.360 nan 0.000 0.452 206 A N 0.887 123.524 122.820 -0.306 0.000 1.898 206 A HA -0.148 4.168 4.320 -0.008 0.000 0.216 206 A C 1.875 179.223 177.584 -0.394 0.000 1.181 206 A CA 1.112 52.960 52.037 -0.314 0.000 0.620 206 A CB -0.016 18.793 19.000 -0.319 0.000 0.819 206 A HN 0.096 nan 8.150 nan 0.000 0.442 207 Q N -1.500 117.932 119.800 -0.613 0.000 2.220 207 Q HA 0.198 4.533 4.340 -0.008 0.000 0.205 207 Q C 1.309 177.112 176.000 -0.329 0.000 0.865 207 Q CA 0.021 55.469 55.803 -0.591 0.000 0.960 207 Q CB 0.293 28.347 28.738 -1.139 0.000 1.097 207 Q HN 0.620 nan 8.270 nan 0.000 0.493 208 M N 1.302 120.765 119.600 -0.228 0.000 2.106 208 M HA -0.206 4.270 4.480 -0.008 0.000 0.259 208 M C 1.805 178.168 176.300 0.106 0.000 1.068 208 M CA 1.783 57.063 55.300 -0.034 0.000 1.100 208 M CB -0.103 32.458 32.600 -0.065 0.000 1.351 208 M HN 0.242 nan 8.290 nan 0.000 0.404 209 E N -1.018 119.186 120.200 0.006 0.000 2.106 209 E HA -0.127 4.218 4.350 -0.008 0.000 0.192 209 E C 1.833 178.477 176.600 0.073 0.000 0.984 209 E CA 1.075 57.505 56.400 0.050 0.000 0.806 209 E CB -0.125 29.561 29.700 -0.023 0.000 0.750 209 E HN 0.604 nan 8.360 nan 0.000 0.458 210 A N 0.820 123.644 122.820 0.006 0.000 1.898 210 A HA -0.146 4.170 4.320 -0.008 0.000 0.216 210 A C 2.137 179.762 177.584 0.067 0.000 1.181 210 A CA 0.983 53.027 52.037 0.011 0.000 0.620 210 A CB -0.641 18.333 19.000 -0.043 0.000 0.819 210 A HN 0.271 nan 8.150 nan 0.000 0.442 211 L N -2.147 119.136 121.223 0.100 0.000 2.012 211 L HA -0.245 4.091 4.340 -0.008 0.000 0.210 211 L C 2.532 179.475 176.870 0.122 0.000 1.073 211 L CA 1.663 56.598 54.840 0.158 0.000 0.748 211 L CB -0.677 41.489 42.059 0.178 0.000 0.891 211 L HN 0.470 nan 8.230 nan 0.000 0.431 212 Y N -0.568 119.819 120.300 0.144 0.000 2.421 212 Y HA -0.115 4.430 4.550 -0.008 0.000 0.292 212 Y C 2.338 178.178 175.900 -0.100 0.000 1.136 212 Y CA 0.829 58.941 58.100 0.022 0.000 1.255 212 Y CB -0.328 38.208 38.460 0.128 0.000 0.991 212 Y HN 0.131 nan 8.280 nan 0.000 0.552 213 A N -0.448 122.410 122.820 0.064 0.000 2.251 213 A HA 0.204 4.519 4.320 -0.008 0.000 0.209 213 A C 0.999 178.565 177.584 -0.029 0.000 1.187 213 A CA 0.063 52.104 52.037 0.007 0.000 0.823 213 A CB -0.770 18.243 19.000 0.022 0.000 0.846 213 A HN 0.498 nan 8.150 nan 0.000 0.486 214 L N -0.392 120.800 121.223 -0.052 0.000 3.634 214 L HA -0.215 4.121 4.340 -0.008 0.000 0.423 214 L C -0.212 176.671 176.870 0.020 0.000 1.253 214 L CA 0.402 55.222 54.840 -0.032 0.000 0.885 214 L CB -2.071 39.940 42.059 -0.079 0.000 1.789 214 L HN 0.544 nan 8.230 nan 0.000 0.904 215 D N 0.379 120.806 120.400 0.045 0.000 2.417 215 D HA 0.104 4.739 4.640 -0.008 0.000 0.250 215 D C 1.338 177.682 176.300 0.074 0.000 1.166 215 D CA 0.156 54.188 54.000 0.053 0.000 0.881 215 D CB 0.785 41.619 40.800 0.057 0.000 1.164 215 D HN 0.282 nan 8.370 nan 0.000 0.467 216 E N 1.881 122.115 120.200 0.057 0.000 2.085 216 E HA -0.241 4.104 4.350 -0.008 0.000 0.194 216 E C 1.677 178.327 176.600 0.084 0.000 0.994 216 E CA 0.932 57.366 56.400 0.057 0.000 0.801 216 E CB 0.101 29.821 29.700 0.033 0.000 0.743 216 E HN 0.606 nan 8.360 nan 0.000 0.453 217 Q N 0.194 120.051 119.800 0.094 0.000 2.050 217 Q HA -0.129 4.207 4.340 -0.008 0.000 0.202 217 Q C 2.311 178.441 176.000 0.217 0.000 0.980 217 Q CA 1.371 57.250 55.803 0.127 0.000 0.840 217 Q CB -0.436 28.367 28.738 0.108 0.000 0.898 217 Q HN 0.261 nan 8.270 nan 0.000 0.424 218 A N 1.301 124.266 122.820 0.242 0.000 1.865 218 A HA -0.178 4.138 4.320 -0.008 0.000 0.217 218 A C 2.324 180.148 177.584 0.401 0.000 1.191 218 A CA 1.370 53.650 52.037 0.404 0.000 0.623 218 A CB -0.917 18.236 19.000 0.255 0.000 0.826 218 A HN 0.299 nan 8.150 nan 0.000 0.444 219 L N -0.957 120.413 121.223 0.244 0.000 1.989 219 L HA -0.209 4.126 4.340 -0.008 0.000 0.211 219 L C 2.864 179.820 176.870 0.143 0.000 1.071 219 L CA 1.980 56.932 54.840 0.187 0.000 0.749 219 L CB -1.138 40.999 42.059 0.130 0.000 0.890 219 L HN 0.363 nan 8.230 nan 0.000 0.431 220 T N -1.355 113.268 114.554 0.116 0.000 2.684 220 T HA -0.287 4.058 4.350 -0.008 0.000 0.267 220 T C 1.686 176.417 174.700 0.052 0.000 1.036 220 T CA 1.818 63.955 62.100 0.061 0.000 1.148 220 T CB -0.398 68.501 68.868 0.051 0.000 0.863 220 T HN 0.344 nan 8.240 nan 0.000 0.436 221 Y N 1.687 121.980 120.300 -0.012 0.000 2.163 221 Y HA 0.014 4.559 4.550 -0.009 0.000 0.288 221 Y C 2.494 178.280 175.900 -0.190 0.000 1.136 221 Y CA 1.013 59.027 58.100 -0.143 0.000 1.147 221 Y CB -0.637 37.697 38.460 -0.210 0.000 0.987 221 Y HN 0.179 nan 8.280 nan 0.000 0.509 222 A N 0.643 123.527 122.820 0.106 0.000 1.865 222 A HA -0.208 4.108 4.320 -0.008 0.000 0.217 222 A C 2.250 179.835 177.584 0.002 0.000 1.191 222 A CA 2.252 54.414 52.037 0.208 0.000 0.623 222 A CB -1.207 18.042 19.000 0.416 0.000 0.826 222 A HN 0.573 nan 8.150 nan 0.000 0.444 223 I N -0.355 120.203 120.570 -0.021 0.000 2.252 223 I HA -0.239 3.926 4.170 -0.008 0.000 0.245 223 I C 2.937 178.931 176.117 -0.206 0.000 1.102 223 I CA 0.976 62.227 61.300 -0.081 0.000 1.385 223 I CB -0.375 37.600 38.000 -0.041 0.000 1.064 223 I HN 0.358 nan 8.210 nan 0.000 0.414 224 A N 0.801 123.470 122.820 -0.252 0.000 1.902 224 A HA -0.237 4.079 4.320 -0.008 0.000 0.217 224 A C 2.348 179.648 177.584 -0.475 0.000 1.181 224 A CA 1.715 53.562 52.037 -0.316 0.000 0.623 224 A CB -0.475 18.353 19.000 -0.286 0.000 0.818 224 A HN 0.254 nan 8.150 nan 0.000 0.443 225 R N -0.031 120.050 120.500 -0.698 0.000 2.075 225 R HA -0.093 4.243 4.340 -0.008 0.000 0.232 225 R C 1.981 177.762 176.300 -0.866 0.000 1.126 225 R CA 2.090 57.628 56.100 -0.936 0.000 0.963 225 R CB -1.587 27.813 30.300 -1.500 0.000 0.858 225 R HN 0.543 nan 8.270 nan 0.000 0.435 226 C N -0.862 117.982 119.300 -0.759 0.000 2.429 226 C HA -0.111 4.344 4.460 -0.008 0.000 0.277 226 C C 2.879 177.424 174.990 -0.743 0.000 1.262 226 C CA 0.828 59.317 59.018 -0.881 0.000 1.733 226 C CB -1.168 26.252 27.740 -0.534 0.000 2.010 226 C HN 0.634 nan 8.230 nan 0.000 0.483 227 C N 0.016 119.047 119.300 -0.448 0.000 2.429 227 C HA -0.141 4.314 4.460 -0.008 0.000 0.277 227 C C 2.751 177.551 174.990 -0.317 0.000 1.262 227 C CA 0.925 59.762 59.018 -0.301 0.000 1.733 227 C CB -1.523 26.094 27.740 -0.205 0.000 2.010 227 C HN 0.649 nan 8.230 nan 0.000 0.483 228 Q N 0.483 120.062 119.800 -0.368 0.000 2.020 228 Q HA -0.133 4.202 4.340 -0.008 0.000 0.202 228 Q C 2.163 177.965 176.000 -0.330 0.000 0.982 228 Q CA 1.521 57.128 55.803 -0.326 0.000 0.838 228 Q CB -0.221 28.310 28.738 -0.345 0.000 0.899 228 Q HN 0.667 nan 8.270 nan 0.000 0.423 229 I N 0.806 121.121 120.570 -0.426 0.000 2.163 229 I HA -0.329 3.836 4.170 -0.008 0.000 0.243 229 I C 2.543 178.452 176.117 -0.348 0.000 1.085 229 I CA 1.325 62.389 61.300 -0.393 0.000 1.347 229 I CB -0.307 37.438 38.000 -0.426 0.000 1.044 229 I HN 0.183 nan 8.210 nan 0.000 0.408 230 K N 1.111 121.320 120.400 -0.319 0.000 2.097 230 K HA -0.178 4.137 4.320 -0.008 0.000 0.206 230 K C 2.201 178.724 176.600 -0.129 0.000 1.049 230 K CA 1.395 57.608 56.287 -0.124 0.000 0.933 230 K CB -0.114 32.391 32.500 0.009 0.000 0.717 230 K HN 0.305 nan 8.250 nan 0.000 0.442 231 A N 1.286 124.010 122.820 -0.160 0.000 1.940 231 A HA -0.217 4.098 4.320 -0.008 0.000 0.219 231 A C 1.794 179.295 177.584 -0.139 0.000 1.176 231 A CA 1.786 53.740 52.037 -0.139 0.000 0.631 231 A CB -0.407 18.489 19.000 -0.173 0.000 0.814 231 A HN 0.474 nan 8.150 nan 0.000 0.446 232 E N -0.522 119.575 120.200 -0.173 0.000 2.046 232 E HA -0.077 4.268 4.350 -0.008 0.000 0.190 232 E C 2.014 178.523 176.600 -0.151 0.000 0.982 232 E CA 1.050 57.357 56.400 -0.156 0.000 0.800 232 E CB -0.286 29.313 29.700 -0.170 0.000 0.756 232 E HN 0.368 nan 8.360 nan 0.000 0.449 233 V N 1.345 121.127 119.914 -0.220 0.000 2.282 233 V HA -0.258 3.858 4.120 -0.008 0.000 0.249 233 V C 2.373 178.417 176.094 -0.084 0.000 1.057 233 V CA 1.457 63.633 62.300 -0.207 0.000 1.032 233 V CB -0.442 31.162 31.823 -0.366 0.000 0.645 233 V HN 0.126 nan 8.190 nan 0.000 0.447 234 V N 0.111 119.985 119.914 -0.066 0.000 2.307 234 V HA -0.231 3.885 4.120 -0.008 0.000 0.245 234 V C 2.681 178.751 176.094 -0.040 0.000 1.045 234 V CA 2.036 64.320 62.300 -0.027 0.000 1.024 234 V CB -1.083 30.738 31.823 -0.004 0.000 0.651 234 V HN 0.565 nan 8.190 nan 0.000 0.449 235 A N -0.976 121.810 122.820 -0.057 0.000 1.972 235 A HA -0.284 4.032 4.320 -0.008 0.000 0.219 235 A C 2.220 179.776 177.584 -0.048 0.000 1.169 235 A CA 1.984 53.987 52.037 -0.056 0.000 0.635 235 A CB -0.482 18.477 19.000 -0.068 0.000 0.810 235 A HN 0.612 nan 8.150 nan 0.000 0.446 236 Q N -0.935 118.836 119.800 -0.047 0.000 2.311 236 Q HA -0.161 4.175 4.340 -0.008 0.000 0.203 236 Q C 1.402 177.391 176.000 -0.018 0.000 0.954 236 Q CA 1.307 57.090 55.803 -0.032 0.000 0.885 236 Q CB -0.066 28.652 28.738 -0.032 0.000 0.963 236 Q HN 0.608 nan 8.270 nan 0.000 0.471 237 D N 0.060 120.450 120.400 -0.017 0.000 2.183 237 D HA -0.143 4.493 4.640 -0.008 0.000 0.203 237 D C 1.452 177.740 176.300 -0.021 0.000 0.969 237 D CA 0.802 54.799 54.000 -0.006 0.000 0.842 237 D CB 0.259 41.062 40.800 0.004 0.000 0.957 237 D HN 0.208 nan 8.370 nan 0.000 0.484 238 E N 0.480 120.659 120.200 -0.035 0.000 2.153 238 E HA -0.077 4.268 4.350 -0.008 0.000 0.194 238 E C 0.801 177.381 176.600 -0.033 0.000 0.988 238 E CA 0.816 57.189 56.400 -0.045 0.000 0.811 238 E CB -0.004 29.665 29.700 -0.053 0.000 0.746 238 E HN 0.397 nan 8.360 nan 0.000 0.466 243 I N 1.117 121.731 120.570 0.073 0.000 2.546 243 I HA 0.115 4.280 4.170 -0.008 0.000 0.255 243 I C 2.624 178.849 176.117 0.180 0.000 1.163 243 I CA 1.435 62.812 61.300 0.128 0.000 1.457 243 I CB -0.016 38.063 38.000 0.131 0.000 1.092 243 I HN 0.390 nan 8.210 nan 0.000 0.434 244 R N 0.903 121.477 120.500 0.124 0.000 2.148 244 R HA -0.114 4.222 4.340 -0.008 0.000 0.227 244 R C 2.133 178.507 176.300 0.123 0.000 1.103 244 R CA 1.235 57.417 56.100 0.135 0.000 0.983 244 R CB -0.193 30.158 30.300 0.085 0.000 0.874 244 R HN 0.454 nan 8.270 nan 0.000 0.451 245 A N 0.712 123.581 122.820 0.081 0.000 2.121 245 A HA -0.056 4.259 4.320 -0.008 0.000 0.218 245 A C 1.953 179.552 177.584 0.026 0.000 1.154 245 A CA 0.734 52.796 52.037 0.041 0.000 0.679 245 A CB -0.331 18.686 19.000 0.028 0.000 0.795 245 A HN 0.334 nan 8.150 nan 0.000 0.458 246 L N -0.681 120.571 121.223 0.048 0.000 2.456 246 L HA -0.088 4.248 4.340 -0.008 0.000 0.224 246 L C 1.928 178.762 176.870 -0.059 0.000 1.148 246 L CA 0.400 55.221 54.840 -0.031 0.000 0.825 246 L CB -0.452 41.541 42.059 -0.110 0.000 0.937 246 L HN 0.381 nan 8.230 nan 0.000 0.450 247 L N -0.175 121.069 121.223 0.035 0.000 2.456 247 L HA -0.124 4.211 4.340 -0.008 0.000 0.224 247 L C 1.282 178.104 176.870 -0.079 0.000 1.148 247 L CA 0.414 55.263 54.840 0.015 0.000 0.825 247 L CB -0.398 41.708 42.059 0.077 0.000 0.937 247 L HN 0.328 nan 8.230 nan 0.000 0.450 248 N N 0.456 119.084 118.700 -0.121 0.000 2.362 248 N HA 0.034 4.769 4.740 -0.008 0.000 0.204 248 N C 0.210 175.782 175.510 0.104 0.000 1.166 248 N CA -0.062 52.855 53.050 -0.222 0.000 0.831 248 N CB -0.103 38.275 38.487 -0.182 0.000 1.008 248 N HN 0.078 nan 8.380 nan 0.000 0.472 249 L N 0.569 121.852 121.223 0.101 0.000 2.660 249 L HA 0.161 4.497 4.340 -0.008 0.000 0.272 249 L C 1.299 178.309 176.870 0.232 0.000 1.194 249 L CA 0.834 55.752 54.840 0.130 0.000 0.945 249 L CB -0.569 41.521 42.059 0.052 0.000 1.212 249 L HN 0.431 nan 8.230 nan 0.000 0.490 250 G N 2.897 111.846 108.800 0.249 0.000 2.241 250 G HA2 -0.313 3.643 3.960 -0.008 0.000 0.244 250 G HA3 -0.313 3.643 3.960 -0.008 0.000 0.244 250 G C 1.219 176.258 174.900 0.231 0.000 0.998 250 G CA 0.446 45.698 45.100 0.254 0.000 0.621 250 G HN 0.784 nan 8.290 nan 0.000 0.519 251 H N 0.614 119.756 119.070 0.121 0.000 2.387 251 H HA -0.088 4.463 4.556 -0.008 0.000 0.299 251 H C 2.801 178.277 175.328 0.246 0.000 1.099 251 H CA 1.761 57.883 56.048 0.125 0.000 1.315 251 H CB -0.040 29.873 29.762 0.251 0.000 1.380 251 H HN 0.485 nan 8.280 nan 0.000 0.513 252 T N 1.079 115.807 114.554 0.289 0.000 2.595 252 T HA -0.163 4.183 4.350 -0.008 0.000 0.264 252 T C 1.819 176.578 174.700 0.099 0.000 1.058 252 T CA 1.440 63.614 62.100 0.124 0.000 1.166 252 T CB -0.573 68.225 68.868 -0.115 0.000 0.863 252 T HN 0.156 nan 8.240 nan 0.000 0.415 253 F N 1.530 121.582 119.950 0.170 0.000 2.171 253 F HA 0.052 4.574 4.527 -0.007 0.000 0.300 253 F C 2.688 178.577 175.800 0.149 0.000 1.090 253 F CA 0.909 59.037 58.000 0.213 0.000 1.293 253 F CB -1.213 37.875 39.000 0.145 0.000 1.013 253 F HN 0.242 nan 8.300 nan 0.000 0.486 254 G N -0.860 108.070 108.800 0.216 0.000 2.459 254 G HA2 -0.300 3.655 3.960 -0.008 0.000 0.217 254 G HA3 -0.300 3.655 3.960 -0.008 0.000 0.217 254 G C 1.259 176.087 174.900 -0.120 0.000 1.183 254 G CA 1.289 46.361 45.100 -0.046 0.000 0.776 254 G HN 0.404 nan 8.290 nan 0.000 0.552 255 H N 0.566 119.652 119.070 0.027 0.000 2.421 255 H HA 0.164 4.716 4.556 -0.008 0.000 0.298 255 H C 2.820 178.075 175.328 -0.122 0.000 1.087 255 H CA 1.042 57.086 56.048 -0.007 0.000 1.330 255 H CB 0.033 29.822 29.762 0.044 0.000 1.388 255 H HN 0.430 nan 8.280 nan 0.000 0.526 256 A N 0.688 123.504 122.820 -0.007 0.000 1.933 256 A HA -0.123 4.192 4.320 -0.008 0.000 0.218 256 A C 2.293 179.603 177.584 -0.457 0.000 1.175 256 A CA 1.330 53.233 52.037 -0.222 0.000 0.628 256 A CB -0.526 18.445 19.000 -0.049 0.000 0.814 256 A HN 0.353 nan 8.150 nan 0.000 0.444 257 I N -0.690 119.662 120.570 -0.365 0.000 2.202 257 I HA -0.225 3.941 4.170 -0.008 0.000 0.242 257 I C 2.518 178.377 176.117 -0.430 0.000 1.091 257 I CA 1.467 62.463 61.300 -0.507 0.000 1.368 257 I CB -0.512 37.157 38.000 -0.552 0.000 1.058 257 I HN 0.416 nan 8.210 nan 0.000 0.410 258 E N 1.039 121.073 120.200 -0.277 0.000 2.085 258 E HA -0.231 4.114 4.350 -0.008 0.000 0.194 258 E C 2.335 178.840 176.600 -0.159 0.000 0.994 258 E CA 1.391 57.697 56.400 -0.157 0.000 0.801 258 E CB -0.170 29.507 29.700 -0.039 0.000 0.743 258 E HN 0.508 nan 8.360 nan 0.000 0.453 259 A N 1.244 123.923 122.820 -0.235 0.000 1.877 259 A HA -0.234 4.082 4.320 -0.008 0.000 0.216 259 A C 2.086 179.488 177.584 -0.304 0.000 1.186 259 A CA 1.629 53.489 52.037 -0.294 0.000 0.620 259 A CB -0.764 17.921 19.000 -0.526 0.000 0.822 259 A HN 0.352 nan 8.150 nan 0.000 0.443 260 H N -0.862 117.896 119.070 -0.519 0.000 2.321 260 H HA -0.067 4.485 4.556 -0.007 0.000 0.300 260 H C 1.741 176.954 175.328 -0.191 0.000 1.087 260 H CA 1.937 57.807 56.048 -0.296 0.000 1.319 260 H CB -0.096 29.454 29.762 -0.352 0.000 1.379 260 H HN 0.304 nan 8.280 nan 0.000 0.501 261 M N 0.484 119.974 119.600 -0.184 0.000 2.476 261 M HA 0.083 4.558 4.480 -0.008 0.000 0.262 261 M C 1.104 177.362 176.300 -0.069 0.000 1.079 261 M CA 1.012 56.228 55.300 -0.140 0.000 1.104 261 M CB -0.980 31.501 32.600 -0.199 0.000 1.409 261 M HN 0.450 nan 8.290 nan 0.000 0.467 262 G N 0.101 108.862 108.800 -0.065 0.000 2.690 262 G HA2 -0.239 3.717 3.960 -0.008 0.000 0.686 262 G HA3 -0.239 3.717 3.960 -0.008 0.000 0.686 262 G C -0.760 174.180 174.900 0.067 0.000 1.277 262 G CA -0.664 44.442 45.100 0.010 0.000 0.799 262 G HN 0.435 nan 8.290 nan 0.000 0.613 263 Y N 1.358 121.656 120.300 -0.004 0.000 2.881 263 Y HA 0.268 4.814 4.550 -0.007 0.000 0.335 263 Y C 1.678 177.598 175.900 0.033 0.000 1.263 263 Y CA 1.866 59.971 58.100 0.008 0.000 1.572 263 Y CB 0.223 38.676 38.460 -0.012 0.000 1.237 263 Y HN 2.474 nan 8.280 nan 0.000 0.568 264 G N 5.262 113.673 108.800 -0.649 0.000 2.379 264 G HA2 -0.422 3.533 3.960 -0.008 0.000 0.297 264 G HA3 -0.422 3.533 3.960 -0.008 0.000 0.297 264 G C 0.982 175.795 174.900 -0.145 0.000 1.004 264 G CA 0.725 45.520 45.100 -0.510 0.000 0.921 264 G HN 0.847 nan 8.290 nan 0.000 0.511 265 N N -1.301 117.399 118.700 -0.001 0.000 2.322 265 N HA 0.007 4.743 4.740 -0.008 0.000 0.186 265 N C 0.257 175.877 175.510 0.182 0.000 1.037 265 N CA 0.497 53.614 53.050 0.113 0.000 0.869 265 N CB 0.232 38.825 38.487 0.177 0.000 1.036 265 N HN 0.360 nan 8.380 nan 0.000 0.439 266 W N 1.944 123.212 121.300 -0.054 0.000 2.417 266 W HA 0.486 5.141 4.660 -0.009 0.000 0.317 266 W C -0.024 176.462 176.519 -0.055 0.000 1.121 266 W CA -0.397 56.923 57.345 -0.042 0.000 1.208 266 W CB 0.580 30.017 29.460 -0.038 0.000 1.253 266 W HN -0.045 nan 8.180 nan 0.000 0.533 267 L N 2.971 124.258 121.223 0.106 0.000 2.436 267 L HA 0.038 4.374 4.340 -0.008 0.000 0.265 267 L C 1.881 178.819 176.870 0.113 0.000 1.168 267 L CA -0.460 54.424 54.840 0.075 0.000 0.815 267 L CB 0.489 42.567 42.059 0.032 0.000 1.109 267 L HN 0.608 nan 8.230 nan 0.000 0.462 268 H N 1.955 121.036 119.070 0.017 0.000 2.319 268 H HA -0.169 4.383 4.556 -0.007 0.000 0.297 268 H C 1.784 177.098 175.328 -0.023 0.000 1.097 268 H CA 2.091 58.126 56.048 -0.021 0.000 1.285 268 H CB 0.023 29.760 29.762 -0.042 0.000 1.368 268 H HN 0.791 nan 8.280 nan 0.000 0.495 269 G N -0.240 108.530 108.800 -0.050 0.000 2.432 269 G HA2 -0.254 3.701 3.960 -0.008 0.000 0.219 269 G HA3 -0.254 3.701 3.960 -0.008 0.000 0.219 269 G C 1.563 176.424 174.900 -0.064 0.000 1.135 269 G CA 0.883 45.935 45.100 -0.079 0.000 0.767 269 G HN 0.554 nan 8.290 nan 0.000 0.550 270 E N 0.466 120.665 120.200 -0.002 0.000 2.047 270 E HA 0.005 4.351 4.350 -0.008 0.000 0.191 270 E C 2.951 179.700 176.600 0.249 0.000 0.987 270 E CA 0.782 57.210 56.400 0.046 0.000 0.799 270 E CB -0.201 29.445 29.700 -0.089 0.000 0.752 270 E HN 0.387 nan 8.360 nan 0.000 0.449 271 A N 0.965 123.963 122.820 0.297 0.000 1.933 271 A HA -0.144 4.172 4.320 -0.008 0.000 0.218 271 A C 2.469 180.033 177.584 -0.033 0.000 1.175 271 A CA 1.116 53.264 52.037 0.185 0.000 0.628 271 A CB -0.580 18.404 19.000 -0.026 0.000 0.814 271 A HN 0.118 nan 8.150 nan 0.000 0.444 272 V N -0.508 119.270 119.914 -0.226 0.000 2.427 272 V HA -0.192 3.923 4.120 -0.008 0.000 0.248 272 V C 2.789 178.846 176.094 -0.061 0.000 1.051 272 V CA 2.188 64.334 62.300 -0.257 0.000 1.048 272 V CB -0.677 30.901 31.823 -0.408 0.000 0.666 272 V HN 0.680 nan 8.190 nan 0.000 0.456 273 S N 0.166 115.861 115.700 -0.008 0.000 2.348 273 S HA -0.175 4.290 4.470 -0.008 0.000 0.221 273 S C 2.157 176.795 174.600 0.063 0.000 1.033 273 S CA 1.689 59.908 58.200 0.033 0.000 1.010 273 S CB -0.354 62.868 63.200 0.037 0.000 0.891 273 S HN 0.596 nan 8.310 nan 0.000 0.442 274 A N 0.694 123.593 122.820 0.132 0.000 1.972 274 A HA 0.155 4.471 4.320 -0.008 0.000 0.219 274 A C 2.320 179.936 177.584 0.054 0.000 1.169 274 A CA 1.740 53.859 52.037 0.138 0.000 0.635 274 A CB -1.560 17.607 19.000 0.277 0.000 0.810 274 A HN 0.646 nan 8.150 nan 0.000 0.446 275 G N -1.070 107.772 108.800 0.069 0.000 2.418 275 G HA2 -0.152 3.804 3.960 -0.008 0.000 0.217 275 G HA3 -0.152 3.804 3.960 -0.008 0.000 0.217 275 G C 1.558 176.491 174.900 0.055 0.000 1.158 275 G CA 1.598 46.754 45.100 0.094 0.000 0.771 275 G HN 0.416 nan 8.290 nan 0.000 0.545 276 T N 0.805 115.392 114.554 0.056 0.000 2.788 276 T HA -0.104 4.242 4.350 -0.008 0.000 0.268 276 T C 2.558 177.279 174.700 0.035 0.000 1.044 276 T CA 1.233 63.369 62.100 0.060 0.000 1.139 276 T CB -0.190 68.709 68.868 0.052 0.000 0.867 276 T HN 0.075 nan 8.240 nan 0.000 0.454 277 V N 1.446 121.369 119.914 0.016 0.000 2.427 277 V HA -0.149 3.966 4.120 -0.008 0.000 0.248 277 V C 2.416 178.544 176.094 0.057 0.000 1.051 277 V CA 1.559 63.892 62.300 0.054 0.000 1.048 277 V CB -0.594 31.256 31.823 0.046 0.000 0.666 277 V HN 0.506 nan 8.190 nan 0.000 0.456 278 M N -0.107 119.383 119.600 -0.184 0.000 2.175 278 M HA -0.095 4.380 4.480 -0.008 0.000 0.264 278 M C 2.392 178.427 176.300 -0.442 0.000 1.063 278 M CA 1.972 56.961 55.300 -0.519 0.000 1.119 278 M CB -0.561 31.292 32.600 -1.245 0.000 1.377 278 M HN 0.384 nan 8.290 nan 0.000 0.415 279 A N 0.607 123.304 122.820 -0.206 0.000 1.877 279 A HA -0.041 4.274 4.320 -0.008 0.000 0.216 279 A C 2.406 180.039 177.584 0.082 0.000 1.186 279 A CA 1.899 54.008 52.037 0.120 0.000 0.620 279 A CB -1.002 18.137 19.000 0.232 0.000 0.822 279 A HN 0.474 nan 8.150 nan 0.000 0.443 280 A N -0.164 122.716 122.820 0.101 0.000 1.908 280 A HA -0.199 4.117 4.320 -0.008 0.000 0.218 280 A C 2.084 179.767 177.584 0.165 0.000 1.181 280 A CA 2.500 54.644 52.037 0.177 0.000 0.627 280 A CB -0.413 18.735 19.000 0.248 0.000 0.818 280 A HN 0.468 nan 8.150 nan 0.000 0.445 281 K N -0.415 120.027 120.400 0.070 0.000 2.057 281 K HA -0.064 4.251 4.320 -0.008 0.000 0.206 281 K C 1.933 178.383 176.600 -0.249 0.000 1.050 281 K CA 2.198 58.273 56.287 -0.352 0.000 0.935 281 K CB -0.976 31.258 32.500 -0.444 0.000 0.715 281 K HN 0.374 nan 8.250 nan 0.000 0.439 282 T N 0.515 114.997 114.554 -0.120 0.000 2.759 282 T HA -0.157 4.188 4.350 -0.008 0.000 0.269 282 T C 1.785 176.460 174.700 -0.042 0.000 1.042 282 T CA 1.464 63.535 62.100 -0.049 0.000 1.140 282 T CB -0.496 68.424 68.868 0.086 0.000 0.864 282 T HN 0.395 nan 8.240 nan 0.000 0.455 283 A N 1.181 123.989 122.820 -0.019 0.000 1.898 283 A HA -0.124 4.192 4.320 -0.008 0.000 0.216 283 A C 2.346 179.898 177.584 -0.052 0.000 1.181 283 A CA 1.385 53.414 52.037 -0.013 0.000 0.620 283 A CB -0.595 18.415 19.000 0.016 0.000 0.819 283 A HN 0.378 nan 8.150 nan 0.000 0.442 284 Q N 0.053 119.793 119.800 -0.100 0.000 2.050 284 Q HA -0.124 4.211 4.340 -0.008 0.000 0.202 284 Q C 2.053 177.959 176.000 -0.157 0.000 0.980 284 Q CA 1.657 57.374 55.803 -0.144 0.000 0.840 284 Q CB -0.317 28.264 28.738 -0.263 0.000 0.898 284 Q HN 0.699 nan 8.270 nan 0.000 0.424 285 L N 0.750 121.861 121.223 -0.187 0.000 2.131 285 L HA -0.175 4.160 4.340 -0.008 0.000 0.210 285 L C 2.372 179.184 176.870 -0.096 0.000 1.092 285 L CA 0.966 55.712 54.840 -0.157 0.000 0.759 285 L CB -0.349 41.609 42.059 -0.168 0.000 0.903 285 L HN 0.163 nan 8.230 nan 0.000 0.435 286 Q N -0.057 119.700 119.800 -0.072 0.000 2.444 286 Q HA 0.030 4.366 4.340 -0.008 0.000 0.206 286 Q C 1.584 177.560 176.000 -0.041 0.000 0.948 286 Q CA 0.862 56.638 55.803 -0.045 0.000 0.946 286 Q CB 0.406 29.128 28.738 -0.026 0.000 1.027 286 Q HN 0.620 nan 8.270 nan 0.000 0.513 287 G N 0.780 109.550 108.800 -0.051 0.000 2.159 287 G HA2 -0.297 3.658 3.960 -0.008 0.000 0.256 287 G HA3 -0.297 3.658 3.960 -0.008 0.000 0.256 287 G C 0.831 175.713 174.900 -0.030 0.000 0.977 287 G CA 0.523 45.599 45.100 -0.042 0.000 0.652 287 G HN 0.400 nan 8.290 nan 0.000 0.531 288 L N 0.001 121.208 121.223 -0.027 0.000 2.201 288 L HA 0.264 4.600 4.340 -0.008 0.000 0.212 288 L C 1.767 178.626 176.870 -0.018 0.000 1.105 288 L CA 1.606 56.435 54.840 -0.018 0.000 0.775 288 L CB -0.311 41.741 42.059 -0.011 0.000 0.913 288 L HN 0.686 nan 8.230 nan 0.000 0.440 289 I N -3.986 116.573 120.570 -0.020 0.000 3.174 289 I HA 0.483 4.648 4.170 -0.008 0.000 0.313 289 I C -1.427 174.681 176.117 -0.015 0.000 1.155 289 I CA -1.183 60.109 61.300 -0.013 0.000 0.977 289 I CB 2.058 40.059 38.000 0.003 0.000 1.248 289 I HN -0.173 nan 8.210 nan 0.000 0.453 290 D N 2.551 122.948 120.400 -0.005 0.000 2.385 290 D HA 0.555 5.190 4.640 -0.008 0.000 0.254 290 D C 0.989 177.304 176.300 0.026 0.000 1.053 290 D CA -0.256 53.741 54.000 -0.005 0.000 0.992 290 D CB 1.642 42.439 40.800 -0.004 0.000 1.145 290 D HN 0.753 nan 8.370 nan 0.000 0.523 291 A N 0.681 123.510 122.820 0.015 0.000 1.892 291 A HA -0.219 4.096 4.320 -0.008 0.000 0.218 291 A C 2.090 179.745 177.584 0.118 0.000 1.188 291 A CA 2.996 55.066 52.037 0.055 0.000 0.631 291 A CB -1.428 17.584 19.000 0.021 0.000 0.822 291 A HN 0.717 nan 8.150 nan 0.000 0.447 292 S N -0.654 115.087 115.700 0.068 0.000 2.402 292 S HA -0.225 4.240 4.470 -0.008 0.000 0.229 292 S C 1.911 176.539 174.600 0.048 0.000 1.021 292 S CA 1.381 59.615 58.200 0.058 0.000 0.974 292 S CB -0.502 62.718 63.200 0.033 0.000 0.800 292 S HN 0.703 nan 8.310 nan 0.000 0.484 293 Q N -0.118 119.706 119.800 0.039 0.000 2.123 293 Q HA 0.043 4.378 4.340 -0.008 0.000 0.199 293 Q C 1.886 177.898 176.000 0.020 0.000 0.966 293 Q CA 1.402 57.202 55.803 -0.004 0.000 0.845 293 Q CB -0.357 28.366 28.738 -0.026 0.000 0.907 293 Q HN 0.692 nan 8.270 nan 0.000 0.439 294 F N 2.063 121.985 119.950 -0.046 0.000 2.171 294 F HA -0.183 4.335 4.527 -0.016 0.000 0.300 294 F C 1.918 177.719 175.800 0.002 0.000 1.090 294 F CA 1.268 59.248 58.000 -0.034 0.000 1.293 294 F CB 0.128 39.096 39.000 -0.053 0.000 1.013 294 F HN -0.037 nan 8.300 nan 0.000 0.486 295 E N 0.536 120.699 120.200 -0.062 0.000 2.150 295 E HA -0.156 4.190 4.350 -0.008 0.000 0.193 295 E C 2.325 178.853 176.600 -0.120 0.000 0.985 295 E CA 0.971 57.296 56.400 -0.125 0.000 0.814 295 E CB -0.368 29.358 29.700 0.045 0.000 0.752 295 E HN 0.530 nan 8.360 nan 0.000 0.466 296 R N 0.283 120.758 120.500 -0.042 0.000 2.092 296 R HA 0.009 4.345 4.340 -0.008 0.000 0.231 296 R C 2.522 178.897 176.300 0.124 0.000 1.119 296 R CA 0.808 56.947 56.100 0.064 0.000 0.970 296 R CB -0.234 30.144 30.300 0.130 0.000 0.864 296 R HN 0.171 nan 8.270 nan 0.000 0.440 297 I N 0.514 121.083 120.570 -0.002 0.000 2.202 297 I HA -0.265 3.900 4.170 -0.008 0.000 0.242 297 I C 2.306 178.358 176.117 -0.109 0.000 1.091 297 I CA 0.786 62.096 61.300 0.017 0.000 1.368 297 I CB -0.259 37.683 38.000 -0.098 0.000 1.058 297 I HN 0.122 nan 8.210 nan 0.000 0.410 298 L N 1.393 122.417 121.223 -0.332 0.000 2.012 298 L HA -0.193 4.142 4.340 -0.008 0.000 0.210 298 L C 2.562 179.338 176.870 -0.157 0.000 1.073 298 L CA 2.279 56.929 54.840 -0.317 0.000 0.748 298 L CB -0.838 40.926 42.059 -0.492 0.000 0.891 298 L HN 0.203 nan 8.230 nan 0.000 0.431 299 A N -0.584 122.162 122.820 -0.123 0.000 1.902 299 A HA -0.218 4.097 4.320 -0.008 0.000 0.217 299 A C 2.420 179.949 177.584 -0.092 0.000 1.181 299 A CA 2.071 54.057 52.037 -0.086 0.000 0.623 299 A CB -0.944 18.021 19.000 -0.057 0.000 0.818 299 A HN 0.572 nan 8.150 nan 0.000 0.443 300 I N -0.689 119.840 120.570 -0.069 0.000 2.353 300 I HA -0.168 3.998 4.170 -0.008 0.000 0.248 300 I C 2.104 178.156 176.117 -0.107 0.000 1.119 300 I CA 0.947 62.176 61.300 -0.119 0.000 1.417 300 I CB -0.027 37.858 38.000 -0.192 0.000 1.078 300 I HN 0.318 nan 8.210 nan 0.000 0.421 301 L N 0.449 121.631 121.223 -0.069 0.000 2.093 301 L HA -0.196 4.140 4.340 -0.008 0.000 0.208 301 L C 2.469 179.285 176.870 -0.089 0.000 1.085 301 L CA 1.259 56.067 54.840 -0.054 0.000 0.755 301 L CB -0.498 41.543 42.059 -0.030 0.000 0.904 301 L HN 0.120 nan 8.230 nan 0.000 0.435 302 K N 0.053 120.386 120.400 -0.111 0.000 2.103 302 K HA -0.181 4.135 4.320 -0.008 0.000 0.204 302 K C 2.126 178.579 176.600 -0.245 0.000 1.052 302 K CA 0.941 57.146 56.287 -0.137 0.000 0.945 302 K CB -0.041 32.393 32.500 -0.110 0.000 0.722 302 K HN 0.139 nan 8.250 nan 0.000 0.443 303 K N 0.758 121.005 120.400 -0.254 0.000 2.209 303 K HA -0.068 4.247 4.320 -0.008 0.000 0.204 303 K C 1.521 177.772 176.600 -0.581 0.000 1.048 303 K CA 0.988 57.056 56.287 -0.366 0.000 0.940 303 K CB 0.058 32.409 32.500 -0.247 0.000 0.729 303 K HN 0.085 nan 8.250 nan 0.000 0.451 304 A N 0.057 122.650 122.820 -0.379 0.000 2.278 304 A HA 0.033 4.348 4.320 -0.008 0.000 0.212 304 A C -0.519 176.911 177.584 -0.257 0.000 1.213 304 A CA 0.367 52.229 52.037 -0.291 0.000 0.840 304 A CB -0.588 18.451 19.000 0.066 0.000 0.866 304 A HN 0.629 nan 8.150 nan 0.000 0.489 305 H N -2.420 116.518 119.070 -0.218 0.000 2.839 305 H HA -0.136 4.416 4.556 -0.006 0.000 0.298 305 H C -0.394 174.892 175.328 -0.070 0.000 1.224 305 H CA 0.683 56.640 56.048 -0.151 0.000 1.144 305 H CB -2.213 27.443 29.762 -0.176 0.000 1.372 305 H HN 0.472 nan 8.280 nan 0.000 0.408 306 L N 1.355 122.584 121.223 0.011 0.000 2.334 306 L HA 0.490 4.826 4.340 -0.008 0.000 0.272 306 L C -1.709 175.143 176.870 -0.031 0.000 1.020 306 L CA -2.114 52.726 54.840 0.000 0.000 0.812 306 L CB 1.174 43.242 42.059 0.016 0.000 1.264 306 L HN -0.084 nan 8.230 nan 0.000 0.439 307 P HA 0.029 nan 4.420 nan 0.000 0.271 307 P C 0.079 177.407 177.300 0.047 0.000 1.220 307 P CA -0.072 62.999 63.100 -0.048 0.000 0.768 307 P CB 1.275 32.848 31.700 -0.211 0.000 0.848 308 V N 0.284 120.234 119.914 0.061 0.000 3.432 308 V HA 0.362 4.478 4.120 -0.008 0.000 0.298 308 V C 0.617 176.770 176.094 0.099 0.000 1.464 308 V CA -0.010 62.331 62.300 0.067 0.000 1.046 308 V CB -0.370 31.462 31.823 0.015 0.000 0.887 308 V HN 0.267 nan 8.190 nan 0.000 0.441 309 R N 0.668 121.250 120.500 0.136 0.000 2.668 309 R HA 0.617 4.952 4.340 -0.008 0.000 0.279 309 R C -0.170 176.239 176.300 0.183 0.000 0.976 309 R CA -0.532 55.647 56.100 0.133 0.000 0.978 309 R CB 1.448 31.812 30.300 0.108 0.000 1.133 309 R HN 0.233 nan 8.270 nan 0.000 0.484 310 T N 4.199 118.828 114.554 0.126 0.000 2.902 310 T HA 0.069 4.414 4.350 -0.008 0.000 0.301 310 T C -2.198 172.608 174.700 0.177 0.000 1.012 310 T CA -0.777 61.413 62.100 0.150 0.000 1.151 310 T CB 0.319 69.247 68.868 0.100 0.000 0.946 310 T HN 0.279 nan 8.240 nan 0.000 0.542 311 P HA 0.074 nan 4.420 nan 0.000 0.265 311 P C 0.814 178.194 177.300 0.133 0.000 1.193 311 P CA -0.070 63.127 63.100 0.162 0.000 0.765 311 P CB 0.561 32.258 31.700 -0.006 0.000 0.823 312 E N 3.127 123.412 120.200 0.141 0.000 2.110 312 E HA -0.244 4.101 4.350 -0.008 0.000 0.193 312 E C 0.975 177.632 176.600 0.094 0.000 0.988 312 E CA 1.322 57.786 56.400 0.106 0.000 0.804 312 E CB -0.090 29.669 29.700 0.098 0.000 0.745 312 E HN 0.446 nan 8.360 nan 0.000 0.458 313 N N 0.142 118.905 118.700 0.105 0.000 2.383 313 N HA -0.042 4.693 4.740 -0.008 0.000 0.192 313 N C 0.162 175.730 175.510 0.096 0.000 1.141 313 N CA 0.208 53.323 53.050 0.109 0.000 0.851 313 N CB 0.078 38.645 38.487 0.133 0.000 0.976 313 N HN 0.149 nan 8.380 nan 0.000 0.465 314 M N 1.478 121.083 119.600 0.008 0.000 2.125 314 M HA 0.251 4.726 4.480 -0.008 0.000 0.321 314 M C -0.514 175.778 176.300 -0.014 0.000 0.983 314 M CA -0.530 54.644 55.300 -0.209 0.000 0.934 314 M CB 1.307 33.623 32.600 -0.474 0.000 1.542 314 M HN 0.163 nan 8.290 nan 0.000 0.424 315 T N 1.302 115.859 114.554 0.004 0.000 2.824 315 T HA 0.239 4.585 4.350 -0.008 0.000 0.277 315 T C 0.686 175.547 174.700 0.269 0.000 0.975 315 T CA -0.556 61.627 62.100 0.139 0.000 0.966 315 T CB 0.636 69.572 68.868 0.114 0.000 1.054 315 T HN 0.647 nan 8.240 nan 0.000 0.533 316 F N 1.417 121.461 119.950 0.157 0.000 2.134 316 F HA 0.050 4.573 4.527 -0.006 0.000 0.299 316 F C 2.551 178.460 175.800 0.183 0.000 1.097 316 F CA 1.629 59.737 58.000 0.180 0.000 1.264 316 F CB -1.110 37.938 39.000 0.079 0.000 1.001 316 F HN 0.724 nan 8.300 nan 0.000 0.479 317 A N 0.190 123.003 122.820 -0.012 0.000 1.940 317 A HA -0.227 4.088 4.320 -0.008 0.000 0.219 317 A C 2.007 179.513 177.584 -0.130 0.000 1.176 317 A CA 2.066 54.028 52.037 -0.125 0.000 0.631 317 A CB -1.085 17.919 19.000 0.007 0.000 0.814 317 A HN 0.477 nan 8.150 nan 0.000 0.446 318 D N -0.814 119.550 120.400 -0.060 0.000 2.123 318 D HA -0.139 4.496 4.640 -0.008 0.000 0.196 318 D C 1.612 177.855 176.300 -0.095 0.000 0.992 318 D CA 1.186 55.128 54.000 -0.097 0.000 0.833 318 D CB -0.464 40.176 40.800 -0.266 0.000 0.954 318 D HN 0.508 nan 8.370 nan 0.000 0.455 319 F N 0.511 120.384 119.950 -0.129 0.000 2.102 319 F HA -0.143 4.382 4.527 -0.004 0.000 0.298 319 F C 2.502 178.210 175.800 -0.153 0.000 1.105 319 F CA 0.795 58.746 58.000 -0.082 0.000 1.239 319 F CB -0.279 38.688 39.000 -0.055 0.000 0.991 319 F HN -0.107 nan 8.300 nan 0.000 0.474 320 M N -0.338 119.158 119.600 -0.174 0.000 2.279 320 M HA -0.183 4.292 4.480 -0.008 0.000 0.264 320 M C 2.002 178.210 176.300 -0.153 0.000 1.062 320 M CA 1.321 56.481 55.300 -0.233 0.000 1.099 320 M CB -1.174 31.172 32.600 -0.423 0.000 1.394 320 M HN 0.180 nan 8.290 nan 0.000 0.426 321 Q N -0.937 118.752 119.800 -0.185 0.000 2.167 321 Q HA -0.118 4.217 4.340 -0.008 0.000 0.202 321 Q C 1.811 177.631 176.000 -0.299 0.000 0.970 321 Q CA 1.549 57.200 55.803 -0.254 0.000 0.855 321 Q CB -0.635 27.904 28.738 -0.332 0.000 0.911 321 Q HN 0.659 nan 8.270 nan 0.000 0.438 322 H N -0.819 118.212 119.070 -0.064 0.000 2.418 322 H HA 0.188 4.739 4.556 -0.008 0.000 0.300 322 H C 1.969 177.274 175.328 -0.038 0.000 1.041 322 H CA 0.725 56.745 56.048 -0.047 0.000 1.364 322 H CB 0.135 29.864 29.762 -0.055 0.000 1.439 322 H HN 0.052 nan 8.280 nan 0.000 0.540 323 M N -0.458 119.189 119.600 0.078 0.000 2.254 323 M HA -0.061 4.414 4.480 -0.008 0.000 0.265 323 M C 1.421 177.709 176.300 -0.020 0.000 1.066 323 M CA 1.621 56.930 55.300 0.016 0.000 1.123 323 M CB 0.137 32.727 32.600 -0.016 0.000 1.388 323 M HN 0.273 nan 8.290 nan 0.000 0.425 324 M N -1.679 117.898 119.600 -0.038 0.000 2.961 324 M HA 0.084 4.559 4.480 -0.008 0.000 0.224 324 M C 2.205 178.478 176.300 -0.045 0.000 1.418 324 M CA 0.450 55.725 55.300 -0.043 0.000 1.341 324 M CB -0.438 32.133 32.600 -0.050 0.000 1.087 324 M HN 0.005 nan 8.290 nan 0.000 0.554 325 R N 1.073 121.534 120.500 -0.065 0.000 2.112 325 R HA -0.220 4.115 4.340 -0.008 0.000 0.242 325 R C 1.387 177.654 176.300 -0.055 0.000 1.137 325 R CA 2.541 58.602 56.100 -0.064 0.000 0.944 325 R CB -0.328 29.919 30.300 -0.089 0.000 0.857 325 R HN 0.331 nan 8.270 nan 0.000 0.435 326 D N -0.140 120.222 120.400 -0.063 0.000 2.224 326 D HA -0.080 4.556 4.640 -0.008 0.000 0.205 326 D C 1.059 177.348 176.300 -0.020 0.000 0.965 326 D CA 1.193 55.169 54.000 -0.039 0.000 0.852 326 D CB 0.059 40.843 40.800 -0.028 0.000 0.947 326 D HN 0.309 nan 8.370 nan 0.000 0.494 327 K N 0.519 120.908 120.400 -0.019 0.000 2.410 327 K HA 0.073 4.389 4.320 -0.008 0.000 0.200 327 K C 0.019 176.606 176.600 -0.021 0.000 1.023 327 K CA -0.160 56.116 56.287 -0.018 0.000 1.149 327 K CB 0.594 33.084 32.500 -0.017 0.000 0.859 327 K HN -0.192 nan 8.250 nan 0.000 0.514 328 K N 0.102 120.488 120.400 -0.022 0.000 3.069 328 K HA -0.149 4.166 4.320 -0.008 0.000 0.267 328 K C -0.689 175.900 176.600 -0.018 0.000 1.082 328 K CA 0.462 56.737 56.287 -0.020 0.000 0.782 328 K CB -2.356 30.134 32.500 -0.018 0.000 1.230 328 K HN 0.027 nan 8.250 nan 0.000 0.488 329 V N 2.115 122.017 119.914 -0.020 0.000 2.333 329 V HA 0.272 4.387 4.120 -0.008 0.000 0.274 329 V C 1.141 177.225 176.094 -0.016 0.000 1.028 329 V CA -0.580 61.709 62.300 -0.018 0.000 0.851 329 V CB 1.072 32.882 31.823 -0.021 0.000 1.000 329 V HN 0.146 nan 8.190 nan 0.000 0.456 330 L N 3.459 124.676 121.223 -0.010 0.000 2.479 330 L HA 0.603 4.938 4.340 -0.008 0.000 0.249 330 L C 1.089 177.959 176.870 0.001 0.000 1.178 330 L CA -0.491 54.346 54.840 -0.006 0.000 0.811 330 L CB 0.462 42.519 42.059 -0.004 0.000 1.187 330 L HN 0.675 nan 8.230 nan 0.000 0.480 331 A N 0.400 123.225 122.820 0.007 0.000 2.546 331 A HA 0.391 4.706 4.320 -0.008 0.000 0.243 331 A C 1.109 178.701 177.584 0.014 0.000 1.063 331 A CA 0.590 52.638 52.037 0.017 0.000 0.757 331 A CB -0.484 18.531 19.000 0.024 0.000 0.991 331 A HN 1.097 nan 8.150 nan 0.000 0.503 332 G N 1.562 110.372 108.800 0.017 0.000 2.176 332 G HA2 -0.231 3.725 3.960 -0.008 0.000 0.253 332 G HA3 -0.231 3.725 3.960 -0.008 0.000 0.253 332 G C 0.355 175.258 174.900 0.006 0.000 0.979 332 G CA 0.697 45.804 45.100 0.012 0.000 0.641 332 G HN 0.812 nan 8.290 nan 0.000 0.530 333 E N -0.447 119.755 120.200 0.003 0.000 2.498 333 E HA 0.303 4.648 4.350 -0.008 0.000 0.203 333 E C 1.051 177.647 176.600 -0.007 0.000 1.013 333 E CA -0.486 55.912 56.400 -0.002 0.000 0.927 333 E CB 0.510 30.207 29.700 -0.005 0.000 1.012 333 E HN 0.518 nan 8.360 nan 0.000 0.482 334 L N 1.997 123.215 121.223 -0.008 0.000 2.525 334 L HA 0.048 4.383 4.340 -0.008 0.000 0.278 334 L C 0.498 177.356 176.870 -0.020 0.000 1.218 334 L CA 0.579 55.407 54.840 -0.021 0.000 0.878 334 L CB 0.200 42.244 42.059 -0.025 0.000 1.127 334 L HN -0.040 nan 8.230 nan 0.000 0.492 335 R N 3.950 124.432 120.500 -0.029 0.000 2.480 335 R HA 0.735 5.070 4.340 -0.008 0.000 0.306 335 R C -1.588 174.695 176.300 -0.027 0.000 0.958 335 R CA -0.586 55.502 56.100 -0.019 0.000 0.861 335 R CB 1.084 31.376 30.300 -0.013 0.000 1.171 335 R HN 0.533 nan 8.270 nan 0.000 0.445 336 L N 3.585 124.802 121.223 -0.010 0.000 2.445 336 L HA 0.468 4.803 4.340 -0.008 0.000 0.262 336 L C -0.731 176.156 176.870 0.028 0.000 0.974 336 L CA -1.226 53.615 54.840 0.002 0.000 0.822 336 L CB 2.459 44.525 42.059 0.011 0.000 1.339 336 L HN 0.286 nan 8.230 nan 0.000 0.409 337 V N 4.039 123.979 119.914 0.044 0.000 2.455 337 V HA 0.355 4.471 4.120 -0.008 0.000 0.273 337 V C 0.018 176.146 176.094 0.057 0.000 1.045 337 V CA -0.033 62.289 62.300 0.037 0.000 0.976 337 V CB 1.013 32.853 31.823 0.028 0.000 0.993 337 V HN 0.432 nan 8.190 nan 0.000 0.475 338 L N 7.658 128.903 121.223 0.037 0.000 2.381 338 L HA 0.583 4.918 4.340 -0.008 0.000 0.268 338 L C -2.412 174.465 176.870 0.012 0.000 0.997 338 L CA -2.010 52.856 54.840 0.043 0.000 0.818 338 L CB 2.959 45.045 42.059 0.045 0.000 1.310 338 L HN 0.393 nan 8.230 nan 0.000 0.416 339 P HA 0.111 nan 4.420 nan 0.000 0.275 339 P C 0.059 177.349 177.300 -0.016 0.000 1.228 339 P CA -0.231 62.858 63.100 -0.017 0.000 0.786 339 P CB 1.052 32.741 31.700 -0.018 0.000 0.927 340 T N -2.208 112.330 114.554 -0.026 0.000 3.085 340 T HA 0.351 4.696 4.350 -0.008 0.000 0.264 340 T C 0.470 175.154 174.700 -0.027 0.000 1.019 340 T CA 0.018 62.106 62.100 -0.020 0.000 0.910 340 T CB -0.466 68.393 68.868 -0.015 0.000 1.059 340 T HN 0.704 nan 8.240 nan 0.000 0.542 341 S N 0.070 115.744 115.700 -0.043 0.000 2.648 341 S HA 0.298 4.763 4.470 -0.008 0.000 0.266 341 S C -1.574 172.962 174.600 -0.106 0.000 1.046 341 S CA -1.220 56.944 58.200 -0.059 0.000 0.913 341 S CB -0.320 62.855 63.200 -0.040 0.000 1.179 341 S HN 0.222 nan 8.310 nan 0.000 0.476 342 I N 2.231 122.708 120.570 -0.154 0.000 2.260 342 I HA 0.537 4.702 4.170 -0.008 0.000 0.297 342 I C 1.325 177.356 176.117 -0.142 0.000 1.143 342 I CA 0.884 62.017 61.300 -0.279 0.000 1.271 342 I CB -0.046 37.655 38.000 -0.497 0.000 1.461 342 I HN 1.257 nan 8.210 nan 0.000 0.530 343 G N 3.705 112.463 108.800 -0.071 0.000 2.370 343 G HA2 -0.161 3.794 3.960 -0.008 0.000 0.174 343 G HA3 -0.161 3.794 3.960 -0.008 0.000 0.174 343 G C 0.152 175.068 174.900 0.027 0.000 1.002 343 G CA 0.018 45.136 45.100 0.029 0.000 0.730 343 G HN 0.581 nan 8.290 nan 0.000 0.497 344 T N -1.320 113.223 114.554 -0.019 0.000 2.900 344 T HA 0.876 5.222 4.350 -0.008 0.000 0.303 344 T C -0.402 174.264 174.700 -0.056 0.000 1.142 344 T CA 0.422 62.509 62.100 -0.022 0.000 1.007 344 T CB 2.390 71.258 68.868 -0.000 0.000 1.156 344 T HN 1.735 nan 8.240 nan 0.000 0.490 345 S N 0.152 115.813 115.700 -0.065 0.000 2.615 345 S HA 0.946 5.412 4.470 -0.008 0.000 0.269 345 S C -1.142 173.434 174.600 -0.040 0.000 1.161 345 S CA -0.552 57.609 58.200 -0.065 0.000 0.817 345 S CB 1.285 64.418 63.200 -0.112 0.000 1.131 345 S HN 2.058 nan 8.310 nan 0.000 0.467 346 A N 0.301 123.106 122.820 -0.025 0.000 2.609 346 A HA 0.756 5.071 4.320 -0.008 0.000 0.291 346 A C -1.315 176.268 177.584 -0.002 0.000 1.096 346 A CA -0.729 51.303 52.037 -0.008 0.000 0.684 346 A CB 1.252 20.251 19.000 -0.001 0.000 1.282 346 A HN 1.324 nan 8.150 nan 0.000 0.412 347 V N 1.105 121.022 119.914 0.004 0.000 2.432 347 V HA 0.482 4.598 4.120 -0.008 0.000 0.275 347 V C -0.279 175.820 176.094 0.008 0.000 1.043 347 V CA -0.261 62.044 62.300 0.007 0.000 0.925 347 V CB 1.000 32.828 31.823 0.008 0.000 0.985 347 V HN 0.621 nan 8.190 nan 0.000 0.466 348 V N 6.139 126.059 119.914 0.010 0.000 2.540 348 V HA 0.602 4.718 4.120 -0.008 0.000 0.302 348 V C -0.070 176.028 176.094 0.007 0.000 1.035 348 V CA -0.908 61.397 62.300 0.009 0.000 0.873 348 V CB 1.996 33.827 31.823 0.012 0.000 0.992 348 V HN 0.937 nan 8.190 nan 0.000 0.428 349 K N 2.202 122.605 120.400 0.005 0.000 2.295 349 K HA 0.736 5.051 4.320 -0.008 0.000 0.239 349 K C 0.674 177.276 176.600 0.003 0.000 0.991 349 K CA -0.160 56.129 56.287 0.002 0.000 0.845 349 K CB 1.480 33.980 32.500 0.001 0.000 1.197 349 K HN 1.208 nan 8.250 nan 0.000 0.441 350 G N -0.049 108.753 108.800 0.003 0.000 2.155 350 G HA2 -0.249 3.707 3.960 -0.008 0.000 0.257 350 G HA3 -0.249 3.707 3.960 -0.008 0.000 0.257 350 G C -0.041 174.864 174.900 0.009 0.000 0.983 350 G CA 0.215 45.318 45.100 0.005 0.000 0.676 350 G HN 0.457 nan 8.290 nan 0.000 0.528 351 V N 2.201 122.122 119.914 0.012 0.000 2.509 351 V HA 0.184 4.299 4.120 -0.008 0.000 0.297 351 V C -1.018 175.090 176.094 0.024 0.000 1.014 351 V CA -0.326 61.985 62.300 0.018 0.000 1.127 351 V CB 0.554 32.394 31.823 0.029 0.000 0.925 351 V HN 0.221 nan 8.190 nan 0.000 0.480 352 P HA 0.111 nan 4.420 nan 0.000 0.265 352 P C 0.536 177.862 177.300 0.044 0.000 1.193 352 P CA -0.102 63.012 63.100 0.023 0.000 0.765 352 P CB 0.660 32.364 31.700 0.007 0.000 0.823 353 E N 2.308 122.549 120.200 0.068 0.000 2.209 353 E HA -0.193 4.152 4.350 -0.008 0.000 0.196 353 E C 1.989 178.629 176.600 0.067 0.000 0.993 353 E CA 1.786 58.267 56.400 0.135 0.000 0.819 353 E CB -0.647 29.172 29.700 0.198 0.000 0.745 353 E HN 0.517 nan 8.360 nan 0.000 0.477 354 A N 0.254 123.073 122.820 -0.002 0.000 1.933 354 A HA -0.139 4.176 4.320 -0.008 0.000 0.218 354 A C 2.386 179.917 177.584 -0.088 0.000 1.175 354 A CA 1.283 53.274 52.037 -0.077 0.000 0.628 354 A CB -0.459 18.507 19.000 -0.057 0.000 0.814 354 A HN 0.167 nan 8.150 nan 0.000 0.444 355 V N 0.132 120.022 119.914 -0.040 0.000 2.379 355 V HA -0.207 3.909 4.120 -0.008 0.000 0.245 355 V C 2.388 178.468 176.094 -0.022 0.000 1.044 355 V CA 1.732 64.006 62.300 -0.043 0.000 1.036 355 V CB -0.646 31.162 31.823 -0.025 0.000 0.664 355 V HN 0.555 nan 8.190 nan 0.000 0.453 356 I N 0.633 121.233 120.570 0.050 0.000 2.226 356 I HA -0.242 3.924 4.170 -0.008 0.000 0.245 356 I C 2.732 178.900 176.117 0.085 0.000 1.100 356 I CA 1.469 62.859 61.300 0.151 0.000 1.374 356 I CB -0.631 37.524 38.000 0.258 0.000 1.057 356 I HN 0.300 nan 8.210 nan 0.000 0.413 357 A N 1.308 124.083 122.820 -0.074 0.000 1.883 357 A HA -0.296 4.019 4.320 -0.008 0.000 0.217 357 A C 2.306 179.711 177.584 -0.299 0.000 1.186 357 A CA 2.219 53.939 52.037 -0.528 0.000 0.624 357 A CB -0.902 17.488 19.000 -1.017 0.000 0.822 357 A HN 0.669 nan 8.150 nan 0.000 0.444 358 Q N -0.936 118.744 119.800 -0.199 0.000 2.172 358 Q HA 0.093 4.429 4.340 -0.008 0.000 0.200 358 Q C 2.058 178.008 176.000 -0.084 0.000 0.964 358 Q CA 1.359 57.084 55.803 -0.129 0.000 0.855 358 Q CB -0.512 28.160 28.738 -0.111 0.000 0.918 358 Q HN 0.494 nan 8.270 nan 0.000 0.444 359 A N 1.819 124.577 122.820 -0.103 0.000 1.902 359 A HA -0.117 4.199 4.320 -0.008 0.000 0.217 359 A C 2.155 179.672 177.584 -0.112 0.000 1.181 359 A CA 1.309 53.271 52.037 -0.125 0.000 0.623 359 A CB -0.663 18.252 19.000 -0.142 0.000 0.818 359 A HN 0.414 nan 8.150 nan 0.000 0.443 360 I N -0.713 119.777 120.570 -0.134 0.000 2.286 360 I HA -0.232 3.933 4.170 -0.008 0.000 0.248 360 I C 2.557 178.627 176.117 -0.078 0.000 1.115 360 I CA 1.810 62.996 61.300 -0.189 0.000 1.392 360 I CB -0.229 37.650 38.000 -0.203 0.000 1.065 360 I HN 0.418 nan 8.210 nan 0.000 0.418 361 E N 0.675 120.850 120.200 -0.041 0.000 2.072 361 E HA -0.267 4.079 4.350 -0.008 0.000 0.190 361 E C 2.111 178.720 176.600 0.014 0.000 0.982 361 E CA 1.358 57.751 56.400 -0.012 0.000 0.803 361 E CB -0.438 29.241 29.700 -0.034 0.000 0.755 361 E HN 0.483 nan 8.360 nan 0.000 0.453 362 Y N -0.161 120.084 120.300 -0.093 0.000 2.274 362 Y HA -0.167 4.382 4.550 -0.001 0.000 0.290 362 Y C 1.832 177.705 175.900 -0.046 0.000 1.145 362 Y CA 1.538 59.589 58.100 -0.082 0.000 1.203 362 Y CB -0.191 38.191 38.460 -0.131 0.000 0.984 362 Y HN 0.146 nan 8.280 nan 0.000 0.533 363 C N 1.084 120.455 119.300 0.119 0.000 2.539 363 C HA 0.032 4.488 4.460 -0.008 0.000 0.271 363 C C 2.353 177.355 174.990 0.021 0.000 1.412 363 C CA 0.227 59.297 59.018 0.086 0.000 1.729 363 C CB -1.640 26.133 27.740 0.055 0.000 1.739 363 C HN 0.478 nan 8.230 nan 0.000 0.570 364 R N 0.840 121.331 120.500 -0.015 0.000 2.193 364 R HA -0.054 4.281 4.340 -0.008 0.000 0.213 364 R C 1.561 177.847 176.300 -0.025 0.000 1.055 364 R CA 1.660 57.760 56.100 0.000 0.000 0.995 364 R CB -0.220 30.081 30.300 0.002 0.000 0.893 364 R HN 0.675 nan 8.270 nan 0.000 0.459 365 T N -2.480 112.019 114.554 -0.092 0.000 3.339 365 T HA 0.227 4.572 4.350 -0.008 0.000 0.292 365 T C 0.575 175.203 174.700 -0.120 0.000 1.012 365 T CA -0.562 61.475 62.100 -0.104 0.000 0.937 365 T CB -0.230 68.557 68.868 -0.134 0.000 1.164 365 T HN -0.031 nan 8.240 nan 0.000 0.509 366 V N 0.000 119.872 119.914 -0.071 0.000 2.409 366 V HA 0.000 4.115 4.120 -0.008 0.000 0.244 366 V CA 0.000 62.301 62.300 0.002 0.000 1.235 366 V CB 0.000 31.912 31.823 0.149 0.000 1.184 366 V HN 0.000 nan 8.190 nan 0.000 0.556