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 3k1q_1_F DATA FIRST_RESID 1 DATA SEQUENCE MPLHMIPQVA HAMVRAAAAG RLTLYTRTRT ETTNFDHAEY VTCGRYTICA DATA SEQUENCE FCLTTLAPHA NVKTIQDSHA CSRQPNEAIR SLVEVSDKAQ TALVGSRTVD DATA SEQUENCE YHELDVKAGF VAPTADETIA PSKDIVELPF RTCDLDDSSA TACVRNHCQA DATA SEQUENCE GHDGVIHLPI LSGDFKLPNE HPTKPLDDTH PHDKVLTRCP KTGLLLVHDT DATA SEQUENCE HAHATAVVAT AATRAILMHD LLTSANADDG HQARSACYGP AFNNLTFACH DATA SEQUENCE STCASDMAHF DCGQIVGLDL HVEPSD 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.289 176.300 -0.019 0.000 1.140 1 M CA 0.000 55.237 55.300 -0.104 0.000 0.988 1 M CB 0.000 32.368 32.600 -0.387 0.000 1.302 2 P HA 0.286 nan 4.420 nan 0.000 0.287 2 P C -0.642 176.426 177.300 -0.387 0.000 1.281 2 P CA -0.594 62.426 63.100 -0.133 0.000 0.781 2 P CB 1.218 32.842 31.700 -0.127 0.000 0.903 3 L N 5.477 126.568 121.223 -0.219 0.000 2.525 3 L HA 0.057 4.397 4.340 -0.000 0.000 0.278 3 L C -0.105 176.470 176.870 -0.492 0.000 1.218 3 L CA 0.801 55.445 54.840 -0.326 0.000 0.878 3 L CB -0.759 41.216 42.059 -0.140 0.000 1.127 3 L HN 0.465 nan 8.230 nan 0.000 0.492 4 H N 4.205 123.142 119.070 -0.222 0.000 2.928 4 H HA 0.550 5.106 4.556 -0.000 0.000 0.371 4 H C -0.285 174.938 175.328 -0.177 0.000 1.186 4 H CA -1.052 54.913 56.048 -0.139 0.000 1.134 4 H CB 1.209 30.928 29.762 -0.072 0.000 1.824 4 H HN 0.582 nan 8.280 nan 0.000 0.554 5 M N 1.922 121.542 119.600 0.034 0.000 2.516 5 M HA -0.244 4.236 4.480 -0.000 0.000 0.183 5 M C -0.151 176.110 176.300 -0.064 0.000 0.928 5 M CA 0.012 55.300 55.300 -0.021 0.000 0.573 5 M CB -1.212 31.375 32.600 -0.023 0.000 1.126 5 M HN 0.553 nan 8.290 nan 0.000 0.859 6 I N 1.331 121.870 120.570 -0.052 0.000 2.099 6 I HA -0.178 3.992 4.170 -0.000 0.000 0.239 6 I C -0.336 175.704 176.117 -0.129 0.000 1.066 6 I CA 2.047 63.297 61.300 -0.084 0.000 1.324 6 I CB -1.387 36.589 38.000 -0.039 0.000 1.037 6 I HN 0.342 nan 8.210 nan 0.000 0.401 7 P HA -0.187 nan 4.420 nan 0.000 0.218 7 P C 1.435 178.514 177.300 -0.369 0.000 1.146 7 P CA 1.426 64.382 63.100 -0.240 0.000 0.813 7 P CB -0.039 31.560 31.700 -0.168 0.000 0.778 8 Q N -0.902 118.805 119.800 -0.155 0.000 2.033 8 Q HA -0.045 4.295 4.340 -0.000 0.000 0.196 8 Q C 2.186 178.179 176.000 -0.012 0.000 0.970 8 Q CA 1.082 56.879 55.803 -0.010 0.000 0.828 8 Q CB -1.482 27.288 28.738 0.054 0.000 0.895 8 Q HN 0.048 nan 8.270 nan 0.000 0.440 9 V N 1.240 121.102 119.914 -0.086 0.000 2.568 9 V HA -0.267 3.853 4.120 -0.000 0.000 0.253 9 V C 2.143 178.160 176.094 -0.127 0.000 1.072 9 V CA 1.633 63.867 62.300 -0.110 0.000 1.084 9 V CB -1.258 30.443 31.823 -0.203 0.000 0.676 9 V HN 0.407 nan 8.190 nan 0.000 0.469 10 A N -0.855 121.843 122.820 -0.204 0.000 1.877 10 A HA -0.256 4.064 4.320 -0.000 0.000 0.216 10 A C 2.119 179.575 177.584 -0.214 0.000 1.186 10 A CA 1.853 53.696 52.037 -0.323 0.000 0.620 10 A CB -0.775 17.953 19.000 -0.453 0.000 0.822 10 A HN 0.591 nan 8.150 nan 0.000 0.443 11 H N -0.025 118.956 119.070 -0.149 0.000 2.289 11 H HA -0.179 4.377 4.556 -0.000 0.000 0.294 11 H C 2.549 177.809 175.328 -0.113 0.000 1.095 11 H CA 1.665 57.630 56.048 -0.139 0.000 1.256 11 H CB -0.806 28.898 29.762 -0.098 0.000 1.359 11 H HN 0.492 nan 8.280 nan 0.000 0.487 12 A N 0.861 123.723 122.820 0.071 0.000 1.877 12 A HA -0.177 4.143 4.320 -0.000 0.000 0.216 12 A C 2.667 180.262 177.584 0.018 0.000 1.186 12 A CA 1.677 53.735 52.037 0.034 0.000 0.620 12 A CB -0.749 18.270 19.000 0.033 0.000 0.822 12 A HN 0.437 nan 8.150 nan 0.000 0.443 13 M N -0.552 119.043 119.600 -0.009 0.000 2.110 13 M HA -0.187 4.293 4.480 -0.000 0.000 0.257 13 M C 2.078 178.385 176.300 0.012 0.000 1.071 13 M CA 2.468 57.766 55.300 -0.003 0.000 1.096 13 M CB -0.346 32.222 32.600 -0.052 0.000 1.300 13 M HN 0.238 nan 8.290 nan 0.000 0.411 14 V N 0.289 120.198 119.914 -0.007 0.000 2.594 14 V HA -0.261 3.859 4.120 -0.000 0.000 0.253 14 V C 2.404 178.492 176.094 -0.011 0.000 1.069 14 V CA 2.075 64.380 62.300 0.008 0.000 1.082 14 V CB -0.674 31.159 31.823 0.016 0.000 0.680 14 V HN 0.548 nan 8.190 nan 0.000 0.469 15 R N 0.763 121.252 120.500 -0.018 0.000 2.120 15 R HA -0.032 4.308 4.340 -0.000 0.000 0.234 15 R C 2.101 178.394 176.300 -0.012 0.000 1.123 15 R CA 1.871 57.957 56.100 -0.024 0.000 0.975 15 R CB -0.872 29.416 30.300 -0.020 0.000 0.866 15 R HN 0.498 nan 8.270 nan 0.000 0.446 16 A N 0.105 122.930 122.820 0.009 0.000 1.933 16 A HA -0.020 4.300 4.320 -0.000 0.000 0.218 16 A C 2.340 179.924 177.584 -0.000 0.000 1.175 16 A CA 1.622 53.667 52.037 0.014 0.000 0.628 16 A CB -0.949 18.078 19.000 0.045 0.000 0.814 16 A HN 0.457 nan 8.150 nan 0.000 0.444 17 A N -0.032 122.792 122.820 0.007 0.000 1.877 17 A HA 0.144 4.464 4.320 -0.000 0.000 0.216 17 A C 2.491 180.060 177.584 -0.024 0.000 1.186 17 A CA 2.106 54.143 52.037 0.000 0.000 0.620 17 A CB -1.022 17.990 19.000 0.019 0.000 0.822 17 A HN 1.083 nan 8.150 nan 0.000 0.443 18 A N -0.753 122.047 122.820 -0.033 0.000 2.015 18 A HA 0.334 4.654 4.320 -0.000 0.000 0.219 18 A C 1.871 179.418 177.584 -0.063 0.000 1.163 18 A CA 1.561 53.566 52.037 -0.052 0.000 0.646 18 A CB -0.534 18.432 19.000 -0.056 0.000 0.806 18 A HN 1.165 nan 8.150 nan 0.000 0.448 19 A N -1.573 121.208 122.820 -0.064 0.000 2.842 19 A HA 0.488 4.808 4.320 -0.000 0.000 0.298 19 A C 1.669 179.191 177.584 -0.104 0.000 1.293 19 A CA 0.843 52.827 52.037 -0.088 0.000 0.959 19 A CB -1.187 17.750 19.000 -0.105 0.000 1.119 19 A HN 1.711 nan 8.150 nan 0.000 0.564 20 G N 0.515 109.274 108.800 -0.070 0.000 3.246 20 G HA2 -0.343 3.617 3.960 -0.000 0.000 0.227 20 G HA3 -0.343 3.617 3.960 -0.000 0.000 0.227 20 G C 0.737 175.609 174.900 -0.047 0.000 1.291 20 G CA 0.459 45.525 45.100 -0.057 0.000 0.900 20 G HN 0.529 nan 8.290 nan 0.000 0.538 21 R N 0.797 121.254 120.500 -0.071 0.000 2.488 21 R HA 0.344 4.684 4.340 -0.000 0.000 0.306 21 R C -0.388 175.924 176.300 0.020 0.000 1.271 21 R CA 0.065 56.149 56.100 -0.027 0.000 1.022 21 R CB -0.170 30.091 30.300 -0.064 0.000 1.054 21 R HN 0.508 nan 8.270 nan 0.000 0.500 22 L N 2.186 123.427 121.223 0.030 0.000 2.372 22 L HA 0.258 4.598 4.340 -0.000 0.000 0.274 22 L C 0.100 177.009 176.870 0.066 0.000 0.988 22 L CA -0.265 54.607 54.840 0.053 0.000 0.833 22 L CB 1.970 44.054 42.059 0.042 0.000 1.236 22 L HN 0.458 nan 8.230 nan 0.000 0.410 23 T N 2.681 117.294 114.554 0.099 0.000 3.416 23 T HA 0.130 4.480 4.350 -0.000 0.000 0.247 23 T C 0.383 175.152 174.700 0.116 0.000 0.973 23 T CA -0.197 61.976 62.100 0.121 0.000 1.166 23 T CB -0.533 68.437 68.868 0.171 0.000 1.040 23 T HN 0.423 nan 8.240 nan 0.000 0.746 24 L N 4.252 125.505 121.223 0.050 0.000 2.583 24 L HA 0.357 4.697 4.340 -0.000 0.000 0.239 24 L C -0.558 176.279 176.870 -0.056 0.000 1.347 24 L CA -0.796 54.057 54.840 0.022 0.000 1.246 24 L CB -1.013 41.044 42.059 -0.003 0.000 1.496 24 L HN 0.704 nan 8.230 nan 0.000 0.413 25 Y N 0.671 120.873 120.300 -0.163 0.000 2.434 25 Y HA 0.301 4.851 4.550 -0.000 0.000 0.341 25 Y C 0.803 176.426 175.900 -0.462 0.000 0.965 25 Y CA -0.389 57.438 58.100 -0.456 0.000 1.205 25 Y CB 0.885 38.793 38.460 -0.920 0.000 1.121 25 Y HN 0.302 nan 8.280 nan 0.000 0.507 26 T N 5.319 119.829 114.554 -0.073 0.000 2.874 26 T HA 0.149 4.499 4.350 -0.000 0.000 0.281 26 T C 1.318 176.179 174.700 0.268 0.000 0.994 26 T CA -0.830 61.355 62.100 0.141 0.000 1.015 26 T CB 0.586 69.488 68.868 0.056 0.000 1.028 26 T HN 0.872 nan 8.240 nan 0.000 0.523 27 R N 1.883 122.633 120.500 0.417 0.000 2.290 27 R HA -0.232 4.108 4.340 -0.000 0.000 0.232 27 R C 1.978 178.570 176.300 0.486 0.000 1.110 27 R CA 3.103 59.489 56.100 0.478 0.000 0.871 27 R CB -2.517 27.996 30.300 0.355 0.000 0.964 27 R HN 0.774 nan 8.270 nan 0.000 0.410 28 T N -2.738 112.025 114.554 0.348 0.000 3.044 28 T HA 0.132 4.482 4.350 -0.000 0.000 0.255 28 T C 1.239 176.129 174.700 0.317 0.000 1.073 28 T CA 0.082 62.379 62.100 0.327 0.000 1.125 28 T CB 0.138 69.121 68.868 0.191 0.000 0.908 28 T HN 0.319 nan 8.240 nan 0.000 0.480 29 R N 1.266 121.816 120.500 0.084 0.000 2.255 29 R HA 0.361 4.701 4.340 -0.000 0.000 0.326 29 R C 0.691 176.481 176.300 -0.850 0.000 0.986 29 R CA -0.093 55.869 56.100 -0.230 0.000 0.847 29 R CB 0.832 31.045 30.300 -0.144 0.000 1.111 29 R HN 0.161 nan 8.270 nan 0.000 0.452 30 T N 1.786 115.670 114.554 -1.118 0.000 2.803 30 T HA -0.145 4.205 4.350 -0.000 0.000 0.269 30 T C 0.181 174.379 174.700 -0.837 0.000 1.052 30 T CA 1.374 62.526 62.100 -1.579 0.000 1.136 30 T CB -0.062 68.423 68.868 -0.638 0.000 0.864 30 T HN 0.469 nan 8.240 nan 0.000 0.467 31 E N 0.012 119.927 120.200 -0.476 0.000 2.293 31 E HA 0.361 4.711 4.350 -0.000 0.000 0.270 31 E C -0.839 175.629 176.600 -0.221 0.000 0.879 31 E CA -0.279 55.953 56.400 -0.281 0.000 0.756 31 E CB 1.480 31.071 29.700 -0.182 0.000 1.208 31 E HN -0.189 nan 8.360 nan 0.000 0.428 32 T N 2.900 117.362 114.554 -0.152 0.000 4.280 32 T HA 0.006 4.356 4.350 -0.000 0.000 0.245 32 T C 1.301 175.926 174.700 -0.126 0.000 1.100 32 T CA 0.733 62.774 62.100 -0.099 0.000 1.137 32 T CB -0.705 68.151 68.868 -0.021 0.000 1.296 32 T HN 0.640 nan 8.240 nan 0.000 0.998 33 T N 1.019 115.490 114.554 -0.138 0.000 2.639 33 T HA -0.107 4.243 4.350 -0.000 0.000 0.261 33 T C 0.984 175.581 174.700 -0.172 0.000 1.053 33 T CA 0.572 62.584 62.100 -0.146 0.000 1.158 33 T CB -0.542 68.254 68.868 -0.120 0.000 0.863 33 T HN 0.645 nan 8.240 nan 0.000 0.413 34 N N 0.195 118.815 118.700 -0.132 0.000 2.467 34 N HA 0.140 4.880 4.740 -0.000 0.000 0.262 34 N C -0.220 175.245 175.510 -0.074 0.000 1.234 34 N CA -0.769 52.212 53.050 -0.114 0.000 0.952 34 N CB 0.000 38.445 38.487 -0.071 0.000 1.158 34 N HN 0.016 nan 8.380 nan 0.000 0.463 35 F N 0.107 119.973 119.950 -0.139 0.000 2.712 35 F HA 0.063 4.590 4.527 0.000 0.000 0.297 35 F C 0.419 176.041 175.800 -0.296 0.000 1.278 35 F CA -0.672 57.221 58.000 -0.177 0.000 1.441 35 F CB -1.583 37.331 39.000 -0.143 0.000 1.063 35 F HN 0.629 nan 8.300 nan 0.000 0.511 36 D N 0.907 121.263 120.400 -0.074 0.000 2.558 36 D HA 0.001 4.641 4.640 -0.000 0.000 0.221 36 D C 0.070 176.181 176.300 -0.315 0.000 1.143 36 D CA -0.266 53.511 54.000 -0.372 0.000 1.010 36 D CB -0.753 39.928 40.800 -0.197 0.000 1.068 36 D HN 0.294 nan 8.370 nan 0.000 0.511 37 H N 1.001 119.914 119.070 -0.262 0.000 2.801 37 H HA -0.075 4.481 4.556 -0.000 0.000 0.226 37 H C 0.095 175.143 175.328 -0.467 0.000 0.679 37 H CA -0.022 55.794 56.048 -0.386 0.000 1.495 37 H CB -1.438 27.964 29.762 -0.600 0.000 1.319 37 H HN 0.331 nan 8.280 nan 0.000 0.428 38 A N 2.583 125.424 122.820 0.035 0.000 2.492 38 A HA 0.138 4.458 4.320 -0.000 0.000 0.236 38 A C 1.398 179.202 177.584 0.366 0.000 1.078 38 A CA 0.461 52.581 52.037 0.139 0.000 0.773 38 A CB 0.110 19.194 19.000 0.140 0.000 1.023 38 A HN 0.972 nan 8.150 nan 0.000 0.504 39 E N -0.898 119.571 120.200 0.448 0.000 2.367 39 E HA 0.113 4.463 4.350 -0.000 0.000 0.204 39 E C -0.646 176.235 176.600 0.468 0.000 0.840 39 E CA 0.195 56.905 56.400 0.517 0.000 1.051 39 E CB 0.324 30.392 29.700 0.612 0.000 1.051 39 E HN 0.785 nan 8.360 nan 0.000 0.509 40 Y N -0.686 119.724 120.300 0.184 0.000 2.681 40 Y HA 0.597 5.147 4.550 -0.000 0.000 0.347 40 Y C -1.240 174.752 175.900 0.153 0.000 1.029 40 Y CA -1.339 56.836 58.100 0.125 0.000 1.279 40 Y CB 0.739 39.227 38.460 0.046 0.000 1.096 40 Y HN -0.325 nan 8.280 nan 0.000 0.580 41 V N 3.013 123.098 119.914 0.284 0.000 2.304 41 V HA 0.121 4.241 4.120 -0.000 0.000 0.269 41 V C 0.687 176.888 176.094 0.178 0.000 1.036 41 V CA -0.458 61.966 62.300 0.207 0.000 0.840 41 V CB 0.959 32.882 31.823 0.166 0.000 1.036 41 V HN 0.864 nan 8.190 nan 0.000 0.466 42 T N 1.004 115.660 114.554 0.171 0.000 3.213 42 T HA -0.059 4.291 4.350 -0.000 0.000 0.235 42 T C 0.310 175.086 174.700 0.127 0.000 0.979 42 T CA -0.192 61.988 62.100 0.134 0.000 1.308 42 T CB -0.727 68.214 68.868 0.121 0.000 1.040 42 T HN 0.651 nan 8.240 nan 0.000 0.664 43 C N 4.923 124.310 119.300 0.145 0.000 2.400 43 C HA 0.630 5.090 4.460 -0.000 0.000 0.457 43 C C 1.609 176.693 174.990 0.156 0.000 1.020 43 C CA 0.149 59.251 59.018 0.140 0.000 1.258 43 C CB -2.520 25.299 27.740 0.132 0.000 1.532 43 C HN 1.306 nan 8.230 nan 0.000 0.537 44 G N 5.926 114.798 108.800 0.120 0.000 2.325 44 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.274 44 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.274 44 G C 0.844 175.812 174.900 0.113 0.000 0.921 44 G CA 0.671 45.837 45.100 0.109 0.000 1.340 44 G HN 0.967 nan 8.290 nan 0.000 0.447 45 R N -1.528 119.010 120.500 0.062 0.000 3.986 45 R HA -0.266 4.074 4.340 -0.000 0.000 0.379 45 R C 0.761 177.017 176.300 -0.073 0.000 0.669 45 R CA 2.198 58.294 56.100 -0.006 0.000 1.661 45 R CB -1.546 28.726 30.300 -0.046 0.000 2.089 45 R HN 0.711 nan 8.270 nan 0.000 0.432 46 Y N 3.059 123.370 120.300 0.017 0.000 2.683 46 Y HA -0.013 4.537 4.550 -0.000 0.000 0.355 46 Y C 0.690 176.603 175.900 0.022 0.000 1.199 46 Y CA 1.117 59.222 58.100 0.009 0.000 1.654 46 Y CB 0.256 38.719 38.460 0.005 0.000 1.361 46 Y HN 0.049 nan 8.280 nan 0.000 0.493 47 T N 2.655 117.220 114.554 0.018 0.000 3.058 47 T HA 0.140 4.490 4.350 -0.000 0.000 0.249 47 T C 0.385 175.156 174.700 0.119 0.000 0.949 47 T CA -0.418 61.725 62.100 0.071 0.000 1.204 47 T CB -0.996 67.871 68.868 -0.002 0.000 0.963 47 T HN 0.386 nan 8.240 nan 0.000 0.634 48 I N 2.399 123.064 120.570 0.158 0.000 2.752 48 I HA 0.038 4.208 4.170 -0.000 0.000 0.289 48 I C 0.921 177.135 176.117 0.162 0.000 1.197 48 I CA -0.113 61.275 61.300 0.146 0.000 1.432 48 I CB 0.254 38.333 38.000 0.132 0.000 1.359 48 I HN 0.687 nan 8.210 nan 0.000 0.571 49 C N 6.849 126.224 119.300 0.125 0.000 2.386 49 C HA 0.572 5.032 4.460 -0.000 0.000 0.318 49 C C 1.366 176.424 174.990 0.112 0.000 1.128 49 C CA -0.534 58.571 59.018 0.145 0.000 1.438 49 C CB -0.082 27.692 27.740 0.057 0.000 1.987 49 C HN 0.956 nan 8.230 nan 0.000 0.426 50 A N 3.763 126.691 122.820 0.178 0.000 2.019 50 A HA -0.020 4.300 4.320 -0.000 0.000 0.219 50 A C 1.617 179.271 177.584 0.118 0.000 1.164 50 A CA 1.422 53.533 52.037 0.124 0.000 0.644 50 A CB -0.622 18.451 19.000 0.122 0.000 0.805 50 A HN 0.882 nan 8.150 nan 0.000 0.449 51 F N 0.068 120.008 119.950 -0.018 0.000 2.101 51 F HA -0.379 4.148 4.527 -0.000 0.000 0.298 51 F C 2.314 177.867 175.800 -0.412 0.000 1.076 51 F CA 1.856 59.772 58.000 -0.140 0.000 1.248 51 F CB -0.560 38.288 39.000 -0.253 0.000 0.999 51 F HN 0.527 nan 8.300 nan 0.000 0.488 52 C N -3.033 115.987 119.300 -0.466 0.000 3.386 52 C HA 0.578 5.038 4.460 -0.000 0.000 0.279 52 C C 1.509 175.904 174.990 -0.992 0.000 1.508 52 C CA -0.888 57.342 59.018 -1.313 0.000 1.801 52 C CB -0.726 26.310 27.740 -1.172 0.000 2.798 52 C HN 0.574 nan 8.230 nan 0.000 0.605 53 L N 0.794 121.783 121.223 -0.391 0.000 5.465 53 L HA -0.316 4.024 4.340 -0.000 0.000 0.446 53 L C 1.665 178.541 176.870 0.011 0.000 0.961 53 L CA 1.922 56.733 54.840 -0.049 0.000 1.155 53 L CB -2.486 39.633 42.059 0.100 0.000 1.456 53 L HN 0.621 nan 8.230 nan 0.000 0.681 54 T N -1.037 113.426 114.554 -0.152 0.000 4.842 54 T HA 0.317 4.667 4.350 -0.000 0.000 0.411 54 T C 0.567 175.243 174.700 -0.041 0.000 1.089 54 T CA 0.527 62.579 62.100 -0.080 0.000 0.931 54 T CB 0.180 68.998 68.868 -0.083 0.000 1.582 54 T HN 0.506 nan 8.240 nan 0.000 0.470 55 T N -1.975 112.565 114.554 -0.025 0.000 2.903 55 T HA 0.626 4.976 4.350 -0.000 0.000 0.299 55 T C 0.654 175.340 174.700 -0.023 0.000 1.093 55 T CA -0.750 61.364 62.100 0.022 0.000 1.002 55 T CB 1.513 70.448 68.868 0.112 0.000 1.127 55 T HN 0.512 nan 8.240 nan 0.000 0.488 56 L N -0.858 120.352 121.223 -0.020 0.000 3.449 56 L HA -0.281 4.059 4.340 -0.000 0.000 0.077 56 L C 1.125 177.919 176.870 -0.126 0.000 4.433 56 L CA 1.935 56.736 54.840 -0.064 0.000 0.491 56 L CB -1.785 40.222 42.059 -0.087 0.000 3.547 56 L HN 1.137 nan 8.230 nan 0.000 0.760 57 A N 0.605 123.339 122.820 -0.144 0.000 2.324 57 A HA 0.700 5.020 4.320 -0.000 0.000 0.330 57 A C -2.331 175.098 177.584 -0.259 0.000 1.165 57 A CA -1.240 50.669 52.037 -0.215 0.000 0.813 57 A CB 0.761 19.680 19.000 -0.134 0.000 1.197 57 A HN 0.165 nan 8.150 nan 0.000 0.484 58 P HA 0.068 nan 4.420 nan 0.000 0.269 58 P C 0.181 177.430 177.300 -0.085 0.000 1.209 58 P CA 0.337 63.250 63.100 -0.312 0.000 0.776 58 P CB 0.232 31.662 31.700 -0.450 0.000 0.876 59 H N 0.808 119.828 119.070 -0.083 0.000 2.353 59 H HA 0.055 4.611 4.556 -0.000 0.000 0.300 59 H C 0.960 176.306 175.328 0.029 0.000 1.090 59 H CA 0.927 56.973 56.048 -0.002 0.000 1.327 59 H CB 0.225 30.041 29.762 0.091 0.000 1.383 59 H HN 0.544 nan 8.280 nan 0.000 0.508 60 A N -0.089 122.840 122.820 0.182 0.000 2.552 60 A HA 0.322 4.642 4.320 -0.000 0.000 0.288 60 A C -0.467 177.162 177.584 0.076 0.000 1.193 60 A CA -0.777 51.323 52.037 0.106 0.000 0.713 60 A CB 0.797 19.865 19.000 0.113 0.000 1.305 60 A HN 0.206 nan 8.150 nan 0.000 0.424 61 N N -0.571 118.164 118.700 0.058 0.000 2.421 61 N HA 0.217 4.957 4.740 -0.000 0.000 0.201 61 N C -0.537 175.025 175.510 0.087 0.000 1.198 61 N CA 0.252 53.340 53.050 0.064 0.000 0.838 61 N CB 0.241 38.753 38.487 0.040 0.000 1.011 61 N HN 0.307 nan 8.380 nan 0.000 0.463 62 V N 0.840 120.817 119.914 0.105 0.000 2.184 62 V HA 0.159 4.279 4.120 -0.000 0.000 0.262 62 V C 1.000 177.177 176.094 0.138 0.000 1.209 62 V CA -0.420 61.940 62.300 0.100 0.000 1.070 62 V CB 0.669 32.538 31.823 0.077 0.000 1.244 62 V HN 0.028 nan 8.190 nan 0.000 0.477 63 K N 1.943 122.436 120.400 0.155 0.000 2.286 63 K HA -0.182 4.138 4.320 -0.000 0.000 0.203 63 K C 2.255 178.937 176.600 0.138 0.000 1.045 63 K CA 1.841 58.258 56.287 0.217 0.000 0.935 63 K CB -0.514 32.124 32.500 0.230 0.000 0.737 63 K HN 0.883 nan 8.250 nan 0.000 0.460 64 T N -0.679 113.920 114.554 0.074 0.000 2.674 64 T HA -0.180 4.170 4.350 -0.000 0.000 0.265 64 T C 1.924 176.628 174.700 0.007 0.000 1.039 64 T CA 1.499 63.612 62.100 0.022 0.000 1.150 64 T CB -0.671 68.203 68.868 0.010 0.000 0.864 64 T HN 0.372 nan 8.240 nan 0.000 0.427 65 I N -0.033 120.556 120.570 0.031 0.000 2.394 65 I HA -0.033 4.137 4.170 -0.000 0.000 0.251 65 I C 2.628 178.792 176.117 0.077 0.000 1.136 65 I CA 1.225 62.518 61.300 -0.012 0.000 1.425 65 I CB -0.691 37.285 38.000 -0.040 0.000 1.079 65 I HN 0.067 nan 8.210 nan 0.000 0.425 66 Q N 1.516 121.476 119.800 0.267 0.000 2.084 66 Q HA -0.181 4.159 4.340 -0.000 0.000 0.202 66 Q C 1.952 178.194 176.000 0.403 0.000 0.978 66 Q CA 2.021 58.103 55.803 0.465 0.000 0.844 66 Q CB -0.370 28.650 28.738 0.469 0.000 0.898 66 Q HN 0.570 nan 8.270 nan 0.000 0.426 67 D N -0.831 119.661 120.400 0.152 0.000 2.144 67 D HA -0.090 4.550 4.640 -0.000 0.000 0.199 67 D C 1.797 177.910 176.300 -0.312 0.000 0.984 67 D CA 0.992 54.849 54.000 -0.238 0.000 0.834 67 D CB 0.007 40.600 40.800 -0.344 0.000 0.955 67 D HN 0.123 nan 8.370 nan 0.000 0.465 68 S N -0.048 115.545 115.700 -0.177 0.000 2.359 68 S HA -0.167 4.303 4.470 -0.000 0.000 0.224 68 S C 1.745 176.231 174.600 -0.191 0.000 1.035 68 S CA 0.781 58.852 58.200 -0.215 0.000 1.018 68 S CB -0.341 62.753 63.200 -0.176 0.000 0.876 68 S HN 0.402 nan 8.310 nan 0.000 0.448 69 H N 1.336 120.327 119.070 -0.131 0.000 2.321 69 H HA -0.160 4.396 4.556 -0.000 0.000 0.295 69 H C 2.448 177.650 175.328 -0.209 0.000 1.102 69 H CA 1.602 57.579 56.048 -0.117 0.000 1.266 69 H CB -0.695 29.047 29.762 -0.034 0.000 1.363 69 H HN 0.452 nan 8.280 nan 0.000 0.492 70 A N 0.942 123.662 122.820 -0.166 0.000 1.828 70 A HA -0.197 4.123 4.320 -0.000 0.000 0.215 70 A C 2.919 179.947 177.584 -0.927 0.000 1.203 70 A CA 1.747 53.514 52.037 -0.450 0.000 0.614 70 A CB -1.319 17.328 19.000 -0.588 0.000 0.844 70 A HN 0.572 nan 8.150 nan 0.000 0.445 71 C N -0.184 118.191 119.300 -1.542 0.000 2.391 71 C HA -0.197 4.263 4.460 -0.000 0.000 0.276 71 C C 3.160 178.013 174.990 -0.228 0.000 1.191 71 C CA 1.420 59.873 59.018 -0.942 0.000 1.808 71 C CB -1.821 25.602 27.740 -0.528 0.000 2.095 71 C HN 0.639 nan 8.230 nan 0.000 0.478 72 S N 0.719 116.287 115.700 -0.219 0.000 2.374 72 S HA -0.222 4.248 4.470 -0.000 0.000 0.227 72 S C 1.570 176.105 174.600 -0.108 0.000 1.037 72 S CA 1.852 59.975 58.200 -0.129 0.000 1.024 72 S CB -0.422 62.702 63.200 -0.127 0.000 0.861 72 S HN 0.872 nan 8.310 nan 0.000 0.456 73 R N 1.345 121.765 120.500 -0.133 0.000 2.547 73 R HA 0.280 4.620 4.340 -0.000 0.000 0.258 73 R C 1.423 177.815 176.300 0.155 0.000 1.115 73 R CA 0.054 56.114 56.100 -0.067 0.000 1.152 73 R CB -0.198 29.996 30.300 -0.177 0.000 1.221 73 R HN 0.171 nan 8.270 nan 0.000 0.539 74 Q N 1.970 121.929 119.800 0.266 0.000 2.173 74 Q HA -0.102 4.238 4.340 -0.000 0.000 0.208 74 Q C -0.774 175.268 176.000 0.070 0.000 0.989 74 Q CA 1.995 57.947 55.803 0.248 0.000 0.872 74 Q CB -0.783 28.118 28.738 0.273 0.000 0.909 74 Q HN 0.321 nan 8.270 nan 0.000 0.420 75 P HA -0.142 nan 4.420 nan 0.000 0.216 75 P C 0.714 178.025 177.300 0.018 0.000 1.150 75 P CA 1.311 64.420 63.100 0.015 0.000 0.837 75 P CB -0.118 31.587 31.700 0.008 0.000 0.786 76 N N -0.423 118.303 118.700 0.043 0.000 2.135 76 N HA -0.149 4.591 4.740 -0.000 0.000 0.186 76 N C 1.784 177.314 175.510 0.033 0.000 1.027 76 N CA 1.112 54.199 53.050 0.061 0.000 0.849 76 N CB -0.227 38.336 38.487 0.126 0.000 1.002 76 N HN 0.139 nan 8.380 nan 0.000 0.425 77 E N 0.441 120.658 120.200 0.028 0.000 2.023 77 E HA -0.173 4.177 4.350 -0.000 0.000 0.196 77 E C 1.870 178.428 176.600 -0.070 0.000 1.003 77 E CA 1.549 57.927 56.400 -0.037 0.000 0.809 77 E CB -0.197 29.431 29.700 -0.119 0.000 0.755 77 E HN 0.372 nan 8.360 nan 0.000 0.449 78 A N 1.451 124.226 122.820 -0.074 0.000 1.917 78 A HA -0.225 4.095 4.320 -0.000 0.000 0.219 78 A C 2.305 179.864 177.584 -0.041 0.000 1.182 78 A CA 1.958 53.957 52.037 -0.063 0.000 0.633 78 A CB -1.113 17.853 19.000 -0.056 0.000 0.819 78 A HN 0.603 nan 8.150 nan 0.000 0.448 79 I N -3.133 117.417 120.570 -0.034 0.000 2.226 79 I HA -0.215 3.955 4.170 -0.000 0.000 0.245 79 I C 2.372 178.466 176.117 -0.039 0.000 1.100 79 I CA 1.995 63.270 61.300 -0.042 0.000 1.374 79 I CB -0.491 37.483 38.000 -0.042 0.000 1.057 79 I HN 0.219 nan 8.210 nan 0.000 0.413 80 R N 2.045 122.528 120.500 -0.027 0.000 2.080 80 R HA -0.138 4.202 4.340 -0.000 0.000 0.236 80 R C 2.230 178.514 176.300 -0.027 0.000 1.137 80 R CA 2.605 58.691 56.100 -0.024 0.000 0.943 80 R CB -1.038 29.255 30.300 -0.012 0.000 0.846 80 R HN 0.533 nan 8.270 nan 0.000 0.431 81 S N 1.581 117.261 115.700 -0.033 0.000 2.370 81 S HA -0.170 4.300 4.470 -0.000 0.000 0.226 81 S C 1.912 176.509 174.600 -0.005 0.000 1.033 81 S CA 1.274 59.456 58.200 -0.030 0.000 1.011 81 S CB -0.414 62.756 63.200 -0.050 0.000 0.852 81 S HN 0.310 nan 8.310 nan 0.000 0.457 82 L N 1.909 123.133 121.223 0.003 0.000 2.017 82 L HA -0.030 4.310 4.340 -0.000 0.000 0.208 82 L C 2.205 179.115 176.870 0.067 0.000 1.073 82 L CA 1.559 56.427 54.840 0.046 0.000 0.745 82 L CB -0.601 41.480 42.059 0.035 0.000 0.894 82 L HN 0.136 nan 8.230 nan 0.000 0.432 83 V N -0.250 119.668 119.914 0.007 0.000 2.427 83 V HA -0.200 3.920 4.120 -0.000 0.000 0.248 83 V C 2.584 178.691 176.094 0.021 0.000 1.051 83 V CA 1.576 63.876 62.300 -0.001 0.000 1.048 83 V CB -0.688 31.104 31.823 -0.052 0.000 0.666 83 V HN 0.450 nan 8.190 nan 0.000 0.456 84 E N 0.364 120.567 120.200 0.005 0.000 2.021 84 E HA -0.219 4.131 4.350 -0.000 0.000 0.200 84 E C 2.321 178.938 176.600 0.028 0.000 1.015 84 E CA 1.838 58.241 56.400 0.004 0.000 0.824 84 E CB -0.718 28.977 29.700 -0.007 0.000 0.762 84 E HN 0.444 nan 8.360 nan 0.000 0.454 85 V N 1.719 121.658 119.914 0.042 0.000 2.230 85 V HA -0.366 3.754 4.120 -0.000 0.000 0.256 85 V C 2.485 178.637 176.094 0.098 0.000 1.064 85 V CA 2.559 64.897 62.300 0.064 0.000 1.050 85 V CB -1.034 30.837 31.823 0.080 0.000 0.666 85 V HN 0.223 nan 8.190 nan 0.000 0.457 86 S N -0.347 115.457 115.700 0.173 0.000 2.402 86 S HA -0.176 4.294 4.470 -0.000 0.000 0.233 86 S C 1.091 175.773 174.600 0.137 0.000 1.030 86 S CA 1.564 59.908 58.200 0.240 0.000 1.003 86 S CB -0.379 63.086 63.200 0.441 0.000 0.813 86 S HN 0.693 nan 8.310 nan 0.000 0.477 87 D N 0.387 120.842 120.400 0.090 0.000 2.894 87 D HA 0.342 4.982 4.640 -0.000 0.000 0.248 87 D C 0.690 177.005 176.300 0.025 0.000 1.291 87 D CA 0.123 54.153 54.000 0.050 0.000 0.840 87 D CB 0.464 41.285 40.800 0.035 0.000 1.044 87 D HN 0.369 nan 8.370 nan 0.000 0.484 88 K N -0.694 119.722 120.400 0.027 0.000 2.954 88 K HA 0.341 4.661 4.320 -0.000 0.000 0.181 88 K C -0.348 176.253 176.600 0.002 0.000 2.022 88 K CA -0.035 56.259 56.287 0.013 0.000 1.440 88 K CB 1.178 33.685 32.500 0.012 0.000 2.298 88 K HN 0.023 nan 8.250 nan 0.000 0.597 89 A N 1.617 124.440 122.820 0.006 0.000 2.560 89 A HA 0.548 4.868 4.320 -0.000 0.000 0.300 89 A C -1.888 175.685 177.584 -0.019 0.000 1.062 89 A CA -0.633 51.393 52.037 -0.020 0.000 0.767 89 A CB 1.440 20.425 19.000 -0.025 0.000 1.288 89 A HN 0.147 nan 8.150 nan 0.000 0.396 90 Q N -0.383 119.372 119.800 -0.076 0.000 2.782 90 Q HA 0.660 5.000 4.340 -0.000 0.000 0.308 90 Q C -0.280 175.534 176.000 -0.311 0.000 0.883 90 Q CA -0.241 55.473 55.803 -0.149 0.000 0.755 90 Q CB -0.199 28.505 28.738 -0.057 0.000 1.454 90 Q HN 1.682 nan 8.270 nan 0.000 0.452 91 T N -0.530 113.702 114.554 -0.536 0.000 2.419 91 T HA 0.253 4.603 4.350 -0.000 0.000 0.229 91 T C 0.614 174.944 174.700 -0.617 0.000 1.095 91 T CA 0.137 61.907 62.100 -0.549 0.000 1.402 91 T CB -1.056 67.398 68.868 -0.689 0.000 1.078 91 T HN 0.995 nan 8.240 nan 0.000 0.485 92 A N 4.200 126.677 122.820 -0.571 0.000 2.520 92 A HA 0.354 4.674 4.320 -0.000 0.000 0.235 92 A C 0.889 178.109 177.584 -0.606 0.000 1.065 92 A CA -0.679 51.057 52.037 -0.501 0.000 0.764 92 A CB -0.034 18.769 19.000 -0.328 0.000 1.002 92 A HN 1.180 nan 8.150 nan 0.000 0.502 93 L N 3.665 124.683 121.223 -0.341 0.000 2.583 93 L HA 0.179 4.519 4.340 -0.000 0.000 0.280 93 L C -0.204 176.555 176.870 -0.186 0.000 1.261 93 L CA 0.468 55.169 54.840 -0.232 0.000 1.164 93 L CB -0.639 41.321 42.059 -0.166 0.000 1.402 93 L HN 0.342 nan 8.230 nan 0.000 0.443 94 V N 6.050 125.857 119.914 -0.180 0.000 2.338 94 V HA 0.543 4.663 4.120 -0.000 0.000 0.255 94 V C 1.068 177.160 176.094 -0.003 0.000 1.082 94 V CA 0.192 62.456 62.300 -0.061 0.000 0.951 94 V CB -0.580 31.255 31.823 0.020 0.000 1.102 94 V HN 1.021 nan 8.190 nan 0.000 0.489 95 G N 4.295 113.074 108.800 -0.035 0.000 2.881 95 G HA2 -0.080 3.880 3.960 -0.000 0.000 0.681 95 G HA3 -0.080 3.880 3.960 -0.000 0.000 0.681 95 G C -0.242 174.632 174.900 -0.043 0.000 1.567 95 G CA 0.011 45.093 45.100 -0.032 0.000 1.013 95 G HN 1.126 nan 8.290 nan 0.000 0.580 96 S N 0.277 115.947 115.700 -0.050 0.000 2.571 96 S HA 0.598 5.068 4.470 -0.000 0.000 0.284 96 S C 1.456 176.030 174.600 -0.044 0.000 1.128 96 S CA 0.045 58.205 58.200 -0.066 0.000 0.970 96 S CB 1.376 64.519 63.200 -0.096 0.000 1.039 96 S HN 0.791 nan 8.310 nan 0.000 0.485 97 R N 1.615 122.092 120.500 -0.038 0.000 2.122 97 R HA -0.091 4.249 4.340 -0.000 0.000 0.236 97 R C 1.172 177.488 176.300 0.026 0.000 1.129 97 R CA 2.166 58.262 56.100 -0.005 0.000 0.925 97 R CB -1.028 29.275 30.300 0.004 0.000 0.850 97 R HN 0.771 nan 8.270 nan 0.000 0.431 98 T N 0.089 114.673 114.554 0.049 0.000 3.500 98 T HA 0.234 4.584 4.350 -0.000 0.000 0.244 98 T C 1.254 176.050 174.700 0.160 0.000 0.962 98 T CA 0.128 62.318 62.100 0.149 0.000 0.932 98 T CB -0.625 68.380 68.868 0.228 0.000 1.096 98 T HN 0.120 nan 8.240 nan 0.000 0.617 99 V N -0.596 119.352 119.914 0.057 0.000 0.662 99 V HA -0.362 3.758 4.120 -0.000 0.000 0.092 99 V C 0.508 176.607 176.094 0.008 0.000 1.183 99 V CA 2.167 64.476 62.300 0.015 0.000 3.189 99 V CB -1.518 30.296 31.823 -0.014 0.000 0.403 99 V HN 0.878 nan 8.190 nan 0.000 0.389 100 D N -1.890 118.527 120.400 0.028 0.000 2.491 100 D HA 0.333 4.973 4.640 -0.000 0.000 0.232 100 D C -0.656 175.713 176.300 0.116 0.000 1.334 100 D CA -0.362 53.667 54.000 0.050 0.000 0.909 100 D CB -0.142 40.686 40.800 0.046 0.000 1.513 100 D HN 0.424 nan 8.370 nan 0.000 0.514 101 Y N 1.518 121.829 120.300 0.019 0.000 2.470 101 Y HA 0.183 4.733 4.550 -0.000 0.000 0.284 101 Y C 0.648 176.641 175.900 0.155 0.000 1.188 101 Y CA -0.086 58.055 58.100 0.068 0.000 1.269 101 Y CB 0.007 38.496 38.460 0.048 0.000 1.094 101 Y HN 0.414 nan 8.280 nan 0.000 0.518 102 H N -1.912 117.239 119.070 0.134 0.000 2.894 102 H HA 0.775 5.331 4.556 -0.000 0.000 0.368 102 H C -1.430 173.916 175.328 0.030 0.000 1.181 102 H CA -2.244 53.845 56.048 0.069 0.000 1.146 102 H CB 1.846 31.635 29.762 0.045 0.000 1.839 102 H HN -0.102 nan 8.280 nan 0.000 0.557 103 E N 0.818 120.927 120.200 -0.151 0.000 2.335 103 E HA 0.406 4.756 4.350 -0.000 0.000 0.280 103 E C -1.983 174.485 176.600 -0.220 0.000 0.918 103 E CA -0.728 55.573 56.400 -0.166 0.000 0.765 103 E CB 1.850 31.521 29.700 -0.048 0.000 1.218 103 E HN 0.569 nan 8.360 nan 0.000 0.425 104 L N 4.099 125.192 121.223 -0.216 0.000 2.360 104 L HA 0.491 4.831 4.340 -0.000 0.000 0.265 104 L C -1.206 175.555 176.870 -0.181 0.000 1.066 104 L CA -0.174 54.547 54.840 -0.199 0.000 0.929 104 L CB 0.645 42.571 42.059 -0.222 0.000 1.306 104 L HN 0.390 nan 8.230 nan 0.000 0.434 105 D N 4.205 124.513 120.400 -0.152 0.000 2.518 105 D HA 0.098 4.738 4.640 -0.000 0.000 0.230 105 D C 0.954 177.114 176.300 -0.233 0.000 1.138 105 D CA 0.028 53.944 54.000 -0.141 0.000 0.964 105 D CB 1.240 42.003 40.800 -0.063 0.000 1.011 105 D HN 0.361 nan 8.370 nan 0.000 0.517 106 V N -0.379 119.286 119.914 -0.414 0.000 3.297 106 V HA 0.086 4.206 4.120 -0.000 0.000 0.357 106 V C 0.551 176.382 176.094 -0.439 0.000 1.238 106 V CA -0.020 61.782 62.300 -0.831 0.000 1.454 106 V CB -1.016 30.174 31.823 -1.054 0.000 1.159 106 V HN 0.120 nan 8.190 nan 0.000 0.435 107 K N 1.618 121.941 120.400 -0.128 0.000 2.526 107 K HA 0.690 5.010 4.320 -0.000 0.000 0.214 107 K C 1.050 177.712 176.600 0.104 0.000 1.088 107 K CA 0.343 56.625 56.287 -0.008 0.000 1.058 107 K CB 0.785 33.275 32.500 -0.017 0.000 1.653 107 K HN 0.643 nan 8.250 nan 0.000 0.521 108 A N 1.337 124.270 122.820 0.189 0.000 1.282 108 A HA -0.220 4.100 4.320 -0.000 0.000 0.224 108 A C 0.968 178.723 177.584 0.285 0.000 0.457 108 A CA 1.310 53.481 52.037 0.223 0.000 1.095 108 A CB -1.941 17.127 19.000 0.114 0.000 1.470 108 A HN 0.647 nan 8.150 nan 0.000 0.723 109 G N -1.186 107.747 108.800 0.221 0.000 2.327 109 G HA2 0.532 4.492 3.960 -0.000 0.000 0.302 109 G HA3 0.532 4.492 3.960 -0.000 0.000 0.302 109 G C -0.331 174.784 174.900 0.359 0.000 1.113 109 G CA -0.179 45.048 45.100 0.213 0.000 0.921 109 G HN 0.521 nan 8.290 nan 0.000 0.425 110 F N 3.059 123.039 119.950 0.051 0.000 2.512 110 F HA 0.114 4.641 4.527 -0.000 0.000 0.350 110 F C 0.840 176.671 175.800 0.051 0.000 1.212 110 F CA -1.183 56.843 58.000 0.043 0.000 1.099 110 F CB 0.509 39.531 39.000 0.037 0.000 1.238 110 F HN 0.117 nan 8.300 nan 0.000 0.600 111 V N 3.622 123.633 119.914 0.163 0.000 2.324 111 V HA 0.276 4.396 4.120 -0.000 0.000 0.244 111 V C 0.706 176.823 176.094 0.039 0.000 1.144 111 V CA -0.389 61.962 62.300 0.085 0.000 1.158 111 V CB -0.718 31.134 31.823 0.048 0.000 1.254 111 V HN 0.723 nan 8.190 nan 0.000 0.492 112 A N 7.894 130.745 122.820 0.051 0.000 2.644 112 A HA 0.708 5.028 4.320 -0.000 0.000 0.343 112 A C -2.604 174.966 177.584 -0.023 0.000 1.324 112 A CA -1.633 50.391 52.037 -0.022 0.000 0.846 112 A CB 0.558 19.538 19.000 -0.034 0.000 1.128 112 A HN 0.513 nan 8.150 nan 0.000 0.484 113 P HA 0.264 nan 4.420 nan 0.000 0.276 113 P C -0.286 177.034 177.300 0.033 0.000 1.235 113 P CA 0.337 63.448 63.100 0.020 0.000 0.772 113 P CB 1.211 32.933 31.700 0.038 0.000 0.871 114 T N 2.411 117.005 114.554 0.066 0.000 2.772 114 T HA 0.597 4.947 4.350 -0.000 0.000 0.288 114 T C -0.233 174.544 174.700 0.128 0.000 0.994 114 T CA -0.259 61.907 62.100 0.109 0.000 0.951 114 T CB 0.774 69.700 68.868 0.097 0.000 0.933 114 T HN 0.367 nan 8.240 nan 0.000 0.447 115 A N 3.476 126.395 122.820 0.166 0.000 2.335 115 A HA 0.671 4.991 4.320 -0.000 0.000 0.304 115 A C 0.480 178.139 177.584 0.125 0.000 1.118 115 A CA -0.598 51.554 52.037 0.191 0.000 0.757 115 A CB 0.500 19.649 19.000 0.248 0.000 1.188 115 A HN 0.920 nan 8.150 nan 0.000 0.460 116 D N 1.638 122.069 120.400 0.051 0.000 4.304 116 D HA -0.275 4.365 4.640 -0.000 0.000 0.242 116 D C 0.409 176.546 176.300 -0.271 0.000 0.625 116 D CA 2.719 56.662 54.000 -0.095 0.000 0.997 116 D CB -0.410 40.349 40.800 -0.068 0.000 0.459 116 D HN 0.719 nan 8.370 nan 0.000 0.378 117 E N -0.009 119.760 120.200 -0.717 0.000 2.884 117 E HA 0.266 4.616 4.350 -0.000 0.000 0.221 117 E C 0.742 176.976 176.600 -0.609 0.000 1.137 117 E CA 0.318 56.328 56.400 -0.650 0.000 1.160 117 E CB 0.570 29.857 29.700 -0.688 0.000 1.385 117 E HN 0.479 nan 8.360 nan 0.000 0.442 118 T N 0.252 114.650 114.554 -0.261 0.000 2.465 118 T HA -0.175 4.175 4.350 -0.000 0.000 0.186 118 T C 0.899 175.557 174.700 -0.069 0.000 1.697 118 T CA 1.354 63.408 62.100 -0.077 0.000 1.375 118 T CB -0.334 68.536 68.868 0.003 0.000 0.888 118 T HN 0.405 nan 8.240 nan 0.000 0.367 119 I N -3.748 116.703 120.570 -0.198 0.000 2.959 119 I HA 0.642 4.812 4.170 -0.000 0.000 0.309 119 I C -1.682 174.283 176.117 -0.254 0.000 1.604 119 I CA -1.287 59.879 61.300 -0.224 0.000 0.932 119 I CB 1.390 39.237 38.000 -0.254 0.000 1.334 119 I HN 0.695 nan 8.210 nan 0.000 0.590 120 A N 2.133 124.825 122.820 -0.212 0.000 2.709 120 A HA 0.711 5.031 4.320 -0.000 0.000 0.332 120 A C -1.910 175.564 177.584 -0.183 0.000 1.241 120 A CA -1.292 50.623 52.037 -0.204 0.000 0.782 120 A CB -0.029 18.868 19.000 -0.171 0.000 1.109 120 A HN 0.692 nan 8.150 nan 0.000 0.472 121 P HA -0.109 nan 4.420 nan 0.000 0.216 121 P C 0.904 178.114 177.300 -0.150 0.000 1.153 121 P CA 0.869 63.893 63.100 -0.127 0.000 0.848 121 P CB 0.148 31.812 31.700 -0.061 0.000 0.787 122 S N -0.382 115.173 115.700 -0.241 0.000 2.546 122 S HA 0.008 4.478 4.470 -0.000 0.000 0.290 122 S C 1.132 175.658 174.600 -0.122 0.000 1.290 122 S CA -0.053 58.005 58.200 -0.236 0.000 1.069 122 S CB 0.291 63.172 63.200 -0.532 0.000 0.846 122 S HN -0.045 nan 8.310 nan 0.000 0.495 123 K N 3.108 123.468 120.400 -0.067 0.000 2.387 123 K HA 0.154 4.474 4.320 -0.000 0.000 0.197 123 K C 1.082 177.678 176.600 -0.006 0.000 1.127 123 K CA 1.107 57.366 56.287 -0.047 0.000 0.950 123 K CB -0.036 32.424 32.500 -0.066 0.000 1.017 123 K HN 0.839 nan 8.250 nan 0.000 0.519 124 D N 0.040 120.450 120.400 0.018 0.000 4.484 124 D HA -0.394 4.246 4.640 -0.000 0.000 0.247 124 D C 1.329 177.635 176.300 0.011 0.000 1.020 124 D CA 3.189 57.208 54.000 0.031 0.000 2.101 124 D CB -1.023 39.821 40.800 0.072 0.000 1.165 124 D HN 0.407 nan 8.370 nan 0.000 0.427 125 I N -2.946 117.627 120.570 0.004 0.000 4.869 125 I HA -0.456 3.714 4.170 -0.000 0.000 0.040 125 I C 1.208 177.331 176.117 0.011 0.000 0.634 125 I CA 2.590 63.892 61.300 0.003 0.000 0.364 125 I CB -2.239 35.752 38.000 -0.014 0.000 0.410 125 I HN 0.154 nan 8.210 nan 0.000 0.151 126 V N 1.578 121.496 119.914 0.007 0.000 3.484 126 V HA 0.062 4.182 4.120 -0.000 0.000 0.304 126 V C 1.228 177.331 176.094 0.014 0.000 1.116 126 V CA 0.664 62.969 62.300 0.009 0.000 1.187 126 V CB 0.339 32.166 31.823 0.007 0.000 1.062 126 V HN 0.837 nan 8.190 nan 0.000 0.489 127 E N -1.260 118.948 120.200 0.015 0.000 2.553 127 E HA -0.233 4.117 4.350 -0.000 0.000 0.264 127 E C 0.617 177.223 176.600 0.010 0.000 1.068 127 E CA 0.595 57.008 56.400 0.022 0.000 0.774 127 E CB -1.068 28.653 29.700 0.034 0.000 1.349 127 E HN 0.677 nan 8.360 nan 0.000 0.404 128 L N 1.354 122.570 121.223 -0.012 0.000 2.081 128 L HA -0.072 4.268 4.340 -0.000 0.000 0.212 128 L C -1.265 175.532 176.870 -0.123 0.000 1.080 128 L CA 2.425 57.229 54.840 -0.059 0.000 0.754 128 L CB -0.841 41.184 42.059 -0.057 0.000 0.893 128 L HN 0.079 nan 8.230 nan 0.000 0.433 129 P HA -0.065 nan 4.420 nan 0.000 0.258 129 P C -0.236 177.175 177.300 0.185 0.000 1.563 129 P CA -0.038 63.061 63.100 -0.001 0.000 1.241 129 P CB -1.050 30.702 31.700 0.087 0.000 1.811 130 F N -0.376 119.590 119.950 0.026 0.000 3.082 130 F HA -0.275 4.252 4.527 -0.000 0.000 0.272 130 F C 1.034 176.849 175.800 0.025 0.000 0.936 130 F CA 1.071 59.087 58.000 0.026 0.000 0.920 130 F CB -1.228 37.788 39.000 0.027 0.000 0.901 130 F HN 0.369 nan 8.300 nan 0.000 0.695 131 R N -0.548 120.050 120.500 0.165 0.000 2.888 131 R HA 0.522 4.862 4.340 -0.000 0.000 0.264 131 R C 0.083 176.428 176.300 0.074 0.000 1.045 131 R CA -0.191 55.975 56.100 0.111 0.000 0.962 131 R CB 1.563 31.918 30.300 0.092 0.000 1.210 131 R HN 0.061 nan 8.270 nan 0.000 0.479 132 T N -1.569 113.023 114.554 0.063 0.000 2.779 132 T HA 0.057 4.407 4.350 -0.000 0.000 0.296 132 T C 1.627 176.351 174.700 0.040 0.000 0.938 132 T CA -0.585 61.546 62.100 0.050 0.000 1.119 132 T CB 0.086 68.983 68.868 0.048 0.000 0.891 132 T HN 0.566 nan 8.240 nan 0.000 0.526 133 C N 3.292 122.613 119.300 0.035 0.000 2.353 133 C HA -0.167 4.293 4.460 -0.000 0.000 0.272 133 C C 1.106 176.111 174.990 0.025 0.000 1.165 133 C CA 1.004 60.039 59.018 0.028 0.000 1.786 133 C CB -1.268 26.488 27.740 0.027 0.000 2.071 133 C HN 0.907 nan 8.230 nan 0.000 0.451 134 D N 0.155 120.571 120.400 0.027 0.000 2.467 134 D HA 0.554 5.194 4.640 -0.000 0.000 0.220 134 D C 0.605 176.919 176.300 0.024 0.000 1.103 134 D CA -0.086 53.927 54.000 0.021 0.000 0.886 134 D CB 0.239 41.050 40.800 0.019 0.000 1.025 134 D HN 0.277 nan 8.370 nan 0.000 0.514 135 L N 0.933 122.170 121.223 0.022 0.000 6.079 135 L HA -0.348 3.992 4.340 -0.000 0.000 0.053 135 L C 0.770 177.658 176.870 0.030 0.000 2.483 135 L CA 1.226 56.081 54.840 0.024 0.000 1.581 135 L CB -0.730 41.341 42.059 0.019 0.000 2.843 135 L HN 0.407 nan 8.230 nan 0.000 1.020 136 D N -0.382 120.035 120.400 0.029 0.000 2.615 136 D HA 0.154 4.794 4.640 -0.000 0.000 0.236 136 D C 0.538 176.857 176.300 0.033 0.000 1.233 136 D CA 0.675 54.695 54.000 0.033 0.000 0.829 136 D CB 0.016 40.835 40.800 0.031 0.000 1.024 136 D HN 0.574 nan 8.370 nan 0.000 0.490 137 D N -2.604 117.815 120.400 0.032 0.000 2.455 137 D HA 0.007 4.647 4.640 -0.000 0.000 0.228 137 D C 1.644 177.966 176.300 0.038 0.000 1.070 137 D CA 0.024 54.043 54.000 0.031 0.000 0.881 137 D CB 0.001 40.816 40.800 0.025 0.000 1.087 137 D HN -0.107 nan 8.370 nan 0.000 0.498 138 S N 0.659 116.384 115.700 0.042 0.000 2.461 138 S HA -0.370 4.099 4.470 -0.000 0.000 0.266 138 S C 2.087 176.722 174.600 0.059 0.000 1.138 138 S CA 2.380 60.612 58.200 0.052 0.000 1.146 138 S CB -1.010 62.220 63.200 0.051 0.000 1.042 138 S HN 0.614 nan 8.310 nan 0.000 0.448 139 S N 2.655 118.387 115.700 0.053 0.000 2.359 139 S HA -0.150 4.320 4.470 -0.000 0.000 0.222 139 S C 2.091 176.725 174.600 0.057 0.000 1.038 139 S CA 1.295 59.528 58.200 0.055 0.000 1.051 139 S CB -1.007 62.224 63.200 0.051 0.000 0.944 139 S HN 0.678 nan 8.310 nan 0.000 0.433 140 A N 2.190 125.040 122.820 0.049 0.000 1.897 140 A HA 0.002 4.322 4.320 -0.000 0.000 0.215 140 A C 2.601 180.211 177.584 0.043 0.000 1.181 140 A CA 2.177 54.241 52.037 0.044 0.000 0.620 140 A CB -1.652 17.369 19.000 0.034 0.000 0.821 140 A HN 0.792 nan 8.150 nan 0.000 0.443 141 T N -2.008 112.572 114.554 0.044 0.000 2.904 141 T HA 0.114 4.464 4.350 -0.000 0.000 0.267 141 T C 1.935 176.674 174.700 0.064 0.000 1.059 141 T CA 1.376 63.501 62.100 0.041 0.000 1.137 141 T CB -0.557 68.330 68.868 0.031 0.000 0.879 141 T HN 0.540 nan 8.240 nan 0.000 0.467 142 A N 0.850 123.728 122.820 0.097 0.000 2.024 142 A HA -0.050 4.270 4.320 -0.000 0.000 0.220 142 A C 2.705 180.362 177.584 0.122 0.000 1.164 142 A CA 1.392 53.510 52.037 0.136 0.000 0.643 142 A CB -1.649 17.425 19.000 0.123 0.000 0.806 142 A HN 0.731 nan 8.150 nan 0.000 0.451 143 C N -1.032 118.328 119.300 0.101 0.000 2.349 143 C HA -0.187 4.273 4.460 -0.000 0.000 0.274 143 C C 2.684 177.743 174.990 0.115 0.000 1.178 143 C CA 1.423 60.514 59.018 0.120 0.000 1.769 143 C CB -1.560 26.239 27.740 0.099 0.000 2.047 143 C HN 0.530 nan 8.230 nan 0.000 0.448 144 V N 0.740 120.671 119.914 0.028 0.000 2.287 144 V HA -0.210 3.910 4.120 -0.000 0.000 0.248 144 V C 2.036 178.136 176.094 0.011 0.000 1.053 144 V CA 1.888 64.166 62.300 -0.036 0.000 1.027 144 V CB -0.783 31.008 31.823 -0.053 0.000 0.646 144 V HN 0.516 nan 8.190 nan 0.000 0.447 145 R N 0.466 121.005 120.500 0.065 0.000 2.391 145 R HA 0.102 4.442 4.340 -0.000 0.000 0.225 145 R C 1.469 177.886 176.300 0.194 0.000 1.079 145 R CA 0.312 56.477 56.100 0.108 0.000 1.147 145 R CB -0.346 30.004 30.300 0.084 0.000 1.103 145 R HN 0.618 nan 8.270 nan 0.000 0.499 146 N N -0.605 118.191 118.700 0.161 0.000 2.575 146 N HA -0.093 4.647 4.740 -0.000 0.000 0.258 146 N C 1.453 177.072 175.510 0.181 0.000 1.019 146 N CA 0.264 53.415 53.050 0.169 0.000 0.909 146 N CB 0.207 38.786 38.487 0.154 0.000 1.728 146 N HN 0.254 nan 8.380 nan 0.000 0.604 147 H N 0.727 119.859 119.070 0.102 0.000 2.370 147 H HA 0.228 4.784 4.556 -0.000 0.000 0.304 147 H C 2.093 177.495 175.328 0.122 0.000 1.055 147 H CA 2.117 58.234 56.048 0.116 0.000 1.373 147 H CB -0.489 29.351 29.762 0.131 0.000 1.423 147 H HN 0.171 nan 8.280 nan 0.000 0.533 148 C N -0.106 118.996 119.300 -0.330 0.000 2.587 148 C HA 0.072 4.532 4.460 -0.000 0.000 0.282 148 C C 1.385 176.293 174.990 -0.136 0.000 1.277 148 C CA 0.846 59.661 59.018 -0.338 0.000 1.702 148 C CB -0.427 27.116 27.740 -0.327 0.000 2.113 148 C HN 0.733 nan 8.230 nan 0.000 0.490 149 Q N 0.101 119.843 119.800 -0.097 0.000 3.394 149 Q HA 0.391 4.731 4.340 -0.000 0.000 0.285 149 Q C -0.895 175.135 176.000 0.050 0.000 0.866 149 Q CA -0.185 55.550 55.803 -0.113 0.000 0.844 149 Q CB 0.812 29.396 28.738 -0.256 0.000 1.472 149 Q HN 0.494 nan 8.270 nan 0.000 0.401 150 A N 1.017 123.929 122.820 0.153 0.000 2.569 150 A HA 0.241 4.561 4.320 -0.000 0.000 0.288 150 A C 1.029 178.735 177.584 0.203 0.000 1.326 150 A CA 0.848 52.996 52.037 0.186 0.000 0.978 150 A CB -0.487 18.602 19.000 0.148 0.000 1.054 150 A HN 0.657 nan 8.150 nan 0.000 0.558 151 G N 1.143 109.994 108.800 0.084 0.000 3.530 151 G HA2 0.383 4.343 3.960 -0.000 0.000 0.269 151 G HA3 0.383 4.343 3.960 -0.000 0.000 0.269 151 G C 0.461 175.129 174.900 -0.387 0.000 1.314 151 G CA 0.137 45.168 45.100 -0.115 0.000 1.441 151 G HN 0.925 nan 8.290 nan 0.000 0.595 152 H N -0.755 118.296 119.070 -0.032 0.000 2.286 152 H HA 0.091 4.647 4.556 -0.000 0.000 0.163 152 H C 0.978 176.251 175.328 -0.093 0.000 1.015 152 H CA -0.157 55.850 56.048 -0.068 0.000 1.107 152 H CB 0.269 30.004 29.762 -0.045 0.000 1.050 152 H HN 0.359 nan 8.280 nan 0.000 0.360 153 D N 0.993 121.452 120.400 0.097 0.000 2.307 153 D HA 0.190 4.830 4.640 -0.000 0.000 0.234 153 D C 0.783 177.105 176.300 0.037 0.000 1.308 153 D CA 1.242 55.283 54.000 0.069 0.000 0.886 153 D CB 1.352 42.175 40.800 0.038 0.000 1.202 153 D HN 0.562 nan 8.370 nan 0.000 0.479 154 G N -1.355 107.484 108.800 0.065 0.000 2.609 154 G HA2 0.100 4.060 3.960 -0.000 0.000 0.082 154 G HA3 0.100 4.060 3.960 -0.000 0.000 0.082 154 G C 0.664 175.449 174.900 -0.193 0.000 1.075 154 G CA 0.113 45.209 45.100 -0.007 0.000 1.172 154 G HN 0.426 nan 8.290 nan 0.000 0.532 155 V N 1.700 121.482 119.914 -0.221 0.000 2.220 155 V HA -0.054 4.066 4.120 -0.000 0.000 0.242 155 V C 2.225 177.596 176.094 -1.206 0.000 1.041 155 V CA 2.471 64.387 62.300 -0.639 0.000 0.990 155 V CB -0.869 30.725 31.823 -0.381 0.000 0.634 155 V HN 0.778 nan 8.190 nan 0.000 0.452 156 I N -1.252 118.471 120.570 -1.412 0.000 3.555 156 I HA 0.391 4.561 4.170 -0.000 0.000 0.343 156 I C -0.359 175.203 176.117 -0.925 0.000 1.426 156 I CA -0.031 60.633 61.300 -1.058 0.000 1.157 156 I CB -0.432 37.234 38.000 -0.556 0.000 1.526 156 I HN 0.263 nan 8.210 nan 0.000 0.461 157 H N 2.360 121.329 119.070 -0.168 0.000 2.782 157 H HA 0.472 5.028 4.556 -0.000 0.000 0.347 157 H C -0.571 174.716 175.328 -0.068 0.000 1.038 157 H CA -1.414 54.603 56.048 -0.052 0.000 1.255 157 H CB 1.917 31.644 29.762 -0.058 0.000 1.623 157 H HN 0.394 nan 8.280 nan 0.000 0.525 158 L N 3.970 125.245 121.223 0.086 0.000 3.147 158 L HA -0.155 4.185 4.340 -0.000 0.000 0.550 158 L C -2.456 174.386 176.870 -0.047 0.000 1.001 158 L CA -0.216 54.635 54.840 0.019 0.000 1.283 158 L CB -0.123 41.951 42.059 0.024 0.000 1.248 158 L HN 0.544 nan 8.230 nan 0.000 0.613 159 P HA 0.248 nan 4.420 nan 0.000 0.219 159 P C 1.046 178.246 177.300 -0.167 0.000 1.847 159 P CA -0.329 62.707 63.100 -0.106 0.000 1.059 159 P CB -0.156 31.491 31.700 -0.088 0.000 1.900 160 I N 0.314 120.788 120.570 -0.160 0.000 2.265 160 I HA -0.116 4.054 4.170 -0.000 0.000 0.225 160 I C 2.069 177.905 176.117 -0.469 0.000 1.061 160 I CA 0.937 62.104 61.300 -0.222 0.000 1.357 160 I CB -1.083 36.859 38.000 -0.096 0.000 1.150 160 I HN -0.084 nan 8.210 nan 0.000 0.402 161 L N 0.400 121.466 121.223 -0.262 0.000 2.675 161 L HA 0.042 4.382 4.340 -0.000 0.000 0.238 161 L C 0.860 177.701 176.870 -0.049 0.000 1.155 161 L CA 0.312 55.067 54.840 -0.141 0.000 0.881 161 L CB -0.236 41.875 42.059 0.087 0.000 1.008 161 L HN 0.283 nan 8.230 nan 0.000 0.443 162 S N -0.360 115.157 115.700 -0.305 0.000 2.399 162 S HA 0.591 5.061 4.470 -0.000 0.000 0.215 162 S C 0.397 174.782 174.600 -0.358 0.000 1.456 162 S CA 0.121 58.210 58.200 -0.186 0.000 1.199 162 S CB 0.510 63.728 63.200 0.030 0.000 1.063 162 S HN 0.543 nan 8.310 nan 0.000 0.476 163 G N 4.273 112.687 108.800 -0.642 0.000 2.261 163 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.228 163 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.228 163 G C -0.302 174.348 174.900 -0.416 0.000 2.090 163 G CA 0.065 44.970 45.100 -0.326 0.000 1.588 163 G HN 0.750 nan 8.290 nan 0.000 0.520 164 D N 1.258 121.411 120.400 -0.411 0.000 3.168 164 D HA 0.532 5.172 4.640 -0.000 0.000 0.255 164 D C 1.295 177.442 176.300 -0.254 0.000 1.314 164 D CA -0.515 53.350 54.000 -0.225 0.000 0.900 164 D CB -0.457 40.286 40.800 -0.095 0.000 1.072 164 D HN 0.309 nan 8.370 nan 0.000 0.487 165 F N 0.877 120.852 119.950 0.042 0.000 2.222 165 F HA -0.341 4.186 4.527 -0.000 0.000 0.281 165 F C 1.390 177.224 175.800 0.056 0.000 1.130 165 F CA 1.367 59.394 58.000 0.045 0.000 1.368 165 F CB -0.386 38.635 39.000 0.035 0.000 0.890 165 F HN 0.118 nan 8.300 nan 0.000 0.524 166 K N 0.370 120.863 120.400 0.156 0.000 2.535 166 K HA 0.329 4.649 4.320 -0.000 0.000 0.253 166 K C -0.075 176.579 176.600 0.092 0.000 0.953 166 K CA -0.400 55.961 56.287 0.123 0.000 0.863 166 K CB 1.677 34.239 32.500 0.102 0.000 1.111 166 K HN 0.026 nan 8.250 nan 0.000 0.431 167 L N 3.536 124.808 121.223 0.083 0.000 2.610 167 L HA 0.035 4.375 4.340 -0.000 0.000 0.232 167 L C -1.145 175.776 176.870 0.085 0.000 1.149 167 L CA 0.235 55.119 54.840 0.073 0.000 0.872 167 L CB -0.629 41.457 42.059 0.045 0.000 0.992 167 L HN 0.410 nan 8.230 nan 0.000 0.447 168 P HA -0.118 nan 4.420 nan 0.000 0.218 168 P C 0.625 177.966 177.300 0.069 0.000 1.146 168 P CA 1.382 64.536 63.100 0.090 0.000 0.813 168 P CB 0.131 31.891 31.700 0.100 0.000 0.778 169 N N -2.155 116.584 118.700 0.065 0.000 2.382 169 N HA 0.049 4.789 4.740 -0.000 0.000 0.200 169 N C 0.112 175.663 175.510 0.068 0.000 1.122 169 N CA 0.232 53.317 53.050 0.057 0.000 0.870 169 N CB 0.214 38.722 38.487 0.035 0.000 1.176 169 N HN 0.141 nan 8.380 nan 0.000 0.474 170 E N -0.039 120.212 120.200 0.085 0.000 2.175 170 E HA 0.132 4.482 4.350 -0.000 0.000 0.278 170 E C -0.043 176.646 176.600 0.149 0.000 0.969 170 E CA -0.424 56.037 56.400 0.102 0.000 0.796 170 E CB 1.383 31.139 29.700 0.093 0.000 1.104 170 E HN 0.168 nan 8.360 nan 0.000 0.395 171 H N 3.070 122.159 119.070 0.031 0.000 2.304 171 H HA -0.148 4.408 4.556 -0.000 0.000 0.287 171 H C -1.272 174.072 175.328 0.028 0.000 1.112 171 H CA 1.761 57.826 56.048 0.029 0.000 1.200 171 H CB -0.895 28.883 29.762 0.026 0.000 1.349 171 H HN 0.510 nan 8.280 nan 0.000 0.477 172 P HA 0.073 nan 4.420 nan 0.000 0.306 172 P C -0.295 176.996 177.300 -0.015 0.000 1.301 172 P CA 0.347 63.444 63.100 -0.007 0.000 0.744 172 P CB 0.473 32.191 31.700 0.030 0.000 1.400 173 T N -3.769 110.800 114.554 0.024 0.000 2.912 173 T HA 0.543 4.893 4.350 -0.000 0.000 0.288 173 T C -0.363 174.312 174.700 -0.042 0.000 1.030 173 T CA -0.958 61.149 62.100 0.011 0.000 1.020 173 T CB 1.239 70.192 68.868 0.142 0.000 1.056 173 T HN 0.175 nan 8.240 nan 0.000 0.480 174 K N 2.535 122.839 120.400 -0.160 0.000 2.316 174 K HA 0.435 4.755 4.320 -0.000 0.000 0.267 174 K C -2.810 173.655 176.600 -0.225 0.000 1.025 174 K CA -2.052 54.106 56.287 -0.214 0.000 0.896 174 K CB 1.393 33.610 32.500 -0.472 0.000 1.124 174 K HN 0.380 nan 8.250 nan 0.000 0.451 175 P HA 0.071 nan 4.420 nan 0.000 0.275 175 P C -0.826 176.359 177.300 -0.191 0.000 1.227 175 P CA -0.589 62.412 63.100 -0.165 0.000 0.781 175 P CB 0.601 32.277 31.700 -0.041 0.000 0.906 176 L N 3.341 124.389 121.223 -0.291 0.000 2.268 176 L HA 0.184 4.524 4.340 -0.000 0.000 0.289 176 L C 0.279 176.860 176.870 -0.482 0.000 1.064 176 L CA -0.136 54.553 54.840 -0.250 0.000 0.824 176 L CB -0.401 41.561 42.059 -0.162 0.000 1.202 176 L HN 0.281 nan 8.230 nan 0.000 0.433 177 D N 3.052 123.201 120.400 -0.418 0.000 2.376 177 D HA 0.128 4.768 4.640 -0.000 0.000 0.278 177 D C -1.040 175.114 176.300 -0.242 0.000 1.384 177 D CA 0.400 54.188 54.000 -0.354 0.000 1.033 177 D CB 0.113 40.833 40.800 -0.133 0.000 1.102 177 D HN 0.544 nan 8.370 nan 0.000 0.530 178 D N 0.430 120.679 120.400 -0.251 0.000 2.936 178 D HA 0.178 4.818 4.640 -0.000 0.000 0.238 178 D C 1.021 177.264 176.300 -0.096 0.000 1.248 178 D CA -0.867 53.044 54.000 -0.148 0.000 0.903 178 D CB 1.277 41.992 40.800 -0.141 0.000 1.544 178 D HN 0.127 nan 8.370 nan 0.000 0.543 179 T N -1.478 113.052 114.554 -0.040 0.000 2.635 179 T HA -0.282 4.068 4.350 -0.000 0.000 0.267 179 T C 1.047 175.751 174.700 0.008 0.000 1.040 179 T CA 1.057 63.151 62.100 -0.009 0.000 1.156 179 T CB -0.725 68.146 68.868 0.004 0.000 0.863 179 T HN 0.658 nan 8.240 nan 0.000 0.430 180 H N 4.771 123.801 119.070 -0.067 0.000 3.094 180 H HA 0.047 4.603 4.556 -0.000 0.000 0.320 180 H C -2.346 172.956 175.328 -0.044 0.000 1.000 180 H CA -1.522 54.488 56.048 -0.062 0.000 1.413 180 H CB 0.461 30.163 29.762 -0.100 0.000 1.405 180 H HN 0.131 nan 8.280 nan 0.000 0.586 181 P HA -0.086 nan 4.420 nan 0.000 0.250 181 P C -0.272 177.107 177.300 0.131 0.000 1.161 181 P CA 0.765 63.812 63.100 -0.088 0.000 0.863 181 P CB -0.518 31.107 31.700 -0.125 0.000 0.827 182 H N 0.700 119.790 119.070 0.034 0.000 2.731 182 H HA -0.174 4.382 4.556 -0.000 0.000 0.305 182 H C 0.529 175.949 175.328 0.153 0.000 1.132 182 H CA 1.036 57.141 56.048 0.095 0.000 1.148 182 H CB -1.128 28.718 29.762 0.140 0.000 1.379 182 H HN 0.623 nan 8.280 nan 0.000 0.398 183 D N 0.640 121.100 120.400 0.101 0.000 2.490 183 D HA -0.023 4.617 4.640 -0.000 0.000 0.255 183 D C 0.037 176.310 176.300 -0.045 0.000 1.248 183 D CA -0.116 53.885 54.000 0.002 0.000 0.887 183 D CB 0.005 40.726 40.800 -0.131 0.000 0.978 183 D HN 0.127 nan 8.370 nan 0.000 0.491 184 K N 1.037 121.398 120.400 -0.066 0.000 1.948 184 K HA 0.037 4.357 4.320 -0.000 0.000 0.231 184 K C 0.045 176.565 176.600 -0.133 0.000 1.136 184 K CA -0.023 56.143 56.287 -0.202 0.000 1.185 184 K CB 0.034 32.279 32.500 -0.425 0.000 1.090 184 K HN 0.219 nan 8.250 nan 0.000 0.302 185 V N 1.020 120.866 119.914 -0.113 0.000 2.299 185 V HA 0.235 4.355 4.120 -0.000 0.000 0.255 185 V C 0.025 176.022 176.094 -0.161 0.000 1.100 185 V CA -0.897 61.348 62.300 -0.091 0.000 0.938 185 V CB 0.024 31.830 31.823 -0.028 0.000 1.139 185 V HN 0.337 nan 8.190 nan 0.000 0.490 186 L N 5.177 126.217 121.223 -0.306 0.000 2.451 186 L HA 0.213 4.553 4.340 -0.000 0.000 0.272 186 L C 1.206 177.928 176.870 -0.247 0.000 1.258 186 L CA 0.890 55.507 54.840 -0.371 0.000 1.132 186 L CB -0.489 41.154 42.059 -0.694 0.000 1.361 186 L HN 0.771 nan 8.230 nan 0.000 0.438 187 T N 2.842 117.241 114.554 -0.257 0.000 2.822 187 T HA 0.021 4.371 4.350 -0.000 0.000 0.288 187 T C 0.952 175.556 174.700 -0.161 0.000 0.991 187 T CA -0.101 61.874 62.100 -0.207 0.000 1.176 187 T CB -0.096 68.581 68.868 -0.318 0.000 0.951 187 T HN 0.404 nan 8.240 nan 0.000 0.526 188 R N 1.097 121.560 120.500 -0.062 0.000 2.827 188 R HA 0.160 4.500 4.340 -0.000 0.000 0.269 188 R C 0.929 177.210 176.300 -0.031 0.000 1.048 188 R CA -0.567 55.508 56.100 -0.041 0.000 1.173 188 R CB 0.214 30.499 30.300 -0.026 0.000 1.070 188 R HN 0.773 nan 8.270 nan 0.000 0.498 189 C N 3.259 122.554 119.300 -0.009 0.000 2.657 189 C HA 0.092 4.552 4.460 -0.000 0.000 0.420 189 C C -0.987 174.040 174.990 0.061 0.000 1.323 189 C CA -1.601 57.439 59.018 0.038 0.000 1.894 189 C CB 0.123 27.910 27.740 0.078 0.000 2.681 189 C HN 0.625 nan 8.230 nan 0.000 0.613 190 P HA -0.141 nan 4.420 nan 0.000 0.216 190 P C 1.342 178.689 177.300 0.078 0.000 1.153 190 P CA 1.839 64.983 63.100 0.072 0.000 0.858 190 P CB -0.042 31.704 31.700 0.076 0.000 0.789 191 K N -1.000 119.453 120.400 0.089 0.000 2.211 191 K HA -0.018 4.302 4.320 -0.000 0.000 0.203 191 K C 1.844 178.518 176.600 0.123 0.000 1.050 191 K CA 1.220 57.563 56.287 0.093 0.000 0.945 191 K CB -1.550 30.997 32.500 0.079 0.000 0.732 191 K HN 0.198 nan 8.250 nan 0.000 0.451 192 T N -0.037 114.626 114.554 0.181 0.000 2.946 192 T HA -0.111 4.239 4.350 -0.000 0.000 0.271 192 T C 1.516 176.297 174.700 0.135 0.000 1.104 192 T CA 1.280 63.511 62.100 0.219 0.000 1.114 192 T CB -0.288 68.662 68.868 0.137 0.000 0.867 192 T HN 0.509 nan 8.240 nan 0.000 0.513 193 G N 0.753 109.612 108.800 0.098 0.000 2.855 193 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.231 193 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.231 193 G C 0.074 175.019 174.900 0.075 0.000 1.242 193 G CA 0.386 45.534 45.100 0.079 0.000 0.789 193 G HN 0.570 nan 8.290 nan 0.000 0.517 194 L N 1.238 122.512 121.223 0.085 0.000 2.277 194 L HA 0.755 5.095 4.340 -0.000 0.000 0.284 194 L C -0.452 176.457 176.870 0.065 0.000 1.028 194 L CA -0.723 54.167 54.840 0.085 0.000 0.835 194 L CB 1.265 43.393 42.059 0.115 0.000 1.215 194 L HN 0.161 nan 8.230 nan 0.000 0.425 195 L N 6.489 127.745 121.223 0.055 0.000 2.288 195 L HA 0.408 4.748 4.340 -0.000 0.000 0.283 195 L C -0.189 176.700 176.870 0.032 0.000 1.072 195 L CA 0.441 55.304 54.840 0.038 0.000 0.862 195 L CB 0.413 42.495 42.059 0.039 0.000 1.245 195 L HN 0.489 nan 8.230 nan 0.000 0.432 196 L N 2.176 123.412 121.223 0.022 0.000 2.400 196 L HA 0.621 4.961 4.340 -0.000 0.000 0.264 196 L C -0.115 176.769 176.870 0.023 0.000 1.061 196 L CA -0.914 53.935 54.840 0.015 0.000 0.799 196 L CB 1.772 43.829 42.059 -0.004 0.000 1.240 196 L HN 0.087 nan 8.230 nan 0.000 0.461 197 V N -0.066 119.864 119.914 0.027 0.000 2.495 197 V HA 0.315 4.435 4.120 -0.000 0.000 0.298 197 V C -1.081 175.055 176.094 0.070 0.000 1.031 197 V CA -0.426 61.888 62.300 0.022 0.000 0.871 197 V CB 1.542 33.367 31.823 0.003 0.000 0.988 197 V HN 0.872 nan 8.190 nan 0.000 0.432 198 H N 2.469 121.535 119.070 -0.007 0.000 2.786 198 H HA 0.442 4.998 4.556 -0.000 0.000 0.284 198 H C -0.322 175.037 175.328 0.053 0.000 1.104 198 H CA -0.744 55.311 56.048 0.010 0.000 1.339 198 H CB 0.713 30.468 29.762 -0.012 0.000 1.427 198 H HN 0.532 nan 8.280 nan 0.000 0.497 199 D N 4.662 125.102 120.400 0.066 0.000 2.368 199 D HA -0.058 4.582 4.640 -0.000 0.000 0.268 199 D C 0.087 176.525 176.300 0.231 0.000 1.298 199 D CA 0.225 54.318 54.000 0.155 0.000 0.938 199 D CB 0.667 41.704 40.800 0.395 0.000 1.101 199 D HN 0.779 nan 8.370 nan 0.000 0.509 200 T N 1.907 116.542 114.554 0.134 0.000 3.462 200 T HA 0.041 4.391 4.350 -0.000 0.000 0.257 200 T C 1.425 176.303 174.700 0.297 0.000 1.015 200 T CA -0.292 61.944 62.100 0.228 0.000 1.135 200 T CB -0.409 68.631 68.868 0.286 0.000 1.061 200 T HN 0.425 nan 8.240 nan 0.000 0.772 201 H N 1.901 120.979 119.070 0.012 0.000 2.472 201 H HA -0.025 4.531 4.556 -0.000 0.000 0.296 201 H C 1.084 176.406 175.328 -0.010 0.000 1.120 201 H CA 0.744 56.707 56.048 -0.142 0.000 1.250 201 H CB 0.220 29.787 29.762 -0.326 0.000 1.366 201 H HN 0.783 nan 8.280 nan 0.000 0.524 202 A N 0.672 123.630 122.820 0.230 0.000 2.476 202 A HA 0.230 4.550 4.320 -0.000 0.000 0.280 202 A C -1.448 176.405 177.584 0.449 0.000 1.081 202 A CA -0.618 51.574 52.037 0.259 0.000 0.753 202 A CB 0.635 19.726 19.000 0.151 0.000 1.248 202 A HN 0.319 nan 8.150 nan 0.000 0.424 203 H N 2.418 121.681 119.070 0.323 0.000 2.746 203 H HA 0.714 5.270 4.556 -0.000 0.000 0.269 203 H C 0.362 175.746 175.328 0.093 0.000 1.248 203 H CA 0.572 56.796 56.048 0.293 0.000 1.258 203 H CB 0.609 30.649 29.762 0.462 0.000 1.441 203 H HN 0.880 nan 8.280 nan 0.000 0.508 204 A N 2.696 125.437 122.820 -0.131 0.000 2.134 204 A HA 0.081 4.401 4.320 -0.000 0.000 0.169 204 A C 0.953 178.474 177.584 -0.104 0.000 1.465 204 A CA 0.325 52.110 52.037 -0.420 0.000 1.855 204 A CB -0.458 18.047 19.000 -0.826 0.000 1.812 204 A HN 0.608 nan 8.150 nan 0.000 0.866 205 T N -2.133 112.498 114.554 0.127 0.000 2.914 205 T HA 0.610 4.960 4.350 -0.000 0.000 0.313 205 T C 1.349 176.166 174.700 0.194 0.000 1.137 205 T CA 0.732 62.956 62.100 0.208 0.000 0.946 205 T CB 0.720 69.761 68.868 0.288 0.000 1.558 205 T HN 1.330 nan 8.240 nan 0.000 0.565 206 A N -0.059 122.843 122.820 0.136 0.000 2.119 206 A HA 0.233 4.553 4.320 -0.000 0.000 0.216 206 A C 2.439 180.076 177.584 0.087 0.000 1.152 206 A CA 1.546 53.641 52.037 0.096 0.000 0.708 206 A CB -1.519 17.516 19.000 0.059 0.000 0.805 206 A HN 1.760 nan 8.150 nan 0.000 0.460 207 V N -2.767 117.204 119.914 0.095 0.000 1.061 207 V HA -0.448 3.672 4.120 -0.000 0.000 0.116 207 V C 1.941 178.046 176.094 0.018 0.000 1.963 207 V CA 2.813 65.140 62.300 0.045 0.000 3.070 207 V CB -2.155 29.685 31.823 0.028 0.000 0.949 207 V HN 0.599 nan 8.190 nan 0.000 0.751 208 V N 1.255 121.170 119.914 0.001 0.000 2.469 208 V HA -0.122 3.998 4.120 -0.000 0.000 0.251 208 V C 3.024 179.117 176.094 -0.002 0.000 1.064 208 V CA 3.296 65.581 62.300 -0.025 0.000 1.066 208 V CB -0.901 30.884 31.823 -0.063 0.000 0.667 208 V HN 1.201 nan 8.190 nan 0.000 0.461 209 A N -0.233 122.603 122.820 0.027 0.000 1.917 209 A HA -0.266 4.054 4.320 -0.000 0.000 0.219 209 A C 2.371 180.012 177.584 0.095 0.000 1.182 209 A CA 2.974 55.046 52.037 0.059 0.000 0.633 209 A CB -1.145 17.929 19.000 0.124 0.000 0.819 209 A HN 0.635 nan 8.150 nan 0.000 0.448 210 T N -0.006 114.625 114.554 0.129 0.000 2.732 210 T HA 0.104 4.454 4.350 -0.000 0.000 0.261 210 T C 2.240 177.026 174.700 0.143 0.000 1.040 210 T CA 1.497 63.703 62.100 0.175 0.000 1.145 210 T CB -0.823 68.160 68.868 0.192 0.000 0.866 210 T HN 0.641 nan 8.240 nan 0.000 0.427 211 A N 2.069 124.936 122.820 0.078 0.000 1.903 211 A HA -0.035 4.285 4.320 -0.000 0.000 0.219 211 A C 2.676 180.274 177.584 0.025 0.000 1.191 211 A CA 2.405 54.464 52.037 0.036 0.000 0.638 211 A CB -1.373 17.625 19.000 -0.003 0.000 0.823 211 A HN 0.604 nan 8.150 nan 0.000 0.451 212 A N -0.616 122.207 122.820 0.005 0.000 1.841 212 A HA -0.061 4.259 4.320 -0.000 0.000 0.214 212 A C 2.481 180.069 177.584 0.007 0.000 1.195 212 A CA 2.747 54.780 52.037 -0.007 0.000 0.611 212 A CB -1.601 17.377 19.000 -0.037 0.000 0.835 212 A HN 0.911 nan 8.150 nan 0.000 0.443 213 T N -1.499 113.027 114.554 -0.046 0.000 2.778 213 T HA -0.264 4.086 4.350 -0.000 0.000 0.269 213 T C 1.921 176.700 174.700 0.133 0.000 1.050 213 T CA 1.559 63.643 62.100 -0.025 0.000 1.137 213 T CB -0.538 68.111 68.868 -0.366 0.000 0.860 213 T HN 0.506 nan 8.240 nan 0.000 0.468 214 R N 1.670 122.285 120.500 0.192 0.000 2.139 214 R HA -0.091 4.249 4.340 -0.000 0.000 0.243 214 R C 2.542 178.895 176.300 0.087 0.000 1.145 214 R CA 1.578 57.792 56.100 0.190 0.000 0.976 214 R CB -0.857 29.487 30.300 0.074 0.000 0.866 214 R HN 0.547 nan 8.270 nan 0.000 0.449 215 A N 1.245 124.114 122.820 0.081 0.000 2.121 215 A HA -0.126 4.194 4.320 -0.000 0.000 0.218 215 A C 1.966 179.667 177.584 0.195 0.000 1.154 215 A CA 1.210 53.303 52.037 0.093 0.000 0.679 215 A CB -0.546 18.517 19.000 0.105 0.000 0.795 215 A HN 0.574 nan 8.150 nan 0.000 0.458 216 I N -2.167 118.519 120.570 0.193 0.000 2.614 216 I HA -0.132 4.038 4.170 -0.000 0.000 0.258 216 I C 1.895 178.089 176.117 0.128 0.000 1.189 216 I CA 1.258 62.660 61.300 0.170 0.000 1.462 216 I CB -0.525 37.428 38.000 -0.078 0.000 1.092 216 I HN 0.227 nan 8.210 nan 0.000 0.442 217 L N 0.162 121.446 121.223 0.101 0.000 1.989 217 L HA -0.244 4.096 4.340 -0.000 0.000 0.211 217 L C 2.505 179.414 176.870 0.065 0.000 1.071 217 L CA 2.181 57.066 54.840 0.075 0.000 0.749 217 L CB -0.285 41.806 42.059 0.054 0.000 0.890 217 L HN 0.243 nan 8.230 nan 0.000 0.431 218 M N -0.962 118.664 119.600 0.043 0.000 2.082 218 M HA -0.247 4.233 4.480 -0.000 0.000 0.258 218 M C 2.157 178.473 176.300 0.027 0.000 1.069 218 M CA 1.717 57.020 55.300 0.005 0.000 1.102 218 M CB -1.218 31.352 32.600 -0.050 0.000 1.336 218 M HN 0.286 nan 8.290 nan 0.000 0.404 219 H N 0.706 119.791 119.070 0.025 0.000 2.296 219 H HA -0.212 4.344 4.556 -0.000 0.000 0.291 219 H C 1.755 177.104 175.328 0.035 0.000 1.074 219 H CA 2.240 58.304 56.048 0.027 0.000 1.176 219 H CB -0.870 28.892 29.762 -0.000 0.000 1.357 219 H HN 0.387 nan 8.280 nan 0.000 0.520 220 D N 0.635 121.129 120.400 0.156 0.000 2.203 220 D HA -0.144 4.496 4.640 -0.000 0.000 0.199 220 D C 2.523 178.873 176.300 0.084 0.000 0.997 220 D CA 0.651 54.703 54.000 0.088 0.000 0.863 220 D CB -0.422 40.405 40.800 0.045 0.000 0.928 220 D HN 0.316 nan 8.370 nan 0.000 0.458 221 L N -0.092 121.179 121.223 0.080 0.000 2.023 221 L HA -0.073 4.267 4.340 -0.000 0.000 0.205 221 L C 2.374 179.298 176.870 0.089 0.000 1.073 221 L CA 0.761 55.639 54.840 0.064 0.000 0.745 221 L CB -0.175 41.907 42.059 0.038 0.000 0.900 221 L HN 0.000 nan 8.230 nan 0.000 0.435 222 L N -1.716 119.581 121.223 0.124 0.000 2.509 222 L HA -0.003 4.337 4.340 -0.000 0.000 0.222 222 L C 2.187 179.294 176.870 0.395 0.000 1.123 222 L CA 0.220 55.188 54.840 0.213 0.000 0.856 222 L CB -0.625 41.543 42.059 0.181 0.000 0.985 222 L HN 0.227 nan 8.230 nan 0.000 0.456 223 T N -1.272 113.447 114.554 0.275 0.000 2.706 223 T HA -0.105 4.245 4.350 -0.000 0.000 0.255 223 T C 1.424 176.246 174.700 0.202 0.000 1.048 223 T CA 1.234 63.498 62.100 0.274 0.000 1.153 223 T CB 0.016 68.983 68.868 0.165 0.000 0.865 223 T HN 0.108 nan 8.240 nan 0.000 0.414 224 S N -0.103 115.671 115.700 0.124 0.000 2.438 224 S HA 0.573 5.043 4.470 -0.000 0.000 0.227 224 S C 1.138 175.771 174.600 0.057 0.000 1.265 224 S CA 0.441 58.687 58.200 0.077 0.000 1.265 224 S CB -1.152 62.083 63.200 0.058 0.000 0.987 224 S HN 0.597 nan 8.310 nan 0.000 0.502 225 A N 1.589 124.447 122.820 0.062 0.000 1.692 225 A HA -0.235 4.085 4.320 -0.000 0.000 0.227 225 A C 0.524 178.129 177.584 0.035 0.000 0.391 225 A CA 1.678 53.739 52.037 0.040 0.000 1.099 225 A CB -1.571 17.441 19.000 0.019 0.000 1.456 225 A HN 0.622 nan 8.150 nan 0.000 0.714 226 N N -1.490 117.231 118.700 0.034 0.000 2.308 226 N HA 0.523 5.263 4.740 -0.000 0.000 0.283 226 N C -0.661 174.870 175.510 0.035 0.000 1.105 226 N CA 0.235 53.303 53.050 0.031 0.000 0.840 226 N CB 1.942 40.442 38.487 0.023 0.000 1.633 226 N HN 1.073 nan 8.380 nan 0.000 0.476 227 A N 1.776 124.619 122.820 0.038 0.000 2.541 227 A HA 0.030 4.350 4.320 -0.000 0.000 0.293 227 A C 0.019 177.627 177.584 0.041 0.000 1.307 227 A CA 0.214 52.276 52.037 0.042 0.000 0.978 227 A CB -0.680 18.349 19.000 0.049 0.000 1.111 227 A HN 0.540 nan 8.150 nan 0.000 0.535 228 D N 3.012 123.433 120.400 0.035 0.000 2.342 228 D HA 0.270 4.910 4.640 -0.000 0.000 0.260 228 D C 0.774 177.099 176.300 0.041 0.000 1.278 228 D CA 0.961 54.981 54.000 0.033 0.000 0.910 228 D CB 0.055 40.871 40.800 0.027 0.000 1.079 228 D HN 0.672 nan 8.370 nan 0.000 0.496 229 D N 2.471 122.899 120.400 0.045 0.000 4.400 229 D HA -0.364 4.276 4.640 -0.000 0.000 0.247 229 D C 1.482 177.829 176.300 0.079 0.000 1.182 229 D CA 2.602 56.634 54.000 0.055 0.000 2.203 229 D CB -1.237 39.590 40.800 0.044 0.000 1.203 229 D HN 0.658 nan 8.370 nan 0.000 0.438 230 G N -0.389 108.459 108.800 0.081 0.000 2.879 230 G HA2 -0.550 3.410 3.960 -0.000 0.000 0.353 230 G HA3 -0.550 3.410 3.960 -0.000 0.000 0.353 230 G C 0.874 175.859 174.900 0.141 0.000 1.182 230 G CA 1.754 46.920 45.100 0.110 0.000 0.957 230 G HN 0.624 nan 8.290 nan 0.000 0.587 231 H N 0.999 120.120 119.070 0.086 0.000 2.426 231 H HA -0.084 4.472 4.556 -0.000 0.000 0.298 231 H C 2.638 178.012 175.328 0.077 0.000 1.107 231 H CA 2.369 58.473 56.048 0.092 0.000 1.298 231 H CB -0.094 29.709 29.762 0.069 0.000 1.377 231 H HN 0.505 nan 8.280 nan 0.000 0.519 232 Q N 0.233 120.088 119.800 0.091 0.000 2.173 232 Q HA -0.192 4.148 4.340 -0.000 0.000 0.208 232 Q C 2.153 178.148 176.000 -0.008 0.000 0.989 232 Q CA 1.887 57.717 55.803 0.045 0.000 0.872 232 Q CB -0.282 28.489 28.738 0.054 0.000 0.909 232 Q HN 0.589 nan 8.270 nan 0.000 0.420 233 A N 0.390 123.205 122.820 -0.009 0.000 1.887 233 A HA -0.000 4.320 4.320 -0.000 0.000 0.212 233 A C 2.131 179.677 177.584 -0.063 0.000 1.198 233 A CA 0.650 52.672 52.037 -0.023 0.000 0.628 233 A CB -0.306 18.710 19.000 0.026 0.000 0.847 233 A HN 0.361 nan 8.150 nan 0.000 0.449 234 R N 0.845 121.321 120.500 -0.041 0.000 2.139 234 R HA -0.151 4.189 4.340 -0.000 0.000 0.243 234 R C 2.524 178.683 176.300 -0.235 0.000 1.145 234 R CA 1.655 57.747 56.100 -0.013 0.000 0.976 234 R CB -0.407 29.987 30.300 0.157 0.000 0.866 234 R HN 0.737 nan 8.270 nan 0.000 0.449 235 S N 0.767 116.156 115.700 -0.517 0.000 2.343 235 S HA -0.156 4.314 4.470 -0.000 0.000 0.219 235 S C 2.268 176.789 174.600 -0.131 0.000 1.033 235 S CA 0.995 58.968 58.200 -0.379 0.000 1.014 235 S CB -0.514 62.564 63.200 -0.204 0.000 0.915 235 S HN 0.372 nan 8.310 nan 0.000 0.435 236 A N 1.260 124.011 122.820 -0.115 0.000 1.858 236 A HA -0.086 4.234 4.320 -0.000 0.000 0.216 236 A C 2.584 180.072 177.584 -0.160 0.000 1.190 236 A CA 1.604 53.581 52.037 -0.100 0.000 0.617 236 A CB -1.726 17.222 19.000 -0.086 0.000 0.827 236 A HN 0.729 nan 8.150 nan 0.000 0.443 237 C N -2.252 116.895 119.300 -0.256 0.000 2.382 237 C HA -0.173 4.287 4.460 -0.000 0.000 0.274 237 C C 0.761 175.280 174.990 -0.786 0.000 1.180 237 C CA 0.618 59.312 59.018 -0.539 0.000 1.799 237 C CB -1.644 25.661 27.740 -0.725 0.000 2.094 237 C HN 0.552 nan 8.230 nan 0.000 0.468 238 Y N 0.048 120.302 120.300 -0.076 0.000 2.328 238 Y HA 0.480 5.030 4.550 -0.000 0.000 0.337 238 Y C 0.979 176.864 175.900 -0.026 0.000 0.966 238 Y CA -0.382 57.683 58.100 -0.058 0.000 1.136 238 Y CB 0.109 38.529 38.460 -0.068 0.000 1.170 238 Y HN 0.226 nan 8.280 nan 0.000 0.470 239 G N 5.570 114.418 108.800 0.081 0.000 2.411 239 G HA2 -0.093 3.867 3.960 -0.000 0.000 0.256 239 G HA3 -0.093 3.867 3.960 -0.000 0.000 0.256 239 G C -2.501 172.449 174.900 0.084 0.000 0.757 239 G CA -0.893 44.249 45.100 0.069 0.000 0.985 239 G HN 0.406 nan 8.290 nan 0.000 0.334 240 P HA 0.277 nan 4.420 nan 0.000 0.271 240 P C -0.010 177.332 177.300 0.070 0.000 1.233 240 P CA 0.035 63.187 63.100 0.087 0.000 0.764 240 P CB 0.997 32.758 31.700 0.102 0.000 0.825 241 A N 5.029 127.888 122.820 0.065 0.000 2.444 241 A HA 0.311 4.631 4.320 -0.000 0.000 0.287 241 A C -0.639 176.951 177.584 0.011 0.000 1.195 241 A CA -0.092 51.958 52.037 0.021 0.000 0.858 241 A CB -1.010 18.008 19.000 0.030 0.000 1.117 241 A HN 0.574 nan 8.150 nan 0.000 0.521 242 F N 5.541 125.357 119.950 -0.224 0.000 2.529 242 F HA 0.436 4.963 4.527 -0.000 0.000 0.320 242 F C 0.421 176.072 175.800 -0.248 0.000 1.118 242 F CA -0.155 57.681 58.000 -0.273 0.000 0.915 242 F CB 1.190 39.924 39.000 -0.442 0.000 1.161 242 F HN 0.980 nan 8.300 nan 0.000 0.445 243 N N 4.932 123.243 118.700 -0.649 0.000 5.411 243 N HA -0.297 4.443 4.740 -0.000 0.000 0.369 243 N C 0.412 175.815 175.510 -0.177 0.000 1.223 243 N CA 0.521 53.352 53.050 -0.365 0.000 2.614 243 N CB -0.449 37.938 38.487 -0.168 0.000 0.550 243 N HN 0.883 nan 8.380 nan 0.000 0.736 244 N N 0.887 119.506 118.700 -0.134 0.000 2.320 244 N HA -0.293 4.447 4.740 -0.000 0.000 0.202 244 N C 1.018 176.494 175.510 -0.056 0.000 0.950 244 N CA 2.735 55.735 53.050 -0.083 0.000 0.944 244 N CB -0.618 37.832 38.487 -0.062 0.000 1.044 244 N HN 0.824 nan 8.380 nan 0.000 0.563 245 L N -0.332 120.866 121.223 -0.041 0.000 3.634 245 L HA -0.165 4.175 4.340 -0.000 0.000 0.423 245 L C -0.783 176.112 176.870 0.042 0.000 1.253 245 L CA 1.506 56.343 54.840 -0.005 0.000 0.885 245 L CB -2.427 39.602 42.059 -0.050 0.000 1.789 245 L HN 0.430 nan 8.230 nan 0.000 0.904 246 T N -0.659 113.841 114.554 -0.091 0.000 2.906 246 T HA 0.508 4.858 4.350 -0.000 0.000 0.302 246 T C 0.155 174.710 174.700 -0.241 0.000 1.002 246 T CA -0.628 61.283 62.100 -0.315 0.000 0.988 246 T CB 0.420 69.216 68.868 -0.119 0.000 0.972 246 T HN 0.039 nan 8.240 nan 0.000 0.447 247 F N 1.746 121.616 119.950 -0.134 0.000 2.084 247 F HA -0.021 4.506 4.527 -0.000 0.000 0.121 247 F C 1.000 176.808 175.800 0.013 0.000 1.059 247 F CA 0.006 57.979 58.000 -0.044 0.000 0.676 247 F CB -1.286 37.662 39.000 -0.088 0.000 0.559 247 F HN 0.698 nan 8.300 nan 0.000 0.758 248 A N 1.505 124.377 122.820 0.086 0.000 2.515 248 A HA 0.620 4.940 4.320 -0.000 0.000 0.298 248 A C 0.798 178.195 177.584 -0.312 0.000 1.059 248 A CA -0.748 51.258 52.037 -0.052 0.000 0.698 248 A CB 0.435 19.425 19.000 -0.016 0.000 1.289 248 A HN 1.073 nan 8.150 nan 0.000 0.404 249 C N 1.254 120.224 119.300 -0.549 0.000 2.170 249 C HA -0.382 4.078 4.460 -0.000 0.000 0.240 249 C C 2.047 176.899 174.990 -0.231 0.000 1.059 249 C CA 2.622 61.260 59.018 -0.634 0.000 1.810 249 C CB -1.729 25.921 27.740 -0.150 0.000 1.640 249 C HN 2.207 nan 8.230 nan 0.000 0.374 250 H N 1.533 120.572 119.070 -0.050 0.000 5.313 250 H HA -0.298 4.258 4.556 -0.000 0.000 0.082 250 H C 1.292 176.551 175.328 -0.115 0.000 0.544 250 H CA 2.874 58.923 56.048 0.002 0.000 1.119 250 H CB -1.505 28.306 29.762 0.081 0.000 0.611 250 H HN 1.318 nan 8.280 nan 0.000 0.638 251 S N -2.251 113.389 115.700 -0.100 0.000 4.114 251 S HA -0.326 4.144 4.470 -0.000 0.000 0.618 251 S C 1.643 176.072 174.600 -0.285 0.000 1.937 251 S CA 3.938 62.057 58.200 -0.135 0.000 4.228 251 S CB -1.851 61.328 63.200 -0.035 0.000 0.216 251 S HN 2.002 nan 8.310 nan 0.000 0.528 252 T N -0.854 113.568 114.554 -0.221 0.000 13.950 252 T HA -0.440 3.910 4.350 -0.000 0.000 0.419 252 T C 1.518 176.089 174.700 -0.215 0.000 1.441 252 T CA 2.590 64.539 62.100 -0.251 0.000 2.339 252 T CB -2.140 66.500 68.868 -0.380 0.000 2.770 252 T HN 1.739 nan 8.240 nan 0.000 0.374 253 C N 3.500 122.633 119.300 -0.278 0.000 2.436 253 C HA 0.358 4.819 4.460 -0.000 0.000 0.277 253 C C 3.545 178.409 174.990 -0.211 0.000 1.241 253 C CA 2.504 61.398 59.018 -0.207 0.000 1.721 253 C CB -1.978 25.649 27.740 -0.187 0.000 2.043 253 C HN 1.103 nan 8.230 nan 0.000 0.472 254 A N -0.166 122.463 122.820 -0.318 0.000 2.070 254 A HA -0.085 4.235 4.320 -0.000 0.000 0.220 254 A C 2.267 179.687 177.584 -0.274 0.000 1.159 254 A CA 2.063 53.888 52.037 -0.353 0.000 0.656 254 A CB -0.738 17.849 19.000 -0.688 0.000 0.800 254 A HN 0.669 nan 8.150 nan 0.000 0.453 255 S N -0.051 115.529 115.700 -0.200 0.000 2.419 255 S HA -0.120 4.350 4.470 -0.000 0.000 0.233 255 S C 1.137 175.733 174.600 -0.007 0.000 1.016 255 S CA 1.715 59.862 58.200 -0.088 0.000 0.974 255 S CB -0.252 62.928 63.200 -0.033 0.000 0.786 255 S HN 0.763 nan 8.310 nan 0.000 0.492 256 D N 0.131 120.520 120.400 -0.018 0.000 3.032 256 D HA 0.206 4.846 4.640 -0.000 0.000 0.280 256 D C 1.752 178.094 176.300 0.070 0.000 1.381 256 D CA 0.195 54.260 54.000 0.109 0.000 1.068 256 D CB -0.325 40.540 40.800 0.108 0.000 1.148 256 D HN 0.050 nan 8.370 nan 0.000 0.401 257 M N 1.595 121.194 119.600 -0.001 0.000 2.399 257 M HA -0.199 4.281 4.480 -0.000 0.000 0.263 257 M C 1.934 178.187 176.300 -0.079 0.000 1.067 257 M CA 2.256 57.542 55.300 -0.023 0.000 1.084 257 M CB -0.502 32.076 32.600 -0.036 0.000 1.252 257 M HN 0.076 nan 8.290 nan 0.000 0.454 258 A N -1.463 121.277 122.820 -0.134 0.000 1.972 258 A HA -0.227 4.093 4.320 -0.000 0.000 0.219 258 A C 2.173 179.617 177.584 -0.234 0.000 1.169 258 A CA 2.083 54.025 52.037 -0.157 0.000 0.635 258 A CB -1.280 17.625 19.000 -0.158 0.000 0.810 258 A HN 0.830 nan 8.150 nan 0.000 0.446 259 H N -0.506 118.264 119.070 -0.501 0.000 2.270 259 H HA -0.105 4.451 4.556 -0.000 0.000 0.299 259 H C 1.745 176.553 175.328 -0.866 0.000 1.077 259 H CA 1.982 57.560 56.048 -0.783 0.000 1.294 259 H CB -0.681 28.402 29.762 -1.131 0.000 1.371 259 H HN 0.500 nan 8.280 nan 0.000 0.491 260 F N 0.671 120.653 119.950 0.054 0.000 2.128 260 F HA -0.041 4.486 4.527 -0.000 0.000 0.295 260 F C 2.076 177.864 175.800 -0.020 0.000 1.100 260 F CA 1.080 59.068 58.000 -0.020 0.000 1.260 260 F CB -0.359 38.597 39.000 -0.074 0.000 1.009 260 F HN 0.146 nan 8.300 nan 0.000 0.476 261 D N -0.687 119.735 120.400 0.037 0.000 2.371 261 D HA -0.099 4.541 4.640 -0.000 0.000 0.234 261 D C 1.829 178.087 176.300 -0.071 0.000 1.049 261 D CA 0.262 54.257 54.000 -0.009 0.000 0.907 261 D CB -0.332 40.452 40.800 -0.026 0.000 0.891 261 D HN 0.259 nan 8.370 nan 0.000 0.531 262 C N -0.396 118.859 119.300 -0.076 0.000 2.429 262 C HA 0.038 4.498 4.460 -0.000 0.000 0.277 262 C C 2.257 177.215 174.990 -0.054 0.000 1.262 262 C CA 1.374 60.340 59.018 -0.085 0.000 1.733 262 C CB -0.889 26.779 27.740 -0.119 0.000 2.010 262 C HN 0.521 nan 8.230 nan 0.000 0.483 263 G N -2.904 105.885 108.800 -0.017 0.000 2.613 263 G HA2 0.182 4.142 3.960 -0.000 0.000 0.218 263 G HA3 0.182 4.142 3.960 -0.000 0.000 0.218 263 G C 0.860 175.803 174.900 0.071 0.000 1.508 263 G CA 0.956 46.076 45.100 0.033 0.000 0.788 263 G HN 0.555 nan 8.290 nan 0.000 0.603 264 Q N -0.540 119.316 119.800 0.093 0.000 1.901 264 Q HA -0.372 3.968 4.340 -0.000 0.000 0.222 264 Q C 1.997 178.063 176.000 0.111 0.000 2.805 264 Q CA 2.631 58.502 55.803 0.113 0.000 0.387 264 Q CB -1.054 27.754 28.738 0.116 0.000 0.556 264 Q HN 0.488 nan 8.270 nan 0.000 0.493 265 I N -0.821 119.832 120.570 0.138 0.000 2.623 265 I HA -0.191 3.979 4.170 -0.000 0.000 0.214 265 I C 2.245 178.449 176.117 0.145 0.000 1.055 265 I CA 1.013 62.404 61.300 0.151 0.000 1.386 265 I CB -0.557 37.572 38.000 0.215 0.000 1.217 265 I HN 0.241 nan 8.210 nan 0.000 0.405 266 V N 1.060 121.093 119.914 0.198 0.000 2.469 266 V HA -0.207 3.913 4.120 -0.000 0.000 0.251 266 V C 2.063 178.240 176.094 0.138 0.000 1.064 266 V CA 1.836 64.234 62.300 0.163 0.000 1.066 266 V CB -1.562 30.398 31.823 0.228 0.000 0.667 266 V HN 0.933 nan 8.190 nan 0.000 0.461 267 G N 0.116 109.000 108.800 0.139 0.000 2.480 267 G HA2 -0.331 3.629 3.960 -0.000 0.000 0.246 267 G HA3 -0.331 3.629 3.960 -0.000 0.000 0.246 267 G C 0.156 175.123 174.900 0.112 0.000 1.073 267 G CA 0.816 45.983 45.100 0.113 0.000 0.643 267 G HN 0.503 nan 8.290 nan 0.000 0.525 268 L N 0.544 121.841 121.223 0.123 0.000 2.334 268 L HA 0.752 5.092 4.340 -0.000 0.000 0.276 268 L C -0.848 176.106 176.870 0.141 0.000 1.014 268 L CA -0.928 53.985 54.840 0.122 0.000 0.815 268 L CB 2.051 44.175 42.059 0.108 0.000 1.268 268 L HN 0.103 nan 8.230 nan 0.000 0.428 269 D N 2.701 123.185 120.400 0.140 0.000 2.788 269 D HA 0.612 5.252 4.640 -0.000 0.000 0.247 269 D C -1.453 174.929 176.300 0.136 0.000 1.236 269 D CA -0.207 53.899 54.000 0.177 0.000 0.898 269 D CB 1.963 42.880 40.800 0.195 0.000 1.401 269 D HN 0.177 nan 8.370 nan 0.000 0.549 270 L N 2.760 124.077 121.223 0.157 0.000 2.341 270 L HA 0.521 4.861 4.340 -0.000 0.000 0.267 270 L C -0.777 176.125 176.870 0.055 0.000 1.009 270 L CA -0.663 54.225 54.840 0.080 0.000 0.819 270 L CB 2.264 44.371 42.059 0.079 0.000 1.323 270 L HN 0.441 nan 8.230 nan 0.000 0.425 271 H N 0.279 119.263 119.070 -0.144 0.000 2.589 271 H HA 0.508 5.064 4.556 -0.000 0.000 0.351 271 H C 0.092 175.428 175.328 0.014 0.000 1.074 271 H CA -0.546 55.452 56.048 -0.083 0.000 1.203 271 H CB 1.696 31.348 29.762 -0.184 0.000 1.558 271 H HN 0.312 nan 8.280 nan 0.000 0.522 272 V N 0.407 120.380 119.914 0.097 0.000 3.528 272 V HA 0.363 4.483 4.120 -0.000 0.000 0.294 272 V C 0.198 176.384 176.094 0.153 0.000 1.404 272 V CA -0.139 62.240 62.300 0.133 0.000 1.065 272 V CB 0.308 32.166 31.823 0.059 0.000 0.904 272 V HN 0.482 nan 8.190 nan 0.000 0.435 273 E N 3.028 123.319 120.200 0.151 0.000 2.283 273 E HA 0.407 4.757 4.350 -0.000 0.000 0.278 273 E C -2.719 173.805 176.600 -0.127 0.000 1.027 273 E CA -2.488 53.939 56.400 0.045 0.000 0.843 273 E CB 0.756 30.439 29.700 -0.028 0.000 1.062 273 E HN 0.224 nan 8.360 nan 0.000 0.401 274 P HA -0.103 nan 4.420 nan 0.000 0.254 274 P C -0.324 176.428 177.300 -0.913 0.000 1.186 274 P CA 0.644 62.899 63.100 -1.409 0.000 0.868 274 P CB 0.342 31.513 31.700 -0.880 0.000 0.856 275 S N 1.949 117.106 115.700 -0.904 0.000 6.019 275 S HA 0.030 4.500 4.470 -0.000 0.000 0.113 275 S C -0.012 174.624 174.600 0.059 0.000 1.136 275 S CA -0.434 57.623 58.200 -0.239 0.000 1.404 275 S CB -0.530 62.597 63.200 -0.123 0.000 2.048 275 S HN 0.260 nan 8.310 nan 0.000 0.602 276 D N 0.000 120.453 120.400 0.089 0.000 6.856 276 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 276 D CA 0.000 54.084 54.000 0.140 0.000 0.868 276 D CB 0.000 40.840 40.800 0.066 0.000 0.688 276 D HN 0.000 nan 8.370 nan 0.000 0.683