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 2i9l_1_J DATA FIRST_RESID 4 DATA SEQUENCE AASIQTTVNT LSERISSKLE QEANASAQTK cDIEIGNFYI RQNHGcNLTV DATA SEQUENCE KNMcSADADA QLDAVLSAAT ETYSGLTPEQ KAYVPAMFTA ALNIQTSVNT DATA SEQUENCE VVRDFENYVK QTcNSSAVVD NKLKIQNVII DEcYGAPGSP TNLEFINTGS DATA SEQUENCE SKGNcAIKAL MQLTTKATTQ IAP 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 4 A HA 0.000 nan 4.320 nan 0.000 0.244 4 A C 0.000 177.589 177.584 0.008 0.000 1.274 4 A CA 0.000 52.036 52.037 -0.001 0.000 0.836 4 A CB 0.000 19.002 19.000 0.004 0.000 0.831 5 A N 0.224 123.050 122.820 0.011 0.000 2.337 5 A HA 0.430 4.750 4.320 0.001 0.000 0.227 5 A C 1.633 179.227 177.584 0.016 0.000 1.259 5 A CA 1.523 53.569 52.037 0.015 0.000 0.870 5 A CB -0.905 18.104 19.000 0.014 0.000 0.927 5 A HN 1.708 nan 8.150 nan 0.000 0.497 6 S N -0.319 115.390 115.700 0.015 0.000 2.470 6 S HA -0.004 4.467 4.470 0.001 0.000 0.225 6 S C 1.624 176.236 174.600 0.020 0.000 1.006 6 S CA 0.409 58.618 58.200 0.015 0.000 0.934 6 S CB -0.365 62.843 63.200 0.013 0.000 0.778 6 S HN 0.304 nan 8.310 nan 0.000 0.517 7 I N 2.129 122.713 120.570 0.023 0.000 2.335 7 I HA -0.145 4.026 4.170 0.001 0.000 0.251 7 I C 2.763 178.900 176.117 0.033 0.000 1.129 7 I CA 1.522 62.840 61.300 0.030 0.000 1.402 7 I CB -1.289 36.730 38.000 0.031 0.000 1.069 7 I HN 0.436 nan 8.210 nan 0.000 0.424 8 Q N 0.667 120.485 119.800 0.031 0.000 2.137 8 Q HA -0.109 4.232 4.340 0.001 0.000 0.198 8 Q C 2.109 178.126 176.000 0.027 0.000 0.960 8 Q CA 1.892 57.714 55.803 0.032 0.000 0.847 8 Q CB -0.236 28.520 28.738 0.031 0.000 0.915 8 Q HN 0.386 nan 8.270 nan 0.000 0.448 9 T N -0.091 114.476 114.554 0.022 0.000 2.665 9 T HA -0.175 4.176 4.350 0.001 0.000 0.268 9 T C 1.660 176.371 174.700 0.018 0.000 1.035 9 T CA 1.872 63.983 62.100 0.017 0.000 1.151 9 T CB -0.613 68.262 68.868 0.013 0.000 0.862 9 T HN 0.403 nan 8.240 nan 0.000 0.438 10 T N 2.194 116.760 114.554 0.019 0.000 2.668 10 T HA -0.107 4.244 4.350 0.001 0.000 0.262 10 T C 2.326 177.041 174.700 0.025 0.000 1.045 10 T CA 1.659 63.771 62.100 0.020 0.000 1.152 10 T CB -0.673 68.208 68.868 0.023 0.000 0.864 10 T HN 0.428 nan 8.240 nan 0.000 0.419 11 V N 1.208 121.141 119.914 0.032 0.000 2.453 11 V HA -0.248 3.873 4.120 0.001 0.000 0.252 11 V C 1.711 177.822 176.094 0.029 0.000 1.068 11 V CA 2.158 64.479 62.300 0.035 0.000 1.070 11 V CB -1.168 30.683 31.823 0.047 0.000 0.664 11 V HN 0.457 nan 8.190 nan 0.000 0.461 12 N N 0.321 119.036 118.700 0.027 0.000 2.216 12 N HA -0.088 4.652 4.740 0.001 0.000 0.183 12 N C 1.848 177.368 175.510 0.017 0.000 1.017 12 N CA 1.538 54.602 53.050 0.023 0.000 0.861 12 N CB -0.310 38.191 38.487 0.022 0.000 0.986 12 N HN 0.520 nan 8.380 nan 0.000 0.428 13 T N 1.327 115.891 114.554 0.016 0.000 2.708 13 T HA -0.108 4.242 4.350 0.001 0.000 0.266 13 T C 1.822 176.530 174.700 0.012 0.000 1.037 13 T CA 0.697 62.804 62.100 0.013 0.000 1.146 13 T CB -0.304 68.571 68.868 0.012 0.000 0.865 13 T HN 0.082 nan 8.240 nan 0.000 0.435 14 L N 1.233 122.464 121.223 0.014 0.000 1.970 14 L HA -0.041 4.299 4.340 0.001 0.000 0.212 14 L C 2.665 179.536 176.870 0.001 0.000 1.071 14 L CA 1.983 56.830 54.840 0.011 0.000 0.751 14 L CB -1.210 40.857 42.059 0.013 0.000 0.889 14 L HN 0.207 nan 8.230 nan 0.000 0.432 15 S N -0.857 114.843 115.700 0.000 0.000 2.387 15 S HA -0.262 4.208 4.470 0.001 0.000 0.230 15 S C 1.879 176.474 174.600 -0.008 0.000 1.035 15 S CA 1.683 59.877 58.200 -0.009 0.000 1.014 15 S CB -0.358 62.844 63.200 0.004 0.000 0.836 15 S HN 0.765 nan 8.310 nan 0.000 0.466 16 E N 1.035 121.236 120.200 0.001 0.000 2.076 16 E HA -0.005 4.346 4.350 0.001 0.000 0.190 16 E C 2.153 178.752 176.600 -0.001 0.000 0.979 16 E CA 0.824 57.225 56.400 0.001 0.000 0.807 16 E CB -0.580 29.123 29.700 0.006 0.000 0.761 16 E HN 0.364 nan 8.360 nan 0.000 0.454 17 R N 0.387 120.889 120.500 0.002 0.000 2.120 17 R HA -0.025 4.315 4.340 0.001 0.000 0.234 17 R C 2.390 178.690 176.300 -0.000 0.000 1.123 17 R CA 1.524 57.627 56.100 0.005 0.000 0.975 17 R CB -0.511 29.796 30.300 0.011 0.000 0.866 17 R HN 0.347 nan 8.270 nan 0.000 0.446 18 I N -0.066 120.499 120.570 -0.009 0.000 2.141 18 I HA -0.258 3.913 4.170 0.001 0.000 0.236 18 I C 2.631 178.734 176.117 -0.024 0.000 1.071 18 I CA 1.154 62.442 61.300 -0.020 0.000 1.345 18 I CB -0.459 37.516 38.000 -0.043 0.000 1.066 18 I HN 0.105 nan 8.210 nan 0.000 0.406 19 S N -0.068 115.616 115.700 -0.027 0.000 2.392 19 S HA -0.281 4.189 4.470 0.001 0.000 0.232 19 S C 2.231 176.823 174.600 -0.013 0.000 1.041 19 S CA 2.267 60.454 58.200 -0.023 0.000 1.026 19 S CB -0.382 62.808 63.200 -0.016 0.000 0.845 19 S HN 0.493 nan 8.310 nan 0.000 0.465 20 S N 0.339 116.035 115.700 -0.008 0.000 2.345 20 S HA -0.007 4.463 4.470 0.001 0.000 0.219 20 S C 1.881 176.479 174.600 -0.003 0.000 1.031 20 S CA 1.219 59.417 58.200 -0.003 0.000 0.984 20 S CB -0.367 62.833 63.200 0.000 0.000 0.874 20 S HN 0.627 nan 8.310 nan 0.000 0.451 21 K N 0.609 121.008 120.400 -0.002 0.000 2.147 21 K HA 0.039 4.360 4.320 0.001 0.000 0.205 21 K C 2.084 178.682 176.600 -0.004 0.000 1.049 21 K CA 1.146 57.433 56.287 -0.000 0.000 0.936 21 K CB -0.331 32.171 32.500 0.004 0.000 0.722 21 K HN 0.378 nan 8.250 nan 0.000 0.446 22 L N 0.803 122.020 121.223 -0.010 0.000 2.083 22 L HA -0.206 4.134 4.340 0.001 0.000 0.209 22 L C 2.544 179.408 176.870 -0.009 0.000 1.083 22 L CA 1.306 56.139 54.840 -0.013 0.000 0.752 22 L CB -0.304 41.742 42.059 -0.022 0.000 0.899 22 L HN 0.277 nan 8.230 nan 0.000 0.433 23 E N -0.396 119.800 120.200 -0.007 0.000 2.072 23 E HA -0.234 4.116 4.350 0.001 0.000 0.191 23 E C 2.139 178.737 176.600 -0.003 0.000 0.985 23 E CA 1.170 57.568 56.400 -0.005 0.000 0.801 23 E CB 0.174 29.872 29.700 -0.003 0.000 0.750 23 E HN 0.509 nan 8.360 nan 0.000 0.452 24 Q N 0.226 120.024 119.800 -0.002 0.000 1.967 24 Q HA -0.060 4.280 4.340 0.001 0.000 0.196 24 Q C 1.762 177.761 176.000 -0.001 0.000 0.978 24 Q CA 1.105 56.908 55.803 -0.000 0.000 0.833 24 Q CB 0.025 28.764 28.738 0.001 0.000 0.898 24 Q HN 0.192 nan 8.270 nan 0.000 0.446 25 E N -0.400 119.799 120.200 -0.001 0.000 2.533 25 E HA -0.055 4.295 4.350 0.001 0.000 0.203 25 E C 0.267 176.865 176.600 -0.003 0.000 1.101 25 E CA 0.459 56.858 56.400 -0.001 0.000 0.894 25 E CB 0.221 29.921 29.700 0.001 0.000 0.843 25 E HN 0.309 nan 8.360 nan 0.000 0.552 26 A N 0.527 123.345 122.820 -0.004 0.000 2.653 26 A HA 0.086 4.406 4.320 0.001 0.000 0.231 26 A C 0.012 177.592 177.584 -0.005 0.000 1.146 26 A CA -0.543 51.490 52.037 -0.006 0.000 1.024 26 A CB 0.259 19.254 19.000 -0.009 0.000 1.202 26 A HN 0.146 nan 8.150 nan 0.000 0.543 27 N N -0.249 118.448 118.700 -0.004 0.000 2.740 27 N HA -0.179 4.561 4.740 0.001 0.000 0.248 27 N C 0.285 175.793 175.510 -0.004 0.000 1.062 27 N CA 0.943 53.991 53.050 -0.003 0.000 0.704 27 N CB -1.265 37.221 38.487 -0.003 0.000 0.968 27 N HN 1.086 nan 8.380 nan 0.000 0.547 28 A N -0.159 122.658 122.820 -0.005 0.000 2.286 28 A HA 0.733 5.053 4.320 0.001 0.000 0.286 28 A C 0.568 178.149 177.584 -0.004 0.000 1.097 28 A CA 0.098 52.132 52.037 -0.006 0.000 0.821 28 A CB 1.523 20.517 19.000 -0.010 0.000 1.076 28 A HN 0.300 nan 8.150 nan 0.000 0.490 29 S N -1.125 114.573 115.700 -0.002 0.000 2.588 29 S HA 0.544 5.014 4.470 0.001 0.000 0.269 29 S C 0.582 175.183 174.600 0.002 0.000 1.157 29 S CA 0.208 58.408 58.200 -0.000 0.000 0.824 29 S CB 1.236 64.437 63.200 0.001 0.000 1.126 29 S HN 1.783 nan 8.310 nan 0.000 0.464 30 A N 1.161 123.984 122.820 0.004 0.000 2.168 30 A HA 0.121 4.441 4.320 0.001 0.000 0.215 30 A C 1.120 178.709 177.584 0.008 0.000 1.152 30 A CA 0.905 52.946 52.037 0.007 0.000 0.716 30 A CB -0.301 18.704 19.000 0.008 0.000 0.794 30 A HN 0.740 nan 8.150 nan 0.000 0.465 31 Q N -0.284 119.520 119.800 0.006 0.000 2.141 31 Q HA 0.144 4.484 4.340 0.001 0.000 0.248 31 Q C -0.815 175.188 176.000 0.005 0.000 0.834 31 Q CA -0.123 55.684 55.803 0.007 0.000 1.096 31 Q CB 0.752 29.494 28.738 0.006 0.000 1.189 31 Q HN 0.337 nan 8.270 nan 0.000 0.471 32 T N 1.329 115.886 114.554 0.005 0.000 2.837 32 T HA 0.210 4.561 4.350 0.001 0.000 0.285 32 T C -0.001 174.701 174.700 0.004 0.000 0.984 32 T CA -0.510 61.592 62.100 0.003 0.000 1.049 32 T CB 1.400 70.269 68.868 0.002 0.000 0.947 32 T HN 0.065 nan 8.240 nan 0.000 0.472 33 K N 1.458 121.860 120.400 0.004 0.000 2.559 33 K HA 0.043 4.363 4.320 0.001 0.000 0.279 33 K C -0.971 175.632 176.600 0.005 0.000 0.967 33 K CA 0.255 56.545 56.287 0.004 0.000 1.000 33 K CB 0.050 32.552 32.500 0.003 0.000 0.890 33 K HN 0.625 nan 8.250 nan 0.000 0.501 34 c N 4.866 123.470 118.600 0.006 0.000 2.340 34 c HA 0.263 4.834 4.570 0.001 0.000 0.323 34 c C 0.792 174.886 174.090 0.006 0.000 1.260 34 c CA -0.911 55.422 56.329 0.008 0.000 1.464 34 c CB 0.928 43.445 42.510 0.012 0.000 2.156 34 c HN 0.927 nan 8.230 nan 0.000 0.476 35 D N 1.443 121.845 120.400 0.004 0.000 2.077 35 D HA 0.005 4.645 4.640 0.001 0.000 0.197 35 D C 0.512 176.814 176.300 0.003 0.000 0.983 35 D CA 1.490 55.491 54.000 0.002 0.000 0.841 35 D CB 0.102 40.902 40.800 -0.000 0.000 0.992 35 D HN 0.414 nan 8.370 nan 0.000 0.450 36 I N 1.342 121.915 120.570 0.005 0.000 2.428 36 I HA 0.099 4.269 4.170 0.001 0.000 0.289 36 I C 0.464 176.588 176.117 0.011 0.000 1.019 36 I CA 0.018 61.322 61.300 0.005 0.000 1.351 36 I CB 1.086 39.091 38.000 0.007 0.000 1.412 36 I HN -0.135 nan 8.210 nan 0.000 0.513 37 E N 5.550 125.753 120.200 0.005 0.000 2.277 37 E HA 0.491 4.841 4.350 0.001 0.000 0.266 37 E C -1.011 175.583 176.600 -0.010 0.000 0.901 37 E CA -0.954 55.451 56.400 0.008 0.000 0.782 37 E CB 2.389 32.094 29.700 0.008 0.000 1.228 37 E HN 0.248 nan 8.360 nan 0.000 0.424 38 I N 1.957 122.519 120.570 -0.013 0.000 2.474 38 I HA 0.152 4.322 4.170 0.001 0.000 0.287 38 I C 1.072 177.168 176.117 -0.034 0.000 1.048 38 I CA 0.394 61.654 61.300 -0.066 0.000 1.383 38 I CB 0.682 38.616 38.000 -0.110 0.000 1.412 38 I HN 0.741 nan 8.210 nan 0.000 0.531 39 G N 6.502 115.274 108.800 -0.045 0.000 2.756 39 G HA2 0.059 4.020 3.960 0.001 0.000 0.203 39 G HA3 0.059 4.020 3.960 0.001 0.000 0.203 39 G C 0.312 175.226 174.900 0.024 0.000 2.015 39 G CA -0.167 44.929 45.100 -0.006 0.000 0.835 39 G HN 0.564 nan 8.290 nan 0.000 0.648 40 N N 0.553 119.269 118.700 0.026 0.000 2.434 40 N HA 0.360 5.100 4.740 0.001 0.000 0.272 40 N C -1.766 173.773 175.510 0.048 0.000 1.040 40 N CA -0.241 52.864 53.050 0.090 0.000 0.956 40 N CB 1.851 40.438 38.487 0.166 0.000 1.108 40 N HN 0.158 nan 8.380 nan 0.000 0.481 41 F N 5.179 125.083 119.950 -0.077 0.000 2.434 41 F HA 0.405 4.933 4.527 0.001 0.000 0.355 41 F C -1.396 174.397 175.800 -0.012 0.000 1.115 41 F CA -1.159 56.740 58.000 -0.168 0.000 1.010 41 F CB -0.009 38.899 39.000 -0.154 0.000 1.234 41 F HN 0.426 nan 8.300 nan 0.000 0.439 42 Y N 4.294 124.503 120.300 -0.152 0.000 2.705 42 Y HA 0.802 5.352 4.550 0.001 0.000 0.332 42 Y C -1.789 173.995 175.900 -0.194 0.000 1.221 42 Y CA -2.339 55.580 58.100 -0.303 0.000 1.059 42 Y CB 0.994 39.359 38.460 -0.159 0.000 1.298 42 Y HN 0.307 nan 8.280 nan 0.000 0.459 43 I N 2.393 123.054 120.570 0.152 0.000 2.530 43 I HA 0.466 4.637 4.170 0.001 0.000 0.297 43 I C 0.786 177.003 176.117 0.166 0.000 1.011 43 I CA -1.190 60.165 61.300 0.091 0.000 1.107 43 I CB 2.021 40.001 38.000 -0.034 0.000 1.285 43 I HN 0.647 nan 8.210 nan 0.000 0.436 44 R N 2.657 123.235 120.500 0.129 0.000 2.075 44 R HA -0.051 4.290 4.340 0.001 0.000 0.230 44 R C 0.213 176.538 176.300 0.041 0.000 1.140 44 R CA 1.426 57.588 56.100 0.104 0.000 0.928 44 R CB -0.153 30.194 30.300 0.078 0.000 0.834 44 R HN 0.614 nan 8.270 nan 0.000 0.429 45 Q N 1.776 121.574 119.800 -0.004 0.000 2.636 45 Q HA 0.155 4.495 4.340 0.001 0.000 0.233 45 Q C -0.728 175.239 176.000 -0.055 0.000 1.143 45 Q CA -0.334 55.463 55.803 -0.010 0.000 0.969 45 Q CB 0.719 29.404 28.738 -0.088 0.000 1.185 45 Q HN 0.026 nan 8.270 nan 0.000 0.546 46 N N 1.696 120.425 118.700 0.049 0.000 2.482 46 N HA 0.029 4.770 4.740 0.001 0.000 0.242 46 N C -0.913 174.679 175.510 0.138 0.000 1.100 46 N CA -0.080 52.977 53.050 0.011 0.000 0.946 46 N CB 0.354 38.824 38.487 -0.028 0.000 1.227 46 N HN 0.392 nan 8.380 nan 0.000 0.508 47 H N 1.562 120.509 119.070 -0.205 0.000 2.540 47 H HA 0.361 4.917 4.556 0.001 0.000 0.264 47 H C 0.871 176.195 175.328 -0.006 0.000 1.427 47 H CA -0.239 55.774 56.048 -0.059 0.000 1.103 47 H CB -0.044 29.769 29.762 0.084 0.000 1.572 47 H HN 0.702 nan 8.280 nan 0.000 0.511 48 G N 0.286 109.121 108.800 0.058 0.000 2.455 48 G HA2 -0.171 3.790 3.960 0.001 0.000 0.169 48 G HA3 -0.171 3.790 3.960 0.001 0.000 0.169 48 G C -0.478 174.437 174.900 0.025 0.000 1.074 48 G CA -0.404 44.721 45.100 0.043 0.000 0.796 48 G HN 0.464 nan 8.290 nan 0.000 0.489 49 c N 1.030 119.627 118.600 -0.006 0.000 2.364 49 c HA 0.605 5.175 4.570 0.001 0.000 0.324 49 c C 0.036 174.108 174.090 -0.030 0.000 1.234 49 c CA -1.428 54.895 56.329 -0.011 0.000 1.417 49 c CB 0.986 43.480 42.510 -0.027 0.000 2.101 49 c HN 0.551 nan 8.230 nan 0.000 0.466 50 N N 3.125 121.820 118.700 -0.008 0.000 2.434 50 N HA 0.572 5.312 4.740 0.001 0.000 0.272 50 N C -0.798 174.710 175.510 -0.003 0.000 1.040 50 N CA -0.075 52.967 53.050 -0.013 0.000 0.956 50 N CB 1.097 39.588 38.487 0.007 0.000 1.108 50 N HN 0.587 nan 8.380 nan 0.000 0.481 51 L N 0.688 121.882 121.223 -0.048 0.000 2.325 51 L HA 0.617 4.957 4.340 0.001 0.000 0.278 51 L C 0.683 177.620 176.870 0.113 0.000 1.023 51 L CA -0.613 54.215 54.840 -0.019 0.000 0.811 51 L CB 1.902 43.686 42.059 -0.458 0.000 1.249 51 L HN 0.324 nan 8.230 nan 0.000 0.431 52 T N 1.366 116.089 114.554 0.282 0.000 2.923 52 T HA 0.601 4.952 4.350 0.001 0.000 0.311 52 T C -1.317 173.578 174.700 0.324 0.000 1.183 52 T CA -0.319 61.930 62.100 0.250 0.000 1.020 52 T CB 1.992 70.950 68.868 0.151 0.000 1.165 52 T HN 0.252 nan 8.240 nan 0.000 0.482 53 V N 4.697 124.759 119.914 0.246 0.000 2.513 53 V HA 0.644 4.764 4.120 0.001 0.000 0.299 53 V C -0.126 176.043 176.094 0.124 0.000 1.035 53 V CA -0.717 61.700 62.300 0.195 0.000 0.889 53 V CB 1.789 33.711 31.823 0.164 0.000 0.988 53 V HN 0.831 nan 8.190 nan 0.000 0.440 54 K N 3.663 124.121 120.400 0.096 0.000 2.345 54 K HA 0.469 4.790 4.320 0.001 0.000 0.255 54 K C -0.901 175.722 176.600 0.039 0.000 0.934 54 K CA -0.727 55.594 56.287 0.056 0.000 0.801 54 K CB 1.305 33.826 32.500 0.035 0.000 1.137 54 K HN 0.636 nan 8.250 nan 0.000 0.424 55 N N 3.735 122.455 118.700 0.033 0.000 2.434 55 N HA 0.228 4.968 4.740 0.001 0.000 0.272 55 N C -0.551 174.964 175.510 0.008 0.000 1.040 55 N CA -0.211 52.854 53.050 0.024 0.000 0.956 55 N CB 1.195 39.698 38.487 0.026 0.000 1.108 55 N HN 0.516 nan 8.380 nan 0.000 0.481 56 M N 2.722 122.321 119.600 -0.002 0.000 3.718 56 M HA 0.255 4.735 4.480 0.001 0.000 0.421 56 M C -1.376 174.918 176.300 -0.010 0.000 1.795 56 M CA -0.545 54.749 55.300 -0.010 0.000 0.603 56 M CB -0.072 32.514 32.600 -0.023 0.000 1.428 56 M HN 0.358 nan 8.290 nan 0.000 0.514 57 c N 0.772 119.371 118.600 -0.002 0.000 2.604 57 c HA 0.900 5.471 4.570 0.001 0.000 0.396 57 c C 0.830 174.918 174.090 -0.003 0.000 1.282 57 c CA -0.419 55.909 56.329 -0.001 0.000 2.292 57 c CB 0.053 42.565 42.510 0.004 0.000 2.633 57 c HN 0.790 nan 8.230 nan 0.000 0.620 58 S N 0.314 116.011 115.700 -0.004 0.000 2.615 58 S HA 0.713 5.184 4.470 0.001 0.000 0.269 58 S C -0.107 174.490 174.600 -0.005 0.000 1.161 58 S CA -0.058 58.139 58.200 -0.005 0.000 0.817 58 S CB 1.296 64.492 63.200 -0.007 0.000 1.131 58 S HN 1.000 nan 8.310 nan 0.000 0.467 59 A N 0.005 122.822 122.820 -0.005 0.000 1.984 59 A HA 0.255 4.575 4.320 0.001 0.000 0.214 59 A C 0.806 178.385 177.584 -0.008 0.000 1.173 59 A CA 0.733 52.767 52.037 -0.006 0.000 0.673 59 A CB -0.529 18.468 19.000 -0.005 0.000 0.830 59 A HN 0.784 nan 8.150 nan 0.000 0.453 60 D N 0.845 121.240 120.400 -0.009 0.000 2.416 60 D HA 0.441 5.081 4.640 0.001 0.000 0.240 60 D C 1.334 177.626 176.300 -0.013 0.000 1.250 60 D CA 0.554 54.547 54.000 -0.011 0.000 0.967 60 D CB 0.854 41.648 40.800 -0.010 0.000 1.059 60 D HN 0.225 nan 8.370 nan 0.000 0.512 61 A N 3.802 126.613 122.820 -0.015 0.000 1.948 61 A HA -0.247 4.074 4.320 0.001 0.000 0.220 61 A C 1.721 179.291 177.584 -0.022 0.000 1.177 61 A CA 1.679 53.705 52.037 -0.019 0.000 0.636 61 A CB -0.122 18.866 19.000 -0.021 0.000 0.815 61 A HN 0.478 nan 8.150 nan 0.000 0.449 62 D N -0.422 119.965 120.400 -0.021 0.000 2.183 62 D HA 0.148 4.788 4.640 0.001 0.000 0.203 62 D C 2.146 178.435 176.300 -0.019 0.000 0.969 62 D CA 1.135 55.122 54.000 -0.023 0.000 0.842 62 D CB -0.176 40.611 40.800 -0.022 0.000 0.957 62 D HN 0.454 nan 8.370 nan 0.000 0.484 63 A N 0.520 123.331 122.820 -0.015 0.000 1.930 63 A HA -0.232 4.089 4.320 0.001 0.000 0.217 63 A C 2.037 179.614 177.584 -0.012 0.000 1.175 63 A CA 1.288 53.318 52.037 -0.011 0.000 0.627 63 A CB -0.497 18.497 19.000 -0.010 0.000 0.815 63 A HN 0.164 nan 8.150 nan 0.000 0.443 64 Q N -0.672 119.119 119.800 -0.016 0.000 1.993 64 Q HA -0.114 4.227 4.340 0.001 0.000 0.202 64 Q C 2.154 178.142 176.000 -0.020 0.000 0.984 64 Q CA 1.546 57.337 55.803 -0.019 0.000 0.837 64 Q CB -0.377 28.347 28.738 -0.023 0.000 0.902 64 Q HN 0.652 nan 8.270 nan 0.000 0.423 65 L N 0.951 122.159 121.223 -0.025 0.000 2.129 65 L HA -0.275 4.065 4.340 0.001 0.000 0.212 65 L C 1.627 178.487 176.870 -0.017 0.000 1.087 65 L CA 1.343 56.166 54.840 -0.029 0.000 0.757 65 L CB -0.142 41.891 42.059 -0.043 0.000 0.896 65 L HN 0.287 nan 8.230 nan 0.000 0.434 66 D N -0.536 119.857 120.400 -0.012 0.000 2.149 66 D HA -0.103 4.537 4.640 0.001 0.000 0.201 66 D C 2.171 178.477 176.300 0.010 0.000 0.972 66 D CA 1.254 55.253 54.000 -0.001 0.000 0.835 66 D CB 0.112 40.911 40.800 -0.003 0.000 0.966 66 D HN 0.487 nan 8.370 nan 0.000 0.476 67 A N 0.893 123.716 122.820 0.004 0.000 1.877 67 A HA -0.148 4.172 4.320 0.001 0.000 0.216 67 A C 2.562 180.155 177.584 0.016 0.000 1.186 67 A CA 1.292 53.333 52.037 0.007 0.000 0.620 67 A CB -0.850 18.148 19.000 -0.003 0.000 0.822 67 A HN 0.118 nan 8.150 nan 0.000 0.443 68 V N 0.228 120.149 119.914 0.012 0.000 2.233 68 V HA -0.300 3.821 4.120 0.001 0.000 0.247 68 V C 2.596 178.737 176.094 0.078 0.000 1.050 68 V CA 2.121 64.437 62.300 0.027 0.000 1.010 68 V CB -0.875 30.956 31.823 0.012 0.000 0.637 68 V HN 0.582 nan 8.190 nan 0.000 0.444 69 L N 0.010 121.288 121.223 0.092 0.000 2.043 69 L HA -0.240 4.100 4.340 0.001 0.000 0.212 69 L C 2.765 179.708 176.870 0.121 0.000 1.075 69 L CA 1.972 56.905 54.840 0.154 0.000 0.752 69 L CB -0.722 41.397 42.059 0.100 0.000 0.891 69 L HN 0.467 nan 8.230 nan 0.000 0.432 70 S N -0.273 115.471 115.700 0.073 0.000 2.365 70 S HA -0.278 4.192 4.470 0.001 0.000 0.221 70 S C 2.162 176.797 174.600 0.059 0.000 1.037 70 S CA 1.611 59.846 58.200 0.058 0.000 1.060 70 S CB -0.248 62.974 63.200 0.037 0.000 0.974 70 S HN 0.452 nan 8.310 nan 0.000 0.427 71 A N 1.839 124.687 122.820 0.047 0.000 1.884 71 A HA -0.007 4.313 4.320 0.001 0.000 0.219 71 A C 2.561 180.176 177.584 0.050 0.000 1.197 71 A CA 2.530 54.591 52.037 0.039 0.000 0.637 71 A CB -1.684 17.330 19.000 0.024 0.000 0.827 71 A HN 0.973 nan 8.150 nan 0.000 0.450 72 A N -1.372 121.484 122.820 0.060 0.000 1.948 72 A HA -0.133 4.188 4.320 0.001 0.000 0.220 72 A C 2.307 179.928 177.584 0.062 0.000 1.177 72 A CA 2.492 54.554 52.037 0.042 0.000 0.636 72 A CB -1.280 17.742 19.000 0.037 0.000 0.815 72 A HN 0.486 nan 8.150 nan 0.000 0.449 73 T N -0.893 113.712 114.554 0.084 0.000 2.812 73 T HA -0.100 4.251 4.350 0.001 0.000 0.264 73 T C 1.857 176.632 174.700 0.125 0.000 1.042 73 T CA 1.331 63.491 62.100 0.101 0.000 1.140 73 T CB -0.175 68.747 68.868 0.090 0.000 0.870 73 T HN 0.686 nan 8.240 nan 0.000 0.445 74 E N 0.591 120.843 120.200 0.086 0.000 2.023 74 E HA -0.175 4.175 4.350 0.001 0.000 0.196 74 E C 2.255 178.898 176.600 0.072 0.000 1.003 74 E CA 1.601 58.043 56.400 0.069 0.000 0.809 74 E CB -0.125 29.602 29.700 0.046 0.000 0.755 74 E HN 0.353 nan 8.360 nan 0.000 0.449 75 T N 0.145 114.740 114.554 0.068 0.000 2.624 75 T HA -0.267 4.084 4.350 0.001 0.000 0.268 75 T C 1.567 176.309 174.700 0.071 0.000 1.041 75 T CA 1.809 63.943 62.100 0.057 0.000 1.159 75 T CB -0.724 68.175 68.868 0.051 0.000 0.863 75 T HN 0.385 nan 8.240 nan 0.000 0.434 76 Y N 1.840 122.130 120.300 -0.017 0.000 2.207 76 Y HA -0.175 4.375 4.550 0.001 0.000 0.287 76 Y C 2.517 178.404 175.900 -0.022 0.000 1.156 76 Y CA 1.422 59.507 58.100 -0.026 0.000 1.182 76 Y CB -0.384 38.057 38.460 -0.032 0.000 0.979 76 Y HN 0.113 nan 8.280 nan 0.000 0.521 77 S N -0.215 115.550 115.700 0.108 0.000 2.474 77 S HA -0.060 4.410 4.470 0.001 0.000 0.235 77 S C 1.994 176.552 174.600 -0.070 0.000 0.997 77 S CA 0.810 59.022 58.200 0.020 0.000 0.949 77 S CB -0.544 62.712 63.200 0.092 0.000 0.766 77 S HN 0.710 nan 8.310 nan 0.000 0.517 78 G N 0.987 109.749 108.800 -0.063 0.000 2.623 78 G HA2 0.170 4.131 3.960 0.001 0.000 0.214 78 G HA3 0.170 4.131 3.960 0.001 0.000 0.214 78 G C 0.457 175.296 174.900 -0.101 0.000 1.138 78 G CA -0.134 44.930 45.100 -0.061 0.000 0.794 78 G HN 0.340 nan 8.290 nan 0.000 0.535 79 L N 1.510 122.627 121.223 -0.176 0.000 2.473 79 L HA 0.274 4.614 4.340 0.001 0.000 0.268 79 L C 1.279 178.039 176.870 -0.184 0.000 1.215 79 L CA -0.380 54.346 54.840 -0.190 0.000 0.823 79 L CB 0.506 42.391 42.059 -0.291 0.000 1.099 79 L HN 0.118 nan 8.230 nan 0.000 0.483 80 T N -2.010 112.461 114.554 -0.139 0.000 2.899 80 T HA 0.243 4.594 4.350 0.001 0.000 0.284 80 T C -1.885 172.724 174.700 -0.152 0.000 1.004 80 T CA -1.811 60.217 62.100 -0.119 0.000 1.043 80 T CB 1.484 70.303 68.868 -0.082 0.000 1.013 80 T HN 0.338 nan 8.240 nan 0.000 0.518 81 P HA -0.147 nan 4.420 nan 0.000 0.217 81 P C 1.411 178.610 177.300 -0.168 0.000 1.151 81 P CA 1.178 64.195 63.100 -0.138 0.000 0.849 81 P CB 0.114 31.755 31.700 -0.099 0.000 0.787 82 E N -0.409 119.701 120.200 -0.151 0.000 2.051 82 E HA -0.246 4.104 4.350 0.001 0.000 0.192 82 E C 2.049 178.488 176.600 -0.268 0.000 0.991 82 E CA 1.222 57.513 56.400 -0.182 0.000 0.799 82 E CB -0.209 29.427 29.700 -0.106 0.000 0.748 82 E HN 0.295 nan 8.360 nan 0.000 0.449 83 Q N 0.305 120.002 119.800 -0.171 0.000 2.016 83 Q HA -0.155 4.185 4.340 0.001 0.000 0.200 83 Q C 2.246 178.138 176.000 -0.181 0.000 0.978 83 Q CA 1.387 57.123 55.803 -0.112 0.000 0.833 83 Q CB -0.081 28.622 28.738 -0.058 0.000 0.895 83 Q HN 0.142 nan 8.270 nan 0.000 0.427 84 K N 0.664 120.920 120.400 -0.239 0.000 2.107 84 K HA -0.249 4.071 4.320 0.001 0.000 0.211 84 K C 2.116 178.607 176.600 -0.181 0.000 1.049 84 K CA 1.371 57.501 56.287 -0.261 0.000 0.927 84 K CB -0.409 31.898 32.500 -0.322 0.000 0.714 84 K HN 0.209 nan 8.250 nan 0.000 0.452 85 A N 0.682 123.338 122.820 -0.273 0.000 2.042 85 A HA -0.207 4.113 4.320 0.001 0.000 0.222 85 A C 1.657 179.098 177.584 -0.239 0.000 1.167 85 A CA 1.581 53.441 52.037 -0.294 0.000 0.649 85 A CB -0.709 18.048 19.000 -0.405 0.000 0.809 85 A HN 0.336 nan 8.150 nan 0.000 0.457 86 Y N -0.784 119.485 120.300 -0.051 0.000 2.519 86 Y HA 0.010 4.560 4.550 0.001 0.000 0.287 86 Y C 2.389 178.262 175.900 -0.044 0.000 1.128 86 Y CA 0.242 58.320 58.100 -0.037 0.000 1.282 86 Y CB -0.720 37.725 38.460 -0.025 0.000 1.027 86 Y HN 0.103 nan 8.280 nan 0.000 0.551 87 V N 0.971 120.915 119.914 0.050 0.000 2.287 87 V HA -0.232 3.889 4.120 0.001 0.000 0.248 87 V C -0.270 175.676 176.094 -0.246 0.000 1.053 87 V CA 1.912 64.169 62.300 -0.072 0.000 1.027 87 V CB -1.811 29.952 31.823 -0.100 0.000 0.646 87 V HN 0.238 nan 8.190 nan 0.000 0.447 88 P HA -0.219 nan 4.420 nan 0.000 0.217 88 P C 1.692 178.984 177.300 -0.014 0.000 1.151 88 P CA 2.219 65.193 63.100 -0.210 0.000 0.849 88 P CB -0.141 31.489 31.700 -0.116 0.000 0.787 89 A N -1.248 121.591 122.820 0.031 0.000 1.873 89 A HA -0.192 4.128 4.320 0.001 0.000 0.215 89 A C 2.161 179.812 177.584 0.112 0.000 1.186 89 A CA 1.890 53.972 52.037 0.076 0.000 0.616 89 A CB -1.403 17.648 19.000 0.086 0.000 0.823 89 A HN 0.094 nan 8.150 nan 0.000 0.442 90 M N -1.645 118.037 119.600 0.137 0.000 2.065 90 M HA -0.142 4.338 4.480 0.001 0.000 0.259 90 M C 2.034 178.491 176.300 0.261 0.000 1.069 90 M CA 1.601 57.011 55.300 0.183 0.000 1.110 90 M CB -0.640 32.089 32.600 0.215 0.000 1.328 90 M HN 0.396 nan 8.290 nan 0.000 0.405 91 F N 1.078 121.027 119.950 -0.001 0.000 2.027 91 F HA -0.262 4.265 4.527 0.001 0.000 0.297 91 F C 2.826 178.607 175.800 -0.031 0.000 1.129 91 F CA 1.975 59.959 58.000 -0.027 0.000 1.195 91 F CB -1.707 37.280 39.000 -0.022 0.000 0.960 91 F HN 0.158 nan 8.300 nan 0.000 0.485 92 T N 0.006 114.684 114.554 0.206 0.000 2.803 92 T HA -0.178 4.172 4.350 0.001 0.000 0.269 92 T C 2.157 176.895 174.700 0.063 0.000 1.052 92 T CA 1.303 63.464 62.100 0.101 0.000 1.136 92 T CB -0.703 68.217 68.868 0.087 0.000 0.864 92 T HN 0.309 nan 8.240 nan 0.000 0.467 93 A N 1.092 123.957 122.820 0.076 0.000 1.898 93 A HA 0.343 4.663 4.320 0.001 0.000 0.216 93 A C 2.424 180.029 177.584 0.035 0.000 1.181 93 A CA 1.494 53.563 52.037 0.054 0.000 0.620 93 A CB -0.653 18.385 19.000 0.064 0.000 0.819 93 A HN 0.514 nan 8.150 nan 0.000 0.442 94 A N -1.852 120.982 122.820 0.023 0.000 2.267 94 A HA 0.559 4.880 4.320 0.001 0.000 0.213 94 A C 1.509 179.050 177.584 -0.072 0.000 1.192 94 A CA 0.563 52.593 52.037 -0.011 0.000 0.851 94 A CB -0.008 18.987 19.000 -0.008 0.000 0.881 94 A HN 0.402 nan 8.150 nan 0.000 0.494 95 L N -2.895 118.268 121.223 -0.101 0.000 3.154 95 L HA 0.240 4.580 4.340 0.001 0.000 0.280 95 L C -0.718 176.102 176.870 -0.085 0.000 1.134 95 L CA -0.154 54.576 54.840 -0.184 0.000 1.037 95 L CB 0.197 41.973 42.059 -0.471 0.000 1.571 95 L HN 0.286 nan 8.230 nan 0.000 0.576 96 N N 1.248 119.931 118.700 -0.028 0.000 2.682 96 N HA -0.084 4.657 4.740 0.001 0.000 0.269 96 N C -1.186 174.335 175.510 0.019 0.000 1.193 96 N CA 0.484 53.540 53.050 0.011 0.000 0.660 96 N CB -1.066 37.433 38.487 0.019 0.000 0.905 96 N HN 0.275 nan 8.380 nan 0.000 0.558 97 I N 0.291 120.887 120.570 0.043 0.000 2.690 97 I HA 0.095 4.265 4.170 0.001 0.000 0.286 97 I C -0.306 175.874 176.117 0.105 0.000 1.313 97 I CA -0.854 60.487 61.300 0.068 0.000 1.070 97 I CB 1.511 39.544 38.000 0.055 0.000 1.323 97 I HN 0.086 nan 8.210 nan 0.000 0.432 98 Q N 2.712 122.561 119.800 0.081 0.000 2.535 98 Q HA 0.479 4.819 4.340 0.001 0.000 0.228 98 Q C 0.078 176.131 176.000 0.088 0.000 1.062 98 Q CA 0.337 56.183 55.803 0.073 0.000 0.967 98 Q CB 1.406 30.174 28.738 0.049 0.000 1.273 98 Q HN 0.707 nan 8.270 nan 0.000 0.554 99 T N -1.212 113.375 114.554 0.055 0.000 3.610 99 T HA 0.208 4.558 4.350 0.001 0.000 0.419 99 T C -0.841 173.849 174.700 -0.017 0.000 1.582 99 T CA -0.126 61.995 62.100 0.036 0.000 1.146 99 T CB 0.340 69.255 68.868 0.079 0.000 1.460 99 T HN 0.674 nan 8.240 nan 0.000 0.465 100 S N 2.395 118.087 115.700 -0.013 0.000 2.655 100 S HA 0.436 4.906 4.470 0.001 0.000 0.265 100 S C 1.999 176.575 174.600 -0.040 0.000 1.240 100 S CA -0.026 58.161 58.200 -0.022 0.000 0.986 100 S CB 0.790 63.986 63.200 -0.006 0.000 0.985 100 S HN 1.725 nan 8.310 nan 0.000 0.562 101 V N -0.316 119.583 119.914 -0.026 0.000 3.241 101 V HA -0.021 4.099 4.120 0.001 0.000 0.269 101 V C 1.195 177.325 176.094 0.061 0.000 1.151 101 V CA 1.397 63.702 62.300 0.007 0.000 1.158 101 V CB -1.321 30.497 31.823 -0.008 0.000 0.764 101 V HN 0.746 nan 8.190 nan 0.000 0.508 102 N N 1.430 120.145 118.700 0.023 0.000 2.591 102 N HA -0.036 4.704 4.740 0.001 0.000 0.200 102 N C 2.036 177.550 175.510 0.008 0.000 1.040 102 N CA 1.762 54.833 53.050 0.034 0.000 0.911 102 N CB -0.453 38.050 38.487 0.026 0.000 1.259 102 N HN 0.696 nan 8.380 nan 0.000 0.438 103 T N 0.058 114.615 114.554 0.005 0.000 3.052 103 T HA -0.023 4.328 4.350 0.001 0.000 0.270 103 T C 2.004 176.719 174.700 0.024 0.000 1.147 103 T CA 0.553 62.664 62.100 0.019 0.000 1.089 103 T CB -0.596 68.290 68.868 0.030 0.000 0.875 103 T HN -0.148 nan 8.240 nan 0.000 0.541 104 V N 1.624 121.509 119.914 -0.049 0.000 2.214 104 V HA -0.225 3.896 4.120 0.001 0.000 0.247 104 V C 2.874 178.993 176.094 0.042 0.000 1.051 104 V CA 2.116 64.370 62.300 -0.077 0.000 1.003 104 V CB -1.060 30.468 31.823 -0.492 0.000 0.635 104 V HN 0.478 nan 8.190 nan 0.000 0.447 105 V N 0.054 119.878 119.914 -0.149 0.000 2.277 105 V HA -0.390 3.731 4.120 0.001 0.000 0.253 105 V C 2.502 178.662 176.094 0.109 0.000 1.067 105 V CA 2.780 65.052 62.300 -0.045 0.000 1.047 105 V CB -0.960 30.828 31.823 -0.059 0.000 0.649 105 V HN 0.494 nan 8.190 nan 0.000 0.447 106 R N -0.123 120.424 120.500 0.079 0.000 2.061 106 R HA -0.171 4.169 4.340 0.001 0.000 0.230 106 R C 2.219 178.589 176.300 0.116 0.000 1.140 106 R CA 2.046 58.196 56.100 0.084 0.000 0.940 106 R CB -0.486 29.848 30.300 0.056 0.000 0.839 106 R HN 0.535 nan 8.270 nan 0.000 0.429 107 D N 0.127 120.613 120.400 0.143 0.000 2.149 107 D HA -0.227 4.414 4.640 0.001 0.000 0.194 107 D C 1.570 177.989 176.300 0.197 0.000 1.001 107 D CA 1.221 55.321 54.000 0.166 0.000 0.849 107 D CB -0.410 40.514 40.800 0.208 0.000 0.939 107 D HN 0.174 nan 8.370 nan 0.000 0.449 108 F N 1.820 121.817 119.950 0.079 0.000 2.046 108 F HA -0.176 4.351 4.527 0.001 0.000 0.297 108 F C 2.229 178.063 175.800 0.056 0.000 1.123 108 F CA 1.622 59.623 58.000 0.001 0.000 1.199 108 F CB -0.452 38.536 39.000 -0.021 0.000 0.972 108 F HN -0.074 nan 8.300 nan 0.000 0.474 109 E N -0.008 120.214 120.200 0.037 0.000 2.086 109 E HA -0.299 4.052 4.350 0.001 0.000 0.200 109 E C 1.987 178.518 176.600 -0.114 0.000 1.012 109 E CA 1.540 57.892 56.400 -0.081 0.000 0.812 109 E CB -0.395 29.318 29.700 0.020 0.000 0.743 109 E HN 0.490 nan 8.360 nan 0.000 0.453 110 N N 0.283 118.961 118.700 -0.036 0.000 2.058 110 N HA -0.190 4.550 4.740 0.001 0.000 0.191 110 N C 1.781 177.244 175.510 -0.079 0.000 1.037 110 N CA 1.132 54.159 53.050 -0.039 0.000 0.848 110 N CB -0.668 37.826 38.487 0.012 0.000 1.021 110 N HN 0.261 nan 8.380 nan 0.000 0.422 111 Y N 2.532 122.733 120.300 -0.166 0.000 2.114 111 Y HA -0.244 4.306 4.550 0.001 0.000 0.282 111 Y C 2.287 178.030 175.900 -0.261 0.000 1.165 111 Y CA 1.445 59.429 58.100 -0.193 0.000 1.148 111 Y CB -0.537 37.798 38.460 -0.207 0.000 0.972 111 Y HN -0.200 nan 8.280 nan 0.000 0.504 112 V N 1.255 120.920 119.914 -0.416 0.000 2.220 112 V HA -0.378 3.743 4.120 0.001 0.000 0.246 112 V C 2.504 178.383 176.094 -0.358 0.000 1.049 112 V CA 2.400 64.417 62.300 -0.471 0.000 1.003 112 V CB -0.826 30.693 31.823 -0.507 0.000 0.634 112 V HN 0.320 nan 8.190 nan 0.000 0.444 113 K N 0.047 120.294 120.400 -0.256 0.000 2.052 113 K HA -0.288 4.032 4.320 0.001 0.000 0.215 113 K C 2.165 178.651 176.600 -0.190 0.000 1.053 113 K CA 2.154 58.334 56.287 -0.179 0.000 0.934 113 K CB -0.689 31.736 32.500 -0.125 0.000 0.717 113 K HN 0.628 nan 8.250 nan 0.000 0.450 114 Q N 0.019 119.690 119.800 -0.215 0.000 1.921 114 Q HA -0.142 4.198 4.340 0.001 0.000 0.208 114 Q C 2.293 178.146 176.000 -0.246 0.000 0.994 114 Q CA 2.367 58.049 55.803 -0.203 0.000 0.857 114 Q CB -0.580 28.037 28.738 -0.202 0.000 0.925 114 Q HN 0.364 nan 8.270 nan 0.000 0.421 115 T N 0.869 115.186 114.554 -0.396 0.000 2.597 115 T HA -0.239 4.111 4.350 0.001 0.000 0.267 115 T C 2.047 176.597 174.700 -0.250 0.000 1.053 115 T CA 1.593 63.459 62.100 -0.390 0.000 1.165 115 T CB -0.695 67.764 68.868 -0.682 0.000 0.863 115 T HN 0.398 nan 8.240 nan 0.000 0.427 116 c N 1.811 120.263 118.600 -0.246 0.000 2.449 116 c HA 0.066 4.636 4.570 0.001 0.000 0.283 116 c C 2.183 176.203 174.090 -0.116 0.000 1.453 116 c CA 0.017 56.252 56.329 -0.157 0.000 1.779 116 c CB -1.358 41.062 42.510 -0.149 0.000 1.779 116 c HN 0.531 nan 8.230 nan 0.000 0.546 117 N N 0.369 118.997 118.700 -0.121 0.000 2.205 117 N HA 0.066 4.806 4.740 0.001 0.000 0.201 117 N C 0.278 175.740 175.510 -0.079 0.000 1.128 117 N CA 0.137 53.134 53.050 -0.089 0.000 0.867 117 N CB 0.192 38.629 38.487 -0.084 0.000 0.996 117 N HN 0.337 nan 8.380 nan 0.000 0.503 118 S N 0.428 116.073 115.700 -0.092 0.000 2.559 118 S HA 0.016 4.487 4.470 0.001 0.000 0.282 118 S C 1.428 175.994 174.600 -0.057 0.000 1.336 118 S CA -0.140 58.014 58.200 -0.076 0.000 1.037 118 S CB 1.012 64.161 63.200 -0.085 0.000 0.853 118 S HN 0.196 nan 8.310 nan 0.000 0.523 119 S N 2.173 117.845 115.700 -0.046 0.000 2.382 119 S HA -0.145 4.325 4.470 0.001 0.000 0.228 119 S C 2.287 176.867 174.600 -0.034 0.000 1.027 119 S CA 0.957 59.136 58.200 -0.036 0.000 0.991 119 S CB -0.569 62.614 63.200 -0.030 0.000 0.823 119 S HN 0.811 nan 8.310 nan 0.000 0.469 120 A N 1.325 124.123 122.820 -0.036 0.000 1.892 120 A HA -0.122 4.199 4.320 0.001 0.000 0.218 120 A C 2.323 179.886 177.584 -0.034 0.000 1.188 120 A CA 2.008 54.026 52.037 -0.032 0.000 0.631 120 A CB -0.956 18.024 19.000 -0.034 0.000 0.822 120 A HN 0.366 nan 8.150 nan 0.000 0.447 121 V N -0.016 119.873 119.914 -0.042 0.000 2.249 121 V HA -0.190 3.931 4.120 0.001 0.000 0.239 121 V C 2.681 178.753 176.094 -0.035 0.000 1.038 121 V CA 1.765 64.040 62.300 -0.042 0.000 1.005 121 V CB -1.248 30.542 31.823 -0.056 0.000 0.646 121 V HN 0.598 nan 8.190 nan 0.000 0.455 122 V N -1.229 118.661 119.914 -0.039 0.000 2.568 122 V HA -0.209 3.912 4.120 0.001 0.000 0.253 122 V C 1.715 177.793 176.094 -0.026 0.000 1.072 122 V CA 2.343 64.623 62.300 -0.033 0.000 1.084 122 V CB -0.887 30.914 31.823 -0.036 0.000 0.676 122 V HN 0.526 nan 8.190 nan 0.000 0.469 123 D N 0.308 120.693 120.400 -0.026 0.000 2.340 123 D HA 0.065 4.705 4.640 0.001 0.000 0.220 123 D C 0.597 176.886 176.300 -0.019 0.000 1.039 123 D CA 0.158 54.145 54.000 -0.021 0.000 0.866 123 D CB -0.338 40.449 40.800 -0.020 0.000 0.913 123 D HN 0.467 nan 8.370 nan 0.000 0.523 124 N N 1.436 120.125 118.700 -0.020 0.000 2.416 124 N HA -0.033 4.708 4.740 0.001 0.000 0.265 124 N C 0.677 176.178 175.510 -0.015 0.000 1.195 124 N CA 0.167 53.207 53.050 -0.018 0.000 0.943 124 N CB 1.093 39.568 38.487 -0.020 0.000 1.115 124 N HN -0.173 nan 8.380 nan 0.000 0.481 125 K N 3.073 123.465 120.400 -0.013 0.000 2.373 125 K HA 0.188 4.508 4.320 0.001 0.000 0.202 125 K C -0.213 176.382 176.600 -0.010 0.000 1.025 125 K CA -0.370 55.910 56.287 -0.011 0.000 1.115 125 K CB -0.095 32.400 32.500 -0.010 0.000 0.858 125 K HN 0.384 nan 8.250 nan 0.000 0.525 126 L N 1.770 122.987 121.223 -0.011 0.000 2.456 126 L HA 0.151 4.492 4.340 0.001 0.000 0.277 126 L C 1.035 177.898 176.870 -0.011 0.000 1.124 126 L CA 0.576 55.410 54.840 -0.011 0.000 0.880 126 L CB 0.652 42.702 42.059 -0.014 0.000 1.192 126 L HN 0.129 nan 8.230 nan 0.000 0.463 127 K N 4.516 124.911 120.400 -0.008 0.000 2.009 127 K HA -0.034 4.286 4.320 0.001 0.000 0.210 127 K C 0.416 177.011 176.600 -0.009 0.000 1.049 127 K CA 1.063 57.346 56.287 -0.007 0.000 0.929 127 K CB 0.126 32.623 32.500 -0.003 0.000 0.714 127 K HN 0.592 nan 8.250 nan 0.000 0.440 128 I N 2.773 123.336 120.570 -0.010 0.000 2.312 128 I HA 0.156 4.327 4.170 0.001 0.000 0.291 128 I C -0.531 175.570 176.117 -0.027 0.000 1.031 128 I CA 0.247 61.539 61.300 -0.014 0.000 1.293 128 I CB 0.929 38.925 38.000 -0.008 0.000 1.403 128 I HN 0.281 nan 8.210 nan 0.000 0.484 129 Q N 5.106 124.880 119.800 -0.043 0.000 2.337 129 Q HA 0.421 4.761 4.340 0.001 0.000 0.266 129 Q C -0.658 175.276 176.000 -0.110 0.000 1.023 129 Q CA -0.842 54.921 55.803 -0.067 0.000 0.829 129 Q CB 2.450 31.149 28.738 -0.064 0.000 1.306 129 Q HN 0.453 nan 8.270 nan 0.000 0.449 130 N N 1.246 119.876 118.700 -0.116 0.000 2.455 130 N HA 0.257 4.997 4.740 0.001 0.000 0.280 130 N C -1.004 174.366 175.510 -0.233 0.000 1.055 130 N CA -0.196 52.759 53.050 -0.158 0.000 0.961 130 N CB 1.664 40.072 38.487 -0.132 0.000 1.121 130 N HN 0.217 nan 8.380 nan 0.000 0.476 131 V N 3.527 123.259 119.914 -0.304 0.000 2.370 131 V HA 0.371 4.491 4.120 0.001 0.000 0.279 131 V C -0.024 175.965 176.094 -0.176 0.000 1.029 131 V CA -0.515 61.572 62.300 -0.355 0.000 0.870 131 V CB 0.941 32.254 31.823 -0.851 0.000 0.984 131 V HN 0.454 nan 8.190 nan 0.000 0.451 132 I N 6.633 127.095 120.570 -0.180 0.000 2.493 132 I HA 0.443 4.613 4.170 0.001 0.000 0.279 132 I C 0.088 176.172 176.117 -0.055 0.000 1.045 132 I CA -0.387 60.783 61.300 -0.217 0.000 1.106 132 I CB 1.324 39.122 38.000 -0.337 0.000 1.216 132 I HN 0.456 nan 8.210 nan 0.000 0.459 133 I N 5.156 125.744 120.570 0.030 0.000 3.468 133 I HA 0.208 4.378 4.170 0.001 0.000 0.276 133 I C 1.061 177.195 176.117 0.030 0.000 1.182 133 I CA 0.204 61.539 61.300 0.059 0.000 0.881 133 I CB 0.610 38.678 38.000 0.113 0.000 1.609 133 I HN 0.539 nan 8.210 nan 0.000 0.780 134 D N -1.189 119.224 120.400 0.022 0.000 2.516 134 D HA 0.157 4.798 4.640 0.001 0.000 0.241 134 D C -0.098 176.183 176.300 -0.031 0.000 1.246 134 D CA -0.135 53.873 54.000 0.013 0.000 0.808 134 D CB 0.366 41.179 40.800 0.021 0.000 1.147 134 D HN 0.550 nan 8.370 nan 0.000 0.527 135 E N -0.650 119.509 120.200 -0.069 0.000 2.381 135 E HA 0.506 4.856 4.350 0.001 0.000 0.286 135 E C -2.225 174.226 176.600 -0.249 0.000 0.960 135 E CA -0.790 55.493 56.400 -0.194 0.000 0.793 135 E CB 2.079 31.719 29.700 -0.100 0.000 1.225 135 E HN 0.121 nan 8.360 nan 0.000 0.420 136 c N 4.249 122.529 118.600 -0.534 0.000 3.199 136 c HA 0.627 5.197 4.570 0.001 0.000 0.392 136 c C -2.139 171.568 174.090 -0.637 0.000 1.050 136 c CA -0.413 55.687 56.329 -0.383 0.000 1.222 136 c CB 0.395 42.812 42.510 -0.154 0.000 1.595 136 c HN 0.761 nan 8.230 nan 0.000 0.560 137 Y N 2.615 122.923 120.300 0.014 0.000 2.536 137 Y HA 0.769 5.320 4.550 0.001 0.000 0.347 137 Y C 0.635 176.558 175.900 0.039 0.000 1.000 137 Y CA 0.042 58.164 58.100 0.037 0.000 1.051 137 Y CB 2.405 40.870 38.460 0.008 0.000 1.259 137 Y HN 0.963 nan 8.280 nan 0.000 0.468 138 G N 0.254 109.177 108.800 0.206 0.000 2.667 138 G HA2 0.634 4.594 3.960 0.001 0.000 0.298 138 G HA3 0.634 4.594 3.960 0.001 0.000 0.298 138 G C -1.303 173.660 174.900 0.106 0.000 1.377 138 G CA -0.823 44.349 45.100 0.120 0.000 0.964 138 G HN 0.820 nan 8.290 nan 0.000 0.493 139 A N 2.061 124.923 122.820 0.070 0.000 2.466 139 A HA 0.570 4.890 4.320 0.001 0.000 0.238 139 A C -0.903 176.706 177.584 0.043 0.000 1.074 139 A CA -0.633 51.433 52.037 0.049 0.000 0.774 139 A CB 0.360 19.380 19.000 0.032 0.000 1.015 139 A HN 0.437 nan 8.150 nan 0.000 0.498 140 P HA -0.106 nan 4.420 nan 0.000 0.215 140 P C 1.717 179.028 177.300 0.018 0.000 1.157 140 P CA 1.876 64.990 63.100 0.025 0.000 0.868 140 P CB 0.027 31.738 31.700 0.018 0.000 0.788 141 G N -0.357 108.453 108.800 0.016 0.000 2.604 141 G HA2 -0.152 3.808 3.960 0.001 0.000 0.216 141 G HA3 -0.152 3.808 3.960 0.001 0.000 0.216 141 G C 0.370 175.280 174.900 0.015 0.000 1.265 141 G CA 1.012 46.120 45.100 0.013 0.000 0.804 141 G HN 0.451 nan 8.290 nan 0.000 0.579 142 S N 1.718 117.429 115.700 0.019 0.000 2.451 142 S HA 0.658 5.128 4.470 0.001 0.000 0.301 142 S C -2.673 171.943 174.600 0.028 0.000 1.116 142 S CA -1.478 56.735 58.200 0.021 0.000 1.093 142 S CB 2.880 66.092 63.200 0.020 0.000 1.017 142 S HN 0.297 nan 8.310 nan 0.000 0.482 143 P HA 0.303 nan 4.420 nan 0.000 0.278 143 P C -0.665 176.656 177.300 0.035 0.000 1.266 143 P CA -0.393 62.726 63.100 0.032 0.000 0.807 143 P CB 0.592 32.305 31.700 0.022 0.000 1.094 144 T N 1.689 116.267 114.554 0.040 0.000 2.806 144 T HA 0.248 4.598 4.350 0.001 0.000 0.290 144 T C -0.000 174.725 174.700 0.042 0.000 0.966 144 T CA -0.118 62.009 62.100 0.044 0.000 1.060 144 T CB -0.432 68.468 68.868 0.053 0.000 0.927 144 T HN 0.311 nan 8.240 nan 0.000 0.485 145 N N 2.945 121.674 118.700 0.048 0.000 2.457 145 N HA 0.448 5.188 4.740 0.001 0.000 0.250 145 N C -0.904 174.654 175.510 0.080 0.000 0.982 145 N CA -0.405 52.678 53.050 0.056 0.000 0.941 145 N CB 0.904 39.421 38.487 0.051 0.000 1.120 145 N HN 0.416 nan 8.380 nan 0.000 0.505 146 L N 1.214 122.501 121.223 0.108 0.000 2.325 146 L HA 0.511 4.852 4.340 0.001 0.000 0.278 146 L C 0.052 177.065 176.870 0.239 0.000 1.023 146 L CA -0.655 54.287 54.840 0.170 0.000 0.811 146 L CB 1.804 43.994 42.059 0.218 0.000 1.249 146 L HN 0.514 nan 8.230 nan 0.000 0.431 147 E N 2.339 122.666 120.200 0.212 0.000 2.224 147 E HA 0.305 4.655 4.350 0.001 0.000 0.265 147 E C -1.789 174.897 176.600 0.143 0.000 0.878 147 E CA -0.664 55.857 56.400 0.201 0.000 0.759 147 E CB 1.875 31.638 29.700 0.105 0.000 1.164 147 E HN 0.389 nan 8.360 nan 0.000 0.414 148 F N 6.276 126.206 119.950 -0.033 0.000 2.391 148 F HA 0.340 4.867 4.527 0.001 0.000 0.359 148 F C -0.493 175.221 175.800 -0.143 0.000 1.122 148 F CA -0.859 56.993 58.000 -0.247 0.000 1.120 148 F CB 0.508 39.058 39.000 -0.750 0.000 1.142 148 F HN 0.396 nan 8.300 nan 0.000 0.483 149 I N 5.768 126.055 120.570 -0.471 0.000 2.322 149 I HA 0.046 4.217 4.170 0.001 0.000 0.292 149 I C 0.021 175.965 176.117 -0.288 0.000 1.060 149 I CA -0.364 60.778 61.300 -0.264 0.000 1.309 149 I CB 0.037 37.904 38.000 -0.222 0.000 1.415 149 I HN 0.515 nan 8.210 nan 0.000 0.492 150 N N 4.671 123.356 118.700 -0.025 0.000 2.405 150 N HA 0.007 4.748 4.740 0.001 0.000 0.260 150 N C 1.333 176.842 175.510 -0.001 0.000 1.152 150 N CA 0.145 53.237 53.050 0.069 0.000 0.948 150 N CB 0.848 39.405 38.487 0.117 0.000 1.111 150 N HN 0.671 nan 8.380 nan 0.000 0.485 151 T N 0.936 115.478 114.554 -0.020 0.000 2.904 151 T HA 0.120 4.471 4.350 0.001 0.000 0.267 151 T C 1.330 176.028 174.700 -0.003 0.000 1.059 151 T CA 0.973 63.057 62.100 -0.026 0.000 1.137 151 T CB -0.274 68.572 68.868 -0.036 0.000 0.879 151 T HN 0.660 nan 8.240 nan 0.000 0.467 152 G N 0.635 109.444 108.800 0.015 0.000 2.211 152 G HA2 -0.090 3.870 3.960 0.001 0.000 0.201 152 G HA3 -0.090 3.870 3.960 0.001 0.000 0.201 152 G C 0.203 175.109 174.900 0.010 0.000 0.997 152 G CA 0.197 45.305 45.100 0.013 0.000 0.652 152 G HN 1.450 nan 8.290 nan 0.000 0.500 153 S N -0.673 115.032 115.700 0.009 0.000 2.570 153 S HA 0.772 5.242 4.470 0.001 0.000 0.286 153 S C 1.054 175.658 174.600 0.007 0.000 1.099 153 S CA 0.690 58.892 58.200 0.003 0.000 0.913 153 S CB 1.991 65.188 63.200 -0.006 0.000 1.085 153 S HN 0.498 nan 8.310 nan 0.000 0.480 154 S N 1.482 117.181 115.700 -0.001 0.000 2.370 154 S HA -0.149 4.321 4.470 0.001 0.000 0.226 154 S C 1.725 176.321 174.600 -0.007 0.000 1.033 154 S CA 1.739 59.938 58.200 -0.003 0.000 1.011 154 S CB -0.484 62.708 63.200 -0.013 0.000 0.852 154 S HN 0.831 nan 8.310 nan 0.000 0.457 155 K N 0.859 121.249 120.400 -0.017 0.000 2.097 155 K HA -0.055 4.266 4.320 0.001 0.000 0.205 155 K C 2.234 178.819 176.600 -0.026 0.000 1.050 155 K CA 1.197 57.466 56.287 -0.030 0.000 0.938 155 K CB -0.538 31.940 32.500 -0.036 0.000 0.718 155 K HN 0.358 nan 8.250 nan 0.000 0.442 156 G N 0.842 109.632 108.800 -0.017 0.000 2.404 156 G HA2 -0.245 3.715 3.960 0.001 0.000 0.215 156 G HA3 -0.245 3.715 3.960 0.001 0.000 0.215 156 G C 1.220 176.113 174.900 -0.013 0.000 1.174 156 G CA 0.749 45.837 45.100 -0.021 0.000 0.780 156 G HN 0.290 nan 8.290 nan 0.000 0.537 157 N N 0.102 118.821 118.700 0.032 0.000 2.289 157 N HA -0.123 4.617 4.740 0.001 0.000 0.184 157 N C 2.065 177.650 175.510 0.125 0.000 1.016 157 N CA 1.103 54.225 53.050 0.120 0.000 0.872 157 N CB -0.770 37.851 38.487 0.223 0.000 0.973 157 N HN 0.383 nan 8.380 nan 0.000 0.433 158 c N 1.001 119.632 118.600 0.052 0.000 2.413 158 c HA 0.020 4.591 4.570 0.001 0.000 0.276 158 c C 2.716 176.823 174.090 0.028 0.000 1.248 158 c CA 1.289 57.635 56.329 0.030 0.000 1.742 158 c CB -1.153 41.341 42.510 -0.027 0.000 2.017 158 c HN 0.463 nan 8.230 nan 0.000 0.481 159 A N 0.554 123.371 122.820 -0.004 0.000 1.897 159 A HA 0.039 4.359 4.320 0.001 0.000 0.215 159 A C 2.127 179.736 177.584 0.040 0.000 1.181 159 A CA 1.641 53.677 52.037 -0.001 0.000 0.620 159 A CB -0.574 18.410 19.000 -0.027 0.000 0.821 159 A HN 0.554 nan 8.150 nan 0.000 0.443 160 I N 0.209 120.757 120.570 -0.037 0.000 2.208 160 I HA -0.230 3.941 4.170 0.001 0.000 0.245 160 I C 2.373 178.471 176.117 -0.032 0.000 1.097 160 I CA 2.006 63.204 61.300 -0.169 0.000 1.363 160 I CB -1.085 36.584 38.000 -0.551 0.000 1.051 160 I HN 0.451 nan 8.210 nan 0.000 0.413 161 K N 1.027 121.521 120.400 0.156 0.000 2.057 161 K HA -0.133 4.187 4.320 0.001 0.000 0.207 161 K C 2.224 178.935 176.600 0.185 0.000 1.049 161 K CA 1.479 57.932 56.287 0.277 0.000 0.931 161 K CB -0.022 32.624 32.500 0.243 0.000 0.714 161 K HN 0.228 nan 8.250 nan 0.000 0.440 162 A N 0.930 123.855 122.820 0.176 0.000 1.902 162 A HA -0.148 4.172 4.320 0.001 0.000 0.217 162 A C 2.002 179.720 177.584 0.224 0.000 1.181 162 A CA 1.328 53.497 52.037 0.220 0.000 0.623 162 A CB -0.576 18.596 19.000 0.287 0.000 0.818 162 A HN 0.267 nan 8.150 nan 0.000 0.443 163 L N -1.318 120.047 121.223 0.236 0.000 2.017 163 L HA -0.160 4.181 4.340 0.001 0.000 0.208 163 L C 2.710 179.629 176.870 0.081 0.000 1.073 163 L CA 2.345 57.274 54.840 0.148 0.000 0.745 163 L CB -0.612 41.514 42.059 0.112 0.000 0.894 163 L HN 0.565 nan 8.230 nan 0.000 0.432 164 M N -1.103 118.558 119.600 0.102 0.000 2.117 164 M HA -0.278 4.202 4.480 0.001 0.000 0.262 164 M C 2.305 178.676 176.300 0.118 0.000 1.065 164 M CA 1.691 57.067 55.300 0.126 0.000 1.114 164 M CB -0.142 32.582 32.600 0.207 0.000 1.361 164 M HN 0.257 nan 8.290 nan 0.000 0.408 165 Q N -0.029 119.837 119.800 0.111 0.000 2.181 165 Q HA -0.198 4.143 4.340 0.001 0.000 0.205 165 Q C 2.081 178.113 176.000 0.054 0.000 0.980 165 Q CA 1.652 57.503 55.803 0.079 0.000 0.862 165 Q CB -0.353 28.422 28.738 0.063 0.000 0.905 165 Q HN 0.573 nan 8.270 nan 0.000 0.429 166 L N -0.236 121.010 121.223 0.038 0.000 2.044 166 L HA -0.142 4.199 4.340 0.001 0.000 0.205 166 L C 2.439 179.352 176.870 0.072 0.000 1.075 166 L CA 1.177 56.039 54.840 0.037 0.000 0.747 166 L CB -0.616 41.431 42.059 -0.020 0.000 0.903 166 L HN 0.229 nan 8.230 nan 0.000 0.435 167 T N -0.702 113.891 114.554 0.066 0.000 2.635 167 T HA -0.250 4.101 4.350 0.001 0.000 0.267 167 T C 1.874 176.623 174.700 0.081 0.000 1.040 167 T CA 2.299 64.444 62.100 0.074 0.000 1.156 167 T CB -0.542 68.370 68.868 0.073 0.000 0.863 167 T HN 0.575 nan 8.240 nan 0.000 0.430 168 T N 0.507 115.111 114.554 0.083 0.000 2.849 168 T HA -0.079 4.271 4.350 0.001 0.000 0.270 168 T C 1.748 176.500 174.700 0.087 0.000 1.066 168 T CA 0.844 62.990 62.100 0.075 0.000 1.130 168 T CB -0.226 68.677 68.868 0.058 0.000 0.864 168 T HN 0.152 nan 8.240 nan 0.000 0.481 169 K N 1.207 121.659 120.400 0.086 0.000 2.555 169 K HA 0.339 4.660 4.320 0.001 0.000 0.193 169 K C 2.026 178.679 176.600 0.089 0.000 1.032 169 K CA 0.766 57.109 56.287 0.094 0.000 1.004 169 K CB -0.312 32.239 32.500 0.086 0.000 0.804 169 K HN 0.599 nan 8.250 nan 0.000 0.496 170 A N 0.640 123.511 122.820 0.085 0.000 2.220 170 A HA -0.018 4.302 4.320 0.001 0.000 0.211 170 A C 1.872 179.488 177.584 0.054 0.000 1.176 170 A CA 0.749 52.823 52.037 0.063 0.000 0.834 170 A CB -0.197 18.845 19.000 0.070 0.000 0.868 170 A HN 0.313 nan 8.150 nan 0.000 0.488 171 T N -2.766 111.844 114.554 0.094 0.000 3.081 171 T HA -0.072 4.278 4.350 0.001 0.000 0.255 171 T C 1.635 176.426 174.700 0.151 0.000 1.113 171 T CA 1.520 63.692 62.100 0.119 0.000 1.082 171 T CB -0.830 68.126 68.868 0.147 0.000 0.939 171 T HN 0.457 nan 8.240 nan 0.000 0.506 172 T N -0.742 113.895 114.554 0.138 0.000 3.113 172 T HA 0.039 4.389 4.350 0.001 0.000 0.263 172 T C 1.812 176.440 174.700 -0.119 0.000 1.143 172 T CA 0.271 62.367 62.100 -0.006 0.000 1.090 172 T CB -0.220 68.664 68.868 0.027 0.000 0.922 172 T HN 0.220 nan 8.240 nan 0.000 0.521 173 Q N 0.625 120.377 119.800 -0.080 0.000 2.339 173 Q HA 0.212 4.553 4.340 0.001 0.000 0.205 173 Q C 2.354 178.283 176.000 -0.118 0.000 0.925 173 Q CA 0.677 56.398 55.803 -0.137 0.000 0.898 173 Q CB -0.144 28.478 28.738 -0.193 0.000 1.013 173 Q HN 0.797 nan 8.270 nan 0.000 0.504 174 I N -1.186 119.345 120.570 -0.066 0.000 2.233 174 I HA 0.077 4.248 4.170 0.001 0.000 0.243 174 I C 1.087 177.177 176.117 -0.045 0.000 1.093 174 I CA 0.720 61.994 61.300 -0.043 0.000 1.380 174 I CB -0.633 37.366 38.000 -0.002 0.000 1.067 174 I HN -0.142 nan 8.210 nan 0.000 0.413 175 A N 2.625 125.416 122.820 -0.048 0.000 2.395 175 A HA 0.553 4.874 4.320 0.001 0.000 0.286 175 A C -1.890 175.624 177.584 -0.116 0.000 1.193 175 A CA -1.032 50.969 52.037 -0.061 0.000 0.852 175 A CB -1.190 17.786 19.000 -0.040 0.000 1.118 175 A HN 0.286 nan 8.150 nan 0.000 0.524 176 P HA 0.000 nan 4.420 nan 0.000 0.216 176 P CA 0.000 63.050 63.100 -0.083 0.000 0.800 176 P CB 0.000 31.669 31.700 -0.052 0.000 0.726