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 3gaq_1_A DATA FIRST_RESID 0 DATA SEQUENCE ANQPDWADEA ANGAHQDAWK SLKARVENVY YMVKATYKND PVWGNDFTcV DATA SEQUENCE GVMANDVNED EKSIQAEFLF MNNADTNMQF ATEKVTAVKM YGYNRENAFR DATA SEQUENCE YETEDGQVFT DVIAYSDDNc DVIYVPGTDG NEEGYELWTT DYDNIPANcL DATA SEQUENCE NKFNEYAVGR ETRDVFTSAc LE 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 0 A HA 0.000 nan 4.320 nan 0.000 0.244 0 A C 0.000 177.559 177.584 -0.042 0.000 1.274 0 A CA 0.000 52.021 52.037 -0.027 0.000 0.836 0 A CB 0.000 18.977 19.000 -0.038 0.000 0.831 1 N N 0.664 119.317 118.700 -0.079 0.000 2.726 1 N HA -0.161 4.620 4.740 0.068 0.000 0.253 1 N C -0.307 175.094 175.510 -0.182 0.000 1.059 1 N CA 1.259 54.255 53.050 -0.089 0.000 0.701 1 N CB -0.627 37.846 38.487 -0.023 0.000 0.899 1 N HN 0.968 nan 8.380 nan 0.000 0.548 2 Q N -1.420 118.173 119.800 -0.345 0.000 2.501 2 Q HA 0.732 5.113 4.340 0.068 0.000 0.288 2 Q C -3.179 172.394 176.000 -0.711 0.000 1.051 2 Q CA -1.632 53.743 55.803 -0.714 0.000 0.788 2 Q CB 1.623 29.740 28.738 -1.035 0.000 1.469 2 Q HN -0.115 nan 8.270 nan 0.000 0.416 3 P HA 0.170 nan 4.420 nan 0.000 0.274 3 P C -0.466 176.274 177.300 -0.934 0.000 1.231 3 P CA -0.284 62.163 63.100 -1.087 0.000 0.790 3 P CB 0.558 31.089 31.700 -1.949 0.000 0.951 4 D N 0.233 120.297 120.400 -0.560 0.000 2.263 4 D HA -0.126 4.555 4.640 0.068 0.000 0.208 4 D C 1.513 177.682 176.300 -0.218 0.000 0.971 4 D CA 0.970 54.796 54.000 -0.290 0.000 0.867 4 D CB -0.297 40.436 40.800 -0.111 0.000 0.929 4 D HN 0.616 nan 8.370 nan 0.000 0.492 5 W N 0.585 121.759 121.300 -0.209 0.000 2.678 5 W HA 0.300 4.987 4.660 0.045 0.000 0.256 5 W C 0.370 176.842 176.519 -0.077 0.000 1.280 5 W CA -0.024 57.194 57.345 -0.210 0.000 1.345 5 W CB -0.403 28.659 29.460 -0.662 0.000 1.118 5 W HN -0.137 nan 8.180 nan 0.000 0.629 6 A N 2.714 125.380 122.820 -0.257 0.000 2.906 6 A HA 0.113 4.474 4.320 0.068 0.000 0.289 6 A C -0.752 176.926 177.584 0.157 0.000 1.675 6 A CA 0.519 52.588 52.037 0.053 0.000 1.372 6 A CB -0.754 18.023 19.000 -0.373 0.000 1.091 6 A HN 0.210 nan 8.150 nan 0.000 0.579 7 D N 1.959 122.516 120.400 0.262 0.000 2.328 7 D HA 0.084 4.765 4.640 0.068 0.000 0.243 7 D C 0.644 176.947 176.300 0.004 0.000 1.324 7 D CA -0.359 53.686 54.000 0.076 0.000 0.966 7 D CB 0.686 41.524 40.800 0.063 0.000 1.324 7 D HN 0.560 nan 8.370 nan 0.000 0.549 8 E N 2.461 122.460 120.200 -0.336 0.000 2.085 8 E HA -0.196 4.195 4.350 0.068 0.000 0.194 8 E C 1.687 178.177 176.600 -0.182 0.000 0.994 8 E CA 1.495 57.585 56.400 -0.517 0.000 0.801 8 E CB 0.268 29.408 29.700 -0.933 0.000 0.743 8 E HN 0.506 nan 8.360 nan 0.000 0.453 9 A N 1.023 123.767 122.820 -0.127 0.000 1.877 9 A HA -0.121 4.240 4.320 0.068 0.000 0.216 9 A C 2.376 179.956 177.584 -0.006 0.000 1.186 9 A CA 1.941 53.944 52.037 -0.057 0.000 0.620 9 A CB -0.826 18.148 19.000 -0.044 0.000 0.822 9 A HN 0.422 nan 8.150 nan 0.000 0.443 10 A N -0.205 122.630 122.820 0.024 0.000 1.872 10 A HA -0.120 4.241 4.320 0.068 0.000 0.214 10 A C 1.765 179.426 177.584 0.129 0.000 1.187 10 A CA 1.663 53.747 52.037 0.078 0.000 0.614 10 A CB -0.514 18.544 19.000 0.097 0.000 0.826 10 A HN 0.688 nan 8.150 nan 0.000 0.442 11 N N -1.296 117.501 118.700 0.161 0.000 2.197 11 N HA 0.139 4.920 4.740 0.068 0.000 0.201 11 N C 1.549 177.186 175.510 0.212 0.000 1.148 11 N CA 0.349 53.554 53.050 0.260 0.000 0.883 11 N CB 0.246 38.947 38.487 0.357 0.000 1.012 11 N HN 0.412 nan 8.380 nan 0.000 0.507 12 G N 1.192 110.071 108.800 0.131 0.000 2.475 12 G HA2 -0.269 3.732 3.960 0.068 0.000 0.220 12 G HA3 -0.269 3.732 3.960 0.068 0.000 0.220 12 G C 1.535 176.459 174.900 0.040 0.000 1.125 12 G CA 0.940 46.122 45.100 0.137 0.000 0.755 12 G HN 0.352 nan 8.290 nan 0.000 0.565 13 A N -0.147 122.612 122.820 -0.103 0.000 2.121 13 A HA 0.061 4.421 4.320 0.068 0.000 0.218 13 A C 1.606 178.967 177.584 -0.371 0.000 1.154 13 A CA 1.222 53.105 52.037 -0.257 0.000 0.679 13 A CB -0.381 18.392 19.000 -0.379 0.000 0.795 13 A HN 0.573 nan 8.150 nan 0.000 0.458 14 H N -1.779 117.305 119.070 0.024 0.000 2.486 14 H HA 0.345 4.941 4.556 0.066 0.000 0.284 14 H C -0.022 175.245 175.328 -0.102 0.000 1.103 14 H CA -0.039 55.940 56.048 -0.115 0.000 1.089 14 H CB 0.402 30.059 29.762 -0.176 0.000 1.603 14 H HN 0.476 nan 8.280 nan 0.000 0.557 15 Q N 0.882 120.730 119.800 0.081 0.000 2.227 15 Q HA 0.064 4.444 4.340 0.068 0.000 0.332 15 Q C -0.848 175.197 176.000 0.075 0.000 0.878 15 Q CA -0.228 55.630 55.803 0.091 0.000 1.120 15 Q CB 1.000 29.866 28.738 0.213 0.000 1.315 15 Q HN 0.206 nan 8.270 nan 0.000 0.414 16 D N 0.111 120.538 120.400 0.046 0.000 2.479 16 D HA 0.264 4.944 4.640 0.068 0.000 0.218 16 D C 0.775 177.126 176.300 0.085 0.000 1.131 16 D CA -0.146 53.899 54.000 0.075 0.000 0.916 16 D CB 1.064 41.897 40.800 0.055 0.000 1.022 16 D HN 0.356 nan 8.370 nan 0.000 0.515 17 A N 4.681 127.575 122.820 0.124 0.000 1.908 17 A HA -0.169 4.192 4.320 0.068 0.000 0.218 17 A C 2.091 179.889 177.584 0.357 0.000 1.181 17 A CA 0.794 52.981 52.037 0.250 0.000 0.627 17 A CB -0.967 18.195 19.000 0.271 0.000 0.818 17 A HN 0.811 nan 8.150 nan 0.000 0.445 18 W N 0.641 121.981 121.300 0.066 0.000 2.358 18 W HA -0.185 4.512 4.660 0.061 0.000 0.303 18 W C 2.159 178.677 176.519 -0.002 0.000 1.208 18 W CA 1.716 59.071 57.345 0.015 0.000 1.274 18 W CB -0.053 29.407 29.460 0.001 0.000 1.138 18 W HN 0.378 nan 8.180 nan 0.000 0.515 19 K N 0.228 120.588 120.400 -0.067 0.000 2.147 19 K HA -0.177 4.184 4.320 0.068 0.000 0.205 19 K C 2.269 178.750 176.600 -0.199 0.000 1.049 19 K CA 1.678 57.839 56.287 -0.210 0.000 0.936 19 K CB -0.352 32.099 32.500 -0.081 0.000 0.722 19 K HN -0.073 nan 8.250 nan 0.000 0.446 20 S N 0.697 116.350 115.700 -0.078 0.000 2.368 20 S HA -0.005 4.505 4.470 0.068 0.000 0.224 20 S C 1.764 176.242 174.600 -0.204 0.000 1.029 20 S CA 0.784 58.936 58.200 -0.079 0.000 0.988 20 S CB -0.140 63.100 63.200 0.066 0.000 0.838 20 S HN 0.284 nan 8.310 nan 0.000 0.462 21 L N 1.034 122.137 121.223 -0.200 0.000 2.042 21 L HA -0.150 4.230 4.340 0.068 0.000 0.210 21 L C 2.483 179.074 176.870 -0.467 0.000 1.076 21 L CA 1.364 55.964 54.840 -0.400 0.000 0.749 21 L CB -0.445 41.442 42.059 -0.286 0.000 0.893 21 L HN 0.281 nan 8.230 nan 0.000 0.432 22 K N -0.259 119.776 120.400 -0.609 0.000 2.155 22 K HA -0.058 4.303 4.320 0.068 0.000 0.203 22 K C 2.187 178.600 176.600 -0.312 0.000 1.052 22 K CA 1.011 56.972 56.287 -0.542 0.000 0.948 22 K CB -0.105 31.973 32.500 -0.702 0.000 0.728 22 K HN 0.250 nan 8.250 nan 0.000 0.448 23 A N 1.816 124.479 122.820 -0.262 0.000 1.948 23 A HA -0.203 4.158 4.320 0.068 0.000 0.220 23 A C 2.023 179.580 177.584 -0.045 0.000 1.177 23 A CA 1.399 53.374 52.037 -0.102 0.000 0.636 23 A CB -0.419 18.565 19.000 -0.027 0.000 0.815 23 A HN 0.234 nan 8.150 nan 0.000 0.449 24 R N -0.829 119.533 120.500 -0.230 0.000 2.241 24 R HA -0.020 4.361 4.340 0.068 0.000 0.224 24 R C 1.746 177.993 176.300 -0.089 0.000 1.101 24 R CA 1.003 57.011 56.100 -0.154 0.000 0.995 24 R CB -0.311 29.793 30.300 -0.327 0.000 0.870 24 R HN 0.429 nan 8.270 nan 0.000 0.463 25 V N 0.250 120.093 119.914 -0.118 0.000 2.407 25 V HA -0.152 4.009 4.120 0.068 0.000 0.245 25 V C 1.572 177.638 176.094 -0.046 0.000 1.041 25 V CA 1.662 63.908 62.300 -0.090 0.000 1.040 25 V CB -0.152 31.604 31.823 -0.112 0.000 0.671 25 V HN 0.184 nan 8.190 nan 0.000 0.455 26 E N -0.069 120.112 120.200 -0.031 0.000 2.299 26 E HA 0.077 4.467 4.350 0.068 0.000 0.193 26 E C 0.458 177.068 176.600 0.016 0.000 0.998 26 E CA 0.327 56.722 56.400 -0.008 0.000 0.851 26 E CB 0.124 29.819 29.700 -0.010 0.000 0.795 26 E HN 0.518 nan 8.360 nan 0.000 0.492 27 N N -0.536 118.195 118.700 0.052 0.000 2.264 27 N HA 0.194 4.975 4.740 0.068 0.000 0.288 27 N C -1.150 174.402 175.510 0.069 0.000 1.094 27 N CA -0.531 52.547 53.050 0.048 0.000 0.817 27 N CB 2.518 41.023 38.487 0.029 0.000 1.604 27 N HN -0.243 nan 8.380 nan 0.000 0.473 28 V N 2.243 122.137 119.914 -0.034 0.000 2.599 28 V HA 0.018 4.179 4.120 0.068 0.000 0.300 28 V C -0.410 175.512 176.094 -0.287 0.000 1.034 28 V CA 0.421 62.615 62.300 -0.177 0.000 1.115 28 V CB -0.740 30.880 31.823 -0.338 0.000 0.934 28 V HN 0.460 nan 8.190 nan 0.000 0.485 29 Y N 3.864 123.949 120.300 -0.358 0.000 2.387 29 Y HA 0.639 5.231 4.550 0.070 0.000 0.336 29 Y C -0.256 175.463 175.900 -0.301 0.000 1.067 29 Y CA -0.710 57.286 58.100 -0.173 0.000 1.114 29 Y CB 1.685 40.204 38.460 0.100 0.000 1.208 29 Y HN 0.543 nan 8.280 nan 0.000 0.458 30 Y N 2.368 122.770 120.300 0.169 0.000 2.446 30 Y HA 0.408 4.998 4.550 0.068 0.000 0.345 30 Y C -0.013 175.771 175.900 -0.194 0.000 0.984 30 Y CA -1.253 56.759 58.100 -0.146 0.000 1.058 30 Y CB 1.682 39.885 38.460 -0.428 0.000 1.220 30 Y HN 0.439 nan 8.280 nan 0.000 0.455 31 M N 4.837 124.136 119.600 -0.502 0.000 2.201 31 M HA 0.181 4.701 4.480 0.068 0.000 0.345 31 M C 0.376 176.461 176.300 -0.357 0.000 1.352 31 M CA -0.321 54.410 55.300 -0.949 0.000 1.218 31 M CB 0.340 32.039 32.600 -1.502 0.000 1.512 31 M HN 0.876 nan 8.290 nan 0.000 0.447 32 V N 2.610 122.386 119.914 -0.230 0.000 2.407 32 V HA 0.110 4.270 4.120 0.068 0.000 0.245 32 V C 0.595 176.591 176.094 -0.164 0.000 1.041 32 V CA 1.070 63.308 62.300 -0.104 0.000 1.040 32 V CB -0.527 31.263 31.823 -0.056 0.000 0.671 32 V HN 0.753 nan 8.190 nan 0.000 0.455 33 K N -0.139 120.106 120.400 -0.259 0.000 2.482 33 K HA 0.859 5.220 4.320 0.068 0.000 0.257 33 K C -0.859 175.684 176.600 -0.095 0.000 0.969 33 K CA -0.061 56.109 56.287 -0.195 0.000 0.842 33 K CB 2.545 34.897 32.500 -0.246 0.000 1.359 33 K HN 0.476 nan 8.250 nan 0.000 0.441 34 A N -0.253 122.621 122.820 0.089 0.000 2.583 34 A HA 0.562 4.923 4.320 0.068 0.000 0.289 34 A C -0.026 177.761 177.584 0.339 0.000 1.151 34 A CA -0.468 51.742 52.037 0.288 0.000 0.695 34 A CB 1.308 20.351 19.000 0.073 0.000 1.290 34 A HN 0.749 nan 8.150 nan 0.000 0.419 35 T N -2.636 112.193 114.554 0.458 0.000 3.044 35 T HA 0.462 4.852 4.350 0.068 0.000 0.260 35 T C -0.022 174.880 174.700 0.338 0.000 1.019 35 T CA 0.758 63.066 62.100 0.346 0.000 0.921 35 T CB -0.710 68.367 68.868 0.348 0.000 1.053 35 T HN 1.355 nan 8.240 nan 0.000 0.533 36 Y N -0.013 120.379 120.300 0.155 0.000 2.638 36 Y HA 0.730 5.338 4.550 0.097 0.000 0.339 36 Y C 0.409 176.340 175.900 0.052 0.000 1.084 36 Y CA -1.784 56.393 58.100 0.129 0.000 1.068 36 Y CB 1.538 40.107 38.460 0.181 0.000 1.294 36 Y HN -0.041 nan 8.280 nan 0.000 0.480 37 K N -0.355 120.030 120.400 -0.025 0.000 2.450 37 K HA 0.378 4.738 4.320 0.068 0.000 0.206 37 K C -0.859 175.791 176.600 0.083 0.000 1.148 37 K CA -0.160 56.004 56.287 -0.205 0.000 1.014 37 K CB 0.519 32.930 32.500 -0.148 0.000 0.966 37 K HN 0.466 nan 8.250 nan 0.000 0.566 38 N N 1.897 120.776 118.700 0.298 0.000 2.442 38 N HA 0.217 4.998 4.740 0.068 0.000 0.274 38 N C -1.904 173.823 175.510 0.362 0.000 1.002 38 N CA -0.300 52.933 53.050 0.304 0.000 0.910 38 N CB 2.047 40.633 38.487 0.166 0.000 1.244 38 N HN 0.159 nan 8.380 nan 0.000 0.492 39 D N 0.927 121.459 120.400 0.220 0.000 2.575 39 D HA 0.419 5.100 4.640 0.068 0.000 0.236 39 D C -1.670 174.423 176.300 -0.345 0.000 1.075 39 D CA -1.953 51.997 54.000 -0.084 0.000 0.860 39 D CB 2.553 43.159 40.800 -0.323 0.000 1.475 39 D HN 0.131 nan 8.370 nan 0.000 0.474 40 P HA -0.071 nan 4.420 nan 0.000 0.223 40 P C 0.939 177.754 177.300 -0.809 0.000 1.151 40 P CA 0.514 63.232 63.100 -0.636 0.000 0.787 40 P CB 0.511 31.666 31.700 -0.908 0.000 0.788 41 V N -2.006 117.253 119.914 -1.092 0.000 2.581 41 V HA 0.006 4.167 4.120 0.068 0.000 0.240 41 V C 2.319 177.823 176.094 -0.984 0.000 1.054 41 V CA 1.131 62.722 62.300 -1.183 0.000 1.076 41 V CB -1.212 29.569 31.823 -1.738 0.000 0.748 41 V HN 0.050 nan 8.190 nan 0.000 0.474 42 W N 0.547 121.379 121.300 -0.781 0.000 2.443 42 W HA 0.435 5.176 4.660 0.135 0.000 0.296 42 W C 1.362 177.594 176.519 -0.478 0.000 1.202 42 W CA 0.767 57.619 57.345 -0.822 0.000 1.312 42 W CB -0.112 28.564 29.460 -1.306 0.000 1.120 42 W HN 0.436 nan 8.180 nan 0.000 0.536 43 G N -0.195 108.525 108.800 -0.135 0.000 2.353 43 G HA2 -0.158 3.843 3.960 0.068 0.000 0.615 43 G HA3 -0.158 3.843 3.960 0.068 0.000 0.615 43 G C -1.143 173.842 174.900 0.141 0.000 1.280 43 G CA -1.094 44.011 45.100 0.008 0.000 1.000 43 G HN -0.052 nan 8.290 nan 0.000 0.516 44 N N 0.976 119.749 118.700 0.123 0.000 2.529 44 N HA 0.417 5.198 4.740 0.068 0.000 0.278 44 N C 0.262 175.855 175.510 0.138 0.000 1.146 44 N CA 0.752 53.880 53.050 0.130 0.000 0.980 44 N CB 1.301 39.833 38.487 0.074 0.000 1.124 44 N HN 0.903 nan 8.380 nan 0.000 0.458 45 D N 1.186 121.643 120.400 0.095 0.000 2.735 45 D HA -0.216 4.465 4.640 0.068 0.000 0.235 45 D C -0.819 175.483 176.300 0.003 0.000 1.175 45 D CA 0.575 54.569 54.000 -0.010 0.000 0.683 45 D CB -1.411 39.383 40.800 -0.010 0.000 1.008 45 D HN 0.429 nan 8.370 nan 0.000 0.416 46 F N -0.711 119.220 119.950 -0.032 0.000 2.375 46 F HA 0.742 5.318 4.527 0.082 0.000 0.333 46 F C 0.668 176.412 175.800 -0.093 0.000 1.104 46 F CA 0.032 58.016 58.000 -0.026 0.000 1.149 46 F CB 1.298 40.313 39.000 0.024 0.000 1.190 46 F HN 0.069 nan 8.300 nan 0.000 0.533 47 T N -1.918 112.667 114.554 0.052 0.000 2.816 47 T HA 0.379 4.770 4.350 0.068 0.000 0.299 47 T C -0.552 174.153 174.700 0.008 0.000 1.230 47 T CA -0.695 61.358 62.100 -0.077 0.000 1.007 47 T CB 0.828 69.614 68.868 -0.136 0.000 1.289 47 T HN 1.290 nan 8.240 nan 0.000 0.508 48 c N 0.503 119.069 118.600 -0.057 0.000 4.365 48 c HA -0.082 4.529 4.570 0.068 0.000 0.299 48 c C 0.617 174.909 174.090 0.337 0.000 1.409 48 c CA -0.019 56.300 56.329 -0.017 0.000 2.007 48 c CB -3.195 39.171 42.510 -0.240 0.000 1.264 48 c HN 0.863 nan 8.230 nan 0.000 0.777 49 V N 0.844 120.865 119.914 0.179 0.000 2.498 49 V HA 0.729 4.890 4.120 0.068 0.000 0.279 49 V C 0.984 177.087 176.094 0.014 0.000 1.048 49 V CA 1.145 63.448 62.300 0.006 0.000 0.967 49 V CB 1.642 33.133 31.823 -0.553 0.000 0.988 49 V HN 0.792 nan 8.190 nan 0.000 0.473 50 G N 2.641 111.526 108.800 0.141 0.000 2.682 50 G HA2 0.695 4.695 3.960 0.068 0.000 0.290 50 G HA3 0.695 4.695 3.960 0.068 0.000 0.290 50 G C -1.792 173.263 174.900 0.258 0.000 1.425 50 G CA -0.523 44.622 45.100 0.074 0.000 0.807 50 G HN 0.766 nan 8.290 nan 0.000 0.482 51 V N 0.412 120.402 119.914 0.126 0.000 3.120 51 V HA 0.879 5.040 4.120 0.068 0.000 0.303 51 V C -1.090 174.963 176.094 -0.068 0.000 1.238 51 V CA -0.846 61.480 62.300 0.043 0.000 1.008 51 V CB 2.174 34.032 31.823 0.058 0.000 1.064 51 V HN 1.223 nan 8.190 nan 0.000 0.434 52 M N 4.409 123.934 119.600 -0.125 0.000 2.520 52 M HA 0.998 5.519 4.480 0.068 0.000 0.283 52 M C -1.100 175.116 176.300 -0.141 0.000 1.237 52 M CA -0.642 54.599 55.300 -0.100 0.000 0.885 52 M CB 2.023 34.594 32.600 -0.048 0.000 1.727 52 M HN 0.975 nan 8.290 nan 0.000 0.468 53 A N 1.705 124.453 122.820 -0.121 0.000 2.469 53 A HA 0.983 5.344 4.320 0.068 0.000 0.299 53 A C -1.325 176.203 177.584 -0.092 0.000 1.098 53 A CA -0.596 51.357 52.037 -0.139 0.000 0.737 53 A CB 2.052 20.942 19.000 -0.182 0.000 1.312 53 A HN 0.893 nan 8.150 nan 0.000 0.414 54 N N -0.548 118.105 118.700 -0.078 0.000 3.179 54 N HA 0.390 5.171 4.740 0.068 0.000 0.250 54 N C -1.627 173.865 175.510 -0.029 0.000 1.507 54 N CA 0.608 53.629 53.050 -0.047 0.000 0.883 54 N CB 1.571 40.038 38.487 -0.033 0.000 1.435 54 N HN 0.745 nan 8.380 nan 0.000 0.532 55 D N 0.134 120.527 120.400 -0.012 0.000 2.737 55 D HA -0.130 4.551 4.640 0.068 0.000 0.243 55 D C -1.112 175.206 176.300 0.030 0.000 1.109 55 D CA 0.427 54.430 54.000 0.005 0.000 0.702 55 D CB -1.111 39.689 40.800 0.001 0.000 1.068 55 D HN 0.259 nan 8.370 nan 0.000 0.432 56 V N 1.869 121.807 119.914 0.040 0.000 2.493 56 V HA 0.058 4.219 4.120 0.068 0.000 0.292 56 V C 1.034 177.208 176.094 0.134 0.000 1.016 56 V CA 0.253 62.618 62.300 0.109 0.000 1.097 56 V CB 0.941 32.806 31.823 0.069 0.000 0.947 56 V HN 0.428 nan 8.190 nan 0.000 0.479 57 N N 4.709 123.516 118.700 0.178 0.000 2.626 57 N HA 0.195 4.975 4.740 0.068 0.000 0.249 57 N C 0.867 176.396 175.510 0.033 0.000 1.021 57 N CA -0.464 52.630 53.050 0.073 0.000 0.886 57 N CB 1.467 39.956 38.487 0.003 0.000 1.149 57 N HN 0.578 nan 8.380 nan 0.000 0.517 58 E N 1.672 121.920 120.200 0.079 0.000 2.110 58 E HA -0.144 4.246 4.350 0.068 0.000 0.193 58 E C 0.384 176.890 176.600 -0.156 0.000 0.988 58 E CA 1.122 57.543 56.400 0.035 0.000 0.804 58 E CB 0.324 30.094 29.700 0.116 0.000 0.745 58 E HN 0.645 nan 8.360 nan 0.000 0.458 59 D N 0.900 121.236 120.400 -0.106 0.000 2.097 59 D HA -0.153 4.528 4.640 0.068 0.000 0.195 59 D C 1.608 177.795 176.300 -0.188 0.000 0.989 59 D CA 1.051 54.977 54.000 -0.123 0.000 0.827 59 D CB -0.096 40.659 40.800 -0.075 0.000 0.966 59 D HN 0.373 nan 8.370 nan 0.000 0.456 60 E N 0.404 120.483 120.200 -0.201 0.000 2.371 60 E HA 0.012 4.403 4.350 0.068 0.000 0.194 60 E C -0.001 176.356 176.600 -0.404 0.000 1.012 60 E CA -0.075 56.185 56.400 -0.232 0.000 0.860 60 E CB 0.185 29.789 29.700 -0.159 0.000 0.811 60 E HN 0.153 nan 8.360 nan 0.000 0.502 61 K N 1.256 121.242 120.400 -0.690 0.000 3.244 61 K HA -0.156 4.204 4.320 0.068 0.000 0.270 61 K C -0.811 175.291 176.600 -0.831 0.000 1.016 61 K CA 0.551 55.954 56.287 -1.473 0.000 0.754 61 K CB -1.576 30.179 32.500 -1.243 0.000 1.326 61 K HN 0.253 nan 8.250 nan 0.000 0.465 62 S N -0.410 115.081 115.700 -0.348 0.000 2.599 62 S HA 0.869 5.380 4.470 0.068 0.000 0.287 62 S C -0.402 174.278 174.600 0.133 0.000 1.105 62 S CA -1.006 57.162 58.200 -0.053 0.000 0.899 62 S CB 2.252 65.397 63.200 -0.091 0.000 1.100 62 S HN 0.363 nan 8.310 nan 0.000 0.482 63 I N -1.667 118.940 120.570 0.061 0.000 3.174 63 I HA 0.624 4.835 4.170 0.068 0.000 0.313 63 I C -1.059 175.038 176.117 -0.034 0.000 1.155 63 I CA -0.988 60.323 61.300 0.020 0.000 0.977 63 I CB 1.584 39.561 38.000 -0.038 0.000 1.248 63 I HN 0.542 nan 8.210 nan 0.000 0.453 64 Q N 1.894 121.671 119.800 -0.040 0.000 2.290 64 Q HA 0.743 5.124 4.340 0.068 0.000 0.259 64 Q C -0.862 175.078 176.000 -0.100 0.000 0.941 64 Q CA -0.579 55.198 55.803 -0.043 0.000 0.912 64 Q CB 1.952 30.680 28.738 -0.017 0.000 1.244 64 Q HN 0.925 nan 8.270 nan 0.000 0.441 65 A N 3.344 126.078 122.820 -0.144 0.000 2.304 65 A HA 0.513 4.873 4.320 0.068 0.000 0.323 65 A C -0.409 176.969 177.584 -0.343 0.000 1.195 65 A CA -0.638 51.193 52.037 -0.343 0.000 0.826 65 A CB 0.830 19.490 19.000 -0.567 0.000 1.184 65 A HN 0.531 nan 8.150 nan 0.000 0.496 66 E N 2.172 122.188 120.200 -0.306 0.000 2.113 66 E HA 0.422 4.812 4.350 0.068 0.000 0.273 66 E C -1.369 175.156 176.600 -0.125 0.000 0.924 66 E CA 0.067 56.406 56.400 -0.103 0.000 0.764 66 E CB 1.115 30.833 29.700 0.029 0.000 1.104 66 E HN 0.501 nan 8.360 nan 0.000 0.406 67 F N 2.258 122.392 119.950 0.308 0.000 2.397 67 F HA 0.412 4.986 4.527 0.079 0.000 0.331 67 F C 0.657 176.647 175.800 0.317 0.000 1.090 67 F CA -1.074 57.139 58.000 0.354 0.000 1.065 67 F CB 0.947 40.222 39.000 0.460 0.000 1.184 67 F HN 0.219 nan 8.300 nan 0.000 0.499 68 L N 1.648 123.089 121.223 0.363 0.000 2.330 68 L HA 0.929 5.310 4.340 0.068 0.000 0.271 68 L C -1.074 175.908 176.870 0.187 0.000 1.013 68 L CA -1.041 53.748 54.840 -0.086 0.000 0.816 68 L CB 1.941 43.857 42.059 -0.238 0.000 1.287 68 L HN 0.721 nan 8.230 nan 0.000 0.435 69 F N -0.362 119.523 119.950 -0.109 0.000 2.829 69 F HA 0.677 5.256 4.527 0.086 0.000 0.319 69 F C -1.508 174.260 175.800 -0.054 0.000 1.153 69 F CA -1.124 56.856 58.000 -0.034 0.000 0.912 69 F CB 1.630 40.637 39.000 0.011 0.000 1.292 69 F HN 0.656 nan 8.300 nan 0.000 0.447 70 M N 3.052 122.761 119.600 0.182 0.000 2.326 70 M HA 0.578 5.098 4.480 0.068 0.000 0.292 70 M C -1.867 174.557 176.300 0.207 0.000 1.081 70 M CA -0.276 55.067 55.300 0.073 0.000 0.919 70 M CB 1.971 34.551 32.600 -0.034 0.000 1.634 70 M HN 0.969 nan 8.290 nan 0.000 0.451 71 N N 1.022 119.833 118.700 0.185 0.000 3.243 71 N HA 0.388 5.169 4.740 0.068 0.000 0.280 71 N C -0.609 174.961 175.510 0.101 0.000 1.545 71 N CA -0.791 52.364 53.050 0.175 0.000 0.854 71 N CB 0.189 38.821 38.487 0.242 0.000 1.612 71 N HN 0.566 nan 8.380 nan 0.000 0.577 72 N N -1.055 117.695 118.700 0.084 0.000 2.521 72 N HA 0.064 4.845 4.740 0.068 0.000 0.188 72 N C 0.726 176.268 175.510 0.053 0.000 1.146 72 N CA 0.599 53.681 53.050 0.052 0.000 0.893 72 N CB -0.438 38.073 38.487 0.040 0.000 0.975 72 N HN 0.649 nan 8.380 nan 0.000 0.451 73 A N -0.793 122.072 122.820 0.075 0.000 2.167 73 A HA 0.039 4.400 4.320 0.068 0.000 0.214 73 A C 0.488 178.106 177.584 0.056 0.000 1.151 73 A CA 0.538 52.617 52.037 0.070 0.000 0.735 73 A CB -0.010 19.048 19.000 0.097 0.000 0.802 73 A HN 0.441 nan 8.150 nan 0.000 0.467 74 D N -4.139 116.288 120.400 0.046 0.000 2.648 74 D HA 0.158 4.839 4.640 0.068 0.000 0.244 74 D C 0.002 176.306 176.300 0.006 0.000 1.244 74 D CA -0.019 53.996 54.000 0.024 0.000 0.772 74 D CB 1.075 41.888 40.800 0.022 0.000 1.379 74 D HN -0.097 nan 8.370 nan 0.000 0.428 75 T N 0.733 115.285 114.554 -0.003 0.000 2.978 75 T HA 0.078 4.469 4.350 0.068 0.000 0.262 75 T C 0.796 175.477 174.700 -0.030 0.000 1.063 75 T CA 0.550 62.642 62.100 -0.014 0.000 1.140 75 T CB 0.020 68.881 68.868 -0.011 0.000 0.886 75 T HN 0.256 nan 8.240 nan 0.000 0.470 76 N N 0.424 119.105 118.700 -0.032 0.000 2.671 76 N HA 0.362 5.143 4.740 0.068 0.000 0.303 76 N C -0.259 175.196 175.510 -0.092 0.000 1.277 76 N CA -0.692 52.330 53.050 -0.047 0.000 0.933 76 N CB 0.467 38.943 38.487 -0.017 0.000 1.190 76 N HN 0.059 nan 8.380 nan 0.000 0.600 77 M N 1.443 120.975 119.600 -0.114 0.000 2.251 77 M HA -0.000 4.521 4.480 0.068 0.000 0.343 77 M C 0.060 176.169 176.300 -0.319 0.000 1.245 77 M CA 0.909 56.058 55.300 -0.252 0.000 1.061 77 M CB -0.300 32.168 32.600 -0.219 0.000 1.723 77 M HN 0.288 nan 8.290 nan 0.000 0.449 78 Q N 2.027 121.430 119.800 -0.662 0.000 2.351 78 Q HA 0.718 5.098 4.340 0.068 0.000 0.273 78 Q C -1.439 173.921 176.000 -1.066 0.000 1.077 78 Q CA -0.561 54.840 55.803 -0.669 0.000 0.843 78 Q CB 2.262 30.554 28.738 -0.742 0.000 1.367 78 Q HN 0.487 nan 8.270 nan 0.000 0.449 79 F N -0.206 119.582 119.950 -0.269 0.000 2.631 79 F HA 0.888 5.457 4.527 0.070 0.000 0.328 79 F C -0.135 175.822 175.800 0.261 0.000 1.067 79 F CA -0.813 57.192 58.000 0.009 0.000 0.969 79 F CB 2.118 41.145 39.000 0.045 0.000 1.332 79 F HN 0.632 nan 8.300 nan 0.000 0.490 80 A N 0.302 123.480 122.820 0.595 0.000 2.586 80 A HA 0.697 5.058 4.320 0.068 0.000 0.290 80 A C -1.544 176.298 177.584 0.430 0.000 1.086 80 A CA -0.655 51.701 52.037 0.532 0.000 0.665 80 A CB 1.640 21.038 19.000 0.662 0.000 1.279 80 A HN 0.613 nan 8.150 nan 0.000 0.423 81 T N 0.712 115.463 114.554 0.329 0.000 2.879 81 T HA 0.641 5.032 4.350 0.068 0.000 0.290 81 T C -1.493 173.360 174.700 0.255 0.000 0.993 81 T CA -0.282 61.961 62.100 0.239 0.000 0.975 81 T CB 0.886 69.843 68.868 0.149 0.000 0.981 81 T HN 0.604 nan 8.240 nan 0.000 0.439 82 E N 2.319 122.683 120.200 0.273 0.000 2.408 82 E HA 0.374 4.765 4.350 0.068 0.000 0.275 82 E C -1.008 175.693 176.600 0.169 0.000 0.935 82 E CA -0.885 55.678 56.400 0.271 0.000 0.775 82 E CB 2.345 32.310 29.700 0.441 0.000 1.277 82 E HN 0.540 nan 8.360 nan 0.000 0.455 83 K N 0.887 121.361 120.400 0.123 0.000 2.205 83 K HA 0.470 4.831 4.320 0.068 0.000 0.279 83 K C -0.918 175.695 176.600 0.023 0.000 1.027 83 K CA -0.418 55.897 56.287 0.046 0.000 0.932 83 K CB 0.821 33.334 32.500 0.022 0.000 1.032 83 K HN 0.179 nan 8.250 nan 0.000 0.466 84 V N 2.715 122.582 119.914 -0.078 0.000 2.656 84 V HA 0.374 4.534 4.120 0.068 0.000 0.307 84 V C -0.725 175.249 176.094 -0.200 0.000 1.051 84 V CA -0.884 61.279 62.300 -0.228 0.000 0.893 84 V CB 2.026 33.579 31.823 -0.450 0.000 0.999 84 V HN 0.851 nan 8.190 nan 0.000 0.426 85 T N 3.138 117.574 114.554 -0.196 0.000 2.848 85 T HA 0.634 5.025 4.350 0.068 0.000 0.285 85 T C 0.095 174.737 174.700 -0.097 0.000 0.995 85 T CA -0.306 61.711 62.100 -0.139 0.000 0.970 85 T CB 1.687 70.482 68.868 -0.122 0.000 0.976 85 T HN 0.999 nan 8.240 nan 0.000 0.441 86 A N 3.300 126.097 122.820 -0.039 0.000 2.484 86 A HA 0.549 4.910 4.320 0.068 0.000 0.268 86 A C 0.591 178.167 177.584 -0.014 0.000 1.114 86 A CA -0.324 51.757 52.037 0.073 0.000 0.780 86 A CB -0.635 18.481 19.000 0.193 0.000 1.061 86 A HN 0.893 nan 8.150 nan 0.000 0.505 87 V N 0.454 120.376 119.914 0.013 0.000 3.158 87 V HA 0.701 4.862 4.120 0.068 0.000 0.315 87 V C -0.376 175.705 176.094 -0.021 0.000 1.148 87 V CA -1.318 60.967 62.300 -0.026 0.000 1.042 87 V CB 1.678 33.476 31.823 -0.041 0.000 1.101 87 V HN 0.720 nan 8.190 nan 0.000 0.448 88 K N 1.722 122.103 120.400 -0.031 0.000 2.185 88 K HA 0.722 5.082 4.320 0.068 0.000 0.269 88 K C -0.933 175.623 176.600 -0.073 0.000 0.987 88 K CA -0.564 55.711 56.287 -0.020 0.000 0.865 88 K CB 1.593 34.111 32.500 0.031 0.000 1.090 88 K HN 0.586 nan 8.250 nan 0.000 0.450 89 M N 1.680 121.196 119.600 -0.139 0.000 2.593 89 M HA 0.236 4.756 4.480 0.068 0.000 0.290 89 M C -0.918 175.310 176.300 -0.121 0.000 1.244 89 M CA -0.626 54.511 55.300 -0.272 0.000 0.857 89 M CB 1.495 33.768 32.600 -0.545 0.000 1.738 89 M HN 0.616 nan 8.290 nan 0.000 0.461 90 Y N -0.257 120.067 120.300 0.040 0.000 3.825 90 Y HA -0.158 4.437 4.550 0.074 0.000 0.221 90 Y C 1.067 177.088 175.900 0.202 0.000 1.195 90 Y CA 1.477 59.629 58.100 0.086 0.000 1.699 90 Y CB -2.658 35.831 38.460 0.047 0.000 1.531 90 Y HN 1.077 nan 8.280 nan 0.000 0.640 91 G N -2.145 106.817 108.800 0.269 0.000 2.198 91 G HA2 -0.332 3.669 3.960 0.068 0.000 0.257 91 G HA3 -0.332 3.669 3.960 0.068 0.000 0.257 91 G C -0.248 174.792 174.900 0.234 0.000 1.042 91 G CA -0.053 45.167 45.100 0.200 0.000 0.791 91 G HN 0.447 nan 8.290 nan 0.000 0.502 92 Y N 0.303 120.638 120.300 0.058 0.000 2.299 92 Y HA 0.368 4.966 4.550 0.081 0.000 0.326 92 Y C 1.627 177.546 175.900 0.032 0.000 1.164 92 Y CA -0.720 57.412 58.100 0.054 0.000 1.234 92 Y CB 0.911 39.413 38.460 0.070 0.000 1.219 92 Y HN 0.108 nan 8.280 nan 0.000 0.497 93 N N 1.327 120.087 118.700 0.101 0.000 2.300 93 N HA -0.065 4.716 4.740 0.068 0.000 0.179 93 N C 0.292 175.859 175.510 0.094 0.000 1.016 93 N CA 0.763 53.852 53.050 0.065 0.000 0.876 93 N CB 0.176 38.673 38.487 0.017 0.000 0.979 93 N HN 0.481 nan 8.380 nan 0.000 0.432 94 R N 1.100 121.695 120.500 0.158 0.000 2.561 94 R HA 0.175 4.556 4.340 0.068 0.000 0.297 94 R C -1.071 175.340 176.300 0.185 0.000 0.969 94 R CA -0.520 55.667 56.100 0.145 0.000 0.879 94 R CB 1.183 31.558 30.300 0.126 0.000 1.178 94 R HN -0.191 nan 8.270 nan 0.000 0.445 95 E N 2.553 122.823 120.200 0.118 0.000 2.694 95 E HA -0.110 4.281 4.350 0.068 0.000 0.250 95 E C 0.088 176.748 176.600 0.099 0.000 0.963 95 E CA 0.776 57.231 56.400 0.092 0.000 0.949 95 E CB 0.322 30.068 29.700 0.076 0.000 0.911 95 E HN 0.580 nan 8.360 nan 0.000 0.500 96 N N 1.582 120.289 118.700 0.011 0.000 2.240 96 N HA 0.247 5.028 4.740 0.068 0.000 0.240 96 N C -0.867 174.564 175.510 -0.130 0.000 1.277 96 N CA -0.212 52.788 53.050 -0.083 0.000 0.873 96 N CB 0.814 39.093 38.487 -0.347 0.000 1.222 96 N HN 0.234 nan 8.380 nan 0.000 0.507 97 A N 0.095 122.887 122.820 -0.047 0.000 2.572 97 A HA 0.712 5.073 4.320 0.068 0.000 0.295 97 A C -1.881 175.808 177.584 0.175 0.000 1.072 97 A CA -0.536 51.477 52.037 -0.039 0.000 0.691 97 A CB 1.284 20.237 19.000 -0.078 0.000 1.291 97 A HN 0.044 nan 8.150 nan 0.000 0.404 98 F N 1.397 121.292 119.950 -0.091 0.000 2.361 98 F HA 0.479 5.034 4.527 0.047 0.000 0.364 98 F C 0.799 176.469 175.800 -0.217 0.000 1.117 98 F CA -0.700 57.173 58.000 -0.212 0.000 1.071 98 F CB 1.440 40.264 39.000 -0.293 0.000 1.188 98 F HN 0.652 nan 8.300 nan 0.000 0.464 99 R N 4.878 125.343 120.500 -0.058 0.000 2.204 99 R HA 0.278 4.659 4.340 0.068 0.000 0.341 99 R C -1.477 174.752 176.300 -0.119 0.000 1.035 99 R CA -0.367 55.706 56.100 -0.044 0.000 0.887 99 R CB 0.203 30.478 30.300 -0.042 0.000 1.114 99 R HN 0.442 nan 8.270 nan 0.000 0.473 100 Y N 2.293 122.633 120.300 0.067 0.000 2.359 100 Y HA 0.147 4.713 4.550 0.028 0.000 0.334 100 Y C 0.461 176.396 175.900 0.057 0.000 1.058 100 Y CA 0.045 58.186 58.100 0.067 0.000 1.244 100 Y CB 0.978 39.465 38.460 0.045 0.000 1.187 100 Y HN 0.462 nan 8.280 nan 0.000 0.510 101 E N 2.057 122.357 120.200 0.167 0.000 2.199 101 E HA 0.228 4.619 4.350 0.068 0.000 0.265 101 E C -0.736 175.931 176.600 0.112 0.000 0.882 101 E CA -0.730 55.726 56.400 0.094 0.000 0.759 101 E CB 1.165 30.880 29.700 0.024 0.000 1.148 101 E HN 0.713 nan 8.360 nan 0.000 0.412 102 T N 1.163 115.775 114.554 0.096 0.000 2.899 102 T HA 0.047 4.438 4.350 0.068 0.000 0.295 102 T C 1.168 175.901 174.700 0.056 0.000 1.033 102 T CA -0.431 61.722 62.100 0.090 0.000 1.084 102 T CB 1.474 70.397 68.868 0.091 0.000 0.979 102 T HN 0.594 nan 8.240 nan 0.000 0.532 103 E N 1.298 121.535 120.200 0.062 0.000 2.136 103 E HA -0.244 4.147 4.350 0.068 0.000 0.202 103 E C 1.509 178.125 176.600 0.026 0.000 1.019 103 E CA 2.284 58.711 56.400 0.044 0.000 0.819 103 E CB -0.320 29.411 29.700 0.052 0.000 0.739 103 E HN 0.881 nan 8.360 nan 0.000 0.458 104 D N -1.928 118.487 120.400 0.024 0.000 2.319 104 D HA 0.067 4.748 4.640 0.068 0.000 0.230 104 D C 0.931 177.225 176.300 -0.010 0.000 1.094 104 D CA 0.694 54.700 54.000 0.009 0.000 0.856 104 D CB 0.133 40.941 40.800 0.013 0.000 0.915 104 D HN 0.352 nan 8.370 nan 0.000 0.517 105 G N 0.680 109.471 108.800 -0.015 0.000 2.131 105 G HA2 -0.262 3.738 3.960 0.068 0.000 0.223 105 G HA3 -0.262 3.738 3.960 0.068 0.000 0.223 105 G C -0.044 174.804 174.900 -0.087 0.000 0.990 105 G CA -0.323 44.752 45.100 -0.043 0.000 0.671 105 G HN 0.433 nan 8.290 nan 0.000 0.521 106 Q N -0.311 119.433 119.800 -0.092 0.000 2.314 106 Q HA 0.579 4.960 4.340 0.068 0.000 0.258 106 Q C -0.201 175.612 176.000 -0.311 0.000 0.954 106 Q CA -0.153 55.515 55.803 -0.226 0.000 0.890 106 Q CB 2.312 30.963 28.738 -0.144 0.000 1.210 106 Q HN 0.173 nan 8.270 nan 0.000 0.410 107 V N 3.658 123.238 119.914 -0.557 0.000 2.735 107 V HA 0.591 4.752 4.120 0.068 0.000 0.310 107 V C -1.199 174.479 176.094 -0.694 0.000 1.061 107 V CA -0.595 61.459 62.300 -0.409 0.000 0.913 107 V CB 1.459 33.154 31.823 -0.214 0.000 1.005 107 V HN 0.618 nan 8.190 nan 0.000 0.428 108 F N 1.339 121.290 119.950 0.001 0.000 2.605 108 F HA 0.551 5.003 4.527 -0.125 0.000 0.320 108 F C -0.041 175.803 175.800 0.073 0.000 1.159 108 F CA -0.505 57.486 58.000 -0.015 0.000 0.999 108 F CB 2.623 41.563 39.000 -0.100 0.000 1.258 108 F HN 0.280 nan 8.300 nan 0.000 0.464 109 T N 2.283 116.953 114.554 0.194 0.000 2.840 109 T HA 0.408 4.799 4.350 0.068 0.000 0.287 109 T C -1.250 173.516 174.700 0.110 0.000 0.991 109 T CA -0.792 61.389 62.100 0.136 0.000 0.964 109 T CB 1.381 70.264 68.868 0.026 0.000 0.954 109 T HN 0.300 nan 8.240 nan 0.000 0.438 110 D N 1.618 122.123 120.400 0.175 0.000 2.269 110 D HA 0.608 5.289 4.640 0.068 0.000 0.244 110 D C -0.523 175.814 176.300 0.061 0.000 0.992 110 D CA -0.428 53.649 54.000 0.129 0.000 0.894 110 D CB 2.248 43.197 40.800 0.249 0.000 1.248 110 D HN 0.198 nan 8.370 nan 0.000 0.468 111 V N 2.008 121.977 119.914 0.092 0.000 2.555 111 V HA 0.297 4.457 4.120 0.068 0.000 0.302 111 V C 0.177 176.266 176.094 -0.009 0.000 1.038 111 V CA -0.926 61.417 62.300 0.072 0.000 0.887 111 V CB 1.855 33.873 31.823 0.325 0.000 0.991 111 V HN 0.387 nan 8.190 nan 0.000 0.434 112 I N 3.545 124.010 120.570 -0.176 0.000 2.471 112 I HA 0.199 4.410 4.170 0.068 0.000 0.286 112 I C 1.232 177.273 176.117 -0.127 0.000 1.079 112 I CA 0.400 61.582 61.300 -0.196 0.000 1.398 112 I CB 0.848 38.698 38.000 -0.250 0.000 1.403 112 I HN 0.802 nan 8.210 nan 0.000 0.530 113 A N 6.648 129.309 122.820 -0.265 0.000 1.997 113 A HA 0.037 4.398 4.320 0.068 0.000 0.212 113 A C 0.436 178.020 177.584 -0.001 0.000 1.178 113 A CA 0.731 52.384 52.037 -0.640 0.000 0.698 113 A CB 0.210 18.519 19.000 -1.152 0.000 0.842 113 A HN 0.701 nan 8.150 nan 0.000 0.458 114 Y N -1.398 118.905 120.300 0.005 0.000 2.521 114 Y HA 0.486 5.075 4.550 0.065 0.000 0.326 114 Y C -0.945 175.020 175.900 0.107 0.000 1.176 114 Y CA -0.310 57.864 58.100 0.123 0.000 1.079 114 Y CB 1.016 39.580 38.460 0.174 0.000 1.341 114 Y HN 0.094 nan 8.280 nan 0.000 0.456 115 S N 3.973 119.284 115.700 -0.648 0.000 2.541 115 S HA 0.641 5.152 4.470 0.068 0.000 0.271 115 S C -2.156 172.177 174.600 -0.446 0.000 1.133 115 S CA -0.465 57.526 58.200 -0.349 0.000 0.876 115 S CB 1.851 64.976 63.200 -0.126 0.000 1.105 115 S HN 0.809 nan 8.310 nan 0.000 0.470 116 D N 0.388 120.719 120.400 -0.116 0.000 2.732 116 D HA 0.444 5.125 4.640 0.068 0.000 0.292 116 D C 0.096 176.438 176.300 0.070 0.000 1.135 116 D CA -0.441 53.553 54.000 -0.011 0.000 1.071 116 D CB 1.674 42.519 40.800 0.075 0.000 1.457 116 D HN 0.458 nan 8.370 nan 0.000 0.547 117 D N -0.523 119.923 120.400 0.075 0.000 2.309 117 D HA -0.093 4.587 4.640 0.068 0.000 0.212 117 D C 0.701 177.080 176.300 0.132 0.000 0.968 117 D CA 0.970 55.022 54.000 0.087 0.000 0.882 117 D CB -0.082 40.753 40.800 0.059 0.000 0.918 117 D HN 0.408 nan 8.370 nan 0.000 0.503 118 N N -0.741 118.032 118.700 0.121 0.000 2.184 118 N HA 0.073 4.853 4.740 0.068 0.000 0.234 118 N C -0.428 175.137 175.510 0.092 0.000 1.282 118 N CA -0.484 52.604 53.050 0.063 0.000 0.877 118 N CB -0.397 38.083 38.487 -0.012 0.000 1.184 118 N HN 0.193 nan 8.380 nan 0.000 0.510 119 c N -2.118 116.629 118.600 0.245 0.000 3.312 119 c HA 0.835 5.446 4.570 0.068 0.000 0.332 119 c C -1.981 172.302 174.090 0.321 0.000 1.340 119 c CA -1.212 55.304 56.329 0.311 0.000 1.265 119 c CB 1.027 43.665 42.510 0.213 0.000 1.563 119 c HN 0.238 nan 8.230 nan 0.000 0.471 120 D N -0.133 120.485 120.400 0.363 0.000 2.661 120 D HA 0.668 5.349 4.640 0.068 0.000 0.228 120 D C -1.191 175.331 176.300 0.370 0.000 1.183 120 D CA -0.422 53.745 54.000 0.278 0.000 0.844 120 D CB 2.166 43.046 40.800 0.132 0.000 1.555 120 D HN 0.626 nan 8.370 nan 0.000 0.453 121 V N 1.877 121.999 119.914 0.347 0.000 2.448 121 V HA 0.541 4.701 4.120 0.068 0.000 0.295 121 V C -0.405 175.878 176.094 0.315 0.000 1.025 121 V CA -0.564 61.989 62.300 0.422 0.000 0.859 121 V CB 1.288 33.381 31.823 0.450 0.000 0.988 121 V HN 0.453 nan 8.190 nan 0.000 0.431 122 I N 4.618 125.436 120.570 0.413 0.000 2.498 122 I HA 0.433 4.643 4.170 0.068 0.000 0.290 122 I C -1.307 175.002 176.117 0.321 0.000 1.032 122 I CA -0.816 60.647 61.300 0.271 0.000 1.073 122 I CB 2.148 40.318 38.000 0.283 0.000 1.251 122 I HN 0.605 nan 8.210 nan 0.000 0.426 123 Y N 6.480 126.792 120.300 0.021 0.000 2.361 123 Y HA 0.635 5.259 4.550 0.123 0.000 0.332 123 Y C -0.825 175.062 175.900 -0.022 0.000 1.101 123 Y CA -0.785 57.238 58.100 -0.128 0.000 1.137 123 Y CB 1.583 40.041 38.460 -0.002 0.000 1.207 123 Y HN 0.215 nan 8.280 nan 0.000 0.463 124 V N 9.299 128.738 119.914 -0.792 0.000 2.327 124 V HA 0.230 4.391 4.120 0.068 0.000 0.272 124 V C -2.006 173.558 176.094 -0.882 0.000 1.019 124 V CA -1.471 60.464 62.300 -0.609 0.000 0.814 124 V CB 1.171 32.694 31.823 -0.501 0.000 1.040 124 V HN 0.740 nan 8.190 nan 0.000 0.440 125 P HA -0.102 nan 4.420 nan 0.000 0.217 125 P C 1.067 178.224 177.300 -0.239 0.000 1.151 125 P CA 1.859 64.708 63.100 -0.419 0.000 0.849 125 P CB 0.129 31.790 31.700 -0.065 0.000 0.787 126 G N 0.240 108.909 108.800 -0.219 0.000 2.438 126 G HA2 -0.118 3.883 3.960 0.068 0.000 0.272 126 G HA3 -0.118 3.883 3.960 0.068 0.000 0.272 126 G C 0.026 174.891 174.900 -0.058 0.000 0.991 126 G CA 0.172 45.186 45.100 -0.144 0.000 1.348 126 G HN 0.491 nan 8.290 nan 0.000 0.483 127 T N -1.631 112.906 114.554 -0.029 0.000 2.942 127 T HA 0.681 5.072 4.350 0.068 0.000 0.289 127 T C 0.202 174.909 174.700 0.011 0.000 1.044 127 T CA 0.145 62.245 62.100 -0.001 0.000 1.023 127 T CB 2.113 70.985 68.868 0.007 0.000 1.123 127 T HN 0.704 nan 8.240 nan 0.000 0.512 128 D N -0.335 120.072 120.400 0.012 0.000 3.068 128 D HA -0.096 4.584 4.640 0.068 0.000 0.218 128 D C 1.162 177.472 176.300 0.018 0.000 1.145 128 D CA 1.987 55.998 54.000 0.018 0.000 0.896 128 D CB -1.701 39.118 40.800 0.032 0.000 1.105 128 D HN 1.633 nan 8.370 nan 0.000 0.423 129 G N -1.281 107.526 108.800 0.012 0.000 2.159 129 G HA2 -0.356 3.645 3.960 0.068 0.000 0.256 129 G HA3 -0.356 3.645 3.960 0.068 0.000 0.256 129 G C 0.354 175.259 174.900 0.009 0.000 0.977 129 G CA 0.245 45.352 45.100 0.012 0.000 0.652 129 G HN 0.453 nan 8.290 nan 0.000 0.531 130 N N 0.737 119.436 118.700 -0.002 0.000 2.317 130 N HA 0.320 5.100 4.740 0.068 0.000 0.245 130 N C 0.366 175.859 175.510 -0.028 0.000 1.294 130 N CA -0.005 53.034 53.050 -0.018 0.000 0.924 130 N CB 0.281 38.739 38.487 -0.048 0.000 1.186 130 N HN 0.488 nan 8.380 nan 0.000 0.495 131 E N 0.741 120.927 120.200 -0.025 0.000 2.223 131 E HA -0.001 4.390 4.350 0.068 0.000 0.282 131 E C -0.165 176.328 176.600 -0.177 0.000 1.046 131 E CA -0.131 56.257 56.400 -0.020 0.000 0.857 131 E CB 0.763 30.540 29.700 0.129 0.000 1.055 131 E HN 0.383 nan 8.360 nan 0.000 0.409 132 E N 2.737 122.863 120.200 -0.124 0.000 2.289 132 E HA 0.377 4.768 4.350 0.068 0.000 0.278 132 E C -0.310 176.191 176.600 -0.166 0.000 1.032 132 E CA -0.251 56.030 56.400 -0.198 0.000 0.854 132 E CB 0.807 30.470 29.700 -0.061 0.000 1.046 132 E HN 0.635 nan 8.360 nan 0.000 0.409 133 G N 2.865 111.467 108.800 -0.330 0.000 2.490 133 G HA2 0.329 4.330 3.960 0.068 0.000 0.308 133 G HA3 0.329 4.330 3.960 0.068 0.000 0.308 133 G C -2.015 172.890 174.900 0.007 0.000 1.286 133 G CA -0.701 44.397 45.100 -0.003 0.000 0.825 133 G HN 0.455 nan 8.290 nan 0.000 0.479 134 Y N 0.159 120.684 120.300 0.375 0.000 2.536 134 Y HA 0.626 5.236 4.550 0.098 0.000 0.347 134 Y C 0.232 176.554 175.900 0.703 0.000 1.000 134 Y CA -0.644 57.750 58.100 0.490 0.000 1.051 134 Y CB 2.518 41.200 38.460 0.370 0.000 1.259 134 Y HN 0.489 nan 8.280 nan 0.000 0.468 135 E N 1.870 122.568 120.200 0.830 0.000 2.299 135 E HA 0.631 5.021 4.350 0.068 0.000 0.265 135 E C -1.859 175.038 176.600 0.495 0.000 0.911 135 E CA -1.229 55.571 56.400 0.667 0.000 0.789 135 E CB 3.106 33.270 29.700 0.774 0.000 1.246 135 E HN 0.330 nan 8.360 nan 0.000 0.427 136 L N 1.788 123.014 121.223 0.006 0.000 2.409 136 L HA 0.543 4.924 4.340 0.068 0.000 0.272 136 L C -2.160 174.648 176.870 -0.102 0.000 0.980 136 L CA -0.240 54.538 54.840 -0.104 0.000 0.826 136 L CB 0.964 42.579 42.059 -0.740 0.000 1.268 136 L HN 0.522 nan 8.230 nan 0.000 0.407 137 W N 3.130 124.488 121.300 0.097 0.000 2.844 137 W HA 0.840 5.530 4.660 0.051 0.000 0.340 137 W C -0.268 176.352 176.519 0.168 0.000 1.093 137 W CA -0.291 57.164 57.345 0.183 0.000 1.212 137 W CB 2.299 31.953 29.460 0.324 0.000 1.422 137 W HN 0.714 nan 8.180 nan 0.000 0.515 138 T N -3.097 111.642 114.554 0.309 0.000 2.821 138 T HA 0.346 4.737 4.350 0.068 0.000 0.306 138 T C 0.415 175.024 174.700 -0.152 0.000 1.313 138 T CA -0.308 61.826 62.100 0.057 0.000 1.012 138 T CB 1.290 70.183 68.868 0.042 0.000 1.298 138 T HN 0.474 nan 8.240 nan 0.000 0.502 139 T N -1.671 112.668 114.554 -0.360 0.000 3.194 139 T HA 0.246 4.637 4.350 0.068 0.000 0.251 139 T C -0.009 174.705 174.700 0.024 0.000 1.132 139 T CA 0.390 62.297 62.100 -0.322 0.000 1.028 139 T CB -0.431 68.200 68.868 -0.394 0.000 0.976 139 T HN 0.720 nan 8.240 nan 0.000 0.535 140 D N 0.487 120.889 120.400 0.004 0.000 2.470 140 D HA 0.196 4.877 4.640 0.068 0.000 0.233 140 D C 0.411 176.536 176.300 -0.290 0.000 1.372 140 D CA -1.001 52.873 54.000 -0.210 0.000 0.994 140 D CB 0.670 41.344 40.800 -0.211 0.000 1.377 140 D HN 0.228 nan 8.370 nan 0.000 0.586 141 Y N 0.986 121.082 120.300 -0.339 0.000 2.483 141 Y HA 0.074 4.664 4.550 0.067 0.000 0.291 141 Y C 1.192 177.020 175.900 -0.119 0.000 1.143 141 Y CA 0.627 58.585 58.100 -0.236 0.000 1.289 141 Y CB -0.240 38.057 38.460 -0.273 0.000 0.983 141 Y HN 0.152 nan 8.280 nan 0.000 0.556 142 D N -0.102 120.079 120.400 -0.366 0.000 2.323 142 D HA -0.016 4.665 4.640 0.068 0.000 0.209 142 D C -0.250 175.983 176.300 -0.111 0.000 0.973 142 D CA 0.576 54.476 54.000 -0.166 0.000 0.874 142 D CB -0.024 40.641 40.800 -0.225 0.000 0.930 142 D HN 0.384 nan 8.370 nan 0.000 0.521 143 N N 0.718 119.341 118.700 -0.128 0.000 2.504 143 N HA 0.263 5.044 4.740 0.068 0.000 0.280 143 N C -0.631 174.845 175.510 -0.058 0.000 1.052 143 N CA -0.298 52.702 53.050 -0.083 0.000 0.887 143 N CB 2.277 40.709 38.487 -0.092 0.000 1.323 143 N HN -0.033 nan 8.380 nan 0.000 0.509 144 I N 2.645 123.193 120.570 -0.037 0.000 2.325 144 I HA 0.291 4.502 4.170 0.068 0.000 0.291 144 I C -1.924 174.186 176.117 -0.011 0.000 1.019 144 I CA -1.766 59.520 61.300 -0.023 0.000 1.302 144 I CB 0.776 38.759 38.000 -0.027 0.000 1.401 144 I HN 0.087 nan 8.210 nan 0.000 0.485 145 P HA 0.128 nan 4.420 nan 0.000 0.271 145 P C 0.489 177.800 177.300 0.019 0.000 1.220 145 P CA -0.152 62.960 63.100 0.019 0.000 0.768 145 P CB 1.200 32.929 31.700 0.048 0.000 0.848 146 A N 4.122 126.946 122.820 0.006 0.000 1.902 146 A HA -0.231 4.130 4.320 0.068 0.000 0.217 146 A C 1.826 179.394 177.584 -0.028 0.000 1.181 146 A CA 1.932 53.963 52.037 -0.010 0.000 0.623 146 A CB -1.313 17.678 19.000 -0.015 0.000 0.818 146 A HN 0.696 nan 8.150 nan 0.000 0.443 147 N N 0.042 118.733 118.700 -0.014 0.000 2.104 147 N HA -0.187 4.594 4.740 0.068 0.000 0.190 147 N C 1.456 176.875 175.510 -0.152 0.000 1.024 147 N CA 2.040 55.044 53.050 -0.077 0.000 0.853 147 N CB -1.217 37.279 38.487 0.016 0.000 1.008 147 N HN 0.402 nan 8.380 nan 0.000 0.424 148 c N -0.579 118.041 118.600 0.033 0.000 2.440 148 c HA 0.169 4.780 4.570 0.068 0.000 0.278 148 c C 2.595 176.705 174.090 0.034 0.000 1.295 148 c CA -0.094 56.289 56.329 0.090 0.000 1.738 148 c CB -1.361 41.273 42.510 0.207 0.000 1.987 148 c HN 0.487 nan 8.230 nan 0.000 0.492 149 L N 1.699 122.933 121.223 0.019 0.000 1.994 149 L HA -0.126 4.255 4.340 0.068 0.000 0.208 149 L C 2.002 178.891 176.870 0.032 0.000 1.071 149 L CA 2.020 56.891 54.840 0.051 0.000 0.745 149 L CB -1.149 40.922 42.059 0.020 0.000 0.892 149 L HN 0.330 nan 8.230 nan 0.000 0.431 150 N N -0.802 117.855 118.700 -0.072 0.000 2.037 150 N HA -0.236 4.545 4.740 0.068 0.000 0.196 150 N C 1.749 177.095 175.510 -0.274 0.000 1.034 150 N CA 1.813 54.772 53.050 -0.151 0.000 0.861 150 N CB -0.066 38.314 38.487 -0.178 0.000 1.039 150 N HN 0.217 nan 8.380 nan 0.000 0.427 151 K N 0.016 120.175 120.400 -0.401 0.000 2.057 151 K HA -0.139 4.222 4.320 0.068 0.000 0.207 151 K C 1.946 178.218 176.600 -0.546 0.000 1.049 151 K CA 0.820 56.693 56.287 -0.690 0.000 0.931 151 K CB -0.656 31.348 32.500 -0.828 0.000 0.714 151 K HN 0.267 nan 8.250 nan 0.000 0.440 152 F N 3.150 122.917 119.950 -0.305 0.000 2.075 152 F HA -0.196 4.367 4.527 0.060 0.000 0.297 152 F C 1.837 177.519 175.800 -0.197 0.000 1.113 152 F CA 1.494 59.403 58.000 -0.152 0.000 1.218 152 F CB -0.344 38.653 39.000 -0.005 0.000 0.984 152 F HN 0.030 nan 8.300 nan 0.000 0.472 153 N N 0.705 119.307 118.700 -0.164 0.000 2.149 153 N HA -0.230 4.550 4.740 0.068 0.000 0.188 153 N C 1.900 177.225 175.510 -0.310 0.000 1.019 153 N CA 1.558 54.449 53.050 -0.265 0.000 0.857 153 N CB -0.626 37.809 38.487 -0.087 0.000 0.997 153 N HN 0.602 nan 8.380 nan 0.000 0.426 154 E N 0.027 120.028 120.200 -0.332 0.000 2.017 154 E HA -0.180 4.211 4.350 0.068 0.000 0.193 154 E C 1.369 177.842 176.600 -0.210 0.000 0.997 154 E CA 1.044 57.271 56.400 -0.288 0.000 0.804 154 E CB -0.087 29.380 29.700 -0.387 0.000 0.757 154 E HN 0.291 nan 8.360 nan 0.000 0.448 155 Y N -0.135 119.979 120.300 -0.311 0.000 2.352 155 Y HA 0.034 4.626 4.550 0.070 0.000 0.292 155 Y C 1.970 177.379 175.900 -0.819 0.000 1.136 155 Y CA 0.743 58.588 58.100 -0.425 0.000 1.227 155 Y CB -0.639 37.511 38.460 -0.518 0.000 0.991 155 Y HN 0.124 nan 8.280 nan 0.000 0.545 156 A N -0.056 122.310 122.820 -0.757 0.000 2.327 156 A HA 0.262 4.622 4.320 0.068 0.000 0.228 156 A C 0.686 178.104 177.584 -0.276 0.000 1.275 156 A CA -0.145 51.505 52.037 -0.645 0.000 0.875 156 A CB -0.917 17.602 19.000 -0.802 0.000 0.925 156 A HN 0.068 nan 8.150 nan 0.000 0.493 157 V N 0.132 119.934 119.914 -0.187 0.000 2.788 157 V HA 0.359 4.520 4.120 0.068 0.000 0.307 157 V C 1.512 177.587 176.094 -0.032 0.000 1.069 157 V CA 1.805 64.049 62.300 -0.092 0.000 1.173 157 V CB 0.526 32.319 31.823 -0.051 0.000 0.925 157 V HN 1.526 nan 8.190 nan 0.000 0.492 158 G N 5.193 113.981 108.800 -0.020 0.000 2.179 158 G HA2 -0.256 3.745 3.960 0.068 0.000 0.260 158 G HA3 -0.256 3.745 3.960 0.068 0.000 0.260 158 G C 0.265 175.181 174.900 0.025 0.000 0.977 158 G CA 0.578 45.684 45.100 0.010 0.000 0.641 158 G HN 0.800 nan 8.290 nan 0.000 0.533 159 R N 0.099 120.607 120.500 0.014 0.000 2.732 159 R HA 0.609 4.990 4.340 0.068 0.000 0.278 159 R C -0.324 175.993 176.300 0.028 0.000 0.976 159 R CA -0.774 55.353 56.100 0.046 0.000 0.963 159 R CB 1.530 31.883 30.300 0.088 0.000 1.150 159 R HN 0.266 nan 8.270 nan 0.000 0.478 160 E N 0.832 121.063 120.200 0.052 0.000 2.227 160 E HA 0.157 4.547 4.350 0.068 0.000 0.282 160 E C -0.723 175.917 176.600 0.068 0.000 1.015 160 E CA -0.186 56.241 56.400 0.044 0.000 0.823 160 E CB 1.392 31.114 29.700 0.038 0.000 1.081 160 E HN 0.363 nan 8.360 nan 0.000 0.396 161 T N 3.457 118.052 114.554 0.070 0.000 2.918 161 T HA 0.481 4.872 4.350 0.068 0.000 0.283 161 T C -0.339 174.407 174.700 0.076 0.000 1.001 161 T CA -0.563 61.611 62.100 0.124 0.000 1.041 161 T CB 0.754 69.724 68.868 0.169 0.000 1.028 161 T HN 0.537 nan 8.240 nan 0.000 0.511 162 R N 0.864 121.403 120.500 0.066 0.000 2.680 162 R HA 0.470 4.850 4.340 0.068 0.000 0.269 162 R C -1.847 174.425 176.300 -0.047 0.000 1.026 162 R CA -0.902 55.189 56.100 -0.016 0.000 0.889 162 R CB 1.078 31.336 30.300 -0.071 0.000 1.241 162 R HN 0.336 nan 8.270 nan 0.000 0.463 163 D N 1.254 121.609 120.400 -0.076 0.000 2.341 163 D HA 0.219 4.900 4.640 0.068 0.000 0.245 163 D C 0.480 176.690 176.300 -0.151 0.000 1.106 163 D CA -0.262 53.681 54.000 -0.096 0.000 0.905 163 D CB 2.098 42.846 40.800 -0.087 0.000 1.202 163 D HN 0.350 nan 8.370 nan 0.000 0.426 164 V N 0.481 120.307 119.914 -0.146 0.000 3.444 164 V HA 0.150 4.311 4.120 0.068 0.000 0.210 164 V C 0.077 176.111 176.094 -0.100 0.000 1.217 164 V CA -0.037 62.162 62.300 -0.168 0.000 1.302 164 V CB 0.087 31.796 31.823 -0.190 0.000 1.341 164 V HN 0.371 nan 8.190 nan 0.000 0.522 165 F N 2.985 122.823 119.950 -0.187 0.000 2.332 165 F HA 0.598 5.164 4.527 0.066 0.000 0.368 165 F C 0.329 176.027 175.800 -0.171 0.000 1.110 165 F CA -0.494 57.404 58.000 -0.170 0.000 1.087 165 F CB 0.869 39.804 39.000 -0.108 0.000 1.235 165 F HN 0.264 nan 8.300 nan 0.000 0.470 166 T N 0.415 114.804 114.554 -0.275 0.000 2.940 166 T HA 0.234 4.625 4.350 0.068 0.000 0.288 166 T C 1.110 175.573 174.700 -0.396 0.000 1.045 166 T CA -0.176 61.816 62.100 -0.179 0.000 1.018 166 T CB 1.527 70.310 68.868 -0.141 0.000 1.151 166 T HN 0.410 nan 8.240 nan 0.000 0.529 167 S N 0.380 115.978 115.700 -0.171 0.000 2.392 167 S HA -0.202 4.309 4.470 0.068 0.000 0.232 167 S C 2.276 176.710 174.600 -0.277 0.000 1.041 167 S CA 1.784 59.872 58.200 -0.188 0.000 1.026 167 S CB -1.265 61.965 63.200 0.050 0.000 0.845 167 S HN 1.001 nan 8.310 nan 0.000 0.465 168 A N -0.258 122.413 122.820 -0.250 0.000 2.131 168 A HA -0.093 4.268 4.320 0.068 0.000 0.220 168 A C 2.371 179.771 177.584 -0.306 0.000 1.158 168 A CA 1.468 53.370 52.037 -0.225 0.000 0.665 168 A CB -1.268 17.622 19.000 -0.183 0.000 0.795 168 A HN 0.749 nan 8.150 nan 0.000 0.460 169 c N -1.207 117.084 118.600 -0.515 0.000 2.435 169 c HA 0.069 4.680 4.570 0.068 0.000 0.279 169 c C 1.713 175.563 174.090 -0.400 0.000 1.321 169 c CA 0.539 56.500 56.329 -0.613 0.000 1.752 169 c CB -1.108 40.610 42.510 -1.320 0.000 1.959 169 c HN 0.579 nan 8.230 nan 0.000 0.500 170 L N 0.753 121.773 121.223 -0.338 0.000 2.984 170 L HA 0.212 4.593 4.340 0.068 0.000 0.246 170 L C 0.089 176.902 176.870 -0.095 0.000 1.268 170 L CA -0.230 54.523 54.840 -0.145 0.000 1.054 170 L CB -0.791 41.229 42.059 -0.064 0.000 1.393 170 L HN 0.266 nan 8.230 nan 0.000 0.532 171 E N 0.000 120.129 120.200 -0.118 0.000 2.725 171 E HA 0.000 4.391 4.350 0.068 0.000 0.291 171 E CA 0.000 56.352 56.400 -0.080 0.000 0.976 171 E CB 0.000 29.666 29.700 -0.056 0.000 0.812 171 E HN 0.000 nan 8.360 nan 0.000 0.440