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 1qfv_1_A DATA FIRST_RESID 1 DATA SEQUENCE NQPDWADEAA NGAHQDAWKS LKADVENVYY MVKATYKNDP VWGNDFTcVG DATA SEQUENCE VMANDVNEDE KSIQAEFLFM NNADTNMQFA TEKVTAVKMY GYNRENAFRY DATA SEQUENCE ETEDGQVFTD VIAYSDDNcD VIYVPGTDGN EEGYELWTTD YDNIPANcLN DATA SEQUENCE KFNEYAVGRE TRDVFTSAcL EIAAA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 N HA 0.000 nan 4.740 nan 0.000 0.220 1 N C 0.000 175.416 175.510 -0.157 0.000 1.280 1 N CA 0.000 52.996 53.050 -0.089 0.000 0.885 1 N CB 0.000 38.455 38.487 -0.054 0.000 1.341 2 Q N 0.300 119.922 119.800 -0.296 0.000 2.578 2 Q HA 0.532 4.872 4.340 0.000 0.000 0.284 2 Q C -3.286 172.298 176.000 -0.694 0.000 0.960 2 Q CA -1.562 53.875 55.803 -0.610 0.000 0.809 2 Q CB 1.309 29.568 28.738 -0.798 0.000 1.462 2 Q HN 0.154 nan 8.270 nan 0.000 0.392 3 P HA -0.010 nan 4.420 nan 0.000 0.267 3 P C -0.126 176.574 177.300 -1.001 0.000 1.200 3 P CA 0.209 62.606 63.100 -1.172 0.000 0.772 3 P CB 0.459 30.860 31.700 -2.164 0.000 0.855 4 D N 1.393 121.378 120.400 -0.690 0.000 2.264 4 D HA -0.164 4.476 4.640 0.000 0.000 0.208 4 D C 1.260 177.378 176.300 -0.302 0.000 0.966 4 D CA 0.993 54.761 54.000 -0.387 0.000 0.864 4 D CB -0.857 39.830 40.800 -0.188 0.000 0.933 4 D HN 0.626 nan 8.370 nan 0.000 0.499 5 W N 0.249 121.410 121.300 -0.231 0.000 3.047 5 W HA 0.476 5.136 4.660 0.000 0.000 0.250 5 W C 0.168 176.655 176.519 -0.053 0.000 1.314 5 W CA -0.124 57.099 57.345 -0.204 0.000 1.540 5 W CB -0.346 28.738 29.460 -0.626 0.000 1.127 5 W HN 0.002 nan 8.180 nan 0.000 0.679 6 A N 2.371 125.013 122.820 -0.298 0.000 3.091 6 A HA 0.126 4.446 4.320 0.000 0.000 0.264 6 A C -0.731 176.960 177.584 0.179 0.000 1.673 6 A CA 0.154 52.209 52.037 0.030 0.000 1.362 6 A CB -0.764 17.941 19.000 -0.493 0.000 1.137 6 A HN 0.135 nan 8.150 nan 0.000 0.617 7 D N 0.820 121.358 120.400 0.229 0.000 2.440 7 D HA 0.130 4.770 4.640 0.000 0.000 0.252 7 D C 0.801 177.116 176.300 0.025 0.000 1.180 7 D CA -0.305 53.738 54.000 0.071 0.000 0.894 7 D CB 0.932 41.767 40.800 0.058 0.000 1.111 7 D HN 0.549 nan 8.370 nan 0.000 0.544 8 E N 2.731 122.733 120.200 -0.330 0.000 2.077 8 E HA -0.207 4.143 4.350 0.000 0.000 0.193 8 E C 1.652 178.158 176.600 -0.156 0.000 0.989 8 E CA 1.308 57.399 56.400 -0.515 0.000 0.800 8 E CB 0.266 29.344 29.700 -1.037 0.000 0.746 8 E HN 0.539 nan 8.360 nan 0.000 0.452 9 A N 1.118 123.870 122.820 -0.114 0.000 1.883 9 A HA -0.145 4.175 4.320 0.000 0.000 0.217 9 A C 2.381 179.977 177.584 0.019 0.000 1.186 9 A CA 2.044 54.058 52.037 -0.039 0.000 0.624 9 A CB -0.843 18.138 19.000 -0.032 0.000 0.822 9 A HN 0.421 nan 8.150 nan 0.000 0.444 10 A N -0.337 122.511 122.820 0.046 0.000 1.897 10 A HA -0.104 4.216 4.320 0.000 0.000 0.215 10 A C 1.711 179.395 177.584 0.167 0.000 1.181 10 A CA 1.625 53.722 52.037 0.099 0.000 0.620 10 A CB -0.482 18.580 19.000 0.103 0.000 0.821 10 A HN 0.703 nan 8.150 nan 0.000 0.443 11 N N -1.411 117.414 118.700 0.207 0.000 2.171 11 N HA 0.146 4.886 4.740 0.000 0.000 0.212 11 N C 1.516 177.211 175.510 0.309 0.000 1.184 11 N CA 0.333 53.573 53.050 0.316 0.000 0.888 11 N CB 0.322 39.046 38.487 0.394 0.000 1.038 11 N HN 0.389 nan 8.380 nan 0.000 0.517 12 G N 1.355 110.290 108.800 0.224 0.000 2.475 12 G HA2 -0.297 3.663 3.960 0.000 0.000 0.220 12 G HA3 -0.297 3.663 3.960 0.000 0.000 0.220 12 G C 1.609 176.583 174.900 0.123 0.000 1.125 12 G CA 1.010 46.247 45.100 0.228 0.000 0.755 12 G HN 0.356 nan 8.290 nan 0.000 0.565 13 A N 0.031 122.863 122.820 0.020 0.000 2.076 13 A HA -0.041 4.279 4.320 0.000 0.000 0.220 13 A C 1.736 179.122 177.584 -0.331 0.000 1.160 13 A CA 1.585 53.522 52.037 -0.167 0.000 0.653 13 A CB -0.423 18.418 19.000 -0.266 0.000 0.801 13 A HN 0.547 nan 8.150 nan 0.000 0.455 14 H N -1.403 117.698 119.070 0.052 0.000 2.486 14 H HA 0.342 4.898 4.556 0.000 0.000 0.284 14 H C -0.095 175.196 175.328 -0.061 0.000 1.103 14 H CA 0.012 56.010 56.048 -0.084 0.000 1.089 14 H CB 0.359 30.029 29.762 -0.152 0.000 1.603 14 H HN 0.549 nan 8.280 nan 0.000 0.557 15 Q N 0.517 120.383 119.800 0.110 0.000 2.227 15 Q HA 0.071 4.411 4.340 0.000 0.000 0.332 15 Q C -0.797 175.263 176.000 0.101 0.000 0.878 15 Q CA -0.252 55.622 55.803 0.119 0.000 1.120 15 Q CB 1.114 29.995 28.738 0.239 0.000 1.315 15 Q HN 0.190 nan 8.270 nan 0.000 0.414 16 D N 0.522 120.960 120.400 0.063 0.000 2.453 16 D HA 0.242 4.882 4.640 0.000 0.000 0.223 16 D C 0.787 177.153 176.300 0.110 0.000 1.183 16 D CA -0.090 53.963 54.000 0.087 0.000 0.933 16 D CB 1.031 41.861 40.800 0.049 0.000 1.038 16 D HN 0.376 nan 8.370 nan 0.000 0.513 17 A N 4.746 127.661 122.820 0.158 0.000 1.902 17 A HA -0.162 4.158 4.320 0.000 0.000 0.217 17 A C 2.122 179.939 177.584 0.388 0.000 1.181 17 A CA 0.720 52.929 52.037 0.287 0.000 0.623 17 A CB -0.956 18.211 19.000 0.279 0.000 0.818 17 A HN 0.811 nan 8.150 nan 0.000 0.443 18 W N 0.697 122.040 121.300 0.071 0.000 2.358 18 W HA -0.185 4.475 4.660 0.000 0.000 0.303 18 W C 2.190 178.701 176.519 -0.013 0.000 1.208 18 W CA 1.713 59.062 57.345 0.006 0.000 1.274 18 W CB -0.042 29.417 29.460 -0.003 0.000 1.138 18 W HN 0.376 nan 8.180 nan 0.000 0.515 19 K N 0.306 120.673 120.400 -0.054 0.000 2.032 19 K HA -0.239 4.081 4.320 0.000 0.000 0.209 19 K C 2.356 178.847 176.600 -0.182 0.000 1.048 19 K CA 1.883 58.054 56.287 -0.194 0.000 0.927 19 K CB -0.582 31.874 32.500 -0.075 0.000 0.712 19 K HN 0.002 nan 8.250 nan 0.000 0.441 20 S N 0.592 116.258 115.700 -0.057 0.000 2.368 20 S HA -0.093 4.377 4.470 0.000 0.000 0.225 20 S C 1.957 176.442 174.600 -0.192 0.000 1.030 20 S CA 0.982 59.142 58.200 -0.067 0.000 0.999 20 S CB -0.207 63.042 63.200 0.082 0.000 0.844 20 S HN 0.342 nan 8.310 nan 0.000 0.459 21 L N 0.823 121.930 121.223 -0.193 0.000 2.046 21 L HA -0.083 4.257 4.340 0.000 0.000 0.208 21 L C 2.648 179.269 176.870 -0.415 0.000 1.077 21 L CA 1.443 56.042 54.840 -0.402 0.000 0.747 21 L CB -0.406 41.467 42.059 -0.310 0.000 0.896 21 L HN 0.295 nan 8.230 nan 0.000 0.432 22 K N -0.155 119.914 120.400 -0.552 0.000 2.209 22 K HA -0.136 4.184 4.320 0.000 0.000 0.204 22 K C 2.103 178.523 176.600 -0.300 0.000 1.048 22 K CA 1.141 57.109 56.287 -0.531 0.000 0.940 22 K CB -0.198 31.852 32.500 -0.749 0.000 0.729 22 K HN 0.291 nan 8.250 nan 0.000 0.451 23 A N 1.792 124.464 122.820 -0.245 0.000 2.019 23 A HA -0.182 4.138 4.320 0.000 0.000 0.219 23 A C 1.346 178.930 177.584 0.001 0.000 1.164 23 A CA 1.650 53.638 52.037 -0.082 0.000 0.644 23 A CB -0.257 18.730 19.000 -0.022 0.000 0.805 23 A HN 0.164 nan 8.150 nan 0.000 0.449 24 D N -0.410 119.889 120.400 -0.168 0.000 2.310 24 D HA -0.049 4.591 4.640 0.000 0.000 0.212 24 D C 1.837 178.098 176.300 -0.065 0.000 0.965 24 D CA 0.876 54.819 54.000 -0.095 0.000 0.879 24 D CB -0.090 40.557 40.800 -0.254 0.000 0.921 24 D HN 0.282 nan 8.370 nan 0.000 0.510 25 V N 0.570 120.427 119.914 -0.095 0.000 2.453 25 V HA -0.157 3.963 4.120 0.000 0.000 0.247 25 V C 2.058 178.125 176.094 -0.045 0.000 1.048 25 V CA 1.384 63.636 62.300 -0.079 0.000 1.049 25 V CB -0.216 31.546 31.823 -0.100 0.000 0.672 25 V HN 0.015 nan 8.190 nan 0.000 0.457 26 E N 0.050 120.233 120.200 -0.028 0.000 2.122 26 E HA 0.072 4.422 4.350 0.000 0.000 0.190 26 E C 0.585 177.179 176.600 -0.009 0.000 0.977 26 E CA 0.516 56.906 56.400 -0.017 0.000 0.820 26 E CB 0.073 29.765 29.700 -0.013 0.000 0.770 26 E HN 0.560 nan 8.360 nan 0.000 0.462 27 N N -0.490 118.221 118.700 0.017 0.000 2.277 27 N HA 0.218 4.958 4.740 0.000 0.000 0.286 27 N C -1.147 174.348 175.510 -0.024 0.000 1.140 27 N CA -0.527 52.506 53.050 -0.029 0.000 0.799 27 N CB 2.689 41.119 38.487 -0.096 0.000 1.596 27 N HN -0.207 nan 8.380 nan 0.000 0.473 28 V N 2.128 121.969 119.914 -0.121 0.000 2.655 28 V HA 0.040 4.160 4.120 0.000 0.000 0.300 28 V C -0.608 175.280 176.094 -0.344 0.000 1.044 28 V CA 0.445 62.602 62.300 -0.240 0.000 1.095 28 V CB -0.446 31.129 31.823 -0.413 0.000 0.952 28 V HN 0.470 nan 8.190 nan 0.000 0.485 29 Y N 3.933 124.048 120.300 -0.308 0.000 2.352 29 Y HA 0.549 5.099 4.550 0.000 0.000 0.339 29 Y C -0.310 175.546 175.900 -0.073 0.000 0.992 29 Y CA -0.606 57.450 58.100 -0.074 0.000 1.100 29 Y CB 1.470 39.992 38.460 0.104 0.000 1.192 29 Y HN 0.522 nan 8.280 nan 0.000 0.458 30 Y N 3.192 123.626 120.300 0.222 0.000 2.341 30 Y HA 0.352 4.902 4.550 0.000 0.000 0.337 30 Y C 0.235 176.102 175.900 -0.056 0.000 1.014 30 Y CA -1.043 57.034 58.100 -0.039 0.000 1.111 30 Y CB 1.393 39.657 38.460 -0.327 0.000 1.194 30 Y HN 0.464 nan 8.280 nan 0.000 0.462 31 M N 5.323 124.696 119.600 -0.378 0.000 2.264 31 M HA 0.140 4.620 4.480 0.000 0.000 0.340 31 M C 0.419 176.543 176.300 -0.293 0.000 1.420 31 M CA -0.220 54.542 55.300 -0.897 0.000 1.254 31 M CB 0.280 32.003 32.600 -1.461 0.000 1.575 31 M HN 0.833 nan 8.290 nan 0.000 0.452 32 V N 2.281 122.095 119.914 -0.168 0.000 2.788 32 V HA 0.167 4.287 4.120 0.000 0.000 0.251 32 V C 0.493 176.488 176.094 -0.165 0.000 1.068 32 V CA 0.977 63.233 62.300 -0.074 0.000 1.090 32 V CB -0.587 31.223 31.823 -0.022 0.000 0.710 32 V HN 0.772 nan 8.190 nan 0.000 0.467 33 K N -0.272 119.955 120.400 -0.288 0.000 2.533 33 K HA 0.866 5.186 4.320 0.000 0.000 0.272 33 K C -0.996 175.465 176.600 -0.231 0.000 0.985 33 K CA -0.047 56.066 56.287 -0.290 0.000 0.876 33 K CB 2.582 34.816 32.500 -0.444 0.000 1.452 33 K HN 0.357 nan 8.250 nan 0.000 0.439 34 A N -0.295 122.506 122.820 -0.032 0.000 2.599 34 A HA 0.555 4.876 4.320 0.000 0.000 0.290 34 A C -0.147 177.590 177.584 0.255 0.000 1.101 34 A CA -0.460 51.664 52.037 0.145 0.000 0.674 34 A CB 1.265 20.174 19.000 -0.152 0.000 1.277 34 A HN 0.754 nan 8.150 nan 0.000 0.419 35 T N -2.377 112.394 114.554 0.361 0.000 3.044 35 T HA 0.455 4.806 4.350 0.000 0.000 0.260 35 T C -0.009 174.863 174.700 0.287 0.000 1.019 35 T CA 0.780 63.072 62.100 0.321 0.000 0.921 35 T CB -0.818 68.284 68.868 0.391 0.000 1.053 35 T HN 1.294 nan 8.240 nan 0.000 0.533 36 Y N -0.984 119.418 120.300 0.171 0.000 2.576 36 Y HA 0.775 5.326 4.550 0.000 0.000 0.346 36 Y C 0.475 176.407 175.900 0.053 0.000 1.018 36 Y CA -1.739 56.442 58.100 0.135 0.000 1.050 36 Y CB 1.680 40.247 38.460 0.179 0.000 1.280 36 Y HN -0.284 nan 8.280 nan 0.000 0.474 37 K N 0.400 120.854 120.400 0.089 0.000 2.348 37 K HA 0.240 4.560 4.320 0.000 0.000 0.194 37 K C -0.587 176.069 176.600 0.093 0.000 1.052 37 K CA 0.269 56.494 56.287 -0.103 0.000 1.004 37 K CB 0.260 32.743 32.500 -0.028 0.000 0.873 37 K HN 0.593 nan 8.250 nan 0.000 0.523 38 N N 1.300 120.265 118.700 0.441 0.000 2.269 38 N HA 0.173 4.913 4.740 0.000 0.000 0.304 38 N C -1.669 174.172 175.510 0.552 0.000 1.072 38 N CA -0.526 52.819 53.050 0.492 0.000 0.802 38 N CB 2.070 40.710 38.487 0.255 0.000 1.348 38 N HN -0.029 nan 8.380 nan 0.000 0.484 39 D N 0.237 120.815 120.400 0.295 0.000 2.780 39 D HA 0.456 5.096 4.640 0.000 0.000 0.242 39 D C -1.971 174.211 176.300 -0.196 0.000 1.135 39 D CA -1.900 52.027 54.000 -0.122 0.000 0.859 39 D CB 2.438 42.876 40.800 -0.603 0.000 1.530 39 D HN 0.068 nan 8.370 nan 0.000 0.493 40 P HA -0.122 nan 4.420 nan 0.000 0.219 40 P C 0.871 178.064 177.300 -0.178 0.000 1.146 40 P CA 0.617 63.662 63.100 -0.091 0.000 0.808 40 P CB 0.368 32.121 31.700 0.087 0.000 0.779 41 V N -2.392 117.237 119.914 -0.476 0.000 2.581 41 V HA 0.004 4.124 4.120 0.000 0.000 0.240 41 V C 1.768 177.528 176.094 -0.557 0.000 1.054 41 V CA 0.944 62.921 62.300 -0.539 0.000 1.076 41 V CB -0.955 30.366 31.823 -0.837 0.000 0.748 41 V HN 0.082 nan 8.190 nan 0.000 0.474 42 W N 1.081 121.963 121.300 -0.697 0.000 2.800 42 W HA 0.466 5.126 4.660 0.000 0.000 0.249 42 W C 1.325 177.763 176.519 -0.135 0.000 1.294 42 W CA 1.169 58.022 57.345 -0.820 0.000 1.402 42 W CB -1.111 27.766 29.460 -0.970 0.000 1.126 42 W HN 0.429 nan 8.180 nan 0.000 0.652 43 G N 0.490 109.357 108.800 0.111 0.000 2.610 43 G HA2 -0.216 3.744 3.960 0.000 0.000 0.304 43 G HA3 -0.216 3.744 3.960 0.000 0.000 0.304 43 G C -0.504 174.577 174.900 0.301 0.000 1.309 43 G CA -0.811 44.418 45.100 0.215 0.000 0.906 43 G HN 0.159 nan 8.290 nan 0.000 0.521 44 N N 1.030 119.864 118.700 0.224 0.000 2.479 44 N HA 0.434 5.174 4.740 0.000 0.000 0.285 44 N C -0.532 175.057 175.510 0.130 0.000 1.075 44 N CA -0.131 53.027 53.050 0.181 0.000 0.967 44 N CB 0.672 39.226 38.487 0.111 0.000 1.137 44 N HN 0.626 nan 8.380 nan 0.000 0.472 45 D N 1.463 121.886 120.400 0.038 0.000 2.708 45 D HA -0.197 4.443 4.640 0.000 0.000 0.236 45 D C -0.345 175.872 176.300 -0.138 0.000 1.146 45 D CA 0.795 54.727 54.000 -0.113 0.000 0.662 45 D CB -1.390 39.370 40.800 -0.066 0.000 1.059 45 D HN 0.427 nan 8.370 nan 0.000 0.428 46 F N -0.201 119.763 119.950 0.023 0.000 2.563 46 F HA 0.426 4.953 4.527 0.000 0.000 0.363 46 F C 1.084 176.854 175.800 -0.050 0.000 1.123 46 F CA -0.190 57.833 58.000 0.038 0.000 1.307 46 F CB 0.503 39.579 39.000 0.127 0.000 1.115 46 F HN -0.004 nan 8.300 nan 0.000 0.592 47 T N -1.287 113.309 114.554 0.070 0.000 2.778 47 T HA 0.429 4.779 4.350 0.000 0.000 0.293 47 T C -0.396 174.278 174.700 -0.043 0.000 1.144 47 T CA -0.558 61.496 62.100 -0.077 0.000 1.010 47 T CB 0.877 69.642 68.868 -0.172 0.000 1.325 47 T HN 1.338 nan 8.240 nan 0.000 0.515 48 c N 0.354 118.844 118.600 -0.183 0.000 4.350 48 c HA -0.063 4.507 4.570 0.000 0.000 0.302 48 c C 0.549 174.752 174.090 0.189 0.000 1.390 48 c CA -0.264 55.900 56.329 -0.275 0.000 2.016 48 c CB -3.377 38.871 42.510 -0.437 0.000 1.271 48 c HN 0.842 nan 8.230 nan 0.000 0.760 49 V N 0.956 120.970 119.914 0.168 0.000 2.461 49 V HA 0.740 4.860 4.120 0.000 0.000 0.275 49 V C 0.986 177.142 176.094 0.103 0.000 1.047 49 V CA 1.090 63.368 62.300 -0.037 0.000 0.955 49 V CB 1.663 33.145 31.823 -0.568 0.000 0.988 49 V HN 0.814 nan 8.190 nan 0.000 0.471 50 G N 2.671 111.554 108.800 0.139 0.000 2.672 50 G HA2 0.687 4.647 3.960 0.000 0.000 0.292 50 G HA3 0.687 4.647 3.960 0.000 0.000 0.292 50 G C -1.808 173.158 174.900 0.109 0.000 1.375 50 G CA -0.622 44.503 45.100 0.042 0.000 0.890 50 G HN 0.725 nan 8.290 nan 0.000 0.476 51 V N 1.307 121.217 119.914 -0.007 0.000 3.012 51 V HA 0.868 4.988 4.120 0.000 0.000 0.307 51 V C -0.886 175.081 176.094 -0.212 0.000 1.166 51 V CA -0.896 61.262 62.300 -0.237 0.000 0.974 51 V CB 2.079 33.634 31.823 -0.446 0.000 1.040 51 V HN 1.145 nan 8.190 nan 0.000 0.428 52 M N 5.108 124.565 119.600 -0.238 0.000 2.484 52 M HA 1.015 5.495 4.480 0.000 0.000 0.289 52 M C -0.928 175.273 176.300 -0.166 0.000 1.206 52 M CA -0.568 54.642 55.300 -0.150 0.000 0.892 52 M CB 2.096 34.643 32.600 -0.090 0.000 1.712 52 M HN 0.869 nan 8.290 nan 0.000 0.462 53 A N 1.866 124.608 122.820 -0.131 0.000 2.435 53 A HA 0.990 5.310 4.320 0.000 0.000 0.296 53 A C -1.303 176.237 177.584 -0.074 0.000 1.147 53 A CA -0.621 51.344 52.037 -0.119 0.000 0.775 53 A CB 1.574 20.480 19.000 -0.158 0.000 1.340 53 A HN 1.095 nan 8.150 nan 0.000 0.427 54 N N -0.567 118.102 118.700 -0.052 0.000 3.179 54 N HA 0.318 5.058 4.740 0.000 0.000 0.250 54 N C -1.383 174.121 175.510 -0.011 0.000 1.507 54 N CA -0.040 52.992 53.050 -0.030 0.000 0.883 54 N CB 1.085 39.561 38.487 -0.018 0.000 1.435 54 N HN 0.487 nan 8.380 nan 0.000 0.532 55 D N -0.274 120.127 120.400 0.001 0.000 2.718 55 D HA -0.122 4.518 4.640 0.000 0.000 0.242 55 D C -0.901 175.426 176.300 0.044 0.000 1.123 55 D CA 0.355 54.366 54.000 0.019 0.000 0.690 55 D CB -1.144 39.668 40.800 0.019 0.000 1.059 55 D HN 0.457 nan 8.370 nan 0.000 0.429 56 V N 1.771 121.715 119.914 0.051 0.000 2.599 56 V HA 0.039 4.159 4.120 0.000 0.000 0.300 56 V C 1.051 177.242 176.094 0.162 0.000 1.034 56 V CA 0.241 62.619 62.300 0.130 0.000 1.115 56 V CB 1.152 33.015 31.823 0.066 0.000 0.934 56 V HN 0.403 nan 8.190 nan 0.000 0.485 57 N N 4.338 123.169 118.700 0.218 0.000 2.569 57 N HA 0.194 4.934 4.740 0.000 0.000 0.254 57 N C 0.809 176.371 175.510 0.086 0.000 1.004 57 N CA -0.459 52.653 53.050 0.103 0.000 0.904 57 N CB 1.494 39.993 38.487 0.020 0.000 1.165 57 N HN 0.601 nan 8.380 nan 0.000 0.513 58 E N 1.604 121.894 120.200 0.150 0.000 2.153 58 E HA -0.137 4.213 4.350 0.000 0.000 0.194 58 E C 0.238 176.782 176.600 -0.093 0.000 0.988 58 E CA 1.089 57.564 56.400 0.125 0.000 0.811 58 E CB 0.325 30.140 29.700 0.192 0.000 0.746 58 E HN 0.605 nan 8.360 nan 0.000 0.466 59 D N 0.724 121.084 120.400 -0.067 0.000 2.178 59 D HA -0.117 4.523 4.640 0.000 0.000 0.201 59 D C 1.354 177.555 176.300 -0.164 0.000 0.980 59 D CA 0.946 54.889 54.000 -0.095 0.000 0.842 59 D CB 0.001 40.768 40.800 -0.055 0.000 0.948 59 D HN 0.325 nan 8.370 nan 0.000 0.472 60 E N -0.170 119.910 120.200 -0.199 0.000 2.476 60 E HA 0.094 4.444 4.350 0.000 0.000 0.199 60 E C -0.130 176.219 176.600 -0.419 0.000 1.021 60 E CA -0.143 56.115 56.400 -0.237 0.000 0.907 60 E CB 0.433 30.040 29.700 -0.155 0.000 0.974 60 E HN 0.074 nan 8.360 nan 0.000 0.489 61 K N 1.298 121.254 120.400 -0.740 0.000 3.148 61 K HA -0.160 4.160 4.320 0.000 0.000 0.267 61 K C -0.743 175.303 176.600 -0.923 0.000 0.996 61 K CA 0.633 55.944 56.287 -1.626 0.000 0.737 61 K CB -1.673 30.038 32.500 -1.316 0.000 1.308 61 K HN 0.241 nan 8.250 nan 0.000 0.470 62 S N -0.311 115.147 115.700 -0.403 0.000 2.599 62 S HA 0.884 5.354 4.470 0.000 0.000 0.287 62 S C -0.145 174.532 174.600 0.128 0.000 1.105 62 S CA -1.043 57.116 58.200 -0.069 0.000 0.899 62 S CB 2.447 65.594 63.200 -0.088 0.000 1.100 62 S HN 0.390 nan 8.310 nan 0.000 0.482 63 I N -1.736 118.877 120.570 0.071 0.000 3.174 63 I HA 0.619 4.790 4.170 0.000 0.000 0.313 63 I C -1.275 174.846 176.117 0.007 0.000 1.155 63 I CA -1.137 60.189 61.300 0.043 0.000 0.977 63 I CB 2.026 40.014 38.000 -0.020 0.000 1.248 63 I HN 0.420 nan 8.210 nan 0.000 0.453 64 Q N 2.365 122.169 119.800 0.007 0.000 2.314 64 Q HA 0.675 5.015 4.340 0.000 0.000 0.259 64 Q C -0.829 175.171 176.000 0.001 0.000 0.951 64 Q CA -0.500 55.320 55.803 0.028 0.000 0.909 64 Q CB 1.989 30.748 28.738 0.035 0.000 1.236 64 Q HN 0.836 nan 8.270 nan 0.000 0.444 65 A N 3.434 126.274 122.820 0.033 0.000 2.318 65 A HA 0.546 4.866 4.320 0.000 0.000 0.324 65 A C -0.503 177.066 177.584 -0.025 0.000 1.170 65 A CA -0.566 51.417 52.037 -0.090 0.000 0.810 65 A CB 0.863 19.760 19.000 -0.171 0.000 1.198 65 A HN 0.677 nan 8.150 nan 0.000 0.484 66 E N 1.601 121.726 120.200 -0.126 0.000 2.113 66 E HA 0.476 4.826 4.350 0.000 0.000 0.273 66 E C -1.530 175.051 176.600 -0.032 0.000 0.924 66 E CA -0.070 56.366 56.400 0.059 0.000 0.764 66 E CB 1.341 31.095 29.700 0.088 0.000 1.104 66 E HN 0.557 nan 8.360 nan 0.000 0.406 67 F N 2.446 122.570 119.950 0.290 0.000 2.470 67 F HA 0.475 5.002 4.527 0.000 0.000 0.329 67 F C -0.055 175.928 175.800 0.306 0.000 1.072 67 F CA -1.108 57.075 58.000 0.306 0.000 0.989 67 F CB 0.905 40.142 39.000 0.395 0.000 1.193 67 F HN 0.275 nan 8.300 nan 0.000 0.481 68 L N 1.322 122.754 121.223 0.348 0.000 2.388 68 L HA 0.965 5.305 4.340 0.000 0.000 0.264 68 L C -1.125 175.792 176.870 0.078 0.000 0.998 68 L CA -1.040 53.750 54.840 -0.084 0.000 0.817 68 L CB 1.998 43.967 42.059 -0.151 0.000 1.338 68 L HN 0.601 nan 8.230 nan 0.000 0.414 69 F N -0.786 118.989 119.950 -0.292 0.000 2.842 69 F HA 0.837 5.364 4.527 0.000 0.000 0.319 69 F C -1.596 174.106 175.800 -0.163 0.000 1.159 69 F CA -1.234 56.637 58.000 -0.215 0.000 0.902 69 F CB 1.381 40.199 39.000 -0.304 0.000 1.311 69 F HN 0.594 nan 8.300 nan 0.000 0.453 70 M N 1.807 121.453 119.600 0.076 0.000 2.593 70 M HA 0.502 4.983 4.480 0.000 0.000 0.290 70 M C -1.657 174.759 176.300 0.193 0.000 1.244 70 M CA -0.626 54.681 55.300 0.012 0.000 0.857 70 M CB 2.866 35.416 32.600 -0.084 0.000 1.738 70 M HN 0.938 nan 8.290 nan 0.000 0.461 71 N N -0.633 118.153 118.700 0.144 0.000 2.972 71 N HA 0.329 5.069 4.740 0.000 0.000 0.262 71 N C -0.467 175.091 175.510 0.080 0.000 1.478 71 N CA -0.832 52.322 53.050 0.173 0.000 0.841 71 N CB 0.203 38.855 38.487 0.274 0.000 1.512 71 N HN 0.585 nan 8.380 nan 0.000 0.548 72 N N -1.330 117.411 118.700 0.068 0.000 2.521 72 N HA 0.070 4.810 4.740 0.000 0.000 0.188 72 N C 0.573 176.105 175.510 0.035 0.000 1.146 72 N CA 0.712 53.781 53.050 0.033 0.000 0.893 72 N CB -0.230 38.269 38.487 0.020 0.000 0.975 72 N HN 0.645 nan 8.380 nan 0.000 0.451 73 A N -1.209 121.644 122.820 0.055 0.000 2.220 73 A HA 0.157 4.477 4.320 0.000 0.000 0.211 73 A C 0.156 177.763 177.584 0.037 0.000 1.176 73 A CA 0.053 52.120 52.037 0.049 0.000 0.834 73 A CB 0.226 19.265 19.000 0.066 0.000 0.868 73 A HN 0.291 nan 8.150 nan 0.000 0.488 74 D N -1.553 118.864 120.400 0.029 0.000 2.934 74 D HA 0.243 4.883 4.640 0.000 0.000 0.230 74 D C 0.755 177.049 176.300 -0.010 0.000 1.204 74 D CA 0.500 54.506 54.000 0.010 0.000 0.873 74 D CB 1.840 42.645 40.800 0.009 0.000 1.645 74 D HN 0.017 nan 8.370 nan 0.000 0.502 75 T N 0.004 114.549 114.554 -0.015 0.000 3.088 75 T HA 0.147 4.497 4.350 0.000 0.000 0.259 75 T C 0.577 175.254 174.700 -0.040 0.000 1.122 75 T CA 0.170 62.253 62.100 -0.027 0.000 1.095 75 T CB -0.251 68.604 68.868 -0.021 0.000 0.930 75 T HN 0.271 nan 8.240 nan 0.000 0.508 76 N N 0.787 119.464 118.700 -0.038 0.000 2.492 76 N HA 0.539 5.279 4.740 0.000 0.000 0.289 76 N C -0.663 174.785 175.510 -0.104 0.000 1.133 76 N CA -0.936 52.089 53.050 -0.042 0.000 0.961 76 N CB 0.932 39.416 38.487 -0.004 0.000 1.186 76 N HN 0.099 nan 8.380 nan 0.000 0.493 77 M N 1.680 121.210 119.600 -0.116 0.000 2.248 77 M HA -0.006 4.474 4.480 0.000 0.000 0.345 77 M C -0.646 175.391 176.300 -0.439 0.000 1.243 77 M CA 0.807 55.931 55.300 -0.293 0.000 1.090 77 M CB 0.274 32.747 32.600 -0.212 0.000 1.683 77 M HN 0.425 nan 8.290 nan 0.000 0.450 78 Q N 3.139 122.422 119.800 -0.862 0.000 2.297 78 Q HA 0.682 5.022 4.340 0.000 0.000 0.268 78 Q C -1.588 173.602 176.000 -1.349 0.000 1.045 78 Q CA -0.643 54.584 55.803 -0.960 0.000 0.861 78 Q CB 1.933 29.979 28.738 -1.154 0.000 1.344 78 Q HN 0.679 nan 8.270 nan 0.000 0.452 79 F N -0.165 119.619 119.950 -0.278 0.000 2.599 79 F HA 0.805 5.332 4.527 0.000 0.000 0.311 79 F C -0.445 175.551 175.800 0.328 0.000 1.076 79 F CA -0.792 57.261 58.000 0.088 0.000 0.937 79 F CB 2.223 41.268 39.000 0.075 0.000 1.282 79 F HN 0.605 nan 8.300 nan 0.000 0.460 80 A N 0.581 123.788 122.820 0.645 0.000 2.604 80 A HA 0.803 5.123 4.320 0.000 0.000 0.295 80 A C -1.425 176.474 177.584 0.525 0.000 1.067 80 A CA -0.733 51.621 52.037 0.530 0.000 0.683 80 A CB 1.548 20.860 19.000 0.520 0.000 1.281 80 A HN 0.598 nan 8.150 nan 0.000 0.407 81 T N 1.697 116.480 114.554 0.381 0.000 2.807 81 T HA 0.668 5.018 4.350 0.000 0.000 0.279 81 T C -0.716 174.177 174.700 0.321 0.000 0.993 81 T CA -0.277 62.035 62.100 0.354 0.000 0.970 81 T CB 1.205 70.208 68.868 0.225 0.000 0.950 81 T HN 0.637 nan 8.240 nan 0.000 0.441 82 E N 1.217 121.655 120.200 0.397 0.000 2.383 82 E HA 0.408 4.758 4.350 0.000 0.000 0.275 82 E C -0.915 175.848 176.600 0.272 0.000 0.918 82 E CA -1.057 55.536 56.400 0.322 0.000 0.764 82 E CB 2.669 32.592 29.700 0.371 0.000 1.252 82 E HN 0.373 nan 8.360 nan 0.000 0.449 83 K N 1.289 121.796 120.400 0.179 0.000 2.174 83 K HA 0.454 4.774 4.320 0.000 0.000 0.275 83 K C -1.204 175.443 176.600 0.078 0.000 1.015 83 K CA -0.411 55.937 56.287 0.102 0.000 0.933 83 K CB 0.934 33.468 32.500 0.058 0.000 1.025 83 K HN 0.242 nan 8.250 nan 0.000 0.463 84 V N 2.754 122.654 119.914 -0.023 0.000 2.638 84 V HA 0.356 4.477 4.120 0.000 0.000 0.306 84 V C -0.783 175.204 176.094 -0.178 0.000 1.052 84 V CA -0.896 61.295 62.300 -0.182 0.000 0.885 84 V CB 1.946 33.524 31.823 -0.408 0.000 0.999 84 V HN 0.881 nan 8.190 nan 0.000 0.424 85 T N 3.274 117.725 114.554 -0.172 0.000 2.824 85 T HA 0.678 5.028 4.350 0.000 0.000 0.282 85 T C 0.102 174.738 174.700 -0.107 0.000 0.993 85 T CA -0.310 61.706 62.100 -0.141 0.000 0.967 85 T CB 1.751 70.550 68.868 -0.115 0.000 0.960 85 T HN 0.998 nan 8.240 nan 0.000 0.441 86 A N 2.976 125.747 122.820 -0.082 0.000 2.454 86 A HA 0.626 4.946 4.320 0.000 0.000 0.260 86 A C 0.457 178.025 177.584 -0.026 0.000 1.106 86 A CA -0.377 51.686 52.037 0.044 0.000 0.780 86 A CB -0.370 18.719 19.000 0.148 0.000 1.044 86 A HN 0.945 nan 8.150 nan 0.000 0.498 87 V N 0.274 120.198 119.914 0.017 0.000 3.158 87 V HA 0.704 4.825 4.120 0.000 0.000 0.311 87 V C -0.537 175.551 176.094 -0.009 0.000 1.181 87 V CA -1.331 60.958 62.300 -0.018 0.000 1.054 87 V CB 1.677 33.482 31.823 -0.030 0.000 1.085 87 V HN 0.773 nan 8.190 nan 0.000 0.446 88 K N 1.871 122.262 120.400 -0.015 0.000 2.156 88 K HA 0.746 5.066 4.320 0.000 0.000 0.271 88 K C -0.897 175.669 176.600 -0.058 0.000 0.995 88 K CA -0.597 55.690 56.287 -0.001 0.000 0.890 88 K CB 1.416 33.945 32.500 0.048 0.000 1.073 88 K HN 0.559 nan 8.250 nan 0.000 0.454 89 M N 1.753 121.280 119.600 -0.122 0.000 2.593 89 M HA 0.232 4.712 4.480 0.000 0.000 0.290 89 M C -0.935 175.298 176.300 -0.112 0.000 1.244 89 M CA -0.696 54.442 55.300 -0.271 0.000 0.857 89 M CB 1.314 33.567 32.600 -0.579 0.000 1.738 89 M HN 0.612 nan 8.290 nan 0.000 0.461 90 Y N -0.102 120.232 120.300 0.057 0.000 3.825 90 Y HA -0.152 4.398 4.550 0.000 0.000 0.221 90 Y C 1.186 177.213 175.900 0.212 0.000 1.195 90 Y CA 1.592 59.756 58.100 0.107 0.000 1.699 90 Y CB -2.637 35.875 38.460 0.087 0.000 1.531 90 Y HN 1.089 nan 8.280 nan 0.000 0.640 91 G N -2.887 106.083 108.800 0.283 0.000 2.148 91 G HA2 -0.378 3.582 3.960 0.000 0.000 0.254 91 G HA3 -0.378 3.582 3.960 0.000 0.000 0.254 91 G C 0.031 175.076 174.900 0.242 0.000 0.981 91 G CA -0.002 45.224 45.100 0.210 0.000 0.670 91 G HN 0.457 nan 8.290 nan 0.000 0.528 92 Y N 0.699 121.048 120.300 0.082 0.000 2.480 92 Y HA 0.246 4.796 4.550 0.000 0.000 0.338 92 Y C 1.731 177.660 175.900 0.048 0.000 1.220 92 Y CA 0.210 58.354 58.100 0.074 0.000 1.430 92 Y CB 0.520 39.036 38.460 0.093 0.000 1.311 92 Y HN 0.084 nan 8.280 nan 0.000 0.575 93 N N 1.114 119.893 118.700 0.131 0.000 2.368 93 N HA -0.025 4.715 4.740 0.000 0.000 0.176 93 N C 0.303 175.876 175.510 0.105 0.000 1.021 93 N CA 0.574 53.674 53.050 0.083 0.000 0.888 93 N CB 0.188 38.692 38.487 0.029 0.000 0.995 93 N HN 0.479 nan 8.380 nan 0.000 0.437 94 R N 1.602 122.196 120.500 0.156 0.000 2.393 94 R HA 0.145 4.485 4.340 0.000 0.000 0.310 94 R C -0.810 175.610 176.300 0.199 0.000 0.968 94 R CA -0.476 55.715 56.100 0.152 0.000 0.867 94 R CB 0.907 31.291 30.300 0.141 0.000 1.124 94 R HN -0.132 nan 8.270 nan 0.000 0.450 95 E N 2.568 122.847 120.200 0.131 0.000 2.820 95 E HA -0.162 4.188 4.350 0.000 0.000 0.251 95 E C 0.150 176.817 176.600 0.112 0.000 0.944 95 E CA 0.882 57.345 56.400 0.105 0.000 0.955 95 E CB 0.256 30.004 29.700 0.081 0.000 0.904 95 E HN 0.585 nan 8.360 nan 0.000 0.513 96 N N 1.464 120.175 118.700 0.017 0.000 2.184 96 N HA 0.243 4.984 4.740 0.000 0.000 0.234 96 N C -0.693 174.740 175.510 -0.128 0.000 1.282 96 N CA -0.121 52.880 53.050 -0.082 0.000 0.877 96 N CB 0.812 39.065 38.487 -0.390 0.000 1.184 96 N HN 0.258 nan 8.380 nan 0.000 0.510 97 A N 0.053 122.842 122.820 -0.052 0.000 2.527 97 A HA 0.761 5.081 4.320 0.000 0.000 0.293 97 A C -1.800 175.896 177.584 0.187 0.000 1.117 97 A CA -0.535 51.469 52.037 -0.054 0.000 0.723 97 A CB 1.326 20.274 19.000 -0.088 0.000 1.313 97 A HN 0.031 nan 8.150 nan 0.000 0.411 98 F N 0.795 120.690 119.950 -0.091 0.000 2.426 98 F HA 0.545 5.072 4.527 0.000 0.000 0.348 98 F C 0.644 176.337 175.800 -0.178 0.000 1.124 98 F CA -0.793 57.080 58.000 -0.212 0.000 1.008 98 F CB 1.647 40.416 39.000 -0.386 0.000 1.139 98 F HN 0.648 nan 8.300 nan 0.000 0.452 99 R N 4.425 124.922 120.500 -0.004 0.000 2.239 99 R HA 0.368 4.709 4.340 0.000 0.000 0.332 99 R C -1.583 174.717 176.300 0.000 0.000 0.988 99 R CA -0.358 55.761 56.100 0.032 0.000 0.859 99 R CB 0.322 30.625 30.300 0.005 0.000 1.148 99 R HN 0.488 nan 8.270 nan 0.000 0.482 100 Y N 1.967 122.337 120.300 0.116 0.000 2.310 100 Y HA 0.218 4.768 4.550 0.000 0.000 0.326 100 Y C 0.278 176.234 175.900 0.092 0.000 1.151 100 Y CA -0.281 57.890 58.100 0.119 0.000 1.195 100 Y CB 1.359 39.907 38.460 0.148 0.000 1.210 100 Y HN 0.520 nan 8.280 nan 0.000 0.483 101 E N 2.010 122.344 120.200 0.224 0.000 2.244 101 E HA 0.283 4.633 4.350 0.000 0.000 0.260 101 E C -0.853 175.819 176.600 0.121 0.000 0.884 101 E CA -0.709 55.763 56.400 0.120 0.000 0.777 101 E CB 1.041 30.776 29.700 0.058 0.000 1.197 101 E HN 0.741 nan 8.360 nan 0.000 0.416 102 T N 0.878 115.485 114.554 0.089 0.000 2.754 102 T HA 0.161 4.511 4.350 0.000 0.000 0.286 102 T C 1.035 175.772 174.700 0.062 0.000 0.997 102 T CA -0.312 61.835 62.100 0.078 0.000 0.982 102 T CB 1.065 69.963 68.868 0.049 0.000 1.027 102 T HN 0.563 nan 8.240 nan 0.000 0.529 103 E N 0.069 120.311 120.200 0.070 0.000 2.204 103 E HA -0.132 4.219 4.350 0.000 0.000 0.195 103 E C 1.013 177.634 176.600 0.035 0.000 0.990 103 E CA 1.058 57.494 56.400 0.059 0.000 0.821 103 E CB -0.026 29.717 29.700 0.073 0.000 0.750 103 E HN 0.592 nan 8.360 nan 0.000 0.477 104 D N -0.917 119.498 120.400 0.025 0.000 2.328 104 D HA 0.048 4.688 4.640 0.000 0.000 0.226 104 D C 1.043 177.335 176.300 -0.013 0.000 1.066 104 D CA 0.714 54.718 54.000 0.006 0.000 0.861 104 D CB 0.677 41.478 40.800 0.002 0.000 0.912 104 D HN 0.298 nan 8.370 nan 0.000 0.521 105 G N 1.348 110.141 108.800 -0.012 0.000 2.157 105 G HA2 -0.310 3.650 3.960 0.000 0.000 0.248 105 G HA3 -0.310 3.650 3.960 0.000 0.000 0.248 105 G C 0.306 175.165 174.900 -0.070 0.000 0.979 105 G CA 0.101 45.183 45.100 -0.031 0.000 0.650 105 G HN 0.438 nan 8.290 nan 0.000 0.529 106 Q N 0.213 119.958 119.800 -0.090 0.000 2.314 106 Q HA 0.530 4.870 4.340 0.000 0.000 0.258 106 Q C -0.229 175.627 176.000 -0.240 0.000 0.954 106 Q CA -0.283 55.397 55.803 -0.205 0.000 0.890 106 Q CB 1.050 29.649 28.738 -0.232 0.000 1.210 106 Q HN 0.250 nan 8.270 nan 0.000 0.410 107 V N 4.933 124.627 119.914 -0.366 0.000 2.555 107 V HA 0.505 4.625 4.120 0.000 0.000 0.302 107 V C -0.980 174.827 176.094 -0.479 0.000 1.038 107 V CA -0.579 61.563 62.300 -0.263 0.000 0.887 107 V CB 1.284 33.019 31.823 -0.147 0.000 0.991 107 V HN 0.643 nan 8.190 nan 0.000 0.434 108 F N 1.303 121.250 119.950 -0.004 0.000 2.518 108 F HA 0.574 5.101 4.527 0.000 0.000 0.323 108 F C 0.359 176.233 175.800 0.122 0.000 1.129 108 F CA -0.514 57.477 58.000 -0.014 0.000 0.920 108 F CB 2.389 41.304 39.000 -0.141 0.000 1.160 108 F HN 0.296 nan 8.300 nan 0.000 0.440 109 T N 2.768 117.448 114.554 0.210 0.000 2.842 109 T HA 0.357 4.707 4.350 0.000 0.000 0.308 109 T C -0.973 173.800 174.700 0.121 0.000 1.041 109 T CA -0.736 61.454 62.100 0.151 0.000 0.964 109 T CB 0.524 69.409 68.868 0.028 0.000 0.972 109 T HN 0.309 nan 8.240 nan 0.000 0.460 110 D N 1.701 122.219 120.400 0.197 0.000 2.272 110 D HA 0.595 5.236 4.640 0.000 0.000 0.247 110 D C -0.342 175.977 176.300 0.032 0.000 0.990 110 D CA -0.493 53.584 54.000 0.127 0.000 0.931 110 D CB 2.012 42.960 40.800 0.246 0.000 1.195 110 D HN 0.194 nan 8.370 nan 0.000 0.477 111 V N 1.640 121.593 119.914 0.065 0.000 2.555 111 V HA 0.286 4.406 4.120 0.000 0.000 0.302 111 V C 0.070 176.166 176.094 0.004 0.000 1.038 111 V CA -0.945 61.389 62.300 0.057 0.000 0.887 111 V CB 1.873 33.883 31.823 0.312 0.000 0.991 111 V HN 0.377 nan 8.190 nan 0.000 0.434 112 I N 3.737 124.218 120.570 -0.147 0.000 2.421 112 I HA 0.202 4.372 4.170 0.000 0.000 0.291 112 I C 1.273 177.355 176.117 -0.059 0.000 1.089 112 I CA 0.375 61.577 61.300 -0.165 0.000 1.354 112 I CB 0.535 38.407 38.000 -0.213 0.000 1.413 112 I HN 0.820 nan 8.210 nan 0.000 0.513 113 A N 6.764 129.477 122.820 -0.178 0.000 1.975 113 A HA -0.013 4.307 4.320 0.000 0.000 0.215 113 A C 0.508 178.119 177.584 0.046 0.000 1.170 113 A CA 0.844 52.542 52.037 -0.566 0.000 0.656 113 A CB 0.152 18.425 19.000 -1.211 0.000 0.821 113 A HN 0.666 nan 8.150 nan 0.000 0.449 114 Y N -1.430 118.886 120.300 0.028 0.000 2.474 114 Y HA 0.493 5.043 4.550 0.000 0.000 0.326 114 Y C -1.012 174.958 175.900 0.116 0.000 1.160 114 Y CA -0.406 57.771 58.100 0.129 0.000 1.056 114 Y CB 1.100 39.639 38.460 0.131 0.000 1.330 114 Y HN 0.024 nan 8.280 nan 0.000 0.447 115 S N 4.480 119.885 115.700 -0.491 0.000 2.546 115 S HA 0.556 5.027 4.470 0.000 0.000 0.272 115 S C -2.056 172.315 174.600 -0.383 0.000 1.140 115 S CA -0.531 57.505 58.200 -0.273 0.000 0.920 115 S CB 1.542 64.684 63.200 -0.097 0.000 1.083 115 S HN 0.797 nan 8.310 nan 0.000 0.476 116 D N 1.083 121.401 120.400 -0.136 0.000 2.687 116 D HA 0.427 5.067 4.640 0.000 0.000 0.264 116 D C 0.465 176.804 176.300 0.065 0.000 1.091 116 D CA -0.482 53.505 54.000 -0.022 0.000 1.123 116 D CB 1.662 42.513 40.800 0.085 0.000 1.407 116 D HN 0.484 nan 8.370 nan 0.000 0.591 117 D N -0.366 120.079 120.400 0.076 0.000 2.158 117 D HA -0.163 4.477 4.640 0.000 0.000 0.197 117 D C 0.870 177.258 176.300 0.146 0.000 0.995 117 D CA 1.298 55.349 54.000 0.086 0.000 0.846 117 D CB -0.045 40.790 40.800 0.058 0.000 0.941 117 D HN 0.415 nan 8.370 nan 0.000 0.456 118 N N -0.697 118.092 118.700 0.147 0.000 2.238 118 N HA 0.080 4.821 4.740 0.000 0.000 0.235 118 N C -0.575 175.064 175.510 0.215 0.000 1.209 118 N CA -0.444 52.681 53.050 0.126 0.000 0.879 118 N CB -0.527 37.963 38.487 0.005 0.000 1.136 118 N HN 0.236 nan 8.380 nan 0.000 0.517 119 c N -1.871 116.928 118.600 0.332 0.000 3.239 119 c HA 0.762 5.332 4.570 0.000 0.000 0.329 119 c C -1.943 172.342 174.090 0.326 0.000 1.252 119 c CA -1.071 55.481 56.329 0.372 0.000 1.323 119 c CB 1.821 44.485 42.510 0.257 0.000 1.663 119 c HN 0.215 nan 8.230 nan 0.000 0.487 120 D N 0.968 121.587 120.400 0.365 0.000 2.819 120 D HA 0.567 5.207 4.640 0.000 0.000 0.232 120 D C -1.182 175.343 176.300 0.375 0.000 1.160 120 D CA -0.193 53.970 54.000 0.272 0.000 0.858 120 D CB 2.501 43.380 40.800 0.132 0.000 1.610 120 D HN 0.534 nan 8.370 nan 0.000 0.481 121 V N 2.694 122.815 119.914 0.345 0.000 2.334 121 V HA 0.411 4.531 4.120 0.000 0.000 0.281 121 V C 0.155 176.453 176.094 0.340 0.000 1.016 121 V CA -0.541 62.011 62.300 0.420 0.000 0.832 121 V CB 1.123 33.190 31.823 0.408 0.000 0.999 121 V HN 0.392 nan 8.190 nan 0.000 0.439 122 I N 4.913 125.751 120.570 0.447 0.000 2.441 122 I HA 0.422 4.592 4.170 0.000 0.000 0.295 122 I C -0.991 175.373 176.117 0.411 0.000 0.994 122 I CA -0.881 60.616 61.300 0.329 0.000 1.144 122 I CB 1.856 40.046 38.000 0.316 0.000 1.314 122 I HN 0.545 nan 8.210 nan 0.000 0.445 123 Y N 6.454 126.818 120.300 0.107 0.000 2.330 123 Y HA 0.515 5.065 4.550 0.000 0.000 0.336 123 Y C -0.675 175.239 175.900 0.023 0.000 1.036 123 Y CA -0.849 57.223 58.100 -0.047 0.000 1.125 123 Y CB 1.387 39.927 38.460 0.134 0.000 1.194 123 Y HN 0.214 nan 8.280 nan 0.000 0.469 124 V N 10.042 129.615 119.914 -0.569 0.000 2.311 124 V HA 0.226 4.347 4.120 0.000 0.000 0.275 124 V C -1.909 173.643 176.094 -0.904 0.000 1.022 124 V CA -1.564 60.424 62.300 -0.520 0.000 0.830 124 V CB 1.246 32.819 31.823 -0.415 0.000 1.012 124 V HN 0.754 nan 8.190 nan 0.000 0.452 125 P HA -0.030 nan 4.420 nan 0.000 0.221 125 P C 1.192 178.335 177.300 -0.261 0.000 1.145 125 P CA 1.575 64.394 63.100 -0.468 0.000 0.795 125 P CB 0.155 31.797 31.700 -0.096 0.000 0.775 126 G N -1.196 107.460 108.800 -0.240 0.000 2.149 126 G HA2 -0.225 3.735 3.960 0.000 0.000 0.235 126 G HA3 -0.225 3.735 3.960 0.000 0.000 0.235 126 G C 0.599 175.447 174.900 -0.086 0.000 1.018 126 G CA 0.599 45.605 45.100 -0.155 0.000 0.728 126 G HN 0.451 nan 8.290 nan 0.000 0.508 127 T N -3.810 110.698 114.554 -0.076 0.000 3.084 127 T HA 0.376 4.726 4.350 0.000 0.000 0.270 127 T C 0.395 175.053 174.700 -0.069 0.000 1.008 127 T CA 0.540 62.607 62.100 -0.055 0.000 0.900 127 T CB 0.619 69.465 68.868 -0.037 0.000 1.084 127 T HN 0.051 nan 8.240 nan 0.000 0.538 128 D N 1.842 122.200 120.400 -0.071 0.000 2.894 128 D HA 0.353 4.993 4.640 0.000 0.000 0.273 128 D C 1.323 177.560 176.300 -0.104 0.000 1.328 128 D CA 0.013 53.941 54.000 -0.120 0.000 0.845 128 D CB 0.174 40.905 40.800 -0.114 0.000 1.072 128 D HN 0.570 nan 8.370 nan 0.000 0.484 129 G N 2.261 111.017 108.800 -0.074 0.000 2.221 129 G HA2 -0.291 3.669 3.960 0.000 0.000 0.265 129 G HA3 -0.291 3.669 3.960 0.000 0.000 0.265 129 G C 0.196 175.085 174.900 -0.019 0.000 1.041 129 G CA 0.302 45.372 45.100 -0.051 0.000 0.807 129 G HN 0.484 nan 8.290 nan 0.000 0.502 130 N N -1.016 117.666 118.700 -0.031 0.000 2.697 130 N HA 0.542 5.282 4.740 0.000 0.000 0.272 130 N C -0.741 174.705 175.510 -0.107 0.000 1.381 130 N CA -1.081 51.935 53.050 -0.057 0.000 0.797 130 N CB 1.028 39.471 38.487 -0.073 0.000 1.523 130 N HN 0.273 nan 8.380 nan 0.000 0.518 131 E N -0.130 119.978 120.200 -0.152 0.000 2.313 131 E HA 0.010 4.360 4.350 0.000 0.000 0.276 131 E C -0.636 175.789 176.600 -0.292 0.000 1.031 131 E CA -0.392 55.918 56.400 -0.150 0.000 0.857 131 E CB 0.771 30.456 29.700 -0.026 0.000 1.040 131 E HN 0.430 nan 8.360 nan 0.000 0.408 132 E N 2.783 122.881 120.200 -0.170 0.000 2.360 132 E HA 0.322 4.672 4.350 0.000 0.000 0.269 132 E C -0.366 176.157 176.600 -0.128 0.000 1.022 132 E CA 0.262 56.537 56.400 -0.208 0.000 0.887 132 E CB 1.017 30.668 29.700 -0.082 0.000 0.990 132 E HN 0.731 nan 8.360 nan 0.000 0.426 133 G N 2.728 111.402 108.800 -0.210 0.000 2.325 133 G HA2 0.271 4.231 3.960 0.000 0.000 0.295 133 G HA3 0.271 4.231 3.960 0.000 0.000 0.295 133 G C -1.999 172.912 174.900 0.020 0.000 1.274 133 G CA -0.763 44.397 45.100 0.099 0.000 0.857 133 G HN 0.436 nan 8.290 nan 0.000 0.499 134 Y N 0.058 120.660 120.300 0.503 0.000 2.570 134 Y HA 0.697 5.247 4.550 0.000 0.000 0.345 134 Y C 0.154 176.479 175.900 0.709 0.000 1.014 134 Y CA -0.696 57.742 58.100 0.564 0.000 1.063 134 Y CB 2.543 41.253 38.460 0.417 0.000 1.272 134 Y HN 0.538 nan 8.280 nan 0.000 0.477 135 E N 1.520 122.223 120.200 0.838 0.000 2.317 135 E HA 0.568 4.918 4.350 0.000 0.000 0.270 135 E C -1.928 174.939 176.600 0.445 0.000 0.885 135 E CA -1.124 55.623 56.400 0.577 0.000 0.760 135 E CB 3.026 33.107 29.700 0.635 0.000 1.227 135 E HN 0.329 nan 8.360 nan 0.000 0.434 136 L N 2.450 123.644 121.223 -0.050 0.000 2.349 136 L HA 0.566 4.906 4.340 0.000 0.000 0.278 136 L C -2.077 174.787 176.870 -0.011 0.000 0.996 136 L CA -0.316 54.471 54.840 -0.089 0.000 0.825 136 L CB 0.595 42.243 42.059 -0.685 0.000 1.243 136 L HN 0.517 nan 8.230 nan 0.000 0.412 137 W N 3.693 125.079 121.300 0.144 0.000 2.736 137 W HA 0.807 5.467 4.660 0.000 0.000 0.335 137 W C 0.035 176.713 176.519 0.265 0.000 1.059 137 W CA -0.470 57.014 57.345 0.232 0.000 1.226 137 W CB 2.284 31.937 29.460 0.323 0.000 1.416 137 W HN 0.603 nan 8.180 nan 0.000 0.505 138 T N -0.501 114.317 114.554 0.439 0.000 2.821 138 T HA 0.273 4.623 4.350 0.000 0.000 0.306 138 T C 0.859 175.548 174.700 -0.019 0.000 1.313 138 T CA -0.012 62.208 62.100 0.200 0.000 1.012 138 T CB 1.170 70.110 68.868 0.119 0.000 1.298 138 T HN 0.506 nan 8.240 nan 0.000 0.502 139 T N -0.829 113.556 114.554 -0.282 0.000 3.067 139 T HA 0.177 4.528 4.350 0.000 0.000 0.261 139 T C 0.312 175.008 174.700 -0.006 0.000 1.110 139 T CA 0.493 62.404 62.100 -0.314 0.000 1.113 139 T CB 0.008 68.609 68.868 -0.444 0.000 0.917 139 T HN 0.445 nan 8.240 nan 0.000 0.499 140 D N 0.779 121.146 120.400 -0.054 0.000 2.469 140 D HA 0.196 4.836 4.640 0.000 0.000 0.251 140 D C 0.461 176.605 176.300 -0.259 0.000 1.173 140 D CA -1.125 52.753 54.000 -0.204 0.000 0.882 140 D CB 1.016 41.698 40.800 -0.197 0.000 1.129 140 D HN 0.345 nan 8.370 nan 0.000 0.549 141 Y N 1.514 121.615 120.300 -0.333 0.000 2.574 141 Y HA 0.117 4.667 4.550 0.000 0.000 0.294 141 Y C 0.950 176.771 175.900 -0.131 0.000 1.142 141 Y CA 0.569 58.509 58.100 -0.266 0.000 1.314 141 Y CB -0.060 38.147 38.460 -0.421 0.000 0.991 141 Y HN 0.140 nan 8.280 nan 0.000 0.555 142 D N -0.311 119.845 120.400 -0.407 0.000 2.355 142 D HA 0.016 4.656 4.640 0.000 0.000 0.206 142 D C -0.244 175.980 176.300 -0.127 0.000 1.010 142 D CA 0.416 54.298 54.000 -0.197 0.000 0.875 142 D CB 0.060 40.703 40.800 -0.262 0.000 0.966 142 D HN 0.375 nan 8.370 nan 0.000 0.512 143 N N 1.126 119.740 118.700 -0.144 0.000 2.626 143 N HA 0.265 5.005 4.740 0.000 0.000 0.249 143 N C -0.532 174.942 175.510 -0.060 0.000 1.021 143 N CA -0.183 52.815 53.050 -0.088 0.000 0.886 143 N CB 2.057 40.488 38.487 -0.093 0.000 1.149 143 N HN 0.031 nan 8.380 nan 0.000 0.517 144 I N 2.575 123.124 120.570 -0.035 0.000 2.342 144 I HA 0.243 4.413 4.170 0.000 0.000 0.291 144 I C -1.855 174.262 176.117 -0.001 0.000 1.010 144 I CA -1.720 59.571 61.300 -0.014 0.000 1.308 144 I CB 0.739 38.730 38.000 -0.015 0.000 1.400 144 I HN 0.055 nan 8.210 nan 0.000 0.488 145 P HA 0.063 nan 4.420 nan 0.000 0.267 145 P C 0.419 177.735 177.300 0.026 0.000 1.205 145 P CA -0.046 63.072 63.100 0.030 0.000 0.765 145 P CB 1.074 32.813 31.700 0.064 0.000 0.828 146 A N 4.237 127.064 122.820 0.011 0.000 1.933 146 A HA -0.214 4.106 4.320 0.000 0.000 0.218 146 A C 1.984 179.554 177.584 -0.022 0.000 1.175 146 A CA 1.798 53.831 52.037 -0.006 0.000 0.628 146 A CB -1.072 17.921 19.000 -0.012 0.000 0.814 146 A HN 0.705 nan 8.150 nan 0.000 0.444 147 N N 0.413 119.111 118.700 -0.003 0.000 2.069 147 N HA -0.182 4.558 4.740 0.000 0.000 0.191 147 N C 1.717 177.162 175.510 -0.109 0.000 1.031 147 N CA 2.262 55.285 53.050 -0.046 0.000 0.852 147 N CB -1.337 37.180 38.487 0.049 0.000 1.018 147 N HN 0.402 nan 8.380 nan 0.000 0.423 148 c N 0.069 118.705 118.600 0.060 0.000 2.446 148 c HA 0.106 4.676 4.570 0.000 0.000 0.277 148 c C 2.813 176.923 174.090 0.033 0.000 1.275 148 c CA 0.189 56.582 56.329 0.106 0.000 1.727 148 c CB -1.435 41.214 42.510 0.232 0.000 2.010 148 c HN 0.495 nan 8.230 nan 0.000 0.486 149 L N 1.979 123.219 121.223 0.028 0.000 2.042 149 L HA -0.119 4.221 4.340 0.000 0.000 0.210 149 L C 2.072 178.954 176.870 0.020 0.000 1.076 149 L CA 1.973 56.840 54.840 0.046 0.000 0.749 149 L CB -1.000 41.071 42.059 0.020 0.000 0.893 149 L HN 0.320 nan 8.230 nan 0.000 0.432 150 N N -0.347 118.305 118.700 -0.080 0.000 2.142 150 N HA -0.151 4.589 4.740 0.000 0.000 0.186 150 N C 1.765 177.104 175.510 -0.285 0.000 1.023 150 N CA 1.046 54.005 53.050 -0.152 0.000 0.852 150 N CB -0.195 38.192 38.487 -0.166 0.000 0.998 150 N HN 0.328 nan 8.380 nan 0.000 0.424 151 K N 0.604 120.756 120.400 -0.413 0.000 2.057 151 K HA -0.083 4.237 4.320 0.000 0.000 0.207 151 K C 1.972 178.214 176.600 -0.595 0.000 1.049 151 K CA 0.485 56.342 56.287 -0.718 0.000 0.931 151 K CB -0.739 31.213 32.500 -0.914 0.000 0.714 151 K HN 0.205 nan 8.250 nan 0.000 0.440 152 F N 3.048 122.794 119.950 -0.341 0.000 2.102 152 F HA -0.204 4.323 4.527 0.000 0.000 0.298 152 F C 1.788 177.451 175.800 -0.227 0.000 1.105 152 F CA 1.510 59.391 58.000 -0.198 0.000 1.239 152 F CB -0.310 38.667 39.000 -0.038 0.000 0.991 152 F HN 0.041 nan 8.300 nan 0.000 0.474 153 N N 0.632 119.219 118.700 -0.188 0.000 2.223 153 N HA -0.204 4.536 4.740 0.000 0.000 0.185 153 N C 1.913 177.243 175.510 -0.301 0.000 1.016 153 N CA 1.419 54.324 53.050 -0.241 0.000 0.863 153 N CB -0.569 37.879 38.487 -0.064 0.000 0.983 153 N HN 0.602 nan 8.380 nan 0.000 0.429 154 E N -0.190 119.800 120.200 -0.350 0.000 2.028 154 E HA -0.172 4.178 4.350 0.000 0.000 0.191 154 E C 1.139 177.603 176.600 -0.227 0.000 0.988 154 E CA 1.012 57.224 56.400 -0.313 0.000 0.799 154 E CB -0.038 29.393 29.700 -0.449 0.000 0.755 154 E HN 0.307 nan 8.360 nan 0.000 0.447 155 Y N -0.294 119.772 120.300 -0.391 0.000 2.395 155 Y HA 0.150 4.701 4.550 0.000 0.000 0.293 155 Y C 2.032 177.487 175.900 -0.742 0.000 1.123 155 Y CA 0.637 58.433 58.100 -0.506 0.000 1.227 155 Y CB -0.506 37.511 38.460 -0.739 0.000 1.012 155 Y HN 0.125 nan 8.280 nan 0.000 0.552 156 A N -0.153 122.245 122.820 -0.703 0.000 2.278 156 A HA 0.206 4.526 4.320 0.000 0.000 0.212 156 A C 0.877 178.323 177.584 -0.229 0.000 1.213 156 A CA -0.081 51.615 52.037 -0.569 0.000 0.840 156 A CB -0.827 17.622 19.000 -0.919 0.000 0.866 156 A HN 0.072 nan 8.150 nan 0.000 0.489 157 V N 0.233 120.048 119.914 -0.166 0.000 2.814 157 V HA 0.333 4.453 4.120 0.000 0.000 0.307 157 V C 1.447 177.536 176.094 -0.008 0.000 1.089 157 V CA 1.819 64.075 62.300 -0.073 0.000 1.212 157 V CB 0.411 32.206 31.823 -0.047 0.000 0.912 157 V HN 1.583 nan 8.190 nan 0.000 0.497 158 G N 5.036 113.838 108.800 0.004 0.000 2.176 158 G HA2 -0.234 3.726 3.960 0.000 0.000 0.253 158 G HA3 -0.234 3.726 3.960 0.000 0.000 0.253 158 G C 0.250 175.180 174.900 0.050 0.000 0.979 158 G CA 0.576 45.695 45.100 0.031 0.000 0.641 158 G HN 0.871 nan 8.290 nan 0.000 0.530 159 R N -0.608 119.922 120.500 0.051 0.000 3.006 159 R HA 0.681 5.021 4.340 0.000 0.000 0.235 159 R C -0.825 175.514 176.300 0.065 0.000 1.362 159 R CA -0.988 55.161 56.100 0.081 0.000 1.067 159 R CB 0.723 31.100 30.300 0.129 0.000 1.396 159 R HN 0.055 nan 8.270 nan 0.000 0.504 160 E N 1.358 121.608 120.200 0.082 0.000 2.092 160 E HA 0.215 4.565 4.350 0.000 0.000 0.271 160 E C -0.845 175.809 176.600 0.090 0.000 0.919 160 E CA -0.209 56.231 56.400 0.067 0.000 0.760 160 E CB 1.806 31.538 29.700 0.053 0.000 1.106 160 E HN 0.392 nan 8.360 nan 0.000 0.408 161 T N 3.670 118.282 114.554 0.097 0.000 2.889 161 T HA 0.491 4.842 4.350 0.000 0.000 0.291 161 T C 0.473 175.224 174.700 0.085 0.000 0.995 161 T CA -0.505 61.691 62.100 0.160 0.000 1.092 161 T CB 0.838 69.847 68.868 0.235 0.000 0.954 161 T HN 0.418 nan 8.240 nan 0.000 0.506 162 R N 0.956 121.487 120.500 0.051 0.000 2.774 162 R HA 0.584 4.924 4.340 0.000 0.000 0.272 162 R C -1.725 174.529 176.300 -0.077 0.000 1.000 162 R CA -1.023 55.055 56.100 -0.036 0.000 0.906 162 R CB 1.162 31.404 30.300 -0.096 0.000 1.227 162 R HN 0.292 nan 8.270 nan 0.000 0.468 163 D N 0.804 121.145 120.400 -0.099 0.000 2.304 163 D HA 0.247 4.887 4.640 0.000 0.000 0.247 163 D C 0.392 176.590 176.300 -0.171 0.000 1.089 163 D CA -0.350 53.580 54.000 -0.117 0.000 0.910 163 D CB 2.169 42.911 40.800 -0.096 0.000 1.199 163 D HN 0.339 nan 8.370 nan 0.000 0.426 164 V N 0.754 120.570 119.914 -0.163 0.000 3.671 164 V HA 0.155 4.275 4.120 0.000 0.000 0.202 164 V C 0.105 176.117 176.094 -0.138 0.000 1.188 164 V CA -0.127 62.063 62.300 -0.183 0.000 1.325 164 V CB -0.046 31.671 31.823 -0.176 0.000 1.470 164 V HN 0.377 nan 8.190 nan 0.000 0.520 165 F N 2.965 122.805 119.950 -0.184 0.000 2.404 165 F HA 0.575 5.102 4.527 0.000 0.000 0.358 165 F C 0.302 175.974 175.800 -0.213 0.000 1.120 165 F CA -0.257 57.630 58.000 -0.189 0.000 1.144 165 F CB 0.699 39.629 39.000 -0.116 0.000 1.133 165 F HN 0.345 nan 8.300 nan 0.000 0.495 166 T N 0.181 114.547 114.554 -0.315 0.000 2.838 166 T HA 0.290 4.640 4.350 0.000 0.000 0.292 166 T C 0.914 175.407 174.700 -0.346 0.000 1.113 166 T CA -0.101 61.916 62.100 -0.138 0.000 1.008 166 T CB 1.152 69.954 68.868 -0.110 0.000 1.259 166 T HN 0.438 nan 8.240 nan 0.000 0.520 167 S N 0.359 116.012 115.700 -0.079 0.000 2.440 167 S HA -0.097 4.373 4.470 0.000 0.000 0.238 167 S C 2.282 176.780 174.600 -0.170 0.000 1.010 167 S CA 0.895 59.064 58.200 -0.051 0.000 0.972 167 S CB -1.198 62.083 63.200 0.135 0.000 0.774 167 S HN 1.169 nan 8.310 nan 0.000 0.501 168 A N 0.329 123.034 122.820 -0.192 0.000 2.125 168 A HA -0.014 4.306 4.320 0.000 0.000 0.219 168 A C 2.223 179.648 177.584 -0.265 0.000 1.156 168 A CA 1.190 53.115 52.037 -0.186 0.000 0.671 168 A CB -1.392 17.511 19.000 -0.161 0.000 0.794 168 A HN 0.723 nan 8.150 nan 0.000 0.459 169 c N -0.957 117.374 118.600 -0.448 0.000 2.448 169 c HA 0.314 4.884 4.570 0.000 0.000 0.280 169 c C 0.943 174.825 174.090 -0.348 0.000 1.398 169 c CA 0.001 56.002 56.329 -0.547 0.000 1.774 169 c CB -1.503 40.299 42.510 -1.180 0.000 1.888 169 c HN 0.486 nan 8.230 nan 0.000 0.519 170 L N 0.521 121.594 121.223 -0.251 0.000 2.341 170 L HA 0.466 4.807 4.340 0.000 0.000 0.267 170 L C -0.595 176.239 176.870 -0.060 0.000 1.009 170 L CA -0.340 54.437 54.840 -0.105 0.000 0.819 170 L CB 1.128 43.170 42.059 -0.030 0.000 1.323 170 L HN -0.083 nan 8.230 nan 0.000 0.425 171 E N 3.189 123.373 120.200 -0.026 0.000 2.103 171 E HA 0.381 4.731 4.350 0.000 0.000 0.254 171 E C -0.587 176.019 176.600 0.009 0.000 0.940 171 E CA -0.433 55.959 56.400 -0.014 0.000 0.771 171 E CB 1.327 31.018 29.700 -0.015 0.000 1.153 171 E HN 0.284 nan 8.360 nan 0.000 0.428 172 I N 1.230 121.811 120.570 0.019 0.000 2.612 172 I HA 0.462 4.632 4.170 0.000 0.000 0.295 172 I C 1.162 177.293 176.117 0.024 0.000 1.011 172 I CA 0.030 61.351 61.300 0.035 0.000 1.326 172 I CB 0.545 38.579 38.000 0.056 0.000 1.427 172 I HN 0.614 nan 8.210 nan 0.000 0.537 173 A N 3.917 126.752 122.820 0.025 0.000 5.678 173 A HA 0.288 4.608 4.320 0.000 0.000 0.225 173 A C -0.492 177.101 177.584 0.014 0.000 2.421 173 A CA -0.001 52.047 52.037 0.018 0.000 0.702 173 A CB -1.611 17.396 19.000 0.013 0.000 0.849 173 A HN 2.025 nan 8.150 nan 0.000 0.324 174 A N -1.213 121.612 122.820 0.010 0.000 2.577 174 A HA 1.031 5.351 4.320 0.000 0.000 0.297 174 A C 0.047 177.634 177.584 0.005 0.000 1.060 174 A CA 1.395 53.437 52.037 0.008 0.000 0.697 174 A CB 0.188 19.193 19.000 0.009 0.000 1.281 174 A HN 3.237 nan 8.150 nan 0.000 0.402 175 A N 0.000 122.822 122.820 0.004 0.000 2.254 175 A HA 0.000 4.320 4.320 0.000 0.000 0.244 175 A CA 0.000 52.038 52.037 0.002 0.000 0.836 175 A CB 0.000 19.001 19.000 0.002 0.000 0.831 175 A HN 0.000 nan 8.150 nan 0.000 0.486