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 1bxw_1_A DATA FIRST_RESID 0 DATA SEQUENCE MAPKDNTWYT GAKLGWSQYH DTGLINNNGP THENKLGAGA FGGYQVNPYV DATA SEQUENCE GFEMGYDWLG RMPYKGSVEN GAYKAQGVQL TAKLGYPITD DLDIYTRLGG DATA SEQUENCE MVWRADTYSN VYGKNHDTGV SPVFAGGVEY AITPEIATRL EYQWTNNIGD DATA SEQUENCE AHTIGTRPDN GMLSLGVSYR FG 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 M HA 0.000 nan 4.480 nan 0.000 0.227 0 M C 0.000 176.167 176.300 -0.222 0.000 1.140 0 M CA 0.000 55.172 55.300 -0.213 0.000 0.988 0 M CB 0.000 32.476 32.600 -0.206 0.000 1.302 1 A N 2.703 125.376 122.820 -0.245 0.000 2.346 1 A HA 0.780 5.099 4.320 -0.001 0.000 0.252 1 A C -2.467 174.968 177.584 -0.250 0.000 1.089 1 A CA -0.738 51.139 52.037 -0.267 0.000 0.797 1 A CB -0.342 18.484 19.000 -0.290 0.000 1.047 1 A HN 0.435 nan 8.150 nan 0.000 0.494 2 P HA 0.070 nan 4.420 nan 0.000 0.267 2 P C -0.322 176.870 177.300 -0.180 0.000 1.201 2 P CA 0.057 63.029 63.100 -0.213 0.000 0.775 2 P CB 0.335 31.909 31.700 -0.210 0.000 0.854 3 K N 1.665 121.984 120.400 -0.134 0.000 2.380 3 K HA -0.041 4.279 4.320 -0.001 0.000 0.267 3 K C 0.983 177.500 176.600 -0.138 0.000 0.990 3 K CA 0.090 56.306 56.287 -0.117 0.000 0.946 3 K CB 0.084 32.541 32.500 -0.071 0.000 0.937 3 K HN 0.415 nan 8.250 nan 0.000 0.491 4 D N 1.475 121.798 120.400 -0.128 0.000 2.269 4 D HA -0.208 4.432 4.640 -0.001 0.000 0.191 4 D C 0.156 176.340 176.300 -0.193 0.000 1.007 4 D CA 1.832 55.745 54.000 -0.145 0.000 0.855 4 D CB -0.135 40.613 40.800 -0.087 0.000 0.979 4 D HN 0.476 nan 8.370 nan 0.000 0.452 5 N N -0.502 118.125 118.700 -0.122 0.000 2.908 5 N HA 0.213 4.953 4.740 -0.001 0.000 0.316 5 N C -1.019 174.427 175.510 -0.108 0.000 1.619 5 N CA -0.187 52.761 53.050 -0.171 0.000 1.045 5 N CB 0.959 39.499 38.487 0.088 0.000 1.357 5 N HN 0.124 nan 8.380 nan 0.000 0.501 6 T N -3.426 110.969 114.554 -0.265 0.000 2.942 6 T HA 0.596 4.946 4.350 -0.001 0.000 0.289 6 T C -0.495 174.134 174.700 -0.119 0.000 1.044 6 T CA -0.812 61.269 62.100 -0.032 0.000 1.023 6 T CB 1.302 70.220 68.868 0.084 0.000 1.123 6 T HN 0.085 nan 8.240 nan 0.000 0.512 7 W N 0.843 122.308 121.300 0.276 0.000 2.509 7 W HA 0.674 5.333 4.660 -0.001 0.000 0.351 7 W C -0.694 176.119 176.519 0.491 0.000 1.107 7 W CA -0.623 56.906 57.345 0.308 0.000 1.264 7 W CB 0.920 30.500 29.460 0.199 0.000 1.312 7 W HN 0.909 nan 8.180 nan 0.000 0.608 8 Y N -1.287 119.358 120.300 0.575 0.000 2.625 8 Y HA 0.859 5.409 4.550 -0.001 0.000 0.338 8 Y C -0.554 175.593 175.900 0.413 0.000 1.123 8 Y CA -1.648 56.699 58.100 0.412 0.000 1.046 8 Y CB 1.266 39.831 38.460 0.174 0.000 1.299 8 Y HN 0.427 nan 8.280 nan 0.000 0.464 9 T N -1.175 113.609 114.554 0.385 0.000 2.883 9 T HA 0.928 5.278 4.350 -0.001 0.000 0.301 9 T C -0.431 174.172 174.700 -0.163 0.000 1.158 9 T CA -0.287 61.874 62.100 0.101 0.000 1.007 9 T CB 1.691 70.659 68.868 0.168 0.000 1.186 9 T HN 1.730 nan 8.240 nan 0.000 0.499 10 G N -0.556 107.808 108.800 -0.727 0.000 2.606 10 G HA2 0.844 4.804 3.960 -0.001 0.000 0.300 10 G HA3 0.844 4.804 3.960 -0.001 0.000 0.300 10 G C -1.705 172.753 174.900 -0.738 0.000 1.360 10 G CA -0.417 44.192 45.100 -0.819 0.000 0.783 10 G HN 1.274 nan 8.290 nan 0.000 0.484 11 A N -0.444 122.232 122.820 -0.240 0.000 2.527 11 A HA 0.978 5.297 4.320 -0.001 0.000 0.293 11 A C -0.698 176.989 177.584 0.172 0.000 1.117 11 A CA -0.512 51.523 52.037 -0.003 0.000 0.723 11 A CB 2.010 21.011 19.000 0.002 0.000 1.313 11 A HN 1.301 nan 8.150 nan 0.000 0.411 12 K N 0.363 120.840 120.400 0.129 0.000 2.536 12 K HA 0.781 5.100 4.320 -0.001 0.000 0.269 12 K C -1.850 174.738 176.600 -0.018 0.000 0.965 12 K CA -0.761 55.589 56.287 0.104 0.000 0.860 12 K CB 1.637 34.219 32.500 0.135 0.000 1.423 12 K HN 0.460 nan 8.250 nan 0.000 0.438 13 L N 1.302 122.527 121.223 0.004 0.000 2.313 13 L HA 0.634 4.973 4.340 -0.001 0.000 0.283 13 L C 0.020 176.896 176.870 0.009 0.000 1.013 13 L CA -0.735 54.099 54.840 -0.010 0.000 0.816 13 L CB 1.999 44.098 42.059 0.068 0.000 1.236 13 L HN 0.965 nan 8.230 nan 0.000 0.419 14 G N 1.677 110.447 108.800 -0.050 0.000 2.537 14 G HA2 0.678 4.637 3.960 -0.001 0.000 0.308 14 G HA3 0.678 4.637 3.960 -0.001 0.000 0.308 14 G C -2.174 172.780 174.900 0.089 0.000 1.237 14 G CA -0.502 44.546 45.100 -0.085 0.000 0.968 14 G HN 0.691 nan 8.290 nan 0.000 0.481 15 W N -0.279 120.986 121.300 -0.059 0.000 2.998 15 W HA 0.763 5.423 4.660 -0.000 0.000 0.335 15 W C -0.817 175.673 176.519 -0.047 0.000 1.110 15 W CA -1.443 55.872 57.345 -0.050 0.000 1.230 15 W CB 1.838 31.282 29.460 -0.026 0.000 1.405 15 W HN 0.618 nan 8.180 nan 0.000 0.493 16 S N 1.945 117.708 115.700 0.105 0.000 2.647 16 S HA 0.111 4.581 4.470 -0.001 0.000 0.300 16 S C 0.426 175.072 174.600 0.077 0.000 1.129 16 S CA -0.422 57.793 58.200 0.025 0.000 1.029 16 S CB 1.811 64.940 63.200 -0.117 0.000 1.007 16 S HN 0.663 nan 8.310 nan 0.000 0.484 17 Q N 3.371 123.184 119.800 0.021 0.000 2.436 17 Q HA 0.127 4.466 4.340 -0.001 0.000 0.209 17 Q C -0.887 175.099 176.000 -0.024 0.000 0.965 17 Q CA 1.129 56.918 55.803 -0.024 0.000 0.910 17 Q CB -0.177 28.503 28.738 -0.097 0.000 0.980 17 Q HN 0.735 nan 8.270 nan 0.000 0.491 18 Y N -5.323 115.043 120.300 0.111 0.000 2.189 18 Y HA 0.251 4.800 4.550 -0.002 0.000 0.318 18 Y C -0.956 175.012 175.900 0.114 0.000 1.382 18 Y CA -1.086 57.053 58.100 0.065 0.000 1.442 18 Y CB -0.750 37.730 38.460 0.033 0.000 1.276 18 Y HN -0.052 nan 8.280 nan 0.000 0.413 19 H N 1.785 120.883 119.070 0.048 0.000 2.652 19 H HA 0.295 4.851 4.556 -0.001 0.000 0.274 19 H C -0.232 175.101 175.328 0.009 0.000 1.021 19 H CA 0.814 56.857 56.048 -0.008 0.000 1.187 19 H CB 0.652 30.375 29.762 -0.066 0.000 1.505 19 H HN 0.892 nan 8.280 nan 0.000 0.530 20 D N -2.150 118.317 120.400 0.110 0.000 4.113 20 D HA 0.377 5.016 4.640 -0.001 0.000 0.322 20 D C -0.924 175.391 176.300 0.025 0.000 1.576 20 D CA 0.309 54.329 54.000 0.033 0.000 0.977 20 D CB 1.062 41.837 40.800 -0.040 0.000 1.429 20 D HN 0.050 nan 8.370 nan 0.000 0.645 21 T N -4.672 109.873 114.554 -0.015 0.000 2.984 21 T HA 0.419 4.768 4.350 -0.001 0.000 0.389 21 T C 0.505 175.197 174.700 -0.014 0.000 1.618 21 T CA -0.407 61.676 62.100 -0.030 0.000 0.949 21 T CB -0.789 68.034 68.868 -0.076 0.000 1.818 21 T HN 1.049 nan 8.240 nan 0.000 0.482 22 G N 2.119 110.919 108.800 0.000 0.000 2.586 22 G HA2 0.619 4.578 3.960 -0.001 0.000 0.199 22 G HA3 0.619 4.578 3.960 -0.001 0.000 0.199 22 G C 0.552 175.462 174.900 0.017 0.000 1.614 22 G CA 0.004 45.116 45.100 0.020 0.000 0.921 22 G HN 1.800 nan 8.290 nan 0.000 0.428 23 L N -1.085 120.149 121.223 0.020 0.000 0.586 23 L HA -0.135 4.205 4.340 -0.001 0.000 0.356 23 L C -0.934 175.951 176.870 0.025 0.000 1.004 23 L CA -0.112 54.739 54.840 0.018 0.000 1.223 23 L CB -0.629 41.434 42.059 0.007 0.000 0.012 23 L HN 0.369 nan 8.230 nan 0.000 0.092 24 I N 1.817 122.402 120.570 0.025 0.000 2.582 24 I HA 0.289 4.459 4.170 -0.001 0.000 0.292 24 I C 0.990 177.118 176.117 0.019 0.000 1.066 24 I CA -0.870 60.446 61.300 0.026 0.000 1.053 24 I CB 1.701 39.721 38.000 0.033 0.000 1.241 24 I HN 0.693 nan 8.210 nan 0.000 0.421 25 N N 3.585 122.295 118.700 0.017 0.000 1.285 25 N HA -0.267 4.472 4.740 -0.001 0.000 0.117 25 N C 0.195 175.712 175.510 0.013 0.000 0.384 25 N CA 1.721 54.778 53.050 0.013 0.000 0.817 25 N CB -0.802 37.692 38.487 0.011 0.000 0.792 25 N HN 0.655 nan 8.380 nan 0.000 1.363 26 N N 3.048 121.756 118.700 0.014 0.000 1.920 26 N HA -0.122 4.617 4.740 -0.001 0.000 0.307 26 N C -0.115 175.405 175.510 0.017 0.000 1.305 26 N CA 0.604 53.663 53.050 0.014 0.000 0.800 26 N CB -0.382 38.115 38.487 0.016 0.000 1.035 26 N HN 0.345 nan 8.380 nan 0.000 0.498 27 N N 1.191 119.900 118.700 0.015 0.000 2.441 27 N HA 0.041 4.780 4.740 -0.001 0.000 0.251 27 N C 1.246 176.769 175.510 0.022 0.000 1.242 27 N CA 0.272 53.332 53.050 0.016 0.000 0.898 27 N CB 0.905 39.400 38.487 0.013 0.000 1.100 27 N HN 0.655 nan 8.380 nan 0.000 0.443 28 G N 1.299 110.114 108.800 0.026 0.000 2.621 28 G HA2 0.156 4.115 3.960 -0.001 0.000 0.209 28 G HA3 0.156 4.115 3.960 -0.001 0.000 0.209 28 G C -2.045 172.877 174.900 0.036 0.000 1.379 28 G CA 0.161 45.281 45.100 0.033 0.000 0.766 28 G HN 0.464 nan 8.290 nan 0.000 0.599 29 P HA 0.229 nan 4.420 nan 0.000 0.279 29 P C 0.293 177.618 177.300 0.041 0.000 1.276 29 P CA 0.486 63.613 63.100 0.046 0.000 0.801 29 P CB 1.541 33.271 31.700 0.050 0.000 1.127 30 T N -5.759 108.826 114.554 0.052 0.000 3.000 30 T HA 0.374 4.723 4.350 -0.001 0.000 0.248 30 T C 0.732 175.456 174.700 0.040 0.000 1.034 30 T CA 1.202 63.329 62.100 0.045 0.000 1.060 30 T CB -0.912 67.989 68.868 0.055 0.000 0.983 30 T HN 0.941 nan 8.240 nan 0.000 0.482 31 H N -0.303 118.798 119.070 0.052 0.000 2.866 31 H HA 0.728 5.283 4.556 -0.001 0.000 0.259 31 H C -1.606 173.772 175.328 0.083 0.000 1.442 31 H CA -0.839 55.243 56.048 0.057 0.000 1.156 31 H CB 0.275 30.071 29.762 0.058 0.000 1.785 31 H HN 0.699 nan 8.280 nan 0.000 0.456 32 E N 1.093 121.361 120.200 0.114 0.000 2.413 32 E HA 0.558 4.907 4.350 -0.001 0.000 0.277 32 E C -1.836 174.838 176.600 0.124 0.000 0.958 32 E CA -1.128 55.339 56.400 0.112 0.000 0.779 32 E CB 2.459 32.209 29.700 0.084 0.000 1.278 32 E HN 0.628 nan 8.360 nan 0.000 0.456 33 N N 1.402 120.163 118.700 0.102 0.000 2.310 33 N HA 0.357 5.097 4.740 -0.001 0.000 0.292 33 N C -1.637 173.925 175.510 0.088 0.000 1.049 33 N CA -0.709 52.399 53.050 0.096 0.000 0.849 33 N CB 2.216 40.754 38.487 0.084 0.000 1.532 33 N HN 0.368 nan 8.380 nan 0.000 0.479 34 K N 1.421 121.868 120.400 0.079 0.000 2.324 34 K HA 0.641 4.960 4.320 -0.001 0.000 0.253 34 K C -0.777 175.873 176.600 0.083 0.000 0.932 34 K CA -0.316 56.009 56.287 0.063 0.000 0.799 34 K CB 2.268 34.762 32.500 -0.009 0.000 1.154 34 K HN 0.300 nan 8.250 nan 0.000 0.425 35 L N 1.225 122.501 121.223 0.087 0.000 2.388 35 L HA 0.854 5.193 4.340 -0.001 0.000 0.264 35 L C 0.084 176.971 176.870 0.028 0.000 0.998 35 L CA -0.695 54.198 54.840 0.088 0.000 0.817 35 L CB 2.374 44.494 42.059 0.102 0.000 1.338 35 L HN 0.856 nan 8.230 nan 0.000 0.414 36 G N 0.735 109.492 108.800 -0.072 0.000 2.561 36 G HA2 0.809 4.768 3.960 -0.001 0.000 0.310 36 G HA3 0.809 4.768 3.960 -0.001 0.000 0.310 36 G C -2.129 172.476 174.900 -0.491 0.000 1.292 36 G CA 0.196 45.114 45.100 -0.304 0.000 0.811 36 G HN 0.837 nan 8.290 nan 0.000 0.482 37 A N -2.177 120.001 122.820 -1.069 0.000 2.567 37 A HA 1.074 5.393 4.320 -0.001 0.000 0.289 37 A C -0.109 176.895 177.584 -0.967 0.000 1.177 37 A CA 0.087 51.534 52.037 -0.984 0.000 0.694 37 A CB 1.573 19.855 19.000 -1.198 0.000 1.292 37 A HN 2.470 nan 8.150 nan 0.000 0.425 38 G N -2.033 106.471 108.800 -0.494 0.000 2.523 38 G HA2 0.770 4.729 3.960 -0.001 0.000 0.291 38 G HA3 0.770 4.729 3.960 -0.001 0.000 0.291 38 G C -1.089 173.859 174.900 0.079 0.000 1.450 38 G CA 0.364 45.366 45.100 -0.163 0.000 0.790 38 G HN 2.018 nan 8.290 nan 0.000 0.496 39 A N -0.521 122.433 122.820 0.223 0.000 2.498 39 A HA 1.009 5.329 4.320 -0.001 0.000 0.298 39 A C -1.055 176.685 177.584 0.260 0.000 1.075 39 A CA -0.730 51.414 52.037 0.177 0.000 0.714 39 A CB 1.324 20.433 19.000 0.182 0.000 1.299 39 A HN 2.030 nan 8.150 nan 0.000 0.407 40 F N -0.838 119.197 119.950 0.140 0.000 2.645 40 F HA 0.895 5.421 4.527 -0.001 0.000 0.310 40 F C -0.006 175.868 175.800 0.123 0.000 1.102 40 F CA -0.627 57.451 58.000 0.129 0.000 0.952 40 F CB 1.394 40.464 39.000 0.117 0.000 1.326 40 F HN 0.945 nan 8.300 nan 0.000 0.456 41 G N -0.541 108.400 108.800 0.236 0.000 2.659 41 G HA2 0.717 4.677 3.960 -0.001 0.000 0.296 41 G HA3 0.717 4.677 3.960 -0.001 0.000 0.296 41 G C -1.424 173.472 174.900 -0.007 0.000 1.369 41 G CA -0.617 44.531 45.100 0.081 0.000 0.937 41 G HN 1.301 nan 8.290 nan 0.000 0.485 42 G N -1.419 107.129 108.800 -0.420 0.000 2.687 42 G HA2 0.590 4.549 3.960 -0.001 0.000 0.291 42 G HA3 0.590 4.549 3.960 -0.001 0.000 0.291 42 G C -2.345 172.312 174.900 -0.405 0.000 1.420 42 G CA -0.723 44.082 45.100 -0.491 0.000 0.796 42 G HN 0.955 nan 8.290 nan 0.000 0.485 43 Y N 0.298 120.360 120.300 -0.397 0.000 2.373 43 Y HA 0.684 5.233 4.550 -0.001 0.000 0.336 43 Y C -0.299 175.495 175.900 -0.176 0.000 0.979 43 Y CA -0.980 56.768 58.100 -0.586 0.000 1.080 43 Y CB 2.423 40.268 38.460 -1.025 0.000 1.190 43 Y HN 0.545 nan 8.280 nan 0.000 0.446 44 Q N 3.535 122.976 119.800 -0.597 0.000 2.256 44 Q HA 0.430 4.769 4.340 -0.001 0.000 0.254 44 Q C -0.467 175.100 176.000 -0.721 0.000 0.916 44 Q CA -0.015 55.519 55.803 -0.449 0.000 0.932 44 Q CB 1.753 30.334 28.738 -0.262 0.000 1.207 44 Q HN 0.778 nan 8.270 nan 0.000 0.426 45 V N 2.975 122.648 119.914 -0.402 0.000 2.672 45 V HA 0.171 4.290 4.120 -0.001 0.000 0.242 45 V C 0.024 176.020 176.094 -0.163 0.000 1.059 45 V CA 1.274 63.426 62.300 -0.246 0.000 1.081 45 V CB -0.391 31.417 31.823 -0.026 0.000 0.752 45 V HN 0.951 nan 8.190 nan 0.000 0.472 46 N N -1.849 116.765 118.700 -0.143 0.000 3.106 46 N HA 0.311 5.050 4.740 -0.001 0.000 0.253 46 N C -2.770 172.638 175.510 -0.169 0.000 1.506 46 N CA -1.244 51.746 53.050 -0.100 0.000 0.876 46 N CB 0.515 39.008 38.487 0.010 0.000 1.452 46 N HN -0.236 nan 8.380 nan 0.000 0.542 47 P HA -0.062 nan 4.420 nan 0.000 0.228 47 P C 0.063 176.995 177.300 -0.614 0.000 1.151 47 P CA 1.399 64.198 63.100 -0.503 0.000 0.770 47 P CB -0.103 31.194 31.700 -0.671 0.000 0.786 48 Y N -1.033 119.219 120.300 -0.080 0.000 2.498 48 Y HA 0.200 4.750 4.550 -0.001 0.000 0.259 48 Y C 1.354 177.203 175.900 -0.086 0.000 1.086 48 Y CA -0.148 57.923 58.100 -0.048 0.000 1.287 48 Y CB 0.350 38.807 38.460 -0.005 0.000 1.146 48 Y HN -0.244 nan 8.280 nan 0.000 0.523 49 V N -0.424 119.476 119.914 -0.023 0.000 2.709 49 V HA 0.998 5.117 4.120 -0.001 0.000 0.308 49 V C -0.451 175.459 176.094 -0.306 0.000 1.062 49 V CA -0.381 61.819 62.300 -0.166 0.000 0.901 49 V CB 1.385 33.109 31.823 -0.165 0.000 1.003 49 V HN 0.142 nan 8.190 nan 0.000 0.425 50 G N 4.000 112.543 108.800 -0.428 0.000 2.694 50 G HA2 0.789 4.749 3.960 -0.001 0.000 0.290 50 G HA3 0.789 4.749 3.960 -0.001 0.000 0.290 50 G C -2.031 172.491 174.900 -0.630 0.000 1.386 50 G CA -0.723 44.142 45.100 -0.393 0.000 0.872 50 G HN 0.673 nan 8.290 nan 0.000 0.475 51 F N 0.226 120.215 119.950 0.065 0.000 2.540 51 F HA 0.550 5.076 4.527 -0.001 0.000 0.317 51 F C 0.267 176.101 175.800 0.058 0.000 1.104 51 F CA -0.688 57.348 58.000 0.061 0.000 0.913 51 F CB 2.564 41.601 39.000 0.061 0.000 1.170 51 F HN 0.550 nan 8.300 nan 0.000 0.450 52 E N 2.329 122.671 120.200 0.236 0.000 2.393 52 E HA 0.687 5.037 4.350 -0.001 0.000 0.273 52 E C -1.534 175.166 176.600 0.168 0.000 0.918 52 E CA -1.310 55.194 56.400 0.174 0.000 0.773 52 E CB 3.251 33.054 29.700 0.171 0.000 1.275 52 E HN 0.549 nan 8.360 nan 0.000 0.451 53 M N 1.159 120.866 119.600 0.178 0.000 2.321 53 M HA 0.608 5.087 4.480 -0.001 0.000 0.315 53 M C -1.031 175.402 176.300 0.222 0.000 1.052 53 M CA -0.066 55.336 55.300 0.170 0.000 0.936 53 M CB 2.075 34.767 32.600 0.153 0.000 1.639 53 M HN 0.714 nan 8.290 nan 0.000 0.433 54 G N 2.383 111.309 108.800 0.210 0.000 2.672 54 G HA2 0.578 4.538 3.960 -0.001 0.000 0.292 54 G HA3 0.578 4.538 3.960 -0.001 0.000 0.292 54 G C -2.705 172.358 174.900 0.272 0.000 1.375 54 G CA -0.428 44.831 45.100 0.265 0.000 0.890 54 G HN 0.667 nan 8.290 nan 0.000 0.476 55 Y N 1.070 121.470 120.300 0.168 0.000 2.391 55 Y HA 0.637 5.186 4.550 -0.001 0.000 0.341 55 Y C -1.239 174.771 175.900 0.183 0.000 0.965 55 Y CA -1.100 57.101 58.100 0.169 0.000 1.067 55 Y CB 2.048 40.613 38.460 0.176 0.000 1.199 55 Y HN 0.442 nan 8.280 nan 0.000 0.450 56 D N 4.576 124.653 120.400 -0.538 0.000 2.490 56 D HA 0.380 5.019 4.640 -0.001 0.000 0.232 56 D C -1.623 174.414 176.300 -0.439 0.000 1.053 56 D CA 0.030 53.776 54.000 -0.423 0.000 0.914 56 D CB 1.850 42.522 40.800 -0.214 0.000 1.431 56 D HN 0.629 nan 8.370 nan 0.000 0.483 57 W N 0.717 121.805 121.300 -0.352 0.000 3.129 57 W HA 0.698 5.357 4.660 -0.001 0.000 0.333 57 W C -2.442 174.023 176.519 -0.090 0.000 1.141 57 W CA -0.877 56.346 57.345 -0.203 0.000 1.224 57 W CB 0.611 29.992 29.460 -0.130 0.000 1.393 57 W HN 0.191 nan 8.180 nan 0.000 0.499 58 L N 4.082 125.411 121.223 0.177 0.000 2.408 58 L HA 0.906 5.246 4.340 -0.001 0.000 0.268 58 L C 0.200 177.216 176.870 0.243 0.000 0.986 58 L CA -1.134 53.768 54.840 0.104 0.000 0.820 58 L CB 2.437 44.474 42.059 -0.036 0.000 1.303 58 L HN 0.886 nan 8.230 nan 0.000 0.411 59 G N 1.208 110.149 108.800 0.235 0.000 2.566 59 G HA2 0.587 4.546 3.960 -0.001 0.000 0.311 59 G HA3 0.587 4.546 3.960 -0.001 0.000 0.311 59 G C -1.182 173.849 174.900 0.218 0.000 1.322 59 G CA -0.675 44.576 45.100 0.251 0.000 0.969 59 G HN 0.596 nan 8.290 nan 0.000 0.490 60 R N 1.557 122.210 120.500 0.256 0.000 2.543 60 R HA 0.492 4.832 4.340 -0.001 0.000 0.277 60 R C -0.105 176.284 176.300 0.149 0.000 1.074 60 R CA -0.263 55.944 56.100 0.178 0.000 1.076 60 R CB 0.584 30.994 30.300 0.183 0.000 0.993 60 R HN 0.308 nan 8.270 nan 0.000 0.459 61 M N 5.940 125.618 119.600 0.130 0.000 2.209 61 M HA 0.361 4.841 4.480 -0.001 0.000 0.355 61 M C -2.052 174.333 176.300 0.141 0.000 1.171 61 M CA -2.649 52.731 55.300 0.133 0.000 1.069 61 M CB 1.513 34.192 32.600 0.131 0.000 1.622 61 M HN 0.582 nan 8.290 nan 0.000 0.459 62 P HA 0.107 nan 4.420 nan 0.000 0.269 62 P C -1.726 175.606 177.300 0.052 0.000 1.252 62 P CA 0.284 63.420 63.100 0.059 0.000 0.780 62 P CB -0.193 31.506 31.700 -0.003 0.000 0.829 63 Y N 1.861 122.187 120.300 0.044 0.000 2.252 63 Y HA 0.096 4.646 4.550 -0.001 0.000 0.321 63 Y C 0.207 176.128 175.900 0.035 0.000 1.208 63 Y CA -0.628 57.493 58.100 0.036 0.000 1.258 63 Y CB 1.232 39.710 38.460 0.030 0.000 1.235 63 Y HN 0.328 nan 8.280 nan 0.000 0.408 64 K N 1.058 121.503 120.400 0.074 0.000 2.309 64 K HA -0.200 4.119 4.320 -0.001 0.000 0.278 64 K C 0.813 177.474 176.600 0.102 0.000 1.430 64 K CA 1.270 57.613 56.287 0.092 0.000 1.240 64 K CB 0.148 32.734 32.500 0.143 0.000 0.662 64 K HN 0.807 nan 8.250 nan 0.000 0.388 65 G N 0.113 108.930 108.800 0.028 0.000 2.699 65 G HA2 0.320 4.280 3.960 -0.001 0.000 0.246 65 G HA3 0.320 4.280 3.960 -0.001 0.000 0.246 65 G C -0.092 174.825 174.900 0.028 0.000 1.219 65 G CA 0.277 45.387 45.100 0.016 0.000 0.866 65 G HN 1.290 nan 8.290 nan 0.000 0.572 66 S N -3.124 112.589 115.700 0.022 0.000 4.542 66 S HA -0.061 4.409 4.470 -0.001 0.000 0.097 66 S C -0.181 174.432 174.600 0.021 0.000 0.916 66 S CA -0.201 58.013 58.200 0.022 0.000 0.872 66 S CB -1.973 61.243 63.200 0.027 0.000 0.438 66 S HN 2.190 nan 8.310 nan 0.000 0.793 67 V N 1.412 121.337 119.914 0.018 0.000 4.955 67 V HA -0.176 3.943 4.120 -0.001 0.000 0.387 67 V C 1.021 177.129 176.094 0.023 0.000 0.686 67 V CA 2.140 64.450 62.300 0.017 0.000 1.517 67 V CB -1.884 29.947 31.823 0.014 0.000 1.817 67 V HN 1.201 nan 8.190 nan 0.000 0.470 68 E N 0.245 120.462 120.200 0.028 0.000 4.390 68 E HA -0.098 4.251 4.350 -0.001 0.000 0.406 68 E C 0.622 177.253 176.600 0.052 0.000 0.525 68 E CA 0.558 56.980 56.400 0.036 0.000 1.552 68 E CB -0.846 28.872 29.700 0.029 0.000 1.999 68 E HN 0.808 nan 8.360 nan 0.000 0.268 69 N N 0.662 119.403 118.700 0.069 0.000 2.711 69 N HA 0.403 5.142 4.740 -0.001 0.000 0.140 69 N C 0.810 176.387 175.510 0.112 0.000 1.711 69 N CA 0.497 53.598 53.050 0.084 0.000 1.234 69 N CB 0.229 38.770 38.487 0.091 0.000 0.931 69 N HN 0.066 nan 8.380 nan 0.000 0.489 70 G N -0.208 108.682 108.800 0.151 0.000 3.086 70 G HA2 0.658 4.617 3.960 -0.001 0.000 0.282 70 G HA3 0.658 4.617 3.960 -0.001 0.000 0.282 70 G C -1.337 173.690 174.900 0.211 0.000 1.343 70 G CA -0.149 45.075 45.100 0.207 0.000 0.895 70 G HN 0.546 nan 8.290 nan 0.000 0.557 71 A N -1.082 121.876 122.820 0.230 0.000 2.462 71 A HA 0.551 4.871 4.320 -0.001 0.000 0.243 71 A C -1.138 176.610 177.584 0.274 0.000 1.076 71 A CA 0.195 52.353 52.037 0.201 0.000 0.773 71 A CB 0.078 19.138 19.000 0.100 0.000 1.010 71 A HN 1.261 nan 8.150 nan 0.000 0.493 72 Y N 1.018 121.390 120.300 0.121 0.000 2.362 72 Y HA 0.541 5.091 4.550 -0.001 0.000 0.326 72 Y C -0.572 175.396 175.900 0.114 0.000 1.083 72 Y CA -0.695 57.479 58.100 0.123 0.000 1.073 72 Y CB 1.674 40.203 38.460 0.116 0.000 1.211 72 Y HN 0.753 nan 8.280 nan 0.000 0.433 73 K N 4.880 125.104 120.400 -0.293 0.000 2.482 73 K HA 0.940 5.259 4.320 -0.001 0.000 0.251 73 K C -1.984 174.455 176.600 -0.269 0.000 0.936 73 K CA -0.601 55.622 56.287 -0.107 0.000 0.791 73 K CB 1.671 34.162 32.500 -0.015 0.000 1.213 73 K HN 0.707 nan 8.250 nan 0.000 0.428 74 A N 3.438 126.250 122.820 -0.014 0.000 2.374 74 A HA 0.639 4.959 4.320 -0.001 0.000 0.317 74 A C -1.541 176.117 177.584 0.124 0.000 1.094 74 A CA -0.698 51.365 52.037 0.043 0.000 0.765 74 A CB 1.518 20.600 19.000 0.137 0.000 1.268 74 A HN 0.834 nan 8.150 nan 0.000 0.438 75 Q N 0.607 120.502 119.800 0.158 0.000 2.462 75 Q HA 0.738 5.077 4.340 -0.001 0.000 0.285 75 Q C -0.641 175.478 176.000 0.199 0.000 1.035 75 Q CA -0.690 55.207 55.803 0.157 0.000 0.799 75 Q CB 2.161 31.033 28.738 0.223 0.000 1.452 75 Q HN 1.588 nan 8.270 nan 0.000 0.404 76 G N 0.400 109.276 108.800 0.127 0.000 2.702 76 G HA2 0.488 4.447 3.960 -0.001 0.000 0.296 76 G HA3 0.488 4.447 3.960 -0.001 0.000 0.296 76 G C -1.386 173.643 174.900 0.214 0.000 1.463 76 G CA -0.164 45.060 45.100 0.207 0.000 0.890 76 G HN 1.086 nan 8.290 nan 0.000 0.534 77 V N -0.249 119.808 119.914 0.238 0.000 2.459 77 V HA 0.906 5.026 4.120 -0.001 0.000 0.295 77 V C -0.292 175.885 176.094 0.139 0.000 1.029 77 V CA -0.697 61.738 62.300 0.225 0.000 0.874 77 V CB 1.024 32.972 31.823 0.209 0.000 0.985 77 V HN 1.096 nan 8.190 nan 0.000 0.438 78 Q N 4.857 124.729 119.800 0.120 0.000 2.433 78 Q HA 0.784 5.124 4.340 -0.001 0.000 0.279 78 Q C -1.644 174.399 176.000 0.072 0.000 1.105 78 Q CA -1.056 54.789 55.803 0.069 0.000 0.815 78 Q CB 3.108 31.866 28.738 0.033 0.000 1.403 78 Q HN 0.799 nan 8.270 nan 0.000 0.435 79 L N 2.582 123.833 121.223 0.048 0.000 2.446 79 L HA 0.600 4.939 4.340 -0.001 0.000 0.268 79 L C -1.468 175.437 176.870 0.058 0.000 0.975 79 L CA -0.135 54.742 54.840 0.062 0.000 0.848 79 L CB 2.081 44.165 42.059 0.042 0.000 1.225 79 L HN 1.120 nan 8.230 nan 0.000 0.410 80 T N 1.008 115.622 114.554 0.099 0.000 2.883 80 T HA 0.814 5.163 4.350 -0.001 0.000 0.296 80 T C -0.490 174.339 174.700 0.214 0.000 1.117 80 T CA -0.667 61.493 62.100 0.101 0.000 1.006 80 T CB 2.161 71.047 68.868 0.030 0.000 1.191 80 T HN 0.639 nan 8.240 nan 0.000 0.508 81 A N 1.393 124.328 122.820 0.191 0.000 2.305 81 A HA 0.725 5.044 4.320 -0.001 0.000 0.322 81 A C -0.077 177.513 177.584 0.010 0.000 1.187 81 A CA -0.880 51.251 52.037 0.156 0.000 0.825 81 A CB 0.738 19.880 19.000 0.237 0.000 1.164 81 A HN 0.989 nan 8.150 nan 0.000 0.498 82 K N 3.271 123.601 120.400 -0.118 0.000 2.339 82 K HA 0.622 4.941 4.320 -0.001 0.000 0.264 82 K C -1.711 174.846 176.600 -0.072 0.000 0.986 82 K CA -0.312 55.933 56.287 -0.069 0.000 0.866 82 K CB 0.637 33.064 32.500 -0.122 0.000 1.103 82 K HN 0.647 nan 8.250 nan 0.000 0.441 83 L N 3.941 125.187 121.223 0.039 0.000 2.305 83 L HA 0.604 4.943 4.340 -0.001 0.000 0.284 83 L C 0.184 177.147 176.870 0.156 0.000 1.013 83 L CA -0.670 54.215 54.840 0.075 0.000 0.819 83 L CB 1.899 44.007 42.059 0.081 0.000 1.227 83 L HN 0.882 nan 8.230 nan 0.000 0.417 84 G N 1.544 110.441 108.800 0.162 0.000 2.642 84 G HA2 0.538 4.497 3.960 -0.001 0.000 0.293 84 G HA3 0.538 4.497 3.960 -0.001 0.000 0.293 84 G C -2.464 172.616 174.900 0.299 0.000 1.341 84 G CA -0.371 44.856 45.100 0.211 0.000 0.916 84 G HN 0.306 nan 8.290 nan 0.000 0.474 85 Y N 1.578 121.954 120.300 0.126 0.000 2.406 85 Y HA 0.595 5.144 4.550 -0.001 0.000 0.340 85 Y C -2.349 173.585 175.900 0.057 0.000 0.975 85 Y CA -2.725 55.461 58.100 0.144 0.000 1.056 85 Y CB 3.106 41.647 38.460 0.135 0.000 1.210 85 Y HN 0.341 nan 8.280 nan 0.000 0.448 86 P HA 0.073 nan 4.420 nan 0.000 0.277 86 P C 0.554 177.579 177.300 -0.459 0.000 1.354 86 P CA 0.108 62.934 63.100 -0.456 0.000 0.891 86 P CB 0.483 31.920 31.700 -0.438 0.000 1.058 87 I N 1.796 122.266 120.570 -0.167 0.000 2.226 87 I HA -0.098 4.072 4.170 -0.001 0.000 0.245 87 I C 1.667 177.751 176.117 -0.054 0.000 1.100 87 I CA 1.669 62.954 61.300 -0.026 0.000 1.374 87 I CB -1.484 36.545 38.000 0.050 0.000 1.057 87 I HN 0.340 nan 8.210 nan 0.000 0.413 88 T N -3.598 110.906 114.554 -0.084 0.000 2.626 88 T HA 0.310 4.660 4.350 -0.001 0.000 0.279 88 T C 0.506 175.129 174.700 -0.128 0.000 0.983 88 T CA -0.571 61.480 62.100 -0.081 0.000 1.059 88 T CB 1.767 70.605 68.868 -0.051 0.000 1.396 88 T HN -0.043 nan 8.240 nan 0.000 0.519 89 D N -0.001 120.324 120.400 -0.126 0.000 2.333 89 D HA 0.097 4.737 4.640 -0.001 0.000 0.208 89 D C 0.562 176.748 176.300 -0.192 0.000 0.984 89 D CA 0.633 54.545 54.000 -0.148 0.000 0.873 89 D CB 0.172 40.899 40.800 -0.120 0.000 0.935 89 D HN 0.458 nan 8.370 nan 0.000 0.521 90 D N -0.280 119.983 120.400 -0.228 0.000 2.422 90 D HA 0.128 4.767 4.640 -0.001 0.000 0.218 90 D C 0.508 176.586 176.300 -0.371 0.000 1.047 90 D CA 0.011 53.787 54.000 -0.374 0.000 0.885 90 D CB 1.492 41.981 40.800 -0.517 0.000 1.035 90 D HN 0.093 nan 8.370 nan 0.000 0.502 91 L N 1.864 122.971 121.223 -0.193 0.000 2.305 91 L HA 0.289 4.629 4.340 -0.001 0.000 0.284 91 L C -0.955 175.891 176.870 -0.041 0.000 1.013 91 L CA -0.393 54.411 54.840 -0.060 0.000 0.819 91 L CB 1.581 43.670 42.059 0.050 0.000 1.227 91 L HN -0.260 nan 8.230 nan 0.000 0.417 92 D N 4.590 124.991 120.400 0.001 0.000 2.252 92 D HA 0.513 5.152 4.640 -0.001 0.000 0.245 92 D C -0.255 176.118 176.300 0.121 0.000 1.009 92 D CA -0.146 53.873 54.000 0.031 0.000 0.870 92 D CB 2.786 43.598 40.800 0.020 0.000 1.251 92 D HN 0.417 nan 8.370 nan 0.000 0.460 93 I N -0.746 119.904 120.570 0.133 0.000 2.530 93 I HA 0.735 4.904 4.170 -0.001 0.000 0.297 93 I C -1.238 174.977 176.117 0.163 0.000 1.011 93 I CA -0.925 60.432 61.300 0.094 0.000 1.107 93 I CB 1.655 39.692 38.000 0.063 0.000 1.285 93 I HN 0.331 nan 8.210 nan 0.000 0.436 94 Y N 1.949 122.281 120.300 0.053 0.000 2.670 94 Y HA 0.852 5.402 4.550 -0.001 0.000 0.334 94 Y C -1.019 174.912 175.900 0.052 0.000 1.185 94 Y CA -0.792 57.334 58.100 0.043 0.000 1.053 94 Y CB 1.153 39.613 38.460 0.000 0.000 1.298 94 Y HN 0.796 nan 8.280 nan 0.000 0.459 95 T N -0.431 114.275 114.554 0.254 0.000 2.903 95 T HA 0.776 5.125 4.350 -0.001 0.000 0.299 95 T C -1.149 173.706 174.700 0.259 0.000 1.093 95 T CA -1.156 61.053 62.100 0.182 0.000 1.002 95 T CB 2.256 71.197 68.868 0.122 0.000 1.127 95 T HN 0.860 nan 8.240 nan 0.000 0.488 96 R N 1.105 121.712 120.500 0.178 0.000 2.599 96 R HA 0.767 5.107 4.340 -0.001 0.000 0.295 96 R C -0.929 175.402 176.300 0.052 0.000 0.963 96 R CA -1.023 55.139 56.100 0.103 0.000 0.883 96 R CB 2.004 32.344 30.300 0.068 0.000 1.171 96 R HN 0.822 nan 8.270 nan 0.000 0.450 97 L N -1.263 119.991 121.223 0.051 0.000 2.455 97 L HA 0.984 5.324 4.340 -0.001 0.000 0.264 97 L C -0.309 176.540 176.870 -0.036 0.000 0.968 97 L CA -0.565 54.290 54.840 0.025 0.000 0.827 97 L CB 2.429 44.609 42.059 0.202 0.000 1.317 97 L HN 0.778 nan 8.230 nan 0.000 0.407 98 G N 1.179 109.868 108.800 -0.185 0.000 2.441 98 G HA2 0.556 4.516 3.960 -0.001 0.000 0.225 98 G HA3 0.556 4.516 3.960 -0.001 0.000 0.225 98 G C -1.218 173.566 174.900 -0.194 0.000 1.200 98 G CA -0.116 44.912 45.100 -0.121 0.000 0.947 98 G HN 1.012 nan 8.290 nan 0.000 0.484 99 G N -0.769 107.969 108.800 -0.103 0.000 2.574 99 G HA2 0.689 4.648 3.960 -0.001 0.000 0.299 99 G HA3 0.689 4.648 3.960 -0.001 0.000 0.299 99 G C -1.082 173.798 174.900 -0.034 0.000 1.298 99 G CA -0.454 44.594 45.100 -0.086 0.000 0.952 99 G HN 0.784 nan 8.290 nan 0.000 0.477 100 M N 1.632 121.236 119.600 0.007 0.000 2.326 100 M HA 0.510 4.989 4.480 -0.001 0.000 0.292 100 M C -1.483 174.902 176.300 0.143 0.000 1.081 100 M CA -0.733 54.617 55.300 0.083 0.000 0.919 100 M CB 2.277 34.939 32.600 0.104 0.000 1.634 100 M HN 0.245 nan 8.290 nan 0.000 0.451 101 V N 6.343 126.320 119.914 0.105 0.000 2.348 101 V HA 0.480 4.600 4.120 -0.001 0.000 0.270 101 V C -0.525 175.646 176.094 0.129 0.000 1.037 101 V CA -0.243 62.069 62.300 0.021 0.000 0.872 101 V CB 0.426 32.242 31.823 -0.012 0.000 1.002 101 V HN 0.854 nan 8.190 nan 0.000 0.464 102 W N 4.669 125.981 121.300 0.020 0.000 2.929 102 W HA 0.831 5.491 4.660 -0.000 0.000 0.345 102 W C -0.860 175.669 176.519 0.017 0.000 1.151 102 W CA -1.308 56.056 57.345 0.033 0.000 1.111 102 W CB 2.044 31.530 29.460 0.043 0.000 1.449 102 W HN 0.440 nan 8.180 nan 0.000 0.572 103 R N 1.238 122.015 120.500 0.462 0.000 2.510 103 R HA 0.557 4.897 4.340 -0.001 0.000 0.287 103 R C -1.547 174.958 176.300 0.342 0.000 1.084 103 R CA -0.336 55.942 56.100 0.296 0.000 0.934 103 R CB 1.753 32.097 30.300 0.073 0.000 1.201 103 R HN 0.681 nan 8.270 nan 0.000 0.431 104 A N 3.695 126.735 122.820 0.366 0.000 2.304 104 A HA 0.429 4.748 4.320 -0.001 0.000 0.323 104 A C -1.000 176.598 177.584 0.024 0.000 1.195 104 A CA -0.645 51.438 52.037 0.077 0.000 0.826 104 A CB 0.994 20.038 19.000 0.074 0.000 1.184 104 A HN 0.744 nan 8.150 nan 0.000 0.496 105 D N 2.434 122.768 120.400 -0.111 0.000 2.381 105 D HA 0.432 5.072 4.640 -0.001 0.000 0.235 105 D C 0.083 176.343 176.300 -0.066 0.000 1.068 105 D CA 0.196 54.188 54.000 -0.013 0.000 0.832 105 D CB 1.923 42.738 40.800 0.025 0.000 1.101 105 D HN 0.680 nan 8.370 nan 0.000 0.515 106 T N -0.682 113.905 114.554 0.054 0.000 2.922 106 T HA 0.615 4.964 4.350 -0.001 0.000 0.281 106 T C -0.739 174.099 174.700 0.231 0.000 1.005 106 T CA -0.695 61.487 62.100 0.138 0.000 0.982 106 T CB 1.907 70.886 68.868 0.184 0.000 1.158 106 T HN 0.320 nan 8.240 nan 0.000 0.566 107 Y N -0.778 119.582 120.300 0.100 0.000 2.519 107 Y HA 0.587 5.136 4.550 -0.001 0.000 0.336 107 Y C -0.792 175.174 175.900 0.110 0.000 1.089 107 Y CA -0.572 57.583 58.100 0.091 0.000 1.025 107 Y CB 2.302 40.806 38.460 0.073 0.000 1.318 107 Y HN 1.012 nan 8.280 nan 0.000 0.452 108 S N 2.753 118.146 115.700 -0.512 0.000 2.564 108 S HA 0.367 4.836 4.470 -0.001 0.000 0.274 108 S C -0.235 174.083 174.600 -0.471 0.000 1.124 108 S CA -0.539 57.508 58.200 -0.256 0.000 0.869 108 S CB 0.923 64.112 63.200 -0.017 0.000 1.105 108 S HN 0.832 nan 8.310 nan 0.000 0.472 109 N N 2.001 120.595 118.700 -0.176 0.000 2.336 109 N HA -0.057 4.683 4.740 -0.001 0.000 0.177 109 N C 1.567 176.974 175.510 -0.172 0.000 1.018 109 N CA 0.856 53.836 53.050 -0.117 0.000 0.878 109 N CB -0.321 38.162 38.487 -0.006 0.000 0.997 109 N HN 0.309 nan 8.380 nan 0.000 0.433 110 V N 1.312 121.086 119.914 -0.232 0.000 2.221 110 V HA -0.220 3.900 4.120 -0.001 0.000 0.240 110 V C 1.899 177.762 176.094 -0.384 0.000 1.041 110 V CA 1.530 63.594 62.300 -0.393 0.000 0.991 110 V CB -1.056 30.330 31.823 -0.729 0.000 0.634 110 V HN 0.129 nan 8.190 nan 0.000 0.450 111 Y N 1.159 121.387 120.300 -0.119 0.000 2.509 111 Y HA 0.366 4.915 4.550 -0.001 0.000 0.293 111 Y C 1.652 177.445 175.900 -0.178 0.000 1.133 111 Y CA 0.496 58.523 58.100 -0.121 0.000 1.283 111 Y CB -0.967 37.437 38.460 -0.092 0.000 1.001 111 Y HN 0.486 nan 8.280 nan 0.000 0.555 112 G N 0.421 109.093 108.800 -0.214 0.000 2.642 112 G HA2 -0.283 3.676 3.960 -0.001 0.000 0.231 112 G HA3 -0.283 3.676 3.960 -0.001 0.000 0.231 112 G C -0.445 174.276 174.900 -0.299 0.000 1.338 112 G CA -0.575 44.317 45.100 -0.347 0.000 0.883 112 G HN 0.202 nan 8.290 nan 0.000 0.570 113 K N 0.745 121.114 120.400 -0.050 0.000 2.350 113 K HA 0.403 4.722 4.320 -0.001 0.000 0.279 113 K C -0.018 176.592 176.600 0.016 0.000 1.027 113 K CA -0.116 56.227 56.287 0.095 0.000 0.969 113 K CB 0.669 33.272 32.500 0.171 0.000 0.954 113 K HN 0.514 nan 8.250 nan 0.000 0.474 114 N N 1.544 120.261 118.700 0.028 0.000 2.284 114 N HA 0.271 5.010 4.740 -0.001 0.000 0.289 114 N C -1.565 173.978 175.510 0.054 0.000 1.179 114 N CA -0.699 52.336 53.050 -0.025 0.000 0.774 114 N CB 1.348 39.819 38.487 -0.025 0.000 1.548 114 N HN 0.696 nan 8.380 nan 0.000 0.473 115 H N -1.227 117.869 119.070 0.043 0.000 2.949 115 H HA 0.702 5.257 4.556 -0.001 0.000 0.356 115 H C -1.521 173.840 175.328 0.056 0.000 1.212 115 H CA -0.791 55.284 56.048 0.046 0.000 1.136 115 H CB 2.665 32.445 29.762 0.031 0.000 1.869 115 H HN 0.359 nan 8.280 nan 0.000 0.556 116 D N -0.004 120.597 120.400 0.334 0.000 2.661 116 D HA 0.401 5.041 4.640 -0.001 0.000 0.228 116 D C -1.241 175.069 176.300 0.017 0.000 1.210 116 D CA -0.096 54.048 54.000 0.239 0.000 0.826 116 D CB 3.121 44.114 40.800 0.321 0.000 1.542 116 D HN 0.649 nan 8.370 nan 0.000 0.447 117 T N 0.202 114.606 114.554 -0.250 0.000 2.906 117 T HA 0.899 5.248 4.350 -0.001 0.000 0.295 117 T C -0.550 173.467 174.700 -1.138 0.000 1.075 117 T CA -0.515 61.189 62.100 -0.660 0.000 1.005 117 T CB 1.783 70.409 68.868 -0.403 0.000 1.136 117 T HN 0.499 nan 8.240 nan 0.000 0.498 118 G N 0.093 107.916 108.800 -1.629 0.000 2.576 118 G HA2 0.579 4.538 3.960 -0.001 0.000 0.290 118 G HA3 0.579 4.538 3.960 -0.001 0.000 0.290 118 G C -2.130 172.202 174.900 -0.946 0.000 1.442 118 G CA -0.467 43.797 45.100 -1.392 0.000 0.792 118 G HN 0.719 nan 8.290 nan 0.000 0.491 119 V N 0.270 119.988 119.914 -0.327 0.000 2.577 119 V HA 0.836 4.955 4.120 -0.001 0.000 0.303 119 V C -0.135 176.024 176.094 0.109 0.000 1.042 119 V CA -0.662 61.583 62.300 -0.092 0.000 0.872 119 V CB 1.466 33.240 31.823 -0.083 0.000 0.998 119 V HN 1.001 nan 8.190 nan 0.000 0.423 120 S N 5.103 120.903 115.700 0.165 0.000 2.541 120 S HA 0.737 5.206 4.470 -0.001 0.000 0.271 120 S C -3.064 171.533 174.600 -0.006 0.000 1.133 120 S CA -1.197 57.091 58.200 0.146 0.000 0.876 120 S CB 2.661 66.056 63.200 0.326 0.000 1.105 120 S HN 0.496 nan 8.310 nan 0.000 0.470 121 P HA 0.284 nan 4.420 nan 0.000 0.271 121 P C -1.178 175.805 177.300 -0.527 0.000 1.216 121 P CA -0.337 62.573 63.100 -0.318 0.000 0.776 121 P CB 0.478 32.006 31.700 -0.288 0.000 0.881 122 V N 1.519 120.999 119.914 -0.723 0.000 2.680 122 V HA 0.646 4.765 4.120 -0.001 0.000 0.309 122 V C -0.605 174.826 176.094 -1.104 0.000 1.052 122 V CA -0.662 61.205 62.300 -0.722 0.000 0.908 122 V CB 1.473 33.069 31.823 -0.377 0.000 1.001 122 V HN 0.270 nan 8.190 nan 0.000 0.431 123 F N 1.029 120.570 119.950 -0.682 0.000 2.576 123 F HA 0.939 5.465 4.527 -0.001 0.000 0.313 123 F C 0.248 175.457 175.800 -0.985 0.000 1.078 123 F CA -0.615 56.806 58.000 -0.965 0.000 0.921 123 F CB 2.319 40.344 39.000 -1.624 0.000 1.232 123 F HN 0.861 nan 8.300 nan 0.000 0.459 124 A N 0.730 123.327 122.820 -0.372 0.000 2.572 124 A HA 0.898 5.217 4.320 -0.001 0.000 0.295 124 A C -0.980 176.648 177.584 0.073 0.000 1.072 124 A CA -0.494 51.473 52.037 -0.116 0.000 0.691 124 A CB 1.698 20.677 19.000 -0.034 0.000 1.291 124 A HN 1.123 nan 8.150 nan 0.000 0.404 125 G N -0.569 108.339 108.800 0.181 0.000 2.617 125 G HA2 0.789 4.748 3.960 -0.001 0.000 0.306 125 G HA3 0.789 4.748 3.960 -0.001 0.000 0.306 125 G C -0.289 174.475 174.900 -0.226 0.000 1.360 125 G CA -0.027 45.081 45.100 0.014 0.000 0.983 125 G HN 1.693 nan 8.290 nan 0.000 0.496 126 G N -1.207 107.177 108.800 -0.693 0.000 2.606 126 G HA2 0.634 4.593 3.960 -0.001 0.000 0.300 126 G HA3 0.634 4.593 3.960 -0.001 0.000 0.300 126 G C -1.976 172.551 174.900 -0.621 0.000 1.360 126 G CA -0.441 44.264 45.100 -0.658 0.000 0.783 126 G HN 1.052 nan 8.290 nan 0.000 0.484 127 V N -0.085 119.717 119.914 -0.186 0.000 2.735 127 V HA 0.684 4.804 4.120 -0.001 0.000 0.310 127 V C -0.820 175.416 176.094 0.237 0.000 1.061 127 V CA -0.615 61.709 62.300 0.039 0.000 0.913 127 V CB 1.901 33.748 31.823 0.039 0.000 1.005 127 V HN 0.834 nan 8.190 nan 0.000 0.428 128 E N 3.142 123.506 120.200 0.273 0.000 2.191 128 E HA 0.430 4.779 4.350 -0.001 0.000 0.263 128 E C -2.059 174.637 176.600 0.160 0.000 0.881 128 E CA -0.605 55.920 56.400 0.208 0.000 0.757 128 E CB 1.573 31.337 29.700 0.107 0.000 1.147 128 E HN 0.620 nan 8.360 nan 0.000 0.414 129 Y N 3.352 123.669 120.300 0.028 0.000 2.328 129 Y HA 0.553 5.103 4.550 -0.001 0.000 0.333 129 Y C -0.785 175.108 175.900 -0.013 0.000 0.958 129 Y CA -0.949 57.154 58.100 0.005 0.000 1.167 129 Y CB 1.319 39.788 38.460 0.015 0.000 1.151 129 Y HN 0.596 nan 8.280 nan 0.000 0.470 130 A N 7.647 130.287 122.820 -0.300 0.000 2.376 130 A HA 0.271 4.590 4.320 -0.001 0.000 0.298 130 A C 0.759 178.213 177.584 -0.217 0.000 1.271 130 A CA -0.377 51.533 52.037 -0.212 0.000 0.926 130 A CB -0.467 18.393 19.000 -0.234 0.000 1.141 130 A HN 0.840 nan 8.150 nan 0.000 0.539 131 I N 1.937 122.532 120.570 0.042 0.000 2.163 131 I HA -0.074 4.095 4.170 -0.001 0.000 0.240 131 I C 1.721 177.851 176.117 0.023 0.000 1.081 131 I CA 2.244 63.629 61.300 0.141 0.000 1.353 131 I CB -1.661 36.429 38.000 0.149 0.000 1.054 131 I HN 0.718 nan 8.210 nan 0.000 0.407 132 T N -2.474 112.074 114.554 -0.010 0.000 2.831 132 T HA 0.443 4.792 4.350 -0.001 0.000 0.287 132 T C -2.361 172.296 174.700 -0.072 0.000 1.070 132 T CA -1.445 60.636 62.100 -0.032 0.000 1.010 132 T CB 1.954 70.817 68.868 -0.008 0.000 1.264 132 T HN -0.222 nan 8.240 nan 0.000 0.532 133 P HA 0.072 nan 4.420 nan 0.000 0.229 133 P C 0.983 178.195 177.300 -0.147 0.000 1.160 133 P CA 0.595 63.630 63.100 -0.110 0.000 0.777 133 P CB 0.134 31.780 31.700 -0.090 0.000 0.814 134 E N -0.585 119.524 120.200 -0.152 0.000 2.489 134 E HA 0.116 4.466 4.350 -0.001 0.000 0.204 134 E C 0.613 177.078 176.600 -0.225 0.000 1.006 134 E CA -0.076 56.150 56.400 -0.291 0.000 0.936 134 E CB -0.038 29.438 29.700 -0.374 0.000 1.002 134 E HN 0.296 nan 8.360 nan 0.000 0.488 135 I N -0.376 120.148 120.570 -0.077 0.000 2.466 135 I HA 0.698 4.867 4.170 -0.001 0.000 0.289 135 I C -1.268 174.855 176.117 0.010 0.000 1.026 135 I CA -0.852 60.450 61.300 0.004 0.000 1.078 135 I CB 2.084 40.134 38.000 0.083 0.000 1.249 135 I HN -0.034 nan 8.210 nan 0.000 0.429 136 A N 4.234 127.070 122.820 0.027 0.000 2.413 136 A HA 0.904 5.223 4.320 -0.001 0.000 0.307 136 A C -0.289 177.361 177.584 0.110 0.000 1.087 136 A CA -0.277 51.790 52.037 0.050 0.000 0.750 136 A CB 1.386 20.372 19.000 -0.023 0.000 1.296 136 A HN 0.847 nan 8.150 nan 0.000 0.423 137 T N -0.273 114.372 114.554 0.151 0.000 2.918 137 T HA 0.802 5.151 4.350 -0.001 0.000 0.286 137 T C -0.321 174.474 174.700 0.158 0.000 1.026 137 T CA -0.914 61.276 62.100 0.150 0.000 1.031 137 T CB 1.316 70.260 68.868 0.127 0.000 1.046 137 T HN 0.921 nan 8.240 nan 0.000 0.479 138 R N 1.827 122.420 120.500 0.156 0.000 2.744 138 R HA 0.683 5.022 4.340 -0.001 0.000 0.279 138 R C -1.625 174.749 176.300 0.123 0.000 0.977 138 R CA -1.182 55.016 56.100 0.163 0.000 0.906 138 R CB 1.707 32.115 30.300 0.181 0.000 1.197 138 R HN 0.614 nan 8.270 nan 0.000 0.463 139 L N 2.175 123.463 121.223 0.107 0.000 2.343 139 L HA 0.504 4.843 4.340 -0.001 0.000 0.278 139 L C -1.072 175.813 176.870 0.024 0.000 0.996 139 L CA -0.191 54.683 54.840 0.056 0.000 0.831 139 L CB 1.612 43.702 42.059 0.052 0.000 1.232 139 L HN 0.996 nan 8.230 nan 0.000 0.413 140 E N 4.279 124.480 120.200 0.001 0.000 2.356 140 E HA 0.296 4.645 4.350 -0.001 0.000 0.275 140 E C -2.268 174.342 176.600 0.017 0.000 0.904 140 E CA -0.647 55.752 56.400 -0.001 0.000 0.757 140 E CB 2.769 32.492 29.700 0.037 0.000 1.232 140 E HN 0.504 nan 8.360 nan 0.000 0.442 141 Y N 2.953 123.225 120.300 -0.048 0.000 2.326 141 Y HA 0.310 4.859 4.550 -0.001 0.000 0.331 141 Y C -1.124 174.873 175.900 0.160 0.000 0.962 141 Y CA -0.482 57.620 58.100 0.003 0.000 1.167 141 Y CB 1.454 39.921 38.460 0.012 0.000 1.148 141 Y HN 0.521 nan 8.280 nan 0.000 0.463 142 Q N 6.728 126.246 119.800 -0.470 0.000 2.312 142 Q HA 0.538 4.878 4.340 -0.001 0.000 0.263 142 Q C -1.729 174.067 176.000 -0.339 0.000 0.995 142 Q CA -0.791 54.823 55.803 -0.315 0.000 0.853 142 Q CB 1.650 30.253 28.738 -0.224 0.000 1.300 142 Q HN 0.791 nan 8.270 nan 0.000 0.448 143 W N 1.257 122.350 121.300 -0.345 0.000 3.083 143 W HA 0.687 5.346 4.660 -0.001 0.000 0.333 143 W C -1.551 174.931 176.519 -0.060 0.000 1.217 143 W CA -0.939 56.267 57.345 -0.231 0.000 1.170 143 W CB 0.890 30.264 29.460 -0.144 0.000 1.437 143 W HN 0.579 nan 8.180 nan 0.000 0.557 144 T N 0.084 114.662 114.554 0.039 0.000 2.841 144 T HA 0.468 4.817 4.350 -0.001 0.000 0.283 144 T C -0.684 174.122 174.700 0.177 0.000 1.000 144 T CA -0.970 61.108 62.100 -0.037 0.000 0.977 144 T CB 0.954 69.761 68.868 -0.103 0.000 0.979 144 T HN 0.735 nan 8.240 nan 0.000 0.446 145 N N 2.651 121.494 118.700 0.238 0.000 2.456 145 N HA 0.397 5.136 4.740 -0.001 0.000 0.288 145 N C -1.013 174.591 175.510 0.157 0.000 1.059 145 N CA -0.990 52.226 53.050 0.277 0.000 0.946 145 N CB 1.120 39.828 38.487 0.368 0.000 1.150 145 N HN 0.713 nan 8.380 nan 0.000 0.479 146 N N 1.767 120.539 118.700 0.121 0.000 2.397 146 N HA 0.316 5.056 4.740 -0.001 0.000 0.291 146 N C -0.110 175.453 175.510 0.088 0.000 1.065 146 N CA -0.543 52.564 53.050 0.095 0.000 0.884 146 N CB 2.243 40.767 38.487 0.061 0.000 1.551 146 N HN 0.482 nan 8.380 nan 0.000 0.487 147 I N 0.766 121.399 120.570 0.105 0.000 3.744 147 I HA 0.350 4.520 4.170 -0.001 0.000 0.240 147 I C 0.863 177.040 176.117 0.100 0.000 1.096 147 I CA 0.172 61.530 61.300 0.097 0.000 1.558 147 I CB -0.010 38.046 38.000 0.093 0.000 1.531 147 I HN 0.699 nan 8.210 nan 0.000 0.459 148 G N 2.583 111.447 108.800 0.107 0.000 2.825 148 G HA2 -0.166 3.794 3.960 -0.001 0.000 0.686 148 G HA3 -0.166 3.794 3.960 -0.001 0.000 0.686 148 G C -1.208 173.741 174.900 0.081 0.000 1.362 148 G CA -0.634 44.530 45.100 0.107 0.000 0.975 148 G HN 0.319 nan 8.290 nan 0.000 0.594 149 D N 0.802 121.240 120.400 0.063 0.000 2.175 149 D HA 0.875 5.514 4.640 -0.001 0.000 0.248 149 D C 0.788 177.113 176.300 0.042 0.000 1.047 149 D CA 1.149 55.182 54.000 0.056 0.000 0.883 149 D CB 1.644 42.468 40.800 0.039 0.000 1.180 149 D HN 1.503 nan 8.370 nan 0.000 0.438 150 A N 0.937 123.800 122.820 0.071 0.000 2.645 150 A HA 0.451 4.770 4.320 -0.001 0.000 0.291 150 A C -0.119 177.588 177.584 0.205 0.000 1.030 150 A CA -0.236 51.827 52.037 0.044 0.000 0.566 150 A CB -0.180 18.741 19.000 -0.131 0.000 1.527 150 A HN 0.660 nan 8.150 nan 0.000 0.684 151 H N -0.816 118.273 119.070 0.031 0.000 1.452 151 H HA -0.306 4.249 4.556 -0.001 0.000 0.090 151 H C 1.368 176.706 175.328 0.017 0.000 1.204 151 H CA 3.700 59.763 56.048 0.024 0.000 1.901 151 H CB -1.955 27.820 29.762 0.022 0.000 2.257 151 H HN 1.709 nan 8.280 nan 0.000 0.961 152 T N -1.371 113.803 114.554 1.033 0.000 2.511 152 T HA 0.700 5.050 4.350 -0.001 0.000 0.209 152 T C 0.405 174.146 174.700 -1.597 0.000 0.805 152 T CA -0.361 61.432 62.100 -0.511 0.000 1.241 152 T CB 1.108 69.155 68.868 -1.369 0.000 1.785 152 T HN 0.351 nan 8.240 nan 0.000 0.492 153 I N 1.205 120.287 120.570 -2.480 0.000 2.530 153 I HA 0.582 4.751 4.170 -0.001 0.000 0.297 153 I C 0.796 177.388 176.117 0.792 0.000 1.011 153 I CA -1.193 60.024 61.300 -0.139 0.000 1.107 153 I CB 1.764 39.689 38.000 -0.125 0.000 1.285 153 I HN 0.877 nan 8.210 nan 0.000 0.436 154 G N 2.829 111.892 108.800 0.439 0.000 2.467 154 G HA2 0.538 4.497 3.960 -0.001 0.000 0.257 154 G HA3 0.538 4.497 3.960 -0.001 0.000 0.257 154 G C 0.041 175.032 174.900 0.152 0.000 1.227 154 G CA 0.224 45.463 45.100 0.233 0.000 0.835 154 G HN 0.753 nan 8.290 nan 0.000 0.556 155 T N -1.059 113.563 114.554 0.114 0.000 2.606 155 T HA 0.823 5.172 4.350 -0.001 0.000 0.232 155 T C -0.242 174.495 174.700 0.063 0.000 0.853 155 T CA -0.707 61.441 62.100 0.080 0.000 1.301 155 T CB 1.516 70.430 68.868 0.077 0.000 1.633 155 T HN 0.692 nan 8.240 nan 0.000 0.448 156 R N -0.247 120.281 120.500 0.047 0.000 3.340 156 R HA 0.708 5.047 4.340 -0.001 0.000 0.264 156 R C -2.888 173.428 176.300 0.027 0.000 0.954 156 R CA -0.198 55.927 56.100 0.041 0.000 0.808 156 R CB -1.558 28.773 30.300 0.053 0.000 1.619 156 R HN 0.857 nan 8.270 nan 0.000 0.428 157 P HA -0.066 nan 4.420 nan 0.000 0.014 157 P C -2.008 175.278 177.300 -0.022 0.000 0.616 157 P CA 0.270 63.379 63.100 0.014 0.000 1.035 157 P CB -0.411 31.303 31.700 0.024 0.000 1.909 158 D N 1.486 121.829 120.400 -0.095 0.000 2.198 158 D HA 0.313 4.952 4.640 -0.001 0.000 0.245 158 D C -0.155 175.997 176.300 -0.245 0.000 1.079 158 D CA -0.057 53.790 54.000 -0.254 0.000 0.854 158 D CB 1.315 41.930 40.800 -0.309 0.000 1.148 158 D HN 0.085 nan 8.370 nan 0.000 0.456 159 N N 1.219 119.669 118.700 -0.417 0.000 2.671 159 N HA 0.543 5.283 4.740 -0.001 0.000 0.303 159 N C -0.222 175.146 175.510 -0.236 0.000 1.277 159 N CA -0.504 52.421 53.050 -0.208 0.000 0.933 159 N CB 1.489 39.920 38.487 -0.093 0.000 1.190 159 N HN 0.418 nan 8.380 nan 0.000 0.600 160 G N -0.226 108.577 108.800 0.004 0.000 2.539 160 G HA2 0.394 4.354 3.960 -0.001 0.000 0.258 160 G HA3 0.394 4.354 3.960 -0.001 0.000 0.258 160 G C -0.717 174.204 174.900 0.035 0.000 1.202 160 G CA -0.359 44.717 45.100 -0.039 0.000 0.851 160 G HN 0.541 nan 8.290 nan 0.000 0.556 161 M N 1.755 121.260 119.600 -0.159 0.000 2.243 161 M HA 0.495 4.974 4.480 -0.001 0.000 0.324 161 M C -1.130 174.996 176.300 -0.290 0.000 1.031 161 M CA -0.681 54.519 55.300 -0.168 0.000 0.949 161 M CB 1.416 33.928 32.600 -0.147 0.000 1.615 161 M HN 0.284 nan 8.290 nan 0.000 0.430 162 L N 3.993 124.940 121.223 -0.461 0.000 2.307 162 L HA 0.647 4.987 4.340 -0.001 0.000 0.282 162 L C -0.341 176.021 176.870 -0.846 0.000 1.051 162 L CA -0.276 54.174 54.840 -0.649 0.000 0.804 162 L CB 1.874 43.244 42.059 -1.148 0.000 1.197 162 L HN 0.922 nan 8.230 nan 0.000 0.431 163 S N 3.925 119.324 115.700 -0.502 0.000 2.579 163 S HA 0.689 5.159 4.470 -0.001 0.000 0.272 163 S C -1.157 173.370 174.600 -0.120 0.000 1.141 163 S CA -0.946 57.057 58.200 -0.328 0.000 0.843 163 S CB 1.809 64.888 63.200 -0.202 0.000 1.122 163 S HN 0.438 nan 8.310 nan 0.000 0.468 164 L N 1.359 122.588 121.223 0.011 0.000 2.346 164 L HA 0.856 5.195 4.340 -0.001 0.000 0.276 164 L C 0.452 177.387 176.870 0.108 0.000 1.006 164 L CA -0.537 54.358 54.840 0.093 0.000 0.817 164 L CB 2.007 44.162 42.059 0.159 0.000 1.272 164 L HN 1.058 nan 8.230 nan 0.000 0.421 165 G N 1.808 110.692 108.800 0.140 0.000 2.672 165 G HA2 0.708 4.668 3.960 -0.001 0.000 0.292 165 G HA3 0.708 4.668 3.960 -0.001 0.000 0.292 165 G C -1.762 173.260 174.900 0.203 0.000 1.375 165 G CA -0.433 44.795 45.100 0.212 0.000 0.890 165 G HN 0.271 nan 8.290 nan 0.000 0.476 166 V N 0.531 120.570 119.914 0.208 0.000 2.656 166 V HA 0.817 4.936 4.120 -0.001 0.000 0.307 166 V C -0.094 176.099 176.094 0.165 0.000 1.051 166 V CA -0.652 61.745 62.300 0.161 0.000 0.893 166 V CB 1.680 33.565 31.823 0.104 0.000 0.999 166 V HN 1.248 nan 8.190 nan 0.000 0.426 167 S N 3.390 119.184 115.700 0.156 0.000 2.546 167 S HA 0.736 5.205 4.470 -0.001 0.000 0.274 167 S C -1.517 173.147 174.600 0.106 0.000 1.121 167 S CA -0.698 57.580 58.200 0.131 0.000 0.887 167 S CB 1.901 65.252 63.200 0.251 0.000 1.094 167 S HN 0.715 nan 8.310 nan 0.000 0.474 168 Y N 1.735 121.991 120.300 -0.074 0.000 2.341 168 Y HA 0.635 5.184 4.550 -0.001 0.000 0.337 168 Y C -0.169 175.586 175.900 -0.241 0.000 1.014 168 Y CA -0.741 57.243 58.100 -0.195 0.000 1.111 168 Y CB 1.285 39.562 38.460 -0.305 0.000 1.194 168 Y HN 0.790 nan 8.280 nan 0.000 0.462 169 R N 5.948 125.957 120.500 -0.817 0.000 2.255 169 R HA 0.305 4.644 4.340 -0.001 0.000 0.326 169 R C -1.425 174.433 176.300 -0.737 0.000 0.986 169 R CA -0.544 55.252 56.100 -0.507 0.000 0.847 169 R CB 0.686 30.820 30.300 -0.277 0.000 1.111 169 R HN 0.607 nan 8.270 nan 0.000 0.452 170 F N 2.318 122.203 119.950 -0.109 0.000 2.640 170 F HA 0.214 4.740 4.527 -0.001 0.000 0.354 170 F C 1.590 177.412 175.800 0.036 0.000 1.213 170 F CA -0.458 57.550 58.000 0.014 0.000 1.314 170 F CB -0.127 38.984 39.000 0.186 0.000 1.679 170 F HN 0.667 nan 8.300 nan 0.000 0.622 171 G N 0.000 108.841 108.800 0.068 0.000 5.446 171 G HA2 0.000 3.959 3.960 -0.001 0.000 0.244 171 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 171 G CA 0.000 45.139 45.100 0.064 0.000 0.502 171 G HN 0.000 nan 8.290 nan 0.000 0.925