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 1kyi_1_Q DATA FIRST_RESID 1 DATA SEQUENCE TTIVSVRRNG QVVVGGDGQV SLGNTVMKGN ARKVRRLYNG KVLAGFAGGT DATA SEQUENCE ADAFTLFELF ERKLEMHQGH LLKSAVELAK DWRTDRALRK LEAMLIVADE DATA SEQUENCE KESLIITGIG DVVQPEEDQI LAIGSGGNYA LSAARALVEN TELSAHEIVE DATA SEQUENCE KSLRIAGDIC VFTNTNFTIE ELP 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 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.702 174.700 0.003 0.000 1.109 1 T CA 0.000 62.085 62.100 -0.024 0.000 1.349 1 T CB 0.000 68.813 68.868 -0.092 0.000 0.612 2 T N 1.729 116.282 114.554 -0.002 0.000 3.050 2 T HA 0.583 4.933 4.350 0.000 0.000 0.310 2 T C -1.197 173.482 174.700 -0.034 0.000 0.978 2 T CA -0.593 61.507 62.100 -0.001 0.000 1.013 2 T CB 0.537 69.435 68.868 0.051 0.000 1.000 2 T HN 0.533 nan 8.240 nan 0.000 0.447 3 I N 3.690 124.222 120.570 -0.064 0.000 2.410 3 I HA 0.611 4.781 4.170 0.000 0.000 0.286 3 I C -0.357 175.715 176.117 -0.075 0.000 1.009 3 I CA -0.985 60.264 61.300 -0.084 0.000 1.111 3 I CB 1.440 39.377 38.000 -0.104 0.000 1.262 3 I HN 0.364 nan 8.210 nan 0.000 0.443 4 V N 5.418 125.284 119.914 -0.081 0.000 2.876 4 V HA 0.716 4.836 4.120 0.000 0.000 0.312 4 V C -0.813 175.237 176.094 -0.073 0.000 1.085 4 V CA -0.219 62.036 62.300 -0.075 0.000 0.945 4 V CB 2.466 34.241 31.823 -0.079 0.000 1.017 4 V HN 0.808 nan 8.190 nan 0.000 0.428 5 S N 4.301 119.967 115.700 -0.055 0.000 2.733 5 S HA 0.764 5.234 4.470 0.000 0.000 0.294 5 S C -1.213 173.367 174.600 -0.034 0.000 1.149 5 S CA -0.447 57.728 58.200 -0.041 0.000 1.034 5 S CB 1.249 64.435 63.200 -0.024 0.000 1.015 5 S HN 0.797 nan 8.310 nan 0.000 0.486 6 V N 4.840 124.734 119.914 -0.034 0.000 2.769 6 V HA 0.692 4.812 4.120 0.000 0.000 0.312 6 V C 0.078 176.168 176.094 -0.007 0.000 1.058 6 V CA -1.019 61.267 62.300 -0.024 0.000 0.952 6 V CB 1.872 33.676 31.823 -0.032 0.000 1.019 6 V HN 0.841 nan 8.190 nan 0.000 0.445 7 R N 3.062 123.560 120.500 -0.003 0.000 2.468 7 R HA 0.587 4.927 4.340 0.000 0.000 0.302 7 R C -1.150 175.153 176.300 0.006 0.000 1.041 7 R CA -0.576 55.527 56.100 0.006 0.000 0.899 7 R CB 0.942 31.246 30.300 0.007 0.000 1.167 7 R HN 0.726 nan 8.270 nan 0.000 0.483 8 R N 3.543 124.049 120.500 0.010 0.000 2.522 8 R HA 0.254 4.594 4.340 0.000 0.000 0.283 8 R C -0.935 175.373 176.300 0.013 0.000 1.074 8 R CA -0.825 55.280 56.100 0.010 0.000 0.925 8 R CB 1.737 32.042 30.300 0.008 0.000 1.205 8 R HN 0.859 nan 8.270 nan 0.000 0.436 9 N N 1.246 119.952 118.700 0.011 0.000 2.726 9 N HA -0.170 4.570 4.740 0.000 0.000 0.253 9 N C 0.570 176.087 175.510 0.013 0.000 1.059 9 N CA 1.297 54.354 53.050 0.011 0.000 0.701 9 N CB -1.007 37.486 38.487 0.011 0.000 0.899 9 N HN 1.109 nan 8.380 nan 0.000 0.548 10 G N -0.757 108.051 108.800 0.013 0.000 2.233 10 G HA2 -0.344 3.616 3.960 0.000 0.000 0.270 10 G HA3 -0.344 3.616 3.960 0.000 0.000 0.270 10 G C -0.142 174.770 174.900 0.019 0.000 1.011 10 G CA 0.644 45.753 45.100 0.015 0.000 0.762 10 G HN 0.518 nan 8.290 nan 0.000 0.511 11 Q N -0.754 119.059 119.800 0.021 0.000 2.337 11 Q HA 0.648 4.988 4.340 0.000 0.000 0.266 11 Q C -0.456 175.562 176.000 0.029 0.000 1.023 11 Q CA -0.617 55.202 55.803 0.027 0.000 0.829 11 Q CB 2.512 31.268 28.738 0.030 0.000 1.306 11 Q HN 0.254 nan 8.270 nan 0.000 0.449 12 V N 2.984 122.920 119.914 0.036 0.000 2.380 12 V HA 0.411 4.531 4.120 0.000 0.000 0.286 12 V C -0.320 175.799 176.094 0.043 0.000 1.015 12 V CA -0.647 61.673 62.300 0.035 0.000 0.834 12 V CB 1.871 33.717 31.823 0.038 0.000 1.009 12 V HN 0.480 nan 8.190 nan 0.000 0.428 13 V N 5.125 125.059 119.914 0.033 0.000 2.667 13 V HA 0.662 4.782 4.120 0.000 0.000 0.308 13 V C -0.368 175.727 176.094 0.003 0.000 1.048 13 V CA -0.731 61.589 62.300 0.034 0.000 0.928 13 V CB 2.324 34.164 31.823 0.027 0.000 1.004 13 V HN 0.511 nan 8.190 nan 0.000 0.444 14 V N 2.633 122.547 119.914 0.000 0.000 2.509 14 V HA 0.704 4.824 4.120 0.000 0.000 0.289 14 V C 0.357 176.422 176.094 -0.047 0.000 1.026 14 V CA -0.090 62.197 62.300 -0.021 0.000 0.872 14 V CB 1.564 33.392 31.823 0.009 0.000 1.017 14 V HN 1.048 nan 8.190 nan 0.000 0.436 15 G N 2.394 111.137 108.800 -0.096 0.000 2.509 15 G HA2 0.882 4.842 3.960 0.000 0.000 0.328 15 G HA3 0.882 4.842 3.960 0.000 0.000 0.328 15 G C -0.264 174.571 174.900 -0.108 0.000 1.194 15 G CA -0.461 44.564 45.100 -0.126 0.000 0.967 15 G HN 1.147 nan 8.290 nan 0.000 0.488 16 G N -0.099 108.658 108.800 -0.071 0.000 2.655 16 G HA2 0.488 4.448 3.960 0.000 0.000 0.296 16 G HA3 0.488 4.448 3.960 0.000 0.000 0.296 16 G C -0.694 174.258 174.900 0.087 0.000 1.485 16 G CA -0.320 44.757 45.100 -0.039 0.000 0.869 16 G HN 0.776 nan 8.290 nan 0.000 0.540 17 D N -0.310 120.170 120.400 0.133 0.000 2.289 17 D HA 0.458 5.098 4.640 0.000 0.000 0.266 17 D C 0.803 177.117 176.300 0.024 0.000 1.243 17 D CA 0.211 54.310 54.000 0.166 0.000 1.019 17 D CB 1.233 42.108 40.800 0.124 0.000 1.126 17 D HN 0.947 nan 8.370 nan 0.000 0.541 18 G N -0.770 108.017 108.800 -0.021 0.000 4.803 18 G HA2 0.097 4.057 3.960 0.000 0.000 0.266 18 G HA3 0.097 4.057 3.960 0.000 0.000 0.266 18 G C -0.413 174.465 174.900 -0.037 0.000 1.111 18 G CA -0.386 44.690 45.100 -0.040 0.000 0.874 18 G HN 0.426 nan 8.290 nan 0.000 0.555 19 Q N 1.286 121.070 119.800 -0.025 0.000 2.372 19 Q HA 0.458 4.798 4.340 0.000 0.000 0.259 19 Q C -0.892 175.102 176.000 -0.009 0.000 0.993 19 Q CA -0.385 55.414 55.803 -0.006 0.000 0.854 19 Q CB 1.897 30.651 28.738 0.026 0.000 1.231 19 Q HN 0.061 nan 8.270 nan 0.000 0.462 20 V N 3.463 123.370 119.914 -0.012 0.000 2.368 20 V HA 0.241 4.361 4.120 0.000 0.000 0.266 20 V C -0.119 175.970 176.094 -0.008 0.000 1.045 20 V CA -0.289 61.997 62.300 -0.024 0.000 0.899 20 V CB 1.084 32.897 31.823 -0.017 0.000 1.006 20 V HN 0.694 nan 8.190 nan 0.000 0.470 21 S N 5.800 121.482 115.700 -0.031 0.000 2.489 21 S HA 0.724 5.194 4.470 0.000 0.000 0.291 21 S C -0.545 174.026 174.600 -0.049 0.000 1.151 21 S CA -0.491 57.703 58.200 -0.010 0.000 1.082 21 S CB 1.606 64.790 63.200 -0.025 0.000 1.019 21 S HN 0.588 nan 8.310 nan 0.000 0.492 22 L N 3.153 124.376 121.223 -0.001 0.000 2.372 22 L HA 0.713 5.053 4.340 0.000 0.000 0.273 22 L C 0.524 177.408 176.870 0.023 0.000 0.989 22 L CA 0.782 55.617 54.840 -0.007 0.000 0.841 22 L CB 0.178 42.240 42.059 0.005 0.000 1.225 22 L HN 0.914 nan 8.230 nan 0.000 0.414 23 G N 4.580 113.386 108.800 0.011 0.000 2.583 23 G HA2 -0.350 3.610 3.960 0.000 0.000 0.292 23 G HA3 -0.350 3.610 3.960 0.000 0.000 0.292 23 G C 0.474 175.459 174.900 0.141 0.000 1.203 23 G CA 0.439 45.571 45.100 0.053 0.000 0.987 23 G HN 0.722 nan 8.290 nan 0.000 0.554 24 N N 1.959 120.743 118.700 0.141 0.000 2.273 24 N HA 0.230 4.970 4.740 0.000 0.000 0.231 24 N C 0.632 176.216 175.510 0.124 0.000 1.134 24 N CA 1.055 54.216 53.050 0.186 0.000 0.856 24 N CB 0.623 39.172 38.487 0.102 0.000 1.068 24 N HN 0.972 nan 8.380 nan 0.000 0.510 25 T N -2.622 111.995 114.554 0.106 0.000 2.950 25 T HA 0.555 4.905 4.350 0.000 0.000 0.288 25 T C 0.039 174.785 174.700 0.077 0.000 1.035 25 T CA -0.653 61.488 62.100 0.069 0.000 1.028 25 T CB 2.253 71.147 68.868 0.043 0.000 1.109 25 T HN -0.261 nan 8.240 nan 0.000 0.514 26 V N 3.279 123.225 119.914 0.054 0.000 2.328 26 V HA 0.303 4.423 4.120 0.000 0.000 0.278 26 V C 1.097 177.207 176.094 0.028 0.000 1.021 26 V CA -0.652 61.676 62.300 0.046 0.000 0.838 26 V CB 0.951 32.795 31.823 0.036 0.000 0.999 26 V HN 1.065 nan 8.190 nan 0.000 0.447 27 M N 3.979 123.593 119.600 0.023 0.000 2.299 27 M HA 0.230 4.710 4.480 0.000 0.000 0.264 27 M C 0.836 177.145 176.300 0.014 0.000 1.095 27 M CA 1.515 56.825 55.300 0.017 0.000 1.165 27 M CB 0.381 32.991 32.600 0.015 0.000 1.349 27 M HN 0.485 nan 8.290 nan 0.000 0.446 28 K N -0.606 119.802 120.400 0.012 0.000 2.468 28 K HA 0.410 4.730 4.320 0.000 0.000 0.252 28 K C -0.313 176.288 176.600 0.002 0.000 0.932 28 K CA -0.257 56.035 56.287 0.009 0.000 0.794 28 K CB 1.827 34.337 32.500 0.016 0.000 1.241 28 K HN 0.163 nan 8.250 nan 0.000 0.428 29 G N 2.181 110.978 108.800 -0.005 0.000 3.519 29 G HA2 0.008 3.968 3.960 0.000 0.000 0.269 29 G HA3 0.008 3.968 3.960 0.000 0.000 0.269 29 G C 0.195 175.077 174.900 -0.029 0.000 1.028 29 G CA -0.166 44.923 45.100 -0.018 0.000 0.809 29 G HN 0.741 nan 8.290 nan 0.000 0.521 30 N N 0.122 118.813 118.700 -0.016 0.000 2.317 30 N HA 0.300 5.040 4.740 0.000 0.000 0.199 30 N C 1.108 176.614 175.510 -0.005 0.000 1.145 30 N CA 0.395 53.436 53.050 -0.014 0.000 0.882 30 N CB -0.040 38.445 38.487 -0.003 0.000 1.113 30 N HN 0.163 nan 8.380 nan 0.000 0.486 31 A N 1.315 124.136 122.820 0.000 0.000 2.583 31 A HA -0.168 4.152 4.320 0.000 0.000 0.254 31 A C 0.104 177.679 177.584 -0.015 0.000 0.960 31 A CA 0.339 52.379 52.037 0.005 0.000 0.904 31 A CB -0.241 18.753 19.000 -0.011 0.000 0.827 31 A HN 0.401 nan 8.150 nan 0.000 0.450 32 R N 2.546 123.053 120.500 0.011 0.000 2.210 32 R HA 0.174 4.514 4.340 0.000 0.000 0.338 32 R C 0.554 176.778 176.300 -0.127 0.000 1.062 32 R CA -0.247 55.844 56.100 -0.014 0.000 0.902 32 R CB 0.813 31.142 30.300 0.048 0.000 1.050 32 R HN 0.764 nan 8.270 nan 0.000 0.461 33 K N 1.226 121.462 120.400 -0.273 0.000 2.361 33 K HA 0.113 4.433 4.320 0.000 0.000 0.194 33 K C 0.228 176.366 176.600 -0.771 0.000 1.032 33 K CA 0.351 56.224 56.287 -0.690 0.000 1.048 33 K CB 0.777 32.961 32.500 -0.527 0.000 0.842 33 K HN 0.200 nan 8.250 nan 0.000 0.526 34 V N 3.610 123.337 119.914 -0.311 0.000 2.357 34 V HA 0.270 4.390 4.120 0.000 0.000 0.284 34 V C -0.131 175.968 176.094 0.009 0.000 1.018 34 V CA -0.818 61.396 62.300 -0.143 0.000 0.841 34 V CB 1.313 33.096 31.823 -0.066 0.000 0.991 34 V HN 0.135 nan 8.190 nan 0.000 0.437 35 R N 3.563 124.134 120.500 0.119 0.000 2.828 35 R HA 0.666 5.006 4.340 0.000 0.000 0.264 35 R C -0.444 176.037 176.300 0.302 0.000 1.022 35 R CA -0.943 55.294 56.100 0.227 0.000 1.021 35 R CB 1.948 32.412 30.300 0.273 0.000 1.163 35 R HN 0.562 nan 8.270 nan 0.000 0.494 36 R N 0.677 121.353 120.500 0.293 0.000 2.474 36 R HA 0.570 4.910 4.340 0.000 0.000 0.295 36 R C -0.366 176.108 176.300 0.290 0.000 0.980 36 R CA -0.562 55.694 56.100 0.259 0.000 0.934 36 R CB 1.217 31.623 30.300 0.178 0.000 1.101 36 R HN 0.319 nan 8.270 nan 0.000 0.469 37 L N 2.113 123.493 121.223 0.261 0.000 2.333 37 L HA 0.355 4.695 4.340 0.000 0.000 0.263 37 L C -0.689 176.322 176.870 0.235 0.000 1.014 37 L CA -1.025 53.943 54.840 0.213 0.000 0.820 37 L CB 1.507 43.690 42.059 0.207 0.000 1.352 37 L HN 0.711 nan 8.230 nan 0.000 0.421 38 Y N 4.482 124.786 120.300 0.006 0.000 3.018 38 Y HA -0.329 4.221 4.550 0.000 0.000 0.181 38 Y C 0.770 176.677 175.900 0.013 0.000 1.542 38 Y CA 0.836 58.929 58.100 -0.011 0.000 0.975 38 Y CB -1.177 37.270 38.460 -0.021 0.000 1.379 38 Y HN 0.878 nan 8.280 nan 0.000 0.423 39 N N -0.369 118.321 118.700 -0.015 0.000 2.713 39 N HA -0.230 4.510 4.740 0.000 0.000 0.251 39 N C 0.952 176.506 175.510 0.073 0.000 1.117 39 N CA 2.114 55.161 53.050 -0.006 0.000 0.770 39 N CB -1.368 37.072 38.487 -0.078 0.000 1.137 39 N HN 1.731 nan 8.380 nan 0.000 0.566 40 G N -2.316 106.558 108.800 0.123 0.000 2.138 40 G HA2 -0.219 3.741 3.960 0.000 0.000 0.193 40 G HA3 -0.219 3.741 3.960 0.000 0.000 0.193 40 G C 0.843 175.828 174.900 0.142 0.000 0.998 40 G CA 1.357 46.532 45.100 0.125 0.000 0.668 40 G HN 0.875 nan 8.290 nan 0.000 0.516 41 K N -0.800 119.716 120.400 0.193 0.000 2.186 41 K HA 0.706 5.027 4.320 0.000 0.000 0.202 41 K C 1.524 178.205 176.600 0.134 0.000 1.052 41 K CA 1.998 58.388 56.287 0.171 0.000 0.965 41 K CB -0.034 32.603 32.500 0.228 0.000 0.746 41 K HN 2.003 nan 8.250 nan 0.000 0.457 42 V N -2.200 117.814 119.914 0.166 0.000 2.823 42 V HA 0.743 4.863 4.120 0.000 0.000 0.312 42 V C -0.601 175.616 176.094 0.207 0.000 1.072 42 V CA -1.377 61.027 62.300 0.172 0.000 0.937 42 V CB 1.725 33.666 31.823 0.196 0.000 1.013 42 V HN 0.191 nan 8.190 nan 0.000 0.430 43 L N 3.528 124.864 121.223 0.189 0.000 2.309 43 L HA 0.928 5.268 4.340 0.000 0.000 0.282 43 L C 0.243 177.246 176.870 0.222 0.000 1.036 43 L CA -0.552 54.401 54.840 0.188 0.000 0.806 43 L CB 1.754 43.888 42.059 0.125 0.000 1.220 43 L HN 1.022 nan 8.230 nan 0.000 0.429 44 A N 1.985 124.968 122.820 0.272 0.000 2.381 44 A HA 0.787 5.107 4.320 0.000 0.000 0.299 44 A C -0.377 177.343 177.584 0.227 0.000 1.049 44 A CA -0.370 51.853 52.037 0.311 0.000 0.715 44 A CB 1.602 20.956 19.000 0.591 0.000 1.222 44 A HN 0.741 nan 8.150 nan 0.000 0.428 45 G N 1.352 110.225 108.800 0.122 0.000 2.530 45 G HA2 0.711 4.671 3.960 0.000 0.000 0.316 45 G HA3 0.711 4.671 3.960 0.000 0.000 0.316 45 G C -0.694 174.218 174.900 0.021 0.000 1.298 45 G CA -0.548 44.517 45.100 -0.058 0.000 0.948 45 G HN 0.917 nan 8.290 nan 0.000 0.486 46 F N 0.420 120.302 119.950 -0.113 0.000 2.575 46 F HA 0.929 5.456 4.527 0.000 0.000 0.330 46 F C 0.041 175.762 175.800 -0.132 0.000 1.056 46 F CA -2.199 55.730 58.000 -0.118 0.000 0.964 46 F CB 2.001 40.913 39.000 -0.146 0.000 1.258 46 F HN 0.731 nan 8.300 nan 0.000 0.484 47 A N 0.104 122.963 122.820 0.066 0.000 2.566 47 A HA 0.696 5.016 4.320 0.000 0.000 0.297 47 A C -0.132 177.441 177.584 -0.018 0.000 1.059 47 A CA -0.286 51.732 52.037 -0.031 0.000 0.691 47 A CB 1.025 19.985 19.000 -0.066 0.000 1.282 47 A HN 2.276 nan 8.150 nan 0.000 0.401 48 G N 0.379 109.148 108.800 -0.052 0.000 2.244 48 G HA2 0.559 4.519 3.960 0.000 0.000 0.163 48 G HA3 0.559 4.519 3.960 0.000 0.000 0.163 48 G C 1.175 176.035 174.900 -0.066 0.000 1.064 48 G CA 0.729 45.793 45.100 -0.060 0.000 0.757 48 G HN 2.954 nan 8.290 nan 0.000 0.484 49 G N 0.186 108.934 108.800 -0.086 0.000 3.038 49 G HA2 0.269 4.229 3.960 0.000 0.000 0.241 49 G HA3 0.269 4.229 3.960 0.000 0.000 0.241 49 G C 1.671 176.524 174.900 -0.079 0.000 0.968 49 G CA 1.033 46.082 45.100 -0.084 0.000 0.949 49 G HN 2.430 nan 8.290 nan 0.000 0.394 50 T N 0.713 115.198 114.554 -0.116 0.000 1.711 50 T HA -0.257 4.093 4.350 0.000 0.000 0.114 50 T C 2.728 177.376 174.700 -0.087 0.000 1.880 50 T CA 3.544 65.542 62.100 -0.171 0.000 0.833 50 T CB -1.196 67.637 68.868 -0.058 0.000 0.785 50 T HN 2.480 nan 8.240 nan 0.000 0.398 51 A N 2.584 125.433 122.820 0.047 0.000 1.997 51 A HA -0.390 3.930 4.320 0.000 0.000 0.237 51 A C 1.982 179.631 177.584 0.108 0.000 1.807 51 A CA 3.506 55.611 52.037 0.113 0.000 0.863 51 A CB -1.821 17.223 19.000 0.074 0.000 0.821 51 A HN 0.912 nan 8.150 nan 0.000 0.500 52 D N -0.479 119.958 120.400 0.061 0.000 2.116 52 D HA -0.031 4.609 4.640 0.000 0.000 0.193 52 D C 2.196 178.531 176.300 0.059 0.000 0.998 52 D CA 2.102 56.141 54.000 0.066 0.000 0.836 52 D CB -0.401 40.419 40.800 0.032 0.000 0.951 52 D HN 0.605 nan 8.370 nan 0.000 0.449 53 A N -0.322 122.496 122.820 -0.003 0.000 1.958 53 A HA -0.225 4.095 4.320 0.000 0.000 0.221 53 A C 2.062 179.575 177.584 -0.118 0.000 1.178 53 A CA 1.299 53.307 52.037 -0.048 0.000 0.642 53 A CB -0.979 17.980 19.000 -0.068 0.000 0.816 53 A HN 0.295 nan 8.150 nan 0.000 0.453 54 F N -0.319 119.558 119.950 -0.123 0.000 2.147 54 F HA -0.115 4.412 4.527 0.000 0.000 0.291 54 F C 3.066 178.867 175.800 0.003 0.000 1.093 54 F CA 1.238 59.142 58.000 -0.160 0.000 1.263 54 F CB -0.255 38.691 39.000 -0.089 0.000 1.036 54 F HN 0.372 nan 8.300 nan 0.000 0.481 55 T N -0.415 114.286 114.554 0.245 0.000 2.897 55 T HA -0.227 4.123 4.350 0.000 0.000 0.271 55 T C 1.745 176.558 174.700 0.188 0.000 1.084 55 T CA 1.234 63.437 62.100 0.171 0.000 1.123 55 T CB -0.554 68.398 68.868 0.140 0.000 0.865 55 T HN 0.220 nan 8.240 nan 0.000 0.496 56 L N -0.554 120.793 121.223 0.207 0.000 2.131 56 L HA 0.239 4.579 4.340 0.000 0.000 0.206 56 L C 2.065 179.095 176.870 0.265 0.000 1.087 56 L CA 1.309 56.294 54.840 0.242 0.000 0.767 56 L CB -0.806 41.363 42.059 0.183 0.000 0.917 56 L HN 0.322 nan 8.230 nan 0.000 0.441 57 F N 1.102 121.082 119.950 0.050 0.000 2.075 57 F HA -0.135 4.392 4.527 0.000 0.000 0.297 57 F C 2.477 178.344 175.800 0.113 0.000 1.113 57 F CA 2.243 60.272 58.000 0.048 0.000 1.218 57 F CB -0.973 37.946 39.000 -0.135 0.000 0.984 57 F HN 0.227 nan 8.300 nan 0.000 0.472 58 E N 0.748 120.959 120.200 0.018 0.000 2.038 58 E HA -0.211 4.139 4.350 0.000 0.000 0.195 58 E C 1.926 178.486 176.600 -0.068 0.000 1.000 58 E CA 1.759 58.089 56.400 -0.117 0.000 0.803 58 E CB -1.378 28.302 29.700 -0.032 0.000 0.750 58 E HN 0.384 nan 8.360 nan 0.000 0.448 59 L N -0.828 120.413 121.223 0.031 0.000 2.189 59 L HA -0.028 4.312 4.340 0.000 0.000 0.214 59 L C 2.270 179.179 176.870 0.065 0.000 1.097 59 L CA 1.589 56.449 54.840 0.033 0.000 0.764 59 L CB -0.591 41.507 42.059 0.065 0.000 0.900 59 L HN 0.538 nan 8.230 nan 0.000 0.436 60 F N -0.629 119.288 119.950 -0.056 0.000 2.664 60 F HA -0.003 4.524 4.527 0.000 0.000 0.296 60 F C 2.299 178.040 175.800 -0.099 0.000 1.125 60 F CA 0.703 58.674 58.000 -0.048 0.000 1.444 60 F CB 0.053 39.061 39.000 0.013 0.000 1.114 60 F HN 0.189 nan 8.300 nan 0.000 0.576 61 E N 0.463 120.549 120.200 -0.191 0.000 2.042 61 E HA -0.126 4.224 4.350 0.000 0.000 0.189 61 E C 2.499 178.986 176.600 -0.189 0.000 0.974 61 E CA 1.018 57.264 56.400 -0.258 0.000 0.806 61 E CB -0.065 29.453 29.700 -0.304 0.000 0.769 61 E HN 0.280 nan 8.360 nan 0.000 0.451 62 R N 1.007 121.422 120.500 -0.141 0.000 2.303 62 R HA -0.106 4.234 4.340 0.000 0.000 0.225 62 R C 1.806 178.051 176.300 -0.092 0.000 1.114 62 R CA 1.738 57.780 56.100 -0.097 0.000 1.007 62 R CB -0.690 29.564 30.300 -0.076 0.000 0.861 62 R HN -0.045 nan 8.270 nan 0.000 0.471 63 K N -0.879 119.421 120.400 -0.166 0.000 2.354 63 K HA 0.396 4.716 4.320 0.000 0.000 0.194 63 K C 1.713 178.162 176.600 -0.253 0.000 1.045 63 K CA 0.193 56.354 56.287 -0.210 0.000 1.026 63 K CB 0.362 32.693 32.500 -0.282 0.000 0.866 63 K HN 0.367 nan 8.250 nan 0.000 0.530 64 L N 0.213 121.262 121.223 -0.291 0.000 2.168 64 L HA 0.066 4.406 4.340 0.000 0.000 0.203 64 L C 1.347 178.253 176.870 0.060 0.000 1.078 64 L CA 1.031 55.733 54.840 -0.230 0.000 0.780 64 L CB -0.070 41.806 42.059 -0.306 0.000 0.939 64 L HN 0.191 nan 8.230 nan 0.000 0.451 65 E N 0.081 120.332 120.200 0.085 0.000 2.422 65 E HA 0.405 4.755 4.350 0.000 0.000 0.267 65 E C 0.520 177.149 176.600 0.048 0.000 1.466 65 E CA 0.772 57.237 56.400 0.107 0.000 1.767 65 E CB -0.395 29.292 29.700 -0.021 0.000 1.471 65 E HN 0.391 nan 8.360 nan 0.000 0.446 66 M N -0.772 118.881 119.600 0.087 0.000 3.311 66 M HA 0.380 4.860 4.480 0.000 0.000 0.513 66 M C 0.323 176.677 176.300 0.090 0.000 1.481 66 M CA 0.431 55.781 55.300 0.083 0.000 0.844 66 M CB -0.546 32.127 32.600 0.123 0.000 1.927 66 M HN 0.431 nan 8.290 nan 0.000 0.660 67 H N -0.298 118.712 119.070 -0.100 0.000 3.192 67 H HA 0.474 5.030 4.556 0.000 0.000 0.247 67 H C 0.457 175.584 175.328 -0.334 0.000 1.203 67 H CA 0.430 56.383 56.048 -0.159 0.000 0.973 67 H CB 0.366 30.058 29.762 -0.117 0.000 2.500 67 H HN 0.697 nan 8.280 nan 0.000 0.678 68 Q N -0.114 119.591 119.800 -0.158 0.000 2.480 68 Q HA -0.235 4.105 4.340 0.000 0.000 0.265 68 Q C 1.104 176.782 176.000 -0.536 0.000 1.072 68 Q CA 0.904 56.564 55.803 -0.239 0.000 1.018 68 Q CB -1.814 26.660 28.738 -0.441 0.000 1.433 68 Q HN 0.777 nan 8.270 nan 0.000 0.513 69 G N -0.267 108.122 108.800 -0.685 0.000 2.160 69 G HA2 -0.346 3.614 3.960 0.000 0.000 0.251 69 G HA3 -0.346 3.614 3.960 0.000 0.000 0.251 69 G C -0.265 174.423 174.900 -0.352 0.000 1.008 69 G CA 0.446 44.947 45.100 -1.000 0.000 0.724 69 G HN 0.748 nan 8.290 nan 0.000 0.514 70 H N -0.118 118.819 119.070 -0.223 0.000 3.109 70 H HA 0.315 4.871 4.556 0.000 0.000 0.266 70 H C 1.782 177.058 175.328 -0.086 0.000 1.334 70 H CA -0.603 55.381 56.048 -0.108 0.000 1.456 70 H CB 0.776 30.521 29.762 -0.029 0.000 1.587 70 H HN 0.209 nan 8.280 nan 0.000 0.500 71 L N 3.137 124.393 121.223 0.056 0.000 1.987 71 L HA -0.316 4.024 4.340 0.000 0.000 0.230 71 L C 2.081 179.040 176.870 0.149 0.000 1.089 71 L CA 1.644 56.556 54.840 0.119 0.000 0.802 71 L CB -0.608 41.535 42.059 0.141 0.000 0.905 71 L HN 0.505 nan 8.230 nan 0.000 0.441 72 L N -0.180 121.102 121.223 0.098 0.000 2.013 72 L HA -0.260 4.080 4.340 0.000 0.000 0.212 72 L C 2.816 179.730 176.870 0.074 0.000 1.073 72 L CA 2.920 57.808 54.840 0.080 0.000 0.753 72 L CB -1.418 40.662 42.059 0.036 0.000 0.890 72 L HN 0.442 nan 8.230 nan 0.000 0.432 73 K N -1.504 118.935 120.400 0.066 0.000 2.025 73 K HA -0.101 4.219 4.320 0.000 0.000 0.207 73 K C 2.169 178.734 176.600 -0.058 0.000 1.049 73 K CA 1.707 58.026 56.287 0.053 0.000 0.933 73 K CB -1.412 31.180 32.500 0.152 0.000 0.714 73 K HN 0.541 nan 8.250 nan 0.000 0.438 74 S N 0.631 116.264 115.700 -0.111 0.000 2.370 74 S HA -0.052 4.418 4.470 0.000 0.000 0.226 74 S C 2.539 177.132 174.600 -0.012 0.000 1.033 74 S CA 1.178 59.211 58.200 -0.279 0.000 1.011 74 S CB -0.501 62.450 63.200 -0.415 0.000 0.852 74 S HN 0.808 nan 8.310 nan 0.000 0.457 75 A N 1.504 124.464 122.820 0.234 0.000 1.851 75 A HA -0.103 4.217 4.320 0.000 0.000 0.216 75 A C 2.382 180.063 177.584 0.162 0.000 1.195 75 A CA 1.984 54.216 52.037 0.324 0.000 0.622 75 A CB -1.157 17.984 19.000 0.234 0.000 0.831 75 A HN 0.354 nan 8.150 nan 0.000 0.444 76 V N 0.207 120.177 119.914 0.093 0.000 2.407 76 V HA -0.193 3.927 4.120 0.000 0.000 0.248 76 V C 3.034 179.152 176.094 0.039 0.000 1.055 76 V CA 2.612 64.952 62.300 0.067 0.000 1.049 76 V CB -1.668 30.185 31.823 0.050 0.000 0.662 76 V HN 0.795 nan 8.190 nan 0.000 0.455 77 E N 0.262 120.449 120.200 -0.022 0.000 2.110 77 E HA -0.245 4.105 4.350 0.000 0.000 0.193 77 E C 2.083 178.654 176.600 -0.048 0.000 0.988 77 E CA 1.720 58.080 56.400 -0.068 0.000 0.804 77 E CB -0.543 29.004 29.700 -0.255 0.000 0.745 77 E HN 0.473 nan 8.360 nan 0.000 0.458 78 L N 0.355 121.576 121.223 -0.004 0.000 2.044 78 L HA 0.292 4.632 4.340 0.000 0.000 0.205 78 L C 2.773 179.692 176.870 0.081 0.000 1.075 78 L CA 2.197 57.049 54.840 0.020 0.000 0.747 78 L CB -0.890 41.277 42.059 0.179 0.000 0.903 78 L HN 0.317 nan 8.230 nan 0.000 0.435 79 A N 0.009 122.950 122.820 0.201 0.000 1.883 79 A HA -0.228 4.092 4.320 0.000 0.000 0.217 79 A C 2.523 180.238 177.584 0.218 0.000 1.186 79 A CA 2.714 54.932 52.037 0.301 0.000 0.624 79 A CB -1.121 17.995 19.000 0.194 0.000 0.822 79 A HN 0.458 nan 8.150 nan 0.000 0.444 80 K N -0.344 120.115 120.400 0.098 0.000 2.360 80 K HA -0.156 4.164 4.320 0.000 0.000 0.201 80 K C 1.347 177.950 176.600 0.005 0.000 1.046 80 K CA 1.805 58.126 56.287 0.057 0.000 0.940 80 K CB -0.874 31.644 32.500 0.031 0.000 0.748 80 K HN 0.517 nan 8.250 nan 0.000 0.465 81 D N -1.610 118.736 120.400 -0.090 0.000 2.363 81 D HA -0.015 4.625 4.640 0.000 0.000 0.226 81 D C 1.013 177.110 176.300 -0.338 0.000 1.020 81 D CA 0.115 53.964 54.000 -0.251 0.000 0.892 81 D CB 0.067 40.620 40.800 -0.411 0.000 0.900 81 D HN 0.671 nan 8.370 nan 0.000 0.531 82 W N -0.013 121.296 121.300 0.014 0.000 2.866 82 W HA 0.174 4.834 4.660 0.000 0.000 0.258 82 W C 1.184 177.709 176.519 0.010 0.000 1.183 82 W CA -0.168 57.184 57.345 0.012 0.000 1.451 82 W CB 0.045 29.512 29.460 0.012 0.000 0.959 82 W HN -0.094 nan 8.180 nan 0.000 0.622 83 R N 0.909 121.539 120.500 0.217 0.000 2.404 83 R HA 0.040 4.380 4.340 0.000 0.000 0.236 83 R C 0.950 177.297 176.300 0.079 0.000 1.044 83 R CA 0.558 56.738 56.100 0.133 0.000 1.133 83 R CB -0.357 30.009 30.300 0.109 0.000 1.142 83 R HN -0.039 nan 8.270 nan 0.000 0.512 84 T N -3.419 111.173 114.554 0.064 0.000 2.893 84 T HA 0.172 4.522 4.350 0.000 0.000 0.281 84 T C 0.651 175.372 174.700 0.036 0.000 1.027 84 T CA -0.727 61.394 62.100 0.034 0.000 0.953 84 T CB 0.936 69.809 68.868 0.008 0.000 1.434 84 T HN -0.149 nan 8.240 nan 0.000 0.597 85 D N -0.128 120.285 120.400 0.022 0.000 2.091 85 D HA 0.036 4.676 4.640 0.000 0.000 0.199 85 D C 1.118 177.432 176.300 0.023 0.000 0.980 85 D CA 0.939 54.952 54.000 0.022 0.000 0.831 85 D CB -0.067 40.741 40.800 0.014 0.000 0.987 85 D HN 0.456 nan 8.370 nan 0.000 0.460 86 R N 1.024 121.533 120.500 0.014 0.000 2.287 86 R HA 0.520 4.860 4.340 0.000 0.000 0.327 86 R C -0.525 175.781 176.300 0.011 0.000 1.109 86 R CA -0.445 55.661 56.100 0.011 0.000 1.013 86 R CB 0.253 30.552 30.300 -0.002 0.000 1.126 86 R HN 0.052 nan 8.270 nan 0.000 0.503 87 A N 3.714 126.560 122.820 0.043 0.000 2.455 87 A HA 0.035 4.355 4.320 0.000 0.000 0.244 87 A C 0.137 177.741 177.584 0.033 0.000 1.099 87 A CA -0.196 51.891 52.037 0.082 0.000 0.786 87 A CB 0.310 19.399 19.000 0.149 0.000 1.051 87 A HN 0.829 nan 8.150 nan 0.000 0.508 88 L N 1.320 122.556 121.223 0.021 0.000 2.843 88 L HA 0.319 4.659 4.340 0.000 0.000 0.234 88 L C 0.803 177.811 176.870 0.230 0.000 1.264 88 L CA -0.164 54.613 54.840 -0.106 0.000 1.052 88 L CB -0.914 40.734 42.059 -0.685 0.000 1.372 88 L HN 1.104 nan 8.230 nan 0.000 0.466 89 R N 1.253 121.876 120.500 0.205 0.000 3.860 89 R HA -0.292 4.048 4.340 0.000 0.000 0.460 89 R C -0.613 175.881 176.300 0.323 0.000 0.241 89 R CA 2.043 58.273 56.100 0.217 0.000 1.452 89 R CB -0.535 29.876 30.300 0.185 0.000 1.021 89 R HN 0.360 nan 8.270 nan 0.000 0.555 90 K N -0.298 120.239 120.400 0.228 0.000 2.587 90 K HA 0.551 4.871 4.320 0.000 0.000 0.256 90 K C -1.578 175.036 176.600 0.024 0.000 0.974 90 K CA -0.317 56.015 56.287 0.074 0.000 0.855 90 K CB 1.209 33.711 32.500 0.003 0.000 1.292 90 K HN 0.321 nan 8.250 nan 0.000 0.444 91 L N 2.340 123.520 121.223 -0.072 0.000 2.295 91 L HA 0.440 4.780 4.340 0.000 0.000 0.285 91 L C 0.607 177.421 176.870 -0.094 0.000 1.035 91 L CA -0.744 54.073 54.840 -0.039 0.000 0.806 91 L CB 1.958 44.031 42.059 0.023 0.000 1.214 91 L HN 0.746 nan 8.230 nan 0.000 0.426 92 E N 3.854 124.024 120.200 -0.050 0.000 2.261 92 E HA 0.523 4.873 4.350 0.000 0.000 0.308 92 E C -0.382 176.184 176.600 -0.057 0.000 1.400 92 E CA -0.096 56.268 56.400 -0.060 0.000 1.542 92 E CB 0.330 30.004 29.700 -0.043 0.000 1.369 92 E HN 0.595 nan 8.360 nan 0.000 0.493 93 A N 1.473 124.251 122.820 -0.070 0.000 2.544 93 A HA 0.733 5.053 4.320 0.000 0.000 0.291 93 A C -1.033 176.514 177.584 -0.060 0.000 1.055 93 A CA -0.905 51.103 52.037 -0.048 0.000 0.651 93 A CB 1.191 20.184 19.000 -0.012 0.000 1.296 93 A HN 0.295 nan 8.150 nan 0.000 0.431 94 M N -0.270 119.312 119.600 -0.030 0.000 2.520 94 M HA 0.861 5.341 4.480 0.000 0.000 0.283 94 M C -2.183 174.121 176.300 0.008 0.000 1.237 94 M CA -0.728 54.549 55.300 -0.038 0.000 0.885 94 M CB 1.686 34.247 32.600 -0.065 0.000 1.727 94 M HN 0.470 nan 8.290 nan 0.000 0.468 95 L N 2.355 123.571 121.223 -0.011 0.000 2.354 95 L HA 0.700 5.040 4.340 0.000 0.000 0.269 95 L C -0.955 175.888 176.870 -0.044 0.000 1.005 95 L CA -0.546 54.300 54.840 0.009 0.000 0.819 95 L CB 2.281 44.330 42.059 -0.017 0.000 1.311 95 L HN 0.717 nan 8.230 nan 0.000 0.423 96 I N 3.367 123.928 120.570 -0.016 0.000 2.382 96 I HA 0.480 4.650 4.170 0.000 0.000 0.286 96 I C -0.697 175.414 176.117 -0.010 0.000 1.002 96 I CA -0.885 60.396 61.300 -0.031 0.000 1.135 96 I CB 1.671 39.656 38.000 -0.025 0.000 1.288 96 I HN 0.316 nan 8.210 nan 0.000 0.448 97 V N 3.317 123.205 119.914 -0.044 0.000 2.680 97 V HA 1.027 5.147 4.120 0.000 0.000 0.309 97 V C -0.364 175.763 176.094 0.054 0.000 1.052 97 V CA -0.445 61.860 62.300 0.008 0.000 0.908 97 V CB 1.606 33.346 31.823 -0.137 0.000 1.001 97 V HN 0.818 nan 8.190 nan 0.000 0.431 98 A N 3.344 126.226 122.820 0.102 0.000 2.555 98 A HA 0.800 5.120 4.320 0.000 0.000 0.297 98 A C -1.176 176.467 177.584 0.098 0.000 1.060 98 A CA -0.208 51.880 52.037 0.085 0.000 0.710 98 A CB 1.722 20.754 19.000 0.053 0.000 1.282 98 A HN 1.257 nan 8.150 nan 0.000 0.399 99 D N 1.166 121.615 120.400 0.082 0.000 2.689 99 D HA 0.637 5.277 4.640 0.000 0.000 0.255 99 D C 1.092 177.424 176.300 0.053 0.000 1.113 99 D CA 0.271 54.314 54.000 0.073 0.000 1.115 99 D CB 0.094 40.931 40.800 0.062 0.000 1.334 99 D HN 0.561 nan 8.370 nan 0.000 0.621 100 E N -0.631 119.597 120.200 0.046 0.000 2.118 100 E HA -0.132 4.218 4.350 0.000 0.000 0.195 100 E C 2.030 178.647 176.600 0.028 0.000 0.992 100 E CA 3.118 59.540 56.400 0.036 0.000 0.804 100 E CB -1.308 28.413 29.700 0.034 0.000 0.741 100 E HN 0.704 nan 8.360 nan 0.000 0.458 101 K N 0.438 120.853 120.400 0.025 0.000 1.992 101 K HA 0.122 4.442 4.320 0.000 0.000 0.210 101 K C 1.477 178.087 176.600 0.017 0.000 1.036 101 K CA 1.228 57.525 56.287 0.015 0.000 0.946 101 K CB -0.022 32.481 32.500 0.006 0.000 0.742 101 K HN 0.441 nan 8.250 nan 0.000 0.442 102 E N -0.559 119.656 120.200 0.025 0.000 2.334 102 E HA 0.526 4.876 4.350 0.000 0.000 0.256 102 E C -1.038 175.583 176.600 0.036 0.000 0.958 102 E CA -0.479 55.936 56.400 0.026 0.000 0.821 102 E CB 1.867 31.582 29.700 0.025 0.000 1.269 102 E HN 0.507 nan 8.360 nan 0.000 0.413 103 S N 0.150 115.866 115.700 0.028 0.000 2.548 103 S HA 0.766 5.236 4.470 0.000 0.000 0.276 103 S C -0.510 174.097 174.600 0.012 0.000 1.129 103 S CA -0.820 57.395 58.200 0.025 0.000 0.931 103 S CB 1.073 64.282 63.200 0.016 0.000 1.068 103 S HN 0.360 nan 8.310 nan 0.000 0.480 104 L N 1.909 123.133 121.223 0.001 0.000 2.389 104 L HA 0.710 5.050 4.340 0.000 0.000 0.249 104 L C -1.227 175.614 176.870 -0.049 0.000 1.083 104 L CA -1.147 53.681 54.840 -0.020 0.000 0.876 104 L CB 2.077 44.126 42.059 -0.017 0.000 1.489 104 L HN 0.837 nan 8.230 nan 0.000 0.412 105 I N 1.410 121.947 120.570 -0.056 0.000 2.534 105 I HA 0.491 4.661 4.170 0.000 0.000 0.286 105 I C -1.602 174.470 176.117 -0.075 0.000 1.094 105 I CA -0.253 61.006 61.300 -0.068 0.000 1.055 105 I CB 1.473 39.442 38.000 -0.052 0.000 1.225 105 I HN 0.425 nan 8.210 nan 0.000 0.435 106 I N 6.692 127.200 120.570 -0.104 0.000 2.406 106 I HA 0.385 4.555 4.170 0.000 0.000 0.290 106 I C 0.201 176.264 176.117 -0.090 0.000 0.999 106 I CA -0.537 60.709 61.300 -0.089 0.000 1.124 106 I CB 2.183 40.108 38.000 -0.125 0.000 1.289 106 I HN 0.547 nan 8.210 nan 0.000 0.441 107 T N 1.038 115.523 114.554 -0.116 0.000 2.867 107 T HA 0.385 4.735 4.350 0.000 0.000 0.282 107 T C 1.002 175.473 174.700 -0.380 0.000 1.000 107 T CA -0.692 61.295 62.100 -0.189 0.000 1.042 107 T CB 1.754 70.512 68.868 -0.184 0.000 0.973 107 T HN 0.758 nan 8.240 nan 0.000 0.465 108 G N 1.379 109.915 108.800 -0.441 0.000 3.186 108 G HA2 0.186 4.146 3.960 0.000 0.000 0.214 108 G HA3 0.186 4.146 3.960 0.000 0.000 0.214 108 G C 0.740 174.833 174.900 -1.345 0.000 1.222 108 G CA -0.074 44.512 45.100 -0.857 0.000 0.921 108 G HN 0.849 nan 8.290 nan 0.000 0.504 109 I N -0.949 119.018 120.570 -1.004 0.000 4.181 109 I HA 0.280 4.450 4.170 0.000 0.000 0.331 109 I C 1.502 177.195 176.117 -0.706 0.000 1.312 109 I CA 0.439 61.267 61.300 -0.786 0.000 1.146 109 I CB 0.638 38.418 38.000 -0.367 0.000 1.074 109 I HN 0.170 nan 8.210 nan 0.000 0.402 110 G N 2.741 111.168 108.800 -0.623 0.000 2.455 110 G HA2 -0.124 3.836 3.960 0.000 0.000 0.169 110 G HA3 -0.124 3.836 3.960 0.000 0.000 0.169 110 G C -0.822 174.106 174.900 0.047 0.000 1.074 110 G CA -0.252 44.861 45.100 0.021 0.000 0.796 110 G HN 0.407 nan 8.290 nan 0.000 0.489 111 D N -0.948 119.444 120.400 -0.014 0.000 2.753 111 D HA 0.563 5.203 4.640 0.000 0.000 0.224 111 D C -0.628 175.673 176.300 0.002 0.000 1.213 111 D CA -0.730 53.272 54.000 0.003 0.000 0.833 111 D CB 2.305 43.087 40.800 -0.029 0.000 1.607 111 D HN 0.316 nan 8.370 nan 0.000 0.463 112 V N 0.541 120.466 119.914 0.017 0.000 2.495 112 V HA 0.508 4.628 4.120 0.000 0.000 0.298 112 V C -0.121 175.972 176.094 -0.001 0.000 1.031 112 V CA -0.748 61.558 62.300 0.010 0.000 0.871 112 V CB 1.783 33.627 31.823 0.036 0.000 0.988 112 V HN 0.530 nan 8.190 nan 0.000 0.432 113 V N 4.278 124.184 119.914 -0.014 0.000 2.540 113 V HA 0.476 4.596 4.120 0.000 0.000 0.302 113 V C -0.346 175.740 176.094 -0.013 0.000 1.035 113 V CA -0.739 61.552 62.300 -0.015 0.000 0.873 113 V CB 1.793 33.601 31.823 -0.025 0.000 0.992 113 V HN 0.909 nan 8.190 nan 0.000 0.428 114 Q N 3.630 123.425 119.800 -0.008 0.000 2.222 114 Q HA 0.445 4.785 4.340 0.000 0.000 0.252 114 Q C -2.277 173.717 176.000 -0.010 0.000 0.926 114 Q CA -1.630 54.169 55.803 -0.006 0.000 0.899 114 Q CB 1.565 30.303 28.738 -0.001 0.000 1.250 114 Q HN 0.516 nan 8.270 nan 0.000 0.441 115 P HA -0.020 nan 4.420 nan 0.000 0.273 115 P C -0.540 176.753 177.300 -0.010 0.000 1.252 115 P CA 0.129 63.221 63.100 -0.012 0.000 0.809 115 P CB 0.323 32.017 31.700 -0.010 0.000 1.017 116 E N -0.837 119.357 120.200 -0.011 0.000 2.239 116 E HA 0.480 4.830 4.350 0.000 0.000 0.261 116 E C 1.529 178.125 176.600 -0.007 0.000 1.016 116 E CA 0.058 56.452 56.400 -0.009 0.000 0.882 116 E CB -0.950 28.744 29.700 -0.011 0.000 1.190 116 E HN 0.469 nan 8.360 nan 0.000 0.415 117 E N 0.391 120.588 120.200 -0.006 0.000 2.245 117 E HA -0.383 3.967 4.350 0.000 0.000 0.217 117 E C 1.504 178.102 176.600 -0.005 0.000 1.069 117 E CA 2.738 59.135 56.400 -0.004 0.000 0.877 117 E CB -1.312 28.386 29.700 -0.004 0.000 0.757 117 E HN 0.874 nan 8.360 nan 0.000 0.464 118 D N -1.214 119.183 120.400 -0.006 0.000 2.348 118 D HA -0.075 4.565 4.640 0.000 0.000 0.216 118 D C 0.555 176.851 176.300 -0.007 0.000 0.970 118 D CA 0.732 54.728 54.000 -0.006 0.000 0.889 118 D CB 0.151 40.946 40.800 -0.008 0.000 0.912 118 D HN 0.309 nan 8.370 nan 0.000 0.524 119 Q N -0.563 119.233 119.800 -0.007 0.000 2.470 119 Q HA -0.153 4.187 4.340 0.000 0.000 0.294 119 Q C -0.754 175.240 176.000 -0.010 0.000 1.356 119 Q CA 0.654 56.453 55.803 -0.007 0.000 0.805 119 Q CB -1.898 26.838 28.738 -0.003 0.000 1.157 119 Q HN 0.607 nan 8.270 nan 0.000 0.431 120 I N 0.659 121.220 120.570 -0.015 0.000 2.465 120 I HA 0.526 4.696 4.170 0.000 0.000 0.291 120 I C 0.180 176.282 176.117 -0.026 0.000 1.014 120 I CA -0.758 60.530 61.300 -0.021 0.000 1.093 120 I CB 1.729 39.715 38.000 -0.022 0.000 1.267 120 I HN 0.014 nan 8.210 nan 0.000 0.431 121 L N 5.356 126.561 121.223 -0.031 0.000 2.431 121 L HA 0.871 5.211 4.340 0.000 0.000 0.266 121 L C -0.637 176.206 176.870 -0.045 0.000 0.978 121 L CA -0.609 54.210 54.840 -0.036 0.000 0.822 121 L CB 2.171 44.211 42.059 -0.032 0.000 1.310 121 L HN 0.712 nan 8.230 nan 0.000 0.409 122 A N 3.733 126.521 122.820 -0.052 0.000 2.515 122 A HA 0.958 5.278 4.320 0.000 0.000 0.298 122 A C -1.121 176.422 177.584 -0.069 0.000 1.059 122 A CA -0.457 51.543 52.037 -0.062 0.000 0.698 122 A CB 2.135 21.096 19.000 -0.065 0.000 1.289 122 A HN 0.717 nan 8.150 nan 0.000 0.404 123 I N -1.808 118.718 120.570 -0.073 0.000 3.195 123 I HA 0.955 5.125 4.170 0.000 0.000 0.313 123 I C 0.205 176.275 176.117 -0.078 0.000 1.237 123 I CA -0.361 60.894 61.300 -0.075 0.000 0.963 123 I CB 2.035 39.996 38.000 -0.065 0.000 1.278 123 I HN 2.140 nan 8.210 nan 0.000 0.460 124 G N 1.977 110.730 108.800 -0.078 0.000 2.663 124 G HA2 -0.072 3.888 3.960 0.000 0.000 0.686 124 G HA3 -0.072 3.888 3.960 0.000 0.000 0.686 124 G C 0.310 175.166 174.900 -0.073 0.000 1.288 124 G CA 0.008 45.065 45.100 -0.071 0.000 0.836 124 G HN 1.657 nan 8.290 nan 0.000 0.584 125 S N -0.745 114.934 115.700 -0.036 0.000 2.365 125 S HA -0.029 4.441 4.470 0.000 0.000 0.225 125 S C 2.501 177.065 174.600 -0.061 0.000 1.039 125 S CA 2.296 60.495 58.200 -0.001 0.000 1.033 125 S CB -0.648 62.635 63.200 0.137 0.000 0.887 125 S HN 2.292 nan 8.310 nan 0.000 0.447 126 G N 0.904 109.706 108.800 0.003 0.000 2.848 126 G HA2 0.363 4.323 3.960 0.000 0.000 0.208 126 G HA3 0.363 4.323 3.960 0.000 0.000 0.208 126 G C 1.116 175.926 174.900 -0.150 0.000 1.152 126 G CA 0.337 45.446 45.100 0.014 0.000 0.789 126 G HN 0.671 nan 8.290 nan 0.000 0.531 127 G N 2.068 110.753 108.800 -0.191 0.000 2.863 127 G HA2 -0.377 3.583 3.960 0.000 0.000 0.217 127 G HA3 -0.377 3.583 3.960 0.000 0.000 0.217 127 G C 1.644 176.418 174.900 -0.209 0.000 1.315 127 G CA 1.048 46.042 45.100 -0.177 0.000 0.796 127 G HN 0.444 nan 8.290 nan 0.000 0.669 128 N N 0.128 118.646 118.700 -0.303 0.000 2.247 128 N HA -0.145 4.595 4.740 0.000 0.000 0.189 128 N C 1.967 177.385 175.510 -0.153 0.000 1.009 128 N CA 1.510 54.418 53.050 -0.237 0.000 0.872 128 N CB -0.393 37.941 38.487 -0.255 0.000 0.980 128 N HN 0.671 nan 8.380 nan 0.000 0.436 129 Y N 1.141 121.437 120.300 -0.007 0.000 2.163 129 Y HA -0.099 4.451 4.550 0.000 0.000 0.288 129 Y C 2.677 178.569 175.900 -0.014 0.000 1.136 129 Y CA 0.689 58.784 58.100 -0.007 0.000 1.147 129 Y CB -0.205 38.255 38.460 -0.001 0.000 0.987 129 Y HN 0.053 nan 8.280 nan 0.000 0.509 130 A N 0.259 123.131 122.820 0.086 0.000 1.898 130 A HA -0.186 4.134 4.320 0.000 0.000 0.216 130 A C 2.104 179.688 177.584 -0.001 0.000 1.181 130 A CA 1.515 53.569 52.037 0.028 0.000 0.620 130 A CB -0.998 17.997 19.000 -0.009 0.000 0.819 130 A HN 0.462 nan 8.150 nan 0.000 0.442 131 L N -0.081 121.130 121.223 -0.020 0.000 2.187 131 L HA -0.093 4.247 4.340 0.000 0.000 0.213 131 L C 2.207 179.073 176.870 -0.007 0.000 1.100 131 L CA 2.514 57.339 54.840 -0.025 0.000 0.765 131 L CB -0.526 41.507 42.059 -0.043 0.000 0.904 131 L HN 0.245 nan 8.230 nan 0.000 0.437 132 S N -0.430 115.280 115.700 0.017 0.000 2.395 132 S HA 0.082 4.552 4.470 0.000 0.000 0.225 132 S C 2.042 176.656 174.600 0.022 0.000 1.027 132 S CA 0.795 59.013 58.200 0.029 0.000 0.965 132 S CB -0.312 62.927 63.200 0.064 0.000 0.812 132 S HN 0.669 nan 8.310 nan 0.000 0.482 133 A N 1.617 124.452 122.820 0.025 0.000 1.929 133 A HA 0.301 4.621 4.320 0.000 0.000 0.216 133 A C 2.278 179.859 177.584 -0.005 0.000 1.176 133 A CA 1.388 53.431 52.037 0.011 0.000 0.628 133 A CB -0.965 18.042 19.000 0.012 0.000 0.816 133 A HN 0.464 nan 8.150 nan 0.000 0.444 134 A N 0.391 123.204 122.820 -0.012 0.000 1.841 134 A HA -0.195 4.125 4.320 0.000 0.000 0.216 134 A C 2.220 179.795 177.584 -0.015 0.000 1.199 134 A CA 1.649 53.672 52.037 -0.023 0.000 0.621 134 A CB -0.627 18.355 19.000 -0.030 0.000 0.835 134 A HN 0.522 nan 8.150 nan 0.000 0.445 135 R N -0.506 119.987 120.500 -0.011 0.000 2.103 135 R HA -0.180 4.160 4.340 0.000 0.000 0.242 135 R C 2.469 178.766 176.300 -0.005 0.000 1.142 135 R CA 1.331 57.426 56.100 -0.008 0.000 0.960 135 R CB -0.646 29.650 30.300 -0.006 0.000 0.858 135 R HN 0.549 nan 8.270 nan 0.000 0.439 136 A N 1.241 124.059 122.820 -0.003 0.000 1.873 136 A HA -0.201 4.119 4.320 0.000 0.000 0.218 136 A C 2.050 179.631 177.584 -0.004 0.000 1.193 136 A CA 1.416 53.452 52.037 -0.001 0.000 0.629 136 A CB -0.483 18.517 19.000 0.001 0.000 0.826 136 A HN 0.096 nan 8.150 nan 0.000 0.447 137 L N -0.656 120.563 121.223 -0.007 0.000 1.988 137 L HA -0.101 4.239 4.340 0.000 0.000 0.207 137 L C 2.671 179.537 176.870 -0.007 0.000 1.071 137 L CA 1.531 56.366 54.840 -0.008 0.000 0.744 137 L CB -1.168 40.882 42.059 -0.014 0.000 0.893 137 L HN 0.194 nan 8.230 nan 0.000 0.433 138 V N -0.094 119.815 119.914 -0.009 0.000 2.278 138 V HA -0.352 3.768 4.120 0.000 0.000 0.251 138 V C 2.332 178.423 176.094 -0.004 0.000 1.062 138 V CA 2.085 64.381 62.300 -0.007 0.000 1.038 138 V CB -0.598 31.220 31.823 -0.009 0.000 0.646 138 V HN 0.531 nan 8.190 nan 0.000 0.447 139 E N -0.549 119.649 120.200 -0.004 0.000 2.427 139 E HA -0.037 4.313 4.350 0.000 0.000 0.196 139 E C 1.155 177.753 176.600 -0.002 0.000 1.028 139 E CA 0.561 56.959 56.400 -0.003 0.000 0.864 139 E CB -0.000 29.698 29.700 -0.003 0.000 0.813 139 E HN 0.612 nan 8.360 nan 0.000 0.514 140 N N -0.196 118.502 118.700 -0.002 0.000 2.143 140 N HA 0.046 4.786 4.740 0.000 0.000 0.229 140 N C -0.408 175.102 175.510 -0.001 0.000 1.294 140 N CA 0.188 53.237 53.050 -0.001 0.000 0.883 140 N CB 1.776 40.262 38.487 -0.001 0.000 1.148 140 N HN -0.066 nan 8.380 nan 0.000 0.511 141 T N -0.614 113.939 114.554 -0.001 0.000 2.812 141 T HA 0.276 4.626 4.350 0.000 0.000 0.294 141 T C -0.277 174.423 174.700 0.001 0.000 1.159 141 T CA -0.207 61.893 62.100 -0.000 0.000 1.008 141 T CB 1.778 70.646 68.868 -0.001 0.000 1.289 141 T HN -0.221 nan 8.240 nan 0.000 0.514 142 E N 0.860 121.062 120.200 0.003 0.000 2.460 142 E HA 0.264 4.614 4.350 0.000 0.000 0.200 142 E C 0.514 177.118 176.600 0.006 0.000 1.011 142 E CA -0.054 56.348 56.400 0.004 0.000 0.912 142 E CB -0.091 29.611 29.700 0.005 0.000 0.953 142 E HN 0.572 nan 8.360 nan 0.000 0.494 143 L N 2.568 123.794 121.223 0.006 0.000 2.640 143 L HA -0.111 4.229 4.340 0.000 0.000 0.300 143 L C 1.062 177.940 176.870 0.014 0.000 1.259 143 L CA 0.219 55.065 54.840 0.010 0.000 0.879 143 L CB -0.302 41.760 42.059 0.004 0.000 1.125 143 L HN 0.028 nan 8.230 nan 0.000 0.507 144 S N 1.859 117.575 115.700 0.026 0.000 2.593 144 S HA 0.284 4.754 4.470 0.000 0.000 0.269 144 S C 1.131 175.753 174.600 0.037 0.000 1.334 144 S CA -0.315 57.906 58.200 0.036 0.000 1.015 144 S CB 1.483 64.714 63.200 0.052 0.000 0.912 144 S HN 0.702 nan 8.310 nan 0.000 0.541 145 A N 0.537 123.380 122.820 0.037 0.000 2.076 145 A HA -0.153 4.167 4.320 0.000 0.000 0.220 145 A C 2.109 179.708 177.584 0.025 0.000 1.160 145 A CA 1.668 53.718 52.037 0.022 0.000 0.653 145 A CB -1.236 17.777 19.000 0.023 0.000 0.801 145 A HN 1.040 nan 8.150 nan 0.000 0.455 146 H N -0.221 118.832 119.070 -0.027 0.000 2.294 146 H HA -0.045 4.511 4.556 0.000 0.000 0.306 146 H C 1.905 177.202 175.328 -0.051 0.000 1.065 146 H CA 1.717 57.743 56.048 -0.037 0.000 1.343 146 H CB -0.075 29.673 29.762 -0.024 0.000 1.396 146 H HN 0.626 nan 8.280 nan 0.000 0.506 147 E N 0.556 120.803 120.200 0.077 0.000 2.086 147 E HA -0.186 4.164 4.350 0.000 0.000 0.200 147 E C 2.525 179.076 176.600 -0.081 0.000 1.012 147 E CA 1.536 57.942 56.400 0.010 0.000 0.812 147 E CB -0.014 29.713 29.700 0.045 0.000 0.743 147 E HN 0.489 nan 8.360 nan 0.000 0.453 148 I N 0.553 121.085 120.570 -0.064 0.000 2.127 148 I HA -0.290 3.881 4.170 0.000 0.000 0.241 148 I C 2.460 178.496 176.117 -0.135 0.000 1.075 148 I CA 0.989 62.243 61.300 -0.077 0.000 1.334 148 I CB -0.446 37.524 38.000 -0.050 0.000 1.040 148 I HN 0.030 nan 8.210 nan 0.000 0.405 149 V N 0.636 120.444 119.914 -0.177 0.000 2.324 149 V HA -0.296 3.824 4.120 0.000 0.000 0.250 149 V C 2.616 178.499 176.094 -0.352 0.000 1.060 149 V CA 1.892 64.049 62.300 -0.238 0.000 1.042 149 V CB -0.631 31.043 31.823 -0.248 0.000 0.650 149 V HN 0.440 nan 8.190 nan 0.000 0.450 150 E N 0.531 120.479 120.200 -0.420 0.000 2.023 150 E HA -0.264 4.086 4.350 0.000 0.000 0.196 150 E C 2.509 178.910 176.600 -0.330 0.000 1.003 150 E CA 2.352 58.469 56.400 -0.472 0.000 0.809 150 E CB -0.248 29.239 29.700 -0.354 0.000 0.755 150 E HN 0.643 nan 8.360 nan 0.000 0.449 151 K N 0.675 120.967 120.400 -0.181 0.000 2.009 151 K HA -0.102 4.218 4.320 0.000 0.000 0.210 151 K C 2.389 178.936 176.600 -0.087 0.000 1.049 151 K CA 1.901 58.132 56.287 -0.093 0.000 0.929 151 K CB -1.237 31.230 32.500 -0.055 0.000 0.714 151 K HN 0.140 nan 8.250 nan 0.000 0.440 152 S N 0.732 116.370 115.700 -0.104 0.000 2.400 152 S HA -0.034 4.436 4.470 0.000 0.000 0.232 152 S C 1.987 176.546 174.600 -0.068 0.000 1.025 152 S CA 1.245 59.404 58.200 -0.069 0.000 0.993 152 S CB -0.288 62.869 63.200 -0.072 0.000 0.808 152 S HN 0.426 nan 8.310 nan 0.000 0.478 153 L N 0.678 121.796 121.223 -0.175 0.000 2.056 153 L HA -0.070 4.270 4.340 0.000 0.000 0.207 153 L C 2.758 179.696 176.870 0.113 0.000 1.078 153 L CA 1.235 55.987 54.840 -0.146 0.000 0.749 153 L CB -0.393 41.303 42.059 -0.606 0.000 0.901 153 L HN 0.278 nan 8.230 nan 0.000 0.433 154 R N 0.339 120.917 120.500 0.130 0.000 2.073 154 R HA -0.197 4.143 4.340 0.000 0.000 0.234 154 R C 2.242 178.618 176.300 0.127 0.000 1.134 154 R CA 1.514 57.770 56.100 0.261 0.000 0.952 154 R CB -0.199 30.233 30.300 0.221 0.000 0.850 154 R HN 0.119 nan 8.270 nan 0.000 0.433 155 I N 1.144 121.755 120.570 0.068 0.000 2.248 155 I HA -0.250 3.920 4.170 0.000 0.000 0.248 155 I C 2.223 178.374 176.117 0.056 0.000 1.107 155 I CA 1.727 63.052 61.300 0.042 0.000 1.373 155 I CB -0.496 37.520 38.000 0.028 0.000 1.055 155 I HN 0.310 nan 8.210 nan 0.000 0.418 156 A N -0.442 122.440 122.820 0.103 0.000 2.123 156 A HA 0.194 4.514 4.320 0.000 0.000 0.214 156 A C 2.385 180.055 177.584 0.143 0.000 1.152 156 A CA 1.025 53.161 52.037 0.164 0.000 0.728 156 A CB -1.015 18.099 19.000 0.188 0.000 0.814 156 A HN 0.417 nan 8.150 nan 0.000 0.464 157 G N -0.519 108.357 108.800 0.126 0.000 2.551 157 G HA2 -0.036 3.924 3.960 0.000 0.000 0.216 157 G HA3 -0.036 3.924 3.960 0.000 0.000 0.216 157 G C 0.667 175.585 174.900 0.029 0.000 1.137 157 G CA 0.818 45.974 45.100 0.093 0.000 0.798 157 G HN 0.400 nan 8.290 nan 0.000 0.536 158 D N -0.143 120.264 120.400 0.012 0.000 2.340 158 D HA 0.182 4.822 4.640 0.000 0.000 0.220 158 D C 1.845 178.096 176.300 -0.082 0.000 1.039 158 D CA 0.170 54.151 54.000 -0.032 0.000 0.866 158 D CB 0.544 41.329 40.800 -0.024 0.000 0.913 158 D HN 0.404 nan 8.370 nan 0.000 0.523 159 I N -1.089 119.417 120.570 -0.107 0.000 4.398 159 I HA 0.072 4.242 4.170 0.000 0.000 0.310 159 I C 0.564 176.579 176.117 -0.170 0.000 1.232 159 I CA -0.029 61.128 61.300 -0.238 0.000 1.312 159 I CB 0.992 38.678 38.000 -0.524 0.000 1.347 159 I HN -0.064 nan 8.210 nan 0.000 0.454 160 C N 2.738 122.035 119.300 -0.005 0.000 2.435 160 C HA 0.291 4.751 4.460 0.000 0.000 0.375 160 C C 2.008 176.985 174.990 -0.022 0.000 1.281 160 C CA -0.540 58.535 59.018 0.095 0.000 1.963 160 C CB 0.672 28.570 27.740 0.262 0.000 2.490 160 C HN 0.356 nan 8.230 nan 0.000 0.557 161 V N 3.230 123.042 119.914 -0.171 0.000 3.573 161 V HA 0.258 4.378 4.120 0.000 0.000 0.270 161 V C 0.580 176.475 176.094 -0.331 0.000 1.221 161 V CA 1.108 63.214 62.300 -0.322 0.000 1.163 161 V CB -0.962 30.551 31.823 -0.517 0.000 0.847 161 V HN 0.780 nan 8.190 nan 0.000 0.468 162 F N 0.597 120.560 119.950 0.022 0.000 2.735 162 F HA 0.529 5.056 4.527 0.000 0.000 0.304 162 F C 0.622 176.426 175.800 0.006 0.000 1.119 162 F CA -0.452 57.553 58.000 0.008 0.000 1.280 162 F CB 0.337 39.342 39.000 0.008 0.000 0.994 162 F HN 0.051 nan 8.300 nan 0.000 0.520 163 T N 0.828 115.477 114.554 0.159 0.000 2.971 163 T HA 0.342 4.692 4.350 0.000 0.000 0.304 163 T C -0.399 174.330 174.700 0.049 0.000 1.038 163 T CA -0.889 61.274 62.100 0.106 0.000 1.007 163 T CB 2.032 70.977 68.868 0.129 0.000 1.055 163 T HN 0.236 nan 8.240 nan 0.000 0.451 164 N N -0.369 118.335 118.700 0.007 0.000 2.741 164 N HA 0.477 5.217 4.740 0.000 0.000 0.310 164 N C 0.504 175.908 175.510 -0.178 0.000 1.295 164 N CA -0.970 52.039 53.050 -0.070 0.000 0.893 164 N CB 1.145 39.577 38.487 -0.092 0.000 1.247 164 N HN 0.480 nan 8.380 nan 0.000 0.596 165 T N -3.744 110.624 114.554 -0.310 0.000 3.206 165 T HA 0.090 4.440 4.350 0.000 0.000 0.253 165 T C 0.178 174.232 174.700 -1.077 0.000 1.042 165 T CA -0.349 61.357 62.100 -0.656 0.000 0.931 165 T CB -0.704 67.969 68.868 -0.324 0.000 1.029 165 T HN 0.472 nan 8.240 nan 0.000 0.564 166 N N 1.822 120.102 118.700 -0.700 0.000 2.949 166 N HA 0.281 5.021 4.740 0.000 0.000 0.243 166 N C -1.239 174.046 175.510 -0.374 0.000 1.113 166 N CA -0.545 52.213 53.050 -0.487 0.000 0.980 166 N CB 0.050 38.402 38.487 -0.225 0.000 1.256 166 N HN 0.342 nan 8.380 nan 0.000 0.508 167 F N -0.431 119.506 119.950 -0.022 0.000 2.541 167 F HA 0.619 5.146 4.527 0.000 0.000 0.331 167 F C 0.649 176.434 175.800 -0.025 0.000 1.057 167 F CA -1.446 56.533 58.000 -0.034 0.000 0.975 167 F CB 0.212 39.185 39.000 -0.045 0.000 1.246 167 F HN -0.028 nan 8.300 nan 0.000 0.484 168 T N -0.068 114.615 114.554 0.215 0.000 2.815 168 T HA 0.778 5.128 4.350 0.000 0.000 0.289 168 T C -0.750 173.989 174.700 0.065 0.000 1.000 168 T CA -0.475 61.694 62.100 0.116 0.000 0.958 168 T CB 0.469 69.373 68.868 0.060 0.000 0.944 168 T HN 0.608 nan 8.240 nan 0.000 0.442 169 I N 2.501 123.110 120.570 0.065 0.000 2.441 169 I HA 0.533 4.703 4.170 0.000 0.000 0.295 169 I C -0.217 175.950 176.117 0.083 0.000 0.994 169 I CA -0.986 60.331 61.300 0.029 0.000 1.144 169 I CB 1.853 39.829 38.000 -0.041 0.000 1.314 169 I HN 0.534 nan 8.210 nan 0.000 0.445 170 E N 5.462 125.703 120.200 0.069 0.000 2.266 170 E HA 0.476 4.826 4.350 0.000 0.000 0.268 170 E C -1.188 175.467 176.600 0.091 0.000 0.879 170 E CA -0.624 55.828 56.400 0.086 0.000 0.762 170 E CB 2.765 32.514 29.700 0.081 0.000 1.199 170 E HN 0.685 nan 8.360 nan 0.000 0.422 171 E N 1.874 122.129 120.200 0.092 0.000 2.416 171 E HA 0.721 5.071 4.350 0.000 0.000 0.273 171 E C -0.814 175.825 176.600 0.065 0.000 0.935 171 E CA -0.902 55.547 56.400 0.083 0.000 0.784 171 E CB 1.812 31.572 29.700 0.099 0.000 1.301 171 E HN 0.180 nan 8.360 nan 0.000 0.454 172 L N 1.241 122.499 121.223 0.058 0.000 2.381 172 L HA 0.545 4.885 4.340 0.000 0.000 0.268 172 L C -2.276 174.619 176.870 0.041 0.000 0.997 172 L CA -2.197 52.674 54.840 0.052 0.000 0.818 172 L CB 2.304 44.398 42.059 0.059 0.000 1.310 172 L HN 0.528 nan 8.230 nan 0.000 0.416 173 P HA 0.000 nan 4.420 nan 0.000 0.216 173 P CA 0.000 63.122 63.100 0.037 0.000 0.800 173 P CB 0.000 31.718 31.700 0.031 0.000 0.726