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_O 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 0.000 174.706 174.700 0.010 0.000 1.109 1 T CA 0.000 62.094 62.100 -0.011 0.000 1.349 1 T CB 0.000 68.822 68.868 -0.077 0.000 0.612 2 T N 1.795 116.353 114.554 0.008 0.000 2.949 2 T HA 0.619 4.969 4.350 0.000 0.000 0.300 2 T C -1.056 173.626 174.700 -0.031 0.000 0.988 2 T CA -0.642 61.461 62.100 0.005 0.000 0.993 2 T CB 0.557 69.459 68.868 0.055 0.000 0.984 2 T HN 0.529 nan 8.240 nan 0.000 0.442 3 I N 3.712 124.247 120.570 -0.060 0.000 2.439 3 I HA 0.591 4.761 4.170 0.000 0.000 0.285 3 I C -0.393 175.680 176.117 -0.073 0.000 1.021 3 I CA -0.977 60.274 61.300 -0.081 0.000 1.091 3 I CB 1.478 39.418 38.000 -0.101 0.000 1.242 3 I HN 0.362 nan 8.210 nan 0.000 0.439 4 V N 5.399 125.265 119.914 -0.081 0.000 2.876 4 V HA 0.730 4.850 4.120 0.000 0.000 0.312 4 V C -0.797 175.253 176.094 -0.073 0.000 1.085 4 V CA -0.216 62.039 62.300 -0.075 0.000 0.945 4 V CB 2.443 34.218 31.823 -0.081 0.000 1.017 4 V HN 0.817 nan 8.190 nan 0.000 0.428 5 S N 4.245 119.911 115.700 -0.056 0.000 2.672 5 S HA 0.778 5.248 4.470 0.000 0.000 0.291 5 S C -1.246 173.334 174.600 -0.034 0.000 1.145 5 S CA -0.446 57.729 58.200 -0.042 0.000 1.013 5 S CB 1.319 64.504 63.200 -0.024 0.000 1.017 5 S HN 0.797 nan 8.310 nan 0.000 0.487 6 V N 4.788 124.682 119.914 -0.034 0.000 2.769 6 V HA 0.702 4.822 4.120 0.000 0.000 0.312 6 V C 0.026 176.115 176.094 -0.007 0.000 1.058 6 V CA -1.019 61.267 62.300 -0.024 0.000 0.952 6 V CB 1.923 33.727 31.823 -0.032 0.000 1.019 6 V HN 0.848 nan 8.190 nan 0.000 0.445 7 R N 3.000 123.498 120.500 -0.002 0.000 2.507 7 R HA 0.576 4.916 4.340 0.000 0.000 0.298 7 R C -1.201 175.103 176.300 0.007 0.000 1.087 7 R CA -0.582 55.522 56.100 0.007 0.000 0.917 7 R CB 0.963 31.267 30.300 0.008 0.000 1.173 7 R HN 0.724 nan 8.270 nan 0.000 0.472 8 R N 3.463 123.969 120.500 0.011 0.000 2.522 8 R HA 0.263 4.603 4.340 0.000 0.000 0.283 8 R C -0.907 175.401 176.300 0.013 0.000 1.074 8 R CA -0.827 55.279 56.100 0.010 0.000 0.925 8 R CB 1.745 32.050 30.300 0.008 0.000 1.205 8 R HN 0.853 nan 8.270 nan 0.000 0.436 9 N N 1.249 119.956 118.700 0.011 0.000 2.726 9 N HA -0.173 4.567 4.740 0.000 0.000 0.253 9 N C 0.567 176.085 175.510 0.013 0.000 1.059 9 N CA 1.296 54.353 53.050 0.011 0.000 0.701 9 N CB -0.995 37.499 38.487 0.011 0.000 0.899 9 N HN 1.107 nan 8.380 nan 0.000 0.548 10 G N -0.728 108.081 108.800 0.014 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 -0.139 174.773 174.900 0.020 0.000 1.011 10 G CA 0.642 45.751 45.100 0.016 0.000 0.762 10 G HN 0.526 nan 8.290 nan 0.000 0.511 11 Q N -0.807 119.007 119.800 0.022 0.000 2.337 11 Q HA 0.652 4.992 4.340 0.000 0.000 0.266 11 Q C -0.471 175.547 176.000 0.030 0.000 1.023 11 Q CA -0.629 55.191 55.803 0.029 0.000 0.829 11 Q CB 2.534 31.292 28.738 0.032 0.000 1.306 11 Q HN 0.260 nan 8.270 nan 0.000 0.449 12 V N 2.951 122.887 119.914 0.037 0.000 2.419 12 V HA 0.404 4.524 4.120 0.000 0.000 0.287 12 V C -0.309 175.811 176.094 0.044 0.000 1.017 12 V CA -0.638 61.684 62.300 0.036 0.000 0.844 12 V CB 1.843 33.690 31.823 0.039 0.000 1.011 12 V HN 0.482 nan 8.190 nan 0.000 0.429 13 V N 5.006 124.940 119.914 0.033 0.000 2.769 13 V HA 0.675 4.795 4.120 0.000 0.000 0.312 13 V C -0.358 175.736 176.094 0.000 0.000 1.058 13 V CA -0.749 61.569 62.300 0.031 0.000 0.952 13 V CB 2.345 34.181 31.823 0.022 0.000 1.019 13 V HN 0.502 nan 8.190 nan 0.000 0.445 14 V N 2.390 122.301 119.914 -0.005 0.000 2.555 14 V HA 0.677 4.798 4.120 0.000 0.000 0.283 14 V C 0.338 176.402 176.094 -0.050 0.000 1.020 14 V CA -0.065 62.221 62.300 -0.024 0.000 0.883 14 V CB 1.526 33.354 31.823 0.009 0.000 1.030 14 V HN 1.059 nan 8.190 nan 0.000 0.448 15 G N 2.335 111.077 108.800 -0.098 0.000 2.509 15 G HA2 0.885 4.845 3.960 0.000 0.000 0.328 15 G HA3 0.885 4.845 3.960 0.000 0.000 0.328 15 G C -0.232 174.605 174.900 -0.106 0.000 1.194 15 G CA -0.451 44.575 45.100 -0.124 0.000 0.967 15 G HN 1.153 nan 8.290 nan 0.000 0.488 16 G N -0.156 108.603 108.800 -0.068 0.000 2.655 16 G HA2 0.485 4.445 3.960 0.000 0.000 0.296 16 G HA3 0.485 4.445 3.960 0.000 0.000 0.296 16 G C -0.718 174.232 174.900 0.083 0.000 1.485 16 G CA -0.321 44.756 45.100 -0.039 0.000 0.869 16 G HN 0.780 nan 8.290 nan 0.000 0.540 17 D N -0.279 120.198 120.400 0.129 0.000 2.325 17 D HA 0.468 5.108 4.640 0.000 0.000 0.262 17 D C 0.763 177.080 176.300 0.028 0.000 1.263 17 D CA 0.178 54.279 54.000 0.167 0.000 1.020 17 D CB 1.313 42.194 40.800 0.135 0.000 1.117 17 D HN 0.946 nan 8.370 nan 0.000 0.545 18 G N -0.670 108.122 108.800 -0.014 0.000 4.885 18 G HA2 0.115 4.075 3.960 0.000 0.000 0.263 18 G HA3 0.115 4.075 3.960 0.000 0.000 0.263 18 G C -0.486 174.396 174.900 -0.031 0.000 1.168 18 G CA -0.404 44.675 45.100 -0.034 0.000 0.906 18 G HN 0.429 nan 8.290 nan 0.000 0.575 19 Q N 1.246 121.034 119.800 -0.019 0.000 2.368 19 Q HA 0.464 4.804 4.340 0.000 0.000 0.263 19 Q C -0.962 175.038 176.000 -0.001 0.000 1.009 19 Q CA -0.404 55.400 55.803 0.001 0.000 0.818 19 Q CB 1.995 30.752 28.738 0.031 0.000 1.239 19 Q HN 0.070 nan 8.270 nan 0.000 0.464 20 V N 3.477 123.388 119.914 -0.005 0.000 2.368 20 V HA 0.252 4.373 4.120 0.000 0.000 0.266 20 V C -0.153 175.940 176.094 -0.001 0.000 1.045 20 V CA -0.312 61.977 62.300 -0.018 0.000 0.899 20 V CB 1.105 32.919 31.823 -0.014 0.000 1.006 20 V HN 0.699 nan 8.190 nan 0.000 0.470 21 S N 5.844 121.532 115.700 -0.020 0.000 2.508 21 S HA 0.717 5.187 4.470 0.000 0.000 0.284 21 S C -0.528 174.047 174.600 -0.042 0.000 1.192 21 S CA -0.487 57.714 58.200 0.002 0.000 1.070 21 S CB 1.596 64.802 63.200 0.010 0.000 1.004 21 S HN 0.588 nan 8.310 nan 0.000 0.493 22 L N 3.179 124.404 121.223 0.004 0.000 2.372 22 L HA 0.709 5.049 4.340 0.000 0.000 0.273 22 L C 0.504 177.388 176.870 0.024 0.000 0.989 22 L CA 0.798 55.635 54.840 -0.006 0.000 0.841 22 L CB 0.139 42.202 42.059 0.005 0.000 1.225 22 L HN 0.920 nan 8.230 nan 0.000 0.414 23 G N 4.531 113.337 108.800 0.010 0.000 2.556 23 G HA2 -0.344 3.616 3.960 0.000 0.000 0.283 23 G HA3 -0.344 3.616 3.960 0.000 0.000 0.283 23 G C 0.467 175.453 174.900 0.142 0.000 1.177 23 G CA 0.402 45.532 45.100 0.052 0.000 0.978 23 G HN 0.709 nan 8.290 nan 0.000 0.554 24 N N 1.962 120.749 118.700 0.145 0.000 2.238 24 N HA 0.222 4.962 4.740 0.000 0.000 0.222 24 N C 0.666 176.251 175.510 0.125 0.000 1.133 24 N CA 1.078 54.242 53.050 0.189 0.000 0.854 24 N CB 0.596 39.148 38.487 0.108 0.000 1.041 24 N HN 0.977 nan 8.380 nan 0.000 0.510 25 T N -2.551 112.067 114.554 0.106 0.000 2.940 25 T HA 0.553 4.904 4.350 0.000 0.000 0.288 25 T C 0.053 174.799 174.700 0.077 0.000 1.033 25 T CA -0.652 61.489 62.100 0.069 0.000 1.033 25 T CB 2.263 71.157 68.868 0.043 0.000 1.079 25 T HN -0.265 nan 8.240 nan 0.000 0.496 26 V N 3.433 123.380 119.914 0.054 0.000 2.347 26 V HA 0.311 4.431 4.120 0.000 0.000 0.280 26 V C 1.056 177.168 176.094 0.029 0.000 1.021 26 V CA -0.653 61.675 62.300 0.048 0.000 0.847 26 V CB 1.043 32.888 31.823 0.036 0.000 0.990 26 V HN 1.071 nan 8.190 nan 0.000 0.444 27 M N 3.966 123.581 119.600 0.025 0.000 2.325 27 M HA 0.260 4.740 4.480 0.000 0.000 0.265 27 M C 0.781 177.091 176.300 0.016 0.000 1.094 27 M CA 1.411 56.722 55.300 0.018 0.000 1.161 27 M CB 0.414 33.024 32.600 0.016 0.000 1.358 27 M HN 0.495 nan 8.290 nan 0.000 0.446 28 K N -0.642 119.766 120.400 0.014 0.000 2.513 28 K HA 0.409 4.730 4.320 0.000 0.000 0.251 28 K C -0.314 176.289 176.600 0.004 0.000 0.939 28 K CA -0.252 56.042 56.287 0.011 0.000 0.793 28 K CB 1.817 34.328 32.500 0.018 0.000 1.241 28 K HN 0.140 nan 8.250 nan 0.000 0.431 29 G N 2.156 110.954 108.800 -0.003 0.000 3.519 29 G HA2 0.004 3.964 3.960 0.000 0.000 0.269 29 G HA3 0.004 3.964 3.960 0.000 0.000 0.269 29 G C 0.231 175.115 174.900 -0.027 0.000 1.028 29 G CA -0.131 44.959 45.100 -0.016 0.000 0.809 29 G HN 0.735 nan 8.290 nan 0.000 0.521 30 N N 0.236 118.928 118.700 -0.014 0.000 2.332 30 N HA 0.306 5.046 4.740 0.000 0.000 0.190 30 N C 1.127 176.635 175.510 -0.003 0.000 1.117 30 N CA 0.406 53.448 53.050 -0.013 0.000 0.883 30 N CB -0.046 38.440 38.487 -0.002 0.000 1.089 30 N HN 0.164 nan 8.380 nan 0.000 0.480 31 A N 1.298 124.121 122.820 0.004 0.000 2.608 31 A HA -0.167 4.153 4.320 0.000 0.000 0.247 31 A C 0.102 177.681 177.584 -0.008 0.000 0.972 31 A CA 0.330 52.374 52.037 0.012 0.000 0.838 31 A CB -0.232 18.767 19.000 -0.002 0.000 0.856 31 A HN 0.403 nan 8.150 nan 0.000 0.478 32 R N 2.580 123.091 120.500 0.018 0.000 2.210 32 R HA 0.179 4.519 4.340 0.000 0.000 0.338 32 R C 0.532 176.760 176.300 -0.119 0.000 1.062 32 R CA -0.251 55.844 56.100 -0.009 0.000 0.902 32 R CB 0.830 31.161 30.300 0.052 0.000 1.050 32 R HN 0.748 nan 8.270 nan 0.000 0.461 33 K N 1.249 121.491 120.400 -0.262 0.000 2.352 33 K HA 0.114 4.434 4.320 0.000 0.000 0.194 33 K C 0.176 176.319 176.600 -0.762 0.000 1.038 33 K CA 0.397 56.284 56.287 -0.666 0.000 1.023 33 K CB 0.837 33.035 32.500 -0.504 0.000 0.840 33 K HN 0.218 nan 8.250 nan 0.000 0.519 34 V N 3.541 123.267 119.914 -0.312 0.000 2.357 34 V HA 0.274 4.394 4.120 0.000 0.000 0.284 34 V C -0.094 176.002 176.094 0.003 0.000 1.018 34 V CA -0.805 61.406 62.300 -0.149 0.000 0.841 34 V CB 1.341 33.124 31.823 -0.067 0.000 0.991 34 V HN 0.123 nan 8.190 nan 0.000 0.437 35 R N 3.575 124.142 120.500 0.112 0.000 2.856 35 R HA 0.671 5.011 4.340 0.000 0.000 0.258 35 R C -0.484 175.999 176.300 0.305 0.000 1.066 35 R CA -0.956 55.281 56.100 0.228 0.000 1.045 35 R CB 1.957 32.428 30.300 0.286 0.000 1.178 35 R HN 0.560 nan 8.270 nan 0.000 0.499 36 R N 0.649 121.328 120.500 0.297 0.000 2.532 36 R HA 0.570 4.910 4.340 0.000 0.000 0.295 36 R C -0.399 176.073 176.300 0.286 0.000 0.968 36 R CA -0.581 55.675 56.100 0.259 0.000 0.916 36 R CB 1.266 31.672 30.300 0.178 0.000 1.124 36 R HN 0.317 nan 8.270 nan 0.000 0.463 37 L N 2.213 123.591 121.223 0.258 0.000 2.354 37 L HA 0.359 4.699 4.340 0.000 0.000 0.264 37 L C -0.678 176.330 176.870 0.229 0.000 1.008 37 L CA -1.008 53.955 54.840 0.206 0.000 0.819 37 L CB 1.521 43.698 42.059 0.196 0.000 1.339 37 L HN 0.717 nan 8.230 nan 0.000 0.420 38 Y N 4.622 124.921 120.300 -0.001 0.000 3.018 38 Y HA -0.327 4.223 4.550 0.000 0.000 0.181 38 Y C 0.757 176.662 175.900 0.008 0.000 1.542 38 Y CA 0.808 58.898 58.100 -0.017 0.000 0.975 38 Y CB -1.163 37.280 38.460 -0.028 0.000 1.379 38 Y HN 0.887 nan 8.280 nan 0.000 0.423 39 N N -0.408 118.277 118.700 -0.025 0.000 2.713 39 N HA -0.231 4.509 4.740 0.000 0.000 0.251 39 N C 0.984 176.534 175.510 0.067 0.000 1.117 39 N CA 2.129 55.170 53.050 -0.015 0.000 0.770 39 N CB -1.374 37.057 38.487 -0.094 0.000 1.137 39 N HN 1.723 nan 8.380 nan 0.000 0.566 40 G N -2.276 106.595 108.800 0.118 0.000 2.148 40 G HA2 -0.240 3.720 3.960 0.000 0.000 0.203 40 G HA3 -0.240 3.720 3.960 0.000 0.000 0.203 40 G C 0.885 175.870 174.900 0.141 0.000 0.993 40 G CA 1.347 46.520 45.100 0.122 0.000 0.661 40 G HN 0.874 nan 8.290 nan 0.000 0.518 41 K N -0.696 119.819 120.400 0.192 0.000 2.228 41 K HA 0.676 4.996 4.320 0.000 0.000 0.202 41 K C 1.557 178.238 176.600 0.134 0.000 1.051 41 K CA 2.074 58.464 56.287 0.173 0.000 0.960 41 K CB -0.122 32.522 32.500 0.240 0.000 0.743 41 K HN 2.028 nan 8.250 nan 0.000 0.458 42 V N -2.356 117.656 119.914 0.164 0.000 2.876 42 V HA 0.730 4.850 4.120 0.000 0.000 0.312 42 V C -0.629 175.590 176.094 0.209 0.000 1.085 42 V CA -1.398 61.005 62.300 0.172 0.000 0.945 42 V CB 1.746 33.683 31.823 0.191 0.000 1.017 42 V HN 0.186 nan 8.190 nan 0.000 0.428 43 L N 3.652 124.990 121.223 0.192 0.000 2.309 43 L HA 0.926 5.266 4.340 0.000 0.000 0.282 43 L C 0.288 177.295 176.870 0.229 0.000 1.036 43 L CA -0.515 54.440 54.840 0.191 0.000 0.806 43 L CB 1.726 43.861 42.059 0.127 0.000 1.220 43 L HN 1.022 nan 8.230 nan 0.000 0.429 44 A N 1.996 124.983 122.820 0.278 0.000 2.381 44 A HA 0.779 5.099 4.320 0.000 0.000 0.299 44 A C -0.362 177.353 177.584 0.218 0.000 1.049 44 A CA -0.370 51.858 52.037 0.318 0.000 0.715 44 A CB 1.589 20.960 19.000 0.618 0.000 1.222 44 A HN 0.742 nan 8.150 nan 0.000 0.428 45 G N 1.412 110.280 108.800 0.113 0.000 2.530 45 G HA2 0.702 4.662 3.960 0.000 0.000 0.316 45 G HA3 0.702 4.662 3.960 0.000 0.000 0.316 45 G C -0.684 174.213 174.900 -0.006 0.000 1.298 45 G CA -0.542 44.514 45.100 -0.074 0.000 0.948 45 G HN 0.906 nan 8.290 nan 0.000 0.486 46 F N 0.522 120.407 119.950 -0.109 0.000 2.575 46 F HA 0.924 5.451 4.527 0.000 0.000 0.330 46 F C 0.041 175.766 175.800 -0.125 0.000 1.056 46 F CA -2.170 55.762 58.000 -0.114 0.000 0.964 46 F CB 2.046 40.961 39.000 -0.142 0.000 1.258 46 F HN 0.710 nan 8.300 nan 0.000 0.484 47 A N 0.223 123.087 122.820 0.072 0.000 2.566 47 A HA 0.707 5.027 4.320 0.000 0.000 0.297 47 A C -0.123 177.454 177.584 -0.012 0.000 1.059 47 A CA -0.289 51.736 52.037 -0.021 0.000 0.691 47 A CB 1.055 20.021 19.000 -0.056 0.000 1.282 47 A HN 2.247 nan 8.150 nan 0.000 0.401 48 G N 0.529 109.301 108.800 -0.046 0.000 2.244 48 G HA2 0.555 4.515 3.960 0.000 0.000 0.163 48 G HA3 0.555 4.515 3.960 0.000 0.000 0.163 48 G C 1.129 175.988 174.900 -0.067 0.000 1.064 48 G CA 0.685 45.751 45.100 -0.058 0.000 0.757 48 G HN 2.927 nan 8.290 nan 0.000 0.484 49 G N 0.230 108.978 108.800 -0.088 0.000 2.883 49 G HA2 0.265 4.225 3.960 0.000 0.000 0.219 49 G HA3 0.265 4.225 3.960 0.000 0.000 0.219 49 G C 1.642 176.487 174.900 -0.091 0.000 0.908 49 G CA 1.043 46.089 45.100 -0.090 0.000 0.978 49 G HN 2.427 nan 8.290 nan 0.000 0.365 50 T N 0.992 115.466 114.554 -0.133 0.000 1.696 50 T HA -0.234 4.116 4.350 0.000 0.000 0.110 50 T C 2.714 177.339 174.700 -0.124 0.000 1.926 50 T CA 3.484 65.460 62.100 -0.205 0.000 0.857 50 T CB -1.165 67.652 68.868 -0.085 0.000 0.808 50 T HN 2.492 nan 8.240 nan 0.000 0.389 51 A N 2.522 125.357 122.820 0.024 0.000 2.018 51 A HA -0.401 3.919 4.320 0.000 0.000 0.250 51 A C 1.988 179.630 177.584 0.097 0.000 2.130 51 A CA 3.542 55.639 52.037 0.100 0.000 0.912 51 A CB -1.856 17.185 19.000 0.068 0.000 0.799 51 A HN 0.919 nan 8.150 nan 0.000 0.504 52 D N -0.525 119.907 120.400 0.053 0.000 2.116 52 D HA 0.002 4.642 4.640 0.000 0.000 0.193 52 D C 2.210 178.542 176.300 0.052 0.000 0.998 52 D CA 2.018 56.055 54.000 0.062 0.000 0.836 52 D CB -0.387 40.434 40.800 0.034 0.000 0.951 52 D HN 0.604 nan 8.370 nan 0.000 0.449 53 A N -0.297 122.514 122.820 -0.016 0.000 1.948 53 A HA -0.215 4.105 4.320 0.000 0.000 0.220 53 A C 2.056 179.559 177.584 -0.135 0.000 1.177 53 A CA 1.249 53.248 52.037 -0.062 0.000 0.636 53 A CB -0.966 17.983 19.000 -0.086 0.000 0.815 53 A HN 0.284 nan 8.150 nan 0.000 0.449 54 F N -0.244 119.620 119.950 -0.144 0.000 2.118 54 F HA -0.123 4.404 4.527 0.000 0.000 0.293 54 F C 3.080 178.877 175.800 -0.004 0.000 1.102 54 F CA 1.264 59.156 58.000 -0.179 0.000 1.247 54 F CB -0.284 38.655 39.000 -0.103 0.000 1.017 54 F HN 0.373 nan 8.300 nan 0.000 0.475 55 T N -0.390 114.311 114.554 0.244 0.000 2.897 55 T HA -0.234 4.116 4.350 0.000 0.000 0.271 55 T C 1.734 176.546 174.700 0.186 0.000 1.084 55 T CA 1.269 63.471 62.100 0.170 0.000 1.123 55 T CB -0.576 68.373 68.868 0.136 0.000 0.865 55 T HN 0.230 nan 8.240 nan 0.000 0.496 56 L N -0.624 120.724 121.223 0.208 0.000 2.179 56 L HA 0.239 4.579 4.340 0.000 0.000 0.208 56 L C 2.050 179.083 176.870 0.272 0.000 1.096 56 L CA 1.261 56.249 54.840 0.246 0.000 0.779 56 L CB -0.778 41.398 42.059 0.196 0.000 0.922 56 L HN 0.313 nan 8.230 nan 0.000 0.443 57 F N 1.148 121.131 119.950 0.055 0.000 2.075 57 F HA -0.131 4.396 4.527 0.000 0.000 0.297 57 F C 2.510 178.380 175.800 0.116 0.000 1.113 57 F CA 2.266 60.301 58.000 0.058 0.000 1.218 57 F CB -1.011 37.925 39.000 -0.107 0.000 0.984 57 F HN 0.225 nan 8.300 nan 0.000 0.472 58 E N 0.747 120.966 120.200 0.032 0.000 2.038 58 E HA -0.226 4.124 4.350 0.000 0.000 0.195 58 E C 1.937 178.498 176.600 -0.066 0.000 1.000 58 E CA 1.839 58.172 56.400 -0.112 0.000 0.803 58 E CB -1.387 28.293 29.700 -0.033 0.000 0.750 58 E HN 0.395 nan 8.360 nan 0.000 0.448 59 L N -0.882 120.358 121.223 0.029 0.000 2.187 59 L HA -0.015 4.325 4.340 0.000 0.000 0.213 59 L C 2.302 179.214 176.870 0.069 0.000 1.100 59 L CA 1.604 56.461 54.840 0.029 0.000 0.765 59 L CB -0.585 41.503 42.059 0.048 0.000 0.904 59 L HN 0.535 nan 8.230 nan 0.000 0.437 60 F N -0.503 119.414 119.950 -0.054 0.000 2.615 60 F HA -0.023 4.504 4.527 0.000 0.000 0.297 60 F C 2.304 178.045 175.800 -0.099 0.000 1.124 60 F CA 0.784 58.756 58.000 -0.047 0.000 1.451 60 F CB 0.024 39.035 39.000 0.017 0.000 1.103 60 F HN 0.198 nan 8.300 nan 0.000 0.569 61 E N 0.461 120.553 120.200 -0.179 0.000 2.042 61 E HA -0.133 4.217 4.350 0.000 0.000 0.189 61 E C 2.496 178.983 176.600 -0.188 0.000 0.974 61 E CA 1.050 57.296 56.400 -0.257 0.000 0.806 61 E CB -0.094 29.421 29.700 -0.308 0.000 0.769 61 E HN 0.267 nan 8.360 nan 0.000 0.451 62 R N 0.995 121.413 120.500 -0.138 0.000 2.355 62 R HA -0.117 4.223 4.340 0.000 0.000 0.219 62 R C 1.792 178.038 176.300 -0.089 0.000 1.107 62 R CA 1.761 57.804 56.100 -0.095 0.000 1.021 62 R CB -0.712 29.543 30.300 -0.075 0.000 0.852 62 R HN -0.035 nan 8.270 nan 0.000 0.475 63 K N -0.933 119.371 120.400 -0.160 0.000 2.354 63 K HA 0.397 4.717 4.320 0.000 0.000 0.194 63 K C 1.726 178.179 176.600 -0.246 0.000 1.045 63 K CA 0.186 56.352 56.287 -0.203 0.000 1.026 63 K CB 0.362 32.701 32.500 -0.269 0.000 0.866 63 K HN 0.363 nan 8.250 nan 0.000 0.530 64 L N 0.288 121.336 121.223 -0.292 0.000 2.168 64 L HA 0.056 4.396 4.340 0.000 0.000 0.203 64 L C 1.378 178.271 176.870 0.038 0.000 1.078 64 L CA 1.086 55.778 54.840 -0.248 0.000 0.780 64 L CB -0.079 41.779 42.059 -0.334 0.000 0.939 64 L HN 0.202 nan 8.230 nan 0.000 0.451 65 E N 0.036 120.283 120.200 0.078 0.000 2.422 65 E HA 0.399 4.749 4.350 0.000 0.000 0.267 65 E C 0.540 177.170 176.600 0.050 0.000 1.466 65 E CA 0.778 57.244 56.400 0.111 0.000 1.767 65 E CB -0.399 29.296 29.700 -0.009 0.000 1.471 65 E HN 0.396 nan 8.360 nan 0.000 0.446 66 M N -0.825 118.826 119.600 0.085 0.000 3.311 66 M HA 0.377 4.857 4.480 0.000 0.000 0.513 66 M C 0.361 176.710 176.300 0.082 0.000 1.481 66 M CA 0.443 55.792 55.300 0.082 0.000 0.844 66 M CB -0.560 32.112 32.600 0.120 0.000 1.927 66 M HN 0.425 nan 8.290 nan 0.000 0.660 67 H N -0.340 118.665 119.070 -0.108 0.000 3.234 67 H HA 0.481 5.037 4.556 0.000 0.000 0.253 67 H C 0.464 175.577 175.328 -0.358 0.000 1.171 67 H CA 0.489 56.435 56.048 -0.169 0.000 0.990 67 H CB 0.459 30.147 29.762 -0.123 0.000 2.344 67 H HN 0.700 nan 8.280 nan 0.000 0.713 68 Q N -0.157 119.536 119.800 -0.179 0.000 2.494 68 Q HA -0.224 4.116 4.340 0.000 0.000 0.266 68 Q C 1.090 176.757 176.000 -0.555 0.000 1.053 68 Q CA 0.844 56.490 55.803 -0.262 0.000 1.029 68 Q CB -1.837 26.622 28.738 -0.465 0.000 1.423 68 Q HN 0.764 nan 8.270 nan 0.000 0.516 69 G N -0.222 108.155 108.800 -0.705 0.000 2.160 69 G HA2 -0.349 3.611 3.960 0.000 0.000 0.251 69 G HA3 -0.349 3.611 3.960 0.000 0.000 0.251 69 G C -0.251 174.433 174.900 -0.359 0.000 1.008 69 G CA 0.489 44.988 45.100 -1.002 0.000 0.724 69 G HN 0.749 nan 8.290 nan 0.000 0.514 70 H N -0.119 118.815 119.070 -0.228 0.000 3.205 70 H HA 0.310 4.866 4.556 0.000 0.000 0.262 70 H C 1.785 177.058 175.328 -0.091 0.000 1.333 70 H CA -0.594 55.388 56.048 -0.110 0.000 1.499 70 H CB 0.751 30.495 29.762 -0.030 0.000 1.609 70 H HN 0.211 nan 8.280 nan 0.000 0.498 71 L N 3.136 124.389 121.223 0.049 0.000 1.987 71 L HA -0.320 4.020 4.340 0.000 0.000 0.230 71 L C 2.094 179.053 176.870 0.148 0.000 1.089 71 L CA 1.640 56.547 54.840 0.112 0.000 0.802 71 L CB -0.640 41.502 42.059 0.139 0.000 0.905 71 L HN 0.507 nan 8.230 nan 0.000 0.441 72 L N -0.173 121.111 121.223 0.101 0.000 2.021 72 L HA -0.275 4.065 4.340 0.000 0.000 0.215 72 L C 2.814 179.731 176.870 0.078 0.000 1.074 72 L CA 2.969 57.859 54.840 0.083 0.000 0.760 72 L CB -1.432 40.650 42.059 0.039 0.000 0.889 72 L HN 0.457 nan 8.230 nan 0.000 0.433 73 K N -1.572 118.870 120.400 0.070 0.000 2.057 73 K HA -0.089 4.231 4.320 0.000 0.000 0.206 73 K C 2.160 178.731 176.600 -0.047 0.000 1.050 73 K CA 1.672 57.995 56.287 0.060 0.000 0.935 73 K CB -1.378 31.217 32.500 0.159 0.000 0.715 73 K HN 0.548 nan 8.250 nan 0.000 0.439 74 S N 0.631 116.274 115.700 -0.097 0.000 2.382 74 S HA -0.022 4.449 4.470 0.000 0.000 0.228 74 S C 2.539 177.140 174.600 0.002 0.000 1.027 74 S CA 1.081 59.122 58.200 -0.266 0.000 0.991 74 S CB -0.439 62.514 63.200 -0.412 0.000 0.823 74 S HN 0.794 nan 8.310 nan 0.000 0.469 75 A N 1.555 124.521 122.820 0.245 0.000 1.851 75 A HA -0.088 4.232 4.320 0.000 0.000 0.216 75 A C 2.374 180.059 177.584 0.167 0.000 1.195 75 A CA 1.908 54.146 52.037 0.335 0.000 0.622 75 A CB -1.138 18.006 19.000 0.240 0.000 0.831 75 A HN 0.348 nan 8.150 nan 0.000 0.444 76 V N 0.255 120.227 119.914 0.098 0.000 2.407 76 V HA -0.198 3.922 4.120 0.000 0.000 0.248 76 V C 3.035 179.156 176.094 0.044 0.000 1.055 76 V CA 2.620 64.962 62.300 0.071 0.000 1.049 76 V CB -1.665 30.190 31.823 0.053 0.000 0.662 76 V HN 0.793 nan 8.190 nan 0.000 0.455 77 E N 0.244 120.434 120.200 -0.017 0.000 2.110 77 E HA -0.243 4.107 4.350 0.000 0.000 0.193 77 E C 2.080 178.656 176.600 -0.039 0.000 0.988 77 E CA 1.713 58.075 56.400 -0.063 0.000 0.804 77 E CB -0.539 29.009 29.700 -0.252 0.000 0.745 77 E HN 0.479 nan 8.360 nan 0.000 0.458 78 L N 0.344 121.571 121.223 0.007 0.000 2.044 78 L HA 0.291 4.631 4.340 0.000 0.000 0.205 78 L C 2.779 179.715 176.870 0.110 0.000 1.075 78 L CA 2.196 57.057 54.840 0.034 0.000 0.747 78 L CB -0.884 41.286 42.059 0.185 0.000 0.903 78 L HN 0.317 nan 8.230 nan 0.000 0.435 79 A N 0.041 122.991 122.820 0.217 0.000 1.883 79 A HA -0.241 4.080 4.320 0.000 0.000 0.217 79 A C 2.529 180.255 177.584 0.236 0.000 1.186 79 A CA 2.804 55.028 52.037 0.310 0.000 0.624 79 A CB -1.162 17.952 19.000 0.190 0.000 0.822 79 A HN 0.460 nan 8.150 nan 0.000 0.444 80 K N -0.373 120.096 120.400 0.115 0.000 2.360 80 K HA -0.164 4.156 4.320 0.000 0.000 0.201 80 K C 1.353 177.970 176.600 0.028 0.000 1.046 80 K CA 1.845 58.175 56.287 0.072 0.000 0.940 80 K CB -0.891 31.633 32.500 0.040 0.000 0.748 80 K HN 0.525 nan 8.250 nan 0.000 0.465 81 D N -1.647 118.721 120.400 -0.053 0.000 2.363 81 D HA -0.010 4.630 4.640 0.000 0.000 0.226 81 D C 1.028 177.164 176.300 -0.273 0.000 1.020 81 D CA 0.102 53.978 54.000 -0.207 0.000 0.892 81 D CB 0.067 40.647 40.800 -0.367 0.000 0.900 81 D HN 0.672 nan 8.370 nan 0.000 0.531 82 W N 0.000 121.308 121.300 0.013 0.000 2.866 82 W HA 0.169 4.829 4.660 0.000 0.000 0.258 82 W C 1.145 177.669 176.519 0.009 0.000 1.183 82 W CA -0.160 57.191 57.345 0.011 0.000 1.451 82 W CB 0.052 29.518 29.460 0.011 0.000 0.959 82 W HN -0.090 nan 8.180 nan 0.000 0.622 83 R N 0.914 121.551 120.500 0.229 0.000 2.404 83 R HA 0.042 4.382 4.340 0.000 0.000 0.236 83 R C 0.938 177.289 176.300 0.084 0.000 1.044 83 R CA 0.542 56.724 56.100 0.136 0.000 1.133 83 R CB -0.385 29.981 30.300 0.109 0.000 1.142 83 R HN -0.047 nan 8.270 nan 0.000 0.512 84 T N -3.443 111.154 114.554 0.072 0.000 2.893 84 T HA 0.175 4.525 4.350 0.000 0.000 0.281 84 T C 0.646 175.370 174.700 0.040 0.000 1.027 84 T CA -0.737 61.388 62.100 0.040 0.000 0.953 84 T CB 0.956 69.833 68.868 0.016 0.000 1.434 84 T HN -0.147 nan 8.240 nan 0.000 0.597 85 D N -0.112 120.304 120.400 0.026 0.000 2.091 85 D HA 0.030 4.670 4.640 0.000 0.000 0.199 85 D C 1.119 177.435 176.300 0.026 0.000 0.980 85 D CA 0.960 54.975 54.000 0.024 0.000 0.831 85 D CB -0.073 40.736 40.800 0.016 0.000 0.987 85 D HN 0.457 nan 8.370 nan 0.000 0.460 86 R N 1.017 121.526 120.500 0.017 0.000 2.287 86 R HA 0.517 4.857 4.340 0.000 0.000 0.327 86 R C -0.526 175.783 176.300 0.015 0.000 1.109 86 R CA -0.445 55.663 56.100 0.013 0.000 1.013 86 R CB 0.249 30.549 30.300 -0.000 0.000 1.126 86 R HN 0.054 nan 8.270 nan 0.000 0.503 87 A N 3.730 126.578 122.820 0.046 0.000 2.455 87 A HA 0.037 4.357 4.320 0.000 0.000 0.244 87 A C 0.125 177.729 177.584 0.032 0.000 1.099 87 A CA -0.201 51.888 52.037 0.086 0.000 0.786 87 A CB 0.312 19.403 19.000 0.151 0.000 1.051 87 A HN 0.828 nan 8.150 nan 0.000 0.508 88 L N 1.362 122.592 121.223 0.012 0.000 2.843 88 L HA 0.319 4.659 4.340 0.000 0.000 0.234 88 L C 0.790 177.767 176.870 0.179 0.000 1.264 88 L CA -0.184 54.575 54.840 -0.136 0.000 1.052 88 L CB -0.900 40.730 42.059 -0.715 0.000 1.372 88 L HN 1.099 nan 8.230 nan 0.000 0.466 89 R N 1.257 121.868 120.500 0.186 0.000 3.840 89 R HA -0.291 4.049 4.340 0.000 0.000 0.475 89 R C -0.618 175.883 176.300 0.336 0.000 0.241 89 R CA 2.015 58.242 56.100 0.211 0.000 1.492 89 R CB -0.489 29.916 30.300 0.176 0.000 1.021 89 R HN 0.368 nan 8.270 nan 0.000 0.556 90 K N -0.191 120.355 120.400 0.243 0.000 2.589 90 K HA 0.555 4.875 4.320 0.000 0.000 0.253 90 K C -1.544 175.089 176.600 0.055 0.000 0.974 90 K CA -0.362 55.989 56.287 0.106 0.000 0.835 90 K CB 1.278 33.788 32.500 0.017 0.000 1.272 90 K HN 0.317 nan 8.250 nan 0.000 0.444 91 L N 2.383 123.593 121.223 -0.022 0.000 2.295 91 L HA 0.430 4.770 4.340 0.000 0.000 0.285 91 L C 0.550 177.375 176.870 -0.074 0.000 1.035 91 L CA -0.750 54.087 54.840 -0.006 0.000 0.806 91 L CB 1.944 44.044 42.059 0.067 0.000 1.214 91 L HN 0.740 nan 8.230 nan 0.000 0.426 92 E N 3.978 124.154 120.200 -0.039 0.000 2.110 92 E HA 0.538 4.888 4.350 0.000 0.000 0.300 92 E C -0.376 176.192 176.600 -0.052 0.000 1.278 92 E CA -0.103 56.265 56.400 -0.054 0.000 1.365 92 E CB 0.375 30.051 29.700 -0.040 0.000 1.283 92 E HN 0.602 nan 8.360 nan 0.000 0.490 93 A N 1.569 124.350 122.820 -0.064 0.000 2.522 93 A HA 0.704 5.024 4.320 0.000 0.000 0.291 93 A C -1.086 176.466 177.584 -0.054 0.000 1.039 93 A CA -0.905 51.106 52.037 -0.044 0.000 0.643 93 A CB 1.107 20.101 19.000 -0.010 0.000 1.310 93 A HN 0.306 nan 8.150 nan 0.000 0.436 94 M N -0.304 119.280 119.600 -0.026 0.000 2.520 94 M HA 0.864 5.344 4.480 0.000 0.000 0.283 94 M C -2.160 174.146 176.300 0.010 0.000 1.237 94 M CA -0.732 54.547 55.300 -0.034 0.000 0.885 94 M CB 1.682 34.244 32.600 -0.063 0.000 1.727 94 M HN 0.481 nan 8.290 nan 0.000 0.468 95 L N 2.340 123.558 121.223 -0.009 0.000 2.342 95 L HA 0.702 5.042 4.340 0.000 0.000 0.271 95 L C -0.945 175.900 176.870 -0.041 0.000 1.008 95 L CA -0.548 54.299 54.840 0.012 0.000 0.818 95 L CB 2.269 44.320 42.059 -0.014 0.000 1.296 95 L HN 0.716 nan 8.230 nan 0.000 0.427 96 I N 3.290 123.852 120.570 -0.013 0.000 2.382 96 I HA 0.484 4.654 4.170 0.000 0.000 0.286 96 I C -0.703 175.411 176.117 -0.004 0.000 1.002 96 I CA -0.885 60.399 61.300 -0.028 0.000 1.135 96 I CB 1.690 39.676 38.000 -0.023 0.000 1.288 96 I HN 0.317 nan 8.210 nan 0.000 0.448 97 V N 3.310 123.203 119.914 -0.034 0.000 2.680 97 V HA 1.026 5.146 4.120 0.000 0.000 0.309 97 V C -0.374 175.760 176.094 0.067 0.000 1.052 97 V CA -0.451 61.865 62.300 0.027 0.000 0.908 97 V CB 1.612 33.379 31.823 -0.095 0.000 1.001 97 V HN 0.817 nan 8.190 nan 0.000 0.431 98 A N 3.338 126.225 122.820 0.112 0.000 2.555 98 A HA 0.802 5.122 4.320 0.000 0.000 0.297 98 A C -1.193 176.453 177.584 0.102 0.000 1.060 98 A CA -0.217 51.875 52.037 0.091 0.000 0.710 98 A CB 1.721 20.755 19.000 0.058 0.000 1.282 98 A HN 1.264 nan 8.150 nan 0.000 0.399 99 D N 1.167 121.619 120.400 0.086 0.000 2.689 99 D HA 0.631 5.271 4.640 0.000 0.000 0.255 99 D C 1.069 177.402 176.300 0.055 0.000 1.113 99 D CA 0.243 54.288 54.000 0.075 0.000 1.115 99 D CB 0.178 41.016 40.800 0.064 0.000 1.334 99 D HN 0.557 nan 8.370 nan 0.000 0.621 100 E N -0.632 119.597 120.200 0.048 0.000 2.130 100 E HA -0.141 4.209 4.350 0.000 0.000 0.196 100 E C 2.011 178.628 176.600 0.029 0.000 0.998 100 E CA 3.128 59.551 56.400 0.038 0.000 0.806 100 E CB -1.287 28.435 29.700 0.036 0.000 0.738 100 E HN 0.711 nan 8.360 nan 0.000 0.459 101 K N 0.413 120.828 120.400 0.027 0.000 1.992 101 K HA 0.128 4.448 4.320 0.000 0.000 0.210 101 K C 1.468 178.079 176.600 0.019 0.000 1.036 101 K CA 1.214 57.511 56.287 0.017 0.000 0.946 101 K CB -0.006 32.498 32.500 0.007 0.000 0.742 101 K HN 0.437 nan 8.250 nan 0.000 0.442 102 E N -0.517 119.699 120.200 0.026 0.000 2.316 102 E HA 0.524 4.874 4.350 0.000 0.000 0.258 102 E C -1.046 175.577 176.600 0.039 0.000 0.952 102 E CA -0.488 55.929 56.400 0.028 0.000 0.818 102 E CB 1.871 31.588 29.700 0.028 0.000 1.260 102 E HN 0.508 nan 8.360 nan 0.000 0.416 103 S N 0.183 115.901 115.700 0.030 0.000 2.548 103 S HA 0.769 5.239 4.470 0.000 0.000 0.276 103 S C -0.483 174.126 174.600 0.015 0.000 1.129 103 S CA -0.820 57.397 58.200 0.028 0.000 0.931 103 S CB 1.099 64.310 63.200 0.018 0.000 1.068 103 S HN 0.360 nan 8.310 nan 0.000 0.480 104 L N 1.882 123.109 121.223 0.005 0.000 2.301 104 L HA 0.708 5.048 4.340 0.000 0.000 0.249 104 L C -1.218 175.624 176.870 -0.046 0.000 1.069 104 L CA -1.150 53.680 54.840 -0.017 0.000 0.865 104 L CB 2.069 44.120 42.059 -0.013 0.000 1.467 104 L HN 0.831 nan 8.230 nan 0.000 0.419 105 I N 1.432 121.969 120.570 -0.056 0.000 2.534 105 I HA 0.481 4.651 4.170 0.000 0.000 0.286 105 I C -1.588 174.482 176.117 -0.079 0.000 1.094 105 I CA -0.243 61.016 61.300 -0.068 0.000 1.055 105 I CB 1.438 39.407 38.000 -0.053 0.000 1.225 105 I HN 0.422 nan 8.210 nan 0.000 0.435 106 I N 6.681 127.185 120.570 -0.109 0.000 2.406 106 I HA 0.393 4.563 4.170 0.000 0.000 0.290 106 I C 0.229 176.289 176.117 -0.095 0.000 0.999 106 I CA -0.532 60.710 61.300 -0.097 0.000 1.124 106 I CB 2.185 40.101 38.000 -0.140 0.000 1.289 106 I HN 0.543 nan 8.210 nan 0.000 0.441 107 T N 1.002 115.482 114.554 -0.123 0.000 2.902 107 T HA 0.394 4.744 4.350 0.000 0.000 0.283 107 T C 0.974 175.442 174.700 -0.387 0.000 1.009 107 T CA -0.696 61.287 62.100 -0.194 0.000 1.051 107 T CB 1.764 70.516 68.868 -0.192 0.000 0.999 107 T HN 0.756 nan 8.240 nan 0.000 0.474 108 G N 1.250 109.790 108.800 -0.432 0.000 3.186 108 G HA2 0.200 4.160 3.960 0.000 0.000 0.214 108 G HA3 0.200 4.160 3.960 0.000 0.000 0.214 108 G C 0.744 174.850 174.900 -1.323 0.000 1.222 108 G CA -0.101 44.514 45.100 -0.808 0.000 0.921 108 G HN 0.844 nan 8.290 nan 0.000 0.504 109 I N -0.966 118.984 120.570 -1.034 0.000 4.187 109 I HA 0.277 4.447 4.170 0.000 0.000 0.326 109 I C 1.528 177.167 176.117 -0.797 0.000 1.302 109 I CA 0.449 61.252 61.300 -0.829 0.000 1.196 109 I CB 0.654 38.421 38.000 -0.388 0.000 1.095 109 I HN 0.175 nan 8.210 nan 0.000 0.411 110 G N 2.669 111.038 108.800 -0.718 0.000 2.455 110 G HA2 -0.127 3.833 3.960 0.000 0.000 0.169 110 G HA3 -0.127 3.833 3.960 0.000 0.000 0.169 110 G C -0.786 174.122 174.900 0.013 0.000 1.074 110 G CA -0.249 44.817 45.100 -0.056 0.000 0.796 110 G HN 0.404 nan 8.290 nan 0.000 0.489 111 D N -0.862 119.512 120.400 -0.044 0.000 2.753 111 D HA 0.581 5.221 4.640 0.000 0.000 0.224 111 D C -0.613 175.681 176.300 -0.009 0.000 1.213 111 D CA -0.764 53.228 54.000 -0.013 0.000 0.833 111 D CB 2.372 43.147 40.800 -0.042 0.000 1.607 111 D HN 0.303 nan 8.370 nan 0.000 0.463 112 V N 0.550 120.469 119.914 0.009 0.000 2.540 112 V HA 0.486 4.606 4.120 0.000 0.000 0.302 112 V C -0.128 175.963 176.094 -0.005 0.000 1.035 112 V CA -0.754 61.549 62.300 0.005 0.000 0.873 112 V CB 1.746 33.588 31.823 0.032 0.000 0.992 112 V HN 0.524 nan 8.190 nan 0.000 0.428 113 V N 4.361 124.265 119.914 -0.017 0.000 2.604 113 V HA 0.481 4.601 4.120 0.000 0.000 0.305 113 V C -0.323 175.762 176.094 -0.014 0.000 1.043 113 V CA -0.739 61.551 62.300 -0.017 0.000 0.888 113 V CB 1.804 33.611 31.823 -0.027 0.000 0.995 113 V HN 0.910 nan 8.190 nan 0.000 0.429 114 Q N 3.588 123.383 119.800 -0.009 0.000 2.222 114 Q HA 0.448 4.788 4.340 0.000 0.000 0.252 114 Q C -2.304 173.690 176.000 -0.010 0.000 0.926 114 Q CA -1.636 54.163 55.803 -0.006 0.000 0.899 114 Q CB 1.517 30.255 28.738 -0.001 0.000 1.250 114 Q HN 0.513 nan 8.270 nan 0.000 0.441 115 P HA -0.008 nan 4.420 nan 0.000 0.273 115 P C -0.469 176.825 177.300 -0.011 0.000 1.258 115 P CA 0.116 63.209 63.100 -0.013 0.000 0.802 115 P CB 0.324 32.018 31.700 -0.010 0.000 1.040 116 E N -0.641 119.552 120.200 -0.012 0.000 2.267 116 E HA 0.466 4.816 4.350 0.000 0.000 0.258 116 E C 1.597 178.193 176.600 -0.008 0.000 1.074 116 E CA 0.118 56.511 56.400 -0.010 0.000 0.915 116 E CB -1.107 28.586 29.700 -0.012 0.000 1.186 116 E HN 0.472 nan 8.360 nan 0.000 0.439 117 E N 0.266 120.462 120.200 -0.006 0.000 2.164 117 E HA -0.359 3.991 4.350 0.000 0.000 0.206 117 E C 1.532 178.129 176.600 -0.005 0.000 1.032 117 E CA 2.619 59.016 56.400 -0.005 0.000 0.832 117 E CB -1.262 28.435 29.700 -0.004 0.000 0.742 117 E HN 0.844 nan 8.360 nan 0.000 0.460 118 D N -1.252 119.144 120.400 -0.006 0.000 2.348 118 D HA -0.084 4.556 4.640 0.000 0.000 0.216 118 D C 0.560 176.856 176.300 -0.007 0.000 0.970 118 D CA 0.732 54.728 54.000 -0.007 0.000 0.889 118 D CB 0.152 40.947 40.800 -0.008 0.000 0.912 118 D HN 0.284 nan 8.370 nan 0.000 0.524 119 Q N -0.556 119.239 119.800 -0.007 0.000 2.470 119 Q HA -0.149 4.191 4.340 0.000 0.000 0.294 119 Q C -0.757 175.236 176.000 -0.011 0.000 1.356 119 Q CA 0.642 56.441 55.803 -0.007 0.000 0.805 119 Q CB -1.906 26.830 28.738 -0.002 0.000 1.157 119 Q HN 0.606 nan 8.270 nan 0.000 0.431 120 I N 0.666 121.226 120.570 -0.015 0.000 2.465 120 I HA 0.520 4.690 4.170 0.000 0.000 0.291 120 I C 0.221 176.322 176.117 -0.026 0.000 1.014 120 I CA -0.759 60.528 61.300 -0.022 0.000 1.093 120 I CB 1.712 39.698 38.000 -0.023 0.000 1.267 120 I HN 0.008 nan 8.210 nan 0.000 0.431 121 L N 5.368 126.572 121.223 -0.031 0.000 2.408 121 L HA 0.864 5.204 4.340 0.000 0.000 0.268 121 L C -0.584 176.259 176.870 -0.046 0.000 0.986 121 L CA -0.588 54.230 54.840 -0.036 0.000 0.820 121 L CB 2.148 44.188 42.059 -0.031 0.000 1.303 121 L HN 0.718 nan 8.230 nan 0.000 0.411 122 A N 3.757 126.545 122.820 -0.052 0.000 2.539 122 A HA 0.965 5.285 4.320 0.000 0.000 0.296 122 A C -1.106 176.437 177.584 -0.068 0.000 1.073 122 A CA -0.469 51.531 52.037 -0.062 0.000 0.700 122 A CB 2.245 21.205 19.000 -0.067 0.000 1.296 122 A HN 0.724 nan 8.150 nan 0.000 0.405 123 I N -2.104 118.423 120.570 -0.070 0.000 3.181 123 I HA 0.942 5.112 4.170 0.000 0.000 0.311 123 I C 0.186 176.260 176.117 -0.072 0.000 1.287 123 I CA -0.373 60.884 61.300 -0.072 0.000 0.958 123 I CB 1.982 39.945 38.000 -0.061 0.000 1.294 123 I HN 2.175 nan 8.210 nan 0.000 0.467 124 G N 1.904 110.661 108.800 -0.071 0.000 2.699 124 G HA2 -0.078 3.882 3.960 0.000 0.000 0.686 124 G HA3 -0.078 3.882 3.960 0.000 0.000 0.686 124 G C 0.341 175.206 174.900 -0.058 0.000 1.301 124 G CA 0.027 45.090 45.100 -0.061 0.000 0.816 124 G HN 1.731 nan 8.290 nan 0.000 0.595 125 S N -0.498 115.191 115.700 -0.019 0.000 2.372 125 S HA -0.085 4.385 4.470 0.000 0.000 0.227 125 S C 2.525 177.114 174.600 -0.019 0.000 1.044 125 S CA 2.357 60.572 58.200 0.024 0.000 1.050 125 S CB -0.664 62.633 63.200 0.162 0.000 0.901 125 S HN 2.306 nan 8.310 nan 0.000 0.447 126 G N 0.921 109.743 108.800 0.037 0.000 2.848 126 G HA2 0.356 4.316 3.960 0.000 0.000 0.208 126 G HA3 0.356 4.316 3.960 0.000 0.000 0.208 126 G C 1.170 175.996 174.900 -0.124 0.000 1.152 126 G CA 0.384 45.522 45.100 0.062 0.000 0.789 126 G HN 0.695 nan 8.290 nan 0.000 0.531 127 G N 2.115 110.817 108.800 -0.163 0.000 2.875 127 G HA2 -0.404 3.556 3.960 0.000 0.000 0.220 127 G HA3 -0.404 3.556 3.960 0.000 0.000 0.220 127 G C 1.636 176.410 174.900 -0.209 0.000 1.293 127 G CA 1.106 46.107 45.100 -0.165 0.000 0.789 127 G HN 0.456 nan 8.290 nan 0.000 0.677 128 N N 0.092 118.604 118.700 -0.314 0.000 2.334 128 N HA -0.136 4.604 4.740 0.000 0.000 0.187 128 N C 1.960 177.354 175.510 -0.194 0.000 1.016 128 N CA 1.495 54.387 53.050 -0.263 0.000 0.879 128 N CB -0.369 37.950 38.487 -0.280 0.000 0.965 128 N HN 0.675 nan 8.380 nan 0.000 0.438 129 Y N 1.198 121.494 120.300 -0.008 0.000 2.163 129 Y HA -0.096 4.454 4.550 0.000 0.000 0.288 129 Y C 2.680 178.571 175.900 -0.015 0.000 1.136 129 Y CA 0.720 58.815 58.100 -0.008 0.000 1.147 129 Y CB -0.197 38.262 38.460 -0.002 0.000 0.987 129 Y HN 0.053 nan 8.280 nan 0.000 0.509 130 A N 0.239 123.109 122.820 0.083 0.000 1.873 130 A HA -0.189 4.131 4.320 0.000 0.000 0.215 130 A C 2.107 179.688 177.584 -0.005 0.000 1.186 130 A CA 1.547 53.599 52.037 0.025 0.000 0.616 130 A CB -1.015 17.979 19.000 -0.009 0.000 0.823 130 A HN 0.461 nan 8.150 nan 0.000 0.442 131 L N -0.046 121.162 121.223 -0.026 0.000 2.187 131 L HA -0.098 4.243 4.340 0.000 0.000 0.213 131 L C 2.233 179.096 176.870 -0.012 0.000 1.100 131 L CA 2.538 57.359 54.840 -0.031 0.000 0.765 131 L CB -0.547 41.482 42.059 -0.050 0.000 0.904 131 L HN 0.250 nan 8.230 nan 0.000 0.437 132 S N -0.364 115.342 115.700 0.010 0.000 2.395 132 S HA 0.056 4.526 4.470 0.000 0.000 0.225 132 S C 2.053 176.665 174.600 0.020 0.000 1.027 132 S CA 0.840 59.054 58.200 0.024 0.000 0.965 132 S CB -0.367 62.869 63.200 0.060 0.000 0.812 132 S HN 0.675 nan 8.310 nan 0.000 0.482 133 A N 1.677 124.511 122.820 0.024 0.000 1.929 133 A HA 0.277 4.597 4.320 0.000 0.000 0.216 133 A C 2.302 179.882 177.584 -0.006 0.000 1.176 133 A CA 1.433 53.476 52.037 0.010 0.000 0.628 133 A CB -1.045 17.962 19.000 0.012 0.000 0.816 133 A HN 0.467 nan 8.150 nan 0.000 0.444 134 A N 0.376 123.188 122.820 -0.014 0.000 1.841 134 A HA -0.218 4.102 4.320 0.000 0.000 0.216 134 A C 2.221 179.795 177.584 -0.016 0.000 1.199 134 A CA 1.728 53.751 52.037 -0.024 0.000 0.621 134 A CB -0.648 18.333 19.000 -0.032 0.000 0.835 134 A HN 0.531 nan 8.150 nan 0.000 0.445 135 R N -0.547 119.945 120.500 -0.013 0.000 2.117 135 R HA -0.172 4.168 4.340 0.000 0.000 0.243 135 R C 2.458 178.754 176.300 -0.006 0.000 1.143 135 R CA 1.287 57.381 56.100 -0.009 0.000 0.968 135 R CB -0.619 29.676 30.300 -0.008 0.000 0.863 135 R HN 0.556 nan 8.270 nan 0.000 0.444 136 A N 1.234 124.052 122.820 -0.004 0.000 1.873 136 A HA -0.189 4.131 4.320 0.000 0.000 0.218 136 A C 2.033 179.614 177.584 -0.004 0.000 1.193 136 A CA 1.328 53.364 52.037 -0.002 0.000 0.629 136 A CB -0.445 18.556 19.000 0.001 0.000 0.826 136 A HN 0.085 nan 8.150 nan 0.000 0.447 137 L N -0.577 120.642 121.223 -0.007 0.000 1.973 137 L HA -0.108 4.233 4.340 0.000 0.000 0.208 137 L C 2.670 179.535 176.870 -0.007 0.000 1.073 137 L CA 1.567 56.401 54.840 -0.008 0.000 0.746 137 L CB -1.213 40.837 42.059 -0.014 0.000 0.891 137 L HN 0.194 nan 8.230 nan 0.000 0.433 138 V N -0.105 119.804 119.914 -0.009 0.000 2.313 138 V HA -0.351 3.769 4.120 0.000 0.000 0.253 138 V C 2.316 178.407 176.094 -0.004 0.000 1.070 138 V CA 2.079 64.375 62.300 -0.007 0.000 1.057 138 V CB -0.613 31.204 31.823 -0.009 0.000 0.653 138 V HN 0.532 nan 8.190 nan 0.000 0.450 139 E N -0.617 119.580 120.200 -0.004 0.000 2.435 139 E HA -0.023 4.327 4.350 0.000 0.000 0.195 139 E C 1.159 177.758 176.600 -0.002 0.000 1.029 139 E CA 0.479 56.878 56.400 -0.003 0.000 0.865 139 E CB 0.017 29.715 29.700 -0.003 0.000 0.833 139 E HN 0.608 nan 8.360 nan 0.000 0.510 140 N N -0.215 118.484 118.700 -0.002 0.000 2.143 140 N HA 0.042 4.782 4.740 0.000 0.000 0.229 140 N C -0.387 175.123 175.510 -0.001 0.000 1.294 140 N CA 0.198 53.247 53.050 -0.001 0.000 0.883 140 N CB 1.779 40.265 38.487 -0.001 0.000 1.148 140 N HN -0.062 nan 8.380 nan 0.000 0.511 141 T N -0.622 113.931 114.554 -0.001 0.000 2.838 141 T HA 0.286 4.636 4.350 0.000 0.000 0.292 141 T C -0.272 174.429 174.700 0.001 0.000 1.113 141 T CA -0.206 61.894 62.100 0.000 0.000 1.008 141 T CB 1.769 70.637 68.868 -0.001 0.000 1.259 141 T HN -0.221 nan 8.240 nan 0.000 0.520 142 E N 0.855 121.056 120.200 0.003 0.000 2.476 142 E HA 0.265 4.615 4.350 0.000 0.000 0.199 142 E C 0.509 177.113 176.600 0.007 0.000 1.021 142 E CA -0.065 56.337 56.400 0.004 0.000 0.907 142 E CB -0.079 29.624 29.700 0.005 0.000 0.974 142 E HN 0.573 nan 8.360 nan 0.000 0.489 143 L N 2.544 123.771 121.223 0.007 0.000 2.640 143 L HA -0.111 4.229 4.340 0.000 0.000 0.300 143 L C 1.082 177.961 176.870 0.014 0.000 1.259 143 L CA 0.239 55.085 54.840 0.010 0.000 0.879 143 L CB -0.300 41.762 42.059 0.005 0.000 1.125 143 L HN 0.030 nan 8.230 nan 0.000 0.507 144 S N 1.811 117.527 115.700 0.026 0.000 2.600 144 S HA 0.301 4.771 4.470 0.000 0.000 0.265 144 S C 1.121 175.743 174.600 0.038 0.000 1.325 144 S CA -0.312 57.910 58.200 0.036 0.000 1.002 144 S CB 1.505 64.737 63.200 0.053 0.000 0.921 144 S HN 0.700 nan 8.310 nan 0.000 0.554 145 A N 0.600 123.443 122.820 0.039 0.000 2.024 145 A HA -0.157 4.163 4.320 0.000 0.000 0.220 145 A C 2.136 179.735 177.584 0.025 0.000 1.164 145 A CA 1.697 53.748 52.037 0.022 0.000 0.643 145 A CB -1.281 17.733 19.000 0.024 0.000 0.806 145 A HN 1.041 nan 8.150 nan 0.000 0.451 146 H N -0.163 118.892 119.070 -0.025 0.000 2.307 146 H HA -0.059 4.497 4.556 0.000 0.000 0.303 146 H C 1.919 177.219 175.328 -0.048 0.000 1.073 146 H CA 1.792 57.819 56.048 -0.034 0.000 1.338 146 H CB -0.095 29.655 29.762 -0.021 0.000 1.389 146 H HN 0.634 nan 8.280 nan 0.000 0.503 147 E N 0.510 120.766 120.200 0.094 0.000 2.070 147 E HA -0.184 4.166 4.350 0.000 0.000 0.197 147 E C 2.539 179.097 176.600 -0.071 0.000 1.004 147 E CA 1.528 57.943 56.400 0.024 0.000 0.805 147 E CB -0.018 29.712 29.700 0.050 0.000 0.744 147 E HN 0.487 nan 8.360 nan 0.000 0.451 148 I N 0.582 121.118 120.570 -0.058 0.000 2.127 148 I HA -0.292 3.878 4.170 0.000 0.000 0.241 148 I C 2.463 178.500 176.117 -0.133 0.000 1.075 148 I CA 0.976 62.232 61.300 -0.074 0.000 1.334 148 I CB -0.456 37.515 38.000 -0.048 0.000 1.040 148 I HN 0.026 nan 8.210 nan 0.000 0.405 149 V N 0.667 120.477 119.914 -0.173 0.000 2.282 149 V HA -0.313 3.807 4.120 0.000 0.000 0.249 149 V C 2.619 178.507 176.094 -0.343 0.000 1.057 149 V CA 1.954 64.113 62.300 -0.235 0.000 1.032 149 V CB -0.646 31.026 31.823 -0.253 0.000 0.645 149 V HN 0.449 nan 8.190 nan 0.000 0.447 150 E N 0.483 120.441 120.200 -0.404 0.000 2.023 150 E HA -0.265 4.085 4.350 0.000 0.000 0.196 150 E C 2.518 178.922 176.600 -0.327 0.000 1.003 150 E CA 2.351 58.478 56.400 -0.455 0.000 0.809 150 E CB -0.268 29.234 29.700 -0.329 0.000 0.755 150 E HN 0.643 nan 8.360 nan 0.000 0.449 151 K N 0.718 121.011 120.400 -0.178 0.000 2.009 151 K HA -0.120 4.200 4.320 0.000 0.000 0.210 151 K C 2.407 178.952 176.600 -0.091 0.000 1.049 151 K CA 1.936 58.167 56.287 -0.094 0.000 0.929 151 K CB -1.246 31.222 32.500 -0.054 0.000 0.714 151 K HN 0.142 nan 8.250 nan 0.000 0.440 152 S N 0.733 116.370 115.700 -0.106 0.000 2.383 152 S HA -0.057 4.413 4.470 0.000 0.000 0.229 152 S C 2.012 176.567 174.600 -0.076 0.000 1.030 152 S CA 1.316 59.472 58.200 -0.073 0.000 1.002 152 S CB -0.310 62.845 63.200 -0.074 0.000 0.829 152 S HN 0.430 nan 8.310 nan 0.000 0.467 153 L N 0.750 121.860 121.223 -0.189 0.000 2.046 153 L HA -0.122 4.218 4.340 0.000 0.000 0.208 153 L C 2.762 179.675 176.870 0.072 0.000 1.077 153 L CA 1.367 56.104 54.840 -0.173 0.000 0.747 153 L CB -0.406 41.282 42.059 -0.617 0.000 0.896 153 L HN 0.296 nan 8.230 nan 0.000 0.432 154 R N 0.239 120.789 120.500 0.084 0.000 2.075 154 R HA -0.185 4.155 4.340 0.000 0.000 0.232 154 R C 2.235 178.606 176.300 0.119 0.000 1.126 154 R CA 1.382 57.627 56.100 0.242 0.000 0.963 154 R CB -0.161 30.264 30.300 0.209 0.000 0.858 154 R HN 0.126 nan 8.270 nan 0.000 0.435 155 I N 1.151 121.757 120.570 0.060 0.000 2.248 155 I HA -0.239 3.931 4.170 0.000 0.000 0.248 155 I C 2.241 178.389 176.117 0.051 0.000 1.107 155 I CA 1.688 63.011 61.300 0.038 0.000 1.373 155 I CB -0.483 37.533 38.000 0.026 0.000 1.055 155 I HN 0.298 nan 8.210 nan 0.000 0.418 156 A N -0.368 122.510 122.820 0.096 0.000 2.072 156 A HA 0.147 4.467 4.320 0.000 0.000 0.216 156 A C 2.410 180.071 177.584 0.130 0.000 1.156 156 A CA 1.111 53.240 52.037 0.154 0.000 0.701 156 A CB -1.101 18.008 19.000 0.181 0.000 0.816 156 A HN 0.419 nan 8.150 nan 0.000 0.458 157 G N -0.442 108.431 108.800 0.122 0.000 2.511 157 G HA2 -0.064 3.896 3.960 0.000 0.000 0.217 157 G HA3 -0.064 3.896 3.960 0.000 0.000 0.217 157 G C 0.687 175.601 174.900 0.024 0.000 1.133 157 G CA 0.890 46.045 45.100 0.091 0.000 0.792 157 G HN 0.415 nan 8.290 nan 0.000 0.539 158 D N -0.205 120.199 120.400 0.006 0.000 2.340 158 D HA 0.183 4.823 4.640 0.000 0.000 0.220 158 D C 1.829 178.074 176.300 -0.091 0.000 1.039 158 D CA 0.180 54.158 54.000 -0.037 0.000 0.866 158 D CB 0.541 41.325 40.800 -0.026 0.000 0.913 158 D HN 0.408 nan 8.370 nan 0.000 0.523 159 I N -1.137 119.357 120.570 -0.126 0.000 4.398 159 I HA 0.065 4.235 4.170 0.000 0.000 0.310 159 I C 0.586 176.577 176.117 -0.210 0.000 1.232 159 I CA -0.047 61.098 61.300 -0.260 0.000 1.312 159 I CB 0.938 38.617 38.000 -0.535 0.000 1.347 159 I HN -0.064 nan 8.210 nan 0.000 0.454 160 C N 2.727 121.994 119.300 -0.055 0.000 2.452 160 C HA 0.285 4.745 4.460 0.000 0.000 0.379 160 C C 1.971 176.932 174.990 -0.047 0.000 1.275 160 C CA -0.455 58.596 59.018 0.056 0.000 2.056 160 C CB 0.727 28.609 27.740 0.237 0.000 2.506 160 C HN 0.352 nan 8.230 nan 0.000 0.560 161 V N 3.146 122.946 119.914 -0.190 0.000 3.623 161 V HA 0.322 4.442 4.120 0.000 0.000 0.271 161 V C 0.488 176.352 176.094 -0.384 0.000 1.248 161 V CA 0.954 63.050 62.300 -0.341 0.000 1.156 161 V CB -0.924 30.594 31.823 -0.509 0.000 0.870 161 V HN 0.774 nan 8.190 nan 0.000 0.453 162 F N 0.558 120.520 119.950 0.021 0.000 2.735 162 F HA 0.530 5.057 4.527 0.000 0.000 0.304 162 F C 0.626 176.432 175.800 0.009 0.000 1.119 162 F CA -0.444 57.562 58.000 0.010 0.000 1.280 162 F CB 0.420 39.427 39.000 0.011 0.000 0.994 162 F HN 0.052 nan 8.300 nan 0.000 0.520 163 T N 0.901 115.546 114.554 0.151 0.000 2.921 163 T HA 0.342 4.692 4.350 0.000 0.000 0.297 163 T C -0.397 174.332 174.700 0.049 0.000 1.013 163 T CA -0.876 61.287 62.100 0.106 0.000 0.990 163 T CB 1.981 70.927 68.868 0.130 0.000 1.023 163 T HN 0.241 nan 8.240 nan 0.000 0.447 164 N N -0.344 118.364 118.700 0.014 0.000 2.592 164 N HA 0.469 5.209 4.740 0.000 0.000 0.292 164 N C 0.540 175.953 175.510 -0.162 0.000 1.260 164 N CA -0.969 52.043 53.050 -0.063 0.000 0.910 164 N CB 1.209 39.643 38.487 -0.087 0.000 1.257 164 N HN 0.477 nan 8.380 nan 0.000 0.569 165 T N -3.752 110.624 114.554 -0.297 0.000 3.163 165 T HA 0.078 4.428 4.350 0.000 0.000 0.252 165 T C 0.218 174.255 174.700 -1.105 0.000 1.056 165 T CA -0.336 61.382 62.100 -0.637 0.000 0.947 165 T CB -0.678 68.005 68.868 -0.309 0.000 1.016 165 T HN 0.482 nan 8.240 nan 0.000 0.554 166 N N 1.842 120.116 118.700 -0.709 0.000 2.949 166 N HA 0.275 5.015 4.740 0.000 0.000 0.243 166 N C -1.231 174.046 175.510 -0.389 0.000 1.113 166 N CA -0.536 52.213 53.050 -0.502 0.000 0.980 166 N CB 0.008 38.358 38.487 -0.229 0.000 1.256 166 N HN 0.348 nan 8.380 nan 0.000 0.508 167 F N -0.450 119.488 119.950 -0.020 0.000 2.541 167 F HA 0.612 5.139 4.527 0.000 0.000 0.331 167 F C 0.640 176.426 175.800 -0.023 0.000 1.057 167 F CA -1.446 56.535 58.000 -0.032 0.000 0.975 167 F CB 0.253 39.227 39.000 -0.043 0.000 1.246 167 F HN -0.028 nan 8.300 nan 0.000 0.484 168 T N -0.007 114.675 114.554 0.214 0.000 2.833 168 T HA 0.759 5.109 4.350 0.000 0.000 0.297 168 T C -0.722 174.018 174.700 0.067 0.000 1.015 168 T CA -0.468 61.702 62.100 0.116 0.000 0.963 168 T CB 0.332 69.236 68.868 0.060 0.000 0.955 168 T HN 0.606 nan 8.240 nan 0.000 0.449 169 I N 2.541 123.152 120.570 0.067 0.000 2.460 169 I HA 0.541 4.711 4.170 0.000 0.000 0.298 169 I C -0.144 176.022 176.117 0.082 0.000 0.989 169 I CA -0.979 60.339 61.300 0.028 0.000 1.173 169 I CB 1.738 39.712 38.000 -0.044 0.000 1.338 169 I HN 0.534 nan 8.210 nan 0.000 0.456 170 E N 5.317 125.558 120.200 0.068 0.000 2.266 170 E HA 0.473 4.823 4.350 0.000 0.000 0.268 170 E C -1.211 175.445 176.600 0.093 0.000 0.879 170 E CA -0.627 55.825 56.400 0.087 0.000 0.762 170 E CB 2.786 32.535 29.700 0.081 0.000 1.199 170 E HN 0.683 nan 8.360 nan 0.000 0.422 171 E N 1.828 122.086 120.200 0.096 0.000 2.416 171 E HA 0.730 5.080 4.350 0.000 0.000 0.273 171 E C -0.807 175.835 176.600 0.069 0.000 0.935 171 E CA -0.912 55.541 56.400 0.087 0.000 0.784 171 E CB 1.830 31.595 29.700 0.107 0.000 1.301 171 E HN 0.178 nan 8.360 nan 0.000 0.454 172 L N 1.122 122.382 121.223 0.061 0.000 2.401 172 L HA 0.540 4.880 4.340 0.000 0.000 0.266 172 L C -2.292 174.604 176.870 0.043 0.000 0.991 172 L CA -2.223 52.650 54.840 0.055 0.000 0.818 172 L CB 2.358 44.454 42.059 0.061 0.000 1.321 172 L HN 0.531 nan 8.230 nan 0.000 0.413 173 P HA 0.000 nan 4.420 nan 0.000 0.216 173 P CA 0.000 63.123 63.100 0.039 0.000 0.800 173 P CB 0.000 31.719 31.700 0.032 0.000 0.726