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 1g3k_1_A 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 0.000 174.731 174.700 0.051 0.000 1.109 1 T CA 0.000 62.137 62.100 0.062 0.000 1.349 1 T CB 0.000 68.865 68.868 -0.004 0.000 0.612 2 T N 3.065 117.640 114.554 0.035 0.000 3.011 2 T HA 0.622 4.973 4.350 0.001 0.000 0.303 2 T C -1.060 173.627 174.700 -0.021 0.000 0.997 2 T CA -0.643 61.464 62.100 0.012 0.000 1.007 2 T CB 0.694 69.583 68.868 0.035 0.000 1.017 2 T HN 0.393 nan 8.240 nan 0.000 0.443 3 I N 3.350 123.898 120.570 -0.037 0.000 2.465 3 I HA 0.679 4.850 4.170 0.001 0.000 0.291 3 I C -0.407 175.682 176.117 -0.047 0.000 1.014 3 I CA -1.088 60.186 61.300 -0.044 0.000 1.093 3 I CB 1.545 39.529 38.000 -0.027 0.000 1.267 3 I HN 0.379 nan 8.210 nan 0.000 0.431 4 V N 4.989 124.864 119.914 -0.064 0.000 2.925 4 V HA 0.737 4.857 4.120 0.001 0.000 0.311 4 V C -0.870 175.189 176.094 -0.059 0.000 1.104 4 V CA -0.196 62.066 62.300 -0.064 0.000 0.954 4 V CB 2.446 34.218 31.823 -0.085 0.000 1.022 4 V HN 0.863 nan 8.190 nan 0.000 0.427 5 S N 4.100 119.775 115.700 -0.043 0.000 2.538 5 S HA 0.868 5.338 4.470 0.001 0.000 0.288 5 S C -1.536 173.046 174.600 -0.030 0.000 1.108 5 S CA -0.439 57.741 58.200 -0.033 0.000 0.971 5 S CB 1.680 64.872 63.200 -0.014 0.000 1.041 5 S HN 0.827 nan 8.310 nan 0.000 0.483 6 V N 4.945 124.842 119.914 -0.029 0.000 2.709 6 V HA 0.624 4.744 4.120 0.001 0.000 0.308 6 V C -0.245 175.845 176.094 -0.008 0.000 1.062 6 V CA -0.860 61.428 62.300 -0.020 0.000 0.901 6 V CB 1.964 33.771 31.823 -0.026 0.000 1.003 6 V HN 0.877 nan 8.190 nan 0.000 0.425 7 R N 3.941 124.439 120.500 -0.003 0.000 2.393 7 R HA 0.788 5.128 4.340 0.001 0.000 0.315 7 R C -0.757 175.546 176.300 0.005 0.000 0.952 7 R CA -0.663 55.439 56.100 0.004 0.000 0.842 7 R CB 1.354 31.655 30.300 0.003 0.000 1.163 7 R HN 0.823 nan 8.270 nan 0.000 0.450 8 R N 3.393 123.899 120.500 0.010 0.000 2.566 8 R HA 0.173 4.513 4.340 0.001 0.000 0.271 8 R C -0.945 175.363 176.300 0.012 0.000 1.071 8 R CA -0.537 55.569 56.100 0.010 0.000 0.915 8 R CB 1.016 31.322 30.300 0.011 0.000 1.228 8 R HN 0.852 nan 8.270 nan 0.000 0.449 9 N N 2.209 120.915 118.700 0.010 0.000 2.727 9 N HA -0.209 4.532 4.740 0.001 0.000 0.249 9 N C 0.518 176.034 175.510 0.010 0.000 1.048 9 N CA 1.825 54.881 53.050 0.010 0.000 0.714 9 N CB -1.130 37.363 38.487 0.010 0.000 0.959 9 N HN 1.075 nan 8.380 nan 0.000 0.544 10 G N -1.571 107.235 108.800 0.010 0.000 2.179 10 G HA2 -0.326 3.634 3.960 0.001 0.000 0.260 10 G HA3 -0.326 3.634 3.960 0.001 0.000 0.260 10 G C -0.190 174.719 174.900 0.013 0.000 0.977 10 G CA 0.630 45.736 45.100 0.010 0.000 0.641 10 G HN 0.556 nan 8.290 nan 0.000 0.533 11 Q N -0.611 119.199 119.800 0.017 0.000 2.345 11 Q HA 0.704 5.044 4.340 0.001 0.000 0.268 11 Q C -0.958 175.056 176.000 0.023 0.000 1.054 11 Q CA -0.785 55.032 55.803 0.024 0.000 0.835 11 Q CB 3.223 31.980 28.738 0.032 0.000 1.339 11 Q HN 0.440 nan 8.270 nan 0.000 0.447 12 V N 2.254 122.183 119.914 0.025 0.000 2.656 12 V HA 0.639 4.760 4.120 0.001 0.000 0.307 12 V C -1.336 174.772 176.094 0.025 0.000 1.051 12 V CA -0.518 61.794 62.300 0.020 0.000 0.893 12 V CB 2.023 33.856 31.823 0.016 0.000 0.999 12 V HN 0.577 nan 8.190 nan 0.000 0.426 13 V N 6.207 126.128 119.914 0.012 0.000 2.789 13 V HA 0.644 4.764 4.120 0.001 0.000 0.311 13 V C -0.740 175.342 176.094 -0.021 0.000 1.073 13 V CA -0.582 61.719 62.300 0.001 0.000 0.921 13 V CB 2.237 34.050 31.823 -0.017 0.000 1.009 13 V HN 0.699 nan 8.190 nan 0.000 0.426 14 V N 2.602 122.505 119.914 -0.019 0.000 2.531 14 V HA 0.935 5.056 4.120 0.001 0.000 0.301 14 V C 0.355 176.425 176.094 -0.040 0.000 1.034 14 V CA -0.169 62.118 62.300 -0.022 0.000 0.865 14 V CB 1.789 33.616 31.823 0.008 0.000 0.995 14 V HN 1.050 nan 8.190 nan 0.000 0.424 15 G N 1.974 110.732 108.800 -0.069 0.000 2.612 15 G HA2 0.808 4.768 3.960 0.001 0.000 0.298 15 G HA3 0.808 4.768 3.960 0.001 0.000 0.298 15 G C -0.640 174.215 174.900 -0.075 0.000 1.336 15 G CA -0.255 44.794 45.100 -0.085 0.000 0.953 15 G HN 1.092 nan 8.290 nan 0.000 0.482 16 G N 0.034 108.820 108.800 -0.024 0.000 2.672 16 G HA2 0.639 4.600 3.960 0.001 0.000 0.292 16 G HA3 0.639 4.600 3.960 0.001 0.000 0.292 16 G C -0.859 174.114 174.900 0.122 0.000 1.375 16 G CA -0.506 44.592 45.100 -0.003 0.000 0.890 16 G HN 0.757 nan 8.290 nan 0.000 0.476 17 D N -1.225 119.261 120.400 0.145 0.000 2.478 17 D HA 0.468 5.108 4.640 0.001 0.000 0.274 17 D C 0.802 177.170 176.300 0.114 0.000 1.234 17 D CA 0.023 54.183 54.000 0.267 0.000 1.069 17 D CB 1.540 42.484 40.800 0.239 0.000 1.113 17 D HN 0.685 nan 8.370 nan 0.000 0.571 18 G N -1.294 107.551 108.800 0.075 0.000 3.839 18 G HA2 0.035 3.996 3.960 0.001 0.000 0.286 18 G HA3 0.035 3.996 3.960 0.001 0.000 0.286 18 G C 0.162 175.078 174.900 0.027 0.000 1.005 18 G CA -0.288 44.831 45.100 0.031 0.000 0.824 18 G HN 0.467 nan 8.290 nan 0.000 0.489 19 Q N 1.102 120.928 119.800 0.043 0.000 2.279 19 Q HA 0.508 4.848 4.340 0.001 0.000 0.256 19 Q C -1.089 174.945 176.000 0.057 0.000 0.937 19 Q CA -0.231 55.605 55.803 0.055 0.000 0.933 19 Q CB 1.601 30.388 28.738 0.081 0.000 1.189 19 Q HN -0.004 nan 8.270 nan 0.000 0.417 20 V N 3.613 123.560 119.914 0.056 0.000 2.357 20 V HA 0.396 4.517 4.120 0.001 0.000 0.284 20 V C -0.584 175.551 176.094 0.069 0.000 1.018 20 V CA -0.506 61.826 62.300 0.054 0.000 0.841 20 V CB 1.614 33.466 31.823 0.048 0.000 0.991 20 V HN 0.787 nan 8.190 nan 0.000 0.437 21 S N 4.992 120.737 115.700 0.075 0.000 2.568 21 S HA 0.812 5.282 4.470 0.001 0.000 0.302 21 S C -0.865 173.763 174.600 0.048 0.000 1.082 21 S CA -0.584 57.677 58.200 0.101 0.000 1.009 21 S CB 2.040 65.374 63.200 0.223 0.000 1.069 21 S HN 0.556 nan 8.310 nan 0.000 0.500 22 L N 2.290 123.549 121.223 0.060 0.000 2.415 22 L HA 0.674 5.015 4.340 0.001 0.000 0.268 22 L C 0.487 177.390 176.870 0.055 0.000 0.984 22 L CA 0.881 55.742 54.840 0.034 0.000 0.853 22 L CB 0.156 42.234 42.059 0.031 0.000 1.215 22 L HN 0.976 nan 8.230 nan 0.000 0.419 23 G N 4.472 113.295 108.800 0.038 0.000 2.550 23 G HA2 -0.354 3.607 3.960 0.001 0.000 0.277 23 G HA3 -0.354 3.607 3.960 0.001 0.000 0.277 23 G C 0.407 175.420 174.900 0.189 0.000 1.190 23 G CA 0.379 45.524 45.100 0.075 0.000 0.971 23 G HN 0.673 nan 8.290 nan 0.000 0.559 24 N N 2.199 121.004 118.700 0.175 0.000 2.327 24 N HA 0.275 5.016 4.740 0.001 0.000 0.231 24 N C 0.620 176.203 175.510 0.122 0.000 1.130 24 N CA 1.184 54.351 53.050 0.195 0.000 0.845 24 N CB 0.247 38.804 38.487 0.117 0.000 1.073 24 N HN 1.026 nan 8.380 nan 0.000 0.496 25 T N -3.616 111.010 114.554 0.121 0.000 2.901 25 T HA 0.541 4.891 4.350 0.001 0.000 0.293 25 T C -0.271 174.482 174.700 0.089 0.000 1.084 25 T CA -0.737 61.410 62.100 0.079 0.000 1.008 25 T CB 1.938 70.837 68.868 0.051 0.000 1.170 25 T HN -0.255 nan 8.240 nan 0.000 0.509 26 V N 3.013 122.965 119.914 0.063 0.000 2.383 26 V HA 0.283 4.403 4.120 0.001 0.000 0.275 26 V C 1.073 177.194 176.094 0.045 0.000 1.036 26 V CA -0.542 61.795 62.300 0.061 0.000 0.889 26 V CB 0.881 32.731 31.823 0.044 0.000 0.985 26 V HN 0.965 nan 8.190 nan 0.000 0.459 27 M N 2.998 122.626 119.600 0.046 0.000 2.435 27 M HA 0.211 4.692 4.480 0.001 0.000 0.265 27 M C 0.702 177.020 176.300 0.031 0.000 1.104 27 M CA 1.004 56.325 55.300 0.035 0.000 1.140 27 M CB 0.329 32.950 32.600 0.035 0.000 1.372 27 M HN 0.539 nan 8.290 nan 0.000 0.456 28 K N -0.683 119.738 120.400 0.035 0.000 2.569 28 K HA 0.362 4.683 4.320 0.001 0.000 0.259 28 K C -0.262 176.355 176.600 0.028 0.000 0.932 28 K CA -0.295 56.010 56.287 0.029 0.000 0.833 28 K CB 1.740 34.261 32.500 0.035 0.000 1.340 28 K HN 0.003 nan 8.250 nan 0.000 0.429 29 G N 1.653 110.463 108.800 0.017 0.000 3.062 29 G HA2 0.002 3.962 3.960 0.001 0.000 0.228 29 G HA3 0.002 3.962 3.960 0.001 0.000 0.228 29 G C 0.128 175.028 174.900 -0.000 0.000 1.094 29 G CA -0.092 45.013 45.100 0.007 0.000 0.782 29 G HN 0.665 nan 8.290 nan 0.000 0.541 30 N N 0.612 119.318 118.700 0.009 0.000 2.416 30 N HA 0.382 5.123 4.740 0.001 0.000 0.267 30 N C 0.392 175.919 175.510 0.028 0.000 1.294 30 N CA -0.247 52.809 53.050 0.010 0.000 0.891 30 N CB 0.341 38.832 38.487 0.007 0.000 1.238 30 N HN 0.106 nan 8.380 nan 0.000 0.508 31 A N 1.099 123.939 122.820 0.033 0.000 2.483 31 A HA 0.327 4.648 4.320 0.001 0.000 0.238 31 A C 0.270 177.885 177.584 0.051 0.000 1.070 31 A CA -0.260 51.807 52.037 0.050 0.000 0.770 31 A CB 0.305 19.330 19.000 0.041 0.000 1.008 31 A HN 0.386 nan 8.150 nan 0.000 0.497 32 R N 1.677 122.229 120.500 0.087 0.000 2.215 32 R HA 0.245 4.586 4.340 0.001 0.000 0.337 32 R C -0.220 176.146 176.300 0.109 0.000 1.010 32 R CA -0.233 55.926 56.100 0.098 0.000 0.871 32 R CB 1.111 31.486 30.300 0.125 0.000 1.134 32 R HN 0.726 nan 8.270 nan 0.000 0.477 33 K N 1.235 121.623 120.400 -0.020 0.000 2.397 33 K HA 0.177 4.497 4.320 0.001 0.000 0.202 33 K C -0.192 176.392 176.600 -0.026 0.000 1.022 33 K CA 0.103 56.221 56.287 -0.282 0.000 1.141 33 K CB 0.978 33.180 32.500 -0.497 0.000 0.857 33 K HN 0.173 nan 8.250 nan 0.000 0.514 34 V N 1.562 121.553 119.914 0.128 0.000 2.638 34 V HA 0.399 4.520 4.120 0.001 0.000 0.306 34 V C -0.433 175.759 176.094 0.162 0.000 1.052 34 V CA -0.947 61.443 62.300 0.150 0.000 0.885 34 V CB 1.888 33.756 31.823 0.075 0.000 0.999 34 V HN 0.170 nan 8.190 nan 0.000 0.424 35 R N 2.952 123.529 120.500 0.129 0.000 2.888 35 R HA 0.706 5.047 4.340 0.001 0.000 0.264 35 R C -0.941 175.351 176.300 -0.013 0.000 1.045 35 R CA -1.094 55.048 56.100 0.069 0.000 0.962 35 R CB 2.506 32.848 30.300 0.070 0.000 1.210 35 R HN 0.544 nan 8.270 nan 0.000 0.479 36 R N 1.295 121.793 120.500 -0.004 0.000 2.393 36 R HA 0.505 4.845 4.340 0.001 0.000 0.310 36 R C -0.598 175.685 176.300 -0.029 0.000 0.968 36 R CA -0.550 55.544 56.100 -0.009 0.000 0.867 36 R CB 1.099 31.409 30.300 0.016 0.000 1.124 36 R HN 0.351 nan 8.270 nan 0.000 0.450 37 L N 1.419 122.626 121.223 -0.027 0.000 2.279 37 L HA 0.398 4.738 4.340 0.001 0.000 0.262 37 L C 0.071 177.007 176.870 0.110 0.000 1.019 37 L CA -1.103 53.734 54.840 -0.004 0.000 0.823 37 L CB 1.008 43.030 42.059 -0.062 0.000 1.358 37 L HN 0.682 nan 8.230 nan 0.000 0.432 38 Y N 2.658 122.911 120.300 -0.077 0.000 3.027 38 Y HA -0.334 4.217 4.550 0.000 0.000 0.195 38 Y C 0.444 176.314 175.900 -0.049 0.000 1.381 38 Y CA 0.200 58.255 58.100 -0.075 0.000 1.015 38 Y CB -0.934 37.467 38.460 -0.098 0.000 1.329 38 Y HN 0.858 nan 8.280 nan 0.000 0.462 39 N N 0.291 118.962 118.700 -0.049 0.000 2.721 39 N HA -0.222 4.518 4.740 0.001 0.000 0.249 39 N C 0.972 176.447 175.510 -0.059 0.000 1.072 39 N CA 2.387 55.382 53.050 -0.092 0.000 0.710 39 N CB -1.367 37.009 38.487 -0.185 0.000 0.993 39 N HN 1.435 nan 8.380 nan 0.000 0.547 40 G N -1.152 107.644 108.800 -0.007 0.000 2.225 40 G HA2 -0.393 3.568 3.960 0.001 0.000 0.254 40 G HA3 -0.393 3.568 3.960 0.001 0.000 0.254 40 G C 0.879 175.794 174.900 0.025 0.000 0.988 40 G CA 0.757 45.861 45.100 0.006 0.000 0.625 40 G HN 0.524 nan 8.290 nan 0.000 0.527 41 K N -0.370 120.057 120.400 0.045 0.000 2.418 41 K HA 0.383 4.703 4.320 0.001 0.000 0.195 41 K C 0.479 177.146 176.600 0.112 0.000 1.035 41 K CA 0.721 57.059 56.287 0.084 0.000 1.003 41 K CB 0.705 33.276 32.500 0.117 0.000 0.793 41 K HN 0.303 nan 8.250 nan 0.000 0.494 42 V N 2.052 122.032 119.914 0.110 0.000 2.656 42 V HA 0.313 4.434 4.120 0.001 0.000 0.307 42 V C -0.600 175.518 176.094 0.039 0.000 1.051 42 V CA -0.890 61.459 62.300 0.081 0.000 0.893 42 V CB 1.999 33.873 31.823 0.085 0.000 0.999 42 V HN 0.065 nan 8.190 nan 0.000 0.426 43 L N 3.962 125.204 121.223 0.032 0.000 2.309 43 L HA 0.902 5.242 4.340 0.001 0.000 0.282 43 L C 0.092 176.959 176.870 -0.006 0.000 1.036 43 L CA -0.479 54.368 54.840 0.011 0.000 0.806 43 L CB 1.700 43.773 42.059 0.024 0.000 1.220 43 L HN 0.742 nan 8.230 nan 0.000 0.429 44 A N 2.017 124.804 122.820 -0.054 0.000 2.381 44 A HA 0.809 5.129 4.320 0.001 0.000 0.299 44 A C -0.310 177.342 177.584 0.113 0.000 1.049 44 A CA -0.349 51.645 52.037 -0.071 0.000 0.715 44 A CB 1.642 20.338 19.000 -0.507 0.000 1.222 44 A HN 0.759 nan 8.150 nan 0.000 0.428 45 G N 0.614 109.550 108.800 0.226 0.000 2.453 45 G HA2 0.820 4.780 3.960 0.001 0.000 0.323 45 G HA3 0.820 4.780 3.960 0.001 0.000 0.323 45 G C -0.888 174.265 174.900 0.422 0.000 1.198 45 G CA -0.634 44.626 45.100 0.266 0.000 0.959 45 G HN 1.487 nan 8.290 nan 0.000 0.482 46 F N -0.511 119.561 119.950 0.202 0.000 2.608 46 F HA 0.819 5.346 4.527 0.000 0.000 0.309 46 F C -0.409 175.435 175.800 0.073 0.000 1.103 46 F CA -2.002 56.076 58.000 0.130 0.000 0.954 46 F CB 1.772 40.806 39.000 0.056 0.000 1.267 46 F HN 0.703 nan 8.300 nan 0.000 0.444 47 A N 2.494 125.366 122.820 0.086 0.000 2.267 47 A HA 0.942 5.262 4.320 0.001 0.000 0.315 47 A C 0.087 177.758 177.584 0.146 0.000 1.297 47 A CA 0.036 52.076 52.037 0.005 0.000 0.865 47 A CB 0.114 19.119 19.000 0.008 0.000 1.165 47 A HN 2.254 nan 8.150 nan 0.000 0.513 48 G N 0.664 109.573 108.800 0.181 0.000 2.356 48 G HA2 0.532 4.492 3.960 0.001 0.000 0.288 48 G HA3 0.532 4.492 3.960 0.001 0.000 0.288 48 G C -0.005 175.057 174.900 0.270 0.000 1.302 48 G CA -0.078 45.143 45.100 0.203 0.000 0.887 48 G HN 1.420 nan 8.290 nan 0.000 0.521 49 G N -1.089 107.803 108.800 0.154 0.000 2.527 49 G HA2 0.521 4.482 3.960 0.001 0.000 0.248 49 G HA3 0.521 4.482 3.960 0.001 0.000 0.248 49 G C 1.440 176.397 174.900 0.095 0.000 1.231 49 G CA 1.256 46.430 45.100 0.123 0.000 0.838 49 G HN 1.736 nan 8.290 nan 0.000 0.570 50 T N -0.893 113.724 114.554 0.105 0.000 2.867 50 T HA -0.041 4.310 4.350 0.001 0.000 0.268 50 T C 2.445 177.091 174.700 -0.090 0.000 1.057 50 T CA 1.641 63.740 62.100 -0.001 0.000 1.136 50 T CB -0.144 68.775 68.868 0.085 0.000 0.874 50 T HN 0.638 nan 8.240 nan 0.000 0.466 51 A N 1.906 124.698 122.820 -0.047 0.000 1.929 51 A HA -0.009 4.311 4.320 0.001 0.000 0.216 51 A C 2.128 179.676 177.584 -0.061 0.000 1.176 51 A CA 1.476 53.495 52.037 -0.030 0.000 0.628 51 A CB -0.695 18.289 19.000 -0.027 0.000 0.816 51 A HN 0.442 nan 8.150 nan 0.000 0.444 52 D N 0.268 120.600 120.400 -0.114 0.000 2.097 52 D HA -0.043 4.598 4.640 0.001 0.000 0.195 52 D C 2.263 178.342 176.300 -0.369 0.000 0.989 52 D CA 1.620 55.509 54.000 -0.184 0.000 0.827 52 D CB -0.408 40.316 40.800 -0.125 0.000 0.966 52 D HN 0.388 nan 8.370 nan 0.000 0.456 53 A N 0.187 122.689 122.820 -0.531 0.000 1.877 53 A HA -0.177 4.143 4.320 0.001 0.000 0.216 53 A C 2.184 179.314 177.584 -0.756 0.000 1.186 53 A CA 1.168 52.583 52.037 -1.035 0.000 0.620 53 A CB -1.165 16.750 19.000 -1.808 0.000 0.822 53 A HN 0.292 nan 8.150 nan 0.000 0.443 54 F N 1.269 120.936 119.950 -0.472 0.000 2.091 54 F HA -0.226 4.301 4.527 0.001 0.000 0.299 54 F C 2.559 178.244 175.800 -0.191 0.000 1.103 54 F CA 2.412 60.279 58.000 -0.222 0.000 1.228 54 F CB -0.453 38.464 39.000 -0.139 0.000 0.984 54 F HN 0.232 nan 8.300 nan 0.000 0.477 55 T N 1.471 115.909 114.554 -0.194 0.000 2.652 55 T HA -0.212 4.139 4.350 0.001 0.000 0.267 55 T C 2.045 176.544 174.700 -0.335 0.000 1.039 55 T CA 1.913 63.866 62.100 -0.245 0.000 1.153 55 T CB -0.594 68.168 68.868 -0.176 0.000 0.863 55 T HN 0.238 nan 8.240 nan 0.000 0.428 56 L N -0.350 120.601 121.223 -0.454 0.000 2.093 56 L HA -0.025 4.315 4.340 0.001 0.000 0.208 56 L C 2.390 179.141 176.870 -0.199 0.000 1.085 56 L CA 1.093 55.641 54.840 -0.486 0.000 0.755 56 L CB -0.532 41.070 42.059 -0.761 0.000 0.904 56 L HN 0.187 nan 8.230 nan 0.000 0.435 57 F N 0.679 120.483 119.950 -0.242 0.000 2.206 57 F HA -0.124 4.403 4.527 0.000 0.000 0.298 57 F C 2.964 178.682 175.800 -0.136 0.000 1.090 57 F CA 1.123 59.048 58.000 -0.125 0.000 1.323 57 F CB -1.314 37.602 39.000 -0.140 0.000 1.028 57 F HN 0.169 nan 8.300 nan 0.000 0.492 58 E N 0.471 120.595 120.200 -0.127 0.000 2.077 58 E HA -0.168 4.183 4.350 0.001 0.000 0.193 58 E C 2.043 178.593 176.600 -0.084 0.000 0.989 58 E CA 1.399 57.677 56.400 -0.204 0.000 0.800 58 E CB -1.109 28.335 29.700 -0.427 0.000 0.746 58 E HN 0.296 nan 8.360 nan 0.000 0.452 59 L N -0.759 120.422 121.223 -0.070 0.000 2.093 59 L HA 0.069 4.409 4.340 0.001 0.000 0.208 59 L C 2.305 179.228 176.870 0.089 0.000 1.085 59 L CA 1.884 56.713 54.840 -0.019 0.000 0.755 59 L CB -0.585 41.437 42.059 -0.063 0.000 0.904 59 L HN 0.384 nan 8.230 nan 0.000 0.435 60 F N 0.481 120.406 119.950 -0.043 0.000 2.186 60 F HA -0.126 4.401 4.527 0.000 0.000 0.299 60 F C 2.389 178.168 175.800 -0.035 0.000 1.090 60 F CA 1.509 59.502 58.000 -0.011 0.000 1.307 60 F CB -0.298 38.730 39.000 0.046 0.000 1.019 60 F HN 0.182 nan 8.300 nan 0.000 0.489 61 E N 0.352 120.533 120.200 -0.032 0.000 2.058 61 E HA -0.233 4.118 4.350 0.001 0.000 0.194 61 E C 2.386 178.911 176.600 -0.125 0.000 0.997 61 E CA 1.321 57.641 56.400 -0.133 0.000 0.801 61 E CB -0.405 29.273 29.700 -0.036 0.000 0.746 61 E HN 0.462 nan 8.360 nan 0.000 0.450 62 R N 0.651 121.112 120.500 -0.064 0.000 2.091 62 R HA -0.115 4.225 4.340 0.001 0.000 0.238 62 R C 2.394 178.659 176.300 -0.058 0.000 1.136 62 R CA 1.088 57.159 56.100 -0.047 0.000 0.959 62 R CB -0.078 30.206 30.300 -0.028 0.000 0.856 62 R HN 0.000 nan 8.270 nan 0.000 0.437 63 K N 0.872 121.242 120.400 -0.050 0.000 2.002 63 K HA -0.106 4.214 4.320 0.001 0.000 0.209 63 K C 2.209 178.773 176.600 -0.060 0.000 1.048 63 K CA 1.180 57.479 56.287 0.020 0.000 0.930 63 K CB -0.500 32.059 32.500 0.098 0.000 0.714 63 K HN 0.201 nan 8.250 nan 0.000 0.438 64 L N 1.443 122.456 121.223 -0.350 0.000 2.013 64 L HA -0.284 4.056 4.340 0.001 0.000 0.212 64 L C 3.030 179.738 176.870 -0.270 0.000 1.073 64 L CA 2.249 56.782 54.840 -0.512 0.000 0.753 64 L CB -1.022 40.435 42.059 -1.005 0.000 0.890 64 L HN 0.375 nan 8.230 nan 0.000 0.432 65 E N -0.122 119.998 120.200 -0.133 0.000 2.058 65 E HA -0.307 4.043 4.350 0.001 0.000 0.194 65 E C 2.228 178.812 176.600 -0.026 0.000 0.997 65 E CA 2.696 59.108 56.400 0.019 0.000 0.801 65 E CB -1.051 28.663 29.700 0.023 0.000 0.746 65 E HN 0.497 nan 8.360 nan 0.000 0.450 66 M N 0.293 119.837 119.600 -0.094 0.000 2.476 66 M HA 0.079 4.559 4.480 0.001 0.000 0.262 66 M C 1.753 177.873 176.300 -0.299 0.000 1.079 66 M CA 1.751 56.935 55.300 -0.193 0.000 1.104 66 M CB -0.753 31.691 32.600 -0.260 0.000 1.409 66 M HN 0.612 nan 8.290 nan 0.000 0.467 67 H N 0.039 119.078 119.070 -0.052 0.000 2.487 67 H HA 0.455 5.011 4.556 0.001 0.000 0.290 67 H C 1.304 176.630 175.328 -0.002 0.000 1.081 67 H CA 0.816 56.842 56.048 -0.036 0.000 1.116 67 H CB -0.472 29.265 29.762 -0.041 0.000 1.560 67 H HN 0.866 nan 8.280 nan 0.000 0.548 68 Q N 0.444 120.290 119.800 0.077 0.000 2.435 68 Q HA -0.209 4.131 4.340 0.001 0.000 0.312 68 Q C 1.399 177.479 176.000 0.132 0.000 1.333 68 Q CA 1.503 57.371 55.803 0.109 0.000 0.883 68 Q CB -3.164 25.629 28.738 0.092 0.000 1.170 68 Q HN 0.904 nan 8.270 nan 0.000 0.443 69 G N -1.248 107.568 108.800 0.028 0.000 2.168 69 G HA2 -0.304 3.656 3.960 0.001 0.000 0.263 69 G HA3 -0.304 3.656 3.960 0.001 0.000 0.263 69 G C 0.138 174.985 174.900 -0.089 0.000 0.977 69 G CA 0.834 45.849 45.100 -0.141 0.000 0.659 69 G HN 2.016 nan 8.290 nan 0.000 0.533 70 H N 0.602 119.630 119.070 -0.070 0.000 3.017 70 H HA 0.290 4.847 4.556 0.000 0.000 0.276 70 H C 1.583 176.858 175.328 -0.088 0.000 1.062 70 H CA 0.415 56.435 56.048 -0.047 0.000 1.486 70 H CB 0.715 30.470 29.762 -0.012 0.000 1.507 70 H HN 0.184 nan 8.280 nan 0.000 0.508 71 L N 6.011 127.119 121.223 -0.191 0.000 1.994 71 L HA -0.195 4.145 4.340 0.001 0.000 0.208 71 L C 2.277 179.202 176.870 0.093 0.000 1.071 71 L CA 1.353 56.174 54.840 -0.032 0.000 0.745 71 L CB -0.662 41.381 42.059 -0.026 0.000 0.892 71 L HN 0.584 nan 8.230 nan 0.000 0.431 72 L N 0.121 121.365 121.223 0.036 0.000 2.017 72 L HA -0.181 4.160 4.340 0.001 0.000 0.208 72 L C 2.760 179.733 176.870 0.172 0.000 1.073 72 L CA 2.729 57.651 54.840 0.137 0.000 0.745 72 L CB -1.141 41.005 42.059 0.146 0.000 0.894 72 L HN 0.302 nan 8.230 nan 0.000 0.432 73 K N -1.380 119.196 120.400 0.294 0.000 2.097 73 K HA -0.081 4.239 4.320 0.001 0.000 0.205 73 K C 2.157 178.596 176.600 -0.269 0.000 1.050 73 K CA 1.781 57.994 56.287 -0.124 0.000 0.938 73 K CB -1.406 30.831 32.500 -0.439 0.000 0.718 73 K HN 0.541 nan 8.250 nan 0.000 0.442 74 S N 0.288 115.912 115.700 -0.126 0.000 2.383 74 S HA 0.049 4.520 4.470 0.001 0.000 0.227 74 S C 2.549 177.306 174.600 0.262 0.000 1.026 74 S CA 0.974 59.156 58.200 -0.029 0.000 0.981 74 S CB -0.299 62.839 63.200 -0.103 0.000 0.818 74 S HN 0.780 nan 8.310 nan 0.000 0.472 75 A N 1.137 124.154 122.820 0.330 0.000 1.898 75 A HA -0.025 4.295 4.320 0.001 0.000 0.216 75 A C 2.314 179.975 177.584 0.128 0.000 1.181 75 A CA 1.363 53.548 52.037 0.246 0.000 0.620 75 A CB -0.848 18.239 19.000 0.145 0.000 0.819 75 A HN 0.339 nan 8.150 nan 0.000 0.442 76 V N 0.122 120.081 119.914 0.074 0.000 2.343 76 V HA -0.205 3.915 4.120 0.001 0.000 0.247 76 V C 3.098 179.225 176.094 0.054 0.000 1.051 76 V CA 2.604 64.929 62.300 0.042 0.000 1.036 76 V CB -1.284 30.543 31.823 0.006 0.000 0.654 76 V HN 0.790 nan 8.190 nan 0.000 0.451 77 E N 0.007 120.235 120.200 0.046 0.000 2.106 77 E HA -0.226 4.125 4.350 0.001 0.000 0.192 77 E C 2.056 178.734 176.600 0.130 0.000 0.984 77 E CA 1.540 57.990 56.400 0.083 0.000 0.806 77 E CB -0.617 29.146 29.700 0.105 0.000 0.750 77 E HN 0.483 nan 8.360 nan 0.000 0.458 78 L N 0.606 121.933 121.223 0.173 0.000 2.017 78 L HA 0.109 4.449 4.340 0.001 0.000 0.208 78 L C 2.785 179.794 176.870 0.232 0.000 1.073 78 L CA 2.539 57.495 54.840 0.194 0.000 0.745 78 L CB -0.829 41.360 42.059 0.216 0.000 0.894 78 L HN 0.309 nan 8.230 nan 0.000 0.432 79 A N -0.604 122.347 122.820 0.217 0.000 1.933 79 A HA -0.268 4.053 4.320 0.001 0.000 0.218 79 A C 2.458 180.139 177.584 0.162 0.000 1.175 79 A CA 1.988 54.155 52.037 0.217 0.000 0.628 79 A CB -0.659 18.393 19.000 0.086 0.000 0.814 79 A HN 0.554 nan 8.150 nan 0.000 0.444 80 K N -0.473 119.998 120.400 0.119 0.000 2.026 80 K HA -0.211 4.110 4.320 0.001 0.000 0.208 80 K C 1.408 178.077 176.600 0.114 0.000 1.048 80 K CA 1.780 58.121 56.287 0.089 0.000 0.929 80 K CB -0.235 32.306 32.500 0.068 0.000 0.713 80 K HN 0.339 nan 8.250 nan 0.000 0.439 81 D N -0.073 120.406 120.400 0.132 0.000 2.117 81 D HA -0.201 4.439 4.640 0.001 0.000 0.197 81 D C 1.474 177.884 176.300 0.184 0.000 0.987 81 D CA 0.730 54.803 54.000 0.121 0.000 0.829 81 D CB -0.346 40.508 40.800 0.090 0.000 0.961 81 D HN 0.378 nan 8.370 nan 0.000 0.460 82 W N 2.570 123.869 121.300 -0.002 0.000 2.338 82 W HA -0.164 4.497 4.660 0.001 0.000 0.304 82 W C 2.084 178.595 176.519 -0.013 0.000 1.212 82 W CA 1.634 58.971 57.345 -0.014 0.000 1.264 82 W CB -0.291 29.155 29.460 -0.024 0.000 1.142 82 W HN 0.097 nan 8.180 nan 0.000 0.512 83 R N -0.533 120.081 120.500 0.189 0.000 2.297 83 R HA 0.048 4.389 4.340 0.001 0.000 0.197 83 R C 1.663 178.000 176.300 0.062 0.000 0.943 83 R CA 1.592 57.726 56.100 0.057 0.000 1.038 83 R CB -0.902 29.381 30.300 -0.027 0.000 0.957 83 R HN 0.135 nan 8.270 nan 0.000 0.484 84 T N -2.889 111.715 114.554 0.083 0.000 3.023 84 T HA -0.006 4.345 4.350 0.001 0.000 0.249 84 T C 0.563 175.297 174.700 0.057 0.000 1.050 84 T CA -0.101 62.034 62.100 0.057 0.000 1.088 84 T CB 0.064 68.962 68.868 0.050 0.000 0.946 84 T HN 0.093 nan 8.240 nan 0.000 0.480 85 D N 2.096 122.541 120.400 0.075 0.000 2.295 85 D HA 0.125 4.765 4.640 0.001 0.000 0.248 85 D C 1.476 177.813 176.300 0.061 0.000 1.154 85 D CA -0.460 53.574 54.000 0.057 0.000 0.857 85 D CB 1.506 42.337 40.800 0.051 0.000 1.117 85 D HN 0.437 nan 8.370 nan 0.000 0.468 86 R N 3.538 124.063 120.500 0.042 0.000 2.159 86 R HA -0.119 4.221 4.340 0.001 0.000 0.237 86 R C 1.581 177.906 176.300 0.042 0.000 1.131 86 R CA 1.550 57.674 56.100 0.039 0.000 0.982 86 R CB -0.250 30.065 30.300 0.026 0.000 0.868 86 R HN 0.295 nan 8.270 nan 0.000 0.453 87 A N 1.297 124.137 122.820 0.033 0.000 1.874 87 A HA 0.015 4.335 4.320 0.001 0.000 0.214 87 A C 2.075 179.677 177.584 0.031 0.000 1.189 87 A CA 0.732 52.783 52.037 0.023 0.000 0.615 87 A CB -0.292 18.712 19.000 0.007 0.000 0.830 87 A HN 0.232 nan 8.150 nan 0.000 0.443 88 L N 0.086 121.332 121.223 0.038 0.000 2.131 88 L HA -0.059 4.282 4.340 0.001 0.000 0.210 88 L C 2.457 179.461 176.870 0.224 0.000 1.092 88 L CA 1.459 56.326 54.840 0.045 0.000 0.759 88 L CB -0.846 41.228 42.059 0.025 0.000 0.903 88 L HN 0.338 nan 8.230 nan 0.000 0.435 89 R N -0.573 120.053 120.500 0.209 0.000 2.249 89 R HA -0.132 4.208 4.340 0.001 0.000 0.230 89 R C 1.683 178.079 176.300 0.159 0.000 1.121 89 R CA 0.565 56.786 56.100 0.202 0.000 0.997 89 R CB -0.088 30.271 30.300 0.099 0.000 0.867 89 R HN 0.270 nan 8.270 nan 0.000 0.465 90 K N 0.254 120.726 120.400 0.119 0.000 2.366 90 K HA 0.008 4.329 4.320 0.001 0.000 0.198 90 K C 0.251 176.915 176.600 0.106 0.000 1.044 90 K CA 0.398 56.735 56.287 0.083 0.000 0.973 90 K CB -0.022 32.506 32.500 0.047 0.000 0.767 90 K HN 0.016 nan 8.250 nan 0.000 0.475 91 L N 2.075 123.399 121.223 0.168 0.000 2.315 91 L HA 0.070 4.411 4.340 0.001 0.000 0.283 91 L C 1.091 178.157 176.870 0.326 0.000 1.089 91 L CA 0.565 55.508 54.840 0.172 0.000 0.833 91 L CB 0.625 42.694 42.059 0.016 0.000 1.170 91 L HN 0.093 nan 8.230 nan 0.000 0.442 92 E N 2.230 122.545 120.200 0.193 0.000 2.463 92 E HA 0.216 4.566 4.350 0.001 0.000 0.193 92 E C 0.610 177.325 176.600 0.192 0.000 1.041 92 E CA -0.218 56.283 56.400 0.167 0.000 0.879 92 E CB 0.478 30.222 29.700 0.073 0.000 0.997 92 E HN 0.739 nan 8.360 nan 0.000 0.478 93 A N 1.342 124.305 122.820 0.240 0.000 2.475 93 A HA 0.267 4.587 4.320 0.001 0.000 0.239 93 A C 0.189 177.953 177.584 0.300 0.000 1.087 93 A CA 0.384 52.551 52.037 0.218 0.000 0.779 93 A CB 0.258 19.329 19.000 0.117 0.000 1.036 93 A HN 0.134 nan 8.150 nan 0.000 0.506 94 M N 0.511 120.242 119.600 0.219 0.000 2.464 94 M HA 0.515 4.995 4.480 0.001 0.000 0.308 94 M C -1.174 175.249 176.300 0.205 0.000 1.127 94 M CA -0.012 55.396 55.300 0.180 0.000 0.913 94 M CB 1.808 34.453 32.600 0.075 0.000 1.689 94 M HN 0.551 nan 8.290 nan 0.000 0.445 95 L N 3.246 124.591 121.223 0.203 0.000 2.354 95 L HA 0.734 5.074 4.340 0.001 0.000 0.264 95 L C -1.023 175.922 176.870 0.126 0.000 1.008 95 L CA -0.889 54.073 54.840 0.203 0.000 0.819 95 L CB 2.398 44.580 42.059 0.204 0.000 1.339 95 L HN 0.651 nan 8.230 nan 0.000 0.420 96 I N 2.467 123.116 120.570 0.131 0.000 2.498 96 I HA 0.532 4.702 4.170 0.001 0.000 0.290 96 I C -0.778 175.378 176.117 0.066 0.000 1.032 96 I CA -0.868 60.474 61.300 0.069 0.000 1.073 96 I CB 2.382 40.413 38.000 0.052 0.000 1.251 96 I HN 0.354 nan 8.210 nan 0.000 0.426 97 V N 2.796 122.727 119.914 0.028 0.000 2.876 97 V HA 1.024 5.144 4.120 0.001 0.000 0.312 97 V C -0.623 175.501 176.094 0.049 0.000 1.085 97 V CA -0.552 61.771 62.300 0.038 0.000 0.945 97 V CB 1.726 33.561 31.823 0.021 0.000 1.017 97 V HN 0.830 nan 8.190 nan 0.000 0.428 98 A N 2.874 125.728 122.820 0.056 0.000 2.517 98 A HA 0.889 5.209 4.320 0.001 0.000 0.297 98 A C -1.151 176.461 177.584 0.045 0.000 1.050 98 A CA -0.144 51.918 52.037 0.041 0.000 0.694 98 A CB 1.808 20.824 19.000 0.027 0.000 1.277 98 A HN 1.316 nan 8.150 nan 0.000 0.400 99 D N 0.955 121.375 120.400 0.034 0.000 2.727 99 D HA 0.600 5.241 4.640 0.001 0.000 0.264 99 D C 0.899 177.211 176.300 0.020 0.000 1.101 99 D CA 0.270 54.290 54.000 0.034 0.000 1.122 99 D CB 0.242 41.060 40.800 0.031 0.000 1.390 99 D HN 0.497 nan 8.370 nan 0.000 0.606 100 E N -1.156 119.056 120.200 0.020 0.000 2.338 100 E HA 0.043 4.393 4.350 0.001 0.000 0.197 100 E C 1.834 178.435 176.600 0.002 0.000 1.007 100 E CA 2.255 58.663 56.400 0.013 0.000 0.849 100 E CB -1.056 28.653 29.700 0.015 0.000 0.774 100 E HN 0.664 nan 8.360 nan 0.000 0.506 101 K N 0.497 120.890 120.400 -0.010 0.000 2.172 101 K HA 0.231 4.551 4.320 0.001 0.000 0.203 101 K C 1.281 177.868 176.600 -0.023 0.000 1.040 101 K CA 1.153 57.425 56.287 -0.024 0.000 0.974 101 K CB 0.142 32.610 32.500 -0.054 0.000 0.857 101 K HN 0.738 nan 8.250 nan 0.000 0.464 102 E N -1.450 118.735 120.200 -0.025 0.000 2.456 102 E HA 0.617 4.967 4.350 0.001 0.000 0.276 102 E C -1.314 175.285 176.600 -0.001 0.000 0.981 102 E CA -0.986 55.404 56.400 -0.016 0.000 0.814 102 E CB 1.881 31.564 29.700 -0.028 0.000 1.382 102 E HN 0.028 nan 8.360 nan 0.000 0.459 103 S N 0.247 115.949 115.700 0.003 0.000 2.542 103 S HA 0.693 5.163 4.470 0.001 0.000 0.293 103 S C -1.251 173.354 174.600 0.009 0.000 1.089 103 S CA -0.672 57.534 58.200 0.010 0.000 0.961 103 S CB 1.045 64.248 63.200 0.005 0.000 1.062 103 S HN 0.387 nan 8.310 nan 0.000 0.483 104 L N 1.900 123.131 121.223 0.012 0.000 2.465 104 L HA 0.613 4.954 4.340 0.001 0.000 0.257 104 L C -1.021 175.850 176.870 0.003 0.000 0.988 104 L CA -0.322 54.522 54.840 0.007 0.000 0.827 104 L CB 1.641 43.708 42.059 0.013 0.000 1.397 104 L HN 0.665 nan 8.230 nan 0.000 0.410 105 I N 2.590 123.158 120.570 -0.002 0.000 2.460 105 I HA 0.564 4.734 4.170 0.001 0.000 0.298 105 I C -0.749 175.366 176.117 -0.004 0.000 0.989 105 I CA -0.537 60.764 61.300 0.001 0.000 1.173 105 I CB 1.797 39.792 38.000 -0.010 0.000 1.338 105 I HN 0.370 nan 8.210 nan 0.000 0.456 106 I N 4.301 124.882 120.570 0.018 0.000 2.569 106 I HA 0.438 4.608 4.170 0.001 0.000 0.290 106 I C -0.457 175.678 176.117 0.030 0.000 1.088 106 I CA -0.384 60.936 61.300 0.034 0.000 1.047 106 I CB 2.324 40.379 38.000 0.091 0.000 1.237 106 I HN 0.551 nan 8.210 nan 0.000 0.421 107 T N 0.347 114.766 114.554 -0.224 0.000 2.883 107 T HA 0.445 4.795 4.350 0.001 0.000 0.301 107 T C 0.809 174.764 174.700 -1.241 0.000 1.158 107 T CA -0.328 61.421 62.100 -0.585 0.000 1.007 107 T CB 1.776 70.453 68.868 -0.318 0.000 1.186 107 T HN 0.668 nan 8.240 nan 0.000 0.499 108 G N 0.450 108.082 108.800 -1.947 0.000 2.443 108 G HA2 0.010 3.971 3.960 0.001 0.000 0.219 108 G HA3 0.010 3.971 3.960 0.001 0.000 0.219 108 G C 1.256 175.676 174.900 -0.801 0.000 1.131 108 G CA 0.987 44.911 45.100 -1.960 0.000 0.775 108 G HN 1.010 nan 8.290 nan 0.000 0.547 109 I N -3.104 117.148 120.570 -0.530 0.000 3.265 109 I HA 0.411 4.581 4.170 0.001 0.000 0.282 109 I C 2.030 178.007 176.117 -0.233 0.000 1.207 109 I CA 0.773 61.894 61.300 -0.297 0.000 1.449 109 I CB 0.377 38.254 38.000 -0.205 0.000 1.121 109 I HN -0.028 nan 8.210 nan 0.000 0.442 110 G N 0.194 108.842 108.800 -0.253 0.000 3.159 110 G HA2 0.251 4.211 3.960 0.001 0.000 0.232 110 G HA3 0.251 4.211 3.960 0.001 0.000 0.232 110 G C -0.047 174.761 174.900 -0.152 0.000 1.116 110 G CA 0.333 45.331 45.100 -0.170 0.000 0.767 110 G HN 0.429 nan 8.290 nan 0.000 0.547 111 D N -1.075 119.206 120.400 -0.199 0.000 3.393 111 D HA -0.232 4.409 4.640 0.001 0.000 0.178 111 D C 0.309 176.559 176.300 -0.084 0.000 1.201 111 D CA 1.657 55.581 54.000 -0.128 0.000 1.086 111 D CB -0.645 40.109 40.800 -0.077 0.000 0.568 111 D HN 0.153 nan 8.370 nan 0.000 0.637 112 V N 0.182 120.072 119.914 -0.040 0.000 2.617 112 V HA 0.622 4.743 4.120 0.001 0.000 0.298 112 V C 0.149 176.229 176.094 -0.025 0.000 1.048 112 V CA -0.512 61.776 62.300 -0.020 0.000 0.964 112 V CB 1.624 33.450 31.823 0.005 0.000 1.004 112 V HN 0.359 nan 8.190 nan 0.000 0.466 113 V N 4.148 124.050 119.914 -0.020 0.000 2.623 113 V HA 0.393 4.513 4.120 0.001 0.000 0.304 113 V C -0.470 175.617 176.094 -0.011 0.000 1.054 113 V CA -0.604 61.683 62.300 -0.020 0.000 0.882 113 V CB 1.941 33.746 31.823 -0.030 0.000 1.002 113 V HN 0.961 nan 8.190 nan 0.000 0.424 114 Q N 4.463 124.258 119.800 -0.009 0.000 2.226 114 Q HA 0.532 4.873 4.340 0.001 0.000 0.256 114 Q C -2.353 173.643 176.000 -0.008 0.000 0.962 114 Q CA -1.709 54.091 55.803 -0.005 0.000 0.887 114 Q CB 1.848 30.586 28.738 -0.001 0.000 1.282 114 Q HN 0.498 nan 8.270 nan 0.000 0.449 115 P HA 0.109 nan 4.420 nan 0.000 0.274 115 P C -0.519 176.776 177.300 -0.008 0.000 1.260 115 P CA -0.051 63.044 63.100 -0.009 0.000 0.793 115 P CB 0.346 32.041 31.700 -0.008 0.000 1.048 116 E N -0.589 119.606 120.200 -0.009 0.000 2.504 116 E HA 0.472 4.822 4.350 0.001 0.000 0.253 116 E C 1.598 178.194 176.600 -0.006 0.000 1.151 116 E CA 0.140 56.536 56.400 -0.007 0.000 0.972 116 E CB -1.192 28.503 29.700 -0.009 0.000 1.247 116 E HN 0.467 nan 8.360 nan 0.000 0.519 117 E N -0.127 120.071 120.200 -0.004 0.000 2.253 117 E HA -0.315 4.035 4.350 0.001 0.000 0.202 117 E C 1.660 178.258 176.600 -0.004 0.000 1.014 117 E CA 2.209 58.608 56.400 -0.003 0.000 0.823 117 E CB -1.062 28.636 29.700 -0.002 0.000 0.736 117 E HN 0.687 nan 8.360 nan 0.000 0.478 118 D N -0.185 120.212 120.400 -0.005 0.000 2.133 118 D HA -0.168 4.472 4.640 0.001 0.000 0.192 118 D C 0.780 177.076 176.300 -0.006 0.000 1.001 118 D CA 1.759 55.756 54.000 -0.006 0.000 0.844 118 D CB 0.076 40.870 40.800 -0.009 0.000 0.944 118 D HN 0.445 nan 8.370 nan 0.000 0.447 119 Q N -1.415 118.381 119.800 -0.007 0.000 2.502 119 Q HA -0.191 4.150 4.340 0.001 0.000 0.273 119 Q C -0.766 175.228 176.000 -0.009 0.000 1.127 119 Q CA 0.555 56.354 55.803 -0.006 0.000 0.952 119 Q CB -2.002 26.733 28.738 -0.003 0.000 1.333 119 Q HN 0.454 nan 8.270 nan 0.000 0.494 120 I N 0.745 121.308 120.570 -0.012 0.000 2.509 120 I HA 0.567 4.737 4.170 0.001 0.000 0.293 120 I C 0.105 176.210 176.117 -0.019 0.000 1.020 120 I CA -0.772 60.517 61.300 -0.017 0.000 1.088 120 I CB 1.707 39.696 38.000 -0.019 0.000 1.267 120 I HN -0.016 nan 8.210 nan 0.000 0.430 121 L N 5.178 126.387 121.223 -0.022 0.000 2.409 121 L HA 0.917 5.257 4.340 0.001 0.000 0.262 121 L C -0.756 176.097 176.870 -0.029 0.000 0.992 121 L CA -0.587 54.239 54.840 -0.022 0.000 0.817 121 L CB 2.267 44.317 42.059 -0.014 0.000 1.350 121 L HN 0.717 nan 8.230 nan 0.000 0.411 122 A N 2.845 125.645 122.820 -0.034 0.000 2.574 122 A HA 0.918 5.238 4.320 0.001 0.000 0.297 122 A C -1.286 176.273 177.584 -0.041 0.000 1.062 122 A CA -0.457 51.556 52.037 -0.041 0.000 0.686 122 A CB 1.899 20.867 19.000 -0.054 0.000 1.285 122 A HN 0.711 nan 8.150 nan 0.000 0.403 123 I N -1.649 118.899 120.570 -0.037 0.000 3.191 123 I HA 0.974 5.144 4.170 0.001 0.000 0.313 123 I C 0.251 176.346 176.117 -0.035 0.000 1.193 123 I CA -0.532 60.748 61.300 -0.033 0.000 0.968 123 I CB 2.103 40.099 38.000 -0.007 0.000 1.262 123 I HN 2.159 nan 8.210 nan 0.000 0.456 124 G N 1.858 110.639 108.800 -0.032 0.000 2.662 124 G HA2 -0.108 3.852 3.960 0.001 0.000 0.686 124 G HA3 -0.108 3.852 3.960 0.001 0.000 0.686 124 G C 0.292 175.173 174.900 -0.031 0.000 1.271 124 G CA -0.067 45.019 45.100 -0.023 0.000 0.816 124 G HN 1.577 nan 8.290 nan 0.000 0.608 125 S N -0.737 114.966 115.700 0.005 0.000 2.402 125 S HA 0.030 4.500 4.470 0.001 0.000 0.233 125 S C 2.276 176.876 174.600 0.000 0.000 1.030 125 S CA 2.122 60.342 58.200 0.032 0.000 1.003 125 S CB -0.186 63.101 63.200 0.145 0.000 0.813 125 S HN 2.204 nan 8.310 nan 0.000 0.477 126 G N 0.182 109.004 108.800 0.036 0.000 3.088 126 G HA2 0.432 4.393 3.960 0.001 0.000 0.217 126 G HA3 0.432 4.393 3.960 0.001 0.000 0.217 126 G C 1.133 175.963 174.900 -0.116 0.000 1.159 126 G CA 0.184 45.312 45.100 0.047 0.000 0.760 126 G HN 0.592 nan 8.290 nan 0.000 0.550 127 G N 1.709 110.425 108.800 -0.140 0.000 2.513 127 G HA2 -0.303 3.658 3.960 0.001 0.000 0.219 127 G HA3 -0.303 3.658 3.960 0.001 0.000 0.219 127 G C 1.646 176.437 174.900 -0.182 0.000 1.160 127 G CA 0.963 45.984 45.100 -0.130 0.000 0.767 127 G HN 0.407 nan 8.290 nan 0.000 0.571 128 N N -0.314 118.189 118.700 -0.328 0.000 2.396 128 N HA -0.037 4.703 4.740 0.001 0.000 0.180 128 N C 1.750 177.129 175.510 -0.218 0.000 1.028 128 N CA 0.683 53.560 53.050 -0.289 0.000 0.893 128 N CB -0.214 38.086 38.487 -0.312 0.000 0.967 128 N HN 0.414 nan 8.380 nan 0.000 0.440 129 Y N 1.013 121.311 120.300 -0.003 0.000 2.243 129 Y HA 0.123 4.674 4.550 0.000 0.000 0.293 129 Y C 2.439 178.329 175.900 -0.018 0.000 1.124 129 Y CA 0.240 58.336 58.100 -0.006 0.000 1.159 129 Y CB -0.997 37.464 38.460 0.001 0.000 1.008 129 Y HN -0.025 nan 8.280 nan 0.000 0.527 130 A N 0.001 122.868 122.820 0.078 0.000 1.933 130 A HA -0.151 4.169 4.320 0.001 0.000 0.218 130 A C 2.245 179.824 177.584 -0.008 0.000 1.175 130 A CA 1.535 53.580 52.037 0.013 0.000 0.628 130 A CB -1.078 17.902 19.000 -0.033 0.000 0.814 130 A HN 0.397 nan 8.150 nan 0.000 0.444 131 L N -0.003 121.206 121.223 -0.022 0.000 2.046 131 L HA -0.115 4.225 4.340 0.001 0.000 0.208 131 L C 2.510 179.377 176.870 -0.006 0.000 1.077 131 L CA 2.586 57.411 54.840 -0.025 0.000 0.747 131 L CB -0.623 41.411 42.059 -0.043 0.000 0.896 131 L HN 0.289 nan 8.230 nan 0.000 0.432 132 S N -0.237 115.472 115.700 0.016 0.000 2.368 132 S HA -0.126 4.344 4.470 0.001 0.000 0.225 132 S C 2.077 176.693 174.600 0.025 0.000 1.030 132 S CA 1.100 59.318 58.200 0.030 0.000 0.999 132 S CB -0.615 62.625 63.200 0.067 0.000 0.844 132 S HN 0.670 nan 8.310 nan 0.000 0.459 133 A N 1.572 124.410 122.820 0.029 0.000 1.898 133 A HA 0.168 4.489 4.320 0.001 0.000 0.216 133 A C 2.356 179.940 177.584 0.000 0.000 1.181 133 A CA 1.630 53.677 52.037 0.016 0.000 0.620 133 A CB -1.088 17.921 19.000 0.014 0.000 0.819 133 A HN 0.502 nan 8.150 nan 0.000 0.442 134 A N -0.166 122.648 122.820 -0.009 0.000 1.902 134 A HA -0.162 4.158 4.320 0.001 0.000 0.217 134 A C 2.245 179.823 177.584 -0.010 0.000 1.181 134 A CA 1.542 53.569 52.037 -0.017 0.000 0.623 134 A CB -0.480 18.503 19.000 -0.028 0.000 0.818 134 A HN 0.538 nan 8.150 nan 0.000 0.443 135 R N -0.566 119.930 120.500 -0.006 0.000 2.091 135 R HA -0.112 4.228 4.340 0.001 0.000 0.238 135 R C 2.495 178.795 176.300 -0.000 0.000 1.136 135 R CA 1.247 57.345 56.100 -0.004 0.000 0.959 135 R CB -0.490 29.809 30.300 -0.002 0.000 0.856 135 R HN 0.524 nan 8.270 nan 0.000 0.437 136 A N 1.011 123.833 122.820 0.003 0.000 1.902 136 A HA -0.157 4.163 4.320 0.001 0.000 0.217 136 A C 1.994 179.580 177.584 0.003 0.000 1.181 136 A CA 1.197 53.236 52.037 0.004 0.000 0.623 136 A CB -0.364 18.640 19.000 0.007 0.000 0.818 136 A HN 0.090 nan 8.150 nan 0.000 0.443 137 L N -0.470 120.754 121.223 0.001 0.000 2.056 137 L HA -0.089 4.251 4.340 0.001 0.000 0.207 137 L C 2.634 179.504 176.870 0.001 0.000 1.078 137 L CA 1.297 56.138 54.840 0.001 0.000 0.749 137 L CB -1.074 40.983 42.059 -0.002 0.000 0.901 137 L HN 0.211 nan 8.230 nan 0.000 0.433 138 V N -0.510 119.403 119.914 -0.001 0.000 2.343 138 V HA -0.262 3.858 4.120 0.001 0.000 0.247 138 V C 2.314 178.409 176.094 0.001 0.000 1.051 138 V CA 1.570 63.870 62.300 -0.000 0.000 1.036 138 V CB -0.453 31.369 31.823 -0.003 0.000 0.654 138 V HN 0.470 nan 8.190 nan 0.000 0.451 139 E N -0.008 120.192 120.200 0.001 0.000 2.285 139 E HA -0.090 4.261 4.350 0.001 0.000 0.194 139 E C 1.064 177.665 176.600 0.003 0.000 0.997 139 E CA 1.055 57.456 56.400 0.002 0.000 0.845 139 E CB -0.028 29.673 29.700 0.001 0.000 0.782 139 E HN 0.692 nan 8.360 nan 0.000 0.491 140 N N -0.472 118.230 118.700 0.003 0.000 2.160 140 N HA 0.026 4.766 4.740 0.001 0.000 0.226 140 N C -0.711 174.802 175.510 0.005 0.000 1.256 140 N CA 0.103 53.155 53.050 0.004 0.000 0.890 140 N CB 1.508 39.997 38.487 0.004 0.000 1.116 140 N HN 0.010 nan 8.380 nan 0.000 0.517 141 T N -3.166 111.390 114.554 0.005 0.000 2.787 141 T HA 0.360 4.710 4.350 0.001 0.000 0.297 141 T C -0.396 174.308 174.700 0.007 0.000 1.221 141 T CA -0.665 61.439 62.100 0.006 0.000 1.006 141 T CB 1.930 70.803 68.868 0.007 0.000 1.328 141 T HN -0.267 nan 8.240 nan 0.000 0.509 142 E N 0.666 120.870 120.200 0.008 0.000 2.499 142 E HA 0.313 4.664 4.350 0.001 0.000 0.199 142 E C 0.295 176.902 176.600 0.012 0.000 1.016 142 E CA -0.257 56.148 56.400 0.009 0.000 0.933 142 E CB -0.072 29.633 29.700 0.008 0.000 1.050 142 E HN 0.563 nan 8.360 nan 0.000 0.462 143 L N 2.060 123.291 121.223 0.013 0.000 2.506 143 L HA -0.024 4.317 4.340 0.001 0.000 0.281 143 L C 1.172 178.055 176.870 0.023 0.000 1.228 143 L CA 0.057 54.909 54.840 0.019 0.000 0.850 143 L CB 0.122 42.193 42.059 0.019 0.000 1.110 143 L HN 0.042 nan 8.230 nan 0.000 0.496 144 S N 1.851 117.571 115.700 0.033 0.000 2.600 144 S HA 0.259 4.729 4.470 0.001 0.000 0.265 144 S C 1.140 175.770 174.600 0.049 0.000 1.325 144 S CA -0.252 57.973 58.200 0.041 0.000 1.002 144 S CB 1.409 64.640 63.200 0.052 0.000 0.921 144 S HN 0.699 nan 8.310 nan 0.000 0.554 145 A N 0.849 123.698 122.820 0.048 0.000 1.908 145 A HA -0.199 4.122 4.320 0.001 0.000 0.218 145 A C 2.219 179.829 177.584 0.044 0.000 1.181 145 A CA 1.899 53.957 52.037 0.034 0.000 0.627 145 A CB -1.534 17.485 19.000 0.031 0.000 0.818 145 A HN 1.050 nan 8.150 nan 0.000 0.445 146 H N -0.046 119.020 119.070 -0.007 0.000 2.353 146 H HA -0.089 4.468 4.556 0.000 0.000 0.300 146 H C 1.924 177.245 175.328 -0.011 0.000 1.090 146 H CA 1.960 58.004 56.048 -0.007 0.000 1.327 146 H CB -0.054 29.710 29.762 0.004 0.000 1.383 146 H HN 0.675 nan 8.280 nan 0.000 0.508 147 E N 0.105 120.413 120.200 0.181 0.000 2.072 147 E HA -0.111 4.239 4.350 0.001 0.000 0.191 147 E C 2.572 179.183 176.600 0.019 0.000 0.985 147 E CA 1.056 57.525 56.400 0.115 0.000 0.801 147 E CB 0.096 29.847 29.700 0.086 0.000 0.750 147 E HN 0.479 nan 8.360 nan 0.000 0.452 148 I N 0.642 121.212 120.570 0.000 0.000 2.226 148 I HA -0.250 3.920 4.170 0.001 0.000 0.245 148 I C 2.342 178.412 176.117 -0.079 0.000 1.100 148 I CA 0.768 62.051 61.300 -0.029 0.000 1.374 148 I CB -0.196 37.792 38.000 -0.019 0.000 1.057 148 I HN 0.002 nan 8.210 nan 0.000 0.413 149 V N 0.679 120.522 119.914 -0.118 0.000 2.343 149 V HA -0.296 3.825 4.120 0.001 0.000 0.247 149 V C 2.486 178.417 176.094 -0.273 0.000 1.051 149 V CA 2.088 64.274 62.300 -0.189 0.000 1.036 149 V CB -0.579 31.114 31.823 -0.217 0.000 0.654 149 V HN 0.471 nan 8.190 nan 0.000 0.451 150 E N 0.075 120.119 120.200 -0.260 0.000 2.077 150 E HA -0.255 4.095 4.350 0.001 0.000 0.193 150 E C 2.262 178.750 176.600 -0.186 0.000 0.989 150 E CA 1.407 57.659 56.400 -0.247 0.000 0.800 150 E CB -0.012 29.647 29.700 -0.068 0.000 0.746 150 E HN 0.564 nan 8.360 nan 0.000 0.452 151 K N -0.193 120.151 120.400 -0.093 0.000 2.103 151 K HA -0.023 4.298 4.320 0.001 0.000 0.204 151 K C 2.307 178.865 176.600 -0.070 0.000 1.052 151 K CA 1.237 57.498 56.287 -0.043 0.000 0.945 151 K CB 0.067 32.559 32.500 -0.012 0.000 0.722 151 K HN -0.027 nan 8.250 nan 0.000 0.443 152 S N 1.358 116.993 115.700 -0.108 0.000 2.387 152 S HA -0.013 4.457 4.470 0.001 0.000 0.226 152 S C 1.877 176.398 174.600 -0.132 0.000 1.026 152 S CA 0.807 58.952 58.200 -0.090 0.000 0.972 152 S CB -0.107 63.042 63.200 -0.084 0.000 0.814 152 S HN 0.174 nan 8.310 nan 0.000 0.477 153 L N 0.980 122.021 121.223 -0.303 0.000 2.093 153 L HA -0.074 4.267 4.340 0.001 0.000 0.208 153 L C 2.654 179.383 176.870 -0.234 0.000 1.085 153 L CA 1.138 55.701 54.840 -0.462 0.000 0.755 153 L CB -0.328 41.010 42.059 -1.200 0.000 0.904 153 L HN 0.210 nan 8.230 nan 0.000 0.435 154 R N 0.911 121.339 120.500 -0.119 0.000 2.075 154 R HA -0.123 4.218 4.340 0.001 0.000 0.232 154 R C 2.079 178.451 176.300 0.120 0.000 1.126 154 R CA 1.579 57.814 56.100 0.225 0.000 0.963 154 R CB -0.499 29.927 30.300 0.210 0.000 0.858 154 R HN 0.228 nan 8.270 nan 0.000 0.435 155 I N 0.493 121.091 120.570 0.047 0.000 2.226 155 I HA -0.222 3.948 4.170 0.001 0.000 0.245 155 I C 2.309 178.455 176.117 0.047 0.000 1.100 155 I CA 1.375 62.696 61.300 0.035 0.000 1.374 155 I CB -0.365 37.648 38.000 0.022 0.000 1.057 155 I HN 0.365 nan 8.210 nan 0.000 0.413 156 A N 0.642 123.510 122.820 0.079 0.000 1.930 156 A HA -0.096 4.224 4.320 0.001 0.000 0.217 156 A C 2.417 180.079 177.584 0.130 0.000 1.175 156 A CA 1.723 53.852 52.037 0.153 0.000 0.627 156 A CB -1.348 17.747 19.000 0.157 0.000 0.815 156 A HN 0.456 nan 8.150 nan 0.000 0.443 157 G N -0.533 108.350 108.800 0.139 0.000 2.432 157 G HA2 -0.184 3.776 3.960 0.001 0.000 0.219 157 G HA3 -0.184 3.776 3.960 0.001 0.000 0.219 157 G C 1.012 175.952 174.900 0.068 0.000 1.135 157 G CA 1.141 46.329 45.100 0.146 0.000 0.767 157 G HN 0.441 nan 8.290 nan 0.000 0.550 158 D N -0.143 120.283 120.400 0.045 0.000 2.347 158 D HA 0.088 4.729 4.640 0.001 0.000 0.215 158 D C 2.270 178.534 176.300 -0.060 0.000 0.976 158 D CA 0.251 54.249 54.000 -0.004 0.000 0.884 158 D CB 0.320 41.120 40.800 0.000 0.000 0.915 158 D HN 0.401 nan 8.370 nan 0.000 0.526 159 I N -0.651 119.861 120.570 -0.096 0.000 2.947 159 I HA 0.017 4.187 4.170 0.001 0.000 0.263 159 I C 0.971 176.974 176.117 -0.189 0.000 1.130 159 I CA 0.032 61.197 61.300 -0.225 0.000 1.448 159 I CB 0.601 38.313 38.000 -0.481 0.000 1.222 159 I HN -0.064 nan 8.210 nan 0.000 0.453 160 C N 2.689 121.956 119.300 -0.056 0.000 2.499 160 C HA 0.202 4.663 4.460 0.001 0.000 0.386 160 C C 2.139 177.107 174.990 -0.037 0.000 1.293 160 C CA -0.655 58.400 59.018 0.061 0.000 1.884 160 C CB 0.214 28.121 27.740 0.278 0.000 2.509 160 C HN 0.393 nan 8.230 nan 0.000 0.566 161 V N 3.423 123.222 119.914 -0.191 0.000 3.141 161 V HA 0.067 4.188 4.120 0.001 0.000 0.265 161 V C 1.217 177.059 176.094 -0.419 0.000 1.126 161 V CA 1.363 63.452 62.300 -0.351 0.000 1.141 161 V CB -1.145 30.370 31.823 -0.513 0.000 0.743 161 V HN 0.861 nan 8.190 nan 0.000 0.492 162 F N 0.812 120.793 119.950 0.051 0.000 2.693 162 F HA 0.357 4.884 4.527 0.000 0.000 0.303 162 F C 0.895 176.723 175.800 0.047 0.000 1.097 162 F CA 0.017 58.043 58.000 0.043 0.000 1.330 162 F CB 0.372 39.397 39.000 0.041 0.000 1.067 162 F HN 0.065 nan 8.300 nan 0.000 0.565 163 T N 1.026 115.679 114.554 0.164 0.000 2.824 163 T HA 0.291 4.641 4.350 0.001 0.000 0.282 163 T C -0.307 174.459 174.700 0.110 0.000 0.993 163 T CA -0.859 61.329 62.100 0.147 0.000 0.967 163 T CB 1.485 70.450 68.868 0.162 0.000 0.960 163 T HN 0.089 nan 8.240 nan 0.000 0.441 164 N N 0.439 119.201 118.700 0.103 0.000 2.776 164 N HA 0.379 5.120 4.740 0.001 0.000 0.319 164 N C 0.498 176.041 175.510 0.055 0.000 1.316 164 N CA -0.795 52.285 53.050 0.050 0.000 0.890 164 N CB -0.028 38.457 38.487 -0.002 0.000 1.165 164 N HN 0.475 nan 8.380 nan 0.000 0.596 165 T N -4.088 110.384 114.554 -0.137 0.000 3.248 165 T HA 0.337 4.687 4.350 0.001 0.000 0.271 165 T C -0.590 173.467 174.700 -1.072 0.000 1.005 165 T CA -0.646 61.138 62.100 -0.527 0.000 0.902 165 T CB -1.025 67.680 68.868 -0.272 0.000 1.102 165 T HN 0.351 nan 8.240 nan 0.000 0.548 166 N N 2.151 120.475 118.700 -0.626 0.000 2.589 166 N HA 0.425 5.165 4.740 0.001 0.000 0.232 166 N C -1.080 174.257 175.510 -0.288 0.000 1.015 166 N CA -0.548 52.238 53.050 -0.441 0.000 0.931 166 N CB 0.340 38.719 38.487 -0.178 0.000 1.150 166 N HN 0.446 nan 8.380 nan 0.000 0.512 167 F N -0.140 119.813 119.950 0.005 0.000 2.399 167 F HA 0.459 4.987 4.527 0.001 0.000 0.328 167 F C 1.085 176.888 175.800 0.004 0.000 1.084 167 F CA -0.795 57.203 58.000 -0.003 0.000 1.053 167 F CB 1.396 40.388 39.000 -0.014 0.000 1.209 167 F HN -0.046 nan 8.300 nan 0.000 0.502 168 T N 3.582 118.266 114.554 0.217 0.000 2.809 168 T HA 0.613 4.964 4.350 0.001 0.000 0.284 168 T C -0.561 174.194 174.700 0.092 0.000 0.992 168 T CA -0.443 61.733 62.100 0.126 0.000 0.957 168 T CB 0.808 69.732 68.868 0.094 0.000 0.942 168 T HN 0.328 nan 8.240 nan 0.000 0.439 169 I N 2.820 123.436 120.570 0.077 0.000 2.533 169 I HA 0.458 4.628 4.170 0.001 0.000 0.290 169 I C -0.498 175.654 176.117 0.058 0.000 1.056 169 I CA -0.929 60.380 61.300 0.015 0.000 1.057 169 I CB 2.164 40.110 38.000 -0.090 0.000 1.240 169 I HN 0.358 nan 8.210 nan 0.000 0.423 170 E N 4.901 125.126 120.200 0.042 0.000 2.238 170 E HA 0.492 4.842 4.350 0.001 0.000 0.267 170 E C -1.281 175.358 176.600 0.065 0.000 0.887 170 E CA -0.595 55.843 56.400 0.063 0.000 0.769 170 E CB 3.146 32.876 29.700 0.050 0.000 1.187 170 E HN 0.568 nan 8.360 nan 0.000 0.416 171 E N 2.458 122.709 120.200 0.084 0.000 2.317 171 E HA 0.552 4.903 4.350 0.001 0.000 0.270 171 E C -1.326 175.307 176.600 0.056 0.000 0.885 171 E CA -0.569 55.881 56.400 0.083 0.000 0.760 171 E CB 1.437 31.219 29.700 0.136 0.000 1.227 171 E HN 0.295 nan 8.360 nan 0.000 0.434 172 L N 4.905 126.155 121.223 0.045 0.000 2.385 172 L HA 0.579 4.919 4.340 0.001 0.000 0.273 172 L C -2.250 174.637 176.870 0.029 0.000 0.990 172 L CA -1.961 52.899 54.840 0.033 0.000 0.821 172 L CB 2.157 44.234 42.059 0.030 0.000 1.279 172 L HN 0.531 nan 8.230 nan 0.000 0.412 173 P HA 0.000 nan 4.420 nan 0.000 0.216 173 P CA 0.000 63.111 63.100 0.019 0.000 0.800 173 P CB 0.000 31.707 31.700 0.012 0.000 0.726