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 1ofh_1_L 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 ELPN 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 0.000 174.708 174.700 0.013 0.000 1.109 1 T CA 0.000 62.112 62.100 0.020 0.000 1.349 1 T CB 0.000 68.837 68.868 -0.052 0.000 0.612 2 T N 2.987 117.540 114.554 -0.002 0.000 3.031 2 T HA 0.570 4.920 4.350 0.000 0.000 0.305 2 T C -1.067 173.602 174.700 -0.053 0.000 0.985 2 T CA -0.624 61.465 62.100 -0.019 0.000 1.008 2 T CB 0.572 69.448 68.868 0.013 0.000 1.005 2 T HN 0.418 nan 8.240 nan 0.000 0.444 3 I N 3.588 124.119 120.570 -0.065 0.000 2.418 3 I HA 0.614 4.784 4.170 0.000 0.000 0.287 3 I C -0.345 175.733 176.117 -0.065 0.000 1.008 3 I CA -1.047 60.211 61.300 -0.070 0.000 1.104 3 I CB 1.476 39.438 38.000 -0.063 0.000 1.264 3 I HN 0.361 nan 8.210 nan 0.000 0.438 4 V N 5.337 125.205 119.914 -0.078 0.000 2.823 4 V HA 0.727 4.847 4.120 0.000 0.000 0.312 4 V C -0.706 175.349 176.094 -0.065 0.000 1.072 4 V CA -0.181 62.075 62.300 -0.073 0.000 0.937 4 V CB 2.379 34.146 31.823 -0.093 0.000 1.013 4 V HN 0.840 nan 8.190 nan 0.000 0.430 5 S N 4.045 119.716 115.700 -0.049 0.000 2.557 5 S HA 0.838 5.308 4.470 0.000 0.000 0.291 5 S C -1.464 173.116 174.600 -0.033 0.000 1.116 5 S CA -0.459 57.719 58.200 -0.037 0.000 0.992 5 S CB 1.554 64.740 63.200 -0.024 0.000 1.028 5 S HN 0.807 nan 8.310 nan 0.000 0.484 6 V N 5.433 125.329 119.914 -0.030 0.000 2.577 6 V HA 0.575 4.695 4.120 0.000 0.000 0.303 6 V C -0.194 175.895 176.094 -0.008 0.000 1.042 6 V CA -0.814 61.473 62.300 -0.022 0.000 0.872 6 V CB 1.774 33.580 31.823 -0.029 0.000 0.998 6 V HN 0.840 nan 8.190 nan 0.000 0.423 7 R N 4.295 124.792 120.500 -0.005 0.000 2.310 7 R HA 0.687 5.027 4.340 0.000 0.000 0.324 7 R C -0.573 175.729 176.300 0.003 0.000 0.955 7 R CA -0.634 55.467 56.100 0.002 0.000 0.830 7 R CB 0.947 31.248 30.300 0.001 0.000 1.154 7 R HN 0.768 nan 8.270 nan 0.000 0.458 8 R N 4.411 124.916 120.500 0.008 0.000 2.605 8 R HA 0.162 4.502 4.340 0.000 0.000 0.291 8 R C -1.237 175.070 176.300 0.011 0.000 1.226 8 R CA -0.394 55.711 56.100 0.009 0.000 0.981 8 R CB 0.610 30.916 30.300 0.009 0.000 1.215 8 R HN 0.864 nan 8.270 nan 0.000 0.428 9 N N 2.842 121.547 118.700 0.008 0.000 2.825 9 N HA -0.128 4.612 4.740 0.000 0.000 0.253 9 N C 0.457 175.973 175.510 0.009 0.000 1.097 9 N CA 1.127 54.182 53.050 0.008 0.000 0.673 9 N CB -1.192 37.300 38.487 0.010 0.000 0.923 9 N HN 1.087 nan 8.380 nan 0.000 0.561 10 G N -0.580 108.224 108.800 0.007 0.000 2.200 10 G HA2 -0.363 3.597 3.960 0.000 0.000 0.268 10 G HA3 -0.363 3.597 3.960 0.000 0.000 0.268 10 G C -0.052 174.854 174.900 0.010 0.000 0.986 10 G CA 0.887 45.991 45.100 0.007 0.000 0.677 10 G HN 0.512 nan 8.290 nan 0.000 0.532 11 Q N -0.349 119.459 119.800 0.014 0.000 2.325 11 Q HA 0.579 4.919 4.340 0.000 0.000 0.262 11 Q C -0.442 175.570 176.000 0.021 0.000 0.968 11 Q CA -0.527 55.288 55.803 0.021 0.000 0.877 11 Q CB 2.178 30.933 28.738 0.028 0.000 1.253 11 Q HN 0.431 nan 8.270 nan 0.000 0.448 12 V N 4.407 124.335 119.914 0.023 0.000 2.378 12 V HA 0.516 4.636 4.120 0.000 0.000 0.288 12 V C -0.861 175.250 176.094 0.028 0.000 1.016 12 V CA -0.476 61.835 62.300 0.019 0.000 0.840 12 V CB 1.550 33.381 31.823 0.013 0.000 0.994 12 V HN 0.503 nan 8.190 nan 0.000 0.431 13 V N 6.518 126.445 119.914 0.022 0.000 2.715 13 V HA 0.683 4.803 4.120 0.000 0.000 0.310 13 V C -0.545 175.547 176.094 -0.003 0.000 1.054 13 V CA -0.571 61.743 62.300 0.023 0.000 0.928 13 V CB 2.177 34.014 31.823 0.022 0.000 1.007 13 V HN 0.652 nan 8.190 nan 0.000 0.437 14 V N 2.506 122.420 119.914 0.000 0.000 2.567 14 V HA 0.818 4.938 4.120 0.000 0.000 0.298 14 V C 0.234 176.318 176.094 -0.018 0.000 1.047 14 V CA -0.125 62.169 62.300 -0.010 0.000 0.880 14 V CB 1.689 33.521 31.823 0.015 0.000 1.009 14 V HN 1.051 nan 8.190 nan 0.000 0.429 15 G N 2.196 110.960 108.800 -0.061 0.000 2.533 15 G HA2 0.885 4.845 3.960 0.000 0.000 0.304 15 G HA3 0.885 4.845 3.960 0.000 0.000 0.304 15 G C -0.525 174.325 174.900 -0.083 0.000 1.263 15 G CA -0.404 44.652 45.100 -0.074 0.000 0.964 15 G HN 1.115 nan 8.290 nan 0.000 0.479 16 G N -0.130 108.645 108.800 -0.040 0.000 2.698 16 G HA2 0.560 4.520 3.960 0.000 0.000 0.293 16 G HA3 0.560 4.520 3.960 0.000 0.000 0.293 16 G C -0.772 174.191 174.900 0.104 0.000 1.437 16 G CA -0.469 44.615 45.100 -0.026 0.000 0.852 16 G HN 0.776 nan 8.290 nan 0.000 0.499 17 D N -0.816 119.665 120.400 0.134 0.000 2.356 17 D HA 0.426 5.066 4.640 0.000 0.000 0.258 17 D C 0.726 177.096 176.300 0.117 0.000 1.279 17 D CA 0.205 54.363 54.000 0.263 0.000 1.016 17 D CB 1.435 42.366 40.800 0.219 0.000 1.107 17 D HN 0.817 nan 8.370 nan 0.000 0.544 18 G N -0.815 108.036 108.800 0.085 0.000 4.683 18 G HA2 0.093 4.053 3.960 0.000 0.000 0.273 18 G HA3 0.093 4.053 3.960 0.000 0.000 0.273 18 G C -0.229 174.690 174.900 0.033 0.000 1.065 18 G CA -0.379 44.744 45.100 0.039 0.000 0.837 18 G HN 0.496 nan 8.290 nan 0.000 0.526 19 Q N 0.913 120.740 119.800 0.044 0.000 2.271 19 Q HA 0.576 4.916 4.340 0.000 0.000 0.258 19 Q C -1.268 174.763 176.000 0.052 0.000 0.936 19 Q CA -0.435 55.401 55.803 0.055 0.000 0.909 19 Q CB 2.049 30.837 28.738 0.084 0.000 1.253 19 Q HN 0.009 nan 8.270 nan 0.000 0.440 20 V N 3.507 123.451 119.914 0.051 0.000 2.350 20 V HA 0.372 4.492 4.120 0.000 0.000 0.285 20 V C -0.641 175.485 176.094 0.053 0.000 1.014 20 V CA -0.553 61.774 62.300 0.044 0.000 0.831 20 V CB 1.455 33.304 31.823 0.043 0.000 1.000 20 V HN 0.777 nan 8.190 nan 0.000 0.433 21 S N 4.999 120.729 115.700 0.050 0.000 2.549 21 S HA 0.721 5.191 4.470 0.000 0.000 0.297 21 S C -0.598 174.017 174.600 0.026 0.000 1.115 21 S CA -0.535 57.709 58.200 0.072 0.000 1.059 21 S CB 1.972 65.275 63.200 0.172 0.000 1.046 21 S HN 0.567 nan 8.310 nan 0.000 0.506 22 L N 2.851 124.102 121.223 0.046 0.000 2.408 22 L HA 0.647 4.987 4.340 0.000 0.000 0.257 22 L C 0.643 177.541 176.870 0.046 0.000 1.053 22 L CA 0.942 55.798 54.840 0.027 0.000 0.922 22 L CB -0.642 41.433 42.059 0.027 0.000 1.261 22 L HN 0.986 nan 8.230 nan 0.000 0.458 23 G N 3.821 112.643 108.800 0.036 0.000 2.728 23 G HA2 -0.315 3.645 3.960 0.000 0.000 0.269 23 G HA3 -0.315 3.645 3.960 0.000 0.000 0.269 23 G C 0.535 175.550 174.900 0.192 0.000 1.334 23 G CA 0.288 45.433 45.100 0.075 0.000 0.974 23 G HN 0.520 nan 8.290 nan 0.000 0.550 24 N N 2.210 121.012 118.700 0.171 0.000 2.282 24 N HA 0.296 5.036 4.740 0.000 0.000 0.240 24 N C 0.202 175.790 175.510 0.130 0.000 1.182 24 N CA 1.076 54.245 53.050 0.198 0.000 0.874 24 N CB 1.018 39.576 38.487 0.119 0.000 1.126 24 N HN 1.034 nan 8.380 nan 0.000 0.516 25 T N -2.645 111.983 114.554 0.122 0.000 2.876 25 T HA 0.488 4.838 4.350 0.000 0.000 0.289 25 T C -0.017 174.736 174.700 0.088 0.000 1.014 25 T CA -0.629 61.520 62.100 0.082 0.000 0.986 25 T CB 2.119 71.020 68.868 0.054 0.000 1.021 25 T HN -0.258 nan 8.240 nan 0.000 0.458 26 V N 4.511 124.466 119.914 0.069 0.000 2.555 26 V HA 0.239 4.359 4.120 0.000 0.000 0.286 26 V C 1.226 177.349 176.094 0.047 0.000 1.044 26 V CA -0.296 62.043 62.300 0.065 0.000 1.026 26 V CB 0.999 32.852 31.823 0.049 0.000 0.981 26 V HN 1.086 nan 8.190 nan 0.000 0.480 27 M N 3.441 123.069 119.600 0.047 0.000 2.730 27 M HA 0.324 4.804 4.480 0.000 0.000 0.258 27 M C 0.560 176.879 176.300 0.030 0.000 1.279 27 M CA 0.931 56.252 55.300 0.035 0.000 1.183 27 M CB 0.545 33.165 32.600 0.034 0.000 1.291 27 M HN 0.583 nan 8.290 nan 0.000 0.518 28 K N -0.958 119.463 120.400 0.034 0.000 2.570 28 K HA 0.351 4.671 4.320 0.000 0.000 0.256 28 K C -0.213 176.405 176.600 0.030 0.000 0.939 28 K CA -0.127 56.178 56.287 0.029 0.000 0.833 28 K CB 1.422 33.941 32.500 0.031 0.000 1.318 28 K HN 0.077 nan 8.250 nan 0.000 0.433 29 G N 2.123 110.935 108.800 0.020 0.000 2.762 29 G HA2 -0.018 3.942 3.960 0.000 0.000 0.209 29 G HA3 -0.018 3.942 3.960 0.000 0.000 0.209 29 G C -0.144 174.759 174.900 0.005 0.000 1.134 29 G CA -0.175 44.932 45.100 0.012 0.000 0.781 29 G HN 0.687 nan 8.290 nan 0.000 0.528 30 N N 1.139 119.845 118.700 0.010 0.000 2.949 30 N HA 0.538 5.278 4.740 0.000 0.000 0.243 30 N C -0.577 174.951 175.510 0.030 0.000 1.113 30 N CA -0.207 52.850 53.050 0.012 0.000 0.980 30 N CB 1.576 40.068 38.487 0.008 0.000 1.256 30 N HN 0.101 nan 8.380 nan 0.000 0.508 31 A N 2.140 124.983 122.820 0.037 0.000 2.374 31 A HA 0.632 4.952 4.320 0.000 0.000 0.317 31 A C -0.203 177.419 177.584 0.063 0.000 1.094 31 A CA -0.939 51.131 52.037 0.056 0.000 0.765 31 A CB 1.543 20.576 19.000 0.055 0.000 1.268 31 A HN 0.515 nan 8.150 nan 0.000 0.438 32 R N 1.472 122.032 120.500 0.100 0.000 2.207 32 R HA 0.343 4.683 4.340 0.000 0.000 0.334 32 R C -0.278 176.125 176.300 0.172 0.000 1.013 32 R CA -0.208 55.964 56.100 0.119 0.000 0.858 32 R CB 1.152 31.530 30.300 0.130 0.000 1.094 32 R HN 0.701 nan 8.270 nan 0.000 0.457 33 K N 1.227 121.644 120.400 0.028 0.000 2.374 33 K HA 0.178 4.498 4.320 0.000 0.000 0.202 33 K C -0.396 176.214 176.600 0.015 0.000 1.040 33 K CA 0.115 56.229 56.287 -0.288 0.000 1.085 33 K CB 1.237 33.380 32.500 -0.595 0.000 0.873 33 K HN 0.205 nan 8.250 nan 0.000 0.539 34 V N 2.141 122.158 119.914 0.171 0.000 2.482 34 V HA 0.362 4.482 4.120 0.000 0.000 0.295 34 V C -0.523 175.710 176.094 0.232 0.000 1.026 34 V CA -0.936 61.493 62.300 0.214 0.000 0.856 34 V CB 1.541 33.436 31.823 0.120 0.000 1.001 34 V HN 0.158 nan 8.190 nan 0.000 0.424 35 R N 3.179 123.864 120.500 0.309 0.000 2.832 35 R HA 0.716 5.056 4.340 0.000 0.000 0.271 35 R C -0.576 175.849 176.300 0.209 0.000 0.996 35 R CA -1.002 55.240 56.100 0.237 0.000 0.977 35 R CB 2.271 32.703 30.300 0.219 0.000 1.168 35 R HN 0.536 nan 8.270 nan 0.000 0.482 36 R N 1.503 122.090 120.500 0.144 0.000 2.265 36 R HA 0.409 4.749 4.340 0.000 0.000 0.319 36 R C -0.456 175.912 176.300 0.114 0.000 1.006 36 R CA -0.247 55.922 56.100 0.115 0.000 0.880 36 R CB 0.709 31.062 30.300 0.089 0.000 1.077 36 R HN 0.333 nan 8.270 nan 0.000 0.454 37 L N 1.892 123.185 121.223 0.116 0.000 2.256 37 L HA 0.380 4.720 4.340 0.000 0.000 0.261 37 L C -0.328 176.652 176.870 0.183 0.000 1.022 37 L CA -1.242 53.671 54.840 0.122 0.000 0.828 37 L CB 0.707 42.832 42.059 0.111 0.000 1.374 37 L HN 0.598 nan 8.230 nan 0.000 0.436 38 Y N 3.449 123.750 120.300 0.001 0.000 2.983 38 Y HA -0.310 4.240 4.550 0.000 0.000 0.185 38 Y C 0.818 176.711 175.900 -0.011 0.000 1.476 38 Y CA 0.889 58.977 58.100 -0.019 0.000 0.866 38 Y CB -1.259 37.180 38.460 -0.034 0.000 1.331 38 Y HN 0.777 nan 8.280 nan 0.000 0.403 39 N N 1.305 120.078 118.700 0.120 0.000 2.705 39 N HA -0.185 4.555 4.740 0.000 0.000 0.255 39 N C 0.864 176.441 175.510 0.112 0.000 1.008 39 N CA 2.060 55.170 53.050 0.100 0.000 0.742 39 N CB -1.170 37.380 38.487 0.104 0.000 0.906 39 N HN 1.775 nan 8.380 nan 0.000 0.541 40 G N 0.317 109.176 108.800 0.098 0.000 2.296 40 G HA2 -0.329 3.631 3.960 0.000 0.000 0.282 40 G HA3 -0.329 3.631 3.960 0.000 0.000 0.282 40 G C 1.000 175.945 174.900 0.074 0.000 1.014 40 G CA 1.026 46.174 45.100 0.080 0.000 0.812 40 G HN 0.583 nan 8.290 nan 0.000 0.508 41 K N -1.166 119.290 120.400 0.093 0.000 2.367 41 K HA 0.320 4.640 4.320 0.000 0.000 0.195 41 K C 0.639 177.243 176.600 0.006 0.000 1.060 41 K CA 0.400 56.706 56.287 0.032 0.000 1.022 41 K CB 1.180 33.675 32.500 -0.009 0.000 0.894 41 K HN 0.382 nan 8.250 nan 0.000 0.540 42 V N 4.128 124.076 119.914 0.058 0.000 2.398 42 V HA 0.280 4.400 4.120 0.000 0.000 0.282 42 V C -0.291 175.843 176.094 0.068 0.000 1.014 42 V CA -1.054 61.279 62.300 0.056 0.000 0.838 42 V CB 1.477 33.356 31.823 0.093 0.000 1.018 42 V HN 0.111 nan 8.190 nan 0.000 0.432 43 L N 2.745 123.999 121.223 0.051 0.000 2.331 43 L HA 0.984 5.324 4.340 0.000 0.000 0.278 43 L C 0.065 176.956 176.870 0.035 0.000 1.106 43 L CA 0.034 54.911 54.840 0.062 0.000 0.824 43 L CB 1.101 43.197 42.059 0.062 0.000 1.142 43 L HN 0.584 nan 8.230 nan 0.000 0.443 44 A N 2.407 125.266 122.820 0.065 0.000 2.469 44 A HA 0.934 5.254 4.320 0.000 0.000 0.299 44 A C -0.241 177.501 177.584 0.263 0.000 1.098 44 A CA -0.191 51.854 52.037 0.014 0.000 0.737 44 A CB 1.806 20.559 19.000 -0.412 0.000 1.312 44 A HN 1.000 nan 8.150 nan 0.000 0.414 45 G N -0.118 108.836 108.800 0.257 0.000 2.591 45 G HA2 0.720 4.680 3.960 0.000 0.000 0.306 45 G HA3 0.720 4.680 3.960 0.000 0.000 0.306 45 G C -0.903 174.248 174.900 0.418 0.000 1.334 45 G CA -0.496 44.791 45.100 0.312 0.000 0.981 45 G HN 1.302 nan 8.290 nan 0.000 0.491 46 F N -0.033 120.045 119.950 0.214 0.000 2.598 46 F HA 0.888 5.415 4.527 -0.000 0.000 0.327 46 F C -0.094 175.758 175.800 0.086 0.000 1.057 46 F CA -2.303 55.800 58.000 0.170 0.000 0.957 46 F CB 2.357 41.423 39.000 0.110 0.000 1.278 46 F HN 0.670 nan 8.300 nan 0.000 0.484 47 A N 1.694 124.576 122.820 0.102 0.000 2.943 47 A HA 0.814 5.134 4.320 0.000 0.000 0.327 47 A C -0.181 177.481 177.584 0.130 0.000 1.141 47 A CA 0.182 52.212 52.037 -0.012 0.000 0.773 47 A CB -0.179 18.820 19.000 -0.002 0.000 1.143 47 A HN 1.902 nan 8.150 nan 0.000 0.463 48 G N -0.331 108.602 108.800 0.222 0.000 2.335 48 G HA2 0.560 4.520 3.960 0.000 0.000 0.291 48 G HA3 0.560 4.520 3.960 0.000 0.000 0.291 48 G C 0.002 175.073 174.900 0.284 0.000 1.261 48 G CA 0.140 45.374 45.100 0.222 0.000 0.871 48 G HN 1.196 nan 8.290 nan 0.000 0.491 49 G N -0.320 108.581 108.800 0.169 0.000 2.365 49 G HA2 0.477 4.437 3.960 0.000 0.000 0.249 49 G HA3 0.477 4.437 3.960 0.000 0.000 0.249 49 G C 1.415 176.345 174.900 0.049 0.000 1.288 49 G CA 1.249 46.418 45.100 0.115 0.000 0.887 49 G HN 1.554 nan 8.290 nan 0.000 0.524 50 T N 0.870 115.442 114.554 0.031 0.000 2.699 50 T HA -0.244 4.106 4.350 0.000 0.000 0.268 50 T C 2.574 177.107 174.700 -0.278 0.000 1.036 50 T CA 1.934 63.861 62.100 -0.288 0.000 1.147 50 T CB -0.377 68.421 68.868 -0.116 0.000 0.862 50 T HN 0.729 nan 8.240 nan 0.000 0.446 51 A N 2.408 125.151 122.820 -0.128 0.000 1.865 51 A HA -0.182 4.138 4.320 0.000 0.000 0.217 51 A C 2.283 179.813 177.584 -0.091 0.000 1.191 51 A CA 1.936 53.911 52.037 -0.103 0.000 0.623 51 A CB -1.046 17.904 19.000 -0.084 0.000 0.826 51 A HN 0.562 nan 8.150 nan 0.000 0.444 52 D N -0.063 120.289 120.400 -0.080 0.000 2.133 52 D HA -0.160 4.480 4.640 0.000 0.000 0.195 52 D C 2.266 178.493 176.300 -0.122 0.000 0.997 52 D CA 1.686 55.645 54.000 -0.068 0.000 0.840 52 D CB -0.317 40.480 40.800 -0.006 0.000 0.947 52 D HN 0.452 nan 8.370 nan 0.000 0.452 53 A N 0.813 123.496 122.820 -0.229 0.000 1.841 53 A HA -0.182 4.138 4.320 0.000 0.000 0.214 53 A C 2.122 179.488 177.584 -0.363 0.000 1.195 53 A CA 1.007 52.806 52.037 -0.396 0.000 0.611 53 A CB -1.147 17.194 19.000 -1.099 0.000 0.835 53 A HN 0.181 nan 8.150 nan 0.000 0.443 54 F N 1.552 121.173 119.950 -0.548 0.000 2.115 54 F HA -0.220 4.307 4.527 0.000 0.000 0.300 54 F C 2.563 178.284 175.800 -0.131 0.000 1.092 54 F CA 2.282 60.076 58.000 -0.345 0.000 1.245 54 F CB -0.788 38.040 39.000 -0.287 0.000 0.995 54 F HN 0.227 nan 8.300 nan 0.000 0.481 55 T N 0.586 115.232 114.554 0.153 0.000 2.803 55 T HA -0.162 4.188 4.350 0.000 0.000 0.269 55 T C 2.086 176.801 174.700 0.025 0.000 1.052 55 T CA 1.544 63.695 62.100 0.084 0.000 1.136 55 T CB -0.305 68.555 68.868 -0.013 0.000 0.864 55 T HN 0.238 nan 8.240 nan 0.000 0.467 56 L N -0.969 120.250 121.223 -0.007 0.000 2.416 56 L HA 0.197 4.537 4.340 0.000 0.000 0.216 56 L C 1.902 178.852 176.870 0.134 0.000 1.098 56 L CA 0.333 55.150 54.840 -0.039 0.000 0.840 56 L CB -0.188 41.733 42.059 -0.230 0.000 0.981 56 L HN 0.178 nan 8.230 nan 0.000 0.462 57 F N 0.641 120.506 119.950 -0.141 0.000 2.163 57 F HA -0.146 4.381 4.527 0.000 0.000 0.297 57 F C 2.593 178.351 175.800 -0.070 0.000 1.094 57 F CA 1.195 59.121 58.000 -0.122 0.000 1.290 57 F CB -0.335 38.491 39.000 -0.290 0.000 1.017 57 F HN 0.105 nan 8.300 nan 0.000 0.483 58 E N 0.018 120.267 120.200 0.082 0.000 2.106 58 E HA -0.211 4.139 4.350 0.000 0.000 0.192 58 E C 2.134 178.769 176.600 0.058 0.000 0.984 58 E CA 0.758 57.187 56.400 0.048 0.000 0.806 58 E CB -0.218 29.551 29.700 0.115 0.000 0.750 58 E HN 0.257 nan 8.360 nan 0.000 0.458 59 L N 0.188 121.456 121.223 0.076 0.000 2.376 59 L HA -0.018 4.322 4.340 0.000 0.000 0.219 59 L C 1.683 178.622 176.870 0.114 0.000 1.133 59 L CA 1.156 56.036 54.840 0.066 0.000 0.816 59 L CB -0.351 41.731 42.059 0.039 0.000 0.933 59 L HN 0.186 nan 8.230 nan 0.000 0.449 60 F N -0.447 119.481 119.950 -0.036 0.000 2.512 60 F HA 0.025 4.552 4.527 0.000 0.000 0.296 60 F C 2.203 178.006 175.800 0.006 0.000 1.110 60 F CA 0.693 58.675 58.000 -0.030 0.000 1.446 60 F CB 0.061 38.997 39.000 -0.107 0.000 1.092 60 F HN 0.119 nan 8.300 nan 0.000 0.554 61 E N 0.556 120.745 120.200 -0.019 0.000 2.047 61 E HA -0.174 4.176 4.350 0.000 0.000 0.191 61 E C 2.298 178.813 176.600 -0.142 0.000 0.987 61 E CA 1.076 57.412 56.400 -0.106 0.000 0.799 61 E CB -0.370 29.275 29.700 -0.092 0.000 0.752 61 E HN 0.455 nan 8.360 nan 0.000 0.449 62 R N 0.926 121.374 120.500 -0.088 0.000 2.080 62 R HA -0.102 4.238 4.340 0.000 0.000 0.236 62 R C 2.289 178.533 176.300 -0.093 0.000 1.137 62 R CA 1.184 57.236 56.100 -0.080 0.000 0.943 62 R CB -0.213 30.065 30.300 -0.037 0.000 0.846 62 R HN -0.029 nan 8.270 nan 0.000 0.431 63 K N 0.911 121.262 120.400 -0.081 0.000 2.209 63 K HA -0.086 4.234 4.320 0.000 0.000 0.204 63 K C 1.939 178.489 176.600 -0.083 0.000 1.048 63 K CA 0.904 57.160 56.287 -0.052 0.000 0.940 63 K CB -0.212 32.304 32.500 0.027 0.000 0.729 63 K HN 0.275 nan 8.250 nan 0.000 0.451 64 L N 0.895 121.993 121.223 -0.208 0.000 2.610 64 L HA -0.072 4.268 4.340 0.000 0.000 0.232 64 L C 1.841 178.740 176.870 0.049 0.000 1.149 64 L CA 0.513 55.281 54.840 -0.121 0.000 0.872 64 L CB 0.109 42.099 42.059 -0.115 0.000 0.992 64 L HN 0.087 nan 8.230 nan 0.000 0.447 65 E N -0.603 119.570 120.200 -0.045 0.000 2.162 65 E HA -0.011 4.339 4.350 0.000 0.000 0.193 65 E C 2.169 178.693 176.600 -0.127 0.000 0.953 65 E CA 0.501 56.866 56.400 -0.057 0.000 0.849 65 E CB 0.056 29.695 29.700 -0.101 0.000 0.810 65 E HN 0.313 nan 8.360 nan 0.000 0.470 66 M N 0.853 120.304 119.600 -0.248 0.000 2.260 66 M HA -0.116 4.364 4.480 0.000 0.000 0.261 66 M C 0.583 176.526 176.300 -0.596 0.000 1.066 66 M CA 1.422 56.445 55.300 -0.461 0.000 1.082 66 M CB -0.946 31.253 32.600 -0.670 0.000 1.388 66 M HN -0.015 nan 8.290 nan 0.000 0.419 67 H N -0.251 118.829 119.070 0.016 0.000 2.622 67 H HA 0.350 4.906 4.556 0.000 0.000 0.363 67 H C -0.306 175.032 175.328 0.017 0.000 1.151 67 H CA -0.651 55.433 56.048 0.059 0.000 1.184 67 H CB 0.700 30.516 29.762 0.089 0.000 1.643 67 H HN 0.148 nan 8.280 nan 0.000 0.531 68 Q N 1.149 121.017 119.800 0.115 0.000 2.442 68 Q HA 0.080 4.420 4.340 0.000 0.000 0.244 68 Q C 0.897 176.615 176.000 -0.470 0.000 1.302 68 Q CA 0.359 56.063 55.803 -0.165 0.000 0.889 68 Q CB -0.197 28.431 28.738 -0.183 0.000 1.578 68 Q HN 1.024 nan 8.270 nan 0.000 0.526 69 G N 2.225 110.875 108.800 -0.250 0.000 2.393 69 G HA2 -0.285 3.675 3.960 0.000 0.000 0.304 69 G HA3 -0.285 3.675 3.960 0.000 0.000 0.304 69 G C -0.095 174.600 174.900 -0.341 0.000 0.977 69 G CA 0.157 45.027 45.100 -0.384 0.000 0.803 69 G HN 0.696 nan 8.290 nan 0.000 0.511 70 H N -0.352 118.679 119.070 -0.064 0.000 3.157 70 H HA 0.212 4.768 4.556 0.000 0.000 0.260 70 H C 1.592 176.898 175.328 -0.037 0.000 1.232 70 H CA -0.096 55.925 56.048 -0.045 0.000 1.488 70 H CB 0.831 30.580 29.762 -0.022 0.000 1.548 70 H HN 0.196 nan 8.280 nan 0.000 0.487 71 L N 4.144 125.411 121.223 0.074 0.000 2.010 71 L HA -0.271 4.069 4.340 0.000 0.000 0.219 71 L C 2.147 179.133 176.870 0.194 0.000 1.077 71 L CA 1.567 56.492 54.840 0.142 0.000 0.773 71 L CB -0.631 41.502 42.059 0.123 0.000 0.892 71 L HN 0.480 nan 8.230 nan 0.000 0.436 72 L N -0.566 120.728 121.223 0.119 0.000 2.017 72 L HA -0.235 4.105 4.340 0.000 0.000 0.208 72 L C 2.499 179.400 176.870 0.051 0.000 1.073 72 L CA 1.916 56.803 54.840 0.079 0.000 0.745 72 L CB -0.719 41.356 42.059 0.026 0.000 0.894 72 L HN 0.274 nan 8.230 nan 0.000 0.432 73 K N -0.909 119.490 120.400 -0.002 0.000 2.032 73 K HA -0.148 4.172 4.320 0.000 0.000 0.209 73 K C 2.015 178.554 176.600 -0.101 0.000 1.048 73 K CA 1.828 58.027 56.287 -0.147 0.000 0.927 73 K CB -0.356 31.994 32.500 -0.250 0.000 0.712 73 K HN 0.344 nan 8.250 nan 0.000 0.441 74 S N 1.006 116.726 115.700 0.034 0.000 2.368 74 S HA -0.163 4.307 4.470 0.000 0.000 0.225 74 S C 2.135 176.933 174.600 0.330 0.000 1.030 74 S CA 1.213 59.457 58.200 0.072 0.000 0.999 74 S CB -0.293 62.718 63.200 -0.314 0.000 0.844 74 S HN 0.439 nan 8.310 nan 0.000 0.459 75 A N 2.181 125.285 122.820 0.472 0.000 1.835 75 A HA -0.068 4.252 4.320 0.000 0.000 0.215 75 A C 2.499 180.217 177.584 0.224 0.000 1.199 75 A CA 1.902 54.200 52.037 0.433 0.000 0.615 75 A CB -1.439 17.700 19.000 0.232 0.000 0.838 75 A HN 0.608 nan 8.150 nan 0.000 0.444 76 V N -1.965 118.025 119.914 0.126 0.000 2.439 76 V HA -0.298 3.822 4.120 0.000 0.000 0.253 76 V C 2.027 178.175 176.094 0.091 0.000 1.074 76 V CA 2.600 64.944 62.300 0.073 0.000 1.076 76 V CB -0.988 30.847 31.823 0.018 0.000 0.664 76 V HN 0.489 nan 8.190 nan 0.000 0.461 77 E N 0.320 120.587 120.200 0.111 0.000 2.028 77 E HA -0.116 4.234 4.350 0.000 0.000 0.190 77 E C 2.127 178.832 176.600 0.175 0.000 0.984 77 E CA 1.506 57.985 56.400 0.131 0.000 0.800 77 E CB -0.551 29.246 29.700 0.162 0.000 0.758 77 E HN 0.598 nan 8.360 nan 0.000 0.448 78 L N 1.392 122.757 121.223 0.237 0.000 1.997 78 L HA -0.192 4.148 4.340 0.000 0.000 0.216 78 L C 2.193 179.234 176.870 0.285 0.000 1.074 78 L CA 2.591 57.589 54.840 0.263 0.000 0.763 78 L CB -1.060 41.199 42.059 0.332 0.000 0.890 78 L HN 0.069 nan 8.230 nan 0.000 0.434 79 A N -1.101 121.880 122.820 0.268 0.000 2.070 79 A HA -0.200 4.120 4.320 0.000 0.000 0.220 79 A C 2.340 180.023 177.584 0.165 0.000 1.159 79 A CA 1.634 53.814 52.037 0.238 0.000 0.656 79 A CB -0.643 18.426 19.000 0.115 0.000 0.800 79 A HN 0.459 nan 8.150 nan 0.000 0.453 80 K N -0.239 120.245 120.400 0.140 0.000 2.217 80 K HA -0.110 4.210 4.320 0.000 0.000 0.202 80 K C 0.601 177.273 176.600 0.121 0.000 1.051 80 K CA 1.437 57.786 56.287 0.102 0.000 0.952 80 K CB -0.142 32.408 32.500 0.083 0.000 0.736 80 K HN 0.399 nan 8.250 nan 0.000 0.453 81 D N -0.953 119.544 120.400 0.163 0.000 2.323 81 D HA -0.090 4.550 4.640 0.000 0.000 0.218 81 D C 1.456 177.892 176.300 0.226 0.000 0.973 81 D CA 0.195 54.289 54.000 0.158 0.000 0.890 81 D CB -0.307 40.573 40.800 0.132 0.000 1.011 81 D HN 0.183 nan 8.370 nan 0.000 0.499 82 W N 2.469 123.797 121.300 0.046 0.000 2.331 82 W HA -0.126 4.534 4.660 0.000 0.000 0.291 82 W C 2.073 178.610 176.519 0.031 0.000 1.214 82 W CA 1.198 58.567 57.345 0.041 0.000 1.228 82 W CB -0.304 29.180 29.460 0.040 0.000 1.135 82 W HN -0.052 nan 8.180 nan 0.000 0.537 83 R N -0.520 120.121 120.500 0.234 0.000 2.189 83 R HA -0.048 4.292 4.340 0.000 0.000 0.203 83 R C 2.492 178.847 176.300 0.092 0.000 1.012 83 R CA 1.875 58.028 56.100 0.088 0.000 1.015 83 R CB -0.227 30.074 30.300 0.002 0.000 0.938 83 R HN 0.170 nan 8.270 nan 0.000 0.472 84 T N -2.265 112.352 114.554 0.104 0.000 2.939 84 T HA -0.010 4.340 4.350 0.000 0.000 0.254 84 T C 0.820 175.569 174.700 0.082 0.000 1.041 84 T CA 0.145 62.292 62.100 0.078 0.000 1.142 84 T CB -0.192 68.717 68.868 0.068 0.000 0.874 84 T HN -0.030 nan 8.240 nan 0.000 0.452 85 D N 2.535 122.997 120.400 0.103 0.000 2.382 85 D HA 0.035 4.675 4.640 0.000 0.000 0.259 85 D C 1.566 177.922 176.300 0.092 0.000 1.224 85 D CA -0.219 53.833 54.000 0.086 0.000 0.894 85 D CB 1.001 41.851 40.800 0.084 0.000 1.127 85 D HN 0.518 nan 8.370 nan 0.000 0.487 86 R N 3.575 124.115 120.500 0.067 0.000 2.159 86 R HA -0.148 4.192 4.340 0.000 0.000 0.237 86 R C 1.599 177.938 176.300 0.066 0.000 1.131 86 R CA 1.517 57.655 56.100 0.063 0.000 0.982 86 R CB -0.251 30.076 30.300 0.044 0.000 0.868 86 R HN 0.292 nan 8.270 nan 0.000 0.453 87 A N 1.043 123.896 122.820 0.055 0.000 1.970 87 A HA 0.052 4.372 4.320 0.000 0.000 0.216 87 A C 1.985 179.599 177.584 0.051 0.000 1.170 87 A CA 0.640 52.702 52.037 0.042 0.000 0.645 87 A CB -0.070 18.944 19.000 0.023 0.000 0.816 87 A HN 0.227 nan 8.150 nan 0.000 0.447 88 L N -0.415 120.853 121.223 0.074 0.000 2.179 88 L HA 0.042 4.382 4.340 0.000 0.000 0.208 88 L C 2.294 179.334 176.870 0.282 0.000 1.096 88 L CA 1.218 56.103 54.840 0.076 0.000 0.779 88 L CB -0.507 41.595 42.059 0.071 0.000 0.922 88 L HN 0.268 nan 8.230 nan 0.000 0.443 89 R N -0.262 120.411 120.500 0.288 0.000 2.339 89 R HA -0.054 4.286 4.340 0.000 0.000 0.199 89 R C 1.561 177.984 176.300 0.205 0.000 1.018 89 R CA 0.266 56.534 56.100 0.281 0.000 1.036 89 R CB -0.025 30.367 30.300 0.153 0.000 0.899 89 R HN 0.309 nan 8.270 nan 0.000 0.473 90 K N 0.385 120.882 120.400 0.162 0.000 2.137 90 K HA 0.023 4.343 4.320 0.000 0.000 0.202 90 K C 0.485 177.163 176.600 0.129 0.000 1.052 90 K CA 0.604 56.956 56.287 0.109 0.000 0.961 90 K CB 0.002 32.541 32.500 0.066 0.000 0.741 90 K HN 0.028 nan 8.250 nan 0.000 0.452 91 L N 2.677 123.994 121.223 0.156 0.000 2.325 91 L HA 0.156 4.496 4.340 0.000 0.000 0.284 91 L C 0.166 177.246 176.870 0.350 0.000 1.089 91 L CA 0.421 55.353 54.840 0.152 0.000 0.836 91 L CB 0.228 42.280 42.059 -0.011 0.000 1.184 91 L HN -0.039 nan 8.230 nan 0.000 0.444 92 E N 2.654 123.010 120.200 0.261 0.000 2.175 92 E HA 0.819 5.169 4.350 0.000 0.000 0.278 92 E C -0.508 176.267 176.600 0.293 0.000 0.969 92 E CA -0.514 56.057 56.400 0.284 0.000 0.796 92 E CB 1.848 31.633 29.700 0.143 0.000 1.104 92 E HN 0.746 nan 8.360 nan 0.000 0.395 93 A N 3.104 126.161 122.820 0.396 0.000 2.490 93 A HA 0.556 4.876 4.320 0.000 0.000 0.292 93 A C -1.695 176.101 177.584 0.354 0.000 1.047 93 A CA -0.796 51.449 52.037 0.347 0.000 0.632 93 A CB 1.286 20.501 19.000 0.359 0.000 1.323 93 A HN 0.441 nan 8.150 nan 0.000 0.448 94 M N 0.633 120.398 119.600 0.274 0.000 2.535 94 M HA 0.653 5.133 4.480 0.000 0.000 0.314 94 M C -1.303 175.147 176.300 0.250 0.000 1.153 94 M CA -0.363 55.055 55.300 0.197 0.000 0.924 94 M CB 1.183 33.833 32.600 0.084 0.000 1.710 94 M HN 0.613 nan 8.290 nan 0.000 0.451 95 L N 3.502 124.845 121.223 0.201 0.000 2.408 95 L HA 0.667 5.007 4.340 0.000 0.000 0.268 95 L C -0.995 175.892 176.870 0.028 0.000 0.986 95 L CA -0.587 54.341 54.840 0.148 0.000 0.820 95 L CB 2.692 44.821 42.059 0.118 0.000 1.303 95 L HN 0.605 nan 8.230 nan 0.000 0.411 96 I N 3.475 124.047 120.570 0.002 0.000 2.466 96 I HA 0.506 4.676 4.170 0.000 0.000 0.289 96 I C -0.752 175.311 176.117 -0.091 0.000 1.026 96 I CA -0.877 60.401 61.300 -0.037 0.000 1.078 96 I CB 2.313 40.310 38.000 -0.005 0.000 1.249 96 I HN 0.277 nan 8.210 nan 0.000 0.429 97 V N 2.877 122.720 119.914 -0.118 0.000 2.789 97 V HA 1.021 5.141 4.120 0.000 0.000 0.311 97 V C -0.470 175.600 176.094 -0.040 0.000 1.073 97 V CA -0.510 61.718 62.300 -0.121 0.000 0.921 97 V CB 1.566 33.250 31.823 -0.232 0.000 1.009 97 V HN 0.816 nan 8.190 nan 0.000 0.426 98 A N 2.704 125.518 122.820 -0.011 0.000 2.587 98 A HA 0.964 5.284 4.320 0.000 0.000 0.293 98 A C -0.507 177.085 177.584 0.013 0.000 1.087 98 A CA 0.161 52.201 52.037 0.005 0.000 0.692 98 A CB 2.153 21.154 19.000 0.003 0.000 1.291 98 A HN 1.154 nan 8.150 nan 0.000 0.407 99 D N -0.709 119.694 120.400 0.006 0.000 2.757 99 D HA 0.288 4.928 4.640 0.000 0.000 0.142 99 D C 0.747 177.040 176.300 -0.012 0.000 1.491 99 D CA 0.733 54.728 54.000 -0.008 0.000 1.531 99 D CB 0.336 41.116 40.800 -0.034 0.000 1.709 99 D HN 0.425 nan 8.370 nan 0.000 0.246 100 E N -1.487 118.705 120.200 -0.014 0.000 2.560 100 E HA 0.223 4.573 4.350 0.000 0.000 0.190 100 E C 0.828 177.425 176.600 -0.005 0.000 0.956 100 E CA 0.295 56.688 56.400 -0.011 0.000 1.515 100 E CB 0.584 30.271 29.700 -0.022 0.000 1.930 100 E HN 0.096 nan 8.360 nan 0.000 0.939 101 K N 0.118 120.517 120.400 -0.002 0.000 2.474 101 K HA 0.188 4.508 4.320 0.000 0.000 0.204 101 K C -0.496 176.108 176.600 0.008 0.000 1.220 101 K CA 0.545 56.835 56.287 0.005 0.000 0.966 101 K CB 0.860 33.367 32.500 0.012 0.000 1.049 101 K HN 0.136 nan 8.250 nan 0.000 0.554 102 E N -0.848 119.358 120.200 0.009 0.000 2.416 102 E HA 0.315 4.665 4.350 0.000 0.000 0.280 102 E C -1.470 175.135 176.600 0.009 0.000 1.055 102 E CA -1.029 55.376 56.400 0.009 0.000 0.825 102 E CB 1.587 31.295 29.700 0.014 0.000 1.312 102 E HN -0.154 nan 8.360 nan 0.000 0.452 103 S N 0.471 116.172 115.700 0.003 0.000 2.566 103 S HA 0.752 5.222 4.470 0.000 0.000 0.298 103 S C -0.719 173.876 174.600 -0.008 0.000 1.083 103 S CA -0.657 57.540 58.200 -0.004 0.000 0.978 103 S CB 0.857 64.052 63.200 -0.009 0.000 1.073 103 S HN 0.439 nan 8.310 nan 0.000 0.491 104 L N 1.480 122.692 121.223 -0.019 0.000 2.491 104 L HA 0.661 5.001 4.340 0.000 0.000 0.254 104 L C -1.430 175.414 176.870 -0.043 0.000 1.048 104 L CA -0.754 54.071 54.840 -0.026 0.000 0.855 104 L CB 1.666 43.716 42.059 -0.015 0.000 1.466 104 L HN 0.516 nan 8.230 nan 0.000 0.409 105 I N 1.616 122.163 120.570 -0.037 0.000 2.499 105 I HA 0.397 4.567 4.170 0.000 0.000 0.288 105 I C -1.346 174.756 176.117 -0.026 0.000 1.048 105 I CA -0.396 60.884 61.300 -0.033 0.000 1.062 105 I CB 2.370 40.353 38.000 -0.029 0.000 1.238 105 I HN 0.284 nan 8.210 nan 0.000 0.426 106 I N 5.415 125.983 120.570 -0.003 0.000 2.354 106 I HA 0.374 4.544 4.170 0.000 0.000 0.292 106 I C 0.399 176.526 176.117 0.017 0.000 0.989 106 I CA -0.186 61.142 61.300 0.045 0.000 1.188 106 I CB 1.854 39.931 38.000 0.129 0.000 1.342 106 I HN 0.511 nan 8.210 nan 0.000 0.457 107 T N 0.925 115.368 114.554 -0.186 0.000 2.885 107 T HA 0.539 4.889 4.350 0.000 0.000 0.285 107 T C 0.960 175.026 174.700 -1.056 0.000 1.019 107 T CA -0.673 61.141 62.100 -0.477 0.000 1.010 107 T CB 1.733 70.424 68.868 -0.293 0.000 1.022 107 T HN 0.706 nan 8.240 nan 0.000 0.466 108 G N 1.143 108.926 108.800 -1.694 0.000 2.882 108 G HA2 0.241 4.201 3.960 0.000 0.000 0.206 108 G HA3 0.241 4.201 3.960 0.000 0.000 0.206 108 G C 0.785 175.161 174.900 -0.873 0.000 1.155 108 G CA 0.554 44.344 45.100 -2.183 0.000 0.800 108 G HN 0.905 nan 8.290 nan 0.000 0.524 109 I N -3.398 116.837 120.570 -0.557 0.000 4.761 109 I HA 0.544 4.714 4.170 0.000 0.000 0.247 109 I C 2.320 178.308 176.117 -0.216 0.000 0.760 109 I CA -0.026 61.096 61.300 -0.296 0.000 2.578 109 I CB -0.601 37.273 38.000 -0.210 0.000 1.478 109 I HN -0.102 nan 8.210 nan 0.000 0.507 110 G N 0.845 109.546 108.800 -0.165 0.000 2.957 110 G HA2 -0.117 3.843 3.960 0.000 0.000 0.207 110 G HA3 -0.117 3.843 3.960 0.000 0.000 0.207 110 G C 0.081 174.916 174.900 -0.107 0.000 1.389 110 G CA 1.935 46.967 45.100 -0.114 0.000 0.796 110 G HN 0.850 nan 8.290 nan 0.000 0.704 111 D N -3.576 116.763 120.400 -0.102 0.000 3.105 111 D HA -0.036 4.604 4.640 0.000 0.000 0.297 111 D C -0.117 176.154 176.300 -0.049 0.000 1.148 111 D CA -0.171 53.788 54.000 -0.069 0.000 0.721 111 D CB 0.141 40.918 40.800 -0.038 0.000 1.295 111 D HN 0.392 nan 8.370 nan 0.000 0.457 112 V N 0.176 120.077 119.914 -0.021 0.000 3.014 112 V HA 0.029 4.149 4.120 0.000 0.000 0.277 112 V C 0.403 176.484 176.094 -0.022 0.000 1.455 112 V CA 0.527 62.819 62.300 -0.013 0.000 1.467 112 V CB 0.000 31.827 31.823 0.007 0.000 0.913 112 V HN 0.358 nan 8.190 nan 0.000 0.529 113 V N 4.807 124.708 119.914 -0.023 0.000 2.668 113 V HA 0.365 4.485 4.120 0.000 0.000 0.304 113 V C -0.278 175.805 176.094 -0.019 0.000 1.071 113 V CA -0.736 61.550 62.300 -0.024 0.000 0.894 113 V CB 1.837 33.641 31.823 -0.031 0.000 1.008 113 V HN 0.959 nan 8.190 nan 0.000 0.425 114 Q N 4.198 123.989 119.800 -0.017 0.000 2.226 114 Q HA 0.520 4.860 4.340 0.000 0.000 0.256 114 Q C -2.461 173.530 176.000 -0.015 0.000 0.962 114 Q CA -1.768 54.027 55.803 -0.013 0.000 0.887 114 Q CB 1.884 30.616 28.738 -0.010 0.000 1.282 114 Q HN 0.464 nan 8.270 nan 0.000 0.449 115 P HA 0.018 nan 4.420 nan 0.000 0.273 115 P C -0.610 176.683 177.300 -0.013 0.000 1.250 115 P CA -0.114 62.977 63.100 -0.014 0.000 0.793 115 P CB 0.660 32.352 31.700 -0.013 0.000 1.011 116 E N 0.031 120.223 120.200 -0.013 0.000 3.188 116 E HA 0.125 4.475 4.350 0.000 0.000 0.262 116 E C 0.713 177.308 176.600 -0.009 0.000 1.341 116 E CA -0.174 56.220 56.400 -0.011 0.000 1.140 116 E CB -0.166 29.528 29.700 -0.011 0.000 1.306 116 E HN 0.258 nan 8.360 nan 0.000 0.694 117 E N 0.393 120.588 120.200 -0.008 0.000 2.520 117 E HA -0.057 4.293 4.350 0.000 0.000 0.201 117 E C 0.045 176.641 176.600 -0.006 0.000 1.122 117 E CA 0.594 56.990 56.400 -0.006 0.000 0.896 117 E CB -0.374 29.323 29.700 -0.006 0.000 0.891 117 E HN 0.399 nan 8.360 nan 0.000 0.533 118 D N -1.629 118.767 120.400 -0.007 0.000 2.388 118 D HA -0.037 4.603 4.640 0.000 0.000 0.208 118 D C -0.002 176.294 176.300 -0.008 0.000 1.035 118 D CA -0.142 53.853 54.000 -0.007 0.000 0.875 118 D CB 0.155 40.950 40.800 -0.009 0.000 0.984 118 D HN -0.244 nan 8.370 nan 0.000 0.508 119 Q N -0.110 119.685 119.800 -0.009 0.000 2.459 119 Q HA -0.131 4.209 4.340 0.000 0.000 0.314 119 Q C -0.832 175.161 176.000 -0.012 0.000 1.432 119 Q CA 0.668 56.465 55.803 -0.009 0.000 0.823 119 Q CB -1.776 26.958 28.738 -0.006 0.000 1.124 119 Q HN 0.602 nan 8.270 nan 0.000 0.392 120 I N 0.549 121.109 120.570 -0.016 0.000 2.656 120 I HA 0.550 4.720 4.170 0.000 0.000 0.292 120 I C -0.112 175.990 176.117 -0.024 0.000 1.144 120 I CA -0.748 60.540 61.300 -0.021 0.000 1.038 120 I CB 2.025 40.012 38.000 -0.021 0.000 1.244 120 I HN 0.062 nan 8.210 nan 0.000 0.420 121 L N 4.710 125.916 121.223 -0.028 0.000 2.434 121 L HA 0.920 5.260 4.340 0.000 0.000 0.260 121 L C -0.824 176.023 176.870 -0.038 0.000 0.983 121 L CA -0.654 54.167 54.840 -0.031 0.000 0.820 121 L CB 2.327 44.370 42.059 -0.028 0.000 1.361 121 L HN 0.725 nan 8.230 nan 0.000 0.410 122 A N 2.994 125.788 122.820 -0.042 0.000 2.547 122 A HA 0.899 5.219 4.320 0.000 0.000 0.297 122 A C -1.190 176.362 177.584 -0.053 0.000 1.056 122 A CA -0.449 51.557 52.037 -0.051 0.000 0.688 122 A CB 1.891 20.855 19.000 -0.058 0.000 1.282 122 A HN 0.707 nan 8.150 nan 0.000 0.400 123 I N -1.307 119.232 120.570 -0.052 0.000 3.264 123 I HA 0.983 5.153 4.170 0.000 0.000 0.315 123 I C 0.278 176.362 176.117 -0.055 0.000 1.154 123 I CA -0.601 60.670 61.300 -0.048 0.000 0.962 123 I CB 2.125 40.112 38.000 -0.022 0.000 1.265 123 I HN 2.074 nan 8.210 nan 0.000 0.463 124 G N 1.827 110.597 108.800 -0.050 0.000 2.663 124 G HA2 -0.124 3.836 3.960 0.000 0.000 0.686 124 G HA3 -0.124 3.836 3.960 0.000 0.000 0.686 124 G C 0.348 175.211 174.900 -0.061 0.000 1.246 124 G CA -0.004 45.068 45.100 -0.046 0.000 0.795 124 G HN 1.649 nan 8.290 nan 0.000 0.627 125 S N -0.383 115.300 115.700 -0.028 0.000 2.400 125 S HA -0.064 4.406 4.470 0.000 0.000 0.234 125 S C 2.334 176.877 174.600 -0.094 0.000 1.049 125 S CA 2.312 60.505 58.200 -0.012 0.000 1.039 125 S CB -0.330 62.939 63.200 0.115 0.000 0.856 125 S HN 2.280 nan 8.310 nan 0.000 0.465 126 G N 0.084 108.856 108.800 -0.046 0.000 3.088 126 G HA2 0.440 4.400 3.960 0.000 0.000 0.217 126 G HA3 0.440 4.400 3.960 0.000 0.000 0.217 126 G C 1.163 175.944 174.900 -0.197 0.000 1.159 126 G CA 0.264 45.320 45.100 -0.073 0.000 0.760 126 G HN 0.632 nan 8.290 nan 0.000 0.550 127 G N 1.965 110.657 108.800 -0.181 0.000 2.599 127 G HA2 -0.346 3.614 3.960 0.000 0.000 0.219 127 G HA3 -0.346 3.614 3.960 0.000 0.000 0.219 127 G C 1.660 176.456 174.900 -0.175 0.000 1.193 127 G CA 1.081 46.094 45.100 -0.146 0.000 0.778 127 G HN 0.419 nan 8.290 nan 0.000 0.589 128 N N -0.073 118.457 118.700 -0.283 0.000 2.348 128 N HA -0.104 4.636 4.740 0.000 0.000 0.185 128 N C 1.843 177.283 175.510 -0.117 0.000 1.019 128 N CA 1.175 54.093 53.050 -0.221 0.000 0.880 128 N CB -0.267 38.068 38.487 -0.253 0.000 0.965 128 N HN 0.454 nan 8.380 nan 0.000 0.437 129 Y N 0.901 121.196 120.300 -0.008 0.000 2.206 129 Y HA 0.129 4.679 4.550 0.000 0.000 0.292 129 Y C 2.502 178.389 175.900 -0.022 0.000 1.123 129 Y CA 0.148 58.242 58.100 -0.011 0.000 1.142 129 Y CB -1.033 37.425 38.460 -0.004 0.000 1.006 129 Y HN -0.026 nan 8.280 nan 0.000 0.518 130 A N 0.175 123.053 122.820 0.097 0.000 1.933 130 A HA -0.154 4.166 4.320 0.000 0.000 0.218 130 A C 2.245 179.827 177.584 -0.003 0.000 1.175 130 A CA 1.572 53.621 52.037 0.020 0.000 0.628 130 A CB -1.094 17.889 19.000 -0.029 0.000 0.814 130 A HN 0.394 nan 8.150 nan 0.000 0.444 131 L N 0.203 121.418 121.223 -0.013 0.000 2.012 131 L HA -0.138 4.202 4.340 0.000 0.000 0.210 131 L C 2.443 179.313 176.870 -0.001 0.000 1.073 131 L CA 2.757 57.586 54.840 -0.019 0.000 0.748 131 L CB -0.891 41.148 42.059 -0.032 0.000 0.891 131 L HN 0.286 nan 8.230 nan 0.000 0.431 132 S N -0.026 115.687 115.700 0.023 0.000 2.368 132 S HA -0.153 4.317 4.470 0.000 0.000 0.225 132 S C 2.083 176.696 174.600 0.022 0.000 1.030 132 S CA 1.141 59.360 58.200 0.031 0.000 0.999 132 S CB -0.712 62.526 63.200 0.065 0.000 0.844 132 S HN 0.708 nan 8.310 nan 0.000 0.459 133 A N 1.857 124.692 122.820 0.024 0.000 1.858 133 A HA 0.109 4.429 4.320 0.000 0.000 0.216 133 A C 2.392 179.973 177.584 -0.005 0.000 1.190 133 A CA 1.779 53.821 52.037 0.008 0.000 0.617 133 A CB -1.338 17.665 19.000 0.004 0.000 0.827 133 A HN 0.509 nan 8.150 nan 0.000 0.443 134 A N -0.108 122.704 122.820 -0.014 0.000 1.849 134 A HA -0.238 4.082 4.320 0.000 0.000 0.217 134 A C 2.195 179.771 177.584 -0.012 0.000 1.202 134 A CA 1.844 53.869 52.037 -0.021 0.000 0.629 134 A CB -0.698 18.284 19.000 -0.030 0.000 0.834 134 A HN 0.536 nan 8.150 nan 0.000 0.447 135 R N -0.714 119.780 120.500 -0.009 0.000 2.154 135 R HA -0.210 4.130 4.340 0.000 0.000 0.248 135 R C 2.308 178.605 176.300 -0.004 0.000 1.155 135 R CA 1.310 57.406 56.100 -0.006 0.000 0.979 135 R CB -0.466 29.831 30.300 -0.005 0.000 0.869 135 R HN 0.584 nan 8.270 nan 0.000 0.452 136 A N 0.714 123.533 122.820 -0.002 0.000 1.874 136 A HA -0.023 4.297 4.320 0.000 0.000 0.214 136 A C 2.128 179.711 177.584 -0.002 0.000 1.189 136 A CA 0.604 52.641 52.037 -0.000 0.000 0.615 136 A CB -0.317 18.684 19.000 0.002 0.000 0.830 136 A HN 0.149 nan 8.150 nan 0.000 0.443 137 L N -0.591 120.630 121.223 -0.004 0.000 2.083 137 L HA -0.136 4.204 4.340 0.000 0.000 0.209 137 L C 2.440 179.308 176.870 -0.003 0.000 1.083 137 L CA 1.251 56.089 54.840 -0.004 0.000 0.752 137 L CB -0.337 41.717 42.059 -0.008 0.000 0.899 137 L HN 0.329 nan 8.230 nan 0.000 0.433 138 V N -0.545 119.366 119.914 -0.005 0.000 3.041 138 V HA -0.149 3.971 4.120 0.000 0.000 0.260 138 V C 1.734 177.827 176.094 -0.002 0.000 1.105 138 V CA 1.465 63.763 62.300 -0.003 0.000 1.125 138 V CB -0.141 31.679 31.823 -0.006 0.000 0.730 138 V HN 0.463 nan 8.190 nan 0.000 0.479 139 E N -0.447 119.752 120.200 -0.002 0.000 2.481 139 E HA 0.160 4.510 4.350 0.000 0.000 0.198 139 E C 0.767 177.368 176.600 0.000 0.000 1.027 139 E CA 0.062 56.461 56.400 -0.001 0.000 0.900 139 E CB 0.286 29.985 29.700 -0.001 0.000 0.993 139 E HN 0.572 nan 8.360 nan 0.000 0.482 140 N N -0.309 118.392 118.700 0.001 0.000 2.067 140 N HA 0.074 4.814 4.740 0.000 0.000 0.227 140 N C -0.292 175.219 175.510 0.002 0.000 1.348 140 N CA 0.305 53.355 53.050 0.001 0.000 0.879 140 N CB 1.672 40.159 38.487 0.001 0.000 1.109 140 N HN -0.092 nan 8.380 nan 0.000 0.501 141 T N -0.186 114.369 114.554 0.003 0.000 2.888 141 T HA 0.345 4.695 4.350 0.000 0.000 0.288 141 T C 0.423 175.127 174.700 0.005 0.000 1.063 141 T CA -0.402 61.701 62.100 0.004 0.000 1.010 141 T CB 2.557 71.428 68.868 0.005 0.000 1.214 141 T HN -0.182 nan 8.240 nan 0.000 0.533 142 E N 0.517 120.721 120.200 0.007 0.000 2.538 142 E HA 0.251 4.601 4.350 0.000 0.000 0.207 142 E C 0.248 176.855 176.600 0.012 0.000 1.002 142 E CA -0.170 56.235 56.400 0.009 0.000 0.952 142 E CB 0.185 29.890 29.700 0.008 0.000 1.031 142 E HN 0.475 nan 8.360 nan 0.000 0.476 143 L N 2.332 123.563 121.223 0.014 0.000 2.529 143 L HA -0.048 4.292 4.340 0.000 0.000 0.287 143 L C 1.126 178.011 176.870 0.026 0.000 1.241 143 L CA 0.100 54.953 54.840 0.020 0.000 0.857 143 L CB 0.092 42.162 42.059 0.019 0.000 1.113 143 L HN 0.037 nan 8.230 nan 0.000 0.504 144 S N 1.766 117.490 115.700 0.039 0.000 2.576 144 S HA 0.142 4.612 4.470 0.000 0.000 0.272 144 S C 1.117 175.750 174.600 0.055 0.000 1.352 144 S CA -0.244 57.987 58.200 0.051 0.000 1.021 144 S CB 1.271 64.514 63.200 0.071 0.000 0.887 144 S HN 0.707 nan 8.310 nan 0.000 0.542 145 A N 0.605 123.457 122.820 0.054 0.000 2.070 145 A HA -0.137 4.183 4.320 0.000 0.000 0.220 145 A C 2.073 179.687 177.584 0.049 0.000 1.159 145 A CA 1.594 53.654 52.037 0.038 0.000 0.656 145 A CB -1.069 17.952 19.000 0.035 0.000 0.800 145 A HN 1.040 nan 8.150 nan 0.000 0.453 146 H N -0.610 118.458 119.070 -0.004 0.000 2.465 146 H HA 0.133 4.689 4.556 0.000 0.000 0.289 146 H C 1.567 176.892 175.328 -0.005 0.000 1.022 146 H CA 1.294 57.340 56.048 -0.003 0.000 1.340 146 H CB 0.126 29.891 29.762 0.006 0.000 1.437 146 H HN 0.610 nan 8.280 nan 0.000 0.539 147 E N 0.184 120.475 120.200 0.152 0.000 2.274 147 E HA -0.030 4.320 4.350 0.000 0.000 0.194 147 E C 2.168 178.766 176.600 -0.003 0.000 0.996 147 E CA 0.283 56.739 56.400 0.094 0.000 0.840 147 E CB 0.442 30.199 29.700 0.095 0.000 0.772 147 E HN 0.478 nan 8.360 nan 0.000 0.491 148 I N 0.017 120.573 120.570 -0.023 0.000 2.206 148 I HA -0.219 3.951 4.170 0.000 0.000 0.239 148 I C 2.216 178.275 176.117 -0.097 0.000 1.078 148 I CA 0.572 61.846 61.300 -0.044 0.000 1.367 148 I CB -0.110 37.873 38.000 -0.029 0.000 1.078 148 I HN -0.026 nan 8.210 nan 0.000 0.413 149 V N 1.289 121.123 119.914 -0.134 0.000 2.278 149 V HA -0.342 3.778 4.120 0.000 0.000 0.251 149 V C 2.491 178.423 176.094 -0.270 0.000 1.062 149 V CA 2.382 64.564 62.300 -0.195 0.000 1.038 149 V CB -0.835 30.858 31.823 -0.216 0.000 0.646 149 V HN 0.516 nan 8.190 nan 0.000 0.447 150 E N 1.185 121.219 120.200 -0.277 0.000 2.035 150 E HA -0.293 4.057 4.350 0.000 0.000 0.204 150 E C 2.092 178.580 176.600 -0.186 0.000 1.025 150 E CA 2.269 58.528 56.400 -0.234 0.000 0.835 150 E CB -0.430 29.204 29.700 -0.111 0.000 0.764 150 E HN 0.601 nan 8.360 nan 0.000 0.457 151 K N -0.036 120.305 120.400 -0.098 0.000 2.026 151 K HA -0.064 4.256 4.320 0.000 0.000 0.208 151 K C 2.513 179.062 176.600 -0.084 0.000 1.048 151 K CA 1.427 57.682 56.287 -0.053 0.000 0.929 151 K CB -0.288 32.199 32.500 -0.022 0.000 0.713 151 K HN 0.047 nan 8.250 nan 0.000 0.439 152 S N 1.607 117.240 115.700 -0.113 0.000 2.387 152 S HA -0.129 4.341 4.470 0.000 0.000 0.230 152 S C 1.934 176.447 174.600 -0.145 0.000 1.035 152 S CA 1.157 59.295 58.200 -0.102 0.000 1.014 152 S CB -0.285 62.855 63.200 -0.099 0.000 0.836 152 S HN 0.199 nan 8.310 nan 0.000 0.466 153 L N 0.601 121.630 121.223 -0.323 0.000 2.056 153 L HA -0.096 4.244 4.340 0.000 0.000 0.207 153 L C 2.679 179.447 176.870 -0.171 0.000 1.078 153 L CA 1.210 55.759 54.840 -0.485 0.000 0.749 153 L CB -0.397 40.822 42.059 -1.400 0.000 0.901 153 L HN 0.204 nan 8.230 nan 0.000 0.433 154 R N 0.987 121.460 120.500 -0.044 0.000 2.083 154 R HA -0.156 4.184 4.340 0.000 0.000 0.237 154 R C 2.105 178.469 176.300 0.106 0.000 1.137 154 R CA 1.733 57.960 56.100 0.212 0.000 0.951 154 R CB -0.593 29.812 30.300 0.174 0.000 0.851 154 R HN 0.228 nan 8.270 nan 0.000 0.434 155 I N 0.271 120.865 120.570 0.040 0.000 2.127 155 I HA -0.291 3.879 4.170 0.000 0.000 0.241 155 I C 2.371 178.509 176.117 0.035 0.000 1.075 155 I CA 1.511 62.826 61.300 0.025 0.000 1.334 155 I CB -0.512 37.495 38.000 0.011 0.000 1.040 155 I HN 0.376 nan 8.210 nan 0.000 0.405 156 A N 0.900 123.760 122.820 0.067 0.000 1.858 156 A HA -0.157 4.163 4.320 0.000 0.000 0.216 156 A C 2.447 180.110 177.584 0.132 0.000 1.190 156 A CA 1.946 54.071 52.037 0.146 0.000 0.617 156 A CB -1.597 17.493 19.000 0.150 0.000 0.827 156 A HN 0.468 nan 8.150 nan 0.000 0.443 157 G N -0.547 108.334 108.800 0.135 0.000 2.485 157 G HA2 -0.264 3.696 3.960 0.000 0.000 0.221 157 G HA3 -0.264 3.696 3.960 0.000 0.000 0.221 157 G C 1.003 175.951 174.900 0.081 0.000 1.115 157 G CA 1.362 46.550 45.100 0.146 0.000 0.751 157 G HN 0.475 nan 8.290 nan 0.000 0.567 158 D N -0.278 120.152 120.400 0.049 0.000 2.323 158 D HA 0.093 4.733 4.640 0.000 0.000 0.209 158 D C 2.358 178.627 176.300 -0.051 0.000 0.973 158 D CA 0.214 54.215 54.000 0.002 0.000 0.874 158 D CB 0.228 41.028 40.800 -0.000 0.000 0.930 158 D HN 0.415 nan 8.370 nan 0.000 0.521 159 I N -0.568 119.950 120.570 -0.087 0.000 3.039 159 I HA 0.021 4.191 4.170 0.000 0.000 0.270 159 I C 0.953 176.988 176.117 -0.138 0.000 1.150 159 I CA 0.007 61.183 61.300 -0.208 0.000 1.448 159 I CB 0.579 38.279 38.000 -0.500 0.000 1.197 159 I HN -0.047 nan 8.210 nan 0.000 0.450 160 C N 2.535 121.843 119.300 0.013 0.000 2.514 160 C HA 0.224 4.684 4.460 0.000 0.000 0.392 160 C C 1.986 176.980 174.990 0.006 0.000 1.294 160 C CA -0.651 58.438 59.018 0.119 0.000 1.957 160 C CB 0.436 28.349 27.740 0.289 0.000 2.541 160 C HN 0.374 nan 8.230 nan 0.000 0.569 161 V N 3.087 122.919 119.914 -0.138 0.000 3.573 161 V HA 0.232 4.352 4.120 0.000 0.000 0.270 161 V C 0.919 176.831 176.094 -0.304 0.000 1.221 161 V CA 1.047 63.184 62.300 -0.271 0.000 1.163 161 V CB -1.232 30.327 31.823 -0.441 0.000 0.847 161 V HN 0.868 nan 8.190 nan 0.000 0.468 162 F N 0.423 120.406 119.950 0.054 0.000 2.639 162 F HA 0.406 4.933 4.527 0.000 0.000 0.302 162 F C 0.843 176.670 175.800 0.045 0.000 1.097 162 F CA -0.194 57.832 58.000 0.043 0.000 1.294 162 F CB 0.849 39.873 39.000 0.040 0.000 1.027 162 F HN 0.082 nan 8.300 nan 0.000 0.550 163 T N 0.625 115.295 114.554 0.193 0.000 2.876 163 T HA 0.291 4.641 4.350 0.000 0.000 0.289 163 T C -0.403 174.369 174.700 0.121 0.000 1.014 163 T CA -0.762 61.432 62.100 0.156 0.000 0.986 163 T CB 1.873 70.839 68.868 0.163 0.000 1.021 163 T HN 0.116 nan 8.240 nan 0.000 0.458 164 N N 0.217 118.988 118.700 0.119 0.000 3.040 164 N HA 0.381 5.121 4.740 0.000 0.000 0.339 164 N C 0.858 176.407 175.510 0.065 0.000 1.387 164 N CA -0.320 52.769 53.050 0.065 0.000 0.745 164 N CB -0.250 38.245 38.487 0.013 0.000 1.237 164 N HN 0.515 nan 8.380 nan 0.000 0.565 165 T N -4.671 109.791 114.554 -0.153 0.000 3.010 165 T HA 0.304 4.654 4.350 0.000 0.000 0.257 165 T C -0.135 173.911 174.700 -1.090 0.000 1.020 165 T CA -0.326 61.410 62.100 -0.606 0.000 0.938 165 T CB -0.882 67.755 68.868 -0.385 0.000 1.049 165 T HN 0.441 nan 8.240 nan 0.000 0.522 166 N N 1.734 120.141 118.700 -0.488 0.000 2.402 166 N HA 0.306 5.046 4.740 0.000 0.000 0.259 166 N C -1.156 174.261 175.510 -0.155 0.000 1.167 166 N CA -0.312 52.539 53.050 -0.331 0.000 0.949 166 N CB 0.254 38.666 38.487 -0.124 0.000 1.212 166 N HN 0.374 nan 8.380 nan 0.000 0.493 167 F N 0.431 120.385 119.950 0.006 0.000 2.379 167 F HA 0.265 4.792 4.527 0.000 0.000 0.332 167 F C 1.016 176.822 175.800 0.009 0.000 1.096 167 F CA -0.833 57.166 58.000 -0.001 0.000 1.105 167 F CB 1.418 40.412 39.000 -0.010 0.000 1.189 167 F HN 0.146 nan 8.300 nan 0.000 0.515 168 T N 4.025 118.707 114.554 0.214 0.000 3.331 168 T HA 0.390 4.740 4.350 0.000 0.000 0.381 168 T C -0.122 174.639 174.700 0.101 0.000 1.656 168 T CA -0.363 61.815 62.100 0.130 0.000 1.453 168 T CB -0.331 68.597 68.868 0.100 0.000 1.066 168 T HN 0.286 nan 8.240 nan 0.000 0.655 169 I N 2.646 123.279 120.570 0.104 0.000 2.396 169 I HA 0.234 4.404 4.170 0.000 0.000 0.289 169 I C 0.266 176.441 176.117 0.097 0.000 1.056 169 I CA -0.354 60.984 61.300 0.062 0.000 1.365 169 I CB 0.685 38.699 38.000 0.024 0.000 1.407 169 I HN 0.238 nan 8.210 nan 0.000 0.509 170 E N 6.680 126.928 120.200 0.079 0.000 2.141 170 E HA 0.297 4.647 4.350 0.000 0.000 0.259 170 E C -0.487 176.166 176.600 0.087 0.000 0.883 170 E CA -0.374 56.080 56.400 0.089 0.000 0.744 170 E CB 1.879 31.630 29.700 0.085 0.000 1.150 170 E HN 0.554 nan 8.360 nan 0.000 0.420 171 E N 2.752 123.015 120.200 0.106 0.000 2.849 171 E HA 0.645 4.995 4.350 0.000 0.000 0.257 171 E C -0.832 175.807 176.600 0.064 0.000 1.306 171 E CA -0.699 55.761 56.400 0.100 0.000 1.058 171 E CB 0.956 30.728 29.700 0.120 0.000 1.249 171 E HN 0.339 nan 8.360 nan 0.000 0.638 172 L N 0.714 121.967 121.223 0.051 0.000 2.830 172 L HA 0.229 4.569 4.340 0.000 0.000 0.259 172 L C -2.367 174.518 176.870 0.026 0.000 0.926 172 L CA -1.088 53.773 54.840 0.036 0.000 0.993 172 L CB 2.035 44.114 42.059 0.033 0.000 1.589 172 L HN 0.486 nan 8.230 nan 0.000 0.460 173 P HA 0.085 nan 4.420 nan 0.000 0.215 173 P C 0.129 177.442 177.300 0.021 0.000 1.157 173 P CA 1.832 64.943 63.100 0.019 0.000 0.856 173 P CB 0.192 31.899 31.700 0.012 0.000 0.786 174 N N 0.000 118.710 118.700 0.016 0.000 1.763 174 N HA 0.000 4.740 4.740 0.000 0.000 0.220 174 N CA 0.000 nan 53.050 nan 0.000 0.885 174 N CB 0.000 nan 38.487 nan 0.000 1.341 174 N HN 0.000 nan 8.380 nan 0.000 0.667