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 1g3i_1_R 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 0.000 174.697 174.700 -0.005 0.000 1.109 1 T CA 0.000 62.094 62.100 -0.011 0.000 1.349 1 T CB 0.000 68.828 68.868 -0.066 0.000 0.612 2 T N 3.104 117.651 114.554 -0.012 0.000 3.186 2 T HA 0.465 4.815 4.350 0.000 0.000 0.320 2 T C -0.827 173.843 174.700 -0.051 0.000 0.955 2 T CA -0.633 61.459 62.100 -0.014 0.000 1.030 2 T CB 0.379 69.273 68.868 0.044 0.000 1.013 2 T HN 0.456 nan 8.240 nan 0.000 0.454 3 I N 3.592 124.113 120.570 -0.082 0.000 2.355 3 I HA 0.600 4.770 4.170 0.000 0.000 0.288 3 I C -0.127 175.936 176.117 -0.091 0.000 0.999 3 I CA -1.056 60.181 61.300 -0.105 0.000 1.163 3 I CB 1.208 39.129 38.000 -0.132 0.000 1.316 3 I HN 0.340 nan 8.210 nan 0.000 0.454 4 V N 5.469 125.323 119.914 -0.099 0.000 2.823 4 V HA 0.744 4.864 4.120 0.000 0.000 0.312 4 V C -0.664 175.376 176.094 -0.091 0.000 1.072 4 V CA -0.220 62.027 62.300 -0.088 0.000 0.937 4 V CB 2.409 34.179 31.823 -0.088 0.000 1.013 4 V HN 0.834 nan 8.190 nan 0.000 0.430 5 S N 4.255 119.914 115.700 -0.069 0.000 2.614 5 S HA 0.787 5.257 4.470 0.000 0.000 0.288 5 S C -1.410 173.163 174.600 -0.046 0.000 1.137 5 S CA -0.452 57.713 58.200 -0.058 0.000 0.992 5 S CB 1.483 64.659 63.200 -0.040 0.000 1.026 5 S HN 0.800 nan 8.310 nan 0.000 0.486 6 V N 5.141 125.028 119.914 -0.045 0.000 2.628 6 V HA 0.676 4.796 4.120 0.000 0.000 0.306 6 V C -0.008 176.077 176.094 -0.016 0.000 1.045 6 V CA -0.928 61.353 62.300 -0.031 0.000 0.905 6 V CB 1.901 33.701 31.823 -0.038 0.000 0.997 6 V HN 0.856 nan 8.190 nan 0.000 0.436 7 R N 3.966 124.460 120.500 -0.009 0.000 2.435 7 R HA 0.635 4.975 4.340 0.000 0.000 0.308 7 R C -1.119 175.182 176.300 0.001 0.000 0.975 7 R CA -0.636 55.464 56.100 -0.000 0.000 0.867 7 R CB 1.016 31.316 30.300 0.001 0.000 1.171 7 R HN 0.735 nan 8.270 nan 0.000 0.470 8 R N 3.533 124.037 120.500 0.006 0.000 2.522 8 R HA 0.168 4.508 4.340 0.000 0.000 0.273 8 R C -1.142 175.163 176.300 0.009 0.000 1.133 8 R CA -0.766 55.337 56.100 0.006 0.000 0.969 8 R CB 1.494 31.796 30.300 0.004 0.000 1.235 8 R HN 0.882 nan 8.270 nan 0.000 0.433 9 N N 1.044 119.748 118.700 0.008 0.000 2.806 9 N HA -0.153 4.587 4.740 0.000 0.000 0.248 9 N C 0.558 176.074 175.510 0.010 0.000 1.081 9 N CA 1.383 54.438 53.050 0.008 0.000 0.680 9 N CB -1.064 37.428 38.487 0.010 0.000 0.941 9 N HN 1.062 nan 8.380 nan 0.000 0.554 10 G N -1.355 107.451 108.800 0.009 0.000 2.225 10 G HA2 -0.370 3.590 3.960 0.000 0.000 0.272 10 G HA3 -0.370 3.590 3.960 0.000 0.000 0.272 10 G C -0.147 174.762 174.900 0.014 0.000 0.996 10 G CA 0.850 45.956 45.100 0.010 0.000 0.710 10 G HN 0.485 nan 8.290 nan 0.000 0.522 11 Q N -0.606 119.204 119.800 0.016 0.000 2.282 11 Q HA 0.644 4.984 4.340 0.000 0.000 0.260 11 Q C -0.468 175.546 176.000 0.023 0.000 0.964 11 Q CA -0.542 55.275 55.803 0.023 0.000 0.880 11 Q CB 2.457 31.212 28.738 0.028 0.000 1.286 11 Q HN 0.188 nan 8.270 nan 0.000 0.445 12 V N 3.043 122.974 119.914 0.029 0.000 2.483 12 V HA 0.517 4.637 4.120 0.000 0.000 0.297 12 V C -0.395 175.718 176.094 0.032 0.000 1.027 12 V CA -0.632 61.683 62.300 0.025 0.000 0.855 12 V CB 2.070 33.908 31.823 0.026 0.000 0.995 12 V HN 0.503 nan 8.190 nan 0.000 0.424 13 V N 4.792 124.717 119.914 0.017 0.000 2.914 13 V HA 0.716 4.836 4.120 0.000 0.000 0.314 13 V C -0.664 175.417 176.094 -0.022 0.000 1.084 13 V CA -0.843 61.463 62.300 0.010 0.000 0.963 13 V CB 2.372 34.192 31.823 -0.004 0.000 1.025 13 V HN 0.498 nan 8.190 nan 0.000 0.432 14 V N 1.945 121.841 119.914 -0.029 0.000 2.559 14 V HA 0.751 4.871 4.120 0.000 0.000 0.289 14 V C 0.333 176.380 176.094 -0.078 0.000 1.036 14 V CA -0.009 62.261 62.300 -0.049 0.000 0.887 14 V CB 1.600 33.412 31.823 -0.017 0.000 1.022 14 V HN 1.116 nan 8.190 nan 0.000 0.442 15 G N 2.313 111.035 108.800 -0.130 0.000 2.489 15 G HA2 0.882 4.842 3.960 0.000 0.000 0.327 15 G HA3 0.882 4.842 3.960 0.000 0.000 0.327 15 G C -0.325 174.486 174.900 -0.147 0.000 1.189 15 G CA -0.438 44.564 45.100 -0.164 0.000 0.962 15 G HN 1.116 nan 8.290 nan 0.000 0.486 16 G N -0.142 108.593 108.800 -0.108 0.000 2.703 16 G HA2 0.516 4.476 3.960 0.000 0.000 0.294 16 G HA3 0.516 4.476 3.960 0.000 0.000 0.294 16 G C -0.415 174.526 174.900 0.068 0.000 1.451 16 G CA -0.228 44.830 45.100 -0.070 0.000 0.869 16 G HN 0.719 nan 8.290 nan 0.000 0.516 17 D N -0.316 120.157 120.400 0.122 0.000 2.080 17 D HA 0.402 5.042 4.640 0.000 0.000 0.267 17 D C 0.924 177.267 176.300 0.071 0.000 1.165 17 D CA 0.544 54.660 54.000 0.192 0.000 0.982 17 D CB 0.451 41.333 40.800 0.137 0.000 1.172 17 D HN 1.256 nan 8.370 nan 0.000 0.503 18 G N -0.873 107.944 108.800 0.028 0.000 5.602 18 G HA2 0.039 3.999 3.960 0.000 0.000 0.197 18 G HA3 0.039 3.999 3.960 0.000 0.000 0.197 18 G C -0.586 174.320 174.900 0.011 0.000 0.705 18 G CA -0.421 44.687 45.100 0.013 0.000 0.662 18 G HN 0.440 nan 8.290 nan 0.000 0.365 19 Q N 1.445 121.256 119.800 0.017 0.000 2.398 19 Q HA 0.467 4.807 4.340 0.000 0.000 0.251 19 Q C -0.603 175.417 176.000 0.034 0.000 0.999 19 Q CA -0.400 55.422 55.803 0.031 0.000 0.874 19 Q CB 1.519 30.288 28.738 0.052 0.000 1.215 19 Q HN 0.045 nan 8.270 nan 0.000 0.470 20 V N 3.845 123.776 119.914 0.028 0.000 2.352 20 V HA 0.145 4.266 4.120 0.000 0.000 0.253 20 V C -0.111 175.998 176.094 0.024 0.000 1.083 20 V CA -0.142 62.168 62.300 0.016 0.000 0.993 20 V CB 0.621 32.453 31.823 0.015 0.000 1.111 20 V HN 0.668 nan 8.190 nan 0.000 0.490 21 S N 5.789 121.501 115.700 0.021 0.000 2.499 21 S HA 0.640 5.110 4.470 0.000 0.000 0.279 21 S C -0.435 174.158 174.600 -0.012 0.000 1.219 21 S CA -0.446 57.785 58.200 0.053 0.000 1.062 21 S CB 1.526 64.808 63.200 0.137 0.000 0.978 21 S HN 0.515 nan 8.310 nan 0.000 0.489 22 L N 3.693 124.929 121.223 0.022 0.000 2.353 22 L HA 0.651 4.991 4.340 0.000 0.000 0.270 22 L C 0.671 177.556 176.870 0.025 0.000 1.003 22 L CA 0.899 55.737 54.840 -0.003 0.000 0.862 22 L CB -0.105 41.956 42.059 0.003 0.000 1.221 22 L HN 0.927 nan 8.230 nan 0.000 0.430 23 G N 4.405 113.207 108.800 0.003 0.000 2.595 23 G HA2 -0.344 3.616 3.960 0.000 0.000 0.297 23 G HA3 -0.344 3.616 3.960 0.000 0.000 0.297 23 G C 0.627 175.625 174.900 0.163 0.000 1.181 23 G CA 0.430 45.558 45.100 0.048 0.000 0.963 23 G HN 0.576 nan 8.290 nan 0.000 0.541 24 N N 1.834 120.631 118.700 0.161 0.000 2.197 24 N HA 0.233 4.973 4.740 0.000 0.000 0.228 24 N C 0.733 176.321 175.510 0.129 0.000 1.212 24 N CA 1.136 54.309 53.050 0.204 0.000 0.883 24 N CB 0.968 39.524 38.487 0.115 0.000 1.107 24 N HN 0.951 nan 8.380 nan 0.000 0.519 25 T N -2.080 112.539 114.554 0.108 0.000 2.889 25 T HA 0.625 4.975 4.350 0.000 0.000 0.278 25 T C 0.137 174.884 174.700 0.079 0.000 0.995 25 T CA -0.624 61.518 62.100 0.069 0.000 0.966 25 T CB 1.851 70.745 68.868 0.044 0.000 1.237 25 T HN -0.250 nan 8.240 nan 0.000 0.591 26 V N 1.548 121.492 119.914 0.051 0.000 2.409 26 V HA 0.323 4.443 4.120 0.000 0.000 0.290 26 V C 0.951 177.064 176.094 0.031 0.000 1.017 26 V CA -0.677 61.652 62.300 0.047 0.000 0.841 26 V CB 1.105 32.952 31.823 0.039 0.000 1.003 26 V HN 1.039 nan 8.190 nan 0.000 0.426 27 M N 3.496 123.112 119.600 0.028 0.000 2.349 27 M HA 0.197 4.677 4.480 0.000 0.000 0.266 27 M C 0.638 176.951 176.300 0.020 0.000 1.076 27 M CA 1.655 56.968 55.300 0.020 0.000 1.126 27 M CB 0.222 32.831 32.600 0.015 0.000 1.392 27 M HN 0.582 nan 8.290 nan 0.000 0.440 28 K N -1.046 119.367 120.400 0.022 0.000 2.600 28 K HA 0.320 4.640 4.320 0.000 0.000 0.262 28 K C -0.951 175.661 176.600 0.021 0.000 0.935 28 K CA -0.224 56.076 56.287 0.022 0.000 0.866 28 K CB 1.041 33.558 32.500 0.028 0.000 1.354 28 K HN 0.009 nan 8.250 nan 0.000 0.419 29 G N 2.432 111.240 108.800 0.013 0.000 4.547 29 G HA2 0.166 4.126 3.960 0.000 0.000 0.301 29 G HA3 0.166 4.126 3.960 0.000 0.000 0.301 29 G C -0.211 174.686 174.900 -0.005 0.000 1.240 29 G CA -0.111 44.991 45.100 0.002 0.000 0.970 29 G HN 0.743 nan 8.290 nan 0.000 0.574 30 N N -1.402 117.305 118.700 0.011 0.000 1.986 30 N HA 0.271 5.011 4.740 0.000 0.000 0.227 30 N C 0.847 176.380 175.510 0.038 0.000 1.387 30 N CA 0.290 53.349 53.050 0.014 0.000 0.810 30 N CB 0.208 38.704 38.487 0.014 0.000 1.140 30 N HN 0.214 nan 8.380 nan 0.000 0.504 31 A N 1.261 124.112 122.820 0.051 0.000 2.577 31 A HA 0.172 4.492 4.320 0.000 0.000 0.233 31 A C 0.159 177.795 177.584 0.086 0.000 1.076 31 A CA 0.153 52.242 52.037 0.086 0.000 0.767 31 A CB 0.135 19.198 19.000 0.105 0.000 1.017 31 A HN 0.378 nan 8.150 nan 0.000 0.511 32 R N 0.883 121.461 120.500 0.131 0.000 2.207 32 R HA 0.245 4.586 4.340 0.000 0.000 0.334 32 R C 0.089 176.456 176.300 0.112 0.000 1.013 32 R CA -0.253 55.912 56.100 0.109 0.000 0.858 32 R CB 1.076 31.451 30.300 0.125 0.000 1.094 32 R HN 0.746 nan 8.270 nan 0.000 0.457 33 K N 1.039 121.365 120.400 -0.123 0.000 2.367 33 K HA 0.138 4.458 4.320 0.000 0.000 0.194 33 K C -0.118 176.086 176.600 -0.659 0.000 1.027 33 K CA 0.314 56.206 56.287 -0.658 0.000 1.075 33 K CB 0.958 33.115 32.500 -0.571 0.000 0.845 33 K HN 0.207 nan 8.250 nan 0.000 0.529 34 V N 2.661 122.462 119.914 -0.188 0.000 2.443 34 V HA 0.345 4.465 4.120 0.000 0.000 0.293 34 V C -0.270 175.850 176.094 0.043 0.000 1.021 34 V CA -1.023 61.232 62.300 -0.075 0.000 0.848 34 V CB 1.396 33.188 31.823 -0.052 0.000 0.998 34 V HN 0.102 nan 8.190 nan 0.000 0.424 35 R N 3.117 123.664 120.500 0.079 0.000 2.875 35 R HA 0.694 5.034 4.340 0.000 0.000 0.251 35 R C -0.521 175.907 176.300 0.214 0.000 1.123 35 R CA -0.989 55.194 56.100 0.138 0.000 1.064 35 R CB 1.839 32.210 30.300 0.118 0.000 1.205 35 R HN 0.565 nan 8.270 nan 0.000 0.503 36 R N 0.520 121.153 120.500 0.223 0.000 2.460 36 R HA 0.548 4.888 4.340 0.000 0.000 0.303 36 R C -0.457 175.987 176.300 0.240 0.000 0.968 36 R CA -0.569 55.657 56.100 0.209 0.000 0.889 36 R CB 1.323 31.710 30.300 0.145 0.000 1.123 36 R HN 0.300 nan 8.270 nan 0.000 0.455 37 L N 2.628 123.994 121.223 0.238 0.000 2.354 37 L HA 0.371 4.711 4.340 0.000 0.000 0.269 37 L C -0.655 176.358 176.870 0.238 0.000 1.005 37 L CA -0.985 53.976 54.840 0.201 0.000 0.819 37 L CB 1.426 43.604 42.059 0.197 0.000 1.311 37 L HN 0.738 nan 8.230 nan 0.000 0.423 38 Y N 4.615 124.918 120.300 0.004 0.000 3.128 38 Y HA -0.308 4.242 4.550 0.000 0.000 0.187 38 Y C 0.926 176.832 175.900 0.010 0.000 1.597 38 Y CA 0.705 58.800 58.100 -0.009 0.000 1.183 38 Y CB -1.305 37.148 38.460 -0.011 0.000 1.454 38 Y HN 0.900 nan 8.280 nan 0.000 0.460 39 N N -0.208 118.522 118.700 0.050 0.000 2.717 39 N HA -0.242 4.498 4.740 0.000 0.000 0.248 39 N C 0.905 176.473 175.510 0.097 0.000 1.099 39 N CA 2.436 55.511 53.050 0.042 0.000 0.843 39 N CB -1.222 37.257 38.487 -0.015 0.000 1.155 39 N HN 1.728 nan 8.380 nan 0.000 0.580 40 G N -2.972 105.914 108.800 0.144 0.000 2.155 40 G HA2 -0.034 3.926 3.960 0.000 0.000 0.135 40 G HA3 -0.034 3.926 3.960 0.000 0.000 0.135 40 G C 0.637 175.619 174.900 0.137 0.000 1.023 40 G CA 1.154 46.330 45.100 0.128 0.000 0.688 40 G HN 0.810 nan 8.290 nan 0.000 0.499 41 K N -1.027 119.481 120.400 0.179 0.000 2.276 41 K HA 0.774 5.094 4.320 0.000 0.000 0.198 41 K C 1.287 177.927 176.600 0.067 0.000 1.052 41 K CA 1.788 58.142 56.287 0.112 0.000 0.984 41 K CB 0.265 32.812 32.500 0.078 0.000 0.836 41 K HN 1.920 nan 8.250 nan 0.000 0.490 42 V N -1.698 118.282 119.914 0.109 0.000 2.823 42 V HA 0.730 4.850 4.120 0.000 0.000 0.312 42 V C -0.534 175.662 176.094 0.170 0.000 1.072 42 V CA -1.353 61.022 62.300 0.125 0.000 0.937 42 V CB 1.644 33.555 31.823 0.146 0.000 1.013 42 V HN 0.191 nan 8.190 nan 0.000 0.430 43 L N 3.411 124.727 121.223 0.156 0.000 2.309 43 L HA 0.918 5.258 4.340 0.000 0.000 0.282 43 L C 0.295 177.280 176.870 0.192 0.000 1.036 43 L CA -0.516 54.417 54.840 0.155 0.000 0.806 43 L CB 1.742 43.860 42.059 0.099 0.000 1.220 43 L HN 1.015 nan 8.230 nan 0.000 0.429 44 A N 1.920 124.874 122.820 0.223 0.000 2.381 44 A HA 0.790 5.110 4.320 0.000 0.000 0.299 44 A C -0.376 177.289 177.584 0.136 0.000 1.049 44 A CA -0.380 51.810 52.037 0.256 0.000 0.715 44 A CB 1.635 20.974 19.000 0.564 0.000 1.222 44 A HN 0.741 nan 8.150 nan 0.000 0.428 45 G N 1.508 110.349 108.800 0.068 0.000 2.544 45 G HA2 0.663 4.623 3.960 0.000 0.000 0.313 45 G HA3 0.663 4.623 3.960 0.000 0.000 0.313 45 G C -0.650 174.233 174.900 -0.028 0.000 1.316 45 G CA -0.533 44.525 45.100 -0.071 0.000 0.944 45 G HN 0.998 nan 8.290 nan 0.000 0.489 46 F N 0.872 120.777 119.950 -0.075 0.000 2.523 46 F HA 0.907 5.434 4.527 0.000 0.000 0.329 46 F C -0.002 175.773 175.800 -0.041 0.000 1.061 46 F CA -2.205 55.771 58.000 -0.040 0.000 0.967 46 F CB 2.251 41.243 39.000 -0.013 0.000 1.218 46 F HN 0.677 nan 8.300 nan 0.000 0.480 47 A N 1.358 124.229 122.820 0.085 0.000 2.480 47 A HA 0.817 5.137 4.320 0.000 0.000 0.289 47 A C -0.320 177.281 177.584 0.030 0.000 1.044 47 A CA 0.100 52.132 52.037 -0.008 0.000 0.761 47 A CB 0.743 19.701 19.000 -0.070 0.000 1.289 47 A HN 2.093 nan 8.150 nan 0.000 0.401 48 G N 0.395 109.205 108.800 0.018 0.000 2.441 48 G HA2 0.542 4.502 3.960 0.000 0.000 0.222 48 G HA3 0.542 4.502 3.960 0.000 0.000 0.222 48 G C 0.119 174.998 174.900 -0.035 0.000 1.254 48 G CA 0.250 45.341 45.100 -0.015 0.000 0.959 48 G HN 1.713 nan 8.290 nan 0.000 0.474 49 G N 0.557 109.328 108.800 -0.048 0.000 2.360 49 G HA2 0.524 4.484 3.960 0.000 0.000 0.279 49 G HA3 0.524 4.484 3.960 0.000 0.000 0.279 49 G C 1.452 176.283 174.900 -0.116 0.000 1.189 49 G CA 1.530 46.585 45.100 -0.074 0.000 0.941 49 G HN 1.848 nan 8.290 nan 0.000 0.445 50 T N 1.695 116.156 114.554 -0.154 0.000 2.654 50 T HA -0.457 3.893 4.350 0.000 0.000 0.251 50 T C 2.416 176.864 174.700 -0.419 0.000 1.163 50 T CA 2.590 64.512 62.100 -0.297 0.000 1.136 50 T CB -0.780 67.958 68.868 -0.217 0.000 0.839 50 T HN 0.925 nan 8.240 nan 0.000 0.466 51 A N 2.432 125.123 122.820 -0.215 0.000 1.821 51 A HA -0.021 4.299 4.320 0.000 0.000 0.215 51 A C 2.104 179.649 177.584 -0.065 0.000 1.214 51 A CA 1.851 53.812 52.037 -0.127 0.000 0.608 51 A CB -1.206 17.766 19.000 -0.047 0.000 0.862 51 A HN 0.571 nan 8.150 nan 0.000 0.448 52 D N -0.007 120.378 120.400 -0.026 0.000 2.357 52 D HA 0.003 4.643 4.640 0.000 0.000 0.216 52 D C 1.853 178.182 176.300 0.048 0.000 0.973 52 D CA 1.109 55.127 54.000 0.030 0.000 0.912 52 D CB -0.077 40.735 40.800 0.020 0.000 0.900 52 D HN 0.465 nan 8.370 nan 0.000 0.501 53 A N -0.199 122.606 122.820 -0.025 0.000 1.840 53 A HA -0.084 4.236 4.320 0.000 0.000 0.214 53 A C 2.001 179.665 177.584 0.134 0.000 1.198 53 A CA 0.754 52.805 52.037 0.023 0.000 0.608 53 A CB -0.842 18.109 19.000 -0.081 0.000 0.839 53 A HN 0.266 nan 8.150 nan 0.000 0.443 54 F N 0.899 120.782 119.950 -0.111 0.000 2.113 54 F HA -0.186 4.341 4.527 0.000 0.000 0.297 54 F C 3.038 178.883 175.800 0.075 0.000 1.103 54 F CA 1.243 59.221 58.000 -0.037 0.000 1.248 54 F CB -0.636 38.326 39.000 -0.063 0.000 0.999 54 F HN 0.404 nan 8.300 nan 0.000 0.475 55 T N -0.737 113.972 114.554 0.257 0.000 2.869 55 T HA -0.258 4.092 4.350 0.000 0.000 0.270 55 T C 1.535 176.355 174.700 0.200 0.000 1.082 55 T CA 1.396 63.606 62.100 0.183 0.000 1.123 55 T CB -0.599 68.353 68.868 0.140 0.000 0.856 55 T HN 0.421 nan 8.240 nan 0.000 0.499 56 L N -1.666 119.705 121.223 0.247 0.000 2.556 56 L HA 0.418 4.758 4.340 0.000 0.000 0.226 56 L C 1.915 178.976 176.870 0.318 0.000 1.089 56 L CA 0.006 55.016 54.840 0.284 0.000 0.864 56 L CB -0.142 42.079 42.059 0.270 0.000 1.067 56 L HN 0.192 nan 8.230 nan 0.000 0.477 57 F N 1.446 121.486 119.950 0.150 0.000 2.149 57 F HA 0.050 4.577 4.527 0.000 0.000 0.294 57 F C 2.423 178.303 175.800 0.133 0.000 1.095 57 F CA 1.887 59.969 58.000 0.136 0.000 1.276 57 F CB -0.683 38.328 39.000 0.019 0.000 1.023 57 F HN 0.118 nan 8.300 nan 0.000 0.480 58 E N 0.598 120.745 120.200 -0.089 0.000 2.274 58 E HA -0.082 4.268 4.350 0.000 0.000 0.194 58 E C 1.824 178.365 176.600 -0.098 0.000 0.996 58 E CA 1.204 57.470 56.400 -0.223 0.000 0.840 58 E CB -1.096 28.547 29.700 -0.094 0.000 0.772 58 E HN 0.460 nan 8.360 nan 0.000 0.491 59 L N -1.329 119.910 121.223 0.028 0.000 2.395 59 L HA 0.244 4.584 4.340 0.000 0.000 0.218 59 L C 1.899 178.825 176.870 0.093 0.000 1.130 59 L CA 1.071 55.941 54.840 0.050 0.000 0.826 59 L CB -0.072 42.046 42.059 0.097 0.000 0.941 59 L HN 0.429 nan 8.230 nan 0.000 0.451 60 F N -0.779 119.143 119.950 -0.047 0.000 2.714 60 F HA 0.101 4.628 4.527 0.000 0.000 0.294 60 F C 2.181 177.932 175.800 -0.082 0.000 1.120 60 F CA 0.582 58.565 58.000 -0.028 0.000 1.398 60 F CB 0.086 39.111 39.000 0.042 0.000 1.120 60 F HN 0.187 nan 8.300 nan 0.000 0.589 61 E N 0.554 120.642 120.200 -0.187 0.000 2.072 61 E HA -0.172 4.178 4.350 0.000 0.000 0.190 61 E C 2.620 179.092 176.600 -0.213 0.000 0.982 61 E CA 1.274 57.511 56.400 -0.272 0.000 0.803 61 E CB 0.016 29.523 29.700 -0.321 0.000 0.755 61 E HN 0.374 nan 8.360 nan 0.000 0.453 62 R N 1.445 121.851 120.500 -0.155 0.000 2.103 62 R HA -0.177 4.163 4.340 0.000 0.000 0.234 62 R C 2.111 178.351 176.300 -0.101 0.000 1.132 62 R CA 2.115 58.152 56.100 -0.106 0.000 0.925 62 R CB -1.429 28.825 30.300 -0.076 0.000 0.842 62 R HN -0.024 nan 8.270 nan 0.000 0.430 63 K N 0.380 120.694 120.400 -0.142 0.000 2.520 63 K HA 0.101 4.421 4.320 0.000 0.000 0.197 63 K C 1.835 178.297 176.600 -0.231 0.000 1.043 63 K CA 0.821 57.007 56.287 -0.169 0.000 0.944 63 K CB -0.229 32.141 32.500 -0.216 0.000 0.770 63 K HN 0.511 nan 8.250 nan 0.000 0.480 64 L N -0.901 120.156 121.223 -0.278 0.000 2.262 64 L HA -0.040 4.300 4.340 0.000 0.000 0.197 64 L C 2.600 179.499 176.870 0.048 0.000 1.073 64 L CA 1.088 55.803 54.840 -0.208 0.000 0.800 64 L CB -0.437 41.443 42.059 -0.298 0.000 0.987 64 L HN 0.284 nan 8.230 nan 0.000 0.470 65 E N 0.134 120.355 120.200 0.034 0.000 2.153 65 E HA -0.235 4.115 4.350 0.000 0.000 0.194 65 E C 1.945 178.556 176.600 0.019 0.000 0.988 65 E CA 1.970 58.389 56.400 0.032 0.000 0.811 65 E CB -0.972 28.689 29.700 -0.064 0.000 0.746 65 E HN 0.442 nan 8.360 nan 0.000 0.466 66 M N 0.177 119.799 119.600 0.036 0.000 2.628 66 M HA 0.364 4.844 4.480 0.000 0.000 0.232 66 M C 1.082 177.346 176.300 -0.059 0.000 1.128 66 M CA 1.505 56.814 55.300 0.015 0.000 1.040 66 M CB -0.927 31.713 32.600 0.067 0.000 1.608 66 M HN 0.538 nan 8.290 nan 0.000 0.507 67 H N -0.948 118.067 119.070 -0.091 0.000 3.064 67 H HA 0.425 4.981 4.556 0.000 0.000 0.232 67 H C 0.081 175.234 175.328 -0.292 0.000 1.308 67 H CA -0.262 55.694 56.048 -0.154 0.000 1.010 67 H CB -0.153 29.542 29.762 -0.111 0.000 2.408 67 H HN 0.745 nan 8.280 nan 0.000 0.599 68 Q N 0.103 119.842 119.800 -0.100 0.000 2.437 68 Q HA -0.254 4.086 4.340 0.000 0.000 0.274 68 Q C 1.109 176.997 176.000 -0.186 0.000 1.165 68 Q CA 0.942 56.688 55.803 -0.095 0.000 0.925 68 Q CB -1.662 26.877 28.738 -0.332 0.000 1.327 68 Q HN 0.834 nan 8.270 nan 0.000 0.505 69 G N -0.214 108.459 108.800 -0.212 0.000 2.221 69 G HA2 -0.343 3.617 3.960 0.000 0.000 0.265 69 G HA3 -0.343 3.617 3.960 0.000 0.000 0.265 69 G C -0.294 174.500 174.900 -0.178 0.000 1.041 69 G CA 0.405 45.143 45.100 -0.604 0.000 0.807 69 G HN 0.771 nan 8.290 nan 0.000 0.502 70 H N -0.205 118.791 119.070 -0.124 0.000 3.092 70 H HA 0.293 4.849 4.556 0.000 0.000 0.263 70 H C 1.794 177.086 175.328 -0.059 0.000 1.611 70 H CA -0.685 55.325 56.048 -0.064 0.000 1.457 70 H CB 0.635 30.402 29.762 0.007 0.000 1.731 70 H HN 0.256 nan 8.280 nan 0.000 0.532 71 L N 2.738 123.994 121.223 0.055 0.000 1.981 71 L HA -0.320 4.020 4.340 0.000 0.000 0.237 71 L C 2.218 179.161 176.870 0.122 0.000 1.095 71 L CA 1.683 56.580 54.840 0.095 0.000 0.820 71 L CB -0.844 41.276 42.059 0.101 0.000 0.914 71 L HN 0.495 nan 8.230 nan 0.000 0.442 72 L N -0.295 120.978 121.223 0.083 0.000 2.230 72 L HA -0.299 4.041 4.340 0.000 0.000 0.217 72 L C 2.501 179.409 176.870 0.063 0.000 1.090 72 L CA 2.954 57.833 54.840 0.065 0.000 0.771 72 L CB -1.383 40.691 42.059 0.026 0.000 0.892 72 L HN 0.528 nan 8.230 nan 0.000 0.438 73 K N -1.150 119.284 120.400 0.056 0.000 2.102 73 K HA 0.030 4.350 4.320 0.000 0.000 0.206 73 K C 2.129 178.717 176.600 -0.019 0.000 1.031 73 K CA 1.177 57.483 56.287 0.032 0.000 0.962 73 K CB -1.507 31.032 32.500 0.065 0.000 0.811 73 K HN 0.618 nan 8.250 nan 0.000 0.453 74 S N 1.293 116.945 115.700 -0.080 0.000 2.409 74 S HA -0.215 4.255 4.470 0.000 0.000 0.237 74 S C 2.389 177.008 174.600 0.031 0.000 1.060 74 S CA 1.756 59.829 58.200 -0.211 0.000 1.052 74 S CB -0.918 62.105 63.200 -0.295 0.000 0.871 74 S HN 0.898 nan 8.310 nan 0.000 0.465 75 A N 2.095 125.064 122.820 0.248 0.000 1.835 75 A HA 0.012 4.332 4.320 0.000 0.000 0.215 75 A C 2.515 180.207 177.584 0.181 0.000 1.199 75 A CA 1.911 54.165 52.037 0.362 0.000 0.615 75 A CB -1.365 17.782 19.000 0.244 0.000 0.838 75 A HN 0.532 nan 8.150 nan 0.000 0.444 76 V N 0.390 120.367 119.914 0.104 0.000 2.324 76 V HA -0.273 3.847 4.120 0.000 0.000 0.250 76 V C 3.011 179.136 176.094 0.051 0.000 1.060 76 V CA 2.911 65.254 62.300 0.072 0.000 1.042 76 V CB -1.866 29.985 31.823 0.046 0.000 0.650 76 V HN 0.789 nan 8.190 nan 0.000 0.450 77 E N 0.143 120.340 120.200 -0.004 0.000 2.153 77 E HA -0.225 4.125 4.350 0.000 0.000 0.194 77 E C 2.071 178.660 176.600 -0.017 0.000 0.988 77 E CA 1.626 57.997 56.400 -0.048 0.000 0.811 77 E CB -0.538 29.041 29.700 -0.201 0.000 0.746 77 E HN 0.469 nan 8.360 nan 0.000 0.466 78 L N 0.474 121.722 121.223 0.042 0.000 2.044 78 L HA 0.243 4.583 4.340 0.000 0.000 0.205 78 L C 2.779 179.718 176.870 0.115 0.000 1.075 78 L CA 2.204 57.087 54.840 0.072 0.000 0.747 78 L CB -1.022 41.182 42.059 0.240 0.000 0.903 78 L HN 0.336 nan 8.230 nan 0.000 0.435 79 A N 0.088 123.041 122.820 0.222 0.000 1.859 79 A HA -0.287 4.033 4.320 0.000 0.000 0.217 79 A C 2.570 180.291 177.584 0.229 0.000 1.198 79 A CA 3.234 55.460 52.037 0.315 0.000 0.629 79 A CB -1.289 17.830 19.000 0.198 0.000 0.830 79 A HN 0.466 nan 8.150 nan 0.000 0.446 80 K N -0.400 120.066 120.400 0.111 0.000 2.242 80 K HA -0.278 4.042 4.320 0.000 0.000 0.206 80 K C 1.529 178.144 176.600 0.024 0.000 1.045 80 K CA 2.279 58.605 56.287 0.066 0.000 0.930 80 K CB -1.303 31.216 32.500 0.032 0.000 0.726 80 K HN 0.588 nan 8.250 nan 0.000 0.462 81 D N -1.492 118.869 120.400 -0.066 0.000 2.309 81 D HA -0.099 4.541 4.640 0.000 0.000 0.212 81 D C 1.370 177.521 176.300 -0.249 0.000 0.968 81 D CA 0.520 54.384 54.000 -0.227 0.000 0.882 81 D CB -0.023 40.512 40.800 -0.442 0.000 0.918 81 D HN 0.743 nan 8.370 nan 0.000 0.503 82 W N 0.505 121.816 121.300 0.018 0.000 2.996 82 W HA 0.154 4.814 4.660 0.000 0.000 0.270 82 W C 0.391 176.917 176.519 0.012 0.000 1.280 82 W CA -0.173 57.181 57.345 0.015 0.000 1.549 82 W CB 0.180 29.648 29.460 0.014 0.000 1.079 82 W HN -0.097 nan 8.180 nan 0.000 0.629 83 R N 1.113 121.728 120.500 0.192 0.000 4.231 83 R HA 0.159 4.499 4.340 0.000 0.000 0.250 83 R C 0.610 176.952 176.300 0.071 0.000 1.600 83 R CA 0.242 56.414 56.100 0.121 0.000 1.523 83 R CB -0.052 30.310 30.300 0.103 0.000 1.422 83 R HN -0.115 nan 8.270 nan 0.000 0.759 84 T N -3.995 110.596 114.554 0.062 0.000 2.538 84 T HA 0.262 4.612 4.350 0.000 0.000 0.237 84 T C 0.251 174.971 174.700 0.034 0.000 0.818 84 T CA -0.498 61.622 62.100 0.034 0.000 1.193 84 T CB 0.916 69.791 68.868 0.012 0.000 1.497 84 T HN -0.027 nan 8.240 nan 0.000 0.503 85 D N -0.539 119.874 120.400 0.022 0.000 2.423 85 D HA 0.226 4.866 4.640 0.000 0.000 0.212 85 D C 0.652 176.965 176.300 0.021 0.000 1.060 85 D CA 0.022 54.035 54.000 0.021 0.000 0.872 85 D CB 0.468 41.277 40.800 0.014 0.000 1.012 85 D HN 0.405 nan 8.370 nan 0.000 0.503 86 R N 1.143 121.652 120.500 0.015 0.000 2.352 86 R HA 0.655 4.995 4.340 0.000 0.000 0.304 86 R C -0.716 175.590 176.300 0.011 0.000 1.104 86 R CA -0.445 55.662 56.100 0.012 0.000 0.991 86 R CB 0.630 30.929 30.300 -0.002 0.000 1.140 86 R HN -0.010 nan 8.270 nan 0.000 0.540 87 A N 3.492 126.337 122.820 0.042 0.000 2.310 87 A HA 0.237 4.557 4.320 0.000 0.000 0.260 87 A C -0.222 177.384 177.584 0.036 0.000 1.112 87 A CA -0.505 51.578 52.037 0.076 0.000 0.804 87 A CB 0.438 19.533 19.000 0.160 0.000 1.081 87 A HN 0.774 nan 8.150 nan 0.000 0.499 88 L N 1.248 122.493 121.223 0.038 0.000 2.603 88 L HA 0.286 4.626 4.340 0.000 0.000 0.242 88 L C 0.673 177.712 176.870 0.282 0.000 1.169 88 L CA -0.352 54.472 54.840 -0.025 0.000 1.029 88 L CB -0.781 40.986 42.059 -0.487 0.000 1.361 88 L HN 1.049 nan 8.230 nan 0.000 0.439 89 R N 0.843 121.463 120.500 0.200 0.000 3.830 89 R HA -0.321 4.019 4.340 0.000 0.000 0.431 89 R C 0.012 176.460 176.300 0.246 0.000 0.243 89 R CA 1.792 58.006 56.100 0.190 0.000 1.371 89 R CB -1.337 29.058 30.300 0.159 0.000 0.946 89 R HN 0.444 nan 8.270 nan 0.000 0.585 90 K N -0.192 120.347 120.400 0.231 0.000 2.688 90 K HA 0.555 4.875 4.320 0.000 0.000 0.270 90 K C -1.989 174.647 176.600 0.059 0.000 1.013 90 K CA -0.408 55.927 56.287 0.080 0.000 0.924 90 K CB 0.800 33.297 32.500 -0.004 0.000 1.378 90 K HN 0.263 nan 8.250 nan 0.000 0.402 91 L N 2.590 123.792 121.223 -0.036 0.000 2.325 91 L HA 0.450 4.790 4.340 0.000 0.000 0.281 91 L C 0.311 177.147 176.870 -0.056 0.000 1.004 91 L CA -0.863 53.981 54.840 0.006 0.000 0.823 91 L CB 2.047 44.164 42.059 0.097 0.000 1.236 91 L HN 0.761 nan 8.230 nan 0.000 0.415 92 E N 4.016 124.197 120.200 -0.030 0.000 2.053 92 E HA 0.503 4.853 4.350 0.000 0.000 0.297 92 E C -0.237 176.342 176.600 -0.036 0.000 1.173 92 E CA -0.032 56.341 56.400 -0.046 0.000 1.219 92 E CB 0.227 29.903 29.700 -0.041 0.000 1.103 92 E HN 0.604 nan 8.360 nan 0.000 0.476 93 A N 1.702 124.497 122.820 -0.042 0.000 2.489 93 A HA 0.640 4.960 4.320 0.000 0.000 0.293 93 A C -1.105 176.465 177.584 -0.024 0.000 1.004 93 A CA -0.790 51.240 52.037 -0.012 0.000 0.626 93 A CB 1.029 20.054 19.000 0.042 0.000 1.345 93 A HN 0.270 nan 8.150 nan 0.000 0.447 94 M N 0.249 119.850 119.600 0.001 0.000 2.550 94 M HA 0.639 5.119 4.480 0.000 0.000 0.292 94 M C -1.673 174.643 176.300 0.026 0.000 1.221 94 M CA -0.701 54.589 55.300 -0.017 0.000 0.873 94 M CB 2.116 34.687 32.600 -0.048 0.000 1.727 94 M HN 0.567 nan 8.290 nan 0.000 0.459 95 L N 2.248 123.470 121.223 -0.002 0.000 2.362 95 L HA 0.649 4.989 4.340 0.000 0.000 0.271 95 L C -1.233 175.604 176.870 -0.055 0.000 1.002 95 L CA -0.257 54.588 54.840 0.007 0.000 0.818 95 L CB 2.038 44.084 42.059 -0.022 0.000 1.298 95 L HN 0.594 nan 8.230 nan 0.000 0.420 96 I N 4.569 125.120 120.570 -0.031 0.000 2.411 96 I HA 0.415 4.585 4.170 0.000 0.000 0.284 96 I C -0.856 175.249 176.117 -0.019 0.000 1.012 96 I CA -0.763 60.511 61.300 -0.043 0.000 1.119 96 I CB 1.565 39.541 38.000 -0.040 0.000 1.261 96 I HN 0.342 nan 8.210 nan 0.000 0.448 97 V N 3.589 123.476 119.914 -0.046 0.000 2.555 97 V HA 1.015 5.135 4.120 0.000 0.000 0.302 97 V C -0.318 175.809 176.094 0.055 0.000 1.038 97 V CA -0.436 61.879 62.300 0.025 0.000 0.887 97 V CB 1.524 33.321 31.823 -0.043 0.000 0.991 97 V HN 0.750 nan 8.190 nan 0.000 0.434 98 A N 3.387 126.260 122.820 0.089 0.000 2.566 98 A HA 0.840 5.160 4.320 0.000 0.000 0.297 98 A C -1.205 176.424 177.584 0.075 0.000 1.059 98 A CA -0.231 51.847 52.037 0.068 0.000 0.691 98 A CB 1.863 20.887 19.000 0.039 0.000 1.282 98 A HN 1.239 nan 8.150 nan 0.000 0.401 99 D N 0.687 121.122 120.400 0.058 0.000 2.727 99 D HA 0.599 5.239 4.640 0.000 0.000 0.264 99 D C 1.000 177.318 176.300 0.030 0.000 1.101 99 D CA 0.246 54.273 54.000 0.044 0.000 1.122 99 D CB 0.193 41.009 40.800 0.027 0.000 1.390 99 D HN 0.574 nan 8.370 nan 0.000 0.606 100 E N -1.035 119.179 120.200 0.024 0.000 2.273 100 E HA -0.063 4.287 4.350 0.000 0.000 0.198 100 E C 1.806 178.413 176.600 0.012 0.000 1.002 100 E CA 2.858 59.269 56.400 0.019 0.000 0.828 100 E CB -1.086 28.625 29.700 0.017 0.000 0.747 100 E HN 0.696 nan 8.360 nan 0.000 0.491 101 K N -0.310 120.095 120.400 0.009 0.000 2.273 101 K HA 0.271 4.591 4.320 0.000 0.000 0.206 101 K C 1.341 177.945 176.600 0.006 0.000 1.072 101 K CA 0.854 57.143 56.287 0.003 0.000 0.953 101 K CB 0.419 32.915 32.500 -0.007 0.000 1.043 101 K HN 0.327 nan 8.250 nan 0.000 0.477 102 E N -0.196 120.012 120.200 0.013 0.000 2.334 102 E HA 0.585 4.935 4.350 0.000 0.000 0.256 102 E C -1.075 175.540 176.600 0.025 0.000 0.958 102 E CA -0.473 55.937 56.400 0.017 0.000 0.821 102 E CB 1.873 31.586 29.700 0.020 0.000 1.269 102 E HN 0.425 nan 8.360 nan 0.000 0.413 103 S N 0.018 115.731 115.700 0.021 0.000 2.592 103 S HA 0.680 5.150 4.470 0.000 0.000 0.275 103 S C -0.693 173.912 174.600 0.007 0.000 1.169 103 S CA -0.817 57.394 58.200 0.018 0.000 0.958 103 S CB 0.666 63.870 63.200 0.008 0.000 1.095 103 S HN 0.352 nan 8.310 nan 0.000 0.471 104 L N 2.290 123.513 121.223 -0.001 0.000 2.251 104 L HA 0.736 5.076 4.340 0.000 0.000 0.244 104 L C -1.151 175.690 176.870 -0.048 0.000 1.095 104 L CA -1.221 53.607 54.840 -0.020 0.000 0.910 104 L CB 1.991 44.044 42.059 -0.011 0.000 1.516 104 L HN 0.833 nan 8.230 nan 0.000 0.429 105 I N 1.113 121.649 120.570 -0.058 0.000 2.571 105 I HA 0.514 4.684 4.170 0.000 0.000 0.289 105 I C -1.709 174.361 176.117 -0.079 0.000 1.115 105 I CA -0.314 60.944 61.300 -0.071 0.000 1.045 105 I CB 1.925 39.892 38.000 -0.055 0.000 1.238 105 I HN 0.427 nan 8.210 nan 0.000 0.424 106 I N 6.304 126.812 120.570 -0.102 0.000 2.498 106 I HA 0.382 4.552 4.170 0.000 0.000 0.290 106 I C 0.112 176.177 176.117 -0.087 0.000 1.032 106 I CA -0.580 60.668 61.300 -0.086 0.000 1.073 106 I CB 2.323 40.257 38.000 -0.111 0.000 1.251 106 I HN 0.556 nan 8.210 nan 0.000 0.426 107 T N 0.889 115.371 114.554 -0.120 0.000 2.928 107 T HA 0.371 4.721 4.350 0.000 0.000 0.284 107 T C 1.122 175.607 174.700 -0.359 0.000 1.008 107 T CA -0.474 61.515 62.100 -0.185 0.000 1.057 107 T CB 1.773 70.527 68.868 -0.190 0.000 1.018 107 T HN 0.763 nan 8.240 nan 0.000 0.493 108 G N 0.689 109.265 108.800 -0.373 0.000 2.776 108 G HA2 0.085 4.045 3.960 0.000 0.000 0.209 108 G HA3 0.085 4.045 3.960 0.000 0.000 0.209 108 G C 1.024 175.247 174.900 -1.128 0.000 1.145 108 G CA 0.015 44.745 45.100 -0.618 0.000 0.791 108 G HN 0.826 nan 8.290 nan 0.000 0.530 109 I N -0.135 119.922 120.570 -0.856 0.000 3.228 109 I HA 0.220 4.390 4.170 0.000 0.000 0.279 109 I C 1.456 177.048 176.117 -0.875 0.000 1.221 109 I CA 0.639 61.490 61.300 -0.748 0.000 1.458 109 I CB 0.225 38.010 38.000 -0.358 0.000 1.105 109 I HN 0.209 nan 8.210 nan 0.000 0.445 110 G N 3.259 111.562 108.800 -0.829 0.000 2.943 110 G HA2 -0.050 3.910 3.960 0.000 0.000 0.250 110 G HA3 -0.050 3.910 3.960 0.000 0.000 0.250 110 G C -1.137 173.761 174.900 -0.004 0.000 0.996 110 G CA -0.224 44.772 45.100 -0.174 0.000 1.248 110 G HN 0.446 nan 8.290 nan 0.000 0.589 111 D N -1.654 118.737 120.400 -0.015 0.000 2.685 111 D HA 0.525 5.165 4.640 0.000 0.000 0.236 111 D C -0.612 175.689 176.300 0.002 0.000 1.233 111 D CA -0.537 53.466 54.000 0.004 0.000 0.760 111 D CB 1.219 41.998 40.800 -0.034 0.000 1.410 111 D HN 0.760 nan 8.370 nan 0.000 0.439 112 V N 0.021 119.944 119.914 0.015 0.000 2.555 112 V HA 0.776 4.896 4.120 0.000 0.000 0.302 112 V C -0.234 175.856 176.094 -0.005 0.000 1.038 112 V CA -0.824 61.480 62.300 0.007 0.000 0.887 112 V CB 1.777 33.619 31.823 0.030 0.000 0.991 112 V HN 0.608 nan 8.190 nan 0.000 0.434 113 V N 3.760 123.663 119.914 -0.017 0.000 2.656 113 V HA 0.463 4.583 4.120 0.000 0.000 0.307 113 V C -0.478 175.606 176.094 -0.016 0.000 1.051 113 V CA -0.636 61.654 62.300 -0.018 0.000 0.893 113 V CB 1.967 33.773 31.823 -0.028 0.000 0.999 113 V HN 0.939 nan 8.190 nan 0.000 0.426 114 Q N 3.758 123.551 119.800 -0.011 0.000 2.245 114 Q HA 0.468 4.808 4.340 0.000 0.000 0.256 114 Q C -2.280 173.713 176.000 -0.012 0.000 0.942 114 Q CA -1.611 54.187 55.803 -0.008 0.000 0.896 114 Q CB 1.975 30.711 28.738 -0.003 0.000 1.272 114 Q HN 0.517 nan 8.270 nan 0.000 0.442 115 P HA 0.027 nan 4.420 nan 0.000 0.278 115 P C -0.528 176.765 177.300 -0.011 0.000 1.270 115 P CA 0.081 63.172 63.100 -0.014 0.000 0.800 115 P CB 0.373 32.065 31.700 -0.013 0.000 1.142 116 E N -1.222 118.971 120.200 -0.012 0.000 2.303 116 E HA 0.515 4.865 4.350 0.000 0.000 0.254 116 E C 1.468 178.063 176.600 -0.008 0.000 0.979 116 E CA 0.061 56.456 56.400 -0.009 0.000 0.843 116 E CB -0.984 28.709 29.700 -0.010 0.000 1.245 116 E HN 0.425 nan 8.360 nan 0.000 0.413 117 E N 0.301 120.497 120.200 -0.006 0.000 2.276 117 E HA -0.413 3.937 4.350 0.000 0.000 0.226 117 E C 1.546 178.143 176.600 -0.006 0.000 1.090 117 E CA 3.009 59.406 56.400 -0.005 0.000 0.930 117 E CB -1.443 28.254 29.700 -0.005 0.000 0.791 117 E HN 0.867 nan 8.360 nan 0.000 0.467 118 D N -1.832 118.564 120.400 -0.007 0.000 2.264 118 D HA 0.223 4.863 4.640 0.000 0.000 0.208 118 D C 1.362 177.656 176.300 -0.009 0.000 0.966 118 D CA 2.280 56.275 54.000 -0.008 0.000 0.864 118 D CB -0.612 40.183 40.800 -0.009 0.000 0.933 118 D HN 1.432 nan 8.370 nan 0.000 0.499 119 Q N -0.620 119.174 119.800 -0.009 0.000 2.464 119 Q HA -0.153 4.187 4.340 0.000 0.000 0.304 119 Q C -0.045 175.946 176.000 -0.014 0.000 1.401 119 Q CA 1.360 57.157 55.803 -0.010 0.000 0.806 119 Q CB -2.997 25.737 28.738 -0.006 0.000 1.134 119 Q HN 0.683 nan 8.270 nan 0.000 0.411 120 I N -0.134 120.425 120.570 -0.018 0.000 2.433 120 I HA 0.790 4.960 4.170 0.000 0.000 0.292 120 I C 0.418 176.518 176.117 -0.029 0.000 1.001 120 I CA -1.132 60.154 61.300 -0.024 0.000 1.119 120 I CB 1.888 39.873 38.000 -0.024 0.000 1.289 120 I HN 0.461 nan 8.210 nan 0.000 0.438 121 L N 5.150 126.352 121.223 -0.035 0.000 2.401 121 L HA 0.875 5.215 4.340 0.000 0.000 0.266 121 L C -0.626 176.213 176.870 -0.050 0.000 0.991 121 L CA -0.637 54.179 54.840 -0.040 0.000 0.818 121 L CB 2.218 44.255 42.059 -0.037 0.000 1.321 121 L HN 0.739 nan 8.230 nan 0.000 0.413 122 A N 3.902 126.689 122.820 -0.055 0.000 2.517 122 A HA 0.868 5.188 4.320 0.000 0.000 0.297 122 A C -1.183 176.358 177.584 -0.071 0.000 1.050 122 A CA -0.426 51.572 52.037 -0.065 0.000 0.694 122 A CB 1.859 20.821 19.000 -0.063 0.000 1.277 122 A HN 0.686 nan 8.150 nan 0.000 0.400 123 I N -1.141 119.383 120.570 -0.076 0.000 3.191 123 I HA 0.985 5.155 4.170 0.000 0.000 0.313 123 I C 0.317 176.385 176.117 -0.083 0.000 1.193 123 I CA -0.466 60.786 61.300 -0.079 0.000 0.968 123 I CB 2.109 40.067 38.000 -0.069 0.000 1.262 123 I HN 2.082 nan 8.210 nan 0.000 0.456 124 G N 1.965 110.716 108.800 -0.082 0.000 2.592 124 G HA2 -0.104 3.856 3.960 0.000 0.000 0.684 124 G HA3 -0.104 3.856 3.960 0.000 0.000 0.684 124 G C 0.255 175.104 174.900 -0.085 0.000 1.291 124 G CA -0.004 45.050 45.100 -0.077 0.000 0.891 124 G HN 1.426 nan 8.290 nan 0.000 0.544 125 S N -0.804 114.860 115.700 -0.060 0.000 2.351 125 S HA 0.055 4.525 4.470 0.000 0.000 0.220 125 S C 2.414 176.954 174.600 -0.100 0.000 1.035 125 S CA 2.257 60.432 58.200 -0.041 0.000 1.031 125 S CB -0.721 62.510 63.200 0.052 0.000 0.928 125 S HN 2.269 nan 8.310 nan 0.000 0.433 126 G N 1.096 109.875 108.800 -0.035 0.000 3.155 126 G HA2 0.426 4.386 3.960 0.000 0.000 0.213 126 G HA3 0.426 4.386 3.960 0.000 0.000 0.213 126 G C 0.955 175.745 174.900 -0.184 0.000 1.196 126 G CA 0.202 45.268 45.100 -0.057 0.000 0.846 126 G HN 0.642 nan 8.290 nan 0.000 0.516 127 G N 2.136 110.807 108.800 -0.215 0.000 2.941 127 G HA2 -0.340 3.620 3.960 0.000 0.000 0.206 127 G HA3 -0.340 3.620 3.960 0.000 0.000 0.206 127 G C 1.628 176.414 174.900 -0.190 0.000 1.403 127 G CA 0.962 45.958 45.100 -0.174 0.000 0.805 127 G HN 0.431 nan 8.290 nan 0.000 0.689 128 N N 0.128 118.681 118.700 -0.244 0.000 2.251 128 N HA -0.222 4.518 4.740 0.000 0.000 0.196 128 N C 1.881 177.361 175.510 -0.051 0.000 0.993 128 N CA 1.865 54.816 53.050 -0.165 0.000 0.896 128 N CB -0.526 37.849 38.487 -0.186 0.000 0.994 128 N HN 0.699 nan 8.380 nan 0.000 0.452 129 Y N 1.225 121.521 120.300 -0.007 0.000 2.070 129 Y HA -0.166 4.384 4.550 0.000 0.000 0.279 129 Y C 2.801 178.694 175.900 -0.013 0.000 1.134 129 Y CA 0.732 58.828 58.100 -0.006 0.000 1.113 129 Y CB -0.411 38.050 38.460 0.002 0.000 0.981 129 Y HN 0.062 nan 8.280 nan 0.000 0.487 130 A N 0.283 123.185 122.820 0.136 0.000 1.948 130 A HA -0.248 4.072 4.320 0.000 0.000 0.220 130 A C 2.135 179.729 177.584 0.015 0.000 1.177 130 A CA 1.895 53.961 52.037 0.049 0.000 0.636 130 A CB -1.081 17.922 19.000 0.005 0.000 0.815 130 A HN 0.497 nan 8.150 nan 0.000 0.449 131 L N 0.232 121.457 121.223 0.002 0.000 1.970 131 L HA -0.134 4.206 4.340 0.000 0.000 0.212 131 L C 2.419 179.292 176.870 0.007 0.000 1.071 131 L CA 2.876 57.709 54.840 -0.011 0.000 0.751 131 L CB -1.100 40.942 42.059 -0.028 0.000 0.889 131 L HN 0.280 nan 8.230 nan 0.000 0.432 132 S N 0.191 115.910 115.700 0.031 0.000 2.402 132 S HA -0.192 4.278 4.470 0.000 0.000 0.233 132 S C 2.060 176.675 174.600 0.026 0.000 1.030 132 S CA 1.173 59.395 58.200 0.036 0.000 1.003 132 S CB -0.787 62.453 63.200 0.067 0.000 0.813 132 S HN 0.731 nan 8.310 nan 0.000 0.477 133 A N 1.888 124.726 122.820 0.030 0.000 1.855 133 A HA 0.189 4.509 4.320 0.000 0.000 0.215 133 A C 2.388 179.971 177.584 -0.002 0.000 1.191 133 A CA 1.628 53.673 52.037 0.014 0.000 0.613 133 A CB -1.388 17.622 19.000 0.015 0.000 0.829 133 A HN 0.506 nan 8.150 nan 0.000 0.442 134 A N 0.126 122.940 122.820 -0.010 0.000 1.848 134 A HA -0.278 4.042 4.320 0.000 0.000 0.217 134 A C 2.186 179.762 177.584 -0.013 0.000 1.220 134 A CA 2.098 54.123 52.037 -0.021 0.000 0.645 134 A CB -0.856 18.127 19.000 -0.029 0.000 0.842 134 A HN 0.555 nan 8.150 nan 0.000 0.451 135 R N -0.743 119.752 120.500 -0.009 0.000 2.159 135 R HA -0.275 4.065 4.340 0.000 0.000 0.252 135 R C 2.461 178.759 176.300 -0.004 0.000 1.144 135 R CA 1.662 57.758 56.100 -0.006 0.000 0.961 135 R CB -0.816 29.482 30.300 -0.004 0.000 0.877 135 R HN 0.594 nan 8.270 nan 0.000 0.444 136 A N 1.107 123.927 122.820 -0.001 0.000 1.873 136 A HA -0.205 4.115 4.320 0.000 0.000 0.218 136 A C 2.059 179.642 177.584 -0.003 0.000 1.193 136 A CA 1.424 53.461 52.037 0.000 0.000 0.629 136 A CB -0.507 18.494 19.000 0.003 0.000 0.826 136 A HN 0.105 nan 8.150 nan 0.000 0.447 137 L N -0.638 120.582 121.223 -0.005 0.000 1.950 137 L HA -0.102 4.238 4.340 0.000 0.000 0.210 137 L C 2.631 179.497 176.870 -0.006 0.000 1.079 137 L CA 1.689 56.525 54.840 -0.006 0.000 0.754 137 L CB -1.242 40.810 42.059 -0.011 0.000 0.889 137 L HN 0.194 nan 8.230 nan 0.000 0.433 138 V N -0.038 119.871 119.914 -0.008 0.000 2.311 138 V HA -0.387 3.733 4.120 0.000 0.000 0.256 138 V C 2.407 178.498 176.094 -0.004 0.000 1.077 138 V CA 2.198 64.494 62.300 -0.007 0.000 1.067 138 V CB -0.667 31.150 31.823 -0.009 0.000 0.659 138 V HN 0.541 nan 8.190 nan 0.000 0.451 139 E N -0.680 119.518 120.200 -0.004 0.000 2.230 139 E HA -0.037 4.313 4.350 0.000 0.000 0.192 139 E C 1.271 177.870 176.600 -0.002 0.000 0.987 139 E CA 0.687 57.086 56.400 -0.003 0.000 0.841 139 E CB -0.036 29.663 29.700 -0.002 0.000 0.783 139 E HN 0.628 nan 8.360 nan 0.000 0.481 140 N N 0.179 118.878 118.700 -0.001 0.000 2.200 140 N HA 0.040 4.780 4.740 0.000 0.000 0.224 140 N C -0.417 175.093 175.510 -0.000 0.000 1.179 140 N CA 0.224 53.274 53.050 -0.001 0.000 0.877 140 N CB 1.746 40.233 38.487 -0.001 0.000 1.072 140 N HN -0.054 nan 8.380 nan 0.000 0.519 141 T N -0.029 114.524 114.554 -0.000 0.000 2.868 141 T HA 0.191 4.541 4.350 0.000 0.000 0.306 141 T C -1.578 173.123 174.700 0.002 0.000 1.224 141 T CA -0.405 61.696 62.100 0.001 0.000 1.012 141 T CB 1.573 70.442 68.868 0.001 0.000 1.221 141 T HN -0.184 nan 8.240 nan 0.000 0.499 142 E N 3.528 123.729 120.200 0.003 0.000 2.127 142 E HA 0.334 4.684 4.350 0.000 0.000 0.262 142 E C -0.558 176.046 176.600 0.007 0.000 1.144 142 E CA -0.097 56.306 56.400 0.004 0.000 1.144 142 E CB 0.135 29.837 29.700 0.004 0.000 1.297 142 E HN 0.457 nan 8.360 nan 0.000 0.469 143 L N 1.137 122.364 121.223 0.007 0.000 2.334 143 L HA 0.287 4.627 4.340 0.000 0.000 0.273 143 L C 0.731 177.611 176.870 0.015 0.000 1.013 143 L CA -0.962 53.884 54.840 0.011 0.000 0.816 143 L CB 1.735 43.798 42.059 0.007 0.000 1.278 143 L HN 0.209 nan 8.230 nan 0.000 0.431 144 S N 1.208 116.924 115.700 0.027 0.000 2.552 144 S HA 0.095 4.565 4.470 0.000 0.000 0.289 144 S C 1.168 175.794 174.600 0.043 0.000 1.304 144 S CA -0.049 58.175 58.200 0.040 0.000 1.063 144 S CB 1.406 64.641 63.200 0.058 0.000 0.848 144 S HN 0.747 nan 8.310 nan 0.000 0.499 145 A N 1.982 124.825 122.820 0.039 0.000 2.084 145 A HA -0.185 4.135 4.320 0.000 0.000 0.221 145 A C 2.098 179.698 177.584 0.027 0.000 1.161 145 A CA 1.788 53.839 52.037 0.023 0.000 0.653 145 A CB -1.156 17.857 19.000 0.022 0.000 0.802 145 A HN 1.065 nan 8.150 nan 0.000 0.457 146 H N -0.458 118.596 119.070 -0.027 0.000 2.294 146 H HA -0.020 4.536 4.556 0.000 0.000 0.306 146 H C 1.925 177.225 175.328 -0.047 0.000 1.065 146 H CA 1.684 57.711 56.048 -0.036 0.000 1.343 146 H CB -0.192 29.557 29.762 -0.022 0.000 1.396 146 H HN 0.608 nan 8.280 nan 0.000 0.506 147 E N 0.408 120.690 120.200 0.137 0.000 2.114 147 E HA -0.175 4.175 4.350 0.000 0.000 0.199 147 E C 2.506 179.076 176.600 -0.050 0.000 1.008 147 E CA 1.366 57.802 56.400 0.060 0.000 0.810 147 E CB 0.032 29.777 29.700 0.075 0.000 0.739 147 E HN 0.490 nan 8.360 nan 0.000 0.456 148 I N 0.248 120.789 120.570 -0.048 0.000 2.090 148 I HA -0.270 3.900 4.170 0.000 0.000 0.236 148 I C 2.371 178.412 176.117 -0.126 0.000 1.064 148 I CA 0.933 62.194 61.300 -0.066 0.000 1.324 148 I CB -0.421 37.551 38.000 -0.045 0.000 1.044 148 I HN 0.022 nan 8.210 nan 0.000 0.399 149 V N 0.848 120.663 119.914 -0.164 0.000 2.546 149 V HA -0.285 3.835 4.120 0.000 0.000 0.254 149 V C 2.520 178.406 176.094 -0.346 0.000 1.076 149 V CA 1.817 63.980 62.300 -0.228 0.000 1.087 149 V CB -0.715 30.968 31.823 -0.232 0.000 0.674 149 V HN 0.471 nan 8.190 nan 0.000 0.470 150 E N 0.941 120.910 120.200 -0.386 0.000 2.008 150 E HA -0.187 4.163 4.350 0.000 0.000 0.191 150 E C 2.539 178.957 176.600 -0.304 0.000 0.986 150 E CA 1.851 57.981 56.400 -0.450 0.000 0.807 150 E CB -0.201 29.306 29.700 -0.321 0.000 0.766 150 E HN 0.550 nan 8.360 nan 0.000 0.450 151 K N 0.905 121.214 120.400 -0.151 0.000 2.059 151 K HA -0.153 4.167 4.320 0.000 0.000 0.212 151 K C 2.386 178.946 176.600 -0.067 0.000 1.050 151 K CA 2.093 58.340 56.287 -0.067 0.000 0.927 151 K CB -1.286 31.193 32.500 -0.036 0.000 0.714 151 K HN 0.176 nan 8.250 nan 0.000 0.447 152 S N 0.566 116.207 115.700 -0.098 0.000 2.382 152 S HA -0.009 4.461 4.470 0.000 0.000 0.228 152 S C 2.013 176.573 174.600 -0.066 0.000 1.027 152 S CA 1.243 59.402 58.200 -0.068 0.000 0.991 152 S CB -0.286 62.870 63.200 -0.075 0.000 0.823 152 S HN 0.455 nan 8.310 nan 0.000 0.469 153 L N 0.864 121.982 121.223 -0.175 0.000 2.046 153 L HA -0.145 4.195 4.340 0.000 0.000 0.208 153 L C 2.734 179.679 176.870 0.125 0.000 1.077 153 L CA 1.398 56.154 54.840 -0.141 0.000 0.747 153 L CB -0.498 41.184 42.059 -0.629 0.000 0.896 153 L HN 0.298 nan 8.230 nan 0.000 0.432 154 R N 0.486 121.080 120.500 0.157 0.000 2.103 154 R HA -0.234 4.106 4.340 0.000 0.000 0.234 154 R C 2.280 178.656 176.300 0.127 0.000 1.132 154 R CA 1.937 58.188 56.100 0.250 0.000 0.925 154 R CB -0.325 30.090 30.300 0.192 0.000 0.842 154 R HN 0.070 nan 8.270 nan 0.000 0.430 155 I N 1.255 121.866 120.570 0.068 0.000 2.143 155 I HA -0.349 3.822 4.170 0.000 0.000 0.245 155 I C 2.458 178.603 176.117 0.047 0.000 1.068 155 I CA 2.010 63.332 61.300 0.038 0.000 1.326 155 I CB -0.855 37.160 38.000 0.025 0.000 1.028 155 I HN 0.409 nan 8.210 nan 0.000 0.412 156 A N 0.008 122.885 122.820 0.096 0.000 1.902 156 A HA -0.070 4.250 4.320 0.000 0.000 0.217 156 A C 2.503 180.169 177.584 0.136 0.000 1.181 156 A CA 1.753 53.884 52.037 0.157 0.000 0.623 156 A CB -1.516 17.589 19.000 0.176 0.000 0.818 156 A HN 0.469 nan 8.150 nan 0.000 0.443 157 G N -0.532 108.349 108.800 0.134 0.000 2.448 157 G HA2 -0.182 3.778 3.960 0.000 0.000 0.219 157 G HA3 -0.182 3.778 3.960 0.000 0.000 0.219 157 G C 0.835 175.758 174.900 0.037 0.000 1.127 157 G CA 1.114 46.274 45.100 0.099 0.000 0.766 157 G HN 0.447 nan 8.290 nan 0.000 0.552 158 D N -0.360 120.051 120.400 0.020 0.000 2.336 158 D HA 0.169 4.809 4.640 0.000 0.000 0.229 158 D C 1.858 178.118 176.300 -0.066 0.000 1.061 158 D CA 0.229 54.216 54.000 -0.022 0.000 0.875 158 D CB 0.398 41.187 40.800 -0.019 0.000 0.904 158 D HN 0.433 nan 8.370 nan 0.000 0.525 159 I N -1.335 119.189 120.570 -0.077 0.000 4.578 159 I HA 0.057 4.227 4.170 0.000 0.000 0.312 159 I C 0.552 176.613 176.117 -0.093 0.000 1.224 159 I CA -0.043 61.149 61.300 -0.180 0.000 1.318 159 I CB 0.953 38.688 38.000 -0.442 0.000 1.388 159 I HN -0.084 nan 8.210 nan 0.000 0.461 160 C N 3.232 122.566 119.300 0.056 0.000 2.499 160 C HA 0.252 4.712 4.460 0.000 0.000 0.386 160 C C 2.100 177.097 174.990 0.011 0.000 1.293 160 C CA -0.543 58.560 59.018 0.142 0.000 1.884 160 C CB 0.333 28.235 27.740 0.270 0.000 2.509 160 C HN 0.363 nan 8.230 nan 0.000 0.566 161 V N 3.307 123.145 119.914 -0.128 0.000 3.510 161 V HA 0.178 4.298 4.120 0.000 0.000 0.270 161 V C 0.642 176.517 176.094 -0.365 0.000 1.201 161 V CA 1.178 63.297 62.300 -0.302 0.000 1.166 161 V CB -1.050 30.479 31.823 -0.491 0.000 0.825 161 V HN 0.779 nan 8.190 nan 0.000 0.484 162 F N 0.679 120.648 119.950 0.032 0.000 2.850 162 F HA 0.566 5.093 4.527 0.000 0.000 0.306 162 F C 0.566 176.377 175.800 0.020 0.000 1.162 162 F CA -0.390 57.621 58.000 0.019 0.000 1.327 162 F CB 0.347 39.357 39.000 0.016 0.000 0.953 162 F HN 0.048 nan 8.300 nan 0.000 0.507 163 T N 0.287 114.934 114.554 0.156 0.000 2.993 163 T HA 0.314 4.664 4.350 0.000 0.000 0.312 163 T C -0.607 174.127 174.700 0.056 0.000 1.115 163 T CA -0.969 61.199 62.100 0.113 0.000 1.027 163 T CB 2.144 71.091 68.868 0.132 0.000 1.116 163 T HN 0.291 nan 8.240 nan 0.000 0.464 164 N N -0.692 118.023 118.700 0.026 0.000 2.525 164 N HA 0.500 5.240 4.740 0.000 0.000 0.288 164 N C 0.990 176.406 175.510 -0.156 0.000 1.242 164 N CA -0.858 52.161 53.050 -0.052 0.000 0.905 164 N CB 1.328 39.773 38.487 -0.070 0.000 1.258 164 N HN 0.505 nan 8.380 nan 0.000 0.551 165 T N -3.905 110.472 114.554 -0.295 0.000 3.081 165 T HA -0.003 4.347 4.350 0.000 0.000 0.255 165 T C 0.579 174.576 174.700 -1.172 0.000 1.113 165 T CA 0.126 61.835 62.100 -0.652 0.000 1.082 165 T CB -0.397 68.252 68.868 -0.364 0.000 0.939 165 T HN 0.485 nan 8.240 nan 0.000 0.506 166 N N 2.018 120.352 118.700 -0.610 0.000 2.508 166 N HA 0.227 4.967 4.740 0.000 0.000 0.253 166 N C -1.222 174.102 175.510 -0.310 0.000 1.145 166 N CA -0.294 52.492 53.050 -0.440 0.000 0.973 166 N CB -0.163 38.210 38.487 -0.190 0.000 1.305 166 N HN 0.382 nan 8.380 nan 0.000 0.506 167 F N -0.427 119.518 119.950 -0.009 0.000 2.594 167 F HA 0.608 5.135 4.527 0.000 0.000 0.335 167 F C 0.488 176.280 175.800 -0.013 0.000 1.058 167 F CA -1.577 56.411 58.000 -0.021 0.000 0.981 167 F CB 0.208 39.187 39.000 -0.036 0.000 1.289 167 F HN 0.000 nan 8.300 nan 0.000 0.490 168 T N -0.258 114.435 114.554 0.233 0.000 2.809 168 T HA 0.794 5.144 4.350 0.000 0.000 0.284 168 T C -0.841 173.892 174.700 0.054 0.000 0.992 168 T CA -0.476 61.700 62.100 0.126 0.000 0.957 168 T CB 0.512 69.430 68.868 0.083 0.000 0.942 168 T HN 0.628 nan 8.240 nan 0.000 0.439 169 I N 2.512 123.111 120.570 0.049 0.000 2.433 169 I HA 0.519 4.689 4.170 0.000 0.000 0.292 169 I C -0.266 175.891 176.117 0.066 0.000 1.001 169 I CA -0.969 60.330 61.300 -0.001 0.000 1.119 169 I CB 1.774 39.714 38.000 -0.099 0.000 1.289 169 I HN 0.504 nan 8.210 nan 0.000 0.438 170 E N 6.089 126.319 120.200 0.050 0.000 2.210 170 E HA 0.437 4.787 4.350 0.000 0.000 0.266 170 E C -0.989 175.657 176.600 0.077 0.000 0.883 170 E CA -0.551 55.893 56.400 0.074 0.000 0.761 170 E CB 2.588 32.329 29.700 0.069 0.000 1.156 170 E HN 0.716 nan 8.360 nan 0.000 0.412 171 E N 2.160 122.415 120.200 0.091 0.000 2.393 171 E HA 0.743 5.093 4.350 0.000 0.000 0.265 171 E C -0.713 175.925 176.600 0.062 0.000 0.941 171 E CA -0.959 55.490 56.400 0.082 0.000 0.801 171 E CB 1.659 31.426 29.700 0.111 0.000 1.313 171 E HN 0.182 nan 8.360 nan 0.000 0.435 172 L N 1.054 122.309 121.223 0.052 0.000 2.410 172 L HA 0.542 4.882 4.340 0.000 0.000 0.270 172 L C -2.374 174.516 176.870 0.034 0.000 0.983 172 L CA -1.901 52.965 54.840 0.044 0.000 0.822 172 L CB 2.234 44.321 42.059 0.046 0.000 1.285 172 L HN 0.568 nan 8.230 nan 0.000 0.409 173 P HA 0.000 nan 4.420 nan 0.000 0.216 173 P CA 0.000 63.119 63.100 0.031 0.000 0.800 173 P CB 0.000 31.717 31.700 0.028 0.000 0.726