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_N 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 0.000 174.723 174.700 0.038 0.000 1.109 1 T CA 0.000 62.137 62.100 0.061 0.000 1.349 1 T CB 0.000 68.866 68.868 -0.003 0.000 0.612 2 T N 4.092 118.657 114.554 0.020 0.000 3.011 2 T HA 0.572 4.923 4.350 0.000 0.000 0.303 2 T C -0.806 173.868 174.700 -0.044 0.000 0.997 2 T CA -0.676 61.419 62.100 -0.007 0.000 1.007 2 T CB 0.837 69.716 68.868 0.018 0.000 1.017 2 T HN 0.415 nan 8.240 nan 0.000 0.443 3 I N 3.618 124.154 120.570 -0.057 0.000 2.382 3 I HA 0.560 4.730 4.170 0.000 0.000 0.286 3 I C -0.321 175.761 176.117 -0.059 0.000 1.002 3 I CA -0.927 60.336 61.300 -0.063 0.000 1.135 3 I CB 1.461 39.428 38.000 -0.054 0.000 1.288 3 I HN 0.359 nan 8.210 nan 0.000 0.448 4 V N 5.889 125.759 119.914 -0.074 0.000 2.735 4 V HA 0.694 4.814 4.120 0.000 0.000 0.310 4 V C -0.581 175.476 176.094 -0.061 0.000 1.061 4 V CA -0.188 62.071 62.300 -0.069 0.000 0.913 4 V CB 2.337 34.106 31.823 -0.089 0.000 1.005 4 V HN 0.828 nan 8.190 nan 0.000 0.428 5 S N 4.437 120.112 115.700 -0.042 0.000 2.521 5 S HA 0.864 5.334 4.470 0.000 0.000 0.295 5 S C -1.480 173.105 174.600 -0.025 0.000 1.098 5 S CA -0.461 57.722 58.200 -0.028 0.000 0.999 5 S CB 1.626 64.821 63.200 -0.008 0.000 1.034 5 S HN 0.839 nan 8.310 nan 0.000 0.483 6 V N 5.287 125.187 119.914 -0.022 0.000 2.668 6 V HA 0.547 4.667 4.120 0.000 0.000 0.304 6 V C -0.283 175.811 176.094 0.000 0.000 1.071 6 V CA -0.830 61.462 62.300 -0.014 0.000 0.894 6 V CB 1.822 33.632 31.823 -0.023 0.000 1.008 6 V HN 0.881 nan 8.190 nan 0.000 0.425 7 R N 4.727 125.231 120.500 0.006 0.000 2.265 7 R HA 0.761 5.101 4.340 0.000 0.000 0.328 7 R C -0.573 175.735 176.300 0.013 0.000 0.969 7 R CA -0.576 55.532 56.100 0.014 0.000 0.832 7 R CB 0.957 31.267 30.300 0.017 0.000 1.139 7 R HN 0.810 nan 8.270 nan 0.000 0.457 8 R N 3.934 124.444 120.500 0.017 0.000 2.522 8 R HA 0.140 4.480 4.340 0.000 0.000 0.273 8 R C -1.103 175.208 176.300 0.018 0.000 1.133 8 R CA -0.497 55.613 56.100 0.016 0.000 0.969 8 R CB 0.932 31.241 30.300 0.015 0.000 1.235 8 R HN 0.879 nan 8.270 nan 0.000 0.433 9 N N 2.444 121.153 118.700 0.015 0.000 2.780 9 N HA -0.165 4.575 4.740 0.000 0.000 0.247 9 N C 0.475 175.994 175.510 0.015 0.000 1.076 9 N CA 1.576 54.635 53.050 0.014 0.000 0.688 9 N CB -1.075 37.421 38.487 0.014 0.000 0.957 9 N HN 1.111 nan 8.380 nan 0.000 0.551 10 G N -1.611 107.198 108.800 0.015 0.000 2.189 10 G HA2 -0.354 3.606 3.960 0.000 0.000 0.267 10 G HA3 -0.354 3.606 3.960 0.000 0.000 0.267 10 G C 0.089 174.999 174.900 0.018 0.000 0.975 10 G CA 0.977 46.086 45.100 0.015 0.000 0.644 10 G HN 0.499 nan 8.290 nan 0.000 0.537 11 Q N -0.748 119.064 119.800 0.021 0.000 2.195 11 Q HA 0.752 5.092 4.340 0.000 0.000 0.250 11 Q C -0.162 175.854 176.000 0.027 0.000 0.988 11 Q CA -0.661 55.157 55.803 0.026 0.000 0.911 11 Q CB 2.269 31.027 28.738 0.033 0.000 1.258 11 Q HN 0.775 nan 8.270 nan 0.000 0.475 12 V N 0.621 120.553 119.914 0.031 0.000 2.559 12 V HA 0.392 4.512 4.120 0.000 0.000 0.289 12 V C -1.485 174.628 176.094 0.031 0.000 1.036 12 V CA -0.482 61.835 62.300 0.029 0.000 0.887 12 V CB 1.559 33.401 31.823 0.031 0.000 1.022 12 V HN 0.484 nan 8.190 nan 0.000 0.442 13 V N 6.776 126.703 119.914 0.022 0.000 2.547 13 V HA 0.729 4.849 4.120 0.000 0.000 0.299 13 V C -0.343 175.744 176.094 -0.011 0.000 1.040 13 V CA -0.503 61.804 62.300 0.013 0.000 0.913 13 V CB 1.985 33.809 31.823 0.001 0.000 0.992 13 V HN 0.675 nan 8.190 nan 0.000 0.449 14 V N 2.892 122.799 119.914 -0.012 0.000 2.623 14 V HA 0.915 5.035 4.120 0.000 0.000 0.304 14 V C 0.245 176.319 176.094 -0.034 0.000 1.054 14 V CA -0.130 62.158 62.300 -0.020 0.000 0.882 14 V CB 1.776 33.605 31.823 0.010 0.000 1.002 14 V HN 1.069 nan 8.190 nan 0.000 0.424 15 G N 1.913 110.672 108.800 -0.067 0.000 2.690 15 G HA2 0.852 4.812 3.960 0.000 0.000 0.291 15 G HA3 0.852 4.812 3.960 0.000 0.000 0.291 15 G C -0.661 174.187 174.900 -0.086 0.000 1.403 15 G CA -0.131 44.923 45.100 -0.077 0.000 0.864 15 G HN 1.106 nan 8.290 nan 0.000 0.480 16 G N -0.565 108.205 108.800 -0.050 0.000 2.727 16 G HA2 0.655 4.615 3.960 0.000 0.000 0.289 16 G HA3 0.655 4.615 3.960 0.000 0.000 0.289 16 G C -1.055 173.891 174.900 0.077 0.000 1.418 16 G CA -0.416 44.661 45.100 -0.038 0.000 0.818 16 G HN 0.780 nan 8.290 nan 0.000 0.486 17 D N -1.417 119.051 120.400 0.114 0.000 2.506 17 D HA 0.472 5.113 4.640 0.000 0.000 0.272 17 D C 0.700 177.069 176.300 0.114 0.000 1.214 17 D CA -0.058 54.090 54.000 0.246 0.000 1.067 17 D CB 1.669 42.612 40.800 0.238 0.000 1.117 17 D HN 0.700 nan 8.370 nan 0.000 0.578 18 G N -1.192 107.662 108.800 0.089 0.000 3.735 18 G HA2 0.022 3.982 3.960 0.000 0.000 0.283 18 G HA3 0.022 3.982 3.960 0.000 0.000 0.283 18 G C 0.182 175.105 174.900 0.039 0.000 1.007 18 G CA -0.306 44.822 45.100 0.045 0.000 0.821 18 G HN 0.471 nan 8.290 nan 0.000 0.505 19 Q N 1.185 121.017 119.800 0.053 0.000 2.279 19 Q HA 0.460 4.800 4.340 0.000 0.000 0.256 19 Q C -1.007 175.029 176.000 0.060 0.000 0.937 19 Q CA -0.214 55.627 55.803 0.063 0.000 0.933 19 Q CB 1.450 30.243 28.738 0.092 0.000 1.189 19 Q HN 0.010 nan 8.270 nan 0.000 0.417 20 V N 3.764 123.711 119.914 0.055 0.000 2.334 20 V HA 0.347 4.467 4.120 0.000 0.000 0.281 20 V C -0.328 175.797 176.094 0.052 0.000 1.016 20 V CA -0.556 61.772 62.300 0.046 0.000 0.832 20 V CB 1.296 33.147 31.823 0.046 0.000 0.999 20 V HN 0.778 nan 8.190 nan 0.000 0.439 21 S N 4.699 120.422 115.700 0.039 0.000 2.722 21 S HA 0.862 5.332 4.470 0.000 0.000 0.292 21 S C -0.678 173.923 174.600 0.002 0.000 1.135 21 S CA -0.639 57.590 58.200 0.048 0.000 1.003 21 S CB 1.914 65.162 63.200 0.080 0.000 1.067 21 S HN 0.591 nan 8.310 nan 0.000 0.546 22 L N 1.158 122.394 121.223 0.021 0.000 2.666 22 L HA 0.581 4.921 4.340 0.000 0.000 0.258 22 L C 0.319 177.205 176.870 0.027 0.000 0.991 22 L CA 1.076 55.920 54.840 0.006 0.000 0.916 22 L CB 0.097 42.166 42.059 0.018 0.000 1.199 22 L HN 0.940 nan 8.230 nan 0.000 0.439 23 G N 3.944 112.748 108.800 0.007 0.000 2.609 23 G HA2 -0.323 3.637 3.960 0.000 0.000 0.288 23 G HA3 -0.323 3.637 3.960 0.000 0.000 0.288 23 G C 0.397 175.376 174.900 0.132 0.000 1.211 23 G CA 0.417 45.544 45.100 0.045 0.000 0.963 23 G HN 0.653 nan 8.290 nan 0.000 0.541 24 N N 1.848 120.633 118.700 0.141 0.000 2.365 24 N HA 0.325 5.065 4.740 0.000 0.000 0.257 24 N C 0.234 175.825 175.510 0.134 0.000 1.287 24 N CA 0.945 54.111 53.050 0.194 0.000 0.882 24 N CB 1.268 39.834 38.487 0.133 0.000 1.250 24 N HN 1.061 nan 8.380 nan 0.000 0.507 25 T N -2.669 111.956 114.554 0.117 0.000 2.916 25 T HA 0.586 4.936 4.350 0.000 0.000 0.292 25 T C -0.356 174.396 174.700 0.088 0.000 1.055 25 T CA -0.539 61.610 62.100 0.082 0.000 1.009 25 T CB 2.116 71.017 68.868 0.054 0.000 1.118 25 T HN -0.242 nan 8.240 nan 0.000 0.497 26 V N 3.696 123.651 119.914 0.068 0.000 2.472 26 V HA 0.372 4.492 4.120 0.000 0.000 0.290 26 V C 0.907 177.028 176.094 0.045 0.000 1.037 26 V CA -0.631 61.708 62.300 0.064 0.000 0.908 26 V CB 1.350 33.206 31.823 0.055 0.000 0.985 26 V HN 1.016 nan 8.190 nan 0.000 0.454 27 M N 2.612 122.238 119.600 0.043 0.000 2.615 27 M HA 0.289 4.770 4.480 0.000 0.000 0.262 27 M C 0.625 176.943 176.300 0.031 0.000 1.198 27 M CA 0.776 56.096 55.300 0.034 0.000 1.165 27 M CB 0.544 33.164 32.600 0.033 0.000 1.310 27 M HN 0.568 nan 8.290 nan 0.000 0.494 28 K N -0.792 119.629 120.400 0.035 0.000 2.556 28 K HA 0.454 4.774 4.320 0.000 0.000 0.274 28 K C -0.389 176.230 176.600 0.031 0.000 0.966 28 K CA -0.272 56.034 56.287 0.031 0.000 0.865 28 K CB 1.993 34.514 32.500 0.035 0.000 1.444 28 K HN 0.004 nan 8.250 nan 0.000 0.433 29 G N 0.855 109.668 108.800 0.021 0.000 3.104 29 G HA2 0.016 3.976 3.960 0.000 0.000 0.237 29 G HA3 0.016 3.976 3.960 0.000 0.000 0.237 29 G C -0.046 174.859 174.900 0.008 0.000 1.035 29 G CA -0.210 44.899 45.100 0.014 0.000 0.844 29 G HN 0.676 nan 8.290 nan 0.000 0.531 30 N N 1.007 119.716 118.700 0.015 0.000 2.458 30 N HA 0.403 5.144 4.740 0.000 0.000 0.274 30 N C 0.471 176.002 175.510 0.035 0.000 1.242 30 N CA -0.121 52.939 53.050 0.017 0.000 0.904 30 N CB 0.891 39.385 38.487 0.010 0.000 1.206 30 N HN 0.135 nan 8.380 nan 0.000 0.510 31 A N 1.148 123.994 122.820 0.043 0.000 2.346 31 A HA 0.390 4.710 4.320 0.000 0.000 0.252 31 A C 0.243 177.868 177.584 0.068 0.000 1.089 31 A CA -0.342 51.733 52.037 0.063 0.000 0.797 31 A CB 0.448 19.487 19.000 0.065 0.000 1.047 31 A HN 0.416 nan 8.150 nan 0.000 0.494 32 R N 0.582 121.148 120.500 0.110 0.000 2.275 32 R HA 0.265 4.605 4.340 0.000 0.000 0.326 32 R C -0.196 176.209 176.300 0.176 0.000 0.973 32 R CA -0.226 55.950 56.100 0.127 0.000 0.854 32 R CB 1.195 31.580 30.300 0.142 0.000 1.156 32 R HN 0.727 nan 8.270 nan 0.000 0.487 33 K N 0.974 121.359 120.400 -0.026 0.000 2.374 33 K HA 0.146 4.466 4.320 0.000 0.000 0.196 33 K C -0.115 176.463 176.600 -0.036 0.000 1.023 33 K CA 0.258 56.280 56.287 -0.442 0.000 1.103 33 K CB 0.933 33.072 32.500 -0.602 0.000 0.848 33 K HN 0.177 nan 8.250 nan 0.000 0.528 34 V N 1.481 121.486 119.914 0.152 0.000 2.531 34 V HA 0.374 4.494 4.120 0.000 0.000 0.301 34 V C -0.071 176.115 176.094 0.154 0.000 1.034 34 V CA -0.982 61.419 62.300 0.169 0.000 0.865 34 V CB 1.747 33.614 31.823 0.073 0.000 0.995 34 V HN 0.140 nan 8.190 nan 0.000 0.424 35 R N 2.890 123.445 120.500 0.092 0.000 3.310 35 R HA 0.788 5.128 4.340 0.000 0.000 0.214 35 R C -0.746 175.511 176.300 -0.072 0.000 1.680 35 R CA -1.090 54.998 56.100 -0.019 0.000 0.927 35 R CB 1.237 31.453 30.300 -0.139 0.000 2.186 35 R HN 0.534 nan 8.270 nan 0.000 0.538 36 R N 0.207 120.634 120.500 -0.122 0.000 2.584 36 R HA 0.505 4.845 4.340 0.000 0.000 0.276 36 R C -1.159 175.081 176.300 -0.100 0.000 1.046 36 R CA -0.466 55.587 56.100 -0.079 0.000 0.906 36 R CB 1.785 32.066 30.300 -0.031 0.000 1.215 36 R HN 0.303 nan 8.270 nan 0.000 0.449 37 L N 0.956 122.157 121.223 -0.037 0.000 2.194 37 L HA 0.430 4.770 4.340 0.000 0.000 0.248 37 L C 0.408 177.366 176.870 0.147 0.000 1.071 37 L CA -1.030 53.823 54.840 0.022 0.000 0.901 37 L CB 0.860 42.938 42.059 0.031 0.000 1.497 37 L HN 0.740 nan 8.230 nan 0.000 0.442 38 Y N 2.958 123.255 120.300 -0.005 0.000 3.007 38 Y HA -0.356 4.194 4.550 0.000 0.000 0.212 38 Y C 0.678 176.568 175.900 -0.017 0.000 1.180 38 Y CA 0.507 58.599 58.100 -0.015 0.000 1.076 38 Y CB -0.581 37.869 38.460 -0.016 0.000 1.254 38 Y HN 0.848 nan 8.280 nan 0.000 0.534 39 N N 0.859 119.635 118.700 0.126 0.000 2.568 39 N HA -0.159 4.581 4.740 0.000 0.000 0.277 39 N C 0.509 176.008 175.510 -0.018 0.000 1.200 39 N CA 1.594 54.658 53.050 0.023 0.000 0.702 39 N CB -1.093 37.385 38.487 -0.016 0.000 0.889 39 N HN 1.230 nan 8.380 nan 0.000 0.546 40 G N 1.899 110.698 108.800 -0.001 0.000 2.380 40 G HA2 -0.347 3.613 3.960 0.000 0.000 0.298 40 G HA3 -0.347 3.613 3.960 0.000 0.000 0.298 40 G C 0.858 175.747 174.900 -0.019 0.000 0.989 40 G CA 1.317 46.411 45.100 -0.009 0.000 0.836 40 G HN 0.810 nan 8.290 nan 0.000 0.511 41 K N -1.493 118.898 120.400 -0.015 0.000 2.365 41 K HA 0.411 4.731 4.320 0.000 0.000 0.195 41 K C 0.324 176.951 176.600 0.044 0.000 1.079 41 K CA 0.512 56.778 56.287 -0.035 0.000 0.979 41 K CB 0.628 33.023 32.500 -0.175 0.000 0.929 41 K HN 0.223 nan 8.250 nan 0.000 0.523 42 V N 2.690 122.663 119.914 0.097 0.000 2.638 42 V HA 0.360 4.481 4.120 0.000 0.000 0.306 42 V C -0.610 175.529 176.094 0.075 0.000 1.052 42 V CA -0.919 61.457 62.300 0.127 0.000 0.885 42 V CB 1.831 33.796 31.823 0.236 0.000 0.999 42 V HN 0.097 nan 8.190 nan 0.000 0.424 43 L N 3.646 124.905 121.223 0.060 0.000 2.357 43 L HA 0.913 5.253 4.340 0.000 0.000 0.273 43 L C 0.253 177.138 176.870 0.025 0.000 1.080 43 L CA -0.324 54.532 54.840 0.026 0.000 0.803 43 L CB 1.526 43.605 42.059 0.034 0.000 1.174 43 L HN 0.779 nan 8.230 nan 0.000 0.443 44 A N 1.269 124.084 122.820 -0.007 0.000 2.437 44 A HA 0.756 5.076 4.320 0.000 0.000 0.293 44 A C -0.465 177.248 177.584 0.214 0.000 1.038 44 A CA -0.302 51.771 52.037 0.059 0.000 0.708 44 A CB 1.557 20.506 19.000 -0.086 0.000 1.251 44 A HN 0.743 nan 8.150 nan 0.000 0.409 45 G N 0.770 109.730 108.800 0.266 0.000 2.448 45 G HA2 0.790 4.750 3.960 0.000 0.000 0.324 45 G HA3 0.790 4.750 3.960 0.000 0.000 0.324 45 G C -0.746 174.380 174.900 0.377 0.000 1.203 45 G CA -0.578 44.686 45.100 0.273 0.000 0.954 45 G HN 1.358 nan 8.290 nan 0.000 0.480 46 F N -0.361 119.689 119.950 0.166 0.000 2.603 46 F HA 0.863 5.390 4.527 0.000 0.000 0.317 46 F C -0.221 175.611 175.800 0.053 0.000 1.066 46 F CA -2.352 55.697 58.000 0.081 0.000 0.941 46 F CB 2.152 41.146 39.000 -0.010 0.000 1.291 46 F HN 0.661 nan 8.300 nan 0.000 0.472 47 A N 1.803 124.679 122.820 0.093 0.000 2.586 47 A HA 0.865 5.185 4.320 0.000 0.000 0.320 47 A C -0.062 177.589 177.584 0.113 0.000 1.281 47 A CA 0.130 52.169 52.037 0.003 0.000 0.775 47 A CB -0.062 18.939 19.000 0.002 0.000 1.122 47 A HN 2.108 nan 8.150 nan 0.000 0.470 48 G N 0.216 109.113 108.800 0.162 0.000 2.351 48 G HA2 0.520 4.481 3.960 0.000 0.000 0.279 48 G HA3 0.520 4.481 3.960 0.000 0.000 0.279 48 G C 0.038 175.078 174.900 0.233 0.000 1.297 48 G CA 0.034 45.233 45.100 0.166 0.000 0.886 48 G HN 1.359 nan 8.290 nan 0.000 0.493 49 G N -0.198 108.684 108.800 0.137 0.000 2.361 49 G HA2 0.503 4.463 3.960 0.000 0.000 0.260 49 G HA3 0.503 4.463 3.960 0.000 0.000 0.260 49 G C 1.430 176.371 174.900 0.068 0.000 1.261 49 G CA 1.340 46.505 45.100 0.109 0.000 0.897 49 G HN 1.732 nan 8.290 nan 0.000 0.499 50 T N 0.297 114.914 114.554 0.105 0.000 2.822 50 T HA -0.179 4.171 4.350 0.000 0.000 0.270 50 T C 2.425 177.012 174.700 -0.188 0.000 1.064 50 T CA 1.739 63.739 62.100 -0.167 0.000 1.131 50 T CB -0.102 68.767 68.868 0.002 0.000 0.858 50 T HN 0.634 nan 8.240 nan 0.000 0.483 51 A N 2.182 124.972 122.820 -0.051 0.000 1.898 51 A HA -0.052 4.268 4.320 0.000 0.000 0.216 51 A C 2.155 179.699 177.584 -0.068 0.000 1.181 51 A CA 1.605 53.648 52.037 0.011 0.000 0.620 51 A CB -0.721 18.294 19.000 0.025 0.000 0.819 51 A HN 0.494 nan 8.150 nan 0.000 0.442 52 D N 0.170 120.492 120.400 -0.131 0.000 2.178 52 D HA 0.009 4.649 4.640 0.000 0.000 0.202 52 D C 2.111 178.182 176.300 -0.382 0.000 0.974 52 D CA 1.299 55.171 54.000 -0.213 0.000 0.841 52 D CB -0.335 40.381 40.800 -0.140 0.000 0.953 52 D HN 0.433 nan 8.370 nan 0.000 0.478 53 A N 0.423 122.945 122.820 -0.497 0.000 1.898 53 A HA -0.128 4.192 4.320 0.000 0.000 0.216 53 A C 2.090 179.234 177.584 -0.732 0.000 1.181 53 A CA 0.773 52.215 52.037 -0.991 0.000 0.620 53 A CB -1.049 17.032 19.000 -1.531 0.000 0.819 53 A HN 0.323 nan 8.150 nan 0.000 0.442 54 F N 1.042 120.719 119.950 -0.455 0.000 2.011 54 F HA -0.285 4.242 4.527 0.000 0.000 0.296 54 F C 2.575 178.267 175.800 -0.180 0.000 1.144 54 F CA 2.042 59.932 58.000 -0.183 0.000 1.185 54 F CB -0.521 38.402 39.000 -0.128 0.000 0.961 54 F HN 0.265 nan 8.300 nan 0.000 0.485 55 T N 2.427 116.812 114.554 -0.282 0.000 2.592 55 T HA -0.278 4.072 4.350 0.000 0.000 0.267 55 T C 1.904 176.424 174.700 -0.301 0.000 1.060 55 T CA 1.863 63.722 62.100 -0.402 0.000 1.167 55 T CB -0.644 68.006 68.868 -0.363 0.000 0.863 55 T HN 0.172 nan 8.240 nan 0.000 0.431 56 L N -0.204 120.777 121.223 -0.402 0.000 2.012 56 L HA -0.078 4.262 4.340 0.000 0.000 0.210 56 L C 2.432 179.227 176.870 -0.126 0.000 1.073 56 L CA 1.904 56.489 54.840 -0.426 0.000 0.748 56 L CB -1.419 40.214 42.059 -0.709 0.000 0.891 56 L HN 0.240 nan 8.230 nan 0.000 0.431 57 F N 0.627 120.541 119.950 -0.059 0.000 2.046 57 F HA -0.219 4.308 4.527 0.000 0.000 0.297 57 F C 2.696 178.562 175.800 0.111 0.000 1.123 57 F CA 1.337 59.372 58.000 0.059 0.000 1.199 57 F CB -1.077 37.957 39.000 0.056 0.000 0.972 57 F HN 0.214 nan 8.300 nan 0.000 0.474 58 E N 0.229 120.604 120.200 0.291 0.000 2.035 58 E HA -0.296 4.054 4.350 0.000 0.000 0.204 58 E C 2.224 178.873 176.600 0.082 0.000 1.025 58 E CA 1.663 58.159 56.400 0.160 0.000 0.835 58 E CB -0.509 29.232 29.700 0.068 0.000 0.764 58 E HN 0.209 nan 8.360 nan 0.000 0.457 59 L N 0.442 121.680 121.223 0.026 0.000 2.263 59 L HA -0.157 4.183 4.340 0.000 0.000 0.216 59 L C 1.966 178.891 176.870 0.092 0.000 1.111 59 L CA 1.559 56.407 54.840 0.013 0.000 0.773 59 L CB -0.619 41.414 42.059 -0.044 0.000 0.906 59 L HN 0.280 nan 8.230 nan 0.000 0.439 60 F N -0.321 119.630 119.950 0.001 0.000 2.367 60 F HA -0.036 4.491 4.527 0.000 0.000 0.298 60 F C 2.234 178.024 175.800 -0.016 0.000 1.094 60 F CA 0.951 58.964 58.000 0.022 0.000 1.409 60 F CB -0.054 38.996 39.000 0.084 0.000 1.064 60 F HN 0.135 nan 8.300 nan 0.000 0.528 61 E N 0.708 120.869 120.200 -0.065 0.000 2.017 61 E HA -0.200 4.150 4.350 0.000 0.000 0.193 61 E C 2.313 178.759 176.600 -0.256 0.000 0.997 61 E CA 1.274 57.546 56.400 -0.214 0.000 0.804 61 E CB -0.540 29.121 29.700 -0.065 0.000 0.757 61 E HN 0.428 nan 8.360 nan 0.000 0.448 62 R N 0.850 121.271 120.500 -0.133 0.000 2.119 62 R HA -0.168 4.172 4.340 0.000 0.000 0.246 62 R C 2.287 178.508 176.300 -0.132 0.000 1.146 62 R CA 1.397 57.430 56.100 -0.110 0.000 0.962 62 R CB -0.163 30.102 30.300 -0.059 0.000 0.863 62 R HN 0.002 nan 8.270 nan 0.000 0.442 63 K N 0.882 121.196 120.400 -0.143 0.000 2.001 63 K HA -0.078 4.242 4.320 0.000 0.000 0.208 63 K C 2.145 178.674 176.600 -0.118 0.000 1.048 63 K CA 1.203 57.445 56.287 -0.075 0.000 0.932 63 K CB -0.614 31.846 32.500 -0.067 0.000 0.715 63 K HN 0.222 nan 8.250 nan 0.000 0.437 64 L N 1.532 122.511 121.223 -0.407 0.000 2.129 64 L HA -0.207 4.133 4.340 0.000 0.000 0.212 64 L C 2.377 179.049 176.870 -0.330 0.000 1.087 64 L CA 1.115 55.685 54.840 -0.450 0.000 0.757 64 L CB -0.337 41.206 42.059 -0.860 0.000 0.896 64 L HN 0.225 nan 8.230 nan 0.000 0.434 65 E N 0.466 120.480 120.200 -0.309 0.000 2.017 65 E HA -0.229 4.121 4.350 0.000 0.000 0.193 65 E C 1.971 178.489 176.600 -0.137 0.000 0.997 65 E CA 1.705 57.991 56.400 -0.190 0.000 0.804 65 E CB -0.316 29.295 29.700 -0.148 0.000 0.757 65 E HN 0.610 nan 8.360 nan 0.000 0.448 66 M N -0.473 119.015 119.600 -0.186 0.000 2.704 66 M HA 0.086 4.566 4.480 0.000 0.000 0.215 66 M C 0.250 176.202 176.300 -0.580 0.000 1.156 66 M CA 1.226 56.335 55.300 -0.319 0.000 1.002 66 M CB 0.027 32.416 32.600 -0.351 0.000 1.781 66 M HN 0.002 nan 8.290 nan 0.000 0.486 67 H N -0.690 118.368 119.070 -0.019 0.000 3.770 67 H HA 0.130 4.686 4.556 0.000 0.000 0.264 67 H C -0.442 174.942 175.328 0.093 0.000 1.164 67 H CA -0.040 56.043 56.048 0.059 0.000 1.158 67 H CB 0.384 30.174 29.762 0.046 0.000 1.653 67 H HN 0.509 nan 8.280 nan 0.000 0.795 68 Q N 1.420 121.269 119.800 0.082 0.000 2.406 68 Q HA -0.177 4.164 4.340 0.000 0.000 0.320 68 Q C 1.208 177.175 176.000 -0.054 0.000 1.288 68 Q CA 1.380 57.209 55.803 0.043 0.000 0.925 68 Q CB -1.533 27.212 28.738 0.012 0.000 1.019 68 Q HN 0.781 nan 8.270 nan 0.000 0.300 69 G N 3.374 112.276 108.800 0.170 0.000 2.391 69 G HA2 -0.393 3.567 3.960 0.000 0.000 0.261 69 G HA3 -0.393 3.567 3.960 0.000 0.000 0.261 69 G C 0.047 174.962 174.900 0.026 0.000 0.985 69 G CA 0.706 45.917 45.100 0.185 0.000 0.638 69 G HN 0.895 nan 8.290 nan 0.000 0.562 70 H N 0.762 119.897 119.070 0.109 0.000 3.681 70 H HA 0.211 4.767 4.556 0.000 0.000 0.242 70 H C 1.743 177.103 175.328 0.054 0.000 1.428 70 H CA 0.474 56.567 56.048 0.075 0.000 1.560 70 H CB 0.158 29.958 29.762 0.064 0.000 1.762 70 H HN 0.276 nan 8.280 nan 0.000 0.592 71 L N 3.596 124.934 121.223 0.192 0.000 1.951 71 L HA -0.270 4.070 4.340 0.000 0.000 0.222 71 L C 2.433 179.423 176.870 0.200 0.000 1.078 71 L CA 1.502 56.476 54.840 0.223 0.000 0.778 71 L CB -0.817 41.380 42.059 0.231 0.000 0.893 71 L HN 0.498 nan 8.230 nan 0.000 0.436 72 L N -0.462 120.849 121.223 0.147 0.000 2.064 72 L HA -0.290 4.050 4.340 0.000 0.000 0.216 72 L C 2.474 179.374 176.870 0.050 0.000 1.077 72 L CA 2.072 56.969 54.840 0.094 0.000 0.766 72 L CB -0.913 41.184 42.059 0.063 0.000 0.890 72 L HN 0.315 nan 8.230 nan 0.000 0.435 73 K N -0.566 119.837 120.400 0.005 0.000 2.007 73 K HA -0.038 4.282 4.320 0.000 0.000 0.206 73 K C 2.133 178.621 176.600 -0.186 0.000 1.047 73 K CA 1.595 57.805 56.287 -0.128 0.000 0.937 73 K CB -0.411 31.960 32.500 -0.215 0.000 0.718 73 K HN 0.485 nan 8.250 nan 0.000 0.438 74 S N 1.167 116.789 115.700 -0.130 0.000 2.359 74 S HA -0.191 4.279 4.470 0.000 0.000 0.224 74 S C 2.110 176.817 174.600 0.179 0.000 1.035 74 S CA 1.482 59.638 58.200 -0.073 0.000 1.018 74 S CB -0.465 62.636 63.200 -0.165 0.000 0.876 74 S HN 0.492 nan 8.310 nan 0.000 0.448 75 A N 1.406 124.430 122.820 0.339 0.000 1.903 75 A HA -0.136 4.184 4.320 0.000 0.000 0.219 75 A C 2.383 180.075 177.584 0.179 0.000 1.191 75 A CA 2.062 54.302 52.037 0.338 0.000 0.638 75 A CB -1.178 17.952 19.000 0.216 0.000 0.823 75 A HN 0.367 nan 8.150 nan 0.000 0.451 76 V N 0.106 120.077 119.914 0.094 0.000 2.407 76 V HA -0.223 3.897 4.120 0.000 0.000 0.248 76 V C 2.548 178.681 176.094 0.065 0.000 1.055 76 V CA 2.113 64.446 62.300 0.056 0.000 1.049 76 V CB -0.801 31.030 31.823 0.014 0.000 0.662 76 V HN 0.509 nan 8.190 nan 0.000 0.455 77 E N 0.030 120.262 120.200 0.054 0.000 2.047 77 E HA -0.179 4.171 4.350 0.000 0.000 0.191 77 E C 2.148 178.821 176.600 0.122 0.000 0.987 77 E CA 1.058 57.500 56.400 0.070 0.000 0.799 77 E CB -0.561 29.172 29.700 0.055 0.000 0.752 77 E HN 0.473 nan 8.360 nan 0.000 0.449 78 L N 1.172 122.502 121.223 0.178 0.000 2.043 78 L HA -0.155 4.185 4.340 0.000 0.000 0.212 78 L C 2.147 179.159 176.870 0.236 0.000 1.075 78 L CA 2.273 57.247 54.840 0.224 0.000 0.752 78 L CB -0.768 41.501 42.059 0.350 0.000 0.891 78 L HN 0.056 nan 8.230 nan 0.000 0.432 79 A N -0.884 122.067 122.820 0.218 0.000 1.969 79 A HA -0.221 4.099 4.320 0.000 0.000 0.218 79 A C 2.440 180.114 177.584 0.149 0.000 1.169 79 A CA 1.667 53.828 52.037 0.206 0.000 0.635 79 A CB -0.587 18.477 19.000 0.106 0.000 0.810 79 A HN 0.541 nan 8.150 nan 0.000 0.445 80 K N -0.436 120.032 120.400 0.114 0.000 2.097 80 K HA -0.176 4.144 4.320 0.000 0.000 0.205 80 K C 1.028 177.689 176.600 0.101 0.000 1.050 80 K CA 1.654 57.991 56.287 0.082 0.000 0.938 80 K CB -0.114 32.423 32.500 0.063 0.000 0.718 80 K HN 0.352 nan 8.250 nan 0.000 0.442 81 D N -0.098 120.378 120.400 0.127 0.000 2.120 81 D HA -0.162 4.478 4.640 0.000 0.000 0.202 81 D C 1.428 177.835 176.300 0.180 0.000 0.972 81 D CA 0.552 54.623 54.000 0.118 0.000 0.837 81 D CB -0.444 40.408 40.800 0.088 0.000 0.989 81 D HN 0.326 nan 8.370 nan 0.000 0.469 82 W N 2.277 123.578 121.300 0.002 0.000 2.313 82 W HA -0.163 4.497 4.660 0.000 0.000 0.293 82 W C 2.192 178.703 176.519 -0.013 0.000 1.216 82 W CA 1.249 58.587 57.345 -0.011 0.000 1.223 82 W CB -0.278 29.174 29.460 -0.014 0.000 1.138 82 W HN -0.016 nan 8.180 nan 0.000 0.535 83 R N -1.224 119.408 120.500 0.220 0.000 2.206 83 R HA 0.002 4.342 4.340 0.000 0.000 0.198 83 R C 2.262 178.607 176.300 0.074 0.000 0.986 83 R CA 1.683 57.835 56.100 0.087 0.000 1.029 83 R CB -0.350 29.958 30.300 0.014 0.000 0.966 83 R HN -0.135 nan 8.270 nan 0.000 0.487 84 T N 0.725 115.328 114.554 0.081 0.000 2.623 84 T HA -0.086 4.264 4.350 0.000 0.000 0.254 84 T C 0.277 175.007 174.700 0.050 0.000 1.075 84 T CA 0.963 63.096 62.100 0.054 0.000 1.177 84 T CB -0.365 68.532 68.868 0.050 0.000 0.869 84 T HN 0.248 nan 8.240 nan 0.000 0.403 85 D N 1.149 121.581 120.400 0.054 0.000 2.472 85 D HA -0.031 4.609 4.640 0.000 0.000 0.237 85 D C 1.431 177.756 176.300 0.042 0.000 1.141 85 D CA -0.030 53.991 54.000 0.035 0.000 0.875 85 D CB 0.840 41.652 40.800 0.021 0.000 1.192 85 D HN 0.363 nan 8.370 nan 0.000 0.450 86 R N 3.557 124.071 120.500 0.024 0.000 2.062 86 R HA -0.022 4.318 4.340 0.000 0.000 0.229 86 R C 1.992 178.304 176.300 0.020 0.000 1.128 86 R CA 1.107 57.222 56.100 0.024 0.000 0.960 86 R CB -0.630 29.677 30.300 0.013 0.000 0.855 86 R HN 0.322 nan 8.270 nan 0.000 0.432 87 A N 2.189 125.009 122.820 0.000 0.000 1.892 87 A HA -0.126 4.195 4.320 0.000 0.000 0.218 87 A C 2.306 179.877 177.584 -0.023 0.000 1.188 87 A CA 1.432 53.458 52.037 -0.019 0.000 0.631 87 A CB -0.517 18.459 19.000 -0.040 0.000 0.822 87 A HN 0.273 nan 8.150 nan 0.000 0.447 88 L N -0.670 120.543 121.223 -0.018 0.000 2.093 88 L HA -0.092 4.248 4.340 0.000 0.000 0.208 88 L C 2.550 179.486 176.870 0.110 0.000 1.085 88 L CA 1.609 56.428 54.840 -0.035 0.000 0.755 88 L CB -1.373 40.664 42.059 -0.037 0.000 0.904 88 L HN 0.453 nan 8.230 nan 0.000 0.435 89 R N 0.044 120.636 120.500 0.153 0.000 2.193 89 R HA -0.158 4.182 4.340 0.000 0.000 0.229 89 R C 1.890 178.276 176.300 0.142 0.000 1.110 89 R CA 0.661 56.876 56.100 0.193 0.000 0.988 89 R CB -0.064 30.300 30.300 0.107 0.000 0.871 89 R HN 0.162 nan 8.270 nan 0.000 0.458 90 K N 0.118 120.568 120.400 0.084 0.000 2.439 90 K HA 0.006 4.326 4.320 0.000 0.000 0.197 90 K C -0.087 176.555 176.600 0.069 0.000 1.041 90 K CA 0.556 56.876 56.287 0.055 0.000 0.970 90 K CB 0.055 32.568 32.500 0.020 0.000 0.773 90 K HN -0.056 nan 8.250 nan 0.000 0.479 91 L N 1.127 122.414 121.223 0.107 0.000 2.307 91 L HA 0.267 4.607 4.340 0.000 0.000 0.282 91 L C -0.129 176.911 176.870 0.283 0.000 1.051 91 L CA -0.011 54.896 54.840 0.112 0.000 0.804 91 L CB 1.288 43.329 42.059 -0.030 0.000 1.197 91 L HN -0.004 nan 8.230 nan 0.000 0.431 92 E N 2.123 122.445 120.200 0.202 0.000 2.187 92 E HA 0.851 5.201 4.350 0.000 0.000 0.268 92 E C -0.802 175.943 176.600 0.243 0.000 0.896 92 E CA -0.627 55.901 56.400 0.213 0.000 0.766 92 E CB 2.256 32.011 29.700 0.092 0.000 1.142 92 E HN 0.733 nan 8.360 nan 0.000 0.408 93 A N 2.867 125.881 122.820 0.323 0.000 2.351 93 A HA 0.605 4.925 4.320 0.000 0.000 0.296 93 A C -1.750 176.000 177.584 0.277 0.000 1.028 93 A CA -0.750 51.466 52.037 0.298 0.000 0.575 93 A CB 1.074 20.262 19.000 0.314 0.000 1.461 93 A HN 0.505 nan 8.150 nan 0.000 0.589 94 M N 0.042 119.800 119.600 0.262 0.000 2.470 94 M HA 0.585 5.065 4.480 0.000 0.000 0.285 94 M C -1.812 174.618 176.300 0.216 0.000 1.213 94 M CA -0.233 55.172 55.300 0.174 0.000 0.901 94 M CB 2.288 34.910 32.600 0.038 0.000 1.718 94 M HN 0.617 nan 8.290 nan 0.000 0.469 95 L N 2.893 124.234 121.223 0.197 0.000 2.371 95 L HA 0.714 5.054 4.340 0.000 0.000 0.262 95 L C -1.161 175.765 176.870 0.093 0.000 1.006 95 L CA -0.865 54.072 54.840 0.162 0.000 0.818 95 L CB 2.621 44.765 42.059 0.140 0.000 1.354 95 L HN 0.625 nan 8.230 nan 0.000 0.415 96 I N 2.846 123.477 120.570 0.101 0.000 2.418 96 I HA 0.435 4.605 4.170 0.000 0.000 0.287 96 I C -0.542 175.610 176.117 0.058 0.000 1.008 96 I CA -0.862 60.473 61.300 0.058 0.000 1.104 96 I CB 2.126 40.155 38.000 0.048 0.000 1.264 96 I HN 0.299 nan 8.210 nan 0.000 0.438 97 V N 2.980 122.903 119.914 0.014 0.000 2.715 97 V HA 1.003 5.124 4.120 0.000 0.000 0.310 97 V C -0.233 175.899 176.094 0.063 0.000 1.054 97 V CA -0.606 61.705 62.300 0.019 0.000 0.928 97 V CB 1.688 33.454 31.823 -0.094 0.000 1.007 97 V HN 0.821 nan 8.190 nan 0.000 0.437 98 A N 3.037 125.910 122.820 0.087 0.000 2.509 98 A HA 0.724 5.044 4.320 0.000 0.000 0.282 98 A C -0.861 176.778 177.584 0.091 0.000 1.054 98 A CA -0.323 51.764 52.037 0.082 0.000 0.820 98 A CB 1.017 20.050 19.000 0.055 0.000 1.333 98 A HN 1.194 nan 8.150 nan 0.000 0.409 99 D N 0.847 121.308 120.400 0.102 0.000 2.549 99 D HA 0.457 5.097 4.640 0.000 0.000 0.270 99 D C 0.714 177.050 176.300 0.061 0.000 1.181 99 D CA -0.455 53.599 54.000 0.091 0.000 1.070 99 D CB 0.520 41.389 40.800 0.115 0.000 1.154 99 D HN 0.272 nan 8.370 nan 0.000 0.602 100 E N -1.273 118.953 120.200 0.044 0.000 2.510 100 E HA -0.125 4.225 4.350 0.000 0.000 0.202 100 E C 0.972 177.592 176.600 0.034 0.000 1.072 100 E CA 1.107 57.525 56.400 0.030 0.000 0.883 100 E CB -0.043 29.665 29.700 0.014 0.000 0.818 100 E HN 0.478 nan 8.360 nan 0.000 0.548 101 K N -0.615 119.813 120.400 0.047 0.000 2.548 101 K HA 0.087 4.407 4.320 0.000 0.000 0.209 101 K C -0.606 176.025 176.600 0.052 0.000 1.420 101 K CA 0.285 56.601 56.287 0.048 0.000 0.985 101 K CB 0.684 33.217 32.500 0.054 0.000 1.249 101 K HN 0.141 nan 8.250 nan 0.000 0.557 102 E N -0.249 119.989 120.200 0.063 0.000 2.372 102 E HA 0.349 4.700 4.350 0.000 0.000 0.279 102 E C -1.487 175.153 176.600 0.067 0.000 0.946 102 E CA -0.989 55.448 56.400 0.062 0.000 0.769 102 E CB 1.976 31.717 29.700 0.069 0.000 1.230 102 E HN -0.167 nan 8.360 nan 0.000 0.442 103 S N 2.039 117.770 115.700 0.053 0.000 2.473 103 S HA 0.587 5.057 4.470 0.000 0.000 0.307 103 S C -0.793 173.832 174.600 0.042 0.000 1.094 103 S CA -0.780 57.450 58.200 0.049 0.000 1.070 103 S CB 0.714 63.935 63.200 0.035 0.000 1.019 103 S HN 0.374 nan 8.310 nan 0.000 0.480 104 L N 2.530 123.779 121.223 0.043 0.000 2.327 104 L HA 0.646 4.986 4.340 0.000 0.000 0.258 104 L C -0.623 176.256 176.870 0.016 0.000 1.024 104 L CA -0.573 54.286 54.840 0.031 0.000 0.825 104 L CB 1.457 43.543 42.059 0.046 0.000 1.386 104 L HN 0.631 nan 8.230 nan 0.000 0.417 105 I N 2.455 123.030 120.570 0.009 0.000 2.410 105 I HA 0.431 4.602 4.170 0.000 0.000 0.286 105 I C -0.464 175.655 176.117 0.003 0.000 1.009 105 I CA -0.318 60.985 61.300 0.005 0.000 1.111 105 I CB 1.865 39.862 38.000 -0.005 0.000 1.262 105 I HN 0.354 nan 8.210 nan 0.000 0.443 106 I N 5.405 125.988 120.570 0.022 0.000 2.460 106 I HA 0.516 4.686 4.170 0.000 0.000 0.298 106 I C 0.183 176.319 176.117 0.032 0.000 0.989 106 I CA -0.401 60.928 61.300 0.049 0.000 1.173 106 I CB 2.060 40.117 38.000 0.096 0.000 1.338 106 I HN 0.527 nan 8.210 nan 0.000 0.456 107 T N 0.436 114.900 114.554 -0.150 0.000 2.916 107 T HA 0.443 4.793 4.350 0.000 0.000 0.305 107 T C 0.444 174.526 174.700 -1.031 0.000 1.119 107 T CA -0.624 61.147 62.100 -0.549 0.000 1.008 107 T CB 1.749 70.404 68.868 -0.354 0.000 1.129 107 T HN 0.732 nan 8.240 nan 0.000 0.480 108 G N 0.920 108.401 108.800 -2.199 0.000 3.088 108 G HA2 0.219 4.179 3.960 0.000 0.000 0.212 108 G HA3 0.219 4.179 3.960 0.000 0.000 0.212 108 G C 0.967 175.324 174.900 -0.903 0.000 1.173 108 G CA -0.192 43.609 45.100 -2.166 0.000 0.779 108 G HN 0.824 nan 8.290 nan 0.000 0.540 109 I N -0.441 119.743 120.570 -0.643 0.000 3.419 109 I HA 0.244 4.414 4.170 0.000 0.000 0.286 109 I C 1.949 177.923 176.117 -0.238 0.000 1.268 109 I CA 0.912 62.005 61.300 -0.345 0.000 1.414 109 I CB 0.535 38.377 38.000 -0.264 0.000 1.074 109 I HN 0.244 nan 8.210 nan 0.000 0.457 110 G N 0.170 108.824 108.800 -0.243 0.000 4.137 110 G HA2 -0.014 3.947 3.960 0.000 0.000 0.194 110 G HA3 -0.014 3.947 3.960 0.000 0.000 0.194 110 G C -0.117 174.714 174.900 -0.115 0.000 0.891 110 G CA 0.453 45.464 45.100 -0.148 0.000 0.946 110 G HN 0.319 nan 8.290 nan 0.000 0.332 111 D N -0.970 119.357 120.400 -0.121 0.000 4.547 111 D HA 0.351 4.991 4.640 0.000 0.000 0.361 111 D C -0.712 175.555 176.300 -0.055 0.000 1.690 111 D CA 0.578 54.536 54.000 -0.069 0.000 0.989 111 D CB 0.759 41.532 40.800 -0.045 0.000 1.506 111 D HN 1.076 nan 8.370 nan 0.000 0.645 112 V N -1.709 118.189 119.914 -0.026 0.000 2.914 112 V HA 0.826 4.946 4.120 0.000 0.000 0.314 112 V C -0.641 175.445 176.094 -0.013 0.000 1.084 112 V CA -0.810 61.483 62.300 -0.010 0.000 0.963 112 V CB 1.860 33.694 31.823 0.018 0.000 1.025 112 V HN 0.509 nan 8.190 nan 0.000 0.432 113 V N 3.071 122.980 119.914 -0.009 0.000 2.483 113 V HA 0.482 4.602 4.120 0.000 0.000 0.297 113 V C -0.289 175.806 176.094 0.001 0.000 1.027 113 V CA -0.376 61.918 62.300 -0.009 0.000 0.855 113 V CB 1.481 33.292 31.823 -0.019 0.000 0.995 113 V HN 1.028 nan 8.190 nan 0.000 0.424 114 Q N 4.918 124.720 119.800 0.003 0.000 2.257 114 Q HA 0.417 4.757 4.340 0.000 0.000 0.255 114 Q C -2.177 173.825 176.000 0.004 0.000 0.920 114 Q CA -1.600 54.208 55.803 0.009 0.000 0.927 114 Q CB 1.739 30.484 28.738 0.012 0.000 1.229 114 Q HN 0.515 nan 8.270 nan 0.000 0.433 115 P HA -0.085 nan 4.420 nan 0.000 0.278 115 P C -0.475 176.826 177.300 0.002 0.000 1.268 115 P CA 0.056 63.157 63.100 0.003 0.000 0.813 115 P CB 0.572 32.276 31.700 0.007 0.000 1.180 116 E N -1.577 118.624 120.200 0.001 0.000 2.447 116 E HA 0.153 4.503 4.350 0.000 0.000 0.251 116 E C 0.883 177.485 176.600 0.003 0.000 0.910 116 E CA -0.386 56.014 56.400 0.001 0.000 0.841 116 E CB 0.348 30.047 29.700 -0.002 0.000 1.403 116 E HN 0.260 nan 8.360 nan 0.000 0.400 117 E N -0.319 119.882 120.200 0.003 0.000 2.273 117 E HA -0.185 4.166 4.350 0.000 0.000 0.198 117 E C 0.540 177.142 176.600 0.004 0.000 1.002 117 E CA 1.661 58.064 56.400 0.004 0.000 0.828 117 E CB -0.118 29.584 29.700 0.004 0.000 0.747 117 E HN 0.380 nan 8.360 nan 0.000 0.491 118 D N 0.342 120.744 120.400 0.002 0.000 2.194 118 D HA -0.066 4.574 4.640 0.000 0.000 0.204 118 D C 0.021 176.323 176.300 0.002 0.000 0.964 118 D CA 0.710 54.711 54.000 0.002 0.000 0.846 118 D CB 0.125 40.925 40.800 -0.001 0.000 0.962 118 D HN -0.093 nan 8.370 nan 0.000 0.490 119 Q N -0.578 119.224 119.800 0.003 0.000 2.454 119 Q HA -0.157 4.183 4.340 0.000 0.000 0.307 119 Q C -0.912 175.089 176.000 0.001 0.000 1.430 119 Q CA 0.634 56.440 55.803 0.005 0.000 0.786 119 Q CB -1.939 26.804 28.738 0.009 0.000 1.115 119 Q HN 0.453 nan 8.270 nan 0.000 0.389 120 I N 0.409 120.977 120.570 -0.003 0.000 2.619 120 I HA 0.583 4.753 4.170 0.000 0.000 0.292 120 I C -0.050 176.060 176.117 -0.012 0.000 1.100 120 I CA -0.785 60.509 61.300 -0.010 0.000 1.043 120 I CB 2.042 40.034 38.000 -0.014 0.000 1.239 120 I HN 0.064 nan 8.210 nan 0.000 0.420 121 L N 4.798 126.011 121.223 -0.016 0.000 2.445 121 L HA 0.917 5.257 4.340 0.000 0.000 0.262 121 L C -0.811 176.043 176.870 -0.027 0.000 0.974 121 L CA -0.599 54.230 54.840 -0.018 0.000 0.822 121 L CB 2.257 44.312 42.059 -0.008 0.000 1.339 121 L HN 0.751 nan 8.230 nan 0.000 0.409 122 A N 3.246 126.046 122.820 -0.034 0.000 2.574 122 A HA 0.930 5.251 4.320 0.000 0.000 0.297 122 A C -1.222 176.334 177.584 -0.047 0.000 1.062 122 A CA -0.462 51.549 52.037 -0.044 0.000 0.686 122 A CB 2.091 21.057 19.000 -0.057 0.000 1.285 122 A HN 0.723 nan 8.150 nan 0.000 0.403 123 I N -1.825 118.717 120.570 -0.046 0.000 3.279 123 I HA 0.978 5.148 4.170 0.000 0.000 0.315 123 I C 0.240 176.328 176.117 -0.049 0.000 1.187 123 I CA -0.581 60.692 61.300 -0.044 0.000 0.953 123 I CB 2.016 40.004 38.000 -0.020 0.000 1.279 123 I HN 2.155 nan 8.210 nan 0.000 0.465 124 G N 1.553 110.327 108.800 -0.044 0.000 2.619 124 G HA2 -0.094 3.866 3.960 0.000 0.000 0.686 124 G HA3 -0.094 3.866 3.960 0.000 0.000 0.686 124 G C 0.293 175.171 174.900 -0.036 0.000 1.256 124 G CA -0.001 45.078 45.100 -0.034 0.000 0.826 124 G HN 1.636 nan 8.290 nan 0.000 0.619 125 S N -0.806 114.898 115.700 0.006 0.000 2.387 125 S HA 0.013 4.483 4.470 0.000 0.000 0.230 125 S C 2.257 176.856 174.600 -0.002 0.000 1.035 125 S CA 2.210 60.437 58.200 0.046 0.000 1.014 125 S CB -0.245 63.065 63.200 0.183 0.000 0.836 125 S HN 2.242 nan 8.310 nan 0.000 0.466 126 G N 0.048 108.857 108.800 0.014 0.000 3.189 126 G HA2 0.460 4.420 3.960 0.000 0.000 0.225 126 G HA3 0.460 4.420 3.960 0.000 0.000 0.225 126 G C 1.117 175.899 174.900 -0.195 0.000 1.159 126 G CA 0.197 45.278 45.100 -0.032 0.000 0.763 126 G HN 0.605 nan 8.290 nan 0.000 0.549 127 G N 2.043 110.740 108.800 -0.171 0.000 2.599 127 G HA2 -0.363 3.597 3.960 0.000 0.000 0.219 127 G HA3 -0.363 3.597 3.960 0.000 0.000 0.219 127 G C 1.683 176.462 174.900 -0.201 0.000 1.193 127 G CA 1.175 46.185 45.100 -0.151 0.000 0.778 127 G HN 0.430 nan 8.290 nan 0.000 0.589 128 N N 0.053 118.554 118.700 -0.332 0.000 2.205 128 N HA -0.105 4.635 4.740 0.000 0.000 0.186 128 N C 1.897 177.280 175.510 -0.212 0.000 1.015 128 N CA 1.302 54.177 53.050 -0.292 0.000 0.862 128 N CB -0.374 37.914 38.487 -0.330 0.000 0.986 128 N HN 0.467 nan 8.380 nan 0.000 0.429 129 Y N 0.958 121.254 120.300 -0.006 0.000 2.314 129 Y HA 0.108 4.659 4.550 0.000 0.000 0.293 129 Y C 2.439 178.327 175.900 -0.019 0.000 1.129 129 Y CA 0.172 58.266 58.100 -0.009 0.000 1.201 129 Y CB -0.893 37.565 38.460 -0.003 0.000 0.999 129 Y HN 0.010 nan 8.280 nan 0.000 0.541 130 A N -0.036 122.820 122.820 0.059 0.000 1.897 130 A HA -0.099 4.221 4.320 0.000 0.000 0.215 130 A C 2.199 179.776 177.584 -0.012 0.000 1.181 130 A CA 1.246 53.288 52.037 0.007 0.000 0.620 130 A CB -1.024 17.954 19.000 -0.037 0.000 0.821 130 A HN 0.366 nan 8.150 nan 0.000 0.443 131 L N 0.398 121.605 121.223 -0.027 0.000 2.042 131 L HA -0.145 4.196 4.340 0.000 0.000 0.210 131 L C 2.450 179.316 176.870 -0.007 0.000 1.076 131 L CA 2.683 57.508 54.840 -0.026 0.000 0.749 131 L CB -0.675 41.359 42.059 -0.041 0.000 0.893 131 L HN 0.309 nan 8.230 nan 0.000 0.432 132 S N -0.217 115.491 115.700 0.013 0.000 2.383 132 S HA -0.095 4.375 4.470 0.000 0.000 0.227 132 S C 2.080 176.693 174.600 0.022 0.000 1.026 132 S CA 0.976 59.192 58.200 0.026 0.000 0.981 132 S CB -0.626 62.609 63.200 0.058 0.000 0.818 132 S HN 0.667 nan 8.310 nan 0.000 0.472 133 A N 1.943 124.777 122.820 0.024 0.000 1.855 133 A HA 0.179 4.499 4.320 0.000 0.000 0.215 133 A C 2.405 179.988 177.584 -0.002 0.000 1.191 133 A CA 1.622 53.666 52.037 0.012 0.000 0.613 133 A CB -1.296 17.710 19.000 0.010 0.000 0.829 133 A HN 0.500 nan 8.150 nan 0.000 0.442 134 A N 0.018 122.831 122.820 -0.011 0.000 1.859 134 A HA -0.237 4.084 4.320 0.000 0.000 0.217 134 A C 2.212 179.791 177.584 -0.009 0.000 1.198 134 A CA 1.806 53.833 52.037 -0.017 0.000 0.629 134 A CB -0.630 18.354 19.000 -0.026 0.000 0.830 134 A HN 0.539 nan 8.150 nan 0.000 0.446 135 R N -0.701 119.795 120.500 -0.006 0.000 2.170 135 R HA -0.138 4.203 4.340 0.000 0.000 0.242 135 R C 2.294 178.594 176.300 0.001 0.000 1.145 135 R CA 1.124 57.223 56.100 -0.003 0.000 0.984 135 R CB -0.414 29.885 30.300 -0.001 0.000 0.869 135 R HN 0.570 nan 8.270 nan 0.000 0.455 136 A N 0.595 123.417 122.820 0.002 0.000 1.898 136 A HA -0.051 4.269 4.320 0.000 0.000 0.214 136 A C 1.924 179.510 177.584 0.003 0.000 1.183 136 A CA 0.682 52.722 52.037 0.004 0.000 0.622 136 A CB -0.079 18.925 19.000 0.006 0.000 0.824 136 A HN 0.034 nan 8.150 nan 0.000 0.444 137 L N -0.212 121.011 121.223 0.001 0.000 2.005 137 L HA -0.091 4.249 4.340 0.000 0.000 0.207 137 L C 2.680 179.551 176.870 0.002 0.000 1.072 137 L CA 1.363 56.203 54.840 0.001 0.000 0.744 137 L CB -1.591 40.466 42.059 -0.002 0.000 0.895 137 L HN 0.205 nan 8.230 nan 0.000 0.433 138 V N 0.234 120.149 119.914 0.000 0.000 2.219 138 V HA -0.304 3.816 4.120 0.000 0.000 0.248 138 V C 2.330 178.426 176.094 0.003 0.000 1.053 138 V CA 1.810 64.111 62.300 0.002 0.000 1.009 138 V CB -0.630 31.193 31.823 0.000 0.000 0.636 138 V HN 0.483 nan 8.190 nan 0.000 0.445 139 E N -0.105 120.097 120.200 0.003 0.000 2.463 139 E HA -0.173 4.177 4.350 0.000 0.000 0.201 139 E C 1.076 177.678 176.600 0.004 0.000 1.045 139 E CA 1.201 57.603 56.400 0.003 0.000 0.872 139 E CB -0.146 29.555 29.700 0.003 0.000 0.797 139 E HN 0.701 nan 8.360 nan 0.000 0.538 140 N N -0.986 117.717 118.700 0.004 0.000 2.067 140 N HA -0.007 4.733 4.740 0.000 0.000 0.227 140 N C -0.312 175.202 175.510 0.005 0.000 1.348 140 N CA 0.300 53.352 53.050 0.005 0.000 0.879 140 N CB 1.356 39.846 38.487 0.004 0.000 1.109 140 N HN 0.044 nan 8.380 nan 0.000 0.501 141 T N -2.752 111.805 114.554 0.006 0.000 2.773 141 T HA 0.449 4.799 4.350 0.000 0.000 0.278 141 T C -0.070 174.635 174.700 0.008 0.000 1.011 141 T CA -0.518 61.586 62.100 0.007 0.000 1.014 141 T CB 1.956 70.829 68.868 0.008 0.000 1.293 141 T HN -0.288 nan 8.240 nan 0.000 0.554 142 E N 0.128 120.333 120.200 0.010 0.000 2.624 142 E HA 0.357 4.707 4.350 0.000 0.000 0.210 142 E C 0.205 176.813 176.600 0.014 0.000 0.997 142 E CA -0.282 56.124 56.400 0.010 0.000 0.999 142 E CB 0.056 29.762 29.700 0.009 0.000 1.040 142 E HN 0.560 nan 8.360 nan 0.000 0.469 143 L N 1.738 122.970 121.223 0.015 0.000 2.492 143 L HA -0.000 4.340 4.340 0.000 0.000 0.280 143 L C 1.166 178.051 176.870 0.026 0.000 1.240 143 L CA 0.131 54.984 54.840 0.022 0.000 0.831 143 L CB 0.110 42.181 42.059 0.021 0.000 1.100 143 L HN 0.026 nan 8.230 nan 0.000 0.505 144 S N 0.935 116.658 115.700 0.039 0.000 2.603 144 S HA 0.328 4.798 4.470 0.000 0.000 0.268 144 S C 1.018 175.651 174.600 0.055 0.000 1.317 144 S CA -0.285 57.944 58.200 0.048 0.000 1.012 144 S CB 1.546 64.783 63.200 0.061 0.000 0.926 144 S HN 0.690 nan 8.310 nan 0.000 0.539 145 A N 0.950 123.802 122.820 0.053 0.000 1.940 145 A HA -0.188 4.132 4.320 0.000 0.000 0.219 145 A C 2.183 179.794 177.584 0.045 0.000 1.176 145 A CA 1.879 53.939 52.037 0.038 0.000 0.631 145 A CB -1.402 17.620 19.000 0.037 0.000 0.814 145 A HN 1.051 nan 8.150 nan 0.000 0.446 146 H N -0.027 119.039 119.070 -0.006 0.000 2.307 146 H HA -0.055 4.501 4.556 0.000 0.000 0.303 146 H C 1.898 177.219 175.328 -0.012 0.000 1.073 146 H CA 1.828 57.871 56.048 -0.008 0.000 1.338 146 H CB -0.149 29.614 29.762 0.001 0.000 1.389 146 H HN 0.652 nan 8.280 nan 0.000 0.503 147 E N 0.488 120.809 120.200 0.203 0.000 2.058 147 E HA -0.154 4.196 4.350 0.000 0.000 0.194 147 E C 2.585 179.188 176.600 0.004 0.000 0.997 147 E CA 1.216 57.692 56.400 0.126 0.000 0.801 147 E CB 0.026 29.788 29.700 0.103 0.000 0.746 147 E HN 0.476 nan 8.360 nan 0.000 0.450 148 I N 0.900 121.465 120.570 -0.008 0.000 2.118 148 I HA -0.300 3.870 4.170 0.000 0.000 0.241 148 I C 2.434 178.498 176.117 -0.088 0.000 1.070 148 I CA 1.129 62.408 61.300 -0.035 0.000 1.327 148 I CB -0.388 37.598 38.000 -0.024 0.000 1.034 148 I HN 0.016 nan 8.210 nan 0.000 0.405 149 V N 0.668 120.502 119.914 -0.132 0.000 2.469 149 V HA -0.302 3.818 4.120 0.000 0.000 0.251 149 V C 2.466 178.390 176.094 -0.283 0.000 1.064 149 V CA 2.091 64.272 62.300 -0.199 0.000 1.066 149 V CB -0.756 30.935 31.823 -0.221 0.000 0.667 149 V HN 0.514 nan 8.190 nan 0.000 0.461 150 E N 0.338 120.377 120.200 -0.268 0.000 2.110 150 E HA -0.245 4.106 4.350 0.000 0.000 0.193 150 E C 2.190 178.685 176.600 -0.175 0.000 0.988 150 E CA 1.339 57.595 56.400 -0.239 0.000 0.804 150 E CB 0.029 29.676 29.700 -0.088 0.000 0.745 150 E HN 0.628 nan 8.360 nan 0.000 0.458 151 K N -0.165 120.173 120.400 -0.102 0.000 2.137 151 K HA 0.043 4.363 4.320 0.000 0.000 0.202 151 K C 2.370 178.926 176.600 -0.073 0.000 1.052 151 K CA 0.885 57.143 56.287 -0.048 0.000 0.961 151 K CB 0.105 32.596 32.500 -0.015 0.000 0.741 151 K HN -0.058 nan 8.250 nan 0.000 0.452 152 S N 1.825 117.460 115.700 -0.109 0.000 2.348 152 S HA -0.092 4.378 4.470 0.000 0.000 0.221 152 S C 1.942 176.465 174.600 -0.128 0.000 1.033 152 S CA 1.154 59.299 58.200 -0.092 0.000 1.010 152 S CB -0.309 62.835 63.200 -0.093 0.000 0.891 152 S HN 0.173 nan 8.310 nan 0.000 0.442 153 L N 0.953 122.002 121.223 -0.290 0.000 2.127 153 L HA -0.163 4.178 4.340 0.000 0.000 0.211 153 L C 2.642 179.382 176.870 -0.216 0.000 1.089 153 L CA 1.335 55.923 54.840 -0.421 0.000 0.757 153 L CB -0.412 41.032 42.059 -1.025 0.000 0.899 153 L HN 0.227 nan 8.230 nan 0.000 0.434 154 R N 0.866 121.296 120.500 -0.116 0.000 2.066 154 R HA -0.096 4.244 4.340 0.000 0.000 0.232 154 R C 2.125 178.502 176.300 0.128 0.000 1.131 154 R CA 1.471 57.708 56.100 0.229 0.000 0.955 154 R CB -0.402 30.024 30.300 0.210 0.000 0.851 154 R HN 0.228 nan 8.270 nan 0.000 0.432 155 I N 0.429 121.031 120.570 0.053 0.000 2.226 155 I HA -0.206 3.964 4.170 0.000 0.000 0.245 155 I C 2.179 178.327 176.117 0.052 0.000 1.100 155 I CA 1.364 62.688 61.300 0.040 0.000 1.374 155 I CB -0.342 37.673 38.000 0.025 0.000 1.057 155 I HN 0.362 nan 8.210 nan 0.000 0.413 156 A N 0.474 123.345 122.820 0.085 0.000 2.014 156 A HA -0.019 4.301 4.320 0.000 0.000 0.218 156 A C 2.325 179.993 177.584 0.140 0.000 1.163 156 A CA 1.420 53.552 52.037 0.158 0.000 0.652 156 A CB -1.030 18.074 19.000 0.172 0.000 0.808 156 A HN 0.455 nan 8.150 nan 0.000 0.449 157 G N -0.847 108.036 108.800 0.138 0.000 2.534 157 G HA2 -0.048 3.912 3.960 0.000 0.000 0.217 157 G HA3 -0.048 3.912 3.960 0.000 0.000 0.217 157 G C 0.637 175.579 174.900 0.070 0.000 1.128 157 G CA 0.900 46.087 45.100 0.144 0.000 0.784 157 G HN 0.408 nan 8.290 nan 0.000 0.542 158 D N -0.348 120.077 120.400 0.041 0.000 2.340 158 D HA 0.231 4.871 4.640 0.000 0.000 0.217 158 D C 1.840 178.100 176.300 -0.067 0.000 1.081 158 D CA 0.036 54.031 54.000 -0.009 0.000 0.842 158 D CB 0.533 41.333 40.800 -0.001 0.000 0.934 158 D HN 0.425 nan 8.370 nan 0.000 0.511 159 I N -1.176 119.335 120.570 -0.097 0.000 4.197 159 I HA 0.101 4.271 4.170 0.000 0.000 0.307 159 I C 0.766 176.777 176.117 -0.176 0.000 1.236 159 I CA -0.036 61.126 61.300 -0.229 0.000 1.321 159 I CB 0.766 38.456 38.000 -0.518 0.000 1.309 159 I HN -0.072 nan 8.210 nan 0.000 0.450 160 C N 2.960 122.243 119.300 -0.028 0.000 2.452 160 C HA 0.302 4.762 4.460 0.000 0.000 0.379 160 C C 2.023 176.967 174.990 -0.076 0.000 1.275 160 C CA -0.547 58.502 59.018 0.051 0.000 2.056 160 C CB 0.661 28.539 27.740 0.230 0.000 2.506 160 C HN 0.365 nan 8.230 nan 0.000 0.560 161 V N 2.994 122.743 119.914 -0.275 0.000 3.573 161 V HA 0.226 4.346 4.120 0.000 0.000 0.270 161 V C 0.896 176.707 176.094 -0.472 0.000 1.221 161 V CA 1.081 63.131 62.300 -0.416 0.000 1.163 161 V CB -1.259 30.220 31.823 -0.573 0.000 0.847 161 V HN 0.875 nan 8.190 nan 0.000 0.468 162 F N 0.178 120.157 119.950 0.049 0.000 2.682 162 F HA 0.373 4.900 4.527 0.000 0.000 0.308 162 F C 0.968 176.795 175.800 0.045 0.000 1.093 162 F CA -0.139 57.885 58.000 0.041 0.000 1.244 162 F CB 0.734 39.758 39.000 0.039 0.000 1.052 162 F HN 0.039 nan 8.300 nan 0.000 0.573 163 T N 1.334 115.995 114.554 0.179 0.000 2.797 163 T HA 0.316 4.666 4.350 0.000 0.000 0.279 163 T C -0.299 174.472 174.700 0.118 0.000 0.991 163 T CA -0.727 61.466 62.100 0.154 0.000 0.979 163 T CB 1.503 70.469 68.868 0.163 0.000 0.943 163 T HN 0.140 nan 8.240 nan 0.000 0.444 164 N N 0.406 119.175 118.700 0.116 0.000 2.992 164 N HA 0.385 5.125 4.740 0.000 0.000 0.338 164 N C 0.957 176.499 175.510 0.055 0.000 1.376 164 N CA -0.478 52.605 53.050 0.055 0.000 0.778 164 N CB -0.128 38.360 38.487 0.002 0.000 1.232 164 N HN 0.452 nan 8.380 nan 0.000 0.581 165 T N -5.114 109.331 114.554 -0.182 0.000 3.023 165 T HA 0.251 4.601 4.350 0.000 0.000 0.253 165 T C 0.119 174.030 174.700 -1.315 0.000 1.038 165 T CA -0.223 61.462 62.100 -0.691 0.000 0.962 165 T CB -0.790 67.822 68.868 -0.425 0.000 1.018 165 T HN 0.418 nan 8.240 nan 0.000 0.521 166 N N 1.704 120.062 118.700 -0.571 0.000 2.400 166 N HA 0.295 5.035 4.740 0.000 0.000 0.267 166 N C -1.077 174.313 175.510 -0.199 0.000 1.208 166 N CA -0.302 52.524 53.050 -0.373 0.000 0.951 166 N CB -0.335 38.068 38.487 -0.139 0.000 1.227 166 N HN 0.387 nan 8.380 nan 0.000 0.488 167 F N 0.709 120.662 119.950 0.004 0.000 2.440 167 F HA 0.442 4.969 4.527 0.000 0.000 0.328 167 F C 0.842 176.644 175.800 0.004 0.000 1.070 167 F CA -1.011 56.987 58.000 -0.003 0.000 1.011 167 F CB 1.720 40.713 39.000 -0.012 0.000 1.226 167 F HN 0.079 nan 8.300 nan 0.000 0.491 168 T N 3.398 118.083 114.554 0.217 0.000 2.965 168 T HA 0.513 4.863 4.350 0.000 0.000 0.306 168 T C -0.645 174.102 174.700 0.078 0.000 0.991 168 T CA -0.394 61.778 62.100 0.121 0.000 1.001 168 T CB 0.580 69.503 68.868 0.091 0.000 0.984 168 T HN 0.301 nan 8.240 nan 0.000 0.446 169 I N 2.881 123.496 120.570 0.074 0.000 2.465 169 I HA 0.507 4.677 4.170 0.000 0.000 0.291 169 I C -0.309 175.848 176.117 0.067 0.000 1.014 169 I CA -0.984 60.334 61.300 0.030 0.000 1.093 169 I CB 1.919 39.890 38.000 -0.049 0.000 1.267 169 I HN 0.324 nan 8.210 nan 0.000 0.431 170 E N 5.204 125.433 120.200 0.047 0.000 2.238 170 E HA 0.518 4.868 4.350 0.000 0.000 0.267 170 E C -1.064 175.573 176.600 0.060 0.000 0.887 170 E CA -0.551 55.884 56.400 0.057 0.000 0.769 170 E CB 3.076 32.800 29.700 0.041 0.000 1.187 170 E HN 0.562 nan 8.360 nan 0.000 0.416 171 E N 1.909 122.150 120.200 0.069 0.000 2.370 171 E HA 0.445 4.795 4.350 0.000 0.000 0.259 171 E C 0.112 176.736 176.600 0.041 0.000 0.947 171 E CA -0.533 55.906 56.400 0.064 0.000 0.809 171 E CB 1.432 31.184 29.700 0.087 0.000 1.300 171 E HN 0.309 nan 8.360 nan 0.000 0.419 172 L N 0.112 121.355 121.223 0.034 0.000 2.630 172 L HA 0.292 4.632 4.340 0.000 0.000 0.180 172 L C -1.294 175.584 176.870 0.013 0.000 1.221 172 L CA -0.345 54.508 54.840 0.022 0.000 0.853 172 L CB -0.645 41.428 42.059 0.022 0.000 1.172 172 L HN 0.467 nan 8.230 nan 0.000 0.508 173 P HA 0.204 nan 4.420 nan 0.000 0.273 173 P C -0.690 176.612 177.300 0.003 0.000 1.252 173 P CA 0.448 63.552 63.100 0.005 0.000 0.809 173 P CB 0.189 31.893 31.700 0.007 0.000 1.017 174 N N 0.000 118.699 118.700 -0.001 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