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_G 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 0.000 174.721 174.700 0.036 0.000 1.109 1 T CA 0.000 62.143 62.100 0.071 0.000 1.349 1 T CB 0.000 68.890 68.868 0.036 0.000 0.612 2 T N 2.887 117.443 114.554 0.004 0.000 2.921 2 T HA 0.729 5.079 4.350 0.000 0.000 0.297 2 T C -0.885 173.757 174.700 -0.097 0.000 1.013 2 T CA -0.542 61.535 62.100 -0.040 0.000 0.990 2 T CB 0.829 69.684 68.868 -0.021 0.000 1.023 2 T HN 0.505 nan 8.240 nan 0.000 0.447 3 I N 2.818 123.321 120.570 -0.112 0.000 2.569 3 I HA 0.688 4.858 4.170 0.000 0.000 0.290 3 I C -0.983 175.057 176.117 -0.129 0.000 1.088 3 I CA -1.081 60.135 61.300 -0.140 0.000 1.047 3 I CB 2.208 40.121 38.000 -0.145 0.000 1.237 3 I HN 0.320 nan 8.210 nan 0.000 0.421 4 V N 4.887 124.715 119.914 -0.143 0.000 3.049 4 V HA 0.729 4.849 4.120 0.000 0.000 0.309 4 V C -1.220 174.804 176.094 -0.118 0.000 1.148 4 V CA -0.137 62.090 62.300 -0.122 0.000 0.990 4 V CB 2.534 34.283 31.823 -0.125 0.000 1.039 4 V HN 0.753 nan 8.190 nan 0.000 0.430 5 S N 3.711 119.355 115.700 -0.092 0.000 2.547 5 S HA 0.858 5.328 4.470 0.000 0.000 0.281 5 S C -1.613 172.951 174.600 -0.060 0.000 1.118 5 S CA -0.425 57.728 58.200 -0.078 0.000 0.947 5 S CB 1.716 64.876 63.200 -0.065 0.000 1.053 5 S HN 0.876 nan 8.310 nan 0.000 0.482 6 V N 4.811 124.694 119.914 -0.052 0.000 2.656 6 V HA 0.665 4.785 4.120 0.000 0.000 0.307 6 V C -0.235 175.847 176.094 -0.020 0.000 1.051 6 V CA -0.865 61.414 62.300 -0.035 0.000 0.893 6 V CB 1.970 33.772 31.823 -0.034 0.000 0.999 6 V HN 0.868 nan 8.190 nan 0.000 0.426 7 R N 4.628 125.121 120.500 -0.012 0.000 2.435 7 R HA 0.722 5.062 4.340 0.000 0.000 0.308 7 R C -0.733 175.567 176.300 0.001 0.000 0.975 7 R CA -0.607 55.491 56.100 -0.003 0.000 0.867 7 R CB 1.168 31.466 30.300 -0.003 0.000 1.171 7 R HN 0.952 nan 8.270 nan 0.000 0.470 8 R N 3.328 123.832 120.500 0.007 0.000 2.629 8 R HA 0.261 4.601 4.340 0.000 0.000 0.266 8 R C -1.049 175.259 176.300 0.013 0.000 1.051 8 R CA -0.566 55.539 56.100 0.008 0.000 0.895 8 R CB 0.949 31.253 30.300 0.007 0.000 1.246 8 R HN 0.627 nan 8.270 nan 0.000 0.459 9 N N 1.122 119.829 118.700 0.011 0.000 2.754 9 N HA -0.160 4.580 4.740 0.000 0.000 0.248 9 N C 0.573 176.091 175.510 0.014 0.000 1.093 9 N CA 1.881 54.938 53.050 0.012 0.000 0.699 9 N CB -1.304 37.191 38.487 0.014 0.000 1.016 9 N HN 1.218 nan 8.380 nan 0.000 0.552 10 G N -1.402 107.406 108.800 0.013 0.000 2.179 10 G HA2 -0.329 3.631 3.960 0.000 0.000 0.257 10 G HA3 -0.329 3.631 3.960 0.000 0.000 0.257 10 G C -0.359 174.552 174.900 0.019 0.000 1.010 10 G CA 0.615 45.724 45.100 0.015 0.000 0.736 10 G HN 0.458 nan 8.290 nan 0.000 0.513 11 Q N -0.726 119.086 119.800 0.021 0.000 2.356 11 Q HA 0.654 4.994 4.340 0.000 0.000 0.270 11 Q C -0.525 175.489 176.000 0.024 0.000 1.058 11 Q CA -0.656 55.164 55.803 0.028 0.000 0.802 11 Q CB 2.794 31.554 28.738 0.037 0.000 1.303 11 Q HN 0.286 nan 8.270 nan 0.000 0.444 12 V N 2.296 122.225 119.914 0.026 0.000 2.487 12 V HA 0.594 4.714 4.120 0.000 0.000 0.298 12 V C -0.262 175.839 176.094 0.012 0.000 1.028 12 V CA -0.685 61.625 62.300 0.016 0.000 0.860 12 V CB 2.007 33.841 31.823 0.018 0.000 0.991 12 V HN 0.510 nan 8.190 nan 0.000 0.427 13 V N 4.763 124.671 119.914 -0.010 0.000 2.914 13 V HA 0.731 4.851 4.120 0.000 0.000 0.314 13 V C -0.697 175.359 176.094 -0.064 0.000 1.084 13 V CA -0.718 61.558 62.300 -0.039 0.000 0.963 13 V CB 2.433 34.212 31.823 -0.074 0.000 1.025 13 V HN 0.571 nan 8.190 nan 0.000 0.432 14 V N 1.958 121.823 119.914 -0.081 0.000 2.653 14 V HA 0.837 4.957 4.120 0.000 0.000 0.298 14 V C 0.178 176.198 176.094 -0.124 0.000 1.097 14 V CA 0.012 62.255 62.300 -0.095 0.000 0.908 14 V CB 1.668 33.451 31.823 -0.067 0.000 1.024 14 V HN 1.115 nan 8.190 nan 0.000 0.435 15 G N 2.070 110.773 108.800 -0.161 0.000 2.680 15 G HA2 0.927 4.887 3.960 0.000 0.000 0.290 15 G HA3 0.927 4.887 3.960 0.000 0.000 0.290 15 G C -0.534 174.242 174.900 -0.207 0.000 1.355 15 G CA -0.338 44.653 45.100 -0.181 0.000 0.903 15 G HN 1.166 nan 8.290 nan 0.000 0.474 16 G N -0.581 108.106 108.800 -0.189 0.000 2.623 16 G HA2 0.554 4.514 3.960 0.000 0.000 0.290 16 G HA3 0.554 4.514 3.960 0.000 0.000 0.290 16 G C -0.937 173.932 174.900 -0.052 0.000 1.437 16 G CA -0.237 44.759 45.100 -0.173 0.000 0.798 16 G HN 0.805 nan 8.290 nan 0.000 0.488 17 D N -1.022 119.387 120.400 0.015 0.000 2.356 17 D HA 0.439 5.079 4.640 0.000 0.000 0.258 17 D C 0.993 177.374 176.300 0.135 0.000 1.279 17 D CA 0.347 54.472 54.000 0.209 0.000 1.016 17 D CB 1.205 42.116 40.800 0.185 0.000 1.107 17 D HN 0.836 nan 8.370 nan 0.000 0.544 18 G N -1.731 107.152 108.800 0.138 0.000 3.443 18 G HA2 -0.017 3.943 3.960 0.000 0.000 0.252 18 G HA3 -0.017 3.943 3.960 0.000 0.000 0.252 18 G C 0.323 175.275 174.900 0.086 0.000 1.015 18 G CA -0.254 44.899 45.100 0.089 0.000 0.891 18 G HN 0.548 nan 8.290 nan 0.000 0.510 19 Q N 1.418 121.278 119.800 0.101 0.000 2.296 19 Q HA 0.423 4.763 4.340 0.000 0.000 0.262 19 Q C -1.058 175.010 176.000 0.112 0.000 0.981 19 Q CA 0.003 55.869 55.803 0.105 0.000 0.905 19 Q CB 1.140 29.951 28.738 0.122 0.000 1.186 19 Q HN -0.011 nan 8.270 nan 0.000 0.399 20 V N 4.449 124.423 119.914 0.101 0.000 2.357 20 V HA 0.359 4.479 4.120 0.000 0.000 0.284 20 V C -0.537 175.614 176.094 0.094 0.000 1.018 20 V CA -0.546 61.811 62.300 0.095 0.000 0.841 20 V CB 1.327 33.203 31.823 0.088 0.000 0.991 20 V HN 0.875 nan 8.190 nan 0.000 0.437 21 S N 5.325 121.083 115.700 0.096 0.000 2.500 21 S HA 0.776 5.246 4.470 0.000 0.000 0.301 21 S C -0.942 173.687 174.600 0.048 0.000 1.092 21 S CA -0.758 57.509 58.200 0.110 0.000 1.030 21 S CB 2.109 65.458 63.200 0.249 0.000 1.031 21 S HN 0.545 nan 8.310 nan 0.000 0.483 22 L N 3.720 124.976 121.223 0.055 0.000 2.283 22 L HA 0.708 5.048 4.340 0.000 0.000 0.281 22 L C 0.753 177.649 176.870 0.043 0.000 1.033 22 L CA 1.456 56.313 54.840 0.028 0.000 0.848 22 L CB -0.201 41.874 42.059 0.027 0.000 1.226 22 L HN 1.283 nan 8.230 nan 0.000 0.429 23 G N 4.805 113.616 108.800 0.020 0.000 2.531 23 G HA2 -0.379 3.581 3.960 0.000 0.000 0.274 23 G HA3 -0.379 3.581 3.960 0.000 0.000 0.274 23 G C 0.557 175.550 174.900 0.155 0.000 1.159 23 G CA 0.536 45.667 45.100 0.051 0.000 0.969 23 G HN 0.719 nan 8.290 nan 0.000 0.554 24 N N 1.479 120.277 118.700 0.162 0.000 2.251 24 N HA 0.391 5.131 4.740 0.000 0.000 0.217 24 N C 0.082 175.678 175.510 0.144 0.000 1.124 24 N CA 0.668 53.844 53.050 0.210 0.000 0.843 24 N CB 0.578 39.147 38.487 0.136 0.000 1.024 24 N HN 0.827 nan 8.380 nan 0.000 0.501 25 T N -2.721 111.909 114.554 0.128 0.000 2.863 25 T HA 0.482 4.832 4.350 0.000 0.000 0.285 25 T C -0.085 174.675 174.700 0.100 0.000 1.009 25 T CA -0.747 61.406 62.100 0.089 0.000 0.989 25 T CB 1.891 70.795 68.868 0.059 0.000 1.004 25 T HN -0.312 nan 8.240 nan 0.000 0.455 26 V N 4.274 124.238 119.914 0.083 0.000 2.732 26 V HA 0.339 4.459 4.120 0.000 0.000 0.297 26 V C 1.084 177.214 176.094 0.060 0.000 1.060 26 V CA -0.453 61.897 62.300 0.082 0.000 1.038 26 V CB 1.385 33.249 31.823 0.068 0.000 1.003 26 V HN 1.107 nan 8.190 nan 0.000 0.481 27 M N 2.506 122.141 119.600 0.059 0.000 2.777 27 M HA 0.360 4.840 4.480 0.000 0.000 0.244 27 M C 0.515 176.839 176.300 0.041 0.000 1.457 27 M CA 0.781 56.108 55.300 0.044 0.000 1.174 27 M CB 0.663 33.288 32.600 0.041 0.000 1.321 27 M HN 0.554 nan 8.290 nan 0.000 0.546 28 K N -0.744 119.686 120.400 0.050 0.000 2.523 28 K HA 0.469 4.789 4.320 0.000 0.000 0.257 28 K C -0.373 176.259 176.600 0.053 0.000 0.932 28 K CA -0.201 56.114 56.287 0.047 0.000 0.812 28 K CB 1.918 34.448 32.500 0.050 0.000 1.326 28 K HN 0.125 nan 8.250 nan 0.000 0.433 29 G N 1.634 110.460 108.800 0.043 0.000 3.377 29 G HA2 0.027 3.987 3.960 0.000 0.000 0.257 29 G HA3 0.027 3.987 3.960 0.000 0.000 0.257 29 G C -0.204 174.718 174.900 0.038 0.000 1.038 29 G CA -0.263 44.862 45.100 0.042 0.000 0.809 29 G HN 0.692 nan 8.290 nan 0.000 0.526 30 N N 0.120 118.844 118.700 0.040 0.000 2.541 30 N HA 0.520 5.260 4.740 0.000 0.000 0.297 30 N C 0.184 175.725 175.510 0.052 0.000 1.503 30 N CA -0.307 52.765 53.050 0.038 0.000 0.919 30 N CB 0.934 39.437 38.487 0.027 0.000 1.305 30 N HN 0.127 nan 8.380 nan 0.000 0.501 31 A N 0.903 123.762 122.820 0.066 0.000 2.316 31 A HA 0.529 4.849 4.320 0.000 0.000 0.284 31 A C 0.154 177.775 177.584 0.061 0.000 1.115 31 A CA -0.728 51.360 52.037 0.084 0.000 0.812 31 A CB 0.522 19.590 19.000 0.114 0.000 1.064 31 A HN 0.420 nan 8.150 nan 0.000 0.489 32 R N 1.901 122.440 120.500 0.064 0.000 2.230 32 R HA 0.213 4.553 4.340 0.000 0.000 0.337 32 R C -0.218 176.029 176.300 -0.089 0.000 1.063 32 R CA -0.190 55.913 56.100 0.004 0.000 0.935 32 R CB 0.881 31.198 30.300 0.027 0.000 1.121 32 R HN 0.697 nan 8.270 nan 0.000 0.486 33 K N 1.015 121.266 120.400 -0.248 0.000 2.417 33 K HA 0.138 4.458 4.320 0.000 0.000 0.196 33 K C -0.035 175.963 176.600 -1.003 0.000 1.023 33 K CA 0.237 56.087 56.287 -0.728 0.000 1.122 33 K CB 0.804 33.017 32.500 -0.478 0.000 0.850 33 K HN 0.168 nan 8.250 nan 0.000 0.521 34 V N 1.639 121.259 119.914 -0.490 0.000 2.577 34 V HA 0.392 4.512 4.120 0.000 0.000 0.303 34 V C -0.506 175.514 176.094 -0.122 0.000 1.042 34 V CA -0.919 61.195 62.300 -0.309 0.000 0.872 34 V CB 1.794 33.509 31.823 -0.180 0.000 0.998 34 V HN 0.166 nan 8.190 nan 0.000 0.423 35 R N 3.029 123.539 120.500 0.016 0.000 2.799 35 R HA 0.687 5.027 4.340 0.000 0.000 0.270 35 R C -1.081 175.362 176.300 0.238 0.000 1.010 35 R CA -1.140 55.041 56.100 0.134 0.000 0.916 35 R CB 2.759 33.141 30.300 0.136 0.000 1.228 35 R HN 0.604 nan 8.270 nan 0.000 0.469 36 R N 1.184 121.811 120.500 0.211 0.000 2.368 36 R HA 0.498 4.838 4.340 0.000 0.000 0.302 36 R C -0.459 175.983 176.300 0.237 0.000 1.002 36 R CA -0.529 55.687 56.100 0.194 0.000 0.929 36 R CB 0.814 31.191 30.300 0.129 0.000 1.073 36 R HN 0.286 nan 8.270 nan 0.000 0.464 37 L N 1.453 122.802 121.223 0.210 0.000 2.256 37 L HA 0.391 4.731 4.340 0.000 0.000 0.261 37 L C -0.129 176.868 176.870 0.211 0.000 1.022 37 L CA -1.152 53.800 54.840 0.188 0.000 0.828 37 L CB 0.928 43.052 42.059 0.109 0.000 1.374 37 L HN 0.632 nan 8.230 nan 0.000 0.436 38 Y N 3.739 124.047 120.300 0.014 0.000 2.951 38 Y HA -0.360 4.190 4.550 0.000 0.000 0.173 38 Y C 0.337 176.248 175.900 0.019 0.000 1.593 38 Y CA 0.350 58.448 58.100 -0.003 0.000 0.902 38 Y CB -0.797 37.647 38.460 -0.027 0.000 1.452 38 Y HN 0.852 nan 8.280 nan 0.000 0.358 39 N N 1.084 119.739 118.700 -0.075 0.000 2.735 39 N HA -0.201 4.539 4.740 0.000 0.000 0.248 39 N C 0.689 176.171 175.510 -0.046 0.000 1.083 39 N CA 1.756 54.731 53.050 -0.124 0.000 0.703 39 N CB -1.568 36.740 38.487 -0.298 0.000 1.005 39 N HN 1.599 nan 8.380 nan 0.000 0.550 40 G N -0.270 108.549 108.800 0.033 0.000 2.341 40 G HA2 -0.360 3.600 3.960 0.000 0.000 0.292 40 G HA3 -0.360 3.600 3.960 0.000 0.000 0.292 40 G C 0.590 175.523 174.900 0.055 0.000 1.021 40 G CA 1.014 46.150 45.100 0.059 0.000 0.905 40 G HN 0.613 nan 8.290 nan 0.000 0.508 41 K N -1.011 119.432 120.400 0.072 0.000 2.438 41 K HA 0.385 4.705 4.320 0.000 0.000 0.205 41 K C 0.318 176.997 176.600 0.131 0.000 1.033 41 K CA 0.571 56.908 56.287 0.083 0.000 1.089 41 K CB 1.349 33.880 32.500 0.052 0.000 0.857 41 K HN 0.738 nan 8.250 nan 0.000 0.522 42 V N -1.373 118.631 119.914 0.150 0.000 2.733 42 V HA 0.485 4.605 4.120 0.000 0.000 0.306 42 V C -0.742 175.437 176.094 0.142 0.000 1.084 42 V CA -1.175 61.217 62.300 0.154 0.000 0.905 42 V CB 1.615 33.555 31.823 0.195 0.000 1.010 42 V HN -0.032 nan 8.190 nan 0.000 0.424 43 L N 3.979 125.268 121.223 0.110 0.000 2.312 43 L HA 0.927 5.267 4.340 0.000 0.000 0.281 43 L C 0.445 177.372 176.870 0.095 0.000 1.070 43 L CA -0.367 54.530 54.840 0.095 0.000 0.805 43 L CB 1.622 43.712 42.059 0.050 0.000 1.174 43 L HN 1.013 nan 8.230 nan 0.000 0.434 44 A N 1.981 124.885 122.820 0.139 0.000 2.427 44 A HA 0.808 5.128 4.320 0.000 0.000 0.298 44 A C -0.419 177.240 177.584 0.124 0.000 1.036 44 A CA -0.343 51.794 52.037 0.166 0.000 0.701 44 A CB 1.756 20.934 19.000 0.297 0.000 1.250 44 A HN 0.754 nan 8.150 nan 0.000 0.412 45 G N 0.961 109.754 108.800 -0.011 0.000 2.566 45 G HA2 0.745 4.705 3.960 0.000 0.000 0.311 45 G HA3 0.745 4.705 3.960 0.000 0.000 0.311 45 G C -0.823 173.965 174.900 -0.187 0.000 1.322 45 G CA -0.588 44.356 45.100 -0.261 0.000 0.969 45 G HN 1.082 nan 8.290 nan 0.000 0.490 46 F N 0.256 120.167 119.950 -0.065 0.000 2.593 46 F HA 0.919 5.446 4.527 0.000 0.000 0.320 46 F C 0.018 175.773 175.800 -0.075 0.000 1.060 46 F CA -1.663 56.294 58.000 -0.072 0.000 0.940 46 F CB 2.162 41.105 39.000 -0.096 0.000 1.268 46 F HN 0.714 nan 8.300 nan 0.000 0.475 47 A N 0.939 123.863 122.820 0.173 0.000 2.539 47 A HA 0.963 5.284 4.320 0.000 0.000 0.296 47 A C -0.105 177.525 177.584 0.077 0.000 1.073 47 A CA -0.294 51.798 52.037 0.093 0.000 0.700 47 A CB 1.128 20.134 19.000 0.010 0.000 1.296 47 A HN 2.335 nan 8.150 nan 0.000 0.405 48 G N -0.317 108.515 108.800 0.053 0.000 2.337 48 G HA2 0.459 4.419 3.960 0.000 0.000 0.197 48 G HA3 0.459 4.419 3.960 0.000 0.000 0.197 48 G C 0.462 175.383 174.900 0.035 0.000 1.238 48 G CA 0.016 45.129 45.100 0.022 0.000 1.119 48 G HN 2.139 nan 8.290 nan 0.000 0.514 49 G N 0.164 108.979 108.800 0.024 0.000 2.272 49 G HA2 0.494 4.454 3.960 0.000 0.000 0.247 49 G HA3 0.494 4.454 3.960 0.000 0.000 0.247 49 G C 1.527 176.471 174.900 0.073 0.000 1.272 49 G CA 1.426 46.544 45.100 0.031 0.000 0.921 49 G HN 1.921 nan 8.290 nan 0.000 0.495 50 T N 1.076 115.682 114.554 0.087 0.000 2.653 50 T HA -0.268 4.082 4.350 0.000 0.000 0.268 50 T C 2.511 177.323 174.700 0.186 0.000 1.035 50 T CA 1.976 64.171 62.100 0.159 0.000 1.154 50 T CB -0.298 68.632 68.868 0.103 0.000 0.862 50 T HN 0.711 nan 8.240 nan 0.000 0.441 51 A N 1.866 124.732 122.820 0.076 0.000 1.898 51 A HA -0.002 4.318 4.320 0.000 0.000 0.214 51 A C 2.211 179.850 177.584 0.091 0.000 1.183 51 A CA 1.409 53.476 52.037 0.050 0.000 0.622 51 A CB -0.669 18.333 19.000 0.002 0.000 0.824 51 A HN 0.427 nan 8.150 nan 0.000 0.444 52 D N 0.313 120.757 120.400 0.074 0.000 2.144 52 D HA -0.054 4.586 4.640 0.000 0.000 0.199 52 D C 2.220 178.563 176.300 0.072 0.000 0.984 52 D CA 1.440 55.484 54.000 0.074 0.000 0.834 52 D CB -0.354 40.479 40.800 0.055 0.000 0.955 52 D HN 0.397 nan 8.370 nan 0.000 0.465 53 A N 0.252 123.100 122.820 0.047 0.000 1.858 53 A HA -0.180 4.140 4.320 0.000 0.000 0.216 53 A C 2.112 179.566 177.584 -0.217 0.000 1.190 53 A CA 1.117 53.115 52.037 -0.064 0.000 0.617 53 A CB -1.129 17.815 19.000 -0.094 0.000 0.827 53 A HN 0.163 nan 8.150 nan 0.000 0.443 54 F N 0.094 119.844 119.950 -0.334 0.000 2.161 54 F HA -0.154 4.373 4.527 0.000 0.000 0.300 54 F C 2.932 178.703 175.800 -0.049 0.000 1.089 54 F CA 1.892 59.705 58.000 -0.312 0.000 1.282 54 F CB -0.678 38.168 39.000 -0.257 0.000 1.010 54 F HN 0.297 nan 8.300 nan 0.000 0.485 55 T N -0.366 114.293 114.554 0.173 0.000 2.904 55 T HA -0.123 4.227 4.350 0.000 0.000 0.267 55 T C 2.141 176.940 174.700 0.164 0.000 1.059 55 T CA 0.899 63.090 62.100 0.152 0.000 1.137 55 T CB -0.323 68.615 68.868 0.117 0.000 0.879 55 T HN 0.287 nan 8.240 nan 0.000 0.467 56 L N -0.641 120.678 121.223 0.159 0.000 2.072 56 L HA 0.113 4.453 4.340 0.000 0.000 0.205 56 L C 2.214 179.206 176.870 0.203 0.000 1.079 56 L CA 1.476 56.430 54.840 0.191 0.000 0.752 56 L CB -0.473 41.672 42.059 0.144 0.000 0.906 56 L HN 0.360 nan 8.230 nan 0.000 0.436 57 F N 1.237 121.187 119.950 -0.001 0.000 2.051 57 F HA -0.283 4.244 4.527 -0.000 0.000 0.296 57 F C 2.361 178.232 175.800 0.119 0.000 1.122 57 F CA 2.112 60.127 58.000 0.024 0.000 1.201 57 F CB -0.142 38.735 39.000 -0.206 0.000 0.978 57 F HN 0.075 nan 8.300 nan 0.000 0.472 58 E N 0.065 120.468 120.200 0.338 0.000 2.070 58 E HA -0.270 4.080 4.350 0.000 0.000 0.197 58 E C 2.098 178.760 176.600 0.102 0.000 1.004 58 E CA 1.567 58.099 56.400 0.221 0.000 0.805 58 E CB -0.463 29.366 29.700 0.216 0.000 0.744 58 E HN 0.270 nan 8.360 nan 0.000 0.451 59 L N 0.091 121.382 121.223 0.114 0.000 2.043 59 L HA -0.188 4.152 4.340 0.000 0.000 0.212 59 L C 2.099 179.009 176.870 0.067 0.000 1.075 59 L CA 1.572 56.456 54.840 0.073 0.000 0.752 59 L CB -0.700 41.412 42.059 0.089 0.000 0.891 59 L HN 0.154 nan 8.230 nan 0.000 0.432 60 F N 0.426 120.334 119.950 -0.069 0.000 2.146 60 F HA -0.204 4.323 4.527 -0.000 0.000 0.298 60 F C 2.556 178.252 175.800 -0.174 0.000 1.096 60 F CA 1.850 59.776 58.000 -0.123 0.000 1.275 60 F CB -0.247 38.659 39.000 -0.156 0.000 1.008 60 F HN 0.305 nan 8.300 nan 0.000 0.480 61 E N 0.228 120.308 120.200 -0.199 0.000 2.077 61 E HA -0.248 4.102 4.350 0.000 0.000 0.193 61 E C 2.335 178.798 176.600 -0.227 0.000 0.989 61 E CA 1.362 57.601 56.400 -0.269 0.000 0.800 61 E CB -0.148 29.468 29.700 -0.140 0.000 0.746 61 E HN 0.433 nan 8.360 nan 0.000 0.452 62 R N 0.219 120.636 120.500 -0.137 0.000 2.105 62 R HA -0.142 4.198 4.340 0.000 0.000 0.239 62 R C 2.351 178.560 176.300 -0.152 0.000 1.135 62 R CA 1.418 57.457 56.100 -0.102 0.000 0.967 62 R CB -0.162 30.104 30.300 -0.056 0.000 0.861 62 R HN -0.034 nan 8.270 nan 0.000 0.442 63 K N 1.082 121.339 120.400 -0.239 0.000 1.985 63 K HA -0.063 4.257 4.320 0.000 0.000 0.210 63 K C 1.960 178.352 176.600 -0.347 0.000 1.047 63 K CA 1.277 57.396 56.287 -0.279 0.000 0.932 63 K CB -0.518 31.746 32.500 -0.394 0.000 0.716 63 K HN 0.042 nan 8.250 nan 0.000 0.439 64 L N 1.093 121.952 121.223 -0.608 0.000 2.103 64 L HA -0.286 4.054 4.340 0.000 0.000 0.215 64 L C 2.192 178.734 176.870 -0.548 0.000 1.080 64 L CA 1.393 55.829 54.840 -0.674 0.000 0.764 64 L CB -0.545 41.055 42.059 -0.765 0.000 0.890 64 L HN 0.291 nan 8.230 nan 0.000 0.435 65 E N -0.268 119.741 120.200 -0.317 0.000 2.106 65 E HA -0.166 4.184 4.350 0.000 0.000 0.192 65 E C 2.110 178.648 176.600 -0.104 0.000 0.984 65 E CA 1.185 57.497 56.400 -0.147 0.000 0.806 65 E CB -0.190 29.476 29.700 -0.057 0.000 0.750 65 E HN 0.590 nan 8.360 nan 0.000 0.458 66 M N 0.249 119.812 119.600 -0.060 0.000 2.659 66 M HA -0.001 4.479 4.480 0.000 0.000 0.243 66 M C 0.014 176.148 176.300 -0.277 0.000 1.111 66 M CA 0.614 55.864 55.300 -0.084 0.000 1.070 66 M CB -0.066 32.516 32.600 -0.030 0.000 1.525 66 M HN -0.005 nan 8.290 nan 0.000 0.517 67 H N -1.848 117.065 119.070 -0.262 0.000 2.949 67 H HA 0.297 4.853 4.556 0.000 0.000 0.310 67 H C -0.275 174.804 175.328 -0.415 0.000 1.405 67 H CA -0.669 55.190 56.048 -0.314 0.000 1.253 67 H CB 0.548 30.114 29.762 -0.326 0.000 1.932 67 H HN -0.165 nan 8.280 nan 0.000 0.602 68 Q N 0.402 119.898 119.800 -0.506 0.000 2.265 68 Q HA 0.251 4.591 4.340 0.000 0.000 0.217 68 Q C 0.530 176.271 176.000 -0.432 0.000 0.916 68 Q CA 0.622 56.166 55.803 -0.431 0.000 0.948 68 Q CB -0.035 28.464 28.738 -0.398 0.000 1.020 68 Q HN 0.942 nan 8.270 nan 0.000 0.462 69 G N 0.359 108.747 108.800 -0.687 0.000 2.147 69 G HA2 -0.256 3.704 3.960 0.000 0.000 0.244 69 G HA3 -0.256 3.704 3.960 0.000 0.000 0.244 69 G C -0.552 174.195 174.900 -0.255 0.000 1.005 69 G CA -0.357 44.189 45.100 -0.923 0.000 0.713 69 G HN 0.438 nan 8.290 nan 0.000 0.515 70 H N 0.473 119.452 119.070 -0.153 0.000 2.944 70 H HA 0.238 4.794 4.556 0.000 0.000 0.278 70 H C 1.607 176.880 175.328 -0.091 0.000 1.083 70 H CA -0.646 55.362 56.048 -0.067 0.000 1.479 70 H CB 0.988 30.737 29.762 -0.022 0.000 1.486 70 H HN 0.089 nan 8.280 nan 0.000 0.493 71 L N 3.483 124.765 121.223 0.099 0.000 1.978 71 L HA -0.235 4.105 4.340 0.000 0.000 0.218 71 L C 2.152 179.090 176.870 0.113 0.000 1.075 71 L CA 1.567 56.481 54.840 0.124 0.000 0.767 71 L CB -0.475 41.664 42.059 0.135 0.000 0.890 71 L HN 0.526 nan 8.230 nan 0.000 0.434 72 L N 0.091 121.360 121.223 0.077 0.000 1.955 72 L HA -0.281 4.059 4.340 0.000 0.000 0.213 72 L C 2.664 179.554 176.870 0.034 0.000 1.072 72 L CA 2.189 57.061 54.840 0.053 0.000 0.755 72 L CB -1.016 41.061 42.059 0.030 0.000 0.888 72 L HN 0.312 nan 8.230 nan 0.000 0.432 73 K N -0.046 120.370 120.400 0.027 0.000 2.059 73 K HA -0.175 4.145 4.320 0.000 0.000 0.212 73 K C 2.124 178.628 176.600 -0.160 0.000 1.050 73 K CA 2.156 58.432 56.287 -0.019 0.000 0.927 73 K CB -0.453 32.083 32.500 0.060 0.000 0.714 73 K HN 0.303 nan 8.250 nan 0.000 0.447 74 S N 0.021 115.580 115.700 -0.235 0.000 2.359 74 S HA -0.158 4.312 4.470 0.000 0.000 0.224 74 S C 1.998 176.566 174.600 -0.053 0.000 1.035 74 S CA 1.253 59.238 58.200 -0.359 0.000 1.018 74 S CB -0.652 62.262 63.200 -0.477 0.000 0.876 74 S HN 0.553 nan 8.310 nan 0.000 0.448 75 A N 1.150 124.065 122.820 0.158 0.000 1.883 75 A HA -0.099 4.221 4.320 0.000 0.000 0.217 75 A C 2.347 179.996 177.584 0.110 0.000 1.186 75 A CA 1.817 53.985 52.037 0.218 0.000 0.624 75 A CB -1.018 18.070 19.000 0.147 0.000 0.822 75 A HN 0.358 nan 8.150 nan 0.000 0.444 76 V N 0.185 120.130 119.914 0.051 0.000 2.407 76 V HA -0.201 3.919 4.120 0.000 0.000 0.248 76 V C 2.523 178.639 176.094 0.037 0.000 1.055 76 V CA 2.066 64.391 62.300 0.042 0.000 1.049 76 V CB -0.705 31.133 31.823 0.026 0.000 0.662 76 V HN 0.515 nan 8.190 nan 0.000 0.455 77 E N -0.168 120.025 120.200 -0.012 0.000 2.107 77 E HA -0.146 4.204 4.350 0.000 0.000 0.191 77 E C 2.112 178.716 176.600 0.007 0.000 0.982 77 E CA 0.861 57.251 56.400 -0.017 0.000 0.809 77 E CB -0.372 29.277 29.700 -0.085 0.000 0.756 77 E HN 0.459 nan 8.360 nan 0.000 0.459 78 L N 1.199 122.444 121.223 0.037 0.000 2.017 78 L HA -0.068 4.272 4.340 0.000 0.000 0.208 78 L C 2.170 179.149 176.870 0.182 0.000 1.073 78 L CA 2.152 57.043 54.840 0.086 0.000 0.745 78 L CB -0.881 41.306 42.059 0.214 0.000 0.894 78 L HN 0.027 nan 8.230 nan 0.000 0.432 79 A N -0.602 122.376 122.820 0.262 0.000 2.019 79 A HA -0.222 4.098 4.320 0.000 0.000 0.219 79 A C 2.264 180.017 177.584 0.282 0.000 1.164 79 A CA 1.674 53.934 52.037 0.373 0.000 0.644 79 A CB -0.601 18.521 19.000 0.204 0.000 0.805 79 A HN 0.466 nan 8.150 nan 0.000 0.449 80 K N 0.826 121.307 120.400 0.135 0.000 2.209 80 K HA -0.137 4.183 4.320 0.000 0.000 0.204 80 K C 0.631 177.251 176.600 0.034 0.000 1.048 80 K CA 1.746 58.080 56.287 0.078 0.000 0.940 80 K CB -0.449 32.075 32.500 0.039 0.000 0.729 80 K HN 0.349 nan 8.250 nan 0.000 0.451 81 D N -0.807 119.561 120.400 -0.054 0.000 2.378 81 D HA -0.122 4.518 4.640 0.000 0.000 0.222 81 D C 0.847 176.978 176.300 -0.281 0.000 0.980 81 D CA 0.635 54.499 54.000 -0.227 0.000 0.907 81 D CB -0.039 40.509 40.800 -0.420 0.000 0.899 81 D HN 0.367 nan 8.370 nan 0.000 0.527 82 W N 0.238 121.541 121.300 0.006 0.000 2.993 82 W HA 0.182 4.842 4.660 0.000 0.000 0.290 82 W C 0.622 177.143 176.519 0.003 0.000 1.203 82 W CA -0.272 57.075 57.345 0.005 0.000 1.582 82 W CB 0.238 29.700 29.460 0.004 0.000 1.033 82 W HN -0.097 nan 8.180 nan 0.000 0.594 83 R N 1.113 121.726 120.500 0.188 0.000 3.782 83 R HA 0.121 4.461 4.340 0.000 0.000 0.291 83 R C 0.416 176.755 176.300 0.065 0.000 1.539 83 R CA 0.301 56.470 56.100 0.116 0.000 1.345 83 R CB -0.089 30.269 30.300 0.097 0.000 1.408 83 R HN -0.124 nan 8.270 nan 0.000 0.654 84 T N -4.287 110.299 114.554 0.053 0.000 2.669 84 T HA 0.124 4.474 4.350 0.000 0.000 0.283 84 T C 0.695 175.410 174.700 0.025 0.000 1.019 84 T CA -0.729 61.386 62.100 0.025 0.000 1.039 84 T CB 1.360 70.228 68.868 0.000 0.000 1.374 84 T HN 0.041 nan 8.240 nan 0.000 0.523 85 D N 0.262 120.670 120.400 0.013 0.000 2.103 85 D HA -0.085 4.555 4.640 0.000 0.000 0.199 85 D C 1.143 177.450 176.300 0.011 0.000 0.978 85 D CA 0.627 54.635 54.000 0.013 0.000 0.829 85 D CB -0.584 40.220 40.800 0.007 0.000 0.981 85 D HN 0.497 nan 8.370 nan 0.000 0.464 86 R N 1.709 122.208 120.500 -0.003 0.000 2.540 86 R HA 0.220 4.560 4.340 0.000 0.000 0.317 86 R C -0.340 175.956 176.300 -0.007 0.000 1.233 86 R CA -0.090 56.003 56.100 -0.012 0.000 1.003 86 R CB -1.196 29.085 30.300 -0.031 0.000 1.034 86 R HN 0.124 nan 8.270 nan 0.000 0.483 87 A N 6.937 129.767 122.820 0.018 0.000 3.152 87 A HA 0.039 4.359 4.320 0.000 0.000 0.280 87 A C 0.416 178.027 177.584 0.045 0.000 2.009 87 A CA -0.269 51.799 52.037 0.050 0.000 1.494 87 A CB -0.720 18.314 19.000 0.056 0.000 0.941 87 A HN 0.770 nan 8.150 nan 0.000 0.601 88 L N 3.743 124.958 121.223 -0.013 0.000 2.660 88 L HA -0.008 4.332 4.340 0.000 0.000 0.272 88 L C 1.251 178.172 176.870 0.084 0.000 1.194 88 L CA 0.490 55.271 54.840 -0.098 0.000 0.945 88 L CB -0.466 41.340 42.059 -0.423 0.000 1.212 88 L HN 0.878 nan 8.230 nan 0.000 0.490 89 R N 4.938 125.495 120.500 0.095 0.000 2.538 89 R HA -0.060 4.280 4.340 0.000 0.000 0.273 89 R C -0.272 176.238 176.300 0.350 0.000 0.967 89 R CA 0.184 56.384 56.100 0.166 0.000 1.101 89 R CB 0.040 30.401 30.300 0.102 0.000 0.908 89 R HN 0.661 nan 8.270 nan 0.000 0.411 90 K N 3.052 123.624 120.400 0.287 0.000 2.144 90 K HA 0.302 4.622 4.320 0.000 0.000 0.270 90 K C -0.600 176.094 176.600 0.157 0.000 1.005 90 K CA -0.932 55.508 56.287 0.254 0.000 0.932 90 K CB 0.939 33.463 32.500 0.040 0.000 1.021 90 K HN 0.276 nan 8.250 nan 0.000 0.462 91 L N 2.584 123.876 121.223 0.115 0.000 2.307 91 L HA 0.236 4.576 4.340 0.000 0.000 0.284 91 L C -0.374 176.491 176.870 -0.009 0.000 1.023 91 L CA -0.580 54.309 54.840 0.082 0.000 0.810 91 L CB 1.171 43.319 42.059 0.148 0.000 1.231 91 L HN 0.761 nan 8.230 nan 0.000 0.423 92 E N 2.665 122.866 120.200 0.001 0.000 2.110 92 E HA 0.549 4.899 4.350 0.000 0.000 0.300 92 E C -0.096 176.495 176.600 -0.015 0.000 1.278 92 E CA -0.006 56.381 56.400 -0.023 0.000 1.365 92 E CB 0.415 30.105 29.700 -0.016 0.000 1.283 92 E HN 0.628 nan 8.360 nan 0.000 0.490 93 A N 0.994 123.799 122.820 -0.025 0.000 2.599 93 A HA 0.827 5.147 4.320 0.000 0.000 0.290 93 A C -1.086 176.481 177.584 -0.028 0.000 1.101 93 A CA -0.794 51.241 52.037 -0.003 0.000 0.674 93 A CB 1.393 20.412 19.000 0.032 0.000 1.277 93 A HN 0.275 nan 8.150 nan 0.000 0.419 94 M N 0.525 120.124 119.600 -0.002 0.000 2.531 94 M HA 0.550 5.030 4.480 0.000 0.000 0.286 94 M C -1.691 174.616 176.300 0.012 0.000 1.232 94 M CA -0.284 54.999 55.300 -0.028 0.000 0.877 94 M CB 2.294 34.862 32.600 -0.052 0.000 1.726 94 M HN 0.591 nan 8.290 nan 0.000 0.463 95 L N 2.727 123.930 121.223 -0.034 0.000 2.370 95 L HA 0.668 5.008 4.340 0.000 0.000 0.266 95 L C -1.145 175.663 176.870 -0.103 0.000 1.002 95 L CA -0.789 54.030 54.840 -0.036 0.000 0.818 95 L CB 2.579 44.579 42.059 -0.099 0.000 1.325 95 L HN 0.631 nan 8.230 nan 0.000 0.418 96 I N 3.271 123.788 120.570 -0.089 0.000 2.389 96 I HA 0.429 4.599 4.170 0.000 0.000 0.288 96 I C -0.682 175.369 176.117 -0.110 0.000 0.999 96 I CA -0.796 60.443 61.300 -0.103 0.000 1.129 96 I CB 2.009 39.956 38.000 -0.087 0.000 1.288 96 I HN 0.266 nan 8.210 nan 0.000 0.444 97 V N 3.344 123.175 119.914 -0.138 0.000 2.656 97 V HA 1.023 5.143 4.120 0.000 0.000 0.307 97 V C -0.391 175.683 176.094 -0.033 0.000 1.051 97 V CA -0.454 61.780 62.300 -0.111 0.000 0.893 97 V CB 1.455 33.114 31.823 -0.272 0.000 0.999 97 V HN 0.804 nan 8.190 nan 0.000 0.426 98 A N 3.075 125.906 122.820 0.018 0.000 2.602 98 A HA 1.009 5.329 4.320 0.000 0.000 0.290 98 A C -1.382 176.239 177.584 0.061 0.000 1.114 98 A CA 0.046 52.102 52.037 0.031 0.000 0.683 98 A CB 2.133 21.138 19.000 0.008 0.000 1.281 98 A HN 1.444 nan 8.150 nan 0.000 0.416 99 D N -1.196 119.238 120.400 0.057 0.000 2.970 99 D HA 0.283 4.923 4.640 0.000 0.000 0.344 99 D C 0.004 176.335 176.300 0.051 0.000 1.365 99 D CA -0.363 53.678 54.000 0.068 0.000 0.910 99 D CB -0.237 40.620 40.800 0.095 0.000 1.445 99 D HN 0.177 nan 8.370 nan 0.000 0.532 100 E N -0.614 119.618 120.200 0.053 0.000 2.396 100 E HA -0.067 4.283 4.350 0.000 0.000 0.200 100 E C 1.077 177.695 176.600 0.031 0.000 1.023 100 E CA 1.268 57.691 56.400 0.039 0.000 0.857 100 E CB 0.045 29.769 29.700 0.040 0.000 0.775 100 E HN 0.265 nan 8.360 nan 0.000 0.525 101 K N -0.602 119.818 120.400 0.033 0.000 2.266 101 K HA 0.205 4.525 4.320 0.000 0.000 0.209 101 K C 0.672 177.282 176.600 0.017 0.000 1.065 101 K CA 0.417 56.717 56.287 0.021 0.000 0.946 101 K CB 0.602 33.112 32.500 0.018 0.000 1.069 101 K HN -0.048 nan 8.250 nan 0.000 0.472 102 E N 0.422 120.636 120.200 0.024 0.000 2.423 102 E HA 0.442 4.792 4.350 0.000 0.000 0.269 102 E C -1.120 175.489 176.600 0.016 0.000 0.948 102 E CA -0.562 55.847 56.400 0.016 0.000 0.802 102 E CB 2.448 32.157 29.700 0.015 0.000 1.339 102 E HN -0.136 nan 8.360 nan 0.000 0.445 103 S N 0.665 116.366 115.700 0.002 0.000 2.571 103 S HA 0.660 5.130 4.470 0.000 0.000 0.284 103 S C -1.103 173.483 174.600 -0.023 0.000 1.128 103 S CA -0.616 57.577 58.200 -0.011 0.000 0.970 103 S CB 1.097 64.286 63.200 -0.017 0.000 1.039 103 S HN 0.222 nan 8.310 nan 0.000 0.485 104 L N 2.508 123.706 121.223 -0.040 0.000 2.409 104 L HA 0.681 5.021 4.340 0.000 0.000 0.255 104 L C -0.799 176.018 176.870 -0.089 0.000 1.027 104 L CA -0.676 54.131 54.840 -0.056 0.000 0.834 104 L CB 1.850 43.880 42.059 -0.048 0.000 1.426 104 L HN 0.806 nan 8.230 nan 0.000 0.411 105 I N 1.192 121.709 120.570 -0.088 0.000 2.465 105 I HA 0.676 4.846 4.170 0.000 0.000 0.291 105 I C -1.427 174.623 176.117 -0.111 0.000 1.014 105 I CA -0.382 60.856 61.300 -0.103 0.000 1.093 105 I CB 1.512 39.461 38.000 -0.085 0.000 1.267 105 I HN 0.464 nan 8.210 nan 0.000 0.431 106 I N 6.120 126.606 120.570 -0.139 0.000 2.509 106 I HA 0.448 4.618 4.170 0.000 0.000 0.293 106 I C 0.123 176.158 176.117 -0.136 0.000 1.020 106 I CA -0.548 60.673 61.300 -0.132 0.000 1.088 106 I CB 2.395 40.299 38.000 -0.160 0.000 1.267 106 I HN 0.668 nan 8.210 nan 0.000 0.430 107 T N 0.522 114.971 114.554 -0.176 0.000 2.940 107 T HA 0.412 4.762 4.350 0.000 0.000 0.288 107 T C 0.951 175.401 174.700 -0.416 0.000 1.033 107 T CA -0.607 61.355 62.100 -0.230 0.000 1.033 107 T CB 1.795 70.531 68.868 -0.219 0.000 1.079 107 T HN 0.745 nan 8.240 nan 0.000 0.496 108 G N 0.457 109.033 108.800 -0.372 0.000 2.882 108 G HA2 0.117 4.077 3.960 0.000 0.000 0.206 108 G HA3 0.117 4.077 3.960 0.000 0.000 0.206 108 G C 1.084 175.417 174.900 -0.945 0.000 1.155 108 G CA 0.533 45.323 45.100 -0.516 0.000 0.800 108 G HN 0.965 nan 8.290 nan 0.000 0.524 109 I N -4.388 115.641 120.570 -0.902 0.000 4.070 109 I HA 0.480 4.650 4.170 0.000 0.000 0.328 109 I C 1.149 176.660 176.117 -1.011 0.000 1.298 109 I CA 0.373 61.173 61.300 -0.833 0.000 1.173 109 I CB 0.544 38.313 38.000 -0.385 0.000 1.051 109 I HN 0.087 nan 8.210 nan 0.000 0.409 110 G N 2.825 111.000 108.800 -1.041 0.000 2.237 110 G HA2 -0.139 3.821 3.960 0.000 0.000 0.153 110 G HA3 -0.139 3.821 3.960 0.000 0.000 0.153 110 G C -0.950 173.901 174.900 -0.081 0.000 1.039 110 G CA -0.000 44.880 45.100 -0.366 0.000 0.719 110 G HN 0.695 nan 8.290 nan 0.000 0.491 111 D N -1.048 119.273 120.400 -0.132 0.000 2.756 111 D HA 0.636 5.276 4.640 0.000 0.000 0.226 111 D C -0.059 176.210 176.300 -0.053 0.000 1.186 111 D CA -0.467 53.499 54.000 -0.058 0.000 0.845 111 D CB 1.672 42.430 40.800 -0.070 0.000 1.610 111 D HN 0.988 nan 8.370 nan 0.000 0.465 112 V N -1.201 118.699 119.914 -0.022 0.000 2.513 112 V HA 0.895 5.015 4.120 0.000 0.000 0.299 112 V C 0.023 176.099 176.094 -0.030 0.000 1.035 112 V CA -0.937 61.348 62.300 -0.026 0.000 0.889 112 V CB 1.149 32.973 31.823 0.001 0.000 0.988 112 V HN 0.799 nan 8.190 nan 0.000 0.440 113 V N 1.606 121.496 119.914 -0.040 0.000 2.789 113 V HA 0.688 4.808 4.120 0.000 0.000 0.311 113 V C -0.564 175.510 176.094 -0.035 0.000 1.073 113 V CA -0.614 61.664 62.300 -0.036 0.000 0.921 113 V CB 1.529 33.325 31.823 -0.044 0.000 1.009 113 V HN 1.012 nan 8.190 nan 0.000 0.426 114 Q N 2.894 122.679 119.800 -0.026 0.000 2.215 114 Q HA 0.526 4.866 4.340 0.000 0.000 0.256 114 Q C -2.020 173.964 176.000 -0.025 0.000 0.972 114 Q CA -1.614 54.175 55.803 -0.023 0.000 0.889 114 Q CB 1.723 30.452 28.738 -0.015 0.000 1.281 114 Q HN 0.669 nan 8.270 nan 0.000 0.456 115 P HA -0.166 nan 4.420 nan 0.000 0.237 115 P C -0.068 177.219 177.300 -0.021 0.000 1.312 115 P CA 0.696 63.781 63.100 -0.025 0.000 0.731 115 P CB 0.383 32.070 31.700 -0.022 0.000 0.990 116 E N -2.919 117.270 120.200 -0.018 0.000 2.586 116 E HA -0.004 4.346 4.350 0.000 0.000 0.225 116 E C 0.919 177.512 176.600 -0.012 0.000 1.064 116 E CA 0.604 56.995 56.400 -0.015 0.000 1.695 116 E CB 0.758 30.448 29.700 -0.017 0.000 2.917 116 E HN 0.623 nan 8.360 nan 0.000 1.096 117 E N 0.179 120.371 120.200 -0.012 0.000 0.000 117 E HA -0.101 4.249 4.350 0.000 0.000 0.000 117 E C -0.040 176.554 176.600 -0.009 0.000 0.000 117 E CA 0.804 57.199 56.400 -0.009 0.000 0.000 117 E CB -0.693 29.003 29.700 -0.008 0.000 0.000 117 E HN 0.038 nan 8.360 nan 0.000 0.000 118 D N 2.141 122.534 120.400 -0.010 0.000 2.352 118 D HA -0.027 4.613 4.640 0.000 0.000 0.232 118 D C -0.228 176.065 176.300 -0.013 0.000 1.055 118 D CA 0.307 54.301 54.000 -0.010 0.000 0.891 118 D CB 0.053 40.846 40.800 -0.011 0.000 0.897 118 D HN 0.097 nan 8.370 nan 0.000 0.529 119 Q N -0.254 119.538 119.800 -0.014 0.000 2.448 119 Q HA -0.179 4.161 4.340 0.000 0.000 0.356 119 Q C -0.644 175.343 176.000 -0.022 0.000 1.430 119 Q CA 0.806 56.599 55.803 -0.016 0.000 1.011 119 Q CB -1.807 26.924 28.738 -0.011 0.000 1.203 119 Q HN 0.616 nan 8.270 nan 0.000 0.351 120 I N 1.105 121.659 120.570 -0.027 0.000 2.533 120 I HA 0.502 4.672 4.170 0.000 0.000 0.290 120 I C 0.092 176.184 176.117 -0.042 0.000 1.056 120 I CA -0.696 60.583 61.300 -0.035 0.000 1.057 120 I CB 1.735 39.716 38.000 -0.032 0.000 1.240 120 I HN 0.106 nan 8.210 nan 0.000 0.423 121 L N 5.131 126.323 121.223 -0.051 0.000 2.354 121 L HA 0.970 5.310 4.340 0.000 0.000 0.264 121 L C -0.581 176.247 176.870 -0.070 0.000 1.008 121 L CA -0.746 54.059 54.840 -0.059 0.000 0.819 121 L CB 2.301 44.324 42.059 -0.060 0.000 1.339 121 L HN 0.731 nan 8.230 nan 0.000 0.420 122 A N 2.877 125.652 122.820 -0.075 0.000 2.532 122 A HA 0.775 5.095 4.320 0.000 0.000 0.296 122 A C -1.262 176.269 177.584 -0.088 0.000 1.058 122 A CA -0.410 51.575 52.037 -0.085 0.000 0.729 122 A CB 1.412 20.361 19.000 -0.085 0.000 1.285 122 A HN 0.692 nan 8.150 nan 0.000 0.396 123 I N -0.734 119.782 120.570 -0.090 0.000 3.174 123 I HA 0.998 5.168 4.170 0.000 0.000 0.313 123 I C 0.316 176.385 176.117 -0.079 0.000 1.155 123 I CA -0.497 60.752 61.300 -0.084 0.000 0.977 123 I CB 2.210 40.166 38.000 -0.072 0.000 1.248 123 I HN 2.149 nan 8.210 nan 0.000 0.453 124 G N 2.058 110.816 108.800 -0.070 0.000 2.541 124 G HA2 -0.111 3.849 3.960 0.000 0.000 0.686 124 G HA3 -0.111 3.849 3.960 0.000 0.000 0.686 124 G C 0.246 175.107 174.900 -0.065 0.000 1.286 124 G CA -0.025 45.044 45.100 -0.052 0.000 0.894 124 G HN 1.460 nan 8.290 nan 0.000 0.575 125 S N -1.073 114.612 115.700 -0.024 0.000 2.368 125 S HA 0.093 4.563 4.470 0.000 0.000 0.225 125 S C 2.361 176.911 174.600 -0.084 0.000 1.030 125 S CA 2.112 60.308 58.200 -0.007 0.000 0.999 125 S CB -0.344 62.930 63.200 0.124 0.000 0.844 125 S HN 2.193 nan 8.310 nan 0.000 0.459 126 G N 0.463 109.247 108.800 -0.026 0.000 2.985 126 G HA2 0.403 4.363 3.960 0.000 0.000 0.209 126 G HA3 0.403 4.363 3.960 0.000 0.000 0.209 126 G C 1.152 175.947 174.900 -0.175 0.000 1.165 126 G CA 0.244 45.323 45.100 -0.035 0.000 0.776 126 G HN 0.616 nan 8.290 nan 0.000 0.541 127 G N 1.978 110.665 108.800 -0.189 0.000 2.672 127 G HA2 -0.345 3.615 3.960 0.000 0.000 0.218 127 G HA3 -0.345 3.615 3.960 0.000 0.000 0.218 127 G C 1.639 176.425 174.900 -0.191 0.000 1.238 127 G CA 1.015 46.015 45.100 -0.166 0.000 0.791 127 G HN 0.424 nan 8.290 nan 0.000 0.606 128 N N 0.012 118.536 118.700 -0.292 0.000 2.430 128 N HA -0.083 4.657 4.740 0.000 0.000 0.186 128 N C 1.831 177.281 175.510 -0.101 0.000 1.032 128 N CA 0.939 53.858 53.050 -0.218 0.000 0.893 128 N CB -0.289 38.055 38.487 -0.239 0.000 0.957 128 N HN 0.658 nan 8.380 nan 0.000 0.442 129 Y N 0.576 120.865 120.300 -0.018 0.000 2.243 129 Y HA 0.024 4.574 4.550 0.000 0.000 0.293 129 Y C 2.517 178.400 175.900 -0.028 0.000 1.124 129 Y CA 0.479 58.569 58.100 -0.017 0.000 1.159 129 Y CB -0.042 38.412 38.460 -0.010 0.000 1.008 129 Y HN 0.028 nan 8.280 nan 0.000 0.527 130 A N 0.092 122.967 122.820 0.092 0.000 1.968 130 A HA -0.139 4.181 4.320 0.000 0.000 0.217 130 A C 2.062 179.641 177.584 -0.008 0.000 1.169 130 A CA 1.031 53.076 52.037 0.013 0.000 0.638 130 A CB -0.824 18.148 19.000 -0.047 0.000 0.812 130 A HN 0.446 nan 8.150 nan 0.000 0.446 131 L N 0.131 121.343 121.223 -0.018 0.000 2.012 131 L HA -0.147 4.193 4.340 0.000 0.000 0.210 131 L C 2.510 179.377 176.870 -0.006 0.000 1.073 131 L CA 2.670 57.494 54.840 -0.026 0.000 0.748 131 L CB -0.564 41.469 42.059 -0.042 0.000 0.891 131 L HN 0.296 nan 8.230 nan 0.000 0.431 132 S N -0.129 115.583 115.700 0.019 0.000 2.345 132 S HA -0.114 4.356 4.470 0.000 0.000 0.220 132 S C 2.110 176.721 174.600 0.018 0.000 1.031 132 S CA 1.060 59.275 58.200 0.025 0.000 0.996 132 S CB -0.769 62.462 63.200 0.052 0.000 0.882 132 S HN 0.657 nan 8.310 nan 0.000 0.445 133 A N 1.567 124.401 122.820 0.024 0.000 1.940 133 A HA 0.024 4.344 4.320 0.000 0.000 0.219 133 A C 2.293 179.878 177.584 0.001 0.000 1.176 133 A CA 1.837 53.882 52.037 0.013 0.000 0.631 133 A CB -0.975 18.034 19.000 0.015 0.000 0.814 133 A HN 0.525 nan 8.150 nan 0.000 0.446 134 A N -0.487 122.329 122.820 -0.007 0.000 1.874 134 A HA -0.058 4.262 4.320 0.000 0.000 0.214 134 A C 2.226 179.803 177.584 -0.010 0.000 1.189 134 A CA 1.164 53.192 52.037 -0.016 0.000 0.615 134 A CB -0.437 18.545 19.000 -0.029 0.000 0.830 134 A HN 0.507 nan 8.150 nan 0.000 0.443 135 R N -0.303 120.192 120.500 -0.009 0.000 2.096 135 R HA -0.171 4.169 4.340 0.000 0.000 0.240 135 R C 2.495 178.793 176.300 -0.003 0.000 1.139 135 R CA 1.369 57.465 56.100 -0.007 0.000 0.952 135 R CB -0.576 29.721 30.300 -0.005 0.000 0.854 135 R HN 0.518 nan 8.270 nan 0.000 0.436 136 A N 1.219 124.040 122.820 0.001 0.000 1.865 136 A HA -0.182 4.138 4.320 0.000 0.000 0.217 136 A C 2.094 179.679 177.584 0.002 0.000 1.191 136 A CA 1.292 53.330 52.037 0.002 0.000 0.623 136 A CB -0.556 18.447 19.000 0.005 0.000 0.826 136 A HN 0.133 nan 8.150 nan 0.000 0.444 137 L N -0.581 120.643 121.223 0.002 0.000 2.127 137 L HA -0.117 4.223 4.340 0.000 0.000 0.211 137 L C 2.487 179.359 176.870 0.002 0.000 1.089 137 L CA 1.342 56.184 54.840 0.003 0.000 0.757 137 L CB -0.532 41.528 42.059 0.002 0.000 0.899 137 L HN 0.212 nan 8.230 nan 0.000 0.434 138 V N -0.979 118.934 119.914 -0.001 0.000 2.591 138 V HA -0.158 3.962 4.120 0.000 0.000 0.249 138 V C 1.746 177.840 176.094 -0.000 0.000 1.053 138 V CA 1.159 63.458 62.300 -0.001 0.000 1.068 138 V CB -0.305 31.515 31.823 -0.005 0.000 0.689 138 V HN 0.491 nan 8.190 nan 0.000 0.462 139 E N 0.200 120.400 120.200 -0.000 0.000 2.437 139 E HA 0.120 4.470 4.350 0.000 0.000 0.189 139 E C 0.272 176.873 176.600 0.001 0.000 1.054 139 E CA -0.005 56.396 56.400 0.000 0.000 0.874 139 E CB 0.141 29.840 29.700 -0.001 0.000 1.011 139 E HN 0.538 nan 8.360 nan 0.000 0.474 140 N N -0.075 118.627 118.700 0.002 0.000 2.073 140 N HA 0.045 4.785 4.740 0.000 0.000 0.227 140 N C -0.586 174.926 175.510 0.004 0.000 1.367 140 N CA 0.152 53.204 53.050 0.003 0.000 0.775 140 N CB 1.720 40.208 38.487 0.003 0.000 1.234 140 N HN -0.089 nan 8.380 nan 0.000 0.512 141 T N -0.457 114.100 114.554 0.005 0.000 2.812 141 T HA 0.312 4.662 4.350 0.000 0.000 0.294 141 T C -0.576 174.128 174.700 0.007 0.000 1.159 141 T CA -0.120 61.984 62.100 0.007 0.000 1.008 141 T CB 1.878 70.751 68.868 0.008 0.000 1.289 141 T HN -0.204 nan 8.240 nan 0.000 0.514 142 E N 1.122 121.327 120.200 0.009 0.000 2.603 142 E HA 0.279 4.629 4.350 0.000 0.000 0.211 142 E C 0.023 176.631 176.600 0.012 0.000 0.995 142 E CA -0.117 56.288 56.400 0.009 0.000 0.990 142 E CB 0.205 29.910 29.700 0.008 0.000 1.036 142 E HN 0.499 nan 8.360 nan 0.000 0.475 143 L N 1.532 122.764 121.223 0.015 0.000 2.485 143 L HA 0.015 4.355 4.340 0.000 0.000 0.275 143 L C 1.157 178.043 176.870 0.026 0.000 1.207 143 L CA 0.106 54.959 54.840 0.022 0.000 0.855 143 L CB 0.300 42.374 42.059 0.024 0.000 1.114 143 L HN -0.040 nan 8.230 nan 0.000 0.485 144 S N 1.931 117.652 115.700 0.036 0.000 2.572 144 S HA 0.135 4.605 4.470 0.000 0.000 0.267 144 S C 1.229 175.863 174.600 0.056 0.000 1.361 144 S CA 0.089 58.317 58.200 0.047 0.000 1.009 144 S CB 1.160 64.395 63.200 0.059 0.000 0.888 144 S HN 0.693 nan 8.310 nan 0.000 0.553 145 A N 2.541 125.394 122.820 0.055 0.000 2.015 145 A HA -0.089 4.231 4.320 0.000 0.000 0.219 145 A C 2.126 179.738 177.584 0.048 0.000 1.163 145 A CA 1.598 53.656 52.037 0.036 0.000 0.646 145 A CB -1.046 17.970 19.000 0.026 0.000 0.806 145 A HN 1.020 nan 8.150 nan 0.000 0.448 146 H N 0.191 119.259 119.070 -0.002 0.000 2.428 146 H HA -0.015 4.541 4.556 0.000 0.000 0.296 146 H C 1.714 177.044 175.328 0.003 0.000 1.062 146 H CA 1.716 57.765 56.048 0.000 0.000 1.350 146 H CB 0.073 29.839 29.762 0.008 0.000 1.403 146 H HN 0.672 nan 8.280 nan 0.000 0.533 147 E N 0.154 120.482 120.200 0.213 0.000 2.072 147 E HA -0.068 4.282 4.350 0.000 0.000 0.190 147 E C 2.540 179.177 176.600 0.062 0.000 0.982 147 E CA 0.848 57.339 56.400 0.151 0.000 0.803 147 E CB 0.215 29.973 29.700 0.097 0.000 0.755 147 E HN 0.441 nan 8.360 nan 0.000 0.453 148 I N 1.022 121.610 120.570 0.029 0.000 2.208 148 I HA -0.265 3.905 4.170 0.000 0.000 0.245 148 I C 2.412 178.503 176.117 -0.043 0.000 1.097 148 I CA 0.849 62.147 61.300 -0.004 0.000 1.363 148 I CB -0.320 37.675 38.000 -0.008 0.000 1.051 148 I HN -0.008 nan 8.210 nan 0.000 0.413 149 V N 0.705 120.571 119.914 -0.081 0.000 2.255 149 V HA -0.283 3.837 4.120 0.000 0.000 0.247 149 V C 2.650 178.631 176.094 -0.188 0.000 1.051 149 V CA 2.085 64.294 62.300 -0.151 0.000 1.018 149 V CB -0.650 31.050 31.823 -0.205 0.000 0.641 149 V HN 0.471 nan 8.190 nan 0.000 0.445 150 E N 0.649 120.768 120.200 -0.134 0.000 2.077 150 E HA -0.233 4.117 4.350 0.000 0.000 0.193 150 E C 2.246 178.850 176.600 0.007 0.000 0.989 150 E CA 1.619 57.988 56.400 -0.051 0.000 0.800 150 E CB -0.136 29.627 29.700 0.105 0.000 0.746 150 E HN 0.595 nan 8.360 nan 0.000 0.452 151 K N -0.048 120.364 120.400 0.020 0.000 2.057 151 K HA -0.029 4.291 4.320 0.000 0.000 0.206 151 K C 2.419 179.022 176.600 0.005 0.000 1.050 151 K CA 1.406 57.716 56.287 0.038 0.000 0.935 151 K CB -0.064 32.457 32.500 0.034 0.000 0.715 151 K HN -0.027 nan 8.250 nan 0.000 0.439 152 S N 1.377 117.050 115.700 -0.045 0.000 2.387 152 S HA -0.016 4.454 4.470 0.000 0.000 0.226 152 S C 1.924 176.467 174.600 -0.095 0.000 1.026 152 S CA 0.783 58.951 58.200 -0.053 0.000 0.972 152 S CB -0.141 63.021 63.200 -0.062 0.000 0.814 152 S HN 0.175 nan 8.310 nan 0.000 0.477 153 L N 1.134 122.211 121.223 -0.242 0.000 2.017 153 L HA -0.129 4.211 4.340 0.000 0.000 0.208 153 L C 2.765 179.527 176.870 -0.181 0.000 1.073 153 L CA 1.409 55.984 54.840 -0.441 0.000 0.745 153 L CB -0.472 40.886 42.059 -1.168 0.000 0.894 153 L HN 0.279 nan 8.230 nan 0.000 0.432 154 R N 0.696 121.230 120.500 0.057 0.000 2.094 154 R HA -0.205 4.135 4.340 0.000 0.000 0.239 154 R C 2.311 178.711 176.300 0.167 0.000 1.137 154 R CA 1.728 58.053 56.100 0.376 0.000 0.943 154 R CB -0.296 30.196 30.300 0.319 0.000 0.850 154 R HN 0.264 nan 8.270 nan 0.000 0.433 155 I N 0.757 121.376 120.570 0.082 0.000 2.091 155 I HA -0.326 3.844 4.170 0.000 0.000 0.239 155 I C 2.628 178.774 176.117 0.048 0.000 1.061 155 I CA 1.542 62.870 61.300 0.047 0.000 1.317 155 I CB -0.646 37.371 38.000 0.028 0.000 1.031 155 I HN 0.385 nan 8.210 nan 0.000 0.401 156 A N 0.990 123.851 122.820 0.069 0.000 1.927 156 A HA -0.247 4.073 4.320 0.000 0.000 0.220 156 A C 2.394 180.049 177.584 0.120 0.000 1.185 156 A CA 2.305 54.422 52.037 0.133 0.000 0.639 156 A CB -1.616 17.456 19.000 0.119 0.000 0.820 156 A HN 0.542 nan 8.150 nan 0.000 0.451 157 G N -0.817 108.057 108.800 0.122 0.000 2.448 157 G HA2 -0.186 3.774 3.960 0.000 0.000 0.219 157 G HA3 -0.186 3.774 3.960 0.000 0.000 0.219 157 G C 0.899 175.839 174.900 0.067 0.000 1.127 157 G CA 1.141 46.322 45.100 0.135 0.000 0.766 157 G HN 0.497 nan 8.290 nan 0.000 0.552 158 D N -0.254 120.169 120.400 0.038 0.000 2.349 158 D HA 0.135 4.775 4.640 0.000 0.000 0.224 158 D C 2.051 178.314 176.300 -0.062 0.000 1.029 158 D CA 0.187 54.182 54.000 -0.008 0.000 0.879 158 D CB 0.417 41.213 40.800 -0.006 0.000 0.906 158 D HN 0.426 nan 8.370 nan 0.000 0.528 159 I N -0.837 119.679 120.570 -0.089 0.000 3.812 159 I HA 0.056 4.226 4.170 0.000 0.000 0.292 159 I C 0.878 176.907 176.117 -0.147 0.000 1.206 159 I CA 0.003 61.177 61.300 -0.210 0.000 1.370 159 I CB 0.722 38.429 38.000 -0.488 0.000 1.328 159 I HN -0.050 nan 8.210 nan 0.000 0.453 160 C N 2.876 122.176 119.300 -0.000 0.000 2.435 160 C HA 0.289 4.749 4.460 0.000 0.000 0.375 160 C C 2.121 177.090 174.990 -0.035 0.000 1.281 160 C CA -0.609 58.463 59.018 0.091 0.000 1.963 160 C CB 0.564 28.471 27.740 0.278 0.000 2.490 160 C HN 0.376 nan 8.230 nan 0.000 0.557 161 V N 3.129 122.914 119.914 -0.215 0.000 2.970 161 V HA 0.092 4.212 4.120 0.000 0.000 0.260 161 V C 1.063 176.908 176.094 -0.416 0.000 1.100 161 V CA 1.383 63.452 62.300 -0.386 0.000 1.122 161 V CB -1.044 30.422 31.823 -0.595 0.000 0.721 161 V HN 0.807 nan 8.190 nan 0.000 0.483 162 F N 0.991 120.977 119.950 0.061 0.000 2.641 162 F HA 0.432 4.959 4.527 0.000 0.000 0.302 162 F C 0.796 176.633 175.800 0.062 0.000 1.098 162 F CA -0.229 57.803 58.000 0.055 0.000 1.318 162 F CB -0.182 38.848 39.000 0.049 0.000 1.035 162 F HN 0.042 nan 8.300 nan 0.000 0.551 163 T N 1.122 115.781 114.554 0.174 0.000 2.847 163 T HA 0.279 4.629 4.350 0.000 0.000 0.291 163 T C -0.060 174.720 174.700 0.133 0.000 0.998 163 T CA -0.889 61.305 62.100 0.157 0.000 0.967 163 T CB 1.335 70.296 68.868 0.154 0.000 0.954 163 T HN 0.298 nan 8.240 nan 0.000 0.441 164 N N 0.619 119.406 118.700 0.144 0.000 2.681 164 N HA 0.382 5.122 4.740 0.000 0.000 0.311 164 N C 0.877 176.481 175.510 0.157 0.000 1.303 164 N CA -0.773 52.341 53.050 0.108 0.000 0.926 164 N CB 0.833 39.358 38.487 0.064 0.000 1.136 164 N HN 0.411 nan 8.380 nan 0.000 0.592 165 T N -4.029 110.511 114.554 -0.022 0.000 3.092 165 T HA 0.151 4.501 4.350 0.000 0.000 0.258 165 T C 0.222 174.501 174.700 -0.702 0.000 1.031 165 T CA -0.406 61.478 62.100 -0.360 0.000 0.925 165 T CB -0.586 68.096 68.868 -0.312 0.000 1.036 165 T HN 0.404 nan 8.240 nan 0.000 0.544 166 N N 1.980 120.531 118.700 -0.248 0.000 2.868 166 N HA 0.263 5.003 4.740 0.000 0.000 0.252 166 N C -0.826 174.711 175.510 0.046 0.000 1.130 166 N CA -0.496 52.457 53.050 -0.163 0.000 1.026 166 N CB -0.273 38.188 38.487 -0.044 0.000 1.335 166 N HN 0.453 nan 8.380 nan 0.000 0.516 167 F N 0.247 120.193 119.950 -0.007 0.000 2.403 167 F HA 0.240 4.767 4.527 -0.000 0.000 0.320 167 F C 1.141 176.926 175.800 -0.024 0.000 1.176 167 F CA -0.511 57.476 58.000 -0.022 0.000 1.206 167 F CB 1.002 39.986 39.000 -0.026 0.000 1.235 167 F HN 0.021 nan 8.300 nan 0.000 0.565 168 T N 2.835 117.493 114.554 0.173 0.000 3.089 168 T HA 0.402 4.752 4.350 0.000 0.000 0.340 168 T C -0.556 174.151 174.700 0.011 0.000 1.008 168 T CA -0.413 61.727 62.100 0.066 0.000 1.096 168 T CB 0.353 69.230 68.868 0.015 0.000 1.024 168 T HN 0.280 nan 8.240 nan 0.000 0.477 169 I N 2.962 123.541 120.570 0.016 0.000 2.339 169 I HA 0.444 4.614 4.170 0.000 0.000 0.290 169 I C -0.001 176.104 176.117 -0.021 0.000 0.994 169 I CA -0.842 60.422 61.300 -0.060 0.000 1.191 169 I CB 1.359 39.260 38.000 -0.165 0.000 1.343 169 I HN 0.325 nan 8.210 nan 0.000 0.458 170 E N 6.617 126.796 120.200 -0.035 0.000 2.199 170 E HA 0.422 4.772 4.350 0.000 0.000 0.269 170 E C -0.931 175.674 176.600 0.009 0.000 0.899 170 E CA -0.564 55.842 56.400 0.010 0.000 0.772 170 E CB 2.549 32.259 29.700 0.016 0.000 1.155 170 E HN 0.668 nan 8.360 nan 0.000 0.408 171 E N 1.948 122.179 120.200 0.051 0.000 2.343 171 E HA 0.531 4.881 4.350 0.000 0.000 0.270 171 E C -0.797 175.837 176.600 0.057 0.000 0.895 171 E CA -0.851 55.584 56.400 0.058 0.000 0.767 171 E CB 1.605 31.375 29.700 0.117 0.000 1.248 171 E HN 0.212 nan 8.360 nan 0.000 0.440 172 L N 3.491 124.744 121.223 0.049 0.000 2.283 172 L HA 0.266 4.606 4.340 0.000 0.000 0.281 172 L C -1.829 175.067 176.870 0.043 0.000 1.033 172 L CA -1.897 52.971 54.840 0.047 0.000 0.848 172 L CB 1.159 43.246 42.059 0.046 0.000 1.226 172 L HN 0.525 nan 8.230 nan 0.000 0.429 173 P HA -0.158 nan 4.420 nan 0.000 0.213 173 P C 0.261 177.578 177.300 0.029 0.000 1.176 173 P CA 1.448 64.568 63.100 0.033 0.000 0.919 173 P CB 0.186 31.903 31.700 0.028 0.000 0.791 174 N N 0.000 118.717 118.700 0.029 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