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 3eoo_1_K DATA FIRST_RESID 7 DATA SEQUENCE ISAGAKFRAA VAAEQPLQVV GAITAYAAKM AEAVGFKAVY LSGGGVAANS DATA SEQUENCE LGIPDLGIST MDDVLVDANR ITNATNLPLL VDIDTGWGGA FNIARTIRSF DATA SEQUENCE IKAGVGAVHL EDQVGQKRCG HRPGKECVPA GEMVDRIKAA VDARTDETFV DATA SEQUENCE IMARTDAAAA EGIDAAIERA IAYVEAGADM IFPEAMKTLD DYRRFKEAVK DATA SEQUENCE VPILANLTEF GSTPLFTLDE LKGANVDIAL YCCGAYRAMN KAALNFYETV DATA SEQUENCE RRDGTQKAAV PTMQTRAQLY DYLGYYAYEE KLDQLF 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 7 I HA 0.000 nan 4.170 nan 0.000 0.288 7 I C 0.000 176.152 176.117 0.059 0.000 1.063 7 I CA 0.000 61.327 61.300 0.045 0.000 1.566 7 I CB 0.000 38.026 38.000 0.042 0.000 1.214 8 S N 1.435 117.176 115.700 0.068 0.000 2.563 8 S HA 0.541 5.010 4.470 -0.002 0.000 0.284 8 S C 1.192 175.855 174.600 0.104 0.000 1.331 8 S CA 0.036 58.289 58.200 0.089 0.000 1.047 8 S CB 1.158 64.417 63.200 0.099 0.000 0.859 8 S HN 1.596 nan 8.310 nan 0.000 0.514 9 A N 3.673 126.566 122.820 0.122 0.000 1.930 9 A HA 0.172 4.491 4.320 -0.002 0.000 0.217 9 A C 2.222 179.886 177.584 0.133 0.000 1.175 9 A CA 1.447 53.560 52.037 0.127 0.000 0.627 9 A CB -1.712 17.368 19.000 0.133 0.000 0.815 9 A HN 1.168 nan 8.150 nan 0.000 0.443 10 G N -0.205 108.675 108.800 0.133 0.000 2.446 10 G HA2 -0.059 3.900 3.960 -0.002 0.000 0.217 10 G HA3 -0.059 3.900 3.960 -0.002 0.000 0.217 10 G C 1.788 176.774 174.900 0.145 0.000 1.168 10 G CA 1.649 46.810 45.100 0.102 0.000 0.771 10 G HN 0.804 nan 8.290 nan 0.000 0.551 11 A N 0.972 123.867 122.820 0.124 0.000 1.892 11 A HA -0.108 4.211 4.320 -0.002 0.000 0.218 11 A C 2.305 179.951 177.584 0.103 0.000 1.188 11 A CA 2.177 54.275 52.037 0.103 0.000 0.631 11 A CB -0.487 18.562 19.000 0.082 0.000 0.822 11 A HN 0.393 nan 8.150 nan 0.000 0.447 12 K N -1.822 118.645 120.400 0.111 0.000 2.074 12 K HA -0.193 4.126 4.320 -0.002 0.000 0.209 12 K C 1.818 178.486 176.600 0.112 0.000 1.048 12 K CA 1.793 58.140 56.287 0.100 0.000 0.926 12 K CB -0.370 32.196 32.500 0.109 0.000 0.713 12 K HN 0.537 nan 8.250 nan 0.000 0.444 13 F N 1.803 121.758 119.950 0.009 0.000 2.128 13 F HA -0.114 4.412 4.527 -0.002 0.000 0.295 13 F C 2.310 178.106 175.800 -0.007 0.000 1.100 13 F CA 1.266 59.264 58.000 -0.004 0.000 1.260 13 F CB 0.034 39.015 39.000 -0.031 0.000 1.009 13 F HN -0.142 nan 8.300 nan 0.000 0.476 14 R N 0.102 120.694 120.500 0.155 0.000 2.091 14 R HA -0.159 4.180 4.340 -0.002 0.000 0.238 14 R C 2.422 178.705 176.300 -0.029 0.000 1.136 14 R CA 1.290 57.427 56.100 0.061 0.000 0.959 14 R CB -0.892 29.466 30.300 0.097 0.000 0.856 14 R HN 0.388 nan 8.270 nan 0.000 0.437 15 A N 1.235 124.047 122.820 -0.013 0.000 1.902 15 A HA -0.110 4.209 4.320 -0.002 0.000 0.217 15 A C 2.375 179.916 177.584 -0.071 0.000 1.181 15 A CA 1.661 53.682 52.037 -0.027 0.000 0.623 15 A CB -0.639 18.360 19.000 -0.001 0.000 0.818 15 A HN 0.402 nan 8.150 nan 0.000 0.443 16 A N -0.489 122.260 122.820 -0.118 0.000 1.972 16 A HA 0.016 4.335 4.320 -0.002 0.000 0.219 16 A C 2.170 179.628 177.584 -0.209 0.000 1.169 16 A CA 1.799 53.739 52.037 -0.162 0.000 0.635 16 A CB -0.808 18.068 19.000 -0.207 0.000 0.810 16 A HN 0.450 nan 8.150 nan 0.000 0.446 17 V N -0.421 119.328 119.914 -0.276 0.000 2.453 17 V HA -0.157 3.962 4.120 -0.002 0.000 0.247 17 V C 2.913 178.933 176.094 -0.124 0.000 1.048 17 V CA 1.678 63.841 62.300 -0.228 0.000 1.049 17 V CB -1.233 30.448 31.823 -0.237 0.000 0.672 17 V HN 0.567 nan 8.190 nan 0.000 0.457 18 A N -0.046 122.719 122.820 -0.091 0.000 2.014 18 A HA 0.141 4.460 4.320 -0.002 0.000 0.218 18 A C 2.226 179.778 177.584 -0.053 0.000 1.163 18 A CA 1.610 53.613 52.037 -0.056 0.000 0.652 18 A CB -0.405 18.575 19.000 -0.035 0.000 0.808 18 A HN 0.563 nan 8.150 nan 0.000 0.449 19 A N -1.265 121.518 122.820 -0.062 0.000 2.195 19 A HA 0.311 4.630 4.320 -0.002 0.000 0.210 19 A C 0.690 178.243 177.584 -0.051 0.000 1.165 19 A CA 0.692 52.699 52.037 -0.049 0.000 0.806 19 A CB 0.021 18.995 19.000 -0.043 0.000 0.847 19 A HN 0.499 nan 8.150 nan 0.000 0.482 20 E N 1.181 121.343 120.200 -0.063 0.000 2.317 20 E HA 0.271 4.620 4.350 -0.002 0.000 0.270 20 E C -1.431 175.131 176.600 -0.063 0.000 0.899 20 E CA -0.630 55.736 56.400 -0.057 0.000 0.814 20 E CB 0.631 30.300 29.700 -0.052 0.000 1.296 20 E HN 0.374 nan 8.360 nan 0.000 0.404 21 Q N 4.549 124.316 119.800 -0.054 0.000 2.304 21 Q HA 0.519 4.858 4.340 -0.002 0.000 0.270 21 Q C -2.724 173.244 176.000 -0.054 0.000 1.035 21 Q CA -2.264 53.503 55.803 -0.060 0.000 0.781 21 Q CB 2.047 30.749 28.738 -0.059 0.000 1.261 21 Q HN 0.312 nan 8.270 nan 0.000 0.444 22 P HA 0.146 nan 4.420 nan 0.000 0.272 22 P C -0.536 176.728 177.300 -0.059 0.000 1.230 22 P CA -0.653 62.399 63.100 -0.081 0.000 0.788 22 P CB 0.715 32.349 31.700 -0.110 0.000 0.949 23 L N 1.953 123.128 121.223 -0.080 0.000 2.313 23 L HA 0.182 4.521 4.340 -0.002 0.000 0.282 23 L C 0.226 177.093 176.870 -0.005 0.000 1.092 23 L CA 0.161 54.964 54.840 -0.061 0.000 0.831 23 L CB 0.027 42.002 42.059 -0.140 0.000 1.159 23 L HN 0.255 nan 8.230 nan 0.000 0.442 24 Q N 3.984 123.847 119.800 0.106 0.000 2.296 24 Q HA 0.423 4.763 4.340 -0.002 0.000 0.262 24 Q C -0.943 175.186 176.000 0.216 0.000 0.981 24 Q CA -0.163 55.796 55.803 0.260 0.000 0.905 24 Q CB 1.890 30.896 28.738 0.447 0.000 1.186 24 Q HN 0.617 nan 8.270 nan 0.000 0.399 25 V N 3.826 123.818 119.914 0.130 0.000 2.525 25 V HA 0.564 4.683 4.120 -0.002 0.000 0.299 25 V C -0.802 175.293 176.094 0.002 0.000 1.034 25 V CA -0.710 61.618 62.300 0.046 0.000 0.863 25 V CB 1.717 33.576 31.823 0.060 0.000 0.999 25 V HN 0.556 nan 8.190 nan 0.000 0.423 26 V N 4.046 123.864 119.914 -0.159 0.000 2.547 26 V HA 0.965 5.084 4.120 -0.002 0.000 0.299 26 V C 0.746 176.850 176.094 0.017 0.000 1.040 26 V CA 0.054 62.251 62.300 -0.171 0.000 0.913 26 V CB 1.242 32.700 31.823 -0.607 0.000 0.992 26 V HN 1.169 nan 8.190 nan 0.000 0.449 27 G N 2.293 111.180 108.800 0.145 0.000 2.442 27 G HA2 0.600 4.559 3.960 -0.002 0.000 0.249 27 G HA3 0.600 4.559 3.960 -0.002 0.000 0.249 27 G C -0.162 174.807 174.900 0.115 0.000 1.263 27 G CA 0.020 45.266 45.100 0.244 0.000 0.846 27 G HN 1.714 nan 8.290 nan 0.000 0.555 28 A N 1.879 124.750 122.820 0.085 0.000 2.359 28 A HA 0.555 4.874 4.320 -0.002 0.000 0.303 28 A C 0.766 178.373 177.584 0.038 0.000 1.066 28 A CA -0.702 51.367 52.037 0.053 0.000 0.730 28 A CB 1.049 20.063 19.000 0.023 0.000 1.211 28 A HN 1.133 nan 8.150 nan 0.000 0.439 29 I N 0.503 121.103 120.570 0.050 0.000 3.427 29 I HA 0.204 4.373 4.170 -0.002 0.000 0.288 29 I C 0.766 176.886 176.117 0.004 0.000 1.249 29 I CA 0.845 62.141 61.300 -0.006 0.000 1.421 29 I CB 0.029 37.998 38.000 -0.051 0.000 1.086 29 I HN 0.512 nan 8.210 nan 0.000 0.448 30 T N -3.101 111.477 114.554 0.039 0.000 2.901 30 T HA 0.741 5.090 4.350 -0.002 0.000 0.293 30 T C 0.932 175.674 174.700 0.069 0.000 1.084 30 T CA -0.289 61.845 62.100 0.056 0.000 1.008 30 T CB 1.970 70.891 68.868 0.087 0.000 1.170 30 T HN 0.027 nan 8.240 nan 0.000 0.509 31 A N 0.517 123.386 122.820 0.081 0.000 1.892 31 A HA -0.063 4.256 4.320 -0.002 0.000 0.218 31 A C 1.979 179.631 177.584 0.114 0.000 1.188 31 A CA 1.925 54.016 52.037 0.090 0.000 0.631 31 A CB -1.574 17.483 19.000 0.094 0.000 0.822 31 A HN 0.958 nan 8.150 nan 0.000 0.447 32 Y N 0.617 120.935 120.300 0.030 0.000 2.128 32 Y HA -0.138 4.411 4.550 -0.002 0.000 0.284 32 Y C 2.711 178.616 175.900 0.009 0.000 1.154 32 Y CA 1.253 59.372 58.100 0.031 0.000 1.149 32 Y CB -0.683 37.794 38.460 0.028 0.000 0.976 32 Y HN 0.327 nan 8.280 nan 0.000 0.505 33 A N 0.478 123.298 122.820 0.001 0.000 1.892 33 A HA -0.224 4.095 4.320 -0.002 0.000 0.218 33 A C 2.471 179.982 177.584 -0.121 0.000 1.188 33 A CA 2.378 54.366 52.037 -0.081 0.000 0.631 33 A CB -1.607 17.403 19.000 0.017 0.000 0.822 33 A HN 0.621 nan 8.150 nan 0.000 0.447 34 A N -0.640 122.149 122.820 -0.052 0.000 1.908 34 A HA -0.190 4.129 4.320 -0.002 0.000 0.218 34 A C 2.137 179.691 177.584 -0.050 0.000 1.181 34 A CA 1.927 53.947 52.037 -0.028 0.000 0.627 34 A CB -0.464 18.546 19.000 0.017 0.000 0.818 34 A HN 0.543 nan 8.150 nan 0.000 0.445 35 K N -1.128 119.217 120.400 -0.092 0.000 2.063 35 K HA -0.110 4.210 4.320 -0.002 0.000 0.208 35 K C 2.137 178.649 176.600 -0.147 0.000 1.048 35 K CA 1.747 57.982 56.287 -0.088 0.000 0.928 35 K CB -0.260 32.192 32.500 -0.080 0.000 0.713 35 K HN 0.541 nan 8.250 nan 0.000 0.442 36 M N -0.128 119.262 119.600 -0.350 0.000 2.099 36 M HA -0.155 4.324 4.480 -0.002 0.000 0.262 36 M C 2.392 178.603 176.300 -0.147 0.000 1.067 36 M CA 1.539 56.587 55.300 -0.419 0.000 1.124 36 M CB -0.359 31.875 32.600 -0.610 0.000 1.353 36 M HN 0.189 nan 8.290 nan 0.000 0.410 37 A N 0.143 122.922 122.820 -0.069 0.000 1.927 37 A HA -0.273 4.046 4.320 -0.002 0.000 0.220 37 A C 1.984 179.690 177.584 0.204 0.000 1.185 37 A CA 2.297 54.392 52.037 0.097 0.000 0.639 37 A CB -0.918 18.080 19.000 -0.004 0.000 0.820 37 A HN 0.605 nan 8.150 nan 0.000 0.451 38 E N -0.555 119.705 120.200 0.100 0.000 2.047 38 E HA -0.070 4.279 4.350 -0.002 0.000 0.191 38 E C 2.245 178.901 176.600 0.093 0.000 0.987 38 E CA 0.857 57.321 56.400 0.107 0.000 0.799 38 E CB -0.256 29.490 29.700 0.077 0.000 0.752 38 E HN 0.555 nan 8.360 nan 0.000 0.449 39 A N 0.566 123.441 122.820 0.093 0.000 1.917 39 A HA -0.167 4.152 4.320 -0.002 0.000 0.219 39 A C 2.324 179.965 177.584 0.095 0.000 1.182 39 A CA 1.525 53.641 52.037 0.133 0.000 0.633 39 A CB -0.633 18.533 19.000 0.277 0.000 0.819 39 A HN 0.236 nan 8.150 nan 0.000 0.448 40 V N -1.267 118.689 119.914 0.070 0.000 2.970 40 V HA 0.176 4.295 4.120 -0.002 0.000 0.260 40 V C 1.862 177.879 176.094 -0.128 0.000 1.100 40 V CA 1.454 63.754 62.300 0.000 0.000 1.122 40 V CB -0.585 31.258 31.823 0.034 0.000 0.721 40 V HN 1.167 nan 8.190 nan 0.000 0.483 41 G N -1.127 107.625 108.800 -0.080 0.000 2.192 41 G HA2 -0.201 3.758 3.960 -0.002 0.000 0.193 41 G HA3 -0.201 3.758 3.960 -0.002 0.000 0.193 41 G C -0.040 174.760 174.900 -0.166 0.000 0.999 41 G CA -0.436 44.584 45.100 -0.133 0.000 0.659 41 G HN 0.335 nan 8.290 nan 0.000 0.503 42 F N 1.020 120.963 119.950 -0.012 0.000 2.490 42 F HA 0.424 4.950 4.527 -0.002 0.000 0.336 42 F C 1.830 177.629 175.800 -0.002 0.000 1.178 42 F CA 0.483 58.477 58.000 -0.009 0.000 1.301 42 F CB 0.690 39.689 39.000 -0.002 0.000 1.175 42 F HN -0.121 nan 8.300 nan 0.000 0.593 43 K N 1.117 121.635 120.400 0.198 0.000 2.353 43 K HA 0.490 4.809 4.320 -0.002 0.000 0.195 43 K C -0.180 176.476 176.600 0.093 0.000 1.031 43 K CA 0.241 56.584 56.287 0.094 0.000 1.079 43 K CB 0.547 33.060 32.500 0.022 0.000 0.857 43 K HN 0.586 nan 8.250 nan 0.000 0.535 44 A N 0.946 123.846 122.820 0.134 0.000 2.604 44 A HA 0.556 4.875 4.320 -0.002 0.000 0.295 44 A C -0.903 176.765 177.584 0.138 0.000 1.067 44 A CA -0.784 51.341 52.037 0.146 0.000 0.683 44 A CB 1.386 20.459 19.000 0.121 0.000 1.281 44 A HN -0.059 nan 8.150 nan 0.000 0.407 45 V N -1.375 118.636 119.914 0.162 0.000 3.074 45 V HA 0.903 5.022 4.120 -0.002 0.000 0.314 45 V C -0.930 175.299 176.094 0.224 0.000 1.117 45 V CA -0.937 61.443 62.300 0.134 0.000 1.014 45 V CB 1.686 33.560 31.823 0.086 0.000 1.057 45 V HN 1.331 nan 8.190 nan 0.000 0.438 46 Y N 1.968 122.293 120.300 0.041 0.000 2.425 46 Y HA 0.800 5.349 4.550 -0.002 0.000 0.344 46 Y C -1.207 174.724 175.900 0.051 0.000 0.969 46 Y CA -1.742 56.390 58.100 0.054 0.000 1.052 46 Y CB 2.118 40.619 38.460 0.069 0.000 1.215 46 Y HN 0.820 nan 8.280 nan 0.000 0.451 47 L N 5.659 126.573 121.223 -0.513 0.000 2.295 47 L HA 0.494 4.833 4.340 -0.002 0.000 0.281 47 L C -0.467 175.878 176.870 -0.876 0.000 1.018 47 L CA -0.105 54.439 54.840 -0.493 0.000 0.841 47 L CB 0.886 42.811 42.059 -0.223 0.000 1.218 47 L HN 0.630 nan 8.230 nan 0.000 0.424 48 S N 2.841 118.112 115.700 -0.714 0.000 2.523 48 S HA 0.427 4.896 4.470 -0.002 0.000 0.275 48 S C 1.458 175.958 174.600 -0.166 0.000 1.281 48 S CA 0.121 58.060 58.200 -0.434 0.000 1.050 48 S CB 1.106 64.300 63.200 -0.009 0.000 0.937 48 S HN 0.908 nan 8.310 nan 0.000 0.492 49 G N 4.186 112.946 108.800 -0.065 0.000 2.459 49 G HA2 -0.123 3.836 3.960 -0.002 0.000 0.217 49 G HA3 -0.123 3.836 3.960 -0.002 0.000 0.217 49 G C 1.380 176.299 174.900 0.031 0.000 1.183 49 G CA 0.757 45.863 45.100 0.010 0.000 0.776 49 G HN 0.900 nan 8.290 nan 0.000 0.552 50 G N 0.558 109.394 108.800 0.059 0.000 2.443 50 G HA2 0.126 4.085 3.960 -0.002 0.000 0.219 50 G HA3 0.126 4.085 3.960 -0.002 0.000 0.219 50 G C 1.706 176.599 174.900 -0.012 0.000 1.131 50 G CA 1.303 46.440 45.100 0.061 0.000 0.775 50 G HN 0.610 nan 8.290 nan 0.000 0.547 51 G N 0.716 109.472 108.800 -0.073 0.000 2.421 51 G HA2 -0.171 3.788 3.960 -0.002 0.000 0.216 51 G HA3 -0.171 3.788 3.960 -0.002 0.000 0.216 51 G C 1.774 176.508 174.900 -0.277 0.000 1.171 51 G CA 1.250 46.144 45.100 -0.343 0.000 0.775 51 G HN 0.295 nan 8.290 nan 0.000 0.543 52 V N 1.625 121.456 119.914 -0.138 0.000 2.287 52 V HA -0.157 3.962 4.120 -0.002 0.000 0.248 52 V C 3.326 179.383 176.094 -0.062 0.000 1.053 52 V CA 2.163 64.414 62.300 -0.082 0.000 1.027 52 V CB -0.984 30.827 31.823 -0.021 0.000 0.646 52 V HN 0.489 nan 8.190 nan 0.000 0.447 53 A N -0.087 122.713 122.820 -0.034 0.000 1.873 53 A HA -0.071 4.248 4.320 -0.002 0.000 0.215 53 A C 2.422 179.991 177.584 -0.026 0.000 1.186 53 A CA 2.146 54.178 52.037 -0.009 0.000 0.616 53 A CB -0.872 18.142 19.000 0.024 0.000 0.823 53 A HN 0.561 nan 8.150 nan 0.000 0.442 54 A N 0.075 122.865 122.820 -0.050 0.000 1.873 54 A HA -0.162 4.157 4.320 -0.002 0.000 0.215 54 A C 2.019 179.570 177.584 -0.055 0.000 1.186 54 A CA 1.668 53.682 52.037 -0.037 0.000 0.616 54 A CB -0.544 18.440 19.000 -0.026 0.000 0.823 54 A HN 0.618 nan 8.150 nan 0.000 0.442 55 N N -0.501 118.122 118.700 -0.128 0.000 2.258 55 N HA -0.032 4.707 4.740 -0.002 0.000 0.183 55 N C 1.944 177.421 175.510 -0.054 0.000 1.029 55 N CA 1.401 54.390 53.050 -0.102 0.000 0.857 55 N CB -0.235 38.141 38.487 -0.186 0.000 1.008 55 N HN 0.370 nan 8.380 nan 0.000 0.433 56 S N 1.020 116.682 115.700 -0.063 0.000 2.406 56 S HA 0.160 4.629 4.470 -0.002 0.000 0.228 56 S C 1.998 176.585 174.600 -0.022 0.000 1.020 56 S CA 0.613 58.792 58.200 -0.036 0.000 0.965 56 S CB 0.144 63.321 63.200 -0.038 0.000 0.798 56 S HN 0.208 nan 8.310 nan 0.000 0.488 57 L N -0.439 120.772 121.223 -0.021 0.000 2.642 57 L HA 0.325 4.664 4.340 -0.002 0.000 0.233 57 L C 1.426 178.295 176.870 -0.003 0.000 1.077 57 L CA 0.352 55.186 54.840 -0.011 0.000 0.879 57 L CB -0.098 41.956 42.059 -0.008 0.000 1.151 57 L HN 0.433 nan 8.230 nan 0.000 0.495 58 G N 2.290 111.089 108.800 -0.001 0.000 2.182 58 G HA2 -0.264 3.695 3.960 -0.002 0.000 0.248 58 G HA3 -0.264 3.695 3.960 -0.002 0.000 0.248 58 G C 0.031 174.939 174.900 0.012 0.000 1.042 58 G CA 0.567 45.673 45.100 0.010 0.000 0.775 58 G HN 0.468 nan 8.290 nan 0.000 0.501 59 I N -3.332 117.245 120.570 0.011 0.000 2.769 59 I HA 0.782 4.951 4.170 -0.002 0.000 0.298 59 I C -2.326 173.804 176.117 0.022 0.000 1.128 59 I CA -3.226 58.084 61.300 0.016 0.000 1.031 59 I CB 2.323 40.332 38.000 0.015 0.000 1.235 59 I HN -0.100 nan 8.210 nan 0.000 0.423 60 P HA -0.009 nan 4.420 nan 0.000 0.269 60 P C -0.725 176.595 177.300 0.034 0.000 1.217 60 P CA 0.121 63.239 63.100 0.030 0.000 0.783 60 P CB 0.491 32.205 31.700 0.024 0.000 0.898 61 D N 1.325 121.750 120.400 0.041 0.000 2.688 61 D HA 0.121 4.760 4.640 -0.002 0.000 0.228 61 D C -0.132 176.189 176.300 0.035 0.000 1.116 61 D CA 0.074 54.101 54.000 0.045 0.000 1.023 61 D CB -1.030 39.804 40.800 0.057 0.000 1.100 61 D HN -0.007 nan 8.370 nan 0.000 0.487 62 L N 0.941 122.183 121.223 0.033 0.000 3.141 62 L HA 0.360 4.699 4.340 -0.002 0.000 0.267 62 L C 1.528 178.417 176.870 0.031 0.000 1.281 62 L CA -0.218 54.633 54.840 0.019 0.000 1.037 62 L CB 0.110 42.175 42.059 0.010 0.000 1.407 62 L HN 0.446 nan 8.230 nan 0.000 0.566 63 G N -0.025 108.805 108.800 0.050 0.000 2.225 63 G HA2 -0.328 3.632 3.960 -0.002 0.000 0.267 63 G HA3 -0.328 3.632 3.960 -0.002 0.000 0.267 63 G C 1.078 176.045 174.900 0.112 0.000 1.024 63 G CA 0.982 46.130 45.100 0.081 0.000 0.784 63 G HN 0.472 nan 8.290 nan 0.000 0.507 64 I N 0.280 120.906 120.570 0.094 0.000 2.628 64 I HA 0.087 4.256 4.170 -0.002 0.000 0.255 64 I C 1.977 178.152 176.117 0.097 0.000 1.119 64 I CA 0.709 62.058 61.300 0.082 0.000 1.448 64 I CB -0.281 37.748 38.000 0.049 0.000 1.133 64 I HN 0.344 nan 8.210 nan 0.000 0.438 65 S N 1.956 117.723 115.700 0.112 0.000 2.810 65 S HA -0.055 4.414 4.470 -0.002 0.000 0.329 65 S C 0.360 175.047 174.600 0.145 0.000 1.231 65 S CA 0.178 58.449 58.200 0.118 0.000 1.042 65 S CB -0.208 63.087 63.200 0.159 0.000 0.756 65 S HN 0.451 nan 8.310 nan 0.000 0.504 66 T N 3.673 118.180 114.554 -0.080 0.000 2.952 66 T HA 0.357 4.706 4.350 -0.002 0.000 0.286 66 T C 1.445 175.603 174.700 -0.905 0.000 1.024 66 T CA -0.841 61.017 62.100 -0.403 0.000 1.029 66 T CB 1.094 69.796 68.868 -0.276 0.000 1.094 66 T HN 0.720 nan 8.240 nan 0.000 0.515 67 M N 0.503 119.116 119.600 -1.645 0.000 2.143 67 M HA -0.193 4.286 4.480 -0.002 0.000 0.258 67 M C 1.189 177.089 176.300 -0.667 0.000 1.071 67 M CA 2.094 56.452 55.300 -1.571 0.000 1.088 67 M CB -0.672 31.400 32.600 -0.880 0.000 1.360 67 M HN 0.715 nan 8.290 nan 0.000 0.404 68 D N 0.222 120.348 120.400 -0.458 0.000 2.149 68 D HA -0.135 4.504 4.640 -0.002 0.000 0.201 68 D C 1.453 177.627 176.300 -0.210 0.000 0.972 68 D CA 1.223 55.052 54.000 -0.285 0.000 0.835 68 D CB -0.256 40.417 40.800 -0.212 0.000 0.966 68 D HN 0.443 nan 8.370 nan 0.000 0.476 69 D N 0.495 120.776 120.400 -0.198 0.000 2.097 69 D HA -0.115 4.524 4.640 -0.002 0.000 0.195 69 D C 2.338 178.600 176.300 -0.064 0.000 0.989 69 D CA 0.574 54.509 54.000 -0.109 0.000 0.827 69 D CB -0.355 40.398 40.800 -0.078 0.000 0.966 69 D HN 0.099 nan 8.370 nan 0.000 0.456 70 V N 1.120 121.007 119.914 -0.044 0.000 2.427 70 V HA -0.172 3.947 4.120 -0.002 0.000 0.248 70 V C 2.684 178.868 176.094 0.149 0.000 1.051 70 V CA 0.890 63.260 62.300 0.116 0.000 1.048 70 V CB -0.469 31.526 31.823 0.288 0.000 0.666 70 V HN 0.188 nan 8.190 nan 0.000 0.456 71 L N 0.258 121.459 121.223 -0.036 0.000 2.012 71 L HA -0.200 4.139 4.340 -0.002 0.000 0.210 71 L C 2.722 179.526 176.870 -0.111 0.000 1.073 71 L CA 2.068 56.772 54.840 -0.227 0.000 0.748 71 L CB -0.567 41.233 42.059 -0.433 0.000 0.891 71 L HN 0.430 nan 8.230 nan 0.000 0.431 72 V N -0.658 119.202 119.914 -0.089 0.000 2.287 72 V HA -0.310 3.809 4.120 -0.002 0.000 0.248 72 V C 1.974 178.057 176.094 -0.020 0.000 1.053 72 V CA 2.494 64.759 62.300 -0.057 0.000 1.027 72 V CB -0.438 31.351 31.823 -0.055 0.000 0.646 72 V HN 0.434 nan 8.190 nan 0.000 0.447 73 D N 0.866 121.265 120.400 -0.001 0.000 2.117 73 D HA -0.034 4.605 4.640 -0.002 0.000 0.198 73 D C 2.349 178.673 176.300 0.041 0.000 0.982 73 D CA 1.870 55.880 54.000 0.015 0.000 0.828 73 D CB -0.625 40.179 40.800 0.007 0.000 0.967 73 D HN 0.620 nan 8.370 nan 0.000 0.464 74 A N 0.953 123.822 122.820 0.082 0.000 1.908 74 A HA -0.236 4.083 4.320 -0.002 0.000 0.218 74 A C 2.061 179.691 177.584 0.078 0.000 1.181 74 A CA 1.494 53.607 52.037 0.128 0.000 0.627 74 A CB -0.637 18.541 19.000 0.297 0.000 0.818 74 A HN 0.179 nan 8.150 nan 0.000 0.445 75 N N -0.630 118.088 118.700 0.029 0.000 2.142 75 N HA -0.129 4.610 4.740 -0.002 0.000 0.186 75 N C 2.011 177.536 175.510 0.024 0.000 1.023 75 N CA 1.251 54.307 53.050 0.011 0.000 0.852 75 N CB -0.164 38.306 38.487 -0.028 0.000 0.998 75 N HN 0.501 nan 8.380 nan 0.000 0.424 76 R N 0.457 120.971 120.500 0.023 0.000 2.081 76 R HA -0.022 4.317 4.340 -0.002 0.000 0.235 76 R C 2.352 178.680 176.300 0.046 0.000 1.131 76 R CA 1.089 57.208 56.100 0.032 0.000 0.960 76 R CB -0.173 30.144 30.300 0.028 0.000 0.856 76 R HN 0.277 nan 8.270 nan 0.000 0.436 77 I N 0.048 120.648 120.570 0.049 0.000 2.202 77 I HA -0.235 3.934 4.170 -0.002 0.000 0.242 77 I C 2.430 178.584 176.117 0.062 0.000 1.091 77 I CA 1.655 62.989 61.300 0.055 0.000 1.368 77 I CB -0.641 37.390 38.000 0.051 0.000 1.058 77 I HN 0.314 nan 8.210 nan 0.000 0.410 78 T N -1.746 112.848 114.554 0.066 0.000 2.962 78 T HA -0.073 4.276 4.350 -0.002 0.000 0.270 78 T C 1.614 176.350 174.700 0.060 0.000 1.088 78 T CA 1.022 63.164 62.100 0.070 0.000 1.127 78 T CB -0.453 68.464 68.868 0.080 0.000 0.883 78 T HN 0.181 nan 8.240 nan 0.000 0.493 79 N N 1.960 120.692 118.700 0.053 0.000 2.244 79 N HA 0.148 4.887 4.740 -0.002 0.000 0.183 79 N C 1.884 177.430 175.510 0.059 0.000 1.016 79 N CA 1.337 54.417 53.050 0.050 0.000 0.866 79 N CB -0.429 38.085 38.487 0.046 0.000 0.980 79 N HN 0.665 nan 8.380 nan 0.000 0.430 80 A N -1.548 121.311 122.820 0.066 0.000 2.140 80 A HA 0.185 4.504 4.320 -0.002 0.000 0.209 80 A C 1.078 178.705 177.584 0.073 0.000 1.181 80 A CA 0.402 52.486 52.037 0.078 0.000 0.824 80 A CB 0.275 19.328 19.000 0.088 0.000 0.879 80 A HN 0.195 nan 8.150 nan 0.000 0.480 81 T N -0.277 114.317 114.554 0.065 0.000 2.906 81 T HA 0.380 4.729 4.350 -0.002 0.000 0.295 81 T C -0.111 174.627 174.700 0.064 0.000 1.075 81 T CA -0.365 61.773 62.100 0.063 0.000 1.005 81 T CB 0.862 69.767 68.868 0.061 0.000 1.136 81 T HN 0.385 nan 8.240 nan 0.000 0.498 82 N N 2.859 121.597 118.700 0.063 0.000 2.204 82 N HA 0.150 4.889 4.740 -0.002 0.000 0.219 82 N C 0.092 175.646 175.510 0.074 0.000 1.151 82 N CA -0.287 52.800 53.050 0.063 0.000 0.867 82 N CB 0.501 39.019 38.487 0.051 0.000 1.043 82 N HN 0.386 nan 8.380 nan 0.000 0.516 83 L N 2.405 123.677 121.223 0.082 0.000 2.426 83 L HA 0.259 4.598 4.340 -0.002 0.000 0.271 83 L C -1.838 175.104 176.870 0.120 0.000 1.169 83 L CA -1.532 53.368 54.840 0.099 0.000 0.836 83 L CB 0.132 42.254 42.059 0.105 0.000 1.112 83 L HN -0.105 nan 8.230 nan 0.000 0.465 84 P HA 0.093 nan 4.420 nan 0.000 0.271 84 P C -0.938 176.487 177.300 0.208 0.000 1.216 84 P CA -0.390 62.827 63.100 0.196 0.000 0.776 84 P CB 1.318 33.202 31.700 0.306 0.000 0.881 85 L N 4.386 125.688 121.223 0.132 0.000 2.329 85 L HA 0.533 4.872 4.340 -0.002 0.000 0.279 85 L C -0.998 175.876 176.870 0.005 0.000 1.014 85 L CA -1.002 53.899 54.840 0.102 0.000 0.814 85 L CB 1.301 43.410 42.059 0.084 0.000 1.257 85 L HN 0.232 nan 8.230 nan 0.000 0.424 86 L N 5.967 127.219 121.223 0.048 0.000 2.295 86 L HA 0.776 5.115 4.340 -0.002 0.000 0.285 86 L C -1.263 175.617 176.870 0.016 0.000 1.035 86 L CA -0.146 54.673 54.840 -0.035 0.000 0.806 86 L CB 1.729 43.837 42.059 0.082 0.000 1.214 86 L HN 0.432 nan 8.230 nan 0.000 0.426 87 V N 3.804 123.626 119.914 -0.152 0.000 2.540 87 V HA 0.326 4.445 4.120 -0.002 0.000 0.302 87 V C -0.668 175.138 176.094 -0.480 0.000 1.035 87 V CA -0.753 61.370 62.300 -0.295 0.000 0.873 87 V CB 1.663 33.272 31.823 -0.357 0.000 0.992 87 V HN 0.762 nan 8.190 nan 0.000 0.428 88 D N 4.336 124.410 120.400 -0.544 0.000 2.346 88 D HA 0.137 4.776 4.640 -0.002 0.000 0.260 88 D C 0.675 176.698 176.300 -0.462 0.000 1.252 88 D CA 0.010 53.579 54.000 -0.718 0.000 0.895 88 D CB 0.856 41.496 40.800 -0.267 0.000 1.097 88 D HN 0.640 nan 8.370 nan 0.000 0.489 89 I N 0.164 120.420 120.570 -0.524 0.000 3.877 89 I HA 0.210 4.379 4.170 -0.002 0.000 0.332 89 I C 0.629 176.255 176.117 -0.818 0.000 1.525 89 I CA -0.653 60.309 61.300 -0.563 0.000 1.146 89 I CB 0.079 37.814 38.000 -0.441 0.000 1.137 89 I HN 0.173 nan 8.210 nan 0.000 0.424 90 D N 2.526 122.613 120.400 -0.522 0.000 3.574 90 D HA -0.314 4.325 4.640 -0.002 0.000 0.153 90 D C 1.140 177.189 176.300 -0.420 0.000 0.965 90 D CA 3.395 57.124 54.000 -0.451 0.000 1.047 90 D CB -0.553 39.905 40.800 -0.570 0.000 0.492 90 D HN 0.565 nan 8.370 nan 0.000 0.492 91 T N -1.811 112.462 114.554 -0.469 0.000 3.086 91 T HA 0.464 4.813 4.350 -0.002 0.000 0.250 91 T C 1.308 175.822 174.700 -0.310 0.000 1.074 91 T CA 1.123 63.037 62.100 -0.310 0.000 0.988 91 T CB 0.835 69.577 68.868 -0.210 0.000 0.988 91 T HN 1.027 nan 8.240 nan 0.000 0.530 92 G N 0.898 109.393 108.800 -0.510 0.000 2.179 92 G HA2 -0.205 3.754 3.960 -0.002 0.000 0.220 92 G HA3 -0.205 3.754 3.960 -0.002 0.000 0.220 92 G C 0.220 175.154 174.900 0.056 0.000 0.990 92 G CA -0.294 44.668 45.100 -0.231 0.000 0.646 92 G HN 0.457 nan 8.290 nan 0.000 0.517 93 W N -0.706 120.613 121.300 0.032 0.000 5.158 93 W HA 0.043 4.703 4.660 -0.001 0.000 0.393 93 W C 1.077 177.620 176.519 0.040 0.000 1.508 93 W CA 1.404 58.772 57.345 0.039 0.000 0.901 93 W CB -2.011 27.482 29.460 0.054 0.000 2.676 93 W HN 2.060 nan 8.180 nan 0.000 1.392 94 G N -0.986 107.900 108.800 0.144 0.000 2.316 94 G HA2 0.382 4.341 3.960 -0.002 0.000 0.349 94 G HA3 0.382 4.341 3.960 -0.002 0.000 0.349 94 G C 0.250 175.188 174.900 0.063 0.000 1.274 94 G CA -0.175 44.992 45.100 0.112 0.000 1.018 94 G HN 0.733 nan 8.290 nan 0.000 0.486 95 G N -0.888 107.948 108.800 0.060 0.000 2.529 95 G HA2 0.586 4.545 3.960 -0.002 0.000 0.277 95 G HA3 0.586 4.545 3.960 -0.002 0.000 0.277 95 G C 1.629 176.513 174.900 -0.026 0.000 1.383 95 G CA 1.295 46.396 45.100 0.001 0.000 1.050 95 G HN 1.957 nan 8.290 nan 0.000 0.526 96 A N -1.313 121.416 122.820 -0.152 0.000 1.972 96 A HA 0.074 4.393 4.320 -0.002 0.000 0.219 96 A C 2.065 179.581 177.584 -0.113 0.000 1.169 96 A CA 1.402 53.327 52.037 -0.187 0.000 0.635 96 A CB -0.447 18.360 19.000 -0.322 0.000 0.810 96 A HN 0.427 nan 8.150 nan 0.000 0.446 97 F N 0.578 120.545 119.950 0.028 0.000 2.186 97 F HA -0.096 4.430 4.527 -0.001 0.000 0.299 97 F C 2.100 177.925 175.800 0.041 0.000 1.090 97 F CA 1.334 59.352 58.000 0.028 0.000 1.307 97 F CB -0.922 38.092 39.000 0.024 0.000 1.019 97 F HN 0.367 nan 8.300 nan 0.000 0.489 98 N N 0.207 119.049 118.700 0.237 0.000 2.251 98 N HA -0.037 4.702 4.740 -0.002 0.000 0.181 98 N C 1.904 177.521 175.510 0.179 0.000 1.019 98 N CA 0.847 54.013 53.050 0.193 0.000 0.862 98 N CB -0.172 38.431 38.487 0.192 0.000 0.992 98 N HN 0.129 nan 8.380 nan 0.000 0.429 99 I N 1.683 122.333 120.570 0.133 0.000 2.194 99 I HA -0.319 3.850 4.170 -0.002 0.000 0.246 99 I C 2.580 178.765 176.117 0.112 0.000 1.093 99 I CA 1.095 62.460 61.300 0.107 0.000 1.355 99 I CB -0.472 37.552 38.000 0.040 0.000 1.046 99 I HN 0.199 nan 8.210 nan 0.000 0.413 100 A N 0.819 123.702 122.820 0.104 0.000 1.858 100 A HA -0.274 4.045 4.320 -0.002 0.000 0.216 100 A C 2.392 180.030 177.584 0.089 0.000 1.190 100 A CA 2.103 54.195 52.037 0.091 0.000 0.617 100 A CB -0.675 18.393 19.000 0.113 0.000 0.827 100 A HN 0.341 nan 8.150 nan 0.000 0.443 101 R N -0.735 119.831 120.500 0.109 0.000 2.091 101 R HA -0.114 4.225 4.340 -0.002 0.000 0.238 101 R C 2.202 178.561 176.300 0.098 0.000 1.136 101 R CA 2.250 58.397 56.100 0.079 0.000 0.959 101 R CB -0.833 29.509 30.300 0.070 0.000 0.856 101 R HN 0.507 nan 8.270 nan 0.000 0.437 102 T N 1.423 116.088 114.554 0.184 0.000 2.635 102 T HA -0.158 4.191 4.350 -0.002 0.000 0.267 102 T C 1.724 176.613 174.700 0.315 0.000 1.040 102 T CA 1.532 63.827 62.100 0.325 0.000 1.156 102 T CB -0.182 68.951 68.868 0.442 0.000 0.863 102 T HN 0.096 nan 8.240 nan 0.000 0.430 103 I N 1.295 121.972 120.570 0.179 0.000 2.163 103 I HA -0.145 4.024 4.170 -0.002 0.000 0.243 103 I C 2.574 178.655 176.117 -0.060 0.000 1.085 103 I CA 1.550 62.884 61.300 0.056 0.000 1.347 103 I CB -1.002 36.993 38.000 -0.009 0.000 1.044 103 I HN 0.258 nan 8.210 nan 0.000 0.408 104 R N 0.086 120.564 120.500 -0.037 0.000 2.081 104 R HA -0.102 4.237 4.340 -0.002 0.000 0.235 104 R C 2.486 178.742 176.300 -0.074 0.000 1.131 104 R CA 1.607 57.661 56.100 -0.077 0.000 0.960 104 R CB -0.261 30.012 30.300 -0.045 0.000 0.856 104 R HN 0.292 nan 8.270 nan 0.000 0.436 105 S N 0.448 116.114 115.700 -0.055 0.000 2.368 105 S HA -0.099 4.370 4.470 -0.002 0.000 0.225 105 S C 1.563 176.043 174.600 -0.200 0.000 1.030 105 S CA 1.278 59.384 58.200 -0.156 0.000 0.999 105 S CB -0.212 62.844 63.200 -0.239 0.000 0.844 105 S HN 0.192 nan 8.310 nan 0.000 0.459 106 F N 1.002 120.949 119.950 -0.004 0.000 2.456 106 F HA 0.178 4.704 4.527 -0.002 0.000 0.298 106 F C 1.867 177.698 175.800 0.052 0.000 1.104 106 F CA 0.183 58.218 58.000 0.059 0.000 1.435 106 F CB -0.427 38.668 39.000 0.158 0.000 1.078 106 F HN 0.140 nan 8.300 nan 0.000 0.546 107 I N -0.077 120.487 120.570 -0.010 0.000 2.163 107 I HA -0.293 3.876 4.170 -0.002 0.000 0.240 107 I C 2.562 178.686 176.117 0.011 0.000 1.081 107 I CA 1.362 62.600 61.300 -0.103 0.000 1.353 107 I CB -0.388 37.406 38.000 -0.344 0.000 1.054 107 I HN -0.041 nan 8.210 nan 0.000 0.407 108 K N 0.947 121.326 120.400 -0.034 0.000 2.152 108 K HA -0.188 4.131 4.320 -0.002 0.000 0.206 108 K C 1.937 178.532 176.600 -0.009 0.000 1.048 108 K CA 1.450 57.721 56.287 -0.027 0.000 0.933 108 K CB -0.101 32.365 32.500 -0.055 0.000 0.721 108 K HN 0.349 nan 8.250 nan 0.000 0.447 109 A N 0.075 122.889 122.820 -0.010 0.000 2.209 109 A HA 0.074 4.393 4.320 -0.002 0.000 0.212 109 A C 1.225 178.853 177.584 0.073 0.000 1.158 109 A CA 1.121 53.161 52.037 0.004 0.000 0.742 109 A CB -0.420 18.553 19.000 -0.044 0.000 0.790 109 A HN 0.518 nan 8.150 nan 0.000 0.472 110 G N -1.668 107.196 108.800 0.106 0.000 2.132 110 G HA2 -0.163 3.796 3.960 -0.002 0.000 0.228 110 G HA3 -0.163 3.796 3.960 -0.002 0.000 0.228 110 G C 0.116 175.115 174.900 0.166 0.000 1.000 110 G CA 0.107 45.282 45.100 0.124 0.000 0.693 110 G HN 0.693 nan 8.290 nan 0.000 0.515 111 V N -0.025 120.035 119.914 0.243 0.000 2.732 111 V HA 0.609 4.728 4.120 -0.002 0.000 0.297 111 V C 1.807 178.000 176.094 0.165 0.000 1.060 111 V CA 0.892 63.327 62.300 0.225 0.000 1.038 111 V CB 1.504 33.520 31.823 0.321 0.000 1.003 111 V HN 0.469 nan 8.190 nan 0.000 0.481 112 G N 2.274 111.055 108.800 -0.033 0.000 2.441 112 G HA2 0.447 4.406 3.960 -0.002 0.000 0.212 112 G HA3 0.447 4.406 3.960 -0.002 0.000 0.212 112 G C 0.291 174.786 174.900 -0.675 0.000 1.164 112 G CA 0.844 45.830 45.100 -0.190 0.000 0.811 112 G HN 1.083 nan 8.290 nan 0.000 0.535 113 A N -1.081 121.252 122.820 -0.812 0.000 2.594 113 A HA 0.666 4.985 4.320 -0.002 0.000 0.295 113 A C -1.314 175.899 177.584 -0.618 0.000 1.071 113 A CA -0.052 51.386 52.037 -0.999 0.000 0.685 113 A CB 1.615 19.855 19.000 -1.267 0.000 1.285 113 A HN 1.358 nan 8.150 nan 0.000 0.405 114 V N 0.553 120.185 119.914 -0.469 0.000 3.007 114 V HA 0.902 5.021 4.120 -0.002 0.000 0.311 114 V C -1.136 174.884 176.094 -0.123 0.000 1.120 114 V CA -0.562 61.580 62.300 -0.264 0.000 0.980 114 V CB 1.894 33.600 31.823 -0.194 0.000 1.033 114 V HN 1.728 nan 8.190 nan 0.000 0.429 115 H N 3.899 122.922 119.070 -0.078 0.000 2.539 115 H HA 0.740 5.295 4.556 -0.002 0.000 0.332 115 H C -1.242 174.017 175.328 -0.116 0.000 1.031 115 H CA -1.187 54.835 56.048 -0.043 0.000 1.206 115 H CB 1.157 30.970 29.762 0.084 0.000 1.446 115 H HN 0.800 nan 8.280 nan 0.000 0.496 116 L N 4.145 125.391 121.223 0.038 0.000 2.292 116 L HA 0.261 4.600 4.340 -0.002 0.000 0.284 116 L C 0.433 177.248 176.870 -0.091 0.000 1.065 116 L CA -0.407 54.392 54.840 -0.068 0.000 0.806 116 L CB 0.858 42.853 42.059 -0.107 0.000 1.175 116 L HN 0.813 nan 8.230 nan 0.000 0.431 117 E N 1.811 121.935 120.200 -0.126 0.000 2.202 117 E HA 0.169 4.518 4.350 -0.002 0.000 0.272 117 E C -0.826 175.678 176.600 -0.160 0.000 0.951 117 E CA -0.832 55.466 56.400 -0.169 0.000 0.813 117 E CB 1.613 31.196 29.700 -0.195 0.000 1.151 117 E HN 0.587 nan 8.360 nan 0.000 0.398 118 D N 2.577 122.892 120.400 -0.142 0.000 2.494 118 D HA -0.054 4.585 4.640 -0.002 0.000 0.249 118 D C -0.058 176.206 176.300 -0.060 0.000 1.223 118 D CA -0.086 53.852 54.000 -0.103 0.000 0.865 118 D CB 0.031 40.807 40.800 -0.040 0.000 0.974 118 D HN 0.197 nan 8.370 nan 0.000 0.491 119 Q N 0.142 119.895 119.800 -0.078 0.000 2.584 119 Q HA 0.120 4.459 4.340 -0.002 0.000 0.235 119 Q C -0.110 175.867 176.000 -0.038 0.000 1.079 119 Q CA -0.469 55.302 55.803 -0.053 0.000 0.977 119 Q CB 1.329 30.028 28.738 -0.066 0.000 1.293 119 Q HN 0.167 nan 8.270 nan 0.000 0.553 120 V N 1.342 121.249 119.914 -0.011 0.000 2.686 120 V HA 0.322 4.441 4.120 -0.002 0.000 0.295 120 V C 0.976 177.070 176.094 0.000 0.000 1.055 120 V CA 0.675 62.977 62.300 0.004 0.000 1.050 120 V CB 0.984 32.828 31.823 0.034 0.000 0.984 120 V HN 0.860 nan 8.190 nan 0.000 0.482 121 G N 4.034 112.833 108.800 -0.002 0.000 2.379 121 G HA2 -0.012 3.947 3.960 -0.002 0.000 0.287 121 G HA3 -0.012 3.947 3.960 -0.002 0.000 0.287 121 G C 0.103 175.019 174.900 0.027 0.000 1.422 121 G CA -0.255 44.845 45.100 -0.000 0.000 1.081 121 G HN 0.762 nan 8.290 nan 0.000 0.569 122 Q N 0.101 119.923 119.800 0.036 0.000 2.300 122 Q HA 0.148 4.487 4.340 -0.002 0.000 0.262 122 Q C 0.242 176.277 176.000 0.058 0.000 1.109 122 Q CA 0.024 55.860 55.803 0.056 0.000 0.905 122 Q CB 0.267 29.041 28.738 0.061 0.000 1.280 122 Q HN 0.389 nan 8.270 nan 0.000 0.426 123 K N 2.486 122.939 120.400 0.088 0.000 2.117 123 K HA 0.141 4.460 4.320 -0.002 0.000 0.240 123 K C -0.353 176.291 176.600 0.075 0.000 1.031 123 K CA -0.647 55.687 56.287 0.079 0.000 0.909 123 K CB 0.590 33.170 32.500 0.134 0.000 1.097 123 K HN 0.642 nan 8.250 nan 0.000 0.492 124 R N 1.021 121.543 120.500 0.038 0.000 2.465 124 R HA -0.207 4.132 4.340 -0.002 0.000 0.273 124 R C 1.048 177.392 176.300 0.074 0.000 0.952 124 R CA 0.693 56.818 56.100 0.040 0.000 1.103 124 R CB -0.713 29.595 30.300 0.013 0.000 0.861 124 R HN 0.834 nan 8.270 nan 0.000 0.425 125 C N 2.948 122.281 119.300 0.055 0.000 2.398 125 C HA -0.090 4.369 4.460 -0.002 0.000 0.279 125 C C 2.203 177.230 174.990 0.061 0.000 1.250 125 C CA 1.408 60.458 59.018 0.053 0.000 1.786 125 C CB -1.631 26.131 27.740 0.038 0.000 2.018 125 C HN 0.972 nan 8.230 nan 0.000 0.494 126 G N -2.045 106.797 108.800 0.071 0.000 2.986 126 G HA2 0.143 4.102 3.960 -0.002 0.000 0.213 126 G HA3 0.143 4.102 3.960 -0.002 0.000 0.213 126 G C 0.535 175.499 174.900 0.107 0.000 1.156 126 G CA -0.006 45.135 45.100 0.070 0.000 0.763 126 G HN 0.872 nan 8.290 nan 0.000 0.547 127 H N 1.326 120.403 119.070 0.011 0.000 3.038 127 H HA 0.099 4.654 4.556 -0.002 0.000 0.338 127 H C 0.330 175.665 175.328 0.011 0.000 1.041 127 H CA -0.199 55.855 56.048 0.011 0.000 1.394 127 H CB 0.693 30.461 29.762 0.010 0.000 1.357 127 H HN 0.150 nan 8.280 nan 0.000 0.600 128 R N 4.362 124.761 120.500 -0.168 0.000 2.707 128 R HA 0.190 4.529 4.340 -0.002 0.000 0.270 128 R C -2.175 173.849 176.300 -0.459 0.000 1.083 128 R CA -1.619 54.346 56.100 -0.225 0.000 1.182 128 R CB -0.197 30.050 30.300 -0.089 0.000 1.084 128 R HN 0.565 nan 8.270 nan 0.000 0.528 129 P HA 0.179 nan 4.420 nan 0.000 0.276 129 P C -0.659 176.539 177.300 -0.171 0.000 1.243 129 P CA -0.130 62.850 63.100 -0.200 0.000 0.768 129 P CB 1.409 33.053 31.700 -0.093 0.000 0.856 130 G N 2.189 110.899 108.800 -0.151 0.000 2.677 130 G HA2 0.441 4.400 3.960 -0.002 0.000 0.291 130 G HA3 0.441 4.400 3.960 -0.002 0.000 0.291 130 G C -1.484 173.413 174.900 -0.006 0.000 1.435 130 G CA -0.871 44.195 45.100 -0.056 0.000 0.826 130 G HN 0.314 nan 8.290 nan 0.000 0.491 131 K N 0.718 121.126 120.400 0.012 0.000 2.227 131 K HA 0.552 4.871 4.320 -0.002 0.000 0.280 131 K C -0.591 176.027 176.600 0.031 0.000 1.041 131 K CA -0.410 55.886 56.287 0.014 0.000 0.905 131 K CB 2.178 34.683 32.500 0.008 0.000 1.068 131 K HN 0.659 nan 8.250 nan 0.000 0.470 132 E N 2.222 122.439 120.200 0.029 0.000 2.388 132 E HA 0.226 4.575 4.350 -0.002 0.000 0.280 132 E C -1.407 175.204 176.600 0.020 0.000 1.019 132 E CA -0.736 55.684 56.400 0.033 0.000 0.806 132 E CB 1.480 31.215 29.700 0.058 0.000 1.246 132 E HN 0.646 nan 8.360 nan 0.000 0.443 133 C N 1.543 120.854 119.300 0.019 0.000 2.423 133 C HA 0.774 5.233 4.460 -0.002 0.000 0.378 133 C C -0.109 174.891 174.990 0.017 0.000 1.244 133 C CA -0.533 58.496 59.018 0.018 0.000 1.978 133 C CB 0.934 28.692 27.740 0.029 0.000 2.252 133 C HN 0.518 nan 8.230 nan 0.000 0.526 134 V N -0.073 119.853 119.914 0.021 0.000 2.881 134 V HA 0.663 4.782 4.120 -0.002 0.000 0.316 134 V C -2.577 173.540 176.094 0.038 0.000 1.070 134 V CA -1.965 60.346 62.300 0.018 0.000 0.976 134 V CB 0.836 32.661 31.823 0.004 0.000 1.038 134 V HN 0.820 nan 8.190 nan 0.000 0.446 135 P HA 0.147 nan 4.420 nan 0.000 0.265 135 P C 0.908 178.251 177.300 0.071 0.000 1.193 135 P CA 0.595 63.719 63.100 0.039 0.000 0.765 135 P CB 1.079 32.792 31.700 0.022 0.000 0.823 136 A N 4.427 127.300 122.820 0.088 0.000 1.954 136 A HA -0.247 4.072 4.320 -0.002 0.000 0.222 136 A C 2.338 180.025 177.584 0.171 0.000 1.199 136 A CA 2.561 54.694 52.037 0.159 0.000 0.657 136 A CB -1.866 17.170 19.000 0.059 0.000 0.823 136 A HN 0.659 nan 8.150 nan 0.000 0.463 137 G N -1.100 107.751 108.800 0.087 0.000 2.422 137 G HA2 -0.142 3.817 3.960 -0.002 0.000 0.218 137 G HA3 -0.142 3.817 3.960 -0.002 0.000 0.218 137 G C 1.373 176.298 174.900 0.041 0.000 1.140 137 G CA 1.313 46.450 45.100 0.061 0.000 0.775 137 G HN 0.605 nan 8.290 nan 0.000 0.545 138 E N 0.340 120.559 120.200 0.032 0.000 2.038 138 E HA -0.170 4.179 4.350 -0.002 0.000 0.195 138 E C 2.319 178.910 176.600 -0.016 0.000 1.000 138 E CA 1.343 57.746 56.400 0.004 0.000 0.803 138 E CB -0.384 29.318 29.700 0.004 0.000 0.750 138 E HN 0.293 nan 8.360 nan 0.000 0.448 139 M N -0.575 119.019 119.600 -0.011 0.000 2.213 139 M HA -0.070 4.409 4.480 -0.002 0.000 0.263 139 M C 1.988 178.224 176.300 -0.106 0.000 1.062 139 M CA 1.012 56.244 55.300 -0.114 0.000 1.105 139 M CB -0.235 32.229 32.600 -0.227 0.000 1.385 139 M HN 0.111 nan 8.290 nan 0.000 0.417 140 V N 0.298 120.235 119.914 0.038 0.000 2.343 140 V HA -0.289 3.830 4.120 -0.002 0.000 0.247 140 V C 1.891 177.990 176.094 0.007 0.000 1.051 140 V CA 2.179 64.517 62.300 0.062 0.000 1.036 140 V CB -0.748 31.142 31.823 0.113 0.000 0.654 140 V HN 0.428 nan 8.190 nan 0.000 0.451 141 D N -0.406 119.990 120.400 -0.007 0.000 2.104 141 D HA -0.152 4.487 4.640 -0.002 0.000 0.194 141 D C 2.424 178.698 176.300 -0.044 0.000 0.994 141 D CA 1.244 55.228 54.000 -0.026 0.000 0.830 141 D CB -0.220 40.560 40.800 -0.033 0.000 0.959 141 D HN 0.343 nan 8.370 nan 0.000 0.452 142 R N 0.027 120.490 120.500 -0.061 0.000 2.094 142 R HA -0.128 4.211 4.340 -0.002 0.000 0.239 142 R C 2.573 178.836 176.300 -0.062 0.000 1.137 142 R CA 1.050 57.106 56.100 -0.073 0.000 0.943 142 R CB -0.530 29.708 30.300 -0.104 0.000 0.850 142 R HN 0.274 nan 8.270 nan 0.000 0.433 143 I N 0.897 121.423 120.570 -0.074 0.000 2.163 143 I HA -0.303 3.866 4.170 -0.002 0.000 0.243 143 I C 2.519 178.632 176.117 -0.008 0.000 1.085 143 I CA 1.438 62.711 61.300 -0.044 0.000 1.347 143 I CB -0.266 37.706 38.000 -0.047 0.000 1.044 143 I HN 0.137 nan 8.210 nan 0.000 0.408 144 K N 0.707 121.104 120.400 -0.006 0.000 2.063 144 K HA -0.186 4.133 4.320 -0.002 0.000 0.208 144 K C 2.275 178.875 176.600 -0.001 0.000 1.048 144 K CA 1.513 57.802 56.287 0.004 0.000 0.928 144 K CB -0.231 32.271 32.500 0.004 0.000 0.713 144 K HN 0.345 nan 8.250 nan 0.000 0.442 145 A N 1.343 124.153 122.820 -0.016 0.000 1.883 145 A HA -0.175 4.144 4.320 -0.002 0.000 0.217 145 A C 2.333 179.921 177.584 0.006 0.000 1.186 145 A CA 2.045 54.072 52.037 -0.017 0.000 0.624 145 A CB -0.690 18.286 19.000 -0.040 0.000 0.822 145 A HN 0.380 nan 8.150 nan 0.000 0.444 146 A N -0.609 122.218 122.820 0.011 0.000 1.877 146 A HA -0.022 4.297 4.320 -0.002 0.000 0.216 146 A C 2.230 179.839 177.584 0.042 0.000 1.186 146 A CA 1.906 53.962 52.037 0.032 0.000 0.620 146 A CB -1.017 18.006 19.000 0.039 0.000 0.822 146 A HN 0.455 nan 8.150 nan 0.000 0.443 147 V N 0.675 120.615 119.914 0.042 0.000 2.407 147 V HA -0.263 3.856 4.120 -0.002 0.000 0.248 147 V C 2.283 178.400 176.094 0.038 0.000 1.055 147 V CA 2.474 64.806 62.300 0.052 0.000 1.049 147 V CB -0.924 30.929 31.823 0.050 0.000 0.662 147 V HN 0.828 nan 8.190 nan 0.000 0.455 148 D N 0.735 121.151 120.400 0.027 0.000 2.097 148 D HA -0.146 4.493 4.640 -0.002 0.000 0.197 148 D C 2.045 178.356 176.300 0.019 0.000 0.984 148 D CA 1.472 55.485 54.000 0.023 0.000 0.826 148 D CB -0.170 40.641 40.800 0.018 0.000 0.973 148 D HN 0.358 nan 8.370 nan 0.000 0.460 149 A N 0.119 122.948 122.820 0.016 0.000 2.067 149 A HA -0.069 4.250 4.320 -0.002 0.000 0.219 149 A C 1.525 179.094 177.584 -0.026 0.000 1.158 149 A CA 0.166 52.207 52.037 0.006 0.000 0.661 149 A CB -0.511 18.499 19.000 0.016 0.000 0.801 149 A HN 0.188 nan 8.150 nan 0.000 0.452 150 R N 1.295 121.779 120.500 -0.026 0.000 2.458 150 R HA 0.036 4.375 4.340 -0.002 0.000 0.303 150 R C 1.049 177.330 176.300 -0.032 0.000 1.013 150 R CA 1.063 57.129 56.100 -0.056 0.000 1.026 150 R CB 0.341 30.653 30.300 0.021 0.000 0.948 150 R HN 0.459 nan 8.270 nan 0.000 0.417 151 T N -0.557 113.961 114.554 -0.061 0.000 3.044 151 T HA 0.020 4.369 4.350 -0.002 0.000 0.250 151 T C 0.233 174.933 174.700 0.001 0.000 1.081 151 T CA 0.003 62.087 62.100 -0.027 0.000 1.040 151 T CB 0.300 69.146 68.868 -0.038 0.000 0.962 151 T HN 0.481 nan 8.240 nan 0.000 0.506 152 D N 0.605 121.014 120.400 0.015 0.000 2.476 152 D HA 0.220 4.859 4.640 -0.002 0.000 0.251 152 D C 0.526 176.894 176.300 0.113 0.000 1.291 152 D CA -0.347 53.689 54.000 0.061 0.000 0.939 152 D CB 1.826 42.668 40.800 0.069 0.000 1.221 152 D HN 0.196 nan 8.370 nan 0.000 0.567 153 E N 0.895 121.153 120.200 0.097 0.000 2.171 153 E HA -0.207 4.142 4.350 -0.002 0.000 0.197 153 E C 1.725 178.405 176.600 0.133 0.000 0.997 153 E CA 1.812 58.277 56.400 0.108 0.000 0.810 153 E CB 0.168 29.916 29.700 0.078 0.000 0.738 153 E HN 0.679 nan 8.360 nan 0.000 0.467 154 T N -0.540 114.094 114.554 0.134 0.000 2.803 154 T HA -0.218 4.131 4.350 -0.002 0.000 0.269 154 T C 0.732 175.529 174.700 0.162 0.000 1.052 154 T CA 0.238 62.418 62.100 0.134 0.000 1.136 154 T CB -0.539 68.401 68.868 0.120 0.000 0.864 154 T HN 0.086 nan 8.240 nan 0.000 0.467 155 F N 2.818 122.795 119.950 0.045 0.000 2.602 155 F HA 0.361 4.886 4.527 -0.002 0.000 0.385 155 F C -0.137 175.673 175.800 0.016 0.000 1.063 155 F CA -0.659 57.357 58.000 0.027 0.000 1.233 155 F CB 0.469 39.486 39.000 0.028 0.000 1.067 155 F HN -0.110 nan 8.300 nan 0.000 0.564 156 V N 8.544 128.172 119.914 -0.477 0.000 2.406 156 V HA 0.210 4.329 4.120 -0.002 0.000 0.272 156 V C 0.242 176.152 176.094 -0.307 0.000 1.043 156 V CA -0.544 61.586 62.300 -0.283 0.000 0.915 156 V CB 1.054 32.727 31.823 -0.249 0.000 0.988 156 V HN 0.506 nan 8.190 nan 0.000 0.466 157 I N 6.231 126.780 120.570 -0.035 0.000 2.307 157 I HA 0.447 4.616 4.170 -0.002 0.000 0.289 157 I C -0.024 176.107 176.117 0.022 0.000 1.021 157 I CA 0.047 61.364 61.300 0.028 0.000 1.224 157 I CB 1.102 39.170 38.000 0.114 0.000 1.376 157 I HN 0.566 nan 8.210 nan 0.000 0.470 158 M N 6.300 125.910 119.600 0.018 0.000 2.227 158 M HA 0.714 5.193 4.480 -0.002 0.000 0.335 158 M C -0.840 175.506 176.300 0.076 0.000 1.053 158 M CA -0.447 54.893 55.300 0.068 0.000 0.973 158 M CB 1.479 34.139 32.600 0.099 0.000 1.623 158 M HN 0.653 nan 8.290 nan 0.000 0.434 159 A N 5.442 128.305 122.820 0.071 0.000 2.274 159 A HA 0.584 4.903 4.320 -0.002 0.000 0.309 159 A C -0.648 176.958 177.584 0.037 0.000 1.226 159 A CA -0.707 51.332 52.037 0.004 0.000 0.853 159 A CB 0.578 19.553 19.000 -0.042 0.000 1.146 159 A HN 0.964 nan 8.150 nan 0.000 0.518 160 R N 1.733 122.183 120.500 -0.085 0.000 2.393 160 R HA 0.586 4.925 4.340 -0.002 0.000 0.310 160 R C -0.970 175.237 176.300 -0.154 0.000 0.968 160 R CA -0.045 55.915 56.100 -0.234 0.000 0.867 160 R CB 1.351 31.252 30.300 -0.665 0.000 1.124 160 R HN 0.636 nan 8.270 nan 0.000 0.450 161 T N 1.550 116.061 114.554 -0.072 0.000 2.848 161 T HA 0.163 4.512 4.350 -0.002 0.000 0.285 161 T C -0.670 174.018 174.700 -0.019 0.000 0.995 161 T CA -0.631 61.491 62.100 0.036 0.000 0.970 161 T CB 1.419 70.429 68.868 0.237 0.000 0.976 161 T HN 0.671 nan 8.240 nan 0.000 0.441 162 D N 3.095 123.483 120.400 -0.020 0.000 2.463 162 D HA 0.411 5.050 4.640 -0.002 0.000 0.224 162 D C 1.621 177.932 176.300 0.019 0.000 1.174 162 D CA 0.184 54.174 54.000 -0.016 0.000 0.829 162 D CB 0.156 40.930 40.800 -0.044 0.000 0.993 162 D HN 0.611 nan 8.370 nan 0.000 0.497 163 A N 0.404 123.253 122.820 0.048 0.000 1.933 163 A HA -0.018 4.301 4.320 -0.002 0.000 0.218 163 A C 2.331 179.938 177.584 0.038 0.000 1.175 163 A CA 1.688 53.753 52.037 0.046 0.000 0.628 163 A CB -0.625 18.409 19.000 0.057 0.000 0.814 163 A HN 0.291 nan 8.150 nan 0.000 0.444 164 A N 0.168 123.019 122.820 0.053 0.000 1.915 164 A HA -0.047 4.272 4.320 -0.002 0.000 0.220 164 A C 2.531 180.129 177.584 0.022 0.000 1.198 164 A CA 2.707 54.770 52.037 0.043 0.000 0.647 164 A CB -1.214 17.820 19.000 0.057 0.000 0.825 164 A HN 1.239 nan 8.150 nan 0.000 0.456 165 A N -0.950 121.882 122.820 0.019 0.000 1.917 165 A HA 0.111 4.430 4.320 -0.002 0.000 0.219 165 A C 2.377 179.968 177.584 0.012 0.000 1.182 165 A CA 2.577 54.622 52.037 0.014 0.000 0.633 165 A CB -0.741 18.267 19.000 0.014 0.000 0.819 165 A HN 1.269 nan 8.150 nan 0.000 0.448 166 A N -1.664 121.164 122.820 0.013 0.000 2.085 166 A HA 0.264 4.583 4.320 -0.002 0.000 0.208 166 A C 1.539 179.128 177.584 0.008 0.000 1.191 166 A CA 0.807 52.851 52.037 0.011 0.000 0.799 166 A CB 0.157 19.165 19.000 0.013 0.000 0.877 166 A HN 0.494 nan 8.150 nan 0.000 0.473 167 E N -0.683 119.521 120.200 0.007 0.000 2.526 167 E HA 0.390 4.739 4.350 -0.002 0.000 0.208 167 E C 0.475 177.072 176.600 -0.005 0.000 0.997 167 E CA 0.113 56.514 56.400 0.001 0.000 0.961 167 E CB 0.682 30.382 29.700 0.001 0.000 1.030 167 E HN 0.639 nan 8.360 nan 0.000 0.483 168 G N 1.681 110.481 108.800 -0.001 0.000 2.731 168 G HA2 -0.271 3.688 3.960 -0.002 0.000 0.686 168 G HA3 -0.271 3.688 3.960 -0.002 0.000 0.686 168 G C 0.386 175.281 174.900 -0.008 0.000 1.395 168 G CA -0.249 44.848 45.100 -0.006 0.000 0.870 168 G HN 0.164 nan 8.290 nan 0.000 0.591 169 I N 0.543 121.109 120.570 -0.008 0.000 2.248 169 I HA -0.119 4.050 4.170 -0.002 0.000 0.248 169 I C 2.043 178.123 176.117 -0.061 0.000 1.107 169 I CA 2.776 64.072 61.300 -0.007 0.000 1.373 169 I CB -0.159 37.837 38.000 -0.007 0.000 1.055 169 I HN 0.591 nan 8.210 nan 0.000 0.418 170 D N 0.526 120.883 120.400 -0.072 0.000 2.123 170 D HA -0.062 4.577 4.640 -0.002 0.000 0.200 170 D C 2.287 178.518 176.300 -0.115 0.000 0.976 170 D CA 1.425 55.362 54.000 -0.106 0.000 0.831 170 D CB -0.342 40.411 40.800 -0.079 0.000 0.974 170 D HN 0.471 nan 8.370 nan 0.000 0.469 171 A N 1.209 123.983 122.820 -0.078 0.000 1.883 171 A HA -0.127 4.192 4.320 -0.002 0.000 0.217 171 A C 2.331 179.860 177.584 -0.092 0.000 1.186 171 A CA 2.504 54.497 52.037 -0.073 0.000 0.624 171 A CB -0.873 18.104 19.000 -0.040 0.000 0.822 171 A HN 0.237 nan 8.150 nan 0.000 0.444 172 A N -0.301 122.484 122.820 -0.058 0.000 1.908 172 A HA -0.124 4.195 4.320 -0.002 0.000 0.218 172 A C 2.140 179.643 177.584 -0.135 0.000 1.181 172 A CA 1.627 53.658 52.037 -0.010 0.000 0.627 172 A CB -0.650 18.431 19.000 0.135 0.000 0.818 172 A HN 0.499 nan 8.150 nan 0.000 0.445 173 I N -0.718 119.649 120.570 -0.338 0.000 2.208 173 I HA -0.283 3.886 4.170 -0.002 0.000 0.245 173 I C 2.623 178.514 176.117 -0.377 0.000 1.097 173 I CA 1.831 62.755 61.300 -0.627 0.000 1.363 173 I CB -0.220 37.441 38.000 -0.566 0.000 1.051 173 I HN 0.474 nan 8.210 nan 0.000 0.413 174 E N 0.480 120.524 120.200 -0.260 0.000 2.047 174 E HA -0.225 4.124 4.350 -0.002 0.000 0.191 174 E C 2.381 178.826 176.600 -0.259 0.000 0.987 174 E CA 1.012 57.286 56.400 -0.210 0.000 0.799 174 E CB 0.082 29.691 29.700 -0.152 0.000 0.752 174 E HN 0.369 nan 8.360 nan 0.000 0.449 175 R N 0.217 120.527 120.500 -0.317 0.000 2.094 175 R HA -0.175 4.164 4.340 -0.002 0.000 0.239 175 R C 2.418 178.129 176.300 -0.981 0.000 1.137 175 R CA 1.421 57.160 56.100 -0.601 0.000 0.943 175 R CB -0.453 29.536 30.300 -0.518 0.000 0.850 175 R HN 0.131 nan 8.270 nan 0.000 0.433 176 A N 1.044 123.525 122.820 -0.564 0.000 1.917 176 A HA -0.213 4.106 4.320 -0.002 0.000 0.219 176 A C 2.176 179.684 177.584 -0.126 0.000 1.182 176 A CA 1.670 53.572 52.037 -0.224 0.000 0.633 176 A CB -0.620 18.477 19.000 0.162 0.000 0.819 176 A HN 0.242 nan 8.150 nan 0.000 0.448 177 I N -0.348 120.125 120.570 -0.162 0.000 2.286 177 I HA -0.242 3.927 4.170 -0.002 0.000 0.248 177 I C 2.862 178.947 176.117 -0.054 0.000 1.115 177 I CA 1.098 62.349 61.300 -0.081 0.000 1.392 177 I CB -0.218 37.724 38.000 -0.097 0.000 1.065 177 I HN 0.333 nan 8.210 nan 0.000 0.418 178 A N -0.102 122.645 122.820 -0.122 0.000 2.015 178 A HA -0.184 4.135 4.320 -0.002 0.000 0.219 178 A C 2.096 179.757 177.584 0.128 0.000 1.163 178 A CA 1.342 53.359 52.037 -0.032 0.000 0.646 178 A CB -0.699 18.262 19.000 -0.065 0.000 0.806 178 A HN 0.378 nan 8.150 nan 0.000 0.448 179 Y N -0.203 120.117 120.300 0.033 0.000 2.220 179 Y HA -0.088 4.461 4.550 -0.001 0.000 0.291 179 Y C 2.625 178.552 175.900 0.045 0.000 1.129 179 Y CA 0.573 58.697 58.100 0.041 0.000 1.161 179 Y CB -1.218 37.276 38.460 0.055 0.000 0.997 179 Y HN 0.096 nan 8.280 nan 0.000 0.522 180 V N -0.008 120.028 119.914 0.203 0.000 2.407 180 V HA -0.214 3.905 4.120 -0.002 0.000 0.248 180 V C 2.363 178.515 176.094 0.096 0.000 1.055 180 V CA 1.705 64.084 62.300 0.131 0.000 1.049 180 V CB -0.484 31.401 31.823 0.103 0.000 0.662 180 V HN 0.228 nan 8.190 nan 0.000 0.455 181 E N 0.873 121.123 120.200 0.083 0.000 2.065 181 E HA -0.277 4.072 4.350 -0.002 0.000 0.201 181 E C 2.304 178.946 176.600 0.070 0.000 1.016 181 E CA 1.982 58.419 56.400 0.063 0.000 0.818 181 E CB -0.648 29.083 29.700 0.052 0.000 0.749 181 E HN 0.586 nan 8.360 nan 0.000 0.453 182 A N -0.924 121.953 122.820 0.095 0.000 2.172 182 A HA 0.118 4.437 4.320 -0.002 0.000 0.216 182 A C 1.724 179.348 177.584 0.067 0.000 1.154 182 A CA 1.768 53.854 52.037 0.080 0.000 0.701 182 A CB -0.144 18.914 19.000 0.096 0.000 0.789 182 A HN 0.383 nan 8.150 nan 0.000 0.465 183 G N -2.757 106.089 108.800 0.076 0.000 2.260 183 G HA2 0.207 4.166 3.960 -0.002 0.000 0.179 183 G HA3 0.207 4.166 3.960 -0.002 0.000 0.179 183 G C 0.409 175.355 174.900 0.078 0.000 1.002 183 G CA 0.024 45.166 45.100 0.069 0.000 0.677 183 G HN 1.492 nan 8.290 nan 0.000 0.486 184 A N 0.594 123.468 122.820 0.090 0.000 2.540 184 A HA 0.464 4.783 4.320 -0.002 0.000 0.239 184 A C 1.146 178.786 177.584 0.094 0.000 1.061 184 A CA 1.126 53.218 52.037 0.092 0.000 0.758 184 A CB 0.195 19.266 19.000 0.117 0.000 0.991 184 A HN 0.271 nan 8.150 nan 0.000 0.502 185 D N 1.225 121.675 120.400 0.083 0.000 2.213 185 D HA 0.087 4.726 4.640 -0.002 0.000 0.205 185 D C 0.417 176.769 176.300 0.086 0.000 0.961 185 D CA 1.282 55.329 54.000 0.079 0.000 0.853 185 D CB 0.134 40.975 40.800 0.068 0.000 0.967 185 D HN 0.673 nan 8.370 nan 0.000 0.496 186 M N 0.170 119.826 119.600 0.092 0.000 2.622 186 M HA 0.364 4.843 4.480 -0.002 0.000 0.276 186 M C -1.437 174.930 176.300 0.113 0.000 1.265 186 M CA -0.772 54.586 55.300 0.096 0.000 0.850 186 M CB 3.190 35.847 32.600 0.095 0.000 1.720 186 M HN -0.336 nan 8.290 nan 0.000 0.465 187 I N 1.484 122.117 120.570 0.105 0.000 2.545 187 I HA 0.448 4.617 4.170 -0.002 0.000 0.292 187 I C -1.442 174.726 176.117 0.086 0.000 1.040 187 I CA -0.412 60.963 61.300 0.125 0.000 1.068 187 I CB 1.917 40.017 38.000 0.167 0.000 1.251 187 I HN 0.712 nan 8.210 nan 0.000 0.424 188 F N 8.125 128.018 119.950 -0.095 0.000 2.443 188 F HA 0.476 5.002 4.527 -0.002 0.000 0.369 188 F C -2.397 173.295 175.800 -0.180 0.000 1.090 188 F CA -2.135 55.770 58.000 -0.159 0.000 1.129 188 F CB 1.671 40.551 39.000 -0.201 0.000 1.367 188 F HN 0.186 nan 8.300 nan 0.000 0.465 189 P HA 0.132 nan 4.420 nan 0.000 0.291 189 P C -0.748 176.622 177.300 0.116 0.000 1.340 189 P CA -0.081 62.980 63.100 -0.065 0.000 0.799 189 P CB 1.189 32.502 31.700 -0.645 0.000 0.917 190 E N 2.759 123.008 120.200 0.082 0.000 2.383 190 E HA 0.267 4.616 4.350 -0.002 0.000 0.264 190 E C 0.451 177.082 176.600 0.051 0.000 1.050 190 E CA 0.096 56.552 56.400 0.092 0.000 0.896 190 E CB 0.513 30.191 29.700 -0.036 0.000 0.982 190 E HN 0.592 nan 8.360 nan 0.000 0.424 191 A N 3.862 126.727 122.820 0.074 0.000 2.136 191 A HA -0.192 4.127 4.320 -0.002 0.000 0.274 191 A C 0.038 177.614 177.584 -0.015 0.000 1.388 191 A CA 0.642 52.704 52.037 0.041 0.000 0.741 191 A CB -1.180 17.839 19.000 0.031 0.000 1.173 191 A HN 0.356 nan 8.150 nan 0.000 0.329 192 M N 0.698 120.254 119.600 -0.073 0.000 2.318 192 M HA 0.330 4.809 4.480 -0.002 0.000 0.347 192 M C 1.090 177.379 176.300 -0.017 0.000 1.175 192 M CA -0.220 54.952 55.300 -0.213 0.000 1.075 192 M CB 1.523 33.629 32.600 -0.825 0.000 1.614 192 M HN 0.462 nan 8.290 nan 0.000 0.456 193 K N 0.562 120.962 120.400 0.001 0.000 2.202 193 K HA 0.072 4.391 4.320 -0.002 0.000 0.201 193 K C 0.790 177.509 176.600 0.199 0.000 1.051 193 K CA 0.668 57.013 56.287 0.097 0.000 0.977 193 K CB 0.127 32.656 32.500 0.047 0.000 0.792 193 K HN 0.843 nan 8.250 nan 0.000 0.469 194 T N -2.303 112.307 114.554 0.092 0.000 2.924 194 T HA 0.358 4.707 4.350 -0.002 0.000 0.291 194 T C 0.768 175.436 174.700 -0.053 0.000 1.045 194 T CA -0.801 61.353 62.100 0.089 0.000 1.015 194 T CB 1.320 70.213 68.868 0.042 0.000 1.103 194 T HN -0.169 nan 8.240 nan 0.000 0.496 195 L N 0.778 121.928 121.223 -0.122 0.000 2.261 195 L HA 0.027 4.366 4.340 -0.002 0.000 0.216 195 L C 2.132 178.974 176.870 -0.047 0.000 1.114 195 L CA 1.578 56.310 54.840 -0.181 0.000 0.777 195 L CB -0.806 41.138 42.059 -0.191 0.000 0.910 195 L HN 0.791 nan 8.230 nan 0.000 0.440 196 D N -0.940 119.441 120.400 -0.031 0.000 2.149 196 D HA -0.158 4.481 4.640 -0.002 0.000 0.201 196 D C 1.695 177.991 176.300 -0.007 0.000 0.972 196 D CA 0.837 54.831 54.000 -0.011 0.000 0.835 196 D CB 0.108 40.903 40.800 -0.007 0.000 0.966 196 D HN 0.269 nan 8.370 nan 0.000 0.476 197 D N -0.352 120.019 120.400 -0.048 0.000 2.106 197 D HA -0.211 4.428 4.640 -0.002 0.000 0.191 197 D C 1.723 178.007 176.300 -0.028 0.000 0.997 197 D CA 1.083 55.039 54.000 -0.073 0.000 0.834 197 D CB -0.483 40.210 40.800 -0.178 0.000 0.956 197 D HN 0.351 nan 8.370 nan 0.000 0.448 198 Y N 0.560 120.850 120.300 -0.017 0.000 2.128 198 Y HA -0.181 4.368 4.550 -0.002 0.000 0.284 198 Y C 2.541 178.452 175.900 0.017 0.000 1.154 198 Y CA 1.282 59.362 58.100 -0.032 0.000 1.149 198 Y CB -0.536 37.830 38.460 -0.157 0.000 0.976 198 Y HN -0.109 nan 8.280 nan 0.000 0.505 199 R N 1.012 121.596 120.500 0.139 0.000 2.083 199 R HA -0.163 4.176 4.340 -0.002 0.000 0.237 199 R C 2.102 178.451 176.300 0.081 0.000 1.137 199 R CA 1.878 58.024 56.100 0.077 0.000 0.951 199 R CB -0.437 29.881 30.300 0.030 0.000 0.851 199 R HN 0.253 nan 8.270 nan 0.000 0.434 200 R N -1.124 119.419 120.500 0.072 0.000 2.092 200 R HA -0.076 4.263 4.340 -0.002 0.000 0.231 200 R C 2.339 178.675 176.300 0.060 0.000 1.119 200 R CA 1.606 57.729 56.100 0.037 0.000 0.970 200 R CB -0.530 29.771 30.300 0.002 0.000 0.864 200 R HN 0.244 nan 8.270 nan 0.000 0.440 201 F N 1.850 121.797 119.950 -0.005 0.000 2.075 201 F HA -0.233 4.294 4.527 -0.001 0.000 0.297 201 F C 2.591 178.402 175.800 0.017 0.000 1.113 201 F CA 1.389 59.391 58.000 0.004 0.000 1.218 201 F CB 0.077 39.087 39.000 0.017 0.000 0.984 201 F HN -0.181 nan 8.300 nan 0.000 0.472 202 K N 0.687 121.274 120.400 0.312 0.000 2.097 202 K HA -0.246 4.073 4.320 -0.002 0.000 0.206 202 K C 1.958 178.623 176.600 0.108 0.000 1.049 202 K CA 1.729 58.128 56.287 0.187 0.000 0.933 202 K CB -0.357 32.206 32.500 0.106 0.000 0.717 202 K HN 0.314 nan 8.250 nan 0.000 0.442 203 E N 0.398 120.643 120.200 0.075 0.000 2.049 203 E HA -0.175 4.174 4.350 -0.002 0.000 0.198 203 E C 1.671 178.275 176.600 0.008 0.000 1.007 203 E CA 1.935 58.352 56.400 0.029 0.000 0.809 203 E CB -0.256 29.452 29.700 0.013 0.000 0.749 203 E HN 0.283 nan 8.360 nan 0.000 0.450 204 A N 0.092 122.900 122.820 -0.019 0.000 1.872 204 A HA -0.068 4.251 4.320 -0.002 0.000 0.214 204 A C 2.424 179.984 177.584 -0.040 0.000 1.187 204 A CA 1.830 53.825 52.037 -0.070 0.000 0.614 204 A CB -0.711 18.182 19.000 -0.178 0.000 0.826 204 A HN 0.410 nan 8.150 nan 0.000 0.442 205 V N -3.438 116.486 119.914 0.016 0.000 3.235 205 V HA 0.047 4.166 4.120 -0.002 0.000 0.259 205 V C 0.917 177.055 176.094 0.074 0.000 1.133 205 V CA 1.028 63.367 62.300 0.066 0.000 1.128 205 V CB -0.781 31.155 31.823 0.189 0.000 0.757 205 V HN 0.626 nan 8.190 nan 0.000 0.469 206 K N 0.035 120.476 120.400 0.067 0.000 3.185 206 K HA -0.209 4.110 4.320 -0.002 0.000 0.298 206 K C 0.376 177.010 176.600 0.056 0.000 1.178 206 K CA 1.185 57.503 56.287 0.051 0.000 0.882 206 K CB -2.987 29.532 32.500 0.031 0.000 1.218 206 K HN 0.966 nan 8.250 nan 0.000 0.454 207 V N -3.276 116.684 119.914 0.077 0.000 3.096 207 V HA 0.642 4.761 4.120 -0.002 0.000 0.319 207 V C -2.485 173.647 176.094 0.063 0.000 1.103 207 V CA -2.729 59.612 62.300 0.070 0.000 1.016 207 V CB 1.573 33.446 31.823 0.083 0.000 1.090 207 V HN -0.211 nan 8.190 nan 0.000 0.449 208 P HA 0.266 nan 4.420 nan 0.000 0.265 208 P C -0.940 176.370 177.300 0.018 0.000 1.187 208 P CA 0.338 63.452 63.100 0.022 0.000 0.766 208 P CB 0.143 31.857 31.700 0.023 0.000 0.820 209 I N 2.848 123.402 120.570 -0.027 0.000 2.608 209 I HA 0.403 4.572 4.170 -0.002 0.000 0.295 209 I C -0.148 175.876 176.117 -0.155 0.000 1.049 209 I CA -0.908 60.350 61.300 -0.070 0.000 1.063 209 I CB 1.527 39.498 38.000 -0.047 0.000 1.248 209 I HN 0.270 nan 8.210 nan 0.000 0.424 210 L N 4.926 126.020 121.223 -0.215 0.000 2.329 210 L HA 0.836 5.175 4.340 -0.002 0.000 0.279 210 L C -0.292 176.313 176.870 -0.441 0.000 1.014 210 L CA -0.398 54.217 54.840 -0.375 0.000 0.814 210 L CB 1.574 43.320 42.059 -0.522 0.000 1.257 210 L HN 0.749 nan 8.230 nan 0.000 0.424 211 A N 3.430 125.953 122.820 -0.495 0.000 2.273 211 A HA 0.411 4.730 4.320 -0.002 0.000 0.315 211 A C -0.722 176.620 177.584 -0.404 0.000 1.256 211 A CA -0.601 51.166 52.037 -0.450 0.000 0.851 211 A CB 0.501 19.060 19.000 -0.735 0.000 1.172 211 A HN 0.699 nan 8.150 nan 0.000 0.508 212 N N 2.590 121.131 118.700 -0.265 0.000 2.482 212 N HA 0.297 5.036 4.740 -0.002 0.000 0.242 212 N C -0.929 174.509 175.510 -0.120 0.000 1.100 212 N CA -0.113 52.792 53.050 -0.241 0.000 0.946 212 N CB -0.145 38.321 38.487 -0.034 0.000 1.227 212 N HN 0.566 nan 8.380 nan 0.000 0.508 213 L N 2.321 123.398 121.223 -0.244 0.000 2.401 213 L HA 0.216 4.555 4.340 -0.002 0.000 0.283 213 L C 0.826 177.625 176.870 -0.118 0.000 1.151 213 L CA -0.024 54.699 54.840 -0.196 0.000 0.942 213 L CB 0.396 42.250 42.059 -0.342 0.000 1.283 213 L HN 0.287 nan 8.230 nan 0.000 0.442 214 T N 3.095 117.609 114.554 -0.067 0.000 2.779 214 T HA 0.283 4.632 4.350 -0.002 0.000 0.280 214 T C -0.159 174.497 174.700 -0.073 0.000 0.987 214 T CA -0.816 61.268 62.100 -0.027 0.000 0.966 214 T CB 0.574 69.461 68.868 0.031 0.000 0.933 214 T HN 0.522 nan 8.240 nan 0.000 0.442 215 E N 3.842 123.978 120.200 -0.107 0.000 2.366 215 E HA 0.177 4.526 4.350 -0.002 0.000 0.266 215 E C -0.151 176.352 176.600 -0.162 0.000 1.051 215 E CA -0.525 55.698 56.400 -0.294 0.000 0.884 215 E CB 0.369 29.806 29.700 -0.438 0.000 1.006 215 E HN 0.748 nan 8.360 nan 0.000 0.417 216 F N -0.620 119.315 119.950 -0.025 0.000 2.953 216 F HA -0.209 4.317 4.527 -0.002 0.000 0.292 216 F C 0.952 176.746 175.800 -0.010 0.000 0.747 216 F CA 1.135 59.125 58.000 -0.017 0.000 1.222 216 F CB -1.816 37.177 39.000 -0.012 0.000 1.457 216 F HN 0.685 nan 8.300 nan 0.000 0.383 217 G N -0.930 107.921 108.800 0.085 0.000 2.641 217 G HA2 0.476 4.435 3.960 -0.002 0.000 0.239 217 G HA3 0.476 4.435 3.960 -0.002 0.000 0.239 217 G C 0.889 175.806 174.900 0.030 0.000 1.402 217 G CA 0.326 45.463 45.100 0.061 0.000 1.046 217 G HN 0.125 nan 8.290 nan 0.000 0.565 218 S N -1.005 114.707 115.700 0.021 0.000 2.387 218 S HA 0.073 4.542 4.470 -0.002 0.000 0.221 218 S C 1.374 175.961 174.600 -0.021 0.000 1.041 218 S CA 0.501 58.706 58.200 0.008 0.000 0.959 218 S CB -0.246 62.965 63.200 0.019 0.000 0.843 218 S HN 0.542 nan 8.310 nan 0.000 0.488 219 T N 4.792 119.336 114.554 -0.016 0.000 2.765 219 T HA 0.065 4.414 4.350 -0.002 0.000 0.275 219 T C -2.419 172.146 174.700 -0.225 0.000 1.007 219 T CA -0.393 61.675 62.100 -0.054 0.000 1.175 219 T CB 0.215 69.096 68.868 0.022 0.000 0.993 219 T HN 0.163 nan 8.240 nan 0.000 0.510 220 P HA 0.181 nan 4.420 nan 0.000 0.272 220 P C -0.437 176.364 177.300 -0.831 0.000 1.223 220 P CA -0.506 62.242 63.100 -0.587 0.000 0.784 220 P CB 0.363 31.699 31.700 -0.607 0.000 0.923 221 L N 1.990 122.917 121.223 -0.493 0.000 2.395 221 L HA 0.261 4.600 4.340 -0.002 0.000 0.268 221 L C 0.189 176.904 176.870 -0.259 0.000 1.223 221 L CA -0.113 54.530 54.840 -0.328 0.000 1.093 221 L CB -1.473 40.484 42.059 -0.171 0.000 1.349 221 L HN 0.216 nan 8.230 nan 0.000 0.427 222 F N 0.207 120.147 119.950 -0.017 0.000 2.553 222 F HA 0.154 4.680 4.527 -0.001 0.000 0.356 222 F C 1.626 177.419 175.800 -0.012 0.000 1.142 222 F CA -0.335 57.654 58.000 -0.019 0.000 1.322 222 F CB 0.376 39.353 39.000 -0.039 0.000 1.126 222 F HN 0.417 nan 8.300 nan 0.000 0.599 223 T N 1.149 115.821 114.554 0.197 0.000 2.882 223 T HA 0.162 4.511 4.350 -0.002 0.000 0.287 223 T C 1.152 175.906 174.700 0.090 0.000 1.014 223 T CA -1.017 61.155 62.100 0.120 0.000 1.049 223 T CB 1.118 70.034 68.868 0.080 0.000 1.001 223 T HN 0.642 nan 8.240 nan 0.000 0.525 224 L N 0.561 121.831 121.223 0.078 0.000 2.043 224 L HA -0.137 4.202 4.340 -0.002 0.000 0.212 224 L C 1.981 178.853 176.870 0.004 0.000 1.075 224 L CA 2.234 57.100 54.840 0.044 0.000 0.752 224 L CB -1.025 41.067 42.059 0.055 0.000 0.891 224 L HN 0.781 nan 8.230 nan 0.000 0.432 225 D N -0.108 120.298 120.400 0.010 0.000 2.078 225 D HA -0.205 4.434 4.640 -0.002 0.000 0.193 225 D C 2.038 178.328 176.300 -0.016 0.000 0.990 225 D CA 1.262 55.260 54.000 -0.004 0.000 0.827 225 D CB -0.110 40.693 40.800 0.005 0.000 0.975 225 D HN 0.396 nan 8.370 nan 0.000 0.451 226 E N 0.178 120.379 120.200 0.003 0.000 2.065 226 E HA -0.203 4.146 4.350 -0.002 0.000 0.201 226 E C 2.372 178.915 176.600 -0.095 0.000 1.016 226 E CA 0.821 57.211 56.400 -0.017 0.000 0.818 226 E CB -0.231 29.503 29.700 0.058 0.000 0.749 226 E HN 0.280 nan 8.360 nan 0.000 0.453 227 L N 0.643 121.797 121.223 -0.114 0.000 2.093 227 L HA -0.166 4.173 4.340 -0.002 0.000 0.208 227 L C 2.637 179.415 176.870 -0.154 0.000 1.085 227 L CA 1.033 55.751 54.840 -0.205 0.000 0.755 227 L CB -0.338 41.583 42.059 -0.230 0.000 0.904 227 L HN 0.073 nan 8.230 nan 0.000 0.435 228 K N 0.483 120.825 120.400 -0.096 0.000 2.032 228 K HA -0.161 4.158 4.320 -0.002 0.000 0.209 228 K C 2.035 178.595 176.600 -0.067 0.000 1.048 228 K CA 1.525 57.767 56.287 -0.075 0.000 0.927 228 K CB -0.342 32.128 32.500 -0.050 0.000 0.712 228 K HN 0.319 nan 8.250 nan 0.000 0.441 229 G N -0.014 108.750 108.800 -0.060 0.000 2.448 229 G HA2 -0.203 3.756 3.960 -0.002 0.000 0.219 229 G HA3 -0.203 3.756 3.960 -0.002 0.000 0.219 229 G C 1.359 176.225 174.900 -0.056 0.000 1.127 229 G CA 0.776 45.846 45.100 -0.049 0.000 0.766 229 G HN 0.428 nan 8.290 nan 0.000 0.552 230 A N -0.031 122.738 122.820 -0.085 0.000 2.238 230 A HA 0.275 4.594 4.320 -0.002 0.000 0.208 230 A C 1.177 178.725 177.584 -0.060 0.000 1.177 230 A CA 0.859 52.849 52.037 -0.078 0.000 0.804 230 A CB -0.428 18.495 19.000 -0.127 0.000 0.823 230 A HN 0.462 nan 8.150 nan 0.000 0.482 231 N N -2.138 116.521 118.700 -0.068 0.000 2.850 231 N HA -0.139 4.600 4.740 -0.002 0.000 0.249 231 N C -0.436 175.028 175.510 -0.076 0.000 1.060 231 N CA 0.435 53.452 53.050 -0.055 0.000 0.825 231 N CB -1.575 36.899 38.487 -0.021 0.000 1.132 231 N HN 0.233 nan 8.380 nan 0.000 0.564 232 V N 0.559 120.388 119.914 -0.141 0.000 2.715 232 V HA 0.034 4.153 4.120 -0.002 0.000 0.299 232 V C 1.127 177.122 176.094 -0.165 0.000 1.054 232 V CA 0.549 62.727 62.300 -0.203 0.000 1.077 232 V CB 1.399 32.991 31.823 -0.384 0.000 0.972 232 V HN 0.158 nan 8.190 nan 0.000 0.484 233 D N 2.648 122.957 120.400 -0.151 0.000 2.277 233 D HA 0.272 4.911 4.640 -0.002 0.000 0.209 233 D C 0.026 176.239 176.300 -0.146 0.000 0.970 233 D CA 0.721 54.648 54.000 -0.122 0.000 0.874 233 D CB 0.390 41.137 40.800 -0.089 0.000 0.982 233 D HN 0.477 nan 8.370 nan 0.000 0.504 234 I N 0.523 120.979 120.570 -0.189 0.000 2.534 234 I HA 0.427 4.596 4.170 -0.002 0.000 0.288 234 I C -1.149 174.804 176.117 -0.274 0.000 1.077 234 I CA -0.989 60.191 61.300 -0.200 0.000 1.051 234 I CB 2.257 40.150 38.000 -0.178 0.000 1.234 234 I HN -0.182 nan 8.210 nan 0.000 0.425 235 A N 6.831 129.508 122.820 -0.239 0.000 2.249 235 A HA 0.704 5.023 4.320 -0.002 0.000 0.314 235 A C -1.016 176.297 177.584 -0.452 0.000 1.290 235 A CA -0.360 51.464 52.037 -0.355 0.000 0.893 235 A CB 0.630 19.494 19.000 -0.227 0.000 1.165 235 A HN 0.601 nan 8.150 nan 0.000 0.530 236 L N 3.613 124.484 121.223 -0.587 0.000 2.280 236 L HA 0.569 4.908 4.340 -0.002 0.000 0.287 236 L C -1.506 175.033 176.870 -0.551 0.000 1.023 236 L CA -0.241 54.291 54.840 -0.515 0.000 0.819 236 L CB 0.474 42.199 42.059 -0.556 0.000 1.212 236 L HN 0.581 nan 8.230 nan 0.000 0.420 237 Y N 4.539 124.748 120.300 -0.151 0.000 2.841 237 Y HA 0.214 4.763 4.550 -0.001 0.000 0.329 237 Y C 1.418 177.296 175.900 -0.037 0.000 1.062 237 Y CA -0.695 57.346 58.100 -0.097 0.000 1.281 237 Y CB 0.460 38.857 38.460 -0.105 0.000 1.147 237 Y HN 0.801 nan 8.280 nan 0.000 0.521 238 C N -2.616 116.749 119.300 0.107 0.000 2.495 238 C HA 0.090 4.549 4.460 -0.002 0.000 0.275 238 C C 1.460 176.653 174.990 0.337 0.000 1.392 238 C CA 0.241 59.437 59.018 0.296 0.000 1.766 238 C CB -1.032 26.909 27.740 0.334 0.000 1.933 238 C HN 0.831 nan 8.230 nan 0.000 0.519 239 C N 0.242 119.643 119.300 0.169 0.000 3.919 239 C HA 0.400 4.859 4.460 -0.002 0.000 0.422 239 C C 2.861 177.699 174.990 -0.253 0.000 1.533 239 C CA 0.207 59.227 59.018 0.002 0.000 2.014 239 C CB -0.920 26.801 27.740 -0.031 0.000 2.967 239 C HN 0.661 nan 8.230 nan 0.000 0.692 240 G N 2.124 110.872 108.800 -0.087 0.000 2.599 240 G HA2 -0.220 3.739 3.960 -0.002 0.000 0.219 240 G HA3 -0.220 3.739 3.960 -0.002 0.000 0.219 240 G C 1.872 176.711 174.900 -0.101 0.000 1.193 240 G CA 1.874 46.917 45.100 -0.094 0.000 0.778 240 G HN 0.629 nan 8.290 nan 0.000 0.589 241 A N 0.803 123.604 122.820 -0.033 0.000 1.894 241 A HA -0.234 4.085 4.320 -0.002 0.000 0.220 241 A C 2.330 179.946 177.584 0.054 0.000 1.237 241 A CA 2.672 54.718 52.037 0.015 0.000 0.660 241 A CB -1.148 17.882 19.000 0.051 0.000 0.835 241 A HN 1.077 nan 8.150 nan 0.000 0.461 242 Y N -1.326 119.001 120.300 0.045 0.000 2.373 242 Y HA 0.072 4.621 4.550 -0.002 0.000 0.293 242 Y C 2.220 178.154 175.900 0.057 0.000 1.129 242 Y CA 0.901 59.029 58.100 0.047 0.000 1.226 242 Y CB -0.338 38.151 38.460 0.049 0.000 1.000 242 Y HN 0.164 nan 8.280 nan 0.000 0.549 243 R N 1.081 121.373 120.500 -0.346 0.000 2.073 243 R HA -0.125 4.214 4.340 -0.002 0.000 0.234 243 R C 2.652 178.945 176.300 -0.013 0.000 1.134 243 R CA 1.337 57.340 56.100 -0.161 0.000 0.952 243 R CB -0.711 29.491 30.300 -0.163 0.000 0.850 243 R HN 0.539 nan 8.270 nan 0.000 0.433 244 A N 2.246 125.057 122.820 -0.016 0.000 1.883 244 A HA -0.225 4.095 4.320 -0.002 0.000 0.217 244 A C 2.308 179.909 177.584 0.028 0.000 1.186 244 A CA 2.014 54.059 52.037 0.012 0.000 0.624 244 A CB -0.628 18.373 19.000 0.002 0.000 0.822 244 A HN 0.442 nan 8.150 nan 0.000 0.444 245 M N -1.252 118.375 119.600 0.046 0.000 2.175 245 M HA -0.080 4.399 4.480 -0.002 0.000 0.264 245 M C 1.523 177.852 176.300 0.049 0.000 1.063 245 M CA 2.273 57.602 55.300 0.049 0.000 1.119 245 M CB -0.949 31.691 32.600 0.067 0.000 1.377 245 M HN 0.422 nan 8.290 nan 0.000 0.415 246 N N 1.080 119.831 118.700 0.086 0.000 2.244 246 N HA -0.131 4.608 4.740 -0.002 0.000 0.183 246 N C 1.896 177.439 175.510 0.055 0.000 1.016 246 N CA 1.133 54.236 53.050 0.088 0.000 0.866 246 N CB -0.036 38.538 38.487 0.146 0.000 0.980 246 N HN 0.447 nan 8.380 nan 0.000 0.430 247 K N 1.268 121.696 120.400 0.046 0.000 2.025 247 K HA -0.054 4.265 4.320 -0.002 0.000 0.207 247 K C 2.055 178.669 176.600 0.024 0.000 1.049 247 K CA 1.136 57.445 56.287 0.037 0.000 0.933 247 K CB -0.068 32.454 32.500 0.038 0.000 0.714 247 K HN 0.065 nan 8.250 nan 0.000 0.438 248 A N 1.053 123.880 122.820 0.012 0.000 1.940 248 A HA -0.148 4.171 4.320 -0.002 0.000 0.219 248 A C 2.311 179.875 177.584 -0.032 0.000 1.176 248 A CA 2.004 54.040 52.037 -0.002 0.000 0.631 248 A CB -0.838 18.155 19.000 -0.011 0.000 0.814 248 A HN 0.510 nan 8.150 nan 0.000 0.446 249 A N -0.508 122.268 122.820 -0.074 0.000 1.855 249 A HA 0.009 4.328 4.320 -0.002 0.000 0.215 249 A C 2.129 179.577 177.584 -0.226 0.000 1.191 249 A CA 1.664 53.575 52.037 -0.210 0.000 0.613 249 A CB -0.700 18.195 19.000 -0.175 0.000 0.829 249 A HN 0.760 nan 8.150 nan 0.000 0.442 250 L N 0.858 122.060 121.223 -0.034 0.000 2.042 250 L HA -0.211 4.128 4.340 -0.002 0.000 0.210 250 L C 2.015 178.931 176.870 0.077 0.000 1.076 250 L CA 2.743 57.632 54.840 0.082 0.000 0.749 250 L CB -0.978 41.139 42.059 0.098 0.000 0.893 250 L HN 0.559 nan 8.230 nan 0.000 0.432 251 N N -0.888 117.842 118.700 0.049 0.000 2.069 251 N HA -0.318 4.421 4.740 -0.002 0.000 0.191 251 N C 1.900 177.455 175.510 0.076 0.000 1.031 251 N CA 2.039 55.123 53.050 0.057 0.000 0.852 251 N CB -0.579 37.938 38.487 0.051 0.000 1.018 251 N HN 0.456 nan 8.380 nan 0.000 0.423 252 F N 0.159 120.049 119.950 -0.099 0.000 2.065 252 F HA -0.262 4.264 4.527 -0.002 0.000 0.298 252 F C 1.695 177.498 175.800 0.005 0.000 1.112 252 F CA 1.637 59.578 58.000 -0.098 0.000 1.212 252 F CB -0.777 38.096 39.000 -0.212 0.000 0.975 252 F HN 0.086 nan 8.300 nan 0.000 0.476 253 Y N 1.068 121.387 120.300 0.030 0.000 2.165 253 Y HA -0.204 4.345 4.550 -0.002 0.000 0.286 253 Y C 2.586 178.398 175.900 -0.145 0.000 1.155 253 Y CA 1.612 59.644 58.100 -0.114 0.000 1.164 253 Y CB -1.347 37.145 38.460 0.052 0.000 0.978 253 Y HN 0.274 nan 8.280 nan 0.000 0.513 254 E N -0.790 119.466 120.200 0.094 0.000 2.051 254 E HA -0.190 4.160 4.350 -0.002 0.000 0.192 254 E C 2.310 178.894 176.600 -0.027 0.000 0.991 254 E CA 1.916 58.336 56.400 0.032 0.000 0.799 254 E CB -0.249 29.476 29.700 0.042 0.000 0.748 254 E HN 0.549 nan 8.360 nan 0.000 0.449 255 T N -1.050 113.472 114.554 -0.055 0.000 2.915 255 T HA -0.086 4.263 4.350 -0.002 0.000 0.269 255 T C 1.999 176.626 174.700 -0.122 0.000 1.071 255 T CA 0.972 63.029 62.100 -0.071 0.000 1.132 255 T CB -0.256 68.586 68.868 -0.044 0.000 0.878 255 T HN -0.052 nan 8.240 nan 0.000 0.479 256 V N 1.172 120.952 119.914 -0.222 0.000 2.379 256 V HA 0.039 4.158 4.120 -0.002 0.000 0.245 256 V C 2.994 179.014 176.094 -0.124 0.000 1.044 256 V CA 1.813 63.973 62.300 -0.234 0.000 1.036 256 V CB -0.668 30.907 31.823 -0.413 0.000 0.664 256 V HN 0.365 nan 8.190 nan 0.000 0.453 257 R N -0.165 120.280 120.500 -0.092 0.000 2.153 257 R HA 0.016 4.355 4.340 -0.002 0.000 0.218 257 R C 2.350 178.625 176.300 -0.041 0.000 1.072 257 R CA 1.209 57.275 56.100 -0.056 0.000 0.990 257 R CB -0.277 29.998 30.300 -0.041 0.000 0.889 257 R HN 0.390 nan 8.270 nan 0.000 0.452 258 R N -0.263 120.213 120.500 -0.040 0.000 2.055 258 R HA -0.041 4.298 4.340 -0.002 0.000 0.228 258 R C 0.905 177.188 176.300 -0.028 0.000 1.143 258 R CA 1.765 57.848 56.100 -0.027 0.000 0.945 258 R CB -0.091 30.196 30.300 -0.022 0.000 0.841 258 R HN 0.212 nan 8.270 nan 0.000 0.429 259 D N -1.430 118.948 120.400 -0.036 0.000 2.333 259 D HA 0.090 4.729 4.640 -0.002 0.000 0.208 259 D C 0.991 177.273 176.300 -0.029 0.000 0.984 259 D CA 0.867 54.849 54.000 -0.029 0.000 0.873 259 D CB 0.350 41.133 40.800 -0.028 0.000 0.935 259 D HN 0.458 nan 8.370 nan 0.000 0.521 260 G N 0.169 108.946 108.800 -0.038 0.000 2.166 260 G HA2 -0.253 3.706 3.960 -0.002 0.000 0.260 260 G HA3 -0.253 3.706 3.960 -0.002 0.000 0.260 260 G C 0.504 175.385 174.900 -0.031 0.000 0.986 260 G CA 0.928 46.008 45.100 -0.033 0.000 0.683 260 G HN 0.565 nan 8.290 nan 0.000 0.527 261 T N -1.466 113.064 114.554 -0.040 0.000 2.786 261 T HA 0.488 4.837 4.350 -0.002 0.000 0.316 261 T C 0.576 175.246 174.700 -0.049 0.000 1.503 261 T CA 0.480 62.561 62.100 -0.031 0.000 1.019 261 T CB 1.300 70.162 68.868 -0.010 0.000 1.415 261 T HN 0.442 nan 8.240 nan 0.000 0.496 262 Q N 2.198 121.983 119.800 -0.025 0.000 2.280 262 Q HA 0.165 4.504 4.340 -0.002 0.000 0.201 262 Q C 1.442 177.466 176.000 0.040 0.000 0.890 262 Q CA 0.177 55.973 55.803 -0.010 0.000 0.947 262 Q CB -0.082 28.715 28.738 0.097 0.000 1.081 262 Q HN 0.712 nan 8.270 nan 0.000 0.502 263 K N 1.716 122.130 120.400 0.024 0.000 2.059 263 K HA -0.195 4.124 4.320 -0.002 0.000 0.212 263 K C 1.979 178.597 176.600 0.030 0.000 1.050 263 K CA 2.129 58.432 56.287 0.028 0.000 0.927 263 K CB -0.422 32.087 32.500 0.016 0.000 0.714 263 K HN 0.260 nan 8.250 nan 0.000 0.447 264 A N 0.219 123.051 122.820 0.020 0.000 2.024 264 A HA -0.052 4.267 4.320 -0.002 0.000 0.220 264 A C 2.186 179.792 177.584 0.037 0.000 1.164 264 A CA 1.817 53.867 52.037 0.021 0.000 0.643 264 A CB -0.689 18.317 19.000 0.010 0.000 0.806 264 A HN 0.522 nan 8.150 nan 0.000 0.451 265 A N -0.426 122.431 122.820 0.060 0.000 2.178 265 A HA 0.262 4.581 4.320 -0.002 0.000 0.211 265 A C 2.101 179.742 177.584 0.095 0.000 1.157 265 A CA 1.003 53.099 52.037 0.099 0.000 0.780 265 A CB -0.770 18.341 19.000 0.185 0.000 0.828 265 A HN 1.109 nan 8.150 nan 0.000 0.476 266 V N -1.014 118.946 119.914 0.075 0.000 2.407 266 V HA -0.068 4.051 4.120 -0.002 0.000 0.248 266 V C -0.488 175.626 176.094 0.034 0.000 1.055 266 V CA 2.107 64.439 62.300 0.054 0.000 1.049 266 V CB -1.713 30.135 31.823 0.043 0.000 0.662 266 V HN 0.355 nan 8.190 nan 0.000 0.455 267 P HA -0.086 nan 4.420 nan 0.000 0.226 267 P C 1.564 178.879 177.300 0.026 0.000 1.146 267 P CA 1.977 65.092 63.100 0.025 0.000 0.773 267 P CB -0.445 31.269 31.700 0.023 0.000 0.772 268 T N -5.399 109.175 114.554 0.033 0.000 3.144 268 T HA 0.243 4.592 4.350 -0.002 0.000 0.249 268 T C 0.498 175.206 174.700 0.013 0.000 1.089 268 T CA -0.022 62.096 62.100 0.029 0.000 0.989 268 T CB -0.608 68.285 68.868 0.041 0.000 0.992 268 T HN -0.069 nan 8.240 nan 0.000 0.540 269 M N 2.206 121.812 119.600 0.010 0.000 2.253 269 M HA 0.359 4.838 4.480 -0.002 0.000 0.314 269 M C -0.382 175.919 176.300 0.002 0.000 1.019 269 M CA -0.708 54.586 55.300 -0.011 0.000 0.932 269 M CB 2.672 35.260 32.600 -0.021 0.000 1.606 269 M HN 0.190 nan 8.290 nan 0.000 0.430 270 Q N 2.656 122.462 119.800 0.009 0.000 2.289 270 Q HA 0.123 4.462 4.340 -0.002 0.000 0.273 270 Q C -0.017 175.998 176.000 0.024 0.000 1.029 270 Q CA -0.017 55.813 55.803 0.046 0.000 0.896 270 Q CB 0.893 29.686 28.738 0.091 0.000 1.182 270 Q HN 0.737 nan 8.270 nan 0.000 0.385 271 T N 1.353 115.921 114.554 0.024 0.000 2.802 271 T HA 0.066 4.415 4.350 -0.002 0.000 0.305 271 T C 0.988 175.655 174.700 -0.055 0.000 1.053 271 T CA -0.191 61.896 62.100 -0.021 0.000 1.058 271 T CB 1.021 69.871 68.868 -0.031 0.000 0.988 271 T HN 0.903 nan 8.240 nan 0.000 0.539 272 R N 0.831 121.251 120.500 -0.133 0.000 2.127 272 R HA -0.086 4.253 4.340 -0.002 0.000 0.238 272 R C 2.481 178.535 176.300 -0.411 0.000 1.134 272 R CA 1.543 57.476 56.100 -0.277 0.000 0.975 272 R CB -0.880 29.207 30.300 -0.355 0.000 0.865 272 R HN 0.845 nan 8.270 nan 0.000 0.447 273 A N 0.254 122.914 122.820 -0.267 0.000 1.930 273 A HA -0.118 4.201 4.320 -0.002 0.000 0.215 273 A C 1.962 179.521 177.584 -0.040 0.000 1.176 273 A CA 0.778 52.701 52.037 -0.189 0.000 0.632 273 A CB -0.256 18.682 19.000 -0.103 0.000 0.819 273 A HN 0.388 nan 8.150 nan 0.000 0.445 274 Q N -0.305 119.490 119.800 -0.010 0.000 2.014 274 Q HA -0.203 4.136 4.340 -0.002 0.000 0.207 274 Q C 2.139 178.244 176.000 0.176 0.000 0.993 274 Q CA 1.576 57.411 55.803 0.053 0.000 0.850 274 Q CB -0.494 28.334 28.738 0.150 0.000 0.916 274 Q HN 0.661 nan 8.270 nan 0.000 0.417 275 L N -0.126 121.233 121.223 0.227 0.000 1.997 275 L HA -0.317 4.022 4.340 -0.002 0.000 0.227 275 L C 2.523 179.614 176.870 0.367 0.000 1.087 275 L CA 1.815 56.838 54.840 0.306 0.000 0.797 275 L CB -0.518 41.624 42.059 0.138 0.000 0.902 275 L HN 0.298 nan 8.230 nan 0.000 0.441 276 Y N -0.039 120.272 120.300 0.018 0.000 2.193 276 Y HA -0.328 4.221 4.550 -0.002 0.000 0.285 276 Y C 2.346 178.294 175.900 0.080 0.000 1.166 276 Y CA 1.631 59.705 58.100 -0.043 0.000 1.181 276 Y CB -0.908 37.387 38.460 -0.274 0.000 0.976 276 Y HN 0.418 nan 8.280 nan 0.000 0.520 277 D N -1.355 119.178 120.400 0.222 0.000 2.081 277 D HA -0.211 4.428 4.640 -0.002 0.000 0.194 277 D C 1.958 178.305 176.300 0.079 0.000 0.986 277 D CA 1.558 55.610 54.000 0.086 0.000 0.837 277 D CB -0.439 40.257 40.800 -0.174 0.000 0.985 277 D HN 0.241 nan 8.370 nan 0.000 0.448 278 Y N 0.302 120.735 120.300 0.221 0.000 2.298 278 Y HA -0.102 4.447 4.550 -0.002 0.000 0.287 278 Y C 2.061 178.089 175.900 0.214 0.000 1.164 278 Y CA 0.659 58.862 58.100 0.172 0.000 1.229 278 Y CB -0.489 38.033 38.460 0.104 0.000 0.977 278 Y HN 0.106 nan 8.280 nan 0.000 0.538 279 L N -1.070 120.409 121.223 0.426 0.000 2.554 279 L HA 0.126 4.465 4.340 -0.002 0.000 0.226 279 L C 1.686 178.734 176.870 0.298 0.000 1.137 279 L CA 0.650 55.701 54.840 0.352 0.000 0.863 279 L CB -0.748 41.488 42.059 0.294 0.000 0.985 279 L HN 0.405 nan 8.230 nan 0.000 0.451 280 G N -0.255 108.700 108.800 0.258 0.000 2.273 280 G HA2 -0.382 3.577 3.960 -0.002 0.000 0.280 280 G HA3 -0.382 3.577 3.960 -0.002 0.000 0.280 280 G C 0.526 175.585 174.900 0.265 0.000 1.047 280 G CA 0.680 45.914 45.100 0.223 0.000 0.869 280 G HN 0.441 nan 8.290 nan 0.000 0.502 281 Y N -0.017 120.315 120.300 0.053 0.000 2.114 281 Y HA -0.242 4.307 4.550 -0.002 0.000 0.282 281 Y C 2.509 178.333 175.900 -0.126 0.000 1.165 281 Y CA 2.668 60.666 58.100 -0.171 0.000 1.148 281 Y CB -0.228 37.836 38.460 -0.661 0.000 0.972 281 Y HN 0.459 nan 8.280 nan 0.000 0.504 282 Y N -0.717 119.735 120.300 0.252 0.000 2.583 282 Y HA 0.103 4.652 4.550 -0.002 0.000 0.293 282 Y C 2.295 178.219 175.900 0.039 0.000 1.157 282 Y CA 0.258 58.440 58.100 0.135 0.000 1.315 282 Y CB -0.694 37.877 38.460 0.186 0.000 1.021 282 Y HN 0.231 nan 8.280 nan 0.000 0.536 283 A N -0.690 122.206 122.820 0.127 0.000 2.014 283 A HA -0.138 4.181 4.320 -0.002 0.000 0.218 283 A C 1.490 178.977 177.584 -0.162 0.000 1.163 283 A CA 1.120 53.139 52.037 -0.030 0.000 0.652 283 A CB -0.803 18.142 19.000 -0.092 0.000 0.808 283 A HN 0.516 nan 8.150 nan 0.000 0.449 284 Y N -0.323 119.884 120.300 -0.155 0.000 2.220 284 Y HA -0.083 4.466 4.550 -0.002 0.000 0.291 284 Y C 2.450 178.258 175.900 -0.154 0.000 1.129 284 Y CA 1.559 59.541 58.100 -0.197 0.000 1.161 284 Y CB -0.331 37.927 38.460 -0.337 0.000 0.997 284 Y HN 0.355 nan 8.280 nan 0.000 0.522 285 E N 0.069 120.263 120.200 -0.010 0.000 2.031 285 E HA -0.194 4.155 4.350 -0.002 0.000 0.193 285 E C 2.104 178.731 176.600 0.045 0.000 0.994 285 E CA 1.406 57.827 56.400 0.035 0.000 0.800 285 E CB 0.005 29.767 29.700 0.103 0.000 0.752 285 E HN 0.318 nan 8.360 nan 0.000 0.447 286 E N 0.489 120.714 120.200 0.041 0.000 2.153 286 E HA -0.196 4.153 4.350 -0.002 0.000 0.194 286 E C 1.909 178.486 176.600 -0.038 0.000 0.988 286 E CA 0.806 57.213 56.400 0.012 0.000 0.811 286 E CB -0.067 29.643 29.700 0.017 0.000 0.746 286 E HN 0.015 nan 8.360 nan 0.000 0.466 287 K N 1.032 121.389 120.400 -0.072 0.000 2.009 287 K HA -0.074 4.245 4.320 -0.002 0.000 0.210 287 K C 2.142 178.664 176.600 -0.129 0.000 1.049 287 K CA 0.885 57.100 56.287 -0.119 0.000 0.929 287 K CB -0.398 32.009 32.500 -0.156 0.000 0.714 287 K HN 0.071 nan 8.250 nan 0.000 0.440 288 L N 0.651 121.853 121.223 -0.035 0.000 2.265 288 L HA -0.193 4.146 4.340 -0.002 0.000 0.215 288 L C 1.241 178.144 176.870 0.055 0.000 1.117 288 L CA 1.064 55.941 54.840 0.062 0.000 0.782 288 L CB -0.409 41.776 42.059 0.210 0.000 0.914 288 L HN 0.254 nan 8.230 nan 0.000 0.441 289 D N -0.903 119.502 120.400 0.008 0.000 2.249 289 D HA -0.158 4.481 4.640 -0.002 0.000 0.205 289 D C 2.075 178.337 176.300 -0.063 0.000 0.962 289 D CA 0.573 54.580 54.000 0.012 0.000 0.860 289 D CB -0.002 40.812 40.800 0.023 0.000 0.955 289 D HN 0.323 nan 8.370 nan 0.000 0.505 290 Q N 0.215 119.943 119.800 -0.120 0.000 2.297 290 Q HA -0.034 4.305 4.340 -0.002 0.000 0.204 290 Q C 1.645 177.511 176.000 -0.223 0.000 0.962 290 Q CA 0.692 56.411 55.803 -0.139 0.000 0.879 290 Q CB 0.203 28.865 28.738 -0.126 0.000 0.947 290 Q HN 0.286 nan 8.270 nan 0.000 0.462 291 L N -1.170 119.792 121.223 -0.434 0.000 2.470 291 L HA 0.260 4.599 4.340 -0.002 0.000 0.219 291 L C 0.244 176.745 176.870 -0.616 0.000 1.071 291 L CA -0.041 54.385 54.840 -0.691 0.000 0.850 291 L CB 0.333 41.635 42.059 -1.262 0.000 1.040 291 L HN 0.012 nan 8.230 nan 0.000 0.475 292 F N 0.000 119.948 119.950 -0.003 0.000 2.286 292 F HA 0.000 4.526 4.527 -0.002 0.000 0.279 292 F CA 0.000 58.000 58.000 -0.000 0.000 1.383 292 F CB 0.000 39.000 39.000 0.001 0.000 1.145 292 F HN 0.000 nan 8.300 nan 0.000 0.574