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_L 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 0.000 176.153 176.117 0.060 0.000 1.063 7 I CA 0.000 61.328 61.300 0.046 0.000 1.566 7 I CB 0.000 38.028 38.000 0.046 0.000 1.214 8 S N 5.851 121.593 115.700 0.070 0.000 2.579 8 S HA 0.454 4.923 4.470 -0.000 0.000 0.275 8 S C 1.389 176.058 174.600 0.115 0.000 1.345 8 S CA 0.403 58.656 58.200 0.088 0.000 1.031 8 S CB 1.780 65.037 63.200 0.094 0.000 0.892 8 S HN 1.040 nan 8.310 nan 0.000 0.529 9 A N 3.643 126.541 122.820 0.130 0.000 1.892 9 A HA 0.025 4.345 4.320 -0.000 0.000 0.218 9 A C 2.319 180.016 177.584 0.188 0.000 1.188 9 A CA 2.144 54.273 52.037 0.153 0.000 0.631 9 A CB -2.032 17.060 19.000 0.153 0.000 0.822 9 A HN 1.341 nan 8.150 nan 0.000 0.447 10 G N -0.510 108.419 108.800 0.215 0.000 2.513 10 G HA2 -0.138 3.822 3.960 -0.000 0.000 0.219 10 G HA3 -0.138 3.822 3.960 -0.000 0.000 0.219 10 G C 1.785 176.807 174.900 0.204 0.000 1.160 10 G CA 1.971 47.202 45.100 0.218 0.000 0.767 10 G HN 0.982 nan 8.290 nan 0.000 0.571 11 A N 0.608 123.524 122.820 0.160 0.000 1.933 11 A HA -0.013 4.306 4.320 -0.000 0.000 0.218 11 A C 2.319 179.974 177.584 0.118 0.000 1.175 11 A CA 2.009 54.118 52.037 0.121 0.000 0.628 11 A CB -0.362 18.694 19.000 0.093 0.000 0.814 11 A HN 0.415 nan 8.150 nan 0.000 0.444 12 K N -1.668 118.814 120.400 0.137 0.000 2.103 12 K HA -0.142 4.177 4.320 -0.000 0.000 0.207 12 K C 1.769 178.472 176.600 0.172 0.000 1.048 12 K CA 1.554 57.922 56.287 0.134 0.000 0.930 12 K CB -0.325 32.258 32.500 0.138 0.000 0.716 12 K HN 0.499 nan 8.250 nan 0.000 0.444 13 F N 2.183 122.163 119.950 0.050 0.000 2.084 13 F HA -0.111 4.415 4.527 -0.000 0.000 0.296 13 F C 2.204 178.021 175.800 0.028 0.000 1.111 13 F CA 1.313 59.336 58.000 0.039 0.000 1.224 13 F CB -0.076 38.941 39.000 0.028 0.000 0.991 13 F HN -0.147 nan 8.300 nan 0.000 0.471 14 R N 0.150 120.670 120.500 0.033 0.000 2.091 14 R HA -0.165 4.175 4.340 -0.000 0.000 0.238 14 R C 2.407 178.655 176.300 -0.086 0.000 1.136 14 R CA 1.332 57.396 56.100 -0.059 0.000 0.959 14 R CB -1.026 29.296 30.300 0.038 0.000 0.856 14 R HN 0.383 nan 8.270 nan 0.000 0.437 15 A N 1.443 124.246 122.820 -0.029 0.000 1.908 15 A HA -0.141 4.179 4.320 -0.000 0.000 0.218 15 A C 2.416 179.965 177.584 -0.058 0.000 1.181 15 A CA 1.770 53.792 52.037 -0.025 0.000 0.627 15 A CB -0.664 18.343 19.000 0.011 0.000 0.818 15 A HN 0.410 nan 8.150 nan 0.000 0.445 16 A N -0.554 122.216 122.820 -0.083 0.000 1.933 16 A HA 0.014 4.334 4.320 -0.000 0.000 0.218 16 A C 2.193 179.681 177.584 -0.161 0.000 1.175 16 A CA 1.808 53.786 52.037 -0.098 0.000 0.628 16 A CB -0.853 18.101 19.000 -0.077 0.000 0.814 16 A HN 0.455 nan 8.150 nan 0.000 0.444 17 V N -0.272 119.479 119.914 -0.272 0.000 2.427 17 V HA -0.188 3.932 4.120 -0.000 0.000 0.248 17 V C 2.969 178.981 176.094 -0.136 0.000 1.051 17 V CA 1.737 63.887 62.300 -0.249 0.000 1.048 17 V CB -1.313 30.317 31.823 -0.322 0.000 0.666 17 V HN 0.580 nan 8.190 nan 0.000 0.456 18 A N 0.072 122.828 122.820 -0.107 0.000 1.969 18 A HA 0.025 4.345 4.320 -0.000 0.000 0.218 18 A C 2.273 179.826 177.584 -0.050 0.000 1.169 18 A CA 1.870 53.869 52.037 -0.064 0.000 0.635 18 A CB -0.511 18.462 19.000 -0.046 0.000 0.810 18 A HN 0.579 nan 8.150 nan 0.000 0.445 19 A N -1.309 121.481 122.820 -0.051 0.000 2.178 19 A HA 0.276 4.596 4.320 -0.000 0.000 0.211 19 A C 0.767 178.331 177.584 -0.033 0.000 1.157 19 A CA 0.793 52.809 52.037 -0.035 0.000 0.780 19 A CB -0.022 18.963 19.000 -0.025 0.000 0.828 19 A HN 0.542 nan 8.150 nan 0.000 0.476 20 E N 0.343 120.518 120.200 -0.042 0.000 2.281 20 E HA 0.443 4.792 4.350 -0.000 0.000 0.266 20 E C -1.604 174.971 176.600 -0.041 0.000 0.893 20 E CA -0.413 55.967 56.400 -0.033 0.000 0.798 20 E CB 0.763 30.453 29.700 -0.018 0.000 1.245 20 E HN 0.382 nan 8.360 nan 0.000 0.410 21 Q N 4.723 124.502 119.800 -0.036 0.000 2.290 21 Q HA 0.393 4.733 4.340 -0.000 0.000 0.269 21 Q C -2.379 173.600 176.000 -0.036 0.000 1.016 21 Q CA -1.990 53.788 55.803 -0.042 0.000 0.754 21 Q CB 2.251 30.963 28.738 -0.043 0.000 1.247 21 Q HN 0.471 nan 8.270 nan 0.000 0.451 22 P HA 0.080 nan 4.420 nan 0.000 0.274 22 P C -0.940 176.342 177.300 -0.029 0.000 1.237 22 P CA -0.666 62.401 63.100 -0.054 0.000 0.793 22 P CB 0.833 32.488 31.700 -0.075 0.000 0.977 23 L N 2.163 123.359 121.223 -0.045 0.000 2.315 23 L HA 0.151 4.491 4.340 -0.000 0.000 0.283 23 L C 0.347 177.246 176.870 0.047 0.000 1.089 23 L CA 0.201 55.034 54.840 -0.011 0.000 0.833 23 L CB -0.076 41.940 42.059 -0.071 0.000 1.170 23 L HN 0.263 nan 8.230 nan 0.000 0.442 24 Q N 4.187 124.085 119.800 0.163 0.000 2.286 24 Q HA 0.345 4.685 4.340 -0.000 0.000 0.267 24 Q C -0.790 175.398 176.000 0.313 0.000 1.028 24 Q CA -0.078 55.922 55.803 0.329 0.000 0.901 24 Q CB 1.643 30.697 28.738 0.527 0.000 1.183 24 Q HN 0.606 nan 8.270 nan 0.000 0.392 25 V N 3.497 123.521 119.914 0.185 0.000 2.482 25 V HA 0.559 4.679 4.120 -0.000 0.000 0.295 25 V C -0.665 175.450 176.094 0.036 0.000 1.026 25 V CA -0.704 61.663 62.300 0.111 0.000 0.856 25 V CB 1.621 33.531 31.823 0.145 0.000 1.001 25 V HN 0.520 nan 8.190 nan 0.000 0.424 26 V N 3.861 123.703 119.914 -0.120 0.000 2.547 26 V HA 0.947 5.067 4.120 -0.000 0.000 0.299 26 V C 0.861 176.976 176.094 0.034 0.000 1.040 26 V CA -0.042 62.182 62.300 -0.126 0.000 0.913 26 V CB 1.166 32.672 31.823 -0.529 0.000 0.992 26 V HN 1.137 nan 8.190 nan 0.000 0.449 27 G N 1.830 110.722 108.800 0.153 0.000 2.432 27 G HA2 0.603 4.563 3.960 -0.000 0.000 0.257 27 G HA3 0.603 4.563 3.960 -0.000 0.000 0.257 27 G C -0.207 174.756 174.900 0.105 0.000 1.238 27 G CA 0.049 45.283 45.100 0.224 0.000 0.838 27 G HN 1.621 nan 8.290 nan 0.000 0.547 28 A N 1.650 124.515 122.820 0.074 0.000 2.374 28 A HA 0.568 4.888 4.320 -0.000 0.000 0.305 28 A C 0.684 178.290 177.584 0.036 0.000 1.053 28 A CA -0.685 51.382 52.037 0.049 0.000 0.726 28 A CB 1.160 20.173 19.000 0.022 0.000 1.229 28 A HN 1.179 nan 8.150 nan 0.000 0.431 29 I N 0.254 120.853 120.570 0.048 0.000 3.783 29 I HA 0.234 4.404 4.170 -0.000 0.000 0.310 29 I C 0.668 176.787 176.117 0.004 0.000 1.274 29 I CA 0.746 62.046 61.300 0.001 0.000 1.294 29 I CB 0.119 38.102 38.000 -0.028 0.000 1.051 29 I HN 0.497 nan 8.210 nan 0.000 0.435 30 T N -3.147 111.428 114.554 0.035 0.000 2.906 30 T HA 0.746 5.096 4.350 -0.000 0.000 0.295 30 T C 0.895 175.632 174.700 0.063 0.000 1.075 30 T CA -0.309 61.822 62.100 0.051 0.000 1.005 30 T CB 1.943 70.862 68.868 0.084 0.000 1.136 30 T HN 0.022 nan 8.240 nan 0.000 0.498 31 A N 0.689 123.553 122.820 0.073 0.000 1.892 31 A HA -0.084 4.236 4.320 -0.000 0.000 0.218 31 A C 1.949 179.595 177.584 0.104 0.000 1.188 31 A CA 1.968 54.054 52.037 0.080 0.000 0.631 31 A CB -1.538 17.512 19.000 0.083 0.000 0.822 31 A HN 0.980 nan 8.150 nan 0.000 0.447 32 Y N 0.527 120.841 120.300 0.024 0.000 2.181 32 Y HA -0.059 4.491 4.550 -0.000 0.000 0.288 32 Y C 2.666 178.576 175.900 0.017 0.000 1.146 32 Y CA 1.119 59.236 58.100 0.029 0.000 1.164 32 Y CB -0.574 37.900 38.460 0.023 0.000 0.982 32 Y HN 0.325 nan 8.280 nan 0.000 0.515 33 A N 0.610 123.431 122.820 0.001 0.000 1.917 33 A HA -0.231 4.089 4.320 -0.000 0.000 0.219 33 A C 2.453 179.973 177.584 -0.106 0.000 1.182 33 A CA 2.278 54.272 52.037 -0.072 0.000 0.633 33 A CB -1.575 17.438 19.000 0.022 0.000 0.819 33 A HN 0.621 nan 8.150 nan 0.000 0.448 34 A N -0.352 122.440 122.820 -0.047 0.000 1.877 34 A HA -0.186 4.133 4.320 -0.000 0.000 0.216 34 A C 2.105 179.669 177.584 -0.033 0.000 1.186 34 A CA 1.865 53.891 52.037 -0.019 0.000 0.620 34 A CB -0.513 18.498 19.000 0.019 0.000 0.822 34 A HN 0.549 nan 8.150 nan 0.000 0.443 35 K N -1.074 119.281 120.400 -0.075 0.000 2.074 35 K HA -0.190 4.130 4.320 -0.000 0.000 0.209 35 K C 2.115 178.672 176.600 -0.073 0.000 1.048 35 K CA 1.972 58.221 56.287 -0.064 0.000 0.926 35 K CB -0.325 32.128 32.500 -0.079 0.000 0.713 35 K HN 0.531 nan 8.250 nan 0.000 0.444 36 M N 0.043 119.489 119.600 -0.256 0.000 2.099 36 M HA -0.154 4.326 4.480 -0.000 0.000 0.262 36 M C 2.405 178.702 176.300 -0.006 0.000 1.067 36 M CA 1.541 56.700 55.300 -0.236 0.000 1.124 36 M CB -0.327 31.978 32.600 -0.491 0.000 1.353 36 M HN 0.226 nan 8.290 nan 0.000 0.410 37 A N 0.172 122.999 122.820 0.012 0.000 1.903 37 A HA -0.287 4.033 4.320 -0.000 0.000 0.219 37 A C 1.964 179.708 177.584 0.266 0.000 1.191 37 A CA 2.358 54.488 52.037 0.155 0.000 0.638 37 A CB -0.957 18.061 19.000 0.031 0.000 0.823 37 A HN 0.613 nan 8.150 nan 0.000 0.451 38 E N -0.437 119.857 120.200 0.157 0.000 2.047 38 E HA -0.086 4.264 4.350 -0.000 0.000 0.191 38 E C 2.171 178.852 176.600 0.135 0.000 0.987 38 E CA 1.016 57.506 56.400 0.150 0.000 0.799 38 E CB -0.297 29.466 29.700 0.105 0.000 0.752 38 E HN 0.538 nan 8.360 nan 0.000 0.449 39 A N 0.531 123.440 122.820 0.148 0.000 1.940 39 A HA -0.150 4.170 4.320 -0.000 0.000 0.219 39 A C 2.328 179.993 177.584 0.136 0.000 1.176 39 A CA 1.479 53.614 52.037 0.164 0.000 0.631 39 A CB -0.573 18.630 19.000 0.338 0.000 0.814 39 A HN 0.249 nan 8.150 nan 0.000 0.446 40 V N -1.198 118.806 119.914 0.150 0.000 3.141 40 V HA 0.166 4.285 4.120 -0.000 0.000 0.265 40 V C 1.877 177.928 176.094 -0.072 0.000 1.126 40 V CA 1.431 63.775 62.300 0.074 0.000 1.141 40 V CB -0.615 31.298 31.823 0.150 0.000 0.743 40 V HN 1.140 nan 8.190 nan 0.000 0.492 41 G N -1.032 107.753 108.800 -0.026 0.000 2.184 41 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.206 41 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.206 41 G C -0.026 174.795 174.900 -0.132 0.000 0.995 41 G CA -0.388 44.653 45.100 -0.098 0.000 0.651 41 G HN 0.347 nan 8.290 nan 0.000 0.511 42 F N 0.946 120.917 119.950 0.036 0.000 2.496 42 F HA 0.423 4.949 4.527 -0.000 0.000 0.344 42 F C 1.809 177.642 175.800 0.056 0.000 1.155 42 F CA 0.588 58.617 58.000 0.049 0.000 1.302 42 F CB 0.703 39.741 39.000 0.064 0.000 1.159 42 F HN -0.103 nan 8.300 nan 0.000 0.595 43 K N 1.130 121.693 120.400 0.273 0.000 2.361 43 K HA 0.457 4.777 4.320 -0.000 0.000 0.194 43 K C -0.114 176.607 176.600 0.202 0.000 1.032 43 K CA 0.290 56.683 56.287 0.176 0.000 1.048 43 K CB 0.452 33.016 32.500 0.107 0.000 0.842 43 K HN 0.622 nan 8.250 nan 0.000 0.526 44 A N 0.695 123.664 122.820 0.247 0.000 2.604 44 A HA 0.567 4.887 4.320 -0.000 0.000 0.295 44 A C -1.031 176.671 177.584 0.197 0.000 1.067 44 A CA -0.795 51.396 52.037 0.257 0.000 0.683 44 A CB 1.362 20.581 19.000 0.366 0.000 1.281 44 A HN -0.068 nan 8.150 nan 0.000 0.407 45 V N -1.599 118.421 119.914 0.177 0.000 3.141 45 V HA 0.903 5.023 4.120 -0.000 0.000 0.312 45 V C -1.000 175.218 176.094 0.208 0.000 1.157 45 V CA -0.921 61.461 62.300 0.138 0.000 1.041 45 V CB 1.674 33.550 31.823 0.088 0.000 1.071 45 V HN 1.395 nan 8.190 nan 0.000 0.441 46 Y N 1.816 122.138 120.300 0.037 0.000 2.442 46 Y HA 0.802 5.352 4.550 -0.000 0.000 0.344 46 Y C -1.223 174.712 175.900 0.060 0.000 0.976 46 Y CA -1.701 56.430 58.100 0.053 0.000 1.040 46 Y CB 2.106 40.610 38.460 0.073 0.000 1.228 46 Y HN 0.847 nan 8.280 nan 0.000 0.451 47 L N 5.780 126.696 121.223 -0.512 0.000 2.276 47 L HA 0.508 4.848 4.340 -0.000 0.000 0.286 47 L C -0.399 175.927 176.870 -0.906 0.000 1.024 47 L CA -0.096 54.445 54.840 -0.498 0.000 0.826 47 L CB 0.939 42.876 42.059 -0.204 0.000 1.211 47 L HN 0.639 nan 8.230 nan 0.000 0.422 48 S N 3.025 118.320 115.700 -0.675 0.000 2.523 48 S HA 0.437 4.907 4.470 -0.000 0.000 0.275 48 S C 1.409 175.912 174.600 -0.161 0.000 1.281 48 S CA 0.059 58.020 58.200 -0.399 0.000 1.050 48 S CB 1.145 64.351 63.200 0.011 0.000 0.937 48 S HN 0.913 nan 8.310 nan 0.000 0.492 49 G N 4.040 112.799 108.800 -0.069 0.000 2.421 49 G HA2 -0.085 3.875 3.960 -0.000 0.000 0.216 49 G HA3 -0.085 3.875 3.960 -0.000 0.000 0.216 49 G C 1.364 176.267 174.900 0.005 0.000 1.171 49 G CA 0.682 45.775 45.100 -0.012 0.000 0.775 49 G HN 0.932 nan 8.290 nan 0.000 0.543 50 G N 0.595 109.412 108.800 0.028 0.000 2.443 50 G HA2 0.124 4.084 3.960 -0.000 0.000 0.219 50 G HA3 0.124 4.084 3.960 -0.000 0.000 0.219 50 G C 1.700 176.569 174.900 -0.051 0.000 1.131 50 G CA 1.304 46.419 45.100 0.025 0.000 0.775 50 G HN 0.600 nan 8.290 nan 0.000 0.547 51 G N 0.735 109.482 108.800 -0.088 0.000 2.433 51 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.216 51 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.216 51 G C 1.775 176.512 174.900 -0.271 0.000 1.186 51 G CA 1.219 46.127 45.100 -0.320 0.000 0.779 51 G HN 0.283 nan 8.290 nan 0.000 0.543 52 V N 1.611 121.441 119.914 -0.140 0.000 2.287 52 V HA -0.184 3.936 4.120 -0.000 0.000 0.248 52 V C 3.335 179.384 176.094 -0.075 0.000 1.053 52 V CA 2.259 64.506 62.300 -0.089 0.000 1.027 52 V CB -0.926 30.879 31.823 -0.029 0.000 0.646 52 V HN 0.507 nan 8.190 nan 0.000 0.447 53 A N -0.271 122.517 122.820 -0.054 0.000 1.855 53 A HA -0.080 4.240 4.320 -0.000 0.000 0.215 53 A C 2.415 179.968 177.584 -0.051 0.000 1.191 53 A CA 2.179 54.199 52.037 -0.028 0.000 0.613 53 A CB -0.903 18.096 19.000 -0.001 0.000 0.829 53 A HN 0.564 nan 8.150 nan 0.000 0.442 54 A N 0.097 122.866 122.820 -0.086 0.000 1.855 54 A HA -0.164 4.156 4.320 -0.000 0.000 0.215 54 A C 2.019 179.542 177.584 -0.101 0.000 1.191 54 A CA 1.708 53.695 52.037 -0.084 0.000 0.613 54 A CB -0.593 18.353 19.000 -0.090 0.000 0.829 54 A HN 0.584 nan 8.150 nan 0.000 0.442 55 N N -0.065 118.527 118.700 -0.179 0.000 2.148 55 N HA -0.055 4.685 4.740 -0.000 0.000 0.186 55 N C 1.998 177.461 175.510 -0.078 0.000 1.031 55 N CA 1.599 54.565 53.050 -0.140 0.000 0.848 55 N CB -0.419 37.932 38.487 -0.226 0.000 1.005 55 N HN 0.408 nan 8.380 nan 0.000 0.427 56 S N 1.111 116.763 115.700 -0.081 0.000 2.406 56 S HA 0.121 4.591 4.470 -0.000 0.000 0.228 56 S C 2.062 176.641 174.600 -0.034 0.000 1.020 56 S CA 0.678 58.848 58.200 -0.049 0.000 0.965 56 S CB 0.068 63.239 63.200 -0.047 0.000 0.798 56 S HN 0.227 nan 8.310 nan 0.000 0.488 57 L N -0.426 120.777 121.223 -0.035 0.000 2.537 57 L HA 0.342 4.682 4.340 -0.000 0.000 0.224 57 L C 1.523 178.384 176.870 -0.016 0.000 1.065 57 L CA 0.412 55.239 54.840 -0.022 0.000 0.860 57 L CB -0.397 41.652 42.059 -0.015 0.000 1.086 57 L HN 0.450 nan 8.230 nan 0.000 0.482 58 G N 2.302 111.090 108.800 -0.020 0.000 2.182 58 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.248 58 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.248 58 G C -0.016 174.880 174.900 -0.006 0.000 1.042 58 G CA 0.510 45.603 45.100 -0.011 0.000 0.775 58 G HN 0.466 nan 8.290 nan 0.000 0.501 59 I N -3.231 117.334 120.570 -0.007 0.000 2.865 59 I HA 0.822 4.992 4.170 -0.000 0.000 0.302 59 I C -2.300 173.818 176.117 0.001 0.000 1.140 59 I CA -3.238 58.062 61.300 -0.000 0.000 1.021 59 I CB 2.307 40.309 38.000 0.004 0.000 1.233 59 I HN -0.081 nan 8.210 nan 0.000 0.427 60 P HA 0.010 nan 4.420 nan 0.000 0.271 60 P C -0.750 176.557 177.300 0.012 0.000 1.233 60 P CA 0.070 63.175 63.100 0.009 0.000 0.789 60 P CB 0.555 32.260 31.700 0.008 0.000 0.951 61 D N 1.115 121.524 120.400 0.016 0.000 2.688 61 D HA 0.119 4.758 4.640 -0.000 0.000 0.228 61 D C -0.141 176.165 176.300 0.010 0.000 1.116 61 D CA 0.003 54.013 54.000 0.017 0.000 1.023 61 D CB -1.110 39.705 40.800 0.024 0.000 1.100 61 D HN -0.012 nan 8.370 nan 0.000 0.487 62 L N 1.146 122.377 121.223 0.013 0.000 3.062 62 L HA 0.371 4.711 4.340 -0.000 0.000 0.255 62 L C 1.526 178.404 176.870 0.014 0.000 1.274 62 L CA -0.237 54.607 54.840 0.007 0.000 1.047 62 L CB 0.084 42.147 42.059 0.006 0.000 1.402 62 L HN 0.462 nan 8.230 nan 0.000 0.550 63 G N -0.003 108.806 108.800 0.016 0.000 2.283 63 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.280 63 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.280 63 G C 1.079 176.022 174.900 0.072 0.000 1.029 63 G CA 0.929 46.046 45.100 0.028 0.000 0.840 63 G HN 0.473 nan 8.290 nan 0.000 0.505 64 I N 0.325 120.940 120.570 0.074 0.000 2.494 64 I HA 0.055 4.225 4.170 -0.000 0.000 0.250 64 I C 2.017 178.200 176.117 0.111 0.000 1.112 64 I CA 0.737 62.084 61.300 0.078 0.000 1.438 64 I CB -0.346 37.682 38.000 0.047 0.000 1.111 64 I HN 0.418 nan 8.210 nan 0.000 0.431 65 S N 2.341 118.115 115.700 0.124 0.000 2.702 65 S HA -0.042 4.428 4.470 -0.000 0.000 0.314 65 S C 0.348 175.113 174.600 0.275 0.000 1.244 65 S CA 0.031 58.326 58.200 0.158 0.000 1.058 65 S CB -0.234 63.066 63.200 0.167 0.000 0.783 65 S HN 0.442 nan 8.310 nan 0.000 0.503 66 T N 3.262 117.861 114.554 0.076 0.000 2.944 66 T HA 0.365 4.715 4.350 -0.000 0.000 0.284 66 T C 1.376 175.684 174.700 -0.654 0.000 1.010 66 T CA -0.722 61.280 62.100 -0.164 0.000 1.025 66 T CB 1.126 69.898 68.868 -0.161 0.000 1.079 66 T HN 0.756 nan 8.240 nan 0.000 0.516 67 M N 0.490 119.220 119.600 -1.449 0.000 2.143 67 M HA -0.185 4.295 4.480 -0.000 0.000 0.258 67 M C 1.250 177.191 176.300 -0.599 0.000 1.071 67 M CA 2.055 56.482 55.300 -1.455 0.000 1.088 67 M CB -0.568 31.393 32.600 -1.066 0.000 1.360 67 M HN 0.697 nan 8.290 nan 0.000 0.404 68 D N 0.282 120.438 120.400 -0.408 0.000 2.178 68 D HA -0.149 4.491 4.640 -0.000 0.000 0.202 68 D C 1.484 177.669 176.300 -0.192 0.000 0.974 68 D CA 1.208 55.051 54.000 -0.261 0.000 0.841 68 D CB -0.266 40.419 40.800 -0.192 0.000 0.953 68 D HN 0.469 nan 8.370 nan 0.000 0.478 69 D N 0.562 120.862 120.400 -0.166 0.000 2.092 69 D HA -0.117 4.522 4.640 -0.000 0.000 0.193 69 D C 2.370 178.631 176.300 -0.064 0.000 0.994 69 D CA 0.644 54.589 54.000 -0.091 0.000 0.828 69 D CB -0.244 40.525 40.800 -0.051 0.000 0.963 69 D HN 0.078 nan 8.370 nan 0.000 0.450 70 V N 1.399 121.287 119.914 -0.044 0.000 2.407 70 V HA -0.200 3.920 4.120 -0.000 0.000 0.248 70 V C 2.731 178.867 176.094 0.069 0.000 1.055 70 V CA 0.971 63.316 62.300 0.075 0.000 1.049 70 V CB -0.508 31.446 31.823 0.220 0.000 0.662 70 V HN 0.201 nan 8.190 nan 0.000 0.455 71 L N -0.285 120.871 121.223 -0.112 0.000 2.012 71 L HA -0.197 4.142 4.340 -0.000 0.000 0.210 71 L C 2.552 179.315 176.870 -0.178 0.000 1.073 71 L CA 1.489 56.133 54.840 -0.327 0.000 0.748 71 L CB -0.570 41.211 42.059 -0.464 0.000 0.891 71 L HN 0.221 nan 8.230 nan 0.000 0.431 72 V N -0.105 119.734 119.914 -0.126 0.000 2.332 72 V HA -0.314 3.806 4.120 -0.000 0.000 0.248 72 V C 2.054 178.116 176.094 -0.053 0.000 1.055 72 V CA 2.076 64.323 62.300 -0.088 0.000 1.038 72 V CB -0.512 31.267 31.823 -0.074 0.000 0.651 72 V HN 0.451 nan 8.190 nan 0.000 0.450 73 D N 0.287 120.667 120.400 -0.034 0.000 2.117 73 D HA -0.082 4.557 4.640 -0.000 0.000 0.198 73 D C 2.210 178.514 176.300 0.006 0.000 0.982 73 D CA 1.537 55.529 54.000 -0.012 0.000 0.828 73 D CB -0.436 40.358 40.800 -0.010 0.000 0.967 73 D HN 0.421 nan 8.370 nan 0.000 0.464 74 A N 0.831 123.667 122.820 0.027 0.000 1.902 74 A HA -0.218 4.102 4.320 -0.000 0.000 0.217 74 A C 2.042 179.637 177.584 0.018 0.000 1.181 74 A CA 1.344 53.420 52.037 0.065 0.000 0.623 74 A CB -0.568 18.544 19.000 0.187 0.000 0.818 74 A HN 0.154 nan 8.150 nan 0.000 0.443 75 N N -0.385 118.294 118.700 -0.035 0.000 2.069 75 N HA -0.160 4.580 4.740 -0.000 0.000 0.191 75 N C 1.982 177.486 175.510 -0.011 0.000 1.031 75 N CA 1.515 54.541 53.050 -0.040 0.000 0.852 75 N CB -0.261 38.184 38.487 -0.069 0.000 1.018 75 N HN 0.507 nan 8.380 nan 0.000 0.423 76 R N 0.439 120.935 120.500 -0.007 0.000 2.081 76 R HA -0.011 4.329 4.340 -0.000 0.000 0.235 76 R C 2.345 178.659 176.300 0.024 0.000 1.131 76 R CA 0.926 57.031 56.100 0.007 0.000 0.960 76 R CB -0.208 30.095 30.300 0.006 0.000 0.856 76 R HN 0.259 nan 8.270 nan 0.000 0.436 77 I N 0.146 120.733 120.570 0.027 0.000 2.233 77 I HA -0.236 3.933 4.170 -0.000 0.000 0.243 77 I C 2.431 178.574 176.117 0.044 0.000 1.093 77 I CA 1.637 62.960 61.300 0.038 0.000 1.380 77 I CB -0.420 37.601 38.000 0.036 0.000 1.067 77 I HN 0.310 nan 8.210 nan 0.000 0.413 78 T N -1.845 112.735 114.554 0.044 0.000 2.962 78 T HA -0.068 4.282 4.350 -0.000 0.000 0.270 78 T C 1.629 176.354 174.700 0.041 0.000 1.088 78 T CA 0.967 63.097 62.100 0.049 0.000 1.127 78 T CB -0.426 68.473 68.868 0.053 0.000 0.883 78 T HN 0.175 nan 8.240 nan 0.000 0.493 79 N N 1.925 120.644 118.700 0.032 0.000 2.309 79 N HA 0.159 4.899 4.740 -0.000 0.000 0.182 79 N C 1.852 177.388 175.510 0.044 0.000 1.018 79 N CA 1.237 54.305 53.050 0.031 0.000 0.876 79 N CB -0.379 38.121 38.487 0.021 0.000 0.972 79 N HN 0.665 nan 8.380 nan 0.000 0.434 80 A N -1.124 121.727 122.820 0.052 0.000 2.140 80 A HA 0.146 4.466 4.320 -0.000 0.000 0.209 80 A C 1.088 178.712 177.584 0.066 0.000 1.181 80 A CA 0.483 52.559 52.037 0.066 0.000 0.824 80 A CB 0.226 19.269 19.000 0.073 0.000 0.879 80 A HN 0.235 nan 8.150 nan 0.000 0.480 81 T N -0.647 113.943 114.554 0.060 0.000 2.916 81 T HA 0.363 4.713 4.350 -0.000 0.000 0.292 81 T C -0.180 174.558 174.700 0.063 0.000 1.055 81 T CA -0.300 61.838 62.100 0.063 0.000 1.009 81 T CB 0.991 69.898 68.868 0.065 0.000 1.118 81 T HN 0.305 nan 8.240 nan 0.000 0.497 82 N N 3.036 121.776 118.700 0.065 0.000 2.214 82 N HA 0.153 4.893 4.740 -0.000 0.000 0.214 82 N C 0.212 175.771 175.510 0.082 0.000 1.132 82 N CA -0.309 52.781 53.050 0.066 0.000 0.856 82 N CB 0.414 38.933 38.487 0.053 0.000 1.020 82 N HN 0.447 nan 8.380 nan 0.000 0.509 83 L N 2.102 123.382 121.223 0.094 0.000 2.417 83 L HA 0.313 4.653 4.340 -0.000 0.000 0.268 83 L C -1.918 175.030 176.870 0.130 0.000 1.158 83 L CA -1.671 53.240 54.840 0.119 0.000 0.819 83 L CB 0.141 42.279 42.059 0.131 0.000 1.112 83 L HN -0.117 nan 8.230 nan 0.000 0.458 84 P HA 0.177 nan 4.420 nan 0.000 0.276 84 P C -1.030 176.350 177.300 0.133 0.000 1.230 84 P CA -0.420 62.782 63.100 0.171 0.000 0.776 84 P CB 1.537 33.411 31.700 0.289 0.000 0.888 85 L N 4.321 125.580 121.223 0.060 0.000 2.329 85 L HA 0.575 4.915 4.340 -0.000 0.000 0.279 85 L C -1.127 175.704 176.870 -0.064 0.000 1.014 85 L CA -0.966 53.898 54.840 0.038 0.000 0.814 85 L CB 1.513 43.611 42.059 0.065 0.000 1.257 85 L HN 0.199 nan 8.230 nan 0.000 0.424 86 L N 5.834 127.044 121.223 -0.022 0.000 2.317 86 L HA 0.783 5.123 4.340 -0.000 0.000 0.281 86 L C -1.276 175.659 176.870 0.108 0.000 1.024 86 L CA -0.310 54.507 54.840 -0.039 0.000 0.810 86 L CB 1.903 43.969 42.059 0.013 0.000 1.240 86 L HN 0.435 nan 8.230 nan 0.000 0.427 87 V N 3.698 123.608 119.914 -0.005 0.000 2.588 87 V HA 0.315 4.435 4.120 -0.000 0.000 0.304 87 V C -0.923 174.993 176.094 -0.296 0.000 1.042 87 V CA -0.755 61.453 62.300 -0.153 0.000 0.877 87 V CB 1.790 33.500 31.823 -0.188 0.000 0.996 87 V HN 0.823 nan 8.190 nan 0.000 0.425 88 D N 3.884 124.067 120.400 -0.361 0.000 2.338 88 D HA 0.264 4.904 4.640 -0.000 0.000 0.255 88 D C 0.773 176.835 176.300 -0.398 0.000 1.237 88 D CA -0.074 53.579 54.000 -0.579 0.000 0.883 88 D CB 0.703 41.377 40.800 -0.210 0.000 1.087 88 D HN 0.616 nan 8.370 nan 0.000 0.485 89 I N -0.374 119.905 120.570 -0.486 0.000 3.877 89 I HA 0.303 4.473 4.170 -0.000 0.000 0.332 89 I C 0.111 175.774 176.117 -0.758 0.000 1.525 89 I CA -0.627 60.444 61.300 -0.381 0.000 1.146 89 I CB -0.025 37.825 38.000 -0.250 0.000 1.137 89 I HN 0.179 nan 8.210 nan 0.000 0.424 90 D N 2.435 122.488 120.400 -0.580 0.000 3.740 90 D HA -0.308 4.332 4.640 -0.000 0.000 0.147 90 D C 1.294 177.299 176.300 -0.491 0.000 0.885 90 D CA 3.043 56.715 54.000 -0.546 0.000 1.051 90 D CB -0.894 39.479 40.800 -0.712 0.000 0.480 90 D HN 0.541 nan 8.370 nan 0.000 0.469 91 T N -2.125 112.098 114.554 -0.550 0.000 3.086 91 T HA 0.472 4.822 4.350 -0.000 0.000 0.250 91 T C 1.380 175.882 174.700 -0.330 0.000 1.074 91 T CA 1.042 62.925 62.100 -0.362 0.000 0.988 91 T CB 0.580 69.284 68.868 -0.272 0.000 0.988 91 T HN 1.189 nan 8.240 nan 0.000 0.530 92 G N 1.088 109.595 108.800 -0.487 0.000 2.176 92 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.232 92 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.232 92 G C 0.264 175.277 174.900 0.188 0.000 0.986 92 G CA -0.271 44.757 45.100 -0.121 0.000 0.643 92 G HN 0.473 nan 8.290 nan 0.000 0.522 93 W N -0.736 120.564 121.300 -0.001 0.000 5.158 93 W HA 0.004 4.664 4.660 -0.000 0.000 0.393 93 W C 1.085 177.617 176.519 0.021 0.000 1.508 93 W CA 1.417 58.770 57.345 0.015 0.000 0.901 93 W CB -1.946 27.534 29.460 0.033 0.000 2.676 93 W HN 2.017 nan 8.180 nan 0.000 1.392 94 G N -0.986 107.887 108.800 0.122 0.000 2.293 94 G HA2 0.370 4.330 3.960 -0.000 0.000 0.282 94 G HA3 0.370 4.330 3.960 -0.000 0.000 0.282 94 G C 0.223 175.146 174.900 0.038 0.000 1.299 94 G CA -0.196 44.959 45.100 0.090 0.000 1.018 94 G HN 0.678 nan 8.290 nan 0.000 0.478 95 G N -0.831 107.984 108.800 0.025 0.000 2.529 95 G HA2 0.575 4.535 3.960 -0.000 0.000 0.277 95 G HA3 0.575 4.535 3.960 -0.000 0.000 0.277 95 G C 1.640 176.494 174.900 -0.076 0.000 1.383 95 G CA 1.315 46.384 45.100 -0.052 0.000 1.050 95 G HN 1.947 nan 8.290 nan 0.000 0.526 96 A N -1.214 121.473 122.820 -0.221 0.000 1.972 96 A HA 0.055 4.375 4.320 -0.000 0.000 0.219 96 A C 2.080 179.622 177.584 -0.071 0.000 1.169 96 A CA 1.570 53.486 52.037 -0.201 0.000 0.635 96 A CB -0.478 18.327 19.000 -0.326 0.000 0.810 96 A HN 0.438 nan 8.150 nan 0.000 0.446 97 F N 0.575 120.546 119.950 0.035 0.000 2.186 97 F HA -0.098 4.428 4.527 -0.000 0.000 0.299 97 F C 2.254 178.083 175.800 0.049 0.000 1.090 97 F CA 0.986 59.007 58.000 0.036 0.000 1.307 97 F CB -0.954 38.063 39.000 0.029 0.000 1.019 97 F HN 0.339 nan 8.300 nan 0.000 0.489 98 N N 0.280 119.117 118.700 0.228 0.000 2.207 98 N HA -0.054 4.685 4.740 -0.000 0.000 0.182 98 N C 1.994 177.614 175.510 0.183 0.000 1.020 98 N CA 0.928 54.093 53.050 0.191 0.000 0.858 98 N CB -0.112 38.486 38.487 0.184 0.000 0.991 98 N HN 0.202 nan 8.380 nan 0.000 0.427 99 I N 1.865 122.520 120.570 0.142 0.000 2.151 99 I HA -0.296 3.874 4.170 -0.000 0.000 0.243 99 I C 2.636 178.835 176.117 0.138 0.000 1.080 99 I CA 1.131 62.507 61.300 0.127 0.000 1.339 99 I CB -0.418 37.617 38.000 0.059 0.000 1.039 99 I HN 0.120 nan 8.210 nan 0.000 0.409 100 A N 0.677 123.574 122.820 0.128 0.000 1.877 100 A HA -0.269 4.050 4.320 -0.000 0.000 0.216 100 A C 2.398 180.049 177.584 0.113 0.000 1.186 100 A CA 2.062 54.171 52.037 0.119 0.000 0.620 100 A CB -0.678 18.400 19.000 0.131 0.000 0.822 100 A HN 0.354 nan 8.150 nan 0.000 0.443 101 R N -0.691 119.881 120.500 0.121 0.000 2.091 101 R HA -0.119 4.221 4.340 -0.000 0.000 0.238 101 R C 2.200 178.567 176.300 0.112 0.000 1.136 101 R CA 2.236 58.390 56.100 0.090 0.000 0.959 101 R CB -0.737 29.610 30.300 0.079 0.000 0.856 101 R HN 0.516 nan 8.270 nan 0.000 0.437 102 T N 1.386 116.053 114.554 0.187 0.000 2.652 102 T HA -0.148 4.202 4.350 -0.000 0.000 0.267 102 T C 1.789 176.691 174.700 0.336 0.000 1.039 102 T CA 1.514 63.801 62.100 0.312 0.000 1.153 102 T CB -0.169 68.943 68.868 0.406 0.000 0.863 102 T HN 0.129 nan 8.240 nan 0.000 0.428 103 I N 1.161 121.863 120.570 0.221 0.000 2.179 103 I HA -0.155 4.014 4.170 -0.000 0.000 0.242 103 I C 2.711 178.847 176.117 0.032 0.000 1.088 103 I CA 1.510 62.910 61.300 0.167 0.000 1.357 103 I CB -0.796 37.289 38.000 0.141 0.000 1.051 103 I HN 0.262 nan 8.210 nan 0.000 0.409 104 R N 0.243 120.753 120.500 0.017 0.000 2.091 104 R HA -0.131 4.208 4.340 -0.000 0.000 0.238 104 R C 2.530 178.793 176.300 -0.061 0.000 1.136 104 R CA 1.633 57.704 56.100 -0.048 0.000 0.959 104 R CB -0.334 29.951 30.300 -0.025 0.000 0.856 104 R HN 0.276 nan 8.270 nan 0.000 0.437 105 S N 0.389 116.074 115.700 -0.025 0.000 2.356 105 S HA -0.107 4.363 4.470 -0.000 0.000 0.223 105 S C 1.602 176.088 174.600 -0.192 0.000 1.032 105 S CA 1.366 59.487 58.200 -0.131 0.000 1.005 105 S CB -0.211 62.875 63.200 -0.190 0.000 0.867 105 S HN 0.211 nan 8.310 nan 0.000 0.449 106 F N 0.852 120.775 119.950 -0.045 0.000 2.456 106 F HA 0.154 4.681 4.527 -0.000 0.000 0.298 106 F C 1.866 177.628 175.800 -0.062 0.000 1.104 106 F CA 0.258 58.257 58.000 -0.001 0.000 1.435 106 F CB -0.365 38.704 39.000 0.114 0.000 1.078 106 F HN 0.147 nan 8.300 nan 0.000 0.546 107 I N 0.203 120.692 120.570 -0.135 0.000 2.142 107 I HA -0.322 3.848 4.170 -0.000 0.000 0.240 107 I C 2.524 178.568 176.117 -0.123 0.000 1.078 107 I CA 1.494 62.596 61.300 -0.330 0.000 1.343 107 I CB -0.358 37.326 38.000 -0.527 0.000 1.046 107 I HN -0.022 nan 8.210 nan 0.000 0.405 108 K N 0.963 121.295 120.400 -0.114 0.000 2.152 108 K HA -0.162 4.157 4.320 -0.000 0.000 0.206 108 K C 1.869 178.426 176.600 -0.071 0.000 1.048 108 K CA 1.375 57.610 56.287 -0.086 0.000 0.933 108 K CB -0.086 32.357 32.500 -0.096 0.000 0.721 108 K HN 0.351 nan 8.250 nan 0.000 0.447 109 A N -0.015 122.755 122.820 -0.083 0.000 2.235 109 A HA 0.152 4.472 4.320 -0.000 0.000 0.208 109 A C 1.257 178.845 177.584 0.007 0.000 1.172 109 A CA 0.876 52.869 52.037 -0.073 0.000 0.786 109 A CB -0.438 18.466 19.000 -0.160 0.000 0.804 109 A HN 0.533 nan 8.150 nan 0.000 0.479 110 G N -1.536 107.287 108.800 0.037 0.000 2.132 110 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.234 110 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.234 110 G C 0.176 175.156 174.900 0.133 0.000 0.989 110 G CA 0.098 45.242 45.100 0.073 0.000 0.676 110 G HN 0.694 nan 8.290 nan 0.000 0.522 111 V N 0.351 120.388 119.914 0.205 0.000 2.715 111 V HA 0.494 4.614 4.120 -0.000 0.000 0.299 111 V C 1.914 178.175 176.094 0.278 0.000 1.054 111 V CA 1.117 63.570 62.300 0.254 0.000 1.077 111 V CB 1.394 33.440 31.823 0.371 0.000 0.972 111 V HN 0.515 nan 8.190 nan 0.000 0.484 112 G N 2.697 111.553 108.800 0.093 0.000 2.426 112 G HA2 0.424 4.383 3.960 -0.000 0.000 0.214 112 G HA3 0.424 4.383 3.960 -0.000 0.000 0.214 112 G C 0.334 175.065 174.900 -0.282 0.000 1.156 112 G CA 0.877 45.977 45.100 0.001 0.000 0.802 112 G HN 1.130 nan 8.290 nan 0.000 0.534 113 A N -1.832 120.700 122.820 -0.480 0.000 2.601 113 A HA 0.680 5.000 4.320 -0.000 0.000 0.291 113 A C -1.959 175.353 177.584 -0.454 0.000 1.075 113 A CA -0.360 51.256 52.037 -0.701 0.000 0.671 113 A CB 1.517 19.949 19.000 -0.946 0.000 1.277 113 A HN 0.621 nan 8.150 nan 0.000 0.417 114 V N 1.401 121.085 119.914 -0.384 0.000 2.891 114 V HA 0.564 4.684 4.120 -0.000 0.000 0.304 114 V C -1.391 174.653 176.094 -0.084 0.000 1.171 114 V CA -0.413 61.757 62.300 -0.216 0.000 0.943 114 V CB 2.395 34.124 31.823 -0.156 0.000 1.037 114 V HN 1.384 nan 8.190 nan 0.000 0.427 115 H N 3.583 122.607 119.070 -0.076 0.000 2.489 115 H HA 0.812 5.367 4.556 -0.000 0.000 0.343 115 H C -1.362 173.895 175.328 -0.119 0.000 1.086 115 H CA -0.777 55.236 56.048 -0.058 0.000 1.198 115 H CB 1.368 31.147 29.762 0.028 0.000 1.490 115 H HN 0.528 nan 8.280 nan 0.000 0.504 116 L N 3.441 124.648 121.223 -0.026 0.000 2.322 116 L HA 0.380 4.720 4.340 -0.000 0.000 0.279 116 L C -0.187 176.613 176.870 -0.116 0.000 1.036 116 L CA -0.633 54.137 54.840 -0.118 0.000 0.807 116 L CB 1.547 43.534 42.059 -0.121 0.000 1.226 116 L HN 0.911 nan 8.230 nan 0.000 0.433 117 E N 0.544 120.647 120.200 -0.162 0.000 2.334 117 E HA 0.353 4.703 4.350 -0.000 0.000 0.256 117 E C -1.250 175.247 176.600 -0.171 0.000 0.958 117 E CA -0.769 55.530 56.400 -0.167 0.000 0.821 117 E CB 1.239 30.841 29.700 -0.164 0.000 1.269 117 E HN 0.494 nan 8.360 nan 0.000 0.413 118 D N -0.146 120.174 120.400 -0.133 0.000 2.788 118 D HA 0.059 4.699 4.640 -0.000 0.000 0.289 118 D C -0.392 175.872 176.300 -0.060 0.000 1.340 118 D CA -0.469 53.470 54.000 -0.100 0.000 0.831 118 D CB 0.143 40.904 40.800 -0.064 0.000 1.103 118 D HN 0.198 nan 8.370 nan 0.000 0.476 119 Q N 0.176 119.929 119.800 -0.078 0.000 2.382 119 Q HA 0.238 4.578 4.340 -0.000 0.000 0.229 119 Q C 0.315 176.285 176.000 -0.050 0.000 1.006 119 Q CA -0.720 55.049 55.803 -0.056 0.000 0.916 119 Q CB 2.003 30.699 28.738 -0.070 0.000 1.235 119 Q HN 0.062 nan 8.270 nan 0.000 0.512 120 V N 1.837 121.737 119.914 -0.024 0.000 2.720 120 V HA -0.067 4.053 4.120 -0.000 0.000 0.307 120 V C 1.444 177.522 176.094 -0.027 0.000 1.071 120 V CA 1.305 63.598 62.300 -0.012 0.000 1.199 120 V CB 0.652 32.488 31.823 0.021 0.000 0.900 120 V HN 0.971 nan 8.190 nan 0.000 0.494 121 G N 4.365 113.147 108.800 -0.030 0.000 2.609 121 G HA2 -0.046 3.914 3.960 -0.000 0.000 0.167 121 G HA3 -0.046 3.914 3.960 -0.000 0.000 0.167 121 G C 0.315 175.203 174.900 -0.020 0.000 1.668 121 G CA 0.684 45.761 45.100 -0.038 0.000 0.886 121 G HN 0.879 nan 8.290 nan 0.000 0.378 122 Q N -0.874 118.923 119.800 -0.006 0.000 2.235 122 Q HA 0.733 5.073 4.340 -0.000 0.000 0.256 122 Q C -0.567 175.437 176.000 0.007 0.000 0.951 122 Q CA -0.836 54.974 55.803 0.012 0.000 0.890 122 Q CB 2.108 30.858 28.738 0.020 0.000 1.279 122 Q HN 0.269 nan 8.270 nan 0.000 0.444 123 K N 0.814 121.229 120.400 0.024 0.000 2.307 123 K HA 0.474 4.794 4.320 -0.000 0.000 0.239 123 K C -0.819 175.758 176.600 -0.038 0.000 1.083 123 K CA -0.994 55.270 56.287 -0.038 0.000 0.913 123 K CB 1.217 33.672 32.500 -0.076 0.000 1.322 123 K HN 0.664 nan 8.250 nan 0.000 0.514 124 R N 0.067 120.497 120.500 -0.117 0.000 2.547 124 R HA -0.175 4.165 4.340 -0.000 0.000 0.269 124 R C 1.305 177.617 176.300 0.019 0.000 0.968 124 R CA 0.593 56.659 56.100 -0.058 0.000 1.101 124 R CB -0.256 29.990 30.300 -0.090 0.000 0.898 124 R HN 0.809 nan 8.270 nan 0.000 0.416 125 C N 2.452 121.764 119.300 0.019 0.000 2.401 125 C HA -0.101 4.359 4.460 -0.000 0.000 0.276 125 C C 2.178 177.198 174.990 0.050 0.000 1.233 125 C CA 1.419 60.457 59.018 0.033 0.000 1.753 125 C CB -1.256 26.498 27.740 0.022 0.000 2.029 125 C HN 0.936 nan 8.230 nan 0.000 0.478 126 G N -1.539 107.293 108.800 0.054 0.000 3.141 126 G HA2 0.142 4.102 3.960 -0.000 0.000 0.218 126 G HA3 0.142 4.102 3.960 -0.000 0.000 0.218 126 G C 0.518 175.485 174.900 0.112 0.000 1.170 126 G CA -0.179 44.960 45.100 0.066 0.000 0.769 126 G HN 0.863 nan 8.290 nan 0.000 0.546 127 H N 0.518 119.590 119.070 0.003 0.000 2.948 127 H HA 0.202 4.758 4.556 -0.000 0.000 0.351 127 H C 0.147 175.476 175.328 0.002 0.000 1.079 127 H CA -0.028 56.021 56.048 0.002 0.000 1.407 127 H CB 0.760 30.522 29.762 0.000 0.000 1.373 127 H HN 0.071 nan 8.280 nan 0.000 0.605 128 R N 3.164 123.506 120.500 -0.263 0.000 2.486 128 R HA 0.213 4.553 4.340 -0.000 0.000 0.286 128 R C -2.263 173.879 176.300 -0.264 0.000 0.999 128 R CA -1.753 54.226 56.100 -0.202 0.000 0.993 128 R CB 0.734 30.952 30.300 -0.137 0.000 1.084 128 R HN 0.541 nan 8.270 nan 0.000 0.487 129 P HA 0.065 nan 4.420 nan 0.000 0.257 129 P C -0.869 176.365 177.300 -0.111 0.000 1.227 129 P CA 0.210 63.248 63.100 -0.103 0.000 0.981 129 P CB 0.408 32.075 31.700 -0.055 0.000 1.044 130 G N 1.747 110.466 108.800 -0.134 0.000 2.682 130 G HA2 0.344 4.304 3.960 -0.000 0.000 0.300 130 G HA3 0.344 4.304 3.960 -0.000 0.000 0.300 130 G C -0.683 174.181 174.900 -0.059 0.000 1.391 130 G CA -0.710 44.331 45.100 -0.099 0.000 0.990 130 G HN 0.137 nan 8.290 nan 0.000 0.501 131 K N 1.225 121.604 120.400 -0.034 0.000 2.997 131 K HA 0.105 4.425 4.320 -0.000 0.000 0.249 131 K C 0.335 176.929 176.600 -0.010 0.000 1.284 131 K CA -0.163 56.111 56.287 -0.023 0.000 1.245 131 K CB 0.558 33.046 32.500 -0.020 0.000 1.670 131 K HN 0.650 nan 8.250 nan 0.000 0.385 132 E N 0.605 120.806 120.200 0.001 0.000 2.398 132 E HA 0.005 4.355 4.350 -0.000 0.000 0.263 132 E C -0.630 175.976 176.600 0.009 0.000 1.046 132 E CA -0.252 56.157 56.400 0.015 0.000 0.908 132 E CB 0.779 30.503 29.700 0.040 0.000 0.963 132 E HN 0.281 nan 8.360 nan 0.000 0.431 133 C N 3.327 122.636 119.300 0.014 0.000 2.443 133 C HA 0.389 4.849 4.460 -0.000 0.000 0.369 133 C C 0.034 175.034 174.990 0.017 0.000 1.241 133 C CA -0.794 58.233 59.018 0.016 0.000 2.413 133 C CB 0.479 28.236 27.740 0.029 0.000 2.451 133 C HN 0.573 nan 8.230 nan 0.000 0.595 134 V N 1.187 121.111 119.914 0.017 0.000 2.863 134 V HA 0.482 4.602 4.120 -0.000 0.000 0.307 134 V C -2.471 173.644 176.094 0.034 0.000 1.061 134 V CA -2.116 60.193 62.300 0.016 0.000 1.024 134 V CB -0.036 31.788 31.823 0.001 0.000 1.049 134 V HN 0.775 nan 8.190 nan 0.000 0.471 135 P HA 0.016 nan 4.420 nan 0.000 0.261 135 P C 0.923 178.259 177.300 0.061 0.000 1.165 135 P CA 0.979 64.098 63.100 0.032 0.000 0.759 135 P CB 0.399 32.110 31.700 0.020 0.000 0.772 136 A N 4.349 127.210 122.820 0.069 0.000 2.054 136 A HA -0.201 4.119 4.320 -0.000 0.000 0.223 136 A C 2.246 179.917 177.584 0.144 0.000 1.169 136 A CA 2.308 54.413 52.037 0.113 0.000 0.655 136 A CB -1.391 17.625 19.000 0.026 0.000 0.812 136 A HN 0.648 nan 8.150 nan 0.000 0.462 137 G N -1.178 107.670 108.800 0.079 0.000 2.453 137 G HA2 -0.025 3.935 3.960 -0.000 0.000 0.215 137 G HA3 -0.025 3.935 3.960 -0.000 0.000 0.215 137 G C 1.353 176.285 174.900 0.053 0.000 1.147 137 G CA 0.989 46.127 45.100 0.063 0.000 0.802 137 G HN 0.524 nan 8.290 nan 0.000 0.535 138 E N 0.239 120.462 120.200 0.039 0.000 2.160 138 E HA -0.128 4.222 4.350 -0.000 0.000 0.195 138 E C 2.235 178.834 176.600 -0.002 0.000 0.991 138 E CA 0.958 57.364 56.400 0.010 0.000 0.810 138 E CB -0.228 29.473 29.700 0.001 0.000 0.742 138 E HN 0.316 nan 8.360 nan 0.000 0.466 139 M N -0.848 118.766 119.600 0.024 0.000 2.288 139 M HA 0.007 4.487 4.480 -0.000 0.000 0.266 139 M C 1.795 178.068 176.300 -0.045 0.000 1.072 139 M CA 0.872 56.135 55.300 -0.062 0.000 1.132 139 M CB -0.111 32.404 32.600 -0.141 0.000 1.386 139 M HN 0.060 nan 8.290 nan 0.000 0.432 140 V N 0.470 120.434 119.914 0.083 0.000 2.427 140 V HA -0.259 3.861 4.120 -0.000 0.000 0.248 140 V C 1.827 177.938 176.094 0.028 0.000 1.051 140 V CA 1.913 64.269 62.300 0.092 0.000 1.048 140 V CB -0.889 31.011 31.823 0.128 0.000 0.666 140 V HN 0.374 nan 8.190 nan 0.000 0.456 141 D N -0.024 120.381 120.400 0.009 0.000 2.104 141 D HA -0.166 4.473 4.640 -0.000 0.000 0.194 141 D C 2.418 178.700 176.300 -0.029 0.000 0.994 141 D CA 1.365 55.356 54.000 -0.014 0.000 0.830 141 D CB -0.252 40.532 40.800 -0.027 0.000 0.959 141 D HN 0.363 nan 8.370 nan 0.000 0.452 142 R N 0.019 120.491 120.500 -0.046 0.000 2.073 142 R HA -0.048 4.292 4.340 -0.000 0.000 0.234 142 R C 2.595 178.869 176.300 -0.043 0.000 1.134 142 R CA 0.788 56.853 56.100 -0.057 0.000 0.952 142 R CB -0.366 29.882 30.300 -0.088 0.000 0.850 142 R HN 0.237 nan 8.270 nan 0.000 0.433 143 I N 1.031 121.570 120.570 -0.052 0.000 2.163 143 I HA -0.327 3.843 4.170 -0.000 0.000 0.243 143 I C 2.364 178.487 176.117 0.011 0.000 1.085 143 I CA 1.493 62.777 61.300 -0.026 0.000 1.347 143 I CB -0.268 37.714 38.000 -0.030 0.000 1.044 143 I HN 0.137 nan 8.210 nan 0.000 0.408 144 K N 0.712 121.121 120.400 0.014 0.000 2.063 144 K HA -0.214 4.106 4.320 -0.000 0.000 0.208 144 K C 2.265 178.880 176.600 0.025 0.000 1.048 144 K CA 1.631 57.933 56.287 0.024 0.000 0.928 144 K CB -0.309 32.203 32.500 0.020 0.000 0.713 144 K HN 0.358 nan 8.250 nan 0.000 0.442 145 A N 1.484 124.311 122.820 0.012 0.000 1.883 145 A HA -0.180 4.140 4.320 -0.000 0.000 0.217 145 A C 2.369 179.980 177.584 0.045 0.000 1.186 145 A CA 2.068 54.116 52.037 0.018 0.000 0.624 145 A CB -0.711 18.285 19.000 -0.006 0.000 0.822 145 A HN 0.373 nan 8.150 nan 0.000 0.444 146 A N -0.618 122.230 122.820 0.047 0.000 1.858 146 A HA -0.031 4.289 4.320 -0.000 0.000 0.216 146 A C 2.231 179.872 177.584 0.095 0.000 1.190 146 A CA 1.930 54.014 52.037 0.077 0.000 0.617 146 A CB -1.106 17.935 19.000 0.068 0.000 0.827 146 A HN 0.469 nan 8.150 nan 0.000 0.443 147 V N 1.093 121.056 119.914 0.081 0.000 2.407 147 V HA -0.246 3.874 4.120 -0.000 0.000 0.248 147 V C 2.426 178.567 176.094 0.078 0.000 1.055 147 V CA 2.274 64.628 62.300 0.089 0.000 1.049 147 V CB -0.763 31.105 31.823 0.075 0.000 0.662 147 V HN 0.751 nan 8.190 nan 0.000 0.455 148 D N 0.734 121.172 120.400 0.064 0.000 2.117 148 D HA -0.151 4.488 4.640 -0.000 0.000 0.198 148 D C 2.087 178.421 176.300 0.058 0.000 0.982 148 D CA 1.611 55.645 54.000 0.057 0.000 0.828 148 D CB 0.186 41.017 40.800 0.051 0.000 0.967 148 D HN 0.406 nan 8.370 nan 0.000 0.464 149 A N 0.941 123.799 122.820 0.064 0.000 2.067 149 A HA -0.095 4.225 4.320 -0.000 0.000 0.219 149 A C 1.616 179.223 177.584 0.038 0.000 1.158 149 A CA 0.098 52.169 52.037 0.056 0.000 0.661 149 A CB -0.454 18.587 19.000 0.068 0.000 0.801 149 A HN 0.164 nan 8.150 nan 0.000 0.452 150 R N 1.342 121.878 120.500 0.059 0.000 2.458 150 R HA 0.043 4.383 4.340 -0.000 0.000 0.303 150 R C 1.094 177.412 176.300 0.031 0.000 1.013 150 R CA 1.017 57.149 56.100 0.054 0.000 1.026 150 R CB 0.373 30.761 30.300 0.147 0.000 0.948 150 R HN 0.446 nan 8.270 nan 0.000 0.417 151 T N -0.237 114.307 114.554 -0.015 0.000 3.054 151 T HA -0.021 4.328 4.350 -0.000 0.000 0.259 151 T C 0.259 174.969 174.700 0.016 0.000 1.092 151 T CA 0.403 62.499 62.100 -0.007 0.000 1.121 151 T CB 0.168 69.014 68.868 -0.036 0.000 0.912 151 T HN 0.647 nan 8.240 nan 0.000 0.489 152 D N -0.056 120.365 120.400 0.035 0.000 2.602 152 D HA 0.291 4.931 4.640 -0.000 0.000 0.245 152 D C 0.499 176.880 176.300 0.134 0.000 1.325 152 D CA -0.555 53.487 54.000 0.071 0.000 0.952 152 D CB 1.735 42.571 40.800 0.059 0.000 1.317 152 D HN 0.062 nan 8.370 nan 0.000 0.577 153 E N 0.950 121.219 120.200 0.115 0.000 2.267 153 E HA -0.178 4.172 4.350 -0.000 0.000 0.197 153 E C 1.835 178.526 176.600 0.152 0.000 0.998 153 E CA 1.616 58.093 56.400 0.128 0.000 0.830 153 E CB 0.005 29.760 29.700 0.092 0.000 0.751 153 E HN 0.724 nan 8.360 nan 0.000 0.491 154 T N -0.673 113.974 114.554 0.154 0.000 2.881 154 T HA -0.191 4.158 4.350 -0.000 0.000 0.270 154 T C 0.651 175.476 174.700 0.208 0.000 1.068 154 T CA 0.084 62.279 62.100 0.158 0.000 1.131 154 T CB -0.458 68.493 68.868 0.137 0.000 0.871 154 T HN 0.061 nan 8.240 nan 0.000 0.479 155 F N 2.854 122.853 119.950 0.081 0.000 2.602 155 F HA 0.374 4.901 4.527 -0.000 0.000 0.385 155 F C -0.156 175.697 175.800 0.087 0.000 1.063 155 F CA -0.954 57.093 58.000 0.079 0.000 1.233 155 F CB 0.435 39.474 39.000 0.065 0.000 1.067 155 F HN -0.106 nan 8.300 nan 0.000 0.564 156 V N 8.566 128.197 119.914 -0.472 0.000 2.383 156 V HA 0.262 4.382 4.120 -0.000 0.000 0.275 156 V C 0.164 176.033 176.094 -0.375 0.000 1.036 156 V CA -0.635 61.517 62.300 -0.247 0.000 0.889 156 V CB 1.192 33.007 31.823 -0.014 0.000 0.985 156 V HN 0.503 nan 8.190 nan 0.000 0.459 157 I N 6.010 126.502 120.570 -0.130 0.000 2.312 157 I HA 0.444 4.614 4.170 -0.000 0.000 0.290 157 I C -0.010 176.108 176.117 0.002 0.000 1.008 157 I CA 0.084 61.347 61.300 -0.063 0.000 1.226 157 I CB 1.229 39.250 38.000 0.034 0.000 1.371 157 I HN 0.575 nan 8.210 nan 0.000 0.468 158 M N 6.536 126.146 119.600 0.016 0.000 2.227 158 M HA 0.711 5.191 4.480 -0.000 0.000 0.335 158 M C -0.845 175.502 176.300 0.078 0.000 1.053 158 M CA -0.446 54.903 55.300 0.082 0.000 0.973 158 M CB 1.345 34.026 32.600 0.136 0.000 1.623 158 M HN 0.643 nan 8.290 nan 0.000 0.434 159 A N 5.649 128.510 122.820 0.069 0.000 2.274 159 A HA 0.602 4.922 4.320 -0.000 0.000 0.309 159 A C -0.717 176.892 177.584 0.042 0.000 1.226 159 A CA -0.721 51.312 52.037 -0.006 0.000 0.853 159 A CB 0.647 19.597 19.000 -0.082 0.000 1.146 159 A HN 0.933 nan 8.150 nan 0.000 0.518 160 R N 1.768 122.238 120.500 -0.051 0.000 2.460 160 R HA 0.613 4.953 4.340 -0.000 0.000 0.303 160 R C -1.206 175.037 176.300 -0.095 0.000 0.968 160 R CA -0.053 55.967 56.100 -0.133 0.000 0.889 160 R CB 1.522 31.519 30.300 -0.506 0.000 1.123 160 R HN 0.654 nan 8.270 nan 0.000 0.455 161 T N 1.277 115.826 114.554 -0.008 0.000 2.886 161 T HA 0.163 4.513 4.350 -0.000 0.000 0.292 161 T C -0.595 174.116 174.700 0.017 0.000 1.012 161 T CA -0.579 61.557 62.100 0.060 0.000 0.982 161 T CB 1.385 70.409 68.868 0.261 0.000 1.018 161 T HN 0.629 nan 8.240 nan 0.000 0.451 162 D N 2.905 123.308 120.400 0.005 0.000 2.424 162 D HA 0.378 5.017 4.640 -0.000 0.000 0.220 162 D C 1.624 177.939 176.300 0.025 0.000 1.150 162 D CA 0.174 54.174 54.000 -0.001 0.000 0.831 162 D CB 0.273 41.058 40.800 -0.025 0.000 0.981 162 D HN 0.619 nan 8.370 nan 0.000 0.500 163 A N 0.482 123.335 122.820 0.055 0.000 1.933 163 A HA -0.018 4.302 4.320 -0.000 0.000 0.218 163 A C 2.338 179.949 177.584 0.045 0.000 1.175 163 A CA 1.668 53.738 52.037 0.055 0.000 0.628 163 A CB -0.582 18.462 19.000 0.074 0.000 0.814 163 A HN 0.268 nan 8.150 nan 0.000 0.444 164 A N 0.217 123.070 122.820 0.054 0.000 1.929 164 A HA -0.099 4.221 4.320 -0.000 0.000 0.221 164 A C 2.536 180.135 177.584 0.024 0.000 1.211 164 A CA 2.918 54.981 52.037 0.043 0.000 0.657 164 A CB -1.276 17.743 19.000 0.031 0.000 0.827 164 A HN 1.278 nan 8.150 nan 0.000 0.462 165 A N -1.188 121.643 122.820 0.018 0.000 1.940 165 A HA 0.155 4.475 4.320 -0.000 0.000 0.219 165 A C 2.326 179.918 177.584 0.014 0.000 1.176 165 A CA 2.490 54.536 52.037 0.014 0.000 0.631 165 A CB -0.681 18.326 19.000 0.012 0.000 0.814 165 A HN 1.330 nan 8.150 nan 0.000 0.446 166 A N -1.496 121.333 122.820 0.015 0.000 2.229 166 A HA 0.286 4.606 4.320 -0.000 0.000 0.211 166 A C 1.377 178.968 177.584 0.013 0.000 1.193 166 A CA 0.679 52.724 52.037 0.013 0.000 0.879 166 A CB 0.208 19.215 19.000 0.013 0.000 0.911 166 A HN 0.503 nan 8.150 nan 0.000 0.492 167 E N -0.536 119.673 120.200 0.015 0.000 2.562 167 E HA 0.402 4.752 4.350 -0.000 0.000 0.214 167 E C 0.521 177.126 176.600 0.010 0.000 0.979 167 E CA 0.076 56.483 56.400 0.012 0.000 1.002 167 E CB 0.719 30.427 29.700 0.013 0.000 1.048 167 E HN 0.618 nan 8.360 nan 0.000 0.488 168 G N 1.807 110.615 108.800 0.014 0.000 2.731 168 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.686 168 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.686 168 G C 0.383 175.295 174.900 0.021 0.000 1.395 168 G CA -0.190 44.918 45.100 0.013 0.000 0.870 168 G HN 0.245 nan 8.290 nan 0.000 0.591 169 I N 0.169 120.755 120.570 0.026 0.000 2.248 169 I HA -0.189 3.981 4.170 -0.000 0.000 0.248 169 I C 2.157 178.288 176.117 0.022 0.000 1.107 169 I CA 2.518 63.849 61.300 0.051 0.000 1.373 169 I CB -0.008 38.020 38.000 0.047 0.000 1.055 169 I HN 0.635 nan 8.210 nan 0.000 0.418 170 D N 0.869 121.260 120.400 -0.015 0.000 2.123 170 D HA -0.115 4.525 4.640 -0.000 0.000 0.200 170 D C 2.270 178.529 176.300 -0.067 0.000 0.976 170 D CA 1.385 55.352 54.000 -0.056 0.000 0.831 170 D CB -0.272 40.498 40.800 -0.049 0.000 0.974 170 D HN 0.503 nan 8.370 nan 0.000 0.469 171 A N 1.511 124.308 122.820 -0.038 0.000 1.873 171 A HA -0.181 4.139 4.320 -0.000 0.000 0.218 171 A C 2.371 179.926 177.584 -0.048 0.000 1.193 171 A CA 2.720 54.733 52.037 -0.040 0.000 0.629 171 A CB -0.902 18.089 19.000 -0.015 0.000 0.826 171 A HN 0.250 nan 8.150 nan 0.000 0.447 172 A N -0.248 122.575 122.820 0.004 0.000 1.883 172 A HA -0.142 4.178 4.320 -0.000 0.000 0.217 172 A C 2.117 179.687 177.584 -0.023 0.000 1.186 172 A CA 1.747 53.828 52.037 0.073 0.000 0.624 172 A CB -0.708 18.420 19.000 0.213 0.000 0.822 172 A HN 0.520 nan 8.150 nan 0.000 0.444 173 I N -0.657 119.795 120.570 -0.197 0.000 2.226 173 I HA -0.267 3.903 4.170 -0.000 0.000 0.245 173 I C 2.520 178.427 176.117 -0.350 0.000 1.100 173 I CA 1.842 62.824 61.300 -0.530 0.000 1.374 173 I CB -0.288 37.392 38.000 -0.533 0.000 1.057 173 I HN 0.512 nan 8.210 nan 0.000 0.413 174 E N 0.943 121.002 120.200 -0.235 0.000 2.072 174 E HA -0.228 4.122 4.350 -0.000 0.000 0.191 174 E C 2.400 178.837 176.600 -0.271 0.000 0.985 174 E CA 1.022 57.298 56.400 -0.206 0.000 0.801 174 E CB 0.071 29.685 29.700 -0.143 0.000 0.750 174 E HN 0.325 nan 8.360 nan 0.000 0.452 175 R N -0.005 120.302 120.500 -0.322 0.000 2.094 175 R HA -0.179 4.161 4.340 -0.000 0.000 0.239 175 R C 2.430 178.108 176.300 -1.038 0.000 1.137 175 R CA 1.438 57.159 56.100 -0.632 0.000 0.943 175 R CB -0.424 29.593 30.300 -0.473 0.000 0.850 175 R HN 0.191 nan 8.270 nan 0.000 0.433 176 A N 0.872 123.360 122.820 -0.553 0.000 1.940 176 A HA -0.184 4.136 4.320 -0.000 0.000 0.219 176 A C 2.131 179.620 177.584 -0.157 0.000 1.176 176 A CA 1.507 53.410 52.037 -0.224 0.000 0.631 176 A CB -0.545 18.493 19.000 0.062 0.000 0.814 176 A HN 0.258 nan 8.150 nan 0.000 0.446 177 I N -0.460 119.985 120.570 -0.208 0.000 2.439 177 I HA -0.200 3.970 4.170 -0.000 0.000 0.251 177 I C 2.820 178.885 176.117 -0.087 0.000 1.139 177 I CA 0.888 62.116 61.300 -0.120 0.000 1.438 177 I CB -0.207 37.716 38.000 -0.128 0.000 1.085 177 I HN 0.329 nan 8.210 nan 0.000 0.427 178 A N 0.109 122.831 122.820 -0.162 0.000 2.015 178 A HA -0.180 4.140 4.320 -0.000 0.000 0.219 178 A C 2.053 179.689 177.584 0.086 0.000 1.163 178 A CA 1.316 53.310 52.037 -0.072 0.000 0.646 178 A CB -0.633 18.302 19.000 -0.109 0.000 0.806 178 A HN 0.360 nan 8.150 nan 0.000 0.448 179 Y N -0.352 119.960 120.300 0.020 0.000 2.220 179 Y HA -0.080 4.470 4.550 -0.000 0.000 0.291 179 Y C 2.625 178.547 175.900 0.035 0.000 1.129 179 Y CA 0.499 58.618 58.100 0.031 0.000 1.161 179 Y CB -1.182 37.306 38.460 0.048 0.000 0.997 179 Y HN 0.086 nan 8.280 nan 0.000 0.522 180 V N 0.293 120.323 119.914 0.194 0.000 2.392 180 V HA -0.239 3.881 4.120 -0.000 0.000 0.249 180 V C 2.306 178.451 176.094 0.086 0.000 1.059 180 V CA 1.866 64.237 62.300 0.118 0.000 1.051 180 V CB -0.473 31.399 31.823 0.082 0.000 0.658 180 V HN 0.298 nan 8.190 nan 0.000 0.455 181 E N 0.737 120.979 120.200 0.071 0.000 2.070 181 E HA -0.228 4.121 4.350 -0.000 0.000 0.197 181 E C 2.316 178.955 176.600 0.065 0.000 1.004 181 E CA 1.734 58.165 56.400 0.052 0.000 0.805 181 E CB -0.602 29.120 29.700 0.036 0.000 0.744 181 E HN 0.596 nan 8.360 nan 0.000 0.451 182 A N -0.407 122.467 122.820 0.090 0.000 2.172 182 A HA 0.140 4.460 4.320 -0.000 0.000 0.216 182 A C 1.758 179.384 177.584 0.071 0.000 1.154 182 A CA 1.639 53.725 52.037 0.082 0.000 0.701 182 A CB -0.131 18.930 19.000 0.102 0.000 0.789 182 A HN 0.363 nan 8.150 nan 0.000 0.465 183 G N -2.784 106.062 108.800 0.077 0.000 2.227 183 G HA2 0.215 4.175 3.960 -0.000 0.000 0.168 183 G HA3 0.215 4.175 3.960 -0.000 0.000 0.168 183 G C 0.375 175.320 174.900 0.075 0.000 1.006 183 G CA 0.002 45.144 45.100 0.070 0.000 0.684 183 G HN 1.467 nan 8.290 nan 0.000 0.489 184 A N 0.429 123.300 122.820 0.085 0.000 2.546 184 A HA 0.491 4.811 4.320 -0.000 0.000 0.243 184 A C 1.016 178.652 177.584 0.088 0.000 1.063 184 A CA 1.346 53.433 52.037 0.084 0.000 0.757 184 A CB 0.115 19.177 19.000 0.103 0.000 0.991 184 A HN 0.309 nan 8.150 nan 0.000 0.503 185 D N 1.073 121.520 120.400 0.078 0.000 2.213 185 D HA 0.126 4.766 4.640 -0.000 0.000 0.205 185 D C 0.474 176.825 176.300 0.086 0.000 0.961 185 D CA 1.275 55.321 54.000 0.077 0.000 0.853 185 D CB 0.033 40.876 40.800 0.071 0.000 0.967 185 D HN 0.648 nan 8.370 nan 0.000 0.496 186 M N -0.004 119.656 119.600 0.100 0.000 2.578 186 M HA 0.378 4.858 4.480 -0.000 0.000 0.276 186 M C -1.668 174.714 176.300 0.136 0.000 1.245 186 M CA -0.803 54.563 55.300 0.110 0.000 0.871 186 M CB 3.013 35.678 32.600 0.108 0.000 1.722 186 M HN -0.317 nan 8.290 nan 0.000 0.473 187 I N 1.529 122.188 120.570 0.148 0.000 2.545 187 I HA 0.428 4.598 4.170 -0.000 0.000 0.292 187 I C -1.469 174.740 176.117 0.153 0.000 1.040 187 I CA -0.348 61.067 61.300 0.192 0.000 1.068 187 I CB 1.931 40.101 38.000 0.284 0.000 1.251 187 I HN 0.713 nan 8.210 nan 0.000 0.424 188 F N 8.385 128.312 119.950 -0.038 0.000 2.359 188 F HA 0.465 4.992 4.527 -0.000 0.000 0.370 188 F C -2.282 173.423 175.800 -0.159 0.000 1.077 188 F CA -2.116 55.805 58.000 -0.132 0.000 1.136 188 F CB 1.490 40.359 39.000 -0.218 0.000 1.387 188 F HN 0.189 nan 8.300 nan 0.000 0.468 189 P HA 0.098 nan 4.420 nan 0.000 0.291 189 P C -0.620 176.693 177.300 0.022 0.000 1.340 189 P CA -0.108 62.891 63.100 -0.169 0.000 0.799 189 P CB 1.183 32.320 31.700 -0.938 0.000 0.917 190 E N 3.319 123.578 120.200 0.099 0.000 2.413 190 E HA 0.231 4.580 4.350 -0.000 0.000 0.263 190 E C 0.526 177.142 176.600 0.026 0.000 1.015 190 E CA 0.338 56.808 56.400 0.116 0.000 0.916 190 E CB 0.167 29.880 29.700 0.020 0.000 0.947 190 E HN 0.589 nan 8.360 nan 0.000 0.440 191 A N 4.410 127.265 122.820 0.059 0.000 2.018 191 A HA -0.195 4.125 4.320 -0.000 0.000 0.263 191 A C -0.054 177.517 177.584 -0.021 0.000 1.361 191 A CA 0.566 52.623 52.037 0.033 0.000 0.737 191 A CB -1.129 17.889 19.000 0.030 0.000 1.189 191 A HN 0.327 nan 8.150 nan 0.000 0.304 192 M N 1.096 120.668 119.600 -0.047 0.000 2.318 192 M HA 0.337 4.817 4.480 -0.000 0.000 0.347 192 M C 1.140 177.496 176.300 0.093 0.000 1.175 192 M CA -0.315 54.907 55.300 -0.130 0.000 1.075 192 M CB 1.436 33.661 32.600 -0.625 0.000 1.614 192 M HN 0.498 nan 8.290 nan 0.000 0.456 193 K N 0.285 120.734 120.400 0.082 0.000 2.242 193 K HA 0.076 4.396 4.320 -0.000 0.000 0.200 193 K C 0.796 177.552 176.600 0.259 0.000 1.050 193 K CA 0.529 56.910 56.287 0.157 0.000 0.981 193 K CB 0.033 32.584 32.500 0.086 0.000 0.795 193 K HN 0.822 nan 8.250 nan 0.000 0.477 194 T N -2.291 112.355 114.554 0.154 0.000 2.930 194 T HA 0.334 4.684 4.350 -0.000 0.000 0.290 194 T C 0.663 175.348 174.700 -0.025 0.000 1.052 194 T CA -0.858 61.294 62.100 0.086 0.000 1.017 194 T CB 1.247 70.137 68.868 0.036 0.000 1.137 194 T HN -0.177 nan 8.240 nan 0.000 0.511 195 L N 0.872 121.972 121.223 -0.205 0.000 2.187 195 L HA -0.005 4.335 4.340 -0.000 0.000 0.213 195 L C 2.278 179.127 176.870 -0.034 0.000 1.100 195 L CA 1.638 56.345 54.840 -0.222 0.000 0.765 195 L CB -0.819 41.070 42.059 -0.283 0.000 0.904 195 L HN 0.773 nan 8.230 nan 0.000 0.437 196 D N -0.713 119.672 120.400 -0.024 0.000 2.149 196 D HA -0.149 4.491 4.640 -0.000 0.000 0.201 196 D C 1.607 177.918 176.300 0.018 0.000 0.972 196 D CA 0.783 54.783 54.000 0.001 0.000 0.835 196 D CB 0.140 40.938 40.800 -0.004 0.000 0.966 196 D HN 0.299 nan 8.370 nan 0.000 0.476 197 D N -0.217 120.180 120.400 -0.006 0.000 2.116 197 D HA -0.190 4.450 4.640 -0.000 0.000 0.193 197 D C 1.942 178.213 176.300 -0.047 0.000 0.998 197 D CA 0.956 54.929 54.000 -0.045 0.000 0.836 197 D CB -0.567 40.156 40.800 -0.128 0.000 0.951 197 D HN 0.357 nan 8.370 nan 0.000 0.449 198 Y N 0.493 120.787 120.300 -0.011 0.000 2.145 198 Y HA -0.157 4.393 4.550 -0.000 0.000 0.286 198 Y C 2.591 178.514 175.900 0.037 0.000 1.145 198 Y CA 1.221 59.311 58.100 -0.016 0.000 1.148 198 Y CB -0.322 38.077 38.460 -0.102 0.000 0.981 198 Y HN -0.143 nan 8.280 nan 0.000 0.507 199 R N 0.811 121.403 120.500 0.153 0.000 2.080 199 R HA -0.159 4.181 4.340 -0.000 0.000 0.236 199 R C 2.189 178.540 176.300 0.084 0.000 1.137 199 R CA 1.825 57.977 56.100 0.087 0.000 0.943 199 R CB -0.277 30.046 30.300 0.037 0.000 0.846 199 R HN 0.223 nan 8.270 nan 0.000 0.431 200 R N -1.204 119.342 120.500 0.076 0.000 2.092 200 R HA -0.099 4.241 4.340 -0.000 0.000 0.231 200 R C 2.300 178.631 176.300 0.051 0.000 1.119 200 R CA 1.557 57.682 56.100 0.042 0.000 0.970 200 R CB -0.492 29.820 30.300 0.020 0.000 0.864 200 R HN 0.229 nan 8.270 nan 0.000 0.440 201 F N 1.959 121.894 119.950 -0.025 0.000 2.075 201 F HA -0.234 4.293 4.527 -0.000 0.000 0.297 201 F C 2.583 178.384 175.800 0.001 0.000 1.113 201 F CA 1.519 59.505 58.000 -0.023 0.000 1.218 201 F CB 0.031 39.005 39.000 -0.045 0.000 0.984 201 F HN -0.197 nan 8.300 nan 0.000 0.472 202 K N 0.690 121.255 120.400 0.274 0.000 2.063 202 K HA -0.246 4.074 4.320 -0.000 0.000 0.208 202 K C 2.080 178.725 176.600 0.075 0.000 1.048 202 K CA 1.709 58.097 56.287 0.168 0.000 0.928 202 K CB -0.490 32.084 32.500 0.123 0.000 0.713 202 K HN 0.415 nan 8.250 nan 0.000 0.442 203 E N -0.424 119.803 120.200 0.044 0.000 2.106 203 E HA -0.133 4.217 4.350 -0.000 0.000 0.192 203 E C 1.762 178.345 176.600 -0.027 0.000 0.984 203 E CA 0.888 57.291 56.400 0.005 0.000 0.806 203 E CB 0.052 29.751 29.700 -0.001 0.000 0.750 203 E HN 0.311 nan 8.360 nan 0.000 0.458 204 A N 0.721 123.501 122.820 -0.067 0.000 1.855 204 A HA -0.138 4.182 4.320 -0.000 0.000 0.215 204 A C 2.347 179.865 177.584 -0.109 0.000 1.191 204 A CA 1.805 53.767 52.037 -0.125 0.000 0.613 204 A CB -0.720 18.137 19.000 -0.240 0.000 0.829 204 A HN 0.289 nan 8.150 nan 0.000 0.442 205 V N -3.843 116.014 119.914 -0.095 0.000 3.052 205 V HA 0.114 4.233 4.120 -0.000 0.000 0.254 205 V C 0.955 177.057 176.094 0.013 0.000 1.100 205 V CA 1.402 63.679 62.300 -0.039 0.000 1.112 205 V CB -0.859 30.977 31.823 0.022 0.000 0.738 205 V HN 0.600 nan 8.190 nan 0.000 0.469 206 K N -0.292 120.121 120.400 0.022 0.000 3.426 206 K HA -0.172 4.148 4.320 -0.000 0.000 0.315 206 K C 0.272 176.894 176.600 0.036 0.000 1.293 206 K CA 0.972 57.273 56.287 0.023 0.000 0.955 206 K CB -2.384 30.120 32.500 0.007 0.000 1.238 206 K HN 0.882 nan 8.250 nan 0.000 0.441 207 V N -3.620 116.328 119.914 0.058 0.000 3.103 207 V HA 0.638 4.758 4.120 -0.000 0.000 0.318 207 V C -2.460 173.672 176.094 0.064 0.000 1.114 207 V CA -2.732 59.603 62.300 0.059 0.000 1.020 207 V CB 1.460 33.326 31.823 0.072 0.000 1.085 207 V HN -0.241 nan 8.190 nan 0.000 0.446 208 P HA 0.237 nan 4.420 nan 0.000 0.266 208 P C -0.907 176.422 177.300 0.047 0.000 1.193 208 P CA 0.368 63.484 63.100 0.027 0.000 0.770 208 P CB 0.164 31.865 31.700 0.001 0.000 0.836 209 I N 2.626 123.209 120.570 0.022 0.000 2.608 209 I HA 0.406 4.576 4.170 -0.000 0.000 0.295 209 I C -0.172 175.902 176.117 -0.071 0.000 1.049 209 I CA -0.796 60.516 61.300 0.020 0.000 1.063 209 I CB 1.644 39.690 38.000 0.077 0.000 1.248 209 I HN 0.277 nan 8.210 nan 0.000 0.424 210 L N 4.829 125.967 121.223 -0.142 0.000 2.329 210 L HA 0.838 5.178 4.340 -0.000 0.000 0.279 210 L C -0.321 176.322 176.870 -0.378 0.000 1.014 210 L CA -0.417 54.231 54.840 -0.319 0.000 0.814 210 L CB 1.672 43.438 42.059 -0.488 0.000 1.257 210 L HN 0.741 nan 8.230 nan 0.000 0.424 211 A N 3.303 125.874 122.820 -0.416 0.000 2.258 211 A HA 0.398 4.718 4.320 -0.000 0.000 0.316 211 A C -0.755 176.566 177.584 -0.438 0.000 1.279 211 A CA -0.593 51.220 52.037 -0.374 0.000 0.876 211 A CB 0.469 19.141 19.000 -0.548 0.000 1.170 211 A HN 0.705 nan 8.150 nan 0.000 0.520 212 N N 2.896 121.374 118.700 -0.370 0.000 2.482 212 N HA 0.292 5.032 4.740 -0.000 0.000 0.242 212 N C -0.950 174.463 175.510 -0.162 0.000 1.100 212 N CA -0.169 52.693 53.050 -0.313 0.000 0.946 212 N CB -0.100 38.309 38.487 -0.129 0.000 1.227 212 N HN 0.544 nan 8.380 nan 0.000 0.508 213 L N 2.598 123.674 121.223 -0.245 0.000 2.375 213 L HA 0.232 4.572 4.340 -0.000 0.000 0.276 213 L C 0.872 177.705 176.870 -0.062 0.000 1.162 213 L CA -0.280 54.460 54.840 -0.166 0.000 0.991 213 L CB 0.225 42.157 42.059 -0.213 0.000 1.315 213 L HN 0.389 nan 8.230 nan 0.000 0.431 214 T N 2.213 116.751 114.554 -0.028 0.000 2.824 214 T HA 0.319 4.668 4.350 -0.000 0.000 0.280 214 T C -0.098 174.624 174.700 0.037 0.000 0.995 214 T CA -0.848 61.272 62.100 0.034 0.000 1.009 214 T CB 0.804 69.713 68.868 0.069 0.000 0.955 214 T HN 0.549 nan 8.240 nan 0.000 0.452 215 E N 3.754 124.011 120.200 0.094 0.000 2.343 215 E HA 0.202 4.551 4.350 -0.000 0.000 0.269 215 E C -0.079 176.708 176.600 0.312 0.000 1.047 215 E CA -0.611 55.860 56.400 0.118 0.000 0.874 215 E CB 0.310 30.107 29.700 0.163 0.000 1.033 215 E HN 0.855 nan 8.360 nan 0.000 0.409 216 F N -0.749 119.181 119.950 -0.033 0.000 2.914 216 F HA -0.230 4.296 4.527 -0.000 0.000 0.304 216 F C 1.028 176.818 175.800 -0.017 0.000 0.712 216 F CA 0.949 58.935 58.000 -0.023 0.000 1.211 216 F CB -1.571 37.419 39.000 -0.016 0.000 1.515 216 F HN 0.702 nan 8.300 nan 0.000 0.350 217 G N -0.404 108.458 108.800 0.104 0.000 2.641 217 G HA2 0.483 4.443 3.960 -0.000 0.000 0.239 217 G HA3 0.483 4.443 3.960 -0.000 0.000 0.239 217 G C 0.826 175.737 174.900 0.019 0.000 1.402 217 G CA 0.256 45.394 45.100 0.064 0.000 1.046 217 G HN 0.134 nan 8.290 nan 0.000 0.565 218 S N -0.719 114.988 115.700 0.012 0.000 2.387 218 S HA 0.055 4.525 4.470 -0.000 0.000 0.221 218 S C 1.231 175.813 174.600 -0.030 0.000 1.041 218 S CA 0.508 58.708 58.200 -0.000 0.000 0.959 218 S CB -0.282 62.928 63.200 0.016 0.000 0.843 218 S HN 0.530 nan 8.310 nan 0.000 0.488 219 T N 5.016 119.549 114.554 -0.035 0.000 2.866 219 T HA 0.147 4.497 4.350 -0.000 0.000 0.293 219 T C -2.383 172.153 174.700 -0.274 0.000 1.005 219 T CA -0.524 61.518 62.100 -0.097 0.000 1.162 219 T CB 0.075 68.919 68.868 -0.040 0.000 0.968 219 T HN 0.127 nan 8.240 nan 0.000 0.530 220 P HA 0.135 nan 4.420 nan 0.000 0.269 220 P C -0.292 176.456 177.300 -0.919 0.000 1.215 220 P CA -0.371 62.343 63.100 -0.642 0.000 0.780 220 P CB 0.377 31.712 31.700 -0.609 0.000 0.898 221 L N 2.767 123.690 121.223 -0.501 0.000 2.384 221 L HA 0.232 4.572 4.340 -0.000 0.000 0.258 221 L C 0.214 176.963 176.870 -0.203 0.000 1.266 221 L CA -0.184 54.465 54.840 -0.317 0.000 1.162 221 L CB -1.260 40.715 42.059 -0.140 0.000 1.375 221 L HN 0.285 nan 8.230 nan 0.000 0.420 222 F N 0.229 120.170 119.950 -0.014 0.000 2.553 222 F HA 0.093 4.620 4.527 -0.000 0.000 0.356 222 F C 1.604 177.399 175.800 -0.009 0.000 1.142 222 F CA -0.493 57.490 58.000 -0.029 0.000 1.322 222 F CB 0.486 39.438 39.000 -0.081 0.000 1.126 222 F HN 0.356 nan 8.300 nan 0.000 0.599 223 T N 0.501 115.175 114.554 0.199 0.000 2.849 223 T HA 0.257 4.607 4.350 -0.000 0.000 0.284 223 T C 1.149 175.900 174.700 0.086 0.000 1.004 223 T CA -0.909 61.261 62.100 0.117 0.000 1.021 223 T CB 1.045 69.957 68.868 0.072 0.000 1.013 223 T HN 0.634 nan 8.240 nan 0.000 0.527 224 L N 0.339 121.610 121.223 0.080 0.000 2.081 224 L HA -0.136 4.204 4.340 -0.000 0.000 0.212 224 L C 2.529 179.402 176.870 0.005 0.000 1.080 224 L CA 1.700 56.570 54.840 0.049 0.000 0.754 224 L CB -0.508 41.586 42.059 0.058 0.000 0.893 224 L HN 0.780 nan 8.230 nan 0.000 0.433 225 D N -0.215 120.189 120.400 0.006 0.000 2.084 225 D HA -0.184 4.456 4.640 -0.000 0.000 0.196 225 D C 2.029 178.310 176.300 -0.032 0.000 0.985 225 D CA 1.155 55.148 54.000 -0.012 0.000 0.826 225 D CB -0.028 40.768 40.800 -0.006 0.000 0.978 225 D HN 0.375 nan 8.370 nan 0.000 0.456 226 E N 0.469 120.654 120.200 -0.026 0.000 2.086 226 E HA -0.182 4.168 4.350 -0.000 0.000 0.200 226 E C 2.412 178.934 176.600 -0.130 0.000 1.012 226 E CA 0.687 57.045 56.400 -0.070 0.000 0.812 226 E CB -0.131 29.540 29.700 -0.048 0.000 0.743 226 E HN 0.269 nan 8.360 nan 0.000 0.453 227 L N 0.871 122.019 121.223 -0.124 0.000 2.046 227 L HA -0.204 4.136 4.340 -0.000 0.000 0.208 227 L C 2.710 179.499 176.870 -0.136 0.000 1.077 227 L CA 1.219 55.949 54.840 -0.184 0.000 0.747 227 L CB -0.513 41.445 42.059 -0.169 0.000 0.896 227 L HN 0.135 nan 8.230 nan 0.000 0.432 228 K N 0.584 120.932 120.400 -0.086 0.000 2.032 228 K HA -0.190 4.130 4.320 -0.000 0.000 0.209 228 K C 1.940 178.504 176.600 -0.061 0.000 1.048 228 K CA 1.766 58.015 56.287 -0.063 0.000 0.927 228 K CB -0.352 32.123 32.500 -0.042 0.000 0.712 228 K HN 0.342 nan 8.250 nan 0.000 0.441 229 G N -0.036 108.726 108.800 -0.063 0.000 2.471 229 G HA2 -0.160 3.800 3.960 -0.000 0.000 0.219 229 G HA3 -0.160 3.800 3.960 -0.000 0.000 0.219 229 G C 1.345 176.209 174.900 -0.060 0.000 1.125 229 G CA 0.740 45.807 45.100 -0.055 0.000 0.775 229 G HN 0.444 nan 8.290 nan 0.000 0.548 230 A N -0.281 122.488 122.820 -0.085 0.000 2.251 230 A HA 0.324 4.644 4.320 -0.000 0.000 0.209 230 A C 1.161 178.723 177.584 -0.036 0.000 1.187 230 A CA 0.778 52.773 52.037 -0.070 0.000 0.823 230 A CB -0.381 18.547 19.000 -0.120 0.000 0.846 230 A HN 0.389 nan 8.150 nan 0.000 0.486 231 N N -2.129 116.544 118.700 -0.046 0.000 2.901 231 N HA -0.142 4.598 4.740 -0.000 0.000 0.248 231 N C -0.438 175.052 175.510 -0.034 0.000 1.044 231 N CA 0.570 53.603 53.050 -0.028 0.000 0.847 231 N CB -1.453 37.033 38.487 -0.001 0.000 1.127 231 N HN 0.221 nan 8.380 nan 0.000 0.562 232 V N 0.604 120.470 119.914 -0.079 0.000 2.637 232 V HA 0.028 4.148 4.120 -0.000 0.000 0.296 232 V C 1.045 177.077 176.094 -0.103 0.000 1.046 232 V CA 0.602 62.833 62.300 -0.114 0.000 1.066 232 V CB 1.266 32.935 31.823 -0.258 0.000 0.968 232 V HN 0.164 nan 8.190 nan 0.000 0.483 233 D N 2.587 122.932 120.400 -0.093 0.000 2.338 233 D HA 0.278 4.918 4.640 -0.000 0.000 0.208 233 D C 0.110 176.341 176.300 -0.115 0.000 0.997 233 D CA 0.674 54.620 54.000 -0.090 0.000 0.880 233 D CB 0.423 41.180 40.800 -0.072 0.000 0.980 233 D HN 0.472 nan 8.370 nan 0.000 0.509 234 I N 0.722 121.205 120.570 -0.146 0.000 2.512 234 I HA 0.440 4.610 4.170 -0.000 0.000 0.287 234 I C -1.131 174.842 176.117 -0.241 0.000 1.069 234 I CA -1.021 60.180 61.300 -0.164 0.000 1.056 234 I CB 2.131 40.042 38.000 -0.148 0.000 1.229 234 I HN -0.162 nan 8.210 nan 0.000 0.429 235 A N 7.027 129.711 122.820 -0.226 0.000 2.260 235 A HA 0.692 5.012 4.320 -0.000 0.000 0.308 235 A C -1.013 176.251 177.584 -0.533 0.000 1.254 235 A CA -0.350 51.461 52.037 -0.376 0.000 0.874 235 A CB 0.710 19.564 19.000 -0.243 0.000 1.153 235 A HN 0.617 nan 8.150 nan 0.000 0.527 236 L N 3.541 124.364 121.223 -0.667 0.000 2.294 236 L HA 0.551 4.891 4.340 -0.000 0.000 0.283 236 L C -1.475 175.007 176.870 -0.646 0.000 1.015 236 L CA -0.199 54.286 54.840 -0.592 0.000 0.831 236 L CB 0.517 42.247 42.059 -0.548 0.000 1.217 236 L HN 0.608 nan 8.230 nan 0.000 0.420 237 Y N 4.505 124.746 120.300 -0.097 0.000 2.804 237 Y HA 0.203 4.753 4.550 -0.000 0.000 0.330 237 Y C 1.417 177.321 175.900 0.006 0.000 1.092 237 Y CA -0.778 57.290 58.100 -0.052 0.000 1.315 237 Y CB 0.432 38.855 38.460 -0.062 0.000 1.188 237 Y HN 0.802 nan 8.280 nan 0.000 0.512 238 C N -2.695 116.687 119.300 0.137 0.000 2.533 238 C HA 0.086 4.546 4.460 -0.000 0.000 0.272 238 C C 1.476 176.654 174.990 0.313 0.000 1.371 238 C CA 0.178 59.379 59.018 0.305 0.000 1.758 238 C CB -0.994 26.953 27.740 0.344 0.000 1.972 238 C HN 0.835 nan 8.230 nan 0.000 0.522 239 C N 0.471 119.870 119.300 0.165 0.000 3.730 239 C HA 0.404 4.864 4.460 -0.000 0.000 0.397 239 C C 2.876 177.729 174.990 -0.228 0.000 1.468 239 C CA 0.233 59.242 59.018 -0.015 0.000 1.931 239 C CB -0.960 26.712 27.740 -0.113 0.000 2.773 239 C HN 0.667 nan 8.230 nan 0.000 0.692 240 G N 2.048 110.816 108.800 -0.054 0.000 2.529 240 G HA2 -0.185 3.774 3.960 -0.000 0.000 0.219 240 G HA3 -0.185 3.774 3.960 -0.000 0.000 0.219 240 G C 1.862 176.717 174.900 -0.075 0.000 1.177 240 G CA 1.717 46.785 45.100 -0.054 0.000 0.773 240 G HN 0.611 nan 8.290 nan 0.000 0.573 241 A N 0.892 123.703 122.820 -0.016 0.000 1.882 241 A HA -0.225 4.095 4.320 -0.000 0.000 0.220 241 A C 2.324 179.941 177.584 0.055 0.000 1.253 241 A CA 2.550 54.602 52.037 0.024 0.000 0.664 241 A CB -1.179 17.855 19.000 0.057 0.000 0.838 241 A HN 1.029 nan 8.150 nan 0.000 0.460 242 Y N -0.910 119.411 120.300 0.034 0.000 2.373 242 Y HA -0.012 4.537 4.550 -0.000 0.000 0.293 242 Y C 2.229 178.145 175.900 0.026 0.000 1.129 242 Y CA 1.085 59.202 58.100 0.028 0.000 1.226 242 Y CB -0.310 38.166 38.460 0.027 0.000 1.000 242 Y HN 0.183 nan 8.280 nan 0.000 0.549 243 R N 1.111 121.405 120.500 -0.343 0.000 2.066 243 R HA -0.083 4.257 4.340 -0.000 0.000 0.232 243 R C 2.666 178.937 176.300 -0.048 0.000 1.131 243 R CA 1.204 57.169 56.100 -0.225 0.000 0.955 243 R CB -0.724 29.405 30.300 -0.286 0.000 0.851 243 R HN 0.528 nan 8.270 nan 0.000 0.432 244 A N 2.564 125.366 122.820 -0.029 0.000 1.883 244 A HA -0.207 4.113 4.320 -0.000 0.000 0.217 244 A C 2.349 179.949 177.584 0.027 0.000 1.186 244 A CA 1.946 53.988 52.037 0.009 0.000 0.624 244 A CB -0.602 18.403 19.000 0.008 0.000 0.822 244 A HN 0.397 nan 8.150 nan 0.000 0.444 245 M N -1.072 118.555 119.600 0.045 0.000 2.175 245 M HA -0.099 4.381 4.480 -0.000 0.000 0.264 245 M C 1.492 177.823 176.300 0.053 0.000 1.063 245 M CA 2.330 57.660 55.300 0.049 0.000 1.119 245 M CB -1.152 31.486 32.600 0.063 0.000 1.377 245 M HN 0.407 nan 8.290 nan 0.000 0.415 246 N N 1.280 120.031 118.700 0.085 0.000 2.166 246 N HA -0.151 4.589 4.740 -0.000 0.000 0.186 246 N C 1.853 177.402 175.510 0.065 0.000 1.019 246 N CA 1.528 54.632 53.050 0.091 0.000 0.856 246 N CB -0.109 38.459 38.487 0.134 0.000 0.993 246 N HN 0.435 nan 8.380 nan 0.000 0.426 247 K N 1.216 121.644 120.400 0.047 0.000 2.002 247 K HA -0.094 4.225 4.320 -0.000 0.000 0.209 247 K C 2.020 178.644 176.600 0.040 0.000 1.048 247 K CA 1.390 57.703 56.287 0.042 0.000 0.930 247 K CB -0.170 32.351 32.500 0.035 0.000 0.714 247 K HN 0.115 nan 8.250 nan 0.000 0.438 248 A N 0.838 123.675 122.820 0.027 0.000 1.908 248 A HA -0.157 4.163 4.320 -0.000 0.000 0.218 248 A C 2.353 179.935 177.584 -0.002 0.000 1.181 248 A CA 2.131 54.177 52.037 0.016 0.000 0.627 248 A CB -1.008 17.994 19.000 0.003 0.000 0.818 248 A HN 0.536 nan 8.150 nan 0.000 0.445 249 A N -0.630 122.173 122.820 -0.029 0.000 1.873 249 A HA 0.028 4.348 4.320 -0.000 0.000 0.215 249 A C 2.140 179.670 177.584 -0.090 0.000 1.186 249 A CA 1.626 53.586 52.037 -0.129 0.000 0.616 249 A CB -0.659 18.290 19.000 -0.086 0.000 0.823 249 A HN 0.743 nan 8.150 nan 0.000 0.442 250 L N 0.914 122.181 121.223 0.073 0.000 2.042 250 L HA -0.210 4.129 4.340 -0.000 0.000 0.210 250 L C 2.067 179.013 176.870 0.127 0.000 1.076 250 L CA 2.751 57.693 54.840 0.170 0.000 0.749 250 L CB -0.879 41.261 42.059 0.135 0.000 0.893 250 L HN 0.589 nan 8.230 nan 0.000 0.432 251 N N -0.957 117.790 118.700 0.078 0.000 2.069 251 N HA -0.325 4.415 4.740 -0.000 0.000 0.191 251 N C 1.919 177.466 175.510 0.062 0.000 1.031 251 N CA 2.026 55.114 53.050 0.063 0.000 0.852 251 N CB -0.597 37.921 38.487 0.052 0.000 1.018 251 N HN 0.449 nan 8.380 nan 0.000 0.423 252 F N 0.093 119.982 119.950 -0.103 0.000 2.065 252 F HA -0.244 4.283 4.527 -0.000 0.000 0.298 252 F C 1.654 177.416 175.800 -0.063 0.000 1.112 252 F CA 1.616 59.535 58.000 -0.136 0.000 1.212 252 F CB -0.710 38.131 39.000 -0.265 0.000 0.975 252 F HN 0.073 nan 8.300 nan 0.000 0.476 253 Y N 1.083 121.441 120.300 0.098 0.000 2.165 253 Y HA -0.214 4.336 4.550 -0.000 0.000 0.286 253 Y C 2.601 178.437 175.900 -0.108 0.000 1.155 253 Y CA 1.657 59.742 58.100 -0.025 0.000 1.164 253 Y CB -1.239 37.277 38.460 0.095 0.000 0.978 253 Y HN 0.259 nan 8.280 nan 0.000 0.513 254 E N -0.760 119.501 120.200 0.101 0.000 2.051 254 E HA -0.212 4.137 4.350 -0.000 0.000 0.192 254 E C 2.350 178.929 176.600 -0.035 0.000 0.991 254 E CA 1.970 58.390 56.400 0.034 0.000 0.799 254 E CB -0.277 29.448 29.700 0.042 0.000 0.748 254 E HN 0.532 nan 8.360 nan 0.000 0.449 255 T N -0.708 113.796 114.554 -0.082 0.000 2.867 255 T HA -0.089 4.261 4.350 -0.000 0.000 0.268 255 T C 2.015 176.621 174.700 -0.157 0.000 1.057 255 T CA 1.184 63.220 62.100 -0.107 0.000 1.136 255 T CB -0.238 68.570 68.868 -0.099 0.000 0.874 255 T HN -0.046 nan 8.240 nan 0.000 0.466 256 V N 1.245 121.001 119.914 -0.264 0.000 2.453 256 V HA 0.041 4.161 4.120 -0.000 0.000 0.247 256 V C 2.956 178.977 176.094 -0.122 0.000 1.048 256 V CA 1.775 63.919 62.300 -0.260 0.000 1.049 256 V CB -0.748 30.822 31.823 -0.422 0.000 0.672 256 V HN 0.364 nan 8.190 nan 0.000 0.457 257 R N 0.124 120.577 120.500 -0.080 0.000 2.119 257 R HA 0.004 4.344 4.340 -0.000 0.000 0.222 257 R C 2.335 178.613 176.300 -0.036 0.000 1.088 257 R CA 1.248 57.323 56.100 -0.042 0.000 0.984 257 R CB -0.457 29.830 30.300 -0.021 0.000 0.884 257 R HN 0.354 nan 8.270 nan 0.000 0.447 258 R N -0.143 120.333 120.500 -0.040 0.000 2.055 258 R HA -0.045 4.295 4.340 -0.000 0.000 0.226 258 R C 0.612 176.893 176.300 -0.031 0.000 1.135 258 R CA 1.796 57.879 56.100 -0.029 0.000 0.959 258 R CB -0.038 30.246 30.300 -0.027 0.000 0.854 258 R HN 0.180 nan 8.270 nan 0.000 0.431 259 D N -1.479 118.895 120.400 -0.044 0.000 2.333 259 D HA 0.096 4.736 4.640 -0.000 0.000 0.208 259 D C 0.972 177.251 176.300 -0.036 0.000 0.984 259 D CA 1.001 54.978 54.000 -0.038 0.000 0.873 259 D CB 0.421 41.194 40.800 -0.044 0.000 0.935 259 D HN 0.518 nan 8.370 nan 0.000 0.521 260 G N 0.502 109.277 108.800 -0.042 0.000 2.155 260 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.257 260 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.257 260 G C 0.490 175.369 174.900 -0.034 0.000 0.983 260 G CA 0.894 45.975 45.100 -0.033 0.000 0.676 260 G HN 0.611 nan 8.290 nan 0.000 0.528 261 T N -1.719 112.804 114.554 -0.051 0.000 2.827 261 T HA 0.483 4.833 4.350 -0.000 0.000 0.328 261 T C 0.608 175.260 174.700 -0.080 0.000 1.598 261 T CA 0.625 62.698 62.100 -0.045 0.000 1.043 261 T CB 1.285 70.140 68.868 -0.022 0.000 1.447 261 T HN 0.566 nan 8.240 nan 0.000 0.491 262 Q N 2.616 122.377 119.800 -0.065 0.000 2.360 262 Q HA 0.181 4.520 4.340 -0.000 0.000 0.202 262 Q C 1.512 177.508 176.000 -0.007 0.000 0.915 262 Q CA 0.149 55.902 55.803 -0.083 0.000 0.943 262 Q CB -0.098 28.643 28.738 0.005 0.000 1.064 262 Q HN 0.799 nan 8.270 nan 0.000 0.511 263 K N 1.408 121.806 120.400 -0.004 0.000 2.077 263 K HA -0.228 4.092 4.320 -0.000 0.000 0.213 263 K C 1.921 178.528 176.600 0.010 0.000 1.051 263 K CA 2.140 58.432 56.287 0.009 0.000 0.929 263 K CB -0.323 32.178 32.500 0.001 0.000 0.715 263 K HN 0.293 nan 8.250 nan 0.000 0.451 264 A N 0.195 123.013 122.820 -0.003 0.000 2.070 264 A HA -0.064 4.256 4.320 -0.000 0.000 0.220 264 A C 2.084 179.677 177.584 0.015 0.000 1.159 264 A CA 1.833 53.870 52.037 0.000 0.000 0.656 264 A CB -0.505 18.488 19.000 -0.012 0.000 0.800 264 A HN 0.520 nan 8.150 nan 0.000 0.453 265 A N -0.412 122.426 122.820 0.029 0.000 2.267 265 A HA 0.312 4.632 4.320 -0.000 0.000 0.213 265 A C 2.046 179.682 177.584 0.087 0.000 1.192 265 A CA 0.876 52.955 52.037 0.070 0.000 0.851 265 A CB -0.762 18.308 19.000 0.118 0.000 0.881 265 A HN 1.023 nan 8.150 nan 0.000 0.494 266 V N -1.450 118.506 119.914 0.069 0.000 2.287 266 V HA -0.126 3.994 4.120 -0.000 0.000 0.248 266 V C -0.278 175.838 176.094 0.038 0.000 1.053 266 V CA 2.050 64.385 62.300 0.058 0.000 1.027 266 V CB -2.283 29.566 31.823 0.043 0.000 0.646 266 V HN 0.411 nan 8.190 nan 0.000 0.447 267 P HA -0.114 nan 4.420 nan 0.000 0.229 267 P C 1.555 178.870 177.300 0.025 0.000 1.150 267 P CA 2.083 65.197 63.100 0.023 0.000 0.765 267 P CB -0.550 31.162 31.700 0.020 0.000 0.783 268 T N -5.545 109.028 114.554 0.032 0.000 3.044 268 T HA 0.178 4.528 4.350 -0.000 0.000 0.250 268 T C 0.987 175.697 174.700 0.017 0.000 1.081 268 T CA -0.106 62.011 62.100 0.029 0.000 1.040 268 T CB -0.401 68.490 68.868 0.039 0.000 0.962 268 T HN -0.062 nan 8.240 nan 0.000 0.506 269 M N 2.205 121.813 119.600 0.014 0.000 2.241 269 M HA 0.307 4.787 4.480 -0.000 0.000 0.335 269 M C 0.103 176.401 176.300 -0.004 0.000 1.122 269 M CA -0.505 54.788 55.300 -0.012 0.000 1.164 269 M CB 0.834 33.423 32.600 -0.018 0.000 1.459 269 M HN 0.248 nan 8.290 nan 0.000 0.461 270 Q N 1.637 121.431 119.800 -0.010 0.000 2.303 270 Q HA 0.285 4.625 4.340 -0.000 0.000 0.257 270 Q C -0.711 175.294 176.000 0.008 0.000 0.941 270 Q CA -0.743 55.070 55.803 0.017 0.000 0.931 270 Q CB 0.971 29.730 28.738 0.035 0.000 1.215 270 Q HN 0.731 nan 8.270 nan 0.000 0.437 271 T N 1.302 115.866 114.554 0.018 0.000 2.934 271 T HA -0.084 4.266 4.350 -0.000 0.000 0.321 271 T C 0.836 175.508 174.700 -0.047 0.000 1.080 271 T CA 0.048 62.138 62.100 -0.016 0.000 1.132 271 T CB 0.694 69.557 68.868 -0.008 0.000 1.039 271 T HN 0.899 nan 8.240 nan 0.000 0.543 272 R N 1.233 121.657 120.500 -0.126 0.000 2.115 272 R HA -0.050 4.290 4.340 -0.000 0.000 0.230 272 R C 2.448 178.499 176.300 -0.415 0.000 1.111 272 R CA 1.250 57.195 56.100 -0.260 0.000 0.976 272 R CB -0.677 29.442 30.300 -0.302 0.000 0.870 272 R HN 0.837 nan 8.270 nan 0.000 0.445 273 A N 0.306 122.967 122.820 -0.264 0.000 1.854 273 A HA -0.169 4.150 4.320 -0.000 0.000 0.214 273 A C 2.028 179.602 177.584 -0.016 0.000 1.192 273 A CA 1.124 53.034 52.037 -0.212 0.000 0.611 273 A CB -0.544 18.383 19.000 -0.122 0.000 0.832 273 A HN 0.446 nan 8.150 nan 0.000 0.442 274 Q N -0.558 119.278 119.800 0.060 0.000 2.124 274 Q HA -0.132 4.208 4.340 -0.000 0.000 0.202 274 Q C 2.019 178.233 176.000 0.357 0.000 0.977 274 Q CA 1.131 57.053 55.803 0.198 0.000 0.850 274 Q CB -0.200 28.669 28.738 0.218 0.000 0.901 274 Q HN 0.702 nan 8.270 nan 0.000 0.429 275 L N -0.186 121.206 121.223 0.282 0.000 1.933 275 L HA -0.285 4.055 4.340 -0.000 0.000 0.220 275 L C 2.063 179.236 176.870 0.505 0.000 1.078 275 L CA 1.844 56.896 54.840 0.353 0.000 0.773 275 L CB -0.675 41.504 42.059 0.200 0.000 0.890 275 L HN 0.339 nan 8.230 nan 0.000 0.434 276 Y N 0.474 120.894 120.300 0.200 0.000 2.215 276 Y HA -0.380 4.170 4.550 -0.000 0.000 0.282 276 Y C 2.579 178.694 175.900 0.357 0.000 1.207 276 Y CA 1.575 59.849 58.100 0.291 0.000 1.196 276 Y CB -1.043 37.308 38.460 -0.183 0.000 0.969 276 Y HN 0.451 nan 8.280 nan 0.000 0.528 277 D N -1.512 119.131 120.400 0.405 0.000 2.084 277 D HA -0.190 4.450 4.640 -0.000 0.000 0.199 277 D C 2.019 178.445 176.300 0.211 0.000 0.981 277 D CA 1.250 55.398 54.000 0.247 0.000 0.841 277 D CB -0.286 40.571 40.800 0.095 0.000 0.997 277 D HN 0.319 nan 8.370 nan 0.000 0.454 278 Y N 0.839 121.309 120.300 0.283 0.000 2.151 278 Y HA -0.196 4.354 4.550 -0.000 0.000 0.284 278 Y C 2.048 178.102 175.900 0.257 0.000 1.166 278 Y CA 0.930 59.176 58.100 0.243 0.000 1.163 278 Y CB -0.241 38.368 38.460 0.247 0.000 0.974 278 Y HN 0.059 nan 8.280 nan 0.000 0.511 279 L N -1.469 120.045 121.223 0.485 0.000 2.627 279 L HA 0.415 4.755 4.340 -0.000 0.000 0.232 279 L C 1.453 178.451 176.870 0.213 0.000 1.150 279 L CA 0.361 55.391 54.840 0.317 0.000 0.917 279 L CB -1.067 41.136 42.059 0.239 0.000 1.104 279 L HN 0.162 nan 8.230 nan 0.000 0.445 280 G N -1.154 107.799 108.800 0.254 0.000 2.273 280 G HA2 -0.385 3.575 3.960 -0.000 0.000 0.280 280 G HA3 -0.385 3.575 3.960 -0.000 0.000 0.280 280 G C 0.657 175.758 174.900 0.335 0.000 1.047 280 G CA 0.625 45.887 45.100 0.269 0.000 0.869 280 G HN 0.441 nan 8.290 nan 0.000 0.502 281 Y N -1.464 118.934 120.300 0.165 0.000 2.173 281 Y HA -0.282 4.268 4.550 -0.000 0.000 0.282 281 Y C 2.645 178.663 175.900 0.197 0.000 1.192 281 Y CA 2.507 60.643 58.100 0.061 0.000 1.176 281 Y CB -0.405 38.037 38.460 -0.031 0.000 0.969 281 Y HN 0.544 nan 8.280 nan 0.000 0.519 282 Y N -0.354 120.111 120.300 0.274 0.000 1.911 282 Y HA -0.461 4.089 4.550 -0.000 0.000 0.244 282 Y C 2.528 178.532 175.900 0.173 0.000 1.139 282 Y CA 2.076 60.288 58.100 0.187 0.000 1.070 282 Y CB -1.083 37.458 38.460 0.135 0.000 0.919 282 Y HN 0.084 nan 8.280 nan 0.000 0.497 283 A N -1.635 121.464 122.820 0.465 0.000 2.070 283 A HA -0.203 4.117 4.320 -0.000 0.000 0.220 283 A C 1.931 179.604 177.584 0.147 0.000 1.159 283 A CA 1.460 53.656 52.037 0.265 0.000 0.656 283 A CB -1.321 17.751 19.000 0.120 0.000 0.800 283 A HN 0.703 nan 8.150 nan 0.000 0.453 284 Y N -0.478 119.871 120.300 0.082 0.000 2.421 284 Y HA -0.117 4.433 4.550 -0.000 0.000 0.292 284 Y C 2.456 178.386 175.900 0.051 0.000 1.136 284 Y CA 1.574 59.694 58.100 0.034 0.000 1.255 284 Y CB -0.116 38.327 38.460 -0.028 0.000 0.991 284 Y HN 0.413 nan 8.280 nan 0.000 0.552 285 E N 0.516 120.845 120.200 0.216 0.000 2.021 285 E HA -0.170 4.180 4.350 -0.000 0.000 0.189 285 E C 2.087 178.747 176.600 0.101 0.000 0.980 285 E CA 1.492 57.973 56.400 0.135 0.000 0.803 285 E CB -0.177 29.570 29.700 0.078 0.000 0.766 285 E HN 0.626 nan 8.360 nan 0.000 0.449 286 E N 0.162 120.422 120.200 0.101 0.000 2.204 286 E HA -0.226 4.124 4.350 -0.000 0.000 0.194 286 E C 1.932 178.556 176.600 0.040 0.000 0.989 286 E CA 1.153 57.600 56.400 0.078 0.000 0.824 286 E CB -0.147 29.624 29.700 0.118 0.000 0.756 286 E HN 0.009 nan 8.360 nan 0.000 0.477 287 K N 1.341 121.754 120.400 0.020 0.000 2.057 287 K HA -0.107 4.213 4.320 -0.000 0.000 0.207 287 K C 2.079 178.654 176.600 -0.042 0.000 1.049 287 K CA 1.280 57.542 56.287 -0.042 0.000 0.931 287 K CB -0.255 32.185 32.500 -0.100 0.000 0.714 287 K HN 0.217 nan 8.250 nan 0.000 0.440 288 L N 0.548 121.797 121.223 0.043 0.000 2.046 288 L HA -0.211 4.129 4.340 -0.000 0.000 0.208 288 L C 1.990 178.948 176.870 0.146 0.000 1.077 288 L CA 1.529 56.456 54.840 0.145 0.000 0.747 288 L CB -0.455 41.729 42.059 0.209 0.000 0.896 288 L HN 0.283 nan 8.230 nan 0.000 0.432 289 D N -0.514 119.944 120.400 0.097 0.000 2.104 289 D HA -0.258 4.382 4.640 -0.000 0.000 0.194 289 D C 2.149 178.460 176.300 0.018 0.000 0.994 289 D CA 1.113 55.165 54.000 0.086 0.000 0.830 289 D CB -0.055 40.781 40.800 0.060 0.000 0.959 289 D HN 0.245 nan 8.370 nan 0.000 0.452 290 Q N -0.314 119.458 119.800 -0.045 0.000 2.364 290 Q HA -0.073 4.267 4.340 -0.000 0.000 0.209 290 Q C 1.688 177.558 176.000 -0.217 0.000 0.977 290 Q CA 0.595 56.340 55.803 -0.096 0.000 0.885 290 Q CB 0.079 28.769 28.738 -0.080 0.000 0.941 290 Q HN 0.355 nan 8.270 nan 0.000 0.464 291 L N -0.172 120.780 121.223 -0.450 0.000 2.529 291 L HA 0.201 4.541 4.340 -0.000 0.000 0.223 291 L C -0.294 176.026 176.870 -0.917 0.000 1.113 291 L CA -0.097 54.243 54.840 -0.833 0.000 0.861 291 L CB 0.120 41.392 42.059 -1.311 0.000 1.012 291 L HN 0.074 nan 8.230 nan 0.000 0.461 292 F N 0.000 119.953 119.950 0.004 0.000 2.286 292 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 292 F CA 0.000 58.003 58.000 0.005 0.000 1.383 292 F CB 0.000 39.003 39.000 0.005 0.000 1.145 292 F HN 0.000 nan 8.300 nan 0.000 0.574