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_F 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 0.000 176.156 176.117 0.064 0.000 1.063 7 I CA 0.000 61.331 61.300 0.051 0.000 1.566 7 I CB 0.000 38.029 38.000 0.048 0.000 1.214 8 S N 3.593 119.338 115.700 0.075 0.000 2.596 8 S HA 0.588 5.058 4.470 -0.000 0.000 0.260 8 S C 1.446 176.118 174.600 0.120 0.000 1.336 8 S CA 0.430 58.686 58.200 0.094 0.000 0.993 8 S CB 1.781 65.043 63.200 0.102 0.000 0.923 8 S HN 0.816 nan 8.310 nan 0.000 0.567 9 A N 2.147 125.053 122.820 0.143 0.000 1.902 9 A HA 0.158 4.478 4.320 -0.000 0.000 0.217 9 A C 2.237 179.939 177.584 0.197 0.000 1.181 9 A CA 1.657 53.796 52.037 0.170 0.000 0.623 9 A CB -1.874 17.236 19.000 0.185 0.000 0.818 9 A HN 1.194 nan 8.150 nan 0.000 0.443 10 G N -0.250 108.674 108.800 0.207 0.000 2.459 10 G HA2 -0.076 3.884 3.960 -0.000 0.000 0.217 10 G HA3 -0.076 3.884 3.960 -0.000 0.000 0.217 10 G C 1.795 176.801 174.900 0.177 0.000 1.183 10 G CA 1.731 46.935 45.100 0.172 0.000 0.776 10 G HN 0.831 nan 8.290 nan 0.000 0.552 11 A N 0.814 123.724 122.820 0.150 0.000 1.883 11 A HA -0.063 4.257 4.320 -0.000 0.000 0.217 11 A C 2.311 179.971 177.584 0.126 0.000 1.186 11 A CA 2.113 54.225 52.037 0.124 0.000 0.624 11 A CB -0.435 18.622 19.000 0.096 0.000 0.822 11 A HN 0.400 nan 8.150 nan 0.000 0.444 12 K N -1.732 118.748 120.400 0.133 0.000 2.103 12 K HA -0.161 4.159 4.320 -0.000 0.000 0.207 12 K C 1.787 178.464 176.600 0.128 0.000 1.048 12 K CA 1.688 58.044 56.287 0.114 0.000 0.930 12 K CB -0.335 32.234 32.500 0.116 0.000 0.716 12 K HN 0.553 nan 8.250 nan 0.000 0.444 13 F N 1.674 121.647 119.950 0.038 0.000 2.113 13 F HA -0.136 4.391 4.527 0.000 0.000 0.297 13 F C 2.320 178.128 175.800 0.014 0.000 1.103 13 F CA 1.283 59.297 58.000 0.024 0.000 1.248 13 F CB 0.089 39.094 39.000 0.009 0.000 0.999 13 F HN -0.157 nan 8.300 nan 0.000 0.475 14 R N 0.052 120.726 120.500 0.290 0.000 2.096 14 R HA -0.144 4.196 4.340 -0.000 0.000 0.235 14 R C 2.397 178.724 176.300 0.044 0.000 1.127 14 R CA 1.173 57.374 56.100 0.169 0.000 0.968 14 R CB -0.736 29.653 30.300 0.149 0.000 0.861 14 R HN 0.394 nan 8.270 nan 0.000 0.440 15 A N 1.026 123.867 122.820 0.035 0.000 1.933 15 A HA -0.094 4.226 4.320 -0.000 0.000 0.218 15 A C 2.338 179.895 177.584 -0.045 0.000 1.175 15 A CA 1.594 53.633 52.037 0.003 0.000 0.628 15 A CB -0.595 18.416 19.000 0.018 0.000 0.814 15 A HN 0.395 nan 8.150 nan 0.000 0.444 16 A N -0.403 122.359 122.820 -0.097 0.000 1.933 16 A HA 0.007 4.327 4.320 -0.000 0.000 0.218 16 A C 2.191 179.661 177.584 -0.190 0.000 1.175 16 A CA 1.807 53.749 52.037 -0.159 0.000 0.628 16 A CB -0.867 17.988 19.000 -0.241 0.000 0.814 16 A HN 0.440 nan 8.150 nan 0.000 0.444 17 V N -0.211 119.566 119.914 -0.228 0.000 2.358 17 V HA -0.206 3.914 4.120 -0.000 0.000 0.246 17 V C 2.985 179.029 176.094 -0.083 0.000 1.047 17 V CA 1.795 63.996 62.300 -0.166 0.000 1.035 17 V CB -1.383 30.377 31.823 -0.106 0.000 0.658 17 V HN 0.581 nan 8.190 nan 0.000 0.452 18 A N 0.053 122.841 122.820 -0.054 0.000 1.972 18 A HA 0.012 4.332 4.320 -0.000 0.000 0.219 18 A C 2.244 179.807 177.584 -0.035 0.000 1.169 18 A CA 1.929 53.948 52.037 -0.030 0.000 0.635 18 A CB -0.523 18.470 19.000 -0.012 0.000 0.810 18 A HN 0.601 nan 8.150 nan 0.000 0.446 19 A N -1.533 121.260 122.820 -0.046 0.000 2.238 19 A HA 0.319 4.639 4.320 -0.000 0.000 0.210 19 A C 0.689 178.245 177.584 -0.046 0.000 1.179 19 A CA 0.629 52.642 52.037 -0.040 0.000 0.827 19 A CB 0.010 18.989 19.000 -0.035 0.000 0.856 19 A HN 0.507 nan 8.150 nan 0.000 0.488 20 E N 0.818 120.984 120.200 -0.058 0.000 2.281 20 E HA 0.327 4.677 4.350 -0.000 0.000 0.266 20 E C -1.592 174.974 176.600 -0.057 0.000 0.893 20 E CA -0.441 55.926 56.400 -0.056 0.000 0.798 20 E CB 0.669 30.333 29.700 -0.059 0.000 1.245 20 E HN 0.418 nan 8.360 nan 0.000 0.410 21 Q N 4.503 124.275 119.800 -0.047 0.000 2.337 21 Q HA 0.396 4.736 4.340 -0.000 0.000 0.264 21 Q C -2.562 173.410 176.000 -0.046 0.000 1.007 21 Q CA -2.096 53.678 55.803 -0.048 0.000 0.727 21 Q CB 2.001 30.715 28.738 -0.040 0.000 1.256 21 Q HN 0.353 nan 8.270 nan 0.000 0.467 22 P HA 0.154 nan 4.420 nan 0.000 0.276 22 P C -0.842 176.428 177.300 -0.050 0.000 1.244 22 P CA -0.808 62.252 63.100 -0.066 0.000 0.801 22 P CB 0.601 32.247 31.700 -0.090 0.000 1.006 23 L N 2.158 123.340 121.223 -0.068 0.000 2.313 23 L HA 0.166 4.506 4.340 -0.000 0.000 0.282 23 L C -0.035 176.836 176.870 0.002 0.000 1.092 23 L CA 0.242 55.048 54.840 -0.057 0.000 0.831 23 L CB -0.206 41.772 42.059 -0.135 0.000 1.159 23 L HN 0.283 nan 8.230 nan 0.000 0.442 24 Q N 4.041 123.909 119.800 0.114 0.000 2.296 24 Q HA 0.392 4.732 4.340 -0.000 0.000 0.262 24 Q C -0.865 175.289 176.000 0.258 0.000 0.981 24 Q CA -0.123 55.862 55.803 0.302 0.000 0.905 24 Q CB 1.814 30.853 28.738 0.502 0.000 1.186 24 Q HN 0.598 nan 8.270 nan 0.000 0.399 25 V N 3.809 123.820 119.914 0.162 0.000 2.525 25 V HA 0.584 4.704 4.120 -0.000 0.000 0.299 25 V C -0.823 175.292 176.094 0.035 0.000 1.034 25 V CA -0.705 61.634 62.300 0.065 0.000 0.863 25 V CB 1.802 33.648 31.823 0.038 0.000 0.999 25 V HN 0.561 nan 8.190 nan 0.000 0.423 26 V N 4.015 123.857 119.914 -0.121 0.000 2.581 26 V HA 0.970 5.090 4.120 -0.000 0.000 0.303 26 V C 0.660 176.760 176.094 0.010 0.000 1.041 26 V CA -0.002 62.205 62.300 -0.155 0.000 0.907 26 V CB 1.266 32.699 31.823 -0.649 0.000 0.994 26 V HN 1.152 nan 8.190 nan 0.000 0.442 27 G N 2.322 111.200 108.800 0.129 0.000 2.432 27 G HA2 0.622 4.582 3.960 -0.000 0.000 0.257 27 G HA3 0.622 4.582 3.960 -0.000 0.000 0.257 27 G C -0.179 174.776 174.900 0.092 0.000 1.238 27 G CA 0.017 45.244 45.100 0.212 0.000 0.838 27 G HN 1.713 nan 8.290 nan 0.000 0.547 28 A N 1.732 124.595 122.820 0.070 0.000 2.374 28 A HA 0.567 4.887 4.320 -0.000 0.000 0.305 28 A C 0.700 178.308 177.584 0.040 0.000 1.053 28 A CA -0.708 51.354 52.037 0.042 0.000 0.726 28 A CB 1.121 20.125 19.000 0.007 0.000 1.229 28 A HN 1.146 nan 8.150 nan 0.000 0.431 29 I N 0.257 120.857 120.570 0.050 0.000 3.603 29 I HA 0.224 4.394 4.170 -0.000 0.000 0.297 29 I C 0.724 176.848 176.117 0.012 0.000 1.269 29 I CA 0.733 62.035 61.300 0.003 0.000 1.361 29 I CB 0.046 38.013 38.000 -0.056 0.000 1.063 29 I HN 0.513 nan 8.210 nan 0.000 0.448 30 T N -3.161 111.416 114.554 0.038 0.000 2.901 30 T HA 0.743 5.093 4.350 -0.000 0.000 0.293 30 T C 0.934 175.675 174.700 0.068 0.000 1.084 30 T CA -0.277 61.858 62.100 0.058 0.000 1.008 30 T CB 2.012 70.935 68.868 0.093 0.000 1.170 30 T HN 0.018 nan 8.240 nan 0.000 0.509 31 A N 0.699 123.571 122.820 0.086 0.000 1.892 31 A HA -0.078 4.242 4.320 -0.000 0.000 0.218 31 A C 1.988 179.655 177.584 0.138 0.000 1.188 31 A CA 1.988 54.085 52.037 0.100 0.000 0.631 31 A CB -1.554 17.509 19.000 0.104 0.000 0.822 31 A HN 0.967 nan 8.150 nan 0.000 0.447 32 Y N 0.680 121.001 120.300 0.035 0.000 2.181 32 Y HA -0.094 4.456 4.550 -0.000 0.000 0.288 32 Y C 2.697 178.606 175.900 0.016 0.000 1.146 32 Y CA 0.976 59.098 58.100 0.037 0.000 1.164 32 Y CB -0.850 37.637 38.460 0.045 0.000 0.982 32 Y HN 0.331 nan 8.280 nan 0.000 0.515 33 A N 0.653 123.416 122.820 -0.095 0.000 1.903 33 A HA -0.247 4.073 4.320 -0.000 0.000 0.219 33 A C 2.520 179.998 177.584 -0.176 0.000 1.191 33 A CA 2.628 54.557 52.037 -0.180 0.000 0.638 33 A CB -1.630 17.345 19.000 -0.043 0.000 0.823 33 A HN 0.622 nan 8.150 nan 0.000 0.451 34 A N -0.578 122.197 122.820 -0.076 0.000 1.908 34 A HA -0.202 4.118 4.320 -0.000 0.000 0.218 34 A C 2.128 179.676 177.584 -0.060 0.000 1.181 34 A CA 1.928 53.940 52.037 -0.042 0.000 0.627 34 A CB -0.485 18.526 19.000 0.018 0.000 0.818 34 A HN 0.565 nan 8.150 nan 0.000 0.445 35 K N -1.136 119.221 120.400 -0.071 0.000 2.063 35 K HA -0.134 4.186 4.320 -0.000 0.000 0.208 35 K C 2.144 178.641 176.600 -0.172 0.000 1.048 35 K CA 1.770 58.029 56.287 -0.048 0.000 0.928 35 K CB -0.296 32.245 32.500 0.069 0.000 0.713 35 K HN 0.528 nan 8.250 nan 0.000 0.442 36 M N 0.172 119.530 119.600 -0.403 0.000 2.067 36 M HA -0.193 4.287 4.480 -0.000 0.000 0.260 36 M C 2.414 178.568 176.300 -0.243 0.000 1.069 36 M CA 1.728 56.724 55.300 -0.507 0.000 1.117 36 M CB -0.368 31.850 32.600 -0.636 0.000 1.334 36 M HN 0.220 nan 8.290 nan 0.000 0.407 37 A N -0.089 122.644 122.820 -0.145 0.000 1.917 37 A HA -0.269 4.051 4.320 -0.000 0.000 0.219 37 A C 1.971 179.630 177.584 0.125 0.000 1.182 37 A CA 2.228 54.270 52.037 0.010 0.000 0.633 37 A CB -0.947 18.006 19.000 -0.078 0.000 0.819 37 A HN 0.622 nan 8.150 nan 0.000 0.448 38 E N -0.290 119.938 120.200 0.047 0.000 2.077 38 E HA -0.125 4.225 4.350 -0.000 0.000 0.193 38 E C 2.153 178.785 176.600 0.054 0.000 0.989 38 E CA 1.022 57.465 56.400 0.072 0.000 0.800 38 E CB -0.269 29.468 29.700 0.061 0.000 0.746 38 E HN 0.545 nan 8.360 nan 0.000 0.452 39 A N 0.517 123.346 122.820 0.014 0.000 1.972 39 A HA -0.118 4.202 4.320 -0.000 0.000 0.219 39 A C 2.307 179.907 177.584 0.027 0.000 1.169 39 A CA 1.252 53.313 52.037 0.039 0.000 0.635 39 A CB -0.421 18.584 19.000 0.009 0.000 0.810 39 A HN 0.240 nan 8.150 nan 0.000 0.446 40 V N -1.232 118.684 119.914 0.005 0.000 2.970 40 V HA 0.173 4.293 4.120 -0.000 0.000 0.260 40 V C 1.848 177.881 176.094 -0.102 0.000 1.100 40 V CA 1.482 63.776 62.300 -0.010 0.000 1.122 40 V CB -0.416 31.444 31.823 0.062 0.000 0.721 40 V HN 1.095 nan 8.190 nan 0.000 0.483 41 G N -1.175 107.587 108.800 -0.063 0.000 2.175 41 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.182 41 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.182 41 G C -0.040 174.751 174.900 -0.182 0.000 1.003 41 G CA -0.441 44.580 45.100 -0.131 0.000 0.666 41 G HN 0.320 nan 8.290 nan 0.000 0.506 42 F N 1.010 120.938 119.950 -0.037 0.000 2.496 42 F HA 0.434 4.961 4.527 -0.000 0.000 0.344 42 F C 1.835 177.621 175.800 -0.024 0.000 1.155 42 F CA 0.385 58.366 58.000 -0.032 0.000 1.302 42 F CB 0.743 39.725 39.000 -0.028 0.000 1.159 42 F HN -0.151 nan 8.300 nan 0.000 0.595 43 K N 1.223 121.724 120.400 0.169 0.000 2.354 43 K HA 0.453 4.773 4.320 -0.000 0.000 0.194 43 K C -0.107 176.526 176.600 0.055 0.000 1.038 43 K CA 0.320 56.644 56.287 0.063 0.000 1.052 43 K CB 0.620 33.115 32.500 -0.009 0.000 0.861 43 K HN 0.574 nan 8.250 nan 0.000 0.535 44 A N 1.016 123.892 122.820 0.093 0.000 2.594 44 A HA 0.568 4.888 4.320 -0.000 0.000 0.295 44 A C -0.872 176.781 177.584 0.114 0.000 1.071 44 A CA -0.748 51.344 52.037 0.090 0.000 0.685 44 A CB 1.504 20.502 19.000 -0.003 0.000 1.285 44 A HN -0.064 nan 8.150 nan 0.000 0.405 45 V N -1.305 118.699 119.914 0.150 0.000 3.074 45 V HA 0.922 5.042 4.120 -0.000 0.000 0.314 45 V C -0.985 175.253 176.094 0.241 0.000 1.117 45 V CA -0.877 61.504 62.300 0.134 0.000 1.014 45 V CB 1.683 33.554 31.823 0.080 0.000 1.057 45 V HN 1.453 nan 8.190 nan 0.000 0.438 46 Y N 2.356 122.691 120.300 0.058 0.000 2.477 46 Y HA 0.800 5.350 4.550 -0.000 0.000 0.347 46 Y C -1.294 174.655 175.900 0.081 0.000 0.981 46 Y CA -1.552 56.596 58.100 0.081 0.000 1.033 46 Y CB 2.173 40.681 38.460 0.080 0.000 1.245 46 Y HN 0.879 nan 8.280 nan 0.000 0.455 47 L N 6.051 126.963 121.223 -0.518 0.000 2.295 47 L HA 0.510 4.850 4.340 -0.000 0.000 0.281 47 L C -0.482 175.893 176.870 -0.824 0.000 1.018 47 L CA -0.219 54.345 54.840 -0.459 0.000 0.841 47 L CB 0.839 42.791 42.059 -0.179 0.000 1.218 47 L HN 0.648 nan 8.230 nan 0.000 0.424 48 S N 2.947 118.285 115.700 -0.602 0.000 2.545 48 S HA 0.450 4.920 4.470 -0.000 0.000 0.275 48 S C 1.348 175.880 174.600 -0.113 0.000 1.299 48 S CA 0.051 58.047 58.200 -0.339 0.000 1.048 48 S CB 1.320 64.556 63.200 0.059 0.000 0.938 48 S HN 0.872 nan 8.310 nan 0.000 0.496 49 G N 3.501 112.288 108.800 -0.022 0.000 2.404 49 G HA2 -0.022 3.938 3.960 -0.000 0.000 0.215 49 G HA3 -0.022 3.938 3.960 -0.000 0.000 0.215 49 G C 1.361 176.294 174.900 0.055 0.000 1.174 49 G CA 0.559 45.678 45.100 0.031 0.000 0.780 49 G HN 0.993 nan 8.290 nan 0.000 0.537 50 G N 0.693 109.542 108.800 0.082 0.000 2.432 50 G HA2 0.082 4.042 3.960 -0.000 0.000 0.219 50 G HA3 0.082 4.042 3.960 -0.000 0.000 0.219 50 G C 1.716 176.630 174.900 0.022 0.000 1.135 50 G CA 1.344 46.492 45.100 0.081 0.000 0.767 50 G HN 0.591 nan 8.290 nan 0.000 0.550 51 G N 0.539 109.332 108.800 -0.011 0.000 2.421 51 G HA2 -0.147 3.813 3.960 -0.000 0.000 0.216 51 G HA3 -0.147 3.813 3.960 -0.000 0.000 0.216 51 G C 1.768 176.544 174.900 -0.206 0.000 1.171 51 G CA 1.168 46.138 45.100 -0.218 0.000 0.775 51 G HN 0.301 nan 8.290 nan 0.000 0.543 52 V N 1.573 121.433 119.914 -0.090 0.000 2.343 52 V HA -0.146 3.974 4.120 -0.000 0.000 0.247 52 V C 3.320 179.389 176.094 -0.041 0.000 1.051 52 V CA 2.104 64.371 62.300 -0.054 0.000 1.036 52 V CB -0.870 30.955 31.823 0.003 0.000 0.654 52 V HN 0.483 nan 8.190 nan 0.000 0.451 53 A N -0.142 122.669 122.820 -0.014 0.000 1.873 53 A HA -0.074 4.246 4.320 -0.000 0.000 0.215 53 A C 2.414 179.989 177.584 -0.016 0.000 1.186 53 A CA 2.122 54.163 52.037 0.006 0.000 0.616 53 A CB -0.823 18.200 19.000 0.038 0.000 0.823 53 A HN 0.552 nan 8.150 nan 0.000 0.442 54 A N 0.155 122.950 122.820 -0.042 0.000 1.841 54 A HA -0.161 4.159 4.320 -0.000 0.000 0.214 54 A C 2.040 179.585 177.584 -0.064 0.000 1.195 54 A CA 1.657 53.670 52.037 -0.040 0.000 0.611 54 A CB -0.596 18.379 19.000 -0.042 0.000 0.835 54 A HN 0.588 nan 8.150 nan 0.000 0.443 55 N N -0.212 118.401 118.700 -0.146 0.000 2.132 55 N HA -0.059 4.681 4.740 -0.000 0.000 0.187 55 N C 2.071 177.546 175.510 -0.058 0.000 1.038 55 N CA 1.555 54.531 53.050 -0.124 0.000 0.846 55 N CB -0.440 37.907 38.487 -0.234 0.000 1.012 55 N HN 0.379 nan 8.380 nan 0.000 0.429 56 S N 1.071 116.735 115.700 -0.060 0.000 2.383 56 S HA 0.063 4.533 4.470 -0.000 0.000 0.227 56 S C 2.034 176.625 174.600 -0.016 0.000 1.026 56 S CA 0.881 59.063 58.200 -0.029 0.000 0.981 56 S CB 0.017 63.201 63.200 -0.027 0.000 0.818 56 S HN 0.204 nan 8.310 nan 0.000 0.472 57 L N -0.566 120.648 121.223 -0.015 0.000 2.609 57 L HA 0.362 4.702 4.340 -0.000 0.000 0.230 57 L C 1.416 178.286 176.870 -0.000 0.000 1.087 57 L CA 0.335 55.171 54.840 -0.005 0.000 0.874 57 L CB -0.088 41.970 42.059 -0.000 0.000 1.114 57 L HN 0.401 nan 8.230 nan 0.000 0.488 58 G N 2.003 110.803 108.800 -0.001 0.000 2.198 58 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.257 58 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.257 58 G C 0.069 174.976 174.900 0.012 0.000 1.042 58 G CA 0.564 45.668 45.100 0.007 0.000 0.791 58 G HN 0.445 nan 8.290 nan 0.000 0.502 59 I N -3.583 116.995 120.570 0.013 0.000 2.769 59 I HA 0.719 4.889 4.170 -0.000 0.000 0.298 59 I C -2.320 173.813 176.117 0.026 0.000 1.128 59 I CA -3.249 58.062 61.300 0.020 0.000 1.031 59 I CB 2.168 40.180 38.000 0.021 0.000 1.235 59 I HN -0.130 nan 8.210 nan 0.000 0.423 60 P HA -0.072 nan 4.420 nan 0.000 0.267 60 P C -0.622 176.703 177.300 0.043 0.000 1.195 60 P CA 0.208 63.330 63.100 0.036 0.000 0.773 60 P CB 0.422 32.139 31.700 0.030 0.000 0.837 61 D N 1.920 122.350 120.400 0.050 0.000 2.608 61 D HA 0.089 4.729 4.640 -0.000 0.000 0.224 61 D C -0.128 176.201 176.300 0.048 0.000 1.123 61 D CA 0.100 54.133 54.000 0.056 0.000 1.030 61 D CB -0.917 39.922 40.800 0.066 0.000 1.093 61 D HN -0.021 nan 8.370 nan 0.000 0.497 62 L N 1.305 122.556 121.223 0.047 0.000 3.062 62 L HA 0.369 4.709 4.340 -0.000 0.000 0.255 62 L C 1.535 178.438 176.870 0.054 0.000 1.274 62 L CA -0.303 54.562 54.840 0.041 0.000 1.047 62 L CB -0.020 42.059 42.059 0.033 0.000 1.402 62 L HN 0.480 nan 8.230 nan 0.000 0.550 63 G N 0.356 109.196 108.800 0.066 0.000 2.305 63 G HA2 -0.331 3.629 3.960 -0.000 0.000 0.287 63 G HA3 -0.331 3.629 3.960 -0.000 0.000 0.287 63 G C 0.954 175.927 174.900 0.122 0.000 1.036 63 G CA 0.982 46.137 45.100 0.091 0.000 0.887 63 G HN 0.474 nan 8.290 nan 0.000 0.505 64 I N 0.047 120.682 120.570 0.108 0.000 2.731 64 I HA 0.176 4.346 4.170 -0.000 0.000 0.260 64 I C 1.882 178.069 176.117 0.116 0.000 1.138 64 I CA 0.671 62.029 61.300 0.097 0.000 1.461 64 I CB -0.180 37.857 38.000 0.062 0.000 1.128 64 I HN 0.245 nan 8.210 nan 0.000 0.438 65 S N 1.605 117.386 115.700 0.135 0.000 2.702 65 S HA -0.002 4.468 4.470 -0.000 0.000 0.314 65 S C 0.464 175.187 174.600 0.205 0.000 1.244 65 S CA 0.252 58.542 58.200 0.151 0.000 1.058 65 S CB -0.231 63.086 63.200 0.196 0.000 0.783 65 S HN 0.486 nan 8.310 nan 0.000 0.503 66 T N 3.334 117.873 114.554 -0.024 0.000 2.936 66 T HA 0.352 4.702 4.350 -0.000 0.000 0.282 66 T C 1.456 175.630 174.700 -0.877 0.000 1.003 66 T CA -0.729 61.150 62.100 -0.368 0.000 1.005 66 T CB 0.971 69.680 68.868 -0.265 0.000 1.097 66 T HN 0.711 nan 8.240 nan 0.000 0.532 67 M N 0.568 119.159 119.600 -1.680 0.000 2.143 67 M HA -0.186 4.294 4.480 -0.000 0.000 0.258 67 M C 1.176 177.083 176.300 -0.655 0.000 1.071 67 M CA 2.153 56.460 55.300 -1.655 0.000 1.088 67 M CB -0.534 31.482 32.600 -0.973 0.000 1.360 67 M HN 0.692 nan 8.290 nan 0.000 0.404 68 D N 0.312 120.444 120.400 -0.447 0.000 2.123 68 D HA -0.153 4.487 4.640 -0.000 0.000 0.200 68 D C 1.562 177.750 176.300 -0.187 0.000 0.976 68 D CA 1.341 55.183 54.000 -0.263 0.000 0.831 68 D CB -0.468 40.213 40.800 -0.197 0.000 0.974 68 D HN 0.486 nan 8.370 nan 0.000 0.469 69 D N 0.852 121.148 120.400 -0.172 0.000 2.106 69 D HA -0.124 4.516 4.640 -0.000 0.000 0.191 69 D C 2.331 178.605 176.300 -0.044 0.000 0.997 69 D CA 0.732 54.680 54.000 -0.087 0.000 0.834 69 D CB -0.217 40.549 40.800 -0.056 0.000 0.956 69 D HN 0.074 nan 8.370 nan 0.000 0.448 70 V N 1.495 121.399 119.914 -0.016 0.000 2.427 70 V HA -0.186 3.934 4.120 -0.000 0.000 0.248 70 V C 2.697 178.856 176.094 0.108 0.000 1.051 70 V CA 0.832 63.206 62.300 0.123 0.000 1.048 70 V CB -0.396 31.628 31.823 0.334 0.000 0.666 70 V HN 0.215 nan 8.190 nan 0.000 0.456 71 L N 0.288 121.481 121.223 -0.050 0.000 2.013 71 L HA -0.209 4.131 4.340 -0.000 0.000 0.212 71 L C 2.724 179.520 176.870 -0.124 0.000 1.073 71 L CA 2.306 57.013 54.840 -0.222 0.000 0.753 71 L CB -0.597 41.272 42.059 -0.315 0.000 0.890 71 L HN 0.465 nan 8.230 nan 0.000 0.432 72 V N -1.389 118.473 119.914 -0.087 0.000 2.343 72 V HA -0.268 3.852 4.120 -0.000 0.000 0.247 72 V C 1.953 178.032 176.094 -0.024 0.000 1.051 72 V CA 2.302 64.567 62.300 -0.058 0.000 1.036 72 V CB -0.495 31.297 31.823 -0.052 0.000 0.654 72 V HN 0.384 nan 8.190 nan 0.000 0.451 73 D N 1.229 121.626 120.400 -0.005 0.000 2.117 73 D HA -0.039 4.601 4.640 -0.000 0.000 0.198 73 D C 2.369 178.690 176.300 0.035 0.000 0.982 73 D CA 1.986 55.995 54.000 0.015 0.000 0.828 73 D CB -0.634 40.176 40.800 0.016 0.000 0.967 73 D HN 0.616 nan 8.370 nan 0.000 0.464 74 A N 1.007 123.863 122.820 0.061 0.000 1.908 74 A HA -0.236 4.084 4.320 -0.000 0.000 0.218 74 A C 2.066 179.681 177.584 0.052 0.000 1.181 74 A CA 1.523 53.619 52.037 0.099 0.000 0.627 74 A CB -0.552 18.572 19.000 0.206 0.000 0.818 74 A HN 0.129 nan 8.150 nan 0.000 0.445 75 N N -0.392 118.309 118.700 0.002 0.000 2.084 75 N HA -0.123 4.617 4.740 -0.000 0.000 0.190 75 N C 1.931 177.451 175.510 0.017 0.000 1.030 75 N CA 1.371 54.417 53.050 -0.006 0.000 0.849 75 N CB -0.337 38.126 38.487 -0.040 0.000 1.012 75 N HN 0.522 nan 8.380 nan 0.000 0.423 76 R N 0.489 121.000 120.500 0.018 0.000 2.091 76 R HA 0.001 4.341 4.340 -0.000 0.000 0.238 76 R C 2.324 178.653 176.300 0.048 0.000 1.136 76 R CA 0.974 57.092 56.100 0.030 0.000 0.959 76 R CB -0.207 30.110 30.300 0.027 0.000 0.856 76 R HN 0.292 nan 8.270 nan 0.000 0.437 77 I N 0.182 120.783 120.570 0.052 0.000 2.202 77 I HA -0.229 3.941 4.170 -0.000 0.000 0.242 77 I C 2.511 178.670 176.117 0.070 0.000 1.091 77 I CA 1.712 63.049 61.300 0.063 0.000 1.368 77 I CB -0.847 37.190 38.000 0.062 0.000 1.058 77 I HN 0.326 nan 8.210 nan 0.000 0.410 78 T N -1.690 112.908 114.554 0.072 0.000 2.962 78 T HA -0.058 4.292 4.350 -0.000 0.000 0.270 78 T C 1.575 176.315 174.700 0.066 0.000 1.088 78 T CA 0.947 63.094 62.100 0.079 0.000 1.127 78 T CB -0.402 68.520 68.868 0.090 0.000 0.883 78 T HN 0.202 nan 8.240 nan 0.000 0.493 79 N N 1.676 120.410 118.700 0.056 0.000 2.396 79 N HA 0.197 4.937 4.740 -0.000 0.000 0.180 79 N C 1.849 177.398 175.510 0.066 0.000 1.028 79 N CA 1.129 54.211 53.050 0.052 0.000 0.893 79 N CB -0.247 38.264 38.487 0.041 0.000 0.967 79 N HN 0.670 nan 8.380 nan 0.000 0.440 80 A N -0.921 121.945 122.820 0.075 0.000 2.140 80 A HA 0.132 4.452 4.320 -0.000 0.000 0.209 80 A C 1.151 178.792 177.584 0.096 0.000 1.181 80 A CA 0.440 52.533 52.037 0.093 0.000 0.824 80 A CB 0.293 19.355 19.000 0.102 0.000 0.879 80 A HN 0.197 nan 8.150 nan 0.000 0.480 81 T N -0.380 114.225 114.554 0.084 0.000 2.916 81 T HA 0.372 4.722 4.350 -0.000 0.000 0.292 81 T C -0.308 174.440 174.700 0.080 0.000 1.064 81 T CA -0.398 61.752 62.100 0.082 0.000 1.011 81 T CB 0.869 69.783 68.868 0.076 0.000 1.152 81 T HN 0.365 nan 8.240 nan 0.000 0.510 82 N N 2.930 121.677 118.700 0.078 0.000 2.234 82 N HA 0.186 4.926 4.740 -0.000 0.000 0.227 82 N C -0.009 175.551 175.510 0.084 0.000 1.151 82 N CA -0.317 52.779 53.050 0.076 0.000 0.865 82 N CB 0.533 39.059 38.487 0.065 0.000 1.066 82 N HN 0.367 nan 8.380 nan 0.000 0.515 83 L N 2.090 123.367 121.223 0.090 0.000 2.395 83 L HA 0.352 4.692 4.340 -0.000 0.000 0.269 83 L C -1.891 175.056 176.870 0.129 0.000 1.133 83 L CA -1.786 53.115 54.840 0.100 0.000 0.812 83 L CB 0.441 42.559 42.059 0.099 0.000 1.125 83 L HN -0.122 nan 8.230 nan 0.000 0.452 84 P HA 0.095 nan 4.420 nan 0.000 0.271 84 P C -0.946 176.508 177.300 0.257 0.000 1.216 84 P CA -0.327 62.910 63.100 0.228 0.000 0.771 84 P CB 1.286 33.178 31.700 0.320 0.000 0.864 85 L N 4.525 125.881 121.223 0.222 0.000 2.307 85 L HA 0.527 4.867 4.340 -0.000 0.000 0.284 85 L C -0.921 176.051 176.870 0.170 0.000 1.023 85 L CA -0.953 54.007 54.840 0.200 0.000 0.810 85 L CB 1.395 43.546 42.059 0.154 0.000 1.231 85 L HN 0.214 nan 8.230 nan 0.000 0.423 86 L N 5.917 127.269 121.223 0.214 0.000 2.309 86 L HA 0.747 5.087 4.340 -0.000 0.000 0.282 86 L C -1.214 175.747 176.870 0.152 0.000 1.036 86 L CA -0.135 54.795 54.840 0.150 0.000 0.806 86 L CB 1.749 43.971 42.059 0.273 0.000 1.220 86 L HN 0.451 nan 8.230 nan 0.000 0.429 87 V N 3.857 123.763 119.914 -0.013 0.000 2.540 87 V HA 0.326 4.446 4.120 -0.000 0.000 0.302 87 V C -0.864 175.023 176.094 -0.345 0.000 1.035 87 V CA -0.720 61.477 62.300 -0.171 0.000 0.873 87 V CB 1.731 33.444 31.823 -0.183 0.000 0.992 87 V HN 0.814 nan 8.190 nan 0.000 0.428 88 D N 4.738 124.888 120.400 -0.416 0.000 2.338 88 D HA 0.152 4.792 4.640 -0.000 0.000 0.255 88 D C 0.721 176.739 176.300 -0.470 0.000 1.237 88 D CA -0.181 53.420 54.000 -0.665 0.000 0.883 88 D CB 0.861 41.554 40.800 -0.178 0.000 1.087 88 D HN 0.611 nan 8.370 nan 0.000 0.485 89 I N -0.063 120.158 120.570 -0.582 0.000 3.889 89 I HA 0.174 4.344 4.170 -0.000 0.000 0.332 89 I C -0.098 175.554 176.117 -0.775 0.000 1.493 89 I CA -0.542 60.408 61.300 -0.584 0.000 1.158 89 I CB -0.079 37.619 38.000 -0.502 0.000 1.117 89 I HN 0.119 nan 8.210 nan 0.000 0.411 90 D N 2.652 122.745 120.400 -0.512 0.000 3.750 90 D HA -0.333 4.307 4.640 -0.000 0.000 0.149 90 D C 1.359 177.419 176.300 -0.399 0.000 0.867 90 D CA 3.124 56.875 54.000 -0.415 0.000 1.010 90 D CB -0.880 39.636 40.800 -0.472 0.000 0.462 90 D HN 0.544 nan 8.370 nan 0.000 0.436 91 T N -2.397 111.887 114.554 -0.451 0.000 3.107 91 T HA 0.430 4.780 4.350 -0.000 0.000 0.249 91 T C 1.456 175.974 174.700 -0.304 0.000 1.096 91 T CA 1.223 63.140 62.100 -0.305 0.000 1.012 91 T CB 0.526 69.264 68.868 -0.218 0.000 0.977 91 T HN 1.199 nan 8.240 nan 0.000 0.527 92 G N 0.951 109.456 108.800 -0.493 0.000 2.176 92 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.232 92 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.232 92 G C 0.241 175.178 174.900 0.061 0.000 0.986 92 G CA -0.284 44.677 45.100 -0.231 0.000 0.643 92 G HN 0.470 nan 8.290 nan 0.000 0.522 93 W N -0.859 120.452 121.300 0.018 0.000 5.563 93 W HA 0.003 4.663 4.660 -0.000 0.000 0.396 93 W C 1.070 177.608 176.519 0.031 0.000 1.519 93 W CA 1.397 58.760 57.345 0.030 0.000 0.953 93 W CB -2.020 27.467 29.460 0.045 0.000 2.691 93 W HN 2.013 nan 8.180 nan 0.000 1.444 94 G N -1.083 107.802 108.800 0.142 0.000 2.315 94 G HA2 0.382 4.342 3.960 -0.000 0.000 0.296 94 G HA3 0.382 4.342 3.960 -0.000 0.000 0.296 94 G C 0.226 175.158 174.900 0.052 0.000 1.289 94 G CA -0.193 44.971 45.100 0.106 0.000 0.996 94 G HN 0.668 nan 8.290 nan 0.000 0.487 95 G N -0.831 107.995 108.800 0.043 0.000 2.529 95 G HA2 0.570 4.530 3.960 -0.000 0.000 0.277 95 G HA3 0.570 4.530 3.960 -0.000 0.000 0.277 95 G C 1.640 176.507 174.900 -0.055 0.000 1.383 95 G CA 1.306 46.392 45.100 -0.022 0.000 1.050 95 G HN 1.939 nan 8.290 nan 0.000 0.526 96 A N -1.311 121.394 122.820 -0.192 0.000 1.972 96 A HA 0.085 4.405 4.320 -0.000 0.000 0.219 96 A C 2.062 179.549 177.584 -0.161 0.000 1.169 96 A CA 1.438 53.338 52.037 -0.229 0.000 0.635 96 A CB -0.444 18.340 19.000 -0.359 0.000 0.810 96 A HN 0.431 nan 8.150 nan 0.000 0.446 97 F N 0.804 120.774 119.950 0.033 0.000 2.234 97 F HA -0.090 4.437 4.527 -0.000 0.000 0.299 97 F C 2.262 178.092 175.800 0.050 0.000 1.087 97 F CA 0.992 59.013 58.000 0.035 0.000 1.340 97 F CB -0.721 38.296 39.000 0.028 0.000 1.031 97 F HN 0.342 nan 8.300 nan 0.000 0.500 98 N N 0.325 119.154 118.700 0.215 0.000 2.207 98 N HA -0.065 4.675 4.740 -0.000 0.000 0.182 98 N C 1.960 177.579 175.510 0.180 0.000 1.020 98 N CA 1.122 54.285 53.050 0.189 0.000 0.858 98 N CB -0.208 38.390 38.487 0.185 0.000 0.991 98 N HN 0.234 nan 8.380 nan 0.000 0.427 99 I N 1.979 122.627 120.570 0.130 0.000 2.208 99 I HA -0.257 3.913 4.170 -0.000 0.000 0.245 99 I C 2.619 178.810 176.117 0.123 0.000 1.097 99 I CA 0.855 62.221 61.300 0.110 0.000 1.363 99 I CB -0.339 37.684 38.000 0.038 0.000 1.051 99 I HN 0.090 nan 8.210 nan 0.000 0.413 100 A N 0.900 123.790 122.820 0.117 0.000 1.859 100 A HA -0.310 4.010 4.320 -0.000 0.000 0.217 100 A C 2.404 180.060 177.584 0.119 0.000 1.198 100 A CA 2.337 54.445 52.037 0.118 0.000 0.629 100 A CB -0.801 18.289 19.000 0.149 0.000 0.830 100 A HN 0.369 nan 8.150 nan 0.000 0.446 101 R N -1.095 119.484 120.500 0.132 0.000 2.103 101 R HA -0.145 4.195 4.340 -0.000 0.000 0.242 101 R C 2.239 178.621 176.300 0.136 0.000 1.142 101 R CA 2.348 58.512 56.100 0.106 0.000 0.960 101 R CB -0.863 29.496 30.300 0.100 0.000 0.858 101 R HN 0.504 nan 8.270 nan 0.000 0.439 102 T N 1.190 115.874 114.554 0.216 0.000 2.684 102 T HA -0.107 4.243 4.350 -0.000 0.000 0.267 102 T C 1.695 176.622 174.700 0.379 0.000 1.036 102 T CA 1.449 63.765 62.100 0.360 0.000 1.148 102 T CB -0.108 69.024 68.868 0.439 0.000 0.863 102 T HN 0.122 nan 8.240 nan 0.000 0.436 103 I N 1.213 121.925 120.570 0.237 0.000 2.226 103 I HA -0.098 4.072 4.170 -0.000 0.000 0.245 103 I C 2.501 178.643 176.117 0.041 0.000 1.100 103 I CA 1.392 62.801 61.300 0.182 0.000 1.374 103 I CB -1.036 37.045 38.000 0.134 0.000 1.057 103 I HN 0.247 nan 8.210 nan 0.000 0.413 104 R N 0.326 120.842 120.500 0.026 0.000 2.073 104 R HA -0.108 4.232 4.340 -0.000 0.000 0.234 104 R C 2.496 178.761 176.300 -0.058 0.000 1.134 104 R CA 1.725 57.798 56.100 -0.046 0.000 0.952 104 R CB -0.279 30.010 30.300 -0.018 0.000 0.850 104 R HN 0.297 nan 8.270 nan 0.000 0.433 105 S N 0.486 116.176 115.700 -0.017 0.000 2.368 105 S HA -0.100 4.370 4.470 -0.000 0.000 0.225 105 S C 1.626 176.105 174.600 -0.201 0.000 1.030 105 S CA 1.280 59.405 58.200 -0.125 0.000 0.999 105 S CB -0.246 62.852 63.200 -0.170 0.000 0.844 105 S HN 0.197 nan 8.310 nan 0.000 0.459 106 F N 1.312 121.257 119.950 -0.007 0.000 2.325 106 F HA 0.146 4.673 4.527 -0.000 0.000 0.299 106 F C 1.935 177.714 175.800 -0.035 0.000 1.090 106 F CA 0.325 58.352 58.000 0.045 0.000 1.392 106 F CB -0.489 38.621 39.000 0.183 0.000 1.053 106 F HN 0.142 nan 8.300 nan 0.000 0.521 107 I N -0.018 120.457 120.570 -0.158 0.000 2.142 107 I HA -0.318 3.852 4.170 -0.000 0.000 0.240 107 I C 2.525 178.566 176.117 -0.127 0.000 1.078 107 I CA 1.466 62.537 61.300 -0.381 0.000 1.343 107 I CB -0.480 37.159 38.000 -0.602 0.000 1.046 107 I HN 0.018 nan 8.210 nan 0.000 0.405 108 K N 1.175 121.507 120.400 -0.113 0.000 2.147 108 K HA -0.151 4.169 4.320 -0.000 0.000 0.205 108 K C 2.009 178.576 176.600 -0.055 0.000 1.049 108 K CA 1.352 57.592 56.287 -0.078 0.000 0.936 108 K CB -0.079 32.369 32.500 -0.087 0.000 0.722 108 K HN 0.324 nan 8.250 nan 0.000 0.446 109 A N 0.113 122.894 122.820 -0.065 0.000 2.209 109 A HA 0.078 4.398 4.320 -0.000 0.000 0.212 109 A C 1.276 178.882 177.584 0.037 0.000 1.158 109 A CA 1.112 53.121 52.037 -0.047 0.000 0.742 109 A CB -0.500 18.425 19.000 -0.125 0.000 0.790 109 A HN 0.540 nan 8.150 nan 0.000 0.472 110 G N -1.623 107.219 108.800 0.069 0.000 2.132 110 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.234 110 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.234 110 G C 0.122 175.130 174.900 0.181 0.000 0.989 110 G CA 0.054 45.219 45.100 0.108 0.000 0.676 110 G HN 0.806 nan 8.290 nan 0.000 0.522 111 V N 0.183 120.258 119.914 0.267 0.000 2.715 111 V HA 0.528 4.648 4.120 -0.000 0.000 0.299 111 V C 1.769 178.077 176.094 0.356 0.000 1.054 111 V CA 0.943 63.440 62.300 0.328 0.000 1.077 111 V CB 1.445 33.542 31.823 0.456 0.000 0.972 111 V HN 0.569 nan 8.190 nan 0.000 0.484 112 G N 2.127 111.033 108.800 0.176 0.000 2.838 112 G HA2 0.551 4.511 3.960 -0.000 0.000 0.210 112 G HA3 0.551 4.511 3.960 -0.000 0.000 0.210 112 G C 0.278 175.006 174.900 -0.287 0.000 1.153 112 G CA 0.773 45.928 45.100 0.092 0.000 0.778 112 G HN 1.156 nan 8.290 nan 0.000 0.539 113 A N -1.641 120.867 122.820 -0.520 0.000 2.586 113 A HA 0.702 5.022 4.320 -0.000 0.000 0.291 113 A C -2.006 175.215 177.584 -0.605 0.000 1.062 113 A CA -0.361 51.153 52.037 -0.871 0.000 0.666 113 A CB 1.407 19.526 19.000 -1.468 0.000 1.281 113 A HN 0.897 nan 8.150 nan 0.000 0.421 114 V N 0.993 120.593 119.914 -0.523 0.000 3.023 114 V HA 0.630 4.750 4.120 -0.000 0.000 0.294 114 V C -1.840 174.159 176.094 -0.159 0.000 1.324 114 V CA -0.230 61.882 62.300 -0.315 0.000 0.979 114 V CB 2.512 34.157 31.823 -0.296 0.000 1.093 114 V HN 1.897 nan 8.190 nan 0.000 0.434 115 H N 4.487 123.498 119.070 -0.098 0.000 2.637 115 H HA 0.864 5.420 4.556 -0.000 0.000 0.363 115 H C -1.623 173.651 175.328 -0.090 0.000 1.131 115 H CA -0.875 55.149 56.048 -0.039 0.000 1.183 115 H CB 1.748 31.580 29.762 0.116 0.000 1.637 115 H HN 0.680 nan 8.280 nan 0.000 0.531 116 L N 2.679 123.952 121.223 0.083 0.000 2.370 116 L HA 0.476 4.816 4.340 -0.000 0.000 0.266 116 L C -0.864 175.981 176.870 -0.041 0.000 1.002 116 L CA -0.806 54.005 54.840 -0.049 0.000 0.818 116 L CB 2.070 44.065 42.059 -0.106 0.000 1.325 116 L HN 1.028 nan 8.230 nan 0.000 0.418 117 E N 0.612 120.751 120.200 -0.101 0.000 2.359 117 E HA 0.280 4.630 4.350 -0.000 0.000 0.266 117 E C -1.382 175.131 176.600 -0.143 0.000 0.920 117 E CA -0.742 55.581 56.400 -0.127 0.000 0.788 117 E CB 1.921 31.546 29.700 -0.124 0.000 1.279 117 E HN 0.582 nan 8.360 nan 0.000 0.438 118 D N 0.929 121.256 120.400 -0.122 0.000 2.538 118 D HA 0.035 4.675 4.640 -0.000 0.000 0.234 118 D C -0.093 176.175 176.300 -0.053 0.000 1.191 118 D CA -0.325 53.624 54.000 -0.085 0.000 0.828 118 D CB 0.146 40.941 40.800 -0.009 0.000 0.981 118 D HN 0.146 nan 8.370 nan 0.000 0.490 119 Q N 0.052 119.809 119.800 -0.072 0.000 2.500 119 Q HA 0.233 4.573 4.340 -0.000 0.000 0.215 119 Q C 0.298 176.271 176.000 -0.046 0.000 1.062 119 Q CA -0.566 55.205 55.803 -0.053 0.000 0.996 119 Q CB 1.011 29.713 28.738 -0.061 0.000 1.239 119 Q HN 0.092 nan 8.270 nan 0.000 0.578 120 V N 0.023 119.920 119.914 -0.028 0.000 2.775 120 V HA 0.421 4.541 4.120 -0.000 0.000 0.299 120 V C 0.560 176.635 176.094 -0.033 0.000 1.062 120 V CA -0.022 62.261 62.300 -0.029 0.000 1.063 120 V CB 1.286 33.097 31.823 -0.021 0.000 0.994 120 V HN 0.804 nan 8.190 nan 0.000 0.483 121 G N 2.489 111.267 108.800 -0.036 0.000 2.372 121 G HA2 0.479 4.439 3.960 -0.000 0.000 0.323 121 G HA3 0.479 4.439 3.960 -0.000 0.000 0.323 121 G C -0.348 174.544 174.900 -0.015 0.000 1.152 121 G CA -0.430 44.653 45.100 -0.028 0.000 0.906 121 G HN 0.841 nan 8.290 nan 0.000 0.460 122 Q N 0.594 120.400 119.800 0.010 0.000 3.019 122 Q HA -0.218 4.122 4.340 -0.000 0.000 0.077 122 Q C -0.275 175.719 176.000 -0.010 0.000 1.589 122 Q CA 1.041 56.858 55.803 0.024 0.000 0.362 122 Q CB -0.015 28.747 28.738 0.039 0.000 0.627 122 Q HN 0.605 nan 8.270 nan 0.000 0.332 123 K N 2.864 123.247 120.400 -0.027 0.000 2.393 123 K HA 0.455 4.775 4.320 -0.000 0.000 0.241 123 K C -0.149 176.426 176.600 -0.042 0.000 1.055 123 K CA -0.849 55.370 56.287 -0.114 0.000 0.951 123 K CB 0.866 33.138 32.500 -0.380 0.000 1.285 123 K HN 0.636 nan 8.250 nan 0.000 0.500 124 R N 0.092 120.560 120.500 -0.054 0.000 2.467 124 R HA -0.262 4.078 4.340 -0.000 0.000 0.278 124 R C 1.181 177.516 176.300 0.058 0.000 0.971 124 R CA 0.608 56.714 56.100 0.010 0.000 1.080 124 R CB -0.044 30.267 30.300 0.017 0.000 0.855 124 R HN 0.836 nan 8.270 nan 0.000 0.429 125 C N 2.803 122.132 119.300 0.049 0.000 2.359 125 C HA -0.128 4.332 4.460 -0.000 0.000 0.277 125 C C 2.277 177.308 174.990 0.069 0.000 1.192 125 C CA 1.724 60.773 59.018 0.052 0.000 1.759 125 C CB -1.438 26.325 27.740 0.037 0.000 2.038 125 C HN 0.926 nan 8.230 nan 0.000 0.448 126 G N -0.766 108.075 108.800 0.068 0.000 3.026 126 G HA2 0.095 4.055 3.960 -0.000 0.000 0.208 126 G HA3 0.095 4.055 3.960 -0.000 0.000 0.208 126 G C 0.537 175.487 174.900 0.083 0.000 1.169 126 G CA -0.041 45.096 45.100 0.061 0.000 0.788 126 G HN 0.874 nan 8.290 nan 0.000 0.533 127 H N 0.992 120.068 119.070 0.010 0.000 2.886 127 H HA 0.198 4.754 4.556 0.000 0.000 0.329 127 H C -0.147 175.188 175.328 0.010 0.000 1.044 127 H CA -0.267 55.787 56.048 0.009 0.000 1.456 127 H CB 0.674 30.441 29.762 0.009 0.000 1.464 127 H HN -0.003 nan 8.280 nan 0.000 0.573 128 R N 6.380 126.633 120.500 -0.413 0.000 2.242 128 R HA 0.211 4.551 4.340 -0.000 0.000 0.334 128 R C -1.982 174.083 176.300 -0.392 0.000 1.071 128 R CA -1.256 54.666 56.100 -0.297 0.000 0.922 128 R CB 0.099 30.275 30.300 -0.206 0.000 1.023 128 R HN 0.578 nan 8.270 nan 0.000 0.458 129 P HA 0.361 nan 4.420 nan 0.000 0.278 129 P C 0.038 177.298 177.300 -0.067 0.000 1.270 129 P CA -0.258 62.802 63.100 -0.067 0.000 0.800 129 P CB 0.608 32.313 31.700 0.009 0.000 1.142 130 G N -1.645 107.150 108.800 -0.007 0.000 2.357 130 G HA2 0.100 4.060 3.960 -0.000 0.000 0.289 130 G HA3 0.100 4.060 3.960 -0.000 0.000 0.289 130 G C -1.675 173.237 174.900 0.020 0.000 1.302 130 G CA -0.869 44.229 45.100 -0.003 0.000 0.936 130 G HN 0.402 nan 8.290 nan 0.000 0.513 131 K N 0.646 121.054 120.400 0.014 0.000 2.234 131 K HA 0.550 4.870 4.320 -0.000 0.000 0.282 131 K C -0.493 176.121 176.600 0.022 0.000 1.039 131 K CA -0.237 56.056 56.287 0.011 0.000 0.928 131 K CB 1.751 34.250 32.500 -0.001 0.000 1.039 131 K HN 0.634 nan 8.250 nan 0.000 0.470 132 E N 2.496 122.706 120.200 0.018 0.000 2.522 132 E HA 0.102 4.452 4.350 -0.000 0.000 0.315 132 E C -1.462 175.141 176.600 0.006 0.000 0.917 132 E CA -0.493 55.920 56.400 0.020 0.000 0.796 132 E CB 0.887 30.613 29.700 0.044 0.000 1.323 132 E HN 0.575 nan 8.360 nan 0.000 0.397 133 C N 3.521 122.824 119.300 0.005 0.000 2.536 133 C HA 0.449 4.909 4.460 -0.000 0.000 0.396 133 C C 0.701 175.695 174.990 0.007 0.000 1.279 133 C CA -0.677 58.345 59.018 0.006 0.000 2.148 133 C CB -0.085 27.665 27.740 0.018 0.000 2.584 133 C HN 0.506 nan 8.230 nan 0.000 0.579 134 V N 1.948 121.865 119.914 0.006 0.000 3.083 134 V HA 0.456 4.576 4.120 -0.000 0.000 0.306 134 V C -2.318 173.791 176.094 0.024 0.000 1.077 134 V CA -1.815 60.487 62.300 0.005 0.000 1.073 134 V CB -0.546 31.272 31.823 -0.008 0.000 1.081 134 V HN 0.762 nan 8.190 nan 0.000 0.474 135 P HA 0.092 nan 4.420 nan 0.000 0.266 135 P C 0.698 178.034 177.300 0.059 0.000 1.186 135 P CA 0.772 63.889 63.100 0.027 0.000 0.767 135 P CB 0.382 32.090 31.700 0.014 0.000 0.820 136 A N 3.026 125.889 122.820 0.072 0.000 2.070 136 A HA -0.060 4.260 4.320 -0.000 0.000 0.220 136 A C 2.223 179.888 177.584 0.134 0.000 1.159 136 A CA 1.928 54.050 52.037 0.142 0.000 0.656 136 A CB -1.410 17.627 19.000 0.062 0.000 0.800 136 A HN 0.651 nan 8.150 nan 0.000 0.453 137 G N -0.142 108.697 108.800 0.065 0.000 2.524 137 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.215 137 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.215 137 G C 1.320 176.241 174.900 0.035 0.000 1.239 137 G CA 1.228 46.354 45.100 0.043 0.000 0.798 137 G HN 0.497 nan 8.290 nan 0.000 0.557 138 E N -0.065 120.145 120.200 0.017 0.000 2.172 138 E HA -0.305 4.045 4.350 -0.000 0.000 0.213 138 E C 2.309 178.896 176.600 -0.022 0.000 1.051 138 E CA 2.154 58.551 56.400 -0.005 0.000 0.860 138 E CB -0.419 29.276 29.700 -0.008 0.000 0.755 138 E HN 0.410 nan 8.360 nan 0.000 0.462 139 M N -1.028 118.566 119.600 -0.010 0.000 2.200 139 M HA -0.030 4.450 4.480 -0.000 0.000 0.265 139 M C 1.997 178.229 176.300 -0.113 0.000 1.066 139 M CA 1.081 56.316 55.300 -0.108 0.000 1.127 139 M CB -0.162 32.319 32.600 -0.198 0.000 1.379 139 M HN 0.081 nan 8.290 nan 0.000 0.420 140 V N 0.910 120.839 119.914 0.025 0.000 2.332 140 V HA -0.320 3.800 4.120 -0.000 0.000 0.248 140 V C 1.937 178.029 176.094 -0.004 0.000 1.055 140 V CA 2.199 64.529 62.300 0.050 0.000 1.038 140 V CB -1.072 30.818 31.823 0.112 0.000 0.651 140 V HN 0.443 nan 8.190 nan 0.000 0.450 141 D N -0.235 120.156 120.400 -0.015 0.000 2.106 141 D HA -0.166 4.474 4.640 -0.000 0.000 0.191 141 D C 2.437 178.705 176.300 -0.052 0.000 0.997 141 D CA 1.347 55.327 54.000 -0.034 0.000 0.834 141 D CB -0.284 40.490 40.800 -0.042 0.000 0.956 141 D HN 0.359 nan 8.370 nan 0.000 0.448 142 R N 0.084 120.541 120.500 -0.071 0.000 2.073 142 R HA -0.072 4.268 4.340 -0.000 0.000 0.234 142 R C 2.608 178.865 176.300 -0.072 0.000 1.134 142 R CA 0.821 56.872 56.100 -0.082 0.000 0.952 142 R CB -0.528 29.707 30.300 -0.109 0.000 0.850 142 R HN 0.310 nan 8.270 nan 0.000 0.433 143 I N 0.952 121.469 120.570 -0.088 0.000 2.179 143 I HA -0.283 3.887 4.170 -0.000 0.000 0.242 143 I C 2.406 178.512 176.117 -0.019 0.000 1.088 143 I CA 1.412 62.674 61.300 -0.063 0.000 1.357 143 I CB -0.320 37.632 38.000 -0.081 0.000 1.051 143 I HN 0.127 nan 8.210 nan 0.000 0.409 144 K N 0.964 121.355 120.400 -0.015 0.000 2.044 144 K HA -0.207 4.113 4.320 -0.000 0.000 0.210 144 K C 2.293 178.893 176.600 -0.000 0.000 1.049 144 K CA 1.717 58.004 56.287 -0.001 0.000 0.927 144 K CB -0.298 32.200 32.500 -0.003 0.000 0.713 144 K HN 0.346 nan 8.250 nan 0.000 0.443 145 A N 1.163 123.973 122.820 -0.016 0.000 1.908 145 A HA -0.165 4.155 4.320 -0.000 0.000 0.218 145 A C 2.310 179.905 177.584 0.019 0.000 1.181 145 A CA 1.999 54.029 52.037 -0.012 0.000 0.627 145 A CB -0.704 18.272 19.000 -0.039 0.000 0.818 145 A HN 0.385 nan 8.150 nan 0.000 0.445 146 A N -0.510 122.322 122.820 0.021 0.000 1.873 146 A HA 0.017 4.337 4.320 -0.000 0.000 0.215 146 A C 2.201 179.826 177.584 0.069 0.000 1.186 146 A CA 1.794 53.861 52.037 0.051 0.000 0.616 146 A CB -0.990 18.035 19.000 0.042 0.000 0.823 146 A HN 0.482 nan 8.150 nan 0.000 0.442 147 V N 0.831 120.778 119.914 0.055 0.000 2.407 147 V HA -0.258 3.862 4.120 -0.000 0.000 0.248 147 V C 2.271 178.400 176.094 0.058 0.000 1.055 147 V CA 2.448 64.786 62.300 0.064 0.000 1.049 147 V CB -0.987 30.866 31.823 0.050 0.000 0.662 147 V HN 0.795 nan 8.190 nan 0.000 0.455 148 D N 0.942 121.369 120.400 0.045 0.000 2.117 148 D HA -0.113 4.527 4.640 -0.000 0.000 0.198 148 D C 2.028 178.355 176.300 0.045 0.000 0.982 148 D CA 1.415 55.440 54.000 0.042 0.000 0.828 148 D CB -0.172 40.648 40.800 0.035 0.000 0.967 148 D HN 0.352 nan 8.370 nan 0.000 0.464 149 A N 0.025 122.875 122.820 0.050 0.000 2.119 149 A HA -0.045 4.275 4.320 -0.000 0.000 0.217 149 A C 1.507 179.107 177.584 0.028 0.000 1.153 149 A CA 0.089 52.153 52.037 0.046 0.000 0.692 149 A CB -0.500 18.535 19.000 0.059 0.000 0.799 149 A HN 0.157 nan 8.150 nan 0.000 0.458 150 R N 1.451 121.978 120.500 0.045 0.000 2.446 150 R HA 0.038 4.378 4.340 -0.000 0.000 0.314 150 R C 0.778 177.089 176.300 0.019 0.000 1.003 150 R CA 1.066 57.190 56.100 0.039 0.000 1.018 150 R CB 0.281 30.655 30.300 0.122 0.000 0.945 150 R HN 0.450 nan 8.270 nan 0.000 0.419 151 T N -0.627 113.912 114.554 -0.025 0.000 3.060 151 T HA 0.026 4.376 4.350 -0.000 0.000 0.249 151 T C 0.119 174.823 174.700 0.006 0.000 1.079 151 T CA -0.146 61.947 62.100 -0.012 0.000 1.013 151 T CB 0.235 69.085 68.868 -0.031 0.000 0.975 151 T HN 0.476 nan 8.240 nan 0.000 0.518 152 D N 0.817 121.230 120.400 0.023 0.000 2.478 152 D HA 0.215 4.855 4.640 -0.000 0.000 0.240 152 D C 0.396 176.766 176.300 0.118 0.000 1.364 152 D CA -0.485 53.550 54.000 0.058 0.000 0.987 152 D CB 1.729 42.554 40.800 0.043 0.000 1.328 152 D HN 0.155 nan 8.370 nan 0.000 0.584 153 E N 0.833 121.093 120.200 0.100 0.000 2.333 153 E HA -0.144 4.206 4.350 -0.000 0.000 0.198 153 E C 1.817 178.494 176.600 0.127 0.000 1.007 153 E CA 1.460 57.927 56.400 0.111 0.000 0.845 153 E CB -0.023 29.724 29.700 0.079 0.000 0.766 153 E HN 0.664 nan 8.360 nan 0.000 0.507 154 T N -0.522 114.112 114.554 0.132 0.000 2.881 154 T HA -0.205 4.145 4.350 -0.000 0.000 0.270 154 T C 0.626 175.423 174.700 0.161 0.000 1.068 154 T CA 0.120 62.300 62.100 0.132 0.000 1.131 154 T CB -0.520 68.422 68.868 0.124 0.000 0.871 154 T HN 0.109 nan 8.240 nan 0.000 0.479 155 F N 3.048 123.018 119.950 0.033 0.000 2.590 155 F HA 0.363 4.890 4.527 0.000 0.000 0.389 155 F C -0.093 175.700 175.800 -0.011 0.000 1.049 155 F CA -0.934 57.074 58.000 0.013 0.000 1.199 155 F CB 0.381 39.395 39.000 0.023 0.000 1.058 155 F HN -0.100 nan 8.300 nan 0.000 0.556 156 V N 8.548 128.141 119.914 -0.536 0.000 2.432 156 V HA 0.193 4.313 4.120 -0.000 0.000 0.271 156 V C 0.199 176.002 176.094 -0.486 0.000 1.046 156 V CA -0.455 61.596 62.300 -0.414 0.000 0.945 156 V CB 0.859 32.408 31.823 -0.458 0.000 0.992 156 V HN 0.480 nan 8.190 nan 0.000 0.471 157 I N 6.072 126.514 120.570 -0.214 0.000 2.330 157 I HA 0.474 4.644 4.170 -0.000 0.000 0.289 157 I C -0.054 176.018 176.117 -0.074 0.000 1.001 157 I CA 0.019 61.239 61.300 -0.133 0.000 1.193 157 I CB 1.281 39.274 38.000 -0.013 0.000 1.345 157 I HN 0.573 nan 8.210 nan 0.000 0.461 158 M N 6.033 125.597 119.600 -0.060 0.000 2.227 158 M HA 0.751 5.231 4.480 -0.000 0.000 0.335 158 M C -0.825 175.510 176.300 0.058 0.000 1.053 158 M CA -0.465 54.846 55.300 0.018 0.000 0.973 158 M CB 1.416 34.037 32.600 0.035 0.000 1.623 158 M HN 0.682 nan 8.290 nan 0.000 0.434 159 A N 5.469 128.328 122.820 0.065 0.000 2.274 159 A HA 0.601 4.921 4.320 -0.000 0.000 0.309 159 A C -0.692 176.934 177.584 0.071 0.000 1.226 159 A CA -0.696 51.353 52.037 0.019 0.000 0.853 159 A CB 0.615 19.605 19.000 -0.017 0.000 1.146 159 A HN 0.956 nan 8.150 nan 0.000 0.518 160 R N 1.600 122.083 120.500 -0.028 0.000 2.514 160 R HA 0.604 4.944 4.340 -0.000 0.000 0.301 160 R C -1.036 175.178 176.300 -0.143 0.000 0.962 160 R CA -0.087 55.910 56.100 -0.171 0.000 0.882 160 R CB 1.481 31.457 30.300 -0.540 0.000 1.143 160 R HN 0.650 nan 8.270 nan 0.000 0.452 161 T N 1.464 115.950 114.554 -0.114 0.000 2.848 161 T HA 0.222 4.572 4.350 -0.000 0.000 0.285 161 T C -0.487 174.158 174.700 -0.091 0.000 0.995 161 T CA -0.626 61.468 62.100 -0.011 0.000 0.970 161 T CB 1.325 70.303 68.868 0.184 0.000 0.976 161 T HN 0.637 nan 8.240 nan 0.000 0.441 162 D N 3.179 123.537 120.400 -0.070 0.000 2.402 162 D HA 0.271 4.911 4.640 -0.000 0.000 0.216 162 D C 1.664 177.950 176.300 -0.023 0.000 1.128 162 D CA 0.061 54.019 54.000 -0.071 0.000 0.833 162 D CB 0.690 41.442 40.800 -0.080 0.000 0.971 162 D HN 0.671 nan 8.370 nan 0.000 0.503 163 A N 0.949 123.776 122.820 0.011 0.000 1.930 163 A HA -0.064 4.256 4.320 -0.000 0.000 0.217 163 A C 2.342 179.937 177.584 0.018 0.000 1.175 163 A CA 1.631 53.682 52.037 0.023 0.000 0.627 163 A CB -0.360 18.665 19.000 0.042 0.000 0.815 163 A HN 0.238 nan 8.150 nan 0.000 0.443 164 A N 0.299 123.134 122.820 0.025 0.000 1.894 164 A HA -0.122 4.198 4.320 -0.000 0.000 0.220 164 A C 2.563 180.149 177.584 0.004 0.000 1.237 164 A CA 3.139 55.189 52.037 0.021 0.000 0.660 164 A CB -1.404 17.599 19.000 0.004 0.000 0.835 164 A HN 1.355 nan 8.150 nan 0.000 0.461 165 A N -1.166 121.649 122.820 -0.007 0.000 1.927 165 A HA 0.038 4.358 4.320 -0.000 0.000 0.220 165 A C 2.381 179.964 177.584 -0.002 0.000 1.185 165 A CA 2.998 55.030 52.037 -0.007 0.000 0.639 165 A CB -0.829 18.165 19.000 -0.012 0.000 0.820 165 A HN 1.437 nan 8.150 nan 0.000 0.451 166 A N -1.932 120.888 122.820 0.000 0.000 2.167 166 A HA 0.300 4.620 4.320 -0.000 0.000 0.208 166 A C 1.448 179.033 177.584 0.002 0.000 1.198 166 A CA 0.767 52.805 52.037 0.002 0.000 0.863 166 A CB 0.231 19.233 19.000 0.003 0.000 0.904 166 A HN 0.510 nan 8.150 nan 0.000 0.484 167 E N -0.649 119.552 120.200 0.003 0.000 2.562 167 E HA 0.401 4.751 4.350 -0.000 0.000 0.214 167 E C 0.498 177.098 176.600 -0.001 0.000 0.979 167 E CA 0.104 56.504 56.400 0.000 0.000 1.002 167 E CB 0.789 30.489 29.700 -0.000 0.000 1.048 167 E HN 0.634 nan 8.360 nan 0.000 0.488 168 G N 1.925 110.727 108.800 0.003 0.000 2.731 168 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.686 168 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.686 168 G C 0.446 175.354 174.900 0.012 0.000 1.395 168 G CA -0.139 44.964 45.100 0.004 0.000 0.870 168 G HN 0.305 nan 8.290 nan 0.000 0.591 169 I N -0.715 119.866 120.570 0.019 0.000 2.335 169 I HA -0.125 4.045 4.170 -0.000 0.000 0.251 169 I C 1.809 177.936 176.117 0.017 0.000 1.129 169 I CA 2.482 63.812 61.300 0.049 0.000 1.402 169 I CB -0.092 37.939 38.000 0.053 0.000 1.069 169 I HN 0.555 nan 8.210 nan 0.000 0.424 170 D N 1.449 121.836 120.400 -0.022 0.000 2.123 170 D HA -0.090 4.550 4.640 -0.000 0.000 0.200 170 D C 2.365 178.619 176.300 -0.078 0.000 0.976 170 D CA 1.450 55.413 54.000 -0.063 0.000 0.831 170 D CB -0.193 40.574 40.800 -0.054 0.000 0.974 170 D HN 0.549 nan 8.370 nan 0.000 0.469 171 A N 1.664 124.455 122.820 -0.049 0.000 1.873 171 A HA -0.185 4.135 4.320 -0.000 0.000 0.218 171 A C 2.390 179.934 177.584 -0.065 0.000 1.193 171 A CA 2.699 54.705 52.037 -0.052 0.000 0.629 171 A CB -0.902 18.081 19.000 -0.027 0.000 0.826 171 A HN 0.249 nan 8.150 nan 0.000 0.447 172 A N -0.261 122.551 122.820 -0.014 0.000 1.892 172 A HA -0.160 4.160 4.320 -0.000 0.000 0.218 172 A C 2.151 179.696 177.584 -0.065 0.000 1.188 172 A CA 1.733 53.801 52.037 0.052 0.000 0.631 172 A CB -0.697 18.432 19.000 0.216 0.000 0.822 172 A HN 0.530 nan 8.150 nan 0.000 0.447 173 I N -0.860 119.559 120.570 -0.251 0.000 2.264 173 I HA -0.262 3.908 4.170 -0.000 0.000 0.248 173 I C 2.612 178.503 176.117 -0.376 0.000 1.111 173 I CA 1.677 62.626 61.300 -0.585 0.000 1.382 173 I CB -0.297 37.392 38.000 -0.519 0.000 1.060 173 I HN 0.468 nan 8.210 nan 0.000 0.418 174 E N 0.589 120.637 120.200 -0.252 0.000 2.047 174 E HA -0.199 4.151 4.350 -0.000 0.000 0.191 174 E C 2.381 178.815 176.600 -0.276 0.000 0.987 174 E CA 0.928 57.199 56.400 -0.215 0.000 0.799 174 E CB 0.089 29.699 29.700 -0.151 0.000 0.752 174 E HN 0.378 nan 8.360 nan 0.000 0.449 175 R N 0.275 120.578 120.500 -0.328 0.000 2.080 175 R HA -0.157 4.183 4.340 -0.000 0.000 0.236 175 R C 2.393 178.114 176.300 -0.964 0.000 1.137 175 R CA 1.372 57.103 56.100 -0.615 0.000 0.943 175 R CB -0.411 29.582 30.300 -0.512 0.000 0.846 175 R HN 0.111 nan 8.270 nan 0.000 0.431 176 A N 1.149 123.636 122.820 -0.555 0.000 1.948 176 A HA -0.180 4.140 4.320 -0.000 0.000 0.220 176 A C 2.167 179.650 177.584 -0.168 0.000 1.177 176 A CA 1.415 53.297 52.037 -0.258 0.000 0.636 176 A CB -0.603 18.401 19.000 0.007 0.000 0.815 176 A HN 0.241 nan 8.150 nan 0.000 0.449 177 I N -0.578 119.865 120.570 -0.211 0.000 2.315 177 I HA -0.258 3.912 4.170 -0.000 0.000 0.248 177 I C 2.862 178.930 176.117 -0.081 0.000 1.117 177 I CA 1.030 62.257 61.300 -0.121 0.000 1.404 177 I CB -0.327 37.595 38.000 -0.129 0.000 1.071 177 I HN 0.389 nan 8.210 nan 0.000 0.419 178 A N 0.020 122.750 122.820 -0.150 0.000 2.014 178 A HA -0.177 4.143 4.320 -0.000 0.000 0.218 178 A C 2.022 179.679 177.584 0.122 0.000 1.163 178 A CA 1.142 53.147 52.037 -0.054 0.000 0.652 178 A CB -0.552 18.388 19.000 -0.099 0.000 0.808 178 A HN 0.343 nan 8.150 nan 0.000 0.449 179 Y N -0.265 120.041 120.300 0.009 0.000 2.220 179 Y HA -0.074 4.476 4.550 -0.000 0.000 0.291 179 Y C 2.608 178.522 175.900 0.023 0.000 1.129 179 Y CA 0.543 58.654 58.100 0.019 0.000 1.161 179 Y CB -1.124 37.357 38.460 0.034 0.000 0.997 179 Y HN 0.098 nan 8.280 nan 0.000 0.522 180 V N 0.264 120.287 119.914 0.182 0.000 2.407 180 V HA -0.217 3.903 4.120 -0.000 0.000 0.248 180 V C 2.243 178.383 176.094 0.077 0.000 1.055 180 V CA 1.733 64.097 62.300 0.108 0.000 1.049 180 V CB -0.485 31.383 31.823 0.073 0.000 0.662 180 V HN 0.290 nan 8.190 nan 0.000 0.455 181 E N 1.041 121.281 120.200 0.067 0.000 2.058 181 E HA -0.231 4.119 4.350 -0.000 0.000 0.194 181 E C 2.337 178.972 176.600 0.059 0.000 0.997 181 E CA 1.726 58.156 56.400 0.049 0.000 0.801 181 E CB -0.623 29.099 29.700 0.036 0.000 0.746 181 E HN 0.593 nan 8.360 nan 0.000 0.450 182 A N -0.215 122.655 122.820 0.083 0.000 2.172 182 A HA 0.118 4.438 4.320 -0.000 0.000 0.216 182 A C 1.794 179.410 177.584 0.054 0.000 1.154 182 A CA 1.691 53.769 52.037 0.069 0.000 0.701 182 A CB -0.190 18.859 19.000 0.083 0.000 0.789 182 A HN 0.380 nan 8.150 nan 0.000 0.465 183 G N -2.871 105.965 108.800 0.060 0.000 2.227 183 G HA2 0.221 4.181 3.960 -0.000 0.000 0.168 183 G HA3 0.221 4.181 3.960 -0.000 0.000 0.168 183 G C 0.376 175.307 174.900 0.052 0.000 1.006 183 G CA 0.020 45.151 45.100 0.051 0.000 0.684 183 G HN 1.463 nan 8.290 nan 0.000 0.489 184 A N 0.560 123.417 122.820 0.062 0.000 2.540 184 A HA 0.484 4.804 4.320 -0.000 0.000 0.239 184 A C 1.151 178.771 177.584 0.060 0.000 1.061 184 A CA 1.067 53.138 52.037 0.057 0.000 0.758 184 A CB 0.241 19.290 19.000 0.081 0.000 0.991 184 A HN 0.232 nan 8.150 nan 0.000 0.502 185 D N 1.207 121.631 120.400 0.040 0.000 2.240 185 D HA 0.091 4.731 4.640 -0.000 0.000 0.206 185 D C 0.436 176.770 176.300 0.056 0.000 0.963 185 D CA 1.316 55.340 54.000 0.040 0.000 0.863 185 D CB 0.132 40.940 40.800 0.012 0.000 0.973 185 D HN 0.682 nan 8.370 nan 0.000 0.501 186 M N 0.135 119.771 119.600 0.060 0.000 2.622 186 M HA 0.378 4.858 4.480 -0.000 0.000 0.276 186 M C -1.351 175.016 176.300 0.111 0.000 1.265 186 M CA -0.803 54.546 55.300 0.082 0.000 0.850 186 M CB 3.204 35.846 32.600 0.070 0.000 1.720 186 M HN -0.346 nan 8.290 nan 0.000 0.465 187 I N 1.527 122.180 120.570 0.139 0.000 2.545 187 I HA 0.435 4.605 4.170 -0.000 0.000 0.292 187 I C -1.429 174.792 176.117 0.174 0.000 1.040 187 I CA -0.436 60.979 61.300 0.193 0.000 1.068 187 I CB 1.892 40.067 38.000 0.291 0.000 1.251 187 I HN 0.714 nan 8.210 nan 0.000 0.424 188 F N 8.214 128.142 119.950 -0.038 0.000 2.363 188 F HA 0.444 4.971 4.527 0.000 0.000 0.366 188 F C -2.327 173.374 175.800 -0.165 0.000 1.083 188 F CA -2.129 55.793 58.000 -0.130 0.000 1.176 188 F CB 1.567 40.443 39.000 -0.207 0.000 1.432 188 F HN 0.195 nan 8.300 nan 0.000 0.482 189 P HA 0.116 nan 4.420 nan 0.000 0.287 189 P C -0.692 176.557 177.300 -0.086 0.000 1.307 189 P CA -0.012 62.946 63.100 -0.236 0.000 0.777 189 P CB 1.269 32.377 31.700 -0.987 0.000 0.883 190 E N 2.699 122.815 120.200 -0.141 0.000 2.366 190 E HA 0.290 4.640 4.350 -0.000 0.000 0.266 190 E C 0.388 176.943 176.600 -0.076 0.000 1.051 190 E CA -0.099 56.240 56.400 -0.101 0.000 0.884 190 E CB 0.700 30.274 29.700 -0.210 0.000 1.006 190 E HN 0.576 nan 8.360 nan 0.000 0.417 191 A N 3.747 126.555 122.820 -0.020 0.000 2.136 191 A HA -0.188 4.132 4.320 -0.000 0.000 0.274 191 A C 0.027 177.570 177.584 -0.068 0.000 1.388 191 A CA 0.635 52.659 52.037 -0.022 0.000 0.741 191 A CB -1.186 17.801 19.000 -0.020 0.000 1.173 191 A HN 0.334 nan 8.150 nan 0.000 0.329 192 M N 0.710 120.245 119.600 -0.110 0.000 2.233 192 M HA 0.346 4.826 4.480 -0.000 0.000 0.355 192 M C 1.043 177.336 176.300 -0.012 0.000 1.191 192 M CA -0.217 54.954 55.300 -0.215 0.000 1.101 192 M CB 1.402 33.560 32.600 -0.736 0.000 1.592 192 M HN 0.405 nan 8.290 nan 0.000 0.461 193 K N 0.690 121.095 120.400 0.007 0.000 2.276 193 K HA 0.082 4.402 4.320 -0.000 0.000 0.198 193 K C 0.824 177.551 176.600 0.211 0.000 1.052 193 K CA 0.607 56.955 56.287 0.102 0.000 0.984 193 K CB 0.197 32.726 32.500 0.048 0.000 0.836 193 K HN 0.863 nan 8.250 nan 0.000 0.490 194 T N -2.411 112.202 114.554 0.099 0.000 2.924 194 T HA 0.312 4.662 4.350 -0.000 0.000 0.291 194 T C 0.765 175.412 174.700 -0.087 0.000 1.045 194 T CA -0.779 61.357 62.100 0.061 0.000 1.015 194 T CB 1.239 70.118 68.868 0.018 0.000 1.103 194 T HN -0.172 nan 8.240 nan 0.000 0.496 195 L N 1.093 122.183 121.223 -0.221 0.000 2.187 195 L HA 0.005 4.345 4.340 -0.000 0.000 0.213 195 L C 1.941 178.780 176.870 -0.052 0.000 1.100 195 L CA 1.707 56.404 54.840 -0.237 0.000 0.765 195 L CB -0.708 41.190 42.059 -0.269 0.000 0.904 195 L HN 0.730 nan 8.230 nan 0.000 0.437 196 D N -1.138 119.238 120.400 -0.040 0.000 2.213 196 D HA -0.115 4.525 4.640 -0.000 0.000 0.205 196 D C 1.741 178.042 176.300 0.001 0.000 0.961 196 D CA 0.567 54.561 54.000 -0.010 0.000 0.853 196 D CB -0.031 40.763 40.800 -0.010 0.000 0.967 196 D HN 0.260 nan 8.370 nan 0.000 0.496 197 D N 0.105 120.481 120.400 -0.039 0.000 2.116 197 D HA -0.188 4.452 4.640 -0.000 0.000 0.193 197 D C 1.919 178.191 176.300 -0.047 0.000 0.998 197 D CA 0.988 54.949 54.000 -0.066 0.000 0.836 197 D CB -0.378 40.328 40.800 -0.156 0.000 0.951 197 D HN 0.311 nan 8.370 nan 0.000 0.449 198 Y N 0.691 120.980 120.300 -0.019 0.000 2.145 198 Y HA -0.170 4.380 4.550 -0.000 0.000 0.286 198 Y C 2.616 178.537 175.900 0.035 0.000 1.145 198 Y CA 1.121 59.209 58.100 -0.019 0.000 1.148 198 Y CB -0.462 37.933 38.460 -0.108 0.000 0.981 198 Y HN -0.143 nan 8.280 nan 0.000 0.507 199 R N 0.742 121.338 120.500 0.159 0.000 2.094 199 R HA -0.185 4.155 4.340 -0.000 0.000 0.239 199 R C 2.250 178.604 176.300 0.090 0.000 1.137 199 R CA 1.913 58.067 56.100 0.090 0.000 0.943 199 R CB -0.311 30.012 30.300 0.038 0.000 0.850 199 R HN 0.253 nan 8.270 nan 0.000 0.433 200 R N -1.366 119.184 120.500 0.084 0.000 2.073 200 R HA -0.126 4.214 4.340 -0.000 0.000 0.234 200 R C 2.353 178.693 176.300 0.067 0.000 1.134 200 R CA 1.696 57.827 56.100 0.053 0.000 0.952 200 R CB -0.564 29.756 30.300 0.034 0.000 0.850 200 R HN 0.226 nan 8.270 nan 0.000 0.433 201 F N 1.911 121.857 119.950 -0.006 0.000 2.069 201 F HA -0.251 4.276 4.527 0.000 0.000 0.298 201 F C 2.597 178.409 175.800 0.019 0.000 1.113 201 F CA 1.551 59.552 58.000 0.001 0.000 1.214 201 F CB 0.014 39.015 39.000 0.002 0.000 0.978 201 F HN -0.176 nan 8.300 nan 0.000 0.474 202 K N 0.606 121.174 120.400 0.280 0.000 2.063 202 K HA -0.260 4.060 4.320 -0.000 0.000 0.208 202 K C 2.035 178.684 176.600 0.080 0.000 1.048 202 K CA 1.895 58.285 56.287 0.171 0.000 0.928 202 K CB -0.421 32.154 32.500 0.126 0.000 0.713 202 K HN 0.405 nan 8.250 nan 0.000 0.442 203 E N -0.139 120.092 120.200 0.051 0.000 2.077 203 E HA -0.141 4.209 4.350 -0.000 0.000 0.193 203 E C 1.702 178.290 176.600 -0.019 0.000 0.989 203 E CA 1.389 57.796 56.400 0.012 0.000 0.800 203 E CB -0.087 29.615 29.700 0.004 0.000 0.746 203 E HN 0.297 nan 8.360 nan 0.000 0.452 204 A N 0.344 123.130 122.820 -0.057 0.000 1.897 204 A HA -0.068 4.252 4.320 -0.000 0.000 0.215 204 A C 2.377 179.901 177.584 -0.101 0.000 1.181 204 A CA 1.512 53.483 52.037 -0.110 0.000 0.620 204 A CB -0.602 18.276 19.000 -0.203 0.000 0.821 204 A HN 0.363 nan 8.150 nan 0.000 0.443 205 V N -4.259 115.605 119.914 -0.083 0.000 3.174 205 V HA 0.136 4.256 4.120 -0.000 0.000 0.254 205 V C 0.958 177.062 176.094 0.016 0.000 1.120 205 V CA 1.215 63.493 62.300 -0.036 0.000 1.114 205 V CB -0.637 31.193 31.823 0.011 0.000 0.756 205 V HN 0.521 nan 8.190 nan 0.000 0.467 206 K N -0.079 120.337 120.400 0.027 0.000 3.426 206 K HA -0.174 4.146 4.320 -0.000 0.000 0.315 206 K C 0.383 177.008 176.600 0.042 0.000 1.293 206 K CA 1.116 57.420 56.287 0.029 0.000 0.955 206 K CB -2.333 30.174 32.500 0.012 0.000 1.238 206 K HN 0.931 nan 8.250 nan 0.000 0.441 207 V N -2.986 116.966 119.914 0.063 0.000 3.096 207 V HA 0.636 4.756 4.120 -0.000 0.000 0.319 207 V C -2.459 173.680 176.094 0.077 0.000 1.103 207 V CA -2.460 59.881 62.300 0.068 0.000 1.016 207 V CB 1.507 33.377 31.823 0.078 0.000 1.090 207 V HN -0.209 nan 8.190 nan 0.000 0.449 208 P HA 0.259 nan 4.420 nan 0.000 0.266 208 P C -0.889 176.453 177.300 0.069 0.000 1.193 208 P CA 0.339 63.474 63.100 0.058 0.000 0.770 208 P CB 0.152 31.888 31.700 0.059 0.000 0.836 209 I N 2.717 123.314 120.570 0.045 0.000 2.608 209 I HA 0.412 4.582 4.170 -0.000 0.000 0.295 209 I C -0.079 176.009 176.117 -0.050 0.000 1.049 209 I CA -0.829 60.495 61.300 0.041 0.000 1.063 209 I CB 1.633 39.691 38.000 0.096 0.000 1.248 209 I HN 0.282 nan 8.210 nan 0.000 0.424 210 L N 4.659 125.822 121.223 -0.100 0.000 2.334 210 L HA 0.842 5.182 4.340 -0.000 0.000 0.276 210 L C -0.328 176.391 176.870 -0.252 0.000 1.014 210 L CA -0.408 54.273 54.840 -0.264 0.000 0.815 210 L CB 1.674 43.444 42.059 -0.481 0.000 1.268 210 L HN 0.745 nan 8.230 nan 0.000 0.428 211 A N 3.345 125.970 122.820 -0.324 0.000 2.273 211 A HA 0.388 4.708 4.320 -0.000 0.000 0.315 211 A C -0.718 176.697 177.584 -0.280 0.000 1.256 211 A CA -0.595 51.303 52.037 -0.231 0.000 0.851 211 A CB 0.464 19.175 19.000 -0.483 0.000 1.172 211 A HN 0.745 nan 8.150 nan 0.000 0.508 212 N N 2.591 121.206 118.700 -0.142 0.000 2.482 212 N HA 0.309 5.049 4.740 -0.000 0.000 0.242 212 N C -0.820 174.631 175.510 -0.098 0.000 1.100 212 N CA -0.087 52.867 53.050 -0.159 0.000 0.946 212 N CB -0.140 38.397 38.487 0.084 0.000 1.227 212 N HN 0.571 nan 8.380 nan 0.000 0.508 213 L N 2.697 123.782 121.223 -0.230 0.000 2.404 213 L HA 0.201 4.541 4.340 -0.000 0.000 0.277 213 L C 0.825 177.611 176.870 -0.141 0.000 1.184 213 L CA -0.256 54.459 54.840 -0.209 0.000 1.013 213 L CB 0.018 41.873 42.059 -0.341 0.000 1.318 213 L HN 0.412 nan 8.230 nan 0.000 0.435 214 T N 2.256 116.756 114.554 -0.089 0.000 2.824 214 T HA 0.325 4.675 4.350 -0.000 0.000 0.280 214 T C -0.094 174.542 174.700 -0.107 0.000 0.995 214 T CA -0.857 61.210 62.100 -0.056 0.000 1.009 214 T CB 0.833 69.707 68.868 0.010 0.000 0.955 214 T HN 0.534 nan 8.240 nan 0.000 0.452 215 E N 3.576 123.683 120.200 -0.156 0.000 2.343 215 E HA 0.222 4.572 4.350 -0.000 0.000 0.269 215 E C -0.150 176.287 176.600 -0.271 0.000 1.047 215 E CA -0.636 55.547 56.400 -0.361 0.000 0.874 215 E CB 0.313 29.680 29.700 -0.556 0.000 1.033 215 E HN 0.777 nan 8.360 nan 0.000 0.409 216 F N -0.801 119.131 119.950 -0.030 0.000 3.006 216 F HA -0.216 4.311 4.527 -0.000 0.000 0.289 216 F C 0.933 176.723 175.800 -0.017 0.000 0.772 216 F CA 1.118 59.105 58.000 -0.021 0.000 1.162 216 F CB -1.866 37.126 39.000 -0.014 0.000 1.382 216 F HN 0.679 nan 8.300 nan 0.000 0.406 217 G N -0.642 108.201 108.800 0.073 0.000 2.641 217 G HA2 0.503 4.463 3.960 -0.000 0.000 0.239 217 G HA3 0.503 4.463 3.960 -0.000 0.000 0.239 217 G C 0.861 175.771 174.900 0.017 0.000 1.402 217 G CA 0.236 45.364 45.100 0.047 0.000 1.046 217 G HN 0.143 nan 8.290 nan 0.000 0.565 218 S N -0.523 115.179 115.700 0.004 0.000 2.387 218 S HA 0.054 4.524 4.470 -0.000 0.000 0.221 218 S C 1.184 175.762 174.600 -0.036 0.000 1.041 218 S CA 0.636 58.832 58.200 -0.006 0.000 0.959 218 S CB -0.252 62.950 63.200 0.004 0.000 0.843 218 S HN 0.641 nan 8.310 nan 0.000 0.488 219 T N 4.704 119.231 114.554 -0.045 0.000 2.866 219 T HA 0.156 4.506 4.350 -0.000 0.000 0.293 219 T C -2.460 172.084 174.700 -0.260 0.000 1.005 219 T CA -0.721 61.318 62.100 -0.103 0.000 1.162 219 T CB -0.139 68.692 68.868 -0.062 0.000 0.968 219 T HN 0.115 nan 8.240 nan 0.000 0.530 220 P HA 0.175 nan 4.420 nan 0.000 0.269 220 P C -0.296 176.489 177.300 -0.858 0.000 1.215 220 P CA -0.466 62.269 63.100 -0.608 0.000 0.780 220 P CB 0.387 31.707 31.700 -0.632 0.000 0.898 221 L N 2.724 123.648 121.223 -0.498 0.000 2.387 221 L HA 0.268 4.608 4.340 -0.000 0.000 0.267 221 L C 0.172 176.892 176.870 -0.250 0.000 1.197 221 L CA -0.366 54.267 54.840 -0.344 0.000 1.070 221 L CB -1.118 40.832 42.059 -0.180 0.000 1.349 221 L HN 0.289 nan 8.230 nan 0.000 0.422 222 F N 0.445 120.380 119.950 -0.024 0.000 2.553 222 F HA 0.082 4.609 4.527 -0.000 0.000 0.356 222 F C 1.627 177.413 175.800 -0.024 0.000 1.142 222 F CA -0.451 57.532 58.000 -0.028 0.000 1.322 222 F CB 0.446 39.416 39.000 -0.050 0.000 1.126 222 F HN 0.379 nan 8.300 nan 0.000 0.599 223 T N 0.429 115.094 114.554 0.185 0.000 2.882 223 T HA 0.227 4.577 4.350 -0.000 0.000 0.287 223 T C 1.188 175.932 174.700 0.074 0.000 1.014 223 T CA -0.922 61.242 62.100 0.105 0.000 1.049 223 T CB 1.070 69.981 68.868 0.072 0.000 1.001 223 T HN 0.650 nan 8.240 nan 0.000 0.525 224 L N 0.380 121.643 121.223 0.066 0.000 2.043 224 L HA -0.164 4.176 4.340 -0.000 0.000 0.212 224 L C 2.470 179.338 176.870 -0.004 0.000 1.075 224 L CA 1.873 56.733 54.840 0.033 0.000 0.752 224 L CB -0.517 41.566 42.059 0.040 0.000 0.891 224 L HN 0.788 nan 8.230 nan 0.000 0.432 225 D N -0.286 120.115 120.400 0.002 0.000 2.084 225 D HA -0.200 4.440 4.640 -0.000 0.000 0.194 225 D C 2.018 178.301 176.300 -0.027 0.000 0.990 225 D CA 1.258 55.250 54.000 -0.012 0.000 0.826 225 D CB -0.113 40.685 40.800 -0.004 0.000 0.971 225 D HN 0.406 nan 8.370 nan 0.000 0.453 226 E N 0.385 120.576 120.200 -0.015 0.000 2.086 226 E HA -0.188 4.162 4.350 -0.000 0.000 0.200 226 E C 2.444 178.974 176.600 -0.116 0.000 1.012 226 E CA 0.723 57.096 56.400 -0.045 0.000 0.812 226 E CB -0.198 29.507 29.700 0.008 0.000 0.743 226 E HN 0.304 nan 8.360 nan 0.000 0.453 227 L N 0.794 121.945 121.223 -0.120 0.000 2.093 227 L HA -0.155 4.185 4.340 -0.000 0.000 0.208 227 L C 2.667 179.447 176.870 -0.150 0.000 1.085 227 L CA 1.019 55.740 54.840 -0.198 0.000 0.755 227 L CB -0.388 41.551 42.059 -0.201 0.000 0.904 227 L HN 0.050 nan 8.230 nan 0.000 0.435 228 K N 0.554 120.898 120.400 -0.095 0.000 2.032 228 K HA -0.170 4.150 4.320 -0.000 0.000 0.209 228 K C 2.039 178.600 176.600 -0.065 0.000 1.048 228 K CA 1.587 57.831 56.287 -0.071 0.000 0.927 228 K CB -0.366 32.105 32.500 -0.048 0.000 0.712 228 K HN 0.352 nan 8.250 nan 0.000 0.441 229 G N -0.007 108.755 108.800 -0.063 0.000 2.470 229 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.220 229 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.220 229 G C 1.304 176.169 174.900 -0.058 0.000 1.121 229 G CA 0.828 45.897 45.100 -0.053 0.000 0.766 229 G HN 0.427 nan 8.290 nan 0.000 0.553 230 A N -0.305 122.463 122.820 -0.086 0.000 2.275 230 A HA 0.343 4.663 4.320 -0.000 0.000 0.212 230 A C 1.246 178.802 177.584 -0.047 0.000 1.201 230 A CA 0.815 52.808 52.037 -0.073 0.000 0.843 230 A CB -0.192 18.736 19.000 -0.121 0.000 0.873 230 A HN 0.304 nan 8.150 nan 0.000 0.492 231 N N -2.188 116.478 118.700 -0.057 0.000 2.925 231 N HA -0.138 4.602 4.740 -0.000 0.000 0.244 231 N C -0.286 175.194 175.510 -0.050 0.000 1.000 231 N CA 0.916 53.943 53.050 -0.037 0.000 0.895 231 N CB -1.808 36.677 38.487 -0.004 0.000 1.119 231 N HN 0.230 nan 8.380 nan 0.000 0.569 232 V N 0.702 120.550 119.914 -0.111 0.000 2.740 232 V HA 0.025 4.145 4.120 -0.000 0.000 0.303 232 V C 1.152 177.175 176.094 -0.118 0.000 1.054 232 V CA 0.548 62.755 62.300 -0.154 0.000 1.106 232 V CB 1.128 32.748 31.823 -0.338 0.000 0.957 232 V HN 0.160 nan 8.190 nan 0.000 0.486 233 D N 2.468 122.811 120.400 -0.095 0.000 2.338 233 D HA 0.265 4.905 4.640 -0.000 0.000 0.208 233 D C 0.057 176.297 176.300 -0.101 0.000 0.997 233 D CA 0.687 54.642 54.000 -0.076 0.000 0.880 233 D CB 0.360 41.138 40.800 -0.037 0.000 0.980 233 D HN 0.482 nan 8.370 nan 0.000 0.509 234 I N 0.567 121.055 120.570 -0.137 0.000 2.512 234 I HA 0.468 4.638 4.170 -0.000 0.000 0.287 234 I C -1.120 174.856 176.117 -0.235 0.000 1.069 234 I CA -1.067 60.137 61.300 -0.160 0.000 1.056 234 I CB 2.267 40.185 38.000 -0.137 0.000 1.229 234 I HN -0.186 nan 8.210 nan 0.000 0.429 235 A N 6.781 129.470 122.820 -0.219 0.000 2.249 235 A HA 0.737 5.057 4.320 -0.000 0.000 0.314 235 A C -1.058 176.249 177.584 -0.461 0.000 1.290 235 A CA -0.389 51.440 52.037 -0.347 0.000 0.893 235 A CB 0.762 19.601 19.000 -0.268 0.000 1.165 235 A HN 0.613 nan 8.150 nan 0.000 0.530 236 L N 3.544 124.418 121.223 -0.582 0.000 2.298 236 L HA 0.563 4.903 4.340 -0.000 0.000 0.284 236 L C -1.484 175.046 176.870 -0.567 0.000 1.013 236 L CA -0.257 54.273 54.840 -0.517 0.000 0.824 236 L CB 0.528 42.244 42.059 -0.571 0.000 1.221 236 L HN 0.589 nan 8.230 nan 0.000 0.418 237 Y N 4.521 124.736 120.300 -0.142 0.000 2.880 237 Y HA 0.201 4.751 4.550 0.000 0.000 0.329 237 Y C 1.481 177.357 175.900 -0.040 0.000 1.156 237 Y CA -0.673 57.368 58.100 -0.099 0.000 1.348 237 Y CB 0.273 38.666 38.460 -0.112 0.000 1.280 237 Y HN 0.796 nan 8.280 nan 0.000 0.516 238 C N -2.608 116.749 119.300 0.095 0.000 2.495 238 C HA 0.074 4.534 4.460 -0.000 0.000 0.275 238 C C 1.448 176.608 174.990 0.283 0.000 1.392 238 C CA 0.268 59.443 59.018 0.262 0.000 1.766 238 C CB -1.021 26.896 27.740 0.296 0.000 1.933 238 C HN 0.824 nan 8.230 nan 0.000 0.519 239 C N 0.244 119.625 119.300 0.136 0.000 4.100 239 C HA 0.403 4.863 4.460 -0.000 0.000 0.393 239 C C 2.804 177.649 174.990 -0.242 0.000 1.619 239 C CA 0.119 59.135 59.018 -0.002 0.000 1.976 239 C CB -0.913 26.827 27.740 -0.000 0.000 2.992 239 C HN 0.670 nan 8.230 nan 0.000 0.694 240 G N 2.143 110.885 108.800 -0.098 0.000 2.631 240 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.219 240 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.219 240 G C 1.873 176.702 174.900 -0.118 0.000 1.214 240 G CA 1.853 46.887 45.100 -0.110 0.000 0.785 240 G HN 0.627 nan 8.290 nan 0.000 0.596 241 A N 0.770 123.555 122.820 -0.058 0.000 1.882 241 A HA -0.247 4.073 4.320 -0.000 0.000 0.220 241 A C 2.331 179.935 177.584 0.032 0.000 1.253 241 A CA 2.664 54.694 52.037 -0.012 0.000 0.664 241 A CB -1.160 17.852 19.000 0.019 0.000 0.838 241 A HN 1.107 nan 8.150 nan 0.000 0.460 242 Y N -1.454 118.869 120.300 0.039 0.000 2.457 242 Y HA 0.133 4.683 4.550 0.000 0.000 0.292 242 Y C 2.218 178.156 175.900 0.064 0.000 1.125 242 Y CA 0.914 59.043 58.100 0.048 0.000 1.254 242 Y CB -0.218 38.273 38.460 0.051 0.000 1.012 242 Y HN 0.169 nan 8.280 nan 0.000 0.555 243 R N 0.903 121.166 120.500 -0.395 0.000 2.075 243 R HA -0.057 4.283 4.340 -0.000 0.000 0.232 243 R C 2.620 178.919 176.300 -0.001 0.000 1.126 243 R CA 1.119 57.121 56.100 -0.164 0.000 0.963 243 R CB -0.493 29.706 30.300 -0.168 0.000 0.858 243 R HN 0.529 nan 8.270 nan 0.000 0.435 244 A N 2.110 124.921 122.820 -0.014 0.000 1.883 244 A HA -0.219 4.101 4.320 -0.000 0.000 0.217 244 A C 2.287 179.896 177.584 0.041 0.000 1.186 244 A CA 1.922 53.969 52.037 0.017 0.000 0.624 244 A CB -0.588 18.412 19.000 -0.001 0.000 0.822 244 A HN 0.390 nan 8.150 nan 0.000 0.444 245 M N -1.154 118.482 119.600 0.060 0.000 2.229 245 M HA -0.102 4.378 4.480 -0.000 0.000 0.264 245 M C 1.525 177.878 176.300 0.088 0.000 1.063 245 M CA 2.175 57.519 55.300 0.072 0.000 1.114 245 M CB -0.974 31.679 32.600 0.087 0.000 1.387 245 M HN 0.414 nan 8.290 nan 0.000 0.420 246 N N 1.045 119.823 118.700 0.129 0.000 2.244 246 N HA -0.113 4.627 4.740 -0.000 0.000 0.183 246 N C 1.918 177.491 175.510 0.106 0.000 1.016 246 N CA 0.968 54.101 53.050 0.139 0.000 0.866 246 N CB -0.047 38.555 38.487 0.191 0.000 0.980 246 N HN 0.452 nan 8.380 nan 0.000 0.430 247 K N 1.402 121.852 120.400 0.083 0.000 2.025 247 K HA -0.054 4.266 4.320 -0.000 0.000 0.207 247 K C 2.089 178.722 176.600 0.056 0.000 1.049 247 K CA 1.022 57.350 56.287 0.069 0.000 0.933 247 K CB -0.060 32.476 32.500 0.060 0.000 0.714 247 K HN 0.047 nan 8.250 nan 0.000 0.438 248 A N 1.155 124.001 122.820 0.042 0.000 1.948 248 A HA -0.179 4.141 4.320 -0.000 0.000 0.220 248 A C 2.285 179.871 177.584 0.003 0.000 1.177 248 A CA 2.097 54.148 52.037 0.023 0.000 0.636 248 A CB -0.727 18.279 19.000 0.010 0.000 0.815 248 A HN 0.495 nan 8.150 nan 0.000 0.449 249 A N -0.647 122.165 122.820 -0.014 0.000 1.873 249 A HA 0.038 4.358 4.320 -0.000 0.000 0.215 249 A C 2.121 179.639 177.584 -0.110 0.000 1.186 249 A CA 1.613 53.580 52.037 -0.118 0.000 0.616 249 A CB -0.659 18.318 19.000 -0.037 0.000 0.823 249 A HN 0.731 nan 8.150 nan 0.000 0.442 250 L N 0.822 122.096 121.223 0.086 0.000 2.042 250 L HA -0.210 4.130 4.340 -0.000 0.000 0.210 250 L C 2.024 178.967 176.870 0.121 0.000 1.076 250 L CA 2.705 57.656 54.840 0.185 0.000 0.749 250 L CB -0.928 41.219 42.059 0.147 0.000 0.893 250 L HN 0.518 nan 8.230 nan 0.000 0.432 251 N N -0.857 117.887 118.700 0.074 0.000 2.069 251 N HA -0.306 4.434 4.740 -0.000 0.000 0.191 251 N C 1.862 177.407 175.510 0.057 0.000 1.031 251 N CA 1.941 55.028 53.050 0.061 0.000 0.852 251 N CB -0.552 37.968 38.487 0.055 0.000 1.018 251 N HN 0.457 nan 8.380 nan 0.000 0.423 252 F N 0.251 120.122 119.950 -0.131 0.000 2.069 252 F HA -0.215 4.312 4.527 -0.000 0.000 0.298 252 F C 1.647 177.385 175.800 -0.105 0.000 1.113 252 F CA 1.598 59.493 58.000 -0.175 0.000 1.214 252 F CB -0.835 37.964 39.000 -0.336 0.000 0.978 252 F HN 0.080 nan 8.300 nan 0.000 0.474 253 Y N 0.643 120.948 120.300 0.009 0.000 2.181 253 Y HA -0.179 4.371 4.550 0.000 0.000 0.288 253 Y C 2.578 178.396 175.900 -0.136 0.000 1.146 253 Y CA 1.651 59.686 58.100 -0.108 0.000 1.164 253 Y CB -1.271 37.215 38.460 0.043 0.000 0.982 253 Y HN 0.208 nan 8.280 nan 0.000 0.515 254 E N -0.582 119.666 120.200 0.080 0.000 2.051 254 E HA -0.191 4.159 4.350 -0.000 0.000 0.192 254 E C 2.364 178.943 176.600 -0.036 0.000 0.991 254 E CA 2.038 58.454 56.400 0.027 0.000 0.799 254 E CB -0.176 29.547 29.700 0.038 0.000 0.748 254 E HN 0.524 nan 8.360 nan 0.000 0.449 255 T N -1.421 113.088 114.554 -0.075 0.000 2.867 255 T HA -0.083 4.267 4.350 -0.000 0.000 0.268 255 T C 1.943 176.559 174.700 -0.140 0.000 1.057 255 T CA 1.068 63.115 62.100 -0.089 0.000 1.136 255 T CB -0.274 68.553 68.868 -0.068 0.000 0.874 255 T HN -0.030 nan 8.240 nan 0.000 0.466 256 V N 1.329 121.092 119.914 -0.251 0.000 2.358 256 V HA 0.000 4.120 4.120 -0.000 0.000 0.246 256 V C 3.026 179.049 176.094 -0.118 0.000 1.047 256 V CA 1.860 64.015 62.300 -0.243 0.000 1.035 256 V CB -0.709 30.867 31.823 -0.411 0.000 0.658 256 V HN 0.365 nan 8.190 nan 0.000 0.452 257 R N -0.016 120.435 120.500 -0.080 0.000 2.115 257 R HA -0.060 4.280 4.340 -0.000 0.000 0.230 257 R C 2.336 178.615 176.300 -0.035 0.000 1.111 257 R CA 1.449 57.524 56.100 -0.042 0.000 0.976 257 R CB -0.453 29.834 30.300 -0.021 0.000 0.870 257 R HN 0.435 nan 8.270 nan 0.000 0.445 258 R N -0.376 120.102 120.500 -0.037 0.000 2.055 258 R HA -0.035 4.305 4.340 -0.000 0.000 0.226 258 R C 0.776 177.059 176.300 -0.027 0.000 1.135 258 R CA 1.714 57.798 56.100 -0.026 0.000 0.959 258 R CB -0.007 30.280 30.300 -0.021 0.000 0.854 258 R HN 0.149 nan 8.270 nan 0.000 0.431 259 D N -1.067 119.312 120.400 -0.036 0.000 2.289 259 D HA 0.081 4.721 4.640 -0.000 0.000 0.207 259 D C 0.995 177.278 176.300 -0.029 0.000 0.966 259 D CA 1.143 55.125 54.000 -0.031 0.000 0.868 259 D CB 0.264 41.043 40.800 -0.035 0.000 0.943 259 D HN 0.540 nan 8.370 nan 0.000 0.514 260 G N -0.003 108.775 108.800 -0.036 0.000 2.155 260 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.257 260 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.257 260 G C 0.513 175.396 174.900 -0.029 0.000 0.983 260 G CA 0.858 45.941 45.100 -0.029 0.000 0.676 260 G HN 0.536 nan 8.290 nan 0.000 0.528 261 T N -1.323 113.206 114.554 -0.041 0.000 2.830 261 T HA 0.484 4.834 4.350 -0.000 0.000 0.322 261 T C 0.459 175.125 174.700 -0.056 0.000 1.501 261 T CA 0.425 62.505 62.100 -0.034 0.000 1.036 261 T CB 1.331 70.192 68.868 -0.013 0.000 1.379 261 T HN 0.435 nan 8.240 nan 0.000 0.493 262 Q N 2.211 121.989 119.800 -0.036 0.000 2.280 262 Q HA 0.221 4.561 4.340 -0.000 0.000 0.201 262 Q C 1.370 177.387 176.000 0.028 0.000 0.890 262 Q CA 0.157 55.940 55.803 -0.034 0.000 0.947 262 Q CB 0.006 28.777 28.738 0.056 0.000 1.081 262 Q HN 0.689 nan 8.270 nan 0.000 0.502 263 K N 1.365 121.774 120.400 0.016 0.000 2.034 263 K HA -0.201 4.119 4.320 -0.000 0.000 0.214 263 K C 1.984 178.598 176.600 0.024 0.000 1.051 263 K CA 2.130 58.430 56.287 0.022 0.000 0.931 263 K CB -0.311 32.195 32.500 0.011 0.000 0.715 263 K HN 0.321 nan 8.250 nan 0.000 0.446 264 A N 0.279 123.106 122.820 0.013 0.000 2.032 264 A HA -0.143 4.177 4.320 -0.000 0.000 0.221 264 A C 2.075 179.677 177.584 0.031 0.000 1.165 264 A CA 2.019 54.064 52.037 0.014 0.000 0.645 264 A CB -0.603 18.399 19.000 0.003 0.000 0.807 264 A HN 0.493 nan 8.150 nan 0.000 0.453 265 A N -0.516 122.337 122.820 0.054 0.000 2.275 265 A HA 0.330 4.650 4.320 -0.000 0.000 0.212 265 A C 1.968 179.606 177.584 0.089 0.000 1.201 265 A CA 0.860 52.952 52.037 0.092 0.000 0.843 265 A CB -0.653 18.449 19.000 0.169 0.000 0.873 265 A HN 1.106 nan 8.150 nan 0.000 0.492 266 V N -1.793 118.160 119.914 0.065 0.000 2.548 266 V HA -0.014 4.106 4.120 -0.000 0.000 0.249 266 V C -0.547 175.562 176.094 0.024 0.000 1.055 266 V CA 1.665 63.991 62.300 0.043 0.000 1.065 266 V CB -1.521 30.320 31.823 0.031 0.000 0.681 266 V HN 0.319 nan 8.190 nan 0.000 0.462 267 P HA -0.093 nan 4.420 nan 0.000 0.223 267 P C 1.812 179.123 177.300 0.018 0.000 1.144 267 P CA 2.111 65.221 63.100 0.016 0.000 0.783 267 P CB -0.428 31.282 31.700 0.016 0.000 0.771 268 T N -5.625 108.943 114.554 0.024 0.000 3.088 268 T HA 0.121 4.471 4.350 -0.000 0.000 0.259 268 T C 0.761 175.465 174.700 0.008 0.000 1.122 268 T CA 0.214 62.327 62.100 0.021 0.000 1.095 268 T CB -0.577 68.311 68.868 0.033 0.000 0.930 268 T HN -0.045 nan 8.240 nan 0.000 0.508 269 M N 2.049 121.649 119.600 0.001 0.000 2.249 269 M HA 0.288 4.768 4.480 -0.000 0.000 0.351 269 M C 0.105 176.401 176.300 -0.007 0.000 1.180 269 M CA -0.469 54.819 55.300 -0.020 0.000 1.127 269 M CB 1.534 34.116 32.600 -0.030 0.000 1.546 269 M HN 0.219 nan 8.290 nan 0.000 0.461 270 Q N 2.076 121.876 119.800 -0.000 0.000 2.288 270 Q HA 0.228 4.568 4.340 -0.000 0.000 0.254 270 Q C -0.503 175.493 176.000 -0.007 0.000 0.932 270 Q CA -0.632 55.188 55.803 0.028 0.000 0.902 270 Q CB 1.061 29.851 28.738 0.087 0.000 1.203 270 Q HN 0.754 nan 8.270 nan 0.000 0.415 271 T N 1.343 115.888 114.554 -0.015 0.000 2.918 271 T HA 0.178 4.528 4.350 -0.000 0.000 0.302 271 T C 1.013 175.632 174.700 -0.134 0.000 1.045 271 T CA -0.392 61.666 62.100 -0.070 0.000 1.114 271 T CB 0.905 69.733 68.868 -0.068 0.000 0.965 271 T HN 0.778 nan 8.240 nan 0.000 0.540 272 R N 2.074 122.436 120.500 -0.229 0.000 2.083 272 R HA -0.112 4.228 4.340 -0.000 0.000 0.237 272 R C 2.830 178.785 176.300 -0.575 0.000 1.137 272 R CA 1.393 57.217 56.100 -0.460 0.000 0.951 272 R CB -1.232 28.742 30.300 -0.544 0.000 0.851 272 R HN 0.858 nan 8.270 nan 0.000 0.434 273 A N 1.798 124.402 122.820 -0.360 0.000 1.884 273 A HA -0.309 4.011 4.320 -0.000 0.000 0.219 273 A C 2.196 179.707 177.584 -0.122 0.000 1.197 273 A CA 1.870 53.778 52.037 -0.215 0.000 0.637 273 A CB -0.673 18.252 19.000 -0.126 0.000 0.827 273 A HN 0.417 nan 8.150 nan 0.000 0.450 274 Q N -0.764 118.974 119.800 -0.102 0.000 2.061 274 Q HA -0.129 4.211 4.340 -0.000 0.000 0.204 274 Q C 2.220 178.258 176.000 0.064 0.000 0.984 274 Q CA 1.425 57.189 55.803 -0.066 0.000 0.846 274 Q CB -0.372 28.381 28.738 0.024 0.000 0.902 274 Q HN 0.692 nan 8.270 nan 0.000 0.421 275 L N -0.227 121.049 121.223 0.088 0.000 1.978 275 L HA -0.290 4.050 4.340 -0.000 0.000 0.218 275 L C 2.383 179.438 176.870 0.307 0.000 1.075 275 L CA 1.577 56.521 54.840 0.172 0.000 0.767 275 L CB -0.368 41.691 42.059 0.000 0.000 0.890 275 L HN 0.334 nan 8.230 nan 0.000 0.434 276 Y N 0.122 120.429 120.300 0.012 0.000 2.165 276 Y HA -0.288 4.262 4.550 0.000 0.000 0.286 276 Y C 2.647 178.643 175.900 0.161 0.000 1.155 276 Y CA 1.170 59.282 58.100 0.020 0.000 1.164 276 Y CB -0.820 37.469 38.460 -0.285 0.000 0.978 276 Y HN 0.364 nan 8.280 nan 0.000 0.513 277 D N -1.557 118.963 120.400 0.199 0.000 2.183 277 D HA -0.163 4.477 4.640 -0.000 0.000 0.203 277 D C 1.825 178.200 176.300 0.126 0.000 0.969 277 D CA 0.976 55.027 54.000 0.085 0.000 0.842 277 D CB -0.169 40.569 40.800 -0.102 0.000 0.957 277 D HN 0.322 nan 8.370 nan 0.000 0.484 278 Y N 0.755 121.209 120.300 0.257 0.000 2.373 278 Y HA 0.044 4.594 4.550 -0.000 0.000 0.293 278 Y C 2.309 178.408 175.900 0.332 0.000 1.129 278 Y CA 0.288 58.563 58.100 0.293 0.000 1.226 278 Y CB -0.336 38.355 38.460 0.386 0.000 1.000 278 Y HN -0.055 nan 8.280 nan 0.000 0.549 279 L N -1.351 120.143 121.223 0.450 0.000 2.492 279 L HA 0.153 4.493 4.340 -0.000 0.000 0.223 279 L C 1.299 178.305 176.870 0.227 0.000 1.132 279 L CA 0.676 55.690 54.840 0.290 0.000 0.850 279 L CB -0.471 41.684 42.059 0.160 0.000 0.966 279 L HN 0.346 nan 8.230 nan 0.000 0.454 280 G N -0.716 108.259 108.800 0.293 0.000 2.326 280 G HA2 -0.323 3.637 3.960 -0.000 0.000 0.286 280 G HA3 -0.323 3.637 3.960 -0.000 0.000 0.286 280 G C 0.237 175.322 174.900 0.307 0.000 1.096 280 G CA 0.049 45.335 45.100 0.311 0.000 1.003 280 G HN 0.256 nan 8.290 nan 0.000 0.503 281 Y N -1.378 118.972 120.300 0.083 0.000 2.256 281 Y HA -0.142 4.408 4.550 0.000 0.000 0.288 281 Y C 2.577 178.563 175.900 0.142 0.000 1.155 281 Y CA 2.352 60.435 58.100 -0.028 0.000 1.203 281 Y CB -0.312 38.052 38.460 -0.161 0.000 0.980 281 Y HN 0.620 nan 8.280 nan 0.000 0.530 282 Y N -0.287 120.154 120.300 0.235 0.000 2.133 282 Y HA -0.240 4.310 4.550 0.000 0.000 0.287 282 Y C 2.470 178.465 175.900 0.159 0.000 1.134 282 Y CA 1.402 59.602 58.100 0.166 0.000 1.133 282 Y CB -0.726 37.807 38.460 0.123 0.000 0.987 282 Y HN 0.040 nan 8.280 nan 0.000 0.502 283 A N -0.381 122.636 122.820 0.329 0.000 1.917 283 A HA -0.276 4.044 4.320 -0.000 0.000 0.219 283 A C 2.014 179.627 177.584 0.048 0.000 1.182 283 A CA 2.121 54.259 52.037 0.168 0.000 0.633 283 A CB -1.565 17.536 19.000 0.168 0.000 0.819 283 A HN 0.666 nan 8.150 nan 0.000 0.448 284 Y N -0.628 119.659 120.300 -0.022 0.000 2.224 284 Y HA -0.148 4.402 4.550 -0.000 0.000 0.289 284 Y C 2.508 178.372 175.900 -0.059 0.000 1.146 284 Y CA 1.775 59.845 58.100 -0.050 0.000 1.182 284 Y CB -0.352 38.050 38.460 -0.096 0.000 0.983 284 Y HN 0.450 nan 8.280 nan 0.000 0.524 285 E N 0.691 120.937 120.200 0.077 0.000 2.152 285 E HA -0.178 4.172 4.350 -0.000 0.000 0.192 285 E C 1.691 178.233 176.600 -0.097 0.000 0.983 285 E CA 1.385 57.774 56.400 -0.018 0.000 0.818 285 E CB -0.124 29.537 29.700 -0.065 0.000 0.758 285 E HN 0.689 nan 8.360 nan 0.000 0.467 286 E N -0.818 119.273 120.200 -0.182 0.000 2.474 286 E HA -0.014 4.336 4.350 -0.000 0.000 0.195 286 E C 1.669 178.210 176.600 -0.098 0.000 1.039 286 E CA 0.091 56.391 56.400 -0.167 0.000 0.881 286 E CB 0.119 29.666 29.700 -0.255 0.000 0.970 286 E HN -0.023 nan 8.360 nan 0.000 0.486 287 K N 1.263 121.618 120.400 -0.076 0.000 2.116 287 K HA 0.046 4.366 4.320 -0.000 0.000 0.203 287 K C 1.909 178.475 176.600 -0.057 0.000 1.052 287 K CA 0.739 56.975 56.287 -0.084 0.000 0.952 287 K CB -0.027 32.408 32.500 -0.108 0.000 0.729 287 K HN 0.170 nan 8.250 nan 0.000 0.446 288 L N 0.672 121.928 121.223 0.055 0.000 2.201 288 L HA -0.141 4.199 4.340 -0.000 0.000 0.212 288 L C 1.031 177.982 176.870 0.136 0.000 1.105 288 L CA 0.980 55.959 54.840 0.230 0.000 0.775 288 L CB -0.248 41.954 42.059 0.239 0.000 0.913 288 L HN 0.173 nan 8.230 nan 0.000 0.440 289 D N -1.030 119.379 120.400 0.015 0.000 2.348 289 D HA -0.101 4.539 4.640 -0.000 0.000 0.211 289 D C 2.078 178.329 176.300 -0.082 0.000 0.998 289 D CA 0.451 54.440 54.000 -0.018 0.000 0.873 289 D CB 0.235 41.019 40.800 -0.027 0.000 0.925 289 D HN 0.253 nan 8.370 nan 0.000 0.524 290 Q N -0.457 119.263 119.800 -0.134 0.000 2.245 290 Q HA 0.100 4.440 4.340 -0.000 0.000 0.201 290 Q C 1.505 177.354 176.000 -0.252 0.000 0.955 290 Q CA 0.761 56.468 55.803 -0.159 0.000 0.870 290 Q CB 0.359 29.009 28.738 -0.146 0.000 0.945 290 Q HN 0.284 nan 8.270 nan 0.000 0.461 291 L N -2.166 118.784 121.223 -0.456 0.000 2.577 291 L HA 0.307 4.647 4.340 -0.000 0.000 0.225 291 L C 0.038 176.505 176.870 -0.672 0.000 1.053 291 L CA -0.248 54.152 54.840 -0.733 0.000 0.866 291 L CB 0.321 41.618 42.059 -1.269 0.000 1.132 291 L HN -0.035 nan 8.230 nan 0.000 0.486 292 F N 0.000 119.939 119.950 -0.019 0.000 2.286 292 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 292 F CA 0.000 57.991 58.000 -0.015 0.000 1.383 292 F CB 0.000 38.992 39.000 -0.014 0.000 1.145 292 F HN 0.000 nan 8.300 nan 0.000 0.574