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 2b05_1_C DATA FIRST_RESID 2 DATA SEQUENCE VDREQLVQKA RLAEQAERYD DMAAAMKNVT ELNEPLSNEE RNLLSVAYKN DATA SEQUENCE VVGARRSSWR VISSIEQKTS ADGNEKKIEM VRAYREKIEK ELEAVCQDVL DATA SEQUENCE SLLDNYLIKN CSETQYESKV FYLKMKGDYY RYLAEVATGE KRATVVESSE DATA SEQUENCE KAYSEAHEIS KEHMQPTHPI RLGLALNYSV FYYEIQNAPE QACHLAKTAF DATA SEQUENCE DDAIAELDTL NEDSYKDSTL IMQLLRDNLT LWT 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 2 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 176.086 176.094 -0.013 0.000 1.182 2 V CA 0.000 62.293 62.300 -0.012 0.000 1.235 2 V CB 0.000 31.815 31.823 -0.013 0.000 1.184 3 D N 2.826 123.219 120.400 -0.011 0.000 2.361 3 D HA 0.248 4.888 4.640 -0.000 0.000 0.239 3 D C 1.141 177.433 176.300 -0.013 0.000 1.200 3 D CA -0.094 53.899 54.000 -0.011 0.000 0.915 3 D CB 1.117 41.912 40.800 -0.009 0.000 1.170 3 D HN 0.776 nan 8.370 nan 0.000 0.444 4 R N 0.674 121.166 120.500 -0.013 0.000 2.091 4 R HA -0.171 4.169 4.340 -0.000 0.000 0.238 4 R C 1.750 178.042 176.300 -0.012 0.000 1.136 4 R CA 1.379 57.470 56.100 -0.014 0.000 0.959 4 R CB -0.020 30.272 30.300 -0.014 0.000 0.856 4 R HN 0.362 nan 8.270 nan 0.000 0.437 5 E N 0.221 120.415 120.200 -0.010 0.000 2.110 5 E HA -0.158 4.192 4.350 -0.000 0.000 0.193 5 E C 2.037 178.632 176.600 -0.009 0.000 0.988 5 E CA 1.348 57.743 56.400 -0.008 0.000 0.804 5 E CB -0.108 29.587 29.700 -0.007 0.000 0.745 5 E HN 0.482 nan 8.360 nan 0.000 0.458 6 Q N -0.044 119.750 119.800 -0.011 0.000 2.079 6 Q HA 0.025 4.365 4.340 -0.000 0.000 0.200 6 Q C 2.506 178.498 176.000 -0.014 0.000 0.974 6 Q CA 1.076 56.872 55.803 -0.012 0.000 0.840 6 Q CB -0.617 28.113 28.738 -0.012 0.000 0.898 6 Q HN 0.413 nan 8.270 nan 0.000 0.430 7 L N -0.120 121.094 121.223 -0.015 0.000 2.046 7 L HA -0.163 4.177 4.340 -0.000 0.000 0.208 7 L C 2.411 179.273 176.870 -0.013 0.000 1.077 7 L CA 0.838 55.668 54.840 -0.017 0.000 0.747 7 L CB -0.638 41.409 42.059 -0.019 0.000 0.896 7 L HN 0.018 nan 8.230 nan 0.000 0.432 8 V N -0.675 119.233 119.914 -0.010 0.000 2.358 8 V HA -0.290 3.830 4.120 -0.000 0.000 0.246 8 V C 2.458 178.549 176.094 -0.005 0.000 1.047 8 V CA 1.615 63.912 62.300 -0.004 0.000 1.035 8 V CB -0.523 31.299 31.823 -0.002 0.000 0.658 8 V HN 0.471 nan 8.190 nan 0.000 0.452 9 Q N -0.234 119.561 119.800 -0.008 0.000 2.096 9 Q HA -0.285 4.055 4.340 -0.000 0.000 0.204 9 Q C 2.335 178.326 176.000 -0.015 0.000 0.982 9 Q CA 1.905 57.702 55.803 -0.010 0.000 0.850 9 Q CB -0.212 28.519 28.738 -0.011 0.000 0.901 9 Q HN 0.457 nan 8.270 nan 0.000 0.422 10 K N 0.970 121.359 120.400 -0.018 0.000 2.032 10 K HA -0.159 4.161 4.320 -0.000 0.000 0.209 10 K C 1.814 178.396 176.600 -0.029 0.000 1.048 10 K CA 1.638 57.910 56.287 -0.025 0.000 0.927 10 K CB -0.649 31.835 32.500 -0.025 0.000 0.712 10 K HN 0.186 nan 8.250 nan 0.000 0.441 11 A N 1.151 123.959 122.820 -0.021 0.000 1.892 11 A HA -0.240 4.080 4.320 -0.000 0.000 0.218 11 A C 2.178 179.753 177.584 -0.014 0.000 1.188 11 A CA 2.121 54.149 52.037 -0.015 0.000 0.631 11 A CB -0.619 18.383 19.000 0.002 0.000 0.822 11 A HN 0.428 nan 8.150 nan 0.000 0.447 12 R N -1.278 119.217 120.500 -0.008 0.000 2.120 12 R HA -0.065 4.275 4.340 -0.000 0.000 0.234 12 R C 2.147 178.434 176.300 -0.021 0.000 1.123 12 R CA 1.341 57.437 56.100 -0.006 0.000 0.975 12 R CB -0.744 29.554 30.300 -0.002 0.000 0.866 12 R HN 0.431 nan 8.270 nan 0.000 0.446 13 L N 0.317 121.521 121.223 -0.031 0.000 2.095 13 L HA 0.072 4.412 4.340 -0.000 0.000 0.204 13 L C 2.573 179.402 176.870 -0.069 0.000 1.080 13 L CA 1.583 56.398 54.840 -0.041 0.000 0.759 13 L CB -0.801 41.237 42.059 -0.036 0.000 0.914 13 L HN 0.452 nan 8.230 nan 0.000 0.439 14 A N -1.032 121.739 122.820 -0.081 0.000 1.940 14 A HA -0.301 4.018 4.320 -0.000 0.000 0.219 14 A C 2.224 179.682 177.584 -0.210 0.000 1.176 14 A CA 2.032 53.989 52.037 -0.133 0.000 0.631 14 A CB -0.676 18.253 19.000 -0.117 0.000 0.814 14 A HN 0.729 nan 8.150 nan 0.000 0.446 15 E N -0.459 119.659 120.200 -0.137 0.000 2.031 15 E HA -0.280 4.070 4.350 -0.000 0.000 0.193 15 E C 2.160 178.687 176.600 -0.121 0.000 0.994 15 E CA 1.485 57.813 56.400 -0.119 0.000 0.800 15 E CB -0.219 29.494 29.700 0.022 0.000 0.752 15 E HN 0.738 nan 8.360 nan 0.000 0.447 16 Q N -0.543 119.213 119.800 -0.072 0.000 2.181 16 Q HA -0.114 4.226 4.340 -0.000 0.000 0.205 16 Q C 1.733 177.686 176.000 -0.080 0.000 0.980 16 Q CA 1.382 57.153 55.803 -0.052 0.000 0.862 16 Q CB -0.031 28.687 28.738 -0.033 0.000 0.905 16 Q HN 0.347 nan 8.270 nan 0.000 0.429 17 A N 0.134 122.880 122.820 -0.124 0.000 2.275 17 A HA 0.013 4.333 4.320 -0.000 0.000 0.212 17 A C -0.130 177.337 177.584 -0.195 0.000 1.201 17 A CA 0.121 52.083 52.037 -0.126 0.000 0.843 17 A CB 0.045 18.979 19.000 -0.110 0.000 0.873 17 A HN 0.412 nan 8.150 nan 0.000 0.492 18 E N -0.826 119.172 120.200 -0.336 0.000 2.389 18 E HA -0.199 4.151 4.350 -0.000 0.000 0.243 18 E C -0.419 175.786 176.600 -0.657 0.000 1.154 18 E CA 0.403 56.451 56.400 -0.587 0.000 0.723 18 E CB -1.370 28.250 29.700 -0.134 0.000 1.261 18 E HN 0.651 nan 8.360 nan 0.000 0.390 19 R N 0.675 120.786 120.500 -0.648 0.000 2.575 19 R HA 0.197 4.537 4.340 -0.000 0.000 0.281 19 R C 0.133 176.225 176.300 -0.347 0.000 1.272 19 R CA -0.308 55.573 56.100 -0.364 0.000 1.417 19 R CB 0.282 30.464 30.300 -0.197 0.000 1.121 19 R HN 0.164 nan 8.270 nan 0.000 0.583 20 Y N 0.252 120.527 120.300 -0.041 0.000 2.314 20 Y HA -0.153 4.397 4.550 0.000 0.000 0.293 20 Y C 1.681 177.516 175.900 -0.108 0.000 1.129 20 Y CA 0.897 58.958 58.100 -0.064 0.000 1.201 20 Y CB 0.178 38.611 38.460 -0.046 0.000 0.999 20 Y HN 0.365 nan 8.280 nan 0.000 0.541 21 D N 0.218 120.637 120.400 0.031 0.000 2.097 21 D HA -0.170 4.470 4.640 -0.000 0.000 0.195 21 D C 1.447 177.704 176.300 -0.071 0.000 0.989 21 D CA 1.571 55.548 54.000 -0.038 0.000 0.827 21 D CB -0.341 40.449 40.800 -0.016 0.000 0.966 21 D HN 0.335 nan 8.370 nan 0.000 0.456 22 D N 0.368 120.729 120.400 -0.066 0.000 2.117 22 D HA -0.124 4.516 4.640 -0.000 0.000 0.197 22 D C 2.057 178.312 176.300 -0.075 0.000 0.987 22 D CA 0.463 54.422 54.000 -0.069 0.000 0.829 22 D CB -0.333 40.423 40.800 -0.073 0.000 0.961 22 D HN 0.169 nan 8.370 nan 0.000 0.460 23 M N 0.320 119.871 119.600 -0.081 0.000 2.086 23 M HA -0.181 4.298 4.480 -0.000 0.000 0.261 23 M C 2.005 178.250 176.300 -0.092 0.000 1.067 23 M CA 1.670 56.934 55.300 -0.059 0.000 1.116 23 M CB 0.044 32.637 32.600 -0.011 0.000 1.348 23 M HN 0.031 nan 8.290 nan 0.000 0.407 24 A N -0.021 122.684 122.820 -0.192 0.000 1.930 24 A HA -0.033 4.287 4.320 -0.000 0.000 0.217 24 A C 2.249 179.706 177.584 -0.213 0.000 1.175 24 A CA 1.768 53.551 52.037 -0.424 0.000 0.627 24 A CB -1.028 17.430 19.000 -0.904 0.000 0.815 24 A HN 0.634 nan 8.150 nan 0.000 0.443 25 A N -0.047 122.695 122.820 -0.129 0.000 1.902 25 A HA 0.167 4.487 4.320 -0.000 0.000 0.217 25 A C 2.514 180.076 177.584 -0.036 0.000 1.181 25 A CA 2.077 54.081 52.037 -0.055 0.000 0.623 25 A CB -1.042 17.933 19.000 -0.043 0.000 0.818 25 A HN 1.026 nan 8.150 nan 0.000 0.443 26 A N -0.946 121.849 122.820 -0.042 0.000 1.877 26 A HA -0.141 4.178 4.320 -0.000 0.000 0.216 26 A C 2.140 179.714 177.584 -0.017 0.000 1.186 26 A CA 2.131 54.151 52.037 -0.029 0.000 0.620 26 A CB -0.478 18.505 19.000 -0.029 0.000 0.822 26 A HN 0.407 nan 8.150 nan 0.000 0.443 27 M N -0.400 119.198 119.600 -0.004 0.000 2.229 27 M HA -0.057 4.423 4.480 -0.000 0.000 0.264 27 M C 1.990 178.311 176.300 0.036 0.000 1.063 27 M CA 1.655 56.972 55.300 0.028 0.000 1.114 27 M CB -1.114 31.526 32.600 0.067 0.000 1.387 27 M HN 0.600 nan 8.290 nan 0.000 0.420 28 K N 0.283 120.715 120.400 0.054 0.000 2.026 28 K HA -0.170 4.150 4.320 -0.000 0.000 0.208 28 K C 1.929 178.488 176.600 -0.068 0.000 1.048 28 K CA 1.281 57.587 56.287 0.032 0.000 0.929 28 K CB -0.141 32.411 32.500 0.086 0.000 0.713 28 K HN 0.286 nan 8.250 nan 0.000 0.439 29 N N 0.397 119.066 118.700 -0.052 0.000 2.061 29 N HA -0.179 4.561 4.740 -0.000 0.000 0.193 29 N C 1.818 177.274 175.510 -0.090 0.000 1.030 29 N CA 1.757 54.765 53.050 -0.071 0.000 0.856 29 N CB -0.064 38.397 38.487 -0.044 0.000 1.023 29 N HN 0.050 nan 8.380 nan 0.000 0.424 30 V N 0.935 120.810 119.914 -0.066 0.000 2.295 30 V HA -0.210 3.910 4.120 -0.000 0.000 0.246 30 V C 2.326 178.358 176.094 -0.105 0.000 1.049 30 V CA 1.874 64.136 62.300 -0.062 0.000 1.024 30 V CB -1.009 30.797 31.823 -0.028 0.000 0.648 30 V HN 0.368 nan 8.190 nan 0.000 0.447 31 T N -0.084 114.390 114.554 -0.135 0.000 2.699 31 T HA -0.248 4.102 4.350 -0.000 0.000 0.268 31 T C 1.643 176.064 174.700 -0.465 0.000 1.036 31 T CA 1.787 63.751 62.100 -0.227 0.000 1.147 31 T CB -0.356 68.382 68.868 -0.217 0.000 0.862 31 T HN 0.615 nan 8.240 nan 0.000 0.446 32 E N 0.711 120.599 120.200 -0.521 0.000 2.515 32 E HA 0.042 4.392 4.350 -0.000 0.000 0.201 32 E C 1.658 178.086 176.600 -0.288 0.000 1.071 32 E CA 0.219 56.216 56.400 -0.672 0.000 0.880 32 E CB -0.296 29.151 29.700 -0.422 0.000 0.828 32 E HN 0.486 nan 8.360 nan 0.000 0.540 33 L N 0.373 121.492 121.223 -0.175 0.000 2.551 33 L HA -0.021 4.319 4.340 -0.000 0.000 0.228 33 L C 0.651 177.510 176.870 -0.018 0.000 1.153 33 L CA 0.023 54.823 54.840 -0.067 0.000 0.851 33 L CB -0.368 41.663 42.059 -0.048 0.000 0.959 33 L HN 0.187 nan 8.230 nan 0.000 0.451 34 N N 0.764 119.455 118.700 -0.015 0.000 2.776 34 N HA -0.199 4.541 4.740 -0.000 0.000 0.250 34 N C -0.366 175.178 175.510 0.057 0.000 1.112 34 N CA 0.718 53.835 53.050 0.111 0.000 0.733 34 N CB -0.763 37.825 38.487 0.168 0.000 1.097 34 N HN 0.509 nan 8.380 nan 0.000 0.558 35 E N -0.211 120.001 120.200 0.019 0.000 2.227 35 E HA 0.484 4.834 4.350 -0.000 0.000 0.268 35 E C -2.258 174.351 176.600 0.016 0.000 0.907 35 E CA -1.944 54.464 56.400 0.014 0.000 0.786 35 E CB 1.116 30.818 29.700 0.003 0.000 1.191 35 E HN 0.122 nan 8.360 nan 0.000 0.411 36 P HA -0.002 nan 4.420 nan 0.000 0.270 36 P C -1.020 176.303 177.300 0.039 0.000 1.227 36 P CA -0.308 62.816 63.100 0.040 0.000 0.788 36 P CB 0.434 32.155 31.700 0.036 0.000 0.926 37 L N 0.776 122.042 121.223 0.072 0.000 2.309 37 L HA 0.322 4.662 4.340 -0.000 0.000 0.282 37 L C 0.826 177.706 176.870 0.018 0.000 1.036 37 L CA -0.052 54.821 54.840 0.056 0.000 0.806 37 L CB 0.891 43.017 42.059 0.111 0.000 1.220 37 L HN 0.473 nan 8.230 nan 0.000 0.429 38 S N 2.048 117.745 115.700 -0.005 0.000 2.606 38 S HA 0.130 4.600 4.470 -0.000 0.000 0.257 38 S C 1.008 175.568 174.600 -0.067 0.000 1.327 38 S CA -0.329 57.853 58.200 -0.029 0.000 0.984 38 S CB 0.353 63.541 63.200 -0.020 0.000 0.941 38 S HN 0.600 nan 8.310 nan 0.000 0.576 39 N N 1.215 119.864 118.700 -0.085 0.000 2.120 39 N HA -0.121 4.619 4.740 -0.000 0.000 0.188 39 N C 1.731 177.180 175.510 -0.102 0.000 1.024 39 N CA 1.632 54.601 53.050 -0.134 0.000 0.852 39 N CB -0.788 37.637 38.487 -0.103 0.000 1.003 39 N HN 0.930 nan 8.380 nan 0.000 0.424 40 E N 1.218 121.389 120.200 -0.048 0.000 2.085 40 E HA -0.191 4.159 4.350 -0.000 0.000 0.194 40 E C 1.411 178.008 176.600 -0.004 0.000 0.994 40 E CA 1.319 57.708 56.400 -0.018 0.000 0.801 40 E CB -0.051 29.645 29.700 -0.006 0.000 0.743 40 E HN 0.397 nan 8.360 nan 0.000 0.453 41 E N 0.105 120.300 120.200 -0.007 0.000 2.106 41 E HA -0.118 4.232 4.350 -0.000 0.000 0.192 41 E C 2.300 178.926 176.600 0.043 0.000 0.984 41 E CA 0.595 57.008 56.400 0.020 0.000 0.806 41 E CB -0.024 29.687 29.700 0.018 0.000 0.750 41 E HN 0.186 nan 8.360 nan 0.000 0.458 42 R N 0.752 121.244 120.500 -0.012 0.000 2.094 42 R HA -0.150 4.190 4.340 -0.000 0.000 0.239 42 R C 2.103 178.461 176.300 0.095 0.000 1.137 42 R CA 1.474 57.553 56.100 -0.036 0.000 0.943 42 R CB -0.292 29.725 30.300 -0.471 0.000 0.850 42 R HN 0.215 nan 8.270 nan 0.000 0.433 43 N N 0.740 119.465 118.700 0.042 0.000 2.104 43 N HA -0.160 4.580 4.740 -0.000 0.000 0.190 43 N C 1.989 177.600 175.510 0.168 0.000 1.024 43 N CA 1.173 54.318 53.050 0.159 0.000 0.853 43 N CB -0.232 38.313 38.487 0.097 0.000 1.008 43 N HN 0.200 nan 8.380 nan 0.000 0.424 44 L N 0.563 121.857 121.223 0.119 0.000 2.046 44 L HA -0.161 4.179 4.340 -0.000 0.000 0.208 44 L C 2.431 179.392 176.870 0.152 0.000 1.077 44 L CA 0.657 55.567 54.840 0.116 0.000 0.747 44 L CB -0.459 41.646 42.059 0.075 0.000 0.896 44 L HN 0.127 nan 8.230 nan 0.000 0.432 45 L N -0.911 120.422 121.223 0.183 0.000 2.017 45 L HA -0.220 4.120 4.340 -0.000 0.000 0.208 45 L C 2.747 179.814 176.870 0.328 0.000 1.073 45 L CA 2.027 57.018 54.840 0.251 0.000 0.745 45 L CB -0.499 41.712 42.059 0.255 0.000 0.894 45 L HN 0.191 nan 8.230 nan 0.000 0.432 46 S N -1.377 114.526 115.700 0.338 0.000 2.356 46 S HA -0.160 4.310 4.470 -0.000 0.000 0.223 46 S C 1.966 176.734 174.600 0.280 0.000 1.032 46 S CA 1.524 59.932 58.200 0.347 0.000 1.005 46 S CB -0.444 62.999 63.200 0.406 0.000 0.867 46 S HN 0.313 nan 8.310 nan 0.000 0.449 47 V N 2.175 122.221 119.914 0.219 0.000 2.343 47 V HA -0.155 3.965 4.120 -0.000 0.000 0.247 47 V C 2.820 178.986 176.094 0.121 0.000 1.051 47 V CA 1.806 64.195 62.300 0.148 0.000 1.036 47 V CB -1.347 30.560 31.823 0.140 0.000 0.654 47 V HN 0.617 nan 8.190 nan 0.000 0.451 48 A N -1.011 121.900 122.820 0.152 0.000 1.845 48 A HA -0.243 4.077 4.320 -0.000 0.000 0.215 48 A C 2.070 179.665 177.584 0.019 0.000 1.195 48 A CA 2.053 54.146 52.037 0.093 0.000 0.616 48 A CB -0.859 18.138 19.000 -0.006 0.000 0.832 48 A HN 0.548 nan 8.150 nan 0.000 0.443 49 Y N 0.062 120.433 120.300 0.118 0.000 2.373 49 Y HA -0.114 4.436 4.550 0.000 0.000 0.293 49 Y C 2.370 178.391 175.900 0.202 0.000 1.129 49 Y CA 1.691 59.871 58.100 0.133 0.000 1.226 49 Y CB -0.132 38.367 38.460 0.066 0.000 1.000 49 Y HN 0.458 nan 8.280 nan 0.000 0.549 50 K N 0.275 120.863 120.400 0.314 0.000 2.097 50 K HA -0.163 4.157 4.320 -0.000 0.000 0.205 50 K C 1.725 178.315 176.600 -0.016 0.000 1.050 50 K CA 1.714 58.106 56.287 0.176 0.000 0.938 50 K CB -0.154 32.427 32.500 0.134 0.000 0.718 50 K HN 0.213 nan 8.250 nan 0.000 0.442 51 N N 0.227 118.854 118.700 -0.121 0.000 2.171 51 N HA -0.112 4.628 4.740 -0.000 0.000 0.184 51 N C 1.810 177.225 175.510 -0.159 0.000 1.021 51 N CA 1.427 54.287 53.050 -0.315 0.000 0.854 51 N CB 0.034 37.964 38.487 -0.928 0.000 0.994 51 N HN 0.037 nan 8.380 nan 0.000 0.426 52 V N 1.013 120.902 119.914 -0.042 0.000 2.295 52 V HA -0.143 3.977 4.120 -0.000 0.000 0.246 52 V C 2.397 178.515 176.094 0.039 0.000 1.049 52 V CA 1.200 63.514 62.300 0.024 0.000 1.024 52 V CB -0.550 31.291 31.823 0.030 0.000 0.648 52 V HN 0.088 nan 8.190 nan 0.000 0.447 53 V N 0.793 120.758 119.914 0.086 0.000 2.427 53 V HA -0.110 4.010 4.120 -0.000 0.000 0.248 53 V C 2.483 178.501 176.094 -0.127 0.000 1.051 53 V CA 2.178 64.490 62.300 0.020 0.000 1.048 53 V CB -0.663 31.226 31.823 0.110 0.000 0.666 53 V HN 0.578 nan 8.190 nan 0.000 0.456 54 G N -0.472 108.235 108.800 -0.155 0.000 2.469 54 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.219 54 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.219 54 G C 1.768 176.602 174.900 -0.110 0.000 1.150 54 G CA 1.136 46.127 45.100 -0.182 0.000 0.763 54 G HN 0.723 nan 8.290 nan 0.000 0.561 55 A N 0.499 123.277 122.820 -0.070 0.000 1.933 55 A HA 0.007 4.327 4.320 -0.000 0.000 0.218 55 A C 2.484 180.064 177.584 -0.007 0.000 1.175 55 A CA 1.930 53.952 52.037 -0.026 0.000 0.628 55 A CB -0.318 18.681 19.000 -0.001 0.000 0.814 55 A HN 0.307 nan 8.150 nan 0.000 0.444 56 R N -0.503 119.988 120.500 -0.014 0.000 2.073 56 R HA 0.039 4.379 4.340 -0.000 0.000 0.229 56 R C 2.355 178.674 176.300 0.032 0.000 1.120 56 R CA 1.425 57.529 56.100 0.007 0.000 0.967 56 R CB -0.334 29.966 30.300 -0.001 0.000 0.862 56 R HN 0.549 nan 8.270 nan 0.000 0.436 57 R N -0.616 119.859 120.500 -0.042 0.000 2.083 57 R HA -0.126 4.214 4.340 -0.000 0.000 0.237 57 R C 2.404 178.754 176.300 0.083 0.000 1.137 57 R CA 1.810 57.888 56.100 -0.036 0.000 0.951 57 R CB -0.521 29.663 30.300 -0.193 0.000 0.851 57 R HN 0.180 nan 8.270 nan 0.000 0.434 58 S N 0.102 115.821 115.700 0.032 0.000 2.356 58 S HA -0.129 4.341 4.470 -0.000 0.000 0.223 58 S C 2.002 176.652 174.600 0.084 0.000 1.032 58 S CA 1.725 59.956 58.200 0.051 0.000 1.005 58 S CB -0.112 63.097 63.200 0.015 0.000 0.867 58 S HN 0.252 nan 8.310 nan 0.000 0.449 59 S N 0.125 115.873 115.700 0.080 0.000 2.356 59 S HA -0.123 4.347 4.470 -0.000 0.000 0.223 59 S C 1.213 175.872 174.600 0.098 0.000 1.032 59 S CA 1.357 59.603 58.200 0.076 0.000 1.005 59 S CB -0.688 62.542 63.200 0.049 0.000 0.867 59 S HN 0.800 nan 8.310 nan 0.000 0.449 60 W N 2.749 124.024 121.300 -0.042 0.000 2.321 60 W HA -0.170 4.490 4.660 -0.000 0.000 0.306 60 W C 2.318 178.832 176.519 -0.009 0.000 1.217 60 W CA 1.458 58.782 57.345 -0.034 0.000 1.257 60 W CB -0.167 29.270 29.460 -0.037 0.000 1.145 60 W HN 0.142 nan 8.180 nan 0.000 0.509 61 R N -0.560 120.097 120.500 0.262 0.000 2.081 61 R HA -0.163 4.177 4.340 -0.000 0.000 0.235 61 R C 1.981 178.244 176.300 -0.061 0.000 1.131 61 R CA 1.897 58.060 56.100 0.105 0.000 0.960 61 R CB -1.105 29.309 30.300 0.191 0.000 0.856 61 R HN 0.189 nan 8.270 nan 0.000 0.436 62 V N 1.578 121.482 119.914 -0.018 0.000 2.295 62 V HA -0.235 3.885 4.120 -0.000 0.000 0.246 62 V C 2.344 178.394 176.094 -0.073 0.000 1.049 62 V CA 1.508 63.792 62.300 -0.027 0.000 1.024 62 V CB -0.373 31.457 31.823 0.012 0.000 0.648 62 V HN 0.233 nan 8.190 nan 0.000 0.447 63 I N 0.066 120.578 120.570 -0.098 0.000 2.226 63 I HA -0.167 4.003 4.170 -0.000 0.000 0.245 63 I C 2.598 178.572 176.117 -0.238 0.000 1.100 63 I CA 1.539 62.770 61.300 -0.114 0.000 1.374 63 I CB -1.511 36.449 38.000 -0.067 0.000 1.057 63 I HN 0.276 nan 8.210 nan 0.000 0.413 64 S N 0.677 116.098 115.700 -0.464 0.000 2.359 64 S HA -0.197 4.273 4.470 -0.000 0.000 0.224 64 S C 2.244 176.676 174.600 -0.280 0.000 1.035 64 S CA 1.878 59.756 58.200 -0.538 0.000 1.018 64 S CB -0.334 62.287 63.200 -0.965 0.000 0.876 64 S HN 0.551 nan 8.310 nan 0.000 0.448 65 S N 1.159 116.735 115.700 -0.206 0.000 2.368 65 S HA -0.045 4.425 4.470 -0.000 0.000 0.225 65 S C 1.788 176.339 174.600 -0.083 0.000 1.030 65 S CA 1.013 59.148 58.200 -0.110 0.000 0.999 65 S CB -0.444 62.715 63.200 -0.067 0.000 0.844 65 S HN 0.480 nan 8.310 nan 0.000 0.459 66 I N 1.217 121.739 120.570 -0.081 0.000 2.315 66 I HA -0.100 4.070 4.170 -0.000 0.000 0.248 66 I C 2.704 178.787 176.117 -0.057 0.000 1.117 66 I CA 1.489 62.757 61.300 -0.054 0.000 1.404 66 I CB -0.374 37.602 38.000 -0.039 0.000 1.071 66 I HN 0.477 nan 8.210 nan 0.000 0.419 67 E N 0.696 120.847 120.200 -0.081 0.000 2.085 67 E HA -0.273 4.077 4.350 -0.000 0.000 0.194 67 E C 2.180 178.745 176.600 -0.058 0.000 0.994 67 E CA 1.252 57.609 56.400 -0.072 0.000 0.801 67 E CB 0.133 29.771 29.700 -0.103 0.000 0.743 67 E HN 0.435 nan 8.360 nan 0.000 0.453 68 Q N 0.310 120.070 119.800 -0.067 0.000 2.030 68 Q HA -0.164 4.176 4.340 -0.000 0.000 0.204 68 Q C 2.372 178.353 176.000 -0.031 0.000 0.986 68 Q CA 1.527 57.303 55.803 -0.045 0.000 0.843 68 Q CB -0.527 28.185 28.738 -0.044 0.000 0.904 68 Q HN 0.105 nan 8.270 nan 0.000 0.420 69 K N 0.586 120.967 120.400 -0.032 0.000 2.026 69 K HA -0.081 4.239 4.320 -0.000 0.000 0.208 69 K C 2.477 179.065 176.600 -0.020 0.000 1.048 69 K CA 1.667 57.941 56.287 -0.023 0.000 0.929 69 K CB -1.300 31.187 32.500 -0.022 0.000 0.713 69 K HN 0.755 nan 8.250 nan 0.000 0.439 70 T N -1.452 113.088 114.554 -0.023 0.000 2.985 70 T HA -0.018 4.332 4.350 -0.000 0.000 0.266 70 T C 2.084 176.774 174.700 -0.016 0.000 1.076 70 T CA 1.352 63.440 62.100 -0.019 0.000 1.135 70 T CB -0.274 68.582 68.868 -0.020 0.000 0.890 70 T HN 0.233 nan 8.240 nan 0.000 0.480 71 S N 1.476 117.166 115.700 -0.018 0.000 2.368 71 S HA 0.029 4.499 4.470 -0.000 0.000 0.225 71 S C 2.450 177.044 174.600 -0.010 0.000 1.030 71 S CA 1.137 59.329 58.200 -0.014 0.000 0.999 71 S CB -0.885 62.306 63.200 -0.016 0.000 0.844 71 S HN 0.718 nan 8.310 nan 0.000 0.459 72 A N 0.888 123.701 122.820 -0.011 0.000 1.972 72 A HA -0.009 4.311 4.320 -0.000 0.000 0.219 72 A C 1.878 179.457 177.584 -0.007 0.000 1.169 72 A CA 2.106 54.139 52.037 -0.008 0.000 0.635 72 A CB -1.569 17.426 19.000 -0.008 0.000 0.810 72 A HN 0.757 nan 8.150 nan 0.000 0.446 73 D N -1.748 118.647 120.400 -0.009 0.000 2.183 73 D HA 0.291 4.931 4.640 -0.000 0.000 0.203 73 D C 1.621 177.917 176.300 -0.006 0.000 0.969 73 D CA 1.362 55.358 54.000 -0.008 0.000 0.842 73 D CB -0.795 39.999 40.800 -0.009 0.000 0.957 73 D HN 1.678 nan 8.370 nan 0.000 0.484 74 G N 0.282 109.079 108.800 -0.006 0.000 2.303 74 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.260 74 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.260 74 G C -0.216 174.681 174.900 -0.005 0.000 1.106 74 G CA 0.293 45.390 45.100 -0.004 0.000 0.900 74 G HN 0.846 nan 8.290 nan 0.000 0.495 75 N N -0.274 118.422 118.700 -0.006 0.000 2.531 75 N HA 0.540 5.279 4.740 -0.000 0.000 0.268 75 N C 1.134 176.641 175.510 -0.005 0.000 1.023 75 N CA 0.600 53.647 53.050 -0.006 0.000 0.896 75 N CB 0.824 39.307 38.487 -0.007 0.000 1.233 75 N HN 0.395 nan 8.380 nan 0.000 0.512 76 E N 3.004 123.202 120.200 -0.003 0.000 2.031 76 E HA -0.232 4.118 4.350 -0.000 0.000 0.193 76 E C 2.088 178.688 176.600 -0.001 0.000 0.994 76 E CA 2.187 58.587 56.400 -0.001 0.000 0.800 76 E CB -0.902 28.799 29.700 0.001 0.000 0.752 76 E HN 0.795 nan 8.360 nan 0.000 0.447 77 K N 0.706 121.105 120.400 -0.002 0.000 2.020 77 K HA -0.179 4.141 4.320 -0.000 0.000 0.212 77 K C 2.444 179.040 176.600 -0.006 0.000 1.050 77 K CA 2.434 58.718 56.287 -0.003 0.000 0.929 77 K CB -1.231 31.266 32.500 -0.005 0.000 0.714 77 K HN 0.383 nan 8.250 nan 0.000 0.443 78 K N 0.205 120.600 120.400 -0.009 0.000 2.057 78 K HA 0.000 4.320 4.320 -0.000 0.000 0.207 78 K C 2.319 178.914 176.600 -0.009 0.000 1.049 78 K CA 1.344 57.623 56.287 -0.013 0.000 0.931 78 K CB -0.752 31.738 32.500 -0.016 0.000 0.714 78 K HN 0.570 nan 8.250 nan 0.000 0.440 79 I N 1.014 121.580 120.570 -0.006 0.000 2.163 79 I HA -0.233 3.937 4.170 -0.000 0.000 0.243 79 I C 3.034 179.154 176.117 0.004 0.000 1.085 79 I CA 2.276 63.573 61.300 -0.004 0.000 1.347 79 I CB -1.075 36.924 38.000 -0.003 0.000 1.044 79 I HN 0.551 nan 8.210 nan 0.000 0.408 80 E N 1.832 122.036 120.200 0.007 0.000 2.085 80 E HA -0.291 4.059 4.350 -0.000 0.000 0.194 80 E C 2.009 178.623 176.600 0.022 0.000 0.994 80 E CA 2.065 58.474 56.400 0.014 0.000 0.801 80 E CB -0.947 28.760 29.700 0.013 0.000 0.743 80 E HN 0.714 nan 8.360 nan 0.000 0.453 81 M N -0.553 119.056 119.600 0.015 0.000 2.349 81 M HA 0.126 4.606 4.480 -0.000 0.000 0.266 81 M C 2.182 178.507 176.300 0.041 0.000 1.076 81 M CA 1.450 56.763 55.300 0.021 0.000 1.126 81 M CB 0.013 32.610 32.600 -0.005 0.000 1.392 81 M HN 0.055 nan 8.290 nan 0.000 0.440 82 V N 0.607 120.537 119.914 0.026 0.000 2.343 82 V HA -0.242 3.878 4.120 -0.000 0.000 0.247 82 V C 2.920 179.052 176.094 0.063 0.000 1.051 82 V CA 2.264 64.591 62.300 0.044 0.000 1.036 82 V CB -1.297 30.529 31.823 0.006 0.000 0.654 82 V HN 0.752 nan 8.190 nan 0.000 0.451 83 R N 0.584 121.106 120.500 0.037 0.000 2.073 83 R HA -0.120 4.219 4.340 -0.000 0.000 0.234 83 R C 2.322 178.659 176.300 0.062 0.000 1.134 83 R CA 1.961 58.081 56.100 0.033 0.000 0.952 83 R CB -1.313 29.002 30.300 0.025 0.000 0.850 83 R HN 0.638 nan 8.270 nan 0.000 0.433 84 A N -0.781 122.085 122.820 0.077 0.000 1.933 84 A HA -0.088 4.232 4.320 -0.000 0.000 0.218 84 A C 2.221 179.894 177.584 0.148 0.000 1.175 84 A CA 1.613 53.707 52.037 0.095 0.000 0.628 84 A CB -0.921 18.130 19.000 0.084 0.000 0.814 84 A HN 0.728 nan 8.150 nan 0.000 0.444 85 Y N 0.171 120.476 120.300 0.008 0.000 2.242 85 Y HA -0.135 4.415 4.550 -0.000 0.000 0.291 85 Y C 2.515 178.427 175.900 0.021 0.000 1.137 85 Y CA 1.724 59.831 58.100 0.012 0.000 1.181 85 Y CB -0.347 38.113 38.460 -0.001 0.000 0.989 85 Y HN 0.296 nan 8.280 nan 0.000 0.527 86 R N 0.376 120.900 120.500 0.041 0.000 2.091 86 R HA -0.202 4.138 4.340 -0.000 0.000 0.238 86 R C 2.025 178.349 176.300 0.040 0.000 1.136 86 R CA 2.073 58.148 56.100 -0.042 0.000 0.959 86 R CB -0.187 30.059 30.300 -0.089 0.000 0.856 86 R HN 0.465 nan 8.270 nan 0.000 0.437 87 E N 0.056 120.290 120.200 0.057 0.000 2.106 87 E HA -0.210 4.140 4.350 -0.000 0.000 0.192 87 E C 1.962 178.586 176.600 0.041 0.000 0.984 87 E CA 1.147 57.591 56.400 0.075 0.000 0.806 87 E CB 0.001 29.743 29.700 0.070 0.000 0.750 87 E HN 0.265 nan 8.360 nan 0.000 0.458 88 K N 1.058 121.458 120.400 -0.001 0.000 2.057 88 K HA -0.176 4.144 4.320 -0.000 0.000 0.207 88 K C 1.975 178.535 176.600 -0.067 0.000 1.049 88 K CA 1.244 57.512 56.287 -0.030 0.000 0.931 88 K CB -0.063 32.417 32.500 -0.033 0.000 0.714 88 K HN 0.064 nan 8.250 nan 0.000 0.440 89 I N 1.207 121.701 120.570 -0.128 0.000 2.286 89 I HA -0.208 3.962 4.170 -0.000 0.000 0.245 89 I C 2.171 178.314 176.117 0.044 0.000 1.104 89 I CA 1.209 62.465 61.300 -0.074 0.000 1.397 89 I CB -0.164 37.769 38.000 -0.113 0.000 1.072 89 I HN 0.244 nan 8.210 nan 0.000 0.417 90 E N 0.406 120.677 120.200 0.119 0.000 2.058 90 E HA -0.270 4.080 4.350 -0.000 0.000 0.194 90 E C 2.378 178.998 176.600 0.033 0.000 0.997 90 E CA 1.513 57.967 56.400 0.091 0.000 0.801 90 E CB -0.092 29.694 29.700 0.142 0.000 0.746 90 E HN 0.151 nan 8.360 nan 0.000 0.450 91 K N 0.704 121.125 120.400 0.035 0.000 2.044 91 K HA -0.218 4.102 4.320 -0.000 0.000 0.210 91 K C 1.919 178.530 176.600 0.019 0.000 1.049 91 K CA 1.809 58.111 56.287 0.025 0.000 0.927 91 K CB -0.318 32.198 32.500 0.026 0.000 0.713 91 K HN 0.302 nan 8.250 nan 0.000 0.443 92 E N -0.196 120.013 120.200 0.014 0.000 2.072 92 E HA -0.106 4.244 4.350 -0.000 0.000 0.191 92 E C 2.189 178.803 176.600 0.024 0.000 0.985 92 E CA 1.403 57.813 56.400 0.017 0.000 0.801 92 E CB -0.198 29.508 29.700 0.009 0.000 0.750 92 E HN 0.327 nan 8.360 nan 0.000 0.452 93 L N 1.290 122.521 121.223 0.013 0.000 2.046 93 L HA -0.223 4.117 4.340 -0.000 0.000 0.208 93 L C 2.056 178.937 176.870 0.019 0.000 1.077 93 L CA 1.562 56.406 54.840 0.007 0.000 0.747 93 L CB -0.034 41.999 42.059 -0.044 0.000 0.896 93 L HN 0.100 nan 8.230 nan 0.000 0.432 94 E N -0.266 119.937 120.200 0.005 0.000 2.106 94 E HA -0.192 4.158 4.350 -0.000 0.000 0.192 94 E C 2.160 178.766 176.600 0.011 0.000 0.984 94 E CA 0.966 57.369 56.400 0.005 0.000 0.806 94 E CB -0.183 29.518 29.700 0.003 0.000 0.750 94 E HN 0.669 nan 8.360 nan 0.000 0.458 95 A N 0.945 123.777 122.820 0.019 0.000 1.930 95 A HA -0.107 4.213 4.320 -0.000 0.000 0.217 95 A C 2.475 180.077 177.584 0.030 0.000 1.175 95 A CA 0.874 52.922 52.037 0.020 0.000 0.627 95 A CB -0.487 18.529 19.000 0.025 0.000 0.815 95 A HN 0.095 nan 8.150 nan 0.000 0.443 96 V N -0.631 119.320 119.914 0.062 0.000 2.295 96 V HA -0.334 3.786 4.120 -0.000 0.000 0.246 96 V C 2.659 178.783 176.094 0.049 0.000 1.049 96 V CA 2.075 64.441 62.300 0.111 0.000 1.024 96 V CB -1.229 30.698 31.823 0.173 0.000 0.648 96 V HN 0.708 nan 8.190 nan 0.000 0.447 97 C N -0.704 118.639 119.300 0.071 0.000 2.413 97 C HA -0.227 4.233 4.460 -0.000 0.000 0.276 97 C C 2.849 177.751 174.990 -0.147 0.000 1.236 97 C CA 1.217 60.255 59.018 0.033 0.000 1.735 97 C CB -1.106 26.673 27.740 0.065 0.000 2.031 97 C HN 0.593 nan 8.230 nan 0.000 0.474 98 Q N 0.191 119.927 119.800 -0.106 0.000 2.124 98 Q HA -0.224 4.116 4.340 -0.000 0.000 0.202 98 Q C 1.850 177.764 176.000 -0.143 0.000 0.977 98 Q CA 1.936 57.667 55.803 -0.120 0.000 0.850 98 Q CB -0.222 28.482 28.738 -0.057 0.000 0.901 98 Q HN 0.664 nan 8.270 nan 0.000 0.429 99 D N -0.644 119.679 120.400 -0.129 0.000 2.084 99 D HA -0.139 4.500 4.640 -0.000 0.000 0.194 99 D C 1.742 177.859 176.300 -0.305 0.000 0.990 99 D CA 1.147 55.064 54.000 -0.137 0.000 0.826 99 D CB 0.015 40.795 40.800 -0.034 0.000 0.971 99 D HN 0.025 nan 8.370 nan 0.000 0.453 100 V N 0.642 120.234 119.914 -0.537 0.000 2.295 100 V HA -0.225 3.895 4.120 -0.000 0.000 0.246 100 V C 2.737 178.523 176.094 -0.514 0.000 1.049 100 V CA 1.359 63.184 62.300 -0.792 0.000 1.024 100 V CB -0.616 30.472 31.823 -1.226 0.000 0.648 100 V HN 0.287 nan 8.190 nan 0.000 0.447 101 L N -0.063 120.903 121.223 -0.428 0.000 2.079 101 L HA -0.211 4.129 4.340 -0.000 0.000 0.210 101 L C 2.711 179.459 176.870 -0.204 0.000 1.081 101 L CA 1.909 56.556 54.840 -0.321 0.000 0.752 101 L CB -0.715 41.120 42.059 -0.372 0.000 0.896 101 L HN 0.353 nan 8.230 nan 0.000 0.433 102 S N -0.101 115.496 115.700 -0.172 0.000 2.368 102 S HA -0.107 4.363 4.470 -0.000 0.000 0.225 102 S C 1.984 176.552 174.600 -0.054 0.000 1.030 102 S CA 1.055 59.199 58.200 -0.095 0.000 0.999 102 S CB -0.160 63.000 63.200 -0.066 0.000 0.844 102 S HN 0.285 nan 8.310 nan 0.000 0.459 103 L N 0.806 121.978 121.223 -0.085 0.000 2.046 103 L HA -0.107 4.233 4.340 -0.000 0.000 0.208 103 L C 2.378 179.209 176.870 -0.065 0.000 1.077 103 L CA 1.105 55.935 54.840 -0.016 0.000 0.747 103 L CB -0.581 41.389 42.059 -0.149 0.000 0.896 103 L HN 0.332 nan 8.230 nan 0.000 0.432 104 L N -0.614 120.508 121.223 -0.169 0.000 2.056 104 L HA -0.207 4.133 4.340 -0.000 0.000 0.207 104 L C 2.149 178.936 176.870 -0.139 0.000 1.078 104 L CA 1.144 55.870 54.840 -0.191 0.000 0.749 104 L CB -0.499 41.457 42.059 -0.172 0.000 0.901 104 L HN 0.236 nan 8.230 nan 0.000 0.433 105 D N -0.665 119.669 120.400 -0.110 0.000 2.194 105 D HA -0.085 4.555 4.640 -0.000 0.000 0.204 105 D C 1.809 178.031 176.300 -0.131 0.000 0.964 105 D CA 0.813 54.755 54.000 -0.095 0.000 0.846 105 D CB -0.103 40.655 40.800 -0.070 0.000 0.962 105 D HN 0.253 nan 8.370 nan 0.000 0.490 106 N N -0.863 117.738 118.700 -0.164 0.000 2.392 106 N HA -0.009 4.731 4.740 -0.000 0.000 0.177 106 N C 0.775 175.943 175.510 -0.569 0.000 1.066 106 N CA 0.500 53.340 53.050 -0.349 0.000 0.895 106 N CB 0.452 38.706 38.487 -0.390 0.000 0.988 106 N HN 0.298 nan 8.380 nan 0.000 0.457 107 Y N -0.463 119.761 120.300 -0.127 0.000 3.012 107 Y HA 0.306 4.856 4.550 0.000 0.000 0.236 107 Y C 1.932 177.722 175.900 -0.183 0.000 1.017 107 Y CA -0.234 57.786 58.100 -0.133 0.000 1.364 107 Y CB 0.001 38.384 38.460 -0.128 0.000 1.491 107 Y HN -0.216 nan 8.280 nan 0.000 0.435 108 L N -0.086 121.059 121.223 -0.129 0.000 2.034 108 L HA -0.099 4.241 4.340 -0.000 0.000 0.203 108 L C 1.997 178.655 176.870 -0.354 0.000 1.074 108 L CA 1.439 56.011 54.840 -0.448 0.000 0.748 108 L CB -0.592 40.857 42.059 -1.017 0.000 0.905 108 L HN 0.182 nan 8.230 nan 0.000 0.439 109 I N -0.157 120.268 120.570 -0.242 0.000 2.226 109 I HA -0.290 3.880 4.170 -0.000 0.000 0.245 109 I C 2.713 178.811 176.117 -0.031 0.000 1.100 109 I CA 1.260 62.535 61.300 -0.042 0.000 1.374 109 I CB -0.382 37.612 38.000 -0.011 0.000 1.057 109 I HN 0.254 nan 8.210 nan 0.000 0.413 110 K N 0.932 121.292 120.400 -0.068 0.000 2.113 110 K HA -0.207 4.113 4.320 -0.000 0.000 0.208 110 K C 1.427 178.004 176.600 -0.038 0.000 1.047 110 K CA 1.579 57.828 56.287 -0.062 0.000 0.928 110 K CB -0.050 32.387 32.500 -0.105 0.000 0.716 110 K HN 0.304 nan 8.250 nan 0.000 0.446 111 N N 0.016 118.700 118.700 -0.027 0.000 2.336 111 N HA 0.010 4.750 4.740 -0.000 0.000 0.189 111 N C -0.377 175.140 175.510 0.011 0.000 1.113 111 N CA 0.106 53.152 53.050 -0.006 0.000 0.858 111 N CB -0.090 38.404 38.487 0.011 0.000 0.970 111 N HN 0.099 nan 8.380 nan 0.000 0.471 112 C N 2.421 121.737 119.300 0.027 0.000 2.629 112 C HA 0.199 4.659 4.460 -0.000 0.000 0.410 112 C C 1.391 176.371 174.990 -0.017 0.000 1.339 112 C CA -0.853 58.185 59.018 0.034 0.000 1.810 112 C CB -0.825 26.965 27.740 0.083 0.000 2.549 112 C HN 0.377 nan 8.230 nan 0.000 0.589 113 S N 2.661 118.331 115.700 -0.050 0.000 2.624 113 S HA 0.398 4.868 4.470 -0.000 0.000 0.263 113 S C 1.240 175.752 174.600 -0.147 0.000 1.287 113 S CA 0.235 58.384 58.200 -0.085 0.000 0.990 113 S CB 0.645 63.790 63.200 -0.092 0.000 0.950 113 S HN 0.875 nan 8.310 nan 0.000 0.561 114 E N 0.375 120.481 120.200 -0.157 0.000 2.130 114 E HA -0.153 4.197 4.350 -0.000 0.000 0.196 114 E C 2.016 178.287 176.600 -0.548 0.000 0.998 114 E CA 1.983 58.252 56.400 -0.217 0.000 0.806 114 E CB -1.728 27.894 29.700 -0.129 0.000 0.738 114 E HN 0.975 nan 8.360 nan 0.000 0.459 115 T N -2.781 111.459 114.554 -0.523 0.000 3.107 115 T HA 0.135 4.485 4.350 -0.000 0.000 0.249 115 T C 1.205 175.472 174.700 -0.721 0.000 1.096 115 T CA 0.320 61.955 62.100 -0.774 0.000 1.012 115 T CB 0.129 68.785 68.868 -0.354 0.000 0.977 115 T HN 0.393 nan 8.240 nan 0.000 0.527 116 Q N 0.871 120.388 119.800 -0.471 0.000 3.170 116 Q HA 0.213 4.553 4.340 -0.000 0.000 0.346 116 Q C -0.028 175.857 176.000 -0.193 0.000 1.333 116 Q CA -0.445 55.208 55.803 -0.251 0.000 0.958 116 Q CB -0.137 28.531 28.738 -0.118 0.000 1.600 116 Q HN 0.567 nan 8.270 nan 0.000 0.482 117 Y N 0.279 120.534 120.300 -0.076 0.000 2.128 117 Y HA -0.313 4.237 4.550 -0.000 0.000 0.284 117 Y C 2.213 178.085 175.900 -0.046 0.000 1.154 117 Y CA 1.538 59.596 58.100 -0.070 0.000 1.149 117 Y CB -0.149 38.249 38.460 -0.103 0.000 0.976 117 Y HN 0.451 nan 8.280 nan 0.000 0.505 118 E N -0.169 120.076 120.200 0.075 0.000 2.058 118 E HA -0.203 4.147 4.350 -0.000 0.000 0.194 118 E C 2.312 178.900 176.600 -0.020 0.000 0.997 118 E CA 1.814 58.210 56.400 -0.007 0.000 0.801 118 E CB -0.151 29.527 29.700 -0.036 0.000 0.746 118 E HN 0.335 nan 8.360 nan 0.000 0.450 119 S N -0.186 115.471 115.700 -0.072 0.000 2.356 119 S HA -0.193 4.277 4.470 -0.000 0.000 0.223 119 S C 2.234 176.808 174.600 -0.044 0.000 1.032 119 S CA 1.701 59.787 58.200 -0.189 0.000 1.005 119 S CB -0.463 62.685 63.200 -0.086 0.000 0.867 119 S HN 0.466 nan 8.310 nan 0.000 0.449 120 K N 1.208 121.665 120.400 0.095 0.000 2.032 120 K HA -0.053 4.267 4.320 -0.000 0.000 0.209 120 K C 2.214 178.905 176.600 0.153 0.000 1.048 120 K CA 1.824 58.212 56.287 0.167 0.000 0.927 120 K CB -1.535 31.050 32.500 0.142 0.000 0.712 120 K HN 0.281 nan 8.250 nan 0.000 0.441 121 V N -0.136 119.853 119.914 0.124 0.000 2.295 121 V HA -0.158 3.962 4.120 -0.000 0.000 0.246 121 V C 2.258 178.418 176.094 0.109 0.000 1.049 121 V CA 1.962 64.327 62.300 0.109 0.000 1.024 121 V CB -0.614 31.263 31.823 0.090 0.000 0.648 121 V HN 0.593 nan 8.190 nan 0.000 0.447 122 F N -0.040 119.861 119.950 -0.082 0.000 2.091 122 F HA -0.269 4.258 4.527 -0.000 0.000 0.299 122 F C 2.295 178.055 175.800 -0.066 0.000 1.103 122 F CA 2.018 59.939 58.000 -0.131 0.000 1.228 122 F CB -0.314 38.495 39.000 -0.319 0.000 0.984 122 F HN 0.159 nan 8.300 nan 0.000 0.477 123 Y N 0.130 120.591 120.300 0.267 0.000 2.220 123 Y HA -0.112 4.438 4.550 -0.000 0.000 0.291 123 Y C 2.311 178.214 175.900 0.004 0.000 1.129 123 Y CA 1.067 59.248 58.100 0.136 0.000 1.161 123 Y CB -1.064 37.477 38.460 0.136 0.000 0.997 123 Y HN 0.060 nan 8.280 nan 0.000 0.522 124 L N -0.050 121.266 121.223 0.155 0.000 2.141 124 L HA -0.203 4.137 4.340 -0.000 0.000 0.209 124 L C 2.531 179.364 176.870 -0.062 0.000 1.094 124 L CA 1.377 56.235 54.840 0.030 0.000 0.763 124 L CB -0.427 41.651 42.059 0.031 0.000 0.908 124 L HN 0.142 nan 8.230 nan 0.000 0.437 125 K N 0.417 120.800 120.400 -0.028 0.000 2.026 125 K HA -0.196 4.124 4.320 -0.000 0.000 0.208 125 K C 2.203 178.734 176.600 -0.114 0.000 1.048 125 K CA 1.464 57.732 56.287 -0.032 0.000 0.929 125 K CB -0.059 32.424 32.500 -0.029 0.000 0.713 125 K HN 0.188 nan 8.250 nan 0.000 0.439 126 M N 0.815 120.352 119.600 -0.105 0.000 2.108 126 M HA -0.203 4.277 4.480 -0.000 0.000 0.261 126 M C 2.344 178.626 176.300 -0.031 0.000 1.066 126 M CA 1.703 56.994 55.300 -0.015 0.000 1.107 126 M CB -0.196 32.434 32.600 0.049 0.000 1.356 126 M HN 0.135 nan 8.290 nan 0.000 0.406 127 K N 0.061 120.401 120.400 -0.100 0.000 2.063 127 K HA -0.146 4.174 4.320 -0.000 0.000 0.208 127 K C 1.915 178.357 176.600 -0.263 0.000 1.048 127 K CA 1.680 57.885 56.287 -0.136 0.000 0.928 127 K CB -0.384 32.071 32.500 -0.075 0.000 0.713 127 K HN 0.394 nan 8.250 nan 0.000 0.442 128 G N 0.941 109.398 108.800 -0.572 0.000 2.418 128 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.217 128 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.217 128 G C 1.020 175.331 174.900 -0.982 0.000 1.158 128 G CA 1.114 45.453 45.100 -1.269 0.000 0.771 128 G HN 0.335 nan 8.290 nan 0.000 0.545 129 D N 0.074 120.094 120.400 -0.634 0.000 2.092 129 D HA -0.113 4.527 4.640 -0.000 0.000 0.193 129 D C 2.148 177.747 176.300 -1.167 0.000 0.994 129 D CA 0.991 54.565 54.000 -0.711 0.000 0.828 129 D CB -0.394 40.066 40.800 -0.566 0.000 0.963 129 D HN 0.456 nan 8.370 nan 0.000 0.450 130 Y N -0.603 119.269 120.300 -0.712 0.000 2.314 130 Y HA -0.159 4.391 4.550 -0.000 0.000 0.293 130 Y C 2.221 177.849 175.900 -0.453 0.000 1.129 130 Y CA 0.696 58.464 58.100 -0.553 0.000 1.201 130 Y CB -0.343 37.902 38.460 -0.358 0.000 0.999 130 Y HN 0.019 nan 8.280 nan 0.000 0.541 131 Y N -0.104 120.047 120.300 -0.248 0.000 2.293 131 Y HA -0.213 4.337 4.550 0.000 0.000 0.291 131 Y C 2.610 178.401 175.900 -0.183 0.000 1.137 131 Y CA 1.357 59.334 58.100 -0.204 0.000 1.202 131 Y CB -0.480 37.828 38.460 -0.252 0.000 0.990 131 Y HN 0.014 nan 8.280 nan 0.000 0.537 132 R N -0.827 119.588 120.500 -0.143 0.000 2.081 132 R HA -0.204 4.136 4.340 -0.000 0.000 0.235 132 R C 1.697 178.012 176.300 0.024 0.000 1.131 132 R CA 1.729 57.817 56.100 -0.020 0.000 0.960 132 R CB -0.490 29.795 30.300 -0.024 0.000 0.856 132 R HN 0.241 nan 8.270 nan 0.000 0.436 133 Y N 0.770 121.014 120.300 -0.093 0.000 2.242 133 Y HA -0.092 4.458 4.550 -0.000 0.000 0.291 133 Y C 2.073 177.886 175.900 -0.144 0.000 1.137 133 Y CA 0.571 58.579 58.100 -0.153 0.000 1.181 133 Y CB -0.638 37.683 38.460 -0.231 0.000 0.989 133 Y HN 0.037 nan 8.280 nan 0.000 0.527 134 L N -0.594 120.659 121.223 0.050 0.000 2.083 134 L HA -0.220 4.120 4.340 -0.000 0.000 0.209 134 L C 2.656 179.530 176.870 0.006 0.000 1.083 134 L CA 1.201 56.051 54.840 0.016 0.000 0.752 134 L CB -0.868 41.227 42.059 0.060 0.000 0.899 134 L HN 0.200 nan 8.230 nan 0.000 0.433 135 A N -0.083 122.768 122.820 0.052 0.000 1.933 135 A HA -0.221 4.099 4.320 -0.000 0.000 0.218 135 A C 2.139 179.722 177.584 -0.002 0.000 1.175 135 A CA 1.580 53.653 52.037 0.060 0.000 0.628 135 A CB -0.441 18.641 19.000 0.137 0.000 0.814 135 A HN 0.456 nan 8.150 nan 0.000 0.444 136 E N -0.521 119.651 120.200 -0.048 0.000 2.160 136 E HA -0.155 4.195 4.350 -0.000 0.000 0.195 136 E C 1.728 178.113 176.600 -0.359 0.000 0.991 136 E CA 1.692 57.997 56.400 -0.158 0.000 0.810 136 E CB -0.203 29.374 29.700 -0.204 0.000 0.742 136 E HN 0.704 nan 8.360 nan 0.000 0.466 137 V N -3.242 116.437 119.914 -0.393 0.000 3.605 137 V HA 0.439 4.559 4.120 -0.000 0.000 0.284 137 V C 0.608 176.658 176.094 -0.073 0.000 1.386 137 V CA -0.040 62.000 62.300 -0.432 0.000 1.053 137 V CB 0.327 31.736 31.823 -0.690 0.000 0.857 137 V HN 0.063 nan 8.190 nan 0.000 0.436 138 A N 1.559 124.358 122.820 -0.036 0.000 2.302 138 A HA 0.785 5.105 4.320 -0.000 0.000 0.285 138 A C 0.494 178.109 177.584 0.051 0.000 1.105 138 A CA 0.501 52.552 52.037 0.023 0.000 0.816 138 A CB 0.662 19.677 19.000 0.025 0.000 1.067 138 A HN 0.830 nan 8.150 nan 0.000 0.489 139 T N -1.815 112.774 114.554 0.058 0.000 2.858 139 T HA 0.766 5.116 4.350 -0.000 0.000 0.285 139 T C 0.788 175.514 174.700 0.043 0.000 1.052 139 T CA 0.285 62.418 62.100 0.056 0.000 1.009 139 T CB 0.836 69.745 68.868 0.067 0.000 1.241 139 T HN 2.562 nan 8.240 nan 0.000 0.542 140 G N 0.784 109.606 108.800 0.037 0.000 2.581 140 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.291 140 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.291 140 G C 0.706 175.621 174.900 0.025 0.000 1.277 140 G CA 0.667 45.785 45.100 0.029 0.000 0.959 140 G HN 0.834 nan 8.290 nan 0.000 0.554 141 E N 0.211 120.423 120.200 0.021 0.000 2.153 141 E HA -0.117 4.233 4.350 -0.000 0.000 0.194 141 E C 2.421 179.032 176.600 0.018 0.000 0.988 141 E CA 1.411 57.821 56.400 0.017 0.000 0.811 141 E CB -0.262 29.446 29.700 0.013 0.000 0.746 141 E HN 0.605 nan 8.360 nan 0.000 0.466 142 K N 1.030 121.444 120.400 0.024 0.000 2.063 142 K HA -0.169 4.151 4.320 -0.000 0.000 0.208 142 K C 2.259 178.878 176.600 0.032 0.000 1.048 142 K CA 1.218 57.522 56.287 0.028 0.000 0.928 142 K CB -0.015 32.505 32.500 0.033 0.000 0.713 142 K HN -0.085 nan 8.250 nan 0.000 0.442 143 R N 0.065 120.586 120.500 0.034 0.000 2.081 143 R HA -0.127 4.213 4.340 -0.000 0.000 0.235 143 R C 2.165 178.486 176.300 0.035 0.000 1.131 143 R CA 1.397 57.520 56.100 0.038 0.000 0.960 143 R CB -0.319 30.004 30.300 0.039 0.000 0.856 143 R HN 0.309 nan 8.270 nan 0.000 0.436 144 A N -0.149 122.685 122.820 0.024 0.000 1.933 144 A HA -0.141 4.179 4.320 -0.000 0.000 0.218 144 A C 2.151 179.737 177.584 0.004 0.000 1.175 144 A CA 2.015 54.063 52.037 0.018 0.000 0.628 144 A CB -0.774 18.233 19.000 0.013 0.000 0.814 144 A HN 0.422 nan 8.150 nan 0.000 0.444 145 T N -0.794 113.756 114.554 -0.006 0.000 2.701 145 T HA -0.102 4.248 4.350 -0.000 0.000 0.263 145 T C 1.836 176.482 174.700 -0.089 0.000 1.040 145 T CA 1.589 63.665 62.100 -0.039 0.000 1.147 145 T CB -0.346 68.509 68.868 -0.022 0.000 0.865 145 T HN 0.119 nan 8.240 nan 0.000 0.426 146 V N 1.111 121.002 119.914 -0.039 0.000 2.667 146 V HA -0.086 4.034 4.120 -0.000 0.000 0.252 146 V C 2.515 178.579 176.094 -0.050 0.000 1.065 146 V CA 1.007 63.283 62.300 -0.039 0.000 1.083 146 V CB -0.287 31.610 31.823 0.123 0.000 0.692 146 V HN 0.298 nan 8.190 nan 0.000 0.468 147 V N -0.127 119.808 119.914 0.034 0.000 2.358 147 V HA -0.266 3.854 4.120 -0.000 0.000 0.246 147 V C 2.391 178.540 176.094 0.092 0.000 1.047 147 V CA 2.328 64.716 62.300 0.147 0.000 1.035 147 V CB -0.474 31.441 31.823 0.155 0.000 0.658 147 V HN 0.686 nan 8.190 nan 0.000 0.452 148 E N 0.157 120.354 120.200 -0.005 0.000 2.085 148 E HA -0.218 4.132 4.350 -0.000 0.000 0.194 148 E C 2.300 178.792 176.600 -0.180 0.000 0.994 148 E CA 1.706 58.078 56.400 -0.047 0.000 0.801 148 E CB -0.119 29.547 29.700 -0.056 0.000 0.743 148 E HN 0.578 nan 8.360 nan 0.000 0.453 149 S N -0.019 115.466 115.700 -0.358 0.000 2.368 149 S HA -0.170 4.300 4.470 -0.000 0.000 0.225 149 S C 2.026 176.285 174.600 -0.569 0.000 1.030 149 S CA 1.135 58.950 58.200 -0.641 0.000 0.999 149 S CB -0.318 62.019 63.200 -1.438 0.000 0.844 149 S HN 0.286 nan 8.310 nan 0.000 0.459 150 S N 1.175 116.590 115.700 -0.475 0.000 2.355 150 S HA -0.173 4.297 4.470 -0.000 0.000 0.222 150 S C 1.981 176.137 174.600 -0.739 0.000 1.031 150 S CA 1.710 59.560 58.200 -0.584 0.000 0.993 150 S CB -0.421 62.451 63.200 -0.547 0.000 0.859 150 S HN 0.539 nan 8.310 nan 0.000 0.453 151 E N 1.588 121.495 120.200 -0.488 0.000 2.085 151 E HA -0.201 4.149 4.350 -0.000 0.000 0.194 151 E C 2.030 178.513 176.600 -0.194 0.000 0.994 151 E CA 1.831 58.090 56.400 -0.234 0.000 0.801 151 E CB -0.418 29.378 29.700 0.160 0.000 0.743 151 E HN 0.580 nan 8.360 nan 0.000 0.453 152 K N -0.500 119.786 120.400 -0.191 0.000 2.057 152 K HA -0.113 4.207 4.320 -0.000 0.000 0.207 152 K C 2.042 178.538 176.600 -0.172 0.000 1.049 152 K CA 1.290 57.493 56.287 -0.141 0.000 0.931 152 K CB -0.298 32.120 32.500 -0.136 0.000 0.714 152 K HN 0.213 nan 8.250 nan 0.000 0.440 153 A N 0.259 122.917 122.820 -0.271 0.000 1.873 153 A HA -0.134 4.186 4.320 -0.000 0.000 0.215 153 A C 1.920 179.337 177.584 -0.278 0.000 1.186 153 A CA 1.129 53.009 52.037 -0.262 0.000 0.616 153 A CB -0.815 18.000 19.000 -0.307 0.000 0.823 153 A HN 0.365 nan 8.150 nan 0.000 0.442 154 Y N 0.211 120.218 120.300 -0.489 0.000 2.145 154 Y HA -0.161 4.389 4.550 -0.000 0.000 0.286 154 Y C 3.180 178.687 175.900 -0.655 0.000 1.145 154 Y CA 0.841 58.474 58.100 -0.777 0.000 1.148 154 Y CB -1.056 36.525 38.460 -1.465 0.000 0.981 154 Y HN 0.345 nan 8.280 nan 0.000 0.507 155 S N -0.394 115.138 115.700 -0.280 0.000 2.359 155 S HA -0.287 4.183 4.470 -0.000 0.000 0.223 155 S C 2.161 176.811 174.600 0.084 0.000 1.039 155 S CA 1.787 60.005 58.200 0.030 0.000 1.042 155 S CB -0.382 62.873 63.200 0.091 0.000 0.915 155 S HN 0.610 nan 8.310 nan 0.000 0.439 156 E N 0.134 120.347 120.200 0.021 0.000 2.077 156 E HA -0.133 4.217 4.350 -0.000 0.000 0.193 156 E C 2.161 178.804 176.600 0.072 0.000 0.989 156 E CA 1.028 57.456 56.400 0.047 0.000 0.800 156 E CB -0.369 29.344 29.700 0.021 0.000 0.746 156 E HN 0.589 nan 8.360 nan 0.000 0.452 157 A N 0.767 123.619 122.820 0.053 0.000 1.933 157 A HA -0.234 4.086 4.320 -0.000 0.000 0.218 157 A C 2.111 179.773 177.584 0.131 0.000 1.175 157 A CA 1.675 53.761 52.037 0.082 0.000 0.628 157 A CB -0.856 18.182 19.000 0.064 0.000 0.814 157 A HN 0.475 nan 8.150 nan 0.000 0.444 158 H N -0.383 118.723 119.070 0.060 0.000 2.357 158 H HA -0.091 4.465 4.556 -0.000 0.000 0.301 158 H C 2.271 177.655 175.328 0.093 0.000 1.082 158 H CA 1.727 57.850 56.048 0.125 0.000 1.342 158 H CB 0.293 30.217 29.762 0.270 0.000 1.389 158 H HN 0.523 nan 8.280 nan 0.000 0.511 159 E N 0.500 120.765 120.200 0.108 0.000 2.070 159 E HA -0.171 4.179 4.350 -0.000 0.000 0.197 159 E C 2.488 179.067 176.600 -0.035 0.000 1.004 159 E CA 1.207 57.621 56.400 0.023 0.000 0.805 159 E CB -0.413 29.327 29.700 0.066 0.000 0.744 159 E HN 0.560 nan 8.360 nan 0.000 0.451 160 I N 1.334 121.921 120.570 0.028 0.000 2.226 160 I HA -0.247 3.923 4.170 -0.000 0.000 0.245 160 I C 2.792 178.901 176.117 -0.012 0.000 1.100 160 I CA 1.632 62.971 61.300 0.065 0.000 1.374 160 I CB -0.430 37.660 38.000 0.150 0.000 1.057 160 I HN 0.301 nan 8.210 nan 0.000 0.413 161 S N 0.357 116.037 115.700 -0.033 0.000 2.383 161 S HA -0.172 4.298 4.470 -0.000 0.000 0.227 161 S C 2.212 176.724 174.600 -0.146 0.000 1.026 161 S CA 1.110 59.269 58.200 -0.068 0.000 0.981 161 S CB -0.393 62.792 63.200 -0.025 0.000 0.818 161 S HN 0.206 nan 8.310 nan 0.000 0.472 162 K N 0.930 121.193 120.400 -0.228 0.000 2.063 162 K HA 0.024 4.344 4.320 -0.000 0.000 0.208 162 K C 2.317 178.776 176.600 -0.235 0.000 1.048 162 K CA 1.632 57.775 56.287 -0.239 0.000 0.928 162 K CB -0.785 31.553 32.500 -0.271 0.000 0.713 162 K HN 0.692 nan 8.250 nan 0.000 0.442 163 E N -1.518 118.486 120.200 -0.327 0.000 2.230 163 E HA -0.057 4.293 4.350 -0.000 0.000 0.192 163 E C 1.102 177.267 176.600 -0.726 0.000 0.987 163 E CA 0.948 57.020 56.400 -0.546 0.000 0.841 163 E CB 0.141 29.426 29.700 -0.692 0.000 0.783 163 E HN 0.648 nan 8.360 nan 0.000 0.481 164 H N -2.109 116.791 119.070 -0.284 0.000 3.360 164 H HA 0.287 4.843 4.556 -0.000 0.000 0.262 164 H C -0.057 175.150 175.328 -0.200 0.000 1.149 164 H CA -0.200 55.629 56.048 -0.366 0.000 1.181 164 H CB 0.897 30.137 29.762 -0.869 0.000 1.564 164 H HN -0.080 nan 8.280 nan 0.000 0.565 165 M N 0.872 120.430 119.600 -0.069 0.000 2.535 165 M HA 0.298 4.778 4.480 -0.000 0.000 0.314 165 M C -0.704 175.590 176.300 -0.011 0.000 1.153 165 M CA -0.710 54.561 55.300 -0.048 0.000 0.924 165 M CB 2.784 35.318 32.600 -0.110 0.000 1.710 165 M HN 0.052 nan 8.290 nan 0.000 0.451 166 Q N 1.871 121.700 119.800 0.048 0.000 2.364 166 Q HA 0.106 4.446 4.340 -0.000 0.000 0.267 166 Q C -1.615 174.427 176.000 0.070 0.000 0.999 166 Q CA -1.449 54.388 55.803 0.056 0.000 0.886 166 Q CB 0.555 29.342 28.738 0.080 0.000 1.243 166 Q HN 0.318 nan 8.270 nan 0.000 0.415 167 P HA -0.207 nan 4.420 nan 0.000 0.218 167 P C 0.995 178.333 177.300 0.062 0.000 1.146 167 P CA 1.554 64.676 63.100 0.037 0.000 0.820 167 P CB 0.089 31.793 31.700 0.006 0.000 0.778 168 T N -6.265 108.330 114.554 0.067 0.000 3.107 168 T HA -0.036 4.314 4.350 -0.000 0.000 0.249 168 T C 0.839 175.597 174.700 0.096 0.000 1.096 168 T CA -0.110 62.029 62.100 0.064 0.000 1.012 168 T CB -0.856 68.034 68.868 0.038 0.000 0.977 168 T HN 0.117 nan 8.240 nan 0.000 0.527 169 H N 2.963 122.061 119.070 0.046 0.000 2.848 169 H HA 0.183 4.739 4.556 -0.000 0.000 0.317 169 H C -1.843 173.528 175.328 0.071 0.000 1.046 169 H CA -1.944 54.138 56.048 0.058 0.000 1.470 169 H CB 1.560 31.356 29.762 0.056 0.000 1.483 169 H HN -0.013 nan 8.280 nan 0.000 0.548 170 P HA -0.210 nan 4.420 nan 0.000 0.217 170 P C 1.659 179.108 177.300 0.249 0.000 1.158 170 P CA 1.580 64.735 63.100 0.093 0.000 0.887 170 P CB 0.211 31.894 31.700 -0.027 0.000 0.792 171 I N -1.393 119.459 120.570 0.470 0.000 2.315 171 I HA -0.217 3.953 4.170 -0.000 0.000 0.248 171 I C 2.711 178.962 176.117 0.222 0.000 1.117 171 I CA 1.201 62.700 61.300 0.331 0.000 1.404 171 I CB -0.376 37.828 38.000 0.340 0.000 1.071 171 I HN -0.137 nan 8.210 nan 0.000 0.419 172 R N 1.391 122.030 120.500 0.231 0.000 2.075 172 R HA -0.138 4.202 4.340 -0.000 0.000 0.232 172 R C 2.270 178.669 176.300 0.166 0.000 1.126 172 R CA 1.392 57.584 56.100 0.154 0.000 0.963 172 R CB -0.193 30.177 30.300 0.117 0.000 0.858 172 R HN 0.278 nan 8.270 nan 0.000 0.435 173 L N -0.287 121.039 121.223 0.170 0.000 2.056 173 L HA -0.029 4.311 4.340 -0.000 0.000 0.207 173 L C 2.600 179.552 176.870 0.137 0.000 1.078 173 L CA 1.410 56.340 54.840 0.149 0.000 0.749 173 L CB -0.719 41.421 42.059 0.134 0.000 0.901 173 L HN 0.474 nan 8.230 nan 0.000 0.433 174 G N 0.145 109.022 108.800 0.130 0.000 2.422 174 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.218 174 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.218 174 G C 1.595 176.549 174.900 0.089 0.000 1.146 174 G CA 0.895 46.056 45.100 0.102 0.000 0.769 174 G HN 0.253 nan 8.290 nan 0.000 0.547 175 L N 1.225 122.513 121.223 0.108 0.000 2.027 175 L HA 0.195 4.535 4.340 -0.000 0.000 0.206 175 L C 3.026 179.964 176.870 0.113 0.000 1.074 175 L CA 2.304 57.205 54.840 0.101 0.000 0.745 175 L CB -0.704 41.442 42.059 0.146 0.000 0.898 175 L HN 0.196 nan 8.230 nan 0.000 0.433 176 A N -0.480 122.445 122.820 0.175 0.000 1.908 176 A HA -0.208 4.112 4.320 -0.000 0.000 0.218 176 A C 2.259 179.922 177.584 0.132 0.000 1.181 176 A CA 1.992 54.137 52.037 0.180 0.000 0.627 176 A CB -1.073 18.046 19.000 0.199 0.000 0.818 176 A HN 0.519 nan 8.150 nan 0.000 0.445 177 L N 0.369 121.664 121.223 0.120 0.000 1.970 177 L HA -0.214 4.126 4.340 -0.000 0.000 0.212 177 L C 1.977 178.908 176.870 0.101 0.000 1.071 177 L CA 2.531 57.440 54.840 0.115 0.000 0.751 177 L CB -0.709 41.404 42.059 0.090 0.000 0.889 177 L HN 0.358 nan 8.230 nan 0.000 0.432 178 N N -1.716 117.007 118.700 0.039 0.000 2.188 178 N HA -0.226 4.514 4.740 -0.000 0.000 0.184 178 N C 1.799 177.192 175.510 -0.194 0.000 1.018 178 N CA 1.210 54.249 53.050 -0.018 0.000 0.858 178 N CB -0.561 37.929 38.487 0.004 0.000 0.989 178 N HN 0.410 nan 8.380 nan 0.000 0.426 179 Y N 2.003 121.960 120.300 -0.572 0.000 2.181 179 Y HA -0.143 4.407 4.550 -0.000 0.000 0.288 179 Y C 2.488 178.210 175.900 -0.296 0.000 1.146 179 Y CA 1.306 58.929 58.100 -0.795 0.000 1.164 179 Y CB -0.848 37.233 38.460 -0.631 0.000 0.982 179 Y HN 0.146 nan 8.280 nan 0.000 0.515 180 S N -1.145 114.583 115.700 0.046 0.000 2.383 180 S HA -0.133 4.337 4.470 -0.000 0.000 0.227 180 S C 2.200 176.884 174.600 0.140 0.000 1.026 180 S CA 1.286 59.560 58.200 0.124 0.000 0.981 180 S CB -1.144 62.190 63.200 0.223 0.000 0.818 180 S HN 0.153 nan 8.310 nan 0.000 0.472 181 V N 1.504 121.572 119.914 0.258 0.000 2.332 181 V HA -0.127 3.993 4.120 -0.000 0.000 0.248 181 V C 2.130 178.329 176.094 0.174 0.000 1.055 181 V CA 2.091 64.568 62.300 0.296 0.000 1.038 181 V CB -1.091 30.907 31.823 0.292 0.000 0.651 181 V HN 0.562 nan 8.190 nan 0.000 0.450 182 F N 0.228 120.177 119.950 -0.001 0.000 2.095 182 F HA -0.253 4.274 4.527 -0.000 0.000 0.298 182 F C 2.237 178.028 175.800 -0.015 0.000 1.104 182 F CA 1.799 59.798 58.000 -0.002 0.000 1.232 182 F CB -0.558 38.438 39.000 -0.008 0.000 0.987 182 F HN 0.182 nan 8.300 nan 0.000 0.475 183 Y N -1.448 118.747 120.300 -0.175 0.000 2.181 183 Y HA -0.281 4.269 4.550 -0.000 0.000 0.288 183 Y C 2.918 178.585 175.900 -0.389 0.000 1.146 183 Y CA 1.956 59.845 58.100 -0.352 0.000 1.164 183 Y CB -1.713 36.570 38.460 -0.296 0.000 0.982 183 Y HN 0.210 nan 8.280 nan 0.000 0.515 184 Y N 0.217 120.378 120.300 -0.232 0.000 2.153 184 Y HA -0.114 4.436 4.550 -0.000 0.000 0.289 184 Y C 2.165 177.960 175.900 -0.174 0.000 1.127 184 Y CA 1.765 59.650 58.100 -0.357 0.000 1.131 184 Y CB -0.285 37.747 38.460 -0.712 0.000 0.995 184 Y HN 0.315 nan 8.280 nan 0.000 0.505 185 E N -1.068 119.088 120.200 -0.073 0.000 2.190 185 E HA -0.057 4.293 4.350 -0.000 0.000 0.191 185 E C 1.996 178.560 176.600 -0.059 0.000 0.978 185 E CA 1.108 57.504 56.400 -0.007 0.000 0.839 185 E CB 0.119 29.871 29.700 0.087 0.000 0.787 185 E HN 0.499 nan 8.360 nan 0.000 0.473 186 I N 0.767 121.235 120.570 -0.170 0.000 2.729 186 I HA -0.059 4.111 4.170 -0.000 0.000 0.256 186 I C 2.047 177.997 176.117 -0.278 0.000 1.115 186 I CA 0.739 61.909 61.300 -0.216 0.000 1.446 186 I CB -0.700 37.139 38.000 -0.269 0.000 1.176 186 I HN -0.000 nan 8.210 nan 0.000 0.446 187 Q N 0.663 120.214 119.800 -0.415 0.000 2.425 187 Q HA -0.010 4.330 4.340 -0.000 0.000 0.204 187 Q C 0.143 176.047 176.000 -0.159 0.000 0.933 187 Q CA -0.048 55.590 55.803 -0.275 0.000 0.939 187 Q CB -0.400 28.177 28.738 -0.269 0.000 1.044 187 Q HN 0.475 nan 8.270 nan 0.000 0.513 188 N N 0.504 119.109 118.700 -0.159 0.000 2.714 188 N HA -0.219 4.521 4.740 -0.000 0.000 0.252 188 N C -1.112 174.313 175.510 -0.142 0.000 1.014 188 N CA 0.734 53.706 53.050 -0.129 0.000 0.735 188 N CB -0.727 37.710 38.487 -0.084 0.000 0.924 188 N HN 0.288 nan 8.380 nan 0.000 0.540 189 A N 0.545 123.260 122.820 -0.176 0.000 2.923 189 A HA 0.475 4.795 4.320 -0.000 0.000 0.343 189 A C -1.127 176.287 177.584 -0.283 0.000 1.199 189 A CA -0.945 50.969 52.037 -0.205 0.000 0.878 189 A CB 0.824 19.703 19.000 -0.203 0.000 1.104 189 A HN 0.291 nan 8.150 nan 0.000 0.483 190 P HA -0.122 nan 4.420 nan 0.000 0.217 190 P C 1.457 178.576 177.300 -0.302 0.000 1.150 190 P CA 2.028 64.917 63.100 -0.352 0.000 0.832 190 P CB 0.268 31.823 31.700 -0.241 0.000 0.787 191 E N 0.403 120.465 120.200 -0.230 0.000 2.031 191 E HA -0.251 4.099 4.350 -0.000 0.000 0.193 191 E C 2.438 178.896 176.600 -0.237 0.000 0.994 191 E CA 2.429 58.716 56.400 -0.189 0.000 0.800 191 E CB -2.000 27.600 29.700 -0.167 0.000 0.752 191 E HN 0.389 nan 8.360 nan 0.000 0.447 192 Q N -0.097 119.486 119.800 -0.363 0.000 2.135 192 Q HA 0.192 4.532 4.340 -0.000 0.000 0.204 192 Q C 2.723 178.417 176.000 -0.511 0.000 0.981 192 Q CA 2.859 58.335 55.803 -0.546 0.000 0.856 192 Q CB -1.067 27.130 28.738 -0.902 0.000 0.902 192 Q HN 1.083 nan 8.270 nan 0.000 0.425 193 A N 0.139 122.696 122.820 -0.438 0.000 1.865 193 A HA -0.175 4.145 4.320 -0.000 0.000 0.217 193 A C 2.657 180.114 177.584 -0.212 0.000 1.191 193 A CA 1.693 53.514 52.037 -0.360 0.000 0.623 193 A CB -1.173 17.375 19.000 -0.752 0.000 0.826 193 A HN 0.790 nan 8.150 nan 0.000 0.444 194 C N -1.630 117.563 119.300 -0.178 0.000 2.429 194 C HA -0.107 4.353 4.460 -0.000 0.000 0.277 194 C C 2.622 177.652 174.990 0.067 0.000 1.262 194 C CA 1.043 60.088 59.018 0.045 0.000 1.733 194 C CB -1.599 26.171 27.740 0.049 0.000 2.010 194 C HN 0.737 nan 8.230 nan 0.000 0.483 195 H N 0.087 119.107 119.070 -0.084 0.000 2.319 195 H HA -0.182 4.374 4.556 -0.000 0.000 0.299 195 H C 2.197 177.506 175.328 -0.032 0.000 1.092 195 H CA 2.023 58.031 56.048 -0.067 0.000 1.302 195 H CB -0.283 29.400 29.762 -0.132 0.000 1.373 195 H HN 0.357 nan 8.280 nan 0.000 0.497 196 L N 0.808 122.018 121.223 -0.021 0.000 2.027 196 L HA -0.078 4.262 4.340 -0.000 0.000 0.206 196 L C 2.842 179.734 176.870 0.036 0.000 1.074 196 L CA 1.877 56.697 54.840 -0.033 0.000 0.745 196 L CB -0.814 41.211 42.059 -0.057 0.000 0.898 196 L HN 0.313 nan 8.230 nan 0.000 0.433 197 A N -0.858 122.025 122.820 0.105 0.000 1.902 197 A HA -0.253 4.067 4.320 -0.000 0.000 0.217 197 A C 2.428 180.095 177.584 0.140 0.000 1.181 197 A CA 1.948 54.083 52.037 0.164 0.000 0.623 197 A CB -0.582 18.586 19.000 0.280 0.000 0.818 197 A HN 0.455 nan 8.150 nan 0.000 0.443 198 K N -0.894 119.563 120.400 0.096 0.000 2.002 198 K HA -0.141 4.179 4.320 -0.000 0.000 0.209 198 K C 2.101 178.758 176.600 0.095 0.000 1.048 198 K CA 1.933 58.279 56.287 0.099 0.000 0.930 198 K CB -0.370 32.155 32.500 0.043 0.000 0.714 198 K HN 0.454 nan 8.250 nan 0.000 0.438 199 T N 0.818 115.352 114.554 -0.033 0.000 2.684 199 T HA -0.157 4.193 4.350 -0.000 0.000 0.267 199 T C 1.874 176.597 174.700 0.037 0.000 1.036 199 T CA 1.459 63.525 62.100 -0.057 0.000 1.148 199 T CB -0.364 68.396 68.868 -0.180 0.000 0.863 199 T HN 0.418 nan 8.240 nan 0.000 0.436 200 A N 0.998 123.871 122.820 0.089 0.000 1.902 200 A HA -0.051 4.269 4.320 -0.000 0.000 0.217 200 A C 2.034 179.703 177.584 0.141 0.000 1.181 200 A CA 1.497 53.608 52.037 0.124 0.000 0.623 200 A CB -0.970 18.127 19.000 0.161 0.000 0.818 200 A HN 0.482 nan 8.150 nan 0.000 0.443 201 F N 1.247 121.214 119.950 0.030 0.000 2.075 201 F HA -0.167 4.360 4.527 -0.000 0.000 0.297 201 F C 1.841 177.651 175.800 0.016 0.000 1.113 201 F CA 2.056 60.071 58.000 0.025 0.000 1.218 201 F CB -0.354 38.659 39.000 0.022 0.000 0.984 201 F HN 0.228 nan 8.300 nan 0.000 0.472 202 D N 0.586 120.984 120.400 -0.003 0.000 2.106 202 D HA -0.203 4.437 4.640 -0.000 0.000 0.191 202 D C 1.900 178.118 176.300 -0.137 0.000 0.997 202 D CA 1.850 55.789 54.000 -0.101 0.000 0.834 202 D CB -0.602 40.202 40.800 0.006 0.000 0.956 202 D HN 0.328 nan 8.370 nan 0.000 0.448 203 D N 0.076 120.435 120.400 -0.068 0.000 2.117 203 D HA -0.079 4.561 4.640 -0.000 0.000 0.197 203 D C 1.975 178.230 176.300 -0.074 0.000 0.987 203 D CA 1.310 55.278 54.000 -0.054 0.000 0.829 203 D CB -0.378 40.412 40.800 -0.016 0.000 0.961 203 D HN 0.166 nan 8.370 nan 0.000 0.460 204 A N 0.377 123.143 122.820 -0.090 0.000 1.933 204 A HA -0.124 4.196 4.320 -0.000 0.000 0.218 204 A C 2.326 179.816 177.584 -0.156 0.000 1.175 204 A CA 0.839 52.821 52.037 -0.093 0.000 0.628 204 A CB -0.655 18.309 19.000 -0.060 0.000 0.814 204 A HN 0.191 nan 8.150 nan 0.000 0.444 205 I N -0.195 120.207 120.570 -0.280 0.000 2.179 205 I HA -0.268 3.902 4.170 -0.000 0.000 0.242 205 I C 2.963 178.987 176.117 -0.156 0.000 1.088 205 I CA 1.091 62.223 61.300 -0.281 0.000 1.357 205 I CB -0.313 37.444 38.000 -0.405 0.000 1.051 205 I HN 0.332 nan 8.210 nan 0.000 0.409 206 A N -0.058 122.685 122.820 -0.128 0.000 1.940 206 A HA -0.189 4.131 4.320 -0.000 0.000 0.219 206 A C 1.807 179.354 177.584 -0.061 0.000 1.176 206 A CA 1.617 53.606 52.037 -0.079 0.000 0.631 206 A CB -0.413 18.549 19.000 -0.062 0.000 0.814 206 A HN 0.483 nan 8.150 nan 0.000 0.446 207 E N -0.468 119.696 120.200 -0.060 0.000 2.511 207 E HA 0.176 4.526 4.350 -0.000 0.000 0.214 207 E C 0.304 176.880 176.600 -0.040 0.000 1.062 207 E CA -0.433 55.943 56.400 -0.040 0.000 1.213 207 E CB 0.308 29.993 29.700 -0.026 0.000 1.214 207 E HN 0.310 nan 8.360 nan 0.000 0.441 208 L N 2.160 123.350 121.223 -0.056 0.000 2.191 208 L HA -0.179 4.161 4.340 -0.000 0.000 0.212 208 L C 1.936 178.778 176.870 -0.047 0.000 1.103 208 L CA 1.777 56.584 54.840 -0.055 0.000 0.769 208 L CB -0.399 41.618 42.059 -0.070 0.000 0.908 208 L HN 0.278 nan 8.230 nan 0.000 0.438 209 D N -2.167 118.206 120.400 -0.045 0.000 2.310 209 D HA -0.155 4.485 4.640 -0.000 0.000 0.212 209 D C 1.468 177.750 176.300 -0.030 0.000 0.965 209 D CA 1.255 55.229 54.000 -0.044 0.000 0.879 209 D CB -0.693 40.085 40.800 -0.037 0.000 0.921 209 D HN 0.445 nan 8.370 nan 0.000 0.510 210 T N -1.463 113.081 114.554 -0.017 0.000 3.219 210 T HA 0.192 4.541 4.350 -0.000 0.000 0.249 210 T C 1.038 175.744 174.700 0.010 0.000 1.099 210 T CA -0.483 61.617 62.100 0.000 0.000 0.988 210 T CB -0.537 68.337 68.868 0.009 0.000 0.999 210 T HN 0.062 nan 8.240 nan 0.000 0.550 211 L N 2.260 123.483 121.223 0.001 0.000 2.418 211 L HA 0.411 4.751 4.340 -0.000 0.000 0.274 211 L C 0.912 177.800 176.870 0.030 0.000 1.135 211 L CA -0.175 54.680 54.840 0.025 0.000 0.870 211 L CB -0.261 41.809 42.059 0.019 0.000 1.154 211 L HN 0.493 nan 8.230 nan 0.000 0.462 212 N N 0.793 119.530 118.700 0.062 0.000 2.430 212 N HA 0.186 4.926 4.740 -0.000 0.000 0.292 212 N C 0.771 176.362 175.510 0.136 0.000 1.051 212 N CA -0.471 52.618 53.050 0.066 0.000 0.917 212 N CB 1.148 39.659 38.487 0.040 0.000 1.164 212 N HN 0.593 nan 8.380 nan 0.000 0.484 213 E N -0.548 119.742 120.200 0.151 0.000 2.253 213 E HA -0.188 4.162 4.350 -0.000 0.000 0.202 213 E C 1.150 177.827 176.600 0.127 0.000 1.014 213 E CA 1.826 58.367 56.400 0.234 0.000 0.823 213 E CB -0.555 29.234 29.700 0.149 0.000 0.736 213 E HN 0.859 nan 8.360 nan 0.000 0.478 214 D N -1.152 119.287 120.400 0.065 0.000 2.363 214 D HA 0.021 4.661 4.640 -0.000 0.000 0.220 214 D C 1.649 177.939 176.300 -0.017 0.000 0.994 214 D CA 0.840 54.848 54.000 0.013 0.000 0.890 214 D CB 0.125 40.929 40.800 0.008 0.000 0.906 214 D HN 0.593 nan 8.370 nan 0.000 0.530 215 S N -1.599 114.102 115.700 0.000 0.000 2.800 215 S HA 0.040 4.510 4.470 -0.000 0.000 0.266 215 S C 1.409 176.018 174.600 0.015 0.000 1.029 215 S CA -0.448 57.731 58.200 -0.035 0.000 1.302 215 S CB -0.936 62.206 63.200 -0.096 0.000 1.212 215 S HN 0.604 nan 8.310 nan 0.000 0.683 216 Y N 3.411 123.696 120.300 -0.026 0.000 2.089 216 Y HA 0.043 4.593 4.550 -0.000 0.000 0.282 216 Y C 2.039 177.936 175.900 -0.005 0.000 1.139 216 Y CA 1.510 59.601 58.100 -0.015 0.000 1.123 216 Y CB -0.488 37.966 38.460 -0.011 0.000 0.980 216 Y HN -0.018 nan 8.280 nan 0.000 0.493 217 K N 0.874 120.944 120.400 -0.550 0.000 2.044 217 K HA -0.214 4.106 4.320 -0.000 0.000 0.210 217 K C 1.484 178.010 176.600 -0.124 0.000 1.049 217 K CA 2.128 58.189 56.287 -0.377 0.000 0.927 217 K CB -0.761 31.475 32.500 -0.439 0.000 0.713 217 K HN 0.550 nan 8.250 nan 0.000 0.443 218 D N 0.353 120.695 120.400 -0.096 0.000 2.104 218 D HA -0.109 4.531 4.640 -0.000 0.000 0.194 218 D C 1.980 178.283 176.300 0.005 0.000 0.994 218 D CA 1.499 55.478 54.000 -0.035 0.000 0.830 218 D CB -0.112 40.667 40.800 -0.036 0.000 0.959 218 D HN 0.054 nan 8.370 nan 0.000 0.452 219 S N -0.441 115.271 115.700 0.019 0.000 2.371 219 S HA -0.137 4.333 4.470 -0.000 0.000 0.224 219 S C 2.232 176.879 174.600 0.078 0.000 1.029 219 S CA 1.543 59.773 58.200 0.051 0.000 0.978 219 S CB -0.530 62.703 63.200 0.054 0.000 0.833 219 S HN 0.531 nan 8.310 nan 0.000 0.466 220 T N 0.923 115.529 114.554 0.087 0.000 2.812 220 T HA 0.053 4.403 4.350 -0.000 0.000 0.264 220 T C 1.767 176.518 174.700 0.086 0.000 1.042 220 T CA 0.705 62.870 62.100 0.107 0.000 1.140 220 T CB -0.657 68.290 68.868 0.133 0.000 0.870 220 T HN 0.133 nan 8.240 nan 0.000 0.445 221 L N 1.062 122.314 121.223 0.049 0.000 1.963 221 L HA -0.049 4.291 4.340 -0.000 0.000 0.220 221 L C 2.623 179.521 176.870 0.047 0.000 1.076 221 L CA 1.896 56.756 54.840 0.034 0.000 0.772 221 L CB -0.549 41.517 42.059 0.012 0.000 0.892 221 L HN 0.296 nan 8.230 nan 0.000 0.435 222 I N -1.437 119.167 120.570 0.057 0.000 2.264 222 I HA -0.380 3.790 4.170 -0.000 0.000 0.248 222 I C 2.452 178.625 176.117 0.093 0.000 1.111 222 I CA 1.588 62.929 61.300 0.069 0.000 1.382 222 I CB -0.318 37.731 38.000 0.081 0.000 1.060 222 I HN 0.344 nan 8.210 nan 0.000 0.418 223 M N -0.349 119.331 119.600 0.133 0.000 2.159 223 M HA -0.262 4.218 4.480 -0.000 0.000 0.263 223 M C 2.337 178.731 176.300 0.158 0.000 1.063 223 M CA 1.839 57.279 55.300 0.233 0.000 1.110 223 M CB -0.345 32.432 32.600 0.295 0.000 1.374 223 M HN 0.244 nan 8.290 nan 0.000 0.411 224 Q N 0.140 119.993 119.800 0.088 0.000 2.119 224 Q HA -0.090 4.250 4.340 -0.000 0.000 0.201 224 Q C 2.035 178.005 176.000 -0.049 0.000 0.972 224 Q CA 1.131 56.942 55.803 0.014 0.000 0.847 224 Q CB -0.090 28.659 28.738 0.019 0.000 0.903 224 Q HN 0.531 nan 8.270 nan 0.000 0.433 225 L N 0.105 121.312 121.223 -0.027 0.000 2.046 225 L HA -0.216 4.124 4.340 -0.000 0.000 0.208 225 L C 2.251 179.058 176.870 -0.105 0.000 1.077 225 L CA 0.919 55.723 54.840 -0.060 0.000 0.747 225 L CB -0.449 41.597 42.059 -0.022 0.000 0.896 225 L HN 0.268 nan 8.230 nan 0.000 0.432 226 L N -0.386 120.802 121.223 -0.059 0.000 2.012 226 L HA -0.249 4.091 4.340 -0.000 0.000 0.210 226 L C 2.873 179.610 176.870 -0.222 0.000 1.073 226 L CA 1.452 56.248 54.840 -0.074 0.000 0.748 226 L CB -0.395 41.694 42.059 0.050 0.000 0.891 226 L HN 0.222 nan 8.230 nan 0.000 0.431 227 R N -0.187 120.113 120.500 -0.334 0.000 2.115 227 R HA -0.153 4.187 4.340 -0.000 0.000 0.230 227 R C 1.896 178.017 176.300 -0.298 0.000 1.111 227 R CA 1.386 57.226 56.100 -0.434 0.000 0.976 227 R CB -0.079 29.856 30.300 -0.609 0.000 0.870 227 R HN 0.333 nan 8.270 nan 0.000 0.445 228 D N 0.373 120.626 120.400 -0.245 0.000 2.104 228 D HA -0.160 4.480 4.640 -0.000 0.000 0.194 228 D C 1.427 177.518 176.300 -0.347 0.000 0.994 228 D CA 1.174 55.034 54.000 -0.233 0.000 0.830 228 D CB -0.406 40.290 40.800 -0.174 0.000 0.959 228 D HN 0.224 nan 8.370 nan 0.000 0.452 229 N N 0.627 119.045 118.700 -0.470 0.000 2.104 229 N HA -0.120 4.620 4.740 -0.000 0.000 0.190 229 N C 2.070 176.991 175.510 -0.982 0.000 1.024 229 N CA 0.381 52.870 53.050 -0.935 0.000 0.853 229 N CB -0.612 37.220 38.487 -1.093 0.000 1.008 229 N HN 0.197 nan 8.380 nan 0.000 0.424 230 L N 0.561 121.508 121.223 -0.461 0.000 2.046 230 L HA -0.175 4.165 4.340 -0.000 0.000 0.208 230 L C 2.077 178.881 176.870 -0.110 0.000 1.077 230 L CA 1.223 55.986 54.840 -0.128 0.000 0.747 230 L CB -0.550 41.446 42.059 -0.105 0.000 0.896 230 L HN 0.203 nan 8.230 nan 0.000 0.432 231 T N -0.239 114.206 114.554 -0.182 0.000 2.708 231 T HA -0.201 4.149 4.350 -0.000 0.000 0.266 231 T C 2.133 176.765 174.700 -0.113 0.000 1.037 231 T CA 1.897 63.923 62.100 -0.124 0.000 1.146 231 T CB -0.736 68.053 68.868 -0.131 0.000 0.865 231 T HN 0.347 nan 8.240 nan 0.000 0.435 232 L N 0.490 121.585 121.223 -0.213 0.000 2.012 232 L HA 0.001 4.341 4.340 -0.000 0.000 0.210 232 L C 2.548 179.392 176.870 -0.043 0.000 1.073 232 L CA 1.874 56.601 54.840 -0.187 0.000 0.748 232 L CB -1.935 39.929 42.059 -0.325 0.000 0.891 232 L HN 0.533 nan 8.230 nan 0.000 0.431 233 W N 0.618 121.904 121.300 -0.024 0.000 2.595 233 W HA 0.167 4.827 4.660 0.000 0.000 0.257 233 W C 1.405 177.911 176.519 -0.022 0.000 1.267 233 W CA 1.263 58.596 57.345 -0.021 0.000 1.300 233 W CB -0.858 28.589 29.460 -0.021 0.000 1.120 233 W HN 0.630 nan 8.180 nan 0.000 0.618 234 T N 0.000 114.655 114.554 0.169 0.000 3.816 234 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 234 T CA 0.000 62.156 62.100 0.094 0.000 1.349 234 T CB 0.000 68.911 68.868 0.072 0.000 0.612 234 T HN 0.000 nan 8.240 nan 0.000 0.658