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 2c74_1_A DATA FIRST_RESID 2 DATA SEQUENCE GDREQLLQRA RLAEQAERYD DMASAMKAVT ELNEPLSNED RNLLSVAYKN DATA SEQUENCE VVGARRSSWR VISSIEQKTM ADGNEKKLEK VKAYREKIEK ELETVCNDVL DATA SEQUENCE SLLDKFLIKN CNDFQYESKV FYLKMKGDYY RYLAEVASGE KKNSVVEASE DATA SEQUENCE AAYKEAFEIS KEQMQPTHPI RLGLALNFSV FYYEIQNAPE QACLLAKQAF DATA SEQUENCE DDAIAELDTL NEDSYKDSTL IMQLLRDNLT LWTSD 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.953 3.960 -0.012 0.000 0.244 2 G C 0.000 174.892 174.900 -0.013 0.000 0.946 2 G CA 0.000 45.093 45.100 -0.011 0.000 0.502 3 D N -0.412 119.979 120.400 -0.015 0.000 2.116 3 D HA -0.173 4.460 4.640 -0.012 0.000 0.193 3 D C 2.152 178.440 176.300 -0.021 0.000 0.998 3 D CA 2.046 56.035 54.000 -0.018 0.000 0.836 3 D CB -0.193 40.594 40.800 -0.021 0.000 0.951 3 D HN 0.631 nan 8.370 nan 0.000 0.449 4 R N -0.251 120.235 120.500 -0.022 0.000 2.090 4 R HA -0.077 4.256 4.340 -0.012 0.000 0.228 4 R C 2.487 178.776 176.300 -0.018 0.000 1.110 4 R CA 1.488 57.573 56.100 -0.024 0.000 0.973 4 R CB 0.002 30.286 30.300 -0.026 0.000 0.869 4 R HN 0.403 nan 8.270 nan 0.000 0.440 5 E N -0.316 119.875 120.200 -0.014 0.000 2.216 5 E HA -0.121 4.222 4.350 -0.012 0.000 0.192 5 E C 2.223 178.817 176.600 -0.011 0.000 0.988 5 E CA 1.147 57.541 56.400 -0.011 0.000 0.834 5 E CB -0.210 29.484 29.700 -0.009 0.000 0.772 5 E HN 0.735 nan 8.360 nan 0.000 0.479 6 Q N 0.484 120.277 119.800 -0.012 0.000 2.096 6 Q HA -0.054 4.279 4.340 -0.012 0.000 0.204 6 Q C 2.290 178.282 176.000 -0.013 0.000 0.982 6 Q CA 1.882 57.678 55.803 -0.012 0.000 0.850 6 Q CB -0.851 27.880 28.738 -0.012 0.000 0.901 6 Q HN 0.539 nan 8.270 nan 0.000 0.422 7 L N -0.578 120.636 121.223 -0.015 0.000 2.072 7 L HA -0.071 4.262 4.340 -0.012 0.000 0.205 7 L C 2.746 179.610 176.870 -0.010 0.000 1.079 7 L CA 0.973 55.805 54.840 -0.015 0.000 0.752 7 L CB -0.338 41.710 42.059 -0.019 0.000 0.906 7 L HN 0.355 nan 8.230 nan 0.000 0.436 8 L N -0.528 120.690 121.223 -0.009 0.000 2.083 8 L HA -0.252 4.081 4.340 -0.012 0.000 0.209 8 L C 2.994 179.862 176.870 -0.003 0.000 1.083 8 L CA 1.304 56.142 54.840 -0.003 0.000 0.752 8 L CB -0.609 41.448 42.059 -0.002 0.000 0.899 8 L HN 0.280 nan 8.230 nan 0.000 0.433 9 Q N 0.438 120.234 119.800 -0.006 0.000 2.030 9 Q HA -0.305 4.028 4.340 -0.012 0.000 0.204 9 Q C 2.349 178.343 176.000 -0.010 0.000 0.986 9 Q CA 2.186 57.985 55.803 -0.007 0.000 0.843 9 Q CB -0.412 28.321 28.738 -0.008 0.000 0.904 9 Q HN 0.538 nan 8.270 nan 0.000 0.420 10 R N 0.609 121.102 120.500 -0.012 0.000 2.091 10 R HA -0.014 4.319 4.340 -0.012 0.000 0.238 10 R C 2.304 178.593 176.300 -0.018 0.000 1.136 10 R CA 2.409 58.499 56.100 -0.017 0.000 0.959 10 R CB -1.303 28.987 30.300 -0.017 0.000 0.856 10 R HN 0.502 nan 8.270 nan 0.000 0.437 11 A N 0.588 123.402 122.820 -0.010 0.000 1.908 11 A HA -0.157 4.156 4.320 -0.012 0.000 0.218 11 A C 2.282 179.866 177.584 -0.001 0.000 1.181 11 A CA 1.762 53.796 52.037 -0.004 0.000 0.627 11 A CB -0.514 18.491 19.000 0.009 0.000 0.818 11 A HN 0.435 nan 8.150 nan 0.000 0.445 12 R N -0.716 119.785 120.500 0.001 0.000 2.092 12 R HA 0.001 4.334 4.340 -0.012 0.000 0.231 12 R C 2.079 178.372 176.300 -0.012 0.000 1.119 12 R CA 1.294 57.396 56.100 0.004 0.000 0.970 12 R CB -0.466 29.837 30.300 0.006 0.000 0.864 12 R HN 0.527 nan 8.270 nan 0.000 0.440 13 L N 0.033 121.244 121.223 -0.021 0.000 2.017 13 L HA -0.171 4.162 4.340 -0.012 0.000 0.208 13 L C 2.687 179.521 176.870 -0.060 0.000 1.073 13 L CA 1.329 56.149 54.840 -0.034 0.000 0.745 13 L CB -0.629 41.412 42.059 -0.030 0.000 0.894 13 L HN 0.240 nan 8.230 nan 0.000 0.432 14 A N -0.267 122.512 122.820 -0.068 0.000 1.908 14 A HA -0.279 4.034 4.320 -0.012 0.000 0.218 14 A C 2.263 179.732 177.584 -0.193 0.000 1.181 14 A CA 1.985 53.951 52.037 -0.118 0.000 0.627 14 A CB -0.558 18.384 19.000 -0.096 0.000 0.818 14 A HN 0.495 nan 8.150 nan 0.000 0.445 15 E N -0.348 119.787 120.200 -0.108 0.000 2.038 15 E HA -0.276 4.067 4.350 -0.012 0.000 0.195 15 E C 2.189 178.725 176.600 -0.108 0.000 1.000 15 E CA 1.589 57.944 56.400 -0.076 0.000 0.803 15 E CB -0.186 29.549 29.700 0.059 0.000 0.750 15 E HN 0.770 nan 8.360 nan 0.000 0.448 16 Q N -0.528 119.234 119.800 -0.064 0.000 2.170 16 Q HA -0.095 4.237 4.340 -0.012 0.000 0.203 16 Q C 1.826 177.776 176.000 -0.084 0.000 0.976 16 Q CA 1.198 56.972 55.803 -0.049 0.000 0.858 16 Q CB -0.002 28.719 28.738 -0.029 0.000 0.907 16 Q HN 0.283 nan 8.270 nan 0.000 0.433 17 A N 0.423 123.168 122.820 -0.126 0.000 2.251 17 A HA 0.002 4.314 4.320 -0.012 0.000 0.209 17 A C 0.152 177.613 177.584 -0.205 0.000 1.187 17 A CA 0.142 52.099 52.037 -0.132 0.000 0.823 17 A CB 0.002 18.935 19.000 -0.111 0.000 0.846 17 A HN 0.386 nan 8.150 nan 0.000 0.486 18 E N -1.194 118.795 120.200 -0.352 0.000 2.389 18 E HA -0.193 4.150 4.350 -0.012 0.000 0.243 18 E C -0.226 176.025 176.600 -0.582 0.000 1.154 18 E CA 0.444 56.494 56.400 -0.584 0.000 0.723 18 E CB -1.196 28.375 29.700 -0.215 0.000 1.261 18 E HN 0.663 nan 8.360 nan 0.000 0.390 19 R N 0.528 120.696 120.500 -0.553 0.000 3.050 19 R HA 0.163 4.496 4.340 -0.012 0.000 0.275 19 R C 0.053 176.198 176.300 -0.258 0.000 1.373 19 R CA -0.320 55.600 56.100 -0.299 0.000 1.612 19 R CB 0.268 30.464 30.300 -0.172 0.000 1.218 19 R HN 0.172 nan 8.270 nan 0.000 0.621 20 Y N -0.011 120.267 120.300 -0.036 0.000 2.373 20 Y HA -0.134 4.415 4.550 -0.001 0.000 0.293 20 Y C 1.289 177.131 175.900 -0.097 0.000 1.129 20 Y CA 1.087 59.151 58.100 -0.060 0.000 1.226 20 Y CB 0.140 38.573 38.460 -0.045 0.000 1.000 20 Y HN 0.389 nan 8.280 nan 0.000 0.549 21 D N -0.320 120.106 120.400 0.045 0.000 2.178 21 D HA -0.155 4.478 4.640 -0.012 0.000 0.202 21 D C 1.477 177.752 176.300 -0.041 0.000 0.974 21 D CA 1.493 55.485 54.000 -0.013 0.000 0.841 21 D CB -0.074 40.730 40.800 0.006 0.000 0.953 21 D HN 0.226 nan 8.370 nan 0.000 0.478 22 D N -0.412 119.964 120.400 -0.040 0.000 2.183 22 D HA -0.059 4.574 4.640 -0.012 0.000 0.203 22 D C 1.818 178.088 176.300 -0.049 0.000 0.969 22 D CA 0.376 54.349 54.000 -0.044 0.000 0.842 22 D CB -0.124 40.647 40.800 -0.050 0.000 0.957 22 D HN 0.184 nan 8.370 nan 0.000 0.484 23 M N 0.290 119.862 119.600 -0.047 0.000 2.132 23 M HA -0.135 4.338 4.480 -0.012 0.000 0.263 23 M C 1.950 178.204 176.300 -0.077 0.000 1.065 23 M CA 1.308 56.591 55.300 -0.028 0.000 1.122 23 M CB 0.106 32.736 32.600 0.049 0.000 1.365 23 M HN 0.003 nan 8.290 nan 0.000 0.411 24 A N -0.489 122.224 122.820 -0.178 0.000 1.898 24 A HA -0.126 4.187 4.320 -0.012 0.000 0.216 24 A C 2.091 179.578 177.584 -0.162 0.000 1.181 24 A CA 2.054 53.853 52.037 -0.396 0.000 0.620 24 A CB -0.835 17.725 19.000 -0.734 0.000 0.819 24 A HN 0.586 nan 8.150 nan 0.000 0.442 25 S N 0.322 115.974 115.700 -0.080 0.000 2.370 25 S HA -0.091 4.372 4.470 -0.012 0.000 0.226 25 S C 2.254 176.851 174.600 -0.005 0.000 1.033 25 S CA 1.298 59.489 58.200 -0.015 0.000 1.011 25 S CB -0.490 62.702 63.200 -0.013 0.000 0.852 25 S HN 0.801 nan 8.310 nan 0.000 0.457 26 A N 1.704 124.513 122.820 -0.018 0.000 1.898 26 A HA 0.001 4.313 4.320 -0.012 0.000 0.216 26 A C 2.078 179.663 177.584 0.001 0.000 1.181 26 A CA 1.322 53.352 52.037 -0.011 0.000 0.620 26 A CB -0.484 18.507 19.000 -0.015 0.000 0.819 26 A HN 0.343 nan 8.150 nan 0.000 0.442 27 M N -0.264 119.345 119.600 0.015 0.000 2.229 27 M HA -0.028 4.445 4.480 -0.012 0.000 0.264 27 M C 1.917 178.262 176.300 0.074 0.000 1.063 27 M CA 1.387 56.718 55.300 0.051 0.000 1.114 27 M CB -1.168 31.488 32.600 0.093 0.000 1.387 27 M HN 0.524 nan 8.290 nan 0.000 0.420 28 K N 0.222 120.685 120.400 0.106 0.000 2.026 28 K HA -0.097 4.216 4.320 -0.012 0.000 0.208 28 K C 1.963 178.561 176.600 -0.004 0.000 1.048 28 K CA 1.566 57.912 56.287 0.099 0.000 0.929 28 K CB 0.007 32.594 32.500 0.146 0.000 0.713 28 K HN 0.236 nan 8.250 nan 0.000 0.439 29 A N 0.523 123.335 122.820 -0.013 0.000 1.898 29 A HA -0.099 4.214 4.320 -0.012 0.000 0.216 29 A C 2.226 179.756 177.584 -0.089 0.000 1.181 29 A CA 1.481 53.488 52.037 -0.050 0.000 0.620 29 A CB -0.623 18.358 19.000 -0.031 0.000 0.819 29 A HN 0.169 nan 8.150 nan 0.000 0.442 30 V N -0.164 119.712 119.914 -0.064 0.000 2.332 30 V HA -0.260 3.853 4.120 -0.012 0.000 0.248 30 V C 2.764 178.778 176.094 -0.133 0.000 1.055 30 V CA 2.570 64.825 62.300 -0.075 0.000 1.038 30 V CB -1.225 30.578 31.823 -0.034 0.000 0.651 30 V HN 0.617 nan 8.190 nan 0.000 0.450 31 T N -0.582 113.883 114.554 -0.147 0.000 2.746 31 T HA -0.194 4.149 4.350 -0.012 0.000 0.267 31 T C 1.705 176.057 174.700 -0.580 0.000 1.039 31 T CA 1.481 63.433 62.100 -0.246 0.000 1.142 31 T CB -0.289 68.492 68.868 -0.144 0.000 0.866 31 T HN 0.576 nan 8.240 nan 0.000 0.444 32 E N 0.690 120.542 120.200 -0.580 0.000 2.463 32 E HA 0.005 4.347 4.350 -0.012 0.000 0.201 32 E C 1.641 177.903 176.600 -0.564 0.000 1.045 32 E CA 0.273 56.177 56.400 -0.826 0.000 0.872 32 E CB -0.285 29.216 29.700 -0.332 0.000 0.797 32 E HN 0.473 nan 8.360 nan 0.000 0.538 33 L N 0.360 121.362 121.223 -0.370 0.000 2.551 33 L HA -0.057 4.275 4.340 -0.012 0.000 0.228 33 L C 0.782 177.528 176.870 -0.206 0.000 1.153 33 L CA 0.082 54.789 54.840 -0.221 0.000 0.851 33 L CB -0.370 41.605 42.059 -0.140 0.000 0.959 33 L HN 0.204 nan 8.230 nan 0.000 0.451 34 N N 0.524 119.027 118.700 -0.329 0.000 2.741 34 N HA -0.217 4.516 4.740 -0.012 0.000 0.251 34 N C -0.128 175.348 175.510 -0.057 0.000 1.112 34 N CA 0.831 53.795 53.050 -0.143 0.000 0.750 34 N CB -0.669 37.822 38.487 0.007 0.000 1.119 34 N HN 0.512 nan 8.380 nan 0.000 0.561 35 E N -0.285 119.866 120.200 -0.081 0.000 2.249 35 E HA 0.499 4.841 4.350 -0.012 0.000 0.263 35 E C -2.215 174.368 176.600 -0.028 0.000 0.950 35 E CA -1.846 54.530 56.400 -0.039 0.000 0.827 35 E CB 1.070 30.748 29.700 -0.037 0.000 1.220 35 E HN 0.159 nan 8.360 nan 0.000 0.411 36 P HA 0.155 nan 4.420 nan 0.000 0.274 36 P C -0.823 176.491 177.300 0.023 0.000 1.231 36 P CA -0.092 63.022 63.100 0.023 0.000 0.790 36 P CB 0.649 32.370 31.700 0.036 0.000 0.951 37 L N 1.145 122.402 121.223 0.056 0.000 2.309 37 L HA 0.306 4.639 4.340 -0.012 0.000 0.282 37 L C 1.313 178.191 176.870 0.014 0.000 1.036 37 L CA -0.725 54.139 54.840 0.040 0.000 0.806 37 L CB 1.347 43.453 42.059 0.079 0.000 1.220 37 L HN 0.499 nan 8.230 nan 0.000 0.429 38 S N 1.311 117.004 115.700 -0.011 0.000 2.617 38 S HA 0.072 4.535 4.470 -0.012 0.000 0.259 38 S C 0.874 175.424 174.600 -0.084 0.000 1.301 38 S CA -0.375 57.805 58.200 -0.034 0.000 0.984 38 S CB 0.710 63.898 63.200 -0.021 0.000 0.954 38 S HN 0.652 nan 8.310 nan 0.000 0.572 39 N N 1.255 119.895 118.700 -0.099 0.000 2.060 39 N HA -0.165 4.568 4.740 -0.012 0.000 0.195 39 N C 1.720 177.168 175.510 -0.102 0.000 1.028 39 N CA 2.248 55.214 53.050 -0.140 0.000 0.861 39 N CB -0.444 37.996 38.487 -0.077 0.000 1.029 39 N HN 0.802 nan 8.380 nan 0.000 0.428 40 E N -0.068 120.103 120.200 -0.048 0.000 2.051 40 E HA -0.144 4.199 4.350 -0.012 0.000 0.192 40 E C 1.195 177.788 176.600 -0.012 0.000 0.991 40 E CA 1.171 57.560 56.400 -0.019 0.000 0.799 40 E CB -0.080 29.617 29.700 -0.005 0.000 0.748 40 E HN 0.413 nan 8.360 nan 0.000 0.449 41 D N 0.629 121.019 120.400 -0.017 0.000 2.097 41 D HA -0.179 4.454 4.640 -0.012 0.000 0.195 41 D C 1.931 178.239 176.300 0.013 0.000 0.989 41 D CA 0.914 54.916 54.000 0.003 0.000 0.827 41 D CB -0.314 40.487 40.800 0.002 0.000 0.966 41 D HN 0.060 nan 8.370 nan 0.000 0.456 42 R N 0.671 121.146 120.500 -0.040 0.000 2.127 42 R HA -0.105 4.228 4.340 -0.012 0.000 0.238 42 R C 1.590 177.881 176.300 -0.016 0.000 1.134 42 R CA 1.017 57.068 56.100 -0.081 0.000 0.975 42 R CB 0.045 30.114 30.300 -0.384 0.000 0.865 42 R HN 0.098 nan 8.270 nan 0.000 0.447 43 N N 0.626 119.317 118.700 -0.015 0.000 2.331 43 N HA -0.106 4.626 4.740 -0.012 0.000 0.180 43 N C 1.805 177.396 175.510 0.135 0.000 1.019 43 N CA 0.821 53.936 53.050 0.109 0.000 0.881 43 N CB -0.068 38.466 38.487 0.079 0.000 0.972 43 N HN 0.284 nan 8.380 nan 0.000 0.435 44 L N 0.214 121.496 121.223 0.098 0.000 2.056 44 L HA -0.102 4.231 4.340 -0.012 0.000 0.207 44 L C 2.274 179.225 176.870 0.135 0.000 1.078 44 L CA 0.566 55.467 54.840 0.102 0.000 0.749 44 L CB -0.385 41.716 42.059 0.070 0.000 0.901 44 L HN 0.110 nan 8.230 nan 0.000 0.433 45 L N -0.552 120.769 121.223 0.164 0.000 2.017 45 L HA -0.227 4.106 4.340 -0.012 0.000 0.208 45 L C 2.799 179.853 176.870 0.307 0.000 1.073 45 L CA 2.071 57.053 54.840 0.237 0.000 0.745 45 L CB -0.442 41.765 42.059 0.247 0.000 0.894 45 L HN 0.204 nan 8.230 nan 0.000 0.432 46 S N -1.560 114.330 115.700 0.316 0.000 2.368 46 S HA -0.136 4.327 4.470 -0.012 0.000 0.224 46 S C 1.963 176.713 174.600 0.249 0.000 1.029 46 S CA 1.393 59.796 58.200 0.338 0.000 0.988 46 S CB -0.428 63.032 63.200 0.434 0.000 0.838 46 S HN 0.291 nan 8.310 nan 0.000 0.462 47 V N 2.310 122.333 119.914 0.182 0.000 2.343 47 V HA -0.121 3.992 4.120 -0.012 0.000 0.247 47 V C 2.955 179.069 176.094 0.033 0.000 1.051 47 V CA 1.719 64.076 62.300 0.095 0.000 1.036 47 V CB -1.467 30.414 31.823 0.096 0.000 0.654 47 V HN 0.637 nan 8.190 nan 0.000 0.451 48 A N -0.767 122.100 122.820 0.077 0.000 1.859 48 A HA -0.274 4.039 4.320 -0.012 0.000 0.217 48 A C 2.069 179.601 177.584 -0.087 0.000 1.198 48 A CA 2.337 54.372 52.037 -0.003 0.000 0.629 48 A CB -0.918 18.029 19.000 -0.089 0.000 0.830 48 A HN 0.566 nan 8.150 nan 0.000 0.446 49 Y N -0.159 120.191 120.300 0.084 0.000 2.314 49 Y HA -0.091 4.455 4.550 -0.007 0.000 0.293 49 Y C 2.360 178.355 175.900 0.158 0.000 1.129 49 Y CA 1.528 59.695 58.100 0.113 0.000 1.201 49 Y CB -0.160 38.341 38.460 0.068 0.000 0.999 49 Y HN 0.364 nan 8.280 nan 0.000 0.541 50 K N 0.490 121.047 120.400 0.261 0.000 2.044 50 K HA -0.228 4.085 4.320 -0.012 0.000 0.210 50 K C 1.649 178.218 176.600 -0.052 0.000 1.049 50 K CA 1.906 58.265 56.287 0.120 0.000 0.927 50 K CB -0.195 32.349 32.500 0.074 0.000 0.713 50 K HN 0.346 nan 8.250 nan 0.000 0.443 51 N N 0.233 118.822 118.700 -0.185 0.000 2.216 51 N HA -0.114 4.619 4.740 -0.012 0.000 0.183 51 N C 1.932 177.351 175.510 -0.152 0.000 1.017 51 N CA 1.139 53.984 53.050 -0.341 0.000 0.861 51 N CB -0.021 37.850 38.487 -1.025 0.000 0.986 51 N HN 0.024 nan 8.380 nan 0.000 0.428 52 V N 1.232 121.109 119.914 -0.061 0.000 2.220 52 V HA -0.167 3.946 4.120 -0.012 0.000 0.246 52 V C 2.410 178.515 176.094 0.019 0.000 1.049 52 V CA 1.378 63.689 62.300 0.018 0.000 1.003 52 V CB -0.686 31.158 31.823 0.035 0.000 0.634 52 V HN 0.086 nan 8.190 nan 0.000 0.444 53 V N 0.696 120.638 119.914 0.046 0.000 2.594 53 V HA -0.139 3.973 4.120 -0.012 0.000 0.253 53 V C 2.391 178.396 176.094 -0.149 0.000 1.069 53 V CA 2.167 64.454 62.300 -0.023 0.000 1.082 53 V CB -0.614 31.218 31.823 0.015 0.000 0.680 53 V HN 0.612 nan 8.190 nan 0.000 0.469 54 G N -0.745 107.963 108.800 -0.153 0.000 2.418 54 G HA2 -0.217 3.735 3.960 -0.012 0.000 0.217 54 G HA3 -0.217 3.735 3.960 -0.012 0.000 0.217 54 G C 1.763 176.616 174.900 -0.079 0.000 1.158 54 G CA 0.959 45.966 45.100 -0.155 0.000 0.771 54 G HN 0.691 nan 8.290 nan 0.000 0.545 55 A N 0.902 123.697 122.820 -0.043 0.000 1.902 55 A HA -0.031 4.282 4.320 -0.012 0.000 0.217 55 A C 2.515 180.105 177.584 0.009 0.000 1.181 55 A CA 1.677 53.713 52.037 -0.002 0.000 0.623 55 A CB -0.285 18.729 19.000 0.024 0.000 0.818 55 A HN 0.228 nan 8.150 nan 0.000 0.443 56 R N -0.006 120.495 120.500 0.001 0.000 2.096 56 R HA -0.062 4.271 4.340 -0.012 0.000 0.235 56 R C 2.118 178.447 176.300 0.047 0.000 1.127 56 R CA 1.588 57.699 56.100 0.019 0.000 0.968 56 R CB -0.780 29.525 30.300 0.008 0.000 0.861 56 R HN 0.618 nan 8.270 nan 0.000 0.440 57 R N 0.195 120.689 120.500 -0.010 0.000 2.075 57 R HA -0.025 4.308 4.340 -0.012 0.000 0.232 57 R C 2.460 178.829 176.300 0.114 0.000 1.126 57 R CA 1.492 57.606 56.100 0.023 0.000 0.963 57 R CB -0.462 29.772 30.300 -0.110 0.000 0.858 57 R HN 0.186 nan 8.270 nan 0.000 0.435 58 S N 0.318 116.048 115.700 0.050 0.000 2.370 58 S HA -0.174 4.289 4.470 -0.012 0.000 0.226 58 S C 1.927 176.573 174.600 0.076 0.000 1.033 58 S CA 1.944 60.179 58.200 0.059 0.000 1.011 58 S CB -0.136 63.081 63.200 0.029 0.000 0.852 58 S HN 0.278 nan 8.310 nan 0.000 0.457 59 S N -0.122 115.622 115.700 0.073 0.000 2.355 59 S HA -0.075 4.388 4.470 -0.012 0.000 0.222 59 S C 1.218 175.852 174.600 0.057 0.000 1.031 59 S CA 1.152 59.382 58.200 0.049 0.000 0.993 59 S CB -0.685 62.527 63.200 0.021 0.000 0.859 59 S HN 0.806 nan 8.310 nan 0.000 0.453 60 W N 2.858 124.120 121.300 -0.064 0.000 2.335 60 W HA -0.136 4.516 4.660 -0.013 0.000 0.311 60 W C 2.330 178.832 176.519 -0.029 0.000 1.213 60 W CA 1.408 58.718 57.345 -0.059 0.000 1.274 60 W CB -0.258 29.172 29.460 -0.049 0.000 1.148 60 W HN 0.120 nan 8.180 nan 0.000 0.498 61 R N -0.491 120.144 120.500 0.225 0.000 2.103 61 R HA -0.209 4.124 4.340 -0.012 0.000 0.242 61 R C 1.927 178.171 176.300 -0.092 0.000 1.142 61 R CA 2.136 58.276 56.100 0.066 0.000 0.960 61 R CB -1.048 29.344 30.300 0.152 0.000 0.858 61 R HN 0.201 nan 8.270 nan 0.000 0.439 62 V N 0.981 120.863 119.914 -0.054 0.000 2.379 62 V HA -0.199 3.914 4.120 -0.012 0.000 0.245 62 V C 2.191 178.228 176.094 -0.095 0.000 1.044 62 V CA 1.332 63.603 62.300 -0.049 0.000 1.036 62 V CB -0.306 31.514 31.823 -0.005 0.000 0.664 62 V HN 0.240 nan 8.190 nan 0.000 0.453 63 I N -0.037 120.443 120.570 -0.149 0.000 2.406 63 I HA -0.110 4.053 4.170 -0.012 0.000 0.249 63 I C 2.665 178.622 176.117 -0.268 0.000 1.122 63 I CA 1.605 62.811 61.300 -0.158 0.000 1.431 63 I CB -1.312 36.590 38.000 -0.162 0.000 1.087 63 I HN 0.356 nan 8.210 nan 0.000 0.424 64 S N 0.165 115.569 115.700 -0.493 0.000 2.368 64 S HA -0.191 4.272 4.470 -0.012 0.000 0.225 64 S C 2.367 176.789 174.600 -0.297 0.000 1.030 64 S CA 2.080 59.936 58.200 -0.574 0.000 0.999 64 S CB -0.207 62.322 63.200 -1.119 0.000 0.844 64 S HN 0.440 nan 8.310 nan 0.000 0.459 65 S N 0.442 116.012 115.700 -0.218 0.000 2.368 65 S HA 0.002 4.465 4.470 -0.012 0.000 0.225 65 S C 1.770 176.319 174.600 -0.085 0.000 1.030 65 S CA 1.305 59.437 58.200 -0.115 0.000 0.999 65 S CB -0.540 62.617 63.200 -0.073 0.000 0.844 65 S HN 0.611 nan 8.310 nan 0.000 0.459 66 I N 1.300 121.820 120.570 -0.084 0.000 2.179 66 I HA -0.159 4.004 4.170 -0.012 0.000 0.242 66 I C 2.625 178.709 176.117 -0.055 0.000 1.088 66 I CA 1.639 62.907 61.300 -0.053 0.000 1.357 66 I CB -0.452 37.527 38.000 -0.035 0.000 1.051 66 I HN 0.451 nan 8.210 nan 0.000 0.409 67 E N 0.664 120.816 120.200 -0.080 0.000 2.070 67 E HA -0.302 4.041 4.350 -0.012 0.000 0.197 67 E C 2.222 178.789 176.600 -0.055 0.000 1.004 67 E CA 1.515 57.873 56.400 -0.070 0.000 0.805 67 E CB 0.103 29.740 29.700 -0.105 0.000 0.744 67 E HN 0.411 nan 8.360 nan 0.000 0.451 68 Q N -0.208 119.554 119.800 -0.064 0.000 2.084 68 Q HA -0.168 4.165 4.340 -0.012 0.000 0.202 68 Q C 2.423 178.406 176.000 -0.028 0.000 0.978 68 Q CA 2.211 57.989 55.803 -0.042 0.000 0.844 68 Q CB -0.792 27.921 28.738 -0.042 0.000 0.898 68 Q HN 0.387 nan 8.270 nan 0.000 0.426 69 K N 0.754 121.137 120.400 -0.029 0.000 2.097 69 K HA -0.091 4.222 4.320 -0.012 0.000 0.206 69 K C 2.195 178.785 176.600 -0.016 0.000 1.049 69 K CA 1.870 58.145 56.287 -0.019 0.000 0.933 69 K CB -1.309 31.180 32.500 -0.018 0.000 0.717 69 K HN 0.381 nan 8.250 nan 0.000 0.442 70 T N 0.306 114.849 114.554 -0.019 0.000 2.857 70 T HA -0.026 4.317 4.350 -0.012 0.000 0.266 70 T C 2.068 176.761 174.700 -0.012 0.000 1.048 70 T CA 1.402 63.493 62.100 -0.015 0.000 1.139 70 T CB -0.184 68.675 68.868 -0.016 0.000 0.874 70 T HN 0.532 nan 8.240 nan 0.000 0.455 71 M N 1.609 121.200 119.600 -0.014 0.000 2.086 71 M HA -0.001 4.472 4.480 -0.012 0.000 0.261 71 M C 2.435 178.730 176.300 -0.007 0.000 1.067 71 M CA 1.798 57.092 55.300 -0.010 0.000 1.116 71 M CB -0.359 32.235 32.600 -0.011 0.000 1.348 71 M HN 0.225 nan 8.290 nan 0.000 0.407 72 A N 0.037 122.852 122.820 -0.009 0.000 1.978 72 A HA -0.207 4.106 4.320 -0.012 0.000 0.220 72 A C 1.595 179.175 177.584 -0.005 0.000 1.170 72 A CA 2.214 54.247 52.037 -0.006 0.000 0.636 72 A CB -1.037 17.959 19.000 -0.007 0.000 0.810 72 A HN 0.635 nan 8.150 nan 0.000 0.448 73 D N -1.218 119.178 120.400 -0.006 0.000 2.347 73 D HA 0.214 4.846 4.640 -0.012 0.000 0.215 73 D C 1.428 177.726 176.300 -0.004 0.000 0.976 73 D CA 1.169 55.166 54.000 -0.005 0.000 0.884 73 D CB -0.257 40.540 40.800 -0.006 0.000 0.915 73 D HN 0.627 nan 8.370 nan 0.000 0.526 74 G N 1.323 110.120 108.800 -0.004 0.000 2.160 74 G HA2 -0.308 3.645 3.960 -0.012 0.000 0.251 74 G HA3 -0.308 3.645 3.960 -0.012 0.000 0.251 74 G C 0.226 175.124 174.900 -0.003 0.000 1.008 74 G CA -0.040 45.058 45.100 -0.003 0.000 0.724 74 G HN 0.303 nan 8.290 nan 0.000 0.514 75 N N 0.725 119.422 118.700 -0.004 0.000 2.602 75 N HA 0.306 5.039 4.740 -0.012 0.000 0.238 75 N C 1.283 176.791 175.510 -0.003 0.000 1.084 75 N CA -0.032 53.015 53.050 -0.004 0.000 0.952 75 N CB 0.360 38.844 38.487 -0.005 0.000 1.244 75 N HN 0.564 nan 8.380 nan 0.000 0.512 76 E N 2.207 122.406 120.200 -0.002 0.000 2.028 76 E HA -0.220 4.123 4.350 -0.012 0.000 0.191 76 E C 1.890 178.490 176.600 0.000 0.000 0.988 76 E CA 1.809 58.209 56.400 -0.000 0.000 0.799 76 E CB 0.158 29.859 29.700 0.001 0.000 0.755 76 E HN 0.680 nan 8.360 nan 0.000 0.447 77 K N 1.804 122.204 120.400 -0.001 0.000 2.032 77 K HA -0.224 4.089 4.320 -0.012 0.000 0.209 77 K C 1.793 178.392 176.600 -0.002 0.000 1.048 77 K CA 1.968 58.255 56.287 -0.001 0.000 0.927 77 K CB -0.679 31.819 32.500 -0.002 0.000 0.712 77 K HN 0.056 nan 8.250 nan 0.000 0.441 78 K N -0.289 120.109 120.400 -0.004 0.000 2.057 78 K HA -0.049 4.264 4.320 -0.012 0.000 0.206 78 K C 2.214 178.812 176.600 -0.002 0.000 1.050 78 K CA 1.276 57.560 56.287 -0.005 0.000 0.935 78 K CB -0.235 32.261 32.500 -0.007 0.000 0.715 78 K HN 0.212 nan 8.250 nan 0.000 0.439 79 L N 2.494 123.716 121.223 -0.002 0.000 2.079 79 L HA -0.204 4.128 4.340 -0.012 0.000 0.210 79 L C 2.216 179.089 176.870 0.006 0.000 1.081 79 L CA 2.062 56.901 54.840 -0.000 0.000 0.752 79 L CB -0.540 41.518 42.059 -0.002 0.000 0.896 79 L HN 0.384 nan 8.230 nan 0.000 0.433 80 E N -0.850 119.355 120.200 0.008 0.000 2.204 80 E HA -0.249 4.094 4.350 -0.012 0.000 0.194 80 E C 1.840 178.451 176.600 0.020 0.000 0.989 80 E CA 1.216 57.624 56.400 0.014 0.000 0.824 80 E CB -0.311 29.396 29.700 0.012 0.000 0.756 80 E HN 0.568 nan 8.360 nan 0.000 0.477 81 K N 0.841 121.249 120.400 0.014 0.000 2.044 81 K HA -0.012 4.301 4.320 -0.012 0.000 0.204 81 K C 2.322 178.944 176.600 0.037 0.000 1.049 81 K CA 1.098 57.394 56.287 0.015 0.000 0.945 81 K CB -0.032 32.465 32.500 -0.005 0.000 0.724 81 K HN -0.031 nan 8.250 nan 0.000 0.440 82 V N 2.380 122.312 119.914 0.030 0.000 2.255 82 V HA -0.289 3.824 4.120 -0.012 0.000 0.247 82 V C 2.445 178.575 176.094 0.059 0.000 1.051 82 V CA 1.840 64.170 62.300 0.049 0.000 1.018 82 V CB -0.420 31.411 31.823 0.013 0.000 0.641 82 V HN 0.345 nan 8.190 nan 0.000 0.445 83 K N 0.197 120.616 120.400 0.031 0.000 2.074 83 K HA -0.238 4.075 4.320 -0.012 0.000 0.209 83 K C 2.149 178.785 176.600 0.059 0.000 1.048 83 K CA 1.752 58.056 56.287 0.029 0.000 0.926 83 K CB -0.387 32.127 32.500 0.023 0.000 0.713 83 K HN 0.433 nan 8.250 nan 0.000 0.444 84 A N 0.281 123.147 122.820 0.075 0.000 1.908 84 A HA -0.211 4.102 4.320 -0.012 0.000 0.218 84 A C 2.098 179.776 177.584 0.156 0.000 1.181 84 A CA 1.546 53.641 52.037 0.096 0.000 0.627 84 A CB -0.912 18.138 19.000 0.083 0.000 0.818 84 A HN 0.573 nan 8.150 nan 0.000 0.445 85 Y N 0.124 120.429 120.300 0.008 0.000 2.184 85 Y HA -0.100 4.442 4.550 -0.012 0.000 0.290 85 Y C 2.533 178.445 175.900 0.019 0.000 1.129 85 Y CA 1.625 59.732 58.100 0.012 0.000 1.144 85 Y CB -0.404 38.055 38.460 -0.002 0.000 0.995 85 Y HN 0.241 nan 8.280 nan 0.000 0.513 86 R N 1.034 121.538 120.500 0.008 0.000 2.117 86 R HA -0.197 4.136 4.340 -0.012 0.000 0.243 86 R C 1.895 178.207 176.300 0.020 0.000 1.143 86 R CA 2.025 58.064 56.100 -0.101 0.000 0.968 86 R CB -0.308 29.905 30.300 -0.145 0.000 0.863 86 R HN 0.543 nan 8.270 nan 0.000 0.444 87 E N -0.019 120.217 120.200 0.060 0.000 2.107 87 E HA -0.174 4.169 4.350 -0.012 0.000 0.191 87 E C 1.996 178.641 176.600 0.075 0.000 0.982 87 E CA 0.943 57.400 56.400 0.095 0.000 0.809 87 E CB -0.021 29.729 29.700 0.083 0.000 0.756 87 E HN 0.297 nan 8.360 nan 0.000 0.459 88 K N 1.227 121.657 120.400 0.050 0.000 2.057 88 K HA -0.151 4.162 4.320 -0.012 0.000 0.207 88 K C 2.039 178.637 176.600 -0.004 0.000 1.049 88 K CA 1.077 57.388 56.287 0.040 0.000 0.931 88 K CB -0.080 32.475 32.500 0.092 0.000 0.714 88 K HN 0.056 nan 8.250 nan 0.000 0.440 89 I N 1.247 121.767 120.570 -0.083 0.000 2.226 89 I HA -0.239 3.924 4.170 -0.012 0.000 0.245 89 I C 2.522 178.686 176.117 0.078 0.000 1.100 89 I CA 1.349 62.618 61.300 -0.051 0.000 1.374 89 I CB -0.219 37.718 38.000 -0.105 0.000 1.057 89 I HN 0.363 nan 8.210 nan 0.000 0.413 90 E N 1.104 121.401 120.200 0.161 0.000 2.077 90 E HA -0.289 4.054 4.350 -0.012 0.000 0.193 90 E C 2.507 179.132 176.600 0.042 0.000 0.989 90 E CA 1.913 58.388 56.400 0.126 0.000 0.800 90 E CB -0.006 29.823 29.700 0.215 0.000 0.746 90 E HN 0.456 nan 8.360 nan 0.000 0.452 91 K N 1.143 121.572 120.400 0.049 0.000 2.057 91 K HA -0.211 4.102 4.320 -0.012 0.000 0.207 91 K C 1.713 178.330 176.600 0.028 0.000 1.049 91 K CA 1.723 58.031 56.287 0.035 0.000 0.931 91 K CB -0.796 31.728 32.500 0.040 0.000 0.714 91 K HN 0.266 nan 8.250 nan 0.000 0.440 92 E N 0.052 120.270 120.200 0.030 0.000 2.031 92 E HA -0.127 4.216 4.350 -0.012 0.000 0.193 92 E C 2.172 178.790 176.600 0.029 0.000 0.994 92 E CA 1.196 57.614 56.400 0.031 0.000 0.800 92 E CB -0.239 29.478 29.700 0.029 0.000 0.752 92 E HN 0.469 nan 8.360 nan 0.000 0.447 93 L N 1.321 122.552 121.223 0.013 0.000 1.990 93 L HA -0.266 4.067 4.340 -0.012 0.000 0.213 93 L C 2.291 179.162 176.870 0.002 0.000 1.072 93 L CA 1.647 56.482 54.840 -0.008 0.000 0.755 93 L CB -0.154 41.861 42.059 -0.073 0.000 0.889 93 L HN 0.153 nan 8.230 nan 0.000 0.432 94 E N -1.043 119.151 120.200 -0.011 0.000 2.118 94 E HA -0.215 4.128 4.350 -0.012 0.000 0.195 94 E C 1.933 178.539 176.600 0.010 0.000 0.992 94 E CA 1.810 58.207 56.400 -0.004 0.000 0.804 94 E CB -0.118 29.578 29.700 -0.006 0.000 0.741 94 E HN 0.557 nan 8.360 nan 0.000 0.458 95 T N 0.815 115.380 114.554 0.020 0.000 2.746 95 T HA -0.134 4.209 4.350 -0.012 0.000 0.267 95 T C 2.093 176.815 174.700 0.037 0.000 1.039 95 T CA 1.095 63.210 62.100 0.024 0.000 1.142 95 T CB -0.211 68.677 68.868 0.033 0.000 0.866 95 T HN -0.010 nan 8.240 nan 0.000 0.444 96 V N 0.811 120.767 119.914 0.069 0.000 2.407 96 V HA -0.200 3.913 4.120 -0.012 0.000 0.248 96 V C 2.765 178.903 176.094 0.073 0.000 1.055 96 V CA 1.298 63.671 62.300 0.121 0.000 1.049 96 V CB -0.772 31.162 31.823 0.185 0.000 0.662 96 V HN 0.618 nan 8.190 nan 0.000 0.455 97 C N 0.265 119.614 119.300 0.081 0.000 2.466 97 C HA -0.068 4.385 4.460 -0.012 0.000 0.278 97 C C 2.667 177.602 174.990 -0.091 0.000 1.288 97 C CA 0.674 59.745 59.018 0.089 0.000 1.722 97 C CB -1.269 26.529 27.740 0.097 0.000 2.017 97 C HN 0.634 nan 8.230 nan 0.000 0.488 98 N N 1.496 120.145 118.700 -0.085 0.000 2.188 98 N HA -0.105 4.628 4.740 -0.012 0.000 0.184 98 N C 1.095 176.519 175.510 -0.144 0.000 1.018 98 N CA 1.354 54.330 53.050 -0.123 0.000 0.858 98 N CB -0.557 37.890 38.487 -0.067 0.000 0.989 98 N HN 0.530 nan 8.380 nan 0.000 0.426 99 D N 0.760 121.089 120.400 -0.119 0.000 2.097 99 D HA -0.083 4.550 4.640 -0.012 0.000 0.195 99 D C 2.147 178.282 176.300 -0.275 0.000 0.989 99 D CA 0.553 54.476 54.000 -0.129 0.000 0.827 99 D CB -0.418 40.359 40.800 -0.038 0.000 0.966 99 D HN -0.025 nan 8.370 nan 0.000 0.456 100 V N 0.761 120.391 119.914 -0.473 0.000 2.287 100 V HA -0.222 3.890 4.120 -0.012 0.000 0.248 100 V C 2.600 178.416 176.094 -0.464 0.000 1.053 100 V CA 1.257 63.137 62.300 -0.699 0.000 1.027 100 V CB -0.481 30.671 31.823 -1.117 0.000 0.646 100 V HN 0.210 nan 8.190 nan 0.000 0.447 101 L N -0.251 120.738 121.223 -0.390 0.000 2.083 101 L HA -0.177 4.156 4.340 -0.012 0.000 0.209 101 L C 2.714 179.439 176.870 -0.242 0.000 1.083 101 L CA 1.804 56.442 54.840 -0.336 0.000 0.752 101 L CB -0.616 41.187 42.059 -0.427 0.000 0.899 101 L HN 0.384 nan 8.230 nan 0.000 0.433 102 S N 0.022 115.597 115.700 -0.209 0.000 2.368 102 S HA -0.154 4.309 4.470 -0.012 0.000 0.225 102 S C 1.992 176.490 174.600 -0.170 0.000 1.030 102 S CA 1.169 59.268 58.200 -0.168 0.000 0.999 102 S CB -0.167 62.958 63.200 -0.125 0.000 0.844 102 S HN 0.306 nan 8.310 nan 0.000 0.459 103 L N 0.733 121.876 121.223 -0.133 0.000 2.046 103 L HA -0.077 4.256 4.340 -0.012 0.000 0.208 103 L C 2.418 179.227 176.870 -0.102 0.000 1.077 103 L CA 1.072 55.901 54.840 -0.020 0.000 0.747 103 L CB -0.525 41.506 42.059 -0.046 0.000 0.896 103 L HN 0.345 nan 8.230 nan 0.000 0.432 104 L N -0.523 120.588 121.223 -0.187 0.000 2.083 104 L HA -0.235 4.097 4.340 -0.012 0.000 0.209 104 L C 1.929 178.690 176.870 -0.181 0.000 1.083 104 L CA 1.351 56.068 54.840 -0.206 0.000 0.752 104 L CB -0.444 41.510 42.059 -0.175 0.000 0.899 104 L HN 0.247 nan 8.230 nan 0.000 0.433 105 D N -0.452 119.841 120.400 -0.179 0.000 2.149 105 D HA -0.104 4.529 4.640 -0.012 0.000 0.206 105 D C 2.174 178.328 176.300 -0.242 0.000 0.967 105 D CA 0.832 54.728 54.000 -0.172 0.000 0.848 105 D CB 0.117 40.832 40.800 -0.140 0.000 0.998 105 D HN 0.104 nan 8.370 nan 0.000 0.474 106 K N -0.901 119.271 120.400 -0.379 0.000 2.211 106 K HA -0.036 4.277 4.320 -0.012 0.000 0.203 106 K C 0.897 177.047 176.600 -0.750 0.000 1.050 106 K CA 0.964 56.840 56.287 -0.686 0.000 0.945 106 K CB 0.167 32.015 32.500 -1.087 0.000 0.732 106 K HN 0.260 nan 8.250 nan 0.000 0.451 107 F N -1.402 118.466 119.950 -0.136 0.000 2.083 107 F HA 0.108 4.630 4.527 -0.010 0.000 0.259 107 F C 1.771 177.448 175.800 -0.205 0.000 0.953 107 F CA -0.537 57.377 58.000 -0.144 0.000 1.156 107 F CB -0.030 38.889 39.000 -0.136 0.000 1.297 107 F HN -0.244 nan 8.300 nan 0.000 0.733 108 L N 0.679 121.824 121.223 -0.129 0.000 2.023 108 L HA -0.113 4.220 4.340 -0.012 0.000 0.205 108 L C 2.149 178.782 176.870 -0.394 0.000 1.073 108 L CA 1.587 56.124 54.840 -0.504 0.000 0.745 108 L CB -0.544 40.860 42.059 -1.091 0.000 0.900 108 L HN 0.185 nan 8.230 nan 0.000 0.435 109 I N -0.303 120.116 120.570 -0.252 0.000 2.406 109 I HA -0.225 3.937 4.170 -0.012 0.000 0.249 109 I C 2.643 178.735 176.117 -0.042 0.000 1.122 109 I CA 0.908 62.174 61.300 -0.057 0.000 1.431 109 I CB -0.271 37.713 38.000 -0.027 0.000 1.087 109 I HN 0.235 nan 8.210 nan 0.000 0.424 110 K N 1.197 121.552 120.400 -0.074 0.000 2.103 110 K HA -0.184 4.129 4.320 -0.012 0.000 0.207 110 K C 1.201 177.775 176.600 -0.043 0.000 1.048 110 K CA 1.513 57.762 56.287 -0.063 0.000 0.930 110 K CB 0.024 32.472 32.500 -0.087 0.000 0.716 110 K HN 0.264 nan 8.250 nan 0.000 0.444 111 N N 0.116 118.799 118.700 -0.029 0.000 2.268 111 N HA 0.036 4.769 4.740 -0.012 0.000 0.204 111 N C -0.794 174.705 175.510 -0.018 0.000 1.124 111 N CA 0.070 53.110 53.050 -0.017 0.000 0.838 111 N CB -0.055 38.436 38.487 0.008 0.000 0.994 111 N HN 0.104 nan 8.380 nan 0.000 0.489 112 C N 2.161 121.452 119.300 -0.015 0.000 2.499 112 C HA 0.259 4.712 4.460 -0.012 0.000 0.386 112 C C 0.873 175.777 174.990 -0.143 0.000 1.293 112 C CA -1.216 57.783 59.018 -0.033 0.000 1.884 112 C CB -0.544 27.215 27.740 0.031 0.000 2.509 112 C HN 0.363 nan 8.230 nan 0.000 0.566 113 N N 2.141 120.681 118.700 -0.266 0.000 2.297 113 N HA -0.013 4.720 4.740 -0.012 0.000 0.232 113 N C 0.691 175.896 175.510 -0.509 0.000 1.311 113 N CA -0.026 52.706 53.050 -0.529 0.000 0.897 113 N CB 0.463 38.281 38.487 -1.115 0.000 1.137 113 N HN 0.631 nan 8.380 nan 0.000 0.449 114 D N -0.276 119.789 120.400 -0.559 0.000 2.178 114 D HA -0.088 4.545 4.640 -0.012 0.000 0.202 114 D C 1.254 177.261 176.300 -0.489 0.000 0.974 114 D CA 1.002 54.796 54.000 -0.344 0.000 0.841 114 D CB -0.072 40.627 40.800 -0.169 0.000 0.953 114 D HN 0.563 nan 8.370 nan 0.000 0.478 115 F N -0.297 119.395 119.950 -0.430 0.000 2.773 115 F HA 0.324 4.843 4.527 -0.013 0.000 0.304 115 F C 0.462 175.792 175.800 -0.785 0.000 1.129 115 F CA -0.276 57.223 58.000 -0.836 0.000 1.378 115 F CB -1.042 37.730 39.000 -0.379 0.000 1.095 115 F HN -0.227 nan 8.300 nan 0.000 0.565 116 Q N 0.646 120.204 119.800 -0.402 0.000 3.207 116 Q HA 0.084 4.417 4.340 -0.012 0.000 0.335 116 Q C 0.205 176.138 176.000 -0.112 0.000 1.374 116 Q CA -0.350 55.359 55.803 -0.156 0.000 1.023 116 Q CB -0.209 28.477 28.738 -0.086 0.000 1.576 116 Q HN 0.455 nan 8.270 nan 0.000 0.515 117 Y N 0.447 120.789 120.300 0.069 0.000 2.145 117 Y HA -0.270 4.272 4.550 -0.012 0.000 0.286 117 Y C 2.284 178.188 175.900 0.007 0.000 1.145 117 Y CA 1.375 59.495 58.100 0.034 0.000 1.148 117 Y CB -0.110 38.369 38.460 0.031 0.000 0.981 117 Y HN 0.455 nan 8.280 nan 0.000 0.507 118 E N 0.167 120.457 120.200 0.150 0.000 2.085 118 E HA -0.190 4.153 4.350 -0.012 0.000 0.194 118 E C 2.125 178.734 176.600 0.014 0.000 0.994 118 E CA 1.892 58.326 56.400 0.057 0.000 0.801 118 E CB -0.065 29.665 29.700 0.051 0.000 0.743 118 E HN 0.416 nan 8.360 nan 0.000 0.453 119 S N 0.502 116.185 115.700 -0.028 0.000 2.355 119 S HA -0.108 4.355 4.470 -0.012 0.000 0.222 119 S C 1.811 176.363 174.600 -0.080 0.000 1.031 119 S CA 1.002 59.107 58.200 -0.159 0.000 0.993 119 S CB -0.192 62.974 63.200 -0.058 0.000 0.859 119 S HN 0.206 nan 8.310 nan 0.000 0.453 120 K N 0.871 121.309 120.400 0.064 0.000 2.032 120 K HA -0.076 4.237 4.320 -0.012 0.000 0.209 120 K C 2.101 178.761 176.600 0.101 0.000 1.048 120 K CA 1.388 57.748 56.287 0.122 0.000 0.927 120 K CB -0.500 32.061 32.500 0.103 0.000 0.712 120 K HN 0.158 nan 8.250 nan 0.000 0.441 121 V N 0.964 120.929 119.914 0.085 0.000 2.295 121 V HA -0.256 3.857 4.120 -0.012 0.000 0.246 121 V C 1.958 178.083 176.094 0.052 0.000 1.049 121 V CA 1.765 64.108 62.300 0.072 0.000 1.024 121 V CB -0.523 31.339 31.823 0.064 0.000 0.648 121 V HN 0.238 nan 8.190 nan 0.000 0.447 122 F N 0.171 120.051 119.950 -0.117 0.000 2.069 122 F HA -0.255 4.265 4.527 -0.013 0.000 0.298 122 F C 2.276 178.008 175.800 -0.114 0.000 1.113 122 F CA 1.999 59.896 58.000 -0.172 0.000 1.214 122 F CB -0.379 38.403 39.000 -0.364 0.000 0.978 122 F HN 0.180 nan 8.300 nan 0.000 0.474 123 Y N -0.099 120.352 120.300 0.251 0.000 2.314 123 Y HA -0.066 4.476 4.550 -0.014 0.000 0.293 123 Y C 2.290 178.171 175.900 -0.031 0.000 1.129 123 Y CA 0.862 59.035 58.100 0.123 0.000 1.201 123 Y CB -1.014 37.521 38.460 0.124 0.000 0.999 123 Y HN 0.070 nan 8.280 nan 0.000 0.541 124 L N 0.112 121.398 121.223 0.104 0.000 2.093 124 L HA -0.187 4.146 4.340 -0.012 0.000 0.208 124 L C 2.528 179.305 176.870 -0.155 0.000 1.085 124 L CA 1.400 56.223 54.840 -0.027 0.000 0.755 124 L CB -0.396 41.653 42.059 -0.017 0.000 0.904 124 L HN 0.139 nan 8.230 nan 0.000 0.435 125 K N 0.378 120.698 120.400 -0.132 0.000 2.148 125 K HA -0.214 4.098 4.320 -0.012 0.000 0.204 125 K C 2.184 178.656 176.600 -0.213 0.000 1.050 125 K CA 1.371 57.561 56.287 -0.161 0.000 0.942 125 K CB -0.026 32.418 32.500 -0.094 0.000 0.724 125 K HN 0.184 nan 8.250 nan 0.000 0.446 126 M N 0.938 120.436 119.600 -0.170 0.000 2.132 126 M HA -0.152 4.321 4.480 -0.012 0.000 0.263 126 M C 2.232 178.508 176.300 -0.039 0.000 1.065 126 M CA 1.533 56.799 55.300 -0.057 0.000 1.122 126 M CB 0.001 32.599 32.600 -0.003 0.000 1.365 126 M HN 0.052 nan 8.290 nan 0.000 0.411 127 K N -0.422 119.906 120.400 -0.121 0.000 2.057 127 K HA -0.126 4.187 4.320 -0.012 0.000 0.207 127 K C 1.825 178.277 176.600 -0.245 0.000 1.049 127 K CA 1.551 57.750 56.287 -0.147 0.000 0.931 127 K CB -0.413 32.030 32.500 -0.094 0.000 0.714 127 K HN 0.487 nan 8.250 nan 0.000 0.440 128 G N 1.287 109.748 108.800 -0.565 0.000 2.446 128 G HA2 -0.277 3.676 3.960 -0.012 0.000 0.217 128 G HA3 -0.277 3.676 3.960 -0.012 0.000 0.217 128 G C 1.048 175.443 174.900 -0.841 0.000 1.168 128 G CA 1.192 45.583 45.100 -1.182 0.000 0.771 128 G HN 0.327 nan 8.290 nan 0.000 0.551 129 D N -0.077 119.984 120.400 -0.564 0.000 2.092 129 D HA -0.112 4.521 4.640 -0.012 0.000 0.193 129 D C 2.161 177.843 176.300 -1.030 0.000 0.994 129 D CA 1.004 54.647 54.000 -0.595 0.000 0.828 129 D CB -0.369 40.184 40.800 -0.413 0.000 0.963 129 D HN 0.433 nan 8.370 nan 0.000 0.450 130 Y N -0.727 119.237 120.300 -0.561 0.000 2.314 130 Y HA -0.125 4.417 4.550 -0.013 0.000 0.293 130 Y C 2.140 177.854 175.900 -0.310 0.000 1.129 130 Y CA 0.657 58.527 58.100 -0.383 0.000 1.201 130 Y CB -0.355 37.960 38.460 -0.241 0.000 0.999 130 Y HN 0.031 nan 8.280 nan 0.000 0.541 131 Y N -0.189 120.008 120.300 -0.172 0.000 2.293 131 Y HA -0.189 4.355 4.550 -0.011 0.000 0.291 131 Y C 2.596 178.419 175.900 -0.127 0.000 1.137 131 Y CA 1.317 59.335 58.100 -0.138 0.000 1.202 131 Y CB -0.437 37.921 38.460 -0.170 0.000 0.990 131 Y HN 0.006 nan 8.280 nan 0.000 0.537 132 R N -0.866 119.589 120.500 -0.075 0.000 2.120 132 R HA -0.200 4.133 4.340 -0.012 0.000 0.234 132 R C 1.597 177.887 176.300 -0.017 0.000 1.123 132 R CA 1.541 57.642 56.100 0.002 0.000 0.975 132 R CB -0.437 29.872 30.300 0.015 0.000 0.866 132 R HN 0.247 nan 8.270 nan 0.000 0.446 133 Y N 0.732 120.992 120.300 -0.068 0.000 2.242 133 Y HA -0.117 4.426 4.550 -0.012 0.000 0.291 133 Y C 2.064 177.884 175.900 -0.134 0.000 1.137 133 Y CA 0.726 58.743 58.100 -0.139 0.000 1.181 133 Y CB -0.576 37.746 38.460 -0.231 0.000 0.989 133 Y HN 0.027 nan 8.280 nan 0.000 0.527 134 L N -0.709 120.547 121.223 0.055 0.000 2.046 134 L HA -0.200 4.133 4.340 -0.012 0.000 0.208 134 L C 2.586 179.448 176.870 -0.014 0.000 1.077 134 L CA 1.210 56.055 54.840 0.009 0.000 0.747 134 L CB -0.812 41.285 42.059 0.063 0.000 0.896 134 L HN 0.187 nan 8.230 nan 0.000 0.432 135 A N -0.390 122.450 122.820 0.032 0.000 2.067 135 A HA -0.174 4.139 4.320 -0.012 0.000 0.219 135 A C 2.092 179.660 177.584 -0.026 0.000 1.158 135 A CA 1.168 53.219 52.037 0.025 0.000 0.661 135 A CB -0.359 18.688 19.000 0.079 0.000 0.801 135 A HN 0.449 nan 8.150 nan 0.000 0.452 136 E N -0.529 119.635 120.200 -0.060 0.000 2.265 136 E HA -0.110 4.233 4.350 -0.012 0.000 0.196 136 E C 1.644 178.068 176.600 -0.294 0.000 0.996 136 E CA 1.488 57.813 56.400 -0.125 0.000 0.832 136 E CB -0.064 29.562 29.700 -0.125 0.000 0.756 136 E HN 0.690 nan 8.360 nan 0.000 0.491 137 V N -3.582 116.121 119.914 -0.351 0.000 3.548 137 V HA 0.442 4.555 4.120 -0.012 0.000 0.279 137 V C 0.705 176.734 176.094 -0.108 0.000 1.446 137 V CA -0.040 61.995 62.300 -0.443 0.000 1.023 137 V CB 0.302 31.627 31.823 -0.830 0.000 0.820 137 V HN 0.046 nan 8.190 nan 0.000 0.438 138 A N 1.784 124.565 122.820 -0.064 0.000 2.346 138 A HA 0.782 5.095 4.320 -0.012 0.000 0.252 138 A C 0.518 178.118 177.584 0.027 0.000 1.089 138 A CA 0.625 52.661 52.037 -0.002 0.000 0.797 138 A CB 0.316 19.320 19.000 0.006 0.000 1.047 138 A HN 1.407 nan 8.150 nan 0.000 0.494 139 S N -1.054 114.667 115.700 0.035 0.000 2.685 139 S HA 0.832 5.295 4.470 -0.012 0.000 0.282 139 S C 0.464 175.080 174.600 0.026 0.000 1.159 139 S CA 0.281 58.502 58.200 0.036 0.000 0.833 139 S CB 0.866 64.096 63.200 0.050 0.000 1.151 139 S HN 2.723 nan 8.310 nan 0.000 0.485 140 G N 1.017 109.829 108.800 0.021 0.000 2.550 140 G HA2 -0.150 3.803 3.960 -0.012 0.000 0.277 140 G HA3 -0.150 3.803 3.960 -0.012 0.000 0.277 140 G C 0.778 175.685 174.900 0.011 0.000 1.190 140 G CA 1.396 46.505 45.100 0.015 0.000 0.971 140 G HN 1.837 nan 8.290 nan 0.000 0.559 141 E N -0.676 119.530 120.200 0.010 0.000 2.299 141 E HA 0.132 4.475 4.350 -0.012 0.000 0.193 141 E C 2.439 179.044 176.600 0.007 0.000 0.998 141 E CA 1.917 58.321 56.400 0.006 0.000 0.851 141 E CB -0.371 29.331 29.700 0.005 0.000 0.795 141 E HN 0.965 nan 8.360 nan 0.000 0.492 142 K N 0.286 120.694 120.400 0.012 0.000 2.097 142 K HA -0.102 4.211 4.320 -0.012 0.000 0.206 142 K C 2.310 178.920 176.600 0.017 0.000 1.049 142 K CA 1.614 57.910 56.287 0.016 0.000 0.933 142 K CB -0.355 32.158 32.500 0.022 0.000 0.717 142 K HN 0.563 nan 8.250 nan 0.000 0.442 143 K N 0.058 120.467 120.400 0.015 0.000 2.026 143 K HA -0.146 4.167 4.320 -0.012 0.000 0.208 143 K C 1.919 178.525 176.600 0.011 0.000 1.048 143 K CA 1.962 58.258 56.287 0.015 0.000 0.929 143 K CB -0.283 32.223 32.500 0.011 0.000 0.713 143 K HN 0.207 nan 8.250 nan 0.000 0.439 144 N N 0.494 119.196 118.700 0.004 0.000 2.149 144 N HA -0.124 4.609 4.740 -0.012 0.000 0.188 144 N C 1.718 177.221 175.510 -0.013 0.000 1.019 144 N CA 1.614 54.664 53.050 0.000 0.000 0.857 144 N CB -0.325 38.161 38.487 -0.002 0.000 0.997 144 N HN 0.134 nan 8.380 nan 0.000 0.426 145 S N 0.003 115.690 115.700 -0.023 0.000 2.371 145 S HA -0.076 4.387 4.470 -0.012 0.000 0.224 145 S C 2.277 176.806 174.600 -0.118 0.000 1.029 145 S CA 1.206 59.371 58.200 -0.059 0.000 0.978 145 S CB -0.528 62.647 63.200 -0.041 0.000 0.833 145 S HN 0.376 nan 8.310 nan 0.000 0.466 146 V N 0.284 120.163 119.914 -0.059 0.000 2.427 146 V HA -0.045 4.068 4.120 -0.012 0.000 0.248 146 V C 2.061 178.125 176.094 -0.051 0.000 1.051 146 V CA 1.180 63.441 62.300 -0.064 0.000 1.048 146 V CB -1.211 30.692 31.823 0.134 0.000 0.666 146 V HN 0.316 nan 8.190 nan 0.000 0.456 147 V N 0.859 120.792 119.914 0.033 0.000 2.287 147 V HA -0.272 3.841 4.120 -0.012 0.000 0.248 147 V C 2.811 178.983 176.094 0.130 0.000 1.053 147 V CA 2.658 65.045 62.300 0.144 0.000 1.027 147 V CB -0.825 31.055 31.823 0.095 0.000 0.646 147 V HN 0.618 nan 8.190 nan 0.000 0.447 148 E N 0.053 120.259 120.200 0.009 0.000 2.051 148 E HA -0.204 4.138 4.350 -0.012 0.000 0.192 148 E C 2.348 178.853 176.600 -0.159 0.000 0.991 148 E CA 1.318 57.701 56.400 -0.029 0.000 0.799 148 E CB -0.373 29.297 29.700 -0.050 0.000 0.748 148 E HN 0.592 nan 8.360 nan 0.000 0.449 149 A N 0.942 123.558 122.820 -0.341 0.000 1.908 149 A HA -0.249 4.064 4.320 -0.012 0.000 0.218 149 A C 2.257 179.541 177.584 -0.500 0.000 1.181 149 A CA 1.945 53.636 52.037 -0.577 0.000 0.627 149 A CB -0.741 17.479 19.000 -1.299 0.000 0.818 149 A HN 0.251 nan 8.150 nan 0.000 0.445 150 S N -0.667 114.785 115.700 -0.414 0.000 2.353 150 S HA -0.257 4.206 4.470 -0.012 0.000 0.222 150 S C 2.046 176.240 174.600 -0.677 0.000 1.035 150 S CA 1.865 59.785 58.200 -0.467 0.000 1.025 150 S CB -0.400 62.650 63.200 -0.249 0.000 0.902 150 S HN 0.670 nan 8.310 nan 0.000 0.440 151 E N 0.282 120.181 120.200 -0.503 0.000 2.085 151 E HA -0.124 4.219 4.350 -0.012 0.000 0.194 151 E C 2.190 178.660 176.600 -0.216 0.000 0.994 151 E CA 1.053 57.250 56.400 -0.338 0.000 0.801 151 E CB -0.451 29.341 29.700 0.154 0.000 0.743 151 E HN 0.629 nan 8.360 nan 0.000 0.453 152 A N 1.063 123.778 122.820 -0.175 0.000 1.908 152 A HA -0.177 4.136 4.320 -0.012 0.000 0.218 152 A C 2.362 179.831 177.584 -0.192 0.000 1.181 152 A CA 2.014 53.971 52.037 -0.135 0.000 0.627 152 A CB -0.800 18.124 19.000 -0.127 0.000 0.818 152 A HN 0.421 nan 8.150 nan 0.000 0.445 153 A N -1.512 121.125 122.820 -0.304 0.000 1.873 153 A HA 0.002 4.315 4.320 -0.012 0.000 0.215 153 A C 2.094 179.436 177.584 -0.403 0.000 1.186 153 A CA 1.504 53.345 52.037 -0.327 0.000 0.616 153 A CB -0.793 17.983 19.000 -0.373 0.000 0.823 153 A HN 0.525 nan 8.150 nan 0.000 0.442 154 Y N 0.027 119.951 120.300 -0.626 0.000 2.145 154 Y HA -0.184 4.359 4.550 -0.013 0.000 0.286 154 Y C 2.427 177.840 175.900 -0.812 0.000 1.145 154 Y CA 1.713 59.200 58.100 -1.023 0.000 1.148 154 Y CB -0.547 36.631 38.460 -2.136 0.000 0.981 154 Y HN 0.271 nan 8.280 nan 0.000 0.507 155 K N 0.163 120.341 120.400 -0.371 0.000 2.032 155 K HA -0.268 4.044 4.320 -0.012 0.000 0.209 155 K C 2.191 178.856 176.600 0.108 0.000 1.048 155 K CA 1.934 58.266 56.287 0.076 0.000 0.927 155 K CB -0.174 32.424 32.500 0.164 0.000 0.712 155 K HN 0.374 nan 8.250 nan 0.000 0.441 156 E N -0.400 119.807 120.200 0.011 0.000 2.072 156 E HA -0.164 4.179 4.350 -0.012 0.000 0.191 156 E C 1.766 178.402 176.600 0.060 0.000 0.985 156 E CA 0.929 57.349 56.400 0.033 0.000 0.801 156 E CB -0.066 29.631 29.700 -0.005 0.000 0.750 156 E HN 0.381 nan 8.360 nan 0.000 0.452 157 A N 0.424 123.266 122.820 0.036 0.000 1.933 157 A HA -0.171 4.142 4.320 -0.012 0.000 0.218 157 A C 1.937 179.639 177.584 0.197 0.000 1.175 157 A CA 1.088 53.175 52.037 0.082 0.000 0.628 157 A CB -0.696 18.325 19.000 0.036 0.000 0.814 157 A HN 0.441 nan 8.150 nan 0.000 0.444 158 F N 0.923 120.889 119.950 0.028 0.000 2.128 158 F HA -0.045 4.475 4.527 -0.012 0.000 0.295 158 F C 2.592 178.439 175.800 0.079 0.000 1.100 158 F CA 1.499 59.556 58.000 0.096 0.000 1.260 158 F CB -0.824 38.311 39.000 0.225 0.000 1.009 158 F HN 0.244 nan 8.300 nan 0.000 0.476 159 E N 0.516 120.802 120.200 0.143 0.000 2.070 159 E HA -0.251 4.092 4.350 -0.012 0.000 0.197 159 E C 2.378 178.960 176.600 -0.029 0.000 1.004 159 E CA 1.667 58.078 56.400 0.018 0.000 0.805 159 E CB -0.817 28.915 29.700 0.055 0.000 0.744 159 E HN 0.566 nan 8.360 nan 0.000 0.451 160 I N 1.095 121.674 120.570 0.015 0.000 2.202 160 I HA -0.245 3.918 4.170 -0.012 0.000 0.242 160 I C 2.809 178.890 176.117 -0.059 0.000 1.091 160 I CA 1.614 62.908 61.300 -0.010 0.000 1.368 160 I CB -0.440 37.599 38.000 0.065 0.000 1.058 160 I HN 0.309 nan 8.210 nan 0.000 0.410 161 S N 0.924 116.610 115.700 -0.022 0.000 2.368 161 S HA -0.177 4.286 4.470 -0.012 0.000 0.224 161 S C 2.002 176.529 174.600 -0.122 0.000 1.029 161 S CA 0.825 58.997 58.200 -0.046 0.000 0.988 161 S CB -0.416 62.814 63.200 0.049 0.000 0.838 161 S HN 0.340 nan 8.310 nan 0.000 0.462 162 K N 1.002 121.272 120.400 -0.216 0.000 2.063 162 K HA -0.100 4.213 4.320 -0.012 0.000 0.208 162 K C 2.477 178.982 176.600 -0.158 0.000 1.048 162 K CA 1.749 57.893 56.287 -0.238 0.000 0.928 162 K CB -0.312 31.984 32.500 -0.339 0.000 0.713 162 K HN 0.552 nan 8.250 nan 0.000 0.442 163 E N 0.474 120.583 120.200 -0.152 0.000 2.072 163 E HA -0.088 4.255 4.350 -0.012 0.000 0.190 163 E C 1.732 178.222 176.600 -0.183 0.000 0.982 163 E CA 0.905 57.213 56.400 -0.153 0.000 0.803 163 E CB -0.049 29.557 29.700 -0.157 0.000 0.755 163 E HN 0.380 nan 8.360 nan 0.000 0.453 164 Q N -1.422 118.251 119.800 -0.212 0.000 2.217 164 Q HA 0.378 4.711 4.340 -0.012 0.000 0.217 164 Q C 0.263 176.185 176.000 -0.129 0.000 0.844 164 Q CA 0.198 55.852 55.803 -0.248 0.000 0.957 164 Q CB 0.814 29.286 28.738 -0.444 0.000 1.127 164 Q HN 0.401 nan 8.270 nan 0.000 0.503 165 M N 0.725 120.265 119.600 -0.101 0.000 2.457 165 M HA 0.318 4.791 4.480 -0.012 0.000 0.300 165 M C -0.491 175.803 176.300 -0.009 0.000 1.141 165 M CA -0.479 54.781 55.300 -0.066 0.000 0.901 165 M CB 2.702 35.213 32.600 -0.149 0.000 1.687 165 M HN -0.163 nan 8.290 nan 0.000 0.449 166 Q N 3.273 123.105 119.800 0.053 0.000 2.364 166 Q HA 0.125 4.458 4.340 -0.012 0.000 0.267 166 Q C -1.446 174.599 176.000 0.074 0.000 0.999 166 Q CA -1.421 54.415 55.803 0.056 0.000 0.886 166 Q CB 0.686 29.465 28.738 0.069 0.000 1.243 166 Q HN 0.351 nan 8.270 nan 0.000 0.415 167 P HA -0.158 nan 4.420 nan 0.000 0.225 167 P C 0.854 178.189 177.300 0.058 0.000 1.148 167 P CA 1.345 64.473 63.100 0.046 0.000 0.779 167 P CB 0.097 31.807 31.700 0.017 0.000 0.780 168 T N -5.637 108.947 114.554 0.051 0.000 3.081 168 T HA -0.034 4.308 4.350 -0.012 0.000 0.255 168 T C 1.026 175.764 174.700 0.064 0.000 1.113 168 T CA -0.088 62.031 62.100 0.032 0.000 1.082 168 T CB -0.955 67.911 68.868 -0.002 0.000 0.939 168 T HN 0.129 nan 8.240 nan 0.000 0.506 169 H N 3.264 122.351 119.070 0.027 0.000 3.004 169 H HA 0.105 4.654 4.556 -0.012 0.000 0.316 169 H C -1.794 173.569 175.328 0.058 0.000 1.014 169 H CA -1.650 54.423 56.048 0.042 0.000 1.454 169 H CB 1.424 31.216 29.762 0.050 0.000 1.472 169 H HN 0.010 nan 8.280 nan 0.000 0.571 170 P HA -0.162 nan 4.420 nan 0.000 0.216 170 P C 1.668 179.119 177.300 0.253 0.000 1.153 170 P CA 1.288 64.459 63.100 0.118 0.000 0.858 170 P CB 0.260 31.969 31.700 0.015 0.000 0.789 171 I N -1.028 119.822 120.570 0.467 0.000 2.142 171 I HA -0.249 3.914 4.170 -0.012 0.000 0.240 171 I C 2.750 178.993 176.117 0.211 0.000 1.078 171 I CA 1.417 62.899 61.300 0.303 0.000 1.343 171 I CB -0.443 37.724 38.000 0.278 0.000 1.046 171 I HN -0.159 nan 8.210 nan 0.000 0.405 172 R N 1.168 121.799 120.500 0.218 0.000 2.083 172 R HA -0.197 4.136 4.340 -0.012 0.000 0.237 172 R C 2.346 178.782 176.300 0.227 0.000 1.137 172 R CA 1.681 57.900 56.100 0.200 0.000 0.951 172 R CB -0.298 30.095 30.300 0.154 0.000 0.851 172 R HN 0.303 nan 8.270 nan 0.000 0.434 173 L N -0.581 120.759 121.223 0.195 0.000 2.046 173 L HA -0.068 4.265 4.340 -0.012 0.000 0.208 173 L C 2.612 179.563 176.870 0.135 0.000 1.077 173 L CA 1.426 56.362 54.840 0.160 0.000 0.747 173 L CB -0.655 41.476 42.059 0.120 0.000 0.896 173 L HN 0.435 nan 8.230 nan 0.000 0.432 174 G N 0.073 108.948 108.800 0.124 0.000 2.418 174 G HA2 -0.270 3.683 3.960 -0.012 0.000 0.217 174 G HA3 -0.270 3.683 3.960 -0.012 0.000 0.217 174 G C 1.565 176.509 174.900 0.073 0.000 1.158 174 G CA 0.753 45.907 45.100 0.091 0.000 0.771 174 G HN 0.216 nan 8.290 nan 0.000 0.545 175 L N 1.530 122.808 121.223 0.092 0.000 2.017 175 L HA 0.141 4.474 4.340 -0.012 0.000 0.208 175 L C 3.007 179.870 176.870 -0.012 0.000 1.073 175 L CA 2.213 57.090 54.840 0.062 0.000 0.745 175 L CB -0.950 41.188 42.059 0.131 0.000 0.894 175 L HN 0.233 nan 8.230 nan 0.000 0.432 176 A N -0.539 122.319 122.820 0.064 0.000 1.877 176 A HA -0.214 4.099 4.320 -0.012 0.000 0.216 176 A C 2.263 179.855 177.584 0.014 0.000 1.186 176 A CA 1.936 53.976 52.037 0.005 0.000 0.620 176 A CB -1.122 18.001 19.000 0.206 0.000 0.822 176 A HN 0.496 nan 8.150 nan 0.000 0.443 177 L N 0.473 121.729 121.223 0.056 0.000 2.013 177 L HA -0.212 4.121 4.340 -0.012 0.000 0.212 177 L C 1.766 178.669 176.870 0.054 0.000 1.073 177 L CA 2.524 57.400 54.840 0.060 0.000 0.753 177 L CB -0.860 41.230 42.059 0.052 0.000 0.890 177 L HN 0.373 nan 8.230 nan 0.000 0.432 178 N N -1.453 117.245 118.700 -0.003 0.000 2.270 178 N HA -0.153 4.579 4.740 -0.012 0.000 0.181 178 N C 1.657 177.016 175.510 -0.253 0.000 1.016 178 N CA 0.996 54.015 53.050 -0.050 0.000 0.870 178 N CB -0.453 38.027 38.487 -0.011 0.000 0.979 178 N HN 0.335 nan 8.380 nan 0.000 0.431 179 F N 1.929 121.473 119.950 -0.677 0.000 2.206 179 F HA -0.029 4.491 4.527 -0.012 0.000 0.298 179 F C 2.425 178.019 175.800 -0.344 0.000 1.090 179 F CA 0.910 58.336 58.000 -0.957 0.000 1.323 179 F CB -0.906 37.525 39.000 -0.948 0.000 1.028 179 F HN 0.050 nan 8.300 nan 0.000 0.492 180 S N -0.406 115.287 115.700 -0.012 0.000 2.399 180 S HA -0.127 4.336 4.470 -0.012 0.000 0.231 180 S C 2.124 176.863 174.600 0.230 0.000 1.022 180 S CA 1.422 59.720 58.200 0.163 0.000 0.983 180 S CB -1.157 62.220 63.200 0.294 0.000 0.803 180 S HN 0.131 nan 8.310 nan 0.000 0.480 181 V N 1.150 121.226 119.914 0.270 0.000 2.358 181 V HA -0.048 4.065 4.120 -0.012 0.000 0.246 181 V C 2.106 178.282 176.094 0.136 0.000 1.047 181 V CA 1.868 64.339 62.300 0.285 0.000 1.035 181 V CB -1.121 30.870 31.823 0.281 0.000 0.658 181 V HN 0.586 nan 8.190 nan 0.000 0.452 182 F N 0.432 120.330 119.950 -0.086 0.000 2.091 182 F HA -0.265 4.254 4.527 -0.012 0.000 0.299 182 F C 2.230 177.939 175.800 -0.153 0.000 1.103 182 F CA 1.881 59.803 58.000 -0.129 0.000 1.228 182 F CB -0.452 38.424 39.000 -0.208 0.000 0.984 182 F HN 0.181 nan 8.300 nan 0.000 0.477 183 Y N -1.247 118.978 120.300 -0.125 0.000 2.163 183 Y HA -0.209 4.334 4.550 -0.011 0.000 0.288 183 Y C 2.405 178.099 175.900 -0.343 0.000 1.136 183 Y CA 1.849 59.775 58.100 -0.289 0.000 1.147 183 Y CB -1.532 36.791 38.460 -0.228 0.000 0.987 183 Y HN 0.259 nan 8.280 nan 0.000 0.509 184 Y N 0.462 120.565 120.300 -0.327 0.000 2.163 184 Y HA -0.198 4.345 4.550 -0.012 0.000 0.288 184 Y C 2.519 178.196 175.900 -0.371 0.000 1.136 184 Y CA 2.168 59.931 58.100 -0.561 0.000 1.147 184 Y CB -0.103 37.606 38.460 -1.251 0.000 0.987 184 Y HN 0.202 nan 8.280 nan 0.000 0.509 185 E N -0.839 119.293 120.200 -0.113 0.000 2.132 185 E HA -0.066 4.276 4.350 -0.012 0.000 0.193 185 E C 1.907 178.410 176.600 -0.161 0.000 0.951 185 E CA 0.759 57.116 56.400 -0.071 0.000 0.843 185 E CB 0.091 29.860 29.700 0.114 0.000 0.807 185 E HN 0.351 nan 8.360 nan 0.000 0.467 186 I N 1.441 121.876 120.570 -0.225 0.000 2.277 186 I HA -0.137 4.026 4.170 -0.012 0.000 0.243 186 I C 2.111 178.021 176.117 -0.344 0.000 1.094 186 I CA 1.127 62.256 61.300 -0.285 0.000 1.393 186 I CB -1.034 36.732 38.000 -0.389 0.000 1.078 186 I HN 0.189 nan 8.210 nan 0.000 0.417 187 Q N 0.694 120.229 119.800 -0.443 0.000 2.403 187 Q HA 0.080 4.413 4.340 -0.012 0.000 0.203 187 Q C -0.058 175.800 176.000 -0.238 0.000 0.932 187 Q CA -0.101 55.523 55.803 -0.299 0.000 0.945 187 Q CB -0.203 28.404 28.738 -0.218 0.000 1.045 187 Q HN 0.527 nan 8.270 nan 0.000 0.511 188 N N 0.618 119.136 118.700 -0.303 0.000 2.714 188 N HA -0.198 4.535 4.740 -0.012 0.000 0.252 188 N C -0.579 174.737 175.510 -0.323 0.000 1.014 188 N CA 0.655 53.492 53.050 -0.355 0.000 0.735 188 N CB -0.626 37.707 38.487 -0.256 0.000 0.924 188 N HN 0.177 nan 8.380 nan 0.000 0.540 189 A N 0.091 122.718 122.820 -0.321 0.000 3.105 189 A HA 0.406 4.719 4.320 -0.012 0.000 0.336 189 A C -1.154 176.276 177.584 -0.256 0.000 1.042 189 A CA -1.039 50.854 52.037 -0.240 0.000 0.851 189 A CB 0.835 19.733 19.000 -0.170 0.000 1.068 189 A HN 0.022 nan 8.150 nan 0.000 0.477 190 P HA -0.088 nan 4.420 nan 0.000 0.217 190 P C 1.477 178.732 177.300 -0.076 0.000 1.151 190 P CA 1.976 64.980 63.100 -0.159 0.000 0.828 190 P CB 0.246 31.884 31.700 -0.104 0.000 0.788 191 E N 1.094 121.239 120.200 -0.092 0.000 2.058 191 E HA -0.277 4.066 4.350 -0.012 0.000 0.194 191 E C 2.148 178.686 176.600 -0.104 0.000 0.997 191 E CA 1.892 58.249 56.400 -0.071 0.000 0.801 191 E CB -1.598 28.056 29.700 -0.075 0.000 0.746 191 E HN 0.421 nan 8.360 nan 0.000 0.450 192 Q N -0.571 119.115 119.800 -0.189 0.000 2.050 192 Q HA -0.038 4.295 4.340 -0.012 0.000 0.202 192 Q C 2.475 178.323 176.000 -0.254 0.000 0.980 192 Q CA 1.832 57.446 55.803 -0.315 0.000 0.840 192 Q CB -0.355 28.043 28.738 -0.566 0.000 0.898 192 Q HN 0.555 nan 8.270 nan 0.000 0.424 193 A N -0.254 122.471 122.820 -0.158 0.000 1.972 193 A HA -0.200 4.113 4.320 -0.012 0.000 0.219 193 A C 2.259 179.914 177.584 0.119 0.000 1.169 193 A CA 1.502 53.528 52.037 -0.018 0.000 0.635 193 A CB -0.875 18.026 19.000 -0.165 0.000 0.810 193 A HN 0.652 nan 8.150 nan 0.000 0.446 194 C N -1.715 117.650 119.300 0.109 0.000 2.486 194 C HA 0.145 4.598 4.460 -0.012 0.000 0.279 194 C C 3.123 178.169 174.990 0.094 0.000 1.302 194 C CA 0.947 60.067 59.018 0.170 0.000 1.720 194 C CB -1.311 26.517 27.740 0.146 0.000 2.030 194 C HN 0.673 nan 8.230 nan 0.000 0.490 195 L N 0.566 121.810 121.223 0.035 0.000 1.989 195 L HA -0.071 4.262 4.340 -0.012 0.000 0.211 195 L C 2.522 179.429 176.870 0.060 0.000 1.071 195 L CA 2.583 57.440 54.840 0.029 0.000 0.749 195 L CB -1.767 40.286 42.059 -0.009 0.000 0.890 195 L HN 0.413 nan 8.230 nan 0.000 0.431 196 L N 0.302 121.551 121.223 0.044 0.000 2.012 196 L HA -0.104 4.229 4.340 -0.012 0.000 0.210 196 L C 2.897 179.853 176.870 0.142 0.000 1.073 196 L CA 2.480 57.374 54.840 0.089 0.000 0.748 196 L CB -1.285 40.773 42.059 -0.001 0.000 0.891 196 L HN 0.453 nan 8.230 nan 0.000 0.431 197 A N -0.964 121.944 122.820 0.147 0.000 1.930 197 A HA -0.229 4.084 4.320 -0.012 0.000 0.217 197 A C 2.474 180.144 177.584 0.144 0.000 1.175 197 A CA 1.828 53.958 52.037 0.154 0.000 0.627 197 A CB -0.520 18.580 19.000 0.166 0.000 0.815 197 A HN 0.497 nan 8.150 nan 0.000 0.443 198 K N -0.986 119.480 120.400 0.111 0.000 2.062 198 K HA -0.169 4.143 4.320 -0.012 0.000 0.205 198 K C 2.331 179.030 176.600 0.165 0.000 1.051 198 K CA 1.455 57.801 56.287 0.100 0.000 0.941 198 K CB -0.124 32.405 32.500 0.048 0.000 0.719 198 K HN 0.485 nan 8.250 nan 0.000 0.440 199 Q N 0.398 120.284 119.800 0.143 0.000 1.985 199 Q HA -0.194 4.139 4.340 -0.012 0.000 0.207 199 Q C 1.821 177.924 176.000 0.171 0.000 0.996 199 Q CA 2.531 58.419 55.803 0.142 0.000 0.851 199 Q CB -0.388 28.434 28.738 0.139 0.000 0.921 199 Q HN 0.390 nan 8.270 nan 0.000 0.418 200 A N -0.638 122.309 122.820 0.211 0.000 1.978 200 A HA -0.172 4.141 4.320 -0.012 0.000 0.220 200 A C 1.968 179.666 177.584 0.189 0.000 1.170 200 A CA 1.457 53.621 52.037 0.211 0.000 0.636 200 A CB -0.929 18.227 19.000 0.259 0.000 0.810 200 A HN 0.591 nan 8.150 nan 0.000 0.448 201 F N 1.045 121.034 119.950 0.065 0.000 2.039 201 F HA -0.158 4.361 4.527 -0.012 0.000 0.294 201 F C 1.995 177.816 175.800 0.034 0.000 1.130 201 F CA 2.041 60.065 58.000 0.040 0.000 1.189 201 F CB -0.202 38.812 39.000 0.024 0.000 0.983 201 F HN 0.213 nan 8.300 nan 0.000 0.471 202 D N 0.629 121.236 120.400 0.345 0.000 2.133 202 D HA -0.232 4.401 4.640 -0.012 0.000 0.192 202 D C 1.836 178.158 176.300 0.037 0.000 1.001 202 D CA 1.833 55.941 54.000 0.180 0.000 0.844 202 D CB -0.682 40.225 40.800 0.178 0.000 0.944 202 D HN 0.399 nan 8.370 nan 0.000 0.447 203 D N 0.318 120.748 120.400 0.050 0.000 2.144 203 D HA -0.099 4.534 4.640 -0.012 0.000 0.199 203 D C 1.999 178.285 176.300 -0.023 0.000 0.984 203 D CA 1.139 55.150 54.000 0.018 0.000 0.834 203 D CB -0.145 40.678 40.800 0.037 0.000 0.955 203 D HN 0.180 nan 8.370 nan 0.000 0.465 204 A N 0.923 123.707 122.820 -0.060 0.000 1.929 204 A HA -0.088 4.225 4.320 -0.012 0.000 0.216 204 A C 2.201 179.692 177.584 -0.154 0.000 1.176 204 A CA 0.464 52.440 52.037 -0.101 0.000 0.628 204 A CB -0.336 18.590 19.000 -0.125 0.000 0.816 204 A HN 0.090 nan 8.150 nan 0.000 0.444 205 I N 0.263 120.690 120.570 -0.238 0.000 2.208 205 I HA -0.274 3.889 4.170 -0.012 0.000 0.245 205 I C 2.924 178.985 176.117 -0.093 0.000 1.097 205 I CA 1.481 62.657 61.300 -0.206 0.000 1.363 205 I CB -1.441 36.419 38.000 -0.234 0.000 1.051 205 I HN 0.380 nan 8.210 nan 0.000 0.413 206 A N 0.272 123.057 122.820 -0.058 0.000 1.940 206 A HA -0.160 4.153 4.320 -0.012 0.000 0.219 206 A C 1.701 179.268 177.584 -0.029 0.000 1.176 206 A CA 1.609 53.628 52.037 -0.029 0.000 0.631 206 A CB -0.513 18.479 19.000 -0.013 0.000 0.814 206 A HN 0.437 nan 8.150 nan 0.000 0.446 207 E N -0.699 119.480 120.200 -0.035 0.000 2.830 207 E HA 0.402 4.745 4.350 -0.012 0.000 0.225 207 E C 0.822 177.403 176.600 -0.032 0.000 1.109 207 E CA -0.271 56.113 56.400 -0.026 0.000 1.392 207 E CB 0.064 29.754 29.700 -0.017 0.000 1.349 207 E HN 0.591 nan 8.360 nan 0.000 0.433 208 L N 1.034 122.233 121.223 -0.040 0.000 2.156 208 L HA -0.101 4.232 4.340 -0.012 0.000 0.208 208 L C 1.875 178.728 176.870 -0.028 0.000 1.095 208 L CA 1.524 56.338 54.840 -0.042 0.000 0.770 208 L CB 0.005 42.034 42.059 -0.050 0.000 0.914 208 L HN 0.363 nan 8.230 nan 0.000 0.439 209 D N -2.263 118.124 120.400 -0.021 0.000 2.352 209 D HA -0.124 4.509 4.640 -0.012 0.000 0.232 209 D C 1.510 177.803 176.300 -0.012 0.000 1.055 209 D CA 0.945 54.936 54.000 -0.015 0.000 0.891 209 D CB -0.437 40.355 40.800 -0.012 0.000 0.897 209 D HN 0.264 nan 8.370 nan 0.000 0.529 210 T N -2.801 111.745 114.554 -0.012 0.000 3.069 210 T HA 0.166 4.509 4.350 -0.012 0.000 0.252 210 T C 0.667 175.362 174.700 -0.009 0.000 1.053 210 T CA -0.604 61.492 62.100 -0.007 0.000 0.964 210 T CB -0.217 68.649 68.868 -0.003 0.000 1.005 210 T HN 0.123 nan 8.240 nan 0.000 0.532 211 L N 2.978 124.192 121.223 -0.015 0.000 2.283 211 L HA 0.413 4.745 4.340 -0.012 0.000 0.287 211 L C -0.735 176.124 176.870 -0.019 0.000 1.073 211 L CA -0.698 54.130 54.840 -0.020 0.000 0.822 211 L CB 0.401 42.444 42.059 -0.027 0.000 1.186 211 L HN 0.250 nan 8.230 nan 0.000 0.436 212 N N 3.144 121.832 118.700 -0.019 0.000 2.518 212 N HA -0.058 4.675 4.740 -0.012 0.000 0.266 212 N C 0.944 176.442 175.510 -0.019 0.000 1.196 212 N CA -0.295 52.745 53.050 -0.017 0.000 0.947 212 N CB 0.640 39.118 38.487 -0.016 0.000 1.098 212 N HN 0.498 nan 8.380 nan 0.000 0.450 213 E N 1.946 122.137 120.200 -0.015 0.000 2.147 213 E HA -0.324 4.019 4.350 -0.012 0.000 0.199 213 E C 1.091 177.682 176.600 -0.016 0.000 1.005 213 E CA 1.998 58.390 56.400 -0.014 0.000 0.810 213 E CB -0.566 29.128 29.700 -0.010 0.000 0.736 213 E HN 0.790 nan 8.360 nan 0.000 0.460 214 D N -0.556 119.834 120.400 -0.016 0.000 2.393 214 D HA -0.115 4.518 4.640 -0.012 0.000 0.220 214 D C 1.642 177.926 176.300 -0.026 0.000 0.974 214 D CA 1.671 55.660 54.000 -0.018 0.000 0.931 214 D CB -0.393 40.397 40.800 -0.017 0.000 0.889 214 D HN 0.383 nan 8.370 nan 0.000 0.512 215 S N -4.509 111.172 115.700 -0.032 0.000 2.787 215 S HA 0.294 4.757 4.470 -0.012 0.000 0.255 215 S C 2.079 176.659 174.600 -0.033 0.000 1.051 215 S CA 0.581 58.755 58.200 -0.043 0.000 1.124 215 S CB -0.834 62.322 63.200 -0.074 0.000 1.104 215 S HN 0.915 nan 8.310 nan 0.000 0.623 216 Y N 1.783 122.068 120.300 -0.025 0.000 2.193 216 Y HA -0.053 4.490 4.550 -0.012 0.000 0.285 216 Y C 2.853 178.744 175.900 -0.015 0.000 1.166 216 Y CA 2.160 60.247 58.100 -0.021 0.000 1.181 216 Y CB -1.689 36.761 38.460 -0.017 0.000 0.976 216 Y HN 0.711 nan 8.280 nan 0.000 0.520 217 K N 0.470 120.864 120.400 -0.011 0.000 2.025 217 K HA -0.184 4.129 4.320 -0.012 0.000 0.207 217 K C 1.665 178.265 176.600 -0.000 0.000 1.049 217 K CA 1.620 57.905 56.287 -0.003 0.000 0.933 217 K CB -1.189 31.311 32.500 0.000 0.000 0.714 217 K HN 0.791 nan 8.250 nan 0.000 0.438 218 D N 0.197 120.595 120.400 -0.003 0.000 2.123 218 D HA -0.072 4.561 4.640 -0.012 0.000 0.200 218 D C 2.117 178.421 176.300 0.006 0.000 0.976 218 D CA 1.640 55.643 54.000 0.005 0.000 0.831 218 D CB 0.012 40.812 40.800 -0.000 0.000 0.974 218 D HN 0.375 nan 8.370 nan 0.000 0.469 219 S N 0.458 116.154 115.700 -0.007 0.000 2.395 219 S HA -0.101 4.362 4.470 -0.012 0.000 0.225 219 S C 2.338 176.934 174.600 -0.007 0.000 1.027 219 S CA 1.518 59.715 58.200 -0.005 0.000 0.965 219 S CB -0.185 63.002 63.200 -0.021 0.000 0.812 219 S HN 0.464 nan 8.310 nan 0.000 0.482 220 T N 1.083 115.630 114.554 -0.012 0.000 2.821 220 T HA 0.078 4.421 4.350 -0.012 0.000 0.267 220 T C 1.780 176.487 174.700 0.011 0.000 1.046 220 T CA 0.679 62.774 62.100 -0.009 0.000 1.139 220 T CB -0.606 68.256 68.868 -0.010 0.000 0.871 220 T HN 0.248 nan 8.240 nan 0.000 0.454 221 L N 0.351 121.581 121.223 0.013 0.000 1.989 221 L HA 0.031 4.364 4.340 -0.012 0.000 0.211 221 L C 2.636 179.522 176.870 0.027 0.000 1.071 221 L CA 1.643 56.494 54.840 0.019 0.000 0.749 221 L CB -0.343 41.727 42.059 0.018 0.000 0.890 221 L HN 0.254 nan 8.230 nan 0.000 0.431 222 I N -0.867 119.723 120.570 0.032 0.000 2.394 222 I HA -0.331 3.832 4.170 -0.012 0.000 0.251 222 I C 2.476 178.631 176.117 0.063 0.000 1.136 222 I CA 1.235 62.562 61.300 0.044 0.000 1.425 222 I CB -0.145 37.888 38.000 0.055 0.000 1.079 222 I HN 0.363 nan 8.210 nan 0.000 0.425 223 M N -0.200 119.438 119.600 0.064 0.000 2.086 223 M HA -0.250 4.222 4.480 -0.012 0.000 0.261 223 M C 2.406 178.820 176.300 0.189 0.000 1.067 223 M CA 1.734 57.107 55.300 0.122 0.000 1.116 223 M CB -0.363 32.237 32.600 0.001 0.000 1.348 223 M HN 0.140 nan 8.290 nan 0.000 0.407 224 Q N 1.157 121.021 119.800 0.108 0.000 2.077 224 Q HA -0.171 4.161 4.340 -0.012 0.000 0.206 224 Q C 1.679 177.693 176.000 0.024 0.000 0.989 224 Q CA 2.011 57.860 55.803 0.076 0.000 0.853 224 Q CB -0.676 28.084 28.738 0.037 0.000 0.907 224 Q HN 0.575 nan 8.270 nan 0.000 0.418 225 L N -0.481 120.746 121.223 0.008 0.000 2.131 225 L HA -0.155 4.178 4.340 -0.012 0.000 0.210 225 L C 2.395 179.208 176.870 -0.096 0.000 1.092 225 L CA 0.737 55.549 54.840 -0.047 0.000 0.759 225 L CB -0.476 41.566 42.059 -0.028 0.000 0.903 225 L HN 0.229 nan 8.230 nan 0.000 0.435 226 L N -0.101 121.110 121.223 -0.021 0.000 2.017 226 L HA -0.248 4.085 4.340 -0.012 0.000 0.208 226 L C 3.412 180.178 176.870 -0.174 0.000 1.073 226 L CA 1.787 56.599 54.840 -0.048 0.000 0.745 226 L CB -0.822 41.316 42.059 0.132 0.000 0.894 226 L HN 0.255 nan 8.230 nan 0.000 0.432 227 R N 0.006 120.421 120.500 -0.143 0.000 2.096 227 R HA -0.187 4.146 4.340 -0.012 0.000 0.235 227 R C 1.792 177.936 176.300 -0.260 0.000 1.127 227 R CA 1.981 57.914 56.100 -0.278 0.000 0.968 227 R CB -1.553 28.622 30.300 -0.209 0.000 0.861 227 R HN 0.417 nan 8.270 nan 0.000 0.440 228 D N 0.888 121.154 120.400 -0.223 0.000 2.087 228 D HA -0.150 4.483 4.640 -0.012 0.000 0.192 228 D C 1.609 177.663 176.300 -0.411 0.000 0.993 228 D CA 1.614 55.464 54.000 -0.249 0.000 0.828 228 D CB -0.423 40.255 40.800 -0.204 0.000 0.968 228 D HN 0.403 nan 8.370 nan 0.000 0.448 229 N N 0.819 119.166 118.700 -0.587 0.000 2.061 229 N HA -0.134 4.599 4.740 -0.012 0.000 0.193 229 N C 2.114 176.946 175.510 -1.130 0.000 1.030 229 N CA 0.504 52.844 53.050 -1.182 0.000 0.856 229 N CB -0.676 36.957 38.487 -1.424 0.000 1.023 229 N HN 0.223 nan 8.380 nan 0.000 0.424 230 L N 0.399 121.252 121.223 -0.615 0.000 2.012 230 L HA -0.210 4.123 4.340 -0.012 0.000 0.210 230 L C 2.565 179.316 176.870 -0.198 0.000 1.073 230 L CA 1.836 56.500 54.840 -0.293 0.000 0.748 230 L CB -0.961 40.955 42.059 -0.239 0.000 0.891 230 L HN 0.424 nan 8.230 nan 0.000 0.431 231 T N -1.806 112.612 114.554 -0.226 0.000 2.737 231 T HA -0.217 4.126 4.350 -0.012 0.000 0.265 231 T C 1.856 176.487 174.700 -0.116 0.000 1.038 231 T CA 1.190 63.204 62.100 -0.143 0.000 1.144 231 T CB -0.552 68.236 68.868 -0.134 0.000 0.866 231 T HN 0.151 nan 8.240 nan 0.000 0.434 232 L N -0.157 120.948 121.223 -0.196 0.000 2.012 232 L HA 0.036 4.369 4.340 -0.012 0.000 0.210 232 L C 2.398 179.271 176.870 0.005 0.000 1.073 232 L CA 1.717 56.473 54.840 -0.140 0.000 0.748 232 L CB -1.112 40.796 42.059 -0.252 0.000 0.891 232 L HN 0.349 nan 8.230 nan 0.000 0.431 233 W N 0.218 121.413 121.300 -0.176 0.000 2.380 233 W HA -0.120 4.533 4.660 -0.012 0.000 0.317 233 W C 2.873 179.373 176.519 -0.030 0.000 1.196 233 W CA 2.216 59.453 57.345 -0.180 0.000 1.307 233 W CB -1.927 27.339 29.460 -0.322 0.000 1.157 233 W HN 0.408 nan 8.180 nan 0.000 0.483 234 T N -0.818 113.856 114.554 0.199 0.000 2.849 234 T HA -0.132 4.211 4.350 -0.012 0.000 0.270 234 T C 1.139 175.887 174.700 0.080 0.000 1.066 234 T CA 1.208 63.379 62.100 0.118 0.000 1.130 234 T CB -0.877 68.027 68.868 0.059 0.000 0.864 234 T HN 0.033 nan 8.240 nan 0.000 0.481 235 S N 1.336 117.076 115.700 0.067 0.000 2.485 235 S HA 0.575 5.038 4.470 -0.012 0.000 0.312 235 S C -0.091 174.554 174.600 0.075 0.000 1.102 235 S CA -0.055 58.175 58.200 0.051 0.000 1.066 235 S CB -0.786 62.430 63.200 0.026 0.000 1.102 235 S HN 1.071 nan 8.310 nan 0.000 0.519 236 D N 0.000 120.443 120.400 0.072 0.000 6.856 236 D HA 0.000 4.633 4.640 -0.012 0.000 0.175 236 D CA 0.000 54.049 54.000 0.081 0.000 0.868 236 D CB 0.000 40.877 40.800 0.128 0.000 0.688 236 D HN 0.000 nan 8.370 nan 0.000 0.683