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 3eew_1_A DATA FIRST_RESID 1 DATA SEQUENCE MLKGKKAVVT GSTSGIGLAM ATELAKAGAD VVINGFGQPE DIERERSTLE DATA SEQUENCE SKFGVKAYYL NADLSDAQAT RDFIAKAAEA LGGLDILVNN AGIQHTAPIE DATA SEQUENCE EFPVDKWNAI IALNLSAVFH GTAAALPIMQ KQGWGRIINI ASAHGLVASV DATA SEQUENCE NKSAYVAAKH GVVGLTKVTA LENAGKGITC NAICPGWVRT PLVEKQIEAI DATA SEQUENCE SQQKGIDIEA AARELLAEKQ PSLQFVTPEQ LGGAAVFLSS AAADQMTGTT DATA SEQUENCE LSLDGGWTAR 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.277 176.300 -0.038 0.000 1.140 1 M CA 0.000 55.289 55.300 -0.018 0.000 0.988 1 M CB 0.000 32.598 32.600 -0.004 0.000 1.302 2 L N 1.305 122.507 121.223 -0.036 0.000 2.912 2 L HA 0.279 4.619 4.340 -0.001 0.000 0.240 2 L C 0.288 177.124 176.870 -0.058 0.000 1.262 2 L CA -0.079 54.731 54.840 -0.050 0.000 1.058 2 L CB -0.350 41.696 42.059 -0.022 0.000 1.383 2 L HN 0.064 nan 8.230 nan 0.000 0.512 3 K N 1.029 121.396 120.400 -0.055 0.000 2.451 3 K HA 0.225 4.545 4.320 -0.001 0.000 0.280 3 K C 1.205 177.765 176.600 -0.065 0.000 1.020 3 K CA 0.801 57.060 56.287 -0.045 0.000 1.008 3 K CB 0.642 33.121 32.500 -0.035 0.000 0.917 3 K HN 0.367 nan 8.250 nan 0.000 0.478 4 G N 2.173 110.945 108.800 -0.046 0.000 2.179 4 G HA2 -0.221 3.739 3.960 -0.001 0.000 0.260 4 G HA3 -0.221 3.739 3.960 -0.001 0.000 0.260 4 G C -0.047 174.810 174.900 -0.073 0.000 0.977 4 G CA -0.012 45.055 45.100 -0.055 0.000 0.641 4 G HN 0.431 nan 8.290 nan 0.000 0.533 5 K N 0.157 120.513 120.400 -0.073 0.000 2.098 5 K HA 0.599 4.919 4.320 -0.001 0.000 0.261 5 K C 0.026 176.620 176.600 -0.010 0.000 0.987 5 K CA -0.443 55.803 56.287 -0.070 0.000 0.916 5 K CB 1.182 33.635 32.500 -0.079 0.000 1.039 5 K HN 0.157 nan 8.250 nan 0.000 0.455 6 K N 0.779 121.184 120.400 0.008 0.000 2.307 6 K HA 0.504 4.824 4.320 -0.001 0.000 0.263 6 K C -0.782 175.838 176.600 0.033 0.000 0.973 6 K CA -0.348 55.949 56.287 0.016 0.000 0.846 6 K CB 1.892 34.385 32.500 -0.012 0.000 1.100 6 K HN 0.639 nan 8.250 nan 0.000 0.438 7 A N 2.115 124.958 122.820 0.039 0.000 2.374 7 A HA 0.793 5.112 4.320 -0.001 0.000 0.317 7 A C -1.055 176.552 177.584 0.038 0.000 1.094 7 A CA -0.771 51.292 52.037 0.042 0.000 0.765 7 A CB 1.201 20.232 19.000 0.051 0.000 1.268 7 A HN 0.405 nan 8.150 nan 0.000 0.438 8 V N 1.425 121.358 119.914 0.031 0.000 2.588 8 V HA 0.561 4.681 4.120 -0.001 0.000 0.304 8 V C -0.776 175.373 176.094 0.091 0.000 1.042 8 V CA -0.507 61.821 62.300 0.047 0.000 0.877 8 V CB 1.714 33.518 31.823 -0.033 0.000 0.996 8 V HN 0.673 nan 8.190 nan 0.000 0.425 9 V N 3.318 123.313 119.914 0.135 0.000 2.380 9 V HA 0.376 4.496 4.120 -0.001 0.000 0.286 9 V C 0.486 176.662 176.094 0.137 0.000 1.015 9 V CA -0.558 61.814 62.300 0.119 0.000 0.834 9 V CB 1.800 33.679 31.823 0.093 0.000 1.009 9 V HN 1.044 nan 8.190 nan 0.000 0.428 10 T N 1.163 115.791 114.554 0.124 0.000 2.855 10 T HA 0.408 4.757 4.350 -0.001 0.000 0.314 10 T C 1.047 175.753 174.700 0.010 0.000 1.077 10 T CA 0.445 62.575 62.100 0.049 0.000 1.095 10 T CB 0.973 69.859 68.868 0.030 0.000 0.987 10 T HN 2.043 nan 8.240 nan 0.000 0.546 11 G N 1.590 110.356 108.800 -0.056 0.000 2.196 11 G HA2 -0.116 3.843 3.960 -0.001 0.000 0.261 11 G HA3 -0.116 3.843 3.960 -0.001 0.000 0.261 11 G C 0.412 175.329 174.900 0.028 0.000 0.832 11 G CA 0.255 45.340 45.100 -0.024 0.000 1.246 11 G HN 1.814 nan 8.290 nan 0.000 0.383 12 S N -1.060 114.667 115.700 0.045 0.000 2.952 12 S HA 0.240 4.710 4.470 -0.001 0.000 0.251 12 S C 1.465 176.106 174.600 0.069 0.000 1.021 12 S CA 0.705 58.945 58.200 0.067 0.000 1.067 12 S CB 0.467 63.718 63.200 0.085 0.000 1.002 12 S HN 1.135 nan 8.310 nan 0.000 0.574 13 T N -0.174 114.414 114.554 0.057 0.000 3.148 13 T HA 0.352 4.702 4.350 -0.001 0.000 0.253 13 T C 0.724 175.442 174.700 0.029 0.000 1.134 13 T CA 0.529 62.648 62.100 0.031 0.000 1.051 13 T CB -0.364 68.504 68.868 0.001 0.000 0.959 13 T HN 0.775 nan 8.240 nan 0.000 0.525 14 S N -1.428 114.299 115.700 0.045 0.000 2.655 14 S HA 0.622 5.092 4.470 -0.001 0.000 0.266 14 S C 0.471 175.102 174.600 0.052 0.000 1.149 14 S CA -0.161 58.065 58.200 0.044 0.000 0.818 14 S CB 1.007 64.233 63.200 0.044 0.000 1.130 14 S HN 1.371 nan 8.310 nan 0.000 0.476 15 G N 1.250 110.079 108.800 0.048 0.000 2.574 15 G HA2 -0.264 3.695 3.960 -0.001 0.000 0.282 15 G HA3 -0.264 3.695 3.960 -0.001 0.000 0.282 15 G C 0.768 175.703 174.900 0.059 0.000 1.257 15 G CA 0.410 45.542 45.100 0.055 0.000 0.956 15 G HN 1.419 nan 8.290 nan 0.000 0.560 16 I N 1.720 122.331 120.570 0.069 0.000 2.286 16 I HA -0.087 4.083 4.170 -0.001 0.000 0.248 16 I C 3.072 179.227 176.117 0.062 0.000 1.115 16 I CA 1.817 63.158 61.300 0.069 0.000 1.392 16 I CB -0.823 37.224 38.000 0.079 0.000 1.065 16 I HN 0.656 nan 8.210 nan 0.000 0.418 17 G N 1.302 110.140 108.800 0.063 0.000 2.459 17 G HA2 -0.280 3.679 3.960 -0.001 0.000 0.217 17 G HA3 -0.280 3.679 3.960 -0.001 0.000 0.217 17 G C 1.617 176.555 174.900 0.063 0.000 1.183 17 G CA 0.688 45.824 45.100 0.061 0.000 0.776 17 G HN 0.248 nan 8.290 nan 0.000 0.552 18 L N 1.540 122.800 121.223 0.062 0.000 2.042 18 L HA 0.083 4.422 4.340 -0.001 0.000 0.210 18 L C 3.029 179.939 176.870 0.066 0.000 1.076 18 L CA 2.145 57.024 54.840 0.065 0.000 0.749 18 L CB -0.817 41.276 42.059 0.056 0.000 0.893 18 L HN 0.258 nan 8.230 nan 0.000 0.432 19 A N -1.079 121.777 122.820 0.060 0.000 2.015 19 A HA -0.181 4.139 4.320 -0.001 0.000 0.219 19 A C 2.202 179.814 177.584 0.046 0.000 1.163 19 A CA 1.841 53.913 52.037 0.058 0.000 0.646 19 A CB -0.450 18.582 19.000 0.055 0.000 0.806 19 A HN 0.539 nan 8.150 nan 0.000 0.448 20 M N -0.814 118.813 119.600 0.046 0.000 2.123 20 M HA -0.051 4.429 4.480 -0.001 0.000 0.263 20 M C 2.604 178.917 176.300 0.022 0.000 1.069 20 M CA 1.331 56.652 55.300 0.034 0.000 1.133 20 M CB -0.615 32.010 32.600 0.042 0.000 1.356 20 M HN 0.433 nan 8.290 nan 0.000 0.415 21 A N 0.477 123.323 122.820 0.042 0.000 1.940 21 A HA -0.155 4.165 4.320 -0.001 0.000 0.219 21 A C 2.217 179.808 177.584 0.012 0.000 1.176 21 A CA 2.298 54.362 52.037 0.045 0.000 0.631 21 A CB -1.183 17.865 19.000 0.081 0.000 0.814 21 A HN 0.470 nan 8.150 nan 0.000 0.446 22 T N 0.219 114.791 114.554 0.031 0.000 2.595 22 T HA -0.148 4.202 4.350 -0.001 0.000 0.264 22 T C 1.782 176.338 174.700 -0.239 0.000 1.058 22 T CA 1.593 63.706 62.100 0.021 0.000 1.166 22 T CB -0.325 68.609 68.868 0.110 0.000 0.863 22 T HN 0.520 nan 8.240 nan 0.000 0.415 23 E N 1.080 121.192 120.200 -0.146 0.000 2.204 23 E HA -0.009 4.340 4.350 -0.001 0.000 0.195 23 E C 2.267 178.734 176.600 -0.221 0.000 0.990 23 E CA 0.564 56.850 56.400 -0.190 0.000 0.821 23 E CB -0.430 29.231 29.700 -0.065 0.000 0.750 23 E HN 0.479 nan 8.360 nan 0.000 0.477 24 L N 0.127 121.256 121.223 -0.157 0.000 2.109 24 L HA -0.058 4.282 4.340 -0.001 0.000 0.207 24 L C 2.459 179.220 176.870 -0.181 0.000 1.086 24 L CA 0.850 55.622 54.840 -0.113 0.000 0.760 24 L CB -0.430 41.607 42.059 -0.036 0.000 0.910 24 L HN 0.057 nan 8.230 nan 0.000 0.437 25 A N 0.251 122.903 122.820 -0.281 0.000 1.877 25 A HA -0.255 4.065 4.320 -0.001 0.000 0.216 25 A C 2.368 179.598 177.584 -0.590 0.000 1.186 25 A CA 1.888 53.747 52.037 -0.297 0.000 0.620 25 A CB -0.423 18.495 19.000 -0.136 0.000 0.822 25 A HN 0.289 nan 8.150 nan 0.000 0.443 26 K N -0.259 119.378 120.400 -1.272 0.000 2.103 26 K HA -0.087 4.233 4.320 -0.001 0.000 0.207 26 K C 1.899 178.326 176.600 -0.289 0.000 1.048 26 K CA 1.200 56.902 56.287 -0.975 0.000 0.930 26 K CB -0.299 31.710 32.500 -0.819 0.000 0.716 26 K HN 0.374 nan 8.250 nan 0.000 0.444 27 A N -0.122 122.557 122.820 -0.234 0.000 2.216 27 A HA 0.092 4.412 4.320 -0.001 0.000 0.214 27 A C 1.399 178.944 177.584 -0.064 0.000 1.160 27 A CA 1.234 53.211 52.037 -0.100 0.000 0.725 27 A CB -0.424 18.533 19.000 -0.072 0.000 0.784 27 A HN 0.612 nan 8.150 nan 0.000 0.472 28 G N -2.817 105.940 108.800 -0.073 0.000 2.184 28 G HA2 0.176 4.136 3.960 -0.001 0.000 0.206 28 G HA3 0.176 4.136 3.960 -0.001 0.000 0.206 28 G C 0.304 175.199 174.900 -0.009 0.000 0.995 28 G CA 0.111 45.200 45.100 -0.017 0.000 0.651 28 G HN 1.507 nan 8.290 nan 0.000 0.511 29 A N 0.262 123.069 122.820 -0.022 0.000 2.327 29 A HA 0.613 4.933 4.320 -0.001 0.000 0.283 29 A C 0.052 177.658 177.584 0.037 0.000 1.127 29 A CA -0.150 51.888 52.037 0.003 0.000 0.810 29 A CB 0.499 19.500 19.000 0.002 0.000 1.066 29 A HN 0.178 nan 8.150 nan 0.000 0.492 30 D N 0.448 120.884 120.400 0.061 0.000 2.341 30 D HA 0.415 5.055 4.640 -0.001 0.000 0.245 30 D C 0.153 176.526 176.300 0.122 0.000 1.106 30 D CA 0.407 54.477 54.000 0.117 0.000 0.905 30 D CB 1.459 42.349 40.800 0.150 0.000 1.202 30 D HN 0.561 nan 8.370 nan 0.000 0.426 31 V N -1.109 118.906 119.914 0.169 0.000 3.007 31 V HA 0.618 4.738 4.120 -0.001 0.000 0.311 31 V C -0.592 175.640 176.094 0.230 0.000 1.120 31 V CA -0.926 61.467 62.300 0.155 0.000 0.980 31 V CB 2.105 33.998 31.823 0.117 0.000 1.033 31 V HN 0.163 nan 8.190 nan 0.000 0.429 32 V N 4.768 124.786 119.914 0.174 0.000 2.275 32 V HA 0.431 4.551 4.120 -0.001 0.000 0.272 32 V C 0.052 176.275 176.094 0.214 0.000 1.028 32 V CA -0.245 62.171 62.300 0.193 0.000 0.810 32 V CB 0.875 32.736 31.823 0.063 0.000 1.043 32 V HN 0.807 nan 8.190 nan 0.000 0.453 33 I N 5.556 126.273 120.570 0.246 0.000 2.638 33 I HA 0.312 4.481 4.170 -0.001 0.000 0.286 33 I C 0.328 176.628 176.117 0.304 0.000 1.088 33 I CA 0.765 62.217 61.300 0.254 0.000 1.397 33 I CB 0.705 38.855 38.000 0.250 0.000 1.414 33 I HN 0.738 nan 8.210 nan 0.000 0.566 34 N N 3.977 122.813 118.700 0.228 0.000 2.416 34 N HA 0.702 5.442 4.740 -0.001 0.000 0.276 34 N C -0.727 174.814 175.510 0.052 0.000 1.261 34 N CA 0.229 53.332 53.050 0.088 0.000 0.790 34 N CB 2.228 40.656 38.487 -0.098 0.000 1.554 34 N HN 0.821 nan 8.380 nan 0.000 0.481 35 G N 0.545 109.303 108.800 -0.070 0.000 2.320 35 G HA2 0.144 4.104 3.960 -0.001 0.000 0.274 35 G HA3 0.144 4.104 3.960 -0.001 0.000 0.274 35 G C -1.941 172.808 174.900 -0.253 0.000 1.324 35 G CA -0.843 44.145 45.100 -0.186 0.000 0.957 35 G HN 0.419 nan 8.290 nan 0.000 0.481 36 F N 0.237 120.240 119.950 0.088 0.000 2.594 36 F HA 0.815 5.342 4.527 -0.000 0.000 0.335 36 F C 0.979 176.791 175.800 0.021 0.000 1.058 36 F CA 0.432 58.472 58.000 0.067 0.000 0.981 36 F CB 2.312 41.337 39.000 0.041 0.000 1.289 36 F HN 1.573 nan 8.300 nan 0.000 0.490 37 G N 0.492 109.446 108.800 0.257 0.000 2.346 37 G HA2 0.036 3.996 3.960 -0.001 0.000 0.294 37 G HA3 0.036 3.996 3.960 -0.001 0.000 0.294 37 G C -2.022 172.908 174.900 0.051 0.000 1.294 37 G CA -1.217 43.944 45.100 0.101 0.000 0.962 37 G HN 0.502 nan 8.290 nan 0.000 0.508 38 Q N 0.809 120.615 119.800 0.011 0.000 2.296 38 Q HA 0.261 4.601 4.340 -0.001 0.000 0.262 38 Q C -1.554 174.426 176.000 -0.033 0.000 0.981 38 Q CA -1.340 54.462 55.803 -0.002 0.000 0.905 38 Q CB 1.691 30.425 28.738 -0.007 0.000 1.186 38 Q HN 0.221 nan 8.270 nan 0.000 0.399 39 P HA -0.284 nan 4.420 nan 0.000 0.216 39 P C 0.728 177.989 177.300 -0.065 0.000 1.157 39 P CA 1.357 64.430 63.100 -0.044 0.000 0.880 39 P CB 0.293 32.000 31.700 0.012 0.000 0.791 40 E N -0.009 120.170 120.200 -0.036 0.000 2.026 40 E HA -0.231 4.119 4.350 -0.001 0.000 0.206 40 E C 1.742 178.311 176.600 -0.053 0.000 1.028 40 E CA 1.449 57.829 56.400 -0.035 0.000 0.845 40 E CB -1.449 28.238 29.700 -0.021 0.000 0.772 40 E HN 0.363 nan 8.360 nan 0.000 0.462 41 D N 0.907 121.276 120.400 -0.051 0.000 2.160 41 D HA -0.202 4.438 4.640 -0.001 0.000 0.189 41 D C 2.254 178.501 176.300 -0.088 0.000 1.003 41 D CA 1.257 55.224 54.000 -0.055 0.000 0.846 41 D CB -0.566 40.208 40.800 -0.044 0.000 0.949 41 D HN 0.215 nan 8.370 nan 0.000 0.446 42 I N 0.945 121.426 120.570 -0.149 0.000 2.248 42 I HA -0.243 3.926 4.170 -0.001 0.000 0.248 42 I C 2.529 178.522 176.117 -0.207 0.000 1.107 42 I CA 1.098 62.240 61.300 -0.264 0.000 1.373 42 I CB -0.206 37.453 38.000 -0.568 0.000 1.055 42 I HN -0.051 nan 8.210 nan 0.000 0.418 43 E N 0.872 120.987 120.200 -0.142 0.000 2.072 43 E HA -0.190 4.159 4.350 -0.001 0.000 0.190 43 E C 2.209 178.779 176.600 -0.050 0.000 0.982 43 E CA 0.914 57.270 56.400 -0.073 0.000 0.803 43 E CB -0.125 29.551 29.700 -0.041 0.000 0.755 43 E HN 0.387 nan 8.360 nan 0.000 0.453 44 R N 0.692 121.162 120.500 -0.050 0.000 2.096 44 R HA -0.168 4.172 4.340 -0.001 0.000 0.235 44 R C 2.031 178.311 176.300 -0.033 0.000 1.127 44 R CA 1.733 57.811 56.100 -0.037 0.000 0.968 44 R CB -0.037 30.242 30.300 -0.034 0.000 0.861 44 R HN -0.076 nan 8.270 nan 0.000 0.440 45 E N 0.292 120.470 120.200 -0.037 0.000 2.072 45 E HA -0.148 4.202 4.350 -0.001 0.000 0.190 45 E C 1.995 178.595 176.600 0.001 0.000 0.982 45 E CA 1.183 57.572 56.400 -0.018 0.000 0.803 45 E CB -0.071 29.615 29.700 -0.023 0.000 0.755 45 E HN 0.248 nan 8.360 nan 0.000 0.453 46 R N -0.226 120.269 120.500 -0.008 0.000 2.066 46 R HA -0.095 4.245 4.340 -0.001 0.000 0.232 46 R C 2.412 178.710 176.300 -0.003 0.000 1.131 46 R CA 1.586 57.697 56.100 0.017 0.000 0.955 46 R CB -0.577 29.741 30.300 0.030 0.000 0.851 46 R HN 0.189 nan 8.270 nan 0.000 0.432 47 S N -0.362 115.325 115.700 -0.022 0.000 2.353 47 S HA -0.191 4.279 4.470 -0.001 0.000 0.222 47 S C 2.004 176.581 174.600 -0.039 0.000 1.035 47 S CA 2.221 60.401 58.200 -0.034 0.000 1.025 47 S CB -0.653 62.527 63.200 -0.034 0.000 0.902 47 S HN 0.582 nan 8.310 nan 0.000 0.440 48 T N 0.847 115.378 114.554 -0.037 0.000 2.977 48 T HA 0.031 4.380 4.350 -0.001 0.000 0.271 48 T C 1.673 176.329 174.700 -0.074 0.000 1.105 48 T CA 1.165 63.229 62.100 -0.060 0.000 1.116 48 T CB -0.444 68.394 68.868 -0.050 0.000 0.878 48 T HN 0.418 nan 8.240 nan 0.000 0.509 49 L N 0.110 121.329 121.223 -0.007 0.000 2.023 49 L HA 0.009 4.349 4.340 -0.001 0.000 0.205 49 L C 2.763 179.662 176.870 0.048 0.000 1.073 49 L CA 1.696 56.583 54.840 0.078 0.000 0.745 49 L CB -0.398 41.744 42.059 0.137 0.000 0.900 49 L HN 0.367 nan 8.230 nan 0.000 0.435 50 E N -0.666 119.539 120.200 0.007 0.000 2.333 50 E HA -0.145 4.205 4.350 -0.001 0.000 0.198 50 E C 2.123 178.695 176.600 -0.047 0.000 1.007 50 E CA 1.020 57.417 56.400 -0.006 0.000 0.845 50 E CB 0.051 29.727 29.700 -0.041 0.000 0.766 50 E HN 0.394 nan 8.360 nan 0.000 0.507 51 S N 0.809 116.451 115.700 -0.097 0.000 2.371 51 S HA -0.024 4.445 4.470 -0.001 0.000 0.221 51 S C 1.732 176.198 174.600 -0.225 0.000 1.036 51 S CA 0.592 58.714 58.200 -0.130 0.000 0.965 51 S CB 0.092 63.223 63.200 -0.116 0.000 0.845 51 S HN 0.160 nan 8.310 nan 0.000 0.475 52 K N 0.355 120.495 120.400 -0.433 0.000 2.103 52 K HA 0.048 4.367 4.320 -0.001 0.000 0.204 52 K C 0.902 177.038 176.600 -0.773 0.000 1.052 52 K CA 1.178 57.013 56.287 -0.754 0.000 0.945 52 K CB -0.115 31.568 32.500 -1.362 0.000 0.722 52 K HN 0.347 nan 8.250 nan 0.000 0.443 53 F N -0.852 119.099 119.950 0.002 0.000 2.724 53 F HA 0.312 4.839 4.527 -0.000 0.000 0.306 53 F C 1.118 176.919 175.800 0.001 0.000 1.100 53 F CA -0.182 57.820 58.000 0.004 0.000 1.255 53 F CB 0.329 39.335 39.000 0.010 0.000 1.072 53 F HN 0.065 nan 8.300 nan 0.000 0.589 54 G N 1.865 110.718 108.800 0.089 0.000 2.246 54 G HA2 -0.131 3.828 3.960 -0.001 0.000 0.273 54 G HA3 -0.131 3.828 3.960 -0.001 0.000 0.273 54 G C -0.003 174.941 174.900 0.074 0.000 1.055 54 G CA 0.332 45.466 45.100 0.057 0.000 0.851 54 G HN 0.598 nan 8.290 nan 0.000 0.500 55 V N -4.509 115.465 119.914 0.100 0.000 3.204 55 V HA 0.915 5.034 4.120 -0.001 0.000 0.316 55 V C 0.304 176.428 176.094 0.049 0.000 1.160 55 V CA -1.633 60.718 62.300 0.085 0.000 1.044 55 V CB 1.607 33.496 31.823 0.111 0.000 1.136 55 V HN 0.257 nan 8.190 nan 0.000 0.455 56 K N 0.941 121.372 120.400 0.052 0.000 2.110 56 K HA 0.828 5.148 4.320 -0.001 0.000 0.263 56 K C -0.526 176.043 176.600 -0.051 0.000 0.975 56 K CA -0.128 56.138 56.287 -0.034 0.000 0.895 56 K CB 1.801 34.342 32.500 0.069 0.000 1.060 56 K HN 1.131 nan 8.250 nan 0.000 0.448 57 A N 2.400 125.025 122.820 -0.325 0.000 2.449 57 A HA 0.670 4.990 4.320 -0.001 0.000 0.302 57 A C -1.819 175.509 177.584 -0.427 0.000 1.048 57 A CA -0.711 51.232 52.037 -0.157 0.000 0.708 57 A CB 0.764 19.750 19.000 -0.024 0.000 1.274 57 A HN 0.608 nan 8.150 nan 0.000 0.410 58 Y N -0.063 120.291 120.300 0.090 0.000 2.457 58 Y HA 0.544 5.094 4.550 -0.000 0.000 0.343 58 Y C -0.798 175.194 175.900 0.154 0.000 0.994 58 Y CA -1.018 57.141 58.100 0.099 0.000 1.031 58 Y CB 1.663 40.154 38.460 0.052 0.000 1.246 58 Y HN 0.703 nan 8.280 nan 0.000 0.449 59 Y N 3.702 124.113 120.300 0.184 0.000 2.341 59 Y HA 0.771 5.321 4.550 -0.000 0.000 0.337 59 Y C -1.674 174.311 175.900 0.141 0.000 1.014 59 Y CA -1.585 56.596 58.100 0.136 0.000 1.111 59 Y CB 0.876 39.383 38.460 0.079 0.000 1.194 59 Y HN 0.614 nan 8.280 nan 0.000 0.462 60 L N 6.915 127.752 121.223 -0.643 0.000 2.406 60 L HA 0.377 4.717 4.340 -0.001 0.000 0.272 60 L C -0.647 175.771 176.870 -0.752 0.000 0.980 60 L CA -0.705 53.820 54.840 -0.525 0.000 0.831 60 L CB 1.962 44.054 42.059 0.054 0.000 1.253 60 L HN 0.716 nan 8.230 nan 0.000 0.406 61 N N 2.309 120.588 118.700 -0.701 0.000 2.529 61 N HA 0.689 5.429 4.740 -0.001 0.000 0.278 61 N C -0.812 174.502 175.510 -0.327 0.000 1.146 61 N CA -0.149 52.639 53.050 -0.437 0.000 0.980 61 N CB 1.066 39.476 38.487 -0.130 0.000 1.124 61 N HN 0.739 nan 8.380 nan 0.000 0.458 62 A N 2.417 124.975 122.820 -0.436 0.000 2.534 62 A HA 0.101 4.421 4.320 -0.001 0.000 0.300 62 A C -1.490 175.878 177.584 -0.360 0.000 1.054 62 A CA -0.759 51.064 52.037 -0.356 0.000 0.858 62 A CB 1.002 19.708 19.000 -0.490 0.000 1.333 62 A HN 0.689 nan 8.150 nan 0.000 0.391 63 D N 3.419 123.760 120.400 -0.098 0.000 2.508 63 D HA 0.202 4.842 4.640 -0.001 0.000 0.224 63 D C 0.878 177.168 176.300 -0.017 0.000 1.171 63 D CA -0.177 53.855 54.000 0.054 0.000 1.006 63 D CB -0.041 40.888 40.800 0.215 0.000 1.073 63 D HN 0.512 nan 8.370 nan 0.000 0.513 64 L N 2.121 123.284 121.223 -0.101 0.000 2.814 64 L HA -0.130 4.210 4.340 -0.001 0.000 0.248 64 L C 2.090 178.975 176.870 0.025 0.000 1.169 64 L CA 0.427 55.230 54.840 -0.061 0.000 0.872 64 L CB -0.699 41.295 42.059 -0.108 0.000 1.029 64 L HN 0.281 nan 8.230 nan 0.000 0.452 65 S N -2.639 113.090 115.700 0.048 0.000 2.501 65 S HA -0.052 4.418 4.470 -0.001 0.000 0.220 65 S C 0.764 175.406 174.600 0.070 0.000 0.997 65 S CA -0.263 57.978 58.200 0.068 0.000 0.919 65 S CB 0.000 63.244 63.200 0.074 0.000 0.778 65 S HN 0.415 nan 8.310 nan 0.000 0.523 66 D N 1.261 121.691 120.400 0.051 0.000 2.329 66 D HA 0.566 5.205 4.640 -0.001 0.000 0.232 66 D C 1.230 177.529 176.300 -0.002 0.000 1.088 66 D CA 0.199 54.217 54.000 0.030 0.000 0.835 66 D CB 1.651 42.464 40.800 0.021 0.000 1.078 66 D HN 0.144 nan 8.370 nan 0.000 0.495 67 A N 4.445 127.235 122.820 -0.051 0.000 1.870 67 A HA -0.334 3.986 4.320 -0.001 0.000 0.219 67 A C 1.912 179.359 177.584 -0.229 0.000 1.286 67 A CA 2.300 54.157 52.037 -0.301 0.000 0.682 67 A CB -0.896 17.750 19.000 -0.589 0.000 0.844 67 A HN 0.648 nan 8.150 nan 0.000 0.460 68 Q N -0.610 119.091 119.800 -0.165 0.000 2.112 68 Q HA -0.135 4.205 4.340 -0.001 0.000 0.206 68 Q C 2.107 178.085 176.000 -0.038 0.000 0.987 68 Q CA 2.623 58.369 55.803 -0.094 0.000 0.858 68 Q CB -0.753 27.949 28.738 -0.060 0.000 0.905 68 Q HN 0.653 nan 8.270 nan 0.000 0.420 69 A N -0.904 121.904 122.820 -0.019 0.000 1.883 69 A HA -0.227 4.093 4.320 -0.001 0.000 0.217 69 A C 2.313 179.926 177.584 0.049 0.000 1.186 69 A CA 2.176 54.220 52.037 0.011 0.000 0.624 69 A CB -1.179 17.823 19.000 0.003 0.000 0.822 69 A HN 0.519 nan 8.150 nan 0.000 0.444 70 T N -0.165 114.413 114.554 0.040 0.000 2.684 70 T HA -0.171 4.178 4.350 -0.001 0.000 0.267 70 T C 2.056 176.844 174.700 0.147 0.000 1.036 70 T CA 1.574 63.740 62.100 0.110 0.000 1.148 70 T CB -0.275 68.655 68.868 0.103 0.000 0.863 70 T HN 0.505 nan 8.240 nan 0.000 0.436 71 R N 1.080 121.608 120.500 0.046 0.000 2.073 71 R HA -0.072 4.268 4.340 -0.001 0.000 0.234 71 R C 2.132 178.440 176.300 0.013 0.000 1.134 71 R CA 1.470 57.576 56.100 0.010 0.000 0.952 71 R CB -0.455 29.820 30.300 -0.042 0.000 0.850 71 R HN 0.392 nan 8.270 nan 0.000 0.433 72 D N 0.309 120.723 120.400 0.024 0.000 2.263 72 D HA -0.149 4.491 4.640 -0.001 0.000 0.208 72 D C 1.476 177.805 176.300 0.049 0.000 0.971 72 D CA 0.729 54.739 54.000 0.017 0.000 0.867 72 D CB -0.167 40.644 40.800 0.018 0.000 0.929 72 D HN 0.075 nan 8.370 nan 0.000 0.492 73 F N 3.088 123.002 119.950 -0.061 0.000 1.999 73 F HA -0.187 4.340 4.527 -0.000 0.000 0.293 73 F C 2.188 177.946 175.800 -0.070 0.000 1.173 73 F CA 1.040 58.998 58.000 -0.071 0.000 1.162 73 F CB -0.770 38.188 39.000 -0.071 0.000 0.981 73 F HN -0.135 nan 8.300 nan 0.000 0.479 74 I N 1.045 121.305 120.570 -0.518 0.000 2.381 74 I HA -0.266 3.903 4.170 -0.001 0.000 0.255 74 I C 2.167 178.066 176.117 -0.363 0.000 1.140 74 I CA 1.761 62.710 61.300 -0.585 0.000 1.404 74 I CB -2.774 35.064 38.000 -0.269 0.000 1.075 74 I HN 0.296 nan 8.210 nan 0.000 0.433 75 A N 1.897 124.583 122.820 -0.222 0.000 1.855 75 A HA -0.187 4.133 4.320 -0.001 0.000 0.215 75 A C 2.393 179.873 177.584 -0.173 0.000 1.191 75 A CA 1.958 53.902 52.037 -0.156 0.000 0.613 75 A CB -0.619 18.324 19.000 -0.095 0.000 0.829 75 A HN 0.505 nan 8.150 nan 0.000 0.442 76 K N -0.154 120.144 120.400 -0.169 0.000 2.148 76 K HA 0.012 4.331 4.320 -0.001 0.000 0.204 76 K C 2.266 178.731 176.600 -0.225 0.000 1.050 76 K CA 0.944 57.141 56.287 -0.150 0.000 0.942 76 K CB -0.320 32.131 32.500 -0.081 0.000 0.724 76 K HN 0.446 nan 8.250 nan 0.000 0.446 77 A N 1.824 124.421 122.820 -0.372 0.000 1.851 77 A HA -0.185 4.134 4.320 -0.001 0.000 0.216 77 A C 2.447 179.846 177.584 -0.309 0.000 1.195 77 A CA 2.072 53.854 52.037 -0.424 0.000 0.622 77 A CB -1.014 17.542 19.000 -0.741 0.000 0.831 77 A HN 0.323 nan 8.150 nan 0.000 0.444 78 A N -0.524 122.133 122.820 -0.272 0.000 1.917 78 A HA -0.249 4.071 4.320 -0.001 0.000 0.219 78 A C 2.038 179.510 177.584 -0.187 0.000 1.182 78 A CA 2.079 53.997 52.037 -0.198 0.000 0.633 78 A CB -0.690 18.216 19.000 -0.156 0.000 0.819 78 A HN 0.717 nan 8.150 nan 0.000 0.448 79 E N -0.263 119.830 120.200 -0.178 0.000 2.097 79 E HA -0.188 4.161 4.350 -0.001 0.000 0.196 79 E C 2.098 178.580 176.600 -0.197 0.000 1.000 79 E CA 1.300 57.608 56.400 -0.152 0.000 0.804 79 E CB -0.270 29.357 29.700 -0.122 0.000 0.740 79 E HN 0.568 nan 8.360 nan 0.000 0.454 80 A N 0.497 123.149 122.820 -0.280 0.000 1.929 80 A HA -0.065 4.255 4.320 -0.001 0.000 0.216 80 A C 2.117 179.311 177.584 -0.650 0.000 1.176 80 A CA 0.836 52.592 52.037 -0.468 0.000 0.628 80 A CB -0.383 18.281 19.000 -0.560 0.000 0.816 80 A HN 0.305 nan 8.150 nan 0.000 0.444 81 L N -1.051 119.887 121.223 -0.477 0.000 2.395 81 L HA 0.141 4.481 4.340 -0.001 0.000 0.218 81 L C 1.549 178.314 176.870 -0.175 0.000 1.130 81 L CA 0.576 55.222 54.840 -0.324 0.000 0.826 81 L CB -0.249 41.691 42.059 -0.199 0.000 0.941 81 L HN 0.571 nan 8.230 nan 0.000 0.451 82 G N 0.283 108.985 108.800 -0.163 0.000 2.272 82 G HA2 0.016 3.975 3.960 -0.001 0.000 0.280 82 G HA3 0.016 3.975 3.960 -0.001 0.000 0.280 82 G C 0.406 175.260 174.900 -0.077 0.000 1.067 82 G CA 0.174 45.213 45.100 -0.100 0.000 0.902 82 G HN 0.812 nan 8.290 nan 0.000 0.500 83 G N -1.560 107.188 108.800 -0.086 0.000 2.359 83 G HA2 0.475 4.435 3.960 -0.001 0.000 0.303 83 G HA3 0.475 4.435 3.960 -0.001 0.000 0.303 83 G C -1.229 173.634 174.900 -0.061 0.000 1.293 83 G CA -0.331 44.734 45.100 -0.060 0.000 0.964 83 G HN 1.373 nan 8.290 nan 0.000 0.531 84 L N 0.903 122.109 121.223 -0.029 0.000 2.680 84 L HA 0.383 4.723 4.340 -0.001 0.000 0.260 84 L C -0.298 176.599 176.870 0.045 0.000 0.975 84 L CA -0.689 54.140 54.840 -0.020 0.000 0.920 84 L CB 1.450 43.473 42.059 -0.059 0.000 1.234 84 L HN 0.781 nan 8.230 nan 0.000 0.429 85 D N 3.730 124.189 120.400 0.098 0.000 2.431 85 D HA 0.278 4.917 4.640 -0.001 0.000 0.235 85 D C 0.307 176.747 176.300 0.234 0.000 0.980 85 D CA 0.805 54.961 54.000 0.260 0.000 0.912 85 D CB 1.455 42.443 40.800 0.313 0.000 1.056 85 D HN 0.295 nan 8.370 nan 0.000 0.494 86 I N 2.082 122.736 120.570 0.139 0.000 2.439 86 I HA 0.207 4.377 4.170 -0.001 0.000 0.285 86 I C -1.158 174.975 176.117 0.027 0.000 1.021 86 I CA -0.899 60.448 61.300 0.079 0.000 1.091 86 I CB 2.449 40.514 38.000 0.108 0.000 1.242 86 I HN -0.160 nan 8.210 nan 0.000 0.439 87 L N 8.588 129.810 121.223 -0.002 0.000 2.313 87 L HA 0.621 4.961 4.340 -0.001 0.000 0.283 87 L C -0.994 175.880 176.870 0.007 0.000 1.013 87 L CA -0.370 54.470 54.840 -0.001 0.000 0.816 87 L CB 1.691 43.737 42.059 -0.020 0.000 1.236 87 L HN 0.334 nan 8.230 nan 0.000 0.419 88 V N 5.102 125.034 119.914 0.030 0.000 2.304 88 V HA 0.376 4.495 4.120 -0.001 0.000 0.278 88 V C -0.381 175.738 176.094 0.042 0.000 1.018 88 V CA -0.595 61.723 62.300 0.030 0.000 0.814 88 V CB 0.965 32.810 31.823 0.037 0.000 1.021 88 V HN 0.812 nan 8.190 nan 0.000 0.440 89 N N 3.662 122.379 118.700 0.028 0.000 2.448 89 N HA 0.132 4.872 4.740 -0.001 0.000 0.250 89 N C 0.813 176.335 175.510 0.021 0.000 1.136 89 N CA -0.122 52.946 53.050 0.030 0.000 0.953 89 N CB 0.407 38.904 38.487 0.017 0.000 1.251 89 N HN 0.704 nan 8.380 nan 0.000 0.502 90 N N 1.976 120.694 118.700 0.030 0.000 2.545 90 N HA 0.127 4.867 4.740 -0.001 0.000 0.190 90 N C 0.004 175.533 175.510 0.032 0.000 1.043 90 N CA -0.134 52.935 53.050 0.031 0.000 0.879 90 N CB 0.225 38.738 38.487 0.043 0.000 1.210 90 N HN 0.460 nan 8.380 nan 0.000 0.437 91 A N -0.069 122.766 122.820 0.024 0.000 2.598 91 A HA 0.441 4.761 4.320 -0.001 0.000 0.239 91 A C 0.575 178.181 177.584 0.037 0.000 1.032 91 A CA 0.945 52.997 52.037 0.025 0.000 0.760 91 A CB -0.845 18.149 19.000 -0.010 0.000 0.946 91 A HN 0.527 nan 8.150 nan 0.000 0.512 92 G N 0.835 109.676 108.800 0.069 0.000 2.632 92 G HA2 0.595 4.554 3.960 -0.001 0.000 0.292 92 G HA3 0.595 4.554 3.960 -0.001 0.000 0.292 92 G C -0.854 174.133 174.900 0.145 0.000 1.465 92 G CA -0.152 44.999 45.100 0.086 0.000 0.824 92 G HN 1.579 nan 8.290 nan 0.000 0.509 93 I N -1.879 118.793 120.570 0.170 0.000 2.730 93 I HA 0.851 5.021 4.170 -0.001 0.000 0.298 93 I C -1.103 175.204 176.117 0.317 0.000 1.089 93 I CA -1.271 60.153 61.300 0.206 0.000 1.041 93 I CB 2.531 40.620 38.000 0.148 0.000 1.235 93 I HN 0.434 nan 8.210 nan 0.000 0.423 94 Q N 3.588 123.559 119.800 0.285 0.000 2.337 94 Q HA 0.515 4.854 4.340 -0.001 0.000 0.266 94 Q C -1.789 174.385 176.000 0.290 0.000 1.023 94 Q CA -0.268 55.700 55.803 0.275 0.000 0.829 94 Q CB 1.326 30.124 28.738 0.100 0.000 1.306 94 Q HN 0.792 nan 8.270 nan 0.000 0.449 95 H N 0.830 120.027 119.070 0.211 0.000 2.877 95 H HA 0.592 5.147 4.556 -0.001 0.000 0.347 95 H C -1.337 174.124 175.328 0.223 0.000 1.042 95 H CA -0.283 55.860 56.048 0.159 0.000 1.276 95 H CB 1.546 31.373 29.762 0.108 0.000 1.681 95 H HN 0.630 nan 8.280 nan 0.000 0.521 96 T N 3.488 117.815 114.554 -0.378 0.000 2.829 96 T HA 0.841 5.191 4.350 -0.001 0.000 0.282 96 T C -0.910 173.585 174.700 -0.341 0.000 0.990 96 T CA 0.201 62.185 62.100 -0.193 0.000 1.028 96 T CB 0.941 69.760 68.868 -0.081 0.000 0.951 96 T HN 0.848 nan 8.240 nan 0.000 0.460 97 A N 4.258 127.071 122.820 -0.012 0.000 2.583 97 A HA 0.575 4.895 4.320 -0.001 0.000 0.300 97 A C -3.237 174.492 177.584 0.242 0.000 0.966 97 A CA -1.344 50.709 52.037 0.026 0.000 0.673 97 A CB 0.435 19.334 19.000 -0.168 0.000 1.297 97 A HN 0.513 nan 8.150 nan 0.000 0.418 98 P HA 0.438 nan 4.420 nan 0.000 0.278 98 P C 1.057 178.474 177.300 0.196 0.000 1.238 98 P CA -0.307 62.882 63.100 0.147 0.000 0.794 98 P CB 0.612 32.361 31.700 0.082 0.000 0.955 99 I N 2.032 122.690 120.570 0.147 0.000 2.109 99 I HA -0.370 3.800 4.170 -0.001 0.000 0.233 99 I C 2.473 178.661 176.117 0.120 0.000 1.005 99 I CA 2.223 63.597 61.300 0.123 0.000 1.294 99 I CB -1.059 36.955 38.000 0.024 0.000 1.005 99 I HN 0.499 nan 8.210 nan 0.000 0.392 100 E N 1.566 121.805 120.200 0.064 0.000 2.324 100 E HA -0.299 4.051 4.350 -0.001 0.000 0.205 100 E C 1.322 177.963 176.600 0.069 0.000 1.031 100 E CA 2.154 58.581 56.400 0.046 0.000 0.836 100 E CB -0.543 29.175 29.700 0.030 0.000 0.742 100 E HN 0.731 nan 8.360 nan 0.000 0.491 101 E N -0.618 119.646 120.200 0.107 0.000 2.434 101 E HA 0.131 4.481 4.350 -0.001 0.000 0.207 101 E C -0.135 176.553 176.600 0.146 0.000 0.929 101 E CA -0.585 55.874 56.400 0.098 0.000 1.001 101 E CB 0.035 29.773 29.700 0.064 0.000 1.016 101 E HN 0.080 nan 8.360 nan 0.000 0.502 102 F N 3.880 123.879 119.950 0.083 0.000 2.512 102 F HA -0.023 4.503 4.527 -0.000 0.000 0.406 102 F C -1.993 173.906 175.800 0.164 0.000 0.990 102 F CA -1.634 56.459 58.000 0.155 0.000 1.137 102 F CB 0.316 39.430 39.000 0.191 0.000 0.960 102 F HN -0.151 nan 8.300 nan 0.000 0.533 103 P HA -0.111 nan 4.420 nan 0.000 0.261 103 P C 0.687 178.125 177.300 0.231 0.000 1.173 103 P CA 0.254 63.395 63.100 0.068 0.000 0.760 103 P CB 0.943 32.609 31.700 -0.056 0.000 0.783 104 V N 2.925 122.946 119.914 0.179 0.000 2.515 104 V HA -0.217 3.902 4.120 -0.001 0.000 0.250 104 V C 1.451 177.683 176.094 0.230 0.000 1.058 104 V CA 2.101 64.523 62.300 0.204 0.000 1.064 104 V CB -0.617 31.264 31.823 0.097 0.000 0.675 104 V HN 0.463 nan 8.190 nan 0.000 0.461 105 D N -0.487 119.996 120.400 0.140 0.000 2.178 105 D HA -0.089 4.550 4.640 -0.001 0.000 0.202 105 D C 2.250 178.622 176.300 0.119 0.000 0.974 105 D CA 0.753 54.818 54.000 0.108 0.000 0.841 105 D CB -0.051 40.774 40.800 0.042 0.000 0.953 105 D HN 0.297 nan 8.370 nan 0.000 0.478 106 K N -0.042 120.425 120.400 0.111 0.000 2.062 106 K HA -0.079 4.240 4.320 -0.001 0.000 0.205 106 K C 1.991 178.809 176.600 0.365 0.000 1.051 106 K CA 0.263 56.603 56.287 0.089 0.000 0.941 106 K CB -0.673 31.687 32.500 -0.233 0.000 0.719 106 K HN 0.358 nan 8.250 nan 0.000 0.440 107 W N 3.037 124.574 121.300 0.394 0.000 2.335 107 W HA -0.224 4.436 4.660 -0.001 0.000 0.311 107 W C 1.150 177.759 176.519 0.151 0.000 1.213 107 W CA 1.521 59.050 57.345 0.306 0.000 1.274 107 W CB -0.385 29.200 29.460 0.209 0.000 1.148 107 W HN 0.109 nan 8.180 nan 0.000 0.498 108 N N 0.984 119.896 118.700 0.354 0.000 2.166 108 N HA -0.145 4.595 4.740 -0.001 0.000 0.186 108 N C 1.929 177.475 175.510 0.059 0.000 1.019 108 N CA 2.155 55.321 53.050 0.194 0.000 0.856 108 N CB -1.019 37.597 38.487 0.215 0.000 0.993 108 N HN 0.220 nan 8.380 nan 0.000 0.426 109 A N 1.141 124.005 122.820 0.074 0.000 1.930 109 A HA -0.030 4.290 4.320 -0.001 0.000 0.217 109 A C 2.318 179.913 177.584 0.018 0.000 1.175 109 A CA 0.812 52.877 52.037 0.046 0.000 0.627 109 A CB -0.496 18.530 19.000 0.042 0.000 0.815 109 A HN 0.186 nan 8.150 nan 0.000 0.443 110 I N -1.022 119.546 120.570 -0.004 0.000 2.233 110 I HA -0.180 3.990 4.170 -0.001 0.000 0.243 110 I C 2.144 178.170 176.117 -0.150 0.000 1.093 110 I CA 0.919 62.194 61.300 -0.041 0.000 1.380 110 I CB -0.240 37.755 38.000 -0.010 0.000 1.067 110 I HN 0.208 nan 8.210 nan 0.000 0.413 111 I N 1.203 121.605 120.570 -0.281 0.000 2.286 111 I HA -0.250 3.919 4.170 -0.001 0.000 0.248 111 I C 2.652 178.698 176.117 -0.118 0.000 1.115 111 I CA 1.545 62.678 61.300 -0.278 0.000 1.392 111 I CB -0.660 37.125 38.000 -0.359 0.000 1.065 111 I HN 0.129 nan 8.210 nan 0.000 0.418 112 A N -0.610 122.179 122.820 -0.052 0.000 1.972 112 A HA -0.151 4.169 4.320 -0.001 0.000 0.219 112 A C 2.182 179.785 177.584 0.032 0.000 1.169 112 A CA 1.784 53.833 52.037 0.020 0.000 0.635 112 A CB -0.554 18.475 19.000 0.049 0.000 0.810 112 A HN 0.397 nan 8.150 nan 0.000 0.446 113 L N -1.032 120.195 121.223 0.007 0.000 2.356 113 L HA 0.232 4.572 4.340 -0.001 0.000 0.193 113 L C 1.490 178.351 176.870 -0.015 0.000 1.087 113 L CA 1.549 56.398 54.840 0.016 0.000 0.817 113 L CB -0.539 41.540 42.059 0.033 0.000 1.035 113 L HN 0.203 nan 8.230 nan 0.000 0.482 114 N N -0.541 118.128 118.700 -0.052 0.000 2.348 114 N HA -0.131 4.609 4.740 -0.001 0.000 0.185 114 N C 1.250 176.689 175.510 -0.119 0.000 1.019 114 N CA 1.684 54.670 53.050 -0.107 0.000 0.880 114 N CB 0.050 38.426 38.487 -0.184 0.000 0.965 114 N HN 0.379 nan 8.380 nan 0.000 0.437 115 L N -1.600 119.563 121.223 -0.100 0.000 2.920 115 L HA 0.317 4.657 4.340 -0.001 0.000 0.168 115 L C 1.756 178.595 176.870 -0.051 0.000 1.141 115 L CA 0.729 55.513 54.840 -0.092 0.000 0.859 115 L CB -0.774 41.207 42.059 -0.131 0.000 1.398 115 L HN -0.179 nan 8.230 nan 0.000 0.517 116 S N 0.697 116.369 115.700 -0.045 0.000 2.374 116 S HA -0.196 4.274 4.470 -0.001 0.000 0.227 116 S C 2.030 176.645 174.600 0.024 0.000 1.037 116 S CA 1.497 59.677 58.200 -0.035 0.000 1.024 116 S CB -0.699 62.522 63.200 0.036 0.000 0.861 116 S HN 0.641 nan 8.310 nan 0.000 0.456 117 A N 1.014 123.881 122.820 0.078 0.000 1.917 117 A HA -0.104 4.216 4.320 -0.001 0.000 0.219 117 A C 2.326 179.954 177.584 0.072 0.000 1.182 117 A CA 1.746 53.849 52.037 0.110 0.000 0.633 117 A CB -0.962 18.077 19.000 0.065 0.000 0.819 117 A HN 0.366 nan 8.150 nan 0.000 0.448 118 V N -1.064 118.871 119.914 0.035 0.000 2.343 118 V HA -0.248 3.872 4.120 -0.001 0.000 0.247 118 V C 2.212 178.327 176.094 0.035 0.000 1.051 118 V CA 2.171 64.487 62.300 0.025 0.000 1.036 118 V CB -0.973 30.853 31.823 0.005 0.000 0.654 118 V HN 0.665 nan 8.190 nan 0.000 0.451 119 F N 0.996 120.865 119.950 -0.137 0.000 2.009 119 F HA -0.177 4.350 4.527 -0.001 0.000 0.293 119 F C 2.642 178.373 175.800 -0.115 0.000 1.156 119 F CA 2.107 60.001 58.000 -0.177 0.000 1.168 119 F CB -0.935 37.876 39.000 -0.315 0.000 0.981 119 F HN 0.213 nan 8.300 nan 0.000 0.475 120 H N 0.209 119.155 119.070 -0.208 0.000 2.321 120 H HA -0.161 4.395 4.556 -0.001 0.000 0.295 120 H C 2.502 177.703 175.328 -0.211 0.000 1.102 120 H CA 1.375 57.245 56.048 -0.296 0.000 1.266 120 H CB -1.443 28.300 29.762 -0.031 0.000 1.363 120 H HN 0.507 nan 8.280 nan 0.000 0.492 121 G N 0.063 108.883 108.800 0.033 0.000 2.491 121 G HA2 -0.311 3.649 3.960 -0.001 0.000 0.218 121 G HA3 -0.311 3.649 3.960 -0.001 0.000 0.218 121 G C 1.880 176.745 174.900 -0.059 0.000 1.180 121 G CA 1.894 47.008 45.100 0.024 0.000 0.774 121 G HN 0.412 nan 8.290 nan 0.000 0.562 122 T N 1.665 116.158 114.554 -0.103 0.000 2.746 122 T HA 0.017 4.367 4.350 -0.001 0.000 0.267 122 T C 2.813 177.407 174.700 -0.176 0.000 1.039 122 T CA 1.646 63.673 62.100 -0.122 0.000 1.142 122 T CB -0.495 68.313 68.868 -0.101 0.000 0.866 122 T HN 0.427 nan 8.240 nan 0.000 0.444 123 A N 1.800 124.431 122.820 -0.315 0.000 1.869 123 A HA -0.053 4.267 4.320 -0.001 0.000 0.218 123 A C 2.676 180.157 177.584 -0.171 0.000 1.203 123 A CA 2.338 54.185 52.037 -0.317 0.000 0.638 123 A CB -1.359 17.334 19.000 -0.511 0.000 0.831 123 A HN 0.538 nan 8.150 nan 0.000 0.450 124 A N -0.645 122.092 122.820 -0.139 0.000 1.933 124 A HA 0.182 4.502 4.320 -0.001 0.000 0.218 124 A C 2.513 180.043 177.584 -0.091 0.000 1.175 124 A CA 2.210 54.190 52.037 -0.096 0.000 0.628 124 A CB -1.045 17.909 19.000 -0.078 0.000 0.814 124 A HN 1.147 nan 8.150 nan 0.000 0.444 125 A N 0.072 122.836 122.820 -0.093 0.000 1.845 125 A HA -0.089 4.230 4.320 -0.001 0.000 0.215 125 A C 2.139 179.678 177.584 -0.074 0.000 1.195 125 A CA 1.515 53.502 52.037 -0.083 0.000 0.616 125 A CB -0.823 18.131 19.000 -0.076 0.000 0.832 125 A HN 0.473 nan 8.150 nan 0.000 0.443 126 L N -0.420 120.756 121.223 -0.078 0.000 2.030 126 L HA -0.243 4.097 4.340 -0.001 0.000 0.222 126 L C -0.262 176.577 176.870 -0.052 0.000 1.082 126 L CA 2.338 57.138 54.840 -0.067 0.000 0.785 126 L CB -1.811 40.206 42.059 -0.069 0.000 0.895 126 L HN 0.256 nan 8.230 nan 0.000 0.439 127 P HA -0.223 nan 4.420 nan 0.000 0.216 127 P C 1.771 179.051 177.300 -0.033 0.000 1.157 127 P CA 1.706 64.782 63.100 -0.040 0.000 0.880 127 P CB -0.026 31.648 31.700 -0.042 0.000 0.791 128 I N -2.209 118.338 120.570 -0.038 0.000 2.179 128 I HA -0.247 3.922 4.170 -0.001 0.000 0.242 128 I C 2.420 178.531 176.117 -0.011 0.000 1.088 128 I CA 1.677 62.959 61.300 -0.030 0.000 1.357 128 I CB -0.603 37.373 38.000 -0.041 0.000 1.051 128 I HN -0.072 nan 8.210 nan 0.000 0.409 129 M N -0.269 119.323 119.600 -0.014 0.000 2.156 129 M HA -0.185 4.295 4.480 -0.001 0.000 0.264 129 M C 2.371 178.673 176.300 0.003 0.000 1.067 129 M CA 1.666 56.969 55.300 0.005 0.000 1.131 129 M CB -0.402 32.181 32.600 -0.029 0.000 1.368 129 M HN 0.199 nan 8.290 nan 0.000 0.416 130 Q N 0.328 120.117 119.800 -0.018 0.000 2.030 130 Q HA -0.198 4.142 4.340 -0.001 0.000 0.204 130 Q C 2.202 178.202 176.000 -0.001 0.000 0.986 130 Q CA 1.363 57.156 55.803 -0.016 0.000 0.843 130 Q CB -0.242 28.482 28.738 -0.023 0.000 0.904 130 Q HN 0.222 nan 8.270 nan 0.000 0.420 131 K N 1.094 121.492 120.400 -0.003 0.000 2.032 131 K HA -0.270 4.050 4.320 -0.001 0.000 0.218 131 K C 1.950 178.558 176.600 0.014 0.000 1.054 131 K CA 1.991 58.279 56.287 0.000 0.000 0.941 131 K CB -0.277 32.219 32.500 -0.006 0.000 0.720 131 K HN 0.340 nan 8.250 nan 0.000 0.449 132 Q N -1.765 118.051 119.800 0.027 0.000 1.975 132 Q HA -0.115 4.225 4.340 -0.001 0.000 0.205 132 Q C 1.248 177.289 176.000 0.068 0.000 0.990 132 Q CA 1.702 57.534 55.803 0.049 0.000 0.845 132 Q CB -0.098 28.689 28.738 0.081 0.000 0.913 132 Q HN 0.678 nan 8.270 nan 0.000 0.420 133 G N -1.368 107.486 108.800 0.090 0.000 2.173 133 G HA2 -0.146 3.814 3.960 -0.001 0.000 0.142 133 G HA3 -0.146 3.814 3.960 -0.001 0.000 0.142 133 G C -1.079 173.933 174.900 0.188 0.000 1.019 133 G CA -0.239 44.919 45.100 0.095 0.000 0.699 133 G HN 0.266 nan 8.290 nan 0.000 0.495 134 W N -0.297 120.984 121.300 -0.033 0.000 3.363 134 W HA 0.578 5.237 4.660 -0.001 0.000 0.306 134 W C -0.209 176.287 176.519 -0.039 0.000 1.253 134 W CA 0.378 57.702 57.345 -0.036 0.000 1.195 134 W CB 1.689 31.128 29.460 -0.036 0.000 1.366 134 W HN 0.932 nan 8.180 nan 0.000 0.551 135 G N 3.496 111.857 108.800 -0.732 0.000 2.596 135 G HA2 0.532 4.492 3.960 -0.001 0.000 0.296 135 G HA3 0.532 4.492 3.960 -0.001 0.000 0.296 135 G C -2.242 172.157 174.900 -0.836 0.000 1.513 135 G CA -1.112 43.644 45.100 -0.573 0.000 0.851 135 G HN 0.258 nan 8.290 nan 0.000 0.548 136 R N 1.389 121.571 120.500 -0.530 0.000 2.468 136 R HA 0.389 4.728 4.340 -0.001 0.000 0.302 136 R C -0.764 175.431 176.300 -0.175 0.000 1.041 136 R CA -0.614 55.262 56.100 -0.373 0.000 0.899 136 R CB 1.454 31.581 30.300 -0.288 0.000 1.167 136 R HN 0.520 nan 8.270 nan 0.000 0.483 137 I N 5.022 125.500 120.570 -0.153 0.000 2.330 137 I HA 0.415 4.585 4.170 -0.001 0.000 0.289 137 I C 0.227 176.301 176.117 -0.071 0.000 1.001 137 I CA -0.555 60.690 61.300 -0.092 0.000 1.193 137 I CB 1.351 39.299 38.000 -0.087 0.000 1.345 137 I HN 0.359 nan 8.210 nan 0.000 0.461 138 I N 6.450 126.995 120.570 -0.042 0.000 2.405 138 I HA 0.264 4.434 4.170 -0.001 0.000 0.280 138 I C -0.404 175.703 176.117 -0.017 0.000 1.027 138 I CA -0.377 60.906 61.300 -0.027 0.000 1.161 138 I CB 0.769 38.763 38.000 -0.012 0.000 1.300 138 I HN 0.560 nan 8.210 nan 0.000 0.463 139 N N 6.689 125.374 118.700 -0.025 0.000 2.472 139 N HA 0.429 5.169 4.740 -0.001 0.000 0.277 139 N C -0.564 174.930 175.510 -0.027 0.000 1.081 139 N CA -0.453 52.582 53.050 -0.025 0.000 0.973 139 N CB 1.615 40.081 38.487 -0.035 0.000 1.105 139 N HN 0.475 nan 8.380 nan 0.000 0.470 140 I N 2.737 123.294 120.570 -0.021 0.000 2.282 140 I HA 0.188 4.357 4.170 -0.001 0.000 0.290 140 I C 0.843 176.932 176.117 -0.047 0.000 1.090 140 I CA -0.162 61.125 61.300 -0.020 0.000 1.231 140 I CB 0.539 38.542 38.000 0.005 0.000 1.434 140 I HN 0.682 nan 8.210 nan 0.000 0.487 141 A N 4.675 127.454 122.820 -0.068 0.000 3.585 141 A HA 0.695 5.015 4.320 -0.001 0.000 0.191 141 A C 0.504 178.026 177.584 -0.104 0.000 1.981 141 A CA 0.495 52.469 52.037 -0.106 0.000 1.145 141 A CB 0.452 19.379 19.000 -0.121 0.000 1.217 141 A HN 0.614 nan 8.150 nan 0.000 0.404 142 S N -5.282 110.337 115.700 -0.134 0.000 2.716 142 S HA 0.346 4.816 4.470 -0.001 0.000 0.277 142 S C 0.492 174.914 174.600 -0.296 0.000 0.874 142 S CA 0.515 58.608 58.200 -0.179 0.000 1.049 142 S CB -0.397 62.755 63.200 -0.080 0.000 1.319 142 S HN 2.020 nan 8.310 nan 0.000 0.457 143 A N 1.521 124.018 122.820 -0.538 0.000 1.958 143 A HA -0.100 4.220 4.320 -0.001 0.000 0.221 143 A C 1.411 178.697 177.584 -0.496 0.000 1.178 143 A CA 2.250 53.841 52.037 -0.743 0.000 0.642 143 A CB -1.465 16.546 19.000 -1.649 0.000 0.816 143 A HN 0.941 nan 8.150 nan 0.000 0.453 144 H N -1.188 117.636 119.070 -0.411 0.000 2.573 144 H HA 0.127 4.683 4.556 -0.001 0.000 0.279 144 H C 1.722 177.041 175.328 -0.016 0.000 1.066 144 H CA -0.149 55.823 56.048 -0.127 0.000 1.179 144 H CB 0.024 29.826 29.762 0.067 0.000 1.303 144 H HN 0.540 nan 8.280 nan 0.000 0.626 145 G N -0.731 108.014 108.800 -0.091 0.000 2.848 145 G HA2 0.061 4.021 3.960 -0.001 0.000 0.213 145 G HA3 0.061 4.021 3.960 -0.001 0.000 0.213 145 G C 1.133 175.568 174.900 -0.775 0.000 1.101 145 G CA -0.153 44.773 45.100 -0.290 0.000 0.778 145 G HN 0.229 nan 8.290 nan 0.000 0.536 146 L N 0.148 121.108 121.223 -0.439 0.000 2.467 146 L HA 0.319 4.659 4.340 -0.001 0.000 0.213 146 L C 0.946 177.765 176.870 -0.084 0.000 1.053 146 L CA 0.180 54.816 54.840 -0.341 0.000 0.847 146 L CB 0.342 42.279 42.059 -0.203 0.000 1.075 146 L HN 0.139 nan 8.230 nan 0.000 0.479 147 V N -3.160 116.786 119.914 0.052 0.000 3.164 147 V HA 0.955 5.075 4.120 -0.001 0.000 0.313 147 V C -0.723 175.538 176.094 0.278 0.000 1.188 147 V CA -0.644 61.767 62.300 0.185 0.000 1.058 147 V CB 1.672 33.578 31.823 0.138 0.000 1.110 147 V HN -0.021 nan 8.190 nan 0.000 0.453 148 A N 0.345 123.282 122.820 0.195 0.000 2.430 148 A HA 0.967 5.287 4.320 -0.001 0.000 0.300 148 A C -0.321 177.311 177.584 0.081 0.000 1.124 148 A CA -0.558 51.520 52.037 0.068 0.000 0.766 148 A CB 1.842 20.823 19.000 -0.032 0.000 1.328 148 A HN 1.162 nan 8.150 nan 0.000 0.424 149 S N -1.063 114.566 115.700 -0.117 0.000 2.632 149 S HA 0.598 5.068 4.470 -0.001 0.000 0.289 149 S C -0.298 174.286 174.600 -0.027 0.000 1.115 149 S CA -0.489 57.720 58.200 0.014 0.000 0.889 149 S CB 1.651 64.931 63.200 0.134 0.000 1.116 149 S HN 0.758 nan 8.310 nan 0.000 0.486 150 V N 3.334 123.273 119.914 0.041 0.000 3.139 150 V HA 0.072 4.191 4.120 -0.001 0.000 0.307 150 V C 0.607 176.728 176.094 0.045 0.000 1.095 150 V CA -0.154 62.170 62.300 0.040 0.000 1.160 150 V CB -0.048 31.809 31.823 0.056 0.000 1.003 150 V HN 1.015 nan 8.190 nan 0.000 0.489 151 N N 2.233 120.969 118.700 0.060 0.000 2.693 151 N HA -0.216 4.524 4.740 -0.001 0.000 0.250 151 N C 0.311 175.907 175.510 0.144 0.000 1.033 151 N CA 1.142 54.260 53.050 0.112 0.000 0.747 151 N CB -0.722 37.828 38.487 0.105 0.000 0.964 151 N HN 0.792 nan 8.380 nan 0.000 0.540 152 K N -0.685 119.749 120.400 0.057 0.000 2.826 152 K HA 0.135 4.455 4.320 -0.001 0.000 0.206 152 K C 1.245 177.825 176.600 -0.033 0.000 1.116 152 K CA 0.306 56.624 56.287 0.050 0.000 1.045 152 K CB 0.574 33.044 32.500 -0.049 0.000 0.758 152 K HN 0.250 nan 8.250 nan 0.000 0.465 153 S N 1.008 116.644 115.700 -0.107 0.000 2.414 153 S HA -0.347 4.123 4.470 -0.001 0.000 0.238 153 S C 2.239 176.752 174.600 -0.146 0.000 1.055 153 S CA 1.637 59.770 58.200 -0.112 0.000 1.174 153 S CB -0.581 62.559 63.200 -0.101 0.000 1.087 153 S HN 0.379 nan 8.310 nan 0.000 0.428 154 A N 0.970 123.551 122.820 -0.397 0.000 1.884 154 A HA -0.154 4.166 4.320 -0.001 0.000 0.219 154 A C 2.135 179.524 177.584 -0.325 0.000 1.197 154 A CA 2.066 53.736 52.037 -0.612 0.000 0.637 154 A CB -1.467 17.218 19.000 -0.525 0.000 0.827 154 A HN 0.703 nan 8.150 nan 0.000 0.450 155 Y N 0.434 120.621 120.300 -0.189 0.000 2.145 155 Y HA -0.183 4.367 4.550 -0.000 0.000 0.286 155 Y C 2.432 178.279 175.900 -0.087 0.000 1.145 155 Y CA 2.083 60.135 58.100 -0.079 0.000 1.148 155 Y CB -0.205 38.277 38.460 0.036 0.000 0.981 155 Y HN 0.081 nan 8.280 nan 0.000 0.507 156 V N 0.127 120.087 119.914 0.077 0.000 2.427 156 V HA -0.281 3.839 4.120 -0.001 0.000 0.248 156 V C 2.610 178.672 176.094 -0.053 0.000 1.051 156 V CA 1.502 63.815 62.300 0.022 0.000 1.048 156 V CB -1.567 30.205 31.823 -0.084 0.000 0.666 156 V HN 0.545 nan 8.190 nan 0.000 0.456 157 A N 0.438 123.177 122.820 -0.135 0.000 1.851 157 A HA -0.182 4.137 4.320 -0.001 0.000 0.216 157 A C 2.477 179.980 177.584 -0.135 0.000 1.195 157 A CA 2.472 54.428 52.037 -0.134 0.000 0.622 157 A CB -1.071 17.832 19.000 -0.161 0.000 0.831 157 A HN 0.565 nan 8.150 nan 0.000 0.444 158 A N -0.311 122.362 122.820 -0.246 0.000 1.849 158 A HA -0.227 4.092 4.320 -0.001 0.000 0.217 158 A C 2.106 179.586 177.584 -0.174 0.000 1.202 158 A CA 2.190 54.085 52.037 -0.237 0.000 0.629 158 A CB -0.550 18.267 19.000 -0.306 0.000 0.834 158 A HN 0.383 nan 8.150 nan 0.000 0.447 159 K N -0.769 119.501 120.400 -0.216 0.000 2.074 159 K HA -0.206 4.114 4.320 -0.001 0.000 0.209 159 K C 1.842 178.395 176.600 -0.078 0.000 1.048 159 K CA 2.071 58.252 56.287 -0.177 0.000 0.926 159 K CB -0.862 31.507 32.500 -0.218 0.000 0.713 159 K HN 0.720 nan 8.250 nan 0.000 0.444 160 H N -0.214 118.782 119.070 -0.123 0.000 2.387 160 H HA -0.078 4.478 4.556 -0.001 0.000 0.299 160 H C 2.082 177.360 175.328 -0.084 0.000 1.099 160 H CA 1.780 57.777 56.048 -0.085 0.000 1.315 160 H CB -0.490 29.233 29.762 -0.064 0.000 1.380 160 H HN 0.397 nan 8.280 nan 0.000 0.513 161 G N -0.365 108.445 108.800 0.017 0.000 2.433 161 G HA2 -0.223 3.737 3.960 -0.001 0.000 0.216 161 G HA3 -0.223 3.737 3.960 -0.001 0.000 0.216 161 G C 1.904 176.770 174.900 -0.057 0.000 1.186 161 G CA 1.136 46.217 45.100 -0.032 0.000 0.779 161 G HN 0.311 nan 8.290 nan 0.000 0.543 162 V N 0.705 120.573 119.914 -0.078 0.000 2.250 162 V HA -0.257 3.862 4.120 -0.001 0.000 0.250 162 V C 3.087 179.138 176.094 -0.072 0.000 1.060 162 V CA 1.925 64.179 62.300 -0.076 0.000 1.030 162 V CB -0.742 31.023 31.823 -0.096 0.000 0.643 162 V HN 0.255 nan 8.190 nan 0.000 0.445 163 V N 0.689 120.547 119.914 -0.094 0.000 2.255 163 V HA -0.244 3.876 4.120 -0.001 0.000 0.247 163 V C 2.641 178.691 176.094 -0.074 0.000 1.051 163 V CA 2.381 64.621 62.300 -0.100 0.000 1.018 163 V CB -1.581 30.149 31.823 -0.155 0.000 0.641 163 V HN 0.631 nan 8.190 nan 0.000 0.445 164 G N -0.701 108.061 108.800 -0.063 0.000 2.446 164 G HA2 -0.264 3.695 3.960 -0.001 0.000 0.217 164 G HA3 -0.264 3.695 3.960 -0.001 0.000 0.217 164 G C 1.670 176.548 174.900 -0.037 0.000 1.168 164 G CA 1.078 46.152 45.100 -0.043 0.000 0.771 164 G HN 0.457 nan 8.290 nan 0.000 0.551 165 L N 0.610 121.811 121.223 -0.036 0.000 2.083 165 L HA -0.097 4.242 4.340 -0.001 0.000 0.209 165 L C 2.984 179.845 176.870 -0.014 0.000 1.083 165 L CA 1.881 56.709 54.840 -0.019 0.000 0.752 165 L CB -0.489 41.565 42.059 -0.009 0.000 0.899 165 L HN 0.239 nan 8.230 nan 0.000 0.433 166 T N -0.110 114.426 114.554 -0.030 0.000 2.720 166 T HA -0.235 4.115 4.350 -0.001 0.000 0.268 166 T C 1.781 176.460 174.700 -0.034 0.000 1.037 166 T CA 1.728 63.807 62.100 -0.035 0.000 1.144 166 T CB -0.109 68.731 68.868 -0.046 0.000 0.864 166 T HN 0.366 nan 8.240 nan 0.000 0.444 167 K N 0.598 120.977 120.400 -0.035 0.000 2.032 167 K HA -0.070 4.250 4.320 -0.001 0.000 0.209 167 K C 2.362 178.947 176.600 -0.025 0.000 1.048 167 K CA 1.145 57.413 56.287 -0.032 0.000 0.927 167 K CB -0.620 31.862 32.500 -0.031 0.000 0.712 167 K HN 0.138 nan 8.250 nan 0.000 0.441 168 V N 1.441 121.344 119.914 -0.018 0.000 2.287 168 V HA -0.294 3.825 4.120 -0.001 0.000 0.248 168 V C 2.196 178.285 176.094 -0.009 0.000 1.053 168 V CA 2.326 64.620 62.300 -0.010 0.000 1.027 168 V CB -0.882 30.941 31.823 0.001 0.000 0.646 168 V HN 0.422 nan 8.190 nan 0.000 0.447 169 T N 0.371 114.919 114.554 -0.010 0.000 2.720 169 T HA -0.203 4.147 4.350 -0.001 0.000 0.268 169 T C 2.056 176.733 174.700 -0.038 0.000 1.037 169 T CA 1.743 63.831 62.100 -0.020 0.000 1.144 169 T CB -0.482 68.370 68.868 -0.026 0.000 0.864 169 T HN 0.600 nan 8.240 nan 0.000 0.444 170 A N 1.107 123.902 122.820 -0.042 0.000 1.877 170 A HA 0.021 4.341 4.320 -0.001 0.000 0.216 170 A C 2.324 179.881 177.584 -0.044 0.000 1.186 170 A CA 1.221 53.227 52.037 -0.051 0.000 0.620 170 A CB -0.793 18.177 19.000 -0.049 0.000 0.822 170 A HN 0.473 nan 8.150 nan 0.000 0.443 171 L N -1.121 120.082 121.223 -0.033 0.000 2.072 171 L HA -0.137 4.203 4.340 -0.001 0.000 0.205 171 L C 2.550 179.405 176.870 -0.024 0.000 1.079 171 L CA 1.407 56.231 54.840 -0.027 0.000 0.752 171 L CB -0.559 41.488 42.059 -0.020 0.000 0.906 171 L HN 0.449 nan 8.230 nan 0.000 0.436 172 E N 0.305 120.492 120.200 -0.021 0.000 2.265 172 E HA -0.185 4.165 4.350 -0.001 0.000 0.196 172 E C 0.513 177.098 176.600 -0.025 0.000 0.996 172 E CA 1.004 57.394 56.400 -0.017 0.000 0.832 172 E CB 0.090 29.785 29.700 -0.008 0.000 0.756 172 E HN 0.472 nan 8.360 nan 0.000 0.491 173 N N -0.655 118.023 118.700 -0.037 0.000 2.291 173 N HA 0.181 4.920 4.740 -0.001 0.000 0.244 173 N C -0.973 174.505 175.510 -0.053 0.000 1.216 173 N CA -0.065 52.956 53.050 -0.047 0.000 0.879 173 N CB 1.364 39.813 38.487 -0.062 0.000 1.167 173 N HN 0.014 nan 8.380 nan 0.000 0.515 174 A N -0.007 122.786 122.820 -0.044 0.000 2.561 174 A HA 0.425 4.745 4.320 -0.001 0.000 0.234 174 A C 1.703 179.263 177.584 -0.039 0.000 1.055 174 A CA 0.896 52.907 52.037 -0.043 0.000 0.756 174 A CB -0.461 18.519 19.000 -0.032 0.000 0.986 174 A HN 0.525 nan 8.150 nan 0.000 0.505 175 G N 1.674 110.448 108.800 -0.042 0.000 2.302 175 G HA2 -0.375 3.584 3.960 -0.001 0.000 0.263 175 G HA3 -0.375 3.584 3.960 -0.001 0.000 0.263 175 G C 1.034 175.915 174.900 -0.032 0.000 0.995 175 G CA 1.090 46.171 45.100 -0.032 0.000 0.622 175 G HN 0.858 nan 8.290 nan 0.000 0.538 176 K N 0.506 120.881 120.400 -0.041 0.000 2.442 176 K HA 0.280 4.600 4.320 -0.001 0.000 0.198 176 K C 2.004 178.579 176.600 -0.041 0.000 1.042 176 K CA 0.890 57.155 56.287 -0.036 0.000 0.958 176 K CB -0.213 32.262 32.500 -0.042 0.000 0.766 176 K HN 1.434 nan 8.250 nan 0.000 0.474 177 G N 1.093 109.849 108.800 -0.073 0.000 2.179 177 G HA2 -0.220 3.740 3.960 -0.001 0.000 0.220 177 G HA3 -0.220 3.740 3.960 -0.001 0.000 0.220 177 G C 0.061 174.790 174.900 -0.285 0.000 0.990 177 G CA -0.413 44.626 45.100 -0.103 0.000 0.646 177 G HN 0.194 nan 8.290 nan 0.000 0.517 178 I N 2.200 122.628 120.570 -0.237 0.000 2.404 178 I HA 0.560 4.730 4.170 -0.001 0.000 0.293 178 I C 0.528 176.493 176.117 -0.252 0.000 0.992 178 I CA -0.290 60.828 61.300 -0.302 0.000 1.149 178 I CB 2.013 39.896 38.000 -0.195 0.000 1.315 178 I HN 0.247 nan 8.210 nan 0.000 0.446 179 T N 2.009 116.383 114.554 -0.300 0.000 2.907 179 T HA 0.540 4.889 4.350 -0.001 0.000 0.292 179 T C -0.885 173.708 174.700 -0.178 0.000 1.043 179 T CA -0.784 61.190 62.100 -0.210 0.000 1.003 179 T CB 1.853 70.594 68.868 -0.211 0.000 1.084 179 T HN 0.666 nan 8.240 nan 0.000 0.483 180 C N 3.593 122.820 119.300 -0.122 0.000 2.431 180 C HA 0.797 5.257 4.460 -0.001 0.000 0.321 180 C C -1.198 173.749 174.990 -0.071 0.000 1.202 180 C CA -0.395 58.567 59.018 -0.094 0.000 1.398 180 C CB -0.160 27.534 27.740 -0.076 0.000 2.047 180 C HN 0.976 nan 8.230 nan 0.000 0.465 181 N N 2.581 121.245 118.700 -0.060 0.000 2.455 181 N HA 0.774 5.513 4.740 -0.001 0.000 0.278 181 N C -1.273 174.215 175.510 -0.037 0.000 1.291 181 N CA -0.377 52.647 53.050 -0.043 0.000 0.780 181 N CB 2.207 40.677 38.487 -0.028 0.000 1.520 181 N HN 0.886 nan 8.380 nan 0.000 0.486 182 A N 1.180 123.978 122.820 -0.037 0.000 2.332 182 A HA 0.555 4.874 4.320 -0.001 0.000 0.300 182 A C -0.231 177.330 177.584 -0.038 0.000 1.153 182 A CA -0.578 51.434 52.037 -0.043 0.000 0.764 182 A CB 0.108 19.071 19.000 -0.062 0.000 1.174 182 A HN 0.603 nan 8.150 nan 0.000 0.467 183 I N 1.721 122.276 120.570 -0.025 0.000 2.471 183 I HA 0.093 4.263 4.170 -0.001 0.000 0.286 183 I C -0.283 175.806 176.117 -0.046 0.000 1.079 183 I CA 0.061 61.350 61.300 -0.019 0.000 1.398 183 I CB 0.787 38.789 38.000 0.004 0.000 1.403 183 I HN 0.542 nan 8.210 nan 0.000 0.530 184 C N 8.418 127.679 119.300 -0.066 0.000 2.242 184 C HA 0.381 4.840 4.460 -0.001 0.000 0.317 184 C C -2.130 172.790 174.990 -0.117 0.000 1.087 184 C CA -1.494 57.457 59.018 -0.112 0.000 1.535 184 C CB -0.156 27.496 27.740 -0.148 0.000 1.893 184 C HN 0.475 nan 8.230 nan 0.000 0.426 185 P HA 0.380 nan 4.420 nan 0.000 0.276 185 P C 0.372 177.590 177.300 -0.137 0.000 1.244 185 P CA 0.305 63.371 63.100 -0.057 0.000 0.801 185 P CB 0.956 32.663 31.700 0.012 0.000 1.006 186 G N -0.289 108.499 108.800 -0.021 0.000 3.227 186 G HA2 0.202 4.162 3.960 -0.001 0.000 0.171 186 G HA3 0.202 4.162 3.960 -0.001 0.000 0.171 186 G C -1.106 173.916 174.900 0.204 0.000 1.463 186 G CA -0.699 44.412 45.100 0.019 0.000 1.016 186 G HN 0.421 nan 8.290 nan 0.000 0.594 187 W N 0.131 121.617 121.300 0.311 0.000 2.311 187 W HA 0.503 5.163 4.660 -0.000 0.000 0.310 187 W C -0.759 175.968 176.519 0.347 0.000 1.274 187 W CA -0.649 56.873 57.345 0.294 0.000 1.215 187 W CB 1.460 31.029 29.460 0.182 0.000 1.227 187 W HN 0.022 nan 8.180 nan 0.000 0.523 188 V N 5.049 125.338 119.914 0.625 0.000 2.447 188 V HA 0.207 4.327 4.120 -0.001 0.000 0.292 188 V C 0.164 176.389 176.094 0.217 0.000 1.021 188 V CA -1.257 61.269 62.300 0.378 0.000 0.850 188 V CB 1.333 33.303 31.823 0.244 0.000 1.005 188 V HN 0.480 nan 8.190 nan 0.000 0.426 189 R N 3.619 124.088 120.500 -0.052 0.000 2.808 189 R HA 0.175 4.515 4.340 -0.001 0.000 0.248 189 R C 0.524 176.749 176.300 -0.126 0.000 1.539 189 R CA 0.422 56.364 56.100 -0.264 0.000 1.071 189 R CB -0.204 29.628 30.300 -0.781 0.000 1.172 189 R HN 0.932 nan 8.270 nan 0.000 0.579 190 T N -0.280 114.263 114.554 -0.019 0.000 2.841 190 T HA 0.409 4.759 4.350 -0.001 0.000 0.276 190 T C -1.974 172.730 174.700 0.006 0.000 1.003 190 T CA -1.945 60.159 62.100 0.007 0.000 0.995 190 T CB 1.769 70.673 68.868 0.060 0.000 1.260 190 T HN 0.038 nan 8.240 nan 0.000 0.581 191 P HA 0.011 nan 4.420 nan 0.000 0.216 191 P C 1.733 179.056 177.300 0.038 0.000 1.150 191 P CA 0.531 63.644 63.100 0.021 0.000 0.837 191 P CB -0.024 31.695 31.700 0.031 0.000 0.786 192 L N -1.042 120.223 121.223 0.069 0.000 2.131 192 L HA -0.102 4.237 4.340 -0.001 0.000 0.210 192 L C 1.564 178.487 176.870 0.088 0.000 1.092 192 L CA 1.471 56.368 54.840 0.096 0.000 0.759 192 L CB -0.114 42.029 42.059 0.139 0.000 0.903 192 L HN -0.138 nan 8.230 nan 0.000 0.435 193 V N -1.339 118.615 119.914 0.067 0.000 3.565 193 V HA -0.007 4.113 4.120 -0.001 0.000 0.260 193 V C 2.001 178.044 176.094 -0.085 0.000 1.231 193 V CA 0.660 62.958 62.300 -0.004 0.000 1.100 193 V CB 0.567 32.394 31.823 0.007 0.000 0.807 193 V HN 0.314 nan 8.190 nan 0.000 0.454 194 E N 1.248 121.419 120.200 -0.049 0.000 2.274 194 E HA -0.147 4.202 4.350 -0.001 0.000 0.194 194 E C 2.072 178.646 176.600 -0.043 0.000 0.996 194 E CA 1.009 57.371 56.400 -0.062 0.000 0.840 194 E CB -0.137 29.533 29.700 -0.049 0.000 0.772 194 E HN 0.502 nan 8.360 nan 0.000 0.491 195 K N -0.331 120.058 120.400 -0.019 0.000 2.365 195 K HA -0.048 4.272 4.320 -0.001 0.000 0.199 195 K C 1.313 177.905 176.600 -0.014 0.000 1.045 195 K CA 0.845 57.129 56.287 -0.005 0.000 0.962 195 K CB 0.180 32.693 32.500 0.022 0.000 0.759 195 K HN 0.155 nan 8.250 nan 0.000 0.469 196 Q N -0.614 119.164 119.800 -0.038 0.000 2.281 196 Q HA 0.184 4.524 4.340 -0.001 0.000 0.215 196 Q C 1.223 177.168 176.000 -0.092 0.000 0.867 196 Q CA 0.031 55.803 55.803 -0.051 0.000 0.940 196 Q CB 0.703 29.413 28.738 -0.047 0.000 1.111 196 Q HN 0.260 nan 8.270 nan 0.000 0.513 197 I N 0.328 120.838 120.570 -0.100 0.000 3.603 197 I HA -0.054 4.115 4.170 -0.001 0.000 0.297 197 I C 1.283 177.366 176.117 -0.056 0.000 1.269 197 I CA 0.807 62.050 61.300 -0.096 0.000 1.361 197 I CB 0.317 38.260 38.000 -0.094 0.000 1.063 197 I HN 0.178 nan 8.210 nan 0.000 0.448 198 E N 0.752 120.926 120.200 -0.043 0.000 2.399 198 E HA 0.166 4.516 4.350 -0.001 0.000 0.205 198 E C 2.163 178.750 176.600 -0.021 0.000 0.906 198 E CA 0.531 56.914 56.400 -0.028 0.000 0.998 198 E CB 0.270 29.956 29.700 -0.024 0.000 1.002 198 E HN 0.352 nan 8.360 nan 0.000 0.501 199 A N 1.774 124.583 122.820 -0.020 0.000 1.872 199 A HA -0.078 4.241 4.320 -0.001 0.000 0.214 199 A C 2.030 179.608 177.584 -0.010 0.000 1.187 199 A CA 0.763 52.794 52.037 -0.011 0.000 0.614 199 A CB -0.236 18.761 19.000 -0.007 0.000 0.826 199 A HN 0.075 nan 8.150 nan 0.000 0.442 200 I N 0.131 120.692 120.570 -0.015 0.000 3.001 200 I HA -0.052 4.117 4.170 -0.001 0.000 0.268 200 I C 2.000 178.108 176.117 -0.014 0.000 1.267 200 I CA 1.328 62.622 61.300 -0.011 0.000 1.472 200 I CB -0.898 37.092 38.000 -0.016 0.000 1.089 200 I HN 0.315 nan 8.210 nan 0.000 0.468 201 S N -0.320 115.369 115.700 -0.018 0.000 2.577 201 S HA 0.116 4.585 4.470 -0.001 0.000 0.219 201 S C 1.458 176.051 174.600 -0.012 0.000 0.962 201 S CA 0.046 58.237 58.200 -0.016 0.000 0.921 201 S CB 0.088 63.276 63.200 -0.020 0.000 0.789 201 S HN 0.461 nan 8.310 nan 0.000 0.497 202 Q N -0.500 119.294 119.800 -0.010 0.000 2.246 202 Q HA 0.256 4.596 4.340 -0.001 0.000 0.222 202 Q C 0.827 176.824 176.000 -0.005 0.000 0.851 202 Q CA 0.078 55.877 55.803 -0.007 0.000 0.945 202 Q CB 0.441 29.175 28.738 -0.007 0.000 1.122 202 Q HN 0.346 nan 8.270 nan 0.000 0.508 203 Q N -0.179 119.619 119.800 -0.004 0.000 2.280 203 Q HA 0.152 4.492 4.340 -0.001 0.000 0.201 203 Q C 0.618 176.617 176.000 -0.002 0.000 0.890 203 Q CA 0.433 56.235 55.803 -0.001 0.000 0.947 203 Q CB 0.856 29.595 28.738 0.001 0.000 1.081 203 Q HN 0.240 nan 8.270 nan 0.000 0.502 204 K N -1.964 118.434 120.400 -0.004 0.000 2.598 204 K HA 0.190 4.509 4.320 -0.001 0.000 0.214 204 K C 1.002 177.599 176.600 -0.005 0.000 1.575 204 K CA 0.476 56.760 56.287 -0.004 0.000 1.042 204 K CB 1.362 33.858 32.500 -0.006 0.000 1.338 204 K HN 0.116 nan 8.250 nan 0.000 0.590 205 G N 3.061 111.858 108.800 -0.006 0.000 2.451 205 G HA2 -0.362 3.597 3.960 -0.001 0.000 0.253 205 G HA3 -0.362 3.597 3.960 -0.001 0.000 0.253 205 G C 0.576 175.471 174.900 -0.007 0.000 1.033 205 G CA 1.004 46.100 45.100 -0.006 0.000 0.633 205 G HN 0.421 nan 8.290 nan 0.000 0.537 206 I N -0.874 119.691 120.570 -0.007 0.000 3.366 206 I HA 0.224 4.393 4.170 -0.001 0.000 0.283 206 I C 0.773 176.885 176.117 -0.009 0.000 1.290 206 I CA -0.071 61.224 61.300 -0.008 0.000 1.353 206 I CB 0.224 38.219 38.000 -0.008 0.000 1.343 206 I HN 0.165 nan 8.210 nan 0.000 0.607 207 D N 1.992 122.388 120.400 -0.008 0.000 2.844 207 D HA -0.187 4.452 4.640 -0.001 0.000 0.217 207 D C 0.841 177.134 176.300 -0.011 0.000 1.121 207 D CA 0.415 54.410 54.000 -0.008 0.000 0.829 207 D CB 0.601 41.398 40.800 -0.007 0.000 1.194 207 D HN 0.656 nan 8.370 nan 0.000 0.513 208 I N 2.596 123.159 120.570 -0.012 0.000 2.617 208 I HA -0.126 4.044 4.170 -0.001 0.000 0.256 208 I C 1.408 177.515 176.117 -0.017 0.000 1.167 208 I CA 1.162 62.452 61.300 -0.017 0.000 1.469 208 I CB -0.224 37.765 38.000 -0.018 0.000 1.098 208 I HN 0.386 nan 8.210 nan 0.000 0.436 209 E N 0.295 120.489 120.200 -0.010 0.000 2.474 209 E HA 0.197 4.547 4.350 -0.001 0.000 0.195 209 E C 1.746 178.349 176.600 0.006 0.000 1.039 209 E CA 0.425 56.825 56.400 -0.000 0.000 0.881 209 E CB 0.526 30.227 29.700 0.002 0.000 0.970 209 E HN 0.459 nan 8.360 nan 0.000 0.486 210 A N 0.573 123.391 122.820 -0.004 0.000 2.044 210 A HA 0.233 4.553 4.320 -0.001 0.000 0.213 210 A C 2.150 179.725 177.584 -0.015 0.000 1.169 210 A CA 0.922 52.955 52.037 -0.007 0.000 0.724 210 A CB 0.088 19.083 19.000 -0.008 0.000 0.840 210 A HN 0.166 nan 8.150 nan 0.000 0.463 211 A N -0.568 122.240 122.820 -0.020 0.000 2.206 211 A HA 0.456 4.775 4.320 -0.001 0.000 0.211 211 A C 2.042 179.596 177.584 -0.051 0.000 1.158 211 A CA 1.376 53.393 52.037 -0.032 0.000 0.761 211 A CB -0.411 18.570 19.000 -0.032 0.000 0.801 211 A HN 0.743 nan 8.150 nan 0.000 0.473 212 A N -0.023 122.780 122.820 -0.029 0.000 1.909 212 A HA 0.131 4.450 4.320 -0.001 0.000 0.210 212 A C 1.952 179.515 177.584 -0.036 0.000 1.273 212 A CA 0.484 52.515 52.037 -0.010 0.000 0.654 212 A CB -0.252 18.808 19.000 0.099 0.000 0.945 212 A HN 0.378 nan 8.150 nan 0.000 0.471 213 R N 0.011 120.510 120.500 -0.001 0.000 2.357 213 R HA -0.044 4.296 4.340 -0.001 0.000 0.202 213 R C 1.668 177.928 176.300 -0.067 0.000 1.047 213 R CA 1.108 57.185 56.100 -0.039 0.000 1.034 213 R CB 0.005 30.306 30.300 0.002 0.000 0.875 213 R HN 0.762 nan 8.270 nan 0.000 0.473 214 E N 0.304 120.466 120.200 -0.063 0.000 2.256 214 E HA -0.046 4.304 4.350 -0.001 0.000 0.198 214 E C 1.738 178.297 176.600 -0.068 0.000 0.908 214 E CA -0.064 56.303 56.400 -0.056 0.000 0.915 214 E CB 0.175 29.853 29.700 -0.037 0.000 0.890 214 E HN 0.105 nan 8.360 nan 0.000 0.484 215 L N 1.535 122.700 121.223 -0.097 0.000 2.043 215 L HA -0.207 4.133 4.340 -0.001 0.000 0.212 215 L C 2.183 179.018 176.870 -0.058 0.000 1.075 215 L CA 1.504 56.275 54.840 -0.115 0.000 0.752 215 L CB -0.277 41.604 42.059 -0.297 0.000 0.891 215 L HN 0.211 nan 8.230 nan 0.000 0.432 216 L N -1.347 119.779 121.223 -0.162 0.000 1.973 216 L HA -0.172 4.168 4.340 -0.001 0.000 0.208 216 L C 2.707 179.520 176.870 -0.096 0.000 1.073 216 L CA 1.190 55.966 54.840 -0.108 0.000 0.746 216 L CB -1.145 40.722 42.059 -0.319 0.000 0.891 216 L HN 0.312 nan 8.230 nan 0.000 0.433 217 A N -0.144 122.611 122.820 -0.107 0.000 2.038 217 A HA -0.352 3.967 4.320 -0.001 0.000 0.224 217 A C 2.256 179.778 177.584 -0.104 0.000 1.190 217 A CA 2.508 54.488 52.037 -0.094 0.000 0.668 217 A CB -0.769 18.190 19.000 -0.069 0.000 0.820 217 A HN 0.598 nan 8.150 nan 0.000 0.474 218 E N -1.361 118.781 120.200 -0.097 0.000 2.112 218 E HA -0.158 4.192 4.350 -0.001 0.000 0.190 218 E C 1.537 177.989 176.600 -0.246 0.000 0.979 218 E CA 1.159 57.490 56.400 -0.115 0.000 0.814 218 E CB 0.037 29.705 29.700 -0.053 0.000 0.762 218 E HN 0.508 nan 8.360 nan 0.000 0.460 219 K N -0.235 119.926 120.400 -0.398 0.000 2.380 219 K HA 0.120 4.440 4.320 -0.001 0.000 0.200 219 K C 0.418 176.512 176.600 -0.844 0.000 1.201 219 K CA 0.135 55.858 56.287 -0.940 0.000 0.916 219 K CB 0.311 31.721 32.500 -1.817 0.000 1.187 219 K HN -0.021 nan 8.250 nan 0.000 0.498 220 Q N 2.071 121.590 119.800 -0.469 0.000 2.421 220 Q HA 0.147 4.486 4.340 -0.001 0.000 0.242 220 Q C -2.083 173.837 176.000 -0.134 0.000 1.024 220 Q CA -1.877 53.797 55.803 -0.215 0.000 0.891 220 Q CB 1.624 30.321 28.738 -0.068 0.000 1.222 220 Q HN -0.129 nan 8.270 nan 0.000 0.483 221 P HA -0.214 nan 4.420 nan 0.000 0.218 221 P C 0.867 178.140 177.300 -0.045 0.000 1.146 221 P CA 1.288 64.349 63.100 -0.065 0.000 0.813 221 P CB 0.278 31.954 31.700 -0.040 0.000 0.778 222 S N -1.162 114.519 115.700 -0.032 0.000 2.522 222 S HA -0.035 4.435 4.470 -0.001 0.000 0.227 222 S C 1.227 175.805 174.600 -0.037 0.000 0.986 222 S CA 0.258 58.446 58.200 -0.020 0.000 0.929 222 S CB -1.289 61.913 63.200 0.002 0.000 0.769 222 S HN 0.064 nan 8.310 nan 0.000 0.529 223 L N -0.505 120.676 121.223 -0.070 0.000 4.312 223 L HA -0.248 4.092 4.340 -0.001 0.000 0.427 223 L C -0.169 176.633 176.870 -0.114 0.000 1.149 223 L CA 0.887 55.666 54.840 -0.102 0.000 0.978 223 L CB -1.838 40.181 42.059 -0.067 0.000 1.963 223 L HN 0.546 nan 8.230 nan 0.000 0.970 224 Q N -1.115 118.631 119.800 -0.090 0.000 2.372 224 Q HA 0.586 4.926 4.340 -0.001 0.000 0.273 224 Q C -0.555 175.442 176.000 -0.006 0.000 1.078 224 Q CA -0.854 54.937 55.803 -0.020 0.000 0.806 224 Q CB 1.853 30.619 28.738 0.048 0.000 1.332 224 Q HN -0.004 nan 8.270 nan 0.000 0.435 225 F N 0.328 120.327 119.950 0.081 0.000 2.444 225 F HA 0.192 4.719 4.527 -0.001 0.000 0.331 225 F C 0.415 176.279 175.800 0.106 0.000 1.167 225 F CA -0.585 57.485 58.000 0.116 0.000 1.262 225 F CB 0.636 39.690 39.000 0.089 0.000 1.196 225 F HN 0.167 nan 8.300 nan 0.000 0.583 226 V N 1.261 121.386 119.914 0.350 0.000 2.348 226 V HA 0.198 4.317 4.120 -0.001 0.000 0.270 226 V C 0.178 176.387 176.094 0.192 0.000 1.037 226 V CA -0.961 61.470 62.300 0.219 0.000 0.872 226 V CB 0.500 32.436 31.823 0.189 0.000 1.002 226 V HN 0.844 nan 8.190 nan 0.000 0.464 227 T N 3.491 118.128 114.554 0.139 0.000 2.901 227 T HA 0.211 4.561 4.350 -0.001 0.000 0.301 227 T C -1.559 173.191 174.700 0.083 0.000 1.012 227 T CA -1.313 60.845 62.100 0.097 0.000 1.135 227 T CB 1.346 70.258 68.868 0.074 0.000 0.936 227 T HN 0.397 nan 8.240 nan 0.000 0.539 228 P HA -0.147 nan 4.420 nan 0.000 0.215 228 P C 1.505 178.840 177.300 0.058 0.000 1.157 228 P CA 1.145 64.285 63.100 0.066 0.000 0.874 228 P CB 0.083 31.818 31.700 0.057 0.000 0.790 229 E N -0.279 119.954 120.200 0.054 0.000 2.086 229 E HA -0.313 4.037 4.350 -0.001 0.000 0.200 229 E C 2.073 178.700 176.600 0.047 0.000 1.012 229 E CA 1.505 57.935 56.400 0.049 0.000 0.812 229 E CB -0.277 29.453 29.700 0.049 0.000 0.743 229 E HN 0.280 nan 8.360 nan 0.000 0.453 230 Q N 0.046 119.877 119.800 0.051 0.000 2.061 230 Q HA -0.176 4.164 4.340 -0.001 0.000 0.204 230 Q C 2.422 178.450 176.000 0.046 0.000 0.984 230 Q CA 1.611 57.442 55.803 0.046 0.000 0.846 230 Q CB -0.083 28.686 28.738 0.052 0.000 0.902 230 Q HN 0.363 nan 8.270 nan 0.000 0.421 231 L N -0.603 120.652 121.223 0.053 0.000 1.994 231 L HA -0.157 4.183 4.340 -0.001 0.000 0.208 231 L C 2.417 179.316 176.870 0.049 0.000 1.071 231 L CA 1.253 56.123 54.840 0.051 0.000 0.745 231 L CB -0.936 41.157 42.059 0.057 0.000 0.892 231 L HN 0.386 nan 8.230 nan 0.000 0.431 232 G N -0.500 108.327 108.800 0.045 0.000 2.462 232 G HA2 -0.210 3.750 3.960 -0.001 0.000 0.220 232 G HA3 -0.210 3.750 3.960 -0.001 0.000 0.220 232 G C 1.537 176.459 174.900 0.038 0.000 1.121 232 G CA 0.799 45.920 45.100 0.036 0.000 0.758 232 G HN 0.521 nan 8.290 nan 0.000 0.559 233 G N 0.894 109.720 108.800 0.043 0.000 2.408 233 G HA2 0.102 4.061 3.960 -0.001 0.000 0.217 233 G HA3 0.102 4.061 3.960 -0.001 0.000 0.217 233 G C 2.007 176.956 174.900 0.083 0.000 1.150 233 G CA 1.360 46.491 45.100 0.051 0.000 0.776 233 G HN 0.597 nan 8.290 nan 0.000 0.542 234 A N 1.214 124.080 122.820 0.077 0.000 1.898 234 A HA 0.316 4.636 4.320 -0.001 0.000 0.216 234 A C 2.783 180.455 177.584 0.146 0.000 1.181 234 A CA 2.071 54.175 52.037 0.111 0.000 0.620 234 A CB -0.718 18.323 19.000 0.068 0.000 0.819 234 A HN 0.735 nan 8.150 nan 0.000 0.442 235 A N -0.506 122.368 122.820 0.090 0.000 1.972 235 A HA 0.026 4.345 4.320 -0.001 0.000 0.219 235 A C 2.158 179.785 177.584 0.070 0.000 1.169 235 A CA 1.716 53.794 52.037 0.069 0.000 0.635 235 A CB -0.754 18.273 19.000 0.045 0.000 0.810 235 A HN 0.388 nan 8.150 nan 0.000 0.446 236 V N -1.285 118.677 119.914 0.081 0.000 2.427 236 V HA -0.203 3.917 4.120 -0.001 0.000 0.248 236 V C 2.234 178.384 176.094 0.094 0.000 1.051 236 V CA 1.911 64.252 62.300 0.069 0.000 1.048 236 V CB -0.976 30.881 31.823 0.057 0.000 0.666 236 V HN 0.655 nan 8.190 nan 0.000 0.456 237 F N 0.667 120.626 119.950 0.015 0.000 2.113 237 F HA -0.126 4.401 4.527 -0.000 0.000 0.297 237 F C 2.021 177.834 175.800 0.021 0.000 1.103 237 F CA 1.568 59.579 58.000 0.017 0.000 1.248 237 F CB -0.293 38.713 39.000 0.011 0.000 0.999 237 F HN 0.014 nan 8.300 nan 0.000 0.475 238 L N -0.367 120.828 121.223 -0.047 0.000 2.187 238 L HA -0.213 4.127 4.340 -0.001 0.000 0.213 238 L C 2.123 178.892 176.870 -0.167 0.000 1.100 238 L CA 1.363 56.116 54.840 -0.146 0.000 0.765 238 L CB -0.757 41.301 42.059 -0.000 0.000 0.904 238 L HN 0.130 nan 8.230 nan 0.000 0.437 239 S N -0.945 114.708 115.700 -0.077 0.000 2.558 239 S HA 0.009 4.478 4.470 -0.001 0.000 0.217 239 S C 1.004 175.643 174.600 0.065 0.000 0.975 239 S CA 0.140 58.358 58.200 0.030 0.000 0.912 239 S CB -0.016 63.241 63.200 0.096 0.000 0.776 239 S HN 0.540 nan 8.310 nan 0.000 0.526 240 S N 1.334 116.978 115.700 -0.094 0.000 2.614 240 S HA 0.608 5.078 4.470 -0.001 0.000 0.265 240 S C 1.229 175.790 174.600 -0.065 0.000 1.303 240 S CA -0.237 57.916 58.200 -0.078 0.000 1.000 240 S CB 1.167 64.278 63.200 -0.147 0.000 0.935 240 S HN 0.206 nan 8.310 nan 0.000 0.551 241 A N 1.131 123.948 122.820 -0.006 0.000 2.119 241 A HA 0.315 4.635 4.320 -0.001 0.000 0.217 241 A C 2.237 179.796 177.584 -0.043 0.000 1.153 241 A CA 1.123 53.173 52.037 0.023 0.000 0.692 241 A CB -1.434 17.589 19.000 0.039 0.000 0.799 241 A HN 1.315 nan 8.150 nan 0.000 0.458 242 A N -0.242 122.520 122.820 -0.097 0.000 2.019 242 A HA 0.217 4.536 4.320 -0.001 0.000 0.219 242 A C 2.023 179.511 177.584 -0.159 0.000 1.164 242 A CA 1.590 53.576 52.037 -0.086 0.000 0.644 242 A CB -0.517 18.460 19.000 -0.039 0.000 0.805 242 A HN 1.065 nan 8.150 nan 0.000 0.449 243 A N -0.733 121.899 122.820 -0.314 0.000 2.415 243 A HA 0.268 4.587 4.320 -0.001 0.000 0.248 243 A C 1.017 178.510 177.584 -0.152 0.000 1.299 243 A CA 0.513 52.374 52.037 -0.293 0.000 0.899 243 A CB -0.309 18.383 19.000 -0.513 0.000 0.997 243 A HN 0.322 nan 8.150 nan 0.000 0.506 244 D N 0.142 120.488 120.400 -0.090 0.000 2.158 244 D HA -0.127 4.513 4.640 -0.001 0.000 0.197 244 D C 1.113 177.375 176.300 -0.064 0.000 0.995 244 D CA 1.263 55.228 54.000 -0.059 0.000 0.846 244 D CB 0.150 40.947 40.800 -0.005 0.000 0.941 244 D HN 0.313 nan 8.370 nan 0.000 0.456 245 Q N -0.652 119.121 119.800 -0.045 0.000 2.201 245 Q HA 0.208 4.547 4.340 -0.001 0.000 0.236 245 Q C -0.055 175.928 176.000 -0.028 0.000 0.857 245 Q CA -0.124 55.659 55.803 -0.033 0.000 1.025 245 Q CB 0.348 29.077 28.738 -0.014 0.000 1.124 245 Q HN 0.333 nan 8.270 nan 0.000 0.473 246 M N 0.593 120.168 119.600 -0.042 0.000 2.060 246 M HA 0.362 4.842 4.480 -0.001 0.000 0.342 246 M C -1.150 175.122 176.300 -0.046 0.000 1.031 246 M CA 0.037 55.325 55.300 -0.021 0.000 0.981 246 M CB 1.054 33.658 32.600 0.006 0.000 1.376 246 M HN -0.088 nan 8.290 nan 0.000 0.397 247 T N 2.148 116.677 114.554 -0.042 0.000 2.894 247 T HA 0.635 4.984 4.350 -0.001 0.000 0.309 247 T C 0.459 175.133 174.700 -0.042 0.000 1.208 247 T CA 0.611 62.678 62.100 -0.056 0.000 1.016 247 T CB 1.546 70.371 68.868 -0.073 0.000 1.192 247 T HN 1.026 nan 8.240 nan 0.000 0.491 248 G N 2.009 110.781 108.800 -0.046 0.000 2.198 248 G HA2 -0.174 3.785 3.960 -0.001 0.000 0.260 248 G HA3 -0.174 3.785 3.960 -0.001 0.000 0.260 248 G C 0.215 175.094 174.900 -0.035 0.000 1.025 248 G CA 0.816 45.892 45.100 -0.040 0.000 0.769 248 G HN 1.010 nan 8.290 nan 0.000 0.507 249 T N -0.709 113.826 114.554 -0.032 0.000 2.907 249 T HA 0.776 5.125 4.350 -0.001 0.000 0.290 249 T C 0.342 175.024 174.700 -0.030 0.000 1.066 249 T CA 0.585 62.669 62.100 -0.028 0.000 1.012 249 T CB 1.554 70.414 68.868 -0.013 0.000 1.184 249 T HN 0.944 nan 8.240 nan 0.000 0.522 250 T N 1.126 115.659 114.554 -0.036 0.000 2.859 250 T HA 0.647 4.997 4.350 -0.001 0.000 0.281 250 T C -0.492 174.191 174.700 -0.028 0.000 1.005 250 T CA -0.835 61.239 62.100 -0.044 0.000 1.025 250 T CB 0.898 69.722 68.868 -0.072 0.000 0.977 250 T HN 0.484 nan 8.240 nan 0.000 0.458 251 L N 2.876 124.086 121.223 -0.020 0.000 2.313 251 L HA 0.423 4.763 4.340 -0.001 0.000 0.273 251 L C -0.270 176.584 176.870 -0.028 0.000 1.028 251 L CA -0.508 54.327 54.840 -0.008 0.000 0.871 251 L CB 1.031 43.107 42.059 0.028 0.000 1.242 251 L HN 0.796 nan 8.230 nan 0.000 0.434 252 S N 5.853 121.529 115.700 -0.040 0.000 2.499 252 S HA 0.455 4.924 4.470 -0.001 0.000 0.275 252 S C -0.032 174.551 174.600 -0.030 0.000 1.257 252 S CA -0.309 57.860 58.200 -0.050 0.000 1.050 252 S CB 0.666 63.830 63.200 -0.060 0.000 0.937 252 S HN 0.480 nan 8.310 nan 0.000 0.490 253 L N 4.310 125.519 121.223 -0.023 0.000 2.457 253 L HA 0.357 4.697 4.340 -0.001 0.000 0.252 253 L C -0.553 176.335 176.870 0.030 0.000 1.132 253 L CA -0.368 54.477 54.840 0.008 0.000 0.938 253 L CB 0.506 42.576 42.059 0.019 0.000 1.246 253 L HN 0.665 nan 8.230 nan 0.000 0.476 254 D N -0.921 119.508 120.400 0.048 0.000 2.673 254 D HA 0.156 4.796 4.640 -0.001 0.000 0.278 254 D C 1.118 177.507 176.300 0.149 0.000 1.393 254 D CA -0.173 53.897 54.000 0.116 0.000 0.805 254 D CB 0.809 41.672 40.800 0.106 0.000 1.110 254 D HN 0.375 nan 8.370 nan 0.000 0.476 255 G N 0.388 109.243 108.800 0.092 0.000 2.379 255 G HA2 -0.012 3.948 3.960 -0.001 0.000 0.297 255 G HA3 -0.012 3.948 3.960 -0.001 0.000 0.297 255 G C 1.269 176.204 174.900 0.058 0.000 1.004 255 G CA 0.553 45.693 45.100 0.065 0.000 0.921 255 G HN 1.466 nan 8.290 nan 0.000 0.511 256 G N -2.110 106.733 108.800 0.071 0.000 2.175 256 G HA2 -0.344 3.616 3.960 -0.001 0.000 0.244 256 G HA3 -0.344 3.616 3.960 -0.001 0.000 0.244 256 G C 1.332 176.304 174.900 0.121 0.000 0.982 256 G CA 0.908 46.048 45.100 0.066 0.000 0.641 256 G HN 1.161 nan 8.290 nan 0.000 0.527 257 W N 2.295 123.556 121.300 -0.066 0.000 2.290 257 W HA -0.264 4.396 4.660 -0.000 0.000 0.323 257 W C 2.461 178.940 176.519 -0.067 0.000 1.260 257 W CA 3.858 61.149 57.345 -0.089 0.000 1.266 257 W CB -1.193 28.174 29.460 -0.154 0.000 1.149 257 W HN 0.700 nan 8.180 nan 0.000 0.482 258 T N -1.572 113.141 114.554 0.265 0.000 3.085 258 T HA 0.207 4.556 4.350 -0.001 0.000 0.263 258 T C 1.873 176.628 174.700 0.092 0.000 1.127 258 T CA 1.085 63.265 62.100 0.133 0.000 1.103 258 T CB -0.510 68.363 68.868 0.009 0.000 0.921 258 T HN 0.115 nan 8.240 nan 0.000 0.510 259 A N 2.088 124.958 122.820 0.083 0.000 2.121 259 A HA 0.146 4.466 4.320 -0.001 0.000 0.218 259 A C 1.476 179.088 177.584 0.045 0.000 1.154 259 A CA 0.484 52.550 52.037 0.048 0.000 0.679 259 A CB -0.416 18.605 19.000 0.036 0.000 0.795 259 A HN 0.839 nan 8.150 nan 0.000 0.458 260 R N 0.000 120.537 120.500 0.062 0.000 2.786 260 R HA 0.000 4.340 4.340 -0.001 0.000 0.208 260 R CA 0.000 56.128 56.100 0.047 0.000 0.921 260 R CB 0.000 30.313 30.300 0.022 0.000 0.687 260 R HN 0.000 nan 8.270 nan 0.000 0.535