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 3ajo_1_A DATA FIRST_RESID 5 DATA SEQUENCE TSQVRQNYHQ DSEAAINRQI NLELYASYVY LSMSYYFDRD DVALKNFAKY DATA SEQUENCE FLHQSHEERE HAEKLMKLQN QRGGRIFLQD IKKPDCDDWE SGLNAMECAL DATA SEQUENCE HLEKNVNQSL LELHKLATDK NDPHLCDFIE THYLNEQVKA IKELGDHVTN DATA SEQUENCE LRKMGAPESG LAEYLFDKHT LG 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 5 T HA 0.000 nan 4.350 nan 0.000 0.228 5 T C 0.000 174.696 174.700 -0.006 0.000 1.109 5 T CA 0.000 62.097 62.100 -0.005 0.000 1.349 5 T CB 0.000 68.862 68.868 -0.010 0.000 0.612 6 S N 2.218 117.914 115.700 -0.007 0.000 2.552 6 S HA 0.083 4.552 4.470 -0.002 0.000 0.289 6 S C 1.699 176.288 174.600 -0.018 0.000 1.304 6 S CA 0.702 58.894 58.200 -0.013 0.000 1.063 6 S CB 0.702 63.891 63.200 -0.018 0.000 0.848 6 S HN 0.770 nan 8.310 nan 0.000 0.499 7 Q N 3.474 123.262 119.800 -0.020 0.000 2.364 7 Q HA -0.078 4.261 4.340 -0.002 0.000 0.209 7 Q C 1.431 177.412 176.000 -0.032 0.000 0.977 7 Q CA 1.706 57.496 55.803 -0.022 0.000 0.885 7 Q CB -0.508 28.218 28.738 -0.020 0.000 0.941 7 Q HN 0.734 nan 8.270 nan 0.000 0.464 8 V N -2.196 117.693 119.914 -0.043 0.000 3.471 8 V HA 0.200 4.319 4.120 -0.002 0.000 0.258 8 V C 1.121 177.172 176.094 -0.071 0.000 1.192 8 V CA -0.135 62.128 62.300 -0.062 0.000 1.116 8 V CB -0.447 31.327 31.823 -0.080 0.000 0.792 8 V HN 0.178 nan 8.190 nan 0.000 0.459 9 R N 1.738 122.208 120.500 -0.050 0.000 2.489 9 R HA 0.344 4.682 4.340 -0.002 0.000 0.287 9 R C -0.281 176.008 176.300 -0.019 0.000 1.053 9 R CA 0.274 56.354 56.100 -0.033 0.000 1.036 9 R CB 0.239 30.546 30.300 0.011 0.000 0.966 9 R HN 0.721 nan 8.270 nan 0.000 0.432 10 Q N 3.546 123.339 119.800 -0.012 0.000 2.313 10 Q HA 0.060 4.399 4.340 -0.002 0.000 0.255 10 Q C -1.106 174.915 176.000 0.035 0.000 0.944 10 Q CA -0.517 55.285 55.803 -0.001 0.000 0.881 10 Q CB 1.128 29.847 28.738 -0.031 0.000 1.375 10 Q HN 0.807 nan 8.270 nan 0.000 0.422 11 N N 2.116 120.849 118.700 0.055 0.000 2.725 11 N HA -0.260 4.478 4.740 -0.002 0.000 0.249 11 N C -2.135 173.476 175.510 0.167 0.000 1.103 11 N CA 1.042 54.142 53.050 0.084 0.000 0.707 11 N CB -0.864 37.662 38.487 0.064 0.000 1.043 11 N HN 0.560 nan 8.380 nan 0.000 0.553 12 Y N 1.297 121.590 120.300 -0.011 0.000 2.447 12 Y HA 0.367 4.916 4.550 -0.002 0.000 0.325 12 Y C 0.046 175.948 175.900 0.003 0.000 0.976 12 Y CA -1.167 56.930 58.100 -0.006 0.000 1.280 12 Y CB 0.241 38.676 38.460 -0.043 0.000 1.104 12 Y HN 0.181 nan 8.280 nan 0.000 0.486 13 H N 4.987 123.902 119.070 -0.257 0.000 2.707 13 H HA 0.035 4.589 4.556 -0.002 0.000 0.359 13 H C 1.028 176.141 175.328 -0.358 0.000 1.113 13 H CA 0.938 56.846 56.048 -0.234 0.000 1.422 13 H CB 1.404 31.068 29.762 -0.164 0.000 1.443 13 H HN 0.916 nan 8.280 nan 0.000 0.591 14 Q N 2.573 122.123 119.800 -0.417 0.000 2.181 14 Q HA -0.174 4.165 4.340 -0.002 0.000 0.205 14 Q C 0.568 176.527 176.000 -0.068 0.000 0.980 14 Q CA 1.884 57.547 55.803 -0.234 0.000 0.862 14 Q CB 0.113 28.718 28.738 -0.221 0.000 0.905 14 Q HN 0.564 nan 8.270 nan 0.000 0.429 15 D N 0.850 121.396 120.400 0.243 0.000 2.144 15 D HA -0.064 4.575 4.640 -0.002 0.000 0.200 15 D C 1.936 178.193 176.300 -0.072 0.000 0.978 15 D CA 1.401 55.445 54.000 0.073 0.000 0.833 15 D CB -0.102 40.703 40.800 0.007 0.000 0.961 15 D HN 0.257 nan 8.370 nan 0.000 0.470 16 S N 0.393 116.003 115.700 -0.150 0.000 2.368 16 S HA -0.162 4.307 4.470 -0.002 0.000 0.224 16 S C 1.838 176.251 174.600 -0.312 0.000 1.029 16 S CA 0.928 58.982 58.200 -0.245 0.000 0.988 16 S CB -0.141 62.865 63.200 -0.324 0.000 0.838 16 S HN 0.363 nan 8.310 nan 0.000 0.462 17 E N 1.435 121.319 120.200 -0.526 0.000 2.070 17 E HA -0.223 4.125 4.350 -0.002 0.000 0.197 17 E C 2.120 178.621 176.600 -0.165 0.000 1.004 17 E CA 1.253 57.451 56.400 -0.337 0.000 0.805 17 E CB -0.280 29.215 29.700 -0.342 0.000 0.744 17 E HN 0.477 nan 8.360 nan 0.000 0.451 18 A N 1.066 123.801 122.820 -0.142 0.000 1.902 18 A HA -0.073 4.246 4.320 -0.002 0.000 0.217 18 A C 2.404 179.963 177.584 -0.042 0.000 1.181 18 A CA 1.841 53.834 52.037 -0.074 0.000 0.623 18 A CB -0.781 18.196 19.000 -0.038 0.000 0.818 18 A HN 0.435 nan 8.150 nan 0.000 0.443 19 A N -0.171 122.619 122.820 -0.050 0.000 1.933 19 A HA -0.052 4.266 4.320 -0.002 0.000 0.218 19 A C 2.012 179.586 177.584 -0.016 0.000 1.175 19 A CA 1.527 53.547 52.037 -0.029 0.000 0.628 19 A CB -0.454 18.524 19.000 -0.037 0.000 0.814 19 A HN 0.416 nan 8.150 nan 0.000 0.444 20 I N 0.604 121.163 120.570 -0.019 0.000 2.252 20 I HA -0.196 3.973 4.170 -0.002 0.000 0.245 20 I C 1.899 178.023 176.117 0.011 0.000 1.102 20 I CA 1.237 62.538 61.300 0.003 0.000 1.385 20 I CB -1.465 36.555 38.000 0.033 0.000 1.064 20 I HN 0.329 nan 8.210 nan 0.000 0.414 21 N N 1.150 119.851 118.700 0.001 0.000 2.104 21 N HA -0.176 4.563 4.740 -0.002 0.000 0.190 21 N C 1.928 177.466 175.510 0.047 0.000 1.024 21 N CA 1.172 54.238 53.050 0.027 0.000 0.853 21 N CB -0.313 38.188 38.487 0.024 0.000 1.008 21 N HN 0.395 nan 8.380 nan 0.000 0.424 22 R N 0.432 120.953 120.500 0.033 0.000 2.096 22 R HA -0.118 4.221 4.340 -0.002 0.000 0.235 22 R C 2.113 178.438 176.300 0.042 0.000 1.127 22 R CA 1.090 57.212 56.100 0.036 0.000 0.968 22 R CB -0.171 30.142 30.300 0.021 0.000 0.861 22 R HN 0.214 nan 8.270 nan 0.000 0.440 23 Q N 1.069 120.888 119.800 0.032 0.000 2.119 23 Q HA -0.066 4.273 4.340 -0.002 0.000 0.201 23 Q C 1.839 177.880 176.000 0.069 0.000 0.972 23 Q CA 1.346 57.170 55.803 0.035 0.000 0.847 23 Q CB -0.105 28.629 28.738 -0.008 0.000 0.903 23 Q HN 0.312 nan 8.270 nan 0.000 0.433 24 I N 0.738 121.351 120.570 0.072 0.000 2.163 24 I HA -0.334 3.835 4.170 -0.002 0.000 0.243 24 I C 2.414 178.601 176.117 0.117 0.000 1.085 24 I CA 1.481 62.841 61.300 0.100 0.000 1.347 24 I CB -0.523 37.530 38.000 0.088 0.000 1.044 24 I HN 0.415 nan 8.210 nan 0.000 0.408 25 N N 1.082 119.845 118.700 0.104 0.000 2.120 25 N HA -0.208 4.531 4.740 -0.002 0.000 0.188 25 N C 2.021 177.627 175.510 0.160 0.000 1.024 25 N CA 1.351 54.472 53.050 0.118 0.000 0.852 25 N CB -0.017 38.524 38.487 0.090 0.000 1.003 25 N HN 0.192 nan 8.380 nan 0.000 0.424 26 L N 2.196 123.504 121.223 0.141 0.000 2.046 26 L HA -0.079 4.260 4.340 -0.002 0.000 0.208 26 L C 2.167 179.188 176.870 0.252 0.000 1.077 26 L CA 1.637 56.588 54.840 0.185 0.000 0.747 26 L CB -0.634 41.498 42.059 0.123 0.000 0.896 26 L HN 0.088 nan 8.230 nan 0.000 0.432 27 E N -0.291 120.038 120.200 0.215 0.000 2.077 27 E HA -0.198 4.151 4.350 -0.002 0.000 0.193 27 E C 2.321 179.050 176.600 0.215 0.000 0.989 27 E CA 1.438 57.984 56.400 0.242 0.000 0.800 27 E CB -0.417 29.442 29.700 0.264 0.000 0.746 27 E HN 0.519 nan 8.360 nan 0.000 0.452 28 L N -0.061 121.279 121.223 0.196 0.000 2.056 28 L HA -0.184 4.155 4.340 -0.002 0.000 0.207 28 L C 2.608 179.605 176.870 0.212 0.000 1.078 28 L CA 1.217 56.157 54.840 0.166 0.000 0.749 28 L CB -0.565 41.572 42.059 0.132 0.000 0.901 28 L HN 0.121 nan 8.230 nan 0.000 0.433 29 Y N 0.814 121.201 120.300 0.145 0.000 2.128 29 Y HA -0.333 4.216 4.550 -0.002 0.000 0.284 29 Y C 2.514 178.515 175.900 0.169 0.000 1.154 29 Y CA 1.598 59.804 58.100 0.177 0.000 1.149 29 Y CB -0.169 38.372 38.460 0.135 0.000 0.976 29 Y HN 0.111 nan 8.280 nan 0.000 0.505 30 A N -0.870 122.011 122.820 0.101 0.000 1.933 30 A HA -0.224 4.095 4.320 -0.002 0.000 0.218 30 A C 2.452 180.059 177.584 0.038 0.000 1.175 30 A CA 1.891 53.920 52.037 -0.012 0.000 0.628 30 A CB -1.407 17.688 19.000 0.157 0.000 0.814 30 A HN 0.533 nan 8.150 nan 0.000 0.444 31 S N -2.024 113.751 115.700 0.126 0.000 2.370 31 S HA -0.191 4.278 4.470 -0.002 0.000 0.226 31 S C 1.943 176.648 174.600 0.174 0.000 1.033 31 S CA 1.633 59.923 58.200 0.150 0.000 1.011 31 S CB -0.496 62.775 63.200 0.118 0.000 0.852 31 S HN 0.617 nan 8.310 nan 0.000 0.457 32 Y N 2.052 122.326 120.300 -0.044 0.000 2.220 32 Y HA 0.018 4.566 4.550 -0.002 0.000 0.291 32 Y C 2.355 178.190 175.900 -0.108 0.000 1.129 32 Y CA 0.627 58.696 58.100 -0.051 0.000 1.161 32 Y CB -0.927 37.503 38.460 -0.049 0.000 0.997 32 Y HN 0.107 nan 8.280 nan 0.000 0.522 33 V N -0.656 119.120 119.914 -0.230 0.000 2.287 33 V HA -0.349 3.770 4.120 -0.002 0.000 0.248 33 V C 2.097 177.997 176.094 -0.323 0.000 1.053 33 V CA 2.208 64.293 62.300 -0.360 0.000 1.027 33 V CB -1.041 30.447 31.823 -0.558 0.000 0.646 33 V HN 0.307 nan 8.190 nan 0.000 0.447 34 Y N -0.686 119.493 120.300 -0.203 0.000 2.293 34 Y HA -0.144 4.405 4.550 -0.001 0.000 0.291 34 Y C 2.126 177.979 175.900 -0.079 0.000 1.137 34 Y CA 1.205 59.188 58.100 -0.195 0.000 1.202 34 Y CB -0.584 37.817 38.460 -0.100 0.000 0.990 34 Y HN 0.192 nan 8.280 nan 0.000 0.537 35 L N -0.876 120.454 121.223 0.179 0.000 2.017 35 L HA -0.195 4.144 4.340 -0.002 0.000 0.208 35 L C 2.582 179.622 176.870 0.283 0.000 1.073 35 L CA 2.168 57.157 54.840 0.248 0.000 0.745 35 L CB -1.216 41.028 42.059 0.308 0.000 0.894 35 L HN 0.168 nan 8.230 nan 0.000 0.432 36 S N -0.988 114.810 115.700 0.163 0.000 2.356 36 S HA -0.240 4.228 4.470 -0.002 0.000 0.223 36 S C 2.061 176.775 174.600 0.190 0.000 1.032 36 S CA 1.821 60.148 58.200 0.212 0.000 1.005 36 S CB -0.277 63.046 63.200 0.206 0.000 0.867 36 S HN 0.523 nan 8.310 nan 0.000 0.449 37 M N 0.759 120.214 119.600 -0.241 0.000 2.108 37 M HA -0.102 4.376 4.480 -0.002 0.000 0.261 37 M C 2.585 178.985 176.300 0.166 0.000 1.066 37 M CA 1.721 56.684 55.300 -0.561 0.000 1.107 37 M CB -0.644 31.271 32.600 -1.142 0.000 1.356 37 M HN 0.467 nan 8.290 nan 0.000 0.406 38 S N -0.244 115.606 115.700 0.251 0.000 2.353 38 S HA -0.193 4.276 4.470 -0.002 0.000 0.222 38 S C 1.732 176.440 174.600 0.180 0.000 1.035 38 S CA 1.521 59.908 58.200 0.312 0.000 1.025 38 S CB -0.362 62.894 63.200 0.094 0.000 0.902 38 S HN 0.492 nan 8.310 nan 0.000 0.440 39 Y N -0.122 120.331 120.300 0.256 0.000 2.509 39 Y HA 0.043 4.592 4.550 -0.002 0.000 0.293 39 Y C 2.095 178.104 175.900 0.180 0.000 1.133 39 Y CA 0.926 59.147 58.100 0.201 0.000 1.283 39 Y CB -0.553 38.002 38.460 0.157 0.000 1.001 39 Y HN 0.499 nan 8.280 nan 0.000 0.555 40 Y N -0.461 119.941 120.300 0.171 0.000 2.165 40 Y HA -0.296 4.253 4.550 -0.002 0.000 0.286 40 Y C 1.457 177.248 175.900 -0.181 0.000 1.155 40 Y CA 1.542 59.628 58.100 -0.023 0.000 1.164 40 Y CB -0.766 37.650 38.460 -0.074 0.000 0.978 40 Y HN 0.063 nan 8.280 nan 0.000 0.513 41 F N -0.107 119.914 119.950 0.118 0.000 2.748 41 F HA 0.010 4.536 4.527 -0.002 0.000 0.299 41 F C 1.832 177.615 175.800 -0.028 0.000 1.154 41 F CA 1.262 59.266 58.000 0.007 0.000 1.446 41 F CB -0.347 38.776 39.000 0.206 0.000 1.112 41 F HN 0.130 nan 8.300 nan 0.000 0.584 42 D N -0.181 120.276 120.400 0.094 0.000 2.349 42 D HA 0.004 4.643 4.640 -0.002 0.000 0.215 42 D C 0.736 177.059 176.300 0.039 0.000 1.016 42 D CA 0.097 54.138 54.000 0.069 0.000 0.870 42 D CB 0.187 41.028 40.800 0.069 0.000 0.917 42 D HN 0.028 nan 8.370 nan 0.000 0.524 43 R N 0.299 120.768 120.500 -0.051 0.000 2.679 43 R HA 0.084 4.423 4.340 -0.002 0.000 0.268 43 R C 1.066 177.329 176.300 -0.060 0.000 1.044 43 R CA 0.602 56.657 56.100 -0.074 0.000 1.105 43 R CB 0.470 30.651 30.300 -0.198 0.000 0.989 43 R HN 0.285 nan 8.270 nan 0.000 0.447 44 D N 0.445 120.829 120.400 -0.026 0.000 2.263 44 D HA -0.179 4.459 4.640 -0.002 0.000 0.208 44 D C 0.509 176.792 176.300 -0.028 0.000 0.971 44 D CA 1.100 55.093 54.000 -0.012 0.000 0.867 44 D CB 0.097 40.898 40.800 0.002 0.000 0.929 44 D HN 0.609 nan 8.370 nan 0.000 0.492 45 D N -0.255 120.109 120.400 -0.060 0.000 2.342 45 D HA 0.011 4.650 4.640 -0.002 0.000 0.221 45 D C 1.241 177.480 176.300 -0.102 0.000 1.101 45 D CA -0.170 53.793 54.000 -0.062 0.000 0.837 45 D CB 0.512 41.281 40.800 -0.052 0.000 0.938 45 D HN 0.353 nan 8.370 nan 0.000 0.508 46 V N -0.042 119.784 119.914 -0.146 0.000 3.278 46 V HA 0.436 4.555 4.120 -0.002 0.000 0.215 46 V C 1.002 177.081 176.094 -0.025 0.000 1.287 46 V CA 0.279 62.472 62.300 -0.179 0.000 1.302 46 V CB -0.511 30.989 31.823 -0.539 0.000 1.228 46 V HN 0.298 nan 8.190 nan 0.000 0.523 47 A N 0.856 123.672 122.820 -0.005 0.000 2.734 47 A HA -0.193 4.126 4.320 -0.002 0.000 0.296 47 A C -0.131 177.529 177.584 0.127 0.000 1.474 47 A CA 0.797 52.872 52.037 0.064 0.000 0.735 47 A CB -2.123 16.909 19.000 0.054 0.000 1.062 47 A HN 0.473 nan 8.150 nan 0.000 0.463 48 L N -0.263 121.075 121.223 0.192 0.000 2.356 48 L HA 0.303 4.642 4.340 -0.002 0.000 0.264 48 L C 1.364 178.358 176.870 0.207 0.000 1.029 48 L CA -0.539 54.433 54.840 0.220 0.000 0.897 48 L CB 1.066 43.277 42.059 0.255 0.000 1.256 48 L HN 0.425 nan 8.230 nan 0.000 0.444 49 K N 0.626 121.087 120.400 0.103 0.000 2.211 49 K HA -0.064 4.255 4.320 -0.002 0.000 0.203 49 K C 1.264 177.873 176.600 0.015 0.000 1.050 49 K CA 0.965 57.285 56.287 0.056 0.000 0.945 49 K CB 0.190 32.699 32.500 0.015 0.000 0.732 49 K HN 0.544 nan 8.250 nan 0.000 0.451 50 N N 0.138 118.822 118.700 -0.027 0.000 2.333 50 N HA -0.031 4.708 4.740 -0.002 0.000 0.178 50 N C 1.612 176.998 175.510 -0.207 0.000 1.018 50 N CA 0.807 53.772 53.050 -0.142 0.000 0.882 50 N CB -0.097 38.243 38.487 -0.244 0.000 0.984 50 N HN 0.068 nan 8.380 nan 0.000 0.434 51 F N 2.064 121.845 119.950 -0.281 0.000 2.095 51 F HA -0.144 4.382 4.527 -0.002 0.000 0.298 51 F C 2.502 178.166 175.800 -0.226 0.000 1.104 51 F CA 1.268 58.982 58.000 -0.476 0.000 1.232 51 F CB -0.478 37.992 39.000 -0.884 0.000 0.987 51 F HN 0.015 nan 8.300 nan 0.000 0.475 52 A N -0.166 122.767 122.820 0.189 0.000 1.877 52 A HA -0.270 4.049 4.320 -0.002 0.000 0.216 52 A C 2.214 179.822 177.584 0.041 0.000 1.186 52 A CA 2.040 54.191 52.037 0.190 0.000 0.620 52 A CB -0.828 18.237 19.000 0.108 0.000 0.822 52 A HN 0.381 nan 8.150 nan 0.000 0.443 53 K N -1.768 118.621 120.400 -0.019 0.000 2.032 53 K HA -0.233 4.086 4.320 -0.002 0.000 0.209 53 K C 1.973 178.539 176.600 -0.056 0.000 1.048 53 K CA 1.897 58.156 56.287 -0.046 0.000 0.927 53 K CB -0.468 31.993 32.500 -0.065 0.000 0.712 53 K HN 0.492 nan 8.250 nan 0.000 0.441 54 Y N 0.459 120.597 120.300 -0.271 0.000 2.128 54 Y HA -0.225 4.324 4.550 -0.002 0.000 0.284 54 Y C 1.648 177.377 175.900 -0.284 0.000 1.154 54 Y CA 2.033 59.914 58.100 -0.364 0.000 1.149 54 Y CB -0.437 37.639 38.460 -0.640 0.000 0.976 54 Y HN 0.074 nan 8.280 nan 0.000 0.505 55 F N -1.297 118.618 119.950 -0.058 0.000 2.259 55 F HA -0.164 4.362 4.527 -0.002 0.000 0.298 55 F C 2.155 177.814 175.800 -0.235 0.000 1.088 55 F CA 0.446 58.352 58.000 -0.156 0.000 1.358 55 F CB -0.361 38.716 39.000 0.128 0.000 1.040 55 F HN 0.156 nan 8.300 nan 0.000 0.505 56 L N 0.034 121.242 121.223 -0.025 0.000 2.083 56 L HA -0.241 4.098 4.340 -0.002 0.000 0.209 56 L C 2.377 179.021 176.870 -0.377 0.000 1.083 56 L CA 1.927 56.650 54.840 -0.195 0.000 0.752 56 L CB -0.937 41.033 42.059 -0.148 0.000 0.899 56 L HN 0.131 nan 8.230 nan 0.000 0.433 57 H N -1.324 117.558 119.070 -0.314 0.000 2.353 57 H HA -0.146 4.409 4.556 -0.002 0.000 0.300 57 H C 2.128 177.239 175.328 -0.362 0.000 1.090 57 H CA 1.881 57.767 56.048 -0.270 0.000 1.327 57 H CB 0.169 29.792 29.762 -0.232 0.000 1.383 57 H HN 0.343 nan 8.280 nan 0.000 0.508 58 Q N -0.087 119.376 119.800 -0.560 0.000 2.124 58 Q HA -0.156 4.183 4.340 -0.002 0.000 0.202 58 Q C 2.612 178.252 176.000 -0.599 0.000 0.977 58 Q CA 1.425 56.746 55.803 -0.803 0.000 0.850 58 Q CB -0.701 27.142 28.738 -1.491 0.000 0.901 58 Q HN 0.457 nan 8.270 nan 0.000 0.429 59 S N -0.138 115.322 115.700 -0.401 0.000 2.356 59 S HA -0.186 4.282 4.470 -0.002 0.000 0.223 59 S C 1.724 176.240 174.600 -0.140 0.000 1.032 59 S CA 1.339 59.453 58.200 -0.143 0.000 1.005 59 S CB -0.184 62.953 63.200 -0.105 0.000 0.867 59 S HN 0.564 nan 8.310 nan 0.000 0.449 60 H N 0.447 119.411 119.070 -0.176 0.000 2.387 60 H HA 0.026 4.581 4.556 -0.002 0.000 0.299 60 H C 2.353 177.516 175.328 -0.276 0.000 1.090 60 H CA 1.458 57.395 56.048 -0.184 0.000 1.332 60 H CB -0.028 29.632 29.762 -0.169 0.000 1.386 60 H HN 0.534 nan 8.280 nan 0.000 0.516 61 E N 0.650 120.651 120.200 -0.332 0.000 2.077 61 E HA -0.167 4.182 4.350 -0.002 0.000 0.193 61 E C 2.014 178.240 176.600 -0.623 0.000 0.989 61 E CA 0.858 56.986 56.400 -0.453 0.000 0.800 61 E CB 0.128 29.522 29.700 -0.509 0.000 0.746 61 E HN 0.500 nan 8.360 nan 0.000 0.452 62 E N 0.609 120.550 120.200 -0.431 0.000 2.110 62 E HA -0.194 4.155 4.350 -0.002 0.000 0.193 62 E C 2.056 178.612 176.600 -0.072 0.000 0.988 62 E CA 0.777 57.015 56.400 -0.270 0.000 0.804 62 E CB -0.177 29.538 29.700 0.026 0.000 0.745 62 E HN 0.040 nan 8.360 nan 0.000 0.458 63 R N 1.848 122.330 120.500 -0.031 0.000 2.081 63 R HA -0.134 4.204 4.340 -0.002 0.000 0.235 63 R C 1.842 178.163 176.300 0.034 0.000 1.131 63 R CA 1.720 57.840 56.100 0.033 0.000 0.960 63 R CB -0.332 29.998 30.300 0.051 0.000 0.856 63 R HN 0.194 nan 8.270 nan 0.000 0.436 64 E N -0.967 119.219 120.200 -0.022 0.000 2.077 64 E HA -0.212 4.137 4.350 -0.002 0.000 0.193 64 E C 1.987 178.678 176.600 0.150 0.000 0.989 64 E CA 1.606 58.021 56.400 0.025 0.000 0.800 64 E CB -0.276 29.410 29.700 -0.022 0.000 0.746 64 E HN 0.672 nan 8.360 nan 0.000 0.452 65 H N 0.100 119.218 119.070 0.081 0.000 2.352 65 H HA -0.094 4.461 4.556 -0.002 0.000 0.299 65 H C 2.240 177.728 175.328 0.267 0.000 1.097 65 H CA 0.597 56.760 56.048 0.193 0.000 1.311 65 H CB 0.006 29.923 29.762 0.259 0.000 1.377 65 H HN 0.192 nan 8.280 nan 0.000 0.504 66 A N 1.327 124.332 122.820 0.309 0.000 1.877 66 A HA -0.202 4.117 4.320 -0.002 0.000 0.216 66 A C 2.116 179.809 177.584 0.182 0.000 1.186 66 A CA 1.694 53.864 52.037 0.222 0.000 0.620 66 A CB -0.364 18.732 19.000 0.160 0.000 0.822 66 A HN 0.447 nan 8.150 nan 0.000 0.443 67 E N -0.519 119.770 120.200 0.149 0.000 2.118 67 E HA -0.222 4.127 4.350 -0.002 0.000 0.195 67 E C 2.083 178.763 176.600 0.133 0.000 0.992 67 E CA 1.424 57.891 56.400 0.112 0.000 0.804 67 E CB -0.132 29.613 29.700 0.076 0.000 0.741 67 E HN 0.659 nan 8.360 nan 0.000 0.458 68 K N 0.856 121.368 120.400 0.186 0.000 2.148 68 K HA -0.128 4.191 4.320 -0.002 0.000 0.204 68 K C 2.043 178.836 176.600 0.322 0.000 1.050 68 K CA 0.747 57.169 56.287 0.226 0.000 0.942 68 K CB 0.038 32.663 32.500 0.208 0.000 0.724 68 K HN 0.075 nan 8.250 nan 0.000 0.446 69 L N 0.392 121.813 121.223 0.330 0.000 2.109 69 L HA -0.119 4.219 4.340 -0.002 0.000 0.207 69 L C 2.472 179.393 176.870 0.084 0.000 1.086 69 L CA 0.987 55.960 54.840 0.221 0.000 0.760 69 L CB -0.187 41.974 42.059 0.169 0.000 0.910 69 L HN 0.247 nan 8.230 nan 0.000 0.437 70 M N -0.580 119.075 119.600 0.091 0.000 2.117 70 M HA -0.240 4.239 4.480 -0.002 0.000 0.262 70 M C 2.360 178.672 176.300 0.020 0.000 1.065 70 M CA 1.663 56.993 55.300 0.050 0.000 1.114 70 M CB -0.362 32.274 32.600 0.061 0.000 1.361 70 M HN 0.108 nan 8.290 nan 0.000 0.408 71 K N 0.808 121.231 120.400 0.037 0.000 2.063 71 K HA -0.185 4.134 4.320 -0.002 0.000 0.208 71 K C 2.041 178.615 176.600 -0.044 0.000 1.048 71 K CA 1.127 57.422 56.287 0.013 0.000 0.928 71 K CB -0.210 32.316 32.500 0.044 0.000 0.713 71 K HN 0.253 nan 8.250 nan 0.000 0.442 72 L N 1.568 122.740 121.223 -0.084 0.000 2.017 72 L HA -0.218 4.120 4.340 -0.002 0.000 0.208 72 L C 2.344 179.058 176.870 -0.260 0.000 1.073 72 L CA 1.977 56.650 54.840 -0.277 0.000 0.745 72 L CB -1.047 40.600 42.059 -0.686 0.000 0.894 72 L HN 0.365 nan 8.230 nan 0.000 0.432 73 Q N 0.586 120.289 119.800 -0.160 0.000 2.045 73 Q HA -0.238 4.101 4.340 -0.002 0.000 0.206 73 Q C 1.955 177.869 176.000 -0.143 0.000 0.991 73 Q CA 2.422 58.157 55.803 -0.113 0.000 0.851 73 Q CB -0.202 28.513 28.738 -0.037 0.000 0.911 73 Q HN 0.501 nan 8.270 nan 0.000 0.418 74 N N -0.247 118.392 118.700 -0.102 0.000 2.188 74 N HA -0.135 4.604 4.740 -0.002 0.000 0.184 74 N C 1.650 177.081 175.510 -0.131 0.000 1.018 74 N CA 1.264 54.259 53.050 -0.091 0.000 0.858 74 N CB -0.189 38.269 38.487 -0.049 0.000 0.989 74 N HN 0.428 nan 8.380 nan 0.000 0.426 75 Q N 0.045 119.753 119.800 -0.154 0.000 2.135 75 Q HA -0.010 4.328 4.340 -0.002 0.000 0.204 75 Q C 1.299 177.143 176.000 -0.260 0.000 0.981 75 Q CA 1.028 56.729 55.803 -0.171 0.000 0.856 75 Q CB 0.108 28.756 28.738 -0.150 0.000 0.902 75 Q HN 0.193 nan 8.270 nan 0.000 0.425 76 R N -1.079 119.182 120.500 -0.399 0.000 2.310 76 R HA 0.087 4.426 4.340 -0.002 0.000 0.202 76 R C 1.045 177.093 176.300 -0.421 0.000 0.933 76 R CA 0.801 56.542 56.100 -0.599 0.000 1.054 76 R CB 0.558 30.083 30.300 -1.292 0.000 0.985 76 R HN 0.443 nan 8.270 nan 0.000 0.489 77 G N 0.155 108.809 108.800 -0.243 0.000 2.141 77 G HA2 -0.228 3.731 3.960 -0.002 0.000 0.242 77 G HA3 -0.228 3.731 3.960 -0.002 0.000 0.242 77 G C 0.513 175.397 174.900 -0.026 0.000 0.982 77 G CA 0.069 45.105 45.100 -0.107 0.000 0.662 77 G HN 0.587 nan 8.290 nan 0.000 0.527 78 G N -0.875 107.924 108.800 -0.001 0.000 2.616 78 G HA2 0.585 4.544 3.960 -0.002 0.000 0.268 78 G HA3 0.585 4.544 3.960 -0.002 0.000 0.268 78 G C -0.112 174.761 174.900 -0.045 0.000 1.213 78 G CA -0.617 44.536 45.100 0.087 0.000 0.926 78 G HN 0.318 nan 8.290 nan 0.000 0.523 79 R N -0.277 120.128 120.500 -0.158 0.000 2.480 79 R HA 0.305 4.644 4.340 -0.002 0.000 0.306 79 R C -0.354 175.758 176.300 -0.313 0.000 0.958 79 R CA -0.757 55.232 56.100 -0.185 0.000 0.861 79 R CB 1.759 31.979 30.300 -0.132 0.000 1.171 79 R HN 0.447 nan 8.270 nan 0.000 0.445 80 I N 3.939 124.472 120.570 -0.063 0.000 2.598 80 I HA 0.092 4.261 4.170 -0.002 0.000 0.284 80 I C 0.084 176.386 176.117 0.309 0.000 1.140 80 I CA 0.871 62.190 61.300 0.032 0.000 1.420 80 I CB 0.231 38.276 38.000 0.076 0.000 1.387 80 I HN 0.292 nan 8.210 nan 0.000 0.553 81 F N 7.031 126.996 119.950 0.025 0.000 2.499 81 F HA 0.461 4.986 4.527 -0.002 0.000 0.333 81 F C -0.177 175.638 175.800 0.024 0.000 1.138 81 F CA -1.046 56.966 58.000 0.020 0.000 0.945 81 F CB 1.373 40.382 39.000 0.016 0.000 1.181 81 F HN 0.175 nan 8.300 nan 0.000 0.435 82 L N 4.042 125.380 121.223 0.191 0.000 2.360 82 L HA 0.482 4.821 4.340 -0.002 0.000 0.271 82 L C -0.261 176.657 176.870 0.080 0.000 1.057 82 L CA -0.829 54.080 54.840 0.115 0.000 0.803 82 L CB 1.350 43.459 42.059 0.083 0.000 1.207 82 L HN 0.516 nan 8.230 nan 0.000 0.445 83 Q N 0.312 120.156 119.800 0.072 0.000 2.528 83 Q HA 0.345 4.684 4.340 -0.002 0.000 0.289 83 Q C -1.410 174.622 176.000 0.054 0.000 1.091 83 Q CA -1.016 54.819 55.803 0.053 0.000 0.797 83 Q CB 1.694 30.465 28.738 0.054 0.000 1.466 83 Q HN 0.445 nan 8.270 nan 0.000 0.436 84 D N 0.993 121.422 120.400 0.048 0.000 2.506 84 D HA 0.050 4.689 4.640 -0.002 0.000 0.234 84 D C -0.038 176.314 176.300 0.088 0.000 1.143 84 D CA 0.686 54.721 54.000 0.058 0.000 0.871 84 D CB 0.456 41.290 40.800 0.057 0.000 1.190 84 D HN 0.277 nan 8.370 nan 0.000 0.459 85 I N 2.863 123.494 120.570 0.103 0.000 2.301 85 I HA 0.040 4.209 4.170 -0.002 0.000 0.292 85 I C 0.818 177.107 176.117 0.287 0.000 1.046 85 I CA -0.774 60.634 61.300 0.180 0.000 1.282 85 I CB 0.450 38.512 38.000 0.103 0.000 1.409 85 I HN -0.123 nan 8.210 nan 0.000 0.484 86 K N 6.805 127.400 120.400 0.325 0.000 2.382 86 K HA 0.091 4.409 4.320 -0.002 0.000 0.275 86 K C 0.199 177.084 176.600 0.475 0.000 1.009 86 K CA -0.265 56.212 56.287 0.318 0.000 0.970 86 K CB 0.675 33.278 32.500 0.172 0.000 0.934 86 K HN 0.597 nan 8.250 nan 0.000 0.479 87 K N 2.207 122.789 120.400 0.303 0.000 2.276 87 K HA 0.176 4.495 4.320 -0.002 0.000 0.259 87 K C -2.314 174.337 176.600 0.085 0.000 1.001 87 K CA -1.250 55.090 56.287 0.089 0.000 0.927 87 K CB -0.291 32.221 32.500 0.021 0.000 0.969 87 K HN 0.149 nan 8.250 nan 0.000 0.490 88 P HA 0.007 nan 4.420 nan 0.000 0.269 88 P C -0.280 177.032 177.300 0.019 0.000 1.215 88 P CA -0.213 62.882 63.100 -0.008 0.000 0.780 88 P CB 0.443 32.143 31.700 -0.001 0.000 0.898 89 D N -0.403 120.046 120.400 0.082 0.000 2.221 89 D HA -0.101 4.538 4.640 -0.002 0.000 0.204 89 D C 0.487 176.634 176.300 -0.256 0.000 0.982 89 D CA 1.159 55.134 54.000 -0.041 0.000 0.857 89 D CB -0.074 40.733 40.800 0.011 0.000 0.934 89 D HN 0.244 nan 8.370 nan 0.000 0.475 90 C N -0.142 118.831 119.300 -0.544 0.000 2.707 90 C HA 0.266 4.724 4.460 -0.002 0.000 0.313 90 C C 0.904 175.352 174.990 -0.903 0.000 1.209 90 C CA -0.804 57.678 59.018 -0.893 0.000 1.635 90 C CB 1.511 28.352 27.740 -1.497 0.000 2.206 90 C HN 0.152 nan 8.230 nan 0.000 0.485 91 D N 0.333 120.330 120.400 -0.671 0.000 2.431 91 D HA 0.091 4.730 4.640 -0.002 0.000 0.235 91 D C -0.238 175.758 176.300 -0.506 0.000 0.980 91 D CA 0.942 54.680 54.000 -0.437 0.000 0.912 91 D CB 0.170 40.834 40.800 -0.228 0.000 1.056 91 D HN 0.644 nan 8.370 nan 0.000 0.494 92 D N -0.466 119.587 120.400 -0.579 0.000 2.414 92 D HA 0.067 4.706 4.640 -0.002 0.000 0.232 92 D C -0.163 175.664 176.300 -0.789 0.000 1.070 92 D CA -0.598 53.111 54.000 -0.485 0.000 0.839 92 D CB 0.617 41.298 40.800 -0.198 0.000 1.079 92 D HN -0.014 nan 8.370 nan 0.000 0.521 93 W N 3.145 123.814 121.300 -1.052 0.000 3.256 93 W HA 0.158 4.817 4.660 -0.001 0.000 0.269 93 W C 1.699 177.852 176.519 -0.610 0.000 1.310 93 W CA -0.283 56.567 57.345 -0.826 0.000 1.673 93 W CB 0.212 29.157 29.460 -0.858 0.000 1.115 93 W HN 0.668 nan 8.180 nan 0.000 0.686 94 E N -0.456 119.515 120.200 -0.382 0.000 4.795 94 E HA -0.319 4.030 4.350 -0.002 0.000 0.162 94 E C 0.347 177.012 176.600 0.108 0.000 1.142 94 E CA 1.893 58.264 56.400 -0.049 0.000 2.419 94 E CB -1.406 28.268 29.700 -0.044 0.000 1.740 94 E HN 0.171 nan 8.360 nan 0.000 0.493 95 S N -2.908 112.874 115.700 0.137 0.000 2.615 95 S HA 0.556 5.025 4.470 -0.002 0.000 0.268 95 S C 0.889 175.690 174.600 0.334 0.000 1.146 95 S CA -0.218 58.112 58.200 0.216 0.000 0.818 95 S CB 0.952 64.225 63.200 0.122 0.000 1.111 95 S HN 0.469 nan 8.310 nan 0.000 0.465 96 G N 0.546 109.473 108.800 0.213 0.000 2.446 96 G HA2 -0.135 3.824 3.960 -0.002 0.000 0.217 96 G HA3 -0.135 3.824 3.960 -0.002 0.000 0.217 96 G C 1.213 176.233 174.900 0.201 0.000 1.168 96 G CA 1.202 46.253 45.100 -0.082 0.000 0.771 96 G HN 0.845 nan 8.290 nan 0.000 0.551 97 L N 1.312 122.606 121.223 0.118 0.000 2.017 97 L HA -0.039 4.299 4.340 -0.002 0.000 0.208 97 L C 2.287 179.247 176.870 0.149 0.000 1.073 97 L CA 2.585 57.488 54.840 0.104 0.000 0.745 97 L CB -0.942 41.145 42.059 0.046 0.000 0.894 97 L HN 0.306 nan 8.230 nan 0.000 0.432 98 N N -0.437 118.354 118.700 0.150 0.000 2.166 98 N HA -0.144 4.595 4.740 -0.002 0.000 0.186 98 N C 1.784 177.412 175.510 0.196 0.000 1.019 98 N CA 1.486 54.621 53.050 0.143 0.000 0.856 98 N CB -0.217 38.333 38.487 0.105 0.000 0.993 98 N HN 0.503 nan 8.380 nan 0.000 0.426 99 A N 0.441 123.419 122.820 0.263 0.000 1.902 99 A HA -0.114 4.204 4.320 -0.002 0.000 0.217 99 A C 2.168 179.868 177.584 0.194 0.000 1.181 99 A CA 1.341 53.484 52.037 0.178 0.000 0.623 99 A CB -0.500 18.706 19.000 0.343 0.000 0.818 99 A HN 0.295 nan 8.150 nan 0.000 0.443 100 M N -0.306 119.522 119.600 0.380 0.000 2.108 100 M HA -0.161 4.318 4.480 -0.002 0.000 0.261 100 M C 1.908 178.357 176.300 0.249 0.000 1.066 100 M CA 1.584 57.119 55.300 0.391 0.000 1.107 100 M CB -1.450 31.346 32.600 0.327 0.000 1.356 100 M HN 0.546 nan 8.290 nan 0.000 0.406 101 E N -0.748 119.562 120.200 0.185 0.000 2.110 101 E HA -0.210 4.139 4.350 -0.002 0.000 0.193 101 E C 2.228 178.918 176.600 0.149 0.000 0.988 101 E CA 1.372 57.860 56.400 0.147 0.000 0.804 101 E CB -0.250 29.516 29.700 0.110 0.000 0.745 101 E HN 0.573 nan 8.360 nan 0.000 0.458 102 C N 0.806 120.186 119.300 0.133 0.000 2.429 102 C HA -0.062 4.397 4.460 -0.002 0.000 0.277 102 C C 2.896 177.931 174.990 0.075 0.000 1.262 102 C CA 1.180 60.271 59.018 0.121 0.000 1.733 102 C CB -0.886 26.950 27.740 0.160 0.000 2.010 102 C HN 0.476 nan 8.230 nan 0.000 0.483 103 A N 0.216 123.054 122.820 0.029 0.000 1.902 103 A HA -0.079 4.239 4.320 -0.002 0.000 0.217 103 A C 2.094 179.768 177.584 0.149 0.000 1.181 103 A CA 1.808 53.866 52.037 0.035 0.000 0.623 103 A CB -0.879 18.297 19.000 0.293 0.000 0.818 103 A HN 0.652 nan 8.150 nan 0.000 0.443 104 L N -0.615 120.722 121.223 0.190 0.000 2.012 104 L HA -0.207 4.132 4.340 -0.002 0.000 0.210 104 L C 2.329 179.291 176.870 0.153 0.000 1.073 104 L CA 2.945 57.887 54.840 0.169 0.000 0.748 104 L CB -0.958 41.195 42.059 0.157 0.000 0.891 104 L HN 0.637 nan 8.230 nan 0.000 0.431 105 H N -1.331 117.785 119.070 0.076 0.000 2.353 105 H HA -0.190 4.365 4.556 -0.002 0.000 0.300 105 H C 2.040 177.409 175.328 0.069 0.000 1.090 105 H CA 2.178 58.267 56.048 0.068 0.000 1.327 105 H CB -0.183 29.620 29.762 0.068 0.000 1.383 105 H HN 0.355 nan 8.280 nan 0.000 0.508 106 L N 0.741 122.048 121.223 0.139 0.000 2.012 106 L HA -0.153 4.186 4.340 -0.002 0.000 0.210 106 L C 1.948 178.851 176.870 0.054 0.000 1.073 106 L CA 1.941 56.827 54.840 0.077 0.000 0.748 106 L CB -0.545 41.505 42.059 -0.014 0.000 0.891 106 L HN 0.324 nan 8.230 nan 0.000 0.431 107 E N 0.019 120.268 120.200 0.081 0.000 2.150 107 E HA -0.210 4.139 4.350 -0.002 0.000 0.193 107 E C 2.150 178.786 176.600 0.060 0.000 0.985 107 E CA 1.166 57.631 56.400 0.109 0.000 0.814 107 E CB -0.163 29.629 29.700 0.154 0.000 0.752 107 E HN 0.618 nan 8.360 nan 0.000 0.466 108 K N 0.669 121.077 120.400 0.014 0.000 2.097 108 K HA -0.062 4.257 4.320 -0.002 0.000 0.205 108 K C 1.924 178.490 176.600 -0.056 0.000 1.050 108 K CA 0.750 57.022 56.287 -0.024 0.000 0.938 108 K CB -0.022 32.451 32.500 -0.045 0.000 0.718 108 K HN -0.015 nan 8.250 nan 0.000 0.442 109 N N 0.759 119.396 118.700 -0.107 0.000 2.120 109 N HA -0.124 4.615 4.740 -0.002 0.000 0.188 109 N C 1.854 177.365 175.510 0.001 0.000 1.024 109 N CA 0.945 53.947 53.050 -0.080 0.000 0.852 109 N CB -0.319 38.113 38.487 -0.092 0.000 1.003 109 N HN -0.062 nan 8.380 nan 0.000 0.424 110 V N 1.583 121.524 119.914 0.045 0.000 2.343 110 V HA -0.194 3.925 4.120 -0.002 0.000 0.247 110 V C 2.171 178.303 176.094 0.065 0.000 1.051 110 V CA 1.443 63.792 62.300 0.083 0.000 1.036 110 V CB -0.655 31.250 31.823 0.137 0.000 0.654 110 V HN 0.307 nan 8.190 nan 0.000 0.451 111 N N 0.271 119.003 118.700 0.053 0.000 2.069 111 N HA -0.237 4.502 4.740 -0.002 0.000 0.191 111 N C 1.874 177.398 175.510 0.024 0.000 1.031 111 N CA 1.893 54.967 53.050 0.041 0.000 0.852 111 N CB -0.283 38.223 38.487 0.031 0.000 1.018 111 N HN 0.484 nan 8.380 nan 0.000 0.423 112 Q N 0.120 119.925 119.800 0.010 0.000 2.096 112 Q HA -0.058 4.281 4.340 -0.002 0.000 0.204 112 Q C 2.099 178.106 176.000 0.012 0.000 0.982 112 Q CA 1.903 57.708 55.803 0.004 0.000 0.850 112 Q CB -0.966 27.766 28.738 -0.010 0.000 0.901 112 Q HN 0.337 nan 8.270 nan 0.000 0.422 113 S N -1.011 114.699 115.700 0.017 0.000 2.368 113 S HA -0.090 4.379 4.470 -0.002 0.000 0.225 113 S C 1.809 176.423 174.600 0.023 0.000 1.030 113 S CA 1.231 59.443 58.200 0.019 0.000 0.999 113 S CB -0.289 62.926 63.200 0.025 0.000 0.844 113 S HN 0.495 nan 8.310 nan 0.000 0.459 114 L N 0.844 122.084 121.223 0.029 0.000 2.093 114 L HA -0.050 4.288 4.340 -0.002 0.000 0.208 114 L C 2.401 179.308 176.870 0.061 0.000 1.085 114 L CA 0.979 55.840 54.840 0.034 0.000 0.755 114 L CB -0.454 41.630 42.059 0.042 0.000 0.904 114 L HN 0.340 nan 8.230 nan 0.000 0.435 115 L N -0.668 120.582 121.223 0.044 0.000 2.093 115 L HA -0.192 4.147 4.340 -0.002 0.000 0.208 115 L C 2.483 179.391 176.870 0.065 0.000 1.085 115 L CA 1.226 56.092 54.840 0.044 0.000 0.755 115 L CB -0.476 41.589 42.059 0.009 0.000 0.904 115 L HN 0.272 nan 8.230 nan 0.000 0.435 116 E N 0.136 120.361 120.200 0.041 0.000 2.110 116 E HA -0.238 4.111 4.350 -0.002 0.000 0.193 116 E C 2.321 178.943 176.600 0.037 0.000 0.988 116 E CA 0.933 57.351 56.400 0.032 0.000 0.804 116 E CB -0.094 29.615 29.700 0.014 0.000 0.745 116 E HN 0.415 nan 8.360 nan 0.000 0.458 117 L N 0.810 122.058 121.223 0.042 0.000 2.046 117 L HA -0.216 4.123 4.340 -0.002 0.000 0.208 117 L C 2.714 179.615 176.870 0.052 0.000 1.077 117 L CA 1.341 56.200 54.840 0.032 0.000 0.747 117 L CB -0.300 41.775 42.059 0.027 0.000 0.896 117 L HN 0.344 nan 8.230 nan 0.000 0.432 118 H N 0.470 119.545 119.070 0.008 0.000 2.389 118 H HA -0.222 4.332 4.556 -0.002 0.000 0.299 118 H C 2.197 177.528 175.328 0.005 0.000 1.081 118 H CA 1.904 57.962 56.048 0.016 0.000 1.345 118 H CB 0.217 29.989 29.762 0.018 0.000 1.393 118 H HN 0.304 nan 8.280 nan 0.000 0.520 119 K N 0.319 120.812 120.400 0.156 0.000 2.057 119 K HA -0.146 4.173 4.320 -0.002 0.000 0.207 119 K C 2.351 178.954 176.600 0.005 0.000 1.049 119 K CA 1.330 57.669 56.287 0.087 0.000 0.931 119 K CB -0.193 32.342 32.500 0.057 0.000 0.714 119 K HN 0.194 nan 8.250 nan 0.000 0.440 120 L N 1.218 122.430 121.223 -0.019 0.000 2.017 120 L HA -0.096 4.243 4.340 -0.002 0.000 0.208 120 L C 2.281 179.098 176.870 -0.089 0.000 1.073 120 L CA 2.185 56.987 54.840 -0.064 0.000 0.745 120 L CB -0.854 41.166 42.059 -0.065 0.000 0.894 120 L HN 0.246 nan 8.230 nan 0.000 0.432 121 A N -1.652 121.110 122.820 -0.097 0.000 1.933 121 A HA -0.206 4.112 4.320 -0.002 0.000 0.218 121 A C 2.268 179.779 177.584 -0.121 0.000 1.175 121 A CA 2.303 54.271 52.037 -0.115 0.000 0.628 121 A CB -1.220 17.683 19.000 -0.162 0.000 0.814 121 A HN 0.534 nan 8.150 nan 0.000 0.444 122 T N 0.168 114.640 114.554 -0.136 0.000 2.708 122 T HA -0.118 4.231 4.350 -0.002 0.000 0.266 122 T C 1.505 176.179 174.700 -0.043 0.000 1.037 122 T CA 1.524 63.581 62.100 -0.072 0.000 1.146 122 T CB -0.415 68.453 68.868 -0.001 0.000 0.865 122 T HN 0.461 nan 8.240 nan 0.000 0.435 123 D N 0.983 121.353 120.400 -0.050 0.000 2.178 123 D HA -0.049 4.590 4.640 -0.002 0.000 0.201 123 D C 1.812 178.067 176.300 -0.074 0.000 0.980 123 D CA 0.918 54.883 54.000 -0.057 0.000 0.842 123 D CB -0.046 40.712 40.800 -0.071 0.000 0.948 123 D HN 0.218 nan 8.370 nan 0.000 0.472 124 K N 0.881 121.226 120.400 -0.093 0.000 2.417 124 K HA 0.074 4.393 4.320 -0.002 0.000 0.196 124 K C -0.076 176.512 176.600 -0.021 0.000 1.023 124 K CA -0.228 56.008 56.287 -0.085 0.000 1.122 124 K CB -0.172 32.249 32.500 -0.132 0.000 0.850 124 K HN 0.076 nan 8.250 nan 0.000 0.521 125 N N 2.613 121.301 118.700 -0.020 0.000 2.714 125 N HA -0.197 4.542 4.740 -0.002 0.000 0.253 125 N C -0.767 174.754 175.510 0.020 0.000 1.024 125 N CA 0.733 53.783 53.050 0.001 0.000 0.726 125 N CB -0.857 37.636 38.487 0.010 0.000 0.908 125 N HN 0.279 nan 8.380 nan 0.000 0.542 126 D N 0.483 120.891 120.400 0.013 0.000 2.479 126 D HA 0.215 4.854 4.640 -0.002 0.000 0.247 126 D C -1.271 175.053 176.300 0.041 0.000 1.119 126 D CA -1.894 52.139 54.000 0.054 0.000 0.922 126 D CB 0.995 41.842 40.800 0.079 0.000 1.014 126 D HN 0.142 nan 8.370 nan 0.000 0.510 127 P HA -0.139 nan 4.420 nan 0.000 0.222 127 P C 1.395 178.741 177.300 0.076 0.000 1.153 127 P CA 0.661 63.789 63.100 0.047 0.000 0.798 127 P CB 0.266 31.999 31.700 0.055 0.000 0.796 128 H N 0.466 119.560 119.070 0.041 0.000 2.353 128 H HA -0.095 4.459 4.556 -0.002 0.000 0.300 128 H C 1.800 177.187 175.328 0.099 0.000 1.090 128 H CA 1.128 57.212 56.048 0.060 0.000 1.327 128 H CB -0.381 29.398 29.762 0.029 0.000 1.383 128 H HN -0.045 nan 8.280 nan 0.000 0.508 129 L N 0.790 122.057 121.223 0.074 0.000 2.093 129 L HA -0.103 4.236 4.340 -0.002 0.000 0.208 129 L C 2.761 179.655 176.870 0.041 0.000 1.085 129 L CA 1.281 56.157 54.840 0.059 0.000 0.755 129 L CB -1.152 40.979 42.059 0.119 0.000 0.904 129 L HN 0.332 nan 8.230 nan 0.000 0.435 130 C N -0.088 119.177 119.300 -0.059 0.000 2.413 130 C HA -0.204 4.255 4.460 -0.002 0.000 0.277 130 C C 2.555 177.586 174.990 0.070 0.000 1.228 130 C CA 1.277 60.203 59.018 -0.154 0.000 1.731 130 C CB -1.093 26.517 27.740 -0.217 0.000 2.042 130 C HN 0.735 nan 8.230 nan 0.000 0.468 131 D N -0.569 119.853 120.400 0.036 0.000 2.144 131 D HA -0.193 4.446 4.640 -0.002 0.000 0.199 131 D C 1.886 178.204 176.300 0.030 0.000 0.984 131 D CA 1.150 55.165 54.000 0.025 0.000 0.834 131 D CB -0.325 40.468 40.800 -0.011 0.000 0.955 131 D HN 0.505 nan 8.370 nan 0.000 0.465 132 F N 0.677 120.556 119.950 -0.118 0.000 2.095 132 F HA -0.105 4.421 4.527 -0.002 0.000 0.298 132 F C 1.925 177.833 175.800 0.180 0.000 1.104 132 F CA 1.454 59.467 58.000 0.022 0.000 1.232 132 F CB -0.198 38.768 39.000 -0.057 0.000 0.987 132 F HN 0.008 nan 8.300 nan 0.000 0.475 133 I N 0.313 121.030 120.570 0.245 0.000 2.202 133 I HA -0.260 3.909 4.170 -0.002 0.000 0.242 133 I C 2.284 178.481 176.117 0.133 0.000 1.091 133 I CA 1.653 63.076 61.300 0.206 0.000 1.368 133 I CB -0.596 37.563 38.000 0.265 0.000 1.058 133 I HN 0.195 nan 8.210 nan 0.000 0.410 134 E N 0.281 120.548 120.200 0.112 0.000 2.051 134 E HA -0.192 4.157 4.350 -0.002 0.000 0.192 134 E C 2.171 178.715 176.600 -0.093 0.000 0.991 134 E CA 1.966 58.378 56.400 0.020 0.000 0.799 134 E CB -0.161 29.562 29.700 0.038 0.000 0.748 134 E HN 0.433 nan 8.360 nan 0.000 0.449 135 T N 0.014 114.451 114.554 -0.194 0.000 2.737 135 T HA -0.109 4.239 4.350 -0.002 0.000 0.265 135 T C 1.459 175.843 174.700 -0.525 0.000 1.038 135 T CA 1.133 62.991 62.100 -0.404 0.000 1.144 135 T CB -0.132 68.362 68.868 -0.623 0.000 0.866 135 T HN 0.251 nan 8.240 nan 0.000 0.434 136 H N -1.480 117.404 119.070 -0.310 0.000 2.654 136 H HA 0.237 4.791 4.556 -0.002 0.000 0.264 136 H C 0.934 175.780 175.328 -0.803 0.000 0.954 136 H CA 0.518 56.232 56.048 -0.557 0.000 1.199 136 H CB 0.494 29.790 29.762 -0.776 0.000 1.446 136 H HN 0.432 nan 8.280 nan 0.000 0.516 137 Y N -0.609 119.571 120.300 -0.200 0.000 2.784 137 Y HA 0.137 4.686 4.550 -0.001 0.000 0.267 137 Y C 2.377 178.204 175.900 -0.121 0.000 1.117 137 Y CA -0.123 57.867 58.100 -0.184 0.000 1.231 137 Y CB 0.135 38.506 38.460 -0.148 0.000 1.441 137 Y HN -0.111 nan 8.280 nan 0.000 0.469 138 L N 0.230 121.480 121.223 0.046 0.000 2.056 138 L HA -0.201 4.137 4.340 -0.002 0.000 0.207 138 L C 1.900 178.757 176.870 -0.022 0.000 1.078 138 L CA 1.973 56.819 54.840 0.011 0.000 0.749 138 L CB -0.438 41.610 42.059 -0.019 0.000 0.901 138 L HN 0.266 nan 8.230 nan 0.000 0.433 139 N N 0.004 118.674 118.700 -0.050 0.000 2.300 139 N HA -0.195 4.544 4.740 -0.002 0.000 0.179 139 N C 1.716 177.200 175.510 -0.044 0.000 1.016 139 N CA 0.738 53.759 53.050 -0.049 0.000 0.876 139 N CB 0.149 38.600 38.487 -0.060 0.000 0.979 139 N HN 0.124 nan 8.380 nan 0.000 0.432 140 E N 0.166 120.325 120.200 -0.068 0.000 2.085 140 E HA -0.166 4.183 4.350 -0.002 0.000 0.194 140 E C 1.676 178.276 176.600 -0.001 0.000 0.994 140 E CA 1.272 57.640 56.400 -0.055 0.000 0.801 140 E CB -0.135 29.482 29.700 -0.139 0.000 0.743 140 E HN 0.305 nan 8.360 nan 0.000 0.453 141 Q N -0.271 119.535 119.800 0.009 0.000 2.079 141 Q HA -0.066 4.273 4.340 -0.002 0.000 0.200 141 Q C 2.385 178.406 176.000 0.035 0.000 0.974 141 Q CA 1.153 56.984 55.803 0.047 0.000 0.840 141 Q CB -0.592 28.179 28.738 0.055 0.000 0.898 141 Q HN 0.260 nan 8.270 nan 0.000 0.430 142 V N 1.447 121.369 119.914 0.013 0.000 2.332 142 V HA -0.271 3.848 4.120 -0.002 0.000 0.248 142 V C 2.251 178.349 176.094 0.008 0.000 1.055 142 V CA 1.830 64.134 62.300 0.006 0.000 1.038 142 V CB -0.388 31.430 31.823 -0.008 0.000 0.651 142 V HN 0.359 nan 8.190 nan 0.000 0.450 143 K N 0.028 120.430 120.400 0.004 0.000 2.057 143 K HA -0.116 4.203 4.320 -0.002 0.000 0.207 143 K C 2.296 178.905 176.600 0.016 0.000 1.049 143 K CA 1.446 57.735 56.287 0.003 0.000 0.931 143 K CB -0.394 32.105 32.500 -0.002 0.000 0.714 143 K HN 0.482 nan 8.250 nan 0.000 0.440 144 A N 1.409 124.253 122.820 0.041 0.000 1.898 144 A HA -0.129 4.190 4.320 -0.002 0.000 0.216 144 A C 2.119 179.746 177.584 0.072 0.000 1.181 144 A CA 1.233 53.312 52.037 0.071 0.000 0.620 144 A CB -0.530 18.538 19.000 0.112 0.000 0.819 144 A HN 0.161 nan 8.150 nan 0.000 0.442 145 I N -0.620 119.988 120.570 0.063 0.000 2.226 145 I HA -0.234 3.935 4.170 -0.002 0.000 0.245 145 I C 2.502 178.638 176.117 0.031 0.000 1.100 145 I CA 1.778 63.113 61.300 0.059 0.000 1.374 145 I CB -0.140 37.889 38.000 0.048 0.000 1.057 145 I HN 0.262 nan 8.210 nan 0.000 0.413 146 K N 1.456 121.863 120.400 0.011 0.000 2.057 146 K HA -0.247 4.072 4.320 -0.002 0.000 0.207 146 K C 1.978 178.549 176.600 -0.048 0.000 1.049 146 K CA 1.790 58.072 56.287 -0.009 0.000 0.931 146 K CB -0.287 32.206 32.500 -0.011 0.000 0.714 146 K HN 0.348 nan 8.250 nan 0.000 0.440 147 E N -0.027 120.127 120.200 -0.076 0.000 2.051 147 E HA -0.182 4.167 4.350 -0.002 0.000 0.192 147 E C 1.956 178.342 176.600 -0.356 0.000 0.991 147 E CA 1.381 57.648 56.400 -0.222 0.000 0.799 147 E CB -0.140 29.462 29.700 -0.164 0.000 0.748 147 E HN 0.352 nan 8.360 nan 0.000 0.449 148 L N 0.132 121.292 121.223 -0.104 0.000 2.093 148 L HA -0.065 4.274 4.340 -0.002 0.000 0.208 148 L C 2.615 179.513 176.870 0.046 0.000 1.085 148 L CA 1.066 55.923 54.840 0.027 0.000 0.755 148 L CB -0.554 41.608 42.059 0.171 0.000 0.904 148 L HN 0.309 nan 8.230 nan 0.000 0.435 149 G N -0.286 108.529 108.800 0.024 0.000 2.421 149 G HA2 -0.267 3.691 3.960 -0.002 0.000 0.216 149 G HA3 -0.267 3.691 3.960 -0.002 0.000 0.216 149 G C 1.132 176.054 174.900 0.037 0.000 1.171 149 G CA 0.915 46.038 45.100 0.039 0.000 0.775 149 G HN 0.285 nan 8.290 nan 0.000 0.543 150 D N 0.156 120.556 120.400 -0.000 0.000 2.123 150 D HA -0.091 4.548 4.640 -0.002 0.000 0.196 150 D C 2.242 178.641 176.300 0.165 0.000 0.992 150 D CA 0.977 55.003 54.000 0.043 0.000 0.833 150 D CB -0.380 40.417 40.800 -0.005 0.000 0.954 150 D HN 0.286 nan 8.370 nan 0.000 0.455 151 H N 0.070 119.189 119.070 0.082 0.000 2.321 151 H HA -0.018 4.537 4.556 -0.002 0.000 0.300 151 H C 2.438 177.718 175.328 -0.081 0.000 1.087 151 H CA 0.471 56.570 56.048 0.085 0.000 1.319 151 H CB -0.695 29.117 29.762 0.084 0.000 1.379 151 H HN 0.001 nan 8.280 nan 0.000 0.501 152 V N 0.488 120.468 119.914 0.111 0.000 2.287 152 V HA -0.271 3.848 4.120 -0.002 0.000 0.248 152 V C 2.420 178.523 176.094 0.014 0.000 1.053 152 V CA 2.300 64.625 62.300 0.041 0.000 1.027 152 V CB -0.817 31.051 31.823 0.075 0.000 0.646 152 V HN 0.477 nan 8.190 nan 0.000 0.447 153 T N 0.135 114.715 114.554 0.043 0.000 2.684 153 T HA -0.204 4.145 4.350 -0.002 0.000 0.267 153 T C 1.867 176.586 174.700 0.032 0.000 1.036 153 T CA 1.764 63.887 62.100 0.038 0.000 1.148 153 T CB -0.412 68.485 68.868 0.049 0.000 0.863 153 T HN 0.456 nan 8.240 nan 0.000 0.436 154 N N 1.015 119.750 118.700 0.059 0.000 2.120 154 N HA -0.011 4.728 4.740 -0.002 0.000 0.188 154 N C 1.976 177.475 175.510 -0.019 0.000 1.024 154 N CA 0.989 54.086 53.050 0.078 0.000 0.852 154 N CB -0.393 38.245 38.487 0.251 0.000 1.003 154 N HN 0.333 nan 8.380 nan 0.000 0.424 155 L N 1.114 122.220 121.223 -0.195 0.000 2.046 155 L HA -0.139 4.200 4.340 -0.002 0.000 0.208 155 L C 2.604 179.434 176.870 -0.066 0.000 1.077 155 L CA 1.148 55.855 54.840 -0.223 0.000 0.747 155 L CB -0.257 41.600 42.059 -0.337 0.000 0.896 155 L HN 0.111 nan 8.230 nan 0.000 0.432 156 R N 0.029 120.508 120.500 -0.035 0.000 2.073 156 R HA -0.169 4.170 4.340 -0.002 0.000 0.234 156 R C 2.321 178.627 176.300 0.010 0.000 1.134 156 R CA 1.398 57.497 56.100 -0.002 0.000 0.952 156 R CB -0.264 30.041 30.300 0.009 0.000 0.850 156 R HN 0.316 nan 8.270 nan 0.000 0.433 157 K N 0.187 120.597 120.400 0.015 0.000 2.147 157 K HA -0.086 4.232 4.320 -0.002 0.000 0.205 157 K C 1.989 178.607 176.600 0.029 0.000 1.049 157 K CA 1.335 57.636 56.287 0.024 0.000 0.936 157 K CB -0.030 32.488 32.500 0.030 0.000 0.722 157 K HN 0.193 nan 8.250 nan 0.000 0.446 158 M N -0.903 118.718 119.600 0.035 0.000 2.492 158 M HA 0.002 4.481 4.480 -0.002 0.000 0.262 158 M C 0.978 177.305 176.300 0.045 0.000 1.090 158 M CA 1.060 56.391 55.300 0.050 0.000 1.110 158 M CB 0.542 33.190 32.600 0.079 0.000 1.407 158 M HN 0.448 nan 8.290 nan 0.000 0.470 159 G N 0.126 108.945 108.800 0.032 0.000 2.168 159 G HA2 -0.097 3.861 3.960 -0.002 0.000 0.197 159 G HA3 -0.097 3.861 3.960 -0.002 0.000 0.197 159 G C 0.126 175.044 174.900 0.030 0.000 0.997 159 G CA -0.203 44.916 45.100 0.031 0.000 0.658 159 G HN 0.654 nan 8.290 nan 0.000 0.513 160 A N 0.701 123.535 122.820 0.024 0.000 2.406 160 A HA 0.696 5.015 4.320 -0.002 0.000 0.243 160 A C -0.121 177.476 177.584 0.022 0.000 1.082 160 A CA -0.211 51.840 52.037 0.024 0.000 0.786 160 A CB 0.584 19.587 19.000 0.005 0.000 1.029 160 A HN 0.147 nan 8.150 nan 0.000 0.495 161 P HA 0.062 nan 4.420 nan 0.000 0.251 161 P C 0.435 177.758 177.300 0.039 0.000 1.223 161 P CA 0.537 63.659 63.100 0.038 0.000 0.796 161 P CB 0.377 32.103 31.700 0.043 0.000 1.068 162 E N 0.480 120.699 120.200 0.032 0.000 2.077 162 E HA -0.079 4.270 4.350 -0.002 0.000 0.193 162 E C 1.076 177.696 176.600 0.034 0.000 0.989 162 E CA 0.859 57.277 56.400 0.030 0.000 0.800 162 E CB -0.725 28.989 29.700 0.024 0.000 0.746 162 E HN 0.081 nan 8.360 nan 0.000 0.452 163 S N -0.047 115.677 115.700 0.039 0.000 2.414 163 S HA 0.241 4.710 4.470 -0.002 0.000 0.290 163 S C 1.224 175.862 174.600 0.064 0.000 1.160 163 S CA -0.044 58.184 58.200 0.048 0.000 1.069 163 S CB 0.654 63.885 63.200 0.052 0.000 1.012 163 S HN 0.317 nan 8.310 nan 0.000 0.510 164 G N 4.733 113.568 108.800 0.059 0.000 2.422 164 G HA2 -0.143 3.816 3.960 -0.002 0.000 0.218 164 G HA3 -0.143 3.816 3.960 -0.002 0.000 0.218 164 G C 1.217 176.186 174.900 0.115 0.000 1.140 164 G CA 0.657 45.804 45.100 0.077 0.000 0.775 164 G HN 0.666 nan 8.290 nan 0.000 0.545 165 L N 1.406 122.682 121.223 0.087 0.000 2.042 165 L HA 0.073 4.412 4.340 -0.002 0.000 0.210 165 L C 3.070 180.059 176.870 0.198 0.000 1.076 165 L CA 2.089 57.000 54.840 0.119 0.000 0.749 165 L CB -0.722 41.377 42.059 0.066 0.000 0.893 165 L HN 0.238 nan 8.230 nan 0.000 0.432 166 A N -0.690 122.222 122.820 0.153 0.000 1.865 166 A HA -0.242 4.076 4.320 -0.002 0.000 0.217 166 A C 2.144 179.865 177.584 0.228 0.000 1.191 166 A CA 1.965 54.101 52.037 0.166 0.000 0.623 166 A CB -0.690 18.373 19.000 0.105 0.000 0.826 166 A HN 0.619 nan 8.150 nan 0.000 0.444 167 E N -1.747 118.576 120.200 0.206 0.000 2.110 167 E HA -0.209 4.139 4.350 -0.002 0.000 0.193 167 E C 1.894 178.704 176.600 0.351 0.000 0.988 167 E CA 1.394 57.950 56.400 0.259 0.000 0.804 167 E CB -0.347 29.421 29.700 0.113 0.000 0.745 167 E HN 0.815 nan 8.360 nan 0.000 0.458 168 Y N 1.660 122.062 120.300 0.170 0.000 2.145 168 Y HA -0.207 4.342 4.550 -0.002 0.000 0.286 168 Y C 2.040 178.024 175.900 0.140 0.000 1.145 168 Y CA 1.477 59.661 58.100 0.141 0.000 1.148 168 Y CB -0.147 38.365 38.460 0.086 0.000 0.981 168 Y HN -0.079 nan 8.280 nan 0.000 0.507 169 L N -1.375 120.020 121.223 0.288 0.000 2.109 169 L HA -0.147 4.192 4.340 -0.002 0.000 0.207 169 L C 2.274 179.238 176.870 0.157 0.000 1.086 169 L CA 1.121 56.086 54.840 0.208 0.000 0.760 169 L CB -0.658 41.594 42.059 0.322 0.000 0.910 169 L HN 0.275 nan 8.230 nan 0.000 0.437 170 F N 1.207 121.189 119.950 0.055 0.000 2.134 170 F HA -0.289 4.237 4.527 -0.001 0.000 0.299 170 F C 2.409 178.093 175.800 -0.192 0.000 1.097 170 F CA 1.900 59.876 58.000 -0.040 0.000 1.264 170 F CB -0.272 38.726 39.000 -0.002 0.000 1.001 170 F HN 0.182 nan 8.300 nan 0.000 0.479 171 D N 0.264 120.686 120.400 0.038 0.000 2.133 171 D HA -0.219 4.420 4.640 -0.002 0.000 0.195 171 D C 1.831 177.908 176.300 -0.371 0.000 0.997 171 D CA 1.399 55.291 54.000 -0.180 0.000 0.840 171 D CB 0.082 40.923 40.800 0.068 0.000 0.947 171 D HN 0.260 nan 8.370 nan 0.000 0.452 172 K N -0.179 119.984 120.400 -0.394 0.000 2.044 172 K HA -0.058 4.261 4.320 -0.002 0.000 0.204 172 K C 2.237 178.557 176.600 -0.467 0.000 1.049 172 K CA 0.875 56.882 56.287 -0.466 0.000 0.945 172 K CB -0.692 31.461 32.500 -0.578 0.000 0.724 172 K HN 0.444 nan 8.250 nan 0.000 0.440 173 H N 0.098 118.981 119.070 -0.312 0.000 2.399 173 H HA 0.093 4.647 4.556 -0.002 0.000 0.300 173 H C 1.678 176.762 175.328 -0.406 0.000 1.048 173 H CA 1.293 57.167 56.048 -0.290 0.000 1.370 173 H CB 0.350 29.988 29.762 -0.206 0.000 1.428 173 H HN 0.122 nan 8.280 nan 0.000 0.534 174 T N 0.835 115.052 114.554 -0.562 0.000 2.983 174 T HA 0.113 4.462 4.350 -0.002 0.000 0.250 174 T C 2.119 176.371 174.700 -0.747 0.000 1.037 174 T CA 0.316 61.949 62.100 -0.778 0.000 1.142 174 T CB 0.142 68.128 68.868 -1.469 0.000 0.876 174 T HN 0.111 nan 8.240 nan 0.000 0.455 175 L N 0.623 121.337 121.223 -0.848 0.000 2.585 175 L HA 0.348 4.687 4.340 -0.002 0.000 0.226 175 L C 1.530 178.142 176.870 -0.430 0.000 1.113 175 L CA -0.400 54.028 54.840 -0.687 0.000 0.876 175 L CB -0.276 41.264 42.059 -0.867 0.000 1.072 175 L HN 0.185 nan 8.230 nan 0.000 0.468 176 G N 0.000 108.571 108.800 -0.382 0.000 5.446 176 G HA2 0.000 3.959 3.960 -0.002 0.000 0.244 176 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 176 G CA 0.000 44.933 45.100 -0.279 0.000 0.502 176 G HN 0.000 nan 8.290 nan 0.000 0.925