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 2wro_1_U DATA FIRST_RESID 2 DATA SEQUENCE PRAKTGVVRR RKHKKILKLA KGYWGLRSKS FRKARETLFA AGNYAYAHRK DATA SEQUENCE RRKRDFRRLW IVRINAACRQ HGLNYSTFIH GLKKAGIEVD RKNLADLAVR DATA SEQUENCE EPQVFAELVE RAKAAQG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.301 177.300 0.002 0.000 1.155 2 P CA 0.000 63.101 63.100 0.002 0.000 0.800 2 P CB 0.000 31.701 31.700 0.002 0.000 0.726 3 R N 2.045 122.546 120.500 0.002 0.000 2.488 3 R HA 0.422 4.762 4.340 0.000 0.000 0.306 3 R C 0.409 176.711 176.300 0.003 0.000 1.271 3 R CA 0.291 56.392 56.100 0.002 0.000 1.022 3 R CB -0.073 30.228 30.300 0.002 0.000 1.054 3 R HN 0.266 nan 8.270 nan 0.000 0.500 4 A N 5.751 128.573 122.820 0.004 0.000 2.728 4 A HA 0.025 4.345 4.320 0.000 0.000 0.258 4 A C 0.389 177.976 177.584 0.005 0.000 1.454 4 A CA -0.459 51.581 52.037 0.004 0.000 1.146 4 A CB -0.524 18.479 19.000 0.004 0.000 0.985 4 A HN 0.849 nan 8.150 nan 0.000 0.603 5 K N -1.040 119.363 120.400 0.005 0.000 2.485 5 K HA -0.039 4.281 4.320 0.000 0.000 0.271 5 K C 0.770 177.374 176.600 0.007 0.000 0.967 5 K CA 1.041 57.331 56.287 0.005 0.000 0.915 5 K CB -0.207 32.296 32.500 0.004 0.000 0.930 5 K HN 0.083 nan 8.250 nan 0.000 0.527 6 T N 0.465 115.024 114.554 0.008 0.000 2.614 6 T HA 0.003 4.353 4.350 0.000 0.000 0.263 6 T C 1.128 175.834 174.700 0.011 0.000 1.055 6 T CA 1.441 63.548 62.100 0.011 0.000 1.162 6 T CB -1.060 67.815 68.868 0.012 0.000 0.863 6 T HN 0.968 nan 8.240 nan 0.000 0.414 7 G N 0.267 109.071 108.800 0.007 0.000 2.641 7 G HA2 -0.276 3.684 3.960 0.000 0.000 0.254 7 G HA3 -0.276 3.684 3.960 0.000 0.000 0.254 7 G C 0.924 175.829 174.900 0.009 0.000 1.315 7 G CA -0.172 44.932 45.100 0.006 0.000 0.907 7 G HN 0.378 nan 8.290 nan 0.000 0.572 8 V N 1.005 120.924 119.914 0.009 0.000 2.317 8 V HA -0.283 3.837 4.120 0.000 0.000 0.251 8 V C 3.251 179.357 176.094 0.019 0.000 1.065 8 V CA 4.109 66.416 62.300 0.011 0.000 1.049 8 V CB -0.996 30.832 31.823 0.008 0.000 0.651 8 V HN 1.742 nan 8.190 nan 0.000 0.450 9 V N -0.569 119.357 119.914 0.020 0.000 2.241 9 V HA -0.492 3.629 4.120 0.000 0.000 0.256 9 V C 2.346 178.468 176.094 0.047 0.000 1.060 9 V CA 3.029 65.346 62.300 0.027 0.000 1.065 9 V CB -1.487 30.351 31.823 0.025 0.000 0.685 9 V HN 0.563 nan 8.190 nan 0.000 0.467 10 R N 0.170 120.708 120.500 0.063 0.000 2.112 10 R HA -0.254 4.086 4.340 0.000 0.000 0.242 10 R C 2.735 179.125 176.300 0.150 0.000 1.137 10 R CA 2.421 58.595 56.100 0.124 0.000 0.944 10 R CB -0.509 29.854 30.300 0.105 0.000 0.857 10 R HN 0.650 nan 8.270 nan 0.000 0.435 11 R N 0.488 121.031 120.500 0.071 0.000 2.134 11 R HA -0.213 4.127 4.340 0.000 0.000 0.248 11 R C 2.206 178.553 176.300 0.077 0.000 1.143 11 R CA 2.263 58.396 56.100 0.055 0.000 0.957 11 R CB -0.220 30.093 30.300 0.021 0.000 0.867 11 R HN 0.333 nan 8.270 nan 0.000 0.441 12 R N -0.116 120.418 120.500 0.056 0.000 2.193 12 R HA -0.066 4.274 4.340 0.000 0.000 0.229 12 R C 1.927 178.249 176.300 0.038 0.000 1.110 12 R CA 1.036 57.159 56.100 0.038 0.000 0.988 12 R CB 0.001 30.314 30.300 0.023 0.000 0.871 12 R HN 0.133 nan 8.270 nan 0.000 0.458 13 K N -0.536 119.901 120.400 0.062 0.000 2.305 13 K HA -0.004 4.316 4.320 0.000 0.000 0.199 13 K C 1.287 177.845 176.600 -0.069 0.000 1.047 13 K CA 1.187 57.476 56.287 0.004 0.000 0.976 13 K CB 0.012 32.516 32.500 0.007 0.000 0.765 13 K HN 0.355 nan 8.250 nan 0.000 0.474 14 H N 1.134 120.201 119.070 -0.005 0.000 2.379 14 H HA 0.079 4.635 4.556 0.000 0.000 0.308 14 H C 1.804 177.123 175.328 -0.014 0.000 1.047 14 H CA 1.221 57.265 56.048 -0.006 0.000 1.371 14 H CB 0.126 29.888 29.762 -0.000 0.000 1.449 14 H HN 0.125 nan 8.280 nan 0.000 0.564 15 K N 1.293 121.761 120.400 0.114 0.000 2.362 15 K HA -0.140 4.180 4.320 0.000 0.000 0.202 15 K C 1.104 177.710 176.600 0.011 0.000 1.045 15 K CA 1.401 57.716 56.287 0.047 0.000 0.936 15 K CB -0.077 32.441 32.500 0.029 0.000 0.747 15 K HN 0.116 nan 8.250 nan 0.000 0.467 16 K N 0.191 120.592 120.400 0.002 0.000 2.569 16 K HA 0.031 4.351 4.320 0.000 0.000 0.193 16 K C 0.483 177.053 176.600 -0.050 0.000 1.026 16 K CA 0.181 56.451 56.287 -0.027 0.000 1.093 16 K CB 0.114 32.594 32.500 -0.033 0.000 0.849 16 K HN 0.190 nan 8.250 nan 0.000 0.509 17 I N -1.257 119.286 120.570 -0.045 0.000 3.878 17 I HA -0.112 4.058 4.170 0.000 0.000 0.273 17 I C 1.455 177.538 176.117 -0.056 0.000 1.165 17 I CA 0.057 61.318 61.300 -0.066 0.000 1.360 17 I CB -0.189 37.764 38.000 -0.078 0.000 1.539 17 I HN -0.071 nan 8.210 nan 0.000 0.447 18 L N 1.385 122.593 121.223 -0.025 0.000 2.030 18 L HA -0.354 3.986 4.340 0.000 0.000 0.222 18 L C 2.365 179.190 176.870 -0.074 0.000 1.082 18 L CA 2.182 57.006 54.840 -0.028 0.000 0.785 18 L CB -1.312 40.743 42.059 -0.006 0.000 0.895 18 L HN 0.374 nan 8.230 nan 0.000 0.439 19 K N -0.579 119.779 120.400 -0.069 0.000 2.032 19 K HA -0.182 4.138 4.320 0.000 0.000 0.209 19 K C 1.995 178.514 176.600 -0.134 0.000 1.048 19 K CA 0.935 57.169 56.287 -0.089 0.000 0.927 19 K CB -0.224 32.240 32.500 -0.061 0.000 0.712 19 K HN 0.201 nan 8.250 nan 0.000 0.441 20 L N 0.498 121.647 121.223 -0.124 0.000 2.129 20 L HA -0.151 4.189 4.340 0.000 0.000 0.212 20 L C 1.448 178.150 176.870 -0.279 0.000 1.087 20 L CA 1.303 56.057 54.840 -0.143 0.000 0.757 20 L CB -1.284 40.715 42.059 -0.100 0.000 0.896 20 L HN 0.108 nan 8.230 nan 0.000 0.434 21 A N 0.433 123.047 122.820 -0.343 0.000 3.175 21 A HA 0.299 4.619 4.320 0.000 0.000 0.289 21 A C 0.241 177.398 177.584 -0.711 0.000 1.429 21 A CA -0.338 51.238 52.037 -0.768 0.000 1.155 21 A CB -0.223 18.655 19.000 -0.202 0.000 1.169 21 A HN -0.058 nan 8.150 nan 0.000 0.574 22 K N -0.293 119.724 120.400 -0.638 0.000 2.207 22 K HA 0.633 4.953 4.320 0.000 0.000 0.255 22 K C 0.917 177.360 176.600 -0.260 0.000 0.941 22 K CA 0.205 56.295 56.287 -0.328 0.000 0.825 22 K CB 1.654 34.041 32.500 -0.188 0.000 1.119 22 K HN 1.051 nan 8.250 nan 0.000 0.430 23 G N 1.533 110.288 108.800 -0.076 0.000 2.175 23 G HA2 -0.258 3.702 3.960 0.000 0.000 0.244 23 G HA3 -0.258 3.702 3.960 0.000 0.000 0.244 23 G C -0.155 174.890 174.900 0.240 0.000 0.982 23 G CA -0.116 45.012 45.100 0.048 0.000 0.641 23 G HN 0.566 nan 8.290 nan 0.000 0.527 24 Y N -0.533 119.794 120.300 0.045 0.000 2.309 24 Y HA 0.375 4.925 4.550 0.000 0.000 0.327 24 Y C 0.790 176.769 175.900 0.131 0.000 1.172 24 Y CA -1.289 56.870 58.100 0.098 0.000 1.280 24 Y CB 0.748 39.254 38.460 0.077 0.000 1.234 24 Y HN 0.215 nan 8.280 nan 0.000 0.512 25 W N 3.888 125.275 121.300 0.145 0.000 2.238 25 W HA 0.341 5.001 4.660 -0.000 0.000 0.321 25 W C 0.403 176.962 176.519 0.066 0.000 1.293 25 W CA 0.959 58.352 57.345 0.079 0.000 1.204 25 W CB 0.438 29.923 29.460 0.042 0.000 1.167 25 W HN 0.881 nan 8.180 nan 0.000 0.553 26 G N 3.784 112.801 108.800 0.362 0.000 2.525 26 G HA2 -0.325 3.635 3.960 0.000 0.000 0.248 26 G HA3 -0.325 3.635 3.960 0.000 0.000 0.248 26 G C -0.216 174.783 174.900 0.165 0.000 1.238 26 G CA 0.077 45.359 45.100 0.303 0.000 0.926 26 G HN 0.532 nan 8.290 nan 0.000 0.574 27 L N 1.235 122.544 121.223 0.143 0.000 2.627 27 L HA 0.309 4.649 4.340 0.000 0.000 0.232 27 L C 2.619 179.559 176.870 0.116 0.000 1.150 27 L CA 0.720 55.623 54.840 0.104 0.000 0.917 27 L CB -0.105 42.003 42.059 0.082 0.000 1.104 27 L HN 0.487 nan 8.230 nan 0.000 0.445 28 R N -0.926 119.666 120.500 0.153 0.000 2.313 28 R HA 0.079 4.419 4.340 0.000 0.000 0.199 28 R C 1.141 177.580 176.300 0.232 0.000 0.958 28 R CA 0.899 57.101 56.100 0.170 0.000 1.047 28 R CB 0.006 30.400 30.300 0.156 0.000 0.955 28 R HN 0.428 nan 8.270 nan 0.000 0.481 29 S N -1.165 114.640 115.700 0.175 0.000 2.900 29 S HA 0.242 4.712 4.470 0.000 0.000 0.253 29 S C 0.839 175.470 174.600 0.052 0.000 1.029 29 S CA -0.671 57.600 58.200 0.117 0.000 1.096 29 S CB 0.539 63.810 63.200 0.119 0.000 1.067 29 S HN 0.027 nan 8.310 nan 0.000 0.610 30 K N 0.878 121.314 120.400 0.060 0.000 2.585 30 K HA 0.281 4.601 4.320 0.000 0.000 0.210 30 K C 0.302 176.929 176.600 0.044 0.000 1.504 30 K CA 0.149 56.459 56.287 0.038 0.000 1.029 30 K CB 0.320 32.840 32.500 0.032 0.000 1.332 30 K HN 0.272 nan 8.250 nan 0.000 0.569 31 S N 0.872 116.608 115.700 0.061 0.000 2.430 31 S HA 0.449 4.919 4.470 0.000 0.000 0.289 31 S C 1.494 176.146 174.600 0.086 0.000 1.143 31 S CA -0.265 57.974 58.200 0.066 0.000 1.067 31 S CB -0.448 62.794 63.200 0.069 0.000 0.964 31 S HN 0.215 nan 8.310 nan 0.000 0.485 32 F N 5.926 125.940 119.950 0.107 0.000 2.063 32 F HA -0.185 4.342 4.527 0.000 0.000 0.298 32 F C 2.208 178.108 175.800 0.167 0.000 1.109 32 F CA 2.236 60.357 58.000 0.201 0.000 1.212 32 F CB -1.337 37.883 39.000 0.366 0.000 0.973 32 F HN 0.856 nan 8.300 nan 0.000 0.480 33 R N -0.047 120.541 120.500 0.147 0.000 2.187 33 R HA -0.117 4.223 4.340 0.000 0.000 0.215 33 R C 2.166 178.538 176.300 0.121 0.000 1.106 33 R CA 1.226 57.407 56.100 0.135 0.000 0.869 33 R CB -0.878 29.486 30.300 0.106 0.000 0.789 33 R HN 0.373 nan 8.270 nan 0.000 0.447 34 K N 0.811 121.272 120.400 0.102 0.000 2.030 34 K HA -0.256 4.064 4.320 0.000 0.000 0.222 34 K C 2.211 178.868 176.600 0.094 0.000 1.056 34 K CA 1.981 58.326 56.287 0.097 0.000 0.957 34 K CB -0.901 31.651 32.500 0.087 0.000 0.727 34 K HN 0.356 nan 8.250 nan 0.000 0.452 35 A N 1.550 124.426 122.820 0.094 0.000 1.859 35 A HA -0.292 4.028 4.320 0.000 0.000 0.218 35 A C 2.329 179.928 177.584 0.025 0.000 1.209 35 A CA 2.467 54.564 52.037 0.099 0.000 0.639 35 A CB -0.805 18.243 19.000 0.080 0.000 0.835 35 A HN 0.442 nan 8.150 nan 0.000 0.450 36 R N -0.192 120.294 120.500 -0.024 0.000 2.143 36 R HA -0.268 4.072 4.340 0.000 0.000 0.239 36 R C 2.119 178.211 176.300 -0.347 0.000 1.126 36 R CA 2.388 58.376 56.100 -0.188 0.000 0.927 36 R CB -0.563 29.704 30.300 -0.055 0.000 0.860 36 R HN 0.735 nan 8.270 nan 0.000 0.433 37 E N -0.847 119.398 120.200 0.075 0.000 2.097 37 E HA -0.190 4.160 4.350 0.000 0.000 0.196 37 E C 1.909 178.620 176.600 0.185 0.000 1.000 37 E CA 2.100 58.732 56.400 0.386 0.000 0.804 37 E CB -0.129 29.744 29.700 0.289 0.000 0.740 37 E HN 0.527 nan 8.360 nan 0.000 0.454 38 T N 1.419 115.997 114.554 0.039 0.000 2.788 38 T HA -0.119 4.231 4.350 0.000 0.000 0.268 38 T C 1.875 176.533 174.700 -0.070 0.000 1.044 38 T CA 0.780 62.870 62.100 -0.017 0.000 1.139 38 T CB -0.131 68.732 68.868 -0.008 0.000 0.867 38 T HN 0.122 nan 8.240 nan 0.000 0.454 39 L N -0.250 120.890 121.223 -0.138 0.000 2.362 39 L HA 0.063 4.403 4.340 0.000 0.000 0.219 39 L C 1.987 178.718 176.870 -0.232 0.000 1.134 39 L CA 0.925 55.660 54.840 -0.176 0.000 0.807 39 L CB -0.592 41.324 42.059 -0.240 0.000 0.927 39 L HN 0.260 nan 8.230 nan 0.000 0.447 40 F N -0.157 119.768 119.950 -0.042 0.000 2.259 40 F HA -0.103 4.424 4.527 0.000 0.000 0.298 40 F C 2.579 178.298 175.800 -0.136 0.000 1.088 40 F CA 0.605 58.564 58.000 -0.068 0.000 1.358 40 F CB -0.609 38.350 39.000 -0.067 0.000 1.040 40 F HN 0.024 nan 8.300 nan 0.000 0.505 41 A N 0.896 123.692 122.820 -0.041 0.000 1.842 41 A HA -0.205 4.115 4.320 0.000 0.000 0.217 41 A C 2.481 179.846 177.584 -0.365 0.000 1.206 41 A CA 2.304 54.135 52.037 -0.343 0.000 0.630 41 A CB -1.479 17.305 19.000 -0.359 0.000 0.839 41 A HN 0.310 nan 8.150 nan 0.000 0.447 42 A N -0.839 121.897 122.820 -0.141 0.000 1.917 42 A HA 0.043 4.363 4.320 0.000 0.000 0.219 42 A C 2.567 180.186 177.584 0.059 0.000 1.182 42 A CA 2.376 54.438 52.037 0.043 0.000 0.633 42 A CB -1.743 17.317 19.000 0.100 0.000 0.819 42 A HN 1.176 nan 8.150 nan 0.000 0.448 43 G N -0.038 108.778 108.800 0.027 0.000 2.663 43 G HA2 -0.412 3.549 3.960 0.000 0.000 0.222 43 G HA3 -0.412 3.549 3.960 0.000 0.000 0.222 43 G C 1.503 176.464 174.900 0.102 0.000 1.146 43 G CA 1.502 46.634 45.100 0.054 0.000 0.764 43 G HN 0.599 nan 8.290 nan 0.000 0.608 44 N N -0.860 117.889 118.700 0.083 0.000 2.278 44 N HA 0.026 4.766 4.740 0.000 0.000 0.181 44 N C 2.036 177.628 175.510 0.137 0.000 1.023 44 N CA 0.534 53.668 53.050 0.139 0.000 0.862 44 N CB -0.353 38.178 38.487 0.073 0.000 1.003 44 N HN 0.527 nan 8.380 nan 0.000 0.431 45 Y N 1.919 122.173 120.300 -0.077 0.000 2.139 45 Y HA -0.314 4.236 4.550 0.000 0.000 0.282 45 Y C 2.547 178.295 175.900 -0.254 0.000 1.179 45 Y CA 0.836 58.800 58.100 -0.227 0.000 1.161 45 Y CB -0.035 38.374 38.460 -0.086 0.000 0.970 45 Y HN 0.110 nan 8.280 nan 0.000 0.511 46 A N 0.065 122.969 122.820 0.139 0.000 1.825 46 A HA -0.281 4.039 4.320 0.000 0.000 0.214 46 A C 1.909 179.558 177.584 0.108 0.000 1.206 46 A CA 1.583 53.700 52.037 0.134 0.000 0.609 46 A CB -1.668 17.417 19.000 0.143 0.000 0.851 46 A HN 0.567 nan 8.150 nan 0.000 0.445 47 Y N 1.135 121.437 120.300 0.003 0.000 2.096 47 Y HA -0.320 4.230 4.550 0.000 0.000 0.276 47 Y C 2.609 178.489 175.900 -0.034 0.000 1.209 47 Y CA 1.564 59.660 58.100 -0.007 0.000 1.137 47 Y CB -1.086 37.372 38.460 -0.002 0.000 0.956 47 Y HN 0.365 nan 8.280 nan 0.000 0.506 48 A N 0.291 122.945 122.820 -0.276 0.000 1.842 48 A HA -0.284 4.036 4.320 0.000 0.000 0.217 48 A C 2.071 179.490 177.584 -0.275 0.000 1.206 48 A CA 2.146 53.937 52.037 -0.410 0.000 0.630 48 A CB -1.489 17.273 19.000 -0.397 0.000 0.839 48 A HN 0.704 nan 8.150 nan 0.000 0.447 49 H N -0.442 118.562 119.070 -0.109 0.000 2.518 49 H HA -0.055 4.501 4.556 0.000 0.000 0.292 49 H C 2.185 177.448 175.328 -0.110 0.000 1.068 49 H CA 1.425 57.402 56.048 -0.118 0.000 1.275 49 H CB -0.323 29.379 29.762 -0.101 0.000 1.375 49 H HN 0.521 nan 8.280 nan 0.000 0.563 50 R N 0.835 121.348 120.500 0.021 0.000 2.062 50 R HA -0.025 4.315 4.340 0.000 0.000 0.231 50 R C 1.823 178.115 176.300 -0.012 0.000 1.136 50 R CA 0.971 57.092 56.100 0.034 0.000 0.948 50 R CB 0.119 30.501 30.300 0.137 0.000 0.845 50 R HN 0.153 nan 8.270 nan 0.000 0.430 51 K N 0.204 120.561 120.400 -0.070 0.000 2.505 51 K HA 0.039 4.359 4.320 0.000 0.000 0.192 51 K C 1.423 177.968 176.600 -0.091 0.000 1.025 51 K CA 0.313 56.558 56.287 -0.069 0.000 1.086 51 K CB 0.418 32.857 32.500 -0.102 0.000 0.840 51 K HN 0.169 nan 8.250 nan 0.000 0.514 52 R N -0.118 120.327 120.500 -0.093 0.000 2.225 52 R HA 0.085 4.425 4.340 0.000 0.000 0.194 52 R C 2.127 178.339 176.300 -0.147 0.000 0.949 52 R CA -0.002 56.043 56.100 -0.092 0.000 1.088 52 R CB 0.063 30.337 30.300 -0.043 0.000 1.106 52 R HN 0.039 nan 8.270 nan 0.000 0.566 53 R N 2.237 122.634 120.500 -0.170 0.000 2.133 53 R HA -0.203 4.138 4.340 0.000 0.000 0.247 53 R C 1.424 177.465 176.300 -0.431 0.000 1.151 53 R CA 1.856 57.756 56.100 -0.334 0.000 0.971 53 R CB -0.037 30.092 30.300 -0.286 0.000 0.866 53 R HN 0.079 nan 8.270 nan 0.000 0.447 54 K N 0.246 120.500 120.400 -0.243 0.000 1.987 54 K HA -0.174 4.146 4.320 0.000 0.000 0.216 54 K C 2.191 178.682 176.600 -0.182 0.000 1.051 54 K CA 2.218 58.402 56.287 -0.172 0.000 0.942 54 K CB -0.266 32.197 32.500 -0.062 0.000 0.722 54 K HN 0.280 nan 8.250 nan 0.000 0.444 55 R N 1.069 121.488 120.500 -0.135 0.000 2.285 55 R HA -0.102 4.238 4.340 0.000 0.000 0.213 55 R C 1.503 177.708 176.300 -0.158 0.000 1.068 55 R CA 1.185 57.220 56.100 -0.107 0.000 1.004 55 R CB -0.247 30.011 30.300 -0.070 0.000 0.873 55 R HN 0.284 nan 8.270 nan 0.000 0.467 56 D N 0.208 120.457 120.400 -0.251 0.000 2.144 56 D HA -0.128 4.512 4.640 0.000 0.000 0.199 56 D C 1.255 177.453 176.300 -0.170 0.000 0.984 56 D CA 1.261 55.102 54.000 -0.265 0.000 0.834 56 D CB -0.020 40.520 40.800 -0.433 0.000 0.955 56 D HN 0.258 nan 8.370 nan 0.000 0.465 57 F N -0.224 119.452 119.950 -0.457 0.000 2.446 57 F HA 0.184 4.711 4.527 0.000 0.000 0.292 57 F C 2.235 177.469 175.800 -0.943 0.000 1.096 57 F CA -0.313 57.142 58.000 -0.909 0.000 1.438 57 F CB 0.142 38.418 39.000 -1.207 0.000 1.107 57 F HN -0.268 nan 8.300 nan 0.000 0.546 58 R N 0.697 121.022 120.500 -0.291 0.000 2.204 58 R HA -0.209 4.131 4.340 0.000 0.000 0.253 58 R C 1.898 178.213 176.300 0.024 0.000 1.172 58 R CA 1.475 57.570 56.100 -0.008 0.000 0.994 58 R CB -0.268 30.054 30.300 0.036 0.000 0.874 58 R HN 0.390 nan 8.270 nan 0.000 0.462 59 R N -0.112 120.336 120.500 -0.086 0.000 2.051 59 R HA 0.113 4.453 4.340 0.000 0.000 0.218 59 R C 2.332 178.591 176.300 -0.067 0.000 1.188 59 R CA 0.318 56.381 56.100 -0.061 0.000 0.992 59 R CB -0.538 29.719 30.300 -0.071 0.000 0.883 59 R HN 0.034 nan 8.270 nan 0.000 0.444 60 L N 0.310 121.455 121.223 -0.131 0.000 2.151 60 L HA -0.300 4.040 4.340 0.000 0.000 0.219 60 L C 2.299 179.171 176.870 0.003 0.000 1.083 60 L CA 1.403 56.175 54.840 -0.114 0.000 0.782 60 L CB -0.484 41.452 42.059 -0.205 0.000 0.891 60 L HN 0.403 nan 8.230 nan 0.000 0.439 61 W N -0.140 121.154 121.300 -0.010 0.000 2.381 61 W HA -0.089 4.571 4.660 0.000 0.000 0.301 61 W C 2.433 178.944 176.519 -0.013 0.000 1.205 61 W CA 0.628 57.967 57.345 -0.011 0.000 1.285 61 W CB -0.869 28.609 29.460 0.030 0.000 1.133 61 W HN 0.165 nan 8.180 nan 0.000 0.521 62 I N 0.092 120.755 120.570 0.154 0.000 2.361 62 I HA -0.274 3.896 4.170 0.000 0.000 0.251 62 I C 2.087 178.100 176.117 -0.173 0.000 1.133 62 I CA 0.980 62.205 61.300 -0.124 0.000 1.413 62 I CB -0.929 36.875 38.000 -0.326 0.000 1.073 62 I HN -0.269 nan 8.210 nan 0.000 0.424 63 V N 0.842 120.712 119.914 -0.074 0.000 2.343 63 V HA -0.252 3.868 4.120 0.000 0.000 0.247 63 V C 2.510 178.595 176.094 -0.015 0.000 1.051 63 V CA 1.815 64.080 62.300 -0.057 0.000 1.036 63 V CB -0.885 30.916 31.823 -0.036 0.000 0.654 63 V HN 0.374 nan 8.190 nan 0.000 0.451 64 R N -0.343 120.171 120.500 0.023 0.000 2.051 64 R HA 0.013 4.353 4.340 0.000 0.000 0.225 64 R C 2.237 178.563 176.300 0.043 0.000 1.155 64 R CA 1.257 57.370 56.100 0.022 0.000 0.945 64 R CB -0.647 29.670 30.300 0.027 0.000 0.840 64 R HN 0.276 nan 8.270 nan 0.000 0.432 65 I N 1.741 122.379 120.570 0.113 0.000 2.182 65 I HA -0.412 3.758 4.170 0.000 0.000 0.248 65 I C 2.036 178.273 176.117 0.200 0.000 1.073 65 I CA 1.696 63.132 61.300 0.227 0.000 1.335 65 I CB -0.806 37.459 38.000 0.442 0.000 1.031 65 I HN 0.350 nan 8.210 nan 0.000 0.420 66 N N -0.188 118.639 118.700 0.212 0.000 2.148 66 N HA -0.091 4.649 4.740 0.000 0.000 0.186 66 N C 1.929 177.473 175.510 0.057 0.000 1.031 66 N CA 0.902 54.059 53.050 0.179 0.000 0.848 66 N CB -0.105 38.480 38.487 0.164 0.000 1.005 66 N HN 0.313 nan 8.380 nan 0.000 0.427 67 A N 0.400 123.245 122.820 0.042 0.000 2.139 67 A HA -0.086 4.234 4.320 0.000 0.000 0.221 67 A C 2.039 179.653 177.584 0.050 0.000 1.159 67 A CA 1.803 53.860 52.037 0.032 0.000 0.662 67 A CB -0.626 18.382 19.000 0.013 0.000 0.796 67 A HN 0.555 nan 8.150 nan 0.000 0.463 68 A N -0.893 121.965 122.820 0.064 0.000 1.901 68 A HA 0.018 4.338 4.320 0.000 0.000 0.210 68 A C 2.292 179.982 177.584 0.177 0.000 1.208 68 A CA 1.195 53.322 52.037 0.150 0.000 0.644 68 A CB -1.130 17.967 19.000 0.161 0.000 0.863 68 A HN 1.130 nan 8.150 nan 0.000 0.454 69 C N -0.917 118.337 119.300 -0.078 0.000 2.468 69 C HA 0.237 4.697 4.460 0.000 0.000 0.277 69 C C 2.499 177.463 174.990 -0.044 0.000 1.400 69 C CA 0.738 59.557 59.018 -0.332 0.000 1.770 69 C CB -1.402 25.638 27.740 -1.167 0.000 1.905 69 C HN 0.609 nan 8.230 nan 0.000 0.519 70 R N 1.307 121.811 120.500 0.007 0.000 2.092 70 R HA -0.132 4.208 4.340 0.000 0.000 0.231 70 R C 2.409 178.757 176.300 0.080 0.000 1.119 70 R CA 1.531 57.662 56.100 0.052 0.000 0.970 70 R CB -0.531 29.799 30.300 0.049 0.000 0.864 70 R HN 0.720 nan 8.270 nan 0.000 0.440 71 Q N -0.247 119.623 119.800 0.117 0.000 2.557 71 Q HA -0.131 4.209 4.340 0.000 0.000 0.217 71 Q C -0.332 175.690 176.000 0.036 0.000 0.978 71 Q CA 0.943 56.799 55.803 0.090 0.000 0.950 71 Q CB 0.178 28.987 28.738 0.118 0.000 0.991 71 Q HN 0.495 nan 8.270 nan 0.000 0.533 72 H N -1.793 117.281 119.070 0.005 0.000 2.492 72 H HA 0.297 4.853 4.556 0.000 0.000 0.264 72 H C 0.624 175.961 175.328 0.015 0.000 1.150 72 H CA 0.419 56.473 56.048 0.009 0.000 0.962 72 H CB 1.044 30.805 29.762 -0.003 0.000 1.766 72 H HN 0.367 nan 8.280 nan 0.000 0.589 73 G N 0.328 109.173 108.800 0.075 0.000 2.184 73 G HA2 -0.302 3.658 3.960 0.000 0.000 0.264 73 G HA3 -0.302 3.658 3.960 0.000 0.000 0.264 73 G C 0.098 175.041 174.900 0.072 0.000 0.975 73 G CA 0.825 45.960 45.100 0.059 0.000 0.642 73 G HN 0.415 nan 8.290 nan 0.000 0.536 74 L N -1.958 119.319 121.223 0.090 0.000 2.170 74 L HA 1.014 5.354 4.340 0.000 0.000 0.247 74 L C -0.459 176.462 176.870 0.085 0.000 1.078 74 L CA -1.480 53.416 54.840 0.093 0.000 0.936 74 L CB 0.501 42.637 42.059 0.128 0.000 1.528 74 L HN 0.359 nan 8.230 nan 0.000 0.455 75 N N -2.211 116.553 118.700 0.107 0.000 2.380 75 N HA 0.309 5.049 4.740 0.000 0.000 0.290 75 N C 0.452 176.069 175.510 0.179 0.000 1.236 75 N CA -0.768 52.356 53.050 0.123 0.000 0.780 75 N CB 0.317 38.873 38.487 0.116 0.000 1.438 75 N HN 0.730 nan 8.380 nan 0.000 0.491 76 Y N 1.336 121.681 120.300 0.075 0.000 1.993 76 Y HA -0.301 4.249 4.550 0.000 0.000 0.267 76 Y C 2.193 178.199 175.900 0.177 0.000 1.155 76 Y CA 2.883 61.058 58.100 0.125 0.000 1.105 76 Y CB -0.773 37.743 38.460 0.093 0.000 0.960 76 Y HN 0.615 nan 8.280 nan 0.000 0.486 77 S N -0.590 115.252 115.700 0.236 0.000 2.393 77 S HA -0.333 4.137 4.470 0.000 0.000 0.234 77 S C 1.857 176.489 174.600 0.054 0.000 1.064 77 S CA 2.276 60.547 58.200 0.118 0.000 1.088 77 S CB -0.939 62.337 63.200 0.126 0.000 0.939 77 S HN 0.693 nan 8.310 nan 0.000 0.448 78 T N 0.935 115.546 114.554 0.094 0.000 2.770 78 T HA 0.009 4.359 4.350 0.000 0.000 0.263 78 T C 1.418 176.188 174.700 0.117 0.000 1.039 78 T CA 0.980 63.151 62.100 0.118 0.000 1.142 78 T CB -0.473 68.467 68.868 0.120 0.000 0.868 78 T HN 0.436 nan 8.240 nan 0.000 0.435 79 F N 1.263 121.174 119.950 -0.065 0.000 2.583 79 F HA 0.093 4.620 4.527 0.000 0.000 0.297 79 F C 1.265 176.945 175.800 -0.200 0.000 1.131 79 F CA 0.486 58.412 58.000 -0.124 0.000 1.467 79 F CB -0.180 38.750 39.000 -0.116 0.000 1.097 79 F HN 0.046 nan 8.300 nan 0.000 0.586 80 I N -1.005 119.489 120.570 -0.127 0.000 4.057 80 I HA -0.003 4.167 4.170 0.000 0.000 0.334 80 I C 1.667 177.741 176.117 -0.072 0.000 1.308 80 I CA 0.420 61.595 61.300 -0.208 0.000 1.125 80 I CB -1.185 36.600 38.000 -0.358 0.000 1.034 80 I HN 0.179 nan 8.210 nan 0.000 0.401 81 H N 1.386 120.372 119.070 -0.140 0.000 2.284 81 H HA 0.137 4.693 4.556 0.000 0.000 0.314 81 H C 2.137 177.386 175.328 -0.133 0.000 1.058 81 H CA 1.750 57.739 56.048 -0.099 0.000 1.394 81 H CB -0.483 29.243 29.762 -0.060 0.000 1.431 81 H HN 0.148 nan 8.280 nan 0.000 0.537 82 G N 1.518 110.169 108.800 -0.248 0.000 2.802 82 G HA2 -0.346 3.614 3.960 0.000 0.000 0.222 82 G HA3 -0.346 3.614 3.960 0.000 0.000 0.222 82 G C 1.554 176.258 174.900 -0.326 0.000 1.248 82 G CA 1.870 46.765 45.100 -0.342 0.000 0.787 82 G HN 0.376 nan 8.290 nan 0.000 0.643 83 L N 0.508 121.519 121.223 -0.354 0.000 2.021 83 L HA -0.105 4.235 4.340 0.000 0.000 0.215 83 L C 2.709 179.459 176.870 -0.200 0.000 1.074 83 L CA 2.213 56.875 54.840 -0.297 0.000 0.760 83 L CB -0.872 40.981 42.059 -0.343 0.000 0.889 83 L HN 0.139 nan 8.230 nan 0.000 0.433 84 K N 0.098 120.396 120.400 -0.170 0.000 2.002 84 K HA -0.167 4.153 4.320 0.000 0.000 0.209 84 K C 2.177 178.706 176.600 -0.119 0.000 1.048 84 K CA 1.406 57.630 56.287 -0.104 0.000 0.930 84 K CB -0.333 32.141 32.500 -0.043 0.000 0.714 84 K HN 0.186 nan 8.250 nan 0.000 0.438 85 K N -0.251 120.032 120.400 -0.195 0.000 2.103 85 K HA -0.065 4.255 4.320 0.000 0.000 0.207 85 K C 0.133 176.639 176.600 -0.156 0.000 1.048 85 K CA 1.369 57.533 56.287 -0.206 0.000 0.930 85 K CB -0.157 32.103 32.500 -0.400 0.000 0.716 85 K HN 0.147 nan 8.250 nan 0.000 0.444 86 A N 0.906 123.624 122.820 -0.170 0.000 3.091 86 A HA 0.311 4.631 4.320 0.000 0.000 0.264 86 A C 0.738 178.259 177.584 -0.105 0.000 1.673 86 A CA 0.229 52.186 52.037 -0.133 0.000 1.362 86 A CB -0.803 18.106 19.000 -0.151 0.000 1.137 86 A HN 0.467 nan 8.150 nan 0.000 0.617 87 G N 1.283 110.033 108.800 -0.082 0.000 2.481 87 G HA2 -0.274 3.686 3.960 0.000 0.000 0.328 87 G HA3 -0.274 3.686 3.960 0.000 0.000 0.328 87 G C 0.427 175.292 174.900 -0.059 0.000 0.890 87 G CA 1.280 46.343 45.100 -0.061 0.000 0.833 87 G HN 1.551 nan 8.290 nan 0.000 0.509 88 I N -3.806 116.720 120.570 -0.073 0.000 2.442 88 I HA 0.518 4.688 4.170 0.000 0.000 0.279 88 I C 0.445 176.529 176.117 -0.055 0.000 1.081 88 I CA -0.824 60.437 61.300 -0.066 0.000 1.197 88 I CB 1.305 39.255 38.000 -0.084 0.000 1.394 88 I HN -0.000 nan 8.210 nan 0.000 0.488 89 E N 3.707 123.886 120.200 -0.035 0.000 2.322 89 E HA 0.067 4.417 4.350 0.000 0.000 0.195 89 E C 0.621 177.213 176.600 -0.014 0.000 1.198 89 E CA -0.131 56.258 56.400 -0.018 0.000 1.132 89 E CB 0.365 30.061 29.700 -0.008 0.000 1.213 89 E HN 0.799 nan 8.360 nan 0.000 0.450 90 V N 0.201 120.099 119.914 -0.027 0.000 2.442 90 V HA -0.209 3.911 4.120 0.000 0.000 0.195 90 V C 1.944 178.028 176.094 -0.017 0.000 1.094 90 V CA 1.048 63.334 62.300 -0.024 0.000 1.202 90 V CB -0.536 31.266 31.823 -0.036 0.000 0.756 90 V HN 0.450 nan 8.190 nan 0.000 0.479 91 D N 0.445 120.833 120.400 -0.019 0.000 6.235 91 D HA -0.346 4.294 4.640 0.000 0.000 0.293 91 D C 1.116 177.408 176.300 -0.014 0.000 1.817 91 D CA 2.492 56.491 54.000 -0.001 0.000 0.850 91 D CB -0.200 40.619 40.800 0.032 0.000 0.721 91 D HN 0.521 nan 8.370 nan 0.000 0.899 92 R N -0.872 119.632 120.500 0.006 0.000 1.654 92 R HA -0.205 4.135 4.340 0.000 0.000 0.396 92 R C 0.788 177.080 176.300 -0.013 0.000 1.258 92 R CA 0.746 56.852 56.100 0.010 0.000 1.036 92 R CB -0.331 29.956 30.300 -0.021 0.000 3.126 92 R HN 0.104 nan 8.270 nan 0.000 0.490 93 K N 2.581 123.037 120.400 0.093 0.000 2.184 93 K HA -0.321 3.999 4.320 0.000 0.000 0.210 93 K C 1.451 177.912 176.600 -0.231 0.000 1.048 93 K CA 2.480 58.858 56.287 0.151 0.000 0.931 93 K CB -0.379 32.357 32.500 0.393 0.000 0.718 93 K HN 0.647 nan 8.250 nan 0.000 0.465 94 N N 0.573 118.996 118.700 -0.462 0.000 2.000 94 N HA -0.158 4.582 4.740 0.000 0.000 0.197 94 N C 0.819 175.783 175.510 -0.910 0.000 1.076 94 N CA 1.642 53.914 53.050 -1.298 0.000 0.869 94 N CB -0.387 37.780 38.487 -0.534 0.000 1.068 94 N HN 0.154 nan 8.380 nan 0.000 0.426 95 L N 0.261 121.224 121.223 -0.433 0.000 3.084 95 L HA 0.019 4.359 4.340 0.000 0.000 0.266 95 L C 0.783 177.531 176.870 -0.203 0.000 1.149 95 L CA 0.139 54.816 54.840 -0.272 0.000 0.931 95 L CB -0.796 41.178 42.059 -0.142 0.000 1.211 95 L HN 0.352 nan 8.230 nan 0.000 0.428 96 A N -0.432 122.222 122.820 -0.277 0.000 2.462 96 A HA 0.009 4.329 4.320 0.000 0.000 0.261 96 A C 1.438 178.901 177.584 -0.203 0.000 1.323 96 A CA -0.075 51.896 52.037 -0.111 0.000 0.913 96 A CB -0.319 18.675 19.000 -0.010 0.000 1.028 96 A HN 0.512 nan 8.150 nan 0.000 0.511 97 D N -0.214 120.029 120.400 -0.262 0.000 2.324 97 D HA -0.028 4.612 4.640 0.000 0.000 0.235 97 D C 0.982 177.167 176.300 -0.192 0.000 1.095 97 D CA 0.059 53.919 54.000 -0.234 0.000 0.871 97 D CB -0.072 40.598 40.800 -0.217 0.000 0.906 97 D HN 0.500 nan 8.370 nan 0.000 0.522 98 L N -0.118 121.006 121.223 -0.165 0.000 2.509 98 L HA 0.184 4.524 4.340 0.000 0.000 0.222 98 L C 2.500 179.159 176.870 -0.351 0.000 1.123 98 L CA 0.510 55.285 54.840 -0.108 0.000 0.856 98 L CB -0.118 41.983 42.059 0.070 0.000 0.985 98 L HN 0.053 nan 8.230 nan 0.000 0.456 99 A N 0.239 122.565 122.820 -0.823 0.000 1.930 99 A HA -0.055 4.265 4.320 0.000 0.000 0.215 99 A C 2.260 179.406 177.584 -0.731 0.000 1.176 99 A CA 1.010 51.950 52.037 -1.829 0.000 0.632 99 A CB -0.418 17.613 19.000 -1.616 0.000 0.819 99 A HN 0.125 nan 8.150 nan 0.000 0.445 100 V N 0.451 120.108 119.914 -0.428 0.000 2.216 100 V HA -0.194 3.926 4.120 0.000 0.000 0.242 100 V C 1.932 177.921 176.094 -0.175 0.000 1.042 100 V CA 1.881 64.042 62.300 -0.232 0.000 0.991 100 V CB -0.920 30.803 31.823 -0.165 0.000 0.633 100 V HN 0.502 nan 8.190 nan 0.000 0.449 101 R N 0.080 120.495 120.500 -0.142 0.000 2.900 101 R HA 0.114 4.454 4.340 0.000 0.000 0.198 101 R C 0.474 176.739 176.300 -0.059 0.000 1.053 101 R CA -0.415 55.635 56.100 -0.082 0.000 1.132 101 R CB -0.296 29.968 30.300 -0.061 0.000 1.041 101 R HN 0.430 nan 8.270 nan 0.000 0.499 102 E N 1.936 122.127 120.200 -0.016 0.000 1.201 102 E HA -0.182 4.168 4.350 0.000 0.000 0.175 102 E C -1.684 174.959 176.600 0.071 0.000 0.872 102 E CA 0.263 56.679 56.400 0.026 0.000 0.434 102 E CB -0.894 28.830 29.700 0.039 0.000 1.045 102 E HN 0.459 nan 8.360 nan 0.000 0.245 103 P HA -0.221 nan 4.420 nan 0.000 0.218 103 P C 1.211 178.609 177.300 0.162 0.000 1.148 103 P CA 1.409 64.576 63.100 0.111 0.000 0.822 103 P CB 0.287 32.028 31.700 0.068 0.000 0.784 104 Q N -0.549 119.316 119.800 0.108 0.000 2.163 104 Q HA -0.017 4.323 4.340 0.000 0.000 0.198 104 Q C 2.385 178.435 176.000 0.085 0.000 0.954 104 Q CA 0.856 56.712 55.803 0.089 0.000 0.851 104 Q CB -0.464 28.309 28.738 0.058 0.000 0.928 104 Q HN 0.107 nan 8.270 nan 0.000 0.459 105 V N 0.703 120.671 119.914 0.091 0.000 2.515 105 V HA -0.221 3.899 4.120 0.000 0.000 0.250 105 V C 1.828 177.995 176.094 0.122 0.000 1.058 105 V CA 1.474 63.822 62.300 0.081 0.000 1.064 105 V CB -0.529 31.337 31.823 0.072 0.000 0.675 105 V HN 0.258 nan 8.190 nan 0.000 0.461 106 F N 1.624 121.571 119.950 -0.006 0.000 2.022 106 F HA -0.051 4.476 4.527 0.000 0.000 0.293 106 F C 2.419 178.207 175.800 -0.019 0.000 1.142 106 F CA 1.372 59.368 58.000 -0.006 0.000 1.177 106 F CB -1.016 37.966 39.000 -0.029 0.000 0.982 106 F HN 0.076 nan 8.300 nan 0.000 0.473 107 A N 0.048 122.889 122.820 0.036 0.000 2.009 107 A HA -0.292 4.028 4.320 0.000 0.000 0.222 107 A C 2.257 179.799 177.584 -0.070 0.000 1.175 107 A CA 2.097 54.094 52.037 -0.068 0.000 0.651 107 A CB -0.999 18.056 19.000 0.091 0.000 0.815 107 A HN 0.565 nan 8.150 nan 0.000 0.459 108 E N -0.124 120.058 120.200 -0.031 0.000 2.001 108 E HA -0.166 4.185 4.350 0.000 0.000 0.195 108 E C 2.033 178.583 176.600 -0.082 0.000 1.002 108 E CA 1.487 57.867 56.400 -0.034 0.000 0.819 108 E CB -0.442 29.253 29.700 -0.010 0.000 0.769 108 E HN 0.655 nan 8.360 nan 0.000 0.454 109 L N 0.680 121.837 121.223 -0.110 0.000 2.187 109 L HA -0.197 4.143 4.340 0.000 0.000 0.213 109 L C 2.590 179.333 176.870 -0.211 0.000 1.100 109 L CA 0.372 55.113 54.840 -0.164 0.000 0.765 109 L CB -0.407 41.555 42.059 -0.163 0.000 0.904 109 L HN 0.029 nan 8.230 nan 0.000 0.437 110 V N -0.105 119.685 119.914 -0.206 0.000 2.231 110 V HA -0.302 3.818 4.120 0.000 0.000 0.248 110 V C 2.565 178.622 176.094 -0.061 0.000 1.054 110 V CA 2.021 64.255 62.300 -0.109 0.000 1.015 110 V CB -0.399 31.252 31.823 -0.287 0.000 0.638 110 V HN 0.490 nan 8.190 nan 0.000 0.444 111 E N -0.173 119.991 120.200 -0.059 0.000 2.047 111 E HA -0.141 4.209 4.350 0.000 0.000 0.191 111 E C 2.285 178.843 176.600 -0.070 0.000 0.987 111 E CA 0.667 57.046 56.400 -0.034 0.000 0.799 111 E CB -0.466 29.226 29.700 -0.014 0.000 0.752 111 E HN 0.432 nan 8.360 nan 0.000 0.449 112 R N 0.778 121.221 120.500 -0.095 0.000 2.293 112 R HA 0.020 4.360 4.340 0.000 0.000 0.219 112 R C 1.934 178.134 176.300 -0.166 0.000 1.091 112 R CA 0.778 56.810 56.100 -0.113 0.000 1.004 112 R CB -0.580 29.654 30.300 -0.110 0.000 0.865 112 R HN 0.152 nan 8.270 nan 0.000 0.469 113 A N 2.242 124.937 122.820 -0.210 0.000 1.832 113 A HA -0.139 4.181 4.320 0.000 0.000 0.214 113 A C 1.835 179.296 177.584 -0.206 0.000 1.204 113 A CA 1.264 53.111 52.037 -0.316 0.000 0.606 113 A CB -0.275 18.444 19.000 -0.470 0.000 0.849 113 A HN 0.225 nan 8.150 nan 0.000 0.445 114 K N 0.655 120.987 120.400 -0.114 0.000 2.589 114 K HA 0.232 4.552 4.320 0.000 0.000 0.192 114 K C 1.480 178.036 176.600 -0.075 0.000 1.029 114 K CA 0.996 57.241 56.287 -0.069 0.000 1.031 114 K CB -0.454 32.037 32.500 -0.015 0.000 0.821 114 K HN 0.293 nan 8.250 nan 0.000 0.502 115 A N 1.893 124.655 122.820 -0.098 0.000 1.877 115 A HA -0.047 4.273 4.320 0.000 0.000 0.216 115 A C 2.512 180.041 177.584 -0.092 0.000 1.186 115 A CA 1.858 53.845 52.037 -0.084 0.000 0.620 115 A CB -0.713 18.231 19.000 -0.093 0.000 0.822 115 A HN 0.494 nan 8.150 nan 0.000 0.443 116 A N -1.435 121.308 122.820 -0.128 0.000 1.902 116 A HA -0.081 4.239 4.320 0.000 0.000 0.217 116 A C 1.381 178.891 177.584 -0.124 0.000 1.181 116 A CA 1.236 53.187 52.037 -0.144 0.000 0.623 116 A CB -0.294 18.577 19.000 -0.215 0.000 0.818 116 A HN 0.404 nan 8.150 nan 0.000 0.443 117 Q N 0.594 120.326 119.800 -0.115 0.000 3.181 117 Q HA 0.450 4.790 4.340 0.000 0.000 0.293 117 Q C 0.095 176.076 176.000 -0.031 0.000 1.406 117 Q CA 0.462 56.231 55.803 -0.056 0.000 1.026 117 Q CB -0.361 28.364 28.738 -0.022 0.000 1.630 117 Q HN 0.553 nan 8.270 nan 0.000 0.553 118 G N 0.000 108.780 108.800 -0.034 0.000 5.446 118 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 118 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 118 G CA 0.000 45.087 45.100 -0.022 0.000 0.502 118 G HN 0.000 nan 8.290 nan 0.000 0.925