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 3kh2_1_B DATA FIRST_RESID 2 DATA SEQUENCE RHISPEELIA LHDANISRYG GLPGXSDPGR AEAIIGRVQA RVAYEEITDL DATA SEQUENCE FEVSATYLVA TARGHISNDA NKRTALNSAL LFLRRNGVQV FDSPELADLT DATA SEQUENCE VGAATGEISV SSVADTLRRL YGS 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 R HA 0.000 nan 4.340 nan 0.000 0.208 2 R C 0.000 176.197 176.300 -0.172 0.000 0.893 2 R CA 0.000 56.005 56.100 -0.158 0.000 0.921 2 R CB 0.000 30.195 30.300 -0.175 0.000 0.687 3 H N 1.934 121.104 119.070 0.166 0.000 2.754 3 H HA 0.559 5.117 4.556 0.004 0.000 0.352 3 H C -0.214 175.225 175.328 0.184 0.000 1.213 3 H CA -0.749 55.474 56.048 0.292 0.000 1.244 3 H CB 1.848 31.782 29.762 0.288 0.000 1.843 3 H HN 0.347 nan 8.280 nan 0.000 0.587 4 I N 1.669 122.476 120.570 0.396 0.000 2.354 4 I HA 0.077 4.249 4.170 0.004 0.000 0.292 4 I C 0.684 176.938 176.117 0.227 0.000 0.989 4 I CA -0.511 60.924 61.300 0.224 0.000 1.188 4 I CB 1.365 39.450 38.000 0.142 0.000 1.342 4 I HN 0.453 nan 8.210 nan 0.000 0.457 5 S N 6.106 121.890 115.700 0.140 0.000 2.593 5 S HA 0.297 4.769 4.470 0.004 0.000 0.269 5 S C -1.880 172.771 174.600 0.085 0.000 1.334 5 S CA -1.021 57.239 58.200 0.100 0.000 1.015 5 S CB 1.039 64.280 63.200 0.068 0.000 0.912 5 S HN 0.371 nan 8.310 nan 0.000 0.541 6 P HA -0.136 nan 4.420 nan 0.000 0.216 6 P C 0.944 178.266 177.300 0.036 0.000 1.153 6 P CA 1.519 64.643 63.100 0.039 0.000 0.858 6 P CB -0.091 31.619 31.700 0.017 0.000 0.789 7 E N -0.446 119.774 120.200 0.033 0.000 2.204 7 E HA -0.156 4.196 4.350 0.004 0.000 0.194 7 E C 1.898 178.520 176.600 0.036 0.000 0.989 7 E CA 0.952 57.369 56.400 0.028 0.000 0.824 7 E CB -0.581 29.133 29.700 0.023 0.000 0.756 7 E HN 0.438 nan 8.360 nan 0.000 0.477 8 E N 0.212 120.440 120.200 0.047 0.000 2.072 8 E HA -0.118 4.235 4.350 0.004 0.000 0.190 8 E C 1.852 178.488 176.600 0.060 0.000 0.982 8 E CA 0.378 56.808 56.400 0.050 0.000 0.803 8 E CB -0.046 29.685 29.700 0.052 0.000 0.755 8 E HN 0.088 nan 8.360 nan 0.000 0.453 9 L N 1.285 122.551 121.223 0.072 0.000 2.042 9 L HA -0.187 4.156 4.340 0.004 0.000 0.210 9 L C 1.965 178.884 176.870 0.082 0.000 1.076 9 L CA 1.550 56.441 54.840 0.085 0.000 0.749 9 L CB -0.291 41.823 42.059 0.091 0.000 0.893 9 L HN 0.144 nan 8.230 nan 0.000 0.432 10 I N -0.937 119.664 120.570 0.053 0.000 2.163 10 I HA -0.293 3.880 4.170 0.004 0.000 0.240 10 I C 2.566 178.731 176.117 0.081 0.000 1.081 10 I CA 1.194 62.522 61.300 0.046 0.000 1.353 10 I CB -0.630 37.376 38.000 0.011 0.000 1.054 10 I HN 0.311 nan 8.210 nan 0.000 0.407 11 A N 0.617 123.473 122.820 0.061 0.000 1.948 11 A HA -0.253 4.069 4.320 0.004 0.000 0.220 11 A C 2.249 179.875 177.584 0.069 0.000 1.177 11 A CA 1.801 53.872 52.037 0.056 0.000 0.636 11 A CB -0.831 18.192 19.000 0.040 0.000 0.815 11 A HN 0.413 nan 8.150 nan 0.000 0.449 12 L N -1.050 120.220 121.223 0.079 0.000 2.056 12 L HA -0.108 4.234 4.340 0.004 0.000 0.207 12 L C 2.277 179.205 176.870 0.096 0.000 1.078 12 L CA 2.793 57.679 54.840 0.076 0.000 0.749 12 L CB -0.959 41.143 42.059 0.071 0.000 0.901 12 L HN 0.615 nan 8.230 nan 0.000 0.433 13 H N -0.720 118.367 119.070 0.027 0.000 2.321 13 H HA -0.163 4.394 4.556 0.003 0.000 0.300 13 H C 1.793 177.137 175.328 0.027 0.000 1.087 13 H CA 2.221 58.284 56.048 0.025 0.000 1.319 13 H CB 0.056 29.825 29.762 0.012 0.000 1.379 13 H HN 0.380 nan 8.280 nan 0.000 0.501 14 D N 0.038 120.544 120.400 0.176 0.000 2.117 14 D HA -0.124 4.518 4.640 0.004 0.000 0.197 14 D C 2.215 178.538 176.300 0.039 0.000 0.987 14 D CA 1.275 55.336 54.000 0.101 0.000 0.829 14 D CB -0.625 40.226 40.800 0.086 0.000 0.961 14 D HN 0.556 nan 8.370 nan 0.000 0.460 15 A N 0.935 123.778 122.820 0.039 0.000 1.933 15 A HA -0.203 4.119 4.320 0.004 0.000 0.218 15 A C 2.029 179.629 177.584 0.027 0.000 1.175 15 A CA 1.465 53.517 52.037 0.025 0.000 0.628 15 A CB -0.557 18.462 19.000 0.031 0.000 0.814 15 A HN 0.194 nan 8.150 nan 0.000 0.444 16 N N 0.180 118.899 118.700 0.032 0.000 2.171 16 N HA -0.071 4.671 4.740 0.004 0.000 0.184 16 N C 1.727 177.276 175.510 0.065 0.000 1.021 16 N CA 1.358 54.462 53.050 0.089 0.000 0.854 16 N CB -0.184 38.312 38.487 0.014 0.000 0.994 16 N HN 0.526 nan 8.380 nan 0.000 0.426 17 I N 0.665 121.209 120.570 -0.042 0.000 2.226 17 I HA -0.215 3.957 4.170 0.004 0.000 0.245 17 I C 2.254 178.368 176.117 -0.005 0.000 1.100 17 I CA 0.653 61.932 61.300 -0.035 0.000 1.374 17 I CB -0.243 37.725 38.000 -0.053 0.000 1.057 17 I HN 0.082 nan 8.210 nan 0.000 0.413 18 S N 0.317 116.009 115.700 -0.012 0.000 2.359 18 S HA -0.256 4.216 4.470 0.004 0.000 0.224 18 S C 2.077 176.635 174.600 -0.071 0.000 1.035 18 S CA 1.669 59.852 58.200 -0.029 0.000 1.018 18 S CB -0.339 62.845 63.200 -0.027 0.000 0.876 18 S HN 0.392 nan 8.310 nan 0.000 0.448 19 R N -0.666 119.765 120.500 -0.115 0.000 2.075 19 R HA -0.004 4.338 4.340 0.004 0.000 0.226 19 R C 1.483 177.527 176.300 -0.426 0.000 1.114 19 R CA 1.298 57.207 56.100 -0.317 0.000 0.972 19 R CB -0.117 29.898 30.300 -0.475 0.000 0.869 19 R HN 0.432 nan 8.270 nan 0.000 0.437 20 Y N -1.330 118.953 120.300 -0.027 0.000 2.498 20 Y HA 0.430 4.981 4.550 0.003 0.000 0.259 20 Y C 0.731 176.617 175.900 -0.024 0.000 1.086 20 Y CA 0.512 58.597 58.100 -0.024 0.000 1.287 20 Y CB 1.509 39.952 38.460 -0.029 0.000 1.146 20 Y HN 0.316 nan 8.280 nan 0.000 0.523 21 G N -1.097 107.761 108.800 0.097 0.000 2.340 21 G HA2 0.450 4.412 3.960 0.004 0.000 0.527 21 G HA3 0.450 4.412 3.960 0.004 0.000 0.527 21 G C -0.471 174.447 174.900 0.029 0.000 1.381 21 G CA -0.240 44.890 45.100 0.049 0.000 1.001 21 G HN 0.816 nan 8.290 nan 0.000 0.626 22 G N -1.622 107.190 108.800 0.020 0.000 2.355 22 G HA2 0.485 4.447 3.960 0.004 0.000 0.619 22 G HA3 0.485 4.447 3.960 0.004 0.000 0.619 22 G C -1.175 173.737 174.900 0.021 0.000 1.337 22 G CA 0.065 45.175 45.100 0.016 0.000 0.993 22 G HN 2.051 nan 8.290 nan 0.000 0.599 23 L N 2.705 123.946 121.223 0.030 0.000 2.313 23 L HA 0.655 4.997 4.340 0.004 0.000 0.282 23 L C -1.207 175.689 176.870 0.042 0.000 1.092 23 L CA -1.373 53.486 54.840 0.032 0.000 0.831 23 L CB 0.494 42.572 42.059 0.032 0.000 1.159 23 L HN 0.595 nan 8.230 nan 0.000 0.442 24 P HA 0.588 nan 4.420 nan 0.000 0.281 24 P C -0.193 177.130 177.300 0.037 0.000 1.281 24 P CA -0.017 63.109 63.100 0.042 0.000 0.811 24 P CB 1.022 32.739 31.700 0.028 0.000 1.154 28 D N 2.986 123.303 120.400 -0.138 0.000 2.316 28 D HA 0.374 5.016 4.640 0.004 0.000 0.245 28 D C -1.625 174.632 176.300 -0.071 0.000 1.171 28 D CA -1.950 52.000 54.000 -0.084 0.000 0.856 28 D CB 1.462 42.218 40.800 -0.073 0.000 1.090 28 D HN 0.077 nan 8.370 nan 0.000 0.476 29 P HA -0.014 nan 4.420 nan 0.000 0.217 29 P C 1.304 178.587 177.300 -0.027 0.000 1.150 29 P CA 0.904 63.984 63.100 -0.033 0.000 0.832 29 P CB 0.227 31.915 31.700 -0.020 0.000 0.787 30 G N -0.154 108.632 108.800 -0.024 0.000 2.448 30 G HA2 -0.223 3.739 3.960 0.004 0.000 0.219 30 G HA3 -0.223 3.739 3.960 0.004 0.000 0.219 30 G C 1.695 176.583 174.900 -0.020 0.000 1.127 30 G CA 0.390 45.479 45.100 -0.018 0.000 0.766 30 G HN 0.165 nan 8.290 nan 0.000 0.552 31 R N 0.524 121.008 120.500 -0.026 0.000 2.090 31 R HA 0.120 4.462 4.340 0.004 0.000 0.228 31 R C 2.949 179.230 176.300 -0.032 0.000 1.110 31 R CA 1.126 57.211 56.100 -0.026 0.000 0.973 31 R CB -0.828 29.448 30.300 -0.040 0.000 0.869 31 R HN 0.338 nan 8.270 nan 0.000 0.440 32 A N 1.326 124.122 122.820 -0.040 0.000 1.898 32 A HA -0.167 4.156 4.320 0.004 0.000 0.216 32 A C 2.016 179.592 177.584 -0.014 0.000 1.181 32 A CA 1.359 53.382 52.037 -0.024 0.000 0.620 32 A CB -0.357 18.628 19.000 -0.024 0.000 0.819 32 A HN 0.317 nan 8.150 nan 0.000 0.442 33 E N -0.373 119.816 120.200 -0.018 0.000 2.110 33 E HA -0.104 4.248 4.350 0.004 0.000 0.193 33 E C 2.217 178.798 176.600 -0.031 0.000 0.988 33 E CA 0.975 57.364 56.400 -0.020 0.000 0.804 33 E CB -0.238 29.451 29.700 -0.018 0.000 0.745 33 E HN 0.629 nan 8.360 nan 0.000 0.458 34 A N 0.606 123.408 122.820 -0.030 0.000 1.968 34 A HA -0.111 4.211 4.320 0.004 0.000 0.217 34 A C 2.083 179.638 177.584 -0.050 0.000 1.169 34 A CA 0.804 52.819 52.037 -0.037 0.000 0.638 34 A CB -0.347 18.637 19.000 -0.026 0.000 0.812 34 A HN 0.129 nan 8.150 nan 0.000 0.446 35 I N -0.089 120.455 120.570 -0.043 0.000 2.202 35 I HA -0.189 3.983 4.170 0.004 0.000 0.242 35 I C 2.073 178.128 176.117 -0.103 0.000 1.091 35 I CA 0.802 62.068 61.300 -0.056 0.000 1.368 35 I CB -0.204 37.785 38.000 -0.020 0.000 1.058 35 I HN 0.205 nan 8.210 nan 0.000 0.410 36 I N 1.001 121.524 120.570 -0.078 0.000 2.315 36 I HA -0.163 4.009 4.170 0.004 0.000 0.248 36 I C 2.701 178.729 176.117 -0.148 0.000 1.117 36 I CA 1.605 62.837 61.300 -0.114 0.000 1.404 36 I CB -2.070 35.915 38.000 -0.025 0.000 1.071 36 I HN 0.239 nan 8.210 nan 0.000 0.419 37 G N 0.595 109.334 108.800 -0.103 0.000 2.442 37 G HA2 -0.301 3.662 3.960 0.004 0.000 0.219 37 G HA3 -0.301 3.662 3.960 0.004 0.000 0.219 37 G C 1.945 176.774 174.900 -0.118 0.000 1.141 37 G CA 0.864 45.905 45.100 -0.098 0.000 0.763 37 G HN 0.317 nan 8.290 nan 0.000 0.554 38 R N -0.339 120.086 120.500 -0.125 0.000 2.073 38 R HA 0.044 4.387 4.340 0.004 0.000 0.229 38 R C 2.631 178.827 176.300 -0.173 0.000 1.120 38 R CA 1.089 57.111 56.100 -0.129 0.000 0.967 38 R CB -0.283 29.950 30.300 -0.111 0.000 0.862 38 R HN 0.234 nan 8.270 nan 0.000 0.436 39 V N 1.302 121.060 119.914 -0.261 0.000 2.261 39 V HA -0.258 3.865 4.120 0.004 0.000 0.246 39 V C 2.389 178.304 176.094 -0.298 0.000 1.047 39 V CA 1.734 63.809 62.300 -0.374 0.000 1.015 39 V CB -0.487 30.884 31.823 -0.754 0.000 0.642 39 V HN 0.424 nan 8.190 nan 0.000 0.446 40 Q N -0.127 119.495 119.800 -0.296 0.000 2.096 40 Q HA -0.193 4.149 4.340 0.004 0.000 0.204 40 Q C 2.427 178.346 176.000 -0.136 0.000 0.982 40 Q CA 1.963 57.612 55.803 -0.257 0.000 0.850 40 Q CB -0.568 28.027 28.738 -0.238 0.000 0.901 40 Q HN 0.666 nan 8.270 nan 0.000 0.422 41 A N 1.459 124.213 122.820 -0.110 0.000 1.873 41 A HA -0.201 4.122 4.320 0.004 0.000 0.215 41 A C 2.184 179.761 177.584 -0.012 0.000 1.186 41 A CA 1.533 53.538 52.037 -0.055 0.000 0.616 41 A CB -0.586 18.373 19.000 -0.069 0.000 0.823 41 A HN 0.282 nan 8.150 nan 0.000 0.442 42 R N -0.301 120.175 120.500 -0.040 0.000 2.091 42 R HA -0.115 4.227 4.340 0.004 0.000 0.238 42 R C 1.889 178.213 176.300 0.041 0.000 1.136 42 R CA 1.843 57.947 56.100 0.006 0.000 0.959 42 R CB -0.446 29.831 30.300 -0.038 0.000 0.856 42 R HN 0.296 nan 8.270 nan 0.000 0.437 43 V N 0.999 120.912 119.914 -0.001 0.000 2.295 43 V HA -0.236 3.886 4.120 0.004 0.000 0.246 43 V C 2.520 178.641 176.094 0.045 0.000 1.049 43 V CA 1.998 64.314 62.300 0.026 0.000 1.024 43 V CB -0.774 31.067 31.823 0.031 0.000 0.648 43 V HN 0.577 nan 8.190 nan 0.000 0.447 44 A N -1.074 121.770 122.820 0.040 0.000 1.877 44 A HA -0.265 4.057 4.320 0.004 0.000 0.216 44 A C 2.180 179.804 177.584 0.066 0.000 1.186 44 A CA 2.112 54.177 52.037 0.047 0.000 0.620 44 A CB -0.815 18.209 19.000 0.039 0.000 0.822 44 A HN 0.624 nan 8.150 nan 0.000 0.443 45 Y N 0.774 121.063 120.300 -0.018 0.000 2.200 45 Y HA -0.127 4.425 4.550 0.004 0.000 0.290 45 Y C 2.050 177.946 175.900 -0.007 0.000 1.137 45 Y CA 2.146 60.238 58.100 -0.014 0.000 1.163 45 Y CB 0.003 38.451 38.460 -0.020 0.000 0.988 45 Y HN 0.434 nan 8.280 nan 0.000 0.518 46 E N 0.067 120.303 120.200 0.060 0.000 2.474 46 E HA -0.030 4.323 4.350 0.004 0.000 0.194 46 E C -0.389 176.196 176.600 -0.025 0.000 1.041 46 E CA 0.552 56.948 56.400 -0.006 0.000 0.874 46 E CB 0.114 29.860 29.700 0.078 0.000 0.914 46 E HN 0.482 nan 8.360 nan 0.000 0.498 47 E N 0.857 121.048 120.200 -0.014 0.000 2.230 47 E HA -0.207 4.145 4.350 0.004 0.000 0.206 47 E C -0.636 175.976 176.600 0.020 0.000 1.309 47 E CA 0.147 56.545 56.400 -0.003 0.000 0.697 47 E CB -1.542 28.140 29.700 -0.029 0.000 1.146 47 E HN 0.354 nan 8.360 nan 0.000 0.363 48 I N 1.377 121.970 120.570 0.040 0.000 2.337 48 I HA 0.022 4.194 4.170 0.004 0.000 0.291 48 I C 1.890 178.047 176.117 0.067 0.000 1.046 48 I CA 0.388 61.719 61.300 0.053 0.000 1.324 48 I CB 0.786 38.820 38.000 0.058 0.000 1.409 48 I HN 0.265 nan 8.210 nan 0.000 0.494 49 T N 0.070 114.661 114.554 0.062 0.000 3.037 49 T HA 0.005 4.357 4.350 0.004 0.000 0.251 49 T C 0.680 175.423 174.700 0.073 0.000 1.079 49 T CA -0.164 61.974 62.100 0.064 0.000 1.067 49 T CB 0.063 68.961 68.868 0.049 0.000 0.948 49 T HN 0.513 nan 8.240 nan 0.000 0.496 50 D N 1.350 121.802 120.400 0.087 0.000 2.339 50 D HA 0.131 4.773 4.640 0.004 0.000 0.256 50 D C 1.091 177.450 176.300 0.098 0.000 1.214 50 D CA -0.179 53.889 54.000 0.114 0.000 0.877 50 D CB 0.944 41.833 40.800 0.148 0.000 1.111 50 D HN 0.234 nan 8.370 nan 0.000 0.478 51 L N 3.586 124.803 121.223 -0.011 0.000 2.191 51 L HA -0.181 4.161 4.340 0.004 0.000 0.212 51 L C 1.758 178.577 176.870 -0.086 0.000 1.103 51 L CA 0.868 55.662 54.840 -0.076 0.000 0.769 51 L CB -0.235 41.583 42.059 -0.403 0.000 0.908 51 L HN 0.463 nan 8.230 nan 0.000 0.438 52 F N -0.692 119.362 119.950 0.172 0.000 2.473 52 F HA -0.062 4.467 4.527 0.003 0.000 0.294 52 F C 2.498 178.359 175.800 0.103 0.000 1.103 52 F CA 0.572 58.658 58.000 0.145 0.000 1.442 52 F CB -0.282 38.785 39.000 0.111 0.000 1.097 52 F HN -0.025 nan 8.300 nan 0.000 0.547 53 E N 0.791 121.131 120.200 0.234 0.000 2.047 53 E HA -0.133 4.219 4.350 0.004 0.000 0.191 53 E C 2.218 178.857 176.600 0.064 0.000 0.987 53 E CA 1.313 57.792 56.400 0.132 0.000 0.799 53 E CB -0.366 29.398 29.700 0.107 0.000 0.752 53 E HN 0.119 nan 8.360 nan 0.000 0.449 54 V N 0.211 120.142 119.914 0.028 0.000 2.343 54 V HA -0.259 3.863 4.120 0.004 0.000 0.247 54 V C 2.438 178.422 176.094 -0.184 0.000 1.051 54 V CA 1.867 64.095 62.300 -0.119 0.000 1.036 54 V CB -0.861 30.839 31.823 -0.205 0.000 0.654 54 V HN 0.322 nan 8.190 nan 0.000 0.451 55 S N 0.002 115.634 115.700 -0.114 0.000 2.353 55 S HA -0.257 4.215 4.470 0.004 0.000 0.222 55 S C 2.189 176.845 174.600 0.094 0.000 1.035 55 S CA 1.853 60.068 58.200 0.024 0.000 1.025 55 S CB -0.483 62.840 63.200 0.205 0.000 0.902 55 S HN 0.639 nan 8.310 nan 0.000 0.440 56 A N 0.298 123.180 122.820 0.105 0.000 1.948 56 A HA -0.114 4.208 4.320 0.004 0.000 0.220 56 A C 2.339 179.952 177.584 0.049 0.000 1.177 56 A CA 2.420 54.510 52.037 0.088 0.000 0.636 56 A CB -1.512 17.541 19.000 0.089 0.000 0.815 56 A HN 0.631 nan 8.150 nan 0.000 0.449 57 T N -1.494 113.065 114.554 0.009 0.000 2.737 57 T HA -0.132 4.220 4.350 0.004 0.000 0.265 57 T C 1.718 176.378 174.700 -0.067 0.000 1.038 57 T CA 1.607 63.674 62.100 -0.055 0.000 1.144 57 T CB -0.484 68.307 68.868 -0.128 0.000 0.866 57 T HN 0.525 nan 8.240 nan 0.000 0.434 58 Y N 1.126 121.361 120.300 -0.109 0.000 2.139 58 Y HA -0.133 4.419 4.550 0.003 0.000 0.282 58 Y C 2.270 178.151 175.900 -0.031 0.000 1.179 58 Y CA 1.024 59.076 58.100 -0.080 0.000 1.161 58 Y CB -0.463 37.932 38.460 -0.109 0.000 0.970 58 Y HN 0.137 nan 8.280 nan 0.000 0.511 59 L N -1.206 120.102 121.223 0.143 0.000 2.005 59 L HA -0.190 4.153 4.340 0.004 0.000 0.207 59 L C 2.183 179.090 176.870 0.061 0.000 1.072 59 L CA 1.082 55.979 54.840 0.096 0.000 0.744 59 L CB -0.453 41.657 42.059 0.085 0.000 0.895 59 L HN 0.017 nan 8.230 nan 0.000 0.433 60 V N 0.155 120.093 119.914 0.040 0.000 2.307 60 V HA -0.269 3.854 4.120 0.004 0.000 0.245 60 V C 2.784 178.886 176.094 0.013 0.000 1.045 60 V CA 1.648 63.962 62.300 0.023 0.000 1.024 60 V CB -1.016 30.813 31.823 0.011 0.000 0.651 60 V HN 0.589 nan 8.190 nan 0.000 0.449 61 A N -0.169 122.647 122.820 -0.006 0.000 1.883 61 A HA -0.258 4.064 4.320 0.004 0.000 0.217 61 A C 2.405 179.993 177.584 0.006 0.000 1.186 61 A CA 2.757 54.779 52.037 -0.024 0.000 0.624 61 A CB -1.046 17.905 19.000 -0.081 0.000 0.822 61 A HN 0.512 nan 8.150 nan 0.000 0.444 62 T N 0.135 114.710 114.554 0.035 0.000 2.737 62 T HA 0.052 4.404 4.350 0.004 0.000 0.265 62 T C 2.260 176.996 174.700 0.061 0.000 1.038 62 T CA 1.491 63.627 62.100 0.059 0.000 1.144 62 T CB -0.521 68.406 68.868 0.098 0.000 0.866 62 T HN 0.611 nan 8.240 nan 0.000 0.434 63 A N 1.819 124.673 122.820 0.057 0.000 1.948 63 A HA -0.150 4.172 4.320 0.004 0.000 0.220 63 A C 2.207 179.823 177.584 0.055 0.000 1.177 63 A CA 1.426 53.496 52.037 0.054 0.000 0.636 63 A CB -0.386 18.640 19.000 0.043 0.000 0.815 63 A HN 0.466 nan 8.150 nan 0.000 0.449 64 R N -1.242 119.284 120.500 0.044 0.000 2.397 64 R HA 0.133 4.475 4.340 0.004 0.000 0.241 64 R C 1.725 178.056 176.300 0.052 0.000 0.914 64 R CA 0.444 56.568 56.100 0.041 0.000 1.071 64 R CB 0.111 30.422 30.300 0.018 0.000 1.116 64 R HN 0.438 nan 8.270 nan 0.000 0.524 65 G N -0.082 108.754 108.800 0.059 0.000 2.777 65 G HA2 -0.188 3.774 3.960 0.004 0.000 0.211 65 G HA3 -0.188 3.774 3.960 0.004 0.000 0.211 65 G C 0.078 175.046 174.900 0.115 0.000 1.149 65 G CA -0.069 45.066 45.100 0.058 0.000 0.785 65 G HN 0.514 nan 8.290 nan 0.000 0.536 66 H N -0.448 118.620 119.070 -0.002 0.000 2.680 66 H HA -0.149 4.409 4.556 0.002 0.000 0.328 66 H C 1.314 176.618 175.328 -0.039 0.000 1.139 66 H CA 0.249 56.293 56.048 -0.007 0.000 1.124 66 H CB -1.572 28.185 29.762 -0.008 0.000 1.584 66 H HN 0.314 nan 8.280 nan 0.000 0.410 67 I N -0.036 120.415 120.570 -0.199 0.000 2.315 67 I HA -0.143 4.030 4.170 0.004 0.000 0.248 67 I C 1.429 177.274 176.117 -0.453 0.000 1.117 67 I CA 1.421 62.532 61.300 -0.315 0.000 1.404 67 I CB -0.157 37.600 38.000 -0.405 0.000 1.071 67 I HN 0.643 nan 8.210 nan 0.000 0.419 68 S N -1.335 114.084 115.700 -0.468 0.000 2.752 68 S HA 0.223 4.695 4.470 0.004 0.000 0.284 68 S C 0.026 174.423 174.600 -0.338 0.000 1.189 68 S CA -0.750 57.219 58.200 -0.384 0.000 0.835 68 S CB 1.248 64.360 63.200 -0.146 0.000 1.192 68 S HN 0.022 nan 8.310 nan 0.000 0.506 69 N N 1.104 119.724 118.700 -0.133 0.000 2.449 69 N HA 0.243 4.985 4.740 0.004 0.000 0.191 69 N C -0.887 174.665 175.510 0.069 0.000 1.161 69 N CA 0.394 53.465 53.050 0.036 0.000 0.863 69 N CB -0.189 38.349 38.487 0.084 0.000 0.980 69 N HN 0.566 nan 8.380 nan 0.000 0.458 70 D N -1.655 118.794 120.400 0.080 0.000 2.753 70 D HA 0.383 5.025 4.640 0.004 0.000 0.224 70 D C -0.531 175.824 176.300 0.092 0.000 1.213 70 D CA 0.010 54.058 54.000 0.080 0.000 0.833 70 D CB 1.772 42.608 40.800 0.059 0.000 1.607 70 D HN 0.006 nan 8.370 nan 0.000 0.463 71 A N 2.494 125.326 122.820 0.021 0.000 2.887 71 A HA -0.246 4.076 4.320 0.004 0.000 0.257 71 A C 1.113 178.697 177.584 0.001 0.000 1.372 71 A CA 1.102 53.102 52.037 -0.062 0.000 0.879 71 A CB -2.087 16.760 19.000 -0.256 0.000 1.082 71 A HN 0.693 nan 8.150 nan 0.000 0.703 72 N N -0.288 118.473 118.700 0.101 0.000 2.270 72 N HA -0.088 4.654 4.740 0.004 0.000 0.181 72 N C 1.607 177.162 175.510 0.075 0.000 1.016 72 N CA 1.504 54.632 53.050 0.130 0.000 0.870 72 N CB -0.167 38.393 38.487 0.121 0.000 0.979 72 N HN 0.796 nan 8.380 nan 0.000 0.431 73 K N 1.112 121.538 120.400 0.042 0.000 2.057 73 K HA -0.015 4.308 4.320 0.004 0.000 0.206 73 K C 2.165 178.766 176.600 0.003 0.000 1.050 73 K CA 0.803 57.103 56.287 0.023 0.000 0.935 73 K CB -0.010 32.496 32.500 0.011 0.000 0.715 73 K HN 0.117 nan 8.250 nan 0.000 0.439 74 R N 0.195 120.680 120.500 -0.025 0.000 2.073 74 R HA -0.076 4.266 4.340 0.004 0.000 0.234 74 R C 2.385 178.669 176.300 -0.028 0.000 1.134 74 R CA 1.786 57.850 56.100 -0.061 0.000 0.952 74 R CB -0.403 29.829 30.300 -0.113 0.000 0.850 74 R HN 0.171 nan 8.270 nan 0.000 0.433 75 T N 0.889 115.446 114.554 0.006 0.000 2.746 75 T HA -0.148 4.204 4.350 0.004 0.000 0.267 75 T C 1.939 176.679 174.700 0.067 0.000 1.039 75 T CA 1.350 63.487 62.100 0.061 0.000 1.142 75 T CB -0.309 68.668 68.868 0.182 0.000 0.866 75 T HN 0.375 nan 8.240 nan 0.000 0.444 76 A N 1.597 124.458 122.820 0.069 0.000 1.873 76 A HA -0.091 4.232 4.320 0.004 0.000 0.218 76 A C 2.266 179.883 177.584 0.055 0.000 1.193 76 A CA 1.680 53.760 52.037 0.071 0.000 0.629 76 A CB -0.964 18.072 19.000 0.061 0.000 0.826 76 A HN 0.402 nan 8.150 nan 0.000 0.447 77 L N 0.533 121.774 121.223 0.029 0.000 1.994 77 L HA -0.165 4.177 4.340 0.004 0.000 0.208 77 L C 1.939 178.812 176.870 0.005 0.000 1.071 77 L CA 2.402 57.252 54.840 0.017 0.000 0.745 77 L CB -0.987 41.069 42.059 -0.004 0.000 0.892 77 L HN 0.388 nan 8.230 nan 0.000 0.431 78 N N -0.294 118.402 118.700 -0.008 0.000 2.166 78 N HA -0.182 4.561 4.740 0.004 0.000 0.186 78 N C 1.998 177.497 175.510 -0.017 0.000 1.019 78 N CA 1.662 54.701 53.050 -0.017 0.000 0.856 78 N CB -0.390 38.090 38.487 -0.012 0.000 0.993 78 N HN 0.646 nan 8.380 nan 0.000 0.426 79 S N 1.029 116.732 115.700 0.004 0.000 2.356 79 S HA -0.060 4.412 4.470 0.004 0.000 0.223 79 S C 2.232 176.779 174.600 -0.087 0.000 1.032 79 S CA 1.259 59.445 58.200 -0.023 0.000 1.005 79 S CB -0.485 62.751 63.200 0.059 0.000 0.867 79 S HN 0.326 nan 8.310 nan 0.000 0.449 80 A N 1.797 124.610 122.820 -0.012 0.000 1.865 80 A HA 0.034 4.356 4.320 0.004 0.000 0.217 80 A C 2.256 179.844 177.584 0.007 0.000 1.191 80 A CA 1.807 53.850 52.037 0.011 0.000 0.623 80 A CB -0.980 18.064 19.000 0.073 0.000 0.826 80 A HN 0.502 nan 8.150 nan 0.000 0.444 81 L N -1.162 120.041 121.223 -0.034 0.000 2.291 81 L HA -0.020 4.322 4.340 0.004 0.000 0.214 81 L C 2.238 179.038 176.870 -0.118 0.000 1.120 81 L CA 0.972 55.749 54.840 -0.106 0.000 0.799 81 L CB -0.684 41.284 42.059 -0.152 0.000 0.925 81 L HN 0.434 nan 8.230 nan 0.000 0.446 82 L N -1.418 119.751 121.223 -0.090 0.000 2.056 82 L HA -0.185 4.157 4.340 0.004 0.000 0.207 82 L C 2.351 179.142 176.870 -0.131 0.000 1.078 82 L CA 1.493 56.272 54.840 -0.101 0.000 0.749 82 L CB -0.711 41.301 42.059 -0.079 0.000 0.901 82 L HN 0.249 nan 8.230 nan 0.000 0.433 83 F N -0.251 119.517 119.950 -0.304 0.000 2.065 83 F HA -0.282 4.247 4.527 0.004 0.000 0.298 83 F C 2.090 177.735 175.800 -0.259 0.000 1.112 83 F CA 2.030 59.819 58.000 -0.352 0.000 1.212 83 F CB -0.441 38.252 39.000 -0.513 0.000 0.975 83 F HN 0.049 nan 8.300 nan 0.000 0.476 84 L N -0.070 121.030 121.223 -0.204 0.000 1.989 84 L HA -0.254 4.088 4.340 0.004 0.000 0.211 84 L C 2.736 179.408 176.870 -0.331 0.000 1.071 84 L CA 1.949 56.605 54.840 -0.306 0.000 0.749 84 L CB -0.763 41.188 42.059 -0.180 0.000 0.890 84 L HN 0.108 nan 8.230 nan 0.000 0.431 85 R N 0.160 120.511 120.500 -0.249 0.000 2.091 85 R HA -0.171 4.171 4.340 0.004 0.000 0.238 85 R C 2.444 178.616 176.300 -0.213 0.000 1.136 85 R CA 1.499 57.481 56.100 -0.197 0.000 0.959 85 R CB -0.099 30.112 30.300 -0.147 0.000 0.856 85 R HN 0.225 nan 8.270 nan 0.000 0.437 86 R N -0.272 120.072 120.500 -0.259 0.000 2.152 86 R HA -0.015 4.327 4.340 0.004 0.000 0.232 86 R C 0.846 176.957 176.300 -0.315 0.000 1.117 86 R CA 0.983 56.930 56.100 -0.255 0.000 0.981 86 R CB -0.078 30.070 30.300 -0.254 0.000 0.870 86 R HN 0.300 nan 8.270 nan 0.000 0.451 87 N N -0.272 118.160 118.700 -0.446 0.000 2.295 87 N HA 0.050 4.792 4.740 0.004 0.000 0.221 87 N C 0.398 175.739 175.510 -0.281 0.000 1.129 87 N CA 0.683 53.479 53.050 -0.425 0.000 0.836 87 N CB 1.505 39.591 38.487 -0.668 0.000 1.040 87 N HN 0.370 nan 8.380 nan 0.000 0.494 88 G N 0.026 108.699 108.800 -0.212 0.000 2.157 88 G HA2 -0.253 3.710 3.960 0.004 0.000 0.248 88 G HA3 -0.253 3.710 3.960 0.004 0.000 0.248 88 G C -0.029 174.811 174.900 -0.100 0.000 0.979 88 G CA -0.090 44.931 45.100 -0.132 0.000 0.650 88 G HN 0.183 nan 8.290 nan 0.000 0.529 89 V N 1.476 121.310 119.914 -0.133 0.000 2.407 89 V HA 0.438 4.560 4.120 0.004 0.000 0.278 89 V C 0.809 176.867 176.094 -0.059 0.000 1.037 89 V CA -0.401 61.859 62.300 -0.067 0.000 0.900 89 V CB 1.743 33.509 31.823 -0.095 0.000 0.983 89 V HN 0.485 nan 8.190 nan 0.000 0.459 90 Q N 3.805 123.618 119.800 0.022 0.000 2.297 90 Q HA 0.449 4.792 4.340 0.004 0.000 0.267 90 Q C -0.563 175.433 176.000 -0.007 0.000 1.006 90 Q CA -0.270 55.562 55.803 0.047 0.000 0.896 90 Q CB 1.395 30.216 28.738 0.138 0.000 1.186 90 Q HN 0.781 nan 8.270 nan 0.000 0.392 91 V N 1.522 121.359 119.914 -0.128 0.000 3.019 91 V HA 0.913 5.035 4.120 0.004 0.000 0.317 91 V C -0.835 175.202 176.094 -0.094 0.000 1.094 91 V CA -0.866 61.141 62.300 -0.488 0.000 1.000 91 V CB 1.563 32.996 31.823 -0.649 0.000 1.060 91 V HN 0.788 nan 8.190 nan 0.000 0.443 92 F N -1.284 118.646 119.950 -0.034 0.000 2.741 92 F HA 0.699 5.228 4.527 0.004 0.000 0.311 92 F C -0.975 174.930 175.800 0.175 0.000 1.149 92 F CA -1.038 57.022 58.000 0.100 0.000 0.930 92 F CB 0.780 39.862 39.000 0.137 0.000 1.312 92 F HN 0.565 nan 8.300 nan 0.000 0.450 93 D N 1.203 121.812 120.400 0.348 0.000 2.382 93 D HA 0.433 5.076 4.640 0.004 0.000 0.245 93 D C -0.815 175.668 176.300 0.305 0.000 1.120 93 D CA 0.657 54.797 54.000 0.233 0.000 0.890 93 D CB 1.652 42.542 40.800 0.149 0.000 1.201 93 D HN 0.751 nan 8.370 nan 0.000 0.433 94 S N 2.364 118.181 115.700 0.194 0.000 2.541 94 S HA 0.497 4.969 4.470 0.004 0.000 0.280 94 S C -2.070 172.580 174.600 0.083 0.000 1.112 94 S CA -1.358 56.937 58.200 0.159 0.000 0.925 94 S CB 1.707 64.975 63.200 0.113 0.000 1.067 94 S HN 0.138 nan 8.310 nan 0.000 0.479 95 P HA -0.118 nan 4.420 nan 0.000 0.217 95 P C 0.844 178.159 177.300 0.024 0.000 1.148 95 P CA 1.126 64.249 63.100 0.038 0.000 0.828 95 P CB 0.010 31.728 31.700 0.030 0.000 0.783 96 E N -0.593 119.619 120.200 0.019 0.000 2.489 96 E HA 0.015 4.367 4.350 0.004 0.000 0.193 96 E C 1.678 178.283 176.600 0.009 0.000 1.057 96 E CA 0.072 56.476 56.400 0.007 0.000 0.866 96 E CB -0.750 28.946 29.700 -0.008 0.000 0.916 96 E HN 0.245 nan 8.360 nan 0.000 0.500 97 L N 1.031 122.267 121.223 0.021 0.000 2.083 97 L HA -0.164 4.178 4.340 0.004 0.000 0.209 97 L C 2.704 179.583 176.870 0.015 0.000 1.083 97 L CA 1.302 56.158 54.840 0.027 0.000 0.752 97 L CB -0.554 41.531 42.059 0.044 0.000 0.899 97 L HN 0.256 nan 8.230 nan 0.000 0.433 98 A N 0.085 122.910 122.820 0.009 0.000 1.845 98 A HA -0.230 4.092 4.320 0.004 0.000 0.215 98 A C 1.950 179.536 177.584 0.004 0.000 1.195 98 A CA 1.918 53.955 52.037 0.000 0.000 0.616 98 A CB -0.610 18.388 19.000 -0.003 0.000 0.832 98 A HN 0.329 nan 8.150 nan 0.000 0.443 99 D N -0.375 120.028 120.400 0.005 0.000 2.116 99 D HA -0.169 4.473 4.640 0.004 0.000 0.193 99 D C 1.860 178.164 176.300 0.007 0.000 0.998 99 D CA 1.500 55.503 54.000 0.005 0.000 0.836 99 D CB -0.525 40.278 40.800 0.004 0.000 0.951 99 D HN 0.307 nan 8.370 nan 0.000 0.449 100 L N 0.889 122.118 121.223 0.009 0.000 1.971 100 L HA -0.207 4.136 4.340 0.004 0.000 0.215 100 L C 2.308 179.188 176.870 0.017 0.000 1.072 100 L CA 1.961 56.808 54.840 0.012 0.000 0.758 100 L CB -1.017 41.052 42.059 0.016 0.000 0.889 100 L HN -0.004 nan 8.230 nan 0.000 0.433 101 T N -1.324 113.240 114.554 0.017 0.000 2.720 101 T HA -0.172 4.180 4.350 0.004 0.000 0.268 101 T C 1.948 176.658 174.700 0.016 0.000 1.037 101 T CA 1.572 63.683 62.100 0.019 0.000 1.144 101 T CB -0.451 68.424 68.868 0.013 0.000 0.864 101 T HN 0.213 nan 8.240 nan 0.000 0.444 102 V N 1.402 121.323 119.914 0.012 0.000 2.307 102 V HA -0.074 4.049 4.120 0.004 0.000 0.245 102 V C 2.896 178.997 176.094 0.012 0.000 1.045 102 V CA 1.983 64.289 62.300 0.011 0.000 1.024 102 V CB -1.304 30.523 31.823 0.008 0.000 0.651 102 V HN 0.595 nan 8.190 nan 0.000 0.449 103 G N -0.634 108.172 108.800 0.011 0.000 2.443 103 G HA2 -0.150 3.812 3.960 0.004 0.000 0.219 103 G HA3 -0.150 3.812 3.960 0.004 0.000 0.219 103 G C 1.743 176.650 174.900 0.012 0.000 1.131 103 G CA 0.994 46.100 45.100 0.010 0.000 0.775 103 G HN 0.592 nan 8.290 nan 0.000 0.547 104 A N 1.410 124.239 122.820 0.016 0.000 1.858 104 A HA 0.228 4.550 4.320 0.004 0.000 0.216 104 A C 2.821 180.416 177.584 0.019 0.000 1.190 104 A CA 2.338 54.386 52.037 0.019 0.000 0.617 104 A CB -0.914 18.102 19.000 0.026 0.000 0.827 104 A HN 0.800 nan 8.150 nan 0.000 0.443 105 A N -0.638 122.195 122.820 0.021 0.000 2.019 105 A HA -0.040 4.282 4.320 0.004 0.000 0.219 105 A C 2.211 179.806 177.584 0.018 0.000 1.164 105 A CA 2.268 54.319 52.037 0.023 0.000 0.644 105 A CB -1.036 17.981 19.000 0.027 0.000 0.805 105 A HN 0.829 nan 8.150 nan 0.000 0.449 106 T N -5.145 109.417 114.554 0.013 0.000 3.086 106 T HA 0.416 4.769 4.350 0.004 0.000 0.250 106 T C 1.370 176.073 174.700 0.006 0.000 1.074 106 T CA 1.033 63.138 62.100 0.009 0.000 0.988 106 T CB 0.197 69.070 68.868 0.008 0.000 0.988 106 T HN 1.628 nan 8.240 nan 0.000 0.530 107 G N 1.643 110.447 108.800 0.007 0.000 2.179 107 G HA2 -0.290 3.672 3.960 0.004 0.000 0.260 107 G HA3 -0.290 3.672 3.960 0.004 0.000 0.260 107 G C 0.666 175.568 174.900 0.004 0.000 0.977 107 G CA 0.422 45.525 45.100 0.004 0.000 0.641 107 G HN 0.581 nan 8.290 nan 0.000 0.533 108 E N -0.545 119.657 120.200 0.005 0.000 2.358 108 E HA 0.184 4.536 4.350 0.004 0.000 0.195 108 E C 0.862 177.464 176.600 0.005 0.000 1.010 108 E CA 0.526 56.928 56.400 0.004 0.000 0.856 108 E CB 0.315 30.017 29.700 0.004 0.000 0.795 108 E HN 0.641 nan 8.360 nan 0.000 0.504 109 I N 1.462 122.037 120.570 0.007 0.000 2.418 109 I HA 0.094 4.266 4.170 0.004 0.000 0.287 109 I C 0.317 176.440 176.117 0.010 0.000 1.008 109 I CA -0.734 60.571 61.300 0.008 0.000 1.104 109 I CB 1.797 39.802 38.000 0.010 0.000 1.264 109 I HN -0.074 nan 8.210 nan 0.000 0.438 110 S N 4.748 120.454 115.700 0.010 0.000 2.686 110 S HA 0.331 4.803 4.470 0.004 0.000 0.270 110 S C 1.221 175.830 174.600 0.016 0.000 1.194 110 S CA -0.782 57.425 58.200 0.011 0.000 0.990 110 S CB 1.550 64.756 63.200 0.009 0.000 1.029 110 S HN 0.378 nan 8.310 nan 0.000 0.560 111 V N 1.221 121.145 119.914 0.016 0.000 2.343 111 V HA -0.154 3.968 4.120 0.004 0.000 0.247 111 V C 2.701 178.814 176.094 0.032 0.000 1.051 111 V CA 2.248 64.561 62.300 0.023 0.000 1.036 111 V CB -1.794 30.038 31.823 0.016 0.000 0.654 111 V HN 0.897 nan 8.190 nan 0.000 0.451 112 S N 0.312 116.028 115.700 0.028 0.000 2.368 112 S HA -0.180 4.292 4.470 0.004 0.000 0.225 112 S C 2.239 176.855 174.600 0.027 0.000 1.030 112 S CA 1.676 59.894 58.200 0.031 0.000 0.999 112 S CB -0.390 62.824 63.200 0.024 0.000 0.844 112 S HN 0.591 nan 8.310 nan 0.000 0.459 113 S N 1.149 116.860 115.700 0.019 0.000 2.368 113 S HA -0.058 4.414 4.470 0.004 0.000 0.225 113 S C 2.017 176.626 174.600 0.015 0.000 1.030 113 S CA 0.995 59.202 58.200 0.011 0.000 0.999 113 S CB -0.377 62.827 63.200 0.007 0.000 0.844 113 S HN 0.323 nan 8.310 nan 0.000 0.459 114 V N 1.856 121.786 119.914 0.027 0.000 2.427 114 V HA -0.178 3.945 4.120 0.004 0.000 0.248 114 V C 2.588 178.718 176.094 0.059 0.000 1.051 114 V CA 1.611 63.935 62.300 0.040 0.000 1.048 114 V CB -1.162 30.689 31.823 0.048 0.000 0.666 114 V HN 0.530 nan 8.190 nan 0.000 0.456 115 A N 0.092 122.954 122.820 0.069 0.000 1.877 115 A HA -0.250 4.072 4.320 0.004 0.000 0.216 115 A C 1.975 179.592 177.584 0.055 0.000 1.186 115 A CA 2.066 54.166 52.037 0.105 0.000 0.620 115 A CB -0.668 18.396 19.000 0.108 0.000 0.822 115 A HN 0.523 nan 8.150 nan 0.000 0.443 116 D N -0.560 119.848 120.400 0.014 0.000 2.144 116 D HA -0.086 4.556 4.640 0.004 0.000 0.199 116 D C 1.963 178.219 176.300 -0.073 0.000 0.984 116 D CA 1.827 55.807 54.000 -0.034 0.000 0.834 116 D CB -0.595 40.191 40.800 -0.023 0.000 0.955 116 D HN 0.429 nan 8.370 nan 0.000 0.465 117 T N 0.589 115.113 114.554 -0.050 0.000 2.857 117 T HA 0.021 4.374 4.350 0.004 0.000 0.266 117 T C 2.188 176.809 174.700 -0.130 0.000 1.048 117 T CA 0.377 62.428 62.100 -0.082 0.000 1.139 117 T CB -0.092 68.748 68.868 -0.047 0.000 0.874 117 T HN 0.112 nan 8.240 nan 0.000 0.455 118 L N 0.513 121.711 121.223 -0.042 0.000 2.056 118 L HA 0.017 4.359 4.340 0.004 0.000 0.207 118 L C 2.872 179.619 176.870 -0.204 0.000 1.078 118 L CA 1.169 56.035 54.840 0.043 0.000 0.749 118 L CB -0.474 41.769 42.059 0.307 0.000 0.901 118 L HN 0.113 nan 8.230 nan 0.000 0.433 119 R N 0.271 120.529 120.500 -0.404 0.000 2.120 119 R HA -0.170 4.173 4.340 0.004 0.000 0.234 119 R C 2.454 178.421 176.300 -0.554 0.000 1.123 119 R CA 1.242 56.793 56.100 -0.917 0.000 0.975 119 R CB -0.039 29.935 30.300 -0.542 0.000 0.866 119 R HN 0.251 nan 8.270 nan 0.000 0.446 120 R N 0.249 120.549 120.500 -0.333 0.000 2.057 120 R HA -0.044 4.298 4.340 0.004 0.000 0.229 120 R C 2.314 178.453 176.300 -0.268 0.000 1.136 120 R CA 1.152 57.108 56.100 -0.239 0.000 0.952 120 R CB -0.196 30.004 30.300 -0.168 0.000 0.848 120 R HN 0.213 nan 8.270 nan 0.000 0.430 121 L N -0.605 120.372 121.223 -0.410 0.000 2.093 121 L HA -0.151 4.191 4.340 0.004 0.000 0.208 121 L C 1.282 177.783 176.870 -0.614 0.000 1.085 121 L CA 1.207 55.666 54.840 -0.634 0.000 0.755 121 L CB -0.075 41.263 42.059 -1.202 0.000 0.904 121 L HN 0.299 nan 8.230 nan 0.000 0.435 122 Y N -1.582 118.649 120.300 -0.116 0.000 2.471 122 Y HA 0.371 4.923 4.550 0.003 0.000 0.249 122 Y C 1.080 177.018 175.900 0.064 0.000 1.116 122 Y CA -0.755 57.343 58.100 -0.003 0.000 1.240 122 Y CB 0.114 38.614 38.460 0.066 0.000 1.251 122 Y HN -0.108 nan 8.280 nan 0.000 0.527 123 G N 0.297 109.013 108.800 -0.140 0.000 2.372 123 G HA2 0.403 4.365 3.960 0.004 0.000 0.323 123 G HA3 0.403 4.365 3.960 0.004 0.000 0.323 123 G C -0.003 174.868 174.900 -0.048 0.000 1.152 123 G CA -0.336 44.682 45.100 -0.137 0.000 0.906 123 G HN 0.078 nan 8.290 nan 0.000 0.460 124 S N 0.000 115.735 115.700 0.058 0.000 2.498 124 S HA 0.000 4.472 4.470 0.004 0.000 0.327 124 S CA 0.000 58.224 58.200 0.041 0.000 1.107 124 S CB 0.000 63.237 63.200 0.062 0.000 0.593 124 S HN 0.000 nan 8.310 nan 0.000 0.517