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 3gqr_1_F DATA FIRST_RESID 2 DATA SEQUENCE FLTAEEKGLV NGLWGKVNVD EVGGEALGRL LVVYPWTQRF FESFGDLSSA DATA SEQUENCE DAIMSNAKVK AHGKKVLNSF SDGLKNIDDL KGAFAKLSEL HCDKLHVDPE DATA SEQUENCE NFRLLGNVLV CVLAHHFGHD FNPQVQAAFQ KVVAGVANAL AHKYH 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 F HA 0.000 nan 4.527 nan 0.000 0.279 2 F C 0.000 175.765 175.800 -0.058 0.000 0.967 2 F CA 0.000 57.971 58.000 -0.048 0.000 1.383 2 F CB 0.000 38.977 39.000 -0.038 0.000 1.145 3 L N 5.679 126.754 121.223 -0.246 0.000 2.476 3 L HA 0.431 4.771 4.340 -0.000 0.000 0.269 3 L C 0.016 176.734 176.870 -0.253 0.000 0.965 3 L CA -0.660 54.090 54.840 -0.151 0.000 0.845 3 L CB 2.593 44.581 42.059 -0.120 0.000 1.259 3 L HN 0.731 nan 8.230 nan 0.000 0.403 4 T N -0.576 113.891 114.554 -0.145 0.000 2.754 4 T HA 0.341 4.691 4.350 -0.000 0.000 0.286 4 T C 1.272 175.914 174.700 -0.096 0.000 0.997 4 T CA 0.203 62.230 62.100 -0.122 0.000 0.982 4 T CB 1.520 70.373 68.868 -0.026 0.000 1.027 4 T HN 0.622 nan 8.240 nan 0.000 0.529 5 A N -0.352 122.421 122.820 -0.077 0.000 1.930 5 A HA -0.027 4.292 4.320 -0.000 0.000 0.217 5 A C 2.332 179.888 177.584 -0.046 0.000 1.175 5 A CA 1.683 53.684 52.037 -0.060 0.000 0.627 5 A CB -1.097 17.874 19.000 -0.048 0.000 0.815 5 A HN 1.032 nan 8.150 nan 0.000 0.443 6 E N 0.097 120.276 120.200 -0.036 0.000 2.031 6 E HA -0.243 4.107 4.350 -0.000 0.000 0.193 6 E C 1.817 178.393 176.600 -0.039 0.000 0.994 6 E CA 1.523 57.906 56.400 -0.028 0.000 0.800 6 E CB -0.189 29.501 29.700 -0.016 0.000 0.752 6 E HN 0.728 nan 8.360 nan 0.000 0.447 7 E N 0.321 120.495 120.200 -0.043 0.000 2.265 7 E HA -0.182 4.168 4.350 -0.000 0.000 0.196 7 E C 2.016 178.554 176.600 -0.103 0.000 0.996 7 E CA 0.788 57.148 56.400 -0.066 0.000 0.832 7 E CB 0.003 29.679 29.700 -0.041 0.000 0.756 7 E HN 0.158 nan 8.360 nan 0.000 0.491 8 K N 0.376 120.722 120.400 -0.089 0.000 2.062 8 K HA -0.081 4.239 4.320 -0.000 0.000 0.205 8 K C 2.126 178.682 176.600 -0.072 0.000 1.051 8 K CA 1.268 57.498 56.287 -0.095 0.000 0.941 8 K CB -0.101 32.350 32.500 -0.082 0.000 0.719 8 K HN 0.146 nan 8.250 nan 0.000 0.440 9 G N 1.263 110.034 108.800 -0.048 0.000 2.394 9 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.215 9 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.215 9 G C 1.473 176.364 174.900 -0.016 0.000 1.165 9 G CA 0.456 45.543 45.100 -0.022 0.000 0.784 9 G HN 0.189 nan 8.290 nan 0.000 0.535 10 L N 0.197 121.398 121.223 -0.036 0.000 2.083 10 L HA -0.081 4.259 4.340 -0.000 0.000 0.209 10 L C 2.852 179.704 176.870 -0.031 0.000 1.083 10 L CA 0.475 55.299 54.840 -0.028 0.000 0.752 10 L CB -0.394 41.637 42.059 -0.047 0.000 0.899 10 L HN 0.110 nan 8.230 nan 0.000 0.433 11 V N -0.535 119.294 119.914 -0.142 0.000 2.331 11 V HA -0.118 4.002 4.120 -0.000 0.000 0.242 11 V C 2.000 178.084 176.094 -0.017 0.000 1.034 11 V CA 1.409 63.530 62.300 -0.299 0.000 1.027 11 V CB -0.452 31.051 31.823 -0.535 0.000 0.667 11 V HN 0.418 nan 8.190 nan 0.000 0.457 12 N N 0.860 119.560 118.700 0.001 0.000 2.396 12 N HA -0.060 4.679 4.740 -0.000 0.000 0.180 12 N C 1.725 177.331 175.510 0.159 0.000 1.028 12 N CA 1.268 54.384 53.050 0.109 0.000 0.893 12 N CB -0.312 38.203 38.487 0.047 0.000 0.967 12 N HN 0.518 nan 8.380 nan 0.000 0.440 13 G N 1.203 110.069 108.800 0.110 0.000 2.464 13 G HA2 -0.162 3.797 3.960 -0.000 0.000 0.214 13 G HA3 -0.162 3.797 3.960 -0.000 0.000 0.214 13 G C 1.492 176.472 174.900 0.134 0.000 1.218 13 G CA 0.130 45.291 45.100 0.102 0.000 0.794 13 G HN 0.272 nan 8.290 nan 0.000 0.542 14 L N -0.684 120.623 121.223 0.140 0.000 2.353 14 L HA 0.080 4.420 4.340 -0.000 0.000 0.220 14 L C 2.363 179.395 176.870 0.271 0.000 1.133 14 L CA 0.664 55.554 54.840 0.084 0.000 0.798 14 L CB -0.057 42.050 42.059 0.080 0.000 0.922 14 L HN 0.484 nan 8.230 nan 0.000 0.445 15 W N -0.292 121.100 121.300 0.153 0.000 2.476 15 W HA -0.021 4.639 4.660 -0.000 0.000 0.281 15 W C 1.877 178.482 176.519 0.143 0.000 1.230 15 W CA 0.817 58.273 57.345 0.185 0.000 1.287 15 W CB -0.025 29.544 29.460 0.182 0.000 1.108 15 W HN 0.299 nan 8.180 nan 0.000 0.567 16 G N 0.700 109.622 108.800 0.204 0.000 2.586 16 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.215 16 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.215 16 G C 1.116 176.054 174.900 0.063 0.000 1.128 16 G CA 0.422 45.585 45.100 0.104 0.000 0.774 16 G HN 0.247 nan 8.290 nan 0.000 0.543 17 K N -0.088 120.365 120.400 0.088 0.000 2.514 17 K HA 0.345 4.665 4.320 -0.000 0.000 0.207 17 K C -0.569 176.109 176.600 0.131 0.000 1.035 17 K CA -0.255 56.136 56.287 0.173 0.000 1.113 17 K CB 1.673 34.421 32.500 0.412 0.000 0.846 17 K HN 0.071 nan 8.250 nan 0.000 0.491 18 V N 2.121 121.982 119.914 -0.089 0.000 2.459 18 V HA 0.113 4.233 4.120 -0.000 0.000 0.295 18 V C -0.162 175.823 176.094 -0.183 0.000 1.029 18 V CA -1.094 61.082 62.300 -0.206 0.000 0.874 18 V CB 1.531 32.960 31.823 -0.656 0.000 0.985 18 V HN 0.321 nan 8.190 nan 0.000 0.438 19 N N 4.112 122.747 118.700 -0.109 0.000 2.421 19 N HA 0.015 4.755 4.740 -0.000 0.000 0.260 19 N C 1.284 176.743 175.510 -0.085 0.000 1.173 19 N CA 0.022 53.023 53.050 -0.082 0.000 0.960 19 N CB 1.605 40.057 38.487 -0.058 0.000 1.273 19 N HN 0.653 nan 8.380 nan 0.000 0.497 20 V N 1.249 121.111 119.914 -0.087 0.000 2.439 20 V HA -0.246 3.874 4.120 -0.000 0.000 0.253 20 V C 1.473 177.554 176.094 -0.021 0.000 1.074 20 V CA 1.700 63.968 62.300 -0.054 0.000 1.076 20 V CB -0.308 31.506 31.823 -0.015 0.000 0.664 20 V HN 0.505 nan 8.190 nan 0.000 0.461 21 D N -0.300 120.087 120.400 -0.020 0.000 2.117 21 D HA -0.157 4.483 4.640 -0.000 0.000 0.198 21 D C 2.155 178.449 176.300 -0.010 0.000 0.982 21 D CA 1.726 55.720 54.000 -0.011 0.000 0.828 21 D CB 0.077 40.868 40.800 -0.014 0.000 0.967 21 D HN 0.639 nan 8.370 nan 0.000 0.464 22 E N 0.912 121.104 120.200 -0.013 0.000 2.045 22 E HA -0.068 4.282 4.350 -0.000 0.000 0.190 22 E C 2.478 179.088 176.600 0.016 0.000 0.968 22 E CA 0.215 56.617 56.400 0.003 0.000 0.813 22 E CB 0.137 29.839 29.700 0.003 0.000 0.780 22 E HN -0.051 nan 8.360 nan 0.000 0.455 23 V N 1.265 121.187 119.914 0.014 0.000 2.324 23 V HA -0.279 3.840 4.120 -0.000 0.000 0.250 23 V C 2.509 178.570 176.094 -0.055 0.000 1.060 23 V CA 2.136 64.416 62.300 -0.033 0.000 1.042 23 V CB -1.155 30.607 31.823 -0.102 0.000 0.650 23 V HN 0.432 nan 8.190 nan 0.000 0.450 24 G N -0.246 108.537 108.800 -0.028 0.000 2.440 24 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.218 24 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.218 24 G C 1.599 176.490 174.900 -0.015 0.000 1.154 24 G CA 1.024 46.116 45.100 -0.013 0.000 0.767 24 G HN 0.605 nan 8.290 nan 0.000 0.552 25 G N 0.214 109.009 108.800 -0.009 0.000 2.414 25 G HA2 -0.122 3.838 3.960 -0.000 0.000 0.215 25 G HA3 -0.122 3.838 3.960 -0.000 0.000 0.215 25 G C 1.617 176.504 174.900 -0.021 0.000 1.188 25 G CA 1.023 46.121 45.100 -0.004 0.000 0.783 25 G HN 0.435 nan 8.290 nan 0.000 0.537 26 E N 0.550 120.731 120.200 -0.032 0.000 2.031 26 E HA -0.123 4.227 4.350 -0.000 0.000 0.193 26 E C 3.003 179.553 176.600 -0.083 0.000 0.994 26 E CA 1.010 57.376 56.400 -0.058 0.000 0.800 26 E CB -0.263 29.403 29.700 -0.056 0.000 0.752 26 E HN 0.340 nan 8.360 nan 0.000 0.447 27 A N 1.340 124.105 122.820 -0.093 0.000 1.978 27 A HA -0.157 4.163 4.320 -0.000 0.000 0.220 27 A C 2.115 179.667 177.584 -0.052 0.000 1.170 27 A CA 0.932 52.914 52.037 -0.092 0.000 0.636 27 A CB -0.358 18.576 19.000 -0.111 0.000 0.810 27 A HN 0.197 nan 8.150 nan 0.000 0.448 28 L N -0.816 120.384 121.223 -0.038 0.000 2.270 28 L HA 0.014 4.353 4.340 -0.000 0.000 0.210 28 L C 2.380 179.207 176.870 -0.072 0.000 1.104 28 L CA 1.753 56.576 54.840 -0.029 0.000 0.804 28 L CB -1.479 40.588 42.059 0.013 0.000 0.937 28 L HN 0.422 nan 8.230 nan 0.000 0.450 29 G N -0.224 108.539 108.800 -0.062 0.000 2.414 29 G HA2 -0.241 3.718 3.960 -0.000 0.000 0.215 29 G HA3 -0.241 3.718 3.960 -0.000 0.000 0.215 29 G C 1.686 176.538 174.900 -0.080 0.000 1.188 29 G CA 0.303 45.361 45.100 -0.070 0.000 0.783 29 G HN 0.286 nan 8.290 nan 0.000 0.537 30 R N -0.393 120.059 120.500 -0.080 0.000 2.127 30 R HA -0.006 4.334 4.340 -0.000 0.000 0.238 30 R C 2.479 178.740 176.300 -0.065 0.000 1.134 30 R CA 0.973 57.020 56.100 -0.090 0.000 0.975 30 R CB -0.523 29.715 30.300 -0.102 0.000 0.865 30 R HN 0.359 nan 8.270 nan 0.000 0.447 31 L N 1.061 122.275 121.223 -0.015 0.000 1.990 31 L HA -0.197 4.143 4.340 -0.000 0.000 0.213 31 L C 1.862 178.724 176.870 -0.014 0.000 1.072 31 L CA 1.800 56.679 54.840 0.065 0.000 0.755 31 L CB -0.275 41.805 42.059 0.035 0.000 0.889 31 L HN 0.118 nan 8.230 nan 0.000 0.432 32 L N -1.768 119.405 121.223 -0.084 0.000 2.376 32 L HA -0.106 4.234 4.340 -0.000 0.000 0.219 32 L C 2.047 178.850 176.870 -0.111 0.000 1.133 32 L CA 0.256 55.031 54.840 -0.109 0.000 0.816 32 L CB -0.323 41.658 42.059 -0.130 0.000 0.933 32 L HN 0.142 nan 8.230 nan 0.000 0.449 33 V N -1.773 118.069 119.914 -0.120 0.000 2.374 33 V HA -0.104 4.016 4.120 -0.000 0.000 0.241 33 V C 2.187 178.162 176.094 -0.197 0.000 1.034 33 V CA 1.021 63.245 62.300 -0.127 0.000 1.037 33 V CB 0.084 31.841 31.823 -0.110 0.000 0.682 33 V HN 0.134 nan 8.190 nan 0.000 0.463 34 V N -1.271 118.460 119.914 -0.306 0.000 2.548 34 V HA -0.102 4.017 4.120 -0.000 0.000 0.249 34 V C 0.638 176.252 176.094 -0.800 0.000 1.055 34 V CA 1.320 63.266 62.300 -0.590 0.000 1.065 34 V CB -0.693 30.640 31.823 -0.815 0.000 0.681 34 V HN 0.629 nan 8.190 nan 0.000 0.462 35 Y N 0.117 120.212 120.300 -0.340 0.000 2.705 35 Y HA 0.398 4.948 4.550 -0.000 0.000 0.355 35 Y C -1.834 173.577 175.900 -0.815 0.000 1.039 35 Y CA -2.585 55.012 58.100 -0.838 0.000 1.233 35 Y CB 0.755 38.558 38.460 -1.094 0.000 1.103 35 Y HN 0.067 nan 8.280 nan 0.000 0.624 36 P HA -0.150 nan 4.420 nan 0.000 0.226 36 P C 1.075 178.404 177.300 0.048 0.000 1.153 36 P CA 1.221 64.281 63.100 -0.067 0.000 0.777 36 P CB -0.024 31.706 31.700 0.051 0.000 0.794 37 W N 1.164 122.553 121.300 0.149 0.000 2.465 37 W HA -0.077 4.583 4.660 -0.000 0.000 0.268 37 W C 1.589 178.242 176.519 0.222 0.000 1.242 37 W CA 1.504 58.935 57.345 0.144 0.000 1.248 37 W CB -2.368 27.171 29.460 0.132 0.000 1.118 37 W HN -0.061 nan 8.180 nan 0.000 0.587 38 T N -1.580 112.927 114.554 -0.079 0.000 3.072 38 T HA -0.123 4.227 4.350 -0.000 0.000 0.266 38 T C 1.502 176.433 174.700 0.386 0.000 1.127 38 T CA 1.373 63.590 62.100 0.195 0.000 1.107 38 T CB -0.465 68.383 68.868 -0.033 0.000 0.910 38 T HN 0.472 nan 8.240 nan 0.000 0.513 39 Q N 0.710 120.642 119.800 0.219 0.000 2.167 39 Q HA 0.040 4.380 4.340 -0.000 0.000 0.202 39 Q C 2.527 178.618 176.000 0.152 0.000 0.970 39 Q CA 0.858 56.784 55.803 0.206 0.000 0.855 39 Q CB -0.216 28.583 28.738 0.102 0.000 0.911 39 Q HN 0.554 nan 8.270 nan 0.000 0.438 40 R N -0.224 120.319 120.500 0.072 0.000 2.211 40 R HA -0.145 4.195 4.340 -0.000 0.000 0.240 40 R C 1.189 177.296 176.300 -0.322 0.000 1.144 40 R CA 1.087 57.098 56.100 -0.148 0.000 0.992 40 R CB -0.110 30.027 30.300 -0.271 0.000 0.869 40 R HN 0.270 nan 8.270 nan 0.000 0.462 41 F N -2.012 117.881 119.950 -0.095 0.000 2.746 41 F HA 0.133 4.660 4.527 -0.000 0.000 0.297 41 F C 0.775 176.174 175.800 -0.668 0.000 1.113 41 F CA 0.197 57.988 58.000 -0.348 0.000 1.367 41 F CB 0.426 39.162 39.000 -0.440 0.000 1.111 41 F HN -0.143 nan 8.300 nan 0.000 0.590 42 F N -0.286 119.599 119.950 -0.110 0.000 2.791 42 F HA 0.228 4.755 4.527 -0.000 0.000 0.308 42 F C 1.494 177.189 175.800 -0.175 0.000 1.138 42 F CA -0.489 57.276 58.000 -0.392 0.000 1.294 42 F CB -0.491 38.096 39.000 -0.687 0.000 0.975 42 F HN -0.074 nan 8.300 nan 0.000 0.512 43 E N 0.248 120.468 120.200 0.033 0.000 2.273 43 E HA -0.216 4.133 4.350 -0.000 0.000 0.198 43 E C 2.129 178.802 176.600 0.122 0.000 1.002 43 E CA 1.597 58.035 56.400 0.065 0.000 0.828 43 E CB 0.032 29.740 29.700 0.013 0.000 0.747 43 E HN 0.412 nan 8.360 nan 0.000 0.491 44 S N -0.546 115.261 115.700 0.179 0.000 2.528 44 S HA -0.007 4.462 4.470 -0.000 0.000 0.219 44 S C 1.468 176.295 174.600 0.379 0.000 0.985 44 S CA -0.073 58.272 58.200 0.241 0.000 0.914 44 S CB -0.093 63.244 63.200 0.229 0.000 0.776 44 S HN 0.087 nan 8.310 nan 0.000 0.526 45 F N 2.723 122.734 119.950 0.101 0.000 2.502 45 F HA 0.331 4.858 4.527 -0.000 0.000 0.298 45 F C 2.192 178.024 175.800 0.052 0.000 1.111 45 F CA -0.032 58.019 58.000 0.085 0.000 1.445 45 F CB -0.739 38.324 39.000 0.104 0.000 1.081 45 F HN 0.494 nan 8.300 nan 0.000 0.558 46 G N -0.358 108.577 108.800 0.225 0.000 4.045 46 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.261 46 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.261 46 G C -0.339 174.620 174.900 0.098 0.000 1.772 46 G CA -0.021 45.152 45.100 0.122 0.000 1.264 46 G HN 0.206 nan 8.290 nan 0.000 0.609 47 D N 1.822 122.271 120.400 0.082 0.000 2.479 47 D HA 0.581 5.220 4.640 -0.000 0.000 0.218 47 D C 1.009 177.346 176.300 0.062 0.000 1.131 47 D CA -0.324 53.711 54.000 0.059 0.000 0.916 47 D CB 0.310 41.133 40.800 0.037 0.000 1.022 47 D HN 0.164 nan 8.370 nan 0.000 0.515 48 L N 2.495 123.755 121.223 0.062 0.000 3.069 48 L HA 0.070 4.410 4.340 -0.000 0.000 0.271 48 L C 1.564 178.453 176.870 0.031 0.000 1.201 48 L CA 0.274 55.144 54.840 0.050 0.000 1.015 48 L CB 0.084 42.182 42.059 0.065 0.000 1.371 48 L HN 0.334 nan 8.230 nan 0.000 0.574 49 S N -1.373 114.345 115.700 0.029 0.000 2.603 49 S HA 0.046 4.516 4.470 -0.000 0.000 0.220 49 S C 0.809 175.417 174.600 0.014 0.000 0.967 49 S CA 0.011 58.225 58.200 0.023 0.000 0.920 49 S CB -0.088 63.126 63.200 0.024 0.000 0.773 49 S HN 0.414 nan 8.310 nan 0.000 0.529 50 S N -0.976 114.730 115.700 0.009 0.000 2.564 50 S HA 0.816 5.285 4.470 -0.000 0.000 0.274 50 S C 0.748 175.343 174.600 -0.007 0.000 1.124 50 S CA -0.446 57.755 58.200 0.001 0.000 0.869 50 S CB 1.287 64.487 63.200 0.001 0.000 1.105 50 S HN 0.288 nan 8.310 nan 0.000 0.472 51 A N 1.309 124.119 122.820 -0.016 0.000 1.908 51 A HA -0.090 4.230 4.320 -0.000 0.000 0.218 51 A C 1.658 179.227 177.584 -0.024 0.000 1.181 51 A CA 2.006 54.027 52.037 -0.027 0.000 0.627 51 A CB -1.034 17.946 19.000 -0.034 0.000 0.818 51 A HN 0.877 nan 8.150 nan 0.000 0.445 52 D N -0.081 120.309 120.400 -0.017 0.000 2.117 52 D HA -0.017 4.622 4.640 -0.000 0.000 0.198 52 D C 2.318 178.611 176.300 -0.011 0.000 0.982 52 D CA 1.368 55.359 54.000 -0.015 0.000 0.828 52 D CB -0.486 40.307 40.800 -0.012 0.000 0.967 52 D HN 0.406 nan 8.370 nan 0.000 0.464 53 A N 1.304 124.121 122.820 -0.005 0.000 1.903 53 A HA -0.215 4.105 4.320 -0.000 0.000 0.219 53 A C 2.381 179.967 177.584 0.004 0.000 1.191 53 A CA 1.372 53.410 52.037 0.002 0.000 0.638 53 A CB -0.903 18.103 19.000 0.010 0.000 0.823 53 A HN 0.240 nan 8.150 nan 0.000 0.451 54 I N -1.001 119.568 120.570 -0.001 0.000 2.226 54 I HA -0.257 3.913 4.170 -0.000 0.000 0.245 54 I C 2.272 178.382 176.117 -0.013 0.000 1.100 54 I CA 1.177 62.474 61.300 -0.004 0.000 1.374 54 I CB -0.417 37.569 38.000 -0.024 0.000 1.057 54 I HN 0.231 nan 8.210 nan 0.000 0.413 55 M N 0.360 119.948 119.600 -0.021 0.000 2.476 55 M HA -0.046 4.434 4.480 -0.000 0.000 0.262 55 M C 1.830 178.118 176.300 -0.019 0.000 1.079 55 M CA 1.183 56.467 55.300 -0.027 0.000 1.104 55 M CB -1.158 31.422 32.600 -0.035 0.000 1.409 55 M HN 0.364 nan 8.290 nan 0.000 0.467 56 S N -2.015 113.677 115.700 -0.013 0.000 2.730 56 S HA 0.176 4.645 4.470 -0.000 0.000 0.244 56 S C 0.428 175.022 174.600 -0.010 0.000 1.022 56 S CA -0.693 57.500 58.200 -0.012 0.000 1.014 56 S CB -0.063 63.130 63.200 -0.013 0.000 0.963 56 S HN 0.318 nan 8.310 nan 0.000 0.540 57 N N 2.146 120.844 118.700 -0.003 0.000 2.447 57 N HA 0.190 4.929 4.740 -0.000 0.000 0.263 57 N C 1.333 176.830 175.510 -0.020 0.000 1.226 57 N CA 0.693 53.743 53.050 -0.000 0.000 0.906 57 N CB 1.267 39.771 38.487 0.029 0.000 1.060 57 N HN 0.399 nan 8.380 nan 0.000 0.468 58 A N 5.802 128.599 122.820 -0.039 0.000 1.908 58 A HA -0.151 4.169 4.320 -0.000 0.000 0.218 58 A C 2.005 179.522 177.584 -0.113 0.000 1.181 58 A CA 1.201 53.202 52.037 -0.061 0.000 0.627 58 A CB -0.147 18.818 19.000 -0.058 0.000 0.818 58 A HN 0.701 nan 8.150 nan 0.000 0.445 59 K N -0.362 119.917 120.400 -0.202 0.000 2.097 59 K HA -0.042 4.278 4.320 -0.000 0.000 0.205 59 K C 1.983 178.366 176.600 -0.360 0.000 1.050 59 K CA 1.320 57.311 56.287 -0.495 0.000 0.938 59 K CB -0.561 31.393 32.500 -0.909 0.000 0.718 59 K HN 0.388 nan 8.250 nan 0.000 0.442 60 V N 1.672 121.561 119.914 -0.042 0.000 2.346 60 V HA -0.156 3.964 4.120 -0.000 0.000 0.244 60 V C 2.215 178.365 176.094 0.094 0.000 1.037 60 V CA 1.395 63.787 62.300 0.154 0.000 1.029 60 V CB -0.324 31.564 31.823 0.109 0.000 0.663 60 V HN 0.270 nan 8.190 nan 0.000 0.454 61 K N 0.369 120.786 120.400 0.028 0.000 2.103 61 K HA -0.184 4.136 4.320 -0.000 0.000 0.207 61 K C 2.213 178.828 176.600 0.025 0.000 1.048 61 K CA 1.606 57.902 56.287 0.016 0.000 0.930 61 K CB -0.326 32.172 32.500 -0.004 0.000 0.716 61 K HN 0.497 nan 8.250 nan 0.000 0.444 62 A N 0.657 123.491 122.820 0.023 0.000 1.855 62 A HA -0.171 4.149 4.320 -0.000 0.000 0.213 62 A C 1.965 179.606 177.584 0.094 0.000 1.195 62 A CA 1.539 53.596 52.037 0.034 0.000 0.610 62 A CB -0.766 18.232 19.000 -0.003 0.000 0.837 62 A HN 0.400 nan 8.150 nan 0.000 0.444 63 H N -0.118 118.998 119.070 0.076 0.000 2.422 63 H HA -0.031 4.525 4.556 -0.000 0.000 0.298 63 H C 1.988 177.418 175.328 0.170 0.000 1.098 63 H CA 1.821 57.984 56.048 0.192 0.000 1.315 63 H CB -0.467 29.553 29.762 0.430 0.000 1.382 63 H HN 0.346 nan 8.280 nan 0.000 0.523 64 G N 0.270 109.084 108.800 0.023 0.000 2.448 64 G HA2 -0.231 3.728 3.960 -0.000 0.000 0.219 64 G HA3 -0.231 3.728 3.960 -0.000 0.000 0.219 64 G C 1.630 176.515 174.900 -0.025 0.000 1.127 64 G CA 0.590 45.668 45.100 -0.037 0.000 0.766 64 G HN 0.387 nan 8.290 nan 0.000 0.552 65 K N 0.419 120.821 120.400 0.002 0.000 2.009 65 K HA -0.099 4.221 4.320 -0.000 0.000 0.210 65 K C 2.572 179.189 176.600 0.028 0.000 1.049 65 K CA 1.560 57.859 56.287 0.020 0.000 0.929 65 K CB -0.144 32.371 32.500 0.026 0.000 0.714 65 K HN 0.201 nan 8.250 nan 0.000 0.440 66 K N 0.351 120.755 120.400 0.007 0.000 2.148 66 K HA -0.083 4.237 4.320 -0.000 0.000 0.204 66 K C 2.005 178.616 176.600 0.019 0.000 1.050 66 K CA 0.907 57.208 56.287 0.023 0.000 0.942 66 K CB -0.024 32.503 32.500 0.044 0.000 0.724 66 K HN -0.062 nan 8.250 nan 0.000 0.446 67 V N 1.404 121.274 119.914 -0.074 0.000 2.358 67 V HA -0.195 3.925 4.120 -0.000 0.000 0.246 67 V C 2.065 178.259 176.094 0.166 0.000 1.047 67 V CA 1.411 63.718 62.300 0.010 0.000 1.035 67 V CB -0.211 31.561 31.823 -0.084 0.000 0.658 67 V HN 0.270 nan 8.190 nan 0.000 0.452 68 L N -0.165 121.146 121.223 0.146 0.000 2.240 68 L HA -0.053 4.287 4.340 -0.000 0.000 0.211 68 L C 2.118 179.177 176.870 0.316 0.000 1.106 68 L CA 1.242 56.234 54.840 0.254 0.000 0.793 68 L CB -0.383 41.775 42.059 0.165 0.000 0.927 68 L HN 0.319 nan 8.230 nan 0.000 0.446 69 N N -0.412 118.409 118.700 0.203 0.000 2.061 69 N HA -0.244 4.495 4.740 -0.000 0.000 0.193 69 N C 2.052 177.674 175.510 0.187 0.000 1.030 69 N CA 1.855 55.011 53.050 0.176 0.000 0.856 69 N CB -0.216 38.335 38.487 0.107 0.000 1.023 69 N HN 0.524 nan 8.380 nan 0.000 0.424 70 S N -1.145 114.671 115.700 0.192 0.000 2.423 70 S HA -0.064 4.406 4.470 -0.000 0.000 0.231 70 S C 1.974 176.710 174.600 0.226 0.000 1.014 70 S CA 0.469 58.760 58.200 0.151 0.000 0.965 70 S CB -0.633 62.694 63.200 0.211 0.000 0.785 70 S HN 0.282 nan 8.310 nan 0.000 0.495 71 F N 2.582 122.671 119.950 0.232 0.000 2.128 71 F HA 0.017 4.544 4.527 -0.000 0.000 0.295 71 F C 2.800 178.659 175.800 0.098 0.000 1.100 71 F CA 1.522 59.645 58.000 0.206 0.000 1.260 71 F CB -0.539 38.580 39.000 0.197 0.000 1.009 71 F HN 0.158 nan 8.300 nan 0.000 0.476 72 S N -0.046 115.938 115.700 0.473 0.000 2.383 72 S HA -0.219 4.251 4.470 -0.000 0.000 0.229 72 S C 1.590 176.294 174.600 0.173 0.000 1.030 72 S CA 1.536 60.011 58.200 0.458 0.000 1.002 72 S CB -0.441 63.105 63.200 0.577 0.000 0.829 72 S HN 0.389 nan 8.310 nan 0.000 0.467 73 D N 1.322 121.777 120.400 0.092 0.000 2.075 73 D HA -0.030 4.610 4.640 -0.000 0.000 0.196 73 D C 2.303 178.524 176.300 -0.131 0.000 0.985 73 D CA 1.403 55.384 54.000 -0.032 0.000 0.834 73 D CB -0.980 39.771 40.800 -0.083 0.000 0.987 73 D HN 0.454 nan 8.370 nan 0.000 0.452 74 G N 0.749 109.408 108.800 -0.236 0.000 2.462 74 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.220 74 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.220 74 G C 1.709 176.518 174.900 -0.152 0.000 1.121 74 G CA 0.339 45.275 45.100 -0.272 0.000 0.758 74 G HN 0.194 nan 8.290 nan 0.000 0.559 75 L N -0.439 120.690 121.223 -0.157 0.000 2.141 75 L HA 0.125 4.465 4.340 -0.000 0.000 0.209 75 L C 2.741 179.531 176.870 -0.133 0.000 1.094 75 L CA 1.522 56.241 54.840 -0.202 0.000 0.763 75 L CB -0.086 41.758 42.059 -0.359 0.000 0.908 75 L HN 0.057 nan 8.230 nan 0.000 0.437 76 K N -0.171 120.181 120.400 -0.080 0.000 2.031 76 K HA 0.035 4.355 4.320 -0.000 0.000 0.205 76 K C 0.875 177.434 176.600 -0.068 0.000 1.049 76 K CA 1.001 57.260 56.287 -0.047 0.000 0.939 76 K CB 0.025 32.518 32.500 -0.011 0.000 0.717 76 K HN 0.258 nan 8.250 nan 0.000 0.438 77 N N 1.321 119.967 118.700 -0.091 0.000 2.802 77 N HA -0.009 4.731 4.740 -0.000 0.000 0.288 77 N C 0.432 175.882 175.510 -0.100 0.000 1.268 77 N CA 0.079 53.071 53.050 -0.096 0.000 1.035 77 N CB 0.416 38.834 38.487 -0.114 0.000 1.353 77 N HN 0.094 nan 8.380 nan 0.000 0.522 78 I N 0.668 121.180 120.570 -0.098 0.000 3.083 78 I HA -0.134 4.036 4.170 -0.000 0.000 0.273 78 I C 0.946 177.012 176.117 -0.085 0.000 1.297 78 I CA 1.097 62.337 61.300 -0.099 0.000 1.452 78 I CB 0.049 37.976 38.000 -0.120 0.000 1.078 78 I HN 0.012 nan 8.210 nan 0.000 0.484 79 D N -0.072 120.279 120.400 -0.081 0.000 2.350 79 D HA 0.009 4.649 4.640 -0.000 0.000 0.213 79 D C 0.261 176.520 176.300 -0.067 0.000 1.031 79 D CA 0.498 54.452 54.000 -0.076 0.000 0.861 79 D CB 0.191 40.944 40.800 -0.077 0.000 0.926 79 D HN 0.349 nan 8.370 nan 0.000 0.520 80 D N 0.165 120.525 120.400 -0.067 0.000 2.772 80 D HA 0.131 4.771 4.640 -0.000 0.000 0.326 80 D C 1.211 177.478 176.300 -0.055 0.000 1.207 80 D CA -0.176 53.785 54.000 -0.064 0.000 0.777 80 D CB -0.032 40.726 40.800 -0.069 0.000 1.169 80 D HN -0.097 nan 8.370 nan 0.000 0.506 81 L N 0.568 121.778 121.223 -0.021 0.000 2.093 81 L HA -0.064 4.276 4.340 -0.000 0.000 0.208 81 L C 2.335 179.280 176.870 0.125 0.000 1.085 81 L CA 0.885 55.776 54.840 0.085 0.000 0.755 81 L CB -0.153 41.949 42.059 0.072 0.000 0.904 81 L HN 0.139 nan 8.230 nan 0.000 0.435 82 K N 0.147 120.545 120.400 -0.002 0.000 2.032 82 K HA -0.230 4.090 4.320 -0.000 0.000 0.218 82 K C 2.070 178.676 176.600 0.010 0.000 1.054 82 K CA 1.832 58.094 56.287 -0.041 0.000 0.941 82 K CB -0.771 31.619 32.500 -0.182 0.000 0.720 82 K HN 0.429 nan 8.250 nan 0.000 0.449 83 G N 0.239 109.019 108.800 -0.034 0.000 2.422 83 G HA2 -0.216 3.743 3.960 -0.000 0.000 0.218 83 G HA3 -0.216 3.743 3.960 -0.000 0.000 0.218 83 G C 1.489 176.327 174.900 -0.103 0.000 1.140 83 G CA 0.852 45.922 45.100 -0.050 0.000 0.775 83 G HN 0.395 nan 8.290 nan 0.000 0.545 84 A N -0.588 122.122 122.820 -0.183 0.000 2.119 84 A HA 0.402 4.722 4.320 -0.000 0.000 0.217 84 A C 1.550 178.699 177.584 -0.725 0.000 1.153 84 A CA 0.735 52.487 52.037 -0.474 0.000 0.692 84 A CB -0.192 18.422 19.000 -0.643 0.000 0.799 84 A HN 0.335 nan 8.150 nan 0.000 0.458 85 F N -2.480 117.428 119.950 -0.069 0.000 2.856 85 F HA 0.377 4.904 4.527 -0.000 0.000 0.338 85 F C 2.132 177.922 175.800 -0.017 0.000 1.100 85 F CA -0.188 57.773 58.000 -0.066 0.000 1.150 85 F CB -0.198 38.726 39.000 -0.125 0.000 1.101 85 F HN 0.150 nan 8.300 nan 0.000 0.548 86 A N 1.086 123.980 122.820 0.124 0.000 1.894 86 A HA -0.351 3.969 4.320 -0.000 0.000 0.220 86 A C 2.339 179.979 177.584 0.094 0.000 1.237 86 A CA 2.635 54.736 52.037 0.107 0.000 0.660 86 A CB -0.752 18.286 19.000 0.064 0.000 0.835 86 A HN 0.347 nan 8.150 nan 0.000 0.461 87 K N -0.608 119.830 120.400 0.064 0.000 2.097 87 K HA -0.023 4.297 4.320 -0.000 0.000 0.205 87 K C 1.970 178.628 176.600 0.096 0.000 1.050 87 K CA 1.260 57.581 56.287 0.058 0.000 0.938 87 K CB -0.276 32.242 32.500 0.029 0.000 0.718 87 K HN 0.524 nan 8.250 nan 0.000 0.442 88 L N 0.399 121.709 121.223 0.145 0.000 2.056 88 L HA -0.146 4.194 4.340 -0.000 0.000 0.207 88 L C 2.672 179.734 176.870 0.320 0.000 1.078 88 L CA 1.173 56.172 54.840 0.265 0.000 0.749 88 L CB -0.566 41.672 42.059 0.299 0.000 0.901 88 L HN 0.233 nan 8.230 nan 0.000 0.433 89 S N -0.035 115.779 115.700 0.190 0.000 2.359 89 S HA -0.241 4.229 4.470 -0.000 0.000 0.224 89 S C 1.887 176.515 174.600 0.047 0.000 1.035 89 S CA 1.702 60.001 58.200 0.166 0.000 1.018 89 S CB -0.139 63.177 63.200 0.192 0.000 0.876 89 S HN 0.444 nan 8.310 nan 0.000 0.448 90 E N 0.068 120.299 120.200 0.052 0.000 2.110 90 E HA -0.122 4.227 4.350 -0.000 0.000 0.193 90 E C 2.050 178.639 176.600 -0.019 0.000 0.988 90 E CA 1.179 57.585 56.400 0.009 0.000 0.804 90 E CB -0.234 29.491 29.700 0.041 0.000 0.745 90 E HN 0.458 nan 8.360 nan 0.000 0.458 91 L N 0.481 121.723 121.223 0.032 0.000 1.961 91 L HA -0.186 4.154 4.340 -0.000 0.000 0.210 91 L C 1.956 178.773 176.870 -0.088 0.000 1.072 91 L CA 2.013 56.838 54.840 -0.026 0.000 0.749 91 L CB -0.426 41.626 42.059 -0.011 0.000 0.889 91 L HN 0.081 nan 8.230 nan 0.000 0.432 92 H N -1.917 117.137 119.070 -0.025 0.000 2.489 92 H HA -0.177 4.379 4.556 -0.000 0.000 0.295 92 H C 2.244 177.549 175.328 -0.038 0.000 1.082 92 H CA 1.514 57.590 56.048 0.046 0.000 1.295 92 H CB -0.529 29.399 29.762 0.277 0.000 1.380 92 H HN 0.550 nan 8.280 nan 0.000 0.548 93 C N 0.094 119.258 119.300 -0.228 0.000 2.668 93 C HA -0.047 4.412 4.460 -0.000 0.000 0.283 93 C C 2.228 177.067 174.990 -0.252 0.000 1.317 93 C CA 0.614 59.330 59.018 -0.503 0.000 1.696 93 C CB -0.318 26.773 27.740 -1.082 0.000 2.138 93 C HN 0.515 nan 8.230 nan 0.000 0.520 94 D N 0.431 120.713 120.400 -0.198 0.000 2.178 94 D HA -0.057 4.583 4.640 -0.000 0.000 0.202 94 D C 2.012 178.164 176.300 -0.246 0.000 0.974 94 D CA 1.309 55.252 54.000 -0.096 0.000 0.841 94 D CB -0.154 40.660 40.800 0.023 0.000 0.953 94 D HN 0.596 nan 8.370 nan 0.000 0.478 95 K N -0.807 119.376 120.400 -0.362 0.000 2.380 95 K HA 0.275 4.595 4.320 -0.000 0.000 0.200 95 K C 2.045 178.333 176.600 -0.519 0.000 1.201 95 K CA -0.013 56.053 56.287 -0.368 0.000 0.916 95 K CB 0.475 32.875 32.500 -0.167 0.000 1.187 95 K HN -0.054 nan 8.250 nan 0.000 0.498 96 L N 0.279 121.261 121.223 -0.401 0.000 2.249 96 L HA 0.102 4.442 4.340 -0.000 0.000 0.207 96 L C -0.165 176.709 176.870 0.007 0.000 1.090 96 L CA 0.257 54.980 54.840 -0.194 0.000 0.802 96 L CB -0.354 41.581 42.059 -0.207 0.000 0.947 96 L HN 0.379 nan 8.230 nan 0.000 0.453 97 H N -1.084 118.078 119.070 0.153 0.000 2.826 97 H HA -0.093 4.463 4.556 -0.000 0.000 0.306 97 H C -0.415 175.079 175.328 0.276 0.000 1.235 97 H CA 0.117 56.293 56.048 0.213 0.000 1.150 97 H CB -2.254 27.625 29.762 0.196 0.000 1.409 97 H HN 0.074 nan 8.280 nan 0.000 0.420 98 V N 1.153 121.215 119.914 0.247 0.000 2.432 98 V HA 0.074 4.193 4.120 -0.000 0.000 0.275 98 V C 1.048 177.145 176.094 0.005 0.000 1.043 98 V CA -0.562 61.741 62.300 0.004 0.000 0.925 98 V CB 1.967 33.743 31.823 -0.078 0.000 0.985 98 V HN 0.251 nan 8.190 nan 0.000 0.466 99 D N 7.135 127.459 120.400 -0.127 0.000 2.382 99 D HA 0.134 4.774 4.640 -0.000 0.000 0.259 99 D C -1.459 174.408 176.300 -0.722 0.000 1.224 99 D CA -1.876 51.948 54.000 -0.292 0.000 0.894 99 D CB 1.766 42.478 40.800 -0.148 0.000 1.127 99 D HN 0.218 nan 8.370 nan 0.000 0.487 100 P HA -0.167 nan 4.420 nan 0.000 0.219 100 P C 0.873 177.657 177.300 -0.859 0.000 1.144 100 P CA 0.899 63.174 63.100 -1.376 0.000 0.806 100 P CB 0.293 31.497 31.700 -0.827 0.000 0.771 101 E N -1.012 118.881 120.200 -0.511 0.000 2.265 101 E HA -0.118 4.231 4.350 -0.000 0.000 0.196 101 E C 1.424 177.883 176.600 -0.236 0.000 0.996 101 E CA 0.670 56.899 56.400 -0.284 0.000 0.832 101 E CB -0.663 28.923 29.700 -0.190 0.000 0.756 101 E HN 0.364 nan 8.360 nan 0.000 0.491 102 N N 0.115 118.618 118.700 -0.329 0.000 2.457 102 N HA -0.056 4.684 4.740 -0.000 0.000 0.180 102 N C 1.367 176.839 175.510 -0.063 0.000 1.050 102 N CA 0.371 53.328 53.050 -0.156 0.000 0.906 102 N CB -0.166 38.262 38.487 -0.098 0.000 0.968 102 N HN 0.128 nan 8.380 nan 0.000 0.445 103 F N 1.687 121.583 119.950 -0.089 0.000 2.234 103 F HA 0.028 4.555 4.527 -0.000 0.000 0.299 103 F C 2.180 177.938 175.800 -0.070 0.000 1.087 103 F CA 0.422 58.367 58.000 -0.091 0.000 1.340 103 F CB -0.728 38.194 39.000 -0.130 0.000 1.031 103 F HN -0.026 nan 8.300 nan 0.000 0.500 104 R N 0.463 121.011 120.500 0.081 0.000 2.103 104 R HA -0.191 4.148 4.340 -0.000 0.000 0.242 104 R C 2.207 178.505 176.300 -0.002 0.000 1.142 104 R CA 1.673 57.791 56.100 0.031 0.000 0.960 104 R CB -0.913 29.381 30.300 -0.010 0.000 0.858 104 R HN 0.315 nan 8.270 nan 0.000 0.439 105 L N 0.182 121.352 121.223 -0.088 0.000 2.017 105 L HA -0.205 4.135 4.340 -0.000 0.000 0.208 105 L C 2.444 179.264 176.870 -0.085 0.000 1.073 105 L CA 0.811 55.502 54.840 -0.249 0.000 0.745 105 L CB -0.554 41.133 42.059 -0.621 0.000 0.894 105 L HN 0.168 nan 8.230 nan 0.000 0.432 106 L N 0.646 121.863 121.223 -0.010 0.000 1.994 106 L HA -0.081 4.259 4.340 -0.000 0.000 0.208 106 L C 2.465 179.350 176.870 0.025 0.000 1.071 106 L CA 2.185 57.047 54.840 0.037 0.000 0.745 106 L CB -1.305 40.805 42.059 0.084 0.000 0.892 106 L HN 0.172 nan 8.230 nan 0.000 0.431 107 G N -1.028 107.807 108.800 0.059 0.000 2.479 107 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.220 107 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.220 107 G C 1.402 176.328 174.900 0.044 0.000 1.115 107 G CA 0.934 46.073 45.100 0.065 0.000 0.757 107 G HN 0.455 nan 8.290 nan 0.000 0.560 108 N N -0.122 118.606 118.700 0.047 0.000 2.336 108 N HA -0.016 4.724 4.740 -0.000 0.000 0.177 108 N C 2.286 177.825 175.510 0.049 0.000 1.018 108 N CA 0.544 53.631 53.050 0.062 0.000 0.878 108 N CB -0.172 38.367 38.487 0.087 0.000 0.997 108 N HN 0.170 nan 8.380 nan 0.000 0.433 109 V N 1.541 121.489 119.914 0.058 0.000 2.427 109 V HA -0.136 3.984 4.120 -0.000 0.000 0.248 109 V C 2.293 178.343 176.094 -0.074 0.000 1.051 109 V CA 0.899 63.212 62.300 0.023 0.000 1.048 109 V CB -0.415 31.449 31.823 0.067 0.000 0.666 109 V HN 0.182 nan 8.190 nan 0.000 0.456 110 L N 0.001 121.166 121.223 -0.097 0.000 2.027 110 L HA -0.076 4.264 4.340 -0.000 0.000 0.206 110 L C 2.330 179.064 176.870 -0.228 0.000 1.074 110 L CA 1.900 56.631 54.840 -0.182 0.000 0.745 110 L CB -0.527 41.379 42.059 -0.254 0.000 0.898 110 L HN 0.115 nan 8.230 nan 0.000 0.433 111 V N -1.150 118.667 119.914 -0.160 0.000 2.490 111 V HA -0.311 3.809 4.120 -0.000 0.000 0.250 111 V C 2.617 178.540 176.094 -0.285 0.000 1.061 111 V CA 1.680 63.864 62.300 -0.192 0.000 1.064 111 V CB -0.691 31.159 31.823 0.045 0.000 0.670 111 V HN 0.642 nan 8.190 nan 0.000 0.461 112 C N -0.896 118.305 119.300 -0.165 0.000 2.462 112 C HA -0.096 4.364 4.460 -0.000 0.000 0.278 112 C C 2.738 177.604 174.990 -0.207 0.000 1.253 112 C CA 0.802 59.735 59.018 -0.142 0.000 1.713 112 C CB -0.714 26.986 27.740 -0.066 0.000 2.049 112 C HN 0.423 nan 8.230 nan 0.000 0.477 113 V N 1.058 120.814 119.914 -0.265 0.000 2.324 113 V HA -0.268 3.852 4.120 -0.000 0.000 0.250 113 V C 2.352 178.135 176.094 -0.519 0.000 1.060 113 V CA 1.934 63.993 62.300 -0.401 0.000 1.042 113 V CB -0.654 30.928 31.823 -0.403 0.000 0.650 113 V HN 0.550 nan 8.190 nan 0.000 0.450 114 L N -0.250 120.678 121.223 -0.492 0.000 1.970 114 L HA -0.210 4.130 4.340 -0.000 0.000 0.212 114 L C 2.719 179.297 176.870 -0.487 0.000 1.071 114 L CA 1.944 56.469 54.840 -0.525 0.000 0.751 114 L CB -0.847 40.717 42.059 -0.825 0.000 0.889 114 L HN 0.385 nan 8.230 nan 0.000 0.432 115 A N -1.352 121.020 122.820 -0.745 0.000 1.972 115 A HA -0.272 4.048 4.320 -0.000 0.000 0.219 115 A C 2.237 179.781 177.584 -0.067 0.000 1.169 115 A CA 1.587 53.357 52.037 -0.445 0.000 0.635 115 A CB -0.905 17.905 19.000 -0.316 0.000 0.810 115 A HN 0.560 nan 8.150 nan 0.000 0.446 116 H N -0.990 117.997 119.070 -0.139 0.000 2.423 116 H HA -0.102 4.454 4.556 -0.000 0.000 0.297 116 H C 1.756 177.141 175.328 0.094 0.000 1.075 116 H CA 1.896 57.934 56.048 -0.016 0.000 1.342 116 H CB -0.183 29.563 29.762 -0.025 0.000 1.395 116 H HN 0.780 nan 8.280 nan 0.000 0.530 117 H N -1.761 117.293 119.070 -0.027 0.000 2.384 117 H HA -0.029 4.527 4.556 -0.000 0.000 0.300 117 H C 1.221 176.376 175.328 -0.288 0.000 1.057 117 H CA 0.672 56.622 56.048 -0.163 0.000 1.370 117 H CB 0.183 29.857 29.762 -0.148 0.000 1.417 117 H HN 0.246 nan 8.280 nan 0.000 0.527 118 F N 0.858 120.834 119.950 0.044 0.000 2.727 118 F HA 0.140 4.666 4.527 -0.000 0.000 0.302 118 F C 1.881 177.730 175.800 0.083 0.000 1.097 118 F CA 0.253 58.287 58.000 0.057 0.000 1.330 118 F CB 0.310 39.360 39.000 0.083 0.000 1.084 118 F HN 0.219 nan 8.300 nan 0.000 0.578 119 G N 1.064 109.965 108.800 0.168 0.000 2.686 119 G HA2 -0.536 3.424 3.960 -0.000 0.000 0.359 119 G HA3 -0.536 3.424 3.960 -0.000 0.000 0.359 119 G C 1.128 176.174 174.900 0.243 0.000 1.222 119 G CA 1.413 46.605 45.100 0.154 0.000 0.956 119 G HN 0.446 nan 8.290 nan 0.000 0.565 120 H N 1.091 120.244 119.070 0.139 0.000 2.387 120 H HA -0.019 4.536 4.556 -0.000 0.000 0.299 120 H C 2.374 177.802 175.328 0.167 0.000 1.099 120 H CA 2.347 58.474 56.048 0.132 0.000 1.315 120 H CB -0.372 29.443 29.762 0.088 0.000 1.380 120 H HN 0.523 nan 8.280 nan 0.000 0.513 121 D N -0.155 120.407 120.400 0.269 0.000 2.133 121 D HA -0.198 4.441 4.640 -0.000 0.000 0.195 121 D C 0.421 176.809 176.300 0.147 0.000 0.997 121 D CA 0.903 55.036 54.000 0.222 0.000 0.840 121 D CB -0.444 40.585 40.800 0.381 0.000 0.947 121 D HN 0.326 nan 8.370 nan 0.000 0.452 122 F N 2.211 122.190 119.950 0.049 0.000 2.677 122 F HA 0.066 4.593 4.527 -0.000 0.000 0.358 122 F C 0.339 176.120 175.800 -0.032 0.000 1.266 122 F CA -0.830 57.174 58.000 0.007 0.000 1.262 122 F CB -1.057 37.966 39.000 0.038 0.000 1.684 122 F HN -0.105 nan 8.300 nan 0.000 0.671 123 N N 2.840 121.429 118.700 -0.185 0.000 2.399 123 N HA 0.206 4.946 4.740 -0.000 0.000 0.250 123 N C -1.991 173.369 175.510 -0.250 0.000 1.272 123 N CA -1.416 51.509 53.050 -0.208 0.000 0.928 123 N CB -0.129 38.248 38.487 -0.183 0.000 1.158 123 N HN 0.014 nan 8.380 nan 0.000 0.463 124 P HA -0.303 nan 4.420 nan 0.000 0.219 124 P C 0.983 178.194 177.300 -0.148 0.000 1.161 124 P CA 2.190 65.213 63.100 -0.128 0.000 0.909 124 P CB -0.060 31.599 31.700 -0.069 0.000 0.793 125 Q N -1.470 118.254 119.800 -0.125 0.000 2.230 125 Q HA -0.035 4.305 4.340 -0.000 0.000 0.202 125 Q C 1.890 177.813 176.000 -0.128 0.000 0.963 125 Q CA 0.989 56.732 55.803 -0.101 0.000 0.866 125 Q CB -1.181 27.519 28.738 -0.064 0.000 0.931 125 Q HN 0.057 nan 8.270 nan 0.000 0.452 126 V N 1.131 120.928 119.914 -0.195 0.000 2.548 126 V HA -0.239 3.881 4.120 -0.000 0.000 0.249 126 V C 2.469 178.337 176.094 -0.376 0.000 1.055 126 V CA 1.958 64.130 62.300 -0.214 0.000 1.065 126 V CB -0.346 31.357 31.823 -0.201 0.000 0.681 126 V HN 0.494 nan 8.190 nan 0.000 0.462 127 Q N -0.006 119.384 119.800 -0.684 0.000 2.020 127 Q HA -0.221 4.119 4.340 -0.000 0.000 0.202 127 Q C 2.323 178.266 176.000 -0.096 0.000 0.982 127 Q CA 2.124 57.562 55.803 -0.608 0.000 0.838 127 Q CB -0.275 28.225 28.738 -0.397 0.000 0.899 127 Q HN 0.608 nan 8.270 nan 0.000 0.423 128 A N 0.902 123.672 122.820 -0.085 0.000 1.908 128 A HA -0.188 4.132 4.320 -0.000 0.000 0.218 128 A C 2.282 179.874 177.584 0.012 0.000 1.181 128 A CA 1.960 53.988 52.037 -0.016 0.000 0.627 128 A CB -0.993 17.988 19.000 -0.032 0.000 0.818 128 A HN 0.579 nan 8.150 nan 0.000 0.445 129 A N -1.134 121.679 122.820 -0.012 0.000 1.865 129 A HA -0.070 4.249 4.320 -0.000 0.000 0.217 129 A C 1.955 179.522 177.584 -0.029 0.000 1.191 129 A CA 1.643 53.655 52.037 -0.041 0.000 0.623 129 A CB -0.847 18.089 19.000 -0.107 0.000 0.826 129 A HN 0.474 nan 8.150 nan 0.000 0.444 130 F N 0.214 120.178 119.950 0.023 0.000 2.269 130 F HA -0.186 4.341 4.527 -0.000 0.000 0.301 130 F C 2.751 178.613 175.800 0.103 0.000 1.082 130 F CA 1.576 59.636 58.000 0.099 0.000 1.360 130 F CB -0.060 39.076 39.000 0.225 0.000 1.041 130 F HN 0.235 nan 8.300 nan 0.000 0.512 131 Q N 0.522 120.465 119.800 0.239 0.000 2.046 131 Q HA -0.161 4.179 4.340 -0.000 0.000 0.200 131 Q C 2.032 178.095 176.000 0.104 0.000 0.975 131 Q CA 1.450 57.349 55.803 0.160 0.000 0.836 131 Q CB -0.514 28.288 28.738 0.107 0.000 0.896 131 Q HN 0.398 nan 8.270 nan 0.000 0.428 132 K N 0.021 120.460 120.400 0.065 0.000 2.439 132 K HA 0.014 4.334 4.320 -0.000 0.000 0.197 132 K C 1.969 178.585 176.600 0.026 0.000 1.041 132 K CA 0.322 56.631 56.287 0.036 0.000 0.970 132 K CB 0.294 32.810 32.500 0.026 0.000 0.773 132 K HN -0.045 nan 8.250 nan 0.000 0.479 133 V N 0.700 120.635 119.914 0.035 0.000 2.500 133 V HA -0.148 3.971 4.120 -0.000 0.000 0.243 133 V C 2.148 178.280 176.094 0.064 0.000 1.039 133 V CA 1.264 63.568 62.300 0.006 0.000 1.053 133 V CB 0.296 32.077 31.823 -0.070 0.000 0.695 133 V HN 0.206 nan 8.190 nan 0.000 0.463 134 V N -0.954 119.075 119.914 0.192 0.000 2.667 134 V HA -0.014 4.105 4.120 -0.000 0.000 0.252 134 V C 2.336 178.484 176.094 0.090 0.000 1.065 134 V CA 1.747 64.195 62.300 0.248 0.000 1.083 134 V CB -1.006 30.994 31.823 0.295 0.000 0.692 134 V HN 0.342 nan 8.190 nan 0.000 0.468 135 A N 1.523 124.375 122.820 0.055 0.000 1.872 135 A HA 0.141 4.461 4.320 -0.000 0.000 0.214 135 A C 2.400 179.967 177.584 -0.028 0.000 1.187 135 A CA 1.672 53.720 52.037 0.018 0.000 0.614 135 A CB -1.490 17.523 19.000 0.022 0.000 0.826 135 A HN 0.668 nan 8.150 nan 0.000 0.442 136 G N -0.520 108.254 108.800 -0.042 0.000 2.442 136 G HA2 -0.122 3.838 3.960 -0.000 0.000 0.219 136 G HA3 -0.122 3.838 3.960 -0.000 0.000 0.219 136 G C 1.494 176.290 174.900 -0.174 0.000 1.141 136 G CA 1.274 46.329 45.100 -0.076 0.000 0.763 136 G HN 0.304 nan 8.290 nan 0.000 0.554 137 V N 1.372 121.113 119.914 -0.288 0.000 2.358 137 V HA -0.100 4.020 4.120 -0.000 0.000 0.246 137 V C 3.309 179.065 176.094 -0.565 0.000 1.047 137 V CA 1.977 63.893 62.300 -0.641 0.000 1.035 137 V CB -0.726 30.550 31.823 -0.912 0.000 0.658 137 V HN 0.471 nan 8.190 nan 0.000 0.452 138 A N 0.295 122.956 122.820 -0.266 0.000 1.933 138 A HA -0.238 4.081 4.320 -0.000 0.000 0.218 138 A C 2.005 179.574 177.584 -0.026 0.000 1.175 138 A CA 2.232 54.209 52.037 -0.100 0.000 0.628 138 A CB -0.721 18.311 19.000 0.053 0.000 0.814 138 A HN 0.608 nan 8.150 nan 0.000 0.444 139 N N 0.360 119.033 118.700 -0.044 0.000 2.142 139 N HA -0.035 4.705 4.740 -0.000 0.000 0.186 139 N C 1.796 177.327 175.510 0.035 0.000 1.023 139 N CA 1.623 54.680 53.050 0.012 0.000 0.852 139 N CB -0.413 38.080 38.487 0.010 0.000 0.998 139 N HN 0.457 nan 8.380 nan 0.000 0.424 140 A N 0.483 123.272 122.820 -0.052 0.000 1.930 140 A HA 0.006 4.326 4.320 -0.000 0.000 0.217 140 A C 2.085 179.695 177.584 0.044 0.000 1.175 140 A CA 0.711 52.751 52.037 0.005 0.000 0.627 140 A CB -0.641 18.367 19.000 0.013 0.000 0.815 140 A HN 0.280 nan 8.150 nan 0.000 0.443 141 L N -1.096 120.034 121.223 -0.154 0.000 2.362 141 L HA -0.105 4.234 4.340 -0.000 0.000 0.219 141 L C 2.473 179.460 176.870 0.195 0.000 1.134 141 L CA 1.056 55.782 54.840 -0.190 0.000 0.807 141 L CB -0.215 41.370 42.059 -0.790 0.000 0.927 141 L HN 0.467 nan 8.230 nan 0.000 0.447 142 A N -2.330 120.650 122.820 0.267 0.000 2.252 142 A HA -0.129 4.190 4.320 -0.000 0.000 0.213 142 A C 1.768 179.567 177.584 0.359 0.000 1.188 142 A CA 0.185 52.421 52.037 0.331 0.000 0.863 142 A CB -0.412 18.651 19.000 0.106 0.000 0.893 142 A HN 0.473 nan 8.150 nan 0.000 0.495 143 H N 0.619 119.810 119.070 0.203 0.000 2.421 143 H HA 0.032 4.587 4.556 -0.000 0.000 0.298 143 H C 1.499 176.938 175.328 0.185 0.000 1.087 143 H CA 1.874 58.014 56.048 0.154 0.000 1.330 143 H CB 0.170 29.992 29.762 0.101 0.000 1.388 143 H HN 0.276 nan 8.280 nan 0.000 0.526 144 K N -0.045 120.502 120.400 0.245 0.000 2.404 144 K HA -0.014 4.306 4.320 -0.000 0.000 0.194 144 K C -0.586 176.125 176.600 0.185 0.000 1.023 144 K CA -0.198 56.188 56.287 0.166 0.000 1.094 144 K CB 0.274 32.868 32.500 0.157 0.000 0.841 144 K HN 0.331 nan 8.250 nan 0.000 0.523 145 Y N 2.112 122.469 120.300 0.095 0.000 2.650 145 Y HA -0.112 4.437 4.550 -0.000 0.000 0.331 145 Y C 0.993 176.918 175.900 0.042 0.000 1.165 145 Y CA 0.203 58.327 58.100 0.040 0.000 1.473 145 Y CB 0.095 38.566 38.460 0.018 0.000 1.224 145 Y HN 0.245 nan 8.280 nan 0.000 0.533 146 H N 0.000 119.117 119.070 0.079 0.000 2.539 146 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 146 H CA 0.000 56.077 56.048 0.049 0.000 1.023 146 H CB 0.000 29.769 29.762 0.011 0.000 1.292 146 H HN 0.000 nan 8.280 nan 0.000 0.496