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 2wh3_1_H DATA FIRST_RESID 1 DATA SEQUENCE MLTDPIADML TRIRNATRVY KESTDVPASR FKEEILRILA REGFIKGYER DATA SEQUENCE VDVDGKPYLR VYLKYGPRRQ GPDPRPEQVI HHIRRISKPG RRVYVGVKEI DATA SEQUENCE PRVRRGLGIA ILSTSKGVLT DREARKLGVG GELICEVW VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.292 176.300 -0.013 0.000 1.140 1 M CA 0.000 55.295 55.300 -0.009 0.000 0.988 1 M CB 0.000 32.596 32.600 -0.007 0.000 1.302 2 L N 2.150 123.364 121.223 -0.015 0.000 3.639 2 L HA -0.244 4.096 4.340 -0.000 0.000 0.648 2 L C 1.298 178.158 176.870 -0.016 0.000 1.130 2 L CA 0.723 55.551 54.840 -0.019 0.000 1.057 2 L CB -1.418 40.626 42.059 -0.026 0.000 1.428 2 L HN 0.734 nan 8.230 nan 0.000 0.829 3 T N -2.937 111.609 114.554 -0.013 0.000 2.737 3 T HA -0.185 4.165 4.350 -0.000 0.000 0.269 3 T C 0.711 175.405 174.700 -0.009 0.000 1.040 3 T CA 1.637 63.730 62.100 -0.011 0.000 1.142 3 T CB 0.184 69.046 68.868 -0.010 0.000 0.861 3 T HN 0.691 nan 8.240 nan 0.000 0.456 4 D N 1.082 121.476 120.400 -0.011 0.000 2.696 4 D HA 0.268 4.908 4.640 -0.000 0.000 0.251 4 D C -2.453 173.840 176.300 -0.012 0.000 1.188 4 D CA -2.128 51.869 54.000 -0.005 0.000 0.876 4 D CB 2.615 43.413 40.800 -0.004 0.000 1.334 4 D HN -0.121 nan 8.370 nan 0.000 0.540 5 P HA -0.030 nan 4.420 nan 0.000 0.213 5 P C 1.674 178.954 177.300 -0.032 0.000 1.170 5 P CA 0.388 63.475 63.100 -0.022 0.000 0.889 5 P CB 0.420 32.115 31.700 -0.007 0.000 0.782 6 I N 0.669 121.233 120.570 -0.009 0.000 2.109 6 I HA -0.360 3.810 4.170 -0.000 0.000 0.233 6 I C 2.422 178.504 176.117 -0.058 0.000 1.005 6 I CA 2.302 63.580 61.300 -0.037 0.000 1.294 6 I CB -1.741 36.262 38.000 0.005 0.000 1.005 6 I HN -0.098 nan 8.210 nan 0.000 0.392 7 A N -0.321 122.474 122.820 -0.042 0.000 1.940 7 A HA -0.392 3.928 4.320 -0.000 0.000 0.221 7 A C 2.078 179.626 177.584 -0.060 0.000 1.190 7 A CA 2.678 54.684 52.037 -0.052 0.000 0.647 7 A CB -1.306 17.672 19.000 -0.036 0.000 0.821 7 A HN 0.613 nan 8.150 nan 0.000 0.457 8 D N -1.020 119.348 120.400 -0.053 0.000 2.092 8 D HA -0.227 4.413 4.640 -0.000 0.000 0.193 8 D C 1.993 178.250 176.300 -0.071 0.000 0.994 8 D CA 1.988 55.954 54.000 -0.057 0.000 0.828 8 D CB -0.257 40.510 40.800 -0.054 0.000 0.963 8 D HN 0.499 nan 8.370 nan 0.000 0.450 9 M N -0.027 119.523 119.600 -0.084 0.000 2.084 9 M HA -0.193 4.287 4.480 -0.000 0.000 0.259 9 M C 2.033 178.272 176.300 -0.103 0.000 1.072 9 M CA 1.631 56.872 55.300 -0.098 0.000 1.107 9 M CB -0.280 32.250 32.600 -0.117 0.000 1.299 9 M HN 0.125 nan 8.290 nan 0.000 0.413 10 L N -0.452 120.703 121.223 -0.114 0.000 1.997 10 L HA -0.269 4.071 4.340 -0.000 0.000 0.216 10 L C 2.432 179.227 176.870 -0.124 0.000 1.074 10 L CA 2.303 57.062 54.840 -0.133 0.000 0.763 10 L CB -2.176 39.798 42.059 -0.141 0.000 0.890 10 L HN 0.455 nan 8.230 nan 0.000 0.434 11 T N -0.751 113.742 114.554 -0.101 0.000 2.674 11 T HA -0.229 4.121 4.350 -0.000 0.000 0.265 11 T C 2.032 176.686 174.700 -0.077 0.000 1.039 11 T CA 1.487 63.535 62.100 -0.087 0.000 1.150 11 T CB -0.312 68.516 68.868 -0.067 0.000 0.864 11 T HN 0.248 nan 8.240 nan 0.000 0.427 12 R N 0.341 120.800 120.500 -0.069 0.000 2.185 12 R HA -0.098 4.242 4.340 -0.000 0.000 0.247 12 R C 2.171 178.437 176.300 -0.056 0.000 1.159 12 R CA 1.204 57.271 56.100 -0.055 0.000 0.988 12 R CB -0.425 29.844 30.300 -0.052 0.000 0.871 12 R HN 0.450 nan 8.270 nan 0.000 0.458 13 I N -0.536 119.989 120.570 -0.075 0.000 2.188 13 I HA -0.215 3.955 4.170 -0.000 0.000 0.237 13 I C 2.661 178.727 176.117 -0.084 0.000 1.073 13 I CA 0.852 62.105 61.300 -0.078 0.000 1.359 13 I CB -0.415 37.523 38.000 -0.104 0.000 1.083 13 I HN 0.157 nan 8.210 nan 0.000 0.412 14 R N 1.276 121.709 120.500 -0.112 0.000 2.153 14 R HA -0.242 4.098 4.340 -0.000 0.000 0.252 14 R C 1.927 178.172 176.300 -0.093 0.000 1.158 14 R CA 2.092 58.120 56.100 -0.120 0.000 0.975 14 R CB -0.328 29.894 30.300 -0.130 0.000 0.871 14 R HN 0.471 nan 8.270 nan 0.000 0.450 15 N N 0.010 118.665 118.700 -0.074 0.000 2.171 15 N HA -0.105 4.635 4.740 -0.000 0.000 0.184 15 N C 1.652 177.128 175.510 -0.055 0.000 1.021 15 N CA 1.304 54.316 53.050 -0.064 0.000 0.854 15 N CB -0.219 38.237 38.487 -0.052 0.000 0.994 15 N HN 0.300 nan 8.380 nan 0.000 0.426 16 A N 1.118 123.918 122.820 -0.032 0.000 1.929 16 A HA -0.113 4.207 4.320 -0.000 0.000 0.216 16 A C 2.460 180.071 177.584 0.044 0.000 1.176 16 A CA 2.052 54.089 52.037 0.001 0.000 0.628 16 A CB -1.037 17.973 19.000 0.017 0.000 0.816 16 A HN 0.493 nan 8.150 nan 0.000 0.444 17 T N -2.224 112.359 114.554 0.048 0.000 2.708 17 T HA -0.184 4.166 4.350 -0.000 0.000 0.266 17 T C 1.932 176.639 174.700 0.011 0.000 1.037 17 T CA 1.495 63.680 62.100 0.143 0.000 1.146 17 T CB -0.370 68.477 68.868 -0.035 0.000 0.865 17 T HN 0.255 nan 8.240 nan 0.000 0.435 18 R N 1.315 121.727 120.500 -0.147 0.000 2.211 18 R HA -0.006 4.334 4.340 -0.000 0.000 0.240 18 R C 2.435 178.412 176.300 -0.537 0.000 1.144 18 R CA 1.218 57.128 56.100 -0.317 0.000 0.992 18 R CB -1.100 29.085 30.300 -0.191 0.000 0.869 18 R HN 0.685 nan 8.270 nan 0.000 0.462 19 V N -4.517 115.189 119.914 -0.347 0.000 3.660 19 V HA 0.167 4.287 4.120 -0.000 0.000 0.276 19 V C -0.520 175.453 176.094 -0.201 0.000 1.317 19 V CA -0.505 61.626 62.300 -0.283 0.000 1.097 19 V CB -0.644 31.111 31.823 -0.113 0.000 0.863 19 V HN 0.339 nan 8.190 nan 0.000 0.438 20 Y N -0.279 120.040 120.300 0.031 0.000 3.004 20 Y HA -0.148 4.402 4.550 0.000 0.000 0.160 20 Y C 0.413 176.128 175.900 -0.307 0.000 1.739 20 Y CA 0.961 58.942 58.100 -0.198 0.000 0.959 20 Y CB -1.896 36.417 38.460 -0.246 0.000 1.460 20 Y HN 0.653 nan 8.280 nan 0.000 0.385 21 K N 0.794 121.186 120.400 -0.014 0.000 2.164 21 K HA 0.417 4.737 4.320 -0.000 0.000 0.258 21 K C 1.143 177.758 176.600 0.024 0.000 0.951 21 K CA -0.306 55.975 56.287 -0.009 0.000 0.844 21 K CB 1.497 34.016 32.500 0.031 0.000 1.099 21 K HN 0.198 nan 8.250 nan 0.000 0.435 22 E N 2.036 122.240 120.200 0.007 0.000 2.054 22 E HA -0.231 4.119 4.350 -0.000 0.000 0.225 22 E C -0.060 176.629 176.600 0.148 0.000 1.048 22 E CA 2.331 58.779 56.400 0.080 0.000 0.899 22 E CB -0.023 29.723 29.700 0.078 0.000 0.801 22 E HN 0.640 nan 8.360 nan 0.000 0.495 23 S N -2.938 112.794 115.700 0.053 0.000 2.732 23 S HA 0.753 5.223 4.470 -0.000 0.000 0.293 23 S C -0.919 173.637 174.600 -0.073 0.000 1.159 23 S CA -0.504 57.646 58.200 -0.084 0.000 0.847 23 S CB 2.137 65.082 63.200 -0.424 0.000 1.169 23 S HN 0.096 nan 8.310 nan 0.000 0.501 24 T N 1.614 116.099 114.554 -0.115 0.000 3.395 24 T HA 0.427 4.777 4.350 -0.000 0.000 0.330 24 T C -1.868 172.808 174.700 -0.041 0.000 1.076 24 T CA -0.575 61.495 62.100 -0.050 0.000 1.070 24 T CB 1.220 70.077 68.868 -0.018 0.000 1.119 24 T HN 0.670 nan 8.240 nan 0.000 0.462 25 D N 1.665 122.081 120.400 0.026 0.000 2.344 25 D HA 0.559 5.199 4.640 -0.000 0.000 0.244 25 D C 0.034 176.434 176.300 0.166 0.000 1.134 25 D CA -0.150 53.934 54.000 0.139 0.000 0.930 25 D CB 1.086 42.036 40.800 0.250 0.000 1.175 25 D HN 0.442 nan 8.370 nan 0.000 0.437 26 V N -1.583 118.381 119.914 0.085 0.000 3.077 26 V HA 0.527 4.647 4.120 -0.000 0.000 0.299 26 V C -3.020 172.837 176.094 -0.394 0.000 1.276 26 V CA -2.257 59.943 62.300 -0.167 0.000 0.993 26 V CB 2.147 33.896 31.823 -0.123 0.000 1.076 26 V HN 0.295 nan 8.190 nan 0.000 0.434 27 P HA 0.250 nan 4.420 nan 0.000 0.267 27 P C -0.393 176.763 177.300 -0.240 0.000 1.195 27 P CA 0.849 63.634 63.100 -0.526 0.000 0.773 27 P CB 0.365 31.834 31.700 -0.385 0.000 0.837 28 A N 1.938 124.670 122.820 -0.146 0.000 2.301 28 A HA 0.566 4.886 4.320 -0.000 0.000 0.298 28 A C -0.006 177.550 177.584 -0.047 0.000 1.185 28 A CA 0.100 52.097 52.037 -0.066 0.000 0.830 28 A CB 0.163 19.160 19.000 -0.006 0.000 1.112 28 A HN 0.394 nan 8.150 nan 0.000 0.508 29 S N 1.402 117.079 115.700 -0.038 0.000 2.626 29 S HA 0.300 4.770 4.470 -0.000 0.000 0.275 29 S C 0.866 175.475 174.600 0.015 0.000 1.175 29 S CA -0.567 57.636 58.200 0.005 0.000 0.982 29 S CB 0.934 64.147 63.200 0.021 0.000 1.093 29 S HN 0.881 nan 8.310 nan 0.000 0.472 30 R N 2.815 123.344 120.500 0.048 0.000 2.133 30 R HA -0.174 4.166 4.340 -0.000 0.000 0.245 30 R C 1.639 177.986 176.300 0.079 0.000 1.137 30 R CA 2.441 58.576 56.100 0.059 0.000 0.947 30 R CB -0.589 29.758 30.300 0.078 0.000 0.865 30 R HN 0.696 nan 8.270 nan 0.000 0.437 31 F N 1.650 121.578 119.950 -0.036 0.000 2.216 31 F HA -0.134 4.393 4.527 0.000 0.000 0.300 31 F C 1.993 177.756 175.800 -0.063 0.000 1.085 31 F CA 1.561 59.539 58.000 -0.037 0.000 1.326 31 F CB -0.086 38.898 39.000 -0.027 0.000 1.027 31 F HN -0.009 nan 8.300 nan 0.000 0.497 32 K N 0.106 120.433 120.400 -0.122 0.000 2.097 32 K HA -0.173 4.147 4.320 -0.000 0.000 0.206 32 K C 1.973 178.388 176.600 -0.309 0.000 1.049 32 K CA 1.848 57.992 56.287 -0.238 0.000 0.933 32 K CB -0.163 32.250 32.500 -0.146 0.000 0.717 32 K HN 0.425 nan 8.250 nan 0.000 0.442 33 E N 0.607 120.643 120.200 -0.274 0.000 2.028 33 E HA -0.151 4.199 4.350 -0.000 0.000 0.190 33 E C 1.817 178.227 176.600 -0.315 0.000 0.984 33 E CA 0.561 56.713 56.400 -0.413 0.000 0.800 33 E CB -0.024 29.505 29.700 -0.285 0.000 0.758 33 E HN 0.169 nan 8.360 nan 0.000 0.448 34 E N 0.597 120.688 120.200 -0.181 0.000 2.279 34 E HA -0.229 4.121 4.350 -0.000 0.000 0.205 34 E C 1.972 178.472 176.600 -0.167 0.000 1.028 34 E CA 1.042 57.374 56.400 -0.113 0.000 0.830 34 E CB -0.150 29.519 29.700 -0.053 0.000 0.736 34 E HN 0.403 nan 8.360 nan 0.000 0.478 35 I N -0.187 120.212 120.570 -0.286 0.000 2.364 35 I HA -0.187 3.983 4.170 -0.000 0.000 0.241 35 I C 2.408 178.431 176.117 -0.156 0.000 1.082 35 I CA 0.267 61.419 61.300 -0.247 0.000 1.401 35 I CB -0.216 37.573 38.000 -0.352 0.000 1.126 35 I HN 0.009 nan 8.210 nan 0.000 0.429 36 L N 0.720 121.806 121.223 -0.229 0.000 2.051 36 L HA -0.306 4.034 4.340 -0.000 0.000 0.214 36 L C 2.760 179.645 176.870 0.025 0.000 1.076 36 L CA 1.498 56.234 54.840 -0.174 0.000 0.758 36 L CB -0.706 41.068 42.059 -0.475 0.000 0.890 36 L HN 0.283 nan 8.230 nan 0.000 0.433 37 R N 0.903 121.424 120.500 0.035 0.000 2.119 37 R HA -0.217 4.123 4.340 -0.000 0.000 0.246 37 R C 2.046 178.435 176.300 0.147 0.000 1.146 37 R CA 1.918 58.159 56.100 0.234 0.000 0.962 37 R CB -0.320 30.073 30.300 0.156 0.000 0.863 37 R HN 0.412 nan 8.270 nan 0.000 0.442 38 I N 0.905 121.525 120.570 0.083 0.000 3.428 38 I HA -0.122 4.048 4.170 -0.000 0.000 0.286 38 I C 1.263 177.468 176.117 0.146 0.000 1.287 38 I CA -0.029 61.325 61.300 0.090 0.000 1.396 38 I CB 0.072 38.111 38.000 0.064 0.000 1.062 38 I HN 0.182 nan 8.210 nan 0.000 0.471 39 L N 0.537 121.859 121.223 0.164 0.000 2.416 39 L HA 0.154 4.494 4.340 -0.000 0.000 0.216 39 L C 2.500 179.510 176.870 0.234 0.000 1.098 39 L CA 1.119 56.125 54.840 0.277 0.000 0.840 39 L CB -1.066 41.096 42.059 0.172 0.000 0.981 39 L HN 0.205 nan 8.230 nan 0.000 0.462 40 A N -0.297 122.621 122.820 0.163 0.000 1.942 40 A HA -0.065 4.255 4.320 -0.000 0.000 0.209 40 A C 2.347 179.959 177.584 0.046 0.000 1.214 40 A CA 0.308 52.412 52.037 0.113 0.000 0.686 40 A CB -0.289 18.794 19.000 0.138 0.000 0.871 40 A HN 0.243 nan 8.150 nan 0.000 0.460 41 R N -0.178 120.357 120.500 0.058 0.000 2.241 41 R HA -0.090 4.250 4.340 -0.000 0.000 0.224 41 R C 0.299 176.585 176.300 -0.023 0.000 1.101 41 R CA 1.392 57.506 56.100 0.023 0.000 0.995 41 R CB 0.050 30.377 30.300 0.045 0.000 0.870 41 R HN 0.312 nan 8.270 nan 0.000 0.463 42 E N -0.948 119.215 120.200 -0.061 0.000 2.538 42 E HA 0.124 4.474 4.350 -0.000 0.000 0.207 42 E C 0.554 176.902 176.600 -0.420 0.000 1.002 42 E CA 0.513 56.794 56.400 -0.198 0.000 0.952 42 E CB 1.289 30.892 29.700 -0.160 0.000 1.031 42 E HN 0.515 nan 8.360 nan 0.000 0.476 43 G N 1.210 109.856 108.800 -0.256 0.000 2.136 43 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.242 43 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.242 43 G C 0.629 175.387 174.900 -0.237 0.000 0.989 43 G CA 0.372 45.331 45.100 -0.235 0.000 0.682 43 G HN 0.249 nan 8.290 nan 0.000 0.522 44 F N 0.483 120.442 119.950 0.015 0.000 2.270 44 F HA 0.362 4.889 4.527 0.000 0.000 0.295 44 F C 1.854 177.640 175.800 -0.024 0.000 1.087 44 F CA 0.911 58.904 58.000 -0.011 0.000 1.365 44 F CB 0.054 39.044 39.000 -0.016 0.000 1.056 44 F HN 0.469 nan 8.300 nan 0.000 0.506 45 I N -3.298 117.383 120.570 0.186 0.000 2.689 45 I HA 0.378 4.548 4.170 -0.000 0.000 0.299 45 I C 0.679 176.873 176.117 0.129 0.000 1.059 45 I CA -0.910 60.475 61.300 0.142 0.000 1.055 45 I CB 2.282 40.377 38.000 0.158 0.000 1.243 45 I HN -0.208 nan 8.210 nan 0.000 0.425 46 K N 2.949 123.435 120.400 0.143 0.000 2.209 46 K HA 0.228 4.548 4.320 -0.000 0.000 0.204 46 K C 0.720 177.386 176.600 0.111 0.000 1.048 46 K CA 0.989 57.343 56.287 0.111 0.000 0.940 46 K CB -0.123 32.447 32.500 0.117 0.000 0.729 46 K HN 1.004 nan 8.250 nan 0.000 0.451 47 G N -0.462 108.462 108.800 0.207 0.000 2.353 47 G HA2 0.144 4.104 3.960 -0.000 0.000 0.308 47 G HA3 0.144 4.104 3.960 -0.000 0.000 0.308 47 G C -1.760 173.378 174.900 0.397 0.000 1.418 47 G CA -0.796 44.424 45.100 0.201 0.000 0.966 47 G HN 0.137 nan 8.290 nan 0.000 0.638 48 Y N -1.010 119.422 120.300 0.219 0.000 2.773 48 Y HA 0.921 5.471 4.550 0.000 0.000 0.323 48 Y C -0.289 175.728 175.900 0.196 0.000 1.183 48 Y CA -0.571 57.649 58.100 0.199 0.000 1.144 48 Y CB 1.794 40.304 38.460 0.084 0.000 1.340 48 Y HN 1.120 nan 8.280 nan 0.000 0.531 49 E N -0.301 120.149 120.200 0.416 0.000 2.745 49 E HA 0.294 4.644 4.350 -0.000 0.000 0.306 49 E C -1.841 174.918 176.600 0.265 0.000 1.090 49 E CA -1.119 55.429 56.400 0.247 0.000 0.893 49 E CB 0.828 30.626 29.700 0.164 0.000 1.205 49 E HN 0.770 nan 8.360 nan 0.000 0.438 50 R N 1.135 121.768 120.500 0.222 0.000 2.640 50 R HA 0.390 4.730 4.340 -0.000 0.000 0.270 50 R C 0.520 176.899 176.300 0.132 0.000 1.024 50 R CA 0.285 56.485 56.100 0.166 0.000 1.085 50 R CB 0.644 31.023 30.300 0.131 0.000 0.963 50 R HN 0.522 nan 8.270 nan 0.000 0.426 51 V N -1.807 118.182 119.914 0.125 0.000 3.103 51 V HA 0.592 4.712 4.120 -0.000 0.000 0.311 51 V C -1.454 174.692 176.094 0.088 0.000 1.322 51 V CA -0.928 61.430 62.300 0.097 0.000 1.063 51 V CB 2.511 34.386 31.823 0.086 0.000 1.090 51 V HN 0.791 nan 8.190 nan 0.000 0.462 52 D N -0.109 120.320 120.400 0.049 0.000 2.386 52 D HA 0.529 5.169 4.640 -0.000 0.000 0.247 52 D C -1.365 174.924 176.300 -0.019 0.000 1.336 52 D CA -0.201 53.821 54.000 0.037 0.000 0.976 52 D CB 1.772 42.593 40.800 0.036 0.000 1.257 52 D HN 0.591 nan 8.370 nan 0.000 0.570 53 V N 4.729 124.602 119.914 -0.069 0.000 2.259 53 V HA 0.306 4.426 4.120 -0.000 0.000 0.267 53 V C -0.344 175.698 176.094 -0.086 0.000 1.051 53 V CA -0.667 61.541 62.300 -0.154 0.000 0.830 53 V CB 0.741 32.321 31.823 -0.405 0.000 1.080 53 V HN 0.751 nan 8.190 nan 0.000 0.467 54 D N 3.840 124.215 120.400 -0.041 0.000 2.872 54 D HA -0.162 4.478 4.640 -0.000 0.000 0.248 54 D C 1.245 177.552 176.300 0.013 0.000 1.104 54 D CA 1.036 55.028 54.000 -0.015 0.000 0.784 54 D CB -1.065 39.722 40.800 -0.021 0.000 1.036 54 D HN 1.173 nan 8.370 nan 0.000 0.426 55 G N 0.429 109.241 108.800 0.020 0.000 2.212 55 G HA2 -0.376 3.584 3.960 -0.000 0.000 0.267 55 G HA3 -0.376 3.584 3.960 -0.000 0.000 0.267 55 G C 0.182 175.118 174.900 0.059 0.000 1.002 55 G CA 1.055 46.176 45.100 0.035 0.000 0.729 55 G HN 0.529 nan 8.290 nan 0.000 0.517 56 K N 1.125 121.576 120.400 0.084 0.000 2.527 56 K HA 0.340 4.660 4.320 -0.000 0.000 0.240 56 K C -2.567 174.187 176.600 0.256 0.000 0.989 56 K CA -1.935 54.449 56.287 0.162 0.000 0.985 56 K CB 2.405 35.034 32.500 0.215 0.000 1.221 56 K HN 0.031 nan 8.250 nan 0.000 0.458 57 P HA -0.096 nan 4.420 nan 0.000 0.257 57 P C -0.900 176.534 177.300 0.224 0.000 1.269 57 P CA 0.400 63.605 63.100 0.176 0.000 1.122 57 P CB 0.038 31.794 31.700 0.093 0.000 1.285 58 Y N 2.626 122.932 120.300 0.010 0.000 2.486 58 Y HA 0.488 5.038 4.550 -0.000 0.000 0.356 58 Y C 1.175 177.080 175.900 0.009 0.000 1.330 58 Y CA -0.894 57.206 58.100 -0.001 0.000 1.557 58 Y CB 0.658 39.113 38.460 -0.008 0.000 1.647 58 Y HN 0.108 nan 8.280 nan 0.000 0.585 59 L N 1.548 122.872 121.223 0.167 0.000 2.563 59 L HA 0.393 4.733 4.340 -0.000 0.000 0.259 59 L C -0.723 176.191 176.870 0.073 0.000 1.034 59 L CA -0.531 54.375 54.840 0.109 0.000 0.899 59 L CB 1.234 43.305 42.059 0.020 0.000 1.159 59 L HN 0.394 nan 8.230 nan 0.000 0.456 60 R N 1.816 122.345 120.500 0.049 0.000 2.457 60 R HA 0.181 4.521 4.340 -0.000 0.000 0.335 60 R C -0.446 175.691 176.300 -0.271 0.000 1.003 60 R CA -0.085 55.925 56.100 -0.151 0.000 1.003 60 R CB 0.603 30.769 30.300 -0.223 0.000 0.950 60 R HN 0.258 nan 8.270 nan 0.000 0.428 61 V N 6.006 125.782 119.914 -0.229 0.000 2.364 61 V HA 0.106 4.226 4.120 -0.000 0.000 0.272 61 V C -0.418 175.533 176.094 -0.238 0.000 1.036 61 V CA -0.521 61.711 62.300 -0.113 0.000 0.880 61 V CB 0.604 32.412 31.823 -0.024 0.000 0.991 61 V HN 0.517 nan 8.190 nan 0.000 0.460 62 Y N 5.435 125.804 120.300 0.116 0.000 2.452 62 Y HA 0.372 4.922 4.550 0.000 0.000 0.348 62 Y C 0.226 176.197 175.900 0.120 0.000 0.985 62 Y CA -0.976 57.191 58.100 0.112 0.000 1.214 62 Y CB 0.508 39.022 38.460 0.090 0.000 1.136 62 Y HN 0.338 nan 8.280 nan 0.000 0.523 63 L N 3.996 125.368 121.223 0.248 0.000 2.380 63 L HA 0.284 4.624 4.340 -0.000 0.000 0.273 63 L C 0.213 177.209 176.870 0.210 0.000 1.138 63 L CA -0.650 54.290 54.840 0.166 0.000 0.832 63 L CB 0.541 42.692 42.059 0.152 0.000 1.124 63 L HN 0.568 nan 8.230 nan 0.000 0.454 64 K N 2.335 122.726 120.400 -0.016 0.000 2.183 64 K HA 0.452 4.772 4.320 -0.000 0.000 0.274 64 K C -1.204 175.275 176.600 -0.202 0.000 1.009 64 K CA -0.371 55.940 56.287 0.040 0.000 0.888 64 K CB 0.886 33.410 32.500 0.040 0.000 1.078 64 K HN 0.334 nan 8.250 nan 0.000 0.459 65 Y N 0.331 120.654 120.300 0.039 0.000 2.876 65 Y HA 0.529 5.079 4.550 -0.000 0.000 0.318 65 Y C 0.932 176.820 175.900 -0.019 0.000 1.275 65 Y CA -0.663 57.441 58.100 0.007 0.000 1.144 65 Y CB 0.889 39.336 38.460 -0.022 0.000 1.376 65 Y HN 0.701 nan 8.280 nan 0.000 0.589 66 G N -0.068 108.804 108.800 0.120 0.000 2.613 66 G HA2 0.595 4.555 3.960 -0.000 0.000 0.303 66 G HA3 0.595 4.555 3.960 -0.000 0.000 0.303 66 G C -2.759 172.148 174.900 0.012 0.000 1.312 66 G CA -1.667 43.458 45.100 0.043 0.000 1.036 66 G HN 0.339 nan 8.290 nan 0.000 0.513 67 P HA 0.279 nan 4.420 nan 0.000 0.290 67 P C -0.150 177.128 177.300 -0.037 0.000 1.276 67 P CA -0.638 62.454 63.100 -0.014 0.000 0.808 67 P CB 1.539 33.238 31.700 -0.000 0.000 0.966 68 R N 2.684 123.153 120.500 -0.053 0.000 2.644 68 R HA -0.045 4.295 4.340 -0.000 0.000 0.265 68 R C 0.327 176.604 176.300 -0.038 0.000 0.985 68 R CA 0.687 56.749 56.100 -0.063 0.000 1.097 68 R CB 0.327 30.595 30.300 -0.054 0.000 0.931 68 R HN 0.504 nan 8.270 nan 0.000 0.419 69 R N 1.654 122.133 120.500 -0.036 0.000 2.797 69 R HA 0.167 4.507 4.340 -0.000 0.000 0.251 69 R C 0.759 177.055 176.300 -0.008 0.000 1.107 69 R CA -1.048 55.044 56.100 -0.014 0.000 1.084 69 R CB 0.625 30.922 30.300 -0.005 0.000 1.205 69 R HN 0.611 nan 8.270 nan 0.000 0.515 70 Q N 0.455 120.256 119.800 0.001 0.000 0.662 70 Q HA -0.053 4.287 4.340 -0.000 0.000 0.907 70 Q C 1.370 177.373 176.000 0.004 0.000 0.852 70 Q CA 1.270 57.075 55.803 0.003 0.000 0.879 70 Q CB -0.768 27.974 28.738 0.007 0.000 1.239 70 Q HN 0.811 nan 8.270 nan 0.000 0.143 71 G N 1.243 110.048 108.800 0.008 0.000 2.199 71 G HA2 -0.026 3.934 3.960 -0.000 0.000 0.364 71 G HA3 -0.026 3.934 3.960 -0.000 0.000 0.364 71 G C -1.946 172.961 174.900 0.010 0.000 1.465 71 G CA -0.405 44.701 45.100 0.009 0.000 1.049 71 G HN 0.292 nan 8.290 nan 0.000 0.522 72 P HA 0.093 nan 4.420 nan 0.000 0.269 72 P C -0.095 177.218 177.300 0.021 0.000 1.205 72 P CA 0.721 63.831 63.100 0.016 0.000 0.780 72 P CB 0.256 31.966 31.700 0.017 0.000 0.858 73 D N 1.329 121.744 120.400 0.026 0.000 2.803 73 D HA -0.130 4.510 4.640 -0.000 0.000 0.233 73 D C -1.341 174.976 176.300 0.029 0.000 1.182 73 D CA 0.176 54.199 54.000 0.037 0.000 0.726 73 D CB -0.589 40.239 40.800 0.046 0.000 0.987 73 D HN 0.274 nan 8.370 nan 0.000 0.412 74 P HA -0.093 nan 4.420 nan 0.000 0.244 74 P C 0.138 177.418 177.300 -0.033 0.000 1.211 74 P CA 0.143 63.239 63.100 -0.007 0.000 0.760 74 P CB -0.024 31.669 31.700 -0.010 0.000 0.961 75 R N 2.398 122.893 120.500 -0.008 0.000 2.502 75 R HA 0.102 4.442 4.340 -0.000 0.000 0.292 75 R C -1.809 174.390 176.300 -0.169 0.000 0.998 75 R CA -1.170 54.887 56.100 -0.071 0.000 1.056 75 R CB -0.579 29.837 30.300 0.193 0.000 0.939 75 R HN 0.261 nan 8.270 nan 0.000 0.411 76 P HA -0.022 nan 4.420 nan 0.000 0.275 76 P C -0.502 176.688 177.300 -0.183 0.000 1.228 76 P CA -0.174 62.775 63.100 -0.251 0.000 0.786 76 P CB 0.839 32.379 31.700 -0.268 0.000 0.927 77 E N 1.860 122.036 120.200 -0.039 0.000 2.435 77 E HA -0.023 4.327 4.350 -0.000 0.000 0.256 77 E C -0.283 176.312 176.600 -0.009 0.000 1.245 77 E CA -0.037 56.372 56.400 0.015 0.000 0.989 77 E CB 0.411 30.144 29.700 0.055 0.000 0.983 77 E HN 0.406 nan 8.360 nan 0.000 0.480 78 Q N 0.375 120.098 119.800 -0.128 0.000 2.348 78 Q HA 0.229 4.569 4.340 -0.000 0.000 0.271 78 Q C 0.689 176.473 176.000 -0.361 0.000 1.067 78 Q CA -0.743 54.932 55.803 -0.214 0.000 0.839 78 Q CB 2.177 30.797 28.738 -0.196 0.000 1.354 78 Q HN 0.427 nan 8.270 nan 0.000 0.447 79 V N 1.180 120.967 119.914 -0.211 0.000 2.548 79 V HA -0.056 4.064 4.120 -0.000 0.000 0.249 79 V C 0.715 176.848 176.094 0.067 0.000 1.055 79 V CA 1.262 63.554 62.300 -0.013 0.000 1.065 79 V CB 0.034 31.875 31.823 0.029 0.000 0.681 79 V HN 0.601 nan 8.190 nan 0.000 0.462 80 I N -0.177 120.300 120.570 -0.156 0.000 2.328 80 I HA 0.290 4.460 4.170 -0.000 0.000 0.287 80 I C 0.747 176.673 176.117 -0.318 0.000 1.012 80 I CA -0.292 60.878 61.300 -0.216 0.000 1.195 80 I CB 1.312 39.134 38.000 -0.296 0.000 1.350 80 I HN 0.197 nan 8.210 nan 0.000 0.464 81 H N 2.952 121.851 119.070 -0.284 0.000 2.520 81 H HA 0.132 4.688 4.556 -0.000 0.000 0.279 81 H C -0.204 174.821 175.328 -0.505 0.000 0.990 81 H CA 0.484 56.313 56.048 -0.364 0.000 1.288 81 H CB 0.269 29.768 29.762 -0.438 0.000 1.446 81 H HN 0.599 nan 8.280 nan 0.000 0.538 82 H N -0.656 118.019 119.070 -0.657 0.000 3.151 82 H HA 0.330 4.886 4.556 0.000 0.000 0.333 82 H C -1.918 173.116 175.328 -0.490 0.000 1.093 82 H CA -0.916 54.740 56.048 -0.654 0.000 1.342 82 H CB 0.760 29.896 29.762 -1.044 0.000 1.983 82 H HN 0.145 nan 8.280 nan 0.000 0.503 83 I N 5.500 125.537 120.570 -0.889 0.000 2.497 83 I HA 0.502 4.672 4.170 -0.000 0.000 0.284 83 I C -1.583 174.142 176.117 -0.653 0.000 1.060 83 I CA -0.606 60.290 61.300 -0.674 0.000 1.071 83 I CB 0.703 38.444 38.000 -0.431 0.000 1.216 83 I HN 0.689 nan 8.210 nan 0.000 0.442 84 R N 6.210 126.384 120.500 -0.543 0.000 2.561 84 R HA 0.482 4.822 4.340 -0.000 0.000 0.297 84 R C -0.747 175.490 176.300 -0.105 0.000 0.969 84 R CA -0.875 55.076 56.100 -0.248 0.000 0.879 84 R CB 1.395 31.672 30.300 -0.038 0.000 1.178 84 R HN 0.554 nan 8.270 nan 0.000 0.445 85 R N 5.493 125.948 120.500 -0.075 0.000 2.351 85 R HA 0.092 4.432 4.340 -0.000 0.000 0.318 85 R C 0.737 177.027 176.300 -0.018 0.000 1.055 85 R CA 0.043 56.115 56.100 -0.047 0.000 0.968 85 R CB 0.135 30.409 30.300 -0.044 0.000 0.974 85 R HN 0.670 nan 8.270 nan 0.000 0.439 86 I N 1.210 121.774 120.570 -0.010 0.000 4.191 86 I HA -0.079 4.091 4.170 -0.000 0.000 0.216 86 I C 0.861 176.963 176.117 -0.025 0.000 0.999 86 I CA 0.478 61.776 61.300 -0.004 0.000 1.478 86 I CB -1.190 36.812 38.000 0.004 0.000 1.351 86 I HN 0.473 nan 8.210 nan 0.000 0.429 87 S N 2.422 118.097 115.700 -0.041 0.000 2.811 87 S HA -0.069 4.401 4.470 -0.000 0.000 0.325 87 S C 0.013 174.578 174.600 -0.057 0.000 1.224 87 S CA 0.271 58.422 58.200 -0.082 0.000 1.125 87 S CB -0.584 62.544 63.200 -0.120 0.000 0.867 87 S HN 0.202 nan 8.310 nan 0.000 0.512 88 K N 5.691 126.056 120.400 -0.059 0.000 2.221 88 K HA 0.403 4.723 4.320 -0.000 0.000 0.243 88 K C -1.549 175.024 176.600 -0.044 0.000 0.968 88 K CA -2.425 53.839 56.287 -0.039 0.000 0.846 88 K CB 1.163 33.645 32.500 -0.029 0.000 1.141 88 K HN 0.284 nan 8.250 nan 0.000 0.434 89 P HA -0.213 nan 4.420 nan 0.000 0.217 89 P C 1.035 178.321 177.300 -0.024 0.000 1.148 89 P CA 1.436 64.523 63.100 -0.022 0.000 0.828 89 P CB 0.177 31.870 31.700 -0.012 0.000 0.783 90 G N 0.038 108.824 108.800 -0.024 0.000 2.464 90 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.214 90 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.214 90 G C 1.027 175.909 174.900 -0.029 0.000 1.218 90 G CA 0.109 45.197 45.100 -0.021 0.000 0.794 90 G HN 0.223 nan 8.290 nan 0.000 0.542 91 R N 0.777 121.251 120.500 -0.043 0.000 2.320 91 R HA 0.260 4.600 4.340 -0.000 0.000 0.319 91 R C -0.456 175.779 176.300 -0.108 0.000 0.969 91 R CA -0.678 55.386 56.100 -0.060 0.000 0.857 91 R CB 0.602 30.874 30.300 -0.047 0.000 1.160 91 R HN 0.080 nan 8.270 nan 0.000 0.491 92 R N 2.110 122.515 120.500 -0.158 0.000 2.582 92 R HA 0.289 4.629 4.340 -0.000 0.000 0.271 92 R C -0.323 175.702 176.300 -0.459 0.000 1.078 92 R CA -0.537 55.364 56.100 -0.333 0.000 1.127 92 R CB 0.909 30.964 30.300 -0.410 0.000 1.038 92 R HN 0.261 nan 8.270 nan 0.000 0.500 93 V N 3.637 123.203 119.914 -0.580 0.000 2.483 93 V HA 0.317 4.437 4.120 -0.000 0.000 0.297 93 V C -1.292 174.519 176.094 -0.473 0.000 1.027 93 V CA -0.743 61.311 62.300 -0.409 0.000 0.855 93 V CB 1.230 32.947 31.823 -0.176 0.000 0.995 93 V HN 0.545 nan 8.190 nan 0.000 0.424 94 Y N 3.863 124.171 120.300 0.013 0.000 2.426 94 Y HA 0.558 5.108 4.550 -0.000 0.000 0.325 94 Y C 0.093 176.001 175.900 0.012 0.000 0.989 94 Y CA -1.126 56.981 58.100 0.012 0.000 1.284 94 Y CB 1.851 40.315 38.460 0.007 0.000 1.104 94 Y HN 0.532 nan 8.280 nan 0.000 0.481 95 V N 0.271 120.275 119.914 0.149 0.000 2.644 95 V HA 0.959 5.079 4.120 -0.000 0.000 0.295 95 V C 0.667 176.809 176.094 0.080 0.000 1.053 95 V CA -0.418 61.936 62.300 0.090 0.000 0.987 95 V CB 1.121 32.981 31.823 0.062 0.000 1.006 95 V HN 0.755 nan 8.190 nan 0.000 0.472 96 G N 1.022 109.856 108.800 0.057 0.000 2.489 96 G HA2 0.341 4.301 3.960 -0.000 0.000 0.271 96 G HA3 0.341 4.301 3.960 -0.000 0.000 0.271 96 G C 0.681 175.603 174.900 0.037 0.000 1.427 96 G CA 0.128 45.253 45.100 0.042 0.000 1.057 96 G HN 1.030 nan 8.290 nan 0.000 0.532 97 V N -0.408 119.522 119.914 0.028 0.000 2.374 97 V HA 0.034 4.154 4.120 -0.000 0.000 0.241 97 V C 2.742 178.849 176.094 0.022 0.000 1.034 97 V CA 2.054 64.370 62.300 0.025 0.000 1.037 97 V CB -0.493 31.342 31.823 0.020 0.000 0.682 97 V HN 0.722 nan 8.190 nan 0.000 0.463 98 K N 0.481 120.892 120.400 0.018 0.000 2.097 98 K HA -0.099 4.221 4.320 -0.000 0.000 0.206 98 K C 0.775 177.385 176.600 0.016 0.000 1.049 98 K CA 1.313 57.609 56.287 0.015 0.000 0.933 98 K CB -0.220 32.287 32.500 0.012 0.000 0.717 98 K HN 0.550 nan 8.250 nan 0.000 0.442 99 E N 1.620 121.832 120.200 0.020 0.000 1.852 99 E HA 0.196 4.546 4.350 -0.000 0.000 0.276 99 E C -0.591 176.023 176.600 0.024 0.000 1.163 99 E CA 0.036 56.448 56.400 0.021 0.000 1.117 99 E CB 0.025 29.740 29.700 0.025 0.000 1.124 99 E HN 0.216 nan 8.360 nan 0.000 0.458 100 I N 2.112 122.695 120.570 0.020 0.000 2.865 100 I HA 0.338 4.508 4.170 -0.000 0.000 0.302 100 I C -2.389 173.738 176.117 0.017 0.000 1.140 100 I CA -2.712 58.602 61.300 0.023 0.000 1.021 100 I CB 2.394 40.410 38.000 0.027 0.000 1.233 100 I HN 0.113 nan 8.210 nan 0.000 0.427 101 P HA 0.373 nan 4.420 nan 0.000 0.278 101 P C -1.192 176.114 177.300 0.010 0.000 1.238 101 P CA -0.588 62.520 63.100 0.012 0.000 0.794 101 P CB 0.533 32.245 31.700 0.020 0.000 0.955 102 R N 1.543 122.039 120.500 -0.006 0.000 2.664 102 R HA 0.280 4.620 4.340 -0.000 0.000 0.281 102 R C -0.857 175.423 176.300 -0.033 0.000 1.383 102 R CA -0.515 55.578 56.100 -0.011 0.000 1.563 102 R CB 0.106 30.395 30.300 -0.018 0.000 1.131 102 R HN 0.210 nan 8.270 nan 0.000 0.599 103 V N 3.127 123.032 119.914 -0.015 0.000 2.555 103 V HA -0.133 3.987 4.120 -0.000 0.000 0.299 103 V C 1.266 177.300 176.094 -0.099 0.000 1.012 103 V CA 0.227 62.502 62.300 -0.042 0.000 1.180 103 V CB 0.108 31.963 31.823 0.054 0.000 0.887 103 V HN 0.750 nan 8.190 nan 0.000 0.476 104 R N 3.023 123.374 120.500 -0.248 0.000 3.973 104 R HA -0.250 4.090 4.340 -0.000 0.000 0.322 104 R C 0.735 176.947 176.300 -0.148 0.000 1.238 104 R CA 1.400 57.323 56.100 -0.295 0.000 0.937 104 R CB -1.537 28.565 30.300 -0.330 0.000 1.340 104 R HN 0.916 nan 8.270 nan 0.000 0.552 105 R N -3.079 117.364 120.500 -0.095 0.000 3.155 105 R HA -0.157 4.183 4.340 -0.000 0.000 0.267 105 R C 0.920 177.205 176.300 -0.025 0.000 1.078 105 R CA 0.662 56.730 56.100 -0.055 0.000 0.712 105 R CB -1.913 28.351 30.300 -0.060 0.000 1.287 105 R HN 0.800 nan 8.270 nan 0.000 0.395 106 G N -0.321 108.475 108.800 -0.006 0.000 2.320 106 G HA2 -0.370 3.590 3.960 -0.000 0.000 0.242 106 G HA3 -0.370 3.590 3.960 -0.000 0.000 0.242 106 G C 0.673 175.598 174.900 0.041 0.000 1.033 106 G CA 0.278 45.389 45.100 0.018 0.000 0.620 106 G HN 0.291 nan 8.290 nan 0.000 0.517 107 L N 1.229 122.474 121.223 0.037 0.000 2.633 107 L HA 0.365 4.705 4.340 -0.000 0.000 0.235 107 L C 1.392 178.367 176.870 0.174 0.000 1.163 107 L CA 0.903 55.790 54.840 0.079 0.000 0.859 107 L CB -0.934 41.158 42.059 0.056 0.000 0.973 107 L HN 0.536 nan 8.230 nan 0.000 0.451 108 G N -0.313 108.592 108.800 0.175 0.000 2.660 108 G HA2 0.554 4.514 3.960 -0.000 0.000 0.294 108 G HA3 0.554 4.514 3.960 -0.000 0.000 0.294 108 G C -1.310 173.734 174.900 0.239 0.000 1.369 108 G CA -0.448 44.832 45.100 0.299 0.000 0.912 108 G HN -0.093 nan 8.290 nan 0.000 0.479 109 I N -0.180 120.577 120.570 0.311 0.000 3.062 109 I HA 0.718 4.888 4.170 -0.000 0.000 0.318 109 I C 0.159 176.369 176.117 0.156 0.000 1.026 109 I CA -1.145 60.291 61.300 0.226 0.000 1.096 109 I CB 2.051 40.233 38.000 0.304 0.000 1.348 109 I HN 0.619 nan 8.210 nan 0.000 0.543 110 A N 6.193 129.081 122.820 0.113 0.000 3.158 110 A HA 0.427 4.747 4.320 -0.000 0.000 0.302 110 A C -0.325 177.298 177.584 0.064 0.000 1.162 110 A CA -0.514 51.571 52.037 0.079 0.000 0.824 110 A CB -0.289 18.753 19.000 0.069 0.000 1.322 110 A HN 0.562 nan 8.150 nan 0.000 0.510 111 I N 0.425 121.025 120.570 0.051 0.000 3.279 111 I HA 0.048 4.218 4.170 -0.000 0.000 0.294 111 I C 0.138 176.285 176.117 0.050 0.000 1.263 111 I CA 0.570 61.892 61.300 0.038 0.000 1.389 111 I CB 0.409 38.407 38.000 -0.003 0.000 1.329 111 I HN 0.572 nan 8.210 nan 0.000 0.594 112 L N 3.716 124.978 121.223 0.065 0.000 2.973 112 L HA 0.164 4.504 4.340 -0.000 0.000 0.254 112 L C -0.558 176.383 176.870 0.119 0.000 0.947 112 L CA 0.035 54.928 54.840 0.089 0.000 1.064 112 L CB 1.347 43.451 42.059 0.075 0.000 1.534 112 L HN 0.553 nan 8.230 nan 0.000 0.504 113 S N 3.068 118.870 115.700 0.169 0.000 2.466 113 S HA 0.605 5.075 4.470 -0.000 0.000 0.286 113 S C 0.289 174.964 174.600 0.125 0.000 1.221 113 S CA 0.595 58.911 58.200 0.194 0.000 1.091 113 S CB -0.419 62.928 63.200 0.245 0.000 0.956 113 S HN 0.907 nan 8.310 nan 0.000 0.501 114 T N 1.428 116.040 114.554 0.097 0.000 2.926 114 T HA 0.445 4.795 4.350 -0.000 0.000 0.289 114 T C 1.123 175.848 174.700 0.042 0.000 1.054 114 T CA -0.317 61.821 62.100 0.062 0.000 1.015 114 T CB 1.136 70.037 68.868 0.056 0.000 1.167 114 T HN 0.548 nan 8.240 nan 0.000 0.526 115 S N -0.543 115.170 115.700 0.021 0.000 2.641 115 S HA 0.044 4.514 4.470 -0.000 0.000 0.239 115 S C 0.707 175.317 174.600 0.016 0.000 0.972 115 S CA 0.198 58.403 58.200 0.008 0.000 0.954 115 S CB -0.676 62.521 63.200 -0.005 0.000 0.767 115 S HN 0.761 nan 8.310 nan 0.000 0.539 116 K N 0.887 121.304 120.400 0.029 0.000 2.860 116 K HA 0.450 4.770 4.320 -0.000 0.000 0.204 116 K C 0.362 176.987 176.600 0.043 0.000 1.127 116 K CA 0.048 56.353 56.287 0.031 0.000 1.050 116 K CB 0.898 33.414 32.500 0.026 0.000 0.745 116 K HN 0.411 nan 8.250 nan 0.000 0.459 117 G N 0.044 108.878 108.800 0.056 0.000 2.592 117 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.684 117 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.684 117 G C -0.811 174.146 174.900 0.095 0.000 1.291 117 G CA -1.064 44.081 45.100 0.076 0.000 0.891 117 G HN -0.051 nan 8.290 nan 0.000 0.544 118 V N 2.353 122.330 119.914 0.105 0.000 2.276 118 V HA 0.369 4.489 4.120 -0.000 0.000 0.249 118 V C 1.350 177.483 176.094 0.065 0.000 1.160 118 V CA 0.141 62.501 62.300 0.101 0.000 1.042 118 V CB -0.884 30.982 31.823 0.071 0.000 1.224 118 V HN 0.637 nan 8.190 nan 0.000 0.496 119 L N 3.167 124.430 121.223 0.066 0.000 2.985 119 L HA 0.845 5.185 4.340 -0.000 0.000 0.201 119 L C 0.662 177.565 176.870 0.055 0.000 1.291 119 L CA -0.526 54.346 54.840 0.055 0.000 1.141 119 L CB 0.599 42.689 42.059 0.050 0.000 2.131 119 L HN 0.547 nan 8.230 nan 0.000 0.538 120 T N -4.289 110.297 114.554 0.053 0.000 2.821 120 T HA 0.171 4.521 4.350 -0.000 0.000 0.306 120 T C 0.194 174.926 174.700 0.053 0.000 1.313 120 T CA -0.194 61.940 62.100 0.057 0.000 1.012 120 T CB 1.506 70.413 68.868 0.066 0.000 1.298 120 T HN 0.779 nan 8.240 nan 0.000 0.502 121 D N 2.163 122.596 120.400 0.055 0.000 2.723 121 D HA -0.359 4.281 4.640 -0.000 0.000 0.208 121 D C 1.647 177.971 176.300 0.039 0.000 1.050 121 D CA 1.971 55.999 54.000 0.047 0.000 0.893 121 D CB -0.583 40.247 40.800 0.051 0.000 1.062 121 D HN 0.716 nan 8.370 nan 0.000 0.478 122 R N 1.045 121.568 120.500 0.039 0.000 2.096 122 R HA -0.095 4.245 4.340 -0.000 0.000 0.229 122 R C 2.784 179.102 176.300 0.029 0.000 1.134 122 R CA 1.782 57.900 56.100 0.030 0.000 0.917 122 R CB -0.447 29.870 30.300 0.028 0.000 0.832 122 R HN 0.435 nan 8.270 nan 0.000 0.430 123 E N 0.494 120.714 120.200 0.033 0.000 2.113 123 E HA -0.317 4.033 4.350 -0.000 0.000 0.210 123 E C 2.056 178.675 176.600 0.032 0.000 1.040 123 E CA 1.737 58.156 56.400 0.032 0.000 0.847 123 E CB -0.325 29.396 29.700 0.036 0.000 0.755 123 E HN 0.468 nan 8.360 nan 0.000 0.459 124 A N 1.040 123.882 122.820 0.036 0.000 1.930 124 A HA -0.173 4.147 4.320 -0.000 0.000 0.217 124 A C 2.105 179.707 177.584 0.030 0.000 1.175 124 A CA 1.465 53.523 52.037 0.036 0.000 0.627 124 A CB -0.420 18.606 19.000 0.043 0.000 0.815 124 A HN 0.105 nan 8.150 nan 0.000 0.443 125 R N -0.027 120.490 120.500 0.028 0.000 2.081 125 R HA -0.155 4.185 4.340 -0.000 0.000 0.235 125 R C 2.266 178.578 176.300 0.020 0.000 1.131 125 R CA 1.885 57.999 56.100 0.023 0.000 0.960 125 R CB -0.255 30.058 30.300 0.022 0.000 0.856 125 R HN 0.572 nan 8.270 nan 0.000 0.436 126 K N 0.368 120.780 120.400 0.020 0.000 1.969 126 K HA -0.160 4.160 4.320 -0.000 0.000 0.216 126 K C 2.026 178.637 176.600 0.017 0.000 1.048 126 K CA 1.557 57.855 56.287 0.018 0.000 0.948 126 K CB -0.217 32.294 32.500 0.018 0.000 0.726 126 K HN 0.129 nan 8.250 nan 0.000 0.442 127 L N 0.232 121.467 121.223 0.020 0.000 2.137 127 L HA -0.140 4.200 4.340 -0.000 0.000 0.213 127 L C 1.181 178.061 176.870 0.017 0.000 1.085 127 L CA 2.128 56.980 54.840 0.019 0.000 0.760 127 L CB -1.577 40.496 42.059 0.023 0.000 0.893 127 L HN 0.841 nan 8.230 nan 0.000 0.434 128 G N 0.166 108.977 108.800 0.019 0.000 2.520 128 G HA2 -0.083 3.877 3.960 -0.000 0.000 0.264 128 G HA3 -0.083 3.877 3.960 -0.000 0.000 0.264 128 G C -0.167 174.743 174.900 0.017 0.000 1.140 128 G CA 0.193 45.303 45.100 0.017 0.000 1.012 128 G HN 0.479 nan 8.290 nan 0.000 0.511 129 V N -2.647 117.280 119.914 0.022 0.000 3.242 129 V HA 1.031 5.151 4.120 -0.000 0.000 0.298 129 V C 0.515 176.627 176.094 0.030 0.000 1.352 129 V CA -0.252 62.062 62.300 0.023 0.000 1.052 129 V CB 1.474 33.310 31.823 0.022 0.000 1.101 129 V HN 1.637 nan 8.190 nan 0.000 0.446 130 G N -1.200 107.619 108.800 0.032 0.000 2.667 130 G HA2 0.986 4.946 3.960 -0.000 0.000 0.310 130 G HA3 0.986 4.946 3.960 -0.000 0.000 0.310 130 G C -0.154 174.779 174.900 0.055 0.000 1.259 130 G CA -0.336 44.790 45.100 0.044 0.000 1.019 130 G HN 1.862 nan 8.290 nan 0.000 0.496 131 G N -1.497 107.353 108.800 0.084 0.000 2.435 131 G HA2 0.384 4.344 3.960 -0.000 0.000 0.296 131 G HA3 0.384 4.344 3.960 -0.000 0.000 0.296 131 G C -1.207 173.815 174.900 0.203 0.000 1.240 131 G CA -0.566 44.603 45.100 0.115 0.000 0.872 131 G HN 0.625 nan 8.290 nan 0.000 0.480 132 E N 0.944 121.295 120.200 0.252 0.000 1.802 132 E HA 0.210 4.560 4.350 -0.000 0.000 0.265 132 E C 0.296 176.975 176.600 0.132 0.000 1.168 132 E CA -0.441 56.130 56.400 0.285 0.000 1.033 132 E CB -0.051 29.854 29.700 0.342 0.000 1.095 132 E HN 0.420 nan 8.360 nan 0.000 0.436 133 L N 6.158 127.431 121.223 0.084 0.000 2.852 133 L HA -0.157 4.183 4.340 -0.000 0.000 0.281 133 L C 0.936 177.829 176.870 0.039 0.000 1.110 133 L CA -0.354 54.519 54.840 0.054 0.000 1.030 133 L CB 0.159 42.237 42.059 0.031 0.000 1.405 133 L HN 0.709 nan 8.230 nan 0.000 0.464 134 I N 4.409 125.017 120.570 0.063 0.000 2.110 134 I HA -0.138 4.032 4.170 -0.000 0.000 0.236 134 I C 1.056 177.183 176.117 0.016 0.000 1.068 134 I CA 1.263 62.598 61.300 0.057 0.000 1.333 134 I CB -0.881 37.162 38.000 0.073 0.000 1.054 134 I HN 0.849 nan 8.210 nan 0.000 0.402 135 C N -0.362 118.941 119.300 0.006 0.000 3.275 135 C HA 0.606 5.066 4.460 -0.000 0.000 0.340 135 C C -0.805 174.186 174.990 0.001 0.000 1.366 135 C CA -0.962 58.050 59.018 -0.011 0.000 1.227 135 C CB 1.213 28.922 27.740 -0.052 0.000 1.512 135 C HN 0.584 nan 8.230 nan 0.000 0.461 136 E N 1.260 121.466 120.200 0.012 0.000 2.235 136 E HA 0.863 5.213 4.350 -0.000 0.000 0.265 136 E C -1.246 175.359 176.600 0.008 0.000 0.940 136 E CA -0.841 55.596 56.400 0.062 0.000 0.819 136 E CB 2.108 31.895 29.700 0.145 0.000 1.206 136 E HN 0.823 nan 8.360 nan 0.000 0.409 137 V N 1.892 121.836 119.914 0.050 0.000 2.851 137 V HA 0.557 4.677 4.120 -0.000 0.000 0.307 137 V C -0.847 175.315 176.094 0.114 0.000 1.129 137 V CA -0.779 61.445 62.300 -0.128 0.000 0.932 137 V CB 1.185 32.738 31.823 -0.450 0.000 1.024 137 V HN 0.910 nan 8.190 nan 0.000 0.426 138 W N 0.000 121.252 121.300 -0.080 0.000 2.388 138 W HA 0.000 4.660 4.660 -0.000 0.000 0.303 138 W CA 0.000 57.405 57.345 0.101 0.000 1.226 138 W CB 0.000 29.527 29.460 0.111 0.000 1.126 138 W HN 0.000 nan 8.180 nan 0.000 0.535