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 3i8h_1_K 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 0.000 176.294 176.300 -0.010 0.000 1.140 1 M CA 0.000 55.297 55.300 -0.005 0.000 0.988 1 M CB 0.000 32.598 32.600 -0.003 0.000 1.302 2 L N 2.573 123.789 121.223 -0.012 0.000 2.626 2 L HA -0.178 4.162 4.340 -0.000 0.000 0.619 2 L C 1.206 178.068 176.870 -0.014 0.000 1.001 2 L CA 0.516 55.346 54.840 -0.017 0.000 1.326 2 L CB -1.302 40.743 42.059 -0.024 0.000 1.890 2 L HN 0.673 nan 8.230 nan 0.000 0.909 3 T N -2.265 112.281 114.554 -0.013 0.000 2.812 3 T HA -0.084 4.266 4.350 -0.000 0.000 0.264 3 T C 0.620 175.315 174.700 -0.008 0.000 1.042 3 T CA 1.402 63.496 62.100 -0.010 0.000 1.140 3 T CB 0.227 69.088 68.868 -0.011 0.000 0.870 3 T HN 0.621 nan 8.240 nan 0.000 0.445 4 D N 1.672 122.065 120.400 -0.012 0.000 2.389 4 D HA 0.395 5.035 4.640 -0.000 0.000 0.256 4 D C -2.242 174.048 176.300 -0.016 0.000 1.239 4 D CA -2.654 51.342 54.000 -0.007 0.000 0.925 4 D CB 1.885 42.680 40.800 -0.008 0.000 1.145 4 D HN -0.079 nan 8.370 nan 0.000 0.542 5 P HA -0.127 nan 4.420 nan 0.000 0.215 5 P C 1.443 178.711 177.300 -0.053 0.000 1.157 5 P CA 0.782 63.861 63.100 -0.035 0.000 0.874 5 P CB 0.372 32.057 31.700 -0.025 0.000 0.790 6 I N 0.149 120.697 120.570 -0.037 0.000 2.076 6 I HA -0.263 3.907 4.170 -0.000 0.000 0.237 6 I C 2.464 178.535 176.117 -0.076 0.000 1.059 6 I CA 1.965 63.220 61.300 -0.075 0.000 1.317 6 I CB -1.722 36.248 38.000 -0.049 0.000 1.037 6 I HN -0.132 nan 8.210 nan 0.000 0.398 7 A N 0.089 122.879 122.820 -0.051 0.000 1.927 7 A HA -0.377 3.943 4.320 -0.000 0.000 0.220 7 A C 2.067 179.612 177.584 -0.066 0.000 1.185 7 A CA 2.557 54.560 52.037 -0.057 0.000 0.639 7 A CB -1.242 17.732 19.000 -0.043 0.000 0.820 7 A HN 0.559 nan 8.150 nan 0.000 0.451 8 D N -0.893 119.471 120.400 -0.061 0.000 2.106 8 D HA -0.249 4.391 4.640 -0.000 0.000 0.191 8 D C 1.959 178.214 176.300 -0.074 0.000 0.997 8 D CA 2.085 56.048 54.000 -0.062 0.000 0.834 8 D CB -0.272 40.493 40.800 -0.058 0.000 0.956 8 D HN 0.486 nan 8.370 nan 0.000 0.448 9 M N -0.063 119.483 119.600 -0.090 0.000 2.115 9 M HA -0.199 4.281 4.480 -0.000 0.000 0.258 9 M C 2.148 178.386 176.300 -0.102 0.000 1.071 9 M CA 1.745 56.983 55.300 -0.103 0.000 1.100 9 M CB -0.321 32.200 32.600 -0.132 0.000 1.292 9 M HN 0.173 nan 8.290 nan 0.000 0.415 10 L N -0.817 120.341 121.223 -0.109 0.000 2.151 10 L HA -0.255 4.085 4.340 -0.000 0.000 0.215 10 L C 2.133 178.937 176.870 -0.110 0.000 1.084 10 L CA 1.781 56.552 54.840 -0.114 0.000 0.764 10 L CB -1.731 40.262 42.059 -0.110 0.000 0.891 10 L HN 0.446 nan 8.230 nan 0.000 0.435 11 T N -1.160 113.336 114.554 -0.096 0.000 3.009 11 T HA 0.012 4.362 4.350 -0.000 0.000 0.258 11 T C 2.058 176.710 174.700 -0.081 0.000 1.063 11 T CA 0.414 62.460 62.100 -0.091 0.000 1.139 11 T CB 0.039 68.860 68.868 -0.078 0.000 0.890 11 T HN 0.282 nan 8.240 nan 0.000 0.471 12 R N 0.665 121.121 120.500 -0.073 0.000 2.081 12 R HA 0.054 4.394 4.340 -0.000 0.000 0.235 12 R C 2.315 178.577 176.300 -0.065 0.000 1.131 12 R CA 1.115 57.179 56.100 -0.059 0.000 0.960 12 R CB -0.486 29.783 30.300 -0.052 0.000 0.856 12 R HN 0.373 nan 8.270 nan 0.000 0.436 13 I N 0.343 120.865 120.570 -0.079 0.000 2.127 13 I HA -0.328 3.842 4.170 -0.000 0.000 0.241 13 I C 2.818 178.873 176.117 -0.104 0.000 1.075 13 I CA 1.339 62.587 61.300 -0.086 0.000 1.334 13 I CB -0.295 37.645 38.000 -0.101 0.000 1.040 13 I HN 0.175 nan 8.210 nan 0.000 0.405 14 R N 0.983 121.412 120.500 -0.118 0.000 2.091 14 R HA -0.186 4.154 4.340 -0.000 0.000 0.238 14 R C 2.016 178.243 176.300 -0.121 0.000 1.136 14 R CA 1.754 57.773 56.100 -0.136 0.000 0.959 14 R CB -0.165 30.052 30.300 -0.137 0.000 0.856 14 R HN 0.441 nan 8.270 nan 0.000 0.437 15 N N 0.080 118.724 118.700 -0.093 0.000 2.331 15 N HA -0.109 4.631 4.740 -0.000 0.000 0.180 15 N C 1.441 176.909 175.510 -0.070 0.000 1.019 15 N CA 1.153 54.156 53.050 -0.079 0.000 0.881 15 N CB -0.028 38.424 38.487 -0.059 0.000 0.972 15 N HN 0.283 nan 8.380 nan 0.000 0.435 16 A N 1.183 123.969 122.820 -0.057 0.000 1.843 16 A HA -0.100 4.220 4.320 -0.000 0.000 0.213 16 A C 2.436 180.012 177.584 -0.014 0.000 1.202 16 A CA 2.072 54.097 52.037 -0.019 0.000 0.607 16 A CB -1.295 17.708 19.000 0.004 0.000 0.847 16 A HN 0.427 nan 8.150 nan 0.000 0.445 17 T N -1.861 112.661 114.554 -0.053 0.000 2.737 17 T HA -0.230 4.120 4.350 -0.000 0.000 0.269 17 T C 1.847 176.380 174.700 -0.279 0.000 1.040 17 T CA 1.811 63.844 62.100 -0.112 0.000 1.142 17 T CB -0.355 68.335 68.868 -0.297 0.000 0.861 17 T HN 0.284 nan 8.240 nan 0.000 0.456 18 R N 1.096 121.429 120.500 -0.279 0.000 2.189 18 R HA 0.155 4.495 4.340 -0.000 0.000 0.218 18 R C 2.215 178.270 176.300 -0.407 0.000 1.074 18 R CA 0.912 56.797 56.100 -0.359 0.000 0.991 18 R CB -0.507 29.675 30.300 -0.197 0.000 0.883 18 R HN 0.654 nan 8.270 nan 0.000 0.457 19 V N -4.283 115.480 119.914 -0.252 0.000 3.319 19 V HA 0.266 4.386 4.120 -0.000 0.000 0.317 19 V C -0.664 175.455 176.094 0.041 0.000 1.411 19 V CA -0.946 61.304 62.300 -0.084 0.000 1.112 19 V CB -1.077 30.736 31.823 -0.016 0.000 1.031 19 V HN 0.269 nan 8.190 nan 0.000 0.448 20 Y N -0.171 120.199 120.300 0.115 0.000 2.945 20 Y HA -0.210 4.340 4.550 -0.000 0.000 0.161 20 Y C 0.495 176.372 175.900 -0.039 0.000 1.672 20 Y CA 1.245 59.371 58.100 0.044 0.000 0.920 20 Y CB -1.220 37.201 38.460 -0.064 0.000 1.489 20 Y HN 0.633 nan 8.280 nan 0.000 0.354 21 K N 1.706 122.186 120.400 0.133 0.000 2.292 21 K HA 0.308 4.628 4.320 -0.000 0.000 0.257 21 K C 1.046 177.703 176.600 0.095 0.000 0.940 21 K CA -0.462 55.873 56.287 0.079 0.000 0.811 21 K CB 1.321 33.859 32.500 0.064 0.000 1.120 21 K HN 0.492 nan 8.250 nan 0.000 0.428 22 E N 1.989 122.220 120.200 0.051 0.000 2.049 22 E HA -0.167 4.183 4.350 -0.000 0.000 0.198 22 E C -0.178 176.496 176.600 0.124 0.000 1.007 22 E CA 1.454 57.910 56.400 0.093 0.000 0.809 22 E CB 0.157 29.913 29.700 0.094 0.000 0.749 22 E HN 0.538 nan 8.360 nan 0.000 0.450 23 S N -1.114 114.600 115.700 0.023 0.000 2.556 23 S HA 0.494 4.964 4.470 -0.000 0.000 0.271 23 S C -0.849 173.695 174.600 -0.094 0.000 1.135 23 S CA -0.374 57.752 58.200 -0.125 0.000 0.858 23 S CB 2.018 64.950 63.200 -0.447 0.000 1.114 23 S HN 0.174 nan 8.310 nan 0.000 0.468 24 T N -0.024 114.463 114.554 -0.111 0.000 2.952 24 T HA 0.645 4.995 4.350 -0.000 0.000 0.305 24 T C -1.551 173.116 174.700 -0.055 0.000 1.064 24 T CA -0.785 61.279 62.100 -0.059 0.000 1.008 24 T CB 1.171 70.020 68.868 -0.032 0.000 1.078 24 T HN 0.547 nan 8.240 nan 0.000 0.459 25 D N 1.171 121.571 120.400 -0.000 0.000 2.348 25 D HA 0.562 5.202 4.640 -0.000 0.000 0.249 25 D C 0.006 176.352 176.300 0.077 0.000 1.110 25 D CA -0.341 53.704 54.000 0.076 0.000 0.967 25 D CB 1.396 42.309 40.800 0.187 0.000 1.139 25 D HN 0.793 nan 8.370 nan 0.000 0.466 26 V N -2.126 117.809 119.914 0.035 0.000 2.789 26 V HA 0.457 4.577 4.120 -0.000 0.000 0.300 26 V C -3.047 172.846 176.094 -0.335 0.000 1.184 26 V CA -2.230 60.001 62.300 -0.115 0.000 0.930 26 V CB 2.035 33.783 31.823 -0.125 0.000 1.041 26 V HN 0.266 nan 8.190 nan 0.000 0.430 27 P HA 0.140 nan 4.420 nan 0.000 0.263 27 P C 0.412 177.462 177.300 -0.417 0.000 1.168 27 P CA 1.273 63.842 63.100 -0.885 0.000 0.759 27 P CB 0.354 31.662 31.700 -0.653 0.000 0.782 28 A N 3.191 125.822 122.820 -0.314 0.000 2.507 28 A HA 0.403 4.723 4.320 -0.000 0.000 0.235 28 A C 0.476 177.984 177.584 -0.127 0.000 1.070 28 A CA 0.829 52.773 52.037 -0.154 0.000 0.768 28 A CB -0.187 18.775 19.000 -0.064 0.000 1.011 28 A HN 0.481 nan 8.150 nan 0.000 0.502 29 S N 0.188 115.831 115.700 -0.096 0.000 2.561 29 S HA 0.283 4.753 4.470 -0.000 0.000 0.292 29 S C 0.559 175.143 174.600 -0.027 0.000 1.107 29 S CA -0.139 58.030 58.200 -0.053 0.000 0.969 29 S CB 0.669 63.832 63.200 -0.061 0.000 1.150 29 S HN 0.958 nan 8.310 nan 0.000 0.451 30 R N 2.585 123.099 120.500 0.023 0.000 2.136 30 R HA -0.173 4.167 4.340 -0.000 0.000 0.242 30 R C 1.843 178.199 176.300 0.094 0.000 1.131 30 R CA 2.765 58.897 56.100 0.054 0.000 0.937 30 R CB -0.554 29.788 30.300 0.071 0.000 0.863 30 R HN 0.681 nan 8.270 nan 0.000 0.435 31 F N 1.553 121.483 119.950 -0.034 0.000 2.171 31 F HA -0.113 4.413 4.527 -0.000 0.000 0.300 31 F C 1.744 177.513 175.800 -0.051 0.000 1.090 31 F CA 1.576 59.557 58.000 -0.031 0.000 1.293 31 F CB -0.170 38.816 39.000 -0.023 0.000 1.013 31 F HN -0.000 nan 8.300 nan 0.000 0.486 32 K N 0.259 120.507 120.400 -0.254 0.000 2.057 32 K HA -0.182 4.138 4.320 -0.000 0.000 0.207 32 K C 1.962 178.346 176.600 -0.361 0.000 1.049 32 K CA 1.779 57.829 56.287 -0.393 0.000 0.931 32 K CB -0.361 31.987 32.500 -0.253 0.000 0.714 32 K HN 0.417 nan 8.250 nan 0.000 0.440 33 E N 0.950 120.983 120.200 -0.278 0.000 2.085 33 E HA -0.199 4.151 4.350 -0.000 0.000 0.194 33 E C 1.907 178.372 176.600 -0.224 0.000 0.994 33 E CA 0.858 57.053 56.400 -0.342 0.000 0.801 33 E CB -0.024 29.553 29.700 -0.206 0.000 0.743 33 E HN 0.245 nan 8.360 nan 0.000 0.453 34 E N 0.455 120.578 120.200 -0.129 0.000 2.233 34 E HA -0.209 4.141 4.350 -0.000 0.000 0.199 34 E C 2.061 178.602 176.600 -0.099 0.000 1.004 34 E CA 0.960 57.331 56.400 -0.050 0.000 0.819 34 E CB -0.136 29.583 29.700 0.032 0.000 0.738 34 E HN 0.419 nan 8.360 nan 0.000 0.478 35 I N 0.098 120.525 120.570 -0.237 0.000 2.296 35 I HA -0.189 3.981 4.170 -0.000 0.000 0.242 35 I C 2.505 178.549 176.117 -0.122 0.000 1.087 35 I CA 0.356 61.532 61.300 -0.207 0.000 1.393 35 I CB -0.262 37.537 38.000 -0.335 0.000 1.093 35 I HN 0.017 nan 8.210 nan 0.000 0.421 36 L N 0.621 121.733 121.223 -0.185 0.000 2.021 36 L HA -0.293 4.047 4.340 -0.000 0.000 0.215 36 L C 2.830 179.748 176.870 0.080 0.000 1.074 36 L CA 1.513 56.282 54.840 -0.118 0.000 0.760 36 L CB -0.642 41.193 42.059 -0.373 0.000 0.889 36 L HN 0.277 nan 8.230 nan 0.000 0.433 37 R N 0.688 121.264 120.500 0.127 0.000 2.122 37 R HA -0.243 4.097 4.340 -0.000 0.000 0.236 37 R C 2.300 178.696 176.300 0.160 0.000 1.129 37 R CA 2.235 58.496 56.100 0.268 0.000 0.925 37 R CB -0.489 29.938 30.300 0.212 0.000 0.850 37 R HN 0.300 nan 8.270 nan 0.000 0.431 38 I N 1.103 121.735 120.570 0.103 0.000 2.300 38 I HA -0.323 3.847 4.170 -0.000 0.000 0.252 38 I C 2.161 178.366 176.117 0.147 0.000 1.119 38 I CA 0.953 62.315 61.300 0.104 0.000 1.384 38 I CB -0.254 37.794 38.000 0.080 0.000 1.062 38 I HN 0.254 nan 8.210 nan 0.000 0.426 39 L N 0.512 121.827 121.223 0.153 0.000 2.083 39 L HA -0.161 4.179 4.340 -0.000 0.000 0.209 39 L C 2.625 179.637 176.870 0.237 0.000 1.083 39 L CA 2.112 57.093 54.840 0.236 0.000 0.752 39 L CB -1.027 41.126 42.059 0.156 0.000 0.899 39 L HN 0.197 nan 8.230 nan 0.000 0.433 40 A N -1.298 121.629 122.820 0.178 0.000 1.874 40 A HA -0.126 4.194 4.320 -0.000 0.000 0.214 40 A C 2.355 179.987 177.584 0.080 0.000 1.189 40 A CA 0.708 52.823 52.037 0.131 0.000 0.615 40 A CB -0.437 18.640 19.000 0.130 0.000 0.830 40 A HN 0.206 nan 8.150 nan 0.000 0.443 41 R N 0.000 120.551 120.500 0.085 0.000 2.316 41 R HA -0.105 4.235 4.340 -0.000 0.000 0.232 41 R C 0.423 176.744 176.300 0.035 0.000 1.137 41 R CA 1.208 57.341 56.100 0.055 0.000 1.012 41 R CB -0.200 30.139 30.300 0.066 0.000 0.859 41 R HN 0.494 nan 8.270 nan 0.000 0.474 42 E N -1.767 118.458 120.200 0.042 0.000 2.490 42 E HA 0.141 4.491 4.350 -0.000 0.000 0.209 42 E C 0.832 177.295 176.600 -0.229 0.000 0.971 42 E CA 0.669 57.046 56.400 -0.038 0.000 0.988 42 E CB 0.719 30.477 29.700 0.097 0.000 1.029 42 E HN 0.404 nan 8.360 nan 0.000 0.496 43 G N 1.218 109.935 108.800 -0.139 0.000 2.131 43 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.223 43 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.223 43 G C 0.513 175.277 174.900 -0.226 0.000 0.990 43 G CA 0.192 45.184 45.100 -0.180 0.000 0.671 43 G HN 0.229 nan 8.290 nan 0.000 0.521 44 F N 0.538 120.507 119.950 0.032 0.000 2.743 44 F HA 0.434 4.961 4.527 -0.000 0.000 0.297 44 F C 1.533 177.332 175.800 -0.001 0.000 1.131 44 F CA 0.797 58.802 58.000 0.008 0.000 1.426 44 F CB 0.278 39.279 39.000 0.002 0.000 1.116 44 F HN 0.452 nan 8.300 nan 0.000 0.583 45 I N -4.602 116.079 120.570 0.186 0.000 2.841 45 I HA 0.322 4.492 4.170 -0.000 0.000 0.298 45 I C 0.400 176.603 176.117 0.144 0.000 1.304 45 I CA -1.015 60.381 61.300 0.160 0.000 1.019 45 I CB 2.049 40.152 38.000 0.171 0.000 1.282 45 I HN -0.288 nan 8.210 nan 0.000 0.432 46 K N 2.886 123.380 120.400 0.158 0.000 2.026 46 K HA 0.305 4.625 4.320 -0.000 0.000 0.208 46 K C 0.871 177.536 176.600 0.108 0.000 1.048 46 K CA 1.357 57.713 56.287 0.115 0.000 0.929 46 K CB -0.222 32.347 32.500 0.115 0.000 0.713 46 K HN 0.987 nan 8.250 nan 0.000 0.439 47 G N -0.977 107.935 108.800 0.188 0.000 2.327 47 G HA2 0.256 4.216 3.960 -0.000 0.000 0.291 47 G HA3 0.256 4.216 3.960 -0.000 0.000 0.291 47 G C -1.748 173.348 174.900 0.325 0.000 1.290 47 G CA -0.615 44.585 45.100 0.166 0.000 0.857 47 G HN 0.184 nan 8.290 nan 0.000 0.520 48 Y N -1.286 119.131 120.300 0.194 0.000 2.944 48 Y HA 0.901 5.451 4.550 -0.000 0.000 0.312 48 Y C -0.440 175.579 175.900 0.199 0.000 1.417 48 Y CA -0.552 57.661 58.100 0.188 0.000 1.105 48 Y CB 1.468 39.973 38.460 0.076 0.000 1.364 48 Y HN 0.999 nan 8.280 nan 0.000 0.540 49 E N -0.404 120.055 120.200 0.433 0.000 2.879 49 E HA 0.273 4.623 4.350 -0.000 0.000 0.345 49 E C -1.875 174.893 176.600 0.280 0.000 0.955 49 E CA -0.936 55.621 56.400 0.262 0.000 0.801 49 E CB 0.633 30.456 29.700 0.204 0.000 1.324 49 E HN 0.681 nan 8.360 nan 0.000 0.417 50 R N 1.856 122.514 120.500 0.264 0.000 2.494 50 R HA 0.215 4.555 4.340 -0.000 0.000 0.291 50 R C 0.743 177.130 176.300 0.144 0.000 0.953 50 R CA 0.742 56.954 56.100 0.185 0.000 1.098 50 R CB 0.238 30.628 30.300 0.149 0.000 0.911 50 R HN 0.525 nan 8.270 nan 0.000 0.407 51 V N -1.517 118.480 119.914 0.138 0.000 4.114 51 V HA 0.573 4.693 4.120 -0.000 0.000 0.293 51 V C -0.422 175.734 176.094 0.104 0.000 1.371 51 V CA -0.634 61.734 62.300 0.112 0.000 0.929 51 V CB 2.145 34.029 31.823 0.102 0.000 1.281 51 V HN 0.700 nan 8.190 nan 0.000 0.468 52 D N -0.421 120.019 120.400 0.067 0.000 2.738 52 D HA 0.396 5.036 4.640 -0.000 0.000 0.218 52 D C -1.839 174.437 176.300 -0.040 0.000 1.345 52 D CA -0.051 53.975 54.000 0.043 0.000 0.943 52 D CB 2.365 43.188 40.800 0.038 0.000 1.514 52 D HN 0.475 nan 8.370 nan 0.000 0.585 53 V N 4.115 123.949 119.914 -0.133 0.000 2.239 53 V HA 0.280 4.400 4.120 -0.000 0.000 0.267 53 V C 0.012 175.992 176.094 -0.189 0.000 1.056 53 V CA -0.585 61.551 62.300 -0.273 0.000 0.830 53 V CB 0.801 32.212 31.823 -0.688 0.000 1.090 53 V HN 0.668 nan 8.190 nan 0.000 0.459 54 D N 3.696 124.039 120.400 -0.095 0.000 2.809 54 D HA -0.169 4.471 4.640 -0.000 0.000 0.234 54 D C 1.273 177.563 176.300 -0.017 0.000 1.111 54 D CA 1.156 55.124 54.000 -0.053 0.000 0.726 54 D CB -1.145 39.616 40.800 -0.064 0.000 1.089 54 D HN 1.181 nan 8.370 nan 0.000 0.436 55 G N -0.200 108.600 108.800 -0.002 0.000 2.234 55 G HA2 -0.373 3.587 3.960 -0.000 0.000 0.260 55 G HA3 -0.373 3.587 3.960 -0.000 0.000 0.260 55 G C 0.332 175.262 174.900 0.050 0.000 0.987 55 G CA 0.850 45.964 45.100 0.022 0.000 0.625 55 G HN 0.441 nan 8.290 nan 0.000 0.532 56 K N 2.257 122.697 120.400 0.067 0.000 2.227 56 K HA 0.447 4.767 4.320 -0.000 0.000 0.280 56 K C -2.312 174.442 176.600 0.256 0.000 1.041 56 K CA -1.764 54.619 56.287 0.161 0.000 0.905 56 K CB 1.741 34.385 32.500 0.240 0.000 1.068 56 K HN 0.089 nan 8.250 nan 0.000 0.470 57 P HA -0.015 nan 4.420 nan 0.000 0.269 57 P C -1.263 176.190 177.300 0.254 0.000 1.252 57 P CA 0.251 63.465 63.100 0.191 0.000 0.780 57 P CB 0.314 32.068 31.700 0.090 0.000 0.829 58 Y N 2.246 122.550 120.300 0.006 0.000 2.675 58 Y HA 0.534 5.084 4.550 -0.000 0.000 0.328 58 Y C 0.617 176.519 175.900 0.002 0.000 1.092 58 Y CA -1.190 56.906 58.100 -0.006 0.000 1.190 58 Y CB 1.413 39.866 38.460 -0.011 0.000 1.350 58 Y HN 0.158 nan 8.280 nan 0.000 0.525 59 L N 2.056 123.346 121.223 0.112 0.000 2.365 59 L HA 0.553 4.893 4.340 -0.000 0.000 0.273 59 L C -0.460 176.450 176.870 0.067 0.000 1.000 59 L CA -1.086 53.795 54.840 0.068 0.000 0.819 59 L CB 1.675 43.692 42.059 -0.069 0.000 1.284 59 L HN 0.359 nan 8.230 nan 0.000 0.418 60 R N 2.152 122.700 120.500 0.080 0.000 2.265 60 R HA 0.517 4.857 4.340 -0.000 0.000 0.319 60 R C -1.100 175.135 176.300 -0.109 0.000 1.006 60 R CA -0.531 55.527 56.100 -0.070 0.000 0.880 60 R CB 1.783 32.030 30.300 -0.088 0.000 1.077 60 R HN 0.302 nan 8.270 nan 0.000 0.454 61 V N 5.833 125.619 119.914 -0.214 0.000 2.350 61 V HA 0.276 4.396 4.120 -0.000 0.000 0.285 61 V C -0.850 175.118 176.094 -0.211 0.000 1.014 61 V CA -0.852 61.388 62.300 -0.100 0.000 0.831 61 V CB 1.150 32.957 31.823 -0.027 0.000 1.000 61 V HN 0.546 nan 8.190 nan 0.000 0.433 62 Y N 5.038 125.413 120.300 0.124 0.000 2.425 62 Y HA 0.444 4.994 4.550 -0.000 0.000 0.347 62 Y C 0.216 176.202 175.900 0.142 0.000 0.976 62 Y CA -0.857 57.315 58.100 0.120 0.000 1.190 62 Y CB 0.723 39.239 38.460 0.094 0.000 1.136 62 Y HN 0.341 nan 8.280 nan 0.000 0.517 63 L N 3.797 125.196 121.223 0.292 0.000 2.395 63 L HA 0.350 4.690 4.340 -0.000 0.000 0.269 63 L C 0.171 177.283 176.870 0.404 0.000 1.133 63 L CA -0.674 54.333 54.840 0.278 0.000 0.812 63 L CB 0.966 43.177 42.059 0.254 0.000 1.125 63 L HN 0.575 nan 8.230 nan 0.000 0.452 64 K N 1.690 122.202 120.400 0.188 0.000 2.138 64 K HA 0.555 4.875 4.320 -0.000 0.000 0.263 64 K C -1.495 175.200 176.600 0.158 0.000 0.965 64 K CA -0.369 56.064 56.287 0.243 0.000 0.868 64 K CB 1.117 33.689 32.500 0.120 0.000 1.083 64 K HN 0.326 nan 8.250 nan 0.000 0.443 65 Y N -0.364 119.983 120.300 0.078 0.000 2.677 65 Y HA 0.431 4.981 4.550 -0.000 0.000 0.334 65 Y C 0.664 176.597 175.900 0.056 0.000 1.154 65 Y CA -0.942 57.208 58.100 0.082 0.000 1.070 65 Y CB 1.169 39.709 38.460 0.133 0.000 1.294 65 Y HN 0.734 nan 8.280 nan 0.000 0.475 66 G N 0.474 109.417 108.800 0.238 0.000 2.510 66 G HA2 0.577 4.537 3.960 -0.000 0.000 0.280 66 G HA3 0.577 4.537 3.960 -0.000 0.000 0.280 66 G C -2.619 172.338 174.900 0.095 0.000 1.386 66 G CA -1.336 43.845 45.100 0.135 0.000 1.047 66 G HN 0.395 nan 8.290 nan 0.000 0.527 67 P HA 0.322 nan 4.420 nan 0.000 0.285 67 P C -0.367 176.933 177.300 -0.001 0.000 1.269 67 P CA -0.798 62.314 63.100 0.021 0.000 0.844 67 P CB 1.684 33.397 31.700 0.021 0.000 1.094 68 R N 1.298 121.781 120.500 -0.029 0.000 2.758 68 R HA 0.047 4.387 4.340 -0.000 0.000 0.263 68 R C 0.335 176.622 176.300 -0.022 0.000 1.010 68 R CA 0.531 56.602 56.100 -0.048 0.000 1.114 68 R CB 0.363 30.630 30.300 -0.054 0.000 0.985 68 R HN 0.491 nan 8.270 nan 0.000 0.439 69 R N 0.648 121.134 120.500 -0.024 0.000 3.006 69 R HA 0.316 4.656 4.340 -0.000 0.000 0.235 69 R C -0.546 175.751 176.300 -0.005 0.000 1.362 69 R CA -0.769 55.328 56.100 -0.003 0.000 1.067 69 R CB 1.471 31.777 30.300 0.010 0.000 1.396 69 R HN 0.661 nan 8.270 nan 0.000 0.504 70 Q N -0.553 119.249 119.800 0.004 0.000 2.572 70 Q HA 0.602 4.942 4.340 -0.000 0.000 0.284 70 Q C -0.180 175.825 176.000 0.008 0.000 1.091 70 Q CA -0.988 54.817 55.803 0.003 0.000 0.840 70 Q CB 1.567 30.308 28.738 0.006 0.000 1.433 70 Q HN 0.746 nan 8.270 nan 0.000 0.471 71 G N 0.585 109.389 108.800 0.007 0.000 2.888 71 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.441 71 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.441 71 G C -2.546 172.360 174.900 0.010 0.000 1.461 71 G CA -0.992 44.114 45.100 0.010 0.000 0.897 71 G HN 0.474 nan 8.290 nan 0.000 0.547 72 P HA 0.297 nan 4.420 nan 0.000 0.266 72 P C 0.202 177.511 177.300 0.015 0.000 1.186 72 P CA 1.497 64.604 63.100 0.013 0.000 0.767 72 P CB 0.304 32.013 31.700 0.015 0.000 0.820 73 D N 2.661 123.069 120.400 0.013 0.000 4.028 73 D HA -0.121 4.519 4.640 -0.000 0.000 0.233 73 D C -1.604 174.700 176.300 0.007 0.000 1.080 73 D CA 0.088 54.098 54.000 0.016 0.000 1.181 73 D CB -0.232 40.588 40.800 0.034 0.000 0.815 73 D HN 0.275 nan 8.370 nan 0.000 0.401 74 P HA -0.017 nan 4.420 nan 0.000 0.253 74 P C 0.129 177.390 177.300 -0.065 0.000 1.260 74 P CA -0.007 63.075 63.100 -0.031 0.000 0.800 74 P CB 0.189 31.867 31.700 -0.038 0.000 1.162 75 R N 2.410 122.866 120.500 -0.073 0.000 2.538 75 R HA 0.122 4.462 4.340 -0.000 0.000 0.282 75 R C -1.778 174.471 176.300 -0.085 0.000 1.009 75 R CA -1.197 54.798 56.100 -0.174 0.000 1.063 75 R CB -0.531 29.719 30.300 -0.083 0.000 0.945 75 R HN 0.257 nan 8.270 nan 0.000 0.414 76 P HA -0.055 nan 4.420 nan 0.000 0.272 76 P C -0.567 176.825 177.300 0.154 0.000 1.230 76 P CA -0.142 62.963 63.100 0.009 0.000 0.788 76 P CB 0.635 32.328 31.700 -0.012 0.000 0.949 77 E N 0.714 120.997 120.200 0.138 0.000 2.409 77 E HA 0.003 4.353 4.350 -0.000 0.000 0.257 77 E C -0.127 176.529 176.600 0.094 0.000 1.150 77 E CA -0.385 56.095 56.400 0.134 0.000 0.942 77 E CB 0.400 30.185 29.700 0.143 0.000 0.979 77 E HN 0.285 nan 8.360 nan 0.000 0.447 78 Q N 1.603 121.332 119.800 -0.119 0.000 2.230 78 Q HA 0.139 4.479 4.340 -0.000 0.000 0.248 78 Q C 0.631 176.350 176.000 -0.468 0.000 0.915 78 Q CA -0.215 55.403 55.803 -0.309 0.000 0.900 78 Q CB 1.945 30.427 28.738 -0.428 0.000 1.229 78 Q HN 0.521 nan 8.270 nan 0.000 0.439 79 V N 1.716 121.461 119.914 -0.281 0.000 2.535 79 V HA -0.012 4.108 4.120 -0.000 0.000 0.246 79 V C 0.906 177.048 176.094 0.079 0.000 1.045 79 V CA 1.155 63.416 62.300 -0.066 0.000 1.058 79 V CB 0.198 32.011 31.823 -0.017 0.000 0.689 79 V HN 0.571 nan 8.190 nan 0.000 0.461 80 I N -0.008 120.501 120.570 -0.102 0.000 2.371 80 I HA 0.301 4.471 4.170 -0.000 0.000 0.282 80 I C 0.652 176.630 176.117 -0.231 0.000 1.031 80 I CA -0.340 60.903 61.300 -0.095 0.000 1.180 80 I CB 1.124 39.004 38.000 -0.200 0.000 1.336 80 I HN 0.213 nan 8.210 nan 0.000 0.467 81 H N 3.321 122.267 119.070 -0.206 0.000 2.525 81 H HA 0.139 4.695 4.556 -0.000 0.000 0.275 81 H C 0.201 175.224 175.328 -0.509 0.000 0.984 81 H CA 0.503 56.373 56.048 -0.297 0.000 1.264 81 H CB 0.108 29.729 29.762 -0.235 0.000 1.432 81 H HN 0.646 nan 8.280 nan 0.000 0.549 82 H N -1.039 117.604 119.070 -0.712 0.000 3.123 82 H HA 0.383 4.939 4.556 -0.000 0.000 0.346 82 H C -1.781 173.180 175.328 -0.612 0.000 1.138 82 H CA -0.955 54.623 56.048 -0.784 0.000 1.273 82 H CB 1.667 30.635 29.762 -1.324 0.000 1.926 82 H HN 0.145 nan 8.280 nan 0.000 0.524 83 I N 6.297 126.864 120.570 -0.005 0.000 2.598 83 I HA 0.275 4.445 4.170 -0.000 0.000 0.277 83 I C -1.684 174.386 176.117 -0.078 0.000 1.179 83 I CA -0.397 60.885 61.300 -0.030 0.000 1.081 83 I CB 0.528 38.416 38.000 -0.188 0.000 1.272 83 I HN 0.758 nan 8.210 nan 0.000 0.471 84 R N 5.760 126.240 120.500 -0.033 0.000 2.803 84 R HA 0.621 4.961 4.340 -0.000 0.000 0.276 84 R C -0.905 175.375 176.300 -0.034 0.000 0.978 84 R CA -0.968 55.074 56.100 -0.097 0.000 0.939 84 R CB 1.834 32.022 30.300 -0.187 0.000 1.179 84 R HN 0.537 nan 8.270 nan 0.000 0.472 85 R N 2.080 122.552 120.500 -0.047 0.000 2.539 85 R HA 0.134 4.474 4.340 -0.000 0.000 0.275 85 R C 0.272 176.562 176.300 -0.016 0.000 1.077 85 R CA -0.379 55.705 56.100 -0.027 0.000 1.097 85 R CB 0.632 30.913 30.300 -0.033 0.000 1.018 85 R HN 0.660 nan 8.270 nan 0.000 0.483 86 I N 0.838 121.405 120.570 -0.005 0.000 4.518 86 I HA -0.017 4.153 4.170 -0.000 0.000 0.231 86 I C 0.842 176.939 176.117 -0.034 0.000 1.003 86 I CA 0.518 61.813 61.300 -0.008 0.000 1.610 86 I CB -1.389 36.616 38.000 0.007 0.000 1.481 86 I HN 0.541 nan 8.210 nan 0.000 0.462 87 S N 3.230 118.901 115.700 -0.048 0.000 2.555 87 S HA 0.009 4.479 4.470 -0.000 0.000 0.293 87 S C 0.039 174.599 174.600 -0.065 0.000 1.248 87 S CA 0.103 58.243 58.200 -0.099 0.000 1.096 87 S CB -0.474 62.639 63.200 -0.144 0.000 0.881 87 S HN 0.189 nan 8.310 nan 0.000 0.498 88 K N 5.276 125.634 120.400 -0.071 0.000 2.258 88 K HA 0.424 4.744 4.320 -0.000 0.000 0.236 88 K C -1.639 174.935 176.600 -0.044 0.000 1.008 88 K CA -2.423 53.837 56.287 -0.044 0.000 0.869 88 K CB 0.955 33.431 32.500 -0.040 0.000 1.171 88 K HN 0.293 nan 8.250 nan 0.000 0.447 89 P HA -0.189 nan 4.420 nan 0.000 0.215 89 P C 1.180 178.467 177.300 -0.022 0.000 1.157 89 P CA 1.622 64.713 63.100 -0.015 0.000 0.868 89 P CB 0.007 31.704 31.700 -0.006 0.000 0.788 90 G N -0.754 108.031 108.800 -0.025 0.000 2.484 90 G HA2 -0.164 3.796 3.960 -0.000 0.000 0.218 90 G HA3 -0.164 3.796 3.960 -0.000 0.000 0.218 90 G C 1.115 175.994 174.900 -0.034 0.000 1.130 90 G CA -0.012 45.073 45.100 -0.024 0.000 0.784 90 G HN 0.274 nan 8.290 nan 0.000 0.543 91 R N 0.220 120.688 120.500 -0.052 0.000 2.680 91 R HA 0.231 4.571 4.340 -0.000 0.000 0.278 91 R C -0.588 175.636 176.300 -0.127 0.000 1.582 91 R CA -0.773 55.284 56.100 -0.072 0.000 1.177 91 R CB 0.489 30.754 30.300 -0.059 0.000 1.232 91 R HN -0.043 nan 8.270 nan 0.000 0.528 92 R N 1.544 121.935 120.500 -0.183 0.000 2.643 92 R HA 0.202 4.542 4.340 -0.000 0.000 0.270 92 R C -0.399 175.615 176.300 -0.478 0.000 1.061 92 R CA -0.276 55.587 56.100 -0.395 0.000 1.107 92 R CB 1.097 31.066 30.300 -0.550 0.000 0.999 92 R HN 0.244 nan 8.270 nan 0.000 0.460 93 V N 5.176 124.752 119.914 -0.563 0.000 2.340 93 V HA 0.242 4.362 4.120 -0.000 0.000 0.277 93 V C -1.161 174.714 176.094 -0.365 0.000 1.017 93 V CA -0.749 61.338 62.300 -0.355 0.000 0.820 93 V CB 0.569 32.297 31.823 -0.158 0.000 1.028 93 V HN 0.490 nan 8.190 nan 0.000 0.436 94 Y N 3.700 124.005 120.300 0.008 0.000 2.331 94 Y HA 0.675 5.225 4.550 -0.000 0.000 0.338 94 Y C 0.233 176.138 175.900 0.009 0.000 0.992 94 Y CA -1.275 56.829 58.100 0.007 0.000 1.121 94 Y CB 1.975 40.435 38.460 0.000 0.000 1.184 94 Y HN 0.482 nan 8.280 nan 0.000 0.469 95 V N 0.159 120.167 119.914 0.157 0.000 2.628 95 V HA 0.986 5.106 4.120 -0.000 0.000 0.306 95 V C 0.319 176.459 176.094 0.077 0.000 1.045 95 V CA -1.066 61.288 62.300 0.091 0.000 0.905 95 V CB 1.466 33.326 31.823 0.062 0.000 0.997 95 V HN 0.875 nan 8.190 nan 0.000 0.436 96 G N 1.249 110.082 108.800 0.056 0.000 2.444 96 G HA2 0.408 4.368 3.960 -0.000 0.000 0.268 96 G HA3 0.408 4.368 3.960 -0.000 0.000 0.268 96 G C 0.785 175.706 174.900 0.035 0.000 1.203 96 G CA 0.148 45.272 45.100 0.040 0.000 0.835 96 G HN 1.329 nan 8.290 nan 0.000 0.543 97 V N 2.111 122.042 119.914 0.029 0.000 2.233 97 V HA -0.283 3.837 4.120 -0.000 0.000 0.252 97 V C 2.679 178.786 176.094 0.023 0.000 1.063 97 V CA 2.895 65.210 62.300 0.026 0.000 1.032 97 V CB -0.491 31.345 31.823 0.021 0.000 0.645 97 V HN 0.854 nan 8.190 nan 0.000 0.446 98 K N -0.079 120.332 120.400 0.019 0.000 2.442 98 K HA -0.144 4.176 4.320 -0.000 0.000 0.199 98 K C 1.289 177.900 176.600 0.017 0.000 1.044 98 K CA 1.605 57.902 56.287 0.016 0.000 0.941 98 K CB -0.215 32.293 32.500 0.013 0.000 0.759 98 K HN 0.705 nan 8.250 nan 0.000 0.472 99 E N 0.649 120.862 120.200 0.021 0.000 2.569 99 E HA 0.167 4.517 4.350 -0.000 0.000 0.205 99 E C -0.439 176.176 176.600 0.025 0.000 1.006 99 E CA -0.208 56.205 56.400 0.022 0.000 0.985 99 E CB 0.380 30.095 29.700 0.025 0.000 1.060 99 E HN 0.205 nan 8.360 nan 0.000 0.460 100 I N 2.860 123.445 120.570 0.026 0.000 2.371 100 I HA 0.178 4.348 4.170 -0.000 0.000 0.290 100 I C -1.964 174.167 176.117 0.023 0.000 1.028 100 I CA -2.156 59.162 61.300 0.029 0.000 1.345 100 I CB 0.421 38.440 38.000 0.031 0.000 1.407 100 I HN -0.167 nan 8.210 nan 0.000 0.501 101 P HA 0.029 nan 4.420 nan 0.000 0.267 101 P C -0.291 177.017 177.300 0.014 0.000 1.200 101 P CA -0.313 62.799 63.100 0.019 0.000 0.772 101 P CB 0.374 32.090 31.700 0.028 0.000 0.855 102 R N 1.477 121.977 120.500 -0.000 0.000 3.534 102 R HA 0.221 4.561 4.340 -0.000 0.000 0.312 102 R C -0.753 175.528 176.300 -0.031 0.000 1.419 102 R CA -0.543 55.550 56.100 -0.012 0.000 1.262 102 R CB -0.798 29.490 30.300 -0.020 0.000 1.437 102 R HN 0.107 nan 8.270 nan 0.000 0.627 103 V N 2.333 122.238 119.914 -0.016 0.000 3.084 103 V HA -0.270 3.850 4.120 -0.000 0.000 0.286 103 V C 1.057 177.072 176.094 -0.132 0.000 1.236 103 V CA 1.269 63.545 62.300 -0.039 0.000 1.329 103 V CB -1.154 30.684 31.823 0.026 0.000 0.795 103 V HN 0.864 nan 8.190 nan 0.000 0.435 104 R N 3.988 124.326 120.500 -0.270 0.000 3.127 104 R HA -0.262 4.078 4.340 -0.000 0.000 0.247 104 R C 1.392 177.548 176.300 -0.241 0.000 0.896 104 R CA 0.733 56.582 56.100 -0.417 0.000 0.624 104 R CB -0.613 29.265 30.300 -0.703 0.000 1.154 104 R HN 0.836 nan 8.270 nan 0.000 0.474 105 R N -2.577 117.825 120.500 -0.164 0.000 4.074 105 R HA -0.280 4.060 4.340 -0.000 0.000 0.379 105 R C 1.051 177.307 176.300 -0.074 0.000 0.711 105 R CA 2.835 58.871 56.100 -0.107 0.000 1.712 105 R CB -1.721 28.512 30.300 -0.111 0.000 2.173 105 R HN 0.980 nan 8.270 nan 0.000 0.449 106 G N -2.284 106.471 108.800 -0.076 0.000 3.724 106 G HA2 -0.076 3.884 3.960 -0.000 0.000 0.212 106 G HA3 -0.076 3.884 3.960 -0.000 0.000 0.212 106 G C 1.004 175.889 174.900 -0.024 0.000 0.928 106 G CA 0.243 45.321 45.100 -0.037 0.000 0.879 106 G HN 0.119 nan 8.290 nan 0.000 0.424 107 L N 1.621 122.812 121.223 -0.053 0.000 2.089 107 L HA 0.063 4.403 4.340 -0.000 0.000 0.213 107 L C 2.111 179.015 176.870 0.056 0.000 1.079 107 L CA 1.457 56.282 54.840 -0.024 0.000 0.758 107 L CB -0.631 41.379 42.059 -0.082 0.000 0.891 107 L HN 0.387 nan 8.230 nan 0.000 0.433 108 G N -1.064 107.752 108.800 0.027 0.000 2.557 108 G HA2 0.490 4.450 3.960 -0.000 0.000 0.292 108 G HA3 0.490 4.450 3.960 -0.000 0.000 0.292 108 G C -0.921 174.080 174.900 0.168 0.000 1.237 108 G CA -0.445 44.751 45.100 0.160 0.000 0.978 108 G HN 0.025 nan 8.290 nan 0.000 0.498 109 I N -0.953 119.739 120.570 0.203 0.000 2.689 109 I HA 0.646 4.816 4.170 -0.000 0.000 0.299 109 I C -0.526 175.644 176.117 0.088 0.000 1.059 109 I CA -1.335 60.062 61.300 0.162 0.000 1.055 109 I CB 2.266 40.426 38.000 0.268 0.000 1.243 109 I HN 0.543 nan 8.210 nan 0.000 0.425 110 A N 8.340 131.205 122.820 0.074 0.000 2.893 110 A HA 0.509 4.829 4.320 -0.000 0.000 0.333 110 A C -0.228 177.389 177.584 0.056 0.000 1.152 110 A CA -0.511 51.560 52.037 0.056 0.000 0.782 110 A CB -0.148 18.884 19.000 0.053 0.000 1.108 110 A HN 0.634 nan 8.150 nan 0.000 0.469 111 I N 1.029 121.627 120.570 0.047 0.000 3.332 111 I HA 0.257 4.427 4.170 -0.000 0.000 0.280 111 I C 0.183 176.341 176.117 0.068 0.000 1.285 111 I CA 0.452 61.783 61.300 0.051 0.000 1.347 111 I CB 0.424 38.438 38.000 0.022 0.000 1.353 111 I HN 0.694 nan 8.210 nan 0.000 0.611 112 L N 0.529 121.808 121.223 0.092 0.000 3.025 112 L HA 0.355 4.695 4.340 -0.000 0.000 0.240 112 L C -0.888 176.074 176.870 0.153 0.000 0.985 112 L CA -0.613 54.300 54.840 0.121 0.000 1.029 112 L CB 1.381 43.498 42.059 0.097 0.000 1.519 112 L HN 0.415 nan 8.230 nan 0.000 0.422 113 S N 0.361 116.169 115.700 0.179 0.000 2.480 113 S HA 0.933 5.403 4.470 -0.000 0.000 0.286 113 S C -0.186 174.461 174.600 0.078 0.000 1.180 113 S CA 0.579 58.871 58.200 0.153 0.000 1.075 113 S CB 0.613 63.878 63.200 0.108 0.000 0.996 113 S HN 1.269 nan 8.310 nan 0.000 0.487 114 T N 1.023 115.608 114.554 0.052 0.000 2.812 114 T HA 0.428 4.778 4.350 -0.000 0.000 0.294 114 T C 1.062 175.763 174.700 0.001 0.000 1.159 114 T CA -0.577 61.536 62.100 0.022 0.000 1.008 114 T CB 0.799 69.687 68.868 0.033 0.000 1.289 114 T HN 0.324 nan 8.240 nan 0.000 0.514 115 S N 0.566 116.259 115.700 -0.012 0.000 2.402 115 S HA -0.078 4.392 4.470 -0.000 0.000 0.233 115 S C 1.353 175.952 174.600 -0.002 0.000 1.030 115 S CA 0.928 59.117 58.200 -0.018 0.000 1.003 115 S CB -0.333 62.855 63.200 -0.019 0.000 0.813 115 S HN 0.619 nan 8.310 nan 0.000 0.477 116 K N 1.721 122.128 120.400 0.011 0.000 2.627 116 K HA 0.368 4.688 4.320 -0.000 0.000 0.212 116 K C 1.160 177.780 176.600 0.034 0.000 1.041 116 K CA 0.389 56.688 56.287 0.020 0.000 1.205 116 K CB -0.622 31.892 32.500 0.022 0.000 0.936 116 K HN 0.395 nan 8.250 nan 0.000 0.489 117 G N 0.182 109.004 108.800 0.037 0.000 2.568 117 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.222 117 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.222 117 G C -0.700 174.256 174.900 0.094 0.000 1.321 117 G CA -0.520 44.618 45.100 0.063 0.000 0.893 117 G HN 0.010 nan 8.290 nan 0.000 0.569 118 V N 1.776 121.765 119.914 0.124 0.000 2.339 118 V HA 0.523 4.643 4.120 -0.000 0.000 0.261 118 V C 0.805 176.958 176.094 0.098 0.000 1.058 118 V CA -0.030 62.356 62.300 0.144 0.000 0.897 118 V CB 0.148 32.068 31.823 0.161 0.000 1.052 118 V HN 0.619 nan 8.190 nan 0.000 0.480 119 L N 4.243 125.519 121.223 0.088 0.000 2.330 119 L HA 0.692 5.032 4.340 -0.000 0.000 0.271 119 L C 0.820 177.733 176.870 0.071 0.000 1.013 119 L CA -0.578 54.305 54.840 0.071 0.000 0.816 119 L CB 2.118 44.213 42.059 0.059 0.000 1.287 119 L HN 0.645 nan 8.230 nan 0.000 0.435 120 T N -3.645 110.949 114.554 0.066 0.000 2.814 120 T HA 0.096 4.446 4.350 -0.000 0.000 0.284 120 T C 0.956 175.692 174.700 0.060 0.000 0.998 120 T CA -0.220 61.921 62.100 0.069 0.000 0.935 120 T CB 0.937 69.852 68.868 0.077 0.000 1.167 120 T HN 0.773 nan 8.240 nan 0.000 0.545 121 D N 0.880 121.316 120.400 0.059 0.000 2.108 121 D HA -0.252 4.388 4.640 -0.000 0.000 0.190 121 D C 1.908 178.233 176.300 0.041 0.000 0.995 121 D CA 1.297 55.327 54.000 0.049 0.000 0.834 121 D CB -0.403 40.425 40.800 0.046 0.000 0.967 121 D HN 0.624 nan 8.370 nan 0.000 0.446 122 R N 0.946 121.470 120.500 0.040 0.000 2.096 122 R HA -0.083 4.257 4.340 -0.000 0.000 0.235 122 R C 2.592 178.911 176.300 0.032 0.000 1.127 122 R CA 1.248 57.368 56.100 0.032 0.000 0.968 122 R CB -0.258 30.060 30.300 0.030 0.000 0.861 122 R HN 0.476 nan 8.270 nan 0.000 0.440 123 E N 0.995 121.218 120.200 0.038 0.000 2.005 123 E HA -0.194 4.156 4.350 -0.000 0.000 0.198 123 E C 2.156 178.777 176.600 0.034 0.000 1.010 123 E CA 1.269 57.691 56.400 0.037 0.000 0.825 123 E CB -0.250 29.477 29.700 0.044 0.000 0.769 123 E HN 0.340 nan 8.360 nan 0.000 0.456 124 A N 1.305 124.148 122.820 0.039 0.000 2.042 124 A HA -0.261 4.059 4.320 -0.000 0.000 0.222 124 A C 2.057 179.659 177.584 0.030 0.000 1.167 124 A CA 1.605 53.664 52.037 0.037 0.000 0.649 124 A CB -0.518 18.509 19.000 0.044 0.000 0.809 124 A HN 0.102 nan 8.150 nan 0.000 0.457 125 R N -0.818 119.700 120.500 0.029 0.000 2.073 125 R HA -0.067 4.273 4.340 -0.000 0.000 0.229 125 R C 2.355 178.666 176.300 0.019 0.000 1.120 125 R CA 1.585 57.699 56.100 0.023 0.000 0.967 125 R CB -0.188 30.125 30.300 0.022 0.000 0.862 125 R HN 0.603 nan 8.270 nan 0.000 0.436 126 K N 0.344 120.756 120.400 0.020 0.000 2.025 126 K HA -0.074 4.246 4.320 -0.000 0.000 0.207 126 K C 1.949 178.559 176.600 0.016 0.000 1.049 126 K CA 0.868 57.165 56.287 0.017 0.000 0.933 126 K CB 0.087 32.597 32.500 0.017 0.000 0.714 126 K HN 0.087 nan 8.250 nan 0.000 0.438 127 L N 0.522 121.756 121.223 0.019 0.000 2.131 127 L HA -0.050 4.290 4.340 -0.000 0.000 0.210 127 L C 0.903 177.782 176.870 0.015 0.000 1.092 127 L CA 1.819 56.670 54.840 0.017 0.000 0.759 127 L CB -1.411 40.661 42.059 0.021 0.000 0.903 127 L HN 0.656 nan 8.230 nan 0.000 0.435 128 G N -0.160 108.650 108.800 0.016 0.000 2.799 128 G HA2 -0.097 3.863 3.960 -0.000 0.000 0.271 128 G HA3 -0.097 3.863 3.960 -0.000 0.000 0.271 128 G C 0.213 175.121 174.900 0.014 0.000 1.067 128 G CA 0.332 45.441 45.100 0.014 0.000 1.251 128 G HN 0.319 nan 8.290 nan 0.000 0.560 129 V N -0.966 118.959 119.914 0.018 0.000 5.713 129 V HA 1.030 5.150 4.120 -0.000 0.000 0.090 129 V C 1.509 177.617 176.094 0.023 0.000 0.847 129 V CA 0.689 63.000 62.300 0.018 0.000 1.307 129 V CB 0.616 32.451 31.823 0.019 0.000 2.300 129 V HN 2.600 nan 8.190 nan 0.000 0.453 130 G N -1.532 107.288 108.800 0.032 0.000 2.515 130 G HA2 0.534 4.494 3.960 -0.000 0.000 0.686 130 G HA3 0.534 4.494 3.960 -0.000 0.000 0.686 130 G C -0.120 174.811 174.900 0.050 0.000 1.274 130 G CA -0.107 45.020 45.100 0.045 0.000 0.874 130 G HN 2.499 nan 8.290 nan 0.000 0.631 131 G N -0.995 107.856 108.800 0.085 0.000 2.392 131 G HA2 0.588 4.548 3.960 -0.000 0.000 0.260 131 G HA3 0.588 4.548 3.960 -0.000 0.000 0.260 131 G C -0.579 174.461 174.900 0.233 0.000 1.226 131 G CA 0.277 45.444 45.100 0.112 0.000 0.913 131 G HN 1.249 nan 8.290 nan 0.000 0.483 132 E N 0.813 121.199 120.200 0.311 0.000 1.833 132 E HA 0.146 4.496 4.350 -0.000 0.000 0.258 132 E C 0.408 177.109 176.600 0.168 0.000 1.257 132 E CA -0.364 56.250 56.400 0.357 0.000 1.003 132 E CB -0.248 29.689 29.700 0.395 0.000 1.068 132 E HN 0.412 nan 8.360 nan 0.000 0.422 133 L N 6.558 127.848 121.223 0.111 0.000 2.891 133 L HA -0.143 4.197 4.340 -0.000 0.000 0.290 133 L C 1.056 177.966 176.870 0.066 0.000 1.093 133 L CA -0.425 54.461 54.840 0.076 0.000 1.108 133 L CB 0.133 42.220 42.059 0.046 0.000 1.488 133 L HN 0.725 nan 8.230 nan 0.000 0.447 134 I N 3.499 124.128 120.570 0.098 0.000 2.163 134 I HA -0.193 3.977 4.170 -0.000 0.000 0.243 134 I C 1.176 177.318 176.117 0.043 0.000 1.085 134 I CA 1.282 62.641 61.300 0.098 0.000 1.347 134 I CB -1.417 36.665 38.000 0.137 0.000 1.044 134 I HN 0.855 nan 8.210 nan 0.000 0.408 135 C N -0.618 118.701 119.300 0.032 0.000 3.241 135 C HA 0.615 5.075 4.460 -0.000 0.000 0.354 135 C C -1.247 173.759 174.990 0.027 0.000 1.462 135 C CA -1.001 58.027 59.018 0.017 0.000 1.169 135 C CB 1.354 29.084 27.740 -0.017 0.000 1.618 135 C HN 0.550 nan 8.230 nan 0.000 0.429 136 E N 0.733 120.954 120.200 0.036 0.000 2.331 136 E HA 0.817 5.167 4.350 -0.000 0.000 0.275 136 E C -1.566 175.017 176.600 -0.028 0.000 0.895 136 E CA -0.756 55.670 56.400 0.043 0.000 0.753 136 E CB 2.289 32.059 29.700 0.117 0.000 1.216 136 E HN 0.946 nan 8.360 nan 0.000 0.434 137 V N 2.442 122.285 119.914 -0.118 0.000 3.012 137 V HA 0.676 4.796 4.120 -0.000 0.000 0.307 137 V C -0.905 175.066 176.094 -0.205 0.000 1.166 137 V CA -0.593 61.502 62.300 -0.341 0.000 0.974 137 V CB 1.562 33.010 31.823 -0.624 0.000 1.040 137 V HN 0.930 nan 8.190 nan 0.000 0.428 138 W N 0.000 121.100 121.300 -0.333 0.000 2.388 138 W HA 0.000 4.660 4.660 -0.000 0.000 0.303 138 W CA 0.000 57.336 57.345 -0.016 0.000 1.226 138 W CB 0.000 29.396 29.460 -0.106 0.000 1.126 138 W HN 0.000 nan 8.180 nan 0.000 0.535