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 3e1p_1_C DATA FIRST_RESID 1 DATA SEQUENCE MKGDTKVINY LNKLLGNELV AINQYFLHAR MFKNWGLKRL NDVEYHESID DATA SEQUENCE EMKHADRYIE RILFLEGLPN LQDLGKLNIG EDVEEMLRSD LALELDGAKN DATA SEQUENCE LREAIGYADS VHDYVSRDMM IEILRDEEGH IDWLETELDL IQKMGLQNYL DATA SEQUENCE QAQIREEG 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 0.000 176.082 176.300 -0.363 0.000 1.140 1 M CA 0.000 55.055 55.300 -0.408 0.000 0.988 1 M CB 0.000 32.306 32.600 -0.491 0.000 1.302 2 K N 2.594 122.880 120.400 -0.189 0.000 2.402 2 K HA 0.344 4.664 4.320 -0.000 0.000 0.285 2 K C 0.315 176.849 176.600 -0.111 0.000 1.054 2 K CA 0.356 56.564 56.287 -0.131 0.000 1.001 2 K CB 0.729 33.184 32.500 -0.075 0.000 0.946 2 K HN 0.807 nan 8.250 nan 0.000 0.473 3 G N 2.684 111.424 108.800 -0.100 0.000 2.547 3 G HA2 -0.000 3.960 3.960 -0.000 0.000 0.291 3 G HA3 -0.000 3.960 3.960 -0.000 0.000 0.291 3 G C -0.733 174.164 174.900 -0.005 0.000 1.211 3 G CA -0.527 44.545 45.100 -0.046 0.000 0.950 3 G HN 0.712 nan 8.290 nan 0.000 0.504 4 D N -1.292 119.126 120.400 0.030 0.000 2.425 4 D HA 0.225 4.865 4.640 -0.000 0.000 0.247 4 D C 1.653 177.999 176.300 0.077 0.000 1.147 4 D CA 0.121 54.161 54.000 0.066 0.000 0.879 4 D CB 0.866 41.729 40.800 0.106 0.000 1.179 4 D HN 0.147 nan 8.370 nan 0.000 0.456 5 T N 3.062 117.649 114.554 0.055 0.000 2.720 5 T HA -0.191 4.159 4.350 -0.000 0.000 0.268 5 T C 1.671 176.379 174.700 0.014 0.000 1.037 5 T CA 1.159 63.273 62.100 0.024 0.000 1.144 5 T CB -0.113 68.756 68.868 0.002 0.000 0.864 5 T HN 0.439 nan 8.240 nan 0.000 0.444 6 K N 0.598 121.018 120.400 0.034 0.000 2.155 6 K HA -0.017 4.303 4.320 -0.000 0.000 0.203 6 K C 2.155 178.795 176.600 0.067 0.000 1.052 6 K CA 0.567 56.804 56.287 -0.083 0.000 0.948 6 K CB -0.141 32.201 32.500 -0.264 0.000 0.728 6 K HN 0.120 nan 8.250 nan 0.000 0.448 7 V N 1.652 121.744 119.914 0.297 0.000 2.255 7 V HA -0.288 3.832 4.120 -0.000 0.000 0.247 7 V C 2.201 178.413 176.094 0.197 0.000 1.051 7 V CA 1.873 64.371 62.300 0.331 0.000 1.018 7 V CB -0.355 31.619 31.823 0.253 0.000 0.641 7 V HN 0.317 nan 8.190 nan 0.000 0.445 8 I N 0.609 121.246 120.570 0.113 0.000 2.151 8 I HA -0.285 3.885 4.170 -0.000 0.000 0.243 8 I C 2.390 178.523 176.117 0.026 0.000 1.080 8 I CA 1.726 63.066 61.300 0.066 0.000 1.339 8 I CB -0.621 37.399 38.000 0.034 0.000 1.039 8 I HN 0.371 nan 8.210 nan 0.000 0.409 9 N N 0.189 118.869 118.700 -0.033 0.000 2.104 9 N HA -0.216 4.524 4.740 -0.000 0.000 0.190 9 N C 1.835 177.271 175.510 -0.123 0.000 1.024 9 N CA 1.536 54.515 53.050 -0.118 0.000 0.853 9 N CB -0.645 37.708 38.487 -0.223 0.000 1.008 9 N HN 0.334 nan 8.380 nan 0.000 0.424 10 Y N 0.891 121.147 120.300 -0.073 0.000 2.128 10 Y HA -0.095 4.455 4.550 -0.000 0.000 0.284 10 Y C 2.115 177.954 175.900 -0.101 0.000 1.154 10 Y CA 0.690 58.745 58.100 -0.075 0.000 1.149 10 Y CB -0.564 37.878 38.460 -0.030 0.000 0.976 10 Y HN -0.019 nan 8.280 nan 0.000 0.505 11 L N 0.152 121.440 121.223 0.109 0.000 2.046 11 L HA -0.234 4.106 4.340 -0.000 0.000 0.208 11 L C 2.038 178.814 176.870 -0.156 0.000 1.077 11 L CA 1.543 56.378 54.840 -0.008 0.000 0.747 11 L CB -1.271 40.872 42.059 0.139 0.000 0.896 11 L HN 0.256 nan 8.230 nan 0.000 0.432 12 N N -0.447 118.210 118.700 -0.072 0.000 2.188 12 N HA -0.189 4.551 4.740 -0.000 0.000 0.184 12 N C 1.882 177.321 175.510 -0.117 0.000 1.018 12 N CA 0.895 53.895 53.050 -0.084 0.000 0.858 12 N CB -0.004 38.452 38.487 -0.051 0.000 0.989 12 N HN 0.381 nan 8.380 nan 0.000 0.426 13 K N 0.923 121.258 120.400 -0.109 0.000 2.057 13 K HA -0.017 4.303 4.320 -0.000 0.000 0.206 13 K C 2.040 178.559 176.600 -0.134 0.000 1.050 13 K CA 0.711 56.942 56.287 -0.093 0.000 0.935 13 K CB -0.030 32.437 32.500 -0.055 0.000 0.715 13 K HN 0.075 nan 8.250 nan 0.000 0.439 14 L N 0.934 122.013 121.223 -0.240 0.000 2.056 14 L HA -0.185 4.155 4.340 -0.000 0.000 0.207 14 L C 2.520 179.087 176.870 -0.505 0.000 1.078 14 L CA 0.476 55.071 54.840 -0.408 0.000 0.749 14 L CB -0.587 41.077 42.059 -0.657 0.000 0.901 14 L HN 0.253 nan 8.230 nan 0.000 0.433 15 L N 0.727 121.589 121.223 -0.601 0.000 2.013 15 L HA -0.163 4.177 4.340 -0.000 0.000 0.212 15 L C 2.366 179.193 176.870 -0.072 0.000 1.073 15 L CA 2.342 57.049 54.840 -0.222 0.000 0.753 15 L CB -1.282 40.715 42.059 -0.102 0.000 0.890 15 L HN 0.172 nan 8.230 nan 0.000 0.432 16 G N -0.804 107.945 108.800 -0.085 0.000 2.440 16 G HA2 -0.345 3.615 3.960 -0.000 0.000 0.218 16 G HA3 -0.345 3.615 3.960 -0.000 0.000 0.218 16 G C 1.445 176.333 174.900 -0.021 0.000 1.154 16 G CA 0.941 46.015 45.100 -0.043 0.000 0.767 16 G HN 0.506 nan 8.290 nan 0.000 0.552 17 N N 0.932 119.617 118.700 -0.025 0.000 2.069 17 N HA -0.085 4.655 4.740 -0.000 0.000 0.191 17 N C 2.154 177.699 175.510 0.057 0.000 1.031 17 N CA 1.255 54.313 53.050 0.014 0.000 0.852 17 N CB -0.326 38.174 38.487 0.021 0.000 1.018 17 N HN 0.319 nan 8.380 nan 0.000 0.423 18 E N 0.963 121.218 120.200 0.091 0.000 2.077 18 E HA -0.098 4.252 4.350 -0.000 0.000 0.193 18 E C 2.297 178.960 176.600 0.105 0.000 0.989 18 E CA 0.481 56.978 56.400 0.161 0.000 0.800 18 E CB -0.415 29.436 29.700 0.252 0.000 0.746 18 E HN 0.408 nan 8.360 nan 0.000 0.452 19 L N 0.496 121.756 121.223 0.061 0.000 2.046 19 L HA -0.161 4.179 4.340 -0.000 0.000 0.208 19 L C 2.590 179.468 176.870 0.014 0.000 1.077 19 L CA 0.719 55.578 54.840 0.031 0.000 0.747 19 L CB -0.572 41.494 42.059 0.012 0.000 0.896 19 L HN -0.023 nan 8.230 nan 0.000 0.432 20 V N 0.194 120.112 119.914 0.007 0.000 2.261 20 V HA -0.303 3.817 4.120 -0.000 0.000 0.246 20 V C 2.793 178.868 176.094 -0.031 0.000 1.047 20 V CA 1.921 64.210 62.300 -0.018 0.000 1.015 20 V CB -0.961 30.848 31.823 -0.024 0.000 0.642 20 V HN 0.485 nan 8.190 nan 0.000 0.446 21 A N -0.213 122.607 122.820 0.001 0.000 1.933 21 A HA -0.191 4.129 4.320 -0.000 0.000 0.218 21 A C 2.188 179.834 177.584 0.103 0.000 1.175 21 A CA 1.959 53.991 52.037 -0.009 0.000 0.628 21 A CB -0.596 18.482 19.000 0.129 0.000 0.814 21 A HN 0.513 nan 8.150 nan 0.000 0.444 22 I N 0.045 120.686 120.570 0.117 0.000 2.118 22 I HA -0.355 3.815 4.170 -0.000 0.000 0.241 22 I C 2.371 178.556 176.117 0.113 0.000 1.070 22 I CA 1.936 63.305 61.300 0.116 0.000 1.327 22 I CB -0.572 37.454 38.000 0.044 0.000 1.034 22 I HN 0.474 nan 8.210 nan 0.000 0.405 23 N N -0.145 118.577 118.700 0.037 0.000 2.142 23 N HA -0.249 4.491 4.740 -0.000 0.000 0.186 23 N C 1.905 177.409 175.510 -0.010 0.000 1.023 23 N CA 0.975 54.035 53.050 0.018 0.000 0.852 23 N CB -0.093 38.377 38.487 -0.028 0.000 0.998 23 N HN 0.434 nan 8.380 nan 0.000 0.424 24 Q N 0.182 119.913 119.800 -0.115 0.000 2.046 24 Q HA -0.157 4.183 4.340 -0.000 0.000 0.200 24 Q C 1.503 177.289 176.000 -0.357 0.000 0.975 24 Q CA 1.257 56.861 55.803 -0.333 0.000 0.836 24 Q CB -0.035 28.467 28.738 -0.393 0.000 0.896 24 Q HN 0.358 nan 8.270 nan 0.000 0.428 25 Y N -0.430 119.805 120.300 -0.109 0.000 2.207 25 Y HA -0.225 4.325 4.550 0.000 0.000 0.287 25 Y C 1.933 177.847 175.900 0.023 0.000 1.156 25 Y CA 1.357 59.452 58.100 -0.009 0.000 1.182 25 Y CB -0.545 37.918 38.460 0.005 0.000 0.979 25 Y HN 0.234 nan 8.280 nan 0.000 0.521 26 F N -0.670 119.335 119.950 0.092 0.000 2.113 26 F HA -0.189 4.338 4.527 -0.000 0.000 0.297 26 F C 2.362 178.178 175.800 0.028 0.000 1.103 26 F CA 1.121 59.161 58.000 0.067 0.000 1.248 26 F CB -0.472 38.545 39.000 0.029 0.000 0.999 26 F HN -0.043 nan 8.300 nan 0.000 0.475 27 L N -0.383 120.938 121.223 0.164 0.000 1.989 27 L HA -0.330 4.010 4.340 -0.000 0.000 0.211 27 L C 2.475 179.299 176.870 -0.077 0.000 1.071 27 L CA 2.070 56.925 54.840 0.024 0.000 0.749 27 L CB -0.789 41.252 42.059 -0.030 0.000 0.890 27 L HN 0.282 nan 8.230 nan 0.000 0.431 28 H N -1.098 117.872 119.070 -0.167 0.000 2.319 28 H HA -0.207 4.349 4.556 -0.000 0.000 0.297 28 H C 2.262 177.287 175.328 -0.505 0.000 1.097 28 H CA 0.898 56.702 56.048 -0.406 0.000 1.285 28 H CB 0.007 29.659 29.762 -0.183 0.000 1.368 28 H HN 0.533 nan 8.280 nan 0.000 0.495 29 A N 1.441 124.263 122.820 0.004 0.000 1.892 29 A HA -0.222 4.098 4.320 -0.000 0.000 0.218 29 A C 2.273 179.800 177.584 -0.094 0.000 1.188 29 A CA 1.671 53.741 52.037 0.054 0.000 0.631 29 A CB -0.259 18.711 19.000 -0.051 0.000 0.822 29 A HN 0.300 nan 8.150 nan 0.000 0.447 30 R N -1.186 119.184 120.500 -0.217 0.000 2.193 30 R HA 0.126 4.466 4.340 -0.000 0.000 0.213 30 R C 2.081 178.214 176.300 -0.279 0.000 1.055 30 R CA 1.009 56.985 56.100 -0.205 0.000 0.995 30 R CB -0.569 29.640 30.300 -0.150 0.000 0.893 30 R HN 0.630 nan 8.270 nan 0.000 0.459 31 M N -0.205 119.131 119.600 -0.441 0.000 2.067 31 M HA -0.094 4.386 4.480 -0.000 0.000 0.260 31 M C 1.941 177.709 176.300 -0.886 0.000 1.069 31 M CA 1.908 56.715 55.300 -0.821 0.000 1.117 31 M CB -0.430 31.579 32.600 -0.986 0.000 1.334 31 M HN 0.007 nan 8.290 nan 0.000 0.407 32 F N 0.310 120.034 119.950 -0.377 0.000 2.095 32 F HA -0.287 4.240 4.527 -0.000 0.000 0.298 32 F C 2.623 178.403 175.800 -0.032 0.000 1.104 32 F CA 1.154 59.117 58.000 -0.062 0.000 1.232 32 F CB -0.441 38.598 39.000 0.064 0.000 0.987 32 F HN 0.128 nan 8.300 nan 0.000 0.475 33 K N 0.922 121.376 120.400 0.089 0.000 2.009 33 K HA -0.267 4.053 4.320 -0.000 0.000 0.210 33 K C 2.092 178.695 176.600 0.004 0.000 1.049 33 K CA 1.686 57.988 56.287 0.025 0.000 0.929 33 K CB -0.432 32.040 32.500 -0.047 0.000 0.714 33 K HN 0.171 nan 8.250 nan 0.000 0.440 34 N N -0.074 118.570 118.700 -0.094 0.000 2.094 34 N HA -0.198 4.542 4.740 -0.000 0.000 0.191 34 N C 1.283 176.847 175.510 0.091 0.000 1.023 34 N CA 1.446 54.450 53.050 -0.076 0.000 0.857 34 N CB -0.115 38.243 38.487 -0.215 0.000 1.013 34 N HN 0.371 nan 8.380 nan 0.000 0.426 35 W N 0.192 121.538 121.300 0.077 0.000 2.825 35 W HA 0.217 4.877 4.660 -0.000 0.000 0.243 35 W C 1.594 178.153 176.519 0.067 0.000 1.293 35 W CA 1.004 58.397 57.345 0.081 0.000 1.403 35 W CB -1.086 28.449 29.460 0.125 0.000 1.134 35 W HN 0.365 nan 8.180 nan 0.000 0.666 36 G N -0.167 108.782 108.800 0.250 0.000 2.157 36 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.248 36 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.248 36 G C -0.028 174.948 174.900 0.127 0.000 0.979 36 G CA -0.290 44.898 45.100 0.147 0.000 0.650 36 G HN 0.028 nan 8.290 nan 0.000 0.529 37 L N 0.979 122.313 121.223 0.185 0.000 2.480 37 L HA 0.431 4.771 4.340 -0.000 0.000 0.243 37 L C 1.746 178.657 176.870 0.068 0.000 1.315 37 L CA 0.178 55.090 54.840 0.119 0.000 1.231 37 L CB 0.216 42.388 42.059 0.188 0.000 1.444 37 L HN 0.208 nan 8.230 nan 0.000 0.409 38 K N 0.332 120.753 120.400 0.035 0.000 2.089 38 K HA -0.172 4.148 4.320 -0.000 0.000 0.210 38 K C 2.233 178.829 176.600 -0.007 0.000 1.048 38 K CA 1.366 57.659 56.287 0.010 0.000 0.926 38 K CB 0.035 32.532 32.500 -0.006 0.000 0.714 38 K HN 0.231 nan 8.250 nan 0.000 0.448 39 R N 0.010 120.494 120.500 -0.027 0.000 2.092 39 R HA -0.087 4.253 4.340 -0.000 0.000 0.231 39 R C 1.853 178.145 176.300 -0.013 0.000 1.119 39 R CA 1.108 57.190 56.100 -0.030 0.000 0.970 39 R CB -0.301 29.969 30.300 -0.051 0.000 0.864 39 R HN 0.159 nan 8.270 nan 0.000 0.440 40 L N 1.070 122.263 121.223 -0.050 0.000 2.131 40 L HA -0.082 4.258 4.340 -0.000 0.000 0.206 40 L C 2.062 178.993 176.870 0.102 0.000 1.087 40 L CA 1.553 56.340 54.840 -0.089 0.000 0.767 40 L CB -1.192 40.485 42.059 -0.637 0.000 0.917 40 L HN 0.212 nan 8.230 nan 0.000 0.441 41 N N -0.233 118.556 118.700 0.149 0.000 2.069 41 N HA -0.222 4.518 4.740 -0.000 0.000 0.191 41 N C 1.480 177.031 175.510 0.068 0.000 1.031 41 N CA 1.806 54.947 53.050 0.152 0.000 0.852 41 N CB -0.005 38.521 38.487 0.065 0.000 1.018 41 N HN 0.239 nan 8.380 nan 0.000 0.423 42 D N -0.529 119.878 120.400 0.011 0.000 2.097 42 D HA -0.100 4.540 4.640 -0.000 0.000 0.195 42 D C 2.059 178.353 176.300 -0.010 0.000 0.989 42 D CA 1.005 55.001 54.000 -0.007 0.000 0.827 42 D CB -0.420 40.354 40.800 -0.043 0.000 0.966 42 D HN 0.171 nan 8.370 nan 0.000 0.456 43 V N 1.480 121.328 119.914 -0.111 0.000 2.323 43 V HA -0.150 3.970 4.120 -0.000 0.000 0.244 43 V C 2.360 178.263 176.094 -0.318 0.000 1.041 43 V CA 1.384 63.478 62.300 -0.343 0.000 1.025 43 V CB -0.341 31.060 31.823 -0.702 0.000 0.656 43 V HN 0.145 nan 8.190 nan 0.000 0.451 44 E N -0.567 119.567 120.200 -0.110 0.000 2.106 44 E HA -0.226 4.124 4.350 -0.000 0.000 0.192 44 E C 2.075 178.640 176.600 -0.060 0.000 0.984 44 E CA 1.464 57.858 56.400 -0.009 0.000 0.806 44 E CB -0.271 29.658 29.700 0.381 0.000 0.750 44 E HN 0.769 nan 8.360 nan 0.000 0.458 45 Y N 1.198 121.423 120.300 -0.125 0.000 2.145 45 Y HA -0.294 4.256 4.550 -0.000 0.000 0.286 45 Y C 2.486 178.310 175.900 -0.127 0.000 1.145 45 Y CA 2.383 60.388 58.100 -0.159 0.000 1.148 45 Y CB -0.515 37.841 38.460 -0.173 0.000 0.981 45 Y HN 0.162 nan 8.280 nan 0.000 0.507 46 H N -0.010 118.963 119.070 -0.162 0.000 2.352 46 H HA -0.143 4.413 4.556 -0.000 0.000 0.299 46 H C 1.984 177.066 175.328 -0.411 0.000 1.097 46 H CA 2.180 58.069 56.048 -0.264 0.000 1.311 46 H CB -0.031 29.617 29.762 -0.190 0.000 1.377 46 H HN 0.324 nan 8.280 nan 0.000 0.504 47 E N 0.081 119.951 120.200 -0.550 0.000 2.085 47 E HA -0.203 4.147 4.350 -0.000 0.000 0.194 47 E C 2.472 178.611 176.600 -0.768 0.000 0.994 47 E CA 1.134 56.962 56.400 -0.954 0.000 0.801 47 E CB -0.733 27.972 29.700 -1.658 0.000 0.743 47 E HN 0.431 nan 8.360 nan 0.000 0.453 48 S N 0.350 115.741 115.700 -0.516 0.000 2.359 48 S HA -0.132 4.338 4.470 -0.000 0.000 0.224 48 S C 1.929 176.381 174.600 -0.247 0.000 1.035 48 S CA 0.894 58.985 58.200 -0.182 0.000 1.018 48 S CB -0.058 63.139 63.200 -0.005 0.000 0.876 48 S HN 0.092 nan 8.310 nan 0.000 0.448 49 I N 2.099 122.415 120.570 -0.423 0.000 2.226 49 I HA -0.115 4.055 4.170 -0.000 0.000 0.245 49 I C 2.090 177.987 176.117 -0.367 0.000 1.100 49 I CA 1.286 62.352 61.300 -0.390 0.000 1.374 49 I CB -1.742 35.986 38.000 -0.454 0.000 1.057 49 I HN 0.272 nan 8.210 nan 0.000 0.413 50 D N 0.996 121.112 120.400 -0.474 0.000 2.123 50 D HA -0.181 4.459 4.640 -0.000 0.000 0.196 50 D C 2.119 178.104 176.300 -0.524 0.000 0.992 50 D CA 1.143 54.865 54.000 -0.464 0.000 0.833 50 D CB -0.053 40.561 40.800 -0.311 0.000 0.954 50 D HN 0.342 nan 8.370 nan 0.000 0.455 51 E N -0.015 120.030 120.200 -0.259 0.000 2.106 51 E HA -0.085 4.265 4.350 -0.000 0.000 0.192 51 E C 2.291 178.877 176.600 -0.023 0.000 0.984 51 E CA 0.405 56.775 56.400 -0.050 0.000 0.806 51 E CB -0.318 29.469 29.700 0.145 0.000 0.750 51 E HN 0.440 nan 8.360 nan 0.000 0.458 52 M N 0.706 120.258 119.600 -0.081 0.000 2.117 52 M HA -0.161 4.319 4.480 -0.000 0.000 0.262 52 M C 2.186 178.457 176.300 -0.048 0.000 1.065 52 M CA 1.510 56.779 55.300 -0.053 0.000 1.114 52 M CB -0.315 32.232 32.600 -0.088 0.000 1.361 52 M HN -0.023 nan 8.290 nan 0.000 0.408 53 K N -0.540 119.789 120.400 -0.120 0.000 2.063 53 K HA -0.173 4.147 4.320 -0.000 0.000 0.208 53 K C 1.698 178.298 176.600 0.000 0.000 1.048 53 K CA 1.559 57.791 56.287 -0.091 0.000 0.928 53 K CB -0.454 31.957 32.500 -0.149 0.000 0.713 53 K HN 0.570 nan 8.250 nan 0.000 0.442 54 H N 0.092 119.143 119.070 -0.030 0.000 2.321 54 H HA -0.084 4.472 4.556 -0.000 0.000 0.300 54 H C 2.269 177.597 175.328 0.001 0.000 1.087 54 H CA 0.698 56.709 56.048 -0.062 0.000 1.319 54 H CB -0.005 29.784 29.762 0.046 0.000 1.379 54 H HN 0.282 nan 8.280 nan 0.000 0.501 55 A N 1.032 124.007 122.820 0.259 0.000 1.908 55 A HA -0.255 4.065 4.320 -0.000 0.000 0.218 55 A C 2.032 179.719 177.584 0.172 0.000 1.181 55 A CA 2.004 54.203 52.037 0.269 0.000 0.627 55 A CB -0.482 18.616 19.000 0.162 0.000 0.818 55 A HN 0.397 nan 8.150 nan 0.000 0.445 56 D N -0.551 119.899 120.400 0.083 0.000 2.104 56 D HA -0.162 4.478 4.640 -0.000 0.000 0.194 56 D C 2.179 178.498 176.300 0.032 0.000 0.994 56 D CA 1.424 55.452 54.000 0.046 0.000 0.830 56 D CB -0.219 40.588 40.800 0.012 0.000 0.959 56 D HN 0.462 nan 8.370 nan 0.000 0.452 57 R N -1.163 119.324 120.500 -0.021 0.000 2.081 57 R HA -0.165 4.175 4.340 -0.000 0.000 0.235 57 R C 2.471 178.734 176.300 -0.061 0.000 1.131 57 R CA 1.271 57.319 56.100 -0.088 0.000 0.960 57 R CB -0.474 29.711 30.300 -0.192 0.000 0.856 57 R HN 0.330 nan 8.270 nan 0.000 0.436 58 Y N 0.836 121.171 120.300 0.059 0.000 2.145 58 Y HA -0.181 4.369 4.550 0.000 0.000 0.286 58 Y C 2.219 178.153 175.900 0.058 0.000 1.145 58 Y CA 1.073 59.208 58.100 0.058 0.000 1.148 58 Y CB -0.489 38.006 38.460 0.058 0.000 0.981 58 Y HN -0.018 nan 8.280 nan 0.000 0.507 59 I N -0.044 120.652 120.570 0.210 0.000 2.163 59 I HA -0.316 3.854 4.170 -0.000 0.000 0.243 59 I C 2.231 178.415 176.117 0.112 0.000 1.085 59 I CA 1.693 63.073 61.300 0.133 0.000 1.347 59 I CB -0.406 37.651 38.000 0.094 0.000 1.044 59 I HN 0.282 nan 8.210 nan 0.000 0.408 60 E N 0.088 120.344 120.200 0.093 0.000 2.106 60 E HA -0.259 4.091 4.350 -0.000 0.000 0.192 60 E C 2.216 178.895 176.600 0.131 0.000 0.984 60 E CA 0.862 57.313 56.400 0.086 0.000 0.806 60 E CB -0.055 29.670 29.700 0.043 0.000 0.750 60 E HN 0.242 nan 8.360 nan 0.000 0.458 61 R N 1.283 121.865 120.500 0.137 0.000 2.062 61 R HA -0.072 4.268 4.340 -0.000 0.000 0.231 61 R C 2.100 178.526 176.300 0.210 0.000 1.136 61 R CA 1.147 57.361 56.100 0.190 0.000 0.948 61 R CB -0.549 29.847 30.300 0.161 0.000 0.845 61 R HN 0.104 nan 8.270 nan 0.000 0.430 62 I N 0.282 120.954 120.570 0.169 0.000 2.151 62 I HA -0.317 3.853 4.170 -0.000 0.000 0.243 62 I C 1.784 177.958 176.117 0.096 0.000 1.080 62 I CA 0.975 62.348 61.300 0.122 0.000 1.339 62 I CB -0.356 37.706 38.000 0.103 0.000 1.039 62 I HN 0.175 nan 8.210 nan 0.000 0.409 63 L N -0.171 121.118 121.223 0.111 0.000 2.046 63 L HA -0.219 4.121 4.340 -0.000 0.000 0.208 63 L C 2.339 179.280 176.870 0.119 0.000 1.077 63 L CA 1.799 56.696 54.840 0.095 0.000 0.747 63 L CB -1.338 40.778 42.059 0.095 0.000 0.896 63 L HN 0.214 nan 8.230 nan 0.000 0.432 64 F N 0.149 120.117 119.950 0.030 0.000 2.126 64 F HA -0.212 4.315 4.527 -0.000 0.000 0.299 64 F C 2.069 177.885 175.800 0.027 0.000 1.096 64 F CA 1.493 59.509 58.000 0.026 0.000 1.255 64 F CB -0.335 38.681 39.000 0.026 0.000 0.997 64 F HN 0.004 nan 8.300 nan 0.000 0.479 65 L N 0.243 121.373 121.223 -0.155 0.000 2.610 65 L HA -0.005 4.335 4.340 -0.000 0.000 0.232 65 L C 0.452 177.230 176.870 -0.154 0.000 1.149 65 L CA 0.818 55.516 54.840 -0.235 0.000 0.872 65 L CB -0.774 41.260 42.059 -0.043 0.000 0.992 65 L HN 0.244 nan 8.230 nan 0.000 0.447 66 E N -0.920 119.216 120.200 -0.105 0.000 2.759 66 E HA -0.146 4.204 4.350 -0.000 0.000 0.280 66 E C 0.625 177.207 176.600 -0.030 0.000 1.009 66 E CA 0.228 56.589 56.400 -0.065 0.000 0.849 66 E CB -1.645 28.000 29.700 -0.092 0.000 1.415 66 E HN 0.612 nan 8.360 nan 0.000 0.412 67 G N -0.121 108.674 108.800 -0.009 0.000 2.557 67 G HA2 0.604 4.564 3.960 -0.000 0.000 0.302 67 G HA3 0.604 4.564 3.960 -0.000 0.000 0.302 67 G C -0.700 174.206 174.900 0.010 0.000 1.311 67 G CA -0.762 44.339 45.100 0.001 0.000 1.030 67 G HN -0.024 nan 8.290 nan 0.000 0.509 68 L N 1.550 122.777 121.223 0.007 0.000 2.295 68 L HA 0.395 4.735 4.340 -0.000 0.000 0.281 68 L C -2.065 174.812 176.870 0.012 0.000 1.018 68 L CA -2.263 52.582 54.840 0.008 0.000 0.841 68 L CB 1.085 43.143 42.059 -0.001 0.000 1.218 68 L HN 0.210 nan 8.230 nan 0.000 0.424 69 P HA 0.067 nan 4.420 nan 0.000 0.268 69 P C -0.396 176.911 177.300 0.011 0.000 1.204 69 P CA -0.055 63.061 63.100 0.026 0.000 0.768 69 P CB 0.465 32.191 31.700 0.043 0.000 0.842 70 N N 3.143 121.844 118.700 0.001 0.000 2.527 70 N HA 0.162 4.902 4.740 -0.000 0.000 0.236 70 N C -0.344 175.163 175.510 -0.006 0.000 0.999 70 N CA -0.165 52.880 53.050 -0.008 0.000 0.935 70 N CB -0.038 38.436 38.487 -0.020 0.000 1.132 70 N HN 0.141 nan 8.380 nan 0.000 0.511 71 L N 2.659 123.881 121.223 -0.003 0.000 2.728 71 L HA 0.278 4.618 4.340 -0.000 0.000 0.238 71 L C 1.829 178.694 176.870 -0.010 0.000 1.143 71 L CA 0.125 54.963 54.840 -0.003 0.000 0.937 71 L CB 0.269 42.329 42.059 0.002 0.000 1.225 71 L HN 0.505 nan 8.230 nan 0.000 0.507 72 Q N 0.103 119.896 119.800 -0.012 0.000 2.123 72 Q HA 0.025 4.365 4.340 -0.000 0.000 0.196 72 Q C -0.029 175.961 176.000 -0.017 0.000 0.958 72 Q CA 1.100 56.894 55.803 -0.014 0.000 0.841 72 Q CB 0.409 29.138 28.738 -0.014 0.000 0.915 72 Q HN 0.277 nan 8.270 nan 0.000 0.455 73 D N 0.750 121.139 120.400 -0.019 0.000 2.249 73 D HA 0.269 4.909 4.640 -0.000 0.000 0.246 73 D C -1.010 175.277 176.300 -0.021 0.000 1.114 73 D CA -0.226 53.762 54.000 -0.021 0.000 0.854 73 D CB 1.437 42.222 40.800 -0.025 0.000 1.132 73 D HN 0.123 nan 8.370 nan 0.000 0.461 74 L N 2.292 123.503 121.223 -0.020 0.000 2.343 74 L HA 0.491 4.831 4.340 -0.000 0.000 0.278 74 L C 0.540 177.397 176.870 -0.021 0.000 0.996 74 L CA -0.355 54.472 54.840 -0.020 0.000 0.831 74 L CB 1.643 43.690 42.059 -0.021 0.000 1.232 74 L HN 0.402 nan 8.230 nan 0.000 0.413 75 G N 2.959 111.746 108.800 -0.021 0.000 2.631 75 G HA2 0.092 4.052 3.960 -0.000 0.000 0.271 75 G HA3 0.092 4.052 3.960 -0.000 0.000 0.271 75 G C -0.542 174.346 174.900 -0.020 0.000 1.302 75 G CA -0.621 44.467 45.100 -0.020 0.000 1.002 75 G HN 0.643 nan 8.290 nan 0.000 0.519 76 K N -0.299 120.090 120.400 -0.018 0.000 2.339 76 K HA 0.201 4.521 4.320 -0.000 0.000 0.286 76 K C -0.507 176.079 176.600 -0.024 0.000 1.050 76 K CA -0.518 55.759 56.287 -0.017 0.000 0.956 76 K CB 0.359 32.853 32.500 -0.011 0.000 0.990 76 K HN 0.061 nan 8.250 nan 0.000 0.475 77 L N 3.616 124.821 121.223 -0.030 0.000 2.371 77 L HA 0.143 4.483 4.340 -0.000 0.000 0.272 77 L C 0.224 177.080 176.870 -0.024 0.000 1.124 77 L CA 0.238 55.051 54.840 -0.044 0.000 0.816 77 L CB 0.672 42.698 42.059 -0.055 0.000 1.129 77 L HN 0.556 nan 8.230 nan 0.000 0.448 78 N N 2.714 121.403 118.700 -0.019 0.000 2.682 78 N HA 0.262 5.002 4.740 -0.000 0.000 0.252 78 N C 0.483 176.034 175.510 0.068 0.000 1.081 78 N CA -0.332 52.730 53.050 0.022 0.000 0.844 78 N CB 0.502 39.005 38.487 0.028 0.000 1.167 78 N HN 0.373 nan 8.380 nan 0.000 0.523 79 I N 1.166 121.784 120.570 0.080 0.000 2.193 79 I HA 0.185 4.355 4.170 -0.000 0.000 0.240 79 I C 1.404 177.683 176.117 0.269 0.000 1.084 79 I CA 1.536 62.947 61.300 0.186 0.000 1.365 79 I CB -1.749 36.305 38.000 0.089 0.000 1.064 79 I HN 0.694 nan 8.210 nan 0.000 0.410 80 G N 0.979 109.860 108.800 0.135 0.000 2.733 80 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.686 80 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.686 80 G C 0.126 175.088 174.900 0.104 0.000 1.373 80 G CA -0.112 45.047 45.100 0.099 0.000 0.838 80 G HN 0.411 nan 8.290 nan 0.000 0.588 81 E N -0.226 120.040 120.200 0.109 0.000 2.514 81 E HA 0.226 4.576 4.350 -0.000 0.000 0.215 81 E C 0.381 177.106 176.600 0.209 0.000 0.946 81 E CA 0.691 57.187 56.400 0.159 0.000 1.038 81 E CB 0.578 30.341 29.700 0.106 0.000 1.069 81 E HN 0.815 nan 8.360 nan 0.000 0.503 82 D N -1.957 118.533 120.400 0.149 0.000 2.552 82 D HA 0.188 4.828 4.640 -0.000 0.000 0.239 82 D C 0.855 177.265 176.300 0.184 0.000 1.139 82 D CA -0.813 53.249 54.000 0.104 0.000 0.914 82 D CB 1.452 42.252 40.800 0.001 0.000 1.461 82 D HN -0.284 nan 8.370 nan 0.000 0.462 83 V N 0.194 120.249 119.914 0.236 0.000 2.252 83 V HA -0.297 3.823 4.120 -0.000 0.000 0.249 83 V C 2.344 178.543 176.094 0.176 0.000 1.056 83 V CA 2.421 64.940 62.300 0.364 0.000 1.022 83 V CB -0.846 31.176 31.823 0.332 0.000 0.641 83 V HN 0.802 nan 8.190 nan 0.000 0.445 84 E N -0.180 120.052 120.200 0.053 0.000 2.058 84 E HA -0.300 4.050 4.350 -0.000 0.000 0.194 84 E C 2.317 178.926 176.600 0.014 0.000 0.997 84 E CA 1.709 58.100 56.400 -0.015 0.000 0.801 84 E CB -0.122 29.544 29.700 -0.056 0.000 0.746 84 E HN 0.726 nan 8.360 nan 0.000 0.450 85 E N -0.023 120.195 120.200 0.029 0.000 2.077 85 E HA -0.212 4.138 4.350 -0.000 0.000 0.193 85 E C 2.265 178.885 176.600 0.032 0.000 0.989 85 E CA 1.754 58.172 56.400 0.031 0.000 0.800 85 E CB -0.074 29.648 29.700 0.038 0.000 0.746 85 E HN 0.410 nan 8.360 nan 0.000 0.452 86 M N -0.553 119.045 119.600 -0.005 0.000 2.200 86 M HA -0.078 4.402 4.480 -0.000 0.000 0.265 86 M C 1.965 178.260 176.300 -0.009 0.000 1.066 86 M CA 0.866 56.054 55.300 -0.187 0.000 1.127 86 M CB -0.321 31.809 32.600 -0.783 0.000 1.379 86 M HN 0.063 nan 8.290 nan 0.000 0.420 87 L N 1.112 122.394 121.223 0.098 0.000 2.046 87 L HA -0.052 4.288 4.340 -0.000 0.000 0.208 87 L C 2.763 179.698 176.870 0.109 0.000 1.077 87 L CA 1.769 56.700 54.840 0.151 0.000 0.747 87 L CB -1.033 41.072 42.059 0.076 0.000 0.896 87 L HN 0.309 nan 8.230 nan 0.000 0.432 88 R N -1.566 118.971 120.500 0.061 0.000 2.096 88 R HA -0.133 4.207 4.340 -0.000 0.000 0.235 88 R C 2.501 178.843 176.300 0.069 0.000 1.127 88 R CA 1.386 57.515 56.100 0.049 0.000 0.968 88 R CB -0.477 29.837 30.300 0.025 0.000 0.861 88 R HN 0.307 nan 8.270 nan 0.000 0.440 89 S N 0.777 116.531 115.700 0.090 0.000 2.368 89 S HA -0.145 4.325 4.470 -0.000 0.000 0.224 89 S C 1.336 175.987 174.600 0.084 0.000 1.029 89 S CA 1.433 59.691 58.200 0.096 0.000 0.988 89 S CB -0.139 63.145 63.200 0.140 0.000 0.838 89 S HN 0.213 nan 8.310 nan 0.000 0.462 90 D N 1.118 121.590 120.400 0.121 0.000 2.117 90 D HA -0.084 4.556 4.640 -0.000 0.000 0.197 90 D C 1.915 178.268 176.300 0.089 0.000 0.987 90 D CA 0.913 54.935 54.000 0.037 0.000 0.829 90 D CB -0.586 40.303 40.800 0.149 0.000 0.961 90 D HN 0.347 nan 8.370 nan 0.000 0.460 91 L N 1.167 122.468 121.223 0.130 0.000 1.994 91 L HA -0.116 4.224 4.340 -0.000 0.000 0.208 91 L C 2.206 179.129 176.870 0.089 0.000 1.071 91 L CA 2.033 56.948 54.840 0.124 0.000 0.745 91 L CB -1.012 41.105 42.059 0.096 0.000 0.892 91 L HN -0.006 nan 8.230 nan 0.000 0.431 92 A N -0.728 122.131 122.820 0.065 0.000 1.917 92 A HA -0.258 4.062 4.320 -0.000 0.000 0.219 92 A C 2.285 179.897 177.584 0.047 0.000 1.182 92 A CA 2.204 54.271 52.037 0.049 0.000 0.633 92 A CB -1.117 17.906 19.000 0.038 0.000 0.819 92 A HN 0.511 nan 8.150 nan 0.000 0.448 93 L N -0.314 120.932 121.223 0.039 0.000 2.056 93 L HA -0.127 4.212 4.340 -0.000 0.000 0.207 93 L C 2.283 179.190 176.870 0.062 0.000 1.078 93 L CA 2.156 57.012 54.840 0.027 0.000 0.749 93 L CB -0.544 41.501 42.059 -0.024 0.000 0.901 93 L HN 0.376 nan 8.230 nan 0.000 0.433 94 E N -0.504 119.757 120.200 0.101 0.000 2.077 94 E HA -0.207 4.143 4.350 -0.000 0.000 0.193 94 E C 2.208 178.880 176.600 0.120 0.000 0.989 94 E CA 1.125 57.620 56.400 0.157 0.000 0.800 94 E CB -0.364 29.474 29.700 0.229 0.000 0.746 94 E HN 0.321 nan 8.360 nan 0.000 0.452 95 L N 1.792 123.072 121.223 0.096 0.000 2.046 95 L HA -0.172 4.168 4.340 -0.000 0.000 0.208 95 L C 1.876 178.781 176.870 0.059 0.000 1.077 95 L CA 1.669 56.553 54.840 0.073 0.000 0.747 95 L CB -0.935 41.161 42.059 0.062 0.000 0.896 95 L HN 0.020 nan 8.230 nan 0.000 0.432 96 D N -0.819 119.612 120.400 0.053 0.000 2.144 96 D HA -0.120 4.520 4.640 -0.000 0.000 0.199 96 D C 2.131 178.459 176.300 0.047 0.000 0.984 96 D CA 1.397 55.423 54.000 0.042 0.000 0.834 96 D CB -0.288 40.532 40.800 0.033 0.000 0.955 96 D HN 0.386 nan 8.370 nan 0.000 0.465 97 G N 0.684 109.520 108.800 0.060 0.000 2.408 97 G HA2 -0.133 3.827 3.960 -0.000 0.000 0.217 97 G HA3 -0.133 3.827 3.960 -0.000 0.000 0.217 97 G C 1.700 176.638 174.900 0.065 0.000 1.150 97 G CA 1.016 46.156 45.100 0.067 0.000 0.776 97 G HN 0.381 nan 8.290 nan 0.000 0.542 98 A N 0.605 123.465 122.820 0.067 0.000 1.930 98 A HA 0.051 4.371 4.320 -0.000 0.000 0.217 98 A C 2.183 179.789 177.584 0.037 0.000 1.175 98 A CA 2.015 54.084 52.037 0.054 0.000 0.627 98 A CB -0.380 18.655 19.000 0.059 0.000 0.815 98 A HN 0.377 nan 8.150 nan 0.000 0.443 99 K N 0.066 120.489 120.400 0.038 0.000 2.032 99 K HA -0.201 4.119 4.320 -0.000 0.000 0.209 99 K C 1.806 178.423 176.600 0.029 0.000 1.048 99 K CA 1.953 58.259 56.287 0.031 0.000 0.927 99 K CB -0.315 32.205 32.500 0.033 0.000 0.712 99 K HN 0.682 nan 8.250 nan 0.000 0.441 100 N N 0.309 119.031 118.700 0.037 0.000 2.166 100 N HA -0.154 4.586 4.740 -0.000 0.000 0.186 100 N C 1.888 177.404 175.510 0.011 0.000 1.019 100 N CA 0.915 53.993 53.050 0.046 0.000 0.856 100 N CB -0.064 38.455 38.487 0.053 0.000 0.993 100 N HN 0.095 nan 8.380 nan 0.000 0.426 101 L N 1.033 122.263 121.223 0.012 0.000 2.046 101 L HA -0.159 4.181 4.340 -0.000 0.000 0.208 101 L C 2.482 179.330 176.870 -0.036 0.000 1.077 101 L CA 1.262 56.101 54.840 -0.001 0.000 0.747 101 L CB -0.194 41.880 42.059 0.025 0.000 0.896 101 L HN 0.157 nan 8.230 nan 0.000 0.432 102 R N -0.560 119.927 120.500 -0.022 0.000 2.081 102 R HA -0.219 4.121 4.340 -0.000 0.000 0.235 102 R C 2.223 178.489 176.300 -0.057 0.000 1.131 102 R CA 1.661 57.745 56.100 -0.027 0.000 0.960 102 R CB -0.311 29.987 30.300 -0.004 0.000 0.856 102 R HN 0.409 nan 8.270 nan 0.000 0.436 103 E N 0.477 120.636 120.200 -0.068 0.000 2.031 103 E HA -0.197 4.153 4.350 -0.000 0.000 0.193 103 E C 1.972 178.371 176.600 -0.335 0.000 0.994 103 E CA 1.223 57.560 56.400 -0.105 0.000 0.800 103 E CB -0.042 29.654 29.700 -0.008 0.000 0.752 103 E HN 0.365 nan 8.360 nan 0.000 0.447 104 A N 0.978 123.479 122.820 -0.533 0.000 1.902 104 A HA -0.170 4.150 4.320 -0.000 0.000 0.217 104 A C 2.154 179.544 177.584 -0.324 0.000 1.181 104 A CA 1.332 52.883 52.037 -0.811 0.000 0.623 104 A CB -0.627 18.079 19.000 -0.490 0.000 0.818 104 A HN 0.322 nan 8.150 nan 0.000 0.443 105 I N -0.321 120.149 120.570 -0.166 0.000 2.226 105 I HA -0.199 3.971 4.170 -0.000 0.000 0.245 105 I C 2.685 178.760 176.117 -0.072 0.000 1.100 105 I CA 1.125 62.378 61.300 -0.078 0.000 1.374 105 I CB -0.563 37.413 38.000 -0.040 0.000 1.057 105 I HN 0.394 nan 8.210 nan 0.000 0.413 106 G N -0.167 108.590 108.800 -0.071 0.000 2.418 106 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.217 106 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.217 106 G C 1.639 176.506 174.900 -0.054 0.000 1.158 106 G CA 0.721 45.794 45.100 -0.045 0.000 0.771 106 G HN 0.375 nan 8.290 nan 0.000 0.545 107 Y N 1.898 122.095 120.300 -0.171 0.000 2.184 107 Y HA 0.141 4.691 4.550 -0.000 0.000 0.290 107 Y C 2.911 178.740 175.900 -0.118 0.000 1.129 107 Y CA 1.175 59.201 58.100 -0.123 0.000 1.144 107 Y CB -0.412 37.988 38.460 -0.099 0.000 0.995 107 Y HN 0.240 nan 8.280 nan 0.000 0.513 108 A N -0.010 122.698 122.820 -0.186 0.000 1.917 108 A HA -0.296 4.024 4.320 -0.000 0.000 0.219 108 A C 1.928 179.291 177.584 -0.367 0.000 1.182 108 A CA 2.250 54.148 52.037 -0.231 0.000 0.633 108 A CB -1.241 17.711 19.000 -0.080 0.000 0.819 108 A HN 0.638 nan 8.150 nan 0.000 0.448 109 D N -0.301 119.938 120.400 -0.268 0.000 2.123 109 D HA -0.164 4.476 4.640 -0.000 0.000 0.196 109 D C 2.268 178.309 176.300 -0.432 0.000 0.992 109 D CA 2.029 55.886 54.000 -0.239 0.000 0.833 109 D CB -0.008 40.763 40.800 -0.048 0.000 0.954 109 D HN 0.530 nan 8.370 nan 0.000 0.455 110 S N -0.597 114.839 115.700 -0.441 0.000 2.453 110 S HA -0.107 4.363 4.470 -0.000 0.000 0.231 110 S C 1.853 176.077 174.600 -0.628 0.000 1.005 110 S CA 0.961 58.883 58.200 -0.463 0.000 0.949 110 S CB -0.209 62.807 63.200 -0.306 0.000 0.774 110 S HN 0.257 nan 8.310 nan 0.000 0.510 111 V N -2.426 117.075 119.914 -0.689 0.000 3.542 111 V HA 0.449 4.569 4.120 -0.000 0.000 0.296 111 V C 0.349 176.207 176.094 -0.393 0.000 1.364 111 V CA 0.027 62.036 62.300 -0.486 0.000 1.118 111 V CB -2.040 29.534 31.823 -0.415 0.000 0.972 111 V HN 0.581 nan 8.190 nan 0.000 0.430 112 H N -0.837 117.910 119.070 -0.538 0.000 2.992 112 H HA -0.154 4.402 4.556 -0.000 0.000 0.266 112 H C 0.354 175.163 175.328 -0.864 0.000 1.200 112 H CA 1.047 56.536 56.048 -0.932 0.000 1.135 112 H CB -1.760 27.770 29.762 -0.387 0.000 1.282 112 H HN 0.625 nan 8.280 nan 0.000 0.351 113 D N 0.208 120.298 120.400 -0.517 0.000 2.558 113 D HA 0.058 4.698 4.640 -0.000 0.000 0.221 113 D C 0.520 176.694 176.300 -0.210 0.000 1.143 113 D CA -0.101 53.752 54.000 -0.245 0.000 1.010 113 D CB -0.260 40.478 40.800 -0.103 0.000 1.068 113 D HN 0.366 nan 8.370 nan 0.000 0.511 114 Y N 1.016 121.342 120.300 0.042 0.000 2.395 114 Y HA -0.078 4.472 4.550 -0.000 0.000 0.293 114 Y C 2.264 178.179 175.900 0.024 0.000 1.123 114 Y CA 0.406 58.521 58.100 0.025 0.000 1.227 114 Y CB -0.374 38.106 38.460 0.033 0.000 1.012 114 Y HN 0.317 nan 8.280 nan 0.000 0.552 115 V N -1.521 118.490 119.914 0.161 0.000 2.488 115 V HA -0.161 3.959 4.120 -0.000 0.000 0.246 115 V C 1.989 178.129 176.094 0.076 0.000 1.046 115 V CA 2.173 64.536 62.300 0.104 0.000 1.053 115 V CB -0.535 31.337 31.823 0.083 0.000 0.679 115 V HN 0.326 nan 8.190 nan 0.000 0.458 116 S N 0.479 116.228 115.700 0.083 0.000 2.370 116 S HA -0.233 4.237 4.470 -0.000 0.000 0.226 116 S C 1.998 176.633 174.600 0.059 0.000 1.033 116 S CA 2.140 60.388 58.200 0.080 0.000 1.011 116 S CB -0.578 62.681 63.200 0.098 0.000 0.852 116 S HN 0.756 nan 8.310 nan 0.000 0.457 117 R N 1.335 121.865 120.500 0.050 0.000 2.083 117 R HA -0.189 4.151 4.340 -0.000 0.000 0.237 117 R C 1.992 178.315 176.300 0.040 0.000 1.137 117 R CA 2.101 58.227 56.100 0.043 0.000 0.951 117 R CB -0.558 29.782 30.300 0.067 0.000 0.851 117 R HN 0.364 nan 8.270 nan 0.000 0.434 118 D N -0.151 120.280 120.400 0.053 0.000 2.104 118 D HA -0.242 4.398 4.640 -0.000 0.000 0.194 118 D C 2.072 178.369 176.300 -0.006 0.000 0.994 118 D CA 1.821 55.837 54.000 0.027 0.000 0.830 118 D CB -0.072 40.749 40.800 0.036 0.000 0.959 118 D HN 0.313 nan 8.370 nan 0.000 0.452 119 M N -0.510 119.082 119.600 -0.013 0.000 2.080 119 M HA -0.213 4.267 4.480 -0.000 0.000 0.260 119 M C 1.991 178.237 176.300 -0.090 0.000 1.068 119 M CA 1.500 56.764 55.300 -0.061 0.000 1.109 119 M CB -0.131 32.428 32.600 -0.068 0.000 1.342 119 M HN 0.134 nan 8.290 nan 0.000 0.405 120 M N -0.094 119.482 119.600 -0.040 0.000 2.229 120 M HA -0.160 4.320 4.480 -0.000 0.000 0.264 120 M C 1.981 178.256 176.300 -0.041 0.000 1.063 120 M CA 1.383 56.669 55.300 -0.022 0.000 1.114 120 M CB -0.413 32.216 32.600 0.048 0.000 1.387 120 M HN 0.361 nan 8.290 nan 0.000 0.420 121 I N -0.053 120.499 120.570 -0.030 0.000 2.315 121 I HA -0.250 3.920 4.170 -0.000 0.000 0.248 121 I C 2.174 178.262 176.117 -0.048 0.000 1.117 121 I CA 1.269 62.552 61.300 -0.029 0.000 1.404 121 I CB -0.359 37.634 38.000 -0.012 0.000 1.071 121 I HN 0.316 nan 8.210 nan 0.000 0.419 122 E N 0.943 121.107 120.200 -0.060 0.000 2.077 122 E HA -0.215 4.135 4.350 -0.000 0.000 0.193 122 E C 2.301 178.832 176.600 -0.115 0.000 0.989 122 E CA 1.349 57.708 56.400 -0.068 0.000 0.800 122 E CB -0.090 29.573 29.700 -0.061 0.000 0.746 122 E HN 0.484 nan 8.360 nan 0.000 0.452 123 I N 0.724 121.172 120.570 -0.205 0.000 2.226 123 I HA -0.252 3.918 4.170 -0.000 0.000 0.245 123 I C 2.453 178.408 176.117 -0.269 0.000 1.100 123 I CA 0.494 61.543 61.300 -0.418 0.000 1.374 123 I CB -0.122 37.546 38.000 -0.554 0.000 1.057 123 I HN 0.136 nan 8.210 nan 0.000 0.413 124 L N 1.032 122.176 121.223 -0.132 0.000 2.083 124 L HA -0.195 4.145 4.340 -0.000 0.000 0.209 124 L C 2.601 179.441 176.870 -0.051 0.000 1.083 124 L CA 1.740 56.543 54.840 -0.063 0.000 0.752 124 L CB -0.693 41.349 42.059 -0.028 0.000 0.899 124 L HN 0.097 nan 8.230 nan 0.000 0.433 125 R N -0.590 119.879 120.500 -0.052 0.000 2.091 125 R HA -0.187 4.153 4.340 -0.000 0.000 0.238 125 R C 1.867 178.139 176.300 -0.047 0.000 1.136 125 R CA 1.943 58.023 56.100 -0.033 0.000 0.959 125 R CB -0.304 29.982 30.300 -0.024 0.000 0.856 125 R HN 0.421 nan 8.270 nan 0.000 0.437 126 D N 0.357 120.711 120.400 -0.076 0.000 2.117 126 D HA -0.154 4.486 4.640 -0.000 0.000 0.197 126 D C 1.853 177.957 176.300 -0.326 0.000 0.987 126 D CA 1.080 54.998 54.000 -0.135 0.000 0.829 126 D CB -0.165 40.643 40.800 0.013 0.000 0.961 126 D HN 0.276 nan 8.370 nan 0.000 0.460 127 E N 0.928 121.015 120.200 -0.187 0.000 2.110 127 E HA -0.142 4.208 4.350 -0.000 0.000 0.193 127 E C 1.978 178.594 176.600 0.026 0.000 0.988 127 E CA 0.620 56.973 56.400 -0.079 0.000 0.804 127 E CB -0.265 29.461 29.700 0.043 0.000 0.745 127 E HN 0.530 nan 8.360 nan 0.000 0.458 128 E N 0.145 120.355 120.200 0.018 0.000 2.204 128 E HA -0.088 4.262 4.350 -0.000 0.000 0.194 128 E C 2.098 178.753 176.600 0.093 0.000 0.989 128 E CA 0.787 57.224 56.400 0.062 0.000 0.824 128 E CB -0.164 29.560 29.700 0.041 0.000 0.756 128 E HN 0.293 nan 8.360 nan 0.000 0.477 129 G N 0.476 109.313 108.800 0.062 0.000 2.402 129 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.216 129 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.216 129 G C 1.114 176.180 174.900 0.277 0.000 1.162 129 G CA 0.827 46.003 45.100 0.127 0.000 0.777 129 G HN 0.351 nan 8.290 nan 0.000 0.539 130 H N 0.063 119.251 119.070 0.196 0.000 2.321 130 H HA 0.002 4.558 4.556 -0.000 0.000 0.300 130 H C 2.666 178.183 175.328 0.315 0.000 1.087 130 H CA 0.814 57.019 56.048 0.263 0.000 1.319 130 H CB 0.030 29.947 29.762 0.258 0.000 1.379 130 H HN 0.290 nan 8.280 nan 0.000 0.501 131 I N 0.721 121.507 120.570 0.359 0.000 2.163 131 I HA -0.293 3.877 4.170 -0.000 0.000 0.243 131 I C 2.411 178.655 176.117 0.212 0.000 1.085 131 I CA 1.466 62.917 61.300 0.252 0.000 1.347 131 I CB -0.188 37.915 38.000 0.171 0.000 1.044 131 I HN 0.273 nan 8.210 nan 0.000 0.408 132 D N -0.051 120.471 120.400 0.204 0.000 2.123 132 D HA -0.273 4.367 4.640 -0.000 0.000 0.196 132 D C 1.918 178.328 176.300 0.184 0.000 0.992 132 D CA 1.338 55.435 54.000 0.163 0.000 0.833 132 D CB -0.232 40.660 40.800 0.153 0.000 0.954 132 D HN 0.407 nan 8.370 nan 0.000 0.455 133 W N 0.388 121.757 121.300 0.115 0.000 2.355 133 W HA -0.155 4.505 4.660 0.000 0.000 0.309 133 W C 1.971 178.556 176.519 0.109 0.000 1.206 133 W CA 0.880 58.289 57.345 0.106 0.000 1.284 133 W CB -0.465 29.063 29.460 0.114 0.000 1.145 133 W HN -0.017 nan 8.180 nan 0.000 0.502 134 L N 1.018 122.321 121.223 0.134 0.000 1.989 134 L HA -0.221 4.119 4.340 -0.000 0.000 0.211 134 L C 2.309 179.092 176.870 -0.145 0.000 1.071 134 L CA 2.163 56.969 54.840 -0.055 0.000 0.749 134 L CB -1.802 40.371 42.059 0.190 0.000 0.890 134 L HN 0.168 nan 8.230 nan 0.000 0.431 135 E N -1.144 119.030 120.200 -0.043 0.000 2.085 135 E HA -0.215 4.135 4.350 -0.000 0.000 0.194 135 E C 1.972 178.504 176.600 -0.114 0.000 0.994 135 E CA 1.864 58.232 56.400 -0.055 0.000 0.801 135 E CB -0.141 29.559 29.700 -0.001 0.000 0.743 135 E HN 0.499 nan 8.360 nan 0.000 0.453 136 T N 1.243 115.713 114.554 -0.141 0.000 2.708 136 T HA -0.138 4.212 4.350 -0.000 0.000 0.266 136 T C 1.625 176.189 174.700 -0.226 0.000 1.037 136 T CA 1.045 63.054 62.100 -0.152 0.000 1.146 136 T CB -0.140 68.660 68.868 -0.114 0.000 0.865 136 T HN 0.097 nan 8.240 nan 0.000 0.435 137 E N 1.215 121.170 120.200 -0.408 0.000 2.058 137 E HA -0.053 4.297 4.350 -0.000 0.000 0.194 137 E C 2.350 178.723 176.600 -0.380 0.000 0.997 137 E CA 0.856 57.016 56.400 -0.402 0.000 0.801 137 E CB -0.604 28.685 29.700 -0.685 0.000 0.746 137 E HN 0.453 nan 8.360 nan 0.000 0.450 138 L N 1.144 122.175 121.223 -0.319 0.000 2.042 138 L HA -0.216 4.124 4.340 -0.000 0.000 0.210 138 L C 2.089 178.825 176.870 -0.223 0.000 1.076 138 L CA 1.228 55.909 54.840 -0.265 0.000 0.749 138 L CB -0.353 41.608 42.059 -0.163 0.000 0.893 138 L HN 0.006 nan 8.230 nan 0.000 0.432 139 D N -0.088 120.212 120.400 -0.166 0.000 2.144 139 D HA -0.130 4.510 4.640 -0.000 0.000 0.200 139 D C 2.397 178.627 176.300 -0.117 0.000 0.978 139 D CA 1.019 54.948 54.000 -0.118 0.000 0.833 139 D CB -0.111 40.642 40.800 -0.080 0.000 0.961 139 D HN 0.247 nan 8.370 nan 0.000 0.470 140 L N 0.446 121.591 121.223 -0.129 0.000 2.083 140 L HA -0.135 4.205 4.340 -0.000 0.000 0.209 140 L C 2.435 179.235 176.870 -0.116 0.000 1.083 140 L CA 0.644 55.446 54.840 -0.063 0.000 0.752 140 L CB -0.292 41.797 42.059 0.049 0.000 0.899 140 L HN 0.048 nan 8.230 nan 0.000 0.433 141 I N -0.686 119.661 120.570 -0.371 0.000 2.208 141 I HA -0.308 3.862 4.170 -0.000 0.000 0.245 141 I C 2.661 178.673 176.117 -0.175 0.000 1.097 141 I CA 1.181 62.230 61.300 -0.417 0.000 1.363 141 I CB -0.341 37.308 38.000 -0.584 0.000 1.051 141 I HN 0.379 nan 8.210 nan 0.000 0.413 142 Q N 0.783 120.497 119.800 -0.145 0.000 2.123 142 Q HA -0.135 4.205 4.340 -0.000 0.000 0.199 142 Q C 2.161 178.129 176.000 -0.054 0.000 0.966 142 Q CA 1.348 57.099 55.803 -0.087 0.000 0.845 142 Q CB -0.195 28.496 28.738 -0.078 0.000 0.907 142 Q HN 0.521 nan 8.270 nan 0.000 0.439 143 K N 0.541 120.913 120.400 -0.047 0.000 2.062 143 K HA 0.006 4.326 4.320 -0.000 0.000 0.205 143 K C 2.097 178.693 176.600 -0.007 0.000 1.051 143 K CA 1.355 57.628 56.287 -0.023 0.000 0.941 143 K CB -0.019 32.470 32.500 -0.018 0.000 0.719 143 K HN 0.247 nan 8.250 nan 0.000 0.440 144 M N -1.429 118.176 119.600 0.008 0.000 2.441 144 M HA 0.268 4.748 4.480 -0.000 0.000 0.244 144 M C 0.313 176.629 176.300 0.026 0.000 1.122 144 M CA 0.455 55.771 55.300 0.026 0.000 1.041 144 M CB 0.749 33.382 32.600 0.055 0.000 1.438 144 M HN 0.057 nan 8.290 nan 0.000 0.484 145 G N 1.877 110.683 108.800 0.010 0.000 2.733 145 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.686 145 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.686 145 G C -0.365 174.556 174.900 0.036 0.000 1.373 145 G CA -0.254 44.849 45.100 0.006 0.000 0.838 145 G HN 0.383 nan 8.290 nan 0.000 0.588 146 L N 0.492 121.726 121.223 0.017 0.000 2.056 146 L HA 0.031 4.371 4.340 -0.000 0.000 0.207 146 L C 2.846 179.765 176.870 0.082 0.000 1.078 146 L CA 2.964 57.832 54.840 0.046 0.000 0.749 146 L CB -0.744 41.315 42.059 0.000 0.000 0.901 146 L HN 0.788 nan 8.230 nan 0.000 0.433 147 Q N -0.384 119.438 119.800 0.037 0.000 2.030 147 Q HA -0.252 4.088 4.340 -0.000 0.000 0.204 147 Q C 2.108 178.126 176.000 0.029 0.000 0.986 147 Q CA 2.238 58.054 55.803 0.023 0.000 0.843 147 Q CB -0.432 28.309 28.738 0.005 0.000 0.904 147 Q HN 0.692 nan 8.270 nan 0.000 0.420 148 N N -0.445 118.278 118.700 0.038 0.000 2.120 148 N HA -0.199 4.541 4.740 -0.000 0.000 0.188 148 N C 1.744 177.277 175.510 0.040 0.000 1.024 148 N CA 0.860 53.928 53.050 0.031 0.000 0.852 148 N CB -0.153 38.354 38.487 0.033 0.000 1.003 148 N HN 0.209 nan 8.380 nan 0.000 0.424 149 Y N 1.543 121.823 120.300 -0.034 0.000 2.128 149 Y HA -0.198 4.352 4.550 -0.000 0.000 0.284 149 Y C 2.001 177.878 175.900 -0.038 0.000 1.154 149 Y CA 1.234 59.309 58.100 -0.041 0.000 1.149 149 Y CB -0.285 38.144 38.460 -0.052 0.000 0.976 149 Y HN -0.004 nan 8.280 nan 0.000 0.505 150 L N 0.788 122.020 121.223 0.016 0.000 2.046 150 L HA -0.247 4.093 4.340 -0.000 0.000 0.208 150 L C 2.611 179.423 176.870 -0.097 0.000 1.077 150 L CA 2.023 56.834 54.840 -0.049 0.000 0.747 150 L CB -1.579 40.493 42.059 0.022 0.000 0.896 150 L HN 0.416 nan 8.230 nan 0.000 0.432 151 Q N -0.627 119.133 119.800 -0.066 0.000 2.135 151 Q HA -0.198 4.142 4.340 -0.000 0.000 0.204 151 Q C 1.915 177.859 176.000 -0.094 0.000 0.981 151 Q CA 1.755 57.522 55.803 -0.060 0.000 0.856 151 Q CB 0.007 28.723 28.738 -0.036 0.000 0.902 151 Q HN 0.499 nan 8.270 nan 0.000 0.425 152 A N 0.015 122.744 122.820 -0.151 0.000 2.209 152 A HA -0.086 4.234 4.320 -0.000 0.000 0.212 152 A C 1.538 178.999 177.584 -0.205 0.000 1.158 152 A CA 0.630 52.565 52.037 -0.171 0.000 0.742 152 A CB 0.042 18.923 19.000 -0.199 0.000 0.790 152 A HN 0.362 nan 8.150 nan 0.000 0.472 153 Q N -0.518 119.144 119.800 -0.230 0.000 2.356 153 Q HA 0.139 4.479 4.340 -0.000 0.000 0.205 153 Q C 1.768 177.714 176.000 -0.090 0.000 0.901 153 Q CA 0.671 56.358 55.803 -0.194 0.000 0.938 153 Q CB -0.296 28.294 28.738 -0.247 0.000 1.081 153 Q HN 0.956 nan 8.270 nan 0.000 0.517 154 I N -1.066 119.465 120.570 -0.065 0.000 2.761 154 I HA 0.032 4.202 4.170 -0.000 0.000 0.261 154 I C 0.409 176.513 176.117 -0.021 0.000 1.198 154 I CA 0.191 61.476 61.300 -0.024 0.000 1.482 154 I CB 0.065 38.058 38.000 -0.012 0.000 1.100 154 I HN -0.065 nan 8.210 nan 0.000 0.445 155 R N 2.760 123.240 120.500 -0.033 0.000 2.494 155 R HA 0.437 4.777 4.340 -0.000 0.000 0.305 155 R C -0.615 175.666 176.300 -0.032 0.000 0.959 155 R CA -0.664 55.420 56.100 -0.027 0.000 0.864 155 R CB 1.228 31.513 30.300 -0.024 0.000 1.159 155 R HN 0.250 nan 8.270 nan 0.000 0.446 156 E N 2.372 122.555 120.200 -0.029 0.000 2.415 156 E HA -0.033 4.317 4.350 -0.000 0.000 0.262 156 E C -0.833 175.749 176.600 -0.030 0.000 1.038 156 E CA -0.313 56.069 56.400 -0.032 0.000 0.921 156 E CB 0.905 30.584 29.700 -0.034 0.000 0.950 156 E HN 0.639 nan 8.360 nan 0.000 0.438 157 E N 1.496 121.677 120.200 -0.031 0.000 2.283 157 E HA 0.226 4.576 4.350 -0.000 0.000 0.278 157 E C 0.194 176.777 176.600 -0.029 0.000 1.027 157 E CA -0.411 55.973 56.400 -0.026 0.000 0.843 157 E CB 0.927 30.616 29.700 -0.019 0.000 1.062 157 E HN 0.614 nan 8.360 nan 0.000 0.401 158 G N 0.000 108.786 108.800 -0.024 0.000 5.446 158 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 158 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 158 G CA 0.000 45.086 45.100 -0.023 0.000 0.502 158 G HN 0.000 nan 8.290 nan 0.000 0.925