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 3al4_1_H DATA FIRST_RESID 1 DATA SEQUENCE GLFGAIAGFI EGGWTGMVDG WYGYHHQNEQ GSGYAADLKS TQNAIDEITN DATA SEQUENCE KVNSVIEKMN TQFTAVGKEF NHLEKRIENL NKKVDDGFLD IWTYNAELLV DATA SEQUENCE LLENERTLDY HDSNVKNLYE KVRSQLKNNA KEIGNGCFEF YHKcDNTcME DATA SEQUENCE SVKNGTYDYP KY 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 1 G C 0.000 174.878 174.900 -0.036 0.000 0.946 1 G CA 0.000 45.081 45.100 -0.032 0.000 0.502 2 L N -0.105 121.106 121.223 -0.019 0.000 2.341 2 L HA 0.505 4.845 4.340 -0.000 0.000 0.214 2 L C 1.507 178.189 176.870 -0.313 0.000 1.115 2 L CA 1.426 56.169 54.840 -0.163 0.000 0.820 2 L CB -0.255 41.681 42.059 -0.206 0.000 0.944 2 L HN 0.196 nan 8.230 nan 0.000 0.452 3 F N -1.051 118.864 119.950 -0.058 0.000 2.678 3 F HA 0.388 4.915 4.527 -0.000 0.000 0.305 3 F C 1.836 177.604 175.800 -0.053 0.000 1.090 3 F CA 0.366 58.339 58.000 -0.046 0.000 1.272 3 F CB 0.028 38.993 39.000 -0.057 0.000 1.060 3 F HN 0.072 nan 8.300 nan 0.000 0.576 4 G N 0.429 109.242 108.800 0.022 0.000 2.189 4 G HA2 -0.370 3.590 3.960 -0.000 0.000 0.267 4 G HA3 -0.370 3.590 3.960 -0.000 0.000 0.267 4 G C 1.233 175.917 174.900 -0.359 0.000 0.975 4 G CA 0.573 45.638 45.100 -0.059 0.000 0.644 4 G HN 0.553 nan 8.290 nan 0.000 0.537 5 A N 0.025 122.599 122.820 -0.410 0.000 1.849 5 A HA 0.593 4.913 4.320 -0.000 0.000 0.214 5 A C 1.297 178.508 177.584 -0.622 0.000 1.269 5 A CA 0.964 52.492 52.037 -0.848 0.000 0.605 5 A CB -0.130 18.607 19.000 -0.438 0.000 0.937 5 A HN 0.762 nan 8.150 nan 0.000 0.461 6 I N 0.054 120.424 120.570 -0.334 0.000 2.598 6 I HA 0.241 4.411 4.170 -0.000 0.000 0.284 6 I C 1.238 177.228 176.117 -0.211 0.000 1.140 6 I CA 0.667 61.818 61.300 -0.249 0.000 1.420 6 I CB 0.567 38.472 38.000 -0.158 0.000 1.387 6 I HN 0.665 nan 8.210 nan 0.000 0.553 7 A N 4.388 127.087 122.820 -0.201 0.000 2.847 7 A HA -0.163 4.157 4.320 -0.000 0.000 0.263 7 A C 0.898 178.387 177.584 -0.159 0.000 1.391 7 A CA 1.055 53.002 52.037 -0.149 0.000 0.866 7 A CB -2.109 16.826 19.000 -0.109 0.000 1.057 7 A HN 0.999 nan 8.150 nan 0.000 0.673 8 G N -1.075 107.574 108.800 -0.251 0.000 3.306 8 G HA2 0.510 4.470 3.960 -0.000 0.000 0.202 8 G HA3 0.510 4.470 3.960 -0.000 0.000 0.202 8 G C 0.699 175.478 174.900 -0.203 0.000 1.673 8 G CA 0.285 45.238 45.100 -0.245 0.000 0.776 8 G HN 1.033 nan 8.290 nan 0.000 0.740 9 F N 0.334 120.218 119.950 -0.109 0.000 2.502 9 F HA 0.429 4.956 4.527 0.000 0.000 0.298 9 F C 0.864 176.592 175.800 -0.121 0.000 1.111 9 F CA -0.321 57.605 58.000 -0.124 0.000 1.445 9 F CB -0.385 38.510 39.000 -0.175 0.000 1.081 9 F HN -0.124 nan 8.300 nan 0.000 0.558 10 I N 1.868 122.226 120.570 -0.353 0.000 2.313 10 I HA 0.163 4.333 4.170 -0.000 0.000 0.286 10 I C 0.643 176.648 176.117 -0.187 0.000 1.091 10 I CA -0.187 60.997 61.300 -0.192 0.000 1.216 10 I CB 0.768 38.598 38.000 -0.283 0.000 1.434 10 I HN 0.143 nan 8.210 nan 0.000 0.487 11 E N 3.700 123.849 120.200 -0.085 0.000 2.153 11 E HA -0.048 4.302 4.350 -0.000 0.000 0.194 11 E C 1.151 177.703 176.600 -0.080 0.000 0.988 11 E CA 0.535 56.892 56.400 -0.072 0.000 0.811 11 E CB 0.174 29.862 29.700 -0.020 0.000 0.746 11 E HN 0.750 nan 8.360 nan 0.000 0.466 12 G N -0.178 108.578 108.800 -0.073 0.000 2.569 12 G HA2 0.557 4.517 3.960 -0.000 0.000 0.300 12 G HA3 0.557 4.517 3.960 -0.000 0.000 0.300 12 G C -0.627 174.170 174.900 -0.172 0.000 1.269 12 G CA -0.325 44.736 45.100 -0.065 0.000 0.959 12 G HN 0.142 nan 8.290 nan 0.000 0.478 13 G N -1.358 107.363 108.800 -0.133 0.000 2.491 13 G HA2 0.528 4.487 3.960 -0.000 0.000 0.327 13 G HA3 0.528 4.487 3.960 -0.000 0.000 0.327 13 G C -1.272 173.625 174.900 -0.005 0.000 1.189 13 G CA -0.632 44.343 45.100 -0.209 0.000 0.956 13 G HN 0.411 nan 8.290 nan 0.000 0.491 14 W N 1.497 122.740 121.300 -0.095 0.000 2.338 14 W HA 0.324 4.984 4.660 -0.000 0.000 0.315 14 W C 1.340 177.717 176.519 -0.236 0.000 1.005 14 W CA -1.160 56.068 57.345 -0.195 0.000 1.380 14 W CB 0.387 29.676 29.460 -0.285 0.000 1.235 14 W HN 0.741 nan 8.180 nan 0.000 0.409 15 T N -1.294 113.270 114.554 0.016 0.000 2.849 15 T HA -0.147 4.203 4.350 -0.000 0.000 0.270 15 T C 1.981 176.608 174.700 -0.122 0.000 1.066 15 T CA 1.757 63.833 62.100 -0.040 0.000 1.130 15 T CB -0.115 68.738 68.868 -0.024 0.000 0.864 15 T HN 0.392 nan 8.240 nan 0.000 0.481 16 G N 0.981 109.600 108.800 -0.302 0.000 2.422 16 G HA2 -0.008 3.952 3.960 -0.000 0.000 0.218 16 G HA3 -0.008 3.952 3.960 -0.000 0.000 0.218 16 G C 0.735 175.378 174.900 -0.428 0.000 1.146 16 G CA 0.320 45.125 45.100 -0.492 0.000 0.769 16 G HN 0.607 nan 8.290 nan 0.000 0.547 17 M N 2.131 121.474 119.600 -0.427 0.000 2.156 17 M HA 0.346 4.826 4.480 -0.000 0.000 0.345 17 M C 0.613 176.914 176.300 0.002 0.000 1.398 17 M CA -0.292 54.968 55.300 -0.067 0.000 1.148 17 M CB 1.155 33.851 32.600 0.160 0.000 1.663 17 M HN 0.025 nan 8.290 nan 0.000 0.464 18 V N 0.886 120.812 119.914 0.020 0.000 3.159 18 V HA 0.306 4.425 4.120 -0.000 0.000 0.333 18 V C 0.260 176.356 176.094 0.004 0.000 1.424 18 V CA -0.131 62.174 62.300 0.008 0.000 1.125 18 V CB -0.107 31.718 31.823 0.002 0.000 1.075 18 V HN 0.732 nan 8.190 nan 0.000 0.482 19 D N 1.860 122.276 120.400 0.026 0.000 2.277 19 D HA 0.381 5.021 4.640 -0.000 0.000 0.209 19 D C 1.149 177.422 176.300 -0.045 0.000 0.970 19 D CA 1.664 55.671 54.000 0.011 0.000 0.874 19 D CB 1.182 42.019 40.800 0.063 0.000 0.982 19 D HN 0.664 nan 8.370 nan 0.000 0.504 20 G N -1.342 107.429 108.800 -0.047 0.000 2.682 20 G HA2 0.225 4.185 3.960 -0.000 0.000 0.303 20 G HA3 0.225 4.185 3.960 -0.000 0.000 0.303 20 G C -0.728 174.101 174.900 -0.118 0.000 1.341 20 G CA -0.590 44.422 45.100 -0.148 0.000 0.784 20 G HN -0.111 nan 8.290 nan 0.000 0.497 21 W N -0.395 120.703 121.300 -0.337 0.000 2.494 21 W HA 0.298 4.956 4.660 -0.003 0.000 0.286 21 W C 0.102 176.209 176.519 -0.686 0.000 1.218 21 W CA 0.385 57.348 57.345 -0.636 0.000 1.313 21 W CB -0.356 28.497 29.460 -1.013 0.000 1.105 21 W HN 0.336 nan 8.180 nan 0.000 0.561 22 Y N -0.695 119.714 120.300 0.181 0.000 2.499 22 Y HA 0.746 5.296 4.550 -0.001 0.000 0.347 22 Y C 0.675 176.566 175.900 -0.015 0.000 0.987 22 Y CA -0.851 57.264 58.100 0.025 0.000 1.044 22 Y CB 1.394 39.848 38.460 -0.009 0.000 1.245 22 Y HN -0.127 nan 8.280 nan 0.000 0.461 23 G N 0.287 109.119 108.800 0.052 0.000 2.494 23 G HA2 0.524 4.484 3.960 -0.000 0.000 0.308 23 G HA3 0.524 4.484 3.960 -0.000 0.000 0.308 23 G C -2.303 172.564 174.900 -0.055 0.000 1.263 23 G CA -0.882 44.199 45.100 -0.032 0.000 0.840 23 G HN 0.429 nan 8.290 nan 0.000 0.479 24 Y N -0.876 119.729 120.300 0.508 0.000 2.659 24 Y HA 0.760 5.310 4.550 -0.000 0.000 0.333 24 Y C -0.002 176.230 175.900 0.554 0.000 1.064 24 Y CA -0.977 57.454 58.100 0.553 0.000 1.141 24 Y CB 2.125 40.798 38.460 0.356 0.000 1.316 24 Y HN 0.613 nan 8.280 nan 0.000 0.509 25 H N 1.961 121.290 119.070 0.431 0.000 3.108 25 H HA 0.161 4.717 4.556 -0.000 0.000 0.301 25 H C -1.012 174.320 175.328 0.006 0.000 1.139 25 H CA -0.595 55.432 56.048 -0.036 0.000 1.552 25 H CB 0.433 29.815 29.762 -0.634 0.000 1.663 25 H HN 0.983 nan 8.280 nan 0.000 0.517 26 H N 3.003 121.878 119.070 -0.325 0.000 2.603 26 H HA 0.201 4.757 4.556 -0.000 0.000 0.370 26 H C -0.664 174.389 175.328 -0.459 0.000 1.225 26 H CA -0.457 55.441 56.048 -0.249 0.000 1.410 26 H CB 1.878 31.557 29.762 -0.138 0.000 1.495 26 H HN 0.517 nan 8.280 nan 0.000 0.602 27 Q N 1.734 121.382 119.800 -0.253 0.000 3.112 27 Q HA 0.164 4.504 4.340 -0.000 0.000 0.300 27 Q C -1.304 174.656 176.000 -0.065 0.000 0.760 27 Q CA -0.397 55.247 55.803 -0.265 0.000 0.979 27 Q CB -0.307 28.326 28.738 -0.176 0.000 1.512 27 Q HN 0.935 nan 8.270 nan 0.000 0.378 28 N N -1.570 117.134 118.700 0.008 0.000 2.681 28 N HA 0.266 5.006 4.740 -0.000 0.000 0.311 28 N C 0.252 175.755 175.510 -0.011 0.000 1.303 28 N CA -0.630 52.419 53.050 -0.001 0.000 0.926 28 N CB 0.738 39.210 38.487 -0.026 0.000 1.136 28 N HN 0.096 nan 8.380 nan 0.000 0.592 29 E N -0.863 119.321 120.200 -0.026 0.000 2.478 29 E HA -0.115 4.235 4.350 -0.000 0.000 0.198 29 E C 0.670 177.260 176.600 -0.017 0.000 1.046 29 E CA 0.759 57.145 56.400 -0.024 0.000 0.870 29 E CB -0.013 29.667 29.700 -0.033 0.000 0.818 29 E HN 0.533 nan 8.360 nan 0.000 0.527 30 Q N -0.247 119.550 119.800 -0.005 0.000 2.247 30 Q HA 0.247 4.587 4.340 -0.000 0.000 0.204 30 Q C 0.249 176.269 176.000 0.033 0.000 0.872 30 Q CA 0.144 55.949 55.803 0.003 0.000 0.951 30 Q CB 1.637 30.367 28.738 -0.013 0.000 1.099 30 Q HN 0.229 nan 8.270 nan 0.000 0.501 31 G N -1.117 107.700 108.800 0.029 0.000 2.331 31 G HA2 0.015 3.975 3.960 -0.000 0.000 0.402 31 G HA3 0.015 3.975 3.960 -0.000 0.000 0.402 31 G C -0.728 174.101 174.900 -0.118 0.000 1.275 31 G CA -0.534 44.566 45.100 0.000 0.000 1.003 31 G HN 0.050 nan 8.290 nan 0.000 0.500 32 S N -1.502 114.040 115.700 -0.263 0.000 2.921 32 S HA 1.048 5.518 4.470 -0.000 0.000 0.315 32 S C 0.470 174.706 174.600 -0.606 0.000 1.087 32 S CA 0.676 58.460 58.200 -0.693 0.000 0.877 32 S CB 1.304 64.253 63.200 -0.419 0.000 1.340 32 S HN 2.730 nan 8.310 nan 0.000 0.622 33 G N -0.429 108.010 108.800 -0.602 0.000 2.357 33 G HA2 0.210 4.169 3.960 -0.000 0.000 0.643 33 G HA3 0.210 4.169 3.960 -0.000 0.000 0.643 33 G C -2.180 172.573 174.900 -0.245 0.000 1.358 33 G CA -1.058 43.884 45.100 -0.263 0.000 0.986 33 G HN 0.460 nan 8.290 nan 0.000 0.620 34 Y N -0.303 120.095 120.300 0.164 0.000 2.420 34 Y HA 0.738 5.288 4.550 0.000 0.000 0.334 34 Y C 0.734 176.775 175.900 0.236 0.000 1.094 34 Y CA 0.013 58.237 58.100 0.207 0.000 1.126 34 Y CB 2.459 41.009 38.460 0.150 0.000 1.217 34 Y HN 1.216 nan 8.280 nan 0.000 0.462 35 A N 1.610 124.705 122.820 0.458 0.000 2.446 35 A HA 0.763 5.083 4.320 -0.000 0.000 0.282 35 A C -0.832 176.990 177.584 0.398 0.000 1.102 35 A CA -0.665 51.592 52.037 0.366 0.000 0.737 35 A CB 0.186 19.372 19.000 0.309 0.000 1.212 35 A HN 0.885 nan 8.150 nan 0.000 0.434 36 A N 2.180 125.170 122.820 0.284 0.000 2.440 36 A HA 0.484 4.804 4.320 -0.000 0.000 0.251 36 A C 0.161 177.887 177.584 0.236 0.000 1.089 36 A CA -0.104 52.068 52.037 0.225 0.000 0.779 36 A CB 0.037 19.116 19.000 0.133 0.000 1.022 36 A HN 0.808 nan 8.150 nan 0.000 0.492 37 D N 2.153 122.681 120.400 0.213 0.000 2.401 37 D HA 0.057 4.697 4.640 -0.000 0.000 0.254 37 D C 0.998 177.414 176.300 0.194 0.000 1.192 37 D CA 0.071 54.226 54.000 0.259 0.000 0.885 37 D CB 0.450 41.366 40.800 0.193 0.000 1.147 37 D HN 0.466 nan 8.370 nan 0.000 0.478 38 L N 4.401 125.729 121.223 0.175 0.000 1.961 38 L HA -0.137 4.203 4.340 -0.000 0.000 0.210 38 L C 2.311 179.246 176.870 0.107 0.000 1.072 38 L CA 1.262 56.171 54.840 0.116 0.000 0.749 38 L CB -0.144 41.973 42.059 0.097 0.000 0.889 38 L HN 0.474 nan 8.230 nan 0.000 0.432 39 K N -1.119 119.350 120.400 0.115 0.000 2.097 39 K HA -0.197 4.123 4.320 -0.000 0.000 0.206 39 K C 2.270 178.943 176.600 0.123 0.000 1.049 39 K CA 1.620 57.968 56.287 0.101 0.000 0.933 39 K CB -0.036 32.517 32.500 0.089 0.000 0.717 39 K HN 0.229 nan 8.250 nan 0.000 0.442 40 S N -0.402 115.392 115.700 0.158 0.000 2.345 40 S HA -0.106 4.364 4.470 -0.000 0.000 0.220 40 S C 1.785 176.588 174.600 0.339 0.000 1.031 40 S CA 1.885 60.206 58.200 0.202 0.000 0.996 40 S CB -0.406 62.905 63.200 0.185 0.000 0.882 40 S HN 0.444 nan 8.310 nan 0.000 0.445 41 T N 1.543 116.288 114.554 0.318 0.000 2.788 41 T HA -0.122 4.228 4.350 -0.000 0.000 0.268 41 T C 1.910 176.661 174.700 0.085 0.000 1.044 41 T CA 1.700 63.918 62.100 0.197 0.000 1.139 41 T CB -0.427 68.438 68.868 -0.005 0.000 0.867 41 T HN 0.388 nan 8.240 nan 0.000 0.454 42 Q N 1.553 121.397 119.800 0.073 0.000 2.050 42 Q HA -0.071 4.269 4.340 -0.000 0.000 0.202 42 Q C 2.036 178.087 176.000 0.084 0.000 0.980 42 Q CA 1.775 57.600 55.803 0.036 0.000 0.840 42 Q CB -0.561 28.199 28.738 0.038 0.000 0.898 42 Q HN 0.448 nan 8.270 nan 0.000 0.424 43 N N -0.298 118.484 118.700 0.137 0.000 2.120 43 N HA -0.110 4.630 4.740 -0.000 0.000 0.188 43 N C 1.437 177.096 175.510 0.250 0.000 1.024 43 N CA 1.631 54.778 53.050 0.162 0.000 0.852 43 N CB -0.480 38.098 38.487 0.152 0.000 1.003 43 N HN 0.400 nan 8.380 nan 0.000 0.424 44 A N 0.857 123.910 122.820 0.389 0.000 1.883 44 A HA -0.149 4.171 4.320 -0.000 0.000 0.217 44 A C 2.213 180.102 177.584 0.509 0.000 1.186 44 A CA 1.201 53.613 52.037 0.625 0.000 0.624 44 A CB -0.867 18.722 19.000 0.981 0.000 0.822 44 A HN 0.266 nan 8.150 nan 0.000 0.444 45 I N -0.169 120.572 120.570 0.286 0.000 2.163 45 I HA -0.289 3.881 4.170 -0.000 0.000 0.243 45 I C 2.040 178.220 176.117 0.105 0.000 1.085 45 I CA 1.764 63.116 61.300 0.086 0.000 1.347 45 I CB -0.588 37.300 38.000 -0.186 0.000 1.044 45 I HN 0.299 nan 8.210 nan 0.000 0.408 46 D N 0.698 121.147 120.400 0.081 0.000 2.104 46 D HA -0.190 4.450 4.640 -0.000 0.000 0.194 46 D C 2.141 178.472 176.300 0.053 0.000 0.994 46 D CA 1.371 55.405 54.000 0.057 0.000 0.830 46 D CB -0.246 40.585 40.800 0.053 0.000 0.959 46 D HN 0.438 nan 8.370 nan 0.000 0.452 47 E N -0.065 120.174 120.200 0.066 0.000 2.072 47 E HA -0.090 4.260 4.350 -0.000 0.000 0.190 47 E C 2.190 178.742 176.600 -0.079 0.000 0.982 47 E CA 0.251 56.642 56.400 -0.014 0.000 0.803 47 E CB 0.147 29.829 29.700 -0.030 0.000 0.755 47 E HN 0.207 nan 8.360 nan 0.000 0.453 48 I N 1.329 121.883 120.570 -0.028 0.000 2.286 48 I HA -0.197 3.973 4.170 -0.000 0.000 0.248 48 I C 2.304 178.441 176.117 0.033 0.000 1.115 48 I CA 1.343 62.635 61.300 -0.013 0.000 1.392 48 I CB -1.310 36.796 38.000 0.178 0.000 1.065 48 I HN 0.095 nan 8.210 nan 0.000 0.418 49 T N 0.728 115.319 114.554 0.063 0.000 2.652 49 T HA -0.228 4.122 4.350 -0.000 0.000 0.267 49 T C 1.758 176.467 174.700 0.014 0.000 1.039 49 T CA 2.086 64.212 62.100 0.043 0.000 1.153 49 T CB -0.464 68.426 68.868 0.037 0.000 0.863 49 T HN 0.310 nan 8.240 nan 0.000 0.428 50 N N 0.621 119.323 118.700 0.003 0.000 2.149 50 N HA -0.125 4.615 4.740 -0.000 0.000 0.188 50 N C 1.786 177.285 175.510 -0.019 0.000 1.019 50 N CA 1.280 54.325 53.050 -0.007 0.000 0.857 50 N CB -0.085 38.396 38.487 -0.010 0.000 0.997 50 N HN 0.354 nan 8.380 nan 0.000 0.426 51 K N -0.152 120.226 120.400 -0.037 0.000 2.009 51 K HA -0.113 4.207 4.320 -0.000 0.000 0.210 51 K C 1.659 178.246 176.600 -0.023 0.000 1.049 51 K CA 1.525 57.783 56.287 -0.048 0.000 0.929 51 K CB -0.152 32.294 32.500 -0.089 0.000 0.714 51 K HN 0.027 nan 8.250 nan 0.000 0.440 52 V N 2.014 121.922 119.914 -0.010 0.000 2.343 52 V HA -0.242 3.878 4.120 -0.000 0.000 0.247 52 V C 1.970 178.064 176.094 0.000 0.000 1.051 52 V CA 1.922 64.223 62.300 0.001 0.000 1.036 52 V CB -0.735 31.097 31.823 0.015 0.000 0.654 52 V HN 0.399 nan 8.190 nan 0.000 0.451 53 N N 0.304 119.004 118.700 0.001 0.000 2.166 53 N HA -0.120 4.620 4.740 -0.000 0.000 0.186 53 N C 2.122 177.632 175.510 -0.001 0.000 1.019 53 N CA 1.703 54.753 53.050 0.000 0.000 0.856 53 N CB -0.389 38.099 38.487 0.002 0.000 0.993 53 N HN 0.423 nan 8.380 nan 0.000 0.426 54 S N 0.219 115.917 115.700 -0.003 0.000 2.348 54 S HA -0.058 4.412 4.470 -0.000 0.000 0.221 54 S C 2.205 176.807 174.600 0.004 0.000 1.033 54 S CA 0.889 59.089 58.200 -0.000 0.000 1.010 54 S CB -0.407 62.790 63.200 -0.004 0.000 0.891 54 S HN 0.086 nan 8.310 nan 0.000 0.442 55 V N 1.876 121.791 119.914 0.003 0.000 2.453 55 V HA -0.191 3.929 4.120 -0.000 0.000 0.252 55 V C 1.896 177.994 176.094 0.006 0.000 1.068 55 V CA 1.563 63.869 62.300 0.009 0.000 1.070 55 V CB -0.722 31.105 31.823 0.006 0.000 0.664 55 V HN 0.440 nan 8.190 nan 0.000 0.461 56 I N -0.999 119.570 120.570 -0.002 0.000 2.512 56 I HA -0.060 4.110 4.170 -0.000 0.000 0.247 56 I C 2.586 178.696 176.117 -0.011 0.000 1.094 56 I CA 0.855 62.148 61.300 -0.011 0.000 1.427 56 I CB -0.377 37.616 38.000 -0.011 0.000 1.149 56 I HN 0.225 nan 8.210 nan 0.000 0.438 57 E N 1.493 121.690 120.200 -0.005 0.000 2.153 57 E HA -0.223 4.127 4.350 -0.000 0.000 0.194 57 E C 1.708 178.308 176.600 0.000 0.000 0.988 57 E CA 1.083 57.481 56.400 -0.003 0.000 0.811 57 E CB 0.200 29.900 29.700 -0.000 0.000 0.746 57 E HN 0.124 nan 8.360 nan 0.000 0.466 58 K N 0.150 120.554 120.400 0.007 0.000 2.439 58 K HA -0.044 4.276 4.320 -0.000 0.000 0.197 58 K C 0.934 177.544 176.600 0.016 0.000 1.041 58 K CA 0.197 56.494 56.287 0.016 0.000 0.970 58 K CB -0.357 32.160 32.500 0.028 0.000 0.773 58 K HN 0.089 nan 8.250 nan 0.000 0.479 59 M N 1.929 121.526 119.600 -0.004 0.000 3.213 59 M HA 0.118 4.598 4.480 -0.000 0.000 0.275 59 M C -0.955 175.320 176.300 -0.041 0.000 1.424 59 M CA -0.542 54.738 55.300 -0.033 0.000 1.561 59 M CB -0.598 31.955 32.600 -0.079 0.000 1.109 59 M HN -0.205 nan 8.290 nan 0.000 0.552 60 N N 2.121 120.810 118.700 -0.019 0.000 2.546 60 N HA 0.311 5.051 4.740 -0.000 0.000 0.238 60 N C -0.952 174.547 175.510 -0.019 0.000 0.984 60 N CA -0.047 52.993 53.050 -0.016 0.000 0.935 60 N CB 0.827 39.315 38.487 0.001 0.000 1.122 60 N HN 0.628 nan 8.380 nan 0.000 0.510 61 T N 0.194 114.722 114.554 -0.043 0.000 2.899 61 T HA 0.329 4.679 4.350 -0.000 0.000 0.284 61 T C 0.386 175.080 174.700 -0.011 0.000 1.004 61 T CA -0.776 61.292 62.100 -0.054 0.000 1.043 61 T CB 1.141 69.943 68.868 -0.110 0.000 1.013 61 T HN 0.222 nan 8.240 nan 0.000 0.518 62 Q N 0.592 120.390 119.800 -0.003 0.000 2.306 62 Q HA 0.289 4.629 4.340 -0.000 0.000 0.241 62 Q C -0.763 175.275 176.000 0.064 0.000 0.948 62 Q CA -0.473 55.358 55.803 0.046 0.000 0.886 62 Q CB 0.917 29.683 28.738 0.046 0.000 1.227 62 Q HN 0.783 nan 8.270 nan 0.000 0.457 63 F N 1.442 121.386 119.950 -0.011 0.000 2.466 63 F HA 0.164 4.687 4.527 -0.006 0.000 0.363 63 F C 0.018 175.817 175.800 -0.000 0.000 1.109 63 F CA 0.457 58.452 58.000 -0.009 0.000 1.161 63 F CB 0.530 39.526 39.000 -0.007 0.000 1.117 63 F HN 0.242 nan 8.300 nan 0.000 0.539 64 T N 4.523 118.916 114.554 -0.268 0.000 2.916 64 T HA 0.698 5.048 4.350 -0.000 0.000 0.305 64 T C -1.227 173.336 174.700 -0.228 0.000 1.119 64 T CA -0.579 61.454 62.100 -0.111 0.000 1.008 64 T CB 1.315 70.168 68.868 -0.025 0.000 1.129 64 T HN 0.701 nan 8.240 nan 0.000 0.480 65 A N 4.276 127.043 122.820 -0.089 0.000 2.690 65 A HA 0.639 4.959 4.320 -0.000 0.000 0.342 65 A C 0.290 177.856 177.584 -0.031 0.000 1.410 65 A CA -0.499 51.487 52.037 -0.084 0.000 0.958 65 A CB -0.353 18.631 19.000 -0.027 0.000 1.153 65 A HN 0.819 nan 8.150 nan 0.000 0.497 66 V N 1.217 121.113 119.914 -0.031 0.000 3.209 66 V HA 0.412 4.531 4.120 -0.000 0.000 0.305 66 V C 1.213 177.310 176.094 0.006 0.000 1.127 66 V CA 0.926 63.234 62.300 0.013 0.000 1.235 66 V CB -0.046 31.789 31.823 0.020 0.000 0.987 66 V HN 2.014 nan 8.190 nan 0.000 0.499 67 G N 2.481 111.297 108.800 0.026 0.000 3.307 67 G HA2 -0.083 3.877 3.960 -0.000 0.000 0.686 67 G HA3 -0.083 3.877 3.960 -0.000 0.000 0.686 67 G C -0.889 173.996 174.900 -0.025 0.000 0.983 67 G CA -0.606 44.502 45.100 0.013 0.000 0.804 67 G HN 0.653 nan 8.290 nan 0.000 0.531 68 K N 1.325 121.694 120.400 -0.052 0.000 2.395 68 K HA 0.619 4.939 4.320 -0.000 0.000 0.245 68 K C -0.182 176.185 176.600 -0.388 0.000 1.017 68 K CA -0.838 55.302 56.287 -0.245 0.000 0.852 68 K CB 2.335 34.642 32.500 -0.321 0.000 1.311 68 K HN 0.657 nan 8.250 nan 0.000 0.452 69 E N 1.000 120.837 120.200 -0.605 0.000 2.176 69 E HA 0.452 4.802 4.350 -0.000 0.000 0.267 69 E C -1.199 174.986 176.600 -0.692 0.000 0.893 69 E CA -0.505 55.625 56.400 -0.451 0.000 0.761 69 E CB 1.184 30.752 29.700 -0.219 0.000 1.133 69 E HN 0.222 nan 8.360 nan 0.000 0.409 70 F N 1.556 121.506 119.950 0.001 0.000 2.576 70 F HA 0.292 4.819 4.527 -0.000 0.000 0.313 70 F C 0.453 176.248 175.800 -0.008 0.000 1.078 70 F CA -1.258 56.736 58.000 -0.009 0.000 0.921 70 F CB 1.244 40.236 39.000 -0.013 0.000 1.232 70 F HN 0.386 nan 8.300 nan 0.000 0.459 71 N N 0.158 118.946 118.700 0.147 0.000 2.379 71 N HA 0.074 4.813 4.740 -0.000 0.000 0.260 71 N C 1.034 176.553 175.510 0.014 0.000 1.254 71 N CA -0.327 52.755 53.050 0.053 0.000 0.958 71 N CB 0.026 38.477 38.487 -0.059 0.000 1.208 71 N HN 0.722 nan 8.380 nan 0.000 0.532 72 H N -0.903 118.201 119.070 0.056 0.000 2.489 72 H HA -0.048 4.507 4.556 -0.000 0.000 0.295 72 H C 0.749 176.094 175.328 0.028 0.000 1.082 72 H CA 1.013 57.084 56.048 0.038 0.000 1.295 72 H CB -0.249 29.529 29.762 0.026 0.000 1.380 72 H HN 0.434 nan 8.280 nan 0.000 0.548 73 L N 0.915 121.911 121.223 -0.378 0.000 2.685 73 L HA 0.175 4.515 4.340 -0.000 0.000 0.233 73 L C 0.324 177.129 176.870 -0.108 0.000 1.173 73 L CA 0.237 54.955 54.840 -0.204 0.000 0.961 73 L CB 0.275 42.174 42.059 -0.265 0.000 1.217 73 L HN 0.179 nan 8.230 nan 0.000 0.478 74 E N -0.706 119.453 120.200 -0.069 0.000 3.105 74 E HA 0.003 4.353 4.350 -0.000 0.000 0.198 74 E C 0.979 177.491 176.600 -0.146 0.000 0.976 74 E CA -0.148 56.212 56.400 -0.066 0.000 1.219 74 E CB 0.750 30.485 29.700 0.057 0.000 1.081 74 E HN 0.006 nan 8.360 nan 0.000 0.464 75 K N 1.453 121.796 120.400 -0.095 0.000 2.147 75 K HA -0.081 4.239 4.320 -0.000 0.000 0.205 75 K C 1.735 178.236 176.600 -0.165 0.000 1.049 75 K CA 1.376 57.602 56.287 -0.101 0.000 0.936 75 K CB 0.114 32.590 32.500 -0.040 0.000 0.722 75 K HN 0.048 nan 8.250 nan 0.000 0.446 76 R N 0.225 120.628 120.500 -0.161 0.000 2.062 76 R HA -0.032 4.307 4.340 -0.000 0.000 0.231 76 R C 2.352 178.505 176.300 -0.246 0.000 1.136 76 R CA 1.969 57.972 56.100 -0.161 0.000 0.948 76 R CB -0.587 29.644 30.300 -0.115 0.000 0.845 76 R HN 0.411 nan 8.270 nan 0.000 0.430 77 I N -1.247 119.109 120.570 -0.356 0.000 2.493 77 I HA -0.134 4.036 4.170 -0.000 0.000 0.254 77 I C 2.197 177.805 176.117 -0.849 0.000 1.160 77 I CA 1.415 62.409 61.300 -0.510 0.000 1.445 77 I CB -0.531 37.171 38.000 -0.496 0.000 1.086 77 I HN 0.203 nan 8.210 nan 0.000 0.433 78 E N 2.026 121.633 120.200 -0.989 0.000 2.110 78 E HA -0.231 4.119 4.350 -0.000 0.000 0.193 78 E C 1.812 178.253 176.600 -0.264 0.000 0.988 78 E CA 1.387 57.362 56.400 -0.708 0.000 0.804 78 E CB 0.039 29.565 29.700 -0.292 0.000 0.745 78 E HN 0.524 nan 8.360 nan 0.000 0.458 79 N N 0.671 119.240 118.700 -0.219 0.000 2.250 79 N HA -0.120 4.620 4.740 -0.000 0.000 0.181 79 N C 1.843 177.281 175.510 -0.119 0.000 1.017 79 N CA 0.515 53.489 53.050 -0.125 0.000 0.866 79 N CB -0.315 38.111 38.487 -0.101 0.000 0.985 79 N HN 0.197 nan 8.380 nan 0.000 0.429 80 L N 1.889 123.020 121.223 -0.153 0.000 2.012 80 L HA -0.132 4.208 4.340 -0.000 0.000 0.210 80 L C 1.825 178.636 176.870 -0.097 0.000 1.073 80 L CA 1.766 56.533 54.840 -0.121 0.000 0.748 80 L CB -1.271 40.714 42.059 -0.125 0.000 0.891 80 L HN 0.106 nan 8.230 nan 0.000 0.431 81 N N -0.035 118.610 118.700 -0.091 0.000 2.084 81 N HA -0.290 4.450 4.740 -0.000 0.000 0.190 81 N C 1.994 177.499 175.510 -0.007 0.000 1.030 81 N CA 1.939 54.991 53.050 0.003 0.000 0.849 81 N CB -0.318 38.259 38.487 0.151 0.000 1.012 81 N HN 0.473 nan 8.380 nan 0.000 0.423 82 K N 0.517 120.906 120.400 -0.019 0.000 2.152 82 K HA -0.187 4.133 4.320 -0.000 0.000 0.206 82 K C 1.966 178.536 176.600 -0.050 0.000 1.048 82 K CA 1.184 57.461 56.287 -0.016 0.000 0.933 82 K CB -0.110 32.381 32.500 -0.015 0.000 0.721 82 K HN 0.167 nan 8.250 nan 0.000 0.447 83 K N 0.483 120.836 120.400 -0.078 0.000 2.062 83 K HA -0.096 4.224 4.320 -0.000 0.000 0.205 83 K C 1.865 178.361 176.600 -0.173 0.000 1.051 83 K CA 1.394 57.619 56.287 -0.104 0.000 0.941 83 K CB 0.082 32.522 32.500 -0.100 0.000 0.719 83 K HN 0.094 nan 8.250 nan 0.000 0.440 84 V N 0.790 120.573 119.914 -0.219 0.000 2.343 84 V HA -0.239 3.881 4.120 -0.000 0.000 0.247 84 V C 1.657 177.465 176.094 -0.476 0.000 1.051 84 V CA 2.031 64.062 62.300 -0.449 0.000 1.036 84 V CB -0.719 30.889 31.823 -0.358 0.000 0.654 84 V HN 0.248 nan 8.190 nan 0.000 0.451 85 D N 0.581 120.878 120.400 -0.171 0.000 2.097 85 D HA -0.142 4.498 4.640 -0.000 0.000 0.195 85 D C 1.952 178.256 176.300 0.007 0.000 0.989 85 D CA 1.664 55.653 54.000 -0.018 0.000 0.827 85 D CB -0.399 40.420 40.800 0.032 0.000 0.966 85 D HN 0.434 nan 8.370 nan 0.000 0.456 86 D N -0.281 120.100 120.400 -0.032 0.000 2.224 86 D HA -0.027 4.613 4.640 -0.000 0.000 0.205 86 D C 2.064 178.357 176.300 -0.011 0.000 0.965 86 D CA 0.884 54.880 54.000 -0.005 0.000 0.852 86 D CB -0.393 40.396 40.800 -0.018 0.000 0.947 86 D HN 0.245 nan 8.370 nan 0.000 0.494 87 G N -0.073 108.670 108.800 -0.095 0.000 2.404 87 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.214 87 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.214 87 G C 1.562 176.499 174.900 0.062 0.000 1.189 87 G CA -0.004 45.039 45.100 -0.095 0.000 0.789 87 G HN 0.268 nan 8.290 nan 0.000 0.533 88 F N -0.017 119.976 119.950 0.072 0.000 2.216 88 F HA -0.059 4.470 4.527 0.004 0.000 0.300 88 F C 2.483 178.426 175.800 0.238 0.000 1.085 88 F CA 0.207 58.299 58.000 0.153 0.000 1.326 88 F CB -0.085 39.059 39.000 0.241 0.000 1.027 88 F HN 0.136 nan 8.300 nan 0.000 0.497 89 L N 0.543 121.971 121.223 0.341 0.000 2.046 89 L HA -0.207 4.133 4.340 -0.000 0.000 0.208 89 L C 1.737 178.735 176.870 0.213 0.000 1.077 89 L CA 1.932 56.926 54.840 0.257 0.000 0.747 89 L CB -0.895 41.257 42.059 0.156 0.000 0.896 89 L HN -0.075 nan 8.230 nan 0.000 0.432 90 D N -0.482 120.005 120.400 0.145 0.000 2.149 90 D HA -0.114 4.526 4.640 -0.000 0.000 0.201 90 D C 2.354 178.721 176.300 0.111 0.000 0.972 90 D CA 1.573 55.634 54.000 0.102 0.000 0.835 90 D CB -0.015 40.806 40.800 0.035 0.000 0.966 90 D HN 0.423 nan 8.370 nan 0.000 0.476 91 I N -0.468 120.148 120.570 0.076 0.000 2.142 91 I HA -0.234 3.936 4.170 -0.000 0.000 0.240 91 I C 2.273 178.380 176.117 -0.018 0.000 1.078 91 I CA 1.069 62.351 61.300 -0.031 0.000 1.343 91 I CB -0.312 37.578 38.000 -0.183 0.000 1.046 91 I HN 0.078 nan 8.210 nan 0.000 0.405 92 W N 0.901 122.270 121.300 0.115 0.000 2.358 92 W HA -0.175 4.487 4.660 0.004 0.000 0.303 92 W C 2.799 179.362 176.519 0.073 0.000 1.208 92 W CA 1.205 58.595 57.345 0.075 0.000 1.274 92 W CB -0.681 28.810 29.460 0.052 0.000 1.138 92 W HN 0.012 nan 8.180 nan 0.000 0.515 93 T N -0.481 114.261 114.554 0.313 0.000 2.674 93 T HA -0.317 4.033 4.350 -0.000 0.000 0.265 93 T C 1.346 176.156 174.700 0.184 0.000 1.039 93 T CA 1.708 63.934 62.100 0.211 0.000 1.150 93 T CB -0.866 68.106 68.868 0.173 0.000 0.864 93 T HN 0.147 nan 8.240 nan 0.000 0.427 94 Y N 2.567 122.908 120.300 0.068 0.000 2.145 94 Y HA -0.180 4.370 4.550 0.000 0.000 0.286 94 Y C 2.254 178.172 175.900 0.031 0.000 1.145 94 Y CA 1.430 59.550 58.100 0.034 0.000 1.148 94 Y CB -0.476 37.989 38.460 0.008 0.000 0.981 94 Y HN 0.125 nan 8.280 nan 0.000 0.507 95 N N 0.238 118.997 118.700 0.099 0.000 2.120 95 N HA -0.161 4.579 4.740 -0.000 0.000 0.188 95 N C 1.956 177.475 175.510 0.016 0.000 1.024 95 N CA 1.571 54.629 53.050 0.014 0.000 0.852 95 N CB -0.849 37.642 38.487 0.007 0.000 1.003 95 N HN 0.496 nan 8.380 nan 0.000 0.424 96 A N 1.399 124.281 122.820 0.103 0.000 1.902 96 A HA -0.122 4.198 4.320 -0.000 0.000 0.217 96 A C 2.046 179.635 177.584 0.007 0.000 1.181 96 A CA 1.220 53.311 52.037 0.090 0.000 0.623 96 A CB -0.348 18.732 19.000 0.133 0.000 0.818 96 A HN 0.150 nan 8.150 nan 0.000 0.443 97 E N -0.064 120.118 120.200 -0.029 0.000 2.051 97 E HA -0.147 4.203 4.350 -0.000 0.000 0.192 97 E C 2.054 178.579 176.600 -0.124 0.000 0.991 97 E CA 0.834 57.192 56.400 -0.071 0.000 0.799 97 E CB -0.401 29.251 29.700 -0.081 0.000 0.748 97 E HN 0.461 nan 8.360 nan 0.000 0.449 98 L N 0.582 121.671 121.223 -0.223 0.000 2.093 98 L HA -0.143 4.197 4.340 -0.000 0.000 0.208 98 L C 2.586 179.387 176.870 -0.114 0.000 1.085 98 L CA 0.833 55.537 54.840 -0.226 0.000 0.755 98 L CB -0.887 40.951 42.059 -0.368 0.000 0.904 98 L HN 0.181 nan 8.230 nan 0.000 0.435 99 L N -0.432 120.745 121.223 -0.076 0.000 2.012 99 L HA -0.180 4.160 4.340 -0.000 0.000 0.210 99 L C 2.470 179.324 176.870 -0.027 0.000 1.073 99 L CA 1.610 56.431 54.840 -0.032 0.000 0.748 99 L CB -0.552 41.509 42.059 0.004 0.000 0.891 99 L HN -0.064 nan 8.230 nan 0.000 0.431 100 V N -0.381 119.517 119.914 -0.027 0.000 2.295 100 V HA -0.309 3.811 4.120 -0.000 0.000 0.246 100 V C 2.566 178.643 176.094 -0.027 0.000 1.049 100 V CA 1.996 64.284 62.300 -0.021 0.000 1.024 100 V CB -0.552 31.260 31.823 -0.017 0.000 0.648 100 V HN 0.432 nan 8.190 nan 0.000 0.447 101 L N -0.700 120.499 121.223 -0.040 0.000 1.970 101 L HA -0.225 4.115 4.340 -0.000 0.000 0.212 101 L C 2.489 179.340 176.870 -0.032 0.000 1.071 101 L CA 1.761 56.577 54.840 -0.039 0.000 0.751 101 L CB -0.707 41.320 42.059 -0.054 0.000 0.889 101 L HN 0.300 nan 8.230 nan 0.000 0.432 102 L N -0.685 120.516 121.223 -0.037 0.000 2.012 102 L HA -0.213 4.127 4.340 -0.000 0.000 0.210 102 L C 2.786 179.646 176.870 -0.016 0.000 1.073 102 L CA 1.217 56.041 54.840 -0.026 0.000 0.748 102 L CB -0.668 41.374 42.059 -0.028 0.000 0.891 102 L HN 0.319 nan 8.230 nan 0.000 0.431 103 E N 0.102 120.292 120.200 -0.018 0.000 2.106 103 E HA -0.151 4.199 4.350 -0.000 0.000 0.192 103 E C 1.972 178.565 176.600 -0.012 0.000 0.984 103 E CA 0.825 57.215 56.400 -0.016 0.000 0.806 103 E CB -0.410 29.279 29.700 -0.018 0.000 0.750 103 E HN 0.446 nan 8.360 nan 0.000 0.458 104 N N 1.133 119.826 118.700 -0.011 0.000 2.120 104 N HA -0.180 4.560 4.740 -0.000 0.000 0.188 104 N C 1.776 177.288 175.510 0.004 0.000 1.024 104 N CA 1.157 54.203 53.050 -0.006 0.000 0.852 104 N CB -0.288 38.192 38.487 -0.011 0.000 1.003 104 N HN 0.162 nan 8.380 nan 0.000 0.424 105 E N 1.353 121.554 120.200 0.001 0.000 2.077 105 E HA -0.071 4.279 4.350 -0.000 0.000 0.193 105 E C 1.793 178.410 176.600 0.029 0.000 0.989 105 E CA 1.259 57.664 56.400 0.009 0.000 0.800 105 E CB -0.003 29.696 29.700 -0.001 0.000 0.746 105 E HN 0.281 nan 8.360 nan 0.000 0.452 106 R N -0.698 119.817 120.500 0.025 0.000 2.092 106 R HA -0.024 4.316 4.340 -0.000 0.000 0.231 106 R C 2.369 178.705 176.300 0.060 0.000 1.119 106 R CA 1.621 57.747 56.100 0.044 0.000 0.970 106 R CB -0.409 29.904 30.300 0.020 0.000 0.864 106 R HN 0.199 nan 8.270 nan 0.000 0.440 107 T N 1.769 116.339 114.554 0.027 0.000 2.777 107 T HA -0.050 4.300 4.350 -0.000 0.000 0.266 107 T C 1.914 176.686 174.700 0.119 0.000 1.040 107 T CA 0.944 63.056 62.100 0.021 0.000 1.141 107 T CB -0.085 68.787 68.868 0.007 0.000 0.868 107 T HN 0.122 nan 8.240 nan 0.000 0.444 108 L N 0.850 122.140 121.223 0.111 0.000 2.056 108 L HA -0.095 4.245 4.340 -0.000 0.000 0.207 108 L C 2.426 179.373 176.870 0.128 0.000 1.078 108 L CA 1.165 56.078 54.840 0.121 0.000 0.749 108 L CB -0.610 41.478 42.059 0.049 0.000 0.901 108 L HN 0.153 nan 8.230 nan 0.000 0.433 109 D N -0.834 119.646 120.400 0.133 0.000 2.178 109 D HA -0.220 4.420 4.640 -0.000 0.000 0.201 109 D C 1.858 178.267 176.300 0.183 0.000 0.980 109 D CA 1.085 55.210 54.000 0.209 0.000 0.842 109 D CB -0.120 40.808 40.800 0.213 0.000 0.948 109 D HN 0.330 nan 8.370 nan 0.000 0.472 110 Y N 1.153 121.438 120.300 -0.026 0.000 2.163 110 Y HA -0.234 4.318 4.550 0.003 0.000 0.288 110 Y C 2.413 178.175 175.900 -0.230 0.000 1.136 110 Y CA 1.737 59.741 58.100 -0.160 0.000 1.147 110 Y CB -0.196 38.130 38.460 -0.225 0.000 0.987 110 Y HN 0.089 nan 8.280 nan 0.000 0.509 111 H N -0.690 118.373 119.070 -0.011 0.000 2.326 111 H HA -0.149 4.406 4.556 -0.001 0.000 0.301 111 H C 1.876 177.091 175.328 -0.188 0.000 1.081 111 H CA 1.709 57.716 56.048 -0.067 0.000 1.334 111 H CB -0.594 29.160 29.762 -0.013 0.000 1.385 111 H HN 0.418 nan 8.280 nan 0.000 0.504 112 D N 0.373 120.765 120.400 -0.014 0.000 2.133 112 D HA -0.153 4.487 4.640 -0.000 0.000 0.195 112 D C 2.442 178.572 176.300 -0.284 0.000 0.997 112 D CA 1.555 55.512 54.000 -0.072 0.000 0.840 112 D CB -0.125 40.722 40.800 0.079 0.000 0.947 112 D HN 0.206 nan 8.370 nan 0.000 0.452 113 S N -0.558 114.785 115.700 -0.596 0.000 2.355 113 S HA -0.146 4.324 4.470 -0.000 0.000 0.222 113 S C 1.807 175.964 174.600 -0.738 0.000 1.031 113 S CA 1.262 58.753 58.200 -1.182 0.000 0.993 113 S CB -0.353 61.909 63.200 -1.563 0.000 0.859 113 S HN 0.234 nan 8.310 nan 0.000 0.453 114 N N 1.280 119.546 118.700 -0.723 0.000 2.149 114 N HA -0.068 4.672 4.740 -0.000 0.000 0.188 114 N C 1.788 176.920 175.510 -0.629 0.000 1.019 114 N CA 1.383 53.982 53.050 -0.752 0.000 0.857 114 N CB -0.917 36.904 38.487 -1.109 0.000 0.997 114 N HN 0.319 nan 8.380 nan 0.000 0.426 115 V N 1.449 121.054 119.914 -0.514 0.000 2.237 115 V HA -0.243 3.877 4.120 -0.000 0.000 0.245 115 V C 2.440 178.467 176.094 -0.112 0.000 1.046 115 V CA 1.710 63.849 62.300 -0.268 0.000 1.007 115 V CB -0.541 31.177 31.823 -0.176 0.000 0.638 115 V HN 0.270 nan 8.190 nan 0.000 0.445 116 K N 0.890 121.220 120.400 -0.118 0.000 2.089 116 K HA -0.244 4.076 4.320 -0.000 0.000 0.210 116 K C 1.848 178.492 176.600 0.073 0.000 1.048 116 K CA 2.200 58.514 56.287 0.045 0.000 0.926 116 K CB -0.419 32.093 32.500 0.021 0.000 0.714 116 K HN 0.440 nan 8.250 nan 0.000 0.448 117 N N 0.221 118.866 118.700 -0.091 0.000 2.188 117 N HA -0.131 4.609 4.740 -0.000 0.000 0.184 117 N C 1.533 177.039 175.510 -0.007 0.000 1.018 117 N CA 1.051 54.060 53.050 -0.068 0.000 0.858 117 N CB -0.320 38.064 38.487 -0.173 0.000 0.989 117 N HN 0.132 nan 8.380 nan 0.000 0.426 118 L N 0.093 121.299 121.223 -0.028 0.000 2.046 118 L HA -0.122 4.218 4.340 -0.000 0.000 0.208 118 L C 2.103 179.062 176.870 0.150 0.000 1.077 118 L CA 1.410 56.270 54.840 0.033 0.000 0.747 118 L CB -0.949 41.087 42.059 -0.040 0.000 0.896 118 L HN 0.192 nan 8.230 nan 0.000 0.432 119 Y N 0.085 120.443 120.300 0.096 0.000 2.145 119 Y HA -0.247 4.303 4.550 -0.001 0.000 0.286 119 Y C 2.513 178.521 175.900 0.180 0.000 1.145 119 Y CA 1.978 60.204 58.100 0.210 0.000 1.148 119 Y CB -0.007 38.602 38.460 0.248 0.000 0.981 119 Y HN 0.206 nan 8.280 nan 0.000 0.507 120 E N 0.639 120.987 120.200 0.247 0.000 2.077 120 E HA -0.248 4.101 4.350 -0.000 0.000 0.193 120 E C 2.156 178.744 176.600 -0.020 0.000 0.989 120 E CA 1.379 57.846 56.400 0.110 0.000 0.800 120 E CB -0.325 29.454 29.700 0.133 0.000 0.746 120 E HN 0.500 nan 8.360 nan 0.000 0.452 121 K N 0.738 121.134 120.400 -0.007 0.000 2.147 121 K HA -0.110 4.210 4.320 -0.000 0.000 0.205 121 K C 2.065 178.602 176.600 -0.106 0.000 1.049 121 K CA 0.952 57.217 56.287 -0.036 0.000 0.936 121 K CB 0.142 32.644 32.500 0.004 0.000 0.722 121 K HN -0.070 nan 8.250 nan 0.000 0.446 122 V N 1.003 120.827 119.914 -0.150 0.000 2.379 122 V HA -0.150 3.970 4.120 -0.000 0.000 0.245 122 V C 2.522 178.282 176.094 -0.555 0.000 1.044 122 V CA 1.590 63.691 62.300 -0.332 0.000 1.036 122 V CB -0.464 31.156 31.823 -0.339 0.000 0.664 122 V HN 0.369 nan 8.190 nan 0.000 0.453 123 R N 0.875 121.074 120.500 -0.502 0.000 2.075 123 R HA -0.116 4.224 4.340 -0.000 0.000 0.232 123 R C 2.142 178.286 176.300 -0.259 0.000 1.126 123 R CA 1.756 57.609 56.100 -0.413 0.000 0.963 123 R CB -0.286 29.924 30.300 -0.150 0.000 0.858 123 R HN 0.636 nan 8.270 nan 0.000 0.435 124 S N -0.477 115.110 115.700 -0.188 0.000 2.754 124 S HA -0.016 4.454 4.470 -0.000 0.000 0.223 124 S C 1.293 175.778 174.600 -0.190 0.000 0.951 124 S CA 0.129 58.239 58.200 -0.151 0.000 0.954 124 S CB 0.562 63.707 63.200 -0.091 0.000 0.780 124 S HN 0.434 nan 8.310 nan 0.000 0.509 125 Q N 0.231 119.870 119.800 -0.269 0.000 2.577 125 Q HA 0.352 4.692 4.340 -0.000 0.000 0.242 125 Q C -0.356 175.396 176.000 -0.414 0.000 0.818 125 Q CA -0.059 55.570 55.803 -0.289 0.000 0.962 125 Q CB 0.315 28.887 28.738 -0.277 0.000 1.272 125 Q HN 0.614 nan 8.270 nan 0.000 0.593 126 L N 2.193 123.105 121.223 -0.517 0.000 2.281 126 L HA 0.348 4.688 4.340 -0.000 0.000 0.285 126 L C 0.075 176.799 176.870 -0.243 0.000 1.074 126 L CA -0.317 54.294 54.840 -0.381 0.000 0.817 126 L CB 1.076 42.844 42.059 -0.485 0.000 1.168 126 L HN 0.072 nan 8.230 nan 0.000 0.434 127 K N 1.449 121.777 120.400 -0.121 0.000 2.494 127 K HA 0.220 4.540 4.320 -0.000 0.000 0.244 127 K C 1.274 177.916 176.600 0.070 0.000 1.137 127 K CA -0.188 56.034 56.287 -0.108 0.000 0.872 127 K CB 0.054 32.379 32.500 -0.292 0.000 1.456 127 K HN 0.373 nan 8.250 nan 0.000 0.435 128 N N 1.398 120.233 118.700 0.225 0.000 2.354 128 N HA -0.024 4.716 4.740 -0.000 0.000 0.179 128 N C 0.826 176.529 175.510 0.322 0.000 1.021 128 N CA 0.785 53.991 53.050 0.260 0.000 0.887 128 N CB -0.216 38.413 38.487 0.236 0.000 0.974 128 N HN 0.260 nan 8.380 nan 0.000 0.437 129 N N 0.408 119.339 118.700 0.385 0.000 2.609 129 N HA 0.059 4.799 4.740 -0.000 0.000 0.190 129 N C 0.202 175.866 175.510 0.257 0.000 1.157 129 N CA 0.034 53.274 53.050 0.316 0.000 0.918 129 N CB 0.262 38.925 38.487 0.293 0.000 0.978 129 N HN 0.161 nan 8.380 nan 0.000 0.448 130 A N 0.813 123.663 122.820 0.050 0.000 2.566 130 A HA 0.478 4.797 4.320 -0.000 0.000 0.290 130 A C -1.552 175.886 177.584 -0.244 0.000 1.071 130 A CA -0.960 50.875 52.037 -0.337 0.000 0.658 130 A CB 1.216 19.966 19.000 -0.417 0.000 1.285 130 A HN 0.159 nan 8.150 nan 0.000 0.427 131 K N 0.630 120.837 120.400 -0.322 0.000 2.375 131 K HA 0.702 5.022 4.320 -0.000 0.000 0.249 131 K C -0.913 175.655 176.600 -0.052 0.000 0.942 131 K CA -0.612 55.621 56.287 -0.090 0.000 0.806 131 K CB 2.112 34.586 32.500 -0.043 0.000 1.227 131 K HN 0.609 nan 8.250 nan 0.000 0.430 132 E N 2.160 122.322 120.200 -0.062 0.000 2.338 132 E HA 0.068 4.418 4.350 -0.000 0.000 0.272 132 E C 0.481 176.979 176.600 -0.169 0.000 1.029 132 E CA -0.490 55.762 56.400 -0.247 0.000 0.872 132 E CB 0.791 30.369 29.700 -0.203 0.000 1.015 132 E HN 0.475 nan 8.360 nan 0.000 0.417 133 I N 1.245 121.694 120.570 -0.201 0.000 2.867 133 I HA 0.043 4.213 4.170 -0.000 0.000 0.265 133 I C 1.573 177.638 176.117 -0.086 0.000 1.162 133 I CA 1.185 62.426 61.300 -0.098 0.000 1.471 133 I CB -0.620 37.346 38.000 -0.057 0.000 1.123 133 I HN 0.886 nan 8.210 nan 0.000 0.440 134 G N 1.293 110.014 108.800 -0.132 0.000 2.253 134 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.209 134 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.209 134 G C 0.695 175.561 174.900 -0.057 0.000 0.997 134 G CA 0.235 45.260 45.100 -0.124 0.000 0.640 134 G HN 0.286 nan 8.290 nan 0.000 0.496 135 N N 1.288 119.988 118.700 -0.000 0.000 2.327 135 N HA 0.418 5.158 4.740 -0.000 0.000 0.231 135 N C 1.585 177.184 175.510 0.148 0.000 1.130 135 N CA 1.020 54.123 53.050 0.089 0.000 0.845 135 N CB -0.491 38.049 38.487 0.088 0.000 1.073 135 N HN 1.499 nan 8.380 nan 0.000 0.496 136 G N -0.414 108.457 108.800 0.119 0.000 2.155 136 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.257 136 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.257 136 G C -0.061 174.987 174.900 0.245 0.000 0.983 136 G CA 0.389 45.635 45.100 0.243 0.000 0.676 136 G HN 0.444 nan 8.290 nan 0.000 0.528 137 C N -0.096 119.219 119.300 0.025 0.000 2.455 137 C HA 0.814 5.274 4.460 -0.000 0.000 0.320 137 C C 0.075 174.925 174.990 -0.233 0.000 1.226 137 C CA -1.084 57.956 59.018 0.037 0.000 1.569 137 C CB 0.679 28.498 27.740 0.132 0.000 2.200 137 C HN 0.294 nan 8.230 nan 0.000 0.491 138 F N 1.354 121.287 119.950 -0.028 0.000 2.470 138 F HA 0.550 5.077 4.527 -0.001 0.000 0.329 138 F C 0.372 176.010 175.800 -0.270 0.000 1.072 138 F CA -0.593 57.281 58.000 -0.211 0.000 0.989 138 F CB 0.984 39.749 39.000 -0.391 0.000 1.193 138 F HN 0.518 nan 8.300 nan 0.000 0.481 139 E N 1.924 122.033 120.200 -0.152 0.000 2.191 139 E HA 0.381 4.731 4.350 -0.000 0.000 0.263 139 E C -1.547 174.842 176.600 -0.353 0.000 0.881 139 E CA -0.596 55.695 56.400 -0.183 0.000 0.757 139 E CB 0.858 30.497 29.700 -0.101 0.000 1.147 139 E HN 0.408 nan 8.360 nan 0.000 0.414 140 F N 3.271 123.172 119.950 -0.081 0.000 2.443 140 F HA 0.135 4.662 4.527 -0.001 0.000 0.353 140 F C 0.707 176.478 175.800 -0.049 0.000 1.101 140 F CA 0.063 58.022 58.000 -0.067 0.000 1.226 140 F CB 0.530 39.531 39.000 0.002 0.000 1.140 140 F HN 0.647 nan 8.300 nan 0.000 0.557 141 Y N -0.315 120.199 120.300 0.356 0.000 2.510 141 Y HA -0.021 4.529 4.550 0.000 0.000 0.273 141 Y C 0.629 176.747 175.900 0.363 0.000 1.119 141 Y CA -0.228 58.064 58.100 0.319 0.000 1.286 141 Y CB 0.052 38.696 38.460 0.307 0.000 1.061 141 Y HN 0.546 nan 8.280 nan 0.000 0.542 142 H N -0.491 118.817 119.070 0.398 0.000 2.587 142 H HA 0.312 4.867 4.556 -0.000 0.000 0.325 142 H C -0.523 174.875 175.328 0.117 0.000 1.012 142 H CA -1.224 54.974 56.048 0.250 0.000 1.213 142 H CB 0.696 30.594 29.762 0.226 0.000 1.431 142 H HN -0.283 nan 8.280 nan 0.000 0.492 143 K N 4.171 124.445 120.400 -0.211 0.000 2.404 143 K HA -0.083 4.237 4.320 -0.000 0.000 0.271 143 K C -0.619 175.599 176.600 -0.637 0.000 1.130 143 K CA 0.246 56.350 56.287 -0.306 0.000 1.181 143 K CB -0.425 31.987 32.500 -0.147 0.000 0.840 143 K HN 0.626 nan 8.250 nan 0.000 0.483 144 c N 6.600 124.802 118.600 -0.663 0.000 2.301 144 c HA 0.163 4.733 4.570 -0.000 0.000 0.313 144 c C 0.353 174.186 174.090 -0.430 0.000 1.121 144 c CA -0.960 54.923 56.329 -0.742 0.000 1.507 144 c CB -0.948 40.754 42.510 -1.346 0.000 1.975 144 c HN 0.825 nan 8.230 nan 0.000 0.425 145 D N 3.336 123.566 120.400 -0.283 0.000 2.376 145 D HA 0.018 4.658 4.640 -0.000 0.000 0.268 145 D C 0.953 177.144 176.300 -0.182 0.000 1.252 145 D CA -0.349 53.540 54.000 -0.185 0.000 1.041 145 D CB 0.230 40.950 40.800 -0.134 0.000 1.109 145 D HN 0.635 nan 8.370 nan 0.000 0.552 146 N N -1.172 117.435 118.700 -0.154 0.000 2.120 146 N HA -0.144 4.596 4.740 -0.000 0.000 0.188 146 N C 1.429 176.845 175.510 -0.157 0.000 1.024 146 N CA 1.670 54.609 53.050 -0.186 0.000 0.852 146 N CB -0.156 38.231 38.487 -0.166 0.000 1.003 146 N HN 0.630 nan 8.380 nan 0.000 0.424 147 T N -2.592 111.889 114.554 -0.121 0.000 3.219 147 T HA 0.094 4.444 4.350 -0.000 0.000 0.249 147 T C 1.678 176.322 174.700 -0.094 0.000 1.099 147 T CA -0.212 61.830 62.100 -0.096 0.000 0.988 147 T CB -0.322 68.500 68.868 -0.076 0.000 0.999 147 T HN 0.289 nan 8.240 nan 0.000 0.550 148 c N 0.657 119.186 118.600 -0.118 0.000 2.520 148 c HA 0.336 4.906 4.570 -0.000 0.000 0.291 148 c C 2.478 176.527 174.090 -0.068 0.000 1.364 148 c CA -0.146 56.121 56.329 -0.103 0.000 1.781 148 c CB -0.721 41.678 42.510 -0.185 0.000 2.171 148 c HN 0.489 nan 8.230 nan 0.000 0.516 149 M N 1.110 120.629 119.600 -0.136 0.000 2.260 149 M HA -0.133 4.346 4.480 -0.000 0.000 0.261 149 M C 1.738 177.977 176.300 -0.102 0.000 1.066 149 M CA 1.641 56.872 55.300 -0.115 0.000 1.082 149 M CB -1.469 31.027 32.600 -0.172 0.000 1.388 149 M HN 0.514 nan 8.290 nan 0.000 0.419 150 E N 0.297 120.442 120.200 -0.092 0.000 2.076 150 E HA -0.089 4.261 4.350 -0.000 0.000 0.190 150 E C 2.010 178.593 176.600 -0.029 0.000 0.979 150 E CA 1.581 57.935 56.400 -0.077 0.000 0.807 150 E CB -0.023 29.636 29.700 -0.068 0.000 0.761 150 E HN 0.559 nan 8.360 nan 0.000 0.454 151 S N -0.551 115.156 115.700 0.010 0.000 2.420 151 S HA -0.171 4.298 4.470 -0.000 0.000 0.237 151 S C 1.974 176.668 174.600 0.156 0.000 1.023 151 S CA 1.337 59.577 58.200 0.066 0.000 0.991 151 S CB -0.529 62.685 63.200 0.024 0.000 0.792 151 S HN 0.100 nan 8.310 nan 0.000 0.488 152 V N 1.853 121.850 119.914 0.139 0.000 2.346 152 V HA -0.050 4.070 4.120 -0.000 0.000 0.244 152 V C 2.688 178.750 176.094 -0.055 0.000 1.037 152 V CA 1.623 63.953 62.300 0.051 0.000 1.029 152 V CB -0.651 31.168 31.823 -0.006 0.000 0.663 152 V HN 0.440 nan 8.190 nan 0.000 0.454 153 K N 0.644 120.954 120.400 -0.150 0.000 2.002 153 K HA -0.178 4.142 4.320 -0.000 0.000 0.209 153 K C 2.126 178.729 176.600 0.004 0.000 1.048 153 K CA 1.541 57.731 56.287 -0.160 0.000 0.930 153 K CB -0.479 31.875 32.500 -0.243 0.000 0.714 153 K HN 0.325 nan 8.250 nan 0.000 0.438 154 N N 0.608 119.311 118.700 0.005 0.000 2.513 154 N HA -0.143 4.597 4.740 -0.000 0.000 0.187 154 N C 1.043 176.579 175.510 0.042 0.000 1.056 154 N CA 1.446 54.514 53.050 0.030 0.000 0.907 154 N CB -0.082 38.417 38.487 0.019 0.000 0.954 154 N HN 0.439 nan 8.380 nan 0.000 0.445 155 G N -0.980 107.848 108.800 0.047 0.000 2.184 155 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.264 155 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.264 155 G C 0.238 175.180 174.900 0.069 0.000 0.975 155 G CA 0.969 46.100 45.100 0.052 0.000 0.642 155 G HN 0.656 nan 8.290 nan 0.000 0.536 156 T N -1.940 112.658 114.554 0.073 0.000 3.281 156 T HA 0.536 4.886 4.350 -0.000 0.000 0.359 156 T C -0.498 174.266 174.700 0.107 0.000 1.459 156 T CA -0.592 61.551 62.100 0.071 0.000 1.114 156 T CB 0.629 69.517 68.868 0.033 0.000 1.162 156 T HN 0.673 nan 8.240 nan 0.000 0.665 157 Y N 4.016 124.317 120.300 0.003 0.000 2.447 157 Y HA 0.269 4.819 4.550 -0.000 0.000 0.325 157 Y C -0.226 175.694 175.900 0.033 0.000 0.976 157 Y CA -1.309 56.800 58.100 0.016 0.000 1.280 157 Y CB 0.799 39.272 38.460 0.021 0.000 1.104 157 Y HN 0.651 nan 8.280 nan 0.000 0.486 158 D N 3.583 123.922 120.400 -0.103 0.000 2.382 158 D HA -0.068 4.571 4.640 -0.000 0.000 0.245 158 D C -0.758 175.481 176.300 -0.101 0.000 1.120 158 D CA -0.232 53.746 54.000 -0.036 0.000 0.890 158 D CB 1.463 42.224 40.800 -0.065 0.000 1.201 158 D HN 0.737 nan 8.370 nan 0.000 0.433 159 Y N 1.735 122.040 120.300 0.009 0.000 2.850 159 Y HA 0.317 4.867 4.550 -0.000 0.000 0.360 159 Y C -2.079 173.812 175.900 -0.016 0.000 1.174 159 Y CA -1.882 56.281 58.100 0.103 0.000 1.373 159 Y CB 0.765 39.350 38.460 0.208 0.000 1.487 159 Y HN 0.197 nan 8.280 nan 0.000 0.553 160 P HA 0.229 nan 4.420 nan 0.000 0.278 160 P C -1.084 176.052 177.300 -0.274 0.000 1.502 160 P CA 0.073 63.032 63.100 -0.236 0.000 1.114 160 P CB 0.415 32.029 31.700 -0.144 0.000 1.541 161 K N 0.204 120.371 120.400 -0.388 0.000 2.731 161 K HA 0.149 4.469 4.320 -0.000 0.000 0.257 161 K C -0.668 175.850 176.600 -0.137 0.000 1.032 161 K CA -0.779 55.363 56.287 -0.243 0.000 0.983 161 K CB 0.908 33.246 32.500 -0.270 0.000 1.248 161 K HN -0.203 nan 8.250 nan 0.000 0.484 162 Y N 0.000 120.223 120.300 -0.129 0.000 2.660 162 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 162 Y CA 0.000 58.091 58.100 -0.014 0.000 1.940 162 Y CB 0.000 38.471 38.460 0.019 0.000 1.050 162 Y HN 0.000 nan 8.280 nan 0.000 0.758