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 3hal_1_B DATA FIRST_RESID 7 DATA SEQUENCE NYKLPKLLYC SNGGHFLRIL PDGTVDGTRD RSDQHIQLQL SAESVGEVYI DATA SEQUENCE KSTETGQYLA MDTDGLLYGS QTPSEECLFL ERLEENHYNT YTSKKHAEKN DATA SEQUENCE WFVGLKKNGS CKRGPRTHYG QKAILFLPLP V 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 7 N HA 0.000 nan 4.740 nan 0.000 0.220 7 N C 0.000 175.300 175.510 -0.350 0.000 1.280 7 N CA 0.000 52.844 53.050 -0.343 0.000 0.885 7 N CB 0.000 38.394 38.487 -0.155 0.000 1.341 8 Y N -0.505 119.827 120.300 0.053 0.000 2.612 8 Y HA 0.505 5.057 4.550 0.002 0.000 0.250 8 Y C 1.329 177.255 175.900 0.043 0.000 1.175 8 Y CA -0.640 57.494 58.100 0.056 0.000 1.205 8 Y CB 0.250 38.752 38.460 0.071 0.000 1.201 8 Y HN 0.389 nan 8.280 nan 0.000 0.532 9 K N 0.439 120.917 120.400 0.130 0.000 2.002 9 K HA -0.043 4.278 4.320 0.002 0.000 0.209 9 K C 0.287 176.931 176.600 0.072 0.000 1.048 9 K CA 1.104 57.444 56.287 0.088 0.000 0.930 9 K CB -0.073 32.456 32.500 0.048 0.000 0.714 9 K HN 0.174 nan 8.250 nan 0.000 0.438 10 L N 1.611 122.869 121.223 0.057 0.000 2.360 10 L HA 0.291 4.632 4.340 0.002 0.000 0.271 10 L C -2.275 174.625 176.870 0.050 0.000 1.057 10 L CA -2.597 52.266 54.840 0.038 0.000 0.803 10 L CB 0.737 42.807 42.059 0.019 0.000 1.207 10 L HN -0.073 nan 8.230 nan 0.000 0.445 11 P HA 0.198 nan 4.420 nan 0.000 0.272 11 P C -1.144 176.171 177.300 0.024 0.000 1.240 11 P CA -0.338 62.777 63.100 0.024 0.000 0.791 11 P CB 0.622 32.320 31.700 -0.002 0.000 0.978 12 K N 0.749 121.166 120.400 0.029 0.000 2.482 12 K HA 0.521 4.842 4.320 0.002 0.000 0.257 12 K C -0.605 176.015 176.600 0.034 0.000 0.969 12 K CA -0.763 55.547 56.287 0.039 0.000 0.842 12 K CB 1.659 34.203 32.500 0.073 0.000 1.359 12 K HN 0.367 nan 8.250 nan 0.000 0.441 13 L N 2.146 123.403 121.223 0.056 0.000 2.307 13 L HA 0.483 4.824 4.340 0.002 0.000 0.282 13 L C 0.023 177.032 176.870 0.232 0.000 1.051 13 L CA -0.863 54.048 54.840 0.119 0.000 0.804 13 L CB 0.522 42.626 42.059 0.075 0.000 1.197 13 L HN 0.256 nan 8.230 nan 0.000 0.431 14 L N 3.720 125.103 121.223 0.268 0.000 2.264 14 L HA 0.323 4.664 4.340 0.002 0.000 0.287 14 L C -0.780 176.412 176.870 0.537 0.000 1.039 14 L CA -0.453 54.585 54.840 0.330 0.000 0.829 14 L CB 0.604 42.714 42.059 0.085 0.000 1.211 14 L HN 0.482 nan 8.230 nan 0.000 0.427 15 Y N 3.869 124.388 120.300 0.364 0.000 2.327 15 Y HA 0.296 4.846 4.550 0.001 0.000 0.336 15 Y C -0.145 175.832 175.900 0.127 0.000 1.035 15 Y CA -0.471 57.737 58.100 0.181 0.000 1.165 15 Y CB 1.291 39.802 38.460 0.085 0.000 1.181 15 Y HN 0.583 nan 8.280 nan 0.000 0.494 16 C N 6.642 125.579 119.300 -0.605 0.000 2.273 16 C HA 0.330 4.791 4.460 0.002 0.000 0.328 16 C C 1.407 175.932 174.990 -0.774 0.000 1.275 16 C CA 0.188 58.797 59.018 -0.682 0.000 1.704 16 C CB -0.801 26.581 27.740 -0.596 0.000 2.326 16 C HN 1.048 nan 8.230 nan 0.000 0.517 17 S N 4.224 119.671 115.700 -0.421 0.000 2.481 17 S HA -0.140 4.331 4.470 0.002 0.000 0.231 17 S C 1.576 176.020 174.600 -0.260 0.000 0.996 17 S CA 1.304 59.349 58.200 -0.259 0.000 0.942 17 S CB -0.423 62.679 63.200 -0.163 0.000 0.768 17 S HN 0.873 nan 8.310 nan 0.000 0.520 18 N N 2.775 121.303 118.700 -0.287 0.000 2.025 18 N HA -0.035 4.706 4.740 0.002 0.000 0.194 18 N C 1.575 177.007 175.510 -0.130 0.000 1.044 18 N CA 2.077 55.011 53.050 -0.195 0.000 0.851 18 N CB -0.946 37.429 38.487 -0.186 0.000 1.036 18 N HN 0.532 nan 8.380 nan 0.000 0.422 19 G N -2.841 105.902 108.800 -0.095 0.000 3.192 19 G HA2 0.352 4.313 3.960 0.002 0.000 0.239 19 G HA3 0.352 4.313 3.960 0.002 0.000 0.239 19 G C 0.464 175.192 174.900 -0.287 0.000 1.084 19 G CA 0.271 45.343 45.100 -0.048 0.000 0.784 19 G HN 0.638 nan 8.290 nan 0.000 0.540 20 G N 0.246 108.806 108.800 -0.400 0.000 2.248 20 G HA2 -0.216 3.745 3.960 0.002 0.000 0.263 20 G HA3 -0.216 3.745 3.960 0.002 0.000 0.263 20 G C -0.249 174.212 174.900 -0.731 0.000 1.082 20 G CA 0.059 44.822 45.100 -0.561 0.000 0.863 20 G HN 0.715 nan 8.290 nan 0.000 0.495 21 H N -1.410 117.303 119.070 -0.595 0.000 2.529 21 H HA 0.683 5.240 4.556 0.001 0.000 0.348 21 H C -0.043 175.006 175.328 -0.465 0.000 1.152 21 H CA -0.626 55.181 56.048 -0.402 0.000 1.202 21 H CB 0.898 30.560 29.762 -0.167 0.000 1.562 21 H HN 0.154 nan 8.280 nan 0.000 0.515 22 F N 1.599 121.674 119.950 0.209 0.000 2.404 22 F HA 0.165 4.693 4.527 0.002 0.000 0.345 22 F C 0.086 175.990 175.800 0.173 0.000 1.110 22 F CA -0.917 57.205 58.000 0.204 0.000 1.130 22 F CB 0.533 39.639 39.000 0.177 0.000 1.129 22 F HN 0.273 nan 8.300 nan 0.000 0.500 23 L N 4.516 125.932 121.223 0.322 0.000 2.499 23 L HA 0.236 4.577 4.340 0.002 0.000 0.273 23 L C -0.030 176.914 176.870 0.124 0.000 1.195 23 L CA 0.379 55.315 54.840 0.161 0.000 0.882 23 L CB 0.096 42.149 42.059 -0.010 0.000 1.133 23 L HN 0.725 nan 8.230 nan 0.000 0.483 24 R N 5.447 125.999 120.500 0.087 0.000 2.575 24 R HA 0.574 4.915 4.340 0.002 0.000 0.293 24 R C -1.488 174.834 176.300 0.037 0.000 0.983 24 R CA -0.602 55.552 56.100 0.089 0.000 0.887 24 R CB 1.009 31.382 30.300 0.123 0.000 1.184 24 R HN 0.735 nan 8.270 nan 0.000 0.445 25 I N 6.609 127.196 120.570 0.030 0.000 2.337 25 I HA 0.225 4.396 4.170 0.002 0.000 0.285 25 I C -0.034 176.040 176.117 -0.072 0.000 1.041 25 I CA -0.637 60.655 61.300 -0.013 0.000 1.199 25 I CB 1.184 39.170 38.000 -0.024 0.000 1.370 25 I HN 0.460 nan 8.210 nan 0.000 0.470 26 L N 7.719 128.871 121.223 -0.118 0.000 2.464 26 L HA 0.200 4.541 4.340 0.002 0.000 0.264 26 L C -1.204 175.505 176.870 -0.269 0.000 1.199 26 L CA -1.295 53.376 54.840 -0.281 0.000 0.818 26 L CB 0.478 42.445 42.059 -0.153 0.000 1.102 26 L HN 0.313 nan 8.230 nan 0.000 0.473 27 P HA -0.158 nan 4.420 nan 0.000 0.219 27 P C 0.530 177.781 177.300 -0.082 0.000 1.146 27 P CA 0.988 63.974 63.100 -0.191 0.000 0.808 27 P CB -0.004 31.600 31.700 -0.160 0.000 0.779 28 D N -1.704 118.653 120.400 -0.071 0.000 2.349 28 D HA 0.064 4.705 4.640 0.002 0.000 0.224 28 D C 1.409 177.711 176.300 0.003 0.000 1.029 28 D CA 0.631 54.617 54.000 -0.024 0.000 0.879 28 D CB -0.918 39.870 40.800 -0.020 0.000 0.906 28 D HN 0.233 nan 8.370 nan 0.000 0.528 29 G N -0.678 108.125 108.800 0.005 0.000 2.175 29 G HA2 -0.252 3.709 3.960 0.002 0.000 0.244 29 G HA3 -0.252 3.709 3.960 0.002 0.000 0.244 29 G C 0.409 175.355 174.900 0.078 0.000 0.982 29 G CA 0.229 45.366 45.100 0.062 0.000 0.641 29 G HN 0.460 nan 8.290 nan 0.000 0.527 30 T N 0.901 115.474 114.554 0.033 0.000 2.919 30 T HA 0.479 4.830 4.350 0.002 0.000 0.302 30 T C 0.315 175.030 174.700 0.025 0.000 1.031 30 T CA 0.198 62.319 62.100 0.035 0.000 1.127 30 T CB 2.206 71.079 68.868 0.009 0.000 0.952 30 T HN 0.461 nan 8.240 nan 0.000 0.540 31 V N 4.891 124.827 119.914 0.038 0.000 2.495 31 V HA 0.562 4.683 4.120 0.002 0.000 0.298 31 V C -0.295 175.806 176.094 0.010 0.000 1.031 31 V CA -0.674 61.637 62.300 0.018 0.000 0.871 31 V CB 1.709 33.541 31.823 0.016 0.000 0.988 31 V HN 1.094 nan 8.190 nan 0.000 0.432 32 D N 3.150 123.553 120.400 0.006 0.000 3.057 32 D HA 0.632 5.273 4.640 0.002 0.000 0.328 32 D C -0.162 176.139 176.300 0.002 0.000 1.317 32 D CA -0.294 53.699 54.000 -0.012 0.000 0.973 32 D CB 1.497 42.285 40.800 -0.020 0.000 1.424 32 D HN 0.678 nan 8.370 nan 0.000 0.569 33 G N -1.816 106.953 108.800 -0.051 0.000 2.498 33 G HA2 0.556 4.517 3.960 0.002 0.000 0.312 33 G HA3 0.556 4.517 3.960 0.002 0.000 0.312 33 G C -1.297 173.692 174.900 0.149 0.000 1.230 33 G CA -0.566 44.548 45.100 0.023 0.000 0.968 33 G HN 0.531 nan 8.290 nan 0.000 0.481 34 T N -0.871 113.881 114.554 0.330 0.000 2.912 34 T HA 0.391 4.742 4.350 0.002 0.000 0.299 34 T C 0.771 175.682 174.700 0.352 0.000 1.052 34 T CA -0.671 61.648 62.100 0.365 0.000 0.996 34 T CB 1.517 70.542 68.868 0.262 0.000 1.070 34 T HN 0.407 nan 8.240 nan 0.000 0.465 35 R N 1.477 122.096 120.500 0.199 0.000 2.313 35 R HA 0.097 4.438 4.340 0.002 0.000 0.199 35 R C -0.154 176.310 176.300 0.275 0.000 0.958 35 R CA 0.025 56.166 56.100 0.068 0.000 1.047 35 R CB 0.105 30.357 30.300 -0.080 0.000 0.955 35 R HN 0.490 nan 8.270 nan 0.000 0.481 36 D N 1.155 121.729 120.400 0.290 0.000 2.393 36 D HA 0.017 4.658 4.640 0.002 0.000 0.232 36 D C 0.804 177.213 176.300 0.182 0.000 1.192 36 D CA -0.094 54.033 54.000 0.212 0.000 0.882 36 D CB 0.662 41.540 40.800 0.130 0.000 1.038 36 D HN -0.107 nan 8.370 nan 0.000 0.499 37 R N 2.116 122.694 120.500 0.130 0.000 2.293 37 R HA -0.097 4.244 4.340 0.002 0.000 0.219 37 R C 1.300 177.468 176.300 -0.221 0.000 1.091 37 R CA 1.129 57.073 56.100 -0.260 0.000 1.004 37 R CB 0.156 30.361 30.300 -0.159 0.000 0.865 37 R HN 0.432 nan 8.270 nan 0.000 0.469 38 S N -0.816 114.833 115.700 -0.084 0.000 2.556 38 S HA -0.003 4.468 4.470 0.002 0.000 0.216 38 S C 0.346 174.905 174.600 -0.069 0.000 0.970 38 S CA -0.533 57.621 58.200 -0.077 0.000 0.912 38 S CB 0.122 63.298 63.200 -0.040 0.000 0.790 38 S HN 0.176 nan 8.310 nan 0.000 0.504 39 D N 2.457 122.828 120.400 -0.048 0.000 2.455 39 D HA -0.037 4.604 4.640 0.002 0.000 0.241 39 D C 1.233 177.477 176.300 -0.094 0.000 1.138 39 D CA 0.212 54.197 54.000 -0.025 0.000 0.877 39 D CB 0.983 41.816 40.800 0.056 0.000 1.187 39 D HN 0.656 nan 8.370 nan 0.000 0.451 40 Q N 2.237 121.929 119.800 -0.181 0.000 2.435 40 Q HA -0.099 4.242 4.340 0.002 0.000 0.207 40 Q C 0.445 176.221 176.000 -0.373 0.000 0.956 40 Q CA 1.130 56.744 55.803 -0.314 0.000 0.917 40 Q CB -0.117 28.368 28.738 -0.421 0.000 0.997 40 Q HN 0.574 nan 8.270 nan 0.000 0.497 41 H N 0.590 119.653 119.070 -0.012 0.000 2.487 41 H HA 0.264 4.820 4.556 0.000 0.000 0.290 41 H C 1.022 176.347 175.328 -0.006 0.000 1.081 41 H CA -0.138 55.904 56.048 -0.010 0.000 1.116 41 H CB 0.399 30.163 29.762 0.002 0.000 1.560 41 H HN 0.450 nan 8.280 nan 0.000 0.548 42 I N -2.728 117.871 120.570 0.048 0.000 4.082 42 I HA 0.187 4.358 4.170 0.002 0.000 0.337 42 I C -0.177 175.936 176.117 -0.007 0.000 1.352 42 I CA -0.293 61.033 61.300 0.044 0.000 1.097 42 I CB 0.380 38.411 38.000 0.052 0.000 1.048 42 I HN -0.047 nan 8.210 nan 0.000 0.393 43 Q N 3.464 123.243 119.800 -0.035 0.000 2.344 43 Q HA 0.507 4.848 4.340 0.002 0.000 0.253 43 Q C -0.964 175.016 176.000 -0.033 0.000 1.050 43 Q CA 0.055 55.832 55.803 -0.043 0.000 0.912 43 Q CB 1.771 30.473 28.738 -0.060 0.000 1.258 43 Q HN 0.476 nan 8.270 nan 0.000 0.443 44 L N 2.478 123.685 121.223 -0.027 0.000 2.322 44 L HA 0.349 4.690 4.340 0.002 0.000 0.281 44 L C -0.230 176.628 176.870 -0.020 0.000 1.014 44 L CA -0.958 53.858 54.840 -0.040 0.000 0.815 44 L CB 1.671 43.693 42.059 -0.061 0.000 1.247 44 L HN 0.465 nan 8.230 nan 0.000 0.421 45 Q N 2.990 122.773 119.800 -0.029 0.000 2.322 45 Q HA 0.459 4.800 4.340 0.002 0.000 0.256 45 Q C -1.286 174.729 176.000 0.024 0.000 0.960 45 Q CA -0.255 55.552 55.803 0.006 0.000 0.934 45 Q CB 1.137 29.868 28.738 -0.012 0.000 1.200 45 Q HN 0.433 nan 8.270 nan 0.000 0.435 46 L N 2.932 124.198 121.223 0.072 0.000 2.334 46 L HA 0.607 4.948 4.340 0.002 0.000 0.277 46 L C -0.207 176.639 176.870 -0.039 0.000 1.075 46 L CA 0.216 55.085 54.840 0.048 0.000 0.804 46 L CB 1.649 43.807 42.059 0.165 0.000 1.174 46 L HN 0.833 nan 8.230 nan 0.000 0.438 47 S N 1.479 117.095 115.700 -0.140 0.000 2.549 47 S HA 0.918 5.389 4.470 0.002 0.000 0.280 47 S C -0.771 173.640 174.600 -0.315 0.000 1.109 47 S CA -0.778 57.310 58.200 -0.188 0.000 0.905 47 S CB 1.780 65.010 63.200 0.051 0.000 1.081 47 S HN 0.765 nan 8.310 nan 0.000 0.477 48 A N 1.411 124.007 122.820 -0.373 0.000 2.301 48 A HA 0.720 5.041 4.320 0.002 0.000 0.312 48 A C 0.515 178.077 177.584 -0.036 0.000 1.182 48 A CA -0.426 51.453 52.037 -0.263 0.000 0.826 48 A CB 0.864 19.776 19.000 -0.148 0.000 1.134 48 A HN 0.988 nan 8.150 nan 0.000 0.501 49 E N 1.791 121.969 120.200 -0.038 0.000 3.388 49 E HA 0.282 4.633 4.350 0.002 0.000 0.390 49 E C 0.621 177.223 176.600 0.004 0.000 0.432 49 E CA 0.636 57.045 56.400 0.015 0.000 2.109 49 E CB -0.058 29.609 29.700 -0.054 0.000 2.195 49 E HN 0.583 nan 8.360 nan 0.000 0.488 50 S N 0.032 115.722 115.700 -0.017 0.000 2.617 50 S HA 0.220 4.691 4.470 0.002 0.000 0.259 50 S C -0.344 174.263 174.600 0.012 0.000 1.301 50 S CA -0.490 57.709 58.200 -0.002 0.000 0.984 50 S CB 0.856 64.047 63.200 -0.015 0.000 0.954 50 S HN 0.330 nan 8.310 nan 0.000 0.572 51 V N 1.762 121.692 119.914 0.027 0.000 2.584 51 V HA 0.294 4.415 4.120 0.002 0.000 0.303 51 V C 1.564 177.684 176.094 0.044 0.000 1.035 51 V CA 1.132 63.461 62.300 0.047 0.000 1.172 51 V CB -0.844 31.003 31.823 0.039 0.000 0.896 51 V HN 1.282 nan 8.190 nan 0.000 0.486 52 G N 3.459 112.305 108.800 0.078 0.000 2.184 52 G HA2 -0.230 3.731 3.960 0.002 0.000 0.264 52 G HA3 -0.230 3.731 3.960 0.002 0.000 0.264 52 G C -0.021 174.916 174.900 0.062 0.000 0.975 52 G CA 0.362 45.511 45.100 0.081 0.000 0.642 52 G HN 0.744 nan 8.290 nan 0.000 0.536 53 E N -0.406 119.805 120.200 0.019 0.000 2.191 53 E HA 0.633 4.984 4.350 0.002 0.000 0.274 53 E C 0.059 176.610 176.600 -0.083 0.000 0.948 53 E CA -0.517 55.860 56.400 -0.039 0.000 0.802 53 E CB 2.712 32.346 29.700 -0.110 0.000 1.137 53 E HN 0.786 nan 8.360 nan 0.000 0.397 54 V N -0.577 119.285 119.914 -0.087 0.000 3.007 54 V HA 0.517 4.638 4.120 0.002 0.000 0.311 54 V C -1.342 174.639 176.094 -0.188 0.000 1.120 54 V CA -1.023 61.202 62.300 -0.125 0.000 0.980 54 V CB 0.869 32.693 31.823 0.003 0.000 1.033 54 V HN 0.554 nan 8.190 nan 0.000 0.429 55 Y N 2.341 122.669 120.300 0.048 0.000 2.376 55 Y HA 0.763 5.317 4.550 0.006 0.000 0.325 55 Y C 0.287 176.254 175.900 0.112 0.000 1.199 55 Y CA -0.901 57.288 58.100 0.147 0.000 1.206 55 Y CB 1.708 40.276 38.460 0.179 0.000 1.229 55 Y HN 0.561 nan 8.280 nan 0.000 0.480 56 I N 3.111 123.856 120.570 0.293 0.000 2.439 56 I HA 0.312 4.483 4.170 0.002 0.000 0.283 56 I C -0.686 175.450 176.117 0.031 0.000 1.023 56 I CA -0.687 60.645 61.300 0.052 0.000 1.100 56 I CB 1.393 39.295 38.000 -0.164 0.000 1.238 56 I HN 0.444 nan 8.210 nan 0.000 0.445 57 K N 4.467 124.823 120.400 -0.072 0.000 2.292 57 K HA 0.426 4.747 4.320 0.002 0.000 0.257 57 K C -0.292 176.190 176.600 -0.196 0.000 0.940 57 K CA -0.436 55.678 56.287 -0.288 0.000 0.811 57 K CB 1.940 34.136 32.500 -0.507 0.000 1.120 57 K HN 0.532 nan 8.250 nan 0.000 0.428 58 S N 2.214 117.802 115.700 -0.186 0.000 2.510 58 S HA -0.012 4.459 4.470 0.002 0.000 0.279 58 S C 1.295 175.836 174.600 -0.099 0.000 1.284 58 S CA 0.050 58.192 58.200 -0.097 0.000 1.059 58 S CB 0.679 63.854 63.200 -0.041 0.000 0.901 58 S HN 0.747 nan 8.310 nan 0.000 0.491 59 T N 2.158 116.672 114.554 -0.067 0.000 2.867 59 T HA -0.075 4.276 4.350 0.002 0.000 0.268 59 T C 1.446 176.119 174.700 -0.045 0.000 1.057 59 T CA 1.255 63.318 62.100 -0.062 0.000 1.136 59 T CB -0.366 68.472 68.868 -0.050 0.000 0.874 59 T HN 0.660 nan 8.240 nan 0.000 0.466 60 E N 1.882 122.068 120.200 -0.023 0.000 2.112 60 E HA -0.052 4.299 4.350 0.002 0.000 0.190 60 E C 2.136 178.759 176.600 0.038 0.000 0.979 60 E CA 1.624 58.022 56.400 -0.004 0.000 0.814 60 E CB -0.290 29.388 29.700 -0.036 0.000 0.762 60 E HN 0.770 nan 8.360 nan 0.000 0.460 61 T N -4.766 109.816 114.554 0.047 0.000 3.003 61 T HA 0.340 4.691 4.350 0.002 0.000 0.261 61 T C 1.456 176.140 174.700 -0.027 0.000 1.003 61 T CA 0.378 62.495 62.100 0.028 0.000 0.917 61 T CB 0.521 69.413 68.868 0.039 0.000 1.084 61 T HN 0.265 nan 8.240 nan 0.000 0.522 62 G N 1.675 110.427 108.800 -0.081 0.000 2.168 62 G HA2 -0.272 3.689 3.960 0.002 0.000 0.263 62 G HA3 -0.272 3.689 3.960 0.002 0.000 0.263 62 G C -0.124 174.635 174.900 -0.236 0.000 0.977 62 G CA 0.269 45.273 45.100 -0.160 0.000 0.659 62 G HN 0.706 nan 8.290 nan 0.000 0.533 63 Q N -0.801 118.904 119.800 -0.158 0.000 2.340 63 Q HA 0.527 4.868 4.340 0.002 0.000 0.249 63 Q C -0.474 175.386 176.000 -0.232 0.000 0.957 63 Q CA -0.238 55.504 55.803 -0.102 0.000 0.882 63 Q CB 0.714 29.442 28.738 -0.016 0.000 1.235 63 Q HN 0.434 nan 8.270 nan 0.000 0.439 64 Y N 0.824 121.122 120.300 -0.004 0.000 2.323 64 Y HA 0.211 4.760 4.550 -0.001 0.000 0.331 64 Y C 0.054 175.943 175.900 -0.017 0.000 1.092 64 Y CA -0.899 57.207 58.100 0.010 0.000 1.150 64 Y CB 0.763 39.244 38.460 0.036 0.000 1.200 64 Y HN 0.509 nan 8.280 nan 0.000 0.472 65 L N 3.400 124.699 121.223 0.127 0.000 2.525 65 L HA 0.391 4.732 4.340 0.002 0.000 0.278 65 L C -0.106 176.873 176.870 0.182 0.000 1.218 65 L CA 0.531 55.402 54.840 0.052 0.000 0.878 65 L CB -0.362 41.640 42.059 -0.095 0.000 1.127 65 L HN 0.752 nan 8.230 nan 0.000 0.492 66 A N 6.296 129.071 122.820 -0.075 0.000 2.566 66 A HA 0.772 5.093 4.320 0.002 0.000 0.292 66 A C -1.144 176.391 177.584 -0.081 0.000 1.112 66 A CA -0.698 51.205 52.037 -0.223 0.000 0.707 66 A CB 1.445 19.857 19.000 -0.981 0.000 1.302 66 A HN 0.768 nan 8.150 nan 0.000 0.409 67 M N 2.149 121.839 119.600 0.150 0.000 2.259 67 M HA 0.429 4.910 4.480 0.002 0.000 0.304 67 M C -1.138 175.465 176.300 0.505 0.000 1.019 67 M CA -0.613 54.906 55.300 0.364 0.000 0.922 67 M CB 1.431 34.296 32.600 0.441 0.000 1.600 67 M HN 0.969 nan 8.290 nan 0.000 0.433 68 D N 2.382 123.097 120.400 0.525 0.000 2.447 68 D HA 0.163 4.804 4.640 0.002 0.000 0.265 68 D C 0.903 177.394 176.300 0.318 0.000 1.250 68 D CA 0.149 54.384 54.000 0.390 0.000 1.046 68 D CB 0.264 41.159 40.800 0.157 0.000 1.095 68 D HN 0.701 nan 8.370 nan 0.000 0.555 69 T N -3.967 110.733 114.554 0.243 0.000 3.113 69 T HA -0.033 4.318 4.350 0.002 0.000 0.263 69 T C 0.516 175.340 174.700 0.207 0.000 1.143 69 T CA 0.502 62.745 62.100 0.239 0.000 1.090 69 T CB -0.222 68.763 68.868 0.195 0.000 0.922 69 T HN 0.342 nan 8.240 nan 0.000 0.521 70 D N 0.956 121.406 120.400 0.084 0.000 2.363 70 D HA 0.264 4.905 4.640 0.002 0.000 0.214 70 D C 1.573 177.663 176.300 -0.351 0.000 1.093 70 D CA 0.569 54.534 54.000 -0.058 0.000 0.837 70 D CB 0.319 41.093 40.800 -0.043 0.000 0.948 70 D HN 0.588 nan 8.370 nan 0.000 0.507 71 G N 1.471 110.063 108.800 -0.347 0.000 2.157 71 G HA2 -0.274 3.687 3.960 0.002 0.000 0.248 71 G HA3 -0.274 3.687 3.960 0.002 0.000 0.248 71 G C 0.109 174.908 174.900 -0.168 0.000 0.979 71 G CA 0.044 44.813 45.100 -0.552 0.000 0.650 71 G HN 0.316 nan 8.290 nan 0.000 0.529 72 L N 1.505 122.712 121.223 -0.027 0.000 2.305 72 L HA 0.698 5.039 4.340 0.002 0.000 0.281 72 L C 0.710 177.695 176.870 0.190 0.000 1.085 72 L CA -0.699 54.173 54.840 0.054 0.000 0.813 72 L CB 0.713 42.801 42.059 0.049 0.000 1.157 72 L HN 0.169 nan 8.230 nan 0.000 0.436 73 L N 6.266 127.582 121.223 0.154 0.000 2.439 73 L HA 0.317 4.658 4.340 0.002 0.000 0.269 73 L C -0.622 176.391 176.870 0.238 0.000 1.179 73 L CA -0.203 54.739 54.840 0.169 0.000 0.828 73 L CB 0.333 42.435 42.059 0.072 0.000 1.106 73 L HN 0.727 nan 8.230 nan 0.000 0.467 74 Y N -0.039 120.317 120.300 0.092 0.000 2.670 74 Y HA 0.761 5.312 4.550 0.001 0.000 0.334 74 Y C -0.242 175.708 175.900 0.084 0.000 1.185 74 Y CA -1.476 56.665 58.100 0.069 0.000 1.053 74 Y CB 1.142 39.641 38.460 0.066 0.000 1.298 74 Y HN 0.466 nan 8.280 nan 0.000 0.459 75 G N 0.739 109.633 108.800 0.157 0.000 2.332 75 G HA2 0.457 4.418 3.960 0.002 0.000 0.310 75 G HA3 0.457 4.418 3.960 0.002 0.000 0.310 75 G C -1.234 173.779 174.900 0.189 0.000 1.123 75 G CA -0.582 44.559 45.100 0.068 0.000 0.873 75 G HN 0.708 nan 8.290 nan 0.000 0.460 76 S N 1.059 116.827 115.700 0.113 0.000 2.472 76 S HA 0.254 4.725 4.470 0.002 0.000 0.303 76 S C 1.113 175.843 174.600 0.217 0.000 1.099 76 S CA -0.720 57.613 58.200 0.222 0.000 1.077 76 S CB 1.475 64.772 63.200 0.162 0.000 1.031 76 S HN 0.573 nan 8.310 nan 0.000 0.487 77 Q N 1.862 121.772 119.800 0.182 0.000 2.167 77 Q HA -0.008 4.333 4.340 0.002 0.000 0.202 77 Q C 0.959 177.082 176.000 0.205 0.000 0.970 77 Q CA 1.062 56.959 55.803 0.158 0.000 0.855 77 Q CB -0.438 28.362 28.738 0.103 0.000 0.911 77 Q HN 0.856 nan 8.270 nan 0.000 0.438 78 T N -1.239 113.403 114.554 0.146 0.000 2.912 78 T HA 0.444 4.795 4.350 0.002 0.000 0.288 78 T C -2.779 171.808 174.700 -0.189 0.000 1.030 78 T CA -2.417 59.694 62.100 0.018 0.000 1.020 78 T CB 2.304 71.163 68.868 -0.015 0.000 1.056 78 T HN -0.193 nan 8.240 nan 0.000 0.480 79 P HA 0.222 nan 4.420 nan 0.000 0.231 79 P C 0.298 177.397 177.300 -0.334 0.000 1.811 79 P CA -0.394 62.150 63.100 -0.927 0.000 1.051 79 P CB -0.558 30.209 31.700 -1.555 0.000 1.951 80 S N 0.659 116.280 115.700 -0.132 0.000 2.652 80 S HA 0.097 4.568 4.470 0.002 0.000 0.267 80 S C 1.492 176.091 174.600 -0.002 0.000 1.201 80 S CA -0.446 57.730 58.200 -0.039 0.000 0.996 80 S CB 0.647 63.854 63.200 0.011 0.000 1.054 80 S HN 0.412 nan 8.310 nan 0.000 0.561 81 E N -0.033 120.155 120.200 -0.020 0.000 2.268 81 E HA -0.170 4.181 4.350 0.002 0.000 0.195 81 E C 1.095 177.627 176.600 -0.114 0.000 0.995 81 E CA 1.182 57.546 56.400 -0.061 0.000 0.836 81 E CB -0.363 29.293 29.700 -0.072 0.000 0.763 81 E HN 0.703 nan 8.360 nan 0.000 0.491 82 E N -0.110 120.054 120.200 -0.059 0.000 2.478 82 E HA -0.032 4.319 4.350 0.002 0.000 0.198 82 E C 1.015 177.500 176.600 -0.192 0.000 1.046 82 E CA 0.693 57.052 56.400 -0.067 0.000 0.870 82 E CB 0.039 29.811 29.700 0.120 0.000 0.818 82 E HN 0.356 nan 8.360 nan 0.000 0.527 83 C N 0.159 119.372 119.300 -0.144 0.000 2.791 83 C HA 0.294 4.755 4.460 0.002 0.000 0.270 83 C C 0.731 175.567 174.990 -0.256 0.000 1.257 83 C CA -0.672 58.302 59.018 -0.073 0.000 1.699 83 C CB -0.743 27.095 27.740 0.163 0.000 1.904 83 C HN 0.266 nan 8.230 nan 0.000 0.603 84 L N 1.372 122.303 121.223 -0.487 0.000 2.305 84 L HA 0.449 4.790 4.340 0.002 0.000 0.281 84 L C -0.751 175.717 176.870 -0.669 0.000 1.085 84 L CA 0.161 54.653 54.840 -0.580 0.000 0.813 84 L CB 0.668 42.446 42.059 -0.469 0.000 1.157 84 L HN 0.159 nan 8.230 nan 0.000 0.436 85 F N 3.227 123.096 119.950 -0.134 0.000 2.563 85 F HA 0.466 4.993 4.527 0.000 0.000 0.316 85 F C -0.229 175.591 175.800 0.034 0.000 1.076 85 F CA -0.695 57.311 58.000 0.010 0.000 0.921 85 F CB 1.649 40.717 39.000 0.115 0.000 1.209 85 F HN 0.129 nan 8.300 nan 0.000 0.462 86 L N 2.324 123.683 121.223 0.226 0.000 2.261 86 L HA 0.351 4.692 4.340 0.002 0.000 0.289 86 L C -0.020 176.939 176.870 0.149 0.000 1.059 86 L CA -0.315 54.601 54.840 0.128 0.000 0.816 86 L CB 0.921 43.011 42.059 0.051 0.000 1.191 86 L HN 0.637 nan 8.230 nan 0.000 0.431 87 E N 4.769 125.041 120.200 0.120 0.000 2.167 87 E HA 0.264 4.615 4.350 0.002 0.000 0.284 87 E C -0.837 175.744 176.600 -0.032 0.000 1.016 87 E CA -0.763 55.615 56.400 -0.037 0.000 0.817 87 E CB 0.706 30.491 29.700 0.141 0.000 1.080 87 E HN 0.394 nan 8.360 nan 0.000 0.397 88 R N 3.802 124.251 120.500 -0.084 0.000 2.534 88 R HA 0.320 4.661 4.340 0.002 0.000 0.301 88 R C -0.713 175.583 176.300 -0.006 0.000 0.961 88 R CA -1.156 54.946 56.100 0.003 0.000 0.871 88 R CB 1.137 31.478 30.300 0.069 0.000 1.170 88 R HN 0.519 nan 8.270 nan 0.000 0.446 89 L N 2.041 123.276 121.223 0.019 0.000 2.331 89 L HA 0.300 4.641 4.340 0.002 0.000 0.278 89 L C 0.237 177.134 176.870 0.044 0.000 1.106 89 L CA 0.328 55.184 54.840 0.026 0.000 0.824 89 L CB 0.638 42.707 42.059 0.015 0.000 1.142 89 L HN 0.532 nan 8.230 nan 0.000 0.443 90 E N 2.039 122.276 120.200 0.063 0.000 2.568 90 E HA 0.366 4.717 4.350 0.002 0.000 0.242 90 E C -0.921 175.706 176.600 0.045 0.000 0.945 90 E CA -0.508 55.937 56.400 0.075 0.000 0.918 90 E CB 0.640 30.390 29.700 0.084 0.000 1.386 90 E HN 0.646 nan 8.360 nan 0.000 0.426 91 E N 1.206 121.432 120.200 0.043 0.000 2.383 91 E HA 0.085 4.436 4.350 0.002 0.000 0.264 91 E C -0.541 176.117 176.600 0.095 0.000 1.050 91 E CA -0.133 56.282 56.400 0.026 0.000 0.896 91 E CB 0.172 29.879 29.700 0.012 0.000 0.982 91 E HN 0.546 nan 8.360 nan 0.000 0.424 92 N N 1.512 120.258 118.700 0.078 0.000 2.782 92 N HA -0.225 4.516 4.740 0.002 0.000 0.251 92 N C -0.391 175.326 175.510 0.345 0.000 1.101 92 N CA 1.175 54.368 53.050 0.239 0.000 0.764 92 N CB -1.852 36.829 38.487 0.323 0.000 1.122 92 N HN 0.805 nan 8.380 nan 0.000 0.561 93 H N -4.795 114.351 119.070 0.127 0.000 3.395 93 H HA -0.248 4.309 4.556 0.002 0.000 0.222 93 H C -0.211 175.139 175.328 0.037 0.000 1.099 93 H CA 1.365 57.447 56.048 0.057 0.000 1.182 93 H CB -1.773 27.988 29.762 -0.002 0.000 1.188 93 H HN 0.485 nan 8.280 nan 0.000 0.317 94 Y N 1.820 122.198 120.300 0.129 0.000 2.411 94 Y HA 0.152 4.703 4.550 0.002 0.000 0.333 94 Y C 1.301 177.253 175.900 0.086 0.000 1.186 94 Y CA 0.111 58.281 58.100 0.117 0.000 1.381 94 Y CB 0.569 39.063 38.460 0.057 0.000 1.273 94 Y HN 0.119 nan 8.280 nan 0.000 0.546 95 N N 0.523 119.373 118.700 0.249 0.000 2.404 95 N HA 0.387 5.128 4.740 0.002 0.000 0.297 95 N C -0.655 174.893 175.510 0.064 0.000 1.163 95 N CA -0.687 52.408 53.050 0.074 0.000 0.864 95 N CB 1.723 40.174 38.487 -0.060 0.000 1.247 95 N HN 0.592 nan 8.380 nan 0.000 0.510 96 T N -2.054 112.447 114.554 -0.088 0.000 2.940 96 T HA 0.649 5.000 4.350 0.002 0.000 0.288 96 T C -1.095 173.441 174.700 -0.274 0.000 1.033 96 T CA -0.511 61.617 62.100 0.047 0.000 1.033 96 T CB 0.780 69.781 68.868 0.221 0.000 1.079 96 T HN 0.324 nan 8.240 nan 0.000 0.496 97 Y N 0.126 120.661 120.300 0.391 0.000 2.349 97 Y HA 0.459 5.011 4.550 0.003 0.000 0.324 97 Y C 0.293 176.424 175.900 0.386 0.000 1.005 97 Y CA -0.819 57.442 58.100 0.268 0.000 1.240 97 Y CB 2.002 40.441 38.460 -0.034 0.000 1.117 97 Y HN 0.735 nan 8.280 nan 0.000 0.463 98 T N 1.902 116.695 114.554 0.398 0.000 2.795 98 T HA 0.173 4.524 4.350 0.002 0.000 0.282 98 T C 0.126 175.012 174.700 0.311 0.000 0.980 98 T CA -0.679 61.540 62.100 0.198 0.000 1.012 98 T CB 1.174 69.983 68.868 -0.098 0.000 0.936 98 T HN 0.586 nan 8.240 nan 0.000 0.457 99 S N 2.453 118.344 115.700 0.317 0.000 2.596 99 S HA -0.017 4.454 4.470 0.002 0.000 0.298 99 S C 1.532 176.071 174.600 -0.101 0.000 1.255 99 S CA -0.117 58.115 58.200 0.053 0.000 1.083 99 S CB 0.192 63.538 63.200 0.243 0.000 0.837 99 S HN 0.797 nan 8.310 nan 0.000 0.499 100 K N 4.528 124.780 120.400 -0.248 0.000 2.025 100 K HA -0.118 4.203 4.320 0.002 0.000 0.207 100 K C 2.140 178.596 176.600 -0.242 0.000 1.049 100 K CA 1.525 57.687 56.287 -0.209 0.000 0.933 100 K CB -0.240 32.123 32.500 -0.229 0.000 0.714 100 K HN 0.731 nan 8.250 nan 0.000 0.438 101 K N -0.297 119.909 120.400 -0.324 0.000 2.103 101 K HA -0.163 4.158 4.320 0.002 0.000 0.207 101 K C 0.711 176.950 176.600 -0.603 0.000 1.048 101 K CA 1.423 57.437 56.287 -0.455 0.000 0.930 101 K CB 0.017 32.189 32.500 -0.547 0.000 0.716 101 K HN 0.356 nan 8.250 nan 0.000 0.444 102 H N -1.016 117.931 119.070 -0.204 0.000 2.472 102 H HA 0.249 4.806 4.556 0.002 0.000 0.287 102 H C 0.910 176.032 175.328 -0.343 0.000 1.112 102 H CA 0.369 56.193 56.048 -0.373 0.000 1.021 102 H CB 0.841 30.288 29.762 -0.526 0.000 1.635 102 H HN 0.269 nan 8.280 nan 0.000 0.559 103 A N 1.398 124.112 122.820 -0.177 0.000 2.015 103 A HA -0.151 4.170 4.320 0.002 0.000 0.219 103 A C 2.303 179.786 177.584 -0.169 0.000 1.163 103 A CA 1.232 53.175 52.037 -0.157 0.000 0.646 103 A CB 0.023 18.943 19.000 -0.133 0.000 0.806 103 A HN 0.408 nan 8.150 nan 0.000 0.448 104 E N 0.956 121.049 120.200 -0.179 0.000 2.268 104 E HA -0.176 4.175 4.350 0.002 0.000 0.195 104 E C 1.083 177.588 176.600 -0.159 0.000 0.995 104 E CA 1.350 57.660 56.400 -0.149 0.000 0.836 104 E CB -0.357 29.261 29.700 -0.136 0.000 0.763 104 E HN 0.627 nan 8.360 nan 0.000 0.491 105 K N 0.631 120.877 120.400 -0.257 0.000 2.404 105 K HA 0.102 4.423 4.320 0.002 0.000 0.194 105 K C -0.163 176.387 176.600 -0.082 0.000 1.023 105 K CA 0.019 56.155 56.287 -0.252 0.000 1.094 105 K CB 0.085 32.195 32.500 -0.650 0.000 0.841 105 K HN 0.009 nan 8.250 nan 0.000 0.523 106 N N 0.725 119.354 118.700 -0.118 0.000 2.725 106 N HA -0.171 4.570 4.740 0.002 0.000 0.251 106 N C -1.463 174.040 175.510 -0.011 0.000 1.031 106 N CA 0.821 53.779 53.050 -0.155 0.000 0.720 106 N CB -1.125 37.330 38.487 -0.054 0.000 0.930 106 N HN 0.241 nan 8.380 nan 0.000 0.543 107 W N 0.912 122.115 121.300 -0.163 0.000 2.481 107 W HA 0.404 5.064 4.660 0.001 0.000 0.320 107 W C 0.613 177.111 176.519 -0.036 0.000 1.209 107 W CA -0.492 56.838 57.345 -0.026 0.000 1.400 107 W CB -0.616 28.874 29.460 0.050 0.000 1.361 107 W HN 0.005 nan 8.180 nan 0.000 0.456 108 F N 1.614 121.772 119.950 0.347 0.000 2.377 108 F HA 0.326 4.853 4.527 0.001 0.000 0.328 108 F C 0.708 176.670 175.800 0.270 0.000 1.094 108 F CA -1.030 57.152 58.000 0.303 0.000 1.093 108 F CB 0.468 39.615 39.000 0.245 0.000 1.214 108 F HN -0.265 nan 8.300 nan 0.000 0.518 109 V N 2.106 122.298 119.914 0.463 0.000 2.540 109 V HA 0.393 4.514 4.120 0.002 0.000 0.297 109 V C 0.522 176.866 176.094 0.417 0.000 1.024 109 V CA 0.324 62.782 62.300 0.263 0.000 1.105 109 V CB -0.070 31.722 31.823 -0.052 0.000 0.938 109 V HN 0.886 nan 8.190 nan 0.000 0.482 110 G N 4.686 113.675 108.800 0.314 0.000 2.733 110 G HA2 0.673 4.634 3.960 0.002 0.000 0.297 110 G HA3 0.673 4.634 3.960 0.002 0.000 0.297 110 G C -1.597 173.419 174.900 0.193 0.000 1.422 110 G CA -0.752 44.520 45.100 0.287 0.000 0.942 110 G HN 0.573 nan 8.290 nan 0.000 0.510 111 L N 1.431 122.725 121.223 0.118 0.000 2.362 111 L HA 0.482 4.823 4.340 0.002 0.000 0.275 111 L C 0.406 177.233 176.870 -0.071 0.000 0.998 111 L CA -0.996 53.848 54.840 0.006 0.000 0.820 111 L CB 2.326 44.383 42.059 -0.003 0.000 1.270 111 L HN 0.415 nan 8.230 nan 0.000 0.415 112 K N 1.615 121.964 120.400 -0.086 0.000 2.149 112 K HA 0.153 4.474 4.320 0.002 0.000 0.245 112 K C 0.607 177.155 176.600 -0.087 0.000 1.024 112 K CA -0.418 55.821 56.287 -0.081 0.000 0.899 112 K CB 0.898 33.356 32.500 -0.069 0.000 1.038 112 K HN 0.445 nan 8.250 nan 0.000 0.496 113 K N 1.011 121.387 120.400 -0.041 0.000 2.280 113 K HA -0.138 4.183 4.320 0.002 0.000 0.202 113 K C 1.180 177.830 176.600 0.084 0.000 1.047 113 K CA 1.393 57.693 56.287 0.020 0.000 0.942 113 K CB -0.117 32.382 32.500 -0.002 0.000 0.739 113 K HN 0.504 nan 8.250 nan 0.000 0.457 114 N N -0.541 118.155 118.700 -0.007 0.000 2.322 114 N HA 0.020 4.761 4.740 0.002 0.000 0.194 114 N C 0.903 176.330 175.510 -0.138 0.000 1.126 114 N CA 0.795 53.844 53.050 -0.002 0.000 0.845 114 N CB 0.644 39.123 38.487 -0.013 0.000 0.976 114 N HN 0.182 nan 8.380 nan 0.000 0.475 115 G N -1.165 107.349 108.800 -0.477 0.000 2.199 115 G HA2 -0.284 3.677 3.960 0.002 0.000 0.254 115 G HA3 -0.284 3.677 3.960 0.002 0.000 0.254 115 G C -0.002 174.689 174.900 -0.348 0.000 0.982 115 G CA 0.321 44.902 45.100 -0.864 0.000 0.632 115 G HN 0.455 nan 8.290 nan 0.000 0.529 116 S N -0.244 115.341 115.700 -0.193 0.000 2.592 116 S HA 0.436 4.907 4.470 0.002 0.000 0.271 116 S C 0.973 175.525 174.600 -0.080 0.000 1.326 116 S CA 0.159 58.298 58.200 -0.102 0.000 1.024 116 S CB 1.409 64.570 63.200 -0.065 0.000 0.921 116 S HN 1.180 nan 8.310 nan 0.000 0.527 117 C N 3.416 122.691 119.300 -0.041 0.000 2.611 117 C HA 0.182 4.643 4.460 0.002 0.000 0.416 117 C C 0.575 175.554 174.990 -0.018 0.000 1.366 117 C CA -0.146 58.865 59.018 -0.012 0.000 1.761 117 C CB -1.015 26.729 27.740 0.006 0.000 2.619 117 C HN 0.843 nan 8.230 nan 0.000 0.606 118 K N 5.932 126.331 120.400 -0.001 0.000 2.268 118 K HA 0.306 4.627 4.320 0.002 0.000 0.276 118 K C 0.364 176.952 176.600 -0.019 0.000 1.080 118 K CA -0.245 56.036 56.287 -0.011 0.000 0.910 118 K CB 0.275 32.776 32.500 0.002 0.000 1.163 118 K HN 0.801 nan 8.250 nan 0.000 0.465 119 R N 2.060 122.517 120.500 -0.071 0.000 2.679 119 R HA -0.034 4.308 4.340 0.002 0.000 0.268 119 R C 1.460 177.612 176.300 -0.247 0.000 1.044 119 R CA 0.499 56.507 56.100 -0.153 0.000 1.105 119 R CB 0.459 30.639 30.300 -0.200 0.000 0.989 119 R HN 0.968 nan 8.270 nan 0.000 0.447 120 G N 3.854 112.409 108.800 -0.409 0.000 2.649 120 G HA2 -0.266 3.695 3.960 0.002 0.000 0.220 120 G HA3 -0.266 3.695 3.960 0.002 0.000 0.220 120 G C -0.990 173.438 174.900 -0.787 0.000 1.189 120 G CA 0.696 45.429 45.100 -0.611 0.000 0.777 120 G HN 0.512 nan 8.290 nan 0.000 0.602 121 P HA -0.061 nan 4.420 nan 0.000 0.221 121 P C 1.673 178.919 177.300 -0.090 0.000 1.145 121 P CA 0.925 63.781 63.100 -0.407 0.000 0.795 121 P CB 0.087 31.604 31.700 -0.305 0.000 0.775 122 R N -1.055 119.379 120.500 -0.111 0.000 2.334 122 R HA 0.143 4.484 4.340 0.002 0.000 0.216 122 R C 1.002 177.339 176.300 0.063 0.000 0.905 122 R CA 0.439 56.532 56.100 -0.011 0.000 1.064 122 R CB -1.086 29.190 30.300 -0.040 0.000 1.046 122 R HN 0.303 nan 8.270 nan 0.000 0.508 123 T N -1.264 113.359 114.554 0.116 0.000 2.874 123 T HA 0.337 4.688 4.350 0.002 0.000 0.281 123 T C -0.118 174.802 174.700 0.367 0.000 0.994 123 T CA -0.381 61.856 62.100 0.228 0.000 1.015 123 T CB 2.059 71.136 68.868 0.348 0.000 1.028 123 T HN 0.211 nan 8.240 nan 0.000 0.523 124 H N 0.196 119.386 119.070 0.201 0.000 3.112 124 H HA 0.157 4.714 4.556 0.002 0.000 0.347 124 H C -1.789 173.578 175.328 0.065 0.000 1.188 124 H CA -0.733 55.452 56.048 0.229 0.000 1.240 124 H CB 1.384 31.228 29.762 0.137 0.000 1.920 124 H HN 0.815 nan 8.280 nan 0.000 0.535 125 Y N 3.252 123.319 120.300 -0.389 0.000 2.811 125 Y HA 0.206 4.757 4.550 0.001 0.000 0.334 125 Y C 1.371 177.238 175.900 -0.056 0.000 1.247 125 Y CA 2.689 60.602 58.100 -0.311 0.000 1.526 125 Y CB 0.087 38.435 38.460 -0.185 0.000 1.284 125 Y HN 0.953 nan 8.280 nan 0.000 0.586 126 G N 3.458 111.812 108.800 -0.742 0.000 2.213 126 G HA2 -0.238 3.723 3.960 0.002 0.000 0.226 126 G HA3 -0.238 3.723 3.960 0.002 0.000 0.226 126 G C 0.077 174.819 174.900 -0.264 0.000 0.992 126 G CA 0.057 44.891 45.100 -0.443 0.000 0.632 126 G HN 0.653 nan 8.290 nan 0.000 0.511 127 Q N 0.274 119.942 119.800 -0.221 0.000 2.354 127 Q HA 0.487 4.828 4.340 0.002 0.000 0.244 127 Q C 1.190 177.035 176.000 -0.259 0.000 0.969 127 Q CA -0.041 55.651 55.803 -0.184 0.000 0.885 127 Q CB 0.816 29.480 28.738 -0.122 0.000 1.241 127 Q HN 0.318 nan 8.270 nan 0.000 0.461 128 K N 0.893 121.155 120.400 -0.230 0.000 2.288 128 K HA -0.095 4.226 4.320 0.002 0.000 0.201 128 K C 1.691 178.112 176.600 -0.299 0.000 1.048 128 K CA 0.873 56.993 56.287 -0.278 0.000 0.956 128 K CB 0.013 32.370 32.500 -0.239 0.000 0.746 128 K HN 0.648 nan 8.250 nan 0.000 0.461 129 A N 1.802 124.484 122.820 -0.231 0.000 2.019 129 A HA -0.117 4.204 4.320 0.002 0.000 0.219 129 A C 1.980 179.420 177.584 -0.239 0.000 1.164 129 A CA 1.154 53.067 52.037 -0.207 0.000 0.644 129 A CB -0.614 18.324 19.000 -0.103 0.000 0.805 129 A HN 0.482 nan 8.150 nan 0.000 0.449 130 I N -3.622 116.807 120.570 -0.234 0.000 3.883 130 I HA 0.355 4.527 4.170 0.002 0.000 0.326 130 I C -0.325 175.731 176.117 -0.101 0.000 1.283 130 I CA -0.199 61.037 61.300 -0.107 0.000 1.161 130 I CB 0.061 37.854 38.000 -0.346 0.000 1.012 130 I HN -0.035 nan 8.210 nan 0.000 0.421 131 L N 2.119 123.149 121.223 -0.321 0.000 2.257 131 L HA 0.474 4.815 4.340 0.002 0.000 0.290 131 L C -1.179 175.615 176.870 -0.127 0.000 1.044 131 L CA -0.321 54.443 54.840 -0.127 0.000 0.810 131 L CB 0.941 42.840 42.059 -0.267 0.000 1.193 131 L HN 0.016 nan 8.230 nan 0.000 0.425 132 F N 3.887 124.066 119.950 0.380 0.000 2.493 132 F HA 0.407 4.935 4.527 0.003 0.000 0.329 132 F C -0.227 175.708 175.800 0.226 0.000 1.126 132 F CA -0.726 57.480 58.000 0.344 0.000 0.937 132 F CB 1.872 41.074 39.000 0.337 0.000 1.146 132 F HN 0.199 nan 8.300 nan 0.000 0.442 133 L N 6.857 128.181 121.223 0.169 0.000 2.257 133 L HA 0.591 4.932 4.340 0.002 0.000 0.290 133 L C -2.581 174.357 176.870 0.113 0.000 1.044 133 L CA -2.694 52.048 54.840 -0.162 0.000 0.810 133 L CB 0.669 42.383 42.059 -0.575 0.000 1.193 133 L HN 0.213 nan 8.230 nan 0.000 0.425 134 P HA 0.248 nan 4.420 nan 0.000 0.276 134 P C -1.077 176.267 177.300 0.074 0.000 1.253 134 P CA 0.122 63.303 63.100 0.136 0.000 0.766 134 P CB 0.545 32.328 31.700 0.139 0.000 0.845 135 L N 5.774 127.053 121.223 0.092 0.000 2.333 135 L HA 0.591 4.932 4.340 0.002 0.000 0.269 135 L C -2.278 174.604 176.870 0.020 0.000 1.010 135 L CA -2.933 51.933 54.840 0.043 0.000 0.818 135 L CB 1.868 43.970 42.059 0.072 0.000 1.306 135 L HN 0.120 nan 8.230 nan 0.000 0.430 136 P HA 0.111 nan 4.420 nan 0.000 0.272 136 P C -0.507 176.773 177.300 -0.034 0.000 1.223 136 P CA -0.335 62.755 63.100 -0.017 0.000 0.784 136 P CB 0.880 32.564 31.700 -0.026 0.000 0.923 137 V N 0.000 119.891 119.914 -0.038 0.000 2.409 137 V HA 0.000 4.121 4.120 0.002 0.000 0.244 137 V CA 0.000 62.263 62.300 -0.062 0.000 1.235 137 V CB 0.000 31.788 31.823 -0.058 0.000 1.184 137 V HN 0.000 nan 8.190 nan 0.000 0.556