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 3ku6_1_B DATA FIRST_RESID 1 DATA SEQUENCE GLFGAIAGFI EGGWQGMVDG WYGYHHSNDQ GSGYAADKES TQKAFDGITN DATA SEQUENCE KVNSVIEKMN TQFEAVGKEF SNLERRLENL NKKMEDGFLD VWTYNAELLV DATA SEQUENCE LMENERTLDF HDSNVKNLYD KVRMQLRDNV KELGNGCFEF YHKcDDEcMN DATA SEQUENCE SVKNGTYDYP KYEEESKLNR NE 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 3.961 3.960 0.001 0.000 0.244 1 G C 0.000 174.878 174.900 -0.037 0.000 0.946 1 G CA 0.000 45.093 45.100 -0.012 0.000 0.502 2 L N -0.687 120.499 121.223 -0.061 0.000 2.127 2 L HA 0.231 4.571 4.340 0.001 0.000 0.211 2 L C 2.063 178.636 176.870 -0.495 0.000 1.089 2 L CA 1.829 56.497 54.840 -0.286 0.000 0.757 2 L CB -0.623 41.215 42.059 -0.369 0.000 0.899 2 L HN 0.504 nan 8.230 nan 0.000 0.434 3 F N -1.441 118.502 119.950 -0.011 0.000 2.695 3 F HA 0.353 4.881 4.527 0.001 0.000 0.303 3 F C 1.851 177.664 175.800 0.021 0.000 1.091 3 F CA 0.460 58.460 58.000 -0.001 0.000 1.300 3 F CB -0.055 38.934 39.000 -0.018 0.000 1.071 3 F HN 0.104 nan 8.300 nan 0.000 0.578 4 G N 0.342 109.204 108.800 0.103 0.000 2.184 4 G HA2 -0.335 3.626 3.960 0.001 0.000 0.264 4 G HA3 -0.335 3.626 3.960 0.001 0.000 0.264 4 G C 1.149 176.102 174.900 0.089 0.000 0.975 4 G CA 0.530 45.686 45.100 0.094 0.000 0.642 4 G HN 0.555 nan 8.290 nan 0.000 0.536 5 A N -0.155 122.638 122.820 -0.045 0.000 1.896 5 A HA 0.647 4.967 4.320 0.001 0.000 0.213 5 A C 1.244 178.553 177.584 -0.459 0.000 1.306 5 A CA 0.839 52.593 52.037 -0.472 0.000 0.626 5 A CB -0.053 18.708 19.000 -0.398 0.000 0.994 5 A HN 0.755 nan 8.150 nan 0.000 0.475 6 I N 0.507 120.913 120.570 -0.273 0.000 2.668 6 I HA 0.201 4.372 4.170 0.001 0.000 0.285 6 I C 1.257 177.269 176.117 -0.174 0.000 1.168 6 I CA 0.649 61.813 61.300 -0.227 0.000 1.424 6 I CB 0.487 38.396 38.000 -0.153 0.000 1.377 6 I HN 0.602 nan 8.210 nan 0.000 0.560 7 A N 4.454 127.164 122.820 -0.182 0.000 2.748 7 A HA -0.163 4.157 4.320 0.001 0.000 0.297 7 A C 0.844 178.356 177.584 -0.120 0.000 1.508 7 A CA 1.097 53.054 52.037 -0.133 0.000 0.799 7 A CB -2.017 16.928 19.000 -0.092 0.000 1.011 7 A HN 1.069 nan 8.150 nan 0.000 0.500 8 G N -1.216 107.481 108.800 -0.173 0.000 3.359 8 G HA2 0.520 4.481 3.960 0.001 0.000 0.187 8 G HA3 0.520 4.481 3.960 0.001 0.000 0.187 8 G C 0.649 175.485 174.900 -0.107 0.000 1.294 8 G CA 0.197 45.228 45.100 -0.116 0.000 0.769 8 G HN 1.116 nan 8.290 nan 0.000 0.733 9 F N 0.481 120.346 119.950 -0.140 0.000 2.325 9 F HA 0.407 4.935 4.527 0.002 0.000 0.299 9 F C 0.933 176.622 175.800 -0.185 0.000 1.090 9 F CA 0.104 58.005 58.000 -0.165 0.000 1.392 9 F CB -0.263 38.614 39.000 -0.206 0.000 1.053 9 F HN -0.105 nan 8.300 nan 0.000 0.521 10 I N 2.208 122.252 120.570 -0.878 0.000 2.269 10 I HA 0.090 4.260 4.170 0.001 0.000 0.293 10 I C 0.814 176.713 176.117 -0.363 0.000 1.106 10 I CA 0.012 60.951 61.300 -0.602 0.000 1.248 10 I CB 0.717 38.260 38.000 -0.761 0.000 1.444 10 I HN 0.217 nan 8.210 nan 0.000 0.497 11 E N 3.974 124.050 120.200 -0.207 0.000 2.268 11 E HA 0.009 4.359 4.350 0.001 0.000 0.195 11 E C 1.030 177.554 176.600 -0.127 0.000 0.995 11 E CA 0.258 56.578 56.400 -0.134 0.000 0.836 11 E CB 0.273 29.933 29.700 -0.068 0.000 0.763 11 E HN 0.784 nan 8.360 nan 0.000 0.491 12 G N -0.279 108.433 108.800 -0.146 0.000 2.690 12 G HA2 0.514 4.474 3.960 0.001 0.000 0.291 12 G HA3 0.514 4.474 3.960 0.001 0.000 0.291 12 G C -0.647 174.128 174.900 -0.208 0.000 1.403 12 G CA -0.377 44.651 45.100 -0.121 0.000 0.864 12 G HN 0.117 nan 8.290 nan 0.000 0.480 13 G N -1.362 107.345 108.800 -0.156 0.000 2.522 13 G HA2 0.508 4.468 3.960 0.001 0.000 0.304 13 G HA3 0.508 4.468 3.960 0.001 0.000 0.304 13 G C -1.118 173.779 174.900 -0.005 0.000 1.210 13 G CA -0.572 44.409 45.100 -0.198 0.000 0.960 13 G HN 0.402 nan 8.290 nan 0.000 0.497 14 W N 0.734 122.007 121.300 -0.045 0.000 2.318 14 W HA 0.380 5.040 4.660 -0.000 0.000 0.315 14 W C 0.859 177.277 176.519 -0.169 0.000 1.033 14 W CA -1.038 56.244 57.345 -0.105 0.000 1.275 14 W CB 1.259 30.670 29.460 -0.082 0.000 1.250 14 W HN 0.510 nan 8.180 nan 0.000 0.421 15 Q N 1.572 121.398 119.800 0.043 0.000 2.224 15 Q HA -0.077 4.264 4.340 0.001 0.000 0.203 15 Q C 2.038 177.941 176.000 -0.161 0.000 0.970 15 Q CA 1.465 57.244 55.803 -0.041 0.000 0.865 15 Q CB -0.363 28.357 28.738 -0.030 0.000 0.922 15 Q HN 0.765 nan 8.270 nan 0.000 0.445 16 G N 0.477 109.035 108.800 -0.404 0.000 2.471 16 G HA2 -0.136 3.825 3.960 0.001 0.000 0.219 16 G HA3 -0.136 3.825 3.960 0.001 0.000 0.219 16 G C 0.801 175.308 174.900 -0.656 0.000 1.125 16 G CA -0.069 44.574 45.100 -0.762 0.000 0.775 16 G HN 0.238 nan 8.290 nan 0.000 0.548 17 M N 2.214 121.581 119.600 -0.388 0.000 2.152 17 M HA 0.323 4.803 4.480 0.001 0.000 0.354 17 M C 1.123 177.429 176.300 0.011 0.000 1.173 17 M CA -0.512 54.764 55.300 -0.038 0.000 1.110 17 M CB 1.334 34.095 32.600 0.269 0.000 1.366 17 M HN -0.008 nan 8.290 nan 0.000 0.415 18 V N 0.803 120.713 119.914 -0.007 0.000 3.307 18 V HA 0.147 4.268 4.120 0.001 0.000 0.253 18 V C 0.627 176.701 176.094 -0.034 0.000 1.149 18 V CA 0.917 63.205 62.300 -0.020 0.000 1.112 18 V CB -0.188 31.618 31.823 -0.028 0.000 0.777 18 V HN 0.844 nan 8.190 nan 0.000 0.464 19 D N 0.333 120.719 120.400 -0.023 0.000 2.755 19 D HA 0.544 5.184 4.640 0.001 0.000 0.257 19 D C 0.513 176.750 176.300 -0.105 0.000 1.291 19 D CA 0.374 54.333 54.000 -0.068 0.000 0.836 19 D CB 0.362 41.137 40.800 -0.042 0.000 1.059 19 D HN 0.681 nan 8.370 nan 0.000 0.486 20 G N -1.255 107.473 108.800 -0.120 0.000 2.338 20 G HA2 0.163 4.123 3.960 0.001 0.000 0.295 20 G HA3 0.163 4.123 3.960 0.001 0.000 0.295 20 G C -0.761 174.066 174.900 -0.122 0.000 1.461 20 G CA -0.898 44.091 45.100 -0.184 0.000 0.817 20 G HN -0.048 nan 8.290 nan 0.000 0.556 21 W N -0.310 120.786 121.300 -0.340 0.000 2.523 21 W HA 0.277 4.938 4.660 0.003 0.000 0.278 21 W C 0.103 176.351 176.519 -0.453 0.000 1.236 21 W CA 0.601 57.626 57.345 -0.533 0.000 1.306 21 W CB -0.295 28.604 29.460 -0.935 0.000 1.101 21 W HN 0.424 nan 8.180 nan 0.000 0.577 22 Y N -1.015 119.401 120.300 0.193 0.000 2.545 22 Y HA 0.750 5.302 4.550 0.003 0.000 0.348 22 Y C 0.705 176.619 175.900 0.024 0.000 1.002 22 Y CA -1.309 56.819 58.100 0.046 0.000 1.039 22 Y CB 1.124 39.587 38.460 0.006 0.000 1.271 22 Y HN -0.095 nan 8.280 nan 0.000 0.467 23 G N -0.093 108.767 108.800 0.099 0.000 2.392 23 G HA2 0.389 4.350 3.960 0.001 0.000 0.260 23 G HA3 0.389 4.350 3.960 0.001 0.000 0.260 23 G C -2.379 172.509 174.900 -0.021 0.000 1.226 23 G CA -0.917 44.154 45.100 -0.049 0.000 0.913 23 G HN 0.419 nan 8.290 nan 0.000 0.483 24 Y N -0.654 119.975 120.300 0.547 0.000 2.536 24 Y HA 0.750 5.300 4.550 0.001 0.000 0.347 24 Y C -0.280 175.856 175.900 0.393 0.000 1.000 24 Y CA -0.781 57.635 58.100 0.527 0.000 1.051 24 Y CB 2.448 41.096 38.460 0.314 0.000 1.259 24 Y HN 0.756 nan 8.280 nan 0.000 0.468 25 H N 2.329 121.552 119.070 0.255 0.000 2.658 25 H HA 0.318 4.875 4.556 0.001 0.000 0.337 25 H C -1.045 174.274 175.328 -0.016 0.000 1.009 25 H CA -0.697 55.204 56.048 -0.244 0.000 1.231 25 H CB 0.658 29.899 29.762 -0.868 0.000 1.508 25 H HN 0.766 nan 8.280 nan 0.000 0.517 26 H N 2.303 121.119 119.070 -0.423 0.000 2.573 26 H HA 0.597 5.153 4.556 0.001 0.000 0.351 26 H C -1.233 173.917 175.328 -0.298 0.000 1.163 26 H CA -0.947 54.971 56.048 -0.216 0.000 1.205 26 H CB 2.007 31.675 29.762 -0.156 0.000 1.605 26 H HN 0.459 nan 8.280 nan 0.000 0.525 27 S N 2.445 118.043 115.700 -0.169 0.000 2.776 27 S HA 0.310 4.780 4.470 0.001 0.000 0.284 27 S C -1.148 173.415 174.600 -0.061 0.000 1.160 27 S CA -0.755 57.329 58.200 -0.193 0.000 1.051 27 S CB -0.028 63.115 63.200 -0.095 0.000 1.037 27 S HN 0.937 nan 8.310 nan 0.000 0.485 28 N N 2.648 121.318 118.700 -0.050 0.000 3.439 28 N HA 0.477 5.218 4.740 0.001 0.000 0.343 28 N C -0.018 175.473 175.510 -0.031 0.000 1.597 28 N CA -0.585 52.445 53.050 -0.034 0.000 0.733 28 N CB -0.183 38.284 38.487 -0.033 0.000 1.973 28 N HN 0.188 nan 8.380 nan 0.000 0.646 29 D N -0.447 119.939 120.400 -0.023 0.000 2.144 29 D HA -0.079 4.562 4.640 0.001 0.000 0.200 29 D C 1.322 177.614 176.300 -0.013 0.000 0.978 29 D CA 1.355 55.346 54.000 -0.016 0.000 0.833 29 D CB -0.131 40.663 40.800 -0.009 0.000 0.961 29 D HN 0.563 nan 8.370 nan 0.000 0.470 30 Q N -0.349 119.447 119.800 -0.006 0.000 2.291 30 Q HA 0.181 4.521 4.340 0.001 0.000 0.205 30 Q C 1.059 177.059 176.000 -0.001 0.000 0.970 30 Q CA 0.890 56.693 55.803 0.001 0.000 0.876 30 Q CB 0.369 29.113 28.738 0.009 0.000 0.935 30 Q HN 0.293 nan 8.270 nan 0.000 0.455 31 G N -0.296 108.492 108.800 -0.020 0.000 2.236 31 G HA2 0.020 3.980 3.960 0.001 0.000 0.231 31 G HA3 0.020 3.980 3.960 0.001 0.000 0.231 31 G C -1.147 173.641 174.900 -0.188 0.000 1.334 31 G CA -0.384 44.676 45.100 -0.067 0.000 1.137 31 G HN 0.460 nan 8.290 nan 0.000 0.482 32 S N -1.338 114.178 115.700 -0.307 0.000 2.615 32 S HA 1.023 5.494 4.470 0.001 0.000 0.269 32 S C -0.200 174.012 174.600 -0.647 0.000 1.161 32 S CA 0.639 58.411 58.200 -0.714 0.000 0.817 32 S CB 1.434 64.331 63.200 -0.504 0.000 1.131 32 S HN 2.944 nan 8.310 nan 0.000 0.467 33 G N 0.059 108.255 108.800 -1.007 0.000 2.321 33 G HA2 0.441 4.402 3.960 0.001 0.000 0.298 33 G HA3 0.441 4.402 3.960 0.001 0.000 0.298 33 G C -2.316 172.218 174.900 -0.611 0.000 1.385 33 G CA -0.811 43.941 45.100 -0.580 0.000 0.856 33 G HN 0.730 nan 8.290 nan 0.000 0.584 34 Y N -0.212 120.039 120.300 -0.080 0.000 2.453 34 Y HA 0.759 5.310 4.550 0.002 0.000 0.326 34 Y C 0.725 176.694 175.900 0.116 0.000 1.186 34 Y CA 0.238 58.357 58.100 0.033 0.000 1.200 34 Y CB 2.393 40.886 38.460 0.055 0.000 1.247 34 Y HN 1.111 nan 8.280 nan 0.000 0.482 35 A N 0.945 123.989 122.820 0.374 0.000 2.512 35 A HA 0.707 5.028 4.320 0.001 0.000 0.294 35 A C -1.224 176.593 177.584 0.387 0.000 1.054 35 A CA -0.498 51.728 52.037 0.315 0.000 0.756 35 A CB 0.163 19.309 19.000 0.243 0.000 1.293 35 A HN 0.933 nan 8.150 nan 0.000 0.395 36 A N 1.574 124.557 122.820 0.272 0.000 2.407 36 A HA 0.534 4.855 4.320 0.001 0.000 0.248 36 A C 0.020 177.765 177.584 0.269 0.000 1.082 36 A CA 0.149 52.324 52.037 0.230 0.000 0.785 36 A CB 0.075 19.142 19.000 0.112 0.000 1.020 36 A HN 0.873 nan 8.150 nan 0.000 0.489 37 D N 1.141 121.685 120.400 0.241 0.000 2.352 37 D HA 0.224 4.864 4.640 0.001 0.000 0.245 37 D C 1.040 177.451 176.300 0.185 0.000 1.224 37 D CA -0.169 54.001 54.000 0.284 0.000 0.879 37 D CB 0.634 41.563 40.800 0.215 0.000 1.057 37 D HN 0.369 nan 8.370 nan 0.000 0.491 38 K N 2.898 123.390 120.400 0.153 0.000 2.062 38 K HA -0.109 4.211 4.320 0.001 0.000 0.205 38 K C 1.459 178.116 176.600 0.096 0.000 1.051 38 K CA 1.037 57.375 56.287 0.084 0.000 0.941 38 K CB 0.043 32.578 32.500 0.058 0.000 0.719 38 K HN 0.479 nan 8.250 nan 0.000 0.440 39 E N 0.912 121.188 120.200 0.125 0.000 2.038 39 E HA -0.157 4.193 4.350 0.001 0.000 0.195 39 E C 2.119 178.814 176.600 0.159 0.000 1.000 39 E CA 2.001 58.477 56.400 0.126 0.000 0.803 39 E CB -0.310 29.463 29.700 0.122 0.000 0.750 39 E HN 0.348 nan 8.360 nan 0.000 0.448 40 S N -0.186 115.633 115.700 0.199 0.000 2.368 40 S HA -0.140 4.330 4.470 0.001 0.000 0.224 40 S C 2.127 176.957 174.600 0.384 0.000 1.029 40 S CA 1.472 59.833 58.200 0.269 0.000 0.988 40 S CB -0.802 62.569 63.200 0.285 0.000 0.838 40 S HN 0.157 nan 8.310 nan 0.000 0.462 41 T N 2.020 116.743 114.554 0.282 0.000 2.684 41 T HA -0.160 4.191 4.350 0.001 0.000 0.267 41 T C 1.971 176.779 174.700 0.180 0.000 1.036 41 T CA 1.894 64.073 62.100 0.133 0.000 1.148 41 T CB -0.561 68.259 68.868 -0.080 0.000 0.863 41 T HN 0.492 nan 8.240 nan 0.000 0.436 42 Q N 1.381 121.261 119.800 0.133 0.000 2.084 42 Q HA -0.093 4.247 4.340 0.001 0.000 0.202 42 Q C 2.271 178.428 176.000 0.263 0.000 0.978 42 Q CA 1.557 57.456 55.803 0.160 0.000 0.844 42 Q CB -0.282 28.514 28.738 0.096 0.000 0.898 42 Q HN 0.299 nan 8.270 nan 0.000 0.426 43 K N -0.231 120.316 120.400 0.245 0.000 2.063 43 K HA -0.133 4.188 4.320 0.001 0.000 0.208 43 K C 1.750 178.564 176.600 0.357 0.000 1.048 43 K CA 1.567 58.006 56.287 0.253 0.000 0.928 43 K CB -0.393 32.228 32.500 0.201 0.000 0.713 43 K HN 0.255 nan 8.250 nan 0.000 0.442 44 A N 0.635 123.729 122.820 0.456 0.000 1.897 44 A HA -0.109 4.211 4.320 0.001 0.000 0.215 44 A C 2.088 180.101 177.584 0.715 0.000 1.181 44 A CA 1.086 53.501 52.037 0.630 0.000 0.620 44 A CB -0.807 18.600 19.000 0.679 0.000 0.821 44 A HN 0.426 nan 8.150 nan 0.000 0.443 45 F N 1.541 121.786 119.950 0.490 0.000 2.095 45 F HA -0.232 4.294 4.527 -0.002 0.000 0.298 45 F C 1.787 177.723 175.800 0.227 0.000 1.104 45 F CA 2.219 60.408 58.000 0.314 0.000 1.232 45 F CB -0.223 38.776 39.000 -0.000 0.000 0.987 45 F HN 0.258 nan 8.300 nan 0.000 0.475 46 D N -0.061 120.466 120.400 0.212 0.000 2.117 46 D HA -0.127 4.514 4.640 0.001 0.000 0.197 46 D C 2.515 178.821 176.300 0.011 0.000 0.987 46 D CA 1.490 55.532 54.000 0.069 0.000 0.829 46 D CB -1.173 39.709 40.800 0.136 0.000 0.961 46 D HN 0.440 nan 8.370 nan 0.000 0.460 47 G N 1.316 110.168 108.800 0.087 0.000 2.459 47 G HA2 -0.216 3.745 3.960 0.001 0.000 0.217 47 G HA3 -0.216 3.745 3.960 0.001 0.000 0.217 47 G C 1.594 176.423 174.900 -0.119 0.000 1.183 47 G CA 0.362 45.444 45.100 -0.031 0.000 0.776 47 G HN 0.169 nan 8.290 nan 0.000 0.552 48 I N 1.429 121.982 120.570 -0.028 0.000 2.226 48 I HA -0.113 4.057 4.170 0.001 0.000 0.245 48 I C 2.921 178.972 176.117 -0.110 0.000 1.100 48 I CA 1.482 62.756 61.300 -0.044 0.000 1.374 48 I CB -1.556 36.537 38.000 0.154 0.000 1.057 48 I HN 0.120 nan 8.210 nan 0.000 0.413 49 T N 0.883 115.309 114.554 -0.212 0.000 2.684 49 T HA -0.199 4.152 4.350 0.001 0.000 0.267 49 T C 1.842 176.463 174.700 -0.132 0.000 1.036 49 T CA 1.564 63.520 62.100 -0.239 0.000 1.148 49 T CB -0.412 68.233 68.868 -0.373 0.000 0.863 49 T HN 0.365 nan 8.240 nan 0.000 0.436 50 N N 0.832 119.466 118.700 -0.111 0.000 2.166 50 N HA -0.148 4.593 4.740 0.001 0.000 0.186 50 N C 2.004 177.464 175.510 -0.083 0.000 1.019 50 N CA 1.170 54.171 53.050 -0.081 0.000 0.856 50 N CB -0.082 38.363 38.487 -0.070 0.000 0.993 50 N HN 0.405 nan 8.380 nan 0.000 0.426 51 K N 0.969 121.305 120.400 -0.107 0.000 2.002 51 K HA -0.123 4.198 4.320 0.001 0.000 0.209 51 K C 2.176 178.737 176.600 -0.066 0.000 1.048 51 K CA 1.757 57.982 56.287 -0.103 0.000 0.930 51 K CB -0.149 32.268 32.500 -0.139 0.000 0.714 51 K HN 0.132 nan 8.250 nan 0.000 0.438 52 V N 0.090 119.969 119.914 -0.058 0.000 2.295 52 V HA -0.245 3.876 4.120 0.001 0.000 0.246 52 V C 1.733 177.808 176.094 -0.031 0.000 1.049 52 V CA 2.043 64.321 62.300 -0.036 0.000 1.024 52 V CB -1.039 30.768 31.823 -0.027 0.000 0.648 52 V HN 0.267 nan 8.190 nan 0.000 0.447 53 N N 1.196 119.873 118.700 -0.039 0.000 2.104 53 N HA -0.131 4.610 4.740 0.001 0.000 0.190 53 N C 2.088 177.584 175.510 -0.024 0.000 1.024 53 N CA 2.039 55.071 53.050 -0.030 0.000 0.853 53 N CB -0.684 37.783 38.487 -0.033 0.000 1.008 53 N HN 0.600 nan 8.380 nan 0.000 0.424 54 S N 0.312 115.995 115.700 -0.028 0.000 2.368 54 S HA -0.086 4.385 4.470 0.001 0.000 0.224 54 S C 2.274 176.870 174.600 -0.007 0.000 1.029 54 S CA 1.220 59.408 58.200 -0.020 0.000 0.988 54 S CB -0.342 62.840 63.200 -0.029 0.000 0.838 54 S HN 0.384 nan 8.310 nan 0.000 0.462 55 V N 0.648 120.556 119.914 -0.010 0.000 2.307 55 V HA -0.092 4.029 4.120 0.001 0.000 0.245 55 V C 1.931 178.032 176.094 0.012 0.000 1.045 55 V CA 1.375 63.677 62.300 0.003 0.000 1.024 55 V CB -1.054 30.767 31.823 -0.004 0.000 0.651 55 V HN 0.411 nan 8.190 nan 0.000 0.449 56 I N 0.790 121.361 120.570 0.001 0.000 2.099 56 I HA -0.262 3.908 4.170 0.001 0.000 0.239 56 I C 2.901 179.014 176.117 -0.007 0.000 1.066 56 I CA 2.491 63.788 61.300 -0.003 0.000 1.324 56 I CB -0.559 37.435 38.000 -0.010 0.000 1.037 56 I HN 0.346 nan 8.210 nan 0.000 0.401 57 E N 0.536 120.731 120.200 -0.007 0.000 2.153 57 E HA -0.202 4.148 4.350 0.001 0.000 0.194 57 E C 2.026 178.627 176.600 0.001 0.000 0.988 57 E CA 0.817 57.212 56.400 -0.009 0.000 0.811 57 E CB 0.053 29.748 29.700 -0.008 0.000 0.746 57 E HN 0.275 nan 8.360 nan 0.000 0.466 58 K N -0.167 120.247 120.400 0.023 0.000 2.283 58 K HA -0.005 4.315 4.320 0.001 0.000 0.202 58 K C 0.958 177.608 176.600 0.082 0.000 1.048 58 K CA 0.801 57.123 56.287 0.058 0.000 0.948 58 K CB 0.135 32.680 32.500 0.075 0.000 0.742 58 K HN 0.222 nan 8.250 nan 0.000 0.458 59 M N 0.985 120.607 119.600 0.036 0.000 3.076 59 M HA 0.118 4.599 4.480 0.001 0.000 0.296 59 M C 0.157 176.361 176.300 -0.160 0.000 1.185 59 M CA -0.166 55.109 55.300 -0.041 0.000 0.932 59 M CB 0.473 33.102 32.600 0.047 0.000 1.288 59 M HN -0.119 nan 8.290 nan 0.000 0.536 60 N N -0.267 118.352 118.700 -0.136 0.000 2.414 60 N HA 0.043 4.783 4.740 0.001 0.000 0.177 60 N C 0.651 176.045 175.510 -0.193 0.000 1.062 60 N CA 0.695 53.658 53.050 -0.145 0.000 0.890 60 N CB 0.487 38.924 38.487 -0.083 0.000 1.070 60 N HN 0.309 nan 8.380 nan 0.000 0.454 61 T N -0.700 113.739 114.554 -0.192 0.000 3.766 61 T HA 0.274 4.624 4.350 0.001 0.000 0.327 61 T C 0.032 174.460 174.700 -0.454 0.000 1.595 61 T CA -0.516 61.466 62.100 -0.198 0.000 1.204 61 T CB 0.000 68.838 68.868 -0.051 0.000 1.245 61 T HN 0.052 nan 8.240 nan 0.000 0.875 62 Q N 2.106 121.521 119.800 -0.643 0.000 2.365 62 Q HA 0.550 4.890 4.340 0.001 0.000 0.269 62 Q C -0.874 174.747 176.000 -0.631 0.000 1.061 62 Q CA -1.248 53.825 55.803 -1.216 0.000 0.816 62 Q CB 1.452 29.493 28.738 -1.161 0.000 1.325 62 Q HN 0.543 nan 8.270 nan 0.000 0.446 63 F N 2.398 121.943 119.950 -0.676 0.000 2.602 63 F HA 0.064 4.592 4.527 0.001 0.000 0.367 63 F C -0.516 175.188 175.800 -0.159 0.000 1.126 63 F CA 0.801 58.658 58.000 -0.238 0.000 1.321 63 F CB 0.622 39.637 39.000 0.024 0.000 1.094 63 F HN 0.555 nan 8.300 nan 0.000 0.594 64 E N 4.205 123.818 120.200 -0.977 0.000 2.210 64 E HA 0.564 4.914 4.350 0.001 0.000 0.266 64 E C -0.929 175.065 176.600 -1.010 0.000 0.883 64 E CA -1.199 54.778 56.400 -0.705 0.000 0.761 64 E CB 1.623 31.069 29.700 -0.423 0.000 1.156 64 E HN 0.753 nan 8.360 nan 0.000 0.412 65 A N 2.519 125.095 122.820 -0.405 0.000 2.450 65 A HA 0.359 4.680 4.320 0.001 0.000 0.255 65 A C -0.283 177.233 177.584 -0.114 0.000 1.096 65 A CA -0.330 51.636 52.037 -0.119 0.000 0.778 65 A CB 0.422 19.494 19.000 0.121 0.000 1.031 65 A HN 0.389 nan 8.150 nan 0.000 0.494 66 V N 2.939 122.819 119.914 -0.056 0.000 2.407 66 V HA 0.483 4.604 4.120 0.001 0.000 0.291 66 V C 0.976 177.081 176.094 0.018 0.000 1.018 66 V CA -0.245 62.031 62.300 -0.039 0.000 0.842 66 V CB 1.488 33.280 31.823 -0.052 0.000 0.996 66 V HN 1.173 nan 8.190 nan 0.000 0.426 67 G N 4.762 113.566 108.800 0.007 0.000 2.299 67 G HA2 0.346 4.307 3.960 0.001 0.000 0.256 67 G HA3 0.346 4.307 3.960 0.001 0.000 0.256 67 G C -0.283 174.610 174.900 -0.012 0.000 1.259 67 G CA 0.035 45.145 45.100 0.017 0.000 0.943 67 G HN 0.643 nan 8.290 nan 0.000 0.479 68 K N 2.053 122.446 120.400 -0.012 0.000 2.477 68 K HA 0.397 4.717 4.320 0.001 0.000 0.255 68 K C -0.554 175.877 176.600 -0.282 0.000 0.952 68 K CA -0.714 55.474 56.287 -0.166 0.000 0.826 68 K CB 2.785 35.180 32.500 -0.176 0.000 1.331 68 K HN 0.587 nan 8.250 nan 0.000 0.437 69 E N 1.072 120.966 120.200 -0.510 0.000 2.299 69 E HA 0.525 4.876 4.350 0.001 0.000 0.265 69 E C -1.258 174.850 176.600 -0.820 0.000 0.911 69 E CA -0.782 55.362 56.400 -0.425 0.000 0.789 69 E CB 1.587 31.184 29.700 -0.172 0.000 1.246 69 E HN 0.218 nan 8.360 nan 0.000 0.427 70 F N 0.327 120.287 119.950 0.017 0.000 2.588 70 F HA 0.253 4.780 4.527 0.001 0.000 0.310 70 F C 0.525 176.333 175.800 0.013 0.000 1.082 70 F CA -0.947 57.063 58.000 0.016 0.000 0.929 70 F CB 1.844 40.855 39.000 0.019 0.000 1.254 70 F HN 0.386 nan 8.300 nan 0.000 0.455 71 S N 0.676 116.483 115.700 0.177 0.000 2.617 71 S HA 0.094 4.564 4.470 0.001 0.000 0.259 71 S C 0.949 175.610 174.600 0.102 0.000 1.301 71 S CA -0.223 58.039 58.200 0.103 0.000 0.984 71 S CB 0.603 63.845 63.200 0.071 0.000 0.954 71 S HN 0.742 nan 8.310 nan 0.000 0.572 72 N N 0.261 119.000 118.700 0.065 0.000 2.550 72 N HA -0.047 4.693 4.740 0.001 0.000 0.186 72 N C 0.553 176.087 175.510 0.042 0.000 1.110 72 N CA 0.667 53.747 53.050 0.050 0.000 0.912 72 N CB -0.712 37.796 38.487 0.035 0.000 0.968 72 N HN 0.526 nan 8.380 nan 0.000 0.448 73 L N 0.021 121.273 121.223 0.047 0.000 2.818 73 L HA 0.299 4.640 4.340 0.001 0.000 0.243 73 L C 0.211 177.109 176.870 0.046 0.000 1.185 73 L CA 0.223 55.086 54.840 0.038 0.000 0.988 73 L CB 0.088 42.166 42.059 0.032 0.000 1.292 73 L HN 0.086 nan 8.230 nan 0.000 0.519 74 E N -0.775 119.465 120.200 0.067 0.000 3.385 74 E HA 0.183 4.533 4.350 0.001 0.000 0.206 74 E C 0.931 177.535 176.600 0.006 0.000 0.997 74 E CA -0.239 56.205 56.400 0.073 0.000 1.278 74 E CB 0.470 30.280 29.700 0.184 0.000 1.165 74 E HN 0.124 nan 8.360 nan 0.000 0.452 75 R N 0.411 120.904 120.500 -0.012 0.000 2.115 75 R HA -0.011 4.330 4.340 0.001 0.000 0.230 75 R C 1.830 178.070 176.300 -0.100 0.000 1.111 75 R CA 0.888 56.957 56.100 -0.050 0.000 0.976 75 R CB -0.178 30.107 30.300 -0.024 0.000 0.870 75 R HN 0.226 nan 8.270 nan 0.000 0.445 76 R N 0.400 120.853 120.500 -0.077 0.000 2.066 76 R HA -0.080 4.260 4.340 0.001 0.000 0.232 76 R C 2.295 178.508 176.300 -0.146 0.000 1.131 76 R CA 0.996 57.044 56.100 -0.087 0.000 0.955 76 R CB -0.540 29.728 30.300 -0.052 0.000 0.851 76 R HN 0.040 nan 8.270 nan 0.000 0.432 77 L N 1.570 122.696 121.223 -0.161 0.000 2.017 77 L HA -0.181 4.160 4.340 0.001 0.000 0.208 77 L C 2.215 178.713 176.870 -0.620 0.000 1.073 77 L CA 1.864 56.557 54.840 -0.244 0.000 0.745 77 L CB -0.510 41.499 42.059 -0.083 0.000 0.894 77 L HN 0.188 nan 8.230 nan 0.000 0.432 78 E N -0.744 118.953 120.200 -0.837 0.000 2.085 78 E HA -0.296 4.055 4.350 0.001 0.000 0.194 78 E C 2.072 178.382 176.600 -0.484 0.000 0.994 78 E CA 1.416 57.171 56.400 -1.076 0.000 0.801 78 E CB -0.299 29.083 29.700 -0.530 0.000 0.743 78 E HN 0.661 nan 8.360 nan 0.000 0.453 79 N N 0.647 119.177 118.700 -0.282 0.000 2.188 79 N HA -0.170 4.570 4.740 0.001 0.000 0.184 79 N C 2.266 177.691 175.510 -0.142 0.000 1.018 79 N CA 0.757 53.710 53.050 -0.161 0.000 0.858 79 N CB -0.105 38.316 38.487 -0.110 0.000 0.989 79 N HN 0.263 nan 8.380 nan 0.000 0.426 80 L N 1.217 122.345 121.223 -0.159 0.000 2.017 80 L HA -0.164 4.177 4.340 0.001 0.000 0.208 80 L C 2.356 179.178 176.870 -0.080 0.000 1.073 80 L CA 1.306 56.082 54.840 -0.107 0.000 0.745 80 L CB -0.593 41.412 42.059 -0.090 0.000 0.894 80 L HN 0.266 nan 8.230 nan 0.000 0.432 81 N N -0.013 118.611 118.700 -0.126 0.000 2.084 81 N HA -0.288 4.453 4.740 0.001 0.000 0.190 81 N C 1.977 177.508 175.510 0.035 0.000 1.030 81 N CA 1.617 54.663 53.050 -0.006 0.000 0.849 81 N CB -0.037 38.451 38.487 0.002 0.000 1.012 81 N HN 0.356 nan 8.380 nan 0.000 0.423 82 K N 1.229 121.614 120.400 -0.024 0.000 2.026 82 K HA -0.121 4.200 4.320 0.001 0.000 0.208 82 K C 1.907 178.504 176.600 -0.005 0.000 1.048 82 K CA 1.048 57.341 56.287 0.011 0.000 0.929 82 K CB 0.000 32.491 32.500 -0.016 0.000 0.713 82 K HN 0.070 nan 8.250 nan 0.000 0.439 83 K N 0.529 120.902 120.400 -0.045 0.000 2.103 83 K HA -0.181 4.139 4.320 0.001 0.000 0.207 83 K C 2.169 178.703 176.600 -0.109 0.000 1.048 83 K CA 1.594 57.837 56.287 -0.075 0.000 0.930 83 K CB -0.164 32.283 32.500 -0.087 0.000 0.716 83 K HN 0.359 nan 8.250 nan 0.000 0.444 84 M N 0.955 120.509 119.600 -0.077 0.000 2.077 84 M HA -0.172 4.309 4.480 0.001 0.000 0.261 84 M C 1.763 177.996 176.300 -0.112 0.000 1.070 84 M CA 1.671 56.904 55.300 -0.112 0.000 1.125 84 M CB 0.010 32.636 32.600 0.042 0.000 1.339 84 M HN 0.077 nan 8.290 nan 0.000 0.409 85 E N 0.241 120.482 120.200 0.069 0.000 2.077 85 E HA -0.215 4.136 4.350 0.001 0.000 0.193 85 E C 1.574 178.235 176.600 0.102 0.000 0.989 85 E CA 1.449 57.967 56.400 0.196 0.000 0.800 85 E CB -0.185 29.755 29.700 0.401 0.000 0.746 85 E HN 0.560 nan 8.360 nan 0.000 0.452 86 D N 0.109 120.538 120.400 0.048 0.000 2.149 86 D HA -0.116 4.524 4.640 0.001 0.000 0.198 86 D C 1.953 178.221 176.300 -0.054 0.000 0.990 86 D CA 1.292 55.304 54.000 0.020 0.000 0.839 86 D CB -0.617 40.180 40.800 -0.005 0.000 0.948 86 D HN 0.269 nan 8.370 nan 0.000 0.460 87 G N -0.341 108.354 108.800 -0.177 0.000 2.402 87 G HA2 -0.230 3.730 3.960 0.001 0.000 0.216 87 G HA3 -0.230 3.730 3.960 0.001 0.000 0.216 87 G C 1.371 176.054 174.900 -0.362 0.000 1.162 87 G CA 0.199 45.111 45.100 -0.313 0.000 0.777 87 G HN 0.173 nan 8.290 nan 0.000 0.539 88 F N 0.123 119.896 119.950 -0.295 0.000 2.206 88 F HA 0.147 4.674 4.527 0.001 0.000 0.298 88 F C 2.443 178.285 175.800 0.069 0.000 1.090 88 F CA 0.318 58.159 58.000 -0.266 0.000 1.323 88 F CB -0.685 37.824 39.000 -0.818 0.000 1.028 88 F HN 0.052 nan 8.300 nan 0.000 0.492 89 L N 0.187 121.563 121.223 0.256 0.000 2.013 89 L HA -0.276 4.065 4.340 0.001 0.000 0.212 89 L C 2.044 179.040 176.870 0.210 0.000 1.073 89 L CA 1.921 56.936 54.840 0.292 0.000 0.753 89 L CB -0.667 41.519 42.059 0.212 0.000 0.890 89 L HN 0.011 nan 8.230 nan 0.000 0.432 90 D N -1.291 119.163 120.400 0.090 0.000 2.144 90 D HA -0.146 4.495 4.640 0.001 0.000 0.200 90 D C 2.351 178.677 176.300 0.044 0.000 0.978 90 D CA 1.367 55.398 54.000 0.051 0.000 0.833 90 D CB -0.245 40.542 40.800 -0.022 0.000 0.961 90 D HN 0.223 nan 8.370 nan 0.000 0.470 91 V N -0.060 119.829 119.914 -0.041 0.000 2.295 91 V HA -0.224 3.896 4.120 0.001 0.000 0.246 91 V C 2.083 178.125 176.094 -0.087 0.000 1.049 91 V CA 1.490 63.697 62.300 -0.156 0.000 1.024 91 V CB -0.588 31.032 31.823 -0.339 0.000 0.648 91 V HN 0.285 nan 8.190 nan 0.000 0.447 92 W N -0.092 121.305 121.300 0.162 0.000 2.436 92 W HA -0.095 4.567 4.660 0.002 0.000 0.284 92 W C 2.603 179.197 176.519 0.126 0.000 1.225 92 W CA 1.260 58.696 57.345 0.152 0.000 1.271 92 W CB -0.714 28.842 29.460 0.160 0.000 1.114 92 W HN 0.111 nan 8.180 nan 0.000 0.559 93 T N -0.261 114.478 114.554 0.309 0.000 2.708 93 T HA -0.316 4.035 4.350 0.001 0.000 0.266 93 T C 1.365 176.167 174.700 0.169 0.000 1.037 93 T CA 1.666 63.889 62.100 0.205 0.000 1.146 93 T CB -0.844 68.121 68.868 0.161 0.000 0.865 93 T HN 0.204 nan 8.240 nan 0.000 0.435 94 Y N 2.876 123.204 120.300 0.046 0.000 2.081 94 Y HA -0.263 4.287 4.550 0.001 0.000 0.280 94 Y C 2.273 178.182 175.900 0.015 0.000 1.163 94 Y CA 1.652 59.755 58.100 0.006 0.000 1.135 94 Y CB -0.519 37.916 38.460 -0.041 0.000 0.970 94 Y HN 0.108 nan 8.280 nan 0.000 0.498 95 N N 0.503 119.277 118.700 0.123 0.000 2.069 95 N HA -0.221 4.520 4.740 0.001 0.000 0.191 95 N C 1.970 177.499 175.510 0.032 0.000 1.031 95 N CA 1.709 54.791 53.050 0.054 0.000 0.852 95 N CB -0.940 37.625 38.487 0.131 0.000 1.018 95 N HN 0.566 nan 8.380 nan 0.000 0.423 96 A N 1.219 124.104 122.820 0.108 0.000 1.873 96 A HA -0.128 4.193 4.320 0.001 0.000 0.215 96 A C 2.124 179.706 177.584 -0.004 0.000 1.186 96 A CA 1.429 53.513 52.037 0.078 0.000 0.616 96 A CB -0.540 18.528 19.000 0.114 0.000 0.823 96 A HN 0.338 nan 8.150 nan 0.000 0.442 97 E N -0.802 119.376 120.200 -0.037 0.000 2.051 97 E HA -0.176 4.174 4.350 0.001 0.000 0.192 97 E C 1.982 178.500 176.600 -0.137 0.000 0.991 97 E CA 1.214 57.571 56.400 -0.071 0.000 0.799 97 E CB -0.256 29.410 29.700 -0.058 0.000 0.748 97 E HN 0.471 nan 8.360 nan 0.000 0.449 98 L N 1.065 122.126 121.223 -0.270 0.000 2.046 98 L HA -0.151 4.190 4.340 0.001 0.000 0.208 98 L C 2.216 178.988 176.870 -0.163 0.000 1.077 98 L CA 1.229 55.885 54.840 -0.306 0.000 0.747 98 L CB -0.468 41.234 42.059 -0.594 0.000 0.896 98 L HN 0.131 nan 8.230 nan 0.000 0.432 99 L N -1.124 120.027 121.223 -0.119 0.000 2.012 99 L HA -0.165 4.176 4.340 0.001 0.000 0.210 99 L C 2.417 179.261 176.870 -0.044 0.000 1.073 99 L CA 1.929 56.735 54.840 -0.057 0.000 0.748 99 L CB -0.874 41.176 42.059 -0.015 0.000 0.891 99 L HN 0.120 nan 8.230 nan 0.000 0.431 100 V N -0.379 119.512 119.914 -0.038 0.000 2.343 100 V HA -0.309 3.812 4.120 0.001 0.000 0.247 100 V C 2.615 178.691 176.094 -0.030 0.000 1.051 100 V CA 1.960 64.245 62.300 -0.026 0.000 1.036 100 V CB -0.530 31.284 31.823 -0.015 0.000 0.654 100 V HN 0.442 nan 8.190 nan 0.000 0.451 101 L N -1.273 119.923 121.223 -0.045 0.000 2.017 101 L HA -0.217 4.124 4.340 0.001 0.000 0.208 101 L C 2.559 179.409 176.870 -0.033 0.000 1.073 101 L CA 1.816 56.632 54.840 -0.039 0.000 0.745 101 L CB -0.454 41.573 42.059 -0.053 0.000 0.894 101 L HN 0.309 nan 8.230 nan 0.000 0.432 102 M N -0.974 118.601 119.600 -0.042 0.000 2.117 102 M HA -0.174 4.307 4.480 0.001 0.000 0.262 102 M C 2.206 178.492 176.300 -0.024 0.000 1.065 102 M CA 1.477 56.758 55.300 -0.032 0.000 1.114 102 M CB -0.347 32.230 32.600 -0.038 0.000 1.361 102 M HN 0.144 nan 8.290 nan 0.000 0.408 103 E N 0.379 120.561 120.200 -0.029 0.000 2.152 103 E HA -0.093 4.257 4.350 0.001 0.000 0.192 103 E C 1.652 178.240 176.600 -0.021 0.000 0.983 103 E CA 0.849 57.230 56.400 -0.032 0.000 0.818 103 E CB -0.559 29.118 29.700 -0.038 0.000 0.758 103 E HN 0.461 nan 8.360 nan 0.000 0.467 104 N N 1.297 119.990 118.700 -0.012 0.000 2.069 104 N HA -0.194 4.547 4.740 0.001 0.000 0.191 104 N C 1.791 177.309 175.510 0.012 0.000 1.031 104 N CA 1.171 54.222 53.050 0.002 0.000 0.852 104 N CB -0.347 38.140 38.487 0.000 0.000 1.018 104 N HN 0.324 nan 8.380 nan 0.000 0.423 105 E N 0.800 121.004 120.200 0.006 0.000 2.049 105 E HA -0.138 4.212 4.350 0.001 0.000 0.198 105 E C 1.937 178.559 176.600 0.036 0.000 1.007 105 E CA 1.202 57.612 56.400 0.017 0.000 0.809 105 E CB 0.123 29.827 29.700 0.007 0.000 0.749 105 E HN 0.294 nan 8.360 nan 0.000 0.450 106 R N -0.499 120.015 120.500 0.024 0.000 2.096 106 R HA -0.083 4.258 4.340 0.001 0.000 0.235 106 R C 2.464 178.795 176.300 0.051 0.000 1.127 106 R CA 1.598 57.719 56.100 0.035 0.000 0.968 106 R CB -0.496 29.797 30.300 -0.010 0.000 0.861 106 R HN 0.209 nan 8.270 nan 0.000 0.440 107 T N 1.930 116.499 114.554 0.024 0.000 2.746 107 T HA -0.069 4.282 4.350 0.001 0.000 0.267 107 T C 1.934 176.720 174.700 0.145 0.000 1.039 107 T CA 1.064 63.190 62.100 0.044 0.000 1.142 107 T CB -0.113 68.775 68.868 0.033 0.000 0.866 107 T HN 0.140 nan 8.240 nan 0.000 0.444 108 L N 0.721 122.021 121.223 0.129 0.000 2.093 108 L HA -0.081 4.260 4.340 0.001 0.000 0.208 108 L C 2.401 179.356 176.870 0.141 0.000 1.085 108 L CA 1.103 56.025 54.840 0.137 0.000 0.755 108 L CB -0.551 41.548 42.059 0.066 0.000 0.904 108 L HN 0.162 nan 8.230 nan 0.000 0.435 109 D N -0.316 120.175 120.400 0.152 0.000 2.183 109 D HA -0.166 4.475 4.640 0.001 0.000 0.203 109 D C 1.893 178.312 176.300 0.200 0.000 0.969 109 D CA 0.888 55.026 54.000 0.228 0.000 0.842 109 D CB -0.051 40.904 40.800 0.260 0.000 0.957 109 D HN 0.175 nan 8.370 nan 0.000 0.484 110 F N 1.873 121.790 119.950 -0.054 0.000 2.102 110 F HA -0.221 4.306 4.527 0.000 0.000 0.298 110 F C 2.368 178.017 175.800 -0.251 0.000 1.105 110 F CA 1.612 59.492 58.000 -0.200 0.000 1.239 110 F CB -0.319 38.532 39.000 -0.249 0.000 0.991 110 F HN 0.050 nan 8.300 nan 0.000 0.474 111 H N -0.716 118.239 119.070 -0.191 0.000 2.387 111 H HA -0.152 4.405 4.556 0.000 0.000 0.299 111 H C 1.902 177.030 175.328 -0.333 0.000 1.090 111 H CA 1.689 57.569 56.048 -0.279 0.000 1.332 111 H CB -0.616 29.055 29.762 -0.151 0.000 1.386 111 H HN 0.327 nan 8.280 nan 0.000 0.516 112 D N 0.180 120.533 120.400 -0.078 0.000 2.097 112 D HA -0.133 4.508 4.640 0.001 0.000 0.195 112 D C 2.444 178.616 176.300 -0.214 0.000 0.989 112 D CA 1.378 55.334 54.000 -0.073 0.000 0.827 112 D CB -0.130 40.738 40.800 0.113 0.000 0.966 112 D HN 0.167 nan 8.370 nan 0.000 0.456 113 S N -0.416 114.993 115.700 -0.485 0.000 2.370 113 S HA -0.175 4.295 4.470 0.001 0.000 0.226 113 S C 1.798 176.037 174.600 -0.602 0.000 1.033 113 S CA 1.424 59.070 58.200 -0.923 0.000 1.011 113 S CB -0.327 62.070 63.200 -1.338 0.000 0.852 113 S HN 0.222 nan 8.310 nan 0.000 0.457 114 N N 1.021 119.319 118.700 -0.670 0.000 2.142 114 N HA -0.041 4.700 4.740 0.001 0.000 0.186 114 N C 1.810 176.898 175.510 -0.703 0.000 1.023 114 N CA 1.418 54.023 53.050 -0.740 0.000 0.852 114 N CB -0.918 36.953 38.487 -1.027 0.000 0.998 114 N HN 0.306 nan 8.380 nan 0.000 0.424 115 V N 1.636 121.137 119.914 -0.688 0.000 2.295 115 V HA -0.213 3.908 4.120 0.001 0.000 0.246 115 V C 2.461 178.443 176.094 -0.186 0.000 1.049 115 V CA 1.548 63.583 62.300 -0.443 0.000 1.024 115 V CB -0.474 31.136 31.823 -0.354 0.000 0.648 115 V HN 0.353 nan 8.190 nan 0.000 0.447 116 K N 0.139 120.459 120.400 -0.133 0.000 2.063 116 K HA -0.230 4.090 4.320 0.001 0.000 0.208 116 K C 2.005 178.661 176.600 0.093 0.000 1.048 116 K CA 1.891 58.220 56.287 0.070 0.000 0.928 116 K CB -0.185 32.382 32.500 0.112 0.000 0.713 116 K HN 0.434 nan 8.250 nan 0.000 0.442 117 N N 1.146 119.812 118.700 -0.057 0.000 2.188 117 N HA -0.161 4.580 4.740 0.001 0.000 0.184 117 N C 1.694 177.211 175.510 0.011 0.000 1.018 117 N CA 0.803 53.833 53.050 -0.033 0.000 0.858 117 N CB -0.321 38.097 38.487 -0.113 0.000 0.989 117 N HN 0.161 nan 8.380 nan 0.000 0.426 118 L N 0.131 121.342 121.223 -0.021 0.000 2.017 118 L HA -0.122 4.218 4.340 0.001 0.000 0.208 118 L C 2.145 179.093 176.870 0.131 0.000 1.073 118 L CA 1.490 56.347 54.840 0.029 0.000 0.745 118 L CB -1.014 41.020 42.059 -0.041 0.000 0.894 118 L HN 0.142 nan 8.230 nan 0.000 0.432 119 Y N 0.489 120.836 120.300 0.079 0.000 2.114 119 Y HA -0.307 4.243 4.550 0.001 0.000 0.282 119 Y C 2.292 178.328 175.900 0.226 0.000 1.165 119 Y CA 2.303 60.535 58.100 0.221 0.000 1.148 119 Y CB -0.353 38.278 38.460 0.284 0.000 0.972 119 Y HN 0.321 nan 8.280 nan 0.000 0.504 120 D N -0.025 120.500 120.400 0.208 0.000 2.144 120 D HA -0.166 4.475 4.640 0.001 0.000 0.200 120 D C 2.087 178.379 176.300 -0.013 0.000 0.978 120 D CA 1.247 55.298 54.000 0.086 0.000 0.833 120 D CB -0.262 40.615 40.800 0.128 0.000 0.961 120 D HN 0.391 nan 8.370 nan 0.000 0.470 121 K N 0.688 121.094 120.400 0.009 0.000 2.032 121 K HA -0.121 4.200 4.320 0.001 0.000 0.209 121 K C 2.021 178.582 176.600 -0.065 0.000 1.048 121 K CA 0.922 57.205 56.287 -0.007 0.000 0.927 121 K CB 0.015 32.535 32.500 0.034 0.000 0.712 121 K HN -0.088 nan 8.250 nan 0.000 0.441 122 V N 1.303 121.162 119.914 -0.092 0.000 2.261 122 V HA -0.248 3.873 4.120 0.001 0.000 0.246 122 V C 2.530 178.302 176.094 -0.538 0.000 1.047 122 V CA 2.100 64.255 62.300 -0.242 0.000 1.015 122 V CB -0.638 31.099 31.823 -0.144 0.000 0.642 122 V HN 0.424 nan 8.190 nan 0.000 0.446 123 R N -0.171 119.975 120.500 -0.590 0.000 2.113 123 R HA -0.235 4.105 4.340 0.001 0.000 0.244 123 R C 2.248 178.363 176.300 -0.309 0.000 1.142 123 R CA 2.332 58.109 56.100 -0.539 0.000 0.953 123 R CB -0.296 29.872 30.300 -0.219 0.000 0.860 123 R HN 0.433 nan 8.270 nan 0.000 0.438 124 M N -0.178 119.309 119.600 -0.188 0.000 2.476 124 M HA -0.127 4.354 4.480 0.001 0.000 0.262 124 M C 2.292 178.522 176.300 -0.117 0.000 1.079 124 M CA 1.318 56.547 55.300 -0.119 0.000 1.104 124 M CB 0.024 32.584 32.600 -0.065 0.000 1.409 124 M HN 0.333 nan 8.290 nan 0.000 0.467 125 Q N 0.872 120.593 119.800 -0.132 0.000 2.165 125 Q HA -0.010 4.331 4.340 0.001 0.000 0.197 125 Q C 1.889 177.878 176.000 -0.018 0.000 0.952 125 Q CA 0.793 56.569 55.803 -0.045 0.000 0.848 125 Q CB 0.234 28.965 28.738 -0.013 0.000 0.931 125 Q HN 0.495 nan 8.270 nan 0.000 0.470 126 L N -0.006 121.067 121.223 -0.250 0.000 2.109 126 L HA -0.008 4.333 4.340 0.001 0.000 0.207 126 L C 1.024 177.887 176.870 -0.011 0.000 1.086 126 L CA 0.612 55.273 54.840 -0.299 0.000 0.760 126 L CB -0.402 41.243 42.059 -0.690 0.000 0.910 126 L HN 0.235 nan 8.230 nan 0.000 0.437 127 R N 0.354 120.788 120.500 -0.109 0.000 3.835 127 R HA -0.270 4.071 4.340 0.001 0.000 0.455 127 R C 0.684 177.038 176.300 0.090 0.000 0.241 127 R CA 1.605 57.672 56.100 -0.055 0.000 1.439 127 R CB -1.423 28.731 30.300 -0.242 0.000 0.987 127 R HN 0.454 nan 8.270 nan 0.000 0.570 128 D N 0.651 121.179 120.400 0.214 0.000 2.325 128 D HA 0.034 4.675 4.640 0.001 0.000 0.225 128 D C 0.517 177.050 176.300 0.389 0.000 1.096 128 D CA 0.161 54.322 54.000 0.267 0.000 0.844 128 D CB -0.333 40.586 40.800 0.199 0.000 0.925 128 D HN 0.250 nan 8.370 nan 0.000 0.513 129 N N 0.145 119.121 118.700 0.459 0.000 2.515 129 N HA 0.017 4.757 4.740 0.001 0.000 0.185 129 N C 0.430 176.161 175.510 0.369 0.000 1.109 129 N CA 0.401 53.745 53.050 0.489 0.000 0.903 129 N CB 0.682 39.526 38.487 0.596 0.000 0.969 129 N HN 0.386 nan 8.380 nan 0.000 0.450 130 V N -3.258 116.747 119.914 0.152 0.000 3.102 130 V HA 0.522 4.643 4.120 0.001 0.000 0.312 130 V C -0.375 175.670 176.094 -0.082 0.000 1.135 130 V CA -1.232 60.960 62.300 -0.181 0.000 1.022 130 V CB 2.521 34.076 31.823 -0.446 0.000 1.056 130 V HN -0.261 nan 8.190 nan 0.000 0.436 131 K N 1.405 121.631 120.400 -0.289 0.000 2.183 131 K HA 0.409 4.729 4.320 0.001 0.000 0.274 131 K C -0.528 176.057 176.600 -0.025 0.000 1.009 131 K CA -0.318 55.895 56.287 -0.122 0.000 0.888 131 K CB 1.877 34.244 32.500 -0.220 0.000 1.078 131 K HN 0.920 nan 8.250 nan 0.000 0.459 132 E N 4.479 124.700 120.200 0.036 0.000 2.052 132 E HA 0.043 4.394 4.350 0.001 0.000 0.283 132 E C 0.610 177.173 176.600 -0.061 0.000 1.071 132 E CA -0.141 56.251 56.400 -0.014 0.000 0.851 132 E CB 0.373 30.108 29.700 0.058 0.000 1.066 132 E HN 0.539 nan 8.360 nan 0.000 0.396 133 L N 3.624 124.783 121.223 -0.106 0.000 2.156 133 L HA 0.050 4.390 4.340 0.001 0.000 0.208 133 L C 1.558 178.400 176.870 -0.047 0.000 1.095 133 L CA 0.996 55.798 54.840 -0.063 0.000 0.770 133 L CB -0.240 41.786 42.059 -0.055 0.000 0.914 133 L HN 0.937 nan 8.230 nan 0.000 0.439 134 G N 0.412 109.175 108.800 -0.063 0.000 2.184 134 G HA2 -0.236 3.725 3.960 0.001 0.000 0.206 134 G HA3 -0.236 3.725 3.960 0.001 0.000 0.206 134 G C 0.287 175.207 174.900 0.034 0.000 0.995 134 G CA 0.309 45.375 45.100 -0.056 0.000 0.651 134 G HN 0.496 nan 8.290 nan 0.000 0.511 135 N N -0.100 118.630 118.700 0.050 0.000 2.238 135 N HA 0.453 5.193 4.740 0.001 0.000 0.235 135 N C 1.427 176.976 175.510 0.064 0.000 1.209 135 N CA 0.587 53.682 53.050 0.075 0.000 0.879 135 N CB 0.301 38.809 38.487 0.035 0.000 1.136 135 N HN 1.533 nan 8.380 nan 0.000 0.517 136 G N -0.617 108.251 108.800 0.113 0.000 2.194 136 G HA2 -0.250 3.711 3.960 0.001 0.000 0.236 136 G HA3 -0.250 3.711 3.960 0.001 0.000 0.236 136 G C -0.146 174.832 174.900 0.129 0.000 0.987 136 G CA 0.160 45.333 45.100 0.122 0.000 0.635 136 G HN 0.471 nan 8.290 nan 0.000 0.520 137 C N 0.553 119.832 119.300 -0.035 0.000 2.391 137 C HA 0.822 5.282 4.460 0.001 0.000 0.339 137 C C -0.101 174.648 174.990 -0.402 0.000 1.205 137 C CA -0.777 58.194 59.018 -0.079 0.000 1.937 137 C CB 0.326 28.088 27.740 0.037 0.000 2.341 137 C HN 0.294 nan 8.230 nan 0.000 0.516 138 F N 1.346 121.304 119.950 0.015 0.000 2.467 138 F HA 0.428 4.955 4.527 0.001 0.000 0.336 138 F C 0.291 175.942 175.800 -0.248 0.000 1.123 138 F CA -0.474 57.415 58.000 -0.185 0.000 0.964 138 F CB 0.914 39.697 39.000 -0.362 0.000 1.136 138 F HN 0.560 nan 8.300 nan 0.000 0.447 139 E N 4.058 124.187 120.200 -0.118 0.000 2.134 139 E HA 0.339 4.690 4.350 0.001 0.000 0.278 139 E C -1.242 175.174 176.600 -0.307 0.000 0.959 139 E CA -0.583 55.737 56.400 -0.133 0.000 0.783 139 E CB 0.779 30.405 29.700 -0.124 0.000 1.095 139 E HN 0.449 nan 8.360 nan 0.000 0.399 140 F N 3.131 122.937 119.950 -0.241 0.000 2.471 140 F HA 0.076 4.603 4.527 0.001 0.000 0.353 140 F C 0.614 176.230 175.800 -0.306 0.000 1.113 140 F CA -0.170 57.620 58.000 -0.350 0.000 1.262 140 F CB 0.461 39.131 39.000 -0.550 0.000 1.146 140 F HN 0.622 nan 8.300 nan 0.000 0.578 141 Y N 0.522 120.859 120.300 0.061 0.000 2.471 141 Y HA 0.054 4.604 4.550 0.001 0.000 0.286 141 Y C 0.337 176.345 175.900 0.181 0.000 1.188 141 Y CA -0.080 58.088 58.100 0.115 0.000 1.286 141 Y CB -1.070 37.474 38.460 0.140 0.000 1.072 141 Y HN 0.546 nan 8.280 nan 0.000 0.517 142 H N -3.331 115.916 119.070 0.295 0.000 2.977 142 H HA 0.521 5.078 4.556 0.001 0.000 0.350 142 H C -0.993 174.377 175.328 0.070 0.000 1.238 142 H CA -1.722 54.438 56.048 0.187 0.000 1.124 142 H CB 0.751 30.639 29.762 0.211 0.000 1.866 142 H HN -0.247 nan 8.280 nan 0.000 0.550 143 K N 0.639 121.164 120.400 0.208 0.000 2.339 143 K HA 0.351 4.672 4.320 0.001 0.000 0.286 143 K C -1.013 175.610 176.600 0.038 0.000 1.050 143 K CA -0.423 55.900 56.287 0.060 0.000 0.956 143 K CB 0.861 33.406 32.500 0.075 0.000 0.990 143 K HN 0.567 nan 8.250 nan 0.000 0.475 144 c N 5.376 123.820 118.600 -0.260 0.000 2.521 144 c HA 0.159 4.729 4.570 0.001 0.000 0.291 144 c C -0.181 173.747 174.090 -0.271 0.000 1.074 144 c CA -0.978 55.099 56.329 -0.420 0.000 1.495 144 c CB -1.303 40.491 42.510 -1.193 0.000 1.862 144 c HN 0.939 nan 8.230 nan 0.000 0.418 145 D N 2.641 122.969 120.400 -0.119 0.000 2.346 145 D HA 0.057 4.698 4.640 0.001 0.000 0.249 145 D C 0.920 177.152 176.300 -0.114 0.000 1.308 145 D CA 0.026 53.978 54.000 -0.080 0.000 0.987 145 D CB 0.624 41.408 40.800 -0.027 0.000 1.114 145 D HN 0.392 nan 8.370 nan 0.000 0.529 146 D N -0.670 119.667 120.400 -0.106 0.000 2.123 146 D HA -0.156 4.484 4.640 0.001 0.000 0.196 146 D C 1.826 178.041 176.300 -0.141 0.000 0.992 146 D CA 1.163 55.062 54.000 -0.170 0.000 0.833 146 D CB -0.041 40.678 40.800 -0.135 0.000 0.954 146 D HN 0.474 nan 8.370 nan 0.000 0.455 147 E N 0.235 120.390 120.200 -0.076 0.000 2.077 147 E HA -0.160 4.191 4.350 0.001 0.000 0.193 147 E C 2.428 179.016 176.600 -0.019 0.000 0.989 147 E CA 0.529 56.904 56.400 -0.041 0.000 0.800 147 E CB -0.903 28.790 29.700 -0.012 0.000 0.746 147 E HN 0.341 nan 8.360 nan 0.000 0.452 148 c N 1.291 119.887 118.600 -0.007 0.000 2.432 148 c HA -0.121 4.449 4.570 0.001 0.000 0.277 148 c C 2.707 176.782 174.090 -0.026 0.000 1.249 148 c CA 0.720 57.067 56.329 0.030 0.000 1.725 148 c CB -0.799 41.686 42.510 -0.042 0.000 2.028 148 c HN 0.321 nan 8.230 nan 0.000 0.477 149 M N 1.464 120.978 119.600 -0.143 0.000 2.108 149 M HA -0.106 4.375 4.480 0.001 0.000 0.261 149 M C 1.866 178.064 176.300 -0.169 0.000 1.066 149 M CA 1.612 56.803 55.300 -0.180 0.000 1.107 149 M CB -1.773 30.646 32.600 -0.301 0.000 1.356 149 M HN 0.515 nan 8.290 nan 0.000 0.406 150 N N 0.762 119.367 118.700 -0.158 0.000 2.149 150 N HA -0.124 4.617 4.740 0.001 0.000 0.188 150 N C 1.827 177.294 175.510 -0.072 0.000 1.019 150 N CA 1.913 54.885 53.050 -0.130 0.000 0.857 150 N CB -0.505 37.923 38.487 -0.099 0.000 0.997 150 N HN 0.490 nan 8.380 nan 0.000 0.426 151 S N 0.208 115.905 115.700 -0.005 0.000 2.382 151 S HA -0.061 4.410 4.470 0.001 0.000 0.228 151 S C 2.189 176.839 174.600 0.082 0.000 1.027 151 S CA 1.041 59.278 58.200 0.061 0.000 0.991 151 S CB -0.700 62.575 63.200 0.126 0.000 0.823 151 S HN 0.048 nan 8.310 nan 0.000 0.469 152 V N 2.439 122.391 119.914 0.064 0.000 2.307 152 V HA -0.136 3.984 4.120 0.001 0.000 0.245 152 V C 2.650 178.682 176.094 -0.104 0.000 1.045 152 V CA 2.051 64.358 62.300 0.012 0.000 1.024 152 V CB -0.737 31.070 31.823 -0.026 0.000 0.651 152 V HN 0.506 nan 8.190 nan 0.000 0.449 153 K N 1.469 121.700 120.400 -0.282 0.000 2.209 153 K HA -0.125 4.196 4.320 0.001 0.000 0.204 153 K C 1.240 177.773 176.600 -0.112 0.000 1.048 153 K CA 1.490 57.471 56.287 -0.511 0.000 0.940 153 K CB -0.252 31.862 32.500 -0.643 0.000 0.729 153 K HN 0.673 nan 8.250 nan 0.000 0.451 154 N N -0.558 118.119 118.700 -0.039 0.000 2.275 154 N HA 0.062 4.802 4.740 0.001 0.000 0.236 154 N C 0.368 175.909 175.510 0.051 0.000 1.154 154 N CA 0.337 53.404 53.050 0.029 0.000 0.866 154 N CB 0.614 39.113 38.487 0.020 0.000 1.093 154 N HN 0.122 nan 8.380 nan 0.000 0.515 155 G N 0.524 109.360 108.800 0.060 0.000 2.273 155 G HA2 -0.283 3.678 3.960 0.001 0.000 0.280 155 G HA3 -0.283 3.678 3.960 0.001 0.000 0.280 155 G C 0.310 175.262 174.900 0.086 0.000 1.047 155 G CA 0.837 45.984 45.100 0.078 0.000 0.869 155 G HN 0.806 nan 8.290 nan 0.000 0.502 156 T N -3.310 111.304 114.554 0.100 0.000 3.380 156 T HA 0.420 4.771 4.350 0.001 0.000 0.289 156 T C 0.293 175.080 174.700 0.144 0.000 1.012 156 T CA -0.343 61.815 62.100 0.097 0.000 0.944 156 T CB 0.152 69.055 68.868 0.058 0.000 1.172 156 T HN 0.817 nan 8.240 nan 0.000 0.502 157 Y N 2.125 122.467 120.300 0.071 0.000 2.526 157 Y HA 0.364 4.915 4.550 0.001 0.000 0.330 157 Y C -0.253 175.740 175.900 0.154 0.000 1.156 157 Y CA -0.414 57.761 58.100 0.124 0.000 1.419 157 Y CB 0.515 39.057 38.460 0.136 0.000 1.250 157 Y HN 0.123 nan 8.280 nan 0.000 0.540 158 D N 6.130 126.263 120.400 -0.446 0.000 2.522 158 D HA 0.017 4.657 4.640 0.001 0.000 0.218 158 D C 0.480 176.457 176.300 -0.538 0.000 1.149 158 D CA 0.156 53.935 54.000 -0.369 0.000 0.981 158 D CB -0.317 40.310 40.800 -0.288 0.000 1.041 158 D HN 0.687 nan 8.370 nan 0.000 0.518 159 Y N 4.324 124.408 120.300 -0.359 0.000 2.053 159 Y HA -0.172 4.378 4.550 0.001 0.000 0.277 159 Y C -1.012 174.855 175.900 -0.055 0.000 1.159 159 Y CA 1.697 59.763 58.100 -0.057 0.000 1.125 159 Y CB -1.062 37.480 38.460 0.135 0.000 0.969 159 Y HN 0.318 nan 8.280 nan 0.000 0.492 160 P HA -0.209 nan 4.420 nan 0.000 0.216 160 P C 1.286 178.408 177.300 -0.297 0.000 1.150 160 P CA 2.405 65.383 63.100 -0.203 0.000 0.837 160 P CB -0.184 31.474 31.700 -0.069 0.000 0.786 161 K N -1.048 119.134 120.400 -0.364 0.000 2.063 161 K HA -0.185 4.136 4.320 0.001 0.000 0.208 161 K C 1.300 177.508 176.600 -0.653 0.000 1.048 161 K CA 1.596 57.558 56.287 -0.541 0.000 0.928 161 K CB -0.351 31.711 32.500 -0.731 0.000 0.713 161 K HN 0.153 nan 8.250 nan 0.000 0.442 162 Y N 0.182 120.249 120.300 -0.389 0.000 2.449 162 Y HA 0.131 4.682 4.550 0.001 0.000 0.254 162 Y C 1.879 177.617 175.900 -0.271 0.000 1.140 162 Y CA 0.099 57.959 58.100 -0.399 0.000 1.272 162 Y CB 0.182 38.192 38.460 -0.750 0.000 1.114 162 Y HN 0.227 nan 8.280 nan 0.000 0.525 163 E N 1.335 121.374 120.200 -0.268 0.000 2.065 163 E HA -0.307 4.043 4.350 0.001 0.000 0.201 163 E C 1.354 177.878 176.600 -0.128 0.000 1.016 163 E CA 2.228 58.431 56.400 -0.329 0.000 0.818 163 E CB 0.176 29.599 29.700 -0.461 0.000 0.749 163 E HN 0.441 nan 8.360 nan 0.000 0.453 164 E N 0.444 120.582 120.200 -0.104 0.000 2.047 164 E HA -0.177 4.173 4.350 0.001 0.000 0.191 164 E C 1.919 178.513 176.600 -0.009 0.000 0.987 164 E CA 1.312 57.679 56.400 -0.054 0.000 0.799 164 E CB -0.140 29.524 29.700 -0.060 0.000 0.752 164 E HN 0.361 nan 8.360 nan 0.000 0.449 165 E N 0.076 120.287 120.200 0.018 0.000 2.110 165 E HA -0.175 4.176 4.350 0.001 0.000 0.193 165 E C 1.761 178.441 176.600 0.133 0.000 0.988 165 E CA 1.313 57.764 56.400 0.085 0.000 0.804 165 E CB 0.074 29.854 29.700 0.134 0.000 0.745 165 E HN 0.109 nan 8.360 nan 0.000 0.458 166 S N 0.928 116.723 115.700 0.159 0.000 2.345 166 S HA -0.174 4.296 4.470 0.001 0.000 0.219 166 S C 1.818 176.415 174.600 -0.006 0.000 1.031 166 S CA 1.554 59.871 58.200 0.195 0.000 0.984 166 S CB -0.221 63.160 63.200 0.301 0.000 0.874 166 S HN 0.371 nan 8.310 nan 0.000 0.451 167 K N 1.616 122.000 120.400 -0.026 0.000 2.103 167 K HA -0.066 4.255 4.320 0.001 0.000 0.207 167 K C 1.926 178.485 176.600 -0.070 0.000 1.048 167 K CA 1.349 57.594 56.287 -0.070 0.000 0.930 167 K CB -0.594 31.885 32.500 -0.035 0.000 0.716 167 K HN 0.254 nan 8.250 nan 0.000 0.444 168 L N 1.234 122.441 121.223 -0.026 0.000 2.027 168 L HA -0.147 4.193 4.340 0.001 0.000 0.206 168 L C 2.345 179.211 176.870 -0.007 0.000 1.074 168 L CA 1.178 56.012 54.840 -0.010 0.000 0.745 168 L CB -0.615 41.451 42.059 0.012 0.000 0.898 168 L HN 0.347 nan 8.230 nan 0.000 0.433 169 N N 0.009 118.720 118.700 0.017 0.000 2.142 169 N HA -0.198 4.542 4.740 0.001 0.000 0.186 169 N C 1.928 177.422 175.510 -0.028 0.000 1.023 169 N CA 1.133 54.219 53.050 0.059 0.000 0.852 169 N CB -0.245 38.352 38.487 0.183 0.000 0.998 169 N HN 0.271 nan 8.380 nan 0.000 0.424 170 R N 0.890 121.213 120.500 -0.295 0.000 2.115 170 R HA 0.018 4.359 4.340 0.001 0.000 0.230 170 R C 0.025 176.187 176.300 -0.228 0.000 1.111 170 R CA 0.980 56.715 56.100 -0.608 0.000 0.976 170 R CB 0.063 29.749 30.300 -1.023 0.000 0.870 170 R HN 0.102 nan 8.270 nan 0.000 0.445 171 N N 1.442 120.062 118.700 -0.134 0.000 2.466 171 N HA 0.018 4.759 4.740 0.001 0.000 0.251 171 N C -1.036 174.460 175.510 -0.024 0.000 1.164 171 N CA 0.178 53.189 53.050 -0.064 0.000 0.888 171 N CB 0.411 38.867 38.487 -0.051 0.000 1.177 171 N HN 0.497 nan 8.380 nan 0.000 0.498 172 E N 0.000 120.196 120.200 -0.007 0.000 2.725 172 E HA 0.000 4.351 4.350 0.001 0.000 0.291 172 E CA 0.000 56.409 56.400 0.015 0.000 0.976 172 E CB 0.000 29.712 29.700 0.019 0.000 0.812 172 E HN 0.000 nan 8.360 nan 0.000 0.440