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 3m5i_1_B DATA FIRST_RESID 1 DATA SEQUENCE GLFGAIAGFI ENGWEGLING WYGFRHQNAQ GEGTAADYKS TQSAIDQITG DATA SEQUENCE KLNRLIGKTN QQFELIDNEF NEIEQQIGNV INWTRDAMTE IWSYNAELLV DATA SEQUENCE AMENQHTIDL ADSEMSKLYE RVKKQLRENA EEDGTGCFEI FHKcDDQcME DATA SEQUENCE SIRNNTYDHT QYRTESLQNR IQIDS 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 4.013 3.960 0.088 0.000 0.244 1 G C 0.000 174.870 174.900 -0.050 0.000 0.946 1 G CA 0.000 45.080 45.100 -0.033 0.000 0.502 2 L N -0.608 120.573 121.223 -0.069 0.000 2.056 2 L HA 0.147 4.540 4.340 0.088 0.000 0.207 2 L C 2.115 178.783 176.870 -0.336 0.000 1.078 2 L CA 1.257 55.954 54.840 -0.238 0.000 0.749 2 L CB -0.204 41.625 42.059 -0.383 0.000 0.901 2 L HN 0.307 nan 8.230 nan 0.000 0.433 3 F N -0.317 119.610 119.950 -0.038 0.000 2.797 3 F HA 0.167 4.725 4.527 0.051 0.000 0.302 3 F C 1.823 177.609 175.800 -0.023 0.000 1.130 3 F CA 0.594 58.578 58.000 -0.026 0.000 1.387 3 F CB -0.324 38.654 39.000 -0.038 0.000 1.107 3 F HN 0.175 nan 8.300 nan 0.000 0.577 4 G N 0.362 109.189 108.800 0.046 0.000 2.180 4 G HA2 -0.372 3.641 3.960 0.088 0.000 0.263 4 G HA3 -0.372 3.641 3.960 0.088 0.000 0.263 4 G C 1.194 175.984 174.900 -0.184 0.000 0.989 4 G CA 0.559 45.661 45.100 0.004 0.000 0.692 4 G HN 0.565 nan 8.290 nan 0.000 0.526 5 A N -0.365 122.244 122.820 -0.352 0.000 1.864 5 A HA 0.612 4.985 4.320 0.088 0.000 0.213 5 A C 1.261 178.418 177.584 -0.712 0.000 1.266 5 A CA 0.927 52.374 52.037 -0.983 0.000 0.612 5 A CB 0.008 18.638 19.000 -0.616 0.000 0.940 5 A HN 0.739 nan 8.150 nan 0.000 0.463 6 I N -0.184 120.159 120.570 -0.379 0.000 2.533 6 I HA 0.312 4.534 4.170 0.088 0.000 0.284 6 I C 1.254 177.239 176.117 -0.220 0.000 1.109 6 I CA 0.548 61.682 61.300 -0.277 0.000 1.412 6 I CB 0.802 38.696 38.000 -0.176 0.000 1.396 6 I HN 0.615 nan 8.210 nan 0.000 0.543 7 A N 4.245 126.940 122.820 -0.209 0.000 2.847 7 A HA -0.174 4.198 4.320 0.088 0.000 0.263 7 A C 0.956 178.455 177.584 -0.141 0.000 1.391 7 A CA 1.192 53.139 52.037 -0.151 0.000 0.866 7 A CB -2.138 16.794 19.000 -0.113 0.000 1.057 7 A HN 1.029 nan 8.150 nan 0.000 0.673 8 G N -1.232 107.445 108.800 -0.204 0.000 3.069 8 G HA2 0.500 4.512 3.960 0.088 0.000 0.205 8 G HA3 0.500 4.512 3.960 0.088 0.000 0.205 8 G C 0.753 175.570 174.900 -0.139 0.000 1.771 8 G CA 0.298 45.308 45.100 -0.150 0.000 0.739 8 G HN 1.025 nan 8.290 nan 0.000 0.784 9 F N 0.912 120.789 119.950 -0.120 0.000 2.259 9 F HA 0.372 4.962 4.527 0.105 0.000 0.298 9 F C 1.053 176.777 175.800 -0.128 0.000 1.088 9 F CA -0.342 57.580 58.000 -0.130 0.000 1.358 9 F CB -0.400 38.499 39.000 -0.168 0.000 1.040 9 F HN -0.148 nan 8.300 nan 0.000 0.505 10 I N 2.874 123.139 120.570 -0.508 0.000 2.483 10 I HA 0.003 4.225 4.170 0.088 0.000 0.291 10 I C 1.488 177.483 176.117 -0.204 0.000 1.112 10 I CA 0.141 61.258 61.300 -0.306 0.000 1.350 10 I CB 0.187 37.921 38.000 -0.443 0.000 1.419 10 I HN 0.265 nan 8.210 nan 0.000 0.523 11 E N 6.284 126.429 120.200 -0.091 0.000 2.068 11 E HA -0.239 4.163 4.350 0.088 0.000 0.207 11 E C 0.278 176.821 176.600 -0.095 0.000 1.032 11 E CA 2.036 58.398 56.400 -0.062 0.000 0.839 11 E CB 0.265 29.960 29.700 -0.008 0.000 0.758 11 E HN 0.902 nan 8.360 nan 0.000 0.457 12 N N -2.246 116.386 118.700 -0.115 0.000 2.934 12 N HA 0.378 5.171 4.740 0.088 0.000 0.253 12 N C -0.488 174.871 175.510 -0.253 0.000 1.466 12 N CA -0.349 52.618 53.050 -0.138 0.000 0.858 12 N CB 0.690 39.141 38.487 -0.061 0.000 1.459 12 N HN 0.096 nan 8.380 nan 0.000 0.532 13 G N -1.492 107.165 108.800 -0.239 0.000 2.537 13 G HA2 0.414 4.426 3.960 0.088 0.000 0.273 13 G HA3 0.414 4.426 3.960 0.088 0.000 0.273 13 G C -1.023 173.787 174.900 -0.150 0.000 1.189 13 G CA -0.648 44.257 45.100 -0.326 0.000 0.881 13 G HN 0.391 nan 8.290 nan 0.000 0.535 14 W N 0.809 122.078 121.300 -0.051 0.000 2.308 14 W HA 0.366 5.080 4.660 0.090 0.000 0.311 14 W C 0.849 177.342 176.519 -0.042 0.000 1.088 14 W CA -1.009 56.315 57.345 -0.035 0.000 1.309 14 W CB 0.567 30.018 29.460 -0.015 0.000 1.229 14 W HN 0.784 nan 8.180 nan 0.000 0.427 15 E N 1.826 122.126 120.200 0.167 0.000 2.265 15 E HA -0.087 4.316 4.350 0.088 0.000 0.196 15 E C 1.679 178.324 176.600 0.075 0.000 0.996 15 E CA 0.820 57.267 56.400 0.077 0.000 0.832 15 E CB 0.195 29.922 29.700 0.045 0.000 0.756 15 E HN 0.527 nan 8.360 nan 0.000 0.491 16 G N 0.841 109.701 108.800 0.099 0.000 3.959 16 G HA2 0.208 4.220 3.960 0.088 0.000 0.298 16 G HA3 0.208 4.220 3.960 0.088 0.000 0.298 16 G C -0.143 174.810 174.900 0.089 0.000 1.211 16 G CA -0.348 44.790 45.100 0.064 0.000 1.001 16 G HN 0.008 nan 8.290 nan 0.000 0.561 17 L N 1.528 122.840 121.223 0.148 0.000 2.719 17 L HA 0.452 4.845 4.340 0.088 0.000 0.236 17 L C 1.349 178.294 176.870 0.124 0.000 1.221 17 L CA -0.700 54.247 54.840 0.177 0.000 1.048 17 L CB -0.173 42.082 42.059 0.327 0.000 1.364 17 L HN 0.300 nan 8.230 nan 0.000 0.447 18 I N -1.780 118.846 120.570 0.093 0.000 3.251 18 I HA 0.045 4.267 4.170 0.088 0.000 0.277 18 I C 1.375 177.552 176.117 0.100 0.000 1.268 18 I CA 0.394 61.743 61.300 0.081 0.000 1.449 18 I CB -0.474 37.561 38.000 0.058 0.000 1.083 18 I HN 0.401 nan 8.210 nan 0.000 0.464 19 N N 2.492 121.260 118.700 0.113 0.000 2.443 19 N HA 0.028 4.820 4.740 0.088 0.000 0.184 19 N C 0.820 176.423 175.510 0.154 0.000 1.037 19 N CA 1.210 54.336 53.050 0.126 0.000 0.896 19 N CB -0.390 38.173 38.487 0.127 0.000 0.959 19 N HN 0.592 nan 8.380 nan 0.000 0.442 20 G N -1.771 107.134 108.800 0.175 0.000 2.364 20 G HA2 0.244 4.257 3.960 0.088 0.000 0.286 20 G HA3 0.244 4.257 3.960 0.088 0.000 0.286 20 G C -1.036 174.023 174.900 0.265 0.000 1.241 20 G CA -0.470 44.757 45.100 0.212 0.000 0.887 20 G HN 0.062 nan 8.290 nan 0.000 0.484 21 W N -0.184 121.042 121.300 -0.124 0.000 2.783 21 W HA 0.438 5.148 4.660 0.083 0.000 0.287 21 W C 0.398 176.639 176.519 -0.462 0.000 1.085 21 W CA 0.526 57.648 57.345 -0.373 0.000 1.646 21 W CB -0.322 28.782 29.460 -0.593 0.000 1.135 21 W HN 0.317 nan 8.180 nan 0.000 0.548 22 Y N -0.110 120.316 120.300 0.209 0.000 2.377 22 Y HA 0.639 5.249 4.550 0.100 0.000 0.339 22 Y C 0.777 176.704 175.900 0.044 0.000 1.011 22 Y CA -0.651 57.474 58.100 0.042 0.000 1.093 22 Y CB 1.354 39.813 38.460 -0.002 0.000 1.201 22 Y HN -0.126 nan 8.280 nan 0.000 0.455 23 G N 1.523 110.424 108.800 0.167 0.000 2.949 23 G HA2 0.719 4.731 3.960 0.088 0.000 0.285 23 G HA3 0.719 4.731 3.960 0.088 0.000 0.285 23 G C -1.990 172.985 174.900 0.126 0.000 1.395 23 G CA -0.810 44.440 45.100 0.251 0.000 0.901 23 G HN 0.349 nan 8.290 nan 0.000 0.519 24 F N -0.872 119.344 119.950 0.443 0.000 2.556 24 F HA 0.801 5.381 4.527 0.088 0.000 0.327 24 F C 0.479 176.394 175.800 0.191 0.000 1.059 24 F CA -0.896 57.321 58.000 0.362 0.000 0.953 24 F CB 2.636 41.773 39.000 0.227 0.000 1.227 24 F HN 0.377 nan 8.300 nan 0.000 0.478 25 R N 1.490 122.175 120.500 0.308 0.000 2.569 25 R HA 0.303 4.695 4.340 0.088 0.000 0.293 25 R C -1.516 174.834 176.300 0.084 0.000 1.186 25 R CA -0.641 55.441 56.100 -0.030 0.000 0.956 25 R CB 0.659 30.671 30.300 -0.481 0.000 1.196 25 R HN 0.948 nan 8.270 nan 0.000 0.444 26 H N 1.035 120.118 119.070 0.021 0.000 2.488 26 H HA 0.516 5.124 4.556 0.086 0.000 0.347 26 H C -0.837 174.479 175.328 -0.021 0.000 1.174 26 H CA -0.800 55.257 56.048 0.014 0.000 1.307 26 H CB 1.607 31.370 29.762 0.001 0.000 1.517 26 H HN 0.371 nan 8.280 nan 0.000 0.554 27 Q N 2.295 122.113 119.800 0.029 0.000 2.589 27 Q HA 0.243 4.636 4.340 0.088 0.000 0.245 27 Q C -1.685 174.338 176.000 0.038 0.000 0.931 27 Q CA -0.627 55.157 55.803 -0.033 0.000 0.730 27 Q CB 0.535 29.248 28.738 -0.042 0.000 1.315 27 Q HN 0.933 nan 8.270 nan 0.000 0.469 28 N N 0.861 119.614 118.700 0.087 0.000 2.906 28 N HA 0.572 5.365 4.740 0.088 0.000 0.327 28 N C 0.418 175.947 175.510 0.031 0.000 1.344 28 N CA -0.182 52.907 53.050 0.064 0.000 0.823 28 N CB 0.080 38.627 38.487 0.099 0.000 1.351 28 N HN 0.246 nan 8.380 nan 0.000 0.604 29 A N -0.932 121.902 122.820 0.023 0.000 2.019 29 A HA -0.135 4.238 4.320 0.088 0.000 0.219 29 A C 1.631 179.228 177.584 0.021 0.000 1.164 29 A CA 1.252 53.298 52.037 0.015 0.000 0.644 29 A CB -0.857 18.152 19.000 0.015 0.000 0.805 29 A HN 0.726 nan 8.150 nan 0.000 0.449 30 Q N -1.172 118.651 119.800 0.038 0.000 2.403 30 Q HA 0.369 4.761 4.340 0.088 0.000 0.203 30 Q C 0.855 176.875 176.000 0.033 0.000 0.932 30 Q CA 0.295 56.122 55.803 0.040 0.000 0.945 30 Q CB 0.126 28.897 28.738 0.055 0.000 1.045 30 Q HN 0.796 nan 8.270 nan 0.000 0.511 31 G N 0.702 109.511 108.800 0.015 0.000 2.342 31 G HA2 -0.181 3.832 3.960 0.088 0.000 0.220 31 G HA3 -0.181 3.832 3.960 0.088 0.000 0.220 31 G C -1.418 173.425 174.900 -0.095 0.000 1.243 31 G CA -0.787 44.296 45.100 -0.028 0.000 1.083 31 G HN 0.157 nan 8.290 nan 0.000 0.500 32 E N -0.403 119.695 120.200 -0.171 0.000 2.235 32 E HA 0.656 5.059 4.350 0.088 0.000 0.265 32 E C -0.032 176.292 176.600 -0.459 0.000 0.940 32 E CA -0.338 55.857 56.400 -0.342 0.000 0.819 32 E CB 1.794 31.355 29.700 -0.232 0.000 1.206 32 E HN 1.590 nan 8.360 nan 0.000 0.409 33 G N 0.790 109.159 108.800 -0.719 0.000 2.702 33 G HA2 0.375 4.388 3.960 0.088 0.000 0.296 33 G HA3 0.375 4.388 3.960 0.088 0.000 0.296 33 G C -1.376 173.404 174.900 -0.201 0.000 1.463 33 G CA -0.480 44.386 45.100 -0.389 0.000 0.890 33 G HN 0.368 nan 8.290 nan 0.000 0.534 34 T N 0.336 114.851 114.554 -0.064 0.000 2.807 34 T HA 0.820 5.222 4.350 0.088 0.000 0.279 34 T C -0.045 174.719 174.700 0.106 0.000 0.993 34 T CA 0.018 62.109 62.100 -0.015 0.000 0.970 34 T CB 1.674 70.466 68.868 -0.128 0.000 0.950 34 T HN 1.387 nan 8.240 nan 0.000 0.441 35 A N 1.834 124.779 122.820 0.208 0.000 2.498 35 A HA 0.954 5.326 4.320 0.088 0.000 0.298 35 A C -0.569 177.242 177.584 0.378 0.000 1.075 35 A CA -0.880 51.297 52.037 0.232 0.000 0.714 35 A CB 1.370 20.467 19.000 0.163 0.000 1.299 35 A HN 1.046 nan 8.150 nan 0.000 0.407 36 A N 0.217 123.233 122.820 0.327 0.000 2.269 36 A HA 0.709 5.081 4.320 0.088 0.000 0.327 36 A C -0.824 177.014 177.584 0.424 0.000 1.112 36 A CA -0.308 51.947 52.037 0.364 0.000 0.865 36 A CB 0.805 19.966 19.000 0.268 0.000 1.227 36 A HN 0.778 nan 8.150 nan 0.000 0.498 37 D N -0.885 119.759 120.400 0.407 0.000 2.414 37 D HA 0.346 5.039 4.640 0.088 0.000 0.232 37 D C 0.265 176.750 176.300 0.309 0.000 1.070 37 D CA -0.246 54.005 54.000 0.418 0.000 0.839 37 D CB 0.578 41.641 40.800 0.438 0.000 1.079 37 D HN 0.429 nan 8.370 nan 0.000 0.521 38 Y N 4.234 124.631 120.300 0.162 0.000 2.163 38 Y HA -0.141 4.462 4.550 0.087 0.000 0.288 38 Y C 2.087 178.033 175.900 0.076 0.000 1.136 38 Y CA 1.714 59.871 58.100 0.094 0.000 1.147 38 Y CB 0.144 38.646 38.460 0.070 0.000 0.987 38 Y HN 0.351 nan 8.280 nan 0.000 0.509 39 K N 0.318 120.850 120.400 0.219 0.000 2.044 39 K HA -0.186 4.187 4.320 0.088 0.000 0.210 39 K C 2.164 178.778 176.600 0.024 0.000 1.049 39 K CA 2.247 58.604 56.287 0.116 0.000 0.927 39 K CB -0.576 32.012 32.500 0.148 0.000 0.713 39 K HN 0.423 nan 8.250 nan 0.000 0.443 40 S N -2.167 113.578 115.700 0.075 0.000 2.470 40 S HA 0.021 4.543 4.470 0.088 0.000 0.222 40 S C 1.941 176.641 174.600 0.168 0.000 1.024 40 S CA 0.690 58.936 58.200 0.078 0.000 0.931 40 S CB -0.243 62.983 63.200 0.043 0.000 0.791 40 S HN 0.251 nan 8.310 nan 0.000 0.513 41 T N 2.610 117.238 114.554 0.123 0.000 2.674 41 T HA -0.072 4.331 4.350 0.088 0.000 0.265 41 T C 1.971 176.458 174.700 -0.355 0.000 1.039 41 T CA 1.573 63.617 62.100 -0.093 0.000 1.150 41 T CB -0.351 68.433 68.868 -0.140 0.000 0.864 41 T HN 0.311 nan 8.240 nan 0.000 0.427 42 Q N 0.661 120.239 119.800 -0.369 0.000 2.119 42 Q HA -0.013 4.380 4.340 0.088 0.000 0.201 42 Q C 2.626 178.468 176.000 -0.264 0.000 0.972 42 Q CA 0.984 56.542 55.803 -0.409 0.000 0.847 42 Q CB -0.808 27.613 28.738 -0.528 0.000 0.903 42 Q HN 0.455 nan 8.270 nan 0.000 0.433 43 S N 0.284 115.884 115.700 -0.167 0.000 2.382 43 S HA -0.133 4.390 4.470 0.088 0.000 0.228 43 S C 1.873 176.412 174.600 -0.101 0.000 1.027 43 S CA 1.209 59.349 58.200 -0.100 0.000 0.991 43 S CB -0.005 63.163 63.200 -0.054 0.000 0.823 43 S HN 0.432 nan 8.310 nan 0.000 0.469 44 A N 1.399 124.151 122.820 -0.112 0.000 1.854 44 A HA 0.118 4.491 4.320 0.088 0.000 0.214 44 A C 2.121 179.544 177.584 -0.269 0.000 1.192 44 A CA 1.229 53.208 52.037 -0.096 0.000 0.611 44 A CB -0.797 18.254 19.000 0.086 0.000 0.832 44 A HN 0.582 nan 8.150 nan 0.000 0.442 45 I N 0.194 120.437 120.570 -0.546 0.000 2.208 45 I HA -0.275 3.948 4.170 0.088 0.000 0.245 45 I C 1.748 177.720 176.117 -0.243 0.000 1.097 45 I CA 1.603 62.592 61.300 -0.519 0.000 1.363 45 I CB -0.530 37.087 38.000 -0.638 0.000 1.051 45 I HN 0.278 nan 8.210 nan 0.000 0.413 46 D N 0.509 120.791 120.400 -0.196 0.000 2.178 46 D HA -0.198 4.495 4.640 0.088 0.000 0.201 46 D C 2.136 178.400 176.300 -0.060 0.000 0.980 46 D CA 1.200 55.134 54.000 -0.110 0.000 0.842 46 D CB -0.216 40.527 40.800 -0.095 0.000 0.948 46 D HN 0.471 nan 8.370 nan 0.000 0.472 47 Q N -0.607 119.162 119.800 -0.051 0.000 2.432 47 Q HA 0.020 4.413 4.340 0.088 0.000 0.205 47 Q C 1.398 177.415 176.000 0.029 0.000 0.945 47 Q CA 0.233 56.039 55.803 0.005 0.000 0.924 47 Q CB 0.574 29.327 28.738 0.025 0.000 1.016 47 Q HN 0.244 nan 8.270 nan 0.000 0.503 48 I N -0.544 120.027 120.570 0.000 0.000 2.810 48 I HA -0.075 4.148 4.170 0.088 0.000 0.262 48 I C 1.972 178.102 176.117 0.021 0.000 1.131 48 I CA 1.012 62.335 61.300 0.038 0.000 1.453 48 I CB -1.007 37.036 38.000 0.072 0.000 1.161 48 I HN 0.061 nan 8.210 nan 0.000 0.444 49 T N 1.160 115.705 114.554 -0.014 0.000 2.737 49 T HA -0.148 4.255 4.350 0.088 0.000 0.269 49 T C 2.009 176.710 174.700 0.002 0.000 1.040 49 T CA 1.571 63.664 62.100 -0.012 0.000 1.142 49 T CB -0.796 68.051 68.868 -0.035 0.000 0.861 49 T HN 0.477 nan 8.240 nan 0.000 0.456 50 G N 1.708 110.510 108.800 0.003 0.000 2.476 50 G HA2 -0.256 3.757 3.960 0.088 0.000 0.218 50 G HA3 -0.256 3.757 3.960 0.088 0.000 0.218 50 G C 1.602 176.516 174.900 0.023 0.000 1.164 50 G CA 0.839 45.947 45.100 0.013 0.000 0.768 50 G HN 0.437 nan 8.290 nan 0.000 0.560 51 K N -0.213 120.209 120.400 0.037 0.000 2.097 51 K HA 0.060 4.433 4.320 0.088 0.000 0.206 51 K C 2.552 179.173 176.600 0.034 0.000 1.049 51 K CA 0.774 57.087 56.287 0.044 0.000 0.933 51 K CB -0.264 32.276 32.500 0.067 0.000 0.717 51 K HN 0.291 nan 8.250 nan 0.000 0.442 52 L N 1.034 122.275 121.223 0.029 0.000 2.056 52 L HA -0.196 4.196 4.340 0.088 0.000 0.207 52 L C 1.821 178.701 176.870 0.017 0.000 1.078 52 L CA 0.982 55.836 54.840 0.023 0.000 0.749 52 L CB -0.644 41.428 42.059 0.021 0.000 0.901 52 L HN 0.181 nan 8.230 nan 0.000 0.433 53 N N 0.183 118.891 118.700 0.014 0.000 2.192 53 N HA -0.207 4.586 4.740 0.088 0.000 0.188 53 N C 1.865 177.382 175.510 0.013 0.000 1.013 53 N CA 1.180 54.236 53.050 0.011 0.000 0.863 53 N CB -0.314 38.178 38.487 0.008 0.000 0.990 53 N HN 0.245 nan 8.380 nan 0.000 0.430 54 R N -0.040 120.470 120.500 0.017 0.000 2.148 54 R HA 0.107 4.500 4.340 0.088 0.000 0.223 54 R C 1.415 177.728 176.300 0.021 0.000 1.088 54 R CA 0.764 56.875 56.100 0.019 0.000 0.985 54 R CB 0.138 30.450 30.300 0.022 0.000 0.880 54 R HN 0.265 nan 8.270 nan 0.000 0.451 55 L N -0.434 120.802 121.223 0.021 0.000 2.600 55 L HA 0.235 4.628 4.340 0.088 0.000 0.213 55 L C 0.397 177.274 176.870 0.011 0.000 1.045 55 L CA -0.195 54.657 54.840 0.020 0.000 0.863 55 L CB 0.210 42.284 42.059 0.025 0.000 1.189 55 L HN -0.086 nan 8.230 nan 0.000 0.484 56 I N 1.719 122.295 120.570 0.010 0.000 2.441 56 I HA 0.276 4.498 4.170 0.088 0.000 0.287 56 I C 1.297 177.416 176.117 0.004 0.000 1.049 56 I CA 0.483 61.786 61.300 0.005 0.000 1.381 56 I CB 0.107 38.111 38.000 0.007 0.000 1.409 56 I HN 0.433 nan 8.210 nan 0.000 0.523 57 G N 5.015 113.815 108.800 -0.000 0.000 2.148 57 G HA2 -0.285 3.728 3.960 0.088 0.000 0.254 57 G HA3 -0.285 3.728 3.960 0.088 0.000 0.254 57 G C 0.511 175.411 174.900 0.000 0.000 0.981 57 G CA 0.082 45.182 45.100 -0.000 0.000 0.670 57 G HN 0.632 nan 8.290 nan 0.000 0.528 58 K N 0.759 121.159 120.400 -0.000 0.000 2.355 58 K HA 0.364 4.736 4.320 0.088 0.000 0.270 58 K C 0.577 177.174 176.600 -0.005 0.000 1.003 58 K CA 0.226 56.513 56.287 0.000 0.000 0.957 58 K CB 0.178 32.679 32.500 0.002 0.000 0.939 58 K HN 0.076 nan 8.250 nan 0.000 0.482 59 T N 4.358 118.909 114.554 -0.004 0.000 2.817 59 T HA 0.040 4.442 4.350 0.088 0.000 0.295 59 T C -0.002 174.688 174.700 -0.017 0.000 0.958 59 T CA -0.352 61.743 62.100 -0.008 0.000 1.157 59 T CB 0.033 68.897 68.868 -0.008 0.000 0.898 59 T HN 0.516 nan 8.240 nan 0.000 0.536 60 N N 3.183 121.874 118.700 -0.015 0.000 2.399 60 N HA 0.095 4.888 4.740 0.088 0.000 0.250 60 N C 0.417 175.896 175.510 -0.051 0.000 1.272 60 N CA -0.370 52.669 53.050 -0.018 0.000 0.928 60 N CB 0.603 39.103 38.487 0.021 0.000 1.158 60 N HN 0.639 nan 8.380 nan 0.000 0.463 61 Q N -0.339 119.395 119.800 -0.110 0.000 2.299 61 Q HA 0.227 4.620 4.340 0.088 0.000 0.246 61 Q C -0.307 175.488 176.000 -0.342 0.000 0.935 61 Q CA -0.813 54.835 55.803 -0.258 0.000 0.887 61 Q CB 0.705 29.204 28.738 -0.398 0.000 1.223 61 Q HN 0.359 nan 8.270 nan 0.000 0.439 62 Q N 1.608 121.235 119.800 -0.289 0.000 2.300 62 Q HA 0.170 4.563 4.340 0.088 0.000 0.280 62 Q C -1.847 173.933 176.000 -0.367 0.000 1.033 62 Q CA 0.566 56.246 55.803 -0.204 0.000 0.903 62 Q CB 0.328 28.994 28.738 -0.121 0.000 1.195 62 Q HN 0.549 nan 8.270 nan 0.000 0.386 63 F N 2.361 122.300 119.950 -0.018 0.000 2.520 63 F HA 0.508 5.087 4.527 0.087 0.000 0.322 63 F C 0.108 175.899 175.800 -0.014 0.000 1.103 63 F CA -0.627 57.362 58.000 -0.017 0.000 0.926 63 F CB 2.151 41.133 39.000 -0.030 0.000 1.154 63 F HN 0.559 nan 8.300 nan 0.000 0.453 64 E N 2.491 122.811 120.200 0.201 0.000 2.317 64 E HA 0.432 4.835 4.350 0.088 0.000 0.270 64 E C -1.301 175.353 176.600 0.091 0.000 0.885 64 E CA -0.944 55.519 56.400 0.106 0.000 0.760 64 E CB 2.768 32.503 29.700 0.059 0.000 1.227 64 E HN 0.474 nan 8.360 nan 0.000 0.434 65 L N 3.518 124.766 121.223 0.043 0.000 2.360 65 L HA 0.125 4.518 4.340 0.088 0.000 0.276 65 L C 0.910 177.788 176.870 0.015 0.000 1.121 65 L CA 0.269 55.116 54.840 0.012 0.000 0.845 65 L CB 0.519 42.561 42.059 -0.028 0.000 1.143 65 L HN 0.636 nan 8.230 nan 0.000 0.452 66 I N 1.110 121.691 120.570 0.019 0.000 3.790 66 I HA 0.123 4.346 4.170 0.088 0.000 0.305 66 I C 0.900 177.021 176.117 0.006 0.000 1.253 66 I CA 0.410 61.723 61.300 0.021 0.000 1.355 66 I CB 0.220 38.245 38.000 0.042 0.000 1.137 66 I HN 0.545 nan 8.210 nan 0.000 0.435 67 D N 0.741 121.137 120.400 -0.007 0.000 2.414 67 D HA 0.171 4.863 4.640 0.088 0.000 0.251 67 D C -0.370 175.899 176.300 -0.050 0.000 1.252 67 D CA 0.046 54.033 54.000 -0.022 0.000 0.999 67 D CB 0.476 41.259 40.800 -0.029 0.000 1.093 67 D HN 0.013 nan 8.370 nan 0.000 0.515 68 N N 0.042 118.708 118.700 -0.057 0.000 2.371 68 N HA 0.125 4.918 4.740 0.088 0.000 0.291 68 N C -0.709 174.738 175.510 -0.106 0.000 1.053 68 N CA -0.236 52.757 53.050 -0.095 0.000 0.870 68 N CB 1.310 39.772 38.487 -0.042 0.000 1.503 68 N HN 0.226 nan 8.380 nan 0.000 0.485 69 E N 2.102 122.161 120.200 -0.235 0.000 2.498 69 E HA 0.208 4.610 4.350 0.088 0.000 0.203 69 E C 0.334 176.940 176.600 0.011 0.000 1.013 69 E CA 0.153 56.448 56.400 -0.175 0.000 0.927 69 E CB 0.646 30.189 29.700 -0.261 0.000 1.012 69 E HN 0.584 nan 8.360 nan 0.000 0.482 70 F N 0.601 120.555 119.950 0.006 0.000 2.387 70 F HA 0.196 4.775 4.527 0.088 0.000 0.278 70 F C 0.665 176.469 175.800 0.006 0.000 1.010 70 F CA -0.591 57.412 58.000 0.005 0.000 1.236 70 F CB 0.368 39.371 39.000 0.005 0.000 1.137 70 F HN -0.182 nan 8.300 nan 0.000 0.604 71 N N 1.433 120.255 118.700 0.202 0.000 2.485 71 N HA 0.105 4.897 4.740 0.088 0.000 0.243 71 N C -0.890 174.659 175.510 0.065 0.000 0.987 71 N CA -0.192 52.923 53.050 0.108 0.000 0.940 71 N CB 0.789 39.329 38.487 0.089 0.000 1.122 71 N HN 0.148 nan 8.380 nan 0.000 0.509 72 E N 2.371 122.603 120.200 0.054 0.000 2.465 72 E HA 0.020 4.422 4.350 0.088 0.000 0.260 72 E C 0.204 176.820 176.600 0.027 0.000 0.980 72 E CA -0.336 56.084 56.400 0.034 0.000 0.927 72 E CB 0.498 30.218 29.700 0.033 0.000 0.934 72 E HN 0.542 nan 8.360 nan 0.000 0.459 73 I N 0.898 121.480 120.570 0.019 0.000 2.945 73 I HA 0.149 4.372 4.170 0.088 0.000 0.292 73 I C 0.337 176.464 176.117 0.017 0.000 1.093 73 I CA -0.836 60.474 61.300 0.017 0.000 1.336 73 I CB 0.531 38.539 38.000 0.013 0.000 1.435 73 I HN 0.338 nan 8.210 nan 0.000 0.593 74 E N 3.234 123.443 120.200 0.015 0.000 2.568 74 E HA -0.093 4.309 4.350 0.088 0.000 0.262 74 E C 0.760 177.369 176.600 0.014 0.000 0.961 74 E CA 0.164 56.572 56.400 0.013 0.000 0.945 74 E CB 0.479 30.186 29.700 0.010 0.000 0.924 74 E HN 0.634 nan 8.360 nan 0.000 0.467 75 Q N 2.374 122.183 119.800 0.014 0.000 2.061 75 Q HA -0.269 4.124 4.340 0.088 0.000 0.204 75 Q C 2.008 178.017 176.000 0.016 0.000 0.984 75 Q CA 1.853 57.666 55.803 0.016 0.000 0.846 75 Q CB -0.197 28.550 28.738 0.015 0.000 0.902 75 Q HN 0.642 nan 8.270 nan 0.000 0.421 76 Q N 0.413 120.218 119.800 0.009 0.000 2.050 76 Q HA -0.166 4.226 4.340 0.088 0.000 0.202 76 Q C 2.045 178.048 176.000 0.006 0.000 0.980 76 Q CA 1.265 57.070 55.803 0.004 0.000 0.840 76 Q CB -0.187 28.549 28.738 -0.005 0.000 0.898 76 Q HN 0.307 nan 8.270 nan 0.000 0.424 77 I N 0.578 121.153 120.570 0.009 0.000 2.493 77 I HA -0.029 4.193 4.170 0.088 0.000 0.254 77 I C 1.866 177.999 176.117 0.027 0.000 1.160 77 I CA 1.496 62.804 61.300 0.014 0.000 1.445 77 I CB -0.431 37.576 38.000 0.012 0.000 1.086 77 I HN 0.337 nan 8.210 nan 0.000 0.433 78 G N 0.435 109.252 108.800 0.028 0.000 2.418 78 G HA2 -0.263 3.750 3.960 0.088 0.000 0.217 78 G HA3 -0.263 3.750 3.960 0.088 0.000 0.217 78 G C 1.504 176.436 174.900 0.054 0.000 1.158 78 G CA 0.821 45.943 45.100 0.036 0.000 0.771 78 G HN 0.409 nan 8.290 nan 0.000 0.545 79 N N 0.441 119.173 118.700 0.054 0.000 2.216 79 N HA -0.078 4.714 4.740 0.088 0.000 0.183 79 N C 2.368 177.951 175.510 0.122 0.000 1.017 79 N CA 1.089 54.188 53.050 0.081 0.000 0.861 79 N CB -0.321 38.201 38.487 0.058 0.000 0.986 79 N HN 0.210 nan 8.380 nan 0.000 0.428 80 V N 2.125 122.083 119.914 0.074 0.000 2.295 80 V HA -0.181 3.991 4.120 0.088 0.000 0.246 80 V C 2.379 178.570 176.094 0.162 0.000 1.049 80 V CA 1.243 63.588 62.300 0.075 0.000 1.024 80 V CB -0.466 31.360 31.823 0.005 0.000 0.648 80 V HN 0.174 nan 8.190 nan 0.000 0.447 81 I N 0.432 121.072 120.570 0.116 0.000 2.163 81 I HA -0.260 3.962 4.170 0.088 0.000 0.243 81 I C 2.441 178.639 176.117 0.135 0.000 1.085 81 I CA 1.742 63.111 61.300 0.116 0.000 1.347 81 I CB -0.532 37.512 38.000 0.073 0.000 1.044 81 I HN 0.345 nan 8.210 nan 0.000 0.408 82 N N 0.018 118.793 118.700 0.125 0.000 2.069 82 N HA -0.254 4.538 4.740 0.088 0.000 0.191 82 N C 1.419 177.015 175.510 0.143 0.000 1.031 82 N CA 1.323 54.438 53.050 0.109 0.000 0.852 82 N CB -0.574 37.966 38.487 0.089 0.000 1.018 82 N HN 0.454 nan 8.380 nan 0.000 0.423 83 W N 1.629 122.937 121.300 0.014 0.000 2.338 83 W HA -0.199 4.514 4.660 0.088 0.000 0.304 83 W C 2.097 178.628 176.519 0.019 0.000 1.212 83 W CA 1.991 59.344 57.345 0.014 0.000 1.264 83 W CB -0.540 28.926 29.460 0.009 0.000 1.142 83 W HN -0.030 nan 8.180 nan 0.000 0.512 84 T N 0.036 114.832 114.554 0.405 0.000 2.777 84 T HA -0.220 4.182 4.350 0.088 0.000 0.266 84 T C 1.799 176.545 174.700 0.077 0.000 1.040 84 T CA 1.556 63.830 62.100 0.290 0.000 1.141 84 T CB -0.452 68.586 68.868 0.285 0.000 0.868 84 T HN 0.197 nan 8.240 nan 0.000 0.444 85 R N 1.016 121.561 120.500 0.076 0.000 2.091 85 R HA -0.149 4.243 4.340 0.088 0.000 0.238 85 R C 1.732 178.022 176.300 -0.017 0.000 1.136 85 R CA 1.861 57.988 56.100 0.045 0.000 0.959 85 R CB -0.245 30.080 30.300 0.042 0.000 0.856 85 R HN 0.256 nan 8.270 nan 0.000 0.437 86 D N -0.021 120.327 120.400 -0.087 0.000 2.219 86 D HA -0.073 4.620 4.640 0.088 0.000 0.205 86 D C 1.616 177.782 176.300 -0.224 0.000 0.970 86 D CA 1.209 55.121 54.000 -0.146 0.000 0.851 86 D CB -0.101 40.596 40.800 -0.172 0.000 0.943 86 D HN 0.393 nan 8.370 nan 0.000 0.488 87 A N 0.845 123.459 122.820 -0.343 0.000 1.898 87 A HA -0.149 4.223 4.320 0.088 0.000 0.216 87 A C 2.095 179.592 177.584 -0.145 0.000 1.181 87 A CA 1.133 52.958 52.037 -0.353 0.000 0.620 87 A CB -0.319 18.384 19.000 -0.496 0.000 0.819 87 A HN 0.047 nan 8.150 nan 0.000 0.442 88 M N -0.093 119.485 119.600 -0.037 0.000 2.065 88 M HA -0.127 4.406 4.480 0.088 0.000 0.259 88 M C 2.209 178.603 176.300 0.157 0.000 1.069 88 M CA 2.229 57.591 55.300 0.102 0.000 1.110 88 M CB -2.254 30.475 32.600 0.216 0.000 1.328 88 M HN 0.431 nan 8.290 nan 0.000 0.405 89 T N 0.130 114.744 114.554 0.099 0.000 2.665 89 T HA -0.215 4.187 4.350 0.088 0.000 0.268 89 T C 1.830 176.578 174.700 0.080 0.000 1.035 89 T CA 1.875 64.036 62.100 0.101 0.000 1.151 89 T CB -0.256 68.630 68.868 0.031 0.000 0.862 89 T HN 0.490 nan 8.240 nan 0.000 0.438 90 E N 0.339 120.537 120.200 -0.002 0.000 2.051 90 E HA -0.105 4.297 4.350 0.088 0.000 0.192 90 E C 2.191 178.796 176.600 0.008 0.000 0.991 90 E CA 0.962 57.351 56.400 -0.017 0.000 0.799 90 E CB -0.221 29.421 29.700 -0.096 0.000 0.748 90 E HN 0.481 nan 8.360 nan 0.000 0.449 91 I N -0.378 120.159 120.570 -0.055 0.000 2.127 91 I HA -0.279 3.943 4.170 0.088 0.000 0.241 91 I C 1.986 178.050 176.117 -0.088 0.000 1.075 91 I CA 1.447 62.664 61.300 -0.139 0.000 1.334 91 I CB -0.317 37.510 38.000 -0.288 0.000 1.040 91 I HN 0.318 nan 8.210 nan 0.000 0.405 92 W N 0.243 121.583 121.300 0.067 0.000 2.436 92 W HA -0.121 4.591 4.660 0.087 0.000 0.284 92 W C 2.793 179.347 176.519 0.059 0.000 1.225 92 W CA 0.630 58.015 57.345 0.067 0.000 1.271 92 W CB -0.209 29.282 29.460 0.053 0.000 1.114 92 W HN -0.041 nan 8.180 nan 0.000 0.559 93 S N -0.847 115.010 115.700 0.262 0.000 2.428 93 S HA -0.214 4.308 4.470 0.088 0.000 0.230 93 S C 1.360 176.044 174.600 0.141 0.000 1.014 93 S CA 1.068 59.367 58.200 0.164 0.000 0.957 93 S CB -0.567 62.699 63.200 0.110 0.000 0.784 93 S HN 0.398 nan 8.310 nan 0.000 0.499 94 Y N 3.183 123.498 120.300 0.026 0.000 2.133 94 Y HA -0.112 4.490 4.550 0.088 0.000 0.287 94 Y C 2.061 177.966 175.900 0.007 0.000 1.134 94 Y CA 1.543 59.639 58.100 -0.006 0.000 1.133 94 Y CB -0.516 37.914 38.460 -0.049 0.000 0.987 94 Y HN 0.140 nan 8.280 nan 0.000 0.502 95 N N 0.717 119.465 118.700 0.081 0.000 2.069 95 N HA -0.208 4.584 4.740 0.088 0.000 0.191 95 N C 1.967 177.480 175.510 0.004 0.000 1.031 95 N CA 1.654 54.707 53.050 0.005 0.000 0.852 95 N CB -0.856 37.675 38.487 0.073 0.000 1.018 95 N HN 0.558 nan 8.380 nan 0.000 0.423 96 A N 1.029 123.911 122.820 0.104 0.000 1.858 96 A HA -0.183 4.190 4.320 0.088 0.000 0.216 96 A C 2.181 179.761 177.584 -0.007 0.000 1.190 96 A CA 1.872 53.958 52.037 0.081 0.000 0.617 96 A CB -0.842 18.224 19.000 0.111 0.000 0.827 96 A HN 0.362 nan 8.150 nan 0.000 0.443 97 E N -0.419 119.755 120.200 -0.043 0.000 2.095 97 E HA -0.274 4.129 4.350 0.088 0.000 0.212 97 E C 1.784 178.307 176.600 -0.128 0.000 1.044 97 E CA 2.078 58.426 56.400 -0.087 0.000 0.857 97 E CB -0.440 29.186 29.700 -0.122 0.000 0.764 97 E HN 0.445 nan 8.360 nan 0.000 0.462 98 L N -0.158 120.923 121.223 -0.237 0.000 2.044 98 L HA 0.001 4.393 4.340 0.088 0.000 0.205 98 L C 2.334 179.133 176.870 -0.118 0.000 1.075 98 L CA 1.764 56.461 54.840 -0.238 0.000 0.747 98 L CB -0.836 40.955 42.059 -0.446 0.000 0.903 98 L HN 0.439 nan 8.230 nan 0.000 0.435 99 L N -1.117 120.059 121.223 -0.078 0.000 1.978 99 L HA -0.229 4.164 4.340 0.088 0.000 0.218 99 L C 2.360 179.225 176.870 -0.008 0.000 1.075 99 L CA 2.256 57.085 54.840 -0.018 0.000 0.767 99 L CB -0.785 41.291 42.059 0.027 0.000 0.890 99 L HN 0.110 nan 8.230 nan 0.000 0.434 100 V N 0.089 119.998 119.914 -0.008 0.000 2.261 100 V HA -0.295 3.877 4.120 0.088 0.000 0.246 100 V C 2.802 178.894 176.094 -0.003 0.000 1.047 100 V CA 1.792 64.092 62.300 0.001 0.000 1.015 100 V CB -1.125 30.698 31.823 0.001 0.000 0.642 100 V HN 0.670 nan 8.190 nan 0.000 0.446 101 A N -0.968 121.839 122.820 -0.022 0.000 2.024 101 A HA -0.255 4.117 4.320 0.088 0.000 0.220 101 A C 2.224 179.805 177.584 -0.006 0.000 1.164 101 A CA 2.336 54.360 52.037 -0.020 0.000 0.643 101 A CB -0.457 18.519 19.000 -0.041 0.000 0.806 101 A HN 0.541 nan 8.150 nan 0.000 0.451 102 M N -1.274 118.324 119.600 -0.005 0.000 2.325 102 M HA -0.022 4.510 4.480 0.088 0.000 0.265 102 M C 1.589 177.922 176.300 0.055 0.000 1.094 102 M CA 1.248 56.557 55.300 0.015 0.000 1.161 102 M CB -0.210 32.388 32.600 -0.004 0.000 1.358 102 M HN 0.308 nan 8.290 nan 0.000 0.446 103 E N 1.025 121.254 120.200 0.049 0.000 2.153 103 E HA -0.165 4.237 4.350 0.088 0.000 0.194 103 E C 1.472 178.128 176.600 0.094 0.000 0.988 103 E CA 1.088 57.538 56.400 0.083 0.000 0.811 103 E CB -0.495 29.240 29.700 0.058 0.000 0.746 103 E HN 0.579 nan 8.360 nan 0.000 0.466 104 N N 0.584 119.318 118.700 0.056 0.000 2.354 104 N HA -0.111 4.682 4.740 0.088 0.000 0.179 104 N C 1.777 177.312 175.510 0.042 0.000 1.021 104 N CA 0.604 53.678 53.050 0.040 0.000 0.887 104 N CB -0.131 38.365 38.487 0.017 0.000 0.974 104 N HN 0.099 nan 8.380 nan 0.000 0.437 105 Q N -0.028 119.805 119.800 0.055 0.000 2.083 105 Q HA -0.046 4.347 4.340 0.088 0.000 0.198 105 Q C 1.906 177.961 176.000 0.092 0.000 0.969 105 Q CA 1.347 57.183 55.803 0.055 0.000 0.838 105 Q CB -0.334 28.433 28.738 0.048 0.000 0.900 105 Q HN 0.508 nan 8.270 nan 0.000 0.436 106 H N -1.162 117.928 119.070 0.033 0.000 2.428 106 H HA -0.038 4.571 4.556 0.089 0.000 0.296 106 H C 1.208 176.575 175.328 0.064 0.000 1.062 106 H CA 1.677 57.757 56.048 0.052 0.000 1.350 106 H CB 0.463 30.252 29.762 0.046 0.000 1.403 106 H HN 0.301 nan 8.280 nan 0.000 0.533 107 T N 1.190 115.763 114.554 0.033 0.000 2.708 107 T HA -0.112 4.290 4.350 0.088 0.000 0.266 107 T C 2.273 176.959 174.700 -0.024 0.000 1.037 107 T CA 1.401 63.504 62.100 0.004 0.000 1.146 107 T CB -0.190 68.711 68.868 0.055 0.000 0.865 107 T HN 0.262 nan 8.240 nan 0.000 0.435 108 I N 1.155 121.717 120.570 -0.013 0.000 2.226 108 I HA -0.158 4.065 4.170 0.088 0.000 0.245 108 I C 2.258 178.375 176.117 -0.000 0.000 1.100 108 I CA 1.204 62.494 61.300 -0.016 0.000 1.374 108 I CB -0.248 37.741 38.000 -0.018 0.000 1.057 108 I HN 0.133 nan 8.210 nan 0.000 0.413 109 D N 0.483 120.887 120.400 0.007 0.000 2.183 109 D HA -0.113 4.579 4.640 0.088 0.000 0.203 109 D C 2.148 178.490 176.300 0.069 0.000 0.969 109 D CA 0.898 54.957 54.000 0.098 0.000 0.842 109 D CB -0.139 40.732 40.800 0.118 0.000 0.957 109 D HN 0.338 nan 8.370 nan 0.000 0.484 110 L N 0.365 121.504 121.223 -0.142 0.000 2.046 110 L HA -0.107 4.285 4.340 0.088 0.000 0.208 110 L C 2.203 179.023 176.870 -0.082 0.000 1.077 110 L CA 1.611 56.329 54.840 -0.203 0.000 0.747 110 L CB -0.186 41.654 42.059 -0.363 0.000 0.896 110 L HN -0.073 nan 8.230 nan 0.000 0.432 111 A N -0.138 122.693 122.820 0.018 0.000 1.877 111 A HA -0.287 4.085 4.320 0.088 0.000 0.216 111 A C 2.019 179.646 177.584 0.071 0.000 1.186 111 A CA 1.954 54.084 52.037 0.154 0.000 0.620 111 A CB -0.970 18.106 19.000 0.128 0.000 0.822 111 A HN 0.596 nan 8.150 nan 0.000 0.443 112 D N -0.491 119.914 120.400 0.008 0.000 2.123 112 D HA -0.143 4.549 4.640 0.088 0.000 0.196 112 D C 2.276 178.455 176.300 -0.202 0.000 0.992 112 D CA 1.579 55.568 54.000 -0.018 0.000 0.833 112 D CB -0.194 40.684 40.800 0.129 0.000 0.954 112 D HN 0.364 nan 8.370 nan 0.000 0.455 113 S N -0.194 115.212 115.700 -0.490 0.000 2.365 113 S HA -0.193 4.330 4.470 0.088 0.000 0.225 113 S C 1.761 176.031 174.600 -0.550 0.000 1.039 113 S CA 1.358 58.938 58.200 -1.033 0.000 1.033 113 S CB -0.217 62.330 63.200 -1.087 0.000 0.887 113 S HN 0.202 nan 8.310 nan 0.000 0.447 114 E N 0.455 120.414 120.200 -0.402 0.000 2.153 114 E HA -0.129 4.273 4.350 0.088 0.000 0.194 114 E C 1.948 178.149 176.600 -0.664 0.000 0.988 114 E CA 1.107 57.242 56.400 -0.442 0.000 0.811 114 E CB -0.453 29.042 29.700 -0.341 0.000 0.746 114 E HN 0.623 nan 8.360 nan 0.000 0.466 115 M N 0.552 119.719 119.600 -0.722 0.000 2.099 115 M HA -0.121 4.412 4.480 0.088 0.000 0.262 115 M C 2.358 178.524 176.300 -0.224 0.000 1.067 115 M CA 1.586 56.557 55.300 -0.550 0.000 1.124 115 M CB -0.315 32.089 32.600 -0.327 0.000 1.353 115 M HN -0.023 nan 8.290 nan 0.000 0.410 116 S N -0.318 115.277 115.700 -0.175 0.000 2.382 116 S HA -0.149 4.373 4.470 0.088 0.000 0.228 116 S C 1.972 176.598 174.600 0.044 0.000 1.027 116 S CA 1.494 59.695 58.200 0.000 0.000 0.991 116 S CB -0.248 62.965 63.200 0.021 0.000 0.823 116 S HN 0.576 nan 8.310 nan 0.000 0.469 117 K N 0.172 120.516 120.400 -0.093 0.000 2.057 117 K HA -0.034 4.338 4.320 0.088 0.000 0.206 117 K C 2.099 178.700 176.600 0.002 0.000 1.050 117 K CA 1.377 57.632 56.287 -0.053 0.000 0.935 117 K CB -0.370 32.057 32.500 -0.121 0.000 0.715 117 K HN 0.342 nan 8.250 nan 0.000 0.439 118 L N 0.326 121.523 121.223 -0.043 0.000 2.046 118 L HA -0.194 4.198 4.340 0.088 0.000 0.208 118 L C 2.194 179.121 176.870 0.095 0.000 1.077 118 L CA 1.575 56.412 54.840 -0.004 0.000 0.747 118 L CB -0.598 41.400 42.059 -0.102 0.000 0.896 118 L HN 0.160 nan 8.230 nan 0.000 0.432 119 Y N 0.214 120.531 120.300 0.029 0.000 2.165 119 Y HA -0.248 4.318 4.550 0.027 0.000 0.286 119 Y C 2.431 178.448 175.900 0.196 0.000 1.155 119 Y CA 2.069 60.268 58.100 0.165 0.000 1.164 119 Y CB 0.021 38.600 38.460 0.198 0.000 0.978 119 Y HN 0.257 nan 8.280 nan 0.000 0.513 120 E N 0.143 120.514 120.200 0.285 0.000 2.208 120 E HA -0.174 4.229 4.350 0.088 0.000 0.193 120 E C 2.241 178.877 176.600 0.060 0.000 0.988 120 E CA 0.522 57.025 56.400 0.172 0.000 0.828 120 E CB -0.281 29.521 29.700 0.171 0.000 0.763 120 E HN 0.428 nan 8.360 nan 0.000 0.478 121 R N 0.919 121.448 120.500 0.049 0.000 2.066 121 R HA -0.081 4.312 4.340 0.088 0.000 0.232 121 R C 2.102 178.385 176.300 -0.029 0.000 1.131 121 R CA 1.100 57.213 56.100 0.022 0.000 0.955 121 R CB -0.312 30.014 30.300 0.044 0.000 0.851 121 R HN 0.041 nan 8.270 nan 0.000 0.432 122 V N 1.915 121.790 119.914 -0.064 0.000 2.453 122 V HA -0.175 3.998 4.120 0.088 0.000 0.247 122 V C 2.648 178.460 176.094 -0.470 0.000 1.048 122 V CA 1.706 63.871 62.300 -0.226 0.000 1.049 122 V CB -0.561 31.152 31.823 -0.183 0.000 0.672 122 V HN 0.362 nan 8.190 nan 0.000 0.457 123 K N 0.513 120.704 120.400 -0.347 0.000 2.063 123 K HA -0.235 4.138 4.320 0.088 0.000 0.208 123 K C 2.205 178.710 176.600 -0.159 0.000 1.048 123 K CA 1.718 57.864 56.287 -0.235 0.000 0.928 123 K CB -0.093 32.434 32.500 0.045 0.000 0.713 123 K HN 0.418 nan 8.250 nan 0.000 0.442 124 K N 0.255 120.598 120.400 -0.094 0.000 2.103 124 K HA -0.104 4.269 4.320 0.088 0.000 0.204 124 K C 2.340 178.897 176.600 -0.071 0.000 1.052 124 K CA 0.969 57.220 56.287 -0.059 0.000 0.945 124 K CB -0.029 32.459 32.500 -0.020 0.000 0.722 124 K HN 0.257 nan 8.250 nan 0.000 0.443 125 Q N 0.919 120.673 119.800 -0.077 0.000 1.998 125 Q HA -0.189 4.203 4.340 0.088 0.000 0.209 125 Q C 2.176 178.190 176.000 0.023 0.000 1.002 125 Q CA 1.666 57.462 55.803 -0.011 0.000 0.858 125 Q CB -0.340 28.368 28.738 -0.051 0.000 0.932 125 Q HN 0.303 nan 8.270 nan 0.000 0.416 126 L N -0.119 121.013 121.223 -0.153 0.000 2.265 126 L HA -0.168 4.224 4.340 0.088 0.000 0.215 126 L C 1.175 178.067 176.870 0.037 0.000 1.117 126 L CA 0.364 55.142 54.840 -0.103 0.000 0.782 126 L CB -0.408 41.436 42.059 -0.358 0.000 0.914 126 L HN 0.261 nan 8.230 nan 0.000 0.441 127 R N -0.058 120.403 120.500 -0.064 0.000 3.934 127 R HA -0.248 4.144 4.340 0.088 0.000 0.384 127 R C 1.343 177.635 176.300 -0.015 0.000 0.241 127 R CA 1.966 58.001 56.100 -0.109 0.000 1.241 127 R CB -1.322 28.755 30.300 -0.371 0.000 0.999 127 R HN 0.221 nan 8.270 nan 0.000 0.562 128 E N 1.654 121.864 120.200 0.017 0.000 2.489 128 E HA 0.061 4.464 4.350 0.088 0.000 0.193 128 E C 1.096 177.764 176.600 0.114 0.000 1.057 128 E CA 0.310 56.741 56.400 0.052 0.000 0.866 128 E CB -0.252 29.477 29.700 0.047 0.000 0.916 128 E HN 0.341 nan 8.360 nan 0.000 0.500 129 N N 0.913 119.734 118.700 0.201 0.000 2.521 129 N HA 0.079 4.872 4.740 0.088 0.000 0.188 129 N C 0.112 175.822 175.510 0.332 0.000 1.146 129 N CA 0.433 53.682 53.050 0.331 0.000 0.893 129 N CB 0.529 39.316 38.487 0.500 0.000 0.975 129 N HN 0.098 nan 8.380 nan 0.000 0.451 130 A N -0.454 122.520 122.820 0.256 0.000 2.609 130 A HA 0.631 5.004 4.320 0.088 0.000 0.291 130 A C -1.186 176.606 177.584 0.347 0.000 1.096 130 A CA -0.709 51.536 52.037 0.347 0.000 0.684 130 A CB 1.716 20.825 19.000 0.182 0.000 1.282 130 A HN 0.026 nan 8.150 nan 0.000 0.412 131 E N 0.341 120.802 120.200 0.435 0.000 2.277 131 E HA 0.414 4.816 4.350 0.088 0.000 0.266 131 E C -1.155 175.576 176.600 0.218 0.000 0.901 131 E CA -0.666 55.920 56.400 0.310 0.000 0.782 131 E CB 2.132 32.029 29.700 0.327 0.000 1.228 131 E HN 0.666 nan 8.360 nan 0.000 0.424 132 E N 1.682 121.934 120.200 0.086 0.000 2.289 132 E HA -0.005 4.398 4.350 0.088 0.000 0.278 132 E C -0.096 176.469 176.600 -0.057 0.000 1.032 132 E CA -0.134 56.197 56.400 -0.115 0.000 0.854 132 E CB 0.647 30.283 29.700 -0.107 0.000 1.046 132 E HN 0.463 nan 8.360 nan 0.000 0.409 133 D N 2.335 122.683 120.400 -0.087 0.000 2.360 133 D HA 0.055 4.748 4.640 0.088 0.000 0.210 133 D C 1.185 177.464 176.300 -0.035 0.000 1.047 133 D CA 0.468 54.450 54.000 -0.030 0.000 0.854 133 D CB 0.440 41.234 40.800 -0.010 0.000 0.936 133 D HN 0.700 nan 8.370 nan 0.000 0.514 134 G N 0.259 109.013 108.800 -0.078 0.000 2.175 134 G HA2 -0.307 3.706 3.960 0.088 0.000 0.244 134 G HA3 -0.307 3.706 3.960 0.088 0.000 0.244 134 G C 1.014 175.913 174.900 -0.002 0.000 0.982 134 G CA 0.842 45.889 45.100 -0.088 0.000 0.641 134 G HN 0.674 nan 8.290 nan 0.000 0.527 135 T N -2.815 111.767 114.554 0.047 0.000 3.044 135 T HA 0.515 4.918 4.350 0.088 0.000 0.260 135 T C 1.988 176.803 174.700 0.192 0.000 1.019 135 T CA 1.499 63.671 62.100 0.119 0.000 0.921 135 T CB 0.815 69.729 68.868 0.077 0.000 1.053 135 T HN 2.143 nan 8.240 nan 0.000 0.533 136 G N 0.324 109.251 108.800 0.212 0.000 2.184 136 G HA2 -0.179 3.833 3.960 0.088 0.000 0.206 136 G HA3 -0.179 3.833 3.960 0.088 0.000 0.206 136 G C 0.106 175.131 174.900 0.207 0.000 0.995 136 G CA -0.318 44.986 45.100 0.340 0.000 0.651 136 G HN 0.714 nan 8.290 nan 0.000 0.511 137 C N -0.024 119.296 119.300 0.033 0.000 2.401 137 C HA 0.858 5.370 4.460 0.088 0.000 0.356 137 C C -0.052 174.787 174.990 -0.252 0.000 1.192 137 C CA -0.757 58.262 59.018 0.002 0.000 2.028 137 C CB 0.723 28.514 27.740 0.085 0.000 2.344 137 C HN 0.288 nan 8.230 nan 0.000 0.525 138 F N 0.868 120.852 119.950 0.057 0.000 2.449 138 F HA 0.321 4.887 4.527 0.066 0.000 0.342 138 F C 0.541 176.329 175.800 -0.019 0.000 1.127 138 F CA -0.322 57.684 58.000 0.010 0.000 0.975 138 F CB 0.825 39.800 39.000 -0.041 0.000 1.146 138 F HN 0.550 nan 8.300 nan 0.000 0.444 139 E N 4.733 125.007 120.200 0.124 0.000 2.070 139 E HA 0.232 4.634 4.350 0.088 0.000 0.282 139 E C -0.477 176.063 176.600 -0.100 0.000 1.104 139 E CA -0.143 56.227 56.400 -0.050 0.000 0.876 139 E CB 0.715 30.352 29.700 -0.104 0.000 1.055 139 E HN 0.473 nan 8.360 nan 0.000 0.401 140 I N 3.232 123.695 120.570 -0.179 0.000 2.371 140 I HA 0.034 4.256 4.170 0.088 0.000 0.290 140 I C 0.313 176.235 176.117 -0.324 0.000 1.028 140 I CA -0.213 60.966 61.300 -0.203 0.000 1.345 140 I CB 0.374 38.179 38.000 -0.325 0.000 1.407 140 I HN 0.524 nan 8.210 nan 0.000 0.501 141 F N 5.373 125.280 119.950 -0.070 0.000 2.777 141 F HA 0.142 4.719 4.527 0.083 0.000 0.291 141 F C 0.563 176.426 175.800 0.105 0.000 1.187 141 F CA -0.314 57.703 58.000 0.028 0.000 1.406 141 F CB -0.670 38.380 39.000 0.084 0.000 0.982 141 F HN 0.585 nan 8.300 nan 0.000 0.509 142 H N -3.000 116.132 119.070 0.103 0.000 3.014 142 H HA 0.333 4.940 4.556 0.086 0.000 0.337 142 H C -0.862 174.471 175.328 0.009 0.000 1.320 142 H CA -1.667 54.432 56.048 0.085 0.000 1.128 142 H CB 0.692 30.535 29.762 0.134 0.000 1.862 142 H HN -0.140 nan 8.280 nan 0.000 0.536 143 K N 0.977 121.486 120.400 0.182 0.000 2.412 143 K HA 0.306 4.679 4.320 0.088 0.000 0.281 143 K C -1.167 175.501 176.600 0.113 0.000 1.027 143 K CA -0.132 56.215 56.287 0.099 0.000 0.989 143 K CB 0.235 32.809 32.500 0.123 0.000 0.935 143 K HN 0.636 nan 8.250 nan 0.000 0.475 144 c N 6.780 125.370 118.600 -0.017 0.000 2.801 144 c HA 0.210 4.833 4.570 0.088 0.000 0.296 144 c C -0.370 173.705 174.090 -0.024 0.000 1.054 144 c CA -0.938 55.365 56.329 -0.044 0.000 1.442 144 c CB -0.760 41.637 42.510 -0.188 0.000 1.860 144 c HN 1.020 nan 8.230 nan 0.000 0.459 145 D N 2.321 122.731 120.400 0.017 0.000 2.376 145 D HA 0.112 4.805 4.640 0.088 0.000 0.268 145 D C 0.901 177.175 176.300 -0.043 0.000 1.252 145 D CA -0.001 54.003 54.000 0.007 0.000 1.041 145 D CB 0.528 41.347 40.800 0.031 0.000 1.109 145 D HN 0.353 nan 8.370 nan 0.000 0.552 146 D N -0.976 119.397 120.400 -0.046 0.000 2.117 146 D HA -0.146 4.546 4.640 0.088 0.000 0.197 146 D C 2.046 178.284 176.300 -0.102 0.000 0.987 146 D CA 1.279 55.213 54.000 -0.110 0.000 0.829 146 D CB -0.183 40.586 40.800 -0.052 0.000 0.961 146 D HN 0.470 nan 8.370 nan 0.000 0.460 147 Q N -0.231 119.547 119.800 -0.037 0.000 2.096 147 Q HA -0.151 4.242 4.340 0.088 0.000 0.204 147 Q C 2.417 178.420 176.000 0.006 0.000 0.982 147 Q CA 1.253 57.048 55.803 -0.014 0.000 0.850 147 Q CB -0.270 28.477 28.738 0.015 0.000 0.901 147 Q HN 0.337 nan 8.270 nan 0.000 0.422 148 c N 0.089 118.709 118.600 0.033 0.000 2.432 148 c HA -0.138 4.485 4.570 0.088 0.000 0.277 148 c C 2.517 176.608 174.090 0.002 0.000 1.249 148 c CA 0.611 56.991 56.329 0.084 0.000 1.725 148 c CB -0.679 41.879 42.510 0.081 0.000 2.028 148 c HN 0.504 nan 8.230 nan 0.000 0.477 149 M N 0.769 120.298 119.600 -0.119 0.000 2.117 149 M HA -0.100 4.433 4.480 0.088 0.000 0.262 149 M C 2.019 178.186 176.300 -0.223 0.000 1.065 149 M CA 2.066 57.230 55.300 -0.227 0.000 1.114 149 M CB -1.691 30.636 32.600 -0.455 0.000 1.361 149 M HN 0.584 nan 8.290 nan 0.000 0.408 150 E N 1.204 121.295 120.200 -0.181 0.000 2.058 150 E HA -0.164 4.238 4.350 0.088 0.000 0.194 150 E C 1.894 178.430 176.600 -0.107 0.000 0.997 150 E CA 2.687 58.999 56.400 -0.147 0.000 0.801 150 E CB -0.379 29.264 29.700 -0.094 0.000 0.746 150 E HN 0.516 nan 8.360 nan 0.000 0.450 151 S N 0.083 115.766 115.700 -0.028 0.000 2.383 151 S HA -0.190 4.332 4.470 0.088 0.000 0.229 151 S C 2.171 176.795 174.600 0.041 0.000 1.030 151 S CA 1.395 59.620 58.200 0.041 0.000 1.002 151 S CB -0.810 62.471 63.200 0.135 0.000 0.829 151 S HN 0.392 nan 8.310 nan 0.000 0.467 152 I N 1.990 122.546 120.570 -0.024 0.000 2.113 152 I HA -0.186 4.037 4.170 0.088 0.000 0.238 152 I C 3.085 179.076 176.117 -0.210 0.000 1.070 152 I CA 1.488 62.711 61.300 -0.129 0.000 1.332 152 I CB -0.469 37.365 38.000 -0.277 0.000 1.044 152 I HN 0.216 nan 8.210 nan 0.000 0.402 153 R N 1.338 121.589 120.500 -0.416 0.000 2.096 153 R HA -0.184 4.208 4.340 0.088 0.000 0.240 153 R C 1.409 177.542 176.300 -0.279 0.000 1.139 153 R CA 1.715 57.378 56.100 -0.729 0.000 0.952 153 R CB -0.769 29.033 30.300 -0.830 0.000 0.854 153 R HN 0.524 nan 8.270 nan 0.000 0.436 154 N N 0.536 119.149 118.700 -0.145 0.000 2.451 154 N HA -0.058 4.735 4.740 0.088 0.000 0.264 154 N C -0.635 174.877 175.510 0.003 0.000 1.167 154 N CA 0.095 53.122 53.050 -0.039 0.000 0.898 154 N CB -0.341 38.127 38.487 -0.031 0.000 1.176 154 N HN 0.152 nan 8.380 nan 0.000 0.507 155 N N -0.507 118.201 118.700 0.014 0.000 2.710 155 N HA -0.221 4.571 4.740 0.088 0.000 0.249 155 N C -0.130 175.421 175.510 0.068 0.000 1.059 155 N CA 1.329 54.411 53.050 0.053 0.000 0.720 155 N CB -0.942 37.580 38.487 0.059 0.000 0.983 155 N HN 0.625 nan 8.380 nan 0.000 0.544 156 T N -4.277 110.322 114.554 0.076 0.000 3.040 156 T HA 0.053 4.456 4.350 0.088 0.000 0.266 156 T C 0.259 175.024 174.700 0.109 0.000 1.005 156 T CA -0.454 61.688 62.100 0.071 0.000 0.906 156 T CB -0.153 68.737 68.868 0.037 0.000 1.082 156 T HN 0.349 nan 8.240 nan 0.000 0.531 157 Y N 3.084 123.403 120.300 0.032 0.000 2.721 157 Y HA 0.318 4.921 4.550 0.090 0.000 0.329 157 Y C -0.196 175.768 175.900 0.107 0.000 1.211 157 Y CA -0.562 57.584 58.100 0.077 0.000 1.512 157 Y CB 0.334 38.825 38.460 0.051 0.000 1.249 157 Y HN 0.089 nan 8.280 nan 0.000 0.549 158 D N 4.838 124.980 120.400 -0.430 0.000 2.454 158 D HA 0.075 4.767 4.640 0.088 0.000 0.225 158 D C 0.711 176.700 176.300 -0.518 0.000 1.081 158 D CA -0.380 53.411 54.000 -0.347 0.000 0.864 158 D CB 0.133 40.773 40.800 -0.266 0.000 1.040 158 D HN 0.825 nan 8.370 nan 0.000 0.517 159 H N 1.146 120.029 119.070 -0.312 0.000 2.423 159 H HA -0.082 4.531 4.556 0.095 0.000 0.297 159 H C 1.551 176.830 175.328 -0.082 0.000 1.075 159 H CA 1.897 57.884 56.048 -0.102 0.000 1.342 159 H CB -0.082 29.771 29.762 0.151 0.000 1.395 159 H HN 0.302 nan 8.280 nan 0.000 0.530 160 T N -0.674 113.329 114.554 -0.919 0.000 2.881 160 T HA -0.247 4.156 4.350 0.088 0.000 0.270 160 T C 1.990 176.452 174.700 -0.396 0.000 1.068 160 T CA 1.597 63.296 62.100 -0.668 0.000 1.131 160 T CB -0.373 68.170 68.868 -0.543 0.000 0.871 160 T HN 0.685 nan 8.240 nan 0.000 0.479 161 Q N -1.192 118.334 119.800 -0.457 0.000 2.170 161 Q HA -0.116 4.277 4.340 0.088 0.000 0.203 161 Q C 1.108 176.715 176.000 -0.656 0.000 0.976 161 Q CA 1.694 57.146 55.803 -0.585 0.000 0.858 161 Q CB -0.118 28.145 28.738 -0.792 0.000 0.907 161 Q HN 0.761 nan 8.270 nan 0.000 0.433 162 Y N -1.327 118.780 120.300 -0.322 0.000 2.445 162 Y HA 0.273 4.875 4.550 0.088 0.000 0.247 162 Y C 1.939 177.738 175.900 -0.169 0.000 1.129 162 Y CA -0.239 57.652 58.100 -0.349 0.000 1.251 162 Y CB 0.141 38.099 38.460 -0.836 0.000 1.176 162 Y HN 0.019 nan 8.280 nan 0.000 0.522 163 R N 0.667 121.183 120.500 0.028 0.000 2.112 163 R HA -0.206 4.186 4.340 0.088 0.000 0.242 163 R C 1.571 177.917 176.300 0.078 0.000 1.137 163 R CA 2.595 58.754 56.100 0.097 0.000 0.944 163 R CB -0.522 29.819 30.300 0.067 0.000 0.857 163 R HN 0.238 nan 8.270 nan 0.000 0.435 164 T N 0.331 114.899 114.554 0.024 0.000 2.759 164 T HA -0.203 4.199 4.350 0.088 0.000 0.269 164 T C 1.619 176.354 174.700 0.059 0.000 1.042 164 T CA 1.727 63.843 62.100 0.026 0.000 1.140 164 T CB -0.253 68.612 68.868 -0.006 0.000 0.864 164 T HN 0.491 nan 8.240 nan 0.000 0.455 165 E N 0.762 121.012 120.200 0.083 0.000 2.046 165 E HA -0.111 4.292 4.350 0.088 0.000 0.190 165 E C 2.335 179.040 176.600 0.175 0.000 0.982 165 E CA 1.135 57.612 56.400 0.128 0.000 0.800 165 E CB -0.034 29.764 29.700 0.163 0.000 0.756 165 E HN 0.402 nan 8.360 nan 0.000 0.449 166 S N 1.111 116.943 115.700 0.220 0.000 2.359 166 S HA -0.168 4.355 4.470 0.088 0.000 0.224 166 S C 2.020 176.708 174.600 0.147 0.000 1.035 166 S CA 1.157 59.523 58.200 0.275 0.000 1.018 166 S CB -0.355 63.046 63.200 0.335 0.000 0.876 166 S HN 0.272 nan 8.310 nan 0.000 0.448 167 L N 1.218 122.496 121.223 0.090 0.000 2.079 167 L HA -0.175 4.217 4.340 0.088 0.000 0.210 167 L C 2.573 179.460 176.870 0.029 0.000 1.081 167 L CA 1.222 56.080 54.840 0.029 0.000 0.752 167 L CB -0.552 41.526 42.059 0.031 0.000 0.896 167 L HN 0.357 nan 8.230 nan 0.000 0.433 168 Q N -0.512 119.325 119.800 0.062 0.000 2.436 168 Q HA -0.091 4.302 4.340 0.088 0.000 0.209 168 Q C 1.475 177.527 176.000 0.086 0.000 0.965 168 Q CA 0.665 56.506 55.803 0.063 0.000 0.910 168 Q CB 0.087 28.866 28.738 0.068 0.000 0.980 168 Q HN 0.528 nan 8.270 nan 0.000 0.491 169 N N -0.686 118.089 118.700 0.124 0.000 2.348 169 N HA 0.079 4.872 4.740 0.088 0.000 0.183 169 N C 1.253 176.841 175.510 0.130 0.000 1.094 169 N CA 0.185 53.359 53.050 0.208 0.000 0.885 169 N CB 0.415 39.127 38.487 0.375 0.000 1.065 169 N HN 0.152 nan 8.380 nan 0.000 0.472 170 R N 0.949 121.374 120.500 -0.125 0.000 2.048 170 R HA 0.227 4.620 4.340 0.088 0.000 0.224 170 R C 0.667 176.865 176.300 -0.170 0.000 1.163 170 R CA 0.453 56.305 56.100 -0.414 0.000 0.956 170 R CB -0.226 29.736 30.300 -0.563 0.000 0.849 170 R HN 0.084 nan 8.270 nan 0.000 0.435 171 I N 3.569 124.080 120.570 -0.099 0.000 2.453 171 I HA -0.018 4.205 4.170 0.088 0.000 0.300 171 I C 0.442 176.552 176.117 -0.011 0.000 1.159 171 I CA 0.347 61.619 61.300 -0.047 0.000 1.379 171 I CB 0.290 38.272 38.000 -0.030 0.000 1.460 171 I HN -0.014 nan 8.210 nan 0.000 0.601 172 Q N 7.443 127.243 119.800 0.000 0.000 2.579 172 Q HA 0.367 4.760 4.340 0.088 0.000 0.344 172 Q C -0.146 175.864 176.000 0.017 0.000 0.997 172 Q CA -0.018 55.799 55.803 0.022 0.000 0.991 172 Q CB 0.215 28.978 28.738 0.042 0.000 1.279 172 Q HN 0.775 nan 8.270 nan 0.000 0.420 173 I N -4.313 116.263 120.570 0.010 0.000 3.174 173 I HA 0.551 4.774 4.170 0.088 0.000 0.313 173 I C -0.614 175.508 176.117 0.008 0.000 1.155 173 I CA -1.384 59.921 61.300 0.009 0.000 0.977 173 I CB 2.025 40.028 38.000 0.005 0.000 1.248 173 I HN -0.300 nan 8.210 nan 0.000 0.453 174 D N 1.620 122.025 120.400 0.008 0.000 2.304 174 D HA 0.467 5.160 4.640 0.088 0.000 0.247 174 D C -0.508 175.795 176.300 0.005 0.000 1.089 174 D CA 0.227 54.232 54.000 0.007 0.000 0.910 174 D CB 1.577 42.382 40.800 0.008 0.000 1.199 174 D HN 0.652 nan 8.370 nan 0.000 0.426 175 S N 0.000 115.703 115.700 0.005 0.000 2.498 175 S HA 0.000 4.523 4.470 0.088 0.000 0.327 175 S CA 0.000 58.202 58.200 0.003 0.000 1.107 175 S CB 0.000 63.202 63.200 0.003 0.000 0.593 175 S HN 0.000 nan 8.310 nan 0.000 0.517