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 2adv_1_A DATA FIRST_RESID 6 DATA SEQUENCE PQAPIAAYKP RSNEILWDGY GVPHIYGVDA PSAFYGYGWA QARSHGDNIL DATA SEQUENCE RLYGEARGKG AEYWGPDYEQ TTVWLLTNGV PERAQQWYAQ QSPDFRANLD DATA SEQUENCE AFAAGINAYA QQNPDDISPD VRQVLPVSGA DVVAHAHRLM NFLYVASPGR DATA SEQUENCE TLGEGDPPDL A 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 6 P HA 0.000 nan 4.420 nan 0.000 0.216 6 P C 0.000 177.301 177.300 0.002 0.000 1.155 6 P CA 0.000 63.101 63.100 0.002 0.000 0.800 6 P CB 0.000 31.701 31.700 0.002 0.000 0.726 7 Q N 0.484 120.285 119.800 0.003 0.000 2.667 7 Q HA 0.054 4.394 4.340 -0.000 0.000 0.210 7 Q C -0.385 175.618 176.000 0.005 0.000 1.417 7 Q CA 0.315 56.120 55.803 0.004 0.000 0.607 7 Q CB -0.750 27.990 28.738 0.004 0.000 0.739 7 Q HN 0.516 nan 8.270 nan 0.000 0.315 8 A N 5.786 128.609 122.820 0.006 0.000 2.332 8 A HA 0.757 5.077 4.320 -0.000 0.000 0.258 8 A C -1.724 175.866 177.584 0.009 0.000 1.087 8 A CA -0.474 51.567 52.037 0.007 0.000 0.802 8 A CB 0.083 19.087 19.000 0.008 0.000 1.042 8 A HN 0.644 nan 8.150 nan 0.000 0.489 9 P HA 0.322 nan 4.420 nan 0.000 0.274 9 P C -0.027 177.283 177.300 0.016 0.000 1.260 9 P CA -0.363 62.745 63.100 0.013 0.000 0.793 9 P CB 0.102 31.810 31.700 0.014 0.000 1.048 10 I N -2.468 118.113 120.570 0.019 0.000 2.892 10 I HA 0.327 4.497 4.170 -0.000 0.000 0.287 10 I C 0.450 176.587 176.117 0.032 0.000 1.205 10 I CA -0.921 60.393 61.300 0.025 0.000 1.409 10 I CB -0.116 37.899 38.000 0.026 0.000 1.367 10 I HN 0.295 nan 8.210 nan 0.000 0.597 11 A N 4.786 127.627 122.820 0.035 0.000 2.566 11 A HA 0.443 4.763 4.320 -0.000 0.000 0.245 11 A C 0.724 178.345 177.584 0.062 0.000 1.056 11 A CA 0.109 52.170 52.037 0.040 0.000 0.757 11 A CB -0.531 18.491 19.000 0.037 0.000 0.979 11 A HN 1.166 nan 8.150 nan 0.000 0.508 12 A N 2.664 125.519 122.820 0.057 0.000 2.462 12 A HA 0.417 4.737 4.320 -0.000 0.000 0.243 12 A C -0.009 177.645 177.584 0.116 0.000 1.076 12 A CA -0.115 51.972 52.037 0.083 0.000 0.773 12 A CB -0.125 18.909 19.000 0.057 0.000 1.010 12 A HN 1.024 nan 8.150 nan 0.000 0.493 13 Y N 1.927 122.252 120.300 0.041 0.000 2.411 13 Y HA 0.307 4.857 4.550 -0.000 0.000 0.333 13 Y C 0.191 176.125 175.900 0.057 0.000 1.186 13 Y CA 0.287 58.417 58.100 0.051 0.000 1.381 13 Y CB 0.778 39.291 38.460 0.087 0.000 1.273 13 Y HN 0.473 nan 8.280 nan 0.000 0.546 14 K N 8.040 128.028 120.400 -0.687 0.000 2.473 14 K HA 0.319 4.638 4.320 -0.000 0.000 0.246 14 K C -2.719 173.516 176.600 -0.608 0.000 1.011 14 K CA -1.918 54.106 56.287 -0.437 0.000 0.984 14 K CB 0.963 33.296 32.500 -0.279 0.000 1.250 14 K HN 0.514 nan 8.250 nan 0.000 0.454 15 P HA 0.173 nan 4.420 nan 0.000 0.265 15 P C 0.453 177.712 177.300 -0.069 0.000 1.193 15 P CA -0.065 63.004 63.100 -0.053 0.000 0.765 15 P CB 0.801 32.624 31.700 0.206 0.000 0.823 16 R N 0.686 121.155 120.500 -0.051 0.000 2.307 16 R HA 0.167 4.507 4.340 -0.000 0.000 0.200 16 R C 0.510 176.808 176.300 -0.003 0.000 0.893 16 R CA 0.331 56.409 56.100 -0.037 0.000 1.042 16 R CB 0.357 30.628 30.300 -0.048 0.000 1.059 16 R HN 0.606 nan 8.270 nan 0.000 0.530 17 S N 0.064 115.777 115.700 0.022 0.000 2.595 17 S HA 0.396 4.866 4.470 -0.000 0.000 0.281 17 S C -0.983 173.651 174.600 0.057 0.000 1.117 17 S CA -1.096 57.119 58.200 0.025 0.000 0.873 17 S CB 2.017 65.224 63.200 0.012 0.000 1.108 17 S HN -0.076 nan 8.310 nan 0.000 0.477 18 N N 2.510 121.234 118.700 0.040 0.000 2.408 18 N HA 0.407 5.147 4.740 -0.000 0.000 0.257 18 N C -0.609 174.928 175.510 0.044 0.000 1.064 18 N CA -0.221 52.860 53.050 0.053 0.000 0.952 18 N CB 0.781 39.275 38.487 0.011 0.000 1.093 18 N HN 0.856 nan 8.380 nan 0.000 0.490 19 E N 0.905 121.158 120.200 0.089 0.000 2.375 19 E HA 0.403 4.753 4.350 -0.000 0.000 0.280 19 E C -1.210 175.453 176.600 0.105 0.000 0.972 19 E CA -0.721 55.723 56.400 0.073 0.000 0.782 19 E CB 1.124 30.867 29.700 0.071 0.000 1.229 19 E HN 0.267 nan 8.360 nan 0.000 0.439 20 I N 2.622 123.212 120.570 0.034 0.000 2.321 20 I HA 0.248 4.418 4.170 -0.000 0.000 0.291 20 I C -0.298 175.835 176.117 0.027 0.000 0.998 20 I CA -0.946 60.313 61.300 -0.069 0.000 1.227 20 I CB 0.822 38.661 38.000 -0.269 0.000 1.368 20 I HN 0.364 nan 8.210 nan 0.000 0.466 21 L N 6.109 127.393 121.223 0.103 0.000 2.259 21 L HA 0.306 4.646 4.340 -0.000 0.000 0.288 21 L C -0.949 176.034 176.870 0.188 0.000 1.051 21 L CA -0.435 54.519 54.840 0.190 0.000 0.824 21 L CB 0.079 42.271 42.059 0.220 0.000 1.206 21 L HN 0.533 nan 8.230 nan 0.000 0.429 22 W N 2.563 123.966 121.300 0.171 0.000 2.316 22 W HA 0.254 4.913 4.660 -0.000 0.000 0.311 22 W C 0.637 177.253 176.519 0.160 0.000 1.217 22 W CA -0.407 57.021 57.345 0.138 0.000 1.199 22 W CB 0.816 30.331 29.460 0.093 0.000 1.202 22 W HN 0.497 nan 8.180 nan 0.000 0.528 23 D N 0.327 120.971 120.400 0.407 0.000 2.511 23 D HA 0.306 4.946 4.640 -0.000 0.000 0.276 23 D C 1.502 177.935 176.300 0.221 0.000 1.220 23 D CA -0.544 53.642 54.000 0.310 0.000 1.077 23 D CB -0.021 40.996 40.800 0.361 0.000 1.126 23 D HN 0.446 nan 8.370 nan 0.000 0.583 24 G N -1.825 107.050 108.800 0.126 0.000 2.559 24 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.216 24 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.216 24 G C 0.595 175.357 174.900 -0.230 0.000 1.126 24 G CA 0.381 45.442 45.100 -0.066 0.000 0.778 24 G HN 0.479 nan 8.290 nan 0.000 0.543 25 Y N -0.247 120.114 120.300 0.102 0.000 2.485 25 Y HA 0.356 4.906 4.550 -0.000 0.000 0.260 25 Y C 1.869 177.831 175.900 0.104 0.000 1.173 25 Y CA -0.131 58.020 58.100 0.085 0.000 1.252 25 Y CB 0.609 39.115 38.460 0.077 0.000 1.123 25 Y HN 0.207 nan 8.280 nan 0.000 0.524 26 G N 0.616 109.561 108.800 0.241 0.000 2.176 26 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.252 26 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.252 26 G C -0.300 174.850 174.900 0.416 0.000 1.024 26 G CA 0.181 45.460 45.100 0.298 0.000 0.755 26 G HN 0.117 nan 8.290 nan 0.000 0.507 27 V N 2.376 122.463 119.914 0.289 0.000 2.432 27 V HA 0.453 4.573 4.120 -0.000 0.000 0.271 27 V C -1.286 174.703 176.094 -0.175 0.000 1.046 27 V CA -1.335 60.999 62.300 0.057 0.000 0.945 27 V CB 1.489 33.282 31.823 -0.050 0.000 0.992 27 V HN 0.278 nan 8.190 nan 0.000 0.471 28 P HA 0.265 nan 4.420 nan 0.000 0.287 28 P C -0.904 175.960 177.300 -0.727 0.000 1.281 28 P CA -0.263 62.303 63.100 -0.890 0.000 0.781 28 P CB 0.584 31.583 31.700 -1.167 0.000 0.903 29 H N 4.119 122.992 119.070 -0.328 0.000 2.685 29 H HA 0.354 4.910 4.556 -0.000 0.000 0.286 29 H C 0.124 175.225 175.328 -0.378 0.000 1.102 29 H CA -0.468 55.400 56.048 -0.299 0.000 1.254 29 H CB 0.474 30.179 29.762 -0.097 0.000 1.397 29 H HN 0.332 nan 8.280 nan 0.000 0.473 30 I N 4.220 124.545 120.570 -0.408 0.000 2.312 30 I HA 0.113 4.283 4.170 -0.000 0.000 0.290 30 I C -0.479 175.400 176.117 -0.398 0.000 1.008 30 I CA -0.418 60.706 61.300 -0.294 0.000 1.226 30 I CB 0.395 38.258 38.000 -0.229 0.000 1.371 30 I HN 0.358 nan 8.210 nan 0.000 0.468 31 Y N 4.548 124.844 120.300 -0.006 0.000 2.331 31 Y HA 0.682 5.232 4.550 -0.000 0.000 0.338 31 Y C 0.724 176.650 175.900 0.043 0.000 0.976 31 Y CA -0.727 57.400 58.100 0.044 0.000 1.137 31 Y CB 1.914 40.424 38.460 0.083 0.000 1.172 31 Y HN 0.572 nan 8.280 nan 0.000 0.478 32 G N 0.702 109.594 108.800 0.153 0.000 2.542 32 G HA2 0.434 4.394 3.960 -0.000 0.000 0.311 32 G HA3 0.434 4.394 3.960 -0.000 0.000 0.311 32 G C 0.402 175.365 174.900 0.106 0.000 1.298 32 G CA -0.844 44.325 45.100 0.116 0.000 0.973 32 G HN 0.682 nan 8.290 nan 0.000 0.487 33 V N -1.365 118.594 119.914 0.075 0.000 3.217 33 V HA 0.226 4.346 4.120 -0.000 0.000 0.264 33 V C 0.337 176.460 176.094 0.048 0.000 1.135 33 V CA 1.357 63.686 62.300 0.049 0.000 1.142 33 V CB -1.382 30.456 31.823 0.025 0.000 0.754 33 V HN 0.736 nan 8.190 nan 0.000 0.484 34 D N -2.711 117.729 120.400 0.067 0.000 2.692 34 D HA 0.644 5.284 4.640 -0.000 0.000 0.303 34 D C 0.757 177.132 176.300 0.123 0.000 1.278 34 D CA -0.048 53.998 54.000 0.077 0.000 0.852 34 D CB 1.102 41.936 40.800 0.057 0.000 1.375 34 D HN 0.085 nan 8.370 nan 0.000 0.453 35 A N -0.388 122.519 122.820 0.146 0.000 1.865 35 A HA 0.039 4.359 4.320 -0.000 0.000 0.217 35 A C -0.629 177.154 177.584 0.331 0.000 1.191 35 A CA 2.011 54.200 52.037 0.253 0.000 0.623 35 A CB -1.891 17.247 19.000 0.229 0.000 0.826 35 A HN 0.603 nan 8.150 nan 0.000 0.444 36 P HA -0.107 nan 4.420 nan 0.000 0.217 36 P C 1.657 179.116 177.300 0.265 0.000 1.148 36 P CA 1.799 65.014 63.100 0.193 0.000 0.828 36 P CB -0.123 31.631 31.700 0.090 0.000 0.783 37 S N -0.485 115.327 115.700 0.187 0.000 2.355 37 S HA -0.127 4.343 4.470 -0.000 0.000 0.222 37 S C 2.074 176.817 174.600 0.238 0.000 1.031 37 S CA 1.369 59.663 58.200 0.157 0.000 0.993 37 S CB -1.072 62.174 63.200 0.077 0.000 0.859 37 S HN 0.154 nan 8.310 nan 0.000 0.453 38 A N 0.786 123.736 122.820 0.216 0.000 1.902 38 A HA -0.040 4.280 4.320 -0.000 0.000 0.217 38 A C 1.851 179.556 177.584 0.200 0.000 1.181 38 A CA 1.343 53.462 52.037 0.138 0.000 0.623 38 A CB -0.885 18.135 19.000 0.033 0.000 0.818 38 A HN 0.463 nan 8.150 nan 0.000 0.443 39 F N -1.888 118.209 119.950 0.245 0.000 2.186 39 F HA -0.109 4.417 4.527 -0.000 0.000 0.299 39 F C 2.175 178.238 175.800 0.440 0.000 1.090 39 F CA 1.548 59.776 58.000 0.380 0.000 1.307 39 F CB -0.665 38.505 39.000 0.282 0.000 1.019 39 F HN 0.444 nan 8.300 nan 0.000 0.489 40 Y N 0.537 121.064 120.300 0.378 0.000 2.145 40 Y HA -0.133 4.417 4.550 -0.000 0.000 0.286 40 Y C 2.534 178.568 175.900 0.222 0.000 1.145 40 Y CA 1.618 59.870 58.100 0.254 0.000 1.148 40 Y CB -0.907 37.667 38.460 0.189 0.000 0.981 40 Y HN 0.004 nan 8.280 nan 0.000 0.507 41 G N -0.756 108.292 108.800 0.414 0.000 2.442 41 G HA2 -0.361 3.599 3.960 -0.000 0.000 0.219 41 G HA3 -0.361 3.599 3.960 -0.000 0.000 0.219 41 G C 1.502 176.535 174.900 0.221 0.000 1.141 41 G CA 1.126 46.373 45.100 0.245 0.000 0.763 41 G HN 0.538 nan 8.290 nan 0.000 0.554 42 Y N 2.135 122.482 120.300 0.078 0.000 2.242 42 Y HA 0.031 4.581 4.550 -0.000 0.000 0.291 42 Y C 2.704 178.605 175.900 0.002 0.000 1.137 42 Y CA 0.849 58.993 58.100 0.073 0.000 1.181 42 Y CB -0.690 37.856 38.460 0.143 0.000 0.989 42 Y HN 0.121 nan 8.280 nan 0.000 0.527 43 G N -0.416 108.252 108.800 -0.221 0.000 2.403 43 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.216 43 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.216 43 G C 1.693 176.349 174.900 -0.408 0.000 1.154 43 G CA 0.561 45.127 45.100 -0.890 0.000 0.784 43 G HN 0.586 nan 8.290 nan 0.000 0.538 44 W N 1.987 123.069 121.300 -0.363 0.000 2.317 44 W HA -0.155 4.505 4.660 -0.000 0.000 0.318 44 W C 2.514 178.947 176.519 -0.144 0.000 1.227 44 W CA 2.402 59.634 57.345 -0.188 0.000 1.269 44 W CB -0.740 28.668 29.460 -0.087 0.000 1.155 44 W HN 0.316 nan 8.180 nan 0.000 0.484 45 A N 0.796 123.787 122.820 0.285 0.000 1.865 45 A HA -0.300 4.020 4.320 -0.000 0.000 0.217 45 A C 2.005 179.619 177.584 0.049 0.000 1.191 45 A CA 2.257 54.456 52.037 0.271 0.000 0.623 45 A CB -1.252 17.802 19.000 0.089 0.000 0.826 45 A HN 0.558 nan 8.150 nan 0.000 0.444 46 Q N -0.942 118.810 119.800 -0.081 0.000 2.135 46 Q HA -0.147 4.193 4.340 -0.000 0.000 0.204 46 Q C 2.423 178.279 176.000 -0.241 0.000 0.981 46 Q CA 1.353 57.082 55.803 -0.124 0.000 0.856 46 Q CB -0.371 28.252 28.738 -0.190 0.000 0.902 46 Q HN 0.710 nan 8.270 nan 0.000 0.425 47 A N 1.200 123.780 122.820 -0.400 0.000 1.930 47 A HA -0.208 4.112 4.320 -0.000 0.000 0.217 47 A C 2.023 179.115 177.584 -0.820 0.000 1.175 47 A CA 1.446 53.168 52.037 -0.525 0.000 0.627 47 A CB -0.469 18.225 19.000 -0.510 0.000 0.815 47 A HN 0.243 nan 8.150 nan 0.000 0.443 48 R N -0.252 119.565 120.500 -1.140 0.000 2.073 48 R HA -0.091 4.249 4.340 -0.000 0.000 0.234 48 R C 2.056 178.049 176.300 -0.511 0.000 1.134 48 R CA 1.988 57.411 56.100 -1.128 0.000 0.952 48 R CB -0.245 29.624 30.300 -0.718 0.000 0.850 48 R HN 0.461 nan 8.270 nan 0.000 0.433 49 S N -0.913 114.573 115.700 -0.358 0.000 2.458 49 S HA 0.036 4.506 4.470 -0.000 0.000 0.223 49 S C 0.481 174.651 174.600 -0.716 0.000 1.019 49 S CA 0.403 58.339 58.200 -0.441 0.000 0.937 49 S CB 0.252 63.267 63.200 -0.308 0.000 0.788 49 S HN 0.465 nan 8.310 nan 0.000 0.511 50 H N -0.815 118.161 119.070 -0.156 0.000 2.985 50 H HA 0.280 4.836 4.556 -0.000 0.000 0.246 50 H C 1.656 176.875 175.328 -0.181 0.000 1.181 50 H CA 0.185 56.151 56.048 -0.137 0.000 0.972 50 H CB -0.206 29.495 29.762 -0.103 0.000 2.016 50 H HN 0.345 nan 8.280 nan 0.000 0.672 51 G N 1.188 109.891 108.800 -0.162 0.000 2.529 51 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.219 51 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.219 51 G C 1.346 176.165 174.900 -0.136 0.000 1.177 51 G CA 1.128 46.117 45.100 -0.185 0.000 0.773 51 G HN 0.255 nan 8.290 nan 0.000 0.573 52 D N 0.531 120.873 120.400 -0.098 0.000 2.097 52 D HA -0.085 4.555 4.640 -0.000 0.000 0.195 52 D C 2.376 178.614 176.300 -0.103 0.000 0.989 52 D CA 1.042 54.990 54.000 -0.087 0.000 0.827 52 D CB -0.499 40.257 40.800 -0.073 0.000 0.966 52 D HN 0.422 nan 8.370 nan 0.000 0.456 53 N N -0.116 118.533 118.700 -0.084 0.000 2.331 53 N HA 0.016 4.756 4.740 -0.000 0.000 0.180 53 N C 1.969 177.411 175.510 -0.113 0.000 1.019 53 N CA 0.131 53.129 53.050 -0.087 0.000 0.881 53 N CB 0.206 38.664 38.487 -0.048 0.000 0.972 53 N HN 0.118 nan 8.380 nan 0.000 0.435 54 I N 0.915 121.382 120.570 -0.172 0.000 2.142 54 I HA -0.279 3.891 4.170 -0.000 0.000 0.240 54 I C 1.901 177.785 176.117 -0.387 0.000 1.078 54 I CA 1.137 62.226 61.300 -0.352 0.000 1.343 54 I CB -0.224 37.514 38.000 -0.437 0.000 1.046 54 I HN 0.164 nan 8.210 nan 0.000 0.405 55 L N 0.029 121.109 121.223 -0.238 0.000 2.083 55 L HA -0.226 4.114 4.340 -0.000 0.000 0.209 55 L C 2.755 179.703 176.870 0.130 0.000 1.083 55 L CA 1.272 56.069 54.840 -0.072 0.000 0.752 55 L CB -0.569 41.474 42.059 -0.027 0.000 0.899 55 L HN 0.211 nan 8.230 nan 0.000 0.433 56 R N 0.375 120.884 120.500 0.015 0.000 2.073 56 R HA -0.160 4.180 4.340 -0.000 0.000 0.234 56 R C 2.366 178.779 176.300 0.188 0.000 1.134 56 R CA 1.408 57.456 56.100 -0.085 0.000 0.952 56 R CB -0.210 29.853 30.300 -0.396 0.000 0.850 56 R HN 0.268 nan 8.270 nan 0.000 0.433 57 L N -0.782 120.541 121.223 0.167 0.000 2.046 57 L HA -0.229 4.111 4.340 -0.000 0.000 0.208 57 L C 2.237 179.420 176.870 0.522 0.000 1.077 57 L CA 1.541 56.580 54.840 0.332 0.000 0.747 57 L CB -0.561 41.672 42.059 0.290 0.000 0.896 57 L HN 0.363 nan 8.230 nan 0.000 0.432 58 Y N -0.288 120.138 120.300 0.209 0.000 2.224 58 Y HA -0.196 4.354 4.550 -0.000 0.000 0.289 58 Y C 2.616 178.675 175.900 0.265 0.000 1.146 58 Y CA 0.327 58.556 58.100 0.214 0.000 1.182 58 Y CB -0.448 38.096 38.460 0.140 0.000 0.983 58 Y HN 0.233 nan 8.280 nan 0.000 0.524 59 G N 0.071 109.202 108.800 0.553 0.000 2.418 59 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.217 59 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.217 59 G C 1.330 176.455 174.900 0.374 0.000 1.158 59 G CA 0.984 46.422 45.100 0.564 0.000 0.771 59 G HN 0.387 nan 8.290 nan 0.000 0.545 60 E N 0.498 120.984 120.200 0.477 0.000 2.077 60 E HA -0.065 4.285 4.350 -0.000 0.000 0.193 60 E C 2.871 179.594 176.600 0.205 0.000 0.989 60 E CA 0.804 57.413 56.400 0.349 0.000 0.800 60 E CB -0.176 29.753 29.700 0.381 0.000 0.746 60 E HN 0.419 nan 8.360 nan 0.000 0.452 61 A N 1.150 124.104 122.820 0.223 0.000 2.119 61 A HA -0.101 4.219 4.320 -0.000 0.000 0.217 61 A C 1.882 179.497 177.584 0.053 0.000 1.153 61 A CA 0.629 52.745 52.037 0.132 0.000 0.692 61 A CB -0.241 18.861 19.000 0.169 0.000 0.799 61 A HN 0.061 nan 8.150 nan 0.000 0.458 62 R N -1.173 119.360 120.500 0.056 0.000 2.307 62 R HA 0.079 4.419 4.340 -0.000 0.000 0.199 62 R C 1.331 177.588 176.300 -0.071 0.000 1.000 62 R CA 0.548 56.640 56.100 -0.014 0.000 1.023 62 R CB -0.215 30.078 30.300 -0.012 0.000 0.908 62 R HN 0.670 nan 8.270 nan 0.000 0.473 63 G N 1.415 110.181 108.800 -0.055 0.000 2.153 63 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.252 63 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.252 63 G C 0.512 175.314 174.900 -0.163 0.000 0.994 63 G CA 0.338 45.387 45.100 -0.084 0.000 0.698 63 G HN 0.316 nan 8.290 nan 0.000 0.521 64 K N 0.105 120.340 120.400 -0.276 0.000 2.440 64 K HA 0.277 4.597 4.320 -0.000 0.000 0.206 64 K C 2.286 178.479 176.600 -0.678 0.000 1.025 64 K CA 0.314 56.222 56.287 -0.630 0.000 1.135 64 K CB 0.633 32.447 32.500 -1.143 0.000 0.856 64 K HN 0.288 nan 8.250 nan 0.000 0.502 65 G N 1.864 110.548 108.800 -0.193 0.000 2.459 65 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.217 65 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.217 65 G C 1.581 176.507 174.900 0.043 0.000 1.183 65 G CA 1.119 46.278 45.100 0.098 0.000 0.776 65 G HN 0.332 nan 8.290 nan 0.000 0.552 66 A N 0.545 123.389 122.820 0.040 0.000 1.933 66 A HA -0.043 4.277 4.320 -0.000 0.000 0.218 66 A C 2.178 179.721 177.584 -0.068 0.000 1.175 66 A CA 2.083 54.148 52.037 0.046 0.000 0.628 66 A CB -0.427 18.593 19.000 0.033 0.000 0.814 66 A HN 0.528 nan 8.150 nan 0.000 0.444 67 E N -1.622 118.450 120.200 -0.213 0.000 2.072 67 E HA -0.185 4.165 4.350 -0.000 0.000 0.190 67 E C 1.718 178.189 176.600 -0.215 0.000 0.982 67 E CA 1.147 57.411 56.400 -0.226 0.000 0.803 67 E CB -0.220 29.287 29.700 -0.323 0.000 0.755 67 E HN 0.657 nan 8.360 nan 0.000 0.453 68 Y N -1.251 118.711 120.300 -0.564 0.000 2.243 68 Y HA -0.108 4.442 4.550 -0.000 0.000 0.293 68 Y C 1.528 176.876 175.900 -0.919 0.000 1.124 68 Y CA 0.578 58.065 58.100 -1.021 0.000 1.159 68 Y CB -0.126 37.112 38.460 -2.037 0.000 1.008 68 Y HN 0.301 nan 8.280 nan 0.000 0.527 69 W N -0.830 120.445 121.300 -0.042 0.000 2.324 69 W HA 0.516 5.176 4.660 -0.000 0.000 0.316 69 W C 0.909 177.447 176.519 0.032 0.000 0.927 69 W CA 0.507 57.765 57.345 -0.145 0.000 1.438 69 W CB -0.071 28.989 29.460 -0.667 0.000 1.085 69 W HN 0.139 nan 8.180 nan 0.000 0.532 70 G N 1.990 110.912 108.800 0.204 0.000 2.615 70 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.218 70 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.218 70 G C -1.220 173.827 174.900 0.245 0.000 1.339 70 G CA -0.215 44.998 45.100 0.189 0.000 0.884 70 G HN -0.205 nan 8.290 nan 0.000 0.559 71 P HA -0.055 nan 4.420 nan 0.000 0.217 71 P C 1.017 178.393 177.300 0.126 0.000 1.148 71 P CA 1.928 65.104 63.100 0.126 0.000 0.834 71 P CB -0.145 31.604 31.700 0.082 0.000 0.783 72 D N -1.716 118.778 120.400 0.156 0.000 2.310 72 D HA -0.130 4.510 4.640 -0.000 0.000 0.212 72 D C 1.203 177.409 176.300 -0.156 0.000 0.965 72 D CA 1.068 55.062 54.000 -0.010 0.000 0.879 72 D CB -0.451 40.310 40.800 -0.065 0.000 0.921 72 D HN 0.357 nan 8.370 nan 0.000 0.510 73 Y N 0.152 120.519 120.300 0.111 0.000 2.467 73 Y HA 0.181 4.731 4.550 -0.000 0.000 0.250 73 Y C 2.048 178.007 175.900 0.097 0.000 1.155 73 Y CA -0.338 57.843 58.100 0.136 0.000 1.249 73 Y CB 0.332 38.949 38.460 0.261 0.000 1.146 73 Y HN -0.090 nan 8.280 nan 0.000 0.524 74 E N 0.175 120.479 120.200 0.173 0.000 2.072 74 E HA -0.188 4.162 4.350 -0.000 0.000 0.190 74 E C 1.697 178.348 176.600 0.084 0.000 0.982 74 E CA 1.022 57.490 56.400 0.113 0.000 0.803 74 E CB 0.287 30.035 29.700 0.080 0.000 0.755 74 E HN 0.296 nan 8.360 nan 0.000 0.453 75 Q N -0.065 119.770 119.800 0.059 0.000 2.119 75 Q HA -0.094 4.246 4.340 -0.000 0.000 0.201 75 Q C 2.236 178.291 176.000 0.091 0.000 0.972 75 Q CA 1.540 57.373 55.803 0.051 0.000 0.847 75 Q CB -0.608 28.131 28.738 0.003 0.000 0.903 75 Q HN 0.267 nan 8.270 nan 0.000 0.433 76 T N 0.729 115.336 114.554 0.088 0.000 2.788 76 T HA -0.112 4.238 4.350 -0.000 0.000 0.268 76 T C 1.838 176.642 174.700 0.173 0.000 1.044 76 T CA 1.718 63.906 62.100 0.145 0.000 1.139 76 T CB -0.209 68.738 68.868 0.130 0.000 0.867 76 T HN 0.325 nan 8.240 nan 0.000 0.454 77 T N 1.607 116.241 114.554 0.132 0.000 2.746 77 T HA -0.074 4.276 4.350 -0.000 0.000 0.267 77 T C 2.124 176.855 174.700 0.051 0.000 1.039 77 T CA 0.959 63.105 62.100 0.076 0.000 1.142 77 T CB -0.416 68.484 68.868 0.053 0.000 0.866 77 T HN 0.157 nan 8.240 nan 0.000 0.444 78 V N 0.710 120.671 119.914 0.078 0.000 2.427 78 V HA -0.135 3.985 4.120 -0.000 0.000 0.248 78 V C 2.001 178.155 176.094 0.101 0.000 1.051 78 V CA 1.319 63.659 62.300 0.067 0.000 1.048 78 V CB -0.637 31.233 31.823 0.078 0.000 0.666 78 V HN 0.680 nan 8.190 nan 0.000 0.456 79 W N 0.429 121.697 121.300 -0.053 0.000 2.355 79 W HA -0.171 4.489 4.660 -0.000 0.000 0.309 79 W C 2.050 178.477 176.519 -0.153 0.000 1.206 79 W CA 1.555 58.858 57.345 -0.071 0.000 1.284 79 W CB -0.135 29.300 29.460 -0.042 0.000 1.145 79 W HN 0.231 nan 8.180 nan 0.000 0.502 80 L N 0.389 121.538 121.223 -0.123 0.000 2.109 80 L HA -0.217 4.123 4.340 -0.000 0.000 0.207 80 L C 2.636 179.305 176.870 -0.336 0.000 1.086 80 L CA 0.813 55.447 54.840 -0.344 0.000 0.760 80 L CB -1.001 40.967 42.059 -0.152 0.000 0.910 80 L HN -0.013 nan 8.230 nan 0.000 0.437 81 L N -0.815 120.291 121.223 -0.195 0.000 2.056 81 L HA -0.156 4.183 4.340 -0.000 0.000 0.207 81 L C 2.605 179.356 176.870 -0.198 0.000 1.078 81 L CA 1.304 56.042 54.840 -0.170 0.000 0.749 81 L CB -0.769 41.228 42.059 -0.104 0.000 0.901 81 L HN 0.235 nan 8.230 nan 0.000 0.433 82 T N -0.642 113.792 114.554 -0.201 0.000 2.788 82 T HA -0.157 4.193 4.350 -0.000 0.000 0.268 82 T C 1.362 175.883 174.700 -0.298 0.000 1.044 82 T CA 1.482 63.464 62.100 -0.196 0.000 1.139 82 T CB -0.326 68.463 68.868 -0.133 0.000 0.867 82 T HN 0.368 nan 8.240 nan 0.000 0.454 83 N N 0.060 118.455 118.700 -0.508 0.000 2.383 83 N HA 0.288 5.028 4.740 -0.000 0.000 0.192 83 N C 1.073 176.287 175.510 -0.493 0.000 1.141 83 N CA 0.233 52.909 53.050 -0.624 0.000 0.851 83 N CB 0.274 38.011 38.487 -1.251 0.000 0.976 83 N HN 0.395 nan 8.380 nan 0.000 0.465 84 G N 0.117 108.702 108.800 -0.358 0.000 2.225 84 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.267 84 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.267 84 G C 0.892 175.636 174.900 -0.260 0.000 1.024 84 G CA 0.468 45.420 45.100 -0.247 0.000 0.784 84 G HN 0.206 nan 8.290 nan 0.000 0.507 85 V N 0.664 120.367 119.914 -0.352 0.000 2.261 85 V HA -0.130 3.990 4.120 -0.000 0.000 0.246 85 V C 0.977 176.982 176.094 -0.148 0.000 1.047 85 V CA 2.674 64.814 62.300 -0.266 0.000 1.015 85 V CB -0.862 30.710 31.823 -0.418 0.000 0.642 85 V HN 0.419 nan 8.190 nan 0.000 0.446 86 P HA -0.191 nan 4.420 nan 0.000 0.215 86 P C 1.680 178.914 177.300 -0.109 0.000 1.157 86 P CA 1.591 64.628 63.100 -0.104 0.000 0.868 86 P CB 0.025 31.667 31.700 -0.097 0.000 0.788 87 E N -0.270 119.860 120.200 -0.118 0.000 2.077 87 E HA -0.235 4.115 4.350 -0.000 0.000 0.193 87 E C 2.305 178.821 176.600 -0.139 0.000 0.989 87 E CA 0.807 57.145 56.400 -0.103 0.000 0.800 87 E CB -0.199 29.448 29.700 -0.090 0.000 0.746 87 E HN -0.045 nan 8.360 nan 0.000 0.452 88 R N 0.042 120.409 120.500 -0.222 0.000 2.105 88 R HA -0.155 4.185 4.340 -0.000 0.000 0.239 88 R C 2.185 178.171 176.300 -0.523 0.000 1.135 88 R CA 1.357 57.215 56.100 -0.403 0.000 0.967 88 R CB -0.260 29.698 30.300 -0.569 0.000 0.861 88 R HN 0.199 nan 8.270 nan 0.000 0.442 89 A N 0.477 123.075 122.820 -0.369 0.000 1.933 89 A HA -0.164 4.156 4.320 -0.000 0.000 0.218 89 A C 1.998 179.587 177.584 0.007 0.000 1.175 89 A CA 1.093 53.011 52.037 -0.198 0.000 0.628 89 A CB -0.341 18.613 19.000 -0.076 0.000 0.814 89 A HN 0.354 nan 8.150 nan 0.000 0.444 90 Q N -0.536 119.258 119.800 -0.010 0.000 2.096 90 Q HA -0.244 4.096 4.340 -0.000 0.000 0.204 90 Q C 2.110 178.199 176.000 0.149 0.000 0.982 90 Q CA 1.985 57.833 55.803 0.074 0.000 0.850 90 Q CB -0.376 28.375 28.738 0.022 0.000 0.901 90 Q HN 0.846 nan 8.270 nan 0.000 0.422 91 Q N -0.958 118.888 119.800 0.076 0.000 2.079 91 Q HA -0.135 4.205 4.340 -0.000 0.000 0.200 91 Q C 1.726 177.885 176.000 0.264 0.000 0.974 91 Q CA 1.066 56.948 55.803 0.131 0.000 0.840 91 Q CB -0.007 28.781 28.738 0.084 0.000 0.898 91 Q HN 0.364 nan 8.270 nan 0.000 0.430 92 W N -0.642 120.668 121.300 0.016 0.000 2.363 92 W HA -0.190 4.470 4.660 -0.000 0.000 0.296 92 W C 2.064 178.617 176.519 0.056 0.000 1.212 92 W CA 0.781 58.132 57.345 0.009 0.000 1.260 92 W CB -1.170 28.275 29.460 -0.025 0.000 1.131 92 W HN 0.293 nan 8.180 nan 0.000 0.530 93 Y N 1.090 121.529 120.300 0.231 0.000 2.114 93 Y HA -0.160 4.390 4.550 -0.000 0.000 0.284 93 Y C 2.427 178.391 175.900 0.107 0.000 1.143 93 Y CA 2.754 60.942 58.100 0.147 0.000 1.135 93 Y CB -0.922 37.599 38.460 0.100 0.000 0.980 93 Y HN -0.127 nan 8.280 nan 0.000 0.499 94 A N 0.094 122.936 122.820 0.037 0.000 2.019 94 A HA -0.228 4.092 4.320 -0.000 0.000 0.219 94 A C 1.982 179.521 177.584 -0.074 0.000 1.164 94 A CA 1.846 53.847 52.037 -0.061 0.000 0.644 94 A CB -0.657 18.383 19.000 0.067 0.000 0.805 94 A HN 0.717 nan 8.150 nan 0.000 0.449 95 Q N -0.209 119.587 119.800 -0.007 0.000 2.444 95 Q HA 0.035 4.375 4.340 -0.000 0.000 0.206 95 Q C 0.064 176.029 176.000 -0.058 0.000 0.948 95 Q CA -0.083 55.710 55.803 -0.017 0.000 0.946 95 Q CB 0.135 28.886 28.738 0.021 0.000 1.027 95 Q HN 0.579 nan 8.270 nan 0.000 0.513 96 Q N 1.023 120.774 119.800 -0.083 0.000 2.421 96 Q HA 0.053 4.393 4.340 -0.000 0.000 0.255 96 Q C 0.218 176.184 176.000 -0.057 0.000 1.013 96 Q CA 0.109 55.878 55.803 -0.056 0.000 0.895 96 Q CB 0.817 29.527 28.738 -0.046 0.000 1.271 96 Q HN 0.236 nan 8.270 nan 0.000 0.460 97 S N 1.019 116.707 115.700 -0.020 0.000 2.562 97 S HA 0.117 4.587 4.470 -0.000 0.000 0.281 97 S C -1.773 172.823 174.600 -0.007 0.000 1.333 97 S CA -1.022 57.169 58.200 -0.014 0.000 1.052 97 S CB 0.712 63.908 63.200 -0.005 0.000 0.884 97 S HN 0.299 nan 8.310 nan 0.000 0.506 98 P HA -0.110 nan 4.420 nan 0.000 0.216 98 P C 0.714 178.003 177.300 -0.020 0.000 1.150 98 P CA 1.301 64.382 63.100 -0.032 0.000 0.843 98 P CB 0.011 31.698 31.700 -0.022 0.000 0.787 99 D N -1.909 118.495 120.400 0.007 0.000 2.117 99 D HA -0.110 4.530 4.640 -0.000 0.000 0.198 99 D C 1.643 177.939 176.300 -0.005 0.000 0.982 99 D CA 0.910 54.915 54.000 0.009 0.000 0.828 99 D CB -0.871 39.950 40.800 0.034 0.000 0.967 99 D HN 0.109 nan 8.370 nan 0.000 0.464 100 F N 1.305 121.189 119.950 -0.109 0.000 2.259 100 F HA 0.012 4.539 4.527 -0.000 0.000 0.298 100 F C 2.328 178.038 175.800 -0.149 0.000 1.088 100 F CA 0.779 58.688 58.000 -0.151 0.000 1.358 100 F CB 0.060 38.990 39.000 -0.116 0.000 1.040 100 F HN -0.226 nan 8.300 nan 0.000 0.505 101 R N 0.154 120.605 120.500 -0.081 0.000 2.096 101 R HA -0.149 4.191 4.340 -0.000 0.000 0.235 101 R C 2.306 178.535 176.300 -0.118 0.000 1.127 101 R CA 1.328 57.345 56.100 -0.138 0.000 0.968 101 R CB -0.502 29.674 30.300 -0.206 0.000 0.861 101 R HN 0.300 nan 8.270 nan 0.000 0.440 102 A N 0.898 123.646 122.820 -0.120 0.000 1.969 102 A HA -0.141 4.179 4.320 -0.000 0.000 0.218 102 A C 1.665 179.156 177.584 -0.156 0.000 1.169 102 A CA 1.431 53.421 52.037 -0.078 0.000 0.635 102 A CB -0.444 18.526 19.000 -0.050 0.000 0.810 102 A HN 0.385 nan 8.150 nan 0.000 0.445 103 N N 0.316 118.770 118.700 -0.410 0.000 2.142 103 N HA -0.077 4.662 4.740 -0.000 0.000 0.186 103 N C 1.633 176.837 175.510 -0.510 0.000 1.023 103 N CA 1.305 53.909 53.050 -0.743 0.000 0.852 103 N CB -0.484 36.982 38.487 -1.702 0.000 0.998 103 N HN 0.512 nan 8.380 nan 0.000 0.424 104 L N 0.855 121.805 121.223 -0.455 0.000 2.093 104 L HA -0.130 4.210 4.340 -0.000 0.000 0.208 104 L C 1.614 178.567 176.870 0.140 0.000 1.085 104 L CA 0.990 55.763 54.840 -0.112 0.000 0.755 104 L CB -0.348 41.689 42.059 -0.035 0.000 0.904 104 L HN 0.013 nan 8.230 nan 0.000 0.435 105 D N 0.350 120.826 120.400 0.126 0.000 2.117 105 D HA -0.146 4.494 4.640 -0.000 0.000 0.197 105 D C 2.239 178.663 176.300 0.207 0.000 0.987 105 D CA 1.500 55.607 54.000 0.177 0.000 0.829 105 D CB -0.007 40.888 40.800 0.158 0.000 0.961 105 D HN 0.307 nan 8.370 nan 0.000 0.460 106 A N 0.368 123.314 122.820 0.210 0.000 1.898 106 A HA -0.150 4.170 4.320 -0.000 0.000 0.216 106 A C 2.107 179.929 177.584 0.396 0.000 1.181 106 A CA 0.861 53.092 52.037 0.324 0.000 0.620 106 A CB -0.993 18.194 19.000 0.312 0.000 0.819 106 A HN 0.223 nan 8.150 nan 0.000 0.442 107 F N 1.070 121.167 119.950 0.246 0.000 2.095 107 F HA -0.150 4.377 4.527 -0.000 0.000 0.298 107 F C 2.535 178.423 175.800 0.147 0.000 1.104 107 F CA 1.418 59.559 58.000 0.234 0.000 1.232 107 F CB -0.398 38.765 39.000 0.271 0.000 0.987 107 F HN 0.247 nan 8.300 nan 0.000 0.475 108 A N 0.154 123.156 122.820 0.303 0.000 1.933 108 A HA -0.038 4.282 4.320 -0.000 0.000 0.218 108 A C 2.366 179.993 177.584 0.072 0.000 1.175 108 A CA 1.632 53.775 52.037 0.176 0.000 0.628 108 A CB -1.528 17.595 19.000 0.206 0.000 0.814 108 A HN 0.494 nan 8.150 nan 0.000 0.444 109 A N -0.489 122.413 122.820 0.136 0.000 1.972 109 A HA 0.147 4.467 4.320 -0.000 0.000 0.219 109 A C 2.339 179.921 177.584 -0.004 0.000 1.169 109 A CA 1.794 53.933 52.037 0.170 0.000 0.635 109 A CB -1.218 17.985 19.000 0.339 0.000 0.810 109 A HN 0.686 nan 8.150 nan 0.000 0.446 110 G N 0.092 108.716 108.800 -0.294 0.000 2.402 110 G HA2 -0.164 3.796 3.960 -0.000 0.000 0.216 110 G HA3 -0.164 3.796 3.960 -0.000 0.000 0.216 110 G C 1.515 176.220 174.900 -0.325 0.000 1.162 110 G CA 1.067 45.730 45.100 -0.729 0.000 0.777 110 G HN 0.475 nan 8.290 nan 0.000 0.539 111 I N 1.061 121.451 120.570 -0.299 0.000 2.179 111 I HA -0.188 3.982 4.170 -0.000 0.000 0.242 111 I C 2.516 178.554 176.117 -0.132 0.000 1.088 111 I CA 0.950 62.103 61.300 -0.244 0.000 1.357 111 I CB -0.248 37.607 38.000 -0.241 0.000 1.051 111 I HN 0.074 nan 8.210 nan 0.000 0.409 112 N N 1.136 119.795 118.700 -0.067 0.000 2.166 112 N HA -0.139 4.601 4.740 -0.000 0.000 0.186 112 N C 1.856 177.355 175.510 -0.018 0.000 1.019 112 N CA 1.654 54.692 53.050 -0.020 0.000 0.856 112 N CB -0.379 38.127 38.487 0.032 0.000 0.993 112 N HN 0.376 nan 8.380 nan 0.000 0.426 113 A N 0.186 123.020 122.820 0.024 0.000 1.897 113 A HA -0.148 4.172 4.320 -0.000 0.000 0.215 113 A C 2.148 179.662 177.584 -0.117 0.000 1.181 113 A CA 0.893 53.008 52.037 0.130 0.000 0.620 113 A CB -0.970 18.275 19.000 0.409 0.000 0.821 113 A HN 0.372 nan 8.150 nan 0.000 0.443 114 Y N 0.814 120.779 120.300 -0.558 0.000 2.128 114 Y HA -0.186 4.364 4.550 -0.000 0.000 0.284 114 Y C 2.612 178.163 175.900 -0.582 0.000 1.154 114 Y CA 1.563 58.967 58.100 -1.160 0.000 1.149 114 Y CB -0.445 37.332 38.460 -1.138 0.000 0.976 114 Y HN 0.305 nan 8.280 nan 0.000 0.505 115 A N -0.036 122.615 122.820 -0.282 0.000 1.930 115 A HA -0.206 4.114 4.320 -0.000 0.000 0.217 115 A C 2.266 179.709 177.584 -0.234 0.000 1.175 115 A CA 1.664 53.575 52.037 -0.211 0.000 0.627 115 A CB -0.773 18.172 19.000 -0.092 0.000 0.815 115 A HN 0.621 nan 8.150 nan 0.000 0.443 116 Q N -0.864 118.830 119.800 -0.176 0.000 2.079 116 Q HA -0.158 4.182 4.340 -0.000 0.000 0.200 116 Q C 1.950 177.872 176.000 -0.129 0.000 0.974 116 Q CA 1.307 57.047 55.803 -0.105 0.000 0.840 116 Q CB -0.135 28.588 28.738 -0.025 0.000 0.898 116 Q HN 0.660 nan 8.270 nan 0.000 0.430 117 Q N -0.094 119.593 119.800 -0.190 0.000 2.311 117 Q HA 0.026 4.366 4.340 -0.000 0.000 0.203 117 Q C 0.059 175.892 176.000 -0.279 0.000 0.954 117 Q CA 0.617 56.326 55.803 -0.156 0.000 0.885 117 Q CB 0.425 29.163 28.738 0.000 0.000 0.963 117 Q HN 0.371 nan 8.270 nan 0.000 0.471 118 N N 0.278 118.692 118.700 -0.478 0.000 2.672 118 N HA 0.130 4.870 4.740 -0.000 0.000 0.295 118 N C -2.245 173.070 175.510 -0.325 0.000 1.924 118 N CA -0.821 51.944 53.050 -0.474 0.000 0.851 118 N CB 1.362 39.330 38.487 -0.865 0.000 1.281 118 N HN 0.055 nan 8.380 nan 0.000 0.494 119 P HA -0.119 nan 4.420 nan 0.000 0.223 119 P C 0.915 178.157 177.300 -0.098 0.000 1.151 119 P CA 1.151 64.171 63.100 -0.133 0.000 0.787 119 P CB 0.262 31.902 31.700 -0.099 0.000 0.788 120 D N 0.228 120.570 120.400 -0.095 0.000 2.221 120 D HA -0.189 4.451 4.640 -0.000 0.000 0.204 120 D C 1.014 177.280 176.300 -0.057 0.000 0.982 120 D CA 1.044 55.004 54.000 -0.068 0.000 0.857 120 D CB -1.024 39.739 40.800 -0.062 0.000 0.934 120 D HN 0.134 nan 8.370 nan 0.000 0.475 121 D N -0.108 120.255 120.400 -0.062 0.000 2.340 121 D HA 0.068 4.708 4.640 -0.000 0.000 0.220 121 D C 0.376 176.673 176.300 -0.006 0.000 1.039 121 D CA -0.010 53.981 54.000 -0.016 0.000 0.866 121 D CB 0.675 41.506 40.800 0.052 0.000 0.913 121 D HN 0.276 nan 8.370 nan 0.000 0.523 122 I N 0.925 121.479 120.570 -0.027 0.000 2.321 122 I HA 0.098 4.268 4.170 -0.000 0.000 0.291 122 I C 0.770 176.868 176.117 -0.032 0.000 0.998 122 I CA -0.689 60.593 61.300 -0.029 0.000 1.227 122 I CB 1.260 39.237 38.000 -0.039 0.000 1.368 122 I HN -0.278 nan 8.210 nan 0.000 0.466 123 S N 7.839 123.521 115.700 -0.030 0.000 2.549 123 S HA 0.150 4.620 4.470 -0.000 0.000 0.286 123 S C -1.218 173.375 174.600 -0.012 0.000 1.314 123 S CA -0.781 57.405 58.200 -0.024 0.000 1.062 123 S CB 0.772 63.953 63.200 -0.031 0.000 0.865 123 S HN 0.387 nan 8.310 nan 0.000 0.498 124 P HA -0.188 nan 4.420 nan 0.000 0.217 124 P C 0.748 178.059 177.300 0.018 0.000 1.162 124 P CA 1.642 64.740 63.100 -0.002 0.000 0.901 124 P CB -0.072 31.629 31.700 0.001 0.000 0.793 125 D N -1.098 119.336 120.400 0.056 0.000 2.349 125 D HA -0.070 4.570 4.640 -0.000 0.000 0.224 125 D C 1.327 177.790 176.300 0.271 0.000 1.029 125 D CA 0.453 54.537 54.000 0.141 0.000 0.879 125 D CB -0.960 39.956 40.800 0.194 0.000 0.906 125 D HN 0.227 nan 8.370 nan 0.000 0.528 126 V N -3.092 116.915 119.914 0.155 0.000 3.621 126 V HA 0.289 4.409 4.120 -0.000 0.000 0.285 126 V C 2.045 178.145 176.094 0.010 0.000 1.346 126 V CA -0.198 62.201 62.300 0.165 0.000 1.104 126 V CB -0.468 31.420 31.823 0.108 0.000 0.913 126 V HN -0.120 nan 8.190 nan 0.000 0.432 127 R N 1.817 122.299 120.500 -0.029 0.000 2.105 127 R HA -0.193 4.147 4.340 -0.000 0.000 0.239 127 R C 2.434 178.663 176.300 -0.119 0.000 1.135 127 R CA 2.228 58.289 56.100 -0.065 0.000 0.967 127 R CB -0.407 29.859 30.300 -0.056 0.000 0.861 127 R HN 0.885 nan 8.270 nan 0.000 0.442 128 Q N 0.235 119.916 119.800 -0.198 0.000 2.437 128 Q HA -0.071 4.269 4.340 -0.000 0.000 0.210 128 Q C 1.597 177.336 176.000 -0.436 0.000 0.972 128 Q CA 1.222 56.835 55.803 -0.316 0.000 0.903 128 Q CB -0.001 28.476 28.738 -0.435 0.000 0.967 128 Q HN 0.172 nan 8.270 nan 0.000 0.486 129 V N 1.283 120.969 119.914 -0.379 0.000 2.453 129 V HA -0.093 4.027 4.120 -0.000 0.000 0.247 129 V C 1.498 177.557 176.094 -0.058 0.000 1.048 129 V CA 0.793 62.956 62.300 -0.229 0.000 1.049 129 V CB -0.440 31.377 31.823 -0.010 0.000 0.672 129 V HN 0.268 nan 8.190 nan 0.000 0.457 130 L N 1.953 123.141 121.223 -0.057 0.000 2.467 130 L HA 0.198 4.538 4.340 -0.000 0.000 0.270 130 L C -1.577 175.283 176.870 -0.017 0.000 1.205 130 L CA -1.207 53.622 54.840 -0.019 0.000 0.828 130 L CB -0.317 41.724 42.059 -0.031 0.000 1.101 130 L HN 0.162 nan 8.230 nan 0.000 0.479 131 P HA 0.179 nan 4.420 nan 0.000 0.274 131 P C -0.875 176.457 177.300 0.053 0.000 1.237 131 P CA -0.374 62.741 63.100 0.025 0.000 0.793 131 P CB 1.264 32.981 31.700 0.028 0.000 0.977 132 V N -1.034 118.928 119.914 0.081 0.000 2.837 132 V HA 0.772 4.892 4.120 -0.000 0.000 0.310 132 V C 0.165 176.312 176.094 0.089 0.000 1.059 132 V CA -0.632 61.747 62.300 0.131 0.000 1.004 132 V CB 1.024 33.010 31.823 0.271 0.000 1.045 132 V HN 0.813 nan 8.190 nan 0.000 0.465 133 S N 1.132 116.861 115.700 0.050 0.000 2.634 133 S HA 0.684 5.154 4.470 -0.000 0.000 0.296 133 S C 1.112 175.683 174.600 -0.048 0.000 1.104 133 S CA -0.132 58.052 58.200 -0.027 0.000 0.920 133 S CB 1.174 64.300 63.200 -0.123 0.000 1.111 133 S HN 1.584 nan 8.310 nan 0.000 0.493 134 G N 0.832 109.581 108.800 -0.085 0.000 2.505 134 G HA2 -0.157 3.803 3.960 -0.000 0.000 0.220 134 G HA3 -0.157 3.803 3.960 -0.000 0.000 0.220 134 G C 1.448 176.237 174.900 -0.187 0.000 1.145 134 G CA 1.141 46.221 45.100 -0.033 0.000 0.761 134 G HN 1.224 nan 8.290 nan 0.000 0.571 135 A N 0.724 123.197 122.820 -0.579 0.000 1.930 135 A HA -0.009 4.311 4.320 -0.000 0.000 0.217 135 A C 2.091 179.581 177.584 -0.156 0.000 1.175 135 A CA 1.913 53.726 52.037 -0.373 0.000 0.627 135 A CB -0.320 18.409 19.000 -0.451 0.000 0.815 135 A HN 0.298 nan 8.150 nan 0.000 0.443 136 D N 0.032 120.324 120.400 -0.181 0.000 2.123 136 D HA -0.127 4.513 4.640 -0.000 0.000 0.196 136 D C 2.079 178.109 176.300 -0.450 0.000 0.992 136 D CA 1.590 55.439 54.000 -0.251 0.000 0.833 136 D CB -0.368 40.309 40.800 -0.205 0.000 0.954 136 D HN 0.249 nan 8.370 nan 0.000 0.455 137 V N 0.920 120.651 119.914 -0.305 0.000 2.343 137 V HA -0.200 3.920 4.120 -0.000 0.000 0.247 137 V C 2.709 178.816 176.094 0.022 0.000 1.051 137 V CA 1.019 63.215 62.300 -0.173 0.000 1.036 137 V CB -0.481 31.409 31.823 0.113 0.000 0.654 137 V HN 0.051 nan 8.190 nan 0.000 0.451 138 V N 0.268 120.243 119.914 0.101 0.000 2.427 138 V HA -0.217 3.903 4.120 -0.000 0.000 0.248 138 V C 2.689 178.908 176.094 0.209 0.000 1.051 138 V CA 1.903 64.340 62.300 0.228 0.000 1.048 138 V CB -1.040 30.971 31.823 0.313 0.000 0.666 138 V HN 0.554 nan 8.190 nan 0.000 0.456 139 A N -0.319 122.555 122.820 0.091 0.000 1.898 139 A HA -0.288 4.032 4.320 -0.000 0.000 0.216 139 A C 2.107 179.772 177.584 0.133 0.000 1.181 139 A CA 2.218 54.306 52.037 0.086 0.000 0.620 139 A CB -0.832 18.172 19.000 0.006 0.000 0.819 139 A HN 0.760 nan 8.150 nan 0.000 0.442 140 H N -0.110 118.958 119.070 -0.004 0.000 2.353 140 H HA 0.057 4.612 4.556 -0.000 0.000 0.300 140 H C 2.101 177.533 175.328 0.173 0.000 1.090 140 H CA 1.917 58.017 56.048 0.087 0.000 1.327 140 H CB -0.213 29.607 29.762 0.097 0.000 1.383 140 H HN 0.375 nan 8.280 nan 0.000 0.508 141 A N -0.153 122.799 122.820 0.221 0.000 1.902 141 A HA -0.232 4.088 4.320 -0.000 0.000 0.217 141 A C 2.259 180.002 177.584 0.265 0.000 1.181 141 A CA 1.911 54.083 52.037 0.225 0.000 0.623 141 A CB -1.020 18.155 19.000 0.291 0.000 0.818 141 A HN 0.714 nan 8.150 nan 0.000 0.443 142 H N 0.712 119.907 119.070 0.208 0.000 2.321 142 H HA -0.152 4.404 4.556 -0.000 0.000 0.300 142 H C 2.172 177.621 175.328 0.201 0.000 1.087 142 H CA 2.219 58.403 56.048 0.227 0.000 1.319 142 H CB -0.214 29.539 29.762 -0.015 0.000 1.379 142 H HN 0.518 nan 8.280 nan 0.000 0.501 143 R N -0.035 120.474 120.500 0.015 0.000 2.092 143 R HA -0.056 4.284 4.340 -0.000 0.000 0.231 143 R C 2.140 178.466 176.300 0.045 0.000 1.119 143 R CA 1.579 57.676 56.100 -0.005 0.000 0.970 143 R CB -0.906 29.392 30.300 -0.003 0.000 0.864 143 R HN 0.386 nan 8.270 nan 0.000 0.440 144 L N -0.075 121.133 121.223 -0.025 0.000 1.994 144 L HA -0.042 4.298 4.340 -0.000 0.000 0.208 144 L C 2.026 179.000 176.870 0.173 0.000 1.071 144 L CA 1.848 56.693 54.840 0.007 0.000 0.745 144 L CB -0.404 41.630 42.059 -0.041 0.000 0.892 144 L HN 0.276 nan 8.230 nan 0.000 0.431 145 M N -0.543 119.179 119.600 0.203 0.000 2.064 145 M HA -0.126 4.354 4.480 -0.000 0.000 0.260 145 M C 2.106 178.488 176.300 0.137 0.000 1.073 145 M CA 1.877 57.314 55.300 0.228 0.000 1.124 145 M CB -1.713 31.012 32.600 0.209 0.000 1.326 145 M HN 0.335 nan 8.290 nan 0.000 0.410 146 N N -1.059 117.663 118.700 0.038 0.000 2.376 146 N HA 0.001 4.741 4.740 -0.000 0.000 0.177 146 N C 0.707 175.875 175.510 -0.569 0.000 1.024 146 N CA 0.744 53.637 53.050 -0.262 0.000 0.893 146 N CB 0.100 38.402 38.487 -0.309 0.000 0.980 146 N HN 0.187 nan 8.380 nan 0.000 0.439 147 F N -0.597 119.354 119.950 0.002 0.000 2.735 147 F HA 0.428 4.955 4.527 -0.000 0.000 0.308 147 F C 0.930 176.852 175.800 0.203 0.000 1.112 147 F CA -0.175 57.908 58.000 0.138 0.000 1.235 147 F CB 0.545 39.548 39.000 0.005 0.000 1.027 147 F HN -0.066 nan 8.300 nan 0.000 0.528 148 L N -2.527 118.795 121.223 0.165 0.000 2.678 148 L HA 0.099 4.439 4.340 -0.000 0.000 0.187 148 L C 1.567 178.419 176.870 -0.029 0.000 1.073 148 L CA 0.322 55.174 54.840 0.021 0.000 0.883 148 L CB -0.229 41.771 42.059 -0.099 0.000 1.501 148 L HN 0.017 nan 8.230 nan 0.000 0.488 149 Y N 0.150 120.463 120.300 0.020 0.000 2.114 149 Y HA -0.207 4.343 4.550 -0.000 0.000 0.284 149 Y C 2.461 178.355 175.900 -0.008 0.000 1.119 149 Y CA 1.690 59.792 58.100 0.005 0.000 1.108 149 Y CB -0.073 38.392 38.460 0.007 0.000 0.995 149 Y HN -0.171 nan 8.280 nan 0.000 0.491 150 V N -0.459 119.539 119.914 0.140 0.000 2.255 150 V HA -0.099 4.021 4.120 -0.000 0.000 0.243 150 V C 0.778 176.883 176.094 0.019 0.000 1.038 150 V CA 1.320 63.645 62.300 0.042 0.000 1.008 150 V CB -0.856 30.950 31.823 -0.029 0.000 0.645 150 V HN 0.311 nan 8.190 nan 0.000 0.449 151 A N 0.874 123.687 122.820 -0.011 0.000 2.328 151 A HA 0.619 4.939 4.320 -0.000 0.000 0.318 151 A C 0.188 177.932 177.584 0.268 0.000 1.347 151 A CA -0.165 51.930 52.037 0.097 0.000 0.842 151 A CB 0.516 19.531 19.000 0.025 0.000 1.148 151 A HN 0.443 nan 8.150 nan 0.000 0.499 152 S N 2.925 118.697 115.700 0.119 0.000 2.616 152 S HA 0.567 5.037 4.470 -0.000 0.000 0.277 152 S C -1.635 172.748 174.600 -0.363 0.000 1.234 152 S CA -1.173 56.999 58.200 -0.046 0.000 1.028 152 S CB 1.129 64.269 63.200 -0.100 0.000 0.988 152 S HN 0.417 nan 8.310 nan 0.000 0.522 153 P HA -0.024 nan 4.420 nan 0.000 0.218 153 P C 1.598 178.503 177.300 -0.658 0.000 1.148 153 P CA 1.613 63.776 63.100 -1.562 0.000 0.822 153 P CB -0.546 30.262 31.700 -1.487 0.000 0.784 154 G N 0.425 108.987 108.800 -0.396 0.000 2.421 154 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.216 154 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.216 154 G C 1.859 176.671 174.900 -0.147 0.000 1.171 154 G CA 0.339 45.305 45.100 -0.223 0.000 0.775 154 G HN 0.211 nan 8.290 nan 0.000 0.543 155 R N -0.419 120.010 120.500 -0.118 0.000 2.115 155 R HA -0.024 4.316 4.340 -0.000 0.000 0.230 155 R C 2.764 179.056 176.300 -0.014 0.000 1.111 155 R CA 1.545 57.618 56.100 -0.046 0.000 0.976 155 R CB -0.367 29.925 30.300 -0.012 0.000 0.870 155 R HN 0.293 nan 8.270 nan 0.000 0.445 156 T N 1.026 115.574 114.554 -0.010 0.000 2.851 156 T HA 0.025 4.375 4.350 -0.000 0.000 0.262 156 T C 1.646 176.370 174.700 0.039 0.000 1.043 156 T CA 0.794 62.944 62.100 0.082 0.000 1.140 156 T CB 0.091 69.130 68.868 0.286 0.000 0.872 156 T HN 0.122 nan 8.240 nan 0.000 0.446 157 L N 0.284 121.483 121.223 -0.039 0.000 2.558 157 L HA 0.291 4.631 4.340 -0.000 0.000 0.225 157 L C 1.689 178.541 176.870 -0.029 0.000 1.128 157 L CA 0.227 55.051 54.840 -0.026 0.000 0.868 157 L CB -0.221 41.795 42.059 -0.072 0.000 1.006 157 L HN 0.461 nan 8.230 nan 0.000 0.454 158 G N 0.475 109.254 108.800 -0.036 0.000 2.160 158 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.244 158 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.244 158 G C 0.205 175.081 174.900 -0.039 0.000 1.022 158 G CA 0.315 45.398 45.100 -0.028 0.000 0.741 158 G HN 0.451 nan 8.290 nan 0.000 0.508 159 E N -1.178 118.985 120.200 -0.062 0.000 3.597 159 E HA 0.722 5.072 4.350 -0.000 0.000 0.372 159 E C 1.453 178.015 176.600 -0.063 0.000 0.630 159 E CA -0.282 56.079 56.400 -0.066 0.000 2.363 159 E CB 0.540 30.186 29.700 -0.089 0.000 2.062 159 E HN 0.562 nan 8.360 nan 0.000 0.569 160 G N -0.167 108.591 108.800 -0.070 0.000 3.450 160 G HA2 -0.007 3.953 3.960 -0.000 0.000 0.147 160 G HA3 -0.007 3.953 3.960 -0.000 0.000 0.147 160 G C -0.865 173.996 174.900 -0.066 0.000 1.269 160 G CA -0.448 44.617 45.100 -0.060 0.000 1.388 160 G HN 0.325 nan 8.290 nan 0.000 0.731 161 D N 3.238 123.603 120.400 -0.058 0.000 2.601 161 D HA 0.287 4.927 4.640 -0.000 0.000 0.229 161 D C -1.348 174.911 176.300 -0.070 0.000 1.140 161 D CA -0.233 53.733 54.000 -0.056 0.000 0.862 161 D CB 0.886 41.657 40.800 -0.049 0.000 1.192 161 D HN 0.098 nan 8.370 nan 0.000 0.480 162 P HA 0.216 nan 4.420 nan 0.000 0.272 162 P C -2.401 174.850 177.300 -0.082 0.000 1.240 162 P CA -0.928 62.125 63.100 -0.078 0.000 0.791 162 P CB -0.645 31.016 31.700 -0.066 0.000 0.978 163 P HA -0.045 nan 4.420 nan 0.000 0.271 163 P C -0.265 176.988 177.300 -0.079 0.000 1.197 163 P CA 0.828 63.873 63.100 -0.092 0.000 0.777 163 P CB 0.073 31.718 31.700 -0.091 0.000 0.827 164 D N 0.407 120.757 120.400 -0.085 0.000 3.216 164 D HA 0.244 4.884 4.640 -0.000 0.000 0.348 164 D C -1.254 174.998 176.300 -0.080 0.000 1.407 164 D CA -0.071 53.885 54.000 -0.074 0.000 0.744 164 D CB -0.664 40.094 40.800 -0.070 0.000 1.264 164 D HN 0.097 nan 8.370 nan 0.000 0.543 165 L N 1.208 122.382 121.223 -0.082 0.000 2.488 165 L HA 0.759 5.099 4.340 -0.000 0.000 0.250 165 L C -0.035 176.800 176.870 -0.058 0.000 1.280 165 L CA -0.416 54.372 54.840 -0.086 0.000 0.929 165 L CB 1.167 43.146 42.059 -0.133 0.000 1.200 165 L HN 0.178 nan 8.230 nan 0.000 0.495 166 A N 0.000 122.793 122.820 -0.045 0.000 2.254 166 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 166 A CA 0.000 52.017 52.037 -0.032 0.000 0.836 166 A CB 0.000 18.984 19.000 -0.026 0.000 0.831 166 A HN 0.000 nan 8.150 nan 0.000 0.486