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 2ae4_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 TLGQGDPPDL 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 0.000 177.302 177.300 0.003 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 1.918 121.720 119.800 0.004 0.000 2.286 7 Q HA 0.449 4.789 4.340 -0.000 0.000 0.290 7 Q C -0.024 175.980 176.000 0.006 0.000 1.049 7 Q CA 0.231 56.037 55.803 0.005 0.000 0.923 7 Q CB 0.713 29.455 28.738 0.005 0.000 1.183 7 Q HN 0.592 nan 8.270 nan 0.000 0.383 8 A N 5.749 128.573 122.820 0.007 0.000 2.304 8 A HA 0.579 4.899 4.320 -0.000 0.000 0.271 8 A C -2.013 175.577 177.584 0.010 0.000 1.091 8 A CA -1.218 50.824 52.037 0.008 0.000 0.812 8 A CB -0.088 18.917 19.000 0.008 0.000 1.056 8 A HN 0.809 nan 8.150 nan 0.000 0.489 9 P HA 0.340 nan 4.420 nan 0.000 0.277 9 P C -0.007 177.304 177.300 0.018 0.000 1.276 9 P CA -0.367 62.742 63.100 0.014 0.000 0.788 9 P CB 0.160 31.869 31.700 0.015 0.000 1.114 10 I N -2.632 117.952 120.570 0.023 0.000 2.882 10 I HA 0.396 4.566 4.170 -0.000 0.000 0.286 10 I C 0.354 176.492 176.117 0.036 0.000 1.139 10 I CA -1.055 60.262 61.300 0.029 0.000 1.379 10 I CB 0.109 38.128 38.000 0.032 0.000 1.410 10 I HN 0.277 nan 8.210 nan 0.000 0.594 11 A N 4.347 127.191 122.820 0.040 0.000 2.524 11 A HA 0.488 4.808 4.320 -0.000 0.000 0.250 11 A C 0.633 178.259 177.584 0.069 0.000 1.078 11 A CA 0.037 52.101 52.037 0.045 0.000 0.761 11 A CB -0.437 18.588 19.000 0.042 0.000 1.012 11 A HN 1.113 nan 8.150 nan 0.000 0.500 12 A N 2.537 125.395 122.820 0.064 0.000 2.462 12 A HA 0.418 4.738 4.320 -0.000 0.000 0.243 12 A C -0.075 177.586 177.584 0.127 0.000 1.076 12 A CA -0.116 51.975 52.037 0.091 0.000 0.773 12 A CB -0.124 18.913 19.000 0.061 0.000 1.010 12 A HN 1.001 nan 8.150 nan 0.000 0.493 13 Y N 2.186 122.517 120.300 0.050 0.000 2.359 13 Y HA 0.314 4.864 4.550 -0.000 0.000 0.330 13 Y C 0.076 176.013 175.900 0.062 0.000 1.143 13 Y CA 0.105 58.241 58.100 0.061 0.000 1.318 13 Y CB 0.772 39.296 38.460 0.106 0.000 1.234 13 Y HN 0.468 nan 8.280 nan 0.000 0.522 14 K N 8.331 128.406 120.400 -0.542 0.000 2.334 14 K HA 0.335 4.655 4.320 -0.000 0.000 0.265 14 K C -2.717 173.527 176.600 -0.593 0.000 1.039 14 K CA -2.031 54.032 56.287 -0.373 0.000 0.920 14 K CB 0.942 33.301 32.500 -0.234 0.000 1.160 14 K HN 0.505 nan 8.250 nan 0.000 0.451 15 P HA 0.213 nan 4.420 nan 0.000 0.268 15 P C 0.502 177.757 177.300 -0.076 0.000 1.204 15 P CA -0.235 62.832 63.100 -0.055 0.000 0.768 15 P CB 0.837 32.667 31.700 0.217 0.000 0.842 16 R N 0.591 121.054 120.500 -0.061 0.000 2.335 16 R HA 0.172 4.512 4.340 -0.000 0.000 0.210 16 R C 0.540 176.834 176.300 -0.010 0.000 0.892 16 R CA 0.376 56.449 56.100 -0.045 0.000 1.048 16 R CB 0.362 30.627 30.300 -0.059 0.000 1.067 16 R HN 0.624 nan 8.270 nan 0.000 0.524 17 S N 0.045 115.754 115.700 0.014 0.000 2.595 17 S HA 0.413 4.883 4.470 -0.000 0.000 0.281 17 S C -0.903 173.724 174.600 0.046 0.000 1.117 17 S CA -1.023 57.187 58.200 0.016 0.000 0.873 17 S CB 2.131 65.333 63.200 0.003 0.000 1.108 17 S HN -0.084 nan 8.310 nan 0.000 0.477 18 N N 2.431 121.147 118.700 0.027 0.000 2.419 18 N HA 0.428 5.168 4.740 -0.000 0.000 0.264 18 N C -0.661 174.867 175.510 0.029 0.000 1.031 18 N CA -0.227 52.846 53.050 0.039 0.000 0.951 18 N CB 0.859 39.344 38.487 -0.004 0.000 1.101 18 N HN 0.850 nan 8.380 nan 0.000 0.488 19 E N 0.909 121.151 120.200 0.071 0.000 2.380 19 E HA 0.385 4.735 4.350 -0.000 0.000 0.281 19 E C -1.252 175.402 176.600 0.089 0.000 0.999 19 E CA -0.706 55.725 56.400 0.052 0.000 0.800 19 E CB 1.037 30.764 29.700 0.044 0.000 1.228 19 E HN 0.271 nan 8.360 nan 0.000 0.436 20 I N 2.623 123.204 120.570 0.019 0.000 2.321 20 I HA 0.248 4.418 4.170 -0.000 0.000 0.291 20 I C -0.326 175.795 176.117 0.006 0.000 0.998 20 I CA -0.904 60.353 61.300 -0.072 0.000 1.227 20 I CB 0.821 38.652 38.000 -0.282 0.000 1.368 20 I HN 0.358 nan 8.210 nan 0.000 0.466 21 L N 6.195 127.461 121.223 0.072 0.000 2.259 21 L HA 0.324 4.664 4.340 -0.000 0.000 0.288 21 L C -0.920 176.025 176.870 0.125 0.000 1.051 21 L CA -0.440 54.467 54.840 0.111 0.000 0.824 21 L CB 0.153 42.259 42.059 0.078 0.000 1.206 21 L HN 0.531 nan 8.230 nan 0.000 0.429 22 W N 2.570 123.955 121.300 0.141 0.000 2.376 22 W HA 0.262 4.922 4.660 -0.000 0.000 0.322 22 W C 0.652 177.237 176.519 0.111 0.000 1.160 22 W CA -0.330 57.112 57.345 0.162 0.000 1.218 22 W CB 0.848 30.382 29.460 0.123 0.000 1.205 22 W HN 0.473 nan 8.180 nan 0.000 0.559 23 D N 0.297 120.933 120.400 0.393 0.000 2.529 23 D HA 0.260 4.900 4.640 -0.000 0.000 0.273 23 D C 1.391 177.809 176.300 0.196 0.000 1.197 23 D CA -0.554 53.591 54.000 0.242 0.000 1.070 23 D CB 0.289 41.246 40.800 0.262 0.000 1.134 23 D HN 0.493 nan 8.370 nan 0.000 0.590 24 G N -1.531 107.324 108.800 0.092 0.000 2.559 24 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.216 24 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.216 24 G C 0.706 175.467 174.900 -0.232 0.000 1.126 24 G CA 0.356 45.406 45.100 -0.083 0.000 0.778 24 G HN 0.484 nan 8.290 nan 0.000 0.543 25 Y N -0.054 120.309 120.300 0.106 0.000 2.493 25 Y HA 0.355 4.905 4.550 -0.000 0.000 0.275 25 Y C 1.847 177.820 175.900 0.122 0.000 1.183 25 Y CA -0.151 58.007 58.100 0.096 0.000 1.258 25 Y CB 0.483 38.997 38.460 0.089 0.000 1.108 25 Y HN 0.206 nan 8.280 nan 0.000 0.521 26 G N 0.652 109.606 108.800 0.258 0.000 2.198 26 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.257 26 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.257 26 G C -0.386 174.802 174.900 0.480 0.000 1.042 26 G CA 0.141 45.423 45.100 0.304 0.000 0.791 26 G HN 0.124 nan 8.290 nan 0.000 0.502 27 V N 2.378 122.548 119.914 0.427 0.000 2.406 27 V HA 0.485 4.605 4.120 -0.000 0.000 0.272 27 V C -1.374 174.854 176.094 0.222 0.000 1.043 27 V CA -1.415 61.046 62.300 0.269 0.000 0.915 27 V CB 1.666 33.589 31.823 0.167 0.000 0.988 27 V HN 0.279 nan 8.190 nan 0.000 0.466 28 P HA 0.295 nan 4.420 nan 0.000 0.286 28 P C -0.884 176.172 177.300 -0.406 0.000 1.269 28 P CA -0.266 62.472 63.100 -0.603 0.000 0.787 28 P CB 0.553 31.581 31.700 -1.119 0.000 0.920 29 H N 3.856 122.731 119.070 -0.325 0.000 2.661 29 H HA 0.365 4.921 4.556 -0.000 0.000 0.290 29 H C 0.022 175.134 175.328 -0.361 0.000 1.082 29 H CA -0.643 55.224 56.048 -0.302 0.000 1.234 29 H CB 0.716 30.412 29.762 -0.110 0.000 1.387 29 H HN 0.304 nan 8.280 nan 0.000 0.476 30 I N 4.136 124.476 120.570 -0.383 0.000 2.304 30 I HA 0.102 4.272 4.170 -0.000 0.000 0.291 30 I C -0.605 175.294 176.117 -0.363 0.000 1.018 30 I CA -0.393 60.748 61.300 -0.266 0.000 1.260 30 I CB 0.311 38.180 38.000 -0.218 0.000 1.390 30 I HN 0.394 nan 8.210 nan 0.000 0.475 31 Y N 4.506 124.797 120.300 -0.016 0.000 2.328 31 Y HA 0.688 5.238 4.550 -0.000 0.000 0.337 31 Y C 0.685 176.606 175.900 0.035 0.000 0.966 31 Y CA -0.783 57.338 58.100 0.035 0.000 1.136 31 Y CB 1.968 40.475 38.460 0.079 0.000 1.170 31 Y HN 0.564 nan 8.280 nan 0.000 0.470 32 G N 0.603 109.495 108.800 0.153 0.000 2.524 32 G HA2 0.444 4.404 3.960 -0.000 0.000 0.310 32 G HA3 0.444 4.404 3.960 -0.000 0.000 0.310 32 G C 0.405 175.366 174.900 0.102 0.000 1.279 32 G CA -0.836 44.331 45.100 0.111 0.000 0.974 32 G HN 0.679 nan 8.290 nan 0.000 0.484 33 V N -1.461 118.495 119.914 0.070 0.000 3.041 33 V HA 0.220 4.340 4.120 -0.000 0.000 0.260 33 V C 0.372 176.493 176.094 0.045 0.000 1.105 33 V CA 1.431 63.758 62.300 0.045 0.000 1.125 33 V CB -1.257 30.578 31.823 0.020 0.000 0.730 33 V HN 0.731 nan 8.190 nan 0.000 0.479 34 D N -2.581 117.856 120.400 0.062 0.000 2.677 34 D HA 0.650 5.290 4.640 -0.000 0.000 0.298 34 D C 0.772 177.142 176.300 0.116 0.000 1.250 34 D CA -0.053 53.990 54.000 0.071 0.000 0.888 34 D CB 1.119 41.949 40.800 0.050 0.000 1.397 34 D HN 0.089 nan 8.370 nan 0.000 0.461 35 A N -0.395 122.506 122.820 0.135 0.000 1.858 35 A HA 0.039 4.359 4.320 -0.000 0.000 0.216 35 A C -0.642 177.132 177.584 0.317 0.000 1.190 35 A CA 1.990 54.171 52.037 0.239 0.000 0.617 35 A CB -1.871 17.253 19.000 0.206 0.000 0.827 35 A HN 0.597 nan 8.150 nan 0.000 0.443 36 P HA -0.103 nan 4.420 nan 0.000 0.216 36 P C 1.665 179.119 177.300 0.257 0.000 1.150 36 P CA 1.804 65.010 63.100 0.177 0.000 0.837 36 P CB -0.138 31.608 31.700 0.076 0.000 0.786 37 S N -0.452 115.353 115.700 0.174 0.000 2.368 37 S HA -0.136 4.334 4.470 -0.000 0.000 0.225 37 S C 2.067 176.802 174.600 0.224 0.000 1.030 37 S CA 1.419 59.705 58.200 0.143 0.000 0.999 37 S CB -1.051 62.188 63.200 0.065 0.000 0.844 37 S HN 0.161 nan 8.310 nan 0.000 0.459 38 A N 0.662 123.609 122.820 0.212 0.000 1.930 38 A HA 0.020 4.340 4.320 -0.000 0.000 0.217 38 A C 1.820 179.521 177.584 0.195 0.000 1.175 38 A CA 1.139 53.259 52.037 0.137 0.000 0.627 38 A CB -0.809 18.212 19.000 0.034 0.000 0.815 38 A HN 0.451 nan 8.150 nan 0.000 0.443 39 F N -1.696 118.390 119.950 0.228 0.000 2.171 39 F HA -0.126 4.401 4.527 -0.000 0.000 0.300 39 F C 2.182 178.245 175.800 0.438 0.000 1.090 39 F CA 1.559 59.776 58.000 0.363 0.000 1.293 39 F CB -0.753 38.408 39.000 0.267 0.000 1.013 39 F HN 0.452 nan 8.300 nan 0.000 0.486 40 Y N 0.538 121.064 120.300 0.377 0.000 2.145 40 Y HA -0.129 4.421 4.550 -0.000 0.000 0.286 40 Y C 2.529 178.563 175.900 0.224 0.000 1.145 40 Y CA 1.571 59.824 58.100 0.255 0.000 1.148 40 Y CB -0.880 37.692 38.460 0.187 0.000 0.981 40 Y HN 0.008 nan 8.280 nan 0.000 0.507 41 G N -0.724 108.335 108.800 0.431 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 1.483 176.521 174.900 0.230 0.000 1.141 41 G CA 1.149 46.404 45.100 0.258 0.000 0.763 41 G HN 0.539 nan 8.290 nan 0.000 0.554 42 Y N 2.091 122.441 120.300 0.084 0.000 2.220 42 Y HA 0.058 4.608 4.550 -0.000 0.000 0.291 42 Y C 2.733 178.644 175.900 0.017 0.000 1.129 42 Y CA 0.831 58.977 58.100 0.077 0.000 1.161 42 Y CB -0.739 37.800 38.460 0.132 0.000 0.997 42 Y HN 0.118 nan 8.280 nan 0.000 0.522 43 G N -0.017 108.657 108.800 -0.209 0.000 2.418 43 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.217 43 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.217 43 G C 1.715 176.361 174.900 -0.424 0.000 1.158 43 G CA 0.728 45.270 45.100 -0.931 0.000 0.771 43 G HN 0.614 nan 8.290 nan 0.000 0.545 44 W N 1.951 123.026 121.300 -0.374 0.000 2.318 44 W HA -0.133 4.527 4.660 -0.000 0.000 0.313 44 W C 2.502 178.927 176.519 -0.156 0.000 1.221 44 W CA 2.389 59.614 57.345 -0.201 0.000 1.266 44 W CB -0.636 28.768 29.460 -0.093 0.000 1.150 44 W HN 0.318 nan 8.180 nan 0.000 0.496 45 A N 0.641 123.617 122.820 0.260 0.000 1.902 45 A HA -0.256 4.064 4.320 -0.000 0.000 0.217 45 A C 1.992 179.585 177.584 0.015 0.000 1.181 45 A CA 1.863 54.055 52.037 0.259 0.000 0.623 45 A CB -1.075 17.964 19.000 0.065 0.000 0.818 45 A HN 0.526 nan 8.150 nan 0.000 0.443 46 Q N -0.829 118.883 119.800 -0.146 0.000 2.170 46 Q HA -0.104 4.236 4.340 -0.000 0.000 0.203 46 Q C 2.352 178.159 176.000 -0.322 0.000 0.976 46 Q CA 1.230 56.898 55.803 -0.226 0.000 0.858 46 Q CB -0.311 28.272 28.738 -0.257 0.000 0.907 46 Q HN 0.703 nan 8.270 nan 0.000 0.433 47 A N 1.086 123.631 122.820 -0.458 0.000 1.929 47 A HA -0.165 4.155 4.320 -0.000 0.000 0.216 47 A C 2.008 179.062 177.584 -0.884 0.000 1.176 47 A CA 1.212 52.903 52.037 -0.578 0.000 0.628 47 A CB -0.371 18.292 19.000 -0.561 0.000 0.816 47 A HN 0.214 nan 8.150 nan 0.000 0.444 48 R N -0.073 119.713 120.500 -1.189 0.000 2.081 48 R HA -0.092 4.247 4.340 -0.000 0.000 0.235 48 R C 1.965 177.982 176.300 -0.471 0.000 1.131 48 R CA 2.182 57.654 56.100 -1.047 0.000 0.960 48 R CB -0.250 29.679 30.300 -0.619 0.000 0.856 48 R HN 0.436 nan 8.270 nan 0.000 0.436 49 S N -1.069 114.413 115.700 -0.363 0.000 2.456 49 S HA 0.061 4.531 4.470 -0.000 0.000 0.224 49 S C 0.350 174.676 174.600 -0.456 0.000 1.035 49 S CA 0.323 58.280 58.200 -0.405 0.000 0.940 49 S CB 0.316 63.242 63.200 -0.458 0.000 0.799 49 S HN 0.453 nan 8.310 nan 0.000 0.508 50 H N -0.434 118.552 119.070 -0.140 0.000 2.865 50 H HA 0.350 4.906 4.556 -0.000 0.000 0.247 50 H C 1.621 176.847 175.328 -0.169 0.000 1.181 50 H CA -0.059 55.914 56.048 -0.125 0.000 0.975 50 H CB -0.463 29.245 29.762 -0.090 0.000 1.899 50 H HN 0.318 nan 8.280 nan 0.000 0.651 51 G N 1.137 109.856 108.800 -0.135 0.000 2.529 51 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.219 51 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.219 51 G C 1.359 176.187 174.900 -0.119 0.000 1.177 51 G CA 1.192 46.188 45.100 -0.172 0.000 0.773 51 G HN 0.270 nan 8.290 nan 0.000 0.573 52 D N 0.428 120.780 120.400 -0.080 0.000 2.104 52 D HA -0.094 4.546 4.640 -0.000 0.000 0.194 52 D C 2.343 178.587 176.300 -0.092 0.000 0.994 52 D CA 1.048 55.003 54.000 -0.074 0.000 0.830 52 D CB -0.513 40.249 40.800 -0.063 0.000 0.959 52 D HN 0.457 nan 8.370 nan 0.000 0.452 53 N N -0.246 118.405 118.700 -0.082 0.000 2.354 53 N HA 0.029 4.769 4.740 -0.000 0.000 0.179 53 N C 1.938 177.397 175.510 -0.084 0.000 1.021 53 N CA 0.026 53.026 53.050 -0.083 0.000 0.887 53 N CB 0.297 38.739 38.487 -0.074 0.000 0.974 53 N HN 0.126 nan 8.380 nan 0.000 0.437 54 I N 1.030 121.514 120.570 -0.143 0.000 2.163 54 I HA -0.255 3.915 4.170 -0.000 0.000 0.240 54 I C 1.967 177.869 176.117 -0.358 0.000 1.081 54 I CA 1.042 62.158 61.300 -0.306 0.000 1.353 54 I CB -0.210 37.546 38.000 -0.407 0.000 1.054 54 I HN 0.139 nan 8.210 nan 0.000 0.407 55 L N 0.194 121.285 121.223 -0.221 0.000 2.042 55 L HA -0.243 4.097 4.340 -0.000 0.000 0.210 55 L C 2.774 179.731 176.870 0.146 0.000 1.076 55 L CA 1.403 56.212 54.840 -0.052 0.000 0.749 55 L CB -0.621 41.432 42.059 -0.010 0.000 0.893 55 L HN 0.221 nan 8.230 nan 0.000 0.432 56 R N 0.378 120.905 120.500 0.045 0.000 2.081 56 R HA -0.163 4.177 4.340 -0.000 0.000 0.235 56 R C 2.333 178.761 176.300 0.213 0.000 1.131 56 R CA 1.374 57.453 56.100 -0.035 0.000 0.960 56 R CB -0.173 29.905 30.300 -0.370 0.000 0.856 56 R HN 0.288 nan 8.270 nan 0.000 0.436 57 L N -0.939 120.420 121.223 0.227 0.000 2.093 57 L HA -0.167 4.173 4.340 -0.000 0.000 0.208 57 L C 2.132 179.352 176.870 0.582 0.000 1.085 57 L CA 1.292 56.373 54.840 0.402 0.000 0.755 57 L CB -0.464 41.892 42.059 0.495 0.000 0.904 57 L HN 0.309 nan 8.230 nan 0.000 0.435 58 Y N -0.241 120.245 120.300 0.311 0.000 2.242 58 Y HA -0.189 4.361 4.550 -0.000 0.000 0.291 58 Y C 2.605 178.677 175.900 0.288 0.000 1.137 58 Y CA 0.291 58.557 58.100 0.277 0.000 1.181 58 Y CB -0.446 38.136 38.460 0.203 0.000 0.989 58 Y HN 0.234 nan 8.280 nan 0.000 0.527 59 G N 0.206 109.345 108.800 0.564 0.000 2.446 59 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.217 59 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.217 59 G C 1.326 176.451 174.900 0.375 0.000 1.168 59 G CA 1.057 46.499 45.100 0.570 0.000 0.771 59 G HN 0.395 nan 8.290 nan 0.000 0.551 60 E N 0.519 120.999 120.200 0.466 0.000 2.077 60 E HA -0.050 4.300 4.350 -0.000 0.000 0.193 60 E C 2.836 179.544 176.600 0.180 0.000 0.989 60 E CA 0.796 57.392 56.400 0.327 0.000 0.800 60 E CB -0.169 29.743 29.700 0.354 0.000 0.746 60 E HN 0.426 nan 8.360 nan 0.000 0.452 61 A N 1.114 124.050 122.820 0.193 0.000 2.168 61 A HA -0.072 4.248 4.320 -0.000 0.000 0.215 61 A C 1.876 179.489 177.584 0.048 0.000 1.152 61 A CA 0.482 52.581 52.037 0.104 0.000 0.716 61 A CB -0.190 18.889 19.000 0.130 0.000 0.794 61 A HN 0.047 nan 8.150 nan 0.000 0.465 62 R N -1.249 119.287 120.500 0.060 0.000 2.276 62 R HA 0.076 4.416 4.340 -0.000 0.000 0.203 62 R C 1.324 177.586 176.300 -0.064 0.000 1.017 62 R CA 0.624 56.722 56.100 -0.003 0.000 1.010 62 R CB -0.132 30.175 30.300 0.013 0.000 0.900 62 R HN 0.684 nan 8.270 nan 0.000 0.469 63 G N 1.071 109.835 108.800 -0.059 0.000 2.141 63 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.242 63 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.242 63 G C 0.532 175.331 174.900 -0.168 0.000 0.982 63 G CA 0.061 45.105 45.100 -0.094 0.000 0.662 63 G HN 0.201 nan 8.290 nan 0.000 0.527 64 K N 0.335 120.572 120.400 -0.272 0.000 2.455 64 K HA 0.291 4.611 4.320 -0.000 0.000 0.206 64 K C 2.154 178.351 176.600 -0.671 0.000 1.027 64 K CA 0.463 56.370 56.287 -0.633 0.000 1.113 64 K CB 0.669 32.459 32.500 -1.183 0.000 0.850 64 K HN 0.321 nan 8.250 nan 0.000 0.503 65 G N 1.609 110.293 108.800 -0.193 0.000 2.421 65 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.216 65 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.216 65 G C 1.564 176.488 174.900 0.041 0.000 1.171 65 G CA 1.071 46.227 45.100 0.093 0.000 0.775 65 G HN 0.327 nan 8.290 nan 0.000 0.543 66 A N 0.516 123.350 122.820 0.023 0.000 1.933 66 A HA -0.026 4.294 4.320 -0.000 0.000 0.218 66 A C 2.160 179.699 177.584 -0.076 0.000 1.175 66 A CA 2.057 54.115 52.037 0.035 0.000 0.628 66 A CB -0.391 18.622 19.000 0.021 0.000 0.814 66 A HN 0.513 nan 8.150 nan 0.000 0.444 67 E N -1.583 118.481 120.200 -0.227 0.000 2.072 67 E HA -0.171 4.179 4.350 -0.000 0.000 0.190 67 E C 1.713 178.172 176.600 -0.235 0.000 0.982 67 E CA 1.078 57.333 56.400 -0.242 0.000 0.803 67 E CB -0.203 29.292 29.700 -0.341 0.000 0.755 67 E HN 0.657 nan 8.360 nan 0.000 0.453 68 Y N -1.246 118.709 120.300 -0.575 0.000 2.263 68 Y HA -0.108 4.442 4.550 -0.000 0.000 0.292 68 Y C 1.432 176.754 175.900 -0.962 0.000 1.130 68 Y CA 0.531 58.019 58.100 -1.020 0.000 1.179 68 Y CB -0.094 37.183 38.460 -1.971 0.000 0.998 68 Y HN 0.299 nan 8.280 nan 0.000 0.532 69 W N -0.625 120.653 121.300 -0.037 0.000 2.304 69 W HA 0.526 5.186 4.660 -0.000 0.000 0.326 69 W C 0.896 177.426 176.519 0.019 0.000 0.920 69 W CA 0.339 57.601 57.345 -0.138 0.000 1.518 69 W CB -0.161 28.931 29.460 -0.613 0.000 1.112 69 W HN 0.145 nan 8.180 nan 0.000 0.528 70 G N 1.793 110.703 108.800 0.184 0.000 2.693 70 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.226 70 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.226 70 G C -1.469 173.572 174.900 0.235 0.000 1.354 70 G CA -0.244 44.960 45.100 0.174 0.000 0.873 70 G HN -0.159 nan 8.290 nan 0.000 0.562 71 P HA -0.046 nan 4.420 nan 0.000 0.217 71 P C 1.181 178.560 177.300 0.132 0.000 1.148 71 P CA 1.858 65.033 63.100 0.126 0.000 0.834 71 P CB -0.068 31.682 31.700 0.083 0.000 0.783 72 D N -2.520 117.984 120.400 0.173 0.000 2.310 72 D HA -0.113 4.527 4.640 -0.000 0.000 0.212 72 D C 1.009 177.229 176.300 -0.133 0.000 0.965 72 D CA 1.080 55.089 54.000 0.014 0.000 0.879 72 D CB -0.358 40.425 40.800 -0.029 0.000 0.921 72 D HN 0.348 nan 8.370 nan 0.000 0.510 73 Y N 0.105 120.468 120.300 0.105 0.000 2.467 73 Y HA 0.179 4.729 4.550 -0.000 0.000 0.250 73 Y C 2.000 177.955 175.900 0.091 0.000 1.155 73 Y CA -0.320 57.857 58.100 0.129 0.000 1.249 73 Y CB 0.381 38.995 38.460 0.256 0.000 1.146 73 Y HN -0.088 nan 8.280 nan 0.000 0.524 74 E N 0.078 120.379 120.200 0.168 0.000 2.152 74 E HA -0.166 4.184 4.350 -0.000 0.000 0.192 74 E C 1.651 178.298 176.600 0.079 0.000 0.983 74 E CA 0.838 57.304 56.400 0.109 0.000 0.818 74 E CB 0.309 30.055 29.700 0.078 0.000 0.758 74 E HN 0.305 nan 8.360 nan 0.000 0.467 75 Q N -0.217 119.617 119.800 0.056 0.000 2.187 75 Q HA -0.044 4.296 4.340 -0.000 0.000 0.199 75 Q C 2.079 178.129 176.000 0.084 0.000 0.957 75 Q CA 1.212 57.043 55.803 0.047 0.000 0.857 75 Q CB -0.096 28.641 28.738 -0.001 0.000 0.929 75 Q HN 0.249 nan 8.270 nan 0.000 0.453 76 T N 0.574 115.179 114.554 0.084 0.000 2.777 76 T HA -0.087 4.263 4.350 -0.000 0.000 0.266 76 T C 1.847 176.643 174.700 0.161 0.000 1.040 76 T CA 1.639 63.820 62.100 0.136 0.000 1.141 76 T CB -0.170 68.768 68.868 0.117 0.000 0.868 76 T HN 0.288 nan 8.240 nan 0.000 0.444 77 T N 1.825 116.452 114.554 0.122 0.000 2.720 77 T HA -0.097 4.253 4.350 -0.000 0.000 0.268 77 T C 2.110 176.836 174.700 0.042 0.000 1.037 77 T CA 1.049 63.188 62.100 0.066 0.000 1.144 77 T CB -0.473 68.422 68.868 0.045 0.000 0.864 77 T HN 0.142 nan 8.240 nan 0.000 0.444 78 V N 0.504 120.462 119.914 0.072 0.000 2.358 78 V HA -0.127 3.993 4.120 -0.000 0.000 0.246 78 V C 1.993 178.145 176.094 0.097 0.000 1.047 78 V CA 1.308 63.646 62.300 0.063 0.000 1.035 78 V CB -0.620 31.249 31.823 0.076 0.000 0.658 78 V HN 0.682 nan 8.190 nan 0.000 0.452 79 W N 0.256 121.520 121.300 -0.060 0.000 2.358 79 W HA -0.151 4.509 4.660 -0.000 0.000 0.303 79 W C 2.000 178.420 176.519 -0.165 0.000 1.208 79 W CA 1.424 58.721 57.345 -0.081 0.000 1.274 79 W CB -0.037 29.393 29.460 -0.051 0.000 1.138 79 W HN 0.238 nan 8.180 nan 0.000 0.515 80 L N 0.185 121.330 121.223 -0.130 0.000 2.131 80 L HA -0.174 4.166 4.340 -0.000 0.000 0.206 80 L C 2.561 179.231 176.870 -0.333 0.000 1.087 80 L CA 0.563 55.200 54.840 -0.338 0.000 0.767 80 L CB -0.858 41.114 42.059 -0.144 0.000 0.917 80 L HN -0.036 nan 8.230 nan 0.000 0.441 81 L N -0.815 120.289 121.223 -0.199 0.000 2.072 81 L HA -0.140 4.200 4.340 -0.000 0.000 0.205 81 L C 2.583 179.329 176.870 -0.205 0.000 1.079 81 L CA 1.273 56.008 54.840 -0.175 0.000 0.752 81 L CB -0.817 41.177 42.059 -0.108 0.000 0.906 81 L HN 0.216 nan 8.230 nan 0.000 0.436 82 T N -0.512 113.917 114.554 -0.208 0.000 2.833 82 T HA -0.169 4.181 4.350 -0.000 0.000 0.269 82 T C 1.336 175.853 174.700 -0.306 0.000 1.054 82 T CA 1.514 63.491 62.100 -0.205 0.000 1.135 82 T CB -0.347 68.432 68.868 -0.147 0.000 0.869 82 T HN 0.373 nan 8.240 nan 0.000 0.466 83 N N -0.047 118.343 118.700 -0.516 0.000 2.322 83 N HA 0.304 5.044 4.740 -0.000 0.000 0.194 83 N C 1.098 176.310 175.510 -0.496 0.000 1.126 83 N CA 0.207 52.877 53.050 -0.632 0.000 0.845 83 N CB 0.334 38.051 38.487 -1.284 0.000 0.976 83 N HN 0.386 nan 8.380 nan 0.000 0.475 84 G N 0.131 108.718 108.800 -0.354 0.000 2.203 84 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.263 84 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.263 84 G C 0.935 175.683 174.900 -0.253 0.000 1.012 84 G CA 0.516 45.468 45.100 -0.246 0.000 0.749 84 G HN 0.209 nan 8.290 nan 0.000 0.512 85 V N 0.875 120.589 119.914 -0.335 0.000 2.261 85 V HA -0.146 3.974 4.120 -0.000 0.000 0.246 85 V C 0.963 176.974 176.094 -0.139 0.000 1.047 85 V CA 2.739 64.901 62.300 -0.231 0.000 1.015 85 V CB -0.872 30.739 31.823 -0.353 0.000 0.642 85 V HN 0.433 nan 8.190 nan 0.000 0.446 86 P HA -0.169 nan 4.420 nan 0.000 0.216 86 P C 1.650 178.884 177.300 -0.110 0.000 1.153 86 P CA 1.523 64.562 63.100 -0.102 0.000 0.848 86 P CB 0.018 31.663 31.700 -0.092 0.000 0.787 87 E N 0.067 120.195 120.200 -0.120 0.000 2.072 87 E HA -0.223 4.127 4.350 -0.000 0.000 0.191 87 E C 2.300 178.813 176.600 -0.144 0.000 0.985 87 E CA 0.763 57.100 56.400 -0.105 0.000 0.801 87 E CB -0.226 29.419 29.700 -0.092 0.000 0.750 87 E HN -0.041 nan 8.360 nan 0.000 0.452 88 R N 0.020 120.380 120.500 -0.232 0.000 2.120 88 R HA -0.133 4.207 4.340 -0.000 0.000 0.234 88 R C 2.167 178.140 176.300 -0.545 0.000 1.123 88 R CA 1.228 57.078 56.100 -0.416 0.000 0.975 88 R CB -0.227 29.722 30.300 -0.585 0.000 0.866 88 R HN 0.222 nan 8.270 nan 0.000 0.446 89 A N 0.495 123.092 122.820 -0.373 0.000 1.930 89 A HA -0.152 4.168 4.320 -0.000 0.000 0.217 89 A C 1.975 179.565 177.584 0.010 0.000 1.175 89 A CA 0.996 52.914 52.037 -0.199 0.000 0.627 89 A CB -0.294 18.659 19.000 -0.079 0.000 0.815 89 A HN 0.334 nan 8.150 nan 0.000 0.443 90 Q N -0.079 119.717 119.800 -0.007 0.000 2.135 90 Q HA -0.234 4.106 4.340 -0.000 0.000 0.204 90 Q C 2.125 178.215 176.000 0.151 0.000 0.981 90 Q CA 1.885 57.734 55.803 0.077 0.000 0.856 90 Q CB -0.465 28.288 28.738 0.024 0.000 0.902 90 Q HN 0.839 nan 8.270 nan 0.000 0.425 91 Q N -0.974 118.874 119.800 0.079 0.000 2.079 91 Q HA -0.152 4.188 4.340 -0.000 0.000 0.200 91 Q C 1.889 178.052 176.000 0.272 0.000 0.974 91 Q CA 1.089 56.973 55.803 0.135 0.000 0.840 91 Q CB -0.126 28.664 28.738 0.086 0.000 0.898 91 Q HN 0.398 nan 8.270 nan 0.000 0.430 92 W N -0.249 121.063 121.300 0.020 0.000 2.402 92 W HA -0.148 4.512 4.660 -0.000 0.000 0.286 92 W C 2.108 178.665 176.519 0.064 0.000 1.221 92 W CA 0.378 57.731 57.345 0.013 0.000 1.257 92 W CB -1.010 28.436 29.460 -0.023 0.000 1.120 92 W HN 0.243 nan 8.180 nan 0.000 0.551 93 Y N 1.169 121.610 120.300 0.234 0.000 2.114 93 Y HA -0.143 4.407 4.550 -0.000 0.000 0.284 93 Y C 2.407 178.373 175.900 0.110 0.000 1.143 93 Y CA 2.712 60.902 58.100 0.150 0.000 1.135 93 Y CB -0.906 37.617 38.460 0.104 0.000 0.980 93 Y HN -0.132 nan 8.280 nan 0.000 0.499 94 A N 0.101 122.959 122.820 0.062 0.000 2.019 94 A HA -0.224 4.096 4.320 -0.000 0.000 0.219 94 A C 1.982 179.527 177.584 -0.065 0.000 1.164 94 A CA 1.860 53.867 52.037 -0.050 0.000 0.644 94 A CB -0.636 18.409 19.000 0.075 0.000 0.805 94 A HN 0.721 nan 8.150 nan 0.000 0.449 95 Q N -0.291 119.508 119.800 -0.001 0.000 2.403 95 Q HA 0.044 4.384 4.340 -0.000 0.000 0.203 95 Q C 0.057 176.023 176.000 -0.057 0.000 0.932 95 Q CA -0.160 55.633 55.803 -0.016 0.000 0.945 95 Q CB 0.161 28.909 28.738 0.018 0.000 1.045 95 Q HN 0.582 nan 8.270 nan 0.000 0.511 96 Q N 1.072 120.828 119.800 -0.074 0.000 2.474 96 Q HA 0.039 4.379 4.340 -0.000 0.000 0.256 96 Q C 0.273 176.239 176.000 -0.057 0.000 1.048 96 Q CA 0.167 55.938 55.803 -0.053 0.000 0.922 96 Q CB 0.674 29.392 28.738 -0.034 0.000 1.288 96 Q HN 0.240 nan 8.270 nan 0.000 0.484 97 S N 0.832 116.519 115.700 -0.021 0.000 2.572 97 S HA 0.123 4.593 4.470 -0.000 0.000 0.279 97 S C -1.765 172.826 174.600 -0.015 0.000 1.341 97 S CA -1.044 57.146 58.200 -0.018 0.000 1.043 97 S CB 0.638 63.836 63.200 -0.003 0.000 0.887 97 S HN 0.299 nan 8.310 nan 0.000 0.516 98 P HA -0.124 nan 4.420 nan 0.000 0.215 98 P C 0.811 178.093 177.300 -0.029 0.000 1.157 98 P CA 1.373 64.450 63.100 -0.038 0.000 0.874 98 P CB -0.025 31.660 31.700 -0.026 0.000 0.790 99 D N -1.876 118.522 120.400 -0.003 0.000 2.117 99 D HA -0.131 4.509 4.640 -0.000 0.000 0.198 99 D C 1.687 177.973 176.300 -0.024 0.000 0.982 99 D CA 0.979 54.977 54.000 -0.005 0.000 0.828 99 D CB -0.867 39.947 40.800 0.023 0.000 0.967 99 D HN 0.118 nan 8.370 nan 0.000 0.464 100 F N 1.180 121.060 119.950 -0.117 0.000 2.259 100 F HA 0.021 4.548 4.527 -0.000 0.000 0.298 100 F C 2.328 178.033 175.800 -0.158 0.000 1.088 100 F CA 0.710 58.616 58.000 -0.157 0.000 1.358 100 F CB 0.070 38.998 39.000 -0.119 0.000 1.040 100 F HN -0.231 nan 8.300 nan 0.000 0.505 101 R N 0.304 120.751 120.500 -0.089 0.000 2.096 101 R HA -0.144 4.196 4.340 -0.000 0.000 0.235 101 R C 2.282 178.501 176.300 -0.136 0.000 1.127 101 R CA 1.370 57.380 56.100 -0.150 0.000 0.968 101 R CB -0.524 29.642 30.300 -0.223 0.000 0.861 101 R HN 0.295 nan 8.270 nan 0.000 0.440 102 A N 0.876 123.614 122.820 -0.138 0.000 1.969 102 A HA -0.133 4.187 4.320 -0.000 0.000 0.218 102 A C 1.638 179.116 177.584 -0.178 0.000 1.169 102 A CA 1.425 53.404 52.037 -0.097 0.000 0.635 102 A CB -0.437 18.524 19.000 -0.065 0.000 0.810 102 A HN 0.404 nan 8.150 nan 0.000 0.445 103 N N 0.246 118.679 118.700 -0.444 0.000 2.188 103 N HA -0.064 4.676 4.740 -0.000 0.000 0.184 103 N C 1.626 176.811 175.510 -0.542 0.000 1.018 103 N CA 1.196 53.770 53.050 -0.795 0.000 0.858 103 N CB -0.456 36.935 38.487 -1.827 0.000 0.989 103 N HN 0.503 nan 8.380 nan 0.000 0.426 104 L N 0.928 121.867 121.223 -0.474 0.000 2.056 104 L HA -0.130 4.210 4.340 -0.000 0.000 0.207 104 L C 1.640 178.593 176.870 0.137 0.000 1.078 104 L CA 1.017 55.790 54.840 -0.113 0.000 0.749 104 L CB -0.334 41.706 42.059 -0.031 0.000 0.901 104 L HN 0.010 nan 8.230 nan 0.000 0.433 105 D N 0.277 120.752 120.400 0.126 0.000 2.144 105 D HA -0.164 4.476 4.640 -0.000 0.000 0.199 105 D C 2.209 178.630 176.300 0.201 0.000 0.984 105 D CA 1.513 55.619 54.000 0.177 0.000 0.834 105 D CB -0.017 40.878 40.800 0.158 0.000 0.955 105 D HN 0.322 nan 8.370 nan 0.000 0.465 106 A N 0.349 123.288 122.820 0.199 0.000 1.898 106 A HA -0.147 4.173 4.320 -0.000 0.000 0.216 106 A C 2.105 179.922 177.584 0.389 0.000 1.181 106 A CA 0.835 53.057 52.037 0.309 0.000 0.620 106 A CB -0.991 18.183 19.000 0.289 0.000 0.819 106 A HN 0.217 nan 8.150 nan 0.000 0.442 107 F N 1.064 121.159 119.950 0.242 0.000 2.095 107 F HA -0.160 4.367 4.527 -0.000 0.000 0.298 107 F C 2.529 178.416 175.800 0.144 0.000 1.104 107 F CA 1.377 59.515 58.000 0.230 0.000 1.232 107 F CB -0.374 38.787 39.000 0.268 0.000 0.987 107 F HN 0.248 nan 8.300 nan 0.000 0.475 108 A N 0.104 123.090 122.820 0.276 0.000 1.898 108 A HA -0.015 4.305 4.320 -0.000 0.000 0.216 108 A C 2.383 180.007 177.584 0.067 0.000 1.181 108 A CA 1.572 53.704 52.037 0.158 0.000 0.620 108 A CB -1.527 17.589 19.000 0.193 0.000 0.819 108 A HN 0.479 nan 8.150 nan 0.000 0.442 109 A N -0.403 122.495 122.820 0.130 0.000 1.933 109 A HA 0.101 4.421 4.320 -0.000 0.000 0.218 109 A C 2.362 179.940 177.584 -0.009 0.000 1.175 109 A CA 1.927 54.062 52.037 0.163 0.000 0.628 109 A CB -1.294 17.905 19.000 0.332 0.000 0.814 109 A HN 0.699 nan 8.150 nan 0.000 0.444 110 G N 0.020 108.639 108.800 -0.302 0.000 2.402 110 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.216 110 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.216 110 G C 1.527 176.232 174.900 -0.326 0.000 1.162 110 G CA 1.058 45.697 45.100 -0.768 0.000 0.777 110 G HN 0.475 nan 8.290 nan 0.000 0.539 111 I N 1.158 121.548 120.570 -0.300 0.000 2.127 111 I HA -0.215 3.955 4.170 -0.000 0.000 0.241 111 I C 2.538 178.580 176.117 -0.124 0.000 1.075 111 I CA 1.083 62.237 61.300 -0.244 0.000 1.334 111 I CB -0.259 37.600 38.000 -0.235 0.000 1.040 111 I HN 0.084 nan 8.210 nan 0.000 0.405 112 N N 1.087 119.751 118.700 -0.060 0.000 2.166 112 N HA -0.142 4.598 4.740 -0.000 0.000 0.186 112 N C 1.836 177.345 175.510 -0.002 0.000 1.019 112 N CA 1.657 54.700 53.050 -0.011 0.000 0.856 112 N CB -0.402 38.107 38.487 0.037 0.000 0.993 112 N HN 0.387 nan 8.380 nan 0.000 0.426 113 A N 0.057 122.904 122.820 0.045 0.000 1.929 113 A HA -0.135 4.185 4.320 -0.000 0.000 0.216 113 A C 2.130 179.693 177.584 -0.034 0.000 1.176 113 A CA 0.776 52.911 52.037 0.163 0.000 0.628 113 A CB -0.818 18.438 19.000 0.426 0.000 0.816 113 A HN 0.377 nan 8.150 nan 0.000 0.444 114 Y N 0.728 120.753 120.300 -0.458 0.000 2.145 114 Y HA -0.121 4.429 4.550 -0.000 0.000 0.286 114 Y C 2.624 178.190 175.900 -0.556 0.000 1.145 114 Y CA 1.516 58.955 58.100 -1.102 0.000 1.148 114 Y CB -0.488 37.272 38.460 -1.167 0.000 0.981 114 Y HN 0.293 nan 8.280 nan 0.000 0.507 115 A N 0.197 122.857 122.820 -0.267 0.000 1.933 115 A HA -0.223 4.097 4.320 -0.000 0.000 0.218 115 A C 2.273 179.725 177.584 -0.219 0.000 1.175 115 A CA 1.718 53.635 52.037 -0.200 0.000 0.628 115 A CB -0.840 18.115 19.000 -0.076 0.000 0.814 115 A HN 0.649 nan 8.150 nan 0.000 0.444 116 Q N -1.097 118.608 119.800 -0.159 0.000 2.079 116 Q HA -0.176 4.164 4.340 -0.000 0.000 0.200 116 Q C 1.884 177.817 176.000 -0.112 0.000 0.974 116 Q CA 1.407 57.156 55.803 -0.089 0.000 0.840 116 Q CB -0.143 28.588 28.738 -0.012 0.000 0.898 116 Q HN 0.616 nan 8.270 nan 0.000 0.430 117 Q N 0.035 119.736 119.800 -0.166 0.000 2.424 117 Q HA 0.070 4.410 4.340 -0.000 0.000 0.204 117 Q C -0.164 175.688 176.000 -0.247 0.000 0.933 117 Q CA 0.472 56.202 55.803 -0.122 0.000 0.929 117 Q CB 0.558 29.329 28.738 0.055 0.000 1.037 117 Q HN 0.398 nan 8.270 nan 0.000 0.511 118 N N 0.339 118.775 118.700 -0.440 0.000 2.703 118 N HA 0.140 4.880 4.740 -0.000 0.000 0.283 118 N C -2.293 173.041 175.510 -0.294 0.000 1.851 118 N CA -0.868 51.925 53.050 -0.430 0.000 0.826 118 N CB 1.444 39.468 38.487 -0.772 0.000 1.239 118 N HN 0.046 nan 8.380 nan 0.000 0.495 119 P HA -0.119 nan 4.420 nan 0.000 0.222 119 P C 0.858 178.109 177.300 -0.082 0.000 1.147 119 P CA 1.177 64.207 63.100 -0.116 0.000 0.790 119 P CB 0.258 31.907 31.700 -0.084 0.000 0.780 120 D N -0.224 120.127 120.400 -0.081 0.000 2.264 120 D HA -0.153 4.487 4.640 -0.000 0.000 0.208 120 D C 0.923 177.198 176.300 -0.042 0.000 0.966 120 D CA 0.811 54.778 54.000 -0.054 0.000 0.864 120 D CB -0.883 39.888 40.800 -0.049 0.000 0.933 120 D HN 0.101 nan 8.370 nan 0.000 0.499 121 D N 0.023 120.397 120.400 -0.043 0.000 2.340 121 D HA 0.079 4.718 4.640 -0.000 0.000 0.220 121 D C 0.330 176.636 176.300 0.009 0.000 1.039 121 D CA 0.050 54.052 54.000 0.003 0.000 0.866 121 D CB 0.641 41.490 40.800 0.081 0.000 0.913 121 D HN 0.279 nan 8.370 nan 0.000 0.523 122 I N 0.804 121.366 120.570 -0.013 0.000 2.362 122 I HA 0.117 4.287 4.170 -0.000 0.000 0.289 122 I C 0.648 176.752 176.117 -0.020 0.000 0.994 122 I CA -0.770 60.520 61.300 -0.016 0.000 1.158 122 I CB 1.301 39.286 38.000 -0.025 0.000 1.315 122 I HN -0.265 nan 8.210 nan 0.000 0.451 123 S N 7.907 123.595 115.700 -0.020 0.000 2.549 123 S HA 0.182 4.652 4.470 -0.000 0.000 0.283 123 S C -1.284 173.313 174.600 -0.004 0.000 1.320 123 S CA -0.706 57.485 58.200 -0.016 0.000 1.058 123 S CB 0.817 64.002 63.200 -0.025 0.000 0.882 123 S HN 0.392 nan 8.310 nan 0.000 0.498 124 P HA -0.136 nan 4.420 nan 0.000 0.216 124 P C 0.787 178.105 177.300 0.030 0.000 1.154 124 P CA 1.232 64.336 63.100 0.006 0.000 0.865 124 P CB 0.048 31.752 31.700 0.006 0.000 0.789 125 D N -1.336 119.102 120.400 0.063 0.000 2.264 125 D HA -0.091 4.549 4.640 -0.000 0.000 0.208 125 D C 1.606 178.075 176.300 0.282 0.000 0.966 125 D CA 1.069 55.170 54.000 0.169 0.000 0.864 125 D CB -0.100 40.794 40.800 0.156 0.000 0.933 125 D HN 0.164 nan 8.370 nan 0.000 0.499 126 V N -2.630 117.375 119.914 0.151 0.000 3.578 126 V HA 0.237 4.357 4.120 -0.000 0.000 0.290 126 V C 1.876 177.987 176.094 0.028 0.000 1.376 126 V CA -0.070 62.332 62.300 0.171 0.000 1.083 126 V CB -0.040 31.846 31.823 0.105 0.000 0.911 126 V HN -0.130 nan 8.190 nan 0.000 0.433 127 R N 1.855 122.346 120.500 -0.015 0.000 2.105 127 R HA -0.177 4.163 4.340 -0.000 0.000 0.239 127 R C 2.438 178.671 176.300 -0.111 0.000 1.135 127 R CA 2.144 58.212 56.100 -0.054 0.000 0.967 127 R CB -0.417 29.855 30.300 -0.046 0.000 0.861 127 R HN 0.874 nan 8.270 nan 0.000 0.442 128 Q N 0.380 120.068 119.800 -0.188 0.000 2.364 128 Q HA -0.098 4.242 4.340 -0.000 0.000 0.209 128 Q C 1.655 177.383 176.000 -0.453 0.000 0.977 128 Q CA 1.415 57.024 55.803 -0.325 0.000 0.885 128 Q CB -0.121 28.341 28.738 -0.461 0.000 0.941 128 Q HN 0.180 nan 8.270 nan 0.000 0.464 129 V N 1.265 120.947 119.914 -0.386 0.000 2.453 129 V HA -0.103 4.017 4.120 -0.000 0.000 0.247 129 V C 1.506 177.568 176.094 -0.052 0.000 1.048 129 V CA 0.788 62.958 62.300 -0.218 0.000 1.049 129 V CB -0.463 31.362 31.823 0.003 0.000 0.672 129 V HN 0.253 nan 8.190 nan 0.000 0.457 130 L N 1.988 123.182 121.223 -0.049 0.000 2.483 130 L HA 0.183 4.523 4.340 -0.000 0.000 0.275 130 L C -1.584 175.278 176.870 -0.014 0.000 1.220 130 L CA -1.081 53.751 54.840 -0.013 0.000 0.833 130 L CB -0.314 41.731 42.059 -0.023 0.000 1.102 130 L HN 0.170 nan 8.230 nan 0.000 0.490 131 P HA 0.207 nan 4.420 nan 0.000 0.276 131 P C -0.936 176.399 177.300 0.057 0.000 1.244 131 P CA -0.407 62.710 63.100 0.029 0.000 0.801 131 P CB 1.320 33.039 31.700 0.031 0.000 1.006 132 V N -1.055 118.910 119.914 0.085 0.000 2.834 132 V HA 0.778 4.898 4.120 -0.000 0.000 0.313 132 V C 0.139 176.288 176.094 0.092 0.000 1.060 132 V CA -0.604 61.777 62.300 0.135 0.000 0.989 132 V CB 1.043 33.029 31.823 0.272 0.000 1.041 132 V HN 0.808 nan 8.190 nan 0.000 0.459 133 S N 1.482 117.214 115.700 0.052 0.000 2.677 133 S HA 0.697 5.167 4.470 -0.000 0.000 0.304 133 S C 1.114 175.692 174.600 -0.037 0.000 1.108 133 S CA -0.140 58.048 58.200 -0.022 0.000 0.944 133 S CB 1.156 64.282 63.200 -0.123 0.000 1.127 133 S HN 1.526 nan 8.310 nan 0.000 0.511 134 G N 0.625 109.377 108.800 -0.079 0.000 2.469 134 G HA2 -0.091 3.869 3.960 -0.000 0.000 0.219 134 G HA3 -0.091 3.869 3.960 -0.000 0.000 0.219 134 G C 1.457 176.286 174.900 -0.117 0.000 1.150 134 G CA 1.016 46.118 45.100 0.002 0.000 0.763 134 G HN 1.172 nan 8.290 nan 0.000 0.561 135 A N 0.862 123.382 122.820 -0.500 0.000 1.930 135 A HA -0.025 4.295 4.320 -0.000 0.000 0.217 135 A C 2.090 179.598 177.584 -0.126 0.000 1.175 135 A CA 1.959 53.815 52.037 -0.302 0.000 0.627 135 A CB -0.345 18.409 19.000 -0.410 0.000 0.815 135 A HN 0.289 nan 8.150 nan 0.000 0.443 136 D N -0.036 120.272 120.400 -0.154 0.000 2.123 136 D HA -0.123 4.517 4.640 -0.000 0.000 0.196 136 D C 2.061 178.109 176.300 -0.420 0.000 0.992 136 D CA 1.576 55.450 54.000 -0.210 0.000 0.833 136 D CB -0.368 40.340 40.800 -0.152 0.000 0.954 136 D HN 0.251 nan 8.370 nan 0.000 0.455 137 V N 0.778 120.507 119.914 -0.307 0.000 2.427 137 V HA -0.180 3.940 4.120 -0.000 0.000 0.248 137 V C 2.670 178.763 176.094 -0.002 0.000 1.051 137 V CA 0.915 63.081 62.300 -0.223 0.000 1.048 137 V CB -0.392 31.486 31.823 0.092 0.000 0.666 137 V HN 0.050 nan 8.190 nan 0.000 0.456 138 V N 0.268 120.240 119.914 0.097 0.000 2.427 138 V HA -0.203 3.917 4.120 -0.000 0.000 0.248 138 V C 2.669 178.897 176.094 0.223 0.000 1.051 138 V CA 1.876 64.315 62.300 0.233 0.000 1.048 138 V CB -0.929 31.081 31.823 0.311 0.000 0.666 138 V HN 0.552 nan 8.190 nan 0.000 0.456 139 A N -0.487 122.396 122.820 0.104 0.000 1.898 139 A HA -0.276 4.044 4.320 -0.000 0.000 0.216 139 A C 2.102 179.784 177.584 0.164 0.000 1.181 139 A CA 2.120 54.219 52.037 0.103 0.000 0.620 139 A CB -0.840 18.171 19.000 0.018 0.000 0.819 139 A HN 0.767 nan 8.150 nan 0.000 0.442 140 H N -0.440 118.642 119.070 0.020 0.000 2.357 140 H HA 0.070 4.626 4.556 -0.000 0.000 0.301 140 H C 2.138 177.577 175.328 0.185 0.000 1.082 140 H CA 1.603 57.718 56.048 0.112 0.000 1.342 140 H CB -0.114 29.738 29.762 0.151 0.000 1.389 140 H HN 0.400 nan 8.280 nan 0.000 0.511 141 A N 0.008 123.098 122.820 0.450 0.000 1.940 141 A HA -0.260 4.060 4.320 -0.000 0.000 0.219 141 A C 2.189 180.007 177.584 0.389 0.000 1.176 141 A CA 2.004 54.291 52.037 0.416 0.000 0.631 141 A CB -0.962 18.249 19.000 0.351 0.000 0.814 141 A HN 0.720 nan 8.150 nan 0.000 0.446 142 H N 0.012 119.245 119.070 0.272 0.000 2.326 142 H HA -0.081 4.475 4.556 -0.000 0.000 0.301 142 H C 2.172 177.638 175.328 0.229 0.000 1.081 142 H CA 1.986 58.188 56.048 0.257 0.000 1.334 142 H CB -0.277 29.493 29.762 0.014 0.000 1.385 142 H HN 0.483 nan 8.280 nan 0.000 0.504 143 R N -0.255 120.262 120.500 0.027 0.000 2.091 143 R HA -0.126 4.214 4.340 -0.000 0.000 0.238 143 R C 2.195 178.527 176.300 0.053 0.000 1.136 143 R CA 1.767 57.862 56.100 -0.008 0.000 0.959 143 R CB -0.564 29.712 30.300 -0.040 0.000 0.856 143 R HN 0.401 nan 8.270 nan 0.000 0.437 144 L N 0.195 121.442 121.223 0.041 0.000 1.994 144 L HA -0.131 4.209 4.340 -0.000 0.000 0.208 144 L C 2.101 179.137 176.870 0.277 0.000 1.071 144 L CA 1.799 56.709 54.840 0.115 0.000 0.745 144 L CB -0.384 41.797 42.059 0.204 0.000 0.892 144 L HN 0.269 nan 8.230 nan 0.000 0.431 145 M N -0.427 119.343 119.600 0.282 0.000 2.064 145 M HA -0.138 4.342 4.480 -0.000 0.000 0.260 145 M C 2.129 178.526 176.300 0.162 0.000 1.073 145 M CA 1.905 57.365 55.300 0.266 0.000 1.124 145 M CB -1.776 30.958 32.600 0.223 0.000 1.326 145 M HN 0.344 nan 8.290 nan 0.000 0.410 146 N N -1.217 117.513 118.700 0.050 0.000 2.368 146 N HA 0.011 4.751 4.740 -0.000 0.000 0.176 146 N C 0.698 175.900 175.510 -0.512 0.000 1.021 146 N CA 0.703 53.612 53.050 -0.235 0.000 0.888 146 N CB 0.108 38.414 38.487 -0.302 0.000 0.995 146 N HN 0.185 nan 8.380 nan 0.000 0.437 147 F N -0.541 119.407 119.950 -0.002 0.000 2.735 147 F HA 0.426 4.953 4.527 -0.000 0.000 0.308 147 F C 0.898 176.807 175.800 0.182 0.000 1.112 147 F CA -0.184 57.892 58.000 0.127 0.000 1.235 147 F CB 0.505 39.511 39.000 0.010 0.000 1.027 147 F HN -0.068 nan 8.300 nan 0.000 0.528 148 L N -2.492 118.828 121.223 0.161 0.000 2.691 148 L HA 0.106 4.446 4.340 -0.000 0.000 0.185 148 L C 1.597 178.446 176.870 -0.035 0.000 1.081 148 L CA 0.275 55.125 54.840 0.017 0.000 0.865 148 L CB -0.397 41.603 42.059 -0.099 0.000 1.370 148 L HN -0.017 nan 8.230 nan 0.000 0.488 149 Y N 0.301 120.619 120.300 0.029 0.000 2.060 149 Y HA -0.234 4.316 4.550 -0.000 0.000 0.276 149 Y C 2.483 178.381 175.900 -0.004 0.000 1.127 149 Y CA 1.866 59.974 58.100 0.014 0.000 1.104 149 Y CB -0.329 38.144 38.460 0.022 0.000 0.983 149 Y HN -0.170 nan 8.280 nan 0.000 0.483 150 V N -0.509 119.487 119.914 0.138 0.000 2.255 150 V HA -0.097 4.023 4.120 -0.000 0.000 0.243 150 V C 0.853 176.953 176.094 0.011 0.000 1.038 150 V CA 1.320 63.644 62.300 0.039 0.000 1.008 150 V CB -0.931 30.873 31.823 -0.031 0.000 0.645 150 V HN 0.325 nan 8.190 nan 0.000 0.449 151 A N 0.960 123.761 122.820 -0.031 0.000 2.399 151 A HA 0.611 4.931 4.320 -0.000 0.000 0.327 151 A C 0.230 177.968 177.584 0.255 0.000 1.367 151 A CA -0.166 51.915 52.037 0.073 0.000 0.842 151 A CB 0.398 19.384 19.000 -0.023 0.000 1.142 151 A HN 0.452 nan 8.150 nan 0.000 0.495 152 S N 2.912 118.688 115.700 0.128 0.000 2.586 152 S HA 0.545 5.015 4.470 -0.000 0.000 0.274 152 S C -1.629 172.795 174.600 -0.293 0.000 1.281 152 S CA -1.170 57.023 58.200 -0.011 0.000 1.035 152 S CB 1.071 64.220 63.200 -0.085 0.000 0.962 152 S HN 0.412 nan 8.310 nan 0.000 0.512 153 P HA -0.052 nan 4.420 nan 0.000 0.218 153 P C 1.598 178.504 177.300 -0.657 0.000 1.148 153 P CA 1.723 63.916 63.100 -1.512 0.000 0.822 153 P CB -0.551 30.300 31.700 -1.415 0.000 0.784 154 G N 0.233 108.801 108.800 -0.387 0.000 2.402 154 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.216 154 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.216 154 G C 1.851 176.664 174.900 -0.145 0.000 1.162 154 G CA 0.346 45.313 45.100 -0.222 0.000 0.777 154 G HN 0.208 nan 8.290 nan 0.000 0.539 155 R N -0.366 120.067 120.500 -0.112 0.000 2.081 155 R HA -0.042 4.298 4.340 -0.000 0.000 0.235 155 R C 2.839 179.133 176.300 -0.010 0.000 1.131 155 R CA 1.687 57.762 56.100 -0.042 0.000 0.960 155 R CB -0.532 29.764 30.300 -0.008 0.000 0.856 155 R HN 0.291 nan 8.270 nan 0.000 0.436 156 T N 1.206 115.763 114.554 0.005 0.000 2.812 156 T HA -0.022 4.328 4.350 -0.000 0.000 0.264 156 T C 1.717 176.442 174.700 0.041 0.000 1.042 156 T CA 0.922 63.077 62.100 0.092 0.000 1.140 156 T CB 0.025 69.079 68.868 0.309 0.000 0.870 156 T HN 0.127 nan 8.240 nan 0.000 0.445 157 L N 0.196 121.393 121.223 -0.042 0.000 2.509 157 L HA 0.287 4.627 4.340 -0.000 0.000 0.222 157 L C 1.515 178.364 176.870 -0.035 0.000 1.123 157 L CA 0.151 54.971 54.840 -0.033 0.000 0.856 157 L CB -0.260 41.747 42.059 -0.087 0.000 0.985 157 L HN 0.451 nan 8.230 nan 0.000 0.456 158 G N 0.660 109.434 108.800 -0.043 0.000 2.326 158 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.286 158 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.286 158 G C 0.094 174.967 174.900 -0.046 0.000 1.096 158 G CA 0.198 45.278 45.100 -0.034 0.000 1.003 158 G HN 0.415 nan 8.290 nan 0.000 0.503 159 Q N -0.747 119.012 119.800 -0.068 0.000 3.071 159 Q HA 0.717 5.057 4.340 -0.000 0.000 0.204 159 Q C 1.215 177.176 176.000 -0.064 0.000 1.165 159 Q CA -0.274 55.486 55.803 -0.071 0.000 0.372 159 Q CB 0.552 29.231 28.738 -0.098 0.000 5.650 159 Q HN 0.637 nan 8.270 nan 0.000 0.309 160 G N -0.481 108.275 108.800 -0.073 0.000 3.140 160 G HA2 0.380 4.340 3.960 -0.000 0.000 0.271 160 G HA3 0.380 4.340 3.960 -0.000 0.000 0.271 160 G C -1.379 173.477 174.900 -0.074 0.000 1.370 160 G CA -0.426 44.636 45.100 -0.064 0.000 1.014 160 G HN 0.267 nan 8.290 nan 0.000 0.541 161 D N 0.167 120.530 120.400 -0.062 0.000 2.268 161 D HA 0.504 5.144 4.640 -0.000 0.000 0.249 161 D C -1.665 174.595 176.300 -0.067 0.000 1.008 161 D CA -0.448 53.513 54.000 -0.064 0.000 0.939 161 D CB 1.765 42.536 40.800 -0.048 0.000 1.170 161 D HN 0.076 nan 8.370 nan 0.000 0.468 162 P HA 0.329 nan 4.420 nan 0.000 0.277 162 P C -2.629 174.634 177.300 -0.062 0.000 1.271 162 P CA -1.136 61.918 63.100 -0.077 0.000 0.795 162 P CB -0.669 30.977 31.700 -0.090 0.000 1.101 163 P HA 0.053 nan 4.420 nan 0.000 0.260 163 P C -0.517 176.758 177.300 -0.041 0.000 1.207 163 P CA 0.511 63.580 63.100 -0.052 0.000 0.780 163 P CB 0.161 31.828 31.700 -0.055 0.000 0.789 164 D N 3.458 123.837 120.400 -0.035 0.000 3.808 164 D HA 0.249 4.889 4.640 -0.000 0.000 0.179 164 D C 0.722 177.007 176.300 -0.024 0.000 1.365 164 D CA -0.466 53.518 54.000 -0.027 0.000 1.305 164 D CB -0.678 40.108 40.800 -0.023 0.000 1.303 164 D HN 0.274 nan 8.370 nan 0.000 0.438 165 L N 0.000 121.211 121.223 -0.020 0.000 2.949 165 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 165 L CA 0.000 54.829 54.840 -0.018 0.000 0.813 165 L CB 0.000 42.047 42.059 -0.020 0.000 0.961 165 L HN 0.000 nan 8.230 nan 0.000 0.502