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 1lta_1_A DATA FIRST_RESID 1 DATA SEQUENCE NGDRLYRADS RPPDEIKRSG GLMPRGHNEY FDRGTQMNIN LYDHARGTQT DATA SEQUENCE GFVRYDDGYV STSLSLRSAH LAGQSILSGY STYYIYVIAT APNMFNVNDV DATA SEQUENCE LGVYSPHPYE QEVSALGGIP YSQIYGWYRV NFGVIDERLH RNREYRDRYY DATA SEQUENCE RNLNIAPAED GYRLAGFPPD HQAWREEPWI HHAPQGCG 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 N HA 0.000 nan 4.740 nan 0.000 0.220 1 N C 0.000 175.520 175.510 0.017 0.000 1.280 1 N CA 0.000 53.064 53.050 0.023 0.000 0.885 1 N CB 0.000 38.507 38.487 0.033 0.000 1.341 2 G N 0.259 109.073 108.800 0.025 0.000 2.484 2 G HA2 0.035 3.995 3.960 -0.000 0.000 0.235 2 G HA3 0.035 3.995 3.960 -0.000 0.000 0.235 2 G C -0.021 174.880 174.900 0.001 0.000 1.282 2 G CA -0.082 45.028 45.100 0.016 0.000 0.857 2 G HN 0.646 nan 8.290 nan 0.000 0.571 3 D N 0.609 120.991 120.400 -0.029 0.000 2.355 3 D HA 0.044 4.684 4.640 -0.000 0.000 0.253 3 D C 0.838 177.076 176.300 -0.103 0.000 1.187 3 D CA 0.643 54.612 54.000 -0.053 0.000 0.900 3 D CB 0.192 40.961 40.800 -0.051 0.000 0.915 3 D HN 0.101 nan 8.370 nan 0.000 0.516 4 R N -0.035 120.399 120.500 -0.110 0.000 2.750 4 R HA 0.609 4.948 4.340 -0.000 0.000 0.281 4 R C -0.221 175.925 176.300 -0.256 0.000 0.972 4 R CA -0.717 55.232 56.100 -0.252 0.000 0.912 4 R CB 1.880 31.954 30.300 -0.376 0.000 1.187 4 R HN -0.031 nan 8.270 nan 0.000 0.464 5 L N 1.549 122.543 121.223 -0.382 0.000 2.333 5 L HA 0.604 4.944 4.340 -0.000 0.000 0.263 5 L C -1.111 175.490 176.870 -0.448 0.000 1.014 5 L CA -1.003 53.711 54.840 -0.211 0.000 0.820 5 L CB 1.707 43.736 42.059 -0.049 0.000 1.352 5 L HN 0.441 nan 8.230 nan 0.000 0.421 6 Y N 0.417 120.783 120.300 0.110 0.000 2.442 6 Y HA 0.654 5.203 4.550 -0.000 0.000 0.344 6 Y C -0.452 175.551 175.900 0.170 0.000 0.976 6 Y CA -0.758 57.433 58.100 0.152 0.000 1.040 6 Y CB 2.145 40.693 38.460 0.145 0.000 1.228 6 Y HN 0.368 nan 8.280 nan 0.000 0.451 7 R N 1.967 122.676 120.500 0.349 0.000 2.510 7 R HA 0.795 5.135 4.340 -0.000 0.000 0.287 7 R C -1.516 174.986 176.300 0.337 0.000 1.084 7 R CA -0.719 55.559 56.100 0.298 0.000 0.934 7 R CB 1.204 31.658 30.300 0.256 0.000 1.201 7 R HN 0.859 nan 8.270 nan 0.000 0.431 8 A N 3.497 126.477 122.820 0.267 0.000 2.409 8 A HA 0.301 4.621 4.320 -0.000 0.000 0.262 8 A C -0.630 177.049 177.584 0.158 0.000 1.113 8 A CA 0.137 52.331 52.037 0.262 0.000 0.790 8 A CB 0.485 19.578 19.000 0.155 0.000 1.046 8 A HN 0.770 nan 8.150 nan 0.000 0.496 9 D N 1.269 121.797 120.400 0.213 0.000 2.927 9 D HA 0.213 4.852 4.640 -0.000 0.000 0.219 9 D C 0.745 177.071 176.300 0.042 0.000 1.248 9 D CA 0.265 54.318 54.000 0.089 0.000 0.861 9 D CB 1.992 42.945 40.800 0.256 0.000 1.677 9 D HN 0.435 nan 8.370 nan 0.000 0.511 10 S N 2.243 117.769 115.700 -0.289 0.000 2.561 10 S HA 0.075 4.544 4.470 -0.000 0.000 0.225 10 S C 0.879 175.464 174.600 -0.025 0.000 0.977 10 S CA 0.000 58.012 58.200 -0.314 0.000 0.926 10 S CB 0.084 62.727 63.200 -0.930 0.000 0.769 10 S HN 0.315 nan 8.310 nan 0.000 0.533 11 R N 3.161 123.681 120.500 0.033 0.000 2.347 11 R HA 0.334 4.674 4.340 -0.000 0.000 0.304 11 R C -2.522 173.771 176.300 -0.012 0.000 1.072 11 R CA -1.694 54.432 56.100 0.044 0.000 0.980 11 R CB 0.335 30.671 30.300 0.059 0.000 0.986 11 R HN 0.334 nan 8.270 nan 0.000 0.448 12 P HA 0.190 nan 4.420 nan 0.000 0.278 12 P C -2.364 174.635 177.300 -0.502 0.000 1.258 12 P CA -1.915 60.900 63.100 -0.475 0.000 0.811 12 P CB 1.129 32.696 31.700 -0.221 0.000 1.063 13 P HA -0.219 nan 4.420 nan 0.000 0.216 13 P C 1.212 178.291 177.300 -0.368 0.000 1.157 13 P CA 1.912 64.571 63.100 -0.734 0.000 0.880 13 P CB -0.215 30.801 31.700 -1.140 0.000 0.791 14 D N -0.820 119.416 120.400 -0.273 0.000 2.269 14 D HA -0.177 4.463 4.640 -0.000 0.000 0.208 14 D C 1.816 178.003 176.300 -0.188 0.000 0.963 14 D CA 0.900 54.790 54.000 -0.184 0.000 0.864 14 D CB -0.657 40.073 40.800 -0.117 0.000 0.936 14 D HN 0.313 nan 8.370 nan 0.000 0.505 15 E N 0.299 120.392 120.200 -0.179 0.000 2.046 15 E HA -0.125 4.225 4.350 -0.000 0.000 0.190 15 E C 2.217 178.712 176.600 -0.175 0.000 0.982 15 E CA 0.210 56.526 56.400 -0.140 0.000 0.800 15 E CB 0.119 29.761 29.700 -0.097 0.000 0.756 15 E HN 0.015 nan 8.360 nan 0.000 0.449 16 I N 2.114 122.557 120.570 -0.211 0.000 2.185 16 I HA -0.301 3.869 4.170 -0.000 0.000 0.246 16 I C 2.436 178.361 176.117 -0.321 0.000 1.088 16 I CA 1.399 62.565 61.300 -0.224 0.000 1.347 16 I CB -1.140 36.696 38.000 -0.274 0.000 1.041 16 I HN 0.165 nan 8.210 nan 0.000 0.415 17 K N 0.847 120.960 120.400 -0.479 0.000 2.057 17 K HA -0.146 4.174 4.320 -0.000 0.000 0.207 17 K C 2.234 178.570 176.600 -0.440 0.000 1.049 17 K CA 1.242 57.045 56.287 -0.807 0.000 0.931 17 K CB -0.033 32.105 32.500 -0.604 0.000 0.714 17 K HN 0.331 nan 8.250 nan 0.000 0.440 18 R N -0.280 120.061 120.500 -0.265 0.000 2.073 18 R HA 0.002 4.342 4.340 -0.000 0.000 0.229 18 R C 2.287 178.501 176.300 -0.143 0.000 1.120 18 R CA 1.267 57.266 56.100 -0.169 0.000 0.967 18 R CB -0.140 30.088 30.300 -0.119 0.000 0.862 18 R HN 0.045 nan 8.270 nan 0.000 0.436 19 S N -0.529 115.084 115.700 -0.145 0.000 2.515 19 S HA 0.017 4.487 4.470 -0.000 0.000 0.231 19 S C 1.270 175.803 174.600 -0.111 0.000 0.987 19 S CA 0.905 59.037 58.200 -0.114 0.000 0.936 19 S CB 0.368 63.511 63.200 -0.094 0.000 0.766 19 S HN 0.694 nan 8.310 nan 0.000 0.528 20 G N 0.559 109.264 108.800 -0.159 0.000 2.143 20 G HA2 0.074 4.034 3.960 -0.000 0.000 0.249 20 G HA3 0.074 4.034 3.960 -0.000 0.000 0.249 20 G C 0.406 175.218 174.900 -0.147 0.000 0.981 20 G CA -0.131 44.884 45.100 -0.142 0.000 0.665 20 G HN 1.217 nan 8.290 nan 0.000 0.528 21 G N -1.663 107.066 108.800 -0.118 0.000 2.340 21 G HA2 0.383 4.343 3.960 -0.000 0.000 0.282 21 G HA3 0.383 4.343 3.960 -0.000 0.000 0.282 21 G C -0.802 174.032 174.900 -0.110 0.000 1.312 21 G CA -0.464 44.581 45.100 -0.092 0.000 0.942 21 G HN 0.996 nan 8.290 nan 0.000 0.495 22 L N 1.662 122.811 121.223 -0.124 0.000 2.295 22 L HA 0.443 4.782 4.340 -0.000 0.000 0.288 22 L C 0.480 177.359 176.870 0.016 0.000 1.079 22 L CA -0.477 54.309 54.840 -0.090 0.000 0.830 22 L CB 0.713 42.701 42.059 -0.118 0.000 1.200 22 L HN 0.385 nan 8.230 nan 0.000 0.438 23 M N 5.355 124.989 119.600 0.056 0.000 2.367 23 M HA 0.462 4.942 4.480 -0.000 0.000 0.339 23 M C -2.139 174.236 176.300 0.126 0.000 1.177 23 M CA -2.457 52.908 55.300 0.107 0.000 1.068 23 M CB 0.995 33.645 32.600 0.083 0.000 1.602 23 M HN 0.172 nan 8.290 nan 0.000 0.457 24 P HA 0.174 nan 4.420 nan 0.000 0.274 24 P C -0.455 176.678 177.300 -0.277 0.000 1.256 24 P CA -0.490 62.559 63.100 -0.085 0.000 0.795 24 P CB 0.587 32.229 31.700 -0.098 0.000 1.038 25 R N 0.159 120.189 120.500 -0.783 0.000 2.502 25 R HA 0.226 4.566 4.340 -0.000 0.000 0.292 25 R C 1.179 177.303 176.300 -0.294 0.000 0.998 25 R CA 1.372 57.012 56.100 -0.766 0.000 1.056 25 R CB -1.033 28.675 30.300 -0.986 0.000 0.939 25 R HN 0.863 nan 8.270 nan 0.000 0.411 26 G N 2.491 111.192 108.800 -0.165 0.000 2.148 26 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.254 26 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.254 26 G C -0.464 174.453 174.900 0.029 0.000 0.981 26 G CA 0.586 45.651 45.100 -0.059 0.000 0.670 26 G HN 0.795 nan 8.290 nan 0.000 0.528 27 H N 0.052 119.065 119.070 -0.095 0.000 2.505 27 H HA 0.636 5.191 4.556 -0.000 0.000 0.338 27 H C 0.986 176.288 175.328 -0.044 0.000 1.057 27 H CA -0.766 55.241 56.048 -0.069 0.000 1.202 27 H CB 0.857 30.572 29.762 -0.078 0.000 1.466 27 H HN 0.011 nan 8.280 nan 0.000 0.499 28 N N 2.866 121.391 118.700 -0.291 0.000 2.368 28 N HA 0.039 4.779 4.740 -0.000 0.000 0.178 28 N C -0.590 174.794 175.510 -0.210 0.000 1.076 28 N CA 0.344 53.283 53.050 -0.186 0.000 0.889 28 N CB 1.059 39.475 38.487 -0.118 0.000 1.040 28 N HN 0.650 nan 8.380 nan 0.000 0.463 29 E N -0.663 119.334 120.200 -0.338 0.000 2.293 29 E HA 0.132 4.482 4.350 -0.000 0.000 0.270 29 E C -0.439 176.004 176.600 -0.261 0.000 0.879 29 E CA -0.606 55.668 56.400 -0.209 0.000 0.756 29 E CB 2.018 31.643 29.700 -0.124 0.000 1.208 29 E HN -0.053 nan 8.360 nan 0.000 0.428 30 Y N 2.142 122.285 120.300 -0.261 0.000 2.181 30 Y HA -0.150 4.400 4.550 -0.000 0.000 0.288 30 Y C 0.947 176.736 175.900 -0.185 0.000 1.146 30 Y CA 1.660 59.591 58.100 -0.281 0.000 1.164 30 Y CB 0.157 38.295 38.460 -0.537 0.000 0.982 30 Y HN 0.582 nan 8.280 nan 0.000 0.515 31 F N 0.474 120.396 119.950 -0.047 0.000 2.773 31 F HA 0.106 4.633 4.527 -0.000 0.000 0.304 31 F C 0.791 176.545 175.800 -0.077 0.000 1.129 31 F CA -0.374 57.561 58.000 -0.109 0.000 1.378 31 F CB -0.532 38.461 39.000 -0.011 0.000 1.095 31 F HN -0.045 nan 8.300 nan 0.000 0.565 32 D N 1.055 121.486 120.400 0.051 0.000 2.343 32 D HA 0.030 4.670 4.640 -0.000 0.000 0.255 32 D C 1.078 177.451 176.300 0.123 0.000 1.187 32 D CA 0.058 54.078 54.000 0.033 0.000 0.875 32 D CB 0.879 41.619 40.800 -0.100 0.000 1.136 32 D HN 0.097 nan 8.370 nan 0.000 0.469 33 R N 2.701 123.244 120.500 0.071 0.000 2.189 33 R HA 0.055 4.395 4.340 -0.000 0.000 0.203 33 R C 1.912 178.235 176.300 0.039 0.000 1.012 33 R CA 0.384 56.513 56.100 0.049 0.000 1.015 33 R CB -0.293 30.019 30.300 0.020 0.000 0.938 33 R HN 0.484 nan 8.270 nan 0.000 0.472 34 G N 0.933 109.752 108.800 0.033 0.000 2.421 34 G HA2 -0.139 3.821 3.960 -0.000 0.000 0.217 34 G HA3 -0.139 3.821 3.960 -0.000 0.000 0.217 34 G C 0.481 175.398 174.900 0.029 0.000 1.143 34 G CA 0.463 45.575 45.100 0.020 0.000 0.784 34 G HN 0.168 nan 8.290 nan 0.000 0.541 35 T N 1.775 116.364 114.554 0.058 0.000 3.455 35 T HA 0.317 4.667 4.350 -0.000 0.000 0.286 35 T C -0.001 174.747 174.700 0.079 0.000 1.157 35 T CA -0.008 62.139 62.100 0.079 0.000 1.090 35 T CB 0.664 69.602 68.868 0.116 0.000 1.112 35 T HN 0.098 nan 8.240 nan 0.000 0.779 36 Q N 3.332 123.143 119.800 0.017 0.000 2.296 36 Q HA 0.404 4.744 4.340 -0.000 0.000 0.262 36 Q C -0.332 175.640 176.000 -0.046 0.000 0.981 36 Q CA 0.088 55.876 55.803 -0.025 0.000 0.905 36 Q CB 0.684 29.409 28.738 -0.022 0.000 1.186 36 Q HN 0.647 nan 8.270 nan 0.000 0.399 37 M N 3.844 123.382 119.600 -0.105 0.000 2.404 37 M HA 0.374 4.854 4.480 -0.000 0.000 0.338 37 M C -0.660 175.576 176.300 -0.107 0.000 1.150 37 M CA -0.472 54.749 55.300 -0.132 0.000 1.016 37 M CB 1.226 33.661 32.600 -0.275 0.000 1.672 37 M HN 0.669 nan 8.290 nan 0.000 0.448 38 N N 4.701 123.356 118.700 -0.076 0.000 2.470 38 N HA 0.274 5.014 4.740 -0.000 0.000 0.268 38 N C -1.607 173.873 175.510 -0.051 0.000 1.136 38 N CA -0.003 53.019 53.050 -0.047 0.000 0.961 38 N CB 0.575 39.050 38.487 -0.020 0.000 1.067 38 N HN 0.638 nan 8.380 nan 0.000 0.468 39 I N 3.157 123.702 120.570 -0.041 0.000 2.411 39 I HA 0.245 4.415 4.170 -0.000 0.000 0.284 39 I C -0.384 175.779 176.117 0.076 0.000 1.012 39 I CA -0.698 60.580 61.300 -0.037 0.000 1.119 39 I CB 1.365 39.277 38.000 -0.146 0.000 1.261 39 I HN 0.470 nan 8.210 nan 0.000 0.448 40 N N 6.164 124.980 118.700 0.194 0.000 2.572 40 N HA 0.131 4.871 4.740 -0.000 0.000 0.287 40 N C 0.066 175.662 175.510 0.144 0.000 1.136 40 N CA -0.462 52.686 53.050 0.163 0.000 0.900 40 N CB 2.167 40.713 38.487 0.097 0.000 1.484 40 N HN 0.496 nan 8.380 nan 0.000 0.526 41 L N 5.183 126.403 121.223 -0.004 0.000 2.042 41 L HA -0.070 4.269 4.340 -0.000 0.000 0.210 41 L C 1.789 178.542 176.870 -0.195 0.000 1.076 41 L CA 1.883 56.494 54.840 -0.381 0.000 0.749 41 L CB -0.975 40.783 42.059 -0.500 0.000 0.893 41 L HN 0.723 nan 8.230 nan 0.000 0.432 42 Y N 0.447 120.556 120.300 -0.319 0.000 2.145 42 Y HA -0.256 4.294 4.550 -0.000 0.000 0.286 42 Y C 2.295 178.100 175.900 -0.159 0.000 1.145 42 Y CA 2.156 60.063 58.100 -0.322 0.000 1.148 42 Y CB -0.358 37.829 38.460 -0.455 0.000 0.981 42 Y HN 0.321 nan 8.280 nan 0.000 0.507 43 D N -1.498 118.866 120.400 -0.060 0.000 2.144 43 D HA -0.178 4.461 4.640 -0.000 0.000 0.200 43 D C 2.012 178.264 176.300 -0.079 0.000 0.978 43 D CA 1.785 55.729 54.000 -0.093 0.000 0.833 43 D CB -0.642 40.171 40.800 0.023 0.000 0.961 43 D HN 0.559 nan 8.370 nan 0.000 0.470 44 H N 0.859 119.870 119.070 -0.098 0.000 2.319 44 H HA -0.035 4.521 4.556 -0.000 0.000 0.299 44 H C 1.837 177.105 175.328 -0.100 0.000 1.092 44 H CA 2.309 58.315 56.048 -0.069 0.000 1.302 44 H CB -0.127 29.599 29.762 -0.060 0.000 1.373 44 H HN 0.050 nan 8.280 nan 0.000 0.497 45 A N 0.562 123.253 122.820 -0.215 0.000 2.015 45 A HA -0.093 4.227 4.320 -0.000 0.000 0.219 45 A C 2.315 179.779 177.584 -0.199 0.000 1.163 45 A CA 1.387 53.288 52.037 -0.227 0.000 0.646 45 A CB -0.306 18.594 19.000 -0.167 0.000 0.806 45 A HN 0.503 nan 8.150 nan 0.000 0.448 46 R N -0.602 119.736 120.500 -0.270 0.000 2.276 46 R HA 0.087 4.426 4.340 -0.000 0.000 0.196 46 R C 1.090 177.347 176.300 -0.071 0.000 0.961 46 R CA 0.306 56.276 56.100 -0.216 0.000 1.024 46 R CB 0.065 30.156 30.300 -0.348 0.000 0.940 46 R HN 0.451 nan 8.270 nan 0.000 0.480 47 G N 0.500 109.243 108.800 -0.096 0.000 2.476 47 G HA2 0.315 4.274 3.960 -0.000 0.000 0.286 47 G HA3 0.315 4.274 3.960 -0.000 0.000 0.286 47 G C -0.431 174.458 174.900 -0.018 0.000 1.177 47 G CA -0.218 44.853 45.100 -0.048 0.000 0.870 47 G HN 0.112 nan 8.290 nan 0.000 0.528 48 T N -0.975 113.587 114.554 0.012 0.000 2.886 48 T HA 0.649 4.998 4.350 -0.000 0.000 0.292 48 T C -0.686 174.055 174.700 0.068 0.000 1.012 48 T CA -0.851 61.265 62.100 0.026 0.000 0.982 48 T CB 2.297 71.174 68.868 0.014 0.000 1.018 48 T HN 0.423 nan 8.240 nan 0.000 0.451 49 Q N 1.127 120.997 119.800 0.116 0.000 2.359 49 Q HA 0.682 5.022 4.340 -0.000 0.000 0.275 49 Q C -0.237 175.849 176.000 0.144 0.000 1.082 49 Q CA -0.816 55.090 55.803 0.172 0.000 0.849 49 Q CB 1.589 30.519 28.738 0.320 0.000 1.377 49 Q HN 0.891 nan 8.270 nan 0.000 0.452 50 T N -1.768 112.876 114.554 0.150 0.000 2.882 50 T HA 0.527 4.877 4.350 -0.000 0.000 0.287 50 T C 0.925 175.701 174.700 0.126 0.000 0.992 50 T CA -0.207 61.957 62.100 0.106 0.000 1.076 50 T CB 1.071 69.990 68.868 0.085 0.000 0.961 50 T HN 0.929 nan 8.240 nan 0.000 0.490 51 G N 0.967 109.784 108.800 0.029 0.000 2.168 51 G HA2 -0.223 3.736 3.960 -0.000 0.000 0.257 51 G HA3 -0.223 3.736 3.960 -0.000 0.000 0.257 51 G C -0.184 174.476 174.900 -0.400 0.000 0.997 51 G CA 0.022 45.066 45.100 -0.094 0.000 0.708 51 G HN 0.710 nan 8.290 nan 0.000 0.520 52 F N -1.114 118.751 119.950 -0.142 0.000 2.588 52 F HA 0.505 5.032 4.527 -0.000 0.000 0.314 52 F C 0.384 176.089 175.800 -0.159 0.000 1.134 52 F CA -0.919 56.913 58.000 -0.280 0.000 0.961 52 F CB 2.002 40.659 39.000 -0.572 0.000 1.239 52 F HN 0.030 nan 8.300 nan 0.000 0.448 53 V N 3.798 123.733 119.914 0.034 0.000 2.740 53 V HA 0.120 4.240 4.120 -0.000 0.000 0.303 53 V C 0.824 177.014 176.094 0.159 0.000 1.054 53 V CA -0.485 61.853 62.300 0.064 0.000 1.106 53 V CB 0.476 32.331 31.823 0.054 0.000 0.957 53 V HN 0.589 nan 8.190 nan 0.000 0.486 54 R N 3.515 124.097 120.500 0.138 0.000 3.209 54 R HA -0.145 4.195 4.340 -0.000 0.000 0.307 54 R C -0.029 176.509 176.300 0.396 0.000 0.723 54 R CA 0.638 56.833 56.100 0.159 0.000 1.087 54 R CB -0.226 30.036 30.300 -0.063 0.000 0.904 54 R HN 0.850 nan 8.270 nan 0.000 0.383 55 Y N -0.228 120.168 120.300 0.160 0.000 2.779 55 Y HA 0.395 4.944 4.550 -0.000 0.000 0.251 55 Y C -0.706 175.279 175.900 0.141 0.000 1.145 55 Y CA -1.492 56.716 58.100 0.180 0.000 1.201 55 Y CB -0.122 38.369 38.460 0.051 0.000 1.281 55 Y HN 0.251 nan 8.280 nan 0.000 0.563 56 D N 1.041 121.488 120.400 0.079 0.000 2.387 56 D HA 0.225 4.864 4.640 -0.000 0.000 0.255 56 D C -0.027 176.361 176.300 0.147 0.000 1.081 56 D CA 0.397 54.359 54.000 -0.064 0.000 0.994 56 D CB 0.869 41.627 40.800 -0.069 0.000 1.127 56 D HN 0.277 nan 8.370 nan 0.000 0.513 57 D N 0.578 121.003 120.400 0.040 0.000 2.723 57 D HA -0.161 4.479 4.640 -0.000 0.000 0.236 57 D C 0.790 177.158 176.300 0.113 0.000 1.138 57 D CA 1.185 55.233 54.000 0.080 0.000 0.676 57 D CB -1.124 39.752 40.800 0.127 0.000 1.069 57 D HN 0.760 nan 8.370 nan 0.000 0.430 58 G N -1.220 107.568 108.800 -0.020 0.000 2.179 58 G HA2 -0.356 3.604 3.960 -0.000 0.000 0.260 58 G HA3 -0.356 3.604 3.960 -0.000 0.000 0.260 58 G C -0.005 174.729 174.900 -0.277 0.000 0.977 58 G CA 0.691 45.693 45.100 -0.164 0.000 0.641 58 G HN 0.477 nan 8.290 nan 0.000 0.533 59 Y N -1.341 118.821 120.300 -0.230 0.000 2.562 59 Y HA 0.670 5.220 4.550 -0.000 0.000 0.343 59 Y C 0.171 175.946 175.900 -0.207 0.000 1.025 59 Y CA -1.107 56.776 58.100 -0.362 0.000 1.082 59 Y CB 2.424 40.364 38.460 -0.867 0.000 1.264 59 Y HN 0.086 nan 8.280 nan 0.000 0.478 60 V N 1.561 121.541 119.914 0.111 0.000 2.444 60 V HA 0.316 4.436 4.120 -0.000 0.000 0.294 60 V C -0.298 175.942 176.094 0.244 0.000 1.022 60 V CA -0.789 61.647 62.300 0.227 0.000 0.850 60 V CB 1.679 33.606 31.823 0.174 0.000 0.992 60 V HN 0.797 nan 8.190 nan 0.000 0.426 61 S N 3.588 119.491 115.700 0.338 0.000 2.565 61 S HA 0.650 5.120 4.470 -0.000 0.000 0.276 61 S C 0.204 174.929 174.600 0.209 0.000 1.326 61 S CA -0.052 58.324 58.200 0.293 0.000 1.045 61 S CB 0.712 64.091 63.200 0.298 0.000 0.918 61 S HN 1.045 nan 8.310 nan 0.000 0.505 62 T N 0.948 115.609 114.554 0.178 0.000 2.864 62 T HA 0.758 5.108 4.350 -0.000 0.000 0.289 62 T C -0.644 174.155 174.700 0.164 0.000 1.082 62 T CA -0.775 61.425 62.100 0.167 0.000 1.009 62 T CB 1.483 70.432 68.868 0.133 0.000 1.234 62 T HN 0.418 nan 8.240 nan 0.000 0.526 63 S N -0.078 115.739 115.700 0.196 0.000 2.638 63 S HA 0.534 5.003 4.470 -0.000 0.000 0.302 63 S C 1.072 175.818 174.600 0.243 0.000 1.096 63 S CA -0.972 57.343 58.200 0.192 0.000 0.953 63 S CB 1.429 64.741 63.200 0.186 0.000 1.107 63 S HN 0.687 nan 8.310 nan 0.000 0.503 64 L N 1.206 122.543 121.223 0.191 0.000 2.395 64 L HA 0.113 4.453 4.340 -0.000 0.000 0.218 64 L C 0.882 177.897 176.870 0.242 0.000 1.130 64 L CA 0.419 55.380 54.840 0.202 0.000 0.826 64 L CB -0.144 41.988 42.059 0.121 0.000 0.941 64 L HN 0.676 nan 8.230 nan 0.000 0.451 65 S N -1.892 113.875 115.700 0.113 0.000 2.595 65 S HA 0.299 4.769 4.470 -0.000 0.000 0.281 65 S C 0.220 174.502 174.600 -0.530 0.000 1.117 65 S CA -0.785 57.303 58.200 -0.187 0.000 0.873 65 S CB 2.176 65.313 63.200 -0.105 0.000 1.108 65 S HN -0.040 nan 8.310 nan 0.000 0.477 66 L N 1.205 121.818 121.223 -1.017 0.000 2.079 66 L HA 0.069 4.409 4.340 -0.000 0.000 0.210 66 L C 2.565 179.295 176.870 -0.233 0.000 1.081 66 L CA 1.697 56.109 54.840 -0.713 0.000 0.752 66 L CB -0.703 40.966 42.059 -0.650 0.000 0.896 66 L HN 0.865 nan 8.230 nan 0.000 0.433 67 R N -0.536 119.859 120.500 -0.175 0.000 2.070 67 R HA -0.111 4.228 4.340 -0.000 0.000 0.233 67 R C 2.259 178.574 176.300 0.024 0.000 1.137 67 R CA 1.764 57.841 56.100 -0.038 0.000 0.945 67 R CB -0.658 29.613 30.300 -0.048 0.000 0.845 67 R HN 0.478 nan 8.270 nan 0.000 0.430 68 S N 0.636 116.341 115.700 0.007 0.000 2.359 68 S HA -0.168 4.302 4.470 -0.000 0.000 0.224 68 S C 2.018 176.661 174.600 0.072 0.000 1.035 68 S CA 1.417 59.643 58.200 0.043 0.000 1.018 68 S CB -0.294 62.941 63.200 0.057 0.000 0.876 68 S HN 0.536 nan 8.310 nan 0.000 0.448 69 A N 0.907 123.785 122.820 0.097 0.000 1.972 69 A HA -0.170 4.150 4.320 -0.000 0.000 0.219 69 A C 1.933 179.625 177.584 0.181 0.000 1.169 69 A CA 1.534 53.664 52.037 0.156 0.000 0.635 69 A CB -0.880 18.260 19.000 0.234 0.000 0.810 69 A HN 0.725 nan 8.150 nan 0.000 0.446 70 H N -0.256 118.850 119.070 0.059 0.000 2.395 70 H HA 0.009 4.565 4.556 -0.000 0.000 0.299 70 H C 1.872 177.244 175.328 0.073 0.000 1.070 70 H CA 1.339 57.437 56.048 0.084 0.000 1.356 70 H CB -0.025 29.744 29.762 0.012 0.000 1.401 70 H HN 0.427 nan 8.280 nan 0.000 0.524 71 L N 0.445 121.648 121.223 -0.033 0.000 2.017 71 L HA -0.165 4.174 4.340 -0.000 0.000 0.208 71 L C 3.132 179.956 176.870 -0.077 0.000 1.073 71 L CA 1.005 55.789 54.840 -0.093 0.000 0.745 71 L CB -0.651 41.393 42.059 -0.024 0.000 0.894 71 L HN 0.304 nan 8.230 nan 0.000 0.432 72 A N 0.620 123.425 122.820 -0.024 0.000 1.865 72 A HA -0.183 4.136 4.320 -0.000 0.000 0.217 72 A C 2.422 179.948 177.584 -0.097 0.000 1.191 72 A CA 2.022 54.039 52.037 -0.034 0.000 0.623 72 A CB -1.458 17.549 19.000 0.012 0.000 0.826 72 A HN 0.449 nan 8.150 nan 0.000 0.444 73 G N -1.546 107.193 108.800 -0.100 0.000 2.442 73 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.219 73 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.219 73 G C 1.565 176.271 174.900 -0.323 0.000 1.141 73 G CA 1.073 45.986 45.100 -0.311 0.000 0.763 73 G HN 0.450 nan 8.290 nan 0.000 0.554 74 Q N 0.429 120.125 119.800 -0.175 0.000 2.123 74 Q HA -0.007 4.333 4.340 -0.000 0.000 0.199 74 Q C 2.791 178.727 176.000 -0.108 0.000 0.966 74 Q CA 1.183 56.907 55.803 -0.131 0.000 0.845 74 Q CB -0.538 28.079 28.738 -0.201 0.000 0.907 74 Q HN 0.478 nan 8.270 nan 0.000 0.439 75 S N -0.272 115.362 115.700 -0.110 0.000 2.387 75 S HA 0.022 4.492 4.470 -0.000 0.000 0.226 75 S C 1.801 176.350 174.600 -0.086 0.000 1.026 75 S CA 0.605 58.757 58.200 -0.080 0.000 0.972 75 S CB 0.108 63.268 63.200 -0.066 0.000 0.814 75 S HN 0.305 nan 8.310 nan 0.000 0.477 76 I N -0.002 120.490 120.570 -0.130 0.000 3.526 76 I HA 0.204 4.374 4.170 -0.000 0.000 0.294 76 I C 0.640 176.655 176.117 -0.171 0.000 1.229 76 I CA 0.498 61.717 61.300 -0.135 0.000 1.408 76 I CB 0.304 38.220 38.000 -0.141 0.000 1.127 76 I HN 0.170 nan 8.210 nan 0.000 0.439 77 L N 0.100 121.157 121.223 -0.277 0.000 3.066 77 L HA 0.202 4.541 4.340 -0.000 0.000 0.265 77 L C 2.042 178.902 176.870 -0.016 0.000 1.232 77 L CA -0.020 54.656 54.840 -0.273 0.000 1.031 77 L CB 0.129 41.670 42.059 -0.864 0.000 1.379 77 L HN 0.123 nan 8.230 nan 0.000 0.563 78 S N 0.088 115.781 115.700 -0.012 0.000 2.392 78 S HA -0.199 4.271 4.470 -0.000 0.000 0.232 78 S C 2.018 176.669 174.600 0.085 0.000 1.041 78 S CA 1.540 59.769 58.200 0.048 0.000 1.026 78 S CB -0.765 62.443 63.200 0.013 0.000 0.845 78 S HN 0.498 nan 8.310 nan 0.000 0.465 79 G N 0.046 108.877 108.800 0.051 0.000 2.448 79 G HA2 0.051 4.010 3.960 -0.000 0.000 0.218 79 G HA3 0.051 4.010 3.960 -0.000 0.000 0.218 79 G C 0.223 175.095 174.900 -0.045 0.000 1.135 79 G CA -0.025 45.057 45.100 -0.030 0.000 0.784 79 G HN 0.545 nan 8.290 nan 0.000 0.543 80 Y N 1.435 121.713 120.300 -0.037 0.000 2.511 80 Y HA 0.156 4.706 4.550 -0.000 0.000 0.332 80 Y C 1.906 177.750 175.900 -0.094 0.000 1.177 80 Y CA 0.250 58.323 58.100 -0.045 0.000 1.422 80 Y CB 1.192 39.639 38.460 -0.022 0.000 1.271 80 Y HN 0.024 nan 8.280 nan 0.000 0.550 81 S N 0.153 115.815 115.700 -0.063 0.000 2.414 81 S HA -0.000 4.470 4.470 -0.000 0.000 0.227 81 S C 0.268 174.569 174.600 -0.497 0.000 1.022 81 S CA 0.752 58.660 58.200 -0.486 0.000 0.958 81 S CB 0.056 62.961 63.200 -0.492 0.000 0.797 81 S HN 0.666 nan 8.310 nan 0.000 0.493 82 T N 2.044 116.478 114.554 -0.199 0.000 2.928 82 T HA 0.620 4.970 4.350 -0.000 0.000 0.296 82 T C -0.986 173.636 174.700 -0.129 0.000 1.000 82 T CA -0.789 61.150 62.100 -0.268 0.000 0.989 82 T CB 1.416 70.132 68.868 -0.253 0.000 1.005 82 T HN 0.407 nan 8.240 nan 0.000 0.442 83 Y N 0.435 120.520 120.300 -0.359 0.000 2.805 83 Y HA 0.874 5.424 4.550 -0.000 0.000 0.323 83 Y C -1.850 173.741 175.900 -0.515 0.000 1.279 83 Y CA -1.832 56.078 58.100 -0.316 0.000 1.103 83 Y CB 1.044 39.346 38.460 -0.264 0.000 1.324 83 Y HN 0.517 nan 8.280 nan 0.000 0.498 84 Y N 0.443 120.792 120.300 0.083 0.000 2.536 84 Y HA 0.668 5.217 4.550 -0.000 0.000 0.347 84 Y C -0.793 175.121 175.900 0.024 0.000 1.000 84 Y CA -1.410 56.632 58.100 -0.096 0.000 1.051 84 Y CB 2.273 40.501 38.460 -0.386 0.000 1.259 84 Y HN 0.471 nan 8.280 nan 0.000 0.468 85 I N 3.039 123.700 120.570 0.152 0.000 2.382 85 I HA 0.256 4.426 4.170 -0.000 0.000 0.285 85 I C -1.200 175.016 176.117 0.166 0.000 1.007 85 I CA -0.768 60.689 61.300 0.262 0.000 1.142 85 I CB 0.760 38.974 38.000 0.357 0.000 1.289 85 I HN 0.495 nan 8.210 nan 0.000 0.453 86 Y N 5.221 125.720 120.300 0.333 0.000 2.309 86 Y HA 0.321 4.870 4.550 -0.000 0.000 0.327 86 Y C 0.332 176.328 175.900 0.160 0.000 1.172 86 Y CA -0.355 57.902 58.100 0.262 0.000 1.280 86 Y CB 1.190 39.756 38.460 0.176 0.000 1.234 86 Y HN 0.187 nan 8.280 nan 0.000 0.512 87 V N 5.833 125.848 119.914 0.168 0.000 2.398 87 V HA 0.399 4.519 4.120 -0.000 0.000 0.286 87 V C -0.259 175.792 176.094 -0.072 0.000 1.026 87 V CA -0.717 61.537 62.300 -0.077 0.000 0.868 87 V CB 1.029 32.823 31.823 -0.048 0.000 0.982 87 V HN 0.532 nan 8.190 nan 0.000 0.443 88 I N 3.505 123.966 120.570 -0.181 0.000 2.608 88 I HA 0.724 4.894 4.170 -0.000 0.000 0.295 88 I C 0.407 176.413 176.117 -0.185 0.000 1.049 88 I CA -0.371 60.851 61.300 -0.130 0.000 1.063 88 I CB 2.059 40.016 38.000 -0.071 0.000 1.248 88 I HN 0.678 nan 8.210 nan 0.000 0.424 89 A N 3.031 125.752 122.820 -0.165 0.000 2.322 89 A HA 0.621 4.940 4.320 -0.000 0.000 0.269 89 A C 0.249 177.769 177.584 -0.106 0.000 1.094 89 A CA -0.356 51.604 52.037 -0.127 0.000 0.807 89 A CB 0.211 19.200 19.000 -0.019 0.000 1.047 89 A HN 0.739 nan 8.150 nan 0.000 0.487 90 T N -0.747 113.774 114.554 -0.055 0.000 2.919 90 T HA 0.613 4.963 4.350 -0.000 0.000 0.302 90 T C -0.021 174.687 174.700 0.014 0.000 1.031 90 T CA 0.205 62.286 62.100 -0.033 0.000 1.127 90 T CB 1.015 69.865 68.868 -0.030 0.000 0.952 90 T HN 2.014 nan 8.240 nan 0.000 0.540 91 A N 3.251 126.075 122.820 0.006 0.000 2.601 91 A HA 0.697 5.017 4.320 -0.000 0.000 0.291 91 A C -2.753 174.813 177.584 -0.030 0.000 1.075 91 A CA -1.572 50.498 52.037 0.055 0.000 0.671 91 A CB 0.788 19.919 19.000 0.218 0.000 1.277 91 A HN 0.489 nan 8.150 nan 0.000 0.417 92 P HA -0.011 nan 4.420 nan 0.000 0.244 92 P C 0.510 177.694 177.300 -0.193 0.000 1.211 92 P CA 0.886 63.900 63.100 -0.144 0.000 0.760 92 P CB -0.139 31.515 31.700 -0.076 0.000 0.961 93 N N -1.588 117.068 118.700 -0.074 0.000 2.461 93 N HA -0.005 4.735 4.740 -0.000 0.000 0.188 93 N C 0.306 175.772 175.510 -0.073 0.000 1.134 93 N CA 0.528 53.572 53.050 -0.010 0.000 0.878 93 N CB -0.387 38.158 38.487 0.096 0.000 0.972 93 N HN 0.102 nan 8.380 nan 0.000 0.456 94 M N 0.664 120.125 119.600 -0.231 0.000 2.336 94 M HA 0.397 4.877 4.480 -0.000 0.000 0.342 94 M C -1.161 174.938 176.300 -0.336 0.000 1.128 94 M CA -0.462 54.765 55.300 -0.120 0.000 1.016 94 M CB 1.010 33.569 32.600 -0.067 0.000 1.665 94 M HN -0.166 nan 8.290 nan 0.000 0.445 95 F N 1.126 121.126 119.950 0.084 0.000 2.551 95 F HA 0.363 4.890 4.527 -0.000 0.000 0.316 95 F C 0.615 176.435 175.800 0.032 0.000 1.089 95 F CA -0.970 57.058 58.000 0.048 0.000 0.915 95 F CB 1.262 40.291 39.000 0.047 0.000 1.186 95 F HN 0.496 nan 8.300 nan 0.000 0.456 96 N N 1.930 120.736 118.700 0.178 0.000 2.411 96 N HA 0.112 4.851 4.740 -0.000 0.000 0.259 96 N C 0.742 176.329 175.510 0.129 0.000 1.103 96 N CA 0.171 53.295 53.050 0.123 0.000 0.954 96 N CB 1.513 40.052 38.487 0.087 0.000 1.085 96 N HN 0.487 nan 8.380 nan 0.000 0.485 97 V N 4.076 124.051 119.914 0.102 0.000 2.358 97 V HA -0.214 3.906 4.120 -0.000 0.000 0.246 97 V C 1.855 178.000 176.094 0.085 0.000 1.047 97 V CA 1.343 63.685 62.300 0.069 0.000 1.035 97 V CB -0.437 31.413 31.823 0.045 0.000 0.658 97 V HN 0.659 nan 8.190 nan 0.000 0.452 98 N N 0.350 119.100 118.700 0.084 0.000 2.223 98 N HA -0.142 4.597 4.740 -0.000 0.000 0.185 98 N C 1.494 177.090 175.510 0.142 0.000 1.016 98 N CA 1.464 54.570 53.050 0.094 0.000 0.863 98 N CB -0.383 38.147 38.487 0.071 0.000 0.983 98 N HN 0.486 nan 8.380 nan 0.000 0.429 99 D N 0.002 120.486 120.400 0.140 0.000 2.123 99 D HA -0.025 4.615 4.640 -0.000 0.000 0.200 99 D C 2.058 178.509 176.300 0.251 0.000 0.976 99 D CA 0.500 54.597 54.000 0.163 0.000 0.831 99 D CB -0.173 40.693 40.800 0.110 0.000 0.974 99 D HN 0.010 nan 8.370 nan 0.000 0.469 100 V N 0.800 120.851 119.914 0.229 0.000 2.379 100 V HA -0.105 4.015 4.120 -0.000 0.000 0.245 100 V C 2.370 178.789 176.094 0.543 0.000 1.044 100 V CA 1.024 63.515 62.300 0.318 0.000 1.036 100 V CB -0.214 31.683 31.823 0.124 0.000 0.664 100 V HN 0.185 nan 8.190 nan 0.000 0.453 101 L N -0.694 120.749 121.223 0.366 0.000 2.529 101 L HA 0.335 4.675 4.340 -0.000 0.000 0.223 101 L C 1.679 178.901 176.870 0.586 0.000 1.113 101 L CA 0.697 55.781 54.840 0.408 0.000 0.861 101 L CB -0.735 41.426 42.059 0.170 0.000 1.012 101 L HN 0.546 nan 8.230 nan 0.000 0.461 102 G N 1.173 110.269 108.800 0.494 0.000 2.583 102 G HA2 -0.405 3.555 3.960 -0.000 0.000 0.292 102 G HA3 -0.405 3.555 3.960 -0.000 0.000 0.292 102 G C 0.880 175.890 174.900 0.184 0.000 1.203 102 G CA 0.949 46.288 45.100 0.397 0.000 0.987 102 G HN 0.169 nan 8.290 nan 0.000 0.554 103 V N -2.800 117.140 119.914 0.044 0.000 2.720 103 V HA -0.006 4.114 4.120 -0.000 0.000 0.256 103 V C 2.183 178.074 176.094 -0.338 0.000 1.082 103 V CA 2.615 64.788 62.300 -0.212 0.000 1.101 103 V CB -0.925 30.668 31.823 -0.382 0.000 0.693 103 V HN 0.694 nan 8.190 nan 0.000 0.479 104 Y N 0.886 121.249 120.300 0.106 0.000 2.471 104 Y HA 0.388 4.938 4.550 -0.000 0.000 0.286 104 Y C 1.803 177.778 175.900 0.126 0.000 1.188 104 Y CA 0.007 58.171 58.100 0.107 0.000 1.286 104 Y CB -0.494 38.009 38.460 0.071 0.000 1.072 104 Y HN 0.241 nan 8.280 nan 0.000 0.517 105 S N 1.878 117.668 115.700 0.150 0.000 2.515 105 S HA 0.027 4.497 4.470 -0.000 0.000 0.285 105 S C -1.410 173.152 174.600 -0.063 0.000 1.265 105 S CA -1.157 57.075 58.200 0.054 0.000 1.079 105 S CB 0.705 63.929 63.200 0.040 0.000 0.877 105 S HN 0.119 nan 8.310 nan 0.000 0.493 106 P HA -0.028 nan 4.420 nan 0.000 0.217 106 P C -0.137 176.804 177.300 -0.598 0.000 1.150 106 P CA 1.173 64.001 63.100 -0.454 0.000 0.832 106 P CB 0.123 31.393 31.700 -0.716 0.000 0.787 107 H N -3.294 115.613 119.070 -0.271 0.000 2.511 107 H HA 0.259 4.815 4.556 -0.000 0.000 0.228 107 H C -1.974 172.960 175.328 -0.656 0.000 1.424 107 H CA -1.800 53.905 56.048 -0.572 0.000 1.321 107 H CB 0.541 30.090 29.762 -0.354 0.000 1.720 107 H HN 0.086 nan 8.280 nan 0.000 0.512 108 P HA -0.190 nan 4.420 nan 0.000 0.215 108 P C 1.484 178.710 177.300 -0.122 0.000 1.157 108 P CA 1.400 64.386 63.100 -0.189 0.000 0.868 108 P CB -0.126 31.539 31.700 -0.058 0.000 0.788 109 Y N -0.183 120.160 120.300 0.072 0.000 2.384 109 Y HA -0.063 4.487 4.550 -0.000 0.000 0.289 109 Y C 1.779 177.712 175.900 0.055 0.000 1.152 109 Y CA 0.644 58.777 58.100 0.056 0.000 1.258 109 Y CB -1.967 36.520 38.460 0.046 0.000 0.979 109 Y HN 0.068 nan 8.280 nan 0.000 0.549 110 E N 0.481 120.702 120.200 0.035 0.000 2.285 110 E HA -0.116 4.233 4.350 -0.000 0.000 0.194 110 E C 0.073 176.712 176.600 0.066 0.000 0.997 110 E CA 0.573 57.019 56.400 0.077 0.000 0.845 110 E CB -0.095 29.618 29.700 0.022 0.000 0.782 110 E HN 0.544 nan 8.360 nan 0.000 0.491 111 Q N 1.238 121.065 119.800 0.045 0.000 2.454 111 Q HA -0.194 4.145 4.340 -0.000 0.000 0.341 111 Q C -1.001 175.043 176.000 0.074 0.000 1.437 111 Q CA 0.461 56.300 55.803 0.060 0.000 0.935 111 Q CB -1.461 27.320 28.738 0.073 0.000 1.164 111 Q HN 0.377 nan 8.270 nan 0.000 0.373 112 E N 0.078 120.321 120.200 0.073 0.000 2.349 112 E HA 0.446 4.796 4.350 -0.000 0.000 0.265 112 E C -0.230 176.435 176.600 0.107 0.000 1.064 112 E CA -0.560 55.899 56.400 0.099 0.000 0.886 112 E CB 1.485 31.248 29.700 0.106 0.000 1.036 112 E HN 0.061 nan 8.360 nan 0.000 0.413 113 V N 2.205 122.192 119.914 0.121 0.000 2.409 113 V HA 0.212 4.332 4.120 -0.000 0.000 0.291 113 V C -0.389 175.795 176.094 0.150 0.000 1.020 113 V CA -0.501 61.870 62.300 0.120 0.000 0.848 113 V CB 1.710 33.588 31.823 0.092 0.000 0.990 113 V HN 0.572 nan 8.190 nan 0.000 0.430 114 S N 3.330 119.139 115.700 0.180 0.000 2.472 114 S HA 0.761 5.231 4.470 -0.000 0.000 0.303 114 S C 0.105 174.896 174.600 0.318 0.000 1.099 114 S CA -0.454 57.872 58.200 0.211 0.000 1.077 114 S CB 1.718 64.970 63.200 0.087 0.000 1.031 114 S HN 0.981 nan 8.310 nan 0.000 0.487 115 A N 3.007 125.978 122.820 0.251 0.000 2.269 115 A HA 0.514 4.834 4.320 -0.000 0.000 0.302 115 A C -0.277 177.393 177.584 0.143 0.000 1.266 115 A CA -0.552 51.604 52.037 0.199 0.000 0.894 115 A CB -0.004 19.059 19.000 0.104 0.000 1.147 115 A HN 0.674 nan 8.150 nan 0.000 0.537 116 L N 3.783 125.062 121.223 0.093 0.000 2.530 116 L HA 0.499 4.839 4.340 -0.000 0.000 0.273 116 L C 1.121 177.873 176.870 -0.197 0.000 1.141 116 L CA 1.535 56.145 54.840 -0.383 0.000 0.905 116 L CB -0.424 41.559 42.059 -0.128 0.000 1.202 116 L HN 1.490 nan 8.230 nan 0.000 0.473 117 G N 2.612 111.246 108.800 -0.278 0.000 2.175 117 G HA2 0.119 4.079 3.960 -0.000 0.000 0.244 117 G HA3 0.119 4.079 3.960 -0.000 0.000 0.244 117 G C 0.991 175.942 174.900 0.084 0.000 0.982 117 G CA 0.150 45.174 45.100 -0.127 0.000 0.641 117 G HN 2.122 nan 8.290 nan 0.000 0.527 118 G N -1.171 107.677 108.800 0.080 0.000 2.483 118 G HA2 0.241 4.201 3.960 -0.000 0.000 0.521 118 G HA3 0.241 4.201 3.960 -0.000 0.000 0.521 118 G C -0.647 174.290 174.900 0.062 0.000 1.278 118 G CA -0.276 44.894 45.100 0.117 0.000 0.965 118 G HN 1.218 nan 8.290 nan 0.000 0.504 119 I N 2.473 123.012 120.570 -0.052 0.000 2.411 119 I HA 0.364 4.534 4.170 -0.000 0.000 0.284 119 I C -2.018 173.905 176.117 -0.324 0.000 1.012 119 I CA -2.161 59.053 61.300 -0.144 0.000 1.119 119 I CB 2.567 40.515 38.000 -0.087 0.000 1.261 119 I HN 0.302 nan 8.210 nan 0.000 0.448 120 P HA -0.088 nan 4.420 nan 0.000 0.268 120 P C 0.328 177.505 177.300 -0.205 0.000 1.204 120 P CA 0.104 62.817 63.100 -0.645 0.000 0.768 120 P CB 0.650 31.936 31.700 -0.690 0.000 0.842 121 Y N 3.400 123.555 120.300 -0.241 0.000 2.241 121 Y HA -0.276 4.274 4.550 -0.000 0.000 0.286 121 Y C 2.293 178.197 175.900 0.007 0.000 1.166 121 Y CA 2.598 60.639 58.100 -0.098 0.000 1.203 121 Y CB -0.598 37.818 38.460 -0.073 0.000 0.977 121 Y HN 0.389 nan 8.280 nan 0.000 0.529 122 S N -0.967 114.794 115.700 0.102 0.000 2.555 122 S HA -0.173 4.296 4.470 -0.000 0.000 0.230 122 S C 1.693 176.368 174.600 0.125 0.000 0.978 122 S CA 0.920 59.195 58.200 0.126 0.000 0.934 122 S CB -0.304 63.016 63.200 0.200 0.000 0.766 122 S HN 0.712 nan 8.310 nan 0.000 0.533 123 Q N 0.327 120.084 119.800 -0.072 0.000 2.360 123 Q HA 0.339 4.678 4.340 -0.000 0.000 0.202 123 Q C -0.275 175.646 176.000 -0.132 0.000 0.915 123 Q CA -0.036 55.522 55.803 -0.409 0.000 0.943 123 Q CB 0.166 28.626 28.738 -0.464 0.000 1.064 123 Q HN 0.587 nan 8.270 nan 0.000 0.511 124 I N 1.630 122.171 120.570 -0.049 0.000 2.304 124 I HA 0.024 4.194 4.170 -0.000 0.000 0.291 124 I C 0.192 176.240 176.117 -0.115 0.000 1.018 124 I CA -0.452 60.819 61.300 -0.049 0.000 1.260 124 I CB 0.793 38.776 38.000 -0.028 0.000 1.390 124 I HN 0.196 nan 8.210 nan 0.000 0.475 125 Y N 7.033 127.097 120.300 -0.393 0.000 2.163 125 Y HA 0.112 4.662 4.550 -0.000 0.000 0.288 125 Y C 1.204 176.811 175.900 -0.488 0.000 1.136 125 Y CA 1.415 59.076 58.100 -0.733 0.000 1.147 125 Y CB 0.218 38.227 38.460 -0.753 0.000 0.987 125 Y HN 0.557 nan 8.280 nan 0.000 0.509 126 G N -2.674 105.887 108.800 -0.399 0.000 2.427 126 G HA2 0.381 4.341 3.960 -0.000 0.000 0.306 126 G HA3 0.381 4.341 3.960 -0.000 0.000 0.306 126 G C -2.184 172.536 174.900 -0.301 0.000 1.280 126 G CA -0.421 44.264 45.100 -0.690 0.000 0.837 126 G HN 0.338 nan 8.290 nan 0.000 0.482 127 W N -1.959 119.192 121.300 -0.248 0.000 3.137 127 W HA 0.796 5.455 4.660 -0.000 0.000 0.324 127 W C -2.183 174.178 176.519 -0.263 0.000 1.253 127 W CA -1.747 55.414 57.345 -0.307 0.000 1.183 127 W CB 0.828 30.015 29.460 -0.454 0.000 1.424 127 W HN 0.522 nan 8.180 nan 0.000 0.566 128 Y N 1.554 122.006 120.300 0.254 0.000 2.377 128 Y HA 0.600 5.150 4.550 -0.000 0.000 0.339 128 Y C 0.751 176.724 175.900 0.122 0.000 1.011 128 Y CA -1.386 56.823 58.100 0.182 0.000 1.093 128 Y CB 1.661 40.146 38.460 0.041 0.000 1.201 128 Y HN 0.191 nan 8.280 nan 0.000 0.455 129 R N 1.569 122.204 120.500 0.224 0.000 2.410 129 R HA 0.609 4.949 4.340 -0.000 0.000 0.288 129 R C -1.221 174.923 176.300 -0.259 0.000 1.051 129 R CA -0.800 55.191 56.100 -0.181 0.000 1.021 129 R CB 1.094 31.311 30.300 -0.139 0.000 1.032 129 R HN 0.364 nan 8.270 nan 0.000 0.481 130 V N 2.914 122.511 119.914 -0.528 0.000 2.448 130 V HA 0.252 4.372 4.120 -0.000 0.000 0.295 130 V C -0.675 175.116 176.094 -0.506 0.000 1.025 130 V CA -0.899 61.061 62.300 -0.566 0.000 0.859 130 V CB 1.659 32.835 31.823 -1.078 0.000 0.988 130 V HN 0.806 nan 8.190 nan 0.000 0.431 131 N N 4.359 122.882 118.700 -0.295 0.000 2.442 131 N HA 0.637 5.377 4.740 -0.000 0.000 0.274 131 N C -0.621 174.834 175.510 -0.092 0.000 1.002 131 N CA -0.759 52.136 53.050 -0.259 0.000 0.910 131 N CB 0.912 39.367 38.487 -0.054 0.000 1.244 131 N HN 0.571 nan 8.380 nan 0.000 0.492 132 F N 1.581 121.516 119.950 -0.026 0.000 3.091 132 F HA -0.221 4.306 4.527 -0.000 0.000 0.288 132 F C 1.540 177.359 175.800 0.032 0.000 0.907 132 F CA 1.038 59.048 58.000 0.017 0.000 1.028 132 F CB -1.847 37.156 39.000 0.006 0.000 1.022 132 F HN 0.860 nan 8.300 nan 0.000 0.665 133 G N -1.775 107.082 108.800 0.096 0.000 2.179 133 G HA2 -0.212 3.747 3.960 -0.000 0.000 0.260 133 G HA3 -0.212 3.747 3.960 -0.000 0.000 0.260 133 G C -0.007 174.992 174.900 0.165 0.000 0.977 133 G CA -0.058 45.142 45.100 0.167 0.000 0.641 133 G HN 0.727 nan 8.290 nan 0.000 0.533 134 V N 2.203 122.152 119.914 0.058 0.000 2.370 134 V HA 0.483 4.603 4.120 -0.000 0.000 0.279 134 V C 0.947 176.963 176.094 -0.129 0.000 1.029 134 V CA -0.709 61.586 62.300 -0.008 0.000 0.870 134 V CB 1.504 33.344 31.823 0.028 0.000 0.984 134 V HN 0.316 nan 8.190 nan 0.000 0.451 135 I N 4.307 124.730 120.570 -0.245 0.000 2.517 135 I HA 0.092 4.262 4.170 -0.000 0.000 0.285 135 I C 0.514 176.527 176.117 -0.174 0.000 1.106 135 I CA 0.054 61.181 61.300 -0.288 0.000 1.402 135 I CB 0.437 38.169 38.000 -0.448 0.000 1.399 135 I HN 0.576 nan 8.210 nan 0.000 0.535 136 D N 7.193 127.534 120.400 -0.098 0.000 2.338 136 D HA -0.005 4.634 4.640 -0.000 0.000 0.255 136 D C 0.688 176.984 176.300 -0.006 0.000 1.237 136 D CA 0.144 54.125 54.000 -0.031 0.000 0.883 136 D CB 0.702 41.517 40.800 0.025 0.000 1.087 136 D HN 0.498 nan 8.370 nan 0.000 0.485 137 E N 2.673 122.836 120.200 -0.062 0.000 2.485 137 E HA -0.049 4.301 4.350 -0.000 0.000 0.194 137 E C 0.508 177.172 176.600 0.106 0.000 1.098 137 E CA -0.020 56.337 56.400 -0.072 0.000 0.878 137 E CB 0.255 29.865 29.700 -0.150 0.000 0.939 137 E HN 0.271 nan 8.360 nan 0.000 0.503 138 R N 2.003 122.543 120.500 0.067 0.000 2.220 138 R HA 0.113 4.453 4.340 -0.000 0.000 0.340 138 R C -0.486 175.732 176.300 -0.137 0.000 1.076 138 R CA -0.451 55.624 56.100 -0.042 0.000 0.920 138 R CB 0.214 30.444 30.300 -0.118 0.000 1.062 138 R HN 0.016 nan 8.270 nan 0.000 0.469 139 L N 4.957 126.116 121.223 -0.108 0.000 2.455 139 L HA 0.094 4.434 4.340 -0.000 0.000 0.272 139 L C -0.885 175.678 176.870 -0.511 0.000 1.174 139 L CA 0.379 54.991 54.840 -0.379 0.000 0.869 139 L CB 0.367 42.244 42.059 -0.303 0.000 1.130 139 L HN 0.600 nan 8.230 nan 0.000 0.474 140 H N 4.179 122.932 119.070 -0.528 0.000 2.488 140 H HA 0.536 5.092 4.556 -0.000 0.000 0.322 140 H C -0.310 174.493 175.328 -0.875 0.000 1.078 140 H CA -0.760 54.941 56.048 -0.577 0.000 1.260 140 H CB 0.773 30.180 29.762 -0.591 0.000 1.425 140 H HN 0.403 nan 8.280 nan 0.000 0.471 141 R N 1.891 122.050 120.500 -0.567 0.000 2.459 141 R HA 0.148 4.488 4.340 -0.000 0.000 0.281 141 R C -0.086 175.795 176.300 -0.699 0.000 1.050 141 R CA -0.691 54.993 56.100 -0.692 0.000 1.055 141 R CB 0.620 30.621 30.300 -0.497 0.000 1.045 141 R HN 0.674 nan 8.270 nan 0.000 0.495 142 N N 2.134 120.398 118.700 -0.727 0.000 2.408 142 N HA 0.053 4.793 4.740 -0.000 0.000 0.257 142 N C 0.618 176.008 175.510 -0.201 0.000 1.064 142 N CA 0.155 52.936 53.050 -0.448 0.000 0.952 142 N CB 0.569 38.831 38.487 -0.376 0.000 1.093 142 N HN 0.402 nan 8.380 nan 0.000 0.490 143 R N 2.385 122.845 120.500 -0.066 0.000 2.159 143 R HA -0.104 4.236 4.340 -0.000 0.000 0.237 143 R C 0.423 176.750 176.300 0.045 0.000 1.131 143 R CA 1.376 57.478 56.100 0.004 0.000 0.982 143 R CB 0.142 30.477 30.300 0.057 0.000 0.868 143 R HN 0.689 nan 8.270 nan 0.000 0.453 144 E N -0.435 119.806 120.200 0.068 0.000 2.476 144 E HA -0.016 4.333 4.350 -0.000 0.000 0.196 144 E C -0.674 175.976 176.600 0.083 0.000 1.029 144 E CA -0.389 56.073 56.400 0.104 0.000 0.896 144 E CB 0.232 30.071 29.700 0.231 0.000 1.012 144 E HN 0.199 nan 8.360 nan 0.000 0.475 145 Y N 2.564 122.822 120.300 -0.070 0.000 2.610 145 Y HA -0.038 4.511 4.550 -0.000 0.000 0.332 145 Y C -0.016 175.949 175.900 0.108 0.000 1.201 145 Y CA -0.475 57.616 58.100 -0.016 0.000 1.465 145 Y CB 0.511 38.906 38.460 -0.109 0.000 1.283 145 Y HN -0.181 nan 8.280 nan 0.000 0.563 146 R N 6.172 126.439 120.500 -0.388 0.000 2.280 146 R HA 0.058 4.397 4.340 -0.000 0.000 0.326 146 R C 0.735 176.739 176.300 -0.492 0.000 1.080 146 R CA -0.175 55.779 56.100 -0.242 0.000 1.002 146 R CB 0.261 30.533 30.300 -0.046 0.000 1.136 146 R HN 0.913 nan 8.270 nan 0.000 0.509 147 D N 2.301 122.453 120.400 -0.414 0.000 2.084 147 D HA -0.182 4.457 4.640 -0.000 0.000 0.194 147 D C 1.556 177.828 176.300 -0.047 0.000 0.990 147 D CA 1.212 55.102 54.000 -0.184 0.000 0.826 147 D CB 0.439 41.290 40.800 0.084 0.000 0.971 147 D HN 0.388 nan 8.370 nan 0.000 0.453 148 R N -0.846 119.636 120.500 -0.030 0.000 2.073 148 R HA -0.209 4.131 4.340 -0.000 0.000 0.234 148 R C 2.475 178.761 176.300 -0.024 0.000 1.134 148 R CA 1.205 57.301 56.100 -0.006 0.000 0.952 148 R CB -0.525 29.778 30.300 0.004 0.000 0.850 148 R HN 0.233 nan 8.270 nan 0.000 0.433 149 Y N 0.168 120.350 120.300 -0.198 0.000 2.114 149 Y HA -0.250 4.299 4.550 -0.000 0.000 0.284 149 Y C 1.660 177.354 175.900 -0.343 0.000 1.143 149 Y CA 1.732 59.644 58.100 -0.312 0.000 1.135 149 Y CB -0.601 37.569 38.460 -0.483 0.000 0.980 149 Y HN 0.085 nan 8.280 nan 0.000 0.499 150 Y N 0.139 120.333 120.300 -0.177 0.000 2.509 150 Y HA -0.067 4.482 4.550 -0.000 0.000 0.293 150 Y C 2.611 178.459 175.900 -0.086 0.000 1.133 150 Y CA 1.041 59.037 58.100 -0.173 0.000 1.283 150 Y CB -0.673 37.771 38.460 -0.026 0.000 1.001 150 Y HN 0.071 nan 8.280 nan 0.000 0.555 151 R N 1.187 121.728 120.500 0.068 0.000 2.191 151 R HA -0.263 4.077 4.340 -0.000 0.000 0.248 151 R C 1.097 177.406 176.300 0.015 0.000 1.127 151 R CA 2.265 58.401 56.100 0.061 0.000 0.943 151 R CB -0.332 29.982 30.300 0.023 0.000 0.891 151 R HN 0.469 nan 8.270 nan 0.000 0.439 152 N N -0.068 118.606 118.700 -0.044 0.000 2.238 152 N HA 0.063 4.803 4.740 -0.000 0.000 0.222 152 N C -0.151 175.318 175.510 -0.067 0.000 1.133 152 N CA 0.014 53.035 53.050 -0.049 0.000 0.854 152 N CB 0.288 38.741 38.487 -0.056 0.000 1.041 152 N HN 0.179 nan 8.380 nan 0.000 0.510 153 L N 0.029 121.213 121.223 -0.066 0.000 2.416 153 L HA 0.409 4.749 4.340 -0.000 0.000 0.262 153 L C 0.422 177.275 176.870 -0.030 0.000 1.093 153 L CA -0.612 54.186 54.840 -0.071 0.000 0.801 153 L CB 0.941 42.944 42.059 -0.092 0.000 1.191 153 L HN 0.105 nan 8.230 nan 0.000 0.459 154 N N -0.129 118.547 118.700 -0.040 0.000 2.577 154 N HA 0.419 5.159 4.740 -0.000 0.000 0.285 154 N C -0.765 174.710 175.510 -0.058 0.000 1.309 154 N CA -0.796 52.230 53.050 -0.039 0.000 0.798 154 N CB 1.987 40.450 38.487 -0.039 0.000 1.463 154 N HN 0.214 nan 8.380 nan 0.000 0.518 155 I N 1.457 121.987 120.570 -0.067 0.000 3.045 155 I HA -0.037 4.133 4.170 -0.000 0.000 0.288 155 I C 1.179 177.192 176.117 -0.173 0.000 1.238 155 I CA 0.043 61.273 61.300 -0.116 0.000 1.396 155 I CB -0.370 37.583 38.000 -0.079 0.000 1.355 155 I HN 0.494 nan 8.210 nan 0.000 0.601 156 A N 7.631 130.249 122.820 -0.336 0.000 2.407 156 A HA 0.424 4.744 4.320 -0.000 0.000 0.248 156 A C -1.993 175.478 177.584 -0.189 0.000 1.082 156 A CA -0.947 50.882 52.037 -0.348 0.000 0.785 156 A CB -0.652 17.870 19.000 -0.797 0.000 1.020 156 A HN 0.592 nan 8.150 nan 0.000 0.489 157 P HA 0.150 nan 4.420 nan 0.000 0.271 157 P C 0.739 178.014 177.300 -0.042 0.000 1.218 157 P CA 0.495 63.567 63.100 -0.047 0.000 0.780 157 P CB 1.019 32.701 31.700 -0.031 0.000 0.901 158 A N 3.112 125.877 122.820 -0.091 0.000 1.948 158 A HA -0.238 4.082 4.320 -0.000 0.000 0.220 158 A C 2.025 179.174 177.584 -0.725 0.000 1.177 158 A CA 1.711 53.594 52.037 -0.257 0.000 0.636 158 A CB -1.218 17.657 19.000 -0.209 0.000 0.815 158 A HN 0.667 nan 8.150 nan 0.000 0.449 159 E N -0.292 119.585 120.200 -0.538 0.000 2.114 159 E HA -0.257 4.093 4.350 -0.000 0.000 0.199 159 E C 1.344 177.753 176.600 -0.318 0.000 1.008 159 E CA 1.468 57.586 56.400 -0.470 0.000 0.810 159 E CB -0.305 29.349 29.700 -0.077 0.000 0.739 159 E HN 0.576 nan 8.360 nan 0.000 0.456 160 D N -0.597 119.744 120.400 -0.099 0.000 2.224 160 D HA -0.049 4.591 4.640 -0.000 0.000 0.205 160 D C 1.872 178.229 176.300 0.094 0.000 0.965 160 D CA 1.020 55.069 54.000 0.081 0.000 0.852 160 D CB -0.325 40.593 40.800 0.197 0.000 0.947 160 D HN 0.266 nan 8.370 nan 0.000 0.494 161 G N -0.568 108.230 108.800 -0.003 0.000 2.494 161 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.216 161 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.216 161 G C 1.114 175.948 174.900 -0.111 0.000 1.140 161 G CA 0.089 45.082 45.100 -0.179 0.000 0.801 161 G HN 0.186 nan 8.290 nan 0.000 0.536 162 Y N 1.925 122.231 120.300 0.010 0.000 2.114 162 Y HA -0.200 4.350 4.550 -0.000 0.000 0.282 162 Y C 2.879 178.939 175.900 0.267 0.000 1.165 162 Y CA 1.431 59.608 58.100 0.128 0.000 1.148 162 Y CB -0.534 37.853 38.460 -0.123 0.000 0.972 162 Y HN 0.312 nan 8.280 nan 0.000 0.504 163 R N 0.274 120.984 120.500 0.349 0.000 2.316 163 R HA 0.056 4.396 4.340 -0.000 0.000 0.202 163 R C 0.939 177.386 176.300 0.245 0.000 1.029 163 R CA 0.986 57.303 56.100 0.360 0.000 1.018 163 R CB -0.615 29.850 30.300 0.275 0.000 0.888 163 R HN 0.326 nan 8.270 nan 0.000 0.471 164 L N 0.154 121.455 121.223 0.130 0.000 2.728 164 L HA 0.388 4.728 4.340 -0.000 0.000 0.238 164 L C 2.043 178.907 176.870 -0.010 0.000 1.143 164 L CA 0.007 54.864 54.840 0.029 0.000 0.937 164 L CB 0.286 42.273 42.059 -0.120 0.000 1.225 164 L HN 0.202 nan 8.230 nan 0.000 0.507 165 A N 0.765 123.598 122.820 0.022 0.000 1.940 165 A HA -0.015 4.305 4.320 -0.000 0.000 0.219 165 A C 2.001 179.324 177.584 -0.436 0.000 1.176 165 A CA 1.596 53.466 52.037 -0.278 0.000 0.631 165 A CB -0.606 18.143 19.000 -0.418 0.000 0.814 165 A HN 0.576 nan 8.150 nan 0.000 0.446 166 G N -2.928 105.790 108.800 -0.138 0.000 2.141 166 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.242 166 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.242 166 G C 0.029 174.830 174.900 -0.165 0.000 0.982 166 G CA 0.009 45.078 45.100 -0.051 0.000 0.662 166 G HN 0.373 nan 8.290 nan 0.000 0.527 167 F N 2.111 121.839 119.950 -0.369 0.000 2.595 167 F HA 0.337 4.864 4.527 -0.000 0.000 0.359 167 F C -0.669 175.062 175.800 -0.116 0.000 1.147 167 F CA -1.213 56.269 58.000 -0.862 0.000 1.341 167 F CB -0.041 37.970 39.000 -1.649 0.000 1.104 167 F HN -0.050 nan 8.300 nan 0.000 0.603 168 P HA -0.046 nan 4.420 nan 0.000 0.268 168 P C -1.984 175.514 177.300 0.330 0.000 1.208 168 P CA -1.032 62.179 63.100 0.186 0.000 0.777 168 P CB 0.023 31.806 31.700 0.138 0.000 0.875 169 P HA -0.197 nan 4.420 nan 0.000 0.218 169 P C 0.633 178.038 177.300 0.175 0.000 1.146 169 P CA 1.671 64.859 63.100 0.146 0.000 0.813 169 P CB -0.129 31.595 31.700 0.040 0.000 0.778 170 D N -3.115 117.368 120.400 0.139 0.000 2.349 170 D HA -0.074 4.566 4.640 -0.000 0.000 0.214 170 D C 0.729 177.047 176.300 0.030 0.000 1.063 170 D CA -0.223 53.819 54.000 0.071 0.000 0.847 170 D CB -1.317 39.496 40.800 0.022 0.000 0.933 170 D HN 0.182 nan 8.370 nan 0.000 0.513 171 H N 2.380 121.406 119.070 -0.073 0.000 2.848 171 H HA -0.013 4.542 4.556 -0.000 0.000 0.317 171 H C 1.572 176.642 175.328 -0.430 0.000 1.046 171 H CA 0.275 56.114 56.048 -0.348 0.000 1.470 171 H CB 1.308 30.698 29.762 -0.620 0.000 1.483 171 H HN 0.125 nan 8.280 nan 0.000 0.548 172 Q N 4.720 124.259 119.800 -0.436 0.000 2.291 172 Q HA -0.134 4.206 4.340 -0.000 0.000 0.206 172 Q C 1.728 177.543 176.000 -0.308 0.000 0.976 172 Q CA 1.164 56.807 55.803 -0.266 0.000 0.875 172 Q CB -0.605 28.009 28.738 -0.206 0.000 0.927 172 Q HN 0.676 nan 8.270 nan 0.000 0.450 173 A N 1.208 123.636 122.820 -0.654 0.000 1.971 173 A HA -0.203 4.117 4.320 -0.000 0.000 0.222 173 A C 1.711 178.954 177.584 -0.569 0.000 1.182 173 A CA 1.654 53.063 52.037 -1.047 0.000 0.649 173 A CB -1.553 15.816 19.000 -2.719 0.000 0.818 173 A HN 0.657 nan 8.150 nan 0.000 0.458 174 W N -1.250 119.874 121.300 -0.293 0.000 2.825 174 W HA 0.041 4.701 4.660 -0.000 0.000 0.243 174 W C 2.150 178.657 176.519 -0.019 0.000 1.293 174 W CA 0.584 57.883 57.345 -0.076 0.000 1.403 174 W CB 0.088 29.510 29.460 -0.063 0.000 1.134 174 W HN 0.224 nan 8.180 nan 0.000 0.666 175 R N 0.099 120.690 120.500 0.151 0.000 2.334 175 R HA 0.070 4.410 4.340 -0.000 0.000 0.212 175 R C 0.342 176.678 176.300 0.061 0.000 0.897 175 R CA 0.323 56.475 56.100 0.086 0.000 1.056 175 R CB 0.160 30.484 30.300 0.040 0.000 1.046 175 R HN 0.220 nan 8.270 nan 0.000 0.513 176 E N -0.171 120.088 120.200 0.099 0.000 2.378 176 E HA 0.333 4.683 4.350 -0.000 0.000 0.265 176 E C -0.969 175.662 176.600 0.050 0.000 0.932 176 E CA -0.947 55.506 56.400 0.088 0.000 0.795 176 E CB 1.282 31.072 29.700 0.151 0.000 1.296 176 E HN -0.084 nan 8.360 nan 0.000 0.438 177 E N 1.154 121.307 120.200 -0.078 0.000 2.331 177 E HA 0.107 4.457 4.350 -0.000 0.000 0.272 177 E C -1.600 174.713 176.600 -0.479 0.000 1.036 177 E CA -1.783 54.462 56.400 -0.259 0.000 0.864 177 E CB 1.072 30.670 29.700 -0.170 0.000 1.035 177 E HN 0.398 nan 8.360 nan 0.000 0.408 178 P HA -0.005 nan 4.420 nan 0.000 0.261 178 P C 0.549 177.494 177.300 -0.592 0.000 1.268 178 P CA 0.259 62.925 63.100 -0.723 0.000 0.833 178 P CB 0.299 31.522 31.700 -0.793 0.000 1.231 179 W N 0.243 121.414 121.300 -0.214 0.000 2.402 179 W HA -0.003 4.657 4.660 -0.000 0.000 0.286 179 W C 2.058 178.692 176.519 0.191 0.000 1.221 179 W CA 0.096 57.457 57.345 0.026 0.000 1.257 179 W CB -1.099 28.336 29.460 -0.042 0.000 1.120 179 W HN -0.016 nan 8.180 nan 0.000 0.551 180 I N 0.765 121.442 120.570 0.179 0.000 2.194 180 I HA -0.345 3.825 4.170 -0.000 0.000 0.246 180 I C 2.153 178.295 176.117 0.043 0.000 1.093 180 I CA 1.739 63.087 61.300 0.079 0.000 1.355 180 I CB -0.307 37.620 38.000 -0.121 0.000 1.046 180 I HN -0.074 nan 8.210 nan 0.000 0.413 181 H N -0.623 118.499 119.070 0.086 0.000 2.556 181 H HA 0.010 4.566 4.556 -0.000 0.000 0.268 181 H C 0.570 175.764 175.328 -0.222 0.000 0.996 181 H CA 0.846 56.844 56.048 -0.082 0.000 1.157 181 H CB -0.238 29.423 29.762 -0.169 0.000 1.355 181 H HN 0.635 nan 8.280 nan 0.000 0.597 182 H N -1.772 117.451 119.070 0.254 0.000 3.650 182 H HA 0.385 4.940 4.556 -0.000 0.000 0.260 182 H C 0.681 176.151 175.328 0.237 0.000 1.194 182 H CA 0.139 56.345 56.048 0.263 0.000 1.135 182 H CB 0.626 30.605 29.762 0.362 0.000 1.612 182 H HN 0.188 nan 8.280 nan 0.000 0.703 183 A N 2.686 125.675 122.820 0.282 0.000 2.561 183 A HA 0.186 4.506 4.320 -0.000 0.000 0.251 183 A C -1.883 175.592 177.584 -0.182 0.000 1.062 183 A CA -0.728 51.284 52.037 -0.042 0.000 0.761 183 A CB -0.215 18.733 19.000 -0.087 0.000 0.986 183 A HN 0.103 nan 8.150 nan 0.000 0.510 184 P HA 0.073 nan 4.420 nan 0.000 0.271 184 P C -0.127 177.035 177.300 -0.232 0.000 1.238 184 P CA -0.256 62.723 63.100 -0.201 0.000 0.794 184 P CB 0.368 31.952 31.700 -0.193 0.000 0.959 185 Q N 0.010 119.725 119.800 -0.142 0.000 2.313 185 Q HA 0.349 4.688 4.340 -0.000 0.000 0.266 185 Q C 1.012 176.921 176.000 -0.151 0.000 0.989 185 Q CA 0.928 56.655 55.803 -0.125 0.000 0.890 185 Q CB 0.097 28.790 28.738 -0.075 0.000 1.200 185 Q HN 0.834 nan 8.270 nan 0.000 0.396 186 G N 1.823 110.532 108.800 -0.152 0.000 2.175 186 G HA2 -0.238 3.721 3.960 -0.000 0.000 0.244 186 G HA3 -0.238 3.721 3.960 -0.000 0.000 0.244 186 G C -0.164 174.611 174.900 -0.208 0.000 0.982 186 G CA -0.229 44.787 45.100 -0.140 0.000 0.641 186 G HN 0.635 nan 8.290 nan 0.000 0.527 187 C N 1.008 120.088 119.300 -0.367 0.000 2.281 187 C HA 0.902 5.362 4.460 -0.000 0.000 0.325 187 C C 0.987 175.718 174.990 -0.432 0.000 1.282 187 C CA 0.498 59.132 59.018 -0.639 0.000 1.640 187 C CB 0.200 27.028 27.740 -1.521 0.000 2.288 187 C HN 2.019 nan 8.230 nan 0.000 0.507 188 G N 0.000 108.712 108.800 -0.147 0.000 5.446 188 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 188 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 188 G CA 0.000 45.108 45.100 0.013 0.000 0.502 188 G HN 0.000 nan 8.290 nan 0.000 0.925