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 2w2f_1_C DATA FIRST_RESID 2 DATA SEQUENCE TKTFKTLDDF LGTHFIYTYD NGWEYEWYAK NDHTVDYRIH GGMVAGQWVT DATA SEQUENCE DQKADIVMLT EGIYKISWTE PTGTDVALDF MPNEKKLHGT IFFPKWVEEH DATA SEQUENCE PEITVTYQNE HIDLMEQSRE KYATYPKLVV PEFANITYMG DAGQNNEDVI DATA SEQUENCE SEAPYKEMPN DIRNGKYFDQ NYHRL 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.705 174.700 0.009 0.000 1.109 2 T CA 0.000 62.109 62.100 0.015 0.000 1.349 2 T CB 0.000 68.894 68.868 0.044 0.000 0.612 3 K N 0.864 121.248 120.400 -0.028 0.000 2.127 3 K HA 0.783 5.103 4.320 -0.000 0.000 0.240 3 K C -0.556 176.016 176.600 -0.048 0.000 1.024 3 K CA -0.698 55.531 56.287 -0.096 0.000 0.918 3 K CB 0.843 33.197 32.500 -0.244 0.000 1.108 3 K HN 0.518 nan 8.250 nan 0.000 0.485 4 T N 1.140 115.646 114.554 -0.079 0.000 2.823 4 T HA 0.431 4.781 4.350 -0.000 0.000 0.279 4 T C -1.062 173.615 174.700 -0.039 0.000 0.998 4 T CA -0.548 61.585 62.100 0.055 0.000 0.994 4 T CB 0.263 69.172 68.868 0.068 0.000 0.960 4 T HN 0.335 nan 8.240 nan 0.000 0.448 5 F N 2.393 122.436 119.950 0.155 0.000 2.404 5 F HA 0.457 4.984 4.527 -0.000 0.000 0.354 5 F C 1.420 177.340 175.800 0.201 0.000 1.122 5 F CA -0.676 57.461 58.000 0.227 0.000 1.080 5 F CB 1.382 40.600 39.000 0.363 0.000 1.131 5 F HN 0.495 nan 8.300 nan 0.000 0.471 6 K N 0.166 120.756 120.400 0.317 0.000 2.504 6 K HA 0.149 4.469 4.320 -0.000 0.000 0.203 6 K C 0.417 177.147 176.600 0.216 0.000 1.350 6 K CA 0.333 56.743 56.287 0.205 0.000 0.953 6 K CB 0.882 33.453 32.500 0.118 0.000 1.243 6 K HN 0.661 nan 8.250 nan 0.000 0.534 7 T N -1.541 113.183 114.554 0.284 0.000 2.926 7 T HA 0.282 4.632 4.350 -0.000 0.000 0.289 7 T C 0.815 175.764 174.700 0.415 0.000 1.054 7 T CA -0.855 61.402 62.100 0.263 0.000 1.015 7 T CB 1.672 70.639 68.868 0.164 0.000 1.167 7 T HN -0.080 nan 8.240 nan 0.000 0.526 8 L N 0.944 122.381 121.223 0.358 0.000 2.017 8 L HA 0.044 4.383 4.340 -0.000 0.000 0.208 8 L C 2.190 179.209 176.870 0.249 0.000 1.073 8 L CA 2.390 57.452 54.840 0.369 0.000 0.745 8 L CB -1.093 41.129 42.059 0.272 0.000 0.894 8 L HN 0.989 nan 8.230 nan 0.000 0.432 9 D N -1.077 119.426 120.400 0.171 0.000 2.182 9 D HA -0.235 4.405 4.640 -0.000 0.000 0.201 9 D C 1.662 178.016 176.300 0.091 0.000 0.986 9 D CA 1.351 55.413 54.000 0.102 0.000 0.847 9 D CB -0.032 40.810 40.800 0.069 0.000 0.942 9 D HN 0.422 nan 8.370 nan 0.000 0.467 10 D N -0.890 119.595 120.400 0.142 0.000 2.144 10 D HA -0.158 4.482 4.640 -0.000 0.000 0.199 10 D C 1.616 178.049 176.300 0.222 0.000 0.984 10 D CA 0.639 54.706 54.000 0.111 0.000 0.834 10 D CB -0.345 40.549 40.800 0.158 0.000 0.955 10 D HN 0.308 nan 8.370 nan 0.000 0.465 11 F N 1.238 121.229 119.950 0.068 0.000 2.118 11 F HA 0.103 4.630 4.527 -0.000 0.000 0.293 11 F C 0.760 176.540 175.800 -0.034 0.000 1.102 11 F CA 0.286 58.242 58.000 -0.073 0.000 1.247 11 F CB -0.286 38.155 39.000 -0.933 0.000 1.017 11 F HN -0.222 nan 8.300 nan 0.000 0.475 12 L N 0.919 122.073 121.223 -0.115 0.000 2.540 12 L HA 0.184 4.524 4.340 -0.000 0.000 0.276 12 L C 1.438 178.177 176.870 -0.219 0.000 1.212 12 L CA 0.789 55.490 54.840 -0.231 0.000 0.893 12 L CB -0.394 41.616 42.059 -0.081 0.000 1.138 12 L HN 0.613 nan 8.230 nan 0.000 0.491 13 G N 1.771 110.392 108.800 -0.298 0.000 2.175 13 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.244 13 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.244 13 G C 0.309 175.160 174.900 -0.082 0.000 0.982 13 G CA 0.061 45.068 45.100 -0.154 0.000 0.641 13 G HN 0.565 nan 8.290 nan 0.000 0.527 14 T N 1.065 115.506 114.554 -0.188 0.000 2.832 14 T HA 0.487 4.836 4.350 -0.000 0.000 0.296 14 T C -0.136 174.522 174.700 -0.070 0.000 0.968 14 T CA 0.018 61.981 62.100 -0.228 0.000 1.107 14 T CB 1.369 70.036 68.868 -0.335 0.000 0.916 14 T HN 0.406 nan 8.240 nan 0.000 0.517 15 H N 2.830 121.774 119.070 -0.210 0.000 2.504 15 H HA 0.469 5.025 4.556 -0.000 0.000 0.322 15 H C -1.371 174.012 175.328 0.092 0.000 1.055 15 H CA -0.938 55.169 56.048 0.100 0.000 1.231 15 H CB 0.426 30.212 29.762 0.041 0.000 1.417 15 H HN 0.443 nan 8.280 nan 0.000 0.472 16 F N 5.035 125.276 119.950 0.486 0.000 2.508 16 F HA 0.443 4.970 4.527 -0.000 0.000 0.325 16 F C -0.147 175.929 175.800 0.459 0.000 1.090 16 F CA -0.759 57.549 58.000 0.513 0.000 0.945 16 F CB 1.660 41.140 39.000 0.800 0.000 1.156 16 F HN 0.359 nan 8.300 nan 0.000 0.463 17 I N 3.064 123.976 120.570 0.571 0.000 2.569 17 I HA 0.524 4.693 4.170 -0.000 0.000 0.296 17 I C -1.281 175.073 176.117 0.395 0.000 1.028 17 I CA -1.069 60.431 61.300 0.333 0.000 1.082 17 I CB 2.028 40.103 38.000 0.126 0.000 1.264 17 I HN 0.601 nan 8.210 nan 0.000 0.429 18 Y N 1.218 121.641 120.300 0.205 0.000 2.624 18 Y HA 0.676 5.226 4.550 -0.000 0.000 0.334 18 Y C -1.168 174.745 175.900 0.020 0.000 1.155 18 Y CA -1.109 57.031 58.100 0.068 0.000 1.046 18 Y CB 1.277 39.702 38.460 -0.060 0.000 1.316 18 Y HN 0.307 nan 8.280 nan 0.000 0.457 19 T N 2.346 116.987 114.554 0.145 0.000 2.815 19 T HA 0.379 4.729 4.350 -0.000 0.000 0.289 19 T C -1.012 173.743 174.700 0.092 0.000 1.000 19 T CA -0.578 61.594 62.100 0.119 0.000 0.958 19 T CB 0.022 68.962 68.868 0.121 0.000 0.944 19 T HN 0.487 nan 8.240 nan 0.000 0.442 20 Y N 1.637 122.053 120.300 0.194 0.000 2.511 20 Y HA 0.031 4.581 4.550 -0.000 0.000 0.347 20 Y C 1.770 177.667 175.900 -0.005 0.000 1.257 20 Y CA -0.233 57.889 58.100 0.038 0.000 1.469 20 Y CB 0.359 38.771 38.460 -0.080 0.000 1.353 20 Y HN 0.597 nan 8.280 nan 0.000 0.617 21 D N 0.495 120.980 120.400 0.142 0.000 2.311 21 D HA -0.168 4.472 4.640 -0.000 0.000 0.212 21 D C 1.202 177.495 176.300 -0.012 0.000 0.972 21 D CA 1.204 55.235 54.000 0.052 0.000 0.887 21 D CB -0.308 40.517 40.800 0.042 0.000 0.915 21 D HN 0.567 nan 8.370 nan 0.000 0.497 22 N N -0.480 118.162 118.700 -0.096 0.000 2.383 22 N HA 0.056 4.796 4.740 -0.000 0.000 0.192 22 N C 1.349 176.845 175.510 -0.024 0.000 1.141 22 N CA 0.793 53.728 53.050 -0.192 0.000 0.851 22 N CB 0.144 38.292 38.487 -0.565 0.000 0.976 22 N HN 0.113 nan 8.380 nan 0.000 0.465 23 G N -1.330 107.537 108.800 0.113 0.000 2.179 23 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.260 23 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.260 23 G C -0.641 174.503 174.900 0.406 0.000 0.977 23 G CA 0.055 45.289 45.100 0.225 0.000 0.641 23 G HN 0.282 nan 8.290 nan 0.000 0.533 24 W N 1.847 123.286 121.300 0.232 0.000 2.356 24 W HA 0.605 5.265 4.660 -0.000 0.000 0.311 24 W C 0.630 177.370 176.519 0.367 0.000 1.328 24 W CA -1.289 56.246 57.345 0.316 0.000 1.251 24 W CB 0.269 30.005 29.460 0.461 0.000 1.280 24 W HN 0.328 nan 8.180 nan 0.000 0.524 25 E N 2.622 123.084 120.200 0.438 0.000 2.197 25 E HA 0.319 4.668 4.350 -0.000 0.000 0.281 25 E C -1.482 175.278 176.600 0.267 0.000 0.995 25 E CA -0.415 56.146 56.400 0.268 0.000 0.808 25 E CB 0.714 30.493 29.700 0.131 0.000 1.093 25 E HN 0.331 nan 8.360 nan 0.000 0.394 26 Y N 1.637 121.850 120.300 -0.144 0.000 2.576 26 Y HA 0.346 4.896 4.550 -0.000 0.000 0.346 26 Y C -0.403 175.340 175.900 -0.263 0.000 1.018 26 Y CA -0.887 57.110 58.100 -0.172 0.000 1.050 26 Y CB 2.176 40.489 38.460 -0.245 0.000 1.280 26 Y HN 0.525 nan 8.280 nan 0.000 0.474 27 E N 1.594 121.944 120.200 0.250 0.000 2.272 27 E HA 0.395 4.745 4.350 -0.000 0.000 0.269 27 E C -2.148 174.882 176.600 0.715 0.000 0.877 27 E CA -0.679 55.971 56.400 0.417 0.000 0.755 27 E CB 1.894 31.854 29.700 0.434 0.000 1.192 27 E HN 0.653 nan 8.360 nan 0.000 0.422 28 W N 5.061 126.755 121.300 0.657 0.000 3.256 28 W HA 0.439 5.099 4.660 0.000 0.000 0.324 28 W C -2.283 174.681 176.519 0.743 0.000 1.196 28 W CA -0.624 57.157 57.345 0.725 0.000 1.206 28 W CB 1.424 31.412 29.460 0.879 0.000 1.385 28 W HN 0.493 nan 8.180 nan 0.000 0.522 29 Y N 4.858 124.932 120.300 -0.376 0.000 2.331 29 Y HA 0.664 5.214 4.550 -0.000 0.000 0.326 29 Y C -0.591 174.694 175.900 -1.024 0.000 1.020 29 Y CA -1.442 56.403 58.100 -0.425 0.000 1.136 29 Y CB 1.428 39.768 38.460 -0.199 0.000 1.157 29 Y HN 0.616 nan 8.280 nan 0.000 0.444 30 A N 6.852 128.925 122.820 -1.246 0.000 2.906 30 A HA 0.209 4.529 4.320 -0.000 0.000 0.289 30 A C 1.340 178.209 177.584 -1.191 0.000 1.675 30 A CA -0.045 51.310 52.037 -1.137 0.000 1.372 30 A CB -0.396 18.130 19.000 -0.791 0.000 1.091 30 A HN 0.978 nan 8.150 nan 0.000 0.579 31 K N 1.663 121.285 120.400 -1.296 0.000 2.026 31 K HA -0.148 4.172 4.320 -0.000 0.000 0.208 31 K C 0.741 177.011 176.600 -0.550 0.000 1.048 31 K CA 1.959 57.593 56.287 -1.088 0.000 0.929 31 K CB -0.037 32.047 32.500 -0.694 0.000 0.713 31 K HN 0.932 nan 8.250 nan 0.000 0.439 32 N N -1.765 116.667 118.700 -0.448 0.000 3.364 32 N HA 0.003 4.743 4.740 -0.000 0.000 0.294 32 N C -0.669 174.717 175.510 -0.206 0.000 1.562 32 N CA -0.196 52.680 53.050 -0.289 0.000 0.862 32 N CB 0.172 38.499 38.487 -0.268 0.000 1.691 32 N HN -0.060 nan 8.380 nan 0.000 0.572 33 D N -2.036 118.332 120.400 -0.052 0.000 2.392 33 D HA -0.128 4.512 4.640 -0.000 0.000 0.228 33 D C 0.425 176.825 176.300 0.167 0.000 1.003 33 D CA 1.225 55.281 54.000 0.092 0.000 0.917 33 D CB -0.506 40.386 40.800 0.154 0.000 0.890 33 D HN 0.736 nan 8.370 nan 0.000 0.532 34 H N -2.986 116.089 119.070 0.009 0.000 3.233 34 H HA 0.312 4.867 4.556 -0.000 0.000 0.252 34 H C -0.940 174.385 175.328 -0.005 0.000 1.175 34 H CA -0.483 55.584 56.048 0.031 0.000 1.018 34 H CB -0.363 29.420 29.762 0.034 0.000 2.006 34 H HN -0.101 nan 8.280 nan 0.000 0.714 35 T N 1.969 116.339 114.554 -0.306 0.000 2.993 35 T HA 0.479 4.829 4.350 -0.000 0.000 0.312 35 T C -0.273 174.204 174.700 -0.371 0.000 1.115 35 T CA -0.493 61.417 62.100 -0.317 0.000 1.027 35 T CB 2.613 71.239 68.868 -0.403 0.000 1.116 35 T HN 0.327 nan 8.240 nan 0.000 0.464 36 V N -0.634 119.055 119.914 -0.376 0.000 2.960 36 V HA 0.914 5.034 4.120 -0.000 0.000 0.315 36 V C -1.438 174.404 176.094 -0.420 0.000 1.087 36 V CA -0.925 61.041 62.300 -0.557 0.000 0.982 36 V CB 2.325 33.795 31.823 -0.588 0.000 1.039 36 V HN 0.734 nan 8.190 nan 0.000 0.437 37 D N 1.928 122.093 120.400 -0.391 0.000 2.481 37 D HA 0.670 5.310 4.640 -0.000 0.000 0.244 37 D C -1.051 175.259 176.300 0.017 0.000 1.057 37 D CA 0.195 54.120 54.000 -0.124 0.000 0.848 37 D CB 2.035 42.884 40.800 0.082 0.000 1.388 37 D HN 0.881 nan 8.370 nan 0.000 0.475 38 Y N -1.156 119.210 120.300 0.110 0.000 2.638 38 Y HA 0.764 5.314 4.550 -0.000 0.000 0.339 38 Y C -0.982 175.103 175.900 0.307 0.000 1.084 38 Y CA -1.354 56.917 58.100 0.285 0.000 1.068 38 Y CB 1.960 40.701 38.460 0.468 0.000 1.294 38 Y HN 0.274 nan 8.280 nan 0.000 0.480 39 R N 2.425 123.230 120.500 0.509 0.000 2.523 39 R HA 0.568 4.908 4.340 -0.000 0.000 0.278 39 R C -2.402 173.854 176.300 -0.072 0.000 1.150 39 R CA -0.484 55.737 56.100 0.202 0.000 0.987 39 R CB 1.366 31.690 30.300 0.041 0.000 1.232 39 R HN 0.905 nan 8.270 nan 0.000 0.424 40 I N 4.836 125.296 120.570 -0.185 0.000 2.321 40 I HA 0.261 4.431 4.170 -0.000 0.000 0.291 40 I C 0.681 176.508 176.117 -0.482 0.000 0.998 40 I CA -0.768 60.261 61.300 -0.453 0.000 1.227 40 I CB 1.550 39.279 38.000 -0.452 0.000 1.368 40 I HN 0.692 nan 8.210 nan 0.000 0.466 41 H N 4.363 123.296 119.070 -0.227 0.000 2.639 41 H HA 0.323 4.879 4.556 -0.000 0.000 0.267 41 H C 0.810 176.056 175.328 -0.136 0.000 0.958 41 H CA 0.178 56.134 56.048 -0.153 0.000 1.221 41 H CB 1.380 31.065 29.762 -0.128 0.000 1.446 41 H HN 0.717 nan 8.280 nan 0.000 0.512 42 G N -1.091 107.668 108.800 -0.069 0.000 2.690 42 G HA2 0.489 4.449 3.960 -0.000 0.000 0.291 42 G HA3 0.489 4.449 3.960 -0.000 0.000 0.291 42 G C -0.221 174.476 174.900 -0.339 0.000 1.403 42 G CA -0.108 44.941 45.100 -0.086 0.000 0.864 42 G HN 0.452 nan 8.290 nan 0.000 0.480 43 G N -0.403 108.060 108.800 -0.562 0.000 2.660 43 G HA2 -0.098 3.862 3.960 -0.000 0.000 0.215 43 G HA3 -0.098 3.862 3.960 -0.000 0.000 0.215 43 G C 1.149 175.444 174.900 -1.009 0.000 1.345 43 G CA 0.526 44.766 45.100 -1.434 0.000 0.877 43 G HN 1.175 nan 8.290 nan 0.000 0.549 44 M N -0.487 118.327 119.600 -1.310 0.000 2.089 44 M HA -0.153 4.327 4.480 -0.000 0.000 0.257 44 M C 2.190 178.188 176.300 -0.503 0.000 1.071 44 M CA 3.130 57.986 55.300 -0.740 0.000 1.096 44 M CB -0.323 31.791 32.600 -0.809 0.000 1.330 44 M HN 1.211 nan 8.290 nan 0.000 0.403 45 V N -2.192 117.448 119.914 -0.457 0.000 2.982 45 V HA 0.525 4.645 4.120 -0.000 0.000 0.368 45 V C 0.392 176.374 176.094 -0.188 0.000 1.350 45 V CA -0.505 61.660 62.300 -0.225 0.000 1.251 45 V CB -1.478 30.306 31.823 -0.063 0.000 1.284 45 V HN 0.299 nan 8.190 nan 0.000 0.533 46 A N 0.858 123.519 122.820 -0.266 0.000 2.546 46 A HA 0.501 4.821 4.320 -0.000 0.000 0.243 46 A C 1.652 179.169 177.584 -0.111 0.000 1.063 46 A CA 1.075 52.983 52.037 -0.214 0.000 0.757 46 A CB -0.535 18.342 19.000 -0.205 0.000 0.991 46 A HN 2.045 nan 8.150 nan 0.000 0.503 47 G N 0.748 109.497 108.800 -0.086 0.000 2.238 47 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.217 47 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.217 47 G C 0.452 175.426 174.900 0.124 0.000 0.996 47 G CA 0.336 45.437 45.100 0.000 0.000 0.632 47 G HN 1.114 nan 8.290 nan 0.000 0.503 48 Q N 0.636 120.502 119.800 0.111 0.000 2.352 48 Q HA 0.471 4.811 4.340 -0.000 0.000 0.260 48 Q C 0.078 176.278 176.000 0.334 0.000 0.976 48 Q CA -0.314 55.618 55.803 0.216 0.000 0.881 48 Q CB 0.373 29.230 28.738 0.198 0.000 1.235 48 Q HN 0.688 nan 8.270 nan 0.000 0.419 49 W N 1.849 123.176 121.300 0.045 0.000 3.118 49 W HA 0.665 5.325 4.660 -0.000 0.000 0.328 49 W C -2.422 174.063 176.519 -0.056 0.000 1.239 49 W CA -0.924 56.404 57.345 -0.028 0.000 1.176 49 W CB 0.356 29.808 29.460 -0.014 0.000 1.433 49 W HN 0.358 nan 8.180 nan 0.000 0.562 50 V N 1.984 121.748 119.914 -0.250 0.000 2.851 50 V HA 0.556 4.676 4.120 -0.000 0.000 0.307 50 V C -0.199 175.772 176.094 -0.205 0.000 1.129 50 V CA -0.579 61.459 62.300 -0.436 0.000 0.932 50 V CB 2.062 33.370 31.823 -0.858 0.000 1.024 50 V HN 0.717 nan 8.190 nan 0.000 0.426 51 T N -0.820 113.675 114.554 -0.099 0.000 2.885 51 T HA 0.654 5.004 4.350 -0.000 0.000 0.285 51 T C -0.328 174.313 174.700 -0.097 0.000 1.019 51 T CA -0.395 61.693 62.100 -0.020 0.000 1.010 51 T CB 1.692 70.638 68.868 0.131 0.000 1.022 51 T HN 0.696 nan 8.240 nan 0.000 0.466 52 D N -0.128 120.211 120.400 -0.101 0.000 2.907 52 D HA -0.139 4.501 4.640 -0.000 0.000 0.226 52 D C 0.034 176.265 176.300 -0.116 0.000 1.141 52 D CA 0.984 54.920 54.000 -0.107 0.000 0.779 52 D CB -0.918 39.843 40.800 -0.065 0.000 1.095 52 D HN 0.849 nan 8.370 nan 0.000 0.430 53 Q N 1.121 120.824 119.800 -0.163 0.000 2.262 53 Q HA 0.105 4.445 4.340 -0.000 0.000 0.272 53 Q C -0.211 175.716 176.000 -0.123 0.000 1.076 53 Q CA 0.081 55.793 55.803 -0.152 0.000 0.905 53 Q CB 0.601 29.177 28.738 -0.270 0.000 1.182 53 Q HN -0.133 nan 8.270 nan 0.000 0.390 54 K N 2.643 123.037 120.400 -0.010 0.000 2.350 54 K HA 0.596 4.915 4.320 -0.000 0.000 0.279 54 K C -0.816 175.864 176.600 0.134 0.000 1.027 54 K CA 0.064 56.390 56.287 0.065 0.000 0.969 54 K CB 1.069 33.639 32.500 0.117 0.000 0.954 54 K HN 0.705 nan 8.250 nan 0.000 0.474 55 A N 1.906 124.828 122.820 0.171 0.000 2.572 55 A HA 0.321 4.641 4.320 -0.000 0.000 0.295 55 A C -1.361 176.383 177.584 0.267 0.000 1.072 55 A CA -0.850 51.356 52.037 0.282 0.000 0.691 55 A CB 1.300 20.491 19.000 0.319 0.000 1.291 55 A HN 0.641 nan 8.150 nan 0.000 0.404 56 D N 0.853 121.421 120.400 0.281 0.000 2.295 56 D HA 0.536 5.176 4.640 -0.000 0.000 0.248 56 D C -0.631 175.829 176.300 0.266 0.000 1.154 56 D CA 0.206 54.344 54.000 0.230 0.000 0.857 56 D CB 0.296 41.203 40.800 0.178 0.000 1.117 56 D HN 0.376 nan 8.370 nan 0.000 0.468 57 I N 4.868 125.586 120.570 0.247 0.000 2.418 57 I HA 0.352 4.521 4.170 -0.000 0.000 0.287 57 I C -0.532 175.720 176.117 0.225 0.000 1.008 57 I CA -1.182 60.286 61.300 0.279 0.000 1.104 57 I CB 1.595 39.784 38.000 0.315 0.000 1.264 57 I HN 0.240 nan 8.210 nan 0.000 0.438 58 V N 3.305 123.340 119.914 0.202 0.000 2.876 58 V HA 0.588 4.708 4.120 -0.000 0.000 0.312 58 V C -0.524 175.655 176.094 0.141 0.000 1.085 58 V CA -0.928 61.462 62.300 0.151 0.000 0.945 58 V CB 2.141 34.021 31.823 0.095 0.000 1.017 58 V HN 0.838 nan 8.190 nan 0.000 0.428 59 M N 3.893 123.564 119.600 0.119 0.000 2.077 59 M HA 0.428 4.908 4.480 -0.000 0.000 0.348 59 M C 0.297 176.538 176.300 -0.098 0.000 1.252 59 M CA -0.420 54.864 55.300 -0.028 0.000 1.096 59 M CB 0.990 33.594 32.600 0.006 0.000 1.568 59 M HN 0.871 nan 8.290 nan 0.000 0.456 60 L N 2.561 123.684 121.223 -0.167 0.000 2.017 60 L HA -0.032 4.308 4.340 -0.000 0.000 0.208 60 L C 1.235 178.031 176.870 -0.123 0.000 1.073 60 L CA 1.120 55.886 54.840 -0.124 0.000 0.745 60 L CB -0.447 41.529 42.059 -0.137 0.000 0.894 60 L HN 0.756 nan 8.230 nan 0.000 0.432 61 T N -2.265 112.179 114.554 -0.183 0.000 2.749 61 T HA 0.058 4.408 4.350 -0.000 0.000 0.310 61 T C -1.312 173.270 174.700 -0.195 0.000 1.496 61 T CA -0.735 61.281 62.100 -0.140 0.000 1.006 61 T CB 1.423 70.229 68.868 -0.103 0.000 1.457 61 T HN 0.143 nan 8.240 nan 0.000 0.497 62 E N 0.588 120.717 120.200 -0.118 0.000 3.072 62 E HA 0.153 4.503 4.350 -0.000 0.000 0.241 62 E C 1.129 177.643 176.600 -0.144 0.000 0.962 62 E CA 1.574 57.918 56.400 -0.093 0.000 0.955 62 E CB -0.626 29.058 29.700 -0.027 0.000 0.899 62 E HN 1.083 nan 8.360 nan 0.000 0.547 63 G N 4.407 113.076 108.800 -0.219 0.000 2.155 63 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.257 63 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.257 63 G C 0.101 174.679 174.900 -0.537 0.000 0.983 63 G CA 0.244 45.229 45.100 -0.191 0.000 0.676 63 G HN 0.498 nan 8.290 nan 0.000 0.528 64 I N 0.227 120.282 120.570 -0.857 0.000 2.447 64 I HA 0.487 4.657 4.170 -0.000 0.000 0.287 64 I C -0.632 174.977 176.117 -0.846 0.000 1.023 64 I CA -1.365 59.546 61.300 -0.647 0.000 1.083 64 I CB 1.199 39.015 38.000 -0.307 0.000 1.245 64 I HN 0.056 nan 8.210 nan 0.000 0.434 65 Y N 4.326 124.436 120.300 -0.316 0.000 2.376 65 Y HA 0.492 5.042 4.550 -0.000 0.000 0.340 65 Y C 0.228 176.010 175.900 -0.197 0.000 0.965 65 Y CA -0.810 57.051 58.100 -0.399 0.000 1.078 65 Y CB 2.177 39.971 38.460 -1.110 0.000 1.193 65 Y HN 0.404 nan 8.280 nan 0.000 0.452 66 K N 3.756 124.182 120.400 0.043 0.000 2.274 66 K HA 0.683 5.003 4.320 -0.000 0.000 0.262 66 K C -1.770 174.936 176.600 0.177 0.000 0.961 66 K CA -0.621 55.712 56.287 0.076 0.000 0.833 66 K CB 0.870 33.383 32.500 0.022 0.000 1.102 66 K HN 0.688 nan 8.250 nan 0.000 0.436 67 I N 2.153 122.864 120.570 0.235 0.000 2.433 67 I HA 0.257 4.427 4.170 -0.000 0.000 0.292 67 I C -0.642 175.675 176.117 0.333 0.000 1.001 67 I CA -0.278 61.256 61.300 0.390 0.000 1.119 67 I CB 2.180 40.560 38.000 0.634 0.000 1.289 67 I HN 0.414 nan 8.210 nan 0.000 0.438 68 S N 5.133 121.052 115.700 0.365 0.000 2.561 68 S HA 0.752 5.222 4.470 -0.000 0.000 0.303 68 S C -1.438 173.419 174.600 0.428 0.000 1.110 68 S CA -0.680 57.667 58.200 0.245 0.000 1.034 68 S CB 1.116 64.405 63.200 0.149 0.000 1.010 68 S HN 0.652 nan 8.310 nan 0.000 0.482 69 W N 0.792 122.179 121.300 0.144 0.000 3.074 69 W HA 0.770 5.430 4.660 0.000 0.000 0.332 69 W C -1.381 175.210 176.519 0.120 0.000 1.253 69 W CA -0.714 56.719 57.345 0.148 0.000 1.180 69 W CB 0.846 30.428 29.460 0.204 0.000 1.445 69 W HN 0.481 nan 8.180 nan 0.000 0.573 70 T N 1.474 116.253 114.554 0.375 0.000 2.861 70 T HA 0.459 4.809 4.350 -0.000 0.000 0.287 70 T C -1.026 173.901 174.700 0.378 0.000 1.003 70 T CA -0.396 61.850 62.100 0.243 0.000 0.977 70 T CB 1.200 70.146 68.868 0.131 0.000 0.996 70 T HN 0.576 nan 8.240 nan 0.000 0.448 71 E N 3.774 124.174 120.200 0.333 0.000 2.227 71 E HA 0.303 4.653 4.350 -0.000 0.000 0.268 71 E C -1.704 175.053 176.600 0.261 0.000 0.990 71 E CA -2.275 54.348 56.400 0.371 0.000 0.856 71 E CB 1.338 31.298 29.700 0.434 0.000 1.159 71 E HN 0.326 nan 8.360 nan 0.000 0.401 72 P HA -0.198 nan 4.420 nan 0.000 0.218 72 P C 1.188 178.641 177.300 0.256 0.000 1.146 72 P CA 1.531 64.748 63.100 0.194 0.000 0.813 72 P CB -0.013 31.776 31.700 0.148 0.000 0.778 73 T N -5.737 109.002 114.554 0.307 0.000 3.085 73 T HA 0.212 4.562 4.350 -0.000 0.000 0.263 73 T C 1.643 176.593 174.700 0.416 0.000 1.127 73 T CA 0.899 63.260 62.100 0.434 0.000 1.103 73 T CB -0.660 68.364 68.868 0.261 0.000 0.921 73 T HN 0.252 nan 8.240 nan 0.000 0.510 74 G N 0.542 109.508 108.800 0.276 0.000 2.238 74 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.217 74 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.217 74 G C 0.263 175.240 174.900 0.129 0.000 0.996 74 G CA -0.089 45.136 45.100 0.209 0.000 0.632 74 G HN 0.671 nan 8.290 nan 0.000 0.503 75 T N 2.754 117.382 114.554 0.122 0.000 2.867 75 T HA 0.417 4.767 4.350 -0.000 0.000 0.297 75 T C -0.231 174.460 174.700 -0.016 0.000 0.989 75 T CA 0.542 62.661 62.100 0.031 0.000 1.159 75 T CB 0.946 69.832 68.868 0.030 0.000 0.928 75 T HN 0.268 nan 8.240 nan 0.000 0.538 76 D N 2.258 122.624 120.400 -0.057 0.000 2.175 76 D HA 0.539 5.179 4.640 -0.000 0.000 0.248 76 D C -0.421 175.771 176.300 -0.181 0.000 1.047 76 D CA -0.299 53.645 54.000 -0.092 0.000 0.883 76 D CB 1.697 42.432 40.800 -0.109 0.000 1.180 76 D HN 0.184 nan 8.370 nan 0.000 0.438 77 V N 0.509 120.162 119.914 -0.436 0.000 2.709 77 V HA 0.745 4.865 4.120 -0.000 0.000 0.308 77 V C -0.572 175.219 176.094 -0.504 0.000 1.062 77 V CA -0.928 60.952 62.300 -0.701 0.000 0.901 77 V CB 1.918 32.795 31.823 -1.576 0.000 1.003 77 V HN 0.696 nan 8.190 nan 0.000 0.425 78 A N 5.740 128.355 122.820 -0.341 0.000 2.466 78 A HA 0.808 5.127 4.320 -0.000 0.000 0.291 78 A C -1.086 176.371 177.584 -0.211 0.000 1.234 78 A CA -0.340 51.589 52.037 -0.180 0.000 0.752 78 A CB 0.599 19.578 19.000 -0.035 0.000 1.153 78 A HN 0.746 nan 8.150 nan 0.000 0.458 79 L N 1.920 123.045 121.223 -0.163 0.000 2.307 79 L HA 0.480 4.820 4.340 -0.000 0.000 0.284 79 L C -1.071 175.716 176.870 -0.138 0.000 1.023 79 L CA -0.667 54.052 54.840 -0.202 0.000 0.810 79 L CB 1.943 43.899 42.059 -0.172 0.000 1.231 79 L HN 0.646 nan 8.230 nan 0.000 0.423 80 D N 2.925 123.172 120.400 -0.256 0.000 2.425 80 D HA 0.434 5.074 4.640 -0.000 0.000 0.240 80 D C -0.954 175.152 176.300 -0.323 0.000 1.080 80 D CA -0.117 53.772 54.000 -0.186 0.000 0.836 80 D CB 1.341 42.042 40.800 -0.165 0.000 1.125 80 D HN 0.076 nan 8.370 nan 0.000 0.525 81 F N 1.823 121.592 119.950 -0.302 0.000 2.408 81 F HA 0.426 4.953 4.527 -0.000 0.000 0.344 81 F C 0.360 176.029 175.800 -0.218 0.000 1.112 81 F CA -0.728 57.070 58.000 -0.336 0.000 1.096 81 F CB 1.231 39.982 39.000 -0.415 0.000 1.129 81 F HN 0.165 nan 8.300 nan 0.000 0.486 82 M N 6.080 125.651 119.600 -0.047 0.000 2.854 82 M HA 0.244 4.724 4.480 -0.000 0.000 0.203 82 M C -1.866 174.434 176.300 0.000 0.000 1.069 82 M CA -1.643 53.642 55.300 -0.025 0.000 0.803 82 M CB 0.725 33.309 32.600 -0.027 0.000 1.380 82 M HN 0.143 nan 8.290 nan 0.000 0.494 83 P HA -0.079 nan 4.420 nan 0.000 0.221 83 P C 0.597 177.924 177.300 0.045 0.000 1.150 83 P CA 1.264 64.326 63.100 -0.064 0.000 0.800 83 P CB 0.199 31.558 31.700 -0.569 0.000 0.787 84 N N 0.455 119.223 118.700 0.114 0.000 2.364 84 N HA -0.120 4.619 4.740 -0.000 0.000 0.183 84 N C 1.225 176.807 175.510 0.120 0.000 1.022 84 N CA 1.008 54.176 53.050 0.197 0.000 0.883 84 N CB -0.220 38.381 38.487 0.190 0.000 0.965 84 N HN 0.453 nan 8.380 nan 0.000 0.438 85 E N 0.114 120.359 120.200 0.074 0.000 2.526 85 E HA 0.149 4.499 4.350 -0.000 0.000 0.208 85 E C -0.341 176.287 176.600 0.047 0.000 0.997 85 E CA -0.172 56.256 56.400 0.046 0.000 0.961 85 E CB 0.413 30.120 29.700 0.013 0.000 1.030 85 E HN 0.104 nan 8.360 nan 0.000 0.483 86 K N 1.329 121.773 120.400 0.075 0.000 3.071 86 K HA -0.172 4.148 4.320 -0.000 0.000 0.265 86 K C -0.463 176.164 176.600 0.046 0.000 1.060 86 K CA 0.753 57.096 56.287 0.093 0.000 0.767 86 K CB -0.777 31.784 32.500 0.102 0.000 1.241 86 K HN -0.010 nan 8.250 nan 0.000 0.486 87 K N 0.242 120.642 120.400 0.000 0.000 2.443 87 K HA 0.637 4.957 4.320 -0.000 0.000 0.251 87 K C -0.600 175.912 176.600 -0.146 0.000 0.972 87 K CA -0.819 55.444 56.287 -0.041 0.000 0.833 87 K CB 2.300 34.791 32.500 -0.015 0.000 1.317 87 K HN 0.155 nan 8.250 nan 0.000 0.441 88 L N 0.089 121.191 121.223 -0.201 0.000 2.469 88 L HA 0.475 4.814 4.340 -0.000 0.000 0.256 88 L C -1.506 175.215 176.870 -0.248 0.000 1.006 88 L CA -0.632 53.921 54.840 -0.479 0.000 0.832 88 L CB 2.324 43.766 42.059 -1.029 0.000 1.421 88 L HN 0.646 nan 8.230 nan 0.000 0.410 89 H N 1.735 120.524 119.070 -0.469 0.000 2.744 89 H HA 0.597 5.153 4.556 -0.000 0.000 0.339 89 H C -1.234 173.829 175.328 -0.441 0.000 1.004 89 H CA -0.165 55.583 56.048 -0.499 0.000 1.257 89 H CB 1.994 31.313 29.762 -0.739 0.000 1.552 89 H HN 0.817 nan 8.280 nan 0.000 0.522 90 G N 2.636 111.146 108.800 -0.485 0.000 2.461 90 G HA2 0.425 4.385 3.960 -0.000 0.000 0.323 90 G HA3 0.425 4.385 3.960 -0.000 0.000 0.323 90 G C -0.939 173.625 174.900 -0.560 0.000 1.229 90 G CA -0.515 44.362 45.100 -0.372 0.000 0.941 90 G HN 0.515 nan 8.290 nan 0.000 0.477 91 T N 2.527 116.812 114.554 -0.448 0.000 2.791 91 T HA 0.461 4.811 4.350 -0.000 0.000 0.288 91 T C -0.045 174.237 174.700 -0.697 0.000 0.999 91 T CA -0.080 61.664 62.100 -0.594 0.000 0.952 91 T CB 0.797 69.350 68.868 -0.525 0.000 0.938 91 T HN 0.361 nan 8.240 nan 0.000 0.444 92 I N 3.449 123.542 120.570 -0.794 0.000 2.355 92 I HA 0.403 4.573 4.170 -0.000 0.000 0.288 92 I C -0.827 174.782 176.117 -0.847 0.000 0.999 92 I CA -0.856 59.957 61.300 -0.811 0.000 1.163 92 I CB 1.073 38.521 38.000 -0.921 0.000 1.316 92 I HN 0.539 nan 8.210 nan 0.000 0.454 93 F N 6.302 125.951 119.950 -0.500 0.000 2.351 93 F HA 0.399 4.926 4.527 -0.000 0.000 0.362 93 F C -0.137 175.488 175.800 -0.292 0.000 1.131 93 F CA -0.498 57.321 58.000 -0.301 0.000 1.187 93 F CB -0.028 38.861 39.000 -0.185 0.000 1.434 93 F HN 0.217 nan 8.300 nan 0.000 0.553 94 F N 3.888 123.857 119.950 0.032 0.000 2.410 94 F HA 0.397 4.924 4.527 -0.000 0.000 0.348 94 F C -1.914 173.846 175.800 -0.067 0.000 1.106 94 F CA -2.858 55.120 58.000 -0.037 0.000 1.163 94 F CB 0.259 39.219 39.000 -0.066 0.000 1.129 94 F HN 0.239 nan 8.300 nan 0.000 0.516 95 P HA -0.016 nan 4.420 nan 0.000 0.268 95 P C 0.547 177.809 177.300 -0.063 0.000 1.208 95 P CA -0.193 62.886 63.100 -0.034 0.000 0.777 95 P CB 0.779 32.467 31.700 -0.022 0.000 0.875 96 K N 3.703 124.110 120.400 0.011 0.000 2.044 96 K HA -0.175 4.145 4.320 -0.000 0.000 0.210 96 K C 1.723 178.355 176.600 0.053 0.000 1.049 96 K CA 2.081 58.400 56.287 0.053 0.000 0.927 96 K CB -0.995 31.572 32.500 0.111 0.000 0.713 96 K HN 0.655 nan 8.250 nan 0.000 0.443 97 W N 0.276 121.613 121.300 0.062 0.000 2.374 97 W HA -0.119 4.541 4.660 -0.000 0.000 0.288 97 W C 1.380 177.920 176.519 0.035 0.000 1.218 97 W CA 0.912 58.297 57.345 0.066 0.000 1.245 97 W CB -1.052 28.495 29.460 0.145 0.000 1.126 97 W HN -0.075 nan 8.180 nan 0.000 0.545 98 V N 1.846 121.224 119.914 -0.894 0.000 2.295 98 V HA -0.336 3.784 4.120 -0.000 0.000 0.246 98 V C 2.705 178.551 176.094 -0.413 0.000 1.049 98 V CA 2.633 64.462 62.300 -0.785 0.000 1.024 98 V CB -1.195 30.224 31.823 -0.672 0.000 0.648 98 V HN 0.233 nan 8.190 nan 0.000 0.447 99 E N 0.130 120.135 120.200 -0.325 0.000 2.077 99 E HA -0.298 4.052 4.350 -0.000 0.000 0.193 99 E C 2.190 178.662 176.600 -0.213 0.000 0.989 99 E CA 1.673 57.912 56.400 -0.269 0.000 0.800 99 E CB -0.020 29.580 29.700 -0.168 0.000 0.746 99 E HN 0.688 nan 8.360 nan 0.000 0.452 100 E N -0.450 119.652 120.200 -0.164 0.000 2.038 100 E HA -0.151 4.199 4.350 -0.000 0.000 0.195 100 E C 0.119 176.428 176.600 -0.485 0.000 1.000 100 E CA 1.410 57.665 56.400 -0.241 0.000 0.803 100 E CB 0.087 29.761 29.700 -0.044 0.000 0.750 100 E HN 0.314 nan 8.360 nan 0.000 0.448 101 H N -1.677 117.351 119.070 -0.071 0.000 2.429 101 H HA 0.151 4.707 4.556 -0.000 0.000 0.231 101 H C -2.032 173.246 175.328 -0.083 0.000 1.416 101 H CA -1.310 54.703 56.048 -0.059 0.000 1.443 101 H CB 1.339 31.077 29.762 -0.041 0.000 1.591 101 H HN 0.140 nan 8.280 nan 0.000 0.507 102 P HA -0.201 nan 4.420 nan 0.000 0.220 102 P C 1.458 178.728 177.300 -0.049 0.000 1.148 102 P CA 1.041 64.058 63.100 -0.139 0.000 0.803 102 P CB 0.602 32.174 31.700 -0.214 0.000 0.782 103 E N 1.096 121.297 120.200 0.001 0.000 2.204 103 E HA -0.163 4.187 4.350 -0.000 0.000 0.195 103 E C 1.976 178.599 176.600 0.038 0.000 0.990 103 E CA 0.979 57.388 56.400 0.016 0.000 0.821 103 E CB -1.265 28.451 29.700 0.026 0.000 0.750 103 E HN 0.298 nan 8.360 nan 0.000 0.477 104 I N 2.195 122.818 120.570 0.090 0.000 2.286 104 I HA -0.215 3.955 4.170 -0.000 0.000 0.248 104 I C 2.718 178.903 176.117 0.114 0.000 1.115 104 I CA 1.880 63.253 61.300 0.122 0.000 1.392 104 I CB -0.446 37.722 38.000 0.280 0.000 1.065 104 I HN 0.268 nan 8.210 nan 0.000 0.418 105 T N -1.966 112.658 114.554 0.116 0.000 3.067 105 T HA 0.105 4.455 4.350 -0.000 0.000 0.257 105 T C 0.840 175.576 174.700 0.061 0.000 1.105 105 T CA -0.001 62.162 62.100 0.105 0.000 1.104 105 T CB -0.447 68.457 68.868 0.060 0.000 0.925 105 T HN 0.006 nan 8.240 nan 0.000 0.498 106 V N 2.504 122.438 119.914 0.034 0.000 2.341 106 V HA 0.502 4.622 4.120 -0.000 0.000 0.248 106 V C 0.412 176.534 176.094 0.046 0.000 1.107 106 V CA 0.232 62.557 62.300 0.040 0.000 1.069 106 V CB -0.859 30.972 31.823 0.014 0.000 1.177 106 V HN 0.698 nan 8.190 nan 0.000 0.492 107 T N 3.211 117.817 114.554 0.087 0.000 2.676 107 T HA 0.224 4.574 4.350 -0.000 0.000 0.308 107 T C -1.667 173.088 174.700 0.092 0.000 1.740 107 T CA -0.561 61.594 62.100 0.092 0.000 0.982 107 T CB 0.781 69.582 68.868 -0.112 0.000 1.724 107 T HN 0.346 nan 8.240 nan 0.000 0.497 108 Y N 2.907 123.133 120.300 -0.122 0.000 2.640 108 Y HA 0.306 4.856 4.550 -0.000 0.000 0.355 108 Y C 1.601 177.324 175.900 -0.295 0.000 1.088 108 Y CA -0.151 57.546 58.100 -0.671 0.000 1.443 108 Y CB 0.317 38.387 38.460 -0.649 0.000 1.224 108 Y HN 0.745 nan 8.280 nan 0.000 0.516 109 Q N 3.352 122.896 119.800 -0.426 0.000 2.234 109 Q HA -0.250 4.090 4.340 -0.000 0.000 0.206 109 Q C 1.043 176.793 176.000 -0.417 0.000 0.980 109 Q CA 1.946 57.592 55.803 -0.263 0.000 0.869 109 Q CB 0.231 28.879 28.738 -0.151 0.000 0.912 109 Q HN 0.784 nan 8.270 nan 0.000 0.436 110 N N 0.594 118.755 118.700 -0.899 0.000 2.272 110 N HA -0.153 4.587 4.740 -0.000 0.000 0.185 110 N C 0.492 175.659 175.510 -0.572 0.000 1.014 110 N CA 1.317 53.896 53.050 -0.785 0.000 0.870 110 N CB 0.077 37.896 38.487 -1.113 0.000 0.975 110 N HN 0.331 nan 8.380 nan 0.000 0.433 111 E N -0.824 119.009 120.200 -0.612 0.000 2.463 111 E HA 0.077 4.427 4.350 -0.000 0.000 0.193 111 E C -0.147 176.005 176.600 -0.747 0.000 1.041 111 E CA 0.145 56.238 56.400 -0.511 0.000 0.879 111 E CB 0.300 29.763 29.700 -0.395 0.000 0.997 111 E HN 0.517 nan 8.360 nan 0.000 0.478 112 H N -0.526 118.453 119.070 -0.153 0.000 2.904 112 H HA 0.117 4.673 4.556 -0.000 0.000 0.242 112 H C 1.140 176.441 175.328 -0.045 0.000 1.193 112 H CA -0.248 55.759 56.048 -0.068 0.000 0.946 112 H CB 0.681 30.423 29.762 -0.033 0.000 2.135 112 H HN 0.094 nan 8.280 nan 0.000 0.652 113 I N 0.896 121.452 120.570 -0.023 0.000 2.127 113 I HA -0.253 3.917 4.170 -0.000 0.000 0.241 113 I C 2.275 178.408 176.117 0.027 0.000 1.075 113 I CA 1.333 62.632 61.300 -0.002 0.000 1.334 113 I CB -0.481 37.493 38.000 -0.043 0.000 1.040 113 I HN 0.261 nan 8.210 nan 0.000 0.405 114 D N 0.613 121.015 120.400 0.004 0.000 2.104 114 D HA -0.200 4.440 4.640 -0.000 0.000 0.194 114 D C 2.206 178.518 176.300 0.021 0.000 0.994 114 D CA 1.122 55.125 54.000 0.005 0.000 0.830 114 D CB -0.043 40.750 40.800 -0.011 0.000 0.959 114 D HN 0.191 nan 8.370 nan 0.000 0.452 115 L N 0.376 121.631 121.223 0.052 0.000 2.056 115 L HA -0.137 4.203 4.340 -0.000 0.000 0.207 115 L C 2.187 179.094 176.870 0.062 0.000 1.078 115 L CA 1.338 56.216 54.840 0.062 0.000 0.749 115 L CB -0.483 41.648 42.059 0.119 0.000 0.901 115 L HN -0.044 nan 8.230 nan 0.000 0.433 116 M N -0.538 119.133 119.600 0.118 0.000 2.086 116 M HA -0.186 4.294 4.480 -0.000 0.000 0.261 116 M C 2.181 178.554 176.300 0.122 0.000 1.067 116 M CA 1.613 57.028 55.300 0.191 0.000 1.116 116 M CB -1.288 31.453 32.600 0.234 0.000 1.348 116 M HN 0.363 nan 8.290 nan 0.000 0.407 117 E N -0.277 119.967 120.200 0.073 0.000 2.077 117 E HA -0.205 4.145 4.350 -0.000 0.000 0.193 117 E C 2.130 178.706 176.600 -0.040 0.000 0.989 117 E CA 0.963 57.385 56.400 0.037 0.000 0.800 117 E CB -0.197 29.521 29.700 0.030 0.000 0.746 117 E HN 0.609 nan 8.360 nan 0.000 0.452 118 Q N 0.401 120.160 119.800 -0.068 0.000 2.084 118 Q HA -0.131 4.209 4.340 -0.000 0.000 0.202 118 Q C 2.404 178.243 176.000 -0.269 0.000 0.978 118 Q CA 1.504 57.225 55.803 -0.136 0.000 0.844 118 Q CB -0.049 28.624 28.738 -0.109 0.000 0.898 118 Q HN 0.138 nan 8.270 nan 0.000 0.426 119 S N 1.011 116.523 115.700 -0.313 0.000 2.368 119 S HA -0.147 4.323 4.470 -0.000 0.000 0.224 119 S C 1.791 175.831 174.600 -0.934 0.000 1.029 119 S CA 1.317 59.157 58.200 -0.600 0.000 0.988 119 S CB -0.281 62.582 63.200 -0.562 0.000 0.838 119 S HN 0.434 nan 8.310 nan 0.000 0.462 120 R N 1.419 121.561 120.500 -0.596 0.000 2.241 120 R HA 0.018 4.358 4.340 -0.000 0.000 0.224 120 R C 1.236 177.428 176.300 -0.180 0.000 1.101 120 R CA 1.239 57.193 56.100 -0.244 0.000 0.995 120 R CB -0.271 30.178 30.300 0.249 0.000 0.870 120 R HN 0.344 nan 8.270 nan 0.000 0.463 121 E N 0.853 120.907 120.200 -0.242 0.000 2.340 121 E HA -0.012 4.337 4.350 -0.000 0.000 0.198 121 E C 1.360 177.810 176.600 -0.250 0.000 0.961 121 E CA 0.216 56.515 56.400 -0.168 0.000 0.905 121 E CB 0.205 29.830 29.700 -0.125 0.000 0.884 121 E HN 0.365 nan 8.360 nan 0.000 0.491 122 K N 0.133 120.257 120.400 -0.459 0.000 2.062 122 K HA -0.043 4.277 4.320 -0.000 0.000 0.205 122 K C 0.207 176.435 176.600 -0.619 0.000 1.051 122 K CA 0.872 56.772 56.287 -0.645 0.000 0.941 122 K CB 0.238 32.103 32.500 -1.059 0.000 0.719 122 K HN -0.101 nan 8.250 nan 0.000 0.440 123 Y N -0.192 119.951 120.300 -0.261 0.000 2.618 123 Y HA 0.480 5.030 4.550 -0.000 0.000 0.326 123 Y C 0.091 175.994 175.900 0.005 0.000 1.168 123 Y CA -1.479 56.546 58.100 -0.125 0.000 1.269 123 Y CB 0.486 38.865 38.460 -0.135 0.000 1.388 123 Y HN -0.071 nan 8.280 nan 0.000 0.528 124 A N 0.213 123.226 122.820 0.323 0.000 2.450 124 A HA 0.318 4.638 4.320 -0.000 0.000 0.255 124 A C 0.680 178.433 177.584 0.282 0.000 1.096 124 A CA 0.108 52.298 52.037 0.255 0.000 0.778 124 A CB -0.214 18.923 19.000 0.227 0.000 1.031 124 A HN 0.868 nan 8.150 nan 0.000 0.494 125 T N 1.536 116.168 114.554 0.130 0.000 3.010 125 T HA 0.136 4.486 4.350 -0.000 0.000 0.252 125 T C -0.212 174.278 174.700 -0.349 0.000 1.047 125 T CA 1.343 63.362 62.100 -0.135 0.000 1.140 125 T CB -0.206 68.383 68.868 -0.464 0.000 0.885 125 T HN 0.587 nan 8.240 nan 0.000 0.464 126 Y N 1.367 121.756 120.300 0.149 0.000 2.468 126 Y HA 0.512 5.062 4.550 -0.000 0.000 0.342 126 Y C -2.279 173.680 175.900 0.097 0.000 1.021 126 Y CA -3.145 55.020 58.100 0.110 0.000 1.079 126 Y CB 0.708 39.218 38.460 0.084 0.000 1.226 126 Y HN -0.081 nan 8.280 nan 0.000 0.460 127 P HA 0.199 nan 4.420 nan 0.000 0.277 127 P C -1.063 176.342 177.300 0.175 0.000 1.240 127 P CA -0.749 62.507 63.100 0.260 0.000 0.798 127 P CB 1.038 32.841 31.700 0.172 0.000 0.979 128 K N 1.296 121.811 120.400 0.192 0.000 2.382 128 K HA 0.152 4.472 4.320 -0.000 0.000 0.275 128 K C 0.080 176.761 176.600 0.135 0.000 1.009 128 K CA -0.613 55.757 56.287 0.139 0.000 0.970 128 K CB 0.294 32.900 32.500 0.177 0.000 0.934 128 K HN 0.384 nan 8.250 nan 0.000 0.479 129 L N 3.503 124.811 121.223 0.142 0.000 2.313 129 L HA 0.120 4.460 4.340 -0.000 0.000 0.282 129 L C -0.893 176.070 176.870 0.154 0.000 1.092 129 L CA -0.140 54.786 54.840 0.143 0.000 0.831 129 L CB 0.965 43.112 42.059 0.146 0.000 1.159 129 L HN 0.246 nan 8.230 nan 0.000 0.442 130 V N 6.293 126.223 119.914 0.027 0.000 2.384 130 V HA 0.400 4.520 4.120 -0.000 0.000 0.287 130 V C -0.391 175.564 176.094 -0.231 0.000 1.020 130 V CA -0.604 61.600 62.300 -0.160 0.000 0.850 130 V CB 1.725 33.460 31.823 -0.147 0.000 0.987 130 V HN 0.479 nan 8.190 nan 0.000 0.436 131 V N 7.944 127.643 119.914 -0.358 0.000 2.289 131 V HA 0.376 4.496 4.120 -0.000 0.000 0.272 131 V C -2.516 173.232 176.094 -0.578 0.000 1.026 131 V CA -1.561 60.493 62.300 -0.410 0.000 0.807 131 V CB 1.595 33.215 31.823 -0.338 0.000 1.044 131 V HN 0.754 nan 8.190 nan 0.000 0.443 132 P HA 0.577 nan 4.420 nan 0.000 0.298 132 P C -0.749 176.215 177.300 -0.559 0.000 1.365 132 P CA -0.271 62.540 63.100 -0.480 0.000 0.835 132 P CB 1.273 32.820 31.700 -0.255 0.000 0.948 133 E N 2.437 122.093 120.200 -0.907 0.000 2.366 133 E HA 0.355 4.705 4.350 -0.000 0.000 0.278 133 E C -0.586 175.544 176.600 -0.784 0.000 0.923 133 E CA -0.686 55.311 56.400 -0.671 0.000 0.761 133 E CB 1.524 30.943 29.700 -0.468 0.000 1.231 133 E HN 0.190 nan 8.360 nan 0.000 0.443 134 F N 1.148 120.920 119.950 -0.298 0.000 2.444 134 F HA 0.456 4.983 4.527 -0.000 0.000 0.331 134 F C 0.870 176.633 175.800 -0.061 0.000 1.167 134 F CA 0.232 58.150 58.000 -0.137 0.000 1.262 134 F CB 0.785 39.765 39.000 -0.032 0.000 1.196 134 F HN 0.463 nan 8.300 nan 0.000 0.583 135 A N 1.808 124.668 122.820 0.067 0.000 2.539 135 A HA 0.578 4.898 4.320 -0.000 0.000 0.296 135 A C -1.241 176.324 177.584 -0.031 0.000 1.073 135 A CA -1.012 50.986 52.037 -0.065 0.000 0.700 135 A CB 1.241 19.994 19.000 -0.411 0.000 1.296 135 A HN 0.650 nan 8.150 nan 0.000 0.405 136 N N 1.278 119.991 118.700 0.021 0.000 2.426 136 N HA 0.381 5.121 4.740 -0.000 0.000 0.275 136 N C -0.807 174.767 175.510 0.106 0.000 1.019 136 N CA -0.101 52.977 53.050 0.046 0.000 0.941 136 N CB 1.417 39.937 38.487 0.054 0.000 1.123 136 N HN 0.571 nan 8.380 nan 0.000 0.486 137 I N 1.562 122.204 120.570 0.120 0.000 2.396 137 I HA 0.031 4.201 4.170 -0.000 0.000 0.289 137 I C 1.600 177.852 176.117 0.226 0.000 1.056 137 I CA -0.039 61.405 61.300 0.239 0.000 1.365 137 I CB 0.633 38.800 38.000 0.278 0.000 1.407 137 I HN 0.563 nan 8.210 nan 0.000 0.509 138 T N 2.327 117.032 114.554 0.253 0.000 3.040 138 T HA 0.121 4.471 4.350 -0.000 0.000 0.250 138 T C -0.139 174.722 174.700 0.268 0.000 1.058 138 T CA -0.004 62.219 62.100 0.204 0.000 0.988 138 T CB -0.009 68.951 68.868 0.154 0.000 0.993 138 T HN 0.501 nan 8.240 nan 0.000 0.519 139 Y N 0.643 121.031 120.300 0.148 0.000 2.480 139 Y HA 0.604 5.154 4.550 -0.000 0.000 0.329 139 Y C -2.171 173.783 175.900 0.091 0.000 1.127 139 Y CA -1.541 56.615 58.100 0.094 0.000 1.037 139 Y CB 1.768 40.244 38.460 0.027 0.000 1.320 139 Y HN 0.052 nan 8.280 nan 0.000 0.446 140 M N 5.579 124.742 119.600 -0.729 0.000 2.206 140 M HA 0.534 5.014 4.480 -0.000 0.000 0.272 140 M C -0.659 175.168 176.300 -0.788 0.000 1.012 140 M CA -0.642 54.270 55.300 -0.647 0.000 0.986 140 M CB 2.180 34.636 32.600 -0.240 0.000 1.740 140 M HN 0.882 nan 8.290 nan 0.000 0.472 141 G N 0.695 109.114 108.800 -0.635 0.000 2.524 141 G HA2 0.451 4.411 3.960 -0.000 0.000 0.310 141 G HA3 0.451 4.411 3.960 -0.000 0.000 0.310 141 G C -1.485 173.258 174.900 -0.263 0.000 1.279 141 G CA -0.307 44.636 45.100 -0.261 0.000 0.974 141 G HN 0.598 nan 8.290 nan 0.000 0.484 142 D N 1.739 122.001 120.400 -0.230 0.000 2.470 142 D HA 0.364 5.004 4.640 -0.000 0.000 0.226 142 D C 1.316 177.255 176.300 -0.601 0.000 1.196 142 D CA 0.023 53.839 54.000 -0.306 0.000 0.979 142 D CB 1.123 41.818 40.800 -0.174 0.000 1.059 142 D HN 0.338 nan 8.370 nan 0.000 0.515 143 A N 2.552 124.873 122.820 -0.832 0.000 2.072 143 A HA 0.424 4.743 4.320 -0.000 0.000 0.216 143 A C 1.244 178.514 177.584 -0.523 0.000 1.156 143 A CA 0.825 52.126 52.037 -1.226 0.000 0.701 143 A CB -0.391 17.888 19.000 -1.201 0.000 0.816 143 A HN 0.772 nan 8.150 nan 0.000 0.458 144 G N -0.854 107.774 108.800 -0.286 0.000 2.716 144 G HA2 -0.129 3.831 3.960 -0.000 0.000 0.686 144 G HA3 -0.129 3.831 3.960 -0.000 0.000 0.686 144 G C -0.593 174.279 174.900 -0.047 0.000 1.337 144 G CA -0.306 44.709 45.100 -0.141 0.000 0.829 144 G HN 0.625 nan 8.290 nan 0.000 0.599 145 Q N 0.736 120.509 119.800 -0.046 0.000 2.373 145 Q HA 0.370 4.710 4.340 -0.000 0.000 0.255 145 Q C 0.944 176.945 176.000 0.003 0.000 0.980 145 Q CA -0.010 55.763 55.803 -0.050 0.000 0.882 145 Q CB 0.376 29.058 28.738 -0.093 0.000 1.249 145 Q HN 0.702 nan 8.270 nan 0.000 0.438 146 N N 1.584 120.286 118.700 0.004 0.000 2.758 146 N HA -0.177 4.563 4.740 -0.000 0.000 0.248 146 N C -1.175 174.381 175.510 0.077 0.000 1.076 146 N CA 0.471 53.532 53.050 0.019 0.000 0.696 146 N CB -1.018 37.458 38.487 -0.018 0.000 0.979 146 N HN 0.582 nan 8.380 nan 0.000 0.550 147 N N 1.350 120.140 118.700 0.149 0.000 2.485 147 N HA 0.144 4.884 4.740 -0.000 0.000 0.243 147 N C 0.540 176.095 175.510 0.075 0.000 0.987 147 N CA -0.053 53.045 53.050 0.081 0.000 0.940 147 N CB 0.560 39.016 38.487 -0.051 0.000 1.122 147 N HN 0.191 nan 8.380 nan 0.000 0.509 148 E N 1.587 121.836 120.200 0.083 0.000 2.465 148 E HA 0.003 4.353 4.350 -0.000 0.000 0.191 148 E C -0.175 176.474 176.600 0.083 0.000 1.053 148 E CA 0.090 56.541 56.400 0.085 0.000 0.869 148 E CB 0.487 30.230 29.700 0.072 0.000 0.977 148 E HN 0.538 nan 8.360 nan 0.000 0.483 149 D N 0.142 120.599 120.400 0.096 0.000 2.249 149 D HA -0.077 4.563 4.640 -0.000 0.000 0.205 149 D C 1.828 178.252 176.300 0.205 0.000 0.962 149 D CA 0.363 54.461 54.000 0.163 0.000 0.860 149 D CB 0.355 41.317 40.800 0.270 0.000 0.955 149 D HN -0.049 nan 8.370 nan 0.000 0.505 150 V N 0.793 120.711 119.914 0.007 0.000 2.233 150 V HA -0.158 3.962 4.120 -0.000 0.000 0.247 150 V C 0.914 177.011 176.094 0.005 0.000 1.050 150 V CA 1.002 63.214 62.300 -0.146 0.000 1.010 150 V CB -0.143 31.124 31.823 -0.926 0.000 0.637 150 V HN 0.183 nan 8.190 nan 0.000 0.444 151 I N 0.940 121.512 120.570 0.003 0.000 2.405 151 I HA 0.329 4.499 4.170 -0.000 0.000 0.280 151 I C 0.457 176.681 176.117 0.178 0.000 1.027 151 I CA 0.433 61.793 61.300 0.100 0.000 1.161 151 I CB 0.661 38.777 38.000 0.194 0.000 1.300 151 I HN 0.386 nan 8.210 nan 0.000 0.463 152 S N 3.850 119.576 115.700 0.045 0.000 2.976 152 S HA 0.309 4.779 4.470 -0.000 0.000 0.252 152 S C -0.103 174.374 174.600 -0.204 0.000 0.940 152 S CA -0.522 57.720 58.200 0.070 0.000 1.283 152 S CB 0.197 63.450 63.200 0.088 0.000 1.194 152 S HN 0.658 nan 8.310 nan 0.000 0.662 153 E N 0.255 120.022 120.200 -0.721 0.000 2.423 153 E HA 0.740 5.090 4.350 -0.000 0.000 0.280 153 E C -0.646 174.986 176.600 -1.614 0.000 1.030 153 E CA -1.336 54.502 56.400 -0.936 0.000 0.812 153 E CB 0.918 30.427 29.700 -0.318 0.000 1.313 153 E HN 0.263 nan 8.360 nan 0.000 0.456 154 A N 1.919 124.060 122.820 -1.132 0.000 2.498 154 A HA 0.350 4.670 4.320 -0.000 0.000 0.239 154 A C -1.946 175.340 177.584 -0.497 0.000 1.068 154 A CA -0.780 50.722 52.037 -0.891 0.000 0.766 154 A CB -0.598 18.297 19.000 -0.175 0.000 1.003 154 A HN 0.501 nan 8.150 nan 0.000 0.497 155 P HA 0.264 nan 4.420 nan 0.000 0.270 155 P C -1.071 176.209 177.300 -0.034 0.000 1.223 155 P CA 0.622 63.580 63.100 -0.237 0.000 0.785 155 P CB 0.203 31.731 31.700 -0.286 0.000 0.923 156 Y N -2.038 118.241 120.300 -0.035 0.000 2.588 156 Y HA 0.471 5.021 4.550 -0.000 0.000 0.343 156 Y C 1.552 177.442 175.900 -0.017 0.000 1.065 156 Y CA -1.431 56.650 58.100 -0.031 0.000 1.038 156 Y CB 0.550 38.980 38.460 -0.049 0.000 1.297 156 Y HN 0.277 nan 8.280 nan 0.000 0.467 157 K N 0.118 120.619 120.400 0.167 0.000 2.049 157 K HA -0.242 4.078 4.320 -0.000 0.000 0.219 157 K C 1.079 177.658 176.600 -0.034 0.000 1.056 157 K CA 2.554 58.876 56.287 0.059 0.000 0.946 157 K CB -0.065 32.482 32.500 0.078 0.000 0.723 157 K HN 0.850 nan 8.250 nan 0.000 0.453 158 E N 0.302 120.550 120.200 0.080 0.000 2.502 158 E HA -0.077 4.273 4.350 -0.000 0.000 0.194 158 E C 1.509 177.967 176.600 -0.236 0.000 1.062 158 E CA 0.180 56.579 56.400 -0.002 0.000 0.867 158 E CB 0.052 29.838 29.700 0.144 0.000 0.888 158 E HN 0.486 nan 8.360 nan 0.000 0.510 159 M N 1.037 120.186 119.600 -0.752 0.000 2.080 159 M HA -0.125 4.355 4.480 -0.000 0.000 0.260 159 M C -1.008 174.905 176.300 -0.645 0.000 1.068 159 M CA 1.903 56.625 55.300 -0.963 0.000 1.109 159 M CB -0.788 31.022 32.600 -1.316 0.000 1.342 159 M HN -0.064 nan 8.290 nan 0.000 0.405 160 P HA -0.072 nan 4.420 nan 0.000 0.218 160 P C 0.645 177.739 177.300 -0.343 0.000 1.149 160 P CA 1.221 64.001 63.100 -0.534 0.000 0.817 160 P CB -0.283 31.082 31.700 -0.557 0.000 0.785 161 N N -0.380 118.166 118.700 -0.257 0.000 2.084 161 N HA -0.140 4.600 4.740 -0.000 0.000 0.190 161 N C 1.345 176.774 175.510 -0.136 0.000 1.030 161 N CA 1.350 54.309 53.050 -0.151 0.000 0.849 161 N CB -1.047 37.383 38.487 -0.095 0.000 1.012 161 N HN 0.069 nan 8.380 nan 0.000 0.423 162 D N 0.445 120.760 120.400 -0.141 0.000 2.123 162 D HA -0.068 4.572 4.640 -0.000 0.000 0.196 162 D C 2.051 178.267 176.300 -0.139 0.000 0.992 162 D CA 0.580 54.531 54.000 -0.081 0.000 0.833 162 D CB -0.219 40.595 40.800 0.024 0.000 0.954 162 D HN 0.310 nan 8.370 nan 0.000 0.455 163 I N 0.298 120.684 120.570 -0.306 0.000 2.202 163 I HA -0.194 3.976 4.170 -0.000 0.000 0.242 163 I C 2.446 178.338 176.117 -0.375 0.000 1.091 163 I CA 0.912 61.966 61.300 -0.409 0.000 1.368 163 I CB -0.098 37.531 38.000 -0.619 0.000 1.058 163 I HN -0.102 nan 8.210 nan 0.000 0.410 164 R N 0.573 120.889 120.500 -0.308 0.000 2.148 164 R HA -0.064 4.276 4.340 -0.000 0.000 0.227 164 R C 1.674 177.984 176.300 0.017 0.000 1.103 164 R CA 0.921 56.965 56.100 -0.093 0.000 0.983 164 R CB -0.246 30.032 30.300 -0.036 0.000 0.874 164 R HN 0.437 nan 8.270 nan 0.000 0.451 165 N N -0.234 118.453 118.700 -0.022 0.000 2.412 165 N HA -0.016 4.724 4.740 -0.000 0.000 0.184 165 N C 0.643 176.167 175.510 0.024 0.000 1.101 165 N CA 0.944 53.999 53.050 0.009 0.000 0.881 165 N CB 0.999 39.482 38.487 -0.007 0.000 0.969 165 N HN 0.347 nan 8.380 nan 0.000 0.459 166 G N 1.596 110.410 108.800 0.025 0.000 2.182 166 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.248 166 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.248 166 G C 0.744 175.651 174.900 0.011 0.000 1.042 166 G CA 0.097 45.225 45.100 0.046 0.000 0.775 166 G HN 0.310 nan 8.290 nan 0.000 0.501 167 K N -1.545 118.848 120.400 -0.011 0.000 2.367 167 K HA 0.235 4.555 4.320 -0.000 0.000 0.194 167 K C 1.519 178.081 176.600 -0.064 0.000 1.027 167 K CA 0.227 56.498 56.287 -0.027 0.000 1.075 167 K CB 0.284 32.776 32.500 -0.013 0.000 0.845 167 K HN 0.499 nan 8.250 nan 0.000 0.529 168 Y N -0.318 119.822 120.300 -0.267 0.000 2.396 168 Y HA 0.154 4.704 4.550 -0.000 0.000 0.292 168 Y C 0.036 175.567 175.900 -0.614 0.000 1.128 168 Y CA 0.236 58.042 58.100 -0.491 0.000 1.194 168 Y CB 0.627 38.656 38.460 -0.718 0.000 1.124 168 Y HN -0.248 nan 8.280 nan 0.000 0.543 169 F N 1.565 121.466 119.950 -0.083 0.000 2.458 169 F HA 0.291 4.818 4.527 -0.000 0.000 0.330 169 F C 0.253 175.950 175.800 -0.172 0.000 1.082 169 F CA -1.681 56.188 58.000 -0.218 0.000 0.995 169 F CB 0.514 39.201 39.000 -0.522 0.000 1.170 169 F HN 0.022 nan 8.300 nan 0.000 0.478 170 D N 0.260 120.700 120.400 0.067 0.000 2.447 170 D HA 0.027 4.667 4.640 -0.000 0.000 0.265 170 D C 1.047 177.359 176.300 0.019 0.000 1.250 170 D CA -0.373 53.645 54.000 0.029 0.000 1.046 170 D CB 0.172 40.993 40.800 0.036 0.000 1.095 170 D HN 0.645 nan 8.370 nan 0.000 0.555 171 Q N -0.878 118.931 119.800 0.016 0.000 2.197 171 Q HA -0.183 4.157 4.340 -0.000 0.000 0.207 171 Q C 0.439 176.434 176.000 -0.009 0.000 0.984 171 Q CA 1.309 57.119 55.803 0.012 0.000 0.869 171 Q CB -0.077 28.669 28.738 0.014 0.000 0.906 171 Q HN 0.415 nan 8.270 nan 0.000 0.426 172 N N -0.756 117.911 118.700 -0.055 0.000 2.270 172 N HA -0.038 4.702 4.740 -0.000 0.000 0.198 172 N C -0.595 174.712 175.510 -0.338 0.000 1.117 172 N CA 0.092 53.030 53.050 -0.187 0.000 0.845 172 N CB 0.295 38.661 38.487 -0.202 0.000 0.980 172 N HN 0.227 nan 8.380 nan 0.000 0.486 173 Y N 0.659 120.789 120.300 -0.282 0.000 3.929 173 Y HA -0.322 4.227 4.550 -0.000 0.000 0.225 173 Y C -0.500 175.237 175.900 -0.272 0.000 1.200 173 Y CA 0.424 58.324 58.100 -0.333 0.000 1.791 173 Y CB -2.096 36.099 38.460 -0.442 0.000 1.561 173 Y HN 0.276 nan 8.280 nan 0.000 0.657 174 H N 0.142 119.289 119.070 0.129 0.000 2.533 174 H HA 0.547 5.103 4.556 -0.000 0.000 0.343 174 H C 0.490 175.933 175.328 0.192 0.000 1.160 174 H CA -0.987 55.153 56.048 0.153 0.000 1.218 174 H CB 0.821 30.624 29.762 0.068 0.000 1.566 174 H HN 0.190 nan 8.280 nan 0.000 0.522 175 R N 1.183 121.832 120.500 0.249 0.000 2.570 175 R HA 0.147 4.487 4.340 -0.000 0.000 0.277 175 R C 0.369 176.572 176.300 -0.162 0.000 1.039 175 R CA -0.153 55.891 56.100 -0.094 0.000 1.065 175 R CB 0.507 30.695 30.300 -0.187 0.000 0.964 175 R HN 0.353 nan 8.270 nan 0.000 0.428 176 L N 0.000 121.031 121.223 -0.319 0.000 2.949 176 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 176 L CA 0.000 54.705 54.840 -0.225 0.000 0.813 176 L CB 0.000 41.929 42.059 -0.217 0.000 0.961 176 L HN 0.000 nan 8.230 nan 0.000 0.502