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 2wsj_1_B DATA FIRST_RESID 2 DATA SEQUENCE TKTFKTLDDF LGTHFIYTYD NGWEYEWYAK NDHTVDYRIH GGMVAGRWVT DATA SEQUENCE DQKADIVMLT EGIYKISWTS 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 0.000 174.729 174.700 0.049 0.000 1.109 2 T CA 0.000 62.143 62.100 0.071 0.000 1.349 2 T CB 0.000 68.952 68.868 0.140 0.000 0.612 3 K N 1.150 121.542 120.400 -0.014 0.000 2.414 3 K HA 0.423 4.741 4.320 -0.003 0.000 0.272 3 K C -0.242 176.317 176.600 -0.067 0.000 0.993 3 K CA -0.148 56.074 56.287 -0.108 0.000 0.964 3 K CB 0.353 32.692 32.500 -0.268 0.000 0.925 3 K HN 0.393 nan 8.250 nan 0.000 0.487 4 T N 3.425 117.953 114.554 -0.043 0.000 2.761 4 T HA 0.204 4.552 4.350 -0.003 0.000 0.296 4 T C -0.795 173.914 174.700 0.015 0.000 0.934 4 T CA -0.267 61.874 62.100 0.068 0.000 1.091 4 T CB -0.189 68.718 68.868 0.065 0.000 0.896 4 T HN 0.334 nan 8.240 nan 0.000 0.515 5 F N 3.441 123.482 119.950 0.153 0.000 2.404 5 F HA 0.373 4.898 4.527 -0.003 0.000 0.358 5 F C 1.405 177.333 175.800 0.213 0.000 1.120 5 F CA -0.327 57.813 58.000 0.233 0.000 1.144 5 F CB 1.167 40.397 39.000 0.384 0.000 1.133 5 F HN 0.523 nan 8.300 nan 0.000 0.495 6 K N 0.335 120.930 120.400 0.325 0.000 2.443 6 K HA 0.122 4.440 4.320 -0.003 0.000 0.200 6 K C 0.511 177.247 176.600 0.227 0.000 1.278 6 K CA 0.395 56.809 56.287 0.211 0.000 0.925 6 K CB 0.861 33.433 32.500 0.120 0.000 1.225 6 K HN 0.670 nan 8.250 nan 0.000 0.514 7 T N -1.789 112.936 114.554 0.284 0.000 2.926 7 T HA 0.241 4.589 4.350 -0.003 0.000 0.289 7 T C 0.791 175.728 174.700 0.395 0.000 1.054 7 T CA -0.822 61.434 62.100 0.261 0.000 1.015 7 T CB 1.616 70.577 68.868 0.156 0.000 1.167 7 T HN -0.083 nan 8.240 nan 0.000 0.526 8 L N 0.884 122.307 121.223 0.334 0.000 2.079 8 L HA 0.035 4.373 4.340 -0.003 0.000 0.210 8 L C 2.109 179.108 176.870 0.214 0.000 1.081 8 L CA 2.260 57.289 54.840 0.316 0.000 0.752 8 L CB -1.068 41.131 42.059 0.233 0.000 0.896 8 L HN 0.971 nan 8.230 nan 0.000 0.433 9 D N -0.819 119.676 120.400 0.159 0.000 2.104 9 D HA -0.229 4.409 4.640 -0.003 0.000 0.194 9 D C 1.679 178.025 176.300 0.077 0.000 0.994 9 D CA 1.528 55.585 54.000 0.095 0.000 0.830 9 D CB -0.039 40.800 40.800 0.064 0.000 0.959 9 D HN 0.403 nan 8.370 nan 0.000 0.452 10 D N -0.798 119.666 120.400 0.107 0.000 2.190 10 D HA -0.184 4.454 4.640 -0.003 0.000 0.200 10 D C 1.698 178.092 176.300 0.157 0.000 0.992 10 D CA 0.637 54.664 54.000 0.045 0.000 0.854 10 D CB -0.407 40.425 40.800 0.054 0.000 0.936 10 D HN 0.332 nan 8.370 nan 0.000 0.462 11 F N 1.059 121.041 119.950 0.054 0.000 2.179 11 F HA 0.101 4.626 4.527 -0.003 0.000 0.292 11 F C 0.797 176.573 175.800 -0.039 0.000 1.089 11 F CA 0.199 58.161 58.000 -0.064 0.000 1.295 11 F CB -0.116 38.360 39.000 -0.873 0.000 1.041 11 F HN -0.221 nan 8.300 nan 0.000 0.487 12 L N 1.105 122.298 121.223 -0.050 0.000 2.578 12 L HA 0.139 4.477 4.340 -0.003 0.000 0.279 12 L C 1.430 178.185 176.870 -0.191 0.000 1.227 12 L CA 0.817 55.571 54.840 -0.143 0.000 0.900 12 L CB -0.483 41.560 42.059 -0.026 0.000 1.144 12 L HN 0.610 nan 8.230 nan 0.000 0.496 13 G N 1.866 110.520 108.800 -0.245 0.000 2.157 13 G HA2 -0.243 3.715 3.960 -0.003 0.000 0.248 13 G HA3 -0.243 3.715 3.960 -0.003 0.000 0.248 13 G C 0.286 175.126 174.900 -0.100 0.000 0.979 13 G CA 0.119 45.159 45.100 -0.101 0.000 0.650 13 G HN 0.576 nan 8.290 nan 0.000 0.529 14 T N 0.616 115.017 114.554 -0.256 0.000 2.856 14 T HA 0.507 4.855 4.350 -0.003 0.000 0.292 14 T C -0.172 174.409 174.700 -0.197 0.000 0.980 14 T CA -0.049 61.832 62.100 -0.365 0.000 1.091 14 T CB 1.461 69.978 68.868 -0.586 0.000 0.936 14 T HN 0.399 nan 8.240 nan 0.000 0.503 15 H N 2.712 121.568 119.070 -0.357 0.000 2.511 15 H HA 0.479 5.033 4.556 -0.003 0.000 0.328 15 H C -1.363 173.968 175.328 0.005 0.000 1.044 15 H CA -0.928 55.105 56.048 -0.024 0.000 1.212 15 H CB 0.429 30.168 29.762 -0.038 0.000 1.428 15 H HN 0.448 nan 8.280 nan 0.000 0.483 16 F N 4.919 125.165 119.950 0.495 0.000 2.522 16 F HA 0.480 5.005 4.527 -0.003 0.000 0.324 16 F C -0.142 175.931 175.800 0.456 0.000 1.077 16 F CA -0.801 57.507 58.000 0.514 0.000 0.944 16 F CB 1.791 41.277 39.000 0.810 0.000 1.175 16 F HN 0.354 nan 8.300 nan 0.000 0.468 17 I N 2.829 123.752 120.570 0.588 0.000 2.533 17 I HA 0.438 4.606 4.170 -0.003 0.000 0.290 17 I C -1.474 174.843 176.117 0.333 0.000 1.056 17 I CA -1.000 60.472 61.300 0.286 0.000 1.057 17 I CB 2.055 40.110 38.000 0.092 0.000 1.240 17 I HN 0.560 nan 8.210 nan 0.000 0.423 18 Y N 1.595 122.021 120.300 0.210 0.000 2.581 18 Y HA 0.669 5.217 4.550 -0.003 0.000 0.337 18 Y C -1.011 174.903 175.900 0.023 0.000 1.108 18 Y CA -1.142 56.999 58.100 0.069 0.000 1.033 18 Y CB 1.282 39.705 38.460 -0.061 0.000 1.318 18 Y HN 0.288 nan 8.280 nan 0.000 0.459 19 T N 2.823 117.461 114.554 0.140 0.000 2.772 19 T HA 0.371 4.719 4.350 -0.003 0.000 0.288 19 T C -0.785 173.983 174.700 0.113 0.000 0.994 19 T CA -0.531 61.654 62.100 0.142 0.000 0.951 19 T CB -0.121 68.831 68.868 0.140 0.000 0.933 19 T HN 0.489 nan 8.240 nan 0.000 0.447 20 Y N 1.521 121.950 120.300 0.216 0.000 2.459 20 Y HA 0.021 4.569 4.550 -0.003 0.000 0.349 20 Y C 1.778 177.682 175.900 0.007 0.000 1.266 20 Y CA -0.188 57.957 58.100 0.075 0.000 1.483 20 Y CB 0.365 38.835 38.460 0.016 0.000 1.362 20 Y HN 0.579 nan 8.280 nan 0.000 0.628 21 D N 0.295 120.789 120.400 0.157 0.000 2.310 21 D HA -0.144 4.494 4.640 -0.003 0.000 0.212 21 D C 1.225 177.489 176.300 -0.060 0.000 0.965 21 D CA 1.015 55.044 54.000 0.047 0.000 0.879 21 D CB -0.287 40.550 40.800 0.062 0.000 0.921 21 D HN 0.557 nan 8.370 nan 0.000 0.510 22 N N -0.503 118.104 118.700 -0.155 0.000 2.398 22 N HA 0.043 4.781 4.740 -0.003 0.000 0.188 22 N C 1.390 176.576 175.510 -0.540 0.000 1.122 22 N CA 0.874 53.678 53.050 -0.410 0.000 0.866 22 N CB 0.162 38.263 38.487 -0.643 0.000 0.970 22 N HN 0.114 nan 8.380 nan 0.000 0.462 23 G N -0.983 107.710 108.800 -0.178 0.000 2.175 23 G HA2 -0.254 3.704 3.960 -0.003 0.000 0.244 23 G HA3 -0.254 3.704 3.960 -0.003 0.000 0.244 23 G C -0.444 174.737 174.900 0.467 0.000 0.982 23 G CA -0.222 44.900 45.100 0.036 0.000 0.641 23 G HN 0.427 nan 8.290 nan 0.000 0.527 24 W N 1.636 123.085 121.300 0.249 0.000 2.419 24 W HA 0.485 5.143 4.660 -0.003 0.000 0.312 24 W C 0.790 177.564 176.519 0.426 0.000 1.323 24 W CA -0.743 56.817 57.345 0.358 0.000 1.293 24 W CB 0.526 30.281 29.460 0.491 0.000 1.324 24 W HN 0.299 nan 8.180 nan 0.000 0.512 25 E N 3.670 124.196 120.200 0.543 0.000 2.194 25 E HA 0.144 4.492 4.350 -0.003 0.000 0.284 25 E C -1.223 175.570 176.600 0.323 0.000 1.035 25 E CA -0.288 56.306 56.400 0.323 0.000 0.836 25 E CB 0.579 30.380 29.700 0.168 0.000 1.070 25 E HN 0.320 nan 8.360 nan 0.000 0.401 26 Y N 2.084 122.334 120.300 -0.083 0.000 2.630 26 Y HA 0.433 4.981 4.550 -0.003 0.000 0.337 26 Y C -0.187 175.565 175.900 -0.247 0.000 1.051 26 Y CA -0.997 57.035 58.100 -0.114 0.000 1.121 26 Y CB 1.999 40.385 38.460 -0.125 0.000 1.299 26 Y HN 0.530 nan 8.280 nan 0.000 0.498 27 E N 0.842 121.192 120.200 0.250 0.000 2.308 27 E HA 0.390 4.738 4.350 -0.003 0.000 0.275 27 E C -2.262 174.770 176.600 0.720 0.000 0.890 27 E CA -0.631 56.013 56.400 0.408 0.000 0.754 27 E CB 2.050 32.023 29.700 0.457 0.000 1.207 27 E HN 0.646 nan 8.360 nan 0.000 0.426 28 W N 5.187 126.886 121.300 0.664 0.000 3.479 28 W HA 0.451 5.110 4.660 -0.003 0.000 0.304 28 W C -2.382 174.587 176.519 0.750 0.000 1.243 28 W CA -0.590 57.191 57.345 0.728 0.000 1.202 28 W CB 1.337 31.308 29.460 0.853 0.000 1.346 28 W HN 0.505 nan 8.180 nan 0.000 0.539 29 Y N 4.817 124.974 120.300 -0.237 0.000 2.386 29 Y HA 0.707 5.255 4.550 -0.003 0.000 0.334 29 Y C -0.716 174.622 175.900 -0.936 0.000 1.002 29 Y CA -1.418 56.478 58.100 -0.340 0.000 1.068 29 Y CB 1.618 39.972 38.460 -0.177 0.000 1.203 29 Y HN 0.640 nan 8.280 nan 0.000 0.443 30 A N 7.037 129.242 122.820 -1.024 0.000 2.805 30 A HA 0.235 4.553 4.320 -0.003 0.000 0.301 30 A C 1.248 178.148 177.584 -1.139 0.000 1.557 30 A CA -0.160 51.297 52.037 -0.967 0.000 1.254 30 A CB -0.348 18.329 19.000 -0.538 0.000 1.114 30 A HN 0.988 nan 8.150 nan 0.000 0.553 31 K N 1.797 121.398 120.400 -1.332 0.000 2.025 31 K HA -0.138 4.180 4.320 -0.003 0.000 0.207 31 K C 0.728 177.011 176.600 -0.528 0.000 1.049 31 K CA 1.890 57.484 56.287 -1.155 0.000 0.933 31 K CB -0.039 32.014 32.500 -0.746 0.000 0.714 31 K HN 0.935 nan 8.250 nan 0.000 0.438 32 N N -1.554 116.890 118.700 -0.427 0.000 3.418 32 N HA -0.003 4.735 4.740 -0.003 0.000 0.316 32 N C -0.431 174.978 175.510 -0.168 0.000 1.601 32 N CA -0.231 52.660 53.050 -0.266 0.000 0.805 32 N CB 0.158 38.492 38.487 -0.254 0.000 1.873 32 N HN -0.081 nan 8.380 nan 0.000 0.615 33 D N -1.754 118.631 120.400 -0.025 0.000 2.371 33 D HA -0.160 4.478 4.640 -0.003 0.000 0.221 33 D C 0.325 176.734 176.300 0.181 0.000 0.986 33 D CA 1.218 55.284 54.000 0.110 0.000 0.899 33 D CB -0.501 40.393 40.800 0.156 0.000 0.902 33 D HN 0.754 nan 8.370 nan 0.000 0.530 34 H N -2.401 116.681 119.070 0.019 0.000 3.182 34 H HA 0.327 4.881 4.556 -0.003 0.000 0.254 34 H C -0.816 174.512 175.328 0.000 0.000 1.197 34 H CA -0.461 55.607 56.048 0.034 0.000 1.061 34 H CB -0.305 29.478 29.762 0.036 0.000 1.722 34 H HN -0.112 nan 8.280 nan 0.000 0.662 35 T N 1.999 116.388 114.554 -0.275 0.000 2.971 35 T HA 0.470 4.818 4.350 -0.003 0.000 0.304 35 T C -0.299 174.188 174.700 -0.355 0.000 1.038 35 T CA -0.607 61.314 62.100 -0.298 0.000 1.007 35 T CB 2.513 71.149 68.868 -0.387 0.000 1.055 35 T HN 0.304 nan 8.240 nan 0.000 0.451 36 V N -0.546 119.157 119.914 -0.351 0.000 2.769 36 V HA 0.898 5.016 4.120 -0.003 0.000 0.312 36 V C -1.452 174.429 176.094 -0.355 0.000 1.061 36 V CA -0.880 61.104 62.300 -0.526 0.000 0.931 36 V CB 2.210 33.688 31.823 -0.575 0.000 1.010 36 V HN 0.717 nan 8.190 nan 0.000 0.433 37 D N 2.938 123.139 120.400 -0.331 0.000 2.350 37 D HA 0.742 5.380 4.640 -0.003 0.000 0.245 37 D C -1.016 175.348 176.300 0.107 0.000 1.036 37 D CA 0.258 54.226 54.000 -0.054 0.000 0.848 37 D CB 1.970 42.833 40.800 0.103 0.000 1.307 37 D HN 0.870 nan 8.370 nan 0.000 0.469 38 Y N -1.350 119.019 120.300 0.114 0.000 2.625 38 Y HA 0.723 5.271 4.550 -0.003 0.000 0.338 38 Y C -1.079 175.009 175.900 0.312 0.000 1.123 38 Y CA -1.369 56.901 58.100 0.284 0.000 1.046 38 Y CB 1.712 40.457 38.460 0.475 0.000 1.299 38 Y HN 0.279 nan 8.280 nan 0.000 0.464 39 R N 2.312 123.058 120.500 0.411 0.000 2.515 39 R HA 0.681 5.019 4.340 -0.003 0.000 0.278 39 R C -2.299 173.916 176.300 -0.141 0.000 1.107 39 R CA -0.564 55.614 56.100 0.129 0.000 0.945 39 R CB 1.548 31.864 30.300 0.027 0.000 1.219 39 R HN 0.903 nan 8.270 nan 0.000 0.434 40 I N 4.498 124.891 120.570 -0.295 0.000 2.354 40 I HA 0.289 4.457 4.170 -0.003 0.000 0.292 40 I C 0.580 176.343 176.117 -0.591 0.000 0.989 40 I CA -0.758 60.234 61.300 -0.513 0.000 1.188 40 I CB 1.704 39.433 38.000 -0.453 0.000 1.342 40 I HN 0.711 nan 8.210 nan 0.000 0.457 41 H N 4.167 123.080 119.070 -0.263 0.000 2.874 41 H HA 0.337 4.891 4.556 -0.003 0.000 0.264 41 H C 0.685 175.895 175.328 -0.196 0.000 1.007 41 H CA 0.033 55.968 56.048 -0.188 0.000 1.207 41 H CB 1.603 31.277 29.762 -0.147 0.000 1.487 41 H HN 0.709 nan 8.280 nan 0.000 0.505 42 G N -0.600 108.092 108.800 -0.180 0.000 2.659 42 G HA2 0.494 4.452 3.960 -0.003 0.000 0.296 42 G HA3 0.494 4.452 3.960 -0.003 0.000 0.296 42 G C -0.040 174.331 174.900 -0.882 0.000 1.369 42 G CA -0.096 44.808 45.100 -0.326 0.000 0.937 42 G HN 0.437 nan 8.290 nan 0.000 0.485 43 G N 0.356 108.135 108.800 -1.702 0.000 2.545 43 G HA2 -0.111 3.847 3.960 -0.003 0.000 0.216 43 G HA3 -0.111 3.847 3.960 -0.003 0.000 0.216 43 G C 1.197 175.553 174.900 -0.906 0.000 1.314 43 G CA 0.658 44.257 45.100 -2.502 0.000 0.906 43 G HN 1.372 nan 8.290 nan 0.000 0.563 44 M N -0.124 119.172 119.600 -0.506 0.000 2.144 44 M HA -0.026 4.452 4.480 -0.003 0.000 0.260 44 M C 1.923 178.072 176.300 -0.253 0.000 1.067 44 M CA 3.031 58.171 55.300 -0.267 0.000 1.095 44 M CB -0.206 32.237 32.600 -0.261 0.000 1.365 44 M HN 1.334 nan 8.290 nan 0.000 0.406 45 V N -1.958 117.818 119.914 -0.229 0.000 2.804 45 V HA 0.599 4.717 4.120 -0.003 0.000 0.360 45 V C 0.137 176.140 176.094 -0.151 0.000 1.282 45 V CA -0.579 61.642 62.300 -0.132 0.000 1.274 45 V CB -1.022 30.790 31.823 -0.018 0.000 1.415 45 V HN 0.260 nan 8.190 nan 0.000 0.610 46 A N 0.649 123.327 122.820 -0.237 0.000 2.488 46 A HA 0.613 4.931 4.320 -0.003 0.000 0.249 46 A C 1.583 179.084 177.584 -0.138 0.000 1.083 46 A CA 0.946 52.839 52.037 -0.240 0.000 0.768 46 A CB -0.188 18.645 19.000 -0.278 0.000 1.017 46 A HN 2.108 nan 8.150 nan 0.000 0.496 47 G N 1.586 110.309 108.800 -0.128 0.000 2.307 47 G HA2 -0.217 3.741 3.960 -0.003 0.000 0.210 47 G HA3 -0.217 3.741 3.960 -0.003 0.000 0.210 47 G C 0.596 175.549 174.900 0.088 0.000 1.005 47 G CA 0.222 45.299 45.100 -0.037 0.000 0.634 47 G HN 1.059 nan 8.290 nan 0.000 0.496 48 R N 1.094 121.639 120.500 0.075 0.000 2.570 48 R HA 0.411 4.749 4.340 -0.003 0.000 0.277 48 R C 0.167 176.622 176.300 0.259 0.000 1.039 48 R CA 0.330 56.528 56.100 0.162 0.000 1.065 48 R CB 0.093 30.461 30.300 0.114 0.000 0.964 48 R HN 0.637 nan 8.270 nan 0.000 0.428 49 W N 2.649 123.946 121.300 -0.005 0.000 3.107 49 W HA 0.567 5.225 4.660 -0.003 0.000 0.331 49 W C -2.169 174.338 176.519 -0.021 0.000 1.204 49 W CA -1.041 56.275 57.345 -0.049 0.000 1.184 49 W CB 0.303 29.729 29.460 -0.057 0.000 1.421 49 W HN 0.227 nan 8.180 nan 0.000 0.544 50 V N 2.170 121.972 119.914 -0.187 0.000 2.789 50 V HA 0.693 4.811 4.120 -0.003 0.000 0.311 50 V C 0.007 176.009 176.094 -0.154 0.000 1.073 50 V CA -0.640 61.444 62.300 -0.359 0.000 0.921 50 V CB 1.836 33.186 31.823 -0.788 0.000 1.009 50 V HN 0.715 nan 8.190 nan 0.000 0.426 51 T N -1.327 113.190 114.554 -0.063 0.000 2.916 51 T HA 0.578 4.926 4.350 -0.003 0.000 0.292 51 T C -0.353 174.307 174.700 -0.067 0.000 1.055 51 T CA -0.424 61.679 62.100 0.006 0.000 1.009 51 T CB 1.794 70.754 68.868 0.153 0.000 1.118 51 T HN 0.696 nan 8.240 nan 0.000 0.497 52 D N -0.390 119.972 120.400 -0.064 0.000 2.837 52 D HA -0.148 4.490 4.640 -0.003 0.000 0.230 52 D C 0.078 176.330 176.300 -0.081 0.000 1.152 52 D CA 1.090 55.044 54.000 -0.077 0.000 0.736 52 D CB -0.784 39.989 40.800 -0.045 0.000 1.084 52 D HN 0.821 nan 8.370 nan 0.000 0.429 53 Q N 0.990 120.724 119.800 -0.111 0.000 2.296 53 Q HA 0.158 4.496 4.340 -0.003 0.000 0.262 53 Q C -0.206 175.744 176.000 -0.083 0.000 0.981 53 Q CA -0.007 55.741 55.803 -0.092 0.000 0.905 53 Q CB 0.731 29.381 28.738 -0.148 0.000 1.186 53 Q HN -0.155 nan 8.270 nan 0.000 0.399 54 K N 2.498 122.908 120.400 0.017 0.000 2.298 54 K HA 0.674 4.992 4.320 -0.003 0.000 0.280 54 K C -0.932 175.757 176.600 0.148 0.000 1.032 54 K CA -0.068 56.268 56.287 0.081 0.000 0.958 54 K CB 1.241 33.816 32.500 0.125 0.000 0.978 54 K HN 0.724 nan 8.250 nan 0.000 0.472 55 A N 1.942 124.869 122.820 0.178 0.000 2.572 55 A HA 0.306 4.624 4.320 -0.003 0.000 0.295 55 A C -1.393 176.349 177.584 0.262 0.000 1.072 55 A CA -0.849 51.359 52.037 0.285 0.000 0.691 55 A CB 1.255 20.440 19.000 0.307 0.000 1.291 55 A HN 0.661 nan 8.150 nan 0.000 0.404 56 D N 0.804 121.367 120.400 0.272 0.000 2.295 56 D HA 0.554 5.192 4.640 -0.003 0.000 0.248 56 D C -0.693 175.755 176.300 0.247 0.000 1.154 56 D CA 0.240 54.372 54.000 0.219 0.000 0.857 56 D CB 0.326 41.227 40.800 0.168 0.000 1.117 56 D HN 0.371 nan 8.370 nan 0.000 0.468 57 I N 5.032 125.737 120.570 0.225 0.000 2.439 57 I HA 0.344 4.513 4.170 -0.003 0.000 0.285 57 I C -0.591 175.636 176.117 0.184 0.000 1.021 57 I CA -1.015 60.429 61.300 0.241 0.000 1.091 57 I CB 1.612 39.786 38.000 0.291 0.000 1.242 57 I HN 0.232 nan 8.210 nan 0.000 0.439 58 V N 3.034 123.040 119.914 0.153 0.000 3.078 58 V HA 0.587 4.705 4.120 -0.003 0.000 0.311 58 V C -0.447 175.724 176.094 0.129 0.000 1.138 58 V CA -1.006 61.370 62.300 0.126 0.000 1.007 58 V CB 2.110 33.984 31.823 0.084 0.000 1.045 58 V HN 0.798 nan 8.190 nan 0.000 0.432 59 M N 2.786 122.468 119.600 0.136 0.000 2.146 59 M HA 0.418 4.896 4.480 -0.003 0.000 0.352 59 M C 0.166 176.437 176.300 -0.049 0.000 1.343 59 M CA -0.245 55.085 55.300 0.050 0.000 1.115 59 M CB 0.940 33.600 32.600 0.100 0.000 1.657 59 M HN 0.847 nan 8.290 nan 0.000 0.471 60 L N 2.670 123.812 121.223 -0.134 0.000 2.044 60 L HA 0.075 4.414 4.340 -0.003 0.000 0.205 60 L C 1.195 178.002 176.870 -0.105 0.000 1.075 60 L CA 0.830 55.607 54.840 -0.106 0.000 0.747 60 L CB -0.205 41.779 42.059 -0.125 0.000 0.903 60 L HN 0.752 nan 8.230 nan 0.000 0.435 61 T N -1.937 112.522 114.554 -0.159 0.000 2.749 61 T HA 0.063 4.411 4.350 -0.003 0.000 0.310 61 T C -1.382 173.215 174.700 -0.172 0.000 1.496 61 T CA -0.725 61.302 62.100 -0.122 0.000 1.006 61 T CB 1.486 70.299 68.868 -0.092 0.000 1.457 61 T HN 0.160 nan 8.240 nan 0.000 0.497 62 E N 0.738 120.877 120.200 -0.100 0.000 2.905 62 E HA 0.228 4.576 4.350 -0.003 0.000 0.240 62 E C 1.123 177.649 176.600 -0.124 0.000 0.990 62 E CA 1.501 57.856 56.400 -0.074 0.000 0.954 62 E CB -0.721 28.970 29.700 -0.014 0.000 0.908 62 E HN 1.104 nan 8.360 nan 0.000 0.532 63 G N 4.465 113.143 108.800 -0.203 0.000 2.148 63 G HA2 -0.216 3.742 3.960 -0.003 0.000 0.254 63 G HA3 -0.216 3.742 3.960 -0.003 0.000 0.254 63 G C 0.090 174.657 174.900 -0.555 0.000 0.981 63 G CA 0.197 45.178 45.100 -0.199 0.000 0.670 63 G HN 0.518 nan 8.290 nan 0.000 0.528 64 I N 0.009 120.064 120.570 -0.858 0.000 2.465 64 I HA 0.536 4.704 4.170 -0.003 0.000 0.291 64 I C -0.566 174.998 176.117 -0.921 0.000 1.014 64 I CA -1.002 59.897 61.300 -0.669 0.000 1.093 64 I CB 1.597 39.408 38.000 -0.316 0.000 1.267 64 I HN 0.052 nan 8.210 nan 0.000 0.431 65 Y N 3.989 124.145 120.300 -0.241 0.000 2.425 65 Y HA 0.491 5.039 4.550 -0.003 0.000 0.344 65 Y C -0.028 175.746 175.900 -0.210 0.000 0.969 65 Y CA -0.879 57.006 58.100 -0.358 0.000 1.052 65 Y CB 2.238 40.119 38.460 -0.965 0.000 1.215 65 Y HN 0.419 nan 8.280 nan 0.000 0.451 66 K N 3.387 123.792 120.400 0.010 0.000 2.292 66 K HA 0.747 5.065 4.320 -0.003 0.000 0.257 66 K C -1.878 174.798 176.600 0.127 0.000 0.940 66 K CA -0.603 55.707 56.287 0.038 0.000 0.811 66 K CB 1.015 33.516 32.500 0.002 0.000 1.120 66 K HN 0.701 nan 8.250 nan 0.000 0.428 67 I N 2.277 122.959 120.570 0.187 0.000 2.465 67 I HA 0.260 4.428 4.170 -0.003 0.000 0.291 67 I C -0.821 175.481 176.117 0.309 0.000 1.014 67 I CA -0.294 61.216 61.300 0.350 0.000 1.093 67 I CB 2.248 40.607 38.000 0.600 0.000 1.267 67 I HN 0.438 nan 8.210 nan 0.000 0.431 68 S N 5.263 121.163 115.700 0.334 0.000 2.561 68 S HA 0.746 5.214 4.470 -0.003 0.000 0.303 68 S C -1.405 173.443 174.600 0.413 0.000 1.110 68 S CA -0.702 57.631 58.200 0.222 0.000 1.034 68 S CB 1.002 64.279 63.200 0.127 0.000 1.010 68 S HN 0.649 nan 8.310 nan 0.000 0.482 69 W N 0.704 122.081 121.300 0.128 0.000 3.118 69 W HA 0.770 5.428 4.660 -0.003 0.000 0.328 69 W C -1.180 175.408 176.519 0.115 0.000 1.239 69 W CA -0.752 56.674 57.345 0.135 0.000 1.176 69 W CB 0.832 30.402 29.460 0.183 0.000 1.433 69 W HN 0.465 nan 8.180 nan 0.000 0.562 70 T N 1.595 116.338 114.554 0.315 0.000 2.856 70 T HA 0.576 4.924 4.350 -0.003 0.000 0.283 70 T C -0.881 174.033 174.700 0.356 0.000 1.008 70 T CA -0.361 61.862 62.100 0.204 0.000 0.997 70 T CB 1.390 70.332 68.868 0.124 0.000 0.992 70 T HN 0.639 nan 8.240 nan 0.000 0.454 71 S N 2.906 118.786 115.700 0.301 0.000 2.638 71 S HA 0.540 5.008 4.470 -0.003 0.000 0.298 71 S C -1.685 173.065 174.600 0.250 0.000 1.111 71 S CA -1.822 56.588 58.200 0.351 0.000 1.027 71 S CB 1.148 64.575 63.200 0.378 0.000 1.064 71 S HN 0.564 nan 8.310 nan 0.000 0.525 72 P HA -0.071 nan 4.420 nan 0.000 0.221 72 P C 1.206 178.656 177.300 0.250 0.000 1.145 72 P CA 1.257 64.470 63.100 0.188 0.000 0.795 72 P CB -0.219 31.567 31.700 0.143 0.000 0.775 73 T N -5.729 109.007 114.554 0.302 0.000 3.055 73 T HA 0.227 4.575 4.350 -0.003 0.000 0.265 73 T C 1.659 176.613 174.700 0.424 0.000 1.111 73 T CA 0.822 63.181 62.100 0.432 0.000 1.118 73 T CB -0.672 68.369 68.868 0.288 0.000 0.909 73 T HN 0.229 nan 8.240 nan 0.000 0.501 74 G N 0.636 109.600 108.800 0.275 0.000 2.179 74 G HA2 -0.210 3.748 3.960 -0.003 0.000 0.220 74 G HA3 -0.210 3.748 3.960 -0.003 0.000 0.220 74 G C 0.199 175.171 174.900 0.121 0.000 0.990 74 G CA -0.025 45.198 45.100 0.205 0.000 0.646 74 G HN 0.673 nan 8.290 nan 0.000 0.517 75 T N 2.374 116.994 114.554 0.110 0.000 2.851 75 T HA 0.473 4.821 4.350 -0.003 0.000 0.298 75 T C -0.422 174.259 174.700 -0.032 0.000 0.977 75 T CA 0.158 62.261 62.100 0.006 0.000 1.126 75 T CB 1.264 70.121 68.868 -0.019 0.000 0.916 75 T HN 0.214 nan 8.240 nan 0.000 0.529 76 D N 2.350 122.713 120.400 -0.061 0.000 2.217 76 D HA 0.503 5.141 4.640 -0.003 0.000 0.243 76 D C -0.584 175.608 176.300 -0.179 0.000 1.054 76 D CA -0.265 53.688 54.000 -0.078 0.000 0.838 76 D CB 1.877 42.657 40.800 -0.034 0.000 1.162 76 D HN 0.173 nan 8.370 nan 0.000 0.472 77 V N 0.889 120.492 119.914 -0.518 0.000 2.588 77 V HA 0.726 4.844 4.120 -0.003 0.000 0.304 77 V C -0.367 175.379 176.094 -0.581 0.000 1.042 77 V CA -0.909 60.925 62.300 -0.776 0.000 0.877 77 V CB 1.822 32.695 31.823 -1.584 0.000 0.996 77 V HN 0.686 nan 8.190 nan 0.000 0.425 78 A N 5.912 128.516 122.820 -0.360 0.000 2.340 78 A HA 0.843 5.162 4.320 -0.003 0.000 0.297 78 A C -1.028 176.419 177.584 -0.229 0.000 1.195 78 A CA -0.369 51.546 52.037 -0.202 0.000 0.769 78 A CB 0.652 19.616 19.000 -0.060 0.000 1.163 78 A HN 0.785 nan 8.150 nan 0.000 0.472 79 L N 2.088 123.204 121.223 -0.179 0.000 2.307 79 L HA 0.479 4.818 4.340 -0.003 0.000 0.284 79 L C -1.128 175.626 176.870 -0.192 0.000 1.023 79 L CA -0.667 54.022 54.840 -0.252 0.000 0.810 79 L CB 2.040 43.947 42.059 -0.254 0.000 1.231 79 L HN 0.668 nan 8.230 nan 0.000 0.423 80 D N 3.035 123.252 120.400 -0.305 0.000 2.481 80 D HA 0.420 5.058 4.640 -0.003 0.000 0.246 80 D C -0.997 175.084 176.300 -0.365 0.000 1.109 80 D CA -0.098 53.767 54.000 -0.224 0.000 0.845 80 D CB 1.286 41.979 40.800 -0.178 0.000 1.160 80 D HN 0.057 nan 8.370 nan 0.000 0.534 81 F N 1.674 121.448 119.950 -0.294 0.000 2.408 81 F HA 0.441 4.966 4.527 -0.003 0.000 0.344 81 F C 0.370 176.063 175.800 -0.179 0.000 1.112 81 F CA -0.762 57.060 58.000 -0.297 0.000 1.096 81 F CB 1.243 40.053 39.000 -0.317 0.000 1.129 81 F HN 0.143 nan 8.300 nan 0.000 0.486 82 M N 5.965 125.564 119.600 -0.003 0.000 2.634 82 M HA 0.243 4.721 4.480 -0.003 0.000 0.211 82 M C -1.906 174.416 176.300 0.036 0.000 1.019 82 M CA -1.417 53.884 55.300 0.001 0.000 0.834 82 M CB 0.851 33.441 32.600 -0.017 0.000 1.376 82 M HN 0.162 nan 8.290 nan 0.000 0.465 83 P HA -0.094 nan 4.420 nan 0.000 0.221 83 P C 0.418 177.770 177.300 0.086 0.000 1.150 83 P CA 1.305 64.396 63.100 -0.014 0.000 0.800 83 P CB 0.139 31.516 31.700 -0.539 0.000 0.787 84 N N 0.199 118.983 118.700 0.141 0.000 2.573 84 N HA -0.085 4.653 4.740 -0.003 0.000 0.187 84 N C 1.231 176.812 175.510 0.119 0.000 1.107 84 N CA 0.818 53.984 53.050 0.194 0.000 0.918 84 N CB -0.107 38.497 38.487 0.194 0.000 0.966 84 N HN 0.439 nan 8.380 nan 0.000 0.448 85 E N 0.165 120.414 120.200 0.082 0.000 2.526 85 E HA 0.130 4.479 4.350 -0.003 0.000 0.208 85 E C -0.325 176.307 176.600 0.054 0.000 0.997 85 E CA -0.125 56.306 56.400 0.052 0.000 0.961 85 E CB 0.416 30.128 29.700 0.020 0.000 1.030 85 E HN 0.084 nan 8.360 nan 0.000 0.483 86 K N 1.315 121.765 120.400 0.084 0.000 3.069 86 K HA -0.175 4.143 4.320 -0.003 0.000 0.267 86 K C -0.596 176.035 176.600 0.052 0.000 1.082 86 K CA 0.771 57.116 56.287 0.098 0.000 0.782 86 K CB -0.711 31.849 32.500 0.100 0.000 1.230 86 K HN -0.034 nan 8.250 nan 0.000 0.488 87 K N 0.494 120.903 120.400 0.014 0.000 2.375 87 K HA 0.613 4.931 4.320 -0.003 0.000 0.249 87 K C -0.594 175.935 176.600 -0.119 0.000 0.942 87 K CA -0.815 55.457 56.287 -0.025 0.000 0.806 87 K CB 2.404 34.905 32.500 0.002 0.000 1.227 87 K HN 0.177 nan 8.250 nan 0.000 0.430 88 L N 0.578 121.677 121.223 -0.206 0.000 2.415 88 L HA 0.513 4.851 4.340 -0.003 0.000 0.256 88 L C -1.497 175.215 176.870 -0.263 0.000 1.010 88 L CA -0.647 53.904 54.840 -0.481 0.000 0.826 88 L CB 2.445 43.856 42.059 -1.079 0.000 1.405 88 L HN 0.676 nan 8.230 nan 0.000 0.410 89 H N 1.832 120.625 119.070 -0.461 0.000 2.689 89 H HA 0.626 5.180 4.556 -0.003 0.000 0.346 89 H C -1.366 173.690 175.328 -0.453 0.000 1.037 89 H CA -0.099 55.661 56.048 -0.480 0.000 1.234 89 H CB 2.125 31.477 29.762 -0.683 0.000 1.572 89 H HN 0.873 nan 8.280 nan 0.000 0.524 90 G N 2.528 111.015 108.800 -0.522 0.000 2.513 90 G HA2 0.421 4.379 3.960 -0.003 0.000 0.317 90 G HA3 0.421 4.379 3.960 -0.003 0.000 0.317 90 G C -1.017 173.544 174.900 -0.564 0.000 1.277 90 G CA -0.519 44.337 45.100 -0.408 0.000 0.955 90 G HN 0.512 nan 8.290 nan 0.000 0.484 91 T N 2.320 116.601 114.554 -0.454 0.000 2.770 91 T HA 0.492 4.840 4.350 -0.003 0.000 0.283 91 T C 0.076 174.316 174.700 -0.767 0.000 0.988 91 T CA -0.057 61.676 62.100 -0.612 0.000 0.957 91 T CB 0.844 69.378 68.868 -0.555 0.000 0.930 91 T HN 0.364 nan 8.240 nan 0.000 0.443 92 I N 3.059 123.126 120.570 -0.838 0.000 2.354 92 I HA 0.448 4.616 4.170 -0.003 0.000 0.292 92 I C -0.848 174.715 176.117 -0.923 0.000 0.989 92 I CA -0.893 59.891 61.300 -0.860 0.000 1.188 92 I CB 1.176 38.635 38.000 -0.901 0.000 1.342 92 I HN 0.536 nan 8.210 nan 0.000 0.457 93 F N 5.878 125.529 119.950 -0.498 0.000 2.291 93 F HA 0.435 4.960 4.527 -0.003 0.000 0.368 93 F C -0.254 175.361 175.800 -0.308 0.000 1.085 93 F CA -0.540 57.278 58.000 -0.304 0.000 1.165 93 F CB 0.194 39.085 39.000 -0.182 0.000 1.429 93 F HN 0.207 nan 8.300 nan 0.000 0.503 94 F N 3.656 123.614 119.950 0.014 0.000 2.427 94 F HA 0.393 4.919 4.527 -0.003 0.000 0.352 94 F C -1.953 173.801 175.800 -0.077 0.000 1.100 94 F CA -2.785 55.176 58.000 -0.065 0.000 1.191 94 F CB 0.277 39.210 39.000 -0.111 0.000 1.128 94 F HN 0.220 nan 8.300 nan 0.000 0.533 95 P HA 0.016 nan 4.420 nan 0.000 0.269 95 P C 0.502 177.764 177.300 -0.063 0.000 1.209 95 P CA -0.263 62.815 63.100 -0.037 0.000 0.776 95 P CB 0.796 32.474 31.700 -0.037 0.000 0.876 96 K N 4.347 124.753 120.400 0.010 0.000 2.107 96 K HA -0.190 4.128 4.320 -0.003 0.000 0.211 96 K C 1.641 178.250 176.600 0.017 0.000 1.049 96 K CA 2.138 58.443 56.287 0.031 0.000 0.927 96 K CB -1.023 31.525 32.500 0.080 0.000 0.714 96 K HN 0.682 nan 8.250 nan 0.000 0.452 97 W N -0.095 121.214 121.300 0.015 0.000 2.374 97 W HA -0.101 4.557 4.660 -0.003 0.000 0.288 97 W C 1.281 177.786 176.519 -0.024 0.000 1.218 97 W CA 0.886 58.236 57.345 0.009 0.000 1.245 97 W CB -0.797 28.778 29.460 0.192 0.000 1.126 97 W HN -0.083 nan 8.180 nan 0.000 0.545 98 V N 1.632 121.088 119.914 -0.763 0.000 2.427 98 V HA -0.278 3.840 4.120 -0.003 0.000 0.248 98 V C 2.622 178.466 176.094 -0.417 0.000 1.051 98 V CA 2.429 64.282 62.300 -0.746 0.000 1.048 98 V CB -0.970 30.437 31.823 -0.694 0.000 0.666 98 V HN 0.196 nan 8.190 nan 0.000 0.456 99 E N 0.103 120.103 120.200 -0.334 0.000 2.110 99 E HA -0.286 4.062 4.350 -0.003 0.000 0.193 99 E C 2.171 178.636 176.600 -0.224 0.000 0.988 99 E CA 1.561 57.797 56.400 -0.273 0.000 0.804 99 E CB 0.129 29.721 29.700 -0.181 0.000 0.745 99 E HN 0.661 nan 8.360 nan 0.000 0.458 100 E N -0.524 119.527 120.200 -0.249 0.000 2.122 100 E HA -0.065 4.283 4.350 -0.003 0.000 0.190 100 E C 0.098 176.393 176.600 -0.509 0.000 0.977 100 E CA 0.781 56.952 56.400 -0.382 0.000 0.820 100 E CB 0.336 29.755 29.700 -0.467 0.000 0.770 100 E HN 0.250 nan 8.360 nan 0.000 0.462 101 H N -0.397 118.635 119.070 -0.063 0.000 2.336 101 H HA 0.192 4.746 4.556 -0.003 0.000 0.230 101 H C -2.021 173.280 175.328 -0.046 0.000 1.426 101 H CA -1.696 54.325 56.048 -0.046 0.000 1.359 101 H CB 0.956 30.688 29.762 -0.049 0.000 1.555 101 H HN 0.219 nan 8.280 nan 0.000 0.512 102 P HA -0.183 nan 4.420 nan 0.000 0.217 102 P C 1.480 178.767 177.300 -0.022 0.000 1.150 102 P CA 1.198 64.238 63.100 -0.100 0.000 0.832 102 P CB 0.459 32.068 31.700 -0.151 0.000 0.787 103 E N 0.667 120.874 120.200 0.012 0.000 2.409 103 E HA -0.126 4.222 4.350 -0.003 0.000 0.198 103 E C 1.985 178.613 176.600 0.046 0.000 1.024 103 E CA 0.639 57.050 56.400 0.019 0.000 0.861 103 E CB -1.294 28.413 29.700 0.012 0.000 0.788 103 E HN 0.334 nan 8.360 nan 0.000 0.521 104 I N 2.050 122.684 120.570 0.108 0.000 2.315 104 I HA -0.203 3.965 4.170 -0.003 0.000 0.248 104 I C 2.576 178.779 176.117 0.143 0.000 1.117 104 I CA 1.810 63.200 61.300 0.151 0.000 1.404 104 I CB -0.418 37.776 38.000 0.323 0.000 1.071 104 I HN 0.231 nan 8.210 nan 0.000 0.419 105 T N -1.669 112.970 114.554 0.140 0.000 3.081 105 T HA 0.097 4.445 4.350 -0.003 0.000 0.255 105 T C 0.785 175.530 174.700 0.075 0.000 1.113 105 T CA 0.041 62.212 62.100 0.118 0.000 1.082 105 T CB -0.409 68.506 68.868 0.079 0.000 0.939 105 T HN 0.007 nan 8.240 nan 0.000 0.506 106 V N 2.405 122.347 119.914 0.046 0.000 2.326 106 V HA 0.550 4.668 4.120 -0.003 0.000 0.249 106 V C 0.376 176.504 176.094 0.056 0.000 1.114 106 V CA 0.022 62.349 62.300 0.045 0.000 1.028 106 V CB -0.693 31.138 31.823 0.014 0.000 1.170 106 V HN 0.675 nan 8.190 nan 0.000 0.494 107 T N 2.929 117.540 114.554 0.095 0.000 2.652 107 T HA 0.250 4.598 4.350 -0.003 0.000 0.303 107 T C -1.823 172.947 174.700 0.117 0.000 1.738 107 T CA -0.508 61.662 62.100 0.116 0.000 0.969 107 T CB 0.828 69.680 68.868 -0.026 0.000 1.778 107 T HN 0.299 nan 8.240 nan 0.000 0.494 108 Y N 2.896 123.135 120.300 -0.101 0.000 2.584 108 Y HA 0.323 4.871 4.550 -0.003 0.000 0.351 108 Y C 1.571 177.313 175.900 -0.264 0.000 1.030 108 Y CA -0.324 57.410 58.100 -0.610 0.000 1.332 108 Y CB 0.666 38.733 38.460 -0.655 0.000 1.148 108 Y HN 0.782 nan 8.280 nan 0.000 0.528 109 Q N 3.620 123.212 119.800 -0.347 0.000 2.096 109 Q HA -0.262 4.076 4.340 -0.003 0.000 0.204 109 Q C 1.090 176.824 176.000 -0.443 0.000 0.982 109 Q CA 2.245 57.894 55.803 -0.257 0.000 0.850 109 Q CB 0.183 28.818 28.738 -0.172 0.000 0.901 109 Q HN 0.800 nan 8.270 nan 0.000 0.422 110 N N 0.442 118.577 118.700 -0.942 0.000 2.348 110 N HA -0.159 4.580 4.740 -0.003 0.000 0.185 110 N C 0.711 175.862 175.510 -0.599 0.000 1.019 110 N CA 1.420 53.980 53.050 -0.816 0.000 0.880 110 N CB 0.039 37.890 38.487 -1.060 0.000 0.965 110 N HN 0.389 nan 8.380 nan 0.000 0.437 111 E N -1.000 118.819 120.200 -0.636 0.000 2.474 111 E HA 0.060 4.408 4.350 -0.003 0.000 0.194 111 E C -0.006 176.191 176.600 -0.671 0.000 1.041 111 E CA 0.345 56.423 56.400 -0.537 0.000 0.874 111 E CB 0.308 29.724 29.700 -0.473 0.000 0.914 111 E HN 0.527 nan 8.360 nan 0.000 0.498 112 H N -0.142 118.833 119.070 -0.157 0.000 2.651 112 H HA 0.148 4.702 4.556 -0.003 0.000 0.241 112 H C 1.125 176.420 175.328 -0.056 0.000 1.225 112 H CA -0.255 55.747 56.048 -0.076 0.000 0.942 112 H CB 0.655 30.394 29.762 -0.038 0.000 1.996 112 H HN 0.083 nan 8.280 nan 0.000 0.600 113 I N 0.795 121.351 120.570 -0.024 0.000 2.163 113 I HA -0.249 3.919 4.170 -0.003 0.000 0.243 113 I C 1.718 177.849 176.117 0.023 0.000 1.085 113 I CA 1.325 62.622 61.300 -0.006 0.000 1.347 113 I CB -0.387 37.587 38.000 -0.043 0.000 1.044 113 I HN 0.207 nan 8.210 nan 0.000 0.408 114 D N 0.489 120.894 120.400 0.008 0.000 2.144 114 D HA -0.175 4.463 4.640 -0.003 0.000 0.199 114 D C 2.160 178.468 176.300 0.012 0.000 0.984 114 D CA 0.857 54.860 54.000 0.004 0.000 0.834 114 D CB -0.308 40.488 40.800 -0.007 0.000 0.955 114 D HN 0.178 nan 8.370 nan 0.000 0.465 115 L N 0.466 121.716 121.223 0.046 0.000 2.083 115 L HA -0.136 4.202 4.340 -0.003 0.000 0.209 115 L C 2.025 178.920 176.870 0.042 0.000 1.083 115 L CA 1.414 56.281 54.840 0.045 0.000 0.752 115 L CB -0.405 41.707 42.059 0.089 0.000 0.899 115 L HN -0.065 nan 8.230 nan 0.000 0.433 116 M N -0.847 118.813 119.600 0.101 0.000 2.077 116 M HA -0.165 4.313 4.480 -0.003 0.000 0.261 116 M C 2.169 178.529 176.300 0.100 0.000 1.070 116 M CA 1.556 56.962 55.300 0.177 0.000 1.125 116 M CB -1.332 31.398 32.600 0.216 0.000 1.339 116 M HN 0.316 nan 8.290 nan 0.000 0.409 117 E N 0.045 120.279 120.200 0.057 0.000 2.118 117 E HA -0.225 4.123 4.350 -0.003 0.000 0.195 117 E C 2.120 178.683 176.600 -0.062 0.000 0.992 117 E CA 1.098 57.509 56.400 0.018 0.000 0.804 117 E CB -0.175 29.535 29.700 0.016 0.000 0.741 117 E HN 0.609 nan 8.360 nan 0.000 0.458 118 Q N -0.013 119.729 119.800 -0.096 0.000 2.172 118 Q HA -0.062 4.276 4.340 -0.003 0.000 0.200 118 Q C 2.232 178.037 176.000 -0.324 0.000 0.964 118 Q CA 1.098 56.799 55.803 -0.170 0.000 0.855 118 Q CB 0.200 28.856 28.738 -0.138 0.000 0.918 118 Q HN 0.085 nan 8.270 nan 0.000 0.444 119 S N 0.738 116.205 115.700 -0.390 0.000 2.387 119 S HA -0.117 4.351 4.470 -0.003 0.000 0.226 119 S C 1.753 175.740 174.600 -1.022 0.000 1.026 119 S CA 1.023 58.781 58.200 -0.736 0.000 0.972 119 S CB -0.140 62.568 63.200 -0.819 0.000 0.814 119 S HN 0.422 nan 8.310 nan 0.000 0.477 120 R N 1.372 121.488 120.500 -0.639 0.000 2.189 120 R HA 0.048 4.386 4.340 -0.003 0.000 0.223 120 R C 1.323 177.496 176.300 -0.212 0.000 1.092 120 R CA 1.164 57.086 56.100 -0.296 0.000 0.989 120 R CB -0.268 30.140 30.300 0.179 0.000 0.876 120 R HN 0.260 nan 8.270 nan 0.000 0.457 121 E N 1.256 121.307 120.200 -0.249 0.000 2.166 121 E HA -0.056 4.292 4.350 -0.003 0.000 0.192 121 E C 1.571 178.020 176.600 -0.252 0.000 0.967 121 E CA 0.693 56.983 56.400 -0.183 0.000 0.840 121 E CB 0.060 29.674 29.700 -0.143 0.000 0.795 121 E HN 0.408 nan 8.360 nan 0.000 0.470 122 K N -0.177 119.951 120.400 -0.453 0.000 2.116 122 K HA -0.037 4.281 4.320 -0.003 0.000 0.203 122 K C 0.238 176.510 176.600 -0.546 0.000 1.052 122 K CA 0.608 56.548 56.287 -0.580 0.000 0.952 122 K CB 0.235 32.203 32.500 -0.887 0.000 0.729 122 K HN -0.090 nan 8.250 nan 0.000 0.446 123 Y N 0.019 120.192 120.300 -0.211 0.000 2.593 123 Y HA 0.488 5.036 4.550 -0.003 0.000 0.330 123 Y C 0.254 176.169 175.900 0.026 0.000 1.223 123 Y CA -1.420 56.645 58.100 -0.059 0.000 1.350 123 Y CB 0.289 38.759 38.460 0.017 0.000 1.499 123 Y HN -0.088 nan 8.280 nan 0.000 0.554 124 A N -0.070 122.952 122.820 0.337 0.000 2.354 124 A HA 0.407 4.725 4.320 -0.003 0.000 0.269 124 A C 0.597 178.315 177.584 0.222 0.000 1.109 124 A CA -0.049 52.124 52.037 0.226 0.000 0.800 124 A CB -0.081 19.035 19.000 0.193 0.000 1.045 124 A HN 0.843 nan 8.150 nan 0.000 0.489 125 T N 0.916 115.488 114.554 0.030 0.000 3.010 125 T HA 0.149 4.498 4.350 -0.003 0.000 0.252 125 T C -0.253 174.165 174.700 -0.469 0.000 1.047 125 T CA 1.317 63.247 62.100 -0.283 0.000 1.140 125 T CB -0.225 68.231 68.868 -0.688 0.000 0.885 125 T HN 0.578 nan 8.240 nan 0.000 0.464 126 Y N 1.312 121.690 120.300 0.131 0.000 2.524 126 Y HA 0.524 5.072 4.550 -0.003 0.000 0.344 126 Y C -2.379 173.570 175.900 0.081 0.000 1.012 126 Y CA -3.323 54.833 58.100 0.094 0.000 1.068 126 Y CB 0.618 39.120 38.460 0.071 0.000 1.249 126 Y HN -0.122 nan 8.280 nan 0.000 0.468 127 P HA 0.159 nan 4.420 nan 0.000 0.275 127 P C -0.946 176.461 177.300 0.179 0.000 1.228 127 P CA -0.588 62.648 63.100 0.226 0.000 0.786 127 P CB 1.030 32.812 31.700 0.137 0.000 0.927 128 K N 1.599 122.128 120.400 0.216 0.000 2.270 128 K HA 0.209 4.527 4.320 -0.003 0.000 0.276 128 K C 0.005 176.692 176.600 0.146 0.000 1.023 128 K CA -0.683 55.706 56.287 0.170 0.000 0.955 128 K CB 0.480 33.111 32.500 0.219 0.000 0.975 128 K HN 0.421 nan 8.250 nan 0.000 0.471 129 L N 3.425 124.737 121.223 0.148 0.000 2.259 129 L HA 0.163 4.501 4.340 -0.003 0.000 0.288 129 L C -0.972 175.996 176.870 0.163 0.000 1.051 129 L CA -0.406 54.518 54.840 0.140 0.000 0.824 129 L CB 0.946 43.074 42.059 0.115 0.000 1.206 129 L HN 0.221 nan 8.230 nan 0.000 0.429 130 V N 6.039 125.989 119.914 0.061 0.000 2.383 130 V HA 0.344 4.462 4.120 -0.003 0.000 0.275 130 V C -0.073 175.935 176.094 -0.143 0.000 1.036 130 V CA -0.615 61.628 62.300 -0.095 0.000 0.889 130 V CB 1.416 33.194 31.823 -0.074 0.000 0.985 130 V HN 0.481 nan 8.190 nan 0.000 0.459 131 V N 7.692 127.457 119.914 -0.250 0.000 2.257 131 V HA 0.299 4.417 4.120 -0.003 0.000 0.269 131 V C -2.166 173.664 176.094 -0.440 0.000 1.040 131 V CA -1.543 60.601 62.300 -0.260 0.000 0.813 131 V CB 1.398 33.135 31.823 -0.144 0.000 1.065 131 V HN 0.764 nan 8.190 nan 0.000 0.457 132 P HA 0.417 nan 4.420 nan 0.000 0.260 132 P C -0.401 176.617 177.300 -0.469 0.000 1.651 132 P CA 0.173 63.065 63.100 -0.345 0.000 1.139 132 P CB 0.671 32.273 31.700 -0.164 0.000 1.756 133 E N 1.621 121.340 120.200 -0.803 0.000 2.356 133 E HA 0.456 4.804 4.350 -0.003 0.000 0.275 133 E C -0.718 175.484 176.600 -0.664 0.000 0.904 133 E CA -0.813 55.232 56.400 -0.591 0.000 0.757 133 E CB 1.305 30.815 29.700 -0.317 0.000 1.232 133 E HN 0.094 nan 8.360 nan 0.000 0.442 134 F N 1.368 121.193 119.950 -0.208 0.000 2.496 134 F HA 0.456 4.981 4.527 -0.003 0.000 0.344 134 F C 0.725 176.508 175.800 -0.028 0.000 1.155 134 F CA 0.220 58.166 58.000 -0.091 0.000 1.302 134 F CB 0.817 39.811 39.000 -0.010 0.000 1.159 134 F HN 0.380 nan 8.300 nan 0.000 0.595 135 A N 2.294 125.141 122.820 0.045 0.000 2.423 135 A HA 0.583 4.901 4.320 -0.003 0.000 0.304 135 A C -0.981 176.583 177.584 -0.033 0.000 1.104 135 A CA -0.971 51.008 52.037 -0.098 0.000 0.757 135 A CB 1.143 19.836 19.000 -0.512 0.000 1.313 135 A HN 0.691 nan 8.150 nan 0.000 0.423 136 N N 1.120 119.834 118.700 0.023 0.000 2.419 136 N HA 0.377 5.116 4.740 -0.003 0.000 0.277 136 N C -0.990 174.587 175.510 0.113 0.000 1.006 136 N CA -0.112 52.968 53.050 0.050 0.000 0.923 136 N CB 1.518 40.038 38.487 0.055 0.000 1.140 136 N HN 0.558 nan 8.380 nan 0.000 0.488 137 I N 1.702 122.349 120.570 0.129 0.000 2.337 137 I HA 0.030 4.198 4.170 -0.003 0.000 0.291 137 I C 1.632 177.882 176.117 0.221 0.000 1.046 137 I CA 0.009 61.454 61.300 0.243 0.000 1.324 137 I CB 0.798 38.967 38.000 0.282 0.000 1.409 137 I HN 0.577 nan 8.210 nan 0.000 0.494 138 T N 2.521 117.222 114.554 0.244 0.000 3.023 138 T HA 0.117 4.465 4.350 -0.003 0.000 0.253 138 T C -0.154 174.699 174.700 0.256 0.000 1.038 138 T CA 0.001 62.219 62.100 0.196 0.000 0.962 138 T CB 0.008 68.963 68.868 0.145 0.000 1.018 138 T HN 0.457 nan 8.240 nan 0.000 0.521 139 Y N 0.633 121.017 120.300 0.140 0.000 2.442 139 Y HA 0.625 5.173 4.550 -0.003 0.000 0.330 139 Y C -1.987 173.970 175.900 0.095 0.000 1.100 139 Y CA -1.572 56.578 58.100 0.084 0.000 1.034 139 Y CB 1.863 40.326 38.460 0.005 0.000 1.285 139 Y HN 0.049 nan 8.280 nan 0.000 0.440 140 M N 5.630 124.817 119.600 -0.688 0.000 2.124 140 M HA 0.489 4.967 4.480 -0.003 0.000 0.280 140 M C -0.401 175.370 176.300 -0.883 0.000 0.954 140 M CA -0.628 54.279 55.300 -0.654 0.000 0.958 140 M CB 1.942 34.411 32.600 -0.219 0.000 1.611 140 M HN 0.903 nan 8.290 nan 0.000 0.449 141 G N 0.817 109.138 108.800 -0.798 0.000 2.415 141 G HA2 0.369 4.327 3.960 -0.003 0.000 0.327 141 G HA3 0.369 4.327 3.960 -0.003 0.000 0.327 141 G C -1.043 173.633 174.900 -0.374 0.000 1.182 141 G CA -0.276 44.606 45.100 -0.363 0.000 0.924 141 G HN 0.630 nan 8.290 nan 0.000 0.470 142 D N 2.115 122.311 120.400 -0.339 0.000 2.558 142 D HA 0.338 4.976 4.640 -0.003 0.000 0.221 142 D C 1.367 177.259 176.300 -0.681 0.000 1.143 142 D CA -0.130 53.638 54.000 -0.387 0.000 1.010 142 D CB 0.704 41.365 40.800 -0.231 0.000 1.068 142 D HN 0.301 nan 8.370 nan 0.000 0.511 143 A N 2.261 124.520 122.820 -0.935 0.000 2.123 143 A HA 0.458 4.776 4.320 -0.003 0.000 0.214 143 A C 1.313 178.545 177.584 -0.587 0.000 1.152 143 A CA 0.651 51.893 52.037 -1.326 0.000 0.728 143 A CB -0.521 17.691 19.000 -1.314 0.000 0.814 143 A HN 0.803 nan 8.150 nan 0.000 0.464 144 G N -0.828 107.773 108.800 -0.332 0.000 2.755 144 G HA2 -0.158 3.800 3.960 -0.003 0.000 0.686 144 G HA3 -0.158 3.800 3.960 -0.003 0.000 0.686 144 G C -0.510 174.364 174.900 -0.042 0.000 1.427 144 G CA -0.262 44.741 45.100 -0.161 0.000 0.873 144 G HN 0.625 nan 8.290 nan 0.000 0.580 145 Q N 0.662 120.441 119.800 -0.034 0.000 2.394 145 Q HA 0.279 4.617 4.340 -0.003 0.000 0.248 145 Q C 0.989 177.006 176.000 0.029 0.000 0.992 145 Q CA 0.081 55.870 55.803 -0.024 0.000 0.888 145 Q CB 0.287 28.989 28.738 -0.060 0.000 1.257 145 Q HN 0.716 nan 8.270 nan 0.000 0.462 146 N N 1.576 120.291 118.700 0.025 0.000 2.727 146 N HA -0.196 4.542 4.740 -0.003 0.000 0.249 146 N C -1.055 174.520 175.510 0.108 0.000 1.048 146 N CA 0.559 53.637 53.050 0.047 0.000 0.714 146 N CB -1.125 37.368 38.487 0.010 0.000 0.959 146 N HN 0.549 nan 8.380 nan 0.000 0.544 147 N N 1.463 120.273 118.700 0.185 0.000 2.500 147 N HA 0.093 4.831 4.740 -0.003 0.000 0.236 147 N C 0.825 176.411 175.510 0.127 0.000 1.022 147 N CA -0.159 52.958 53.050 0.111 0.000 0.935 147 N CB 0.704 39.162 38.487 -0.049 0.000 1.147 147 N HN 0.017 nan 8.380 nan 0.000 0.512 148 E N 1.897 122.176 120.200 0.132 0.000 2.418 148 E HA -0.080 4.268 4.350 -0.003 0.000 0.197 148 E C 0.210 176.891 176.600 0.135 0.000 1.026 148 E CA 0.552 57.030 56.400 0.129 0.000 0.862 148 E CB 0.295 30.056 29.700 0.103 0.000 0.799 148 E HN 0.594 nan 8.360 nan 0.000 0.518 149 D N -0.058 120.437 120.400 0.159 0.000 2.194 149 D HA -0.064 4.574 4.640 -0.003 0.000 0.204 149 D C 1.935 178.390 176.300 0.259 0.000 0.964 149 D CA 0.278 54.408 54.000 0.216 0.000 0.846 149 D CB 0.208 41.201 40.800 0.321 0.000 0.962 149 D HN -0.076 nan 8.370 nan 0.000 0.490 150 V N 0.997 120.975 119.914 0.107 0.000 2.220 150 V HA -0.208 3.910 4.120 -0.003 0.000 0.250 150 V C 1.170 177.283 176.094 0.031 0.000 1.056 150 V CA 1.118 63.388 62.300 -0.051 0.000 1.016 150 V CB -0.235 31.093 31.823 -0.824 0.000 0.639 150 V HN 0.230 nan 8.190 nan 0.000 0.446 151 I N 0.993 121.588 120.570 0.041 0.000 2.557 151 I HA 0.265 4.433 4.170 -0.003 0.000 0.277 151 I C 0.463 176.687 176.117 0.178 0.000 1.106 151 I CA 0.480 61.845 61.300 0.108 0.000 1.180 151 I CB 0.532 38.651 38.000 0.199 0.000 1.392 151 I HN 0.401 nan 8.210 nan 0.000 0.506 152 S N 3.101 118.839 115.700 0.064 0.000 2.900 152 S HA 0.326 4.795 4.470 -0.003 0.000 0.253 152 S C 0.071 174.580 174.600 -0.151 0.000 1.029 152 S CA -0.511 57.741 58.200 0.087 0.000 1.096 152 S CB 0.355 63.616 63.200 0.102 0.000 1.067 152 S HN 0.703 nan 8.310 nan 0.000 0.610 153 E N 0.134 119.953 120.200 -0.635 0.000 2.423 153 E HA 0.714 5.062 4.350 -0.003 0.000 0.280 153 E C -0.817 174.799 176.600 -1.641 0.000 1.030 153 E CA -1.378 54.499 56.400 -0.873 0.000 0.812 153 E CB 0.980 30.492 29.700 -0.313 0.000 1.313 153 E HN 0.154 nan 8.360 nan 0.000 0.456 154 A N 2.035 124.081 122.820 -1.291 0.000 2.498 154 A HA 0.372 4.690 4.320 -0.003 0.000 0.239 154 A C -1.999 175.255 177.584 -0.550 0.000 1.068 154 A CA -0.832 50.562 52.037 -1.072 0.000 0.766 154 A CB -0.513 18.314 19.000 -0.289 0.000 1.003 154 A HN 0.510 nan 8.150 nan 0.000 0.497 155 P HA 0.282 nan 4.420 nan 0.000 0.271 155 P C -1.137 176.127 177.300 -0.059 0.000 1.218 155 P CA 0.521 63.469 63.100 -0.254 0.000 0.780 155 P CB 0.268 31.779 31.700 -0.316 0.000 0.901 156 Y N -0.971 119.293 120.300 -0.061 0.000 2.602 156 Y HA 0.491 5.039 4.550 -0.003 0.000 0.342 156 Y C 1.754 177.645 175.900 -0.014 0.000 1.029 156 Y CA -1.356 56.718 58.100 -0.043 0.000 1.080 156 Y CB 0.732 39.161 38.460 -0.052 0.000 1.284 156 Y HN 0.265 nan 8.280 nan 0.000 0.485 157 K N 0.035 120.502 120.400 0.113 0.000 2.034 157 K HA -0.207 4.111 4.320 -0.003 0.000 0.214 157 K C 0.865 177.429 176.600 -0.061 0.000 1.051 157 K CA 2.357 58.659 56.287 0.025 0.000 0.931 157 K CB -0.090 32.445 32.500 0.058 0.000 0.715 157 K HN 0.851 nan 8.250 nan 0.000 0.446 158 E N 0.602 120.817 120.200 0.026 0.000 2.476 158 E HA -0.072 4.276 4.350 -0.003 0.000 0.191 158 E C 1.433 177.878 176.600 -0.258 0.000 1.064 158 E CA 0.086 56.464 56.400 -0.037 0.000 0.866 158 E CB 0.037 29.799 29.700 0.104 0.000 0.952 158 E HN 0.489 nan 8.360 nan 0.000 0.492 159 M N 1.163 120.314 119.600 -0.748 0.000 2.065 159 M HA -0.112 4.366 4.480 -0.003 0.000 0.259 159 M C -1.013 174.921 176.300 -0.610 0.000 1.069 159 M CA 1.907 56.616 55.300 -0.985 0.000 1.110 159 M CB -0.782 31.058 32.600 -1.266 0.000 1.328 159 M HN -0.072 nan 8.290 nan 0.000 0.405 160 P HA -0.114 nan 4.420 nan 0.000 0.215 160 P C 0.738 177.833 177.300 -0.342 0.000 1.153 160 P CA 1.349 64.133 63.100 -0.526 0.000 0.853 160 P CB -0.368 30.997 31.700 -0.559 0.000 0.788 161 N N -0.283 118.268 118.700 -0.248 0.000 2.043 161 N HA -0.151 4.587 4.740 -0.003 0.000 0.193 161 N C 1.286 176.719 175.510 -0.128 0.000 1.037 161 N CA 1.472 54.436 53.050 -0.144 0.000 0.851 161 N CB -1.082 37.353 38.487 -0.086 0.000 1.027 161 N HN 0.138 nan 8.380 nan 0.000 0.422 162 D N 0.741 121.069 120.400 -0.121 0.000 2.149 162 D HA -0.100 4.538 4.640 -0.003 0.000 0.198 162 D C 2.099 178.336 176.300 -0.104 0.000 0.990 162 D CA 0.618 54.587 54.000 -0.052 0.000 0.839 162 D CB -0.305 40.538 40.800 0.072 0.000 0.948 162 D HN 0.357 nan 8.370 nan 0.000 0.460 163 I N 0.283 120.691 120.570 -0.270 0.000 2.233 163 I HA -0.179 3.989 4.170 -0.003 0.000 0.243 163 I C 2.559 178.423 176.117 -0.422 0.000 1.093 163 I CA 0.774 61.837 61.300 -0.394 0.000 1.380 163 I CB -0.174 37.450 38.000 -0.626 0.000 1.067 163 I HN -0.124 nan 8.210 nan 0.000 0.413 164 R N 0.842 121.126 120.500 -0.360 0.000 2.105 164 R HA -0.156 4.182 4.340 -0.003 0.000 0.239 164 R C 1.490 177.799 176.300 0.014 0.000 1.135 164 R CA 1.453 57.489 56.100 -0.106 0.000 0.967 164 R CB -0.288 29.985 30.300 -0.046 0.000 0.861 164 R HN 0.372 nan 8.270 nan 0.000 0.442 165 N N -0.623 118.064 118.700 -0.022 0.000 2.398 165 N HA 0.034 4.772 4.740 -0.003 0.000 0.188 165 N C 0.408 175.936 175.510 0.031 0.000 1.122 165 N CA 0.904 53.962 53.050 0.013 0.000 0.866 165 N CB 0.831 39.317 38.487 -0.002 0.000 0.970 165 N HN 0.357 nan 8.380 nan 0.000 0.462 166 G N 0.937 109.763 108.800 0.044 0.000 2.246 166 G HA2 -0.307 3.652 3.960 -0.003 0.000 0.273 166 G HA3 -0.307 3.652 3.960 -0.003 0.000 0.273 166 G C 0.569 175.491 174.900 0.036 0.000 1.055 166 G CA 0.192 45.333 45.100 0.068 0.000 0.851 166 G HN 0.375 nan 8.290 nan 0.000 0.500 167 K N -1.490 118.920 120.400 0.016 0.000 2.469 167 K HA 0.292 4.610 4.320 -0.003 0.000 0.204 167 K C 0.975 177.552 176.600 -0.038 0.000 1.047 167 K CA -0.318 55.964 56.287 -0.008 0.000 1.072 167 K CB 0.471 32.969 32.500 -0.004 0.000 0.863 167 K HN 0.435 nan 8.250 nan 0.000 0.530 168 Y N -0.513 119.654 120.300 -0.222 0.000 2.539 168 Y HA 0.259 4.807 4.550 -0.003 0.000 0.284 168 Y C -0.019 175.533 175.900 -0.580 0.000 1.134 168 Y CA 0.048 57.880 58.100 -0.445 0.000 1.251 168 Y CB 0.679 38.745 38.460 -0.657 0.000 1.260 168 Y HN -0.216 nan 8.280 nan 0.000 0.528 169 F N 1.310 121.212 119.950 -0.079 0.000 2.483 169 F HA 0.322 4.847 4.527 -0.003 0.000 0.329 169 F C 0.233 175.941 175.800 -0.154 0.000 1.064 169 F CA -1.315 56.566 58.000 -0.198 0.000 0.986 169 F CB 0.533 39.248 39.000 -0.475 0.000 1.218 169 F HN 0.012 nan 8.300 nan 0.000 0.484 170 D N -0.499 119.958 120.400 0.096 0.000 2.478 170 D HA 0.083 4.721 4.640 -0.003 0.000 0.274 170 D C 0.744 177.070 176.300 0.043 0.000 1.234 170 D CA -0.409 53.622 54.000 0.052 0.000 1.069 170 D CB 0.208 41.044 40.800 0.060 0.000 1.113 170 D HN 0.573 nan 8.370 nan 0.000 0.571 171 Q N -1.146 118.678 119.800 0.039 0.000 2.291 171 Q HA -0.080 4.258 4.340 -0.003 0.000 0.206 171 Q C 0.297 176.313 176.000 0.027 0.000 0.976 171 Q CA 0.853 56.677 55.803 0.035 0.000 0.875 171 Q CB -0.021 28.736 28.738 0.032 0.000 0.927 171 Q HN 0.414 nan 8.270 nan 0.000 0.450 172 N N -0.686 118.020 118.700 0.010 0.000 2.235 172 N HA -0.026 4.712 4.740 -0.003 0.000 0.209 172 N C -0.723 174.634 175.510 -0.255 0.000 1.122 172 N CA -0.017 52.991 53.050 -0.070 0.000 0.845 172 N CB 0.474 38.964 38.487 0.005 0.000 1.004 172 N HN 0.179 nan 8.380 nan 0.000 0.499 173 Y N 0.718 120.857 120.300 -0.268 0.000 3.689 173 Y HA -0.318 4.230 4.550 -0.003 0.000 0.221 173 Y C -0.639 175.055 175.900 -0.342 0.000 1.247 173 Y CA 0.435 58.317 58.100 -0.362 0.000 1.671 173 Y CB -2.402 35.765 38.460 -0.488 0.000 1.521 173 Y HN 0.323 nan 8.280 nan 0.000 0.632 174 H N -1.257 117.927 119.070 0.189 0.000 2.529 174 H HA 0.479 5.034 4.556 -0.003 0.000 0.348 174 H C 1.167 176.629 175.328 0.224 0.000 1.152 174 H CA -0.817 55.358 56.048 0.212 0.000 1.202 174 H CB 1.102 30.923 29.762 0.099 0.000 1.562 174 H HN 0.111 nan 8.280 nan 0.000 0.515 175 R N 0.791 121.448 120.500 0.261 0.000 2.091 175 R HA -0.051 4.287 4.340 -0.003 0.000 0.238 175 R C -0.318 175.884 176.300 -0.163 0.000 1.136 175 R CA 0.977 56.991 56.100 -0.142 0.000 0.959 175 R CB -0.090 30.068 30.300 -0.237 0.000 0.856 175 R HN 0.466 nan 8.270 nan 0.000 0.437 176 L N 0.000 121.195 121.223 -0.047 0.000 2.949 176 L HA 0.000 4.338 4.340 -0.003 0.000 0.249 176 L CA 0.000 54.805 54.840 -0.058 0.000 0.813 176 L CB 0.000 42.014 42.059 -0.074 0.000 0.961 176 L HN 0.000 nan 8.230 nan 0.000 0.502