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 2iam_1_A DATA FIRST_RESID 3 DATA SEQUENCE EEHVIIQAEF YLNPDQSGEF MFDFDGDEIF HVDMAKKETV WRLEEFGRFA DATA SEQUENCE SFEAQGALAN IAVDKANLEI MTKRSNYTPI TNVPPEVTVL TNSPVELREP DATA SEQUENCE NVLIcFIDKF TPPVVNVTWL RNGKPVTTGV SETVFLPRED HLFRKFHYLP DATA SEQUENCE FLPSTEDVYD cRVEHWGLDE PLLKHWEFD 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 3 E HA 0.000 nan 4.350 nan 0.000 0.291 3 E C 0.000 176.526 176.600 -0.123 0.000 1.382 3 E CA 0.000 56.353 56.400 -0.079 0.000 0.976 3 E CB 0.000 29.652 29.700 -0.080 0.000 0.812 4 E N -1.597 118.493 120.200 -0.184 0.000 2.321 4 E HA 0.126 4.476 4.350 -0.000 0.000 0.256 4 E C -0.722 175.474 176.600 -0.673 0.000 1.101 4 E CA -0.102 56.067 56.400 -0.385 0.000 1.790 4 E CB 0.540 30.038 29.700 -0.336 0.000 3.331 4 E HN 0.361 nan 8.360 nan 0.000 1.027 5 H N -0.823 118.215 119.070 -0.053 0.000 2.941 5 H HA 0.684 5.240 4.556 -0.000 0.000 0.344 5 H C -1.098 174.151 175.328 -0.132 0.000 1.235 5 H CA -0.675 55.295 56.048 -0.130 0.000 1.149 5 H CB 2.071 31.809 29.762 -0.041 0.000 1.885 5 H HN -0.065 nan 8.280 nan 0.000 0.558 6 V N 2.180 122.050 119.914 -0.074 0.000 2.739 6 V HA 0.214 4.334 4.120 -0.000 0.000 0.293 6 V C -0.551 175.484 176.094 -0.098 0.000 1.199 6 V CA -0.504 61.748 62.300 -0.080 0.000 0.931 6 V CB 1.724 33.481 31.823 -0.109 0.000 1.052 6 V HN 0.517 nan 8.190 nan 0.000 0.441 7 I N 5.652 126.238 120.570 0.025 0.000 2.382 7 I HA 0.525 4.695 4.170 -0.000 0.000 0.285 7 I C -0.606 175.494 176.117 -0.028 0.000 1.007 7 I CA -0.338 61.021 61.300 0.099 0.000 1.142 7 I CB 1.592 39.736 38.000 0.242 0.000 1.289 7 I HN 0.464 nan 8.210 nan 0.000 0.453 8 I N 5.730 126.236 120.570 -0.108 0.000 2.336 8 I HA 0.204 4.374 4.170 -0.000 0.000 0.292 8 I C 0.304 176.115 176.117 -0.509 0.000 0.991 8 I CA -0.424 60.742 61.300 -0.224 0.000 1.227 8 I CB 1.511 39.417 38.000 -0.158 0.000 1.366 8 I HN 0.577 nan 8.210 nan 0.000 0.466 9 Q N 6.053 125.436 119.800 -0.694 0.000 2.369 9 Q HA 0.505 4.845 4.340 -0.000 0.000 0.247 9 Q C -0.825 174.807 176.000 -0.613 0.000 1.083 9 Q CA -0.550 54.620 55.803 -1.055 0.000 0.905 9 Q CB 0.834 29.033 28.738 -0.899 0.000 1.305 9 Q HN 0.781 nan 8.270 nan 0.000 0.465 10 A N 5.048 127.536 122.820 -0.554 0.000 2.288 10 A HA 0.483 4.803 4.320 -0.000 0.000 0.320 10 A C -0.893 176.523 177.584 -0.280 0.000 1.217 10 A CA -0.580 51.286 52.037 -0.285 0.000 0.840 10 A CB 0.816 19.748 19.000 -0.114 0.000 1.179 10 A HN 0.825 nan 8.150 nan 0.000 0.504 11 E N 1.187 121.311 120.200 -0.127 0.000 2.266 11 E HA 0.638 4.988 4.350 -0.000 0.000 0.268 11 E C -1.284 175.388 176.600 0.119 0.000 0.879 11 E CA -0.486 55.876 56.400 -0.064 0.000 0.762 11 E CB 2.280 31.985 29.700 0.007 0.000 1.199 11 E HN 0.640 nan 8.360 nan 0.000 0.422 12 F N -0.266 119.751 119.950 0.113 0.000 2.620 12 F HA 0.699 5.226 4.527 0.000 0.000 0.320 12 F C -1.480 174.423 175.800 0.173 0.000 1.069 12 F CA -1.256 56.818 58.000 0.123 0.000 0.953 12 F CB 1.169 40.224 39.000 0.091 0.000 1.322 12 F HN 0.444 nan 8.300 nan 0.000 0.479 13 Y N 2.049 122.525 120.300 0.293 0.000 2.457 13 Y HA 0.684 5.234 4.550 -0.000 0.000 0.343 13 Y C -1.988 174.069 175.900 0.261 0.000 0.994 13 Y CA -1.352 56.881 58.100 0.221 0.000 1.031 13 Y CB 2.032 40.554 38.460 0.102 0.000 1.246 13 Y HN 0.881 nan 8.280 nan 0.000 0.449 14 L N 6.221 127.349 121.223 -0.158 0.000 2.316 14 L HA 0.465 4.805 4.340 -0.000 0.000 0.280 14 L C 0.185 177.011 176.870 -0.074 0.000 1.006 14 L CA -0.141 54.666 54.840 -0.056 0.000 0.836 14 L CB 0.827 42.823 42.059 -0.105 0.000 1.221 14 L HN 0.873 nan 8.230 nan 0.000 0.418 15 N N 5.523 124.273 118.700 0.084 0.000 2.039 15 N HA -0.038 4.702 4.740 -0.000 0.000 0.193 15 N C -1.146 174.431 175.510 0.112 0.000 1.044 15 N CA 2.142 55.290 53.050 0.162 0.000 0.847 15 N CB -0.495 38.090 38.487 0.163 0.000 1.030 15 N HN 0.605 nan 8.380 nan 0.000 0.422 16 P HA 0.036 nan 4.420 nan 0.000 0.218 16 P C 0.064 177.380 177.300 0.026 0.000 1.152 16 P CA 1.210 64.331 63.100 0.035 0.000 0.826 16 P CB -0.118 31.583 31.700 0.001 0.000 0.790 17 D N -0.250 120.156 120.400 0.010 0.000 2.363 17 D HA -0.049 4.591 4.640 -0.000 0.000 0.220 17 D C 0.463 176.748 176.300 -0.026 0.000 0.994 17 D CA 0.254 54.258 54.000 0.006 0.000 0.890 17 D CB -0.476 40.333 40.800 0.015 0.000 0.906 17 D HN 0.161 nan 8.370 nan 0.000 0.530 18 Q N -0.257 119.514 119.800 -0.048 0.000 2.453 18 Q HA -0.210 4.130 4.340 -0.000 0.000 0.294 18 Q C -0.471 175.405 176.000 -0.208 0.000 1.295 18 Q CA 0.553 56.334 55.803 -0.037 0.000 0.853 18 Q CB -1.901 26.897 28.738 0.100 0.000 1.193 18 Q HN 0.337 nan 8.270 nan 0.000 0.461 19 S N -1.151 114.296 115.700 -0.422 0.000 2.537 19 S HA 0.866 5.336 4.470 -0.000 0.000 0.301 19 S C 0.055 174.370 174.600 -0.474 0.000 1.092 19 S CA 0.170 58.198 58.200 -0.285 0.000 1.048 19 S CB 2.210 65.354 63.200 -0.093 0.000 1.053 19 S HN 0.436 nan 8.310 nan 0.000 0.501 20 G N 1.236 109.896 108.800 -0.233 0.000 2.690 20 G HA2 0.619 4.579 3.960 -0.000 0.000 0.291 20 G HA3 0.619 4.579 3.960 -0.000 0.000 0.291 20 G C -1.868 172.783 174.900 -0.414 0.000 1.403 20 G CA -0.640 44.283 45.100 -0.295 0.000 0.864 20 G HN 0.780 nan 8.290 nan 0.000 0.480 21 E N -0.679 119.104 120.200 -0.696 0.000 2.352 21 E HA 0.584 4.934 4.350 -0.000 0.000 0.280 21 E C -2.240 174.263 176.600 -0.161 0.000 0.930 21 E CA -0.785 55.344 56.400 -0.452 0.000 0.765 21 E CB 2.463 31.727 29.700 -0.727 0.000 1.219 21 E HN 0.345 nan 8.360 nan 0.000 0.434 22 F N 5.464 125.369 119.950 -0.075 0.000 2.536 22 F HA 0.606 5.133 4.527 -0.000 0.000 0.322 22 F C -1.369 174.445 175.800 0.022 0.000 1.144 22 F CA -0.543 57.460 58.000 0.006 0.000 0.924 22 F CB 1.347 40.413 39.000 0.110 0.000 1.181 22 F HN 0.555 nan 8.300 nan 0.000 0.438 23 M N 4.780 124.134 119.600 -0.410 0.000 2.569 23 M HA 0.657 5.137 4.480 -0.000 0.000 0.279 23 M C -2.426 173.583 176.300 -0.486 0.000 1.253 23 M CA -0.616 54.507 55.300 -0.295 0.000 0.867 23 M CB 1.885 34.452 32.600 -0.056 0.000 1.727 23 M HN 0.295 nan 8.290 nan 0.000 0.467 24 F N 1.059 120.567 119.950 -0.737 0.000 2.495 24 F HA 0.666 5.193 4.527 -0.000 0.000 0.327 24 F C -0.367 175.319 175.800 -0.191 0.000 1.103 24 F CA -0.254 57.457 58.000 -0.482 0.000 0.949 24 F CB 1.527 40.215 39.000 -0.520 0.000 1.142 24 F HN 0.719 nan 8.300 nan 0.000 0.457 25 D N 2.784 123.194 120.400 0.017 0.000 2.252 25 D HA 0.345 4.985 4.640 -0.000 0.000 0.245 25 D C -1.716 174.702 176.300 0.196 0.000 1.009 25 D CA -0.258 53.797 54.000 0.091 0.000 0.870 25 D CB 1.997 42.799 40.800 0.004 0.000 1.251 25 D HN 0.369 nan 8.370 nan 0.000 0.460 26 F N 2.688 122.680 119.950 0.071 0.000 2.745 26 F HA 0.188 4.715 4.527 -0.000 0.000 0.343 26 F C -0.584 175.254 175.800 0.064 0.000 1.196 26 F CA -0.738 57.297 58.000 0.058 0.000 1.021 26 F CB 0.762 39.782 39.000 0.033 0.000 1.297 26 F HN 0.202 nan 8.300 nan 0.000 0.486 27 D N 4.207 124.261 120.400 -0.576 0.000 2.701 27 D HA -0.174 4.466 4.640 -0.000 0.000 0.235 27 D C 1.030 177.302 176.300 -0.046 0.000 1.155 27 D CA 1.945 55.755 54.000 -0.317 0.000 0.649 27 D CB -1.242 39.343 40.800 -0.358 0.000 1.050 27 D HN 1.398 nan 8.370 nan 0.000 0.425 28 G N 0.099 108.903 108.800 0.006 0.000 2.298 28 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.287 28 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.287 28 G C -0.593 174.397 174.900 0.151 0.000 1.075 28 G CA 0.235 45.385 45.100 0.083 0.000 0.960 28 G HN 0.453 nan 8.290 nan 0.000 0.502 29 D N -0.306 120.204 120.400 0.183 0.000 2.970 29 D HA 0.235 4.875 4.640 -0.000 0.000 0.230 29 D C -0.136 176.319 176.300 0.258 0.000 1.276 29 D CA -0.504 53.630 54.000 0.223 0.000 0.910 29 D CB 1.408 42.367 40.800 0.265 0.000 1.590 29 D HN 0.371 nan 8.370 nan 0.000 0.551 30 E N 2.858 123.207 120.200 0.248 0.000 2.366 30 E HA 0.055 4.405 4.350 -0.000 0.000 0.266 30 E C 0.909 177.736 176.600 0.380 0.000 1.015 30 E CA -0.076 56.481 56.400 0.261 0.000 0.906 30 E CB 0.795 30.647 29.700 0.253 0.000 0.979 30 E HN 0.450 nan 8.360 nan 0.000 0.443 31 I N 4.922 125.714 120.570 0.370 0.000 2.206 31 I HA -0.028 4.142 4.170 -0.000 0.000 0.239 31 I C 0.705 177.256 176.117 0.722 0.000 1.078 31 I CA 0.766 62.394 61.300 0.546 0.000 1.367 31 I CB -0.090 38.155 38.000 0.408 0.000 1.078 31 I HN 0.453 nan 8.210 nan 0.000 0.413 32 F N 0.088 120.214 119.950 0.292 0.000 2.713 32 F HA 0.520 5.047 4.527 -0.000 0.000 0.311 32 F C -0.683 175.164 175.800 0.077 0.000 1.141 32 F CA -1.163 56.878 58.000 0.069 0.000 0.939 32 F CB 0.897 39.712 39.000 -0.309 0.000 1.325 32 F HN 0.004 nan 8.300 nan 0.000 0.453 33 H N -0.317 118.876 119.070 0.205 0.000 2.855 33 H HA 0.827 5.383 4.556 -0.000 0.000 0.363 33 H C -1.753 173.777 175.328 0.336 0.000 1.185 33 H CA -1.240 54.908 56.048 0.167 0.000 1.174 33 H CB 1.516 31.346 29.762 0.113 0.000 1.857 33 H HN 0.661 nan 8.280 nan 0.000 0.565 34 V N 1.456 121.662 119.914 0.487 0.000 2.439 34 V HA 0.033 4.153 4.120 -0.000 0.000 0.282 34 V C 0.342 176.654 176.094 0.364 0.000 1.039 34 V CA -0.556 61.951 62.300 0.344 0.000 0.913 34 V CB 1.230 33.239 31.823 0.310 0.000 0.983 34 V HN 0.739 nan 8.190 nan 0.000 0.460 35 D N 5.364 125.903 120.400 0.232 0.000 2.374 35 D HA 0.135 4.775 4.640 -0.000 0.000 0.240 35 D C 1.106 177.487 176.300 0.135 0.000 1.229 35 D CA -0.349 53.775 54.000 0.208 0.000 0.895 35 D CB 1.119 42.006 40.800 0.146 0.000 1.046 35 D HN 0.350 nan 8.370 nan 0.000 0.498 36 M N 2.845 122.525 119.600 0.134 0.000 2.082 36 M HA -0.192 4.288 4.480 -0.000 0.000 0.258 36 M C 2.076 178.422 176.300 0.077 0.000 1.069 36 M CA 1.103 56.462 55.300 0.098 0.000 1.102 36 M CB -1.435 31.222 32.600 0.095 0.000 1.336 36 M HN 0.469 nan 8.290 nan 0.000 0.404 37 A N 0.657 123.524 122.820 0.077 0.000 1.851 37 A HA -0.196 4.124 4.320 -0.000 0.000 0.216 37 A C 2.297 179.912 177.584 0.052 0.000 1.195 37 A CA 2.025 54.099 52.037 0.062 0.000 0.622 37 A CB -0.596 18.442 19.000 0.063 0.000 0.831 37 A HN 0.527 nan 8.150 nan 0.000 0.444 38 K N -1.438 118.995 120.400 0.055 0.000 2.361 38 K HA 0.089 4.409 4.320 -0.000 0.000 0.196 38 K C -0.303 176.313 176.600 0.027 0.000 1.039 38 K CA 0.353 56.663 56.287 0.039 0.000 1.001 38 K CB 0.176 32.701 32.500 0.041 0.000 0.795 38 K HN 0.418 nan 8.250 nan 0.000 0.495 39 K N 1.695 122.116 120.400 0.035 0.000 3.125 39 K HA -0.204 4.116 4.320 -0.000 0.000 0.268 39 K C -0.942 175.655 176.600 -0.004 0.000 1.078 39 K CA 1.003 57.301 56.287 0.018 0.000 0.775 39 K CB -1.549 30.954 32.500 0.004 0.000 1.253 39 K HN 0.530 nan 8.250 nan 0.000 0.486 40 E N -1.642 118.559 120.200 0.002 0.000 2.408 40 E HA 0.411 4.761 4.350 -0.000 0.000 0.275 40 E C -0.809 175.754 176.600 -0.063 0.000 0.935 40 E CA -1.186 55.192 56.400 -0.036 0.000 0.775 40 E CB 1.335 31.016 29.700 -0.032 0.000 1.277 40 E HN -0.045 nan 8.360 nan 0.000 0.455 41 T N 0.997 115.460 114.554 -0.151 0.000 2.916 41 T HA 0.231 4.581 4.350 -0.000 0.000 0.303 41 T C -0.365 174.099 174.700 -0.393 0.000 1.025 41 T CA -0.223 61.669 62.100 -0.348 0.000 1.142 41 T CB 0.563 68.997 68.868 -0.724 0.000 0.947 41 T HN 0.288 nan 8.240 nan 0.000 0.544 42 V N 4.325 123.971 119.914 -0.446 0.000 2.349 42 V HA 0.288 4.408 4.120 -0.000 0.000 0.284 42 V C -0.584 175.295 176.094 -0.358 0.000 1.014 42 V CA -1.123 60.933 62.300 -0.405 0.000 0.826 42 V CB 0.671 32.192 31.823 -0.502 0.000 1.009 42 V HN 0.860 nan 8.190 nan 0.000 0.431 43 W N 3.746 125.043 121.300 -0.004 0.000 2.218 43 W HA 0.436 5.096 4.660 -0.000 0.000 0.326 43 W C 1.514 178.041 176.519 0.014 0.000 1.276 43 W CA -0.475 56.927 57.345 0.096 0.000 1.210 43 W CB 0.546 30.055 29.460 0.082 0.000 1.143 43 W HN 0.492 nan 8.180 nan 0.000 0.563 44 R N 1.689 122.390 120.500 0.336 0.000 2.081 44 R HA 0.008 4.348 4.340 -0.000 0.000 0.235 44 R C -0.119 176.099 176.300 -0.137 0.000 1.131 44 R CA 1.496 57.671 56.100 0.125 0.000 0.960 44 R CB -0.435 30.006 30.300 0.234 0.000 0.856 44 R HN 0.543 nan 8.270 nan 0.000 0.436 45 L N 0.160 121.058 121.223 -0.541 0.000 2.365 45 L HA 0.330 4.670 4.340 -0.000 0.000 0.273 45 L C 1.054 177.659 176.870 -0.443 0.000 1.000 45 L CA -0.733 53.763 54.840 -0.573 0.000 0.819 45 L CB 2.006 43.549 42.059 -0.860 0.000 1.284 45 L HN 0.101 nan 8.230 nan 0.000 0.418 46 E N 1.699 121.768 120.200 -0.218 0.000 2.149 46 E HA -0.330 4.020 4.350 -0.000 0.000 0.215 46 E C 1.573 178.034 176.600 -0.232 0.000 1.055 46 E CA 2.594 58.902 56.400 -0.154 0.000 0.870 46 E CB 0.181 29.806 29.700 -0.125 0.000 0.764 46 E HN 0.790 nan 8.360 nan 0.000 0.463 47 E N 0.019 120.090 120.200 -0.215 0.000 2.130 47 E HA -0.231 4.119 4.350 -0.000 0.000 0.196 47 E C 1.968 178.477 176.600 -0.151 0.000 0.998 47 E CA 1.146 57.450 56.400 -0.160 0.000 0.806 47 E CB -0.656 29.131 29.700 0.145 0.000 0.738 47 E HN 0.322 nan 8.360 nan 0.000 0.459 48 F N 1.920 121.687 119.950 -0.305 0.000 2.161 48 F HA -0.013 4.514 4.527 -0.000 0.000 0.300 48 F C 2.690 177.801 175.800 -1.149 0.000 1.089 48 F CA 1.053 58.758 58.000 -0.490 0.000 1.282 48 F CB -1.433 37.384 39.000 -0.305 0.000 1.010 48 F HN 0.186 nan 8.300 nan 0.000 0.485 49 G N -0.651 107.452 108.800 -1.162 0.000 2.471 49 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.219 49 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.219 49 G C 1.880 176.405 174.900 -0.625 0.000 1.125 49 G CA 0.166 44.504 45.100 -1.269 0.000 0.775 49 G HN 0.274 nan 8.290 nan 0.000 0.548 50 R N -1.100 119.018 120.500 -0.636 0.000 2.246 50 R HA 0.178 4.518 4.340 -0.000 0.000 0.199 50 R C 1.142 177.008 176.300 -0.722 0.000 0.984 50 R CA 0.336 56.028 56.100 -0.680 0.000 1.015 50 R CB 0.010 29.781 30.300 -0.882 0.000 0.930 50 R HN 0.410 nan 8.270 nan 0.000 0.475 51 F N -0.704 119.097 119.950 -0.249 0.000 2.706 51 F HA 0.424 4.951 4.527 -0.000 0.000 0.308 51 F C 0.566 176.224 175.800 -0.237 0.000 1.095 51 F CA -0.580 57.296 58.000 -0.206 0.000 1.244 51 F CB 0.668 39.562 39.000 -0.177 0.000 1.063 51 F HN -0.164 nan 8.300 nan 0.000 0.582 52 A N -0.386 122.296 122.820 -0.230 0.000 2.587 52 A HA 0.762 5.082 4.320 -0.000 0.000 0.293 52 A C -0.436 177.045 177.584 -0.172 0.000 1.087 52 A CA -0.347 51.584 52.037 -0.177 0.000 0.692 52 A CB 0.987 19.886 19.000 -0.169 0.000 1.291 52 A HN 0.029 nan 8.150 nan 0.000 0.407 53 S N -0.385 115.357 115.700 0.070 0.000 2.715 53 S HA 0.909 5.379 4.470 -0.000 0.000 0.307 53 S C -0.999 173.817 174.600 0.359 0.000 1.119 53 S CA -0.618 57.743 58.200 0.268 0.000 0.937 53 S CB 1.660 64.936 63.200 0.127 0.000 1.150 53 S HN 1.766 nan 8.310 nan 0.000 0.521 54 F N 0.485 120.478 119.950 0.071 0.000 2.651 54 F HA 0.564 5.091 4.527 0.000 0.000 0.329 54 F C -1.176 174.515 175.800 -0.181 0.000 1.186 54 F CA -0.491 57.416 58.000 -0.154 0.000 1.046 54 F CB 1.566 40.237 39.000 -0.548 0.000 1.296 54 F HN 0.734 nan 8.300 nan 0.000 0.497 55 E N 3.905 123.609 120.200 -0.828 0.000 2.174 55 E HA 0.679 5.029 4.350 -0.000 0.000 0.282 55 E C -0.148 175.763 176.600 -1.148 0.000 0.992 55 E CA 0.120 56.095 56.400 -0.708 0.000 0.803 55 E CB 1.764 31.241 29.700 -0.372 0.000 1.090 55 E HN 0.658 nan 8.360 nan 0.000 0.396 56 A N 3.883 126.239 122.820 -0.775 0.000 2.387 56 A HA 0.056 4.376 4.320 -0.000 0.000 0.234 56 A C 1.245 178.631 177.584 -0.330 0.000 1.253 56 A CA -0.029 51.635 52.037 -0.622 0.000 0.894 56 A CB 0.083 18.930 19.000 -0.256 0.000 0.963 56 A HN 0.606 nan 8.150 nan 0.000 0.508 57 Q N -0.002 119.626 119.800 -0.287 0.000 2.050 57 Q HA -0.045 4.295 4.340 -0.000 0.000 0.202 57 Q C 2.114 178.033 176.000 -0.135 0.000 0.980 57 Q CA 1.981 57.683 55.803 -0.169 0.000 0.840 57 Q CB -0.633 28.024 28.738 -0.135 0.000 0.898 57 Q HN 0.578 nan 8.270 nan 0.000 0.424 58 G N 0.241 108.962 108.800 -0.133 0.000 2.418 58 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.217 58 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.217 58 G C 1.482 176.334 174.900 -0.081 0.000 1.158 58 G CA 0.857 45.920 45.100 -0.063 0.000 0.771 58 G HN 0.449 nan 8.290 nan 0.000 0.545 59 A N 0.257 122.953 122.820 -0.207 0.000 1.972 59 A HA 0.097 4.417 4.320 -0.000 0.000 0.219 59 A C 2.324 179.739 177.584 -0.282 0.000 1.169 59 A CA 1.246 52.961 52.037 -0.537 0.000 0.635 59 A CB -0.338 17.834 19.000 -1.380 0.000 0.810 59 A HN 0.296 nan 8.150 nan 0.000 0.446 60 L N -0.445 120.676 121.223 -0.170 0.000 2.046 60 L HA -0.130 4.210 4.340 -0.000 0.000 0.208 60 L C 2.925 179.783 176.870 -0.020 0.000 1.077 60 L CA 1.906 56.708 54.840 -0.064 0.000 0.747 60 L CB -1.295 40.730 42.059 -0.056 0.000 0.896 60 L HN 0.417 nan 8.230 nan 0.000 0.432 61 A N -0.740 122.064 122.820 -0.026 0.000 1.873 61 A HA -0.209 4.111 4.320 -0.000 0.000 0.215 61 A C 2.101 179.696 177.584 0.020 0.000 1.186 61 A CA 1.590 53.624 52.037 -0.006 0.000 0.616 61 A CB -0.672 18.324 19.000 -0.007 0.000 0.823 61 A HN 0.447 nan 8.150 nan 0.000 0.442 62 N N 0.239 118.969 118.700 0.050 0.000 2.133 62 N HA -0.182 4.558 4.740 -0.000 0.000 0.193 62 N C 1.405 176.980 175.510 0.108 0.000 1.012 62 N CA 1.725 54.842 53.050 0.113 0.000 0.871 62 N CB -0.369 38.259 38.487 0.235 0.000 1.011 62 N HN 0.412 nan 8.380 nan 0.000 0.435 63 I N 0.582 121.216 120.570 0.106 0.000 2.202 63 I HA -0.103 4.067 4.170 -0.000 0.000 0.242 63 I C 2.259 178.356 176.117 -0.034 0.000 1.091 63 I CA 0.644 62.003 61.300 0.099 0.000 1.368 63 I CB -1.679 36.410 38.000 0.148 0.000 1.058 63 I HN 0.041 nan 8.210 nan 0.000 0.410 64 A N 0.548 123.341 122.820 -0.045 0.000 1.917 64 A HA -0.173 4.147 4.320 -0.000 0.000 0.219 64 A C 2.561 180.078 177.584 -0.112 0.000 1.182 64 A CA 2.108 54.080 52.037 -0.108 0.000 0.633 64 A CB -0.999 17.967 19.000 -0.056 0.000 0.819 64 A HN 0.264 nan 8.150 nan 0.000 0.448 65 V N 0.429 120.315 119.914 -0.046 0.000 2.453 65 V HA -0.185 3.935 4.120 -0.000 0.000 0.247 65 V C 2.049 178.121 176.094 -0.038 0.000 1.048 65 V CA 2.019 64.301 62.300 -0.031 0.000 1.049 65 V CB -0.747 31.079 31.823 0.005 0.000 0.672 65 V HN 0.503 nan 8.190 nan 0.000 0.457 66 D N 0.117 120.506 120.400 -0.019 0.000 2.149 66 D HA -0.201 4.439 4.640 -0.000 0.000 0.198 66 D C 2.087 178.347 176.300 -0.067 0.000 0.990 66 D CA 1.411 55.417 54.000 0.010 0.000 0.839 66 D CB -0.117 40.737 40.800 0.090 0.000 0.948 66 D HN 0.443 nan 8.370 nan 0.000 0.460 67 K N 0.855 121.077 120.400 -0.298 0.000 1.985 67 K HA -0.115 4.205 4.320 -0.000 0.000 0.210 67 K C 2.127 178.604 176.600 -0.206 0.000 1.047 67 K CA 1.368 57.334 56.287 -0.535 0.000 0.932 67 K CB -0.120 31.748 32.500 -1.054 0.000 0.716 67 K HN -0.003 nan 8.250 nan 0.000 0.439 68 A N 1.841 124.569 122.820 -0.154 0.000 1.892 68 A HA -0.248 4.072 4.320 -0.000 0.000 0.218 68 A C 1.861 179.423 177.584 -0.037 0.000 1.188 68 A CA 2.114 54.107 52.037 -0.073 0.000 0.631 68 A CB -0.911 18.057 19.000 -0.054 0.000 0.822 68 A HN 0.464 nan 8.150 nan 0.000 0.447 69 N N -0.318 118.364 118.700 -0.030 0.000 2.104 69 N HA -0.163 4.577 4.740 -0.000 0.000 0.190 69 N C 1.587 177.103 175.510 0.011 0.000 1.024 69 N CA 1.598 54.645 53.050 -0.005 0.000 0.853 69 N CB -0.616 37.874 38.487 0.006 0.000 1.008 69 N HN 0.494 nan 8.380 nan 0.000 0.424 70 L N 1.694 122.933 121.223 0.026 0.000 2.046 70 L HA -0.101 4.239 4.340 -0.000 0.000 0.208 70 L C 1.791 178.693 176.870 0.053 0.000 1.077 70 L CA 1.703 56.582 54.840 0.066 0.000 0.747 70 L CB -0.538 41.606 42.059 0.142 0.000 0.896 70 L HN 0.133 nan 8.230 nan 0.000 0.432 71 E N -0.220 120.006 120.200 0.043 0.000 2.110 71 E HA -0.229 4.121 4.350 -0.000 0.000 0.193 71 E C 2.222 178.838 176.600 0.028 0.000 0.988 71 E CA 1.698 58.128 56.400 0.050 0.000 0.804 71 E CB -0.289 29.437 29.700 0.043 0.000 0.745 71 E HN 0.596 nan 8.360 nan 0.000 0.458 72 I N 0.328 120.902 120.570 0.007 0.000 2.142 72 I HA -0.288 3.882 4.170 -0.000 0.000 0.240 72 I C 2.409 178.504 176.117 -0.036 0.000 1.078 72 I CA 0.830 62.122 61.300 -0.013 0.000 1.343 72 I CB -0.159 37.834 38.000 -0.012 0.000 1.046 72 I HN 0.130 nan 8.210 nan 0.000 0.405 73 M N 0.516 120.102 119.600 -0.023 0.000 2.065 73 M HA -0.203 4.277 4.480 -0.000 0.000 0.259 73 M C 2.401 178.662 176.300 -0.065 0.000 1.069 73 M CA 2.114 57.392 55.300 -0.036 0.000 1.110 73 M CB -1.078 31.515 32.600 -0.011 0.000 1.328 73 M HN 0.194 nan 8.290 nan 0.000 0.405 74 T N 0.180 114.716 114.554 -0.030 0.000 2.594 74 T HA -0.282 4.068 4.350 -0.000 0.000 0.266 74 T C 1.964 176.505 174.700 -0.266 0.000 1.070 74 T CA 2.001 64.080 62.100 -0.036 0.000 1.166 74 T CB -0.305 68.615 68.868 0.085 0.000 0.862 74 T HN 0.370 nan 8.240 nan 0.000 0.436 75 K N 0.237 120.463 120.400 -0.291 0.000 2.026 75 K HA -0.043 4.277 4.320 -0.000 0.000 0.208 75 K C 2.654 178.999 176.600 -0.425 0.000 1.048 75 K CA 1.046 57.007 56.287 -0.543 0.000 0.929 75 K CB -0.169 32.211 32.500 -0.200 0.000 0.713 75 K HN 0.149 nan 8.250 nan 0.000 0.439 76 R N 0.638 121.005 120.500 -0.222 0.000 2.120 76 R HA -0.088 4.252 4.340 -0.000 0.000 0.234 76 R C 1.968 178.174 176.300 -0.156 0.000 1.123 76 R CA 1.724 57.733 56.100 -0.151 0.000 0.975 76 R CB -0.080 30.166 30.300 -0.090 0.000 0.866 76 R HN 0.182 nan 8.270 nan 0.000 0.446 77 S N -0.369 115.227 115.700 -0.173 0.000 2.593 77 S HA 0.019 4.489 4.470 -0.000 0.000 0.217 77 S C 0.341 174.857 174.600 -0.140 0.000 0.966 77 S CA 0.024 58.152 58.200 -0.120 0.000 0.914 77 S CB -0.198 62.953 63.200 -0.081 0.000 0.776 77 S HN 0.453 nan 8.310 nan 0.000 0.523 78 N N 0.824 119.367 118.700 -0.261 0.000 2.783 78 N HA -0.202 4.538 4.740 -0.000 0.000 0.247 78 N C -1.179 174.279 175.510 -0.087 0.000 1.089 78 N CA 0.733 53.650 53.050 -0.222 0.000 0.690 78 N CB -1.692 36.763 38.487 -0.053 0.000 0.991 78 N HN 0.708 nan 8.380 nan 0.000 0.552 79 Y N -2.774 117.529 120.300 0.004 0.000 3.168 79 Y HA -0.261 4.289 4.550 -0.000 0.000 0.207 79 Y C 0.550 176.451 175.900 0.002 0.000 1.280 79 Y CA 0.839 58.941 58.100 0.003 0.000 1.235 79 Y CB -2.394 36.066 38.460 0.000 0.000 1.370 79 Y HN 0.078 nan 8.280 nan 0.000 0.537 80 T N 2.337 116.931 114.554 0.067 0.000 2.794 80 T HA 0.398 4.748 4.350 -0.000 0.000 0.296 80 T C -1.556 173.177 174.700 0.054 0.000 0.949 80 T CA -0.999 61.130 62.100 0.050 0.000 1.101 80 T CB 1.064 69.941 68.868 0.016 0.000 0.905 80 T HN 0.080 nan 8.240 nan 0.000 0.516 81 P HA 0.503 nan 4.420 nan 0.000 0.283 81 P C -0.151 177.174 177.300 0.042 0.000 1.271 81 P CA -0.979 62.148 63.100 0.046 0.000 0.841 81 P CB 0.887 32.607 31.700 0.033 0.000 1.122 82 I N -0.174 120.425 120.570 0.048 0.000 2.823 82 I HA 0.153 4.323 4.170 -0.000 0.000 0.290 82 I C -0.260 175.898 176.117 0.067 0.000 1.091 82 I CA -0.022 61.312 61.300 0.058 0.000 1.365 82 I CB 0.851 38.894 38.000 0.072 0.000 1.427 82 I HN 0.245 nan 8.210 nan 0.000 0.583 83 T N 5.703 120.299 114.554 0.071 0.000 2.799 83 T HA 0.273 4.623 4.350 -0.000 0.000 0.286 83 T C -0.169 174.601 174.700 0.116 0.000 0.973 83 T CA -0.595 61.551 62.100 0.077 0.000 1.035 83 T CB 0.384 69.285 68.868 0.055 0.000 0.932 83 T HN 0.480 nan 8.240 nan 0.000 0.469 84 N N 1.900 120.691 118.700 0.152 0.000 2.518 84 N HA 0.278 5.018 4.740 -0.000 0.000 0.266 84 N C -0.815 174.790 175.510 0.158 0.000 1.196 84 N CA -0.099 53.096 53.050 0.240 0.000 0.947 84 N CB 1.226 39.907 38.487 0.323 0.000 1.098 84 N HN 0.261 nan 8.380 nan 0.000 0.450 85 V N 4.173 124.167 119.914 0.134 0.000 2.443 85 V HA 0.293 4.413 4.120 -0.000 0.000 0.293 85 V C -2.208 173.822 176.094 -0.108 0.000 1.021 85 V CA -1.720 60.599 62.300 0.032 0.000 0.848 85 V CB 2.086 33.934 31.823 0.041 0.000 0.998 85 V HN 0.531 nan 8.190 nan 0.000 0.424 86 P HA 0.253 nan 4.420 nan 0.000 0.271 86 P C -2.599 174.601 177.300 -0.167 0.000 1.218 86 P CA -1.149 61.822 63.100 -0.215 0.000 0.780 86 P CB 0.124 31.773 31.700 -0.084 0.000 0.901 87 P HA 0.203 nan 4.420 nan 0.000 0.278 87 P C -0.710 176.548 177.300 -0.070 0.000 1.258 87 P CA -0.290 62.756 63.100 -0.091 0.000 0.811 87 P CB 0.865 32.403 31.700 -0.271 0.000 1.063 88 E N 0.328 120.516 120.200 -0.020 0.000 2.014 88 E HA 0.262 4.612 4.350 -0.000 0.000 0.275 88 E C -0.653 175.934 176.600 -0.021 0.000 0.997 88 E CA -0.672 55.715 56.400 -0.022 0.000 0.804 88 E CB 0.667 30.360 29.700 -0.011 0.000 1.090 88 E HN 0.153 nan 8.360 nan 0.000 0.401 89 V N 3.764 123.656 119.914 -0.037 0.000 2.304 89 V HA 0.108 4.228 4.120 -0.000 0.000 0.262 89 V C 0.610 176.729 176.094 0.041 0.000 1.061 89 V CA -0.615 61.670 62.300 -0.024 0.000 0.872 89 V CB -0.010 31.762 31.823 -0.085 0.000 1.077 89 V HN 0.604 nan 8.190 nan 0.000 0.480 90 T N 1.777 116.399 114.554 0.114 0.000 2.902 90 T HA 0.756 5.106 4.350 -0.000 0.000 0.280 90 T C -0.396 174.555 174.700 0.419 0.000 0.992 90 T CA -0.786 61.418 62.100 0.174 0.000 1.015 90 T CB 2.244 71.115 68.868 0.005 0.000 1.044 90 T HN 0.276 nan 8.240 nan 0.000 0.520 91 V N 2.281 122.434 119.914 0.398 0.000 2.612 91 V HA 0.608 4.728 4.120 -0.000 0.000 0.301 91 V C -0.825 175.526 176.094 0.428 0.000 1.059 91 V CA -0.779 61.772 62.300 0.419 0.000 0.886 91 V CB 1.291 33.259 31.823 0.242 0.000 1.007 91 V HN 0.963 nan 8.190 nan 0.000 0.426 92 L N 2.582 124.096 121.223 0.486 0.000 2.502 92 L HA 0.900 5.240 4.340 -0.000 0.000 0.253 92 L C 0.085 177.005 176.870 0.082 0.000 1.070 92 L CA -0.888 54.113 54.840 0.268 0.000 0.871 92 L CB 2.027 44.298 42.059 0.353 0.000 1.487 92 L HN 0.600 nan 8.230 nan 0.000 0.408 93 T N -3.250 111.299 114.554 -0.008 0.000 2.902 93 T HA 0.283 4.633 4.350 -0.000 0.000 0.280 93 T C 0.504 175.222 174.700 0.031 0.000 0.992 93 T CA 0.153 62.203 62.100 -0.084 0.000 1.015 93 T CB 1.464 70.240 68.868 -0.153 0.000 1.044 93 T HN 0.809 nan 8.240 nan 0.000 0.520 94 N N 1.217 119.907 118.700 -0.015 0.000 2.022 94 N HA -0.063 4.677 4.740 -0.000 0.000 0.195 94 N C 0.435 175.945 175.510 0.001 0.000 1.063 94 N CA 1.563 54.602 53.050 -0.019 0.000 0.851 94 N CB 0.110 38.542 38.487 -0.093 0.000 1.050 94 N HN 0.798 nan 8.380 nan 0.000 0.425 95 S N -0.412 115.273 115.700 -0.024 0.000 2.759 95 S HA 0.473 4.943 4.470 -0.000 0.000 0.310 95 S C -2.773 171.848 174.600 0.036 0.000 1.123 95 S CA -1.513 56.687 58.200 0.000 0.000 0.959 95 S CB 1.371 64.552 63.200 -0.031 0.000 1.172 95 S HN 0.152 nan 8.310 nan 0.000 0.539 96 P HA 0.033 nan 4.420 nan 0.000 0.250 96 P C -0.260 177.096 177.300 0.092 0.000 1.161 96 P CA 0.112 63.270 63.100 0.096 0.000 0.863 96 P CB -0.662 31.082 31.700 0.073 0.000 0.827 97 V N 4.229 124.248 119.914 0.176 0.000 2.459 97 V HA -0.071 4.049 4.120 -0.000 0.000 0.255 97 V C 0.994 177.135 176.094 0.079 0.000 1.015 97 V CA 0.513 62.924 62.300 0.184 0.000 1.163 97 V CB -1.351 30.774 31.823 0.504 0.000 1.109 97 V HN 0.382 nan 8.190 nan 0.000 0.473 98 E N 4.267 124.450 120.200 -0.028 0.000 2.134 98 E HA 0.453 4.803 4.350 -0.000 0.000 0.278 98 E C 0.040 176.537 176.600 -0.172 0.000 0.959 98 E CA -0.942 55.400 56.400 -0.096 0.000 0.783 98 E CB 1.633 31.308 29.700 -0.042 0.000 1.095 98 E HN 0.553 nan 8.360 nan 0.000 0.399 99 L N 2.942 123.988 121.223 -0.295 0.000 2.769 99 L HA -0.184 4.156 4.340 -0.000 0.000 0.293 99 L C 1.471 178.270 176.870 -0.118 0.000 1.224 99 L CA 0.544 55.241 54.840 -0.238 0.000 0.906 99 L CB -0.294 41.632 42.059 -0.222 0.000 1.193 99 L HN 0.654 nan 8.230 nan 0.000 0.488 100 R N 1.330 121.783 120.500 -0.079 0.000 3.770 100 R HA -0.170 4.170 4.340 -0.000 0.000 0.305 100 R C -0.688 175.567 176.300 -0.075 0.000 1.184 100 R CA 1.009 57.077 56.100 -0.053 0.000 0.823 100 R CB -0.920 29.358 30.300 -0.038 0.000 1.285 100 R HN 0.855 nan 8.270 nan 0.000 0.499 101 E N 0.610 120.743 120.200 -0.112 0.000 2.218 101 E HA 0.355 4.705 4.350 -0.000 0.000 0.263 101 E C -2.518 173.960 176.600 -0.203 0.000 0.879 101 E CA -2.160 54.163 56.400 -0.129 0.000 0.762 101 E CB 1.680 31.312 29.700 -0.112 0.000 1.166 101 E HN 0.016 nan 8.360 nan 0.000 0.415 102 P HA -0.126 nan 4.420 nan 0.000 0.259 102 P C -0.837 176.253 177.300 -0.350 0.000 1.155 102 P CA 0.690 63.633 63.100 -0.262 0.000 0.759 102 P CB 0.344 31.938 31.700 -0.176 0.000 0.753 103 N N 1.966 120.318 118.700 -0.578 0.000 2.825 103 N HA 0.477 5.217 4.740 -0.000 0.000 0.253 103 N C -1.880 173.227 175.510 -0.671 0.000 1.426 103 N CA -0.530 52.164 53.050 -0.592 0.000 0.851 103 N CB 1.810 39.933 38.487 -0.607 0.000 1.470 103 N HN -0.082 nan 8.380 nan 0.000 0.517 104 V N 1.515 121.215 119.914 -0.357 0.000 2.680 104 V HA 0.558 4.678 4.120 -0.000 0.000 0.309 104 V C -0.193 175.887 176.094 -0.023 0.000 1.052 104 V CA -0.770 61.430 62.300 -0.166 0.000 0.908 104 V CB 1.842 33.568 31.823 -0.162 0.000 1.001 104 V HN 0.464 nan 8.190 nan 0.000 0.431 105 L N 4.851 126.046 121.223 -0.047 0.000 2.295 105 L HA 0.604 4.944 4.340 -0.000 0.000 0.285 105 L C -0.737 176.144 176.870 0.019 0.000 1.035 105 L CA -0.390 54.349 54.840 -0.168 0.000 0.806 105 L CB 1.604 43.335 42.059 -0.545 0.000 1.214 105 L HN 0.493 nan 8.230 nan 0.000 0.426 106 I N 2.380 123.004 120.570 0.091 0.000 2.377 106 I HA 0.238 4.408 4.170 -0.000 0.000 0.293 106 I C -0.314 175.746 176.117 -0.096 0.000 0.987 106 I CA -0.331 60.977 61.300 0.014 0.000 1.185 106 I CB 1.975 39.825 38.000 -0.249 0.000 1.341 106 I HN 0.528 nan 8.210 nan 0.000 0.455 107 c N 7.612 126.163 118.600 -0.082 0.000 2.239 107 c HA 0.524 5.094 4.570 -0.000 0.000 0.323 107 c C -0.294 173.598 174.090 -0.329 0.000 1.205 107 c CA -0.750 55.436 56.329 -0.239 0.000 1.584 107 c CB -1.170 41.047 42.510 -0.488 0.000 2.201 107 c HN 0.538 nan 8.230 nan 0.000 0.475 108 F N 6.641 126.549 119.950 -0.071 0.000 2.421 108 F HA 0.509 5.036 4.527 -0.000 0.000 0.358 108 F C 0.397 176.047 175.800 -0.249 0.000 1.115 108 F CA -0.622 57.233 58.000 -0.240 0.000 1.160 108 F CB 0.336 39.275 39.000 -0.102 0.000 1.123 108 F HN 0.314 nan 8.300 nan 0.000 0.508 109 I N 3.530 123.992 120.570 -0.180 0.000 2.359 109 I HA 0.285 4.455 4.170 -0.000 0.000 0.284 109 I C -0.566 175.584 176.117 0.055 0.000 1.018 109 I CA -0.211 61.027 61.300 -0.104 0.000 1.173 109 I CB 0.899 38.765 38.000 -0.223 0.000 1.326 109 I HN 0.468 nan 8.210 nan 0.000 0.462 110 D N 5.729 126.193 120.400 0.106 0.000 2.419 110 D HA 0.385 5.025 4.640 -0.000 0.000 0.234 110 D C -0.442 175.979 176.300 0.201 0.000 1.014 110 D CA -0.492 53.581 54.000 0.123 0.000 0.919 110 D CB 1.535 42.356 40.800 0.035 0.000 1.366 110 D HN 0.300 nan 8.370 nan 0.000 0.490 111 K N 1.255 121.722 120.400 0.112 0.000 3.244 111 K HA -0.197 4.123 4.320 -0.000 0.000 0.270 111 K C -0.765 175.904 176.600 0.115 0.000 1.016 111 K CA 0.512 56.826 56.287 0.044 0.000 0.754 111 K CB -1.935 30.577 32.500 0.019 0.000 1.326 111 K HN 0.400 nan 8.250 nan 0.000 0.465 112 F N -2.610 117.342 119.950 0.003 0.000 2.599 112 F HA 0.753 5.280 4.527 -0.000 0.000 0.311 112 F C -0.322 175.548 175.800 0.117 0.000 1.076 112 F CA -0.902 57.075 58.000 -0.038 0.000 0.937 112 F CB 2.285 41.187 39.000 -0.163 0.000 1.282 112 F HN -0.131 nan 8.300 nan 0.000 0.460 113 T N 1.742 116.393 114.554 0.162 0.000 2.901 113 T HA 0.663 5.013 4.350 -0.000 0.000 0.293 113 T C -3.095 171.825 174.700 0.367 0.000 1.084 113 T CA -1.855 60.364 62.100 0.199 0.000 1.008 113 T CB 1.591 70.539 68.868 0.134 0.000 1.170 113 T HN 0.637 nan 8.240 nan 0.000 0.509 114 P HA -0.127 nan 4.420 nan 0.000 0.252 114 P C -2.675 174.524 177.300 -0.169 0.000 1.065 114 P CA -0.186 62.908 63.100 -0.009 0.000 0.750 114 P CB -0.246 31.537 31.700 0.139 0.000 0.629 115 P HA 0.022 nan 4.420 nan 0.000 0.238 115 P C -0.596 176.010 177.300 -1.156 0.000 1.729 115 P CA 0.752 62.886 63.100 -1.610 0.000 1.055 115 P CB 0.058 30.124 31.700 -2.724 0.000 1.980 116 V N 2.712 122.377 119.914 -0.415 0.000 2.697 116 V HA 0.360 4.480 4.120 -0.000 0.000 0.300 116 V C -0.189 175.697 176.094 -0.348 0.000 1.115 116 V CA -0.825 61.269 62.300 -0.343 0.000 0.912 116 V CB 2.630 34.068 31.823 -0.641 0.000 1.024 116 V HN 0.230 nan 8.190 nan 0.000 0.431 117 V N 0.833 120.664 119.914 -0.139 0.000 2.752 117 V HA 0.587 4.707 4.120 -0.000 0.000 0.302 117 V C -0.638 175.332 176.094 -0.206 0.000 1.133 117 V CA -0.817 61.316 62.300 -0.277 0.000 0.919 117 V CB 2.034 33.678 31.823 -0.298 0.000 1.026 117 V HN 0.747 nan 8.190 nan 0.000 0.429 118 N N 2.055 120.612 118.700 -0.237 0.000 2.458 118 N HA 0.528 5.268 4.740 -0.000 0.000 0.270 118 N C -0.880 174.469 175.510 -0.268 0.000 1.102 118 N CA 0.020 52.959 53.050 -0.184 0.000 0.967 118 N CB 1.961 40.370 38.487 -0.130 0.000 1.078 118 N HN 0.654 nan 8.380 nan 0.000 0.471 119 V N 2.153 121.877 119.914 -0.316 0.000 2.555 119 V HA 0.498 4.618 4.120 -0.000 0.000 0.302 119 V C -0.045 175.841 176.094 -0.347 0.000 1.038 119 V CA -0.570 61.417 62.300 -0.522 0.000 0.887 119 V CB 1.868 33.011 31.823 -1.133 0.000 0.991 119 V HN 0.739 nan 8.190 nan 0.000 0.434 120 T N 0.350 114.697 114.554 -0.344 0.000 2.971 120 T HA 0.574 4.924 4.350 -0.000 0.000 0.304 120 T C -1.155 173.432 174.700 -0.188 0.000 1.038 120 T CA -0.661 61.351 62.100 -0.148 0.000 1.007 120 T CB 0.997 69.825 68.868 -0.067 0.000 1.055 120 T HN 0.446 nan 8.240 nan 0.000 0.451 121 W N 1.540 122.823 121.300 -0.029 0.000 2.332 121 W HA 0.734 5.394 4.660 -0.000 0.000 0.351 121 W C -0.139 176.415 176.519 0.059 0.000 1.195 121 W CA -1.259 56.095 57.345 0.015 0.000 1.334 121 W CB 0.937 30.410 29.460 0.021 0.000 1.206 121 W HN 0.496 nan 8.180 nan 0.000 0.637 122 L N 2.783 124.238 121.223 0.386 0.000 2.514 122 L HA 0.298 4.638 4.340 -0.000 0.000 0.257 122 L C -0.005 176.979 176.870 0.190 0.000 1.101 122 L CA -0.764 54.213 54.840 0.228 0.000 0.911 122 L CB 1.016 43.158 42.059 0.138 0.000 1.162 122 L HN 0.407 nan 8.230 nan 0.000 0.477 123 R N 4.058 124.644 120.500 0.144 0.000 2.459 123 R HA 0.114 4.454 4.340 -0.000 0.000 0.301 123 R C 0.313 176.531 176.300 -0.136 0.000 1.286 123 R CA 0.425 56.451 56.100 -0.123 0.000 1.046 123 R CB -0.179 30.096 30.300 -0.043 0.000 1.071 123 R HN 0.665 nan 8.270 nan 0.000 0.512 124 N N 2.553 121.150 118.700 -0.172 0.000 2.925 124 N HA -0.187 4.553 4.740 -0.000 0.000 0.244 124 N C 0.447 175.943 175.510 -0.023 0.000 1.000 124 N CA 0.904 53.896 53.050 -0.097 0.000 0.895 124 N CB -0.919 37.511 38.487 -0.094 0.000 1.119 124 N HN 0.882 nan 8.380 nan 0.000 0.569 125 G N 0.030 108.835 108.800 0.009 0.000 2.159 125 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.227 125 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.227 125 G C -0.196 174.724 174.900 0.033 0.000 0.986 125 G CA 0.492 45.612 45.100 0.032 0.000 0.651 125 G HN 0.380 nan 8.290 nan 0.000 0.523 126 K N 1.321 121.740 120.400 0.033 0.000 2.425 126 K HA 0.477 4.797 4.320 -0.000 0.000 0.259 126 K C -2.638 174.003 176.600 0.068 0.000 0.978 126 K CA -2.089 54.222 56.287 0.040 0.000 0.883 126 K CB 2.171 34.686 32.500 0.026 0.000 1.110 126 K HN -0.027 nan 8.250 nan 0.000 0.436 127 P HA -0.105 nan 4.420 nan 0.000 0.263 127 P C -1.014 176.350 177.300 0.106 0.000 1.175 127 P CA -0.172 62.988 63.100 0.100 0.000 0.761 127 P CB 0.483 32.227 31.700 0.073 0.000 0.794 128 V N 0.030 120.030 119.914 0.144 0.000 2.668 128 V HA 0.597 4.717 4.120 -0.000 0.000 0.304 128 V C 0.249 176.418 176.094 0.125 0.000 1.071 128 V CA -0.551 61.821 62.300 0.121 0.000 0.894 128 V CB 1.564 33.462 31.823 0.124 0.000 1.008 128 V HN 0.566 nan 8.190 nan 0.000 0.425 129 T N -0.861 113.749 114.554 0.094 0.000 3.331 129 T HA 0.305 4.655 4.350 -0.000 0.000 0.282 129 T C 0.322 175.061 174.700 0.064 0.000 1.010 129 T CA 0.268 62.425 62.100 0.095 0.000 0.928 129 T CB -0.370 68.554 68.868 0.094 0.000 1.154 129 T HN 1.024 nan 8.240 nan 0.000 0.516 130 T N -1.147 113.434 114.554 0.045 0.000 2.912 130 T HA 0.681 5.030 4.350 -0.000 0.000 0.326 130 T C 1.138 175.843 174.700 0.008 0.000 1.080 130 T CA -0.139 61.979 62.100 0.029 0.000 1.000 130 T CB 0.995 69.882 68.868 0.031 0.000 1.008 130 T HN 0.622 nan 8.240 nan 0.000 0.473 131 G N 2.091 110.893 108.800 0.003 0.000 2.428 131 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.199 131 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.199 131 G C 0.162 175.055 174.900 -0.012 0.000 1.005 131 G CA -0.152 44.936 45.100 -0.020 0.000 0.671 131 G HN 1.723 nan 8.290 nan 0.000 0.485 132 V N 1.369 121.290 119.914 0.012 0.000 2.763 132 V HA 0.665 4.785 4.120 -0.000 0.000 0.306 132 V C 0.387 176.537 176.094 0.093 0.000 1.059 132 V CA 0.808 63.148 62.300 0.068 0.000 1.138 132 V CB 1.125 33.044 31.823 0.159 0.000 0.940 132 V HN 1.881 nan 8.190 nan 0.000 0.489 133 S N 2.560 118.340 115.700 0.133 0.000 2.776 133 S HA 0.923 5.393 4.470 -0.000 0.000 0.292 133 S C -0.970 173.656 174.600 0.042 0.000 1.187 133 S CA -0.389 57.878 58.200 0.111 0.000 0.834 133 S CB 2.193 65.480 63.200 0.145 0.000 1.199 133 S HN 1.426 nan 8.310 nan 0.000 0.514 134 E N -0.710 119.461 120.200 -0.047 0.000 2.401 134 E HA 0.462 4.812 4.350 -0.000 0.000 0.283 134 E C -0.833 175.662 176.600 -0.174 0.000 1.053 134 E CA -1.021 55.167 56.400 -0.352 0.000 0.842 134 E CB 0.437 29.585 29.700 -0.920 0.000 1.222 134 E HN 0.797 nan 8.360 nan 0.000 0.429 135 T N -1.039 113.425 114.554 -0.150 0.000 2.766 135 T HA 0.501 4.851 4.350 -0.000 0.000 0.295 135 T C 0.992 175.600 174.700 -0.154 0.000 1.024 135 T CA -0.175 61.917 62.100 -0.012 0.000 1.018 135 T CB 0.894 69.851 68.868 0.148 0.000 1.002 135 T HN 0.898 nan 8.240 nan 0.000 0.532 136 V N -1.375 118.472 119.914 -0.112 0.000 4.219 136 V HA 0.657 4.777 4.120 -0.000 0.000 0.275 136 V C -0.117 175.867 176.094 -0.184 0.000 1.240 136 V CA -1.325 60.841 62.300 -0.223 0.000 0.821 136 V CB -0.265 31.415 31.823 -0.238 0.000 1.250 136 V HN 0.756 nan 8.190 nan 0.000 0.428 137 F N 1.853 121.877 119.950 0.123 0.000 2.424 137 F HA 0.646 5.173 4.527 -0.000 0.000 0.356 137 F C 0.135 176.102 175.800 0.277 0.000 1.110 137 F CA -0.298 57.810 58.000 0.181 0.000 1.161 137 F CB 0.711 39.745 39.000 0.057 0.000 1.115 137 F HN 0.273 nan 8.300 nan 0.000 0.507 138 L N 5.778 127.248 121.223 0.411 0.000 2.325 138 L HA 0.563 4.903 4.340 -0.000 0.000 0.278 138 L C -2.338 174.682 176.870 0.250 0.000 1.023 138 L CA -2.370 52.657 54.840 0.311 0.000 0.811 138 L CB 1.234 43.448 42.059 0.258 0.000 1.249 138 L HN 0.311 nan 8.230 nan 0.000 0.431 139 P HA 0.328 nan 4.420 nan 0.000 0.274 139 P C -1.069 176.170 177.300 -0.102 0.000 1.246 139 P CA -0.414 62.649 63.100 -0.061 0.000 0.795 139 P CB 0.981 32.654 31.700 -0.045 0.000 1.006 140 R N -0.163 120.207 120.500 -0.218 0.000 2.808 140 R HA 0.204 4.544 4.340 -0.000 0.000 0.272 140 R C 1.008 177.134 176.300 -0.290 0.000 0.995 140 R CA -0.634 55.345 56.100 -0.203 0.000 0.917 140 R CB 0.966 31.140 30.300 -0.211 0.000 1.217 140 R HN 0.304 nan 8.270 nan 0.000 0.471 141 E N 1.405 121.443 120.200 -0.269 0.000 2.038 141 E HA -0.220 4.130 4.350 -0.000 0.000 0.195 141 E C 0.842 177.085 176.600 -0.595 0.000 1.000 141 E CA 2.454 58.640 56.400 -0.356 0.000 0.803 141 E CB -0.052 29.517 29.700 -0.218 0.000 0.750 141 E HN 0.656 nan 8.360 nan 0.000 0.448 142 D N -1.233 118.925 120.400 -0.404 0.000 2.351 142 D HA -0.203 4.437 4.640 -0.000 0.000 0.216 142 D C 0.213 176.304 176.300 -0.348 0.000 0.968 142 D CA 1.388 55.182 54.000 -0.344 0.000 0.899 142 D CB -0.215 40.481 40.800 -0.174 0.000 0.907 142 D HN 0.410 nan 8.370 nan 0.000 0.514 143 H N -2.079 116.845 119.070 -0.244 0.000 3.620 143 H HA -0.118 4.438 4.556 -0.000 0.000 0.169 143 H C 0.289 175.281 175.328 -0.561 0.000 0.912 143 H CA 0.597 56.429 56.048 -0.359 0.000 1.226 143 H CB -2.007 27.615 29.762 -0.233 0.000 0.963 143 H HN 0.250 nan 8.280 nan 0.000 0.401 144 L N -0.329 120.666 121.223 -0.379 0.000 2.540 144 L HA 0.436 4.776 4.340 -0.000 0.000 0.215 144 L C 0.642 177.059 176.870 -0.755 0.000 1.204 144 L CA -0.062 54.517 54.840 -0.435 0.000 0.841 144 L CB 0.213 42.148 42.059 -0.207 0.000 1.420 144 L HN -0.141 nan 8.230 nan 0.000 0.519 145 F N -1.274 118.398 119.950 -0.463 0.000 2.588 145 F HA 0.579 5.106 4.527 -0.000 0.000 0.314 145 F C -0.021 175.578 175.800 -0.335 0.000 1.069 145 F CA -0.703 57.029 58.000 -0.446 0.000 0.931 145 F CB 1.820 40.428 39.000 -0.653 0.000 1.260 145 F HN 0.160 nan 8.300 nan 0.000 0.465 146 R N 1.501 122.078 120.500 0.129 0.000 2.664 146 R HA 0.680 5.020 4.340 -0.000 0.000 0.286 146 R C -1.156 175.241 176.300 0.161 0.000 0.967 146 R CA -0.921 55.250 56.100 0.119 0.000 0.933 146 R CB 2.088 32.454 30.300 0.111 0.000 1.146 146 R HN 0.658 nan 8.270 nan 0.000 0.468 147 K N 2.078 122.472 120.400 -0.009 0.000 2.556 147 K HA 0.440 4.760 4.320 -0.000 0.000 0.274 147 K C -1.749 174.570 176.600 -0.469 0.000 0.966 147 K CA -0.614 55.599 56.287 -0.124 0.000 0.865 147 K CB 1.302 33.764 32.500 -0.063 0.000 1.444 147 K HN 0.324 nan 8.250 nan 0.000 0.433 148 F N 1.326 121.200 119.950 -0.128 0.000 2.547 148 F HA 0.385 4.912 4.527 -0.000 0.000 0.316 148 F C -0.536 174.927 175.800 -0.561 0.000 1.121 148 F CA -0.636 57.179 58.000 -0.309 0.000 0.911 148 F CB 1.837 40.639 39.000 -0.329 0.000 1.179 148 F HN 0.482 nan 8.300 nan 0.000 0.443 149 H N 1.505 120.327 119.070 -0.413 0.000 2.538 149 H HA 0.552 5.108 4.556 -0.000 0.000 0.353 149 H C -1.378 173.761 175.328 -0.315 0.000 1.109 149 H CA -0.845 55.012 56.048 -0.318 0.000 1.192 149 H CB 1.394 31.114 29.762 -0.069 0.000 1.555 149 H HN 0.391 nan 8.280 nan 0.000 0.518 150 Y N 1.906 122.392 120.300 0.310 0.000 2.409 150 Y HA 0.427 4.977 4.550 -0.000 0.000 0.339 150 Y C -0.722 175.091 175.900 -0.145 0.000 1.033 150 Y CA -1.230 56.920 58.100 0.084 0.000 1.094 150 Y CB 1.454 39.896 38.460 -0.031 0.000 1.210 150 Y HN 0.404 nan 8.280 nan 0.000 0.456 151 L N 5.732 126.668 121.223 -0.479 0.000 2.415 151 L HA 0.690 5.030 4.340 -0.000 0.000 0.268 151 L C -3.155 173.483 176.870 -0.386 0.000 0.984 151 L CA -2.326 52.083 54.840 -0.717 0.000 0.853 151 L CB 1.616 42.664 42.059 -1.685 0.000 1.215 151 L HN 0.256 nan 8.230 nan 0.000 0.419 152 P HA 0.527 nan 4.420 nan 0.000 0.278 152 P C -1.396 175.901 177.300 -0.004 0.000 1.238 152 P CA 0.035 63.069 63.100 -0.110 0.000 0.794 152 P CB 0.744 32.366 31.700 -0.129 0.000 0.955 153 F N -0.172 119.654 119.950 -0.205 0.000 2.741 153 F HA 0.581 5.108 4.527 -0.000 0.000 0.313 153 F C -2.015 173.752 175.800 -0.056 0.000 1.153 153 F CA -1.611 56.319 58.000 -0.117 0.000 0.931 153 F CB 0.623 39.540 39.000 -0.138 0.000 1.335 153 F HN -0.025 nan 8.300 nan 0.000 0.460 154 L N 1.879 123.167 121.223 0.108 0.000 2.264 154 L HA 0.574 4.914 4.340 -0.000 0.000 0.289 154 L C -2.570 174.481 176.870 0.303 0.000 1.044 154 L CA -1.836 53.023 54.840 0.032 0.000 0.807 154 L CB 0.568 42.652 42.059 0.043 0.000 1.192 154 L HN 0.328 nan 8.230 nan 0.000 0.425 155 P HA 0.154 nan 4.420 nan 0.000 0.271 155 P C -0.512 176.903 177.300 0.192 0.000 1.216 155 P CA -0.186 63.163 63.100 0.415 0.000 0.776 155 P CB 1.277 33.108 31.700 0.219 0.000 0.881 156 S N -0.141 115.688 115.700 0.215 0.000 2.709 156 S HA 0.430 4.900 4.470 -0.000 0.000 0.302 156 S C 0.879 175.541 174.600 0.104 0.000 1.127 156 S CA -0.251 58.013 58.200 0.106 0.000 0.905 156 S CB 1.244 64.504 63.200 0.100 0.000 1.151 156 S HN 0.362 nan 8.310 nan 0.000 0.510 157 T N -0.646 113.959 114.554 0.086 0.000 3.067 157 T HA 0.168 4.518 4.350 -0.000 0.000 0.257 157 T C 0.986 175.733 174.700 0.077 0.000 1.105 157 T CA 1.160 63.335 62.100 0.126 0.000 1.104 157 T CB -0.426 68.504 68.868 0.103 0.000 0.925 157 T HN 0.616 nan 8.240 nan 0.000 0.498 158 E N 1.244 121.470 120.200 0.043 0.000 2.042 158 E HA 0.100 4.450 4.350 -0.000 0.000 0.189 158 E C 0.383 176.960 176.600 -0.039 0.000 0.974 158 E CA 0.636 57.038 56.400 0.003 0.000 0.806 158 E CB 0.129 29.826 29.700 -0.005 0.000 0.769 158 E HN 0.538 nan 8.360 nan 0.000 0.451 159 D N 0.862 121.221 120.400 -0.067 0.000 2.351 159 D HA 0.082 4.722 4.640 -0.000 0.000 0.251 159 D C -0.324 175.839 176.300 -0.228 0.000 1.137 159 D CA -0.040 53.839 54.000 -0.201 0.000 0.879 159 D CB 1.889 42.459 40.800 -0.382 0.000 1.181 159 D HN -0.119 nan 8.370 nan 0.000 0.448 160 V N 2.800 122.560 119.914 -0.256 0.000 2.686 160 V HA 0.184 4.304 4.120 -0.000 0.000 0.295 160 V C -0.714 175.189 176.094 -0.318 0.000 1.057 160 V CA -0.157 61.977 62.300 -0.276 0.000 1.012 160 V CB 0.664 32.331 31.823 -0.260 0.000 1.006 160 V HN 0.398 nan 8.190 nan 0.000 0.477 161 Y N 1.966 122.241 120.300 -0.041 0.000 2.499 161 Y HA 0.585 5.135 4.550 -0.000 0.000 0.347 161 Y C -0.376 175.584 175.900 0.100 0.000 0.987 161 Y CA -1.133 57.012 58.100 0.076 0.000 1.044 161 Y CB 2.046 40.587 38.460 0.136 0.000 1.245 161 Y HN 0.675 nan 8.280 nan 0.000 0.461 162 D N 0.148 120.747 120.400 0.332 0.000 2.738 162 D HA 0.375 5.015 4.640 -0.000 0.000 0.237 162 D C -1.563 174.817 176.300 0.133 0.000 1.123 162 D CA -0.493 53.639 54.000 0.220 0.000 0.856 162 D CB 1.781 42.680 40.800 0.165 0.000 1.552 162 D HN 0.506 nan 8.370 nan 0.000 0.480 163 c N 2.545 121.091 118.600 -0.090 0.000 2.239 163 c HA 0.452 5.022 4.570 -0.000 0.000 0.325 163 c C 0.049 173.928 174.090 -0.352 0.000 1.231 163 c CA -0.620 55.396 56.329 -0.522 0.000 1.652 163 c CB -0.946 41.102 42.510 -0.769 0.000 2.284 163 c HN 0.560 nan 8.230 nan 0.000 0.499 164 R N 5.658 125.958 120.500 -0.334 0.000 2.230 164 R HA 0.561 4.901 4.340 -0.000 0.000 0.337 164 R C -1.227 174.899 176.300 -0.290 0.000 1.063 164 R CA -0.215 55.750 56.100 -0.224 0.000 0.935 164 R CB 0.574 30.797 30.300 -0.127 0.000 1.121 164 R HN 0.676 nan 8.270 nan 0.000 0.486 165 V N 4.150 123.898 119.914 -0.278 0.000 2.483 165 V HA 0.313 4.433 4.120 -0.000 0.000 0.295 165 V C -0.257 175.709 176.094 -0.213 0.000 1.035 165 V CA -0.676 61.446 62.300 -0.297 0.000 0.896 165 V CB 1.809 33.434 31.823 -0.331 0.000 0.986 165 V HN 0.749 nan 8.190 nan 0.000 0.447 166 E N 3.509 123.578 120.200 -0.219 0.000 2.176 166 E HA 0.548 4.898 4.350 -0.000 0.000 0.267 166 E C -1.020 175.436 176.600 -0.239 0.000 0.893 166 E CA -0.510 55.786 56.400 -0.173 0.000 0.761 166 E CB 1.729 31.342 29.700 -0.146 0.000 1.133 166 E HN 0.683 nan 8.360 nan 0.000 0.409 167 H N 2.388 121.288 119.070 -0.283 0.000 2.961 167 H HA 0.131 4.687 4.556 -0.000 0.000 0.371 167 H C -0.407 174.816 175.328 -0.176 0.000 1.190 167 H CA -0.720 55.096 56.048 -0.388 0.000 1.138 167 H CB 0.979 30.543 29.762 -0.329 0.000 1.816 167 H HN 0.685 nan 8.280 nan 0.000 0.551 168 W N 2.096 123.350 121.300 -0.077 0.000 2.961 168 W HA 0.048 4.708 4.660 -0.000 0.000 0.240 168 W C 1.660 178.315 176.519 0.228 0.000 1.305 168 W CA 0.800 58.182 57.345 0.061 0.000 1.465 168 W CB -1.138 28.287 29.460 -0.059 0.000 1.135 168 W HN 0.714 nan 8.180 nan 0.000 0.688 169 G N 1.183 110.358 108.800 0.624 0.000 2.404 169 G HA2 -0.054 3.906 3.960 -0.000 0.000 0.214 169 G HA3 -0.054 3.906 3.960 -0.000 0.000 0.214 169 G C 0.741 175.727 174.900 0.143 0.000 1.189 169 G CA 0.131 45.377 45.100 0.245 0.000 0.789 169 G HN 0.013 nan 8.290 nan 0.000 0.533 170 L N 0.949 122.241 121.223 0.115 0.000 2.452 170 L HA 0.278 4.618 4.340 -0.000 0.000 0.267 170 L C 0.727 177.642 176.870 0.076 0.000 1.188 170 L CA -0.669 54.205 54.840 0.058 0.000 0.821 170 L CB 0.753 42.823 42.059 0.019 0.000 1.102 170 L HN 0.007 nan 8.230 nan 0.000 0.470 171 D N -0.155 120.273 120.400 0.047 0.000 2.271 171 D HA -0.012 4.628 4.640 -0.000 0.000 0.206 171 D C 0.267 176.587 176.300 0.035 0.000 0.967 171 D CA 0.730 54.757 54.000 0.046 0.000 0.867 171 D CB 0.289 41.106 40.800 0.030 0.000 0.960 171 D HN 0.657 nan 8.370 nan 0.000 0.509 172 E N 0.966 121.177 120.200 0.019 0.000 2.314 172 E HA 0.390 4.740 4.350 -0.000 0.000 0.272 172 E C -2.874 173.720 176.600 -0.009 0.000 0.884 172 E CA -2.224 54.180 56.400 0.007 0.000 0.753 172 E CB 1.892 31.592 29.700 -0.000 0.000 1.213 172 E HN -0.257 nan 8.360 nan 0.000 0.432 173 P HA -0.104 nan 4.420 nan 0.000 0.263 173 P C -0.487 176.781 177.300 -0.052 0.000 1.162 173 P CA -0.123 62.949 63.100 -0.048 0.000 0.758 173 P CB 0.291 31.962 31.700 -0.049 0.000 0.773 174 L N 4.610 125.788 121.223 -0.075 0.000 2.290 174 L HA 0.252 4.592 4.340 -0.000 0.000 0.284 174 L C 0.058 176.881 176.870 -0.077 0.000 1.078 174 L CA -0.063 54.736 54.840 -0.070 0.000 0.815 174 L CB -0.011 41.999 42.059 -0.081 0.000 1.162 174 L HN 0.277 nan 8.230 nan 0.000 0.435 175 L N 5.047 126.244 121.223 -0.043 0.000 2.313 175 L HA 0.466 4.806 4.340 -0.000 0.000 0.283 175 L C -0.159 176.721 176.870 0.017 0.000 1.013 175 L CA -0.490 54.339 54.840 -0.019 0.000 0.816 175 L CB 1.351 43.418 42.059 0.014 0.000 1.236 175 L HN 0.518 nan 8.230 nan 0.000 0.419 176 K N 1.868 122.285 120.400 0.028 0.000 2.339 176 K HA 0.325 4.645 4.320 -0.000 0.000 0.264 176 K C -0.749 175.983 176.600 0.220 0.000 0.986 176 K CA -0.844 55.505 56.287 0.103 0.000 0.866 176 K CB 0.736 33.283 32.500 0.079 0.000 1.103 176 K HN 0.390 nan 8.250 nan 0.000 0.441 177 H N 2.146 121.280 119.070 0.108 0.000 2.929 177 H HA 0.037 4.593 4.556 -0.000 0.000 0.317 177 H C -1.370 174.110 175.328 0.254 0.000 1.031 177 H CA 0.692 56.824 56.048 0.140 0.000 1.466 177 H CB 0.278 30.079 29.762 0.065 0.000 1.482 177 H HN 0.483 nan 8.280 nan 0.000 0.561 178 W N 5.795 127.119 121.300 0.039 0.000 2.538 178 W HA 0.288 4.948 4.660 0.000 0.000 0.322 178 W C -0.899 175.614 176.519 -0.010 0.000 1.028 178 W CA -0.735 56.648 57.345 0.064 0.000 1.228 178 W CB 0.715 30.256 29.460 0.134 0.000 1.356 178 W HN 0.705 nan 8.180 nan 0.000 0.452 179 E N 4.392 124.091 120.200 -0.834 0.000 2.263 179 E HA 0.438 4.788 4.350 -0.000 0.000 0.264 179 E C -1.434 174.230 176.600 -1.561 0.000 0.923 179 E CA -1.098 54.769 56.400 -0.890 0.000 0.802 179 E CB 1.783 31.214 29.700 -0.448 0.000 1.228 179 E HN 0.320 nan 8.360 nan 0.000 0.417 180 F N 3.124 122.439 119.950 -1.059 0.000 2.439 180 F HA 0.242 4.769 4.527 -0.000 0.000 0.356 180 F C -0.547 175.067 175.800 -0.310 0.000 1.161 180 F CA -0.558 57.064 58.000 -0.630 0.000 1.151 180 F CB -0.120 38.827 39.000 -0.088 0.000 1.222 180 F HN 0.437 nan 8.300 nan 0.000 0.558 181 D N 0.000 119.909 120.400 -0.819 0.000 6.856 181 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 181 D CA 0.000 53.597 54.000 -0.671 0.000 0.868 181 D CB 0.000 40.580 40.800 -0.366 0.000 0.688 181 D HN 0.000 nan 8.370 nan 0.000 0.683