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 2w2a_1_B DATA FIRST_RESID 2 DATA SEQUENCE TKTFKTLDDF LGTHFIYTYD NGWEYEWYAK NDHTVDYRIH GGMVAGRWVT DATA SEQUENCE DQKADIVMLT EGIYKISWTE PTGTDVALDF MPNEKKLHGT IFFPKWVEEH DATA SEQUENCE PEITVTYQNE HIDLMEQSRE KYATYPKLVV PEFANITYMG DAGQNNEDVI DATA SEQUENCE SEAPYKEMPN DIRNGKYFDQ NYHRL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.708 174.700 0.013 0.000 1.109 2 T CA 0.000 62.114 62.100 0.023 0.000 1.349 2 T CB 0.000 68.903 68.868 0.059 0.000 0.612 3 K N 0.621 120.998 120.400 -0.039 0.000 2.319 3 K HA 0.525 4.840 4.320 -0.008 0.000 0.265 3 K C -0.427 176.135 176.600 -0.064 0.000 1.000 3 K CA -0.286 55.939 56.287 -0.102 0.000 0.943 3 K CB 0.213 32.574 32.500 -0.232 0.000 0.950 3 K HN 0.453 nan 8.250 nan 0.000 0.485 4 T N 2.842 117.372 114.554 -0.039 0.000 2.806 4 T HA 0.274 4.619 4.350 -0.008 0.000 0.290 4 T C -0.601 174.114 174.700 0.026 0.000 0.966 4 T CA -0.473 61.673 62.100 0.077 0.000 1.060 4 T CB 0.060 68.977 68.868 0.082 0.000 0.927 4 T HN 0.326 nan 8.240 nan 0.000 0.485 5 F N 2.527 122.569 119.950 0.153 0.000 2.420 5 F HA 0.381 4.903 4.527 -0.009 0.000 0.352 5 F C 1.478 177.410 175.800 0.220 0.000 1.108 5 F CA -0.311 57.828 58.000 0.232 0.000 1.162 5 F CB 1.083 40.308 39.000 0.374 0.000 1.118 5 F HN 0.542 nan 8.300 nan 0.000 0.510 6 K N 0.123 120.726 120.400 0.338 0.000 2.550 6 K HA 0.109 4.424 4.320 -0.008 0.000 0.205 6 K C 0.424 177.169 176.600 0.243 0.000 1.429 6 K CA 0.322 56.745 56.287 0.226 0.000 0.997 6 K CB 0.907 33.483 32.500 0.126 0.000 1.328 6 K HN 0.688 nan 8.250 nan 0.000 0.546 7 T N -1.586 113.146 114.554 0.297 0.000 2.940 7 T HA 0.248 4.593 4.350 -0.008 0.000 0.288 7 T C 0.838 175.797 174.700 0.431 0.000 1.045 7 T CA -0.822 61.444 62.100 0.278 0.000 1.018 7 T CB 1.574 70.542 68.868 0.167 0.000 1.151 7 T HN -0.076 nan 8.240 nan 0.000 0.529 8 L N 0.756 122.198 121.223 0.365 0.000 2.083 8 L HA 0.050 4.385 4.340 -0.008 0.000 0.209 8 L C 2.093 179.095 176.870 0.219 0.000 1.083 8 L CA 2.228 57.278 54.840 0.349 0.000 0.752 8 L CB -1.106 41.112 42.059 0.266 0.000 0.899 8 L HN 0.961 nan 8.230 nan 0.000 0.433 9 D N -0.958 119.538 120.400 0.160 0.000 2.144 9 D HA -0.217 4.418 4.640 -0.008 0.000 0.199 9 D C 1.657 177.999 176.300 0.070 0.000 0.984 9 D CA 1.302 55.356 54.000 0.091 0.000 0.834 9 D CB -0.001 40.837 40.800 0.062 0.000 0.955 9 D HN 0.410 nan 8.370 nan 0.000 0.465 10 D N -0.753 119.713 120.400 0.109 0.000 2.149 10 D HA -0.169 4.466 4.640 -0.008 0.000 0.198 10 D C 1.643 178.056 176.300 0.188 0.000 0.990 10 D CA 0.622 54.659 54.000 0.062 0.000 0.839 10 D CB -0.348 40.506 40.800 0.089 0.000 0.948 10 D HN 0.317 nan 8.370 nan 0.000 0.460 11 F N 1.215 121.172 119.950 0.012 0.000 2.149 11 F HA 0.097 4.620 4.527 -0.006 0.000 0.294 11 F C 0.789 176.564 175.800 -0.041 0.000 1.095 11 F CA 0.260 58.183 58.000 -0.128 0.000 1.276 11 F CB -0.201 38.174 39.000 -1.043 0.000 1.023 11 F HN -0.225 nan 8.300 nan 0.000 0.480 12 L N 0.860 122.024 121.223 -0.099 0.000 2.525 12 L HA 0.180 4.515 4.340 -0.008 0.000 0.278 12 L C 1.491 178.242 176.870 -0.199 0.000 1.218 12 L CA 0.732 55.456 54.840 -0.193 0.000 0.878 12 L CB -0.410 41.617 42.059 -0.055 0.000 1.127 12 L HN 0.593 nan 8.230 nan 0.000 0.492 13 G N 1.731 110.384 108.800 -0.246 0.000 2.176 13 G HA2 -0.248 3.707 3.960 -0.008 0.000 0.253 13 G HA3 -0.248 3.707 3.960 -0.008 0.000 0.253 13 G C 0.320 175.168 174.900 -0.086 0.000 0.979 13 G CA 0.138 45.174 45.100 -0.107 0.000 0.641 13 G HN 0.576 nan 8.290 nan 0.000 0.530 14 T N 0.821 115.252 114.554 -0.205 0.000 2.856 14 T HA 0.499 4.844 4.350 -0.008 0.000 0.292 14 T C -0.166 174.450 174.700 -0.139 0.000 0.980 14 T CA -0.018 61.903 62.100 -0.299 0.000 1.091 14 T CB 1.373 69.968 68.868 -0.454 0.000 0.936 14 T HN 0.400 nan 8.240 nan 0.000 0.503 15 H N 2.778 121.655 119.070 -0.322 0.000 2.511 15 H HA 0.468 5.019 4.556 -0.008 0.000 0.328 15 H C -1.375 173.962 175.328 0.014 0.000 1.044 15 H CA -0.937 55.108 56.048 -0.005 0.000 1.212 15 H CB 0.417 30.139 29.762 -0.067 0.000 1.428 15 H HN 0.435 nan 8.280 nan 0.000 0.483 16 F N 5.120 125.339 119.950 0.449 0.000 2.508 16 F HA 0.439 4.961 4.527 -0.008 0.000 0.325 16 F C -0.117 175.965 175.800 0.470 0.000 1.090 16 F CA -0.783 57.506 58.000 0.482 0.000 0.945 16 F CB 1.655 41.105 39.000 0.751 0.000 1.156 16 F HN 0.358 nan 8.300 nan 0.000 0.463 17 I N 3.360 124.284 120.570 0.589 0.000 2.509 17 I HA 0.441 4.606 4.170 -0.008 0.000 0.293 17 I C -1.304 175.070 176.117 0.428 0.000 1.020 17 I CA -1.054 60.462 61.300 0.360 0.000 1.088 17 I CB 1.776 39.858 38.000 0.136 0.000 1.267 17 I HN 0.550 nan 8.210 nan 0.000 0.430 18 Y N 1.767 122.216 120.300 0.248 0.000 2.562 18 Y HA 0.789 5.335 4.550 -0.007 0.000 0.345 18 Y C -0.775 175.127 175.900 0.003 0.000 1.045 18 Y CA -1.041 57.108 58.100 0.083 0.000 1.028 18 Y CB 1.473 39.913 38.460 -0.034 0.000 1.297 18 Y HN 0.326 nan 8.280 nan 0.000 0.463 19 T N 1.795 116.373 114.554 0.040 0.000 2.841 19 T HA 0.460 4.805 4.350 -0.008 0.000 0.283 19 T C -1.077 173.544 174.700 -0.132 0.000 1.000 19 T CA -0.719 61.389 62.100 0.014 0.000 0.977 19 T CB 0.759 69.667 68.868 0.066 0.000 0.979 19 T HN 0.549 nan 8.240 nan 0.000 0.446 20 Y N 0.814 121.168 120.300 0.089 0.000 2.408 20 Y HA 0.243 4.788 4.550 -0.009 0.000 0.324 20 Y C 1.823 177.684 175.900 -0.064 0.000 1.302 20 Y CA -0.682 57.415 58.100 -0.005 0.000 1.384 20 Y CB 0.510 38.946 38.460 -0.041 0.000 1.367 20 Y HN 0.680 nan 8.280 nan 0.000 0.525 21 D N -0.035 120.406 120.400 0.070 0.000 2.149 21 D HA -0.228 4.407 4.640 -0.008 0.000 0.198 21 D C 1.570 177.805 176.300 -0.109 0.000 0.990 21 D CA 1.523 55.505 54.000 -0.030 0.000 0.839 21 D CB -0.036 40.739 40.800 -0.042 0.000 0.948 21 D HN 0.484 nan 8.370 nan 0.000 0.460 22 N N -0.845 117.706 118.700 -0.249 0.000 2.512 22 N HA -0.057 4.678 4.740 -0.008 0.000 0.183 22 N C 1.235 176.563 175.510 -0.303 0.000 1.073 22 N CA 1.279 54.070 53.050 -0.433 0.000 0.911 22 N CB 0.393 38.282 38.487 -0.997 0.000 0.964 22 N HN 0.406 nan 8.380 nan 0.000 0.447 23 G N -0.865 107.867 108.800 -0.112 0.000 2.179 23 G HA2 -0.183 3.772 3.960 -0.008 0.000 0.220 23 G HA3 -0.183 3.772 3.960 -0.008 0.000 0.220 23 G C -0.304 174.750 174.900 0.257 0.000 0.990 23 G CA -0.208 44.928 45.100 0.059 0.000 0.646 23 G HN 0.151 nan 8.290 nan 0.000 0.517 24 W N 1.447 122.875 121.300 0.214 0.000 2.223 24 W HA 0.613 5.268 4.660 -0.008 0.000 0.334 24 W C 0.643 177.400 176.519 0.397 0.000 1.334 24 W CA -0.601 56.923 57.345 0.299 0.000 1.246 24 W CB 0.231 29.893 29.460 0.337 0.000 1.184 24 W HN 0.279 nan 8.180 nan 0.000 0.563 25 E N 1.659 122.209 120.200 0.582 0.000 2.176 25 E HA 0.328 4.673 4.350 -0.008 0.000 0.267 25 E C -1.454 175.449 176.600 0.505 0.000 0.893 25 E CA -0.553 56.090 56.400 0.407 0.000 0.761 25 E CB 0.997 30.802 29.700 0.174 0.000 1.133 25 E HN 0.201 nan 8.360 nan 0.000 0.409 26 Y N 1.411 121.705 120.300 -0.010 0.000 2.509 26 Y HA 0.422 4.968 4.550 -0.007 0.000 0.341 26 Y C -0.193 175.547 175.900 -0.267 0.000 1.038 26 Y CA -1.057 56.977 58.100 -0.110 0.000 1.089 26 Y CB 1.977 40.315 38.460 -0.205 0.000 1.241 26 Y HN 0.478 nan 8.280 nan 0.000 0.468 27 E N 1.652 121.999 120.200 0.245 0.000 2.292 27 E HA 0.423 4.768 4.350 -0.008 0.000 0.272 27 E C -2.182 174.857 176.600 0.731 0.000 0.881 27 E CA -0.655 56.005 56.400 0.433 0.000 0.754 27 E CB 1.896 31.882 29.700 0.478 0.000 1.201 27 E HN 0.671 nan 8.360 nan 0.000 0.425 28 W N 5.242 126.953 121.300 0.686 0.000 3.372 28 W HA 0.446 5.103 4.660 -0.007 0.000 0.315 28 W C -2.332 174.636 176.519 0.748 0.000 1.223 28 W CA -0.622 57.164 57.345 0.735 0.000 1.202 28 W CB 1.417 31.401 29.460 0.873 0.000 1.367 28 W HN 0.505 nan 8.180 nan 0.000 0.531 29 Y N 4.800 124.956 120.300 -0.241 0.000 2.346 29 Y HA 0.694 5.239 4.550 -0.008 0.000 0.332 29 Y C -0.686 174.650 175.900 -0.940 0.000 0.985 29 Y CA -1.548 56.349 58.100 -0.338 0.000 1.112 29 Y CB 1.572 39.923 38.460 -0.182 0.000 1.170 29 Y HN 0.615 nan 8.280 nan 0.000 0.447 30 A N 6.976 129.181 122.820 -1.025 0.000 2.805 30 A HA 0.238 4.553 4.320 -0.008 0.000 0.301 30 A C 1.288 178.203 177.584 -1.115 0.000 1.557 30 A CA -0.175 51.255 52.037 -1.011 0.000 1.254 30 A CB -0.363 18.239 19.000 -0.664 0.000 1.114 30 A HN 0.973 nan 8.150 nan 0.000 0.553 31 K N 1.706 121.320 120.400 -1.311 0.000 2.057 31 K HA -0.140 4.175 4.320 -0.008 0.000 0.206 31 K C 0.670 176.922 176.600 -0.580 0.000 1.050 31 K CA 1.888 57.445 56.287 -1.217 0.000 0.935 31 K CB -0.035 31.975 32.500 -0.817 0.000 0.715 31 K HN 0.926 nan 8.250 nan 0.000 0.439 32 N N -1.667 116.752 118.700 -0.469 0.000 3.364 32 N HA -0.030 4.705 4.740 -0.008 0.000 0.294 32 N C -0.547 174.836 175.510 -0.213 0.000 1.562 32 N CA -0.227 52.642 53.050 -0.301 0.000 0.862 32 N CB 0.164 38.475 38.487 -0.293 0.000 1.691 32 N HN -0.074 nan 8.380 nan 0.000 0.572 33 D N -1.505 118.859 120.400 -0.059 0.000 2.392 33 D HA -0.173 4.462 4.640 -0.008 0.000 0.228 33 D C 0.275 176.670 176.300 0.159 0.000 1.003 33 D CA 1.261 55.315 54.000 0.089 0.000 0.917 33 D CB -0.499 40.391 40.800 0.150 0.000 0.890 33 D HN 0.765 nan 8.370 nan 0.000 0.532 34 H N -2.687 116.391 119.070 0.013 0.000 3.297 34 H HA 0.311 4.862 4.556 -0.009 0.000 0.254 34 H C -0.793 174.528 175.328 -0.010 0.000 1.192 34 H CA -0.456 55.610 56.048 0.030 0.000 1.058 34 H CB -0.197 29.583 29.762 0.030 0.000 1.777 34 H HN -0.126 nan 8.280 nan 0.000 0.696 35 T N 2.114 116.479 114.554 -0.316 0.000 2.971 35 T HA 0.481 4.826 4.350 -0.008 0.000 0.304 35 T C -0.378 174.089 174.700 -0.389 0.000 1.038 35 T CA -0.545 61.358 62.100 -0.329 0.000 1.007 35 T CB 2.603 71.216 68.868 -0.425 0.000 1.055 35 T HN 0.321 nan 8.240 nan 0.000 0.451 36 V N -0.512 119.166 119.914 -0.394 0.000 2.823 36 V HA 0.902 5.017 4.120 -0.008 0.000 0.312 36 V C -1.542 174.290 176.094 -0.436 0.000 1.072 36 V CA -0.917 61.038 62.300 -0.576 0.000 0.937 36 V CB 2.329 33.777 31.823 -0.624 0.000 1.013 36 V HN 0.723 nan 8.190 nan 0.000 0.430 37 D N 2.649 122.809 120.400 -0.400 0.000 2.350 37 D HA 0.714 5.349 4.640 -0.008 0.000 0.245 37 D C -0.978 175.347 176.300 0.041 0.000 1.036 37 D CA 0.212 54.142 54.000 -0.117 0.000 0.848 37 D CB 2.026 42.870 40.800 0.073 0.000 1.307 37 D HN 0.919 nan 8.370 nan 0.000 0.469 38 Y N -1.310 119.061 120.300 0.118 0.000 2.625 38 Y HA 0.739 5.285 4.550 -0.008 0.000 0.338 38 Y C -1.246 174.833 175.900 0.298 0.000 1.123 38 Y CA -1.318 56.950 58.100 0.281 0.000 1.046 38 Y CB 1.883 40.619 38.460 0.460 0.000 1.299 38 Y HN 0.288 nan 8.280 nan 0.000 0.464 39 R N 2.635 123.449 120.500 0.523 0.000 2.515 39 R HA 0.618 4.953 4.340 -0.008 0.000 0.278 39 R C -2.351 173.964 176.300 0.025 0.000 1.107 39 R CA -0.525 55.710 56.100 0.225 0.000 0.945 39 R CB 1.563 31.900 30.300 0.062 0.000 1.219 39 R HN 0.894 nan 8.270 nan 0.000 0.434 40 I N 4.616 125.107 120.570 -0.132 0.000 2.354 40 I HA 0.274 4.439 4.170 -0.008 0.000 0.292 40 I C 0.700 176.562 176.117 -0.424 0.000 0.989 40 I CA -0.778 60.310 61.300 -0.353 0.000 1.188 40 I CB 1.716 39.490 38.000 -0.378 0.000 1.342 40 I HN 0.716 nan 8.210 nan 0.000 0.457 41 H N 4.192 123.167 119.070 -0.159 0.000 2.604 41 H HA 0.290 4.841 4.556 -0.009 0.000 0.273 41 H C 0.842 176.131 175.328 -0.066 0.000 0.971 41 H CA 0.195 56.191 56.048 -0.087 0.000 1.249 41 H CB 1.428 31.159 29.762 -0.052 0.000 1.449 41 H HN 0.708 nan 8.280 nan 0.000 0.512 42 G N -0.970 107.846 108.800 0.027 0.000 2.672 42 G HA2 0.496 4.451 3.960 -0.008 0.000 0.292 42 G HA3 0.496 4.451 3.960 -0.008 0.000 0.292 42 G C -0.178 174.437 174.900 -0.475 0.000 1.375 42 G CA -0.116 44.946 45.100 -0.062 0.000 0.890 42 G HN 0.474 nan 8.290 nan 0.000 0.476 43 G N -0.389 107.775 108.800 -1.059 0.000 2.587 43 G HA2 -0.078 3.877 3.960 -0.008 0.000 0.212 43 G HA3 -0.078 3.877 3.960 -0.008 0.000 0.212 43 G C 1.152 175.508 174.900 -0.905 0.000 1.327 43 G CA 0.639 44.593 45.100 -1.909 0.000 0.898 43 G HN 1.414 nan 8.290 nan 0.000 0.551 44 M N -0.245 118.851 119.600 -0.840 0.000 2.144 44 M HA -0.071 4.404 4.480 -0.008 0.000 0.260 44 M C 1.948 178.062 176.300 -0.310 0.000 1.067 44 M CA 3.143 58.173 55.300 -0.450 0.000 1.095 44 M CB -0.232 32.122 32.600 -0.410 0.000 1.365 44 M HN 1.326 nan 8.290 nan 0.000 0.406 45 V N -2.196 117.554 119.914 -0.273 0.000 2.915 45 V HA 0.564 4.679 4.120 -0.008 0.000 0.364 45 V C 0.357 176.360 176.094 -0.151 0.000 1.354 45 V CA -0.487 61.720 62.300 -0.155 0.000 1.213 45 V CB -1.256 30.536 31.823 -0.052 0.000 1.268 45 V HN 0.289 nan 8.190 nan 0.000 0.557 46 A N 0.875 123.570 122.820 -0.210 0.000 2.566 46 A HA 0.507 4.822 4.320 -0.008 0.000 0.245 46 A C 1.648 179.178 177.584 -0.091 0.000 1.056 46 A CA 1.189 53.122 52.037 -0.174 0.000 0.757 46 A CB -0.593 18.308 19.000 -0.164 0.000 0.979 46 A HN 2.104 nan 8.150 nan 0.000 0.508 47 G N 1.662 110.416 108.800 -0.078 0.000 2.278 47 G HA2 -0.212 3.743 3.960 -0.008 0.000 0.210 47 G HA3 -0.212 3.743 3.960 -0.008 0.000 0.210 47 G C 0.539 175.515 174.900 0.126 0.000 1.000 47 G CA 0.223 45.324 45.100 0.003 0.000 0.635 47 G HN 1.064 nan 8.290 nan 0.000 0.495 48 R N 1.081 121.643 120.500 0.105 0.000 2.537 48 R HA 0.444 4.779 4.340 -0.008 0.000 0.280 48 R C 0.156 176.630 176.300 0.290 0.000 1.058 48 R CA 0.126 56.337 56.100 0.185 0.000 1.057 48 R CB 0.120 30.514 30.300 0.155 0.000 0.973 48 R HN 0.617 nan 8.270 nan 0.000 0.438 49 W N 2.682 123.985 121.300 0.006 0.000 3.167 49 W HA 0.579 5.234 4.660 -0.009 0.000 0.324 49 W C -2.264 174.233 176.519 -0.038 0.000 1.230 49 W CA -1.009 56.302 57.345 -0.057 0.000 1.184 49 W CB 0.514 29.947 29.460 -0.046 0.000 1.414 49 W HN 0.235 nan 8.180 nan 0.000 0.551 50 V N 2.276 122.072 119.914 -0.197 0.000 2.733 50 V HA 0.570 4.685 4.120 -0.008 0.000 0.306 50 V C -0.110 175.897 176.094 -0.145 0.000 1.084 50 V CA -0.548 61.543 62.300 -0.349 0.000 0.905 50 V CB 1.935 33.333 31.823 -0.707 0.000 1.010 50 V HN 0.716 nan 8.190 nan 0.000 0.424 51 T N -0.829 113.690 114.554 -0.058 0.000 2.908 51 T HA 0.652 4.997 4.350 -0.008 0.000 0.290 51 T C -0.311 174.337 174.700 -0.087 0.000 1.034 51 T CA -0.400 61.697 62.100 -0.005 0.000 1.010 51 T CB 1.768 70.720 68.868 0.140 0.000 1.068 51 T HN 0.665 nan 8.240 nan 0.000 0.481 52 D N -0.412 119.930 120.400 -0.096 0.000 2.981 52 D HA -0.139 4.496 4.640 -0.008 0.000 0.223 52 D C 0.025 176.253 176.300 -0.120 0.000 1.151 52 D CA 1.089 55.026 54.000 -0.105 0.000 0.827 52 D CB -0.984 39.778 40.800 -0.063 0.000 1.101 52 D HN 0.834 nan 8.370 nan 0.000 0.426 53 Q N 1.097 120.791 119.800 -0.176 0.000 2.286 53 Q HA 0.140 4.475 4.340 -0.008 0.000 0.267 53 Q C -0.213 175.694 176.000 -0.154 0.000 1.028 53 Q CA 0.035 55.727 55.803 -0.185 0.000 0.901 53 Q CB 0.650 29.189 28.738 -0.332 0.000 1.183 53 Q HN -0.141 nan 8.270 nan 0.000 0.392 54 K N 2.627 123.008 120.400 -0.032 0.000 2.350 54 K HA 0.613 4.928 4.320 -0.008 0.000 0.279 54 K C -0.854 175.817 176.600 0.117 0.000 1.027 54 K CA 0.039 56.358 56.287 0.053 0.000 0.969 54 K CB 1.097 33.659 32.500 0.105 0.000 0.954 54 K HN 0.718 nan 8.250 nan 0.000 0.474 55 A N 2.056 124.973 122.820 0.161 0.000 2.587 55 A HA 0.330 4.645 4.320 -0.008 0.000 0.293 55 A C -1.378 176.367 177.584 0.268 0.000 1.087 55 A CA -0.837 51.369 52.037 0.282 0.000 0.692 55 A CB 1.310 20.505 19.000 0.324 0.000 1.291 55 A HN 0.639 nan 8.150 nan 0.000 0.407 56 D N 0.616 121.187 120.400 0.285 0.000 2.249 56 D HA 0.575 5.210 4.640 -0.008 0.000 0.246 56 D C -0.713 175.746 176.300 0.266 0.000 1.114 56 D CA 0.195 54.334 54.000 0.232 0.000 0.854 56 D CB 0.393 41.303 40.800 0.182 0.000 1.132 56 D HN 0.374 nan 8.370 nan 0.000 0.461 57 I N 4.875 125.592 120.570 0.244 0.000 2.447 57 I HA 0.349 4.514 4.170 -0.008 0.000 0.287 57 I C -0.550 175.697 176.117 0.216 0.000 1.023 57 I CA -1.074 60.391 61.300 0.274 0.000 1.083 57 I CB 1.615 39.810 38.000 0.325 0.000 1.245 57 I HN 0.221 nan 8.210 nan 0.000 0.434 58 V N 3.058 123.083 119.914 0.186 0.000 3.040 58 V HA 0.611 4.726 4.120 -0.008 0.000 0.312 58 V C -0.529 175.651 176.094 0.142 0.000 1.115 58 V CA -0.978 61.409 62.300 0.145 0.000 0.998 58 V CB 2.164 34.042 31.823 0.092 0.000 1.042 58 V HN 0.812 nan 8.190 nan 0.000 0.433 59 M N 2.802 122.480 119.600 0.130 0.000 2.108 59 M HA 0.457 4.932 4.480 -0.008 0.000 0.354 59 M C 0.119 176.378 176.300 -0.069 0.000 1.229 59 M CA -0.426 54.881 55.300 0.012 0.000 1.081 59 M CB 1.154 33.796 32.600 0.069 0.000 1.606 59 M HN 0.848 nan 8.290 nan 0.000 0.467 60 L N 2.574 123.708 121.223 -0.149 0.000 2.072 60 L HA 0.055 4.390 4.340 -0.008 0.000 0.205 60 L C 1.191 177.995 176.870 -0.110 0.000 1.079 60 L CA 0.867 55.640 54.840 -0.111 0.000 0.752 60 L CB -0.289 41.694 42.059 -0.127 0.000 0.906 60 L HN 0.778 nan 8.230 nan 0.000 0.436 61 T N -2.045 112.410 114.554 -0.165 0.000 2.749 61 T HA 0.070 4.415 4.350 -0.008 0.000 0.310 61 T C -1.417 173.177 174.700 -0.177 0.000 1.496 61 T CA -0.748 61.276 62.100 -0.126 0.000 1.006 61 T CB 1.403 70.214 68.868 -0.095 0.000 1.457 61 T HN 0.162 nan 8.240 nan 0.000 0.497 62 E N 0.593 120.732 120.200 -0.101 0.000 2.868 62 E HA 0.231 4.576 4.350 -0.008 0.000 0.246 62 E C 1.185 177.709 176.600 -0.127 0.000 0.962 62 E CA 1.593 57.949 56.400 -0.073 0.000 0.955 62 E CB -0.630 29.064 29.700 -0.011 0.000 0.903 62 E HN 1.139 nan 8.360 nan 0.000 0.524 63 G N 4.355 113.044 108.800 -0.185 0.000 2.162 63 G HA2 -0.210 3.745 3.960 -0.008 0.000 0.260 63 G HA3 -0.210 3.745 3.960 -0.008 0.000 0.260 63 G C 0.037 174.637 174.900 -0.499 0.000 0.976 63 G CA 0.241 45.259 45.100 -0.136 0.000 0.655 63 G HN 0.493 nan 8.290 nan 0.000 0.533 64 I N 0.150 120.203 120.570 -0.862 0.000 2.466 64 I HA 0.552 4.717 4.170 -0.008 0.000 0.289 64 I C -0.601 174.962 176.117 -0.923 0.000 1.026 64 I CA -1.504 59.397 61.300 -0.666 0.000 1.078 64 I CB 1.268 39.077 38.000 -0.319 0.000 1.249 64 I HN 0.062 nan 8.210 nan 0.000 0.429 65 Y N 4.068 124.198 120.300 -0.283 0.000 2.425 65 Y HA 0.530 5.076 4.550 -0.006 0.000 0.344 65 Y C 0.093 175.846 175.900 -0.244 0.000 0.969 65 Y CA -0.849 57.004 58.100 -0.410 0.000 1.052 65 Y CB 2.358 40.135 38.460 -1.138 0.000 1.215 65 Y HN 0.430 nan 8.280 nan 0.000 0.451 66 K N 3.449 123.852 120.400 0.006 0.000 2.345 66 K HA 0.750 5.065 4.320 -0.008 0.000 0.255 66 K C -1.918 174.772 176.600 0.149 0.000 0.934 66 K CA -0.601 55.712 56.287 0.042 0.000 0.801 66 K CB 1.014 33.517 32.500 0.004 0.000 1.137 66 K HN 0.697 nan 8.250 nan 0.000 0.424 67 I N 2.337 123.032 120.570 0.208 0.000 2.436 67 I HA 0.264 4.429 4.170 -0.008 0.000 0.289 67 I C -0.810 175.499 176.117 0.319 0.000 1.010 67 I CA -0.293 61.232 61.300 0.375 0.000 1.098 67 I CB 2.233 40.616 38.000 0.638 0.000 1.266 67 I HN 0.440 nan 8.210 nan 0.000 0.434 68 S N 5.201 121.104 115.700 0.339 0.000 2.502 68 S HA 0.781 5.246 4.470 -0.008 0.000 0.304 68 S C -1.412 173.435 174.600 0.412 0.000 1.097 68 S CA -0.682 57.656 58.200 0.230 0.000 1.045 68 S CB 1.190 64.473 63.200 0.139 0.000 1.019 68 S HN 0.658 nan 8.310 nan 0.000 0.481 69 W N 0.670 122.058 121.300 0.147 0.000 3.066 69 W HA 0.750 5.406 4.660 -0.008 0.000 0.330 69 W C -1.396 175.197 176.519 0.125 0.000 1.253 69 W CA -0.680 56.754 57.345 0.149 0.000 1.187 69 W CB 0.768 30.348 29.460 0.201 0.000 1.434 69 W HN 0.508 nan 8.180 nan 0.000 0.572 70 T N 1.417 116.201 114.554 0.383 0.000 2.893 70 T HA 0.488 4.833 4.350 -0.008 0.000 0.291 70 T C -1.039 173.889 174.700 0.381 0.000 1.028 70 T CA -0.424 61.827 62.100 0.251 0.000 0.995 70 T CB 1.366 70.316 68.868 0.137 0.000 1.051 70 T HN 0.572 nan 8.240 nan 0.000 0.470 71 E N 3.268 123.660 120.200 0.320 0.000 2.222 71 E HA 0.297 4.642 4.350 -0.008 0.000 0.267 71 E C -1.779 174.965 176.600 0.239 0.000 0.963 71 E CA -2.260 54.343 56.400 0.338 0.000 0.837 71 E CB 1.520 31.448 29.700 0.381 0.000 1.183 71 E HN 0.336 nan 8.360 nan 0.000 0.403 72 P HA -0.173 nan 4.420 nan 0.000 0.220 72 P C 1.184 178.628 177.300 0.240 0.000 1.144 72 P CA 1.462 64.666 63.100 0.173 0.000 0.800 72 P CB 0.014 31.790 31.700 0.127 0.000 0.772 73 T N -5.896 108.843 114.554 0.309 0.000 3.088 73 T HA 0.249 4.594 4.350 -0.008 0.000 0.259 73 T C 1.646 176.623 174.700 0.460 0.000 1.122 73 T CA 0.781 63.173 62.100 0.486 0.000 1.095 73 T CB -0.623 68.455 68.868 0.351 0.000 0.930 73 T HN 0.230 nan 8.240 nan 0.000 0.508 74 G N 0.659 109.631 108.800 0.287 0.000 2.213 74 G HA2 -0.225 3.730 3.960 -0.008 0.000 0.226 74 G HA3 -0.225 3.730 3.960 -0.008 0.000 0.226 74 G C 0.244 175.224 174.900 0.132 0.000 0.992 74 G CA -0.023 45.205 45.100 0.214 0.000 0.632 74 G HN 0.685 nan 8.290 nan 0.000 0.511 75 T N 2.511 117.137 114.554 0.119 0.000 2.928 75 T HA 0.438 4.783 4.350 -0.008 0.000 0.305 75 T C -0.240 174.454 174.700 -0.010 0.000 1.035 75 T CA 0.451 62.564 62.100 0.021 0.000 1.145 75 T CB 1.054 69.915 68.868 -0.011 0.000 0.963 75 T HN 0.258 nan 8.240 nan 0.000 0.545 76 D N 2.043 122.415 120.400 -0.047 0.000 2.163 76 D HA 0.546 5.181 4.640 -0.008 0.000 0.248 76 D C -0.560 175.654 176.300 -0.145 0.000 1.035 76 D CA -0.301 53.654 54.000 -0.074 0.000 0.872 76 D CB 1.858 42.603 40.800 -0.091 0.000 1.183 76 D HN 0.181 nan 8.370 nan 0.000 0.445 77 V N 0.555 120.220 119.914 -0.416 0.000 2.638 77 V HA 0.727 4.842 4.120 -0.008 0.000 0.306 77 V C -0.523 175.289 176.094 -0.471 0.000 1.052 77 V CA -0.929 60.974 62.300 -0.661 0.000 0.885 77 V CB 1.849 32.766 31.823 -1.510 0.000 0.999 77 V HN 0.701 nan 8.190 nan 0.000 0.424 78 A N 5.953 128.605 122.820 -0.281 0.000 2.340 78 A HA 0.855 5.170 4.320 -0.008 0.000 0.297 78 A C -1.033 176.426 177.584 -0.209 0.000 1.195 78 A CA -0.378 51.565 52.037 -0.157 0.000 0.769 78 A CB 0.664 19.655 19.000 -0.014 0.000 1.163 78 A HN 0.770 nan 8.150 nan 0.000 0.472 79 L N 1.981 123.095 121.223 -0.182 0.000 2.329 79 L HA 0.515 4.850 4.340 -0.008 0.000 0.279 79 L C -1.122 175.627 176.870 -0.202 0.000 1.014 79 L CA -0.731 53.950 54.840 -0.264 0.000 0.814 79 L CB 2.087 43.976 42.059 -0.283 0.000 1.257 79 L HN 0.647 nan 8.230 nan 0.000 0.424 80 D N 2.518 122.723 120.400 -0.326 0.000 2.492 80 D HA 0.470 5.105 4.640 -0.008 0.000 0.248 80 D C -1.054 175.008 176.300 -0.397 0.000 1.101 80 D CA -0.081 53.773 54.000 -0.243 0.000 0.840 80 D CB 1.555 42.236 40.800 -0.198 0.000 1.209 80 D HN 0.079 nan 8.370 nan 0.000 0.524 81 F N 1.752 121.518 119.950 -0.306 0.000 2.420 81 F HA 0.441 4.963 4.527 -0.008 0.000 0.342 81 F C 0.215 175.904 175.800 -0.185 0.000 1.113 81 F CA -0.809 57.005 58.000 -0.310 0.000 1.059 81 F CB 1.323 40.114 39.000 -0.348 0.000 1.128 81 F HN 0.145 nan 8.300 nan 0.000 0.475 82 M N 6.115 125.711 119.600 -0.007 0.000 2.854 82 M HA 0.247 4.722 4.480 -0.008 0.000 0.203 82 M C -1.871 174.452 176.300 0.037 0.000 1.069 82 M CA -1.717 53.586 55.300 0.004 0.000 0.803 82 M CB 0.652 33.241 32.600 -0.017 0.000 1.380 82 M HN 0.147 nan 8.290 nan 0.000 0.494 83 P HA -0.098 nan 4.420 nan 0.000 0.221 83 P C 0.518 177.851 177.300 0.055 0.000 1.150 83 P CA 1.290 64.369 63.100 -0.035 0.000 0.800 83 P CB 0.204 31.539 31.700 -0.609 0.000 0.787 84 N N 0.365 119.140 118.700 0.124 0.000 2.381 84 N HA -0.106 4.628 4.740 -0.008 0.000 0.182 84 N C 1.215 176.792 175.510 0.112 0.000 1.025 84 N CA 0.963 54.124 53.050 0.185 0.000 0.888 84 N CB -0.198 38.399 38.487 0.184 0.000 0.965 84 N HN 0.425 nan 8.380 nan 0.000 0.438 85 E N 0.228 120.471 120.200 0.071 0.000 2.548 85 E HA 0.143 4.488 4.350 -0.008 0.000 0.206 85 E C -0.459 176.165 176.600 0.038 0.000 1.005 85 E CA -0.152 56.272 56.400 0.040 0.000 0.951 85 E CB 0.322 30.027 29.700 0.008 0.000 1.035 85 E HN 0.109 nan 8.360 nan 0.000 0.470 86 K N 1.349 121.791 120.400 0.070 0.000 3.077 86 K HA -0.190 4.125 4.320 -0.008 0.000 0.264 86 K C -0.510 176.113 176.600 0.039 0.000 1.008 86 K CA 0.726 57.063 56.287 0.084 0.000 0.740 86 K CB -0.805 31.747 32.500 0.087 0.000 1.273 86 K HN -0.030 nan 8.250 nan 0.000 0.477 87 K N 0.519 120.921 120.400 0.005 0.000 2.375 87 K HA 0.574 4.889 4.320 -0.008 0.000 0.249 87 K C -0.717 175.800 176.600 -0.140 0.000 0.942 87 K CA -0.822 55.440 56.287 -0.041 0.000 0.806 87 K CB 2.280 34.770 32.500 -0.017 0.000 1.227 87 K HN 0.194 nan 8.250 nan 0.000 0.430 88 L N 1.027 122.106 121.223 -0.241 0.000 2.409 88 L HA 0.488 4.823 4.340 -0.008 0.000 0.262 88 L C -1.296 175.368 176.870 -0.344 0.000 0.992 88 L CA -0.598 53.904 54.840 -0.562 0.000 0.817 88 L CB 2.121 43.528 42.059 -1.087 0.000 1.350 88 L HN 0.637 nan 8.230 nan 0.000 0.411 89 H N 2.945 121.691 119.070 -0.540 0.000 2.658 89 H HA 0.608 5.160 4.556 -0.006 0.000 0.337 89 H C -1.198 173.795 175.328 -0.559 0.000 1.009 89 H CA -0.210 55.475 56.048 -0.604 0.000 1.231 89 H CB 1.964 31.240 29.762 -0.810 0.000 1.508 89 H HN 0.858 nan 8.280 nan 0.000 0.517 90 G N 2.743 111.129 108.800 -0.690 0.000 2.461 90 G HA2 0.417 4.372 3.960 -0.008 0.000 0.323 90 G HA3 0.417 4.372 3.960 -0.008 0.000 0.323 90 G C -0.954 173.653 174.900 -0.489 0.000 1.229 90 G CA -0.509 44.305 45.100 -0.478 0.000 0.941 90 G HN 0.523 nan 8.290 nan 0.000 0.477 91 T N 2.371 116.701 114.554 -0.374 0.000 2.786 91 T HA 0.487 4.832 4.350 -0.008 0.000 0.283 91 T C -0.014 174.321 174.700 -0.608 0.000 0.992 91 T CA -0.075 61.728 62.100 -0.494 0.000 0.954 91 T CB 0.925 69.505 68.868 -0.480 0.000 0.934 91 T HN 0.342 nan 8.240 nan 0.000 0.440 92 I N 3.373 123.540 120.570 -0.673 0.000 2.378 92 I HA 0.426 4.591 4.170 -0.008 0.000 0.291 92 I C -0.903 174.747 176.117 -0.779 0.000 0.992 92 I CA -0.876 59.992 61.300 -0.719 0.000 1.154 92 I CB 1.254 38.758 38.000 -0.825 0.000 1.315 92 I HN 0.548 nan 8.210 nan 0.000 0.448 93 F N 6.112 125.799 119.950 -0.439 0.000 2.293 93 F HA 0.418 4.939 4.527 -0.010 0.000 0.370 93 F C -0.219 175.418 175.800 -0.272 0.000 1.090 93 F CA -0.533 57.313 58.000 -0.256 0.000 1.133 93 F CB 0.189 39.098 39.000 -0.151 0.000 1.360 93 F HN 0.196 nan 8.300 nan 0.000 0.489 94 F N 3.935 123.892 119.950 0.012 0.000 2.427 94 F HA 0.410 4.932 4.527 -0.008 0.000 0.352 94 F C -1.935 173.813 175.800 -0.087 0.000 1.100 94 F CA -2.753 55.201 58.000 -0.076 0.000 1.191 94 F CB 0.402 39.321 39.000 -0.136 0.000 1.128 94 F HN 0.238 nan 8.300 nan 0.000 0.533 95 P HA 0.008 nan 4.420 nan 0.000 0.269 95 P C 0.512 177.765 177.300 -0.077 0.000 1.215 95 P CA -0.249 62.828 63.100 -0.038 0.000 0.780 95 P CB 0.779 32.472 31.700 -0.011 0.000 0.898 96 K N 3.587 123.984 120.400 -0.006 0.000 2.089 96 K HA -0.177 4.138 4.320 -0.008 0.000 0.210 96 K C 1.656 178.252 176.600 -0.008 0.000 1.048 96 K CA 2.038 58.333 56.287 0.013 0.000 0.926 96 K CB -1.072 31.471 32.500 0.071 0.000 0.714 96 K HN 0.675 nan 8.250 nan 0.000 0.448 97 W N -0.103 121.206 121.300 0.014 0.000 2.392 97 W HA -0.084 4.571 4.660 -0.008 0.000 0.279 97 W C 1.262 177.772 176.519 -0.015 0.000 1.225 97 W CA 0.833 58.193 57.345 0.024 0.000 1.233 97 W CB -0.796 28.791 29.460 0.211 0.000 1.122 97 W HN -0.100 nan 8.180 nan 0.000 0.561 98 V N 1.594 121.002 119.914 -0.844 0.000 2.453 98 V HA -0.266 3.849 4.120 -0.008 0.000 0.247 98 V C 2.628 178.412 176.094 -0.516 0.000 1.048 98 V CA 2.389 64.185 62.300 -0.840 0.000 1.049 98 V CB -0.913 30.439 31.823 -0.786 0.000 0.672 98 V HN 0.200 nan 8.190 nan 0.000 0.457 99 E N 0.291 120.234 120.200 -0.427 0.000 2.110 99 E HA -0.290 4.055 4.350 -0.008 0.000 0.193 99 E C 2.171 178.590 176.600 -0.302 0.000 0.988 99 E CA 1.571 57.749 56.400 -0.369 0.000 0.804 99 E CB 0.100 29.651 29.700 -0.247 0.000 0.745 99 E HN 0.640 nan 8.360 nan 0.000 0.458 100 E N -0.296 119.712 120.200 -0.320 0.000 2.072 100 E HA -0.099 4.246 4.350 -0.008 0.000 0.190 100 E C 0.045 176.298 176.600 -0.580 0.000 0.982 100 E CA 1.165 57.275 56.400 -0.484 0.000 0.803 100 E CB 0.145 29.450 29.700 -0.658 0.000 0.755 100 E HN 0.366 nan 8.360 nan 0.000 0.453 101 H N -0.977 118.038 119.070 -0.091 0.000 2.439 101 H HA 0.207 4.758 4.556 -0.008 0.000 0.230 101 H C -1.982 173.304 175.328 -0.069 0.000 1.420 101 H CA -1.476 54.534 56.048 -0.063 0.000 1.305 101 H CB 1.096 30.832 29.762 -0.043 0.000 1.667 101 H HN 0.160 nan 8.280 nan 0.000 0.515 102 P HA -0.221 nan 4.420 nan 0.000 0.220 102 P C 1.485 178.757 177.300 -0.046 0.000 1.148 102 P CA 1.159 64.174 63.100 -0.142 0.000 0.803 102 P CB 0.555 32.122 31.700 -0.222 0.000 0.782 103 E N 0.951 121.147 120.200 -0.007 0.000 2.209 103 E HA -0.171 4.174 4.350 -0.008 0.000 0.196 103 E C 2.024 178.650 176.600 0.043 0.000 0.993 103 E CA 0.976 57.382 56.400 0.009 0.000 0.819 103 E CB -1.350 28.355 29.700 0.008 0.000 0.745 103 E HN 0.313 nan 8.360 nan 0.000 0.477 104 I N 2.206 122.839 120.570 0.106 0.000 2.335 104 I HA -0.219 3.946 4.170 -0.008 0.000 0.251 104 I C 2.629 178.837 176.117 0.152 0.000 1.129 104 I CA 1.896 63.291 61.300 0.158 0.000 1.402 104 I CB -0.551 37.650 38.000 0.335 0.000 1.069 104 I HN 0.265 nan 8.210 nan 0.000 0.424 105 T N -1.946 112.690 114.554 0.136 0.000 3.100 105 T HA 0.110 4.455 4.350 -0.008 0.000 0.253 105 T C 0.753 175.498 174.700 0.076 0.000 1.118 105 T CA -0.011 62.161 62.100 0.120 0.000 1.058 105 T CB -0.411 68.510 68.868 0.087 0.000 0.953 105 T HN 0.010 nan 8.240 nan 0.000 0.515 106 V N 2.421 122.363 119.914 0.046 0.000 2.326 106 V HA 0.550 4.665 4.120 -0.008 0.000 0.249 106 V C 0.368 176.490 176.094 0.047 0.000 1.114 106 V CA 0.056 62.383 62.300 0.045 0.000 1.028 106 V CB -0.619 31.214 31.823 0.016 0.000 1.170 106 V HN 0.677 nan 8.190 nan 0.000 0.494 107 T N 3.122 117.722 114.554 0.077 0.000 2.676 107 T HA 0.247 4.592 4.350 -0.008 0.000 0.308 107 T C -1.748 173.003 174.700 0.084 0.000 1.740 107 T CA -0.524 61.626 62.100 0.083 0.000 0.982 107 T CB 0.874 69.699 68.868 -0.072 0.000 1.724 107 T HN 0.328 nan 8.240 nan 0.000 0.497 108 Y N 2.929 123.158 120.300 -0.117 0.000 2.624 108 Y HA 0.314 4.859 4.550 -0.009 0.000 0.354 108 Y C 1.588 177.306 175.900 -0.302 0.000 1.051 108 Y CA -0.272 57.453 58.100 -0.625 0.000 1.377 108 Y CB 0.465 38.533 38.460 -0.654 0.000 1.168 108 Y HN 0.781 nan 8.280 nan 0.000 0.525 109 Q N 3.565 123.116 119.800 -0.415 0.000 2.181 109 Q HA -0.256 4.079 4.340 -0.008 0.000 0.205 109 Q C 0.988 176.720 176.000 -0.446 0.000 0.980 109 Q CA 2.159 57.793 55.803 -0.282 0.000 0.862 109 Q CB 0.198 28.827 28.738 -0.181 0.000 0.905 109 Q HN 0.797 nan 8.270 nan 0.000 0.429 110 N N 0.552 118.691 118.700 -0.935 0.000 2.272 110 N HA -0.151 4.584 4.740 -0.008 0.000 0.185 110 N C 0.605 175.753 175.510 -0.602 0.000 1.014 110 N CA 1.387 53.955 53.050 -0.805 0.000 0.870 110 N CB 0.057 37.907 38.487 -1.062 0.000 0.975 110 N HN 0.376 nan 8.380 nan 0.000 0.433 111 E N -0.840 118.968 120.200 -0.654 0.000 2.479 111 E HA 0.057 4.402 4.350 -0.008 0.000 0.193 111 E C -0.089 176.058 176.600 -0.757 0.000 1.049 111 E CA 0.274 56.331 56.400 -0.572 0.000 0.870 111 E CB 0.291 29.688 29.700 -0.505 0.000 0.944 111 E HN 0.531 nan 8.360 nan 0.000 0.492 112 H N -0.412 118.552 119.070 -0.176 0.000 2.885 112 H HA 0.133 4.684 4.556 -0.008 0.000 0.237 112 H C 1.131 176.417 175.328 -0.069 0.000 1.229 112 H CA -0.232 55.761 56.048 -0.092 0.000 0.947 112 H CB 0.652 30.380 29.762 -0.057 0.000 2.223 112 H HN 0.081 nan 8.280 nan 0.000 0.628 113 I N 0.697 121.245 120.570 -0.036 0.000 2.163 113 I HA -0.232 3.933 4.170 -0.008 0.000 0.243 113 I C 1.775 177.899 176.117 0.012 0.000 1.085 113 I CA 1.250 62.540 61.300 -0.016 0.000 1.347 113 I CB -0.440 37.528 38.000 -0.053 0.000 1.044 113 I HN 0.188 nan 8.210 nan 0.000 0.408 114 D N 0.731 121.128 120.400 -0.006 0.000 2.123 114 D HA -0.192 4.443 4.640 -0.008 0.000 0.196 114 D C 2.207 178.506 176.300 -0.001 0.000 0.992 114 D CA 0.990 54.985 54.000 -0.008 0.000 0.833 114 D CB -0.315 40.473 40.800 -0.020 0.000 0.954 114 D HN 0.207 nan 8.370 nan 0.000 0.455 115 L N 0.556 121.798 121.223 0.031 0.000 2.046 115 L HA -0.150 4.185 4.340 -0.008 0.000 0.208 115 L C 2.100 178.982 176.870 0.020 0.000 1.077 115 L CA 1.409 56.266 54.840 0.028 0.000 0.747 115 L CB -0.394 41.713 42.059 0.080 0.000 0.896 115 L HN -0.086 nan 8.230 nan 0.000 0.432 116 M N -0.760 118.890 119.600 0.083 0.000 2.117 116 M HA -0.185 4.290 4.480 -0.008 0.000 0.262 116 M C 2.184 178.529 176.300 0.075 0.000 1.065 116 M CA 1.599 56.994 55.300 0.158 0.000 1.114 116 M CB -1.305 31.423 32.600 0.214 0.000 1.361 116 M HN 0.359 nan 8.290 nan 0.000 0.408 117 E N -0.103 120.117 120.200 0.034 0.000 2.072 117 E HA -0.197 4.148 4.350 -0.008 0.000 0.191 117 E C 2.135 178.681 176.600 -0.091 0.000 0.985 117 E CA 0.967 57.366 56.400 -0.002 0.000 0.801 117 E CB -0.141 29.561 29.700 0.003 0.000 0.750 117 E HN 0.606 nan 8.360 nan 0.000 0.452 118 Q N 0.312 120.039 119.800 -0.121 0.000 2.084 118 Q HA -0.119 4.216 4.340 -0.008 0.000 0.202 118 Q C 2.366 178.148 176.000 -0.363 0.000 0.978 118 Q CA 1.504 57.189 55.803 -0.196 0.000 0.844 118 Q CB 0.017 28.659 28.738 -0.159 0.000 0.898 118 Q HN 0.081 nan 8.270 nan 0.000 0.426 119 S N 0.894 116.334 115.700 -0.434 0.000 2.368 119 S HA -0.184 4.281 4.470 -0.008 0.000 0.225 119 S C 1.819 175.778 174.600 -1.067 0.000 1.030 119 S CA 1.551 59.270 58.200 -0.801 0.000 0.999 119 S CB -0.294 62.392 63.200 -0.856 0.000 0.844 119 S HN 0.442 nan 8.310 nan 0.000 0.459 120 R N 1.180 121.253 120.500 -0.713 0.000 2.189 120 R HA 0.046 4.381 4.340 -0.008 0.000 0.223 120 R C 1.339 177.498 176.300 -0.234 0.000 1.092 120 R CA 1.162 57.035 56.100 -0.377 0.000 0.989 120 R CB -0.229 30.175 30.300 0.172 0.000 0.876 120 R HN 0.273 nan 8.270 nan 0.000 0.457 121 E N 1.278 121.319 120.200 -0.265 0.000 2.216 121 E HA -0.061 4.284 4.350 -0.008 0.000 0.192 121 E C 1.542 177.995 176.600 -0.246 0.000 0.973 121 E CA 0.673 56.962 56.400 -0.185 0.000 0.851 121 E CB 0.074 29.689 29.700 -0.142 0.000 0.804 121 E HN 0.421 nan 8.360 nan 0.000 0.477 122 K N -0.091 120.044 120.400 -0.442 0.000 2.076 122 K HA -0.052 4.263 4.320 -0.008 0.000 0.204 122 K C 0.270 176.607 176.600 -0.437 0.000 1.051 122 K CA 0.697 56.665 56.287 -0.533 0.000 0.949 122 K CB 0.170 32.154 32.500 -0.859 0.000 0.726 122 K HN -0.099 nan 8.250 nan 0.000 0.443 123 Y N 0.208 120.384 120.300 -0.207 0.000 2.496 123 Y HA 0.461 5.005 4.550 -0.009 0.000 0.325 123 Y C 0.346 176.265 175.900 0.031 0.000 1.271 123 Y CA -1.431 56.633 58.100 -0.061 0.000 1.368 123 Y CB 0.244 38.703 38.460 -0.002 0.000 1.415 123 Y HN -0.016 nan 8.280 nan 0.000 0.527 124 A N 0.064 123.085 122.820 0.334 0.000 2.425 124 A HA 0.350 4.665 4.320 -0.008 0.000 0.249 124 A C 0.676 178.403 177.584 0.238 0.000 1.084 124 A CA 0.144 52.321 52.037 0.232 0.000 0.781 124 A CB -0.158 18.961 19.000 0.198 0.000 1.019 124 A HN 0.860 nan 8.150 nan 0.000 0.490 125 T N 0.805 115.388 114.554 0.050 0.000 3.039 125 T HA 0.182 4.527 4.350 -0.008 0.000 0.250 125 T C -0.345 174.091 174.700 -0.441 0.000 1.052 125 T CA 1.188 63.145 62.100 -0.237 0.000 1.125 125 T CB -0.175 68.344 68.868 -0.580 0.000 0.908 125 T HN 0.564 nan 8.240 nan 0.000 0.473 126 Y N 1.553 121.932 120.300 0.133 0.000 2.468 126 Y HA 0.528 5.073 4.550 -0.009 0.000 0.342 126 Y C -2.324 173.624 175.900 0.080 0.000 1.021 126 Y CA -3.264 54.894 58.100 0.096 0.000 1.079 126 Y CB 0.642 39.147 38.460 0.075 0.000 1.226 126 Y HN -0.096 nan 8.280 nan 0.000 0.460 127 P HA 0.185 nan 4.420 nan 0.000 0.278 127 P C -0.941 176.466 177.300 0.177 0.000 1.238 127 P CA -0.677 62.566 63.100 0.239 0.000 0.794 127 P CB 1.062 32.849 31.700 0.146 0.000 0.955 128 K N 1.457 121.985 120.400 0.214 0.000 2.355 128 K HA 0.165 4.480 4.320 -0.008 0.000 0.270 128 K C 0.021 176.703 176.600 0.136 0.000 1.003 128 K CA -0.584 55.801 56.287 0.164 0.000 0.957 128 K CB 0.275 32.906 32.500 0.218 0.000 0.939 128 K HN 0.411 nan 8.250 nan 0.000 0.482 129 L N 3.466 124.772 121.223 0.138 0.000 2.261 129 L HA 0.172 4.507 4.340 -0.008 0.000 0.289 129 L C -0.971 175.986 176.870 0.146 0.000 1.059 129 L CA -0.360 54.557 54.840 0.129 0.000 0.816 129 L CB 0.985 43.104 42.059 0.100 0.000 1.191 129 L HN 0.227 nan 8.230 nan 0.000 0.431 130 V N 6.146 126.086 119.914 0.044 0.000 2.370 130 V HA 0.411 4.526 4.120 -0.008 0.000 0.279 130 V C -0.208 175.800 176.094 -0.143 0.000 1.029 130 V CA -0.600 61.631 62.300 -0.114 0.000 0.870 130 V CB 1.555 33.313 31.823 -0.108 0.000 0.984 130 V HN 0.479 nan 8.190 nan 0.000 0.451 131 V N 7.566 127.337 119.914 -0.237 0.000 2.289 131 V HA 0.352 4.467 4.120 -0.008 0.000 0.272 131 V C -2.462 173.439 176.094 -0.322 0.000 1.026 131 V CA -1.448 60.735 62.300 -0.195 0.000 0.807 131 V CB 1.503 33.283 31.823 -0.072 0.000 1.044 131 V HN 0.760 nan 8.190 nan 0.000 0.443 132 P HA 0.573 nan 4.420 nan 0.000 0.294 132 P C -0.706 176.364 177.300 -0.384 0.000 1.389 132 P CA -0.189 62.723 63.100 -0.313 0.000 0.875 132 P CB 1.386 33.002 31.700 -0.139 0.000 1.018 133 E N 2.519 122.309 120.200 -0.682 0.000 2.331 133 E HA 0.370 4.715 4.350 -0.008 0.000 0.275 133 E C -0.624 175.574 176.600 -0.670 0.000 0.895 133 E CA -0.707 55.413 56.400 -0.466 0.000 0.753 133 E CB 1.585 31.187 29.700 -0.163 0.000 1.216 133 E HN 0.219 nan 8.360 nan 0.000 0.434 134 F N 1.141 120.932 119.950 -0.264 0.000 2.410 134 F HA 0.486 5.006 4.527 -0.011 0.000 0.334 134 F C 0.839 176.518 175.800 -0.203 0.000 1.134 134 F CA 0.089 57.970 58.000 -0.198 0.000 1.227 134 F CB 0.933 39.890 39.000 -0.072 0.000 1.194 134 F HN 0.432 nan 8.300 nan 0.000 0.571 135 A N 2.208 124.950 122.820 -0.129 0.000 2.498 135 A HA 0.573 4.888 4.320 -0.008 0.000 0.298 135 A C -1.133 176.350 177.584 -0.167 0.000 1.075 135 A CA -1.005 50.829 52.037 -0.339 0.000 0.714 135 A CB 1.178 19.714 19.000 -0.774 0.000 1.299 135 A HN 0.647 nan 8.150 nan 0.000 0.407 136 N N 1.191 119.828 118.700 -0.105 0.000 2.434 136 N HA 0.352 5.087 4.740 -0.008 0.000 0.272 136 N C -0.737 174.809 175.510 0.060 0.000 1.040 136 N CA -0.026 53.011 53.050 -0.021 0.000 0.956 136 N CB 1.259 39.742 38.487 -0.005 0.000 1.108 136 N HN 0.574 nan 8.380 nan 0.000 0.481 137 I N 1.574 122.204 120.570 0.100 0.000 2.452 137 I HA -0.008 4.157 4.170 -0.008 0.000 0.287 137 I C 1.664 177.903 176.117 0.204 0.000 1.079 137 I CA 0.126 61.565 61.300 0.232 0.000 1.387 137 I CB 0.613 38.787 38.000 0.290 0.000 1.404 137 I HN 0.576 nan 8.210 nan 0.000 0.522 138 T N 2.509 117.204 114.554 0.234 0.000 3.023 138 T HA 0.124 4.469 4.350 -0.008 0.000 0.253 138 T C -0.153 174.696 174.700 0.249 0.000 1.038 138 T CA -0.038 62.174 62.100 0.187 0.000 0.962 138 T CB 0.047 69.000 68.868 0.142 0.000 1.018 138 T HN 0.459 nan 8.240 nan 0.000 0.521 139 Y N 0.803 121.182 120.300 0.131 0.000 2.442 139 Y HA 0.636 5.181 4.550 -0.008 0.000 0.330 139 Y C -2.000 173.944 175.900 0.074 0.000 1.100 139 Y CA -1.524 56.622 58.100 0.076 0.000 1.034 139 Y CB 1.775 40.240 38.460 0.010 0.000 1.285 139 Y HN 0.049 nan 8.280 nan 0.000 0.440 140 M N 5.441 124.633 119.600 -0.681 0.000 2.204 140 M HA 0.589 5.064 4.480 -0.008 0.000 0.293 140 M C -0.432 175.316 176.300 -0.921 0.000 0.994 140 M CA -0.747 54.143 55.300 -0.684 0.000 0.925 140 M CB 2.273 34.698 32.600 -0.293 0.000 1.577 140 M HN 0.894 nan 8.290 nan 0.000 0.439 141 G N 0.776 109.141 108.800 -0.725 0.000 2.495 141 G HA2 0.443 4.398 3.960 -0.008 0.000 0.318 141 G HA3 0.443 4.398 3.960 -0.008 0.000 0.318 141 G C -1.592 173.113 174.900 -0.326 0.000 1.257 141 G CA -0.312 44.606 45.100 -0.303 0.000 0.962 141 G HN 0.611 nan 8.290 nan 0.000 0.483 142 D N 1.842 122.068 120.400 -0.289 0.000 2.453 142 D HA 0.404 5.039 4.640 -0.008 0.000 0.223 142 D C 1.192 177.077 176.300 -0.692 0.000 1.183 142 D CA -0.128 53.652 54.000 -0.368 0.000 0.933 142 D CB 1.151 41.822 40.800 -0.217 0.000 1.038 142 D HN 0.324 nan 8.370 nan 0.000 0.513 143 A N 2.823 125.079 122.820 -0.940 0.000 2.132 143 A HA 0.492 4.807 4.320 -0.008 0.000 0.213 143 A C 1.285 178.551 177.584 -0.531 0.000 1.154 143 A CA 0.693 51.956 52.037 -1.290 0.000 0.753 143 A CB -0.495 17.706 19.000 -1.333 0.000 0.826 143 A HN 0.846 nan 8.150 nan 0.000 0.469 144 G N -0.922 107.696 108.800 -0.304 0.000 2.829 144 G HA2 -0.162 3.793 3.960 -0.008 0.000 0.628 144 G HA3 -0.162 3.793 3.960 -0.008 0.000 0.628 144 G C -0.532 174.345 174.900 -0.037 0.000 1.412 144 G CA -0.242 44.774 45.100 -0.140 0.000 0.864 144 G HN 0.610 nan 8.290 nan 0.000 0.544 145 Q N 0.373 120.155 119.800 -0.031 0.000 2.260 145 Q HA 0.437 4.772 4.340 -0.008 0.000 0.242 145 Q C 0.837 176.846 176.000 0.014 0.000 0.932 145 Q CA -0.299 55.484 55.803 -0.033 0.000 0.891 145 Q CB 0.506 29.202 28.738 -0.069 0.000 1.222 145 Q HN 0.685 nan 8.270 nan 0.000 0.453 146 N N 1.656 120.351 118.700 -0.008 0.000 2.740 146 N HA -0.194 4.541 4.740 -0.008 0.000 0.248 146 N C -1.039 174.526 175.510 0.090 0.000 1.062 146 N CA 0.565 53.626 53.050 0.017 0.000 0.704 146 N CB -1.094 37.388 38.487 -0.008 0.000 0.968 146 N HN 0.566 nan 8.380 nan 0.000 0.547 147 N N 1.518 120.327 118.700 0.181 0.000 2.500 147 N HA 0.087 4.822 4.740 -0.008 0.000 0.236 147 N C 0.791 176.390 175.510 0.149 0.000 1.022 147 N CA -0.124 53.012 53.050 0.143 0.000 0.935 147 N CB 0.661 39.166 38.487 0.029 0.000 1.147 147 N HN 0.015 nan 8.380 nan 0.000 0.512 148 E N 1.822 122.096 120.200 0.124 0.000 2.482 148 E HA -0.057 4.288 4.350 -0.008 0.000 0.196 148 E C 0.037 176.712 176.600 0.126 0.000 1.047 148 E CA 0.472 56.942 56.400 0.117 0.000 0.869 148 E CB 0.324 30.073 29.700 0.082 0.000 0.836 148 E HN 0.586 nan 8.360 nan 0.000 0.520 149 D N -0.157 120.333 120.400 0.150 0.000 2.289 149 D HA -0.046 4.589 4.640 -0.008 0.000 0.207 149 D C 1.955 178.422 176.300 0.278 0.000 0.966 149 D CA 0.198 54.326 54.000 0.214 0.000 0.868 149 D CB 0.190 41.175 40.800 0.308 0.000 0.943 149 D HN -0.041 nan 8.370 nan 0.000 0.514 150 V N 0.987 120.963 119.914 0.103 0.000 2.233 150 V HA -0.173 3.942 4.120 -0.008 0.000 0.247 150 V C 1.076 177.198 176.094 0.046 0.000 1.050 150 V CA 1.057 63.324 62.300 -0.056 0.000 1.010 150 V CB -0.120 31.176 31.823 -0.879 0.000 0.637 150 V HN 0.188 nan 8.190 nan 0.000 0.444 151 I N 1.009 121.607 120.570 0.046 0.000 2.503 151 I HA 0.284 4.449 4.170 -0.008 0.000 0.277 151 I C 0.473 176.687 176.117 0.162 0.000 1.078 151 I CA 0.447 61.809 61.300 0.104 0.000 1.184 151 I CB 0.606 38.721 38.000 0.193 0.000 1.353 151 I HN 0.371 nan 8.210 nan 0.000 0.490 152 S N 3.404 119.127 115.700 0.037 0.000 2.900 152 S HA 0.360 4.825 4.470 -0.008 0.000 0.253 152 S C 0.044 174.525 174.600 -0.198 0.000 1.029 152 S CA -0.491 57.742 58.200 0.055 0.000 1.096 152 S CB 0.385 63.640 63.200 0.092 0.000 1.067 152 S HN 0.680 nan 8.310 nan 0.000 0.610 153 E N -0.007 119.767 120.200 -0.711 0.000 2.429 153 E HA 0.706 5.051 4.350 -0.008 0.000 0.280 153 E C -0.790 174.793 176.600 -1.695 0.000 1.068 153 E CA -1.390 54.422 56.400 -0.979 0.000 0.837 153 E CB 0.792 30.286 29.700 -0.343 0.000 1.357 153 E HN 0.169 nan 8.360 nan 0.000 0.455 154 A N 1.531 123.560 122.820 -1.318 0.000 2.466 154 A HA 0.405 4.720 4.320 -0.008 0.000 0.238 154 A C -2.006 175.233 177.584 -0.574 0.000 1.074 154 A CA -0.809 50.569 52.037 -1.099 0.000 0.774 154 A CB -0.533 18.288 19.000 -0.298 0.000 1.015 154 A HN 0.508 nan 8.150 nan 0.000 0.498 155 P HA 0.299 nan 4.420 nan 0.000 0.271 155 P C -1.217 176.029 177.300 -0.089 0.000 1.218 155 P CA 0.498 63.407 63.100 -0.317 0.000 0.780 155 P CB 0.309 31.740 31.700 -0.448 0.000 0.901 156 Y N -1.175 119.092 120.300 -0.055 0.000 2.570 156 Y HA 0.490 5.035 4.550 -0.008 0.000 0.345 156 Y C 1.669 177.578 175.900 0.016 0.000 1.014 156 Y CA -1.449 56.635 58.100 -0.027 0.000 1.063 156 Y CB 0.698 39.133 38.460 -0.041 0.000 1.272 156 Y HN 0.292 nan 8.280 nan 0.000 0.477 157 K N 0.222 120.742 120.400 0.199 0.000 2.032 157 K HA -0.222 4.093 4.320 -0.008 0.000 0.218 157 K C 0.999 177.622 176.600 0.038 0.000 1.054 157 K CA 2.484 58.834 56.287 0.105 0.000 0.941 157 K CB -0.062 32.502 32.500 0.107 0.000 0.720 157 K HN 0.880 nan 8.250 nan 0.000 0.449 158 E N 0.326 120.604 120.200 0.130 0.000 2.476 158 E HA -0.072 4.273 4.350 -0.008 0.000 0.191 158 E C 1.504 178.023 176.600 -0.135 0.000 1.064 158 E CA 0.079 56.511 56.400 0.053 0.000 0.866 158 E CB 0.135 29.930 29.700 0.159 0.000 0.952 158 E HN 0.496 nan 8.360 nan 0.000 0.492 159 M N 1.264 120.527 119.600 -0.562 0.000 2.065 159 M HA -0.117 4.358 4.480 -0.008 0.000 0.259 159 M C -1.004 174.965 176.300 -0.551 0.000 1.069 159 M CA 1.939 56.711 55.300 -0.882 0.000 1.110 159 M CB -0.816 31.010 32.600 -1.291 0.000 1.328 159 M HN -0.069 nan 8.290 nan 0.000 0.405 160 P HA -0.123 nan 4.420 nan 0.000 0.215 160 P C 0.716 177.828 177.300 -0.314 0.000 1.153 160 P CA 1.371 64.184 63.100 -0.478 0.000 0.853 160 P CB -0.356 31.044 31.700 -0.500 0.000 0.788 161 N N -0.553 118.017 118.700 -0.216 0.000 2.120 161 N HA -0.139 4.596 4.740 -0.008 0.000 0.188 161 N C 1.332 176.779 175.510 -0.106 0.000 1.024 161 N CA 1.299 54.275 53.050 -0.123 0.000 0.852 161 N CB -1.010 37.438 38.487 -0.065 0.000 1.003 161 N HN 0.121 nan 8.380 nan 0.000 0.424 162 D N 0.731 121.071 120.400 -0.101 0.000 2.123 162 D HA -0.070 4.565 4.640 -0.008 0.000 0.196 162 D C 2.116 178.365 176.300 -0.084 0.000 0.992 162 D CA 0.542 54.520 54.000 -0.036 0.000 0.833 162 D CB -0.244 40.606 40.800 0.084 0.000 0.954 162 D HN 0.300 nan 8.370 nan 0.000 0.455 163 I N 0.534 120.964 120.570 -0.233 0.000 2.142 163 I HA -0.232 3.933 4.170 -0.008 0.000 0.240 163 I C 2.531 178.469 176.117 -0.297 0.000 1.078 163 I CA 1.055 62.170 61.300 -0.308 0.000 1.343 163 I CB -0.128 37.560 38.000 -0.521 0.000 1.046 163 I HN -0.102 nan 8.210 nan 0.000 0.405 164 R N 0.637 120.950 120.500 -0.312 0.000 2.096 164 R HA -0.113 4.222 4.340 -0.008 0.000 0.235 164 R C 1.675 177.991 176.300 0.027 0.000 1.127 164 R CA 1.211 57.255 56.100 -0.094 0.000 0.968 164 R CB -0.371 29.909 30.300 -0.034 0.000 0.861 164 R HN 0.393 nan 8.270 nan 0.000 0.440 165 N N -0.280 118.415 118.700 -0.009 0.000 2.521 165 N HA -0.010 4.725 4.740 -0.008 0.000 0.188 165 N C 0.782 176.309 175.510 0.029 0.000 1.146 165 N CA 1.067 54.127 53.050 0.017 0.000 0.893 165 N CB 0.724 39.214 38.487 0.004 0.000 0.975 165 N HN 0.417 nan 8.380 nan 0.000 0.451 166 G N 0.909 109.732 108.800 0.038 0.000 2.147 166 G HA2 -0.309 3.645 3.960 -0.008 0.000 0.244 166 G HA3 -0.309 3.645 3.960 -0.008 0.000 0.244 166 G C 0.803 175.716 174.900 0.022 0.000 1.005 166 G CA 0.328 45.458 45.100 0.050 0.000 0.713 166 G HN 0.379 nan 8.290 nan 0.000 0.515 167 K N -1.577 118.829 120.400 0.009 0.000 2.353 167 K HA 0.272 4.587 4.320 -0.008 0.000 0.195 167 K C 1.560 178.134 176.600 -0.043 0.000 1.031 167 K CA 0.132 56.413 56.287 -0.010 0.000 1.079 167 K CB 0.327 32.828 32.500 0.001 0.000 0.857 167 K HN 0.442 nan 8.250 nan 0.000 0.535 168 Y N -0.031 120.140 120.300 -0.214 0.000 2.353 168 Y HA 0.154 4.699 4.550 -0.008 0.000 0.294 168 Y C 0.127 175.706 175.900 -0.536 0.000 1.135 168 Y CA 0.415 58.264 58.100 -0.418 0.000 1.176 168 Y CB 0.547 38.629 38.460 -0.631 0.000 1.124 168 Y HN -0.250 nan 8.280 nan 0.000 0.537 169 F N 1.441 121.351 119.950 -0.066 0.000 2.432 169 F HA 0.281 4.803 4.527 -0.008 0.000 0.329 169 F C 0.365 176.068 175.800 -0.161 0.000 1.076 169 F CA -1.452 56.433 58.000 -0.191 0.000 1.018 169 F CB 0.458 39.190 39.000 -0.446 0.000 1.201 169 F HN 0.052 nan 8.300 nan 0.000 0.489 170 D N -0.097 120.353 120.400 0.082 0.000 2.440 170 D HA 0.045 4.680 4.640 -0.008 0.000 0.269 170 D C 0.912 177.225 176.300 0.022 0.000 1.249 170 D CA -0.352 53.669 54.000 0.037 0.000 1.055 170 D CB 0.132 40.959 40.800 0.045 0.000 1.104 170 D HN 0.644 nan 8.370 nan 0.000 0.561 171 Q N -1.228 118.583 119.800 0.018 0.000 2.291 171 Q HA -0.118 4.217 4.340 -0.008 0.000 0.206 171 Q C 0.309 176.306 176.000 -0.005 0.000 0.976 171 Q CA 1.050 56.861 55.803 0.013 0.000 0.875 171 Q CB -0.012 28.736 28.738 0.017 0.000 0.927 171 Q HN 0.368 nan 8.270 nan 0.000 0.450 172 N N -0.726 117.949 118.700 -0.041 0.000 2.235 172 N HA -0.009 4.726 4.740 -0.008 0.000 0.209 172 N C -0.841 174.447 175.510 -0.369 0.000 1.122 172 N CA 0.002 52.957 53.050 -0.158 0.000 0.845 172 N CB 0.482 38.907 38.487 -0.103 0.000 1.004 172 N HN 0.202 nan 8.380 nan 0.000 0.499 173 Y N 0.718 120.826 120.300 -0.319 0.000 3.689 173 Y HA -0.335 4.210 4.550 -0.008 0.000 0.221 173 Y C -0.456 175.252 175.900 -0.321 0.000 1.247 173 Y CA 0.504 58.374 58.100 -0.382 0.000 1.671 173 Y CB -1.990 36.172 38.460 -0.497 0.000 1.521 173 Y HN 0.284 nan 8.280 nan 0.000 0.632 174 H N -0.231 118.948 119.070 0.181 0.000 2.737 174 H HA 0.624 5.175 4.556 -0.008 0.000 0.358 174 H C 0.258 175.701 175.328 0.192 0.000 1.187 174 H CA -1.038 55.126 56.048 0.193 0.000 1.221 174 H CB 0.966 30.783 29.762 0.092 0.000 1.799 174 H HN 0.164 nan 8.280 nan 0.000 0.568 175 R N 0.950 121.592 120.500 0.236 0.000 2.297 175 R HA 0.196 4.531 4.340 -0.008 0.000 0.308 175 R C 0.204 176.484 176.300 -0.033 0.000 1.029 175 R CA -0.742 55.339 56.100 -0.031 0.000 0.929 175 R CB 1.209 31.431 30.300 -0.130 0.000 1.046 175 R HN 0.261 nan 8.270 nan 0.000 0.461 176 L N 0.000 121.169 121.223 -0.090 0.000 2.949 176 L HA 0.000 4.335 4.340 -0.008 0.000 0.249 176 L CA 0.000 54.802 54.840 -0.064 0.000 0.813 176 L CB 0.000 42.013 42.059 -0.077 0.000 0.961 176 L HN 0.000 nan 8.230 nan 0.000 0.502