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 3dc7_1_A DATA FIRST_RESID 18 DATA SEQUENCE HVSFKRPAWL GDSITANNGL ATVHYHDILA ADWDVERSDN LGISGSTIGS DATA SEQUENCE RYDAXAVRYQ AIPEDADFIA VFGGVNDYGR DQPLGQYGDC DXTTFYGALX DATA SEQUENCE XLLTGLQTNW PTVPKLFISA IHIGSDFGGS FSAVTNGLGY RQSDYEAAIA DATA SEQUENCE QXTADYGVPH LSLYRDAGXT FAIPAQAAIY SVDTLHPNNA GHRVIARKLQ DATA SEQUENCE SFLDSHFLEH HHH 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 18 H HA 0.000 nan 4.556 nan 0.000 0.296 18 H C 0.000 175.013 175.328 -0.525 0.000 0.993 18 H CA 0.000 55.802 56.048 -0.410 0.000 1.023 18 H CB 0.000 29.681 29.762 -0.135 0.000 1.292 19 V N 3.195 122.801 119.914 -0.515 0.000 2.470 19 V HA 0.272 4.392 4.120 -0.000 0.000 0.276 19 V C 0.431 176.096 176.094 -0.715 0.000 1.040 19 V CA 0.186 62.156 62.300 -0.551 0.000 1.008 19 V CB 0.769 32.348 31.823 -0.407 0.000 0.990 19 V HN 0.705 nan 8.190 nan 0.000 0.477 20 S N 4.749 119.818 115.700 -1.053 0.000 2.588 20 S HA 0.884 5.354 4.470 -0.000 0.000 0.275 20 S C -1.243 172.349 174.600 -1.680 0.000 1.130 20 S CA -0.760 56.456 58.200 -1.640 0.000 0.855 20 S CB 1.992 64.714 63.200 -0.797 0.000 1.116 20 S HN 0.271 nan 8.310 nan 0.000 0.472 21 F N 0.315 119.609 119.950 -1.092 0.000 2.588 21 F HA 0.593 5.120 4.527 -0.000 0.000 0.314 21 F C 1.089 176.808 175.800 -0.135 0.000 1.069 21 F CA -1.010 56.687 58.000 -0.505 0.000 0.931 21 F CB 2.327 41.007 39.000 -0.532 0.000 1.260 21 F HN 0.617 nan 8.300 nan 0.000 0.465 22 K N 0.211 120.689 120.400 0.130 0.000 2.308 22 K HA 0.246 4.565 4.320 -0.000 0.000 0.197 22 K C 0.279 176.980 176.600 0.167 0.000 1.049 22 K CA 0.557 56.920 56.287 0.127 0.000 0.991 22 K CB 0.456 32.989 32.500 0.055 0.000 0.836 22 K HN 0.426 nan 8.250 nan 0.000 0.500 23 R N 1.381 121.974 120.500 0.155 0.000 2.674 23 R HA 0.189 4.529 4.340 -0.000 0.000 0.270 23 R C -2.753 173.576 176.300 0.048 0.000 1.492 23 R CA -1.417 54.747 56.100 0.107 0.000 1.624 23 R CB 1.133 31.474 30.300 0.067 0.000 1.307 23 R HN 0.048 nan 8.270 nan 0.000 0.683 24 P HA 0.146 nan 4.420 nan 0.000 0.274 24 P C -0.820 176.264 177.300 -0.360 0.000 1.231 24 P CA -0.171 62.856 63.100 -0.122 0.000 0.790 24 P CB 1.483 33.245 31.700 0.103 0.000 0.951 25 A N 2.439 124.857 122.820 -0.669 0.000 2.356 25 A HA 0.600 4.920 4.320 -0.000 0.000 0.310 25 A C -1.667 175.486 177.584 -0.719 0.000 1.075 25 A CA -0.594 51.116 52.037 -0.546 0.000 0.746 25 A CB 0.707 19.451 19.000 -0.426 0.000 1.221 25 A HN 0.490 nan 8.150 nan 0.000 0.443 26 W N 2.753 123.942 121.300 -0.185 0.000 2.336 26 W HA 0.545 5.205 4.660 -0.000 0.000 0.315 26 W C -0.552 175.865 176.519 -0.171 0.000 1.016 26 W CA -0.467 56.773 57.345 -0.176 0.000 1.318 26 W CB 1.520 30.814 29.460 -0.277 0.000 1.247 26 W HN 0.526 nan 8.180 nan 0.000 0.414 27 L N 4.727 125.956 121.223 0.010 0.000 2.272 27 L HA 0.940 5.280 4.340 -0.000 0.000 0.289 27 L C 0.204 177.094 176.870 0.034 0.000 1.032 27 L CA 0.192 55.021 54.840 -0.018 0.000 0.810 27 L CB 0.506 42.511 42.059 -0.090 0.000 1.205 27 L HN 0.516 nan 8.230 nan 0.000 0.422 28 G N 3.253 112.077 108.800 0.040 0.000 2.500 28 G HA2 0.376 4.336 3.960 -0.000 0.000 0.299 28 G HA3 0.376 4.336 3.960 -0.000 0.000 0.299 28 G C -1.516 173.397 174.900 0.022 0.000 1.242 28 G CA 0.094 45.224 45.100 0.050 0.000 0.859 28 G HN 0.631 nan 8.290 nan 0.000 0.481 29 D N -1.243 119.151 120.400 -0.009 0.000 2.443 29 D HA 0.511 5.151 4.640 -0.000 0.000 0.249 29 D C 1.704 177.998 176.300 -0.010 0.000 1.218 29 D CA 0.578 54.579 54.000 0.002 0.000 1.108 29 D CB 0.110 40.920 40.800 0.017 0.000 1.197 29 D HN 0.383 nan 8.370 nan 0.000 0.600 30 S N -1.406 114.308 115.700 0.024 0.000 2.423 30 S HA -0.033 4.437 4.470 -0.000 0.000 0.231 30 S C 1.889 176.548 174.600 0.100 0.000 1.014 30 S CA 0.468 58.694 58.200 0.044 0.000 0.965 30 S CB -0.777 62.467 63.200 0.073 0.000 0.785 30 S HN 0.420 nan 8.310 nan 0.000 0.495 31 I N 0.892 121.516 120.570 0.090 0.000 2.493 31 I HA -0.101 4.069 4.170 -0.000 0.000 0.254 31 I C 2.217 178.532 176.117 0.330 0.000 1.160 31 I CA 1.199 62.612 61.300 0.188 0.000 1.445 31 I CB -0.430 37.456 38.000 -0.189 0.000 1.086 31 I HN 0.306 nan 8.210 nan 0.000 0.433 32 T N 0.313 114.923 114.554 0.092 0.000 3.010 32 T HA 0.263 4.613 4.350 -0.000 0.000 0.252 32 T C 1.032 175.625 174.700 -0.179 0.000 1.047 32 T CA 0.298 62.425 62.100 0.045 0.000 1.140 32 T CB -0.072 68.826 68.868 0.050 0.000 0.885 32 T HN 0.315 nan 8.240 nan 0.000 0.464 33 A N 2.247 124.978 122.820 -0.148 0.000 2.511 33 A HA 0.189 4.509 4.320 -0.000 0.000 0.242 33 A C 1.432 178.842 177.584 -0.290 0.000 1.069 33 A CA -0.212 51.723 52.037 -0.169 0.000 0.763 33 A CB -0.116 18.836 19.000 -0.080 0.000 1.001 33 A HN 0.308 nan 8.150 nan 0.000 0.498 34 N N 1.925 120.494 118.700 -0.219 0.000 2.205 34 N HA -0.198 4.542 4.740 -0.000 0.000 0.186 34 N C 1.031 176.486 175.510 -0.091 0.000 1.015 34 N CA 1.846 54.783 53.050 -0.188 0.000 0.862 34 N CB -0.396 38.030 38.487 -0.103 0.000 0.986 34 N HN 0.819 nan 8.380 nan 0.000 0.429 35 N N -0.490 118.170 118.700 -0.067 0.000 2.586 35 N HA 0.037 4.777 4.740 -0.000 0.000 0.206 35 N C 0.450 175.947 175.510 -0.020 0.000 1.377 35 N CA 0.287 53.316 53.050 -0.036 0.000 0.871 35 N CB -0.803 37.664 38.487 -0.034 0.000 1.107 35 N HN 0.174 nan 8.380 nan 0.000 0.462 36 G N -0.726 108.097 108.800 0.037 0.000 2.537 36 G HA2 0.387 4.347 3.960 -0.000 0.000 0.273 36 G HA3 0.387 4.347 3.960 -0.000 0.000 0.273 36 G C 0.618 175.495 174.900 -0.038 0.000 1.189 36 G CA -0.756 44.379 45.100 0.059 0.000 0.881 36 G HN 0.276 nan 8.290 nan 0.000 0.535 37 L N 0.435 121.590 121.223 -0.112 0.000 2.313 37 L HA 0.166 4.506 4.340 -0.000 0.000 0.214 37 L C 1.946 178.745 176.870 -0.118 0.000 1.119 37 L CA 0.808 55.578 54.840 -0.117 0.000 0.809 37 L CB -0.203 41.770 42.059 -0.144 0.000 0.933 37 L HN 0.512 nan 8.230 nan 0.000 0.449 38 A N -0.781 121.928 122.820 -0.184 0.000 2.301 38 A HA 0.407 4.726 4.320 -0.000 0.000 0.312 38 A C 1.174 178.529 177.584 -0.383 0.000 1.182 38 A CA 0.015 51.877 52.037 -0.292 0.000 0.826 38 A CB 0.476 19.242 19.000 -0.390 0.000 1.134 38 A HN 0.297 nan 8.150 nan 0.000 0.501 39 T N -0.619 113.776 114.554 -0.264 0.000 3.014 39 T HA 0.102 4.452 4.350 -0.000 0.000 0.263 39 T C 0.337 174.898 174.700 -0.233 0.000 1.078 39 T CA 0.987 62.974 62.100 -0.188 0.000 1.135 39 T CB -0.248 68.549 68.868 -0.118 0.000 0.895 39 T HN 0.391 nan 8.240 nan 0.000 0.480 40 V N 2.349 122.048 119.914 -0.359 0.000 2.349 40 V HA 0.434 4.554 4.120 -0.000 0.000 0.284 40 V C -0.856 174.890 176.094 -0.580 0.000 1.014 40 V CA -1.139 60.957 62.300 -0.341 0.000 0.826 40 V CB 0.714 32.411 31.823 -0.210 0.000 1.009 40 V HN 0.418 nan 8.190 nan 0.000 0.431 41 H N 2.550 121.216 119.070 -0.673 0.000 2.509 41 H HA 0.314 4.870 4.556 -0.000 0.000 0.359 41 H C 0.939 175.917 175.328 -0.583 0.000 1.253 41 H CA -0.008 55.493 56.048 -0.911 0.000 1.373 41 H CB 0.639 29.768 29.762 -1.055 0.000 1.555 41 H HN 0.712 nan 8.280 nan 0.000 0.586 42 Y N -0.037 120.281 120.300 0.030 0.000 2.165 42 Y HA -0.258 4.292 4.550 -0.000 0.000 0.286 42 Y C 2.145 177.851 175.900 -0.325 0.000 1.155 42 Y CA 1.871 59.953 58.100 -0.030 0.000 1.164 42 Y CB -0.903 37.641 38.460 0.139 0.000 0.978 42 Y HN 0.797 nan 8.280 nan 0.000 0.513 43 H N -1.719 116.537 119.070 -1.357 0.000 2.495 43 H HA 0.029 4.585 4.556 -0.000 0.000 0.287 43 H C 1.119 175.974 175.328 -0.789 0.000 1.033 43 H CA 1.088 56.267 56.048 -1.449 0.000 1.307 43 H CB -0.498 27.817 29.762 -2.412 0.000 1.401 43 H HN 0.310 nan 8.280 nan 0.000 0.555 44 D N 0.979 120.857 120.400 -0.870 0.000 2.123 44 D HA -0.072 4.568 4.640 -0.000 0.000 0.200 44 D C 2.142 178.247 176.300 -0.324 0.000 0.976 44 D CA 1.074 54.790 54.000 -0.474 0.000 0.831 44 D CB -0.006 40.535 40.800 -0.431 0.000 0.974 44 D HN 0.442 nan 8.370 nan 0.000 0.469 45 I N 0.782 121.161 120.570 -0.318 0.000 2.127 45 I HA -0.266 3.903 4.170 -0.000 0.000 0.241 45 I C 2.454 178.401 176.117 -0.284 0.000 1.075 45 I CA 0.936 62.103 61.300 -0.222 0.000 1.334 45 I CB -0.231 37.685 38.000 -0.139 0.000 1.040 45 I HN -0.052 nan 8.210 nan 0.000 0.405 46 L N 0.311 121.282 121.223 -0.420 0.000 2.056 46 L HA -0.158 4.181 4.340 -0.000 0.000 0.207 46 L C 2.824 179.219 176.870 -0.790 0.000 1.078 46 L CA 1.225 55.605 54.840 -0.765 0.000 0.749 46 L CB -0.771 40.697 42.059 -0.985 0.000 0.901 46 L HN 0.237 nan 8.230 nan 0.000 0.433 47 A N 0.155 122.732 122.820 -0.405 0.000 1.940 47 A HA -0.186 4.134 4.320 -0.000 0.000 0.219 47 A C 2.538 180.109 177.584 -0.021 0.000 1.176 47 A CA 1.827 53.818 52.037 -0.077 0.000 0.631 47 A CB -0.687 18.329 19.000 0.026 0.000 0.814 47 A HN 0.403 nan 8.150 nan 0.000 0.446 48 A N 0.120 122.885 122.820 -0.092 0.000 1.873 48 A HA -0.158 4.162 4.320 -0.000 0.000 0.215 48 A C 1.747 179.326 177.584 -0.008 0.000 1.186 48 A CA 1.827 53.839 52.037 -0.041 0.000 0.616 48 A CB -0.613 18.346 19.000 -0.067 0.000 0.823 48 A HN 0.439 nan 8.150 nan 0.000 0.442 49 D N -1.147 119.217 120.400 -0.060 0.000 2.178 49 D HA -0.147 4.493 4.640 -0.000 0.000 0.201 49 D C 1.397 177.818 176.300 0.203 0.000 0.980 49 D CA 0.882 54.892 54.000 0.018 0.000 0.842 49 D CB -0.270 40.508 40.800 -0.036 0.000 0.948 49 D HN 0.707 nan 8.370 nan 0.000 0.472 50 W N 0.761 122.084 121.300 0.039 0.000 3.003 50 W HA 0.116 4.776 4.660 -0.000 0.000 0.257 50 W C 0.167 176.696 176.519 0.017 0.000 1.308 50 W CA -0.332 57.029 57.345 0.028 0.000 1.529 50 W CB -0.937 28.568 29.460 0.075 0.000 1.115 50 W HN 0.032 nan 8.180 nan 0.000 0.659 51 D N 0.404 120.938 120.400 0.224 0.000 2.803 51 D HA -0.174 4.465 4.640 -0.000 0.000 0.233 51 D C -0.029 176.363 176.300 0.155 0.000 1.182 51 D CA 0.531 54.614 54.000 0.139 0.000 0.726 51 D CB -0.743 40.110 40.800 0.088 0.000 0.987 51 D HN -0.038 nan 8.370 nan 0.000 0.412 52 V N -0.381 119.656 119.914 0.204 0.000 2.843 52 V HA 0.172 4.292 4.120 -0.000 0.000 0.305 52 V C 1.648 177.824 176.094 0.137 0.000 1.065 52 V CA 0.521 62.949 62.300 0.214 0.000 1.116 52 V CB 1.847 33.849 31.823 0.298 0.000 0.968 52 V HN 0.421 nan 8.190 nan 0.000 0.487 53 E N 3.819 124.090 120.200 0.118 0.000 2.072 53 E HA -0.071 4.279 4.350 -0.000 0.000 0.191 53 E C 0.854 177.508 176.600 0.091 0.000 0.985 53 E CA 1.183 57.635 56.400 0.087 0.000 0.801 53 E CB 0.273 30.017 29.700 0.072 0.000 0.750 53 E HN 0.916 nan 8.360 nan 0.000 0.452 54 R N -1.195 119.373 120.500 0.115 0.000 2.692 54 R HA 0.428 4.768 4.340 -0.000 0.000 0.269 54 R C -1.563 174.834 176.300 0.160 0.000 1.030 54 R CA -0.766 55.402 56.100 0.114 0.000 0.882 54 R CB 1.425 31.774 30.300 0.082 0.000 1.250 54 R HN -0.073 nan 8.270 nan 0.000 0.465 55 S N 0.875 116.677 115.700 0.170 0.000 2.774 55 S HA 0.272 4.742 4.470 -0.000 0.000 0.297 55 S C -1.285 173.435 174.600 0.201 0.000 1.143 55 S CA -0.795 57.563 58.200 0.264 0.000 1.090 55 S CB 0.727 64.120 63.200 0.321 0.000 1.019 55 S HN 0.575 nan 8.310 nan 0.000 0.482 56 D N 3.781 124.278 120.400 0.160 0.000 2.316 56 D HA 0.108 4.748 4.640 -0.000 0.000 0.245 56 D C -0.314 176.049 176.300 0.105 0.000 1.171 56 D CA -0.085 53.965 54.000 0.083 0.000 0.856 56 D CB 0.771 41.578 40.800 0.012 0.000 1.090 56 D HN 0.446 nan 8.370 nan 0.000 0.476 57 N N 3.365 122.084 118.700 0.031 0.000 2.462 57 N HA 0.133 4.873 4.740 -0.000 0.000 0.242 57 N C -0.443 175.037 175.510 -0.050 0.000 1.010 57 N CA -0.324 52.691 53.050 -0.058 0.000 0.939 57 N CB 0.636 39.046 38.487 -0.128 0.000 1.127 57 N HN 0.332 nan 8.380 nan 0.000 0.509 58 L N 2.464 123.663 121.223 -0.039 0.000 3.108 58 L HA 0.432 4.771 4.340 -0.000 0.000 0.251 58 L C 1.110 177.963 176.870 -0.027 0.000 1.315 58 L CA -0.595 54.226 54.840 -0.031 0.000 1.048 58 L CB 0.696 42.735 42.059 -0.032 0.000 1.432 58 L HN 0.424 nan 8.230 nan 0.000 0.543 59 G N 0.716 109.484 108.800 -0.053 0.000 2.377 59 G HA2 0.715 4.674 3.960 -0.000 0.000 0.299 59 G HA3 0.715 4.674 3.960 -0.000 0.000 0.299 59 G C -0.619 174.263 174.900 -0.029 0.000 1.150 59 G CA -0.261 44.812 45.100 -0.044 0.000 0.847 59 G HN 0.124 nan 8.290 nan 0.000 0.501 60 I N 1.279 121.847 120.570 -0.003 0.000 2.512 60 I HA 0.161 4.331 4.170 -0.000 0.000 0.287 60 I C 0.500 176.627 176.117 0.018 0.000 1.069 60 I CA -0.775 60.531 61.300 0.010 0.000 1.056 60 I CB 2.146 40.164 38.000 0.031 0.000 1.229 60 I HN 0.539 nan 8.210 nan 0.000 0.429 61 S N 4.483 120.189 115.700 0.010 0.000 2.626 61 S HA 0.181 4.651 4.470 -0.000 0.000 0.303 61 S C 1.261 175.875 174.600 0.022 0.000 1.256 61 S CA 1.265 59.474 58.200 0.015 0.000 1.069 61 S CB 0.066 63.268 63.200 0.003 0.000 0.807 61 S HN 1.176 nan 8.310 nan 0.000 0.500 62 G N 2.928 111.742 108.800 0.023 0.000 2.176 62 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.253 62 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.253 62 G C 0.296 175.204 174.900 0.012 0.000 0.979 62 G CA 0.412 45.499 45.100 -0.022 0.000 0.641 62 G HN 1.440 nan 8.290 nan 0.000 0.530 63 S N 1.165 116.910 115.700 0.075 0.000 2.549 63 S HA 0.564 5.034 4.470 -0.000 0.000 0.283 63 S C 0.955 175.652 174.600 0.161 0.000 1.320 63 S CA 1.059 59.341 58.200 0.136 0.000 1.058 63 S CB 0.506 63.770 63.200 0.107 0.000 0.882 63 S HN 1.343 nan 8.310 nan 0.000 0.498 64 T N 2.792 117.477 114.554 0.219 0.000 2.936 64 T HA 0.505 4.855 4.350 -0.000 0.000 0.282 64 T C 1.539 176.376 174.700 0.228 0.000 1.003 64 T CA -0.899 61.339 62.100 0.230 0.000 1.005 64 T CB 0.755 69.780 68.868 0.261 0.000 1.097 64 T HN 0.555 nan 8.240 nan 0.000 0.532 65 I N 0.544 121.288 120.570 0.291 0.000 2.286 65 I HA 0.141 4.311 4.170 -0.000 0.000 0.245 65 I C 1.960 178.191 176.117 0.191 0.000 1.104 65 I CA 0.757 62.204 61.300 0.245 0.000 1.397 65 I CB -0.673 37.495 38.000 0.280 0.000 1.072 65 I HN 0.872 nan 8.210 nan 0.000 0.417 66 G N -0.025 108.921 108.800 0.244 0.000 2.535 66 G HA2 0.087 4.047 3.960 -0.000 0.000 0.282 66 G HA3 0.087 4.047 3.960 -0.000 0.000 0.282 66 G C 1.085 176.065 174.900 0.133 0.000 1.350 66 G CA 0.320 45.527 45.100 0.179 0.000 1.039 66 G HN 0.316 nan 8.290 nan 0.000 0.509 67 S N -0.876 114.879 115.700 0.091 0.000 2.500 67 S HA -0.086 4.384 4.470 -0.000 0.000 0.239 67 S C 2.067 176.663 174.600 -0.006 0.000 0.989 67 S CA 0.698 58.925 58.200 0.045 0.000 0.951 67 S CB -0.162 63.054 63.200 0.028 0.000 0.759 67 S HN 0.483 nan 8.310 nan 0.000 0.523 68 R N 0.277 120.771 120.500 -0.009 0.000 2.075 68 R HA 0.113 4.453 4.340 -0.000 0.000 0.232 68 R C -0.240 175.771 176.300 -0.481 0.000 1.126 68 R CA 1.042 57.018 56.100 -0.207 0.000 0.963 68 R CB -0.354 29.899 30.300 -0.078 0.000 0.858 68 R HN 0.586 nan 8.270 nan 0.000 0.435 69 Y N 0.346 120.688 120.300 0.070 0.000 2.307 69 Y HA 0.156 4.706 4.550 -0.000 0.000 0.323 69 Y C -0.649 175.292 175.900 0.068 0.000 1.100 69 Y CA -1.048 57.093 58.100 0.068 0.000 1.140 69 Y CB 1.377 39.883 38.460 0.076 0.000 1.159 69 Y HN 0.072 nan 8.280 nan 0.000 0.436 70 D N 1.719 122.223 120.400 0.173 0.000 2.735 70 D HA -0.195 4.444 4.640 -0.000 0.000 0.235 70 D C 0.667 177.037 176.300 0.117 0.000 1.175 70 D CA 1.051 55.126 54.000 0.125 0.000 0.683 70 D CB -0.321 40.554 40.800 0.124 0.000 1.008 70 D HN 0.744 nan 8.370 nan 0.000 0.416 74 V N 0.186 120.226 119.914 0.209 0.000 3.151 74 V HA 0.176 4.296 4.120 -0.000 0.000 0.241 74 V C 1.885 177.953 176.094 -0.045 0.000 1.173 74 V CA 1.597 63.947 62.300 0.083 0.000 1.154 74 V CB -0.297 31.548 31.823 0.036 0.000 0.898 74 V HN 0.466 nan 8.190 nan 0.000 0.473 75 R N -0.007 120.516 120.500 0.038 0.000 2.193 75 R HA -0.159 4.181 4.340 -0.000 0.000 0.229 75 R C 2.161 178.451 176.300 -0.017 0.000 1.110 75 R CA 1.867 57.967 56.100 -0.001 0.000 0.988 75 R CB -0.648 29.674 30.300 0.037 0.000 0.871 75 R HN 0.890 nan 8.270 nan 0.000 0.458 76 Y N 0.653 120.965 120.300 0.019 0.000 2.384 76 Y HA -0.179 4.371 4.550 -0.000 0.000 0.289 76 Y C 1.489 177.456 175.900 0.111 0.000 1.152 76 Y CA 0.959 59.064 58.100 0.008 0.000 1.258 76 Y CB -0.518 37.947 38.460 0.009 0.000 0.979 76 Y HN 0.007 nan 8.280 nan 0.000 0.549 77 Q N 0.641 120.058 119.800 -0.637 0.000 2.488 77 Q HA 0.063 4.402 4.340 -0.000 0.000 0.211 77 Q C 2.047 178.008 176.000 -0.064 0.000 0.967 77 Q CA 0.669 56.222 55.803 -0.416 0.000 0.926 77 Q CB -0.045 28.377 28.738 -0.526 0.000 0.992 77 Q HN 0.718 nan 8.270 nan 0.000 0.506 78 A N 0.583 123.378 122.820 -0.041 0.000 2.251 78 A HA 0.125 4.445 4.320 -0.000 0.000 0.209 78 A C 0.838 178.449 177.584 0.044 0.000 1.187 78 A CA -0.265 51.776 52.037 0.007 0.000 0.823 78 A CB -0.009 18.982 19.000 -0.015 0.000 0.846 78 A HN 0.201 nan 8.150 nan 0.000 0.486 79 I N 1.918 122.526 120.570 0.063 0.000 2.683 79 I HA 0.047 4.217 4.170 -0.000 0.000 0.286 79 I C -2.077 174.144 176.117 0.174 0.000 1.175 79 I CA -1.423 59.866 61.300 -0.018 0.000 1.429 79 I CB 0.557 38.323 38.000 -0.389 0.000 1.371 79 I HN 0.089 nan 8.210 nan 0.000 0.569 80 P HA -0.008 nan 4.420 nan 0.000 0.266 80 P C 0.223 177.710 177.300 0.310 0.000 1.195 80 P CA 0.078 63.265 63.100 0.145 0.000 0.768 80 P CB 0.566 32.305 31.700 0.065 0.000 0.838 81 E N 1.384 121.747 120.200 0.271 0.000 2.209 81 E HA -0.188 4.162 4.350 -0.000 0.000 0.196 81 E C 0.753 177.530 176.600 0.294 0.000 0.993 81 E CA 1.335 57.907 56.400 0.285 0.000 0.819 81 E CB -0.099 29.652 29.700 0.085 0.000 0.745 81 E HN 0.577 nan 8.360 nan 0.000 0.477 82 D N -0.494 120.023 120.400 0.195 0.000 2.525 82 D HA 0.129 4.768 4.640 -0.000 0.000 0.229 82 D C -0.262 176.105 176.300 0.111 0.000 1.202 82 D CA -0.273 53.816 54.000 0.148 0.000 0.828 82 D CB -0.197 40.661 40.800 0.096 0.000 1.008 82 D HN 0.004 nan 8.370 nan 0.000 0.493 83 A N 1.580 124.457 122.820 0.096 0.000 2.546 83 A HA 0.156 4.475 4.320 -0.000 0.000 0.243 83 A C 1.037 178.593 177.584 -0.047 0.000 1.063 83 A CA 0.112 52.114 52.037 -0.058 0.000 0.757 83 A CB 0.311 19.150 19.000 -0.269 0.000 0.991 83 A HN 0.313 nan 8.150 nan 0.000 0.503 84 D N 0.751 121.118 120.400 -0.055 0.000 2.369 84 D HA 0.162 4.801 4.640 -0.000 0.000 0.211 84 D C -0.295 175.890 176.300 -0.192 0.000 1.077 84 D CA 0.064 54.049 54.000 -0.025 0.000 0.842 84 D CB 0.081 40.934 40.800 0.089 0.000 0.947 84 D HN 0.282 nan 8.370 nan 0.000 0.509 85 F N 0.447 120.052 119.950 -0.575 0.000 2.635 85 F HA 0.493 5.020 4.527 -0.000 0.000 0.314 85 F C -2.114 173.235 175.800 -0.751 0.000 1.119 85 F CA -1.332 56.111 58.000 -0.928 0.000 1.000 85 F CB 1.347 39.383 39.000 -1.607 0.000 1.278 85 F HN -0.234 nan 8.300 nan 0.000 0.446 86 I N 5.288 125.028 120.570 -1.382 0.000 2.447 86 I HA 0.712 4.882 4.170 -0.000 0.000 0.287 86 I C -0.673 174.628 176.117 -1.361 0.000 1.023 86 I CA -0.791 59.789 61.300 -1.200 0.000 1.083 86 I CB 1.863 39.364 38.000 -0.831 0.000 1.245 86 I HN 0.785 nan 8.210 nan 0.000 0.434 87 A N 6.365 128.511 122.820 -1.123 0.000 2.318 87 A HA 0.845 5.165 4.320 -0.000 0.000 0.324 87 A C -0.829 176.555 177.584 -0.333 0.000 1.170 87 A CA -0.539 51.116 52.037 -0.637 0.000 0.810 87 A CB 1.328 20.156 19.000 -0.287 0.000 1.198 87 A HN 0.430 nan 8.150 nan 0.000 0.484 88 V N 2.651 122.343 119.914 -0.369 0.000 2.409 88 V HA 0.453 4.573 4.120 -0.000 0.000 0.291 88 V C -1.148 174.615 176.094 -0.552 0.000 1.020 88 V CA -0.279 61.747 62.300 -0.457 0.000 0.848 88 V CB 1.268 32.701 31.823 -0.651 0.000 0.990 88 V HN 0.767 nan 8.190 nan 0.000 0.430 89 F N 4.626 124.354 119.950 -0.370 0.000 2.564 89 F HA 0.839 5.366 4.527 -0.000 0.000 0.368 89 F C 0.335 176.078 175.800 -0.095 0.000 1.127 89 F CA -1.037 56.836 58.000 -0.212 0.000 1.170 89 F CB 0.902 39.896 39.000 -0.010 0.000 1.397 89 F HN 0.574 nan 8.300 nan 0.000 0.493 90 G N 0.388 109.347 108.800 0.265 0.000 2.708 90 G HA2 0.535 4.494 3.960 -0.000 0.000 0.289 90 G HA3 0.535 4.494 3.960 -0.000 0.000 0.289 90 G C 0.177 175.381 174.900 0.508 0.000 1.416 90 G CA -0.290 45.013 45.100 0.337 0.000 0.829 90 G HN 1.149 nan 8.290 nan 0.000 0.480 91 G N -1.841 107.198 108.800 0.398 0.000 2.316 91 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.203 91 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.203 91 G C 1.353 176.265 174.900 0.019 0.000 0.999 91 G CA 0.900 46.178 45.100 0.297 0.000 0.649 91 G HN 1.594 nan 8.290 nan 0.000 0.489 92 V N 1.164 121.138 119.914 0.101 0.000 2.548 92 V HA -0.015 4.105 4.120 -0.000 0.000 0.249 92 V C 2.271 178.394 176.094 0.049 0.000 1.055 92 V CA 2.992 65.335 62.300 0.072 0.000 1.065 92 V CB -0.431 31.467 31.823 0.125 0.000 0.681 92 V HN 0.560 nan 8.190 nan 0.000 0.462 93 N N -0.072 118.666 118.700 0.063 0.000 2.250 93 N HA -0.131 4.609 4.740 -0.000 0.000 0.181 93 N C 1.322 176.769 175.510 -0.105 0.000 1.017 93 N CA 1.422 54.495 53.050 0.038 0.000 0.866 93 N CB -0.118 38.435 38.487 0.109 0.000 0.985 93 N HN 0.536 nan 8.380 nan 0.000 0.429 94 D N -0.060 120.281 120.400 -0.098 0.000 2.123 94 D HA -0.212 4.428 4.640 -0.000 0.000 0.196 94 D C 1.564 177.510 176.300 -0.591 0.000 0.992 94 D CA 0.950 54.832 54.000 -0.195 0.000 0.833 94 D CB -0.177 40.525 40.800 -0.163 0.000 0.954 94 D HN 0.314 nan 8.370 nan 0.000 0.455 95 Y N 1.140 120.808 120.300 -1.054 0.000 2.089 95 Y HA -0.074 4.475 4.550 -0.000 0.000 0.282 95 Y C 2.402 177.857 175.900 -0.743 0.000 1.139 95 Y CA 2.043 59.366 58.100 -1.295 0.000 1.123 95 Y CB -0.741 37.090 38.460 -1.048 0.000 0.980 95 Y HN -0.033 nan 8.280 nan 0.000 0.493 96 G N -0.153 108.034 108.800 -1.021 0.000 2.484 96 G HA2 -0.124 3.836 3.960 -0.000 0.000 0.218 96 G HA3 -0.124 3.836 3.960 -0.000 0.000 0.218 96 G C 1.336 175.463 174.900 -1.288 0.000 1.130 96 G CA 0.290 44.372 45.100 -1.696 0.000 0.784 96 G HN 0.409 nan 8.290 nan 0.000 0.543 97 R N 0.407 120.506 120.500 -0.668 0.000 2.552 97 R HA 0.174 4.514 4.340 -0.000 0.000 0.314 97 R C -0.371 175.874 176.300 -0.092 0.000 1.041 97 R CA -0.085 55.874 56.100 -0.235 0.000 1.076 97 R CB 0.389 30.691 30.300 0.002 0.000 1.290 97 R HN 0.033 nan 8.270 nan 0.000 0.563 98 D N 1.815 122.085 120.400 -0.216 0.000 2.718 98 D HA -0.163 4.477 4.640 -0.000 0.000 0.242 98 D C -0.497 175.830 176.300 0.044 0.000 1.123 98 D CA 0.980 54.936 54.000 -0.072 0.000 0.690 98 D CB -0.753 40.024 40.800 -0.038 0.000 1.059 98 D HN 0.254 nan 8.370 nan 0.000 0.429 99 Q N 0.683 120.519 119.800 0.061 0.000 2.296 99 Q HA 0.328 4.668 4.340 -0.000 0.000 0.262 99 Q C -2.492 173.630 176.000 0.203 0.000 0.981 99 Q CA -1.123 54.768 55.803 0.147 0.000 0.905 99 Q CB 0.913 29.765 28.738 0.189 0.000 1.186 99 Q HN -0.018 nan 8.270 nan 0.000 0.399 100 P HA -0.121 nan 4.420 nan 0.000 0.264 100 P C -0.108 177.237 177.300 0.075 0.000 1.183 100 P CA -0.008 63.185 63.100 0.156 0.000 0.763 100 P CB 0.586 32.364 31.700 0.131 0.000 0.807 101 L N 3.893 125.016 121.223 -0.166 0.000 2.072 101 L HA 0.130 4.470 4.340 -0.000 0.000 0.205 101 L C 1.270 178.140 176.870 0.000 0.000 1.079 101 L CA 2.478 57.070 54.840 -0.413 0.000 0.752 101 L CB -1.296 40.058 42.059 -1.174 0.000 0.906 101 L HN 0.729 nan 8.230 nan 0.000 0.436 102 G N -0.452 108.369 108.800 0.035 0.000 2.598 102 G HA2 -0.322 3.638 3.960 -0.000 0.000 0.244 102 G HA3 -0.322 3.638 3.960 -0.000 0.000 0.244 102 G C -0.403 174.553 174.900 0.093 0.000 1.302 102 G CA 0.252 45.418 45.100 0.111 0.000 0.903 102 G HN 0.657 nan 8.290 nan 0.000 0.575 103 Q N -1.874 117.868 119.800 -0.096 0.000 2.379 103 Q HA 0.547 4.887 4.340 -0.000 0.000 0.278 103 Q C -0.764 174.752 176.000 -0.808 0.000 1.068 103 Q CA -0.992 54.563 55.803 -0.414 0.000 0.816 103 Q CB 1.880 30.511 28.738 -0.178 0.000 1.387 103 Q HN 0.981 nan 8.270 nan 0.000 0.413 104 Y N 2.338 121.883 120.300 -1.258 0.000 2.802 104 Y HA 0.208 4.758 4.550 -0.000 0.000 0.333 104 Y C 1.107 176.790 175.900 -0.362 0.000 1.244 104 Y CA 2.386 59.966 58.100 -0.866 0.000 1.558 104 Y CB 0.252 38.395 38.460 -0.529 0.000 1.233 104 Y HN 0.866 nan 8.280 nan 0.000 0.547 105 G N 3.470 111.858 108.800 -0.687 0.000 2.253 105 G HA2 -0.251 3.708 3.960 -0.000 0.000 0.209 105 G HA3 -0.251 3.708 3.960 -0.000 0.000 0.209 105 G C -0.285 174.472 174.900 -0.240 0.000 0.997 105 G CA -0.120 44.706 45.100 -0.456 0.000 0.640 105 G HN 0.606 nan 8.290 nan 0.000 0.496 106 D N 0.313 120.602 120.400 -0.184 0.000 2.443 106 D HA 0.435 5.075 4.640 -0.000 0.000 0.239 106 D C 1.465 177.731 176.300 -0.057 0.000 1.136 106 D CA 0.757 54.708 54.000 -0.081 0.000 0.879 106 D CB 1.005 41.792 40.800 -0.022 0.000 1.195 106 D HN 0.744 nan 8.370 nan 0.000 0.443 107 C N -0.310 118.968 119.300 -0.037 0.000 3.365 107 C HA 0.355 4.815 4.460 -0.000 0.000 0.266 107 C C 0.045 175.030 174.990 -0.008 0.000 1.631 107 C CA -0.785 58.218 59.018 -0.025 0.000 1.789 107 C CB -0.850 26.873 27.740 -0.029 0.000 3.088 107 C HN 0.603 nan 8.230 nan 0.000 0.547 111 T N -1.024 113.584 114.554 0.091 0.000 2.930 111 T HA 0.665 5.014 4.350 -0.000 0.000 0.290 111 T C 0.618 175.419 174.700 0.168 0.000 1.052 111 T CA -0.708 61.470 62.100 0.130 0.000 1.017 111 T CB 1.445 70.385 68.868 0.120 0.000 1.137 111 T HN -0.072 nan 8.240 nan 0.000 0.511 112 F N 0.445 120.402 119.950 0.012 0.000 2.134 112 F HA 0.014 4.541 4.527 -0.000 0.000 0.299 112 F C 1.845 177.596 175.800 -0.082 0.000 1.097 112 F CA 0.999 58.976 58.000 -0.038 0.000 1.264 112 F CB -0.692 38.235 39.000 -0.122 0.000 1.001 112 F HN 0.721 nan 8.300 nan 0.000 0.479 113 Y N 0.067 120.317 120.300 -0.085 0.000 2.145 113 Y HA -0.069 4.481 4.550 -0.000 0.000 0.286 113 Y C 2.763 178.565 175.900 -0.164 0.000 1.145 113 Y CA 1.630 59.631 58.100 -0.165 0.000 1.148 113 Y CB -1.180 37.235 38.460 -0.076 0.000 0.981 113 Y HN 0.090 nan 8.280 nan 0.000 0.507 114 G N -0.786 108.057 108.800 0.071 0.000 2.422 114 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.218 114 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.218 114 G C 1.869 176.746 174.900 -0.039 0.000 1.146 114 G CA 0.963 46.068 45.100 0.008 0.000 0.769 114 G HN 0.475 nan 8.290 nan 0.000 0.547 115 A N 0.238 123.025 122.820 -0.056 0.000 1.897 115 A HA 0.322 4.642 4.320 -0.000 0.000 0.215 115 A C 1.567 179.056 177.584 -0.158 0.000 1.181 115 A CA 0.214 52.211 52.037 -0.068 0.000 0.620 115 A CB -0.326 18.669 19.000 -0.008 0.000 0.821 115 A HN 0.340 nan 8.150 nan 0.000 0.443 120 L N 0.775 121.706 121.223 -0.487 0.000 2.079 120 L HA -0.184 4.156 4.340 -0.000 0.000 0.210 120 L C 2.247 178.767 176.870 -0.584 0.000 1.081 120 L CA 2.236 56.701 54.840 -0.625 0.000 0.752 120 L CB -0.671 40.745 42.059 -1.071 0.000 0.896 120 L HN 0.356 nan 8.230 nan 0.000 0.433 121 T N -0.509 113.736 114.554 -0.515 0.000 2.737 121 T HA -0.116 4.234 4.350 -0.000 0.000 0.265 121 T C 1.894 176.531 174.700 -0.105 0.000 1.038 121 T CA 1.265 63.281 62.100 -0.140 0.000 1.144 121 T CB -0.650 68.211 68.868 -0.012 0.000 0.866 121 T HN 0.551 nan 8.240 nan 0.000 0.434 122 G N 1.614 110.274 108.800 -0.232 0.000 2.476 122 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.218 122 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.218 122 G C 1.491 176.362 174.900 -0.048 0.000 1.164 122 G CA 0.739 45.710 45.100 -0.216 0.000 0.768 122 G HN 0.445 nan 8.290 nan 0.000 0.560 123 L N -0.254 120.877 121.223 -0.154 0.000 2.056 123 L HA -0.071 4.269 4.340 -0.000 0.000 0.207 123 L C 3.158 180.169 176.870 0.235 0.000 1.078 123 L CA 0.940 55.873 54.840 0.154 0.000 0.749 123 L CB -0.289 41.730 42.059 -0.067 0.000 0.901 123 L HN 0.165 nan 8.230 nan 0.000 0.433 124 Q N -0.784 119.078 119.800 0.104 0.000 2.245 124 Q HA -0.076 4.263 4.340 -0.000 0.000 0.201 124 Q C 2.226 178.292 176.000 0.110 0.000 0.955 124 Q CA 1.458 57.341 55.803 0.132 0.000 0.870 124 Q CB -0.303 28.531 28.738 0.160 0.000 0.945 124 Q HN 0.465 nan 8.270 nan 0.000 0.461 125 T N 1.611 116.211 114.554 0.077 0.000 2.770 125 T HA -0.020 4.330 4.350 -0.000 0.000 0.263 125 T C 1.499 176.178 174.700 -0.035 0.000 1.039 125 T CA 1.047 63.165 62.100 0.030 0.000 1.142 125 T CB -0.004 68.879 68.868 0.025 0.000 0.868 125 T HN 0.275 nan 8.240 nan 0.000 0.435 126 N N -0.561 118.090 118.700 -0.083 0.000 2.405 126 N HA 0.014 4.754 4.740 -0.000 0.000 0.175 126 N C -0.077 175.070 175.510 -0.605 0.000 1.051 126 N CA 0.503 53.289 53.050 -0.439 0.000 0.899 126 N CB 0.481 38.502 38.487 -0.778 0.000 1.000 126 N HN 0.479 nan 8.380 nan 0.000 0.451 127 W N 2.102 123.415 121.300 0.021 0.000 1.759 127 W HA 0.302 4.962 4.660 -0.000 0.000 0.291 127 W C -1.950 174.579 176.519 0.018 0.000 0.855 127 W CA -1.171 56.179 57.345 0.009 0.000 2.167 127 W CB 0.806 30.255 29.460 -0.017 0.000 2.351 127 W HN -0.036 nan 8.180 nan 0.000 0.423 128 P HA -0.155 nan 4.420 nan 0.000 0.218 128 P C 1.544 178.927 177.300 0.139 0.000 1.149 128 P CA 2.074 65.250 63.100 0.128 0.000 0.817 128 P CB -0.034 31.711 31.700 0.076 0.000 0.785 129 T N -4.073 110.570 114.554 0.147 0.000 3.086 129 T HA 0.179 4.529 4.350 -0.000 0.000 0.250 129 T C 0.630 175.435 174.700 0.176 0.000 1.074 129 T CA -0.221 61.971 62.100 0.153 0.000 0.988 129 T CB -0.623 68.325 68.868 0.133 0.000 0.988 129 T HN -0.218 nan 8.240 nan 0.000 0.530 130 V N 4.886 124.903 119.914 0.172 0.000 2.488 130 V HA 0.345 4.465 4.120 -0.000 0.000 0.277 130 V C -2.046 174.083 176.094 0.058 0.000 1.046 130 V CA -2.137 60.223 62.300 0.100 0.000 0.986 130 V CB 1.015 32.876 31.823 0.062 0.000 0.989 130 V HN 0.337 nan 8.190 nan 0.000 0.475 131 P HA 0.265 nan 4.420 nan 0.000 0.268 131 P C -0.952 176.282 177.300 -0.110 0.000 1.204 131 P CA -0.193 62.953 63.100 0.075 0.000 0.768 131 P CB 0.607 32.254 31.700 -0.088 0.000 0.842 132 K N 2.393 122.818 120.400 0.042 0.000 2.469 132 K HA 0.659 4.979 4.320 -0.000 0.000 0.254 132 K C -0.734 175.932 176.600 0.110 0.000 0.939 132 K CA -0.959 55.231 56.287 -0.161 0.000 0.812 132 K CB 1.693 34.120 32.500 -0.122 0.000 1.301 132 K HN 0.259 nan 8.250 nan 0.000 0.433 133 L N -1.250 119.946 121.223 -0.045 0.000 2.393 133 L HA 0.633 4.973 4.340 -0.000 0.000 0.260 133 L C -1.195 175.697 176.870 0.036 0.000 1.002 133 L CA -0.852 54.090 54.840 0.170 0.000 0.818 133 L CB 0.597 42.890 42.059 0.391 0.000 1.369 133 L HN 0.639 nan 8.230 nan 0.000 0.412 134 F N 2.188 122.145 119.950 0.012 0.000 2.421 134 F HA 0.786 5.312 4.527 -0.000 0.000 0.337 134 F C -0.342 175.434 175.800 -0.041 0.000 1.105 134 F CA -0.454 57.537 58.000 -0.016 0.000 1.049 134 F CB 1.275 40.266 39.000 -0.015 0.000 1.139 134 F HN 0.479 nan 8.300 nan 0.000 0.479 135 I N 4.931 125.463 120.570 -0.062 0.000 2.389 135 I HA 0.298 4.468 4.170 -0.000 0.000 0.288 135 I C -0.681 175.423 176.117 -0.022 0.000 0.999 135 I CA -0.513 60.642 61.300 -0.243 0.000 1.129 135 I CB 1.804 39.311 38.000 -0.822 0.000 1.288 135 I HN 0.548 nan 8.210 nan 0.000 0.444 136 S N 4.654 120.437 115.700 0.139 0.000 2.549 136 S HA 0.847 5.317 4.470 -0.000 0.000 0.297 136 S C -0.086 174.574 174.600 0.099 0.000 1.115 136 S CA -0.824 57.529 58.200 0.255 0.000 1.059 136 S CB 1.969 65.374 63.200 0.340 0.000 1.046 136 S HN 0.693 nan 8.310 nan 0.000 0.506 137 A N 2.324 125.293 122.820 0.247 0.000 2.366 137 A HA 0.558 4.878 4.320 -0.000 0.000 0.249 137 A C 0.387 178.045 177.584 0.123 0.000 1.084 137 A CA -0.809 51.381 52.037 0.256 0.000 0.794 137 A CB -0.391 18.783 19.000 0.290 0.000 1.034 137 A HN 0.881 nan 8.150 nan 0.000 0.491 138 I N 1.705 122.259 120.570 -0.027 0.000 2.932 138 I HA -0.085 4.085 4.170 -0.000 0.000 0.295 138 I C 1.151 177.174 176.117 -0.156 0.000 1.227 138 I CA 0.254 61.411 61.300 -0.238 0.000 1.429 138 I CB 0.155 37.779 38.000 -0.627 0.000 1.339 138 I HN 0.629 nan 8.210 nan 0.000 0.589 139 H N 6.807 125.654 119.070 -0.372 0.000 3.157 139 H HA 0.091 4.647 4.556 -0.000 0.000 0.299 139 H C -0.200 175.034 175.328 -0.157 0.000 0.961 139 H CA -0.004 55.878 56.048 -0.278 0.000 1.428 139 H CB 0.194 29.648 29.762 -0.514 0.000 1.459 139 H HN 0.468 nan 8.280 nan 0.000 0.566 140 I N 2.438 123.146 120.570 0.231 0.000 2.797 140 I HA 0.570 4.740 4.170 -0.000 0.000 0.310 140 I C 0.825 177.174 176.117 0.387 0.000 0.990 140 I CA -0.676 60.809 61.300 0.309 0.000 1.228 140 I CB 1.240 39.410 38.000 0.284 0.000 1.406 140 I HN 0.458 nan 8.210 nan 0.000 0.534 141 G N 1.524 110.530 108.800 0.343 0.000 2.543 141 G HA2 0.359 4.319 3.960 -0.000 0.000 0.267 141 G HA3 0.359 4.319 3.960 -0.000 0.000 0.267 141 G C 0.040 175.094 174.900 0.257 0.000 1.406 141 G CA -0.586 44.672 45.100 0.263 0.000 1.048 141 G HN 0.657 nan 8.290 nan 0.000 0.548 142 S N -0.504 115.317 115.700 0.201 0.000 2.650 142 S HA 0.171 4.641 4.470 -0.000 0.000 0.240 142 S C 0.356 175.055 174.600 0.166 0.000 1.007 142 S CA -0.255 58.060 58.200 0.192 0.000 0.984 142 S CB 0.309 63.598 63.200 0.149 0.000 0.910 142 S HN 0.468 nan 8.310 nan 0.000 0.509 143 D N 0.094 120.591 120.400 0.161 0.000 2.369 143 D HA 0.215 4.855 4.640 -0.000 0.000 0.211 143 D C 0.998 177.368 176.300 0.117 0.000 1.077 143 D CA -0.046 54.021 54.000 0.111 0.000 0.842 143 D CB 0.092 40.936 40.800 0.074 0.000 0.947 143 D HN 0.332 nan 8.370 nan 0.000 0.509 144 F N 1.732 121.692 119.950 0.017 0.000 2.128 144 F HA 0.207 4.734 4.527 -0.000 0.000 0.295 144 F C 1.234 177.021 175.800 -0.021 0.000 1.100 144 F CA 1.665 59.632 58.000 -0.055 0.000 1.260 144 F CB 0.261 39.135 39.000 -0.210 0.000 1.009 144 F HN 0.055 nan 8.300 nan 0.000 0.476 145 G N -1.367 107.471 108.800 0.065 0.000 2.353 145 G HA2 0.414 4.374 3.960 -0.000 0.000 0.424 145 G HA3 0.414 4.374 3.960 -0.000 0.000 0.424 145 G C 0.156 175.203 174.900 0.246 0.000 1.320 145 G CA -0.421 44.678 45.100 -0.003 0.000 0.995 145 G HN 1.137 nan 8.290 nan 0.000 0.580 146 G N -0.376 108.515 108.800 0.152 0.000 2.627 146 G HA2 -0.043 3.917 3.960 -0.000 0.000 0.312 146 G HA3 -0.043 3.917 3.960 -0.000 0.000 0.312 146 G C 1.261 176.242 174.900 0.135 0.000 1.299 146 G CA 1.160 46.364 45.100 0.172 0.000 0.989 146 G HN 2.071 nan 8.290 nan 0.000 0.547 147 S N 0.587 116.304 115.700 0.028 0.000 2.622 147 S HA 0.387 4.857 4.470 -0.000 0.000 0.236 147 S C 0.140 174.580 174.600 -0.267 0.000 0.956 147 S CA -0.138 57.976 58.200 -0.144 0.000 0.971 147 S CB -0.087 62.952 63.200 -0.269 0.000 0.782 147 S HN 0.383 nan 8.310 nan 0.000 0.468 148 F N 2.804 122.760 119.950 0.010 0.000 2.509 148 F HA 0.349 4.876 4.527 -0.000 0.000 0.350 148 F C 0.903 176.787 175.800 0.140 0.000 1.220 148 F CA -0.215 57.825 58.000 0.066 0.000 1.151 148 F CB 0.285 39.397 39.000 0.187 0.000 1.379 148 F HN 0.045 nan 8.300 nan 0.000 0.610 149 S N 1.662 117.527 115.700 0.275 0.000 2.568 149 S HA 0.722 5.192 4.470 -0.000 0.000 0.293 149 S C 0.714 175.524 174.600 0.351 0.000 1.089 149 S CA -0.282 58.081 58.200 0.272 0.000 0.945 149 S CB 1.667 64.973 63.200 0.177 0.000 1.077 149 S HN 0.551 nan 8.310 nan 0.000 0.485 150 A N 2.809 125.804 122.820 0.291 0.000 2.168 150 A HA 0.240 4.560 4.320 -0.000 0.000 0.215 150 A C 1.180 178.960 177.584 0.326 0.000 1.152 150 A CA 1.067 53.308 52.037 0.340 0.000 0.716 150 A CB -0.446 18.698 19.000 0.239 0.000 0.794 150 A HN 0.666 nan 8.150 nan 0.000 0.465 151 V N -1.111 118.956 119.914 0.255 0.000 2.988 151 V HA 0.180 4.300 4.120 -0.000 0.000 0.223 151 V C 1.018 177.247 176.094 0.224 0.000 1.144 151 V CA 1.388 63.810 62.300 0.204 0.000 1.242 151 V CB -0.194 31.715 31.823 0.144 0.000 1.073 151 V HN 0.549 nan 8.190 nan 0.000 0.508 152 T N 0.142 114.828 114.554 0.220 0.000 2.896 152 T HA 0.537 4.887 4.350 -0.000 0.000 0.297 152 T C -0.721 174.058 174.700 0.133 0.000 1.108 152 T CA -0.760 61.479 62.100 0.232 0.000 1.004 152 T CB 2.206 71.150 68.868 0.126 0.000 1.159 152 T HN 0.436 nan 8.240 nan 0.000 0.499 153 N N 0.073 118.786 118.700 0.021 0.000 2.418 153 N HA 0.386 5.126 4.740 -0.000 0.000 0.283 153 N C 1.654 177.098 175.510 -0.110 0.000 1.267 153 N CA -0.210 52.681 53.050 -0.264 0.000 0.975 153 N CB -0.423 37.675 38.487 -0.648 0.000 1.167 153 N HN 0.842 nan 8.380 nan 0.000 0.581 154 G N -1.051 107.673 108.800 -0.127 0.000 2.498 154 G HA2 -0.096 3.864 3.960 -0.000 0.000 0.219 154 G HA3 -0.096 3.864 3.960 -0.000 0.000 0.219 154 G C 1.054 175.932 174.900 -0.035 0.000 1.119 154 G CA 0.487 45.550 45.100 -0.060 0.000 0.766 154 G HN 0.488 nan 8.290 nan 0.000 0.552 155 L N -0.203 121.011 121.223 -0.014 0.000 2.607 155 L HA 0.306 4.646 4.340 -0.000 0.000 0.228 155 L C 1.993 178.748 176.870 -0.193 0.000 1.123 155 L CA 0.366 55.191 54.840 -0.025 0.000 0.890 155 L CB 0.124 42.275 42.059 0.154 0.000 1.103 155 L HN 0.299 nan 8.230 nan 0.000 0.468 156 G N -0.889 107.841 108.800 -0.116 0.000 2.159 156 G HA2 -0.313 3.646 3.960 -0.000 0.000 0.256 156 G HA3 -0.313 3.646 3.960 -0.000 0.000 0.256 156 G C -0.001 174.812 174.900 -0.144 0.000 0.977 156 G CA -0.187 44.828 45.100 -0.142 0.000 0.652 156 G HN 0.254 nan 8.290 nan 0.000 0.531 157 Y N 0.333 120.718 120.300 0.141 0.000 2.326 157 Y HA 0.688 5.238 4.550 -0.000 0.000 0.324 157 Y C 1.431 177.511 175.900 0.300 0.000 1.291 157 Y CA -0.564 57.656 58.100 0.199 0.000 1.348 157 Y CB 0.611 39.224 38.460 0.254 0.000 1.294 157 Y HN 0.119 nan 8.280 nan 0.000 0.525 158 R N 0.318 121.059 120.500 0.402 0.000 2.643 158 R HA 0.158 4.498 4.340 -0.000 0.000 0.272 158 R C 1.100 177.406 176.300 0.010 0.000 0.995 158 R CA -0.741 55.494 56.100 0.225 0.000 1.032 158 R CB 1.003 31.367 30.300 0.107 0.000 1.126 158 R HN 0.779 nan 8.270 nan 0.000 0.505 159 Q N 0.902 120.320 119.800 -0.638 0.000 2.112 159 Q HA -0.201 4.139 4.340 -0.000 0.000 0.206 159 Q C 1.537 177.233 176.000 -0.506 0.000 0.987 159 Q CA 2.432 57.621 55.803 -1.024 0.000 0.858 159 Q CB 0.034 28.060 28.738 -1.186 0.000 0.905 159 Q HN 0.752 nan 8.270 nan 0.000 0.420 160 S N -0.116 115.327 115.700 -0.428 0.000 2.469 160 S HA -0.144 4.326 4.470 -0.000 0.000 0.238 160 S C 1.142 175.609 174.600 -0.221 0.000 0.998 160 S CA 1.184 59.124 58.200 -0.433 0.000 0.957 160 S CB -0.109 62.959 63.200 -0.220 0.000 0.764 160 S HN 0.372 nan 8.310 nan 0.000 0.514 161 D N 0.680 121.021 120.400 -0.098 0.000 2.149 161 D HA -0.010 4.630 4.640 -0.000 0.000 0.201 161 D C 1.461 177.620 176.300 -0.235 0.000 0.972 161 D CA 1.098 55.033 54.000 -0.108 0.000 0.835 161 D CB -0.315 40.453 40.800 -0.052 0.000 0.966 161 D HN 0.522 nan 8.370 nan 0.000 0.476 162 Y N 1.137 121.260 120.300 -0.294 0.000 2.220 162 Y HA -0.104 4.446 4.550 -0.000 0.000 0.291 162 Y C 2.451 178.221 175.900 -0.217 0.000 1.129 162 Y CA 0.905 58.793 58.100 -0.354 0.000 1.161 162 Y CB -0.407 37.692 38.460 -0.600 0.000 0.997 162 Y HN -0.090 nan 8.280 nan 0.000 0.522 163 E N 0.826 120.931 120.200 -0.158 0.000 2.097 163 E HA -0.249 4.101 4.350 -0.000 0.000 0.196 163 E C 2.189 178.674 176.600 -0.192 0.000 1.000 163 E CA 1.687 57.947 56.400 -0.235 0.000 0.804 163 E CB -0.433 28.938 29.700 -0.550 0.000 0.740 163 E HN 0.337 nan 8.360 nan 0.000 0.454 164 A N 0.643 123.357 122.820 -0.177 0.000 1.930 164 A HA 0.061 4.381 4.320 -0.000 0.000 0.217 164 A C 2.454 179.954 177.584 -0.141 0.000 1.175 164 A CA 1.869 53.831 52.037 -0.125 0.000 0.627 164 A CB -0.983 17.969 19.000 -0.080 0.000 0.815 164 A HN 0.423 nan 8.150 nan 0.000 0.443 165 A N 0.284 122.975 122.820 -0.214 0.000 1.883 165 A HA -0.138 4.182 4.320 -0.000 0.000 0.217 165 A C 2.106 179.455 177.584 -0.393 0.000 1.186 165 A CA 1.633 53.407 52.037 -0.438 0.000 0.624 165 A CB -0.684 17.795 19.000 -0.869 0.000 0.822 165 A HN 0.496 nan 8.150 nan 0.000 0.444 166 I N -0.189 120.140 120.570 -0.402 0.000 2.163 166 I HA -0.331 3.839 4.170 -0.000 0.000 0.243 166 I C 3.006 178.724 176.117 -0.665 0.000 1.085 166 I CA 1.229 62.117 61.300 -0.686 0.000 1.347 166 I CB -0.417 37.063 38.000 -0.865 0.000 1.044 166 I HN 0.372 nan 8.210 nan 0.000 0.408 167 A N 0.007 122.515 122.820 -0.521 0.000 1.883 167 A HA -0.190 4.129 4.320 -0.000 0.000 0.217 167 A C 1.562 179.063 177.584 -0.139 0.000 1.186 167 A CA 1.181 53.051 52.037 -0.279 0.000 0.624 167 A CB -0.713 18.260 19.000 -0.046 0.000 0.822 167 A HN 0.448 nan 8.150 nan 0.000 0.444 171 A N 2.292 125.159 122.820 0.079 0.000 1.883 171 A HA -0.084 4.235 4.320 -0.000 0.000 0.217 171 A C 1.918 179.550 177.584 0.081 0.000 1.186 171 A CA 2.231 54.316 52.037 0.080 0.000 0.624 171 A CB -1.032 17.997 19.000 0.047 0.000 0.822 171 A HN 0.540 nan 8.150 nan 0.000 0.444 172 D N -2.012 118.450 120.400 0.102 0.000 2.309 172 D HA -0.089 4.551 4.640 -0.000 0.000 0.212 172 D C 0.652 176.811 176.300 -0.235 0.000 0.968 172 D CA 1.074 55.056 54.000 -0.029 0.000 0.882 172 D CB -0.158 40.638 40.800 -0.007 0.000 0.918 172 D HN 0.682 nan 8.370 nan 0.000 0.503 173 Y N -1.057 119.259 120.300 0.027 0.000 2.481 173 Y HA 0.310 4.860 4.550 -0.000 0.000 0.247 173 Y C 1.759 177.684 175.900 0.042 0.000 1.151 173 Y CA 0.082 58.197 58.100 0.026 0.000 1.238 173 Y CB 0.943 39.410 38.460 0.012 0.000 1.179 173 Y HN -0.033 nan 8.280 nan 0.000 0.524 174 G N 0.571 109.461 108.800 0.150 0.000 2.148 174 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.254 174 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.254 174 G C -0.205 174.787 174.900 0.153 0.000 0.981 174 G CA 0.274 45.447 45.100 0.122 0.000 0.670 174 G HN 0.106 nan 8.290 nan 0.000 0.528 175 V N 1.970 121.992 119.914 0.180 0.000 2.408 175 V HA 0.351 4.471 4.120 -0.000 0.000 0.267 175 V C -1.245 174.981 176.094 0.220 0.000 1.047 175 V CA -1.404 61.012 62.300 0.194 0.000 0.937 175 V CB 1.200 33.125 31.823 0.170 0.000 0.999 175 V HN 0.128 nan 8.190 nan 0.000 0.472 176 P HA 0.020 nan 4.420 nan 0.000 0.266 176 P C -0.497 177.012 177.300 0.348 0.000 1.193 176 P CA 0.331 63.625 63.100 0.323 0.000 0.770 176 P CB 0.188 32.118 31.700 0.383 0.000 0.836 177 H N 2.918 122.090 119.070 0.170 0.000 2.727 177 H HA 0.377 4.933 4.556 -0.000 0.000 0.330 177 H C -1.368 173.826 175.328 -0.224 0.000 0.986 177 H CA -1.099 54.956 56.048 0.012 0.000 1.251 177 H CB 0.868 30.627 29.762 -0.004 0.000 1.493 177 H HN 0.209 nan 8.280 nan 0.000 0.515 178 L N 5.256 126.054 121.223 -0.709 0.000 2.255 178 L HA 0.234 4.574 4.340 -0.000 0.000 0.289 178 L C -0.330 176.094 176.870 -0.744 0.000 1.046 178 L CA 0.018 54.205 54.840 -1.090 0.000 0.816 178 L CB 1.192 42.474 42.059 -1.293 0.000 1.197 178 L HN 0.492 nan 8.230 nan 0.000 0.427 179 S N 5.489 120.768 115.700 -0.701 0.000 2.464 179 S HA 0.309 4.779 4.470 -0.000 0.000 0.313 179 S C 1.257 175.734 174.600 -0.205 0.000 1.078 179 S CA -0.615 57.336 58.200 -0.415 0.000 1.096 179 S CB -0.064 62.942 63.200 -0.325 0.000 1.032 179 S HN 0.776 nan 8.310 nan 0.000 0.498 180 L N 4.284 125.395 121.223 -0.187 0.000 2.191 180 L HA -0.067 4.272 4.340 -0.000 0.000 0.212 180 L C 2.027 178.843 176.870 -0.090 0.000 1.103 180 L CA 1.148 55.893 54.840 -0.159 0.000 0.769 180 L CB -0.659 41.287 42.059 -0.189 0.000 0.908 180 L HN 0.713 nan 8.230 nan 0.000 0.438 181 Y N 1.306 121.525 120.300 -0.134 0.000 2.040 181 Y HA -0.325 4.225 4.550 -0.000 0.000 0.275 181 Y C 2.840 178.694 175.900 -0.077 0.000 1.171 181 Y CA 1.847 59.890 58.100 -0.096 0.000 1.123 181 Y CB -0.059 38.358 38.460 -0.071 0.000 0.963 181 Y HN 0.002 nan 8.280 nan 0.000 0.493 182 R N -0.791 119.777 120.500 0.113 0.000 2.119 182 R HA -0.055 4.285 4.340 -0.000 0.000 0.222 182 R C 0.618 176.898 176.300 -0.033 0.000 1.088 182 R CA 1.408 57.538 56.100 0.050 0.000 0.984 182 R CB 0.074 30.416 30.300 0.070 0.000 0.884 182 R HN 0.405 nan 8.270 nan 0.000 0.447 183 D N -1.133 119.230 120.400 -0.061 0.000 2.525 183 D HA 0.164 4.803 4.640 -0.000 0.000 0.231 183 D C 0.993 177.245 176.300 -0.079 0.000 1.216 183 D CA 0.081 54.048 54.000 -0.055 0.000 0.813 183 D CB 0.890 41.673 40.800 -0.028 0.000 1.108 183 D HN 0.051 nan 8.370 nan 0.000 0.524 184 A N 0.920 123.666 122.820 -0.123 0.000 2.067 184 A HA 0.369 4.689 4.320 -0.000 0.000 0.219 184 A C 1.372 178.863 177.584 -0.155 0.000 1.158 184 A CA 1.561 53.508 52.037 -0.150 0.000 0.661 184 A CB -0.252 18.627 19.000 -0.201 0.000 0.801 184 A HN 0.343 nan 8.150 nan 0.000 0.452 188 F N 2.599 122.550 119.950 0.001 0.000 2.748 188 F HA 0.299 4.826 4.527 -0.000 0.000 0.299 188 F C 2.468 178.283 175.800 0.025 0.000 1.154 188 F CA 0.418 58.438 58.000 0.034 0.000 1.446 188 F CB -0.965 38.069 39.000 0.056 0.000 1.112 188 F HN 0.773 nan 8.300 nan 0.000 0.584 189 A N -0.243 122.651 122.820 0.124 0.000 2.209 189 A HA 0.072 4.392 4.320 -0.000 0.000 0.212 189 A C 0.915 178.506 177.584 0.011 0.000 1.158 189 A CA 0.489 52.544 52.037 0.030 0.000 0.742 189 A CB -0.837 18.059 19.000 -0.172 0.000 0.790 189 A HN 0.168 nan 8.150 nan 0.000 0.472 190 I N -0.145 120.445 120.570 0.032 0.000 2.330 190 I HA 0.283 4.453 4.170 -0.000 0.000 0.289 190 I C -1.698 174.458 176.117 0.065 0.000 1.001 190 I CA -1.999 59.321 61.300 0.033 0.000 1.193 190 I CB 2.105 40.114 38.000 0.015 0.000 1.345 190 I HN -0.049 nan 8.210 nan 0.000 0.461 191 P HA -0.260 nan 4.420 nan 0.000 0.215 191 P C 1.493 178.807 177.300 0.023 0.000 1.157 191 P CA 1.556 64.675 63.100 0.031 0.000 0.874 191 P CB 0.204 31.915 31.700 0.019 0.000 0.790 192 A N -0.585 122.249 122.820 0.024 0.000 1.948 192 A HA -0.298 4.022 4.320 -0.000 0.000 0.220 192 A C 2.222 179.823 177.584 0.028 0.000 1.177 192 A CA 1.893 53.938 52.037 0.015 0.000 0.636 192 A CB -1.243 17.768 19.000 0.018 0.000 0.815 192 A HN 0.261 nan 8.150 nan 0.000 0.449 193 Q N -1.342 118.515 119.800 0.095 0.000 2.163 193 Q HA 0.118 4.458 4.340 -0.000 0.000 0.198 193 Q C 2.470 178.596 176.000 0.211 0.000 0.954 193 Q CA 0.783 56.713 55.803 0.212 0.000 0.851 193 Q CB -0.259 28.657 28.738 0.296 0.000 0.928 193 Q HN 0.660 nan 8.270 nan 0.000 0.459 194 A N 1.455 124.360 122.820 0.141 0.000 1.908 194 A HA -0.189 4.131 4.320 -0.000 0.000 0.218 194 A C 2.295 179.802 177.584 -0.128 0.000 1.181 194 A CA 1.759 53.772 52.037 -0.040 0.000 0.627 194 A CB -0.773 18.226 19.000 -0.001 0.000 0.818 194 A HN 0.391 nan 8.150 nan 0.000 0.445 195 A N -0.524 122.252 122.820 -0.074 0.000 1.972 195 A HA -0.039 4.280 4.320 -0.000 0.000 0.219 195 A C 2.088 179.583 177.584 -0.150 0.000 1.169 195 A CA 1.590 53.569 52.037 -0.097 0.000 0.635 195 A CB -0.465 18.494 19.000 -0.069 0.000 0.810 195 A HN 0.528 nan 8.150 nan 0.000 0.446 196 I N -3.146 117.299 120.570 -0.208 0.000 2.731 196 I HA -0.063 4.107 4.170 -0.000 0.000 0.260 196 I C 1.538 177.374 176.117 -0.468 0.000 1.138 196 I CA 0.946 61.998 61.300 -0.413 0.000 1.461 196 I CB 0.063 37.669 38.000 -0.657 0.000 1.128 196 I HN 0.357 nan 8.210 nan 0.000 0.438 197 Y N 0.133 120.409 120.300 -0.041 0.000 2.445 197 Y HA 0.224 4.774 4.550 -0.000 0.000 0.247 197 Y C 1.130 176.910 175.900 -0.200 0.000 1.129 197 Y CA -0.593 57.502 58.100 -0.009 0.000 1.251 197 Y CB 0.324 38.902 38.460 0.196 0.000 1.176 197 Y HN -0.014 nan 8.280 nan 0.000 0.522 198 S N -1.592 113.901 115.700 -0.346 0.000 2.599 198 S HA 0.469 4.939 4.470 -0.000 0.000 0.294 198 S C 0.496 174.929 174.600 -0.279 0.000 1.094 198 S CA -0.565 57.275 58.200 -0.601 0.000 0.931 198 S CB 1.843 64.180 63.200 -1.438 0.000 1.093 198 S HN -0.142 nan 8.310 nan 0.000 0.488 199 V N 1.143 120.957 119.914 -0.165 0.000 2.488 199 V HA 0.066 4.186 4.120 -0.000 0.000 0.246 199 V C 0.834 176.898 176.094 -0.051 0.000 1.046 199 V CA 1.910 64.171 62.300 -0.065 0.000 1.053 199 V CB -0.964 30.865 31.823 0.010 0.000 0.679 199 V HN 1.041 nan 8.190 nan 0.000 0.458 200 D N -2.417 117.950 120.400 -0.055 0.000 2.755 200 D HA 0.044 4.684 4.640 -0.000 0.000 0.293 200 D C 0.717 177.034 176.300 0.030 0.000 1.642 200 D CA 0.850 54.870 54.000 0.034 0.000 0.825 200 D CB -0.701 40.214 40.800 0.192 0.000 1.303 200 D HN 0.425 nan 8.370 nan 0.000 0.434 201 T N -2.341 112.149 114.554 -0.106 0.000 6.386 201 T HA -0.357 3.993 4.350 -0.000 0.000 0.278 201 T C 0.420 175.196 174.700 0.127 0.000 2.163 201 T CA 1.737 63.825 62.100 -0.020 0.000 3.541 201 T CB -1.975 66.962 68.868 0.114 0.000 1.383 201 T HN 0.405 nan 8.240 nan 0.000 1.186 202 L N -0.202 121.002 121.223 -0.032 0.000 2.664 202 L HA 0.523 4.863 4.340 -0.000 0.000 0.198 202 L C 0.586 177.364 176.870 -0.153 0.000 1.057 202 L CA 0.137 54.892 54.840 -0.142 0.000 0.871 202 L CB 0.525 42.150 42.059 -0.723 0.000 1.364 202 L HN 0.510 nan 8.230 nan 0.000 0.483 203 H N 1.773 120.806 119.070 -0.062 0.000 2.580 203 H HA 0.367 4.922 4.556 -0.000 0.000 0.322 203 H C -2.215 173.112 175.328 -0.001 0.000 1.082 203 H CA -2.250 53.791 56.048 -0.012 0.000 1.383 203 H CB 0.586 30.326 29.762 -0.037 0.000 1.450 203 H HN 0.118 nan 8.280 nan 0.000 0.505 204 P HA -0.062 nan 4.420 nan 0.000 0.271 204 P C 0.238 177.622 177.300 0.140 0.000 1.216 204 P CA -0.246 62.926 63.100 0.120 0.000 0.776 204 P CB 0.689 32.318 31.700 -0.119 0.000 0.881 205 N N 2.208 120.964 118.700 0.095 0.000 2.381 205 N HA 0.080 4.820 4.740 -0.000 0.000 0.289 205 N C 0.779 176.401 175.510 0.187 0.000 1.288 205 N CA -0.044 53.062 53.050 0.094 0.000 0.960 205 N CB -0.741 37.751 38.487 0.008 0.000 1.116 205 N HN 0.105 nan 8.380 nan 0.000 0.557 206 N N -0.754 117.990 118.700 0.073 0.000 2.166 206 N HA -0.076 4.664 4.740 -0.000 0.000 0.186 206 N C 1.469 177.051 175.510 0.119 0.000 1.019 206 N CA 1.673 54.757 53.050 0.056 0.000 0.856 206 N CB -0.899 37.571 38.487 -0.027 0.000 0.993 206 N HN 0.718 nan 8.380 nan 0.000 0.426 207 A N 0.363 123.257 122.820 0.123 0.000 1.933 207 A HA 0.023 4.343 4.320 -0.000 0.000 0.218 207 A C 2.355 180.121 177.584 0.303 0.000 1.175 207 A CA 1.812 53.965 52.037 0.193 0.000 0.628 207 A CB -1.093 17.996 19.000 0.148 0.000 0.814 207 A HN 0.354 nan 8.150 nan 0.000 0.444 208 G N -1.668 107.318 108.800 0.309 0.000 2.408 208 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.217 208 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.217 208 G C 1.509 176.451 174.900 0.070 0.000 1.150 208 G CA 0.947 46.180 45.100 0.222 0.000 0.776 208 G HN 0.676 nan 8.290 nan 0.000 0.542 209 H N 0.000 119.140 119.070 0.116 0.000 2.389 209 H HA -0.016 4.540 4.556 -0.000 0.000 0.299 209 H C 2.802 178.178 175.328 0.081 0.000 1.081 209 H CA 1.523 57.632 56.048 0.102 0.000 1.345 209 H CB 0.196 29.970 29.762 0.019 0.000 1.393 209 H HN 0.210 nan 8.280 nan 0.000 0.520 210 R N 1.113 121.713 120.500 0.165 0.000 2.092 210 R HA -0.068 4.271 4.340 -0.000 0.000 0.231 210 R C 2.327 178.675 176.300 0.079 0.000 1.119 210 R CA 0.782 56.944 56.100 0.103 0.000 0.970 210 R CB -0.804 29.545 30.300 0.080 0.000 0.864 210 R HN 0.047 nan 8.270 nan 0.000 0.440 211 V N 0.620 120.569 119.914 0.058 0.000 2.287 211 V HA -0.254 3.865 4.120 -0.000 0.000 0.248 211 V C 2.278 178.369 176.094 -0.005 0.000 1.053 211 V CA 2.119 64.413 62.300 -0.010 0.000 1.027 211 V CB -0.412 31.332 31.823 -0.132 0.000 0.646 211 V HN 0.293 nan 8.190 nan 0.000 0.447 212 I N 0.311 120.882 120.570 0.002 0.000 2.208 212 I HA -0.272 3.898 4.170 -0.000 0.000 0.245 212 I C 2.653 178.799 176.117 0.049 0.000 1.097 212 I CA 1.514 62.806 61.300 -0.013 0.000 1.363 212 I CB -0.593 37.390 38.000 -0.030 0.000 1.051 212 I HN 0.302 nan 8.210 nan 0.000 0.413 213 A N 0.860 123.755 122.820 0.126 0.000 1.883 213 A HA -0.224 4.095 4.320 -0.000 0.000 0.217 213 A C 2.407 180.060 177.584 0.115 0.000 1.186 213 A CA 1.602 53.721 52.037 0.136 0.000 0.624 213 A CB -0.586 18.470 19.000 0.094 0.000 0.822 213 A HN 0.324 nan 8.150 nan 0.000 0.444 214 R N -0.598 119.955 120.500 0.089 0.000 2.081 214 R HA -0.094 4.246 4.340 -0.000 0.000 0.235 214 R C 2.083 178.449 176.300 0.109 0.000 1.131 214 R CA 1.361 57.518 56.100 0.095 0.000 0.960 214 R CB -0.250 30.091 30.300 0.069 0.000 0.856 214 R HN 0.308 nan 8.270 nan 0.000 0.436 215 K N 0.753 121.197 120.400 0.073 0.000 2.097 215 K HA -0.122 4.198 4.320 -0.000 0.000 0.206 215 K C 2.052 178.732 176.600 0.134 0.000 1.049 215 K CA 0.812 57.141 56.287 0.071 0.000 0.933 215 K CB -0.421 32.072 32.500 -0.011 0.000 0.717 215 K HN 0.101 nan 8.250 nan 0.000 0.442 216 L N 1.618 122.924 121.223 0.137 0.000 2.027 216 L HA -0.149 4.191 4.340 -0.000 0.000 0.206 216 L C 2.454 179.534 176.870 0.350 0.000 1.074 216 L CA 1.793 56.772 54.840 0.232 0.000 0.745 216 L CB -0.742 41.463 42.059 0.242 0.000 0.898 216 L HN 0.090 nan 8.230 nan 0.000 0.433 217 Q N -0.537 119.449 119.800 0.309 0.000 2.061 217 Q HA -0.172 4.168 4.340 -0.000 0.000 0.204 217 Q C 2.273 178.442 176.000 0.282 0.000 0.984 217 Q CA 2.300 58.306 55.803 0.337 0.000 0.846 217 Q CB -0.393 28.531 28.738 0.310 0.000 0.902 217 Q HN 0.580 nan 8.270 nan 0.000 0.421 218 S N -0.295 115.550 115.700 0.243 0.000 2.359 218 S HA -0.153 4.317 4.470 -0.000 0.000 0.224 218 S C 1.506 176.256 174.600 0.249 0.000 1.035 218 S CA 1.279 59.601 58.200 0.203 0.000 1.018 218 S CB -0.585 62.721 63.200 0.176 0.000 0.876 218 S HN 0.525 nan 8.310 nan 0.000 0.448 219 F N 2.037 122.092 119.950 0.175 0.000 2.134 219 F HA -0.056 4.471 4.527 -0.000 0.000 0.299 219 F C 1.849 177.854 175.800 0.342 0.000 1.097 219 F CA 1.197 59.321 58.000 0.207 0.000 1.264 219 F CB -0.296 38.772 39.000 0.113 0.000 1.001 219 F HN 0.097 nan 8.300 nan 0.000 0.479 220 L N -0.239 121.278 121.223 0.490 0.000 2.046 220 L HA -0.233 4.107 4.340 -0.000 0.000 0.208 220 L C 2.093 179.177 176.870 0.358 0.000 1.077 220 L CA 1.407 56.556 54.840 0.515 0.000 0.747 220 L CB -0.863 41.402 42.059 0.344 0.000 0.896 220 L HN 0.049 nan 8.230 nan 0.000 0.432 221 D N -0.333 120.175 120.400 0.180 0.000 2.182 221 D HA -0.139 4.500 4.640 -0.000 0.000 0.201 221 D C 2.175 178.574 176.300 0.166 0.000 0.986 221 D CA 1.372 55.425 54.000 0.088 0.000 0.847 221 D CB -0.018 40.746 40.800 -0.060 0.000 0.942 221 D HN 0.209 nan 8.370 nan 0.000 0.467 222 S N -1.099 114.656 115.700 0.091 0.000 2.548 222 S HA 0.038 4.508 4.470 -0.000 0.000 0.215 222 S C 0.869 175.313 174.600 -0.260 0.000 0.976 222 S CA 0.077 58.247 58.200 -0.049 0.000 0.908 222 S CB 0.220 63.395 63.200 -0.041 0.000 0.781 222 S HN 0.340 nan 8.310 nan 0.000 0.519 223 H N -1.121 117.815 119.070 -0.223 0.000 3.457 223 H HA 0.401 4.957 4.556 -0.000 0.000 0.255 223 H C -0.699 174.309 175.328 -0.533 0.000 1.082 223 H CA -0.043 55.724 56.048 -0.467 0.000 1.189 223 H CB 0.563 29.855 29.762 -0.784 0.000 1.511 223 H HN 0.232 nan 8.280 nan 0.000 0.527 224 F N 0.751 120.795 119.950 0.155 0.000 2.660 224 F HA 0.185 4.712 4.527 -0.000 0.000 0.352 224 F C 0.571 176.495 175.800 0.206 0.000 1.257 224 F CA -0.458 57.678 58.000 0.227 0.000 1.200 224 F CB 1.052 40.246 39.000 0.323 0.000 1.473 224 F HN -0.006 nan 8.300 nan 0.000 0.561 225 L N 1.269 122.593 121.223 0.167 0.000 2.056 225 L HA -0.104 4.236 4.340 -0.000 0.000 0.207 225 L C 2.534 179.376 176.870 -0.048 0.000 1.078 225 L CA 1.966 56.795 54.840 -0.017 0.000 0.749 225 L CB -0.314 41.635 42.059 -0.183 0.000 0.901 225 L HN 0.510 nan 8.230 nan 0.000 0.433 226 E N -0.819 119.325 120.200 -0.094 0.000 2.187 226 E HA -0.267 4.083 4.350 -0.000 0.000 0.199 226 E C 1.432 177.725 176.600 -0.512 0.000 1.004 226 E CA 1.810 58.007 56.400 -0.339 0.000 0.813 226 E CB -0.188 29.227 29.700 -0.476 0.000 0.736 226 E HN 0.669 nan 8.360 nan 0.000 0.468 227 H N -0.892 118.145 119.070 -0.054 0.000 2.505 227 H HA 0.136 4.691 4.556 -0.000 0.000 0.289 227 H C -0.147 174.932 175.328 -0.415 0.000 1.052 227 H CA -0.162 55.740 56.048 -0.243 0.000 1.156 227 H CB -0.236 29.414 29.762 -0.187 0.000 1.507 227 H HN 0.260 nan 8.280 nan 0.000 0.548 228 H N 1.386 120.217 119.070 -0.397 0.000 2.848 228 H HA 0.091 4.647 4.556 -0.000 0.000 0.341 228 H C 0.218 175.122 175.328 -0.706 0.000 1.060 228 H CA 0.721 56.527 56.048 -0.403 0.000 1.444 228 H CB 0.936 30.519 29.762 -0.299 0.000 1.446 228 H HN 0.395 nan 8.280 nan 0.000 0.583 229 H N 1.284 120.187 119.070 -0.278 0.000 2.931 229 H HA 0.309 4.865 4.556 -0.000 0.000 0.331 229 H C -0.031 175.037 175.328 -0.434 0.000 1.273 229 H CA -0.720 55.125 56.048 -0.339 0.000 1.171 229 H CB 1.885 31.525 29.762 -0.203 0.000 1.898 229 H HN 0.663 nan 8.280 nan 0.000 0.562 230 H N 0.000 119.161 119.070 0.152 0.000 2.539 230 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 230 H CA 0.000 56.104 56.048 0.094 0.000 1.023 230 H CB 0.000 29.804 29.762 0.070 0.000 1.292 230 H HN 0.000 nan 8.280 nan 0.000 0.496