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 3n0v_1_A DATA FIRST_RESID 6 DATA SEQUENCE DTWILTADCP SXLGTVDVVT RYLFEQRCYV TEHHSFDDRQ SGRFFIRVEF DATA SEQUENCE RQPDDFDEAG FRAGLAERSE AFGXAFELTA PNHRPKVVIX VSKADHCLND DATA SEQUENCE LLYRQRIGQL GXDVVAVVSN HPDLEPLAHW HKIPYYHFAL DPKDKPGQER DATA SEQUENCE KVLQVIEETG AELVILARYX QVLSPELCRR LDGWAINIHH SLLPGFKGAK DATA SEQUENCE PYHQAYNKGV KXVGATAHYI NNDLDEGPII AQGVEVVDHS HYPEDLIAKG DATA SEQUENCE RDIECLTLAR AVGYHIERRV FLNANRTVVL 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 6 D HA 0.000 nan 4.640 nan 0.000 0.175 6 D C 0.000 176.261 176.300 -0.065 0.000 2.045 6 D CA 0.000 53.961 54.000 -0.065 0.000 0.868 6 D CB 0.000 40.781 40.800 -0.032 0.000 0.688 7 T N -2.604 111.888 114.554 -0.103 0.000 2.863 7 T HA 0.634 4.984 4.350 0.000 0.000 0.285 7 T C -0.438 174.110 174.700 -0.253 0.000 1.009 7 T CA -0.637 61.398 62.100 -0.108 0.000 0.989 7 T CB 1.480 70.322 68.868 -0.044 0.000 1.004 7 T HN 0.038 nan 8.240 nan 0.000 0.455 8 W N 1.755 122.680 121.300 -0.625 0.000 2.202 8 W HA 0.585 5.245 4.660 0.000 0.000 0.332 8 W C 0.066 176.253 176.519 -0.553 0.000 1.263 8 W CA -1.029 55.858 57.345 -0.762 0.000 1.223 8 W CB 0.378 28.917 29.460 -1.535 0.000 1.128 8 W HN 0.557 nan 8.180 nan 0.000 0.573 9 I N 4.078 124.607 120.570 -0.068 0.000 2.378 9 I HA 0.307 4.477 4.170 0.000 0.000 0.291 9 I C -0.939 175.295 176.117 0.196 0.000 0.992 9 I CA -1.129 60.202 61.300 0.052 0.000 1.154 9 I CB 1.225 39.238 38.000 0.022 0.000 1.315 9 I HN 0.035 nan 8.210 nan 0.000 0.448 10 L N 7.051 128.445 121.223 0.284 0.000 2.376 10 L HA 0.608 4.948 4.340 0.000 0.000 0.275 10 L C -0.221 176.832 176.870 0.305 0.000 0.987 10 L CA 0.058 55.122 54.840 0.374 0.000 0.828 10 L CB 1.829 44.196 42.059 0.513 0.000 1.249 10 L HN 0.695 nan 8.230 nan 0.000 0.409 11 T N 2.409 117.148 114.554 0.309 0.000 2.841 11 T HA 0.974 5.324 4.350 0.000 0.000 0.283 11 T C -0.472 174.474 174.700 0.410 0.000 1.000 11 T CA -0.303 62.008 62.100 0.352 0.000 0.977 11 T CB 1.729 70.703 68.868 0.176 0.000 0.979 11 T HN 0.946 nan 8.240 nan 0.000 0.446 12 A N 2.792 125.880 122.820 0.445 0.000 2.498 12 A HA 0.901 5.221 4.320 0.000 0.000 0.298 12 A C -1.260 176.527 177.584 0.339 0.000 1.075 12 A CA -0.928 51.340 52.037 0.385 0.000 0.714 12 A CB 1.665 20.849 19.000 0.306 0.000 1.299 12 A HN 1.149 nan 8.150 nan 0.000 0.407 13 D N -1.506 119.055 120.400 0.268 0.000 2.753 13 D HA 0.655 5.295 4.640 0.000 0.000 0.224 13 D C -0.612 175.738 176.300 0.084 0.000 1.213 13 D CA -0.182 53.870 54.000 0.088 0.000 0.833 13 D CB 1.442 42.309 40.800 0.113 0.000 1.607 13 D HN 1.401 nan 8.370 nan 0.000 0.463 14 C N -1.445 117.864 119.300 0.015 0.000 3.275 14 C HA 0.743 5.203 4.460 0.000 0.000 0.340 14 C C -2.914 172.083 174.990 0.012 0.000 1.366 14 C CA -1.650 57.402 59.018 0.057 0.000 1.227 14 C CB 0.753 28.567 27.740 0.122 0.000 1.512 14 C HN 0.527 nan 8.230 nan 0.000 0.461 15 P HA 0.243 nan 4.420 nan 0.000 0.268 15 P C 0.260 177.578 177.300 0.029 0.000 1.204 15 P CA 0.762 63.874 63.100 0.020 0.000 0.768 15 P CB 0.613 32.327 31.700 0.023 0.000 0.842 19 G N 1.712 110.514 108.800 0.003 0.000 2.141 19 G HA2 -0.305 3.656 3.960 0.000 0.000 0.231 19 G HA3 -0.305 3.656 3.960 0.000 0.000 0.231 19 G C 0.673 175.468 174.900 -0.176 0.000 0.984 19 G CA 1.164 46.281 45.100 0.029 0.000 0.660 19 G HN 1.334 nan 8.290 nan 0.000 0.525 20 T N -2.240 112.078 114.554 -0.394 0.000 2.857 20 T HA 0.035 4.385 4.350 0.000 0.000 0.266 20 T C 2.274 176.487 174.700 -0.812 0.000 1.048 20 T CA 2.009 63.555 62.100 -0.923 0.000 1.139 20 T CB -0.203 67.797 68.868 -1.447 0.000 0.874 20 T HN 0.556 nan 8.240 nan 0.000 0.455 21 V N 2.281 121.904 119.914 -0.485 0.000 2.548 21 V HA -0.068 4.052 4.120 0.000 0.000 0.249 21 V C 2.592 178.644 176.094 -0.071 0.000 1.055 21 V CA 1.847 64.105 62.300 -0.071 0.000 1.065 21 V CB -0.808 31.073 31.823 0.096 0.000 0.681 21 V HN 0.503 nan 8.190 nan 0.000 0.462 22 D N 0.247 120.568 120.400 -0.133 0.000 2.117 22 D HA -0.176 4.464 4.640 0.000 0.000 0.197 22 D C 2.122 178.362 176.300 -0.100 0.000 0.987 22 D CA 1.600 55.549 54.000 -0.086 0.000 0.829 22 D CB -0.141 40.626 40.800 -0.056 0.000 0.961 22 D HN 0.195 nan 8.370 nan 0.000 0.460 23 V N -0.545 119.221 119.914 -0.245 0.000 2.515 23 V HA -0.134 3.987 4.120 0.000 0.000 0.250 23 V C 2.187 178.186 176.094 -0.159 0.000 1.058 23 V CA 1.463 63.607 62.300 -0.260 0.000 1.064 23 V CB -0.024 31.409 31.823 -0.650 0.000 0.675 23 V HN 0.183 nan 8.190 nan 0.000 0.461 24 V N -0.323 119.514 119.914 -0.129 0.000 2.407 24 V HA -0.151 3.969 4.120 0.000 0.000 0.245 24 V C 2.567 178.710 176.094 0.082 0.000 1.041 24 V CA 2.398 64.695 62.300 -0.005 0.000 1.040 24 V CB -0.853 31.003 31.823 0.054 0.000 0.671 24 V HN 0.589 nan 8.190 nan 0.000 0.455 25 T N 0.102 114.707 114.554 0.086 0.000 2.777 25 T HA -0.182 4.168 4.350 0.000 0.000 0.266 25 T C 2.117 176.862 174.700 0.075 0.000 1.040 25 T CA 1.667 63.824 62.100 0.095 0.000 1.141 25 T CB -0.241 68.657 68.868 0.050 0.000 0.868 25 T HN 0.252 nan 8.240 nan 0.000 0.444 26 R N 0.567 121.108 120.500 0.067 0.000 2.081 26 R HA -0.056 4.284 4.340 0.000 0.000 0.235 26 R C 2.017 178.404 176.300 0.146 0.000 1.131 26 R CA 1.420 57.589 56.100 0.114 0.000 0.960 26 R CB -1.252 29.099 30.300 0.084 0.000 0.856 26 R HN 0.482 nan 8.270 nan 0.000 0.436 27 Y N 0.359 120.643 120.300 -0.027 0.000 2.242 27 Y HA -0.053 4.497 4.550 0.000 0.000 0.291 27 Y C 1.795 177.657 175.900 -0.063 0.000 1.137 27 Y CA 1.677 59.727 58.100 -0.084 0.000 1.181 27 Y CB -0.196 38.153 38.460 -0.185 0.000 0.989 27 Y HN 0.058 nan 8.280 nan 0.000 0.527 28 L N -1.452 119.748 121.223 -0.039 0.000 2.083 28 L HA -0.222 4.118 4.340 0.000 0.000 0.209 28 L C 2.276 179.093 176.870 -0.088 0.000 1.083 28 L CA 1.354 56.122 54.840 -0.120 0.000 0.752 28 L CB -0.757 41.267 42.059 -0.059 0.000 0.899 28 L HN 0.247 nan 8.230 nan 0.000 0.433 29 F N 1.260 121.123 119.950 -0.144 0.000 2.075 29 F HA -0.234 4.293 4.527 0.000 0.000 0.297 29 F C 2.413 178.131 175.800 -0.136 0.000 1.113 29 F CA 1.844 59.770 58.000 -0.122 0.000 1.218 29 F CB -0.377 38.571 39.000 -0.087 0.000 0.984 29 F HN 0.059 nan 8.300 nan 0.000 0.472 30 E N -0.595 119.427 120.200 -0.298 0.000 2.118 30 E HA -0.233 4.117 4.350 0.000 0.000 0.195 30 E C 1.904 178.277 176.600 -0.378 0.000 0.992 30 E CA 1.209 57.370 56.400 -0.398 0.000 0.804 30 E CB -0.233 29.324 29.700 -0.238 0.000 0.741 30 E HN 0.469 nan 8.360 nan 0.000 0.458 31 Q N 0.164 119.725 119.800 -0.397 0.000 2.444 31 Q HA 0.040 4.380 4.340 0.000 0.000 0.206 31 Q C -0.098 175.787 176.000 -0.192 0.000 0.948 31 Q CA 0.181 55.806 55.803 -0.296 0.000 0.946 31 Q CB 0.235 28.790 28.738 -0.305 0.000 1.027 31 Q HN 0.254 nan 8.270 nan 0.000 0.513 32 R N -1.103 119.264 120.500 -0.222 0.000 3.525 32 R HA -0.155 4.185 4.340 0.000 0.000 0.276 32 R C -0.735 175.515 176.300 -0.084 0.000 1.116 32 R CA 0.394 56.412 56.100 -0.137 0.000 0.745 32 R CB -2.879 27.360 30.300 -0.102 0.000 1.185 32 R HN 0.169 nan 8.270 nan 0.000 0.454 33 C N 1.193 120.399 119.300 -0.157 0.000 2.303 33 C HA 0.212 4.672 4.460 0.000 0.000 0.341 33 C C 0.544 175.535 174.990 0.000 0.000 1.244 33 C CA -0.777 58.116 59.018 -0.209 0.000 1.765 33 C CB -0.503 26.772 27.740 -0.775 0.000 2.379 33 C HN 0.317 nan 8.230 nan 0.000 0.530 34 Y N 3.831 124.155 120.300 0.040 0.000 2.486 34 Y HA 0.363 4.913 4.550 0.000 0.000 0.348 34 Y C 0.257 176.250 175.900 0.154 0.000 1.000 34 Y CA 0.118 58.271 58.100 0.087 0.000 1.253 34 Y CB 0.469 38.973 38.460 0.073 0.000 1.140 34 Y HN 0.548 nan 8.280 nan 0.000 0.526 35 V N 7.125 127.005 119.914 -0.056 0.000 2.479 35 V HA -0.009 4.111 4.120 0.000 0.000 0.281 35 V C 1.009 177.167 176.094 0.108 0.000 1.031 35 V CA 1.009 63.362 62.300 0.087 0.000 1.038 35 V CB 0.682 32.532 31.823 0.044 0.000 0.981 35 V HN 0.997 nan 8.190 nan 0.000 0.478 36 T N 1.385 116.079 114.554 0.233 0.000 3.033 36 T HA 0.200 4.551 4.350 0.000 0.000 0.248 36 T C 0.367 175.160 174.700 0.155 0.000 1.040 36 T CA 0.419 62.655 62.100 0.226 0.000 1.133 36 T CB 0.206 69.203 68.868 0.214 0.000 0.895 36 T HN 0.825 nan 8.240 nan 0.000 0.465 37 E N -0.209 120.084 120.200 0.155 0.000 2.416 37 E HA 0.426 4.776 4.350 0.000 0.000 0.280 37 E C -1.785 174.894 176.600 0.133 0.000 1.055 37 E CA -1.104 55.365 56.400 0.115 0.000 0.825 37 E CB 1.209 30.981 29.700 0.120 0.000 1.312 37 E HN 0.184 nan 8.360 nan 0.000 0.452 38 H N 1.020 119.992 119.070 -0.164 0.000 3.149 38 H HA 0.306 4.862 4.556 0.000 0.000 0.334 38 H C -1.736 173.375 175.328 -0.362 0.000 1.000 38 H CA -0.370 55.604 56.048 -0.124 0.000 1.415 38 H CB 0.925 30.643 29.762 -0.074 0.000 1.819 38 H HN 0.611 nan 8.280 nan 0.000 0.486 39 H N 2.750 121.868 119.070 0.079 0.000 2.667 39 H HA 0.377 4.933 4.556 0.000 0.000 0.353 39 H C -0.435 174.912 175.328 0.032 0.000 1.072 39 H CA -0.505 55.605 56.048 0.104 0.000 1.214 39 H CB 2.363 32.164 29.762 0.064 0.000 1.600 39 H HN 0.616 nan 8.280 nan 0.000 0.527 40 S N 2.723 118.532 115.700 0.181 0.000 2.618 40 S HA 0.727 5.197 4.470 0.000 0.000 0.277 40 S C -1.450 173.220 174.600 0.117 0.000 1.138 40 S CA -0.809 57.411 58.200 0.034 0.000 0.844 40 S CB 2.723 65.976 63.200 0.088 0.000 1.127 40 S HN 0.427 nan 8.310 nan 0.000 0.474 41 F N 1.144 120.973 119.950 -0.203 0.000 2.604 41 F HA 0.594 5.121 4.527 0.000 0.000 0.316 41 F C -1.846 173.937 175.800 -0.028 0.000 1.136 41 F CA -0.536 57.423 58.000 -0.068 0.000 0.989 41 F CB 1.932 40.888 39.000 -0.072 0.000 1.258 41 F HN 0.775 nan 8.300 nan 0.000 0.451 42 D N 4.172 124.135 120.400 -0.729 0.000 2.441 42 D HA 0.156 4.796 4.640 0.000 0.000 0.231 42 D C -1.292 174.484 176.300 -0.873 0.000 1.073 42 D CA -0.216 53.497 54.000 -0.478 0.000 0.850 42 D CB 0.783 41.519 40.800 -0.107 0.000 1.062 42 D HN 0.441 nan 8.370 nan 0.000 0.524 43 D N 2.714 122.820 120.400 -0.491 0.000 2.352 43 D HA 0.022 4.662 4.640 0.000 0.000 0.245 43 D C 1.333 177.607 176.300 -0.042 0.000 1.224 43 D CA -0.181 53.728 54.000 -0.151 0.000 0.879 43 D CB 0.713 41.719 40.800 0.344 0.000 1.057 43 D HN 0.571 nan 8.370 nan 0.000 0.491 44 R N 2.843 123.313 120.500 -0.049 0.000 2.235 44 R HA -0.072 4.268 4.340 0.000 0.000 0.213 44 R C 1.237 177.556 176.300 0.033 0.000 1.059 44 R CA 0.859 56.953 56.100 -0.010 0.000 0.997 44 R CB 0.017 30.311 30.300 -0.010 0.000 0.884 44 R HN 0.369 nan 8.270 nan 0.000 0.462 45 Q N 1.032 120.872 119.800 0.066 0.000 2.165 45 Q HA -0.014 4.326 4.340 0.000 0.000 0.197 45 Q C 2.127 178.174 176.000 0.077 0.000 0.952 45 Q CA 1.695 57.540 55.803 0.071 0.000 0.848 45 Q CB 0.194 28.982 28.738 0.084 0.000 0.931 45 Q HN 0.540 nan 8.270 nan 0.000 0.470 46 S N -0.635 115.130 115.700 0.107 0.000 2.528 46 S HA 0.161 4.631 4.470 0.000 0.000 0.219 46 S C 1.430 176.082 174.600 0.087 0.000 0.985 46 S CA 0.573 58.842 58.200 0.115 0.000 0.914 46 S CB 0.164 63.471 63.200 0.178 0.000 0.776 46 S HN 0.492 nan 8.310 nan 0.000 0.526 47 G N 1.482 110.319 108.800 0.061 0.000 2.198 47 G HA2 -0.229 3.732 3.960 0.000 0.000 0.260 47 G HA3 -0.229 3.732 3.960 0.000 0.000 0.260 47 G C -0.020 174.889 174.900 0.014 0.000 1.025 47 G CA 0.051 45.169 45.100 0.031 0.000 0.769 47 G HN 0.491 nan 8.290 nan 0.000 0.507 48 R N -1.053 119.454 120.500 0.011 0.000 2.637 48 R HA 0.695 5.035 4.340 0.000 0.000 0.291 48 R C -0.883 175.254 176.300 -0.272 0.000 0.963 48 R CA -0.904 55.109 56.100 -0.144 0.000 0.901 48 R CB 1.536 31.755 30.300 -0.135 0.000 1.160 48 R HN 0.231 nan 8.270 nan 0.000 0.457 49 F N 2.525 122.112 119.950 -0.604 0.000 2.508 49 F HA 0.612 5.139 4.527 0.000 0.000 0.325 49 F C -1.447 173.849 175.800 -0.839 0.000 1.090 49 F CA -0.835 56.870 58.000 -0.491 0.000 0.945 49 F CB 1.031 39.882 39.000 -0.249 0.000 1.156 49 F HN 0.361 nan 8.300 nan 0.000 0.463 50 F N 6.791 126.068 119.950 -1.122 0.000 2.569 50 F HA 0.588 5.115 4.527 0.000 0.000 0.312 50 F C -0.873 174.229 175.800 -1.165 0.000 1.109 50 F CA -0.872 56.523 58.000 -1.007 0.000 0.919 50 F CB 1.967 40.383 39.000 -0.973 0.000 1.211 50 F HN 0.445 nan 8.300 nan 0.000 0.446 51 I N 3.054 123.322 120.570 -0.503 0.000 2.619 51 I HA 0.549 4.719 4.170 0.000 0.000 0.292 51 I C -1.390 174.790 176.117 0.105 0.000 1.100 51 I CA -0.662 60.514 61.300 -0.208 0.000 1.043 51 I CB 1.847 39.843 38.000 -0.008 0.000 1.239 51 I HN 0.721 nan 8.210 nan 0.000 0.420 52 R N 6.761 127.326 120.500 0.108 0.000 2.480 52 R HA 0.785 5.125 4.340 0.000 0.000 0.306 52 R C -2.093 174.250 176.300 0.071 0.000 0.958 52 R CA -0.502 55.725 56.100 0.212 0.000 0.861 52 R CB 1.905 32.379 30.300 0.289 0.000 1.171 52 R HN 0.486 nan 8.270 nan 0.000 0.445 53 V N 3.239 123.218 119.914 0.109 0.000 2.709 53 V HA 0.381 4.501 4.120 0.000 0.000 0.308 53 V C -0.664 175.561 176.094 0.218 0.000 1.062 53 V CA -0.901 61.460 62.300 0.101 0.000 0.901 53 V CB 2.065 33.948 31.823 0.100 0.000 1.003 53 V HN 0.804 nan 8.190 nan 0.000 0.425 54 E N 3.301 123.626 120.200 0.209 0.000 2.183 54 E HA 0.730 5.080 4.350 0.000 0.000 0.271 54 E C -1.471 175.287 176.600 0.264 0.000 0.919 54 E CA -0.478 56.023 56.400 0.168 0.000 0.781 54 E CB 2.298 32.066 29.700 0.113 0.000 1.140 54 E HN 0.600 nan 8.360 nan 0.000 0.402 55 F N -0.742 119.290 119.950 0.137 0.000 2.626 55 F HA 0.612 5.139 4.527 0.000 0.000 0.311 55 F C -0.805 175.064 175.800 0.114 0.000 1.088 55 F CA -1.372 56.695 58.000 0.111 0.000 0.949 55 F CB 1.019 40.043 39.000 0.040 0.000 1.322 55 F HN 0.123 nan 8.300 nan 0.000 0.461 56 R N 2.124 122.812 120.500 0.313 0.000 2.254 56 R HA 0.296 4.637 4.340 0.000 0.000 0.318 56 R C -0.435 175.973 176.300 0.180 0.000 1.031 56 R CA -0.824 55.382 56.100 0.177 0.000 0.905 56 R CB 1.290 31.663 30.300 0.121 0.000 1.050 56 R HN 0.842 nan 8.270 nan 0.000 0.456 57 Q N 3.941 123.730 119.800 -0.019 0.000 2.417 57 Q HA 0.313 4.653 4.340 0.000 0.000 0.241 57 Q C -2.086 173.830 176.000 -0.138 0.000 1.008 57 Q CA -1.611 53.982 55.803 -0.350 0.000 0.901 57 Q CB 0.330 28.618 28.738 -0.749 0.000 1.259 57 Q HN 0.265 nan 8.270 nan 0.000 0.489 58 P HA 0.168 nan 4.420 nan 0.000 0.279 58 P C -0.997 176.330 177.300 0.046 0.000 1.276 58 P CA -0.424 62.672 63.100 -0.007 0.000 0.801 58 P CB 0.499 32.210 31.700 0.018 0.000 1.127 59 D N -0.050 120.379 120.400 0.048 0.000 2.372 59 D HA 0.109 4.750 4.640 0.000 0.000 0.243 59 D C -0.306 176.044 176.300 0.083 0.000 1.121 59 D CA 0.839 54.877 54.000 0.064 0.000 0.898 59 D CB -0.465 40.358 40.800 0.039 0.000 1.202 59 D HN 0.302 nan 8.370 nan 0.000 0.428 60 D N 0.727 121.183 120.400 0.095 0.000 2.956 60 D HA -0.252 4.388 4.640 0.000 0.000 0.240 60 D C -0.762 175.612 176.300 0.124 0.000 1.141 60 D CA 0.332 54.383 54.000 0.085 0.000 0.820 60 D CB -1.504 39.323 40.800 0.045 0.000 0.988 60 D HN 0.229 nan 8.370 nan 0.000 0.417 61 F N 1.790 121.729 119.950 -0.018 0.000 2.390 61 F HA 0.278 4.805 4.527 0.000 0.000 0.361 61 F C 0.367 176.136 175.800 -0.052 0.000 1.124 61 F CA -1.387 56.570 58.000 -0.073 0.000 1.149 61 F CB 0.735 39.659 39.000 -0.127 0.000 1.160 61 F HN -0.117 nan 8.300 nan 0.000 0.501 62 D N 5.460 125.548 120.400 -0.519 0.000 2.402 62 D HA 0.004 4.644 4.640 0.000 0.000 0.235 62 D C 1.013 176.817 176.300 -0.828 0.000 1.226 62 D CA 0.313 54.025 54.000 -0.480 0.000 0.918 62 D CB 0.498 41.168 40.800 -0.217 0.000 1.043 62 D HN 0.856 nan 8.370 nan 0.000 0.506 63 E N 2.956 122.688 120.200 -0.780 0.000 2.072 63 E HA -0.160 4.190 4.350 0.000 0.000 0.190 63 E C 1.644 178.182 176.600 -0.105 0.000 0.982 63 E CA 0.804 56.858 56.400 -0.576 0.000 0.803 63 E CB 0.204 29.814 29.700 -0.150 0.000 0.755 63 E HN 0.497 nan 8.360 nan 0.000 0.453 64 A N 0.900 123.685 122.820 -0.058 0.000 1.865 64 A HA -0.120 4.200 4.320 0.000 0.000 0.217 64 A C 2.446 180.055 177.584 0.042 0.000 1.191 64 A CA 1.886 53.938 52.037 0.026 0.000 0.623 64 A CB -1.338 17.668 19.000 0.010 0.000 0.826 64 A HN 0.450 nan 8.150 nan 0.000 0.444 65 G N -1.879 106.920 108.800 -0.001 0.000 2.471 65 G HA2 -0.124 3.836 3.960 0.000 0.000 0.219 65 G HA3 -0.124 3.836 3.960 0.000 0.000 0.219 65 G C 1.397 176.339 174.900 0.069 0.000 1.125 65 G CA 0.980 46.091 45.100 0.018 0.000 0.775 65 G HN 0.501 nan 8.290 nan 0.000 0.548 66 F N 1.541 121.439 119.950 -0.087 0.000 2.113 66 F HA 0.039 4.566 4.527 0.000 0.000 0.297 66 F C 2.808 178.667 175.800 0.099 0.000 1.103 66 F CA 1.405 59.415 58.000 0.016 0.000 1.248 66 F CB -0.056 38.878 39.000 -0.110 0.000 0.999 66 F HN -0.003 nan 8.300 nan 0.000 0.475 67 R N 0.410 121.064 120.500 0.256 0.000 2.070 67 R HA -0.129 4.211 4.340 0.000 0.000 0.233 67 R C 2.548 178.908 176.300 0.100 0.000 1.137 67 R CA 1.410 57.657 56.100 0.244 0.000 0.945 67 R CB -1.092 29.442 30.300 0.390 0.000 0.845 67 R HN 0.404 nan 8.270 nan 0.000 0.430 68 A N 0.800 123.665 122.820 0.076 0.000 1.892 68 A HA -0.158 4.162 4.320 0.000 0.000 0.218 68 A C 2.419 179.967 177.584 -0.060 0.000 1.188 68 A CA 2.023 54.077 52.037 0.028 0.000 0.631 68 A CB -1.395 17.620 19.000 0.026 0.000 0.822 68 A HN 0.512 nan 8.150 nan 0.000 0.447 69 G N -0.920 107.820 108.800 -0.100 0.000 2.443 69 G HA2 -0.034 3.926 3.960 0.000 0.000 0.219 69 G HA3 -0.034 3.926 3.960 0.000 0.000 0.219 69 G C 1.418 175.921 174.900 -0.662 0.000 1.131 69 G CA 1.113 46.091 45.100 -0.203 0.000 0.775 69 G HN 0.460 nan 8.290 nan 0.000 0.547 70 L N 1.273 122.004 121.223 -0.820 0.000 2.072 70 L HA 0.319 4.659 4.340 0.000 0.000 0.205 70 L C 2.992 179.584 176.870 -0.464 0.000 1.079 70 L CA 1.822 56.031 54.840 -1.051 0.000 0.752 70 L CB -0.860 40.402 42.059 -1.329 0.000 0.906 70 L HN 0.203 nan 8.230 nan 0.000 0.436 71 A N -0.640 122.127 122.820 -0.087 0.000 1.908 71 A HA -0.297 4.023 4.320 0.000 0.000 0.218 71 A C 2.318 179.902 177.584 0.001 0.000 1.181 71 A CA 1.978 54.104 52.037 0.149 0.000 0.627 71 A CB -0.760 18.340 19.000 0.167 0.000 0.818 71 A HN 0.611 nan 8.150 nan 0.000 0.445 72 E N -0.507 119.643 120.200 -0.083 0.000 2.038 72 E HA -0.220 4.130 4.350 0.000 0.000 0.195 72 E C 2.267 178.817 176.600 -0.083 0.000 1.000 72 E CA 1.337 57.691 56.400 -0.077 0.000 0.803 72 E CB -0.094 29.551 29.700 -0.092 0.000 0.750 72 E HN 0.590 nan 8.360 nan 0.000 0.448 73 R N -0.015 120.383 120.500 -0.170 0.000 2.148 73 R HA -0.052 4.288 4.340 0.000 0.000 0.223 73 R C 2.602 178.906 176.300 0.005 0.000 1.088 73 R CA 1.189 57.221 56.100 -0.114 0.000 0.985 73 R CB -0.070 30.080 30.300 -0.249 0.000 0.880 73 R HN 0.214 nan 8.270 nan 0.000 0.451 74 S N 0.333 116.019 115.700 -0.024 0.000 2.453 74 S HA -0.138 4.333 4.470 0.000 0.000 0.231 74 S C 1.822 176.509 174.600 0.145 0.000 1.005 74 S CA 0.807 59.058 58.200 0.084 0.000 0.949 74 S CB 0.039 63.309 63.200 0.116 0.000 0.774 74 S HN 0.340 nan 8.310 nan 0.000 0.510 75 E N 1.818 122.066 120.200 0.080 0.000 2.070 75 E HA -0.183 4.167 4.350 0.000 0.000 0.197 75 E C 2.169 178.788 176.600 0.033 0.000 1.004 75 E CA 1.245 57.675 56.400 0.050 0.000 0.805 75 E CB -0.512 29.197 29.700 0.015 0.000 0.744 75 E HN 0.705 nan 8.360 nan 0.000 0.451 76 A N -0.255 122.573 122.820 0.013 0.000 2.019 76 A HA -0.140 4.180 4.320 0.000 0.000 0.219 76 A C 1.661 179.098 177.584 -0.245 0.000 1.164 76 A CA 1.105 53.061 52.037 -0.135 0.000 0.644 76 A CB -0.531 18.337 19.000 -0.220 0.000 0.805 76 A HN 0.342 nan 8.150 nan 0.000 0.449 77 F N -0.741 119.181 119.950 -0.047 0.000 2.746 77 F HA 0.382 4.909 4.527 0.000 0.000 0.297 77 F C 1.681 177.463 175.800 -0.030 0.000 1.113 77 F CA 0.458 58.428 58.000 -0.051 0.000 1.367 77 F CB -0.176 38.783 39.000 -0.068 0.000 1.111 77 F HN 0.426 nan 8.300 nan 0.000 0.590 81 F N -0.291 119.711 119.950 0.087 0.000 2.643 81 F HA 0.933 5.460 4.527 0.000 0.000 0.314 81 F C -0.668 175.195 175.800 0.106 0.000 1.096 81 F CA -0.671 57.399 58.000 0.117 0.000 0.953 81 F CB 1.646 40.716 39.000 0.117 0.000 1.345 81 F HN 0.755 nan 8.300 nan 0.000 0.468 82 E N 1.917 122.308 120.200 0.319 0.000 2.292 82 E HA 0.609 4.959 4.350 0.000 0.000 0.272 82 E C -2.437 174.376 176.600 0.356 0.000 0.881 82 E CA -1.004 55.510 56.400 0.190 0.000 0.754 82 E CB 2.621 32.344 29.700 0.039 0.000 1.201 82 E HN 0.816 nan 8.360 nan 0.000 0.425 83 L N 3.093 124.529 121.223 0.355 0.000 2.381 83 L HA 0.560 4.900 4.340 0.000 0.000 0.274 83 L C -1.353 175.656 176.870 0.232 0.000 0.988 83 L CA -0.074 55.016 54.840 0.416 0.000 0.824 83 L CB 2.201 44.638 42.059 0.630 0.000 1.263 83 L HN 0.527 nan 8.230 nan 0.000 0.410 84 T N 4.522 119.163 114.554 0.146 0.000 2.809 84 T HA 0.761 5.111 4.350 0.000 0.000 0.284 84 T C -0.004 174.535 174.700 -0.268 0.000 0.992 84 T CA -0.251 61.789 62.100 -0.100 0.000 0.957 84 T CB 1.387 70.183 68.868 -0.120 0.000 0.942 84 T HN 0.852 nan 8.240 nan 0.000 0.439 85 A N 4.796 127.314 122.820 -0.502 0.000 2.448 85 A HA 0.448 4.768 4.320 0.000 0.000 0.239 85 A C -1.139 175.996 177.584 -0.748 0.000 1.080 85 A CA -1.051 50.328 52.037 -1.097 0.000 0.779 85 A CB -0.160 18.376 19.000 -0.774 0.000 1.026 85 A HN 0.523 nan 8.150 nan 0.000 0.499 86 P HA -0.166 nan 4.420 nan 0.000 0.216 86 P C 0.561 177.701 177.300 -0.266 0.000 1.153 86 P CA 1.888 64.686 63.100 -0.503 0.000 0.858 86 P CB -0.081 31.352 31.700 -0.446 0.000 0.789 87 N N -2.612 115.952 118.700 -0.227 0.000 2.322 87 N HA -0.050 4.690 4.740 0.000 0.000 0.194 87 N C 0.205 175.662 175.510 -0.087 0.000 1.126 87 N CA -0.086 52.885 53.050 -0.132 0.000 0.845 87 N CB -1.526 36.893 38.487 -0.113 0.000 0.976 87 N HN 0.221 nan 8.380 nan 0.000 0.475 88 H N 1.507 120.473 119.070 -0.172 0.000 2.929 88 H HA 0.248 4.804 4.556 0.000 0.000 0.317 88 H C -0.394 174.884 175.328 -0.083 0.000 1.031 88 H CA 0.170 56.143 56.048 -0.125 0.000 1.466 88 H CB 0.433 30.115 29.762 -0.134 0.000 1.482 88 H HN 0.029 nan 8.280 nan 0.000 0.561 89 R N 6.329 126.463 120.500 -0.610 0.000 2.371 89 R HA 0.258 4.598 4.340 0.000 0.000 0.312 89 R C -2.646 173.327 176.300 -0.545 0.000 0.980 89 R CA -2.028 53.820 56.100 -0.420 0.000 0.867 89 R CB 1.325 31.487 30.300 -0.230 0.000 1.163 89 R HN 0.595 nan 8.270 nan 0.000 0.492 90 P HA -0.029 nan 4.420 nan 0.000 0.265 90 P C -0.785 176.462 177.300 -0.089 0.000 1.193 90 P CA 0.014 63.023 63.100 -0.153 0.000 0.765 90 P CB 0.619 32.351 31.700 0.054 0.000 0.823 91 K N 1.692 122.066 120.400 -0.044 0.000 2.276 91 K HA 0.426 4.746 4.320 0.000 0.000 0.283 91 K C -0.576 176.042 176.600 0.030 0.000 1.044 91 K CA -0.503 55.777 56.287 -0.012 0.000 0.944 91 K CB 0.703 33.202 32.500 -0.002 0.000 1.012 91 K HN 0.175 nan 8.250 nan 0.000 0.472 92 V N 3.185 123.111 119.914 0.020 0.000 2.709 92 V HA 0.320 4.440 4.120 0.000 0.000 0.308 92 V C -0.638 175.467 176.094 0.018 0.000 1.062 92 V CA -1.015 61.300 62.300 0.026 0.000 0.901 92 V CB 2.124 33.947 31.823 0.001 0.000 1.003 92 V HN 0.422 nan 8.190 nan 0.000 0.425 93 V N 5.623 125.546 119.914 0.015 0.000 2.417 93 V HA 0.532 4.652 4.120 0.000 0.000 0.291 93 V C -0.002 176.065 176.094 -0.044 0.000 1.024 93 V CA -0.253 62.042 62.300 -0.009 0.000 0.861 93 V CB 1.590 33.402 31.823 -0.018 0.000 0.985 93 V HN 0.650 nan 8.190 nan 0.000 0.436 97 S N 1.066 116.937 115.700 0.286 0.000 3.769 97 S HA 0.463 4.933 4.470 0.000 0.000 0.183 97 S C 0.923 175.635 174.600 0.186 0.000 0.903 97 S CA 0.154 58.523 58.200 0.281 0.000 1.413 97 S CB 0.379 63.695 63.200 0.192 0.000 0.753 97 S HN 0.879 nan 8.310 nan 0.000 0.773 98 K N 0.938 121.390 120.400 0.086 0.000 2.335 98 K HA 0.397 4.717 4.320 0.000 0.000 0.195 98 K C 0.342 176.974 176.600 0.052 0.000 1.058 98 K CA 0.151 56.448 56.287 0.016 0.000 0.988 98 K CB 0.184 32.633 32.500 -0.086 0.000 0.880 98 K HN 0.373 nan 8.250 nan 0.000 0.513 99 A N 3.294 126.166 122.820 0.086 0.000 2.451 99 A HA 0.018 4.338 4.320 0.000 0.000 0.266 99 A C 0.292 177.934 177.584 0.096 0.000 1.119 99 A CA -0.083 52.039 52.037 0.142 0.000 0.786 99 A CB 0.019 19.148 19.000 0.215 0.000 1.061 99 A HN 0.310 nan 8.150 nan 0.000 0.503 100 D N 1.799 122.273 120.400 0.123 0.000 2.369 100 D HA -0.096 4.544 4.640 0.000 0.000 0.211 100 D C 1.153 177.494 176.300 0.067 0.000 1.077 100 D CA 0.768 54.814 54.000 0.077 0.000 0.842 100 D CB -0.434 40.413 40.800 0.079 0.000 0.947 100 D HN 0.778 nan 8.370 nan 0.000 0.509 101 H N -0.232 118.861 119.070 0.038 0.000 2.326 101 H HA -0.021 4.535 4.556 0.000 0.000 0.301 101 H C 1.398 176.748 175.328 0.037 0.000 1.081 101 H CA 1.196 57.262 56.048 0.030 0.000 1.334 101 H CB -0.948 28.824 29.762 0.017 0.000 1.385 101 H HN 0.161 nan 8.280 nan 0.000 0.504 102 C N 1.000 120.049 119.300 -0.419 0.000 2.440 102 C HA -0.044 4.416 4.460 0.000 0.000 0.278 102 C C 3.029 177.967 174.990 -0.087 0.000 1.295 102 C CA 0.526 59.415 59.018 -0.215 0.000 1.738 102 C CB -1.121 26.453 27.740 -0.276 0.000 1.987 102 C HN 0.494 nan 8.230 nan 0.000 0.492 103 L N 1.987 123.169 121.223 -0.069 0.000 2.017 103 L HA -0.102 4.238 4.340 0.000 0.000 0.208 103 L C 2.147 179.022 176.870 0.010 0.000 1.073 103 L CA 1.982 56.813 54.840 -0.015 0.000 0.745 103 L CB -1.054 41.020 42.059 0.026 0.000 0.894 103 L HN 0.272 nan 8.230 nan 0.000 0.432 104 N N 0.019 118.752 118.700 0.056 0.000 2.104 104 N HA -0.246 4.494 4.740 0.000 0.000 0.190 104 N C 1.638 177.216 175.510 0.113 0.000 1.024 104 N CA 1.785 54.903 53.050 0.113 0.000 0.853 104 N CB -0.364 38.199 38.487 0.127 0.000 1.008 104 N HN 0.592 nan 8.380 nan 0.000 0.424 105 D N 0.178 120.627 120.400 0.082 0.000 2.097 105 D HA -0.022 4.618 4.640 0.000 0.000 0.197 105 D C 2.162 178.524 176.300 0.103 0.000 0.984 105 D CA 0.679 54.743 54.000 0.107 0.000 0.826 105 D CB 0.020 40.863 40.800 0.071 0.000 0.973 105 D HN 0.131 nan 8.370 nan 0.000 0.460 106 L N 0.002 121.242 121.223 0.028 0.000 2.046 106 L HA -0.124 4.216 4.340 0.000 0.000 0.208 106 L C 2.476 179.325 176.870 -0.036 0.000 1.077 106 L CA 0.681 55.514 54.840 -0.012 0.000 0.747 106 L CB -0.349 41.685 42.059 -0.041 0.000 0.896 106 L HN 0.215 nan 8.230 nan 0.000 0.432 107 L N -1.814 119.369 121.223 -0.067 0.000 2.156 107 L HA -0.222 4.118 4.340 0.000 0.000 0.208 107 L C 2.602 179.437 176.870 -0.058 0.000 1.095 107 L CA 0.953 55.686 54.840 -0.178 0.000 0.770 107 L CB -0.612 41.135 42.059 -0.520 0.000 0.914 107 L HN 0.230 nan 8.230 nan 0.000 0.439 108 Y N 1.291 121.567 120.300 -0.040 0.000 2.145 108 Y HA -0.230 4.320 4.550 0.000 0.000 0.286 108 Y C 2.730 178.625 175.900 -0.009 0.000 1.145 108 Y CA 1.512 59.623 58.100 0.020 0.000 1.148 108 Y CB -0.190 38.301 38.460 0.052 0.000 0.981 108 Y HN -0.052 nan 8.280 nan 0.000 0.507 109 R N -0.141 120.295 120.500 -0.108 0.000 2.115 109 R HA -0.174 4.166 4.340 0.000 0.000 0.230 109 R C 2.431 178.620 176.300 -0.186 0.000 1.111 109 R CA 1.241 57.224 56.100 -0.195 0.000 0.976 109 R CB -0.360 29.913 30.300 -0.045 0.000 0.870 109 R HN 0.413 nan 8.270 nan 0.000 0.445 110 Q N 1.311 121.031 119.800 -0.134 0.000 2.030 110 Q HA -0.207 4.133 4.340 0.000 0.000 0.204 110 Q C 2.069 177.983 176.000 -0.143 0.000 0.986 110 Q CA 1.694 57.424 55.803 -0.121 0.000 0.843 110 Q CB -0.135 28.540 28.738 -0.105 0.000 0.904 110 Q HN 0.232 nan 8.270 nan 0.000 0.420 111 R N 0.550 120.955 120.500 -0.158 0.000 2.091 111 R HA -0.125 4.215 4.340 0.000 0.000 0.238 111 R C 2.455 178.645 176.300 -0.183 0.000 1.136 111 R CA 1.709 57.722 56.100 -0.145 0.000 0.959 111 R CB -0.464 29.775 30.300 -0.102 0.000 0.856 111 R HN 0.510 nan 8.270 nan 0.000 0.437 112 I N -3.388 117.006 120.570 -0.292 0.000 3.428 112 I HA 0.263 4.434 4.170 0.000 0.000 0.286 112 I C 0.915 176.926 176.117 -0.176 0.000 1.287 112 I CA 0.918 62.060 61.300 -0.264 0.000 1.396 112 I CB 0.308 38.066 38.000 -0.405 0.000 1.062 112 I HN 0.337 nan 8.210 nan 0.000 0.471 113 G N 1.473 110.179 108.800 -0.157 0.000 2.159 113 G HA2 -0.312 3.648 3.960 0.000 0.000 0.227 113 G HA3 -0.312 3.648 3.960 0.000 0.000 0.227 113 G C 0.744 175.585 174.900 -0.097 0.000 0.986 113 G CA 0.513 45.547 45.100 -0.110 0.000 0.651 113 G HN 0.528 nan 8.290 nan 0.000 0.523 114 Q N -0.744 118.987 119.800 -0.116 0.000 2.123 114 Q HA 0.247 4.587 4.340 0.000 0.000 0.199 114 Q C 1.053 177.010 176.000 -0.072 0.000 0.966 114 Q CA 0.783 56.533 55.803 -0.088 0.000 0.845 114 Q CB 0.003 28.684 28.738 -0.096 0.000 0.907 114 Q HN 0.593 nan 8.270 nan 0.000 0.439 115 L N 1.103 122.278 121.223 -0.080 0.000 2.295 115 L HA 0.453 4.793 4.340 0.000 0.000 0.281 115 L C 0.381 177.213 176.870 -0.063 0.000 1.018 115 L CA -0.975 53.828 54.840 -0.063 0.000 0.841 115 L CB 1.397 43.419 42.059 -0.062 0.000 1.218 115 L HN 0.095 nan 8.230 nan 0.000 0.424 119 V N 2.445 122.340 119.914 -0.033 0.000 2.387 119 V HA 0.075 4.196 4.120 0.000 0.000 0.260 119 V C 1.453 177.552 176.094 0.008 0.000 1.054 119 V CA -0.190 62.099 62.300 -0.017 0.000 0.967 119 V CB 1.202 33.005 31.823 -0.032 0.000 1.036 119 V HN 0.473 nan 8.190 nan 0.000 0.481 120 V N 3.767 123.695 119.914 0.023 0.000 3.506 120 V HA 0.436 4.556 4.120 0.000 0.000 0.263 120 V C 0.831 176.978 176.094 0.089 0.000 1.203 120 V CA 1.116 63.444 62.300 0.047 0.000 1.133 120 V CB -0.264 31.583 31.823 0.041 0.000 0.802 120 V HN 0.933 nan 8.190 nan 0.000 0.459 121 A N -0.815 122.057 122.820 0.087 0.000 2.599 121 A HA 0.688 5.008 4.320 0.000 0.000 0.294 121 A C -1.467 176.173 177.584 0.094 0.000 1.055 121 A CA -0.363 51.761 52.037 0.145 0.000 0.683 121 A CB 1.615 20.724 19.000 0.182 0.000 1.278 121 A HN -0.094 nan 8.150 nan 0.000 0.412 122 V N 1.823 121.806 119.914 0.114 0.000 2.378 122 V HA 0.511 4.631 4.120 0.000 0.000 0.288 122 V C -0.353 175.681 176.094 -0.100 0.000 1.016 122 V CA -0.494 61.835 62.300 0.048 0.000 0.840 122 V CB 1.333 33.261 31.823 0.175 0.000 0.994 122 V HN 0.725 nan 8.190 nan 0.000 0.431 123 V N 4.031 123.866 119.914 -0.132 0.000 2.483 123 V HA 0.707 4.827 4.120 0.000 0.000 0.295 123 V C 0.130 176.102 176.094 -0.204 0.000 1.035 123 V CA -0.106 62.072 62.300 -0.204 0.000 0.896 123 V CB 1.840 33.581 31.823 -0.136 0.000 0.986 123 V HN 0.847 nan 8.190 nan 0.000 0.447 124 S N 2.114 117.693 115.700 -0.201 0.000 2.564 124 S HA 0.386 4.856 4.470 0.000 0.000 0.274 124 S C 0.492 175.221 174.600 0.215 0.000 1.124 124 S CA -0.684 57.549 58.200 0.055 0.000 0.869 124 S CB 1.557 64.778 63.200 0.034 0.000 1.105 124 S HN 0.893 nan 8.310 nan 0.000 0.472 125 N N 2.047 120.939 118.700 0.320 0.000 2.336 125 N HA 0.067 4.807 4.740 0.000 0.000 0.189 125 N C -0.167 175.290 175.510 -0.089 0.000 1.113 125 N CA 0.326 53.453 53.050 0.128 0.000 0.858 125 N CB -0.168 38.296 38.487 -0.038 0.000 0.970 125 N HN 0.554 nan 8.380 nan 0.000 0.471 126 H N -0.694 118.501 119.070 0.209 0.000 2.928 126 H HA 0.306 4.862 4.556 0.000 0.000 0.371 126 H C -2.010 173.064 175.328 -0.424 0.000 1.186 126 H CA -1.267 54.724 56.048 -0.094 0.000 1.134 126 H CB 2.768 32.527 29.762 -0.005 0.000 1.824 126 H HN -0.100 nan 8.280 nan 0.000 0.554 127 P HA 0.027 nan 4.420 nan 0.000 0.251 127 P C 0.079 177.325 177.300 -0.091 0.000 1.223 127 P CA 0.450 63.351 63.100 -0.332 0.000 0.796 127 P CB 0.563 32.066 31.700 -0.329 0.000 1.068 128 D N 0.740 121.122 120.400 -0.029 0.000 2.117 128 D HA -0.086 4.554 4.640 0.000 0.000 0.197 128 D C 1.745 177.999 176.300 -0.076 0.000 0.987 128 D CA 1.100 55.070 54.000 -0.050 0.000 0.829 128 D CB -0.714 40.062 40.800 -0.039 0.000 0.961 128 D HN 0.214 nan 8.370 nan 0.000 0.460 129 L N 0.830 122.041 121.223 -0.020 0.000 2.612 129 L HA 0.074 4.415 4.340 0.000 0.000 0.230 129 L C 2.037 178.664 176.870 -0.405 0.000 1.140 129 L CA 0.052 54.858 54.840 -0.056 0.000 0.896 129 L CB -0.140 42.003 42.059 0.140 0.000 1.065 129 L HN 0.009 nan 8.230 nan 0.000 0.447 130 E N 1.849 121.489 120.200 -0.933 0.000 2.058 130 E HA -0.205 4.145 4.350 0.000 0.000 0.194 130 E C -0.555 175.778 176.600 -0.445 0.000 0.997 130 E CA 1.660 57.271 56.400 -1.316 0.000 0.801 130 E CB -0.764 28.370 29.700 -0.943 0.000 0.746 130 E HN 0.318 nan 8.360 nan 0.000 0.450 131 P HA -0.137 nan 4.420 nan 0.000 0.216 131 P C 1.660 178.995 177.300 0.058 0.000 1.150 131 P CA 0.837 63.912 63.100 -0.041 0.000 0.837 131 P CB -0.149 31.511 31.700 -0.067 0.000 0.786 132 L N -0.263 120.986 121.223 0.044 0.000 2.056 132 L HA -0.026 4.314 4.340 0.000 0.000 0.207 132 L C 2.240 179.317 176.870 0.343 0.000 1.078 132 L CA 1.951 56.915 54.840 0.207 0.000 0.749 132 L CB -1.606 40.555 42.059 0.169 0.000 0.901 132 L HN -0.120 nan 8.230 nan 0.000 0.433 133 A N -1.644 121.297 122.820 0.202 0.000 1.902 133 A HA -0.278 4.042 4.320 0.000 0.000 0.217 133 A C 2.418 180.155 177.584 0.254 0.000 1.181 133 A CA 1.742 53.928 52.037 0.248 0.000 0.623 133 A CB -1.077 18.092 19.000 0.282 0.000 0.818 133 A HN 0.720 nan 8.150 nan 0.000 0.443 134 H N -2.957 116.162 119.070 0.082 0.000 2.389 134 H HA -0.202 4.354 4.556 0.000 0.000 0.299 134 H C 1.980 177.383 175.328 0.126 0.000 1.081 134 H CA 1.668 57.758 56.048 0.069 0.000 1.345 134 H CB -0.212 29.556 29.762 0.011 0.000 1.393 134 H HN 0.692 nan 8.280 nan 0.000 0.520 135 W N 1.982 123.200 121.300 -0.136 0.000 2.350 135 W HA -0.184 4.476 4.660 0.000 0.000 0.289 135 W C 1.445 177.804 176.519 -0.267 0.000 1.215 135 W CA 1.773 58.964 57.345 -0.256 0.000 1.236 135 W CB -0.593 28.729 29.460 -0.230 0.000 1.130 135 W HN 0.329 nan 8.180 nan 0.000 0.541 136 H N 0.191 119.192 119.070 -0.115 0.000 2.539 136 H HA 0.121 4.677 4.556 0.000 0.000 0.267 136 H C 0.797 176.032 175.328 -0.155 0.000 0.982 136 H CA 0.994 56.900 56.048 -0.236 0.000 1.146 136 H CB -0.186 29.508 29.762 -0.113 0.000 1.382 136 H HN -0.065 nan 8.280 nan 0.000 0.577 137 K N 0.180 120.562 120.400 -0.030 0.000 3.071 137 K HA -0.179 4.141 4.320 0.000 0.000 0.265 137 K C -0.861 175.776 176.600 0.060 0.000 1.060 137 K CA 0.449 56.733 56.287 -0.004 0.000 0.767 137 K CB -1.798 30.670 32.500 -0.053 0.000 1.241 137 K HN 0.379 nan 8.250 nan 0.000 0.486 138 I N 1.176 121.811 120.570 0.109 0.000 2.354 138 I HA 0.224 4.394 4.170 0.000 0.000 0.292 138 I C -2.024 174.171 176.117 0.131 0.000 0.989 138 I CA -2.638 58.726 61.300 0.108 0.000 1.188 138 I CB 1.306 39.368 38.000 0.105 0.000 1.342 138 I HN -0.200 nan 8.210 nan 0.000 0.457 139 P HA -0.074 nan 4.420 nan 0.000 0.262 139 P C -1.403 175.917 177.300 0.033 0.000 1.182 139 P CA 0.450 63.568 63.100 0.029 0.000 0.761 139 P CB 0.139 31.880 31.700 0.067 0.000 0.795 140 Y N 3.514 123.654 120.300 -0.267 0.000 2.429 140 Y HA 0.535 5.085 4.550 0.000 0.000 0.342 140 Y C -1.148 174.460 175.900 -0.486 0.000 1.004 140 Y CA -0.698 57.281 58.100 -0.203 0.000 1.075 140 Y CB 1.363 39.767 38.460 -0.094 0.000 1.214 140 Y HN 0.317 nan 8.280 nan 0.000 0.455 141 Y N 4.698 124.583 120.300 -0.692 0.000 2.329 141 Y HA 0.268 4.818 4.550 0.000 0.000 0.328 141 Y C -0.953 174.390 175.900 -0.927 0.000 0.992 141 Y CA -0.912 56.729 58.100 -0.764 0.000 1.151 141 Y CB 1.016 38.969 38.460 -0.846 0.000 1.150 141 Y HN 0.637 nan 8.280 nan 0.000 0.450 142 H N 4.260 122.978 119.070 -0.586 0.000 2.685 142 H HA 0.416 4.972 4.556 0.000 0.000 0.286 142 H C -1.807 173.353 175.328 -0.280 0.000 1.102 142 H CA -1.832 54.029 56.048 -0.312 0.000 1.254 142 H CB -0.047 29.725 29.762 0.017 0.000 1.397 142 H HN 0.376 nan 8.280 nan 0.000 0.473 143 F N 4.114 124.048 119.950 -0.027 0.000 2.291 143 F HA 0.463 4.990 4.527 0.000 0.000 0.368 143 F C 0.786 176.501 175.800 -0.141 0.000 1.085 143 F CA -0.784 57.139 58.000 -0.129 0.000 1.165 143 F CB -0.044 38.931 39.000 -0.043 0.000 1.429 143 F HN 0.668 nan 8.300 nan 0.000 0.503 144 A N 2.705 125.419 122.820 -0.177 0.000 2.520 144 A HA 0.319 4.640 4.320 0.000 0.000 0.235 144 A C -0.362 177.224 177.584 0.003 0.000 1.065 144 A CA -0.254 51.746 52.037 -0.061 0.000 0.764 144 A CB 0.193 19.140 19.000 -0.088 0.000 1.002 144 A HN 0.638 nan 8.150 nan 0.000 0.502 145 L N 1.755 122.978 121.223 -0.000 0.000 2.276 145 L HA 0.376 4.716 4.340 0.000 0.000 0.286 145 L C -0.285 176.585 176.870 0.001 0.000 1.061 145 L CA -0.172 54.669 54.840 0.001 0.000 0.807 145 L CB 1.183 43.236 42.059 -0.011 0.000 1.177 145 L HN 0.692 nan 8.230 nan 0.000 0.429 146 D N 6.654 127.053 120.400 -0.001 0.000 2.359 146 D HA 0.292 4.933 4.640 0.000 0.000 0.230 146 D C -1.891 174.408 176.300 -0.001 0.000 1.118 146 D CA -2.084 51.917 54.000 0.001 0.000 0.844 146 D CB 1.965 42.764 40.800 -0.002 0.000 1.059 146 D HN 0.347 nan 8.370 nan 0.000 0.493 147 P HA -0.150 nan 4.420 nan 0.000 0.217 147 P C 0.992 178.291 177.300 -0.002 0.000 1.148 147 P CA 1.230 64.330 63.100 0.000 0.000 0.828 147 P CB 0.342 32.044 31.700 0.003 0.000 0.783 148 K N -1.270 119.129 120.400 -0.002 0.000 2.211 148 K HA -0.090 4.230 4.320 0.000 0.000 0.203 148 K C 0.454 177.050 176.600 -0.006 0.000 1.050 148 K CA 0.910 57.195 56.287 -0.003 0.000 0.945 148 K CB -0.201 32.297 32.500 -0.002 0.000 0.732 148 K HN 0.091 nan 8.250 nan 0.000 0.451 149 D N 0.453 120.848 120.400 -0.009 0.000 2.456 149 D HA 0.070 4.710 4.640 0.000 0.000 0.287 149 D C 0.420 176.710 176.300 -0.016 0.000 1.186 149 D CA -0.098 53.894 54.000 -0.014 0.000 0.916 149 D CB 0.970 41.760 40.800 -0.018 0.000 1.029 149 D HN -0.211 nan 8.370 nan 0.000 0.498 150 K N 2.212 122.605 120.400 -0.012 0.000 2.057 150 K HA 0.062 4.382 4.320 0.000 0.000 0.206 150 K C -1.114 175.476 176.600 -0.017 0.000 1.050 150 K CA 1.120 57.401 56.287 -0.010 0.000 0.935 150 K CB -0.547 31.950 32.500 -0.005 0.000 0.715 150 K HN 0.228 nan 8.250 nan 0.000 0.439 151 P HA -0.020 nan 4.420 nan 0.000 0.222 151 P C 1.014 178.284 177.300 -0.050 0.000 1.147 151 P CA 1.488 64.570 63.100 -0.031 0.000 0.790 151 P CB -0.128 31.557 31.700 -0.026 0.000 0.780 152 G N -0.287 108.482 108.800 -0.051 0.000 2.394 152 G HA2 -0.231 3.729 3.960 0.000 0.000 0.215 152 G HA3 -0.231 3.729 3.960 0.000 0.000 0.215 152 G C 1.648 176.482 174.900 -0.111 0.000 1.165 152 G CA 0.266 45.321 45.100 -0.075 0.000 0.784 152 G HN 0.212 nan 8.290 nan 0.000 0.535 153 Q N 0.545 120.298 119.800 -0.078 0.000 2.119 153 Q HA -0.075 4.265 4.340 0.000 0.000 0.201 153 Q C 2.253 178.185 176.000 -0.114 0.000 0.972 153 Q CA 1.343 57.098 55.803 -0.079 0.000 0.847 153 Q CB -0.139 28.601 28.738 0.003 0.000 0.903 153 Q HN 0.636 nan 8.270 nan 0.000 0.433 154 E N -0.206 119.948 120.200 -0.077 0.000 2.216 154 E HA -0.125 4.225 4.350 0.000 0.000 0.192 154 E C 2.068 178.593 176.600 -0.124 0.000 0.988 154 E CA 0.274 56.630 56.400 -0.074 0.000 0.834 154 E CB -0.051 29.629 29.700 -0.035 0.000 0.772 154 E HN 0.214 nan 8.360 nan 0.000 0.479 155 R N 1.767 122.182 120.500 -0.142 0.000 2.081 155 R HA -0.128 4.212 4.340 0.000 0.000 0.235 155 R C 1.947 178.096 176.300 -0.251 0.000 1.131 155 R CA 1.386 57.392 56.100 -0.156 0.000 0.960 155 R CB 0.137 30.360 30.300 -0.129 0.000 0.856 155 R HN -0.026 nan 8.270 nan 0.000 0.436 156 K N -0.199 119.951 120.400 -0.417 0.000 2.025 156 K HA -0.087 4.233 4.320 0.000 0.000 0.207 156 K C 2.046 178.238 176.600 -0.680 0.000 1.049 156 K CA 1.552 57.365 56.287 -0.791 0.000 0.933 156 K CB -0.104 31.475 32.500 -1.535 0.000 0.714 156 K HN 0.023 nan 8.250 nan 0.000 0.438 157 V N 1.739 121.409 119.914 -0.408 0.000 2.255 157 V HA -0.257 3.863 4.120 0.000 0.000 0.247 157 V C 2.231 178.250 176.094 -0.125 0.000 1.051 157 V CA 1.583 63.815 62.300 -0.115 0.000 1.018 157 V CB -0.408 31.375 31.823 -0.068 0.000 0.641 157 V HN 0.238 nan 8.190 nan 0.000 0.445 158 L N -0.380 120.767 121.223 -0.127 0.000 2.131 158 L HA -0.170 4.170 4.340 0.000 0.000 0.210 158 L C 2.467 179.296 176.870 -0.069 0.000 1.092 158 L CA 1.903 56.697 54.840 -0.075 0.000 0.759 158 L CB -0.839 41.186 42.059 -0.057 0.000 0.903 158 L HN 0.420 nan 8.230 nan 0.000 0.435 159 Q N -1.163 118.565 119.800 -0.119 0.000 2.020 159 Q HA -0.189 4.151 4.340 0.000 0.000 0.202 159 Q C 2.139 178.077 176.000 -0.104 0.000 0.982 159 Q CA 2.383 58.121 55.803 -0.107 0.000 0.838 159 Q CB -0.054 28.596 28.738 -0.147 0.000 0.899 159 Q HN 0.391 nan 8.270 nan 0.000 0.423 160 V N 1.094 120.913 119.914 -0.158 0.000 2.332 160 V HA -0.310 3.810 4.120 0.000 0.000 0.248 160 V C 2.290 178.317 176.094 -0.111 0.000 1.055 160 V CA 1.848 64.014 62.300 -0.223 0.000 1.038 160 V CB -0.548 31.035 31.823 -0.400 0.000 0.651 160 V HN 0.404 nan 8.190 nan 0.000 0.450 161 I N -0.313 120.222 120.570 -0.058 0.000 2.179 161 I HA -0.256 3.914 4.170 0.000 0.000 0.242 161 I C 2.562 178.711 176.117 0.053 0.000 1.088 161 I CA 1.721 63.037 61.300 0.026 0.000 1.357 161 I CB -0.376 37.669 38.000 0.074 0.000 1.051 161 I HN 0.373 nan 8.210 nan 0.000 0.409 162 E N 0.664 120.883 120.200 0.031 0.000 2.031 162 E HA -0.244 4.106 4.350 0.000 0.000 0.193 162 E C 2.138 178.741 176.600 0.006 0.000 0.994 162 E CA 1.383 57.797 56.400 0.022 0.000 0.800 162 E CB -0.060 29.646 29.700 0.009 0.000 0.752 162 E HN 0.461 nan 8.360 nan 0.000 0.447 163 E N -0.252 119.944 120.200 -0.008 0.000 2.110 163 E HA -0.163 4.187 4.350 0.000 0.000 0.193 163 E C 2.165 178.772 176.600 0.012 0.000 0.988 163 E CA 1.665 58.065 56.400 -0.000 0.000 0.804 163 E CB -0.082 29.616 29.700 -0.004 0.000 0.745 163 E HN 0.342 nan 8.360 nan 0.000 0.458 164 T N -2.723 111.839 114.554 0.012 0.000 3.085 164 T HA 0.110 4.460 4.350 0.000 0.000 0.263 164 T C 1.495 176.210 174.700 0.024 0.000 1.127 164 T CA 0.465 62.581 62.100 0.027 0.000 1.103 164 T CB 0.157 69.045 68.868 0.034 0.000 0.921 164 T HN 0.272 nan 8.240 nan 0.000 0.510 165 G N 1.451 110.262 108.800 0.019 0.000 2.221 165 G HA2 -0.025 3.935 3.960 0.000 0.000 0.265 165 G HA3 -0.025 3.935 3.960 0.000 0.000 0.265 165 G C 0.209 175.120 174.900 0.019 0.000 1.041 165 G CA -0.068 45.038 45.100 0.009 0.000 0.807 165 G HN 1.221 nan 8.290 nan 0.000 0.502 166 A N -0.003 122.849 122.820 0.053 0.000 2.477 166 A HA 0.575 4.895 4.320 0.000 0.000 0.246 166 A C 1.213 178.862 177.584 0.108 0.000 1.078 166 A CA 0.932 53.026 52.037 0.095 0.000 0.770 166 A CB 0.266 19.347 19.000 0.134 0.000 1.011 166 A HN 1.115 nan 8.150 nan 0.000 0.494 167 E N 1.661 121.923 120.200 0.104 0.000 2.489 167 E HA 0.300 4.650 4.350 0.000 0.000 0.204 167 E C -0.343 176.441 176.600 0.308 0.000 1.006 167 E CA -0.243 56.192 56.400 0.058 0.000 0.936 167 E CB 0.203 29.923 29.700 0.033 0.000 1.002 167 E HN 0.432 nan 8.360 nan 0.000 0.488 168 L N 1.245 122.660 121.223 0.320 0.000 2.431 168 L HA 0.462 4.802 4.340 0.000 0.000 0.266 168 L C -1.581 175.378 176.870 0.148 0.000 0.978 168 L CA -1.019 53.980 54.840 0.266 0.000 0.822 168 L CB 2.426 44.531 42.059 0.077 0.000 1.310 168 L HN -0.107 nan 8.230 nan 0.000 0.409 169 V N 5.768 125.691 119.914 0.015 0.000 2.495 169 V HA 0.535 4.655 4.120 0.000 0.000 0.298 169 V C -0.165 175.851 176.094 -0.131 0.000 1.031 169 V CA -0.407 61.831 62.300 -0.103 0.000 0.871 169 V CB 1.698 33.375 31.823 -0.244 0.000 0.988 169 V HN 0.601 nan 8.190 nan 0.000 0.432 170 I N 5.461 125.963 120.570 -0.114 0.000 2.355 170 I HA 0.337 4.508 4.170 0.000 0.000 0.288 170 I C -0.865 175.186 176.117 -0.110 0.000 0.999 170 I CA -0.646 60.587 61.300 -0.113 0.000 1.163 170 I CB 1.723 39.669 38.000 -0.090 0.000 1.316 170 I HN 0.387 nan 8.210 nan 0.000 0.454 171 L N 6.756 127.916 121.223 -0.105 0.000 2.363 171 L HA 0.292 4.632 4.340 0.000 0.000 0.286 171 L C 0.838 177.694 176.870 -0.024 0.000 1.106 171 L CA 0.329 55.140 54.840 -0.047 0.000 0.859 171 L CB 0.770 42.824 42.059 -0.009 0.000 1.223 171 L HN 0.661 nan 8.230 nan 0.000 0.446 172 A N 4.645 127.459 122.820 -0.011 0.000 3.157 172 A HA 0.424 4.745 4.320 0.000 0.000 0.276 172 A C 0.456 178.035 177.584 -0.009 0.000 1.524 172 A CA -0.508 51.508 52.037 -0.036 0.000 1.236 172 A CB -0.534 18.434 19.000 -0.054 0.000 1.173 172 A HN 0.589 nan 8.150 nan 0.000 0.595 173 R N -1.138 119.382 120.500 0.032 0.000 3.423 173 R HA -0.203 4.137 4.340 0.000 0.000 0.271 173 R C -0.426 175.959 176.300 0.142 0.000 1.093 173 R CA 0.658 56.806 56.100 0.080 0.000 0.730 173 R CB -2.881 27.451 30.300 0.053 0.000 1.190 173 R HN 0.744 nan 8.270 nan 0.000 0.437 177 V N 4.745 124.612 119.914 -0.078 0.000 2.599 177 V HA 0.074 4.194 4.120 0.000 0.000 0.300 177 V C 0.571 176.681 176.094 0.027 0.000 1.034 177 V CA 0.304 62.595 62.300 -0.014 0.000 1.115 177 V CB 0.132 31.948 31.823 -0.013 0.000 0.934 177 V HN 0.636 nan 8.190 nan 0.000 0.485 178 L N 4.896 126.152 121.223 0.055 0.000 2.397 178 L HA 0.323 4.663 4.340 0.000 0.000 0.271 178 L C 0.967 177.854 176.870 0.028 0.000 1.148 178 L CA -0.032 54.843 54.840 0.059 0.000 0.825 178 L CB 1.110 43.200 42.059 0.053 0.000 1.117 178 L HN 0.874 nan 8.230 nan 0.000 0.456 179 S N 2.318 118.029 115.700 0.019 0.000 2.600 179 S HA 0.211 4.681 4.470 0.000 0.000 0.265 179 S C -1.842 172.762 174.600 0.006 0.000 1.325 179 S CA -1.036 57.169 58.200 0.009 0.000 1.002 179 S CB 0.951 64.153 63.200 0.003 0.000 0.921 179 S HN 0.434 nan 8.310 nan 0.000 0.554 180 P HA -0.026 nan 4.420 nan 0.000 0.220 180 P C 0.938 178.241 177.300 0.004 0.000 1.148 180 P CA 1.071 64.175 63.100 0.007 0.000 0.803 180 P CB 0.012 31.716 31.700 0.007 0.000 0.782 181 E N -0.741 119.460 120.200 0.002 0.000 2.047 181 E HA -0.132 4.218 4.350 0.000 0.000 0.191 181 E C 1.823 178.420 176.600 -0.005 0.000 0.987 181 E CA 0.759 57.160 56.400 0.001 0.000 0.799 181 E CB -1.223 28.476 29.700 -0.002 0.000 0.752 181 E HN 0.101 nan 8.360 nan 0.000 0.449 182 L N 0.161 121.376 121.223 -0.013 0.000 2.093 182 L HA -0.131 4.209 4.340 0.000 0.000 0.208 182 L C 1.913 178.752 176.870 -0.051 0.000 1.085 182 L CA 1.482 56.303 54.840 -0.033 0.000 0.755 182 L CB -0.487 41.552 42.059 -0.033 0.000 0.904 182 L HN 0.226 nan 8.230 nan 0.000 0.435 183 C N -0.516 118.766 119.300 -0.030 0.000 2.413 183 C HA -0.198 4.262 4.460 0.000 0.000 0.276 183 C C 3.181 178.157 174.990 -0.024 0.000 1.236 183 C CA 1.414 60.414 59.018 -0.030 0.000 1.735 183 C CB -1.512 26.230 27.740 0.002 0.000 2.031 183 C HN 0.665 nan 8.230 nan 0.000 0.474 184 R N 0.714 121.214 120.500 -0.001 0.000 2.081 184 R HA -0.139 4.201 4.340 0.000 0.000 0.235 184 R C 2.024 178.346 176.300 0.036 0.000 1.131 184 R CA 2.151 58.263 56.100 0.020 0.000 0.960 184 R CB -0.990 29.325 30.300 0.025 0.000 0.856 184 R HN 0.606 nan 8.270 nan 0.000 0.436 185 R N 0.482 120.996 120.500 0.024 0.000 2.096 185 R HA 0.099 4.439 4.340 0.000 0.000 0.235 185 R C 1.901 178.244 176.300 0.071 0.000 1.127 185 R CA 1.545 57.687 56.100 0.070 0.000 0.968 185 R CB -0.448 29.876 30.300 0.041 0.000 0.861 185 R HN 0.494 nan 8.270 nan 0.000 0.440 186 L N 0.768 121.886 121.223 -0.175 0.000 2.627 186 L HA 0.130 4.470 4.340 0.000 0.000 0.232 186 L C 0.252 176.818 176.870 -0.507 0.000 1.150 186 L CA -0.232 54.219 54.840 -0.649 0.000 0.917 186 L CB -0.323 41.355 42.059 -0.635 0.000 1.104 186 L HN 0.214 nan 8.230 nan 0.000 0.445 187 D N 1.325 121.682 120.400 -0.071 0.000 2.412 187 D HA 0.070 4.710 4.640 0.000 0.000 0.257 187 D C 1.148 177.516 176.300 0.113 0.000 1.217 187 D CA 1.282 55.292 54.000 0.016 0.000 0.897 187 D CB 0.978 41.816 40.800 0.063 0.000 1.132 187 D HN 0.388 nan 8.370 nan 0.000 0.493 188 G N 4.295 113.081 108.800 -0.025 0.000 2.176 188 G HA2 -0.225 3.735 3.960 0.000 0.000 0.253 188 G HA3 -0.225 3.735 3.960 0.000 0.000 0.253 188 G C 0.490 175.419 174.900 0.048 0.000 0.979 188 G CA 0.379 45.386 45.100 -0.155 0.000 0.641 188 G HN 0.607 nan 8.290 nan 0.000 0.530 189 W N -1.389 119.874 121.300 -0.063 0.000 1.419 189 W HA 0.758 5.419 4.660 0.000 0.000 0.230 189 W C -0.115 176.401 176.519 -0.006 0.000 0.820 189 W CA -0.878 56.471 57.345 0.008 0.000 1.448 189 W CB -0.616 28.860 29.460 0.027 0.000 0.919 189 W HN 1.032 nan 8.180 nan 0.000 0.431 190 A N 2.186 124.912 122.820 -0.158 0.000 2.335 190 A HA 0.753 5.073 4.320 0.000 0.000 0.304 190 A C -1.236 176.315 177.584 -0.056 0.000 1.118 190 A CA -0.539 51.373 52.037 -0.208 0.000 0.757 190 A CB 1.095 19.879 19.000 -0.359 0.000 1.188 190 A HN 0.256 nan 8.150 nan 0.000 0.460 191 I N 2.484 122.981 120.570 -0.122 0.000 2.378 191 I HA 0.298 4.468 4.170 0.000 0.000 0.291 191 I C -0.177 175.805 176.117 -0.225 0.000 0.992 191 I CA -0.597 60.590 61.300 -0.188 0.000 1.154 191 I CB 1.938 39.805 38.000 -0.222 0.000 1.315 191 I HN 0.743 nan 8.210 nan 0.000 0.448 192 N N 5.516 124.003 118.700 -0.354 0.000 2.404 192 N HA 0.671 5.411 4.740 0.000 0.000 0.297 192 N C -1.444 173.884 175.510 -0.303 0.000 1.163 192 N CA -0.480 52.367 53.050 -0.339 0.000 0.864 192 N CB 1.887 40.089 38.487 -0.475 0.000 1.247 192 N HN 0.496 nan 8.380 nan 0.000 0.510 193 I N 1.452 121.949 120.570 -0.122 0.000 2.582 193 I HA 0.489 4.659 4.170 0.000 0.000 0.292 193 I C -1.338 174.825 176.117 0.077 0.000 1.066 193 I CA -0.284 60.979 61.300 -0.062 0.000 1.053 193 I CB 1.304 39.279 38.000 -0.042 0.000 1.241 193 I HN 0.891 nan 8.210 nan 0.000 0.421 194 H N 3.087 122.200 119.070 0.072 0.000 3.037 194 H HA 0.624 5.180 4.556 0.000 0.000 0.355 194 H C -1.181 174.179 175.328 0.053 0.000 1.263 194 H CA -0.962 55.111 56.048 0.042 0.000 1.129 194 H CB 0.594 30.342 29.762 -0.023 0.000 1.861 194 H HN 0.683 nan 8.280 nan 0.000 0.546 195 H N -0.338 118.917 119.070 0.309 0.000 2.690 195 H HA 0.511 5.067 4.556 0.000 0.000 0.365 195 H C -0.303 175.176 175.328 0.253 0.000 1.142 195 H CA -0.232 55.945 56.048 0.214 0.000 1.417 195 H CB 0.855 30.734 29.762 0.196 0.000 1.446 195 H HN 0.532 nan 8.280 nan 0.000 0.599 196 S N 2.200 118.092 115.700 0.320 0.000 2.661 196 S HA 0.206 4.677 4.470 0.000 0.000 0.245 196 S C 0.170 174.890 174.600 0.200 0.000 1.117 196 S CA -0.612 57.732 58.200 0.241 0.000 1.091 196 S CB -0.338 62.934 63.200 0.119 0.000 0.887 196 S HN 0.457 nan 8.310 nan 0.000 0.491 197 L N 1.379 122.754 121.223 0.253 0.000 2.483 197 L HA 0.221 4.561 4.340 0.000 0.000 0.275 197 L C 0.410 177.323 176.870 0.072 0.000 1.220 197 L CA -0.331 54.521 54.840 0.020 0.000 0.833 197 L CB 0.136 42.013 42.059 -0.304 0.000 1.102 197 L HN 0.332 nan 8.230 nan 0.000 0.490 198 L N 2.588 123.813 121.223 0.003 0.000 3.875 198 L HA -0.205 4.135 4.340 0.000 0.000 0.525 198 L C -2.032 174.904 176.870 0.110 0.000 1.053 198 L CA -0.687 54.169 54.840 0.026 0.000 0.776 198 L CB -1.282 40.754 42.059 -0.038 0.000 1.082 198 L HN 0.464 nan 8.230 nan 0.000 0.732 199 P HA 0.012 nan 4.420 nan 0.000 0.256 199 P C 1.018 178.371 177.300 0.087 0.000 1.173 199 P CA 1.534 64.682 63.100 0.079 0.000 0.768 199 P CB 0.611 32.343 31.700 0.053 0.000 0.758 200 G N 2.636 111.486 108.800 0.084 0.000 2.160 200 G HA2 -0.264 3.696 3.960 0.000 0.000 0.244 200 G HA3 -0.264 3.696 3.960 0.000 0.000 0.244 200 G C -0.355 174.621 174.900 0.126 0.000 1.022 200 G CA -0.504 44.638 45.100 0.071 0.000 0.741 200 G HN 0.533 nan 8.290 nan 0.000 0.508 201 F N 1.194 121.148 119.950 0.008 0.000 2.375 201 F HA 0.581 5.108 4.527 0.000 0.000 0.361 201 F C 1.009 176.820 175.800 0.019 0.000 1.117 201 F CA -1.177 56.829 58.000 0.010 0.000 1.037 201 F CB 0.884 39.887 39.000 0.005 0.000 1.192 201 F HN 0.096 nan 8.300 nan 0.000 0.452 202 K N 3.958 124.039 120.400 -0.531 0.000 2.500 202 K HA 0.411 4.731 4.320 0.000 0.000 0.206 202 K C 0.572 176.867 176.600 -0.508 0.000 1.034 202 K CA -0.183 55.879 56.287 -0.375 0.000 1.179 202 K CB 0.245 32.618 32.500 -0.212 0.000 0.884 202 K HN 0.655 nan 8.250 nan 0.000 0.493 203 G N 0.232 108.385 108.800 -1.077 0.000 2.569 203 G HA2 0.317 4.277 3.960 0.000 0.000 0.249 203 G HA3 0.317 4.277 3.960 0.000 0.000 0.249 203 G C 0.658 175.492 174.900 -0.110 0.000 1.216 203 G CA -0.319 44.407 45.100 -0.624 0.000 0.845 203 G HN 0.271 nan 8.290 nan 0.000 0.568 204 A N 0.331 123.157 122.820 0.009 0.000 2.167 204 A HA 0.165 4.486 4.320 0.000 0.000 0.214 204 A C 1.299 178.974 177.584 0.152 0.000 1.151 204 A CA 0.843 52.925 52.037 0.075 0.000 0.735 204 A CB 0.005 19.037 19.000 0.054 0.000 0.802 204 A HN 0.500 nan 8.150 nan 0.000 0.467 205 K N -0.052 120.486 120.400 0.230 0.000 2.679 205 K HA 0.251 4.572 4.320 0.000 0.000 0.188 205 K C -2.418 174.380 176.600 0.331 0.000 1.055 205 K CA -1.618 54.828 56.287 0.265 0.000 1.006 205 K CB 1.647 34.299 32.500 0.254 0.000 1.317 205 K HN 0.078 nan 8.250 nan 0.000 0.584 206 P HA -0.101 nan 4.420 nan 0.000 0.222 206 P C 0.631 177.862 177.300 -0.116 0.000 1.153 206 P CA 0.903 64.081 63.100 0.130 0.000 0.798 206 P CB 0.141 31.826 31.700 -0.025 0.000 0.796 207 Y N -1.354 118.957 120.300 0.018 0.000 2.337 207 Y HA -0.096 4.455 4.550 0.000 0.000 0.293 207 Y C 2.878 178.852 175.900 0.123 0.000 1.123 207 Y CA 1.194 59.306 58.100 0.020 0.000 1.201 207 Y CB -1.051 37.408 38.460 -0.002 0.000 1.011 207 Y HN 0.158 nan 8.280 nan 0.000 0.545 208 H N -0.607 118.567 119.070 0.173 0.000 2.428 208 H HA -0.171 4.385 4.556 0.000 0.000 0.296 208 H C 2.002 177.394 175.328 0.107 0.000 1.062 208 H CA 1.105 57.244 56.048 0.152 0.000 1.350 208 H CB 0.427 30.263 29.762 0.124 0.000 1.403 208 H HN 0.272 nan 8.280 nan 0.000 0.533 209 Q N 0.737 120.530 119.800 -0.012 0.000 2.079 209 Q HA -0.042 4.299 4.340 0.000 0.000 0.200 209 Q C 2.298 178.153 176.000 -0.242 0.000 0.974 209 Q CA 1.610 57.246 55.803 -0.279 0.000 0.840 209 Q CB -0.273 28.041 28.738 -0.706 0.000 0.898 209 Q HN 0.493 nan 8.270 nan 0.000 0.430 210 A N -0.676 122.054 122.820 -0.151 0.000 1.898 210 A HA -0.186 4.134 4.320 0.000 0.000 0.216 210 A C 1.974 179.546 177.584 -0.020 0.000 1.181 210 A CA 1.429 53.402 52.037 -0.107 0.000 0.620 210 A CB -1.124 17.816 19.000 -0.100 0.000 0.819 210 A HN 0.593 nan 8.150 nan 0.000 0.442 211 Y N 1.773 122.049 120.300 -0.039 0.000 2.081 211 Y HA -0.295 4.255 4.550 0.000 0.000 0.280 211 Y C 2.133 177.992 175.900 -0.069 0.000 1.163 211 Y CA 2.393 60.484 58.100 -0.014 0.000 1.135 211 Y CB -0.371 38.135 38.460 0.077 0.000 0.970 211 Y HN 0.346 nan 8.280 nan 0.000 0.498 212 N N 0.246 118.844 118.700 -0.172 0.000 2.309 212 N HA -0.141 4.599 4.740 0.000 0.000 0.182 212 N C 1.698 177.059 175.510 -0.247 0.000 1.018 212 N CA 1.460 54.349 53.050 -0.268 0.000 0.876 212 N CB -0.311 38.042 38.487 -0.223 0.000 0.972 212 N HN 0.301 nan 8.380 nan 0.000 0.434 213 K N 0.211 120.484 120.400 -0.212 0.000 2.314 213 K HA 0.095 4.415 4.320 0.000 0.000 0.198 213 K C 0.601 177.105 176.600 -0.160 0.000 1.045 213 K CA 0.804 56.986 56.287 -0.175 0.000 0.988 213 K CB -0.041 32.355 32.500 -0.173 0.000 0.783 213 K HN 0.123 nan 8.250 nan 0.000 0.484 214 G N 0.857 109.545 108.800 -0.186 0.000 2.203 214 G HA2 -0.207 3.753 3.960 0.000 0.000 0.231 214 G HA3 -0.207 3.753 3.960 0.000 0.000 0.231 214 G C -0.002 174.836 174.900 -0.103 0.000 1.058 214 G CA 0.073 45.073 45.100 -0.166 0.000 0.781 214 G HN 0.558 nan 8.290 nan 0.000 0.496 215 V N -2.968 116.894 119.914 -0.087 0.000 3.096 215 V HA 0.735 4.856 4.120 0.000 0.000 0.306 215 V C 0.587 176.646 176.094 -0.058 0.000 1.088 215 V CA -0.546 61.715 62.300 -0.065 0.000 1.129 215 V CB 1.266 33.053 31.823 -0.060 0.000 1.014 215 V HN 0.294 nan 8.190 nan 0.000 0.486 219 G N 0.778 109.617 108.800 0.065 0.000 2.730 219 G HA2 1.131 5.091 3.960 0.000 0.000 0.289 219 G HA3 1.131 5.091 3.960 0.000 0.000 0.289 219 G C -0.665 174.297 174.900 0.103 0.000 1.341 219 G CA -0.405 44.736 45.100 0.068 0.000 0.932 219 G HN 2.275 nan 8.290 nan 0.000 0.481 220 A N -0.665 122.191 122.820 0.060 0.000 2.594 220 A HA 0.846 5.166 4.320 0.000 0.000 0.295 220 A C -0.728 176.822 177.584 -0.057 0.000 1.071 220 A CA -0.533 51.520 52.037 0.026 0.000 0.685 220 A CB 1.688 20.720 19.000 0.054 0.000 1.285 220 A HN 0.909 nan 8.150 nan 0.000 0.405 221 T N 1.292 115.726 114.554 -0.200 0.000 2.841 221 T HA 0.683 5.033 4.350 0.000 0.000 0.285 221 T C -0.210 174.375 174.700 -0.191 0.000 0.991 221 T CA 0.162 62.139 62.100 -0.205 0.000 0.966 221 T CB 1.569 70.281 68.868 -0.259 0.000 0.962 221 T HN 1.463 nan 8.240 nan 0.000 0.438 222 A N 3.507 126.273 122.820 -0.090 0.000 2.292 222 A HA 0.784 5.104 4.320 0.000 0.000 0.319 222 A C -0.410 177.146 177.584 -0.047 0.000 1.206 222 A CA -0.614 51.360 52.037 -0.105 0.000 0.835 222 A CB -0.002 18.928 19.000 -0.116 0.000 1.164 222 A HN 1.089 nan 8.150 nan 0.000 0.505 223 H N -0.695 118.294 119.070 -0.134 0.000 2.928 223 H HA 0.685 5.241 4.556 0.000 0.000 0.371 223 H C -1.574 173.681 175.328 -0.121 0.000 1.186 223 H CA -0.985 54.994 56.048 -0.114 0.000 1.134 223 H CB 0.346 30.108 29.762 -0.000 0.000 1.824 223 H HN 0.447 nan 8.280 nan 0.000 0.554 224 Y N 0.812 121.182 120.300 0.116 0.000 2.397 224 Y HA 0.119 4.670 4.550 0.000 0.000 0.335 224 Y C 0.731 176.703 175.900 0.120 0.000 1.213 224 Y CA -0.410 57.724 58.100 0.056 0.000 1.391 224 Y CB 0.493 39.008 38.460 0.091 0.000 1.293 224 Y HN 0.453 nan 8.280 nan 0.000 0.557 225 I N 4.377 125.067 120.570 0.200 0.000 2.441 225 I HA 0.083 4.253 4.170 0.000 0.000 0.287 225 I C 0.003 176.193 176.117 0.122 0.000 1.049 225 I CA -0.111 61.270 61.300 0.134 0.000 1.381 225 I CB 0.516 38.517 38.000 0.002 0.000 1.409 225 I HN 0.786 nan 8.210 nan 0.000 0.523 226 N N 4.819 123.597 118.700 0.130 0.000 3.387 226 N HA 0.226 4.966 4.740 0.000 0.000 0.322 226 N C 0.076 175.623 175.510 0.063 0.000 1.588 226 N CA -0.649 52.450 53.050 0.082 0.000 0.778 226 N CB 0.083 38.624 38.487 0.090 0.000 1.883 226 N HN 0.187 nan 8.380 nan 0.000 0.628 227 N N -0.440 118.287 118.700 0.045 0.000 2.459 227 N HA -0.015 4.725 4.740 0.000 0.000 0.181 227 N C -0.940 174.587 175.510 0.028 0.000 1.046 227 N CA 0.691 53.760 53.050 0.032 0.000 0.904 227 N CB -0.375 38.127 38.487 0.025 0.000 0.964 227 N HN 0.514 nan 8.380 nan 0.000 0.444 228 D N 1.364 121.782 120.400 0.030 0.000 2.336 228 D HA 0.011 4.651 4.640 0.000 0.000 0.249 228 D C 0.222 176.528 176.300 0.009 0.000 1.213 228 D CA -0.392 53.615 54.000 0.011 0.000 0.870 228 D CB 1.002 41.804 40.800 0.004 0.000 1.076 228 D HN 0.010 nan 8.370 nan 0.000 0.483 229 L N 3.721 124.942 121.223 -0.003 0.000 2.584 229 L HA -0.066 4.274 4.340 0.000 0.000 0.272 229 L C 0.675 177.513 176.870 -0.053 0.000 1.195 229 L CA 0.722 55.559 54.840 -0.005 0.000 0.920 229 L CB -0.054 41.991 42.059 -0.023 0.000 1.173 229 L HN 0.338 nan 8.230 nan 0.000 0.489 230 D N 0.837 121.233 120.400 -0.007 0.000 2.758 230 D HA -0.205 4.435 4.640 0.000 0.000 0.191 230 D C 0.431 176.468 176.300 -0.437 0.000 1.036 230 D CA 1.884 55.800 54.000 -0.140 0.000 1.030 230 D CB -0.311 40.256 40.800 -0.389 0.000 1.109 230 D HN 0.705 nan 8.370 nan 0.000 0.430 231 E N 0.090 120.121 120.200 -0.282 0.000 2.961 231 E HA 0.673 5.023 4.350 0.000 0.000 0.254 231 E C 1.196 177.664 176.600 -0.219 0.000 1.192 231 E CA 0.130 56.381 56.400 -0.248 0.000 1.069 231 E CB 0.157 29.797 29.700 -0.100 0.000 1.338 231 E HN 0.346 nan 8.360 nan 0.000 0.596 232 G N 0.042 108.805 108.800 -0.062 0.000 2.612 232 G HA2 -0.103 3.857 3.960 0.000 0.000 0.686 232 G HA3 -0.103 3.857 3.960 0.000 0.000 0.686 232 G C -2.853 172.119 174.900 0.120 0.000 1.274 232 G CA -1.076 44.067 45.100 0.072 0.000 0.849 232 G HN 0.316 nan 8.290 nan 0.000 0.595 233 P HA 0.252 nan 4.420 nan 0.000 0.257 233 P C 0.471 177.883 177.300 0.188 0.000 1.189 233 P CA 0.100 63.332 63.100 0.220 0.000 0.780 233 P CB 0.138 32.044 31.700 0.344 0.000 0.772 234 I N 4.439 125.075 120.570 0.109 0.000 2.533 234 I HA 0.011 4.181 4.170 0.000 0.000 0.284 234 I C 1.659 177.795 176.117 0.032 0.000 1.109 234 I CA 0.303 61.643 61.300 0.068 0.000 1.412 234 I CB 0.430 38.452 38.000 0.036 0.000 1.396 234 I HN 0.383 nan 8.210 nan 0.000 0.543 235 I N 5.280 125.838 120.570 -0.019 0.000 2.729 235 I HA 0.245 4.415 4.170 0.000 0.000 0.256 235 I C 0.892 177.038 176.117 0.049 0.000 1.115 235 I CA 0.417 61.700 61.300 -0.029 0.000 1.446 235 I CB 0.132 38.045 38.000 -0.145 0.000 1.176 235 I HN 0.639 nan 8.210 nan 0.000 0.446 236 A N 0.374 123.216 122.820 0.037 0.000 2.572 236 A HA 0.781 5.101 4.320 0.000 0.000 0.295 236 A C -1.287 176.308 177.584 0.018 0.000 1.072 236 A CA -0.427 51.651 52.037 0.068 0.000 0.691 236 A CB 1.574 20.636 19.000 0.103 0.000 1.291 236 A HN 0.163 nan 8.150 nan 0.000 0.404 237 Q N -0.266 119.548 119.800 0.023 0.000 2.379 237 Q HA 0.683 5.023 4.340 0.000 0.000 0.278 237 Q C -0.334 175.675 176.000 0.015 0.000 1.068 237 Q CA -0.776 55.031 55.803 0.006 0.000 0.816 237 Q CB 2.859 31.600 28.738 0.005 0.000 1.387 237 Q HN 1.238 nan 8.270 nan 0.000 0.413 238 G N -0.052 108.755 108.800 0.012 0.000 2.684 238 G HA2 0.691 4.652 3.960 0.000 0.000 0.290 238 G HA3 0.691 4.652 3.960 0.000 0.000 0.290 238 G C -1.374 173.538 174.900 0.020 0.000 1.425 238 G CA -0.497 44.613 45.100 0.017 0.000 0.822 238 G HN 0.564 nan 8.290 nan 0.000 0.482 239 V N -2.303 117.621 119.914 0.017 0.000 3.102 239 V HA 0.953 5.074 4.120 0.000 0.000 0.312 239 V C -1.073 175.027 176.094 0.010 0.000 1.135 239 V CA -1.196 61.113 62.300 0.016 0.000 1.022 239 V CB 2.020 33.848 31.823 0.008 0.000 1.056 239 V HN 0.837 nan 8.190 nan 0.000 0.436 240 E N 1.055 121.258 120.200 0.004 0.000 2.210 240 E HA 0.627 4.977 4.350 0.000 0.000 0.266 240 E C -1.070 175.505 176.600 -0.042 0.000 0.883 240 E CA -0.653 55.742 56.400 -0.010 0.000 0.761 240 E CB 2.142 31.843 29.700 0.001 0.000 1.156 240 E HN 0.796 nan 8.360 nan 0.000 0.412 241 V N 4.879 124.760 119.914 -0.054 0.000 2.585 241 V HA 0.240 4.360 4.120 0.000 0.000 0.296 241 V C 0.387 176.367 176.094 -0.190 0.000 1.035 241 V CA 0.133 62.380 62.300 -0.089 0.000 1.084 241 V CB 0.343 32.129 31.823 -0.061 0.000 0.953 241 V HN 0.553 nan 8.190 nan 0.000 0.483 242 V N 2.138 121.898 119.914 -0.257 0.000 3.155 242 V HA 1.044 5.164 4.120 0.000 0.000 0.313 242 V C -0.872 175.007 176.094 -0.359 0.000 1.162 242 V CA -0.756 61.211 62.300 -0.556 0.000 1.048 242 V CB 2.391 33.911 31.823 -0.504 0.000 1.092 242 V HN 0.889 nan 8.190 nan 0.000 0.447 243 D N -1.738 118.445 120.400 -0.361 0.000 2.752 243 D HA 0.323 4.963 4.640 0.000 0.000 0.313 243 D C 1.025 177.275 176.300 -0.084 0.000 1.225 243 D CA 0.113 54.029 54.000 -0.140 0.000 0.976 243 D CB 0.317 41.014 40.800 -0.171 0.000 1.443 243 D HN 0.836 nan 8.370 nan 0.000 0.515 244 H N -0.715 118.359 119.070 0.007 0.000 2.431 244 H HA -0.150 4.406 4.556 0.000 0.000 0.297 244 H C 1.178 176.460 175.328 -0.077 0.000 1.115 244 H CA 1.965 57.992 56.048 -0.036 0.000 1.277 244 H CB -0.484 29.248 29.762 -0.050 0.000 1.372 244 H HN 0.362 nan 8.280 nan 0.000 0.516 245 S N 0.270 115.732 115.700 -0.397 0.000 2.562 245 S HA -0.074 4.396 4.470 0.000 0.000 0.221 245 S C 0.227 174.614 174.600 -0.355 0.000 0.975 245 S CA -0.294 57.719 58.200 -0.311 0.000 0.918 245 S CB -0.607 62.440 63.200 -0.255 0.000 0.772 245 S HN 0.440 nan 8.310 nan 0.000 0.531 246 H N 1.623 120.536 119.070 -0.262 0.000 3.004 246 H HA 0.405 4.961 4.556 0.000 0.000 0.267 246 H C -0.421 174.815 175.328 -0.153 0.000 1.165 246 H CA -0.468 55.496 56.048 -0.140 0.000 1.450 246 H CB -0.458 29.270 29.762 -0.057 0.000 1.488 246 H HN 0.303 nan 8.280 nan 0.000 0.478 247 Y N 3.721 124.018 120.300 -0.005 0.000 2.258 247 Y HA 0.046 4.596 4.550 0.000 0.000 0.345 247 Y C -0.875 174.894 175.900 -0.217 0.000 1.303 247 Y CA -2.141 55.799 58.100 -0.267 0.000 1.537 247 Y CB -0.191 38.116 38.460 -0.256 0.000 1.383 247 Y HN 0.497 nan 8.280 nan 0.000 0.606 248 P HA -0.226 nan 4.420 nan 0.000 0.216 248 P C 0.893 178.174 177.300 -0.032 0.000 1.157 248 P CA 2.217 65.299 63.100 -0.030 0.000 0.880 248 P CB 0.216 31.887 31.700 -0.047 0.000 0.791 249 E N -0.787 119.378 120.200 -0.059 0.000 2.106 249 E HA -0.162 4.188 4.350 0.000 0.000 0.192 249 E C 1.572 178.127 176.600 -0.076 0.000 0.984 249 E CA 0.968 57.315 56.400 -0.088 0.000 0.806 249 E CB -0.608 29.039 29.700 -0.088 0.000 0.750 249 E HN 0.392 nan 8.360 nan 0.000 0.458 250 D N 1.195 121.586 120.400 -0.016 0.000 2.117 250 D HA -0.113 4.527 4.640 0.000 0.000 0.198 250 D C 2.236 178.579 176.300 0.071 0.000 0.982 250 D CA 0.704 54.713 54.000 0.015 0.000 0.828 250 D CB -0.167 40.631 40.800 -0.004 0.000 0.967 250 D HN 0.154 nan 8.370 nan 0.000 0.464 251 L N 0.685 121.960 121.223 0.086 0.000 1.994 251 L HA -0.147 4.193 4.340 0.000 0.000 0.208 251 L C 2.669 179.475 176.870 -0.106 0.000 1.071 251 L CA 0.787 55.690 54.840 0.105 0.000 0.745 251 L CB -0.399 41.795 42.059 0.226 0.000 0.892 251 L HN -0.003 nan 8.230 nan 0.000 0.431 252 I N 0.082 120.415 120.570 -0.395 0.000 2.145 252 I HA -0.367 3.803 4.170 0.000 0.000 0.244 252 I C 2.797 178.637 176.117 -0.461 0.000 1.075 252 I CA 1.442 62.230 61.300 -0.853 0.000 1.332 252 I CB -0.486 37.151 38.000 -0.605 0.000 1.033 252 I HN 0.253 nan 8.210 nan 0.000 0.410 253 A N 0.350 123.024 122.820 -0.243 0.000 1.902 253 A HA -0.201 4.119 4.320 0.000 0.000 0.217 253 A C 2.287 179.808 177.584 -0.105 0.000 1.181 253 A CA 1.509 53.448 52.037 -0.164 0.000 0.623 253 A CB -0.337 18.606 19.000 -0.096 0.000 0.818 253 A HN 0.227 nan 8.150 nan 0.000 0.443 254 K N -0.489 119.888 120.400 -0.037 0.000 2.148 254 K HA -0.067 4.253 4.320 0.000 0.000 0.204 254 K C 2.091 178.704 176.600 0.023 0.000 1.050 254 K CA 1.083 57.378 56.287 0.013 0.000 0.942 254 K CB -0.871 31.653 32.500 0.040 0.000 0.724 254 K HN 0.478 nan 8.250 nan 0.000 0.446 255 G N 1.558 110.371 108.800 0.021 0.000 2.418 255 G HA2 -0.266 3.694 3.960 0.000 0.000 0.217 255 G HA3 -0.266 3.694 3.960 0.000 0.000 0.217 255 G C 1.671 176.603 174.900 0.053 0.000 1.158 255 G CA 0.427 45.605 45.100 0.129 0.000 0.771 255 G HN 0.273 nan 8.290 nan 0.000 0.545 256 R N 0.356 120.780 120.500 -0.127 0.000 2.081 256 R HA -0.064 4.276 4.340 0.000 0.000 0.235 256 R C 2.258 178.574 176.300 0.026 0.000 1.131 256 R CA 1.452 57.408 56.100 -0.240 0.000 0.960 256 R CB -0.318 29.627 30.300 -0.592 0.000 0.856 256 R HN 0.260 nan 8.270 nan 0.000 0.436 257 D N 0.755 121.157 120.400 0.003 0.000 2.104 257 D HA -0.175 4.465 4.640 0.000 0.000 0.194 257 D C 1.725 178.061 176.300 0.061 0.000 0.994 257 D CA 1.055 55.077 54.000 0.037 0.000 0.830 257 D CB -0.206 40.606 40.800 0.019 0.000 0.959 257 D HN 0.100 nan 8.370 nan 0.000 0.452 258 I N 1.020 121.629 120.570 0.066 0.000 2.617 258 I HA -0.116 4.054 4.170 0.000 0.000 0.256 258 I C 1.787 177.953 176.117 0.081 0.000 1.167 258 I CA 0.986 62.325 61.300 0.065 0.000 1.469 258 I CB -0.168 37.872 38.000 0.065 0.000 1.098 258 I HN -0.052 nan 8.210 nan 0.000 0.436 259 E N -0.559 119.718 120.200 0.128 0.000 2.077 259 E HA -0.231 4.119 4.350 0.000 0.000 0.193 259 E C 2.386 179.046 176.600 0.100 0.000 0.989 259 E CA 1.702 58.187 56.400 0.141 0.000 0.800 259 E CB -0.319 29.537 29.700 0.261 0.000 0.746 259 E HN 0.515 nan 8.360 nan 0.000 0.452 260 C N 0.581 119.961 119.300 0.133 0.000 2.413 260 C HA -0.143 4.318 4.460 0.000 0.000 0.277 260 C C 2.664 177.674 174.990 0.033 0.000 1.228 260 C CA 0.491 59.560 59.018 0.085 0.000 1.731 260 C CB -0.803 27.004 27.740 0.112 0.000 2.042 260 C HN 0.419 nan 8.230 nan 0.000 0.468 261 L N 0.697 121.939 121.223 0.031 0.000 2.056 261 L HA -0.093 4.247 4.340 0.000 0.000 0.207 261 L C 2.505 179.358 176.870 -0.028 0.000 1.078 261 L CA 2.231 57.073 54.840 0.002 0.000 0.749 261 L CB -1.064 41.001 42.059 0.009 0.000 0.901 261 L HN 0.291 nan 8.230 nan 0.000 0.433 262 T N -0.192 114.352 114.554 -0.016 0.000 2.777 262 T HA -0.153 4.197 4.350 0.000 0.000 0.266 262 T C 1.784 176.442 174.700 -0.069 0.000 1.040 262 T CA 1.544 63.622 62.100 -0.036 0.000 1.141 262 T CB -0.382 68.476 68.868 -0.017 0.000 0.868 262 T HN 0.269 nan 8.240 nan 0.000 0.444 263 L N 1.612 122.800 121.223 -0.058 0.000 2.017 263 L HA 0.050 4.390 4.340 0.000 0.000 0.208 263 L C 2.614 179.423 176.870 -0.102 0.000 1.073 263 L CA 1.951 56.742 54.840 -0.082 0.000 0.745 263 L CB -1.097 40.922 42.059 -0.066 0.000 0.894 263 L HN 0.227 nan 8.230 nan 0.000 0.432 264 A N -0.558 122.210 122.820 -0.087 0.000 1.902 264 A HA -0.214 4.106 4.320 0.000 0.000 0.217 264 A C 2.406 179.884 177.584 -0.177 0.000 1.181 264 A CA 1.768 53.746 52.037 -0.099 0.000 0.623 264 A CB -0.519 18.447 19.000 -0.057 0.000 0.818 264 A HN 0.510 nan 8.150 nan 0.000 0.443 265 R N -0.494 119.864 120.500 -0.236 0.000 2.073 265 R HA -0.068 4.272 4.340 0.000 0.000 0.234 265 R C 2.552 178.458 176.300 -0.658 0.000 1.134 265 R CA 1.236 57.044 56.100 -0.487 0.000 0.952 265 R CB -0.538 29.508 30.300 -0.424 0.000 0.850 265 R HN 0.503 nan 8.270 nan 0.000 0.433 266 A N 0.767 123.394 122.820 -0.321 0.000 1.873 266 A HA -0.168 4.152 4.320 0.000 0.000 0.218 266 A C 2.389 179.918 177.584 -0.091 0.000 1.193 266 A CA 1.797 53.748 52.037 -0.143 0.000 0.629 266 A CB -0.813 18.117 19.000 -0.116 0.000 0.826 266 A HN 0.139 nan 8.150 nan 0.000 0.447 267 V N -0.075 119.773 119.914 -0.110 0.000 2.343 267 V HA -0.196 3.924 4.120 0.000 0.000 0.247 267 V C 2.815 178.909 176.094 0.000 0.000 1.051 267 V CA 2.010 64.282 62.300 -0.046 0.000 1.036 267 V CB -1.490 30.292 31.823 -0.069 0.000 0.654 267 V HN 0.656 nan 8.190 nan 0.000 0.451 268 G N -1.204 107.539 108.800 -0.094 0.000 2.446 268 G HA2 -0.288 3.672 3.960 0.000 0.000 0.217 268 G HA3 -0.288 3.672 3.960 0.000 0.000 0.217 268 G C 1.396 176.314 174.900 0.030 0.000 1.168 268 G CA 1.152 46.204 45.100 -0.079 0.000 0.771 268 G HN 0.485 nan 8.290 nan 0.000 0.551 269 Y N 0.231 120.546 120.300 0.025 0.000 2.128 269 Y HA -0.130 4.420 4.550 0.000 0.000 0.284 269 Y C 2.539 178.467 175.900 0.047 0.000 1.154 269 Y CA 1.043 59.156 58.100 0.022 0.000 1.149 269 Y CB -1.334 37.131 38.460 0.008 0.000 0.976 269 Y HN 0.504 nan 8.280 nan 0.000 0.505 270 H N 0.207 119.371 119.070 0.156 0.000 2.357 270 H HA -0.104 4.452 4.556 0.000 0.000 0.301 270 H C 2.088 177.471 175.328 0.091 0.000 1.082 270 H CA 2.206 58.332 56.048 0.129 0.000 1.342 270 H CB -0.325 29.521 29.762 0.140 0.000 1.389 270 H HN 0.364 nan 8.280 nan 0.000 0.511 271 I N -1.494 119.210 120.570 0.223 0.000 2.676 271 I HA -0.031 4.140 4.170 0.000 0.000 0.259 271 I C 1.054 177.210 176.117 0.065 0.000 1.194 271 I CA 1.304 62.695 61.300 0.152 0.000 1.473 271 I CB -0.204 37.869 38.000 0.122 0.000 1.096 271 I HN 0.200 nan 8.210 nan 0.000 0.443 272 E N 1.418 121.653 120.200 0.058 0.000 2.502 272 E HA 0.078 4.428 4.350 0.000 0.000 0.194 272 E C -0.154 176.450 176.600 0.006 0.000 1.062 272 E CA -0.217 56.208 56.400 0.041 0.000 0.867 272 E CB 0.139 29.881 29.700 0.069 0.000 0.888 272 E HN 0.303 nan 8.360 nan 0.000 0.510 273 R N -0.179 120.287 120.500 -0.056 0.000 3.418 273 R HA -0.202 4.138 4.340 0.000 0.000 0.274 273 R C 0.395 176.610 176.300 -0.142 0.000 1.108 273 R CA 0.474 56.490 56.100 -0.139 0.000 0.741 273 R CB -2.114 28.138 30.300 -0.081 0.000 1.223 273 R HN 0.295 nan 8.270 nan 0.000 0.434 274 R N -0.575 119.870 120.500 -0.091 0.000 2.307 274 R HA 0.185 4.525 4.340 0.000 0.000 0.200 274 R C 0.522 176.813 176.300 -0.014 0.000 0.893 274 R CA 0.393 56.486 56.100 -0.011 0.000 1.042 274 R CB 0.874 31.185 30.300 0.020 0.000 1.059 274 R HN -0.072 nan 8.270 nan 0.000 0.530 275 V N 1.913 121.753 119.914 -0.123 0.000 2.427 275 V HA 0.353 4.473 4.120 0.000 0.000 0.286 275 V C -0.710 175.280 176.094 -0.174 0.000 1.034 275 V CA -0.422 61.881 62.300 0.004 0.000 0.893 275 V CB 1.208 33.136 31.823 0.174 0.000 0.982 275 V HN -0.058 nan 8.190 nan 0.000 0.452 276 F N 3.564 123.503 119.950 -0.017 0.000 2.546 276 F HA 0.618 5.146 4.527 0.000 0.000 0.320 276 F C -0.002 175.803 175.800 0.009 0.000 1.076 276 F CA -0.975 57.026 58.000 0.003 0.000 0.928 276 F CB 1.553 40.504 39.000 -0.081 0.000 1.189 276 F HN 0.193 nan 8.300 nan 0.000 0.465 277 L N 2.570 123.951 121.223 0.264 0.000 2.331 277 L HA 0.337 4.677 4.340 0.000 0.000 0.278 277 L C -0.307 176.735 176.870 0.288 0.000 1.106 277 L CA -0.265 54.703 54.840 0.213 0.000 0.824 277 L CB 0.628 42.771 42.059 0.139 0.000 1.142 277 L HN 0.564 nan 8.230 nan 0.000 0.443 278 N N 2.767 121.597 118.700 0.216 0.000 2.609 278 N HA 0.517 5.257 4.740 0.000 0.000 0.268 278 N C 0.007 175.645 175.510 0.213 0.000 1.106 278 N CA 0.516 53.746 53.050 0.300 0.000 0.823 278 N CB 1.228 39.806 38.487 0.151 0.000 1.263 278 N HN 0.834 nan 8.380 nan 0.000 0.533 279 A N 3.467 126.409 122.820 0.202 0.000 5.175 279 A HA -0.359 3.961 4.320 0.000 0.000 0.332 279 A C 0.903 178.561 177.584 0.123 0.000 1.800 279 A CA 1.820 53.942 52.037 0.142 0.000 0.707 279 A CB -1.593 17.482 19.000 0.124 0.000 1.405 279 A HN 0.871 nan 8.150 nan 0.000 0.388 280 N N 1.636 120.400 118.700 0.107 0.000 2.238 280 N HA 0.168 4.908 4.740 0.000 0.000 0.222 280 N C 0.320 175.892 175.510 0.103 0.000 1.133 280 N CA 0.702 53.811 53.050 0.098 0.000 0.854 280 N CB 0.072 38.605 38.487 0.076 0.000 1.041 280 N HN 1.009 nan 8.380 nan 0.000 0.510 281 R N -0.754 119.811 120.500 0.108 0.000 3.045 281 R HA 0.635 4.975 4.340 0.000 0.000 0.245 281 R C -0.828 175.531 176.300 0.098 0.000 1.333 281 R CA -0.720 55.435 56.100 0.092 0.000 1.036 281 R CB 0.126 30.461 30.300 0.059 0.000 1.340 281 R HN 0.005 nan 8.270 nan 0.000 0.488 282 T N -1.776 112.811 114.554 0.054 0.000 2.893 282 T HA 0.563 4.913 4.350 0.000 0.000 0.291 282 T C -0.541 174.096 174.700 -0.106 0.000 1.028 282 T CA -0.787 61.332 62.100 0.032 0.000 0.995 282 T CB 1.858 70.784 68.868 0.097 0.000 1.051 282 T HN 0.267 nan 8.240 nan 0.000 0.470 283 V N 2.510 122.295 119.914 -0.215 0.000 2.435 283 V HA 0.550 4.670 4.120 0.000 0.000 0.290 283 V C -0.339 175.652 176.094 -0.171 0.000 1.030 283 V CA -0.714 61.369 62.300 -0.362 0.000 0.881 283 V CB 1.699 33.048 31.823 -0.791 0.000 0.983 283 V HN 0.881 nan 8.190 nan 0.000 0.445 284 V N 6.803 126.577 119.914 -0.232 0.000 2.304 284 V HA 0.424 4.544 4.120 0.000 0.000 0.278 284 V C 0.076 176.031 176.094 -0.233 0.000 1.018 284 V CA -0.304 61.861 62.300 -0.226 0.000 0.814 284 V CB 1.010 32.564 31.823 -0.447 0.000 1.021 284 V HN 0.624 nan 8.190 nan 0.000 0.440 285 L N 0.000 121.175 121.223 -0.080 0.000 2.949 285 L HA 0.000 4.340 4.340 0.000 0.000 0.249 285 L CA 0.000 54.780 54.840 -0.100 0.000 0.813 285 L CB 0.000 42.078 42.059 0.032 0.000 0.961 285 L HN 0.000 nan 8.230 nan 0.000 0.502