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 2rhb_1_E DATA FIRST_RESID -1 DATA SEQUENCE HMSLENVAYN VVNKGHFDGH AGEAPVSIIN NAVYTKVDGI DVEIFENKTT DATA SEQUENCE LPVNVAFELW AKRNIKPVPE IKILNNLGVD IAANTVIWDY KREAPAHVST DATA SEQUENCE IGVCTMTDIA KKPTESACSS LTVLFDGRVE GQVDLFRNAR NGVLITEGSV DATA SEQUENCE KGLTPSKGPA QASVNGVTLI GESVKTQFNY FKKVDGIIQQ LPETYFTQSR DATA SEQUENCE DLEDFKPRSQ METDFLELAM DEFIQRYKLE GYAFEAIVYG DFSHGQLGGL DATA SEQUENCE HLMIGLAKRS QDSPLKLEDF IPMDSTVKNY FITDAQTGSS KCVCSVIDLL DATA SEQUENCE LDDFVEIIKS QDLSVISKVV KVTIDYAEIS FMLWCKDGHV ETFYPK 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 -1 H HA 0.000 nan 4.556 nan 0.000 0.296 -1 H C 0.000 175.342 175.328 0.023 0.000 0.993 -1 H CA 0.000 56.054 56.048 0.010 0.000 1.023 -1 H CB 0.000 29.766 29.762 0.007 0.000 1.292 0 M N 2.469 122.182 119.600 0.188 0.000 2.200 0 M HA 0.415 4.895 4.480 -0.000 0.000 0.355 0 M C -0.791 175.546 176.300 0.063 0.000 1.283 0 M CA 0.300 55.656 55.300 0.093 0.000 1.124 0 M CB 0.401 33.011 32.600 0.018 0.000 1.625 0 M HN 0.482 nan 8.290 nan 0.000 0.463 1 S N 3.411 119.148 115.700 0.063 0.000 2.588 1 S HA 0.397 4.867 4.470 -0.000 0.000 0.269 1 S C 0.073 174.725 174.600 0.085 0.000 1.157 1 S CA -0.983 57.256 58.200 0.064 0.000 0.824 1 S CB 0.672 63.912 63.200 0.066 0.000 1.126 1 S HN 0.799 nan 8.310 nan 0.000 0.464 2 L N 1.316 122.604 121.223 0.107 0.000 2.012 2 L HA 0.026 4.366 4.340 -0.000 0.000 0.210 2 L C 2.275 179.279 176.870 0.223 0.000 1.073 2 L CA 2.218 57.165 54.840 0.179 0.000 0.748 2 L CB -0.809 41.354 42.059 0.173 0.000 0.891 2 L HN 0.904 nan 8.230 nan 0.000 0.431 3 E N -0.400 119.901 120.200 0.168 0.000 2.204 3 E HA -0.224 4.126 4.350 -0.000 0.000 0.195 3 E C 1.940 178.654 176.600 0.190 0.000 0.990 3 E CA 1.272 57.774 56.400 0.170 0.000 0.821 3 E CB -0.292 29.475 29.700 0.113 0.000 0.750 3 E HN 0.592 nan 8.360 nan 0.000 0.477 4 N N -0.548 118.250 118.700 0.163 0.000 2.173 4 N HA -0.108 4.632 4.740 -0.000 0.000 0.184 4 N C 1.509 177.183 175.510 0.274 0.000 1.025 4 N CA 1.010 54.170 53.050 0.184 0.000 0.852 4 N CB -0.020 38.560 38.487 0.154 0.000 0.998 4 N HN -0.026 nan 8.380 nan 0.000 0.427 5 V N 1.051 121.102 119.914 0.229 0.000 2.282 5 V HA -0.267 3.853 4.120 -0.000 0.000 0.249 5 V C 2.418 178.590 176.094 0.131 0.000 1.057 5 V CA 1.995 64.379 62.300 0.140 0.000 1.032 5 V CB -1.302 30.413 31.823 -0.180 0.000 0.645 5 V HN 0.486 nan 8.190 nan 0.000 0.447 6 A N -0.736 122.277 122.820 0.322 0.000 1.873 6 A HA -0.325 3.995 4.320 -0.000 0.000 0.218 6 A C 2.176 179.923 177.584 0.271 0.000 1.193 6 A CA 2.395 54.694 52.037 0.436 0.000 0.629 6 A CB -0.951 18.296 19.000 0.413 0.000 0.826 6 A HN 0.681 nan 8.150 nan 0.000 0.447 7 Y N 1.426 121.800 120.300 0.125 0.000 2.151 7 Y HA -0.275 4.275 4.550 0.000 0.000 0.284 7 Y C 2.337 178.239 175.900 0.003 0.000 1.166 7 Y CA 2.213 60.350 58.100 0.060 0.000 1.163 7 Y CB -0.320 38.169 38.460 0.047 0.000 0.974 7 Y HN 0.363 nan 8.280 nan 0.000 0.511 8 N N -0.118 118.652 118.700 0.116 0.000 2.084 8 N HA -0.192 4.548 4.740 -0.000 0.000 0.190 8 N C 1.925 177.339 175.510 -0.160 0.000 1.030 8 N CA 1.922 54.912 53.050 -0.100 0.000 0.849 8 N CB -0.461 37.936 38.487 -0.149 0.000 1.012 8 N HN 0.314 nan 8.380 nan 0.000 0.423 9 V N 1.708 121.590 119.914 -0.052 0.000 2.295 9 V HA -0.177 3.943 4.120 -0.000 0.000 0.246 9 V C 2.514 178.609 176.094 0.001 0.000 1.049 9 V CA 1.712 64.010 62.300 -0.004 0.000 1.024 9 V CB -0.709 31.222 31.823 0.179 0.000 0.648 9 V HN 0.278 nan 8.190 nan 0.000 0.447 10 V N -1.637 118.272 119.914 -0.009 0.000 3.141 10 V HA 0.008 4.128 4.120 -0.000 0.000 0.265 10 V C 1.586 177.593 176.094 -0.144 0.000 1.126 10 V CA 1.953 64.230 62.300 -0.040 0.000 1.141 10 V CB -0.646 31.169 31.823 -0.015 0.000 0.743 10 V HN 0.559 nan 8.190 nan 0.000 0.492 11 N N 0.064 118.610 118.700 -0.257 0.000 2.445 11 N HA 0.181 4.921 4.740 -0.000 0.000 0.204 11 N C 1.274 176.629 175.510 -0.259 0.000 1.098 11 N CA 0.344 53.199 53.050 -0.325 0.000 0.859 11 N CB 0.404 38.525 38.487 -0.610 0.000 1.249 11 N HN 0.400 nan 8.380 nan 0.000 0.462 12 K N -0.146 120.109 120.400 -0.242 0.000 2.402 12 K HA 0.314 4.634 4.320 -0.000 0.000 0.204 12 K C 0.801 177.374 176.600 -0.044 0.000 1.056 12 K CA 0.376 56.549 56.287 -0.190 0.000 1.069 12 K CB 1.652 33.968 32.500 -0.307 0.000 0.888 12 K HN 0.200 nan 8.250 nan 0.000 0.546 13 G N 2.288 111.061 108.800 -0.044 0.000 2.253 13 G HA2 -0.333 3.627 3.960 -0.000 0.000 0.251 13 G HA3 -0.333 3.627 3.960 -0.000 0.000 0.251 13 G C 0.147 175.055 174.900 0.013 0.000 0.998 13 G CA 1.172 46.282 45.100 0.018 0.000 0.621 13 G HN 0.643 nan 8.290 nan 0.000 0.524 14 H N -3.005 115.935 119.070 -0.218 0.000 3.054 14 H HA 0.673 5.229 4.556 0.000 0.000 0.271 14 H C -0.752 174.453 175.328 -0.205 0.000 1.551 14 H CA -1.008 54.849 56.048 -0.319 0.000 1.196 14 H CB 0.495 30.072 29.762 -0.309 0.000 1.867 14 H HN 0.453 nan 8.280 nan 0.000 0.637 15 F N 1.398 120.990 119.950 -0.596 0.000 2.427 15 F HA 0.240 4.767 4.527 -0.000 0.000 0.352 15 F C 0.235 175.634 175.800 -0.668 0.000 1.100 15 F CA 0.088 57.776 58.000 -0.521 0.000 1.191 15 F CB 1.229 40.024 39.000 -0.342 0.000 1.128 15 F HN 0.725 nan 8.300 nan 0.000 0.533 16 D N 2.535 122.223 120.400 -1.186 0.000 2.473 16 D HA 0.161 4.801 4.640 -0.000 0.000 0.242 16 D C 1.156 177.071 176.300 -0.641 0.000 1.106 16 D CA 1.029 54.610 54.000 -0.698 0.000 0.854 16 D CB 0.582 41.173 40.800 -0.348 0.000 1.192 16 D HN 0.808 nan 8.370 nan 0.000 0.503 17 G N 0.857 108.935 108.800 -1.204 0.000 2.140 17 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.211 17 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.211 17 G C -0.070 174.623 174.900 -0.346 0.000 1.013 17 G CA -0.199 44.526 45.100 -0.625 0.000 0.705 17 G HN 0.427 nan 8.290 nan 0.000 0.508 18 H N 0.234 119.102 119.070 -0.336 0.000 2.525 18 H HA 0.569 5.125 4.556 -0.000 0.000 0.339 18 H C 0.831 176.094 175.328 -0.107 0.000 1.109 18 H CA 0.323 56.298 56.048 -0.122 0.000 1.352 18 H CB 1.718 31.486 29.762 0.009 0.000 1.461 18 H HN 0.533 nan 8.280 nan 0.000 0.533 19 A N 2.258 125.047 122.820 -0.052 0.000 2.440 19 A HA 0.530 4.850 4.320 -0.000 0.000 0.251 19 A C 0.671 177.983 177.584 -0.453 0.000 1.089 19 A CA 0.603 52.541 52.037 -0.166 0.000 0.779 19 A CB 0.181 19.105 19.000 -0.128 0.000 1.022 19 A HN 0.901 nan 8.150 nan 0.000 0.492 20 G N 0.993 109.430 108.800 -0.605 0.000 2.347 20 G HA2 0.443 4.403 3.960 -0.000 0.000 0.321 20 G HA3 0.443 4.403 3.960 -0.000 0.000 0.321 20 G C -1.563 172.927 174.900 -0.683 0.000 1.412 20 G CA -0.816 43.637 45.100 -1.078 0.000 0.990 20 G HN 0.811 nan 8.290 nan 0.000 0.637 21 E N -1.001 118.989 120.200 -0.351 0.000 2.317 21 E HA 0.796 5.146 4.350 -0.000 0.000 0.270 21 E C -0.167 176.557 176.600 0.206 0.000 0.885 21 E CA -0.008 56.395 56.400 0.004 0.000 0.760 21 E CB 2.183 31.882 29.700 -0.001 0.000 1.227 21 E HN 1.291 nan 8.360 nan 0.000 0.434 22 A N 2.956 125.916 122.820 0.233 0.000 2.356 22 A HA 0.687 5.007 4.320 -0.000 0.000 0.310 22 A C -2.510 175.164 177.584 0.150 0.000 1.075 22 A CA -1.753 50.411 52.037 0.212 0.000 0.746 22 A CB 0.839 19.976 19.000 0.229 0.000 1.221 22 A HN 0.422 nan 8.150 nan 0.000 0.443 23 P HA 0.260 nan 4.420 nan 0.000 0.267 23 P C -0.628 176.730 177.300 0.096 0.000 1.205 23 P CA 0.295 63.449 63.100 0.091 0.000 0.765 23 P CB 0.953 32.697 31.700 0.073 0.000 0.828 24 V N 3.203 123.170 119.914 0.088 0.000 2.789 24 V HA 0.331 4.451 4.120 -0.000 0.000 0.311 24 V C -0.111 176.025 176.094 0.069 0.000 1.073 24 V CA -0.402 61.949 62.300 0.086 0.000 0.921 24 V CB 2.483 34.361 31.823 0.092 0.000 1.009 24 V HN 0.479 nan 8.190 nan 0.000 0.426 25 S N 4.603 120.353 115.700 0.083 0.000 2.498 25 S HA 0.682 5.152 4.470 -0.000 0.000 0.317 25 S C -0.618 174.039 174.600 0.096 0.000 1.090 25 S CA -0.314 57.924 58.200 0.063 0.000 1.089 25 S CB 1.181 64.391 63.200 0.016 0.000 0.997 25 S HN 0.480 nan 8.310 nan 0.000 0.470 26 I N 3.962 124.568 120.570 0.059 0.000 2.315 26 I HA 0.575 4.745 4.170 -0.000 0.000 0.291 26 I C -0.200 175.948 176.117 0.052 0.000 1.006 26 I CA -0.039 61.300 61.300 0.065 0.000 1.265 26 I CB 0.832 38.860 38.000 0.046 0.000 1.387 26 I HN 0.576 nan 8.210 nan 0.000 0.475 27 I N 5.882 126.501 120.570 0.082 0.000 2.800 27 I HA 0.250 4.420 4.170 -0.000 0.000 0.294 27 I C -0.958 175.206 176.117 0.078 0.000 1.538 27 I CA -0.437 60.887 61.300 0.040 0.000 1.010 27 I CB 1.566 39.538 38.000 -0.046 0.000 1.381 27 I HN 0.667 nan 8.210 nan 0.000 0.462 28 N N 4.605 123.326 118.700 0.036 0.000 2.721 28 N HA -0.236 4.504 4.740 -0.000 0.000 0.249 28 N C 0.143 175.666 175.510 0.021 0.000 1.072 28 N CA 1.410 54.479 53.050 0.031 0.000 0.710 28 N CB -1.405 37.108 38.487 0.042 0.000 0.993 28 N HN 0.803 nan 8.380 nan 0.000 0.547 29 N N -1.668 117.042 118.700 0.016 0.000 2.740 29 N HA -0.220 4.520 4.740 -0.000 0.000 0.248 29 N C -0.590 174.886 175.510 -0.056 0.000 1.062 29 N CA 1.297 54.343 53.050 -0.007 0.000 0.704 29 N CB -1.068 37.404 38.487 -0.025 0.000 0.968 29 N HN 0.822 nan 8.380 nan 0.000 0.547 30 A N -1.526 121.283 122.820 -0.017 0.000 2.587 30 A HA 0.765 5.085 4.320 -0.000 0.000 0.293 30 A C -0.728 176.825 177.584 -0.052 0.000 1.087 30 A CA -0.409 51.565 52.037 -0.106 0.000 0.692 30 A CB 1.833 20.756 19.000 -0.128 0.000 1.291 30 A HN 0.165 nan 8.150 nan 0.000 0.407 31 V N 0.948 120.731 119.914 -0.219 0.000 2.513 31 V HA 0.565 4.685 4.120 -0.000 0.000 0.299 31 V C -1.153 174.749 176.094 -0.320 0.000 1.035 31 V CA -0.296 61.856 62.300 -0.247 0.000 0.889 31 V CB 0.994 32.425 31.823 -0.653 0.000 0.988 31 V HN 0.775 nan 8.190 nan 0.000 0.440 32 Y N 1.378 121.614 120.300 -0.107 0.000 2.524 32 Y HA 0.676 5.226 4.550 -0.000 0.000 0.344 32 Y C 0.389 176.276 175.900 -0.022 0.000 1.012 32 Y CA -0.605 57.464 58.100 -0.051 0.000 1.068 32 Y CB 2.497 40.936 38.460 -0.035 0.000 1.249 32 Y HN 0.567 nan 8.280 nan 0.000 0.468 33 T N 1.662 116.309 114.554 0.155 0.000 2.893 33 T HA 0.397 4.747 4.350 -0.000 0.000 0.291 33 T C -1.337 173.429 174.700 0.111 0.000 1.028 33 T CA -0.910 61.262 62.100 0.120 0.000 0.995 33 T CB 0.960 69.891 68.868 0.105 0.000 1.051 33 T HN 0.477 nan 8.240 nan 0.000 0.470 34 K N 3.225 123.678 120.400 0.088 0.000 2.284 34 K HA 0.546 4.866 4.320 -0.000 0.000 0.287 34 K C -1.251 175.384 176.600 0.059 0.000 1.081 34 K CA -0.330 55.997 56.287 0.068 0.000 0.910 34 K CB 0.268 32.800 32.500 0.054 0.000 1.088 34 K HN 0.362 nan 8.250 nan 0.000 0.478 35 V N 5.185 125.131 119.914 0.053 0.000 2.349 35 V HA 0.184 4.304 4.120 -0.000 0.000 0.284 35 V C -0.832 175.282 176.094 0.034 0.000 1.014 35 V CA -0.908 61.417 62.300 0.042 0.000 0.826 35 V CB 1.240 33.086 31.823 0.039 0.000 1.009 35 V HN 0.927 nan 8.190 nan 0.000 0.431 36 D N 4.852 125.269 120.400 0.029 0.000 3.038 36 D HA -0.178 4.462 4.640 -0.000 0.000 0.229 36 D C 1.355 177.668 176.300 0.022 0.000 1.182 36 D CA 1.685 55.699 54.000 0.023 0.000 0.852 36 D CB -0.748 40.064 40.800 0.020 0.000 0.932 36 D HN 1.309 nan 8.370 nan 0.000 0.406 37 G N -0.108 108.705 108.800 0.022 0.000 2.302 37 G HA2 -0.339 3.621 3.960 -0.000 0.000 0.263 37 G HA3 -0.339 3.621 3.960 -0.000 0.000 0.263 37 G C 0.582 175.492 174.900 0.017 0.000 0.995 37 G CA 0.884 45.994 45.100 0.017 0.000 0.622 37 G HN 0.845 nan 8.290 nan 0.000 0.538 38 I N -2.524 118.060 120.570 0.024 0.000 2.740 38 I HA 0.750 4.920 4.170 -0.000 0.000 0.303 38 I C -1.170 174.974 176.117 0.046 0.000 1.044 38 I CA -1.477 59.839 61.300 0.026 0.000 1.064 38 I CB 1.942 39.958 38.000 0.026 0.000 1.249 38 I HN -0.191 nan 8.210 nan 0.000 0.433 39 D N 4.021 124.452 120.400 0.052 0.000 2.249 39 D HA 0.343 4.983 4.640 -0.000 0.000 0.246 39 D C -0.692 175.722 176.300 0.191 0.000 1.114 39 D CA -0.068 54.002 54.000 0.115 0.000 0.854 39 D CB 2.507 43.337 40.800 0.051 0.000 1.132 39 D HN 0.397 nan 8.370 nan 0.000 0.461 40 V N 2.464 122.493 119.914 0.191 0.000 2.409 40 V HA 0.157 4.277 4.120 -0.000 0.000 0.291 40 V C -0.065 176.061 176.094 0.054 0.000 1.020 40 V CA -0.788 61.594 62.300 0.137 0.000 0.848 40 V CB 1.639 33.504 31.823 0.071 0.000 0.990 40 V HN 0.469 nan 8.190 nan 0.000 0.430 41 E N 4.847 124.978 120.200 -0.116 0.000 2.415 41 E HA 0.132 4.482 4.350 -0.000 0.000 0.263 41 E C 0.722 177.163 176.600 -0.265 0.000 0.995 41 E CA 0.336 56.394 56.400 -0.569 0.000 0.915 41 E CB 0.772 30.072 29.700 -0.667 0.000 0.951 41 E HN 0.821 nan 8.360 nan 0.000 0.449 42 I N 1.834 122.261 120.570 -0.239 0.000 4.327 42 I HA 0.398 4.568 4.170 -0.000 0.000 0.331 42 I C -0.386 175.745 176.117 0.022 0.000 1.348 42 I CA -0.427 60.861 61.300 -0.020 0.000 1.152 42 I CB 0.562 38.633 38.000 0.118 0.000 1.151 42 I HN 0.240 nan 8.210 nan 0.000 0.410 43 F N 1.657 121.383 119.950 -0.374 0.000 2.665 43 F HA 0.554 5.081 4.527 -0.000 0.000 0.308 43 F C -1.665 173.890 175.800 -0.409 0.000 1.112 43 F CA -0.728 56.985 58.000 -0.478 0.000 0.972 43 F CB 1.783 40.540 39.000 -0.405 0.000 1.295 43 F HN -0.000 nan 8.300 nan 0.000 0.440 44 E N 4.380 123.802 120.200 -1.296 0.000 2.265 44 E HA 0.202 4.552 4.350 -0.000 0.000 0.262 44 E C -1.494 174.404 176.600 -1.169 0.000 0.889 44 E CA -0.649 55.186 56.400 -0.943 0.000 0.789 44 E CB 1.352 30.740 29.700 -0.520 0.000 1.221 44 E HN 0.790 nan 8.360 nan 0.000 0.414 45 N N 3.912 122.144 118.700 -0.781 0.000 2.442 45 N HA 0.033 4.773 4.740 -0.000 0.000 0.265 45 N C 0.173 175.556 175.510 -0.212 0.000 1.138 45 N CA -0.026 52.772 53.050 -0.419 0.000 0.956 45 N CB 0.446 38.891 38.487 -0.069 0.000 1.067 45 N HN 0.300 nan 8.380 nan 0.000 0.474 46 K N 1.781 122.108 120.400 -0.122 0.000 2.413 46 K HA 0.071 4.391 4.320 -0.000 0.000 0.204 46 K C 0.509 177.094 176.600 -0.024 0.000 1.041 46 K CA -0.003 56.242 56.287 -0.070 0.000 1.082 46 K CB 0.592 33.050 32.500 -0.069 0.000 0.871 46 K HN 0.645 nan 8.250 nan 0.000 0.535 47 T N -1.481 113.089 114.554 0.026 0.000 2.910 47 T HA 0.194 4.544 4.350 -0.000 0.000 0.279 47 T C 1.127 175.845 174.700 0.029 0.000 0.989 47 T CA -0.384 61.734 62.100 0.029 0.000 0.968 47 T CB 1.457 70.382 68.868 0.095 0.000 1.135 47 T HN 0.059 nan 8.240 nan 0.000 0.562 48 T N -0.767 113.801 114.554 0.023 0.000 3.163 48 T HA 0.375 4.725 4.350 -0.000 0.000 0.252 48 T C 0.394 175.120 174.700 0.043 0.000 1.056 48 T CA -0.452 61.663 62.100 0.024 0.000 0.947 48 T CB -0.756 68.118 68.868 0.009 0.000 1.016 48 T HN 0.458 nan 8.240 nan 0.000 0.554 49 L N 1.797 123.064 121.223 0.072 0.000 2.343 49 L HA 0.496 4.836 4.340 -0.000 0.000 0.275 49 L C -2.183 174.748 176.870 0.103 0.000 1.056 49 L CA -2.974 51.919 54.840 0.088 0.000 0.804 49 L CB 0.717 42.845 42.059 0.116 0.000 1.203 49 L HN -0.128 nan 8.230 nan 0.000 0.440 50 P HA -0.143 nan 4.420 nan 0.000 0.261 50 P C 0.920 178.304 177.300 0.141 0.000 1.158 50 P CA 0.399 63.556 63.100 0.095 0.000 0.758 50 P CB 0.600 32.348 31.700 0.081 0.000 0.763 51 V N 4.000 123.998 119.914 0.140 0.000 2.317 51 V HA -0.329 3.791 4.120 -0.000 0.000 0.251 51 V C 2.173 178.423 176.094 0.260 0.000 1.065 51 V CA 2.698 65.119 62.300 0.201 0.000 1.049 51 V CB -0.901 30.997 31.823 0.126 0.000 0.651 51 V HN 0.706 nan 8.190 nan 0.000 0.450 52 N N -0.248 118.563 118.700 0.186 0.000 2.244 52 N HA -0.119 4.621 4.740 -0.000 0.000 0.183 52 N C 1.687 177.322 175.510 0.208 0.000 1.016 52 N CA 1.983 55.157 53.050 0.207 0.000 0.866 52 N CB -0.461 38.114 38.487 0.146 0.000 0.980 52 N HN 0.464 nan 8.380 nan 0.000 0.430 53 V N 1.612 121.624 119.914 0.163 0.000 2.379 53 V HA -0.039 4.081 4.120 -0.000 0.000 0.245 53 V C 2.926 179.111 176.094 0.152 0.000 1.044 53 V CA 1.557 63.931 62.300 0.124 0.000 1.036 53 V CB -1.031 30.852 31.823 0.100 0.000 0.664 53 V HN 0.464 nan 8.190 nan 0.000 0.453 54 A N -0.333 122.631 122.820 0.238 0.000 1.940 54 A HA -0.259 4.061 4.320 -0.000 0.000 0.219 54 A C 2.106 179.773 177.584 0.138 0.000 1.176 54 A CA 2.042 54.284 52.037 0.341 0.000 0.631 54 A CB -0.701 18.622 19.000 0.537 0.000 0.814 54 A HN 0.493 nan 8.150 nan 0.000 0.446 55 F N 0.584 120.411 119.950 -0.204 0.000 2.075 55 F HA -0.121 4.405 4.527 -0.000 0.000 0.297 55 F C 2.181 177.830 175.800 -0.251 0.000 1.113 55 F CA 1.945 59.627 58.000 -0.529 0.000 1.218 55 F CB -0.663 38.178 39.000 -0.264 0.000 0.984 55 F HN 0.434 nan 8.300 nan 0.000 0.472 56 E N 0.047 120.143 120.200 -0.175 0.000 2.097 56 E HA -0.229 4.121 4.350 -0.000 0.000 0.196 56 E C 2.274 178.697 176.600 -0.295 0.000 1.000 56 E CA 1.793 58.018 56.400 -0.291 0.000 0.804 56 E CB -0.247 29.358 29.700 -0.158 0.000 0.740 56 E HN 0.492 nan 8.360 nan 0.000 0.454 57 L N -0.828 120.316 121.223 -0.133 0.000 2.068 57 L HA -0.094 4.246 4.340 -0.000 0.000 0.204 57 L C 2.396 179.174 176.870 -0.153 0.000 1.076 57 L CA 1.004 55.818 54.840 -0.043 0.000 0.753 57 L CB -0.753 41.411 42.059 0.175 0.000 0.910 57 L HN 0.376 nan 8.230 nan 0.000 0.439 58 W N 1.632 122.608 121.300 -0.540 0.000 2.335 58 W HA -0.264 4.396 4.660 -0.000 0.000 0.311 58 W C 2.500 178.584 176.519 -0.724 0.000 1.213 58 W CA 1.944 58.619 57.345 -1.117 0.000 1.274 58 W CB -0.220 28.505 29.460 -1.224 0.000 1.148 58 W HN 0.106 nan 8.180 nan 0.000 0.498 59 A N 0.337 122.679 122.820 -0.795 0.000 1.972 59 A HA -0.166 4.154 4.320 -0.000 0.000 0.219 59 A C 1.798 179.111 177.584 -0.450 0.000 1.169 59 A CA 1.672 53.220 52.037 -0.815 0.000 0.635 59 A CB -0.655 17.947 19.000 -0.664 0.000 0.810 59 A HN 0.374 nan 8.150 nan 0.000 0.446 60 K N 0.132 120.317 120.400 -0.357 0.000 2.627 60 K HA 0.140 4.460 4.320 -0.000 0.000 0.212 60 K C 0.076 176.608 176.600 -0.114 0.000 1.041 60 K CA -0.328 55.857 56.287 -0.171 0.000 1.205 60 K CB 0.058 32.420 32.500 -0.229 0.000 0.936 60 K HN 0.366 nan 8.250 nan 0.000 0.489 61 R N 1.364 121.729 120.500 -0.225 0.000 2.678 61 R HA -0.062 4.278 4.340 -0.000 0.000 0.264 61 R C 0.279 176.573 176.300 -0.010 0.000 0.995 61 R CA 0.126 56.145 56.100 -0.136 0.000 1.098 61 R CB 0.167 30.287 30.300 -0.300 0.000 0.949 61 R HN 0.078 nan 8.270 nan 0.000 0.422 62 N N 3.288 122.026 118.700 0.063 0.000 2.415 62 N HA -0.005 4.735 4.740 -0.000 0.000 0.250 62 N C 0.790 176.328 175.510 0.047 0.000 1.127 62 N CA -0.044 53.044 53.050 0.063 0.000 0.945 62 N CB 0.452 38.993 38.487 0.089 0.000 1.196 62 N HN 0.517 nan 8.380 nan 0.000 0.499 63 I N -0.104 120.442 120.570 -0.039 0.000 3.444 63 I HA 0.110 4.280 4.170 -0.000 0.000 0.287 63 I C 0.437 176.528 176.117 -0.043 0.000 1.302 63 I CA 0.211 61.450 61.300 -0.101 0.000 1.368 63 I CB 0.010 37.809 38.000 -0.334 0.000 1.048 63 I HN 0.071 nan 8.210 nan 0.000 0.487 64 K N 1.799 122.203 120.400 0.006 0.000 2.107 64 K HA 0.386 4.706 4.320 -0.000 0.000 0.251 64 K C -2.316 174.333 176.600 0.081 0.000 1.012 64 K CA -1.801 54.509 56.287 0.039 0.000 0.920 64 K CB 0.113 32.646 32.500 0.055 0.000 1.033 64 K HN -0.087 nan 8.250 nan 0.000 0.478 65 P HA -0.040 nan 4.420 nan 0.000 0.266 65 P C -1.093 176.390 177.300 0.304 0.000 1.215 65 P CA -0.103 63.099 63.100 0.170 0.000 0.763 65 P CB 0.429 32.212 31.700 0.138 0.000 0.806 66 V N 2.158 122.227 119.914 0.258 0.000 2.864 66 V HA 0.676 4.796 4.120 -0.000 0.000 0.314 66 V C -2.665 173.609 176.094 0.299 0.000 1.073 66 V CA -3.451 58.982 62.300 0.220 0.000 0.956 66 V CB 1.615 33.524 31.823 0.143 0.000 1.023 66 V HN 0.203 nan 8.190 nan 0.000 0.435 67 P HA 0.124 nan 4.420 nan 0.000 0.266 67 P C -0.221 177.209 177.300 0.217 0.000 1.193 67 P CA 0.231 63.511 63.100 0.302 0.000 0.770 67 P CB 0.328 32.188 31.700 0.267 0.000 0.836 68 E N 1.153 121.467 120.200 0.190 0.000 2.383 68 E HA 0.033 4.383 4.350 -0.000 0.000 0.264 68 E C 1.229 177.906 176.600 0.128 0.000 1.050 68 E CA -0.366 56.117 56.400 0.137 0.000 0.896 68 E CB 0.409 30.171 29.700 0.103 0.000 0.982 68 E HN 0.305 nan 8.360 nan 0.000 0.424 69 I N 3.374 124.001 120.570 0.096 0.000 2.194 69 I HA -0.381 3.789 4.170 -0.000 0.000 0.246 69 I C 2.331 178.488 176.117 0.067 0.000 1.093 69 I CA 1.750 63.087 61.300 0.062 0.000 1.355 69 I CB -0.417 37.585 38.000 0.004 0.000 1.046 69 I HN 0.560 nan 8.210 nan 0.000 0.413 70 K N 0.569 121.008 120.400 0.065 0.000 2.074 70 K HA -0.204 4.116 4.320 -0.000 0.000 0.209 70 K C 1.956 178.617 176.600 0.102 0.000 1.048 70 K CA 1.642 57.969 56.287 0.067 0.000 0.926 70 K CB -0.661 31.874 32.500 0.059 0.000 0.713 70 K HN 0.213 nan 8.250 nan 0.000 0.444 71 I N 1.868 122.516 120.570 0.130 0.000 2.264 71 I HA -0.220 3.950 4.170 -0.000 0.000 0.248 71 I C 2.470 178.704 176.117 0.195 0.000 1.111 71 I CA 1.359 62.761 61.300 0.169 0.000 1.382 71 I CB -1.112 36.990 38.000 0.170 0.000 1.060 71 I HN 0.195 nan 8.210 nan 0.000 0.418 72 L N 0.369 121.705 121.223 0.188 0.000 2.044 72 L HA -0.149 4.191 4.340 -0.000 0.000 0.205 72 L C 2.312 179.276 176.870 0.158 0.000 1.075 72 L CA 1.102 56.059 54.840 0.195 0.000 0.747 72 L CB -0.814 41.372 42.059 0.212 0.000 0.903 72 L HN 0.196 nan 8.230 nan 0.000 0.435 73 N N 0.458 119.227 118.700 0.115 0.000 2.149 73 N HA -0.165 4.575 4.740 -0.000 0.000 0.188 73 N C 1.594 177.154 175.510 0.084 0.000 1.019 73 N CA 1.202 54.301 53.050 0.082 0.000 0.857 73 N CB -0.482 38.029 38.487 0.040 0.000 0.997 73 N HN 0.311 nan 8.380 nan 0.000 0.426 74 N N 0.061 118.822 118.700 0.100 0.000 2.331 74 N HA -0.016 4.724 4.740 -0.000 0.000 0.180 74 N C 1.094 176.677 175.510 0.122 0.000 1.019 74 N CA 0.294 53.407 53.050 0.106 0.000 0.881 74 N CB -0.153 38.407 38.487 0.122 0.000 0.972 74 N HN 0.114 nan 8.380 nan 0.000 0.435 75 L N -0.341 120.965 121.223 0.138 0.000 2.558 75 L HA 0.268 4.608 4.340 -0.000 0.000 0.225 75 L C 1.192 178.127 176.870 0.108 0.000 1.128 75 L CA 0.496 55.410 54.840 0.124 0.000 0.868 75 L CB -0.990 41.155 42.059 0.143 0.000 1.006 75 L HN 0.327 nan 8.230 nan 0.000 0.454 76 G N -0.632 108.230 108.800 0.104 0.000 2.136 76 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.242 76 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.242 76 G C 0.358 175.314 174.900 0.092 0.000 0.989 76 G CA 0.220 45.373 45.100 0.089 0.000 0.682 76 G HN 0.110 nan 8.290 nan 0.000 0.522 77 V N 1.119 121.103 119.914 0.116 0.000 2.493 77 V HA 0.153 4.273 4.120 -0.000 0.000 0.292 77 V C 1.134 177.287 176.094 0.098 0.000 1.016 77 V CA 0.969 63.321 62.300 0.088 0.000 1.097 77 V CB 1.115 33.006 31.823 0.113 0.000 0.947 77 V HN 0.375 nan 8.190 nan 0.000 0.479 78 D N 3.723 124.113 120.400 -0.017 0.000 2.380 78 D HA 0.294 4.934 4.640 -0.000 0.000 0.212 78 D C 0.316 176.516 176.300 -0.167 0.000 1.021 78 D CA 0.650 54.660 54.000 0.015 0.000 0.884 78 D CB 1.519 42.322 40.800 0.005 0.000 1.001 78 D HN 0.482 nan 8.370 nan 0.000 0.506 79 I N 0.204 120.500 120.570 -0.457 0.000 2.731 79 I HA 0.372 4.542 4.170 -0.000 0.000 0.289 79 I C -1.839 173.969 176.117 -0.514 0.000 1.399 79 I CA -0.667 60.328 61.300 -0.509 0.000 1.048 79 I CB 1.831 39.704 38.000 -0.212 0.000 1.345 79 I HN -0.178 nan 8.210 nan 0.000 0.425 80 A N 5.512 128.049 122.820 -0.472 0.000 2.340 80 A HA 0.817 5.137 4.320 -0.000 0.000 0.268 80 A C 0.055 177.480 177.584 -0.266 0.000 1.100 80 A CA -0.028 51.819 52.037 -0.316 0.000 0.803 80 A CB 0.921 19.825 19.000 -0.161 0.000 1.043 80 A HN 1.005 nan 8.150 nan 0.000 0.488 81 A N 2.334 124.957 122.820 -0.329 0.000 2.347 81 A HA 0.495 4.815 4.320 -0.000 0.000 0.287 81 A C 0.521 178.034 177.584 -0.117 0.000 1.199 81 A CA -0.213 51.672 52.037 -0.253 0.000 0.851 81 A CB -0.862 17.917 19.000 -0.369 0.000 1.118 81 A HN 1.291 nan 8.150 nan 0.000 0.525 82 N N -0.138 118.519 118.700 -0.072 0.000 2.725 82 N HA -0.157 4.583 4.740 -0.000 0.000 0.249 82 N C -0.153 175.344 175.510 -0.023 0.000 1.103 82 N CA 1.786 54.816 53.050 -0.034 0.000 0.707 82 N CB -1.370 37.111 38.487 -0.009 0.000 1.043 82 N HN 0.890 nan 8.380 nan 0.000 0.553 83 T N -1.915 112.622 114.554 -0.028 0.000 2.830 83 T HA 0.536 4.886 4.350 -0.000 0.000 0.322 83 T C -1.554 173.160 174.700 0.024 0.000 1.501 83 T CA -0.618 61.482 62.100 0.000 0.000 1.036 83 T CB 1.242 70.115 68.868 0.008 0.000 1.379 83 T HN -0.064 nan 8.240 nan 0.000 0.493 84 V N 4.379 124.329 119.914 0.060 0.000 2.394 84 V HA 0.513 4.633 4.120 -0.000 0.000 0.282 84 V C -0.020 176.182 176.094 0.179 0.000 1.031 84 V CA -0.942 61.438 62.300 0.132 0.000 0.881 84 V CB 1.330 33.248 31.823 0.158 0.000 0.982 84 V HN 0.677 nan 8.190 nan 0.000 0.451 85 I N 4.412 125.116 120.570 0.223 0.000 2.291 85 I HA 0.150 4.320 4.170 -0.000 0.000 0.292 85 I C 0.095 176.356 176.117 0.239 0.000 1.064 85 I CA -0.290 61.147 61.300 0.229 0.000 1.269 85 I CB 0.455 38.596 38.000 0.235 0.000 1.418 85 I HN 0.755 nan 8.210 nan 0.000 0.485 86 W N 6.637 127.970 121.300 0.055 0.000 2.311 86 W HA 0.089 4.749 4.660 0.000 0.000 0.310 86 W C 0.069 176.599 176.519 0.018 0.000 1.274 86 W CA -0.220 57.111 57.345 -0.025 0.000 1.215 86 W CB 1.116 30.464 29.460 -0.186 0.000 1.227 86 W HN 0.478 nan 8.180 nan 0.000 0.523 87 D N 5.604 125.733 120.400 -0.451 0.000 2.441 87 D HA -0.015 4.625 4.640 -0.000 0.000 0.221 87 D C 0.526 176.622 176.300 -0.341 0.000 1.156 87 D CA -0.160 53.670 54.000 -0.283 0.000 0.896 87 D CB 0.171 40.786 40.800 -0.309 0.000 1.028 87 D HN 0.355 nan 8.370 nan 0.000 0.509 88 Y N 2.564 122.865 120.300 0.003 0.000 2.421 88 Y HA -0.134 4.416 4.550 -0.000 0.000 0.292 88 Y C 2.296 178.242 175.900 0.076 0.000 1.136 88 Y CA 0.821 59.026 58.100 0.176 0.000 1.255 88 Y CB 0.126 38.740 38.460 0.258 0.000 0.991 88 Y HN 0.280 nan 8.280 nan 0.000 0.552 89 K N 0.549 121.039 120.400 0.149 0.000 2.057 89 K HA -0.073 4.247 4.320 -0.000 0.000 0.206 89 K C 1.744 178.349 176.600 0.008 0.000 1.050 89 K CA 1.405 57.737 56.287 0.075 0.000 0.935 89 K CB -0.030 32.495 32.500 0.041 0.000 0.715 89 K HN 0.135 nan 8.250 nan 0.000 0.439 90 R N 0.385 120.840 120.500 -0.076 0.000 2.300 90 R HA 0.066 4.406 4.340 -0.000 0.000 0.199 90 R C -0.377 175.837 176.300 -0.144 0.000 0.920 90 R CA 0.147 56.175 56.100 -0.120 0.000 1.046 90 R CB 0.315 30.509 30.300 -0.177 0.000 0.984 90 R HN 0.110 nan 8.270 nan 0.000 0.493 91 E N -0.147 119.975 120.200 -0.129 0.000 2.238 91 E HA -0.224 4.126 4.350 -0.000 0.000 0.219 91 E C -0.828 175.599 176.600 -0.289 0.000 1.275 91 E CA 1.208 57.589 56.400 -0.031 0.000 0.714 91 E CB -1.262 28.515 29.700 0.127 0.000 1.154 91 E HN 0.492 nan 8.360 nan 0.000 0.363 92 A N -0.143 122.120 122.820 -0.929 0.000 2.587 92 A HA 0.752 5.072 4.320 -0.000 0.000 0.293 92 A C -2.673 174.078 177.584 -1.389 0.000 1.087 92 A CA -1.352 50.101 52.037 -0.975 0.000 0.692 92 A CB 1.927 20.684 19.000 -0.404 0.000 1.291 92 A HN -0.065 nan 8.150 nan 0.000 0.407 93 P HA 0.291 nan 4.420 nan 0.000 0.272 93 P C 0.513 177.624 177.300 -0.315 0.000 1.230 93 P CA 0.406 63.267 63.100 -0.399 0.000 0.788 93 P CB 1.180 32.882 31.700 0.003 0.000 0.949 94 A N 1.486 124.146 122.820 -0.266 0.000 2.169 94 A HA 0.021 4.341 4.320 -0.000 0.000 0.212 94 A C 0.352 177.563 177.584 -0.621 0.000 1.153 94 A CA 1.001 52.776 52.037 -0.438 0.000 0.756 94 A CB -0.907 17.799 19.000 -0.490 0.000 0.813 94 A HN 0.698 nan 8.150 nan 0.000 0.471 95 H N -3.150 115.904 119.070 -0.028 0.000 2.768 95 H HA 0.407 4.963 4.556 -0.000 0.000 0.371 95 H C 1.010 176.332 175.328 -0.011 0.000 1.151 95 H CA -0.663 55.376 56.048 -0.015 0.000 1.165 95 H CB 1.970 31.727 29.762 -0.009 0.000 1.722 95 H HN -0.141 nan 8.280 nan 0.000 0.543 96 V N 0.592 120.574 119.914 0.114 0.000 2.255 96 V HA -0.185 3.935 4.120 -0.000 0.000 0.247 96 V C 0.771 176.901 176.094 0.061 0.000 1.051 96 V CA 1.713 64.049 62.300 0.061 0.000 1.018 96 V CB -0.412 31.438 31.823 0.045 0.000 0.641 96 V HN 0.592 nan 8.190 nan 0.000 0.445 97 S N -1.939 113.798 115.700 0.061 0.000 2.776 97 S HA 0.673 5.143 4.470 -0.000 0.000 0.306 97 S C -0.179 174.437 174.600 0.027 0.000 1.114 97 S CA -0.327 57.893 58.200 0.034 0.000 0.973 97 S CB 2.075 65.282 63.200 0.012 0.000 1.250 97 S HN 0.441 nan 8.310 nan 0.000 0.549 98 T N 0.604 115.158 114.554 0.000 0.000 2.853 98 T HA 0.588 4.938 4.350 -0.000 0.000 0.311 98 T C -1.760 172.920 174.700 -0.034 0.000 1.307 98 T CA -0.433 61.659 62.100 -0.013 0.000 1.019 98 T CB 0.748 69.617 68.868 0.002 0.000 1.264 98 T HN 0.442 nan 8.240 nan 0.000 0.497 99 I N 1.941 122.482 120.570 -0.048 0.000 2.439 99 I HA 0.481 4.651 4.170 -0.000 0.000 0.285 99 I C 1.006 177.098 176.117 -0.041 0.000 1.021 99 I CA -0.490 60.782 61.300 -0.048 0.000 1.091 99 I CB 1.756 39.717 38.000 -0.066 0.000 1.242 99 I HN 0.954 nan 8.210 nan 0.000 0.439 100 G N 4.060 112.838 108.800 -0.036 0.000 2.341 100 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.292 100 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.292 100 G C 0.378 175.249 174.900 -0.049 0.000 1.021 100 G CA 0.712 45.789 45.100 -0.037 0.000 0.905 100 G HN 0.495 nan 8.290 nan 0.000 0.508 101 V N -1.707 118.171 119.914 -0.059 0.000 2.996 101 V HA 0.375 4.495 4.120 -0.000 0.000 0.235 101 V C 1.242 177.263 176.094 -0.122 0.000 1.205 101 V CA 1.266 63.514 62.300 -0.087 0.000 1.225 101 V CB 1.287 33.070 31.823 -0.067 0.000 0.995 101 V HN 1.086 nan 8.190 nan 0.000 0.484 102 C N -0.071 119.177 119.300 -0.087 0.000 2.832 102 C HA 0.403 4.863 4.460 -0.000 0.000 0.383 102 C C 1.715 176.675 174.990 -0.050 0.000 1.046 102 C CA 0.259 59.225 59.018 -0.086 0.000 1.242 102 C CB 0.846 28.536 27.740 -0.082 0.000 1.693 102 C HN 0.532 nan 8.230 nan 0.000 0.497 103 T N 3.843 118.370 114.554 -0.045 0.000 2.737 103 T HA -0.205 4.145 4.350 -0.000 0.000 0.269 103 T C 1.491 176.184 174.700 -0.013 0.000 1.040 103 T CA 2.122 64.206 62.100 -0.026 0.000 1.142 103 T CB -0.241 68.614 68.868 -0.021 0.000 0.861 103 T HN 0.760 nan 8.240 nan 0.000 0.456 104 M N 1.706 121.301 119.600 -0.008 0.000 2.476 104 M HA 0.012 4.492 4.480 -0.000 0.000 0.262 104 M C 1.820 178.126 176.300 0.010 0.000 1.079 104 M CA 1.006 56.310 55.300 0.007 0.000 1.104 104 M CB -0.320 32.290 32.600 0.017 0.000 1.409 104 M HN 0.408 nan 8.290 nan 0.000 0.467 105 T N -5.257 109.299 114.554 0.004 0.000 2.986 105 T HA 0.217 4.567 4.350 -0.000 0.000 0.264 105 T C 0.379 175.080 174.700 0.001 0.000 0.964 105 T CA -0.565 61.542 62.100 0.010 0.000 0.895 105 T CB -0.099 68.782 68.868 0.023 0.000 1.163 105 T HN 0.017 nan 8.240 nan 0.000 0.517 106 D N 2.196 122.590 120.400 -0.010 0.000 2.506 106 D HA 0.138 4.778 4.640 -0.000 0.000 0.234 106 D C 1.301 177.594 176.300 -0.011 0.000 1.143 106 D CA 0.140 54.131 54.000 -0.016 0.000 0.871 106 D CB 1.046 41.832 40.800 -0.023 0.000 1.190 106 D HN 0.583 nan 8.370 nan 0.000 0.459 107 I N -1.112 119.449 120.570 -0.014 0.000 4.139 107 I HA 0.486 4.656 4.170 -0.000 0.000 0.335 107 I C 0.273 176.383 176.117 -0.012 0.000 1.327 107 I CA -0.176 61.118 61.300 -0.011 0.000 1.112 107 I CB 0.583 38.577 38.000 -0.009 0.000 1.058 107 I HN 0.208 nan 8.210 nan 0.000 0.396 108 A N 0.753 123.563 122.820 -0.016 0.000 2.605 108 A HA 0.485 4.805 4.320 -0.000 0.000 0.294 108 A C 0.000 177.574 177.584 -0.017 0.000 1.062 108 A CA -0.686 51.342 52.037 -0.014 0.000 0.682 108 A CB 1.157 20.151 19.000 -0.010 0.000 1.278 108 A HN 0.061 nan 8.150 nan 0.000 0.410 109 K N -0.017 120.373 120.400 -0.015 0.000 2.365 109 K HA 0.106 4.426 4.320 -0.000 0.000 0.197 109 K C -0.009 176.585 176.600 -0.011 0.000 1.042 109 K CA 0.956 57.231 56.287 -0.019 0.000 0.987 109 K CB 0.134 32.621 32.500 -0.022 0.000 0.779 109 K HN 0.542 nan 8.250 nan 0.000 0.484 110 K N -0.310 120.089 120.400 -0.001 0.000 2.508 110 K HA 0.193 4.513 4.320 -0.000 0.000 0.260 110 K C -2.500 174.116 176.600 0.026 0.000 0.949 110 K CA -1.843 54.453 56.287 0.015 0.000 0.834 110 K CB 2.246 34.757 32.500 0.018 0.000 1.365 110 K HN -0.340 nan 8.250 nan 0.000 0.437 111 P HA -0.067 nan 4.420 nan 0.000 0.245 111 P C 0.706 178.066 177.300 0.099 0.000 1.212 111 P CA 0.724 63.873 63.100 0.081 0.000 0.774 111 P CB 0.026 31.827 31.700 0.169 0.000 0.999 112 T N -4.296 110.301 114.554 0.071 0.000 3.088 112 T HA 0.051 4.401 4.350 -0.000 0.000 0.259 112 T C 0.727 175.441 174.700 0.023 0.000 1.122 112 T CA 0.080 62.206 62.100 0.044 0.000 1.095 112 T CB -0.555 68.328 68.868 0.025 0.000 0.930 112 T HN 0.149 nan 8.240 nan 0.000 0.508 113 E N 1.560 121.772 120.200 0.019 0.000 2.409 113 E HA 0.199 4.549 4.350 -0.000 0.000 0.257 113 E C 0.920 177.524 176.600 0.007 0.000 1.150 113 E CA -0.176 56.229 56.400 0.008 0.000 0.942 113 E CB 0.568 30.271 29.700 0.004 0.000 0.979 113 E HN 0.207 nan 8.360 nan 0.000 0.447 114 S N 1.222 116.923 115.700 0.002 0.000 2.383 114 S HA -0.234 4.236 4.470 -0.000 0.000 0.229 114 S C 1.930 176.531 174.600 0.001 0.000 1.030 114 S CA 1.126 59.326 58.200 0.001 0.000 1.002 114 S CB -0.248 62.951 63.200 -0.001 0.000 0.829 114 S HN 0.656 nan 8.310 nan 0.000 0.467 115 A N 0.615 123.435 122.820 0.000 0.000 1.986 115 A HA -0.187 4.133 4.320 -0.000 0.000 0.220 115 A C 2.305 179.888 177.584 -0.002 0.000 1.171 115 A CA 1.702 53.738 52.037 -0.002 0.000 0.640 115 A CB -1.229 17.769 19.000 -0.004 0.000 0.811 115 A HN 0.653 nan 8.150 nan 0.000 0.451 116 C N -0.042 119.258 119.300 0.000 0.000 2.468 116 C HA 0.013 4.473 4.460 -0.000 0.000 0.277 116 C C 3.164 178.159 174.990 0.008 0.000 1.400 116 C CA 0.712 59.729 59.018 -0.001 0.000 1.770 116 C CB -1.203 26.541 27.740 0.007 0.000 1.905 116 C HN 0.805 nan 8.230 nan 0.000 0.519 117 S N 2.032 117.738 115.700 0.010 0.000 2.419 117 S HA -0.155 4.315 4.470 -0.000 0.000 0.235 117 S C 1.583 176.188 174.600 0.008 0.000 1.019 117 S CA 1.718 59.925 58.200 0.011 0.000 0.982 117 S CB -0.692 62.510 63.200 0.004 0.000 0.789 117 S HN 0.755 nan 8.310 nan 0.000 0.490 118 S N 0.585 116.288 115.700 0.006 0.000 2.605 118 S HA 0.424 4.894 4.470 -0.000 0.000 0.217 118 S C 0.225 174.831 174.600 0.009 0.000 0.958 118 S CA -0.718 57.486 58.200 0.007 0.000 0.919 118 S CB -0.527 62.677 63.200 0.006 0.000 0.780 118 S HN 0.480 nan 8.310 nan 0.000 0.507 119 L N 1.427 122.654 121.223 0.007 0.000 2.346 119 L HA 0.469 4.809 4.340 -0.000 0.000 0.274 119 L C -0.441 176.433 176.870 0.007 0.000 1.007 119 L CA -0.812 54.028 54.840 0.001 0.000 0.818 119 L CB 1.831 43.879 42.059 -0.019 0.000 1.284 119 L HN -0.079 nan 8.230 nan 0.000 0.424 120 T N 2.418 116.979 114.554 0.012 0.000 2.775 120 T HA 0.221 4.571 4.350 -0.000 0.000 0.287 120 T C 0.112 174.793 174.700 -0.031 0.000 0.909 120 T CA -0.247 61.873 62.100 0.034 0.000 1.081 120 T CB 0.190 69.093 68.868 0.058 0.000 0.891 120 T HN 0.197 nan 8.240 nan 0.000 0.544 121 V N 5.791 125.678 119.914 -0.046 0.000 2.383 121 V HA 0.238 4.358 4.120 -0.000 0.000 0.275 121 V C 0.499 176.340 176.094 -0.421 0.000 1.036 121 V CA -1.001 61.122 62.300 -0.295 0.000 0.889 121 V CB 1.273 32.843 31.823 -0.422 0.000 0.985 121 V HN 0.671 nan 8.190 nan 0.000 0.459 122 L N 6.353 127.334 121.223 -0.404 0.000 2.410 122 L HA 0.421 4.761 4.340 -0.000 0.000 0.273 122 L C -0.925 175.662 176.870 -0.472 0.000 1.144 122 L CA 0.740 55.409 54.840 -0.285 0.000 0.863 122 L CB 0.250 42.193 42.059 -0.193 0.000 1.140 122 L HN 0.496 nan 8.230 nan 0.000 0.463 123 F N 3.313 123.233 119.950 -0.050 0.000 2.495 123 F HA 0.325 4.851 4.527 -0.000 0.000 0.327 123 F C 0.247 175.953 175.800 -0.156 0.000 1.103 123 F CA -0.792 57.168 58.000 -0.068 0.000 0.949 123 F CB 1.700 40.697 39.000 -0.004 0.000 1.142 123 F HN 0.400 nan 8.300 nan 0.000 0.457 124 D N 1.532 121.962 120.400 0.050 0.000 2.303 124 D HA 0.254 4.894 4.640 -0.000 0.000 0.236 124 D C 0.917 177.198 176.300 -0.032 0.000 1.068 124 D CA -0.234 53.730 54.000 -0.060 0.000 0.830 124 D CB 1.977 42.733 40.800 -0.073 0.000 1.109 124 D HN 0.733 nan 8.370 nan 0.000 0.496 125 G N 3.025 111.781 108.800 -0.074 0.000 2.776 125 G HA2 -0.157 3.803 3.960 -0.000 0.000 0.209 125 G HA3 -0.157 3.803 3.960 -0.000 0.000 0.209 125 G C 1.252 176.141 174.900 -0.018 0.000 1.145 125 G CA 0.120 45.187 45.100 -0.056 0.000 0.791 125 G HN 0.447 nan 8.290 nan 0.000 0.530 126 R N -0.851 119.645 120.500 -0.006 0.000 2.297 126 R HA 0.240 4.580 4.340 -0.000 0.000 0.197 126 R C 0.178 176.486 176.300 0.013 0.000 0.943 126 R CA -0.078 56.032 56.100 0.017 0.000 1.038 126 R CB 0.554 30.877 30.300 0.038 0.000 0.957 126 R HN 0.256 nan 8.270 nan 0.000 0.484 127 V N 0.962 120.881 119.914 0.009 0.000 2.628 127 V HA 0.207 4.327 4.120 -0.000 0.000 0.306 127 V C -0.832 175.270 176.094 0.014 0.000 1.045 127 V CA -1.034 61.276 62.300 0.016 0.000 0.905 127 V CB 1.917 33.754 31.823 0.022 0.000 0.997 127 V HN 0.058 nan 8.190 nan 0.000 0.436 128 E N 4.593 124.800 120.200 0.012 0.000 2.752 128 E HA 0.312 4.662 4.350 -0.000 0.000 0.241 128 E C 1.099 177.703 176.600 0.007 0.000 1.016 128 E CA 1.624 58.028 56.400 0.006 0.000 0.952 128 E CB -0.286 29.417 29.700 0.005 0.000 0.921 128 E HN 1.540 nan 8.360 nan 0.000 0.515 129 G N 4.068 112.865 108.800 -0.005 0.000 2.184 129 G HA2 -0.381 3.579 3.960 -0.000 0.000 0.264 129 G HA3 -0.381 3.579 3.960 -0.000 0.000 0.264 129 G C 0.906 175.798 174.900 -0.014 0.000 0.975 129 G CA 0.526 45.618 45.100 -0.014 0.000 0.642 129 G HN 0.594 nan 8.290 nan 0.000 0.536 130 Q N -0.466 119.342 119.800 0.013 0.000 2.369 130 Q HA 0.104 4.444 4.340 -0.000 0.000 0.206 130 Q C 2.699 178.658 176.000 -0.067 0.000 0.963 130 Q CA 1.281 57.117 55.803 0.054 0.000 0.894 130 Q CB 0.046 28.885 28.738 0.169 0.000 0.965 130 Q HN 0.598 nan 8.270 nan 0.000 0.475 131 V N 0.602 120.464 119.914 -0.087 0.000 2.358 131 V HA -0.226 3.894 4.120 -0.000 0.000 0.246 131 V C 1.670 177.689 176.094 -0.125 0.000 1.047 131 V CA 2.021 64.236 62.300 -0.142 0.000 1.035 131 V CB -0.439 31.300 31.823 -0.140 0.000 0.658 131 V HN 0.277 nan 8.190 nan 0.000 0.452 132 D N 0.102 120.438 120.400 -0.107 0.000 2.144 132 D HA -0.094 4.546 4.640 -0.000 0.000 0.200 132 D C 2.022 178.231 176.300 -0.151 0.000 0.978 132 D CA 1.035 54.973 54.000 -0.103 0.000 0.833 132 D CB -0.145 40.611 40.800 -0.073 0.000 0.961 132 D HN 0.354 nan 8.370 nan 0.000 0.470 133 L N -0.420 120.689 121.223 -0.190 0.000 2.191 133 L HA -0.100 4.240 4.340 -0.000 0.000 0.212 133 L C 2.085 178.609 176.870 -0.578 0.000 1.103 133 L CA 0.499 55.176 54.840 -0.271 0.000 0.769 133 L CB -0.429 41.547 42.059 -0.138 0.000 0.908 133 L HN 0.103 nan 8.230 nan 0.000 0.438 134 F N 0.954 120.352 119.950 -0.921 0.000 2.171 134 F HA -0.173 4.354 4.527 -0.000 0.000 0.300 134 F C 2.622 178.166 175.800 -0.427 0.000 1.090 134 F CA 1.379 58.819 58.000 -0.933 0.000 1.293 134 F CB -0.135 38.452 39.000 -0.689 0.000 1.013 134 F HN -0.125 nan 8.300 nan 0.000 0.486 135 R N 0.105 120.425 120.500 -0.300 0.000 2.120 135 R HA -0.107 4.233 4.340 -0.000 0.000 0.234 135 R C 1.146 177.286 176.300 -0.268 0.000 1.123 135 R CA 1.418 57.360 56.100 -0.264 0.000 0.975 135 R CB -0.501 29.720 30.300 -0.131 0.000 0.866 135 R HN 0.373 nan 8.270 nan 0.000 0.446 136 N N 0.228 118.785 118.700 -0.239 0.000 2.270 136 N HA 0.095 4.835 4.740 -0.000 0.000 0.198 136 N C -0.350 175.059 175.510 -0.168 0.000 1.117 136 N CA 0.134 53.082 53.050 -0.170 0.000 0.845 136 N CB 0.941 39.359 38.487 -0.116 0.000 0.980 136 N HN 0.083 nan 8.380 nan 0.000 0.486 137 A N 0.733 123.400 122.820 -0.254 0.000 2.306 137 A HA 0.412 4.732 4.320 -0.000 0.000 0.314 137 A C 1.231 178.711 177.584 -0.174 0.000 1.164 137 A CA -0.558 51.379 52.037 -0.166 0.000 0.822 137 A CB 1.540 20.468 19.000 -0.119 0.000 1.130 137 A HN -0.075 nan 8.150 nan 0.000 0.496 138 R N 0.906 121.358 120.500 -0.080 0.000 2.062 138 R HA -0.002 4.338 4.340 -0.000 0.000 0.231 138 R C -0.271 175.992 176.300 -0.061 0.000 1.136 138 R CA 1.167 57.225 56.100 -0.069 0.000 0.948 138 R CB -0.214 30.067 30.300 -0.032 0.000 0.845 138 R HN 0.813 nan 8.270 nan 0.000 0.430 139 N N -0.538 118.157 118.700 -0.009 0.000 2.238 139 N HA 0.516 5.256 4.740 -0.000 0.000 0.302 139 N C -0.377 175.209 175.510 0.128 0.000 1.072 139 N CA -0.151 52.919 53.050 0.033 0.000 0.792 139 N CB 2.629 41.141 38.487 0.041 0.000 1.425 139 N HN 0.219 nan 8.380 nan 0.000 0.478 140 G N -0.683 108.241 108.800 0.207 0.000 2.338 140 G HA2 0.383 4.343 3.960 -0.000 0.000 0.295 140 G HA3 0.383 4.343 3.960 -0.000 0.000 0.295 140 G C -2.070 173.169 174.900 0.564 0.000 1.461 140 G CA -0.457 44.900 45.100 0.428 0.000 0.817 140 G HN 0.305 nan 8.290 nan 0.000 0.556 141 V N 0.627 120.837 119.914 0.494 0.000 2.525 141 V HA 0.634 4.754 4.120 -0.000 0.000 0.299 141 V C -0.668 175.503 176.094 0.128 0.000 1.034 141 V CA -0.721 61.772 62.300 0.321 0.000 0.863 141 V CB 1.453 33.396 31.823 0.201 0.000 0.999 141 V HN 0.871 nan 8.190 nan 0.000 0.423 142 L N 7.291 128.364 121.223 -0.250 0.000 2.322 142 L HA 0.768 5.108 4.340 -0.000 0.000 0.279 142 L C -0.463 176.254 176.870 -0.254 0.000 1.036 142 L CA -0.109 54.472 54.840 -0.431 0.000 0.807 142 L CB 1.492 42.833 42.059 -1.197 0.000 1.226 142 L HN 0.677 nan 8.230 nan 0.000 0.433 143 I N 1.604 121.989 120.570 -0.309 0.000 2.466 143 I HA 0.776 4.946 4.170 -0.000 0.000 0.289 143 I C -0.500 175.504 176.117 -0.189 0.000 1.026 143 I CA -0.310 60.740 61.300 -0.418 0.000 1.078 143 I CB 1.927 39.403 38.000 -0.874 0.000 1.249 143 I HN 0.691 nan 8.210 nan 0.000 0.429 144 T N 0.286 114.863 114.554 0.037 0.000 2.907 144 T HA 0.484 4.834 4.350 -0.000 0.000 0.292 144 T C 0.365 175.195 174.700 0.218 0.000 1.043 144 T CA -0.653 61.513 62.100 0.110 0.000 1.003 144 T CB 2.433 71.362 68.868 0.102 0.000 1.084 144 T HN 0.726 nan 8.240 nan 0.000 0.483 145 E N 1.543 121.851 120.200 0.181 0.000 2.028 145 E HA 0.130 4.480 4.350 -0.000 0.000 0.190 145 E C 1.409 178.068 176.600 0.099 0.000 0.984 145 E CA 0.840 57.328 56.400 0.146 0.000 0.800 145 E CB -0.268 29.493 29.700 0.102 0.000 0.758 145 E HN 0.803 nan 8.360 nan 0.000 0.448 146 G N 0.398 109.248 108.800 0.085 0.000 2.630 146 G HA2 0.224 4.184 3.960 -0.000 0.000 0.223 146 G HA3 0.224 4.184 3.960 -0.000 0.000 0.223 146 G C -0.430 174.533 174.900 0.105 0.000 1.434 146 G CA -0.414 44.730 45.100 0.072 0.000 1.057 146 G HN 0.117 nan 8.290 nan 0.000 0.570 147 S N -2.126 113.626 115.700 0.087 0.000 2.654 147 S HA 0.575 5.045 4.470 -0.000 0.000 0.283 147 S C -0.524 174.118 174.600 0.069 0.000 1.180 147 S CA -0.532 57.738 58.200 0.116 0.000 1.021 147 S CB 1.272 64.525 63.200 0.089 0.000 1.018 147 S HN 0.382 nan 8.310 nan 0.000 0.532 148 V N 4.364 124.318 119.914 0.067 0.000 2.495 148 V HA 0.402 4.522 4.120 -0.000 0.000 0.298 148 V C -0.301 175.771 176.094 -0.036 0.000 1.031 148 V CA -1.061 61.194 62.300 -0.076 0.000 0.871 148 V CB 1.706 33.307 31.823 -0.370 0.000 0.988 148 V HN 0.940 nan 8.190 nan 0.000 0.432 149 K N 3.833 124.205 120.400 -0.045 0.000 2.491 149 K HA 0.290 4.610 4.320 -0.000 0.000 0.279 149 K C 0.979 177.569 176.600 -0.017 0.000 1.026 149 K CA 1.300 57.574 56.287 -0.021 0.000 1.070 149 K CB -0.127 32.357 32.500 -0.026 0.000 0.887 149 K HN 1.323 nan 8.250 nan 0.000 0.481 150 G N 3.176 111.983 108.800 0.012 0.000 2.225 150 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.267 150 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.267 150 G C -0.416 174.510 174.900 0.044 0.000 1.024 150 G CA 0.627 45.740 45.100 0.022 0.000 0.784 150 G HN 0.520 nan 8.290 nan 0.000 0.507 151 L N -0.275 120.994 121.223 0.075 0.000 2.436 151 L HA 0.456 4.796 4.340 -0.000 0.000 0.268 151 L C 0.152 177.185 176.870 0.272 0.000 0.974 151 L CA -0.929 54.005 54.840 0.157 0.000 0.826 151 L CB 2.323 44.439 42.059 0.095 0.000 1.291 151 L HN 0.037 nan 8.230 nan 0.000 0.406 152 T N 4.215 118.914 114.554 0.243 0.000 2.752 152 T HA 0.257 4.607 4.350 -0.000 0.000 0.295 152 T C -2.094 172.698 174.700 0.155 0.000 0.923 152 T CA -0.703 61.505 62.100 0.181 0.000 1.112 152 T CB 0.505 69.436 68.868 0.106 0.000 0.884 152 T HN 0.333 nan 8.240 nan 0.000 0.525 153 P HA 0.391 nan 4.420 nan 0.000 0.277 153 P C -0.813 176.337 177.300 -0.251 0.000 1.271 153 P CA -0.677 62.211 63.100 -0.353 0.000 0.795 153 P CB 0.841 32.466 31.700 -0.125 0.000 1.101 154 S N -1.607 113.916 115.700 -0.296 0.000 2.776 154 S HA 0.530 5.000 4.470 -0.000 0.000 0.284 154 S C -0.421 174.249 174.600 0.117 0.000 1.160 154 S CA -0.678 57.505 58.200 -0.028 0.000 1.051 154 S CB -0.235 62.964 63.200 -0.002 0.000 1.037 154 S HN 0.649 nan 8.310 nan 0.000 0.485 155 K N 2.429 122.918 120.400 0.148 0.000 2.436 155 K HA 0.541 4.861 4.320 -0.000 0.000 0.282 155 K C 0.799 177.572 176.600 0.288 0.000 1.044 155 K CA 0.220 56.612 56.287 0.175 0.000 1.028 155 K CB -0.344 32.227 32.500 0.118 0.000 0.919 155 K HN 0.966 nan 8.250 nan 0.000 0.474 156 G N 2.720 111.657 108.800 0.228 0.000 2.525 156 G HA2 0.627 4.587 3.960 -0.000 0.000 0.287 156 G HA3 0.627 4.587 3.960 -0.000 0.000 0.287 156 G C -2.293 172.237 174.900 -0.617 0.000 1.350 156 G CA -1.097 43.993 45.100 -0.016 0.000 1.039 156 G HN 0.622 nan 8.290 nan 0.000 0.513 157 P HA 0.159 nan 4.420 nan 0.000 0.269 157 P C 0.478 177.548 177.300 -0.383 0.000 1.215 157 P CA 0.317 62.810 63.100 -1.011 0.000 0.780 157 P CB 1.264 32.469 31.700 -0.825 0.000 0.898 158 A N 2.068 124.747 122.820 -0.235 0.000 2.066 158 A HA -0.109 4.211 4.320 -0.000 0.000 0.218 158 A C 0.872 178.367 177.584 -0.149 0.000 1.157 158 A CA 1.136 53.081 52.037 -0.153 0.000 0.670 158 A CB -0.688 18.258 19.000 -0.091 0.000 0.804 158 A HN 0.661 nan 8.150 nan 0.000 0.453 159 Q N -0.787 118.932 119.800 -0.135 0.000 2.222 159 Q HA 0.751 5.091 4.340 -0.000 0.000 0.252 159 Q C -0.326 175.633 176.000 -0.069 0.000 0.926 159 Q CA 0.294 56.042 55.803 -0.092 0.000 0.899 159 Q CB 1.456 30.159 28.738 -0.058 0.000 1.250 159 Q HN 0.375 nan 8.270 nan 0.000 0.441 160 A N 0.732 123.529 122.820 -0.038 0.000 2.564 160 A HA 0.798 5.118 4.320 -0.000 0.000 0.288 160 A C -1.046 176.567 177.584 0.049 0.000 1.164 160 A CA -0.798 51.271 52.037 0.053 0.000 0.712 160 A CB 1.825 20.880 19.000 0.092 0.000 1.303 160 A HN 0.546 nan 8.150 nan 0.000 0.418 161 S N -0.248 115.508 115.700 0.094 0.000 2.457 161 S HA 0.556 5.026 4.470 -0.000 0.000 0.289 161 S C -0.977 173.648 174.600 0.042 0.000 1.163 161 S CA -0.362 57.871 58.200 0.054 0.000 1.078 161 S CB 0.318 63.568 63.200 0.083 0.000 0.987 161 S HN 0.953 nan 8.310 nan 0.000 0.482 162 V N 6.779 126.681 119.914 -0.020 0.000 2.304 162 V HA 0.397 4.517 4.120 -0.000 0.000 0.278 162 V C -0.289 175.739 176.094 -0.110 0.000 1.018 162 V CA -0.962 61.319 62.300 -0.032 0.000 0.814 162 V CB 0.708 32.513 31.823 -0.031 0.000 1.021 162 V HN 1.035 nan 8.190 nan 0.000 0.440 163 N N 4.322 122.951 118.700 -0.119 0.000 2.725 163 N HA -0.237 4.503 4.740 -0.000 0.000 0.251 163 N C 1.248 176.267 175.510 -0.818 0.000 1.031 163 N CA 1.485 54.375 53.050 -0.267 0.000 0.720 163 N CB -1.151 37.266 38.487 -0.116 0.000 0.930 163 N HN 1.440 nan 8.380 nan 0.000 0.543 164 G N -2.770 105.453 108.800 -0.961 0.000 2.320 164 G HA2 -0.350 3.610 3.960 -0.000 0.000 0.242 164 G HA3 -0.350 3.610 3.960 -0.000 0.000 0.242 164 G C 0.019 174.745 174.900 -0.290 0.000 1.033 164 G CA 0.199 44.778 45.100 -0.870 0.000 0.620 164 G HN 0.590 nan 8.290 nan 0.000 0.517 165 V N 2.433 122.214 119.914 -0.222 0.000 2.405 165 V HA 0.531 4.651 4.120 -0.000 0.000 0.264 165 V C 0.966 177.021 176.094 -0.066 0.000 1.048 165 V CA 0.555 62.792 62.300 -0.106 0.000 0.966 165 V CB 0.988 32.761 31.823 -0.085 0.000 1.015 165 V HN 0.511 nan 8.190 nan 0.000 0.477 166 T N 7.436 121.968 114.554 -0.038 0.000 2.794 166 T HA 0.620 4.970 4.350 -0.000 0.000 0.296 166 T C -0.645 174.037 174.700 -0.030 0.000 0.949 166 T CA -0.243 61.845 62.100 -0.019 0.000 1.101 166 T CB -0.116 68.753 68.868 0.001 0.000 0.905 166 T HN 0.629 nan 8.240 nan 0.000 0.516 167 L N 3.591 124.793 121.223 -0.035 0.000 2.720 167 L HA 0.692 5.032 4.340 -0.000 0.000 0.261 167 L C -1.314 175.521 176.870 -0.059 0.000 1.046 167 L CA -1.245 53.567 54.840 -0.046 0.000 0.886 167 L CB 1.119 43.151 42.059 -0.045 0.000 1.493 167 L HN 0.309 nan 8.230 nan 0.000 0.407 168 I N 1.649 122.181 120.570 -0.063 0.000 2.312 168 I HA 0.446 4.616 4.170 -0.000 0.000 0.291 168 I C 0.980 177.053 176.117 -0.073 0.000 1.031 168 I CA -0.054 61.201 61.300 -0.075 0.000 1.293 168 I CB 0.660 38.620 38.000 -0.067 0.000 1.403 168 I HN 0.878 nan 8.210 nan 0.000 0.484 169 G N 5.184 113.929 108.800 -0.092 0.000 2.343 169 G HA2 0.224 4.184 3.960 -0.000 0.000 0.254 169 G HA3 0.224 4.184 3.960 -0.000 0.000 0.254 169 G C 0.492 175.350 174.900 -0.069 0.000 1.277 169 G CA -0.223 44.827 45.100 -0.083 0.000 0.909 169 G HN 0.803 nan 8.290 nan 0.000 0.502 170 E N 1.280 121.449 120.200 -0.052 0.000 2.367 170 E HA 0.001 4.351 4.350 -0.000 0.000 0.204 170 E C 1.782 178.360 176.600 -0.035 0.000 0.840 170 E CA 0.232 56.607 56.400 -0.042 0.000 1.051 170 E CB 0.638 30.318 29.700 -0.035 0.000 1.051 170 E HN 0.455 nan 8.360 nan 0.000 0.509 171 S N 0.439 116.119 115.700 -0.033 0.000 2.524 171 S HA 0.171 4.641 4.470 -0.000 0.000 0.215 171 S C 0.121 174.704 174.600 -0.027 0.000 0.986 171 S CA -0.141 58.043 58.200 -0.027 0.000 0.911 171 S CB 1.372 64.559 63.200 -0.023 0.000 0.805 171 S HN -0.006 nan 8.310 nan 0.000 0.501 172 V N 1.852 121.744 119.914 -0.037 0.000 2.891 172 V HA 0.347 4.467 4.120 -0.000 0.000 0.304 172 V C -1.734 174.319 176.094 -0.068 0.000 1.171 172 V CA -1.038 61.240 62.300 -0.037 0.000 0.943 172 V CB 2.117 33.926 31.823 -0.023 0.000 1.037 172 V HN 0.062 nan 8.190 nan 0.000 0.427 173 K N 2.921 123.274 120.400 -0.079 0.000 2.379 173 K HA 0.340 4.660 4.320 -0.000 0.000 0.284 173 K C 0.732 177.147 176.600 -0.308 0.000 1.044 173 K CA 0.545 56.739 56.287 -0.155 0.000 0.974 173 K CB 1.114 33.541 32.500 -0.122 0.000 0.962 173 K HN 0.913 nan 8.250 nan 0.000 0.474 174 T N -1.044 113.273 114.554 -0.395 0.000 2.975 174 T HA -0.028 4.322 4.350 -0.000 0.000 0.257 174 T C 0.517 174.743 174.700 -0.790 0.000 1.003 174 T CA -0.297 61.458 62.100 -0.575 0.000 0.932 174 T CB 0.232 68.939 68.868 -0.268 0.000 1.087 174 T HN 0.504 nan 8.240 nan 0.000 0.512 175 Q N 0.848 120.316 119.800 -0.553 0.000 2.314 175 Q HA 0.526 4.866 4.340 -0.000 0.000 0.257 175 Q C -1.415 174.357 176.000 -0.380 0.000 0.975 175 Q CA -0.623 54.953 55.803 -0.378 0.000 0.933 175 Q CB 0.142 28.768 28.738 -0.186 0.000 1.195 175 Q HN 0.471 nan 8.270 nan 0.000 0.426 176 F N 2.301 122.279 119.950 0.047 0.000 2.470 176 F HA 0.430 4.957 4.527 -0.000 0.000 0.329 176 F C 0.393 176.221 175.800 0.047 0.000 1.072 176 F CA -1.267 56.734 58.000 0.001 0.000 0.989 176 F CB 1.323 40.241 39.000 -0.137 0.000 1.193 176 F HN 0.492 nan 8.300 nan 0.000 0.481 177 N N 1.390 120.200 118.700 0.183 0.000 2.472 177 N HA 0.187 4.927 4.740 -0.000 0.000 0.277 177 N C -1.457 173.926 175.510 -0.212 0.000 1.081 177 N CA -0.259 52.793 53.050 0.004 0.000 0.973 177 N CB 0.518 39.022 38.487 0.027 0.000 1.105 177 N HN 0.395 nan 8.380 nan 0.000 0.470 178 Y N 2.004 122.071 120.300 -0.388 0.000 2.335 178 Y HA 0.465 5.015 4.550 0.000 0.000 0.338 178 Y C -0.553 174.959 175.900 -0.648 0.000 0.977 178 Y CA -0.581 57.310 58.100 -0.349 0.000 1.114 178 Y CB 0.755 39.076 38.460 -0.232 0.000 1.182 178 Y HN 0.317 nan 8.280 nan 0.000 0.463 179 F N 1.999 121.917 119.950 -0.054 0.000 2.576 179 F HA 0.644 5.171 4.527 0.000 0.000 0.313 179 F C -0.387 175.458 175.800 0.075 0.000 1.078 179 F CA -1.396 56.587 58.000 -0.029 0.000 0.921 179 F CB 2.128 41.044 39.000 -0.141 0.000 1.232 179 F HN 0.168 nan 8.300 nan 0.000 0.459 180 K N 2.073 122.720 120.400 0.413 0.000 2.498 180 K HA 0.550 4.870 4.320 -0.000 0.000 0.254 180 K C -1.635 175.175 176.600 0.350 0.000 0.933 180 K CA -0.794 55.736 56.287 0.405 0.000 0.806 180 K CB 2.135 34.751 32.500 0.193 0.000 1.301 180 K HN 0.730 nan 8.250 nan 0.000 0.432 181 K N 2.009 122.562 120.400 0.256 0.000 2.207 181 K HA 0.515 4.835 4.320 -0.000 0.000 0.255 181 K C -1.311 175.317 176.600 0.046 0.000 0.941 181 K CA -0.950 55.364 56.287 0.046 0.000 0.825 181 K CB 2.264 34.646 32.500 -0.197 0.000 1.119 181 K HN 0.223 nan 8.250 nan 0.000 0.430 182 V N 3.316 123.244 119.914 0.024 0.000 2.443 182 V HA 0.114 4.234 4.120 -0.000 0.000 0.293 182 V C -0.702 175.392 176.094 0.000 0.000 1.021 182 V CA -0.759 61.554 62.300 0.021 0.000 0.848 182 V CB 1.407 33.249 31.823 0.032 0.000 0.998 182 V HN 0.913 nan 8.190 nan 0.000 0.424 183 D N 4.490 124.886 120.400 -0.008 0.000 2.689 183 D HA -0.206 4.434 4.640 -0.000 0.000 0.237 183 D C 1.284 177.567 176.300 -0.029 0.000 1.148 183 D CA 1.619 55.610 54.000 -0.015 0.000 0.656 183 D CB -0.953 39.844 40.800 -0.005 0.000 1.050 183 D HN 1.382 nan 8.370 nan 0.000 0.426 184 G N -0.918 107.850 108.800 -0.053 0.000 2.336 184 G HA2 -0.342 3.618 3.960 -0.000 0.000 0.233 184 G HA3 -0.342 3.618 3.960 -0.000 0.000 0.233 184 G C 0.429 175.289 174.900 -0.068 0.000 1.053 184 G CA 0.180 45.237 45.100 -0.071 0.000 0.625 184 G HN 0.504 nan 8.290 nan 0.000 0.511 185 I N 3.717 124.265 120.570 -0.037 0.000 2.395 185 I HA 0.350 4.520 4.170 -0.000 0.000 0.289 185 I C 1.065 177.181 176.117 -0.002 0.000 1.023 185 I CA -1.144 60.146 61.300 -0.016 0.000 1.350 185 I CB 0.924 38.924 38.000 -0.000 0.000 1.409 185 I HN 0.013 nan 8.210 nan 0.000 0.507 186 I N 5.112 125.692 120.570 0.017 0.000 2.836 186 I HA 0.064 4.234 4.170 -0.000 0.000 0.285 186 I C 0.221 176.385 176.117 0.078 0.000 1.174 186 I CA -0.143 61.199 61.300 0.069 0.000 1.405 186 I CB -0.003 38.055 38.000 0.097 0.000 1.385 186 I HN 0.550 nan 8.210 nan 0.000 0.594 187 Q N 4.382 124.247 119.800 0.108 0.000 2.333 187 Q HA 0.247 4.587 4.340 -0.000 0.000 0.267 187 Q C -0.256 175.790 176.000 0.077 0.000 1.012 187 Q CA -0.680 55.171 55.803 0.081 0.000 0.824 187 Q CB 2.362 31.145 28.738 0.075 0.000 1.290 187 Q HN 0.568 nan 8.270 nan 0.000 0.449 188 Q N 3.731 123.565 119.800 0.056 0.000 2.337 188 Q HA 0.272 4.612 4.340 -0.000 0.000 0.255 188 Q C -0.952 175.067 176.000 0.031 0.000 0.997 188 Q CA -0.164 55.666 55.803 0.045 0.000 0.925 188 Q CB 0.246 29.010 28.738 0.042 0.000 1.212 188 Q HN 0.577 nan 8.270 nan 0.000 0.436 189 L N 4.888 126.117 121.223 0.011 0.000 2.397 189 L HA 0.325 4.665 4.340 -0.000 0.000 0.271 189 L C -1.769 175.138 176.870 0.061 0.000 1.148 189 L CA -2.014 52.824 54.840 -0.002 0.000 0.825 189 L CB 0.037 42.011 42.059 -0.141 0.000 1.117 189 L HN 0.526 nan 8.230 nan 0.000 0.456 190 P HA 0.024 nan 4.420 nan 0.000 0.266 190 P C -0.813 176.537 177.300 0.085 0.000 1.195 190 P CA -0.398 62.751 63.100 0.083 0.000 0.768 190 P CB 0.391 32.143 31.700 0.087 0.000 0.838 191 E N 1.289 121.492 120.200 0.005 0.000 2.360 191 E HA 0.355 4.705 4.350 -0.000 0.000 0.269 191 E C -0.873 175.607 176.600 -0.200 0.000 1.022 191 E CA -0.167 56.186 56.400 -0.079 0.000 0.887 191 E CB 0.230 29.872 29.700 -0.096 0.000 0.990 191 E HN 0.345 nan 8.360 nan 0.000 0.426 192 T N 2.598 116.916 114.554 -0.393 0.000 2.900 192 T HA 0.329 4.679 4.350 -0.000 0.000 0.303 192 T C -1.041 173.165 174.700 -0.823 0.000 1.142 192 T CA -0.714 61.031 62.100 -0.591 0.000 1.007 192 T CB 0.386 68.723 68.868 -0.886 0.000 1.156 192 T HN 0.397 nan 8.240 nan 0.000 0.490 193 Y N 0.431 120.438 120.300 -0.489 0.000 2.335 193 Y HA 0.648 5.198 4.550 -0.000 0.000 0.323 193 Y C -0.141 175.391 175.900 -0.613 0.000 1.224 193 Y CA -1.055 56.801 58.100 -0.407 0.000 1.241 193 Y CB 0.754 39.117 38.460 -0.161 0.000 1.235 193 Y HN 0.534 nan 8.280 nan 0.000 0.492 194 F N 0.073 120.050 119.950 0.046 0.000 2.508 194 F HA 0.371 4.898 4.527 0.000 0.000 0.325 194 F C 0.277 176.088 175.800 0.018 0.000 1.090 194 F CA -1.245 56.738 58.000 -0.028 0.000 0.945 194 F CB 1.666 40.617 39.000 -0.082 0.000 1.156 194 F HN 0.425 nan 8.300 nan 0.000 0.463 195 T N -0.755 113.923 114.554 0.207 0.000 2.930 195 T HA 0.027 4.377 4.350 -0.000 0.000 0.306 195 T C 0.616 175.384 174.700 0.113 0.000 1.045 195 T CA -0.560 61.618 62.100 0.129 0.000 1.134 195 T CB 1.207 70.135 68.868 0.100 0.000 0.961 195 T HN 0.599 nan 8.240 nan 0.000 0.545 196 Q N 0.923 120.771 119.800 0.079 0.000 2.378 196 Q HA 0.114 4.454 4.340 -0.000 0.000 0.205 196 Q C 0.897 176.912 176.000 0.025 0.000 0.954 196 Q CA 0.856 56.685 55.803 0.043 0.000 0.901 196 Q CB -0.403 28.349 28.738 0.023 0.000 0.981 196 Q HN 0.972 nan 8.270 nan 0.000 0.483 197 S N 0.058 115.788 115.700 0.049 0.000 3.682 197 S HA -0.223 4.247 4.470 -0.000 0.000 0.354 197 S C -0.361 174.259 174.600 0.035 0.000 1.034 197 S CA 0.709 58.937 58.200 0.046 0.000 1.084 197 S CB -1.337 61.884 63.200 0.035 0.000 0.903 197 S HN 0.406 nan 8.310 nan 0.000 0.470 198 R N 1.126 121.657 120.500 0.052 0.000 2.540 198 R HA 0.451 4.791 4.340 -0.000 0.000 0.287 198 R C -0.211 176.159 176.300 0.115 0.000 0.980 198 R CA -0.861 55.265 56.100 0.044 0.000 0.966 198 R CB 0.757 31.036 30.300 -0.035 0.000 1.106 198 R HN 0.252 nan 8.270 nan 0.000 0.480 199 D N 1.727 122.184 120.400 0.094 0.000 2.283 199 D HA 0.008 4.648 4.640 -0.000 0.000 0.248 199 D C 0.919 177.313 176.300 0.157 0.000 1.072 199 D CA -0.221 53.837 54.000 0.098 0.000 0.929 199 D CB 1.757 42.593 40.800 0.060 0.000 1.182 199 D HN 0.242 nan 8.370 nan 0.000 0.433 200 L N 1.790 123.063 121.223 0.084 0.000 2.109 200 L HA -0.114 4.226 4.340 -0.000 0.000 0.207 200 L C 1.982 178.891 176.870 0.066 0.000 1.086 200 L CA 1.571 56.443 54.840 0.054 0.000 0.760 200 L CB -0.163 41.867 42.059 -0.049 0.000 0.910 200 L HN 0.395 nan 8.230 nan 0.000 0.437 201 E N -0.004 120.224 120.200 0.046 0.000 2.130 201 E HA -0.212 4.138 4.350 -0.000 0.000 0.196 201 E C -0.132 176.501 176.600 0.054 0.000 0.998 201 E CA 1.397 57.820 56.400 0.038 0.000 0.806 201 E CB -0.202 29.515 29.700 0.028 0.000 0.738 201 E HN 0.736 nan 8.360 nan 0.000 0.459 202 D N -0.881 119.563 120.400 0.074 0.000 2.945 202 D HA 0.095 4.735 4.640 -0.000 0.000 0.340 202 D C -0.980 175.370 176.300 0.084 0.000 1.240 202 D CA -0.490 53.549 54.000 0.065 0.000 0.749 202 D CB -0.675 40.141 40.800 0.027 0.000 1.217 202 D HN -0.048 nan 8.370 nan 0.000 0.514 203 F N 2.001 121.944 119.950 -0.011 0.000 2.456 203 F HA 0.391 4.918 4.527 -0.000 0.000 0.358 203 F C -0.022 175.774 175.800 -0.007 0.000 1.095 203 F CA 0.056 58.049 58.000 -0.012 0.000 1.216 203 F CB 0.647 39.638 39.000 -0.015 0.000 1.125 203 F HN -0.186 nan 8.300 nan 0.000 0.549 204 K N 7.100 127.180 120.400 -0.533 0.000 2.375 204 K HA 0.466 4.786 4.320 -0.000 0.000 0.249 204 K C -2.796 173.511 176.600 -0.489 0.000 0.942 204 K CA -2.050 54.053 56.287 -0.306 0.000 0.806 204 K CB 1.446 33.829 32.500 -0.194 0.000 1.227 204 K HN 0.325 nan 8.250 nan 0.000 0.430 205 P HA 0.339 nan 4.420 nan 0.000 0.274 205 P C -0.227 177.021 177.300 -0.087 0.000 1.237 205 P CA -0.406 62.667 63.100 -0.045 0.000 0.793 205 P CB 1.095 32.843 31.700 0.080 0.000 0.977 206 R N -0.417 120.052 120.500 -0.053 0.000 2.531 206 R HA 0.231 4.571 4.340 -0.000 0.000 0.316 206 R C 0.158 176.458 176.300 0.001 0.000 0.955 206 R CA 0.041 56.115 56.100 -0.043 0.000 1.120 206 R CB 0.528 30.789 30.300 -0.065 0.000 1.361 206 R HN 0.693 nan 8.270 nan 0.000 0.534 207 S N -1.619 114.097 115.700 0.026 0.000 2.596 207 S HA 0.110 4.580 4.470 -0.000 0.000 0.270 207 S C 0.370 175.019 174.600 0.082 0.000 1.155 207 S CA -0.834 57.396 58.200 0.050 0.000 0.827 207 S CB 2.278 65.507 63.200 0.049 0.000 1.130 207 S HN -0.071 nan 8.310 nan 0.000 0.467 208 Q N 0.870 120.733 119.800 0.106 0.000 2.077 208 Q HA -0.154 4.186 4.340 -0.000 0.000 0.206 208 Q C 1.958 178.088 176.000 0.215 0.000 0.989 208 Q CA 2.654 58.550 55.803 0.156 0.000 0.853 208 Q CB -0.427 28.413 28.738 0.169 0.000 0.907 208 Q HN 0.806 nan 8.270 nan 0.000 0.418 209 M N -0.354 119.355 119.600 0.181 0.000 2.149 209 M HA -0.225 4.255 4.480 -0.000 0.000 0.261 209 M C 1.471 177.852 176.300 0.136 0.000 1.064 209 M CA 1.911 57.253 55.300 0.070 0.000 1.102 209 M CB -0.050 32.470 32.600 -0.134 0.000 1.369 209 M HN 0.284 nan 8.290 nan 0.000 0.408 210 E N -0.942 119.312 120.200 0.090 0.000 2.152 210 E HA -0.117 4.233 4.350 -0.000 0.000 0.192 210 E C 1.776 178.459 176.600 0.139 0.000 0.983 210 E CA 1.683 58.129 56.400 0.076 0.000 0.818 210 E CB -0.040 29.694 29.700 0.057 0.000 0.758 210 E HN 0.576 nan 8.360 nan 0.000 0.467 211 T N 1.462 116.099 114.554 0.139 0.000 2.821 211 T HA -0.123 4.227 4.350 -0.000 0.000 0.267 211 T C 1.199 175.988 174.700 0.148 0.000 1.046 211 T CA 1.311 63.492 62.100 0.135 0.000 1.139 211 T CB -0.229 68.709 68.868 0.117 0.000 0.871 211 T HN 0.063 nan 8.240 nan 0.000 0.454 212 D N 0.606 121.143 120.400 0.228 0.000 2.144 212 D HA -0.010 4.630 4.640 -0.000 0.000 0.200 212 D C 1.608 177.971 176.300 0.106 0.000 0.978 212 D CA 0.495 54.688 54.000 0.322 0.000 0.833 212 D CB -0.480 40.717 40.800 0.661 0.000 0.961 212 D HN 0.360 nan 8.370 nan 0.000 0.470 213 F N 1.742 121.448 119.950 -0.408 0.000 2.051 213 F HA -0.202 4.325 4.527 -0.000 0.000 0.296 213 F C 2.508 178.081 175.800 -0.378 0.000 1.122 213 F CA 1.864 59.302 58.000 -0.936 0.000 1.201 213 F CB -0.597 37.870 39.000 -0.889 0.000 0.978 213 F HN 0.007 nan 8.300 nan 0.000 0.472 214 L N -0.014 121.179 121.223 -0.050 0.000 2.275 214 L HA 0.032 4.372 4.340 -0.000 0.000 0.215 214 L C 2.189 179.008 176.870 -0.086 0.000 1.119 214 L CA 2.508 57.311 54.840 -0.063 0.000 0.790 214 L CB -2.375 39.748 42.059 0.106 0.000 0.919 214 L HN 0.493 nan 8.230 nan 0.000 0.443 215 E N -0.228 119.949 120.200 -0.039 0.000 2.038 215 E HA 0.520 4.870 4.350 -0.000 0.000 0.190 215 E C 1.537 178.132 176.600 -0.009 0.000 0.967 215 E CA 1.113 57.513 56.400 0.001 0.000 0.816 215 E CB -1.056 28.677 29.700 0.056 0.000 0.784 215 E HN 1.599 nan 8.360 nan 0.000 0.456 216 L N 0.603 121.844 121.223 0.031 0.000 2.464 216 L HA 0.813 5.153 4.340 -0.000 0.000 0.264 216 L C 1.258 178.138 176.870 0.017 0.000 1.199 216 L CA -0.323 54.561 54.840 0.074 0.000 0.818 216 L CB -0.212 41.975 42.059 0.214 0.000 1.102 216 L HN 0.919 nan 8.230 nan 0.000 0.473 217 A N 1.975 124.814 122.820 0.032 0.000 2.310 217 A HA 0.496 4.816 4.320 -0.000 0.000 0.260 217 A C 1.441 179.031 177.584 0.010 0.000 1.112 217 A CA 0.509 52.541 52.037 -0.007 0.000 0.804 217 A CB -0.023 18.970 19.000 -0.011 0.000 1.081 217 A HN 1.291 nan 8.150 nan 0.000 0.499 218 M N -0.085 119.441 119.600 -0.123 0.000 2.315 218 M HA -0.198 4.282 4.480 -0.000 0.000 0.264 218 M C 1.740 178.028 176.300 -0.022 0.000 1.075 218 M CA 2.766 57.889 55.300 -0.294 0.000 1.093 218 M CB -0.475 31.797 32.600 -0.545 0.000 1.251 218 M HN 0.892 nan 8.290 nan 0.000 0.449 219 D N -0.073 120.314 120.400 -0.021 0.000 2.264 219 D HA -0.110 4.530 4.640 -0.000 0.000 0.208 219 D C 1.850 178.203 176.300 0.088 0.000 0.966 219 D CA 1.730 55.756 54.000 0.044 0.000 0.864 219 D CB -1.058 39.750 40.800 0.014 0.000 0.933 219 D HN 0.651 nan 8.370 nan 0.000 0.499 220 E N 0.733 120.992 120.200 0.097 0.000 2.077 220 E HA -0.155 4.195 4.350 -0.000 0.000 0.193 220 E C 1.825 178.540 176.600 0.192 0.000 0.989 220 E CA 1.225 57.695 56.400 0.116 0.000 0.800 220 E CB -1.372 28.390 29.700 0.104 0.000 0.746 220 E HN 0.440 nan 8.360 nan 0.000 0.452 221 F N 0.527 120.558 119.950 0.135 0.000 2.163 221 F HA 0.058 4.585 4.527 0.000 0.000 0.297 221 F C 2.248 178.223 175.800 0.292 0.000 1.094 221 F CA 1.441 59.590 58.000 0.248 0.000 1.290 221 F CB -0.044 39.121 39.000 0.276 0.000 1.017 221 F HN 0.151 nan 8.300 nan 0.000 0.483 222 I N 0.517 121.240 120.570 0.254 0.000 2.163 222 I HA -0.339 3.831 4.170 -0.000 0.000 0.243 222 I C 2.644 178.787 176.117 0.043 0.000 1.085 222 I CA 1.886 63.276 61.300 0.151 0.000 1.347 222 I CB -0.864 37.255 38.000 0.199 0.000 1.044 222 I HN 0.322 nan 8.210 nan 0.000 0.408 223 Q N 1.530 121.355 119.800 0.042 0.000 2.050 223 Q HA -0.285 4.055 4.340 -0.000 0.000 0.202 223 Q C 2.351 178.322 176.000 -0.049 0.000 0.980 223 Q CA 1.758 57.564 55.803 0.005 0.000 0.840 223 Q CB -0.159 28.587 28.738 0.012 0.000 0.898 223 Q HN 0.264 nan 8.270 nan 0.000 0.424 224 R N -0.555 119.903 120.500 -0.071 0.000 2.139 224 R HA -0.165 4.175 4.340 -0.000 0.000 0.243 224 R C 0.673 176.733 176.300 -0.399 0.000 1.145 224 R CA 1.695 57.678 56.100 -0.195 0.000 0.976 224 R CB -0.254 29.962 30.300 -0.139 0.000 0.866 224 R HN 0.411 nan 8.270 nan 0.000 0.449 225 Y N -0.237 119.897 120.300 -0.277 0.000 2.658 225 Y HA 0.245 4.795 4.550 0.000 0.000 0.276 225 Y C 0.707 176.514 175.900 -0.155 0.000 1.167 225 Y CA 0.286 58.230 58.100 -0.261 0.000 1.230 225 Y CB 0.398 38.588 38.460 -0.449 0.000 1.144 225 Y HN 0.125 nan 8.280 nan 0.000 0.529 226 K N -0.193 120.191 120.400 -0.026 0.000 3.177 226 K HA -0.206 4.114 4.320 -0.000 0.000 0.266 226 K C 0.510 177.144 176.600 0.055 0.000 0.937 226 K CA 1.442 57.732 56.287 0.005 0.000 0.702 226 K CB -2.662 29.833 32.500 -0.008 0.000 1.365 226 K HN 0.673 nan 8.250 nan 0.000 0.466 227 L N -1.418 119.848 121.223 0.071 0.000 2.616 227 L HA 0.722 5.062 4.340 -0.000 0.000 0.229 227 L C 1.585 178.582 176.870 0.211 0.000 1.110 227 L CA 1.378 56.298 54.840 0.133 0.000 0.884 227 L CB -1.315 40.795 42.059 0.085 0.000 1.115 227 L HN 1.435 nan 8.230 nan 0.000 0.481 228 E N 0.459 120.733 120.200 0.124 0.000 2.498 228 E HA 0.404 4.754 4.350 -0.000 0.000 0.252 228 E C 1.371 177.997 176.600 0.043 0.000 1.025 228 E CA 0.514 56.965 56.400 0.085 0.000 0.938 228 E CB -0.600 nan 29.700 nan 0.000 0.947 228 E HN 2.065 nan 8.360 nan 0.000 0.478 229 G N 1.079 109.886 108.800 0.011 0.000 2.164 229 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.154 229 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.154 229 G C 0.450 175.184 174.900 -0.277 0.000 1.014 229 G CA 0.318 45.336 45.100 -0.136 0.000 0.683 229 G HN 0.644 nan 8.290 nan 0.000 0.500 230 Y N -0.000 120.294 120.300 -0.010 0.000 2.432 230 Y HA 0.554 5.104 4.550 0.000 0.000 0.252 230 Y C 1.664 177.578 175.900 0.024 0.000 1.097 230 Y CA 0.373 58.458 58.100 -0.026 0.000 1.250 230 Y CB 1.020 39.440 38.460 -0.067 0.000 1.245 230 Y HN 1.187 nan 8.280 nan 0.000 0.522 231 A N 0.412 123.341 122.820 0.181 0.000 2.303 231 A HA -0.272 4.048 4.320 -0.000 0.000 0.286 231 A C 1.208 178.932 177.584 0.234 0.000 1.429 231 A CA 0.957 53.095 52.037 0.168 0.000 0.738 231 A CB -2.393 16.676 19.000 0.114 0.000 1.149 231 A HN 0.812 nan 8.150 nan 0.000 0.364 232 F N -0.788 119.341 119.950 0.298 0.000 2.333 232 F HA 0.242 4.769 4.527 -0.000 0.000 0.300 232 F C 2.262 178.313 175.800 0.417 0.000 1.083 232 F CA 2.332 60.575 58.000 0.406 0.000 1.395 232 F CB -1.556 37.782 39.000 0.563 0.000 1.056 232 F HN 1.327 nan 8.300 nan 0.000 0.529 233 E N 0.354 120.728 120.200 0.289 0.000 2.114 233 E HA -0.106 4.244 4.350 -0.000 0.000 0.199 233 E C 2.298 179.019 176.600 0.201 0.000 1.008 233 E CA 2.087 58.610 56.400 0.204 0.000 0.810 233 E CB -1.233 28.535 29.700 0.113 0.000 0.739 233 E HN 1.199 nan 8.360 nan 0.000 0.456 234 A N -0.701 122.234 122.820 0.193 0.000 2.063 234 A HA 0.488 4.808 4.320 -0.000 0.000 0.211 234 A C 2.550 180.288 177.584 0.256 0.000 1.177 234 A CA 1.565 53.710 52.037 0.180 0.000 0.759 234 A CB -0.069 19.013 19.000 0.136 0.000 0.857 234 A HN 1.086 nan 8.150 nan 0.000 0.468 235 I N -1.584 119.159 120.570 0.287 0.000 2.499 235 I HA 0.209 4.379 4.170 -0.000 0.000 0.243 235 I C 2.283 178.611 176.117 0.352 0.000 1.085 235 I CA 1.796 63.298 61.300 0.337 0.000 1.422 235 I CB -0.973 37.231 38.000 0.340 0.000 1.165 235 I HN 0.112 nan 8.210 nan 0.000 0.440 236 V N -1.494 118.600 119.914 0.300 0.000 2.602 236 V HA -0.030 4.090 4.120 -0.000 0.000 0.235 236 V C 2.437 178.642 176.094 0.185 0.000 1.087 236 V CA 0.810 63.214 62.300 0.173 0.000 1.117 236 V CB -1.059 30.831 31.823 0.111 0.000 0.820 236 V HN 0.607 nan 8.190 nan 0.000 0.490 237 Y N 1.873 122.320 120.300 0.245 0.000 2.241 237 Y HA 0.146 4.696 4.550 0.000 0.000 0.286 237 Y C 1.573 177.599 175.900 0.210 0.000 1.166 237 Y CA 1.621 59.875 58.100 0.257 0.000 1.203 237 Y CB -0.537 38.048 38.460 0.209 0.000 0.977 237 Y HN 0.475 nan 8.280 nan 0.000 0.529 238 G N 1.155 110.104 108.800 0.248 0.000 3.399 238 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.685 238 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.685 238 G C -1.273 173.582 174.900 -0.075 0.000 0.952 238 G CA -0.370 44.721 45.100 -0.016 0.000 0.793 238 G HN 0.270 nan 8.290 nan 0.000 0.492 239 D N 0.966 121.241 120.400 -0.207 0.000 2.225 239 D HA 0.656 5.296 4.640 -0.000 0.000 0.248 239 D C 0.753 176.858 176.300 -0.325 0.000 1.096 239 D CA -0.585 53.362 54.000 -0.089 0.000 0.863 239 D CB 0.457 41.266 40.800 0.015 0.000 1.156 239 D HN 0.203 nan 8.370 nan 0.000 0.450 240 F N 0.834 120.841 119.950 0.095 0.000 2.746 240 F HA 0.078 4.605 4.527 -0.000 0.000 0.320 240 F C 2.292 178.131 175.800 0.066 0.000 1.097 240 F CA -0.167 57.876 58.000 0.071 0.000 1.195 240 F CB 0.271 39.298 39.000 0.044 0.000 1.056 240 F HN 0.385 nan 8.300 nan 0.000 0.562 241 S N -1.439 114.383 115.700 0.204 0.000 2.453 241 S HA -0.057 4.413 4.470 -0.000 0.000 0.231 241 S C 0.408 174.959 174.600 -0.081 0.000 1.005 241 S CA 0.635 58.864 58.200 0.049 0.000 0.949 241 S CB -0.697 62.489 63.200 -0.023 0.000 0.774 241 S HN 0.321 nan 8.310 nan 0.000 0.510 242 H N -0.355 118.739 119.070 0.041 0.000 2.508 242 H HA 0.632 5.188 4.556 -0.000 0.000 0.344 242 H C 1.663 177.006 175.328 0.025 0.000 1.192 242 H CA 0.093 56.155 56.048 0.023 0.000 1.290 242 H CB 0.806 30.570 29.762 0.003 0.000 1.571 242 H HN 0.135 nan 8.280 nan 0.000 0.555 243 G N 0.552 109.436 108.800 0.139 0.000 2.422 243 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.218 243 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.218 243 G C -0.064 174.875 174.900 0.066 0.000 1.146 243 G CA 0.365 45.517 45.100 0.087 0.000 0.769 243 G HN 0.656 nan 8.290 nan 0.000 0.547 244 Q N 0.187 120.023 119.800 0.059 0.000 2.307 244 Q HA 0.578 4.918 4.340 -0.000 0.000 0.259 244 Q C -0.348 175.633 176.000 -0.031 0.000 0.998 244 Q CA -0.455 55.343 55.803 -0.009 0.000 0.923 244 Q CB 1.562 30.278 28.738 -0.036 0.000 1.196 244 Q HN 0.218 nan 8.270 nan 0.000 0.416 245 L N 2.939 124.115 121.223 -0.079 0.000 2.462 245 L HA 0.367 4.707 4.340 -0.000 0.000 0.272 245 L C 0.391 177.136 176.870 -0.208 0.000 1.166 245 L CA 0.259 55.003 54.840 -0.161 0.000 0.880 245 L CB 0.333 42.287 42.059 -0.174 0.000 1.142 245 L HN 0.902 nan 8.230 nan 0.000 0.473 246 G N 2.716 111.365 108.800 -0.252 0.000 2.437 246 G HA2 0.520 4.480 3.960 -0.000 0.000 0.319 246 G HA3 0.520 4.480 3.960 -0.000 0.000 0.319 246 G C 0.262 175.029 174.900 -0.220 0.000 1.158 246 G CA 0.079 45.069 45.100 -0.183 0.000 0.899 246 G HN 1.122 nan 8.290 nan 0.000 0.502 247 G N -0.032 108.724 108.800 -0.073 0.000 2.614 247 G HA2 0.077 4.037 3.960 -0.000 0.000 0.303 247 G HA3 0.077 4.037 3.960 -0.000 0.000 0.303 247 G C 0.576 175.314 174.900 -0.271 0.000 1.270 247 G CA 0.627 45.726 45.100 -0.001 0.000 0.988 247 G HN 2.215 nan 8.290 nan 0.000 0.551 248 L N -0.646 120.502 121.223 -0.125 0.000 3.550 248 L HA -0.158 4.182 4.340 -0.000 0.000 0.523 248 L C 1.023 177.753 176.870 -0.233 0.000 1.312 248 L CA 1.657 56.409 54.840 -0.147 0.000 0.864 248 L CB -1.493 40.458 42.059 -0.180 0.000 1.592 248 L HN 0.864 nan 8.230 nan 0.000 0.859 249 H N -0.355 118.704 119.070 -0.019 0.000 2.575 249 H HA 0.360 4.916 4.556 -0.000 0.000 0.267 249 H C 0.614 175.876 175.328 -0.110 0.000 0.966 249 H CA 0.137 56.168 56.048 -0.028 0.000 1.165 249 H CB 0.641 30.419 29.762 0.027 0.000 1.433 249 H HN 0.343 nan 8.280 nan 0.000 0.544 250 L N 0.599 121.770 121.223 -0.085 0.000 2.333 250 L HA 0.130 4.470 4.340 -0.000 0.000 0.269 250 L C 1.249 178.021 176.870 -0.163 0.000 1.010 250 L CA -0.648 54.082 54.840 -0.182 0.000 0.818 250 L CB 2.185 44.041 42.059 -0.338 0.000 1.306 250 L HN 0.010 nan 8.230 nan 0.000 0.430 251 M N 1.820 121.336 119.600 -0.140 0.000 2.132 251 M HA -0.119 4.361 4.480 -0.000 0.000 0.263 251 M C 1.721 177.803 176.300 -0.363 0.000 1.065 251 M CA 1.860 57.070 55.300 -0.150 0.000 1.122 251 M CB -0.433 32.164 32.600 -0.004 0.000 1.365 251 M HN 0.627 nan 8.290 nan 0.000 0.411 252 I N -0.493 119.840 120.570 -0.395 0.000 2.286 252 I HA -0.134 4.036 4.170 -0.000 0.000 0.248 252 I C 2.027 177.875 176.117 -0.448 0.000 1.115 252 I CA 1.626 62.546 61.300 -0.633 0.000 1.392 252 I CB -0.742 37.020 38.000 -0.396 0.000 1.065 252 I HN 0.397 nan 8.210 nan 0.000 0.418 253 G N 0.896 109.480 108.800 -0.360 0.000 2.446 253 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.217 253 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.217 253 G C 1.544 176.435 174.900 -0.015 0.000 1.168 253 G CA 1.002 46.057 45.100 -0.075 0.000 0.771 253 G HN 0.374 nan 8.290 nan 0.000 0.551 254 L N 1.133 122.287 121.223 -0.115 0.000 2.042 254 L HA 0.001 4.341 4.340 -0.000 0.000 0.210 254 L C 3.326 180.099 176.870 -0.162 0.000 1.076 254 L CA 1.732 56.514 54.840 -0.097 0.000 0.749 254 L CB -0.452 41.520 42.059 -0.145 0.000 0.893 254 L HN 0.274 nan 8.230 nan 0.000 0.432 255 A N -0.598 122.012 122.820 -0.351 0.000 1.972 255 A HA -0.279 4.041 4.320 -0.000 0.000 0.219 255 A C 2.350 179.822 177.584 -0.188 0.000 1.169 255 A CA 2.011 53.801 52.037 -0.413 0.000 0.635 255 A CB -0.514 17.840 19.000 -1.076 0.000 0.810 255 A HN 0.419 nan 8.150 nan 0.000 0.446 256 K N -0.672 119.674 120.400 -0.090 0.000 1.985 256 K HA -0.169 4.151 4.320 -0.000 0.000 0.210 256 K C 2.302 178.855 176.600 -0.078 0.000 1.047 256 K CA 1.442 57.695 56.287 -0.056 0.000 0.932 256 K CB -0.256 32.205 32.500 -0.065 0.000 0.716 256 K HN 0.208 nan 8.250 nan 0.000 0.439 257 R N 0.728 121.187 120.500 -0.067 0.000 2.159 257 R HA -0.037 4.303 4.340 -0.000 0.000 0.237 257 R C 2.025 178.235 176.300 -0.150 0.000 1.131 257 R CA 1.564 57.572 56.100 -0.153 0.000 0.982 257 R CB -0.499 29.655 30.300 -0.243 0.000 0.868 257 R HN 0.287 nan 8.270 nan 0.000 0.453 258 S N 0.884 116.518 115.700 -0.109 0.000 2.474 258 S HA -0.106 4.364 4.470 -0.000 0.000 0.235 258 S C 1.667 176.226 174.600 -0.068 0.000 0.997 258 S CA 0.786 58.933 58.200 -0.088 0.000 0.949 258 S CB 0.019 63.170 63.200 -0.081 0.000 0.766 258 S HN 0.429 nan 8.310 nan 0.000 0.517 259 Q N 0.486 120.247 119.800 -0.066 0.000 2.230 259 Q HA -0.070 4.270 4.340 -0.000 0.000 0.202 259 Q C 1.136 177.103 176.000 -0.055 0.000 0.963 259 Q CA 1.081 56.855 55.803 -0.047 0.000 0.866 259 Q CB 0.078 28.791 28.738 -0.041 0.000 0.931 259 Q HN 0.451 nan 8.270 nan 0.000 0.452 260 D N -0.459 119.893 120.400 -0.079 0.000 2.369 260 D HA 0.023 4.663 4.640 -0.000 0.000 0.231 260 D C 0.455 176.704 176.300 -0.085 0.000 0.967 260 D CA 0.776 54.727 54.000 -0.081 0.000 0.905 260 D CB 0.376 41.116 40.800 -0.101 0.000 1.044 260 D HN 0.123 nan 8.370 nan 0.000 0.487 261 S N -0.085 115.550 115.700 -0.110 0.000 2.546 261 S HA 0.655 5.125 4.470 -0.000 0.000 0.274 261 S C -3.052 171.492 174.600 -0.092 0.000 1.121 261 S CA -1.443 56.697 58.200 -0.100 0.000 0.887 261 S CB 2.487 65.613 63.200 -0.124 0.000 1.094 261 S HN -0.285 nan 8.310 nan 0.000 0.474 262 P HA 0.429 nan 4.420 nan 0.000 0.272 262 P C -1.184 176.093 177.300 -0.039 0.000 1.223 262 P CA -0.401 62.672 63.100 -0.044 0.000 0.784 262 P CB 0.318 32.003 31.700 -0.025 0.000 0.923 263 L N 1.933 123.140 121.223 -0.026 0.000 2.356 263 L HA 0.426 4.766 4.340 -0.000 0.000 0.277 263 L C 0.515 177.390 176.870 0.009 0.000 0.996 263 L CA -0.780 54.062 54.840 0.004 0.000 0.822 263 L CB 1.729 43.792 42.059 0.006 0.000 1.256 263 L HN 0.243 nan 8.230 nan 0.000 0.413 264 K N 3.227 123.652 120.400 0.042 0.000 2.276 264 K HA 0.486 4.806 4.320 -0.000 0.000 0.283 264 K C -1.368 175.275 176.600 0.072 0.000 1.044 264 K CA -0.595 55.721 56.287 0.048 0.000 0.944 264 K CB 0.858 33.394 32.500 0.059 0.000 1.012 264 K HN 0.340 nan 8.250 nan 0.000 0.472 265 L N 4.225 125.476 121.223 0.046 0.000 2.349 265 L HA 0.273 4.613 4.340 -0.000 0.000 0.278 265 L C -0.533 176.444 176.870 0.179 0.000 0.996 265 L CA -0.057 54.828 54.840 0.075 0.000 0.825 265 L CB 1.795 43.755 42.059 -0.165 0.000 1.243 265 L HN 0.593 nan 8.230 nan 0.000 0.412 266 E N 2.167 122.548 120.200 0.301 0.000 2.014 266 E HA 0.090 4.440 4.350 -0.000 0.000 0.275 266 E C -0.840 175.972 176.600 0.353 0.000 0.997 266 E CA -0.403 56.173 56.400 0.293 0.000 0.804 266 E CB 0.875 30.735 29.700 0.267 0.000 1.090 266 E HN 0.326 nan 8.360 nan 0.000 0.401 267 D N 3.686 124.225 120.400 0.232 0.000 2.498 267 D HA -0.016 4.624 4.640 -0.000 0.000 0.229 267 D C 0.508 176.756 176.300 -0.088 0.000 1.188 267 D CA -0.392 53.593 54.000 -0.026 0.000 1.028 267 D CB -0.138 40.692 40.800 0.051 0.000 1.087 267 D HN 0.394 nan 8.370 nan 0.000 0.510 268 F N 1.740 121.695 119.950 0.008 0.000 2.661 268 F HA 0.170 4.697 4.527 -0.000 0.000 0.298 268 F C 0.927 176.711 175.800 -0.027 0.000 1.137 268 F CA -0.356 57.645 58.000 0.000 0.000 1.454 268 F CB -0.336 38.679 39.000 0.026 0.000 1.103 268 F HN 0.154 nan 8.300 nan 0.000 0.577 269 I N 3.400 123.790 120.570 -0.300 0.000 2.859 269 I HA 0.395 4.565 4.170 -0.000 0.000 0.296 269 I C -2.627 173.377 176.117 -0.189 0.000 1.300 269 I CA -3.224 57.973 61.300 -0.172 0.000 1.020 269 I CB 0.284 38.183 38.000 -0.169 0.000 1.823 269 I HN -0.200 nan 8.210 nan 0.000 0.599 270 P HA 0.153 nan 4.420 nan 0.000 0.241 270 P C -0.685 176.568 177.300 -0.078 0.000 1.760 270 P CA 0.104 63.148 63.100 -0.094 0.000 1.081 270 P CB -0.169 31.506 31.700 -0.042 0.000 1.975 271 M N 0.594 120.135 119.600 -0.097 0.000 2.593 271 M HA 0.508 4.988 4.480 -0.000 0.000 0.290 271 M C -1.675 174.581 176.300 -0.074 0.000 1.244 271 M CA -0.777 54.477 55.300 -0.077 0.000 0.857 271 M CB 2.214 34.765 32.600 -0.081 0.000 1.738 271 M HN -0.220 nan 8.290 nan 0.000 0.461 272 D N 2.227 122.602 120.400 -0.043 0.000 2.389 272 D HA 0.568 5.208 4.640 -0.000 0.000 0.247 272 D C -0.872 175.413 176.300 -0.026 0.000 1.128 272 D CA 0.877 54.864 54.000 -0.021 0.000 0.884 272 D CB 0.787 41.594 40.800 0.012 0.000 1.194 272 D HN 0.796 nan 8.370 nan 0.000 0.441 273 S N 0.686 116.371 115.700 -0.025 0.000 2.615 273 S HA 0.295 4.765 4.470 -0.000 0.000 0.269 273 S C 0.808 175.407 174.600 -0.002 0.000 1.161 273 S CA -0.733 57.457 58.200 -0.018 0.000 0.817 273 S CB 1.227 64.399 63.200 -0.048 0.000 1.131 273 S HN 0.292 nan 8.310 nan 0.000 0.467 274 T N 0.785 115.345 114.554 0.010 0.000 2.684 274 T HA 0.015 4.365 4.350 -0.000 0.000 0.267 274 T C 0.621 175.328 174.700 0.011 0.000 1.036 274 T CA 1.592 63.706 62.100 0.025 0.000 1.148 274 T CB -0.242 68.644 68.868 0.030 0.000 0.863 274 T HN 0.584 nan 8.240 nan 0.000 0.436 275 V N 2.674 122.574 119.914 -0.025 0.000 2.357 275 V HA 0.396 4.516 4.120 -0.000 0.000 0.284 275 V C -0.232 175.810 176.094 -0.087 0.000 1.018 275 V CA -0.928 61.346 62.300 -0.043 0.000 0.841 275 V CB 1.567 33.342 31.823 -0.080 0.000 0.991 275 V HN 0.072 nan 8.190 nan 0.000 0.437 276 K N 3.487 123.835 120.400 -0.087 0.000 2.206 276 K HA 0.510 4.830 4.320 -0.000 0.000 0.264 276 K C -0.685 175.707 176.600 -0.347 0.000 0.967 276 K CA -0.628 55.508 56.287 -0.252 0.000 0.844 276 K CB 1.751 34.119 32.500 -0.220 0.000 1.099 276 K HN 0.505 nan 8.250 nan 0.000 0.441 277 N N 2.196 120.577 118.700 -0.532 0.000 2.456 277 N HA 0.356 5.096 4.740 -0.000 0.000 0.288 277 N C -0.964 174.091 175.510 -0.759 0.000 1.059 277 N CA -0.189 52.604 53.050 -0.428 0.000 0.946 277 N CB 0.764 39.112 38.487 -0.232 0.000 1.150 277 N HN 0.327 nan 8.380 nan 0.000 0.479 278 Y N 0.032 120.315 120.300 -0.028 0.000 2.512 278 Y HA 0.348 4.898 4.550 -0.000 0.000 0.348 278 Y C -0.473 175.645 175.900 0.364 0.000 0.990 278 Y CA -1.016 57.142 58.100 0.097 0.000 1.033 278 Y CB 1.702 40.193 38.460 0.052 0.000 1.259 278 Y HN 0.404 nan 8.280 nan 0.000 0.461 279 F N 4.693 124.963 119.950 0.534 0.000 2.423 279 F HA 0.486 5.013 4.527 0.000 0.000 0.356 279 F C -0.590 175.335 175.800 0.207 0.000 1.170 279 F CA -0.383 57.799 58.000 0.304 0.000 1.163 279 F CB -0.140 38.991 39.000 0.219 0.000 1.318 279 F HN 0.314 nan 8.300 nan 0.000 0.569 280 I N 4.996 125.755 120.570 0.315 0.000 2.396 280 I HA 0.248 4.418 4.170 -0.000 0.000 0.292 280 I C -0.187 176.079 176.117 0.248 0.000 0.999 280 I CA -0.249 61.195 61.300 0.239 0.000 1.310 280 I CB 1.599 39.666 38.000 0.112 0.000 1.404 280 I HN 0.419 nan 8.210 nan 0.000 0.496 281 T N 3.599 118.297 114.554 0.240 0.000 2.840 281 T HA 0.168 4.518 4.350 -0.000 0.000 0.287 281 T C -0.724 174.071 174.700 0.158 0.000 0.991 281 T CA -0.563 61.663 62.100 0.210 0.000 0.964 281 T CB 1.210 70.206 68.868 0.214 0.000 0.954 281 T HN 0.464 nan 8.240 nan 0.000 0.438 282 D N 2.246 122.754 120.400 0.181 0.000 2.317 282 D HA 0.451 5.091 4.640 -0.000 0.000 0.252 282 D C 1.049 177.395 176.300 0.078 0.000 1.174 282 D CA -0.518 53.574 54.000 0.152 0.000 0.866 282 D CB 1.045 42.020 40.800 0.291 0.000 1.127 282 D HN 0.534 nan 8.370 nan 0.000 0.467 283 A N 3.672 126.508 122.820 0.027 0.000 2.119 283 A HA -0.121 4.199 4.320 -0.000 0.000 0.217 283 A C 1.815 179.397 177.584 -0.003 0.000 1.153 283 A CA 0.949 52.995 52.037 0.014 0.000 0.692 283 A CB -0.232 18.768 19.000 -0.000 0.000 0.799 283 A HN 0.590 nan 8.150 nan 0.000 0.458 284 Q N -0.069 119.715 119.800 -0.027 0.000 2.013 284 Q HA -0.070 4.270 4.340 -0.000 0.000 0.195 284 Q C 2.298 178.294 176.000 -0.007 0.000 0.974 284 Q CA 2.668 58.449 55.803 -0.037 0.000 0.826 284 Q CB -0.500 28.185 28.738 -0.089 0.000 0.895 284 Q HN 0.647 nan 8.270 nan 0.000 0.448 285 T N -3.746 110.817 114.554 0.015 0.000 2.770 285 T HA 0.213 4.563 4.350 -0.000 0.000 0.258 285 T C 1.457 176.192 174.700 0.059 0.000 1.039 285 T CA 1.042 63.172 62.100 0.050 0.000 1.143 285 T CB -0.274 68.659 68.868 0.107 0.000 0.866 285 T HN 0.544 nan 8.240 nan 0.000 0.428 286 G N 0.497 109.345 108.800 0.080 0.000 2.175 286 G HA2 -0.151 3.809 3.960 -0.000 0.000 0.182 286 G HA3 -0.151 3.809 3.960 -0.000 0.000 0.182 286 G C 0.171 175.132 174.900 0.103 0.000 1.003 286 G CA 0.230 45.377 45.100 0.080 0.000 0.666 286 G HN 0.841 nan 8.290 nan 0.000 0.506 287 S N 0.475 116.257 115.700 0.137 0.000 2.572 287 S HA 0.629 5.099 4.470 -0.000 0.000 0.279 287 S C 0.583 175.256 174.600 0.123 0.000 1.341 287 S CA 1.018 59.299 58.200 0.135 0.000 1.043 287 S CB 0.690 64.002 63.200 0.188 0.000 0.887 287 S HN 1.825 nan 8.310 nan 0.000 0.516 288 S N 3.573 119.312 115.700 0.065 0.000 2.541 288 S HA 0.679 5.149 4.470 -0.000 0.000 0.271 288 S C -1.293 173.243 174.600 -0.106 0.000 1.133 288 S CA -1.028 57.193 58.200 0.036 0.000 0.876 288 S CB 1.724 64.996 63.200 0.120 0.000 1.105 288 S HN 0.764 nan 8.310 nan 0.000 0.470 289 K N 1.120 121.381 120.400 -0.232 0.000 2.565 289 K HA 0.512 4.832 4.320 -0.000 0.000 0.251 289 K C -0.938 175.305 176.600 -0.595 0.000 0.956 289 K CA -0.761 55.317 56.287 -0.350 0.000 0.809 289 K CB 1.329 33.701 32.500 -0.213 0.000 1.267 289 K HN 1.034 nan 8.250 nan 0.000 0.438 290 C N 1.526 120.334 119.300 -0.819 0.000 2.459 290 C HA 0.530 4.990 4.460 -0.000 0.000 0.374 290 C C 1.019 175.869 174.990 -0.233 0.000 1.241 290 C CA -0.629 57.966 59.018 -0.704 0.000 2.352 290 C CB -0.278 27.029 27.740 -0.722 0.000 2.490 290 C HN 0.987 nan 8.230 nan 0.000 0.583 291 V N -0.699 119.226 119.914 0.019 0.000 5.881 291 V HA -0.141 3.979 4.120 -0.000 0.000 0.227 291 V C -0.171 175.922 176.094 -0.003 0.000 0.683 291 V CA 0.359 62.718 62.300 0.098 0.000 0.747 291 V CB -3.144 28.714 31.823 0.059 0.000 0.784 291 V HN 1.169 nan 8.190 nan 0.000 0.430 292 C N 5.205 124.521 119.300 0.026 0.000 2.271 292 C HA 0.754 5.214 4.460 -0.000 0.000 0.323 292 C C 1.117 176.125 174.990 0.029 0.000 1.245 292 C CA -0.056 58.943 59.018 -0.032 0.000 1.548 292 C CB 0.036 27.724 27.740 -0.086 0.000 2.214 292 C HN 1.314 nan 8.230 nan 0.000 0.477 293 S N 2.121 117.843 115.700 0.037 0.000 2.466 293 S HA 0.358 4.828 4.470 -0.000 0.000 0.286 293 S C -0.260 174.399 174.600 0.099 0.000 1.221 293 S CA -0.376 57.858 58.200 0.056 0.000 1.091 293 S CB -0.063 63.164 63.200 0.045 0.000 0.956 293 S HN 0.581 nan 8.310 nan 0.000 0.501 294 V N 5.635 125.619 119.914 0.117 0.000 2.398 294 V HA 0.561 4.681 4.120 -0.000 0.000 0.286 294 V C 0.033 176.189 176.094 0.103 0.000 1.026 294 V CA -0.759 61.620 62.300 0.131 0.000 0.868 294 V CB 1.208 33.174 31.823 0.237 0.000 0.982 294 V HN 0.966 nan 8.190 nan 0.000 0.443 295 I N 3.160 123.764 120.570 0.056 0.000 2.512 295 I HA 0.475 4.645 4.170 -0.000 0.000 0.287 295 I C -1.094 175.028 176.117 0.009 0.000 1.069 295 I CA -0.461 60.865 61.300 0.043 0.000 1.056 295 I CB 2.022 40.057 38.000 0.059 0.000 1.229 295 I HN 0.598 nan 8.210 nan 0.000 0.429 296 D N 8.180 128.604 120.400 0.040 0.000 2.563 296 D HA 0.339 4.979 4.640 -0.000 0.000 0.222 296 D C -0.703 175.620 176.300 0.038 0.000 1.145 296 D CA 0.047 54.075 54.000 0.047 0.000 1.001 296 D CB 0.147 41.006 40.800 0.099 0.000 1.049 296 D HN 0.457 nan 8.370 nan 0.000 0.515 297 L N 2.153 123.369 121.223 -0.011 0.000 2.357 297 L HA 0.361 4.701 4.340 -0.000 0.000 0.273 297 L C 0.649 177.518 176.870 -0.002 0.000 1.080 297 L CA -1.044 53.793 54.840 -0.004 0.000 0.803 297 L CB 1.562 43.595 42.059 -0.044 0.000 1.174 297 L HN 0.167 nan 8.230 nan 0.000 0.443 298 L N 2.295 123.533 121.223 0.026 0.000 2.453 298 L HA -0.004 4.336 4.340 -0.000 0.000 0.272 298 L C 1.199 178.072 176.870 0.006 0.000 1.182 298 L CA 0.192 55.044 54.840 0.021 0.000 0.858 298 L CB 0.724 42.809 42.059 0.043 0.000 1.120 298 L HN 0.671 nan 8.230 nan 0.000 0.474 299 L N 2.702 123.909 121.223 -0.026 0.000 2.042 299 L HA -0.240 4.100 4.340 -0.000 0.000 0.210 299 L C 1.641 178.505 176.870 -0.010 0.000 1.076 299 L CA 1.597 56.421 54.840 -0.027 0.000 0.749 299 L CB -0.215 41.781 42.059 -0.105 0.000 0.893 299 L HN 0.780 nan 8.230 nan 0.000 0.432 300 D N -0.178 120.216 120.400 -0.010 0.000 2.158 300 D HA -0.210 4.430 4.640 -0.000 0.000 0.197 300 D C 1.618 177.917 176.300 -0.001 0.000 0.995 300 D CA 1.461 55.459 54.000 -0.004 0.000 0.846 300 D CB -0.119 40.698 40.800 0.029 0.000 0.941 300 D HN 0.377 nan 8.370 nan 0.000 0.456 301 D N -0.673 119.739 120.400 0.020 0.000 2.097 301 D HA -0.116 4.524 4.640 -0.000 0.000 0.197 301 D C 1.565 177.761 176.300 -0.172 0.000 0.984 301 D CA 0.496 54.485 54.000 -0.018 0.000 0.826 301 D CB -0.333 40.479 40.800 0.020 0.000 0.973 301 D HN 0.135 nan 8.370 nan 0.000 0.460 302 F N 1.216 121.010 119.950 -0.261 0.000 2.146 302 F HA -0.146 4.381 4.527 0.000 0.000 0.298 302 F C 2.031 177.646 175.800 -0.308 0.000 1.096 302 F CA 0.765 58.585 58.000 -0.300 0.000 1.275 302 F CB -0.431 38.431 39.000 -0.229 0.000 1.008 302 F HN -0.191 nan 8.300 nan 0.000 0.480 303 V N 0.546 120.230 119.914 -0.384 0.000 2.332 303 V HA -0.332 3.788 4.120 -0.000 0.000 0.248 303 V C 2.449 178.278 176.094 -0.441 0.000 1.055 303 V CA 2.294 64.310 62.300 -0.474 0.000 1.038 303 V CB -0.780 30.892 31.823 -0.252 0.000 0.651 303 V HN 0.440 nan 8.190 nan 0.000 0.450 304 E N 0.076 120.109 120.200 -0.278 0.000 2.085 304 E HA -0.219 4.131 4.350 -0.000 0.000 0.194 304 E C 2.205 178.649 176.600 -0.261 0.000 0.994 304 E CA 1.731 58.017 56.400 -0.190 0.000 0.801 304 E CB -0.058 29.623 29.700 -0.031 0.000 0.743 304 E HN 0.554 nan 8.360 nan 0.000 0.453 305 I N 0.593 120.933 120.570 -0.383 0.000 2.179 305 I HA -0.241 3.929 4.170 -0.000 0.000 0.242 305 I C 2.629 178.438 176.117 -0.513 0.000 1.088 305 I CA 0.984 62.041 61.300 -0.405 0.000 1.357 305 I CB -0.805 36.931 38.000 -0.441 0.000 1.051 305 I HN 0.259 nan 8.210 nan 0.000 0.409 306 I N 0.827 120.922 120.570 -0.792 0.000 2.406 306 I HA -0.171 3.999 4.170 -0.000 0.000 0.249 306 I C 2.439 178.172 176.117 -0.640 0.000 1.122 306 I CA 1.495 62.253 61.300 -0.903 0.000 1.431 306 I CB -0.278 36.939 38.000 -1.304 0.000 1.087 306 I HN 0.037 nan 8.210 nan 0.000 0.424 307 K N -0.114 119.934 120.400 -0.586 0.000 2.288 307 K HA 0.010 4.330 4.320 -0.000 0.000 0.201 307 K C 1.381 177.897 176.600 -0.140 0.000 1.048 307 K CA 1.165 57.259 56.287 -0.322 0.000 0.956 307 K CB -0.092 32.240 32.500 -0.280 0.000 0.746 307 K HN 0.415 nan 8.250 nan 0.000 0.461 308 S N 0.614 116.216 115.700 -0.165 0.000 2.768 308 S HA 0.115 4.585 4.470 -0.000 0.000 0.246 308 S C -0.051 174.503 174.600 -0.077 0.000 1.006 308 S CA -0.460 57.686 58.200 -0.089 0.000 1.075 308 S CB 0.104 63.265 63.200 -0.066 0.000 0.786 308 S HN 0.037 nan 8.310 nan 0.000 0.468 309 Q N 1.791 121.545 119.800 -0.078 0.000 2.330 309 Q HA 0.418 4.758 4.340 -0.000 0.000 0.269 309 Q C -1.439 174.552 176.000 -0.016 0.000 1.022 309 Q CA -0.386 55.382 55.803 -0.058 0.000 0.796 309 Q CB 1.726 30.391 28.738 -0.122 0.000 1.271 309 Q HN 0.374 nan 8.270 nan 0.000 0.450 310 D N 2.910 123.304 120.400 -0.010 0.000 2.358 310 D HA 0.100 4.740 4.640 -0.000 0.000 0.258 310 D C -0.525 175.768 176.300 -0.011 0.000 1.223 310 D CA 0.214 54.209 54.000 -0.008 0.000 0.886 310 D CB 0.576 41.374 40.800 -0.003 0.000 1.120 310 D HN 0.598 nan 8.370 nan 0.000 0.482 311 L N 3.704 124.910 121.223 -0.028 0.000 3.073 311 L HA 0.200 4.540 4.340 -0.000 0.000 0.242 311 L C 1.463 178.308 176.870 -0.041 0.000 1.317 311 L CA -0.364 54.451 54.840 -0.043 0.000 1.081 311 L CB 0.046 42.048 42.059 -0.094 0.000 1.456 311 L HN 0.371 nan 8.230 nan 0.000 0.525 312 S N -0.218 115.467 115.700 -0.024 0.000 2.339 312 S HA 0.095 4.565 4.470 -0.000 0.000 0.213 312 S C 1.004 175.596 174.600 -0.013 0.000 1.033 312 S CA 0.075 58.263 58.200 -0.020 0.000 0.950 312 S CB 0.324 63.516 63.200 -0.014 0.000 0.893 312 S HN 0.123 nan 8.310 nan 0.000 0.492 313 V N 4.622 124.534 119.914 -0.004 0.000 2.673 313 V HA 0.026 4.146 4.120 -0.000 0.000 0.303 313 V C 1.628 177.724 176.094 0.002 0.000 1.046 313 V CA -0.164 62.138 62.300 0.002 0.000 1.126 313 V CB 0.337 32.166 31.823 0.010 0.000 0.934 313 V HN 0.461 nan 8.190 nan 0.000 0.487 314 I N 3.110 123.681 120.570 0.001 0.000 2.091 314 I HA -0.130 4.040 4.170 -0.000 0.000 0.239 314 I C 1.178 177.298 176.117 0.005 0.000 1.061 314 I CA 1.833 63.133 61.300 0.000 0.000 1.317 314 I CB -0.887 37.114 38.000 0.001 0.000 1.031 314 I HN 0.860 nan 8.210 nan 0.000 0.401 315 S N 0.433 116.141 115.700 0.012 0.000 2.521 315 S HA 0.712 5.182 4.470 -0.000 0.000 0.295 315 S C -0.583 174.035 174.600 0.030 0.000 1.098 315 S CA -0.877 57.333 58.200 0.017 0.000 0.999 315 S CB 3.199 66.409 63.200 0.016 0.000 1.034 315 S HN 0.166 nan 8.310 nan 0.000 0.483 316 K N 1.016 121.442 120.400 0.044 0.000 2.512 316 K HA 0.678 4.998 4.320 -0.000 0.000 0.263 316 K C -1.617 175.030 176.600 0.078 0.000 0.966 316 K CA -0.937 55.386 56.287 0.060 0.000 0.851 316 K CB 2.433 34.974 32.500 0.069 0.000 1.395 316 K HN 0.490 nan 8.250 nan 0.000 0.440 317 V N 2.278 122.239 119.914 0.079 0.000 2.370 317 V HA 0.373 4.493 4.120 -0.000 0.000 0.283 317 V C -0.753 175.416 176.094 0.125 0.000 1.023 317 V CA -0.783 61.571 62.300 0.091 0.000 0.857 317 V CB 1.460 33.321 31.823 0.063 0.000 0.985 317 V HN 0.418 nan 8.190 nan 0.000 0.443 318 V N 5.592 125.618 119.914 0.187 0.000 2.444 318 V HA 0.463 4.583 4.120 -0.000 0.000 0.294 318 V C -0.104 176.145 176.094 0.258 0.000 1.022 318 V CA -1.086 61.352 62.300 0.230 0.000 0.850 318 V CB 1.902 33.919 31.823 0.323 0.000 0.992 318 V HN 0.716 nan 8.190 nan 0.000 0.426 319 K N 4.213 124.725 120.400 0.186 0.000 2.262 319 K HA 0.542 4.862 4.320 -0.000 0.000 0.282 319 K C -0.757 175.966 176.600 0.205 0.000 1.066 319 K CA -0.271 56.121 56.287 0.175 0.000 0.901 319 K CB 1.784 34.350 32.500 0.110 0.000 1.089 319 K HN 0.446 nan 8.250 nan 0.000 0.476 320 V N 2.319 122.400 119.914 0.277 0.000 2.555 320 V HA 0.255 4.375 4.120 -0.000 0.000 0.302 320 V C 0.106 176.325 176.094 0.208 0.000 1.038 320 V CA -0.925 61.526 62.300 0.253 0.000 0.887 320 V CB 1.852 33.848 31.823 0.288 0.000 0.991 320 V HN 0.646 nan 8.190 nan 0.000 0.434 321 T N 6.110 120.767 114.554 0.172 0.000 2.794 321 T HA 0.628 4.978 4.350 -0.000 0.000 0.304 321 T C -0.237 174.511 174.700 0.079 0.000 0.973 321 T CA 0.123 62.283 62.100 0.101 0.000 0.972 321 T CB -0.270 68.628 68.868 0.050 0.000 0.952 321 T HN 0.423 nan 8.240 nan 0.000 0.509 322 I N 2.433 123.035 120.570 0.053 0.000 2.436 322 I HA 0.307 4.477 4.170 -0.000 0.000 0.289 322 I C -0.422 175.656 176.117 -0.066 0.000 1.010 322 I CA -0.923 60.377 61.300 -0.001 0.000 1.098 322 I CB 1.538 39.586 38.000 0.079 0.000 1.266 322 I HN 0.404 nan 8.210 nan 0.000 0.434 323 D N 5.942 126.214 120.400 -0.214 0.000 2.697 323 D HA -0.264 4.376 4.640 -0.000 0.000 0.238 323 D C -0.141 176.123 176.300 -0.059 0.000 1.152 323 D CA 0.980 54.907 54.000 -0.122 0.000 0.666 323 D CB -1.090 39.761 40.800 0.083 0.000 1.037 323 D HN 0.675 nan 8.370 nan 0.000 0.423 324 Y N -4.253 116.012 120.300 -0.057 0.000 4.705 324 Y HA -0.318 4.232 4.550 -0.000 0.000 0.226 324 Y C 1.124 177.024 175.900 0.001 0.000 1.039 324 Y CA 0.811 58.892 58.100 -0.032 0.000 1.968 324 Y CB -1.828 36.621 38.460 -0.018 0.000 1.614 324 Y HN 0.513 nan 8.280 nan 0.000 0.619 325 A N 0.116 123.000 122.820 0.107 0.000 2.340 325 A HA 0.629 4.949 4.320 -0.000 0.000 0.331 325 A C -0.058 177.563 177.584 0.062 0.000 1.140 325 A CA -0.710 51.376 52.037 0.080 0.000 0.801 325 A CB 1.039 20.075 19.000 0.060 0.000 1.234 325 A HN 0.245 nan 8.150 nan 0.000 0.469 326 E N 2.122 122.355 120.200 0.057 0.000 2.044 326 E HA 0.328 4.678 4.350 -0.000 0.000 0.282 326 E C -0.864 175.756 176.600 0.033 0.000 1.031 326 E CA -0.383 56.051 56.400 0.057 0.000 0.824 326 E CB 0.313 30.045 29.700 0.054 0.000 1.076 326 E HN 0.468 nan 8.360 nan 0.000 0.395 327 I N 3.026 123.622 120.570 0.043 0.000 2.331 327 I HA 0.156 4.326 4.170 -0.000 0.000 0.292 327 I C 0.489 176.573 176.117 -0.055 0.000 0.998 327 I CA -0.397 60.874 61.300 -0.049 0.000 1.267 327 I CB 1.183 39.138 38.000 -0.075 0.000 1.386 327 I HN 0.306 nan 8.210 nan 0.000 0.476 328 S N 6.126 121.736 115.700 -0.150 0.000 2.562 328 S HA 0.631 5.101 4.470 -0.000 0.000 0.275 328 S C -0.497 173.920 174.600 -0.305 0.000 1.281 328 S CA -0.193 57.947 58.200 -0.100 0.000 1.045 328 S CB 0.666 63.830 63.200 -0.060 0.000 0.962 328 S HN 0.306 nan 8.310 nan 0.000 0.503 329 F N 1.337 121.245 119.950 -0.071 0.000 2.593 329 F HA 0.588 5.115 4.527 0.000 0.000 0.320 329 F C -0.064 175.639 175.800 -0.163 0.000 1.060 329 F CA -0.997 56.871 58.000 -0.220 0.000 0.940 329 F CB 1.702 40.439 39.000 -0.439 0.000 1.268 329 F HN 0.324 nan 8.300 nan 0.000 0.475 330 M N 3.478 123.071 119.600 -0.012 0.000 2.114 330 M HA 0.619 5.099 4.480 -0.000 0.000 0.332 330 M C -1.060 175.158 176.300 -0.135 0.000 1.014 330 M CA -0.310 54.973 55.300 -0.029 0.000 0.956 330 M CB 1.128 33.769 32.600 0.068 0.000 1.551 330 M HN 0.489 nan 8.290 nan 0.000 0.427 331 L N 4.306 125.568 121.223 0.065 0.000 2.287 331 L HA 0.967 5.307 4.340 -0.000 0.000 0.287 331 L C -0.680 176.219 176.870 0.049 0.000 1.022 331 L CA -0.342 54.614 54.840 0.192 0.000 0.814 331 L CB -0.062 42.185 42.059 0.313 0.000 1.217 331 L HN 0.943 nan 8.230 nan 0.000 0.420 332 W N 1.286 122.588 121.300 0.002 0.000 2.606 332 W HA 0.645 5.305 4.660 -0.000 0.000 0.332 332 W C -0.512 176.004 176.519 -0.006 0.000 1.052 332 W CA -1.306 56.028 57.345 -0.019 0.000 1.223 332 W CB 1.105 30.530 29.460 -0.057 0.000 1.383 332 W HN 1.098 nan 8.180 nan 0.000 0.524 333 C N 3.027 122.320 119.300 -0.011 0.000 2.642 333 C HA 0.829 5.289 4.460 -0.000 0.000 0.344 333 C C 0.400 175.374 174.990 -0.026 0.000 1.110 333 C CA -0.868 58.134 59.018 -0.026 0.000 1.298 333 C CB 0.806 28.526 27.740 -0.033 0.000 1.827 333 C HN 1.131 nan 8.230 nan 0.000 0.467 334 K N 1.373 121.754 120.400 -0.032 0.000 2.389 334 K HA 0.560 4.880 4.320 -0.000 0.000 0.261 334 K C 0.010 176.587 176.600 -0.037 0.000 1.014 334 K CA -0.185 56.086 56.287 -0.027 0.000 0.920 334 K CB 0.116 32.605 32.500 -0.018 0.000 1.149 334 K HN 0.840 nan 8.250 nan 0.000 0.444 335 D N 2.258 122.638 120.400 -0.034 0.000 2.904 335 D HA -0.196 4.444 4.640 -0.000 0.000 0.231 335 D C 1.180 177.447 176.300 -0.055 0.000 1.185 335 D CA 2.392 56.369 54.000 -0.037 0.000 0.783 335 D CB -1.275 39.507 40.800 -0.030 0.000 0.961 335 D HN 1.654 nan 8.370 nan 0.000 0.409 336 G N -1.541 107.221 108.800 -0.064 0.000 2.304 336 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.252 336 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.252 336 G C 0.376 175.190 174.900 -0.143 0.000 1.014 336 G CA 1.368 46.414 45.100 -0.090 0.000 0.619 336 G HN 1.298 nan 8.290 nan 0.000 0.525 337 H N -0.893 118.094 119.070 -0.137 0.000 2.544 337 H HA 0.989 5.545 4.556 -0.000 0.000 0.342 337 H C 0.496 175.727 175.328 -0.161 0.000 1.185 337 H CA 0.077 56.010 56.048 -0.191 0.000 1.264 337 H CB 1.196 30.876 29.762 -0.137 0.000 1.607 337 H HN 1.591 nan 8.280 nan 0.000 0.550 338 V N 0.720 120.521 119.914 -0.189 0.000 2.461 338 V HA 0.624 4.744 4.120 -0.000 0.000 0.275 338 V C 0.852 176.936 176.094 -0.016 0.000 1.047 338 V CA 0.472 62.725 62.300 -0.078 0.000 0.955 338 V CB -0.312 31.508 31.823 -0.005 0.000 0.988 338 V HN 1.282 nan 8.190 nan 0.000 0.471 339 E N 3.093 123.290 120.200 -0.004 0.000 2.065 339 E HA 0.349 4.699 4.350 -0.000 0.000 0.191 339 E C 1.195 177.808 176.600 0.022 0.000 0.960 339 E CA 1.421 57.826 56.400 0.007 0.000 0.824 339 E CB 0.012 29.710 29.700 -0.004 0.000 0.793 339 E HN 0.919 nan 8.360 nan 0.000 0.459 340 T N -1.772 112.779 114.554 -0.006 0.000 2.853 340 T HA 0.552 4.902 4.350 -0.000 0.000 0.311 340 T C -2.239 172.415 174.700 -0.077 0.000 1.307 340 T CA -0.416 61.653 62.100 -0.051 0.000 1.019 340 T CB 0.988 69.783 68.868 -0.122 0.000 1.264 340 T HN 0.367 nan 8.240 nan 0.000 0.497 341 F N 5.354 125.117 119.950 -0.311 0.000 2.730 341 F HA 0.643 5.170 4.527 -0.000 0.000 0.335 341 F C -1.520 174.140 175.800 -0.233 0.000 1.212 341 F CA -0.558 57.284 58.000 -0.264 0.000 1.016 341 F CB 0.880 39.832 39.000 -0.080 0.000 1.290 341 F HN 0.733 nan 8.300 nan 0.000 0.495 342 Y N 3.682 123.737 120.300 -0.409 0.000 2.670 342 Y HA 0.848 5.398 4.550 0.000 0.000 0.334 342 Y C -3.168 172.601 175.900 -0.219 0.000 1.185 342 Y CA -2.936 54.974 58.100 -0.316 0.000 1.053 342 Y CB 1.152 39.408 38.460 -0.339 0.000 1.298 342 Y HN 0.200 nan 8.280 nan 0.000 0.459 343 P HA 0.722 nan 4.420 nan 0.000 0.281 343 P C -0.698 176.486 177.300 -0.195 0.000 1.281 343 P CA 0.155 62.974 63.100 -0.468 0.000 0.811 343 P CB 1.490 32.759 31.700 -0.718 0.000 1.154 344 K N 0.000 120.267 120.400 -0.222 0.000 2.780 344 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 344 K CA 0.000 56.206 56.287 -0.135 0.000 0.838 344 K CB 0.000 32.431 32.500 -0.115 0.000 1.064 344 K HN 0.000 nan 8.250 nan 0.000 0.543