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 1rdy_1_A DATA FIRST_RESID 1 DATA SEQUENCE TDQAAFDTNI VTLTRFVMEQ GRKARGTGEM TQLLNSLCTA VKAISTAVRK DATA SEQUENCE AGIAHLYGIA GSTNVTGDQV KKLDVLSNDL VINVLKSSFA TCVLVTEEDK DATA SEQUENCE NAIIVEPEKR GKYVVCFDPL DGSSNIDCLV SIGTIFGIYR KNSTDEPSEK DATA SEQUENCE DALQPGRNLV AAGYALYGSA TMLVLAMVNG VNCFMLDPAI GEFILVDRNV DATA SEQUENCE KIKKKGSIYS INEGYAKEFD PAITEYIQRK KFPPDNSAPY GAAYVGSMVA DATA SEQUENCE DVHRTLVYGG IFMYPANKKS PKGKLRLLYE CNPMAYVMEK AGGLATTGKE DATA SEQUENCE AVLDIVPTDI HQRAPIILGS PEDVTELLEI YQKHAAK 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 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.731 174.700 0.052 0.000 1.109 1 T CA 0.000 62.132 62.100 0.053 0.000 1.349 1 T CB 0.000 68.920 68.868 0.087 0.000 0.612 2 D N 2.419 122.834 120.400 0.026 0.000 2.943 2 D HA 0.195 4.835 4.640 -0.000 0.000 0.347 2 D C -0.548 175.729 176.300 -0.039 0.000 1.305 2 D CA -0.344 53.660 54.000 0.007 0.000 0.870 2 D CB 0.440 41.239 40.800 -0.002 0.000 1.081 2 D HN 0.152 nan 8.370 nan 0.000 0.492 3 Q N 0.671 120.436 119.800 -0.058 0.000 2.394 3 Q HA 0.487 4.827 4.340 -0.000 0.000 0.259 3 Q C 0.076 175.743 176.000 -0.554 0.000 1.021 3 Q CA -0.441 55.207 55.803 -0.259 0.000 0.805 3 Q CB 1.716 30.303 28.738 -0.251 0.000 1.226 3 Q HN 0.339 nan 8.270 nan 0.000 0.476 4 A N 1.560 124.128 122.820 -0.420 0.000 2.411 4 A HA 0.511 4.831 4.320 -0.000 0.000 0.251 4 A C 0.462 177.721 177.584 -0.542 0.000 1.317 4 A CA 0.338 52.151 52.037 -0.374 0.000 0.904 4 A CB 0.279 19.195 19.000 -0.141 0.000 0.993 4 A HN 0.467 nan 8.150 nan 0.000 0.504 5 A N 0.129 122.420 122.820 -0.882 0.000 2.876 5 A HA 0.626 4.946 4.320 -0.000 0.000 0.309 5 A C -0.977 176.267 177.584 -0.567 0.000 1.168 5 A CA -0.436 51.265 52.037 -0.561 0.000 0.762 5 A CB -0.007 18.831 19.000 -0.269 0.000 1.262 5 A HN 0.204 nan 8.150 nan 0.000 0.435 6 F N 1.058 121.023 119.950 0.025 0.000 2.421 6 F HA 0.518 5.045 4.527 -0.000 0.000 0.337 6 F C 0.419 176.239 175.800 0.034 0.000 1.105 6 F CA -0.663 57.352 58.000 0.026 0.000 1.049 6 F CB 1.710 40.724 39.000 0.023 0.000 1.139 6 F HN 0.434 nan 8.300 nan 0.000 0.479 7 D N 0.830 121.354 120.400 0.208 0.000 2.599 7 D HA 0.074 4.713 4.640 -0.000 0.000 0.249 7 D C 1.159 177.518 176.300 0.097 0.000 1.313 7 D CA 0.254 54.328 54.000 0.123 0.000 0.815 7 D CB 0.553 41.399 40.800 0.075 0.000 1.077 7 D HN 0.507 nan 8.370 nan 0.000 0.492 8 T N 0.260 114.880 114.554 0.109 0.000 3.057 8 T HA 0.052 4.402 4.350 -0.000 0.000 0.254 8 T C 0.958 175.685 174.700 0.046 0.000 1.094 8 T CA 0.263 62.402 62.100 0.065 0.000 1.088 8 T CB 0.448 69.349 68.868 0.054 0.000 0.934 8 T HN 0.082 nan 8.240 nan 0.000 0.497 9 N N 0.629 119.364 118.700 0.058 0.000 2.514 9 N HA 0.446 5.186 4.740 -0.000 0.000 0.299 9 N C -0.734 174.811 175.510 0.058 0.000 1.292 9 N CA -0.776 52.302 53.050 0.046 0.000 0.963 9 N CB 0.590 39.105 38.487 0.045 0.000 1.124 9 N HN 0.111 nan 8.380 nan 0.000 0.580 10 I N 0.648 121.253 120.570 0.059 0.000 2.378 10 I HA 0.358 4.528 4.170 -0.000 0.000 0.291 10 I C -1.393 174.780 176.117 0.093 0.000 0.992 10 I CA -0.704 60.638 61.300 0.068 0.000 1.154 10 I CB 0.822 38.854 38.000 0.053 0.000 1.315 10 I HN -0.009 nan 8.210 nan 0.000 0.448 11 V N 6.265 126.252 119.914 0.122 0.000 2.378 11 V HA 0.361 4.481 4.120 -0.000 0.000 0.288 11 V C 0.361 176.578 176.094 0.205 0.000 1.016 11 V CA -0.528 61.876 62.300 0.172 0.000 0.840 11 V CB 1.649 33.604 31.823 0.220 0.000 0.994 11 V HN 0.840 nan 8.190 nan 0.000 0.431 12 T N 1.894 116.552 114.554 0.172 0.000 2.902 12 T HA 0.445 4.794 4.350 -0.000 0.000 0.280 12 T C 0.971 175.727 174.700 0.093 0.000 0.992 12 T CA -0.511 61.677 62.100 0.146 0.000 1.015 12 T CB 1.517 70.437 68.868 0.087 0.000 1.044 12 T HN 0.310 nan 8.240 nan 0.000 0.520 13 L N 1.441 122.609 121.223 -0.092 0.000 2.042 13 L HA -0.006 4.334 4.340 -0.000 0.000 0.210 13 L C 2.613 179.400 176.870 -0.137 0.000 1.076 13 L CA 2.161 56.707 54.840 -0.490 0.000 0.749 13 L CB -1.439 40.245 42.059 -0.625 0.000 0.893 13 L HN 0.972 nan 8.230 nan 0.000 0.432 14 T N -0.552 113.978 114.554 -0.039 0.000 2.746 14 T HA -0.228 4.122 4.350 -0.000 0.000 0.267 14 T C 1.971 176.691 174.700 0.034 0.000 1.039 14 T CA 1.670 63.768 62.100 -0.004 0.000 1.142 14 T CB -0.284 68.585 68.868 0.002 0.000 0.866 14 T HN 0.379 nan 8.240 nan 0.000 0.444 15 R N -0.003 120.538 120.500 0.069 0.000 2.070 15 R HA -0.078 4.261 4.340 -0.000 0.000 0.233 15 R C 2.259 178.625 176.300 0.111 0.000 1.137 15 R CA 1.399 57.548 56.100 0.082 0.000 0.945 15 R CB -0.567 29.795 30.300 0.103 0.000 0.845 15 R HN 0.395 nan 8.270 nan 0.000 0.430 16 F N 1.058 121.011 119.950 0.006 0.000 2.043 16 F HA -0.272 4.255 4.527 -0.000 0.000 0.297 16 F C 1.997 177.791 175.800 -0.010 0.000 1.121 16 F CA 1.984 60.003 58.000 0.031 0.000 1.199 16 F CB -0.579 38.474 39.000 0.088 0.000 0.968 16 F HN -0.152 nan 8.300 nan 0.000 0.478 17 V N 0.549 120.549 119.914 0.143 0.000 2.255 17 V HA -0.376 3.743 4.120 -0.000 0.000 0.247 17 V C 2.396 178.426 176.094 -0.106 0.000 1.051 17 V CA 2.330 64.625 62.300 -0.009 0.000 1.018 17 V CB -0.747 31.085 31.823 0.016 0.000 0.641 17 V HN 0.539 nan 8.190 nan 0.000 0.445 18 M N -0.055 119.510 119.600 -0.058 0.000 2.080 18 M HA -0.170 4.309 4.480 -0.000 0.000 0.260 18 M C 2.042 178.296 176.300 -0.078 0.000 1.068 18 M CA 1.811 57.079 55.300 -0.054 0.000 1.109 18 M CB -0.625 31.961 32.600 -0.024 0.000 1.342 18 M HN 0.301 nan 8.290 nan 0.000 0.405 19 E N -0.232 119.908 120.200 -0.100 0.000 2.051 19 E HA -0.212 4.138 4.350 -0.000 0.000 0.192 19 E C 2.044 178.551 176.600 -0.155 0.000 0.991 19 E CA 1.235 57.570 56.400 -0.108 0.000 0.799 19 E CB -0.568 29.069 29.700 -0.105 0.000 0.748 19 E HN 0.594 nan 8.360 nan 0.000 0.449 20 Q N -0.275 119.363 119.800 -0.270 0.000 2.297 20 Q HA -0.104 4.236 4.340 -0.000 0.000 0.208 20 Q C 2.083 177.999 176.000 -0.140 0.000 0.981 20 Q CA 1.356 57.004 55.803 -0.259 0.000 0.876 20 Q CB -0.536 27.961 28.738 -0.401 0.000 0.921 20 Q HN 0.382 nan 8.270 nan 0.000 0.446 21 G N 0.146 108.880 108.800 -0.110 0.000 2.426 21 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.214 21 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.214 21 G C 1.569 176.443 174.900 -0.044 0.000 1.156 21 G CA 0.072 45.135 45.100 -0.063 0.000 0.802 21 G HN 0.257 nan 8.290 nan 0.000 0.534 22 R N 0.587 121.058 120.500 -0.048 0.000 2.073 22 R HA 0.006 4.346 4.340 -0.000 0.000 0.234 22 R C 2.601 178.882 176.300 -0.031 0.000 1.134 22 R CA 1.398 57.479 56.100 -0.032 0.000 0.952 22 R CB -0.225 30.057 30.300 -0.030 0.000 0.850 22 R HN 0.263 nan 8.270 nan 0.000 0.433 23 K N 0.474 120.848 120.400 -0.044 0.000 2.009 23 K HA -0.105 4.215 4.320 -0.000 0.000 0.210 23 K C 2.024 178.608 176.600 -0.027 0.000 1.049 23 K CA 1.559 57.822 56.287 -0.039 0.000 0.929 23 K CB -0.200 32.266 32.500 -0.057 0.000 0.714 23 K HN 0.148 nan 8.250 nan 0.000 0.440 24 A N 1.072 123.874 122.820 -0.029 0.000 2.239 24 A HA -0.046 4.274 4.320 -0.000 0.000 0.209 24 A C 0.170 177.753 177.584 -0.002 0.000 1.171 24 A CA 0.274 52.304 52.037 -0.012 0.000 0.768 24 A CB -0.418 18.576 19.000 -0.011 0.000 0.790 24 A HN 0.344 nan 8.150 nan 0.000 0.478 25 R N -1.199 119.297 120.500 -0.006 0.000 3.251 25 R HA -0.170 4.170 4.340 -0.000 0.000 0.249 25 R C 0.639 176.945 176.300 0.009 0.000 0.949 25 R CA 0.218 56.318 56.100 0.000 0.000 0.645 25 R CB -2.160 28.142 30.300 0.002 0.000 1.065 25 R HN 0.637 nan 8.270 nan 0.000 0.452 26 G N -0.495 108.311 108.800 0.009 0.000 2.537 26 G HA2 0.255 4.215 3.960 -0.000 0.000 0.273 26 G HA3 0.255 4.215 3.960 -0.000 0.000 0.273 26 G C 1.151 176.065 174.900 0.024 0.000 1.189 26 G CA 0.015 45.131 45.100 0.026 0.000 0.881 26 G HN 0.292 nan 8.290 nan 0.000 0.535 27 T N -2.847 111.730 114.554 0.038 0.000 3.085 27 T HA 0.295 4.645 4.350 -0.000 0.000 0.263 27 T C 1.723 176.440 174.700 0.029 0.000 1.127 27 T CA 1.068 63.186 62.100 0.030 0.000 1.103 27 T CB 0.043 68.932 68.868 0.035 0.000 0.921 27 T HN 2.093 nan 8.240 nan 0.000 0.510 28 G N 0.981 109.802 108.800 0.034 0.000 2.144 28 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.218 28 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.218 28 G C 0.441 175.366 174.900 0.041 0.000 0.988 28 G CA 0.454 45.568 45.100 0.024 0.000 0.659 28 G HN 0.590 nan 8.290 nan 0.000 0.522 29 E N -0.541 119.710 120.200 0.085 0.000 2.086 29 E HA 0.168 4.518 4.350 -0.000 0.000 0.190 29 E C 2.397 179.057 176.600 0.100 0.000 0.975 29 E CA 0.833 57.313 56.400 0.135 0.000 0.813 29 E CB -0.117 29.711 29.700 0.214 0.000 0.768 29 E HN 0.556 nan 8.360 nan 0.000 0.457 30 M N 0.289 119.917 119.600 0.048 0.000 2.229 30 M HA -0.119 4.361 4.480 -0.000 0.000 0.264 30 M C 1.783 177.984 176.300 -0.164 0.000 1.063 30 M CA 1.366 56.525 55.300 -0.234 0.000 1.114 30 M CB 0.083 32.481 32.600 -0.336 0.000 1.387 30 M HN 0.094 nan 8.290 nan 0.000 0.420 31 T N 0.228 114.735 114.554 -0.079 0.000 2.777 31 T HA -0.135 4.215 4.350 -0.000 0.000 0.266 31 T C 1.751 176.413 174.700 -0.064 0.000 1.040 31 T CA 0.995 63.053 62.100 -0.071 0.000 1.141 31 T CB -0.145 68.697 68.868 -0.043 0.000 0.868 31 T HN 0.403 nan 8.240 nan 0.000 0.444 32 Q N 0.414 120.194 119.800 -0.034 0.000 2.170 32 Q HA 0.007 4.347 4.340 -0.000 0.000 0.203 32 Q C 2.323 178.290 176.000 -0.056 0.000 0.976 32 Q CA 0.827 56.619 55.803 -0.019 0.000 0.858 32 Q CB -0.607 28.151 28.738 0.032 0.000 0.907 32 Q HN 0.379 nan 8.270 nan 0.000 0.433 33 L N 0.282 121.451 121.223 -0.090 0.000 1.988 33 L HA -0.122 4.218 4.340 -0.000 0.000 0.207 33 L C 2.140 178.889 176.870 -0.203 0.000 1.071 33 L CA 1.545 56.295 54.840 -0.149 0.000 0.744 33 L CB -0.804 41.125 42.059 -0.218 0.000 0.893 33 L HN 0.155 nan 8.230 nan 0.000 0.433 34 L N -0.475 120.621 121.223 -0.212 0.000 2.127 34 L HA -0.246 4.094 4.340 -0.000 0.000 0.211 34 L C 2.133 178.888 176.870 -0.191 0.000 1.089 34 L CA 1.672 56.375 54.840 -0.229 0.000 0.757 34 L CB -0.665 41.289 42.059 -0.175 0.000 0.899 34 L HN 0.466 nan 8.230 nan 0.000 0.434 35 N N -1.161 117.459 118.700 -0.133 0.000 2.331 35 N HA -0.116 4.624 4.740 -0.000 0.000 0.180 35 N C 1.867 177.319 175.510 -0.097 0.000 1.019 35 N CA 0.947 53.940 53.050 -0.095 0.000 0.881 35 N CB 0.142 38.594 38.487 -0.059 0.000 0.972 35 N HN 0.172 nan 8.380 nan 0.000 0.435 36 S N 0.692 116.319 115.700 -0.120 0.000 2.387 36 S HA 0.049 4.519 4.470 -0.000 0.000 0.226 36 S C 1.896 176.396 174.600 -0.167 0.000 1.026 36 S CA 0.525 58.650 58.200 -0.125 0.000 0.972 36 S CB -0.060 63.063 63.200 -0.129 0.000 0.814 36 S HN 0.236 nan 8.310 nan 0.000 0.477 37 L N 0.796 121.873 121.223 -0.244 0.000 2.017 37 L HA -0.161 4.179 4.340 -0.000 0.000 0.208 37 L C 2.808 179.567 176.870 -0.186 0.000 1.073 37 L CA 1.044 55.693 54.840 -0.319 0.000 0.745 37 L CB -0.686 41.024 42.059 -0.582 0.000 0.894 37 L HN 0.476 nan 8.230 nan 0.000 0.432 38 C N -0.040 119.173 119.300 -0.146 0.000 2.398 38 C HA -0.229 4.231 4.460 -0.000 0.000 0.276 38 C C 2.939 177.976 174.990 0.078 0.000 1.222 38 C CA 1.964 60.984 59.018 0.005 0.000 1.746 38 C CB -0.759 26.978 27.740 -0.005 0.000 2.039 38 C HN 0.534 nan 8.230 nan 0.000 0.470 39 T N 0.618 115.171 114.554 -0.001 0.000 2.867 39 T HA -0.006 4.344 4.350 -0.000 0.000 0.268 39 T C 2.086 176.781 174.700 -0.009 0.000 1.057 39 T CA 1.530 63.627 62.100 -0.005 0.000 1.136 39 T CB -0.460 68.390 68.868 -0.031 0.000 0.874 39 T HN 0.735 nan 8.240 nan 0.000 0.466 40 A N 1.022 123.820 122.820 -0.037 0.000 1.855 40 A HA -0.027 4.292 4.320 -0.000 0.000 0.215 40 A C 2.571 180.172 177.584 0.029 0.000 1.191 40 A CA 1.251 53.263 52.037 -0.043 0.000 0.613 40 A CB -1.089 17.842 19.000 -0.115 0.000 0.829 40 A HN 0.318 nan 8.150 nan 0.000 0.442 41 V N 0.405 120.373 119.914 0.091 0.000 2.287 41 V HA -0.317 3.803 4.120 -0.000 0.000 0.248 41 V C 2.515 178.741 176.094 0.220 0.000 1.053 41 V CA 2.471 64.914 62.300 0.237 0.000 1.027 41 V CB -0.700 31.306 31.823 0.306 0.000 0.646 41 V HN 0.546 nan 8.190 nan 0.000 0.447 42 K N -0.146 120.353 120.400 0.165 0.000 2.063 42 K HA -0.197 4.123 4.320 -0.000 0.000 0.208 42 K C 2.276 178.872 176.600 -0.007 0.000 1.048 42 K CA 1.587 57.901 56.287 0.044 0.000 0.928 42 K CB -0.418 32.068 32.500 -0.024 0.000 0.713 42 K HN 0.506 nan 8.250 nan 0.000 0.442 43 A N 1.327 124.142 122.820 -0.009 0.000 1.898 43 A HA -0.131 4.189 4.320 -0.000 0.000 0.216 43 A C 2.108 179.652 177.584 -0.066 0.000 1.181 43 A CA 1.259 53.273 52.037 -0.039 0.000 0.620 43 A CB -0.509 18.469 19.000 -0.036 0.000 0.819 43 A HN 0.176 nan 8.150 nan 0.000 0.442 44 I N -0.775 119.755 120.570 -0.066 0.000 2.315 44 I HA -0.198 3.972 4.170 -0.000 0.000 0.248 44 I C 2.801 178.715 176.117 -0.338 0.000 1.117 44 I CA 1.283 62.491 61.300 -0.152 0.000 1.404 44 I CB -0.270 37.672 38.000 -0.096 0.000 1.071 44 I HN 0.401 nan 8.210 nan 0.000 0.419 45 S N 0.414 115.921 115.700 -0.322 0.000 2.359 45 S HA -0.250 4.220 4.470 -0.000 0.000 0.222 45 S C 2.152 176.622 174.600 -0.216 0.000 1.038 45 S CA 2.521 60.504 58.200 -0.363 0.000 1.051 45 S CB -0.440 62.745 63.200 -0.025 0.000 0.944 45 S HN 0.426 nan 8.310 nan 0.000 0.433 46 T N 1.985 116.463 114.554 -0.126 0.000 2.699 46 T HA -0.124 4.225 4.350 -0.000 0.000 0.268 46 T C 1.981 176.627 174.700 -0.090 0.000 1.036 46 T CA 1.581 63.628 62.100 -0.088 0.000 1.147 46 T CB -0.758 68.070 68.868 -0.068 0.000 0.862 46 T HN 0.568 nan 8.240 nan 0.000 0.446 47 A N 0.672 123.426 122.820 -0.109 0.000 1.898 47 A HA -0.009 4.311 4.320 -0.000 0.000 0.216 47 A C 2.593 180.119 177.584 -0.097 0.000 1.181 47 A CA 1.222 53.206 52.037 -0.088 0.000 0.620 47 A CB -0.939 18.010 19.000 -0.085 0.000 0.819 47 A HN 0.352 nan 8.150 nan 0.000 0.442 48 V N 0.123 119.935 119.914 -0.171 0.000 2.287 48 V HA -0.274 3.846 4.120 -0.000 0.000 0.248 48 V C 2.551 178.599 176.094 -0.076 0.000 1.053 48 V CA 2.356 64.565 62.300 -0.152 0.000 1.027 48 V CB -0.814 30.832 31.823 -0.295 0.000 0.646 48 V HN 0.478 nan 8.190 nan 0.000 0.447 49 R N 0.121 120.577 120.500 -0.074 0.000 2.341 49 R HA -0.002 4.337 4.340 -0.000 0.000 0.213 49 R C 0.868 177.157 176.300 -0.018 0.000 1.082 49 R CA 0.231 56.311 56.100 -0.033 0.000 1.017 49 R CB -0.337 29.945 30.300 -0.030 0.000 0.860 49 R HN 0.336 nan 8.270 nan 0.000 0.473 50 K N -1.937 118.452 120.400 -0.018 0.000 3.291 50 K HA -0.156 4.164 4.320 -0.000 0.000 0.290 50 K C -0.627 175.980 176.600 0.013 0.000 1.235 50 K CA 0.931 57.221 56.287 0.005 0.000 0.848 50 K CB -2.501 30.009 32.500 0.016 0.000 1.295 50 K HN 0.333 nan 8.250 nan 0.000 0.497 51 A N 0.315 123.134 122.820 -0.001 0.000 2.484 51 A HA 0.490 4.810 4.320 -0.000 0.000 0.268 51 A C 1.489 179.087 177.584 0.024 0.000 1.114 51 A CA 1.239 53.280 52.037 0.006 0.000 0.780 51 A CB -0.034 18.959 19.000 -0.011 0.000 1.061 51 A HN 1.133 nan 8.150 nan 0.000 0.505 52 G N 2.050 110.886 108.800 0.059 0.000 2.184 52 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.206 52 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.206 52 G C 0.773 175.763 174.900 0.150 0.000 0.995 52 G CA 0.336 45.499 45.100 0.106 0.000 0.651 52 G HN 1.071 nan 8.290 nan 0.000 0.511 53 I N 1.793 122.439 120.570 0.127 0.000 2.657 53 I HA 0.152 4.322 4.170 -0.000 0.000 0.261 53 I C 2.714 178.991 176.117 0.266 0.000 1.212 53 I CA 2.235 63.650 61.300 0.192 0.000 1.453 53 I CB -0.317 37.778 38.000 0.158 0.000 1.092 53 I HN 0.507 nan 8.210 nan 0.000 0.452 54 A N -0.439 122.483 122.820 0.171 0.000 1.902 54 A HA -0.252 4.068 4.320 -0.000 0.000 0.217 54 A C 2.289 179.932 177.584 0.097 0.000 1.181 54 A CA 1.833 53.936 52.037 0.109 0.000 0.623 54 A CB -1.038 17.970 19.000 0.013 0.000 0.818 54 A HN 0.588 nan 8.150 nan 0.000 0.443 55 H N -0.963 118.152 119.070 0.075 0.000 2.387 55 H HA -0.098 4.458 4.556 -0.000 0.000 0.299 55 H C 1.941 177.286 175.328 0.029 0.000 1.090 55 H CA 1.749 57.823 56.048 0.043 0.000 1.332 55 H CB -0.082 29.693 29.762 0.021 0.000 1.386 55 H HN 0.359 nan 8.280 nan 0.000 0.516 56 L N -0.259 121.053 121.223 0.149 0.000 2.141 56 L HA -0.170 4.170 4.340 -0.000 0.000 0.209 56 L C 1.507 178.282 176.870 -0.158 0.000 1.094 56 L CA 1.325 56.153 54.840 -0.020 0.000 0.763 56 L CB -0.636 41.387 42.059 -0.060 0.000 0.908 56 L HN 0.223 nan 8.230 nan 0.000 0.437 57 Y N -0.223 120.085 120.300 0.014 0.000 2.470 57 Y HA 0.350 4.900 4.550 -0.000 0.000 0.302 57 Y C 1.696 177.586 175.900 -0.017 0.000 1.194 57 Y CA 0.305 58.404 58.100 -0.003 0.000 1.271 57 Y CB -0.311 38.145 38.460 -0.006 0.000 1.092 57 Y HN 0.228 nan 8.280 nan 0.000 0.513 58 G N 0.513 109.342 108.800 0.048 0.000 2.136 58 G HA2 -0.340 3.620 3.960 -0.000 0.000 0.242 58 G HA3 -0.340 3.620 3.960 -0.000 0.000 0.242 58 G C 1.089 175.977 174.900 -0.019 0.000 0.989 58 G CA 0.412 45.520 45.100 0.012 0.000 0.682 58 G HN 0.565 nan 8.290 nan 0.000 0.522 59 I N -0.411 120.122 120.570 -0.061 0.000 2.800 59 I HA 0.160 4.330 4.170 -0.000 0.000 0.266 59 I C 1.957 177.989 176.117 -0.141 0.000 1.249 59 I CA 2.016 63.245 61.300 -0.118 0.000 1.458 59 I CB -0.013 37.867 38.000 -0.199 0.000 1.093 59 I HN 0.549 nan 8.210 nan 0.000 0.466 60 A N 0.003 122.748 122.820 -0.126 0.000 2.674 60 A HA 0.530 4.850 4.320 -0.000 0.000 0.274 60 A C 0.628 178.206 177.584 -0.011 0.000 1.065 60 A CA 0.373 52.370 52.037 -0.066 0.000 0.978 60 A CB 0.025 18.989 19.000 -0.061 0.000 1.242 60 A HN 0.537 nan 8.150 nan 0.000 0.583 61 G N -0.360 108.433 108.800 -0.012 0.000 3.039 61 G HA2 0.012 3.972 3.960 -0.000 0.000 0.686 61 G HA3 0.012 3.972 3.960 -0.000 0.000 0.686 61 G C -0.009 174.898 174.900 0.013 0.000 1.066 61 G CA -0.175 44.926 45.100 0.002 0.000 0.774 61 G HN 0.762 nan 8.290 nan 0.000 0.591 62 S N 2.333 118.034 115.700 0.002 0.000 2.667 62 S HA 0.261 4.731 4.470 -0.000 0.000 0.251 62 S C 2.068 176.665 174.600 -0.004 0.000 1.075 62 S CA 0.561 58.759 58.200 -0.004 0.000 1.130 62 S CB 0.127 63.309 63.200 -0.031 0.000 0.795 62 S HN 0.887 nan 8.310 nan 0.000 0.462 63 T N 2.876 117.433 114.554 0.005 0.000 2.327 63 T HA -0.149 4.201 4.350 -0.000 0.000 0.228 63 T C 1.506 176.205 174.700 -0.001 0.000 1.459 63 T CA 1.224 63.326 62.100 0.003 0.000 1.258 63 T CB -0.188 68.686 68.868 0.008 0.000 0.865 63 T HN 0.407 nan 8.240 nan 0.000 0.390 64 N N -0.042 118.660 118.700 0.002 0.000 2.181 64 N HA 0.152 4.891 4.740 -0.000 0.000 0.207 64 N C 1.410 176.919 175.510 -0.003 0.000 1.182 64 N CA 0.069 53.118 53.050 -0.002 0.000 0.893 64 N CB 0.787 39.273 38.487 -0.002 0.000 1.032 64 N HN 0.168 nan 8.380 nan 0.000 0.513 65 V N 0.417 120.335 119.914 0.006 0.000 2.788 65 V HA -0.024 4.095 4.120 -0.000 0.000 0.251 65 V C 1.585 177.681 176.094 0.003 0.000 1.068 65 V CA 1.744 64.048 62.300 0.006 0.000 1.090 65 V CB -0.068 31.772 31.823 0.028 0.000 0.710 65 V HN 0.190 nan 8.190 nan 0.000 0.467 66 T N -0.905 113.650 114.554 0.002 0.000 3.082 66 T HA 0.367 4.716 4.350 -0.000 0.000 0.235 66 T C 1.516 176.197 174.700 -0.032 0.000 0.991 66 T CA 0.804 62.893 62.100 -0.018 0.000 1.220 66 T CB -0.595 68.258 68.868 -0.025 0.000 0.909 66 T HN 0.815 nan 8.240 nan 0.000 0.424 67 G N 2.076 110.859 108.800 -0.028 0.000 2.702 67 G HA2 -0.247 3.712 3.960 -0.000 0.000 0.342 67 G HA3 -0.247 3.712 3.960 -0.000 0.000 0.342 67 G C -0.142 174.734 174.900 -0.040 0.000 1.258 67 G CA 1.285 46.368 45.100 -0.028 0.000 0.990 67 G HN 0.705 nan 8.290 nan 0.000 0.548 68 D N -1.986 118.393 120.400 -0.034 0.000 2.926 68 D HA 0.340 4.980 4.640 -0.000 0.000 0.282 68 D C -0.091 176.192 176.300 -0.029 0.000 1.201 68 D CA 0.597 54.573 54.000 -0.040 0.000 0.735 68 D CB -0.046 40.729 40.800 -0.041 0.000 1.257 68 D HN 1.098 nan 8.370 nan 0.000 0.428 69 Q N 0.381 120.163 119.800 -0.030 0.000 2.439 69 Q HA -0.214 4.126 4.340 -0.000 0.000 0.361 69 Q C -1.073 174.918 176.000 -0.015 0.000 1.408 69 Q CA 0.800 56.591 55.803 -0.020 0.000 1.052 69 Q CB -0.964 27.765 28.738 -0.015 0.000 1.233 69 Q HN 0.323 nan 8.270 nan 0.000 0.347 70 V N 1.264 121.168 119.914 -0.016 0.000 3.154 70 V HA 0.153 4.273 4.120 -0.000 0.000 0.221 70 V C -0.256 175.832 176.094 -0.010 0.000 1.504 70 V CA 0.782 63.075 62.300 -0.012 0.000 1.243 70 V CB 0.666 32.481 31.823 -0.014 0.000 1.115 70 V HN 0.326 nan 8.190 nan 0.000 0.481 71 K N 2.342 122.734 120.400 -0.013 0.000 2.268 71 K HA 0.385 4.705 4.320 -0.000 0.000 0.276 71 K C -0.634 175.963 176.600 -0.005 0.000 1.080 71 K CA -0.083 56.199 56.287 -0.009 0.000 0.910 71 K CB 1.190 33.682 32.500 -0.013 0.000 1.163 71 K HN 0.091 nan 8.250 nan 0.000 0.465 72 K N 4.974 125.374 120.400 -0.000 0.000 2.464 72 K HA 0.187 4.507 4.320 -0.000 0.000 0.252 72 K C 1.251 177.856 176.600 0.008 0.000 1.000 72 K CA -0.264 56.026 56.287 0.005 0.000 0.951 72 K CB 0.615 33.119 32.500 0.007 0.000 1.183 72 K HN 0.564 nan 8.250 nan 0.000 0.445 73 L N 1.882 123.109 121.223 0.007 0.000 2.293 73 L HA -0.456 3.884 4.340 -0.000 0.000 0.230 73 L C 1.901 178.779 176.870 0.014 0.000 1.118 73 L CA 2.294 57.136 54.840 0.003 0.000 0.846 73 L CB -0.505 41.556 42.059 0.004 0.000 0.923 73 L HN 0.808 nan 8.230 nan 0.000 0.452 74 D N -0.794 119.621 120.400 0.023 0.000 2.097 74 D HA -0.147 4.493 4.640 -0.000 0.000 0.195 74 D C 1.994 178.313 176.300 0.033 0.000 0.989 74 D CA 1.668 55.688 54.000 0.034 0.000 0.827 74 D CB -0.846 39.972 40.800 0.030 0.000 0.966 74 D HN 0.289 nan 8.370 nan 0.000 0.456 75 V N 0.515 120.441 119.914 0.021 0.000 2.358 75 V HA -0.178 3.941 4.120 -0.000 0.000 0.246 75 V C 2.604 178.710 176.094 0.021 0.000 1.047 75 V CA 1.318 63.629 62.300 0.019 0.000 1.035 75 V CB -0.623 31.206 31.823 0.010 0.000 0.658 75 V HN 0.157 nan 8.190 nan 0.000 0.452 76 L N 0.325 121.555 121.223 0.012 0.000 2.017 76 L HA -0.125 4.215 4.340 -0.000 0.000 0.208 76 L C 2.514 179.390 176.870 0.011 0.000 1.073 76 L CA 2.257 57.099 54.840 0.004 0.000 0.745 76 L CB -0.912 41.142 42.059 -0.008 0.000 0.894 76 L HN 0.287 nan 8.230 nan 0.000 0.432 77 S N -0.060 115.653 115.700 0.020 0.000 2.400 77 S HA -0.197 4.273 4.470 -0.000 0.000 0.232 77 S C 1.802 176.444 174.600 0.071 0.000 1.025 77 S CA 1.392 59.614 58.200 0.037 0.000 0.993 77 S CB -0.639 62.596 63.200 0.059 0.000 0.808 77 S HN 0.591 nan 8.310 nan 0.000 0.478 78 N N 1.614 120.367 118.700 0.089 0.000 2.058 78 N HA -0.112 4.627 4.740 -0.000 0.000 0.191 78 N C 1.189 176.763 175.510 0.107 0.000 1.037 78 N CA 1.546 54.685 53.050 0.148 0.000 0.848 78 N CB -0.378 38.173 38.487 0.107 0.000 1.021 78 N HN 0.172 nan 8.380 nan 0.000 0.422 79 D N 0.302 120.733 120.400 0.053 0.000 2.092 79 D HA -0.147 4.493 4.640 -0.000 0.000 0.193 79 D C 2.128 178.425 176.300 -0.005 0.000 0.994 79 D CA 0.764 54.778 54.000 0.024 0.000 0.828 79 D CB -0.579 40.226 40.800 0.009 0.000 0.963 79 D HN 0.260 nan 8.370 nan 0.000 0.450 80 L N 0.333 121.546 121.223 -0.016 0.000 1.997 80 L HA -0.228 4.112 4.340 -0.000 0.000 0.216 80 L C 2.601 179.418 176.870 -0.088 0.000 1.074 80 L CA 0.992 55.805 54.840 -0.045 0.000 0.763 80 L CB -0.424 41.612 42.059 -0.038 0.000 0.890 80 L HN -0.028 nan 8.230 nan 0.000 0.434 81 V N -0.110 119.731 119.914 -0.121 0.000 2.237 81 V HA -0.309 3.811 4.120 -0.000 0.000 0.245 81 V C 2.276 178.188 176.094 -0.302 0.000 1.046 81 V CA 2.042 64.163 62.300 -0.299 0.000 1.007 81 V CB -0.350 31.129 31.823 -0.573 0.000 0.638 81 V HN 0.310 nan 8.190 nan 0.000 0.445 82 I N 0.313 120.797 120.570 -0.144 0.000 2.151 82 I HA -0.314 3.856 4.170 -0.000 0.000 0.243 82 I C 2.553 178.627 176.117 -0.071 0.000 1.080 82 I CA 1.982 63.265 61.300 -0.028 0.000 1.339 82 I CB -0.580 37.477 38.000 0.095 0.000 1.039 82 I HN 0.430 nan 8.210 nan 0.000 0.409 83 N N 0.814 119.473 118.700 -0.068 0.000 2.080 83 N HA -0.133 4.606 4.740 -0.000 0.000 0.189 83 N C 1.922 177.369 175.510 -0.104 0.000 1.036 83 N CA 1.405 54.410 53.050 -0.075 0.000 0.846 83 N CB 0.040 38.494 38.487 -0.055 0.000 1.015 83 N HN 0.093 nan 8.380 nan 0.000 0.423 84 V N 2.075 121.922 119.914 -0.112 0.000 2.594 84 V HA -0.167 3.953 4.120 -0.000 0.000 0.253 84 V C 2.447 178.455 176.094 -0.142 0.000 1.069 84 V CA 0.952 63.182 62.300 -0.116 0.000 1.082 84 V CB -0.308 31.448 31.823 -0.113 0.000 0.680 84 V HN 0.299 nan 8.190 nan 0.000 0.469 85 L N -0.733 120.389 121.223 -0.168 0.000 2.023 85 L HA -0.135 4.205 4.340 -0.000 0.000 0.205 85 L C 2.598 179.376 176.870 -0.152 0.000 1.073 85 L CA 1.608 56.348 54.840 -0.167 0.000 0.745 85 L CB -0.654 41.288 42.059 -0.195 0.000 0.900 85 L HN 0.251 nan 8.230 nan 0.000 0.435 86 K N -0.026 120.282 120.400 -0.153 0.000 2.074 86 K HA -0.141 4.179 4.320 -0.000 0.000 0.209 86 K C 1.796 178.169 176.600 -0.379 0.000 1.048 86 K CA 1.513 57.677 56.287 -0.206 0.000 0.926 86 K CB -0.206 32.194 32.500 -0.166 0.000 0.713 86 K HN 0.124 nan 8.250 nan 0.000 0.444 87 S N 0.828 116.337 115.700 -0.317 0.000 2.805 87 S HA -0.029 4.441 4.470 -0.000 0.000 0.230 87 S C 1.430 175.882 174.600 -0.247 0.000 0.968 87 S CA 0.752 58.735 58.200 -0.362 0.000 0.976 87 S CB -0.156 62.950 63.200 -0.157 0.000 0.787 87 S HN 0.367 nan 8.310 nan 0.000 0.533 88 S N 0.067 115.632 115.700 -0.225 0.000 2.506 88 S HA 0.228 4.698 4.470 -0.000 0.000 0.219 88 S C 0.559 175.265 174.600 0.176 0.000 1.031 88 S CA -0.385 57.815 58.200 0.000 0.000 0.911 88 S CB -0.593 62.588 63.200 -0.031 0.000 0.812 88 S HN 0.350 nan 8.310 nan 0.000 0.497 89 F N 0.824 120.778 119.950 0.007 0.000 3.080 89 F HA -0.213 4.314 4.527 -0.000 0.000 0.292 89 F C 1.030 176.853 175.800 0.039 0.000 0.891 89 F CA 0.394 58.404 58.000 0.018 0.000 1.086 89 F CB -1.697 37.309 39.000 0.011 0.000 1.095 89 F HN 0.472 nan 8.300 nan 0.000 0.633 90 A N -1.371 121.532 122.820 0.139 0.000 2.653 90 A HA 0.480 4.800 4.320 -0.000 0.000 0.248 90 A C 0.737 178.438 177.584 0.195 0.000 1.211 90 A CA 0.630 52.777 52.037 0.184 0.000 0.991 90 A CB 0.332 19.439 19.000 0.180 0.000 1.252 90 A HN 0.417 nan 8.150 nan 0.000 0.593 91 T N -3.107 111.510 114.554 0.105 0.000 2.887 91 T HA 0.453 4.803 4.350 -0.000 0.000 0.288 91 T C 0.680 175.419 174.700 0.066 0.000 1.021 91 T CA -0.052 62.112 62.100 0.107 0.000 1.000 91 T CB 1.296 70.210 68.868 0.075 0.000 1.034 91 T HN 0.728 nan 8.240 nan 0.000 0.467 92 C N 1.060 120.400 119.300 0.067 0.000 2.964 92 C HA 0.676 5.136 4.460 -0.000 0.000 0.358 92 C C 0.120 175.137 174.990 0.046 0.000 1.289 92 C CA -0.355 58.688 59.018 0.042 0.000 1.856 92 C CB -0.700 27.054 27.740 0.022 0.000 2.488 92 C HN 0.675 nan 8.230 nan 0.000 0.604 93 V N 1.832 121.788 119.914 0.070 0.000 2.808 93 V HA 0.523 4.643 4.120 -0.000 0.000 0.308 93 V C -1.068 175.096 176.094 0.117 0.000 1.099 93 V CA -0.243 62.102 62.300 0.074 0.000 0.920 93 V CB 1.962 33.818 31.823 0.056 0.000 1.014 93 V HN 0.382 nan 8.190 nan 0.000 0.425 94 L N 4.550 125.845 121.223 0.121 0.000 2.376 94 L HA 0.661 5.001 4.340 -0.000 0.000 0.275 94 L C -0.815 176.112 176.870 0.096 0.000 0.987 94 L CA -0.825 54.129 54.840 0.190 0.000 0.828 94 L CB 2.144 44.371 42.059 0.280 0.000 1.249 94 L HN 0.339 nan 8.230 nan 0.000 0.409 95 V N 2.301 122.243 119.914 0.047 0.000 2.370 95 V HA 0.473 4.593 4.120 -0.000 0.000 0.279 95 V C 0.073 175.943 176.094 -0.375 0.000 1.029 95 V CA -0.108 62.150 62.300 -0.071 0.000 0.870 95 V CB 1.853 33.693 31.823 0.028 0.000 0.984 95 V HN 0.791 nan 8.190 nan 0.000 0.451 96 T N 3.546 117.844 114.554 -0.426 0.000 2.863 96 T HA 0.259 4.609 4.350 -0.000 0.000 0.285 96 T C 0.933 175.319 174.700 -0.523 0.000 1.009 96 T CA -0.447 61.193 62.100 -0.768 0.000 0.989 96 T CB 2.187 70.695 68.868 -0.600 0.000 1.004 96 T HN 0.761 nan 8.240 nan 0.000 0.455 97 E N 1.148 120.838 120.200 -0.850 0.000 2.268 97 E HA -0.144 4.206 4.350 -0.000 0.000 0.195 97 E C 0.927 177.363 176.600 -0.273 0.000 0.995 97 E CA 1.061 57.068 56.400 -0.655 0.000 0.836 97 E CB 0.278 29.565 29.700 -0.688 0.000 0.763 97 E HN 0.505 nan 8.360 nan 0.000 0.491 98 E N 0.678 120.742 120.200 -0.226 0.000 2.479 98 E HA 0.029 4.379 4.350 -0.000 0.000 0.193 98 E C -0.390 176.156 176.600 -0.090 0.000 1.049 98 E CA 0.241 56.568 56.400 -0.121 0.000 0.870 98 E CB 0.343 30.003 29.700 -0.068 0.000 0.944 98 E HN 0.175 nan 8.360 nan 0.000 0.492 99 D N 0.876 121.229 120.400 -0.079 0.000 2.408 99 D HA 0.065 4.705 4.640 -0.000 0.000 0.243 99 D C 0.910 177.256 176.300 0.076 0.000 1.075 99 D CA -0.239 53.755 54.000 -0.010 0.000 0.832 99 D CB 2.109 42.910 40.800 0.001 0.000 1.162 99 D HN -0.138 nan 8.370 nan 0.000 0.515 100 K N 2.289 122.710 120.400 0.035 0.000 2.063 100 K HA -0.164 4.156 4.320 -0.000 0.000 0.208 100 K C 0.124 176.867 176.600 0.238 0.000 1.048 100 K CA 1.103 57.438 56.287 0.079 0.000 0.928 100 K CB 0.216 32.730 32.500 0.023 0.000 0.713 100 K HN 0.277 nan 8.250 nan 0.000 0.442 101 N N -1.148 117.633 118.700 0.135 0.000 2.404 101 N HA 0.341 5.081 4.740 -0.000 0.000 0.297 101 N C -1.569 173.975 175.510 0.057 0.000 1.163 101 N CA -0.457 52.647 53.050 0.090 0.000 0.864 101 N CB 1.736 40.254 38.487 0.051 0.000 1.247 101 N HN 0.244 nan 8.380 nan 0.000 0.510 102 A N 1.330 124.162 122.820 0.019 0.000 2.407 102 A HA 0.336 4.656 4.320 -0.000 0.000 0.248 102 A C -0.223 177.374 177.584 0.022 0.000 1.082 102 A CA 0.019 52.060 52.037 0.006 0.000 0.785 102 A CB -0.127 18.868 19.000 -0.008 0.000 1.020 102 A HN 0.631 nan 8.150 nan 0.000 0.489 103 I N 2.467 123.056 120.570 0.033 0.000 2.312 103 I HA 0.203 4.372 4.170 -0.000 0.000 0.290 103 I C -0.894 175.247 176.117 0.040 0.000 1.008 103 I CA -0.369 60.955 61.300 0.040 0.000 1.226 103 I CB 1.162 39.197 38.000 0.058 0.000 1.371 103 I HN 0.411 nan 8.210 nan 0.000 0.468 104 I N 7.377 127.964 120.570 0.028 0.000 2.331 104 I HA 0.152 4.322 4.170 -0.000 0.000 0.292 104 I C 0.215 176.344 176.117 0.020 0.000 0.998 104 I CA -0.313 61.002 61.300 0.024 0.000 1.267 104 I CB 1.338 39.349 38.000 0.017 0.000 1.386 104 I HN 0.161 nan 8.210 nan 0.000 0.476 105 V N 6.297 126.222 119.914 0.019 0.000 2.572 105 V HA 0.045 4.165 4.120 -0.000 0.000 0.291 105 V C 0.485 176.582 176.094 0.005 0.000 1.039 105 V CA -0.648 61.655 62.300 0.005 0.000 1.055 105 V CB 0.243 32.065 31.823 -0.002 0.000 0.969 105 V HN 0.655 nan 8.190 nan 0.000 0.482 106 E N 8.080 128.278 120.200 -0.002 0.000 2.608 106 E HA -0.026 4.324 4.350 -0.000 0.000 0.259 106 E C -1.286 175.328 176.600 0.023 0.000 0.951 106 E CA -0.658 55.748 56.400 0.009 0.000 0.945 106 E CB 0.194 29.897 29.700 0.005 0.000 0.916 106 E HN 0.469 nan 8.360 nan 0.000 0.477 107 P HA -0.227 nan 4.420 nan 0.000 0.219 107 P C 0.238 177.581 177.300 0.070 0.000 1.144 107 P CA 1.330 64.456 63.100 0.042 0.000 0.806 107 P CB 0.423 32.142 31.700 0.032 0.000 0.771 108 E N 0.609 120.860 120.200 0.085 0.000 2.046 108 E HA -0.096 4.254 4.350 -0.000 0.000 0.190 108 E C 1.836 178.600 176.600 0.274 0.000 0.982 108 E CA 1.298 57.786 56.400 0.147 0.000 0.800 108 E CB -0.551 29.234 29.700 0.141 0.000 0.756 108 E HN 0.359 nan 8.360 nan 0.000 0.449 109 K N 0.234 120.724 120.400 0.151 0.000 2.404 109 K HA 0.134 4.453 4.320 -0.000 0.000 0.194 109 K C 0.483 177.110 176.600 0.046 0.000 1.023 109 K CA -0.240 56.045 56.287 -0.004 0.000 1.094 109 K CB 0.339 32.623 32.500 -0.360 0.000 0.841 109 K HN -0.087 nan 8.250 nan 0.000 0.523 110 R N 1.072 121.623 120.500 0.085 0.000 2.522 110 R HA 0.017 4.356 4.340 -0.000 0.000 0.284 110 R C 0.227 176.582 176.300 0.092 0.000 1.032 110 R CA 0.237 56.375 56.100 0.065 0.000 1.049 110 R CB 0.372 30.701 30.300 0.049 0.000 0.956 110 R HN 0.239 nan 8.270 nan 0.000 0.422 111 G N 2.271 111.114 108.800 0.072 0.000 3.286 111 G HA2 0.164 4.124 3.960 -0.000 0.000 0.166 111 G HA3 0.164 4.124 3.960 -0.000 0.000 0.166 111 G C -0.401 174.503 174.900 0.006 0.000 1.155 111 G CA -0.199 44.945 45.100 0.074 0.000 0.871 111 G HN 0.644 nan 8.290 nan 0.000 0.637 112 K N -1.407 118.957 120.400 -0.059 0.000 2.477 112 K HA 0.350 4.670 4.320 -0.000 0.000 0.208 112 K C -0.957 175.427 176.600 -0.359 0.000 1.117 112 K CA -0.314 55.836 56.287 -0.229 0.000 1.039 112 K CB 0.373 32.664 32.500 -0.349 0.000 0.937 112 K HN 0.295 nan 8.250 nan 0.000 0.570 113 Y N 1.183 121.510 120.300 0.044 0.000 2.352 113 Y HA 0.405 4.955 4.550 -0.000 0.000 0.326 113 Y C -0.038 175.908 175.900 0.077 0.000 1.166 113 Y CA -1.122 57.012 58.100 0.057 0.000 1.182 113 Y CB 1.859 40.340 38.460 0.036 0.000 1.216 113 Y HN -0.272 nan 8.280 nan 0.000 0.474 114 V N 4.007 124.098 119.914 0.295 0.000 2.370 114 V HA 0.429 4.549 4.120 -0.000 0.000 0.283 114 V C -0.608 175.663 176.094 0.295 0.000 1.023 114 V CA -0.857 61.598 62.300 0.259 0.000 0.857 114 V CB 1.120 33.098 31.823 0.260 0.000 0.985 114 V HN 0.497 nan 8.190 nan 0.000 0.443 115 V N 3.883 123.951 119.914 0.257 0.000 2.448 115 V HA 0.403 4.523 4.120 -0.000 0.000 0.295 115 V C -0.203 176.108 176.094 0.362 0.000 1.025 115 V CA -0.392 62.070 62.300 0.270 0.000 0.859 115 V CB 1.714 33.661 31.823 0.207 0.000 0.988 115 V HN 0.975 nan 8.190 nan 0.000 0.431 116 C N 6.666 126.172 119.300 0.344 0.000 2.298 116 C HA 0.853 5.313 4.460 -0.000 0.000 0.323 116 C C -0.283 174.939 174.990 0.387 0.000 1.284 116 C CA -0.842 58.362 59.018 0.310 0.000 1.577 116 C CB -0.391 27.543 27.740 0.324 0.000 2.249 116 C HN 0.820 nan 8.230 nan 0.000 0.497 117 F N 0.533 120.576 119.950 0.155 0.000 2.626 117 F HA 0.713 5.240 4.527 -0.000 0.000 0.311 117 F C -0.907 174.877 175.800 -0.028 0.000 1.088 117 F CA -1.212 56.868 58.000 0.133 0.000 0.949 117 F CB 1.112 40.191 39.000 0.131 0.000 1.322 117 F HN 0.288 nan 8.300 nan 0.000 0.461 118 D N 3.562 124.057 120.400 0.159 0.000 2.446 118 D HA 0.345 4.985 4.640 -0.000 0.000 0.251 118 D C -1.847 174.573 176.300 0.199 0.000 1.137 118 D CA -2.486 51.517 54.000 0.006 0.000 0.890 118 D CB 1.996 42.862 40.800 0.109 0.000 1.071 118 D HN 0.281 nan 8.370 nan 0.000 0.528 119 P HA -0.132 nan 4.420 nan 0.000 0.214 119 P C 0.441 177.873 177.300 0.220 0.000 1.163 119 P CA 0.517 63.791 63.100 0.291 0.000 0.889 119 P CB 0.823 32.691 31.700 0.281 0.000 0.790 120 L N 0.116 121.432 121.223 0.155 0.000 2.462 120 L HA 0.404 4.744 4.340 -0.000 0.000 0.255 120 L C -0.963 175.976 176.870 0.116 0.000 1.076 120 L CA -1.030 53.904 54.840 0.157 0.000 0.920 120 L CB 0.316 42.445 42.059 0.116 0.000 1.214 120 L HN -0.253 nan 8.230 nan 0.000 0.472 121 D N 2.257 122.725 120.400 0.114 0.000 2.351 121 D HA 0.510 5.150 4.640 -0.000 0.000 0.251 121 D C 1.202 177.538 176.300 0.060 0.000 1.137 121 D CA 1.292 55.336 54.000 0.073 0.000 0.879 121 D CB 0.925 41.752 40.800 0.046 0.000 1.181 121 D HN 0.767 nan 8.370 nan 0.000 0.448 122 G N 2.229 111.060 108.800 0.053 0.000 2.143 122 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.249 122 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.249 122 G C 0.937 175.871 174.900 0.056 0.000 0.981 122 G CA 0.596 45.725 45.100 0.047 0.000 0.665 122 G HN 0.673 nan 8.290 nan 0.000 0.528 123 S N 0.290 116.027 115.700 0.063 0.000 2.603 123 S HA 0.182 4.652 4.470 -0.000 0.000 0.220 123 S C 2.385 177.016 174.600 0.051 0.000 0.967 123 S CA 1.275 59.511 58.200 0.059 0.000 0.920 123 S CB 0.040 63.274 63.200 0.058 0.000 0.773 123 S HN 1.509 nan 8.310 nan 0.000 0.529 124 S N 3.352 119.084 115.700 0.053 0.000 2.356 124 S HA -0.121 4.349 4.470 -0.000 0.000 0.223 124 S C 1.384 176.015 174.600 0.052 0.000 1.032 124 S CA 1.199 59.430 58.200 0.053 0.000 1.005 124 S CB -0.868 62.369 63.200 0.062 0.000 0.867 124 S HN 0.500 nan 8.310 nan 0.000 0.449 125 N N 1.297 120.030 118.700 0.056 0.000 2.501 125 N HA 0.282 5.022 4.740 -0.000 0.000 0.195 125 N C 1.078 176.615 175.510 0.045 0.000 1.213 125 N CA 0.093 53.173 53.050 0.051 0.000 0.864 125 N CB -0.532 37.986 38.487 0.052 0.000 0.999 125 N HN 0.542 nan 8.380 nan 0.000 0.454 126 I N 0.348 120.946 120.570 0.046 0.000 2.700 126 I HA -0.231 3.939 4.170 -0.000 0.000 0.261 126 I C 0.727 176.867 176.117 0.039 0.000 1.219 126 I CA 0.949 62.275 61.300 0.043 0.000 1.463 126 I CB 0.135 38.162 38.000 0.045 0.000 1.092 126 I HN 0.041 nan 8.210 nan 0.000 0.452 127 D N 0.756 121.179 120.400 0.038 0.000 2.158 127 D HA -0.227 4.413 4.640 -0.000 0.000 0.197 127 D C 1.872 178.191 176.300 0.032 0.000 0.995 127 D CA 1.680 55.702 54.000 0.035 0.000 0.846 127 D CB -0.456 40.365 40.800 0.035 0.000 0.941 127 D HN 0.573 nan 8.370 nan 0.000 0.456 128 C N 0.180 119.499 119.300 0.031 0.000 2.480 128 C HA 0.443 4.903 4.460 -0.000 0.000 0.317 128 C C 1.223 176.229 174.990 0.026 0.000 1.300 128 C CA -0.789 58.245 59.018 0.027 0.000 1.706 128 C CB -1.705 26.051 27.740 0.027 0.000 1.840 128 C HN 0.333 nan 8.230 nan 0.000 0.596 129 L N -0.607 120.633 121.223 0.029 0.000 3.678 129 L HA -0.152 4.188 4.340 -0.000 0.000 0.425 129 L C 0.470 177.359 176.870 0.032 0.000 1.240 129 L CA 0.110 54.968 54.840 0.030 0.000 0.876 129 L CB -1.888 40.185 42.059 0.024 0.000 1.766 129 L HN 0.538 nan 8.230 nan 0.000 0.917 130 V N 0.391 120.325 119.914 0.033 0.000 2.732 130 V HA 0.293 4.413 4.120 -0.000 0.000 0.297 130 V C 1.239 177.356 176.094 0.039 0.000 1.060 130 V CA 0.200 62.517 62.300 0.028 0.000 1.038 130 V CB 1.958 33.794 31.823 0.021 0.000 1.003 130 V HN 0.399 nan 8.190 nan 0.000 0.481 131 S N 6.773 122.493 115.700 0.032 0.000 2.549 131 S HA 0.341 4.811 4.470 -0.000 0.000 0.286 131 S C -0.078 174.550 174.600 0.046 0.000 1.314 131 S CA 0.064 58.291 58.200 0.045 0.000 1.062 131 S CB -0.095 63.115 63.200 0.017 0.000 0.865 131 S HN 0.657 nan 8.310 nan 0.000 0.498 132 I N -0.745 119.888 120.570 0.106 0.000 3.206 132 I HA 1.040 5.210 4.170 -0.000 0.000 0.313 132 I C 0.328 176.501 176.117 0.093 0.000 1.103 132 I CA -1.239 60.131 61.300 0.118 0.000 0.985 132 I CB 1.967 40.072 38.000 0.176 0.000 1.240 132 I HN 0.653 nan 8.210 nan 0.000 0.464 133 G N 0.312 109.145 108.800 0.055 0.000 2.782 133 G HA2 0.708 4.668 3.960 -0.000 0.000 0.304 133 G HA3 0.708 4.668 3.960 -0.000 0.000 0.304 133 G C -1.609 173.317 174.900 0.044 0.000 1.315 133 G CA -0.568 44.446 45.100 -0.144 0.000 0.791 133 G HN 0.689 nan 8.290 nan 0.000 0.519 134 T N 0.440 114.998 114.554 0.007 0.000 2.971 134 T HA 0.587 4.937 4.350 -0.000 0.000 0.304 134 T C -0.735 174.058 174.700 0.155 0.000 1.038 134 T CA -0.189 62.014 62.100 0.173 0.000 1.007 134 T CB 1.366 70.400 68.868 0.277 0.000 1.055 134 T HN 0.489 nan 8.240 nan 0.000 0.451 135 I N 3.574 124.252 120.570 0.180 0.000 2.569 135 I HA 0.742 4.912 4.170 -0.000 0.000 0.296 135 I C -1.037 175.206 176.117 0.210 0.000 1.028 135 I CA -1.232 60.116 61.300 0.080 0.000 1.082 135 I CB 1.733 39.767 38.000 0.057 0.000 1.264 135 I HN 0.657 nan 8.210 nan 0.000 0.429 136 F N 2.216 122.248 119.950 0.137 0.000 2.601 136 F HA 0.947 5.474 4.527 -0.000 0.000 0.309 136 F C -0.369 175.442 175.800 0.018 0.000 1.089 136 F CA -1.038 57.032 58.000 0.118 0.000 0.940 136 F CB 1.663 40.703 39.000 0.066 0.000 1.273 136 F HN 0.448 nan 8.300 nan 0.000 0.450 137 G N 2.106 111.029 108.800 0.205 0.000 2.701 137 G HA2 0.690 4.650 3.960 -0.000 0.000 0.300 137 G HA3 0.690 4.650 3.960 -0.000 0.000 0.300 137 G C -1.966 172.861 174.900 -0.121 0.000 1.410 137 G CA -0.949 44.107 45.100 -0.073 0.000 1.014 137 G HN 0.788 nan 8.290 nan 0.000 0.509 138 I N 1.312 121.723 120.570 -0.265 0.000 2.466 138 I HA 0.411 4.581 4.170 -0.000 0.000 0.289 138 I C -1.024 174.956 176.117 -0.230 0.000 1.026 138 I CA -0.842 60.360 61.300 -0.165 0.000 1.078 138 I CB 1.892 39.837 38.000 -0.092 0.000 1.249 138 I HN 0.394 nan 8.210 nan 0.000 0.429 139 Y N 3.993 124.376 120.300 0.138 0.000 2.567 139 Y HA 0.604 5.154 4.550 -0.000 0.000 0.333 139 Y C 0.206 176.235 175.900 0.216 0.000 1.106 139 Y CA -0.940 57.240 58.100 0.133 0.000 1.157 139 Y CB 1.266 39.775 38.460 0.082 0.000 1.277 139 Y HN 0.336 nan 8.280 nan 0.000 0.490 140 R N 1.181 121.870 120.500 0.315 0.000 2.312 140 R HA 0.226 4.566 4.340 -0.000 0.000 0.311 140 R C -0.454 175.867 176.300 0.036 0.000 1.004 140 R CA -0.970 55.189 56.100 0.099 0.000 0.902 140 R CB 1.102 31.447 30.300 0.075 0.000 1.073 140 R HN 0.523 nan 8.270 nan 0.000 0.457 141 K N 3.316 123.680 120.400 -0.060 0.000 2.361 141 K HA -0.031 4.289 4.320 -0.000 0.000 0.283 141 K C -0.592 175.982 176.600 -0.042 0.000 1.078 141 K CA 0.188 56.453 56.287 -0.037 0.000 1.041 141 K CB 0.262 32.730 32.500 -0.054 0.000 0.932 141 K HN 0.442 nan 8.250 nan 0.000 0.462 142 N N 3.153 121.840 118.700 -0.022 0.000 3.105 142 N HA 0.063 4.802 4.740 -0.000 0.000 0.256 142 N C -1.062 174.433 175.510 -0.024 0.000 1.174 142 N CA -0.045 52.994 53.050 -0.019 0.000 1.030 142 N CB 1.123 39.608 38.487 -0.004 0.000 1.305 142 N HN 0.580 nan 8.380 nan 0.000 0.509 143 S N -0.522 115.162 115.700 -0.026 0.000 2.669 143 S HA 0.385 4.855 4.470 -0.000 0.000 0.266 143 S C 0.178 174.765 174.600 -0.022 0.000 1.149 143 S CA -0.217 57.969 58.200 -0.024 0.000 0.842 143 S CB 0.538 63.723 63.200 -0.025 0.000 1.160 143 S HN 0.346 nan 8.310 nan 0.000 0.487 144 T N -1.317 113.226 114.554 -0.018 0.000 3.046 144 T HA 0.345 4.695 4.350 -0.000 0.000 0.270 144 T C -0.318 174.374 174.700 -0.013 0.000 0.920 144 T CA -0.124 61.966 62.100 -0.016 0.000 0.874 144 T CB -0.332 68.528 68.868 -0.013 0.000 1.214 144 T HN 0.465 nan 8.240 nan 0.000 0.536 145 D N 2.488 122.880 120.400 -0.013 0.000 2.363 145 D HA 0.184 4.824 4.640 -0.000 0.000 0.240 145 D C 0.391 176.686 176.300 -0.009 0.000 1.236 145 D CA -0.173 53.821 54.000 -0.010 0.000 0.927 145 D CB 0.444 41.238 40.800 -0.012 0.000 1.150 145 D HN 0.258 nan 8.370 nan 0.000 0.458 146 E N 1.726 121.922 120.200 -0.006 0.000 2.480 146 E HA 0.043 4.393 4.350 -0.000 0.000 0.258 146 E C -1.879 174.719 176.600 -0.004 0.000 0.984 146 E CA -0.999 55.399 56.400 -0.003 0.000 0.930 146 E CB 0.091 29.791 29.700 -0.001 0.000 0.936 146 E HN 0.219 nan 8.360 nan 0.000 0.466 147 P HA -0.110 nan 4.420 nan 0.000 0.264 147 P C -0.480 176.820 177.300 -0.000 0.000 1.179 147 P CA 0.436 63.535 63.100 -0.002 0.000 0.763 147 P CB 0.699 32.402 31.700 0.005 0.000 0.806 148 S N -0.138 115.559 115.700 -0.004 0.000 2.672 148 S HA 0.179 4.649 4.470 -0.000 0.000 0.271 148 S C 1.031 175.624 174.600 -0.011 0.000 1.171 148 S CA -0.711 57.486 58.200 -0.005 0.000 0.817 148 S CB 1.246 64.441 63.200 -0.009 0.000 1.150 148 S HN 0.441 nan 8.310 nan 0.000 0.478 149 E N 0.828 121.019 120.200 -0.014 0.000 2.147 149 E HA -0.215 4.135 4.350 -0.000 0.000 0.199 149 E C 1.546 178.120 176.600 -0.043 0.000 1.005 149 E CA 1.515 57.899 56.400 -0.026 0.000 0.810 149 E CB -0.220 29.463 29.700 -0.027 0.000 0.736 149 E HN 0.581 nan 8.360 nan 0.000 0.460 150 K N 0.118 120.494 120.400 -0.041 0.000 2.281 150 K HA -0.150 4.170 4.320 -0.000 0.000 0.203 150 K C 1.358 177.914 176.600 -0.074 0.000 1.046 150 K CA 1.246 57.500 56.287 -0.054 0.000 0.938 150 K CB 0.069 32.544 32.500 -0.042 0.000 0.737 150 K HN 0.259 nan 8.250 nan 0.000 0.458 151 D N -0.017 120.346 120.400 -0.062 0.000 2.277 151 D HA -0.073 4.567 4.640 -0.000 0.000 0.208 151 D C 1.451 177.671 176.300 -0.133 0.000 0.962 151 D CA 0.613 54.568 54.000 -0.076 0.000 0.865 151 D CB 0.274 41.055 40.800 -0.031 0.000 0.939 151 D HN 0.193 nan 8.370 nan 0.000 0.510 152 A N 0.399 123.152 122.820 -0.111 0.000 2.169 152 A HA 0.074 4.394 4.320 -0.000 0.000 0.212 152 A C 1.480 178.915 177.584 -0.249 0.000 1.153 152 A CA 0.034 51.988 52.037 -0.137 0.000 0.756 152 A CB -0.159 18.823 19.000 -0.030 0.000 0.813 152 A HN 0.141 nan 8.150 nan 0.000 0.471 153 L N 1.245 122.344 121.223 -0.207 0.000 2.648 153 L HA 0.194 4.534 4.340 -0.000 0.000 0.238 153 L C -0.339 176.394 176.870 -0.229 0.000 1.316 153 L CA -0.079 54.650 54.840 -0.186 0.000 1.241 153 L CB -0.388 41.603 42.059 -0.114 0.000 1.499 153 L HN 0.407 nan 8.230 nan 0.000 0.411 154 Q N 2.043 121.601 119.800 -0.403 0.000 2.309 154 Q HA 0.443 4.783 4.340 -0.000 0.000 0.264 154 Q C -2.303 173.571 176.000 -0.209 0.000 1.008 154 Q CA -2.083 53.507 55.803 -0.355 0.000 0.853 154 Q CB 2.373 30.773 28.738 -0.562 0.000 1.314 154 Q HN 0.091 nan 8.270 nan 0.000 0.448 155 P HA -0.073 nan 4.420 nan 0.000 0.269 155 P C 0.480 177.889 177.300 0.181 0.000 1.215 155 P CA 0.221 63.349 63.100 0.046 0.000 0.780 155 P CB 0.718 32.439 31.700 0.036 0.000 0.898 156 G N 2.474 111.391 108.800 0.194 0.000 2.517 156 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.222 156 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.222 156 G C 1.643 176.702 174.900 0.265 0.000 1.109 156 G CA 0.509 45.762 45.100 0.254 0.000 0.746 156 G HN 0.422 nan 8.290 nan 0.000 0.576 157 R N 0.707 121.325 120.500 0.196 0.000 2.200 157 R HA -0.010 4.330 4.340 -0.000 0.000 0.234 157 R C 1.391 177.820 176.300 0.215 0.000 1.127 157 R CA 0.967 57.174 56.100 0.179 0.000 0.989 157 R CB -0.264 30.099 30.300 0.106 0.000 0.869 157 R HN 0.277 nan 8.270 nan 0.000 0.459 158 N N -0.330 118.521 118.700 0.252 0.000 2.322 158 N HA 0.061 4.801 4.740 -0.000 0.000 0.194 158 N C -0.404 175.281 175.510 0.293 0.000 1.126 158 N CA 0.096 53.303 53.050 0.261 0.000 0.845 158 N CB 0.150 38.777 38.487 0.234 0.000 0.976 158 N HN 0.178 nan 8.380 nan 0.000 0.475 159 L N 0.230 121.563 121.223 0.185 0.000 2.461 159 L HA 0.048 4.388 4.340 -0.000 0.000 0.272 159 L C 1.607 178.423 176.870 -0.090 0.000 1.197 159 L CA -0.061 54.682 54.840 -0.162 0.000 0.836 159 L CB 1.116 42.855 42.059 -0.534 0.000 1.105 159 L HN -0.061 nan 8.230 nan 0.000 0.477 160 V N 2.249 122.082 119.914 -0.135 0.000 3.263 160 V HA 0.461 4.581 4.120 -0.000 0.000 0.248 160 V C 0.518 176.539 176.094 -0.121 0.000 1.145 160 V CA 1.015 63.297 62.300 -0.030 0.000 1.107 160 V CB 0.696 32.562 31.823 0.072 0.000 0.797 160 V HN 0.816 nan 8.190 nan 0.000 0.467 161 A N -0.567 122.078 122.820 -0.292 0.000 2.605 161 A HA 0.926 5.246 4.320 -0.000 0.000 0.294 161 A C -0.771 176.614 177.584 -0.331 0.000 1.062 161 A CA 0.036 51.928 52.037 -0.242 0.000 0.682 161 A CB 1.326 20.278 19.000 -0.079 0.000 1.278 161 A HN 1.511 nan 8.150 nan 0.000 0.410 162 A N -0.245 122.424 122.820 -0.251 0.000 2.610 162 A HA 1.068 5.388 4.320 -0.000 0.000 0.291 162 A C -0.045 177.392 177.584 -0.246 0.000 1.086 162 A CA 0.147 52.038 52.037 -0.243 0.000 0.677 162 A CB 0.993 19.745 19.000 -0.413 0.000 1.278 162 A HN 2.825 nan 8.150 nan 0.000 0.414 163 G N -1.299 107.060 108.800 -0.735 0.000 2.323 163 G HA2 0.702 4.661 3.960 -0.000 0.000 0.291 163 G HA3 0.702 4.661 3.960 -0.000 0.000 0.291 163 G C -1.434 172.807 174.900 -1.099 0.000 1.278 163 G CA 0.524 45.154 45.100 -0.783 0.000 0.860 163 G HN 2.375 nan 8.290 nan 0.000 0.504 164 Y N -2.785 117.092 120.300 -0.704 0.000 2.702 164 Y HA 0.836 5.386 4.550 -0.000 0.000 0.336 164 Y C -0.537 175.239 175.900 -0.206 0.000 1.203 164 Y CA -1.241 56.596 58.100 -0.438 0.000 1.072 164 Y CB 1.037 39.315 38.460 -0.304 0.000 1.327 164 Y HN 1.622 nan 8.280 nan 0.000 0.456 165 A N 2.132 124.962 122.820 0.016 0.000 2.343 165 A HA 0.729 5.049 4.320 -0.000 0.000 0.316 165 A C -2.091 175.283 177.584 -0.350 0.000 1.104 165 A CA -0.705 51.231 52.037 -0.168 0.000 0.768 165 A CB 1.389 20.304 19.000 -0.142 0.000 1.213 165 A HN 1.020 nan 8.150 nan 0.000 0.456 166 L N 2.614 123.649 121.223 -0.313 0.000 2.305 166 L HA 0.660 5.000 4.340 -0.000 0.000 0.284 166 L C -1.674 175.001 176.870 -0.324 0.000 1.013 166 L CA -0.321 54.323 54.840 -0.327 0.000 0.819 166 L CB 0.687 42.612 42.059 -0.224 0.000 1.227 166 L HN 0.556 nan 8.230 nan 0.000 0.417 167 Y N 5.522 125.841 120.300 0.031 0.000 2.880 167 Y HA 0.659 5.209 4.550 -0.000 0.000 0.329 167 Y C 0.870 176.779 175.900 0.014 0.000 1.156 167 Y CA -0.291 57.828 58.100 0.031 0.000 1.348 167 Y CB 0.470 38.952 38.460 0.038 0.000 1.280 167 Y HN 0.736 nan 8.280 nan 0.000 0.516 168 G N 0.353 109.215 108.800 0.102 0.000 3.414 168 G HA2 0.139 4.099 3.960 -0.000 0.000 0.189 168 G HA3 0.139 4.099 3.960 -0.000 0.000 0.189 168 G C 1.033 175.971 174.900 0.063 0.000 1.329 168 G CA 0.008 45.147 45.100 0.064 0.000 0.851 168 G HN 0.365 nan 8.290 nan 0.000 0.671 169 S N -0.554 115.174 115.700 0.047 0.000 2.442 169 S HA 0.407 4.876 4.470 -0.000 0.000 0.236 169 S C 0.897 175.523 174.600 0.044 0.000 1.007 169 S CA 1.218 59.444 58.200 0.043 0.000 0.965 169 S CB -0.279 62.945 63.200 0.040 0.000 0.773 169 S HN 1.460 nan 8.310 nan 0.000 0.504 170 A N -0.124 122.726 122.820 0.050 0.000 2.593 170 A HA 0.693 5.013 4.320 -0.000 0.000 0.290 170 A C -0.684 176.946 177.584 0.078 0.000 1.126 170 A CA -0.747 51.323 52.037 0.055 0.000 0.695 170 A CB 0.903 19.930 19.000 0.044 0.000 1.290 170 A HN 0.133 nan 8.150 nan 0.000 0.414 171 T N 1.445 116.064 114.554 0.109 0.000 2.767 171 T HA 0.603 4.953 4.350 -0.000 0.000 0.284 171 T C -0.386 174.428 174.700 0.190 0.000 0.973 171 T CA 0.094 62.299 62.100 0.176 0.000 0.996 171 T CB 0.529 69.554 68.868 0.262 0.000 0.927 171 T HN 0.655 nan 8.240 nan 0.000 0.456 172 M N 4.381 124.041 119.600 0.100 0.000 2.386 172 M HA 0.676 5.155 4.480 -0.000 0.000 0.293 172 M C -2.105 174.140 176.300 -0.091 0.000 1.120 172 M CA -1.097 54.229 55.300 0.043 0.000 0.909 172 M CB 1.735 34.272 32.600 -0.105 0.000 1.661 172 M HN 0.502 nan 8.290 nan 0.000 0.452 173 L N 5.881 126.999 121.223 -0.175 0.000 2.305 173 L HA 0.715 5.055 4.340 -0.000 0.000 0.284 173 L C -1.700 174.991 176.870 -0.300 0.000 1.013 173 L CA -0.398 54.235 54.840 -0.346 0.000 0.819 173 L CB 1.745 43.373 42.059 -0.718 0.000 1.227 173 L HN 0.575 nan 8.230 nan 0.000 0.417 174 V N 6.157 125.762 119.914 -0.515 0.000 2.398 174 V HA 0.501 4.621 4.120 -0.000 0.000 0.286 174 V C -0.500 175.376 176.094 -0.364 0.000 1.026 174 V CA -0.552 61.456 62.300 -0.488 0.000 0.868 174 V CB 1.488 32.853 31.823 -0.763 0.000 0.982 174 V HN 0.647 nan 8.190 nan 0.000 0.443 175 L N 4.761 125.911 121.223 -0.122 0.000 2.356 175 L HA 0.920 5.260 4.340 -0.000 0.000 0.277 175 L C -0.085 176.820 176.870 0.058 0.000 0.996 175 L CA -0.265 54.588 54.840 0.020 0.000 0.822 175 L CB 1.641 43.788 42.059 0.146 0.000 1.256 175 L HN 0.751 nan 8.230 nan 0.000 0.413 176 A N 6.542 129.423 122.820 0.101 0.000 2.335 176 A HA 0.875 5.195 4.320 -0.000 0.000 0.304 176 A C -0.833 176.936 177.584 0.309 0.000 1.118 176 A CA -0.522 51.634 52.037 0.198 0.000 0.757 176 A CB 0.884 20.028 19.000 0.240 0.000 1.188 176 A HN 0.744 nan 8.150 nan 0.000 0.460 177 M N 1.850 121.623 119.600 0.288 0.000 2.691 177 M HA 0.287 4.767 4.480 -0.000 0.000 0.293 177 M C 1.175 177.633 176.300 0.263 0.000 1.259 177 M CA -0.873 54.591 55.300 0.273 0.000 0.827 177 M CB 1.765 34.464 32.600 0.166 0.000 1.753 177 M HN 0.314 nan 8.290 nan 0.000 0.465 178 V N 1.723 121.780 119.914 0.239 0.000 2.285 178 V HA -0.416 3.704 4.120 -0.000 0.000 0.260 178 V C 2.227 178.370 176.094 0.082 0.000 1.089 178 V CA 2.744 65.135 62.300 0.151 0.000 1.082 178 V CB -1.388 30.506 31.823 0.118 0.000 0.681 178 V HN 1.017 nan 8.190 nan 0.000 0.452 179 N N 0.857 119.607 118.700 0.083 0.000 2.106 179 N HA 0.117 4.857 4.740 -0.000 0.000 0.188 179 N C 0.878 176.420 175.510 0.052 0.000 1.029 179 N CA 1.834 54.919 53.050 0.058 0.000 0.848 179 N CB 0.193 38.716 38.487 0.060 0.000 1.007 179 N HN 0.612 nan 8.380 nan 0.000 0.423 180 G N -0.593 108.254 108.800 0.079 0.000 2.335 180 G HA2 0.367 4.327 3.960 -0.000 0.000 0.291 180 G HA3 0.367 4.327 3.960 -0.000 0.000 0.291 180 G C -2.034 172.908 174.900 0.071 0.000 1.261 180 G CA -0.355 44.776 45.100 0.051 0.000 0.871 180 G HN 0.056 nan 8.290 nan 0.000 0.491 181 V N 0.627 120.555 119.914 0.023 0.000 2.547 181 V HA 0.668 4.788 4.120 -0.000 0.000 0.299 181 V C -0.337 175.714 176.094 -0.071 0.000 1.040 181 V CA -0.688 61.607 62.300 -0.007 0.000 0.913 181 V CB 1.547 33.352 31.823 -0.031 0.000 0.992 181 V HN 0.698 nan 8.190 nan 0.000 0.449 182 N N 1.704 120.318 118.700 -0.142 0.000 2.287 182 N HA 0.564 5.304 4.740 -0.000 0.000 0.289 182 N C -1.489 173.713 175.510 -0.514 0.000 1.066 182 N CA -0.478 52.349 53.050 -0.371 0.000 0.841 182 N CB 1.845 40.027 38.487 -0.508 0.000 1.599 182 N HN 0.618 nan 8.380 nan 0.000 0.476 183 C N 2.042 120.979 119.300 -0.604 0.000 2.281 183 C HA 0.531 4.990 4.460 -0.000 0.000 0.325 183 C C -0.847 173.751 174.990 -0.654 0.000 1.282 183 C CA -0.785 57.948 59.018 -0.475 0.000 1.640 183 C CB -1.381 26.222 27.740 -0.229 0.000 2.288 183 C HN 0.592 nan 8.230 nan 0.000 0.507 184 F N 3.273 123.110 119.950 -0.187 0.000 2.426 184 F HA 0.491 5.018 4.527 -0.000 0.000 0.348 184 F C 0.313 176.176 175.800 0.105 0.000 1.124 184 F CA -0.749 57.196 58.000 -0.091 0.000 1.008 184 F CB 1.118 40.000 39.000 -0.196 0.000 1.139 184 F HN 0.413 nan 8.300 nan 0.000 0.452 185 M N 5.069 124.836 119.600 0.279 0.000 2.120 185 M HA 0.355 4.835 4.480 -0.000 0.000 0.354 185 M C -1.051 175.412 176.300 0.272 0.000 1.287 185 M CA -0.832 54.612 55.300 0.239 0.000 1.103 185 M CB 0.562 33.224 32.600 0.105 0.000 1.623 185 M HN 0.502 nan 8.290 nan 0.000 0.471 186 L N 5.917 127.262 121.223 0.202 0.000 2.433 186 L HA 0.273 4.613 4.340 -0.000 0.000 0.275 186 L C -0.580 176.209 176.870 -0.136 0.000 1.128 186 L CA 0.565 55.265 54.840 -0.233 0.000 0.875 186 L CB 0.032 41.853 42.059 -0.396 0.000 1.171 186 L HN 0.654 nan 8.230 nan 0.000 0.463 187 D N 7.875 128.186 120.400 -0.147 0.000 2.441 187 D HA 0.202 4.842 4.640 -0.000 0.000 0.221 187 D C -1.711 174.516 176.300 -0.122 0.000 1.156 187 D CA -1.991 51.958 54.000 -0.085 0.000 0.896 187 D CB 1.399 42.168 40.800 -0.053 0.000 1.028 187 D HN 0.441 nan 8.370 nan 0.000 0.509 188 P HA -0.159 nan 4.420 nan 0.000 0.219 188 P C 1.113 178.367 177.300 -0.076 0.000 1.146 188 P CA 0.695 63.735 63.100 -0.100 0.000 0.808 188 P CB 0.310 31.971 31.700 -0.065 0.000 0.779 189 A N 0.932 123.718 122.820 -0.057 0.000 1.933 189 A HA -0.127 4.193 4.320 -0.000 0.000 0.218 189 A C 2.152 179.708 177.584 -0.047 0.000 1.175 189 A CA 1.825 53.836 52.037 -0.043 0.000 0.628 189 A CB -1.314 17.668 19.000 -0.030 0.000 0.814 189 A HN 0.414 nan 8.150 nan 0.000 0.444 190 I N -5.156 115.380 120.570 -0.057 0.000 4.082 190 I HA 0.494 4.664 4.170 -0.000 0.000 0.337 190 I C 1.020 177.092 176.117 -0.075 0.000 1.352 190 I CA 0.387 61.654 61.300 -0.053 0.000 1.097 190 I CB -0.079 37.899 38.000 -0.038 0.000 1.048 190 I HN 0.326 nan 8.210 nan 0.000 0.393 191 G N 2.138 110.871 108.800 -0.112 0.000 2.338 191 G HA2 -0.306 3.653 3.960 -0.000 0.000 0.296 191 G HA3 -0.306 3.653 3.960 -0.000 0.000 0.296 191 G C -0.343 174.454 174.900 -0.172 0.000 1.040 191 G CA 0.737 45.745 45.100 -0.153 0.000 1.004 191 G HN 0.664 nan 8.290 nan 0.000 0.509 192 E N -1.177 118.905 120.200 -0.198 0.000 2.292 192 E HA 0.697 5.047 4.350 -0.000 0.000 0.272 192 E C -0.682 175.814 176.600 -0.173 0.000 0.881 192 E CA -0.941 55.378 56.400 -0.135 0.000 0.754 192 E CB 0.781 30.455 29.700 -0.043 0.000 1.201 192 E HN 0.061 nan 8.360 nan 0.000 0.425 193 F N 4.111 124.057 119.950 -0.007 0.000 2.411 193 F HA 0.351 4.878 4.527 -0.000 0.000 0.355 193 F C 0.004 175.864 175.800 0.099 0.000 1.117 193 F CA -0.582 57.437 58.000 0.032 0.000 1.139 193 F CB 0.571 39.552 39.000 -0.031 0.000 1.120 193 F HN 0.292 nan 8.300 nan 0.000 0.493 194 I N 4.827 125.593 120.570 0.326 0.000 2.437 194 I HA 0.208 4.377 4.170 -0.000 0.000 0.298 194 I C -0.310 175.973 176.117 0.277 0.000 0.984 194 I CA -1.137 60.314 61.300 0.252 0.000 1.214 194 I CB 1.371 39.448 38.000 0.127 0.000 1.365 194 I HN 0.299 nan 8.210 nan 0.000 0.469 195 L N 7.260 128.610 121.223 0.213 0.000 2.325 195 L HA 0.210 4.549 4.340 -0.000 0.000 0.284 195 L C 0.707 177.506 176.870 -0.119 0.000 1.089 195 L CA 0.363 55.136 54.840 -0.113 0.000 0.836 195 L CB 0.666 42.682 42.059 -0.072 0.000 1.184 195 L HN 0.527 nan 8.230 nan 0.000 0.444 196 V N 0.011 119.814 119.914 -0.184 0.000 3.570 196 V HA 0.460 4.579 4.120 -0.000 0.000 0.257 196 V C 0.107 176.117 176.094 -0.139 0.000 1.272 196 V CA 0.138 62.372 62.300 -0.111 0.000 1.079 196 V CB 0.213 31.997 31.823 -0.065 0.000 0.829 196 V HN 0.688 nan 8.190 nan 0.000 0.454 197 D N 1.337 121.602 120.400 -0.224 0.000 2.602 197 D HA 0.422 5.062 4.640 -0.000 0.000 0.245 197 D C -1.009 175.143 176.300 -0.247 0.000 1.325 197 D CA -0.202 53.682 54.000 -0.193 0.000 0.952 197 D CB 2.879 43.578 40.800 -0.168 0.000 1.317 197 D HN 0.284 nan 8.370 nan 0.000 0.577 198 R N 1.891 122.291 120.500 -0.167 0.000 2.474 198 R HA 0.265 4.605 4.340 -0.000 0.000 0.295 198 R C -0.108 176.140 176.300 -0.086 0.000 0.980 198 R CA -0.236 55.782 56.100 -0.137 0.000 0.934 198 R CB 0.542 30.802 30.300 -0.066 0.000 1.101 198 R HN 0.257 nan 8.270 nan 0.000 0.469 199 N N 1.165 119.828 118.700 -0.063 0.000 2.725 199 N HA -0.179 4.561 4.740 -0.000 0.000 0.251 199 N C -0.982 174.495 175.510 -0.054 0.000 1.031 199 N CA 0.637 53.665 53.050 -0.038 0.000 0.720 199 N CB -0.753 37.723 38.487 -0.018 0.000 0.930 199 N HN 0.276 nan 8.380 nan 0.000 0.543 200 V N 0.231 120.099 119.914 -0.077 0.000 2.644 200 V HA -0.048 4.072 4.120 -0.000 0.000 0.305 200 V C 0.719 176.777 176.094 -0.060 0.000 1.053 200 V CA 0.581 62.833 62.300 -0.081 0.000 1.186 200 V CB 0.727 32.489 31.823 -0.102 0.000 0.895 200 V HN 0.118 nan 8.190 nan 0.000 0.490 201 K N 4.930 125.297 120.400 -0.056 0.000 2.427 201 K HA 0.538 4.858 4.320 -0.000 0.000 0.252 201 K C -0.432 176.142 176.600 -0.045 0.000 0.931 201 K CA -0.729 55.532 56.287 -0.043 0.000 0.793 201 K CB 2.847 35.328 32.500 -0.032 0.000 1.211 201 K HN 0.593 nan 8.250 nan 0.000 0.426 202 I N 1.568 122.117 120.570 -0.036 0.000 2.764 202 I HA 0.099 4.268 4.170 -0.000 0.000 0.294 202 I C 0.372 176.480 176.117 -0.014 0.000 1.045 202 I CA -0.308 60.973 61.300 -0.030 0.000 1.340 202 I CB 0.753 38.742 38.000 -0.018 0.000 1.436 202 I HN 0.366 nan 8.210 nan 0.000 0.567 203 K N 4.569 124.965 120.400 -0.006 0.000 2.276 203 K HA 0.039 4.359 4.320 -0.000 0.000 0.259 203 K C 0.729 177.341 176.600 0.019 0.000 1.001 203 K CA -0.061 56.230 56.287 0.007 0.000 0.927 203 K CB 0.683 33.193 32.500 0.016 0.000 0.969 203 K HN 0.505 nan 8.250 nan 0.000 0.490 204 K N 1.141 121.555 120.400 0.023 0.000 2.062 204 K HA -0.092 4.227 4.320 -0.000 0.000 0.205 204 K C 0.598 177.230 176.600 0.053 0.000 1.051 204 K CA 1.173 57.480 56.287 0.033 0.000 0.941 204 K CB 0.154 32.672 32.500 0.030 0.000 0.719 204 K HN 0.302 nan 8.250 nan 0.000 0.440 205 K N 0.205 120.639 120.400 0.056 0.000 2.468 205 K HA 0.350 4.670 4.320 -0.000 0.000 0.252 205 K C -1.150 175.478 176.600 0.046 0.000 0.932 205 K CA -0.613 55.723 56.287 0.083 0.000 0.794 205 K CB 2.107 34.667 32.500 0.099 0.000 1.241 205 K HN 0.139 nan 8.250 nan 0.000 0.428 206 G N 0.017 108.834 108.800 0.029 0.000 2.685 206 G HA2 0.355 4.314 3.960 -0.000 0.000 0.298 206 G HA3 0.355 4.314 3.960 -0.000 0.000 0.298 206 G C -0.565 174.113 174.900 -0.370 0.000 1.277 206 G CA -0.770 44.282 45.100 -0.079 0.000 0.986 206 G HN 0.518 nan 8.290 nan 0.000 0.487 207 S N -0.749 114.671 115.700 -0.467 0.000 2.525 207 S HA 0.590 5.060 4.470 -0.000 0.000 0.242 207 S C -0.162 174.068 174.600 -0.617 0.000 1.164 207 S CA -0.419 57.264 58.200 -0.861 0.000 1.154 207 S CB -0.610 62.352 63.200 -0.397 0.000 0.875 207 S HN 0.422 nan 8.310 nan 0.000 0.482 208 I N 1.901 122.215 120.570 -0.428 0.000 2.680 208 I HA 0.396 4.566 4.170 -0.000 0.000 0.291 208 I C -1.486 174.745 176.117 0.191 0.000 1.244 208 I CA -1.146 60.113 61.300 -0.067 0.000 1.042 208 I CB 2.293 40.265 38.000 -0.046 0.000 1.277 208 I HN 0.444 nan 8.210 nan 0.000 0.423 209 Y N 3.457 123.882 120.300 0.208 0.000 2.393 209 Y HA 0.798 5.348 4.550 -0.000 0.000 0.341 209 Y C -0.610 175.419 175.900 0.215 0.000 0.988 209 Y CA -1.098 57.165 58.100 0.272 0.000 1.078 209 Y CB 1.873 40.529 38.460 0.326 0.000 1.203 209 Y HN 0.421 nan 8.280 nan 0.000 0.453 210 S N 6.160 122.014 115.700 0.258 0.000 2.552 210 S HA 0.791 5.261 4.470 -0.000 0.000 0.314 210 S C -1.300 173.399 174.600 0.164 0.000 1.099 210 S CA -0.544 57.805 58.200 0.248 0.000 1.070 210 S CB 0.294 63.790 63.200 0.495 0.000 0.998 210 S HN 0.870 nan 8.310 nan 0.000 0.474 211 I N 3.870 124.409 120.570 -0.051 0.000 2.882 211 I HA 0.380 4.549 4.170 -0.000 0.000 0.298 211 I C -1.558 174.095 176.117 -0.773 0.000 1.462 211 I CA -0.650 60.418 61.300 -0.386 0.000 1.000 211 I CB 1.808 39.715 38.000 -0.156 0.000 1.340 211 I HN 0.601 nan 8.210 nan 0.000 0.462 212 N N 4.984 123.128 118.700 -0.928 0.000 2.555 212 N HA 0.149 4.889 4.740 -0.000 0.000 0.244 212 N C 0.295 175.771 175.510 -0.056 0.000 1.114 212 N CA 0.227 52.905 53.050 -0.619 0.000 0.963 212 N CB 0.506 38.806 38.487 -0.311 0.000 1.276 212 N HN 0.595 nan 8.380 nan 0.000 0.510 213 E N 1.454 121.633 120.200 -0.036 0.000 2.515 213 E HA -0.057 4.293 4.350 -0.000 0.000 0.201 213 E C 1.390 177.910 176.600 -0.132 0.000 1.071 213 E CA 0.235 56.668 56.400 0.056 0.000 0.880 213 E CB 0.139 29.894 29.700 0.091 0.000 0.828 213 E HN 0.703 nan 8.360 nan 0.000 0.540 214 G N 0.279 108.942 108.800 -0.228 0.000 2.498 214 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.219 214 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.219 214 G C 0.833 175.436 174.900 -0.495 0.000 1.119 214 G CA 0.409 45.290 45.100 -0.365 0.000 0.766 214 G HN 0.268 nan 8.290 nan 0.000 0.552 215 Y N 0.275 120.406 120.300 -0.281 0.000 2.457 215 Y HA 0.449 4.998 4.550 -0.000 0.000 0.263 215 Y C 2.540 177.793 175.900 -1.078 0.000 1.164 215 Y CA -0.586 57.239 58.100 -0.459 0.000 1.274 215 Y CB 0.001 38.330 38.460 -0.218 0.000 1.097 215 Y HN 0.199 nan 8.280 nan 0.000 0.523 216 A N 0.687 122.911 122.820 -0.992 0.000 2.104 216 A HA -0.316 4.004 4.320 -0.000 0.000 0.223 216 A C 2.299 179.541 177.584 -0.569 0.000 1.164 216 A CA 2.046 53.469 52.037 -1.023 0.000 0.659 216 A CB -0.521 18.270 19.000 -0.348 0.000 0.808 216 A HN 0.469 nan 8.150 nan 0.000 0.465 217 K N -0.364 119.815 120.400 -0.368 0.000 2.283 217 K HA -0.097 4.223 4.320 -0.000 0.000 0.202 217 K C 0.681 177.202 176.600 -0.132 0.000 1.048 217 K CA 1.498 57.677 56.287 -0.181 0.000 0.948 217 K CB -0.053 32.377 32.500 -0.117 0.000 0.742 217 K HN 0.610 nan 8.250 nan 0.000 0.458 218 E N -0.153 119.939 120.200 -0.180 0.000 2.734 218 E HA 0.118 4.468 4.350 -0.000 0.000 0.211 218 E C -0.969 175.700 176.600 0.115 0.000 0.991 218 E CA -0.509 55.875 56.400 -0.027 0.000 1.065 218 E CB 0.435 30.148 29.700 0.022 0.000 1.047 218 E HN 0.014 nan 8.360 nan 0.000 0.470 219 F N 2.146 122.103 119.950 0.011 0.000 2.371 219 F HA 0.170 4.697 4.527 -0.000 0.000 0.329 219 F C 0.987 176.768 175.800 -0.032 0.000 1.107 219 F CA -2.327 55.665 58.000 -0.012 0.000 1.137 219 F CB 0.435 39.423 39.000 -0.020 0.000 1.214 219 F HN -0.021 nan 8.300 nan 0.000 0.536 220 D N 2.258 122.745 120.400 0.146 0.000 2.344 220 D HA 0.175 4.815 4.640 -0.000 0.000 0.244 220 D C -1.992 174.260 176.300 -0.080 0.000 1.134 220 D CA -1.389 52.620 54.000 0.014 0.000 0.930 220 D CB 0.399 41.184 40.800 -0.025 0.000 1.175 220 D HN 0.192 nan 8.370 nan 0.000 0.437 221 P HA -0.263 nan 4.420 nan 0.000 0.220 221 P C 0.955 177.948 177.300 -0.511 0.000 1.144 221 P CA 1.479 64.465 63.100 -0.191 0.000 0.800 221 P CB -0.002 31.688 31.700 -0.017 0.000 0.772 222 A N 0.246 122.618 122.820 -0.747 0.000 1.854 222 A HA -0.105 4.214 4.320 -0.000 0.000 0.214 222 A C 2.280 179.556 177.584 -0.513 0.000 1.192 222 A CA 1.128 52.618 52.037 -0.911 0.000 0.611 222 A CB -1.219 16.891 19.000 -1.482 0.000 0.832 222 A HN -0.002 nan 8.150 nan 0.000 0.442 223 I N 0.663 120.979 120.570 -0.424 0.000 2.179 223 I HA -0.195 3.975 4.170 -0.000 0.000 0.242 223 I C 2.533 178.601 176.117 -0.083 0.000 1.088 223 I CA 2.121 63.287 61.300 -0.225 0.000 1.357 223 I CB -1.931 35.877 38.000 -0.319 0.000 1.051 223 I HN 0.286 nan 8.210 nan 0.000 0.409 224 T N 0.157 114.689 114.554 -0.036 0.000 2.684 224 T HA -0.246 4.104 4.350 -0.000 0.000 0.267 224 T C 1.831 176.527 174.700 -0.006 0.000 1.036 224 T CA 1.667 63.800 62.100 0.054 0.000 1.148 224 T CB -0.285 68.618 68.868 0.058 0.000 0.863 224 T HN 0.411 nan 8.240 nan 0.000 0.436 225 E N -0.327 119.834 120.200 -0.065 0.000 2.110 225 E HA -0.170 4.180 4.350 -0.000 0.000 0.193 225 E C 1.998 178.571 176.600 -0.046 0.000 0.988 225 E CA 0.830 57.202 56.400 -0.048 0.000 0.804 225 E CB -0.188 29.482 29.700 -0.051 0.000 0.745 225 E HN 0.629 nan 8.360 nan 0.000 0.458 226 Y N 1.159 121.361 120.300 -0.164 0.000 2.089 226 Y HA -0.213 4.337 4.550 -0.000 0.000 0.282 226 Y C 2.013 177.779 175.900 -0.223 0.000 1.139 226 Y CA 1.985 59.979 58.100 -0.176 0.000 1.123 226 Y CB -0.299 38.060 38.460 -0.170 0.000 0.980 226 Y HN 0.010 nan 8.280 nan 0.000 0.493 227 I N 0.154 120.627 120.570 -0.162 0.000 2.194 227 I HA -0.377 3.793 4.170 -0.000 0.000 0.246 227 I C 2.494 178.407 176.117 -0.339 0.000 1.093 227 I CA 1.819 62.911 61.300 -0.346 0.000 1.355 227 I CB -0.539 37.401 38.000 -0.099 0.000 1.046 227 I HN 0.315 nan 8.210 nan 0.000 0.413 228 Q N 1.549 121.260 119.800 -0.149 0.000 2.014 228 Q HA -0.232 4.108 4.340 -0.000 0.000 0.207 228 Q C 2.207 178.163 176.000 -0.073 0.000 0.993 228 Q CA 1.906 57.689 55.803 -0.033 0.000 0.850 228 Q CB -0.257 28.473 28.738 -0.013 0.000 0.916 228 Q HN 0.316 nan 8.270 nan 0.000 0.417 229 R N -0.368 120.015 120.500 -0.194 0.000 2.200 229 R HA -0.092 4.247 4.340 -0.000 0.000 0.234 229 R C 2.030 178.115 176.300 -0.358 0.000 1.127 229 R CA 1.176 57.138 56.100 -0.229 0.000 0.989 229 R CB -0.029 30.116 30.300 -0.257 0.000 0.869 229 R HN 0.148 nan 8.270 nan 0.000 0.459 230 K N 0.682 120.760 120.400 -0.536 0.000 2.098 230 K HA -0.034 4.286 4.320 -0.000 0.000 0.203 230 K C 1.801 178.208 176.600 -0.321 0.000 1.051 230 K CA 1.157 57.079 56.287 -0.609 0.000 0.957 230 K CB 0.030 32.005 32.500 -0.874 0.000 0.738 230 K HN 0.157 nan 8.250 nan 0.000 0.447 231 K N -0.168 120.061 120.400 -0.285 0.000 2.031 231 K HA 0.003 4.323 4.320 -0.000 0.000 0.205 231 K C 0.416 176.730 176.600 -0.477 0.000 1.049 231 K CA 0.929 57.022 56.287 -0.324 0.000 0.939 231 K CB 0.041 32.342 32.500 -0.331 0.000 0.717 231 K HN -0.021 nan 8.250 nan 0.000 0.438 232 F N 1.372 121.259 119.950 -0.105 0.000 2.389 232 F HA 0.286 4.813 4.527 -0.000 0.000 0.327 232 F C -2.437 173.303 175.800 -0.099 0.000 1.204 232 F CA -2.749 55.204 58.000 -0.079 0.000 1.209 232 F CB 0.729 39.690 39.000 -0.065 0.000 1.460 232 F HN -0.278 nan 8.300 nan 0.000 0.537 233 P HA -0.017 nan 4.420 nan 0.000 0.258 233 P C -1.945 175.357 177.300 0.002 0.000 1.187 233 P CA -0.588 62.490 63.100 -0.037 0.000 0.767 233 P CB 0.508 32.182 31.700 -0.044 0.000 0.770 234 P HA -0.157 nan 4.420 nan 0.000 0.217 234 P C 0.710 178.007 177.300 -0.005 0.000 1.150 234 P CA 1.382 64.477 63.100 -0.008 0.000 0.832 234 P CB -0.081 31.605 31.700 -0.022 0.000 0.787 235 D N -1.469 118.925 120.400 -0.010 0.000 2.325 235 D HA -0.021 4.619 4.640 -0.000 0.000 0.234 235 D C -0.142 176.160 176.300 0.004 0.000 1.122 235 D CA -0.272 53.727 54.000 -0.003 0.000 0.850 235 D CB -1.648 39.150 40.800 -0.004 0.000 0.921 235 D HN 0.114 nan 8.370 nan 0.000 0.513 236 N N -0.518 118.186 118.700 0.007 0.000 2.741 236 N HA -0.216 4.524 4.740 -0.000 0.000 0.251 236 N C -0.367 175.151 175.510 0.013 0.000 1.112 236 N CA 0.850 53.908 53.050 0.014 0.000 0.750 236 N CB -1.311 37.185 38.487 0.015 0.000 1.119 236 N HN 0.478 nan 8.380 nan 0.000 0.561 237 S N -0.724 114.982 115.700 0.010 0.000 2.641 237 S HA 0.684 5.154 4.470 -0.000 0.000 0.261 237 S C 0.683 175.297 174.600 0.022 0.000 1.257 237 S CA -0.501 57.711 58.200 0.020 0.000 0.983 237 S CB 1.306 64.523 63.200 0.028 0.000 0.990 237 S HN 0.388 nan 8.310 nan 0.000 0.572 238 A N 1.445 124.288 122.820 0.038 0.000 2.401 238 A HA 0.584 4.904 4.320 -0.000 0.000 0.259 238 A C -2.267 175.360 177.584 0.072 0.000 1.103 238 A CA -1.368 50.692 52.037 0.040 0.000 0.789 238 A CB -1.026 17.998 19.000 0.039 0.000 1.035 238 A HN 0.659 nan 8.150 nan 0.000 0.491 239 P HA 0.140 nan 4.420 nan 0.000 0.271 239 P C -0.837 176.602 177.300 0.231 0.000 1.233 239 P CA 0.064 63.200 63.100 0.060 0.000 0.789 239 P CB 0.190 31.865 31.700 -0.041 0.000 0.951 240 Y N 0.342 120.654 120.300 0.019 0.000 2.335 240 Y HA 0.388 4.938 4.550 -0.000 0.000 0.331 240 Y C 1.481 177.478 175.900 0.162 0.000 1.094 240 Y CA -0.524 57.645 58.100 0.114 0.000 1.253 240 Y CB -0.112 38.474 38.460 0.210 0.000 1.203 240 Y HN 0.362 nan 8.280 nan 0.000 0.508 241 G N 1.587 110.475 108.800 0.146 0.000 2.527 241 G HA2 0.491 4.451 3.960 -0.000 0.000 0.248 241 G HA3 0.491 4.451 3.960 -0.000 0.000 0.248 241 G C -0.758 174.101 174.900 -0.068 0.000 1.231 241 G CA -0.204 44.917 45.100 0.035 0.000 0.838 241 G HN 0.810 nan 8.290 nan 0.000 0.570 242 A N -0.133 122.566 122.820 -0.201 0.000 2.337 242 A HA 0.957 5.277 4.320 -0.000 0.000 0.331 242 A C 0.045 177.499 177.584 -0.216 0.000 1.137 242 A CA -0.090 51.654 52.037 -0.488 0.000 0.807 242 A CB 1.705 20.362 19.000 -0.571 0.000 1.250 242 A HN 2.205 nan 8.150 nan 0.000 0.468 243 A N 0.337 123.064 122.820 -0.154 0.000 2.532 243 A HA 0.609 4.929 4.320 -0.000 0.000 0.296 243 A C -1.848 175.828 177.584 0.153 0.000 1.058 243 A CA -0.247 51.792 52.037 0.002 0.000 0.729 243 A CB 0.811 19.812 19.000 0.003 0.000 1.285 243 A HN 1.710 nan 8.150 nan 0.000 0.396 244 Y N 2.668 122.972 120.300 0.007 0.000 2.287 244 Y HA 0.413 4.963 4.550 -0.000 0.000 0.321 244 Y C 0.058 175.998 175.900 0.067 0.000 1.173 244 Y CA -0.457 57.684 58.100 0.067 0.000 1.124 244 Y CB 1.655 40.157 38.460 0.069 0.000 1.201 244 Y HN 0.441 nan 8.280 nan 0.000 0.421 245 V N 3.497 123.243 119.914 -0.280 0.000 2.725 245 V HA 0.151 4.270 4.120 -0.000 0.000 0.247 245 V C 1.572 177.494 176.094 -0.286 0.000 1.058 245 V CA 1.534 63.711 62.300 -0.205 0.000 1.080 245 V CB -0.426 31.311 31.823 -0.144 0.000 0.713 245 V HN 1.292 nan 8.190 nan 0.000 0.465 246 G N 0.393 108.808 108.800 -0.642 0.000 2.131 246 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.223 246 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.223 246 G C 0.128 174.947 174.900 -0.135 0.000 0.990 246 G CA 0.195 45.079 45.100 -0.359 0.000 0.671 246 G HN 0.523 nan 8.290 nan 0.000 0.521 247 S N -0.229 115.361 115.700 -0.184 0.000 2.733 247 S HA 0.540 5.009 4.470 -0.000 0.000 0.294 247 S C 0.984 175.480 174.600 -0.174 0.000 1.149 247 S CA 0.185 58.322 58.200 -0.104 0.000 1.034 247 S CB 1.615 64.765 63.200 -0.083 0.000 1.015 247 S HN 0.434 nan 8.310 nan 0.000 0.486 248 M N 3.494 123.013 119.600 -0.135 0.000 2.110 248 M HA -0.146 4.334 4.480 -0.000 0.000 0.257 248 M C 1.502 177.564 176.300 -0.397 0.000 1.071 248 M CA 2.271 57.415 55.300 -0.260 0.000 1.096 248 M CB -0.400 32.124 32.600 -0.127 0.000 1.300 248 M HN 0.562 nan 8.290 nan 0.000 0.411 249 V N 0.829 120.544 119.914 -0.330 0.000 2.380 249 V HA -0.315 3.805 4.120 -0.000 0.000 0.251 249 V C 2.608 178.485 176.094 -0.362 0.000 1.063 249 V CA 2.060 64.086 62.300 -0.457 0.000 1.055 249 V CB -1.627 29.997 31.823 -0.332 0.000 0.657 249 V HN 0.707 nan 8.190 nan 0.000 0.455 250 A N -0.619 122.056 122.820 -0.241 0.000 1.897 250 A HA -0.172 4.148 4.320 -0.000 0.000 0.215 250 A C 2.063 179.555 177.584 -0.154 0.000 1.181 250 A CA 1.634 53.584 52.037 -0.145 0.000 0.620 250 A CB -0.429 18.507 19.000 -0.107 0.000 0.821 250 A HN 0.537 nan 8.150 nan 0.000 0.443 251 D N -0.159 120.071 120.400 -0.285 0.000 2.103 251 D HA -0.075 4.565 4.640 -0.000 0.000 0.199 251 D C 2.149 178.231 176.300 -0.364 0.000 0.978 251 D CA 1.395 55.209 54.000 -0.309 0.000 0.829 251 D CB -0.333 40.192 40.800 -0.459 0.000 0.981 251 D HN 0.183 nan 8.370 nan 0.000 0.464 252 V N 0.923 120.506 119.914 -0.552 0.000 2.332 252 V HA -0.272 3.848 4.120 -0.000 0.000 0.248 252 V C 2.355 178.328 176.094 -0.203 0.000 1.055 252 V CA 1.812 63.863 62.300 -0.415 0.000 1.038 252 V CB -0.623 30.913 31.823 -0.479 0.000 0.651 252 V HN 0.228 nan 8.190 nan 0.000 0.450 253 H N 0.138 119.051 119.070 -0.261 0.000 2.389 253 H HA -0.116 4.440 4.556 -0.000 0.000 0.299 253 H C 2.474 177.764 175.328 -0.064 0.000 1.081 253 H CA 2.058 58.051 56.048 -0.090 0.000 1.345 253 H CB -0.067 29.680 29.762 -0.025 0.000 1.393 253 H HN 0.226 nan 8.280 nan 0.000 0.520 254 R N -0.461 120.024 120.500 -0.025 0.000 2.081 254 R HA -0.124 4.216 4.340 -0.000 0.000 0.235 254 R C 1.751 178.043 176.300 -0.014 0.000 1.131 254 R CA 1.917 58.022 56.100 0.008 0.000 0.960 254 R CB -0.324 30.024 30.300 0.080 0.000 0.856 254 R HN 0.349 nan 8.270 nan 0.000 0.436 255 T N 1.867 116.409 114.554 -0.020 0.000 2.746 255 T HA -0.166 4.184 4.350 -0.000 0.000 0.267 255 T C 1.710 176.386 174.700 -0.040 0.000 1.039 255 T CA 1.318 63.427 62.100 0.015 0.000 1.142 255 T CB -0.228 68.673 68.868 0.055 0.000 0.866 255 T HN 0.184 nan 8.240 nan 0.000 0.444 256 L N 1.192 122.345 121.223 -0.118 0.000 2.017 256 L HA -0.041 4.299 4.340 -0.000 0.000 0.208 256 L C 2.370 179.112 176.870 -0.213 0.000 1.073 256 L CA 1.554 56.304 54.840 -0.149 0.000 0.745 256 L CB -0.479 41.477 42.059 -0.172 0.000 0.894 256 L HN 0.083 nan 8.230 nan 0.000 0.432 257 V N -1.579 118.126 119.914 -0.350 0.000 2.346 257 V HA -0.216 3.904 4.120 -0.000 0.000 0.244 257 V C 1.911 177.774 176.094 -0.386 0.000 1.037 257 V CA 1.494 63.531 62.300 -0.438 0.000 1.029 257 V CB -0.776 30.652 31.823 -0.660 0.000 0.663 257 V HN 0.403 nan 8.190 nan 0.000 0.454 258 Y N 0.575 120.824 120.300 -0.085 0.000 2.462 258 Y HA 0.529 5.079 4.550 -0.000 0.000 0.261 258 Y C 1.451 177.318 175.900 -0.055 0.000 1.146 258 Y CA 0.092 58.155 58.100 -0.062 0.000 1.283 258 Y CB -0.179 38.248 38.460 -0.054 0.000 1.090 258 Y HN 0.355 nan 8.280 nan 0.000 0.526 259 G N -0.394 108.447 108.800 0.069 0.000 2.795 259 G HA2 0.329 4.288 3.960 -0.000 0.000 0.664 259 G HA3 0.329 4.288 3.960 -0.000 0.000 0.664 259 G C 0.122 175.058 174.900 0.060 0.000 1.381 259 G CA -0.377 44.752 45.100 0.048 0.000 0.853 259 G HN 1.120 nan 8.290 nan 0.000 0.545 260 G N -1.260 107.580 108.800 0.066 0.000 2.342 260 G HA2 0.451 4.411 3.960 -0.000 0.000 0.220 260 G HA3 0.451 4.411 3.960 -0.000 0.000 0.220 260 G C -0.679 174.328 174.900 0.178 0.000 1.243 260 G CA 0.091 45.252 45.100 0.102 0.000 1.083 260 G HN 2.197 nan 8.290 nan 0.000 0.500 261 I N -0.421 120.301 120.570 0.252 0.000 2.619 261 I HA 0.742 4.912 4.170 -0.000 0.000 0.292 261 I C -1.434 174.862 176.117 0.299 0.000 1.100 261 I CA -1.235 60.215 61.300 0.251 0.000 1.043 261 I CB 1.764 39.911 38.000 0.245 0.000 1.239 261 I HN 0.749 nan 8.210 nan 0.000 0.420 262 F N 8.368 128.389 119.950 0.118 0.000 2.482 262 F HA 0.740 5.267 4.527 -0.000 0.000 0.331 262 F C -1.353 174.509 175.800 0.103 0.000 1.115 262 F CA -0.654 57.424 58.000 0.131 0.000 0.955 262 F CB 1.586 40.651 39.000 0.108 0.000 1.136 262 F HN 0.290 nan 8.300 nan 0.000 0.452 263 M N 6.824 125.983 119.600 -0.734 0.000 2.326 263 M HA 0.306 4.786 4.480 -0.000 0.000 0.292 263 M C -1.934 173.961 176.300 -0.675 0.000 1.081 263 M CA -0.657 54.292 55.300 -0.584 0.000 0.919 263 M CB 2.415 34.815 32.600 -0.332 0.000 1.634 263 M HN 0.597 nan 8.290 nan 0.000 0.451 264 Y N 4.397 124.396 120.300 -0.503 0.000 2.513 264 Y HA 0.432 4.981 4.550 -0.000 0.000 0.341 264 Y C -2.717 173.072 175.900 -0.185 0.000 1.075 264 Y CA -2.306 55.628 58.100 -0.276 0.000 1.190 264 Y CB 0.798 39.185 38.460 -0.122 0.000 1.111 264 Y HN 0.345 nan 8.280 nan 0.000 0.644 265 P HA 0.243 nan 4.420 nan 0.000 0.277 265 P C -0.514 176.822 177.300 0.060 0.000 1.271 265 P CA -0.371 62.711 63.100 -0.030 0.000 0.795 265 P CB 1.145 32.749 31.700 -0.159 0.000 1.101 266 A N 2.015 124.860 122.820 0.042 0.000 2.541 266 A HA 0.075 4.394 4.320 -0.000 0.000 0.293 266 A C 0.875 178.503 177.584 0.073 0.000 1.307 266 A CA -0.429 51.641 52.037 0.054 0.000 0.978 266 A CB -1.539 17.485 19.000 0.041 0.000 1.111 266 A HN 0.583 nan 8.150 nan 0.000 0.535 267 N N 3.414 122.154 118.700 0.068 0.000 2.408 267 N HA 0.131 4.871 4.740 -0.000 0.000 0.257 267 N C -0.548 174.978 175.510 0.026 0.000 1.064 267 N CA -0.510 52.577 53.050 0.061 0.000 0.952 267 N CB 1.035 39.459 38.487 -0.105 0.000 1.093 267 N HN 0.484 nan 8.380 nan 0.000 0.490 268 K N 1.421 121.855 120.400 0.056 0.000 2.584 268 K HA -0.201 4.119 4.320 -0.000 0.000 0.277 268 K C 0.292 176.904 176.600 0.020 0.000 0.960 268 K CA 0.613 56.924 56.287 0.039 0.000 0.975 268 K CB 0.250 32.777 32.500 0.044 0.000 0.885 268 K HN 0.739 nan 8.250 nan 0.000 0.515 269 K N 0.730 121.144 120.400 0.025 0.000 3.372 269 K HA -0.233 4.087 4.320 -0.000 0.000 0.272 269 K C -1.545 175.058 176.600 0.006 0.000 1.037 269 K CA 0.813 57.117 56.287 0.027 0.000 0.777 269 K CB -1.482 31.050 32.500 0.052 0.000 1.347 269 K HN 0.695 nan 8.250 nan 0.000 0.460 270 S N -1.060 114.646 115.700 0.010 0.000 3.830 270 S HA -0.020 4.450 4.470 -0.000 0.000 0.605 270 S C -1.823 172.783 174.600 0.009 0.000 0.579 270 S CA -0.198 58.006 58.200 0.006 0.000 1.168 270 S CB -0.084 63.115 63.200 -0.002 0.000 0.612 270 S HN 0.373 nan 8.310 nan 0.000 0.818 271 P HA -0.043 nan 4.420 nan 0.000 0.221 271 P C 0.626 177.933 177.300 0.011 0.000 1.145 271 P CA 1.179 64.290 63.100 0.017 0.000 0.795 271 P CB 0.053 31.763 31.700 0.016 0.000 0.775 272 K N -0.441 119.960 120.400 0.001 0.000 2.493 272 K HA 0.444 4.764 4.320 -0.000 0.000 0.207 272 K C 0.866 177.453 176.600 -0.022 0.000 1.033 272 K CA 0.223 56.504 56.287 -0.010 0.000 1.161 272 K CB -0.173 32.318 32.500 -0.015 0.000 0.873 272 K HN 0.134 nan 8.250 nan 0.000 0.491 273 G N 1.020 109.816 108.800 -0.007 0.000 2.828 273 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.463 273 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.463 273 G C 0.162 175.009 174.900 -0.088 0.000 1.394 273 G CA 0.016 45.107 45.100 -0.016 0.000 0.862 273 G HN 0.246 nan 8.290 nan 0.000 0.540 274 K N -1.045 119.198 120.400 -0.262 0.000 2.367 274 K HA 0.287 4.607 4.320 -0.000 0.000 0.198 274 K C 1.209 177.627 176.600 -0.304 0.000 1.132 274 K CA -0.202 55.907 56.287 -0.298 0.000 0.941 274 K CB 0.005 32.277 32.500 -0.381 0.000 1.052 274 K HN 0.496 nan 8.250 nan 0.000 0.507 275 L N 3.805 124.778 121.223 -0.418 0.000 2.455 275 L HA 0.124 4.464 4.340 -0.000 0.000 0.272 275 L C 0.013 176.789 176.870 -0.156 0.000 1.174 275 L CA -0.325 54.372 54.840 -0.239 0.000 0.869 275 L CB 0.352 42.296 42.059 -0.191 0.000 1.130 275 L HN 0.085 nan 8.230 nan 0.000 0.474 276 R N 1.674 122.091 120.500 -0.140 0.000 2.594 276 R HA 0.089 4.429 4.340 -0.000 0.000 0.272 276 R C 0.703 176.822 176.300 -0.301 0.000 1.074 276 R CA -0.438 55.522 56.100 -0.234 0.000 1.105 276 R CB 0.375 30.466 30.300 -0.349 0.000 1.008 276 R HN 0.472 nan 8.270 nan 0.000 0.472 277 L N 2.575 123.631 121.223 -0.277 0.000 1.993 277 L HA -0.026 4.314 4.340 -0.000 0.000 0.206 277 L C 1.590 178.326 176.870 -0.223 0.000 1.074 277 L CA 1.602 56.323 54.840 -0.198 0.000 0.746 277 L CB -0.550 41.434 42.059 -0.125 0.000 0.896 277 L HN 0.688 nan 8.230 nan 0.000 0.435 278 L N -0.877 120.169 121.223 -0.296 0.000 1.990 278 L HA -0.267 4.073 4.340 -0.000 0.000 0.213 278 L C 2.169 178.993 176.870 -0.077 0.000 1.072 278 L CA 2.098 56.851 54.840 -0.145 0.000 0.755 278 L CB -0.741 41.273 42.059 -0.076 0.000 0.889 278 L HN 0.567 nan 8.230 nan 0.000 0.432 279 Y N -3.298 117.026 120.300 0.040 0.000 2.507 279 Y HA 0.346 4.895 4.550 -0.000 0.000 0.254 279 Y C 1.521 177.432 175.900 0.018 0.000 1.171 279 Y CA -0.534 57.586 58.100 0.034 0.000 1.238 279 Y CB -0.295 38.174 38.460 0.015 0.000 1.148 279 Y HN 0.108 nan 8.280 nan 0.000 0.525 280 E N -0.701 119.481 120.200 -0.030 0.000 3.203 280 E HA 0.074 4.424 4.350 -0.000 0.000 0.200 280 E C 1.422 178.011 176.600 -0.019 0.000 1.089 280 E CA 0.635 57.040 56.400 0.010 0.000 1.430 280 E CB -0.278 29.427 29.700 0.008 0.000 1.328 280 E HN 0.315 nan 8.360 nan 0.000 0.580 281 C N 1.480 120.752 119.300 -0.047 0.000 2.462 281 C HA -0.045 4.415 4.460 -0.000 0.000 0.278 281 C C 2.436 177.433 174.990 0.012 0.000 1.253 281 C CA 1.047 60.057 59.018 -0.013 0.000 1.713 281 C CB -1.201 26.519 27.740 -0.034 0.000 2.049 281 C HN 0.465 nan 8.230 nan 0.000 0.477 282 N N 0.859 119.565 118.700 0.010 0.000 2.036 282 N HA -0.141 4.599 4.740 -0.000 0.000 0.195 282 N C -1.055 174.497 175.510 0.070 0.000 1.037 282 N CA 1.560 54.643 53.050 0.054 0.000 0.855 282 N CB -0.824 37.709 38.487 0.077 0.000 1.033 282 N HN 0.426 nan 8.380 nan 0.000 0.423 283 P HA -0.120 nan 4.420 nan 0.000 0.215 283 P C 1.208 178.549 177.300 0.068 0.000 1.157 283 P CA 1.194 64.300 63.100 0.011 0.000 0.868 283 P CB 0.107 31.777 31.700 -0.050 0.000 0.788 284 M N -1.271 118.351 119.600 0.037 0.000 2.229 284 M HA -0.050 4.430 4.480 -0.000 0.000 0.264 284 M C 2.055 178.395 176.300 0.067 0.000 1.063 284 M CA 1.592 56.913 55.300 0.033 0.000 1.114 284 M CB -1.855 30.729 32.600 -0.027 0.000 1.387 284 M HN -0.107 nan 8.290 nan 0.000 0.420 285 A N -0.776 122.088 122.820 0.074 0.000 1.873 285 A HA -0.203 4.117 4.320 -0.000 0.000 0.215 285 A C 2.154 179.782 177.584 0.074 0.000 1.186 285 A CA 1.232 53.308 52.037 0.065 0.000 0.616 285 A CB -1.151 17.884 19.000 0.059 0.000 0.823 285 A HN 0.459 nan 8.150 nan 0.000 0.442 286 Y N 0.761 121.062 120.300 0.002 0.000 2.128 286 Y HA -0.236 4.314 4.550 -0.000 0.000 0.284 286 Y C 2.404 178.306 175.900 0.004 0.000 1.154 286 Y CA 2.099 60.199 58.100 0.001 0.000 1.149 286 Y CB -0.419 38.032 38.460 -0.014 0.000 0.976 286 Y HN 0.073 nan 8.280 nan 0.000 0.505 287 V N 0.123 120.163 119.914 0.210 0.000 2.255 287 V HA -0.402 3.718 4.120 -0.000 0.000 0.247 287 V C 2.496 178.607 176.094 0.028 0.000 1.051 287 V CA 2.154 64.533 62.300 0.133 0.000 1.018 287 V CB -0.723 31.201 31.823 0.170 0.000 0.641 287 V HN 0.440 nan 8.190 nan 0.000 0.445 288 M N -0.411 119.207 119.600 0.031 0.000 2.082 288 M HA -0.245 4.235 4.480 -0.000 0.000 0.258 288 M C 2.237 178.515 176.300 -0.036 0.000 1.071 288 M CA 1.954 57.257 55.300 0.005 0.000 1.103 288 M CB -1.274 31.338 32.600 0.020 0.000 1.307 288 M HN 0.449 nan 8.290 nan 0.000 0.409 289 E N -0.536 119.621 120.200 -0.072 0.000 2.118 289 E HA -0.195 4.155 4.350 -0.000 0.000 0.195 289 E C 1.984 178.504 176.600 -0.133 0.000 0.992 289 E CA 0.838 57.175 56.400 -0.104 0.000 0.804 289 E CB 0.021 29.638 29.700 -0.137 0.000 0.741 289 E HN 0.305 nan 8.360 nan 0.000 0.458 290 K N 0.070 120.362 120.400 -0.180 0.000 2.211 290 K HA -0.036 4.284 4.320 -0.000 0.000 0.203 290 K C 1.763 178.318 176.600 -0.074 0.000 1.050 290 K CA 0.897 57.092 56.287 -0.154 0.000 0.945 290 K CB -0.055 32.346 32.500 -0.165 0.000 0.732 290 K HN 0.065 nan 8.250 nan 0.000 0.451 291 A N -0.066 122.721 122.820 -0.054 0.000 2.218 291 A HA 0.269 4.588 4.320 -0.000 0.000 0.209 291 A C 1.152 178.715 177.584 -0.035 0.000 1.168 291 A CA 0.968 52.981 52.037 -0.039 0.000 0.804 291 A CB -0.028 18.953 19.000 -0.031 0.000 0.834 291 A HN 0.332 nan 8.150 nan 0.000 0.482 292 G N -2.040 106.737 108.800 -0.038 0.000 2.141 292 G HA2 0.133 4.092 3.960 -0.000 0.000 0.195 292 G HA3 0.133 4.092 3.960 -0.000 0.000 0.195 292 G C 0.487 175.377 174.900 -0.017 0.000 1.012 292 G CA 0.166 45.249 45.100 -0.028 0.000 0.696 292 G HN 1.288 nan 8.290 nan 0.000 0.508 293 G N -1.215 107.575 108.800 -0.017 0.000 3.075 293 G HA2 0.864 4.824 3.960 -0.000 0.000 0.253 293 G HA3 0.864 4.824 3.960 -0.000 0.000 0.253 293 G C -0.396 174.500 174.900 -0.007 0.000 1.353 293 G CA -1.114 43.985 45.100 -0.002 0.000 1.051 293 G HN 0.686 nan 8.290 nan 0.000 0.553 294 L N -0.719 120.505 121.223 0.002 0.000 2.354 294 L HA 0.751 5.091 4.340 -0.000 0.000 0.264 294 L C -0.328 176.541 176.870 -0.001 0.000 1.008 294 L CA -1.183 53.653 54.840 -0.007 0.000 0.819 294 L CB 2.516 44.569 42.059 -0.011 0.000 1.339 294 L HN 0.633 nan 8.230 nan 0.000 0.420 295 A N 0.910 123.724 122.820 -0.010 0.000 2.605 295 A HA 0.605 4.925 4.320 -0.000 0.000 0.293 295 A C -0.585 176.982 177.584 -0.028 0.000 1.216 295 A CA -0.360 51.675 52.037 -0.003 0.000 0.742 295 A CB 1.390 20.398 19.000 0.013 0.000 1.170 295 A HN 0.590 nan 8.150 nan 0.000 0.443 296 T N 0.196 114.716 114.554 -0.056 0.000 2.932 296 T HA 0.544 4.893 4.350 -0.000 0.000 0.289 296 T C 1.266 175.891 174.700 -0.125 0.000 1.039 296 T CA 0.441 62.483 62.100 -0.096 0.000 1.024 296 T CB 1.269 70.059 68.868 -0.130 0.000 1.090 296 T HN 0.936 nan 8.240 nan 0.000 0.496 297 T N -0.194 114.274 114.554 -0.144 0.000 3.081 297 T HA 0.444 4.794 4.350 -0.000 0.000 0.250 297 T C 1.520 176.055 174.700 -0.276 0.000 1.100 297 T CA 0.822 62.829 62.100 -0.155 0.000 1.038 297 T CB 0.003 68.806 68.868 -0.109 0.000 0.962 297 T HN 1.306 nan 8.240 nan 0.000 0.516 298 G N 1.449 110.011 108.800 -0.396 0.000 2.561 298 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.203 298 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.203 298 G C 0.788 175.357 174.900 -0.553 0.000 1.101 298 G CA 0.327 44.941 45.100 -0.810 0.000 0.711 298 G HN 0.493 nan 8.290 nan 0.000 0.511 299 K N 1.140 121.361 120.400 -0.297 0.000 2.161 299 K HA 0.247 4.567 4.320 -0.000 0.000 0.205 299 K C 1.225 177.760 176.600 -0.109 0.000 1.035 299 K CA 1.059 57.254 56.287 -0.154 0.000 0.970 299 K CB 0.119 32.567 32.500 -0.087 0.000 0.866 299 K HN 0.661 nan 8.250 nan 0.000 0.461 300 E N -0.345 119.796 120.200 -0.099 0.000 2.303 300 E HA 0.534 4.884 4.350 -0.000 0.000 0.254 300 E C -1.301 175.258 176.600 -0.069 0.000 0.979 300 E CA -1.128 55.232 56.400 -0.067 0.000 0.843 300 E CB 1.344 31.016 29.700 -0.047 0.000 1.245 300 E HN 0.089 nan 8.360 nan 0.000 0.413 301 A N 0.851 123.644 122.820 -0.045 0.000 2.301 301 A HA 0.329 4.648 4.320 -0.000 0.000 0.298 301 A C 1.000 178.570 177.584 -0.024 0.000 1.185 301 A CA -0.719 51.297 52.037 -0.036 0.000 0.830 301 A CB 0.886 19.872 19.000 -0.023 0.000 1.112 301 A HN 0.489 nan 8.150 nan 0.000 0.508 302 V N 3.253 123.154 119.914 -0.021 0.000 2.282 302 V HA -0.287 3.833 4.120 -0.000 0.000 0.249 302 V C 2.366 178.468 176.094 0.015 0.000 1.057 302 V CA 2.395 64.691 62.300 -0.008 0.000 1.032 302 V CB -0.987 30.836 31.823 0.000 0.000 0.645 302 V HN 0.856 nan 8.190 nan 0.000 0.447 303 L N -0.185 121.056 121.223 0.030 0.000 2.265 303 L HA -0.154 4.186 4.340 -0.000 0.000 0.215 303 L C 1.970 178.874 176.870 0.056 0.000 1.117 303 L CA 1.155 56.033 54.840 0.063 0.000 0.782 303 L CB -0.561 41.544 42.059 0.077 0.000 0.914 303 L HN 0.396 nan 8.230 nan 0.000 0.441 304 D N -0.095 120.321 120.400 0.028 0.000 2.348 304 D HA 0.136 4.776 4.640 -0.000 0.000 0.211 304 D C 0.980 177.286 176.300 0.010 0.000 0.998 304 D CA 0.220 54.232 54.000 0.020 0.000 0.873 304 D CB 0.323 41.128 40.800 0.009 0.000 0.925 304 D HN 0.236 nan 8.370 nan 0.000 0.524 305 I N 1.660 122.232 120.570 0.004 0.000 2.752 305 I HA -0.103 4.066 4.170 -0.000 0.000 0.289 305 I C 0.352 176.465 176.117 -0.007 0.000 1.197 305 I CA 0.085 61.381 61.300 -0.007 0.000 1.432 305 I CB 0.739 38.730 38.000 -0.015 0.000 1.359 305 I HN -0.335 nan 8.210 nan 0.000 0.571 306 V N 8.726 128.630 119.914 -0.016 0.000 2.385 306 V HA 0.202 4.322 4.120 -0.000 0.000 0.269 306 V C -1.912 174.162 176.094 -0.034 0.000 1.043 306 V CA -1.456 60.829 62.300 -0.025 0.000 0.906 306 V CB 0.748 32.557 31.823 -0.023 0.000 0.995 306 V HN 0.620 nan 8.190 nan 0.000 0.467 307 P HA 0.287 nan 4.420 nan 0.000 0.271 307 P C 0.520 177.790 177.300 -0.050 0.000 1.218 307 P CA -0.056 63.013 63.100 -0.052 0.000 0.780 307 P CB 0.787 32.446 31.700 -0.069 0.000 0.901 308 T N -1.304 113.224 114.554 -0.043 0.000 2.969 308 T HA 0.143 4.493 4.350 -0.000 0.000 0.250 308 T C -0.108 174.571 174.700 -0.035 0.000 1.021 308 T CA 0.503 62.582 62.100 -0.035 0.000 1.003 308 T CB 0.007 68.860 68.868 -0.024 0.000 1.040 308 T HN 0.473 nan 8.240 nan 0.000 0.492 309 D N -0.005 120.370 120.400 -0.042 0.000 2.753 309 D HA 0.307 4.947 4.640 -0.000 0.000 0.224 309 D C 1.014 177.265 176.300 -0.082 0.000 1.213 309 D CA -0.725 53.249 54.000 -0.045 0.000 0.833 309 D CB 1.230 42.025 40.800 -0.009 0.000 1.607 309 D HN 0.104 nan 8.370 nan 0.000 0.463 310 I N 0.099 120.585 120.570 -0.139 0.000 2.394 310 I HA -0.049 4.121 4.170 -0.000 0.000 0.251 310 I C 0.684 176.639 176.117 -0.270 0.000 1.136 310 I CA 0.922 62.087 61.300 -0.225 0.000 1.425 310 I CB -0.198 37.618 38.000 -0.307 0.000 1.079 310 I HN 0.309 nan 8.210 nan 0.000 0.425 311 H N 1.951 121.038 119.070 0.028 0.000 2.537 311 H HA 0.270 4.826 4.556 -0.000 0.000 0.295 311 H C 0.342 175.650 175.328 -0.034 0.000 1.054 311 H CA -0.231 55.837 56.048 0.033 0.000 1.156 311 H CB -0.292 29.514 29.762 0.072 0.000 1.468 311 H HN 0.567 nan 8.280 nan 0.000 0.551 312 Q N 1.617 121.416 119.800 -0.002 0.000 2.361 312 Q HA 0.095 4.435 4.340 -0.000 0.000 0.276 312 Q C -0.222 175.740 176.000 -0.065 0.000 1.022 312 Q CA -0.016 55.771 55.803 -0.028 0.000 0.898 312 Q CB 0.826 29.535 28.738 -0.048 0.000 1.246 312 Q HN 0.341 nan 8.270 nan 0.000 0.410 313 R N 1.255 121.725 120.500 -0.050 0.000 2.691 313 R HA 0.865 5.204 4.340 -0.000 0.000 0.259 313 R C -1.192 175.066 176.300 -0.069 0.000 1.048 313 R CA -0.513 55.544 56.100 -0.073 0.000 1.086 313 R CB 1.751 32.015 30.300 -0.059 0.000 1.166 313 R HN 0.707 nan 8.270 nan 0.000 0.526 314 A N 1.212 123.984 122.820 -0.079 0.000 2.594 314 A HA 0.499 4.819 4.320 -0.000 0.000 0.296 314 A C -2.794 174.754 177.584 -0.060 0.000 1.061 314 A CA -1.437 50.563 52.037 -0.062 0.000 0.689 314 A CB 1.785 20.750 19.000 -0.059 0.000 1.280 314 A HN 0.467 nan 8.150 nan 0.000 0.406 315 P HA 0.646 nan 4.420 nan 0.000 0.276 315 P C -0.709 176.571 177.300 -0.035 0.000 1.244 315 P CA -0.154 62.932 63.100 -0.023 0.000 0.801 315 P CB 1.596 33.280 31.700 -0.027 0.000 1.006 316 I N 1.048 121.609 120.570 -0.015 0.000 2.827 316 I HA 0.485 4.655 4.170 -0.000 0.000 0.298 316 I C -1.520 174.569 176.117 -0.048 0.000 1.235 316 I CA -1.231 60.059 61.300 -0.016 0.000 1.021 316 I CB 1.910 39.935 38.000 0.043 0.000 1.259 316 I HN 0.200 nan 8.210 nan 0.000 0.427 317 I N 7.342 127.881 120.570 -0.052 0.000 2.607 317 I HA 0.478 4.648 4.170 -0.000 0.000 0.290 317 I C -1.528 174.591 176.117 0.003 0.000 1.129 317 I CA -0.616 60.641 61.300 -0.072 0.000 1.042 317 I CB 1.980 39.894 38.000 -0.143 0.000 1.242 317 I HN 0.385 nan 8.210 nan 0.000 0.421 318 L N 3.740 125.009 121.223 0.078 0.000 2.568 318 L HA 1.147 5.487 4.340 -0.000 0.000 0.257 318 L C -0.172 176.770 176.870 0.120 0.000 1.024 318 L CA -0.333 54.565 54.840 0.097 0.000 0.854 318 L CB 1.597 43.735 42.059 0.132 0.000 1.460 318 L HN 0.809 nan 8.230 nan 0.000 0.409 319 G N -0.755 108.097 108.800 0.085 0.000 2.302 319 G HA2 0.246 4.206 3.960 -0.000 0.000 0.264 319 G HA3 0.246 4.206 3.960 -0.000 0.000 0.264 319 G C -1.232 173.708 174.900 0.066 0.000 1.335 319 G CA -0.417 44.738 45.100 0.091 0.000 0.982 319 G HN 0.789 nan 8.290 nan 0.000 0.473 320 S N 2.871 118.618 115.700 0.077 0.000 2.552 320 S HA 0.298 4.767 4.470 -0.000 0.000 0.289 320 S C -0.625 174.015 174.600 0.066 0.000 1.304 320 S CA 0.179 58.419 58.200 0.066 0.000 1.063 320 S CB 1.511 64.760 63.200 0.081 0.000 0.848 320 S HN 0.533 nan 8.310 nan 0.000 0.499 321 P HA -0.172 nan 4.420 nan 0.000 0.215 321 P C 0.909 178.240 177.300 0.052 0.000 1.153 321 P CA 1.288 64.410 63.100 0.037 0.000 0.853 321 P CB 0.203 31.917 31.700 0.024 0.000 0.788 322 E N -0.229 120.013 120.200 0.069 0.000 2.106 322 E HA -0.145 4.205 4.350 -0.000 0.000 0.192 322 E C 1.795 178.465 176.600 0.117 0.000 0.984 322 E CA 0.950 57.401 56.400 0.084 0.000 0.806 322 E CB -0.301 29.453 29.700 0.089 0.000 0.750 322 E HN 0.357 nan 8.360 nan 0.000 0.458 323 D N 0.411 120.904 120.400 0.155 0.000 2.123 323 D HA -0.097 4.543 4.640 -0.000 0.000 0.200 323 D C 2.139 178.508 176.300 0.116 0.000 0.976 323 D CA 0.806 54.940 54.000 0.223 0.000 0.831 323 D CB -0.009 40.982 40.800 0.318 0.000 0.974 323 D HN 0.039 nan 8.370 nan 0.000 0.469 324 V N 1.352 121.300 119.914 0.058 0.000 2.515 324 V HA -0.173 3.947 4.120 -0.000 0.000 0.250 324 V C 2.493 178.574 176.094 -0.021 0.000 1.058 324 V CA 1.603 63.892 62.300 -0.019 0.000 1.064 324 V CB -0.686 31.131 31.823 -0.010 0.000 0.675 324 V HN 0.191 nan 8.190 nan 0.000 0.461 325 T N -0.589 113.976 114.554 0.018 0.000 2.857 325 T HA -0.194 4.156 4.350 -0.000 0.000 0.266 325 T C 1.867 176.589 174.700 0.037 0.000 1.048 325 T CA 1.560 63.672 62.100 0.021 0.000 1.139 325 T CB -0.151 68.735 68.868 0.029 0.000 0.874 325 T HN 0.616 nan 8.240 nan 0.000 0.455 326 E N 0.488 120.730 120.200 0.068 0.000 2.085 326 E HA -0.169 4.181 4.350 -0.000 0.000 0.194 326 E C 2.093 178.756 176.600 0.105 0.000 0.994 326 E CA 0.962 57.427 56.400 0.108 0.000 0.801 326 E CB -0.156 29.651 29.700 0.178 0.000 0.743 326 E HN 0.305 nan 8.360 nan 0.000 0.453 327 L N 0.550 121.771 121.223 -0.003 0.000 2.156 327 L HA -0.053 4.287 4.340 -0.000 0.000 0.208 327 L C 2.039 178.966 176.870 0.094 0.000 1.095 327 L CA 1.225 56.009 54.840 -0.093 0.000 0.770 327 L CB -0.209 41.549 42.059 -0.503 0.000 0.914 327 L HN 0.195 nan 8.230 nan 0.000 0.439 328 L N -0.606 120.649 121.223 0.054 0.000 2.083 328 L HA -0.203 4.137 4.340 -0.000 0.000 0.209 328 L C 2.484 179.422 176.870 0.114 0.000 1.083 328 L CA 1.378 56.263 54.840 0.076 0.000 0.752 328 L CB -0.418 41.642 42.059 0.001 0.000 0.899 328 L HN 0.359 nan 8.230 nan 0.000 0.433 329 E N 0.218 120.468 120.200 0.084 0.000 2.031 329 E HA -0.243 4.107 4.350 -0.000 0.000 0.193 329 E C 2.243 178.903 176.600 0.100 0.000 0.994 329 E CA 1.445 57.893 56.400 0.080 0.000 0.800 329 E CB -0.174 29.565 29.700 0.066 0.000 0.752 329 E HN 0.466 nan 8.360 nan 0.000 0.447 330 I N 0.260 120.885 120.570 0.092 0.000 2.264 330 I HA -0.295 3.875 4.170 -0.000 0.000 0.248 330 I C 2.114 178.247 176.117 0.027 0.000 1.111 330 I CA 1.221 62.558 61.300 0.062 0.000 1.382 330 I CB -0.327 37.663 38.000 -0.017 0.000 1.060 330 I HN 0.132 nan 8.210 nan 0.000 0.418 331 Y N 1.190 121.480 120.300 -0.018 0.000 2.333 331 Y HA -0.234 4.316 4.550 -0.000 0.000 0.290 331 Y C 2.679 178.599 175.900 0.033 0.000 1.144 331 Y CA 1.470 59.554 58.100 -0.026 0.000 1.228 331 Y CB -0.205 38.220 38.460 -0.058 0.000 0.985 331 Y HN 0.247 nan 8.280 nan 0.000 0.542 332 Q N -0.344 119.565 119.800 0.182 0.000 2.123 332 Q HA -0.157 4.183 4.340 -0.000 0.000 0.196 332 Q C 2.179 178.244 176.000 0.108 0.000 0.958 332 Q CA 1.038 56.915 55.803 0.124 0.000 0.841 332 Q CB -0.142 28.646 28.738 0.085 0.000 0.915 332 Q HN 0.336 nan 8.270 nan 0.000 0.455 333 K N 0.402 120.875 120.400 0.122 0.000 2.218 333 K HA -0.209 4.111 4.320 -0.000 0.000 0.205 333 K C 1.408 178.035 176.600 0.045 0.000 1.046 333 K CA 1.388 57.729 56.287 0.091 0.000 0.933 333 K CB 0.047 32.626 32.500 0.132 0.000 0.728 333 K HN 0.407 nan 8.250 nan 0.000 0.454 334 H N -1.618 117.438 119.070 -0.023 0.000 2.604 334 H HA 0.283 4.838 4.556 -0.000 0.000 0.273 334 H C 0.300 175.623 175.328 -0.007 0.000 0.971 334 H CA 0.372 56.400 56.048 -0.033 0.000 1.249 334 H CB 1.039 30.752 29.762 -0.082 0.000 1.449 334 H HN 0.246 nan 8.280 nan 0.000 0.512 335 A N -0.539 122.356 122.820 0.126 0.000 2.599 335 A HA 0.686 5.006 4.320 -0.000 0.000 0.290 335 A C -0.565 177.058 177.584 0.064 0.000 1.101 335 A CA 0.178 52.262 52.037 0.079 0.000 0.674 335 A CB 1.015 20.064 19.000 0.082 0.000 1.277 335 A HN 0.181 nan 8.150 nan 0.000 0.419 336 A N -0.615 122.231 122.820 0.044 0.000 1.480 336 A HA 0.478 4.798 4.320 -0.000 0.000 0.207 336 A C 0.405 178.004 177.584 0.026 0.000 1.923 336 A CA 1.070 53.128 52.037 0.035 0.000 1.531 336 A CB 0.098 19.114 19.000 0.028 0.000 1.476 336 A HN 1.212 nan 8.150 nan 0.000 0.317 337 K N 0.000 120.412 120.400 0.020 0.000 2.780 337 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 337 K CA 0.000 56.296 56.287 0.015 0.000 0.838 337 K CB 0.000 32.506 32.500 0.010 0.000 1.064 337 K HN 0.000 nan 8.250 nan 0.000 0.543