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 1z3g_1_I DATA FIRST_RESID 3 DATA SEQUENCE QLQQPGAELV KPGASVKLSc KASGYTFTSY WMHWVKQRPG QGLEWIGMIH DATA SEQUENCE PHSGSTNYNE KFKSKATLTV DKSSSTAYMQ LSSLTSEDSA VYYcARGWDV DATA SEQUENCE AYWGQGTLVT VSAAKTTPPS VYPLAPGSAA QTNSMVTLGc LVKGYFPEPV DATA SEQUENCE TVTWNSGSLS SGVHTFPAVL QSDLYTLSSS VTVPSSTWPS ETVTcNVAHP DATA SEQUENCE ASSTKVDKKI VPRD 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 3 Q HA 0.000 nan 4.340 nan 0.000 0.214 3 Q C 0.000 175.994 176.000 -0.009 0.000 1.003 3 Q CA 0.000 55.795 55.803 -0.014 0.000 1.022 3 Q CB 0.000 28.732 28.738 -0.010 0.000 1.108 4 L N 3.509 124.738 121.223 0.011 0.000 2.260 4 L HA 0.329 4.667 4.340 -0.002 0.000 0.289 4 L C -0.841 176.021 176.870 -0.013 0.000 1.057 4 L CA 0.018 54.859 54.840 0.002 0.000 0.811 4 L CB 0.547 42.622 42.059 0.027 0.000 1.184 4 L HN 0.164 nan 8.230 nan 0.000 0.429 5 Q N 4.996 124.771 119.800 -0.042 0.000 2.333 5 Q HA 0.397 4.735 4.340 -0.002 0.000 0.265 5 Q C -1.204 174.784 176.000 -0.019 0.000 0.989 5 Q CA -0.267 55.519 55.803 -0.028 0.000 0.842 5 Q CB 2.199 30.915 28.738 -0.037 0.000 1.262 5 Q HN 0.695 nan 8.270 nan 0.000 0.451 6 Q N 2.565 122.369 119.800 0.007 0.000 2.248 6 Q HA 0.526 4.864 4.340 -0.002 0.000 0.263 6 Q C -1.973 174.039 176.000 0.021 0.000 1.007 6 Q CA -1.779 54.046 55.803 0.037 0.000 0.877 6 Q CB 1.455 30.232 28.738 0.065 0.000 1.315 6 Q HN 0.374 nan 8.270 nan 0.000 0.454 7 P HA 0.020 nan 4.420 nan 0.000 0.274 7 P C 0.026 177.323 177.300 -0.005 0.000 1.260 7 P CA -0.081 63.022 63.100 0.005 0.000 0.793 7 P CB 0.542 32.246 31.700 0.007 0.000 1.048 8 G N -0.399 108.388 108.800 -0.023 0.000 2.395 8 G HA2 0.301 4.260 3.960 -0.002 0.000 0.214 8 G HA3 0.301 4.260 3.960 -0.002 0.000 0.214 8 G C 0.331 175.207 174.900 -0.039 0.000 1.177 8 G CA 0.926 46.005 45.100 -0.035 0.000 0.794 8 G HN 0.892 nan 8.290 nan 0.000 0.532 9 A N -1.354 121.439 122.820 -0.045 0.000 2.601 9 A HA 0.729 5.048 4.320 -0.002 0.000 0.291 9 A C -1.545 176.010 177.584 -0.048 0.000 1.075 9 A CA -0.630 51.379 52.037 -0.047 0.000 0.671 9 A CB 1.293 20.252 19.000 -0.069 0.000 1.277 9 A HN 0.126 nan 8.150 nan 0.000 0.417 10 E N 0.433 120.605 120.200 -0.046 0.000 2.343 10 E HA 0.354 4.702 4.350 -0.002 0.000 0.278 10 E C -1.840 174.739 176.600 -0.035 0.000 0.910 10 E CA -0.763 55.610 56.400 -0.045 0.000 0.757 10 E CB 2.502 32.171 29.700 -0.052 0.000 1.218 10 E HN 0.461 nan 8.360 nan 0.000 0.435 11 L N 4.177 125.391 121.223 -0.015 0.000 2.277 11 L HA 0.484 4.822 4.340 -0.002 0.000 0.284 11 L C -1.393 175.496 176.870 0.032 0.000 1.028 11 L CA -0.504 54.348 54.840 0.020 0.000 0.835 11 L CB 0.928 43.024 42.059 0.062 0.000 1.215 11 L HN 0.330 nan 8.230 nan 0.000 0.425 12 V N 4.725 124.655 119.914 0.025 0.000 2.680 12 V HA 0.404 4.522 4.120 -0.002 0.000 0.309 12 V C -0.069 176.045 176.094 0.032 0.000 1.052 12 V CA -1.127 61.181 62.300 0.015 0.000 0.908 12 V CB 2.193 34.003 31.823 -0.022 0.000 1.001 12 V HN 0.630 nan 8.190 nan 0.000 0.431 13 K N 4.540 124.955 120.400 0.026 0.000 2.416 13 K HA 0.256 4.575 4.320 -0.002 0.000 0.283 13 K C -2.510 174.101 176.600 0.017 0.000 1.037 13 K CA -1.330 54.974 56.287 0.028 0.000 0.995 13 K CB -0.017 32.493 32.500 0.017 0.000 0.938 13 K HN 0.396 nan 8.250 nan 0.000 0.475 14 P HA -0.166 nan 4.420 nan 0.000 0.259 14 P C 0.766 178.068 177.300 0.003 0.000 1.163 14 P CA 1.105 64.215 63.100 0.016 0.000 0.760 14 P CB 0.378 32.091 31.700 0.021 0.000 0.762 15 G N 1.374 110.171 108.800 -0.004 0.000 2.176 15 G HA2 -0.121 3.837 3.960 -0.002 0.000 0.253 15 G HA3 -0.121 3.837 3.960 -0.002 0.000 0.253 15 G C 0.362 175.252 174.900 -0.017 0.000 0.979 15 G CA 0.193 45.287 45.100 -0.011 0.000 0.641 15 G HN 0.890 nan 8.290 nan 0.000 0.530 16 A N -0.773 122.036 122.820 -0.018 0.000 2.420 16 A HA 0.949 5.267 4.320 -0.002 0.000 0.291 16 A C 0.545 178.106 177.584 -0.038 0.000 1.228 16 A CA 0.713 52.734 52.037 -0.026 0.000 0.933 16 A CB 1.325 20.312 19.000 -0.022 0.000 1.428 16 A HN 1.290 nan 8.150 nan 0.000 0.493 17 S N -2.388 113.284 115.700 -0.048 0.000 2.715 17 S HA 0.772 5.241 4.470 -0.002 0.000 0.307 17 S C -1.353 173.200 174.600 -0.078 0.000 1.119 17 S CA -0.379 57.782 58.200 -0.065 0.000 0.937 17 S CB 1.411 64.573 63.200 -0.063 0.000 1.150 17 S HN 1.116 nan 8.310 nan 0.000 0.521 18 V N 2.064 121.916 119.914 -0.104 0.000 2.891 18 V HA 0.479 4.597 4.120 -0.002 0.000 0.304 18 V C -0.919 175.091 176.094 -0.139 0.000 1.171 18 V CA -0.931 61.297 62.300 -0.120 0.000 0.943 18 V CB 1.954 33.687 31.823 -0.150 0.000 1.037 18 V HN 0.821 nan 8.190 nan 0.000 0.427 19 K N 3.985 124.314 120.400 -0.118 0.000 2.347 19 K HA 0.637 4.955 4.320 -0.002 0.000 0.262 19 K C -0.886 175.682 176.600 -0.054 0.000 1.052 19 K CA -0.485 55.740 56.287 -0.103 0.000 0.946 19 K CB 0.724 33.146 32.500 -0.130 0.000 1.220 19 K HN 0.612 nan 8.250 nan 0.000 0.450 20 L N 2.504 123.651 121.223 -0.127 0.000 2.418 20 L HA 0.275 4.614 4.340 -0.002 0.000 0.265 20 L C 0.430 177.357 176.870 0.095 0.000 1.143 20 L CA -0.317 54.470 54.840 -0.089 0.000 0.809 20 L CB 1.349 43.240 42.059 -0.281 0.000 1.124 20 L HN 0.645 nan 8.230 nan 0.000 0.456 21 S N 0.531 116.349 115.700 0.197 0.000 2.568 21 S HA 0.641 5.109 4.470 -0.002 0.000 0.293 21 S C -0.987 173.727 174.600 0.190 0.000 1.089 21 S CA -0.819 57.499 58.200 0.196 0.000 0.945 21 S CB 1.994 65.314 63.200 0.200 0.000 1.077 21 S HN 0.659 nan 8.310 nan 0.000 0.485 22 c N 2.930 121.544 118.600 0.024 0.000 2.679 22 c HA 0.609 5.178 4.570 -0.002 0.000 0.354 22 c C -0.657 173.316 174.090 -0.194 0.000 1.067 22 c CA -0.584 55.715 56.329 -0.048 0.000 1.317 22 c CB 0.511 42.964 42.510 -0.095 0.000 1.843 22 c HN 0.932 nan 8.230 nan 0.000 0.459 23 K N 2.797 123.094 120.400 -0.171 0.000 2.144 23 K HA 0.770 5.088 4.320 -0.002 0.000 0.270 23 K C -0.306 176.150 176.600 -0.241 0.000 1.005 23 K CA -0.000 56.145 56.287 -0.236 0.000 0.932 23 K CB 1.681 34.084 32.500 -0.163 0.000 1.021 23 K HN 0.831 nan 8.250 nan 0.000 0.462 24 A N 2.267 124.871 122.820 -0.360 0.000 2.457 24 A HA 0.403 4.722 4.320 -0.002 0.000 0.283 24 A C -0.418 176.952 177.584 -0.358 0.000 1.166 24 A CA -0.621 51.239 52.037 -0.294 0.000 0.740 24 A CB 0.513 19.340 19.000 -0.287 0.000 1.181 24 A HN 0.686 nan 8.150 nan 0.000 0.446 25 S N 1.085 116.665 115.700 -0.199 0.000 2.718 25 S HA 0.812 5.280 4.470 -0.002 0.000 0.300 25 S C 0.876 175.429 174.600 -0.078 0.000 1.117 25 S CA 0.082 58.178 58.200 -0.173 0.000 1.002 25 S CB 1.468 64.601 63.200 -0.112 0.000 1.092 25 S HN 2.501 nan 8.310 nan 0.000 0.542 26 G N -0.284 108.482 108.800 -0.057 0.000 2.141 26 G HA2 -0.123 3.836 3.960 -0.002 0.000 0.242 26 G HA3 -0.123 3.836 3.960 -0.002 0.000 0.242 26 G C -0.306 174.673 174.900 0.133 0.000 0.982 26 G CA 0.592 45.705 45.100 0.022 0.000 0.662 26 G HN 2.022 nan 8.290 nan 0.000 0.527 27 Y N -2.581 117.683 120.300 -0.061 0.000 2.662 27 Y HA 0.595 5.143 4.550 -0.002 0.000 0.334 27 Y C -0.004 175.923 175.900 0.044 0.000 1.185 27 Y CA -0.911 57.170 58.100 -0.032 0.000 1.074 27 Y CB 0.172 38.556 38.460 -0.127 0.000 1.330 27 Y HN 0.405 nan 8.280 nan 0.000 0.458 28 T N 2.472 117.092 114.554 0.111 0.000 2.754 28 T HA 0.114 4.463 4.350 -0.002 0.000 0.282 28 T C 0.437 175.185 174.700 0.080 0.000 0.923 28 T CA 0.009 62.142 62.100 0.055 0.000 1.164 28 T CB -0.223 68.701 68.868 0.094 0.000 0.873 28 T HN 0.723 nan 8.240 nan 0.000 0.537 29 F N 2.267 122.006 119.950 -0.353 0.000 2.335 29 F HA 0.072 4.597 4.527 -0.002 0.000 0.296 29 F C 1.876 177.678 175.800 0.003 0.000 1.091 29 F CA 0.295 58.054 58.000 -0.403 0.000 1.399 29 F CB -0.681 37.881 39.000 -0.731 0.000 1.067 29 F HN 0.487 nan 8.300 nan 0.000 0.520 30 T N -1.448 112.507 114.554 -0.999 0.000 4.096 30 T HA 0.187 4.536 4.350 -0.002 0.000 0.241 30 T C 0.746 175.218 174.700 -0.381 0.000 0.869 30 T CA 0.469 62.068 62.100 -0.835 0.000 0.909 30 T CB -0.629 67.954 68.868 -0.475 0.000 1.260 30 T HN 0.324 nan 8.240 nan 0.000 0.692 31 S N -0.645 114.923 115.700 -0.221 0.000 2.691 31 S HA 0.294 4.763 4.470 -0.002 0.000 0.258 31 S C -0.612 173.786 174.600 -0.338 0.000 1.078 31 S CA -0.392 57.721 58.200 -0.145 0.000 1.000 31 S CB 0.310 63.560 63.200 0.083 0.000 0.942 31 S HN 0.649 nan 8.310 nan 0.000 0.521 32 Y N 0.064 120.180 120.300 -0.306 0.000 2.429 32 Y HA 0.517 5.065 4.550 -0.002 0.000 0.342 32 Y C -0.384 175.250 175.900 -0.443 0.000 1.004 32 Y CA -2.071 55.872 58.100 -0.261 0.000 1.075 32 Y CB 0.345 38.766 38.460 -0.066 0.000 1.214 32 Y HN 0.143 nan 8.280 nan 0.000 0.455 33 W N 2.952 124.041 121.300 -0.352 0.000 2.148 33 W HA 0.282 4.940 4.660 -0.002 0.000 0.347 33 W C 0.016 176.409 176.519 -0.211 0.000 1.288 33 W CA -0.054 57.066 57.345 -0.375 0.000 1.252 33 W CB 0.302 29.469 29.460 -0.488 0.000 1.156 33 W HN 0.294 nan 8.180 nan 0.000 0.580 34 M N 3.759 123.347 119.600 -0.021 0.000 2.085 34 M HA 0.262 4.741 4.480 -0.002 0.000 0.309 34 M C -0.788 175.418 176.300 -0.157 0.000 0.947 34 M CA -0.210 55.062 55.300 -0.047 0.000 0.918 34 M CB 0.444 33.023 32.600 -0.035 0.000 1.504 34 M HN 0.348 nan 8.290 nan 0.000 0.420 35 H N 2.331 121.292 119.070 -0.181 0.000 2.496 35 H HA 0.419 4.974 4.556 -0.002 0.000 0.342 35 H C -1.313 173.714 175.328 -0.501 0.000 1.170 35 H CA -0.362 55.578 56.048 -0.181 0.000 1.274 35 H CB 1.103 30.842 29.762 -0.038 0.000 1.538 35 H HN 0.659 nan 8.280 nan 0.000 0.542 36 W N 0.415 121.612 121.300 -0.171 0.000 2.844 36 W HA 0.470 5.129 4.660 -0.002 0.000 0.340 36 W C -1.045 175.325 176.519 -0.248 0.000 1.093 36 W CA -0.561 56.681 57.345 -0.171 0.000 1.212 36 W CB 1.800 31.192 29.460 -0.114 0.000 1.422 36 W HN 0.169 nan 8.180 nan 0.000 0.515 37 V N 2.883 122.871 119.914 0.123 0.000 2.623 37 V HA 0.281 4.400 4.120 -0.002 0.000 0.304 37 V C -0.409 175.746 176.094 0.101 0.000 1.054 37 V CA -1.591 60.739 62.300 0.051 0.000 0.882 37 V CB 1.718 33.569 31.823 0.046 0.000 1.002 37 V HN 0.423 nan 8.190 nan 0.000 0.424 38 K N 4.145 124.513 120.400 -0.053 0.000 2.284 38 K HA 0.453 4.772 4.320 -0.002 0.000 0.287 38 K C -0.460 176.099 176.600 -0.068 0.000 1.081 38 K CA -0.325 55.814 56.287 -0.247 0.000 0.910 38 K CB 0.996 33.406 32.500 -0.151 0.000 1.088 38 K HN 0.773 nan 8.250 nan 0.000 0.478 39 Q N 4.347 124.127 119.800 -0.034 0.000 2.316 39 Q HA 0.319 4.658 4.340 -0.002 0.000 0.264 39 Q C -1.095 174.940 176.000 0.058 0.000 0.987 39 Q CA -0.763 55.106 55.803 0.111 0.000 0.852 39 Q CB 1.219 30.166 28.738 0.348 0.000 1.287 39 Q HN 0.456 nan 8.270 nan 0.000 0.448 40 R N 3.373 123.917 120.500 0.072 0.000 2.856 40 R HA 0.445 4.784 4.340 -0.002 0.000 0.258 40 R C -1.856 174.492 176.300 0.079 0.000 1.066 40 R CA -2.074 54.069 56.100 0.070 0.000 1.045 40 R CB 0.729 31.070 30.300 0.067 0.000 1.178 40 R HN 0.638 nan 8.270 nan 0.000 0.499 41 P HA -0.032 nan 4.420 nan 0.000 0.213 41 P C 0.739 178.077 177.300 0.064 0.000 1.169 41 P CA 1.057 64.201 63.100 0.073 0.000 0.885 41 P CB 0.116 31.862 31.700 0.077 0.000 0.779 42 G N 0.038 108.876 108.800 0.062 0.000 3.639 42 G HA2 0.187 4.145 3.960 -0.002 0.000 0.279 42 G HA3 0.187 4.145 3.960 -0.002 0.000 0.279 42 G C 0.325 175.256 174.900 0.052 0.000 1.312 42 G CA 0.070 45.203 45.100 0.054 0.000 1.355 42 G HN 0.149 nan 8.290 nan 0.000 0.595 43 Q N -1.235 118.598 119.800 0.055 0.000 2.707 43 Q HA 0.547 4.885 4.340 -0.002 0.000 0.307 43 Q C -0.033 175.998 176.000 0.052 0.000 0.934 43 Q CA -0.508 55.328 55.803 0.055 0.000 0.753 43 Q CB 1.375 30.151 28.738 0.063 0.000 1.478 43 Q HN 0.273 nan 8.270 nan 0.000 0.458 44 G N -0.197 108.634 108.800 0.052 0.000 2.613 44 G HA2 0.612 4.571 3.960 -0.002 0.000 0.303 44 G HA3 0.612 4.571 3.960 -0.002 0.000 0.303 44 G C -0.788 174.150 174.900 0.065 0.000 1.312 44 G CA -0.558 44.570 45.100 0.047 0.000 1.036 44 G HN 0.274 nan 8.290 nan 0.000 0.513 45 L N -0.131 121.130 121.223 0.064 0.000 2.418 45 L HA 0.519 4.858 4.340 -0.002 0.000 0.265 45 L C 0.368 177.305 176.870 0.112 0.000 1.143 45 L CA -0.317 54.579 54.840 0.093 0.000 0.809 45 L CB 0.926 43.047 42.059 0.102 0.000 1.124 45 L HN 0.746 nan 8.230 nan 0.000 0.456 46 E N 0.271 120.544 120.200 0.121 0.000 2.304 46 E HA 0.224 4.573 4.350 -0.002 0.000 0.277 46 E C -1.821 174.831 176.600 0.086 0.000 0.898 46 E CA -0.832 55.650 56.400 0.137 0.000 0.764 46 E CB 1.081 30.878 29.700 0.163 0.000 1.216 46 E HN 0.553 nan 8.360 nan 0.000 0.419 47 W N 5.904 127.171 121.300 -0.054 0.000 2.485 47 W HA 0.296 4.955 4.660 -0.002 0.000 0.315 47 W C -0.002 176.373 176.519 -0.240 0.000 1.304 47 W CA -0.313 56.984 57.345 -0.081 0.000 1.345 47 W CB 0.464 29.919 29.460 -0.008 0.000 1.368 47 W HN 0.705 nan 8.180 nan 0.000 0.497 48 I N 4.876 124.918 120.570 -0.879 0.000 2.235 48 I HA 0.165 4.333 4.170 -0.002 0.000 0.241 48 I C 1.542 176.999 176.117 -1.100 0.000 1.085 48 I CA 1.318 61.966 61.300 -1.086 0.000 1.378 48 I CB -0.562 37.044 38.000 -0.655 0.000 1.076 48 I HN 0.563 nan 8.210 nan 0.000 0.415 49 G N 0.370 108.248 108.800 -1.535 0.000 2.322 49 G HA2 0.504 4.463 3.960 -0.002 0.000 0.295 49 G HA3 0.504 4.463 3.960 -0.002 0.000 0.295 49 G C -1.288 173.171 174.900 -0.735 0.000 1.369 49 G CA -0.470 43.847 45.100 -1.304 0.000 0.821 49 G HN 0.094 nan 8.290 nan 0.000 0.536 50 M N -0.837 118.611 119.600 -0.253 0.000 2.569 50 M HA 0.912 5.390 4.480 -0.002 0.000 0.279 50 M C -1.965 174.401 176.300 0.109 0.000 1.253 50 M CA -1.087 54.199 55.300 -0.023 0.000 0.867 50 M CB 2.740 35.342 32.600 0.003 0.000 1.727 50 M HN 1.002 nan 8.290 nan 0.000 0.467 51 I N 1.549 122.240 120.570 0.202 0.000 2.644 51 I HA 0.421 4.590 4.170 -0.002 0.000 0.291 51 I C -1.792 174.272 176.117 -0.088 0.000 1.180 51 I CA -0.368 61.011 61.300 0.132 0.000 1.040 51 I CB 1.972 40.007 38.000 0.058 0.000 1.255 51 I HN 0.932 nan 8.210 nan 0.000 0.422 52 H N 8.849 127.536 119.070 -0.638 0.000 2.594 52 H HA 0.447 5.002 4.556 -0.002 0.000 0.304 52 H C -2.346 172.643 175.328 -0.564 0.000 1.068 52 H CA -2.088 53.293 56.048 -1.113 0.000 1.308 52 H CB 1.988 30.530 29.762 -2.034 0.000 1.409 52 H HN 0.428 nan 8.280 nan 0.000 0.460 53 P HA -0.193 nan 4.420 nan 0.000 0.214 53 P C 1.662 178.884 177.300 -0.129 0.000 1.163 53 P CA 1.269 64.187 63.100 -0.304 0.000 0.883 53 P CB 0.004 31.285 31.700 -0.699 0.000 0.788 54 H N 0.183 119.179 119.070 -0.123 0.000 2.292 54 H HA -0.186 4.369 4.556 -0.002 0.000 0.292 54 H C 1.755 177.043 175.328 -0.067 0.000 1.100 54 H CA 2.746 58.756 56.048 -0.063 0.000 1.238 54 H CB -0.185 29.579 29.762 0.003 0.000 1.355 54 H HN 0.188 nan 8.280 nan 0.000 0.484 55 S N -1.623 113.965 115.700 -0.185 0.000 2.499 55 S HA 0.219 4.688 4.470 -0.002 0.000 0.225 55 S C 1.742 176.263 174.600 -0.131 0.000 1.050 55 S CA 0.802 58.859 58.200 -0.239 0.000 0.928 55 S CB 0.782 63.866 63.200 -0.193 0.000 0.803 55 S HN 0.791 nan 8.310 nan 0.000 0.506 56 G N 1.652 110.394 108.800 -0.096 0.000 2.157 56 G HA2 -0.241 3.717 3.960 -0.002 0.000 0.239 56 G HA3 -0.241 3.717 3.960 -0.002 0.000 0.239 56 G C 0.119 175.012 174.900 -0.011 0.000 0.982 56 G CA 0.105 45.180 45.100 -0.042 0.000 0.650 56 G HN 1.403 nan 8.290 nan 0.000 0.527 57 S N 0.561 116.243 115.700 -0.028 0.000 2.560 57 S HA 0.568 5.036 4.470 -0.002 0.000 0.284 57 S C 0.432 175.116 174.600 0.139 0.000 1.327 57 S CA 0.742 58.979 58.200 0.061 0.000 1.055 57 S CB 1.452 64.706 63.200 0.089 0.000 0.868 57 S HN 1.302 nan 8.310 nan 0.000 0.506 58 T N 0.075 114.722 114.554 0.155 0.000 2.932 58 T HA 0.555 4.903 4.350 -0.002 0.000 0.289 58 T C -0.667 174.095 174.700 0.104 0.000 1.039 58 T CA -1.040 61.106 62.100 0.077 0.000 1.024 58 T CB 1.229 70.035 68.868 -0.103 0.000 1.090 58 T HN 0.766 nan 8.240 nan 0.000 0.496 59 N N 0.793 119.490 118.700 -0.005 0.000 2.558 59 N HA 0.264 5.003 4.740 -0.002 0.000 0.285 59 N C -1.772 173.771 175.510 0.054 0.000 1.112 59 N CA -0.375 52.735 53.050 0.100 0.000 0.857 59 N CB 1.286 39.887 38.487 0.190 0.000 1.376 59 N HN 0.567 nan 8.380 nan 0.000 0.526 60 Y N 1.229 121.648 120.300 0.199 0.000 2.334 60 Y HA 0.229 4.777 4.550 -0.002 0.000 0.328 60 Y C 1.062 177.106 175.900 0.241 0.000 1.130 60 Y CA -0.670 57.494 58.100 0.106 0.000 1.163 60 Y CB 0.602 39.120 38.460 0.098 0.000 1.207 60 Y HN 0.483 nan 8.280 nan 0.000 0.471 61 N N 2.704 121.611 118.700 0.346 0.000 2.356 61 N HA -0.118 4.620 4.740 -0.002 0.000 0.252 61 N C 0.407 176.140 175.510 0.371 0.000 1.241 61 N CA 0.413 53.718 53.050 0.426 0.000 0.861 61 N CB 0.669 39.324 38.487 0.281 0.000 1.075 61 N HN 0.692 nan 8.380 nan 0.000 0.461 62 E N 2.774 123.158 120.200 0.305 0.000 2.463 62 E HA -0.089 4.260 4.350 -0.002 0.000 0.191 62 E C 0.722 177.439 176.600 0.195 0.000 1.083 62 E CA 0.223 56.757 56.400 0.222 0.000 0.872 62 E CB 0.283 30.085 29.700 0.170 0.000 0.966 62 E HN 0.638 nan 8.360 nan 0.000 0.491 63 K N -0.279 120.287 120.400 0.277 0.000 2.244 63 K HA 0.051 4.370 4.320 -0.002 0.000 0.200 63 K C 1.190 177.881 176.600 0.151 0.000 1.052 63 K CA 0.262 56.679 56.287 0.216 0.000 0.980 63 K CB 0.247 32.929 32.500 0.305 0.000 0.838 63 K HN -0.066 nan 8.250 nan 0.000 0.481 64 F N 2.042 122.035 119.950 0.072 0.000 2.619 64 F HA 0.142 4.668 4.527 -0.002 0.000 0.293 64 F C 1.995 177.776 175.800 -0.032 0.000 1.119 64 F CA 0.341 58.366 58.000 0.042 0.000 1.445 64 F CB -0.132 38.911 39.000 0.072 0.000 1.119 64 F HN -0.016 nan 8.300 nan 0.000 0.573 65 K N 1.046 121.530 120.400 0.140 0.000 2.091 65 K HA -0.397 3.922 4.320 -0.002 0.000 0.225 65 K C 2.093 178.550 176.600 -0.237 0.000 1.028 65 K CA 2.881 59.097 56.287 -0.118 0.000 0.965 65 K CB -0.794 31.700 32.500 -0.009 0.000 0.786 65 K HN 0.401 nan 8.250 nan 0.000 0.459 66 S N 0.196 115.829 115.700 -0.112 0.000 2.371 66 S HA -0.115 4.354 4.470 -0.002 0.000 0.224 66 S C 1.952 176.491 174.600 -0.103 0.000 1.029 66 S CA 1.330 59.464 58.200 -0.108 0.000 0.978 66 S CB -0.264 62.895 63.200 -0.069 0.000 0.833 66 S HN 0.397 nan 8.310 nan 0.000 0.466 67 K N 2.839 123.190 120.400 -0.080 0.000 2.147 67 K HA 0.209 4.528 4.320 -0.002 0.000 0.205 67 K C 0.392 176.970 176.600 -0.036 0.000 1.049 67 K CA 1.049 57.297 56.287 -0.064 0.000 0.936 67 K CB -0.488 31.954 32.500 -0.097 0.000 0.722 67 K HN 0.574 nan 8.250 nan 0.000 0.446 68 A N -1.071 121.732 122.820 -0.028 0.000 2.498 68 A HA 0.633 4.952 4.320 -0.002 0.000 0.298 68 A C -1.199 176.377 177.584 -0.013 0.000 1.075 68 A CA -0.697 51.346 52.037 0.008 0.000 0.714 68 A CB 1.880 20.953 19.000 0.121 0.000 1.299 68 A HN 0.069 nan 8.150 nan 0.000 0.407 69 T N 2.278 116.860 114.554 0.047 0.000 2.847 69 T HA 0.480 4.829 4.350 -0.002 0.000 0.291 69 T C -0.473 174.330 174.700 0.172 0.000 0.998 69 T CA -0.157 62.029 62.100 0.143 0.000 0.967 69 T CB 0.392 69.294 68.868 0.057 0.000 0.954 69 T HN 0.482 nan 8.240 nan 0.000 0.441 70 L N 3.601 125.002 121.223 0.296 0.000 2.371 70 L HA 0.599 4.937 4.340 -0.002 0.000 0.272 70 L C 0.607 177.577 176.870 0.165 0.000 1.124 70 L CA -0.131 54.805 54.840 0.159 0.000 0.816 70 L CB 0.853 42.955 42.059 0.073 0.000 1.129 70 L HN 0.690 nan 8.230 nan 0.000 0.448 71 T N 0.802 115.466 114.554 0.183 0.000 2.787 71 T HA 0.608 4.956 4.350 -0.002 0.000 0.297 71 T C -1.149 173.682 174.700 0.219 0.000 1.221 71 T CA -0.656 61.562 62.100 0.198 0.000 1.006 71 T CB 2.295 71.302 68.868 0.232 0.000 1.328 71 T HN 0.292 nan 8.240 nan 0.000 0.509 72 V N 1.088 121.129 119.914 0.211 0.000 2.711 72 V HA 0.529 4.647 4.120 -0.002 0.000 0.304 72 V C -1.759 174.454 176.094 0.199 0.000 1.097 72 V CA -0.726 61.683 62.300 0.182 0.000 0.906 72 V CB 1.986 33.901 31.823 0.154 0.000 1.015 72 V HN 1.030 nan 8.190 nan 0.000 0.427 73 D N 4.888 125.392 120.400 0.173 0.000 2.638 73 D HA 0.236 4.875 4.640 -0.002 0.000 0.245 73 D C 1.176 177.540 176.300 0.108 0.000 1.176 73 D CA -0.062 54.042 54.000 0.173 0.000 0.996 73 D CB 0.880 41.847 40.800 0.279 0.000 1.012 73 D HN 0.571 nan 8.370 nan 0.000 0.515 74 K N 0.812 121.304 120.400 0.154 0.000 2.097 74 K HA -0.311 4.008 4.320 -0.002 0.000 0.214 74 K C 1.870 178.544 176.600 0.124 0.000 1.052 74 K CA 1.907 58.312 56.287 0.197 0.000 0.932 74 K CB -0.153 32.419 32.500 0.120 0.000 0.716 74 K HN 0.356 nan 8.250 nan 0.000 0.455 75 S N -0.142 115.602 115.700 0.073 0.000 2.381 75 S HA -0.228 4.241 4.470 -0.002 0.000 0.230 75 S C 1.643 176.248 174.600 0.008 0.000 1.052 75 S CA 2.273 60.498 58.200 0.040 0.000 1.068 75 S CB -0.433 62.789 63.200 0.037 0.000 0.918 75 S HN 0.481 nan 8.310 nan 0.000 0.448 76 S N -0.024 115.664 115.700 -0.020 0.000 2.602 76 S HA 0.342 4.810 4.470 -0.002 0.000 0.240 76 S C 0.498 174.971 174.600 -0.211 0.000 0.992 76 S CA 0.584 58.736 58.200 -0.081 0.000 0.971 76 S CB -0.453 62.718 63.200 -0.049 0.000 0.855 76 S HN 1.511 nan 8.310 nan 0.000 0.481 77 S N 0.257 115.797 115.700 -0.267 0.000 3.477 77 S HA -0.200 4.269 4.470 -0.002 0.000 0.371 77 S C 0.376 174.410 174.600 -0.945 0.000 0.965 77 S CA 0.895 58.621 58.200 -0.789 0.000 1.239 77 S CB -3.071 59.708 63.200 -0.701 0.000 0.918 77 S HN 1.349 nan 8.310 nan 0.000 0.498 78 T N -2.752 111.440 114.554 -0.604 0.000 2.844 78 T HA 0.921 5.269 4.350 -0.002 0.000 0.274 78 T C -0.249 174.164 174.700 -0.478 0.000 0.991 78 T CA -0.532 61.231 62.100 -0.561 0.000 0.983 78 T CB 1.877 70.424 68.868 -0.535 0.000 1.310 78 T HN 1.961 nan 8.240 nan 0.000 0.596 79 A N 0.285 122.790 122.820 -0.524 0.000 2.532 79 A HA 0.653 4.972 4.320 -0.002 0.000 0.296 79 A C -1.813 175.670 177.584 -0.168 0.000 1.058 79 A CA -0.934 50.972 52.037 -0.218 0.000 0.729 79 A CB 0.606 19.646 19.000 0.068 0.000 1.285 79 A HN 0.786 nan 8.150 nan 0.000 0.396 80 Y N 0.797 121.221 120.300 0.205 0.000 2.587 80 Y HA 0.814 5.362 4.550 -0.002 0.000 0.337 80 Y C 0.263 176.111 175.900 -0.087 0.000 1.065 80 Y CA -0.898 57.242 58.100 0.066 0.000 1.126 80 Y CB 2.427 40.894 38.460 0.011 0.000 1.279 80 Y HN 0.755 nan 8.280 nan 0.000 0.489 81 M N 3.422 122.942 119.600 -0.133 0.000 2.182 81 M HA 0.279 4.758 4.480 -0.002 0.000 0.266 81 M C -1.947 174.206 176.300 -0.245 0.000 0.989 81 M CA -0.568 54.526 55.300 -0.343 0.000 1.003 81 M CB 1.583 33.594 32.600 -0.982 0.000 1.812 81 M HN 0.776 nan 8.290 nan 0.000 0.472 82 Q N 5.952 125.673 119.800 -0.131 0.000 2.509 82 Q HA 0.426 4.765 4.340 -0.002 0.000 0.230 82 Q C -1.378 174.559 176.000 -0.106 0.000 1.089 82 Q CA -0.572 55.160 55.803 -0.118 0.000 0.901 82 Q CB 0.538 29.225 28.738 -0.085 0.000 1.208 82 Q HN 0.793 nan 8.270 nan 0.000 0.529 83 L N 2.173 123.312 121.223 -0.140 0.000 2.467 83 L HA 0.314 4.652 4.340 -0.002 0.000 0.270 83 L C 0.527 177.344 176.870 -0.087 0.000 1.205 83 L CA 0.122 54.902 54.840 -0.101 0.000 0.828 83 L CB 0.618 42.591 42.059 -0.143 0.000 1.101 83 L HN 0.806 nan 8.230 nan 0.000 0.479 84 S N -0.869 114.792 115.700 -0.064 0.000 2.607 84 S HA 0.532 5.001 4.470 -0.002 0.000 0.273 84 S C -0.249 174.322 174.600 -0.049 0.000 1.148 84 S CA -0.448 57.717 58.200 -0.058 0.000 0.833 84 S CB 1.804 64.972 63.200 -0.055 0.000 1.130 84 S HN 0.590 nan 8.310 nan 0.000 0.470 85 S N -0.136 115.539 115.700 -0.042 0.000 3.628 85 S HA -0.146 4.322 4.470 -0.002 0.000 0.373 85 S C -0.199 174.383 174.600 -0.029 0.000 0.968 85 S CA 0.226 58.406 58.200 -0.034 0.000 1.215 85 S CB -1.907 61.272 63.200 -0.035 0.000 0.912 85 S HN 0.804 nan 8.310 nan 0.000 0.495 86 L N 2.470 123.677 121.223 -0.027 0.000 2.565 86 L HA 0.235 4.574 4.340 -0.002 0.000 0.275 86 L C 1.389 178.258 176.870 -0.001 0.000 1.137 86 L CA 0.881 55.710 54.840 -0.018 0.000 0.915 86 L CB 0.306 42.349 42.059 -0.026 0.000 1.232 86 L HN 0.568 nan 8.230 nan 0.000 0.473 87 T N -0.646 113.910 114.554 0.003 0.000 2.771 87 T HA 0.156 4.505 4.350 -0.002 0.000 0.290 87 T C 1.350 176.070 174.700 0.034 0.000 1.005 87 T CA -0.021 62.087 62.100 0.013 0.000 0.944 87 T CB 0.969 69.840 68.868 0.005 0.000 1.147 87 T HN 0.562 nan 8.240 nan 0.000 0.534 88 S N -1.098 114.626 115.700 0.041 0.000 2.561 88 S HA 0.037 4.505 4.470 -0.002 0.000 0.225 88 S C 1.632 176.274 174.600 0.069 0.000 0.977 88 S CA 0.588 58.825 58.200 0.060 0.000 0.926 88 S CB -0.466 62.770 63.200 0.059 0.000 0.769 88 S HN 0.762 nan 8.310 nan 0.000 0.533 89 E N 1.782 122.016 120.200 0.057 0.000 2.216 89 E HA 0.000 4.349 4.350 -0.002 0.000 0.192 89 E C 0.751 177.410 176.600 0.098 0.000 0.988 89 E CA 0.885 57.322 56.400 0.061 0.000 0.834 89 E CB -0.210 29.508 29.700 0.030 0.000 0.772 89 E HN 0.480 nan 8.360 nan 0.000 0.479 90 D N -0.246 120.218 120.400 0.107 0.000 2.363 90 D HA -0.001 4.638 4.640 -0.002 0.000 0.226 90 D C -0.288 176.175 176.300 0.272 0.000 1.020 90 D CA 0.320 54.435 54.000 0.192 0.000 0.892 90 D CB 0.011 40.875 40.800 0.106 0.000 0.900 90 D HN -0.078 nan 8.370 nan 0.000 0.531 91 S N 0.664 116.479 115.700 0.190 0.000 2.414 91 S HA 0.573 5.042 4.470 -0.002 0.000 0.290 91 S C 0.220 174.957 174.600 0.227 0.000 1.160 91 S CA -0.507 57.807 58.200 0.191 0.000 1.069 91 S CB 0.991 64.268 63.200 0.128 0.000 1.012 91 S HN 0.294 nan 8.310 nan 0.000 0.510 92 A N 3.032 126.061 122.820 0.349 0.000 2.536 92 A HA 0.704 5.023 4.320 -0.002 0.000 0.293 92 A C -1.095 176.650 177.584 0.269 0.000 1.119 92 A CA -0.754 51.415 52.037 0.221 0.000 0.654 92 A CB 0.685 19.678 19.000 -0.011 0.000 1.291 92 A HN 0.469 nan 8.150 nan 0.000 0.439 93 V N 1.013 120.994 119.914 0.111 0.000 2.432 93 V HA 0.355 4.473 4.120 -0.002 0.000 0.271 93 V C -1.061 175.046 176.094 0.021 0.000 1.046 93 V CA 0.239 62.581 62.300 0.071 0.000 0.945 93 V CB 0.031 31.842 31.823 -0.021 0.000 0.992 93 V HN 0.633 nan 8.190 nan 0.000 0.471 94 Y N 4.097 124.382 120.300 -0.025 0.000 2.335 94 Y HA 0.564 5.113 4.550 -0.002 0.000 0.338 94 Y C -0.285 175.674 175.900 0.097 0.000 0.977 94 Y CA -0.492 57.682 58.100 0.123 0.000 1.114 94 Y CB 1.545 40.087 38.460 0.136 0.000 1.182 94 Y HN 0.522 nan 8.280 nan 0.000 0.463 95 Y N 1.517 122.004 120.300 0.312 0.000 2.457 95 Y HA 0.522 5.071 4.550 -0.002 0.000 0.333 95 Y C -0.029 175.797 175.900 -0.123 0.000 1.119 95 Y CA -0.698 57.486 58.100 0.141 0.000 1.143 95 Y CB 1.531 40.071 38.460 0.133 0.000 1.230 95 Y HN 0.575 nan 8.280 nan 0.000 0.469 96 c N 2.252 120.740 118.600 -0.188 0.000 2.529 96 c HA 0.986 5.554 4.570 -0.002 0.000 0.329 96 c C -0.303 173.435 174.090 -0.586 0.000 1.194 96 c CA 0.038 55.959 56.329 -0.679 0.000 1.779 96 c CB 0.057 42.179 42.510 -0.648 0.000 2.322 96 c HN 0.983 nan 8.230 nan 0.000 0.500 97 A N 3.782 126.237 122.820 -0.608 0.000 2.410 97 A HA 0.792 5.111 4.320 -0.002 0.000 0.300 97 A C -1.572 175.910 177.584 -0.170 0.000 1.077 97 A CA -0.605 51.136 52.037 -0.494 0.000 0.610 97 A CB 0.870 19.184 19.000 -1.144 0.000 1.371 97 A HN 0.803 nan 8.150 nan 0.000 0.510 98 R N -0.529 119.931 120.500 -0.066 0.000 2.628 98 R HA 0.572 4.911 4.340 -0.002 0.000 0.288 98 R C 0.330 176.769 176.300 0.232 0.000 0.980 98 R CA 0.403 56.566 56.100 0.105 0.000 0.891 98 R CB 1.913 32.198 30.300 -0.024 0.000 1.188 98 R HN 2.569 nan 8.270 nan 0.000 0.450 99 G N 1.772 110.808 108.800 0.394 0.000 2.907 99 G HA2 -0.298 3.661 3.960 -0.002 0.000 0.242 99 G HA3 -0.298 3.661 3.960 -0.002 0.000 0.242 99 G C 0.376 175.448 174.900 0.285 0.000 1.448 99 G CA 0.231 45.524 45.100 0.322 0.000 0.911 99 G HN 0.896 nan 8.290 nan 0.000 0.553 100 W N -0.985 120.470 121.300 0.258 0.000 2.341 100 W HA -0.031 4.628 4.660 -0.002 0.000 0.283 100 W C 2.309 178.854 176.519 0.043 0.000 1.215 100 W CA 0.947 58.359 57.345 0.112 0.000 1.211 100 W CB 0.014 29.504 29.460 0.051 0.000 1.131 100 W HN 0.596 nan 8.180 nan 0.000 0.552 101 D N -0.452 120.103 120.400 0.258 0.000 2.323 101 D HA -0.040 4.599 4.640 -0.002 0.000 0.209 101 D C 0.732 177.056 176.300 0.039 0.000 0.973 101 D CA 1.093 55.166 54.000 0.123 0.000 0.874 101 D CB 0.311 41.172 40.800 0.102 0.000 0.930 101 D HN -0.110 nan 8.370 nan 0.000 0.521 102 V N 0.104 120.004 119.914 -0.024 0.000 6.029 102 V HA -0.236 3.883 4.120 -0.002 0.000 0.242 102 V C 0.204 176.407 176.094 0.181 0.000 0.637 102 V CA 0.445 62.673 62.300 -0.121 0.000 0.603 102 V CB -2.642 29.083 31.823 -0.162 0.000 0.423 102 V HN 0.268 nan 8.190 nan 0.000 0.520 103 A N 1.370 124.244 122.820 0.090 0.000 2.347 103 A HA 0.902 5.221 4.320 -0.002 0.000 0.301 103 A C 0.043 177.725 177.584 0.165 0.000 1.163 103 A CA -0.563 51.463 52.037 -0.017 0.000 0.860 103 A CB 0.668 19.426 19.000 -0.404 0.000 1.367 103 A HN 1.455 nan 8.150 nan 0.000 0.461 104 Y N -1.985 118.457 120.300 0.238 0.000 2.980 104 Y HA -0.198 4.351 4.550 -0.002 0.000 0.199 104 Y C -0.567 175.479 175.900 0.244 0.000 1.319 104 Y CA 0.364 58.556 58.100 0.154 0.000 0.877 104 Y CB -1.597 36.853 38.460 -0.018 0.000 1.259 104 Y HN 0.534 nan 8.280 nan 0.000 0.437 105 W N 1.068 122.396 121.300 0.046 0.000 2.170 105 W HA 0.481 5.140 4.660 -0.002 0.000 0.336 105 W C 1.060 177.633 176.519 0.090 0.000 1.283 105 W CA -0.244 57.132 57.345 0.051 0.000 1.224 105 W CB 0.397 29.875 29.460 0.031 0.000 1.132 105 W HN 0.378 nan 8.180 nan 0.000 0.571 106 G N 0.987 109.938 108.800 0.252 0.000 2.611 106 G HA2 0.163 4.121 3.960 -0.002 0.000 0.273 106 G HA3 0.163 4.121 3.960 -0.002 0.000 0.273 106 G C 0.054 175.107 174.900 0.255 0.000 1.305 106 G CA -0.489 44.712 45.100 0.168 0.000 1.010 106 G HN 0.592 nan 8.290 nan 0.000 0.509 107 Q N -0.529 119.353 119.800 0.137 0.000 2.319 107 Q HA 0.371 4.709 4.340 -0.002 0.000 0.202 107 Q C 1.015 176.987 176.000 -0.047 0.000 0.896 107 Q CA 0.341 56.216 55.803 0.120 0.000 0.942 107 Q CB 0.601 29.381 28.738 0.071 0.000 1.083 107 Q HN 1.060 nan 8.270 nan 0.000 0.510 108 G N 0.624 109.334 108.800 -0.150 0.000 2.712 108 G HA2 -0.176 3.783 3.960 -0.002 0.000 0.686 108 G HA3 -0.176 3.783 3.960 -0.002 0.000 0.686 108 G C -0.584 174.237 174.900 -0.131 0.000 1.321 108 G CA -0.664 44.214 45.100 -0.370 0.000 0.813 108 G HN 0.051 nan 8.290 nan 0.000 0.599 109 T N 1.485 116.009 114.554 -0.049 0.000 2.833 109 T HA 0.520 4.868 4.350 -0.002 0.000 0.297 109 T C 0.439 175.165 174.700 0.044 0.000 1.015 109 T CA -0.452 61.657 62.100 0.016 0.000 0.963 109 T CB 1.506 70.411 68.868 0.062 0.000 0.955 109 T HN 0.771 nan 8.240 nan 0.000 0.449 110 L N 4.911 126.139 121.223 0.009 0.000 2.369 110 L HA 0.419 4.758 4.340 -0.002 0.000 0.279 110 L C -0.495 176.396 176.870 0.035 0.000 1.108 110 L CA -0.189 54.670 54.840 0.031 0.000 0.852 110 L CB 0.274 42.326 42.059 -0.011 0.000 1.169 110 L HN 0.381 nan 8.230 nan 0.000 0.452 111 V N 4.023 123.996 119.914 0.097 0.000 2.472 111 V HA 0.485 4.604 4.120 -0.002 0.000 0.290 111 V C 0.029 176.158 176.094 0.058 0.000 1.037 111 V CA -0.355 61.970 62.300 0.042 0.000 0.908 111 V CB 1.967 33.770 31.823 -0.033 0.000 0.985 111 V HN 0.819 nan 8.190 nan 0.000 0.454 112 T N 3.703 118.269 114.554 0.020 0.000 2.879 112 T HA 0.555 4.904 4.350 -0.002 0.000 0.290 112 T C -0.686 174.050 174.700 0.059 0.000 0.993 112 T CA -0.484 61.635 62.100 0.031 0.000 0.975 112 T CB 1.609 70.451 68.868 -0.044 0.000 0.981 112 T HN 0.283 nan 8.240 nan 0.000 0.439 113 V N 2.780 122.746 119.914 0.087 0.000 2.350 113 V HA 0.815 4.934 4.120 -0.002 0.000 0.285 113 V C -0.069 176.101 176.094 0.127 0.000 1.014 113 V CA -0.353 62.000 62.300 0.089 0.000 0.831 113 V CB 1.132 32.993 31.823 0.063 0.000 1.000 113 V HN 0.992 nan 8.190 nan 0.000 0.433 114 S N 2.863 118.656 115.700 0.156 0.000 2.558 114 S HA 0.648 5.117 4.470 -0.002 0.000 0.277 114 S C 0.495 175.179 174.600 0.140 0.000 1.143 114 S CA 0.344 58.654 58.200 0.184 0.000 0.865 114 S CB 1.919 65.347 63.200 0.380 0.000 1.102 114 S HN 0.894 nan 8.310 nan 0.000 0.454 115 A N 2.193 125.051 122.820 0.062 0.000 2.081 115 A HA 0.676 4.995 4.320 -0.002 0.000 0.214 115 A C 1.163 178.737 177.584 -0.016 0.000 1.158 115 A CA 0.885 52.937 52.037 0.024 0.000 0.724 115 A CB -0.719 18.282 19.000 0.001 0.000 0.826 115 A HN 1.451 nan 8.150 nan 0.000 0.463 116 A N 0.414 123.173 122.820 -0.102 0.000 2.511 116 A HA 0.418 4.737 4.320 -0.002 0.000 0.242 116 A C 0.359 177.837 177.584 -0.177 0.000 1.069 116 A CA 0.130 52.014 52.037 -0.254 0.000 0.763 116 A CB -0.025 18.637 19.000 -0.564 0.000 1.001 116 A HN 0.376 nan 8.150 nan 0.000 0.498 117 K N 0.462 120.804 120.400 -0.097 0.000 2.148 117 K HA 0.454 4.773 4.320 -0.002 0.000 0.239 117 K C 0.782 177.472 176.600 0.152 0.000 1.018 117 K CA 0.221 56.543 56.287 0.058 0.000 0.923 117 K CB 0.786 33.311 32.500 0.042 0.000 1.117 117 K HN 0.784 nan 8.250 nan 0.000 0.477 118 T N -0.695 114.001 114.554 0.236 0.000 2.916 118 T HA 0.205 4.554 4.350 -0.002 0.000 0.303 118 T C -0.060 174.786 174.700 0.244 0.000 1.025 118 T CA -0.106 62.186 62.100 0.319 0.000 1.142 118 T CB -0.000 69.006 68.868 0.231 0.000 0.947 118 T HN 0.606 nan 8.240 nan 0.000 0.544 119 T N 2.502 117.243 114.554 0.311 0.000 2.876 119 T HA 0.726 5.075 4.350 -0.002 0.000 0.289 119 T C -3.176 171.653 174.700 0.215 0.000 1.014 119 T CA -2.055 60.168 62.100 0.204 0.000 0.986 119 T CB 1.960 70.908 68.868 0.132 0.000 1.021 119 T HN 0.516 nan 8.240 nan 0.000 0.458 120 P HA 0.506 nan 4.420 nan 0.000 0.284 120 P C -2.646 174.650 177.300 -0.006 0.000 1.258 120 P CA -1.785 61.361 63.100 0.076 0.000 0.824 120 P CB 0.060 31.807 31.700 0.078 0.000 1.038 121 P HA 0.282 nan 4.420 nan 0.000 0.302 121 P C -0.553 176.696 177.300 -0.085 0.000 1.301 121 P CA -0.164 62.897 63.100 -0.065 0.000 0.745 121 P CB 0.422 32.011 31.700 -0.184 0.000 1.331 122 S N -1.395 114.217 115.700 -0.147 0.000 2.566 122 S HA 0.395 4.864 4.470 -0.002 0.000 0.273 122 S C -1.224 173.052 174.600 -0.540 0.000 1.157 122 S CA -0.523 57.468 58.200 -0.350 0.000 0.938 122 S CB 1.101 64.073 63.200 -0.379 0.000 1.087 122 S HN 0.084 nan 8.310 nan 0.000 0.474 123 V N 4.422 124.014 119.914 -0.536 0.000 2.328 123 V HA 0.453 4.572 4.120 -0.002 0.000 0.278 123 V C -1.510 174.374 176.094 -0.350 0.000 1.021 123 V CA -0.502 61.580 62.300 -0.363 0.000 0.838 123 V CB 0.282 31.981 31.823 -0.207 0.000 0.999 123 V HN 0.813 nan 8.190 nan 0.000 0.447 124 Y N 5.847 126.158 120.300 0.018 0.000 2.334 124 Y HA 0.527 5.076 4.550 -0.003 0.000 0.336 124 Y C -2.351 173.577 175.900 0.045 0.000 0.960 124 Y CA -3.477 54.642 58.100 0.031 0.000 1.164 124 Y CB 1.571 40.051 38.460 0.033 0.000 1.155 124 Y HN 0.465 nan 8.280 nan 0.000 0.478 125 P HA 0.162 nan 4.420 nan 0.000 0.276 125 P C -0.928 176.470 177.300 0.164 0.000 1.230 125 P CA -0.224 62.979 63.100 0.172 0.000 0.776 125 P CB 0.835 32.633 31.700 0.163 0.000 0.888 126 L N 3.104 124.423 121.223 0.160 0.000 2.301 126 L HA 0.567 4.905 4.340 -0.002 0.000 0.278 126 L C 0.235 177.144 176.870 0.065 0.000 1.022 126 L CA -0.351 54.551 54.840 0.105 0.000 0.854 126 L CB 0.462 42.575 42.059 0.090 0.000 1.226 126 L HN 0.356 nan 8.230 nan 0.000 0.429 127 A N 5.231 128.095 122.820 0.074 0.000 2.312 127 A HA 0.850 5.169 4.320 -0.002 0.000 0.328 127 A C -1.654 175.936 177.584 0.010 0.000 1.158 127 A CA -1.058 51.014 52.037 0.058 0.000 0.821 127 A CB 0.448 19.582 19.000 0.224 0.000 1.170 127 A HN 0.581 nan 8.150 nan 0.000 0.490 128 P HA 0.273 nan 4.420 nan 0.000 0.202 128 P C 0.762 178.076 177.300 0.024 0.000 1.189 128 P CA 1.445 64.524 63.100 -0.034 0.000 0.921 128 P CB -0.178 31.483 31.700 -0.064 0.000 0.756 129 G N -1.783 107.054 108.800 0.062 0.000 2.334 129 G HA2 0.128 4.086 3.960 -0.002 0.000 0.566 129 G HA3 0.128 4.086 3.960 -0.002 0.000 0.566 129 G C -0.854 174.083 174.900 0.062 0.000 1.413 129 G CA -0.252 44.889 45.100 0.068 0.000 0.993 129 G HN 0.276 nan 8.290 nan 0.000 0.642 130 S N -0.036 115.699 115.700 0.058 0.000 2.546 130 S HA 0.542 5.011 4.470 -0.002 0.000 0.290 130 S C 1.435 176.054 174.600 0.032 0.000 1.262 130 S CA 1.937 60.166 58.200 0.047 0.000 1.083 130 S CB 0.152 63.374 63.200 0.038 0.000 0.859 130 S HN 2.560 nan 8.310 nan 0.000 0.495 131 A N 3.335 126.173 122.820 0.030 0.000 3.648 131 A HA -0.080 4.239 4.320 -0.002 0.000 0.216 131 A C 1.367 178.959 177.584 0.013 0.000 1.021 131 A CA 0.863 52.911 52.037 0.019 0.000 1.818 131 A CB -2.245 16.763 19.000 0.013 0.000 0.808 131 A HN 1.615 nan 8.150 nan 0.000 0.745 132 A N 0.355 123.184 122.820 0.015 0.000 2.132 132 A HA 0.366 4.684 4.320 -0.002 0.000 0.213 132 A C 1.058 178.641 177.584 -0.002 0.000 1.154 132 A CA 1.100 53.137 52.037 -0.000 0.000 0.753 132 A CB -0.432 18.563 19.000 -0.008 0.000 0.826 132 A HN 1.291 nan 8.150 nan 0.000 0.469 133 Q N 1.295 121.106 119.800 0.020 0.000 2.262 133 Q HA 0.219 4.558 4.340 -0.002 0.000 0.298 133 Q C -0.576 175.432 176.000 0.012 0.000 1.083 133 Q CA 0.878 56.699 55.803 0.029 0.000 0.962 133 Q CB -0.521 28.247 28.738 0.050 0.000 1.104 133 Q HN 0.299 nan 8.270 nan 0.000 0.376 134 T N 0.280 114.836 114.554 0.003 0.000 2.930 134 T HA 0.201 4.550 4.350 -0.002 0.000 0.313 134 T C 0.528 175.229 174.700 0.002 0.000 1.019 134 T CA -0.644 61.454 62.100 -0.004 0.000 1.004 134 T CB 1.007 69.862 68.868 -0.020 0.000 0.987 134 T HN 0.761 nan 8.240 nan 0.000 0.456 135 N N 3.510 122.215 118.700 0.010 0.000 2.060 135 N HA -0.227 4.512 4.740 -0.002 0.000 0.195 135 N C 1.723 177.240 175.510 0.011 0.000 1.028 135 N CA 2.049 55.109 53.050 0.016 0.000 0.861 135 N CB -0.794 37.703 38.487 0.016 0.000 1.029 135 N HN 0.464 nan 8.380 nan 0.000 0.428 136 S N -0.547 115.154 115.700 0.002 0.000 2.359 136 S HA 0.025 4.493 4.470 -0.002 0.000 0.224 136 S C 0.658 175.254 174.600 -0.006 0.000 1.035 136 S CA 1.268 59.467 58.200 -0.002 0.000 1.018 136 S CB -0.245 62.951 63.200 -0.007 0.000 0.876 136 S HN 0.418 nan 8.310 nan 0.000 0.448 137 M N 0.034 119.624 119.600 -0.018 0.000 2.520 137 M HA 0.390 4.869 4.480 -0.002 0.000 0.283 137 M C -1.631 174.636 176.300 -0.055 0.000 1.237 137 M CA -0.481 54.799 55.300 -0.034 0.000 0.885 137 M CB 2.224 34.794 32.600 -0.049 0.000 1.727 137 M HN -0.283 nan 8.290 nan 0.000 0.468 138 V N 1.602 121.466 119.914 -0.084 0.000 2.370 138 V HA 0.404 4.522 4.120 -0.002 0.000 0.283 138 V C -0.006 175.942 176.094 -0.243 0.000 1.023 138 V CA -0.344 61.866 62.300 -0.151 0.000 0.857 138 V CB 1.664 33.387 31.823 -0.167 0.000 0.985 138 V HN 0.904 nan 8.190 nan 0.000 0.443 139 T N 7.559 121.976 114.554 -0.228 0.000 2.845 139 T HA 0.757 5.106 4.350 -0.002 0.000 0.288 139 T C -0.370 174.145 174.700 -0.308 0.000 0.980 139 T CA -0.250 61.701 62.100 -0.248 0.000 1.071 139 T CB 0.576 69.338 68.868 -0.177 0.000 0.941 139 T HN 0.668 nan 8.240 nan 0.000 0.487 140 L N -0.148 120.870 121.223 -0.342 0.000 2.591 140 L HA 0.933 5.272 4.340 -0.002 0.000 0.257 140 L C -0.460 176.273 176.870 -0.227 0.000 0.935 140 L CA -1.135 53.520 54.840 -0.308 0.000 0.873 140 L CB 1.535 43.303 42.059 -0.485 0.000 1.397 140 L HN 0.750 nan 8.230 nan 0.000 0.414 141 G N 0.083 108.888 108.800 0.007 0.000 3.140 141 G HA2 0.759 4.718 3.960 -0.002 0.000 0.271 141 G HA3 0.759 4.718 3.960 -0.002 0.000 0.271 141 G C -1.676 173.519 174.900 0.491 0.000 1.370 141 G CA -0.778 44.475 45.100 0.257 0.000 1.014 141 G HN 0.760 nan 8.290 nan 0.000 0.541 142 c N -0.683 118.183 118.600 0.444 0.000 2.898 142 c HA 0.760 5.329 4.570 -0.002 0.000 0.304 142 c C -0.779 173.404 174.090 0.156 0.000 1.237 142 c CA -0.560 55.899 56.329 0.216 0.000 1.529 142 c CB 1.192 43.690 42.510 -0.019 0.000 2.021 142 c HN 0.623 nan 8.230 nan 0.000 0.474 143 L N 3.341 124.635 121.223 0.118 0.000 2.376 143 L HA 0.664 5.003 4.340 -0.002 0.000 0.275 143 L C -1.101 175.812 176.870 0.073 0.000 0.987 143 L CA -0.338 54.582 54.840 0.134 0.000 0.828 143 L CB 1.686 43.872 42.059 0.211 0.000 1.249 143 L HN 0.538 nan 8.230 nan 0.000 0.409 144 V N 3.478 123.444 119.914 0.087 0.000 2.266 144 V HA 0.375 4.494 4.120 -0.002 0.000 0.271 144 V C -0.124 176.103 176.094 0.221 0.000 1.032 144 V CA -0.767 61.570 62.300 0.060 0.000 0.806 144 V CB 1.013 32.818 31.823 -0.030 0.000 1.052 144 V HN 0.619 nan 8.190 nan 0.000 0.449 145 K N 2.962 123.453 120.400 0.153 0.000 2.156 145 K HA 0.708 5.026 4.320 -0.002 0.000 0.254 145 K C 0.780 177.474 176.600 0.155 0.000 0.950 145 K CA 0.504 56.900 56.287 0.181 0.000 0.849 145 K CB 1.541 34.167 32.500 0.211 0.000 1.100 145 K HN 1.003 nan 8.250 nan 0.000 0.434 146 G N 3.160 112.010 108.800 0.083 0.000 2.333 146 G HA2 -0.253 3.705 3.960 -0.002 0.000 0.296 146 G HA3 -0.253 3.705 3.960 -0.002 0.000 0.296 146 G C -0.885 174.059 174.900 0.073 0.000 1.059 146 G CA 0.880 46.000 45.100 0.033 0.000 1.050 146 G HN 0.624 nan 8.290 nan 0.000 0.508 147 Y N -2.353 117.974 120.300 0.045 0.000 2.485 147 Y HA 0.823 5.372 4.550 -0.002 0.000 0.345 147 Y C 0.492 176.550 175.900 0.264 0.000 0.998 147 Y CA -2.335 55.746 58.100 -0.032 0.000 1.059 147 Y CB 1.174 39.401 38.460 -0.389 0.000 1.234 147 Y HN 0.041 nan 8.280 nan 0.000 0.461 148 F N 2.896 122.986 119.950 0.233 0.000 2.304 148 F HA 0.463 4.989 4.527 -0.001 0.000 0.267 148 F C -1.866 174.187 175.800 0.421 0.000 1.062 148 F CA -0.819 57.336 58.000 0.258 0.000 1.112 148 F CB -0.828 38.272 39.000 0.167 0.000 1.118 148 F HN 0.382 nan 8.300 nan 0.000 0.575 149 P HA -0.077 nan 4.420 nan 0.000 0.263 149 P C 0.575 177.865 177.300 -0.017 0.000 1.175 149 P CA 0.605 63.613 63.100 -0.153 0.000 0.761 149 P CB 0.393 32.062 31.700 -0.052 0.000 0.794 150 E N 2.673 122.739 120.200 -0.224 0.000 2.118 150 E HA -0.105 4.243 4.350 -0.002 0.000 0.195 150 E C -1.129 175.391 176.600 -0.134 0.000 0.992 150 E CA 1.266 57.462 56.400 -0.340 0.000 0.804 150 E CB -1.376 28.125 29.700 -0.333 0.000 0.741 150 E HN 0.516 nan 8.360 nan 0.000 0.458 151 P HA 0.080 nan 4.420 nan 0.000 0.287 151 P C -0.575 176.692 177.300 -0.054 0.000 1.307 151 P CA 0.035 63.090 63.100 -0.074 0.000 0.777 151 P CB 1.184 32.834 31.700 -0.084 0.000 0.883 152 V N 0.725 120.565 119.914 -0.124 0.000 2.715 152 V HA 0.777 4.896 4.120 -0.002 0.000 0.310 152 V C 0.045 176.059 176.094 -0.134 0.000 1.054 152 V CA -0.689 61.492 62.300 -0.198 0.000 0.928 152 V CB 1.795 33.279 31.823 -0.564 0.000 1.007 152 V HN 0.556 nan 8.190 nan 0.000 0.437 153 T N 3.194 117.680 114.554 -0.113 0.000 2.963 153 T HA 0.569 4.918 4.350 -0.002 0.000 0.328 153 T C -0.532 174.111 174.700 -0.095 0.000 1.048 153 T CA -0.240 61.812 62.100 -0.081 0.000 1.033 153 T CB 0.476 69.309 68.868 -0.058 0.000 1.010 153 T HN 1.296 nan 8.240 nan 0.000 0.469 154 V N 3.181 123.040 119.914 -0.091 0.000 2.997 154 V HA 1.026 5.145 4.120 -0.002 0.000 0.311 154 V C 0.047 176.078 176.094 -0.106 0.000 1.066 154 V CA -0.497 61.721 62.300 -0.137 0.000 1.039 154 V CB 1.127 32.885 31.823 -0.109 0.000 1.081 154 V HN 1.056 nan 8.190 nan 0.000 0.467 155 T N -1.115 113.300 114.554 -0.232 0.000 2.843 155 T HA 0.473 4.822 4.350 -0.002 0.000 0.337 155 T C -1.693 172.817 174.700 -0.317 0.000 1.754 155 T CA -0.579 61.456 62.100 -0.110 0.000 1.052 155 T CB 0.618 69.471 68.868 -0.024 0.000 1.588 155 T HN 0.827 nan 8.240 nan 0.000 0.493 156 W N 0.498 121.811 121.300 0.021 0.000 2.666 156 W HA 0.669 5.328 4.660 -0.002 0.000 0.334 156 W C 0.222 176.758 176.519 0.029 0.000 1.051 156 W CA -0.489 56.873 57.345 0.029 0.000 1.224 156 W CB 0.647 30.128 29.460 0.034 0.000 1.405 156 W HN 0.807 nan 8.180 nan 0.000 0.513 157 N N 1.666 120.500 118.700 0.224 0.000 2.689 157 N HA -0.235 4.504 4.740 -0.002 0.000 0.263 157 N C 0.131 175.700 175.510 0.099 0.000 0.987 157 N CA 1.465 54.601 53.050 0.144 0.000 0.782 157 N CB -1.271 37.310 38.487 0.156 0.000 0.903 157 N HN 0.553 nan 8.380 nan 0.000 0.547 158 S N -1.403 114.335 115.700 0.063 0.000 3.348 158 S HA -0.155 4.314 4.470 -0.002 0.000 0.366 158 S C 1.490 176.120 174.600 0.049 0.000 0.953 158 S CA 1.923 60.145 58.200 0.037 0.000 1.255 158 S CB -1.334 61.880 63.200 0.025 0.000 0.906 158 S HN 1.224 nan 8.310 nan 0.000 0.495 159 G N 0.300 109.145 108.800 0.075 0.000 2.490 159 G HA2 -0.356 3.603 3.960 -0.002 0.000 0.214 159 G HA3 -0.356 3.603 3.960 -0.002 0.000 0.214 159 G C 1.082 176.031 174.900 0.083 0.000 1.151 159 G CA 0.862 46.006 45.100 0.073 0.000 0.684 159 G HN 1.571 nan 8.290 nan 0.000 0.518 160 S N 0.369 116.114 115.700 0.076 0.000 2.448 160 S HA -0.088 4.381 4.470 -0.002 0.000 0.247 160 S C 1.934 176.578 174.600 0.073 0.000 1.033 160 S CA 1.999 60.239 58.200 0.068 0.000 1.003 160 S CB -0.280 62.962 63.200 0.070 0.000 0.786 160 S HN 0.761 nan 8.310 nan 0.000 0.495 161 L N 1.536 122.821 121.223 0.103 0.000 2.818 161 L HA 0.171 4.509 4.340 -0.002 0.000 0.243 161 L C 2.065 178.968 176.870 0.055 0.000 1.185 161 L CA 0.481 55.367 54.840 0.077 0.000 0.988 161 L CB -0.264 41.855 42.059 0.100 0.000 1.292 161 L HN 0.452 nan 8.230 nan 0.000 0.519 162 S N -0.338 115.401 115.700 0.065 0.000 2.406 162 S HA -0.258 4.210 4.470 -0.002 0.000 0.242 162 S C 1.179 175.786 174.600 0.013 0.000 1.079 162 S CA 1.601 59.828 58.200 0.045 0.000 1.133 162 S CB -1.137 62.082 63.200 0.031 0.000 1.005 162 S HN 0.545 nan 8.310 nan 0.000 0.443 163 S N 2.086 117.789 115.700 0.005 0.000 2.560 163 S HA 0.491 4.960 4.470 -0.002 0.000 0.323 163 S C 0.970 175.560 174.600 -0.017 0.000 1.191 163 S CA -0.181 58.015 58.200 -0.007 0.000 1.231 163 S CB -0.276 62.921 63.200 -0.004 0.000 1.224 163 S HN 1.574 nan 8.310 nan 0.000 0.545 164 G N 0.971 109.765 108.800 -0.010 0.000 2.167 164 G HA2 -0.156 3.803 3.960 -0.002 0.000 0.194 164 G HA3 -0.156 3.803 3.960 -0.002 0.000 0.194 164 G C -0.245 174.676 174.900 0.036 0.000 1.027 164 G CA -0.192 44.921 45.100 0.023 0.000 0.717 164 G HN 1.439 nan 8.290 nan 0.000 0.501 165 V N 1.814 121.747 119.914 0.032 0.000 2.376 165 V HA 0.610 4.728 4.120 -0.002 0.000 0.287 165 V C 0.180 176.347 176.094 0.122 0.000 1.015 165 V CA -0.969 61.352 62.300 0.034 0.000 0.834 165 V CB 0.602 32.392 31.823 -0.054 0.000 1.001 165 V HN 0.369 nan 8.190 nan 0.000 0.428 166 H N 4.185 123.228 119.070 -0.045 0.000 2.562 166 H HA 0.398 4.952 4.556 -0.002 0.000 0.314 166 H C -0.447 174.865 175.328 -0.028 0.000 1.079 166 H CA -0.496 55.464 56.048 -0.147 0.000 1.349 166 H CB 1.678 31.261 29.762 -0.299 0.000 1.432 166 H HN 0.583 nan 8.280 nan 0.000 0.479 167 T N 5.571 120.126 114.554 0.001 0.000 2.977 167 T HA 0.180 4.529 4.350 -0.002 0.000 0.346 167 T C -0.022 174.720 174.700 0.071 0.000 1.140 167 T CA -0.654 61.548 62.100 0.170 0.000 1.040 167 T CB -0.310 68.651 68.868 0.156 0.000 1.046 167 T HN 0.291 nan 8.240 nan 0.000 0.494 168 F N 4.276 124.299 119.950 0.122 0.000 2.518 168 F HA 0.273 4.799 4.527 -0.002 0.000 0.359 168 F C -1.397 174.461 175.800 0.097 0.000 1.118 168 F CA -1.952 56.110 58.000 0.104 0.000 1.287 168 F CB -0.017 39.046 39.000 0.105 0.000 1.132 168 F HN 0.298 nan 8.300 nan 0.000 0.587 169 P HA 0.105 nan 4.420 nan 0.000 0.271 169 P C -0.788 176.638 177.300 0.210 0.000 1.233 169 P CA -0.443 62.757 63.100 0.167 0.000 0.789 169 P CB 0.450 32.227 31.700 0.128 0.000 0.951 170 A N 1.362 124.297 122.820 0.191 0.000 2.371 170 A HA 0.493 4.812 4.320 -0.002 0.000 0.257 170 A C -0.294 177.492 177.584 0.337 0.000 1.089 170 A CA -0.257 51.948 52.037 0.279 0.000 0.794 170 A CB 0.064 19.211 19.000 0.245 0.000 1.029 170 A HN 0.339 nan 8.150 nan 0.000 0.488 171 V N 3.001 123.144 119.914 0.382 0.000 2.680 171 V HA 0.337 4.456 4.120 -0.002 0.000 0.309 171 V C 0.050 176.240 176.094 0.160 0.000 1.052 171 V CA -0.973 61.495 62.300 0.280 0.000 0.908 171 V CB 1.464 33.379 31.823 0.153 0.000 1.001 171 V HN 0.859 nan 8.190 nan 0.000 0.431 172 L N 3.156 124.345 121.223 -0.056 0.000 2.476 172 L HA 0.483 4.821 4.340 -0.002 0.000 0.255 172 L C -0.120 176.636 176.870 -0.190 0.000 1.218 172 L CA 0.596 55.192 54.840 -0.406 0.000 0.819 172 L CB 0.901 42.774 42.059 -0.309 0.000 1.119 172 L HN 0.927 nan 8.230 nan 0.000 0.485 173 Q N 1.235 120.908 119.800 -0.211 0.000 2.686 173 Q HA 0.062 4.400 4.340 -0.002 0.000 0.222 173 Q C -0.266 175.661 176.000 -0.122 0.000 0.777 173 Q CA -0.110 55.623 55.803 -0.117 0.000 1.018 173 Q CB 0.799 29.489 28.738 -0.079 0.000 1.563 173 Q HN 0.731 nan 8.270 nan 0.000 0.479 174 S N 2.908 118.548 115.700 -0.100 0.000 3.378 174 S HA -0.237 4.231 4.470 -0.002 0.000 0.365 174 S C 0.397 174.917 174.600 -0.135 0.000 0.951 174 S CA 1.589 59.732 58.200 -0.096 0.000 1.274 174 S CB -0.904 62.252 63.200 -0.073 0.000 0.915 174 S HN 0.938 nan 8.310 nan 0.000 0.513 175 D N -1.638 118.664 120.400 -0.163 0.000 3.070 175 D HA -0.181 4.458 4.640 -0.002 0.000 0.210 175 D C -0.435 175.708 176.300 -0.262 0.000 1.103 175 D CA 1.526 55.387 54.000 -0.231 0.000 0.980 175 D CB -0.954 39.673 40.800 -0.288 0.000 1.100 175 D HN 0.528 nan 8.370 nan 0.000 0.423 176 L N -0.344 120.754 121.223 -0.209 0.000 2.350 176 L HA 0.530 4.868 4.340 -0.002 0.000 0.260 176 L C -0.621 176.064 176.870 -0.308 0.000 1.015 176 L CA -0.724 54.026 54.840 -0.151 0.000 0.821 176 L CB 1.579 43.573 42.059 -0.109 0.000 1.370 176 L HN -0.157 nan 8.230 nan 0.000 0.416 177 Y N -0.315 119.799 120.300 -0.310 0.000 2.528 177 Y HA 0.723 5.272 4.550 -0.002 0.000 0.335 177 Y C -0.040 175.617 175.900 -0.406 0.000 1.093 177 Y CA -0.549 57.273 58.100 -0.464 0.000 1.134 177 Y CB 2.358 40.281 38.460 -0.895 0.000 1.253 177 Y HN 0.376 nan 8.280 nan 0.000 0.478 178 T N 3.500 118.127 114.554 0.123 0.000 3.011 178 T HA 0.454 4.802 4.350 -0.002 0.000 0.303 178 T C -1.480 173.404 174.700 0.305 0.000 0.997 178 T CA -0.479 61.755 62.100 0.222 0.000 1.007 178 T CB 0.859 69.805 68.868 0.131 0.000 1.017 178 T HN 0.406 nan 8.240 nan 0.000 0.443 179 L N 2.234 123.678 121.223 0.368 0.000 2.313 179 L HA 0.911 5.250 4.340 -0.002 0.000 0.268 179 L C -0.431 176.558 176.870 0.198 0.000 1.010 179 L CA -0.176 54.830 54.840 0.277 0.000 0.814 179 L CB 2.231 44.426 42.059 0.227 0.000 1.304 179 L HN 0.598 nan 8.230 nan 0.000 0.441 180 S N 0.920 116.747 115.700 0.211 0.000 2.689 180 S HA 0.485 4.953 4.470 -0.002 0.000 0.274 180 S C -1.387 173.418 174.600 0.342 0.000 1.176 180 S CA -0.450 57.863 58.200 0.189 0.000 1.014 180 S CB 1.152 64.376 63.200 0.041 0.000 1.071 180 S HN 0.711 nan 8.310 nan 0.000 0.478 181 S N 2.607 118.519 115.700 0.354 0.000 2.549 181 S HA 0.870 5.339 4.470 -0.002 0.000 0.297 181 S C -0.633 174.296 174.600 0.548 0.000 1.115 181 S CA -0.286 58.226 58.200 0.521 0.000 1.059 181 S CB 1.173 64.714 63.200 0.568 0.000 1.046 181 S HN 0.986 nan 8.310 nan 0.000 0.506 182 S N 2.783 118.730 115.700 0.412 0.000 2.546 182 S HA 0.709 5.178 4.470 -0.002 0.000 0.272 182 S C -1.170 173.284 174.600 -0.243 0.000 1.140 182 S CA -0.631 57.610 58.200 0.069 0.000 0.920 182 S CB 1.235 64.496 63.200 0.101 0.000 1.083 182 S HN 0.876 nan 8.310 nan 0.000 0.476 183 V N 2.263 121.789 119.914 -0.646 0.000 3.074 183 V HA 0.922 5.041 4.120 -0.002 0.000 0.314 183 V C -1.100 174.727 176.094 -0.445 0.000 1.117 183 V CA -0.268 61.615 62.300 -0.695 0.000 1.014 183 V CB 2.472 33.500 31.823 -1.325 0.000 1.057 183 V HN 1.203 nan 8.190 nan 0.000 0.438 184 T N 3.428 117.799 114.554 -0.305 0.000 2.921 184 T HA 0.702 5.050 4.350 -0.002 0.000 0.297 184 T C -0.947 173.662 174.700 -0.153 0.000 1.013 184 T CA -0.501 61.468 62.100 -0.219 0.000 0.990 184 T CB 1.383 70.159 68.868 -0.153 0.000 1.023 184 T HN 1.158 nan 8.240 nan 0.000 0.447 185 V N -0.082 119.752 119.914 -0.132 0.000 2.888 185 V HA 0.779 4.898 4.120 -0.002 0.000 0.309 185 V C -3.073 173.004 176.094 -0.029 0.000 1.114 185 V CA -3.203 59.063 62.300 -0.055 0.000 0.940 185 V CB 1.741 33.557 31.823 -0.011 0.000 1.021 185 V HN 0.564 nan 8.190 nan 0.000 0.426 186 P HA 0.150 nan 4.420 nan 0.000 0.267 186 P C 1.050 178.384 177.300 0.056 0.000 1.201 186 P CA 0.318 63.428 63.100 0.016 0.000 0.775 186 P CB 0.647 32.358 31.700 0.019 0.000 0.854 187 S N 1.119 116.852 115.700 0.056 0.000 2.407 187 S HA -0.187 4.281 4.470 -0.002 0.000 0.235 187 S C 1.883 176.559 174.600 0.128 0.000 1.036 187 S CA 2.089 60.350 58.200 0.101 0.000 1.013 187 S CB -0.774 62.468 63.200 0.071 0.000 0.820 187 S HN 0.722 nan 8.310 nan 0.000 0.476 188 S N 1.586 117.338 115.700 0.086 0.000 2.345 188 S HA -0.129 4.340 4.470 -0.002 0.000 0.220 188 S C 2.094 176.746 174.600 0.087 0.000 1.031 188 S CA 1.530 59.772 58.200 0.071 0.000 0.996 188 S CB -1.407 61.821 63.200 0.047 0.000 0.882 188 S HN 0.692 nan 8.310 nan 0.000 0.445 189 T N -2.274 112.340 114.554 0.099 0.000 3.007 189 T HA -0.055 4.293 4.350 -0.002 0.000 0.270 189 T C 1.126 175.936 174.700 0.183 0.000 1.107 189 T CA 0.665 62.830 62.100 0.108 0.000 1.118 189 T CB -0.529 68.395 68.868 0.093 0.000 0.889 189 T HN 0.544 nan 8.240 nan 0.000 0.506 190 W N 3.646 124.950 121.300 0.006 0.000 1.921 190 W HA 0.121 4.779 4.660 -0.002 0.000 0.294 190 W C -1.789 174.741 176.519 0.018 0.000 0.989 190 W CA 0.368 57.719 57.345 0.011 0.000 1.049 190 W CB -1.415 28.049 29.460 0.007 0.000 1.151 190 W HN 0.069 nan 8.180 nan 0.000 0.484 191 P HA -0.087 nan 4.420 nan 0.000 0.296 191 P C 0.879 178.020 177.300 -0.264 0.000 1.447 191 P CA 1.370 64.085 63.100 -0.643 0.000 0.750 191 P CB -0.362 30.979 31.700 -0.598 0.000 1.451 192 S N -0.292 115.331 115.700 -0.127 0.000 2.583 192 S HA 0.093 4.562 4.470 -0.002 0.000 0.203 192 S C 0.365 174.948 174.600 -0.030 0.000 0.952 192 S CA 0.117 58.289 58.200 -0.048 0.000 0.887 192 S CB 0.023 63.228 63.200 0.008 0.000 0.857 192 S HN 0.072 nan 8.310 nan 0.000 0.611 193 E N 2.220 122.430 120.200 0.016 0.000 2.175 193 E HA 0.356 4.704 4.350 -0.002 0.000 0.278 193 E C -0.946 175.694 176.600 0.066 0.000 0.969 193 E CA -0.397 56.026 56.400 0.038 0.000 0.796 193 E CB 1.519 31.253 29.700 0.057 0.000 1.104 193 E HN 0.334 nan 8.360 nan 0.000 0.395 194 T N 1.095 115.680 114.554 0.051 0.000 2.778 194 T HA 0.090 4.439 4.350 -0.002 0.000 0.282 194 T C 0.047 174.832 174.700 0.141 0.000 0.983 194 T CA -0.379 61.768 62.100 0.077 0.000 1.193 194 T CB 0.074 68.975 68.868 0.055 0.000 0.938 194 T HN 0.276 nan 8.240 nan 0.000 0.523 195 V N 3.208 123.254 119.914 0.221 0.000 2.409 195 V HA 0.671 4.790 4.120 -0.002 0.000 0.291 195 V C -0.459 175.816 176.094 0.302 0.000 1.020 195 V CA -0.326 62.142 62.300 0.280 0.000 0.848 195 V CB 1.807 33.834 31.823 0.341 0.000 0.990 195 V HN 0.947 nan 8.190 nan 0.000 0.430 196 T N 6.507 121.213 114.554 0.254 0.000 2.824 196 T HA 0.382 4.731 4.350 -0.002 0.000 0.282 196 T C -0.249 174.508 174.700 0.094 0.000 0.993 196 T CA -0.232 61.966 62.100 0.164 0.000 0.967 196 T CB 0.975 69.889 68.868 0.077 0.000 0.960 196 T HN 1.174 nan 8.240 nan 0.000 0.441 197 c N 4.871 123.375 118.600 -0.161 0.000 2.415 197 c HA 0.694 5.263 4.570 -0.002 0.000 0.369 197 c C 0.058 173.869 174.090 -0.465 0.000 1.279 197 c CA -1.030 54.812 56.329 -0.811 0.000 1.886 197 c CB -1.630 39.818 42.510 -1.770 0.000 2.468 197 c HN 0.943 nan 8.230 nan 0.000 0.553 198 N N 3.771 122.223 118.700 -0.413 0.000 2.362 198 N HA 0.687 5.425 4.740 -0.002 0.000 0.298 198 N C -0.975 174.375 175.510 -0.265 0.000 1.048 198 N CA -0.747 52.152 53.050 -0.251 0.000 0.858 198 N CB 1.630 40.032 38.487 -0.143 0.000 1.218 198 N HN 0.546 nan 8.380 nan 0.000 0.488 199 V N -0.145 119.646 119.914 -0.205 0.000 2.881 199 V HA 0.933 5.052 4.120 -0.002 0.000 0.316 199 V C -0.219 175.804 176.094 -0.119 0.000 1.070 199 V CA -0.951 61.241 62.300 -0.179 0.000 0.976 199 V CB 1.525 33.234 31.823 -0.190 0.000 1.038 199 V HN 0.978 nan 8.190 nan 0.000 0.446 200 A N 1.088 123.847 122.820 -0.100 0.000 2.437 200 A HA 0.630 4.949 4.320 -0.002 0.000 0.293 200 A C -0.989 176.585 177.584 -0.017 0.000 1.038 200 A CA -0.412 51.593 52.037 -0.054 0.000 0.708 200 A CB 0.986 19.952 19.000 -0.056 0.000 1.251 200 A HN 0.965 nan 8.150 nan 0.000 0.409 201 H N 5.163 124.164 119.070 -0.115 0.000 2.541 201 H HA 0.270 4.825 4.556 -0.002 0.000 0.246 201 H C -2.127 173.165 175.328 -0.060 0.000 1.341 201 H CA -1.942 54.040 56.048 -0.109 0.000 1.469 201 H CB 1.445 31.146 29.762 -0.101 0.000 1.472 201 H HN 0.421 nan 8.280 nan 0.000 0.503 202 P HA -0.130 nan 4.420 nan 0.000 0.219 202 P C 1.444 178.620 177.300 -0.207 0.000 1.146 202 P CA 1.174 64.183 63.100 -0.151 0.000 0.808 202 P CB 0.231 31.861 31.700 -0.118 0.000 0.779 203 A N 0.843 123.424 122.820 -0.398 0.000 1.873 203 A HA -0.213 4.106 4.320 -0.002 0.000 0.218 203 A C 2.316 179.792 177.584 -0.180 0.000 1.193 203 A CA 2.847 54.683 52.037 -0.335 0.000 0.629 203 A CB -1.530 17.164 19.000 -0.509 0.000 0.826 203 A HN 0.391 nan 8.150 nan 0.000 0.447 204 S N -0.827 114.780 115.700 -0.155 0.000 2.548 204 S HA 0.205 4.674 4.470 -0.002 0.000 0.215 204 S C 0.679 175.293 174.600 0.024 0.000 0.976 204 S CA 0.844 59.071 58.200 0.045 0.000 0.908 204 S CB -0.550 62.787 63.200 0.228 0.000 0.781 204 S HN 1.842 nan 8.310 nan 0.000 0.519 205 S N -0.351 115.336 115.700 -0.022 0.000 3.791 205 S HA -0.130 4.339 4.470 -0.002 0.000 0.393 205 S C -0.127 174.479 174.600 0.011 0.000 0.936 205 S CA 0.429 58.619 58.200 -0.016 0.000 1.234 205 S CB -2.845 60.347 63.200 -0.014 0.000 0.891 205 S HN 0.600 nan 8.310 nan 0.000 0.519 206 T N 1.337 115.910 114.554 0.030 0.000 2.876 206 T HA 0.705 5.053 4.350 -0.002 0.000 0.289 206 T C -0.453 174.254 174.700 0.012 0.000 1.014 206 T CA -0.942 61.178 62.100 0.033 0.000 0.986 206 T CB 1.856 70.765 68.868 0.067 0.000 1.021 206 T HN 0.477 nan 8.240 nan 0.000 0.458 207 K N 1.697 122.091 120.400 -0.009 0.000 2.507 207 K HA 0.719 5.037 4.320 -0.002 0.000 0.252 207 K C -1.443 175.133 176.600 -0.040 0.000 0.943 207 K CA -0.613 55.657 56.287 -0.029 0.000 0.808 207 K CB 2.116 34.600 32.500 -0.028 0.000 1.142 207 K HN 0.315 nan 8.250 nan 0.000 0.426 208 V N 2.254 122.130 119.914 -0.063 0.000 2.709 208 V HA 0.326 4.444 4.120 -0.002 0.000 0.308 208 V C -1.276 174.764 176.094 -0.091 0.000 1.062 208 V CA -0.840 61.417 62.300 -0.072 0.000 0.901 208 V CB 2.135 33.905 31.823 -0.089 0.000 1.003 208 V HN 0.711 nan 8.190 nan 0.000 0.425 209 D N 2.841 123.198 120.400 -0.071 0.000 2.404 209 D HA 0.397 5.035 4.640 -0.002 0.000 0.267 209 D C -0.477 175.791 176.300 -0.052 0.000 1.194 209 D CA -0.423 53.534 54.000 -0.072 0.000 0.910 209 D CB 1.040 41.812 40.800 -0.045 0.000 1.090 209 D HN 0.267 nan 8.370 nan 0.000 0.511 210 K N 1.722 122.078 120.400 -0.072 0.000 2.267 210 K HA 0.173 4.491 4.320 -0.002 0.000 0.282 210 K C -0.042 176.569 176.600 0.018 0.000 1.078 210 K CA -0.542 55.730 56.287 -0.024 0.000 0.903 210 K CB 0.697 33.181 32.500 -0.025 0.000 1.111 210 K HN 0.067 nan 8.250 nan 0.000 0.475 211 K N 5.443 125.877 120.400 0.057 0.000 2.312 211 K HA 0.115 4.434 4.320 -0.002 0.000 0.287 211 K C -0.368 176.331 176.600 0.165 0.000 1.062 211 K CA -0.443 55.909 56.287 0.109 0.000 0.934 211 K CB 0.493 33.043 32.500 0.083 0.000 1.027 211 K HN 0.484 nan 8.250 nan 0.000 0.478 212 I N 6.043 126.771 120.570 0.264 0.000 2.347 212 I HA 0.061 4.229 4.170 -0.002 0.000 0.294 212 I C 0.039 176.418 176.117 0.437 0.000 1.090 212 I CA -0.347 61.167 61.300 0.357 0.000 1.314 212 I CB 0.302 38.557 38.000 0.426 0.000 1.423 212 I HN 0.255 nan 8.210 nan 0.000 0.503 213 V N 8.837 128.931 119.914 0.300 0.000 2.547 213 V HA 0.402 4.521 4.120 -0.002 0.000 0.299 213 V C -1.825 174.416 176.094 0.245 0.000 1.040 213 V CA -1.581 60.825 62.300 0.177 0.000 0.913 213 V CB 1.509 33.377 31.823 0.076 0.000 0.992 213 V HN 0.562 nan 8.190 nan 0.000 0.449 214 P HA 0.362 nan 4.420 nan 0.000 0.272 214 P C -0.578 176.782 177.300 0.100 0.000 1.254 214 P CA -0.367 62.833 63.100 0.166 0.000 0.795 214 P CB 0.554 32.210 31.700 -0.073 0.000 1.022 215 R N 0.295 120.854 120.500 0.099 0.000 3.151 215 R HA 0.814 5.152 4.340 -0.002 0.000 0.231 215 R C -0.781 175.547 176.300 0.046 0.000 1.511 215 R CA -0.805 55.340 56.100 0.076 0.000 1.047 215 R CB 0.694 31.047 30.300 0.088 0.000 1.565 215 R HN 0.541 nan 8.270 nan 0.000 0.513 216 D N 0.000 120.423 120.400 0.039 0.000 6.856 216 D HA 0.000 4.639 4.640 -0.002 0.000 0.175 216 D CA 0.000 54.016 54.000 0.027 0.000 0.868 216 D CB 0.000 40.811 40.800 0.019 0.000 0.688 216 D HN 0.000 nan 8.370 nan 0.000 0.683