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 1b4j_1_H DATA FIRST_RESID 2 DATA SEQUENCE VQLQQPGADL VMPGAPVKLS cLASGYIFTS SWINWVKQRP GRGLEWIGRI DATA SEQUENCE DPSDGEVHYN QDFKDKATLT VDKSSSTAYI QLNSLTSEDS AVYYcARGFL DATA SEQUENCE PWFADWGQGT LVTVSAASTK GPSVFPLAPS SKSTSGGTAA LGcLVKDYFP DATA SEQUENCE EPVTVSWNSG ALTSGVHTFP AVLQSSGLYS LSSVVTVPSS SLGTQTYIcN DATA SEQUENCE VNHKPSNTKV DKKVEPKSC 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 2 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 176.006 176.094 -0.147 0.000 1.182 2 V CA 0.000 62.126 62.300 -0.290 0.000 1.235 2 V CB 0.000 31.462 31.823 -0.602 0.000 1.184 3 Q N 2.592 122.332 119.800 -0.100 0.000 2.230 3 Q HA 0.725 5.065 4.340 0.000 0.000 0.253 3 Q C -0.888 175.077 176.000 -0.059 0.000 0.919 3 Q CA -0.577 55.188 55.803 -0.063 0.000 0.908 3 Q CB 2.116 30.830 28.738 -0.041 0.000 1.245 3 Q HN 0.699 nan 8.270 nan 0.000 0.437 4 L N 1.213 122.406 121.223 -0.050 0.000 2.417 4 L HA 0.460 4.800 4.340 0.000 0.000 0.259 4 L C 0.026 176.870 176.870 -0.043 0.000 1.023 4 L CA -0.649 54.156 54.840 -0.060 0.000 0.901 4 L CB 0.946 42.956 42.059 -0.082 0.000 1.227 4 L HN 0.252 nan 8.230 nan 0.000 0.454 5 Q N 1.511 121.295 119.800 -0.026 0.000 2.272 5 Q HA 0.561 4.901 4.340 0.000 0.000 0.192 5 Q C -0.666 175.338 176.000 0.007 0.000 1.059 5 Q CA -0.349 55.456 55.803 0.004 0.000 1.084 5 Q CB 1.168 29.912 28.738 0.010 0.000 1.139 5 Q HN 0.717 nan 8.270 nan 0.000 0.593 6 Q N -0.539 119.286 119.800 0.042 0.000 2.501 6 Q HA 0.469 4.809 4.340 0.000 0.000 0.288 6 Q C -2.511 173.527 176.000 0.064 0.000 1.051 6 Q CA -1.882 53.961 55.803 0.067 0.000 0.788 6 Q CB 1.579 30.384 28.738 0.112 0.000 1.469 6 Q HN 0.299 nan 8.270 nan 0.000 0.416 7 P HA -0.025 nan 4.420 nan 0.000 0.269 7 P C 0.518 177.850 177.300 0.053 0.000 1.215 7 P CA 0.233 63.364 63.100 0.051 0.000 0.780 7 P CB 0.503 32.232 31.700 0.049 0.000 0.898 8 G N 1.144 109.968 108.800 0.041 0.000 2.491 8 G HA2 0.101 4.061 3.960 0.000 0.000 0.218 8 G HA3 0.101 4.061 3.960 0.000 0.000 0.218 8 G C 0.373 175.298 174.900 0.042 0.000 1.180 8 G CA 1.240 46.363 45.100 0.038 0.000 0.774 8 G HN 0.889 nan 8.290 nan 0.000 0.562 9 A N -2.580 120.265 122.820 0.042 0.000 2.343 9 A HA 0.533 4.853 4.320 0.000 0.000 0.296 9 A C -1.964 175.646 177.584 0.044 0.000 1.020 9 A CA 0.098 52.163 52.037 0.047 0.000 0.579 9 A CB 0.305 19.330 19.000 0.041 0.000 1.441 9 A HN 0.345 nan 8.150 nan 0.000 0.552 10 D N -1.330 119.101 120.400 0.052 0.000 2.884 10 D HA 0.453 5.093 4.640 0.000 0.000 0.255 10 D C -2.067 174.277 176.300 0.073 0.000 1.142 10 D CA -0.355 53.678 54.000 0.054 0.000 0.726 10 D CB 1.257 42.082 40.800 0.042 0.000 1.436 10 D HN 1.002 nan 8.370 nan 0.000 0.441 11 L N 0.355 121.631 121.223 0.088 0.000 2.362 11 L HA 0.845 5.185 4.340 0.000 0.000 0.275 11 L C -0.265 176.672 176.870 0.112 0.000 0.998 11 L CA -1.164 53.752 54.840 0.126 0.000 0.820 11 L CB 1.125 43.295 42.059 0.186 0.000 1.270 11 L HN 0.185 nan 8.230 nan 0.000 0.415 12 V N 0.052 120.028 119.914 0.103 0.000 2.932 12 V HA 0.617 4.737 4.120 0.000 0.000 0.307 12 V C 0.201 176.332 176.094 0.062 0.000 1.147 12 V CA -0.981 61.360 62.300 0.069 0.000 0.951 12 V CB 1.900 33.746 31.823 0.039 0.000 1.031 12 V HN 0.837 nan 8.190 nan 0.000 0.426 13 M N 2.255 121.878 119.600 0.039 0.000 2.228 13 M HA 0.314 4.794 4.480 0.000 0.000 0.303 13 M C -2.242 174.068 176.300 0.017 0.000 1.099 13 M CA -0.848 54.464 55.300 0.018 0.000 1.171 13 M CB -0.752 31.846 32.600 -0.002 0.000 1.412 13 M HN 0.421 nan 8.290 nan 0.000 0.447 14 P HA 0.120 nan 4.420 nan 0.000 0.269 14 P C 0.415 177.715 177.300 0.000 0.000 1.215 14 P CA 0.626 63.730 63.100 0.008 0.000 0.780 14 P CB 0.375 32.076 31.700 0.002 0.000 0.898 15 G N 0.734 109.533 108.800 -0.001 0.000 2.246 15 G HA2 -0.004 3.956 3.960 0.000 0.000 0.273 15 G HA3 -0.004 3.956 3.960 0.000 0.000 0.273 15 G C 0.058 174.952 174.900 -0.010 0.000 1.055 15 G CA 0.036 45.131 45.100 -0.008 0.000 0.851 15 G HN 0.792 nan 8.290 nan 0.000 0.500 16 A N -0.112 122.703 122.820 -0.009 0.000 2.385 16 A HA 0.828 5.148 4.320 0.000 0.000 0.290 16 A C -2.242 175.328 177.584 -0.022 0.000 1.094 16 A CA -1.471 50.558 52.037 -0.013 0.000 0.729 16 A CB 1.989 20.986 19.000 -0.006 0.000 1.194 16 A HN 0.094 nan 8.150 nan 0.000 0.442 17 P HA 0.281 nan 4.420 nan 0.000 0.267 17 P C -0.251 177.017 177.300 -0.053 0.000 1.200 17 P CA 0.155 63.226 63.100 -0.048 0.000 0.772 17 P CB 0.855 32.525 31.700 -0.049 0.000 0.855 18 V N -0.631 119.236 119.914 -0.079 0.000 3.078 18 V HA 0.662 4.782 4.120 0.000 0.000 0.311 18 V C -0.949 175.076 176.094 -0.114 0.000 1.138 18 V CA -0.884 61.363 62.300 -0.087 0.000 1.007 18 V CB 2.565 34.326 31.823 -0.103 0.000 1.045 18 V HN 0.366 nan 8.190 nan 0.000 0.432 19 K N 2.982 123.329 120.400 -0.089 0.000 2.664 19 K HA 0.520 4.840 4.320 0.000 0.000 0.234 19 K C -1.542 175.038 176.600 -0.034 0.000 0.980 19 K CA -0.622 55.618 56.287 -0.078 0.000 0.996 19 K CB 1.291 33.763 32.500 -0.048 0.000 1.190 19 K HN 0.681 nan 8.250 nan 0.000 0.479 20 L N 1.135 122.293 121.223 -0.108 0.000 2.479 20 L HA 0.450 4.790 4.340 0.000 0.000 0.248 20 L C 0.383 177.291 176.870 0.063 0.000 1.205 20 L CA -0.032 54.784 54.840 -0.039 0.000 0.817 20 L CB 1.128 43.127 42.059 -0.101 0.000 1.162 20 L HN 0.537 nan 8.230 nan 0.000 0.486 21 S N -1.651 114.143 115.700 0.157 0.000 2.588 21 S HA 0.650 5.120 4.470 0.000 0.000 0.275 21 S C -0.826 173.872 174.600 0.163 0.000 1.130 21 S CA -0.552 57.699 58.200 0.084 0.000 0.855 21 S CB 2.125 65.300 63.200 -0.043 0.000 1.116 21 S HN 0.681 nan 8.310 nan 0.000 0.472 22 c N 0.917 119.527 118.600 0.016 0.000 3.292 22 c HA 0.975 5.545 4.570 0.000 0.000 0.369 22 c C -1.048 172.979 174.090 -0.106 0.000 2.360 22 c CA -0.249 56.055 56.329 -0.042 0.000 1.526 22 c CB 1.412 43.885 42.510 -0.062 0.000 2.784 22 c HN 0.888 nan 8.230 nan 0.000 0.490 23 L N 0.468 121.627 121.223 -0.105 0.000 2.503 23 L HA 0.893 5.233 4.340 0.000 0.000 0.248 23 L C -1.385 175.433 176.870 -0.088 0.000 1.126 23 L CA -0.121 54.656 54.840 -0.106 0.000 0.929 23 L CB 1.781 43.790 42.059 -0.083 0.000 1.544 23 L HN 0.922 nan 8.230 nan 0.000 0.404 24 A N 0.366 123.132 122.820 -0.090 0.000 2.509 24 A HA 0.644 4.964 4.320 0.000 0.000 0.282 24 A C -0.790 176.757 177.584 -0.061 0.000 1.054 24 A CA -0.082 51.929 52.037 -0.042 0.000 0.820 24 A CB 1.139 20.134 19.000 -0.008 0.000 1.333 24 A HN 0.478 nan 8.150 nan 0.000 0.409 25 S N 1.060 116.719 115.700 -0.068 0.000 2.624 25 S HA 0.519 4.989 4.470 0.000 0.000 0.246 25 S C 1.149 175.670 174.600 -0.131 0.000 1.072 25 S CA 0.574 58.719 58.200 -0.090 0.000 1.045 25 S CB 0.236 63.379 63.200 -0.094 0.000 0.851 25 S HN 1.917 nan 8.310 nan 0.000 0.480 26 G N 0.076 108.816 108.800 -0.099 0.000 4.003 26 G HA2 -0.127 3.833 3.960 0.000 0.000 0.204 26 G HA3 -0.127 3.833 3.960 0.000 0.000 0.204 26 G C 0.478 175.370 174.900 -0.014 0.000 1.077 26 G CA -0.333 44.682 45.100 -0.142 0.000 0.872 26 G HN 0.359 nan 8.290 nan 0.000 0.350 27 Y N 0.382 120.747 120.300 0.108 0.000 2.134 27 Y HA 0.663 5.213 4.550 -0.000 0.000 0.283 27 Y C 1.449 177.395 175.900 0.077 0.000 1.108 27 Y CA 0.569 58.728 58.100 0.099 0.000 1.096 27 Y CB 0.051 38.586 38.460 0.126 0.000 1.005 27 Y HN 0.181 nan 8.280 nan 0.000 0.487 28 I N -0.854 119.869 120.570 0.256 0.000 2.732 28 I HA -0.044 4.126 4.170 0.000 0.000 0.285 28 I C -1.518 174.638 176.117 0.066 0.000 1.672 28 I CA -0.633 60.718 61.300 0.086 0.000 1.099 28 I CB 1.010 38.976 38.000 -0.057 0.000 1.571 28 I HN -0.046 nan 8.210 nan 0.000 0.437 29 F N 4.125 124.082 119.950 0.010 0.000 2.705 29 F HA 0.505 5.032 4.527 -0.000 0.000 0.355 29 F C 0.711 176.480 175.800 -0.052 0.000 1.172 29 F CA -0.072 57.915 58.000 -0.021 0.000 1.332 29 F CB -0.873 38.111 39.000 -0.027 0.000 1.621 29 F HN 0.345 nan 8.300 nan 0.000 0.605 30 T N -3.793 110.635 114.554 -0.210 0.000 3.421 30 T HA -0.050 4.300 4.350 0.000 0.000 0.277 30 T C 1.617 176.205 174.700 -0.188 0.000 0.867 30 T CA 0.374 62.319 62.100 -0.258 0.000 0.957 30 T CB -0.184 68.485 68.868 -0.332 0.000 1.225 30 T HN 0.238 nan 8.240 nan 0.000 0.544 31 S N 2.588 118.223 115.700 -0.107 0.000 2.392 31 S HA -0.073 4.397 4.470 0.000 0.000 0.225 31 S C 1.461 176.068 174.600 0.012 0.000 1.041 31 S CA 1.795 59.974 58.200 -0.035 0.000 1.100 31 S CB -0.248 62.969 63.200 0.027 0.000 1.029 31 S HN 0.804 nan 8.310 nan 0.000 0.424 32 S N -0.706 115.031 115.700 0.061 0.000 2.767 32 S HA 0.598 5.068 4.470 0.000 0.000 0.300 32 S C -1.173 173.479 174.600 0.086 0.000 1.123 32 S CA -0.960 57.340 58.200 0.167 0.000 0.992 32 S CB 0.462 63.787 63.200 0.209 0.000 1.138 32 S HN 0.421 nan 8.310 nan 0.000 0.550 33 W N -0.073 121.225 121.300 -0.005 0.000 2.570 33 W HA 0.617 5.277 4.660 -0.000 0.000 0.337 33 W C -0.368 176.129 176.519 -0.035 0.000 1.067 33 W CA -1.071 56.267 57.345 -0.012 0.000 1.229 33 W CB 0.713 30.171 29.460 -0.004 0.000 1.355 33 W HN 0.399 nan 8.180 nan 0.000 0.555 34 I N 3.268 123.925 120.570 0.144 0.000 2.428 34 I HA 0.232 4.402 4.170 0.000 0.000 0.296 34 I C -0.014 176.064 176.117 -0.065 0.000 0.985 34 I CA -0.981 60.297 61.300 -0.037 0.000 1.260 34 I CB 0.641 38.591 38.000 -0.083 0.000 1.389 34 I HN 0.403 nan 8.210 nan 0.000 0.484 35 N N 4.631 123.141 118.700 -0.316 0.000 2.314 35 N HA 0.351 5.091 4.740 0.000 0.000 0.304 35 N C -1.515 173.631 175.510 -0.607 0.000 1.073 35 N CA -0.398 52.457 53.050 -0.325 0.000 0.822 35 N CB 2.118 40.310 38.487 -0.492 0.000 1.280 35 N HN 0.392 nan 8.380 nan 0.000 0.489 36 W N 0.992 122.097 121.300 -0.324 0.000 2.573 36 W HA 0.538 5.198 4.660 0.000 0.000 0.326 36 W C -0.451 175.908 176.519 -0.268 0.000 1.049 36 W CA -0.568 56.628 57.345 -0.248 0.000 1.220 36 W CB 1.389 30.727 29.460 -0.202 0.000 1.373 36 W HN -0.021 nan 8.180 nan 0.000 0.507 37 V N 3.534 123.501 119.914 0.088 0.000 2.577 37 V HA 0.299 4.419 4.120 0.000 0.000 0.303 37 V C -0.395 175.799 176.094 0.167 0.000 1.042 37 V CA -1.605 60.777 62.300 0.137 0.000 0.872 37 V CB 1.740 33.689 31.823 0.211 0.000 0.998 37 V HN 0.420 nan 8.190 nan 0.000 0.423 38 K N 4.640 125.054 120.400 0.024 0.000 2.266 38 K HA 0.399 4.719 4.320 0.000 0.000 0.274 38 K C -0.294 176.271 176.600 -0.057 0.000 1.090 38 K CA -0.358 55.801 56.287 -0.213 0.000 0.925 38 K CB 0.764 33.156 32.500 -0.181 0.000 1.225 38 K HN 0.776 nan 8.250 nan 0.000 0.458 39 Q N 5.270 125.044 119.800 -0.043 0.000 2.390 39 Q HA 0.111 4.451 4.340 0.000 0.000 0.249 39 Q C -0.681 175.314 176.000 -0.007 0.000 0.996 39 Q CA -0.727 55.126 55.803 0.082 0.000 0.899 39 Q CB 0.847 29.751 28.738 0.276 0.000 1.216 39 Q HN 0.588 nan 8.270 nan 0.000 0.465 40 R N 4.424 124.935 120.500 0.017 0.000 2.441 40 R HA 0.352 4.692 4.340 0.000 0.000 0.284 40 R C -2.327 174.000 176.300 0.046 0.000 1.070 40 R CA -1.352 54.760 56.100 0.021 0.000 1.047 40 R CB 0.330 30.656 30.300 0.043 0.000 1.016 40 R HN 0.342 nan 8.270 nan 0.000 0.477 41 P HA -0.039 nan 4.420 nan 0.000 0.253 41 P C -0.269 177.064 177.300 0.054 0.000 1.159 41 P CA 1.634 64.766 63.100 0.053 0.000 0.779 41 P CB 0.394 32.129 31.700 0.058 0.000 0.745 42 G N 2.701 111.533 108.800 0.053 0.000 2.351 42 G HA2 -0.257 3.703 3.960 0.000 0.000 0.297 42 G HA3 -0.257 3.703 3.960 0.000 0.000 0.297 42 G C -0.065 174.866 174.900 0.052 0.000 1.054 42 G CA -0.313 44.816 45.100 0.049 0.000 1.123 42 G HN 0.639 nan 8.290 nan 0.000 0.512 43 R N -1.302 119.234 120.500 0.060 0.000 2.716 43 R HA 0.557 4.897 4.340 0.000 0.000 0.271 43 R C 0.612 176.960 176.300 0.080 0.000 1.028 43 R CA -0.375 55.766 56.100 0.068 0.000 0.883 43 R CB 1.054 31.397 30.300 0.072 0.000 1.250 43 R HN 0.592 nan 8.270 nan 0.000 0.465 44 G N 1.310 110.163 108.800 0.087 0.000 2.569 44 G HA2 0.320 4.280 3.960 0.000 0.000 0.249 44 G HA3 0.320 4.280 3.960 0.000 0.000 0.249 44 G C 0.053 175.036 174.900 0.139 0.000 1.216 44 G CA -0.533 44.629 45.100 0.103 0.000 0.845 44 G HN 0.355 nan 8.290 nan 0.000 0.568 45 L N 0.019 121.343 121.223 0.170 0.000 2.483 45 L HA 0.260 4.600 4.340 0.000 0.000 0.275 45 L C 0.708 177.722 176.870 0.240 0.000 1.220 45 L CA 0.383 55.363 54.840 0.233 0.000 0.833 45 L CB 0.635 42.878 42.059 0.307 0.000 1.102 45 L HN 0.568 nan 8.230 nan 0.000 0.490 46 E N 0.639 120.988 120.200 0.248 0.000 2.293 46 E HA 0.214 4.564 4.350 0.000 0.000 0.270 46 E C -1.740 175.008 176.600 0.247 0.000 0.879 46 E CA -0.817 55.741 56.400 0.265 0.000 0.756 46 E CB 1.484 31.352 29.700 0.279 0.000 1.208 46 E HN 0.407 nan 8.360 nan 0.000 0.428 47 W N 5.292 126.626 121.300 0.056 0.000 2.315 47 W HA 0.366 5.026 4.660 -0.000 0.000 0.316 47 W C -0.251 176.092 176.519 -0.294 0.000 1.211 47 W CA -0.159 57.165 57.345 -0.034 0.000 1.201 47 W CB 0.614 30.120 29.460 0.076 0.000 1.184 47 W HN 0.641 nan 8.180 nan 0.000 0.544 48 I N 3.171 123.169 120.570 -0.952 0.000 3.518 48 I HA 0.467 4.637 4.170 0.000 0.000 0.260 48 I C 1.193 176.632 176.117 -1.131 0.000 1.148 48 I CA 0.441 61.108 61.300 -1.056 0.000 1.440 48 I CB 0.171 37.787 38.000 -0.640 0.000 1.485 48 I HN 0.522 nan 8.210 nan 0.000 0.456 49 G N 0.947 109.020 108.800 -1.211 0.000 2.428 49 G HA2 0.603 4.563 3.960 0.000 0.000 0.304 49 G HA3 0.603 4.563 3.960 0.000 0.000 0.304 49 G C -1.740 172.953 174.900 -0.345 0.000 1.303 49 G CA -0.803 43.719 45.100 -0.963 0.000 0.825 49 G HN 0.203 nan 8.290 nan 0.000 0.484 50 R N -1.289 119.150 120.500 -0.102 0.000 2.566 50 R HA 0.717 5.057 4.340 0.000 0.000 0.271 50 R C -1.568 174.826 176.300 0.158 0.000 1.071 50 R CA -0.877 55.330 56.100 0.178 0.000 0.915 50 R CB 1.999 32.531 30.300 0.386 0.000 1.228 50 R HN 0.930 nan 8.270 nan 0.000 0.449 51 I N 0.600 121.280 120.570 0.184 0.000 2.608 51 I HA 0.434 4.604 4.170 0.000 0.000 0.295 51 I C -1.438 174.593 176.117 -0.142 0.000 1.049 51 I CA -0.497 60.829 61.300 0.045 0.000 1.063 51 I CB 2.337 40.345 38.000 0.013 0.000 1.248 51 I HN 0.719 nan 8.210 nan 0.000 0.424 52 D N 8.326 128.397 120.400 -0.547 0.000 2.373 52 D HA 0.440 5.080 4.640 0.000 0.000 0.227 52 D C -2.278 173.690 176.300 -0.553 0.000 1.091 52 D CA -2.259 51.053 54.000 -1.146 0.000 0.840 52 D CB 1.599 41.162 40.800 -2.062 0.000 1.060 52 D HN 0.254 nan 8.370 nan 0.000 0.502 53 P HA 0.018 nan 4.420 nan 0.000 0.248 53 P C -0.277 176.915 177.300 -0.181 0.000 1.553 53 P CA 0.490 63.488 63.100 -0.171 0.000 0.901 53 P CB -0.164 31.493 31.700 -0.073 0.000 1.816 54 S N -1.293 114.285 115.700 -0.203 0.000 5.776 54 S HA -0.026 4.444 4.470 0.000 0.000 0.126 54 S C 1.181 175.706 174.600 -0.125 0.000 1.108 54 S CA -0.069 58.033 58.200 -0.162 0.000 1.418 54 S CB -0.453 62.629 63.200 -0.197 0.000 2.040 54 S HN 0.185 nan 8.310 nan 0.000 0.591 55 D N 2.173 122.481 120.400 -0.153 0.000 2.277 55 D HA 0.298 4.938 4.640 0.000 0.000 0.208 55 D C 1.637 177.886 176.300 -0.085 0.000 0.962 55 D CA 1.299 55.242 54.000 -0.096 0.000 0.865 55 D CB -0.961 39.790 40.800 -0.082 0.000 0.939 55 D HN 1.338 nan 8.370 nan 0.000 0.510 56 G N 0.309 109.025 108.800 -0.140 0.000 2.162 56 G HA2 -0.342 3.618 3.960 0.000 0.000 0.260 56 G HA3 -0.342 3.618 3.960 0.000 0.000 0.260 56 G C 0.018 174.871 174.900 -0.079 0.000 0.976 56 G CA 0.186 45.227 45.100 -0.098 0.000 0.655 56 G HN 0.529 nan 8.290 nan 0.000 0.533 57 E N 0.504 120.639 120.200 -0.107 0.000 2.694 57 E HA 0.241 4.591 4.350 0.000 0.000 0.250 57 E C 0.603 177.229 176.600 0.044 0.000 0.963 57 E CA 0.918 57.322 56.400 0.006 0.000 0.949 57 E CB 0.441 30.194 29.700 0.088 0.000 0.911 57 E HN 0.922 nan 8.360 nan 0.000 0.500 58 V N 2.753 122.711 119.914 0.073 0.000 2.604 58 V HA 0.474 4.594 4.120 0.000 0.000 0.305 58 V C -0.649 175.533 176.094 0.146 0.000 1.043 58 V CA -0.868 61.439 62.300 0.011 0.000 0.888 58 V CB 1.571 33.335 31.823 -0.099 0.000 0.995 58 V HN 0.639 nan 8.190 nan 0.000 0.429 59 H N 3.577 122.642 119.070 -0.009 0.000 2.708 59 H HA 0.572 5.128 4.556 -0.000 0.000 0.320 59 H C -1.520 173.740 175.328 -0.112 0.000 0.991 59 H CA -0.431 55.670 56.048 0.089 0.000 1.243 59 H CB 1.528 31.424 29.762 0.223 0.000 1.446 59 H HN 0.731 nan 8.280 nan 0.000 0.502 60 Y N 1.146 121.535 120.300 0.148 0.000 2.419 60 Y HA 0.071 4.621 4.550 0.000 0.000 0.328 60 Y C 0.803 176.717 175.900 0.023 0.000 1.162 60 Y CA -0.939 57.138 58.100 -0.038 0.000 1.174 60 Y CB 0.806 39.284 38.460 0.030 0.000 1.228 60 Y HN 0.603 nan 8.280 nan 0.000 0.473 61 N N 1.391 120.131 118.700 0.066 0.000 2.492 61 N HA -0.049 4.691 4.740 0.000 0.000 0.260 61 N C 0.290 176.024 175.510 0.373 0.000 1.215 61 N CA 0.069 53.316 53.050 0.328 0.000 0.923 61 N CB 1.221 39.926 38.487 0.364 0.000 1.092 61 N HN 0.654 nan 8.380 nan 0.000 0.448 62 Q N 1.568 121.562 119.800 0.322 0.000 2.439 62 Q HA -0.055 4.285 4.340 0.000 0.000 0.211 62 Q C 0.242 176.345 176.000 0.171 0.000 0.978 62 Q CA 1.238 57.171 55.803 0.217 0.000 0.897 62 Q CB 0.153 28.993 28.738 0.169 0.000 0.956 62 Q HN 0.601 nan 8.270 nan 0.000 0.483 63 D N -1.606 118.933 120.400 0.232 0.000 2.355 63 D HA 0.042 4.682 4.640 0.000 0.000 0.206 63 D C 0.099 176.331 176.300 -0.115 0.000 1.010 63 D CA 0.479 54.491 54.000 0.020 0.000 0.875 63 D CB 0.226 40.977 40.800 -0.082 0.000 0.966 63 D HN 0.231 nan 8.370 nan 0.000 0.512 64 F N 0.058 120.047 119.950 0.064 0.000 2.653 64 F HA 0.274 4.801 4.527 -0.000 0.000 0.304 64 F C 1.903 177.693 175.800 -0.016 0.000 1.092 64 F CA -0.404 57.622 58.000 0.043 0.000 1.279 64 F CB 0.193 39.236 39.000 0.071 0.000 1.044 64 F HN -0.267 nan 8.300 nan 0.000 0.564 65 K N 1.860 122.331 120.400 0.119 0.000 2.015 65 K HA -0.238 4.082 4.320 0.000 0.000 0.216 65 K C 1.307 177.761 176.600 -0.244 0.000 1.052 65 K CA 2.553 58.769 56.287 -0.119 0.000 0.937 65 K CB -0.522 31.956 32.500 -0.036 0.000 0.719 65 K HN 0.263 nan 8.250 nan 0.000 0.446 66 D N -0.844 119.486 120.400 -0.117 0.000 2.336 66 D HA -0.031 4.609 4.640 0.000 0.000 0.229 66 D C 1.225 177.476 176.300 -0.083 0.000 1.061 66 D CA 0.615 54.549 54.000 -0.109 0.000 0.875 66 D CB 0.236 40.993 40.800 -0.071 0.000 0.904 66 D HN 0.472 nan 8.370 nan 0.000 0.525 67 K N 0.685 121.052 120.400 -0.056 0.000 2.267 67 K HA 0.368 4.688 4.320 0.000 0.000 0.213 67 K C 0.626 177.217 176.600 -0.015 0.000 1.060 67 K CA 0.499 56.773 56.287 -0.020 0.000 0.935 67 K CB -0.247 32.260 32.500 0.012 0.000 1.096 67 K HN -0.008 nan 8.250 nan 0.000 0.468 68 A N 0.782 123.623 122.820 0.036 0.000 2.295 68 A HA 0.599 4.919 4.320 0.000 0.000 0.318 68 A C -0.618 176.987 177.584 0.034 0.000 1.134 68 A CA -0.099 51.951 52.037 0.022 0.000 0.827 68 A CB 0.611 19.645 19.000 0.056 0.000 1.136 68 A HN 0.546 nan 8.150 nan 0.000 0.493 69 T N 0.342 114.923 114.554 0.045 0.000 2.890 69 T HA 0.471 4.821 4.350 0.000 0.000 0.295 69 T C -0.641 174.145 174.700 0.143 0.000 0.993 69 T CA -0.681 61.521 62.100 0.170 0.000 0.979 69 T CB 0.570 69.454 68.868 0.026 0.000 0.967 69 T HN 0.339 nan 8.240 nan 0.000 0.441 70 L N 5.274 126.639 121.223 0.237 0.000 2.515 70 L HA 0.264 4.604 4.340 0.000 0.000 0.281 70 L C 1.464 178.362 176.870 0.046 0.000 1.131 70 L CA 0.503 55.336 54.840 -0.011 0.000 0.905 70 L CB -0.717 41.237 42.059 -0.174 0.000 1.246 70 L HN 1.076 nan 8.230 nan 0.000 0.463 71 T N 1.337 115.917 114.554 0.043 0.000 2.862 71 T HA 0.698 5.048 4.350 0.000 0.000 0.276 71 T C 0.006 174.818 174.700 0.188 0.000 0.974 71 T CA -0.524 61.615 62.100 0.066 0.000 0.966 71 T CB 2.430 71.274 68.868 -0.039 0.000 1.072 71 T HN 0.275 nan 8.240 nan 0.000 0.538 72 V N -0.472 119.569 119.914 0.212 0.000 3.203 72 V HA 0.635 4.755 4.120 0.000 0.000 0.305 72 V C -1.992 174.295 176.094 0.321 0.000 1.361 72 V CA -0.753 61.710 62.300 0.272 0.000 1.066 72 V CB 2.505 34.401 31.823 0.122 0.000 1.085 72 V HN 1.147 nan 8.190 nan 0.000 0.456 73 D N 1.274 121.824 120.400 0.249 0.000 2.591 73 D HA 0.334 4.974 4.640 0.000 0.000 0.222 73 D C -0.194 176.213 176.300 0.178 0.000 1.360 73 D CA -0.377 53.753 54.000 0.217 0.000 0.967 73 D CB 1.986 42.967 40.800 0.303 0.000 1.456 73 D HN 0.426 nan 8.370 nan 0.000 0.588 74 K N 0.873 121.401 120.400 0.213 0.000 2.356 74 K HA 0.154 4.474 4.320 0.000 0.000 0.195 74 K C 1.204 178.029 176.600 0.375 0.000 1.037 74 K CA 0.211 56.732 56.287 0.390 0.000 1.014 74 K CB 0.532 33.156 32.500 0.206 0.000 0.815 74 K HN 0.241 nan 8.250 nan 0.000 0.507 75 S N 0.929 116.724 115.700 0.159 0.000 2.321 75 S HA -0.046 4.424 4.470 0.000 0.000 0.188 75 S C 0.619 175.200 174.600 -0.032 0.000 1.080 75 S CA 0.590 58.842 58.200 0.087 0.000 1.198 75 S CB -0.299 62.937 63.200 0.059 0.000 0.926 75 S HN 0.461 nan 8.310 nan 0.000 0.426 76 S N 2.649 118.325 115.700 -0.041 0.000 2.498 76 S HA 0.169 4.639 4.470 0.000 0.000 0.281 76 S C 0.203 174.647 174.600 -0.260 0.000 1.265 76 S CA -0.575 57.544 58.200 -0.134 0.000 1.071 76 S CB 0.512 63.687 63.200 -0.041 0.000 0.894 76 S HN 0.419 nan 8.310 nan 0.000 0.491 77 S N 2.350 117.701 115.700 -0.583 0.000 3.944 77 S HA 0.332 4.802 4.470 0.000 0.000 0.215 77 S C 0.379 174.777 174.600 -0.336 0.000 1.220 77 S CA -0.279 57.449 58.200 -0.788 0.000 0.950 77 S CB -1.414 60.895 63.200 -1.485 0.000 1.615 77 S HN 1.087 nan 8.310 nan 0.000 0.466 78 T N -1.221 113.197 114.554 -0.226 0.000 2.916 78 T HA 0.756 5.106 4.350 0.000 0.000 0.305 78 T C -0.693 173.816 174.700 -0.318 0.000 1.119 78 T CA -0.652 61.269 62.100 -0.298 0.000 1.008 78 T CB 1.745 70.330 68.868 -0.471 0.000 1.129 78 T HN 0.686 nan 8.240 nan 0.000 0.480 79 A N 2.314 124.978 122.820 -0.260 0.000 2.337 79 A HA 0.849 5.169 4.320 0.000 0.000 0.329 79 A C -1.578 175.961 177.584 -0.076 0.000 1.146 79 A CA -0.819 51.203 52.037 -0.026 0.000 0.800 79 A CB 0.647 19.765 19.000 0.197 0.000 1.220 79 A HN 0.812 nan 8.150 nan 0.000 0.472 80 Y N 0.517 120.878 120.300 0.103 0.000 2.512 80 Y HA 0.676 5.226 4.550 0.000 0.000 0.348 80 Y C -0.162 175.533 175.900 -0.343 0.000 0.990 80 Y CA -0.980 57.074 58.100 -0.077 0.000 1.033 80 Y CB 1.688 40.101 38.460 -0.077 0.000 1.259 80 Y HN 0.711 nan 8.280 nan 0.000 0.461 81 I N 1.750 122.010 120.570 -0.516 0.000 2.797 81 I HA 0.535 4.705 4.170 0.000 0.000 0.307 81 I C -1.368 174.520 176.117 -0.380 0.000 1.033 81 I CA -0.866 60.024 61.300 -0.683 0.000 1.071 81 I CB 2.246 39.453 38.000 -1.321 0.000 1.255 81 I HN 0.726 nan 8.210 nan 0.000 0.445 82 Q N 5.863 125.501 119.800 -0.269 0.000 2.275 82 Q HA 0.369 4.709 4.340 0.000 0.000 0.258 82 Q C -2.149 173.762 176.000 -0.148 0.000 0.960 82 Q CA -0.750 54.941 55.803 -0.187 0.000 0.801 82 Q CB 2.091 30.751 28.738 -0.130 0.000 1.302 82 Q HN 0.556 nan 8.270 nan 0.000 0.433 83 L N 3.944 125.076 121.223 -0.152 0.000 2.262 83 L HA 0.388 4.728 4.340 0.000 0.000 0.288 83 L C -0.569 176.261 176.870 -0.068 0.000 1.035 83 L CA -0.430 54.353 54.840 -0.094 0.000 0.820 83 L CB 0.821 42.815 42.059 -0.108 0.000 1.204 83 L HN 0.418 nan 8.230 nan 0.000 0.424 84 N N 2.282 120.952 118.700 -0.051 0.000 2.422 84 N HA 0.284 5.024 4.740 0.000 0.000 0.264 84 N C 0.249 175.740 175.510 -0.031 0.000 1.063 84 N CA -0.129 52.894 53.050 -0.044 0.000 0.959 84 N CB 1.063 39.522 38.487 -0.046 0.000 1.087 84 N HN 0.599 nan 8.380 nan 0.000 0.483 85 S N -0.617 115.067 115.700 -0.026 0.000 3.625 85 S HA -0.209 4.261 4.470 0.000 0.000 0.426 85 S C -0.201 174.395 174.600 -0.008 0.000 0.884 85 S CA -0.022 58.168 58.200 -0.017 0.000 1.322 85 S CB -2.552 60.637 63.200 -0.019 0.000 0.905 85 S HN 0.503 nan 8.310 nan 0.000 0.586 86 L N 0.157 121.380 121.223 -0.001 0.000 2.349 86 L HA 0.891 5.231 4.340 0.000 0.000 0.275 86 L C 0.741 177.626 176.870 0.025 0.000 1.115 86 L CA 0.022 54.873 54.840 0.019 0.000 0.820 86 L CB 0.311 42.388 42.059 0.029 0.000 1.135 86 L HN 0.581 nan 8.230 nan 0.000 0.445 87 T N 0.259 114.832 114.554 0.031 0.000 2.862 87 T HA 0.320 4.670 4.350 0.000 0.000 0.276 87 T C 1.037 175.764 174.700 0.046 0.000 0.974 87 T CA -0.083 62.035 62.100 0.029 0.000 0.966 87 T CB 0.875 69.753 68.868 0.017 0.000 1.072 87 T HN 0.700 nan 8.240 nan 0.000 0.538 88 S N 1.198 116.921 115.700 0.039 0.000 2.595 88 S HA 0.026 4.496 4.470 0.000 0.000 0.235 88 S C 0.468 175.102 174.600 0.056 0.000 0.974 88 S CA 0.213 58.443 58.200 0.051 0.000 0.942 88 S CB -0.234 62.986 63.200 0.034 0.000 0.766 88 S HN 0.694 nan 8.310 nan 0.000 0.536 89 E N 0.589 120.821 120.200 0.052 0.000 2.736 89 E HA 0.257 4.607 4.350 0.000 0.000 0.208 89 E C -0.223 176.421 176.600 0.073 0.000 0.996 89 E CA -0.038 56.393 56.400 0.053 0.000 1.104 89 E CB 0.201 29.920 29.700 0.031 0.000 1.111 89 E HN 0.203 nan 8.360 nan 0.000 0.455 90 D N 0.096 120.558 120.400 0.102 0.000 2.486 90 D HA 0.008 4.648 4.640 0.000 0.000 0.243 90 D C -0.229 176.198 176.300 0.212 0.000 1.146 90 D CA 0.216 54.314 54.000 0.163 0.000 0.821 90 D CB 0.730 41.619 40.800 0.148 0.000 1.201 90 D HN -0.089 nan 8.370 nan 0.000 0.525 91 S N 0.975 116.768 115.700 0.156 0.000 2.686 91 S HA 0.622 5.092 4.470 0.000 0.000 0.324 91 S C 0.230 174.906 174.600 0.128 0.000 1.172 91 S CA -0.478 57.819 58.200 0.161 0.000 1.127 91 S CB 0.887 64.168 63.200 0.134 0.000 1.338 91 S HN 0.289 nan 8.310 nan 0.000 0.547 92 A N 2.785 125.684 122.820 0.133 0.000 2.599 92 A HA 0.693 5.013 4.320 0.000 0.000 0.290 92 A C -0.513 177.030 177.584 -0.068 0.000 1.101 92 A CA -0.955 51.078 52.037 -0.007 0.000 0.674 92 A CB 0.600 19.538 19.000 -0.103 0.000 1.277 92 A HN 0.549 nan 8.150 nan 0.000 0.419 93 V N 0.601 120.435 119.914 -0.134 0.000 2.715 93 V HA 0.293 4.413 4.120 0.000 0.000 0.299 93 V C -0.807 175.024 176.094 -0.439 0.000 1.054 93 V CA 0.522 62.707 62.300 -0.193 0.000 1.077 93 V CB -0.119 31.559 31.823 -0.242 0.000 0.972 93 V HN 0.642 nan 8.190 nan 0.000 0.484 94 Y N 3.374 123.502 120.300 -0.286 0.000 2.376 94 Y HA 0.684 5.234 4.550 0.000 0.000 0.340 94 Y C -0.370 175.379 175.900 -0.252 0.000 0.965 94 Y CA -0.658 57.350 58.100 -0.153 0.000 1.078 94 Y CB 1.656 40.182 38.460 0.110 0.000 1.193 94 Y HN 0.539 nan 8.280 nan 0.000 0.452 95 Y N 0.762 121.238 120.300 0.293 0.000 2.630 95 Y HA 0.692 5.242 4.550 0.000 0.000 0.337 95 Y C -0.243 175.428 175.900 -0.381 0.000 1.051 95 Y CA -1.721 56.424 58.100 0.075 0.000 1.121 95 Y CB 1.621 40.227 38.460 0.245 0.000 1.299 95 Y HN 0.657 nan 8.280 nan 0.000 0.498 96 c N 0.173 118.471 118.600 -0.503 0.000 2.446 96 c HA 0.965 5.535 4.570 0.000 0.000 0.329 96 c C -0.549 173.135 174.090 -0.677 0.000 1.166 96 c CA -0.970 54.685 56.329 -1.125 0.000 1.341 96 c CB 0.058 41.507 42.510 -1.768 0.000 1.970 96 c HN 1.025 nan 8.230 nan 0.000 0.452 97 A N 4.039 126.383 122.820 -0.793 0.000 2.318 97 A HA 0.761 5.081 4.320 0.000 0.000 0.317 97 A C 0.132 177.443 177.584 -0.455 0.000 1.159 97 A CA -0.519 51.072 52.037 -0.743 0.000 0.799 97 A CB 0.661 18.804 19.000 -1.429 0.000 1.194 97 A HN 1.021 nan 8.150 nan 0.000 0.479 98 R N 2.955 123.299 120.500 -0.260 0.000 2.413 98 R HA 0.112 4.452 4.340 0.000 0.000 0.333 98 R C 0.411 176.700 176.300 -0.019 0.000 1.074 98 R CA 0.468 56.509 56.100 -0.098 0.000 0.982 98 R CB -0.206 30.060 30.300 -0.058 0.000 0.981 98 R HN 0.806 nan 8.270 nan 0.000 0.452 99 G N 4.886 113.719 108.800 0.056 0.000 2.563 99 G HA2 -0.059 3.901 3.960 0.000 0.000 0.295 99 G HA3 -0.059 3.901 3.960 0.000 0.000 0.295 99 G C 0.584 175.534 174.900 0.084 0.000 0.874 99 G CA -0.619 44.562 45.100 0.134 0.000 1.642 99 G HN 0.624 nan 8.290 nan 0.000 0.483 100 F N 1.907 121.723 119.950 -0.224 0.000 2.005 100 F HA -0.067 4.460 4.527 -0.000 0.000 0.297 100 F C 1.784 177.221 175.800 -0.605 0.000 1.175 100 F CA 1.158 58.914 58.000 -0.405 0.000 1.192 100 F CB -0.472 38.213 39.000 -0.525 0.000 0.953 100 F HN 0.241 nan 8.300 nan 0.000 0.504 101 L N -0.306 120.275 121.223 -1.070 0.000 2.935 101 L HA 0.172 4.512 4.340 0.000 0.000 0.214 101 L C -1.300 175.143 176.870 -0.712 0.000 1.574 101 L CA -0.862 53.436 54.840 -0.904 0.000 1.628 101 L CB 0.220 41.640 42.059 -1.064 0.000 2.455 101 L HN -0.131 nan 8.230 nan 0.000 0.578 102 P HA -0.057 nan 4.420 nan 0.000 0.239 102 P C -0.784 176.399 177.300 -0.196 0.000 1.184 102 P CA 0.756 63.694 63.100 -0.270 0.000 0.760 102 P CB -0.182 31.431 31.700 -0.145 0.000 0.884 103 W N -0.539 120.721 121.300 -0.067 0.000 2.666 103 W HA 0.425 5.085 4.660 0.000 0.000 0.334 103 W C -1.028 175.499 176.519 0.012 0.000 1.051 103 W CA -1.592 55.636 57.345 -0.197 0.000 1.224 103 W CB 0.137 29.497 29.460 -0.166 0.000 1.405 103 W HN -0.303 nan 8.180 nan 0.000 0.513 104 F N 2.687 122.796 119.950 0.265 0.000 2.502 104 F HA 0.332 4.859 4.527 -0.000 0.000 0.361 104 F C 1.105 177.088 175.800 0.306 0.000 1.157 104 F CA -0.736 57.306 58.000 0.071 0.000 1.096 104 F CB -0.664 38.170 39.000 -0.276 0.000 1.141 104 F HN 0.525 nan 8.300 nan 0.000 0.579 105 A N 2.068 125.159 122.820 0.452 0.000 1.849 105 A HA -0.040 4.280 4.320 0.000 0.000 0.214 105 A C 0.460 178.171 177.584 0.211 0.000 1.269 105 A CA 0.741 53.014 52.037 0.393 0.000 0.605 105 A CB -0.620 18.495 19.000 0.192 0.000 0.937 105 A HN 0.555 nan 8.150 nan 0.000 0.461 106 D N -1.872 118.507 120.400 -0.035 0.000 2.256 106 D HA 0.414 5.054 4.640 0.000 0.000 0.250 106 D C -0.206 176.141 176.300 0.078 0.000 1.093 106 D CA -0.349 53.669 54.000 0.030 0.000 0.882 106 D CB 0.511 41.234 40.800 -0.129 0.000 1.185 106 D HN 0.338 nan 8.370 nan 0.000 0.437 107 W N 2.274 123.527 121.300 -0.079 0.000 2.152 107 W HA 0.740 5.401 4.660 0.000 0.000 0.632 107 W C 0.290 176.757 176.519 -0.086 0.000 1.359 107 W CA -0.342 56.946 57.345 -0.096 0.000 1.038 107 W CB 0.263 29.649 29.460 -0.123 0.000 3.417 107 W HN 0.504 nan 8.180 nan 0.000 0.752 108 G N 0.228 109.188 108.800 0.265 0.000 2.617 108 G HA2 0.220 4.180 3.960 0.000 0.000 0.305 108 G HA3 0.220 4.180 3.960 0.000 0.000 0.305 108 G C -1.336 173.699 174.900 0.225 0.000 1.436 108 G CA -0.958 44.230 45.100 0.147 0.000 1.036 108 G HN 0.146 nan 8.290 nan 0.000 0.589 109 Q N 0.257 120.156 119.800 0.165 0.000 2.568 109 Q HA 0.059 4.399 4.340 0.000 0.000 0.367 109 Q C 1.160 177.306 176.000 0.244 0.000 1.138 109 Q CA 1.366 57.282 55.803 0.189 0.000 1.109 109 Q CB 0.602 29.403 28.738 0.106 0.000 1.138 109 Q HN 0.830 nan 8.270 nan 0.000 0.419 110 G N 2.431 111.414 108.800 0.305 0.000 2.441 110 G HA2 0.177 4.137 3.960 0.000 0.000 0.243 110 G HA3 0.177 4.137 3.960 0.000 0.000 0.243 110 G C -0.376 174.547 174.900 0.038 0.000 1.281 110 G CA -0.379 44.765 45.100 0.073 0.000 0.854 110 G HN 0.476 nan 8.290 nan 0.000 0.560 111 T N 3.038 117.608 114.554 0.027 0.000 2.733 111 T HA 0.300 4.650 4.350 0.000 0.000 0.294 111 T C 0.318 175.066 174.700 0.080 0.000 0.956 111 T CA -0.296 61.850 62.100 0.076 0.000 0.987 111 T CB 1.126 70.068 68.868 0.124 0.000 0.920 111 T HN 0.291 nan 8.240 nan 0.000 0.470 112 L N 4.331 125.595 121.223 0.068 0.000 2.305 112 L HA 0.475 4.815 4.340 0.000 0.000 0.281 112 L C -0.668 176.267 176.870 0.108 0.000 1.085 112 L CA -0.588 54.301 54.840 0.080 0.000 0.813 112 L CB 0.901 42.992 42.059 0.053 0.000 1.157 112 L HN 0.398 nan 8.230 nan 0.000 0.436 113 V N 3.360 123.369 119.914 0.159 0.000 2.326 113 V HA 0.289 4.409 4.120 0.000 0.000 0.281 113 V C -0.033 176.152 176.094 0.151 0.000 1.015 113 V CA -0.557 61.836 62.300 0.154 0.000 0.823 113 V CB 1.548 33.490 31.823 0.197 0.000 1.009 113 V HN 0.760 nan 8.190 nan 0.000 0.436 114 T N 4.263 118.893 114.554 0.127 0.000 2.795 114 T HA 0.547 4.897 4.350 0.000 0.000 0.282 114 T C -0.159 174.633 174.700 0.153 0.000 0.980 114 T CA -0.441 61.746 62.100 0.144 0.000 1.012 114 T CB 1.735 70.688 68.868 0.143 0.000 0.936 114 T HN 0.291 nan 8.240 nan 0.000 0.457 115 V N 3.228 123.233 119.914 0.152 0.000 2.313 115 V HA 0.681 4.801 4.120 0.000 0.000 0.278 115 V C -0.024 176.151 176.094 0.136 0.000 1.017 115 V CA -0.432 61.944 62.300 0.127 0.000 0.823 115 V CB 0.979 32.861 31.823 0.099 0.000 1.010 115 V HN 0.964 nan 8.190 nan 0.000 0.443 116 S N 3.622 119.412 115.700 0.150 0.000 2.543 116 S HA 0.686 5.156 4.470 0.000 0.000 0.271 116 S C 0.102 174.695 174.600 -0.012 0.000 1.148 116 S CA 0.200 58.463 58.200 0.105 0.000 0.914 116 S CB 1.963 65.323 63.200 0.267 0.000 1.096 116 S HN 0.954 nan 8.310 nan 0.000 0.471 117 A N 2.823 125.588 122.820 -0.091 0.000 2.640 117 A HA 0.727 5.047 4.320 0.000 0.000 0.282 117 A C 0.690 178.129 177.584 -0.242 0.000 1.357 117 A CA 0.202 52.163 52.037 -0.126 0.000 0.946 117 A CB -0.810 18.142 19.000 -0.080 0.000 1.065 117 A HN 1.168 nan 8.150 nan 0.000 0.541 118 A N -0.592 121.937 122.820 -0.484 0.000 2.281 118 A HA 0.732 5.052 4.320 0.000 0.000 0.329 118 A C 0.328 177.523 177.584 -0.648 0.000 1.122 118 A CA -0.342 51.297 52.037 -0.664 0.000 0.850 118 A CB 0.814 19.175 19.000 -1.065 0.000 1.207 118 A HN 0.316 nan 8.150 nan 0.000 0.495 119 S N -0.488 114.976 115.700 -0.393 0.000 2.565 119 S HA 0.503 4.973 4.470 0.000 0.000 0.290 119 S C 0.208 174.782 174.600 -0.045 0.000 1.150 119 S CA -0.318 57.779 58.200 -0.171 0.000 1.058 119 S CB 0.655 63.808 63.200 -0.078 0.000 1.032 119 S HN 0.749 nan 8.310 nan 0.000 0.510 120 T N 4.488 119.126 114.554 0.140 0.000 2.866 120 T HA 0.139 4.489 4.350 0.000 0.000 0.293 120 T C -0.117 174.720 174.700 0.229 0.000 1.005 120 T CA 0.754 63.040 62.100 0.310 0.000 1.162 120 T CB -0.115 68.909 68.868 0.261 0.000 0.968 120 T HN 0.519 nan 8.240 nan 0.000 0.530 121 K N 1.828 122.405 120.400 0.296 0.000 2.527 121 K HA 0.563 4.883 4.320 0.000 0.000 0.260 121 K C -0.227 176.525 176.600 0.253 0.000 0.937 121 K CA -0.822 55.593 56.287 0.213 0.000 0.826 121 K CB 1.784 34.372 32.500 0.145 0.000 1.359 121 K HN 0.690 nan 8.250 nan 0.000 0.434 122 G N 3.138 112.061 108.800 0.205 0.000 2.420 122 G HA2 0.393 4.353 3.960 0.000 0.000 0.284 122 G HA3 0.393 4.353 3.960 0.000 0.000 0.284 122 G C -2.362 172.619 174.900 0.135 0.000 1.177 122 G CA -1.068 44.156 45.100 0.206 0.000 0.841 122 G HN 0.439 nan 8.290 nan 0.000 0.527 123 P HA 0.243 nan 4.420 nan 0.000 0.274 123 P C -0.538 176.771 177.300 0.014 0.000 1.256 123 P CA -0.362 62.806 63.100 0.114 0.000 0.795 123 P CB 1.281 32.997 31.700 0.026 0.000 1.038 124 S N -0.200 115.487 115.700 -0.020 0.000 2.552 124 S HA 0.362 4.832 4.470 0.000 0.000 0.314 124 S C -0.126 174.175 174.600 -0.498 0.000 1.099 124 S CA -0.695 57.338 58.200 -0.278 0.000 1.070 124 S CB 0.990 64.053 63.200 -0.228 0.000 0.998 124 S HN 0.413 nan 8.310 nan 0.000 0.474 125 V N 1.578 121.170 119.914 -0.538 0.000 2.383 125 V HA 0.739 4.859 4.120 0.000 0.000 0.275 125 V C -1.133 174.623 176.094 -0.563 0.000 1.036 125 V CA -0.386 61.673 62.300 -0.401 0.000 0.889 125 V CB -0.212 31.479 31.823 -0.220 0.000 0.985 125 V HN 0.602 nan 8.190 nan 0.000 0.459 126 F N 6.060 126.030 119.950 0.034 0.000 2.495 126 F HA 0.684 5.211 4.527 -0.000 0.000 0.327 126 F C -2.115 173.715 175.800 0.051 0.000 1.103 126 F CA -2.753 55.269 58.000 0.038 0.000 0.949 126 F CB 2.333 41.356 39.000 0.039 0.000 1.142 126 F HN 0.399 nan 8.300 nan 0.000 0.457 127 P HA 0.048 nan 4.420 nan 0.000 0.271 127 P C -0.596 176.804 177.300 0.167 0.000 1.226 127 P CA -0.152 63.053 63.100 0.174 0.000 0.765 127 P CB 1.186 32.971 31.700 0.141 0.000 0.835 128 L N 3.683 125.009 121.223 0.172 0.000 2.449 128 L HA 0.299 4.639 4.340 0.000 0.000 0.255 128 L C 0.891 177.829 176.870 0.113 0.000 1.167 128 L CA -0.962 53.958 54.840 0.133 0.000 1.090 128 L CB -0.810 41.333 42.059 0.141 0.000 1.385 128 L HN 0.409 nan 8.230 nan 0.000 0.411 129 A N 4.547 127.425 122.820 0.096 0.000 2.584 129 A HA 0.253 4.573 4.320 0.000 0.000 0.239 129 A C -1.724 175.893 177.584 0.055 0.000 1.043 129 A CA -0.614 51.471 52.037 0.080 0.000 0.756 129 A CB -0.821 18.221 19.000 0.069 0.000 0.963 129 A HN 0.538 nan 8.150 nan 0.000 0.511 130 P HA -0.095 nan 4.420 nan 0.000 0.258 130 P C -0.194 177.116 177.300 0.016 0.000 1.136 130 P CA 1.012 64.127 63.100 0.025 0.000 0.761 130 P CB 0.264 31.987 31.700 0.038 0.000 0.724 131 S N 2.707 118.408 115.700 0.001 0.000 2.512 131 S HA 0.365 4.835 4.470 0.000 0.000 0.291 131 S C 0.508 175.105 174.600 -0.005 0.000 1.151 131 S CA -0.193 58.007 58.200 0.000 0.000 1.120 131 S CB -0.435 62.764 63.200 -0.001 0.000 1.029 131 S HN 0.285 nan 8.310 nan 0.000 0.485 132 S N 3.593 119.294 115.700 0.001 0.000 3.031 132 S HA 0.236 4.706 4.470 0.000 0.000 0.253 132 S C 0.899 175.502 174.600 0.004 0.000 0.996 132 S CA -0.466 57.734 58.200 0.000 0.000 1.098 132 S CB -0.068 63.133 63.200 0.003 0.000 1.042 132 S HN 0.670 nan 8.310 nan 0.000 0.593 133 K N 1.011 121.414 120.400 0.005 0.000 1.993 133 K HA 0.190 4.510 4.320 0.000 0.000 0.222 133 K C 1.752 178.354 176.600 0.004 0.000 1.021 133 K CA 1.492 57.783 56.287 0.005 0.000 1.023 133 K CB -1.025 31.478 32.500 0.005 0.000 0.799 133 K HN 0.071 nan 8.250 nan 0.000 0.444 134 S N 0.199 115.900 115.700 0.002 0.000 2.527 134 S HA -0.019 4.451 4.470 0.000 0.000 0.222 134 S C 0.899 175.499 174.600 0.000 0.000 0.985 134 S CA 0.848 59.049 58.200 0.002 0.000 0.921 134 S CB -0.542 62.659 63.200 0.001 0.000 0.772 134 S HN 0.586 nan 8.310 nan 0.000 0.529 135 T N 0.403 114.957 114.554 -0.000 0.000 3.380 135 T HA 0.062 4.412 4.350 0.000 0.000 0.250 135 T C 1.238 175.936 174.700 -0.004 0.000 1.082 135 T CA 0.442 62.540 62.100 -0.003 0.000 0.968 135 T CB -0.379 68.487 68.868 -0.004 0.000 1.027 135 T HN 0.317 nan 8.240 nan 0.000 0.575 136 S N 0.076 115.775 115.700 -0.001 0.000 2.650 136 S HA 0.228 4.698 4.470 0.000 0.000 0.219 136 S C 1.488 176.087 174.600 -0.002 0.000 0.960 136 S CA -0.330 57.869 58.200 -0.001 0.000 0.925 136 S CB -0.471 62.731 63.200 0.003 0.000 0.775 136 S HN 0.603 nan 8.310 nan 0.000 0.525 137 G N 0.668 109.466 108.800 -0.003 0.000 2.909 137 G HA2 0.435 4.395 3.960 0.000 0.000 0.269 137 G HA3 0.435 4.395 3.960 0.000 0.000 0.269 137 G C 1.153 176.050 174.900 -0.006 0.000 0.726 137 G CA -0.113 44.985 45.100 -0.004 0.000 2.082 137 G HN 0.986 nan 8.290 nan 0.000 0.588 138 G N 0.860 109.657 108.800 -0.005 0.000 3.078 138 G HA2 -0.275 3.685 3.960 0.000 0.000 0.227 138 G HA3 -0.275 3.685 3.960 0.000 0.000 0.227 138 G C 0.820 175.712 174.900 -0.013 0.000 1.306 138 G CA 1.201 46.297 45.100 -0.007 0.000 0.841 138 G HN 1.790 nan 8.290 nan 0.000 0.530 139 T N -1.686 112.856 114.554 -0.020 0.000 2.887 139 T HA 0.917 5.267 4.350 0.000 0.000 0.288 139 T C -0.359 174.318 174.700 -0.039 0.000 1.021 139 T CA 0.581 62.659 62.100 -0.036 0.000 1.000 139 T CB 2.286 71.127 68.868 -0.045 0.000 1.034 139 T HN 1.964 nan 8.240 nan 0.000 0.467 140 A N 1.349 124.134 122.820 -0.059 0.000 2.413 140 A HA 0.965 5.285 4.320 0.000 0.000 0.307 140 A C -0.231 177.297 177.584 -0.094 0.000 1.087 140 A CA -0.877 51.126 52.037 -0.056 0.000 0.750 140 A CB 1.392 20.366 19.000 -0.042 0.000 1.296 140 A HN 1.533 nan 8.150 nan 0.000 0.423 141 A N 0.769 123.546 122.820 -0.071 0.000 2.337 141 A HA 0.882 5.202 4.320 0.000 0.000 0.331 141 A C -0.899 176.640 177.584 -0.075 0.000 1.137 141 A CA -0.433 51.550 52.037 -0.089 0.000 0.807 141 A CB 0.606 19.582 19.000 -0.040 0.000 1.250 141 A HN 1.878 nan 8.150 nan 0.000 0.468 142 L N -1.278 119.880 121.223 -0.108 0.000 2.671 142 L HA 1.032 5.372 4.340 0.000 0.000 0.259 142 L C -0.002 176.866 176.870 -0.003 0.000 1.021 142 L CA -0.145 54.674 54.840 -0.035 0.000 0.871 142 L CB 0.925 42.963 42.059 -0.036 0.000 1.472 142 L HN 1.377 nan 8.230 nan 0.000 0.410 143 G N -1.505 107.417 108.800 0.203 0.000 2.561 143 G HA2 0.587 4.547 3.960 0.000 0.000 0.310 143 G HA3 0.587 4.547 3.960 0.000 0.000 0.310 143 G C -2.007 173.183 174.900 0.483 0.000 1.292 143 G CA -0.406 44.953 45.100 0.431 0.000 0.811 143 G HN 0.780 nan 8.290 nan 0.000 0.482 144 c N -0.215 118.650 118.600 0.442 0.000 2.396 144 c HA 0.667 5.237 4.570 0.000 0.000 0.321 144 c C -0.404 173.801 174.090 0.193 0.000 1.233 144 c CA -0.525 55.934 56.329 0.216 0.000 1.440 144 c CB 0.470 42.987 42.510 0.012 0.000 2.110 144 c HN 0.751 nan 8.230 nan 0.000 0.473 145 L N 5.555 126.892 121.223 0.191 0.000 2.259 145 L HA 0.582 4.922 4.340 0.000 0.000 0.288 145 L C -0.378 176.618 176.870 0.209 0.000 1.051 145 L CA 0.295 55.266 54.840 0.219 0.000 0.824 145 L CB 0.860 43.083 42.059 0.273 0.000 1.206 145 L HN 0.525 nan 8.230 nan 0.000 0.429 146 V N 5.485 125.507 119.914 0.181 0.000 2.258 146 V HA 0.317 4.437 4.120 0.000 0.000 0.258 146 V C 0.633 176.912 176.094 0.308 0.000 1.121 146 V CA -0.594 61.799 62.300 0.155 0.000 0.942 146 V CB -0.227 31.642 31.823 0.076 0.000 1.170 146 V HN 0.701 nan 8.190 nan 0.000 0.487 147 K N 2.026 122.605 120.400 0.299 0.000 2.107 147 K HA 0.206 4.526 4.320 0.000 0.000 0.251 147 K C 0.051 176.805 176.600 0.258 0.000 1.012 147 K CA -0.562 55.907 56.287 0.302 0.000 0.920 147 K CB 0.433 33.164 32.500 0.386 0.000 1.033 147 K HN 0.676 nan 8.250 nan 0.000 0.478 148 D N 2.021 122.498 120.400 0.130 0.000 3.060 148 D HA -0.245 4.395 4.640 0.000 0.000 0.209 148 D C -1.013 175.341 176.300 0.091 0.000 1.232 148 D CA 1.249 55.280 54.000 0.052 0.000 0.841 148 D CB -1.162 39.684 40.800 0.076 0.000 0.863 148 D HN 0.401 nan 8.370 nan 0.000 0.389 149 Y N -1.028 119.308 120.300 0.060 0.000 2.545 149 Y HA 0.773 5.323 4.550 0.000 0.000 0.348 149 Y C -1.325 174.644 175.900 0.115 0.000 1.002 149 Y CA -1.932 56.148 58.100 -0.032 0.000 1.039 149 Y CB 1.574 39.863 38.460 -0.285 0.000 1.271 149 Y HN -0.012 nan 8.280 nan 0.000 0.467 150 F N 5.008 125.014 119.950 0.093 0.000 2.604 150 F HA 0.689 5.216 4.527 0.000 0.000 0.316 150 F C -2.843 173.163 175.800 0.342 0.000 1.136 150 F CA -2.221 55.907 58.000 0.214 0.000 0.989 150 F CB 2.534 41.596 39.000 0.104 0.000 1.258 150 F HN 0.440 nan 8.300 nan 0.000 0.451 151 P HA 0.295 nan 4.420 nan 0.000 0.333 151 P C -1.052 176.291 177.300 0.071 0.000 1.370 151 P CA 0.088 62.917 63.100 -0.452 0.000 0.851 151 P CB 1.441 32.827 31.700 -0.523 0.000 2.082 152 E N -0.592 119.560 120.200 -0.080 0.000 2.249 152 E HA 0.481 4.831 4.350 0.000 0.000 0.263 152 E C -1.925 174.687 176.600 0.019 0.000 0.950 152 E CA -1.546 54.837 56.400 -0.029 0.000 0.827 152 E CB 1.113 30.665 29.700 -0.245 0.000 1.220 152 E HN 0.422 nan 8.360 nan 0.000 0.411 153 P HA 0.346 nan 4.420 nan 0.000 0.309 153 P C -1.099 176.218 177.300 0.029 0.000 1.302 153 P CA -0.668 62.437 63.100 0.007 0.000 0.835 153 P CB 1.425 33.109 31.700 -0.027 0.000 1.324 154 V N 0.423 120.281 119.914 -0.093 0.000 2.465 154 V HA 0.201 4.321 4.120 0.000 0.000 0.263 154 V C -0.316 175.698 176.094 -0.134 0.000 0.981 154 V CA -0.307 61.881 62.300 -0.187 0.000 0.838 154 V CB 0.098 31.545 31.823 -0.627 0.000 1.068 154 V HN 0.697 nan 8.190 nan 0.000 0.458 155 T N 3.539 118.046 114.554 -0.079 0.000 2.906 155 T HA 0.263 4.613 4.350 0.000 0.000 0.329 155 T C -0.046 174.617 174.700 -0.063 0.000 1.091 155 T CA 0.123 62.191 62.100 -0.052 0.000 1.127 155 T CB 0.949 69.790 68.868 -0.045 0.000 1.035 155 T HN 0.588 nan 8.240 nan 0.000 0.547 156 V N 2.300 122.197 119.914 -0.030 0.000 2.509 156 V HA 0.384 4.504 4.120 0.000 0.000 0.289 156 V C -0.299 175.789 176.094 -0.011 0.000 1.026 156 V CA -0.827 61.442 62.300 -0.052 0.000 0.872 156 V CB 1.868 33.687 31.823 -0.008 0.000 1.017 156 V HN 1.028 nan 8.190 nan 0.000 0.436 157 S N 3.132 118.786 115.700 -0.076 0.000 2.537 157 S HA 0.683 5.153 4.470 0.000 0.000 0.301 157 S C -1.288 173.263 174.600 -0.082 0.000 1.092 157 S CA -0.575 57.627 58.200 0.004 0.000 1.048 157 S CB 1.519 64.718 63.200 -0.003 0.000 1.053 157 S HN 0.625 nan 8.310 nan 0.000 0.501 158 W N 1.887 123.201 121.300 0.023 0.000 2.361 158 W HA 0.424 5.084 4.660 0.000 0.000 0.314 158 W C -0.073 176.472 176.519 0.043 0.000 1.041 158 W CA -0.350 57.022 57.345 0.044 0.000 1.241 158 W CB 0.112 29.608 29.460 0.059 0.000 1.279 158 W HN 0.797 nan 8.180 nan 0.000 0.436 159 N N 2.036 120.843 118.700 0.178 0.000 2.780 159 N HA -0.240 4.500 4.740 0.000 0.000 0.247 159 N C 0.285 175.833 175.510 0.065 0.000 1.076 159 N CA 1.196 54.315 53.050 0.115 0.000 0.688 159 N CB -1.733 36.845 38.487 0.151 0.000 0.957 159 N HN 0.425 nan 8.380 nan 0.000 0.551 160 S N -2.483 113.233 115.700 0.027 0.000 3.225 160 S HA -0.170 4.300 4.470 0.000 0.000 0.308 160 S C 1.454 176.071 174.600 0.027 0.000 1.270 160 S CA 1.951 60.157 58.200 0.011 0.000 1.011 160 S CB -1.427 61.774 63.200 0.003 0.000 1.138 160 S HN 1.860 nan 8.310 nan 0.000 0.661 161 G N -0.936 107.898 108.800 0.057 0.000 2.163 161 G HA2 -0.003 3.957 3.960 0.000 0.000 0.213 161 G HA3 -0.003 3.957 3.960 0.000 0.000 0.213 161 G C 0.720 175.655 174.900 0.059 0.000 0.991 161 G CA 0.882 46.018 45.100 0.060 0.000 0.653 161 G HN 1.450 nan 8.290 nan 0.000 0.518 162 A N -0.497 122.363 122.820 0.068 0.000 1.872 162 A HA 0.503 4.823 4.320 0.000 0.000 0.214 162 A C 1.346 178.971 177.584 0.068 0.000 1.187 162 A CA 1.391 53.462 52.037 0.057 0.000 0.614 162 A CB 0.009 19.039 19.000 0.051 0.000 0.826 162 A HN 1.080 nan 8.150 nan 0.000 0.442 163 L N 1.924 123.213 121.223 0.109 0.000 2.255 163 L HA 0.329 4.669 4.340 0.000 0.000 0.289 163 L C -0.170 176.752 176.870 0.088 0.000 1.046 163 L CA 0.013 54.916 54.840 0.106 0.000 0.816 163 L CB 1.135 43.296 42.059 0.170 0.000 1.197 163 L HN 0.353 nan 8.230 nan 0.000 0.427 164 T N -1.364 113.211 114.554 0.035 0.000 3.533 164 T HA 0.264 4.614 4.350 0.000 0.000 0.275 164 T C -0.247 174.433 174.700 -0.034 0.000 1.000 164 T CA -0.433 61.675 62.100 0.013 0.000 1.015 164 T CB -0.071 68.807 68.868 0.018 0.000 1.153 164 T HN 0.484 nan 8.240 nan 0.000 0.504 165 S N -0.313 115.348 115.700 -0.065 0.000 2.736 165 S HA 0.683 5.153 4.470 0.000 0.000 0.285 165 S C 0.889 175.389 174.600 -0.167 0.000 1.163 165 S CA -0.290 57.851 58.200 -0.099 0.000 1.025 165 S CB 1.194 64.357 63.200 -0.062 0.000 1.030 165 S HN 1.208 nan 8.310 nan 0.000 0.486 166 G N 1.210 109.870 108.800 -0.233 0.000 2.175 166 G HA2 -0.235 3.725 3.960 0.000 0.000 0.244 166 G HA3 -0.235 3.725 3.960 0.000 0.000 0.244 166 G C 0.156 174.768 174.900 -0.480 0.000 0.982 166 G CA -0.061 44.844 45.100 -0.324 0.000 0.641 166 G HN 2.121 nan 8.290 nan 0.000 0.527 167 V N -0.970 118.701 119.914 -0.405 0.000 2.555 167 V HA 0.739 4.859 4.120 0.000 0.000 0.286 167 V C 0.060 175.943 176.094 -0.352 0.000 1.044 167 V CA -0.654 61.426 62.300 -0.367 0.000 1.026 167 V CB 0.707 32.412 31.823 -0.195 0.000 0.981 167 V HN 0.354 nan 8.190 nan 0.000 0.480 168 H N 2.456 121.487 119.070 -0.065 0.000 2.547 168 H HA 0.588 5.144 4.556 0.000 0.000 0.342 168 H C -0.248 175.101 175.328 0.036 0.000 1.048 168 H CA -0.490 55.490 56.048 -0.114 0.000 1.204 168 H CB 1.963 31.577 29.762 -0.247 0.000 1.493 168 H HN 0.783 nan 8.280 nan 0.000 0.511 169 T N 4.812 119.444 114.554 0.130 0.000 3.378 169 T HA 0.169 4.519 4.350 0.000 0.000 0.359 169 T C -0.025 174.773 174.700 0.163 0.000 1.815 169 T CA -0.630 61.593 62.100 0.204 0.000 1.509 169 T CB -0.676 68.289 68.868 0.161 0.000 1.049 169 T HN 0.274 nan 8.240 nan 0.000 0.705 170 F N 2.558 122.581 119.950 0.122 0.000 2.669 170 F HA 0.124 4.651 4.527 -0.000 0.000 0.344 170 F C -1.611 174.234 175.800 0.076 0.000 1.161 170 F CA -1.161 56.886 58.000 0.079 0.000 1.377 170 F CB -0.241 38.799 39.000 0.066 0.000 1.047 170 F HN 0.234 nan 8.300 nan 0.000 0.627 171 P HA 0.247 nan 4.420 nan 0.000 0.276 171 P C -1.105 176.299 177.300 0.173 0.000 1.235 171 P CA -0.282 62.916 63.100 0.162 0.000 0.772 171 P CB 0.767 32.541 31.700 0.123 0.000 0.871 172 A N 3.473 126.380 122.820 0.145 0.000 2.477 172 A HA 0.418 4.738 4.320 0.000 0.000 0.246 172 A C 0.267 177.944 177.584 0.155 0.000 1.078 172 A CA -0.154 51.980 52.037 0.161 0.000 0.770 172 A CB -0.174 18.923 19.000 0.161 0.000 1.011 172 A HN 0.490 nan 8.150 nan 0.000 0.494 173 V N 1.981 121.995 119.914 0.167 0.000 2.513 173 V HA 0.683 4.803 4.120 0.000 0.000 0.299 173 V C -0.160 176.036 176.094 0.169 0.000 1.035 173 V CA -1.152 61.243 62.300 0.159 0.000 0.889 173 V CB 1.201 33.078 31.823 0.090 0.000 0.988 173 V HN 0.868 nan 8.190 nan 0.000 0.440 174 L N 4.399 125.713 121.223 0.152 0.000 2.456 174 L HA 0.414 4.754 4.340 0.000 0.000 0.272 174 L C 0.349 177.180 176.870 -0.065 0.000 1.189 174 L CA 0.876 55.678 54.840 -0.063 0.000 0.846 174 L CB 0.543 42.560 42.059 -0.070 0.000 1.111 174 L HN 0.954 nan 8.230 nan 0.000 0.475 175 Q N 1.632 121.358 119.800 -0.124 0.000 2.333 175 Q HA 0.359 4.699 4.340 0.000 0.000 0.266 175 Q C 1.057 177.010 176.000 -0.078 0.000 1.053 175 Q CA -0.544 55.214 55.803 -0.075 0.000 0.890 175 Q CB 1.469 30.166 28.738 -0.068 0.000 1.337 175 Q HN 0.713 nan 8.270 nan 0.000 0.474 176 S N 0.227 115.895 115.700 -0.054 0.000 2.440 176 S HA -0.170 4.300 4.470 0.000 0.000 0.238 176 S C 1.725 176.289 174.600 -0.061 0.000 1.010 176 S CA 1.500 59.671 58.200 -0.048 0.000 0.972 176 S CB -0.244 62.935 63.200 -0.035 0.000 0.774 176 S HN 0.709 nan 8.310 nan 0.000 0.501 177 S N 0.438 116.095 115.700 -0.073 0.000 2.496 177 S HA 0.306 4.776 4.470 0.000 0.000 0.224 177 S C 1.708 176.240 174.600 -0.114 0.000 0.996 177 S CA 0.748 58.900 58.200 -0.081 0.000 0.927 177 S CB -0.291 62.867 63.200 -0.069 0.000 0.774 177 S HN 0.768 nan 8.310 nan 0.000 0.524 178 G N 0.690 109.405 108.800 -0.143 0.000 2.199 178 G HA2 -0.225 3.735 3.960 0.000 0.000 0.254 178 G HA3 -0.225 3.735 3.960 0.000 0.000 0.254 178 G C -0.065 174.697 174.900 -0.230 0.000 0.982 178 G CA 0.350 45.341 45.100 -0.181 0.000 0.632 178 G HN 0.539 nan 8.290 nan 0.000 0.529 179 L N 0.467 121.566 121.223 -0.207 0.000 2.325 179 L HA 0.626 4.966 4.340 0.000 0.000 0.279 179 L C 0.700 177.366 176.870 -0.340 0.000 1.054 179 L CA -1.364 53.361 54.840 -0.190 0.000 0.804 179 L CB 0.781 42.786 42.059 -0.090 0.000 1.200 179 L HN 0.131 nan 8.230 nan 0.000 0.436 180 Y N 0.773 120.863 120.300 -0.351 0.000 2.334 180 Y HA 0.350 4.900 4.550 0.000 0.000 0.325 180 Y C 0.624 176.193 175.900 -0.552 0.000 1.308 180 Y CA -0.145 57.650 58.100 -0.508 0.000 1.389 180 Y CB 1.365 39.370 38.460 -0.757 0.000 1.328 180 Y HN 0.427 nan 8.280 nan 0.000 0.532 181 S N 1.755 117.409 115.700 -0.076 0.000 2.614 181 S HA 0.617 5.087 4.470 0.000 0.000 0.288 181 S C -1.459 173.256 174.600 0.192 0.000 1.137 181 S CA -0.617 57.624 58.200 0.067 0.000 0.992 181 S CB 0.503 63.739 63.200 0.061 0.000 1.026 181 S HN 0.617 nan 8.310 nan 0.000 0.486 182 L N 3.609 125.033 121.223 0.335 0.000 2.260 182 L HA 0.946 5.286 4.340 0.000 0.000 0.265 182 L C -0.649 176.356 176.870 0.225 0.000 1.015 182 L CA -0.212 54.804 54.840 0.294 0.000 0.826 182 L CB 2.168 44.429 42.059 0.335 0.000 1.373 182 L HN 0.660 nan 8.230 nan 0.000 0.450 183 S N 0.517 116.353 115.700 0.228 0.000 2.582 183 S HA 0.463 4.933 4.470 0.000 0.000 0.287 183 S C -1.671 173.135 174.600 0.343 0.000 1.146 183 S CA -0.460 57.868 58.200 0.214 0.000 0.941 183 S CB 1.228 64.474 63.200 0.077 0.000 1.115 183 S HN 0.688 nan 8.310 nan 0.000 0.458 184 S N 3.277 119.196 115.700 0.366 0.000 2.473 184 S HA 0.821 5.291 4.470 0.000 0.000 0.307 184 S C -1.166 173.733 174.600 0.499 0.000 1.094 184 S CA -0.378 58.115 58.200 0.488 0.000 1.070 184 S CB 1.155 64.673 63.200 0.530 0.000 1.019 184 S HN 0.644 nan 8.310 nan 0.000 0.480 185 V N 4.963 125.115 119.914 0.398 0.000 2.531 185 V HA 0.602 4.722 4.120 0.000 0.000 0.301 185 V C -0.615 175.420 176.094 -0.098 0.000 1.034 185 V CA -0.673 61.737 62.300 0.183 0.000 0.865 185 V CB 1.840 33.836 31.823 0.288 0.000 0.995 185 V HN 0.652 nan 8.190 nan 0.000 0.424 186 V N 5.737 125.379 119.914 -0.454 0.000 2.407 186 V HA 0.569 4.689 4.120 0.000 0.000 0.291 186 V C 0.299 176.138 176.094 -0.424 0.000 1.018 186 V CA -0.196 61.757 62.300 -0.578 0.000 0.842 186 V CB 2.302 33.516 31.823 -1.016 0.000 0.996 186 V HN 1.042 nan 8.190 nan 0.000 0.426 187 T N 4.059 118.448 114.554 -0.275 0.000 2.851 187 T HA 0.621 4.971 4.350 0.000 0.000 0.298 187 T C -0.429 174.123 174.700 -0.248 0.000 0.977 187 T CA -0.470 61.508 62.100 -0.203 0.000 1.126 187 T CB 1.431 70.237 68.868 -0.103 0.000 0.916 187 T HN 0.931 nan 8.240 nan 0.000 0.529 188 V N 4.328 124.092 119.914 -0.249 0.000 2.852 188 V HA 0.426 4.546 4.120 0.000 0.000 0.300 188 V C -2.650 173.357 176.094 -0.146 0.000 1.205 188 V CA -2.363 59.791 62.300 -0.244 0.000 0.940 188 V CB 2.428 33.951 31.823 -0.501 0.000 1.047 188 V HN 0.829 nan 8.190 nan 0.000 0.429 189 P HA -0.081 nan 4.420 nan 0.000 0.251 189 P C 1.099 178.399 177.300 -0.001 0.000 1.116 189 P CA 0.857 63.947 63.100 -0.017 0.000 0.776 189 P CB 0.288 31.997 31.700 0.014 0.000 0.701 190 S N 2.238 117.933 115.700 -0.008 0.000 2.400 190 S HA -0.244 4.226 4.470 0.000 0.000 0.234 190 S C 2.006 176.621 174.600 0.024 0.000 1.049 190 S CA 1.969 60.171 58.200 0.003 0.000 1.039 190 S CB -0.533 62.668 63.200 0.001 0.000 0.856 190 S HN 0.665 nan 8.310 nan 0.000 0.465 191 S N 1.894 117.610 115.700 0.027 0.000 2.335 191 S HA -0.163 4.307 4.470 0.000 0.000 0.216 191 S C 2.205 176.839 174.600 0.058 0.000 1.032 191 S CA 1.962 60.183 58.200 0.035 0.000 1.000 191 S CB -0.832 62.384 63.200 0.027 0.000 0.928 191 S HN 0.713 nan 8.310 nan 0.000 0.434 192 S N 1.225 116.972 115.700 0.077 0.000 2.444 192 S HA -0.124 4.346 4.470 0.000 0.000 0.244 192 S C 0.811 175.521 174.600 0.183 0.000 1.025 192 S CA 0.804 59.080 58.200 0.127 0.000 0.995 192 S CB -1.057 62.256 63.200 0.189 0.000 0.781 192 S HN 0.394 nan 8.310 nan 0.000 0.496 193 L N 2.497 123.823 121.223 0.170 0.000 2.450 193 L HA 0.413 4.753 4.340 0.000 0.000 0.256 193 L C 1.459 178.398 176.870 0.115 0.000 1.374 193 L CA 0.907 55.859 54.840 0.187 0.000 1.210 193 L CB -0.677 41.450 42.059 0.112 0.000 1.394 193 L HN 0.564 nan 8.230 nan 0.000 0.438 194 G N -0.762 108.095 108.800 0.096 0.000 3.675 194 G HA2 -0.233 3.727 3.960 0.000 0.000 0.206 194 G HA3 -0.233 3.727 3.960 0.000 0.000 0.206 194 G C 1.018 175.931 174.900 0.023 0.000 1.086 194 G CA 0.082 45.211 45.100 0.049 0.000 0.894 194 G HN 0.251 nan 8.290 nan 0.000 0.412 195 T N 1.420 115.993 114.554 0.033 0.000 3.007 195 T HA 0.230 4.580 4.350 0.000 0.000 0.270 195 T C 0.811 175.501 174.700 -0.018 0.000 1.107 195 T CA 1.591 63.700 62.100 0.015 0.000 1.118 195 T CB -0.011 68.875 68.868 0.030 0.000 0.889 195 T HN 0.521 nan 8.240 nan 0.000 0.506 196 Q N -0.542 119.229 119.800 -0.048 0.000 2.482 196 Q HA 0.377 4.717 4.340 0.000 0.000 0.286 196 Q C -1.436 174.344 176.000 -0.367 0.000 1.007 196 Q CA -0.559 55.125 55.803 -0.198 0.000 0.801 196 Q CB 2.273 30.867 28.738 -0.239 0.000 1.455 196 Q HN 0.005 nan 8.270 nan 0.000 0.398 197 T N 1.404 115.684 114.554 -0.457 0.000 2.794 197 T HA 0.559 4.909 4.350 0.000 0.000 0.280 197 T C -1.373 172.987 174.700 -0.566 0.000 0.987 197 T CA -0.304 61.565 62.100 -0.385 0.000 0.993 197 T CB 0.220 68.997 68.868 -0.152 0.000 0.939 197 T HN 0.223 nan 8.240 nan 0.000 0.449 198 Y N 2.527 122.899 120.300 0.121 0.000 2.352 198 Y HA 0.677 5.227 4.550 -0.000 0.000 0.339 198 Y C 0.203 176.239 175.900 0.227 0.000 0.992 198 Y CA -1.228 57.002 58.100 0.216 0.000 1.100 198 Y CB 1.081 39.690 38.460 0.248 0.000 1.192 198 Y HN 0.432 nan 8.280 nan 0.000 0.458 199 I N 3.682 124.457 120.570 0.341 0.000 2.534 199 I HA 0.351 4.521 4.170 0.000 0.000 0.288 199 I C -0.779 175.246 176.117 -0.153 0.000 1.077 199 I CA -0.869 60.484 61.300 0.089 0.000 1.051 199 I CB 1.546 39.559 38.000 0.022 0.000 1.234 199 I HN 0.728 nan 8.210 nan 0.000 0.425 200 c N 3.216 121.489 118.600 -0.546 0.000 2.370 200 c HA 0.597 5.167 4.570 0.000 0.000 0.354 200 c C -0.181 173.597 174.090 -0.520 0.000 1.218 200 c CA -0.602 55.104 56.329 -1.038 0.000 2.154 200 c CB 0.371 41.955 42.510 -1.544 0.000 2.391 200 c HN 0.864 nan 8.230 nan 0.000 0.540 201 N N 1.968 120.393 118.700 -0.458 0.000 2.696 201 N HA 0.477 5.217 4.740 0.000 0.000 0.246 201 N C -0.833 174.544 175.510 -0.221 0.000 1.057 201 N CA -0.441 52.456 53.050 -0.255 0.000 0.867 201 N CB 1.620 40.008 38.487 -0.165 0.000 1.141 201 N HN 0.608 nan 8.380 nan 0.000 0.517 202 V N 1.889 121.683 119.914 -0.200 0.000 2.785 202 V HA 0.312 4.432 4.120 0.000 0.000 0.300 202 V C 0.368 176.388 176.094 -0.122 0.000 1.062 202 V CA -0.463 61.740 62.300 -0.162 0.000 1.029 202 V CB 1.403 33.130 31.823 -0.160 0.000 1.024 202 V HN 0.776 nan 8.190 nan 0.000 0.477 203 N N 1.744 120.379 118.700 -0.108 0.000 2.839 203 N HA 0.073 4.813 4.740 0.000 0.000 0.230 203 N C -0.938 174.532 175.510 -0.067 0.000 1.388 203 N CA -0.486 52.515 53.050 -0.081 0.000 0.747 203 N CB 0.465 38.905 38.487 -0.078 0.000 1.411 203 N HN 0.967 nan 8.380 nan 0.000 0.556 204 H N 2.943 121.917 119.070 -0.160 0.000 2.668 204 H HA 0.154 4.710 4.556 -0.000 0.000 0.303 204 H C 0.404 175.683 175.328 -0.082 0.000 1.074 204 H CA 0.261 56.211 56.048 -0.163 0.000 1.406 204 H CB 1.385 31.035 29.762 -0.185 0.000 1.442 204 H HN 0.461 nan 8.280 nan 0.000 0.482 205 K N 4.481 124.629 120.400 -0.420 0.000 2.076 205 K HA 0.007 4.327 4.320 0.000 0.000 0.204 205 K C -1.004 175.390 176.600 -0.342 0.000 1.051 205 K CA 0.651 56.752 56.287 -0.310 0.000 0.949 205 K CB -0.485 31.905 32.500 -0.183 0.000 0.726 205 K HN 0.489 nan 8.250 nan 0.000 0.443 206 P HA -0.216 nan 4.420 nan 0.000 0.213 206 P C 1.363 178.585 177.300 -0.130 0.000 1.170 206 P CA 1.921 64.874 63.100 -0.245 0.000 0.902 206 P CB -0.026 31.569 31.700 -0.175 0.000 0.789 207 S N -2.421 113.208 115.700 -0.119 0.000 2.474 207 S HA -0.103 4.367 4.470 0.000 0.000 0.235 207 S C 0.829 175.436 174.600 0.011 0.000 0.997 207 S CA 0.916 59.161 58.200 0.075 0.000 0.949 207 S CB -1.200 62.167 63.200 0.279 0.000 0.766 207 S HN 0.043 nan 8.310 nan 0.000 0.517 208 N N 0.920 119.577 118.700 -0.070 0.000 2.816 208 N HA -0.111 4.629 4.740 0.000 0.000 0.247 208 N C -1.095 174.399 175.510 -0.027 0.000 1.100 208 N CA 1.052 54.068 53.050 -0.056 0.000 0.687 208 N CB -1.981 36.486 38.487 -0.032 0.000 1.003 208 N HN 0.575 nan 8.380 nan 0.000 0.554 209 T N 0.651 115.195 114.554 -0.016 0.000 2.875 209 T HA 0.476 4.826 4.350 0.000 0.000 0.284 209 T C 0.722 175.404 174.700 -0.030 0.000 0.995 209 T CA -0.301 61.800 62.100 0.002 0.000 1.060 209 T CB 2.107 71.007 68.868 0.054 0.000 0.967 209 T HN 0.204 nan 8.240 nan 0.000 0.476 210 K N 2.613 122.989 120.400 -0.040 0.000 3.218 210 K HA 0.347 4.667 4.320 0.000 0.000 0.187 210 K C -1.017 175.545 176.600 -0.063 0.000 1.186 210 K CA -0.167 56.087 56.287 -0.056 0.000 0.827 210 K CB 0.446 32.915 32.500 -0.051 0.000 1.083 210 K HN 0.399 nan 8.250 nan 0.000 0.583 211 V N 0.942 120.810 119.914 -0.077 0.000 2.953 211 V HA 0.232 4.352 4.120 0.000 0.000 0.304 211 V C 0.152 176.182 176.094 -0.107 0.000 1.073 211 V CA -0.177 62.071 62.300 -0.088 0.000 1.064 211 V CB 1.413 33.175 31.823 -0.103 0.000 1.047 211 V HN 0.448 nan 8.190 nan 0.000 0.478 212 D N 1.345 121.685 120.400 -0.100 0.000 2.861 212 D HA 0.237 4.877 4.640 0.000 0.000 0.357 212 D C -0.029 176.208 176.300 -0.106 0.000 1.250 212 D CA -0.493 53.441 54.000 -0.110 0.000 0.802 212 D CB 0.535 41.287 40.800 -0.080 0.000 1.141 212 D HN 0.455 nan 8.370 nan 0.000 0.489 213 K N 1.219 121.544 120.400 -0.126 0.000 2.485 213 K HA 0.054 4.374 4.320 0.000 0.000 0.277 213 K C 0.041 176.594 176.600 -0.079 0.000 0.990 213 K CA -0.119 56.111 56.287 -0.094 0.000 0.994 213 K CB 0.600 33.039 32.500 -0.102 0.000 0.906 213 K HN -0.062 nan 8.250 nan 0.000 0.488 214 K N 3.767 124.157 120.400 -0.017 0.000 2.339 214 K HA 0.339 4.659 4.320 0.000 0.000 0.264 214 K C -1.259 175.395 176.600 0.090 0.000 0.986 214 K CA -0.885 55.423 56.287 0.036 0.000 0.866 214 K CB 1.198 33.718 32.500 0.032 0.000 1.103 214 K HN 0.393 nan 8.250 nan 0.000 0.441 215 V N 2.225 122.241 119.914 0.171 0.000 2.407 215 V HA 0.608 4.728 4.120 0.000 0.000 0.278 215 V C -0.816 175.406 176.094 0.214 0.000 1.037 215 V CA -0.165 62.256 62.300 0.201 0.000 0.900 215 V CB 0.824 32.809 31.823 0.271 0.000 0.983 215 V HN 0.999 nan 8.190 nan 0.000 0.459 216 E N 4.235 124.527 120.200 0.154 0.000 2.408 216 E HA 0.640 4.990 4.350 0.000 0.000 0.275 216 E C -3.137 173.526 176.600 0.106 0.000 0.935 216 E CA -2.567 53.918 56.400 0.141 0.000 0.775 216 E CB 1.636 31.403 29.700 0.112 0.000 1.277 216 E HN 0.438 nan 8.360 nan 0.000 0.455 217 P HA -0.152 nan 4.420 nan 0.000 0.266 217 P C -0.806 176.529 177.300 0.058 0.000 1.162 217 P CA 0.415 63.556 63.100 0.069 0.000 0.758 217 P CB 0.311 32.049 31.700 0.062 0.000 0.774 218 K N 2.285 122.715 120.400 0.049 0.000 2.185 218 K HA 0.231 4.551 4.320 0.000 0.000 0.271 218 K C 0.113 176.733 176.600 0.035 0.000 1.013 218 K CA -0.183 56.130 56.287 0.043 0.000 0.943 218 K CB 0.231 32.755 32.500 0.039 0.000 0.998 218 K HN 0.356 nan 8.250 nan 0.000 0.468 219 S N 3.125 118.845 115.700 0.032 0.000 3.456 219 S HA 0.143 4.613 4.470 0.000 0.000 0.229 219 S C 0.424 175.037 174.600 0.022 0.000 1.416 219 S CA -0.279 57.937 58.200 0.026 0.000 1.197 219 S CB -1.709 61.507 63.200 0.026 0.000 1.201 219 S HN 0.814 nan 8.310 nan 0.000 0.479 220 C N 0.000 119.313 119.300 0.021 0.000 2.653 220 C HA 0.000 4.460 4.460 0.000 0.000 0.325 220 C CA 0.000 59.028 59.018 0.017 0.000 1.963 220 C CB 0.000 27.749 27.740 0.014 0.000 2.134 220 C HN 0.000 nan 8.230 nan 0.000 0.568