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 2g5b_1_F DATA FIRST_RESID 1 DATA SEQUENCE EVNLVESGGG LVQPGGSLRL ScATSGFTFI DNYMSWVRQP PGKALEWLGF DATA SEQUENCE IGYTTEYGPS VKGRFTISRD DSQSILYLQM NLRTEDSATY YcVRDNGSDV DATA SEQUENCE WGAGTTVTVS SAKTTPPSVY PLAPXXXXXX NSMVTLGcLV KGYFPEPVTV DATA SEQUENCE TWNSGSLSSG VHTFPAVLQS DLYTLSSSVT VPSSTWPSET VTcNVAHPAS DATA SEQUENCE STKVDKKIVP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.635 176.600 0.059 0.000 1.382 1 E CA 0.000 56.423 56.400 0.039 0.000 0.976 1 E CB 0.000 29.720 29.700 0.033 0.000 0.812 2 V N 4.149 124.084 119.914 0.035 0.000 2.530 2 V HA 0.317 4.437 4.120 -0.000 0.000 0.282 2 V C 0.098 176.214 176.094 0.037 0.000 1.048 2 V CA -0.020 62.301 62.300 0.035 0.000 0.997 2 V CB 0.958 32.690 31.823 -0.152 0.000 0.987 2 V HN 0.590 nan 8.190 nan 0.000 0.477 3 N N 4.651 123.413 118.700 0.104 0.000 2.314 3 N HA 0.693 5.433 4.740 -0.000 0.000 0.294 3 N C -1.474 174.103 175.510 0.112 0.000 1.029 3 N CA -0.747 52.355 53.050 0.087 0.000 0.845 3 N CB 2.115 40.649 38.487 0.078 0.000 1.321 3 N HN 0.477 nan 8.380 nan 0.000 0.481 4 L N 2.474 123.743 121.223 0.077 0.000 2.406 4 L HA 0.571 4.911 4.340 -0.000 0.000 0.272 4 L C -1.091 175.819 176.870 0.067 0.000 0.980 4 L CA -0.884 53.999 54.840 0.071 0.000 0.831 4 L CB 2.037 44.116 42.059 0.034 0.000 1.253 4 L HN 0.200 nan 8.230 nan 0.000 0.406 5 V N 2.374 122.320 119.914 0.054 0.000 2.443 5 V HA 0.320 4.440 4.120 -0.000 0.000 0.293 5 V C -0.327 175.808 176.094 0.069 0.000 1.021 5 V CA -0.684 61.652 62.300 0.061 0.000 0.848 5 V CB 1.921 33.771 31.823 0.044 0.000 0.998 5 V HN 0.669 nan 8.190 nan 0.000 0.424 6 E N 2.258 122.521 120.200 0.106 0.000 2.319 6 E HA 0.753 5.103 4.350 -0.000 0.000 0.268 6 E C -0.323 176.345 176.600 0.113 0.000 1.050 6 E CA -0.093 56.403 56.400 0.160 0.000 0.878 6 E CB 1.369 31.217 29.700 0.247 0.000 1.066 6 E HN 0.673 nan 8.360 nan 0.000 0.406 7 S N -0.256 115.513 115.700 0.115 0.000 2.625 7 S HA 0.684 5.154 4.470 -0.000 0.000 0.271 7 S C 0.450 175.072 174.600 0.036 0.000 1.161 7 S CA -0.399 57.836 58.200 0.058 0.000 0.820 7 S CB 1.803 65.030 63.200 0.045 0.000 1.137 7 S HN 0.806 nan 8.310 nan 0.000 0.470 8 G N 0.175 108.973 108.800 -0.004 0.000 2.234 8 G HA2 -0.129 3.831 3.960 -0.000 0.000 0.235 8 G HA3 -0.129 3.831 3.960 -0.000 0.000 0.235 8 G C 0.423 175.271 174.900 -0.087 0.000 0.997 8 G CA -0.109 44.967 45.100 -0.041 0.000 0.623 8 G HN 1.218 nan 8.290 nan 0.000 0.514 9 G N 0.276 109.026 108.800 -0.084 0.000 2.406 9 G HA2 0.704 4.664 3.960 -0.000 0.000 0.251 9 G HA3 0.704 4.664 3.960 -0.000 0.000 0.251 9 G C 0.476 175.325 174.900 -0.084 0.000 1.271 9 G CA 0.851 45.882 45.100 -0.115 0.000 0.859 9 G HN 1.534 nan 8.290 nan 0.000 0.540 10 G N 0.281 109.028 108.800 -0.089 0.000 2.494 10 G HA2 0.483 4.443 3.960 -0.000 0.000 0.308 10 G HA3 0.483 4.443 3.960 -0.000 0.000 0.308 10 G C -1.486 173.385 174.900 -0.048 0.000 1.263 10 G CA -0.816 44.244 45.100 -0.066 0.000 0.840 10 G HN 0.951 nan 8.290 nan 0.000 0.479 11 L N 0.707 121.916 121.223 -0.024 0.000 2.331 11 L HA 0.779 5.119 4.340 -0.000 0.000 0.278 11 L C -0.073 176.809 176.870 0.019 0.000 1.106 11 L CA -0.460 54.394 54.840 0.022 0.000 0.824 11 L CB 1.228 43.332 42.059 0.075 0.000 1.142 11 L HN 0.831 nan 8.230 nan 0.000 0.443 12 V N 5.342 125.274 119.914 0.030 0.000 3.012 12 V HA 0.438 4.558 4.120 -0.000 0.000 0.307 12 V C -0.688 175.427 176.094 0.035 0.000 1.166 12 V CA -0.614 61.692 62.300 0.011 0.000 0.974 12 V CB 2.295 34.099 31.823 -0.031 0.000 1.040 12 V HN 0.907 nan 8.190 nan 0.000 0.428 13 Q N 5.049 124.864 119.800 0.025 0.000 2.340 13 Q HA 0.370 4.710 4.340 -0.000 0.000 0.249 13 Q C -2.408 173.607 176.000 0.024 0.000 0.957 13 Q CA -1.541 54.279 55.803 0.030 0.000 0.882 13 Q CB 0.973 29.722 28.738 0.018 0.000 1.235 13 Q HN 0.553 nan 8.270 nan 0.000 0.439 14 P HA -0.113 nan 4.420 nan 0.000 0.265 14 P C 0.463 177.773 177.300 0.017 0.000 1.187 14 P CA 1.248 64.365 63.100 0.029 0.000 0.766 14 P CB 0.346 32.062 31.700 0.027 0.000 0.820 15 G N 1.488 110.299 108.800 0.018 0.000 2.234 15 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.260 15 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.260 15 G C 0.691 175.590 174.900 -0.001 0.000 0.987 15 G CA 0.025 45.130 45.100 0.009 0.000 0.625 15 G HN 0.896 nan 8.290 nan 0.000 0.532 16 G N -0.441 108.355 108.800 -0.006 0.000 2.588 16 G HA2 0.592 4.552 3.960 -0.000 0.000 0.281 16 G HA3 0.592 4.552 3.960 -0.000 0.000 0.281 16 G C 0.112 174.986 174.900 -0.043 0.000 1.236 16 G CA 0.764 45.851 45.100 -0.023 0.000 0.969 16 G HN 0.822 nan 8.290 nan 0.000 0.504 17 S N -1.644 114.016 115.700 -0.066 0.000 2.689 17 S HA 0.771 5.241 4.470 -0.000 0.000 0.306 17 S C -1.125 173.392 174.600 -0.138 0.000 1.104 17 S CA -0.369 57.767 58.200 -0.107 0.000 0.973 17 S CB 1.714 64.854 63.200 -0.101 0.000 1.121 17 S HN 0.556 nan 8.310 nan 0.000 0.523 18 L N 1.437 122.540 121.223 -0.201 0.000 2.643 18 L HA 0.496 4.836 4.340 -0.000 0.000 0.256 18 L C -1.216 175.487 176.870 -0.279 0.000 0.931 18 L CA -0.200 54.507 54.840 -0.223 0.000 0.895 18 L CB 1.881 43.790 42.059 -0.250 0.000 1.430 18 L HN 0.697 nan 8.230 nan 0.000 0.419 19 R N 4.344 124.711 120.500 -0.221 0.000 2.393 19 R HA 0.786 5.126 4.340 -0.000 0.000 0.315 19 R C -1.677 174.525 176.300 -0.163 0.000 0.952 19 R CA -0.594 55.381 56.100 -0.208 0.000 0.842 19 R CB 1.037 31.247 30.300 -0.150 0.000 1.163 19 R HN 0.707 nan 8.270 nan 0.000 0.450 20 L N 2.858 123.947 121.223 -0.223 0.000 2.344 20 L HA 0.537 4.877 4.340 -0.000 0.000 0.272 20 L C 0.007 176.947 176.870 0.117 0.000 1.035 20 L CA -0.787 53.967 54.840 -0.144 0.000 0.807 20 L CB 1.944 43.764 42.059 -0.398 0.000 1.237 20 L HN 0.747 nan 8.230 nan 0.000 0.442 21 S N 0.097 115.928 115.700 0.218 0.000 2.599 21 S HA 0.617 5.087 4.470 -0.000 0.000 0.294 21 S C -0.938 173.801 174.600 0.232 0.000 1.094 21 S CA -0.825 57.508 58.200 0.221 0.000 0.931 21 S CB 1.996 65.299 63.200 0.172 0.000 1.093 21 S HN 0.712 nan 8.310 nan 0.000 0.488 22 c N 2.472 121.112 118.600 0.067 0.000 2.660 22 c HA 0.790 5.360 4.570 -0.000 0.000 0.336 22 c C 0.342 174.368 174.090 -0.105 0.000 1.058 22 c CA -0.118 56.219 56.329 0.014 0.000 1.368 22 c CB -0.678 41.776 42.510 -0.093 0.000 1.884 22 c HN 1.211 nan 8.230 nan 0.000 0.454 23 A N 4.721 127.494 122.820 -0.077 0.000 2.354 23 A HA 0.794 5.114 4.320 -0.000 0.000 0.269 23 A C 0.493 178.036 177.584 -0.069 0.000 1.109 23 A CA 0.393 52.358 52.037 -0.119 0.000 0.800 23 A CB 0.491 19.448 19.000 -0.071 0.000 1.045 23 A HN 1.378 nan 8.150 nan 0.000 0.489 24 T N -1.121 113.362 114.554 -0.117 0.000 2.901 24 T HA 0.832 5.182 4.350 -0.000 0.000 0.293 24 T C -0.492 174.212 174.700 0.007 0.000 1.084 24 T CA 0.027 62.154 62.100 0.044 0.000 1.008 24 T CB 1.532 70.512 68.868 0.187 0.000 1.170 24 T HN 1.982 nan 8.240 nan 0.000 0.509 25 S N -0.829 114.965 115.700 0.155 0.000 2.552 25 S HA 0.692 5.162 4.470 -0.000 0.000 0.272 25 S C 0.583 175.323 174.600 0.234 0.000 1.150 25 S CA -0.073 58.181 58.200 0.090 0.000 0.849 25 S CB 0.965 64.192 63.200 0.045 0.000 1.113 25 S HN 2.557 nan 8.310 nan 0.000 0.458 26 G N 0.366 109.267 108.800 0.169 0.000 2.176 26 G HA2 0.015 3.975 3.960 -0.000 0.000 0.232 26 G HA3 0.015 3.975 3.960 -0.000 0.000 0.232 26 G C -0.245 174.858 174.900 0.339 0.000 0.986 26 G CA 0.519 45.749 45.100 0.217 0.000 0.643 26 G HN 2.099 nan 8.290 nan 0.000 0.522 27 F N -1.686 118.289 119.950 0.042 0.000 2.713 27 F HA 0.743 5.270 4.527 -0.000 0.000 0.311 27 F C -0.328 175.518 175.800 0.077 0.000 1.141 27 F CA -1.173 56.857 58.000 0.049 0.000 0.939 27 F CB 0.584 39.611 39.000 0.045 0.000 1.325 27 F HN -0.004 nan 8.300 nan 0.000 0.453 28 T N 3.506 118.046 114.554 -0.023 0.000 2.855 28 T HA 0.126 4.476 4.350 -0.000 0.000 0.290 28 T C 0.758 175.365 174.700 -0.155 0.000 0.941 28 T CA 0.057 62.096 62.100 -0.101 0.000 1.030 28 T CB -0.467 68.406 68.868 0.007 0.000 0.935 28 T HN 0.574 nan 8.240 nan 0.000 0.564 29 F N 4.482 124.102 119.950 -0.550 0.000 2.065 29 F HA -0.205 4.322 4.527 -0.000 0.000 0.298 29 F C 2.056 177.798 175.800 -0.097 0.000 1.112 29 F CA 1.643 59.392 58.000 -0.420 0.000 1.212 29 F CB -0.403 38.369 39.000 -0.380 0.000 0.975 29 F HN 0.673 nan 8.300 nan 0.000 0.476 30 I N -1.671 118.940 120.570 0.068 0.000 2.300 30 I HA -0.303 3.867 4.170 -0.000 0.000 0.252 30 I C 1.509 177.611 176.117 -0.025 0.000 1.119 30 I CA 1.872 63.194 61.300 0.037 0.000 1.384 30 I CB -1.001 37.041 38.000 0.069 0.000 1.062 30 I HN 0.066 nan 8.210 nan 0.000 0.426 31 D N 1.028 121.419 120.400 -0.015 0.000 2.312 31 D HA 0.021 4.661 4.640 -0.000 0.000 0.211 31 D C 0.631 176.936 176.300 0.008 0.000 0.964 31 D CA 0.627 54.628 54.000 0.002 0.000 0.877 31 D CB -0.213 40.603 40.800 0.026 0.000 0.924 31 D HN 0.518 nan 8.370 nan 0.000 0.515 32 N N 0.011 118.691 118.700 -0.033 0.000 2.472 32 N HA 0.145 4.885 4.740 -0.000 0.000 0.289 32 N C -0.695 174.800 175.510 -0.024 0.000 1.156 32 N CA -0.412 52.633 53.050 -0.009 0.000 0.940 32 N CB 1.134 39.642 38.487 0.036 0.000 1.200 32 N HN -0.102 nan 8.380 nan 0.000 0.511 33 Y N 0.773 120.941 120.300 -0.219 0.000 2.310 33 Y HA 0.378 4.928 4.550 -0.000 0.000 0.326 33 Y C 0.468 176.239 175.900 -0.215 0.000 1.151 33 Y CA -0.207 57.742 58.100 -0.251 0.000 1.195 33 Y CB 0.909 39.138 38.460 -0.385 0.000 1.210 33 Y HN 0.197 nan 8.280 nan 0.000 0.483 34 M N 1.795 121.370 119.600 -0.040 0.000 2.530 34 M HA 0.442 4.922 4.480 -0.000 0.000 0.307 34 M C -0.645 175.694 176.300 0.066 0.000 1.161 34 M CA -0.679 54.586 55.300 -0.057 0.000 0.903 34 M CB 2.087 34.613 32.600 -0.123 0.000 1.711 34 M HN 0.482 nan 8.290 nan 0.000 0.451 35 S N 0.564 116.271 115.700 0.010 0.000 2.634 35 S HA 0.754 5.224 4.470 -0.000 0.000 0.296 35 S C -1.812 172.763 174.600 -0.041 0.000 1.104 35 S CA -0.562 57.748 58.200 0.184 0.000 0.920 35 S CB 1.679 65.112 63.200 0.388 0.000 1.111 35 S HN 0.608 nan 8.310 nan 0.000 0.493 36 W N 0.965 122.336 121.300 0.119 0.000 2.702 36 W HA 0.716 5.376 4.660 -0.000 0.000 0.331 36 W C -1.010 175.563 176.519 0.090 0.000 1.049 36 W CA -0.442 56.972 57.345 0.115 0.000 1.230 36 W CB 1.472 31.021 29.460 0.149 0.000 1.408 36 W HN 0.326 nan 8.180 nan 0.000 0.492 37 V N 3.362 123.531 119.914 0.425 0.000 2.925 37 V HA 0.656 4.776 4.120 -0.000 0.000 0.311 37 V C -0.417 175.903 176.094 0.376 0.000 1.104 37 V CA -1.290 61.228 62.300 0.363 0.000 0.954 37 V CB 2.169 34.212 31.823 0.368 0.000 1.022 37 V HN 0.616 nan 8.190 nan 0.000 0.427 38 R N 2.412 123.023 120.500 0.185 0.000 2.836 38 R HA 0.842 5.182 4.340 -0.000 0.000 0.269 38 R C -1.282 175.062 176.300 0.073 0.000 1.010 38 R CA -0.950 55.106 56.100 -0.074 0.000 0.930 38 R CB 2.337 32.187 30.300 -0.751 0.000 1.218 38 R HN 0.626 nan 8.270 nan 0.000 0.473 39 Q N 1.579 121.400 119.800 0.035 0.000 2.374 39 Q HA 0.384 4.724 4.340 -0.000 0.000 0.250 39 Q C -2.716 173.316 176.000 0.053 0.000 0.918 39 Q CA -1.995 53.874 55.803 0.109 0.000 0.778 39 Q CB 2.717 31.610 28.738 0.259 0.000 1.328 39 Q HN 0.468 nan 8.270 nan 0.000 0.445 40 P HA 0.151 nan 4.420 nan 0.000 0.270 40 P C -2.593 174.746 177.300 0.065 0.000 1.223 40 P CA -1.002 62.130 63.100 0.053 0.000 0.785 40 P CB 0.025 31.758 31.700 0.055 0.000 0.923 41 P HA -0.018 nan 4.420 nan 0.000 0.260 41 P C 1.026 178.363 177.300 0.062 0.000 1.185 41 P CA 1.578 64.716 63.100 0.063 0.000 0.763 41 P CB -0.286 31.454 31.700 0.066 0.000 0.776 42 G N 2.334 111.169 108.800 0.058 0.000 2.196 42 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.268 42 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.268 42 G C 0.366 175.295 174.900 0.049 0.000 0.975 42 G CA 0.430 45.561 45.100 0.052 0.000 0.648 42 G HN 0.513 nan 8.290 nan 0.000 0.538 43 K N 0.072 120.505 120.400 0.055 0.000 2.526 43 K HA 0.765 5.085 4.320 -0.000 0.000 0.256 43 K C 0.775 177.408 176.600 0.055 0.000 1.035 43 K CA -0.297 56.021 56.287 0.052 0.000 1.011 43 K CB 0.846 33.378 32.500 0.053 0.000 1.343 43 K HN 0.397 nan 8.250 nan 0.000 0.510 44 A N 0.796 123.649 122.820 0.055 0.000 2.304 44 A HA 0.348 4.668 4.320 -0.000 0.000 0.271 44 A C -0.111 177.524 177.584 0.084 0.000 1.091 44 A CA -0.549 51.524 52.037 0.060 0.000 0.812 44 A CB -0.040 18.993 19.000 0.055 0.000 1.056 44 A HN 0.552 nan 8.150 nan 0.000 0.489 45 L N 0.740 122.021 121.223 0.097 0.000 2.483 45 L HA 0.268 4.608 4.340 -0.000 0.000 0.276 45 L C 0.692 177.659 176.870 0.161 0.000 1.213 45 L CA 0.418 55.348 54.840 0.150 0.000 0.843 45 L CB 0.340 42.495 42.059 0.161 0.000 1.107 45 L HN 0.858 nan 8.230 nan 0.000 0.487 46 E N 2.120 122.432 120.200 0.188 0.000 2.274 46 E HA 0.129 4.479 4.350 -0.000 0.000 0.269 46 E C -1.610 175.142 176.600 0.254 0.000 0.891 46 E CA -0.816 55.695 56.400 0.185 0.000 0.784 46 E CB 1.101 30.863 29.700 0.103 0.000 1.225 46 E HN 0.464 nan 8.360 nan 0.000 0.412 47 W N 6.826 128.194 121.300 0.114 0.000 2.253 47 W HA 0.195 4.855 4.660 -0.000 0.000 0.322 47 W C -0.350 176.251 176.519 0.137 0.000 1.342 47 W CA -0.112 57.312 57.345 0.130 0.000 1.218 47 W CB 0.616 30.140 29.460 0.107 0.000 1.205 47 W HN 0.701 nan 8.180 nan 0.000 0.551 48 L N 5.145 126.075 121.223 -0.488 0.000 2.286 48 L HA 0.455 4.795 4.340 -0.000 0.000 0.203 48 L C 1.325 177.629 176.870 -0.942 0.000 1.068 48 L CA 0.786 55.360 54.840 -0.443 0.000 0.811 48 L CB -0.656 41.414 42.059 0.019 0.000 0.989 48 L HN 0.671 nan 8.230 nan 0.000 0.467 49 G N -0.461 107.485 108.800 -1.423 0.000 2.320 49 G HA2 0.329 4.289 3.960 -0.000 0.000 0.297 49 G HA3 0.329 4.289 3.960 -0.000 0.000 0.297 49 G C -1.990 172.824 174.900 -0.142 0.000 1.344 49 G CA -0.401 43.960 45.100 -1.232 0.000 0.851 49 G HN -0.057 nan 8.290 nan 0.000 0.567 50 F N -1.137 118.852 119.950 0.065 0.000 2.643 50 F HA 0.914 5.441 4.527 -0.000 0.000 0.314 50 F C -1.124 174.683 175.800 0.011 0.000 1.096 50 F CA -2.245 55.863 58.000 0.180 0.000 0.953 50 F CB 1.340 40.561 39.000 0.368 0.000 1.345 50 F HN 0.700 nan 8.300 nan 0.000 0.468 51 I N 0.624 121.457 120.570 0.438 0.000 2.892 51 I HA 0.558 4.728 4.170 -0.000 0.000 0.306 51 I C 1.257 177.303 176.117 -0.118 0.000 1.078 51 I CA -0.608 60.817 61.300 0.208 0.000 1.032 51 I CB 2.168 40.262 38.000 0.157 0.000 1.229 51 I HN 1.089 nan 8.210 nan 0.000 0.435 52 G N 4.693 113.374 108.800 -0.198 0.000 2.465 52 G HA2 -0.348 3.612 3.960 -0.000 0.000 0.349 52 G HA3 -0.348 3.612 3.960 -0.000 0.000 0.349 52 G C 0.498 175.392 174.900 -0.011 0.000 0.887 52 G CA 1.455 46.482 45.100 -0.122 0.000 0.707 52 G HN 0.844 nan 8.290 nan 0.000 0.524 53 Y N -2.153 118.120 120.300 -0.044 0.000 4.538 53 Y HA -0.253 4.297 4.550 -0.000 0.000 0.225 53 Y C 1.744 177.639 175.900 -0.009 0.000 1.074 53 Y CA 1.130 59.208 58.100 -0.038 0.000 1.942 53 Y CB -2.455 36.009 38.460 0.006 0.000 1.618 53 Y HN 0.544 nan 8.280 nan 0.000 0.642 54 T N 0.545 115.167 114.554 0.113 0.000 2.802 54 T HA 0.495 4.845 4.350 -0.000 0.000 0.305 54 T C 0.638 175.400 174.700 0.103 0.000 1.053 54 T CA 0.473 62.637 62.100 0.106 0.000 1.058 54 T CB 0.798 69.720 68.868 0.089 0.000 0.988 54 T HN 0.499 nan 8.240 nan 0.000 0.539 55 T N 1.251 115.842 114.554 0.062 0.000 2.907 55 T HA 0.724 5.074 4.350 -0.000 0.000 0.292 55 T C -1.280 173.246 174.700 -0.291 0.000 1.043 55 T CA -1.017 61.031 62.100 -0.086 0.000 1.003 55 T CB 1.897 70.687 68.868 -0.131 0.000 1.084 55 T HN 0.564 nan 8.240 nan 0.000 0.483 56 E N 0.887 120.681 120.200 -0.677 0.000 2.317 56 E HA 0.510 4.860 4.350 -0.000 0.000 0.270 56 E C -1.494 174.557 176.600 -0.916 0.000 0.885 56 E CA -0.521 55.491 56.400 -0.647 0.000 0.760 56 E CB 2.377 31.635 29.700 -0.737 0.000 1.227 56 E HN 0.738 nan 8.360 nan 0.000 0.434 57 Y N -0.856 119.340 120.300 -0.173 0.000 2.633 57 Y HA 0.594 5.144 4.550 -0.000 0.000 0.339 57 Y C 0.870 176.616 175.900 -0.257 0.000 1.045 57 Y CA -0.942 56.954 58.100 -0.341 0.000 1.098 57 Y CB 1.775 40.115 38.460 -0.200 0.000 1.296 57 Y HN 0.566 nan 8.280 nan 0.000 0.494 58 G N 0.668 109.330 108.800 -0.231 0.000 2.425 58 G HA2 0.398 4.358 3.960 -0.000 0.000 0.302 58 G HA3 0.398 4.358 3.960 -0.000 0.000 0.302 58 G C -2.143 172.772 174.900 0.025 0.000 1.159 58 G CA -1.530 43.578 45.100 0.012 0.000 0.865 58 G HN 0.393 nan 8.290 nan 0.000 0.515 59 P HA -0.231 nan 4.420 nan 0.000 0.217 59 P C 2.300 179.572 177.300 -0.046 0.000 1.158 59 P CA 2.384 65.496 63.100 0.020 0.000 0.887 59 P CB 0.120 31.845 31.700 0.040 0.000 0.792 60 S N -1.227 114.433 115.700 -0.067 0.000 2.442 60 S HA -0.099 4.371 4.470 -0.000 0.000 0.236 60 S C 1.576 176.017 174.600 -0.266 0.000 1.007 60 S CA 1.480 59.602 58.200 -0.130 0.000 0.965 60 S CB -1.394 61.742 63.200 -0.107 0.000 0.773 60 S HN 0.195 nan 8.310 nan 0.000 0.504 61 V N -2.892 116.828 119.914 -0.323 0.000 3.346 61 V HA 0.449 4.569 4.120 -0.000 0.000 0.309 61 V C 0.248 176.092 176.094 -0.417 0.000 1.457 61 V CA -0.766 61.192 62.300 -0.569 0.000 1.069 61 V CB -0.608 30.681 31.823 -0.891 0.000 0.944 61 V HN 0.267 nan 8.190 nan 0.000 0.449 62 K N 1.614 121.868 120.400 -0.243 0.000 2.447 62 K HA 0.419 4.739 4.320 -0.000 0.000 0.281 62 K C 1.374 177.827 176.600 -0.245 0.000 1.031 62 K CA 1.199 57.353 56.287 -0.221 0.000 1.019 62 K CB 0.298 32.774 32.500 -0.039 0.000 0.918 62 K HN 0.812 nan 8.250 nan 0.000 0.476 63 G N 3.568 112.172 108.800 -0.327 0.000 2.205 63 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.261 63 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.261 63 G C 0.882 175.686 174.900 -0.159 0.000 0.980 63 G CA 0.622 45.602 45.100 -0.200 0.000 0.632 63 G HN 0.718 nan 8.290 nan 0.000 0.533 64 R N -1.541 118.855 120.500 -0.174 0.000 2.310 64 R HA 0.468 4.808 4.340 -0.000 0.000 0.199 64 R C -0.006 176.432 176.300 0.229 0.000 0.891 64 R CA 0.029 56.121 56.100 -0.015 0.000 1.060 64 R CB 0.285 30.544 30.300 -0.068 0.000 1.188 64 R HN 0.170 nan 8.270 nan 0.000 0.607 65 F N 0.222 119.983 119.950 -0.314 0.000 2.480 65 F HA 0.450 4.977 4.527 -0.000 0.000 0.329 65 F C -0.215 175.365 175.800 -0.367 0.000 1.091 65 F CA -0.954 56.877 58.000 -0.282 0.000 0.972 65 F CB 2.194 41.070 39.000 -0.206 0.000 1.150 65 F HN -0.277 nan 8.300 nan 0.000 0.467 66 T N 4.547 119.089 114.554 -0.020 0.000 2.840 66 T HA 0.604 4.954 4.350 -0.000 0.000 0.287 66 T C -0.235 174.564 174.700 0.165 0.000 0.991 66 T CA -0.393 61.751 62.100 0.072 0.000 0.964 66 T CB 1.087 69.963 68.868 0.013 0.000 0.954 66 T HN 0.244 nan 8.240 nan 0.000 0.438 67 I N 3.284 124.066 120.570 0.353 0.000 2.392 67 I HA 0.585 4.755 4.170 -0.000 0.000 0.295 67 I C 0.531 176.810 176.117 0.269 0.000 0.985 67 I CA -0.366 61.125 61.300 0.318 0.000 1.221 67 I CB 1.536 39.760 38.000 0.373 0.000 1.366 67 I HN 0.725 nan 8.210 nan 0.000 0.467 68 S N 6.134 122.013 115.700 0.299 0.000 2.685 68 S HA 0.847 5.317 4.470 -0.000 0.000 0.282 68 S C -0.856 173.947 174.600 0.339 0.000 1.159 68 S CA -1.052 57.295 58.200 0.246 0.000 0.833 68 S CB 2.621 65.924 63.200 0.172 0.000 1.151 68 S HN 0.783 nan 8.310 nan 0.000 0.485 69 R N -0.316 120.334 120.500 0.250 0.000 2.739 69 R HA 0.694 5.034 4.340 -0.000 0.000 0.271 69 R C -2.319 174.106 176.300 0.208 0.000 1.010 69 R CA -0.714 55.558 56.100 0.288 0.000 0.897 69 R CB 1.364 31.837 30.300 0.289 0.000 1.236 69 R HN 0.573 nan 8.270 nan 0.000 0.466 70 D N 0.797 121.323 120.400 0.211 0.000 2.408 70 D HA 0.195 4.835 4.640 -0.000 0.000 0.261 70 D C -0.341 176.007 176.300 0.081 0.000 1.190 70 D CA -0.448 53.626 54.000 0.123 0.000 0.910 70 D CB 1.250 42.145 40.800 0.159 0.000 1.097 70 D HN 0.488 nan 8.370 nan 0.000 0.522 71 D N 0.726 121.220 120.400 0.156 0.000 2.218 71 D HA -0.167 4.473 4.640 -0.000 0.000 0.204 71 D C 1.950 178.297 176.300 0.077 0.000 0.976 71 D CA 1.110 55.242 54.000 0.220 0.000 0.853 71 D CB 0.141 41.098 40.800 0.260 0.000 0.939 71 D HN 0.494 nan 8.370 nan 0.000 0.481 72 S N -0.413 115.309 115.700 0.036 0.000 2.423 72 S HA -0.102 4.368 4.470 -0.000 0.000 0.231 72 S C 1.628 176.201 174.600 -0.045 0.000 1.014 72 S CA 0.720 58.923 58.200 0.004 0.000 0.965 72 S CB 0.059 63.265 63.200 0.010 0.000 0.785 72 S HN 0.080 nan 8.310 nan 0.000 0.495 73 Q N 0.326 120.077 119.800 -0.082 0.000 2.281 73 Q HA 0.336 4.676 4.340 -0.000 0.000 0.215 73 Q C 0.050 175.869 176.000 -0.301 0.000 0.867 73 Q CA 0.385 56.105 55.803 -0.139 0.000 0.940 73 Q CB 0.626 29.311 28.738 -0.088 0.000 1.111 73 Q HN 0.593 nan 8.270 nan 0.000 0.513 74 S N 0.578 115.999 115.700 -0.465 0.000 3.749 74 S HA -0.161 4.309 4.470 -0.000 0.000 0.348 74 S C 0.058 173.869 174.600 -1.315 0.000 1.045 74 S CA 0.408 57.954 58.200 -1.090 0.000 1.051 74 S CB -1.743 61.053 63.200 -0.674 0.000 0.898 74 S HN 0.354 nan 8.310 nan 0.000 0.472 75 I N 0.730 120.732 120.570 -0.946 0.000 2.569 75 I HA 0.645 4.815 4.170 -0.000 0.000 0.296 75 I C -0.212 175.606 176.117 -0.499 0.000 1.028 75 I CA -0.985 59.905 61.300 -0.683 0.000 1.082 75 I CB 1.724 39.396 38.000 -0.546 0.000 1.264 75 I HN 0.180 nan 8.210 nan 0.000 0.429 76 L N 6.501 127.545 121.223 -0.299 0.000 2.334 76 L HA 0.597 4.937 4.340 -0.000 0.000 0.276 76 L C -1.553 175.290 176.870 -0.045 0.000 1.014 76 L CA -0.101 54.770 54.840 0.052 0.000 0.815 76 L CB 1.223 43.398 42.059 0.193 0.000 1.268 76 L HN 0.324 nan 8.230 nan 0.000 0.428 77 Y N 4.220 124.796 120.300 0.460 0.000 2.602 77 Y HA 0.742 5.292 4.550 -0.000 0.000 0.342 77 Y C -0.960 175.083 175.900 0.238 0.000 1.029 77 Y CA -0.922 57.383 58.100 0.341 0.000 1.080 77 Y CB 1.987 40.524 38.460 0.127 0.000 1.284 77 Y HN 0.534 nan 8.280 nan 0.000 0.485 78 L N 2.489 123.686 121.223 -0.042 0.000 2.504 78 L HA 0.473 4.813 4.340 -0.000 0.000 0.265 78 L C -1.336 175.290 176.870 -0.406 0.000 0.975 78 L CA -0.626 53.919 54.840 -0.493 0.000 0.864 78 L CB 1.543 42.745 42.059 -1.427 0.000 1.212 78 L HN 0.640 nan 8.230 nan 0.000 0.416 79 Q N 5.072 124.700 119.800 -0.287 0.000 2.322 79 Q HA 0.595 4.935 4.340 -0.000 0.000 0.256 79 Q C -1.376 174.342 176.000 -0.470 0.000 0.960 79 Q CA 0.289 55.912 55.803 -0.299 0.000 0.934 79 Q CB 1.017 29.650 28.738 -0.176 0.000 1.200 79 Q HN 0.701 nan 8.270 nan 0.000 0.435 80 M N 3.956 123.196 119.600 -0.601 0.000 2.205 80 M HA 0.443 4.923 4.480 -0.000 0.000 0.344 80 M C -0.591 175.481 176.300 -0.379 0.000 1.085 80 M CA -0.402 54.371 55.300 -0.878 0.000 1.001 80 M CB 1.455 33.343 32.600 -1.186 0.000 1.626 80 M HN 0.457 nan 8.290 nan 0.000 0.442 81 N N 5.867 124.475 118.700 -0.152 0.000 2.851 81 N HA 0.550 5.290 4.740 -0.000 0.000 0.248 81 N C -1.570 173.977 175.510 0.062 0.000 1.221 81 N CA -0.066 52.962 53.050 -0.036 0.000 0.847 81 N CB 1.348 39.817 38.487 -0.029 0.000 1.150 81 N HN 0.582 nan 8.380 nan 0.000 0.507 82 L N 0.967 122.230 121.223 0.066 0.000 2.472 82 L HA 0.561 4.901 4.340 -0.000 0.000 0.260 82 L C -0.525 176.390 176.870 0.075 0.000 0.963 82 L CA -0.814 54.083 54.840 0.096 0.000 0.829 82 L CB 2.336 44.422 42.059 0.045 0.000 1.348 82 L HN 0.059 nan 8.230 nan 0.000 0.408 83 R N 0.161 120.717 120.500 0.093 0.000 2.867 83 R HA 0.462 4.802 4.340 -0.000 0.000 0.268 83 R C 0.546 176.895 176.300 0.081 0.000 1.014 83 R CA -0.818 55.323 56.100 0.068 0.000 0.946 83 R CB 1.392 31.721 30.300 0.049 0.000 1.208 83 R HN 0.594 nan 8.270 nan 0.000 0.477 84 T N 1.585 116.180 114.554 0.069 0.000 2.680 84 T HA -0.186 4.164 4.350 -0.000 0.000 0.268 84 T C 1.040 175.794 174.700 0.090 0.000 1.033 84 T CA 2.006 64.154 62.100 0.079 0.000 1.152 84 T CB 0.022 68.929 68.868 0.064 0.000 0.859 84 T HN 0.457 nan 8.240 nan 0.000 0.452 85 E N 1.055 121.300 120.200 0.075 0.000 2.265 85 E HA -0.079 4.271 4.350 -0.000 0.000 0.196 85 E C 1.757 178.420 176.600 0.106 0.000 0.996 85 E CA 0.732 57.176 56.400 0.074 0.000 0.832 85 E CB -0.235 29.492 29.700 0.045 0.000 0.756 85 E HN 0.479 nan 8.360 nan 0.000 0.491 86 D N -0.014 120.475 120.400 0.147 0.000 2.355 86 D HA 0.015 4.655 4.640 -0.000 0.000 0.218 86 D C -0.154 176.324 176.300 0.296 0.000 1.004 86 D CA 0.280 54.432 54.000 0.254 0.000 0.880 86 D CB 0.012 41.000 40.800 0.314 0.000 0.911 86 D HN -0.049 nan 8.370 nan 0.000 0.528 87 S N 0.724 116.544 115.700 0.199 0.000 2.509 87 S HA 0.422 4.892 4.470 -0.000 0.000 0.287 87 S C 0.334 175.052 174.600 0.197 0.000 1.248 87 S CA -0.233 58.080 58.200 0.189 0.000 1.089 87 S CB 0.833 64.118 63.200 0.143 0.000 0.900 87 S HN 0.352 nan 8.310 nan 0.000 0.496 88 A N 3.309 126.290 122.820 0.269 0.000 2.490 88 A HA 0.622 4.942 4.320 -0.000 0.000 0.292 88 A C -0.575 177.133 177.584 0.206 0.000 1.047 88 A CA -0.966 51.165 52.037 0.157 0.000 0.632 88 A CB 0.515 19.498 19.000 -0.029 0.000 1.323 88 A HN 0.475 nan 8.150 nan 0.000 0.448 89 T N 1.523 116.101 114.554 0.040 0.000 2.780 89 T HA 0.549 4.899 4.350 -0.000 0.000 0.294 89 T C -1.236 173.388 174.700 -0.126 0.000 0.949 89 T CA 0.669 62.749 62.100 -0.033 0.000 1.074 89 T CB -0.209 68.554 68.868 -0.176 0.000 0.910 89 T HN 0.320 nan 8.240 nan 0.000 0.501 90 Y N 2.490 122.711 120.300 -0.132 0.000 2.331 90 Y HA 0.458 5.008 4.550 -0.000 0.000 0.338 90 Y C -0.304 175.648 175.900 0.087 0.000 0.992 90 Y CA -1.187 56.950 58.100 0.060 0.000 1.121 90 Y CB 0.766 39.288 38.460 0.103 0.000 1.184 90 Y HN 0.571 nan 8.280 nan 0.000 0.469 91 Y N 1.417 122.008 120.300 0.485 0.000 2.387 91 Y HA 0.469 5.019 4.550 -0.000 0.000 0.336 91 Y C 0.040 176.061 175.900 0.202 0.000 1.067 91 Y CA -0.985 57.341 58.100 0.377 0.000 1.114 91 Y CB 1.433 40.155 38.460 0.436 0.000 1.208 91 Y HN 0.609 nan 8.280 nan 0.000 0.458 92 c N 3.954 122.584 118.600 0.049 0.000 2.350 92 c HA 0.914 5.484 4.570 -0.000 0.000 0.348 92 c C -0.661 173.222 174.090 -0.346 0.000 1.260 92 c CA -0.296 55.703 56.329 -0.549 0.000 1.966 92 c CB -0.793 41.386 42.510 -0.552 0.000 2.380 92 c HN 0.646 nan 8.230 nan 0.000 0.535 93 V N 6.157 125.795 119.914 -0.460 0.000 2.971 93 V HA 0.530 4.650 4.120 -0.000 0.000 0.309 93 V C -0.332 175.545 176.094 -0.362 0.000 1.130 93 V CA -0.751 61.240 62.300 -0.516 0.000 0.964 93 V CB 1.891 33.198 31.823 -0.861 0.000 1.029 93 V HN 0.890 nan 8.190 nan 0.000 0.427 94 R N 1.944 122.239 120.500 -0.341 0.000 2.298 94 R HA 0.272 4.612 4.340 -0.000 0.000 0.310 94 R C -0.677 175.487 176.300 -0.226 0.000 1.068 94 R CA -0.290 55.657 56.100 -0.255 0.000 0.957 94 R CB 0.591 30.683 30.300 -0.346 0.000 1.003 94 R HN 0.775 nan 8.270 nan 0.000 0.454 95 D N 3.915 124.224 120.400 -0.151 0.000 2.499 95 D HA 0.001 4.641 4.640 -0.000 0.000 0.225 95 D C -0.812 175.390 176.300 -0.163 0.000 1.124 95 D CA -0.283 53.636 54.000 -0.136 0.000 0.938 95 D CB 0.224 40.986 40.800 -0.063 0.000 1.014 95 D HN 0.451 nan 8.370 nan 0.000 0.517 96 N N 1.734 120.334 118.700 -0.167 0.000 2.427 96 N HA 0.029 4.769 4.740 -0.000 0.000 0.269 96 N C 0.878 176.258 175.510 -0.216 0.000 1.235 96 N CA 0.194 53.145 53.050 -0.165 0.000 0.934 96 N CB 0.946 39.354 38.487 -0.131 0.000 1.121 96 N HN 0.443 nan 8.380 nan 0.000 0.480 97 G N 1.766 110.397 108.800 -0.283 0.000 3.126 97 G HA2 -0.071 3.889 3.960 -0.000 0.000 0.224 97 G HA3 -0.071 3.889 3.960 -0.000 0.000 0.224 97 G C 0.464 175.222 174.900 -0.238 0.000 1.142 97 G CA -0.248 44.639 45.100 -0.355 0.000 0.759 97 G HN 0.569 nan 8.290 nan 0.000 0.550 98 S N 0.888 116.489 115.700 -0.166 0.000 2.544 98 S HA 0.173 4.643 4.470 -0.000 0.000 0.290 98 S C 1.230 175.769 174.600 -0.102 0.000 1.276 98 S CA 0.522 58.654 58.200 -0.114 0.000 1.075 98 S CB 0.153 63.306 63.200 -0.080 0.000 0.849 98 S HN 0.449 nan 8.310 nan 0.000 0.494 99 D N 1.400 121.747 120.400 -0.089 0.000 3.624 99 D HA -0.227 4.413 4.640 -0.000 0.000 0.198 99 D C 0.069 176.317 176.300 -0.086 0.000 1.553 99 D CA 1.809 55.765 54.000 -0.075 0.000 2.254 99 D CB -1.236 39.528 40.800 -0.060 0.000 1.308 99 D HN 0.922 nan 8.370 nan 0.000 0.404 100 V N -1.974 117.912 119.914 -0.046 0.000 2.471 100 V HA 0.004 4.124 4.120 -0.000 0.000 0.360 100 V C -1.583 174.482 176.094 -0.049 0.000 1.433 100 V CA -0.857 61.436 62.300 -0.011 0.000 1.396 100 V CB -0.575 31.141 31.823 -0.178 0.000 1.855 100 V HN 0.275 nan 8.190 nan 0.000 0.433 101 W N 2.266 123.523 121.300 -0.071 0.000 2.844 101 W HA 0.790 5.450 4.660 -0.000 0.000 0.340 101 W C 0.655 177.190 176.519 0.026 0.000 1.093 101 W CA 0.159 57.485 57.345 -0.032 0.000 1.212 101 W CB 2.002 31.417 29.460 -0.075 0.000 1.422 101 W HN 0.973 nan 8.180 nan 0.000 0.515 102 G N 0.338 109.320 108.800 0.303 0.000 2.563 102 G HA2 0.460 4.420 3.960 -0.000 0.000 0.283 102 G HA3 0.460 4.420 3.960 -0.000 0.000 0.283 102 G C 0.537 175.653 174.900 0.360 0.000 1.309 102 G CA -0.081 45.168 45.100 0.248 0.000 1.022 102 G HN 0.693 nan 8.290 nan 0.000 0.501 103 A N -1.566 121.407 122.820 0.255 0.000 2.169 103 A HA 0.551 4.870 4.320 -0.000 0.000 0.212 103 A C 1.431 179.158 177.584 0.237 0.000 1.153 103 A CA 1.418 53.603 52.037 0.247 0.000 0.756 103 A CB -0.830 18.253 19.000 0.138 0.000 0.813 103 A HN 2.533 nan 8.150 nan 0.000 0.471 104 G N -2.318 106.584 108.800 0.170 0.000 2.690 104 G HA2 0.221 4.181 3.960 -0.000 0.000 0.686 104 G HA3 0.221 4.181 3.960 -0.000 0.000 0.686 104 G C -0.359 174.531 174.900 -0.017 0.000 1.277 104 G CA -0.161 44.881 45.100 -0.096 0.000 0.799 104 G HN 1.058 nan 8.290 nan 0.000 0.613 105 T N 0.140 114.694 114.554 0.001 0.000 2.916 105 T HA 0.707 5.057 4.350 -0.000 0.000 0.298 105 T C 0.163 174.884 174.700 0.036 0.000 1.031 105 T CA 0.425 62.543 62.100 0.031 0.000 0.993 105 T CB 1.331 70.238 68.868 0.065 0.000 1.045 105 T HN 1.025 nan 8.240 nan 0.000 0.454 106 T N 3.868 118.428 114.554 0.010 0.000 2.771 106 T HA 0.519 4.869 4.350 -0.000 0.000 0.291 106 T C -0.284 174.420 174.700 0.007 0.000 0.954 106 T CA -0.427 61.688 62.100 0.027 0.000 1.045 106 T CB 0.874 69.739 68.868 -0.005 0.000 0.917 106 T HN 0.449 nan 8.240 nan 0.000 0.484 107 V N 4.185 124.132 119.914 0.055 0.000 2.384 107 V HA 0.435 4.555 4.120 -0.000 0.000 0.287 107 V C 0.224 176.347 176.094 0.048 0.000 1.020 107 V CA -0.652 61.639 62.300 -0.015 0.000 0.850 107 V CB 1.800 33.529 31.823 -0.157 0.000 0.987 107 V HN 0.950 nan 8.190 nan 0.000 0.436 108 T N 4.617 119.181 114.554 0.017 0.000 2.791 108 T HA 0.445 4.795 4.350 -0.000 0.000 0.288 108 T C -0.336 174.411 174.700 0.079 0.000 0.999 108 T CA -0.317 61.814 62.100 0.052 0.000 0.952 108 T CB 1.381 70.246 68.868 -0.005 0.000 0.938 108 T HN 0.316 nan 8.240 nan 0.000 0.444 109 V N 3.742 123.719 119.914 0.105 0.000 2.318 109 V HA 0.730 4.850 4.120 -0.000 0.000 0.271 109 V C 0.187 176.360 176.094 0.132 0.000 1.030 109 V CA -0.291 62.068 62.300 0.099 0.000 0.844 109 V CB 0.768 32.644 31.823 0.088 0.000 1.015 109 V HN 0.921 nan 8.190 nan 0.000 0.460 110 S N 3.071 118.860 115.700 0.147 0.000 2.587 110 S HA 0.393 4.863 4.470 -0.000 0.000 0.269 110 S C 0.673 175.335 174.600 0.104 0.000 1.154 110 S CA 0.000 58.294 58.200 0.156 0.000 0.824 110 S CB 2.201 65.585 63.200 0.307 0.000 1.118 110 S HN 0.483 nan 8.310 nan 0.000 0.462 111 S N 1.321 117.042 115.700 0.035 0.000 2.470 111 S HA 0.330 4.800 4.470 -0.000 0.000 0.225 111 S C 1.071 175.646 174.600 -0.043 0.000 1.006 111 S CA 0.449 58.648 58.200 -0.002 0.000 0.934 111 S CB -0.380 62.805 63.200 -0.025 0.000 0.778 111 S HN 1.051 nan 8.310 nan 0.000 0.517 112 A N 1.971 124.709 122.820 -0.137 0.000 2.507 112 A HA 0.377 4.697 4.320 -0.000 0.000 0.235 112 A C 0.270 177.792 177.584 -0.103 0.000 1.070 112 A CA 0.070 51.917 52.037 -0.317 0.000 0.768 112 A CB 0.078 18.494 19.000 -0.973 0.000 1.011 112 A HN 0.204 nan 8.150 nan 0.000 0.502 113 K N 0.461 120.814 120.400 -0.078 0.000 2.123 113 K HA 0.461 4.781 4.320 -0.000 0.000 0.259 113 K C 0.414 177.148 176.600 0.223 0.000 0.960 113 K CA 0.232 56.567 56.287 0.080 0.000 0.872 113 K CB 1.017 33.539 32.500 0.037 0.000 1.079 113 K HN 0.831 nan 8.250 nan 0.000 0.440 114 T N 0.743 115.464 114.554 0.278 0.000 2.940 114 T HA 0.258 4.608 4.350 -0.000 0.000 0.309 114 T C -0.427 174.436 174.700 0.271 0.000 1.056 114 T CA -0.032 62.272 62.100 0.339 0.000 1.137 114 T CB 0.056 69.052 68.868 0.213 0.000 0.976 114 T HN 0.511 nan 8.240 nan 0.000 0.547 115 T N 6.276 121.035 114.554 0.341 0.000 2.971 115 T HA 0.530 4.880 4.350 -0.000 0.000 0.304 115 T C -2.835 172.027 174.700 0.271 0.000 1.038 115 T CA -1.080 61.167 62.100 0.244 0.000 1.007 115 T CB 2.047 71.028 68.868 0.188 0.000 1.055 115 T HN 0.612 nan 8.240 nan 0.000 0.451 116 P HA 0.308 nan 4.420 nan 0.000 0.274 116 P C -2.781 174.560 177.300 0.068 0.000 1.231 116 P CA -1.521 61.679 63.100 0.167 0.000 0.790 116 P CB 0.018 31.790 31.700 0.119 0.000 0.951 117 P HA 0.181 nan 4.420 nan 0.000 0.284 117 P C -0.645 176.593 177.300 -0.103 0.000 1.258 117 P CA -0.367 62.706 63.100 -0.045 0.000 0.824 117 P CB 0.836 32.385 31.700 -0.252 0.000 1.038 118 S N 0.615 116.226 115.700 -0.148 0.000 2.442 118 S HA 0.357 4.827 4.470 -0.000 0.000 0.297 118 S C -0.038 174.222 174.600 -0.566 0.000 1.131 118 S CA -0.588 57.393 58.200 -0.365 0.000 1.092 118 S CB 0.708 63.665 63.200 -0.405 0.000 0.998 118 S HN 0.201 nan 8.310 nan 0.000 0.478 119 V N 4.905 124.498 119.914 -0.534 0.000 2.334 119 V HA 0.363 4.483 4.120 -0.000 0.000 0.281 119 V C -1.288 174.581 176.094 -0.375 0.000 1.016 119 V CA -0.636 61.427 62.300 -0.394 0.000 0.832 119 V CB -0.060 31.630 31.823 -0.222 0.000 0.999 119 V HN 0.753 nan 8.190 nan 0.000 0.439 120 Y N 6.605 126.919 120.300 0.023 0.000 2.360 120 Y HA 0.570 5.120 4.550 -0.000 0.000 0.337 120 Y C -2.010 173.921 175.900 0.051 0.000 1.039 120 Y CA -3.238 54.885 58.100 0.037 0.000 1.109 120 Y CB 1.468 39.954 38.460 0.043 0.000 1.201 120 Y HN 0.401 nan 8.280 nan 0.000 0.458 121 P HA 0.327 nan 4.420 nan 0.000 0.281 121 P C -1.088 176.315 177.300 0.172 0.000 1.249 121 P CA -0.344 62.864 63.100 0.179 0.000 0.810 121 P CB 1.733 33.532 31.700 0.166 0.000 1.008 122 L N 1.676 122.995 121.223 0.160 0.000 2.388 122 L HA 0.585 4.925 4.340 -0.000 0.000 0.267 122 L C 0.218 177.130 176.870 0.070 0.000 0.995 122 L CA -0.713 54.195 54.840 0.113 0.000 0.864 122 L CB 1.460 43.585 42.059 0.110 0.000 1.216 122 L HN 0.366 nan 8.230 nan 0.000 0.430 123 A N 4.497 127.371 122.820 0.091 0.000 2.312 123 A HA 0.910 5.230 4.320 -0.000 0.000 0.326 123 A C -1.887 175.749 177.584 0.086 0.000 1.172 123 A CA -1.106 50.994 52.037 0.105 0.000 0.821 123 A CB 0.386 19.533 19.000 0.245 0.000 1.166 123 A HN 0.538 nan 8.150 nan 0.000 0.493 132 S N -0.789 114.921 115.700 0.017 0.000 2.474 132 S HA 0.119 4.589 4.470 -0.000 0.000 0.235 132 S C 0.861 175.471 174.600 0.017 0.000 0.997 132 S CA 0.568 58.778 58.200 0.017 0.000 0.949 132 S CB 0.398 63.604 63.200 0.010 0.000 0.766 132 S HN 0.352 nan 8.310 nan 0.000 0.517 133 M N 0.757 120.364 119.600 0.011 0.000 2.572 133 M HA 0.599 5.079 4.480 -0.000 0.000 0.299 133 M C -1.473 174.824 176.300 -0.004 0.000 1.205 133 M CA -0.703 54.597 55.300 0.000 0.000 0.876 133 M CB 2.653 35.243 32.600 -0.017 0.000 1.728 133 M HN 0.003 nan 8.290 nan 0.000 0.458 134 V N 1.099 120.998 119.914 -0.024 0.000 2.680 134 V HA 0.666 4.786 4.120 -0.000 0.000 0.309 134 V C -0.901 175.102 176.094 -0.152 0.000 1.052 134 V CA -0.076 62.190 62.300 -0.055 0.000 0.908 134 V CB 2.390 34.211 31.823 -0.004 0.000 1.001 134 V HN 0.914 nan 8.190 nan 0.000 0.431 135 T N 8.015 122.476 114.554 -0.156 0.000 2.758 135 T HA 0.630 4.980 4.350 -0.000 0.000 0.285 135 T C -0.453 174.090 174.700 -0.262 0.000 0.981 135 T CA -0.162 61.823 62.100 -0.191 0.000 0.965 135 T CB 0.806 69.618 68.868 -0.094 0.000 0.927 135 T HN 0.543 nan 8.240 nan 0.000 0.448 136 L N 2.021 123.020 121.223 -0.374 0.000 2.322 136 L HA 0.911 5.251 4.340 -0.000 0.000 0.269 136 L C 0.729 177.467 176.870 -0.220 0.000 1.012 136 L CA -0.936 53.676 54.840 -0.380 0.000 0.815 136 L CB 1.945 43.641 42.059 -0.605 0.000 1.295 136 L HN 0.755 nan 8.230 nan 0.000 0.438 137 G N -0.678 108.121 108.800 -0.002 0.000 2.818 137 G HA2 0.601 4.561 3.960 -0.000 0.000 0.286 137 G HA3 0.601 4.561 3.960 -0.000 0.000 0.286 137 G C -2.070 173.070 174.900 0.399 0.000 1.364 137 G CA -0.425 44.798 45.100 0.205 0.000 0.938 137 G HN 0.633 nan 8.290 nan 0.000 0.490 138 c N 0.277 119.106 118.600 0.382 0.000 2.716 138 c HA 0.606 5.176 4.570 -0.000 0.000 0.366 138 c C -1.230 172.968 174.090 0.181 0.000 1.073 138 c CA -0.747 55.727 56.329 0.242 0.000 1.260 138 c CB 0.232 42.793 42.510 0.086 0.000 1.755 138 c HN 0.806 nan 8.230 nan 0.000 0.475 139 L N 7.187 128.509 121.223 0.165 0.000 2.265 139 L HA 0.709 5.049 4.340 -0.000 0.000 0.289 139 L C -0.585 176.345 176.870 0.100 0.000 1.033 139 L CA 0.150 55.094 54.840 0.174 0.000 0.814 139 L CB 1.396 43.605 42.059 0.251 0.000 1.203 139 L HN 0.514 nan 8.230 nan 0.000 0.423 140 V N 5.917 125.883 119.914 0.086 0.000 2.277 140 V HA 0.419 4.539 4.120 -0.000 0.000 0.269 140 V C 0.148 176.344 176.094 0.169 0.000 1.036 140 V CA -0.603 61.713 62.300 0.026 0.000 0.821 140 V CB 0.585 32.382 31.823 -0.043 0.000 1.052 140 V HN 0.743 nan 8.190 nan 0.000 0.462 141 K N 2.987 123.461 120.400 0.123 0.000 2.208 141 K HA 0.654 4.974 4.320 -0.000 0.000 0.247 141 K C 0.754 177.461 176.600 0.179 0.000 0.953 141 K CA 0.038 56.439 56.287 0.191 0.000 0.837 141 K CB 1.697 34.336 32.500 0.232 0.000 1.131 141 K HN 0.855 nan 8.250 nan 0.000 0.431 142 G N 3.102 111.986 108.800 0.140 0.000 2.350 142 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.298 142 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.298 142 G C -0.830 174.152 174.900 0.137 0.000 1.037 142 G CA 1.074 46.228 45.100 0.089 0.000 1.074 142 G HN 0.614 nan 8.290 nan 0.000 0.511 143 Y N -2.060 118.280 120.300 0.066 0.000 2.598 143 Y HA 0.895 5.445 4.550 -0.000 0.000 0.340 143 Y C -0.604 175.458 175.900 0.269 0.000 1.038 143 Y CA -3.229 54.887 58.100 0.026 0.000 1.100 143 Y CB 1.554 39.839 38.460 -0.292 0.000 1.281 143 Y HN 0.481 nan 8.280 nan 0.000 0.488 144 F N 2.790 122.891 119.950 0.251 0.000 2.669 144 F HA 0.603 5.130 4.527 -0.000 0.000 0.315 144 F C -3.048 173.005 175.800 0.423 0.000 1.109 144 F CA -1.806 56.372 58.000 0.297 0.000 1.028 144 F CB 2.340 41.417 39.000 0.129 0.000 1.287 144 F HN 0.476 nan 8.300 nan 0.000 0.452 145 P HA 0.282 nan 4.420 nan 0.000 0.325 145 P C -1.000 176.253 177.300 -0.079 0.000 1.298 145 P CA -0.276 62.318 63.100 -0.843 0.000 0.771 145 P CB 1.378 32.502 31.700 -0.961 0.000 1.389 146 E N 0.149 120.190 120.200 -0.265 0.000 2.374 146 E HA 0.277 4.627 4.350 -0.000 0.000 0.260 146 E C -1.766 174.803 176.600 -0.052 0.000 1.101 146 E CA -0.948 55.358 56.400 -0.157 0.000 0.907 146 E CB -0.021 29.441 29.700 -0.397 0.000 1.014 146 E HN 0.434 nan 8.360 nan 0.000 0.427 147 P HA 0.371 nan 4.420 nan 0.000 0.295 147 P C -1.072 176.252 177.300 0.040 0.000 1.303 147 P CA -0.624 62.478 63.100 0.003 0.000 0.907 147 P CB 1.542 33.222 31.700 -0.033 0.000 1.322 148 V N -3.393 116.480 119.914 -0.068 0.000 2.823 148 V HA 0.840 4.960 4.120 -0.000 0.000 0.312 148 V C -0.295 175.731 176.094 -0.114 0.000 1.072 148 V CA -0.752 61.455 62.300 -0.155 0.000 0.937 148 V CB 1.206 32.739 31.823 -0.483 0.000 1.013 148 V HN 0.765 nan 8.190 nan 0.000 0.430 149 T N 0.404 114.895 114.554 -0.104 0.000 2.792 149 T HA 0.793 5.143 4.350 -0.000 0.000 0.280 149 T C -0.623 174.006 174.700 -0.118 0.000 0.990 149 T CA -0.625 61.424 62.100 -0.085 0.000 0.960 149 T CB 1.272 70.103 68.868 -0.062 0.000 0.939 149 T HN 0.863 nan 8.240 nan 0.000 0.439 150 V N 4.074 123.919 119.914 -0.114 0.000 2.555 150 V HA 0.823 4.943 4.120 -0.000 0.000 0.302 150 V C 0.523 176.518 176.094 -0.167 0.000 1.038 150 V CA -0.588 61.607 62.300 -0.175 0.000 0.887 150 V CB 1.719 33.447 31.823 -0.158 0.000 0.991 150 V HN 1.292 nan 8.190 nan 0.000 0.434 151 T N -0.037 114.352 114.554 -0.275 0.000 2.838 151 T HA 0.722 5.072 4.350 -0.000 0.000 0.292 151 T C -1.662 172.788 174.700 -0.416 0.000 1.113 151 T CA -0.781 61.206 62.100 -0.189 0.000 1.008 151 T CB 1.886 70.704 68.868 -0.085 0.000 1.259 151 T HN 0.448 nan 8.240 nan 0.000 0.520 152 W N 0.638 121.922 121.300 -0.027 0.000 2.619 152 W HA 0.592 5.252 4.660 -0.000 0.000 0.327 152 W C 0.098 176.610 176.519 -0.012 0.000 1.027 152 W CA -0.415 56.917 57.345 -0.021 0.000 1.233 152 W CB 0.705 30.144 29.460 -0.034 0.000 1.370 152 W HN 1.010 nan 8.180 nan 0.000 0.453 153 N N 2.818 121.619 118.700 0.168 0.000 2.727 153 N HA -0.245 4.495 4.740 -0.000 0.000 0.251 153 N C 0.134 175.683 175.510 0.064 0.000 1.040 153 N CA 0.727 53.846 53.050 0.113 0.000 0.712 153 N CB -0.890 37.678 38.487 0.136 0.000 0.912 153 N HN 0.534 nan 8.380 nan 0.000 0.545 154 S N -2.115 113.598 115.700 0.022 0.000 3.533 154 S HA -0.219 4.251 4.470 -0.000 0.000 0.347 154 S C 1.444 176.053 174.600 0.016 0.000 1.101 154 S CA 1.733 59.935 58.200 0.004 0.000 1.009 154 S CB -1.539 61.665 63.200 0.007 0.000 0.916 154 S HN 1.305 nan 8.310 nan 0.000 0.496 155 G N -0.500 108.321 108.800 0.035 0.000 2.194 155 G HA2 -0.332 3.628 3.960 -0.000 0.000 0.236 155 G HA3 -0.332 3.628 3.960 -0.000 0.000 0.236 155 G C 0.956 175.886 174.900 0.051 0.000 0.987 155 G CA 1.008 46.132 45.100 0.040 0.000 0.635 155 G HN 1.071 nan 8.290 nan 0.000 0.520 156 S N -0.546 115.189 115.700 0.057 0.000 2.359 156 S HA 0.118 4.588 4.470 -0.000 0.000 0.224 156 S C 1.320 175.953 174.600 0.055 0.000 1.035 156 S CA 1.106 59.337 58.200 0.052 0.000 1.018 156 S CB -0.204 63.030 63.200 0.056 0.000 0.876 156 S HN 0.517 nan 8.310 nan 0.000 0.448 157 L N 2.245 123.521 121.223 0.088 0.000 2.295 157 L HA 0.238 4.578 4.340 -0.000 0.000 0.288 157 L C 1.000 177.907 176.870 0.062 0.000 1.079 157 L CA -0.193 54.686 54.840 0.065 0.000 0.830 157 L CB 1.308 43.419 42.059 0.087 0.000 1.200 157 L HN 0.423 nan 8.230 nan 0.000 0.438 158 S N -0.686 115.021 115.700 0.010 0.000 2.575 158 S HA 0.151 4.621 4.470 -0.000 0.000 0.230 158 S C 0.760 175.328 174.600 -0.054 0.000 1.062 158 S CA -0.388 57.811 58.200 -0.002 0.000 0.913 158 S CB 0.486 63.687 63.200 0.000 0.000 0.837 158 S HN 0.429 nan 8.310 nan 0.000 0.487 159 S N 1.060 116.717 115.700 -0.073 0.000 2.610 159 S HA 0.583 5.053 4.470 -0.000 0.000 0.273 159 S C 1.055 175.554 174.600 -0.169 0.000 1.274 159 S CA 0.122 58.259 58.200 -0.105 0.000 1.023 159 S CB 0.808 63.962 63.200 -0.076 0.000 0.962 159 S HN 1.199 nan 8.310 nan 0.000 0.523 160 G N 0.756 109.427 108.800 -0.214 0.000 2.179 160 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.257 160 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.257 160 G C -0.085 174.559 174.900 -0.427 0.000 1.010 160 G CA 0.152 45.079 45.100 -0.287 0.000 0.736 160 G HN 0.637 nan 8.290 nan 0.000 0.513 161 V N 1.413 121.060 119.914 -0.446 0.000 2.547 161 V HA 0.658 4.778 4.120 -0.000 0.000 0.299 161 V C -0.111 175.657 176.094 -0.542 0.000 1.040 161 V CA -0.917 61.139 62.300 -0.405 0.000 0.913 161 V CB 1.795 33.523 31.823 -0.159 0.000 0.992 161 V HN 0.368 nan 8.190 nan 0.000 0.449 162 H N 1.882 120.864 119.070 -0.146 0.000 3.013 162 H HA 0.387 4.943 4.556 -0.000 0.000 0.326 162 H C -0.662 174.437 175.328 -0.382 0.000 0.973 162 H CA -0.420 55.427 56.048 -0.335 0.000 1.369 162 H CB 1.932 31.422 29.762 -0.453 0.000 1.598 162 H HN 0.529 nan 8.280 nan 0.000 0.518 163 T N 5.107 119.537 114.554 -0.206 0.000 2.770 163 T HA 0.299 4.649 4.350 -0.000 0.000 0.297 163 T C 0.296 174.883 174.700 -0.188 0.000 0.997 163 T CA -0.501 61.549 62.100 -0.083 0.000 0.949 163 T CB -0.070 68.813 68.868 0.026 0.000 0.941 163 T HN 0.163 nan 8.240 nan 0.000 0.457 164 F N 3.781 123.801 119.950 0.116 0.000 2.418 164 F HA 0.365 4.892 4.527 -0.000 0.000 0.341 164 F C -1.660 174.190 175.800 0.083 0.000 1.120 164 F CA -2.399 55.655 58.000 0.089 0.000 1.232 164 F CB -0.091 38.958 39.000 0.082 0.000 1.175 164 F HN 0.323 nan 8.300 nan 0.000 0.569 165 P HA 0.130 nan 4.420 nan 0.000 0.266 165 P C -0.835 176.578 177.300 0.189 0.000 1.195 165 P CA -0.171 63.026 63.100 0.162 0.000 0.768 165 P CB 0.504 32.285 31.700 0.135 0.000 0.838 166 A N 3.001 125.916 122.820 0.159 0.000 2.445 166 A HA 0.366 4.686 4.320 -0.000 0.000 0.242 166 A C -0.184 177.551 177.584 0.253 0.000 1.075 166 A CA -0.068 52.095 52.037 0.210 0.000 0.777 166 A CB 0.120 19.210 19.000 0.151 0.000 1.013 166 A HN 0.385 nan 8.150 nan 0.000 0.493 167 V N 2.653 122.724 119.914 0.262 0.000 2.555 167 V HA 0.333 4.453 4.120 -0.000 0.000 0.302 167 V C -0.385 175.800 176.094 0.150 0.000 1.038 167 V CA -0.595 61.824 62.300 0.198 0.000 0.887 167 V CB 1.473 33.359 31.823 0.105 0.000 0.991 167 V HN 0.806 nan 8.190 nan 0.000 0.434 168 L N 4.517 125.758 121.223 0.030 0.000 2.281 168 L HA 0.576 4.916 4.340 -0.000 0.000 0.285 168 L C -0.233 176.532 176.870 -0.176 0.000 1.074 168 L CA 0.302 54.963 54.840 -0.298 0.000 0.817 168 L CB 1.049 42.892 42.059 -0.360 0.000 1.168 168 L HN 0.804 nan 8.230 nan 0.000 0.434 169 Q N 3.458 123.141 119.800 -0.194 0.000 2.397 169 Q HA 0.451 4.791 4.340 -0.000 0.000 0.260 169 Q C -0.432 175.484 176.000 -0.139 0.000 1.002 169 Q CA -0.082 55.648 55.803 -0.121 0.000 0.716 169 Q CB 1.029 29.726 28.738 -0.069 0.000 1.258 169 Q HN 0.676 nan 8.270 nan 0.000 0.477 170 S N 4.648 120.265 115.700 -0.138 0.000 3.697 170 S HA -0.142 4.328 4.470 -0.000 0.000 0.388 170 S C -0.390 174.090 174.600 -0.199 0.000 0.941 170 S CA 0.895 59.011 58.200 -0.139 0.000 1.247 170 S CB -1.274 61.867 63.200 -0.098 0.000 0.904 170 S HN 0.923 nan 8.310 nan 0.000 0.518 171 D N -1.354 118.880 120.400 -0.277 0.000 3.077 171 D HA -0.208 4.432 4.640 -0.000 0.000 0.217 171 D C -0.128 175.914 176.300 -0.430 0.000 1.162 171 D CA 1.595 55.330 54.000 -0.441 0.000 0.943 171 D CB -0.939 39.603 40.800 -0.429 0.000 1.122 171 D HN 0.653 nan 8.370 nan 0.000 0.413 172 L N 0.126 121.166 121.223 -0.305 0.000 2.436 172 L HA 0.399 4.739 4.340 -0.000 0.000 0.268 172 L C -0.291 176.391 176.870 -0.314 0.000 0.974 172 L CA -0.964 53.749 54.840 -0.212 0.000 0.826 172 L CB 1.537 43.529 42.059 -0.111 0.000 1.291 172 L HN -0.226 nan 8.230 nan 0.000 0.406 173 Y N 0.919 121.029 120.300 -0.317 0.000 2.320 173 Y HA 0.505 5.055 4.550 -0.000 0.000 0.324 173 Y C 0.469 176.120 175.900 -0.415 0.000 1.190 173 Y CA -0.147 57.655 58.100 -0.496 0.000 1.215 173 Y CB 1.946 39.812 38.460 -0.990 0.000 1.221 173 Y HN 0.382 nan 8.280 nan 0.000 0.486 174 T N 4.842 119.438 114.554 0.071 0.000 2.971 174 T HA 0.643 4.993 4.350 -0.000 0.000 0.304 174 T C -1.438 173.404 174.700 0.237 0.000 1.038 174 T CA -0.680 61.526 62.100 0.177 0.000 1.007 174 T CB 1.040 69.976 68.868 0.114 0.000 1.055 174 T HN 0.474 nan 8.240 nan 0.000 0.451 175 L N 0.390 121.784 121.223 0.285 0.000 2.502 175 L HA 1.053 5.393 4.340 -0.000 0.000 0.253 175 L C -0.553 176.450 176.870 0.222 0.000 1.070 175 L CA -0.936 54.055 54.840 0.252 0.000 0.871 175 L CB 1.584 43.807 42.059 0.274 0.000 1.487 175 L HN 0.668 nan 8.230 nan 0.000 0.408 176 S N -0.801 115.060 115.700 0.269 0.000 2.618 176 S HA 0.904 5.374 4.470 -0.000 0.000 0.277 176 S C -0.844 174.016 174.600 0.433 0.000 1.138 176 S CA -0.370 58.000 58.200 0.283 0.000 0.844 176 S CB 1.393 64.716 63.200 0.204 0.000 1.127 176 S HN 1.169 nan 8.310 nan 0.000 0.474 177 S N 0.671 116.619 115.700 0.414 0.000 2.575 177 S HA 0.762 5.232 4.470 -0.000 0.000 0.278 177 S C -0.883 174.031 174.600 0.524 0.000 1.139 177 S CA -0.375 58.109 58.200 0.473 0.000 0.954 177 S CB 1.242 64.706 63.200 0.440 0.000 1.054 177 S HN 1.418 nan 8.310 nan 0.000 0.483 178 S N 2.771 118.692 115.700 0.368 0.000 2.568 178 S HA 0.868 5.338 4.470 -0.000 0.000 0.302 178 S C -0.851 173.615 174.600 -0.224 0.000 1.082 178 S CA -0.717 57.558 58.200 0.126 0.000 1.009 178 S CB 1.622 64.953 63.200 0.217 0.000 1.069 178 S HN 1.044 nan 8.310 nan 0.000 0.500 179 V N 1.684 121.255 119.914 -0.572 0.000 2.760 179 V HA 0.730 4.850 4.120 -0.000 0.000 0.309 179 V C -1.105 174.686 176.094 -0.504 0.000 1.077 179 V CA -0.133 61.706 62.300 -0.767 0.000 0.910 179 V CB 2.244 33.142 31.823 -1.541 0.000 1.008 179 V HN 1.131 nan 8.190 nan 0.000 0.424 180 T N 6.236 120.575 114.554 -0.358 0.000 2.786 180 T HA 0.700 5.050 4.350 -0.000 0.000 0.283 180 T C -0.538 174.037 174.700 -0.209 0.000 0.992 180 T CA -0.279 61.676 62.100 -0.241 0.000 0.954 180 T CB 1.260 70.042 68.868 -0.143 0.000 0.934 180 T HN 1.158 nan 8.240 nan 0.000 0.440 181 V N 1.523 121.331 119.914 -0.178 0.000 3.102 181 V HA 0.799 4.919 4.120 -0.000 0.000 0.312 181 V C -3.143 172.925 176.094 -0.042 0.000 1.135 181 V CA -3.454 58.781 62.300 -0.107 0.000 1.022 181 V CB 1.747 33.510 31.823 -0.101 0.000 1.056 181 V HN 0.447 nan 8.190 nan 0.000 0.436 182 P HA 0.150 nan 4.420 nan 0.000 0.265 182 P C 1.035 178.371 177.300 0.060 0.000 1.193 182 P CA 0.608 63.719 63.100 0.019 0.000 0.765 182 P CB 0.866 32.577 31.700 0.019 0.000 0.823 183 S N 1.272 117.012 115.700 0.067 0.000 2.465 183 S HA -0.171 4.299 4.470 -0.000 0.000 0.241 183 S C 1.663 176.328 174.600 0.109 0.000 1.000 183 S CA 1.457 59.725 58.200 0.112 0.000 0.964 183 S CB -1.193 62.059 63.200 0.086 0.000 0.763 183 S HN 0.513 nan 8.310 nan 0.000 0.512 184 S N 1.451 117.194 115.700 0.072 0.000 2.522 184 S HA -0.029 4.441 4.470 -0.000 0.000 0.227 184 S C 1.601 176.239 174.600 0.064 0.000 0.986 184 S CA 0.775 59.007 58.200 0.054 0.000 0.929 184 S CB -0.931 62.289 63.200 0.034 0.000 0.769 184 S HN 0.779 nan 8.310 nan 0.000 0.529 185 T N -3.705 110.909 114.554 0.099 0.000 3.134 185 T HA 0.366 4.716 4.350 -0.000 0.000 0.260 185 T C -0.567 174.263 174.700 0.218 0.000 1.027 185 T CA -0.722 61.448 62.100 0.116 0.000 0.913 185 T CB -0.567 68.357 68.868 0.094 0.000 1.046 185 T HN 0.557 nan 8.240 nan 0.000 0.553 186 W N 1.243 122.543 121.300 -0.001 0.000 3.573 186 W HA 0.467 5.127 4.660 -0.000 0.000 0.306 186 W C -2.901 173.622 176.519 0.006 0.000 1.227 186 W CA -1.889 55.459 57.345 0.004 0.000 1.212 186 W CB 1.490 30.949 29.460 -0.002 0.000 1.331 186 W HN -0.167 nan 8.180 nan 0.000 0.524 187 P HA -0.067 nan 4.420 nan 0.000 0.247 187 P C 1.558 178.615 177.300 -0.406 0.000 1.225 187 P CA 1.146 63.559 63.100 -1.145 0.000 0.768 187 P CB 0.403 31.471 31.700 -1.053 0.000 1.020 188 S N 0.082 115.672 115.700 -0.184 0.000 2.427 188 S HA -0.163 4.307 4.470 -0.000 0.000 0.231 188 S C 0.964 175.548 174.600 -0.027 0.000 1.045 188 S CA 1.304 59.461 58.200 -0.071 0.000 1.154 188 S CB -0.465 62.728 63.200 -0.010 0.000 1.093 188 S HN 0.093 nan 8.310 nan 0.000 0.422 189 E N 1.801 122.028 120.200 0.045 0.000 2.313 189 E HA 0.279 4.629 4.350 -0.000 0.000 0.272 189 E C 0.068 176.755 176.600 0.145 0.000 1.038 189 E CA -0.150 56.299 56.400 0.082 0.000 0.863 189 E CB 1.023 30.782 29.700 0.098 0.000 1.060 189 E HN 0.645 nan 8.360 nan 0.000 0.402 190 T N -1.679 112.954 114.554 0.131 0.000 2.919 190 T HA 0.349 4.699 4.350 -0.000 0.000 0.302 190 T C 0.229 175.080 174.700 0.251 0.000 1.031 190 T CA -0.727 61.483 62.100 0.184 0.000 1.127 190 T CB 0.534 69.476 68.868 0.124 0.000 0.952 190 T HN 0.113 nan 8.240 nan 0.000 0.540 191 V N 3.514 123.634 119.914 0.343 0.000 2.443 191 V HA 0.482 4.602 4.120 -0.000 0.000 0.293 191 V C 0.056 176.344 176.094 0.323 0.000 1.021 191 V CA -0.694 61.794 62.300 0.313 0.000 0.848 191 V CB 1.752 33.709 31.823 0.223 0.000 0.998 191 V HN 1.175 nan 8.190 nan 0.000 0.424 192 T N 3.421 118.145 114.554 0.284 0.000 2.841 192 T HA 0.308 4.658 4.350 -0.000 0.000 0.283 192 T C -0.488 174.220 174.700 0.013 0.000 1.000 192 T CA -0.337 61.860 62.100 0.161 0.000 0.977 192 T CB 1.541 70.457 68.868 0.080 0.000 0.979 192 T HN 0.751 nan 8.240 nan 0.000 0.446 193 c N 5.181 123.642 118.600 -0.232 0.000 2.325 193 c HA 0.503 5.073 4.570 -0.000 0.000 0.347 193 c C -0.338 173.484 174.090 -0.446 0.000 1.263 193 c CA -0.851 55.032 56.329 -0.743 0.000 1.806 193 c CB -1.245 40.823 42.510 -0.736 0.000 2.405 193 c HN 0.770 nan 8.230 nan 0.000 0.537 194 N N 5.150 123.570 118.700 -0.466 0.000 2.417 194 N HA 0.463 5.203 4.740 -0.000 0.000 0.274 194 N C -1.141 174.205 175.510 -0.273 0.000 0.987 194 N CA -0.267 52.618 53.050 -0.276 0.000 0.912 194 N CB 1.958 40.331 38.487 -0.191 0.000 1.177 194 N HN 0.492 nan 8.380 nan 0.000 0.490 195 V N 1.054 120.839 119.914 -0.214 0.000 2.444 195 V HA 0.682 4.802 4.120 -0.000 0.000 0.294 195 V C -0.208 175.801 176.094 -0.143 0.000 1.022 195 V CA -0.876 61.304 62.300 -0.200 0.000 0.850 195 V CB 1.351 33.041 31.823 -0.221 0.000 0.992 195 V HN 0.772 nan 8.190 nan 0.000 0.426 196 A N 3.119 125.865 122.820 -0.122 0.000 2.331 196 A HA 0.765 5.085 4.320 -0.000 0.000 0.320 196 A C -0.885 176.680 177.584 -0.031 0.000 1.138 196 A CA -0.444 51.550 52.037 -0.071 0.000 0.790 196 A CB 0.734 19.695 19.000 -0.066 0.000 1.206 196 A HN 0.988 nan 8.150 nan 0.000 0.470 197 H N 3.683 122.672 119.070 -0.135 0.000 2.569 197 H HA 0.427 4.983 4.556 -0.000 0.000 0.247 197 H C -2.484 172.799 175.328 -0.075 0.000 1.346 197 H CA -2.016 53.953 56.048 -0.132 0.000 1.502 197 H CB 1.160 30.831 29.762 -0.151 0.000 1.512 197 H HN 0.337 nan 8.280 nan 0.000 0.502 198 P HA -0.240 nan 4.420 nan 0.000 0.216 198 P C 1.416 178.540 177.300 -0.293 0.000 1.154 198 P CA 2.291 65.273 63.100 -0.197 0.000 0.865 198 P CB 0.199 31.819 31.700 -0.133 0.000 0.789 199 A N -0.161 122.352 122.820 -0.511 0.000 1.958 199 A HA -0.226 4.094 4.320 -0.000 0.000 0.221 199 A C 2.061 179.465 177.584 -0.300 0.000 1.178 199 A CA 2.586 54.364 52.037 -0.431 0.000 0.642 199 A CB -1.406 17.282 19.000 -0.520 0.000 0.816 199 A HN 0.387 nan 8.150 nan 0.000 0.453 200 S N -2.464 113.022 115.700 -0.356 0.000 2.602 200 S HA 0.369 4.839 4.470 -0.000 0.000 0.240 200 S C 0.401 174.976 174.600 -0.041 0.000 0.992 200 S CA 0.649 58.808 58.200 -0.068 0.000 0.971 200 S CB -0.229 63.050 63.200 0.133 0.000 0.855 200 S HN 0.748 nan 8.310 nan 0.000 0.481 201 S N 1.197 116.844 115.700 -0.089 0.000 3.559 201 S HA -0.131 4.339 4.470 -0.000 0.000 0.369 201 S C 0.101 174.689 174.600 -0.020 0.000 0.987 201 S CA 1.020 59.189 58.200 -0.051 0.000 1.187 201 S CB -2.083 61.096 63.200 -0.034 0.000 0.914 201 S HN 0.801 nan 8.310 nan 0.000 0.480 202 T N 1.462 116.013 114.554 -0.004 0.000 2.855 202 T HA 0.650 5.000 4.350 -0.000 0.000 0.281 202 T C -0.159 174.538 174.700 -0.005 0.000 1.007 202 T CA -0.714 61.396 62.100 0.018 0.000 1.009 202 T CB 1.713 70.623 68.868 0.070 0.000 0.983 202 T HN 0.222 nan 8.240 nan 0.000 0.455 203 K N 2.336 122.723 120.400 -0.022 0.000 2.652 203 K HA 0.580 4.900 4.320 -0.000 0.000 0.249 203 K C -1.940 174.630 176.600 -0.050 0.000 0.986 203 K CA -0.514 55.748 56.287 -0.041 0.000 0.867 203 K CB 0.961 33.439 32.500 -0.037 0.000 1.201 203 K HN 0.390 nan 8.250 nan 0.000 0.450 204 V N 3.828 123.697 119.914 -0.074 0.000 2.540 204 V HA 0.503 4.623 4.120 -0.000 0.000 0.302 204 V C -0.927 175.109 176.094 -0.097 0.000 1.035 204 V CA -0.822 61.430 62.300 -0.080 0.000 0.873 204 V CB 2.007 33.773 31.823 -0.096 0.000 0.992 204 V HN 0.758 nan 8.190 nan 0.000 0.428 205 D N 3.494 123.850 120.400 -0.074 0.000 2.278 205 D HA 0.520 5.160 4.640 -0.000 0.000 0.245 205 D C -0.533 175.734 176.300 -0.056 0.000 1.052 205 D CA -0.563 53.392 54.000 -0.075 0.000 0.834 205 D CB 2.455 43.228 40.800 -0.045 0.000 1.194 205 D HN 0.296 nan 8.370 nan 0.000 0.481 206 K N 1.672 122.032 120.400 -0.067 0.000 2.579 206 K HA 0.184 4.504 4.320 -0.000 0.000 0.250 206 K C -0.621 175.998 176.600 0.031 0.000 0.952 206 K CA -0.665 55.611 56.287 -0.018 0.000 0.857 206 K CB 1.283 33.764 32.500 -0.031 0.000 1.123 206 K HN 0.130 nan 8.250 nan 0.000 0.433 207 K N 4.721 125.165 120.400 0.073 0.000 2.350 207 K HA 0.203 4.523 4.320 -0.000 0.000 0.279 207 K C -0.293 176.421 176.600 0.190 0.000 1.027 207 K CA -0.467 55.900 56.287 0.133 0.000 0.969 207 K CB 0.516 33.086 32.500 0.116 0.000 0.954 207 K HN 0.487 nan 8.250 nan 0.000 0.474 208 I N 5.593 126.332 120.570 0.282 0.000 2.322 208 I HA 0.104 4.274 4.170 -0.000 0.000 0.292 208 I C 0.010 176.416 176.117 0.482 0.000 1.060 208 I CA -0.279 61.227 61.300 0.343 0.000 1.309 208 I CB 0.525 38.700 38.000 0.291 0.000 1.415 208 I HN 0.327 nan 8.210 nan 0.000 0.492 209 V N 9.501 129.627 119.914 0.354 0.000 2.555 209 V HA 0.570 4.690 4.120 -0.000 0.000 0.302 209 V C -1.907 174.359 176.094 0.287 0.000 1.038 209 V CA -1.682 60.782 62.300 0.273 0.000 0.887 209 V CB 2.058 33.965 31.823 0.140 0.000 0.991 209 V HN 0.602 nan 8.190 nan 0.000 0.434 210 P HA 0.000 nan 4.420 nan 0.000 0.216 210 P CA 0.000 63.196 63.100 0.160 0.000 0.800 210 P CB 0.000 31.660 31.700 -0.067 0.000 0.726