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 3fct_1_C DATA FIRST_RESID 1 DATA SEQUENCE ELVMTQTPKF MSTTVGDRVS ITcKASQNVG TPVAWYQQKP GQSPKLLIYS DATA SEQUENCE ASNRYTGVPD RFTGSGSGTD FTLTISNMQS EDLADYFcQQ YSSYPLTFGG DATA SEQUENCE GTKVEIKRTV AAPSVFIFPP SDEQLKSGTA SVVcLLNNFY PREAKVQWKV DATA SEQUENCE DNALQSGNSQ ESVTEQDSKD STYSLSSTLT LSKADYEKHK VYAcEVTHQG DATA SEQUENCE LSSPVTKSFN RNE 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 0.000 176.597 176.600 -0.005 0.000 1.382 1 E CA 0.000 56.401 56.400 0.001 0.000 0.976 1 E CB 0.000 29.701 29.700 0.001 0.000 0.812 2 L N 3.001 124.213 121.223 -0.019 0.000 2.312 2 L HA 0.319 4.659 4.340 0.001 0.000 0.287 2 L C -0.354 176.501 176.870 -0.025 0.000 1.091 2 L CA -0.382 54.443 54.840 -0.025 0.000 0.846 2 L CB 0.543 42.573 42.059 -0.050 0.000 1.219 2 L HN 0.585 nan 8.230 nan 0.000 0.439 3 V N 4.817 124.728 119.914 -0.005 0.000 2.498 3 V HA 0.464 4.584 4.120 0.001 0.000 0.279 3 V C 0.244 176.343 176.094 0.008 0.000 1.048 3 V CA -0.776 61.528 62.300 0.006 0.000 0.967 3 V CB 1.481 33.318 31.823 0.022 0.000 0.988 3 V HN 0.665 nan 8.190 nan 0.000 0.473 4 M N 4.097 123.701 119.600 0.007 0.000 2.061 4 M HA 0.376 4.857 4.480 0.001 0.000 0.346 4 M C 0.018 176.346 176.300 0.046 0.000 1.112 4 M CA 0.016 55.319 55.300 0.006 0.000 1.021 4 M CB 0.693 33.270 32.600 -0.039 0.000 1.530 4 M HN 0.804 nan 8.290 nan 0.000 0.437 5 T N 3.476 118.067 114.554 0.062 0.000 2.771 5 T HA 0.337 4.688 4.350 0.001 0.000 0.291 5 T C -0.035 174.723 174.700 0.096 0.000 0.954 5 T CA -0.281 61.865 62.100 0.077 0.000 1.045 5 T CB 1.158 70.070 68.868 0.073 0.000 0.917 5 T HN 0.544 nan 8.240 nan 0.000 0.484 6 Q N 2.368 122.229 119.800 0.102 0.000 2.333 6 Q HA 0.576 4.916 4.340 0.001 0.000 0.267 6 Q C -0.971 175.097 176.000 0.114 0.000 1.012 6 Q CA -0.739 55.141 55.803 0.128 0.000 0.824 6 Q CB 1.152 29.968 28.738 0.129 0.000 1.290 6 Q HN 0.793 nan 8.270 nan 0.000 0.449 7 T N 1.466 116.097 114.554 0.129 0.000 2.912 7 T HA 0.646 4.996 4.350 0.001 0.000 0.299 7 T C -2.628 172.128 174.700 0.094 0.000 1.052 7 T CA -1.482 60.679 62.100 0.102 0.000 0.996 7 T CB 1.855 70.778 68.868 0.093 0.000 1.070 7 T HN 0.412 nan 8.240 nan 0.000 0.465 8 P HA 0.466 nan 4.420 nan 0.000 0.333 8 P C -0.006 177.339 177.300 0.075 0.000 1.315 8 P CA -0.441 62.710 63.100 0.084 0.000 0.746 8 P CB 1.500 33.253 31.700 0.088 0.000 1.575 9 K N -2.328 118.147 120.400 0.125 0.000 2.425 9 K HA 0.267 4.588 4.320 0.001 0.000 0.201 9 K C -0.448 176.086 176.600 -0.110 0.000 1.128 9 K CA 0.447 56.776 56.287 0.069 0.000 1.000 9 K CB 0.453 33.097 32.500 0.241 0.000 0.961 9 K HN 0.269 nan 8.250 nan 0.000 0.555 10 F N 0.993 120.960 119.950 0.029 0.000 2.831 10 F HA 0.323 4.851 4.527 0.001 0.000 0.346 10 F C -0.757 175.066 175.800 0.037 0.000 1.224 10 F CA -1.008 57.014 58.000 0.037 0.000 1.048 10 F CB 1.582 40.605 39.000 0.038 0.000 1.339 10 F HN -0.200 nan 8.300 nan 0.000 0.514 11 M N 3.375 123.059 119.600 0.140 0.000 2.181 11 M HA 0.542 5.023 4.480 0.001 0.000 0.323 11 M C -0.587 175.775 176.300 0.104 0.000 1.004 11 M CA -0.253 55.106 55.300 0.099 0.000 0.941 11 M CB 1.572 34.194 32.600 0.037 0.000 1.579 11 M HN 0.325 nan 8.290 nan 0.000 0.427 12 S N 3.225 118.990 115.700 0.108 0.000 2.562 12 S HA 0.870 5.340 4.470 0.001 0.000 0.275 12 S C -0.638 174.004 174.600 0.070 0.000 1.281 12 S CA -0.163 58.104 58.200 0.111 0.000 1.045 12 S CB 0.435 63.709 63.200 0.122 0.000 0.962 12 S HN 0.849 nan 8.310 nan 0.000 0.503 13 T N 2.140 116.731 114.554 0.061 0.000 2.843 13 T HA 0.569 4.920 4.350 0.001 0.000 0.302 13 T C -0.532 174.175 174.700 0.012 0.000 1.232 13 T CA -0.868 61.247 62.100 0.025 0.000 1.009 13 T CB 1.637 70.509 68.868 0.007 0.000 1.254 13 T HN 0.731 nan 8.240 nan 0.000 0.504 14 T N -1.762 112.786 114.554 -0.009 0.000 2.949 14 T HA 0.713 5.063 4.350 0.001 0.000 0.287 14 T C -0.109 174.570 174.700 -0.036 0.000 1.034 14 T CA -0.772 61.311 62.100 -0.028 0.000 1.018 14 T CB 0.899 69.751 68.868 -0.028 0.000 1.135 14 T HN 0.386 nan 8.240 nan 0.000 0.532 15 V N 1.906 121.793 119.914 -0.046 0.000 2.529 15 V HA 0.475 4.596 4.120 0.001 0.000 0.292 15 V C 1.745 177.812 176.094 -0.044 0.000 1.028 15 V CA 1.196 63.469 62.300 -0.045 0.000 1.074 15 V CB -0.129 31.665 31.823 -0.048 0.000 0.958 15 V HN 1.476 nan 8.190 nan 0.000 0.481 16 G N 3.735 112.505 108.800 -0.050 0.000 2.194 16 G HA2 -0.225 3.735 3.960 0.001 0.000 0.236 16 G HA3 -0.225 3.735 3.960 0.001 0.000 0.236 16 G C 0.052 174.920 174.900 -0.054 0.000 0.987 16 G CA 0.237 45.306 45.100 -0.052 0.000 0.635 16 G HN 0.792 nan 8.290 nan 0.000 0.520 17 D N -0.057 120.312 120.400 -0.051 0.000 2.398 17 D HA 0.560 5.200 4.640 0.001 0.000 0.247 17 D C 0.761 177.021 176.300 -0.066 0.000 1.227 17 D CA -0.408 53.562 54.000 -0.049 0.000 0.980 17 D CB 0.399 41.177 40.800 -0.036 0.000 1.106 17 D HN 0.450 nan 8.370 nan 0.000 0.493 18 R N 0.871 121.333 120.500 -0.063 0.000 2.445 18 R HA 0.572 4.913 4.340 0.001 0.000 0.308 18 R C -1.653 174.598 176.300 -0.082 0.000 0.961 18 R CA -0.748 55.303 56.100 -0.080 0.000 0.862 18 R CB 1.084 31.342 30.300 -0.071 0.000 1.144 18 R HN 0.242 nan 8.270 nan 0.000 0.447 19 V N 2.481 122.328 119.914 -0.113 0.000 2.628 19 V HA 0.517 4.638 4.120 0.001 0.000 0.306 19 V C -0.592 175.416 176.094 -0.143 0.000 1.045 19 V CA -0.693 61.533 62.300 -0.123 0.000 0.905 19 V CB 1.854 33.578 31.823 -0.165 0.000 0.997 19 V HN 0.833 nan 8.190 nan 0.000 0.436 20 S N 4.450 120.076 115.700 -0.123 0.000 2.776 20 S HA 0.671 5.141 4.470 0.001 0.000 0.284 20 S C -1.103 173.435 174.600 -0.103 0.000 1.160 20 S CA -0.438 57.688 58.200 -0.122 0.000 1.051 20 S CB 0.440 63.596 63.200 -0.074 0.000 1.037 20 S HN 0.545 nan 8.310 nan 0.000 0.485 21 I N 4.400 124.874 120.570 -0.160 0.000 2.404 21 I HA 0.458 4.628 4.170 0.001 0.000 0.293 21 I C 0.210 176.360 176.117 0.054 0.000 0.992 21 I CA -0.547 60.710 61.300 -0.072 0.000 1.149 21 I CB 2.265 40.184 38.000 -0.135 0.000 1.315 21 I HN 0.653 nan 8.210 nan 0.000 0.446 22 T N 1.916 116.600 114.554 0.216 0.000 2.863 22 T HA 0.588 4.938 4.350 0.001 0.000 0.285 22 T C -0.772 174.166 174.700 0.397 0.000 1.009 22 T CA -0.639 61.666 62.100 0.343 0.000 0.989 22 T CB 1.519 70.502 68.868 0.192 0.000 1.004 22 T HN 0.538 nan 8.240 nan 0.000 0.455 23 c N 3.246 122.113 118.600 0.444 0.000 2.455 23 c HA 0.756 5.326 4.570 0.001 0.000 0.320 23 c C -0.471 173.780 174.090 0.268 0.000 1.226 23 c CA -0.893 55.590 56.329 0.257 0.000 1.569 23 c CB 1.069 43.599 42.510 0.034 0.000 2.200 23 c HN 0.840 nan 8.230 nan 0.000 0.491 24 K N 2.613 123.120 120.400 0.179 0.000 2.425 24 K HA 0.580 4.900 4.320 0.001 0.000 0.259 24 K C -0.205 176.472 176.600 0.129 0.000 0.978 24 K CA 0.025 56.411 56.287 0.166 0.000 0.883 24 K CB 1.560 34.129 32.500 0.115 0.000 1.110 24 K HN 0.797 nan 8.250 nan 0.000 0.436 25 A N 1.564 124.483 122.820 0.165 0.000 2.407 25 A HA 0.192 4.513 4.320 0.001 0.000 0.248 25 A C 1.206 178.833 177.584 0.072 0.000 1.082 25 A CA -0.027 52.070 52.037 0.099 0.000 0.785 25 A CB 0.256 19.334 19.000 0.130 0.000 1.020 25 A HN 0.749 nan 8.150 nan 0.000 0.489 26 S N 0.764 116.489 115.700 0.043 0.000 2.527 26 S HA 0.134 4.605 4.470 0.001 0.000 0.222 26 S C 0.468 175.085 174.600 0.029 0.000 0.985 26 S CA 0.430 58.651 58.200 0.034 0.000 0.921 26 S CB -0.157 63.058 63.200 0.025 0.000 0.772 26 S HN 0.741 nan 8.310 nan 0.000 0.529 27 Q N 0.719 120.537 119.800 0.029 0.000 2.391 27 Q HA 0.304 4.644 4.340 0.001 0.000 0.279 27 Q C -1.384 174.636 176.000 0.033 0.000 1.028 27 Q CA -0.590 55.227 55.803 0.023 0.000 0.836 27 Q CB 1.383 30.125 28.738 0.008 0.000 1.414 27 Q HN 0.409 nan 8.270 nan 0.000 0.397 28 N N 0.731 119.450 118.700 0.032 0.000 2.356 28 N HA -0.030 4.711 4.740 0.001 0.000 0.252 28 N C 0.625 176.152 175.510 0.029 0.000 1.241 28 N CA 0.217 53.293 53.050 0.044 0.000 0.861 28 N CB 0.758 39.259 38.487 0.023 0.000 1.075 28 N HN 0.488 nan 8.380 nan 0.000 0.461 29 V N 0.906 120.857 119.914 0.061 0.000 3.151 29 V HA 0.495 4.615 4.120 0.001 0.000 0.241 29 V C 1.273 177.363 176.094 -0.006 0.000 1.173 29 V CA 1.077 63.371 62.300 -0.009 0.000 1.154 29 V CB -0.448 31.334 31.823 -0.068 0.000 0.898 29 V HN 0.984 nan 8.190 nan 0.000 0.473 30 G N 0.342 109.191 108.800 0.083 0.000 3.185 30 G HA2 -0.244 3.717 3.960 0.001 0.000 0.242 30 G HA3 -0.244 3.717 3.960 0.001 0.000 0.242 30 G C 0.791 175.754 174.900 0.105 0.000 1.754 30 G CA 0.962 46.091 45.100 0.049 0.000 1.225 30 G HN 0.895 nan 8.290 nan 0.000 0.539 31 T N 2.192 116.758 114.554 0.019 0.000 2.966 31 T HA 0.381 4.732 4.350 0.001 0.000 0.254 31 T C -2.346 172.302 174.700 -0.086 0.000 0.961 31 T CA 1.054 63.182 62.100 0.047 0.000 0.915 31 T CB 0.134 69.012 68.868 0.016 0.000 1.186 31 T HN 0.290 nan 8.240 nan 0.000 0.505 32 P HA 0.276 nan 4.420 nan 0.000 0.258 32 P C -1.269 175.635 177.300 -0.660 0.000 1.563 32 P CA 0.330 62.934 63.100 -0.827 0.000 1.241 32 P CB 0.149 31.140 31.700 -1.181 0.000 1.811 33 V N 2.323 122.126 119.914 -0.185 0.000 2.841 33 V HA 0.809 4.929 4.120 0.001 0.000 0.310 33 V C -0.144 176.000 176.094 0.083 0.000 1.090 33 V CA -0.825 61.384 62.300 -0.152 0.000 0.930 33 V CB 2.329 33.789 31.823 -0.605 0.000 1.014 33 V HN 0.352 nan 8.190 nan 0.000 0.425 34 A N 2.966 125.783 122.820 -0.006 0.000 2.469 34 A HA 0.973 5.293 4.320 0.001 0.000 0.299 34 A C -2.153 175.298 177.584 -0.221 0.000 1.098 34 A CA -0.580 51.432 52.037 -0.041 0.000 0.737 34 A CB 1.534 20.474 19.000 -0.100 0.000 1.312 34 A HN 0.772 nan 8.150 nan 0.000 0.414 35 W N -0.339 120.865 121.300 -0.160 0.000 2.819 35 W HA 0.695 5.356 4.660 0.001 0.000 0.337 35 W C -1.220 175.146 176.519 -0.255 0.000 1.077 35 W CA -0.023 57.315 57.345 -0.012 0.000 1.226 35 W CB 1.524 31.040 29.460 0.094 0.000 1.419 35 W HN 0.629 nan 8.180 nan 0.000 0.502 36 Y N 0.626 121.151 120.300 0.375 0.000 2.598 36 Y HA 0.482 5.032 4.550 0.000 0.000 0.340 36 Y C -0.154 175.822 175.900 0.128 0.000 1.038 36 Y CA -1.542 56.661 58.100 0.171 0.000 1.100 36 Y CB 1.989 40.481 38.460 0.054 0.000 1.281 36 Y HN 0.347 nan 8.280 nan 0.000 0.488 37 Q N 1.859 121.707 119.800 0.080 0.000 2.353 37 Q HA 0.450 4.790 4.340 0.001 0.000 0.268 37 Q C -1.673 174.229 176.000 -0.163 0.000 1.045 37 Q CA -0.870 54.778 55.803 -0.258 0.000 0.811 37 Q CB 2.092 30.602 28.738 -0.379 0.000 1.305 37 Q HN 0.792 nan 8.270 nan 0.000 0.447 38 Q N 3.718 123.400 119.800 -0.197 0.000 2.337 38 Q HA 0.341 4.682 4.340 0.001 0.000 0.260 38 Q C -1.473 174.470 176.000 -0.095 0.000 0.982 38 Q CA -0.496 55.251 55.803 -0.094 0.000 0.734 38 Q CB 1.416 30.149 28.738 -0.008 0.000 1.272 38 Q HN 0.583 nan 8.270 nan 0.000 0.461 39 K N 3.628 123.976 120.400 -0.086 0.000 2.098 39 K HA 0.448 4.769 4.320 0.001 0.000 0.257 39 K C -2.309 174.274 176.600 -0.028 0.000 0.999 39 K CA -1.780 54.476 56.287 -0.053 0.000 0.924 39 K CB 0.721 33.196 32.500 -0.041 0.000 1.028 39 K HN 0.462 nan 8.250 nan 0.000 0.466 40 P HA -0.057 nan 4.420 nan 0.000 0.268 40 P C 0.328 177.623 177.300 -0.008 0.000 1.204 40 P CA 0.489 63.589 63.100 0.001 0.000 0.768 40 P CB 0.554 32.265 31.700 0.019 0.000 0.842 41 G N 1.598 110.390 108.800 -0.012 0.000 2.143 41 G HA2 -0.223 3.737 3.960 0.001 0.000 0.248 41 G HA3 -0.223 3.737 3.960 0.001 0.000 0.248 41 G C -0.041 174.843 174.900 -0.027 0.000 0.991 41 G CA 0.015 45.104 45.100 -0.017 0.000 0.689 41 G HN 0.658 nan 8.290 nan 0.000 0.522 42 Q N -1.079 118.699 119.800 -0.037 0.000 2.605 42 Q HA 0.685 5.025 4.340 0.001 0.000 0.296 42 Q C -0.444 175.515 176.000 -0.068 0.000 1.056 42 Q CA -0.622 55.153 55.803 -0.047 0.000 0.778 42 Q CB 1.731 30.443 28.738 -0.044 0.000 1.497 42 Q HN 0.239 nan 8.270 nan 0.000 0.443 43 S N 0.949 116.602 115.700 -0.077 0.000 2.722 43 S HA 0.569 5.039 4.470 0.001 0.000 0.292 43 S C -2.468 172.063 174.600 -0.116 0.000 1.135 43 S CA -1.103 57.032 58.200 -0.108 0.000 1.003 43 S CB 0.905 64.045 63.200 -0.099 0.000 1.067 43 S HN 0.329 nan 8.310 nan 0.000 0.546 44 P HA 0.275 nan 4.420 nan 0.000 0.271 44 P C -1.017 176.255 177.300 -0.046 0.000 1.216 44 P CA -0.285 62.731 63.100 -0.141 0.000 0.776 44 P CB 0.359 31.870 31.700 -0.315 0.000 0.881 45 K N 1.887 122.299 120.400 0.020 0.000 2.316 45 K HA 0.478 4.799 4.320 0.001 0.000 0.251 45 K C -0.877 175.751 176.600 0.048 0.000 0.934 45 K CA -1.183 55.106 56.287 0.004 0.000 0.802 45 K CB 1.503 33.974 32.500 -0.048 0.000 1.171 45 K HN 0.215 nan 8.250 nan 0.000 0.426 46 L N 3.500 124.659 121.223 -0.108 0.000 2.418 46 L HA 0.042 4.382 4.340 0.001 0.000 0.274 46 L C 0.119 176.847 176.870 -0.237 0.000 1.135 46 L CA 0.185 54.830 54.840 -0.326 0.000 0.870 46 L CB 0.236 41.935 42.059 -0.599 0.000 1.154 46 L HN 0.711 nan 8.230 nan 0.000 0.462 47 L N 5.647 126.768 121.223 -0.170 0.000 2.356 47 L HA 0.399 4.739 4.340 0.001 0.000 0.193 47 L C 0.193 177.135 176.870 0.121 0.000 1.087 47 L CA 0.878 55.702 54.840 -0.028 0.000 0.817 47 L CB 0.017 42.048 42.059 -0.047 0.000 1.035 47 L HN 0.530 nan 8.230 nan 0.000 0.482 48 I N -1.637 119.016 120.570 0.138 0.000 2.730 48 I HA 0.353 4.524 4.170 0.001 0.000 0.298 48 I C -1.097 175.172 176.117 0.253 0.000 1.089 48 I CA -0.810 60.637 61.300 0.244 0.000 1.041 48 I CB 2.094 40.263 38.000 0.281 0.000 1.235 48 I HN 0.118 nan 8.210 nan 0.000 0.423 49 Y N 2.226 122.593 120.300 0.111 0.000 2.615 49 Y HA 0.636 5.187 4.550 0.000 0.000 0.341 49 Y C 0.464 176.479 175.900 0.193 0.000 1.089 49 Y CA -1.816 56.352 58.100 0.113 0.000 1.049 49 Y CB 1.214 39.704 38.460 0.050 0.000 1.296 49 Y HN 0.579 nan 8.280 nan 0.000 0.470 50 S N 0.671 116.514 115.700 0.239 0.000 3.641 50 S HA -0.091 4.379 4.470 0.001 0.000 0.346 50 S C 0.963 175.572 174.600 0.016 0.000 1.074 50 S CA 1.628 59.872 58.200 0.073 0.000 1.026 50 S CB -1.734 61.412 63.200 -0.090 0.000 0.908 50 S HN 2.695 nan 8.310 nan 0.000 0.479 51 A N -0.941 121.945 122.820 0.110 0.000 1.470 51 A HA -0.295 4.025 4.320 0.001 0.000 0.224 51 A C 1.657 179.367 177.584 0.210 0.000 0.453 51 A CA 2.189 54.353 52.037 0.211 0.000 1.102 51 A CB -2.479 16.654 19.000 0.222 0.000 1.462 51 A HN 2.249 nan 8.150 nan 0.000 0.719 52 S N -1.049 114.696 115.700 0.075 0.000 2.787 52 S HA 0.349 4.820 4.470 0.001 0.000 0.255 52 S C -0.106 174.477 174.600 -0.029 0.000 1.051 52 S CA 0.544 58.778 58.200 0.056 0.000 1.124 52 S CB -0.225 63.005 63.200 0.049 0.000 1.104 52 S HN 0.612 nan 8.310 nan 0.000 0.623 53 N N 3.411 121.998 118.700 -0.188 0.000 2.402 53 N HA 0.238 4.978 4.740 0.001 0.000 0.259 53 N C -0.262 175.178 175.510 -0.118 0.000 1.167 53 N CA -0.140 52.735 53.050 -0.292 0.000 0.949 53 N CB 0.466 38.503 38.487 -0.750 0.000 1.212 53 N HN 0.382 nan 8.380 nan 0.000 0.493 54 R N 2.301 122.835 120.500 0.057 0.000 2.570 54 R HA -0.016 4.325 4.340 0.001 0.000 0.277 54 R C -0.483 176.000 176.300 0.306 0.000 1.039 54 R CA -0.196 56.009 56.100 0.176 0.000 1.065 54 R CB 0.259 30.641 30.300 0.137 0.000 0.964 54 R HN 0.458 nan 8.270 nan 0.000 0.428 55 Y N 3.079 123.517 120.300 0.229 0.000 2.336 55 Y HA 0.014 4.565 4.550 0.000 0.000 0.331 55 Y C 0.197 176.171 175.900 0.124 0.000 1.211 55 Y CA 0.064 58.290 58.100 0.211 0.000 1.346 55 Y CB 0.796 39.318 38.460 0.104 0.000 1.271 55 Y HN 0.736 nan 8.280 nan 0.000 0.538 56 T N 1.984 116.207 114.554 -0.552 0.000 2.908 56 T HA 0.390 4.740 4.350 0.001 0.000 0.301 56 T C 1.019 175.536 174.700 -0.304 0.000 1.019 56 T CA 0.416 62.281 62.100 -0.391 0.000 1.152 56 T CB 0.260 68.873 68.868 -0.425 0.000 0.966 56 T HN 1.471 nan 8.240 nan 0.000 0.540 57 G N 2.153 110.903 108.800 -0.084 0.000 2.284 57 G HA2 -0.224 3.737 3.960 0.001 0.000 0.216 57 G HA3 -0.224 3.737 3.960 0.001 0.000 0.216 57 G C 0.097 175.046 174.900 0.082 0.000 1.009 57 G CA -0.252 44.850 45.100 0.003 0.000 0.625 57 G HN 1.074 nan 8.290 nan 0.000 0.501 58 V N 3.667 123.656 119.914 0.124 0.000 2.572 58 V HA 0.380 4.500 4.120 0.001 0.000 0.291 58 V C -1.082 175.144 176.094 0.220 0.000 1.039 58 V CA -0.684 61.727 62.300 0.185 0.000 1.055 58 V CB 1.020 32.961 31.823 0.197 0.000 0.969 58 V HN 0.240 nan 8.190 nan 0.000 0.482 59 P HA 0.042 nan 4.420 nan 0.000 0.269 59 P C 0.323 177.735 177.300 0.186 0.000 1.217 59 P CA -0.154 63.072 63.100 0.210 0.000 0.783 59 P CB 0.392 32.217 31.700 0.208 0.000 0.898 60 D N 1.924 122.367 120.400 0.070 0.000 2.363 60 D HA -0.118 4.523 4.640 0.001 0.000 0.226 60 D C 1.197 177.477 176.300 -0.034 0.000 1.020 60 D CA 0.536 54.560 54.000 0.039 0.000 0.892 60 D CB -0.383 40.426 40.800 0.015 0.000 0.900 60 D HN 0.451 nan 8.370 nan 0.000 0.531 61 R N -0.499 119.914 120.500 -0.145 0.000 2.280 61 R HA 0.053 4.394 4.340 0.001 0.000 0.207 61 R C -0.086 175.975 176.300 -0.399 0.000 1.043 61 R CA 0.115 56.036 56.100 -0.298 0.000 1.006 61 R CB -0.566 29.491 30.300 -0.405 0.000 0.885 61 R HN -0.024 nan 8.270 nan 0.000 0.467 62 F N 1.742 121.678 119.950 -0.024 0.000 2.411 62 F HA 0.340 4.867 4.527 0.001 0.000 0.355 62 F C 0.018 175.787 175.800 -0.051 0.000 1.117 62 F CA -0.198 57.774 58.000 -0.045 0.000 1.139 62 F CB 1.866 40.873 39.000 0.012 0.000 1.120 62 F HN -0.183 nan 8.300 nan 0.000 0.493 63 T N 2.266 116.842 114.554 0.036 0.000 2.881 63 T HA 0.657 5.008 4.350 0.001 0.000 0.290 63 T C 0.054 174.724 174.700 -0.050 0.000 1.000 63 T CA -0.896 61.206 62.100 0.003 0.000 0.978 63 T CB 1.692 70.544 68.868 -0.027 0.000 0.997 63 T HN 0.769 nan 8.240 nan 0.000 0.443 64 G N 1.281 110.088 108.800 0.010 0.000 2.441 64 G HA2 0.766 4.726 3.960 0.001 0.000 0.334 64 G HA3 0.766 4.726 3.960 0.001 0.000 0.334 64 G C -0.799 174.165 174.900 0.108 0.000 1.161 64 G CA -0.682 44.450 45.100 0.053 0.000 0.935 64 G HN 1.039 nan 8.290 nan 0.000 0.488 65 S N -1.457 114.355 115.700 0.186 0.000 2.611 65 S HA 0.856 5.326 4.470 0.001 0.000 0.270 65 S C -0.467 174.219 174.600 0.145 0.000 1.131 65 S CA -0.093 58.186 58.200 0.131 0.000 0.826 65 S CB 1.440 64.668 63.200 0.046 0.000 1.095 65 S HN 2.591 nan 8.310 nan 0.000 0.461 66 G N 0.547 109.350 108.800 0.006 0.000 2.326 66 G HA2 0.407 4.367 3.960 0.001 0.000 0.478 66 G HA3 0.407 4.367 3.960 0.001 0.000 0.478 66 G C -0.294 174.396 174.900 -0.350 0.000 1.551 66 G CA -0.099 44.861 45.100 -0.233 0.000 0.946 66 G HN 0.996 nan 8.290 nan 0.000 0.671 67 S N -0.198 115.236 115.700 -0.443 0.000 2.215 67 S HA 0.481 4.951 4.470 0.001 0.000 0.153 67 S C 2.072 176.470 174.600 -0.337 0.000 1.352 67 S CA 1.108 59.130 58.200 -0.298 0.000 2.310 67 S CB -0.196 62.885 63.200 -0.198 0.000 0.348 67 S HN 1.753 nan 8.310 nan 0.000 0.354 68 G N -0.915 107.753 108.800 -0.220 0.000 3.062 68 G HA2 0.263 4.223 3.960 0.001 0.000 0.228 68 G HA3 0.263 4.223 3.960 0.001 0.000 0.228 68 G C 0.702 175.674 174.900 0.120 0.000 1.094 68 G CA 0.209 45.315 45.100 0.009 0.000 0.782 68 G HN 0.532 nan 8.290 nan 0.000 0.541 69 T N 0.099 114.606 114.554 -0.078 0.000 2.992 69 T HA 0.201 4.551 4.350 0.001 0.000 0.255 69 T C -0.541 174.182 174.700 0.040 0.000 0.938 69 T CA -0.106 62.058 62.100 0.107 0.000 0.895 69 T CB 0.811 69.706 68.868 0.043 0.000 1.221 69 T HN 0.067 nan 8.240 nan 0.000 0.512 70 D N 1.123 121.292 120.400 -0.384 0.000 2.391 70 D HA 0.559 5.199 4.640 0.001 0.000 0.245 70 D C -1.180 174.700 176.300 -0.699 0.000 1.069 70 D CA -0.189 53.643 54.000 -0.280 0.000 0.831 70 D CB 1.653 42.356 40.800 -0.162 0.000 1.204 70 D HN 0.134 nan 8.370 nan 0.000 0.503 71 F N 0.004 120.043 119.950 0.148 0.000 2.599 71 F HA 0.520 5.047 4.527 0.000 0.000 0.311 71 F C 0.360 176.399 175.800 0.399 0.000 1.076 71 F CA -0.583 57.574 58.000 0.261 0.000 0.937 71 F CB 2.422 41.571 39.000 0.248 0.000 1.282 71 F HN -0.049 nan 8.300 nan 0.000 0.460 72 T N 2.498 117.381 114.554 0.548 0.000 2.923 72 T HA 0.589 4.940 4.350 0.001 0.000 0.311 72 T C -2.005 172.608 174.700 -0.145 0.000 1.183 72 T CA -0.506 61.735 62.100 0.234 0.000 1.020 72 T CB 2.098 71.010 68.868 0.072 0.000 1.165 72 T HN 0.497 nan 8.240 nan 0.000 0.482 73 L N 2.441 123.255 121.223 -0.681 0.000 2.349 73 L HA 0.751 5.092 4.340 0.001 0.000 0.278 73 L C -0.724 175.856 176.870 -0.484 0.000 0.996 73 L CA 0.115 54.404 54.840 -0.919 0.000 0.825 73 L CB 1.653 42.654 42.059 -1.763 0.000 1.243 73 L HN 0.677 nan 8.230 nan 0.000 0.412 74 T N 6.255 120.632 114.554 -0.294 0.000 2.829 74 T HA 0.596 4.946 4.350 0.001 0.000 0.280 74 T C -0.113 174.469 174.700 -0.198 0.000 0.999 74 T CA -0.163 61.810 62.100 -0.213 0.000 0.983 74 T CB 1.166 69.947 68.868 -0.145 0.000 0.968 74 T HN 0.445 nan 8.240 nan 0.000 0.446 75 I N 2.878 123.316 120.570 -0.220 0.000 2.337 75 I HA 0.171 4.341 4.170 0.001 0.000 0.285 75 I C 1.398 177.377 176.117 -0.230 0.000 1.041 75 I CA -0.352 60.779 61.300 -0.282 0.000 1.199 75 I CB 1.257 39.093 38.000 -0.273 0.000 1.370 75 I HN 0.652 nan 8.210 nan 0.000 0.470 76 S N 4.349 119.915 115.700 -0.224 0.000 2.380 76 S HA -0.195 4.276 4.470 0.001 0.000 0.229 76 S C 0.487 175.001 174.600 -0.144 0.000 1.043 76 S CA 1.637 59.741 58.200 -0.160 0.000 1.038 76 S CB -0.285 62.827 63.200 -0.146 0.000 0.872 76 S HN 0.730 nan 8.310 nan 0.000 0.456 77 N N -0.137 118.459 118.700 -0.174 0.000 2.629 77 N HA 0.286 5.027 4.740 0.001 0.000 0.277 77 N C -1.320 174.101 175.510 -0.148 0.000 1.188 77 N CA -0.319 52.651 53.050 -0.135 0.000 0.835 77 N CB 1.090 39.512 38.487 -0.107 0.000 1.420 77 N HN 0.047 nan 8.380 nan 0.000 0.542 78 M N 2.273 121.802 119.600 -0.120 0.000 2.290 78 M HA -0.021 4.460 4.480 0.001 0.000 0.356 78 M C -0.541 175.720 176.300 -0.064 0.000 1.448 78 M CA 1.019 56.265 55.300 -0.090 0.000 0.993 78 M CB 0.024 32.588 32.600 -0.059 0.000 1.934 78 M HN 0.429 nan 8.290 nan 0.000 0.461 79 Q N 2.353 122.128 119.800 -0.042 0.000 2.348 79 Q HA 0.372 4.712 4.340 0.001 0.000 0.271 79 Q C 1.066 177.070 176.000 0.007 0.000 1.067 79 Q CA -0.064 55.727 55.803 -0.021 0.000 0.839 79 Q CB 1.661 30.388 28.738 -0.018 0.000 1.354 79 Q HN 0.955 nan 8.270 nan 0.000 0.447 80 S N 0.984 116.681 115.700 -0.005 0.000 2.389 80 S HA -0.258 4.213 4.470 0.001 0.000 0.231 80 S C 1.305 175.916 174.600 0.018 0.000 1.052 80 S CA 2.028 60.223 58.200 -0.007 0.000 1.053 80 S CB -0.269 62.918 63.200 -0.022 0.000 0.886 80 S HN 0.806 nan 8.310 nan 0.000 0.456 81 E N 1.268 121.490 120.200 0.038 0.000 2.502 81 E HA -0.011 4.339 4.350 0.001 0.000 0.194 81 E C 0.152 176.822 176.600 0.117 0.000 1.062 81 E CA 0.484 56.921 56.400 0.061 0.000 0.867 81 E CB -0.387 29.349 29.700 0.059 0.000 0.888 81 E HN 0.557 nan 8.360 nan 0.000 0.510 82 D N 1.303 121.792 120.400 0.149 0.000 2.339 82 D HA 0.069 4.710 4.640 0.001 0.000 0.217 82 D C 0.641 177.107 176.300 0.278 0.000 1.050 82 D CA -0.080 54.085 54.000 0.275 0.000 0.856 82 D CB 0.134 41.101 40.800 0.278 0.000 0.922 82 D HN 0.270 nan 8.370 nan 0.000 0.518 83 L N -0.341 120.979 121.223 0.162 0.000 2.410 83 L HA 0.571 4.911 4.340 0.001 0.000 0.273 83 L C -0.033 176.908 176.870 0.118 0.000 1.144 83 L CA -0.310 54.620 54.840 0.149 0.000 0.863 83 L CB 0.793 42.900 42.059 0.081 0.000 1.140 83 L HN -0.077 nan 8.230 nan 0.000 0.463 84 A N 2.234 125.135 122.820 0.134 0.000 2.462 84 A HA 0.554 4.875 4.320 0.001 0.000 0.299 84 A C -1.693 175.873 177.584 -0.031 0.000 1.047 84 A CA -0.701 51.325 52.037 -0.017 0.000 0.581 84 A CB -0.186 18.703 19.000 -0.184 0.000 1.466 84 A HN 0.660 nan 8.150 nan 0.000 0.616 85 D N -0.368 119.948 120.400 -0.140 0.000 2.163 85 D HA 0.673 5.314 4.640 0.001 0.000 0.248 85 D C -1.491 174.654 176.300 -0.259 0.000 1.035 85 D CA 0.647 54.572 54.000 -0.125 0.000 0.872 85 D CB 0.903 41.701 40.800 -0.004 0.000 1.183 85 D HN 0.349 nan 8.370 nan 0.000 0.445 86 Y N 0.990 121.180 120.300 -0.183 0.000 2.425 86 Y HA 0.569 5.119 4.550 0.000 0.000 0.344 86 Y C -0.764 175.059 175.900 -0.128 0.000 0.969 86 Y CA -0.889 57.224 58.100 0.021 0.000 1.052 86 Y CB 1.170 39.674 38.460 0.073 0.000 1.215 86 Y HN 0.218 nan 8.280 nan 0.000 0.451 87 F N 1.681 121.850 119.950 0.365 0.000 2.576 87 F HA 0.646 5.173 4.527 0.001 0.000 0.313 87 F C -0.025 175.999 175.800 0.373 0.000 1.078 87 F CA -1.365 56.808 58.000 0.289 0.000 0.921 87 F CB 1.253 40.288 39.000 0.059 0.000 1.232 87 F HN 0.612 nan 8.300 nan 0.000 0.459 88 c N 1.178 119.940 118.600 0.269 0.000 2.407 88 c HA 0.914 5.484 4.570 0.001 0.000 0.366 88 c C -0.640 173.477 174.090 0.045 0.000 1.213 88 c CA -0.433 55.714 56.329 -0.305 0.000 2.011 88 c CB 1.583 43.358 42.510 -1.225 0.000 2.306 88 c HN 0.954 nan 8.230 nan 0.000 0.527 89 Q N 0.731 120.467 119.800 -0.106 0.000 2.435 89 Q HA 0.424 4.764 4.340 0.001 0.000 0.282 89 Q C -1.923 173.979 176.000 -0.163 0.000 1.020 89 Q CA -0.228 55.560 55.803 -0.025 0.000 0.820 89 Q CB 2.099 30.959 28.738 0.203 0.000 1.436 89 Q HN 0.930 nan 8.270 nan 0.000 0.395 90 Q N 2.537 122.227 119.800 -0.183 0.000 2.337 90 Q HA 0.251 4.591 4.340 0.001 0.000 0.266 90 Q C -1.667 174.302 176.000 -0.052 0.000 1.023 90 Q CA -0.352 55.340 55.803 -0.185 0.000 0.829 90 Q CB 1.211 29.809 28.738 -0.232 0.000 1.306 90 Q HN 0.818 nan 8.270 nan 0.000 0.449 91 Y N 1.296 121.463 120.300 -0.222 0.000 2.712 91 Y HA 0.337 4.888 4.550 0.000 0.000 0.250 91 Y C 0.513 176.270 175.900 -0.239 0.000 1.101 91 Y CA 0.029 57.997 58.100 -0.220 0.000 1.118 91 Y CB -0.164 38.205 38.460 -0.152 0.000 1.203 91 Y HN 0.482 nan 8.280 nan 0.000 0.587 92 S N -0.320 115.189 115.700 -0.318 0.000 2.470 92 S HA 0.240 4.710 4.470 0.001 0.000 0.222 92 S C 0.595 175.032 174.600 -0.272 0.000 1.024 92 S CA 0.469 58.486 58.200 -0.305 0.000 0.931 92 S CB -0.256 62.796 63.200 -0.245 0.000 0.791 92 S HN 0.477 nan 8.310 nan 0.000 0.513 93 S N 0.147 115.692 115.700 -0.258 0.000 2.548 93 S HA 0.666 5.136 4.470 0.001 0.000 0.276 93 S C -1.315 173.168 174.600 -0.195 0.000 1.129 93 S CA -0.892 57.171 58.200 -0.227 0.000 0.931 93 S CB 0.562 63.697 63.200 -0.108 0.000 1.068 93 S HN 0.197 nan 8.310 nan 0.000 0.480 94 Y N 2.985 123.267 120.300 -0.030 0.000 2.346 94 Y HA 0.461 5.011 4.550 0.000 0.000 0.330 94 Y C -1.219 174.659 175.900 -0.038 0.000 1.178 94 Y CA -1.416 56.663 58.100 -0.035 0.000 1.331 94 Y CB 0.135 38.580 38.460 -0.025 0.000 1.253 94 Y HN 0.565 nan 8.280 nan 0.000 0.529 95 P HA 0.207 nan 4.420 nan 0.000 0.276 95 P C -1.133 176.192 177.300 0.041 0.000 1.244 95 P CA -0.524 62.656 63.100 0.133 0.000 0.801 95 P CB 1.088 32.813 31.700 0.042 0.000 1.006 96 L N 1.151 122.384 121.223 0.015 0.000 2.461 96 L HA 0.253 4.593 4.340 0.001 0.000 0.272 96 L C 1.150 177.854 176.870 -0.276 0.000 1.197 96 L CA 1.105 55.858 54.840 -0.145 0.000 0.836 96 L CB -0.309 41.642 42.059 -0.180 0.000 1.105 96 L HN 0.442 nan 8.230 nan 0.000 0.477 97 T N 1.646 115.998 114.554 -0.336 0.000 2.924 97 T HA 0.700 5.050 4.350 0.001 0.000 0.291 97 T C -0.856 173.580 174.700 -0.439 0.000 1.045 97 T CA -0.324 61.591 62.100 -0.309 0.000 1.015 97 T CB 1.176 69.961 68.868 -0.138 0.000 1.103 97 T HN 0.055 nan 8.240 nan 0.000 0.496 98 F N 0.438 120.375 119.950 -0.022 0.000 2.546 98 F HA 0.663 5.190 4.527 0.001 0.000 0.320 98 F C 0.941 176.769 175.800 0.047 0.000 1.076 98 F CA -0.962 57.039 58.000 0.001 0.000 0.928 98 F CB 1.492 40.479 39.000 -0.022 0.000 1.189 98 F HN 0.735 nan 8.300 nan 0.000 0.465 99 G N 0.117 109.099 108.800 0.305 0.000 2.599 99 G HA2 0.395 4.356 3.960 0.001 0.000 0.264 99 G HA3 0.395 4.356 3.960 0.001 0.000 0.264 99 G C 0.965 176.021 174.900 0.261 0.000 1.200 99 G CA -0.225 44.994 45.100 0.198 0.000 0.896 99 G HN 0.937 nan 8.290 nan 0.000 0.536 100 G N -1.119 107.779 108.800 0.163 0.000 2.559 100 G HA2 0.435 4.396 3.960 0.001 0.000 0.216 100 G HA3 0.435 4.396 3.960 0.001 0.000 0.216 100 G C 1.066 175.991 174.900 0.041 0.000 1.126 100 G CA 0.996 46.181 45.100 0.142 0.000 0.778 100 G HN 1.998 nan 8.290 nan 0.000 0.543 101 G N -1.865 106.877 108.800 -0.097 0.000 2.716 101 G HA2 0.105 4.066 3.960 0.001 0.000 0.686 101 G HA3 0.105 4.066 3.960 0.001 0.000 0.686 101 G C -0.506 174.163 174.900 -0.384 0.000 1.337 101 G CA -0.320 44.402 45.100 -0.630 0.000 0.829 101 G HN 0.660 nan 8.290 nan 0.000 0.599 102 T N 1.503 115.836 114.554 -0.368 0.000 2.848 102 T HA 0.565 4.916 4.350 0.001 0.000 0.285 102 T C 0.158 174.718 174.700 -0.233 0.000 0.995 102 T CA -0.579 61.391 62.100 -0.217 0.000 0.970 102 T CB 1.802 70.637 68.868 -0.055 0.000 0.976 102 T HN 0.708 nan 8.240 nan 0.000 0.441 103 K N 2.395 122.581 120.400 -0.357 0.000 2.201 103 K HA 0.594 4.914 4.320 0.001 0.000 0.278 103 K C -1.058 175.487 176.600 -0.092 0.000 1.027 103 K CA -0.489 55.632 56.287 -0.277 0.000 0.909 103 K CB 0.696 32.872 32.500 -0.539 0.000 1.062 103 K HN 0.329 nan 8.250 nan 0.000 0.465 104 V N 3.906 123.854 119.914 0.056 0.000 2.378 104 V HA 0.329 4.449 4.120 0.001 0.000 0.288 104 V C -0.474 175.691 176.094 0.119 0.000 1.016 104 V CA -0.708 61.652 62.300 0.100 0.000 0.840 104 V CB 1.296 33.211 31.823 0.154 0.000 0.994 104 V HN 0.814 nan 8.190 nan 0.000 0.431 105 E N 3.620 123.895 120.200 0.125 0.000 2.281 105 E HA 0.686 5.036 4.350 0.001 0.000 0.262 105 E C -1.209 175.468 176.600 0.129 0.000 0.933 105 E CA -0.605 55.888 56.400 0.155 0.000 0.809 105 E CB 2.023 31.858 29.700 0.224 0.000 1.242 105 E HN 0.592 nan 8.360 nan 0.000 0.418 106 I N 2.371 123.014 120.570 0.121 0.000 2.404 106 I HA 0.324 4.495 4.170 0.001 0.000 0.293 106 I C -0.559 175.603 176.117 0.076 0.000 0.992 106 I CA -1.061 60.275 61.300 0.060 0.000 1.149 106 I CB 1.592 39.582 38.000 -0.017 0.000 1.315 106 I HN 0.272 nan 8.210 nan 0.000 0.446 107 K N 7.459 127.883 120.400 0.040 0.000 2.183 107 K HA 0.555 4.875 4.320 0.001 0.000 0.274 107 K C -0.631 175.852 176.600 -0.194 0.000 1.009 107 K CA -0.333 55.976 56.287 0.037 0.000 0.888 107 K CB 0.885 33.452 32.500 0.112 0.000 1.078 107 K HN 0.693 nan 8.250 nan 0.000 0.459 108 R N 0.241 120.415 120.500 -0.543 0.000 2.962 108 R HA 0.550 4.891 4.340 0.001 0.000 0.256 108 R C -0.768 175.332 176.300 -0.334 0.000 1.199 108 R CA -0.951 54.881 56.100 -0.447 0.000 1.012 108 R CB -0.127 29.860 30.300 -0.522 0.000 1.289 108 R HN 0.564 nan 8.270 nan 0.000 0.462 109 T N -0.806 113.646 114.554 -0.171 0.000 2.918 109 T HA 0.289 4.639 4.350 0.001 0.000 0.302 109 T C 0.721 175.474 174.700 0.088 0.000 1.045 109 T CA -0.802 61.289 62.100 -0.015 0.000 1.114 109 T CB 0.974 69.843 68.868 0.003 0.000 0.965 109 T HN 0.312 nan 8.240 nan 0.000 0.540 110 V N 1.798 121.841 119.914 0.215 0.000 3.061 110 V HA 0.424 4.545 4.120 0.001 0.000 0.306 110 V C 0.771 177.025 176.094 0.266 0.000 1.118 110 V CA 0.547 63.048 62.300 0.335 0.000 1.231 110 V CB 0.239 32.214 31.823 0.254 0.000 0.956 110 V HN 1.340 nan 8.190 nan 0.000 0.499 111 A N 3.351 126.373 122.820 0.337 0.000 2.465 111 A HA 0.793 5.113 4.320 0.001 0.000 0.292 111 A C -0.353 177.351 177.584 0.199 0.000 1.041 111 A CA -0.077 52.098 52.037 0.230 0.000 0.718 111 A CB 1.325 20.451 19.000 0.209 0.000 1.266 111 A HN 1.441 nan 8.150 nan 0.000 0.403 112 A N 3.946 126.834 122.820 0.113 0.000 2.354 112 A HA 0.772 5.093 4.320 0.001 0.000 0.269 112 A C -2.161 175.430 177.584 0.011 0.000 1.109 112 A CA -1.355 50.690 52.037 0.013 0.000 0.800 112 A CB -0.170 18.845 19.000 0.026 0.000 1.045 112 A HN 0.614 nan 8.150 nan 0.000 0.489 113 P HA 0.204 nan 4.420 nan 0.000 0.274 113 P C -0.562 176.755 177.300 0.028 0.000 1.231 113 P CA -0.175 62.950 63.100 0.043 0.000 0.790 113 P CB 1.064 32.621 31.700 -0.239 0.000 0.951 114 S N 0.868 116.643 115.700 0.126 0.000 2.438 114 S HA 0.305 4.775 4.470 0.001 0.000 0.293 114 S C -0.136 174.498 174.600 0.056 0.000 1.141 114 S CA -0.628 57.594 58.200 0.036 0.000 1.080 114 S CB 0.864 64.183 63.200 0.198 0.000 0.978 114 S HN 0.379 nan 8.310 nan 0.000 0.479 115 V N 5.403 125.210 119.914 -0.179 0.000 2.435 115 V HA 0.697 4.817 4.120 0.001 0.000 0.290 115 V C -1.638 174.289 176.094 -0.279 0.000 1.030 115 V CA -0.560 61.690 62.300 -0.083 0.000 0.881 115 V CB 0.772 32.521 31.823 -0.123 0.000 0.983 115 V HN 0.739 nan 8.190 nan 0.000 0.445 116 F N 6.215 126.119 119.950 -0.076 0.000 2.551 116 F HA 0.641 5.169 4.527 0.001 0.000 0.316 116 F C -0.224 175.431 175.800 -0.240 0.000 1.089 116 F CA -0.950 56.932 58.000 -0.197 0.000 0.915 116 F CB 1.849 40.689 39.000 -0.267 0.000 1.186 116 F HN 0.329 nan 8.300 nan 0.000 0.456 117 I N 2.842 123.339 120.570 -0.122 0.000 2.404 117 I HA 0.542 4.712 4.170 0.001 0.000 0.293 117 I C -1.627 174.423 176.117 -0.111 0.000 0.992 117 I CA -0.893 60.426 61.300 0.032 0.000 1.149 117 I CB 0.618 38.743 38.000 0.208 0.000 1.315 117 I HN 0.319 nan 8.210 nan 0.000 0.446 118 F N 8.982 129.118 119.950 0.311 0.000 2.460 118 F HA 0.540 5.067 4.527 0.001 0.000 0.341 118 F C -2.098 173.758 175.800 0.093 0.000 1.130 118 F CA -2.228 55.865 58.000 0.156 0.000 0.962 118 F CB 1.273 40.336 39.000 0.105 0.000 1.171 118 F HN 0.321 nan 8.300 nan 0.000 0.436 119 P HA 0.177 nan 4.420 nan 0.000 0.272 119 P C -2.716 174.495 177.300 -0.147 0.000 1.223 119 P CA -1.502 61.402 63.100 -0.326 0.000 0.784 119 P CB 0.390 31.505 31.700 -0.975 0.000 0.923 120 P HA 0.036 nan 4.420 nan 0.000 0.267 120 P C 0.317 177.497 177.300 -0.199 0.000 1.209 120 P CA 0.247 63.189 63.100 -0.263 0.000 0.763 120 P CB 0.077 31.450 31.700 -0.545 0.000 0.816 121 S N 2.027 117.641 115.700 -0.144 0.000 2.572 121 S HA 0.030 4.501 4.470 0.001 0.000 0.279 121 S C 0.942 175.484 174.600 -0.096 0.000 1.341 121 S CA -0.328 57.810 58.200 -0.105 0.000 1.043 121 S CB 0.504 63.650 63.200 -0.090 0.000 0.887 121 S HN 0.385 nan 8.310 nan 0.000 0.516 122 D N 1.466 121.828 120.400 -0.063 0.000 2.116 122 D HA -0.198 4.442 4.640 0.001 0.000 0.193 122 D C 1.684 177.956 176.300 -0.047 0.000 0.998 122 D CA 1.807 55.782 54.000 -0.042 0.000 0.836 122 D CB -0.284 40.503 40.800 -0.022 0.000 0.951 122 D HN 0.899 nan 8.370 nan 0.000 0.449 123 E N 0.683 120.854 120.200 -0.049 0.000 2.049 123 E HA -0.271 4.080 4.350 0.001 0.000 0.198 123 E C 2.123 178.689 176.600 -0.055 0.000 1.007 123 E CA 1.367 57.739 56.400 -0.046 0.000 0.809 123 E CB -0.036 29.636 29.700 -0.047 0.000 0.749 123 E HN 0.246 nan 8.360 nan 0.000 0.450 124 Q N 0.112 119.866 119.800 -0.075 0.000 2.224 124 Q HA -0.133 4.207 4.340 0.001 0.000 0.203 124 Q C 2.201 178.147 176.000 -0.091 0.000 0.970 124 Q CA 0.884 56.634 55.803 -0.087 0.000 0.865 124 Q CB -0.014 28.656 28.738 -0.113 0.000 0.922 124 Q HN 0.381 nan 8.270 nan 0.000 0.445 125 L N 0.479 121.647 121.223 -0.093 0.000 2.362 125 L HA -0.116 4.224 4.340 0.001 0.000 0.219 125 L C 1.682 178.532 176.870 -0.035 0.000 1.134 125 L CA 0.654 55.449 54.840 -0.074 0.000 0.807 125 L CB -0.198 41.830 42.059 -0.052 0.000 0.927 125 L HN 0.068 nan 8.230 nan 0.000 0.447 126 K N -0.137 120.243 120.400 -0.033 0.000 2.505 126 K HA 0.051 4.372 4.320 0.001 0.000 0.192 126 K C 1.684 178.271 176.600 -0.023 0.000 1.025 126 K CA 0.674 56.949 56.287 -0.020 0.000 1.086 126 K CB 0.233 32.721 32.500 -0.019 0.000 0.840 126 K HN 0.356 nan 8.250 nan 0.000 0.514 127 S N -1.772 113.908 115.700 -0.032 0.000 2.526 127 S HA 0.216 4.687 4.470 0.001 0.000 0.220 127 S C 1.433 176.016 174.600 -0.028 0.000 1.017 127 S CA 0.451 58.633 58.200 -0.031 0.000 0.930 127 S CB 0.596 63.771 63.200 -0.041 0.000 0.856 127 S HN 0.318 nan 8.310 nan 0.000 0.497 128 G N 0.654 109.438 108.800 -0.026 0.000 2.241 128 G HA2 -0.214 3.746 3.960 0.001 0.000 0.244 128 G HA3 -0.214 3.746 3.960 0.001 0.000 0.244 128 G C 0.180 175.062 174.900 -0.030 0.000 0.998 128 G CA 0.303 45.393 45.100 -0.017 0.000 0.621 128 G HN 0.685 nan 8.290 nan 0.000 0.519 129 T N 1.037 115.559 114.554 -0.052 0.000 2.823 129 T HA 0.761 5.111 4.350 0.001 0.000 0.279 129 T C 0.108 174.736 174.700 -0.121 0.000 0.998 129 T CA 0.503 62.560 62.100 -0.071 0.000 0.994 129 T CB 1.838 70.668 68.868 -0.063 0.000 0.960 129 T HN 1.389 nan 8.240 nan 0.000 0.448 130 A N 2.115 124.838 122.820 -0.161 0.000 2.374 130 A HA 0.833 5.154 4.320 0.001 0.000 0.317 130 A C -0.430 177.000 177.584 -0.257 0.000 1.094 130 A CA -0.729 51.139 52.037 -0.282 0.000 0.765 130 A CB 1.343 20.064 19.000 -0.465 0.000 1.268 130 A HN 0.680 nan 8.150 nan 0.000 0.438 131 S N 0.290 115.826 115.700 -0.273 0.000 2.672 131 S HA 0.535 5.005 4.470 0.001 0.000 0.291 131 S C -0.842 173.643 174.600 -0.190 0.000 1.145 131 S CA -0.453 57.623 58.200 -0.207 0.000 1.013 131 S CB 1.522 64.643 63.200 -0.131 0.000 1.017 131 S HN 0.663 nan 8.310 nan 0.000 0.487 132 V N 3.449 123.238 119.914 -0.208 0.000 2.435 132 V HA 0.570 4.690 4.120 0.001 0.000 0.290 132 V C -0.322 175.817 176.094 0.075 0.000 1.030 132 V CA -0.643 61.607 62.300 -0.084 0.000 0.881 132 V CB 1.610 33.302 31.823 -0.219 0.000 0.983 132 V HN 0.659 nan 8.190 nan 0.000 0.445 133 V N 3.937 124.049 119.914 0.329 0.000 2.448 133 V HA 0.414 4.535 4.120 0.001 0.000 0.295 133 V C -0.270 176.185 176.094 0.602 0.000 1.025 133 V CA -0.467 62.107 62.300 0.457 0.000 0.859 133 V CB 1.757 33.783 31.823 0.339 0.000 0.988 133 V HN 1.034 nan 8.190 nan 0.000 0.431 134 c N 7.207 126.154 118.600 0.579 0.000 2.345 134 c HA 0.804 5.374 4.570 0.001 0.000 0.323 134 c C -0.639 173.603 174.090 0.253 0.000 1.276 134 c CA -0.627 55.882 56.329 0.300 0.000 1.543 134 c CB 0.488 42.936 42.510 -0.102 0.000 2.211 134 c HN 0.841 nan 8.230 nan 0.000 0.493 135 L N 6.827 128.207 121.223 0.261 0.000 2.313 135 L HA 0.751 5.091 4.340 0.001 0.000 0.283 135 L C -1.187 175.851 176.870 0.279 0.000 1.013 135 L CA -0.148 54.864 54.840 0.286 0.000 0.816 135 L CB 1.326 43.590 42.059 0.342 0.000 1.236 135 L HN 0.616 nan 8.230 nan 0.000 0.419 136 L N 5.350 126.727 121.223 0.257 0.000 2.276 136 L HA 0.512 4.853 4.340 0.001 0.000 0.286 136 L C -0.354 176.795 176.870 0.465 0.000 1.024 136 L CA -0.038 54.967 54.840 0.275 0.000 0.826 136 L CB 0.940 43.066 42.059 0.111 0.000 1.211 136 L HN 0.593 nan 8.230 nan 0.000 0.422 137 N N 2.962 121.919 118.700 0.429 0.000 2.372 137 N HA 0.398 5.138 4.740 0.001 0.000 0.291 137 N C -0.833 174.842 175.510 0.276 0.000 1.024 137 N CA -0.371 52.873 53.050 0.324 0.000 0.873 137 N CB 0.946 39.603 38.487 0.284 0.000 1.206 137 N HN 0.409 nan 8.380 nan 0.000 0.486 138 N N 1.987 120.739 118.700 0.086 0.000 2.586 138 N HA -0.230 4.511 4.740 0.001 0.000 0.282 138 N C -1.345 174.212 175.510 0.078 0.000 1.171 138 N CA 1.007 54.059 53.050 0.002 0.000 0.733 138 N CB -1.342 37.175 38.487 0.050 0.000 0.910 138 N HN 0.454 nan 8.380 nan 0.000 0.548 139 F N -0.932 119.073 119.950 0.092 0.000 2.643 139 F HA 0.832 5.359 4.527 0.001 0.000 0.314 139 F C -1.039 174.910 175.800 0.248 0.000 1.096 139 F CA -1.444 56.588 58.000 0.053 0.000 0.953 139 F CB 1.337 40.226 39.000 -0.185 0.000 1.345 139 F HN 0.075 nan 8.300 nan 0.000 0.468 140 Y N 1.952 122.513 120.300 0.436 0.000 2.521 140 Y HA 0.576 5.126 4.550 0.001 0.000 0.332 140 Y C -2.973 173.279 175.900 0.586 0.000 1.121 140 Y CA -2.166 56.228 58.100 0.491 0.000 1.037 140 Y CB 2.564 41.171 38.460 0.244 0.000 1.330 140 Y HN 0.571 nan 8.280 nan 0.000 0.452 141 P HA 0.114 nan 4.420 nan 0.000 0.282 141 P C -0.062 177.206 177.300 -0.053 0.000 1.286 141 P CA 0.044 62.652 63.100 -0.820 0.000 0.777 141 P CB 1.007 32.391 31.700 -0.527 0.000 1.184 142 R N -0.385 119.942 120.500 -0.289 0.000 2.235 142 R HA -0.054 4.287 4.340 0.001 0.000 0.213 142 R C 0.082 176.369 176.300 -0.022 0.000 1.059 142 R CA 0.723 56.656 56.100 -0.277 0.000 0.997 142 R CB -0.236 29.470 30.300 -0.990 0.000 0.884 142 R HN 0.382 nan 8.270 nan 0.000 0.462 143 E N 0.889 121.045 120.200 -0.074 0.000 2.220 143 E HA 0.244 4.595 4.350 0.001 0.000 0.272 143 E C -1.012 175.571 176.600 -0.027 0.000 1.099 143 E CA 0.230 56.586 56.400 -0.073 0.000 0.907 143 E CB 1.472 31.095 29.700 -0.129 0.000 1.022 143 E HN 0.367 nan 8.360 nan 0.000 0.428 144 A N 3.443 126.266 122.820 0.005 0.000 2.498 144 A HA 0.740 5.061 4.320 0.001 0.000 0.298 144 A C -0.954 176.594 177.584 -0.060 0.000 1.075 144 A CA -0.826 51.190 52.037 -0.035 0.000 0.714 144 A CB 1.655 20.556 19.000 -0.164 0.000 1.299 144 A HN 0.234 nan 8.150 nan 0.000 0.407 145 K N 1.848 122.198 120.400 -0.082 0.000 2.545 145 K HA 0.534 4.855 4.320 0.001 0.000 0.252 145 K C -1.757 174.783 176.600 -0.099 0.000 0.948 145 K CA -0.256 55.988 56.287 -0.071 0.000 0.827 145 K CB 1.479 33.942 32.500 -0.061 0.000 1.128 145 K HN 0.488 nan 8.250 nan 0.000 0.429 146 V N 3.606 123.461 119.914 -0.099 0.000 2.472 146 V HA 0.331 4.451 4.120 0.001 0.000 0.290 146 V C -0.169 175.835 176.094 -0.150 0.000 1.037 146 V CA -0.726 61.471 62.300 -0.172 0.000 0.908 146 V CB 1.555 33.249 31.823 -0.215 0.000 0.985 146 V HN 0.659 nan 8.190 nan 0.000 0.454 147 Q N 3.753 123.433 119.800 -0.199 0.000 2.454 147 Q HA 0.334 4.675 4.340 0.001 0.000 0.255 147 Q C -1.420 174.520 176.000 -0.101 0.000 1.034 147 Q CA -0.236 55.509 55.803 -0.098 0.000 0.736 147 Q CB 0.806 29.506 28.738 -0.063 0.000 1.210 147 Q HN 0.674 nan 8.270 nan 0.000 0.500 148 W N 3.910 125.220 121.300 0.016 0.000 2.303 148 W HA 0.274 4.934 4.660 0.000 0.000 0.318 148 W C 0.527 177.058 176.519 0.020 0.000 1.362 148 W CA -0.308 57.053 57.345 0.026 0.000 1.234 148 W CB 0.877 30.361 29.460 0.040 0.000 1.248 148 W HN 0.257 nan 8.180 nan 0.000 0.546 149 K N 4.810 125.401 120.400 0.319 0.000 2.483 149 K HA 0.356 4.676 4.320 0.001 0.000 0.256 149 K C -1.352 175.347 176.600 0.166 0.000 0.961 149 K CA -0.575 55.816 56.287 0.174 0.000 0.873 149 K CB 0.839 33.384 32.500 0.076 0.000 1.107 149 K HN 0.394 nan 8.250 nan 0.000 0.432 150 V N 0.888 120.883 119.914 0.136 0.000 2.370 150 V HA 0.360 4.480 4.120 0.001 0.000 0.283 150 V C -0.079 176.066 176.094 0.086 0.000 1.023 150 V CA -0.540 61.827 62.300 0.112 0.000 0.857 150 V CB 0.950 32.846 31.823 0.122 0.000 0.985 150 V HN 0.845 nan 8.190 nan 0.000 0.443 151 D N 3.488 123.877 120.400 -0.018 0.000 2.702 151 D HA -0.241 4.399 4.640 0.001 0.000 0.233 151 D C 0.368 176.654 176.300 -0.023 0.000 1.164 151 D CA 1.425 55.394 54.000 -0.052 0.000 0.638 151 D CB -0.968 39.799 40.800 -0.056 0.000 1.041 151 D HN 1.036 nan 8.370 nan 0.000 0.422 152 N N -2.093 116.599 118.700 -0.014 0.000 2.746 152 N HA -0.168 4.572 4.740 0.001 0.000 0.250 152 N C -0.384 175.135 175.510 0.015 0.000 1.055 152 N CA 1.212 54.259 53.050 -0.005 0.000 0.699 152 N CB -1.259 37.215 38.487 -0.021 0.000 0.919 152 N HN 0.582 nan 8.380 nan 0.000 0.548 153 A N 0.623 123.469 122.820 0.042 0.000 2.611 153 A HA 0.455 4.775 4.320 0.001 0.000 0.282 153 A C 0.498 178.126 177.584 0.074 0.000 1.114 153 A CA -0.860 51.209 52.037 0.053 0.000 0.800 153 A CB 0.385 19.422 19.000 0.062 0.000 1.325 153 A HN 0.363 nan 8.150 nan 0.000 0.411 154 L N 1.201 122.463 121.223 0.065 0.000 2.774 154 L HA 0.332 4.673 4.340 0.001 0.000 0.284 154 L C 0.367 177.287 176.870 0.084 0.000 1.149 154 L CA -0.238 54.651 54.840 0.082 0.000 1.069 154 L CB -0.939 41.155 42.059 0.058 0.000 1.407 154 L HN 0.673 nan 8.230 nan 0.000 0.460 155 Q N 2.488 122.349 119.800 0.102 0.000 2.349 155 Q HA 0.488 4.828 4.340 0.001 0.000 0.254 155 Q C 0.111 176.163 176.000 0.086 0.000 0.980 155 Q CA -0.282 55.568 55.803 0.077 0.000 0.924 155 Q CB 1.409 30.180 28.738 0.055 0.000 1.209 155 Q HN 0.753 nan 8.270 nan 0.000 0.445 156 S N 1.890 117.632 115.700 0.070 0.000 2.623 156 S HA 0.748 5.218 4.470 0.001 0.000 0.287 156 S C 1.134 175.764 174.600 0.050 0.000 1.123 156 S CA -0.414 57.830 58.200 0.073 0.000 1.016 156 S CB 0.335 63.573 63.200 0.063 0.000 1.233 156 S HN 1.473 nan 8.310 nan 0.000 0.512 157 G N 0.720 109.548 108.800 0.047 0.000 2.219 157 G HA2 -0.345 3.615 3.960 0.001 0.000 0.271 157 G HA3 -0.345 3.615 3.960 0.001 0.000 0.271 157 G C 0.108 175.022 174.900 0.024 0.000 0.991 157 G CA 0.886 46.006 45.100 0.033 0.000 0.685 157 G HN 1.062 nan 8.290 nan 0.000 0.531 158 N N -0.912 117.801 118.700 0.023 0.000 2.664 158 N HA 0.434 5.174 4.740 0.001 0.000 0.287 158 N C -0.432 175.064 175.510 -0.023 0.000 1.869 158 N CA 0.325 53.371 53.050 -0.006 0.000 0.832 158 N CB 0.388 38.861 38.487 -0.024 0.000 1.293 158 N HN 0.596 nan 8.380 nan 0.000 0.498 159 S N 0.013 115.725 115.700 0.020 0.000 2.560 159 S HA 0.303 4.773 4.470 0.001 0.000 0.283 159 S C -1.500 173.152 174.600 0.087 0.000 1.141 159 S CA -0.910 57.317 58.200 0.045 0.000 0.902 159 S CB 1.765 65.058 63.200 0.155 0.000 1.104 159 S HN 0.224 nan 8.310 nan 0.000 0.454 160 Q N 1.678 121.530 119.800 0.087 0.000 2.353 160 Q HA 0.566 4.907 4.340 0.001 0.000 0.268 160 Q C -0.904 175.169 176.000 0.121 0.000 1.045 160 Q CA -0.757 55.098 55.803 0.087 0.000 0.811 160 Q CB 2.503 31.273 28.738 0.054 0.000 1.305 160 Q HN 0.856 nan 8.270 nan 0.000 0.447 161 E N 0.374 120.641 120.200 0.113 0.000 2.277 161 E HA 0.717 5.067 4.350 0.001 0.000 0.266 161 E C -1.170 175.488 176.600 0.097 0.000 0.901 161 E CA -0.888 55.586 56.400 0.123 0.000 0.782 161 E CB 2.233 32.008 29.700 0.124 0.000 1.228 161 E HN 0.307 nan 8.360 nan 0.000 0.424 162 S N 1.086 116.849 115.700 0.104 0.000 2.536 162 S HA 0.486 4.957 4.470 0.001 0.000 0.287 162 S C -1.341 173.322 174.600 0.105 0.000 1.101 162 S CA -0.648 57.605 58.200 0.089 0.000 0.950 162 S CB 1.631 64.878 63.200 0.078 0.000 1.056 162 S HN 0.402 nan 8.310 nan 0.000 0.481 163 V N 4.023 123.993 119.914 0.092 0.000 2.495 163 V HA 0.512 4.632 4.120 0.001 0.000 0.298 163 V C 0.635 176.795 176.094 0.109 0.000 1.031 163 V CA -0.706 61.657 62.300 0.106 0.000 0.871 163 V CB 1.678 33.540 31.823 0.066 0.000 0.988 163 V HN 1.046 nan 8.190 nan 0.000 0.432 164 T N 1.290 115.921 114.554 0.127 0.000 2.813 164 T HA 0.403 4.753 4.350 0.001 0.000 0.297 164 T C -0.004 174.801 174.700 0.175 0.000 1.036 164 T CA -0.495 61.674 62.100 0.115 0.000 1.044 164 T CB 1.104 70.019 68.868 0.078 0.000 0.993 164 T HN 0.588 nan 8.240 nan 0.000 0.535 165 E N 0.620 120.894 120.200 0.124 0.000 2.383 165 E HA 0.120 4.470 4.350 0.001 0.000 0.264 165 E C 0.195 176.849 176.600 0.090 0.000 1.050 165 E CA -0.097 56.388 56.400 0.141 0.000 0.896 165 E CB 0.561 30.307 29.700 0.078 0.000 0.982 165 E HN 0.700 nan 8.360 nan 0.000 0.424 166 Q N 2.534 122.375 119.800 0.069 0.000 2.304 166 Q HA -0.137 4.203 4.340 0.001 0.000 0.315 166 Q C -0.403 175.479 176.000 -0.196 0.000 1.075 166 Q CA 0.164 55.766 55.803 -0.336 0.000 0.988 166 Q CB 0.486 29.041 28.738 -0.304 0.000 1.146 166 Q HN 0.461 nan 8.270 nan 0.000 0.383 167 D N 2.357 122.607 120.400 -0.251 0.000 2.450 167 D HA -0.079 4.561 4.640 0.001 0.000 0.247 167 D C 0.590 176.831 176.300 -0.099 0.000 1.162 167 D CA 0.338 54.253 54.000 -0.140 0.000 0.879 167 D CB 1.204 41.920 40.800 -0.140 0.000 1.163 167 D HN 0.729 nan 8.370 nan 0.000 0.472 168 S N 3.404 119.070 115.700 -0.055 0.000 2.440 168 S HA -0.179 4.291 4.470 0.001 0.000 0.240 168 S C 1.332 175.914 174.600 -0.031 0.000 1.014 168 S CA 1.406 59.588 58.200 -0.030 0.000 0.980 168 S CB 0.233 63.424 63.200 -0.015 0.000 0.775 168 S HN 0.507 nan 8.310 nan 0.000 0.499 169 K N -0.489 119.885 120.400 -0.044 0.000 2.363 169 K HA 0.195 4.516 4.320 0.001 0.000 0.215 169 K C 1.720 178.285 176.600 -0.057 0.000 1.179 169 K CA 0.404 56.667 56.287 -0.039 0.000 0.856 169 K CB -0.223 32.260 32.500 -0.028 0.000 1.371 169 K HN 0.084 nan 8.250 nan 0.000 0.455 170 D N 1.006 121.366 120.400 -0.067 0.000 2.123 170 D HA -0.086 4.554 4.640 0.001 0.000 0.196 170 D C 0.244 176.473 176.300 -0.119 0.000 0.992 170 D CA 1.252 55.205 54.000 -0.079 0.000 0.833 170 D CB 0.106 40.861 40.800 -0.075 0.000 0.954 170 D HN 0.061 nan 8.370 nan 0.000 0.455 171 S N -1.728 113.881 115.700 -0.152 0.000 3.244 171 S HA -0.144 4.327 4.470 0.001 0.000 0.279 171 S C 0.620 175.056 174.600 -0.273 0.000 1.293 171 S CA 0.836 58.913 58.200 -0.204 0.000 0.990 171 S CB -1.860 61.220 63.200 -0.201 0.000 1.202 171 S HN 0.575 nan 8.310 nan 0.000 0.666 172 T N -1.122 113.281 114.554 -0.252 0.000 2.884 172 T HA 0.781 5.131 4.350 0.001 0.000 0.277 172 T C -0.254 174.128 174.700 -0.530 0.000 0.976 172 T CA -0.455 61.496 62.100 -0.248 0.000 0.956 172 T CB 0.966 69.760 68.868 -0.123 0.000 1.113 172 T HN 0.173 nan 8.240 nan 0.000 0.554 173 Y N -1.210 118.880 120.300 -0.350 0.000 2.633 173 Y HA 0.697 5.247 4.550 0.001 0.000 0.339 173 Y C 0.272 175.715 175.900 -0.761 0.000 1.045 173 Y CA -1.020 56.779 58.100 -0.501 0.000 1.098 173 Y CB 2.593 40.722 38.460 -0.552 0.000 1.296 173 Y HN 0.776 nan 8.280 nan 0.000 0.494 174 S N 1.459 117.037 115.700 -0.203 0.000 2.540 174 S HA 0.712 5.182 4.470 0.001 0.000 0.275 174 S C -1.886 172.833 174.600 0.198 0.000 1.123 174 S CA -0.707 57.487 58.200 -0.009 0.000 0.907 174 S CB 1.598 64.825 63.200 0.045 0.000 1.081 174 S HN 0.579 nan 8.310 nan 0.000 0.476 175 L N 2.714 124.168 121.223 0.384 0.000 2.445 175 L HA 0.849 5.190 4.340 0.001 0.000 0.262 175 L C -0.969 176.043 176.870 0.237 0.000 0.974 175 L CA -0.274 54.747 54.840 0.302 0.000 0.822 175 L CB 2.006 44.278 42.059 0.356 0.000 1.339 175 L HN 0.769 nan 8.230 nan 0.000 0.409 176 S N 1.961 117.775 115.700 0.190 0.000 2.526 176 S HA 0.703 5.173 4.470 0.001 0.000 0.293 176 S C -0.834 173.886 174.600 0.200 0.000 1.092 176 S CA -0.622 57.697 58.200 0.197 0.000 0.980 176 S CB 1.872 65.184 63.200 0.188 0.000 1.048 176 S HN 0.648 nan 8.310 nan 0.000 0.483 177 S N 1.452 117.307 115.700 0.258 0.000 2.519 177 S HA 0.654 5.124 4.470 0.001 0.000 0.309 177 S C -0.856 174.052 174.600 0.514 0.000 1.100 177 S CA -0.453 57.958 58.200 0.351 0.000 1.059 177 S CB 0.983 64.378 63.200 0.325 0.000 1.008 177 S HN 0.803 nan 8.310 nan 0.000 0.478 178 T N 5.286 120.034 114.554 0.323 0.000 2.756 178 T HA 0.399 4.750 4.350 0.001 0.000 0.290 178 T C -0.698 173.965 174.700 -0.061 0.000 0.985 178 T CA -0.364 61.830 62.100 0.156 0.000 0.955 178 T CB 0.816 69.727 68.868 0.072 0.000 0.930 178 T HN 0.495 nan 8.240 nan 0.000 0.451 179 L N 5.294 126.271 121.223 -0.409 0.000 2.255 179 L HA 0.460 4.801 4.340 0.001 0.000 0.289 179 L C 0.433 177.080 176.870 -0.372 0.000 1.046 179 L CA -0.146 54.302 54.840 -0.654 0.000 0.816 179 L CB 0.546 41.750 42.059 -1.425 0.000 1.197 179 L HN 0.727 nan 8.230 nan 0.000 0.427 180 T N 3.952 118.368 114.554 -0.231 0.000 2.801 180 T HA 0.653 5.003 4.350 0.001 0.000 0.306 180 T C -0.442 174.173 174.700 -0.141 0.000 1.020 180 T CA -0.720 61.282 62.100 -0.164 0.000 0.948 180 T CB 0.371 69.177 68.868 -0.103 0.000 0.962 180 T HN 0.446 nan 8.240 nan 0.000 0.465 181 L N 0.516 121.653 121.223 -0.142 0.000 2.333 181 L HA 0.842 5.182 4.340 0.001 0.000 0.263 181 L C -0.020 176.818 176.870 -0.054 0.000 1.014 181 L CA -1.319 53.465 54.840 -0.093 0.000 0.820 181 L CB 0.973 42.974 42.059 -0.097 0.000 1.352 181 L HN 0.420 nan 8.230 nan 0.000 0.421 182 S N 1.007 116.697 115.700 -0.017 0.000 2.552 182 S HA 0.067 4.537 4.470 0.001 0.000 0.289 182 S C 1.077 175.707 174.600 0.050 0.000 1.304 182 S CA -0.361 57.846 58.200 0.010 0.000 1.063 182 S CB 0.439 63.656 63.200 0.027 0.000 0.848 182 S HN 0.679 nan 8.310 nan 0.000 0.499 183 K N 2.293 122.713 120.400 0.034 0.000 2.152 183 K HA -0.123 4.197 4.320 0.001 0.000 0.206 183 K C 2.032 178.714 176.600 0.135 0.000 1.048 183 K CA 1.414 57.744 56.287 0.072 0.000 0.933 183 K CB -0.686 31.831 32.500 0.029 0.000 0.721 183 K HN 0.708 nan 8.250 nan 0.000 0.447 184 A N 1.270 124.147 122.820 0.096 0.000 1.841 184 A HA -0.169 4.152 4.320 0.001 0.000 0.214 184 A C 1.745 179.410 177.584 0.135 0.000 1.195 184 A CA 2.029 54.125 52.037 0.098 0.000 0.611 184 A CB -0.699 18.342 19.000 0.068 0.000 0.835 184 A HN 0.329 nan 8.150 nan 0.000 0.443 185 D N -1.963 118.520 120.400 0.138 0.000 2.263 185 D HA -0.134 4.506 4.640 0.001 0.000 0.208 185 D C 1.457 177.909 176.300 0.254 0.000 0.971 185 D CA 1.045 55.160 54.000 0.192 0.000 0.867 185 D CB -0.304 40.567 40.800 0.119 0.000 0.929 185 D HN 0.587 nan 8.370 nan 0.000 0.492 186 Y N 1.419 121.771 120.300 0.088 0.000 2.497 186 Y HA -0.126 4.425 4.550 0.001 0.000 0.292 186 Y C 1.546 177.579 175.900 0.222 0.000 1.137 186 Y CA 0.948 59.113 58.100 0.108 0.000 1.285 186 Y CB 0.224 38.684 38.460 0.001 0.000 0.991 186 Y HN -0.111 nan 8.280 nan 0.000 0.556 187 E N 0.253 120.536 120.200 0.139 0.000 2.057 187 E HA -0.075 4.275 4.350 0.001 0.000 0.190 187 E C 1.940 178.579 176.600 0.065 0.000 0.969 187 E CA 0.833 57.271 56.400 0.064 0.000 0.812 187 E CB -0.378 29.374 29.700 0.087 0.000 0.777 187 E HN 0.435 nan 8.360 nan 0.000 0.455 188 K N 0.424 120.895 120.400 0.117 0.000 2.160 188 K HA -0.121 4.200 4.320 0.001 0.000 0.206 188 K C 0.474 177.023 176.600 -0.086 0.000 1.047 188 K CA 1.087 57.389 56.287 0.025 0.000 0.930 188 K CB -0.257 32.260 32.500 0.027 0.000 0.720 188 K HN 0.221 nan 8.250 nan 0.000 0.450 189 H N -0.874 118.177 119.070 -0.032 0.000 2.508 189 H HA 0.226 4.783 4.556 0.001 0.000 0.344 189 H C 0.845 176.036 175.328 -0.227 0.000 1.192 189 H CA -0.266 55.718 56.048 -0.106 0.000 1.290 189 H CB 1.639 31.381 29.762 -0.034 0.000 1.571 189 H HN -0.145 nan 8.280 nan 0.000 0.555 190 K N 0.270 120.469 120.400 -0.334 0.000 2.603 190 K HA 0.220 4.540 4.320 0.001 0.000 0.205 190 K C -0.822 175.267 176.600 -0.853 0.000 1.500 190 K CA 0.237 56.249 56.287 -0.457 0.000 1.059 190 K CB 1.107 33.483 32.500 -0.207 0.000 1.416 190 K HN 0.286 nan 8.250 nan 0.000 0.562 191 V N 3.457 122.937 119.914 -0.724 0.000 2.385 191 V HA 0.273 4.393 4.120 0.001 0.000 0.269 191 V C -1.258 174.415 176.094 -0.702 0.000 1.043 191 V CA -0.433 61.511 62.300 -0.594 0.000 0.906 191 V CB 0.349 32.008 31.823 -0.274 0.000 0.995 191 V HN 0.108 nan 8.190 nan 0.000 0.467 192 Y N 3.504 123.688 120.300 -0.194 0.000 2.388 192 Y HA 0.759 5.310 4.550 0.001 0.000 0.328 192 Y C 0.336 176.152 175.900 -0.140 0.000 0.963 192 Y CA -0.692 57.313 58.100 -0.158 0.000 1.240 192 Y CB 1.607 39.869 38.460 -0.331 0.000 1.118 192 Y HN 0.675 nan 8.280 nan 0.000 0.484 193 A N 1.630 124.548 122.820 0.163 0.000 2.386 193 A HA 0.696 5.016 4.320 0.001 0.000 0.311 193 A C -1.319 176.291 177.584 0.044 0.000 1.068 193 A CA -0.771 51.306 52.037 0.067 0.000 0.743 193 A CB 1.209 20.201 19.000 -0.013 0.000 1.258 193 A HN 0.816 nan 8.150 nan 0.000 0.429 194 c N 2.371 120.864 118.600 -0.177 0.000 2.271 194 c HA 0.640 5.210 4.570 0.001 0.000 0.323 194 c C -0.270 173.636 174.090 -0.307 0.000 1.245 194 c CA -0.422 55.604 56.329 -0.505 0.000 1.548 194 c CB -0.106 42.000 42.510 -0.673 0.000 2.214 194 c HN 0.831 nan 8.230 nan 0.000 0.477 195 E N 5.345 125.380 120.200 -0.275 0.000 2.092 195 E HA 0.439 4.789 4.350 0.001 0.000 0.271 195 E C -1.256 175.229 176.600 -0.192 0.000 0.919 195 E CA -0.131 56.161 56.400 -0.181 0.000 0.760 195 E CB 1.504 31.135 29.700 -0.115 0.000 1.106 195 E HN 0.609 nan 8.360 nan 0.000 0.408 196 V N 4.101 123.911 119.914 -0.173 0.000 2.472 196 V HA 0.373 4.493 4.120 0.001 0.000 0.290 196 V C 0.201 176.225 176.094 -0.118 0.000 1.037 196 V CA -0.457 61.744 62.300 -0.166 0.000 0.908 196 V CB 1.788 33.497 31.823 -0.190 0.000 0.985 196 V HN 0.681 nan 8.190 nan 0.000 0.454 197 T N 4.338 118.831 114.554 -0.102 0.000 2.863 197 T HA 0.660 5.010 4.350 0.001 0.000 0.285 197 T C -0.962 173.725 174.700 -0.021 0.000 1.009 197 T CA -0.367 61.696 62.100 -0.062 0.000 0.989 197 T CB 0.979 69.809 68.868 -0.063 0.000 1.004 197 T HN 0.859 nan 8.240 nan 0.000 0.455 198 H N 1.394 120.386 119.070 -0.130 0.000 3.041 198 H HA 0.066 4.622 4.556 0.001 0.000 0.293 198 H C 0.414 175.698 175.328 -0.072 0.000 1.166 198 H CA -0.352 55.616 56.048 -0.133 0.000 1.529 198 H CB 1.274 30.899 29.762 -0.229 0.000 2.050 198 H HN 0.728 nan 8.280 nan 0.000 0.505 199 Q N 2.612 122.186 119.800 -0.376 0.000 2.290 199 Q HA -0.137 4.204 4.340 0.001 0.000 0.211 199 Q C 1.437 177.478 176.000 0.068 0.000 0.991 199 Q CA 2.262 57.973 55.803 -0.153 0.000 0.893 199 Q CB -0.216 28.391 28.738 -0.218 0.000 0.913 199 Q HN 0.778 nan 8.270 nan 0.000 0.428 200 G N 0.221 109.242 108.800 0.369 0.000 2.471 200 G HA2 -0.030 3.931 3.960 0.001 0.000 0.219 200 G HA3 -0.030 3.931 3.960 0.001 0.000 0.219 200 G C 0.446 175.428 174.900 0.138 0.000 1.125 200 G CA 0.131 45.406 45.100 0.292 0.000 0.775 200 G HN 0.234 nan 8.290 nan 0.000 0.548 201 L N 1.061 122.349 121.223 0.107 0.000 2.280 201 L HA 0.267 4.607 4.340 0.001 0.000 0.287 201 L C 1.268 178.148 176.870 0.017 0.000 1.023 201 L CA -0.628 54.234 54.840 0.036 0.000 0.819 201 L CB 2.021 44.083 42.059 0.004 0.000 1.212 201 L HN -0.021 nan 8.230 nan 0.000 0.420 202 S N 0.785 116.491 115.700 0.010 0.000 2.383 202 S HA -0.083 4.387 4.470 0.001 0.000 0.229 202 S C 0.641 175.236 174.600 -0.008 0.000 1.030 202 S CA 0.987 59.188 58.200 0.002 0.000 1.002 202 S CB 0.024 63.225 63.200 0.001 0.000 0.829 202 S HN 0.671 nan 8.310 nan 0.000 0.467 203 S N 0.995 116.687 115.700 -0.014 0.000 2.536 203 S HA 0.495 4.965 4.470 0.001 0.000 0.287 203 S C -2.854 171.727 174.600 -0.031 0.000 1.101 203 S CA -1.253 56.934 58.200 -0.022 0.000 0.950 203 S CB 1.773 64.960 63.200 -0.023 0.000 1.056 203 S HN -0.023 nan 8.310 nan 0.000 0.481 204 P HA 0.143 nan 4.420 nan 0.000 0.265 204 P C -1.030 176.233 177.300 -0.061 0.000 1.187 204 P CA -0.129 62.938 63.100 -0.054 0.000 0.766 204 P CB 0.384 32.051 31.700 -0.056 0.000 0.820 205 V N 2.683 122.550 119.914 -0.078 0.000 2.732 205 V HA 0.712 4.832 4.120 0.001 0.000 0.310 205 V C 0.393 176.425 176.094 -0.104 0.000 1.053 205 V CA -0.249 61.999 62.300 -0.086 0.000 0.957 205 V CB 1.930 33.697 31.823 -0.093 0.000 1.018 205 V HN 0.765 nan 8.190 nan 0.000 0.452 206 T N 0.831 115.327 114.554 -0.097 0.000 2.923 206 T HA 0.703 5.054 4.350 0.001 0.000 0.311 206 T C -1.136 173.508 174.700 -0.093 0.000 1.183 206 T CA -0.983 61.054 62.100 -0.105 0.000 1.020 206 T CB 2.128 70.943 68.868 -0.088 0.000 1.165 206 T HN 0.594 nan 8.240 nan 0.000 0.482 207 K N 1.136 121.480 120.400 -0.093 0.000 2.502 207 K HA 0.824 5.144 4.320 0.001 0.000 0.257 207 K C -1.124 175.456 176.600 -0.034 0.000 0.938 207 K CA -0.925 55.324 56.287 -0.063 0.000 0.819 207 K CB 2.652 35.106 32.500 -0.077 0.000 1.333 207 K HN 0.762 nan 8.250 nan 0.000 0.434 208 S N 0.420 116.115 115.700 -0.007 0.000 2.727 208 S HA 0.686 5.156 4.470 0.001 0.000 0.278 208 S C -1.688 172.947 174.600 0.058 0.000 1.186 208 S CA -0.930 57.238 58.200 -0.054 0.000 0.836 208 S CB 0.825 63.950 63.200 -0.126 0.000 1.186 208 S HN 0.566 nan 8.310 nan 0.000 0.499 209 F N -0.532 119.506 119.950 0.148 0.000 2.664 209 F HA 0.765 5.292 4.527 0.001 0.000 0.317 209 F C -1.004 174.885 175.800 0.148 0.000 1.108 209 F CA -0.980 57.102 58.000 0.137 0.000 0.957 209 F CB 0.838 39.930 39.000 0.152 0.000 1.365 209 F HN 0.352 nan 8.300 nan 0.000 0.475 210 N N 1.054 120.007 118.700 0.420 0.000 2.272 210 N HA 0.568 5.309 4.740 0.001 0.000 0.305 210 N C -0.494 175.199 175.510 0.304 0.000 1.103 210 N CA -0.728 52.490 53.050 0.281 0.000 0.791 210 N CB 3.027 41.604 38.487 0.149 0.000 1.356 210 N HN 0.714 nan 8.380 nan 0.000 0.486 211 R N 0.602 121.253 120.500 0.253 0.000 2.712 211 R HA 0.161 4.502 4.340 0.001 0.000 0.132 211 R C 1.011 177.385 176.300 0.124 0.000 1.923 211 R CA -0.279 55.941 56.100 0.199 0.000 1.539 211 R CB -0.481 29.972 30.300 0.254 0.000 1.362 211 R HN 0.525 nan 8.270 nan 0.000 0.472 212 N N 2.983 121.747 118.700 0.107 0.000 2.383 212 N HA -0.059 4.682 4.740 0.001 0.000 0.192 212 N C -0.133 175.407 175.510 0.049 0.000 1.141 212 N CA 0.191 53.282 53.050 0.070 0.000 0.851 212 N CB 0.226 38.750 38.487 0.060 0.000 0.976 212 N HN 0.447 nan 8.380 nan 0.000 0.465 213 E N 0.000 120.231 120.200 0.051 0.000 2.725 213 E HA 0.000 4.350 4.350 0.001 0.000 0.291 213 E CA 0.000 56.418 56.400 0.030 0.000 0.976 213 E CB 0.000 29.712 29.700 0.020 0.000 0.812 213 E HN 0.000 nan 8.360 nan 0.000 0.440