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 3ned_1_A DATA FIRST_RESID 1 DATA SEQUENCE EEDNMAIIKE FMRFKTHMEG SVNGHEFEIE GEGEGRPYEG TQTAKLKVTK DATA SEQUENCE GGPLPFAWDI LSPQFXXXSK AYVKHPADIP DYLKLSFPEG FKWERVMNFE DATA SEQUENCE DGGVVTVTQD SSLQDGEFIY KVKLRGTNFP SDGPVMQKKT MGWEACSERM DATA SEQUENCE YPEDGALKGE MKMRLKLKDG GHYDAEVKTT YKAKKPVQLP GAYNTNTKLD DATA SEQUENCE ITSHNEDYTI VEQYERNEGR HSTGGMDELY K 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 0.000 176.620 176.600 0.033 0.000 1.382 1 E CA 0.000 56.421 56.400 0.035 0.000 0.976 1 E CB 0.000 29.720 29.700 0.033 0.000 0.812 2 E N 1.540 121.753 120.200 0.022 0.000 2.028 2 E HA -0.180 4.200 4.350 0.050 0.000 0.191 2 E C 0.932 177.546 176.600 0.023 0.000 0.988 2 E CA 2.587 58.996 56.400 0.015 0.000 0.799 2 E CB -0.006 29.700 29.700 0.009 0.000 0.755 2 E HN 0.484 nan 8.360 nan 0.000 0.447 3 D N 0.097 120.513 120.400 0.028 0.000 2.123 3 D HA -0.182 4.488 4.640 0.050 0.000 0.196 3 D C 1.674 178.004 176.300 0.050 0.000 0.992 3 D CA 0.999 55.019 54.000 0.033 0.000 0.833 3 D CB -0.481 40.339 40.800 0.033 0.000 0.954 3 D HN 0.303 nan 8.370 nan 0.000 0.455 4 N N -0.055 118.683 118.700 0.063 0.000 2.216 4 N HA -0.063 4.707 4.740 0.050 0.000 0.183 4 N C 1.767 177.349 175.510 0.122 0.000 1.017 4 N CA 0.526 53.635 53.050 0.098 0.000 0.861 4 N CB 0.005 38.555 38.487 0.105 0.000 0.986 4 N HN 0.165 nan 8.380 nan 0.000 0.428 5 M N 0.209 119.867 119.600 0.096 0.000 2.374 5 M HA -0.055 4.455 4.480 0.050 0.000 0.264 5 M C 2.104 178.429 176.300 0.042 0.000 1.067 5 M CA 0.821 56.166 55.300 0.074 0.000 1.103 5 M CB 0.033 32.618 32.600 -0.025 0.000 1.402 5 M HN 0.176 nan 8.290 nan 0.000 0.444 6 A N 0.752 123.592 122.820 0.034 0.000 1.970 6 A HA -0.045 4.305 4.320 0.050 0.000 0.216 6 A C 1.996 179.593 177.584 0.022 0.000 1.170 6 A CA 1.046 53.095 52.037 0.020 0.000 0.645 6 A CB -0.641 18.368 19.000 0.015 0.000 0.816 6 A HN 0.655 nan 8.150 nan 0.000 0.447 7 I N -3.755 116.835 120.570 0.032 0.000 2.867 7 I HA 0.296 4.496 4.170 0.050 0.000 0.265 7 I C 0.422 176.515 176.117 -0.039 0.000 1.162 7 I CA 0.427 61.728 61.300 0.001 0.000 1.471 7 I CB 0.045 38.055 38.000 0.017 0.000 1.123 7 I HN -0.015 nan 8.210 nan 0.000 0.440 8 I N 3.494 124.081 120.570 0.028 0.000 2.282 8 I HA 0.229 4.429 4.170 0.050 0.000 0.290 8 I C 0.068 176.284 176.117 0.164 0.000 1.090 8 I CA -0.228 61.079 61.300 0.011 0.000 1.231 8 I CB 0.349 38.387 38.000 0.063 0.000 1.434 8 I HN 0.175 nan 8.210 nan 0.000 0.487 9 K N 4.380 124.820 120.400 0.066 0.000 2.118 9 K HA 0.166 4.516 4.320 0.050 0.000 0.240 9 K C 0.795 177.550 176.600 0.259 0.000 1.035 9 K CA -0.463 55.902 56.287 0.129 0.000 0.899 9 K CB 0.948 33.489 32.500 0.067 0.000 1.085 9 K HN 0.453 nan 8.250 nan 0.000 0.498 10 E N 0.112 120.456 120.200 0.240 0.000 2.418 10 E HA -0.086 4.295 4.350 0.050 0.000 0.197 10 E C -0.409 176.398 176.600 0.345 0.000 1.026 10 E CA 0.594 57.185 56.400 0.319 0.000 0.862 10 E CB 0.106 29.919 29.700 0.189 0.000 0.799 10 E HN 0.255 nan 8.360 nan 0.000 0.518 11 F N 1.052 121.085 119.950 0.138 0.000 2.518 11 F HA 0.399 4.955 4.527 0.049 0.000 0.323 11 F C -1.008 174.859 175.800 0.111 0.000 1.129 11 F CA -0.897 57.188 58.000 0.141 0.000 0.920 11 F CB 1.056 40.118 39.000 0.103 0.000 1.160 11 F HN -0.311 nan 8.300 nan 0.000 0.440 12 M N 5.995 125.309 119.600 -0.477 0.000 2.446 12 M HA 0.470 4.980 4.480 0.050 0.000 0.294 12 M C -0.742 175.361 176.300 -0.329 0.000 1.158 12 M CA -0.514 54.583 55.300 -0.338 0.000 0.899 12 M CB 2.906 35.385 32.600 -0.201 0.000 1.687 12 M HN 0.626 nan 8.290 nan 0.000 0.455 13 R N 1.457 121.814 120.500 -0.238 0.000 2.643 13 R HA 0.862 5.232 4.340 0.050 0.000 0.272 13 R C -0.970 175.418 176.300 0.146 0.000 0.995 13 R CA -0.465 55.574 56.100 -0.102 0.000 1.032 13 R CB 1.576 31.811 30.300 -0.109 0.000 1.126 13 R HN 0.612 nan 8.270 nan 0.000 0.505 14 F N -1.835 118.125 119.950 0.016 0.000 2.643 14 F HA 0.625 5.181 4.527 0.048 0.000 0.314 14 F C -1.264 174.508 175.800 -0.047 0.000 1.096 14 F CA -1.336 56.634 58.000 -0.050 0.000 0.953 14 F CB 1.460 40.362 39.000 -0.163 0.000 1.345 14 F HN 0.149 nan 8.300 nan 0.000 0.468 15 K N 0.929 121.480 120.400 0.252 0.000 2.316 15 K HA 0.656 5.006 4.320 0.050 0.000 0.251 15 K C -1.201 175.611 176.600 0.354 0.000 0.934 15 K CA -0.960 55.466 56.287 0.232 0.000 0.802 15 K CB 2.300 34.876 32.500 0.126 0.000 1.171 15 K HN 0.862 nan 8.250 nan 0.000 0.426 16 T N 0.756 115.565 114.554 0.425 0.000 2.906 16 T HA 0.281 4.661 4.350 0.050 0.000 0.295 16 T C -1.918 173.048 174.700 0.444 0.000 1.061 16 T CA -0.612 61.791 62.100 0.505 0.000 1.000 16 T CB 1.059 70.358 68.868 0.719 0.000 1.103 16 T HN 0.649 nan 8.240 nan 0.000 0.486 17 H N 4.328 123.589 119.070 0.318 0.000 2.759 17 H HA 0.525 5.112 4.556 0.051 0.000 0.354 17 H C -1.572 173.911 175.328 0.259 0.000 1.074 17 H CA -0.658 55.546 56.048 0.259 0.000 1.226 17 H CB 1.785 31.642 29.762 0.159 0.000 1.648 17 H HN 0.680 nan 8.280 nan 0.000 0.529 18 M N 4.452 123.889 119.600 -0.272 0.000 2.383 18 M HA 0.368 4.878 4.480 0.050 0.000 0.325 18 M C -1.368 174.609 176.300 -0.539 0.000 1.092 18 M CA -0.493 54.660 55.300 -0.244 0.000 0.961 18 M CB 1.848 34.513 32.600 0.108 0.000 1.672 18 M HN 0.645 nan 8.290 nan 0.000 0.438 19 E N 2.458 122.413 120.200 -0.407 0.000 2.183 19 E HA 0.772 5.152 4.350 0.050 0.000 0.271 19 E C -0.638 175.682 176.600 -0.467 0.000 0.919 19 E CA -0.666 55.513 56.400 -0.367 0.000 0.781 19 E CB 2.340 31.958 29.700 -0.136 0.000 1.140 19 E HN 0.917 nan 8.360 nan 0.000 0.402 20 G N 0.598 108.896 108.800 -0.836 0.000 2.550 20 G HA2 0.457 4.447 3.960 0.050 0.000 0.293 20 G HA3 0.457 4.447 3.960 0.050 0.000 0.293 20 G C -1.499 172.993 174.900 -0.680 0.000 1.402 20 G CA -0.447 44.221 45.100 -0.721 0.000 0.784 20 G HN 0.336 nan 8.290 nan 0.000 0.482 21 S N -1.559 114.047 115.700 -0.155 0.000 2.540 21 S HA 0.699 5.199 4.470 0.050 0.000 0.275 21 S C -1.401 173.300 174.600 0.167 0.000 1.123 21 S CA -0.473 57.778 58.200 0.084 0.000 0.907 21 S CB 1.842 65.047 63.200 0.009 0.000 1.081 21 S HN 1.046 nan 8.310 nan 0.000 0.476 22 V N 4.969 124.976 119.914 0.154 0.000 2.482 22 V HA 0.476 4.626 4.120 0.050 0.000 0.295 22 V C -0.351 175.767 176.094 0.041 0.000 1.026 22 V CA -0.813 61.421 62.300 -0.109 0.000 0.856 22 V CB 1.273 32.559 31.823 -0.894 0.000 1.001 22 V HN 1.042 nan 8.190 nan 0.000 0.424 23 N N 3.859 122.615 118.700 0.093 0.000 2.721 23 N HA -0.215 4.555 4.740 0.050 0.000 0.249 23 N C 1.188 176.769 175.510 0.119 0.000 1.072 23 N CA 1.942 55.059 53.050 0.113 0.000 0.710 23 N CB -1.063 37.497 38.487 0.123 0.000 0.993 23 N HN 1.547 nan 8.380 nan 0.000 0.547 24 G N -1.621 107.245 108.800 0.109 0.000 2.199 24 G HA2 -0.377 3.613 3.960 0.050 0.000 0.254 24 G HA3 -0.377 3.613 3.960 0.050 0.000 0.254 24 G C -0.106 174.873 174.900 0.132 0.000 0.982 24 G CA 0.580 45.738 45.100 0.096 0.000 0.632 24 G HN 0.870 nan 8.290 nan 0.000 0.529 25 H N 1.952 121.107 119.070 0.142 0.000 2.782 25 H HA 0.552 5.140 4.556 0.053 0.000 0.285 25 H C 0.298 175.811 175.328 0.308 0.000 1.093 25 H CA -0.299 55.879 56.048 0.216 0.000 1.410 25 H CB 0.491 30.418 29.762 0.275 0.000 1.439 25 H HN 0.248 nan 8.280 nan 0.000 0.469 26 E N 5.273 125.410 120.200 -0.105 0.000 2.313 26 E HA 0.216 4.596 4.350 0.050 0.000 0.272 26 E C -0.683 175.998 176.600 0.136 0.000 1.038 26 E CA -0.339 56.056 56.400 -0.007 0.000 0.863 26 E CB 1.450 31.101 29.700 -0.081 0.000 1.060 26 E HN 0.572 nan 8.360 nan 0.000 0.402 27 F N -1.477 118.527 119.950 0.090 0.000 2.741 27 F HA 0.579 5.139 4.527 0.056 0.000 0.313 27 F C -0.888 174.983 175.800 0.119 0.000 1.153 27 F CA -1.025 57.065 58.000 0.150 0.000 0.931 27 F CB 1.405 40.576 39.000 0.286 0.000 1.335 27 F HN 0.183 nan 8.300 nan 0.000 0.460 28 E N 1.448 121.793 120.200 0.242 0.000 2.340 28 E HA 0.720 5.100 4.350 0.050 0.000 0.273 28 E C -1.575 175.224 176.600 0.332 0.000 0.891 28 E CA -0.901 55.586 56.400 0.144 0.000 0.757 28 E CB 3.454 33.248 29.700 0.157 0.000 1.231 28 E HN 0.615 nan 8.360 nan 0.000 0.439 29 I N 1.520 122.253 120.570 0.273 0.000 2.582 29 I HA 0.294 4.494 4.170 0.050 0.000 0.292 29 I C -0.549 175.731 176.117 0.272 0.000 1.066 29 I CA -0.536 60.968 61.300 0.339 0.000 1.053 29 I CB 2.180 40.495 38.000 0.525 0.000 1.241 29 I HN 0.368 nan 8.210 nan 0.000 0.421 30 E N 2.963 123.313 120.200 0.249 0.000 2.244 30 E HA 0.803 5.183 4.350 0.050 0.000 0.266 30 E C -0.498 176.189 176.600 0.145 0.000 0.914 30 E CA -0.843 55.701 56.400 0.241 0.000 0.794 30 E CB 2.833 32.666 29.700 0.222 0.000 1.210 30 E HN 0.779 nan 8.360 nan 0.000 0.414 31 G N 1.127 110.017 108.800 0.150 0.000 2.608 31 G HA2 0.518 4.508 3.960 0.050 0.000 0.291 31 G HA3 0.518 4.508 3.960 0.050 0.000 0.291 31 G C -1.484 173.464 174.900 0.080 0.000 1.425 31 G CA -0.631 44.514 45.100 0.074 0.000 0.787 31 G HN 0.356 nan 8.290 nan 0.000 0.484 32 E N -1.530 118.645 120.200 -0.041 0.000 2.367 32 E HA 0.737 5.117 4.350 0.050 0.000 0.273 32 E C 0.056 176.351 176.600 -0.509 0.000 0.903 32 E CA -0.412 55.870 56.400 -0.197 0.000 0.764 32 E CB 2.395 32.021 29.700 -0.124 0.000 1.252 32 E HN 0.907 nan 8.360 nan 0.000 0.446 33 G N 0.257 108.409 108.800 -1.081 0.000 2.708 33 G HA2 0.720 4.710 3.960 0.050 0.000 0.289 33 G HA3 0.720 4.710 3.960 0.050 0.000 0.289 33 G C -1.482 172.928 174.900 -0.817 0.000 1.416 33 G CA -0.775 43.540 45.100 -1.309 0.000 0.829 33 G HN 0.576 nan 8.290 nan 0.000 0.480 34 E N -1.511 118.429 120.200 -0.434 0.000 2.407 34 E HA 0.711 5.091 4.350 0.050 0.000 0.279 34 E C -0.438 176.115 176.600 -0.079 0.000 1.012 34 E CA -0.810 55.462 56.400 -0.213 0.000 0.800 34 E CB 1.819 31.462 29.700 -0.095 0.000 1.276 34 E HN 1.567 nan 8.360 nan 0.000 0.452 35 G N 0.516 109.315 108.800 -0.001 0.000 2.340 35 G HA2 0.449 4.439 3.960 0.050 0.000 0.299 35 G HA3 0.449 4.439 3.960 0.050 0.000 0.299 35 G C -1.674 173.457 174.900 0.386 0.000 1.291 35 G CA -1.114 44.117 45.100 0.217 0.000 0.841 35 G HN 0.363 nan 8.290 nan 0.000 0.500 36 R N 0.870 121.636 120.500 0.443 0.000 2.363 36 R HA 0.413 4.783 4.340 0.050 0.000 0.297 36 R C -2.033 174.458 176.300 0.318 0.000 1.208 36 R CA -1.543 54.779 56.100 0.369 0.000 1.121 36 R CB 2.325 32.822 30.300 0.328 0.000 1.124 36 R HN 0.208 nan 8.270 nan 0.000 0.561 37 P HA -0.142 nan 4.420 nan 0.000 0.220 37 P C 0.136 177.300 177.300 -0.226 0.000 1.148 37 P CA 1.190 64.181 63.100 -0.181 0.000 0.803 37 P CB 0.182 31.535 31.700 -0.579 0.000 0.782 38 Y N -0.817 119.545 120.300 0.103 0.000 2.500 38 Y HA 0.097 4.677 4.550 0.051 0.000 0.270 38 Y C 1.898 177.864 175.900 0.111 0.000 1.134 38 Y CA 0.536 58.696 58.100 0.099 0.000 1.293 38 Y CB -0.427 38.081 38.460 0.080 0.000 1.063 38 Y HN 0.046 nan 8.280 nan 0.000 0.534 39 E N -0.840 119.503 120.200 0.237 0.000 2.452 39 E HA 0.184 4.564 4.350 0.050 0.000 0.197 39 E C 1.426 178.118 176.600 0.153 0.000 1.022 39 E CA 0.454 56.968 56.400 0.190 0.000 0.890 39 E CB 0.375 30.195 29.700 0.199 0.000 0.918 39 E HN 0.415 nan 8.360 nan 0.000 0.496 40 G N 2.380 111.268 108.800 0.146 0.000 2.137 40 G HA2 -0.270 3.720 3.960 0.050 0.000 0.237 40 G HA3 -0.270 3.720 3.960 0.050 0.000 0.237 40 G C 0.318 175.267 174.900 0.081 0.000 1.002 40 G CA 0.624 45.788 45.100 0.106 0.000 0.702 40 G HN 0.329 nan 8.290 nan 0.000 0.515 41 T N -2.469 112.157 114.554 0.120 0.000 2.887 41 T HA 0.799 5.179 4.350 0.050 0.000 0.288 41 T C -0.635 174.068 174.700 0.004 0.000 1.021 41 T CA 0.221 62.332 62.100 0.019 0.000 1.000 41 T CB 2.524 71.490 68.868 0.163 0.000 1.034 41 T HN 1.379 nan 8.240 nan 0.000 0.467 42 Q N 0.091 119.780 119.800 -0.185 0.000 2.578 42 Q HA 0.650 5.020 4.340 0.050 0.000 0.284 42 Q C -1.464 174.485 176.000 -0.084 0.000 0.960 42 Q CA -1.199 54.511 55.803 -0.156 0.000 0.809 42 Q CB 1.584 30.080 28.738 -0.404 0.000 1.462 42 Q HN 0.849 nan 8.270 nan 0.000 0.392 43 T N -1.672 112.896 114.554 0.023 0.000 2.916 43 T HA 0.943 5.323 4.350 0.050 0.000 0.292 43 T C -0.738 173.971 174.700 0.015 0.000 1.055 43 T CA -0.383 61.772 62.100 0.091 0.000 1.009 43 T CB 1.917 70.873 68.868 0.147 0.000 1.118 43 T HN 0.996 nan 8.240 nan 0.000 0.497 44 A N 1.550 124.407 122.820 0.063 0.000 2.486 44 A HA 0.744 5.094 4.320 0.050 0.000 0.300 44 A C -0.910 176.677 177.584 0.005 0.000 1.048 44 A CA -1.080 50.963 52.037 0.011 0.000 0.696 44 A CB 1.406 20.549 19.000 0.239 0.000 1.278 44 A HN 0.806 nan 8.150 nan 0.000 0.405 45 K N 2.217 122.584 120.400 -0.055 0.000 2.265 45 K HA 0.596 4.946 4.320 0.050 0.000 0.267 45 K C -1.179 175.385 176.600 -0.060 0.000 0.994 45 K CA -0.574 55.681 56.287 -0.053 0.000 0.860 45 K CB 1.348 33.814 32.500 -0.057 0.000 1.099 45 K HN 0.428 nan 8.250 nan 0.000 0.448 46 L N 2.673 123.849 121.223 -0.079 0.000 2.342 46 L HA 0.528 4.898 4.340 0.050 0.000 0.271 46 L C -0.262 176.585 176.870 -0.039 0.000 1.008 46 L CA -0.715 54.079 54.840 -0.076 0.000 0.818 46 L CB 1.399 43.417 42.059 -0.068 0.000 1.296 46 L HN 0.571 nan 8.230 nan 0.000 0.427 47 K N 1.455 121.877 120.400 0.036 0.000 2.507 47 K HA 0.484 4.834 4.320 0.050 0.000 0.251 47 K C -1.072 175.619 176.600 0.151 0.000 0.943 47 K CA -0.768 55.555 56.287 0.061 0.000 0.794 47 K CB 2.861 35.389 32.500 0.048 0.000 1.188 47 K HN 0.196 nan 8.250 nan 0.000 0.428 48 V N 2.958 122.975 119.914 0.171 0.000 2.479 48 V HA -0.031 4.119 4.120 0.050 0.000 0.281 48 V C 1.408 177.612 176.094 0.184 0.000 1.031 48 V CA 0.566 63.007 62.300 0.234 0.000 1.038 48 V CB 0.637 32.592 31.823 0.220 0.000 0.981 48 V HN 1.026 nan 8.190 nan 0.000 0.478 49 T N 1.111 115.790 114.554 0.208 0.000 2.990 49 T HA 0.281 4.661 4.350 0.050 0.000 0.250 49 T C 0.486 175.283 174.700 0.162 0.000 1.041 49 T CA -0.119 62.081 62.100 0.167 0.000 1.010 49 T CB 0.469 69.441 68.868 0.173 0.000 1.003 49 T HN 0.388 nan 8.240 nan 0.000 0.499 50 K N 0.223 120.743 120.400 0.201 0.000 2.523 50 K HA 0.596 4.946 4.320 0.050 0.000 0.257 50 K C 0.537 177.285 176.600 0.247 0.000 0.932 50 K CA -0.208 56.187 56.287 0.180 0.000 0.812 50 K CB 1.618 34.207 32.500 0.149 0.000 1.326 50 K HN 0.237 nan 8.250 nan 0.000 0.433 51 G N 0.787 109.715 108.800 0.213 0.000 2.143 51 G HA2 -0.228 3.762 3.960 0.050 0.000 0.249 51 G HA3 -0.228 3.762 3.960 0.050 0.000 0.249 51 G C 0.477 175.600 174.900 0.371 0.000 0.981 51 G CA 0.205 45.490 45.100 0.308 0.000 0.665 51 G HN 0.823 nan 8.290 nan 0.000 0.528 52 G N 0.245 109.178 108.800 0.222 0.000 2.476 52 G HA2 0.699 4.689 3.960 0.050 0.000 0.286 52 G HA3 0.699 4.689 3.960 0.050 0.000 0.286 52 G C -1.073 173.886 174.900 0.097 0.000 1.177 52 G CA -0.360 44.821 45.100 0.135 0.000 0.870 52 G HN 0.348 nan 8.290 nan 0.000 0.528 53 P HA 0.216 nan 4.420 nan 0.000 0.275 53 P C -0.235 176.986 177.300 -0.131 0.000 1.228 53 P CA -0.340 62.745 63.100 -0.024 0.000 0.786 53 P CB 1.168 32.849 31.700 -0.031 0.000 0.927 54 L N 4.262 125.330 121.223 -0.258 0.000 2.416 54 L HA 0.164 4.534 4.340 0.050 0.000 0.272 54 L C -1.060 175.418 176.870 -0.654 0.000 1.161 54 L CA -1.440 53.024 54.840 -0.626 0.000 0.845 54 L CB 0.462 41.891 42.059 -1.051 0.000 1.119 54 L HN 0.330 nan 8.230 nan 0.000 0.464 55 P HA 0.065 nan 4.420 nan 0.000 0.256 55 P C -0.743 176.419 177.300 -0.230 0.000 1.384 55 P CA 0.255 63.145 63.100 -0.349 0.000 0.879 55 P CB -0.189 31.347 31.700 -0.274 0.000 1.403 56 F N -2.503 117.276 119.950 -0.284 0.000 2.664 56 F HA 0.788 5.345 4.527 0.050 0.000 0.317 56 F C -0.809 174.797 175.800 -0.324 0.000 1.108 56 F CA -2.419 55.391 58.000 -0.316 0.000 0.957 56 F CB 0.399 39.182 39.000 -0.360 0.000 1.365 56 F HN -0.202 nan 8.300 nan 0.000 0.475 57 A N 2.896 125.647 122.820 -0.114 0.000 2.522 57 A HA 0.043 4.394 4.320 0.050 0.000 0.256 57 A C 0.910 178.429 177.584 -0.109 0.000 1.086 57 A CA -0.166 51.742 52.037 -0.215 0.000 0.763 57 A CB -0.507 18.354 19.000 -0.232 0.000 1.024 57 A HN 1.061 nan 8.150 nan 0.000 0.502 58 W N 2.803 123.862 121.300 -0.402 0.000 2.290 58 W HA -0.239 4.447 4.660 0.045 0.000 0.311 58 W C 0.482 177.018 176.519 0.027 0.000 1.238 58 W CA 2.342 59.570 57.345 -0.195 0.000 1.255 58 W CB -0.104 29.204 29.460 -0.252 0.000 1.145 58 W HN 0.835 nan 8.180 nan 0.000 0.506 59 D N 0.837 121.258 120.400 0.035 0.000 2.265 59 D HA -0.217 4.453 4.640 0.050 0.000 0.208 59 D C 1.942 178.413 176.300 0.285 0.000 0.977 59 D CA 1.998 56.075 54.000 0.128 0.000 0.871 59 D CB -0.612 40.095 40.800 -0.154 0.000 0.925 59 D HN 0.529 nan 8.370 nan 0.000 0.485 60 I N -2.454 118.191 120.570 0.126 0.000 2.830 60 I HA -0.099 4.101 4.170 0.050 0.000 0.263 60 I C 1.836 178.032 176.117 0.131 0.000 1.230 60 I CA 0.787 62.233 61.300 0.243 0.000 1.480 60 I CB -0.215 37.789 38.000 0.007 0.000 1.095 60 I HN -0.105 nan 8.210 nan 0.000 0.455 61 L N 1.119 122.279 121.223 -0.105 0.000 2.354 61 L HA 0.021 4.391 4.340 0.050 0.000 0.212 61 L C 2.887 179.651 176.870 -0.176 0.000 1.091 61 L CA 0.940 55.624 54.840 -0.259 0.000 0.828 61 L CB -0.542 41.182 42.059 -0.559 0.000 0.973 61 L HN 0.391 nan 8.230 nan 0.000 0.461 62 S N 0.567 116.260 115.700 -0.011 0.000 2.383 62 S HA -0.073 4.427 4.470 0.050 0.000 0.229 62 S C -0.630 174.100 174.600 0.217 0.000 1.030 62 S CA 0.845 59.235 58.200 0.317 0.000 1.002 62 S CB -1.699 61.817 63.200 0.528 0.000 0.829 62 S HN 0.235 nan 8.310 nan 0.000 0.467 63 P HA 0.072 nan 4.420 nan 0.000 0.237 63 P C 1.045 178.295 177.300 -0.085 0.000 1.178 63 P CA 0.693 63.723 63.100 -0.117 0.000 0.766 63 P CB -0.058 31.438 31.700 -0.340 0.000 0.876 64 Q N -1.617 118.139 119.800 -0.074 0.000 2.398 64 Q HA 0.137 4.507 4.340 0.050 0.000 0.204 64 Q C 0.732 176.660 176.000 -0.120 0.000 0.932 64 Q CA 0.444 56.224 55.803 -0.038 0.000 0.916 64 Q CB -0.349 28.273 28.738 -0.194 0.000 1.024 64 Q HN 0.334 nan 8.270 nan 0.000 0.504 70 K N 0.934 121.361 120.400 0.045 0.000 2.404 70 K HA 0.313 4.663 4.320 0.050 0.000 0.194 70 K C 1.569 178.144 176.600 -0.043 0.000 1.023 70 K CA 0.415 56.681 56.287 -0.036 0.000 1.094 70 K CB 0.295 32.676 32.500 -0.199 0.000 0.841 70 K HN 0.553 nan 8.250 nan 0.000 0.523 71 A N -0.235 122.610 122.820 0.042 0.000 2.132 71 A HA -0.025 4.325 4.320 0.050 0.000 0.213 71 A C 0.567 178.032 177.584 -0.199 0.000 1.154 71 A CA 0.526 52.487 52.037 -0.126 0.000 0.753 71 A CB -0.133 18.567 19.000 -0.500 0.000 0.826 71 A HN 0.181 nan 8.150 nan 0.000 0.469 72 Y N -0.056 120.186 120.300 -0.097 0.000 2.833 72 Y HA 0.392 4.974 4.550 0.053 0.000 0.339 72 Y C -0.102 175.771 175.900 -0.044 0.000 1.032 72 Y CA -0.626 57.440 58.100 -0.056 0.000 1.450 72 Y CB 0.093 38.552 38.460 -0.002 0.000 1.296 72 Y HN -0.040 nan 8.280 nan 0.000 0.535 73 V N 1.236 121.201 119.914 0.084 0.000 2.370 73 V HA 0.182 4.332 4.120 0.050 0.000 0.279 73 V C 0.179 176.326 176.094 0.088 0.000 1.029 73 V CA -1.542 60.793 62.300 0.059 0.000 0.870 73 V CB 1.559 33.417 31.823 0.058 0.000 0.984 73 V HN 0.223 nan 8.190 nan 0.000 0.451 74 K N 3.833 124.249 120.400 0.026 0.000 2.412 74 K HA 0.191 4.541 4.320 0.050 0.000 0.284 74 K C -0.777 175.787 176.600 -0.059 0.000 1.046 74 K CA -0.021 56.298 56.287 0.053 0.000 0.999 74 K CB 0.132 32.671 32.500 0.064 0.000 0.941 74 K HN 0.770 nan 8.250 nan 0.000 0.474 75 H N 3.886 122.966 119.070 0.016 0.000 2.495 75 H HA 0.321 4.908 4.556 0.051 0.000 0.348 75 H C -2.221 173.104 175.328 -0.006 0.000 1.113 75 H CA -1.781 54.246 56.048 -0.035 0.000 1.195 75 H CB 1.353 31.060 29.762 -0.093 0.000 1.521 75 H HN 0.591 nan 8.280 nan 0.000 0.509 76 P HA -0.017 nan 4.420 nan 0.000 0.266 76 P C 0.249 177.602 177.300 0.088 0.000 1.193 76 P CA 0.061 63.209 63.100 0.079 0.000 0.770 76 P CB 0.721 32.465 31.700 0.074 0.000 0.836 77 A N 2.717 125.595 122.820 0.095 0.000 2.019 77 A HA -0.175 4.175 4.320 0.050 0.000 0.219 77 A C 1.390 179.008 177.584 0.056 0.000 1.164 77 A CA 1.828 53.909 52.037 0.074 0.000 0.644 77 A CB -0.944 18.095 19.000 0.065 0.000 0.805 77 A HN 0.669 nan 8.150 nan 0.000 0.449 78 D N -0.859 119.590 120.400 0.081 0.000 2.328 78 D HA 0.141 4.811 4.640 0.050 0.000 0.221 78 D C 0.161 176.485 176.300 0.040 0.000 1.072 78 D CA -0.076 53.971 54.000 0.079 0.000 0.850 78 D CB -0.352 40.516 40.800 0.113 0.000 0.922 78 D HN 0.430 nan 8.370 nan 0.000 0.516 79 I N 1.291 121.830 120.570 -0.051 0.000 2.354 79 I HA 0.259 4.459 4.170 0.050 0.000 0.286 79 I C -2.364 173.647 176.117 -0.177 0.000 1.007 79 I CA -2.410 58.772 61.300 -0.198 0.000 1.167 79 I CB 1.676 39.398 38.000 -0.463 0.000 1.320 79 I HN -0.389 nan 8.210 nan 0.000 0.458 80 P HA -0.073 nan 4.420 nan 0.000 0.262 80 P C -0.468 176.674 177.300 -0.263 0.000 1.182 80 P CA 0.103 63.121 63.100 -0.136 0.000 0.761 80 P CB 0.448 32.106 31.700 -0.070 0.000 0.795 81 D N 2.644 122.863 120.400 -0.302 0.000 2.639 81 D HA 0.005 4.675 4.640 0.050 0.000 0.233 81 D C 0.925 177.063 176.300 -0.269 0.000 1.161 81 D CA -0.494 53.187 54.000 -0.532 0.000 1.003 81 D CB -0.481 40.023 40.800 -0.493 0.000 1.034 81 D HN 0.312 nan 8.370 nan 0.000 0.514 82 Y N 2.343 122.445 120.300 -0.331 0.000 2.102 82 Y HA -0.267 4.312 4.550 0.049 0.000 0.280 82 Y C 1.598 177.331 175.900 -0.278 0.000 1.178 82 Y CA 1.821 59.775 58.100 -0.245 0.000 1.146 82 Y CB -0.039 38.291 38.460 -0.217 0.000 0.968 82 Y HN 0.321 nan 8.280 nan 0.000 0.504 83 L N -0.203 120.786 121.223 -0.390 0.000 2.109 83 L HA -0.182 4.188 4.340 0.050 0.000 0.207 83 L C 2.435 179.190 176.870 -0.191 0.000 1.086 83 L CA 1.415 55.890 54.840 -0.607 0.000 0.760 83 L CB -0.545 41.005 42.059 -0.847 0.000 0.910 83 L HN 0.139 nan 8.230 nan 0.000 0.437 84 K N 0.446 120.793 120.400 -0.088 0.000 2.057 84 K HA -0.124 4.226 4.320 0.050 0.000 0.207 84 K C 2.061 178.761 176.600 0.165 0.000 1.049 84 K CA 1.146 57.512 56.287 0.131 0.000 0.931 84 K CB -0.199 32.292 32.500 -0.016 0.000 0.714 84 K HN 0.254 nan 8.250 nan 0.000 0.440 85 L N 1.333 122.541 121.223 -0.023 0.000 2.275 85 L HA -0.153 4.217 4.340 0.050 0.000 0.215 85 L C 2.475 179.290 176.870 -0.092 0.000 1.119 85 L CA 0.976 55.796 54.840 -0.034 0.000 0.790 85 L CB -0.587 41.432 42.059 -0.067 0.000 0.919 85 L HN 0.255 nan 8.230 nan 0.000 0.443 86 S N -0.459 115.099 115.700 -0.237 0.000 2.419 86 S HA -0.106 4.394 4.470 0.050 0.000 0.233 86 S C 0.724 175.148 174.600 -0.293 0.000 1.016 86 S CA 0.231 58.218 58.200 -0.354 0.000 0.974 86 S CB -0.641 62.233 63.200 -0.542 0.000 0.786 86 S HN 0.151 nan 8.310 nan 0.000 0.492 87 F N 3.032 123.018 119.950 0.060 0.000 2.459 87 F HA 0.323 4.880 4.527 0.050 0.000 0.346 87 F C -1.079 174.754 175.800 0.055 0.000 1.128 87 F CA -2.071 55.991 58.000 0.104 0.000 1.268 87 F CB 0.670 39.775 39.000 0.175 0.000 1.161 87 F HN -0.002 nan 8.300 nan 0.000 0.583 88 P HA -0.034 nan 4.420 nan 0.000 0.240 88 P C 0.591 177.991 177.300 0.168 0.000 1.190 88 P CA 0.861 64.100 63.100 0.232 0.000 0.781 88 P CB 0.256 32.036 31.700 0.134 0.000 0.931 89 E N 0.405 120.631 120.200 0.043 0.000 2.153 89 E HA 0.097 4.477 4.350 0.050 0.000 0.194 89 E C 1.515 178.059 176.600 -0.093 0.000 0.988 89 E CA 1.179 57.568 56.400 -0.018 0.000 0.811 89 E CB -0.988 28.688 29.700 -0.040 0.000 0.746 89 E HN 0.289 nan 8.360 nan 0.000 0.466 90 G N -0.039 108.548 108.800 -0.355 0.000 2.593 90 G HA2 -0.166 3.824 3.960 0.050 0.000 0.237 90 G HA3 -0.166 3.824 3.960 0.050 0.000 0.237 90 G C -0.222 174.517 174.900 -0.269 0.000 1.312 90 G CA -0.133 44.554 45.100 -0.688 0.000 0.896 90 G HN 0.455 nan 8.290 nan 0.000 0.574 91 F N -2.131 117.639 119.950 -0.301 0.000 2.711 91 F HA 0.892 5.448 4.527 0.049 0.000 0.313 91 F C -0.629 175.170 175.800 -0.001 0.000 1.141 91 F CA -1.395 56.520 58.000 -0.142 0.000 0.941 91 F CB 1.313 40.230 39.000 -0.139 0.000 1.349 91 F HN 0.621 nan 8.300 nan 0.000 0.464 92 K N 1.695 122.218 120.400 0.206 0.000 2.328 92 K HA 0.485 4.835 4.320 0.050 0.000 0.246 92 K C -1.663 175.122 176.600 0.308 0.000 0.955 92 K CA -0.782 55.545 56.287 0.068 0.000 0.817 92 K CB 2.605 35.101 32.500 -0.006 0.000 1.208 92 K HN 0.828 nan 8.250 nan 0.000 0.432 93 W N 0.994 122.281 121.300 -0.023 0.000 3.033 93 W HA 0.554 5.243 4.660 0.049 0.000 0.336 93 W C -1.251 175.151 176.519 -0.194 0.000 1.173 93 W CA -0.678 56.568 57.345 -0.165 0.000 1.185 93 W CB 1.032 30.282 29.460 -0.350 0.000 1.425 93 W HN 0.513 nan 8.180 nan 0.000 0.536 94 E N 2.195 122.452 120.200 0.093 0.000 2.275 94 E HA 0.480 4.860 4.350 0.050 0.000 0.270 94 E C -1.263 175.381 176.600 0.074 0.000 0.882 94 E CA -0.964 55.441 56.400 0.007 0.000 0.758 94 E CB 3.632 33.303 29.700 -0.047 0.000 1.195 94 E HN 0.418 nan 8.360 nan 0.000 0.419 95 R N 1.937 122.494 120.500 0.094 0.000 2.725 95 R HA 0.610 4.980 4.340 0.050 0.000 0.277 95 R C -1.726 174.582 176.300 0.014 0.000 0.987 95 R CA -0.608 55.533 56.100 0.070 0.000 0.901 95 R CB 1.769 32.193 30.300 0.207 0.000 1.207 95 R HN 0.319 nan 8.270 nan 0.000 0.463 96 V N 4.921 124.820 119.914 -0.025 0.000 2.540 96 V HA 0.499 4.649 4.120 0.050 0.000 0.302 96 V C -0.355 175.695 176.094 -0.073 0.000 1.035 96 V CA -0.704 61.576 62.300 -0.035 0.000 0.873 96 V CB 1.883 33.680 31.823 -0.043 0.000 0.992 96 V HN 0.760 nan 8.190 nan 0.000 0.428 97 M N 4.406 123.965 119.600 -0.068 0.000 2.190 97 M HA 0.505 5.015 4.480 0.050 0.000 0.312 97 M C -0.757 175.434 176.300 -0.181 0.000 0.990 97 M CA -0.413 54.767 55.300 -0.201 0.000 0.927 97 M CB 1.669 34.133 32.600 -0.227 0.000 1.571 97 M HN 0.464 nan 8.290 nan 0.000 0.427 98 N N 3.093 121.641 118.700 -0.254 0.000 2.469 98 N HA 0.440 5.210 4.740 0.050 0.000 0.253 98 N C -1.374 173.979 175.510 -0.262 0.000 0.970 98 N CA -0.050 52.904 53.050 -0.160 0.000 0.940 98 N CB 0.933 39.355 38.487 -0.110 0.000 1.128 98 N HN 0.417 nan 8.380 nan 0.000 0.503 99 F N 0.790 120.686 119.950 -0.090 0.000 2.380 99 F HA 0.122 4.678 4.527 0.048 0.000 0.325 99 F C 2.149 177.864 175.800 -0.142 0.000 1.136 99 F CA -0.557 57.340 58.000 -0.172 0.000 1.171 99 F CB 0.960 39.897 39.000 -0.105 0.000 1.230 99 F HN 0.480 nan 8.300 nan 0.000 0.554 100 E N -0.230 119.962 120.200 -0.014 0.000 2.268 100 E HA -0.192 4.188 4.350 0.050 0.000 0.195 100 E C 0.478 177.150 176.600 0.119 0.000 0.995 100 E CA 1.388 57.809 56.400 0.035 0.000 0.836 100 E CB -0.409 29.309 29.700 0.030 0.000 0.763 100 E HN 0.676 nan 8.360 nan 0.000 0.491 101 D N -0.365 120.170 120.400 0.224 0.000 2.358 101 D HA 0.130 4.800 4.640 0.050 0.000 0.224 101 D C 1.239 177.604 176.300 0.108 0.000 1.123 101 D CA 0.298 54.414 54.000 0.194 0.000 0.833 101 D CB 0.494 41.464 40.800 0.282 0.000 0.946 101 D HN 0.321 nan 8.370 nan 0.000 0.505 102 G N -0.696 108.144 108.800 0.067 0.000 2.195 102 G HA2 -0.173 3.817 3.960 0.050 0.000 0.246 102 G HA3 -0.173 3.817 3.960 0.050 0.000 0.246 102 G C 0.705 175.534 174.900 -0.118 0.000 0.984 102 G CA -0.097 44.996 45.100 -0.012 0.000 0.633 102 G HN 0.781 nan 8.290 nan 0.000 0.525 103 G N -0.689 108.001 108.800 -0.184 0.000 2.491 103 G HA2 0.562 4.553 3.960 0.050 0.000 0.238 103 G HA3 0.562 4.553 3.960 0.050 0.000 0.238 103 G C -0.268 174.424 174.900 -0.346 0.000 1.277 103 G CA 0.571 45.191 45.100 -0.801 0.000 0.851 103 G HN 1.100 nan 8.290 nan 0.000 0.573 104 V N 1.590 121.225 119.914 -0.466 0.000 2.709 104 V HA 0.462 4.612 4.120 0.050 0.000 0.308 104 V C -0.404 175.748 176.094 0.096 0.000 1.062 104 V CA -0.659 61.613 62.300 -0.046 0.000 0.901 104 V CB 2.095 33.873 31.823 -0.075 0.000 1.003 104 V HN 0.573 nan 8.190 nan 0.000 0.425 105 V N 3.198 123.273 119.914 0.267 0.000 2.487 105 V HA 0.555 4.705 4.120 0.050 0.000 0.298 105 V C -0.016 176.143 176.094 0.109 0.000 1.028 105 V CA -0.295 62.148 62.300 0.238 0.000 0.860 105 V CB 2.354 34.411 31.823 0.391 0.000 0.991 105 V HN 0.955 nan 8.190 nan 0.000 0.427 106 T N 4.497 119.083 114.554 0.055 0.000 2.797 106 T HA 0.659 5.039 4.350 0.050 0.000 0.279 106 T C -0.655 174.034 174.700 -0.018 0.000 0.991 106 T CA -0.406 61.698 62.100 0.007 0.000 0.979 106 T CB 1.586 70.444 68.868 -0.017 0.000 0.943 106 T HN 0.698 nan 8.240 nan 0.000 0.444 107 V N 3.067 122.957 119.914 -0.040 0.000 2.808 107 V HA 0.888 5.038 4.120 0.050 0.000 0.308 107 V C -0.590 175.351 176.094 -0.254 0.000 1.099 107 V CA -0.577 61.640 62.300 -0.138 0.000 0.920 107 V CB 2.203 33.950 31.823 -0.127 0.000 1.014 107 V HN 1.029 nan 8.190 nan 0.000 0.425 108 T N 2.895 117.237 114.554 -0.352 0.000 2.885 108 T HA 0.770 5.150 4.350 0.050 0.000 0.285 108 T C -0.793 173.517 174.700 -0.649 0.000 1.019 108 T CA -0.600 61.241 62.100 -0.431 0.000 1.010 108 T CB 1.967 70.680 68.868 -0.259 0.000 1.022 108 T HN 1.036 nan 8.240 nan 0.000 0.466 109 Q N 1.198 120.511 119.800 -0.812 0.000 2.340 109 Q HA 0.340 4.710 4.340 0.050 0.000 0.276 109 Q C -2.271 173.373 176.000 -0.595 0.000 1.048 109 Q CA -0.432 54.824 55.803 -0.913 0.000 0.832 109 Q CB 2.912 30.498 28.738 -1.919 0.000 1.373 109 Q HN 0.986 nan 8.270 nan 0.000 0.409 110 D N 0.398 120.581 120.400 -0.362 0.000 2.375 110 D HA 0.501 5.171 4.640 0.050 0.000 0.247 110 D C -1.346 174.856 176.300 -0.164 0.000 1.061 110 D CA -0.088 53.773 54.000 -0.233 0.000 0.834 110 D CB 1.396 42.124 40.800 -0.120 0.000 1.247 110 D HN 0.268 nan 8.370 nan 0.000 0.489 111 S N 1.795 117.345 115.700 -0.249 0.000 2.498 111 S HA 0.671 5.171 4.470 0.050 0.000 0.317 111 S C -0.963 173.689 174.600 0.087 0.000 1.090 111 S CA -0.728 57.428 58.200 -0.074 0.000 1.089 111 S CB 1.619 64.476 63.200 -0.571 0.000 0.997 111 S HN 0.413 nan 8.310 nan 0.000 0.470 112 S N 1.778 117.673 115.700 0.325 0.000 2.667 112 S HA 0.722 5.222 4.470 0.050 0.000 0.292 112 S C -1.506 173.395 174.600 0.502 0.000 1.126 112 S CA -0.677 57.727 58.200 0.340 0.000 0.881 112 S CB 1.542 64.842 63.200 0.165 0.000 1.132 112 S HN 0.551 nan 8.310 nan 0.000 0.492 113 L N 2.652 124.115 121.223 0.400 0.000 2.349 113 L HA 0.731 5.101 4.340 0.050 0.000 0.278 113 L C -1.120 175.803 176.870 0.088 0.000 0.996 113 L CA -0.146 54.806 54.840 0.185 0.000 0.825 113 L CB 1.574 43.741 42.059 0.179 0.000 1.243 113 L HN 0.653 nan 8.230 nan 0.000 0.412 114 Q N 3.365 123.176 119.800 0.019 0.000 2.292 114 Q HA 0.425 4.795 4.340 0.050 0.000 0.270 114 Q C -0.853 175.135 176.000 -0.021 0.000 1.024 114 Q CA -0.122 55.690 55.803 0.013 0.000 0.768 114 Q CB 1.296 30.050 28.738 0.026 0.000 1.250 114 Q HN 0.666 nan 8.270 nan 0.000 0.447 115 D N 3.856 124.245 120.400 -0.018 0.000 2.751 115 D HA -0.219 4.451 4.640 0.050 0.000 0.233 115 D C 0.555 176.824 176.300 -0.052 0.000 1.149 115 D CA 1.877 55.862 54.000 -0.025 0.000 0.682 115 D CB -1.134 39.658 40.800 -0.012 0.000 1.068 115 D HN 1.136 nan 8.370 nan 0.000 0.429 116 G N -0.539 108.208 108.800 -0.087 0.000 2.159 116 G HA2 -0.324 3.666 3.960 0.050 0.000 0.256 116 G HA3 -0.324 3.666 3.960 0.050 0.000 0.256 116 G C 0.060 174.826 174.900 -0.225 0.000 0.977 116 G CA 0.667 45.682 45.100 -0.141 0.000 0.652 116 G HN 0.507 nan 8.290 nan 0.000 0.531 117 E N -0.915 119.162 120.200 -0.206 0.000 2.277 117 E HA 0.594 4.974 4.350 0.050 0.000 0.266 117 E C -0.465 175.987 176.600 -0.247 0.000 0.901 117 E CA -1.067 55.194 56.400 -0.232 0.000 0.782 117 E CB 1.288 30.938 29.700 -0.084 0.000 1.228 117 E HN 0.138 nan 8.360 nan 0.000 0.424 118 F N 1.607 121.483 119.950 -0.124 0.000 2.471 118 F HA 0.170 4.727 4.527 0.050 0.000 0.353 118 F C 0.523 176.173 175.800 -0.249 0.000 1.113 118 F CA -0.355 57.515 58.000 -0.216 0.000 1.262 118 F CB 0.534 39.320 39.000 -0.358 0.000 1.146 118 F HN 0.120 nan 8.300 nan 0.000 0.578 119 I N 3.978 124.578 120.570 0.049 0.000 2.418 119 I HA 0.233 4.433 4.170 0.050 0.000 0.287 119 I C -0.997 175.210 176.117 0.151 0.000 1.008 119 I CA -1.051 60.279 61.300 0.049 0.000 1.104 119 I CB 1.020 39.078 38.000 0.098 0.000 1.264 119 I HN 0.391 nan 8.210 nan 0.000 0.438 120 Y N 4.452 124.848 120.300 0.161 0.000 2.341 120 Y HA 0.511 5.090 4.550 0.049 0.000 0.338 120 Y C 0.251 176.206 175.900 0.090 0.000 0.965 120 Y CA -1.662 56.483 58.100 0.075 0.000 1.108 120 Y CB 1.743 40.248 38.460 0.076 0.000 1.180 120 Y HN 0.417 nan 8.280 nan 0.000 0.458 121 K N 2.649 123.149 120.400 0.167 0.000 2.358 121 K HA 0.743 5.093 4.320 0.050 0.000 0.260 121 K C -1.844 174.727 176.600 -0.049 0.000 0.956 121 K CA -0.425 55.930 56.287 0.113 0.000 0.834 121 K CB 0.980 33.528 32.500 0.079 0.000 1.102 121 K HN 0.406 nan 8.250 nan 0.000 0.431 122 V N 4.320 124.198 119.914 -0.060 0.000 2.555 122 V HA 0.529 4.679 4.120 0.050 0.000 0.302 122 V C -0.560 175.413 176.094 -0.202 0.000 1.038 122 V CA -0.908 61.258 62.300 -0.223 0.000 0.887 122 V CB 1.661 33.343 31.823 -0.236 0.000 0.991 122 V HN 0.672 nan 8.190 nan 0.000 0.434 123 K N 4.363 124.614 120.400 -0.249 0.000 2.345 123 K HA 0.767 5.117 4.320 0.050 0.000 0.255 123 K C -1.385 175.096 176.600 -0.198 0.000 0.934 123 K CA -0.660 55.507 56.287 -0.200 0.000 0.801 123 K CB 2.903 35.306 32.500 -0.162 0.000 1.137 123 K HN 0.572 nan 8.250 nan 0.000 0.424 124 L N 1.995 123.118 121.223 -0.166 0.000 2.408 124 L HA 0.525 4.895 4.340 0.050 0.000 0.268 124 L C -1.266 175.563 176.870 -0.068 0.000 0.986 124 L CA -0.634 54.146 54.840 -0.101 0.000 0.820 124 L CB 1.867 43.898 42.059 -0.047 0.000 1.303 124 L HN 0.602 nan 8.230 nan 0.000 0.411 125 R N 3.533 124.018 120.500 -0.025 0.000 2.468 125 R HA 0.575 4.945 4.340 0.050 0.000 0.302 125 R C -1.089 175.237 176.300 0.043 0.000 1.041 125 R CA -0.451 55.646 56.100 -0.005 0.000 0.899 125 R CB 1.576 31.863 30.300 -0.021 0.000 1.167 125 R HN 0.845 nan 8.270 nan 0.000 0.483 126 G N 2.165 111.008 108.800 0.073 0.000 2.416 126 G HA2 0.500 4.490 3.960 0.050 0.000 0.324 126 G HA3 0.500 4.490 3.960 0.050 0.000 0.324 126 G C -0.564 174.421 174.900 0.142 0.000 1.194 126 G CA -0.311 44.891 45.100 0.170 0.000 0.922 126 G HN 0.566 nan 8.290 nan 0.000 0.467 127 T N -0.723 113.853 114.554 0.036 0.000 2.864 127 T HA 0.519 4.899 4.350 0.050 0.000 0.299 127 T C 0.278 174.832 174.700 -0.242 0.000 1.166 127 T CA -0.691 61.388 62.100 -0.036 0.000 1.007 127 T CB 1.832 70.676 68.868 -0.039 0.000 1.219 127 T HN 0.718 nan 8.240 nan 0.000 0.506 128 N N -1.004 117.621 118.700 -0.126 0.000 2.800 128 N HA -0.156 4.614 4.740 0.050 0.000 0.250 128 N C -1.054 174.327 175.510 -0.214 0.000 1.078 128 N CA 0.434 53.390 53.050 -0.156 0.000 0.804 128 N CB -1.934 36.452 38.487 -0.169 0.000 1.135 128 N HN 0.668 nan 8.380 nan 0.000 0.565 129 F N 0.771 120.705 119.950 -0.026 0.000 2.456 129 F HA 0.309 4.869 4.527 0.055 0.000 0.358 129 F C -1.325 174.456 175.800 -0.032 0.000 1.095 129 F CA -1.506 56.468 58.000 -0.043 0.000 1.216 129 F CB 0.516 39.453 39.000 -0.105 0.000 1.125 129 F HN -0.046 nan 8.300 nan 0.000 0.549 130 P HA -0.011 nan 4.420 nan 0.000 0.268 130 P C 0.462 177.795 177.300 0.055 0.000 1.205 130 P CA 0.113 63.254 63.100 0.068 0.000 0.771 130 P CB 0.839 32.568 31.700 0.050 0.000 0.858 131 S N 1.332 117.053 115.700 0.035 0.000 2.400 131 S HA -0.192 4.309 4.470 0.050 0.000 0.232 131 S C 1.068 175.664 174.600 -0.007 0.000 1.025 131 S CA 1.563 59.775 58.200 0.019 0.000 0.993 131 S CB -0.819 62.392 63.200 0.018 0.000 0.808 131 S HN 0.569 nan 8.310 nan 0.000 0.478 132 D N 1.081 121.475 120.400 -0.011 0.000 2.368 132 D HA 0.302 4.973 4.640 0.050 0.000 0.218 132 D C 0.821 177.090 176.300 -0.052 0.000 1.112 132 D CA -0.002 53.981 54.000 -0.029 0.000 0.834 132 D CB -0.505 40.284 40.800 -0.019 0.000 0.953 132 D HN 0.436 nan 8.370 nan 0.000 0.505 133 G N 1.273 110.038 108.800 -0.058 0.000 2.588 133 G HA2 0.339 4.329 3.960 0.050 0.000 0.281 133 G HA3 0.339 4.329 3.960 0.050 0.000 0.281 133 G C -1.484 173.290 174.900 -0.211 0.000 1.236 133 G CA -1.144 43.887 45.100 -0.115 0.000 0.969 133 G HN -0.108 nan 8.290 nan 0.000 0.504 134 P HA -0.035 nan 4.420 nan 0.000 0.225 134 P C 1.830 178.889 177.300 -0.402 0.000 1.156 134 P CA 0.379 63.237 63.100 -0.403 0.000 0.787 134 P CB 0.224 31.585 31.700 -0.565 0.000 0.802 135 V N 0.258 119.894 119.914 -0.464 0.000 2.255 135 V HA -0.172 3.978 4.120 0.050 0.000 0.243 135 V C 2.593 178.509 176.094 -0.297 0.000 1.038 135 V CA 1.703 63.729 62.300 -0.457 0.000 1.008 135 V CB -1.081 30.269 31.823 -0.789 0.000 0.645 135 V HN 0.013 nan 8.190 nan 0.000 0.449 136 M N -0.484 118.982 119.600 -0.222 0.000 2.394 136 M HA -0.030 4.480 4.480 0.050 0.000 0.264 136 M C 1.804 178.038 176.300 -0.111 0.000 1.073 136 M CA 1.192 56.423 55.300 -0.116 0.000 1.111 136 M CB -0.934 31.636 32.600 -0.051 0.000 1.401 136 M HN 0.345 nan 8.290 nan 0.000 0.448 137 Q N 0.550 120.267 119.800 -0.137 0.000 2.319 137 Q HA 0.121 4.491 4.340 0.050 0.000 0.202 137 Q C -0.089 175.824 176.000 -0.144 0.000 0.896 137 Q CA 0.028 55.757 55.803 -0.122 0.000 0.942 137 Q CB 0.268 28.941 28.738 -0.108 0.000 1.083 137 Q HN 0.454 nan 8.270 nan 0.000 0.510 138 K N 0.755 121.044 120.400 -0.185 0.000 3.244 138 K HA -0.186 4.164 4.320 0.050 0.000 0.270 138 K C -0.067 176.423 176.600 -0.184 0.000 1.016 138 K CA 0.483 56.645 56.287 -0.209 0.000 0.754 138 K CB -0.990 31.384 32.500 -0.210 0.000 1.326 138 K HN 0.147 nan 8.250 nan 0.000 0.465 139 K N 0.382 120.665 120.400 -0.195 0.000 2.514 139 K HA 0.030 4.380 4.320 0.050 0.000 0.207 139 K C 0.496 176.992 176.600 -0.173 0.000 1.035 139 K CA 0.291 56.479 56.287 -0.164 0.000 1.113 139 K CB 0.782 33.186 32.500 -0.161 0.000 0.846 139 K HN 0.449 nan 8.250 nan 0.000 0.491 140 T N -1.216 113.219 114.554 -0.197 0.000 2.952 140 T HA 0.570 4.950 4.350 0.050 0.000 0.286 140 T C 0.250 174.857 174.700 -0.155 0.000 1.024 140 T CA -0.994 60.988 62.100 -0.196 0.000 1.029 140 T CB 1.235 69.952 68.868 -0.252 0.000 1.094 140 T HN 0.192 nan 8.240 nan 0.000 0.515 141 M N -0.068 119.450 119.600 -0.137 0.000 4.125 141 M HA 0.586 5.096 4.480 0.050 0.000 0.476 141 M C 0.176 176.448 176.300 -0.047 0.000 1.980 141 M CA -0.550 54.711 55.300 -0.065 0.000 0.547 141 M CB 0.257 32.837 32.600 -0.034 0.000 1.434 141 M HN 1.376 nan 8.290 nan 0.000 0.548 142 G N 0.371 109.107 108.800 -0.106 0.000 2.712 142 G HA2 -0.159 3.831 3.960 0.050 0.000 0.686 142 G HA3 -0.159 3.831 3.960 0.050 0.000 0.686 142 G C -1.376 173.474 174.900 -0.083 0.000 1.321 142 G CA -0.946 44.127 45.100 -0.044 0.000 0.813 142 G HN 0.645 nan 8.290 nan 0.000 0.599 143 W N 1.108 122.501 121.300 0.156 0.000 2.261 143 W HA 0.543 5.243 4.660 0.067 0.000 0.323 143 W C 1.024 177.626 176.519 0.139 0.000 1.243 143 W CA -0.547 56.888 57.345 0.150 0.000 1.210 143 W CB 0.691 30.227 29.460 0.128 0.000 1.149 143 W HN 0.521 nan 8.180 nan 0.000 0.562 144 E N 1.418 121.856 120.200 0.397 0.000 2.408 144 E HA 0.238 4.619 4.350 0.050 0.000 0.259 144 E C 0.220 176.955 176.600 0.225 0.000 1.110 144 E CA -0.122 56.439 56.400 0.268 0.000 0.929 144 E CB 0.429 30.243 29.700 0.190 0.000 0.971 144 E HN 0.497 nan 8.360 nan 0.000 0.438 145 A N 1.154 124.066 122.820 0.153 0.000 2.520 145 A HA 0.119 4.469 4.320 0.050 0.000 0.235 145 A C 0.120 177.740 177.584 0.061 0.000 1.065 145 A CA -0.122 51.976 52.037 0.101 0.000 0.764 145 A CB 0.186 19.237 19.000 0.085 0.000 1.002 145 A HN 0.627 nan 8.150 nan 0.000 0.502 146 C N 0.603 119.913 119.300 0.017 0.000 3.154 146 C HA 0.842 5.332 4.460 0.050 0.000 0.312 146 C C -0.065 174.896 174.990 -0.047 0.000 1.349 146 C CA -0.245 58.757 59.018 -0.026 0.000 1.518 146 C CB 1.707 29.404 27.740 -0.073 0.000 1.934 146 C HN 0.921 nan 8.230 nan 0.000 0.462 147 S N 1.803 117.464 115.700 -0.065 0.000 2.594 147 S HA 0.460 4.960 4.470 0.050 0.000 0.296 147 S C -1.349 173.188 174.600 -0.105 0.000 1.124 147 S CA -0.337 57.816 58.200 -0.079 0.000 1.011 147 S CB 1.424 64.588 63.200 -0.061 0.000 1.016 147 S HN 0.767 nan 8.310 nan 0.000 0.485 148 E N 2.351 122.470 120.200 -0.135 0.000 2.151 148 E HA 0.297 4.677 4.350 0.050 0.000 0.275 148 E C -0.718 175.775 176.600 -0.178 0.000 0.936 148 E CA -0.701 55.607 56.400 -0.154 0.000 0.777 148 E CB 0.718 30.314 29.700 -0.175 0.000 1.108 148 E HN 0.434 nan 8.360 nan 0.000 0.401 149 R N 4.225 124.644 120.500 -0.135 0.000 2.210 149 R HA 0.260 4.630 4.340 0.050 0.000 0.338 149 R C -0.261 175.974 176.300 -0.107 0.000 1.062 149 R CA -0.392 55.633 56.100 -0.124 0.000 0.902 149 R CB 0.611 30.868 30.300 -0.072 0.000 1.050 149 R HN 0.367 nan 8.270 nan 0.000 0.461 150 M N 4.138 123.594 119.600 -0.241 0.000 2.363 150 M HA 0.350 4.860 4.480 0.050 0.000 0.343 150 M C -0.476 175.822 176.300 -0.004 0.000 1.165 150 M CA -0.947 54.197 55.300 -0.259 0.000 1.046 150 M CB 0.928 33.070 32.600 -0.763 0.000 1.648 150 M HN 0.570 nan 8.290 nan 0.000 0.452 151 Y N 0.436 120.659 120.300 -0.128 0.000 2.604 151 Y HA 0.768 5.348 4.550 0.049 0.000 0.331 151 Y C -3.250 172.606 175.900 -0.073 0.000 1.158 151 Y CA -2.142 55.917 58.100 -0.069 0.000 1.056 151 Y CB 1.146 39.570 38.460 -0.060 0.000 1.330 151 Y HN 0.466 nan 8.280 nan 0.000 0.457 152 P HA 0.273 nan 4.420 nan 0.000 0.279 152 P C -1.284 175.917 177.300 -0.165 0.000 1.239 152 P CA 0.074 63.053 63.100 -0.202 0.000 0.789 152 P CB 2.175 33.813 31.700 -0.104 0.000 0.933 153 E N 1.713 121.779 120.200 -0.223 0.000 2.347 153 E HA 0.148 4.528 4.350 0.050 0.000 0.285 153 E C -1.063 175.486 176.600 -0.086 0.000 0.925 153 E CA -0.429 55.911 56.400 -0.100 0.000 0.779 153 E CB 0.824 30.462 29.700 -0.103 0.000 1.233 153 E HN 0.287 nan 8.360 nan 0.000 0.414 154 D N 3.445 123.825 120.400 -0.034 0.000 2.692 154 D HA -0.211 4.459 4.640 0.050 0.000 0.233 154 D C 0.649 176.930 176.300 -0.032 0.000 1.172 154 D CA 2.529 56.514 54.000 -0.024 0.000 0.636 154 D CB -1.152 39.639 40.800 -0.016 0.000 1.028 154 D HN 1.001 nan 8.370 nan 0.000 0.419 155 G N -2.063 106.710 108.800 -0.045 0.000 2.159 155 G HA2 0.045 4.036 3.960 0.050 0.000 0.256 155 G HA3 0.045 4.036 3.960 0.050 0.000 0.256 155 G C 0.403 175.280 174.900 -0.038 0.000 0.977 155 G CA 0.778 45.860 45.100 -0.030 0.000 0.652 155 G HN 1.390 nan 8.290 nan 0.000 0.531 156 A N -1.209 121.552 122.820 -0.099 0.000 2.486 156 A HA 0.922 5.272 4.320 0.050 0.000 0.289 156 A C -0.843 176.579 177.584 -0.270 0.000 1.176 156 A CA -0.499 51.476 52.037 -0.103 0.000 0.757 156 A CB 1.706 20.692 19.000 -0.023 0.000 1.337 156 A HN 1.423 nan 8.150 nan 0.000 0.423 157 L N 0.529 121.605 121.223 -0.244 0.000 2.295 157 L HA 0.605 4.975 4.340 0.050 0.000 0.285 157 L C -0.351 176.442 176.870 -0.127 0.000 1.035 157 L CA 0.055 54.731 54.840 -0.274 0.000 0.806 157 L CB 0.946 42.829 42.059 -0.293 0.000 1.214 157 L HN 0.669 nan 8.230 nan 0.000 0.426 158 K N 3.411 123.618 120.400 -0.322 0.000 2.328 158 K HA 0.847 5.197 4.320 0.050 0.000 0.246 158 K C -0.684 175.800 176.600 -0.194 0.000 0.955 158 K CA -0.959 55.157 56.287 -0.284 0.000 0.817 158 K CB 2.130 34.325 32.500 -0.509 0.000 1.208 158 K HN 0.788 nan 8.250 nan 0.000 0.432 159 G N 1.231 109.987 108.800 -0.073 0.000 2.591 159 G HA2 0.482 4.472 3.960 0.050 0.000 0.306 159 G HA3 0.482 4.472 3.960 0.050 0.000 0.306 159 G C -1.324 173.550 174.900 -0.043 0.000 1.334 159 G CA -0.417 44.652 45.100 -0.051 0.000 0.981 159 G HN 0.509 nan 8.290 nan 0.000 0.491 160 E N 0.809 120.992 120.200 -0.030 0.000 2.293 160 E HA 0.648 5.028 4.350 0.050 0.000 0.270 160 E C -0.298 176.253 176.600 -0.082 0.000 0.879 160 E CA -0.696 55.677 56.400 -0.045 0.000 0.756 160 E CB 2.675 32.373 29.700 -0.003 0.000 1.208 160 E HN 0.677 nan 8.360 nan 0.000 0.428 161 M N 0.138 119.675 119.600 -0.105 0.000 2.534 161 M HA 0.491 5.001 4.480 0.050 0.000 0.280 161 M C -1.474 174.753 176.300 -0.121 0.000 1.217 161 M CA -1.078 54.151 55.300 -0.117 0.000 0.893 161 M CB 2.265 34.776 32.600 -0.148 0.000 1.730 161 M HN 0.190 nan 8.290 nan 0.000 0.483 162 K N 2.828 123.168 120.400 -0.101 0.000 2.263 162 K HA 0.666 5.016 4.320 0.050 0.000 0.272 162 K C -1.478 175.081 176.600 -0.069 0.000 1.033 162 K CA -0.286 55.947 56.287 -0.090 0.000 0.884 162 K CB 1.199 33.658 32.500 -0.068 0.000 1.107 162 K HN 0.866 nan 8.250 nan 0.000 0.460 163 M N 3.707 123.268 119.600 -0.065 0.000 2.363 163 M HA 0.412 4.923 4.480 0.050 0.000 0.343 163 M C -0.268 176.196 176.300 0.272 0.000 1.165 163 M CA -0.564 54.758 55.300 0.037 0.000 1.046 163 M CB 1.813 34.287 32.600 -0.211 0.000 1.648 163 M HN 0.346 nan 8.290 nan 0.000 0.452 164 R N 3.034 123.784 120.500 0.417 0.000 2.451 164 R HA 0.565 4.935 4.340 0.050 0.000 0.307 164 R C -1.535 175.028 176.300 0.438 0.000 0.965 164 R CA -0.642 55.658 56.100 0.334 0.000 0.865 164 R CB 1.572 31.915 30.300 0.072 0.000 1.174 164 R HN 0.649 nan 8.270 nan 0.000 0.455 165 L N 3.488 124.831 121.223 0.201 0.000 2.276 165 L HA 0.339 4.709 4.340 0.050 0.000 0.286 165 L C 0.246 177.134 176.870 0.031 0.000 1.061 165 L CA -0.463 54.266 54.840 -0.185 0.000 0.807 165 L CB 1.111 42.870 42.059 -0.500 0.000 1.177 165 L HN 0.313 nan 8.230 nan 0.000 0.429 166 K N 4.070 124.450 120.400 -0.033 0.000 2.382 166 K HA 0.371 4.721 4.320 0.050 0.000 0.275 166 K C -0.826 175.678 176.600 -0.160 0.000 1.009 166 K CA -0.119 56.076 56.287 -0.154 0.000 0.970 166 K CB 0.685 33.129 32.500 -0.094 0.000 0.934 166 K HN 0.417 nan 8.250 nan 0.000 0.479 167 L N 3.265 124.374 121.223 -0.189 0.000 2.325 167 L HA 0.232 4.602 4.340 0.050 0.000 0.278 167 L C 1.229 178.028 176.870 -0.118 0.000 1.023 167 L CA -0.548 54.211 54.840 -0.135 0.000 0.811 167 L CB 1.535 43.531 42.059 -0.105 0.000 1.249 167 L HN 0.594 nan 8.230 nan 0.000 0.431 168 K N 0.584 120.925 120.400 -0.099 0.000 2.103 168 K HA -0.146 4.204 4.320 0.050 0.000 0.207 168 K C 0.486 177.049 176.600 -0.062 0.000 1.048 168 K CA 1.337 57.581 56.287 -0.072 0.000 0.930 168 K CB 0.090 32.551 32.500 -0.065 0.000 0.716 168 K HN 0.583 nan 8.250 nan 0.000 0.444 169 D N -0.161 120.200 120.400 -0.064 0.000 2.328 169 D HA 0.101 4.771 4.640 0.050 0.000 0.226 169 D C 0.392 176.664 176.300 -0.047 0.000 1.066 169 D CA 0.490 54.462 54.000 -0.048 0.000 0.861 169 D CB 0.607 41.380 40.800 -0.044 0.000 0.912 169 D HN 0.342 nan 8.370 nan 0.000 0.521 170 G N -0.772 107.988 108.800 -0.068 0.000 2.576 170 G HA2 0.390 4.380 3.960 0.050 0.000 0.686 170 G HA3 0.390 4.380 3.960 0.050 0.000 0.686 170 G C 0.268 175.113 174.900 -0.092 0.000 1.242 170 G CA -0.513 44.543 45.100 -0.072 0.000 0.819 170 G HN 0.576 nan 8.290 nan 0.000 0.655 171 G N 0.394 109.118 108.800 -0.127 0.000 2.642 171 G HA2 0.306 4.296 3.960 0.050 0.000 0.231 171 G HA3 0.306 4.296 3.960 0.050 0.000 0.231 171 G C -0.336 174.366 174.900 -0.331 0.000 1.338 171 G CA 0.873 45.912 45.100 -0.102 0.000 0.883 171 G HN 2.155 nan 8.290 nan 0.000 0.570 172 H N -2.099 117.015 119.070 0.073 0.000 2.928 172 H HA 0.612 5.203 4.556 0.058 0.000 0.371 172 H C -1.196 174.236 175.328 0.174 0.000 1.186 172 H CA -0.380 55.728 56.048 0.101 0.000 1.134 172 H CB 1.910 31.726 29.762 0.090 0.000 1.824 172 H HN 0.745 nan 8.280 nan 0.000 0.554 173 Y N 1.785 122.182 120.300 0.161 0.000 2.345 173 Y HA 0.330 4.909 4.550 0.049 0.000 0.331 173 Y C -1.286 174.756 175.900 0.236 0.000 0.959 173 Y CA -0.967 57.228 58.100 0.157 0.000 1.204 173 Y CB 0.650 39.161 38.460 0.085 0.000 1.135 173 Y HN 0.597 nan 8.280 nan 0.000 0.477 174 D N 4.466 124.838 120.400 -0.047 0.000 2.193 174 D HA 0.664 5.334 4.640 0.050 0.000 0.249 174 D C -0.969 175.212 176.300 -0.199 0.000 1.034 174 D CA -0.152 53.823 54.000 -0.041 0.000 0.902 174 D CB 1.931 42.725 40.800 -0.010 0.000 1.182 174 D HN 0.654 nan 8.370 nan 0.000 0.436 175 A N 1.681 124.382 122.820 -0.197 0.000 2.371 175 A HA 0.469 4.820 4.320 0.050 0.000 0.311 175 A C -0.462 176.947 177.584 -0.293 0.000 1.068 175 A CA -0.766 50.988 52.037 -0.472 0.000 0.744 175 A CB 1.402 19.859 19.000 -0.905 0.000 1.239 175 A HN 0.311 nan 8.150 nan 0.000 0.435 176 E N 1.101 121.137 120.200 -0.273 0.000 2.227 176 E HA 0.497 4.877 4.350 0.050 0.000 0.282 176 E C -0.910 175.559 176.600 -0.217 0.000 1.015 176 E CA -0.231 56.053 56.400 -0.193 0.000 0.823 176 E CB 1.826 31.443 29.700 -0.137 0.000 1.081 176 E HN 0.345 nan 8.360 nan 0.000 0.396 177 V N 2.996 122.799 119.914 -0.186 0.000 2.709 177 V HA 0.431 4.581 4.120 0.050 0.000 0.308 177 V C -0.153 175.862 176.094 -0.133 0.000 1.062 177 V CA -0.872 61.318 62.300 -0.182 0.000 0.901 177 V CB 2.302 33.989 31.823 -0.226 0.000 1.003 177 V HN 0.489 nan 8.190 nan 0.000 0.425 178 K N 1.946 122.278 120.400 -0.112 0.000 2.427 178 K HA 0.780 5.130 4.320 0.050 0.000 0.252 178 K C -1.239 175.301 176.600 -0.100 0.000 0.931 178 K CA -0.312 55.923 56.287 -0.087 0.000 0.793 178 K CB 2.224 34.690 32.500 -0.057 0.000 1.211 178 K HN 0.812 nan 8.250 nan 0.000 0.426 179 T N 1.814 116.294 114.554 -0.123 0.000 2.893 179 T HA 0.367 4.747 4.350 0.050 0.000 0.293 179 T C -1.100 173.481 174.700 -0.197 0.000 1.027 179 T CA -0.653 61.336 62.100 -0.186 0.000 0.988 179 T CB 1.807 70.477 68.868 -0.329 0.000 1.043 179 T HN 0.493 nan 8.240 nan 0.000 0.461 180 T N 2.808 117.241 114.554 -0.202 0.000 2.797 180 T HA 0.572 4.952 4.350 0.050 0.000 0.279 180 T C -1.274 173.302 174.700 -0.207 0.000 0.991 180 T CA -0.492 61.521 62.100 -0.145 0.000 0.979 180 T CB 0.438 69.260 68.868 -0.077 0.000 0.943 180 T HN 0.436 nan 8.240 nan 0.000 0.444 181 Y N 1.808 122.150 120.300 0.069 0.000 2.350 181 Y HA 0.593 5.173 4.550 0.049 0.000 0.338 181 Y C 0.279 176.302 175.900 0.205 0.000 0.961 181 Y CA -0.917 57.291 58.100 0.181 0.000 1.100 181 Y CB 1.848 40.356 38.460 0.081 0.000 1.179 181 Y HN 0.429 nan 8.280 nan 0.000 0.454 182 K N 2.350 123.000 120.400 0.416 0.000 2.565 182 K HA 0.794 5.144 4.320 0.050 0.000 0.249 182 K C -0.980 175.762 176.600 0.237 0.000 0.958 182 K CA -0.669 55.814 56.287 0.326 0.000 0.806 182 K CB 1.245 33.859 32.500 0.190 0.000 1.194 182 K HN 0.798 nan 8.250 nan 0.000 0.434 183 A N 3.278 126.158 122.820 0.100 0.000 2.483 183 A HA 0.102 4.452 4.320 0.050 0.000 0.238 183 A C 0.295 177.870 177.584 -0.014 0.000 1.070 183 A CA 0.169 52.136 52.037 -0.116 0.000 0.770 183 A CB 0.258 18.984 19.000 -0.457 0.000 1.008 183 A HN 0.922 nan 8.150 nan 0.000 0.497 184 K N 0.152 120.525 120.400 -0.045 0.000 2.487 184 K HA 0.048 4.398 4.320 0.050 0.000 0.192 184 K C 0.423 177.006 176.600 -0.028 0.000 1.027 184 K CA 0.809 57.080 56.287 -0.027 0.000 1.054 184 K CB 0.085 32.562 32.500 -0.039 0.000 0.824 184 K HN 0.579 nan 8.250 nan 0.000 0.510 185 K N 0.567 120.940 120.400 -0.044 0.000 2.508 185 K HA 0.233 4.583 4.320 0.050 0.000 0.260 185 K C -2.841 173.750 176.600 -0.015 0.000 0.949 185 K CA -2.301 53.972 56.287 -0.024 0.000 0.834 185 K CB 2.131 34.614 32.500 -0.028 0.000 1.365 185 K HN -0.305 nan 8.250 nan 0.000 0.437 186 P HA 0.057 nan 4.420 nan 0.000 0.249 186 P C -0.188 177.150 177.300 0.064 0.000 1.737 186 P CA -0.182 62.947 63.100 0.049 0.000 1.128 186 P CB -0.012 31.712 31.700 0.039 0.000 1.942 187 V N 2.442 122.406 119.914 0.084 0.000 3.051 187 V HA 0.021 4.172 4.120 0.050 0.000 0.306 187 V C 1.228 177.438 176.094 0.192 0.000 1.083 187 V CA -0.272 62.080 62.300 0.086 0.000 1.104 187 V CB 0.503 32.266 31.823 -0.100 0.000 1.027 187 V HN 0.408 nan 8.190 nan 0.000 0.483 188 Q N 1.919 121.794 119.800 0.125 0.000 2.289 188 Q HA 0.268 4.638 4.340 0.050 0.000 0.273 188 Q C -0.885 175.202 176.000 0.146 0.000 1.029 188 Q CA -0.185 55.678 55.803 0.101 0.000 0.896 188 Q CB 0.448 29.211 28.738 0.042 0.000 1.182 188 Q HN 0.555 nan 8.270 nan 0.000 0.385 189 L N 7.320 128.546 121.223 0.005 0.000 2.395 189 L HA 0.441 4.811 4.340 0.050 0.000 0.269 189 L C -1.837 174.969 176.870 -0.107 0.000 1.133 189 L CA -1.846 52.880 54.840 -0.189 0.000 0.812 189 L CB 0.802 42.695 42.059 -0.276 0.000 1.125 189 L HN 0.653 nan 8.230 nan 0.000 0.452 190 P HA 0.198 nan 4.420 nan 0.000 0.279 190 P C -0.269 177.028 177.300 -0.005 0.000 1.276 190 P CA -0.388 62.674 63.100 -0.063 0.000 0.801 190 P CB 0.871 32.531 31.700 -0.067 0.000 1.127 191 G N -0.718 108.099 108.800 0.029 0.000 2.494 191 G HA2 0.461 4.451 3.960 0.050 0.000 0.270 191 G HA3 0.461 4.451 3.960 0.050 0.000 0.270 191 G C -0.507 174.508 174.900 0.191 0.000 1.423 191 G CA -0.407 44.742 45.100 0.083 0.000 1.055 191 G HN 0.645 nan 8.290 nan 0.000 0.536 192 A N -0.763 122.161 122.820 0.174 0.000 2.366 192 A HA 0.677 5.027 4.320 0.050 0.000 0.272 192 A C -0.565 177.167 177.584 0.248 0.000 1.135 192 A CA -0.127 52.023 52.037 0.188 0.000 0.804 192 A CB -0.298 18.762 19.000 0.100 0.000 1.064 192 A HN 1.377 nan 8.150 nan 0.000 0.499 193 Y N 0.278 120.570 120.300 -0.013 0.000 2.788 193 Y HA 0.660 5.240 4.550 0.050 0.000 0.335 193 Y C -1.128 174.741 175.900 -0.053 0.000 1.287 193 Y CA -1.605 56.464 58.100 -0.052 0.000 1.068 193 Y CB 0.947 39.337 38.460 -0.117 0.000 1.340 193 Y HN 0.449 nan 8.280 nan 0.000 0.449 194 N N 0.292 118.926 118.700 -0.109 0.000 2.321 194 N HA 0.442 5.212 4.740 0.050 0.000 0.299 194 N C -1.504 173.891 175.510 -0.192 0.000 1.048 194 N CA -0.645 52.283 53.050 -0.204 0.000 0.836 194 N CB 2.133 40.570 38.487 -0.082 0.000 1.269 194 N HN 0.692 nan 8.380 nan 0.000 0.486 195 T N 1.792 116.188 114.554 -0.262 0.000 2.743 195 T HA 0.355 4.735 4.350 0.050 0.000 0.292 195 T C -0.136 174.493 174.700 -0.119 0.000 0.972 195 T CA -0.645 61.350 62.100 -0.174 0.000 0.967 195 T CB 0.150 68.894 68.868 -0.206 0.000 0.926 195 T HN 0.207 nan 8.240 nan 0.000 0.459 196 N N 2.839 121.495 118.700 -0.073 0.000 2.422 196 N HA 0.416 5.186 4.740 0.050 0.000 0.266 196 N C -0.470 175.018 175.510 -0.037 0.000 1.007 196 N CA -0.267 52.757 53.050 -0.044 0.000 0.941 196 N CB 1.518 39.999 38.487 -0.010 0.000 1.115 196 N HN 0.452 nan 8.380 nan 0.000 0.492 197 T N 1.209 115.740 114.554 -0.038 0.000 2.876 197 T HA 0.408 4.788 4.350 0.050 0.000 0.289 197 T C -0.211 174.495 174.700 0.009 0.000 1.014 197 T CA -0.678 61.401 62.100 -0.035 0.000 0.986 197 T CB 1.977 70.796 68.868 -0.082 0.000 1.021 197 T HN 0.300 nan 8.240 nan 0.000 0.458 198 K N 2.920 123.342 120.400 0.038 0.000 2.507 198 K HA 0.627 4.977 4.320 0.050 0.000 0.252 198 K C -1.641 175.027 176.600 0.114 0.000 0.943 198 K CA -0.707 55.638 56.287 0.097 0.000 0.808 198 K CB 1.339 33.919 32.500 0.134 0.000 1.142 198 K HN 0.500 nan 8.250 nan 0.000 0.426 199 L N 4.116 125.430 121.223 0.152 0.000 2.333 199 L HA 0.517 4.887 4.340 0.050 0.000 0.280 199 L C -1.436 175.604 176.870 0.284 0.000 1.004 199 L CA -0.485 54.471 54.840 0.192 0.000 0.820 199 L CB 1.263 43.425 42.059 0.172 0.000 1.247 199 L HN 0.695 nan 8.230 nan 0.000 0.416 200 D N 5.713 126.296 120.400 0.305 0.000 2.498 200 D HA 0.382 5.052 4.640 0.050 0.000 0.247 200 D C -0.396 176.083 176.300 0.298 0.000 1.070 200 D CA -0.285 53.894 54.000 0.298 0.000 0.842 200 D CB 2.806 43.777 40.800 0.285 0.000 1.361 200 D HN 0.243 nan 8.370 nan 0.000 0.484 201 I N 2.259 122.996 120.570 0.279 0.000 2.322 201 I HA 0.038 4.238 4.170 0.050 0.000 0.292 201 I C 1.853 178.081 176.117 0.184 0.000 1.060 201 I CA 0.031 61.481 61.300 0.250 0.000 1.309 201 I CB 0.304 38.467 38.000 0.273 0.000 1.415 201 I HN 0.400 nan 8.210 nan 0.000 0.492 202 T N 1.100 115.740 114.554 0.143 0.000 3.051 202 T HA 0.094 4.474 4.350 0.050 0.000 0.255 202 T C 0.817 175.530 174.700 0.022 0.000 1.085 202 T CA 0.001 62.150 62.100 0.082 0.000 1.109 202 T CB 0.399 69.313 68.868 0.076 0.000 0.921 202 T HN 0.453 nan 8.240 nan 0.000 0.488 203 S N 0.602 116.305 115.700 0.004 0.000 2.537 203 S HA 0.607 5.107 4.470 0.050 0.000 0.270 203 S C -1.869 172.659 174.600 -0.120 0.000 1.142 203 S CA -0.869 57.269 58.200 -0.103 0.000 0.870 203 S CB 1.352 64.485 63.200 -0.111 0.000 1.112 203 S HN 0.885 nan 8.310 nan 0.000 0.466 204 H N 0.377 119.273 119.070 -0.290 0.000 3.068 204 H HA 0.602 5.167 4.556 0.014 0.000 0.342 204 H C -0.706 174.367 175.328 -0.424 0.000 1.284 204 H CA -1.098 54.673 56.048 -0.462 0.000 1.181 204 H CB 0.233 29.507 29.762 -0.813 0.000 1.898 204 H HN 0.540 nan 8.280 nan 0.000 0.540 205 N N 0.452 118.966 118.700 -0.311 0.000 2.379 205 N HA 0.027 4.797 4.740 0.050 0.000 0.260 205 N C 0.901 176.301 175.510 -0.182 0.000 1.254 205 N CA -0.176 52.727 53.050 -0.244 0.000 0.958 205 N CB 0.741 39.130 38.487 -0.162 0.000 1.208 205 N HN 0.972 nan 8.380 nan 0.000 0.532 206 E N -0.968 119.160 120.200 -0.120 0.000 2.118 206 E HA -0.240 4.140 4.350 0.050 0.000 0.195 206 E C -0.043 176.567 176.600 0.017 0.000 0.992 206 E CA 1.669 58.041 56.400 -0.047 0.000 0.804 206 E CB -0.100 29.580 29.700 -0.033 0.000 0.741 206 E HN 0.770 nan 8.360 nan 0.000 0.458 207 D N -1.709 118.696 120.400 0.008 0.000 2.368 207 D HA -0.088 4.582 4.640 0.050 0.000 0.218 207 D C -0.352 176.035 176.300 0.144 0.000 1.112 207 D CA -0.399 53.646 54.000 0.075 0.000 0.834 207 D CB -0.607 40.206 40.800 0.022 0.000 0.953 207 D HN 0.330 nan 8.370 nan 0.000 0.505 208 Y N -0.105 120.142 120.300 -0.087 0.000 4.177 208 Y HA -0.310 4.251 4.550 0.019 0.000 0.227 208 Y C 1.595 177.383 175.900 -0.187 0.000 1.154 208 Y CA 0.935 58.917 58.100 -0.196 0.000 1.887 208 Y CB -2.576 35.758 38.460 -0.209 0.000 1.594 208 Y HN 0.311 nan 8.280 nan 0.000 0.668 209 T N -2.991 111.547 114.554 -0.027 0.000 3.081 209 T HA 0.251 4.631 4.350 0.050 0.000 0.255 209 T C 0.506 175.163 174.700 -0.072 0.000 1.113 209 T CA 0.372 62.465 62.100 -0.012 0.000 1.082 209 T CB 0.565 69.442 68.868 0.014 0.000 0.939 209 T HN 0.194 nan 8.240 nan 0.000 0.506 210 I N 1.961 122.436 120.570 -0.159 0.000 2.478 210 I HA 0.554 4.754 4.170 0.050 0.000 0.287 210 I C -1.070 174.871 176.117 -0.293 0.000 1.042 210 I CA -1.186 60.005 61.300 -0.182 0.000 1.067 210 I CB 1.903 39.827 38.000 -0.127 0.000 1.233 210 I HN -0.044 nan 8.210 nan 0.000 0.431 211 V N 5.684 125.389 119.914 -0.348 0.000 2.888 211 V HA 0.457 4.607 4.120 0.050 0.000 0.309 211 V C -0.412 175.552 176.094 -0.217 0.000 1.114 211 V CA -0.740 61.303 62.300 -0.428 0.000 0.940 211 V CB 3.003 34.210 31.823 -1.027 0.000 1.021 211 V HN 0.641 nan 8.190 nan 0.000 0.426 212 E N 3.127 123.259 120.200 -0.114 0.000 2.199 212 E HA 0.669 5.049 4.350 0.050 0.000 0.269 212 E C -1.321 175.329 176.600 0.084 0.000 0.899 212 E CA -0.738 55.656 56.400 -0.010 0.000 0.772 212 E CB 2.464 32.161 29.700 -0.006 0.000 1.155 212 E HN 0.750 nan 8.360 nan 0.000 0.408 213 Q N 1.773 121.667 119.800 0.157 0.000 2.397 213 Q HA 0.493 4.863 4.340 0.050 0.000 0.275 213 Q C -1.473 174.681 176.000 0.257 0.000 1.090 213 Q CA -1.039 54.909 55.803 0.242 0.000 0.809 213 Q CB 2.241 31.176 28.738 0.329 0.000 1.362 213 Q HN 0.557 nan 8.270 nan 0.000 0.431 214 Y N 0.448 120.832 120.300 0.140 0.000 2.468 214 Y HA 0.563 5.141 4.550 0.047 0.000 0.342 214 Y C -1.213 174.762 175.900 0.124 0.000 1.021 214 Y CA -0.728 57.441 58.100 0.116 0.000 1.079 214 Y CB 2.167 40.684 38.460 0.095 0.000 1.226 214 Y HN 0.837 nan 8.280 nan 0.000 0.460 215 E N 5.410 125.144 120.200 -0.777 0.000 2.349 215 E HA 0.254 4.634 4.350 0.050 0.000 0.290 215 E C -1.798 174.479 176.600 -0.538 0.000 0.901 215 E CA -0.768 55.397 56.400 -0.393 0.000 0.800 215 E CB 1.129 30.747 29.700 -0.135 0.000 1.303 215 E HN 0.798 nan 8.360 nan 0.000 0.397 216 R N 3.856 124.179 120.500 -0.295 0.000 2.346 216 R HA 0.433 4.803 4.340 0.050 0.000 0.311 216 R C -1.079 175.190 176.300 -0.053 0.000 0.983 216 R CA -0.406 55.620 56.100 -0.123 0.000 0.880 216 R CB 0.849 31.181 30.300 0.053 0.000 1.100 216 R HN 0.486 nan 8.270 nan 0.000 0.453 217 N N 3.113 121.792 118.700 -0.035 0.000 2.371 217 N HA 0.147 4.917 4.740 0.050 0.000 0.291 217 N C -1.713 173.780 175.510 -0.029 0.000 1.053 217 N CA -0.548 52.480 53.050 -0.038 0.000 0.870 217 N CB 2.444 40.902 38.487 -0.048 0.000 1.503 217 N HN 0.622 nan 8.380 nan 0.000 0.485 218 E N 0.875 121.049 120.200 -0.044 0.000 2.241 218 E HA 0.455 4.835 4.350 0.050 0.000 0.263 218 E C -0.536 176.004 176.600 -0.099 0.000 0.882 218 E CA -0.782 55.587 56.400 -0.051 0.000 0.769 218 E CB 1.222 30.927 29.700 0.007 0.000 1.185 218 E HN 0.616 nan 8.360 nan 0.000 0.415 219 G N 3.907 112.579 108.800 -0.213 0.000 2.390 219 G HA2 0.389 4.379 3.960 0.050 0.000 0.270 219 G HA3 0.389 4.379 3.960 0.050 0.000 0.270 219 G C -0.518 174.339 174.900 -0.072 0.000 1.211 219 G CA -0.465 44.543 45.100 -0.153 0.000 0.842 219 G HN 0.328 nan 8.290 nan 0.000 0.519 220 R N 0.784 121.304 120.500 0.033 0.000 2.686 220 R HA 0.271 4.641 4.340 0.050 0.000 0.283 220 R C -0.399 175.920 176.300 0.031 0.000 0.978 220 R CA -0.929 55.183 56.100 0.019 0.000 0.897 220 R CB 1.271 31.588 30.300 0.029 0.000 1.192 220 R HN 0.667 nan 8.270 nan 0.000 0.457 221 H N 0.866 119.957 119.070 0.035 0.000 2.972 221 H HA -0.013 4.574 4.556 0.050 0.000 0.343 221 H C 0.911 176.255 175.328 0.027 0.000 1.054 221 H CA 0.969 57.040 56.048 0.039 0.000 1.412 221 H CB 0.978 30.737 29.762 -0.005 0.000 1.385 221 H HN 0.657 nan 8.280 nan 0.000 0.600 222 S N 0.748 116.539 115.700 0.151 0.000 2.526 222 S HA 0.042 4.542 4.470 0.050 0.000 0.220 222 S C 0.815 175.452 174.600 0.061 0.000 1.017 222 S CA 0.042 58.287 58.200 0.075 0.000 0.930 222 S CB 0.342 63.569 63.200 0.046 0.000 0.856 222 S HN 0.698 nan 8.310 nan 0.000 0.497 223 T N -3.245 111.364 114.554 0.092 0.000 2.910 223 T HA 0.724 5.104 4.350 0.050 0.000 0.287 223 T C 0.916 175.629 174.700 0.023 0.000 1.050 223 T CA -0.094 62.035 62.100 0.048 0.000 1.011 223 T CB 1.208 70.103 68.868 0.044 0.000 1.195 223 T HN 1.056 nan 8.240 nan 0.000 0.540 224 G N -0.832 107.956 108.800 -0.021 0.000 2.179 224 G HA2 0.325 4.315 3.960 0.050 0.000 0.220 224 G HA3 0.325 4.315 3.960 0.050 0.000 0.220 224 G C 1.162 176.014 174.900 -0.079 0.000 0.990 224 G CA 0.491 45.548 45.100 -0.071 0.000 0.646 224 G HN 2.455 nan 8.290 nan 0.000 0.517 225 G N -0.262 108.503 108.800 -0.059 0.000 2.645 225 G HA2 -0.176 3.814 3.960 0.050 0.000 0.246 225 G HA3 -0.176 3.814 3.960 0.050 0.000 0.246 225 G C 1.185 176.042 174.900 -0.072 0.000 1.322 225 G CA 0.702 45.769 45.100 -0.056 0.000 0.898 225 G HN 0.911 nan 8.290 nan 0.000 0.573 226 M N -0.143 119.424 119.600 -0.055 0.000 2.144 226 M HA -0.108 4.402 4.480 0.050 0.000 0.260 226 M C 2.037 178.308 176.300 -0.049 0.000 1.067 226 M CA 2.440 57.710 55.300 -0.049 0.000 1.095 226 M CB -0.897 31.692 32.600 -0.020 0.000 1.365 226 M HN 0.573 nan 8.290 nan 0.000 0.406 227 D N 0.383 120.750 120.400 -0.055 0.000 2.182 227 D HA -0.137 4.533 4.640 0.050 0.000 0.201 227 D C 1.750 177.993 176.300 -0.095 0.000 0.986 227 D CA 1.143 55.107 54.000 -0.059 0.000 0.847 227 D CB -0.127 40.637 40.800 -0.060 0.000 0.942 227 D HN 0.395 nan 8.370 nan 0.000 0.467 228 E N -0.228 119.879 120.200 -0.155 0.000 2.476 228 E HA 0.048 4.428 4.350 0.050 0.000 0.199 228 E C 0.582 177.101 176.600 -0.134 0.000 1.021 228 E CA -0.378 55.859 56.400 -0.273 0.000 0.907 228 E CB 0.289 29.659 29.700 -0.549 0.000 0.974 228 E HN 0.177 nan 8.360 nan 0.000 0.489 229 L N 1.313 122.458 121.223 -0.130 0.000 2.513 229 L HA -0.111 4.259 4.340 0.050 0.000 0.272 229 L C -0.057 176.752 176.870 -0.102 0.000 1.187 229 L CA 0.724 55.416 54.840 -0.246 0.000 0.895 229 L CB -0.524 41.341 42.059 -0.323 0.000 1.147 229 L HN 0.234 nan 8.230 nan 0.000 0.483 230 Y N 1.475 121.811 120.300 0.059 0.000 4.409 230 Y HA -0.367 4.213 4.550 0.049 0.000 0.228 230 Y C 1.203 177.140 175.900 0.062 0.000 1.108 230 Y CA 0.743 58.876 58.100 0.056 0.000 1.955 230 Y CB -1.393 37.090 38.460 0.038 0.000 1.615 230 Y HN 0.641 nan 8.280 nan 0.000 0.665 231 K N 0.000 120.512 120.400 0.186 0.000 2.780 231 K HA 0.000 4.350 4.320 0.050 0.000 0.191 231 K CA 0.000 56.376 56.287 0.148 0.000 0.838 231 K CB 0.000 32.586 32.500 0.143 0.000 1.064 231 K HN 0.000 nan 8.250 nan 0.000 0.543