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 1khq_1_A DATA FIRST_RESID 1 DATA SEQUENCE IPEYVDWRQK GAVTPVKNQG ScGSCWAFSA VVTIEGIIKI RTGNLNEYSE DATA SEQUENCE QELLDcDRRS YGcNGGYPWS ALQLVAQYGI HYRNTYPYEG VQRYcRSREK DATA SEQUENCE GPYAAKTDGV RQVQPYNEGA LLYSIANQPV SVVLEAAGKD FQLYRGGIFV DATA SEQUENCE GPcGNKVDHA VAAVGYGPNY ILIKNSWGTG WGENGYIRIK RGTGNSYGVc DATA SEQUENCE GLYTSSFYPV KN 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 I HA 0.000 nan 4.170 nan 0.000 0.288 1 I C 0.000 176.175 176.117 0.097 0.000 1.063 1 I CA 0.000 61.359 61.300 0.099 0.000 1.566 1 I CB 0.000 38.084 38.000 0.139 0.000 1.214 2 P HA 0.391 nan 4.420 nan 0.000 0.274 2 P C 0.085 177.453 177.300 0.113 0.000 1.246 2 P CA -0.353 62.780 63.100 0.055 0.000 0.795 2 P CB 0.706 32.389 31.700 -0.028 0.000 1.006 3 E N -0.995 119.248 120.200 0.072 0.000 2.216 3 E HA -0.063 4.287 4.350 -0.000 0.000 0.192 3 E C -0.339 176.181 176.600 -0.133 0.000 0.988 3 E CA 0.910 57.323 56.400 0.021 0.000 0.834 3 E CB -0.075 29.625 29.700 0.001 0.000 0.772 3 E HN 0.434 nan 8.360 nan 0.000 0.479 4 Y N -0.554 119.661 120.300 -0.141 0.000 2.421 4 Y HA 0.374 4.923 4.550 -0.000 0.000 0.339 4 Y C -0.648 174.961 175.900 -0.485 0.000 0.996 4 Y CA -0.902 57.026 58.100 -0.286 0.000 1.046 4 Y CB 1.976 40.347 38.460 -0.147 0.000 1.226 4 Y HN -0.340 nan 8.280 nan 0.000 0.445 5 V N 3.060 122.612 119.914 -0.605 0.000 2.638 5 V HA 0.454 4.574 4.120 -0.000 0.000 0.306 5 V C -1.395 174.445 176.094 -0.423 0.000 1.052 5 V CA -0.743 61.173 62.300 -0.640 0.000 0.885 5 V CB 2.122 33.394 31.823 -0.918 0.000 0.999 5 V HN 0.721 nan 8.190 nan 0.000 0.424 6 D N 2.559 122.729 120.400 -0.383 0.000 2.375 6 D HA 0.250 4.890 4.640 -0.000 0.000 0.241 6 D C 0.086 176.264 176.300 -0.204 0.000 1.361 6 D CA -0.446 53.440 54.000 -0.191 0.000 0.995 6 D CB 1.079 41.820 40.800 -0.099 0.000 1.312 6 D HN 0.494 nan 8.370 nan 0.000 0.576 7 W N 2.528 123.820 121.300 -0.014 0.000 2.468 7 W HA -0.007 4.653 4.660 -0.000 0.000 0.262 7 W C 2.140 178.665 176.519 0.010 0.000 1.241 7 W CA 0.080 57.426 57.345 0.002 0.000 1.232 7 W CB 0.238 29.713 29.460 0.024 0.000 1.124 7 W HN 0.294 nan 8.180 nan 0.000 0.597 8 R N 0.048 120.651 120.500 0.171 0.000 2.092 8 R HA -0.155 4.185 4.340 -0.000 0.000 0.231 8 R C 1.936 178.270 176.300 0.057 0.000 1.119 8 R CA 1.358 57.519 56.100 0.102 0.000 0.970 8 R CB -0.523 29.782 30.300 0.008 0.000 0.864 8 R HN 0.348 nan 8.270 nan 0.000 0.440 9 Q N 0.331 120.133 119.800 0.003 0.000 2.369 9 Q HA -0.046 4.294 4.340 -0.000 0.000 0.206 9 Q C 1.150 177.148 176.000 -0.004 0.000 0.963 9 Q CA 0.825 56.613 55.803 -0.026 0.000 0.894 9 Q CB 0.253 28.945 28.738 -0.078 0.000 0.965 9 Q HN 0.231 nan 8.270 nan 0.000 0.475 10 K N -0.382 120.042 120.400 0.040 0.000 2.387 10 K HA 0.114 4.434 4.320 -0.000 0.000 0.198 10 K C 0.574 177.268 176.600 0.157 0.000 1.022 10 K CA 0.490 56.833 56.287 0.093 0.000 1.128 10 K CB 0.873 33.452 32.500 0.132 0.000 0.853 10 K HN 0.286 nan 8.250 nan 0.000 0.523 11 G N 1.478 110.357 108.800 0.132 0.000 2.176 11 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.252 11 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.252 11 G C 0.528 175.509 174.900 0.134 0.000 1.024 11 G CA 0.387 45.555 45.100 0.114 0.000 0.755 11 G HN 0.411 nan 8.290 nan 0.000 0.507 12 A N -1.072 121.863 122.820 0.191 0.000 2.470 12 A HA 0.700 5.020 4.320 -0.000 0.000 0.251 12 A C 0.549 178.203 177.584 0.117 0.000 1.245 12 A CA 0.790 52.913 52.037 0.144 0.000 0.932 12 A CB 0.811 19.902 19.000 0.153 0.000 1.037 12 A HN 1.054 nan 8.150 nan 0.000 0.522 13 V N 1.302 121.302 119.914 0.143 0.000 2.577 13 V HA 0.422 4.542 4.120 -0.000 0.000 0.303 13 V C 0.442 176.612 176.094 0.125 0.000 1.042 13 V CA -0.253 62.136 62.300 0.148 0.000 0.872 13 V CB 1.562 33.514 31.823 0.215 0.000 0.998 13 V HN 0.489 nan 8.190 nan 0.000 0.423 14 T N 3.343 117.958 114.554 0.102 0.000 2.824 14 T HA 0.568 4.918 4.350 -0.000 0.000 0.277 14 T C -2.476 172.285 174.700 0.101 0.000 0.975 14 T CA -1.770 60.377 62.100 0.078 0.000 0.966 14 T CB 1.166 70.060 68.868 0.044 0.000 1.054 14 T HN 0.431 nan 8.240 nan 0.000 0.533 15 P HA 0.205 nan 4.420 nan 0.000 0.269 15 P C -0.490 176.860 177.300 0.084 0.000 1.217 15 P CA -0.537 62.620 63.100 0.096 0.000 0.783 15 P CB 0.220 31.963 31.700 0.071 0.000 0.898 16 V N 3.239 123.203 119.914 0.082 0.000 2.655 16 V HA 0.064 4.184 4.120 -0.000 0.000 0.300 16 V C 0.765 176.882 176.094 0.037 0.000 1.044 16 V CA 0.474 62.788 62.300 0.025 0.000 1.095 16 V CB 0.045 31.868 31.823 0.001 0.000 0.952 16 V HN 0.462 nan 8.190 nan 0.000 0.485 17 K N 3.078 123.492 120.400 0.024 0.000 2.258 17 K HA 0.485 4.805 4.320 -0.000 0.000 0.236 17 K C -0.501 176.054 176.600 -0.075 0.000 1.008 17 K CA -0.988 55.321 56.287 0.037 0.000 0.869 17 K CB 1.140 33.756 32.500 0.194 0.000 1.171 17 K HN 0.544 nan 8.250 nan 0.000 0.447 18 N N 1.692 120.333 118.700 -0.098 0.000 2.448 18 N HA 0.043 4.783 4.740 -0.000 0.000 0.279 18 N C 0.401 175.736 175.510 -0.292 0.000 1.025 18 N CA -0.166 52.798 53.050 -0.143 0.000 0.898 18 N CB 1.269 39.749 38.487 -0.011 0.000 1.303 18 N HN 0.547 nan 8.380 nan 0.000 0.495 19 Q N 2.556 122.021 119.800 -0.558 0.000 2.369 19 Q HA 0.159 4.499 4.340 -0.000 0.000 0.206 19 Q C 0.923 176.938 176.000 0.025 0.000 0.963 19 Q CA 0.640 56.088 55.803 -0.592 0.000 0.894 19 Q CB -0.030 28.279 28.738 -0.714 0.000 0.965 19 Q HN 0.680 nan 8.270 nan 0.000 0.475 20 G N 1.515 110.313 108.800 -0.004 0.000 2.569 20 G HA2 -0.414 3.546 3.960 -0.000 0.000 0.259 20 G HA3 -0.414 3.546 3.960 -0.000 0.000 0.259 20 G C 0.559 175.454 174.900 -0.008 0.000 1.263 20 G CA 0.727 45.843 45.100 0.027 0.000 0.928 20 G HN 0.707 nan 8.290 nan 0.000 0.572 21 S N -1.441 114.262 115.700 0.004 0.000 2.562 21 S HA 0.213 4.683 4.470 -0.000 0.000 0.221 21 S C 1.450 176.067 174.600 0.028 0.000 0.975 21 S CA 1.153 59.344 58.200 -0.014 0.000 0.918 21 S CB -0.421 62.768 63.200 -0.020 0.000 0.772 21 S HN 1.712 nan 8.310 nan 0.000 0.531 22 c N 3.134 121.780 118.600 0.077 0.000 2.593 22 c HA 0.667 5.237 4.570 -0.000 0.000 0.409 22 c C 1.415 175.593 174.090 0.147 0.000 1.304 22 c CA -0.532 55.870 56.329 0.122 0.000 2.007 22 c CB -0.642 41.972 42.510 0.173 0.000 2.614 22 c HN 0.570 nan 8.230 nan 0.000 0.585 23 G N 4.476 113.378 108.800 0.169 0.000 3.213 23 G HA2 0.304 4.264 3.960 -0.000 0.000 0.263 23 G HA3 0.304 4.264 3.960 -0.000 0.000 0.263 23 G C 0.725 175.809 174.900 0.308 0.000 0.829 23 G CA 0.301 45.529 45.100 0.213 0.000 1.983 23 G HN 1.133 nan 8.290 nan 0.000 0.616 24 S N -0.820 114.996 115.700 0.193 0.000 2.601 24 S HA -0.028 4.442 4.470 -0.000 0.000 0.244 24 S C 2.092 176.600 174.600 -0.154 0.000 1.001 24 S CA 0.166 58.342 58.200 -0.041 0.000 0.984 24 S CB -0.816 62.454 63.200 0.117 0.000 0.842 24 S HN 0.789 nan 8.310 nan 0.000 0.474 25 C N 1.261 120.591 119.300 0.050 0.000 2.403 25 C HA -0.093 4.367 4.460 -0.000 0.000 0.277 25 C C 2.697 177.666 174.990 -0.034 0.000 1.248 25 C CA 0.696 59.718 59.018 0.005 0.000 1.762 25 C CB -2.034 25.713 27.740 0.012 0.000 2.014 25 C HN 0.877 nan 8.230 nan 0.000 0.486 26 W N 2.465 123.761 121.300 -0.006 0.000 2.338 26 W HA -0.012 4.648 4.660 -0.000 0.000 0.304 26 W C 2.256 178.744 176.519 -0.052 0.000 1.212 26 W CA 1.513 58.822 57.345 -0.059 0.000 1.264 26 W CB -1.610 27.779 29.460 -0.119 0.000 1.142 26 W HN 0.493 nan 8.180 nan 0.000 0.512 27 A N 0.782 123.094 122.820 -0.847 0.000 1.897 27 A HA -0.046 4.274 4.320 -0.000 0.000 0.215 27 A C 1.903 179.213 177.584 -0.457 0.000 1.181 27 A CA 1.338 52.905 52.037 -0.783 0.000 0.620 27 A CB -1.371 16.892 19.000 -1.229 0.000 0.821 27 A HN 0.175 nan 8.150 nan 0.000 0.443 28 F N 0.315 120.022 119.950 -0.405 0.000 2.095 28 F HA -0.173 4.354 4.527 -0.000 0.000 0.298 28 F C 3.007 178.691 175.800 -0.194 0.000 1.104 28 F CA 1.696 59.523 58.000 -0.287 0.000 1.232 28 F CB -0.553 38.274 39.000 -0.288 0.000 0.987 28 F HN 0.271 nan 8.300 nan 0.000 0.475 29 S N -0.101 115.594 115.700 -0.009 0.000 2.353 29 S HA -0.230 4.240 4.470 -0.000 0.000 0.222 29 S C 2.328 176.925 174.600 -0.006 0.000 1.035 29 S CA 1.342 59.535 58.200 -0.012 0.000 1.025 29 S CB -0.666 62.530 63.200 -0.007 0.000 0.902 29 S HN 0.309 nan 8.310 nan 0.000 0.440 30 A N 0.695 123.499 122.820 -0.026 0.000 1.902 30 A HA -0.016 4.304 4.320 -0.000 0.000 0.217 30 A C 2.370 179.919 177.584 -0.057 0.000 1.181 30 A CA 1.839 53.860 52.037 -0.026 0.000 0.623 30 A CB -1.077 17.900 19.000 -0.038 0.000 0.818 30 A HN 0.477 nan 8.150 nan 0.000 0.443 31 V N -0.311 119.537 119.914 -0.110 0.000 2.490 31 V HA -0.211 3.909 4.120 -0.000 0.000 0.250 31 V C 2.559 178.640 176.094 -0.022 0.000 1.061 31 V CA 1.815 64.061 62.300 -0.091 0.000 1.064 31 V CB -0.569 31.147 31.823 -0.178 0.000 0.670 31 V HN 0.386 nan 8.190 nan 0.000 0.461 32 V N 0.939 120.843 119.914 -0.016 0.000 2.332 32 V HA -0.274 3.846 4.120 -0.000 0.000 0.248 32 V C 2.816 178.916 176.094 0.009 0.000 1.055 32 V CA 2.593 64.903 62.300 0.017 0.000 1.038 32 V CB -1.188 30.653 31.823 0.029 0.000 0.651 32 V HN 0.847 nan 8.190 nan 0.000 0.450 33 T N -1.453 113.102 114.554 0.002 0.000 2.821 33 T HA -0.107 4.243 4.350 -0.000 0.000 0.267 33 T C 1.790 176.469 174.700 -0.034 0.000 1.046 33 T CA 1.601 63.695 62.100 -0.010 0.000 1.139 33 T CB -0.460 68.430 68.868 0.036 0.000 0.871 33 T HN 0.410 nan 8.240 nan 0.000 0.454 34 I N 1.345 121.893 120.570 -0.038 0.000 2.202 34 I HA -0.097 4.073 4.170 -0.000 0.000 0.242 34 I C 2.880 178.994 176.117 -0.005 0.000 1.091 34 I CA 1.544 62.793 61.300 -0.086 0.000 1.368 34 I CB -0.440 37.453 38.000 -0.178 0.000 1.058 34 I HN 0.294 nan 8.210 nan 0.000 0.410 35 E N 0.958 121.232 120.200 0.123 0.000 2.097 35 E HA -0.204 4.146 4.350 -0.000 0.000 0.196 35 E C 2.296 178.942 176.600 0.077 0.000 1.000 35 E CA 1.359 57.885 56.400 0.210 0.000 0.804 35 E CB -0.375 29.418 29.700 0.156 0.000 0.740 35 E HN 0.630 nan 8.360 nan 0.000 0.454 36 G N 1.127 109.914 108.800 -0.022 0.000 2.404 36 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.215 36 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.215 36 G C 1.571 176.366 174.900 -0.176 0.000 1.174 36 G CA 0.437 45.451 45.100 -0.143 0.000 0.780 36 G HN 0.155 nan 8.290 nan 0.000 0.537 37 I N 0.997 121.483 120.570 -0.140 0.000 2.394 37 I HA -0.034 4.136 4.170 -0.000 0.000 0.251 37 I C 2.278 178.354 176.117 -0.069 0.000 1.136 37 I CA 0.397 61.621 61.300 -0.126 0.000 1.425 37 I CB -0.051 37.897 38.000 -0.087 0.000 1.079 37 I HN 0.040 nan 8.210 nan 0.000 0.425 38 I N 0.459 121.014 120.570 -0.025 0.000 2.315 38 I HA -0.230 3.940 4.170 -0.000 0.000 0.248 38 I C 2.373 178.519 176.117 0.048 0.000 1.117 38 I CA 1.187 62.503 61.300 0.028 0.000 1.404 38 I CB -1.383 36.681 38.000 0.106 0.000 1.071 38 I HN 0.262 nan 8.210 nan 0.000 0.419 39 K N 1.903 122.328 120.400 0.041 0.000 2.057 39 K HA -0.098 4.221 4.320 -0.000 0.000 0.207 39 K C 1.939 178.552 176.600 0.022 0.000 1.049 39 K CA 1.509 57.821 56.287 0.042 0.000 0.931 39 K CB -0.497 32.028 32.500 0.043 0.000 0.714 39 K HN 0.260 nan 8.250 nan 0.000 0.440 40 I N 0.368 120.918 120.570 -0.033 0.000 2.315 40 I HA -0.213 3.957 4.170 -0.000 0.000 0.248 40 I C 2.279 178.399 176.117 0.005 0.000 1.117 40 I CA 0.945 62.229 61.300 -0.027 0.000 1.404 40 I CB -0.119 37.799 38.000 -0.137 0.000 1.071 40 I HN 0.120 nan 8.210 nan 0.000 0.419 41 R N 0.021 120.520 120.500 -0.002 0.000 2.112 41 R HA 0.021 4.361 4.340 -0.000 0.000 0.216 41 R C 2.173 178.489 176.300 0.027 0.000 1.080 41 R CA 1.759 57.866 56.100 0.011 0.000 0.996 41 R CB -0.580 29.721 30.300 0.002 0.000 0.902 41 R HN 0.436 nan 8.270 nan 0.000 0.449 42 T N -4.339 110.237 114.554 0.036 0.000 2.985 42 T HA 0.225 4.575 4.350 -0.000 0.000 0.254 42 T C 1.320 176.050 174.700 0.051 0.000 1.021 42 T CA 0.746 62.875 62.100 0.047 0.000 0.957 42 T CB 0.854 69.759 68.868 0.062 0.000 1.047 42 T HN 0.321 nan 8.240 nan 0.000 0.511 43 G N 1.479 110.310 108.800 0.052 0.000 2.199 43 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.254 43 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.254 43 G C -0.198 174.736 174.900 0.055 0.000 0.982 43 G CA -0.040 45.092 45.100 0.053 0.000 0.632 43 G HN 0.697 nan 8.290 nan 0.000 0.529 44 N N -0.150 118.589 118.700 0.065 0.000 2.372 44 N HA 0.622 5.362 4.740 -0.000 0.000 0.291 44 N C -0.835 174.720 175.510 0.074 0.000 1.024 44 N CA -0.727 52.362 53.050 0.065 0.000 0.873 44 N CB 2.176 40.709 38.487 0.076 0.000 1.206 44 N HN 0.176 nan 8.380 nan 0.000 0.486 45 L N 2.411 123.664 121.223 0.051 0.000 2.264 45 L HA 0.460 4.800 4.340 -0.000 0.000 0.289 45 L C -1.033 175.834 176.870 -0.004 0.000 1.044 45 L CA -0.084 54.783 54.840 0.044 0.000 0.807 45 L CB 0.282 42.365 42.059 0.039 0.000 1.192 45 L HN 0.593 nan 8.230 nan 0.000 0.425 46 N N 2.608 121.287 118.700 -0.034 0.000 2.405 46 N HA 0.506 5.245 4.740 -0.000 0.000 0.285 46 N C -1.494 173.823 175.510 -0.323 0.000 1.262 46 N CA -0.927 52.002 53.050 -0.202 0.000 0.773 46 N CB 1.530 39.875 38.487 -0.237 0.000 1.490 46 N HN 0.544 nan 8.380 nan 0.000 0.486 47 E N 0.432 120.429 120.200 -0.338 0.000 2.231 47 E HA 0.342 4.692 4.350 -0.000 0.000 0.277 47 E C -1.117 175.251 176.600 -0.388 0.000 0.999 47 E CA -0.384 55.867 56.400 -0.249 0.000 0.827 47 E CB 1.169 30.803 29.700 -0.110 0.000 1.101 47 E HN 0.400 nan 8.360 nan 0.000 0.393 48 Y N -0.106 120.221 120.300 0.045 0.000 2.659 48 Y HA 0.256 4.806 4.550 -0.000 0.000 0.333 48 Y C 0.323 176.185 175.900 -0.063 0.000 1.064 48 Y CA -0.995 57.119 58.100 0.022 0.000 1.141 48 Y CB 1.799 40.242 38.460 -0.029 0.000 1.316 48 Y HN 0.321 nan 8.280 nan 0.000 0.509 49 S N 0.589 116.348 115.700 0.098 0.000 2.399 49 S HA 0.197 4.667 4.470 -0.000 0.000 0.301 49 S C 0.344 174.790 174.600 -0.257 0.000 1.093 49 S CA -0.533 57.618 58.200 -0.082 0.000 1.077 49 S CB 0.192 63.346 63.200 -0.076 0.000 0.980 49 S HN 0.668 nan 8.310 nan 0.000 0.494 50 E N 3.117 123.081 120.200 -0.392 0.000 2.110 50 E HA -0.161 4.189 4.350 -0.000 0.000 0.193 50 E C 1.876 178.227 176.600 -0.414 0.000 0.988 50 E CA 1.059 57.106 56.400 -0.588 0.000 0.804 50 E CB -0.121 28.851 29.700 -1.212 0.000 0.745 50 E HN 0.710 nan 8.360 nan 0.000 0.458 51 Q N 1.049 120.694 119.800 -0.258 0.000 2.096 51 Q HA -0.229 4.111 4.340 -0.000 0.000 0.204 51 Q C 1.981 177.671 176.000 -0.518 0.000 0.982 51 Q CA 1.971 57.644 55.803 -0.216 0.000 0.850 51 Q CB -0.118 28.587 28.738 -0.055 0.000 0.901 51 Q HN 0.427 nan 8.270 nan 0.000 0.422 52 E N -0.705 118.955 120.200 -0.900 0.000 2.110 52 E HA -0.176 4.174 4.350 -0.000 0.000 0.193 52 E C 1.803 178.188 176.600 -0.357 0.000 0.988 52 E CA 1.155 56.987 56.400 -0.947 0.000 0.804 52 E CB -0.125 29.100 29.700 -0.792 0.000 0.745 52 E HN 0.472 nan 8.360 nan 0.000 0.458 53 L N 0.382 121.430 121.223 -0.291 0.000 2.093 53 L HA -0.146 4.194 4.340 -0.000 0.000 0.208 53 L C 2.626 179.488 176.870 -0.013 0.000 1.085 53 L CA 0.320 55.074 54.840 -0.142 0.000 0.755 53 L CB -0.427 41.498 42.059 -0.223 0.000 0.904 53 L HN 0.260 nan 8.230 nan 0.000 0.435 54 L N 0.162 121.294 121.223 -0.151 0.000 2.012 54 L HA -0.241 4.099 4.340 -0.000 0.000 0.210 54 L C 1.983 178.929 176.870 0.126 0.000 1.073 54 L CA 1.979 56.841 54.840 0.037 0.000 0.748 54 L CB -0.587 41.451 42.059 -0.036 0.000 0.891 54 L HN 0.203 nan 8.230 nan 0.000 0.431 55 D N -1.633 118.782 120.400 0.024 0.000 2.194 55 D HA -0.070 4.570 4.640 -0.000 0.000 0.204 55 D C 2.034 178.367 176.300 0.055 0.000 0.964 55 D CA 1.437 55.469 54.000 0.054 0.000 0.846 55 D CB -0.100 40.736 40.800 0.059 0.000 0.962 55 D HN 0.441 nan 8.370 nan 0.000 0.490 56 c N 0.085 118.701 118.600 0.027 0.000 2.935 56 c HA 0.121 4.691 4.570 -0.000 0.000 0.308 56 c C 0.823 174.912 174.090 -0.002 0.000 1.263 56 c CA -0.795 55.537 56.329 0.004 0.000 1.738 56 c CB 0.073 42.570 42.510 -0.023 0.000 2.237 56 c HN 0.123 nan 8.230 nan 0.000 0.600 57 D N 1.345 121.772 120.400 0.046 0.000 2.402 57 D HA 0.102 4.742 4.640 -0.000 0.000 0.235 57 D C 1.279 177.538 176.300 -0.068 0.000 1.226 57 D CA 0.098 54.096 54.000 -0.004 0.000 0.918 57 D CB 0.370 41.200 40.800 0.050 0.000 1.043 57 D HN 0.125 nan 8.370 nan 0.000 0.506 58 R N 2.909 123.367 120.500 -0.070 0.000 2.323 58 R HA 0.101 4.441 4.340 -0.000 0.000 0.198 58 R C 1.504 177.725 176.300 -0.132 0.000 0.988 58 R CA 0.124 56.181 56.100 -0.071 0.000 1.041 58 R CB 0.033 30.317 30.300 -0.027 0.000 0.926 58 R HN 0.470 nan 8.270 nan 0.000 0.476 59 R N -0.109 120.273 120.500 -0.198 0.000 2.193 59 R HA 0.106 4.446 4.340 -0.000 0.000 0.213 59 R C 0.496 176.503 176.300 -0.489 0.000 1.055 59 R CA 0.398 56.337 56.100 -0.268 0.000 0.995 59 R CB 0.282 30.416 30.300 -0.278 0.000 0.893 59 R HN -0.015 nan 8.270 nan 0.000 0.459 60 S N -0.724 114.601 115.700 -0.626 0.000 2.713 60 S HA 0.243 4.712 4.470 -0.000 0.000 0.277 60 S C -0.361 173.748 174.600 -0.820 0.000 1.168 60 S CA -0.489 57.069 58.200 -1.070 0.000 0.994 60 S CB 0.521 62.779 63.200 -1.569 0.000 1.054 60 S HN 0.148 nan 8.310 nan 0.000 0.555 61 Y N 0.810 120.892 120.300 -0.364 0.000 2.736 61 Y HA 0.416 4.966 4.550 -0.000 0.000 0.293 61 Y C 1.368 177.270 175.900 0.002 0.000 1.062 61 Y CA -0.152 57.864 58.100 -0.140 0.000 1.247 61 Y CB -0.384 37.989 38.460 -0.145 0.000 1.200 61 Y HN 0.974 nan 8.280 nan 0.000 0.552 62 G N 0.371 109.296 108.800 0.208 0.000 2.622 62 G HA2 -0.386 3.574 3.960 -0.000 0.000 0.307 62 G HA3 -0.386 3.574 3.960 -0.000 0.000 0.307 62 G C 1.159 176.302 174.900 0.405 0.000 1.226 62 G CA 0.521 45.827 45.100 0.343 0.000 0.997 62 G HN 0.397 nan 8.290 nan 0.000 0.551 63 c N 1.769 120.526 118.600 0.262 0.000 2.539 63 c HA 0.200 4.770 4.570 -0.000 0.000 0.271 63 c C 2.078 176.289 174.090 0.202 0.000 1.412 63 c CA 0.728 57.196 56.329 0.231 0.000 1.729 63 c CB -1.411 41.187 42.510 0.146 0.000 1.739 63 c HN 0.553 nan 8.230 nan 0.000 0.570 64 N N 0.811 119.627 118.700 0.192 0.000 2.270 64 N HA 0.254 4.994 4.740 -0.000 0.000 0.198 64 N C 0.761 176.354 175.510 0.138 0.000 1.117 64 N CA 0.823 53.949 53.050 0.127 0.000 0.845 64 N CB 0.605 39.128 38.487 0.061 0.000 0.980 64 N HN 0.629 nan 8.380 nan 0.000 0.486 65 G N -1.069 107.857 108.800 0.211 0.000 2.440 65 G HA2 0.298 4.257 3.960 -0.000 0.000 0.684 65 G HA3 0.298 4.257 3.960 -0.000 0.000 0.684 65 G C -0.550 174.089 174.900 -0.436 0.000 1.309 65 G CA -0.599 44.551 45.100 0.084 0.000 0.931 65 G HN 0.466 nan 8.290 nan 0.000 0.612 66 G N -1.701 106.484 108.800 -1.023 0.000 2.494 66 G HA2 0.714 4.674 3.960 -0.000 0.000 0.308 66 G HA3 0.714 4.674 3.960 -0.000 0.000 0.308 66 G C -2.132 171.926 174.900 -1.404 0.000 1.263 66 G CA -0.388 43.544 45.100 -1.947 0.000 0.840 66 G HN 1.290 nan 8.290 nan 0.000 0.479 67 Y N 0.004 119.721 120.300 -0.972 0.000 2.329 67 Y HA 0.446 4.996 4.550 -0.000 0.000 0.328 67 Y C -1.835 173.717 175.900 -0.580 0.000 0.992 67 Y CA -1.871 55.791 58.100 -0.729 0.000 1.151 67 Y CB 2.649 40.336 38.460 -1.288 0.000 1.150 67 Y HN 0.272 nan 8.280 nan 0.000 0.450 68 P HA -0.196 nan 4.420 nan 0.000 0.218 68 P C 1.558 178.738 177.300 -0.199 0.000 1.148 68 P CA 1.896 64.989 63.100 -0.012 0.000 0.822 68 P CB 0.045 31.814 31.700 0.115 0.000 0.784 69 W N 0.232 121.319 121.300 -0.356 0.000 2.388 69 W HA -0.070 4.590 4.660 -0.000 0.000 0.294 69 W C 1.662 177.990 176.519 -0.319 0.000 1.212 69 W CA 1.361 58.318 57.345 -0.645 0.000 1.271 69 W CB -1.997 26.674 29.460 -1.316 0.000 1.126 69 W HN 0.070 nan 8.180 nan 0.000 0.535 70 S N 1.658 116.750 115.700 -1.013 0.000 2.387 70 S HA 0.027 4.497 4.470 -0.000 0.000 0.226 70 S C 2.204 176.648 174.600 -0.260 0.000 1.026 70 S CA 1.294 59.088 58.200 -0.676 0.000 0.972 70 S CB -0.865 61.741 63.200 -0.990 0.000 0.814 70 S HN 0.263 nan 8.310 nan 0.000 0.477 71 A N 2.092 124.809 122.820 -0.172 0.000 1.902 71 A HA 0.167 4.487 4.320 -0.000 0.000 0.217 71 A C 2.320 179.879 177.584 -0.041 0.000 1.181 71 A CA 1.364 53.401 52.037 0.001 0.000 0.623 71 A CB -0.847 18.239 19.000 0.143 0.000 0.818 71 A HN 0.540 nan 8.150 nan 0.000 0.443 72 L N -0.910 120.277 121.223 -0.060 0.000 2.093 72 L HA -0.211 4.128 4.340 -0.000 0.000 0.208 72 L C 2.847 179.689 176.870 -0.047 0.000 1.085 72 L CA 1.243 56.054 54.840 -0.050 0.000 0.755 72 L CB -0.533 41.509 42.059 -0.029 0.000 0.904 72 L HN 0.488 nan 8.230 nan 0.000 0.435 73 Q N -0.389 119.393 119.800 -0.031 0.000 2.124 73 Q HA -0.236 4.104 4.340 -0.000 0.000 0.202 73 Q C 2.250 178.240 176.000 -0.017 0.000 0.977 73 Q CA 1.254 57.048 55.803 -0.014 0.000 0.850 73 Q CB -0.177 28.584 28.738 0.038 0.000 0.901 73 Q HN 0.335 nan 8.270 nan 0.000 0.429 74 L N 0.085 121.312 121.223 0.006 0.000 2.083 74 L HA -0.146 4.194 4.340 -0.000 0.000 0.209 74 L C 2.057 178.955 176.870 0.047 0.000 1.083 74 L CA 1.318 56.210 54.840 0.087 0.000 0.752 74 L CB -0.235 41.864 42.059 0.067 0.000 0.899 74 L HN -0.015 nan 8.230 nan 0.000 0.433 75 V N -0.385 119.502 119.914 -0.045 0.000 2.548 75 V HA -0.183 3.936 4.120 -0.000 0.000 0.249 75 V C 2.634 178.621 176.094 -0.178 0.000 1.055 75 V CA 1.326 63.552 62.300 -0.122 0.000 1.065 75 V CB -1.110 30.621 31.823 -0.153 0.000 0.681 75 V HN 0.559 nan 8.190 nan 0.000 0.462 76 A N -0.897 121.835 122.820 -0.145 0.000 2.066 76 A HA -0.162 4.158 4.320 -0.000 0.000 0.218 76 A C 2.155 179.605 177.584 -0.223 0.000 1.157 76 A CA 1.319 53.255 52.037 -0.168 0.000 0.670 76 A CB -0.185 18.744 19.000 -0.119 0.000 0.804 76 A HN 0.634 nan 8.150 nan 0.000 0.453 77 Q N -2.628 117.012 119.800 -0.267 0.000 2.390 77 Q HA 0.075 4.415 4.340 -0.000 0.000 0.216 77 Q C 1.282 176.872 176.000 -0.683 0.000 0.916 77 Q CA 0.901 56.406 55.803 -0.495 0.000 0.911 77 Q CB 0.075 28.425 28.738 -0.647 0.000 1.035 77 Q HN 0.788 nan 8.270 nan 0.000 0.541 78 Y N -0.433 119.784 120.300 -0.138 0.000 2.447 78 Y HA 0.391 4.940 4.550 -0.000 0.000 0.286 78 Y C 1.192 176.901 175.900 -0.318 0.000 1.153 78 Y CA 0.744 58.769 58.100 -0.126 0.000 1.241 78 Y CB 0.500 38.930 38.460 -0.050 0.000 1.284 78 Y HN 0.138 nan 8.280 nan 0.000 0.520 79 G N 0.297 108.957 108.800 -0.234 0.000 2.331 79 G HA2 0.116 4.076 3.960 -0.000 0.000 0.402 79 G HA3 0.116 4.076 3.960 -0.000 0.000 0.402 79 G C -1.857 172.899 174.900 -0.239 0.000 1.275 79 G CA -0.471 44.325 45.100 -0.506 0.000 1.003 79 G HN 0.230 nan 8.290 nan 0.000 0.500 80 I N -0.405 120.008 120.570 -0.262 0.000 2.827 80 I HA 0.533 4.703 4.170 -0.000 0.000 0.298 80 I C -0.330 175.711 176.117 -0.127 0.000 1.235 80 I CA -1.093 60.117 61.300 -0.149 0.000 1.021 80 I CB 2.005 39.888 38.000 -0.196 0.000 1.259 80 I HN 0.745 nan 8.210 nan 0.000 0.427 81 H N 4.485 123.592 119.070 0.062 0.000 2.508 81 H HA 0.258 4.814 4.556 -0.000 0.000 0.358 81 H C -1.052 174.379 175.328 0.173 0.000 1.212 81 H CA 0.040 56.145 56.048 0.095 0.000 1.356 81 H CB 0.988 30.870 29.762 0.200 0.000 1.525 81 H HN 0.374 nan 8.280 nan 0.000 0.578 82 Y N 0.797 121.309 120.300 0.353 0.000 2.578 82 Y HA -0.088 4.462 4.550 -0.000 0.000 0.339 82 Y C 2.073 178.042 175.900 0.115 0.000 1.231 82 Y CA 0.275 58.457 58.100 0.136 0.000 1.461 82 Y CB 0.259 38.751 38.460 0.053 0.000 1.323 82 Y HN 0.564 nan 8.280 nan 0.000 0.590 83 R N 1.213 121.830 120.500 0.194 0.000 2.096 83 R HA -0.191 4.149 4.340 -0.000 0.000 0.235 83 R C 1.347 177.720 176.300 0.123 0.000 1.127 83 R CA 1.595 57.763 56.100 0.112 0.000 0.968 83 R CB 0.018 30.334 30.300 0.027 0.000 0.861 83 R HN 0.730 nan 8.270 nan 0.000 0.440 84 N N -0.553 118.207 118.700 0.101 0.000 2.309 84 N HA -0.091 4.649 4.740 -0.000 0.000 0.182 84 N C 1.316 176.882 175.510 0.093 0.000 1.018 84 N CA 1.467 54.559 53.050 0.069 0.000 0.876 84 N CB -0.132 38.361 38.487 0.010 0.000 0.972 84 N HN 0.226 nan 8.380 nan 0.000 0.434 85 T N -0.744 113.906 114.554 0.159 0.000 2.985 85 T HA -0.075 4.275 4.350 -0.000 0.000 0.266 85 T C 0.163 174.903 174.700 0.067 0.000 1.076 85 T CA 0.809 62.980 62.100 0.117 0.000 1.135 85 T CB 0.028 69.020 68.868 0.207 0.000 0.890 85 T HN 0.177 nan 8.240 nan 0.000 0.480 86 Y N 2.582 122.883 120.300 0.002 0.000 2.497 86 Y HA 0.334 4.884 4.550 -0.000 0.000 0.333 86 Y C -2.851 173.049 175.900 0.000 0.000 1.046 86 Y CA -3.849 54.225 58.100 -0.043 0.000 1.160 86 Y CB 0.879 39.296 38.460 -0.071 0.000 1.123 86 Y HN 0.013 nan 8.280 nan 0.000 0.638 87 P HA 0.052 nan 4.420 nan 0.000 0.274 87 P C -0.744 176.671 177.300 0.190 0.000 1.246 87 P CA -0.146 63.052 63.100 0.164 0.000 0.795 87 P CB 1.320 33.085 31.700 0.108 0.000 1.006 88 Y N 0.840 121.162 120.300 0.037 0.000 2.402 88 Y HA 0.065 4.615 4.550 -0.000 0.000 0.333 88 Y C 1.343 177.278 175.900 0.057 0.000 1.076 88 Y CA 0.575 58.696 58.100 0.035 0.000 1.299 88 Y CB 0.514 39.013 38.460 0.065 0.000 1.197 88 Y HN 0.424 nan 8.280 nan 0.000 0.517 89 E N 2.991 122.928 120.200 -0.437 0.000 2.485 89 E HA 0.186 4.536 4.350 -0.000 0.000 0.213 89 E C 1.208 177.491 176.600 -0.529 0.000 0.923 89 E CA 0.405 56.600 56.400 -0.343 0.000 1.054 89 E CB 0.602 30.206 29.700 -0.159 0.000 1.077 89 E HN 1.040 nan 8.360 nan 0.000 0.509 90 G N 1.834 109.989 108.800 -1.076 0.000 2.143 90 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.248 90 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.248 90 G C 0.196 174.960 174.900 -0.226 0.000 0.991 90 G CA 0.534 45.234 45.100 -0.667 0.000 0.689 90 G HN 0.393 nan 8.290 nan 0.000 0.522 91 V N -3.836 115.968 119.914 -0.183 0.000 3.048 91 V HA 0.775 4.895 4.120 -0.000 0.000 0.303 91 V C -0.209 175.874 176.094 -0.019 0.000 1.214 91 V CA -0.843 61.425 62.300 -0.054 0.000 0.984 91 V CB 1.774 33.574 31.823 -0.039 0.000 1.054 91 V HN 0.537 nan 8.190 nan 0.000 0.430 92 Q N 2.677 122.500 119.800 0.038 0.000 2.304 92 Q HA 0.565 4.905 4.340 -0.000 0.000 0.260 92 Q C -0.272 175.769 176.000 0.069 0.000 0.965 92 Q CA -0.269 55.573 55.803 0.066 0.000 0.898 92 Q CB 0.996 29.794 28.738 0.101 0.000 1.196 92 Q HN 0.847 nan 8.270 nan 0.000 0.402 93 R N 1.724 122.271 120.500 0.078 0.000 3.121 93 R HA 0.326 4.666 4.340 -0.000 0.000 0.242 93 R C -1.068 175.324 176.300 0.154 0.000 1.402 93 R CA -0.893 55.279 56.100 0.119 0.000 1.042 93 R CB 0.513 30.864 30.300 0.086 0.000 1.410 93 R HN 0.627 nan 8.270 nan 0.000 0.494 94 Y N -1.137 119.191 120.300 0.047 0.000 2.301 94 Y HA 0.335 4.885 4.550 -0.000 0.000 0.328 94 Y C 0.197 176.143 175.900 0.077 0.000 1.242 94 Y CA -1.778 56.349 58.100 0.045 0.000 1.323 94 Y CB 0.407 38.879 38.460 0.020 0.000 1.266 94 Y HN 0.422 nan 8.280 nan 0.000 0.527 95 c N 5.112 123.769 118.600 0.094 0.000 2.624 95 c HA 0.311 4.881 4.570 -0.000 0.000 0.397 95 c C 0.966 175.029 174.090 -0.045 0.000 1.331 95 c CA -0.403 55.953 56.329 0.044 0.000 1.716 95 c CB -1.396 41.152 42.510 0.064 0.000 2.452 95 c HN 1.025 nan 8.230 nan 0.000 0.586 96 R N 3.606 124.043 120.500 -0.106 0.000 2.613 96 R HA 0.103 4.443 4.340 -0.000 0.000 0.361 96 R C 1.892 178.093 176.300 -0.166 0.000 1.072 96 R CA -0.119 55.797 56.100 -0.306 0.000 1.089 96 R CB 0.313 30.175 30.300 -0.730 0.000 1.343 96 R HN 0.747 nan 8.270 nan 0.000 0.571 97 S N 1.084 116.841 115.700 0.095 0.000 2.370 97 S HA -0.188 4.282 4.470 -0.000 0.000 0.226 97 S C 1.843 176.549 174.600 0.175 0.000 1.033 97 S CA 1.220 59.550 58.200 0.217 0.000 1.011 97 S CB -0.072 63.276 63.200 0.247 0.000 0.852 97 S HN 0.372 nan 8.310 nan 0.000 0.457 98 R N 1.454 122.012 120.500 0.096 0.000 2.090 98 R HA -0.090 4.250 4.340 -0.000 0.000 0.228 98 R C 2.128 178.455 176.300 0.045 0.000 1.110 98 R CA 1.556 57.708 56.100 0.087 0.000 0.973 98 R CB -0.191 30.148 30.300 0.065 0.000 0.869 98 R HN 0.686 nan 8.270 nan 0.000 0.440 99 E N -0.058 120.138 120.200 -0.007 0.000 2.427 99 E HA -0.122 4.228 4.350 -0.000 0.000 0.196 99 E C 0.966 177.521 176.600 -0.075 0.000 1.028 99 E CA 0.778 57.159 56.400 -0.030 0.000 0.864 99 E CB 0.060 29.745 29.700 -0.025 0.000 0.813 99 E HN 0.221 nan 8.360 nan 0.000 0.514 100 K N 0.795 121.117 120.400 -0.130 0.000 2.374 100 K HA 0.196 4.516 4.320 -0.000 0.000 0.196 100 K C 0.472 177.086 176.600 0.024 0.000 1.023 100 K CA 0.285 56.455 56.287 -0.195 0.000 1.103 100 K CB 0.954 33.115 32.500 -0.564 0.000 0.848 100 K HN 0.275 nan 8.250 nan 0.000 0.528 101 G N 1.957 110.830 108.800 0.122 0.000 2.660 101 G HA2 -0.178 3.781 3.960 -0.000 0.000 0.247 101 G HA3 -0.178 3.781 3.960 -0.000 0.000 0.247 101 G C -2.839 172.190 174.900 0.215 0.000 1.328 101 G CA -1.296 43.896 45.100 0.154 0.000 0.884 101 G HN -0.079 nan 8.290 nan 0.000 0.531 102 P HA 0.376 nan 4.420 nan 0.000 0.267 102 P C 0.137 177.291 177.300 -0.243 0.000 1.200 102 P CA 0.116 63.136 63.100 -0.132 0.000 0.772 102 P CB -0.020 31.562 31.700 -0.197 0.000 0.855 103 Y N 0.316 120.453 120.300 -0.272 0.000 2.550 103 Y HA 0.348 4.898 4.550 -0.000 0.000 0.343 103 Y C 1.334 177.019 175.900 -0.359 0.000 1.245 103 Y CA -0.636 57.167 58.100 -0.496 0.000 1.462 103 Y CB 0.023 38.296 38.460 -0.311 0.000 1.340 103 Y HN 0.421 nan 8.280 nan 0.000 0.604 104 A N 2.597 125.309 122.820 -0.180 0.000 1.984 104 A HA 0.564 4.884 4.320 -0.000 0.000 0.214 104 A C 0.878 178.421 177.584 -0.068 0.000 1.173 104 A CA 0.742 52.602 52.037 -0.296 0.000 0.673 104 A CB -0.497 17.936 19.000 -0.945 0.000 0.830 104 A HN 1.162 nan 8.150 nan 0.000 0.453 105 A N -1.002 121.777 122.820 -0.068 0.000 2.572 105 A HA 0.691 5.011 4.320 -0.000 0.000 0.295 105 A C -0.744 176.626 177.584 -0.357 0.000 1.072 105 A CA -0.546 51.388 52.037 -0.172 0.000 0.691 105 A CB 1.163 19.913 19.000 -0.417 0.000 1.291 105 A HN 0.196 nan 8.150 nan 0.000 0.404 106 K N 0.503 120.698 120.400 -0.341 0.000 2.498 106 K HA 0.648 4.968 4.320 -0.000 0.000 0.254 106 K C -0.359 176.079 176.600 -0.271 0.000 0.933 106 K CA -0.159 55.856 56.287 -0.453 0.000 0.806 106 K CB 1.968 34.073 32.500 -0.658 0.000 1.301 106 K HN 0.984 nan 8.250 nan 0.000 0.432 107 T N -1.092 113.316 114.554 -0.244 0.000 2.910 107 T HA 0.337 4.687 4.350 -0.000 0.000 0.279 107 T C 0.287 174.905 174.700 -0.136 0.000 0.989 107 T CA -0.545 61.458 62.100 -0.161 0.000 0.968 107 T CB 1.018 69.803 68.868 -0.137 0.000 1.135 107 T HN 0.500 nan 8.240 nan 0.000 0.562 108 D N -0.579 119.765 120.400 -0.093 0.000 2.423 108 D HA 0.326 4.965 4.640 -0.000 0.000 0.208 108 D C 0.942 177.199 176.300 -0.070 0.000 1.068 108 D CA 0.429 54.383 54.000 -0.078 0.000 0.860 108 D CB 0.910 41.680 40.800 -0.050 0.000 0.992 108 D HN 0.857 nan 8.370 nan 0.000 0.504 109 G N -0.235 108.526 108.800 -0.065 0.000 2.340 109 G HA2 0.420 4.380 3.960 -0.000 0.000 0.299 109 G HA3 0.420 4.380 3.960 -0.000 0.000 0.299 109 G C -1.877 172.990 174.900 -0.055 0.000 1.291 109 G CA -0.471 44.593 45.100 -0.059 0.000 0.841 109 G HN -0.060 nan 8.290 nan 0.000 0.500 110 V N -0.154 119.726 119.914 -0.057 0.000 2.925 110 V HA 0.800 4.920 4.120 -0.000 0.000 0.311 110 V C -0.329 175.700 176.094 -0.109 0.000 1.104 110 V CA -0.899 61.364 62.300 -0.061 0.000 0.954 110 V CB 2.052 33.873 31.823 -0.003 0.000 1.022 110 V HN 0.838 nan 8.190 nan 0.000 0.427 111 R N 1.440 121.779 120.500 -0.268 0.000 2.795 111 R HA 0.574 4.914 4.340 -0.000 0.000 0.275 111 R C -1.158 174.948 176.300 -0.324 0.000 0.981 111 R CA -0.781 55.102 56.100 -0.361 0.000 0.917 111 R CB 2.816 32.733 30.300 -0.638 0.000 1.202 111 R HN 0.801 nan 8.270 nan 0.000 0.469 112 Q N 1.706 121.362 119.800 -0.240 0.000 2.256 112 Q HA 0.355 4.695 4.340 -0.000 0.000 0.257 112 Q C -0.817 175.023 176.000 -0.268 0.000 0.936 112 Q CA -0.685 54.847 55.803 -0.451 0.000 0.903 112 Q CB 1.823 30.247 28.738 -0.523 0.000 1.263 112 Q HN 0.352 nan 8.270 nan 0.000 0.440 113 V N 3.664 123.448 119.914 -0.217 0.000 2.686 113 V HA 0.004 4.124 4.120 -0.000 0.000 0.295 113 V C 0.294 176.299 176.094 -0.147 0.000 1.055 113 V CA -0.216 62.052 62.300 -0.052 0.000 1.050 113 V CB 1.233 33.058 31.823 0.004 0.000 0.984 113 V HN 0.838 nan 8.190 nan 0.000 0.482 114 Q N 6.249 125.991 119.800 -0.096 0.000 2.263 114 Q HA 0.070 4.410 4.340 -0.000 0.000 0.289 114 Q C -2.181 173.724 176.000 -0.158 0.000 1.061 114 Q CA -1.038 54.693 55.803 -0.120 0.000 0.927 114 Q CB 0.788 29.477 28.738 -0.082 0.000 1.154 114 Q HN 0.523 nan 8.270 nan 0.000 0.378 115 P HA -0.027 nan 4.420 nan 0.000 0.274 115 P C -1.084 176.077 177.300 -0.232 0.000 1.237 115 P CA -0.017 62.858 63.100 -0.374 0.000 0.793 115 P CB 0.294 31.605 31.700 -0.649 0.000 0.977 116 Y N -2.318 118.008 120.300 0.042 0.000 3.589 116 Y HA -0.203 4.347 4.550 -0.000 0.000 0.218 116 Y C 0.339 176.225 175.900 -0.022 0.000 1.234 116 Y CA 0.428 58.554 58.100 0.044 0.000 1.576 116 Y CB -2.831 35.595 38.460 -0.057 0.000 1.487 116 Y HN 0.449 nan 8.280 nan 0.000 0.616 117 N N 0.260 118.946 118.700 -0.024 0.000 2.581 117 N HA 0.154 4.894 4.740 -0.000 0.000 0.279 117 N C 0.814 176.091 175.510 -0.388 0.000 1.124 117 N CA 0.037 52.999 53.050 -0.146 0.000 0.833 117 N CB 1.158 39.584 38.487 -0.103 0.000 1.338 117 N HN 0.524 nan 8.380 nan 0.000 0.533 118 E N 2.415 122.322 120.200 -0.489 0.000 2.077 118 E HA -0.097 4.253 4.350 -0.000 0.000 0.193 118 E C 1.533 177.901 176.600 -0.386 0.000 0.989 118 E CA 1.706 57.687 56.400 -0.699 0.000 0.800 118 E CB -0.064 29.401 29.700 -0.392 0.000 0.746 118 E HN 0.747 nan 8.360 nan 0.000 0.452 119 G N 0.591 109.246 108.800 -0.241 0.000 2.418 119 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.217 119 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.217 119 G C 1.651 176.475 174.900 -0.125 0.000 1.158 119 G CA 0.895 45.892 45.100 -0.171 0.000 0.771 119 G HN 0.418 nan 8.290 nan 0.000 0.545 120 A N 0.390 123.132 122.820 -0.129 0.000 1.902 120 A HA 0.044 4.364 4.320 -0.000 0.000 0.217 120 A C 2.349 179.914 177.584 -0.031 0.000 1.181 120 A CA 1.708 53.705 52.037 -0.067 0.000 0.623 120 A CB -0.405 18.546 19.000 -0.081 0.000 0.818 120 A HN 0.458 nan 8.150 nan 0.000 0.443 121 L N -0.229 120.919 121.223 -0.125 0.000 2.056 121 L HA -0.051 4.289 4.340 -0.000 0.000 0.207 121 L C 2.250 179.084 176.870 -0.060 0.000 1.078 121 L CA 1.559 56.347 54.840 -0.087 0.000 0.749 121 L CB -0.460 41.510 42.059 -0.149 0.000 0.901 121 L HN 0.399 nan 8.230 nan 0.000 0.433 122 L N -1.726 119.406 121.223 -0.152 0.000 2.046 122 L HA -0.257 4.083 4.340 -0.000 0.000 0.208 122 L C 2.538 179.373 176.870 -0.057 0.000 1.077 122 L CA 1.673 56.366 54.840 -0.245 0.000 0.747 122 L CB -0.980 40.751 42.059 -0.547 0.000 0.896 122 L HN 0.335 nan 8.230 nan 0.000 0.432 123 Y N 0.754 120.988 120.300 -0.111 0.000 2.165 123 Y HA -0.284 4.265 4.550 -0.000 0.000 0.286 123 Y C 2.787 178.671 175.900 -0.026 0.000 1.155 123 Y CA 1.841 59.913 58.100 -0.047 0.000 1.164 123 Y CB -0.170 38.255 38.460 -0.059 0.000 0.978 123 Y HN 0.075 nan 8.280 nan 0.000 0.513 124 S N 0.469 116.160 115.700 -0.016 0.000 2.356 124 S HA -0.183 4.287 4.470 -0.000 0.000 0.223 124 S C 2.033 176.554 174.600 -0.132 0.000 1.032 124 S CA 1.683 59.772 58.200 -0.184 0.000 1.005 124 S CB -0.535 62.573 63.200 -0.152 0.000 0.867 124 S HN 0.496 nan 8.310 nan 0.000 0.449 125 I N 1.895 122.490 120.570 0.041 0.000 2.264 125 I HA -0.219 3.951 4.170 -0.000 0.000 0.248 125 I C 2.588 178.904 176.117 0.331 0.000 1.111 125 I CA 1.063 62.492 61.300 0.216 0.000 1.382 125 I CB -0.442 37.752 38.000 0.324 0.000 1.060 125 I HN 0.261 nan 8.210 nan 0.000 0.418 126 A N 0.509 123.454 122.820 0.210 0.000 2.070 126 A HA -0.163 4.157 4.320 -0.000 0.000 0.220 126 A C 2.034 179.708 177.584 0.150 0.000 1.159 126 A CA 1.546 53.669 52.037 0.143 0.000 0.656 126 A CB -0.484 18.547 19.000 0.052 0.000 0.800 126 A HN 0.454 nan 8.150 nan 0.000 0.453 127 N N -0.662 118.054 118.700 0.027 0.000 2.402 127 N HA 0.028 4.768 4.740 -0.000 0.000 0.174 127 N C 0.426 175.963 175.510 0.046 0.000 1.027 127 N CA 1.032 54.088 53.050 0.010 0.000 0.891 127 N CB 0.215 38.560 38.487 -0.238 0.000 1.016 127 N HN 0.888 nan 8.380 nan 0.000 0.439 128 Q N -0.805 118.955 119.800 -0.067 0.000 2.776 128 Q HA 0.389 4.729 4.340 -0.000 0.000 0.289 128 Q C -3.342 172.454 176.000 -0.340 0.000 0.912 128 Q CA -1.494 54.017 55.803 -0.486 0.000 0.789 128 Q CB 1.377 29.890 28.738 -0.375 0.000 1.498 128 Q HN -0.229 nan 8.270 nan 0.000 0.408 129 P HA 0.143 nan 4.420 nan 0.000 0.267 129 P C -0.959 176.328 177.300 -0.022 0.000 1.200 129 P CA -0.072 62.944 63.100 -0.140 0.000 0.772 129 P CB 0.669 32.282 31.700 -0.145 0.000 0.855 130 V N 1.737 121.695 119.914 0.073 0.000 2.735 130 V HA 0.362 4.482 4.120 -0.000 0.000 0.310 130 V C 0.148 176.331 176.094 0.147 0.000 1.061 130 V CA -0.664 61.715 62.300 0.132 0.000 0.913 130 V CB 2.038 33.943 31.823 0.137 0.000 1.005 130 V HN 0.492 nan 8.190 nan 0.000 0.428 131 S N 3.379 119.189 115.700 0.183 0.000 2.474 131 S HA 0.608 5.078 4.470 -0.000 0.000 0.276 131 S C -0.459 174.256 174.600 0.192 0.000 1.227 131 S CA -0.345 57.960 58.200 0.175 0.000 1.050 131 S CB 0.463 63.788 63.200 0.208 0.000 0.939 131 S HN 1.096 nan 8.310 nan 0.000 0.490 132 V N 3.262 123.262 119.914 0.143 0.000 3.102 132 V HA 0.955 5.075 4.120 -0.000 0.000 0.312 132 V C -0.277 175.875 176.094 0.098 0.000 1.135 132 V CA -0.765 61.618 62.300 0.139 0.000 1.022 132 V CB 1.436 33.345 31.823 0.144 0.000 1.056 132 V HN 0.857 nan 8.190 nan 0.000 0.436 133 V N 0.959 120.934 119.914 0.102 0.000 2.960 133 V HA 0.988 5.108 4.120 -0.000 0.000 0.315 133 V C -0.663 175.458 176.094 0.045 0.000 1.087 133 V CA -0.650 61.689 62.300 0.065 0.000 0.982 133 V CB 1.226 33.114 31.823 0.109 0.000 1.039 133 V HN 1.749 nan 8.190 nan 0.000 0.437 134 L N -0.935 120.287 121.223 -0.002 0.000 2.630 134 L HA 0.691 5.031 4.340 -0.000 0.000 0.258 134 L C -0.534 176.280 176.870 -0.093 0.000 1.072 134 L CA -0.936 53.879 54.840 -0.042 0.000 0.885 134 L CB 1.694 43.713 42.059 -0.067 0.000 1.502 134 L HN 0.892 nan 8.230 nan 0.000 0.406 135 E N 0.231 120.359 120.200 -0.120 0.000 2.130 135 E HA 0.610 4.960 4.350 -0.000 0.000 0.284 135 E C -0.160 176.242 176.600 -0.331 0.000 1.018 135 E CA 0.166 56.488 56.400 -0.130 0.000 0.817 135 E CB 1.451 31.119 29.700 -0.053 0.000 1.078 135 E HN 0.873 nan 8.360 nan 0.000 0.396 136 A N 3.925 126.538 122.820 -0.346 0.000 2.431 136 A HA 0.312 4.632 4.320 -0.000 0.000 0.239 136 A C 1.614 179.169 177.584 -0.049 0.000 1.230 136 A CA 0.612 52.318 52.037 -0.553 0.000 0.928 136 A CB 0.342 18.987 19.000 -0.591 0.000 1.006 136 A HN 0.655 nan 8.150 nan 0.000 0.520 137 A N 0.418 123.233 122.820 -0.008 0.000 1.969 137 A HA 0.316 4.636 4.320 -0.000 0.000 0.218 137 A C 1.611 179.258 177.584 0.106 0.000 1.169 137 A CA 1.086 53.155 52.037 0.053 0.000 0.635 137 A CB -0.972 18.047 19.000 0.032 0.000 0.810 137 A HN 0.783 nan 8.150 nan 0.000 0.445 138 G N -0.933 107.951 108.800 0.140 0.000 2.491 138 G HA2 0.305 4.265 3.960 -0.000 0.000 0.242 138 G HA3 0.305 4.265 3.960 -0.000 0.000 0.242 138 G C 0.570 175.614 174.900 0.240 0.000 1.266 138 G CA -0.191 45.017 45.100 0.180 0.000 0.844 138 G HN 0.439 nan 8.290 nan 0.000 0.571 139 K N 0.560 121.075 120.400 0.191 0.000 2.147 139 K HA -0.086 4.234 4.320 -0.000 0.000 0.205 139 K C 1.674 178.427 176.600 0.254 0.000 1.049 139 K CA 1.402 57.803 56.287 0.190 0.000 0.936 139 K CB 0.104 32.682 32.500 0.130 0.000 0.722 139 K HN 0.528 nan 8.250 nan 0.000 0.446 140 D N 0.446 121.029 120.400 0.305 0.000 2.117 140 D HA -0.170 4.470 4.640 -0.000 0.000 0.197 140 D C 1.766 178.338 176.300 0.453 0.000 0.987 140 D CA 1.062 55.299 54.000 0.395 0.000 0.829 140 D CB -0.131 40.934 40.800 0.442 0.000 0.961 140 D HN 0.114 nan 8.370 nan 0.000 0.460 141 F N 2.030 122.162 119.950 0.302 0.000 2.146 141 F HA -0.147 4.380 4.527 -0.000 0.000 0.298 141 F C 2.535 178.550 175.800 0.357 0.000 1.096 141 F CA 1.309 59.347 58.000 0.062 0.000 1.275 141 F CB -0.091 38.956 39.000 0.078 0.000 1.008 141 F HN -0.148 nan 8.300 nan 0.000 0.480 142 Q N 0.011 120.148 119.800 0.563 0.000 2.124 142 Q HA -0.160 4.180 4.340 -0.000 0.000 0.202 142 Q C 1.895 178.181 176.000 0.476 0.000 0.977 142 Q CA 1.526 57.654 55.803 0.543 0.000 0.850 142 Q CB -0.255 28.649 28.738 0.277 0.000 0.901 142 Q HN 0.462 nan 8.270 nan 0.000 0.429 143 L N 0.010 121.404 121.223 0.285 0.000 2.628 143 L HA 0.124 4.464 4.340 -0.000 0.000 0.229 143 L C 0.305 177.192 176.870 0.028 0.000 1.137 143 L CA -0.600 54.331 54.840 0.151 0.000 0.909 143 L CB -0.116 42.011 42.059 0.114 0.000 1.137 143 L HN 0.178 nan 8.230 nan 0.000 0.470 144 Y N 1.770 121.960 120.300 -0.184 0.000 2.717 144 Y HA -0.108 4.442 4.550 -0.000 0.000 0.330 144 Y C 1.159 176.702 175.900 -0.595 0.000 1.217 144 Y CA 0.564 58.402 58.100 -0.436 0.000 1.506 144 Y CB 0.353 38.333 38.460 -0.800 0.000 1.268 144 Y HN 0.063 nan 8.280 nan 0.000 0.561 145 R N 3.695 123.613 120.500 -0.969 0.000 2.487 145 R HA 0.396 4.736 4.340 -0.000 0.000 0.272 145 R C -0.013 175.729 176.300 -0.929 0.000 0.928 145 R CA 0.232 55.847 56.100 -0.809 0.000 1.077 145 R CB 0.937 30.995 30.300 -0.404 0.000 1.265 145 R HN 0.916 nan 8.270 nan 0.000 0.537 146 G N -0.451 107.501 108.800 -1.414 0.000 2.345 146 G HA2 0.362 4.322 3.960 -0.000 0.000 0.310 146 G HA3 0.362 4.322 3.960 -0.000 0.000 0.310 146 G C -0.496 174.196 174.900 -0.347 0.000 1.476 146 G CA -0.360 44.255 45.100 -0.808 0.000 0.978 146 G HN 0.404 nan 8.290 nan 0.000 0.656 147 G N -1.280 107.486 108.800 -0.056 0.000 2.631 147 G HA2 0.223 4.183 3.960 -0.000 0.000 0.504 147 G HA3 0.223 4.183 3.960 -0.000 0.000 0.504 147 G C -0.280 174.752 174.900 0.221 0.000 1.306 147 G CA -0.258 44.886 45.100 0.074 0.000 0.897 147 G HN 1.437 nan 8.290 nan 0.000 0.520 148 I N 0.703 121.370 120.570 0.161 0.000 2.337 148 I HA 0.328 4.498 4.170 -0.000 0.000 0.291 148 I C 0.358 176.621 176.117 0.243 0.000 1.046 148 I CA -0.297 61.111 61.300 0.181 0.000 1.324 148 I CB 0.648 38.731 38.000 0.138 0.000 1.409 148 I HN 0.437 nan 8.210 nan 0.000 0.494 149 F N 7.930 127.935 119.950 0.091 0.000 2.438 149 F HA 0.244 4.771 4.527 -0.000 0.000 0.356 149 F C 0.912 176.755 175.800 0.071 0.000 1.099 149 F CA -0.347 57.689 58.000 0.060 0.000 1.185 149 F CB 1.050 39.964 39.000 -0.143 0.000 1.115 149 F HN 0.282 nan 8.300 nan 0.000 0.526 150 V N 3.335 122.964 119.914 -0.475 0.000 3.477 150 V HA 0.700 4.820 4.120 -0.000 0.000 0.297 150 V C 0.703 176.469 176.094 -0.547 0.000 1.433 150 V CA 0.418 62.505 62.300 -0.355 0.000 1.052 150 V CB -0.528 31.195 31.823 -0.166 0.000 0.895 150 V HN 1.349 nan 8.190 nan 0.000 0.438 151 G N 0.833 108.874 108.800 -1.265 0.000 2.428 151 G HA2 -0.037 3.923 3.960 -0.000 0.000 0.202 151 G HA3 -0.037 3.923 3.960 -0.000 0.000 0.202 151 G C -2.983 171.646 174.900 -0.452 0.000 1.247 151 G CA -0.405 44.259 45.100 -0.728 0.000 1.020 151 G HN 0.440 nan 8.290 nan 0.000 0.529 152 P HA 0.509 nan 4.420 nan 0.000 0.269 152 P C 0.214 177.563 177.300 0.082 0.000 1.209 152 P CA 0.554 63.639 63.100 -0.026 0.000 0.776 152 P CB 0.555 32.270 31.700 0.025 0.000 0.876 153 c N -0.051 118.589 118.600 0.067 0.000 3.302 153 c HA 0.821 5.391 4.570 -0.000 0.000 0.347 153 c C 0.422 174.538 174.090 0.043 0.000 1.218 153 c CA -0.571 55.825 56.329 0.111 0.000 1.234 153 c CB 1.366 43.999 42.510 0.205 0.000 1.551 153 c HN 0.676 nan 8.230 nan 0.000 0.501 154 G N 0.274 109.089 108.800 0.024 0.000 2.606 154 G HA2 0.567 4.527 3.960 -0.000 0.000 0.262 154 G HA3 0.567 4.527 3.960 -0.000 0.000 0.262 154 G C 0.214 175.085 174.900 -0.047 0.000 1.394 154 G CA -0.138 44.948 45.100 -0.024 0.000 1.044 154 G HN 1.210 nan 8.290 nan 0.000 0.553 155 N N -1.187 117.449 118.700 -0.107 0.000 2.275 155 N HA 0.144 4.884 4.740 -0.000 0.000 0.236 155 N C -0.284 175.180 175.510 -0.077 0.000 1.154 155 N CA -0.468 52.505 53.050 -0.128 0.000 0.866 155 N CB 0.540 38.822 38.487 -0.341 0.000 1.093 155 N HN -0.040 nan 8.380 nan 0.000 0.515 156 K N 2.361 122.733 120.400 -0.045 0.000 2.222 156 K HA 0.109 4.429 4.320 -0.000 0.000 0.243 156 K C 0.344 176.948 176.600 0.007 0.000 1.160 156 K CA -0.372 55.907 56.287 -0.014 0.000 1.090 156 K CB 0.593 33.086 32.500 -0.011 0.000 1.694 156 K HN 0.261 nan 8.250 nan 0.000 0.361 157 V N -0.087 119.842 119.914 0.026 0.000 2.673 157 V HA 0.072 4.192 4.120 -0.000 0.000 0.303 157 V C 0.483 176.608 176.094 0.052 0.000 1.046 157 V CA 0.051 62.374 62.300 0.038 0.000 1.126 157 V CB 0.536 32.401 31.823 0.071 0.000 0.934 157 V HN 0.687 nan 8.190 nan 0.000 0.487 158 D N 0.347 120.777 120.400 0.051 0.000 2.530 158 D HA 0.169 4.809 4.640 -0.000 0.000 0.290 158 D C -0.137 176.250 176.300 0.145 0.000 1.398 158 D CA 0.147 54.193 54.000 0.078 0.000 0.848 158 D CB -0.553 40.279 40.800 0.054 0.000 1.279 158 D HN 0.829 nan 8.370 nan 0.000 0.483 159 H N 0.550 119.605 119.070 -0.025 0.000 2.947 159 H HA 0.745 5.301 4.556 -0.000 0.000 0.354 159 H C -1.561 173.746 175.328 -0.035 0.000 1.085 159 H CA -0.529 55.494 56.048 -0.042 0.000 1.253 159 H CB 1.843 31.517 29.762 -0.147 0.000 1.757 159 H HN 0.156 nan 8.280 nan 0.000 0.523 160 A N 4.395 127.009 122.820 -0.343 0.000 2.292 160 A HA 0.705 5.025 4.320 -0.000 0.000 0.319 160 A C -0.400 176.922 177.584 -0.437 0.000 1.206 160 A CA 0.186 52.078 52.037 -0.242 0.000 0.835 160 A CB 0.111 19.094 19.000 -0.029 0.000 1.164 160 A HN 0.773 nan 8.150 nan 0.000 0.505 161 V N -1.510 118.254 119.914 -0.250 0.000 3.087 161 V HA 1.016 5.136 4.120 -0.000 0.000 0.311 161 V C -0.111 175.957 176.094 -0.044 0.000 1.333 161 V CA -0.545 61.633 62.300 -0.204 0.000 1.054 161 V CB 1.151 32.852 31.823 -0.204 0.000 1.123 161 V HN 1.866 nan 8.190 nan 0.000 0.473 162 A N -0.118 122.702 122.820 0.001 0.000 2.398 162 A HA 0.962 5.282 4.320 -0.000 0.000 0.301 162 A C -0.236 177.423 177.584 0.125 0.000 1.041 162 A CA -0.239 51.838 52.037 0.067 0.000 0.711 162 A CB 1.333 20.369 19.000 0.060 0.000 1.240 162 A HN 2.286 nan 8.150 nan 0.000 0.420 163 A N 1.493 124.407 122.820 0.156 0.000 2.309 163 A HA 0.533 4.853 4.320 -0.000 0.000 0.290 163 A C 0.735 178.465 177.584 0.243 0.000 1.206 163 A CA 0.257 52.421 52.037 0.211 0.000 0.850 163 A CB 0.020 19.147 19.000 0.212 0.000 1.118 163 A HN 1.997 nan 8.150 nan 0.000 0.523 164 V N 0.435 120.529 119.914 0.301 0.000 3.346 164 V HA 0.677 4.797 4.120 -0.000 0.000 0.309 164 V C 0.486 176.812 176.094 0.386 0.000 1.457 164 V CA 0.567 63.091 62.300 0.373 0.000 1.069 164 V CB -0.498 31.541 31.823 0.359 0.000 0.944 164 V HN 1.594 nan 8.190 nan 0.000 0.449 165 G N 0.041 109.017 108.800 0.293 0.000 2.342 165 G HA2 0.580 4.540 3.960 -0.000 0.000 0.297 165 G HA3 0.580 4.540 3.960 -0.000 0.000 0.297 165 G C -1.648 173.367 174.900 0.192 0.000 1.313 165 G CA -0.039 45.135 45.100 0.124 0.000 0.830 165 G HN 1.172 nan 8.290 nan 0.000 0.506 166 Y N -2.551 117.759 120.300 0.017 0.000 2.713 166 Y HA 0.854 5.404 4.550 -0.000 0.000 0.335 166 Y C 0.083 175.693 175.900 -0.484 0.000 1.222 166 Y CA -0.784 57.196 58.100 -0.200 0.000 1.061 166 Y CB 0.925 39.288 38.460 -0.162 0.000 1.314 166 Y HN 1.506 nan 8.280 nan 0.000 0.453 167 G N -0.446 107.841 108.800 -0.855 0.000 2.921 167 G HA2 0.554 4.514 3.960 -0.000 0.000 0.291 167 G HA3 0.554 4.514 3.960 -0.000 0.000 0.291 167 G C -2.727 171.793 174.900 -0.632 0.000 1.370 167 G CA -1.911 42.632 45.100 -0.929 0.000 0.847 167 G HN 0.361 nan 8.290 nan 0.000 0.532 168 P HA -0.070 nan 4.420 nan 0.000 0.216 168 P C 0.762 177.974 177.300 -0.146 0.000 1.150 168 P CA 1.634 64.567 63.100 -0.277 0.000 0.843 168 P CB 0.161 31.739 31.700 -0.205 0.000 0.787 169 N N -3.096 115.556 118.700 -0.080 0.000 2.241 169 N HA 0.103 4.843 4.740 -0.000 0.000 0.238 169 N C -0.314 175.299 175.510 0.172 0.000 1.244 169 N CA -0.773 52.314 53.050 0.061 0.000 0.880 169 N CB -0.505 38.060 38.487 0.130 0.000 1.179 169 N HN 0.256 nan 8.380 nan 0.000 0.513 170 Y N -2.184 118.168 120.300 0.087 0.000 2.656 170 Y HA 0.673 5.223 4.550 -0.000 0.000 0.334 170 Y C -1.627 174.375 175.900 0.171 0.000 1.179 170 Y CA -1.625 56.551 58.100 0.128 0.000 1.050 170 Y CB 0.954 39.493 38.460 0.132 0.000 1.308 170 Y HN -0.186 nan 8.280 nan 0.000 0.456 171 I N 2.805 123.581 120.570 0.343 0.000 2.441 171 I HA 0.373 4.543 4.170 -0.000 0.000 0.295 171 I C -1.198 175.193 176.117 0.458 0.000 0.994 171 I CA -1.056 60.447 61.300 0.338 0.000 1.144 171 I CB 1.957 40.126 38.000 0.282 0.000 1.314 171 I HN 0.619 nan 8.210 nan 0.000 0.445 172 L N 8.075 129.566 121.223 0.447 0.000 2.264 172 L HA 0.562 4.902 4.340 -0.000 0.000 0.289 172 L C -0.845 176.234 176.870 0.348 0.000 1.044 172 L CA 0.253 55.334 54.840 0.401 0.000 0.807 172 L CB 0.545 42.829 42.059 0.375 0.000 1.192 172 L HN 0.393 nan 8.230 nan 0.000 0.425 173 I N 4.976 125.750 120.570 0.341 0.000 2.465 173 I HA 0.368 4.538 4.170 -0.000 0.000 0.291 173 I C -0.337 175.940 176.117 0.266 0.000 1.014 173 I CA -0.783 60.682 61.300 0.275 0.000 1.093 173 I CB 1.785 39.910 38.000 0.208 0.000 1.267 173 I HN 0.546 nan 8.210 nan 0.000 0.431 174 K N 5.182 125.660 120.400 0.130 0.000 2.262 174 K HA 0.257 4.577 4.320 -0.000 0.000 0.282 174 K C -0.554 175.928 176.600 -0.196 0.000 1.066 174 K CA -0.368 55.790 56.287 -0.215 0.000 0.901 174 K CB 0.645 33.081 32.500 -0.106 0.000 1.089 174 K HN 0.483 nan 8.250 nan 0.000 0.476 175 N N 0.844 119.386 118.700 -0.264 0.000 2.502 175 N HA 0.192 4.932 4.740 -0.000 0.000 0.280 175 N C -0.678 174.637 175.510 -0.325 0.000 1.223 175 N CA -0.544 52.297 53.050 -0.349 0.000 0.966 175 N CB 1.469 39.619 38.487 -0.561 0.000 1.203 175 N HN 0.494 nan 8.380 nan 0.000 0.565 176 S N -0.138 115.323 115.700 -0.398 0.000 2.525 176 S HA 0.277 4.747 4.470 -0.000 0.000 0.242 176 S C -0.481 174.038 174.600 -0.135 0.000 1.164 176 S CA -0.660 57.346 58.200 -0.322 0.000 1.154 176 S CB -0.526 62.376 63.200 -0.496 0.000 0.875 176 S HN 0.542 nan 8.310 nan 0.000 0.482 177 W N 2.029 123.157 121.300 -0.287 0.000 2.771 177 W HA 0.602 5.262 4.660 -0.000 0.000 0.412 177 W C 1.083 177.535 176.519 -0.112 0.000 0.965 177 W CA -0.466 56.720 57.345 -0.266 0.000 2.045 177 W CB -0.269 28.913 29.460 -0.462 0.000 1.176 177 W HN 0.747 nan 8.180 nan 0.000 0.634 178 G N 0.444 109.308 108.800 0.107 0.000 2.756 178 G HA2 -0.249 3.710 3.960 -0.000 0.000 0.678 178 G HA3 -0.249 3.710 3.960 -0.000 0.000 0.678 178 G C 0.767 175.757 174.900 0.150 0.000 1.349 178 G CA -0.083 45.078 45.100 0.103 0.000 0.847 178 G HN 0.158 nan 8.290 nan 0.000 0.548 179 T N -2.387 112.240 114.554 0.122 0.000 3.113 179 T HA 0.312 4.662 4.350 -0.000 0.000 0.256 179 T C 2.202 176.986 174.700 0.141 0.000 1.131 179 T CA 1.546 63.725 62.100 0.131 0.000 1.074 179 T CB 0.276 69.204 68.868 0.101 0.000 0.944 179 T HN 1.828 nan 8.240 nan 0.000 0.516 180 G N -0.159 108.731 108.800 0.149 0.000 2.880 180 G HA2 0.177 4.137 3.960 -0.000 0.000 0.209 180 G HA3 0.177 4.137 3.960 -0.000 0.000 0.209 180 G C -0.034 174.967 174.900 0.169 0.000 1.157 180 G CA -0.714 44.460 45.100 0.124 0.000 0.779 180 G HN 0.615 nan 8.290 nan 0.000 0.539 181 W N 1.236 122.572 121.300 0.060 0.000 2.417 181 W HA 0.499 5.158 4.660 -0.000 0.000 0.317 181 W C 0.960 177.518 176.519 0.065 0.000 1.121 181 W CA 0.584 57.979 57.345 0.083 0.000 1.208 181 W CB 1.012 30.588 29.460 0.193 0.000 1.253 181 W HN 0.507 nan 8.180 nan 0.000 0.533 182 G N 3.749 112.060 108.800 -0.815 0.000 2.547 182 G HA2 -0.320 3.640 3.960 -0.000 0.000 0.271 182 G HA3 -0.320 3.640 3.960 -0.000 0.000 0.271 182 G C -0.359 174.330 174.900 -0.353 0.000 1.209 182 G CA 0.135 44.729 45.100 -0.843 0.000 0.959 182 G HN 0.671 nan 8.290 nan 0.000 0.563 183 E N 2.193 122.331 120.200 -0.103 0.000 1.932 183 E HA 0.320 4.670 4.350 -0.000 0.000 0.259 183 E C 0.248 176.935 176.600 0.145 0.000 1.099 183 E CA -0.061 56.338 56.400 -0.002 0.000 0.970 183 E CB -0.201 29.522 29.700 0.039 0.000 1.143 183 E HN 0.462 nan 8.360 nan 0.000 0.441 184 N N 1.889 120.651 118.700 0.103 0.000 2.708 184 N HA -0.235 4.505 4.740 -0.000 0.000 0.249 184 N C 0.705 176.372 175.510 0.262 0.000 1.097 184 N CA 1.379 54.529 53.050 0.167 0.000 0.710 184 N CB -1.340 37.244 38.487 0.161 0.000 1.032 184 N HN 0.856 nan 8.380 nan 0.000 0.551 185 G N -3.258 105.697 108.800 0.258 0.000 2.195 185 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.224 185 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.224 185 G C -0.200 174.775 174.900 0.124 0.000 0.990 185 G CA 0.168 45.400 45.100 0.221 0.000 0.639 185 G HN 0.402 nan 8.290 nan 0.000 0.514 186 Y N -0.315 120.136 120.300 0.251 0.000 2.534 186 Y HA 0.811 5.361 4.550 -0.000 0.000 0.329 186 Y C 0.466 176.505 175.900 0.232 0.000 1.154 186 Y CA -0.936 57.302 58.100 0.230 0.000 1.192 186 Y CB 1.686 40.232 38.460 0.143 0.000 1.275 186 Y HN 0.254 nan 8.280 nan 0.000 0.491 187 I N 1.383 122.152 120.570 0.332 0.000 2.619 187 I HA 0.499 4.668 4.170 -0.000 0.000 0.292 187 I C -1.242 174.947 176.117 0.121 0.000 1.100 187 I CA -0.924 60.421 61.300 0.075 0.000 1.043 187 I CB 1.428 39.258 38.000 -0.284 0.000 1.239 187 I HN 0.588 nan 8.210 nan 0.000 0.420 188 R N 7.793 128.344 120.500 0.085 0.000 2.215 188 R HA 0.578 4.918 4.340 -0.000 0.000 0.336 188 R C -1.011 175.392 176.300 0.172 0.000 0.996 188 R CA -0.499 55.675 56.100 0.123 0.000 0.847 188 R CB 1.107 31.354 30.300 -0.090 0.000 1.127 188 R HN 0.539 nan 8.270 nan 0.000 0.465 189 I N 2.692 123.412 120.570 0.251 0.000 2.412 189 I HA 0.210 4.380 4.170 -0.000 0.000 0.296 189 I C 0.438 176.714 176.117 0.265 0.000 0.987 189 I CA -0.884 60.575 61.300 0.266 0.000 1.180 189 I CB 1.692 39.850 38.000 0.263 0.000 1.340 189 I HN 0.353 nan 8.210 nan 0.000 0.455 190 K N 6.532 127.060 120.400 0.213 0.000 2.489 190 K HA 0.093 4.413 4.320 -0.000 0.000 0.278 190 K C -0.071 176.625 176.600 0.159 0.000 1.000 190 K CA 0.079 56.472 56.287 0.176 0.000 1.012 190 K CB 0.668 33.232 32.500 0.107 0.000 0.903 190 K HN 0.676 nan 8.250 nan 0.000 0.485 191 R N 1.479 122.070 120.500 0.151 0.000 2.939 191 R HA 0.558 4.897 4.340 -0.000 0.000 0.254 191 R C 0.099 176.459 176.300 0.101 0.000 1.123 191 R CA -0.333 55.856 56.100 0.149 0.000 1.020 191 R CB 1.066 31.447 30.300 0.135 0.000 1.206 191 R HN 0.674 nan 8.270 nan 0.000 0.491 192 G N -0.112 108.750 108.800 0.104 0.000 2.147 192 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.244 192 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.244 192 G C 0.585 175.521 174.900 0.059 0.000 1.005 192 G CA 0.683 45.819 45.100 0.060 0.000 0.713 192 G HN 0.923 nan 8.290 nan 0.000 0.515 193 T N -2.811 111.790 114.554 0.077 0.000 3.100 193 T HA 0.425 4.775 4.350 -0.000 0.000 0.253 193 T C 2.380 177.113 174.700 0.054 0.000 1.118 193 T CA 1.565 63.699 62.100 0.056 0.000 1.058 193 T CB 0.267 69.164 68.868 0.049 0.000 0.953 193 T HN 2.171 nan 8.240 nan 0.000 0.515 194 G N 1.722 110.564 108.800 0.069 0.000 2.184 194 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.264 194 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.264 194 G C -0.009 174.927 174.900 0.059 0.000 0.975 194 G CA 0.047 45.181 45.100 0.056 0.000 0.642 194 G HN 0.812 nan 8.290 nan 0.000 0.536 195 N N 1.019 119.767 118.700 0.080 0.000 2.401 195 N HA 0.383 5.123 4.740 -0.000 0.000 0.255 195 N C 1.675 177.251 175.510 0.109 0.000 1.110 195 N CA 0.561 53.661 53.050 0.083 0.000 0.949 195 N CB 1.073 39.611 38.487 0.085 0.000 1.110 195 N HN 0.416 nan 8.380 nan 0.000 0.490 196 S N 3.426 119.138 115.700 0.021 0.000 2.474 196 S HA -0.121 4.349 4.470 -0.000 0.000 0.235 196 S C 1.257 175.911 174.600 0.091 0.000 0.997 196 S CA 0.658 58.868 58.200 0.017 0.000 0.949 196 S CB -0.481 62.611 63.200 -0.181 0.000 0.766 196 S HN 0.625 nan 8.310 nan 0.000 0.517 197 Y N 2.617 122.975 120.300 0.096 0.000 2.457 197 Y HA 0.351 4.901 4.550 -0.000 0.000 0.292 197 Y C 1.747 177.629 175.900 -0.030 0.000 1.125 197 Y CA 0.095 58.278 58.100 0.138 0.000 1.254 197 Y CB -0.680 37.795 38.460 0.025 0.000 1.012 197 Y HN 0.554 nan 8.280 nan 0.000 0.555 198 G N -0.105 108.630 108.800 -0.108 0.000 2.712 198 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.686 198 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.686 198 G C -0.837 173.904 174.900 -0.264 0.000 1.321 198 G CA -0.785 43.877 45.100 -0.729 0.000 0.813 198 G HN 0.012 nan 8.290 nan 0.000 0.599 199 V N 1.345 121.130 119.914 -0.215 0.000 2.599 199 V HA 0.260 4.380 4.120 -0.000 0.000 0.300 199 V C 1.923 178.013 176.094 -0.007 0.000 1.034 199 V CA 0.912 63.184 62.300 -0.047 0.000 1.115 199 V CB 0.377 32.208 31.823 0.014 0.000 0.934 199 V HN 2.095 nan 8.190 nan 0.000 0.485 200 c N 3.527 122.149 118.600 0.035 0.000 4.297 200 c HA -0.174 4.396 4.570 -0.000 0.000 0.290 200 c C 1.641 175.733 174.090 0.004 0.000 1.444 200 c CA 0.583 56.941 56.329 0.048 0.000 1.982 200 c CB -2.489 40.091 42.510 0.118 0.000 1.276 200 c HN 2.017 nan 8.230 nan 0.000 0.797 201 G N -0.917 107.882 108.800 -0.003 0.000 2.143 201 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.248 201 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.248 201 G C 0.479 175.405 174.900 0.043 0.000 0.991 201 G CA 0.497 45.628 45.100 0.051 0.000 0.689 201 G HN 1.170 nan 8.290 nan 0.000 0.522 202 L N -0.610 120.565 121.223 -0.080 0.000 2.263 202 L HA 0.049 4.389 4.340 -0.000 0.000 0.216 202 L C 1.985 178.936 176.870 0.135 0.000 1.111 202 L CA 1.900 56.716 54.840 -0.041 0.000 0.773 202 L CB -0.355 41.639 42.059 -0.108 0.000 0.906 202 L HN 0.394 nan 8.230 nan 0.000 0.439 203 Y N -1.653 118.732 120.300 0.142 0.000 2.571 203 Y HA 0.234 4.784 4.550 -0.000 0.000 0.275 203 Y C 2.194 178.076 175.900 -0.030 0.000 1.179 203 Y CA -0.112 58.034 58.100 0.075 0.000 1.242 203 Y CB -1.493 37.034 38.460 0.111 0.000 1.126 203 Y HN 0.042 nan 8.280 nan 0.000 0.524 204 T N -1.070 113.576 114.554 0.153 0.000 2.812 204 T HA -0.071 4.279 4.350 -0.000 0.000 0.264 204 T C 0.676 175.309 174.700 -0.112 0.000 1.042 204 T CA 1.574 63.691 62.100 0.027 0.000 1.140 204 T CB -0.066 68.921 68.868 0.198 0.000 0.870 204 T HN 0.182 nan 8.240 nan 0.000 0.445 205 S N 0.864 116.556 115.700 -0.013 0.000 2.536 205 S HA 0.470 4.940 4.470 -0.000 0.000 0.246 205 S C -1.417 173.187 174.600 0.006 0.000 1.077 205 S CA -0.691 57.496 58.200 -0.022 0.000 1.091 205 S CB 0.679 63.983 63.200 0.174 0.000 1.148 205 S HN 0.136 nan 8.310 nan 0.000 0.447 206 S N 3.992 119.553 115.700 -0.231 0.000 2.532 206 S HA 0.828 5.298 4.470 -0.000 0.000 0.299 206 S C -1.293 173.100 174.600 -0.345 0.000 1.105 206 S CA -0.474 57.667 58.200 -0.099 0.000 1.018 206 S CB 0.832 64.030 63.200 -0.003 0.000 1.021 206 S HN 0.585 nan 8.310 nan 0.000 0.483 207 F N 1.765 121.794 119.950 0.132 0.000 2.588 207 F HA 0.673 5.200 4.527 -0.000 0.000 0.314 207 F C -0.633 175.266 175.800 0.164 0.000 1.069 207 F CA -0.978 57.073 58.000 0.086 0.000 0.931 207 F CB 1.623 40.676 39.000 0.088 0.000 1.260 207 F HN 0.676 nan 8.300 nan 0.000 0.465 208 Y N -0.050 120.383 120.300 0.222 0.000 2.534 208 Y HA 0.781 5.331 4.550 -0.000 0.000 0.345 208 Y C -3.340 172.612 175.900 0.088 0.000 1.031 208 Y CA -3.364 54.805 58.100 0.115 0.000 1.022 208 Y CB 1.238 39.731 38.460 0.055 0.000 1.292 208 Y HN 0.222 nan 8.280 nan 0.000 0.459 209 P HA 0.228 nan 4.420 nan 0.000 0.278 209 P C -0.842 176.528 177.300 0.116 0.000 1.238 209 P CA -0.269 62.871 63.100 0.068 0.000 0.794 209 P CB 2.284 33.995 31.700 0.019 0.000 0.955 210 V N 3.379 123.316 119.914 0.039 0.000 2.483 210 V HA 0.480 4.600 4.120 -0.000 0.000 0.295 210 V C 0.270 176.368 176.094 0.007 0.000 1.035 210 V CA -0.219 62.114 62.300 0.055 0.000 0.896 210 V CB 1.185 33.022 31.823 0.024 0.000 0.986 210 V HN 0.572 nan 8.190 nan 0.000 0.447 211 K N 3.987 124.393 120.400 0.011 0.000 2.581 211 K HA 0.457 4.777 4.320 -0.000 0.000 0.249 211 K C -0.625 175.973 176.600 -0.004 0.000 0.966 211 K CA -0.272 56.005 56.287 -0.016 0.000 0.811 211 K CB 1.288 33.769 32.500 -0.033 0.000 1.223 211 K HN 0.749 nan 8.250 nan 0.000 0.438 212 N N 0.000 118.696 118.700 -0.007 0.000 1.763 212 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 212 N CA 0.000 53.051 53.050 0.002 0.000 0.885 212 N CB 0.000 38.487 38.487 0.001 0.000 1.341 212 N HN 0.000 nan 8.380 nan 0.000 0.667