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 2qhr_1_L DATA FIRST_RESID 2 DATA SEQUENCE QLVLTQSSSA SFSLGASAKL TcTLSQHSTY TIEWYQQQPL KPPRYVMELK DATA SEQUENCE KDTGDGIPDR FSGSSSGADR YLSISNIQPE DEAIYIcGVG DTIVYVFGGG DATA SEQUENCE TKVTVLGQPK STPTLTVFPP SSEELKENKA TLVcLISNFS PSGVTVAWKA DATA SEQUENCE NGTPITQGVD TSNPTKEGNK FMASSFLHLT SDQWRSHNSF TcQVTHEGDT DATA SEQUENCE VEKSLSPAE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 Q HA 0.000 nan 4.340 nan 0.000 0.214 2 Q C 0.000 176.031 176.000 0.051 0.000 1.003 2 Q CA 0.000 55.836 55.803 0.055 0.000 1.022 2 Q CB 0.000 28.737 28.738 -0.001 0.000 1.108 3 L N 1.501 122.626 121.223 -0.162 0.000 2.369 3 L HA 0.674 5.014 4.340 0.000 0.000 0.279 3 L C -0.836 175.907 176.870 -0.211 0.000 1.108 3 L CA -0.128 54.457 54.840 -0.426 0.000 0.852 3 L CB 0.777 42.470 42.059 -0.610 0.000 1.169 3 L HN 0.659 nan 8.230 nan 0.000 0.452 4 V N 6.350 126.175 119.914 -0.148 0.000 2.760 4 V HA 0.468 4.588 4.120 0.000 0.000 0.309 4 V C -0.364 175.670 176.094 -0.101 0.000 1.077 4 V CA -0.717 61.528 62.300 -0.092 0.000 0.910 4 V CB 2.021 33.821 31.823 -0.038 0.000 1.008 4 V HN 0.543 nan 8.190 nan 0.000 0.424 5 L N 3.232 124.403 121.223 -0.087 0.000 2.333 5 L HA 0.661 5.001 4.340 0.000 0.000 0.280 5 L C -0.230 176.622 176.870 -0.030 0.000 1.004 5 L CA -0.187 54.603 54.840 -0.082 0.000 0.820 5 L CB 2.165 44.157 42.059 -0.111 0.000 1.247 5 L HN 0.619 nan 8.230 nan 0.000 0.416 6 T N 3.073 117.615 114.554 -0.019 0.000 2.792 6 T HA 0.501 4.851 4.350 0.000 0.000 0.280 6 T C -0.760 173.967 174.700 0.044 0.000 0.990 6 T CA -0.645 61.466 62.100 0.017 0.000 0.960 6 T CB 1.496 70.375 68.868 0.018 0.000 0.939 6 T HN 0.629 nan 8.240 nan 0.000 0.439 7 Q N 1.337 121.183 119.800 0.078 0.000 2.340 7 Q HA 0.618 4.958 4.340 0.000 0.000 0.276 7 Q C -1.027 175.051 176.000 0.129 0.000 1.048 7 Q CA -0.948 54.934 55.803 0.131 0.000 0.832 7 Q CB 1.458 30.302 28.738 0.178 0.000 1.373 7 Q HN 0.414 nan 8.270 nan 0.000 0.409 8 S N 1.392 117.176 115.700 0.140 0.000 2.559 8 S HA -0.052 4.418 4.470 0.000 0.000 0.282 8 S C 1.107 175.783 174.600 0.127 0.000 1.336 8 S CA 0.441 58.712 58.200 0.119 0.000 1.037 8 S CB 0.665 63.934 63.200 0.116 0.000 0.853 8 S HN 0.804 nan 8.310 nan 0.000 0.523 9 S N 0.557 116.316 115.700 0.099 0.000 2.496 9 S HA 0.130 4.600 4.470 0.000 0.000 0.224 9 S C 0.533 175.197 174.600 0.107 0.000 0.996 9 S CA 0.259 58.519 58.200 0.100 0.000 0.927 9 S CB -0.225 63.019 63.200 0.073 0.000 0.774 9 S HN 0.844 nan 8.310 nan 0.000 0.524 10 S N -0.464 115.293 115.700 0.095 0.000 2.565 10 S HA 0.848 5.318 4.470 0.000 0.000 0.269 10 S C -0.999 173.636 174.600 0.059 0.000 1.153 10 S CA -0.439 57.812 58.200 0.086 0.000 0.835 10 S CB 1.394 64.626 63.200 0.053 0.000 1.122 10 S HN 1.159 nan 8.310 nan 0.000 0.462 11 A N 1.033 123.877 122.820 0.040 0.000 2.594 11 A HA 0.912 5.232 4.320 0.000 0.000 0.295 11 A C -0.765 176.693 177.584 -0.210 0.000 1.071 11 A CA -0.767 51.206 52.037 -0.107 0.000 0.685 11 A CB 1.528 20.551 19.000 0.039 0.000 1.285 11 A HN 1.370 nan 8.150 nan 0.000 0.405 12 S N -0.116 115.263 115.700 -0.535 0.000 2.570 12 S HA 0.929 5.399 4.470 0.000 0.000 0.286 12 S C -1.272 172.822 174.600 -0.844 0.000 1.099 12 S CA -0.441 57.514 58.200 -0.408 0.000 0.913 12 S CB 1.132 64.216 63.200 -0.195 0.000 1.085 12 S HN 0.588 nan 8.310 nan 0.000 0.480 13 F N 0.169 120.119 119.950 0.001 0.000 2.619 13 F HA 0.479 5.006 4.527 0.000 0.000 0.308 13 F C 0.318 176.111 175.800 -0.011 0.000 1.097 13 F CA -0.785 57.206 58.000 -0.017 0.000 0.953 13 F CB 1.789 40.767 39.000 -0.038 0.000 1.287 13 F HN 0.438 nan 8.300 nan 0.000 0.446 14 S N 2.170 117.962 115.700 0.153 0.000 2.564 14 S HA 0.276 4.746 4.470 0.000 0.000 0.278 14 S C -0.093 174.556 174.600 0.082 0.000 1.333 14 S CA -0.602 57.650 58.200 0.087 0.000 1.048 14 S CB 0.535 63.766 63.200 0.051 0.000 0.900 14 S HN 0.570 nan 8.310 nan 0.000 0.505 15 L N 3.038 124.296 121.223 0.059 0.000 2.640 15 L HA 0.105 4.445 4.340 0.000 0.000 0.280 15 L C 1.401 178.281 176.870 0.016 0.000 1.229 15 L CA 1.169 56.031 54.840 0.038 0.000 0.919 15 L CB -0.312 41.768 42.059 0.034 0.000 1.168 15 L HN 1.078 nan 8.230 nan 0.000 0.496 16 G N 2.456 111.251 108.800 -0.008 0.000 2.234 16 G HA2 -0.255 3.705 3.960 0.000 0.000 0.235 16 G HA3 -0.255 3.705 3.960 0.000 0.000 0.235 16 G C 0.379 175.256 174.900 -0.039 0.000 0.997 16 G CA 0.098 45.183 45.100 -0.025 0.000 0.623 16 G HN 1.074 nan 8.290 nan 0.000 0.514 17 A N 0.086 122.892 122.820 -0.024 0.000 2.296 17 A HA 0.755 5.076 4.320 0.000 0.000 0.264 17 A C 0.705 178.227 177.584 -0.102 0.000 1.097 17 A CA 0.882 52.903 52.037 -0.028 0.000 0.811 17 A CB 0.553 19.580 19.000 0.045 0.000 1.072 17 A HN 1.021 nan 8.150 nan 0.000 0.495 18 S N 0.009 115.642 115.700 -0.111 0.000 2.438 18 S HA 0.582 5.052 4.470 0.000 0.000 0.293 18 S C 0.056 174.492 174.600 -0.272 0.000 1.141 18 S CA -0.062 58.020 58.200 -0.196 0.000 1.080 18 S CB 1.051 64.160 63.200 -0.151 0.000 0.978 18 S HN 1.106 nan 8.310 nan 0.000 0.479 19 A N 3.501 126.007 122.820 -0.522 0.000 2.320 19 A HA 0.789 5.109 4.320 0.000 0.000 0.334 19 A C -0.305 176.904 177.584 -0.625 0.000 1.147 19 A CA -0.747 50.715 52.037 -0.959 0.000 0.820 19 A CB 1.033 18.901 19.000 -1.887 0.000 1.218 19 A HN 0.680 nan 8.150 nan 0.000 0.482 20 K N 2.026 122.163 120.400 -0.438 0.000 2.507 20 K HA 0.606 4.926 4.320 0.000 0.000 0.251 20 K C -1.781 174.776 176.600 -0.071 0.000 0.943 20 K CA -0.362 55.783 56.287 -0.237 0.000 0.794 20 K CB 1.154 33.553 32.500 -0.168 0.000 1.188 20 K HN 0.710 nan 8.250 nan 0.000 0.428 21 L N 2.293 123.456 121.223 -0.100 0.000 2.331 21 L HA 0.535 4.875 4.340 0.000 0.000 0.275 21 L C -0.198 176.857 176.870 0.308 0.000 1.022 21 L CA -0.938 53.942 54.840 0.067 0.000 0.812 21 L CB 2.122 44.118 42.059 -0.104 0.000 1.257 21 L HN 0.579 nan 8.230 nan 0.000 0.435 22 T N 0.689 115.487 114.554 0.407 0.000 2.807 22 T HA 0.332 4.682 4.350 0.000 0.000 0.279 22 T C -0.895 174.037 174.700 0.386 0.000 0.993 22 T CA -0.357 62.009 62.100 0.443 0.000 0.970 22 T CB 1.473 70.564 68.868 0.372 0.000 0.950 22 T HN 0.626 nan 8.240 nan 0.000 0.441 23 c N 3.672 122.435 118.600 0.271 0.000 2.408 23 c HA 0.771 5.342 4.570 0.000 0.000 0.321 23 c C -0.055 174.007 174.090 -0.048 0.000 1.245 23 c CA -0.195 56.156 56.329 0.036 0.000 1.523 23 c CB 0.074 42.395 42.510 -0.316 0.000 2.178 23 c HN 0.925 nan 8.230 nan 0.000 0.488 24 T N 6.882 121.412 114.554 -0.040 0.000 2.792 24 T HA 0.455 4.805 4.350 0.000 0.000 0.280 24 T C -0.349 174.308 174.700 -0.071 0.000 0.990 24 T CA -0.198 61.869 62.100 -0.055 0.000 0.960 24 T CB 1.013 69.873 68.868 -0.013 0.000 0.939 24 T HN 0.607 nan 8.240 nan 0.000 0.439 25 L N 2.870 124.042 121.223 -0.085 0.000 2.397 25 L HA 0.277 4.617 4.340 0.000 0.000 0.271 25 L C 1.625 178.456 176.870 -0.065 0.000 1.148 25 L CA -0.397 54.388 54.840 -0.093 0.000 0.825 25 L CB 0.709 42.706 42.059 -0.103 0.000 1.117 25 L HN 0.832 nan 8.230 nan 0.000 0.456 26 S N 1.712 117.385 115.700 -0.044 0.000 3.272 26 S HA -0.195 4.275 4.470 0.000 0.000 0.265 26 S C 1.585 176.140 174.600 -0.076 0.000 1.555 26 S CA 0.508 58.700 58.200 -0.013 0.000 1.236 26 S CB -0.643 62.618 63.200 0.102 0.000 0.637 26 S HN 0.806 nan 8.310 nan 0.000 0.397 27 Q N -0.561 119.030 119.800 -0.348 0.000 2.072 27 Q HA -0.341 3.999 4.340 0.000 0.000 0.200 27 Q C 1.055 176.599 176.000 -0.760 0.000 0.840 27 Q CA 2.883 58.380 55.803 -0.510 0.000 1.347 27 Q CB -2.554 25.866 28.738 -0.530 0.000 2.082 27 Q HN 1.006 nan 8.270 nan 0.000 0.582 28 H N -1.585 117.307 119.070 -0.295 0.000 2.567 28 H HA 0.371 4.927 4.556 0.000 0.000 0.267 28 H C 1.994 177.108 175.328 -0.358 0.000 1.148 28 H CA 0.393 56.052 56.048 -0.647 0.000 1.031 28 H CB 0.851 29.976 29.762 -1.062 0.000 1.691 28 H HN 0.601 nan 8.280 nan 0.000 0.588 29 S N 0.011 115.645 115.700 -0.110 0.000 2.469 29 S HA -0.166 4.304 4.470 0.000 0.000 0.238 29 S C 1.928 176.555 174.600 0.046 0.000 0.998 29 S CA 1.342 59.520 58.200 -0.037 0.000 0.957 29 S CB -0.483 62.692 63.200 -0.041 0.000 0.764 29 S HN 0.524 nan 8.310 nan 0.000 0.514 30 T N -2.262 112.374 114.554 0.137 0.000 3.107 30 T HA 0.262 4.612 4.350 0.000 0.000 0.249 30 T C 0.106 174.965 174.700 0.265 0.000 1.096 30 T CA -0.635 61.568 62.100 0.170 0.000 1.012 30 T CB -0.617 68.334 68.868 0.138 0.000 0.977 30 T HN 0.266 nan 8.240 nan 0.000 0.527 31 Y N 2.477 122.775 120.300 -0.004 0.000 2.480 31 Y HA 0.334 4.884 4.550 0.000 0.000 0.338 31 Y C 1.200 177.077 175.900 -0.039 0.000 1.220 31 Y CA -0.989 57.098 58.100 -0.022 0.000 1.430 31 Y CB 0.146 38.581 38.460 -0.041 0.000 1.311 31 Y HN 0.028 nan 8.280 nan 0.000 0.575 32 T N 5.521 120.091 114.554 0.027 0.000 2.794 32 T HA 0.469 4.819 4.350 0.000 0.000 0.296 32 T C 0.116 174.816 174.700 0.001 0.000 0.949 32 T CA -0.366 61.737 62.100 0.006 0.000 1.101 32 T CB -0.431 68.422 68.868 -0.025 0.000 0.905 32 T HN 0.519 nan 8.240 nan 0.000 0.516 33 I N 0.422 120.980 120.570 -0.021 0.000 3.133 33 I HA 0.926 5.096 4.170 0.000 0.000 0.311 33 I C -0.757 175.319 176.117 -0.070 0.000 1.072 33 I CA -1.217 60.031 61.300 -0.086 0.000 1.015 33 I CB 1.984 39.867 38.000 -0.195 0.000 1.233 33 I HN 0.264 nan 8.210 nan 0.000 0.473 34 E N 1.169 121.298 120.200 -0.117 0.000 2.312 34 E HA 0.507 4.857 4.350 0.000 0.000 0.267 34 E C -2.061 174.376 176.600 -0.272 0.000 0.894 34 E CA -0.135 56.198 56.400 -0.112 0.000 0.773 34 E CB 1.553 31.186 29.700 -0.112 0.000 1.241 34 E HN 0.551 nan 8.360 nan 0.000 0.432 35 W N 1.323 122.500 121.300 -0.205 0.000 2.520 35 W HA 0.512 5.172 4.660 0.000 0.000 0.323 35 W C -0.766 175.565 176.519 -0.314 0.000 1.062 35 W CA -0.418 56.853 57.345 -0.123 0.000 1.215 35 W CB 0.899 30.358 29.460 -0.001 0.000 1.340 35 W HN 0.429 nan 8.180 nan 0.000 0.516 36 Y N 1.154 121.727 120.300 0.455 0.000 2.468 36 Y HA 0.387 4.937 4.550 0.000 0.000 0.342 36 Y C -0.017 176.000 175.900 0.195 0.000 1.021 36 Y CA -1.389 56.888 58.100 0.294 0.000 1.079 36 Y CB 1.902 40.529 38.460 0.278 0.000 1.226 36 Y HN 0.291 nan 8.280 nan 0.000 0.460 37 Q N 2.590 122.486 119.800 0.160 0.000 2.330 37 Q HA 0.367 4.707 4.340 0.000 0.000 0.269 37 Q C -1.622 174.309 176.000 -0.115 0.000 1.022 37 Q CA -0.894 54.796 55.803 -0.189 0.000 0.796 37 Q CB 1.906 30.485 28.738 -0.264 0.000 1.271 37 Q HN 0.829 nan 8.270 nan 0.000 0.450 38 Q N 3.381 123.076 119.800 -0.174 0.000 2.339 38 Q HA 0.296 4.636 4.340 0.000 0.000 0.268 38 Q C -1.245 174.697 176.000 -0.095 0.000 1.027 38 Q CA -0.297 55.451 55.803 -0.092 0.000 0.759 38 Q CB 1.620 30.324 28.738 -0.058 0.000 1.244 38 Q HN 0.656 nan 8.270 nan 0.000 0.464 39 Q N 3.156 122.918 119.800 -0.063 0.000 2.199 39 Q HA 0.476 4.816 4.340 0.000 0.000 0.232 39 Q C -2.269 173.726 176.000 -0.010 0.000 0.969 39 Q CA -2.122 53.661 55.803 -0.033 0.000 0.925 39 Q CB 0.967 29.692 28.738 -0.021 0.000 1.198 39 Q HN 0.487 nan 8.270 nan 0.000 0.494 40 P HA 0.027 nan 4.420 nan 0.000 0.271 40 P C -0.416 176.882 177.300 -0.003 0.000 1.216 40 P CA 0.319 63.433 63.100 0.024 0.000 0.776 40 P CB 0.370 32.106 31.700 0.061 0.000 0.881 41 L N -1.354 119.869 121.223 0.001 0.000 4.429 41 L HA -0.286 4.054 4.340 0.000 0.000 0.422 41 L C 0.224 177.084 176.870 -0.015 0.000 1.149 41 L CA 1.096 55.931 54.840 -0.008 0.000 0.972 41 L CB -1.689 40.359 42.059 -0.018 0.000 2.059 41 L HN 0.517 nan 8.230 nan 0.000 0.870 42 K N 0.107 120.496 120.400 -0.017 0.000 2.340 42 K HA 0.632 4.952 4.320 0.000 0.000 0.244 42 K C -2.236 174.349 176.600 -0.026 0.000 0.973 42 K CA -1.773 54.502 56.287 -0.020 0.000 0.828 42 K CB 1.816 34.304 32.500 -0.019 0.000 1.226 42 K HN -0.219 nan 8.250 nan 0.000 0.437 43 P HA 0.156 nan 4.420 nan 0.000 0.272 43 P C -2.638 174.646 177.300 -0.027 0.000 1.240 43 P CA -1.316 61.762 63.100 -0.035 0.000 0.791 43 P CB -0.482 31.200 31.700 -0.029 0.000 0.978 44 P HA 0.092 nan 4.420 nan 0.000 0.266 44 P C -0.099 177.249 177.300 0.081 0.000 1.193 44 P CA 0.507 63.607 63.100 0.000 0.000 0.770 44 P CB 0.339 31.983 31.700 -0.093 0.000 0.836 45 R N 2.653 123.244 120.500 0.151 0.000 2.561 45 R HA 0.297 4.637 4.340 0.000 0.000 0.297 45 R C -1.099 175.393 176.300 0.320 0.000 0.969 45 R CA -0.907 55.298 56.100 0.176 0.000 0.879 45 R CB 0.581 30.916 30.300 0.058 0.000 1.178 45 R HN 0.373 nan 8.270 nan 0.000 0.445 46 Y N 4.920 125.353 120.300 0.221 0.000 2.569 46 Y HA 0.029 4.579 4.550 0.000 0.000 0.332 46 Y C 0.147 176.050 175.900 0.005 0.000 1.120 46 Y CA 0.357 58.539 58.100 0.136 0.000 1.416 46 Y CB 0.780 39.314 38.460 0.124 0.000 1.210 46 Y HN 0.431 nan 8.280 nan 0.000 0.528 47 V N 6.242 125.868 119.914 -0.480 0.000 2.490 47 V HA 0.045 4.165 4.120 0.000 0.000 0.238 47 V C 0.442 176.107 176.094 -0.714 0.000 1.056 47 V CA 1.386 63.391 62.300 -0.492 0.000 1.075 47 V CB -0.372 31.315 31.823 -0.227 0.000 0.746 47 V HN 0.836 nan 8.190 nan 0.000 0.479 48 M N -1.096 118.076 119.600 -0.712 0.000 2.694 48 M HA 0.546 5.026 4.480 0.000 0.000 0.276 48 M C -1.268 174.943 176.300 -0.148 0.000 1.167 48 M CA -0.575 54.431 55.300 -0.488 0.000 0.849 48 M CB 2.510 35.029 32.600 -0.135 0.000 1.705 48 M HN 0.042 nan 8.290 nan 0.000 0.504 49 E N 1.803 122.057 120.200 0.090 0.000 2.197 49 E HA 0.639 4.989 4.350 0.000 0.000 0.281 49 E C -2.151 174.518 176.600 0.115 0.000 0.995 49 E CA -0.826 55.676 56.400 0.170 0.000 0.808 49 E CB 1.827 31.661 29.700 0.223 0.000 1.093 49 E HN 0.677 nan 8.360 nan 0.000 0.394 50 L N 4.341 125.625 121.223 0.102 0.000 2.409 50 L HA 0.447 4.787 4.340 0.000 0.000 0.272 50 L C -1.274 175.635 176.870 0.064 0.000 0.980 50 L CA -0.427 54.476 54.840 0.105 0.000 0.826 50 L CB 1.460 43.632 42.059 0.187 0.000 1.268 50 L HN 0.467 nan 8.230 nan 0.000 0.407 51 K N 3.540 123.976 120.400 0.059 0.000 2.106 51 K HA 0.340 4.660 4.320 0.000 0.000 0.246 51 K C 0.568 177.194 176.600 0.042 0.000 0.987 51 K CA -0.603 55.709 56.287 0.042 0.000 0.904 51 K CB 1.422 33.942 32.500 0.034 0.000 1.071 51 K HN 0.636 nan 8.250 nan 0.000 0.453 52 K N 0.588 121.010 120.400 0.038 0.000 2.360 52 K HA -0.215 4.105 4.320 0.000 0.000 0.201 52 K C 0.639 177.262 176.600 0.039 0.000 1.046 52 K CA 2.176 58.486 56.287 0.038 0.000 0.940 52 K CB -0.030 32.496 32.500 0.043 0.000 0.748 52 K HN 0.642 nan 8.250 nan 0.000 0.465 53 D N 0.660 121.084 120.400 0.039 0.000 2.269 53 D HA -0.066 4.574 4.640 0.000 0.000 0.220 53 D C 0.858 177.188 176.300 0.051 0.000 0.962 53 D CA 1.174 55.199 54.000 0.041 0.000 0.884 53 D CB -0.115 40.705 40.800 0.033 0.000 1.023 53 D HN 0.323 nan 8.370 nan 0.000 0.484 54 T N -3.402 111.139 114.554 -0.021 0.000 2.885 54 T HA 0.609 4.959 4.350 0.000 0.000 0.322 54 T C 0.293 174.932 174.700 -0.101 0.000 1.387 54 T CA -0.545 61.483 62.100 -0.121 0.000 1.041 54 T CB 1.687 70.503 68.868 -0.086 0.000 1.287 54 T HN 0.206 nan 8.240 nan 0.000 0.491 55 G N 0.469 109.109 108.800 -0.267 0.000 2.621 55 G HA2 0.478 4.438 3.960 0.000 0.000 0.271 55 G HA3 0.478 4.438 3.960 0.000 0.000 0.271 55 G C -0.629 174.281 174.900 0.016 0.000 1.236 55 G CA -0.622 44.452 45.100 -0.043 0.000 0.958 55 G HN 0.827 nan 8.290 nan 0.000 0.512 56 D N -0.413 120.039 120.400 0.087 0.000 2.424 56 D HA 0.373 5.013 4.640 0.000 0.000 0.244 56 D C 1.317 177.627 176.300 0.016 0.000 1.134 56 D CA 1.427 55.456 54.000 0.050 0.000 0.881 56 D CB 1.032 41.869 40.800 0.062 0.000 1.191 56 D HN 0.840 nan 8.370 nan 0.000 0.445 57 G N 2.155 110.959 108.800 0.007 0.000 2.160 57 G HA2 -0.235 3.725 3.960 0.000 0.000 0.251 57 G HA3 -0.235 3.725 3.960 0.000 0.000 0.251 57 G C 0.221 175.107 174.900 -0.024 0.000 1.008 57 G CA -0.386 44.714 45.100 0.000 0.000 0.724 57 G HN 0.443 nan 8.290 nan 0.000 0.514 58 I N 1.512 122.051 120.570 -0.052 0.000 2.325 58 I HA 0.283 4.453 4.170 0.000 0.000 0.291 58 I C -1.285 174.846 176.117 0.023 0.000 1.019 58 I CA -2.869 58.366 61.300 -0.107 0.000 1.302 58 I CB 0.406 38.278 38.000 -0.213 0.000 1.401 58 I HN -0.095 nan 8.210 nan 0.000 0.485 59 P HA 0.095 nan 4.420 nan 0.000 0.269 59 P C 0.834 178.246 177.300 0.187 0.000 1.211 59 P CA 0.172 63.381 63.100 0.182 0.000 0.781 59 P CB 0.462 32.325 31.700 0.271 0.000 0.877 60 D N 1.309 121.765 120.400 0.094 0.000 2.310 60 D HA -0.161 4.479 4.640 0.000 0.000 0.212 60 D C 1.634 177.949 176.300 0.026 0.000 0.965 60 D CA 0.935 54.968 54.000 0.055 0.000 0.879 60 D CB -0.513 40.300 40.800 0.021 0.000 0.921 60 D HN 0.427 nan 8.370 nan 0.000 0.510 61 R N -1.276 119.225 120.500 0.001 0.000 2.193 61 R HA 0.076 4.416 4.340 0.000 0.000 0.229 61 R C -0.108 176.018 176.300 -0.290 0.000 1.110 61 R CA 0.270 56.270 56.100 -0.167 0.000 0.988 61 R CB -0.185 29.954 30.300 -0.268 0.000 0.871 61 R HN 0.423 nan 8.270 nan 0.000 0.458 62 F N 0.752 120.642 119.950 -0.099 0.000 2.404 62 F HA 0.174 4.701 4.527 0.000 0.000 0.345 62 F C 0.718 176.446 175.800 -0.121 0.000 1.110 62 F CA -0.360 57.559 58.000 -0.135 0.000 1.130 62 F CB 1.385 40.309 39.000 -0.126 0.000 1.129 62 F HN -0.091 nan 8.300 nan 0.000 0.500 63 S N 1.409 117.109 115.700 0.001 0.000 2.638 63 S HA 0.933 5.403 4.470 0.000 0.000 0.274 63 S C -0.734 173.851 174.600 -0.026 0.000 1.157 63 S CA -0.845 57.351 58.200 -0.007 0.000 0.826 63 S CB 1.683 64.870 63.200 -0.022 0.000 1.139 63 S HN 0.885 nan 8.310 nan 0.000 0.474 64 G N -0.014 108.800 108.800 0.022 0.000 2.519 64 G HA2 0.763 4.723 3.960 0.000 0.000 0.307 64 G HA3 0.763 4.723 3.960 0.000 0.000 0.307 64 G C -0.727 174.240 174.900 0.113 0.000 1.266 64 G CA -0.361 44.785 45.100 0.077 0.000 0.970 64 G HN 1.630 nan 8.290 nan 0.000 0.481 65 S N -0.729 115.086 115.700 0.193 0.000 2.672 65 S HA 0.885 5.355 4.470 0.000 0.000 0.271 65 S C -0.745 174.005 174.600 0.251 0.000 1.171 65 S CA -0.746 57.578 58.200 0.208 0.000 0.817 65 S CB 1.827 65.153 63.200 0.210 0.000 1.150 65 S HN 0.955 nan 8.310 nan 0.000 0.478 66 S N 0.211 116.035 115.700 0.206 0.000 2.579 66 S HA 0.869 5.339 4.470 0.000 0.000 0.272 66 S C -1.415 173.266 174.600 0.135 0.000 1.141 66 S CA -0.707 57.535 58.200 0.071 0.000 0.843 66 S CB 1.726 64.951 63.200 0.042 0.000 1.122 66 S HN 1.159 nan 8.310 nan 0.000 0.468 67 S N 0.907 116.636 115.700 0.049 0.000 2.545 67 S HA 0.553 5.023 4.470 0.000 0.000 0.259 67 S C 0.455 175.080 174.600 0.041 0.000 1.092 67 S CA 0.304 58.571 58.200 0.112 0.000 1.054 67 S CB -0.034 63.325 63.200 0.264 0.000 1.146 67 S HN 1.783 nan 8.310 nan 0.000 0.447 68 G N 4.347 113.166 108.800 0.031 0.000 2.660 68 G HA2 -0.285 3.675 3.960 0.000 0.000 0.321 68 G HA3 -0.285 3.675 3.960 0.000 0.000 0.321 68 G C 1.123 176.014 174.900 -0.015 0.000 1.246 68 G CA 0.612 45.719 45.100 0.012 0.000 1.000 68 G HN 1.929 nan 8.290 nan 0.000 0.550 69 A N -0.074 122.730 122.820 -0.027 0.000 2.251 69 A HA 0.425 4.745 4.320 0.000 0.000 0.209 69 A C 0.730 178.261 177.584 -0.088 0.000 1.187 69 A CA 1.368 53.376 52.037 -0.048 0.000 0.823 69 A CB -0.045 18.928 19.000 -0.045 0.000 0.846 69 A HN 0.532 nan 8.150 nan 0.000 0.486 70 D N 0.751 121.074 120.400 -0.127 0.000 2.255 70 D HA 0.428 5.068 4.640 0.000 0.000 0.249 70 D C 0.078 176.110 176.300 -0.446 0.000 1.078 70 D CA 0.214 54.042 54.000 -0.287 0.000 0.896 70 D CB 0.692 41.291 40.800 -0.335 0.000 1.194 70 D HN 0.017 nan 8.370 nan 0.000 0.429 71 R N 2.176 122.413 120.500 -0.439 0.000 2.561 71 R HA 0.384 4.725 4.340 0.000 0.000 0.297 71 R C -1.067 175.154 176.300 -0.130 0.000 0.969 71 R CA -0.753 55.194 56.100 -0.255 0.000 0.879 71 R CB 0.978 31.226 30.300 -0.085 0.000 1.178 71 R HN 0.414 nan 8.270 nan 0.000 0.445 72 Y N 1.633 122.129 120.300 0.328 0.000 2.429 72 Y HA 0.473 5.023 4.550 0.000 0.000 0.342 72 Y C 0.039 175.976 175.900 0.063 0.000 1.004 72 Y CA -1.188 57.051 58.100 0.232 0.000 1.075 72 Y CB 1.568 40.073 38.460 0.075 0.000 1.214 72 Y HN 0.334 nan 8.280 nan 0.000 0.455 73 L N 2.483 123.582 121.223 -0.206 0.000 2.298 73 L HA 0.637 4.977 4.340 0.000 0.000 0.284 73 L C -0.636 175.986 176.870 -0.413 0.000 1.013 73 L CA -0.133 54.312 54.840 -0.659 0.000 0.824 73 L CB 1.014 42.102 42.059 -1.618 0.000 1.221 73 L HN 0.584 nan 8.230 nan 0.000 0.418 74 S N 5.983 121.509 115.700 -0.289 0.000 2.475 74 S HA 0.715 5.185 4.470 0.000 0.000 0.298 74 S C -0.416 173.948 174.600 -0.395 0.000 1.119 74 S CA -0.364 57.651 58.200 -0.308 0.000 1.085 74 S CB 1.123 64.199 63.200 -0.207 0.000 1.028 74 S HN 0.499 nan 8.310 nan 0.000 0.489 75 I N 2.670 122.932 120.570 -0.512 0.000 2.448 75 I HA 0.263 4.433 4.170 0.000 0.000 0.281 75 I C 0.297 176.124 176.117 -0.484 0.000 1.027 75 I CA -0.466 60.438 61.300 -0.661 0.000 1.111 75 I CB 1.711 39.199 38.000 -0.855 0.000 1.236 75 I HN 0.619 nan 8.210 nan 0.000 0.452 76 S N 4.331 119.800 115.700 -0.385 0.000 2.580 76 S HA 0.275 4.745 4.470 0.000 0.000 0.274 76 S C 0.627 175.076 174.600 -0.252 0.000 1.329 76 S CA -0.369 57.672 58.200 -0.265 0.000 1.036 76 S CB 0.934 64.020 63.200 -0.190 0.000 0.919 76 S HN 0.791 nan 8.310 nan 0.000 0.515 77 N N 0.440 119.032 118.700 -0.181 0.000 2.696 77 N HA -0.193 4.547 4.740 0.000 0.000 0.256 77 N C -0.436 174.988 175.510 -0.144 0.000 1.031 77 N CA 0.532 53.503 53.050 -0.133 0.000 0.730 77 N CB -1.686 36.738 38.487 -0.105 0.000 0.894 77 N HN 0.830 nan 8.380 nan 0.000 0.544 78 I N 0.708 121.182 120.570 -0.159 0.000 2.683 78 I HA -0.070 4.100 4.170 0.000 0.000 0.286 78 I C 0.638 176.715 176.117 -0.066 0.000 1.175 78 I CA 0.185 61.389 61.300 -0.160 0.000 1.429 78 I CB 0.301 38.187 38.000 -0.189 0.000 1.371 78 I HN 0.256 nan 8.210 nan 0.000 0.569 79 Q N 8.190 127.964 119.800 -0.043 0.000 2.204 79 Q HA 0.353 4.693 4.340 0.000 0.000 0.254 79 Q C -1.892 174.137 176.000 0.048 0.000 0.981 79 Q CA -1.856 53.952 55.803 0.007 0.000 0.897 79 Q CB 0.920 29.666 28.738 0.014 0.000 1.273 79 Q HN 0.420 nan 8.270 nan 0.000 0.464 80 P HA -0.152 nan 4.420 nan 0.000 0.220 80 P C 0.813 178.165 177.300 0.088 0.000 1.148 80 P CA 1.202 64.346 63.100 0.073 0.000 0.803 80 P CB 0.313 32.048 31.700 0.058 0.000 0.782 81 E N -0.610 119.640 120.200 0.082 0.000 2.482 81 E HA -0.123 4.227 4.350 0.000 0.000 0.196 81 E C 0.362 177.055 176.600 0.154 0.000 1.047 81 E CA 0.823 57.280 56.400 0.095 0.000 0.869 81 E CB -0.750 28.996 29.700 0.078 0.000 0.836 81 E HN 0.271 nan 8.360 nan 0.000 0.520 82 D N 1.559 122.071 120.400 0.188 0.000 2.355 82 D HA -0.044 4.596 4.640 0.000 0.000 0.218 82 D C 0.206 176.700 176.300 0.323 0.000 1.004 82 D CA 0.282 54.462 54.000 0.301 0.000 0.880 82 D CB -0.102 40.812 40.800 0.189 0.000 0.911 82 D HN 0.390 nan 8.370 nan 0.000 0.528 83 E N 0.719 121.052 120.200 0.221 0.000 2.328 83 E HA 0.308 4.658 4.350 0.000 0.000 0.265 83 E C -0.639 176.064 176.600 0.171 0.000 1.057 83 E CA -0.225 56.306 56.400 0.217 0.000 0.916 83 E CB 0.292 30.101 29.700 0.181 0.000 0.993 83 E HN 0.123 nan 8.360 nan 0.000 0.446 84 A N 4.184 127.107 122.820 0.171 0.000 2.522 84 A HA 0.352 4.673 4.320 0.000 0.000 0.291 84 A C -1.368 176.214 177.584 -0.003 0.000 1.039 84 A CA -0.861 51.170 52.037 -0.011 0.000 0.643 84 A CB 0.554 19.382 19.000 -0.286 0.000 1.310 84 A HN 0.559 nan 8.150 nan 0.000 0.436 85 I N 1.158 121.677 120.570 -0.085 0.000 2.342 85 I HA 0.356 4.526 4.170 0.000 0.000 0.291 85 I C -1.074 174.948 176.117 -0.158 0.000 1.010 85 I CA -0.150 61.149 61.300 -0.003 0.000 1.308 85 I CB 0.704 38.727 38.000 0.038 0.000 1.400 85 I HN 0.548 nan 8.210 nan 0.000 0.488 86 Y N 6.786 127.227 120.300 0.234 0.000 2.328 86 Y HA 0.578 5.128 4.550 0.000 0.000 0.337 86 Y C -0.199 175.951 175.900 0.417 0.000 1.008 86 Y CA -0.622 57.679 58.100 0.336 0.000 1.129 86 Y CB 1.091 39.740 38.460 0.316 0.000 1.185 86 Y HN 0.331 nan 8.280 nan 0.000 0.476 87 I N 3.541 124.444 120.570 0.554 0.000 2.498 87 I HA 0.408 4.578 4.170 0.000 0.000 0.290 87 I C -0.494 175.900 176.117 0.463 0.000 1.032 87 I CA -0.679 60.891 61.300 0.450 0.000 1.073 87 I CB 1.247 39.452 38.000 0.341 0.000 1.251 87 I HN 0.623 nan 8.210 nan 0.000 0.426 88 c N 2.609 121.290 118.600 0.135 0.000 2.382 88 c HA 1.007 5.577 4.570 0.000 0.000 0.363 88 c C 0.535 174.684 174.090 0.098 0.000 1.213 88 c CA -0.474 55.745 56.329 -0.183 0.000 2.363 88 c CB 0.478 42.497 42.510 -0.818 0.000 2.397 88 c HN 1.006 nan 8.230 nan 0.000 0.573 89 G N -0.354 108.454 108.800 0.014 0.000 2.659 89 G HA2 0.670 4.630 3.960 0.000 0.000 0.296 89 G HA3 0.670 4.630 3.960 0.000 0.000 0.296 89 G C -1.754 172.924 174.900 -0.369 0.000 1.369 89 G CA -0.472 44.574 45.100 -0.090 0.000 0.937 89 G HN 1.583 nan 8.290 nan 0.000 0.485 90 V N 0.258 119.645 119.914 -0.878 0.000 2.891 90 V HA 0.873 4.993 4.120 0.000 0.000 0.304 90 V C 0.131 175.718 176.094 -0.846 0.000 1.171 90 V CA 0.314 62.247 62.300 -0.612 0.000 0.943 90 V CB 1.964 33.611 31.823 -0.293 0.000 1.037 90 V HN 1.417 nan 8.190 nan 0.000 0.427 91 G N 2.857 111.423 108.800 -0.390 0.000 2.568 91 G HA2 0.771 4.731 3.960 0.000 0.000 0.313 91 G HA3 0.771 4.731 3.960 0.000 0.000 0.313 91 G C -1.675 173.189 174.900 -0.061 0.000 1.227 91 G CA -0.268 44.718 45.100 -0.189 0.000 0.979 91 G HN 0.778 nan 8.290 nan 0.000 0.486 92 D N -2.009 118.379 120.400 -0.021 0.000 2.671 92 D HA 0.522 5.163 4.640 0.000 0.000 0.273 92 D C -1.240 175.060 176.300 0.000 0.000 1.264 92 D CA -0.253 53.742 54.000 -0.008 0.000 0.788 92 D CB 1.874 42.723 40.800 0.080 0.000 1.324 92 D HN 0.266 nan 8.370 nan 0.000 0.424 93 T N 1.746 116.298 114.554 -0.003 0.000 2.892 93 T HA 0.450 4.800 4.350 0.000 0.000 0.311 93 T C 0.841 175.549 174.700 0.013 0.000 1.033 93 T CA -0.294 61.808 62.100 0.004 0.000 0.991 93 T CB 0.662 69.528 68.868 -0.003 0.000 0.981 93 T HN 0.324 nan 8.240 nan 0.000 0.457 94 I N 2.475 123.056 120.570 0.019 0.000 4.124 94 I HA 0.308 4.478 4.170 0.000 0.000 0.311 94 I C -0.035 176.094 176.117 0.021 0.000 1.259 94 I CA -0.251 61.066 61.300 0.029 0.000 1.315 94 I CB 0.945 38.968 38.000 0.037 0.000 1.223 94 I HN 0.528 nan 8.210 nan 0.000 0.441 95 V N -1.748 118.184 119.914 0.030 0.000 2.181 95 V HA 0.110 4.230 4.120 0.000 0.000 0.313 95 V C -2.183 173.939 176.094 0.046 0.000 1.682 95 V CA -1.477 60.838 62.300 0.025 0.000 0.763 95 V CB -0.622 31.188 31.823 -0.021 0.000 1.210 95 V HN 0.193 nan 8.190 nan 0.000 0.289 96 Y N 2.984 123.229 120.300 -0.091 0.000 2.361 96 Y HA 0.814 5.364 4.550 0.000 0.000 0.328 96 Y C -0.690 175.084 175.900 -0.211 0.000 1.044 96 Y CA -0.662 57.336 58.100 -0.171 0.000 1.085 96 Y CB 2.143 40.489 38.460 -0.190 0.000 1.194 96 Y HN 0.917 nan 8.280 nan 0.000 0.438 97 V N 7.031 126.560 119.914 -0.641 0.000 2.495 97 V HA 0.439 4.559 4.120 0.000 0.000 0.298 97 V C -0.872 174.936 176.094 -0.476 0.000 1.031 97 V CA -0.735 61.348 62.300 -0.363 0.000 0.871 97 V CB 1.332 32.989 31.823 -0.276 0.000 0.988 97 V HN 0.579 nan 8.190 nan 0.000 0.432 98 F N 2.131 122.075 119.950 -0.011 0.000 2.422 98 F HA 0.686 5.213 4.527 0.000 0.000 0.333 98 F C 1.165 176.964 175.800 -0.001 0.000 1.095 98 F CA -0.333 57.687 58.000 0.032 0.000 1.038 98 F CB 1.312 40.365 39.000 0.089 0.000 1.156 98 F HN 0.606 nan 8.300 nan 0.000 0.483 99 G N 0.658 109.574 108.800 0.192 0.000 2.699 99 G HA2 0.317 4.277 3.960 0.000 0.000 0.246 99 G HA3 0.317 4.277 3.960 0.000 0.000 0.246 99 G C 1.030 176.020 174.900 0.151 0.000 1.219 99 G CA -0.197 44.974 45.100 0.119 0.000 0.866 99 G HN 0.948 nan 8.290 nan 0.000 0.572 100 G N -1.198 107.670 108.800 0.113 0.000 2.650 100 G HA2 0.476 4.436 3.960 0.000 0.000 0.214 100 G HA3 0.476 4.436 3.960 0.000 0.000 0.214 100 G C 0.997 175.966 174.900 0.115 0.000 1.136 100 G CA 0.901 46.062 45.100 0.101 0.000 0.789 100 G HN 2.005 nan 8.290 nan 0.000 0.536 101 G N -1.495 107.400 108.800 0.158 0.000 2.777 101 G HA2 0.076 4.036 3.960 0.000 0.000 0.686 101 G HA3 0.076 4.036 3.960 0.000 0.000 0.686 101 G C -0.499 174.528 174.900 0.212 0.000 1.177 101 G CA -0.352 44.866 45.100 0.197 0.000 0.775 101 G HN 0.564 nan 8.290 nan 0.000 0.613 102 T N 2.628 117.356 114.554 0.290 0.000 2.809 102 T HA 0.441 4.791 4.350 0.000 0.000 0.296 102 T C 0.482 175.359 174.700 0.296 0.000 1.015 102 T CA -0.545 61.725 62.100 0.283 0.000 0.954 102 T CB 1.353 70.423 68.868 0.337 0.000 0.950 102 T HN 0.677 nan 8.240 nan 0.000 0.450 103 K N 3.777 124.303 120.400 0.210 0.000 2.338 103 K HA 0.341 4.661 4.320 0.000 0.000 0.290 103 K C -0.726 176.004 176.600 0.217 0.000 1.069 103 K CA -0.253 56.148 56.287 0.189 0.000 0.941 103 K CB 0.258 32.833 32.500 0.124 0.000 1.023 103 K HN 0.319 nan 8.250 nan 0.000 0.477 104 V N 4.386 124.474 119.914 0.290 0.000 2.398 104 V HA 0.198 4.318 4.120 0.000 0.000 0.286 104 V C -0.153 176.092 176.094 0.251 0.000 1.026 104 V CA -0.567 61.926 62.300 0.321 0.000 0.868 104 V CB 1.786 33.889 31.823 0.466 0.000 0.982 104 V HN 0.790 nan 8.190 nan 0.000 0.443 105 T N 4.565 119.233 114.554 0.190 0.000 2.824 105 T HA 0.488 4.838 4.350 0.000 0.000 0.280 105 T C -0.291 174.507 174.700 0.164 0.000 0.995 105 T CA -0.356 61.830 62.100 0.143 0.000 1.009 105 T CB 1.626 70.535 68.868 0.068 0.000 0.955 105 T HN 0.321 nan 8.240 nan 0.000 0.452 106 V N 5.426 125.432 119.914 0.154 0.000 2.304 106 V HA 0.322 4.442 4.120 0.000 0.000 0.269 106 V C 0.307 176.459 176.094 0.097 0.000 1.036 106 V CA -0.689 61.697 62.300 0.143 0.000 0.840 106 V CB 0.081 31.984 31.823 0.132 0.000 1.036 106 V HN 0.720 nan 8.190 nan 0.000 0.466 107 L N 3.449 124.716 121.223 0.074 0.000 2.475 107 L HA 0.607 4.947 4.340 0.000 0.000 0.253 107 L C 1.498 178.395 176.870 0.045 0.000 1.198 107 L CA 0.482 55.349 54.840 0.045 0.000 0.814 107 L CB 0.240 42.310 42.059 0.019 0.000 1.134 107 L HN 0.813 nan 8.230 nan 0.000 0.478 108 G N -0.050 108.770 108.800 0.033 0.000 2.143 108 G HA2 -0.221 3.739 3.960 0.000 0.000 0.249 108 G HA3 -0.221 3.739 3.960 0.000 0.000 0.249 108 G C 0.121 175.043 174.900 0.037 0.000 0.981 108 G CA -0.238 44.880 45.100 0.030 0.000 0.665 108 G HN 0.614 nan 8.290 nan 0.000 0.528 109 Q N 0.480 120.309 119.800 0.048 0.000 2.260 109 Q HA 0.497 4.837 4.340 0.000 0.000 0.238 109 Q C -1.963 174.070 176.000 0.055 0.000 0.948 109 Q CA -1.538 54.299 55.803 0.055 0.000 0.895 109 Q CB 0.848 29.630 28.738 0.074 0.000 1.218 109 Q HN 0.268 nan 8.270 nan 0.000 0.470 110 P HA 0.079 nan 4.420 nan 0.000 0.275 110 P C -0.855 176.493 177.300 0.079 0.000 1.228 110 P CA -0.162 62.971 63.100 0.054 0.000 0.786 110 P CB 0.702 32.429 31.700 0.044 0.000 0.927 111 K N 0.826 121.278 120.400 0.086 0.000 2.168 111 K HA 0.341 4.661 4.320 0.000 0.000 0.258 111 K C -0.209 176.478 176.600 0.145 0.000 1.010 111 K CA -0.211 56.159 56.287 0.137 0.000 0.929 111 K CB 0.374 32.951 32.500 0.128 0.000 0.998 111 K HN 0.383 nan 8.250 nan 0.000 0.479 112 S N 1.186 117.008 115.700 0.204 0.000 2.647 112 S HA 0.266 4.736 4.470 0.000 0.000 0.300 112 S C -1.125 173.568 174.600 0.155 0.000 1.129 112 S CA -0.667 57.622 58.200 0.148 0.000 1.029 112 S CB 1.381 64.643 63.200 0.103 0.000 1.007 112 S HN 0.574 nan 8.310 nan 0.000 0.484 113 T N 6.695 121.312 114.554 0.105 0.000 2.856 113 T HA 0.432 4.782 4.350 0.000 0.000 0.292 113 T C -2.540 172.160 174.700 -0.001 0.000 0.980 113 T CA -0.966 61.171 62.100 0.060 0.000 1.091 113 T CB 0.949 69.861 68.868 0.074 0.000 0.936 113 T HN 0.442 nan 8.240 nan 0.000 0.503 114 P HA 0.164 nan 4.420 nan 0.000 0.268 114 P C -0.358 176.928 177.300 -0.023 0.000 1.205 114 P CA -0.158 62.921 63.100 -0.035 0.000 0.771 114 P CB 0.272 31.838 31.700 -0.224 0.000 0.858 115 T N 3.737 118.298 114.554 0.012 0.000 2.799 115 T HA 0.456 4.806 4.350 0.000 0.000 0.286 115 T C -0.027 174.650 174.700 -0.038 0.000 0.973 115 T CA -0.372 61.719 62.100 -0.015 0.000 1.035 115 T CB 0.094 68.962 68.868 0.000 0.000 0.932 115 T HN 0.148 nan 8.240 nan 0.000 0.469 116 L N 3.394 124.572 121.223 -0.076 0.000 2.307 116 L HA 0.516 4.856 4.340 0.000 0.000 0.284 116 L C 0.204 176.994 176.870 -0.132 0.000 1.023 116 L CA -0.787 53.984 54.840 -0.114 0.000 0.810 116 L CB 1.648 43.616 42.059 -0.152 0.000 1.231 116 L HN 0.543 nan 8.230 nan 0.000 0.423 117 T N 2.607 117.063 114.554 -0.162 0.000 2.786 117 T HA 0.530 4.880 4.350 0.000 0.000 0.283 117 T C -0.256 174.231 174.700 -0.355 0.000 0.992 117 T CA -0.389 61.548 62.100 -0.271 0.000 0.954 117 T CB 1.964 70.682 68.868 -0.249 0.000 0.934 117 T HN 0.195 nan 8.240 nan 0.000 0.440 118 V N 4.329 123.991 119.914 -0.420 0.000 2.540 118 V HA 0.620 4.740 4.120 0.000 0.000 0.302 118 V C -1.013 174.821 176.094 -0.434 0.000 1.035 118 V CA -0.867 61.260 62.300 -0.289 0.000 0.873 118 V CB 1.376 33.137 31.823 -0.103 0.000 0.992 118 V HN 0.755 nan 8.190 nan 0.000 0.428 119 F N 5.464 125.431 119.950 0.029 0.000 2.508 119 F HA 0.666 5.193 4.527 0.000 0.000 0.325 119 F C -2.024 173.740 175.800 -0.060 0.000 1.090 119 F CA -2.500 55.498 58.000 -0.004 0.000 0.945 119 F CB 2.100 41.088 39.000 -0.020 0.000 1.156 119 F HN 0.297 nan 8.300 nan 0.000 0.463 120 P HA 0.224 nan 4.420 nan 0.000 0.276 120 P C -2.723 174.351 177.300 -0.378 0.000 1.252 120 P CA -1.631 61.295 63.100 -0.290 0.000 0.802 120 P CB 0.002 31.625 31.700 -0.128 0.000 1.035 121 P HA -0.009 nan 4.420 nan 0.000 0.264 121 P C 0.312 177.422 177.300 -0.317 0.000 1.183 121 P CA 0.385 63.166 63.100 -0.532 0.000 0.763 121 P CB -0.065 31.171 31.700 -0.773 0.000 0.807 122 S N 0.932 116.518 115.700 -0.190 0.000 2.593 122 S HA 0.090 4.560 4.470 0.000 0.000 0.269 122 S C 1.488 176.036 174.600 -0.087 0.000 1.334 122 S CA 0.101 58.232 58.200 -0.114 0.000 1.015 122 S CB 0.354 63.499 63.200 -0.092 0.000 0.912 122 S HN 0.515 nan 8.310 nan 0.000 0.541 123 S N 0.147 115.824 115.700 -0.038 0.000 2.423 123 S HA -0.164 4.306 4.470 0.000 0.000 0.231 123 S C 1.537 176.128 174.600 -0.016 0.000 1.014 123 S CA 1.002 59.198 58.200 -0.008 0.000 0.965 123 S CB -0.699 62.513 63.200 0.020 0.000 0.785 123 S HN 0.849 nan 8.310 nan 0.000 0.495 124 E N 1.250 121.433 120.200 -0.028 0.000 2.077 124 E HA -0.196 4.154 4.350 0.000 0.000 0.193 124 E C 2.195 178.775 176.600 -0.034 0.000 0.989 124 E CA 1.262 57.645 56.400 -0.027 0.000 0.800 124 E CB -0.165 29.515 29.700 -0.033 0.000 0.746 124 E HN 0.793 nan 8.360 nan 0.000 0.452 125 E N 0.262 120.430 120.200 -0.052 0.000 2.072 125 E HA -0.158 4.192 4.350 0.000 0.000 0.190 125 E C 2.256 178.828 176.600 -0.047 0.000 0.982 125 E CA 0.495 56.861 56.400 -0.057 0.000 0.803 125 E CB -0.003 29.645 29.700 -0.087 0.000 0.755 125 E HN 0.277 nan 8.360 nan 0.000 0.453 126 L N 0.996 122.189 121.223 -0.050 0.000 2.127 126 L HA -0.210 4.130 4.340 0.000 0.000 0.211 126 L C 2.766 179.643 176.870 0.013 0.000 1.089 126 L CA 1.316 56.149 54.840 -0.013 0.000 0.757 126 L CB -0.412 41.656 42.059 0.015 0.000 0.899 126 L HN 0.138 nan 8.230 nan 0.000 0.434 127 K N 0.735 121.139 120.400 0.006 0.000 2.147 127 K HA -0.184 4.136 4.320 0.000 0.000 0.205 127 K C 1.398 178.002 176.600 0.006 0.000 1.049 127 K CA 1.298 57.591 56.287 0.011 0.000 0.936 127 K CB 0.083 32.586 32.500 0.005 0.000 0.722 127 K HN 0.383 nan 8.250 nan 0.000 0.446 128 E N 0.776 120.974 120.200 -0.003 0.000 2.485 128 E HA -0.014 4.336 4.350 0.000 0.000 0.194 128 E C -0.392 176.208 176.600 0.001 0.000 1.098 128 E CA -0.075 56.323 56.400 -0.005 0.000 0.878 128 E CB 0.034 29.725 29.700 -0.014 0.000 0.939 128 E HN 0.315 nan 8.360 nan 0.000 0.503 129 N N 0.733 119.440 118.700 0.011 0.000 2.741 129 N HA -0.182 4.558 4.740 0.000 0.000 0.251 129 N C -0.708 174.813 175.510 0.019 0.000 1.112 129 N CA 1.221 54.285 53.050 0.023 0.000 0.750 129 N CB -1.218 37.283 38.487 0.024 0.000 1.119 129 N HN 0.261 nan 8.380 nan 0.000 0.561 130 K N 0.219 120.619 120.400 0.000 0.000 2.328 130 K HA 0.831 5.151 4.320 0.000 0.000 0.246 130 K C -0.560 176.008 176.600 -0.054 0.000 0.955 130 K CA -0.507 55.772 56.287 -0.014 0.000 0.817 130 K CB 2.243 34.732 32.500 -0.017 0.000 1.208 130 K HN 0.156 nan 8.250 nan 0.000 0.432 131 A N 1.354 124.125 122.820 -0.081 0.000 2.402 131 A HA 0.463 4.783 4.320 0.000 0.000 0.291 131 A C -1.111 176.333 177.584 -0.234 0.000 1.051 131 A CA -0.669 51.250 52.037 -0.197 0.000 0.716 131 A CB 1.259 20.130 19.000 -0.215 0.000 1.223 131 A HN 0.523 nan 8.150 nan 0.000 0.425 132 T N 3.451 117.845 114.554 -0.267 0.000 2.772 132 T HA 0.499 4.849 4.350 0.000 0.000 0.288 132 T C -0.343 174.159 174.700 -0.331 0.000 0.994 132 T CA -0.206 61.696 62.100 -0.331 0.000 0.951 132 T CB 0.374 69.106 68.868 -0.227 0.000 0.933 132 T HN 0.387 nan 8.240 nan 0.000 0.447 133 L N 3.882 124.848 121.223 -0.428 0.000 2.326 133 L HA 0.489 4.829 4.340 0.000 0.000 0.278 133 L C -0.052 176.751 176.870 -0.112 0.000 1.092 133 L CA -0.191 54.459 54.840 -0.316 0.000 0.810 133 L CB 1.137 42.931 42.059 -0.442 0.000 1.153 133 L HN 0.379 nan 8.230 nan 0.000 0.439 134 V N 2.023 121.995 119.914 0.096 0.000 2.495 134 V HA 0.387 4.507 4.120 0.000 0.000 0.298 134 V C -0.550 175.621 176.094 0.128 0.000 1.031 134 V CA -0.660 61.686 62.300 0.076 0.000 0.871 134 V CB 1.784 33.718 31.823 0.185 0.000 0.988 134 V HN 0.872 nan 8.190 nan 0.000 0.432 135 c N 7.352 125.962 118.600 0.017 0.000 2.322 135 c HA 0.672 5.242 4.570 0.000 0.000 0.324 135 c C -0.436 173.560 174.090 -0.157 0.000 1.249 135 c CA -0.582 55.686 56.329 -0.101 0.000 1.453 135 c CB -0.622 41.724 42.510 -0.274 0.000 2.145 135 c HN 0.854 nan 8.230 nan 0.000 0.466 136 L N 7.364 128.522 121.223 -0.108 0.000 2.287 136 L HA 0.578 4.918 4.340 0.000 0.000 0.287 136 L C -0.425 176.423 176.870 -0.037 0.000 1.022 136 L CA -0.331 54.479 54.840 -0.049 0.000 0.814 136 L CB 1.224 43.299 42.059 0.026 0.000 1.217 136 L HN 0.559 nan 8.230 nan 0.000 0.420 137 I N 3.240 123.818 120.570 0.014 0.000 2.382 137 I HA 0.359 4.529 4.170 0.000 0.000 0.285 137 I C 0.112 176.368 176.117 0.232 0.000 1.007 137 I CA 0.105 61.438 61.300 0.055 0.000 1.142 137 I CB 1.554 39.546 38.000 -0.014 0.000 1.289 137 I HN 0.673 nan 8.210 nan 0.000 0.453 138 S N 2.655 118.471 115.700 0.193 0.000 2.732 138 S HA 0.545 5.015 4.470 0.000 0.000 0.293 138 S C -0.033 174.661 174.600 0.157 0.000 1.159 138 S CA -0.927 57.375 58.200 0.171 0.000 0.847 138 S CB 1.535 64.769 63.200 0.058 0.000 1.169 138 S HN 0.749 nan 8.310 nan 0.000 0.501 139 N N -0.249 118.449 118.700 -0.004 0.000 2.747 139 N HA -0.158 4.582 4.740 0.000 0.000 0.249 139 N C -0.756 174.772 175.510 0.031 0.000 1.107 139 N CA 0.938 53.976 53.050 -0.020 0.000 0.707 139 N CB -1.630 36.867 38.487 0.015 0.000 1.054 139 N HN 0.628 nan 8.380 nan 0.000 0.555 140 F N -1.661 118.270 119.950 -0.031 0.000 2.523 140 F HA 0.885 5.412 4.527 0.000 0.000 0.329 140 F C 0.185 176.056 175.800 0.118 0.000 1.061 140 F CA -1.241 56.691 58.000 -0.114 0.000 0.967 140 F CB 2.051 40.786 39.000 -0.440 0.000 1.218 140 F HN -0.142 nan 8.300 nan 0.000 0.480 141 S N 1.932 117.836 115.700 0.340 0.000 2.570 141 S HA 0.552 5.022 4.470 0.000 0.000 0.286 141 S C -3.042 171.863 174.600 0.509 0.000 1.143 141 S CA -1.002 57.457 58.200 0.432 0.000 0.921 141 S CB 1.546 64.919 63.200 0.289 0.000 1.108 141 S HN 0.515 nan 8.310 nan 0.000 0.456 142 P HA 0.206 nan 4.420 nan 0.000 0.282 142 P C 0.678 178.104 177.300 0.210 0.000 1.286 142 P CA -0.206 63.034 63.100 0.233 0.000 0.777 142 P CB 0.266 32.012 31.700 0.078 0.000 1.184 143 S N -2.269 113.236 115.700 -0.324 0.000 2.528 143 S HA 0.111 4.581 4.470 0.000 0.000 0.219 143 S C 1.177 175.813 174.600 0.059 0.000 0.985 143 S CA 0.072 57.990 58.200 -0.471 0.000 0.914 143 S CB -1.148 61.243 63.200 -1.348 0.000 0.776 143 S HN 0.602 nan 8.310 nan 0.000 0.526 144 G N 2.177 110.999 108.800 0.038 0.000 2.360 144 G HA2 0.499 4.459 3.960 0.000 0.000 0.279 144 G HA3 0.499 4.459 3.960 0.000 0.000 0.279 144 G C -0.365 174.564 174.900 0.049 0.000 1.189 144 G CA -0.098 45.019 45.100 0.028 0.000 0.941 144 G HN 0.863 nan 8.290 nan 0.000 0.445 145 V N 0.112 120.000 119.914 -0.042 0.000 3.007 145 V HA 0.885 5.005 4.120 0.000 0.000 0.311 145 V C -0.221 175.815 176.094 -0.097 0.000 1.120 145 V CA -0.967 61.250 62.300 -0.138 0.000 0.980 145 V CB 1.953 33.511 31.823 -0.441 0.000 1.033 145 V HN 0.531 nan 8.190 nan 0.000 0.429 146 T N 2.390 116.887 114.554 -0.095 0.000 2.824 146 T HA 0.700 5.050 4.350 0.000 0.000 0.282 146 T C -0.654 173.992 174.700 -0.091 0.000 0.993 146 T CA -0.394 61.666 62.100 -0.066 0.000 0.967 146 T CB 1.609 70.452 68.868 -0.042 0.000 0.960 146 T HN 0.763 nan 8.240 nan 0.000 0.441 147 V N 2.486 122.357 119.914 -0.072 0.000 2.495 147 V HA 0.893 5.013 4.120 0.000 0.000 0.298 147 V C -0.056 176.007 176.094 -0.052 0.000 1.031 147 V CA -0.737 61.499 62.300 -0.108 0.000 0.871 147 V CB 1.349 33.108 31.823 -0.106 0.000 0.988 147 V HN 1.095 nan 8.190 nan 0.000 0.432 148 A N 3.907 126.661 122.820 -0.110 0.000 2.498 148 A HA 0.916 5.237 4.320 0.000 0.000 0.298 148 A C -1.886 175.652 177.584 -0.076 0.000 1.075 148 A CA -0.599 51.437 52.037 -0.001 0.000 0.714 148 A CB 1.346 20.354 19.000 0.012 0.000 1.299 148 A HN 0.749 nan 8.150 nan 0.000 0.407 149 W N 0.796 122.110 121.300 0.023 0.000 2.706 149 W HA 0.675 5.335 4.660 0.000 0.000 0.346 149 W C 0.037 176.589 176.519 0.055 0.000 1.071 149 W CA -0.237 57.135 57.345 0.045 0.000 1.206 149 W CB 1.972 31.468 29.460 0.059 0.000 1.413 149 W HN 0.580 nan 8.180 nan 0.000 0.542 150 K N 1.533 122.129 120.400 0.327 0.000 2.385 150 K HA 0.868 5.188 4.320 0.000 0.000 0.248 150 K C -1.091 175.632 176.600 0.205 0.000 0.955 150 K CA -1.197 55.210 56.287 0.200 0.000 0.816 150 K CB 2.262 34.817 32.500 0.092 0.000 1.250 150 K HN 0.430 nan 8.250 nan 0.000 0.434 151 A N 1.868 124.714 122.820 0.045 0.000 2.330 151 A HA 0.402 4.722 4.320 0.000 0.000 0.313 151 A C -0.237 177.248 177.584 -0.165 0.000 1.124 151 A CA -0.595 51.287 52.037 -0.259 0.000 0.774 151 A CB 0.348 19.118 19.000 -0.383 0.000 1.198 151 A HN 0.848 nan 8.150 nan 0.000 0.465 152 N N 0.974 119.538 118.700 -0.227 0.000 2.666 152 N HA -0.246 4.494 4.740 0.000 0.000 0.248 152 N C 1.045 176.529 175.510 -0.044 0.000 1.118 152 N CA 2.824 55.817 53.050 -0.095 0.000 0.722 152 N CB -1.051 37.422 38.487 -0.024 0.000 1.050 152 N HN 2.091 nan 8.380 nan 0.000 0.550 153 G N -3.427 105.354 108.800 -0.033 0.000 2.175 153 G HA2 -0.280 3.680 3.960 0.000 0.000 0.244 153 G HA3 -0.280 3.680 3.960 0.000 0.000 0.244 153 G C 0.161 175.066 174.900 0.009 0.000 0.982 153 G CA 0.512 45.607 45.100 -0.008 0.000 0.641 153 G HN 0.515 nan 8.290 nan 0.000 0.527 154 T N 2.636 117.201 114.554 0.018 0.000 2.859 154 T HA 0.593 4.943 4.350 0.000 0.000 0.281 154 T C -2.480 172.253 174.700 0.056 0.000 1.005 154 T CA -1.027 61.094 62.100 0.034 0.000 1.025 154 T CB 2.467 71.358 68.868 0.038 0.000 0.977 154 T HN 0.008 nan 8.240 nan 0.000 0.458 155 P HA 0.201 nan 4.420 nan 0.000 0.269 155 P C -0.798 176.562 177.300 0.100 0.000 1.209 155 P CA -0.354 62.797 63.100 0.085 0.000 0.776 155 P CB 0.378 32.117 31.700 0.065 0.000 0.876 156 I N 2.045 122.698 120.570 0.138 0.000 2.433 156 I HA 0.219 4.389 4.170 0.000 0.000 0.292 156 I C 1.182 177.369 176.117 0.116 0.000 1.001 156 I CA -0.255 61.121 61.300 0.127 0.000 1.119 156 I CB 1.067 39.161 38.000 0.155 0.000 1.289 156 I HN 0.320 nan 8.210 nan 0.000 0.438 157 T N 3.334 117.938 114.554 0.084 0.000 3.046 157 T HA 0.118 4.468 4.350 0.000 0.000 0.242 157 T C 0.758 175.496 174.700 0.062 0.000 1.018 157 T CA 0.140 62.285 62.100 0.074 0.000 1.131 157 T CB 0.200 69.102 68.868 0.058 0.000 0.904 157 T HN 0.526 nan 8.240 nan 0.000 0.459 158 Q N 0.793 120.622 119.800 0.048 0.000 2.227 158 Q HA 0.502 4.842 4.340 0.000 0.000 0.245 158 Q C 1.004 177.015 176.000 0.020 0.000 0.926 158 Q CA -0.036 55.788 55.803 0.034 0.000 0.895 158 Q CB 0.957 29.713 28.738 0.031 0.000 1.230 158 Q HN 0.506 nan 8.270 nan 0.000 0.450 159 G N 0.569 109.384 108.800 0.024 0.000 2.166 159 G HA2 -0.257 3.703 3.960 0.000 0.000 0.260 159 G HA3 -0.257 3.703 3.960 0.000 0.000 0.260 159 G C 0.006 174.946 174.900 0.066 0.000 0.986 159 G CA 0.292 45.418 45.100 0.043 0.000 0.683 159 G HN 0.400 nan 8.290 nan 0.000 0.527 160 V N 1.029 120.972 119.914 0.048 0.000 2.465 160 V HA 0.545 4.665 4.120 0.000 0.000 0.279 160 V C -0.339 175.850 176.094 0.158 0.000 1.045 160 V CA -0.593 61.752 62.300 0.074 0.000 0.938 160 V CB 1.748 33.650 31.823 0.132 0.000 0.986 160 V HN 0.257 nan 8.190 nan 0.000 0.467 161 D N 2.583 123.123 120.400 0.233 0.000 2.757 161 D HA 0.489 5.129 4.640 0.000 0.000 0.249 161 D C -0.568 175.919 176.300 0.311 0.000 1.168 161 D CA -0.166 53.986 54.000 0.254 0.000 0.870 161 D CB 2.387 43.358 40.800 0.286 0.000 1.411 161 D HN 0.478 nan 8.370 nan 0.000 0.525 162 T N 0.743 115.437 114.554 0.233 0.000 2.848 162 T HA 0.401 4.752 4.350 0.000 0.000 0.285 162 T C 0.250 175.054 174.700 0.174 0.000 0.995 162 T CA -0.654 61.567 62.100 0.201 0.000 0.970 162 T CB 1.505 70.464 68.868 0.152 0.000 0.976 162 T HN 0.345 nan 8.240 nan 0.000 0.441 163 S N 3.654 119.459 115.700 0.175 0.000 2.669 163 S HA 0.429 4.899 4.470 0.000 0.000 0.270 163 S C 0.200 174.876 174.600 0.126 0.000 1.225 163 S CA -0.929 57.367 58.200 0.160 0.000 0.991 163 S CB 0.377 63.687 63.200 0.182 0.000 0.987 163 S HN 0.587 nan 8.310 nan 0.000 0.552 164 N N 2.525 121.293 118.700 0.115 0.000 2.453 164 N HA 0.288 5.028 4.740 0.000 0.000 0.253 164 N C -2.412 173.184 175.510 0.144 0.000 1.252 164 N CA -0.944 52.172 53.050 0.109 0.000 0.917 164 N CB -0.214 38.327 38.487 0.090 0.000 1.117 164 N HN 0.556 nan 8.380 nan 0.000 0.442 165 P HA 0.174 nan 4.420 nan 0.000 0.275 165 P C -0.611 176.824 177.300 0.226 0.000 1.228 165 P CA -0.054 63.193 63.100 0.245 0.000 0.786 165 P CB 0.779 32.637 31.700 0.264 0.000 0.927 166 T N 1.502 116.199 114.554 0.239 0.000 2.893 166 T HA 0.294 4.644 4.350 0.000 0.000 0.293 166 T C -0.276 174.518 174.700 0.157 0.000 1.027 166 T CA -0.597 61.620 62.100 0.194 0.000 0.988 166 T CB 1.411 70.344 68.868 0.108 0.000 1.043 166 T HN 0.242 nan 8.240 nan 0.000 0.461 167 K N 2.107 122.545 120.400 0.063 0.000 2.382 167 K HA 0.195 4.515 4.320 0.000 0.000 0.275 167 K C -0.167 176.283 176.600 -0.250 0.000 1.009 167 K CA 0.182 56.271 56.287 -0.329 0.000 0.970 167 K CB 0.404 32.721 32.500 -0.305 0.000 0.934 167 K HN 0.593 nan 8.250 nan 0.000 0.479 168 E N 3.453 123.442 120.200 -0.352 0.000 2.409 168 E HA 0.297 4.647 4.350 0.000 0.000 0.259 168 E C 0.000 176.463 176.600 -0.229 0.000 0.932 168 E CA 0.015 56.284 56.400 -0.218 0.000 0.809 168 E CB 0.449 30.054 29.700 -0.159 0.000 1.341 168 E HN 0.860 nan 8.360 nan 0.000 0.405 169 G N 4.765 113.460 108.800 -0.174 0.000 2.611 169 G HA2 -0.403 3.557 3.960 0.000 0.000 0.301 169 G HA3 -0.403 3.557 3.960 0.000 0.000 0.301 169 G C 0.532 175.310 174.900 -0.204 0.000 1.233 169 G CA 0.557 45.568 45.100 -0.149 0.000 0.993 169 G HN 0.731 nan 8.290 nan 0.000 0.553 170 N N 1.229 119.823 118.700 -0.178 0.000 2.268 170 N HA 0.184 4.924 4.740 0.000 0.000 0.204 170 N C 0.647 175.997 175.510 -0.266 0.000 1.124 170 N CA 0.969 53.906 53.050 -0.188 0.000 0.838 170 N CB 0.460 38.890 38.487 -0.096 0.000 0.994 170 N HN 0.726 nan 8.380 nan 0.000 0.489 171 K N -0.835 119.346 120.400 -0.365 0.000 2.082 171 K HA 0.576 4.896 4.320 0.000 0.000 0.246 171 K C -1.014 175.071 176.600 -0.859 0.000 1.061 171 K CA -0.602 55.420 56.287 -0.442 0.000 0.952 171 K CB 1.008 33.360 32.500 -0.247 0.000 1.513 171 K HN -0.108 nan 8.250 nan 0.000 0.631 172 F N 0.605 120.217 119.950 -0.562 0.000 2.631 172 F HA 0.580 5.107 4.527 0.000 0.000 0.328 172 F C -0.302 174.986 175.800 -0.853 0.000 1.067 172 F CA -1.067 56.506 58.000 -0.712 0.000 0.969 172 F CB 1.794 40.314 39.000 -0.801 0.000 1.332 172 F HN 0.350 nan 8.300 nan 0.000 0.490 173 M N 1.187 120.661 119.600 -0.209 0.000 2.569 173 M HA 0.981 5.461 4.480 0.000 0.000 0.279 173 M C -1.774 174.683 176.300 0.263 0.000 1.253 173 M CA -0.684 54.644 55.300 0.047 0.000 0.867 173 M CB 2.670 35.286 32.600 0.026 0.000 1.727 173 M HN 0.695 nan 8.290 nan 0.000 0.467 174 A N 0.863 123.871 122.820 0.315 0.000 2.599 174 A HA 0.954 5.274 4.320 0.000 0.000 0.290 174 A C -1.246 176.409 177.584 0.119 0.000 1.101 174 A CA -0.160 52.015 52.037 0.229 0.000 0.674 174 A CB 1.620 20.773 19.000 0.256 0.000 1.277 174 A HN 1.379 nan 8.150 nan 0.000 0.419 175 S N -0.481 115.264 115.700 0.074 0.000 2.564 175 S HA 0.857 5.327 4.470 0.000 0.000 0.274 175 S C -0.718 173.825 174.600 -0.095 0.000 1.124 175 S CA -0.191 57.971 58.200 -0.063 0.000 0.869 175 S CB 1.643 64.811 63.200 -0.053 0.000 1.105 175 S HN 1.867 nan 8.310 nan 0.000 0.472 176 S N 0.784 116.328 115.700 -0.260 0.000 2.541 176 S HA 0.815 5.285 4.470 0.000 0.000 0.280 176 S C -1.922 172.558 174.600 -0.201 0.000 1.112 176 S CA -0.665 57.519 58.200 -0.027 0.000 0.925 176 S CB 0.496 63.812 63.200 0.193 0.000 1.067 176 S HN 0.570 nan 8.310 nan 0.000 0.479 177 F N 3.083 123.146 119.950 0.188 0.000 2.507 177 F HA 0.619 5.146 4.527 0.000 0.000 0.325 177 F C -0.468 175.054 175.800 -0.463 0.000 1.116 177 F CA -0.886 57.041 58.000 -0.121 0.000 0.930 177 F CB 1.815 40.701 39.000 -0.190 0.000 1.146 177 F HN 0.404 nan 8.300 nan 0.000 0.447 178 L N 4.170 124.924 121.223 -0.782 0.000 2.298 178 L HA 0.521 4.861 4.340 0.000 0.000 0.284 178 L C -1.125 175.339 176.870 -0.676 0.000 1.013 178 L CA -0.506 53.763 54.840 -0.951 0.000 0.824 178 L CB 0.359 41.385 42.059 -1.722 0.000 1.221 178 L HN 0.508 nan 8.230 nan 0.000 0.418 179 H N 5.540 124.445 119.070 -0.275 0.000 2.517 179 H HA 0.697 5.253 4.556 0.000 0.000 0.317 179 H C -0.634 174.590 175.328 -0.173 0.000 1.080 179 H CA -0.163 55.771 56.048 -0.190 0.000 1.301 179 H CB 0.988 30.678 29.762 -0.121 0.000 1.425 179 H HN 0.561 nan 8.280 nan 0.000 0.471 180 L N 1.245 122.425 121.223 -0.072 0.000 2.303 180 L HA 0.473 4.813 4.340 0.000 0.000 0.256 180 L C 0.310 177.184 176.870 0.007 0.000 1.034 180 L CA -1.264 53.551 54.840 -0.041 0.000 0.832 180 L CB 2.266 44.271 42.059 -0.090 0.000 1.403 180 L HN 0.631 nan 8.230 nan 0.000 0.419 181 T N -3.099 111.486 114.554 0.051 0.000 2.849 181 T HA 0.165 4.515 4.350 0.000 0.000 0.284 181 T C 0.988 175.754 174.700 0.109 0.000 1.004 181 T CA -0.442 61.697 62.100 0.066 0.000 1.021 181 T CB 1.324 70.238 68.868 0.076 0.000 1.013 181 T HN 0.543 nan 8.240 nan 0.000 0.527 182 S N 0.863 116.626 115.700 0.106 0.000 2.382 182 S HA -0.121 4.349 4.470 0.000 0.000 0.228 182 S C 1.614 176.342 174.600 0.213 0.000 1.027 182 S CA 1.216 59.517 58.200 0.169 0.000 0.991 182 S CB -0.514 62.761 63.200 0.124 0.000 0.823 182 S HN 0.778 nan 8.310 nan 0.000 0.469 183 D N 1.467 121.957 120.400 0.151 0.000 2.117 183 D HA -0.080 4.560 4.640 0.000 0.000 0.197 183 D C 2.195 178.608 176.300 0.187 0.000 0.987 183 D CA 0.955 55.037 54.000 0.136 0.000 0.829 183 D CB -0.345 40.510 40.800 0.093 0.000 0.961 183 D HN 0.479 nan 8.370 nan 0.000 0.460 184 Q N -0.423 119.514 119.800 0.228 0.000 2.084 184 Q HA -0.152 4.188 4.340 0.000 0.000 0.202 184 Q C 2.158 178.474 176.000 0.528 0.000 0.978 184 Q CA 0.944 56.964 55.803 0.362 0.000 0.844 184 Q CB -0.216 28.703 28.738 0.301 0.000 0.898 184 Q HN 0.520 nan 8.270 nan 0.000 0.426 185 W N 1.798 123.223 121.300 0.209 0.000 2.355 185 W HA -0.172 4.488 4.660 0.000 0.000 0.309 185 W C 1.451 178.158 176.519 0.313 0.000 1.206 185 W CA 1.154 58.625 57.345 0.210 0.000 1.284 185 W CB -0.096 29.368 29.460 0.008 0.000 1.145 185 W HN 0.052 nan 8.180 nan 0.000 0.502 186 R N 0.529 121.059 120.500 0.049 0.000 2.148 186 R HA -0.120 4.220 4.340 0.000 0.000 0.227 186 R C 2.445 178.694 176.300 -0.086 0.000 1.103 186 R CA 1.856 57.885 56.100 -0.118 0.000 0.983 186 R CB -0.493 29.827 30.300 0.033 0.000 0.874 186 R HN 0.189 nan 8.270 nan 0.000 0.451 187 S N -0.728 114.982 115.700 0.016 0.000 2.528 187 S HA 0.020 4.490 4.470 0.000 0.000 0.219 187 S C 0.235 174.694 174.600 -0.234 0.000 0.985 187 S CA -0.141 58.006 58.200 -0.089 0.000 0.914 187 S CB -0.045 63.099 63.200 -0.094 0.000 0.776 187 S HN 0.239 nan 8.310 nan 0.000 0.526 188 H N 1.321 120.323 119.070 -0.114 0.000 2.525 188 H HA 0.508 5.064 4.556 0.000 0.000 0.340 188 H C 0.861 176.008 175.328 -0.303 0.000 1.168 188 H CA -0.741 55.150 56.048 -0.261 0.000 1.247 188 H CB 0.659 30.086 29.762 -0.558 0.000 1.568 188 H HN 0.003 nan 8.280 nan 0.000 0.536 189 N N 0.165 118.769 118.700 -0.161 0.000 2.300 189 N HA -0.046 4.694 4.740 0.000 0.000 0.179 189 N C -0.184 175.223 175.510 -0.171 0.000 1.016 189 N CA 0.860 53.818 53.050 -0.153 0.000 0.876 189 N CB 0.311 38.730 38.487 -0.112 0.000 0.979 189 N HN 0.601 nan 8.380 nan 0.000 0.432 190 S N -1.024 114.517 115.700 -0.264 0.000 2.567 190 S HA 0.650 5.120 4.470 0.000 0.000 0.270 190 S C -1.378 172.952 174.600 -0.450 0.000 1.152 190 S CA -0.950 57.130 58.200 -0.200 0.000 0.835 190 S CB 1.119 64.275 63.200 -0.072 0.000 1.115 190 S HN -0.043 nan 8.310 nan 0.000 0.459 191 F N 0.308 120.333 119.950 0.126 0.000 2.577 191 F HA 0.771 5.298 4.527 0.000 0.000 0.318 191 F C 0.302 176.210 175.800 0.180 0.000 1.065 191 F CA -0.451 57.663 58.000 0.191 0.000 0.929 191 F CB 2.835 42.020 39.000 0.309 0.000 1.237 191 F HN 0.666 nan 8.300 nan 0.000 0.468 192 T N 0.897 115.655 114.554 0.340 0.000 2.928 192 T HA 0.269 4.619 4.350 0.000 0.000 0.296 192 T C -1.416 173.240 174.700 -0.074 0.000 1.000 192 T CA -0.519 61.645 62.100 0.107 0.000 0.989 192 T CB 1.366 70.254 68.868 0.033 0.000 1.005 192 T HN 0.763 nan 8.240 nan 0.000 0.442 193 c N 4.301 122.663 118.600 -0.396 0.000 2.347 193 c HA 0.656 5.226 4.570 0.000 0.000 0.353 193 c C -0.041 173.769 174.090 -0.466 0.000 1.273 193 c CA -0.203 55.605 56.329 -0.870 0.000 1.861 193 c CB -0.363 41.554 42.510 -0.987 0.000 2.420 193 c HN 0.936 nan 8.230 nan 0.000 0.542 194 Q N 4.733 124.273 119.800 -0.432 0.000 2.321 194 Q HA 0.678 5.018 4.340 0.000 0.000 0.270 194 Q C -1.863 173.992 176.000 -0.241 0.000 1.032 194 Q CA -0.445 55.206 55.803 -0.253 0.000 0.784 194 Q CB 1.922 30.564 28.738 -0.160 0.000 1.264 194 Q HN 0.675 nan 8.270 nan 0.000 0.448 195 V N 3.119 122.912 119.914 -0.201 0.000 2.531 195 V HA 0.410 4.530 4.120 0.000 0.000 0.301 195 V C -0.347 175.668 176.094 -0.131 0.000 1.034 195 V CA -0.598 61.586 62.300 -0.194 0.000 0.865 195 V CB 1.979 33.654 31.823 -0.248 0.000 0.995 195 V HN 0.825 nan 8.190 nan 0.000 0.424 196 T N 4.595 119.087 114.554 -0.104 0.000 2.799 196 T HA 0.443 4.793 4.350 0.000 0.000 0.286 196 T C -0.565 174.121 174.700 -0.023 0.000 0.973 196 T CA -0.137 61.928 62.100 -0.059 0.000 1.035 196 T CB 0.141 68.977 68.868 -0.055 0.000 0.932 196 T HN 0.768 nan 8.240 nan 0.000 0.469 197 H N 3.095 122.093 119.070 -0.120 0.000 3.181 197 H HA 0.122 4.678 4.556 0.000 0.000 0.331 197 H C -0.554 174.739 175.328 -0.058 0.000 0.988 197 H CA -0.395 55.584 56.048 -0.115 0.000 1.449 197 H CB 0.673 30.343 29.762 -0.153 0.000 1.749 197 H HN 0.686 nan 8.280 nan 0.000 0.501 198 E N 3.666 123.662 120.200 -0.340 0.000 2.360 198 E HA -0.215 4.135 4.350 0.000 0.000 0.238 198 E C 0.999 177.512 176.600 -0.144 0.000 1.186 198 E CA 1.226 57.453 56.400 -0.289 0.000 0.719 198 E CB -1.727 27.712 29.700 -0.435 0.000 1.236 198 E HN 1.159 nan 8.360 nan 0.000 0.386 199 G N -0.460 108.284 108.800 -0.093 0.000 2.225 199 G HA2 -0.284 3.676 3.960 0.000 0.000 0.254 199 G HA3 -0.284 3.676 3.960 0.000 0.000 0.254 199 G C 0.010 174.890 174.900 -0.035 0.000 0.988 199 G CA 0.473 45.540 45.100 -0.055 0.000 0.625 199 G HN 0.366 nan 8.290 nan 0.000 0.527 200 D N 0.460 120.846 120.400 -0.024 0.000 2.268 200 D HA 0.662 5.302 4.640 0.000 0.000 0.249 200 D C 0.040 176.335 176.300 -0.008 0.000 1.008 200 D CA 0.257 54.257 54.000 -0.000 0.000 0.939 200 D CB 1.432 42.253 40.800 0.035 0.000 1.170 200 D HN 0.074 nan 8.370 nan 0.000 0.468 201 T N 0.145 114.689 114.554 -0.017 0.000 2.881 201 T HA 0.471 4.821 4.350 0.000 0.000 0.290 201 T C -0.537 174.136 174.700 -0.044 0.000 1.000 201 T CA -0.607 61.471 62.100 -0.037 0.000 0.978 201 T CB 1.642 70.487 68.868 -0.040 0.000 0.997 201 T HN 0.009 nan 8.240 nan 0.000 0.443 202 V N 3.272 123.144 119.914 -0.070 0.000 2.487 202 V HA 0.478 4.598 4.120 0.000 0.000 0.298 202 V C -0.333 175.696 176.094 -0.108 0.000 1.028 202 V CA -0.768 61.484 62.300 -0.080 0.000 0.860 202 V CB 1.849 33.620 31.823 -0.086 0.000 0.991 202 V HN 0.857 nan 8.190 nan 0.000 0.427 203 E N 3.084 123.228 120.200 -0.094 0.000 2.227 203 E HA 0.706 5.056 4.350 0.000 0.000 0.268 203 E C -1.014 175.528 176.600 -0.097 0.000 0.907 203 E CA -1.019 55.316 56.400 -0.109 0.000 0.786 203 E CB 2.754 32.405 29.700 -0.082 0.000 1.191 203 E HN 0.512 nan 8.360 nan 0.000 0.411 204 K N 0.924 121.253 120.400 -0.118 0.000 2.535 204 K HA 0.428 4.748 4.320 0.000 0.000 0.250 204 K C -1.527 175.039 176.600 -0.058 0.000 0.948 204 K CA -0.342 55.892 56.287 -0.088 0.000 0.796 204 K CB 1.795 34.228 32.500 -0.112 0.000 1.216 204 K HN 0.382 nan 8.250 nan 0.000 0.432 205 S N 2.777 118.473 115.700 -0.006 0.000 2.648 205 S HA 0.799 5.269 4.470 0.000 0.000 0.305 205 S C -1.405 173.255 174.600 0.100 0.000 1.094 205 S CA -0.788 57.446 58.200 0.057 0.000 0.983 205 S CB 0.822 64.047 63.200 0.042 0.000 1.101 205 S HN 0.540 nan 8.310 nan 0.000 0.514 206 L N -0.799 120.540 121.223 0.194 0.000 2.469 206 L HA 0.930 5.270 4.340 0.000 0.000 0.256 206 L C -0.521 176.505 176.870 0.260 0.000 1.006 206 L CA -0.741 54.235 54.840 0.227 0.000 0.832 206 L CB 1.285 43.515 42.059 0.284 0.000 1.421 206 L HN 0.535 nan 8.230 nan 0.000 0.410 207 S N -0.534 115.282 115.700 0.194 0.000 2.526 207 S HA 0.810 5.280 4.470 0.000 0.000 0.293 207 S C -2.162 172.427 174.600 -0.018 0.000 1.092 207 S CA -1.043 57.189 58.200 0.053 0.000 0.980 207 S CB 1.676 64.879 63.200 0.006 0.000 1.048 207 S HN 0.676 nan 8.310 nan 0.000 0.483 208 P HA 0.186 nan 4.420 nan 0.000 0.230 208 P C 0.159 177.383 177.300 -0.127 0.000 1.158 208 P CA 0.401 63.198 63.100 -0.504 0.000 0.769 208 P CB -0.053 31.026 31.700 -1.036 0.000 0.807 209 A N -0.090 122.679 122.820 -0.085 0.000 2.280 209 A HA 0.506 4.826 4.320 0.000 0.000 0.268 209 A C 0.435 178.029 177.584 0.017 0.000 1.111 209 A CA 0.222 52.239 52.037 -0.034 0.000 0.814 209 A CB -0.102 18.872 19.000 -0.043 0.000 1.093 209 A HN 0.155 nan 8.150 nan 0.000 0.498 210 E N 0.000 120.208 120.200 0.014 0.000 2.725 210 E HA 0.000 4.350 4.350 0.000 0.000 0.291 210 E CA 0.000 56.415 56.400 0.025 0.000 0.976 210 E CB 0.000 29.721 29.700 0.035 0.000 0.812 210 E HN 0.000 nan 8.360 nan 0.000 0.440