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 2oh7_1_A DATA FIRST_RESID 2 DATA SEQUENCE ADVAGTSNRD FRGREQRLFN SEQYNYNSSL NGEVSVWVYA YYSDGSVLVI DATA SEQUENCE NKNSQYKVGI SETFKALKEY RKGQHNDSYD EYEVNQSIYY PNGGDARKFH DATA SEQUENCE SNAKPRAIQI IFSPSVNVRT IKMAKGNAVS VPDEYLQRSH PWEATGIKYR DATA SEQUENCE KIKRDGEIVG YSHYFELPHE YNSISLAVSG VHKNPSSYNV GSAHNVMDVF DATA SEQUENCE QSCDLALRFC NRYWAELELV NHYISPNAYP YLDINNHSYG VALSNRQ 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 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.589 177.584 0.008 0.000 1.274 2 A CA 0.000 52.051 52.037 0.024 0.000 0.836 2 A CB 0.000 19.019 19.000 0.032 0.000 0.831 3 D N 0.804 121.204 120.400 -0.000 0.000 2.506 3 D HA 0.304 4.945 4.640 0.001 0.000 0.234 3 D C 0.621 176.906 176.300 -0.025 0.000 1.143 3 D CA 0.485 54.471 54.000 -0.023 0.000 0.871 3 D CB 0.697 41.465 40.800 -0.053 0.000 1.190 3 D HN 0.372 nan 8.370 nan 0.000 0.459 4 V N 1.819 121.718 119.914 -0.025 0.000 2.673 4 V HA 0.173 4.294 4.120 0.001 0.000 0.303 4 V C 0.859 176.932 176.094 -0.036 0.000 1.046 4 V CA -0.569 61.717 62.300 -0.024 0.000 1.126 4 V CB 0.706 32.517 31.823 -0.021 0.000 0.934 4 V HN 0.696 nan 8.190 nan 0.000 0.487 5 A N 4.318 127.120 122.820 -0.030 0.000 2.567 5 A HA 0.456 4.776 4.320 0.001 0.000 0.240 5 A C 1.494 179.057 177.584 -0.036 0.000 1.053 5 A CA 0.534 52.551 52.037 -0.034 0.000 0.755 5 A CB -0.645 18.342 19.000 -0.023 0.000 0.978 5 A HN 2.315 nan 8.150 nan 0.000 0.507 6 G N 1.638 110.410 108.800 -0.046 0.000 2.147 6 G HA2 -0.184 3.776 3.960 0.001 0.000 0.244 6 G HA3 -0.184 3.776 3.960 0.001 0.000 0.244 6 G C 0.616 175.492 174.900 -0.040 0.000 1.005 6 G CA 1.286 46.361 45.100 -0.040 0.000 0.713 6 G HN 2.222 nan 8.290 nan 0.000 0.515 7 T N -3.586 110.939 114.554 -0.049 0.000 3.016 7 T HA 0.610 4.960 4.350 0.001 0.000 0.271 7 T C 0.740 175.408 174.700 -0.053 0.000 0.968 7 T CA 1.285 63.359 62.100 -0.044 0.000 0.891 7 T CB 0.574 69.421 68.868 -0.035 0.000 1.149 7 T HN 1.783 nan 8.240 nan 0.000 0.524 8 S N 1.275 116.930 115.700 -0.076 0.000 2.638 8 S HA 0.427 4.898 4.470 0.001 0.000 0.274 8 S C 0.324 174.849 174.600 -0.125 0.000 1.157 8 S CA -0.369 57.777 58.200 -0.090 0.000 0.826 8 S CB 1.177 64.320 63.200 -0.095 0.000 1.139 8 S HN 0.155 nan 8.310 nan 0.000 0.474 9 N N 0.656 119.286 118.700 -0.118 0.000 2.585 9 N HA -0.086 4.655 4.740 0.001 0.000 0.188 9 N C 0.800 176.128 175.510 -0.305 0.000 1.102 9 N CA 0.507 53.472 53.050 -0.142 0.000 0.920 9 N CB -0.305 38.138 38.487 -0.074 0.000 0.963 9 N HN 0.475 nan 8.380 nan 0.000 0.447 10 R N 0.011 120.272 120.500 -0.399 0.000 2.466 10 R HA 0.106 4.446 4.340 0.001 0.000 0.279 10 R C -0.428 175.355 176.300 -0.861 0.000 0.976 10 R CA -0.153 55.446 56.100 -0.835 0.000 1.081 10 R CB -0.436 29.610 30.300 -0.424 0.000 1.215 10 R HN 0.258 nan 8.270 nan 0.000 0.546 11 D N 0.722 120.820 120.400 -0.504 0.000 2.455 11 D HA -0.002 4.639 4.640 0.001 0.000 0.234 11 D C 0.423 176.554 176.300 -0.283 0.000 1.224 11 D CA -0.171 53.647 54.000 -0.303 0.000 0.999 11 D CB -0.062 40.647 40.800 -0.153 0.000 1.072 11 D HN -0.026 nan 8.370 nan 0.000 0.514 12 F N 1.548 121.498 119.950 0.001 0.000 2.325 12 F HA 0.057 4.584 4.527 0.000 0.000 0.299 12 F C 2.509 178.309 175.800 0.000 0.000 1.090 12 F CA 0.270 58.272 58.000 0.003 0.000 1.392 12 F CB -0.287 38.714 39.000 0.002 0.000 1.053 12 F HN 0.290 nan 8.300 nan 0.000 0.521 13 R N 0.558 121.141 120.500 0.139 0.000 2.091 13 R HA -0.121 4.219 4.340 0.001 0.000 0.238 13 R C 2.480 178.805 176.300 0.042 0.000 1.136 13 R CA 1.536 57.677 56.100 0.068 0.000 0.959 13 R CB -0.852 29.469 30.300 0.035 0.000 0.856 13 R HN 0.367 nan 8.270 nan 0.000 0.437 14 G N 0.217 109.030 108.800 0.021 0.000 2.402 14 G HA2 -0.236 3.725 3.960 0.001 0.000 0.216 14 G HA3 -0.236 3.725 3.960 0.001 0.000 0.216 14 G C 1.392 176.314 174.900 0.036 0.000 1.162 14 G CA 0.476 45.584 45.100 0.013 0.000 0.777 14 G HN 0.303 nan 8.290 nan 0.000 0.539 15 R N 0.212 120.742 120.500 0.050 0.000 2.096 15 R HA -0.003 4.338 4.340 0.001 0.000 0.235 15 R C 2.504 178.866 176.300 0.104 0.000 1.127 15 R CA 1.198 57.346 56.100 0.081 0.000 0.968 15 R CB -0.135 30.238 30.300 0.121 0.000 0.861 15 R HN 0.295 nan 8.270 nan 0.000 0.440 16 E N 0.576 120.845 120.200 0.114 0.000 2.072 16 E HA -0.221 4.129 4.350 0.001 0.000 0.191 16 E C 1.968 178.641 176.600 0.122 0.000 0.985 16 E CA 1.023 57.489 56.400 0.111 0.000 0.801 16 E CB -0.042 29.709 29.700 0.085 0.000 0.750 16 E HN 0.219 nan 8.360 nan 0.000 0.452 17 Q N 1.579 121.430 119.800 0.084 0.000 2.030 17 Q HA -0.175 4.165 4.340 0.001 0.000 0.204 17 Q C 2.168 178.259 176.000 0.152 0.000 0.986 17 Q CA 1.931 57.792 55.803 0.096 0.000 0.843 17 Q CB -0.260 28.507 28.738 0.047 0.000 0.904 17 Q HN 0.104 nan 8.270 nan 0.000 0.420 18 R N -0.568 119.995 120.500 0.104 0.000 2.091 18 R HA -0.110 4.230 4.340 0.001 0.000 0.238 18 R C 2.279 178.644 176.300 0.108 0.000 1.136 18 R CA 1.524 57.679 56.100 0.091 0.000 0.959 18 R CB -0.312 30.023 30.300 0.058 0.000 0.856 18 R HN 0.393 nan 8.270 nan 0.000 0.437 19 L N -0.338 120.958 121.223 0.122 0.000 2.093 19 L HA -0.165 4.176 4.340 0.001 0.000 0.208 19 L C 2.295 179.251 176.870 0.142 0.000 1.085 19 L CA 0.989 55.900 54.840 0.118 0.000 0.755 19 L CB -0.486 41.642 42.059 0.113 0.000 0.904 19 L HN 0.210 nan 8.230 nan 0.000 0.435 20 F N 1.583 121.556 119.950 0.038 0.000 2.075 20 F HA -0.240 4.287 4.527 0.001 0.000 0.297 20 F C 2.429 178.258 175.800 0.047 0.000 1.113 20 F CA 1.748 59.769 58.000 0.034 0.000 1.218 20 F CB -0.274 38.741 39.000 0.024 0.000 0.984 20 F HN 0.114 nan 8.300 nan 0.000 0.472 21 N N 0.240 119.019 118.700 0.132 0.000 2.069 21 N HA -0.170 4.570 4.740 0.001 0.000 0.191 21 N C 2.015 177.542 175.510 0.029 0.000 1.031 21 N CA 1.747 54.822 53.050 0.042 0.000 0.852 21 N CB -0.872 37.678 38.487 0.105 0.000 1.018 21 N HN 0.269 nan 8.380 nan 0.000 0.423 22 S N 1.093 116.827 115.700 0.057 0.000 2.383 22 S HA -0.070 4.401 4.470 0.001 0.000 0.227 22 S C 1.774 176.432 174.600 0.097 0.000 1.026 22 S CA 0.803 59.056 58.200 0.088 0.000 0.981 22 S CB -0.148 63.097 63.200 0.074 0.000 0.818 22 S HN 0.413 nan 8.310 nan 0.000 0.472 23 E N 1.288 121.508 120.200 0.033 0.000 2.085 23 E HA -0.197 4.153 4.350 0.001 0.000 0.194 23 E C 2.341 178.946 176.600 0.008 0.000 0.994 23 E CA 1.192 57.599 56.400 0.013 0.000 0.801 23 E CB -0.152 29.520 29.700 -0.046 0.000 0.743 23 E HN 0.581 nan 8.360 nan 0.000 0.453 24 Q N -0.474 119.277 119.800 -0.082 0.000 2.119 24 Q HA -0.192 4.148 4.340 0.001 0.000 0.201 24 Q C 1.925 177.976 176.000 0.085 0.000 0.972 24 Q CA 1.191 56.967 55.803 -0.045 0.000 0.847 24 Q CB -0.235 28.410 28.738 -0.155 0.000 0.903 24 Q HN 0.342 nan 8.270 nan 0.000 0.433 25 Y N 2.147 122.451 120.300 0.006 0.000 2.097 25 Y HA -0.227 4.324 4.550 0.001 0.000 0.282 25 Y C 1.886 177.818 175.900 0.053 0.000 1.152 25 Y CA 1.612 59.732 58.100 0.033 0.000 1.136 25 Y CB -0.134 38.341 38.460 0.024 0.000 0.975 25 Y HN 0.117 nan 8.280 nan 0.000 0.498 26 N N -1.357 117.407 118.700 0.106 0.000 2.300 26 N HA -0.196 4.544 4.740 0.001 0.000 0.179 26 N C 1.737 177.260 175.510 0.023 0.000 1.016 26 N CA 1.121 54.194 53.050 0.038 0.000 0.876 26 N CB -0.642 37.911 38.487 0.109 0.000 0.979 26 N HN 0.415 nan 8.380 nan 0.000 0.432 27 Y N 2.694 122.970 120.300 -0.040 0.000 2.128 27 Y HA -0.234 4.317 4.550 0.001 0.000 0.284 27 Y C 2.358 178.236 175.900 -0.037 0.000 1.154 27 Y CA 1.592 59.668 58.100 -0.040 0.000 1.149 27 Y CB -0.516 37.915 38.460 -0.047 0.000 0.976 27 Y HN 0.003 nan 8.280 nan 0.000 0.505 28 N N -0.271 118.445 118.700 0.027 0.000 2.069 28 N HA -0.212 4.528 4.740 0.001 0.000 0.196 28 N C 1.746 177.217 175.510 -0.066 0.000 1.024 28 N CA 2.055 55.080 53.050 -0.042 0.000 0.869 28 N CB -0.563 37.878 38.487 -0.077 0.000 1.035 28 N HN 0.307 nan 8.380 nan 0.000 0.434 29 S N -0.669 114.947 115.700 -0.140 0.000 2.593 29 S HA 0.089 4.560 4.470 0.001 0.000 0.217 29 S C 0.543 175.194 174.600 0.084 0.000 0.966 29 S CA -0.017 58.124 58.200 -0.099 0.000 0.914 29 S CB -0.073 62.989 63.200 -0.230 0.000 0.776 29 S HN 0.568 nan 8.310 nan 0.000 0.523 30 S N 0.727 116.392 115.700 -0.057 0.000 2.624 30 S HA 0.340 4.810 4.470 0.001 0.000 0.263 30 S C 0.999 175.423 174.600 -0.294 0.000 1.287 30 S CA -0.617 57.497 58.200 -0.144 0.000 0.990 30 S CB 0.304 63.344 63.200 -0.266 0.000 0.950 30 S HN 0.283 nan 8.310 nan 0.000 0.561 31 L N 0.841 121.872 121.223 -0.320 0.000 2.465 31 L HA 0.010 4.350 4.340 0.001 0.000 0.224 31 L C 1.733 178.323 176.870 -0.467 0.000 1.145 31 L CA 0.653 55.230 54.840 -0.438 0.000 0.834 31 L CB -0.903 41.051 42.059 -0.176 0.000 0.944 31 L HN 0.707 nan 8.230 nan 0.000 0.451 32 N N -0.309 118.126 118.700 -0.443 0.000 2.457 32 N HA -0.018 4.723 4.740 0.001 0.000 0.180 32 N C 0.978 176.170 175.510 -0.530 0.000 1.050 32 N CA 0.450 53.234 53.050 -0.443 0.000 0.906 32 N CB 0.152 38.387 38.487 -0.420 0.000 0.968 32 N HN 0.271 nan 8.380 nan 0.000 0.445 33 G N -0.171 108.288 108.800 -0.569 0.000 2.522 33 G HA2 0.234 4.194 3.960 0.001 0.000 0.304 33 G HA3 0.234 4.194 3.960 0.001 0.000 0.304 33 G C -0.298 174.525 174.900 -0.129 0.000 1.210 33 G CA -0.532 44.364 45.100 -0.340 0.000 0.960 33 G HN -0.027 nan 8.290 nan 0.000 0.497 34 E N -1.127 119.066 120.200 -0.012 0.000 2.373 34 E HA 0.297 4.647 4.350 0.001 0.000 0.263 34 E C -0.666 175.987 176.600 0.088 0.000 1.073 34 E CA -0.291 56.116 56.400 0.012 0.000 0.894 34 E CB 2.263 31.970 29.700 0.012 0.000 1.008 34 E HN 0.157 nan 8.360 nan 0.000 0.420 35 V N 1.304 121.254 119.914 0.060 0.000 2.656 35 V HA 0.420 4.540 4.120 0.001 0.000 0.307 35 V C -1.038 175.045 176.094 -0.018 0.000 1.051 35 V CA -0.261 62.062 62.300 0.038 0.000 0.893 35 V CB 2.093 33.953 31.823 0.061 0.000 0.999 35 V HN 0.627 nan 8.190 nan 0.000 0.426 36 S N 4.186 119.863 115.700 -0.039 0.000 2.536 36 S HA 0.773 5.243 4.470 0.001 0.000 0.287 36 S C -1.087 173.317 174.600 -0.328 0.000 1.101 36 S CA -0.481 57.529 58.200 -0.317 0.000 0.950 36 S CB 1.899 64.745 63.200 -0.590 0.000 1.056 36 S HN 0.962 nan 8.310 nan 0.000 0.481 37 V N 3.286 122.848 119.914 -0.585 0.000 2.823 37 V HA 0.727 4.848 4.120 0.001 0.000 0.312 37 V C -1.830 173.886 176.094 -0.631 0.000 1.072 37 V CA -0.567 61.376 62.300 -0.595 0.000 0.937 37 V CB 1.569 33.043 31.823 -0.582 0.000 1.013 37 V HN 0.924 nan 8.190 nan 0.000 0.430 38 W N 4.521 125.648 121.300 -0.289 0.000 2.883 38 W HA 0.666 5.326 4.660 0.001 0.000 0.335 38 W C -1.242 175.104 176.519 -0.289 0.000 1.083 38 W CA -0.721 56.450 57.345 -0.291 0.000 1.233 38 W CB 2.237 31.528 29.460 -0.282 0.000 1.412 38 W HN 0.384 nan 8.180 nan 0.000 0.490 39 V N 3.394 123.229 119.914 -0.132 0.000 2.417 39 V HA 0.319 4.439 4.120 0.001 0.000 0.291 39 V C -1.060 174.873 176.094 -0.269 0.000 1.024 39 V CA -0.739 61.504 62.300 -0.096 0.000 0.861 39 V CB 1.259 33.055 31.823 -0.045 0.000 0.985 39 V HN 0.304 nan 8.190 nan 0.000 0.436 40 Y N 2.911 123.229 120.300 0.029 0.000 2.342 40 Y HA 0.680 5.230 4.550 0.001 0.000 0.338 40 Y C 0.527 176.261 175.900 -0.277 0.000 0.965 40 Y CA -0.574 57.432 58.100 -0.156 0.000 1.159 40 Y CB 1.655 40.019 38.460 -0.160 0.000 1.157 40 Y HN 0.677 nan 8.280 nan 0.000 0.486 41 A N 4.383 127.047 122.820 -0.261 0.000 2.252 41 A HA 0.561 4.882 4.320 0.001 0.000 0.309 41 A C -1.447 175.703 177.584 -0.723 0.000 1.285 41 A CA -0.514 51.286 52.037 -0.395 0.000 0.900 41 A CB -0.247 18.526 19.000 -0.379 0.000 1.157 41 A HN 0.727 nan 8.150 nan 0.000 0.536 42 Y N 1.846 121.921 120.300 -0.375 0.000 2.327 42 Y HA 0.455 5.006 4.550 0.000 0.000 0.336 42 Y C -0.334 175.338 175.900 -0.380 0.000 1.035 42 Y CA 0.217 58.146 58.100 -0.285 0.000 1.165 42 Y CB 0.795 39.221 38.460 -0.057 0.000 1.181 42 Y HN 0.639 nan 8.280 nan 0.000 0.494 43 Y N -0.390 120.011 120.300 0.170 0.000 2.496 43 Y HA 0.196 4.747 4.550 0.001 0.000 0.331 43 Y C 1.441 177.411 175.900 0.118 0.000 1.140 43 Y CA -0.994 57.174 58.100 0.114 0.000 1.166 43 Y CB 1.463 39.960 38.460 0.063 0.000 1.249 43 Y HN 0.631 nan 8.280 nan 0.000 0.479 44 S N -0.805 115.051 115.700 0.261 0.000 2.469 44 S HA -0.193 4.277 4.470 0.001 0.000 0.238 44 S C 0.918 175.599 174.600 0.134 0.000 0.998 44 S CA 1.420 59.720 58.200 0.168 0.000 0.957 44 S CB -0.524 62.770 63.200 0.156 0.000 0.764 44 S HN 0.812 nan 8.310 nan 0.000 0.514 45 D N 0.209 120.695 120.400 0.144 0.000 2.336 45 D HA 0.269 4.910 4.640 0.001 0.000 0.229 45 D C 1.420 177.778 176.300 0.096 0.000 1.061 45 D CA 0.563 54.613 54.000 0.083 0.000 0.875 45 D CB -0.596 40.223 40.800 0.031 0.000 0.904 45 D HN 0.559 nan 8.370 nan 0.000 0.525 46 G N 0.039 108.926 108.800 0.145 0.000 2.217 46 G HA2 -0.306 3.654 3.960 0.001 0.000 0.246 46 G HA3 -0.306 3.654 3.960 0.001 0.000 0.246 46 G C 0.511 175.532 174.900 0.203 0.000 0.990 46 G CA 0.433 45.626 45.100 0.154 0.000 0.627 46 G HN 0.867 nan 8.290 nan 0.000 0.522 47 S N -0.740 115.100 115.700 0.233 0.000 2.600 47 S HA 0.682 5.153 4.470 0.001 0.000 0.265 47 S C -0.103 174.668 174.600 0.284 0.000 1.325 47 S CA 0.172 58.547 58.200 0.291 0.000 1.002 47 S CB 2.310 65.684 63.200 0.291 0.000 0.921 47 S HN 1.301 nan 8.310 nan 0.000 0.554 48 V N 2.005 122.057 119.914 0.230 0.000 2.610 48 V HA 0.367 4.487 4.120 0.001 0.000 0.298 48 V C -0.716 175.441 176.094 0.104 0.000 1.067 48 V CA -0.722 61.580 62.300 0.003 0.000 0.894 48 V CB 1.267 33.031 31.823 -0.098 0.000 1.015 48 V HN 0.927 nan 8.190 nan 0.000 0.432 49 L N 5.786 127.041 121.223 0.054 0.000 2.319 49 L HA 0.676 5.016 4.340 0.001 0.000 0.280 49 L C -0.204 176.635 176.870 -0.052 0.000 1.099 49 L CA 0.345 55.223 54.840 0.064 0.000 0.828 49 L CB 1.431 43.584 42.059 0.155 0.000 1.150 49 L HN 0.576 nan 8.230 nan 0.000 0.442 50 V N 7.240 127.115 119.914 -0.065 0.000 2.483 50 V HA 0.580 4.701 4.120 0.001 0.000 0.295 50 V C -0.305 175.689 176.094 -0.168 0.000 1.035 50 V CA -0.492 61.688 62.300 -0.199 0.000 0.896 50 V CB 1.585 33.263 31.823 -0.241 0.000 0.986 50 V HN 0.704 nan 8.190 nan 0.000 0.447 51 I N 6.058 126.524 120.570 -0.174 0.000 2.436 51 I HA 0.487 4.658 4.170 0.001 0.000 0.289 51 I C -0.675 175.380 176.117 -0.103 0.000 1.010 51 I CA -0.568 60.664 61.300 -0.113 0.000 1.098 51 I CB 1.884 39.820 38.000 -0.106 0.000 1.266 51 I HN 0.650 nan 8.210 nan 0.000 0.434 52 N N 6.111 124.786 118.700 -0.040 0.000 2.314 52 N HA 0.429 5.170 4.740 0.001 0.000 0.294 52 N C -1.391 173.984 175.510 -0.225 0.000 1.029 52 N CA -0.565 52.335 53.050 -0.252 0.000 0.845 52 N CB 2.074 40.527 38.487 -0.056 0.000 1.321 52 N HN 0.518 nan 8.380 nan 0.000 0.481 53 K N 2.262 122.449 120.400 -0.355 0.000 2.378 53 K HA 0.475 4.795 4.320 0.001 0.000 0.252 53 K C -1.432 174.994 176.600 -0.291 0.000 0.931 53 K CA -0.756 55.394 56.287 -0.228 0.000 0.794 53 K CB 0.892 33.309 32.500 -0.138 0.000 1.181 53 K HN 0.597 nan 8.250 nan 0.000 0.425 54 N N 1.349 119.936 118.700 -0.188 0.000 2.354 54 N HA 0.327 5.067 4.740 0.001 0.000 0.287 54 N C -1.460 174.000 175.510 -0.085 0.000 1.016 54 N CA -0.421 52.530 53.050 -0.164 0.000 0.871 54 N CB 2.043 40.450 38.487 -0.133 0.000 1.299 54 N HN 0.512 nan 8.380 nan 0.000 0.482 55 S N 0.701 116.358 115.700 -0.072 0.000 2.587 55 S HA 0.225 4.695 4.470 0.001 0.000 0.269 55 S C -1.553 173.000 174.600 -0.077 0.000 1.154 55 S CA -0.663 57.504 58.200 -0.055 0.000 0.824 55 S CB 1.488 64.671 63.200 -0.028 0.000 1.118 55 S HN 0.535 nan 8.310 nan 0.000 0.462 56 Q N 0.831 120.541 119.800 -0.150 0.000 2.306 56 Q HA 0.437 4.777 4.340 0.001 0.000 0.241 56 Q C -0.160 175.682 176.000 -0.263 0.000 0.948 56 Q CA 0.110 55.687 55.803 -0.376 0.000 0.886 56 Q CB 0.286 28.605 28.738 -0.698 0.000 1.227 56 Q HN 0.811 nan 8.270 nan 0.000 0.457 57 Y N -0.639 119.619 120.300 -0.071 0.000 2.818 57 Y HA -0.446 4.105 4.550 0.001 0.000 0.487 57 Y C -0.354 175.546 175.900 -0.000 0.000 1.146 57 Y CA 1.943 60.005 58.100 -0.063 0.000 2.839 57 Y CB -1.604 36.806 38.460 -0.083 0.000 0.893 57 Y HN 0.695 nan 8.280 nan 0.000 0.545 58 K N -0.720 119.762 120.400 0.137 0.000 2.568 58 K HA 0.825 5.145 4.320 0.001 0.000 0.273 58 K C -1.757 174.871 176.600 0.047 0.000 0.951 58 K CA -0.517 55.809 56.287 0.064 0.000 0.854 58 K CB 3.155 35.666 32.500 0.018 0.000 1.424 58 K HN 0.199 nan 8.250 nan 0.000 0.427 59 V N 0.123 120.067 119.914 0.051 0.000 3.012 59 V HA 0.941 5.061 4.120 0.001 0.000 0.307 59 V C -1.111 175.027 176.094 0.073 0.000 1.166 59 V CA 0.271 62.596 62.300 0.043 0.000 0.974 59 V CB 2.089 33.924 31.823 0.021 0.000 1.040 59 V HN 1.169 nan 8.190 nan 0.000 0.428 60 G N 4.153 112.973 108.800 0.032 0.000 2.660 60 G HA2 0.725 4.685 3.960 0.001 0.000 0.290 60 G HA3 0.725 4.685 3.960 0.001 0.000 0.290 60 G C -2.084 172.817 174.900 0.000 0.000 1.432 60 G CA -0.589 44.536 45.100 0.043 0.000 0.807 60 G HN 0.757 nan 8.290 nan 0.000 0.485 61 I N 0.506 121.081 120.570 0.008 0.000 2.533 61 I HA 0.569 4.739 4.170 0.001 0.000 0.290 61 I C -0.346 175.788 176.117 0.028 0.000 1.056 61 I CA -0.773 60.524 61.300 -0.006 0.000 1.057 61 I CB 2.436 40.413 38.000 -0.037 0.000 1.240 61 I HN 0.432 nan 8.210 nan 0.000 0.423 62 S N 5.132 120.847 115.700 0.025 0.000 2.557 62 S HA 0.610 5.081 4.470 0.001 0.000 0.291 62 S C -1.190 173.429 174.600 0.031 0.000 1.116 62 S CA -0.510 57.714 58.200 0.041 0.000 0.992 62 S CB 1.116 64.341 63.200 0.042 0.000 1.028 62 S HN 0.514 nan 8.310 nan 0.000 0.484 63 E N 2.057 122.284 120.200 0.045 0.000 2.331 63 E HA 0.324 4.674 4.350 0.001 0.000 0.275 63 E C -0.381 176.257 176.600 0.063 0.000 0.895 63 E CA -0.607 55.816 56.400 0.038 0.000 0.753 63 E CB 1.839 31.553 29.700 0.023 0.000 1.216 63 E HN 0.757 nan 8.360 nan 0.000 0.434 64 T N -1.271 113.320 114.554 0.061 0.000 2.828 64 T HA 0.164 4.514 4.350 0.001 0.000 0.290 64 T C 1.229 176.013 174.700 0.140 0.000 1.019 64 T CA -0.560 61.602 62.100 0.103 0.000 1.031 64 T CB 0.401 69.324 68.868 0.091 0.000 1.001 64 T HN 0.441 nan 8.240 nan 0.000 0.531 65 F N 1.338 121.344 119.950 0.094 0.000 2.087 65 F HA -0.110 4.417 4.527 0.000 0.000 0.299 65 F C 2.502 178.372 175.800 0.117 0.000 1.100 65 F CA 2.160 60.236 58.000 0.126 0.000 1.226 65 F CB -0.302 38.812 39.000 0.191 0.000 0.983 65 F HN 0.718 nan 8.300 nan 0.000 0.479 66 K N 0.270 120.700 120.400 0.050 0.000 2.032 66 K HA -0.190 4.130 4.320 0.001 0.000 0.209 66 K C 2.199 178.733 176.600 -0.110 0.000 1.048 66 K CA 1.351 57.603 56.287 -0.059 0.000 0.927 66 K CB -0.551 32.030 32.500 0.135 0.000 0.712 66 K HN 0.378 nan 8.250 nan 0.000 0.441 67 A N 0.901 123.693 122.820 -0.046 0.000 2.067 67 A HA -0.066 4.254 4.320 0.001 0.000 0.219 67 A C 1.935 179.493 177.584 -0.043 0.000 1.158 67 A CA 0.976 52.986 52.037 -0.045 0.000 0.661 67 A CB -0.325 18.661 19.000 -0.022 0.000 0.801 67 A HN 0.319 nan 8.150 nan 0.000 0.452 68 L N -0.956 120.226 121.223 -0.068 0.000 2.492 68 L HA 0.029 4.369 4.340 0.001 0.000 0.223 68 L C 0.545 177.434 176.870 0.032 0.000 1.132 68 L CA 0.249 55.074 54.840 -0.025 0.000 0.850 68 L CB -0.161 41.873 42.059 -0.041 0.000 0.966 68 L HN 0.212 nan 8.230 nan 0.000 0.454 69 K N 1.111 121.447 120.400 -0.106 0.000 2.237 69 K HA 0.072 4.392 4.320 0.001 0.000 0.270 69 K C 0.264 176.791 176.600 -0.121 0.000 1.015 69 K CA -0.267 55.961 56.287 -0.099 0.000 0.949 69 K CB 0.716 33.075 32.500 -0.235 0.000 0.976 69 K HN -0.041 nan 8.250 nan 0.000 0.472 70 E N 2.314 122.212 120.200 -0.503 0.000 2.480 70 E HA -0.145 4.206 4.350 0.001 0.000 0.258 70 E C -1.471 174.957 176.600 -0.285 0.000 0.984 70 E CA 0.325 56.194 56.400 -0.885 0.000 0.930 70 E CB 0.350 29.306 29.700 -1.241 0.000 0.936 70 E HN 0.381 nan 8.360 nan 0.000 0.466 71 Y N 4.512 124.641 120.300 -0.285 0.000 2.326 71 Y HA 0.326 4.876 4.550 0.001 0.000 0.329 71 Y C -0.994 174.831 175.900 -0.125 0.000 0.973 71 Y CA -0.933 57.069 58.100 -0.163 0.000 1.162 71 Y CB 0.990 39.384 38.460 -0.110 0.000 1.147 71 Y HN 0.430 nan 8.280 nan 0.000 0.456 72 R N 5.804 125.884 120.500 -0.701 0.000 2.230 72 R HA 0.276 4.616 4.340 0.001 0.000 0.337 72 R C -0.535 175.388 176.300 -0.628 0.000 1.063 72 R CA -0.736 55.080 56.100 -0.474 0.000 0.935 72 R CB 0.823 30.937 30.300 -0.311 0.000 1.121 72 R HN 0.602 nan 8.270 nan 0.000 0.486 73 K N 0.998 121.189 120.400 -0.349 0.000 2.472 73 K HA -0.008 4.312 4.320 0.001 0.000 0.280 73 K C 1.058 177.578 176.600 -0.132 0.000 1.028 73 K CA 1.049 57.243 56.287 -0.155 0.000 1.045 73 K CB 0.497 33.003 32.500 0.010 0.000 0.902 73 K HN 0.911 nan 8.250 nan 0.000 0.478 74 G N 2.090 110.820 108.800 -0.117 0.000 2.179 74 G HA2 -0.290 3.671 3.960 0.001 0.000 0.260 74 G HA3 -0.290 3.671 3.960 0.001 0.000 0.260 74 G C -0.047 174.763 174.900 -0.150 0.000 0.977 74 G CA 0.103 45.147 45.100 -0.094 0.000 0.641 74 G HN 0.594 nan 8.290 nan 0.000 0.533 75 Q N -0.962 118.711 119.800 -0.211 0.000 2.528 75 Q HA 0.491 4.831 4.340 0.001 0.000 0.289 75 Q C -0.495 175.354 176.000 -0.252 0.000 1.091 75 Q CA -1.111 54.558 55.803 -0.223 0.000 0.797 75 Q CB 1.337 29.977 28.738 -0.164 0.000 1.466 75 Q HN 0.398 nan 8.270 nan 0.000 0.436 76 H N 1.340 120.352 119.070 -0.098 0.000 2.732 76 H HA 0.160 4.716 4.556 0.001 0.000 0.351 76 H C -0.173 175.092 175.328 -0.105 0.000 1.090 76 H CA 0.517 56.520 56.048 -0.076 0.000 1.431 76 H CB 0.745 30.480 29.762 -0.044 0.000 1.447 76 H HN 0.530 nan 8.280 nan 0.000 0.582 77 N N 1.978 120.719 118.700 0.068 0.000 2.305 77 N HA -0.034 4.706 4.740 0.001 0.000 0.248 77 N C -0.637 174.900 175.510 0.045 0.000 1.290 77 N CA -0.065 52.983 53.050 -0.003 0.000 0.873 77 N CB 0.685 39.139 38.487 -0.054 0.000 1.261 77 N HN 0.526 nan 8.380 nan 0.000 0.504 78 D N 0.842 121.280 120.400 0.064 0.000 2.701 78 D HA -0.149 4.492 4.640 0.001 0.000 0.235 78 D C 1.329 177.682 176.300 0.088 0.000 1.155 78 D CA 1.026 55.062 54.000 0.060 0.000 0.649 78 D CB -1.011 39.807 40.800 0.031 0.000 1.050 78 D HN 0.419 nan 8.370 nan 0.000 0.425 79 S N -1.439 114.335 115.700 0.123 0.000 2.368 79 S HA -0.266 4.204 4.470 0.001 0.000 0.225 79 S C 1.901 176.577 174.600 0.126 0.000 1.030 79 S CA 1.120 59.398 58.200 0.130 0.000 0.999 79 S CB -0.427 62.867 63.200 0.156 0.000 0.844 79 S HN 0.494 nan 8.310 nan 0.000 0.459 80 Y N 2.690 123.039 120.300 0.082 0.000 2.097 80 Y HA -0.149 4.401 4.550 0.001 0.000 0.282 80 Y C 2.252 178.233 175.900 0.136 0.000 1.152 80 Y CA 2.030 60.185 58.100 0.092 0.000 1.136 80 Y CB -0.927 37.563 38.460 0.049 0.000 0.975 80 Y HN 0.318 nan 8.280 nan 0.000 0.498 81 D N -0.402 120.051 120.400 0.088 0.000 2.182 81 D HA -0.170 4.471 4.640 0.001 0.000 0.201 81 D C 1.846 178.110 176.300 -0.061 0.000 0.986 81 D CA 1.475 55.484 54.000 0.016 0.000 0.847 81 D CB -0.040 40.803 40.800 0.073 0.000 0.942 81 D HN 0.388 nan 8.370 nan 0.000 0.467 82 E N -0.949 119.234 120.200 -0.029 0.000 2.285 82 E HA -0.147 4.204 4.350 0.001 0.000 0.194 82 E C 1.701 178.268 176.600 -0.056 0.000 0.997 82 E CA 0.227 56.606 56.400 -0.035 0.000 0.845 82 E CB -0.318 29.384 29.700 0.003 0.000 0.782 82 E HN 0.538 nan 8.360 nan 0.000 0.491 83 Y N 2.495 122.677 120.300 -0.197 0.000 2.114 83 Y HA -0.199 4.352 4.550 0.001 0.000 0.284 83 Y C 2.103 177.843 175.900 -0.266 0.000 1.143 83 Y CA 1.697 59.657 58.100 -0.233 0.000 1.135 83 Y CB 0.088 38.351 38.460 -0.328 0.000 0.980 83 Y HN -0.111 nan 8.280 nan 0.000 0.499 84 E N -0.049 119.950 120.200 -0.335 0.000 2.085 84 E HA -0.178 4.172 4.350 0.001 0.000 0.194 84 E C 2.465 178.886 176.600 -0.299 0.000 0.994 84 E CA 1.418 57.627 56.400 -0.319 0.000 0.801 84 E CB -0.708 28.906 29.700 -0.143 0.000 0.743 84 E HN 0.449 nan 8.360 nan 0.000 0.453 85 V N 2.502 122.280 119.914 -0.227 0.000 2.255 85 V HA -0.283 3.837 4.120 0.001 0.000 0.247 85 V C 1.993 177.911 176.094 -0.293 0.000 1.051 85 V CA 1.900 64.082 62.300 -0.195 0.000 1.018 85 V CB -0.583 31.170 31.823 -0.116 0.000 0.641 85 V HN 0.215 nan 8.190 nan 0.000 0.445 86 N N 0.076 118.562 118.700 -0.357 0.000 2.104 86 N HA -0.186 4.554 4.740 0.001 0.000 0.190 86 N C 1.850 176.783 175.510 -0.961 0.000 1.024 86 N CA 1.281 53.946 53.050 -0.642 0.000 0.853 86 N CB -0.412 37.769 38.487 -0.510 0.000 1.008 86 N HN 0.499 nan 8.380 nan 0.000 0.424 87 Q N 0.253 119.653 119.800 -0.667 0.000 2.170 87 Q HA 0.064 4.404 4.340 0.001 0.000 0.203 87 Q C 1.969 177.806 176.000 -0.271 0.000 0.976 87 Q CA 0.723 56.267 55.803 -0.432 0.000 0.858 87 Q CB -0.558 27.964 28.738 -0.360 0.000 0.907 87 Q HN 0.261 nan 8.270 nan 0.000 0.433 88 S N 0.359 115.890 115.700 -0.281 0.000 2.436 88 S HA 0.006 4.476 4.470 0.001 0.000 0.228 88 S C 1.812 176.265 174.600 -0.245 0.000 1.014 88 S CA 0.231 58.311 58.200 -0.200 0.000 0.950 88 S CB 0.099 63.197 63.200 -0.169 0.000 0.784 88 S HN 0.228 nan 8.310 nan 0.000 0.504 89 I N 0.611 120.959 120.570 -0.369 0.000 2.353 89 I HA -0.080 4.091 4.170 0.001 0.000 0.248 89 I C 1.782 177.732 176.117 -0.278 0.000 1.119 89 I CA 1.287 62.340 61.300 -0.413 0.000 1.417 89 I CB -1.532 36.056 38.000 -0.686 0.000 1.078 89 I HN 0.297 nan 8.210 nan 0.000 0.421 90 Y N -0.224 119.940 120.300 -0.226 0.000 2.293 90 Y HA -0.084 4.466 4.550 0.001 0.000 0.291 90 Y C 0.813 176.713 175.900 0.000 0.000 1.137 90 Y CA -0.015 58.004 58.100 -0.136 0.000 1.202 90 Y CB -0.811 37.593 38.460 -0.092 0.000 0.990 90 Y HN 0.130 nan 8.280 nan 0.000 0.537 91 Y N 0.046 120.340 120.300 -0.009 0.000 2.401 91 Y HA 0.478 5.029 4.550 0.000 0.000 0.330 91 Y C -2.897 172.967 175.900 -0.060 0.000 1.071 91 Y CA -3.794 54.288 58.100 -0.030 0.000 1.049 91 Y CB 1.686 40.142 38.460 -0.006 0.000 1.239 91 Y HN -0.258 nan 8.280 nan 0.000 0.437 92 P HA 0.031 nan 4.420 nan 0.000 0.260 92 P C -0.682 176.426 177.300 -0.321 0.000 1.172 92 P CA 1.259 64.079 63.100 -0.466 0.000 0.760 92 P CB 0.125 31.520 31.700 -0.509 0.000 0.773 93 N N 0.862 119.474 118.700 -0.148 0.000 2.741 93 N HA -0.186 4.555 4.740 0.001 0.000 0.250 93 N C 1.042 176.576 175.510 0.039 0.000 1.115 93 N CA 0.769 53.791 53.050 -0.046 0.000 0.724 93 N CB -1.653 36.819 38.487 -0.025 0.000 1.090 93 N HN 0.633 nan 8.380 nan 0.000 0.558 94 G N -1.092 107.745 108.800 0.061 0.000 2.777 94 G HA2 0.373 4.334 3.960 0.001 0.000 0.211 94 G HA3 0.373 4.334 3.960 0.001 0.000 0.211 94 G C 0.711 175.623 174.900 0.020 0.000 1.149 94 G CA 0.538 45.713 45.100 0.126 0.000 0.785 94 G HN 0.499 nan 8.290 nan 0.000 0.536 95 G N -0.858 107.921 108.800 -0.036 0.000 2.735 95 G HA2 0.445 4.405 3.960 0.001 0.000 0.301 95 G HA3 0.445 4.405 3.960 0.001 0.000 0.301 95 G C -1.339 173.549 174.900 -0.020 0.000 1.279 95 G CA -0.329 44.732 45.100 -0.066 0.000 1.019 95 G HN -0.081 nan 8.290 nan 0.000 0.497 96 D N -0.381 120.017 120.400 -0.003 0.000 2.980 96 D HA 0.509 5.149 4.640 0.001 0.000 0.333 96 D C 0.876 177.200 176.300 0.041 0.000 1.356 96 D CA -0.334 53.690 54.000 0.041 0.000 0.847 96 D CB 0.221 41.076 40.800 0.092 0.000 1.122 96 D HN 0.544 nan 8.370 nan 0.000 0.475 97 A N 0.252 123.072 122.820 0.000 0.000 2.310 97 A HA 0.439 4.760 4.320 0.001 0.000 0.260 97 A C 0.923 178.532 177.584 0.041 0.000 1.112 97 A CA -0.226 51.815 52.037 0.008 0.000 0.804 97 A CB 0.562 19.543 19.000 -0.032 0.000 1.081 97 A HN 0.370 nan 8.150 nan 0.000 0.499 98 R N -0.434 120.095 120.500 0.049 0.000 2.613 98 R HA 0.175 4.515 4.340 0.001 0.000 0.361 98 R C -0.669 175.670 176.300 0.066 0.000 1.072 98 R CA 0.071 56.206 56.100 0.059 0.000 1.089 98 R CB 0.087 30.422 30.300 0.059 0.000 1.343 98 R HN 0.734 nan 8.270 nan 0.000 0.571 99 K N -1.659 118.784 120.400 0.071 0.000 2.532 99 K HA 0.226 4.547 4.320 0.001 0.000 0.265 99 K C -0.435 176.255 176.600 0.149 0.000 0.948 99 K CA -0.856 55.497 56.287 0.110 0.000 0.842 99 K CB 1.027 33.577 32.500 0.085 0.000 1.392 99 K HN -0.169 nan 8.250 nan 0.000 0.436 100 F N 1.021 121.000 119.950 0.048 0.000 2.219 100 F HA 0.078 4.605 4.527 0.001 0.000 0.294 100 F C 0.566 176.431 175.800 0.108 0.000 1.086 100 F CA 1.052 59.090 58.000 0.063 0.000 1.330 100 F CB 0.476 39.514 39.000 0.064 0.000 1.047 100 F HN 0.677 nan 8.300 nan 0.000 0.495 101 H N 0.206 119.381 119.070 0.175 0.000 2.744 101 H HA 0.255 4.812 4.556 0.001 0.000 0.339 101 H C -0.972 174.398 175.328 0.071 0.000 1.004 101 H CA -0.567 55.529 56.048 0.080 0.000 1.257 101 H CB 1.735 31.606 29.762 0.182 0.000 1.552 101 H HN 0.013 nan 8.280 nan 0.000 0.522 102 S N 3.452 118.942 115.700 -0.349 0.000 2.488 102 S HA 0.015 4.486 4.470 0.001 0.000 0.278 102 S C 0.898 175.308 174.600 -0.318 0.000 1.259 102 S CA -0.305 57.750 58.200 -0.241 0.000 1.061 102 S CB -0.076 63.020 63.200 -0.172 0.000 0.910 102 S HN 0.807 nan 8.310 nan 0.000 0.491 103 N N 3.727 122.400 118.700 -0.045 0.000 2.573 103 N HA -0.015 4.726 4.740 0.001 0.000 0.187 103 N C 1.611 177.130 175.510 0.016 0.000 1.107 103 N CA 0.667 53.755 53.050 0.063 0.000 0.918 103 N CB -0.032 38.508 38.487 0.088 0.000 0.966 103 N HN 0.684 nan 8.380 nan 0.000 0.448 104 A N 0.824 123.600 122.820 -0.073 0.000 2.168 104 A HA -0.025 4.296 4.320 0.001 0.000 0.215 104 A C 0.731 178.300 177.584 -0.025 0.000 1.152 104 A CA 0.566 52.522 52.037 -0.134 0.000 0.716 104 A CB 0.068 18.974 19.000 -0.157 0.000 0.794 104 A HN 0.153 nan 8.150 nan 0.000 0.465 105 K N 1.109 121.503 120.400 -0.009 0.000 2.368 105 K HA 0.273 4.593 4.320 0.001 0.000 0.282 105 K C -2.683 174.043 176.600 0.211 0.000 1.035 105 K CA -1.819 54.496 56.287 0.046 0.000 0.973 105 K CB 0.328 32.817 32.500 -0.017 0.000 0.957 105 K HN 0.073 nan 8.250 nan 0.000 0.474 106 P HA 0.018 nan 4.420 nan 0.000 0.265 106 P C 0.058 177.408 177.300 0.084 0.000 1.193 106 P CA -0.114 63.021 63.100 0.058 0.000 0.765 106 P CB 0.677 32.350 31.700 -0.045 0.000 0.823 107 R N 1.607 122.147 120.500 0.067 0.000 2.223 107 R HA 0.410 4.750 4.340 0.001 0.000 0.198 107 R C 0.638 176.922 176.300 -0.026 0.000 0.984 107 R CA 0.328 56.458 56.100 0.048 0.000 1.018 107 R CB -0.233 30.106 30.300 0.066 0.000 0.945 107 R HN 0.560 nan 8.270 nan 0.000 0.479 108 A N 0.354 123.157 122.820 -0.028 0.000 2.601 108 A HA 0.658 4.978 4.320 0.001 0.000 0.291 108 A C -1.490 176.029 177.584 -0.109 0.000 1.075 108 A CA -0.625 51.309 52.037 -0.171 0.000 0.671 108 A CB 1.467 20.342 19.000 -0.209 0.000 1.277 108 A HN -0.020 nan 8.150 nan 0.000 0.417 109 I N 0.867 121.169 120.570 -0.447 0.000 2.569 109 I HA 0.408 4.578 4.170 0.001 0.000 0.290 109 I C -0.497 175.435 176.117 -0.307 0.000 1.088 109 I CA -0.093 60.971 61.300 -0.393 0.000 1.047 109 I CB 1.844 39.354 38.000 -0.817 0.000 1.237 109 I HN 0.883 nan 8.210 nan 0.000 0.421 110 Q N 5.744 125.700 119.800 0.259 0.000 2.322 110 Q HA 0.620 4.961 4.340 0.001 0.000 0.265 110 Q C -1.460 174.727 176.000 0.313 0.000 0.985 110 Q CA -0.638 55.365 55.803 0.333 0.000 0.849 110 Q CB 2.129 31.141 28.738 0.456 0.000 1.274 110 Q HN 0.545 nan 8.270 nan 0.000 0.449 111 I N 5.176 125.889 120.570 0.239 0.000 2.321 111 I HA 0.380 4.551 4.170 0.001 0.000 0.291 111 I C -0.465 175.902 176.117 0.416 0.000 0.998 111 I CA -0.245 61.241 61.300 0.311 0.000 1.227 111 I CB 1.212 39.450 38.000 0.396 0.000 1.368 111 I HN 0.521 nan 8.210 nan 0.000 0.466 112 I N 5.888 126.698 120.570 0.400 0.000 2.509 112 I HA 0.447 4.618 4.170 0.001 0.000 0.293 112 I C -0.867 175.486 176.117 0.394 0.000 1.020 112 I CA -0.570 61.020 61.300 0.483 0.000 1.088 112 I CB 1.834 40.103 38.000 0.447 0.000 1.267 112 I HN 0.316 nan 8.210 nan 0.000 0.430 113 F N 2.333 122.628 119.950 0.576 0.000 2.538 113 F HA 0.394 4.921 4.527 0.001 0.000 0.325 113 F C 0.792 176.899 175.800 0.512 0.000 1.066 113 F CA -0.477 57.805 58.000 0.470 0.000 0.946 113 F CB 2.044 41.201 39.000 0.261 0.000 1.199 113 F HN 0.446 nan 8.300 nan 0.000 0.473 114 S N 1.922 118.012 115.700 0.650 0.000 2.589 114 S HA 0.211 4.681 4.470 0.001 0.000 0.265 114 S C -1.947 172.875 174.600 0.370 0.000 1.342 114 S CA -0.938 57.541 58.200 0.465 0.000 1.005 114 S CB 0.866 64.259 63.200 0.321 0.000 0.909 114 S HN 0.456 nan 8.310 nan 0.000 0.555 115 P HA 0.019 nan 4.420 nan 0.000 0.237 115 P C 1.102 178.446 177.300 0.074 0.000 1.178 115 P CA 0.683 63.914 63.100 0.220 0.000 0.766 115 P CB -0.416 31.368 31.700 0.140 0.000 0.876 116 S N -1.786 113.876 115.700 -0.065 0.000 2.561 116 S HA 0.024 4.495 4.470 0.001 0.000 0.225 116 S C 0.946 175.292 174.600 -0.423 0.000 0.977 116 S CA -0.225 57.766 58.200 -0.347 0.000 0.926 116 S CB -1.086 61.845 63.200 -0.448 0.000 0.769 116 S HN 0.011 nan 8.310 nan 0.000 0.533 117 V N 2.948 122.756 119.914 -0.178 0.000 2.881 117 V HA 0.276 4.396 4.120 0.001 0.000 0.303 117 V C 0.004 175.909 176.094 -0.315 0.000 1.070 117 V CA -0.667 61.470 62.300 -0.271 0.000 1.074 117 V CB 1.165 32.772 31.823 -0.359 0.000 1.012 117 V HN 0.513 nan 8.190 nan 0.000 0.482 118 N N 4.517 123.015 118.700 -0.337 0.000 2.439 118 N HA 0.091 4.831 4.740 0.001 0.000 0.249 118 N C 0.597 175.828 175.510 -0.465 0.000 1.003 118 N CA 0.104 52.962 53.050 -0.319 0.000 0.942 118 N CB 1.637 40.002 38.487 -0.203 0.000 1.115 118 N HN 0.557 nan 8.380 nan 0.000 0.505 119 V N 5.559 125.134 119.914 -0.565 0.000 2.594 119 V HA -0.141 3.979 4.120 0.001 0.000 0.253 119 V C 2.072 177.900 176.094 -0.444 0.000 1.069 119 V CA 1.709 63.609 62.300 -0.666 0.000 1.082 119 V CB -0.269 31.141 31.823 -0.689 0.000 0.680 119 V HN 0.632 nan 8.190 nan 0.000 0.469 120 R N 0.012 120.330 120.500 -0.304 0.000 2.235 120 R HA -0.056 4.284 4.340 0.001 0.000 0.213 120 R C 2.043 178.203 176.300 -0.233 0.000 1.059 120 R CA 1.490 57.464 56.100 -0.209 0.000 0.997 120 R CB -0.434 29.784 30.300 -0.137 0.000 0.884 120 R HN 0.757 nan 8.270 nan 0.000 0.462 121 T N -1.815 112.558 114.554 -0.302 0.000 3.129 121 T HA 0.194 4.544 4.350 0.001 0.000 0.251 121 T C 0.857 175.321 174.700 -0.393 0.000 1.117 121 T CA -0.121 61.789 62.100 -0.316 0.000 1.034 121 T CB -0.101 68.598 68.868 -0.283 0.000 0.968 121 T HN -0.033 nan 8.240 nan 0.000 0.526 122 I N 2.031 122.322 120.570 -0.464 0.000 2.556 122 I HA 0.267 4.437 4.170 0.001 0.000 0.284 122 I C 0.148 176.114 176.117 -0.251 0.000 1.114 122 I CA -0.050 60.967 61.300 -0.471 0.000 1.418 122 I CB 0.550 38.122 38.000 -0.714 0.000 1.394 122 I HN 0.085 nan 8.210 nan 0.000 0.552 123 K N 7.223 127.526 120.400 -0.161 0.000 2.427 123 K HA 0.639 4.959 4.320 0.001 0.000 0.252 123 K C -1.057 175.614 176.600 0.118 0.000 0.931 123 K CA -0.739 55.496 56.287 -0.087 0.000 0.793 123 K CB 2.851 35.078 32.500 -0.456 0.000 1.211 123 K HN 0.511 nan 8.250 nan 0.000 0.426 124 M N 1.970 121.711 119.600 0.234 0.000 2.259 124 M HA 0.461 4.941 4.480 0.001 0.000 0.304 124 M C -1.468 174.977 176.300 0.242 0.000 1.019 124 M CA -0.498 54.956 55.300 0.258 0.000 0.922 124 M CB 1.803 34.581 32.600 0.297 0.000 1.600 124 M HN 0.830 nan 8.290 nan 0.000 0.433 125 A N 4.972 127.912 122.820 0.201 0.000 2.444 125 A HA 0.345 4.666 4.320 0.001 0.000 0.332 125 A C -0.516 177.150 177.584 0.136 0.000 1.430 125 A CA -0.500 51.634 52.037 0.160 0.000 0.975 125 A CB 0.004 19.089 19.000 0.141 0.000 1.147 125 A HN 0.814 nan 8.150 nan 0.000 0.524 126 K N 3.271 123.738 120.400 0.111 0.000 2.290 126 K HA 0.425 4.745 4.320 0.001 0.000 0.250 126 K C 0.569 177.215 176.600 0.077 0.000 1.092 126 K CA -0.121 56.221 56.287 0.092 0.000 1.006 126 K CB 0.250 32.760 32.500 0.017 0.000 1.549 126 K HN 0.705 nan 8.250 nan 0.000 0.436 127 G N 2.339 111.194 108.800 0.090 0.000 2.580 127 G HA2 0.024 3.984 3.960 0.001 0.000 0.278 127 G HA3 0.024 3.984 3.960 0.001 0.000 0.278 127 G C -0.162 174.781 174.900 0.071 0.000 1.212 127 G CA -0.746 44.394 45.100 0.067 0.000 0.939 127 G HN 0.775 nan 8.290 nan 0.000 0.513 128 N N -1.029 117.691 118.700 0.033 0.000 2.294 128 N HA 0.277 5.017 4.740 0.001 0.000 0.248 128 N C 1.332 176.859 175.510 0.030 0.000 1.300 128 N CA 0.192 53.253 53.050 0.019 0.000 0.925 128 N CB 0.447 38.912 38.487 -0.038 0.000 1.188 128 N HN 0.476 nan 8.380 nan 0.000 0.512 129 A N -0.827 121.980 122.820 -0.022 0.000 2.125 129 A HA -0.029 4.291 4.320 0.001 0.000 0.219 129 A C 1.541 179.121 177.584 -0.007 0.000 1.156 129 A CA 1.661 53.662 52.037 -0.059 0.000 0.671 129 A CB -0.935 17.872 19.000 -0.320 0.000 0.794 129 A HN 0.759 nan 8.150 nan 0.000 0.459 130 V N -5.097 114.777 119.914 -0.067 0.000 3.376 130 V HA 0.353 4.474 4.120 0.001 0.000 0.313 130 V C 0.462 176.502 176.094 -0.090 0.000 1.393 130 V CA 0.339 62.544 62.300 -0.160 0.000 1.125 130 V CB -0.927 30.801 31.823 -0.158 0.000 1.037 130 V HN 0.541 nan 8.190 nan 0.000 0.440 131 S N -0.945 114.739 115.700 -0.027 0.000 3.909 131 S HA -0.106 4.364 4.470 0.001 0.000 0.326 131 S C -0.119 174.480 174.600 -0.001 0.000 1.083 131 S CA 0.520 58.722 58.200 0.004 0.000 0.939 131 S CB -1.767 61.433 63.200 -0.000 0.000 0.886 131 S HN 0.750 nan 8.310 nan 0.000 0.496 132 V N 1.303 121.211 119.914 -0.010 0.000 2.376 132 V HA 0.275 4.395 4.120 0.001 0.000 0.287 132 V C -1.445 174.646 176.094 -0.005 0.000 1.015 132 V CA -1.697 60.593 62.300 -0.015 0.000 0.834 132 V CB 1.714 33.505 31.823 -0.053 0.000 1.001 132 V HN 0.062 nan 8.190 nan 0.000 0.428 133 P HA -0.099 nan 4.420 nan 0.000 0.215 133 P C 0.387 177.694 177.300 0.011 0.000 1.153 133 P CA 1.301 64.413 63.100 0.021 0.000 0.853 133 P CB 0.300 32.012 31.700 0.020 0.000 0.788 134 D N -1.800 118.602 120.400 0.005 0.000 2.735 134 D HA 0.092 4.732 4.640 0.001 0.000 0.291 134 D C 0.124 176.424 176.300 0.001 0.000 1.205 134 D CA -0.271 53.733 54.000 0.007 0.000 0.777 134 D CB -0.298 40.514 40.800 0.021 0.000 1.234 134 D HN -0.028 nan 8.370 nan 0.000 0.520 135 E N -0.563 119.599 120.200 -0.063 0.000 4.458 135 E HA -0.294 4.056 4.350 0.001 0.000 0.172 135 E C -0.528 175.817 176.600 -0.426 0.000 1.192 135 E CA 1.322 57.615 56.400 -0.179 0.000 2.456 135 E CB -0.895 28.776 29.700 -0.050 0.000 1.755 135 E HN 0.390 nan 8.360 nan 0.000 0.473 136 Y N -0.322 119.977 120.300 -0.001 0.000 2.477 136 Y HA 0.392 4.942 4.550 0.000 0.000 0.347 136 Y C 1.161 177.060 175.900 -0.002 0.000 0.981 136 Y CA -0.625 57.474 58.100 -0.001 0.000 1.033 136 Y CB 1.155 39.613 38.460 -0.003 0.000 1.245 136 Y HN -0.060 nan 8.280 nan 0.000 0.455 137 L N 0.739 122.047 121.223 0.142 0.000 2.089 137 L HA -0.320 4.021 4.340 0.001 0.000 0.213 137 L C 1.678 178.592 176.870 0.074 0.000 1.079 137 L CA 1.708 56.596 54.840 0.081 0.000 0.758 137 L CB -0.217 41.879 42.059 0.062 0.000 0.891 137 L HN 0.807 nan 8.230 nan 0.000 0.433 138 Q N -0.267 119.587 119.800 0.091 0.000 2.124 138 Q HA -0.165 4.176 4.340 0.001 0.000 0.202 138 Q C 1.817 177.839 176.000 0.037 0.000 0.977 138 Q CA 1.330 57.161 55.803 0.047 0.000 0.850 138 Q CB -0.075 28.676 28.738 0.021 0.000 0.901 138 Q HN 0.505 nan 8.270 nan 0.000 0.429 139 R N -0.950 119.584 120.500 0.058 0.000 2.507 139 R HA 0.343 4.684 4.340 0.001 0.000 0.298 139 R C -0.457 175.865 176.300 0.038 0.000 0.999 139 R CA -0.034 56.088 56.100 0.037 0.000 1.082 139 R CB 0.554 30.879 30.300 0.042 0.000 1.246 139 R HN -0.131 nan 8.270 nan 0.000 0.553 140 S N 1.861 117.586 115.700 0.042 0.000 2.465 140 S HA 0.087 4.557 4.470 0.001 0.000 0.279 140 S C -0.639 173.976 174.600 0.025 0.000 1.201 140 S CA -0.460 57.757 58.200 0.030 0.000 1.053 140 S CB 0.592 63.806 63.200 0.023 0.000 0.953 140 S HN 0.320 nan 8.310 nan 0.000 0.488 141 H N 4.565 123.558 119.070 -0.128 0.000 2.767 141 H HA 0.137 4.693 4.556 0.000 0.000 0.316 141 H C -1.902 173.295 175.328 -0.218 0.000 1.059 141 H CA -2.007 53.893 56.048 -0.248 0.000 1.461 141 H CB 1.047 30.592 29.762 -0.361 0.000 1.475 141 H HN 0.358 nan 8.280 nan 0.000 0.531 142 P HA -0.088 nan 4.420 nan 0.000 0.229 142 P C -0.567 176.685 177.300 -0.080 0.000 1.150 142 P CA 0.940 63.911 63.100 -0.216 0.000 0.765 142 P CB 0.029 31.677 31.700 -0.088 0.000 0.783 143 W N -2.885 118.222 121.300 -0.321 0.000 2.937 143 W HA 0.504 5.164 4.660 0.000 0.000 0.360 143 W C -1.234 175.272 176.519 -0.020 0.000 1.215 143 W CA -0.696 56.563 57.345 -0.144 0.000 1.183 143 W CB 0.688 30.070 29.460 -0.129 0.000 1.458 143 W HN -0.416 nan 8.180 nan 0.000 0.574 144 E N 0.864 121.362 120.200 0.497 0.000 2.248 144 E HA 0.496 4.846 4.350 0.001 0.000 0.267 144 E C -0.842 176.072 176.600 0.524 0.000 0.877 144 E CA -0.822 55.844 56.400 0.443 0.000 0.759 144 E CB 2.472 32.311 29.700 0.232 0.000 1.182 144 E HN 0.532 nan 8.360 nan 0.000 0.418 145 A N 1.800 124.916 122.820 0.494 0.000 2.506 145 A HA 0.306 4.626 4.320 0.001 0.000 0.320 145 A C 0.890 178.570 177.584 0.160 0.000 1.424 145 A CA -0.336 51.862 52.037 0.269 0.000 1.044 145 A CB -0.527 18.623 19.000 0.250 0.000 1.140 145 A HN 0.548 nan 8.150 nan 0.000 0.538 146 T N -0.522 114.121 114.554 0.148 0.000 3.086 146 T HA 0.153 4.503 4.350 0.001 0.000 0.250 146 T C 1.693 176.497 174.700 0.174 0.000 1.074 146 T CA 0.657 62.844 62.100 0.146 0.000 0.988 146 T CB 0.264 69.248 68.868 0.194 0.000 0.988 146 T HN 0.657 nan 8.240 nan 0.000 0.530 147 G N 2.249 111.080 108.800 0.051 0.000 2.550 147 G HA2 -0.238 3.722 3.960 0.001 0.000 0.222 147 G HA3 -0.238 3.722 3.960 0.001 0.000 0.222 147 G C 1.294 176.257 174.900 0.106 0.000 1.113 147 G CA 0.858 45.937 45.100 -0.035 0.000 0.748 147 G HN 0.601 nan 8.290 nan 0.000 0.585 148 I N -0.136 120.478 120.570 0.073 0.000 2.567 148 I HA -0.108 4.062 4.170 0.001 0.000 0.257 148 I C 2.295 178.465 176.117 0.088 0.000 1.184 148 I CA 1.208 62.550 61.300 0.070 0.000 1.451 148 I CB 0.001 38.029 38.000 0.046 0.000 1.089 148 I HN 0.148 nan 8.210 nan 0.000 0.441 149 K N -0.385 120.054 120.400 0.064 0.000 2.400 149 K HA -0.013 4.307 4.320 0.001 0.000 0.194 149 K C -0.260 176.349 176.600 0.015 0.000 1.033 149 K CA 0.010 56.279 56.287 -0.029 0.000 1.021 149 K CB 0.062 32.383 32.500 -0.297 0.000 0.808 149 K HN 0.158 nan 8.250 nan 0.000 0.505 150 Y N 2.538 122.864 120.300 0.043 0.000 2.537 150 Y HA 0.043 4.594 4.550 0.001 0.000 0.339 150 Y C 0.573 176.603 175.900 0.217 0.000 1.066 150 Y CA -0.149 58.066 58.100 0.192 0.000 1.357 150 Y CB 0.262 38.854 38.460 0.220 0.000 1.175 150 Y HN -0.165 nan 8.280 nan 0.000 0.525 151 R N 3.238 123.895 120.500 0.262 0.000 2.539 151 R HA 0.210 4.550 4.340 0.001 0.000 0.275 151 R C -0.250 176.172 176.300 0.203 0.000 1.077 151 R CA -0.787 55.427 56.100 0.191 0.000 1.097 151 R CB 0.718 31.080 30.300 0.104 0.000 1.018 151 R HN 0.530 nan 8.270 nan 0.000 0.483 152 K N 2.393 122.860 120.400 0.111 0.000 2.379 152 K HA 0.158 4.479 4.320 0.001 0.000 0.284 152 K C -0.030 176.532 176.600 -0.063 0.000 1.044 152 K CA 0.051 56.313 56.287 -0.041 0.000 0.974 152 K CB 0.564 33.029 32.500 -0.057 0.000 0.962 152 K HN 0.371 nan 8.250 nan 0.000 0.474 153 I N 4.040 124.550 120.570 -0.100 0.000 2.396 153 I HA 0.080 4.250 4.170 0.001 0.000 0.289 153 I C 0.287 176.347 176.117 -0.095 0.000 1.056 153 I CA 0.012 61.267 61.300 -0.074 0.000 1.365 153 I CB 0.473 38.454 38.000 -0.033 0.000 1.407 153 I HN 0.338 nan 8.210 nan 0.000 0.509 154 K N 6.948 127.291 120.400 -0.096 0.000 2.324 154 K HA 0.616 4.937 4.320 0.001 0.000 0.253 154 K C -0.845 175.692 176.600 -0.106 0.000 0.932 154 K CA -1.067 55.164 56.287 -0.094 0.000 0.799 154 K CB 2.418 34.865 32.500 -0.089 0.000 1.154 154 K HN 0.396 nan 8.250 nan 0.000 0.425 155 R N 1.928 122.378 120.500 -0.084 0.000 2.502 155 R HA 0.169 4.510 4.340 0.001 0.000 0.300 155 R C -0.701 175.554 176.300 -0.075 0.000 0.984 155 R CA -0.464 55.586 56.100 -0.084 0.000 0.882 155 R CB 1.022 31.291 30.300 -0.052 0.000 1.180 155 R HN 0.829 nan 8.270 nan 0.000 0.444 156 D N 1.622 121.977 120.400 -0.076 0.000 2.945 156 D HA -0.202 4.439 4.640 0.001 0.000 0.225 156 D C 0.685 176.944 176.300 -0.068 0.000 1.158 156 D CA 1.733 55.693 54.000 -0.066 0.000 0.805 156 D CB -0.368 40.398 40.800 -0.056 0.000 1.098 156 D HN 1.047 nan 8.370 nan 0.000 0.426 157 G N 0.646 109.404 108.800 -0.070 0.000 2.175 157 G HA2 -0.310 3.650 3.960 0.001 0.000 0.244 157 G HA3 -0.310 3.650 3.960 0.001 0.000 0.244 157 G C 0.029 174.885 174.900 -0.073 0.000 0.982 157 G CA 0.588 45.649 45.100 -0.065 0.000 0.641 157 G HN 0.542 nan 8.290 nan 0.000 0.527 158 E N 0.092 120.240 120.200 -0.086 0.000 2.195 158 E HA 0.600 4.950 4.350 0.001 0.000 0.271 158 E C 0.247 176.804 176.600 -0.073 0.000 0.923 158 E CA -1.137 55.201 56.400 -0.104 0.000 0.790 158 E CB 0.840 30.441 29.700 -0.166 0.000 1.155 158 E HN 0.242 nan 8.360 nan 0.000 0.402 159 I N 5.257 125.797 120.570 -0.050 0.000 2.494 159 I HA -0.036 4.134 4.170 0.001 0.000 0.289 159 I C 1.183 177.295 176.117 -0.008 0.000 1.106 159 I CA -0.014 61.241 61.300 -0.075 0.000 1.369 159 I CB 0.575 38.513 38.000 -0.103 0.000 1.410 159 I HN 0.474 nan 8.210 nan 0.000 0.523 160 V N 3.074 122.968 119.914 -0.032 0.000 3.621 160 V HA 0.638 4.758 4.120 0.001 0.000 0.285 160 V C 0.704 176.824 176.094 0.043 0.000 1.346 160 V CA 0.467 62.799 62.300 0.052 0.000 1.104 160 V CB -0.537 31.317 31.823 0.052 0.000 0.913 160 V HN 0.910 nan 8.190 nan 0.000 0.432 161 G N -0.859 107.886 108.800 -0.092 0.000 2.341 161 G HA2 0.383 4.343 3.960 0.001 0.000 0.293 161 G HA3 0.383 4.343 3.960 0.001 0.000 0.293 161 G C -2.020 172.734 174.900 -0.244 0.000 1.298 161 G CA -0.759 44.320 45.100 -0.034 0.000 0.868 161 G HN 0.145 nan 8.290 nan 0.000 0.540 162 Y N -0.178 120.307 120.300 0.308 0.000 2.409 162 Y HA 0.753 5.303 4.550 0.001 0.000 0.343 162 Y C 0.507 176.695 175.900 0.480 0.000 0.973 162 Y CA -0.589 57.740 58.100 0.381 0.000 1.064 162 Y CB 2.640 41.346 38.460 0.409 0.000 1.207 162 Y HN 0.622 nan 8.280 nan 0.000 0.452 163 S N 2.584 118.580 115.700 0.494 0.000 2.519 163 S HA 0.337 4.807 4.470 0.001 0.000 0.309 163 S C -1.716 172.953 174.600 0.113 0.000 1.100 163 S CA -0.511 57.877 58.200 0.314 0.000 1.059 163 S CB 0.442 63.719 63.200 0.129 0.000 1.008 163 S HN 0.854 nan 8.310 nan 0.000 0.478 164 H N 4.058 122.959 119.070 -0.282 0.000 2.511 164 H HA 0.429 4.985 4.556 0.001 0.000 0.328 164 H C -1.879 173.476 175.328 0.045 0.000 1.044 164 H CA -0.696 55.115 56.048 -0.394 0.000 1.212 164 H CB 0.948 30.107 29.762 -1.006 0.000 1.428 164 H HN 0.705 nan 8.280 nan 0.000 0.483 165 Y N 7.120 127.380 120.300 -0.066 0.000 2.350 165 Y HA 0.319 4.869 4.550 0.000 0.000 0.338 165 Y C -1.857 173.975 175.900 -0.113 0.000 0.961 165 Y CA -1.347 56.643 58.100 -0.183 0.000 1.100 165 Y CB 0.713 39.095 38.460 -0.130 0.000 1.179 165 Y HN 0.539 nan 8.280 nan 0.000 0.454 166 F N 2.508 122.020 119.950 -0.730 0.000 2.557 166 F HA 0.643 5.170 4.527 0.001 0.000 0.316 166 F C -0.644 174.751 175.800 -0.675 0.000 1.141 166 F CA -1.228 56.415 58.000 -0.596 0.000 0.922 166 F CB 1.106 39.899 39.000 -0.344 0.000 1.194 166 F HN 0.383 nan 8.300 nan 0.000 0.443 167 E N 3.041 122.976 120.200 -0.442 0.000 2.390 167 E HA 0.379 4.729 4.350 0.001 0.000 0.261 167 E C -0.648 175.892 176.600 -0.099 0.000 1.076 167 E CA -0.443 55.767 56.400 -0.317 0.000 0.905 167 E CB 1.236 30.802 29.700 -0.223 0.000 0.984 167 E HN 0.718 nan 8.360 nan 0.000 0.427 168 L N 3.399 124.564 121.223 -0.096 0.000 2.839 168 L HA 0.235 4.575 4.340 0.001 0.000 0.259 168 L C -1.880 174.923 176.870 -0.113 0.000 1.369 168 L CA -1.015 53.809 54.840 -0.028 0.000 0.845 168 L CB 0.762 42.856 42.059 0.058 0.000 1.181 168 L HN 0.387 nan 8.230 nan 0.000 0.529 169 P HA 0.044 nan 4.420 nan 0.000 0.255 169 P C 0.140 177.175 177.300 -0.442 0.000 1.248 169 P CA 0.501 63.385 63.100 -0.360 0.000 0.807 169 P CB 0.328 31.762 31.700 -0.442 0.000 1.150 170 H N -0.217 118.719 119.070 -0.223 0.000 2.525 170 H HA 0.218 4.774 4.556 0.001 0.000 0.340 170 H C 0.911 176.008 175.328 -0.385 0.000 1.168 170 H CA -0.446 55.351 56.048 -0.418 0.000 1.247 170 H CB 1.558 30.775 29.762 -0.909 0.000 1.568 170 H HN -0.150 nan 8.280 nan 0.000 0.536 171 E N 1.584 121.692 120.200 -0.154 0.000 2.204 171 E HA -0.146 4.204 4.350 0.001 0.000 0.194 171 E C 1.235 177.830 176.600 -0.008 0.000 0.989 171 E CA 1.111 57.508 56.400 -0.006 0.000 0.824 171 E CB -0.199 29.538 29.700 0.062 0.000 0.756 171 E HN 0.650 nan 8.360 nan 0.000 0.477 172 Y N -1.613 118.744 120.300 0.095 0.000 2.490 172 Y HA 0.341 4.891 4.550 0.001 0.000 0.281 172 Y C 0.155 176.102 175.900 0.079 0.000 1.174 172 Y CA -0.349 57.779 58.100 0.046 0.000 1.295 172 Y CB -0.528 37.942 38.460 0.018 0.000 1.062 172 Y HN -0.181 nan 8.280 nan 0.000 0.522 173 N N 1.723 120.434 118.700 0.019 0.000 3.050 173 N HA 0.072 4.813 4.740 0.001 0.000 0.289 173 N C -0.889 174.728 175.510 0.179 0.000 1.209 173 N CA 0.214 53.341 53.050 0.128 0.000 1.154 173 N CB 0.307 38.826 38.487 0.053 0.000 1.444 173 N HN 0.154 nan 8.380 nan 0.000 0.529 174 S N 1.576 117.389 115.700 0.188 0.000 2.566 174 S HA 0.571 5.041 4.470 0.001 0.000 0.324 174 S C 0.248 174.985 174.600 0.228 0.000 1.081 174 S CA -0.763 57.562 58.200 0.208 0.000 1.105 174 S CB 0.595 63.775 63.200 -0.034 0.000 0.981 174 S HN 0.445 nan 8.310 nan 0.000 0.464 175 I N 0.500 121.313 120.570 0.405 0.000 2.828 175 I HA 0.823 4.993 4.170 0.001 0.000 0.302 175 I C -0.169 176.176 176.117 0.380 0.000 1.101 175 I CA -0.839 60.652 61.300 0.318 0.000 1.031 175 I CB 2.353 40.511 38.000 0.264 0.000 1.231 175 I HN 0.488 nan 8.210 nan 0.000 0.427 176 S N 4.757 120.613 115.700 0.260 0.000 2.690 176 S HA 0.883 5.353 4.470 0.001 0.000 0.291 176 S C -0.794 173.908 174.600 0.171 0.000 1.138 176 S CA -0.740 57.586 58.200 0.210 0.000 1.013 176 S CB 2.038 65.336 63.200 0.164 0.000 1.053 176 S HN 0.804 nan 8.310 nan 0.000 0.539 177 L N 0.620 121.931 121.223 0.146 0.000 2.562 177 L HA 0.768 5.109 4.340 0.001 0.000 0.266 177 L C -1.027 175.920 176.870 0.128 0.000 0.949 177 L CA -0.205 54.729 54.840 0.156 0.000 0.879 177 L CB 1.398 43.569 42.059 0.186 0.000 1.278 177 L HN 1.160 nan 8.230 nan 0.000 0.404 178 A N 3.822 126.723 122.820 0.135 0.000 2.435 178 A HA 0.941 5.261 4.320 0.001 0.000 0.304 178 A C -1.724 175.954 177.584 0.155 0.000 1.064 178 A CA -0.519 51.590 52.037 0.119 0.000 0.727 178 A CB 2.157 21.216 19.000 0.099 0.000 1.284 178 A HN 1.080 nan 8.150 nan 0.000 0.415 179 V N 0.906 120.910 119.914 0.150 0.000 2.932 179 V HA 0.837 4.957 4.120 0.001 0.000 0.307 179 V C -0.868 175.351 176.094 0.208 0.000 1.147 179 V CA 0.148 62.578 62.300 0.217 0.000 0.951 179 V CB 2.286 34.276 31.823 0.279 0.000 1.031 179 V HN 1.506 nan 8.190 nan 0.000 0.426 180 S N 3.411 119.253 115.700 0.236 0.000 2.540 180 S HA 0.939 5.409 4.470 0.001 0.000 0.275 180 S C -0.491 174.156 174.600 0.078 0.000 1.123 180 S CA 0.227 58.511 58.200 0.140 0.000 0.907 180 S CB 1.656 64.847 63.200 -0.014 0.000 1.081 180 S HN 1.719 nan 8.310 nan 0.000 0.476 181 G N 1.590 110.417 108.800 0.045 0.000 2.659 181 G HA2 0.635 4.596 3.960 0.001 0.000 0.296 181 G HA3 0.635 4.596 3.960 0.001 0.000 0.296 181 G C -1.692 173.113 174.900 -0.159 0.000 1.369 181 G CA -0.495 44.433 45.100 -0.287 0.000 0.937 181 G HN 0.795 nan 8.290 nan 0.000 0.485 182 V N 1.920 121.703 119.914 -0.217 0.000 2.483 182 V HA 0.321 4.441 4.120 0.001 0.000 0.295 182 V C 0.175 176.225 176.094 -0.074 0.000 1.035 182 V CA -1.023 61.215 62.300 -0.103 0.000 0.896 182 V CB 1.450 33.208 31.823 -0.108 0.000 0.986 182 V HN 0.830 nan 8.190 nan 0.000 0.447 183 H N 4.879 123.904 119.070 -0.075 0.000 3.034 183 H HA 0.065 4.621 4.556 0.001 0.000 0.324 183 H C 0.473 175.758 175.328 -0.072 0.000 1.015 183 H CA 0.272 56.279 56.048 -0.068 0.000 1.429 183 H CB 0.355 30.087 29.762 -0.050 0.000 1.429 183 H HN 0.601 nan 8.280 nan 0.000 0.585 184 K N 4.325 124.669 120.400 -0.094 0.000 2.502 184 K HA -0.221 4.100 4.320 0.001 0.000 0.268 184 K C 0.252 176.987 176.600 0.225 0.000 1.025 184 K CA 0.966 57.263 56.287 0.015 0.000 1.139 184 K CB -0.027 32.417 32.500 -0.093 0.000 0.810 184 K HN 0.655 nan 8.250 nan 0.000 0.483 185 N N 4.406 123.162 118.700 0.093 0.000 2.690 185 N HA 0.152 4.893 4.740 0.001 0.000 0.255 185 N C -1.855 173.678 175.510 0.039 0.000 1.195 185 N CA -1.324 51.772 53.050 0.077 0.000 0.790 185 N CB 0.907 39.435 38.487 0.070 0.000 1.216 185 N HN 0.342 nan 8.380 nan 0.000 0.528 186 P HA -0.044 nan 4.420 nan 0.000 0.229 186 P C 0.606 177.921 177.300 0.025 0.000 1.160 186 P CA 0.434 63.548 63.100 0.023 0.000 0.777 186 P CB 0.132 31.846 31.700 0.024 0.000 0.814 187 S N 0.583 116.304 115.700 0.036 0.000 2.608 187 S HA 0.173 4.643 4.470 0.001 0.000 0.261 187 S C 1.028 175.656 174.600 0.047 0.000 1.314 187 S CA 0.079 58.306 58.200 0.045 0.000 0.992 187 S CB 0.465 63.703 63.200 0.063 0.000 0.935 187 S HN 0.168 nan 8.310 nan 0.000 0.564 188 S N -0.265 115.465 115.700 0.049 0.000 2.622 188 S HA 0.161 4.631 4.470 0.001 0.000 0.236 188 S C -0.371 174.253 174.600 0.039 0.000 0.956 188 S CA -0.597 57.619 58.200 0.027 0.000 0.971 188 S CB -0.813 62.392 63.200 0.009 0.000 0.782 188 S HN 0.715 nan 8.310 nan 0.000 0.468 189 Y N 3.380 123.656 120.300 -0.040 0.000 2.425 189 Y HA 0.426 4.976 4.550 0.001 0.000 0.347 189 Y C 0.087 175.954 175.900 -0.055 0.000 0.976 189 Y CA -0.987 57.082 58.100 -0.051 0.000 1.190 189 Y CB 0.287 38.723 38.460 -0.040 0.000 1.136 189 Y HN 0.185 nan 8.280 nan 0.000 0.517 190 N N 4.833 123.370 118.700 -0.271 0.000 2.470 190 N HA -0.005 4.735 4.740 0.001 0.000 0.268 190 N C 0.883 176.256 175.510 -0.228 0.000 1.136 190 N CA 0.147 53.081 53.050 -0.193 0.000 0.961 190 N CB 1.486 39.852 38.487 -0.202 0.000 1.067 190 N HN 0.683 nan 8.380 nan 0.000 0.468 191 V N 1.806 121.670 119.914 -0.083 0.000 3.141 191 V HA 0.223 4.344 4.120 0.001 0.000 0.265 191 V C 1.265 177.192 176.094 -0.279 0.000 1.126 191 V CA 1.545 63.772 62.300 -0.122 0.000 1.141 191 V CB -0.445 31.280 31.823 -0.163 0.000 0.743 191 V HN 0.608 nan 8.190 nan 0.000 0.492 192 G N 0.611 109.271 108.800 -0.233 0.000 3.651 192 G HA2 0.309 4.269 3.960 0.001 0.000 0.279 192 G HA3 0.309 4.269 3.960 0.001 0.000 0.279 192 G C 0.477 175.279 174.900 -0.163 0.000 1.024 192 G CA 0.558 45.524 45.100 -0.224 0.000 0.813 192 G HN 0.722 nan 8.290 nan 0.000 0.518 193 S N -0.493 115.096 115.700 -0.185 0.000 2.645 193 S HA 0.603 5.073 4.470 0.001 0.000 0.266 193 S C 1.890 176.438 174.600 -0.086 0.000 1.258 193 S CA 0.379 58.485 58.200 -0.157 0.000 0.990 193 S CB 1.596 64.650 63.200 -0.244 0.000 0.967 193 S HN 0.532 nan 8.310 nan 0.000 0.556 194 A N 0.432 123.235 122.820 -0.028 0.000 1.927 194 A HA -0.190 4.130 4.320 0.001 0.000 0.220 194 A C 2.089 179.733 177.584 0.101 0.000 1.185 194 A CA 1.969 54.033 52.037 0.046 0.000 0.639 194 A CB -1.806 17.235 19.000 0.068 0.000 0.820 194 A HN 0.999 nan 8.150 nan 0.000 0.451 195 H N -1.664 117.364 119.070 -0.070 0.000 2.422 195 H HA -0.090 4.466 4.556 0.000 0.000 0.298 195 H C 1.565 176.907 175.328 0.023 0.000 1.098 195 H CA 1.358 57.397 56.048 -0.015 0.000 1.315 195 H CB 0.198 29.960 29.762 -0.001 0.000 1.382 195 H HN 0.582 nan 8.280 nan 0.000 0.523 196 N N 0.108 118.870 118.700 0.103 0.000 2.143 196 N HA -0.050 4.690 4.740 0.001 0.000 0.222 196 N C 1.641 177.116 175.510 -0.058 0.000 1.264 196 N CA 0.005 53.086 53.050 0.053 0.000 0.897 196 N CB 0.751 39.313 38.487 0.125 0.000 1.092 196 N HN 0.039 nan 8.380 nan 0.000 0.516 197 V N 1.670 121.560 119.914 -0.039 0.000 2.324 197 V HA -0.224 3.896 4.120 0.001 0.000 0.250 197 V C 2.197 178.341 176.094 0.084 0.000 1.060 197 V CA 1.510 63.785 62.300 -0.041 0.000 1.042 197 V CB -0.277 31.576 31.823 0.050 0.000 0.650 197 V HN 0.304 nan 8.190 nan 0.000 0.450 198 M N -0.622 119.073 119.600 0.158 0.000 2.374 198 M HA -0.082 4.399 4.480 0.001 0.000 0.264 198 M C 1.669 178.067 176.300 0.163 0.000 1.067 198 M CA 1.454 56.893 55.300 0.232 0.000 1.103 198 M CB -1.358 31.317 32.600 0.125 0.000 1.402 198 M HN 0.434 nan 8.290 nan 0.000 0.444 199 D N -0.067 120.378 120.400 0.075 0.000 2.183 199 D HA -0.071 4.570 4.640 0.001 0.000 0.203 199 D C 2.136 178.492 176.300 0.094 0.000 0.969 199 D CA 0.771 54.829 54.000 0.097 0.000 0.842 199 D CB 0.097 40.962 40.800 0.108 0.000 0.957 199 D HN 0.106 nan 8.370 nan 0.000 0.484 200 V N 0.250 120.089 119.914 -0.126 0.000 2.427 200 V HA -0.185 3.936 4.120 0.001 0.000 0.248 200 V C 1.793 177.832 176.094 -0.093 0.000 1.051 200 V CA 1.131 63.313 62.300 -0.198 0.000 1.048 200 V CB -0.544 31.009 31.823 -0.451 0.000 0.666 200 V HN 0.125 nan 8.190 nan 0.000 0.456 201 F N 0.517 120.464 119.950 -0.004 0.000 2.234 201 F HA -0.131 4.396 4.527 -0.000 0.000 0.299 201 F C 2.600 178.419 175.800 0.031 0.000 1.087 201 F CA 1.410 59.416 58.000 0.010 0.000 1.340 201 F CB -0.440 38.559 39.000 -0.002 0.000 1.031 201 F HN 0.168 nan 8.300 nan 0.000 0.500 202 Q N -0.470 119.459 119.800 0.215 0.000 2.123 202 Q HA -0.140 4.200 4.340 0.001 0.000 0.199 202 Q C 2.454 178.529 176.000 0.126 0.000 0.966 202 Q CA 1.626 57.518 55.803 0.148 0.000 0.845 202 Q CB -0.433 28.381 28.738 0.127 0.000 0.907 202 Q HN 0.478 nan 8.270 nan 0.000 0.439 203 S N 0.116 115.907 115.700 0.152 0.000 2.400 203 S HA -0.178 4.293 4.470 0.001 0.000 0.232 203 S C 2.171 176.821 174.600 0.082 0.000 1.025 203 S CA 1.169 59.445 58.200 0.127 0.000 0.993 203 S CB -0.708 62.627 63.200 0.226 0.000 0.808 203 S HN 0.394 nan 8.310 nan 0.000 0.478 204 C N 2.148 121.498 119.300 0.083 0.000 2.429 204 C HA -0.045 4.415 4.460 0.001 0.000 0.277 204 C C 2.577 177.605 174.990 0.064 0.000 1.262 204 C CA 0.836 59.894 59.018 0.066 0.000 1.733 204 C CB -1.269 26.522 27.740 0.085 0.000 2.010 204 C HN 0.611 nan 8.230 nan 0.000 0.483 205 D N 0.540 120.986 120.400 0.077 0.000 2.183 205 D HA -0.021 4.619 4.640 0.001 0.000 0.203 205 D C 1.860 178.187 176.300 0.045 0.000 0.969 205 D CA 0.986 55.021 54.000 0.059 0.000 0.842 205 D CB -0.270 40.567 40.800 0.062 0.000 0.957 205 D HN 0.466 nan 8.370 nan 0.000 0.484 206 L N 0.649 121.900 121.223 0.047 0.000 2.558 206 L HA 0.168 4.508 4.340 0.001 0.000 0.225 206 L C 0.982 177.864 176.870 0.020 0.000 1.128 206 L CA -0.290 54.570 54.840 0.034 0.000 0.868 206 L CB -0.030 42.051 42.059 0.036 0.000 1.006 206 L HN -0.166 nan 8.230 nan 0.000 0.454 207 A N 1.163 123.994 122.820 0.018 0.000 2.548 207 A HA 0.245 4.565 4.320 0.001 0.000 0.247 207 A C -0.101 177.485 177.584 0.003 0.000 1.067 207 A CA 0.181 52.219 52.037 0.001 0.000 0.757 207 A CB -0.154 18.846 19.000 -0.000 0.000 0.996 207 A HN 0.213 nan 8.150 nan 0.000 0.504 208 L N 2.844 124.066 121.223 -0.002 0.000 2.325 208 L HA 0.578 4.919 4.340 0.001 0.000 0.279 208 L C 0.694 177.573 176.870 0.014 0.000 1.054 208 L CA -0.404 54.446 54.840 0.016 0.000 0.804 208 L CB 1.372 43.447 42.059 0.027 0.000 1.200 208 L HN 0.889 nan 8.230 nan 0.000 0.436 209 R N 2.424 122.949 120.500 0.042 0.000 2.740 209 R HA 0.574 4.914 4.340 0.001 0.000 0.282 209 R C -1.858 174.532 176.300 0.151 0.000 0.969 209 R CA -0.551 55.580 56.100 0.051 0.000 0.918 209 R CB 1.966 32.271 30.300 0.009 0.000 1.175 209 R HN 0.451 nan 8.270 nan 0.000 0.464 210 F N 4.312 124.257 119.950 -0.008 0.000 2.569 210 F HA 0.600 5.128 4.527 0.000 0.000 0.312 210 F C -1.209 174.593 175.800 0.003 0.000 1.109 210 F CA -0.434 57.590 58.000 0.039 0.000 0.919 210 F CB 1.320 40.406 39.000 0.144 0.000 1.211 210 F HN 0.801 nan 8.300 nan 0.000 0.446 211 C N 3.738 122.519 119.300 -0.865 0.000 3.239 211 C HA 0.917 5.377 4.460 0.001 0.000 0.317 211 C C -1.393 173.067 174.990 -0.883 0.000 1.310 211 C CA -0.732 57.812 59.018 -0.790 0.000 1.371 211 C CB 1.215 28.754 27.740 -0.335 0.000 1.714 211 C HN 1.042 nan 8.230 nan 0.000 0.473 212 N N 0.173 118.516 118.700 -0.596 0.000 3.171 212 N HA 0.420 5.160 4.740 0.001 0.000 0.239 212 N C -1.802 173.513 175.510 -0.324 0.000 1.275 212 N CA -0.378 52.378 53.050 -0.491 0.000 0.920 212 N CB 1.705 39.825 38.487 -0.612 0.000 1.554 212 N HN 0.999 nan 8.380 nan 0.000 0.504 213 R N 2.552 122.895 120.500 -0.260 0.000 2.295 213 R HA 0.418 4.758 4.340 0.001 0.000 0.324 213 R C -1.088 175.112 176.300 -0.165 0.000 0.968 213 R CA -0.316 55.738 56.100 -0.076 0.000 0.837 213 R CB 0.349 30.675 30.300 0.043 0.000 1.133 213 R HN 0.531 nan 8.270 nan 0.000 0.450 214 Y N 2.552 122.905 120.300 0.087 0.000 2.352 214 Y HA 0.177 4.727 4.550 0.000 0.000 0.326 214 Y C 0.448 176.500 175.900 0.253 0.000 1.166 214 Y CA -0.409 57.745 58.100 0.090 0.000 1.182 214 Y CB 0.820 39.304 38.460 0.039 0.000 1.216 214 Y HN 0.654 nan 8.280 nan 0.000 0.474 215 W N 1.251 122.667 121.300 0.194 0.000 2.595 215 W HA 0.346 5.006 4.660 0.001 0.000 0.257 215 W C 0.194 176.779 176.519 0.110 0.000 1.267 215 W CA 0.420 57.835 57.345 0.116 0.000 1.300 215 W CB -0.496 29.017 29.460 0.088 0.000 1.120 215 W HN 0.482 nan 8.180 nan 0.000 0.618 216 A N -1.118 121.901 122.820 0.332 0.000 2.599 216 A HA 0.287 4.607 4.320 0.001 0.000 0.294 216 A C 0.657 178.311 177.584 0.117 0.000 1.055 216 A CA -0.293 51.864 52.037 0.200 0.000 0.683 216 A CB 0.626 19.728 19.000 0.170 0.000 1.278 216 A HN 0.031 nan 8.150 nan 0.000 0.412 217 E N 0.332 120.590 120.200 0.097 0.000 2.153 217 E HA -0.210 4.141 4.350 0.001 0.000 0.194 217 E C 1.579 178.130 176.600 -0.083 0.000 0.988 217 E CA 1.731 58.153 56.400 0.036 0.000 0.811 217 E CB -0.096 29.681 29.700 0.129 0.000 0.746 217 E HN 0.690 nan 8.360 nan 0.000 0.466 218 L N 1.289 122.479 121.223 -0.054 0.000 2.083 218 L HA -0.167 4.174 4.340 0.001 0.000 0.209 218 L C 2.208 178.952 176.870 -0.209 0.000 1.083 218 L CA 2.105 56.876 54.840 -0.116 0.000 0.752 218 L CB -0.342 41.679 42.059 -0.063 0.000 0.899 218 L HN 0.152 nan 8.230 nan 0.000 0.433 219 E N -0.758 119.346 120.200 -0.161 0.000 2.107 219 E HA -0.234 4.117 4.350 0.001 0.000 0.191 219 E C 2.198 178.574 176.600 -0.372 0.000 0.982 219 E CA 1.121 57.381 56.400 -0.233 0.000 0.809 219 E CB -0.153 29.547 29.700 0.001 0.000 0.756 219 E HN 0.490 nan 8.360 nan 0.000 0.459 220 L N 0.364 121.352 121.223 -0.392 0.000 2.012 220 L HA -0.185 4.155 4.340 0.001 0.000 0.210 220 L C 2.285 178.843 176.870 -0.521 0.000 1.073 220 L CA 1.355 55.852 54.840 -0.572 0.000 0.748 220 L CB -0.391 41.386 42.059 -0.469 0.000 0.891 220 L HN 0.043 nan 8.230 nan 0.000 0.431 221 V N -0.076 119.529 119.914 -0.515 0.000 2.307 221 V HA -0.264 3.856 4.120 0.001 0.000 0.245 221 V C 2.303 178.144 176.094 -0.421 0.000 1.045 221 V CA 1.928 63.881 62.300 -0.579 0.000 1.024 221 V CB -0.810 30.653 31.823 -0.601 0.000 0.651 221 V HN 0.500 nan 8.190 nan 0.000 0.449 222 N N -0.473 117.999 118.700 -0.379 0.000 2.188 222 N HA -0.107 4.633 4.740 0.001 0.000 0.184 222 N C 1.638 177.037 175.510 -0.185 0.000 1.018 222 N CA 1.600 54.449 53.050 -0.334 0.000 0.858 222 N CB -0.258 37.917 38.487 -0.520 0.000 0.989 222 N HN 0.690 nan 8.380 nan 0.000 0.426 223 H N -3.390 115.552 119.070 -0.213 0.000 3.170 223 H HA 0.128 4.685 4.556 0.001 0.000 0.264 223 H C 0.587 175.819 175.328 -0.160 0.000 1.113 223 H CA -0.179 55.775 56.048 -0.156 0.000 1.194 223 H CB 0.868 30.587 29.762 -0.072 0.000 1.553 223 H HN 0.102 nan 8.280 nan 0.000 0.538 224 Y N 0.490 120.598 120.300 -0.320 0.000 2.583 224 Y HA 0.060 4.610 4.550 0.000 0.000 0.270 224 Y C 1.813 177.548 175.900 -0.274 0.000 1.113 224 Y CA 0.152 58.079 58.100 -0.287 0.000 1.307 224 Y CB 0.025 38.235 38.460 -0.416 0.000 1.369 224 Y HN -0.082 nan 8.280 nan 0.000 0.506 225 I N 0.009 120.375 120.570 -0.340 0.000 2.133 225 I HA -0.232 3.938 4.170 0.001 0.000 0.238 225 I C 2.274 178.160 176.117 -0.385 0.000 1.074 225 I CA 1.787 62.866 61.300 -0.369 0.000 1.342 225 I CB -1.564 36.221 38.000 -0.359 0.000 1.053 225 I HN 0.196 nan 8.210 nan 0.000 0.404 226 S N 1.035 116.561 115.700 -0.290 0.000 2.371 226 S HA -0.042 4.429 4.470 0.001 0.000 0.224 226 S C -0.168 174.310 174.600 -0.203 0.000 1.029 226 S CA 1.081 59.168 58.200 -0.189 0.000 0.978 226 S CB -1.283 61.841 63.200 -0.125 0.000 0.833 226 S HN 0.323 nan 8.310 nan 0.000 0.466 227 P HA -0.025 nan 4.420 nan 0.000 0.218 227 P C 0.222 177.352 177.300 -0.284 0.000 1.148 227 P CA 1.107 64.085 63.100 -0.203 0.000 0.822 227 P CB -0.200 31.395 31.700 -0.176 0.000 0.784 228 N N -1.352 117.038 118.700 -0.516 0.000 2.236 228 N HA 0.337 5.077 4.740 0.001 0.000 0.196 228 N C 0.411 175.628 175.510 -0.489 0.000 1.114 228 N CA 0.512 53.158 53.050 -0.673 0.000 0.859 228 N CB 0.097 37.730 38.487 -1.423 0.000 0.982 228 N HN -0.109 nan 8.380 nan 0.000 0.493 229 A N -0.096 122.545 122.820 -0.300 0.000 2.872 229 A HA -0.238 4.082 4.320 0.001 0.000 0.273 229 A C -0.559 177.075 177.584 0.083 0.000 1.442 229 A CA 0.579 52.575 52.037 -0.068 0.000 0.801 229 A CB -2.557 16.449 19.000 0.010 0.000 1.031 229 A HN 0.328 nan 8.150 nan 0.000 0.582 230 Y N -0.289 119.955 120.300 -0.094 0.000 2.326 230 Y HA 0.467 5.017 4.550 0.001 0.000 0.333 230 Y C -1.387 174.425 175.900 -0.147 0.000 1.240 230 Y CA -2.065 55.931 58.100 -0.174 0.000 1.365 230 Y CB -0.038 38.170 38.460 -0.420 0.000 1.289 230 Y HN 0.300 nan 8.280 nan 0.000 0.548 231 P HA 0.184 nan 4.420 nan 0.000 0.278 231 P C -1.356 175.984 177.300 0.066 0.000 1.238 231 P CA 0.057 63.181 63.100 0.041 0.000 0.794 231 P CB 1.222 32.946 31.700 0.039 0.000 0.955 232 Y N 1.821 122.121 120.300 0.001 0.000 2.609 232 Y HA 0.560 5.111 4.550 0.000 0.000 0.336 232 Y C -1.877 174.080 175.900 0.095 0.000 1.129 232 Y CA -1.258 56.827 58.100 -0.025 0.000 1.040 232 Y CB 1.765 40.147 38.460 -0.131 0.000 1.310 232 Y HN 0.249 nan 8.280 nan 0.000 0.460 233 L N 5.514 126.305 121.223 -0.721 0.000 2.446 233 L HA 0.440 4.780 4.340 0.001 0.000 0.268 233 L C -1.117 175.267 176.870 -0.811 0.000 0.975 233 L CA -0.419 54.137 54.840 -0.474 0.000 0.848 233 L CB 0.703 42.560 42.059 -0.337 0.000 1.225 233 L HN 0.756 nan 8.230 nan 0.000 0.410 234 D N 2.895 123.133 120.400 -0.271 0.000 2.433 234 D HA 0.050 4.690 4.640 0.001 0.000 0.255 234 D C 1.251 177.425 176.300 -0.210 0.000 1.226 234 D CA -0.255 53.669 54.000 -0.127 0.000 1.015 234 D CB 0.758 41.725 40.800 0.278 0.000 1.091 234 D HN 0.577 nan 8.370 nan 0.000 0.527 235 I N -0.526 119.948 120.570 -0.160 0.000 2.454 235 I HA -0.194 3.976 4.170 0.001 0.000 0.254 235 I C 0.787 176.820 176.117 -0.140 0.000 1.156 235 I CA 0.838 62.006 61.300 -0.220 0.000 1.433 235 I CB -0.250 37.654 38.000 -0.160 0.000 1.082 235 I HN 0.307 nan 8.210 nan 0.000 0.432 236 N N 1.349 120.009 118.700 -0.065 0.000 2.370 236 N HA -0.037 4.704 4.740 0.001 0.000 0.198 236 N C 0.300 175.791 175.510 -0.033 0.000 1.156 236 N CA 0.062 53.091 53.050 -0.035 0.000 0.839 236 N CB 0.145 38.632 38.487 -0.001 0.000 0.989 236 N HN 0.253 nan 8.380 nan 0.000 0.468 237 N N 0.247 118.902 118.700 -0.076 0.000 2.829 237 N HA -0.259 4.481 4.740 0.001 0.000 0.250 237 N C -0.851 174.614 175.510 -0.076 0.000 1.090 237 N CA 0.538 53.531 53.050 -0.095 0.000 0.781 237 N CB -1.857 36.580 38.487 -0.083 0.000 1.124 237 N HN 0.562 nan 8.380 nan 0.000 0.559 238 H N -0.272 118.717 119.070 -0.137 0.000 2.580 238 H HA 0.537 5.093 4.556 0.001 0.000 0.322 238 H C -0.291 174.865 175.328 -0.287 0.000 1.082 238 H CA 0.197 56.114 56.048 -0.220 0.000 1.383 238 H CB 0.709 30.319 29.762 -0.253 0.000 1.450 238 H HN 0.123 nan 8.280 nan 0.000 0.505 239 S N 4.110 119.512 115.700 -0.496 0.000 2.499 239 S HA 0.224 4.694 4.470 0.001 0.000 0.279 239 S C -1.191 173.221 174.600 -0.313 0.000 1.219 239 S CA -0.386 57.643 58.200 -0.286 0.000 1.062 239 S CB 0.124 63.175 63.200 -0.249 0.000 0.978 239 S HN 0.473 nan 8.310 nan 0.000 0.489 240 Y N 0.951 121.292 120.300 0.069 0.000 2.468 240 Y HA 0.758 5.308 4.550 0.000 0.000 0.342 240 Y C 0.833 176.759 175.900 0.043 0.000 1.021 240 Y CA -0.308 57.850 58.100 0.095 0.000 1.079 240 Y CB 2.212 40.749 38.460 0.130 0.000 1.226 240 Y HN 0.887 nan 8.280 nan 0.000 0.460 241 G N -0.062 108.839 108.800 0.169 0.000 2.337 241 G HA2 0.374 4.334 3.960 0.001 0.000 0.298 241 G HA3 0.374 4.334 3.960 0.001 0.000 0.298 241 G C -2.473 172.472 174.900 0.074 0.000 1.335 241 G CA -0.917 44.248 45.100 0.107 0.000 0.875 241 G HN 0.467 nan 8.290 nan 0.000 0.579 242 V N 0.758 120.714 119.914 0.069 0.000 2.443 242 V HA 0.696 4.816 4.120 0.001 0.000 0.293 242 V C 0.722 176.843 176.094 0.046 0.000 1.021 242 V CA -0.197 62.135 62.300 0.053 0.000 0.848 242 V CB 1.080 32.939 31.823 0.059 0.000 0.998 242 V HN 1.715 nan 8.190 nan 0.000 0.424 243 A N 5.096 127.921 122.820 0.008 0.000 2.451 243 A HA 0.627 4.947 4.320 0.001 0.000 0.266 243 A C 0.618 178.183 177.584 -0.032 0.000 1.119 243 A CA 0.067 52.083 52.037 -0.034 0.000 0.786 243 A CB 0.186 19.149 19.000 -0.062 0.000 1.061 243 A HN 0.919 nan 8.150 nan 0.000 0.503 244 L N 2.299 123.487 121.223 -0.058 0.000 2.609 244 L HA 0.141 4.481 4.340 0.001 0.000 0.230 244 L C 1.440 178.265 176.870 -0.075 0.000 1.064 244 L CA 0.229 55.063 54.840 -0.011 0.000 0.873 244 L CB 0.121 42.245 42.059 0.108 0.000 1.139 244 L HN 0.643 nan 8.230 nan 0.000 0.490 245 S N 1.678 117.212 115.700 -0.276 0.000 2.457 245 S HA 0.016 4.486 4.470 0.001 0.000 0.294 245 S C 0.940 175.462 174.600 -0.130 0.000 1.201 245 S CA 0.123 58.159 58.200 -0.274 0.000 1.112 245 S CB -0.679 62.144 63.200 -0.629 0.000 1.018 245 S HN 0.486 nan 8.310 nan 0.000 0.511 246 N N 2.470 121.143 118.700 -0.044 0.000 2.741 246 N HA -0.157 4.584 4.740 0.001 0.000 0.250 246 N C -0.757 174.744 175.510 -0.016 0.000 1.115 246 N CA 0.499 53.539 53.050 -0.018 0.000 0.724 246 N CB -0.327 38.146 38.487 -0.023 0.000 1.090 246 N HN 0.581 nan 8.380 nan 0.000 0.558 247 R N 0.594 121.088 120.500 -0.010 0.000 2.873 247 R HA 0.429 4.769 4.340 0.001 0.000 0.264 247 R C 0.077 176.394 176.300 0.029 0.000 1.026 247 R CA -0.518 55.583 56.100 0.000 0.000 1.002 247 R CB 0.707 31.000 30.300 -0.011 0.000 1.174 247 R HN 0.226 nan 8.270 nan 0.000 0.488 248 Q N 0.000 119.816 119.800 0.026 0.000 2.315 248 Q HA 0.000 4.340 4.340 0.001 0.000 0.214 248 Q CA 0.000 55.827 55.803 0.040 0.000 1.022 248 Q CB 0.000 28.753 28.738 0.025 0.000 1.108 248 Q HN 0.000 nan 8.270 nan 0.000 0.481