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 2f9w_1_A DATA FIRST_RESID 0 DATA SEQUENCE SXILELDCGN SLIKWRVIEG AARSVAGGLA ESDDALVEQL TSQQALPVRA DATA SEQUENCE CRLVSVRSEQ ETSQLVARLE QLFPVSALVA SSGKQLAGVR NGYLDYQRLG DATA SEQUENCE LDRWLALVAA HHLAKKACLV IDLGTAVTSD LVAADGVHLG GYICPGXTLX DATA SEQUENCE RSQLRTHTRR IRYDDAEARR ALASLQPGQA TAEAVERGCL LXLRGFVREQ DATA SEQUENCE YAXACELLGP DCEIFLTGGD AELVRDELAG ARIXPDLVFV GLALACPIE 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 0 S HA 0.000 nan 4.470 nan 0.000 0.327 0 S C 0.000 174.580 174.600 -0.033 0.000 1.055 0 S CA 0.000 58.188 58.200 -0.021 0.000 1.107 0 S CB 0.000 63.190 63.200 -0.017 0.000 0.593 3 L N 6.264 127.398 121.223 -0.149 0.000 2.275 3 L HA 0.577 4.917 4.340 0.001 0.000 0.288 3 L C -0.497 176.322 176.870 -0.084 0.000 1.046 3 L CA 0.544 55.301 54.840 -0.138 0.000 0.805 3 L CB 0.927 42.853 42.059 -0.222 0.000 1.193 3 L HN 0.506 nan 8.230 nan 0.000 0.426 4 E N 5.252 125.387 120.200 -0.110 0.000 2.238 4 E HA 0.662 5.012 4.350 0.001 0.000 0.267 4 E C -1.521 175.120 176.600 0.068 0.000 0.887 4 E CA -0.781 55.540 56.400 -0.131 0.000 0.769 4 E CB 2.310 31.697 29.700 -0.523 0.000 1.187 4 E HN 0.421 nan 8.360 nan 0.000 0.416 5 L N 1.478 122.881 121.223 0.300 0.000 2.409 5 L HA 0.396 4.736 4.340 0.001 0.000 0.262 5 L C -0.926 176.199 176.870 0.426 0.000 0.992 5 L CA -0.719 54.376 54.840 0.424 0.000 0.817 5 L CB 1.883 44.101 42.059 0.265 0.000 1.350 5 L HN 0.408 nan 8.230 nan 0.000 0.411 6 D N 0.857 121.439 120.400 0.303 0.000 2.446 6 D HA 0.363 5.003 4.640 0.001 0.000 0.251 6 D C -1.299 175.046 176.300 0.075 0.000 1.137 6 D CA -0.259 53.775 54.000 0.056 0.000 0.890 6 D CB 0.978 41.638 40.800 -0.233 0.000 1.071 6 D HN 0.505 nan 8.370 nan 0.000 0.528 7 C N 3.708 123.053 119.300 0.075 0.000 2.281 7 C HA 0.854 5.315 4.460 0.001 0.000 0.336 7 C C 1.175 176.189 174.990 0.039 0.000 1.217 7 C CA -0.662 58.397 59.018 0.068 0.000 1.730 7 C CB -0.016 27.766 27.740 0.070 0.000 2.338 7 C HN 0.626 nan 8.230 nan 0.000 0.521 8 G N 2.793 111.614 108.800 0.036 0.000 2.613 8 G HA2 0.292 4.253 3.960 0.001 0.000 0.303 8 G HA3 0.292 4.253 3.960 0.001 0.000 0.303 8 G C 0.383 175.299 174.900 0.026 0.000 1.312 8 G CA -0.494 44.620 45.100 0.022 0.000 1.036 8 G HN 0.707 nan 8.290 nan 0.000 0.513 9 N N -0.922 117.789 118.700 0.019 0.000 2.300 9 N HA -0.030 4.710 4.740 0.001 0.000 0.179 9 N C 2.045 177.569 175.510 0.022 0.000 1.016 9 N CA 1.253 54.314 53.050 0.018 0.000 0.876 9 N CB 0.266 38.761 38.487 0.013 0.000 0.979 9 N HN 0.305 nan 8.380 nan 0.000 0.432 10 S N -0.457 115.257 115.700 0.024 0.000 2.527 10 S HA 0.263 4.733 4.470 0.001 0.000 0.227 10 S C -0.044 174.577 174.600 0.036 0.000 1.059 10 S CA 0.140 58.356 58.200 0.027 0.000 0.919 10 S CB 0.612 63.826 63.200 0.024 0.000 0.805 10 S HN -0.017 nan 8.310 nan 0.000 0.500 11 L N 0.711 121.958 121.223 0.039 0.000 2.350 11 L HA 0.607 4.947 4.340 0.001 0.000 0.260 11 L C -1.061 175.851 176.870 0.071 0.000 1.015 11 L CA -0.477 54.396 54.840 0.055 0.000 0.821 11 L CB 1.598 43.686 42.059 0.049 0.000 1.370 11 L HN 0.070 nan 8.230 nan 0.000 0.416 12 I N 1.544 122.179 120.570 0.108 0.000 2.439 12 I HA 0.389 4.560 4.170 0.001 0.000 0.285 12 I C -0.475 175.772 176.117 0.216 0.000 1.021 12 I CA -0.664 60.726 61.300 0.150 0.000 1.091 12 I CB 1.717 39.814 38.000 0.162 0.000 1.242 12 I HN 0.475 nan 8.210 nan 0.000 0.439 13 K N 8.061 128.578 120.400 0.195 0.000 2.185 13 K HA 0.439 4.759 4.320 0.001 0.000 0.269 13 K C -1.386 175.445 176.600 0.385 0.000 0.987 13 K CA -0.559 55.847 56.287 0.199 0.000 0.865 13 K CB 1.500 34.051 32.500 0.086 0.000 1.090 13 K HN 0.678 nan 8.250 nan 0.000 0.450 14 W N 3.560 124.980 121.300 0.201 0.000 3.031 14 W HA 0.604 5.264 4.660 0.000 0.000 0.337 14 W C -1.446 175.104 176.519 0.052 0.000 1.187 14 W CA -1.155 56.283 57.345 0.154 0.000 1.166 14 W CB 0.707 30.216 29.460 0.083 0.000 1.437 14 W HN 0.726 nan 8.180 nan 0.000 0.551 15 R N 0.351 120.871 120.500 0.033 0.000 2.664 15 R HA 0.684 5.025 4.340 0.001 0.000 0.266 15 R C -2.491 173.790 176.300 -0.031 0.000 1.046 15 R CA -0.901 55.074 56.100 -0.208 0.000 0.885 15 R CB 1.769 31.857 30.300 -0.354 0.000 1.254 15 R HN 0.265 nan 8.270 nan 0.000 0.465 16 V N 3.538 123.444 119.914 -0.013 0.000 2.448 16 V HA 0.485 4.606 4.120 0.001 0.000 0.295 16 V C 0.160 176.201 176.094 -0.089 0.000 1.025 16 V CA -0.699 61.582 62.300 -0.032 0.000 0.859 16 V CB 1.403 33.241 31.823 0.026 0.000 0.988 16 V HN 0.702 nan 8.190 nan 0.000 0.431 17 I N 1.087 121.589 120.570 -0.114 0.000 2.493 17 I HA 0.731 4.901 4.170 0.001 0.000 0.298 17 I C -0.305 175.769 176.117 -0.073 0.000 0.998 17 I CA -0.560 60.680 61.300 -0.100 0.000 1.137 17 I CB 1.903 39.831 38.000 -0.120 0.000 1.310 17 I HN 0.642 nan 8.210 nan 0.000 0.445 18 E N 4.280 124.447 120.200 -0.055 0.000 2.175 18 E HA 0.550 4.900 4.350 0.001 0.000 0.278 18 E C 0.438 177.016 176.600 -0.035 0.000 0.969 18 E CA 0.113 56.489 56.400 -0.041 0.000 0.796 18 E CB 1.409 31.091 29.700 -0.030 0.000 1.104 18 E HN 1.077 nan 8.360 nan 0.000 0.395 19 G N 2.941 111.722 108.800 -0.031 0.000 2.552 19 G HA2 -0.387 3.574 3.960 0.001 0.000 0.265 19 G HA3 -0.387 3.574 3.960 0.001 0.000 0.265 19 G C 0.835 175.718 174.900 -0.028 0.000 1.234 19 G CA 0.303 45.388 45.100 -0.025 0.000 0.944 19 G HN 0.848 nan 8.290 nan 0.000 0.568 20 A N -1.050 121.757 122.820 -0.021 0.000 1.902 20 A HA 0.457 4.777 4.320 0.001 0.000 0.217 20 A C 2.214 179.783 177.584 -0.026 0.000 1.181 20 A CA 4.012 56.038 52.037 -0.019 0.000 0.623 20 A CB -0.417 18.577 19.000 -0.009 0.000 0.818 20 A HN 2.630 nan 8.150 nan 0.000 0.443 21 A N -2.266 120.538 122.820 -0.028 0.000 2.446 21 A HA 0.341 4.661 4.320 0.001 0.000 0.218 21 A C 0.366 177.926 177.584 -0.039 0.000 1.200 21 A CA -0.252 51.764 52.037 -0.036 0.000 1.259 21 A CB -0.087 18.903 19.000 -0.015 0.000 1.136 21 A HN 0.296 nan 8.150 nan 0.000 0.450 22 R N 1.325 121.802 120.500 -0.038 0.000 2.242 22 R HA 0.391 4.731 4.340 0.001 0.000 0.334 22 R C -0.085 176.184 176.300 -0.052 0.000 1.071 22 R CA 0.305 56.384 56.100 -0.036 0.000 0.922 22 R CB 0.383 30.666 30.300 -0.027 0.000 1.023 22 R HN 0.280 nan 8.270 nan 0.000 0.458 23 S N 2.902 118.567 115.700 -0.059 0.000 2.528 23 S HA 0.111 4.581 4.470 0.001 0.000 0.277 23 S C 0.952 175.515 174.600 -0.063 0.000 1.297 23 S CA -0.635 57.517 58.200 -0.081 0.000 1.052 23 S CB 1.043 64.186 63.200 -0.094 0.000 0.917 23 S HN 0.562 nan 8.310 nan 0.000 0.492 24 V N 2.181 122.060 119.914 -0.058 0.000 3.477 24 V HA 0.802 4.922 4.120 0.001 0.000 0.297 24 V C 0.213 176.290 176.094 -0.028 0.000 1.433 24 V CA 0.437 62.716 62.300 -0.034 0.000 1.052 24 V CB -0.654 31.159 31.823 -0.018 0.000 0.895 24 V HN 1.018 nan 8.190 nan 0.000 0.438 25 A N -1.178 121.606 122.820 -0.061 0.000 2.590 25 A HA 0.878 5.198 4.320 0.001 0.000 0.294 25 A C -0.323 177.054 177.584 -0.345 0.000 1.046 25 A CA 0.077 52.066 52.037 -0.079 0.000 0.684 25 A CB 0.803 19.869 19.000 0.110 0.000 1.279 25 A HN 1.703 nan 8.150 nan 0.000 0.415 26 G N -1.170 107.198 108.800 -0.721 0.000 2.342 26 G HA2 0.914 4.874 3.960 0.001 0.000 0.297 26 G HA3 0.914 4.874 3.960 0.001 0.000 0.297 26 G C -0.259 173.838 174.900 -1.337 0.000 1.313 26 G CA 0.554 44.743 45.100 -1.518 0.000 0.830 26 G HN 2.576 nan 8.290 nan 0.000 0.506 27 G N -1.740 106.233 108.800 -1.378 0.000 2.320 27 G HA2 0.581 4.541 3.960 0.001 0.000 0.296 27 G HA3 0.581 4.541 3.960 0.001 0.000 0.296 27 G C -2.021 172.721 174.900 -0.264 0.000 1.306 27 G CA -0.750 44.031 45.100 -0.532 0.000 0.836 27 G HN 0.967 nan 8.290 nan 0.000 0.517 28 L N 0.540 121.775 121.223 0.019 0.000 2.356 28 L HA 0.743 5.083 4.340 0.001 0.000 0.277 28 L C 0.282 177.259 176.870 0.178 0.000 0.996 28 L CA -0.946 53.955 54.840 0.101 0.000 0.822 28 L CB 1.987 44.074 42.059 0.047 0.000 1.256 28 L HN 0.852 nan 8.230 nan 0.000 0.413 29 A N 2.373 125.321 122.820 0.214 0.000 2.303 29 A HA 0.478 4.799 4.320 0.001 0.000 0.320 29 A C 0.375 178.025 177.584 0.111 0.000 1.192 29 A CA -0.467 51.674 52.037 0.173 0.000 0.821 29 A CB 0.794 19.907 19.000 0.189 0.000 1.188 29 A HN 0.882 nan 8.150 nan 0.000 0.492 30 E N 0.886 121.135 120.200 0.082 0.000 2.489 30 E HA 0.072 4.422 4.350 0.001 0.000 0.193 30 E C 0.174 176.803 176.600 0.049 0.000 1.057 30 E CA 0.756 57.191 56.400 0.058 0.000 0.866 30 E CB 0.166 29.893 29.700 0.046 0.000 0.916 30 E HN 0.740 nan 8.360 nan 0.000 0.500 31 S N -1.140 114.592 115.700 0.052 0.000 2.565 31 S HA 0.183 4.653 4.470 0.001 0.000 0.269 31 S C -0.361 174.261 174.600 0.037 0.000 1.153 31 S CA -0.905 57.318 58.200 0.038 0.000 0.835 31 S CB 1.487 64.704 63.200 0.028 0.000 1.122 31 S HN -0.212 nan 8.310 nan 0.000 0.462 32 D N 1.015 121.430 120.400 0.024 0.000 2.144 32 D HA -0.026 4.614 4.640 0.001 0.000 0.199 32 D C 0.948 177.247 176.300 -0.001 0.000 0.984 32 D CA 1.460 55.468 54.000 0.013 0.000 0.834 32 D CB -0.118 40.687 40.800 0.007 0.000 0.955 32 D HN 0.582 nan 8.370 nan 0.000 0.465 33 D N 0.016 120.417 120.400 0.001 0.000 2.117 33 D HA -0.074 4.567 4.640 0.001 0.000 0.197 33 D C 2.022 178.321 176.300 -0.002 0.000 0.987 33 D CA 1.188 55.184 54.000 -0.007 0.000 0.829 33 D CB -0.372 40.426 40.800 -0.002 0.000 0.961 33 D HN 0.173 nan 8.370 nan 0.000 0.460 34 A N 0.472 123.302 122.820 0.016 0.000 1.933 34 A HA -0.121 4.200 4.320 0.001 0.000 0.218 34 A C 2.101 179.704 177.584 0.032 0.000 1.175 34 A CA 0.906 52.963 52.037 0.034 0.000 0.628 34 A CB -0.606 18.427 19.000 0.055 0.000 0.814 34 A HN 0.247 nan 8.150 nan 0.000 0.444 35 L N 0.037 121.270 121.223 0.016 0.000 1.994 35 L HA -0.104 4.236 4.340 0.001 0.000 0.208 35 L C 2.391 179.186 176.870 -0.125 0.000 1.071 35 L CA 2.080 56.896 54.840 -0.039 0.000 0.745 35 L CB -0.699 41.342 42.059 -0.030 0.000 0.892 35 L HN 0.149 nan 8.230 nan 0.000 0.431 36 V N -0.050 119.809 119.914 -0.093 0.000 2.324 36 V HA -0.313 3.807 4.120 0.001 0.000 0.250 36 V C 2.663 178.695 176.094 -0.104 0.000 1.060 36 V CA 1.955 64.187 62.300 -0.114 0.000 1.042 36 V CB -0.827 30.945 31.823 -0.086 0.000 0.650 36 V HN 0.573 nan 8.190 nan 0.000 0.450 37 E N 0.287 120.453 120.200 -0.057 0.000 2.085 37 E HA -0.251 4.099 4.350 0.001 0.000 0.194 37 E C 2.240 178.827 176.600 -0.022 0.000 0.994 37 E CA 1.768 58.150 56.400 -0.031 0.000 0.801 37 E CB -0.294 29.406 29.700 -0.001 0.000 0.743 37 E HN 0.677 nan 8.360 nan 0.000 0.453 38 Q N -0.401 119.389 119.800 -0.017 0.000 2.046 38 Q HA -0.074 4.267 4.340 0.001 0.000 0.200 38 Q C 2.322 178.252 176.000 -0.117 0.000 0.975 38 Q CA 1.483 57.304 55.803 0.031 0.000 0.836 38 Q CB -0.130 28.711 28.738 0.171 0.000 0.896 38 Q HN 0.347 nan 8.270 nan 0.000 0.428 39 L N -0.005 121.029 121.223 -0.315 0.000 2.376 39 L HA -0.105 4.236 4.340 0.001 0.000 0.219 39 L C 2.103 178.923 176.870 -0.083 0.000 1.133 39 L CA 0.690 55.348 54.840 -0.303 0.000 0.816 39 L CB -0.323 41.577 42.059 -0.266 0.000 0.933 39 L HN 0.240 nan 8.230 nan 0.000 0.449 40 T N -0.838 113.657 114.554 -0.098 0.000 2.851 40 T HA -0.112 4.238 4.350 0.001 0.000 0.262 40 T C 2.119 176.810 174.700 -0.015 0.000 1.043 40 T CA 1.506 63.560 62.100 -0.078 0.000 1.140 40 T CB -0.048 68.775 68.868 -0.076 0.000 0.872 40 T HN 0.519 nan 8.240 nan 0.000 0.446 41 S N 1.035 116.743 115.700 0.015 0.000 2.447 41 S HA 0.002 4.472 4.470 0.001 0.000 0.233 41 S C 1.550 176.196 174.600 0.075 0.000 1.006 41 S CA 0.586 58.813 58.200 0.046 0.000 0.957 41 S CB -0.127 63.112 63.200 0.065 0.000 0.773 41 S HN 0.250 nan 8.310 nan 0.000 0.507 42 Q N 0.515 120.374 119.800 0.098 0.000 2.206 42 Q HA 0.293 4.633 4.340 0.001 0.000 0.265 42 Q C 0.828 176.931 176.000 0.172 0.000 0.866 42 Q CA -0.025 55.860 55.803 0.137 0.000 1.073 42 Q CB 0.494 29.354 28.738 0.204 0.000 1.165 42 Q HN 0.708 nan 8.270 nan 0.000 0.465 43 Q N -0.463 119.427 119.800 0.150 0.000 2.482 43 Q HA 0.097 4.437 4.340 0.001 0.000 0.209 43 Q C 1.241 177.342 176.000 0.170 0.000 0.961 43 Q CA 0.453 56.381 55.803 0.209 0.000 0.945 43 Q CB 0.377 29.126 28.738 0.018 0.000 1.012 43 Q HN 0.367 nan 8.270 nan 0.000 0.515 44 A N -0.117 122.772 122.820 0.114 0.000 2.169 44 A HA 0.141 4.461 4.320 0.001 0.000 0.212 44 A C 0.590 178.219 177.584 0.075 0.000 1.153 44 A CA -0.060 52.025 52.037 0.079 0.000 0.756 44 A CB 0.077 19.110 19.000 0.056 0.000 0.813 44 A HN 0.277 nan 8.150 nan 0.000 0.471 45 L N 1.172 122.446 121.223 0.084 0.000 2.397 45 L HA 0.218 4.559 4.340 0.001 0.000 0.271 45 L C -1.677 175.209 176.870 0.027 0.000 1.148 45 L CA -1.609 53.255 54.840 0.039 0.000 0.825 45 L CB 0.492 42.559 42.059 0.013 0.000 1.117 45 L HN 0.119 nan 8.230 nan 0.000 0.456 46 P HA 0.052 nan 4.420 nan 0.000 0.231 46 P C -0.317 176.962 177.300 -0.034 0.000 1.756 46 P CA -0.086 63.016 63.100 0.004 0.000 0.990 46 P CB -0.172 31.529 31.700 0.002 0.000 1.973 47 V N 2.813 122.679 119.914 -0.080 0.000 2.521 47 V HA 0.103 4.223 4.120 0.001 0.000 0.286 47 V C 1.600 177.653 176.094 -0.069 0.000 1.034 47 V CA 0.399 62.594 62.300 -0.175 0.000 1.045 47 V CB 0.415 31.916 31.823 -0.536 0.000 0.974 47 V HN 0.350 nan 8.190 nan 0.000 0.480 48 R N 2.566 123.031 120.500 -0.058 0.000 2.549 48 R HA 0.562 4.903 4.340 0.001 0.000 0.361 48 R C -0.012 176.277 176.300 -0.017 0.000 0.969 48 R CA 0.193 56.284 56.100 -0.015 0.000 1.158 48 R CB 1.369 31.665 30.300 -0.007 0.000 1.456 48 R HN 0.739 nan 8.270 nan 0.000 0.540 49 A N 0.093 122.888 122.820 -0.042 0.000 2.606 49 A HA 0.675 4.995 4.320 0.001 0.000 0.293 49 A C -1.582 175.975 177.584 -0.045 0.000 1.082 49 A CA -0.667 51.352 52.037 -0.030 0.000 0.685 49 A CB 1.996 20.978 19.000 -0.030 0.000 1.284 49 A HN 0.186 nan 8.150 nan 0.000 0.408 50 C N 0.956 120.244 119.300 -0.020 0.000 2.985 50 C HA 0.894 5.354 4.460 0.001 0.000 0.332 50 C C -1.147 173.848 174.990 0.007 0.000 1.164 50 C CA -0.510 58.499 59.018 -0.015 0.000 1.347 50 C CB 1.123 28.868 27.740 0.008 0.000 1.764 50 C HN 1.258 nan 8.230 nan 0.000 0.489 51 R N 3.873 124.383 120.500 0.016 0.000 2.698 51 R HA 0.930 5.271 4.340 0.001 0.000 0.275 51 R C -1.590 174.758 176.300 0.079 0.000 1.001 51 R CA -0.786 55.338 56.100 0.040 0.000 0.896 51 R CB 1.396 31.713 30.300 0.030 0.000 1.218 51 R HN 0.777 nan 8.270 nan 0.000 0.462 52 L N -1.190 120.090 121.223 0.095 0.000 2.622 52 L HA 0.808 5.148 4.340 0.001 0.000 0.258 52 L C -1.530 175.405 176.870 0.108 0.000 0.996 52 L CA -1.084 53.835 54.840 0.131 0.000 0.858 52 L CB 1.802 43.933 42.059 0.120 0.000 1.449 52 L HN 0.511 nan 8.230 nan 0.000 0.411 53 V N 0.426 120.407 119.914 0.111 0.000 2.735 53 V HA 0.934 5.054 4.120 0.001 0.000 0.310 53 V C -0.832 175.298 176.094 0.060 0.000 1.061 53 V CA 0.442 62.786 62.300 0.074 0.000 0.913 53 V CB 2.075 33.929 31.823 0.052 0.000 1.005 53 V HN 1.244 nan 8.190 nan 0.000 0.428 54 S N 3.103 118.831 115.700 0.047 0.000 2.546 54 S HA 0.591 5.061 4.470 0.001 0.000 0.274 54 S C -0.172 174.443 174.600 0.025 0.000 1.121 54 S CA 0.071 58.293 58.200 0.038 0.000 0.887 54 S CB 1.922 65.147 63.200 0.041 0.000 1.094 54 S HN 1.752 nan 8.310 nan 0.000 0.474 55 V N 1.587 121.512 119.914 0.018 0.000 3.380 55 V HA 0.540 4.661 4.120 0.001 0.000 0.307 55 V C 0.435 176.535 176.094 0.010 0.000 1.434 55 V CA -0.309 61.997 62.300 0.010 0.000 1.075 55 V CB -0.673 31.154 31.823 0.007 0.000 0.954 55 V HN 0.639 nan 8.190 nan 0.000 0.444 56 R N 1.793 122.302 120.500 0.015 0.000 2.580 56 R HA 0.563 4.904 4.340 0.001 0.000 0.267 56 R C 0.896 177.202 176.300 0.009 0.000 1.125 56 R CA 0.439 56.547 56.100 0.013 0.000 1.188 56 R CB 0.461 30.773 30.300 0.019 0.000 1.155 56 R HN 0.568 nan 8.270 nan 0.000 0.586 57 S N 0.035 115.740 115.700 0.007 0.000 2.576 57 S HA -0.050 4.420 4.470 0.001 0.000 0.272 57 S C 0.980 175.584 174.600 0.005 0.000 1.352 57 S CA -0.523 57.679 58.200 0.003 0.000 1.021 57 S CB 0.961 64.163 63.200 0.002 0.000 0.887 57 S HN 0.627 nan 8.310 nan 0.000 0.542 58 E N 0.626 120.827 120.200 0.002 0.000 2.110 58 E HA -0.202 4.148 4.350 0.001 0.000 0.193 58 E C 2.029 178.633 176.600 0.006 0.000 0.988 58 E CA 1.525 57.927 56.400 0.004 0.000 0.804 58 E CB -0.331 29.369 29.700 -0.000 0.000 0.745 58 E HN 0.903 nan 8.360 nan 0.000 0.458 59 Q N 0.348 120.150 119.800 0.004 0.000 2.046 59 Q HA -0.154 4.186 4.340 0.001 0.000 0.200 59 Q C 1.835 177.839 176.000 0.007 0.000 0.975 59 Q CA 1.460 57.266 55.803 0.005 0.000 0.836 59 Q CB 0.053 28.793 28.738 0.002 0.000 0.896 59 Q HN 0.274 nan 8.270 nan 0.000 0.428 60 E N -0.511 119.694 120.200 0.008 0.000 2.150 60 E HA -0.130 4.220 4.350 0.001 0.000 0.193 60 E C 1.923 178.533 176.600 0.015 0.000 0.985 60 E CA 1.527 57.934 56.400 0.011 0.000 0.814 60 E CB 0.085 29.792 29.700 0.012 0.000 0.752 60 E HN 0.371 nan 8.360 nan 0.000 0.466 61 T N 0.361 114.925 114.554 0.017 0.000 2.777 61 T HA -0.088 4.262 4.350 0.001 0.000 0.266 61 T C 2.122 176.835 174.700 0.022 0.000 1.040 61 T CA 1.123 63.237 62.100 0.023 0.000 1.141 61 T CB -0.099 68.784 68.868 0.024 0.000 0.868 61 T HN 0.033 nan 8.240 nan 0.000 0.444 62 S N 1.576 117.286 115.700 0.016 0.000 2.382 62 S HA -0.123 4.347 4.470 0.001 0.000 0.228 62 S C 2.215 176.822 174.600 0.012 0.000 1.027 62 S CA 0.968 59.176 58.200 0.014 0.000 0.991 62 S CB -0.303 62.903 63.200 0.010 0.000 0.823 62 S HN 0.562 nan 8.310 nan 0.000 0.469 63 Q N 0.173 119.979 119.800 0.009 0.000 2.170 63 Q HA -0.064 4.276 4.340 0.001 0.000 0.203 63 Q C 2.199 178.203 176.000 0.006 0.000 0.976 63 Q CA 0.959 56.766 55.803 0.005 0.000 0.858 63 Q CB -0.284 28.456 28.738 0.004 0.000 0.907 63 Q HN 0.371 nan 8.270 nan 0.000 0.433 64 L N -0.027 121.204 121.223 0.013 0.000 2.044 64 L HA -0.117 4.223 4.340 0.001 0.000 0.205 64 L C 2.104 178.986 176.870 0.020 0.000 1.075 64 L CA 1.318 56.168 54.840 0.017 0.000 0.747 64 L CB -0.470 41.606 42.059 0.029 0.000 0.903 64 L HN -0.045 nan 8.230 nan 0.000 0.435 65 V N 0.389 120.318 119.914 0.025 0.000 2.287 65 V HA -0.342 3.779 4.120 0.001 0.000 0.248 65 V C 2.819 178.926 176.094 0.021 0.000 1.053 65 V CA 1.818 64.136 62.300 0.029 0.000 1.027 65 V CB -1.470 30.370 31.823 0.028 0.000 0.646 65 V HN 0.619 nan 8.190 nan 0.000 0.447 66 A N -0.059 122.768 122.820 0.011 0.000 1.933 66 A HA -0.248 4.072 4.320 0.001 0.000 0.218 66 A C 2.299 179.879 177.584 -0.006 0.000 1.175 66 A CA 2.068 54.107 52.037 0.003 0.000 0.628 66 A CB -0.519 18.481 19.000 -0.000 0.000 0.814 66 A HN 0.458 nan 8.150 nan 0.000 0.444 67 R N -0.024 120.470 120.500 -0.009 0.000 2.081 67 R HA 0.009 4.349 4.340 0.001 0.000 0.235 67 R C 1.882 178.161 176.300 -0.035 0.000 1.131 67 R CA 1.492 57.576 56.100 -0.027 0.000 0.960 67 R CB -0.675 29.611 30.300 -0.024 0.000 0.856 67 R HN 0.538 nan 8.270 nan 0.000 0.436 68 L N 0.047 121.270 121.223 0.001 0.000 2.056 68 L HA -0.084 4.256 4.340 0.001 0.000 0.207 68 L C 1.815 178.715 176.870 0.050 0.000 1.078 68 L CA 1.459 56.324 54.840 0.042 0.000 0.749 68 L CB -0.440 41.671 42.059 0.087 0.000 0.901 68 L HN 0.266 nan 8.230 nan 0.000 0.433 69 E N -0.235 119.986 120.200 0.035 0.000 2.515 69 E HA -0.190 4.160 4.350 0.001 0.000 0.201 69 E C 1.707 178.302 176.600 -0.007 0.000 1.071 69 E CA 0.396 56.816 56.400 0.033 0.000 0.880 69 E CB 0.076 29.791 29.700 0.025 0.000 0.828 69 E HN 0.576 nan 8.360 nan 0.000 0.540 70 Q N -0.596 119.174 119.800 -0.050 0.000 2.378 70 Q HA 0.138 4.478 4.340 0.001 0.000 0.229 70 Q C 1.813 177.710 176.000 -0.171 0.000 0.882 70 Q CA 0.094 55.846 55.803 -0.085 0.000 0.936 70 Q CB 0.609 29.300 28.738 -0.077 0.000 1.092 70 Q HN 0.257 nan 8.270 nan 0.000 0.535 71 L N -0.773 120.284 121.223 -0.276 0.000 2.354 71 L HA 0.206 4.546 4.340 0.001 0.000 0.212 71 L C -0.238 176.086 176.870 -0.910 0.000 1.091 71 L CA 0.409 54.872 54.840 -0.628 0.000 0.828 71 L CB 0.441 42.004 42.059 -0.826 0.000 0.973 71 L HN 0.025 nan 8.230 nan 0.000 0.461 72 F N -0.849 119.074 119.950 -0.044 0.000 2.588 72 F HA 0.380 4.908 4.527 0.000 0.000 0.310 72 F C -2.253 173.532 175.800 -0.025 0.000 1.082 72 F CA -2.615 55.364 58.000 -0.035 0.000 0.929 72 F CB 0.905 39.881 39.000 -0.040 0.000 1.254 72 F HN -0.290 nan 8.300 nan 0.000 0.455 73 P HA 0.184 nan 4.420 nan 0.000 0.249 73 P C -0.929 176.420 177.300 0.082 0.000 1.737 73 P CA 0.202 63.355 63.100 0.089 0.000 1.128 73 P CB 0.173 31.913 31.700 0.067 0.000 1.942 74 V N -1.022 118.943 119.914 0.084 0.000 3.159 74 V HA 0.665 4.785 4.120 0.001 0.000 0.308 74 V C -0.416 175.705 176.094 0.045 0.000 1.190 74 V CA -1.004 61.331 62.300 0.059 0.000 1.037 74 V CB 2.113 33.973 31.823 0.062 0.000 1.060 74 V HN 0.043 nan 8.190 nan 0.000 0.437 75 S N 2.018 117.737 115.700 0.032 0.000 2.406 75 S HA 0.741 5.212 4.470 0.001 0.000 0.224 75 S C 0.294 174.910 174.600 0.026 0.000 1.426 75 S CA 0.095 58.311 58.200 0.027 0.000 1.179 75 S CB 0.570 63.782 63.200 0.020 0.000 1.042 75 S HN 1.545 nan 8.310 nan 0.000 0.479 76 A N 3.594 126.434 122.820 0.033 0.000 2.565 76 A HA 0.317 4.637 4.320 0.001 0.000 0.237 76 A C 0.035 177.637 177.584 0.031 0.000 1.053 76 A CA 0.240 52.297 52.037 0.034 0.000 0.755 76 A CB -0.065 18.960 19.000 0.043 0.000 0.980 76 A HN 0.805 nan 8.150 nan 0.000 0.506 77 L N 3.034 124.276 121.223 0.031 0.000 2.309 77 L HA 0.486 4.827 4.340 0.001 0.000 0.282 77 L C -0.570 176.326 176.870 0.042 0.000 1.036 77 L CA -0.733 54.127 54.840 0.032 0.000 0.806 77 L CB 1.617 43.693 42.059 0.027 0.000 1.220 77 L HN 0.429 nan 8.230 nan 0.000 0.429 78 V N 2.512 122.452 119.914 0.043 0.000 2.448 78 V HA 0.489 4.609 4.120 0.001 0.000 0.295 78 V C 0.454 176.582 176.094 0.056 0.000 1.025 78 V CA -0.786 61.545 62.300 0.051 0.000 0.859 78 V CB 1.642 33.492 31.823 0.044 0.000 0.988 78 V HN 0.891 nan 8.190 nan 0.000 0.431 79 A N 4.356 127.215 122.820 0.066 0.000 2.483 79 A HA 0.643 4.963 4.320 0.001 0.000 0.238 79 A C 0.569 178.205 177.584 0.086 0.000 1.070 79 A CA 0.357 52.443 52.037 0.082 0.000 0.770 79 A CB 0.206 19.261 19.000 0.091 0.000 1.008 79 A HN 1.228 nan 8.150 nan 0.000 0.497 80 S N 0.935 116.699 115.700 0.105 0.000 2.661 80 S HA 0.713 5.183 4.470 0.001 0.000 0.285 80 S C -0.116 174.553 174.600 0.116 0.000 1.138 80 S CA -0.528 57.725 58.200 0.089 0.000 0.855 80 S CB 1.077 64.320 63.200 0.071 0.000 1.136 80 S HN 0.790 nan 8.310 nan 0.000 0.484 81 S N 0.004 115.736 115.700 0.053 0.000 2.576 81 S HA 0.626 5.097 4.470 0.001 0.000 0.272 81 S C 0.437 175.119 174.600 0.137 0.000 1.352 81 S CA 0.134 58.335 58.200 0.002 0.000 1.021 81 S CB 0.276 63.416 63.200 -0.100 0.000 0.887 81 S HN 1.265 nan 8.310 nan 0.000 0.542 82 G N 0.178 108.993 108.800 0.025 0.000 2.703 82 G HA2 0.394 4.355 3.960 0.001 0.000 0.294 82 G HA3 0.394 4.355 3.960 0.001 0.000 0.294 82 G C -0.274 174.432 174.900 -0.323 0.000 1.451 82 G CA -0.802 44.282 45.100 -0.027 0.000 0.869 82 G HN 0.528 nan 8.290 nan 0.000 0.516 83 K N -0.652 119.454 120.400 -0.490 0.000 2.296 83 K HA 0.041 4.362 4.320 0.001 0.000 0.200 83 K C 0.856 177.394 176.600 -0.103 0.000 1.048 83 K CA 1.050 57.074 56.287 -0.439 0.000 0.966 83 K CB 0.084 32.295 32.500 -0.481 0.000 0.754 83 K HN 0.703 nan 8.250 nan 0.000 0.466 84 Q N -0.048 119.796 119.800 0.074 0.000 2.472 84 Q HA 0.546 4.886 4.340 0.001 0.000 0.281 84 Q C -1.774 174.419 176.000 0.322 0.000 0.997 84 Q CA -1.107 54.854 55.803 0.263 0.000 0.828 84 Q CB 1.544 30.346 28.738 0.107 0.000 1.443 84 Q HN -0.045 nan 8.270 nan 0.000 0.390 85 L N 1.326 122.698 121.223 0.249 0.000 2.588 85 L HA 0.665 5.005 4.340 0.001 0.000 0.263 85 L C -0.691 176.145 176.870 -0.057 0.000 0.935 85 L CA 1.069 55.950 54.840 0.069 0.000 0.891 85 L CB 2.109 44.168 42.059 -0.001 0.000 1.318 85 L HN 1.122 nan 8.230 nan 0.000 0.409 86 A N 3.672 126.470 122.820 -0.036 0.000 2.745 86 A HA 0.204 4.524 4.320 0.001 0.000 0.296 86 A C 1.593 179.205 177.584 0.047 0.000 1.500 86 A CA 1.616 53.640 52.037 -0.021 0.000 0.766 86 A CB -2.248 16.684 19.000 -0.112 0.000 1.030 86 A HN 2.699 nan 8.150 nan 0.000 0.489 87 G N -3.778 105.050 108.800 0.047 0.000 2.159 87 G HA2 0.026 3.986 3.960 0.001 0.000 0.256 87 G HA3 0.026 3.986 3.960 0.001 0.000 0.256 87 G C 0.257 175.170 174.900 0.022 0.000 0.977 87 G CA 0.531 45.668 45.100 0.062 0.000 0.652 87 G HN 1.863 nan 8.290 nan 0.000 0.531 88 V N 0.540 120.453 119.914 -0.002 0.000 2.459 88 V HA 0.645 4.765 4.120 0.001 0.000 0.295 88 V C 0.607 176.787 176.094 0.144 0.000 1.029 88 V CA -0.873 61.402 62.300 -0.041 0.000 0.874 88 V CB 1.764 33.486 31.823 -0.168 0.000 0.985 88 V HN 0.420 nan 8.190 nan 0.000 0.438 89 R N 3.757 124.349 120.500 0.153 0.000 2.294 89 R HA 0.298 4.638 4.340 0.001 0.000 0.319 89 R C 0.148 176.634 176.300 0.311 0.000 0.984 89 R CA -0.572 55.652 56.100 0.207 0.000 0.861 89 R CB 0.696 31.053 30.300 0.095 0.000 1.104 89 R HN 0.808 nan 8.270 nan 0.000 0.451 90 N N 2.520 121.357 118.700 0.228 0.000 2.412 90 N HA -0.043 4.697 4.740 0.001 0.000 0.258 90 N C 0.355 175.987 175.510 0.202 0.000 1.236 90 N CA 0.604 53.691 53.050 0.062 0.000 0.882 90 N CB 1.406 39.644 38.487 -0.414 0.000 1.066 90 N HN 0.860 nan 8.380 nan 0.000 0.465 91 G N 2.923 111.974 108.800 0.418 0.000 3.088 91 G HA2 -0.010 3.950 3.960 0.001 0.000 0.217 91 G HA3 -0.010 3.950 3.960 0.001 0.000 0.217 91 G C 0.313 175.327 174.900 0.190 0.000 1.159 91 G CA -0.167 45.031 45.100 0.164 0.000 0.760 91 G HN 0.629 nan 8.290 nan 0.000 0.550 92 Y N 0.034 120.361 120.300 0.044 0.000 2.336 92 Y HA 0.127 4.677 4.550 0.001 0.000 0.331 92 Y C 1.585 177.483 175.900 -0.003 0.000 1.211 92 Y CA -1.305 56.795 58.100 0.000 0.000 1.346 92 Y CB 1.347 39.807 38.460 0.001 0.000 1.271 92 Y HN -0.093 nan 8.280 nan 0.000 0.538 93 L N 1.346 122.558 121.223 -0.019 0.000 2.042 93 L HA -0.195 4.145 4.340 0.001 0.000 0.210 93 L C 0.681 177.578 176.870 0.044 0.000 1.076 93 L CA 1.759 56.588 54.840 -0.019 0.000 0.749 93 L CB -0.370 41.637 42.059 -0.088 0.000 0.893 93 L HN 0.549 nan 8.230 nan 0.000 0.432 94 D N -1.741 118.691 120.400 0.053 0.000 2.464 94 D HA 0.052 4.692 4.640 0.001 0.000 0.243 94 D C 1.071 177.422 176.300 0.086 0.000 1.104 94 D CA -0.600 53.432 54.000 0.053 0.000 0.883 94 D CB 0.592 41.380 40.800 -0.019 0.000 1.050 94 D HN 0.248 nan 8.370 nan 0.000 0.524 95 Y N 2.594 122.893 120.300 -0.002 0.000 2.298 95 Y HA -0.218 4.332 4.550 0.001 0.000 0.287 95 Y C 1.413 177.218 175.900 -0.158 0.000 1.164 95 Y CA 1.405 59.443 58.100 -0.103 0.000 1.229 95 Y CB -0.540 37.806 38.460 -0.190 0.000 0.977 95 Y HN 0.354 nan 8.280 nan 0.000 0.538 96 Q N -0.031 119.269 119.800 -0.832 0.000 2.435 96 Q HA -0.013 4.328 4.340 0.001 0.000 0.207 96 Q C 1.800 177.634 176.000 -0.276 0.000 0.956 96 Q CA 0.397 55.813 55.803 -0.646 0.000 0.917 96 Q CB 0.020 28.356 28.738 -0.670 0.000 0.997 96 Q HN 0.423 nan 8.270 nan 0.000 0.497 97 R N 0.184 120.612 120.500 -0.121 0.000 2.200 97 R HA 0.067 4.408 4.340 0.001 0.000 0.208 97 R C 0.458 176.753 176.300 -0.007 0.000 1.033 97 R CA 0.045 56.164 56.100 0.032 0.000 1.000 97 R CB -0.379 30.036 30.300 0.191 0.000 0.906 97 R HN 0.163 nan 8.270 nan 0.000 0.462 98 L N 1.684 122.749 121.223 -0.263 0.000 2.462 98 L HA 0.210 4.550 4.340 0.001 0.000 0.272 98 L C 0.381 177.084 176.870 -0.277 0.000 1.166 98 L CA 0.017 54.491 54.840 -0.611 0.000 0.880 98 L CB 0.712 42.290 42.059 -0.802 0.000 1.142 98 L HN 0.132 nan 8.230 nan 0.000 0.473 99 G N 5.585 114.277 108.800 -0.181 0.000 2.265 99 G HA2 0.069 4.030 3.960 0.001 0.000 0.240 99 G HA3 0.069 4.030 3.960 0.001 0.000 0.240 99 G C 0.938 175.824 174.900 -0.023 0.000 1.270 99 G CA -0.365 44.694 45.100 -0.069 0.000 0.901 99 G HN 0.868 nan 8.290 nan 0.000 0.507 100 L N 1.667 122.898 121.223 0.014 0.000 2.191 100 L HA -0.079 4.261 4.340 0.001 0.000 0.212 100 L C 2.593 179.519 176.870 0.092 0.000 1.103 100 L CA 1.347 56.247 54.840 0.100 0.000 0.769 100 L CB -0.266 41.844 42.059 0.085 0.000 0.908 100 L HN 0.727 nan 8.230 nan 0.000 0.438 101 D N 0.147 120.565 120.400 0.030 0.000 2.117 101 D HA -0.209 4.431 4.640 0.001 0.000 0.198 101 D C 2.063 178.358 176.300 -0.008 0.000 0.982 101 D CA 1.152 55.147 54.000 -0.008 0.000 0.828 101 D CB -0.313 40.472 40.800 -0.024 0.000 0.967 101 D HN 0.252 nan 8.370 nan 0.000 0.464 102 R N -0.420 120.087 120.500 0.012 0.000 2.066 102 R HA -0.046 4.294 4.340 0.001 0.000 0.232 102 R C 2.390 178.699 176.300 0.015 0.000 1.131 102 R CA 1.296 57.400 56.100 0.006 0.000 0.955 102 R CB -0.615 29.686 30.300 0.001 0.000 0.851 102 R HN 0.380 nan 8.270 nan 0.000 0.432 103 W N 1.737 122.929 121.300 -0.179 0.000 2.333 103 W HA -0.228 4.432 4.660 0.000 0.000 0.316 103 W C 1.476 177.905 176.519 -0.150 0.000 1.215 103 W CA 1.315 58.543 57.345 -0.195 0.000 1.278 103 W CB -0.181 29.190 29.460 -0.148 0.000 1.154 103 W HN 0.077 nan 8.180 nan 0.000 0.486 104 L N 0.773 121.889 121.223 -0.179 0.000 2.131 104 L HA -0.196 4.144 4.340 0.001 0.000 0.210 104 L C 2.810 179.513 176.870 -0.278 0.000 1.092 104 L CA 1.307 55.961 54.840 -0.310 0.000 0.759 104 L CB -1.357 40.614 42.059 -0.147 0.000 0.903 104 L HN 0.028 nan 8.230 nan 0.000 0.435 105 A N 1.063 123.766 122.820 -0.194 0.000 1.873 105 A HA -0.171 4.149 4.320 0.001 0.000 0.215 105 A C 2.194 179.641 177.584 -0.229 0.000 1.186 105 A CA 1.709 53.639 52.037 -0.178 0.000 0.616 105 A CB -0.606 18.329 19.000 -0.108 0.000 0.823 105 A HN 0.436 nan 8.150 nan 0.000 0.442 106 L N -1.773 119.315 121.223 -0.224 0.000 2.141 106 L HA 0.013 4.353 4.340 0.001 0.000 0.209 106 L C 1.996 178.692 176.870 -0.289 0.000 1.094 106 L CA 1.524 56.230 54.840 -0.223 0.000 0.763 106 L CB -1.115 40.825 42.059 -0.198 0.000 0.908 106 L HN 0.024 nan 8.230 nan 0.000 0.437 107 V N 0.870 120.517 119.914 -0.444 0.000 2.307 107 V HA -0.185 3.936 4.120 0.001 0.000 0.245 107 V C 3.068 179.003 176.094 -0.266 0.000 1.045 107 V CA 1.677 63.697 62.300 -0.466 0.000 1.024 107 V CB -1.157 30.196 31.823 -0.784 0.000 0.651 107 V HN 0.619 nan 8.190 nan 0.000 0.449 108 A N 0.138 122.789 122.820 -0.281 0.000 1.908 108 A HA -0.176 4.144 4.320 0.001 0.000 0.218 108 A C 2.442 179.877 177.584 -0.247 0.000 1.181 108 A CA 2.293 54.212 52.037 -0.198 0.000 0.627 108 A CB -0.876 18.009 19.000 -0.191 0.000 0.818 108 A HN 0.573 nan 8.150 nan 0.000 0.445 109 A N -1.248 121.297 122.820 -0.457 0.000 1.865 109 A HA -0.267 4.053 4.320 0.001 0.000 0.217 109 A C 2.205 179.524 177.584 -0.441 0.000 1.191 109 A CA 1.882 53.365 52.037 -0.923 0.000 0.623 109 A CB -1.046 17.363 19.000 -0.985 0.000 0.826 109 A HN 0.758 nan 8.150 nan 0.000 0.444 110 H N -1.547 117.376 119.070 -0.245 0.000 2.389 110 H HA -0.194 4.362 4.556 0.000 0.000 0.299 110 H C 2.067 177.369 175.328 -0.043 0.000 1.081 110 H CA 2.104 58.101 56.048 -0.085 0.000 1.345 110 H CB -0.273 29.456 29.762 -0.055 0.000 1.393 110 H HN 0.750 nan 8.280 nan 0.000 0.520 111 H N 0.469 119.479 119.070 -0.100 0.000 2.387 111 H HA -0.081 4.476 4.556 0.001 0.000 0.299 111 H C 2.398 177.657 175.328 -0.115 0.000 1.099 111 H CA 1.887 57.876 56.048 -0.099 0.000 1.315 111 H CB -0.243 29.464 29.762 -0.093 0.000 1.380 111 H HN 0.287 nan 8.280 nan 0.000 0.513 112 L N -0.925 120.204 121.223 -0.157 0.000 2.162 112 L HA 0.088 4.429 4.340 0.001 0.000 0.205 112 L C 2.695 179.534 176.870 -0.052 0.000 1.086 112 L CA 0.824 55.596 54.840 -0.113 0.000 0.778 112 L CB -0.360 41.726 42.059 0.044 0.000 0.928 112 L HN 0.407 nan 8.230 nan 0.000 0.446 113 A N -1.493 121.324 122.820 -0.004 0.000 1.943 113 A HA -0.041 4.280 4.320 0.001 0.000 0.213 113 A C 1.124 178.626 177.584 -0.137 0.000 1.181 113 A CA 0.286 52.342 52.037 0.031 0.000 0.653 113 A CB 0.150 19.286 19.000 0.227 0.000 0.833 113 A HN 0.239 nan 8.150 nan 0.000 0.451 114 K N -0.850 119.329 120.400 -0.368 0.000 3.069 114 K HA -0.162 4.158 4.320 0.001 0.000 0.267 114 K C -0.356 176.098 176.600 -0.244 0.000 1.082 114 K CA 1.401 57.422 56.287 -0.444 0.000 0.782 114 K CB -1.754 30.611 32.500 -0.226 0.000 1.230 114 K HN 0.740 nan 8.250 nan 0.000 0.488 115 K N -1.278 119.017 120.400 -0.177 0.000 2.430 115 K HA 0.668 4.988 4.320 0.001 0.000 0.268 115 K C -0.662 176.024 176.600 0.144 0.000 1.043 115 K CA -0.414 55.885 56.287 0.020 0.000 0.899 115 K CB 1.552 34.070 32.500 0.031 0.000 1.472 115 K HN 0.078 nan 8.250 nan 0.000 0.451 116 A N 0.649 123.558 122.820 0.148 0.000 2.425 116 A HA 0.466 4.786 4.320 0.001 0.000 0.249 116 A C -0.117 177.576 177.584 0.182 0.000 1.084 116 A CA -0.146 51.995 52.037 0.172 0.000 0.781 116 A CB -0.611 18.456 19.000 0.111 0.000 1.019 116 A HN 0.763 nan 8.150 nan 0.000 0.490 117 C N 0.867 120.294 119.300 0.211 0.000 3.173 117 C HA 0.762 5.223 4.460 0.001 0.000 0.310 117 C C -0.837 174.287 174.990 0.224 0.000 1.306 117 C CA -1.031 58.136 59.018 0.248 0.000 1.426 117 C CB 0.452 28.436 27.740 0.405 0.000 1.800 117 C HN 1.051 nan 8.230 nan 0.000 0.470 118 L N 1.905 123.272 121.223 0.240 0.000 2.313 118 L HA 0.858 5.198 4.340 0.001 0.000 0.283 118 L C -0.760 176.265 176.870 0.258 0.000 1.013 118 L CA -0.280 54.685 54.840 0.209 0.000 0.816 118 L CB 1.527 43.685 42.059 0.164 0.000 1.236 118 L HN 0.725 nan 8.230 nan 0.000 0.419 119 V N 6.839 126.884 119.914 0.218 0.000 2.407 119 V HA 0.512 4.633 4.120 0.001 0.000 0.291 119 V C -0.121 176.083 176.094 0.184 0.000 1.018 119 V CA -0.384 62.037 62.300 0.202 0.000 0.842 119 V CB 1.333 33.218 31.823 0.103 0.000 0.996 119 V HN 0.628 nan 8.190 nan 0.000 0.426 120 I N 3.552 124.232 120.570 0.183 0.000 2.436 120 I HA 0.474 4.644 4.170 0.001 0.000 0.289 120 I C -0.931 175.273 176.117 0.145 0.000 1.010 120 I CA -0.413 60.998 61.300 0.185 0.000 1.098 120 I CB 2.157 40.271 38.000 0.190 0.000 1.266 120 I HN 0.484 nan 8.210 nan 0.000 0.434 121 D N 7.521 127.999 120.400 0.131 0.000 2.427 121 D HA 0.260 4.901 4.640 0.001 0.000 0.226 121 D C -0.781 175.566 176.300 0.078 0.000 1.076 121 D CA -0.388 53.660 54.000 0.081 0.000 0.849 121 D CB 1.200 42.031 40.800 0.051 0.000 1.052 121 D HN 0.199 nan 8.370 nan 0.000 0.515 122 L N 4.450 125.714 121.223 0.067 0.000 2.397 122 L HA 0.484 4.824 4.340 0.001 0.000 0.263 122 L C 1.080 177.967 176.870 0.029 0.000 1.136 122 L CA -0.157 54.716 54.840 0.054 0.000 1.019 122 L CB 0.008 42.104 42.059 0.061 0.000 1.352 122 L HN 0.436 nan 8.230 nan 0.000 0.420 123 G N 0.811 109.622 108.800 0.018 0.000 3.211 123 G HA2 0.322 4.282 3.960 0.001 0.000 0.167 123 G HA3 0.322 4.282 3.960 0.001 0.000 0.167 123 G C 0.778 175.681 174.900 0.005 0.000 1.212 123 G CA 0.126 45.231 45.100 0.009 0.000 0.928 123 G HN 0.291 nan 8.290 nan 0.000 0.607 124 T N 0.858 115.414 114.554 0.004 0.000 2.720 124 T HA 0.161 4.512 4.350 0.001 0.000 0.268 124 T C 1.107 175.805 174.700 -0.003 0.000 1.037 124 T CA 1.691 63.794 62.100 0.005 0.000 1.144 124 T CB -0.303 68.570 68.868 0.008 0.000 0.864 124 T HN 0.772 nan 8.240 nan 0.000 0.444 125 A N 0.301 123.117 122.820 -0.006 0.000 2.350 125 A HA 0.712 5.032 4.320 0.001 0.000 0.318 125 A C -0.888 176.685 177.584 -0.019 0.000 1.132 125 A CA -0.620 51.406 52.037 -0.017 0.000 0.811 125 A CB 1.553 20.548 19.000 -0.008 0.000 1.313 125 A HN 0.123 nan 8.150 nan 0.000 0.454 126 V N 1.062 120.947 119.914 -0.047 0.000 2.555 126 V HA 0.716 4.837 4.120 0.001 0.000 0.302 126 V C 0.163 176.262 176.094 0.009 0.000 1.038 126 V CA 0.060 62.337 62.300 -0.038 0.000 0.887 126 V CB 1.769 33.506 31.823 -0.144 0.000 0.991 126 V HN 1.198 nan 8.190 nan 0.000 0.434 127 T N 0.656 115.269 114.554 0.098 0.000 2.906 127 T HA 0.767 5.117 4.350 0.001 0.000 0.295 127 T C -0.676 174.183 174.700 0.264 0.000 1.061 127 T CA -0.774 61.427 62.100 0.169 0.000 1.000 127 T CB 1.918 70.856 68.868 0.118 0.000 1.103 127 T HN 0.654 nan 8.240 nan 0.000 0.486 128 S N 0.898 116.811 115.700 0.357 0.000 2.575 128 S HA 0.569 5.040 4.470 0.001 0.000 0.278 128 S C -2.089 172.725 174.600 0.356 0.000 1.139 128 S CA -0.678 57.747 58.200 0.374 0.000 0.954 128 S CB 1.156 64.635 63.200 0.466 0.000 1.054 128 S HN 0.787 nan 8.310 nan 0.000 0.483 129 D N 2.551 123.118 120.400 0.278 0.000 2.732 129 D HA 0.507 5.148 4.640 0.001 0.000 0.229 129 D C -1.361 175.096 176.300 0.263 0.000 1.152 129 D CA -0.377 53.800 54.000 0.294 0.000 0.854 129 D CB 1.952 42.905 40.800 0.255 0.000 1.590 129 D HN 0.339 nan 8.370 nan 0.000 0.468 130 L N 1.081 122.466 121.223 0.270 0.000 2.346 130 L HA 0.525 4.865 4.340 0.001 0.000 0.276 130 L C -0.453 176.557 176.870 0.234 0.000 1.006 130 L CA -0.852 54.113 54.840 0.209 0.000 0.817 130 L CB 2.048 44.197 42.059 0.150 0.000 1.272 130 L HN 0.114 nan 8.230 nan 0.000 0.421 131 V N 1.734 121.760 119.914 0.188 0.000 2.577 131 V HA 0.791 4.912 4.120 0.001 0.000 0.303 131 V C 0.191 176.358 176.094 0.122 0.000 1.042 131 V CA -0.993 61.401 62.300 0.156 0.000 0.872 131 V CB 1.603 33.501 31.823 0.124 0.000 0.998 131 V HN 0.882 nan 8.190 nan 0.000 0.423 132 A N 3.253 126.118 122.820 0.074 0.000 2.366 132 A HA 0.676 4.997 4.320 0.001 0.000 0.249 132 A C 1.628 179.277 177.584 0.107 0.000 1.084 132 A CA 0.404 52.484 52.037 0.072 0.000 0.794 132 A CB 0.445 19.469 19.000 0.040 0.000 1.034 132 A HN 1.523 nan 8.150 nan 0.000 0.491 133 A N 0.744 123.642 122.820 0.129 0.000 1.986 133 A HA -0.175 4.145 4.320 0.001 0.000 0.220 133 A C 1.399 179.127 177.584 0.241 0.000 1.171 133 A CA 2.074 54.224 52.037 0.190 0.000 0.640 133 A CB -0.618 18.449 19.000 0.112 0.000 0.811 133 A HN 0.906 nan 8.150 nan 0.000 0.451 134 D N -1.922 118.546 120.400 0.113 0.000 2.324 134 D HA 0.256 4.897 4.640 0.001 0.000 0.235 134 D C 1.108 177.391 176.300 -0.028 0.000 1.095 134 D CA 0.867 54.913 54.000 0.076 0.000 0.871 134 D CB -0.721 40.104 40.800 0.042 0.000 0.906 134 D HN 0.835 nan 8.370 nan 0.000 0.522 135 G N -0.502 108.143 108.800 -0.259 0.000 2.157 135 G HA2 -0.253 3.708 3.960 0.001 0.000 0.248 135 G HA3 -0.253 3.708 3.960 0.001 0.000 0.248 135 G C 0.104 174.848 174.900 -0.260 0.000 0.979 135 G CA 0.136 44.838 45.100 -0.664 0.000 0.650 135 G HN 0.372 nan 8.290 nan 0.000 0.529 136 V N 2.002 121.857 119.914 -0.099 0.000 2.389 136 V HA 0.403 4.523 4.120 0.001 0.000 0.264 136 V C 0.797 176.935 176.094 0.075 0.000 1.049 136 V CA -0.657 61.648 62.300 0.008 0.000 0.932 136 V CB 0.957 32.788 31.823 0.014 0.000 1.011 136 V HN 0.487 nan 8.190 nan 0.000 0.475 137 H N 5.197 124.287 119.070 0.032 0.000 2.975 137 H HA 0.181 4.737 4.556 0.001 0.000 0.303 137 H C 0.630 175.997 175.328 0.066 0.000 1.023 137 H CA -0.064 56.027 56.048 0.073 0.000 1.473 137 H CB 0.679 30.537 29.762 0.160 0.000 1.498 137 H HN 0.583 nan 8.280 nan 0.000 0.549 138 L N 4.303 125.429 121.223 -0.162 0.000 2.341 138 L HA 0.237 4.577 4.340 0.001 0.000 0.214 138 L C 1.396 178.033 176.870 -0.388 0.000 1.115 138 L CA 0.653 55.371 54.840 -0.203 0.000 0.820 138 L CB -0.423 41.593 42.059 -0.072 0.000 0.944 138 L HN 0.947 nan 8.230 nan 0.000 0.452 139 G N -1.077 107.244 108.800 -0.798 0.000 2.316 139 G HA2 0.300 4.260 3.960 0.001 0.000 0.349 139 G HA3 0.300 4.260 3.960 0.001 0.000 0.349 139 G C -0.714 174.095 174.900 -0.152 0.000 1.274 139 G CA -0.557 44.232 45.100 -0.518 0.000 1.018 139 G HN 0.365 nan 8.290 nan 0.000 0.486 140 G N -2.265 106.478 108.800 -0.095 0.000 2.650 140 G HA2 0.788 4.748 3.960 0.001 0.000 0.310 140 G HA3 0.788 4.748 3.960 0.001 0.000 0.310 140 G C -1.931 172.746 174.900 -0.371 0.000 1.270 140 G CA -0.306 44.725 45.100 -0.115 0.000 0.810 140 G HN 1.186 nan 8.290 nan 0.000 0.493 141 Y N -1.279 119.161 120.300 0.233 0.000 2.581 141 Y HA 0.781 5.331 4.550 0.001 0.000 0.345 141 Y C -0.042 175.974 175.900 0.193 0.000 1.036 141 Y CA -0.895 57.345 58.100 0.232 0.000 1.042 141 Y CB 2.510 41.172 38.460 0.335 0.000 1.289 141 Y HN 0.399 nan 8.280 nan 0.000 0.471 142 I N 2.556 123.300 120.570 0.290 0.000 2.569 142 I HA 0.648 4.818 4.170 0.001 0.000 0.290 142 I C -1.011 175.122 176.117 0.026 0.000 1.088 142 I CA -0.600 60.779 61.300 0.131 0.000 1.047 142 I CB 1.749 39.812 38.000 0.105 0.000 1.237 142 I HN 0.840 nan 8.210 nan 0.000 0.421 143 C N 4.000 123.240 119.300 -0.100 0.000 3.321 143 C HA 0.716 5.176 4.460 0.001 0.000 0.329 143 C C -2.884 172.012 174.990 -0.156 0.000 1.394 143 C CA -1.788 57.122 59.018 -0.179 0.000 1.291 143 C CB 1.799 29.296 27.740 -0.404 0.000 1.606 143 C HN 0.468 nan 8.230 nan 0.000 0.463 144 P HA 0.446 nan 4.420 nan 0.000 0.274 144 P C 0.058 177.302 177.300 -0.093 0.000 1.231 144 P CA 0.818 63.869 63.100 -0.082 0.000 0.790 144 P CB 0.760 32.429 31.700 -0.051 0.000 0.951 151 S N 0.856 116.569 115.700 0.021 0.000 2.359 151 S HA -0.240 4.230 4.470 0.001 0.000 0.224 151 S C 1.654 176.313 174.600 0.098 0.000 1.035 151 S CA 2.054 60.270 58.200 0.025 0.000 1.018 151 S CB -0.180 63.055 63.200 0.058 0.000 0.876 151 S HN 0.478 nan 8.310 nan 0.000 0.448 152 Q N -0.026 119.870 119.800 0.162 0.000 2.050 152 Q HA -0.090 4.250 4.340 0.001 0.000 0.202 152 Q C 2.271 178.365 176.000 0.156 0.000 0.980 152 Q CA 1.715 57.671 55.803 0.255 0.000 0.840 152 Q CB -0.230 28.574 28.738 0.110 0.000 0.898 152 Q HN 0.609 nan 8.270 nan 0.000 0.424 153 L N -0.086 121.186 121.223 0.082 0.000 2.056 153 L HA -0.132 4.209 4.340 0.001 0.000 0.207 153 L C 2.733 179.613 176.870 0.016 0.000 1.078 153 L CA 1.034 55.911 54.840 0.061 0.000 0.749 153 L CB -0.315 41.790 42.059 0.077 0.000 0.901 153 L HN 0.161 nan 8.230 nan 0.000 0.433 154 R N -0.717 119.753 120.500 -0.050 0.000 2.148 154 R HA -0.084 4.256 4.340 0.001 0.000 0.223 154 R C 2.108 178.303 176.300 -0.176 0.000 1.088 154 R CA 1.770 57.770 56.100 -0.165 0.000 0.985 154 R CB -0.034 30.069 30.300 -0.329 0.000 0.880 154 R HN 0.521 nan 8.270 nan 0.000 0.451 155 T N -4.010 110.418 114.554 -0.210 0.000 2.989 155 T HA 0.070 4.420 4.350 0.001 0.000 0.250 155 T C 1.337 175.814 174.700 -0.371 0.000 0.981 155 T CA -0.112 61.791 62.100 -0.329 0.000 0.980 155 T CB 0.047 68.625 68.868 -0.484 0.000 1.133 155 T HN 0.151 nan 8.240 nan 0.000 0.489 156 H N 2.592 121.648 119.070 -0.023 0.000 2.539 156 H HA 0.309 4.866 4.556 0.001 0.000 0.269 156 H C 1.056 176.381 175.328 -0.006 0.000 0.980 156 H CA 0.922 56.962 56.048 -0.012 0.000 1.152 156 H CB 0.089 29.845 29.762 -0.010 0.000 1.407 156 H HN 0.642 nan 8.280 nan 0.000 0.564 157 T N -2.558 112.028 114.554 0.053 0.000 2.927 157 T HA 0.409 4.759 4.350 0.001 0.000 0.286 157 T C 1.296 176.006 174.700 0.016 0.000 1.040 157 T CA -0.922 61.203 62.100 0.042 0.000 1.010 157 T CB 2.641 71.535 68.868 0.042 0.000 1.177 157 T HN 0.050 nan 8.240 nan 0.000 0.546 158 R N -0.187 120.324 120.500 0.018 0.000 2.075 158 R HA 0.213 4.553 4.340 0.001 0.000 0.220 158 R C 1.994 178.299 176.300 0.009 0.000 1.118 158 R CA 0.656 56.762 56.100 0.010 0.000 0.986 158 R CB -0.001 30.307 30.300 0.013 0.000 0.884 158 R HN 0.520 nan 8.270 nan 0.000 0.439 159 R N 0.313 120.823 120.500 0.018 0.000 2.507 159 R HA 0.308 4.649 4.340 0.001 0.000 0.298 159 R C -0.254 176.069 176.300 0.038 0.000 0.999 159 R CA -0.060 56.054 56.100 0.023 0.000 1.082 159 R CB 0.610 30.924 30.300 0.023 0.000 1.246 159 R HN 0.087 nan 8.270 nan 0.000 0.553 160 I N 2.385 122.980 120.570 0.041 0.000 2.306 160 I HA 0.289 4.460 4.170 0.001 0.000 0.288 160 I C -0.280 175.865 176.117 0.048 0.000 1.036 160 I CA -0.470 60.877 61.300 0.079 0.000 1.221 160 I CB 0.586 38.640 38.000 0.090 0.000 1.385 160 I HN -0.105 nan 8.210 nan 0.000 0.472 161 R N 6.816 127.375 120.500 0.097 0.000 2.604 161 R HA 0.612 4.953 4.340 0.001 0.000 0.281 161 R C -1.561 174.839 176.300 0.166 0.000 1.020 161 R CA -0.961 55.154 56.100 0.025 0.000 0.899 161 R CB 2.323 32.626 30.300 0.006 0.000 1.205 161 R HN 0.635 nan 8.270 nan 0.000 0.450 162 Y N -1.826 118.468 120.300 -0.009 0.000 2.598 162 Y HA 0.308 4.858 4.550 0.001 0.000 0.333 162 Y C -1.192 174.705 175.900 -0.006 0.000 1.196 162 Y CA -1.611 56.485 58.100 -0.006 0.000 1.145 162 Y CB 0.549 39.007 38.460 -0.003 0.000 1.349 162 Y HN 0.599 nan 8.280 nan 0.000 0.469 163 D N 0.308 120.792 120.400 0.141 0.000 2.451 163 D HA 0.228 4.869 4.640 0.001 0.000 0.259 163 D C 0.100 176.474 176.300 0.123 0.000 1.201 163 D CA -0.122 53.915 54.000 0.060 0.000 1.028 163 D CB 0.788 41.615 40.800 0.045 0.000 1.095 163 D HN 0.525 nan 8.370 nan 0.000 0.539 164 D N -0.552 119.884 120.400 0.061 0.000 2.178 164 D HA -0.095 4.545 4.640 0.001 0.000 0.201 164 D C 1.978 178.326 176.300 0.080 0.000 0.980 164 D CA 1.738 55.781 54.000 0.072 0.000 0.842 164 D CB -0.593 40.228 40.800 0.035 0.000 0.948 164 D HN 0.513 nan 8.370 nan 0.000 0.472 165 A N 1.584 124.442 122.820 0.064 0.000 1.858 165 A HA -0.213 4.107 4.320 0.001 0.000 0.216 165 A C 2.048 179.665 177.584 0.054 0.000 1.190 165 A CA 1.840 53.907 52.037 0.049 0.000 0.617 165 A CB -0.652 18.370 19.000 0.037 0.000 0.827 165 A HN 0.421 nan 8.150 nan 0.000 0.443 166 E N -0.080 120.164 120.200 0.074 0.000 2.268 166 E HA 0.038 4.388 4.350 0.001 0.000 0.195 166 E C 1.921 178.541 176.600 0.034 0.000 0.995 166 E CA 0.857 57.286 56.400 0.048 0.000 0.836 166 E CB -0.356 29.375 29.700 0.051 0.000 0.763 166 E HN 0.495 nan 8.360 nan 0.000 0.491 167 A N 2.128 125.027 122.820 0.131 0.000 1.898 167 A HA -0.121 4.199 4.320 0.001 0.000 0.216 167 A C 2.278 179.897 177.584 0.058 0.000 1.181 167 A CA 1.256 53.377 52.037 0.141 0.000 0.620 167 A CB -0.384 18.799 19.000 0.304 0.000 0.819 167 A HN 0.116 nan 8.150 nan 0.000 0.442 168 R N -0.679 119.854 120.500 0.055 0.000 2.066 168 R HA -0.055 4.286 4.340 0.001 0.000 0.232 168 R C 2.387 178.694 176.300 0.012 0.000 1.131 168 R CA 1.443 57.562 56.100 0.031 0.000 0.955 168 R CB -0.296 30.023 30.300 0.030 0.000 0.851 168 R HN 0.468 nan 8.270 nan 0.000 0.432 169 R N 0.275 120.779 120.500 0.006 0.000 2.148 169 R HA -0.029 4.311 4.340 0.001 0.000 0.227 169 R C 2.182 178.469 176.300 -0.021 0.000 1.103 169 R CA 1.026 57.122 56.100 -0.006 0.000 0.983 169 R CB -0.243 30.054 30.300 -0.005 0.000 0.874 169 R HN 0.197 nan 8.270 nan 0.000 0.451 170 A N 1.159 123.956 122.820 -0.037 0.000 2.019 170 A HA -0.076 4.245 4.320 0.001 0.000 0.219 170 A C 1.879 179.438 177.584 -0.042 0.000 1.164 170 A CA 0.953 52.952 52.037 -0.062 0.000 0.644 170 A CB -0.284 18.643 19.000 -0.122 0.000 0.805 170 A HN 0.197 nan 8.150 nan 0.000 0.449 171 L N -0.656 120.553 121.223 -0.023 0.000 2.645 171 L HA 0.068 4.408 4.340 0.001 0.000 0.235 171 L C 2.350 179.213 176.870 -0.011 0.000 1.150 171 L CA 0.309 55.140 54.840 -0.014 0.000 0.911 171 L CB -0.244 41.813 42.059 -0.002 0.000 1.077 171 L HN 0.421 nan 8.230 nan 0.000 0.438 172 A N -1.041 121.771 122.820 -0.014 0.000 2.168 172 A HA 0.026 4.347 4.320 0.001 0.000 0.215 172 A C 1.117 178.693 177.584 -0.012 0.000 1.152 172 A CA 0.805 52.835 52.037 -0.011 0.000 0.716 172 A CB 0.022 19.015 19.000 -0.011 0.000 0.794 172 A HN 0.341 nan 8.150 nan 0.000 0.465 173 S N -2.168 113.523 115.700 -0.015 0.000 2.570 173 S HA 0.594 5.064 4.470 0.001 0.000 0.270 173 S C -0.331 174.260 174.600 -0.016 0.000 1.149 173 S CA -0.590 57.601 58.200 -0.015 0.000 0.837 173 S CB 0.891 64.082 63.200 -0.016 0.000 1.124 173 S HN 0.169 nan 8.310 nan 0.000 0.465 174 L N 2.330 123.546 121.223 -0.013 0.000 2.808 174 L HA 0.308 4.649 4.340 0.001 0.000 0.246 174 L C 0.796 177.659 176.870 -0.011 0.000 1.153 174 L CA -0.127 54.706 54.840 -0.011 0.000 0.956 174 L CB 0.237 42.292 42.059 -0.006 0.000 1.270 174 L HN 0.616 nan 8.230 nan 0.000 0.528 175 Q N 0.962 120.754 119.800 -0.013 0.000 2.443 175 Q HA 0.185 4.525 4.340 0.001 0.000 0.232 175 Q C -2.055 173.936 176.000 -0.015 0.000 1.026 175 Q CA -1.797 53.999 55.803 -0.012 0.000 0.924 175 Q CB -0.215 28.516 28.738 -0.012 0.000 1.256 175 Q HN -0.059 nan 8.270 nan 0.000 0.519 176 P HA -0.083 nan 4.420 nan 0.000 0.261 176 P C -0.364 176.924 177.300 -0.021 0.000 1.173 176 P CA 0.448 63.539 63.100 -0.015 0.000 0.760 176 P CB 0.202 31.895 31.700 -0.011 0.000 0.783 177 G N 2.596 111.380 108.800 -0.027 0.000 2.467 177 G HA2 0.117 4.077 3.960 0.001 0.000 0.257 177 G HA3 0.117 4.077 3.960 0.001 0.000 0.257 177 G C 0.043 174.923 174.900 -0.033 0.000 1.227 177 G CA -0.375 44.702 45.100 -0.039 0.000 0.835 177 G HN 0.516 nan 8.290 nan 0.000 0.556 178 Q N -0.176 119.602 119.800 -0.035 0.000 2.155 178 Q HA 0.481 4.822 4.340 0.001 0.000 0.220 178 Q C 0.232 176.213 176.000 -0.031 0.000 0.819 178 Q CA -0.082 55.705 55.803 -0.027 0.000 1.032 178 Q CB 1.155 29.880 28.738 -0.021 0.000 1.151 178 Q HN 0.637 nan 8.270 nan 0.000 0.487 179 A N -0.833 121.959 122.820 -0.046 0.000 2.612 179 A HA 0.440 4.760 4.320 0.001 0.000 0.293 179 A C 0.495 178.031 177.584 -0.080 0.000 1.075 179 A CA -0.534 51.472 52.037 -0.052 0.000 0.680 179 A CB 0.953 19.918 19.000 -0.058 0.000 1.279 179 A HN 0.006 nan 8.150 nan 0.000 0.411 180 T N 1.208 115.724 114.554 -0.065 0.000 2.665 180 T HA -0.149 4.201 4.350 0.001 0.000 0.268 180 T C 2.228 176.768 174.700 -0.268 0.000 1.035 180 T CA 2.650 64.707 62.100 -0.072 0.000 1.151 180 T CB -0.444 68.447 68.868 0.038 0.000 0.862 180 T HN 1.178 nan 8.240 nan 0.000 0.438 181 A N 1.498 124.019 122.820 -0.498 0.000 1.940 181 A HA -0.188 4.132 4.320 0.001 0.000 0.219 181 A C 2.221 179.473 177.584 -0.552 0.000 1.176 181 A CA 1.836 53.220 52.037 -1.089 0.000 0.631 181 A CB -0.561 17.938 19.000 -0.836 0.000 0.814 181 A HN 0.621 nan 8.150 nan 0.000 0.446 182 E N -0.370 119.657 120.200 -0.290 0.000 2.047 182 E HA -0.065 4.285 4.350 0.001 0.000 0.191 182 E C 2.387 178.912 176.600 -0.126 0.000 0.987 182 E CA 0.870 57.170 56.400 -0.167 0.000 0.799 182 E CB -0.308 29.328 29.700 -0.106 0.000 0.752 182 E HN 0.611 nan 8.360 nan 0.000 0.449 183 A N 1.045 123.798 122.820 -0.110 0.000 1.908 183 A HA -0.159 4.161 4.320 0.001 0.000 0.218 183 A C 2.503 180.059 177.584 -0.047 0.000 1.181 183 A CA 1.363 53.364 52.037 -0.060 0.000 0.627 183 A CB -0.664 18.313 19.000 -0.038 0.000 0.818 183 A HN 0.112 nan 8.150 nan 0.000 0.445 184 V N -0.007 119.868 119.914 -0.067 0.000 2.283 184 V HA -0.159 3.961 4.120 0.001 0.000 0.243 184 V C 2.569 178.667 176.094 0.006 0.000 1.039 184 V CA 1.932 64.235 62.300 0.005 0.000 1.016 184 V CB -0.742 31.151 31.823 0.118 0.000 0.650 184 V HN 0.489 nan 8.190 nan 0.000 0.449 185 E N 0.520 120.688 120.200 -0.053 0.000 2.051 185 E HA -0.193 4.157 4.350 0.001 0.000 0.192 185 E C 2.391 178.985 176.600 -0.011 0.000 0.991 185 E CA 1.314 57.706 56.400 -0.014 0.000 0.799 185 E CB -0.294 29.375 29.700 -0.051 0.000 0.748 185 E HN 0.564 nan 8.360 nan 0.000 0.449 186 R N -0.084 120.397 120.500 -0.031 0.000 2.090 186 R HA -0.020 4.321 4.340 0.001 0.000 0.228 186 R C 2.493 178.790 176.300 -0.004 0.000 1.110 186 R CA 1.036 57.126 56.100 -0.017 0.000 0.973 186 R CB -0.472 29.812 30.300 -0.027 0.000 0.869 186 R HN 0.176 nan 8.270 nan 0.000 0.440 187 G N 0.701 109.500 108.800 -0.003 0.000 2.421 187 G HA2 -0.260 3.700 3.960 0.001 0.000 0.216 187 G HA3 -0.260 3.700 3.960 0.001 0.000 0.216 187 G C 1.456 176.367 174.900 0.017 0.000 1.171 187 G CA 0.913 46.018 45.100 0.008 0.000 0.775 187 G HN 0.329 nan 8.290 nan 0.000 0.543 188 C N -0.206 119.108 119.300 0.022 0.000 2.440 188 C HA 0.060 4.521 4.460 0.001 0.000 0.278 188 C C 2.676 177.681 174.990 0.025 0.000 1.295 188 C CA 0.624 59.658 59.018 0.026 0.000 1.738 188 C CB -0.862 26.900 27.740 0.036 0.000 1.987 188 C HN 0.427 nan 8.230 nan 0.000 0.492 189 L N 0.462 121.699 121.223 0.023 0.000 2.093 189 L HA 0.112 4.452 4.340 0.001 0.000 0.208 189 L C 1.245 178.132 176.870 0.029 0.000 1.085 189 L CA 1.477 56.332 54.840 0.025 0.000 0.755 189 L CB -0.784 41.286 42.059 0.018 0.000 0.904 189 L HN 0.246 nan 8.230 nan 0.000 0.435 193 R N 0.181 120.736 120.500 0.091 0.000 2.092 193 R HA 0.075 4.415 4.340 0.001 0.000 0.231 193 R C 1.866 178.208 176.300 0.070 0.000 1.119 193 R CA 1.469 57.610 56.100 0.069 0.000 0.970 193 R CB -0.569 29.753 30.300 0.036 0.000 0.864 193 R HN 0.543 nan 8.270 nan 0.000 0.440 194 G N 0.410 109.258 108.800 0.080 0.000 2.408 194 G HA2 -0.283 3.677 3.960 0.001 0.000 0.217 194 G HA3 -0.283 3.677 3.960 0.001 0.000 0.217 194 G C 1.239 176.189 174.900 0.082 0.000 1.150 194 G CA 0.231 45.370 45.100 0.066 0.000 0.776 194 G HN 0.297 nan 8.290 nan 0.000 0.542 195 F N 1.199 121.142 119.950 -0.011 0.000 2.134 195 F HA -0.069 4.459 4.527 0.001 0.000 0.299 195 F C 2.599 178.387 175.800 -0.020 0.000 1.097 195 F CA 1.285 59.268 58.000 -0.028 0.000 1.264 195 F CB -0.089 38.898 39.000 -0.022 0.000 1.001 195 F HN -0.005 nan 8.300 nan 0.000 0.479 196 V N 1.130 121.048 119.914 0.007 0.000 2.407 196 V HA -0.299 3.821 4.120 0.001 0.000 0.248 196 V C 2.439 178.474 176.094 -0.098 0.000 1.055 196 V CA 2.252 64.508 62.300 -0.072 0.000 1.049 196 V CB -0.682 31.171 31.823 0.050 0.000 0.662 196 V HN 0.311 nan 8.190 nan 0.000 0.455 197 R N -0.481 119.988 120.500 -0.052 0.000 2.115 197 R HA -0.099 4.241 4.340 0.001 0.000 0.230 197 R C 2.313 178.595 176.300 -0.030 0.000 1.111 197 R CA 1.018 57.114 56.100 -0.006 0.000 0.976 197 R CB -0.220 30.081 30.300 0.002 0.000 0.870 197 R HN 0.502 nan 8.270 nan 0.000 0.445 198 E N 0.633 120.749 120.200 -0.140 0.000 2.106 198 E HA -0.165 4.185 4.350 0.001 0.000 0.192 198 E C 2.058 178.498 176.600 -0.266 0.000 0.984 198 E CA 0.975 57.260 56.400 -0.192 0.000 0.806 198 E CB 0.044 29.597 29.700 -0.245 0.000 0.750 198 E HN 0.301 nan 8.360 nan 0.000 0.458 199 Q N -0.191 119.367 119.800 -0.404 0.000 2.079 199 Q HA -0.152 4.188 4.340 0.001 0.000 0.200 199 Q C 2.090 178.027 176.000 -0.105 0.000 0.974 199 Q CA 1.038 56.636 55.803 -0.342 0.000 0.840 199 Q CB -0.601 27.880 28.738 -0.429 0.000 0.898 199 Q HN 0.457 nan 8.270 nan 0.000 0.430 200 Y N 1.106 121.319 120.300 -0.145 0.000 2.181 200 Y HA -0.068 4.482 4.550 0.001 0.000 0.288 200 Y C 1.195 177.060 175.900 -0.058 0.000 1.146 200 Y CA 0.711 58.766 58.100 -0.074 0.000 1.164 200 Y CB -0.101 38.322 38.460 -0.062 0.000 0.982 200 Y HN 0.084 nan 8.280 nan 0.000 0.515 204 C N 0.492 119.612 119.300 -0.300 0.000 2.413 204 C HA -0.031 4.430 4.460 0.001 0.000 0.276 204 C C 2.535 177.440 174.990 -0.142 0.000 1.248 204 C CA 1.866 60.717 59.018 -0.279 0.000 1.742 204 C CB -0.708 26.790 27.740 -0.403 0.000 2.017 204 C HN 0.767 nan 8.230 nan 0.000 0.481 205 E N 0.586 120.716 120.200 -0.116 0.000 2.072 205 E HA -0.071 4.280 4.350 0.001 0.000 0.191 205 E C 1.967 178.544 176.600 -0.038 0.000 0.985 205 E CA 1.156 57.517 56.400 -0.064 0.000 0.801 205 E CB -0.176 29.494 29.700 -0.049 0.000 0.750 205 E HN 0.581 nan 8.360 nan 0.000 0.452 206 L N -0.650 120.555 121.223 -0.029 0.000 2.354 206 L HA 0.109 4.449 4.340 0.001 0.000 0.212 206 L C 1.708 178.578 176.870 -0.001 0.000 1.091 206 L CA 0.398 55.234 54.840 -0.007 0.000 0.828 206 L CB 0.071 42.136 42.059 0.010 0.000 0.973 206 L HN 0.135 nan 8.230 nan 0.000 0.461 207 L N -1.000 120.218 121.223 -0.008 0.000 2.701 207 L HA 0.444 4.785 4.340 0.001 0.000 0.238 207 L C 0.685 177.554 176.870 -0.003 0.000 1.106 207 L CA 0.104 54.949 54.840 0.009 0.000 0.898 207 L CB 0.380 42.456 42.059 0.028 0.000 1.188 207 L HN 0.258 nan 8.230 nan 0.000 0.508 208 G N 1.187 109.969 108.800 -0.030 0.000 2.650 208 G HA2 -0.121 3.840 3.960 0.001 0.000 0.686 208 G HA3 -0.121 3.840 3.960 0.001 0.000 0.686 208 G C -2.488 172.381 174.900 -0.051 0.000 1.205 208 G CA -0.466 44.615 45.100 -0.032 0.000 0.781 208 G HN -0.069 nan 8.290 nan 0.000 0.648 209 P HA 0.088 nan 4.420 nan 0.000 0.247 209 P C 0.438 177.745 177.300 0.011 0.000 1.225 209 P CA 1.309 64.383 63.100 -0.043 0.000 0.768 209 P CB 0.268 31.957 31.700 -0.018 0.000 1.020 210 D N -0.295 120.110 120.400 0.009 0.000 2.402 210 D HA 0.024 4.664 4.640 0.001 0.000 0.216 210 D C 0.304 176.622 176.300 0.030 0.000 1.128 210 D CA -0.295 53.718 54.000 0.022 0.000 0.833 210 D CB -0.315 40.495 40.800 0.016 0.000 0.971 210 D HN 0.150 nan 8.370 nan 0.000 0.503 211 C N 0.260 119.581 119.300 0.034 0.000 2.605 211 C HA 0.525 4.985 4.460 0.001 0.000 0.404 211 C C 0.584 175.612 174.990 0.062 0.000 1.284 211 C CA -1.100 57.952 59.018 0.056 0.000 2.199 211 C CB 0.856 28.630 27.740 0.057 0.000 2.647 211 C HN 0.135 nan 8.230 nan 0.000 0.604 212 E N 1.597 121.843 120.200 0.077 0.000 2.313 212 E HA 0.452 4.802 4.350 0.001 0.000 0.276 212 E C -0.305 176.314 176.600 0.031 0.000 1.031 212 E CA 0.038 56.443 56.400 0.008 0.000 0.857 212 E CB 1.137 30.859 29.700 0.036 0.000 1.040 212 E HN 0.686 nan 8.360 nan 0.000 0.408 213 I N 3.255 123.758 120.570 -0.111 0.000 2.378 213 I HA 0.300 4.470 4.170 0.001 0.000 0.291 213 I C -0.499 175.496 176.117 -0.205 0.000 0.992 213 I CA -0.607 60.678 61.300 -0.024 0.000 1.154 213 I CB 0.713 38.727 38.000 0.023 0.000 1.315 213 I HN 0.243 nan 8.210 nan 0.000 0.448 214 F N 6.471 126.451 119.950 0.050 0.000 2.482 214 F HA 0.598 5.125 4.527 0.001 0.000 0.331 214 F C -0.308 175.517 175.800 0.042 0.000 1.115 214 F CA -0.573 57.450 58.000 0.037 0.000 0.955 214 F CB 1.608 40.628 39.000 0.033 0.000 1.136 214 F HN 0.107 nan 8.300 nan 0.000 0.452 215 L N 2.704 124.037 121.223 0.184 0.000 2.365 215 L HA 0.747 5.087 4.340 0.001 0.000 0.273 215 L C -0.124 176.812 176.870 0.111 0.000 1.000 215 L CA -0.466 54.450 54.840 0.126 0.000 0.819 215 L CB 2.373 44.476 42.059 0.073 0.000 1.284 215 L HN 0.631 nan 8.230 nan 0.000 0.418 216 T N 0.664 115.270 114.554 0.087 0.000 2.696 216 T HA 0.839 5.190 4.350 0.001 0.000 0.291 216 T C -0.664 174.057 174.700 0.035 0.000 1.095 216 T CA 0.240 62.371 62.100 0.053 0.000 1.026 216 T CB 1.879 70.768 68.868 0.034 0.000 1.390 216 T HN 1.126 nan 8.240 nan 0.000 0.513 217 G N -0.590 108.217 108.800 0.010 0.000 2.663 217 G HA2 0.199 4.159 3.960 0.001 0.000 0.686 217 G HA3 0.199 4.159 3.960 0.001 0.000 0.686 217 G C 0.783 175.689 174.900 0.010 0.000 1.246 217 G CA 0.016 45.119 45.100 0.006 0.000 0.795 217 G HN 1.388 nan 8.290 nan 0.000 0.627 218 G N -0.828 107.975 108.800 0.006 0.000 2.498 218 G HA2 0.086 4.046 3.960 0.001 0.000 0.219 218 G HA3 0.086 4.046 3.960 0.001 0.000 0.219 218 G C 0.877 175.786 174.900 0.014 0.000 1.119 218 G CA 1.643 46.748 45.100 0.008 0.000 0.766 218 G HN 0.687 nan 8.290 nan 0.000 0.552 219 D N -0.036 120.375 120.400 0.020 0.000 2.368 219 D HA 0.321 4.961 4.640 0.001 0.000 0.218 219 D C 2.286 178.603 176.300 0.028 0.000 1.112 219 D CA 0.431 54.445 54.000 0.024 0.000 0.834 219 D CB 0.454 41.270 40.800 0.026 0.000 0.953 219 D HN 0.231 nan 8.370 nan 0.000 0.505 220 A N 0.926 123.764 122.820 0.029 0.000 1.978 220 A HA -0.192 4.128 4.320 0.001 0.000 0.220 220 A C 1.964 179.562 177.584 0.023 0.000 1.170 220 A CA 1.148 53.205 52.037 0.033 0.000 0.636 220 A CB -0.121 18.899 19.000 0.034 0.000 0.810 220 A HN 0.035 nan 8.150 nan 0.000 0.448 221 E N 0.143 120.353 120.200 0.016 0.000 2.204 221 E HA -0.125 4.225 4.350 0.001 0.000 0.195 221 E C 1.868 178.473 176.600 0.009 0.000 0.990 221 E CA 0.739 57.144 56.400 0.010 0.000 0.821 221 E CB -0.392 29.313 29.700 0.007 0.000 0.750 221 E HN 0.720 nan 8.360 nan 0.000 0.477 222 L N 0.492 121.724 121.223 0.015 0.000 2.275 222 L HA -0.081 4.259 4.340 0.001 0.000 0.215 222 L C 2.128 179.007 176.870 0.015 0.000 1.119 222 L CA 0.768 55.617 54.840 0.015 0.000 0.790 222 L CB -0.157 41.914 42.059 0.021 0.000 0.919 222 L HN 0.046 nan 8.230 nan 0.000 0.443 223 V N -3.701 116.224 119.914 0.018 0.000 3.432 223 V HA 0.092 4.212 4.120 0.001 0.000 0.298 223 V C 2.157 178.250 176.094 -0.001 0.000 1.464 223 V CA -0.070 62.240 62.300 0.016 0.000 1.046 223 V CB -0.014 31.832 31.823 0.038 0.000 0.887 223 V HN 0.403 nan 8.190 nan 0.000 0.441 224 R N 2.317 122.815 120.500 -0.004 0.000 2.193 224 R HA -0.143 4.197 4.340 0.001 0.000 0.229 224 R C 1.609 177.889 176.300 -0.034 0.000 1.110 224 R CA 1.928 58.017 56.100 -0.017 0.000 0.988 224 R CB -0.947 29.345 30.300 -0.013 0.000 0.871 224 R HN 0.680 nan 8.270 nan 0.000 0.458 225 D N 1.308 121.690 120.400 -0.031 0.000 2.264 225 D HA -0.179 4.461 4.640 0.001 0.000 0.208 225 D C 1.019 177.284 176.300 -0.058 0.000 0.966 225 D CA 0.867 54.843 54.000 -0.039 0.000 0.864 225 D CB -0.142 40.641 40.800 -0.029 0.000 0.933 225 D HN 0.541 nan 8.370 nan 0.000 0.499 226 E N 0.027 120.191 120.200 -0.061 0.000 2.204 226 E HA 0.035 4.386 4.350 0.001 0.000 0.194 226 E C 0.525 177.033 176.600 -0.153 0.000 0.989 226 E CA 0.496 56.842 56.400 -0.090 0.000 0.824 226 E CB 0.229 29.887 29.700 -0.071 0.000 0.756 226 E HN 0.364 nan 8.360 nan 0.000 0.477 227 L N 0.239 121.379 121.223 -0.138 0.000 2.470 227 L HA 0.367 4.707 4.340 0.001 0.000 0.253 227 L C 0.833 177.630 176.870 -0.122 0.000 1.163 227 L CA -0.536 54.195 54.840 -0.182 0.000 0.932 227 L CB 1.354 43.315 42.059 -0.164 0.000 1.213 227 L HN -0.040 nan 8.230 nan 0.000 0.485 228 A N 1.761 124.513 122.820 -0.114 0.000 1.958 228 A HA -0.162 4.158 4.320 0.001 0.000 0.221 228 A C 2.009 179.547 177.584 -0.076 0.000 1.178 228 A CA 2.239 54.227 52.037 -0.081 0.000 0.642 228 A CB -0.459 18.498 19.000 -0.072 0.000 0.816 228 A HN 0.760 nan 8.150 nan 0.000 0.453 229 G N -1.304 107.445 108.800 -0.085 0.000 2.985 229 G HA2 0.414 4.374 3.960 0.001 0.000 0.209 229 G HA3 0.414 4.374 3.960 0.001 0.000 0.209 229 G C 0.611 175.451 174.900 -0.100 0.000 1.165 229 G CA 0.574 45.626 45.100 -0.079 0.000 0.776 229 G HN 0.811 nan 8.290 nan 0.000 0.541 230 A N 0.565 123.325 122.820 -0.100 0.000 2.483 230 A HA 0.525 4.846 4.320 0.001 0.000 0.238 230 A C 0.445 177.946 177.584 -0.138 0.000 1.070 230 A CA -0.228 51.739 52.037 -0.117 0.000 0.770 230 A CB 0.283 19.239 19.000 -0.073 0.000 1.008 230 A HN 0.371 nan 8.150 nan 0.000 0.497 231 R N 1.465 121.831 120.500 -0.223 0.000 2.198 231 R HA 0.388 4.729 4.340 0.001 0.000 0.339 231 R C -0.907 175.358 176.300 -0.058 0.000 1.020 231 R CA -0.445 55.538 56.100 -0.196 0.000 0.864 231 R CB 0.533 30.586 30.300 -0.412 0.000 1.105 231 R HN 0.583 nan 8.270 nan 0.000 0.463 235 D N 0.318 120.751 120.400 0.055 0.000 2.525 235 D HA 0.122 4.762 4.640 0.001 0.000 0.229 235 D C 1.417 177.747 176.300 0.051 0.000 1.202 235 D CA -0.150 53.909 54.000 0.099 0.000 0.828 235 D CB 0.726 41.667 40.800 0.236 0.000 1.008 235 D HN 0.047 nan 8.370 nan 0.000 0.493 236 L N 0.764 121.987 121.223 0.000 0.000 2.043 236 L HA -0.162 4.178 4.340 0.001 0.000 0.212 236 L C 2.102 178.924 176.870 -0.079 0.000 1.075 236 L CA 1.559 56.386 54.840 -0.023 0.000 0.752 236 L CB -0.620 41.425 42.059 -0.024 0.000 0.891 236 L HN 0.022 nan 8.230 nan 0.000 0.432 237 V N -0.936 118.883 119.914 -0.159 0.000 2.490 237 V HA -0.288 3.832 4.120 0.001 0.000 0.250 237 V C 2.323 178.331 176.094 -0.142 0.000 1.061 237 V CA 1.820 63.995 62.300 -0.208 0.000 1.064 237 V CB -0.520 31.115 31.823 -0.313 0.000 0.670 237 V HN 0.447 nan 8.190 nan 0.000 0.461 238 F N -0.307 119.622 119.950 -0.034 0.000 2.293 238 F HA -0.028 4.499 4.527 0.001 0.000 0.300 238 F C 2.281 178.053 175.800 -0.047 0.000 1.086 238 F CA 1.326 59.307 58.000 -0.032 0.000 1.375 238 F CB -0.934 38.053 39.000 -0.022 0.000 1.045 238 F HN 0.034 nan 8.300 nan 0.000 0.516 239 V N -0.323 119.661 119.914 0.118 0.000 2.358 239 V HA -0.202 3.918 4.120 0.001 0.000 0.246 239 V C 2.661 178.730 176.094 -0.041 0.000 1.047 239 V CA 1.990 64.311 62.300 0.035 0.000 1.035 239 V CB -1.424 30.408 31.823 0.016 0.000 0.658 239 V HN 0.418 nan 8.190 nan 0.000 0.452 240 G N -0.299 108.454 108.800 -0.078 0.000 2.408 240 G HA2 -0.212 3.749 3.960 0.001 0.000 0.217 240 G HA3 -0.212 3.749 3.960 0.001 0.000 0.217 240 G C 1.560 176.399 174.900 -0.101 0.000 1.150 240 G CA 0.884 45.892 45.100 -0.153 0.000 0.776 240 G HN 0.436 nan 8.290 nan 0.000 0.542 241 L N 1.407 122.625 121.223 -0.010 0.000 2.083 241 L HA 0.155 4.496 4.340 0.001 0.000 0.209 241 L C 2.950 179.830 176.870 0.016 0.000 1.083 241 L CA 1.976 56.841 54.840 0.042 0.000 0.752 241 L CB -0.600 41.560 42.059 0.169 0.000 0.899 241 L HN 0.217 nan 8.230 nan 0.000 0.433 242 A N -0.717 122.105 122.820 0.003 0.000 1.930 242 A HA -0.118 4.203 4.320 0.001 0.000 0.217 242 A C 2.218 179.763 177.584 -0.064 0.000 1.175 242 A CA 1.780 53.803 52.037 -0.024 0.000 0.627 242 A CB -0.733 18.252 19.000 -0.025 0.000 0.815 242 A HN 0.501 nan 8.150 nan 0.000 0.443 243 L N -1.118 120.035 121.223 -0.116 0.000 2.156 243 L HA -0.093 4.247 4.340 0.001 0.000 0.208 243 L C 2.981 179.790 176.870 -0.102 0.000 1.095 243 L CA 0.906 55.649 54.840 -0.162 0.000 0.770 243 L CB -0.453 41.438 42.059 -0.280 0.000 0.914 243 L HN 0.420 nan 8.230 nan 0.000 0.439 244 A N -1.299 121.477 122.820 -0.074 0.000 1.930 244 A HA -0.072 4.248 4.320 0.001 0.000 0.215 244 A C 1.274 178.862 177.584 0.007 0.000 1.176 244 A CA 0.732 52.758 52.037 -0.018 0.000 0.632 244 A CB -0.384 18.621 19.000 0.008 0.000 0.819 244 A HN 0.516 nan 8.150 nan 0.000 0.445 245 C N 1.501 120.802 119.300 0.002 0.000 3.169 245 C HA 0.377 4.837 4.460 0.001 0.000 0.232 245 C C -2.585 172.404 174.990 -0.002 0.000 1.316 245 C CA -1.699 57.326 59.018 0.010 0.000 1.545 245 C CB -0.082 27.672 27.740 0.025 0.000 1.785 245 C HN 0.409 nan 8.230 nan 0.000 0.454 246 P HA 0.290 nan 4.420 nan 0.000 0.268 246 P C -0.620 176.675 177.300 -0.008 0.000 1.205 246 P CA 0.747 63.838 63.100 -0.015 0.000 0.771 246 P CB 1.241 32.931 31.700 -0.017 0.000 0.858 247 I N 1.343 121.906 120.570 -0.012 0.000 2.647 247 I HA 0.251 4.421 4.170 0.001 0.000 0.295 247 I C 0.463 176.573 176.117 -0.011 0.000 1.078 247 I CA -0.803 60.491 61.300 -0.010 0.000 1.048 247 I CB 1.786 39.778 38.000 -0.014 0.000 1.239 247 I HN 0.503 nan 8.210 nan 0.000 0.421 248 E N 0.000 120.195 120.200 -0.008 0.000 2.725 248 E HA 0.000 4.350 4.350 0.001 0.000 0.291 248 E CA 0.000 56.396 56.400 -0.007 0.000 0.976 248 E CB 0.000 29.694 29.700 -0.010 0.000 0.812 248 E HN 0.000 nan 8.360 nan 0.000 0.440