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 2fk0_1_A DATA FIRST_RESID 10 DATA SEQUENCE GDQICIGYHN NSTEQVDTIX XMEKNTVTHA QDILEKKHNG KLcLDGVKPL DATA SEQUENCE ILRDcSVAGW LLGNPMcDEF INPEWSYIVE KANPVNLcYP GDFNDYEELK DATA SEQUENCE HLLSRINHFE KIQIISSWSS HEALGVSSAc PYQGKSSFFR NVVWLIKKNS DATA SEQUENCE TYPTIKRSYN NTNQEDLLVL WGIHHPNDAA EQTKLYQNPT TYISVGTSTL DATA SEQUENCE NQRLVPRIAT RSKVNGQSGR MEFFWTILKP NDAINFESNG NFIAPEYAYK DATA SEQUENCE IVKKDSTIMK SELEYGNcNT KcQTPMGAIN SSMPFHNIHP LTIGEcPKYV DATA SEQUENCE KSNRLVLATG LRNSP 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 10 G HA2 0.000 nan 3.960 nan 0.000 0.244 10 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 10 G C 0.000 174.900 174.900 0.000 0.000 0.946 10 G CA 0.000 45.100 45.100 0.000 0.000 0.502 11 D N 0.176 120.576 120.400 0.000 0.000 2.457 11 D HA 0.517 5.157 4.640 -0.000 0.000 0.240 11 D C -0.597 175.704 176.300 0.001 0.000 1.041 11 D CA -0.180 53.820 54.000 0.000 0.000 0.861 11 D CB 2.563 43.363 40.800 0.001 0.000 1.394 11 D HN 0.340 nan 8.370 nan 0.000 0.473 12 Q N 0.642 120.442 119.800 0.000 0.000 2.387 12 Q HA 0.676 5.016 4.340 -0.000 0.000 0.273 12 Q C -0.716 175.285 176.000 0.001 0.000 1.089 12 Q CA -0.748 55.055 55.803 0.001 0.000 0.824 12 Q CB 2.978 31.715 28.738 -0.001 0.000 1.367 12 Q HN 0.363 nan 8.270 nan 0.000 0.443 13 I N 0.667 121.238 120.570 0.003 0.000 2.582 13 I HA 0.447 4.617 4.170 -0.000 0.000 0.292 13 I C -1.128 174.992 176.117 0.004 0.000 1.066 13 I CA -0.794 60.508 61.300 0.004 0.000 1.053 13 I CB 1.955 39.958 38.000 0.006 0.000 1.241 13 I HN 0.590 nan 8.210 nan 0.000 0.421 14 C N 6.280 125.582 119.300 0.003 0.000 2.441 14 C HA 0.574 5.034 4.460 -0.000 0.000 0.318 14 C C -0.086 174.909 174.990 0.008 0.000 1.222 14 C CA -0.625 58.395 59.018 0.004 0.000 1.474 14 C CB 1.017 28.754 27.740 -0.005 0.000 2.125 14 C HN 0.441 nan 8.230 nan 0.000 0.479 15 I N 3.138 123.719 120.570 0.018 0.000 2.371 15 I HA 0.628 4.798 4.170 -0.000 0.000 0.290 15 I C 0.882 177.022 176.117 0.038 0.000 1.028 15 I CA 0.983 62.303 61.300 0.033 0.000 1.345 15 I CB 0.710 38.737 38.000 0.045 0.000 1.407 15 I HN 0.846 nan 8.210 nan 0.000 0.501 16 G N 4.566 113.387 108.800 0.035 0.000 2.766 16 G HA2 0.703 4.663 3.960 -0.000 0.000 0.288 16 G HA3 0.703 4.663 3.960 -0.000 0.000 0.288 16 G C -1.700 173.248 174.900 0.080 0.000 1.408 16 G CA -0.571 44.525 45.100 -0.007 0.000 0.852 16 G HN 0.479 nan 8.290 nan 0.000 0.487 17 Y N -2.136 118.185 120.300 0.036 0.000 2.633 17 Y HA 0.785 5.335 4.550 -0.000 0.000 0.339 17 Y C 0.384 176.337 175.900 0.087 0.000 1.045 17 Y CA -1.404 56.733 58.100 0.060 0.000 1.098 17 Y CB 0.740 39.228 38.460 0.045 0.000 1.296 17 Y HN 0.780 nan 8.280 nan 0.000 0.494 18 H N 1.200 120.387 119.070 0.196 0.000 2.172 18 H HA 0.423 4.979 4.556 -0.000 0.000 0.346 18 H C -0.525 174.859 175.328 0.094 0.000 1.901 18 H CA 0.783 56.892 56.048 0.101 0.000 1.403 18 H CB 0.518 30.353 29.762 0.121 0.000 1.654 18 H HN 0.932 nan 8.280 nan 0.000 0.548 19 N N -1.115 117.330 118.700 -0.424 0.000 3.395 19 N HA 0.025 4.765 4.740 -0.000 0.000 0.293 19 N C -1.257 174.191 175.510 -0.102 0.000 1.489 19 N CA -0.443 52.488 53.050 -0.199 0.000 0.871 19 N CB -0.225 38.247 38.487 -0.026 0.000 1.649 19 N HN 0.584 nan 8.380 nan 0.000 0.501 20 N N -1.170 117.505 118.700 -0.042 0.000 2.441 20 N HA 0.097 4.837 4.740 -0.000 0.000 0.225 20 N C -0.588 174.907 175.510 -0.025 0.000 1.208 20 N CA -0.269 52.763 53.050 -0.030 0.000 0.847 20 N CB -0.393 38.087 38.487 -0.011 0.000 1.121 20 N HN 0.513 nan 8.380 nan 0.000 0.479 21 S N 0.019 115.694 115.700 -0.042 0.000 2.545 21 S HA 0.298 4.768 4.470 -0.000 0.000 0.275 21 S C 0.827 175.406 174.600 -0.036 0.000 1.299 21 S CA -0.364 57.814 58.200 -0.037 0.000 1.048 21 S CB 0.449 63.610 63.200 -0.066 0.000 0.938 21 S HN 0.474 nan 8.310 nan 0.000 0.496 22 T N 0.985 115.526 114.554 -0.022 0.000 3.145 22 T HA 0.346 4.696 4.350 -0.000 0.000 0.281 22 T C -0.021 174.670 174.700 -0.015 0.000 1.003 22 T CA -0.436 61.653 62.100 -0.019 0.000 0.901 22 T CB -0.163 68.697 68.868 -0.013 0.000 1.112 22 T HN 0.647 nan 8.240 nan 0.000 0.535 23 E N 2.310 122.502 120.200 -0.014 0.000 2.299 23 E HA 0.181 4.531 4.350 -0.000 0.000 0.272 23 E C -0.144 176.449 176.600 -0.012 0.000 1.043 23 E CA -0.020 56.376 56.400 -0.008 0.000 0.895 23 E CB 0.743 30.444 29.700 0.002 0.000 1.011 23 E HN 0.547 nan 8.360 nan 0.000 0.432 24 Q N 1.216 121.010 119.800 -0.010 0.000 2.260 24 Q HA 0.523 4.863 4.340 -0.000 0.000 0.238 24 Q C -0.679 175.315 176.000 -0.010 0.000 0.948 24 Q CA -0.525 55.271 55.803 -0.012 0.000 0.895 24 Q CB 1.934 30.664 28.738 -0.013 0.000 1.218 24 Q HN 0.249 nan 8.270 nan 0.000 0.470 25 V N 0.950 120.857 119.914 -0.012 0.000 3.087 25 V HA 0.281 4.401 4.120 -0.000 0.000 0.306 25 V C -1.445 174.639 176.094 -0.016 0.000 1.187 25 V CA -0.793 61.500 62.300 -0.012 0.000 0.999 25 V CB 2.663 34.482 31.823 -0.008 0.000 1.049 25 V HN 0.736 nan 8.190 nan 0.000 0.431 26 D N 1.058 121.448 120.400 -0.018 0.000 2.228 26 D HA 0.738 5.378 4.640 -0.000 0.000 0.247 26 D C -0.441 175.847 176.300 -0.021 0.000 0.995 26 D CA 0.030 54.017 54.000 -0.021 0.000 0.903 26 D CB 2.140 42.925 40.800 -0.026 0.000 1.205 26 D HN 0.522 nan 8.370 nan 0.000 0.459 27 T N 1.260 115.802 114.554 -0.021 0.000 2.906 27 T HA 0.325 4.675 4.350 -0.000 0.000 0.295 27 T C 0.514 175.201 174.700 -0.021 0.000 1.061 27 T CA -0.627 61.461 62.100 -0.020 0.000 1.000 27 T CB 1.271 70.128 68.868 -0.019 0.000 1.103 27 T HN 0.127 nan 8.240 nan 0.000 0.486 32 E N 0.814 121.003 120.200 -0.018 0.000 2.331 32 E HA 0.488 4.838 4.350 -0.000 0.000 0.275 32 E C -1.245 175.344 176.600 -0.018 0.000 0.895 32 E CA -0.690 55.699 56.400 -0.017 0.000 0.753 32 E CB 2.907 32.597 29.700 -0.018 0.000 1.216 32 E HN 0.005 nan 8.360 nan 0.000 0.434 33 K N 1.857 122.247 120.400 -0.017 0.000 2.221 33 K HA 0.414 4.734 4.320 -0.000 0.000 0.243 33 K C -0.810 175.780 176.600 -0.017 0.000 0.968 33 K CA -1.011 55.265 56.287 -0.018 0.000 0.846 33 K CB 0.991 33.481 32.500 -0.018 0.000 1.141 33 K HN 0.462 nan 8.250 nan 0.000 0.434 34 N N 1.171 119.861 118.700 -0.017 0.000 3.918 34 N HA -0.139 4.601 4.740 -0.000 0.000 0.312 34 N C -1.486 174.015 175.510 -0.015 0.000 2.132 34 N CA 0.928 53.969 53.050 -0.015 0.000 3.031 34 N CB -0.406 38.072 38.487 -0.014 0.000 0.348 34 N HN 0.678 nan 8.380 nan 0.000 0.832 35 T N 0.423 114.966 114.554 -0.018 0.000 2.952 35 T HA 0.716 5.066 4.350 -0.000 0.000 0.305 35 T C -0.267 174.416 174.700 -0.029 0.000 1.064 35 T CA -0.691 61.396 62.100 -0.022 0.000 1.008 35 T CB 2.247 71.103 68.868 -0.021 0.000 1.078 35 T HN 0.248 nan 8.240 nan 0.000 0.459 36 V N 1.911 121.802 119.914 -0.038 0.000 2.962 36 V HA 0.390 4.510 4.120 -0.000 0.000 0.313 36 V C 1.186 177.219 176.094 -0.101 0.000 1.099 36 V CA -0.815 61.455 62.300 -0.051 0.000 0.971 36 V CB 2.346 34.152 31.823 -0.028 0.000 1.028 36 V HN 1.069 nan 8.190 nan 0.000 0.430 37 T N 0.841 115.293 114.554 -0.169 0.000 2.701 37 T HA 0.024 4.374 4.350 -0.000 0.000 0.263 37 T C 0.364 174.664 174.700 -0.668 0.000 1.040 37 T CA 1.308 63.155 62.100 -0.422 0.000 1.147 37 T CB -0.158 68.421 68.868 -0.482 0.000 0.865 37 T HN 0.736 nan 8.240 nan 0.000 0.426 38 H N -0.291 118.812 119.070 0.055 0.000 2.851 38 H HA 0.766 5.321 4.556 -0.000 0.000 0.372 38 H C -0.741 174.604 175.328 0.029 0.000 1.158 38 H CA -1.024 55.049 56.048 0.042 0.000 1.159 38 H CB 1.965 31.753 29.762 0.043 0.000 1.757 38 H HN 0.379 nan 8.280 nan 0.000 0.546 39 A N 1.449 124.353 122.820 0.139 0.000 2.594 39 A HA 0.517 4.837 4.320 -0.000 0.000 0.291 39 A C -1.304 176.321 177.584 0.069 0.000 1.105 39 A CA -0.706 51.380 52.037 0.081 0.000 0.694 39 A CB 2.728 21.755 19.000 0.046 0.000 1.291 39 A HN 0.579 nan 8.150 nan 0.000 0.410 40 Q N 0.778 120.610 119.800 0.053 0.000 2.292 40 Q HA 0.470 4.810 4.340 -0.000 0.000 0.270 40 Q C -1.655 174.371 176.000 0.044 0.000 1.024 40 Q CA -0.390 55.441 55.803 0.046 0.000 0.768 40 Q CB 1.732 30.497 28.738 0.044 0.000 1.250 40 Q HN 0.676 nan 8.270 nan 0.000 0.447 41 D N 3.736 124.161 120.400 0.042 0.000 2.348 41 D HA 0.126 4.766 4.640 -0.000 0.000 0.253 41 D C 0.386 176.725 176.300 0.065 0.000 1.161 41 D CA -0.101 53.926 54.000 0.046 0.000 0.876 41 D CB 0.987 41.810 40.800 0.039 0.000 1.160 41 D HN 0.614 nan 8.370 nan 0.000 0.459 42 I N 3.453 124.075 120.570 0.087 0.000 3.783 42 I HA 0.097 4.267 4.170 -0.000 0.000 0.310 42 I C 0.326 176.560 176.117 0.196 0.000 1.274 42 I CA 0.032 61.418 61.300 0.143 0.000 1.294 42 I CB -0.582 37.530 38.000 0.186 0.000 1.051 42 I HN 0.332 nan 8.210 nan 0.000 0.435 43 L N 1.473 122.782 121.223 0.144 0.000 2.265 43 L HA 0.394 4.734 4.340 -0.000 0.000 0.289 43 L C 0.111 177.058 176.870 0.128 0.000 1.033 43 L CA -0.398 54.536 54.840 0.158 0.000 0.814 43 L CB 0.953 43.060 42.059 0.081 0.000 1.203 43 L HN -0.031 nan 8.230 nan 0.000 0.423 44 E N 3.585 123.882 120.200 0.161 0.000 2.344 44 E HA 0.144 4.494 4.350 -0.000 0.000 0.270 44 E C -0.145 176.547 176.600 0.154 0.000 1.021 44 E CA 0.695 57.180 56.400 0.141 0.000 0.887 44 E CB 0.773 30.562 29.700 0.149 0.000 0.997 44 E HN 0.626 nan 8.360 nan 0.000 0.429 45 K N 2.543 123.007 120.400 0.107 0.000 2.481 45 K HA 0.209 4.529 4.320 -0.000 0.000 0.210 45 K C -0.434 176.208 176.600 0.071 0.000 1.161 45 K CA -0.286 56.061 56.287 0.100 0.000 1.023 45 K CB 0.758 33.294 32.500 0.061 0.000 0.971 45 K HN 0.186 nan 8.250 nan 0.000 0.577 46 K N 1.946 122.374 120.400 0.046 0.000 2.211 46 K HA 0.205 4.524 4.320 -0.000 0.000 0.275 46 K C -0.496 176.122 176.600 0.030 0.000 1.024 46 K CA -0.380 55.897 56.287 -0.017 0.000 0.887 46 K CB 1.192 33.678 32.500 -0.023 0.000 1.084 46 K HN 0.209 nan 8.250 nan 0.000 0.463 47 H N -0.548 118.535 119.070 0.023 0.000 2.824 47 H HA 0.393 4.949 4.556 -0.000 0.000 0.345 47 H C 0.221 175.547 175.328 -0.003 0.000 1.252 47 H CA -0.906 55.145 56.048 0.005 0.000 1.246 47 H CB 0.649 30.418 29.762 0.011 0.000 1.908 47 H HN 0.441 nan 8.280 nan 0.000 0.601 48 N N -0.959 117.896 118.700 0.258 0.000 2.187 48 N HA 0.142 4.882 4.740 -0.000 0.000 0.212 48 N C 0.993 176.618 175.510 0.191 0.000 1.152 48 N CA 0.033 53.163 53.050 0.134 0.000 0.872 48 N CB 0.299 38.813 38.487 0.045 0.000 1.025 48 N HN 1.157 nan 8.380 nan 0.000 0.514 49 G N -0.073 108.987 108.800 0.433 0.000 2.187 49 G HA2 -0.347 3.613 3.960 -0.000 0.000 0.261 49 G HA3 -0.347 3.613 3.960 -0.000 0.000 0.261 49 G C -0.147 174.785 174.900 0.053 0.000 1.000 49 G CA 0.972 46.201 45.100 0.214 0.000 0.718 49 G HN 0.576 nan 8.290 nan 0.000 0.519 50 K N -1.332 119.079 120.400 0.018 0.000 2.433 50 K HA 0.755 5.075 4.320 -0.000 0.000 0.252 50 K C 0.065 176.646 176.600 -0.032 0.000 1.015 50 K CA -1.057 55.214 56.287 -0.026 0.000 0.860 50 K CB 1.382 33.847 32.500 -0.059 0.000 1.359 50 K HN 0.077 nan 8.250 nan 0.000 0.452 51 L N 1.447 122.659 121.223 -0.018 0.000 2.289 51 L HA 0.421 4.761 4.340 -0.000 0.000 0.285 51 L C -0.237 176.655 176.870 0.037 0.000 1.049 51 L CA -0.692 54.183 54.840 0.060 0.000 0.804 51 L CB 1.009 43.148 42.059 0.133 0.000 1.195 51 L HN 0.770 nan 8.230 nan 0.000 0.428 52 c N 2.082 120.753 118.600 0.119 0.000 3.382 52 c HA 0.530 5.099 4.570 -0.000 0.000 0.082 52 c C -0.227 174.015 174.090 0.254 0.000 2.409 52 c CA -0.675 55.702 56.329 0.081 0.000 1.501 52 c CB 0.909 43.418 42.510 -0.001 0.000 2.575 52 c HN 0.568 nan 8.230 nan 0.000 0.439 53 L N 1.925 123.282 121.223 0.223 0.000 2.439 53 L HA 0.337 4.677 4.340 -0.000 0.000 0.270 53 L C -1.276 175.646 176.870 0.087 0.000 0.972 53 L CA -0.024 54.895 54.840 0.132 0.000 0.836 53 L CB 1.384 43.528 42.059 0.140 0.000 1.255 53 L HN 0.616 nan 8.230 nan 0.000 0.404 54 D N 3.530 123.960 120.400 0.051 0.000 2.755 54 D HA -0.186 4.454 4.640 -0.000 0.000 0.227 54 D C 1.208 177.535 176.300 0.046 0.000 1.211 54 D CA 1.735 55.758 54.000 0.037 0.000 0.663 54 D CB -0.393 40.423 40.800 0.027 0.000 0.983 54 D HN 1.057 nan 8.370 nan 0.000 0.407 55 G N -1.284 107.549 108.800 0.055 0.000 2.225 55 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.267 55 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.267 55 G C 0.275 175.214 174.900 0.065 0.000 1.024 55 G CA 0.345 45.480 45.100 0.058 0.000 0.784 55 G HN 0.694 nan 8.290 nan 0.000 0.507 56 V N 0.229 120.191 119.914 0.080 0.000 2.531 56 V HA 0.401 4.521 4.120 -0.000 0.000 0.301 56 V C 0.603 176.752 176.094 0.091 0.000 1.034 56 V CA -1.213 61.131 62.300 0.073 0.000 0.865 56 V CB 1.776 33.635 31.823 0.061 0.000 0.995 56 V HN 0.361 nan 8.190 nan 0.000 0.424 57 K N 5.665 126.097 120.400 0.054 0.000 2.319 57 K HA 0.283 4.602 4.320 -0.000 0.000 0.265 57 K C -2.380 174.149 176.600 -0.119 0.000 1.000 57 K CA -1.095 55.190 56.287 -0.004 0.000 0.943 57 K CB 0.470 32.898 32.500 -0.121 0.000 0.950 57 K HN 0.414 nan 8.250 nan 0.000 0.485 58 P HA 0.083 nan 4.420 nan 0.000 0.278 58 P C -1.045 175.925 177.300 -0.551 0.000 1.258 58 P CA -0.647 62.044 63.100 -0.681 0.000 0.811 58 P CB 0.609 31.619 31.700 -1.150 0.000 1.063 59 L N 2.529 123.333 121.223 -0.699 0.000 2.261 59 L HA 0.342 4.682 4.340 -0.000 0.000 0.289 59 L C -0.387 176.039 176.870 -0.740 0.000 1.059 59 L CA -0.216 54.105 54.840 -0.865 0.000 0.816 59 L CB -0.861 40.263 42.059 -1.559 0.000 1.191 59 L HN 0.185 nan 8.230 nan 0.000 0.431 60 I N 6.619 126.838 120.570 -0.584 0.000 2.310 60 I HA 0.226 4.396 4.170 -0.000 0.000 0.287 60 I C -0.373 175.462 176.117 -0.469 0.000 1.073 60 I CA -0.228 60.803 61.300 -0.449 0.000 1.216 60 I CB 0.474 38.285 38.000 -0.316 0.000 1.415 60 I HN 0.431 nan 8.210 nan 0.000 0.480 61 L N 6.457 127.381 121.223 -0.499 0.000 2.367 61 L HA 0.280 4.620 4.340 -0.000 0.000 0.275 61 L C 1.142 177.826 176.870 -0.310 0.000 1.129 61 L CA -0.320 54.246 54.840 -0.458 0.000 0.839 61 L CB 0.478 42.267 42.059 -0.451 0.000 1.133 61 L HN 0.586 nan 8.230 nan 0.000 0.453 62 R N 1.008 121.343 120.500 -0.275 0.000 2.041 62 R HA 0.049 4.389 4.340 -0.000 0.000 0.221 62 R C 0.548 176.754 176.300 -0.156 0.000 1.196 62 R CA 0.664 56.639 56.100 -0.208 0.000 0.969 62 R CB -0.138 30.037 30.300 -0.207 0.000 0.858 62 R HN 0.499 nan 8.270 nan 0.000 0.444 63 D N -0.665 119.651 120.400 -0.140 0.000 2.462 63 D HA 0.203 4.843 4.640 -0.000 0.000 0.221 63 D C -0.657 175.594 176.300 -0.083 0.000 1.173 63 D CA -0.036 53.904 54.000 -0.100 0.000 0.831 63 D CB 0.378 41.126 40.800 -0.088 0.000 1.001 63 D HN 0.111 nan 8.370 nan 0.000 0.499 64 c N 1.128 119.668 118.600 -0.101 0.000 2.411 64 c HA 0.558 5.128 4.570 -0.000 0.000 0.330 64 c C 0.958 175.013 174.090 -0.058 0.000 1.224 64 c CA -1.082 55.212 56.329 -0.059 0.000 1.770 64 c CB 1.097 43.585 42.510 -0.037 0.000 2.297 64 c HN 0.291 nan 8.230 nan 0.000 0.507 65 S N 1.885 117.578 115.700 -0.011 0.000 2.589 65 S HA 0.196 4.666 4.470 -0.000 0.000 0.265 65 S C 1.020 175.657 174.600 0.062 0.000 1.342 65 S CA -0.457 57.756 58.200 0.021 0.000 1.005 65 S CB 0.454 63.685 63.200 0.052 0.000 0.909 65 S HN 0.541 nan 8.310 nan 0.000 0.555 66 V N 1.965 121.936 119.914 0.096 0.000 2.332 66 V HA -0.187 3.933 4.120 -0.000 0.000 0.248 66 V C 2.979 179.142 176.094 0.115 0.000 1.055 66 V CA 2.278 64.690 62.300 0.187 0.000 1.038 66 V CB -1.951 29.923 31.823 0.086 0.000 0.651 66 V HN 1.022 nan 8.190 nan 0.000 0.450 67 A N 0.785 123.590 122.820 -0.025 0.000 1.865 67 A HA -0.161 4.159 4.320 -0.000 0.000 0.217 67 A C 2.485 179.957 177.584 -0.187 0.000 1.191 67 A CA 2.201 54.006 52.037 -0.386 0.000 0.623 67 A CB -1.461 17.092 19.000 -0.744 0.000 0.826 67 A HN 0.534 nan 8.150 nan 0.000 0.444 68 G N -1.479 107.291 108.800 -0.051 0.000 2.469 68 G HA2 -0.332 3.628 3.960 -0.000 0.000 0.219 68 G HA3 -0.332 3.628 3.960 -0.000 0.000 0.219 68 G C 1.408 176.364 174.900 0.093 0.000 1.150 68 G CA 1.373 46.501 45.100 0.047 0.000 0.763 68 G HN 0.792 nan 8.290 nan 0.000 0.561 69 W N 0.960 122.202 121.300 -0.097 0.000 2.409 69 W HA 0.163 4.823 4.660 -0.000 0.000 0.299 69 W C 2.177 178.665 176.519 -0.052 0.000 1.203 69 W CA 0.907 58.198 57.345 -0.091 0.000 1.298 69 W CB -0.443 28.919 29.460 -0.163 0.000 1.127 69 W HN 0.125 nan 8.180 nan 0.000 0.528 70 L N 0.406 121.371 121.223 -0.429 0.000 2.023 70 L HA -0.049 4.291 4.340 -0.000 0.000 0.205 70 L C 1.349 178.068 176.870 -0.251 0.000 1.073 70 L CA 0.502 54.981 54.840 -0.602 0.000 0.745 70 L CB -1.060 40.718 42.059 -0.468 0.000 0.900 70 L HN -0.185 nan 8.230 nan 0.000 0.435 71 L N -0.228 120.831 121.223 -0.274 0.000 2.467 71 L HA 0.120 4.460 4.340 -0.000 0.000 0.270 71 L C 0.870 177.698 176.870 -0.069 0.000 1.205 71 L CA -0.225 54.415 54.840 -0.333 0.000 0.828 71 L CB -0.029 41.466 42.059 -0.941 0.000 1.101 71 L HN 0.041 nan 8.230 nan 0.000 0.479 72 G N 1.384 110.237 108.800 0.087 0.000 2.915 72 G HA2 -0.007 3.952 3.960 -0.000 0.000 0.298 72 G HA3 -0.007 3.952 3.960 -0.000 0.000 0.298 72 G C 0.106 175.164 174.900 0.264 0.000 0.837 72 G CA -0.372 44.825 45.100 0.162 0.000 1.752 72 G HN 0.620 nan 8.290 nan 0.000 0.526 73 N N 2.850 121.715 118.700 0.275 0.000 2.452 73 N HA 0.093 4.833 4.740 -0.000 0.000 0.266 73 N C -1.279 174.301 175.510 0.116 0.000 1.209 73 N CA -1.795 51.377 53.050 0.204 0.000 0.929 73 N CB 1.818 40.413 38.487 0.181 0.000 1.063 73 N HN 0.024 nan 8.380 nan 0.000 0.472 74 P HA -0.133 nan 4.420 nan 0.000 0.217 74 P C 1.309 178.635 177.300 0.044 0.000 1.148 74 P CA 1.569 64.784 63.100 0.192 0.000 0.828 74 P CB 0.200 32.044 31.700 0.240 0.000 0.783 75 M N -2.662 116.918 119.600 -0.032 0.000 2.435 75 M HA 0.018 4.498 4.480 -0.000 0.000 0.265 75 M C 1.197 177.467 176.300 -0.050 0.000 1.104 75 M CA 0.541 55.784 55.300 -0.095 0.000 1.140 75 M CB -1.160 31.387 32.600 -0.088 0.000 1.372 75 M HN -0.083 nan 8.290 nan 0.000 0.456 76 c N 2.289 120.891 118.600 0.003 0.000 2.713 76 c HA 0.213 4.783 4.570 -0.000 0.000 0.330 76 c C 0.690 174.810 174.090 0.049 0.000 1.416 76 c CA -0.630 55.710 56.329 0.018 0.000 2.351 76 c CB 0.236 42.792 42.510 0.078 0.000 2.388 76 c HN 0.546 nan 8.230 nan 0.000 0.729 77 D N -0.889 119.547 120.400 0.060 0.000 2.614 77 D HA 0.286 4.926 4.640 -0.000 0.000 0.264 77 D C 0.174 176.596 176.300 0.204 0.000 1.092 77 D CA -0.602 53.473 54.000 0.125 0.000 1.071 77 D CB 0.272 41.140 40.800 0.114 0.000 1.443 77 D HN 0.619 nan 8.370 nan 0.000 0.528 78 E N -0.367 119.959 120.200 0.211 0.000 2.400 78 E HA -0.004 4.346 4.350 -0.000 0.000 0.195 78 E C 0.574 177.363 176.600 0.314 0.000 1.012 78 E CA -0.349 56.191 56.400 0.234 0.000 0.875 78 E CB -0.265 29.493 29.700 0.096 0.000 0.859 78 E HN 0.377 nan 8.360 nan 0.000 0.498 79 F N 3.164 123.161 119.950 0.078 0.000 2.447 79 F HA 0.006 4.533 4.527 -0.000 0.000 0.339 79 F C -0.106 175.707 175.800 0.023 0.000 1.196 79 F CA -0.624 57.400 58.000 0.041 0.000 0.969 79 F CB -0.145 38.860 39.000 0.009 0.000 1.106 79 F HN -0.123 nan 8.300 nan 0.000 0.594 80 I N 4.390 125.307 120.570 0.578 0.000 2.882 80 I HA 0.007 4.176 4.170 -0.000 0.000 0.316 80 I C -0.485 175.783 176.117 0.251 0.000 1.500 80 I CA -0.607 60.906 61.300 0.355 0.000 0.808 80 I CB -0.680 37.370 38.000 0.084 0.000 1.803 80 I HN 0.223 nan 8.210 nan 0.000 0.658 81 N N 4.591 123.374 118.700 0.139 0.000 2.416 81 N HA 0.394 5.134 4.740 -0.000 0.000 0.271 81 N C -1.064 174.462 175.510 0.026 0.000 1.245 81 N CA -0.150 52.940 53.050 0.067 0.000 0.940 81 N CB 0.649 39.105 38.487 -0.052 0.000 1.175 81 N HN 0.358 nan 8.380 nan 0.000 0.483 82 P HA 0.208 nan 4.420 nan 0.000 0.450 82 P C -0.713 176.606 177.300 0.031 0.000 1.203 82 P CA 0.234 63.368 63.100 0.057 0.000 1.744 82 P CB 1.668 33.354 31.700 -0.025 0.000 1.453 83 E N 0.193 120.442 120.200 0.082 0.000 2.352 83 E HA 0.492 4.842 4.350 -0.000 0.000 0.280 83 E C -1.973 174.682 176.600 0.092 0.000 0.930 83 E CA -0.786 55.575 56.400 -0.064 0.000 0.765 83 E CB 1.756 31.440 29.700 -0.026 0.000 1.219 83 E HN 0.045 nan 8.360 nan 0.000 0.434 84 W N 1.871 123.104 121.300 -0.110 0.000 3.025 84 W HA 0.529 5.189 4.660 -0.000 0.000 0.343 84 W C -0.338 176.116 176.519 -0.108 0.000 1.246 84 W CA -0.134 57.115 57.345 -0.160 0.000 1.178 84 W CB 0.456 29.753 29.460 -0.273 0.000 1.463 84 W HN 0.333 nan 8.180 nan 0.000 0.578 85 S N -0.570 115.242 115.700 0.186 0.000 2.539 85 S HA 0.369 4.839 4.470 -0.000 0.000 0.226 85 S C -0.296 174.500 174.600 0.327 0.000 1.054 85 S CA 0.657 58.967 58.200 0.182 0.000 0.910 85 S CB -0.157 63.173 63.200 0.217 0.000 0.818 85 S HN 0.954 nan 8.310 nan 0.000 0.490 86 Y N -1.079 119.316 120.300 0.157 0.000 2.677 86 Y HA 0.748 5.298 4.550 -0.000 0.000 0.334 86 Y C -1.643 174.238 175.900 -0.031 0.000 1.196 86 Y CA -1.744 56.401 58.100 0.075 0.000 1.059 86 Y CB 0.535 38.989 38.460 -0.010 0.000 1.315 86 Y HN -0.035 nan 8.280 nan 0.000 0.455 87 I N 2.276 122.787 120.570 -0.097 0.000 2.460 87 I HA 0.572 4.741 4.170 -0.000 0.000 0.298 87 I C -0.932 175.055 176.117 -0.216 0.000 0.989 87 I CA -1.348 59.732 61.300 -0.366 0.000 1.173 87 I CB 2.010 39.778 38.000 -0.386 0.000 1.338 87 I HN 0.513 nan 8.210 nan 0.000 0.456 88 V N 5.474 125.202 119.914 -0.311 0.000 2.325 88 V HA 0.304 4.424 4.120 -0.000 0.000 0.280 88 V C -0.144 175.821 176.094 -0.214 0.000 1.016 88 V CA -0.664 61.526 62.300 -0.183 0.000 0.818 88 V CB 0.969 32.708 31.823 -0.139 0.000 1.019 88 V HN 0.683 nan 8.190 nan 0.000 0.434 89 E N 3.119 123.218 120.200 -0.168 0.000 2.283 89 E HA 0.433 4.783 4.350 -0.000 0.000 0.271 89 E C -0.262 176.272 176.600 -0.111 0.000 1.031 89 E CA -0.710 55.600 56.400 -0.150 0.000 0.868 89 E CB 1.869 31.495 29.700 -0.124 0.000 1.094 89 E HN 0.518 nan 8.360 nan 0.000 0.401 90 K N 0.431 120.771 120.400 -0.100 0.000 2.132 90 K HA 0.149 4.469 4.320 -0.000 0.000 0.240 90 K C 0.982 177.549 176.600 -0.055 0.000 1.036 90 K CA 0.030 56.273 56.287 -0.074 0.000 0.888 90 K CB 0.514 32.972 32.500 -0.069 0.000 1.071 90 K HN 0.571 nan 8.250 nan 0.000 0.502 91 A N 1.562 124.357 122.820 -0.042 0.000 1.883 91 A HA -0.138 4.182 4.320 -0.000 0.000 0.217 91 A C 0.457 178.027 177.584 -0.024 0.000 1.186 91 A CA 1.507 53.527 52.037 -0.029 0.000 0.624 91 A CB -0.159 18.828 19.000 -0.021 0.000 0.822 91 A HN 0.708 nan 8.150 nan 0.000 0.444 92 N N 0.356 119.041 118.700 -0.025 0.000 2.750 92 N HA 0.274 5.014 4.740 -0.000 0.000 0.253 92 N C -3.142 172.354 175.510 -0.024 0.000 1.408 92 N CA -0.949 52.090 53.050 -0.018 0.000 0.780 92 N CB 0.967 39.446 38.487 -0.012 0.000 1.191 92 N HN 0.238 nan 8.380 nan 0.000 0.511 93 P HA 0.016 nan 4.420 nan 0.000 0.264 93 P C 1.177 178.463 177.300 -0.024 0.000 1.183 93 P CA -0.179 62.900 63.100 -0.036 0.000 0.763 93 P CB 1.426 33.103 31.700 -0.037 0.000 0.807 94 V N 1.239 121.135 119.914 -0.030 0.000 2.719 94 V HA -0.082 4.038 4.120 -0.000 0.000 0.252 94 V C 0.595 176.680 176.094 -0.015 0.000 1.065 94 V CA 1.350 63.636 62.300 -0.024 0.000 1.086 94 V CB -1.093 30.711 31.823 -0.032 0.000 0.700 94 V HN 0.521 nan 8.190 nan 0.000 0.467 95 N N 0.783 119.473 118.700 -0.015 0.000 2.446 95 N HA 0.456 5.196 4.740 -0.000 0.000 0.265 95 N C -0.710 174.814 175.510 0.022 0.000 0.975 95 N CA -0.311 52.739 53.050 0.001 0.000 0.928 95 N CB 1.261 39.744 38.487 -0.008 0.000 1.160 95 N HN 0.171 nan 8.380 nan 0.000 0.495 96 L N 2.706 124.007 121.223 0.130 0.000 2.617 96 L HA 0.023 4.363 4.340 -0.000 0.000 0.282 96 L C 1.591 178.598 176.870 0.229 0.000 1.174 96 L CA -0.589 54.424 54.840 0.289 0.000 1.016 96 L CB -0.535 41.680 42.059 0.259 0.000 1.337 96 L HN 0.818 nan 8.230 nan 0.000 0.460 97 c N 1.983 120.675 118.600 0.154 0.000 2.393 97 c HA -0.248 4.322 4.570 -0.000 0.000 0.276 97 c C 1.377 175.509 174.090 0.070 0.000 1.215 97 c CA 0.079 56.421 56.329 0.022 0.000 1.743 97 c CB -0.915 41.526 42.510 -0.115 0.000 2.044 97 c HN 0.598 nan 8.230 nan 0.000 0.464 98 Y N 5.069 125.353 120.300 -0.027 0.000 2.436 98 Y HA 0.403 4.953 4.550 -0.000 0.000 0.336 98 Y C -1.835 174.185 175.900 0.200 0.000 1.049 98 Y CA -2.459 55.708 58.100 0.112 0.000 1.294 98 Y CB 0.369 38.933 38.460 0.172 0.000 1.179 98 Y HN 0.310 nan 8.280 nan 0.000 0.520 99 P HA 0.357 nan 4.420 nan 0.000 0.272 99 P C -0.121 177.251 177.300 0.120 0.000 1.223 99 P CA 0.318 63.411 63.100 -0.011 0.000 0.784 99 P CB 1.522 33.147 31.700 -0.126 0.000 0.923 100 G N 0.495 109.374 108.800 0.131 0.000 2.399 100 G HA2 0.277 4.237 3.960 -0.000 0.000 0.256 100 G HA3 0.277 4.237 3.960 -0.000 0.000 0.256 100 G C -2.108 172.857 174.900 0.107 0.000 1.236 100 G CA -0.307 44.880 45.100 0.146 0.000 0.914 100 G HN 0.537 nan 8.290 nan 0.000 0.482 101 D N -1.035 119.420 120.400 0.092 0.000 2.661 101 D HA 0.657 5.297 4.640 -0.000 0.000 0.228 101 D C -1.886 174.452 176.300 0.064 0.000 1.210 101 D CA -0.270 53.766 54.000 0.060 0.000 0.826 101 D CB 2.856 43.659 40.800 0.004 0.000 1.542 101 D HN 0.248 nan 8.370 nan 0.000 0.447 102 F N 1.720 121.607 119.950 -0.106 0.000 2.547 102 F HA 0.346 4.873 4.527 -0.000 0.000 0.316 102 F C -0.267 175.481 175.800 -0.086 0.000 1.121 102 F CA -0.794 57.129 58.000 -0.127 0.000 0.911 102 F CB 1.548 40.365 39.000 -0.305 0.000 1.179 102 F HN 0.126 nan 8.300 nan 0.000 0.443 103 N N 3.326 122.013 118.700 -0.021 0.000 2.479 103 N HA 0.209 4.949 4.740 -0.000 0.000 0.285 103 N C -0.774 174.951 175.510 0.358 0.000 1.075 103 N CA 0.156 53.185 53.050 -0.035 0.000 0.967 103 N CB 0.583 38.754 38.487 -0.527 0.000 1.137 103 N HN 0.575 nan 8.380 nan 0.000 0.472 104 D N 1.613 122.201 120.400 0.314 0.000 2.708 104 D HA -0.267 4.373 4.640 -0.000 0.000 0.236 104 D C 0.382 177.049 176.300 0.613 0.000 1.146 104 D CA 0.441 54.702 54.000 0.435 0.000 0.662 104 D CB -0.989 40.073 40.800 0.436 0.000 1.059 104 D HN 0.536 nan 8.370 nan 0.000 0.428 105 Y N 0.885 121.380 120.300 0.325 0.000 2.070 105 Y HA -0.238 4.312 4.550 -0.000 0.000 0.280 105 Y C 2.056 177.969 175.900 0.022 0.000 1.148 105 Y CA 2.443 60.611 58.100 0.114 0.000 1.125 105 Y CB -0.216 38.239 38.460 -0.008 0.000 0.975 105 Y HN 0.042 nan 8.280 nan 0.000 0.492 106 E N 0.237 120.422 120.200 -0.026 0.000 2.058 106 E HA -0.197 4.152 4.350 -0.000 0.000 0.194 106 E C 2.155 178.743 176.600 -0.021 0.000 0.997 106 E CA 1.673 57.992 56.400 -0.135 0.000 0.801 106 E CB -0.293 29.381 29.700 -0.043 0.000 0.746 106 E HN 0.446 nan 8.360 nan 0.000 0.450 107 E N 0.185 120.458 120.200 0.122 0.000 2.070 107 E HA -0.205 4.145 4.350 -0.000 0.000 0.197 107 E C 2.174 178.879 176.600 0.176 0.000 1.004 107 E CA 0.789 57.312 56.400 0.205 0.000 0.805 107 E CB -0.382 29.510 29.700 0.320 0.000 0.744 107 E HN 0.176 nan 8.360 nan 0.000 0.451 108 L N 1.727 122.997 121.223 0.079 0.000 2.012 108 L HA -0.201 4.138 4.340 -0.000 0.000 0.210 108 L C 2.085 178.813 176.870 -0.237 0.000 1.073 108 L CA 1.929 56.552 54.840 -0.363 0.000 0.748 108 L CB -0.351 41.234 42.059 -0.789 0.000 0.891 108 L HN -0.044 nan 8.230 nan 0.000 0.431 109 K N -1.451 118.794 120.400 -0.259 0.000 2.044 109 K HA -0.302 4.018 4.320 -0.000 0.000 0.210 109 K C 2.215 178.774 176.600 -0.067 0.000 1.049 109 K CA 1.971 58.118 56.287 -0.233 0.000 0.927 109 K CB -0.510 31.754 32.500 -0.393 0.000 0.713 109 K HN 0.493 nan 8.250 nan 0.000 0.443 110 H N 0.564 119.577 119.070 -0.094 0.000 2.321 110 H HA -0.094 4.462 4.556 -0.000 0.000 0.300 110 H C 1.882 177.214 175.328 0.007 0.000 1.087 110 H CA 1.408 57.439 56.048 -0.028 0.000 1.319 110 H CB -0.138 29.623 29.762 -0.001 0.000 1.379 110 H HN 0.058 nan 8.280 nan 0.000 0.501 111 L N 0.081 121.351 121.223 0.078 0.000 2.127 111 L HA -0.116 4.223 4.340 -0.000 0.000 0.211 111 L C 1.693 178.557 176.870 -0.009 0.000 1.089 111 L CA 1.559 56.422 54.840 0.037 0.000 0.757 111 L CB -0.421 41.680 42.059 0.069 0.000 0.899 111 L HN 0.416 nan 8.230 nan 0.000 0.434 112 L N -1.157 120.071 121.223 0.008 0.000 2.567 112 L HA 0.030 4.370 4.340 -0.000 0.000 0.225 112 L C 2.326 179.347 176.870 0.251 0.000 1.119 112 L CA 0.651 55.570 54.840 0.132 0.000 0.871 112 L CB -0.313 41.849 42.059 0.171 0.000 1.036 112 L HN 0.386 nan 8.230 nan 0.000 0.459 113 S N 0.140 115.882 115.700 0.071 0.000 2.419 113 S HA -0.200 4.270 4.470 -0.000 0.000 0.235 113 S C 1.125 175.861 174.600 0.225 0.000 1.019 113 S CA 0.606 58.867 58.200 0.102 0.000 0.982 113 S CB -0.107 63.044 63.200 -0.081 0.000 0.789 113 S HN 0.483 nan 8.310 nan 0.000 0.490 114 R N -0.090 120.422 120.500 0.021 0.000 2.510 114 R HA 0.564 4.904 4.340 -0.000 0.000 0.287 114 R C -2.116 173.950 176.300 -0.391 0.000 1.084 114 R CA -0.634 55.370 56.100 -0.160 0.000 0.934 114 R CB 1.013 31.271 30.300 -0.070 0.000 1.201 114 R HN 0.213 nan 8.270 nan 0.000 0.431 115 I N 3.878 123.959 120.570 -0.816 0.000 2.569 115 I HA 0.149 4.319 4.170 -0.000 0.000 0.290 115 I C 0.298 176.106 176.117 -0.515 0.000 1.088 115 I CA -0.735 60.119 61.300 -0.744 0.000 1.047 115 I CB 2.123 39.367 38.000 -1.260 0.000 1.237 115 I HN 0.789 nan 8.210 nan 0.000 0.421 116 N N 3.285 121.844 118.700 -0.234 0.000 2.333 116 N HA -0.017 4.723 4.740 -0.000 0.000 0.178 116 N C 0.060 175.573 175.510 0.004 0.000 1.018 116 N CA 1.098 54.090 53.050 -0.097 0.000 0.882 116 N CB 0.431 38.901 38.487 -0.028 0.000 0.984 116 N HN 0.591 nan 8.380 nan 0.000 0.434 117 H N -1.499 117.517 119.070 -0.091 0.000 3.085 117 H HA 0.264 4.819 4.556 -0.000 0.000 0.356 117 H C -1.988 173.400 175.328 0.100 0.000 1.178 117 H CA -0.646 55.406 56.048 0.006 0.000 1.214 117 H CB 0.621 30.396 29.762 0.022 0.000 1.881 117 H HN -0.023 nan 8.280 nan 0.000 0.538 118 F N 3.410 123.133 119.950 -0.378 0.000 2.605 118 F HA 0.355 4.882 4.527 -0.000 0.000 0.320 118 F C -1.518 174.209 175.800 -0.121 0.000 1.159 118 F CA -0.309 57.627 58.000 -0.107 0.000 0.999 118 F CB 1.606 40.596 39.000 -0.018 0.000 1.258 118 F HN 0.627 nan 8.300 nan 0.000 0.464 119 E N 5.629 125.685 120.200 -0.241 0.000 2.321 119 E HA 0.227 4.577 4.350 -0.000 0.000 0.281 119 E C -1.866 174.682 176.600 -0.086 0.000 0.910 119 E CA -0.869 55.489 56.400 -0.070 0.000 0.770 119 E CB 1.991 31.722 29.700 0.052 0.000 1.225 119 E HN 0.614 nan 8.360 nan 0.000 0.417 120 K N 5.345 125.734 120.400 -0.019 0.000 2.227 120 K HA 0.364 4.684 4.320 -0.000 0.000 0.280 120 K C -0.799 175.759 176.600 -0.069 0.000 1.041 120 K CA -0.509 55.699 56.287 -0.130 0.000 0.905 120 K CB 0.638 33.092 32.500 -0.076 0.000 1.068 120 K HN 0.433 nan 8.250 nan 0.000 0.470 121 I N 3.532 124.044 120.570 -0.098 0.000 2.545 121 I HA 0.122 4.292 4.170 -0.000 0.000 0.292 121 I C 0.003 176.136 176.117 0.026 0.000 1.040 121 I CA -0.598 60.698 61.300 -0.007 0.000 1.068 121 I CB 1.901 39.877 38.000 -0.040 0.000 1.251 121 I HN 0.693 nan 8.210 nan 0.000 0.424 122 Q N 4.474 124.291 119.800 0.028 0.000 2.381 122 Q HA 0.099 4.438 4.340 -0.000 0.000 0.243 122 Q C 0.394 176.230 176.000 -0.274 0.000 1.154 122 Q CA -0.169 55.494 55.803 -0.233 0.000 0.899 122 Q CB 0.631 29.237 28.738 -0.221 0.000 1.396 122 Q HN 0.498 nan 8.270 nan 0.000 0.485 123 I N 4.427 124.788 120.570 -0.347 0.000 2.162 123 I HA -0.079 4.091 4.170 -0.000 0.000 0.238 123 I C 1.079 176.993 176.117 -0.338 0.000 1.076 123 I CA 1.060 62.074 61.300 -0.477 0.000 1.353 123 I CB -0.014 37.654 38.000 -0.553 0.000 1.063 123 I HN 0.646 nan 8.210 nan 0.000 0.408 124 I N -2.891 117.528 120.570 -0.253 0.000 2.846 124 I HA 0.280 4.450 4.170 -0.000 0.000 0.307 124 I C 1.315 177.304 176.117 -0.213 0.000 1.053 124 I CA -0.332 60.846 61.300 -0.203 0.000 1.050 124 I CB 1.792 39.721 38.000 -0.118 0.000 1.239 124 I HN 0.208 nan 8.210 nan 0.000 0.439 125 S N 1.596 117.310 115.700 0.022 0.000 2.498 125 S HA -0.310 4.160 4.470 -0.000 0.000 0.327 125 S C 1.202 175.773 174.600 -0.049 0.000 1.055 125 S CA 1.727 59.940 58.200 0.022 0.000 1.107 125 S CB -2.039 61.162 63.200 0.002 0.000 0.593 125 S HN 1.005 nan 8.310 nan 0.000 0.517 126 S N -1.682 113.886 115.700 -0.220 0.000 2.631 126 S HA 0.196 4.666 4.470 -0.000 0.000 0.217 126 S C -0.077 174.287 174.600 -0.392 0.000 0.958 126 S CA -0.700 57.300 58.200 -0.332 0.000 0.920 126 S CB -0.674 62.259 63.200 -0.445 0.000 0.776 126 S HN 0.707 nan 8.310 nan 0.000 0.517 127 W N 3.372 124.657 121.300 -0.025 0.000 2.226 127 W HA 0.411 5.071 4.660 -0.000 0.000 0.379 127 W C 1.493 178.019 176.519 0.012 0.000 0.923 127 W CA -0.525 56.819 57.345 -0.003 0.000 1.524 127 W CB 0.325 29.769 29.460 -0.027 0.000 1.552 127 W HN 0.362 nan 8.180 nan 0.000 0.337 128 S N -0.214 115.586 115.700 0.167 0.000 2.377 128 S HA -0.135 4.335 4.470 -0.000 0.000 0.223 128 S C 1.538 176.183 174.600 0.076 0.000 1.030 128 S CA 1.033 59.285 58.200 0.085 0.000 0.970 128 S CB -0.438 62.779 63.200 0.029 0.000 0.830 128 S HN 0.296 nan 8.310 nan 0.000 0.473 129 S N 0.421 116.180 115.700 0.098 0.000 2.573 129 S HA 0.442 4.912 4.470 -0.000 0.000 0.244 129 S C -0.423 173.976 174.600 -0.336 0.000 0.984 129 S CA -0.777 57.381 58.200 -0.071 0.000 1.001 129 S CB -0.423 62.719 63.200 -0.096 0.000 0.788 129 S HN 0.633 nan 8.310 nan 0.000 0.456 130 H N 0.147 119.201 119.070 -0.027 0.000 2.985 130 H HA 0.514 5.070 4.556 -0.000 0.000 0.360 130 H C -0.933 174.341 175.328 -0.090 0.000 1.221 130 H CA -0.800 55.162 56.048 -0.143 0.000 1.121 130 H CB 0.765 30.349 29.762 -0.296 0.000 1.854 130 H HN 0.018 nan 8.280 nan 0.000 0.551 131 E N 1.064 121.255 120.200 -0.015 0.000 2.105 131 E HA 0.308 4.658 4.350 -0.000 0.000 0.285 131 E C -0.277 176.257 176.600 -0.110 0.000 1.055 131 E CA -0.338 56.025 56.400 -0.062 0.000 0.843 131 E CB 1.196 30.832 29.700 -0.107 0.000 1.067 131 E HN 0.683 nan 8.360 nan 0.000 0.398 132 A N 4.988 127.769 122.820 -0.065 0.000 2.640 132 A HA 0.154 4.474 4.320 -0.000 0.000 0.282 132 A C 1.382 178.911 177.584 -0.092 0.000 1.357 132 A CA -0.220 51.761 52.037 -0.093 0.000 0.946 132 A CB -0.542 18.495 19.000 0.062 0.000 1.065 132 A HN 0.853 nan 8.150 nan 0.000 0.541 133 L N -2.148 118.954 121.223 -0.201 0.000 5.465 133 L HA -0.308 4.032 4.340 -0.000 0.000 0.446 133 L C 1.562 178.171 176.870 -0.435 0.000 0.961 133 L CA 1.116 55.794 54.840 -0.270 0.000 1.155 133 L CB -1.564 40.329 42.059 -0.277 0.000 1.456 133 L HN 0.639 nan 8.230 nan 0.000 0.681 134 G N 1.162 109.614 108.800 -0.580 0.000 2.563 134 G HA2 0.371 4.331 3.960 -0.000 0.000 0.295 134 G HA3 0.371 4.331 3.960 -0.000 0.000 0.295 134 G C -0.397 174.164 174.900 -0.565 0.000 0.874 134 G CA 0.180 44.669 45.100 -1.018 0.000 1.642 134 G HN 0.025 nan 8.290 nan 0.000 0.483 135 V N 1.291 120.932 119.914 -0.455 0.000 2.969 135 V HA 0.751 4.871 4.120 -0.000 0.000 0.304 135 V C -0.296 175.828 176.094 0.050 0.000 1.192 135 V CA -0.501 61.762 62.300 -0.061 0.000 0.962 135 V CB 2.419 34.201 31.823 -0.068 0.000 1.045 135 V HN 1.002 nan 8.190 nan 0.000 0.428 136 S N 1.758 117.594 115.700 0.226 0.000 2.607 136 S HA 0.470 4.940 4.470 -0.000 0.000 0.273 136 S C 0.796 175.520 174.600 0.206 0.000 1.148 136 S CA 0.185 58.538 58.200 0.256 0.000 0.833 136 S CB 2.018 65.502 63.200 0.474 0.000 1.130 136 S HN 1.275 nan 8.310 nan 0.000 0.470 137 S N 1.267 117.067 115.700 0.166 0.000 2.522 137 S HA 0.118 4.588 4.470 -0.000 0.000 0.227 137 S C 1.905 176.574 174.600 0.114 0.000 0.986 137 S CA 0.541 58.811 58.200 0.117 0.000 0.929 137 S CB -0.755 62.495 63.200 0.084 0.000 0.769 137 S HN 1.217 nan 8.310 nan 0.000 0.529 138 A N 0.553 123.469 122.820 0.160 0.000 2.019 138 A HA 0.022 4.342 4.320 -0.000 0.000 0.219 138 A C 1.369 179.005 177.584 0.087 0.000 1.164 138 A CA 0.972 53.082 52.037 0.121 0.000 0.644 138 A CB -0.931 18.160 19.000 0.153 0.000 0.805 138 A HN 0.682 nan 8.150 nan 0.000 0.449 139 c N 1.447 120.110 118.600 0.105 0.000 2.503 139 c HA 0.382 4.952 4.570 -0.000 0.000 0.356 139 c C -2.594 171.536 174.090 0.067 0.000 1.168 139 c CA -1.801 54.542 56.329 0.024 0.000 1.655 139 c CB -0.391 42.073 42.510 -0.076 0.000 1.660 139 c HN 0.381 nan 8.230 nan 0.000 0.484 140 P HA 0.043 nan 4.420 nan 0.000 0.276 140 P C -0.157 177.189 177.300 0.076 0.000 1.243 140 P CA 0.424 63.566 63.100 0.070 0.000 0.768 140 P CB 1.129 32.851 31.700 0.036 0.000 0.856 141 Y N 4.083 124.396 120.300 0.021 0.000 2.362 141 Y HA 0.046 4.596 4.550 -0.000 0.000 0.258 141 Y C 1.549 177.459 175.900 0.017 0.000 1.048 141 Y CA 1.084 59.195 58.100 0.019 0.000 1.070 141 Y CB 0.183 38.661 38.460 0.029 0.000 1.028 141 Y HN 0.271 nan 8.280 nan 0.000 0.475 142 Q N 0.317 120.329 119.800 0.354 0.000 2.553 142 Q HA 0.265 4.605 4.340 -0.000 0.000 0.395 142 Q C 0.291 176.354 176.000 0.105 0.000 0.971 142 Q CA 0.309 56.212 55.803 0.166 0.000 1.090 142 Q CB 0.788 29.696 28.738 0.283 0.000 1.328 142 Q HN 0.909 nan 8.270 nan 0.000 0.413 143 G N 0.800 109.643 108.800 0.072 0.000 2.527 143 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.218 143 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.218 143 G C 0.325 175.266 174.900 0.069 0.000 1.177 143 G CA -0.477 44.656 45.100 0.055 0.000 0.695 143 G HN 0.309 nan 8.290 nan 0.000 0.517 144 K N 2.282 122.737 120.400 0.092 0.000 2.448 144 K HA 0.402 4.722 4.320 -0.000 0.000 0.278 144 K C 1.123 177.786 176.600 0.105 0.000 1.009 144 K CA 0.623 56.961 56.287 0.084 0.000 0.995 144 K CB 0.816 33.363 32.500 0.077 0.000 0.917 144 K HN 0.658 nan 8.250 nan 0.000 0.481 145 S N 1.157 116.906 115.700 0.081 0.000 2.614 145 S HA 0.357 4.827 4.470 -0.000 0.000 0.265 145 S C 0.243 174.909 174.600 0.110 0.000 1.303 145 S CA -0.385 57.873 58.200 0.097 0.000 1.000 145 S CB 1.727 64.977 63.200 0.082 0.000 0.935 145 S HN 0.675 nan 8.310 nan 0.000 0.551 146 S N 0.583 116.371 115.700 0.146 0.000 3.047 146 S HA 0.751 5.221 4.470 -0.000 0.000 0.308 146 S C -1.993 172.772 174.600 0.275 0.000 1.245 146 S CA -0.574 57.730 58.200 0.174 0.000 1.109 146 S CB 0.072 63.380 63.200 0.179 0.000 1.417 146 S HN 1.346 nan 8.310 nan 0.000 0.555 147 F N -0.041 119.921 119.950 0.020 0.000 2.878 147 F HA 0.511 5.038 4.527 -0.000 0.000 0.322 147 F C -1.807 173.974 175.800 -0.030 0.000 1.154 147 F CA -1.171 56.793 58.000 -0.059 0.000 0.896 147 F CB 0.353 39.404 39.000 0.084 0.000 1.313 147 F HN 0.659 nan 8.300 nan 0.000 0.451 148 F N 4.374 123.965 119.950 -0.600 0.000 2.623 148 F HA 0.096 4.623 4.527 -0.000 0.000 0.386 148 F C 1.678 177.492 175.800 0.023 0.000 1.068 148 F CA 0.350 58.158 58.000 -0.321 0.000 1.265 148 F CB 0.309 39.001 39.000 -0.514 0.000 1.026 148 F HN 0.360 nan 8.300 nan 0.000 0.568 149 R N 1.677 122.323 120.500 0.243 0.000 2.090 149 R HA -0.084 4.256 4.340 -0.000 0.000 0.228 149 R C 1.005 177.477 176.300 0.287 0.000 1.110 149 R CA 1.001 57.242 56.100 0.235 0.000 0.973 149 R CB -0.150 30.251 30.300 0.169 0.000 0.869 149 R HN 0.585 nan 8.270 nan 0.000 0.440 150 N N 0.309 119.156 118.700 0.245 0.000 2.370 150 N HA 0.039 4.779 4.740 -0.000 0.000 0.198 150 N C -0.438 175.207 175.510 0.225 0.000 1.156 150 N CA 0.228 53.459 53.050 0.302 0.000 0.839 150 N CB 0.930 39.509 38.487 0.153 0.000 0.989 150 N HN -0.069 nan 8.380 nan 0.000 0.468 151 V N 0.110 120.165 119.914 0.235 0.000 3.048 151 V HA 0.359 4.479 4.120 -0.000 0.000 0.303 151 V C -1.296 174.979 176.094 0.302 0.000 1.214 151 V CA -0.754 61.674 62.300 0.214 0.000 0.984 151 V CB 2.857 34.795 31.823 0.192 0.000 1.054 151 V HN -0.265 nan 8.190 nan 0.000 0.430 152 V N 3.718 123.720 119.914 0.148 0.000 2.555 152 V HA 0.472 4.592 4.120 -0.000 0.000 0.302 152 V C -1.080 175.015 176.094 0.002 0.000 1.038 152 V CA -0.626 61.719 62.300 0.075 0.000 0.887 152 V CB 1.948 33.720 31.823 -0.084 0.000 0.991 152 V HN 0.878 nan 8.190 nan 0.000 0.434 153 W N 6.837 127.957 121.300 -0.299 0.000 2.295 153 W HA 0.593 5.253 4.660 -0.000 0.000 0.333 153 W C -0.888 175.424 176.519 -0.345 0.000 0.990 153 W CA -1.660 55.428 57.345 -0.429 0.000 1.453 153 W CB 0.401 29.343 29.460 -0.863 0.000 1.263 153 W HN 0.439 nan 8.180 nan 0.000 0.380 154 L N 7.165 128.389 121.223 0.003 0.000 2.349 154 L HA 0.296 4.636 4.340 -0.000 0.000 0.275 154 L C -0.018 176.902 176.870 0.082 0.000 1.115 154 L CA -0.579 54.175 54.840 -0.144 0.000 0.820 154 L CB 0.499 42.337 42.059 -0.369 0.000 1.135 154 L HN 0.141 nan 8.230 nan 0.000 0.445 155 I N 2.447 122.989 120.570 -0.048 0.000 2.846 155 I HA 0.249 4.419 4.170 -0.000 0.000 0.307 155 I C -0.128 176.050 176.117 0.102 0.000 1.053 155 I CA -0.811 60.475 61.300 -0.023 0.000 1.050 155 I CB 1.982 39.795 38.000 -0.311 0.000 1.239 155 I HN 0.491 nan 8.210 nan 0.000 0.439 156 K N 3.766 124.274 120.400 0.180 0.000 2.485 156 K HA 0.130 4.450 4.320 -0.000 0.000 0.277 156 K C -0.512 176.074 176.600 -0.022 0.000 0.990 156 K CA -0.105 56.267 56.287 0.141 0.000 0.994 156 K CB 0.789 33.379 32.500 0.150 0.000 0.906 156 K HN 0.462 nan 8.250 nan 0.000 0.488 157 K N 2.450 122.803 120.400 -0.078 0.000 2.203 157 K HA 0.102 4.422 4.320 -0.000 0.000 0.251 157 K C -0.316 176.241 176.600 -0.071 0.000 0.944 157 K CA -0.532 55.703 56.287 -0.088 0.000 0.829 157 K CB 0.922 33.349 32.500 -0.120 0.000 1.125 157 K HN 0.876 nan 8.250 nan 0.000 0.430 158 N N 0.209 118.876 118.700 -0.056 0.000 1.127 158 N HA -0.279 4.461 4.740 -0.000 0.000 0.124 158 N C -0.577 174.915 175.510 -0.030 0.000 0.690 158 N CA 1.985 55.011 53.050 -0.041 0.000 0.874 158 N CB -0.874 37.591 38.487 -0.038 0.000 1.192 158 N HN 0.495 nan 8.380 nan 0.000 0.573 159 S N -0.001 115.689 115.700 -0.018 0.000 2.457 159 S HA 0.480 4.949 4.470 -0.000 0.000 0.237 159 S C -1.066 173.545 174.600 0.019 0.000 1.213 159 S CA -0.253 57.946 58.200 -0.002 0.000 1.218 159 S CB 0.216 63.415 63.200 -0.002 0.000 0.922 159 S HN 0.487 nan 8.310 nan 0.000 0.488 160 T N 0.526 115.092 114.554 0.020 0.000 2.933 160 T HA 0.451 4.801 4.350 -0.000 0.000 0.305 160 T C -1.424 173.319 174.700 0.071 0.000 1.092 160 T CA -0.520 61.601 62.100 0.035 0.000 1.008 160 T CB 1.585 70.441 68.868 -0.022 0.000 1.102 160 T HN 0.253 nan 8.240 nan 0.000 0.469 161 Y N 2.540 122.833 120.300 -0.012 0.000 2.609 161 Y HA 0.404 4.954 4.550 -0.000 0.000 0.350 161 Y C -2.813 173.124 175.900 0.063 0.000 1.050 161 Y CA -2.261 55.853 58.100 0.024 0.000 1.290 161 Y CB 1.188 39.739 38.460 0.151 0.000 1.094 161 Y HN 0.431 nan 8.280 nan 0.000 0.583 162 P HA 0.055 nan 4.420 nan 0.000 0.269 162 P C -0.508 176.984 177.300 0.321 0.000 1.215 162 P CA 0.132 63.308 63.100 0.125 0.000 0.780 162 P CB 0.669 32.368 31.700 -0.001 0.000 0.898 163 T N 2.622 117.315 114.554 0.232 0.000 2.817 163 T HA 0.173 4.523 4.350 -0.000 0.000 0.295 163 T C 0.724 175.538 174.700 0.189 0.000 0.958 163 T CA -0.023 62.197 62.100 0.200 0.000 1.157 163 T CB -0.522 68.434 68.868 0.148 0.000 0.898 163 T HN 0.188 nan 8.240 nan 0.000 0.536 164 I N 3.746 124.410 120.570 0.157 0.000 2.471 164 I HA 0.182 4.352 4.170 -0.000 0.000 0.286 164 I C 0.708 176.886 176.117 0.102 0.000 1.079 164 I CA 0.166 61.546 61.300 0.134 0.000 1.398 164 I CB 0.467 38.523 38.000 0.094 0.000 1.403 164 I HN 0.419 nan 8.210 nan 0.000 0.530 165 K N 6.787 127.258 120.400 0.119 0.000 2.502 165 K HA 0.676 4.996 4.320 -0.000 0.000 0.254 165 K C -0.835 175.826 176.600 0.102 0.000 0.947 165 K CA -0.821 55.521 56.287 0.092 0.000 0.834 165 K CB 2.070 34.612 32.500 0.070 0.000 1.112 165 K HN 0.446 nan 8.250 nan 0.000 0.427 166 R N 1.300 121.878 120.500 0.130 0.000 2.579 166 R HA 0.336 4.676 4.340 -0.000 0.000 0.260 166 R C -1.714 174.710 176.300 0.207 0.000 1.103 166 R CA -0.340 55.851 56.100 0.152 0.000 0.942 166 R CB 1.564 31.978 30.300 0.190 0.000 1.251 166 R HN 0.789 nan 8.270 nan 0.000 0.450 167 S N 1.944 117.735 115.700 0.152 0.000 2.607 167 S HA 0.575 5.045 4.470 -0.000 0.000 0.273 167 S C -1.802 172.907 174.600 0.182 0.000 1.148 167 S CA -0.808 57.473 58.200 0.135 0.000 0.833 167 S CB 1.789 64.999 63.200 0.017 0.000 1.130 167 S HN 0.572 nan 8.310 nan 0.000 0.470 168 Y N 1.212 121.537 120.300 0.041 0.000 2.354 168 Y HA 0.597 5.147 4.550 -0.000 0.000 0.330 168 Y C -1.109 174.798 175.900 0.011 0.000 1.011 168 Y CA -0.665 57.457 58.100 0.037 0.000 1.099 168 Y CB 1.527 40.038 38.460 0.085 0.000 1.179 168 Y HN 0.897 nan 8.280 nan 0.000 0.442 169 N N 4.004 122.267 118.700 -0.729 0.000 2.422 169 N HA 0.121 4.861 4.740 -0.000 0.000 0.264 169 N C -0.860 174.107 175.510 -0.904 0.000 1.063 169 N CA -0.283 52.411 53.050 -0.593 0.000 0.959 169 N CB 0.414 38.683 38.487 -0.363 0.000 1.087 169 N HN 0.589 nan 8.380 nan 0.000 0.483 170 N N 1.691 120.143 118.700 -0.414 0.000 2.434 170 N HA -0.029 4.711 4.740 -0.000 0.000 0.273 170 N C 0.255 175.702 175.510 -0.105 0.000 1.210 170 N CA 0.035 53.001 53.050 -0.140 0.000 0.992 170 N CB 0.059 38.589 38.487 0.071 0.000 1.355 170 N HN 0.573 nan 8.380 nan 0.000 0.495 171 T N -0.979 113.507 114.554 -0.113 0.000 3.144 171 T HA 0.164 4.514 4.350 -0.000 0.000 0.249 171 T C 0.529 175.228 174.700 -0.002 0.000 1.089 171 T CA -0.346 61.719 62.100 -0.058 0.000 0.989 171 T CB -0.222 68.605 68.868 -0.067 0.000 0.992 171 T HN 0.253 nan 8.240 nan 0.000 0.540 172 N N 1.512 120.233 118.700 0.034 0.000 2.413 172 N HA 0.190 4.929 4.740 -0.000 0.000 0.266 172 N C 0.770 176.298 175.510 0.029 0.000 1.238 172 N CA -0.447 52.629 53.050 0.043 0.000 0.972 172 N CB 1.182 39.714 38.487 0.075 0.000 1.210 172 N HN 0.204 nan 8.380 nan 0.000 0.547 173 Q N -0.178 119.633 119.800 0.018 0.000 2.376 173 Q HA 0.017 4.357 4.340 -0.000 0.000 0.206 173 Q C -0.560 175.453 176.000 0.020 0.000 0.921 173 Q CA 0.651 56.461 55.803 0.011 0.000 0.911 173 Q CB 0.351 29.086 28.738 -0.005 0.000 1.032 173 Q HN 0.490 nan 8.270 nan 0.000 0.510 174 E N 1.308 121.525 120.200 0.028 0.000 2.343 174 E HA 0.088 4.438 4.350 -0.000 0.000 0.269 174 E C -0.928 175.718 176.600 0.076 0.000 1.047 174 E CA -0.313 56.114 56.400 0.045 0.000 0.874 174 E CB 0.700 30.431 29.700 0.051 0.000 1.033 174 E HN 0.051 nan 8.360 nan 0.000 0.409 175 D N 0.916 121.368 120.400 0.087 0.000 2.548 175 D HA 0.134 4.774 4.640 -0.000 0.000 0.231 175 D C -0.581 175.803 176.300 0.141 0.000 1.142 175 D CA 0.352 54.422 54.000 0.116 0.000 0.866 175 D CB 0.241 41.116 40.800 0.126 0.000 1.190 175 D HN 0.275 nan 8.370 nan 0.000 0.469 176 L N 0.587 121.911 121.223 0.170 0.000 2.385 176 L HA 0.543 4.883 4.340 -0.000 0.000 0.273 176 L C -1.286 175.730 176.870 0.243 0.000 0.990 176 L CA -1.204 53.748 54.840 0.186 0.000 0.821 176 L CB 1.517 43.676 42.059 0.166 0.000 1.279 176 L HN 0.173 nan 8.230 nan 0.000 0.412 177 L N 4.899 126.279 121.223 0.261 0.000 2.281 177 L HA 0.718 5.058 4.340 -0.000 0.000 0.285 177 L C -0.865 176.226 176.870 0.369 0.000 1.074 177 L CA 0.232 55.281 54.840 0.347 0.000 0.817 177 L CB 1.182 43.436 42.059 0.325 0.000 1.168 177 L HN 0.578 nan 8.230 nan 0.000 0.434 178 V N 6.317 126.510 119.914 0.464 0.000 2.680 178 V HA 0.550 4.670 4.120 -0.000 0.000 0.309 178 V C -0.166 176.311 176.094 0.638 0.000 1.052 178 V CA -0.646 61.959 62.300 0.508 0.000 0.908 178 V CB 1.805 33.956 31.823 0.547 0.000 1.001 178 V HN 0.668 nan 8.190 nan 0.000 0.431 179 L N 3.776 125.324 121.223 0.541 0.000 2.370 179 L HA 0.822 5.162 4.340 -0.000 0.000 0.266 179 L C -0.909 176.290 176.870 0.548 0.000 1.002 179 L CA -0.350 54.709 54.840 0.365 0.000 0.818 179 L CB 2.050 44.208 42.059 0.165 0.000 1.325 179 L HN 0.909 nan 8.230 nan 0.000 0.418 180 W N 1.041 122.541 121.300 0.332 0.000 3.025 180 W HA 0.893 5.553 4.660 -0.000 0.000 0.343 180 W C -0.772 175.974 176.519 0.378 0.000 1.246 180 W CA -0.911 56.614 57.345 0.300 0.000 1.178 180 W CB 1.146 30.826 29.460 0.367 0.000 1.463 180 W HN 0.632 nan 8.180 nan 0.000 0.578 181 G N 0.618 109.637 108.800 0.364 0.000 2.708 181 G HA2 0.726 4.686 3.960 -0.000 0.000 0.289 181 G HA3 0.726 4.686 3.960 -0.000 0.000 0.289 181 G C -2.073 172.856 174.900 0.047 0.000 1.416 181 G CA -1.102 44.004 45.100 0.010 0.000 0.829 181 G HN 0.511 nan 8.290 nan 0.000 0.480 182 I N 0.172 120.665 120.570 -0.128 0.000 2.693 182 I HA 0.400 4.570 4.170 -0.000 0.000 0.303 182 I C -0.362 175.564 176.117 -0.318 0.000 1.025 182 I CA -1.098 60.079 61.300 -0.205 0.000 1.086 182 I CB 1.719 39.508 38.000 -0.352 0.000 1.268 182 I HN 0.583 nan 8.210 nan 0.000 0.440 183 H N 5.138 123.982 119.070 -0.378 0.000 2.488 183 H HA 0.322 4.878 4.556 -0.000 0.000 0.322 183 H C -0.968 174.214 175.328 -0.243 0.000 1.078 183 H CA -0.461 55.408 56.048 -0.299 0.000 1.260 183 H CB 0.790 30.428 29.762 -0.205 0.000 1.425 183 H HN 0.476 nan 8.280 nan 0.000 0.471 184 H N 7.125 125.943 119.070 -0.421 0.000 2.724 184 H HA 0.176 4.732 4.556 -0.000 0.000 0.278 184 H C -2.187 172.837 175.328 -0.506 0.000 1.159 184 H CA -1.801 54.058 56.048 -0.316 0.000 1.254 184 H CB 1.026 30.697 29.762 -0.151 0.000 1.412 184 H HN 0.550 nan 8.280 nan 0.000 0.488 185 P HA -0.047 nan 4.420 nan 0.000 0.271 185 P C 0.833 178.154 177.300 0.035 0.000 1.244 185 P CA -0.131 62.924 63.100 -0.075 0.000 0.793 185 P CB 1.565 33.385 31.700 0.199 0.000 0.984 186 N N 0.124 118.883 118.700 0.099 0.000 2.250 186 N HA -0.118 4.622 4.740 -0.000 0.000 0.181 186 N C -0.188 175.362 175.510 0.067 0.000 1.017 186 N CA 1.069 54.165 53.050 0.077 0.000 0.866 186 N CB 0.062 38.603 38.487 0.090 0.000 0.985 186 N HN 0.552 nan 8.380 nan 0.000 0.429 187 D N -3.204 117.245 120.400 0.082 0.000 2.639 187 D HA 0.399 5.039 4.640 -0.000 0.000 0.271 187 D C 0.222 176.567 176.300 0.074 0.000 1.254 187 D CA -0.292 53.748 54.000 0.067 0.000 0.810 187 D CB 0.518 41.351 40.800 0.056 0.000 1.351 187 D HN -0.013 nan 8.370 nan 0.000 0.427 188 A N 0.453 123.308 122.820 0.060 0.000 1.908 188 A HA 0.090 4.410 4.320 -0.000 0.000 0.218 188 A C 2.202 179.821 177.584 0.058 0.000 1.181 188 A CA 2.797 54.870 52.037 0.060 0.000 0.627 188 A CB -1.434 17.593 19.000 0.046 0.000 0.818 188 A HN 0.828 nan 8.150 nan 0.000 0.445 189 A N -0.479 122.370 122.820 0.048 0.000 1.865 189 A HA -0.247 4.073 4.320 -0.000 0.000 0.217 189 A C 2.027 179.635 177.584 0.039 0.000 1.191 189 A CA 1.940 54.000 52.037 0.037 0.000 0.623 189 A CB -0.739 18.279 19.000 0.031 0.000 0.826 189 A HN 0.652 nan 8.150 nan 0.000 0.444 190 E N -1.022 119.213 120.200 0.059 0.000 2.130 190 E HA -0.272 4.078 4.350 -0.000 0.000 0.196 190 E C 2.262 178.905 176.600 0.071 0.000 0.998 190 E CA 1.320 57.764 56.400 0.073 0.000 0.806 190 E CB -0.091 29.688 29.700 0.131 0.000 0.738 190 E HN 0.582 nan 8.360 nan 0.000 0.459 191 Q N -0.158 119.711 119.800 0.116 0.000 2.002 191 Q HA -0.148 4.192 4.340 -0.000 0.000 0.204 191 Q C 2.303 178.356 176.000 0.088 0.000 0.988 191 Q CA 2.080 57.989 55.803 0.178 0.000 0.843 191 Q CB -0.650 28.189 28.738 0.168 0.000 0.908 191 Q HN 0.300 nan 8.270 nan 0.000 0.420 192 T N 1.286 115.872 114.554 0.053 0.000 2.788 192 T HA -0.134 4.216 4.350 -0.000 0.000 0.268 192 T C 1.786 176.469 174.700 -0.029 0.000 1.044 192 T CA 1.347 63.464 62.100 0.028 0.000 1.139 192 T CB -0.065 68.819 68.868 0.027 0.000 0.867 192 T HN 0.240 nan 8.240 nan 0.000 0.454 193 K N 0.572 120.937 120.400 -0.058 0.000 2.057 193 K HA -0.008 4.312 4.320 -0.000 0.000 0.207 193 K C 2.114 178.595 176.600 -0.199 0.000 1.049 193 K CA 1.091 57.319 56.287 -0.098 0.000 0.931 193 K CB -0.161 32.291 32.500 -0.081 0.000 0.714 193 K HN 0.335 nan 8.250 nan 0.000 0.440 194 L N -0.584 120.417 121.223 -0.370 0.000 2.168 194 L HA 0.016 4.356 4.340 -0.000 0.000 0.203 194 L C 0.327 176.778 176.870 -0.699 0.000 1.078 194 L CA 0.392 54.798 54.840 -0.722 0.000 0.780 194 L CB 0.012 41.340 42.059 -1.220 0.000 0.939 194 L HN 0.067 nan 8.230 nan 0.000 0.451 195 Y N -2.015 118.294 120.300 0.016 0.000 2.512 195 Y HA 0.291 4.841 4.550 -0.000 0.000 0.348 195 Y C 0.824 176.720 175.900 -0.006 0.000 0.990 195 Y CA -0.990 57.094 58.100 -0.027 0.000 1.033 195 Y CB 1.145 39.457 38.460 -0.247 0.000 1.259 195 Y HN -0.212 nan 8.280 nan 0.000 0.461 196 Q N 1.187 121.081 119.800 0.157 0.000 2.123 196 Q HA -0.038 4.302 4.340 -0.000 0.000 0.199 196 Q C -0.536 175.512 176.000 0.080 0.000 0.966 196 Q CA 0.923 56.783 55.803 0.095 0.000 0.845 196 Q CB -0.201 28.593 28.738 0.093 0.000 0.907 196 Q HN 0.788 nan 8.270 nan 0.000 0.439 197 N N 1.684 120.427 118.700 0.072 0.000 2.488 197 N HA 0.053 4.793 4.740 -0.000 0.000 0.274 197 N C -2.065 173.472 175.510 0.045 0.000 1.111 197 N CA -1.040 52.038 53.050 0.047 0.000 0.974 197 N CB 0.875 39.376 38.487 0.023 0.000 1.089 197 N HN -0.077 nan 8.380 nan 0.000 0.465 198 P HA -0.056 nan 4.420 nan 0.000 0.217 198 P C -0.231 177.093 177.300 0.041 0.000 1.154 198 P CA 1.075 64.204 63.100 0.049 0.000 0.841 198 P CB 0.263 31.989 31.700 0.043 0.000 0.788 199 T N -0.152 114.424 114.554 0.038 0.000 2.829 199 T HA 0.544 4.894 4.350 -0.000 0.000 0.282 199 T C -0.141 174.585 174.700 0.043 0.000 0.990 199 T CA -0.123 62.003 62.100 0.043 0.000 1.028 199 T CB 1.319 70.217 68.868 0.051 0.000 0.951 199 T HN -0.178 nan 8.240 nan 0.000 0.460 200 T N 2.030 116.610 114.554 0.043 0.000 2.853 200 T HA 0.659 5.009 4.350 -0.000 0.000 0.311 200 T C -1.946 172.799 174.700 0.075 0.000 1.307 200 T CA -0.780 61.308 62.100 -0.020 0.000 1.019 200 T CB 1.160 69.925 68.868 -0.173 0.000 1.264 200 T HN 0.672 nan 8.240 nan 0.000 0.497 201 Y N -0.033 120.193 120.300 -0.125 0.000 2.581 201 Y HA 0.845 5.395 4.550 -0.000 0.000 0.337 201 Y C -1.976 173.827 175.900 -0.162 0.000 1.108 201 Y CA -1.452 56.575 58.100 -0.122 0.000 1.033 201 Y CB 0.657 39.060 38.460 -0.094 0.000 1.318 201 Y HN 0.444 nan 8.280 nan 0.000 0.459 202 I N 2.932 123.429 120.570 -0.122 0.000 2.404 202 I HA 0.616 4.786 4.170 -0.000 0.000 0.293 202 I C -0.538 175.572 176.117 -0.012 0.000 0.992 202 I CA -0.445 60.728 61.300 -0.211 0.000 1.149 202 I CB 2.267 40.125 38.000 -0.237 0.000 1.315 202 I HN 0.744 nan 8.210 nan 0.000 0.446 203 S N 5.615 121.311 115.700 -0.008 0.000 2.532 203 S HA 0.881 5.351 4.470 -0.000 0.000 0.299 203 S C -0.939 173.554 174.600 -0.178 0.000 1.105 203 S CA -0.642 57.533 58.200 -0.042 0.000 1.018 203 S CB 1.604 64.817 63.200 0.023 0.000 1.021 203 S HN 0.283 nan 8.310 nan 0.000 0.483 204 V N 2.189 121.953 119.914 -0.250 0.000 2.588 204 V HA 0.891 5.011 4.120 -0.000 0.000 0.304 204 V C 0.576 176.469 176.094 -0.336 0.000 1.042 204 V CA -0.327 61.700 62.300 -0.455 0.000 0.877 204 V CB 1.572 32.981 31.823 -0.689 0.000 0.996 204 V HN 1.201 nan 8.190 nan 0.000 0.425 205 G N 1.808 110.395 108.800 -0.356 0.000 2.571 205 G HA2 0.723 4.682 3.960 -0.000 0.000 0.304 205 G HA3 0.723 4.682 3.960 -0.000 0.000 0.304 205 G C -0.813 173.952 174.900 -0.225 0.000 1.314 205 G CA -0.317 44.646 45.100 -0.229 0.000 0.975 205 G HN 0.611 nan 8.290 nan 0.000 0.485 206 T N -0.660 113.810 114.554 -0.141 0.000 2.604 206 T HA 0.427 4.776 4.350 -0.000 0.000 0.267 206 T C 1.739 176.400 174.700 -0.065 0.000 0.923 206 T CA 0.343 62.383 62.100 -0.101 0.000 1.077 206 T CB 1.059 69.890 68.868 -0.062 0.000 1.392 206 T HN 0.781 nan 8.240 nan 0.000 0.531 207 S N -0.722 114.955 115.700 -0.038 0.000 2.603 207 S HA 0.107 4.577 4.470 -0.000 0.000 0.220 207 S C 1.075 175.665 174.600 -0.016 0.000 0.967 207 S CA 0.758 58.942 58.200 -0.026 0.000 0.920 207 S CB -0.185 63.006 63.200 -0.015 0.000 0.773 207 S HN 0.548 nan 8.310 nan 0.000 0.529 208 T N 0.384 114.929 114.554 -0.015 0.000 3.408 208 T HA 0.354 4.704 4.350 -0.000 0.000 0.273 208 T C -0.255 174.440 174.700 -0.009 0.000 0.983 208 T CA -0.339 61.760 62.100 -0.003 0.000 1.087 208 T CB -0.160 68.718 68.868 0.017 0.000 1.170 208 T HN 0.265 nan 8.240 nan 0.000 0.456 209 L N 3.565 124.779 121.223 -0.015 0.000 2.380 209 L HA 0.591 4.931 4.340 -0.000 0.000 0.273 209 L C -0.349 176.492 176.870 -0.048 0.000 1.138 209 L CA 0.069 54.900 54.840 -0.015 0.000 0.832 209 L CB 0.598 42.651 42.059 -0.010 0.000 1.124 209 L HN 0.198 nan 8.230 nan 0.000 0.454 210 N N 3.388 122.067 118.700 -0.036 0.000 2.716 210 N HA 0.204 4.944 4.740 -0.000 0.000 0.245 210 N C -1.414 174.069 175.510 -0.044 0.000 1.495 210 N CA -0.524 52.494 53.050 -0.052 0.000 0.759 210 N CB 0.555 39.017 38.487 -0.042 0.000 1.261 210 N HN 0.744 nan 8.380 nan 0.000 0.515 211 Q N 0.818 120.583 119.800 -0.058 0.000 2.348 211 Q HA 0.551 4.891 4.340 -0.000 0.000 0.271 211 Q C -1.111 174.849 176.000 -0.067 0.000 1.067 211 Q CA -0.910 54.865 55.803 -0.047 0.000 0.839 211 Q CB 2.157 30.883 28.738 -0.020 0.000 1.354 211 Q HN 0.267 nan 8.270 nan 0.000 0.447 212 R N 3.615 124.084 120.500 -0.053 0.000 2.507 212 R HA 0.394 4.733 4.340 -0.000 0.000 0.298 212 R C -1.255 175.027 176.300 -0.029 0.000 1.087 212 R CA -0.368 55.711 56.100 -0.036 0.000 0.917 212 R CB 0.859 31.134 30.300 -0.041 0.000 1.173 212 R HN 0.763 nan 8.270 nan 0.000 0.472 213 L N 3.465 124.661 121.223 -0.046 0.000 2.421 213 L HA 0.634 4.974 4.340 -0.000 0.000 0.263 213 L C -0.338 176.540 176.870 0.013 0.000 1.122 213 L CA -1.093 53.720 54.840 -0.045 0.000 0.804 213 L CB 1.723 43.701 42.059 -0.136 0.000 1.150 213 L HN 0.246 nan 8.230 nan 0.000 0.457 214 V N 1.472 121.409 119.914 0.039 0.000 2.655 214 V HA 0.304 4.424 4.120 -0.000 0.000 0.301 214 V C -2.243 173.899 176.094 0.080 0.000 1.082 214 V CA -1.243 61.088 62.300 0.051 0.000 0.899 214 V CB 2.226 34.085 31.823 0.060 0.000 1.014 214 V HN 0.644 nan 8.190 nan 0.000 0.429 215 P HA 0.344 nan 4.420 nan 0.000 0.271 215 P C -0.816 176.614 177.300 0.216 0.000 1.218 215 P CA -0.427 62.729 63.100 0.093 0.000 0.780 215 P CB 0.933 32.612 31.700 -0.034 0.000 0.901 216 R N 2.171 122.919 120.500 0.414 0.000 2.320 216 R HA 0.444 4.784 4.340 -0.000 0.000 0.319 216 R C -0.346 175.998 176.300 0.073 0.000 0.969 216 R CA -0.695 55.479 56.100 0.123 0.000 0.857 216 R CB 0.219 30.476 30.300 -0.072 0.000 1.160 216 R HN 0.424 nan 8.270 nan 0.000 0.491 217 I N 2.583 123.187 120.570 0.057 0.000 2.395 217 I HA 0.493 4.662 4.170 -0.000 0.000 0.289 217 I C -0.207 175.923 176.117 0.020 0.000 1.023 217 I CA 0.467 61.794 61.300 0.045 0.000 1.350 217 I CB 1.730 39.762 38.000 0.053 0.000 1.409 217 I HN 0.697 nan 8.210 nan 0.000 0.507 218 A N 3.418 126.247 122.820 0.015 0.000 2.583 218 A HA 0.505 4.824 4.320 -0.000 0.000 0.298 218 A C -0.504 177.086 177.584 0.010 0.000 1.055 218 A CA -0.761 51.279 52.037 0.006 0.000 0.714 218 A CB 0.468 19.459 19.000 -0.014 0.000 1.277 218 A HN 0.489 nan 8.150 nan 0.000 0.406 219 T N 2.604 117.165 114.554 0.012 0.000 2.871 219 T HA 0.401 4.751 4.350 -0.000 0.000 0.296 219 T C 0.431 175.134 174.700 0.005 0.000 0.998 219 T CA 0.733 62.841 62.100 0.013 0.000 1.162 219 T CB -0.199 68.676 68.868 0.013 0.000 0.947 219 T HN 0.638 nan 8.240 nan 0.000 0.536 220 R N 1.151 121.654 120.500 0.006 0.000 2.869 220 R HA 0.592 4.932 4.340 -0.000 0.000 0.263 220 R C -0.321 175.980 176.300 0.001 0.000 1.066 220 R CA -0.967 55.132 56.100 -0.002 0.000 0.960 220 R CB 1.349 31.645 30.300 -0.008 0.000 1.221 220 R HN 0.687 nan 8.270 nan 0.000 0.474 221 S N 0.451 116.149 115.700 -0.005 0.000 2.586 221 S HA 0.321 4.791 4.470 -0.000 0.000 0.274 221 S C -0.215 174.379 174.600 -0.010 0.000 1.281 221 S CA -0.943 57.255 58.200 -0.004 0.000 1.035 221 S CB 1.018 64.215 63.200 -0.005 0.000 0.962 221 S HN 0.321 nan 8.310 nan 0.000 0.512 222 K N 1.071 121.466 120.400 -0.007 0.000 2.382 222 K HA 0.363 4.683 4.320 -0.000 0.000 0.275 222 K C -1.057 175.527 176.600 -0.027 0.000 1.009 222 K CA -0.219 56.059 56.287 -0.015 0.000 0.970 222 K CB 0.619 33.117 32.500 -0.004 0.000 0.934 222 K HN 0.441 nan 8.250 nan 0.000 0.479 223 V N 4.204 124.087 119.914 -0.051 0.000 2.524 223 V HA 0.063 4.183 4.120 -0.000 0.000 0.297 223 V C -0.530 175.521 176.094 -0.072 0.000 1.035 223 V CA -1.026 61.242 62.300 -0.053 0.000 0.867 223 V CB 1.449 33.238 31.823 -0.057 0.000 1.004 223 V HN 0.903 nan 8.190 nan 0.000 0.426 224 N N 3.868 122.543 118.700 -0.042 0.000 2.716 224 N HA -0.227 4.513 4.740 -0.000 0.000 0.250 224 N C 1.177 176.670 175.510 -0.029 0.000 1.033 224 N CA 1.489 54.521 53.050 -0.031 0.000 0.727 224 N CB -1.076 37.392 38.487 -0.032 0.000 0.950 224 N HN 1.642 nan 8.380 nan 0.000 0.541 225 G N -1.568 107.219 108.800 -0.021 0.000 2.162 225 G HA2 -0.328 3.631 3.960 -0.000 0.000 0.260 225 G HA3 -0.328 3.631 3.960 -0.000 0.000 0.260 225 G C -0.289 174.609 174.900 -0.003 0.000 0.976 225 G CA 0.536 45.635 45.100 -0.001 0.000 0.655 225 G HN 0.474 nan 8.290 nan 0.000 0.533 226 Q N 0.100 119.866 119.800 -0.056 0.000 2.331 226 Q HA 0.601 4.941 4.340 -0.000 0.000 0.267 226 Q C 0.857 176.815 176.000 -0.071 0.000 1.006 226 Q CA 0.136 55.891 55.803 -0.079 0.000 0.818 226 Q CB 1.649 30.195 28.738 -0.319 0.000 1.276 226 Q HN 0.572 nan 8.270 nan 0.000 0.450 227 S N 0.045 115.749 115.700 0.007 0.000 2.540 227 S HA 0.195 4.665 4.470 -0.000 0.000 0.218 227 S C 0.837 175.462 174.600 0.042 0.000 0.977 227 S CA 0.017 58.225 58.200 0.013 0.000 0.918 227 S CB 0.279 63.496 63.200 0.028 0.000 0.806 227 S HN 0.575 nan 8.310 nan 0.000 0.496 228 G N 1.308 110.173 108.800 0.109 0.000 2.599 228 G HA2 0.581 4.541 3.960 -0.000 0.000 0.264 228 G HA3 0.581 4.541 3.960 -0.000 0.000 0.264 228 G C -0.478 174.507 174.900 0.141 0.000 1.200 228 G CA -0.670 44.544 45.100 0.190 0.000 0.896 228 G HN 0.277 nan 8.290 nan 0.000 0.536 229 R N -0.788 119.820 120.500 0.180 0.000 2.698 229 R HA 0.469 4.809 4.340 -0.000 0.000 0.275 229 R C -1.314 175.157 176.300 0.285 0.000 1.001 229 R CA -1.100 55.132 56.100 0.220 0.000 0.896 229 R CB 1.967 32.338 30.300 0.118 0.000 1.218 229 R HN 0.460 nan 8.270 nan 0.000 0.462 230 M N 1.364 121.128 119.600 0.273 0.000 2.227 230 M HA 0.327 4.807 4.480 -0.000 0.000 0.335 230 M C -0.585 175.587 176.300 -0.214 0.000 1.053 230 M CA -0.350 54.947 55.300 -0.005 0.000 0.973 230 M CB 1.434 34.122 32.600 0.147 0.000 1.623 230 M HN 0.462 nan 8.290 nan 0.000 0.434 231 E N 3.197 123.187 120.200 -0.350 0.000 2.187 231 E HA 0.580 4.930 4.350 -0.000 0.000 0.268 231 E C -1.637 174.621 176.600 -0.570 0.000 0.896 231 E CA -0.332 55.894 56.400 -0.290 0.000 0.766 231 E CB 1.182 30.942 29.700 0.099 0.000 1.142 231 E HN 0.557 nan 8.360 nan 0.000 0.408 232 F N 2.970 122.623 119.950 -0.494 0.000 2.575 232 F HA 0.635 5.162 4.527 -0.000 0.000 0.330 232 F C -0.558 174.579 175.800 -1.105 0.000 1.056 232 F CA -0.623 56.972 58.000 -0.674 0.000 0.964 232 F CB 1.338 39.757 39.000 -0.969 0.000 1.258 232 F HN 0.391 nan 8.300 nan 0.000 0.484 233 F N 0.699 120.248 119.950 -0.668 0.000 2.654 233 F HA 0.492 5.019 4.527 -0.000 0.000 0.308 233 F C -1.170 174.028 175.800 -1.004 0.000 1.108 233 F CA -1.324 56.184 58.000 -0.820 0.000 0.957 233 F CB 1.925 40.305 39.000 -1.032 0.000 1.309 233 F HN 0.498 nan 8.300 nan 0.000 0.446 234 W N 0.048 120.999 121.300 -0.582 0.000 3.042 234 W HA 0.848 5.508 4.660 -0.000 0.000 0.342 234 W C -1.905 174.703 176.519 0.149 0.000 1.240 234 W CA -1.095 56.092 57.345 -0.264 0.000 1.166 234 W CB 1.179 30.650 29.460 0.018 0.000 1.469 234 W HN 0.640 nan 8.180 nan 0.000 0.579 235 T N -0.271 114.651 114.554 0.613 0.000 2.769 235 T HA 0.497 4.847 4.350 -0.000 0.000 0.306 235 T C -1.197 173.833 174.700 0.551 0.000 1.400 235 T CA -0.849 61.508 62.100 0.430 0.000 1.007 235 T CB 2.091 71.157 68.868 0.330 0.000 1.392 235 T HN 0.321 nan 8.240 nan 0.000 0.500 236 I N 1.616 122.435 120.570 0.415 0.000 2.315 236 I HA 0.412 4.582 4.170 -0.000 0.000 0.291 236 I C -0.584 175.678 176.117 0.241 0.000 1.006 236 I CA -0.607 60.895 61.300 0.338 0.000 1.265 236 I CB 1.022 39.204 38.000 0.304 0.000 1.387 236 I HN 0.432 nan 8.210 nan 0.000 0.475 237 L N 7.660 129.021 121.223 0.230 0.000 2.265 237 L HA 0.434 4.774 4.340 -0.000 0.000 0.288 237 L C 0.084 177.038 176.870 0.139 0.000 1.058 237 L CA -0.295 54.647 54.840 0.171 0.000 0.809 237 L CB 0.364 42.540 42.059 0.194 0.000 1.179 237 L HN 0.390 nan 8.230 nan 0.000 0.429 238 K N 6.027 126.487 120.400 0.099 0.000 2.219 238 K HA 0.307 4.627 4.320 -0.000 0.000 0.258 238 K C -1.761 174.875 176.600 0.060 0.000 1.008 238 K CA -1.205 55.129 56.287 0.079 0.000 0.928 238 K CB 0.678 33.212 32.500 0.058 0.000 0.983 238 K HN 0.343 nan 8.250 nan 0.000 0.484 239 P HA -0.240 nan 4.420 nan 0.000 0.210 239 P C 0.183 177.491 177.300 0.013 0.000 1.151 239 P CA 1.644 64.765 63.100 0.036 0.000 0.949 239 P CB 0.119 31.835 31.700 0.027 0.000 0.786 240 N N -1.511 117.191 118.700 0.003 0.000 2.461 240 N HA -0.020 4.720 4.740 -0.000 0.000 0.188 240 N C 0.347 175.838 175.510 -0.031 0.000 1.134 240 N CA 0.333 53.371 53.050 -0.018 0.000 0.878 240 N CB -0.774 37.702 38.487 -0.018 0.000 0.972 240 N HN 0.149 nan 8.380 nan 0.000 0.456 241 D N -0.269 120.121 120.400 -0.017 0.000 2.414 241 D HA 0.535 5.174 4.640 -0.000 0.000 0.259 241 D C -0.615 175.654 176.300 -0.051 0.000 1.269 241 D CA -0.204 53.781 54.000 -0.025 0.000 1.028 241 D CB 0.847 41.646 40.800 -0.001 0.000 1.093 241 D HN 0.126 nan 8.370 nan 0.000 0.545 242 A N 0.464 123.251 122.820 -0.055 0.000 2.517 242 A HA 0.536 4.856 4.320 -0.000 0.000 0.297 242 A C -1.226 176.307 177.584 -0.085 0.000 1.050 242 A CA -0.652 51.339 52.037 -0.077 0.000 0.694 242 A CB 0.814 19.755 19.000 -0.100 0.000 1.277 242 A HN 0.515 nan 8.150 nan 0.000 0.400 243 I N 2.110 122.630 120.570 -0.084 0.000 2.377 243 I HA 0.456 4.626 4.170 -0.000 0.000 0.293 243 I C -1.085 174.825 176.117 -0.344 0.000 0.987 243 I CA -0.636 60.511 61.300 -0.254 0.000 1.185 243 I CB 1.164 39.004 38.000 -0.266 0.000 1.341 243 I HN 0.621 nan 8.210 nan 0.000 0.455 244 N N 7.635 126.060 118.700 -0.457 0.000 2.407 244 N HA 0.401 5.141 4.740 -0.000 0.000 0.277 244 N C -1.504 173.692 175.510 -0.523 0.000 0.995 244 N CA -0.226 52.621 53.050 -0.338 0.000 0.903 244 N CB 1.613 39.989 38.487 -0.184 0.000 1.218 244 N HN 0.360 nan 8.380 nan 0.000 0.487 245 F N 0.520 120.396 119.950 -0.123 0.000 2.458 245 F HA 0.384 4.911 4.527 -0.000 0.000 0.330 245 F C 0.707 176.390 175.800 -0.194 0.000 1.082 245 F CA -0.803 57.059 58.000 -0.231 0.000 0.995 245 F CB 1.868 40.750 39.000 -0.197 0.000 1.170 245 F HN 0.357 nan 8.300 nan 0.000 0.478 246 E N 1.634 121.788 120.200 -0.076 0.000 2.287 246 E HA 0.526 4.876 4.350 -0.000 0.000 0.274 246 E C -1.745 174.704 176.600 -0.252 0.000 0.896 246 E CA -0.397 55.964 56.400 -0.065 0.000 0.788 246 E CB 1.780 31.517 29.700 0.061 0.000 1.244 246 E HN 0.541 nan 8.360 nan 0.000 0.408 247 S N 3.044 118.533 115.700 -0.351 0.000 2.564 247 S HA 0.357 4.827 4.470 -0.000 0.000 0.274 247 S C -0.459 173.901 174.600 -0.399 0.000 1.124 247 S CA -0.589 57.257 58.200 -0.590 0.000 0.869 247 S CB 1.614 64.447 63.200 -0.612 0.000 1.105 247 S HN 0.744 nan 8.310 nan 0.000 0.472 248 N N 1.632 119.921 118.700 -0.685 0.000 2.463 248 N HA 0.278 5.017 4.740 -0.000 0.000 0.183 248 N C 0.223 175.430 175.510 -0.504 0.000 1.064 248 N CA 0.448 53.252 53.050 -0.410 0.000 0.879 248 N CB 0.549 38.691 38.487 -0.575 0.000 1.148 248 N HN 0.926 nan 8.380 nan 0.000 0.451 249 G N 1.169 109.563 108.800 -0.677 0.000 2.246 249 G HA2 -0.017 3.943 3.960 -0.000 0.000 0.196 249 G HA3 -0.017 3.943 3.960 -0.000 0.000 0.196 249 G C -1.444 172.837 174.900 -1.032 0.000 2.264 249 G CA -0.704 43.779 45.100 -1.027 0.000 1.089 249 G HN 0.256 nan 8.290 nan 0.000 0.599 250 N N 0.365 118.675 118.700 -0.649 0.000 2.475 250 N HA 0.208 4.948 4.740 -0.000 0.000 0.272 250 N C -0.603 174.780 175.510 -0.212 0.000 1.482 250 N CA -0.431 52.195 53.050 -0.707 0.000 0.863 250 N CB 0.590 38.773 38.487 -0.505 0.000 1.400 250 N HN 0.420 nan 8.380 nan 0.000 0.489 251 F N 1.740 121.520 119.950 -0.283 0.000 2.445 251 F HA 0.467 4.994 4.527 -0.000 0.000 0.359 251 F C -0.212 175.536 175.800 -0.085 0.000 1.101 251 F CA -1.349 56.557 58.000 -0.156 0.000 1.177 251 F CB 0.246 39.152 39.000 -0.158 0.000 1.110 251 F HN -0.036 nan 8.300 nan 0.000 0.522 252 I N 6.701 127.161 120.570 -0.184 0.000 2.307 252 I HA 0.349 4.518 4.170 -0.000 0.000 0.287 252 I C 0.192 175.924 176.117 -0.641 0.000 1.054 252 I CA -0.298 60.824 61.300 -0.296 0.000 1.218 252 I CB 0.697 38.672 38.000 -0.041 0.000 1.398 252 I HN 0.725 nan 8.210 nan 0.000 0.475 253 A N 9.217 131.461 122.820 -0.960 0.000 2.354 253 A HA 0.616 4.936 4.320 -0.000 0.000 0.269 253 A C -2.338 175.048 177.584 -0.330 0.000 1.109 253 A CA -1.366 50.041 52.037 -1.049 0.000 0.800 253 A CB -0.186 18.308 19.000 -0.843 0.000 1.045 253 A HN 0.375 nan 8.150 nan 0.000 0.489 254 P HA 0.074 nan 4.420 nan 0.000 0.269 254 P C 0.052 177.331 177.300 -0.035 0.000 1.215 254 P CA 0.263 63.357 63.100 -0.011 0.000 0.780 254 P CB 1.080 32.820 31.700 0.066 0.000 0.898 255 E N 1.135 121.305 120.200 -0.050 0.000 2.354 255 E HA 0.045 4.395 4.350 -0.000 0.000 0.203 255 E C -0.371 175.973 176.600 -0.427 0.000 0.841 255 E CA 0.099 56.364 56.400 -0.226 0.000 1.046 255 E CB 0.265 29.813 29.700 -0.254 0.000 1.040 255 E HN 0.414 nan 8.360 nan 0.000 0.504 256 Y N 0.128 120.361 120.300 -0.112 0.000 2.487 256 Y HA 0.711 5.261 4.550 -0.000 0.000 0.337 256 Y C 0.047 175.744 175.900 -0.337 0.000 1.076 256 Y CA -0.661 57.295 58.100 -0.240 0.000 1.115 256 Y CB 2.146 40.444 38.460 -0.270 0.000 1.235 256 Y HN 0.107 nan 8.280 nan 0.000 0.468 257 A N 1.114 123.759 122.820 -0.292 0.000 2.530 257 A HA 0.834 5.154 4.320 -0.000 0.000 0.288 257 A C -2.310 174.898 177.584 -0.627 0.000 1.172 257 A CA -0.794 51.012 52.037 -0.385 0.000 0.733 257 A CB 1.053 19.996 19.000 -0.094 0.000 1.320 257 A HN 0.660 nan 8.150 nan 0.000 0.419 258 Y N 0.881 121.128 120.300 -0.089 0.000 2.350 258 Y HA 0.416 4.966 4.550 -0.000 0.000 0.338 258 Y C 0.464 176.258 175.900 -0.177 0.000 0.961 258 Y CA -0.539 57.388 58.100 -0.290 0.000 1.100 258 Y CB 1.758 39.858 38.460 -0.599 0.000 1.179 258 Y HN 0.535 nan 8.280 nan 0.000 0.454 259 K N 4.042 124.426 120.400 -0.027 0.000 2.326 259 K HA 0.502 4.822 4.320 -0.000 0.000 0.275 259 K C -0.813 175.820 176.600 0.055 0.000 1.018 259 K CA 0.082 56.404 56.287 0.059 0.000 0.962 259 K CB 0.784 33.352 32.500 0.114 0.000 0.953 259 K HN 0.624 nan 8.250 nan 0.000 0.475 260 I N 2.097 122.746 120.570 0.131 0.000 2.680 260 I HA 0.175 4.344 4.170 -0.000 0.000 0.291 260 I C -1.274 174.930 176.117 0.145 0.000 1.244 260 I CA -0.969 60.430 61.300 0.164 0.000 1.042 260 I CB 2.379 40.483 38.000 0.174 0.000 1.277 260 I HN 0.211 nan 8.210 nan 0.000 0.423 261 V N 5.466 125.462 119.914 0.136 0.000 2.483 261 V HA 0.417 4.537 4.120 -0.000 0.000 0.297 261 V C -0.481 175.635 176.094 0.036 0.000 1.027 261 V CA -0.712 61.636 62.300 0.079 0.000 0.855 261 V CB 2.027 33.888 31.823 0.064 0.000 0.995 261 V HN 0.623 nan 8.190 nan 0.000 0.424 262 K N 4.140 124.557 120.400 0.029 0.000 2.323 262 K HA 0.577 4.897 4.320 -0.000 0.000 0.259 262 K C 0.005 176.605 176.600 0.000 0.000 0.947 262 K CA -0.308 55.979 56.287 0.000 0.000 0.819 262 K CB 1.221 33.739 32.500 0.029 0.000 1.109 262 K HN 0.511 nan 8.250 nan 0.000 0.429 263 K N 2.799 123.187 120.400 -0.021 0.000 2.619 263 K HA 0.192 4.511 4.320 -0.000 0.000 0.201 263 K C -0.849 175.743 176.600 -0.013 0.000 1.090 263 K CA -0.340 55.941 56.287 -0.010 0.000 1.063 263 K CB 0.804 33.297 32.500 -0.011 0.000 0.810 263 K HN 0.624 nan 8.250 nan 0.000 0.506 264 D N 0.395 120.776 120.400 -0.032 0.000 2.299 264 D HA 0.356 4.996 4.640 -0.000 0.000 0.243 264 D C 0.337 176.593 176.300 -0.073 0.000 0.982 264 D CA 0.052 54.001 54.000 -0.085 0.000 0.924 264 D CB 2.086 42.856 40.800 -0.050 0.000 1.238 264 D HN 0.109 nan 8.370 nan 0.000 0.484 265 S N -0.032 115.590 115.700 -0.131 0.000 4.261 265 S HA 0.598 5.068 4.470 -0.000 0.000 0.232 265 S C -0.285 174.266 174.600 -0.081 0.000 1.122 265 S CA -0.303 57.864 58.200 -0.055 0.000 1.487 265 S CB 1.821 65.033 63.200 0.021 0.000 1.550 265 S HN 0.438 nan 8.310 nan 0.000 0.699 266 T N -0.340 114.203 114.554 -0.018 0.000 2.739 266 T HA 0.620 4.970 4.350 -0.000 0.000 0.303 266 T C -2.146 172.566 174.700 0.020 0.000 1.389 266 T CA -0.542 61.564 62.100 0.011 0.000 1.001 266 T CB 1.125 70.014 68.868 0.035 0.000 1.436 266 T HN 0.509 nan 8.240 nan 0.000 0.500 267 I N 2.539 123.109 120.570 -0.000 0.000 2.331 267 I HA 0.480 4.650 4.170 -0.000 0.000 0.292 267 I C 0.278 176.380 176.117 -0.025 0.000 0.998 267 I CA -0.131 61.152 61.300 -0.029 0.000 1.267 267 I CB 1.299 39.250 38.000 -0.082 0.000 1.386 267 I HN 0.574 nan 8.210 nan 0.000 0.476 268 M N 6.539 126.138 119.600 -0.002 0.000 2.318 268 M HA 0.417 4.897 4.480 -0.000 0.000 0.347 268 M C -0.888 175.378 176.300 -0.056 0.000 1.175 268 M CA -0.528 54.754 55.300 -0.030 0.000 1.075 268 M CB 0.678 33.280 32.600 0.004 0.000 1.614 268 M HN 0.298 nan 8.290 nan 0.000 0.456 269 K N 3.322 123.677 120.400 -0.076 0.000 2.281 269 K HA 0.434 4.754 4.320 -0.000 0.000 0.272 269 K C -1.274 175.277 176.600 -0.081 0.000 1.048 269 K CA -0.223 56.020 56.287 -0.072 0.000 0.898 269 K CB 1.440 33.906 32.500 -0.056 0.000 1.128 269 K HN 0.746 nan 8.250 nan 0.000 0.460 270 S N 1.759 117.415 115.700 -0.073 0.000 2.547 270 S HA 0.263 4.733 4.470 -0.000 0.000 0.270 270 S C -0.368 174.196 174.600 -0.060 0.000 1.150 270 S CA -0.576 57.582 58.200 -0.071 0.000 0.850 270 S CB 1.049 64.203 63.200 -0.077 0.000 1.118 270 S HN 0.461 nan 8.310 nan 0.000 0.461 271 E N 2.288 122.458 120.200 -0.050 0.000 2.481 271 E HA 0.267 4.617 4.350 -0.000 0.000 0.198 271 E C 0.260 176.836 176.600 -0.040 0.000 1.027 271 E CA -0.028 56.345 56.400 -0.045 0.000 0.900 271 E CB 0.043 29.723 29.700 -0.034 0.000 0.993 271 E HN 0.539 nan 8.360 nan 0.000 0.482 272 L N 1.101 122.301 121.223 -0.039 0.000 2.472 272 L HA 0.156 4.496 4.340 -0.000 0.000 0.260 272 L C 0.731 177.588 176.870 -0.022 0.000 1.209 272 L CA 0.205 55.028 54.840 -0.029 0.000 0.817 272 L CB 0.493 42.533 42.059 -0.031 0.000 1.106 272 L HN -0.107 nan 8.230 nan 0.000 0.479 273 E N -0.376 119.819 120.200 -0.008 0.000 2.235 273 E HA 0.208 4.557 4.350 -0.000 0.000 0.265 273 E C -1.186 175.449 176.600 0.058 0.000 0.940 273 E CA -0.894 55.516 56.400 0.016 0.000 0.819 273 E CB 1.621 31.326 29.700 0.009 0.000 1.206 273 E HN 0.279 nan 8.360 nan 0.000 0.409 274 Y N 0.647 120.912 120.300 -0.058 0.000 2.903 274 Y HA 0.141 4.691 4.550 -0.000 0.000 0.338 274 Y C 0.241 176.126 175.900 -0.024 0.000 1.265 274 Y CA 0.771 58.845 58.100 -0.044 0.000 1.532 274 Y CB 0.501 38.928 38.460 -0.056 0.000 1.293 274 Y HN 0.441 nan 8.280 nan 0.000 0.609 275 G N 5.204 113.675 108.800 -0.548 0.000 2.702 275 G HA2 0.287 4.247 3.960 -0.000 0.000 0.295 275 G HA3 0.287 4.247 3.960 -0.000 0.000 0.295 275 G C -1.337 173.114 174.900 -0.750 0.000 1.446 275 G CA -1.220 43.610 45.100 -0.450 0.000 0.983 275 G HN 0.716 nan 8.290 nan 0.000 0.520 276 N N 0.525 118.872 118.700 -0.588 0.000 2.365 276 N HA 0.341 5.081 4.740 -0.000 0.000 0.265 276 N C -0.136 175.220 175.510 -0.258 0.000 1.288 276 N CA 0.472 53.273 53.050 -0.414 0.000 0.869 276 N CB 0.930 39.367 38.487 -0.085 0.000 1.071 276 N HN 0.660 nan 8.380 nan 0.000 0.480 277 c N 2.544 121.024 118.600 -0.200 0.000 2.885 277 c HA 0.439 5.009 4.570 -0.000 0.000 0.343 277 c C -1.986 172.071 174.090 -0.055 0.000 1.168 277 c CA -0.911 55.338 56.329 -0.133 0.000 1.106 277 c CB 0.593 42.983 42.510 -0.201 0.000 1.362 277 c HN 0.862 nan 8.230 nan 0.000 0.514 278 N N 1.320 120.007 118.700 -0.022 0.000 2.260 278 N HA 0.879 5.619 4.740 -0.000 0.000 0.293 278 N C -0.626 174.886 175.510 0.003 0.000 1.058 278 N CA 0.378 53.435 53.050 0.012 0.000 0.824 278 N CB 2.437 40.935 38.487 0.019 0.000 1.551 278 N HN 1.024 nan 8.380 nan 0.000 0.475 279 T N -0.969 113.591 114.554 0.011 0.000 2.812 279 T HA 0.467 4.816 4.350 -0.000 0.000 0.294 279 T C 0.285 174.979 174.700 -0.010 0.000 1.159 279 T CA -0.742 61.352 62.100 -0.009 0.000 1.008 279 T CB 1.691 70.542 68.868 -0.029 0.000 1.289 279 T HN 0.347 nan 8.240 nan 0.000 0.514 280 K N -0.751 119.633 120.400 -0.027 0.000 2.358 280 K HA 0.426 4.745 4.320 -0.000 0.000 0.197 280 K C -0.307 176.258 176.600 -0.060 0.000 1.025 280 K CA -0.124 56.144 56.287 -0.032 0.000 1.104 280 K CB 0.351 32.835 32.500 -0.026 0.000 0.855 280 K HN 0.637 nan 8.250 nan 0.000 0.531 281 c N 0.958 119.509 118.600 -0.081 0.000 2.947 281 c HA 0.364 4.934 4.570 -0.000 0.000 0.401 281 c C -1.798 172.202 174.090 -0.151 0.000 1.019 281 c CA -0.679 55.577 56.329 -0.123 0.000 1.230 281 c CB 1.062 43.499 42.510 -0.122 0.000 1.644 281 c HN 0.362 nan 8.230 nan 0.000 0.523 282 Q N 2.904 122.577 119.800 -0.210 0.000 2.433 282 Q HA 0.896 5.236 4.340 -0.000 0.000 0.279 282 Q C -0.872 174.975 176.000 -0.255 0.000 1.105 282 Q CA -0.003 55.658 55.803 -0.236 0.000 0.815 282 Q CB 2.399 30.921 28.738 -0.361 0.000 1.403 282 Q HN 0.803 nan 8.270 nan 0.000 0.435 283 T N 3.442 117.855 114.554 -0.235 0.000 2.956 283 T HA 0.370 4.720 4.350 -0.000 0.000 0.312 283 T C -2.324 172.202 174.700 -0.291 0.000 1.151 283 T CA -1.179 60.762 62.100 -0.265 0.000 1.024 283 T CB 1.604 70.346 68.868 -0.209 0.000 1.140 283 T HN 0.516 nan 8.240 nan 0.000 0.473 284 P HA -0.050 nan 4.420 nan 0.000 0.222 284 P C 0.984 178.137 177.300 -0.246 0.000 1.142 284 P CA 1.231 64.141 63.100 -0.317 0.000 0.788 284 P CB 0.070 31.510 31.700 -0.433 0.000 0.767 285 M N -2.049 117.377 119.600 -0.290 0.000 2.465 285 M HA 0.311 4.791 4.480 -0.000 0.000 0.249 285 M C 0.806 176.799 176.300 -0.512 0.000 1.130 285 M CA 0.376 55.477 55.300 -0.333 0.000 1.067 285 M CB 0.610 33.003 32.600 -0.345 0.000 1.394 285 M HN -0.061 nan 8.290 nan 0.000 0.483 286 G N 0.281 108.859 108.800 -0.369 0.000 2.361 286 G HA2 0.403 4.363 3.960 -0.000 0.000 0.305 286 G HA3 0.403 4.363 3.960 -0.000 0.000 0.305 286 G C -1.790 173.038 174.900 -0.120 0.000 1.367 286 G CA -0.636 44.340 45.100 -0.208 0.000 0.951 286 G HN 0.238 nan 8.290 nan 0.000 0.615 287 A N -0.546 122.253 122.820 -0.035 0.000 2.351 287 A HA 0.793 5.113 4.320 -0.000 0.000 0.257 287 A C 0.144 177.724 177.584 -0.006 0.000 1.087 287 A CA -0.194 51.819 52.037 -0.040 0.000 0.798 287 A CB 0.328 19.311 19.000 -0.028 0.000 1.033 287 A HN 0.991 nan 8.150 nan 0.000 0.488 288 I N 1.620 122.163 120.570 -0.045 0.000 2.418 288 I HA 0.167 4.337 4.170 -0.000 0.000 0.287 288 I C -0.238 175.856 176.117 -0.037 0.000 1.008 288 I CA -0.569 60.710 61.300 -0.035 0.000 1.104 288 I CB 1.771 39.713 38.000 -0.096 0.000 1.264 288 I HN 0.615 nan 8.210 nan 0.000 0.438 289 N N 5.122 123.812 118.700 -0.017 0.000 2.968 289 N HA 0.074 4.814 4.740 -0.000 0.000 0.271 289 N C -0.201 175.299 175.510 -0.016 0.000 1.174 289 N CA -0.135 52.905 53.050 -0.017 0.000 1.096 289 N CB 0.273 38.754 38.487 -0.010 0.000 1.403 289 N HN 0.605 nan 8.380 nan 0.000 0.522 290 S N 0.177 115.860 115.700 -0.027 0.000 2.576 290 S HA 0.352 4.822 4.470 -0.000 0.000 0.276 290 S C 0.762 175.351 174.600 -0.018 0.000 1.339 290 S CA -0.471 57.715 58.200 -0.024 0.000 1.039 290 S CB 1.501 64.675 63.200 -0.045 0.000 0.902 290 S HN 0.344 nan 8.310 nan 0.000 0.516 291 S N 0.202 115.894 115.700 -0.012 0.000 2.597 291 S HA 0.203 4.673 4.470 -0.000 0.000 0.275 291 S C 0.167 174.753 174.600 -0.023 0.000 1.040 291 S CA -0.415 57.775 58.200 -0.017 0.000 1.187 291 S CB -0.081 63.115 63.200 -0.007 0.000 0.988 291 S HN 0.602 nan 8.310 nan 0.000 0.490 292 M N 2.973 122.569 119.600 -0.006 0.000 2.245 292 M HA 0.242 4.722 4.480 -0.000 0.000 0.330 292 M C -2.043 174.205 176.300 -0.087 0.000 1.098 292 M CA -1.902 53.396 55.300 -0.004 0.000 1.172 292 M CB -0.706 31.933 32.600 0.064 0.000 1.467 292 M HN -0.059 nan 8.290 nan 0.000 0.454 293 P HA 0.202 nan 4.420 nan 0.000 0.255 293 P C -0.853 175.936 177.300 -0.852 0.000 1.248 293 P CA 0.538 63.300 63.100 -0.564 0.000 0.807 293 P CB 0.109 31.343 31.700 -0.777 0.000 1.150 294 F N 0.542 120.538 119.950 0.076 0.000 2.591 294 F HA 0.449 4.976 4.527 -0.000 0.000 0.309 294 F C 0.636 176.521 175.800 0.142 0.000 1.098 294 F CA -0.957 57.089 58.000 0.076 0.000 0.937 294 F CB 1.683 40.685 39.000 0.005 0.000 1.250 294 F HN -0.095 nan 8.300 nan 0.000 0.447 295 H N 0.610 119.821 119.070 0.235 0.000 2.985 295 H HA 0.475 5.031 4.556 -0.000 0.000 0.360 295 H C -1.465 173.962 175.328 0.165 0.000 1.221 295 H CA -1.098 55.060 56.048 0.184 0.000 1.121 295 H CB 2.053 31.923 29.762 0.180 0.000 1.854 295 H HN 0.617 nan 8.280 nan 0.000 0.551 296 N N 1.376 120.119 118.700 0.072 0.000 2.305 296 N HA 0.076 4.816 4.740 -0.000 0.000 0.248 296 N C 0.540 176.247 175.510 0.327 0.000 1.290 296 N CA -0.327 52.703 53.050 -0.033 0.000 0.873 296 N CB 0.044 38.479 38.487 -0.087 0.000 1.261 296 N HN 0.500 nan 8.380 nan 0.000 0.504 297 I N -0.360 120.544 120.570 0.556 0.000 2.162 297 I HA 0.000 4.170 4.170 -0.000 0.000 0.238 297 I C 0.228 176.575 176.117 0.382 0.000 1.076 297 I CA 1.237 62.816 61.300 0.465 0.000 1.353 297 I CB -0.678 37.593 38.000 0.450 0.000 1.063 297 I HN 0.282 nan 8.210 nan 0.000 0.408 298 H N 0.572 119.762 119.070 0.199 0.000 3.140 298 H HA 0.169 4.725 4.556 -0.000 0.000 0.336 298 H C -2.205 172.746 175.328 -0.629 0.000 1.142 298 H CA -0.947 54.994 56.048 -0.179 0.000 1.308 298 H CB 2.639 32.346 29.762 -0.092 0.000 1.970 298 H HN -0.220 nan 8.280 nan 0.000 0.521 299 P HA -0.035 nan 4.420 nan 0.000 0.219 299 P C 0.590 177.808 177.300 -0.137 0.000 1.150 299 P CA 0.679 63.359 63.100 -0.700 0.000 0.814 299 P CB 0.765 32.178 31.700 -0.479 0.000 0.787 300 L N 1.491 122.758 121.223 0.073 0.000 2.480 300 L HA 0.186 4.526 4.340 -0.000 0.000 0.243 300 L C 0.952 177.731 176.870 -0.151 0.000 1.315 300 L CA -0.475 54.329 54.840 -0.061 0.000 1.231 300 L CB -0.745 41.264 42.059 -0.084 0.000 1.444 300 L HN -0.001 nan 8.230 nan 0.000 0.409 301 T N -1.855 112.638 114.554 -0.102 0.000 2.881 301 T HA 0.739 5.089 4.350 -0.000 0.000 0.278 301 T C -0.114 174.495 174.700 -0.152 0.000 0.982 301 T CA -0.621 61.395 62.100 -0.139 0.000 0.989 301 T CB 2.157 70.970 68.868 -0.092 0.000 1.058 301 T HN 0.142 nan 8.240 nan 0.000 0.529 302 I N 0.752 121.194 120.570 -0.212 0.000 2.512 302 I HA 0.639 4.809 4.170 -0.000 0.000 0.287 302 I C 0.571 176.568 176.117 -0.200 0.000 1.069 302 I CA -0.247 60.921 61.300 -0.220 0.000 1.056 302 I CB 1.570 39.349 38.000 -0.368 0.000 1.229 302 I HN 1.237 nan 8.210 nan 0.000 0.429 303 G N 4.813 113.540 108.800 -0.122 0.000 2.270 303 G HA2 -0.021 3.939 3.960 -0.000 0.000 0.268 303 G HA3 -0.021 3.939 3.960 -0.000 0.000 0.268 303 G C -1.350 173.515 174.900 -0.058 0.000 1.312 303 G CA -0.883 44.162 45.100 -0.092 0.000 1.050 303 G HN 0.521 nan 8.290 nan 0.000 0.474 304 E N 0.122 120.291 120.200 -0.052 0.000 2.028 304 E HA 0.515 4.865 4.350 -0.000 0.000 0.266 304 E C -0.443 176.129 176.600 -0.046 0.000 0.962 304 E CA -0.356 56.022 56.400 -0.037 0.000 0.784 304 E CB 0.738 30.420 29.700 -0.029 0.000 1.114 304 E HN 0.627 nan 8.360 nan 0.000 0.414 305 c N 3.810 122.389 118.600 -0.035 0.000 2.529 305 c HA 0.541 5.111 4.570 -0.000 0.000 0.329 305 c C -2.059 172.042 174.090 0.018 0.000 1.194 305 c CA -1.916 54.390 56.329 -0.039 0.000 1.779 305 c CB 0.888 43.361 42.510 -0.061 0.000 2.322 305 c HN 0.599 nan 8.230 nan 0.000 0.500 306 P HA 0.057 nan 4.420 nan 0.000 0.266 306 P C -0.651 176.813 177.300 0.273 0.000 1.195 306 P CA 0.183 63.342 63.100 0.097 0.000 0.768 306 P CB 0.390 32.182 31.700 0.153 0.000 0.838 307 K N 2.349 122.829 120.400 0.132 0.000 2.484 307 K HA -0.021 4.299 4.320 -0.000 0.000 0.280 307 K C 0.127 176.878 176.600 0.253 0.000 1.013 307 K CA 0.198 56.610 56.287 0.208 0.000 1.029 307 K CB -0.207 32.403 32.500 0.183 0.000 0.902 307 K HN 0.500 nan 8.250 nan 0.000 0.481 308 Y N 2.563 122.860 120.300 -0.004 0.000 2.319 308 Y HA 0.250 4.800 4.550 -0.000 0.000 0.328 308 Y C -0.387 175.434 175.900 -0.132 0.000 1.133 308 Y CA -0.271 57.624 58.100 -0.342 0.000 1.265 308 Y CB 0.876 39.154 38.460 -0.302 0.000 1.218 308 Y HN 0.268 nan 8.280 nan 0.000 0.508 309 V N 6.676 126.112 119.914 -0.797 0.000 3.007 309 V HA 0.319 4.439 4.120 -0.000 0.000 0.311 309 V C -1.021 174.651 176.094 -0.703 0.000 1.120 309 V CA -1.399 60.571 62.300 -0.551 0.000 0.980 309 V CB 2.289 33.941 31.823 -0.285 0.000 1.033 309 V HN 0.719 nan 8.190 nan 0.000 0.429 310 K N 3.204 123.337 120.400 -0.444 0.000 2.291 310 K HA 0.597 4.917 4.320 -0.000 0.000 0.242 310 K C -0.544 175.924 176.600 -0.221 0.000 1.098 310 K CA 0.076 56.167 56.287 -0.328 0.000 1.036 310 K CB 0.426 32.794 32.500 -0.219 0.000 1.655 310 K HN 0.876 nan 8.250 nan 0.000 0.432 311 S N 1.006 116.582 115.700 -0.206 0.000 2.615 311 S HA 0.295 4.765 4.470 -0.000 0.000 0.268 311 S C -0.316 174.221 174.600 -0.104 0.000 1.146 311 S CA -0.998 57.118 58.200 -0.141 0.000 0.818 311 S CB 0.847 63.956 63.200 -0.152 0.000 1.111 311 S HN 0.430 nan 8.310 nan 0.000 0.465 312 N N 0.193 118.850 118.700 -0.072 0.000 2.414 312 N HA 0.200 4.940 4.740 -0.000 0.000 0.177 312 N C -0.201 175.288 175.510 -0.035 0.000 1.062 312 N CA 0.266 53.291 53.050 -0.042 0.000 0.890 312 N CB 0.054 38.523 38.487 -0.031 0.000 1.070 312 N HN 0.473 nan 8.380 nan 0.000 0.454 313 R N 0.763 121.234 120.500 -0.048 0.000 2.451 313 R HA 0.457 4.797 4.340 -0.000 0.000 0.307 313 R C -0.958 175.308 176.300 -0.056 0.000 0.965 313 R CA -0.316 55.762 56.100 -0.038 0.000 0.865 313 R CB 1.370 31.649 30.300 -0.034 0.000 1.174 313 R HN -0.014 nan 8.270 nan 0.000 0.455 314 L N 4.382 125.581 121.223 -0.040 0.000 2.457 314 L HA 0.386 4.726 4.340 -0.000 0.000 0.252 314 L C -0.871 175.997 176.870 -0.004 0.000 1.132 314 L CA -0.658 54.153 54.840 -0.049 0.000 0.938 314 L CB 1.720 43.731 42.059 -0.080 0.000 1.246 314 L HN 0.227 nan 8.230 nan 0.000 0.476 315 V N 3.036 122.945 119.914 -0.008 0.000 2.357 315 V HA 0.374 4.494 4.120 -0.000 0.000 0.284 315 V C -0.132 175.969 176.094 0.011 0.000 1.018 315 V CA -0.477 61.828 62.300 0.009 0.000 0.841 315 V CB 2.293 34.119 31.823 0.005 0.000 0.991 315 V HN 0.328 nan 8.190 nan 0.000 0.437 316 L N 4.550 125.788 121.223 0.025 0.000 2.309 316 L HA 0.767 5.107 4.340 -0.000 0.000 0.282 316 L C 0.596 177.485 176.870 0.030 0.000 1.036 316 L CA -0.090 54.766 54.840 0.026 0.000 0.806 316 L CB 1.576 43.657 42.059 0.038 0.000 1.220 316 L HN 0.732 nan 8.230 nan 0.000 0.429 317 A N 3.200 126.035 122.820 0.025 0.000 2.396 317 A HA 0.466 4.786 4.320 -0.000 0.000 0.279 317 A C 0.791 178.403 177.584 0.047 0.000 1.165 317 A CA 0.066 52.121 52.037 0.030 0.000 0.824 317 A CB -0.124 18.885 19.000 0.015 0.000 1.100 317 A HN 0.920 nan 8.150 nan 0.000 0.516 318 T N 2.635 117.235 114.554 0.077 0.000 2.914 318 T HA 0.192 4.542 4.350 -0.000 0.000 0.240 318 T C 1.661 176.443 174.700 0.136 0.000 1.025 318 T CA 0.924 63.084 62.100 0.101 0.000 1.198 318 T CB -0.566 68.379 68.868 0.128 0.000 0.892 318 T HN 0.796 nan 8.240 nan 0.000 0.417 319 G N 1.604 110.531 108.800 0.213 0.000 2.608 319 G HA2 0.527 4.487 3.960 -0.000 0.000 0.212 319 G HA3 0.527 4.487 3.960 -0.000 0.000 0.212 319 G C -0.108 174.836 174.900 0.074 0.000 1.572 319 G CA -0.117 45.117 45.100 0.222 0.000 1.064 319 G HN 0.551 nan 8.290 nan 0.000 0.556 320 L N -3.799 117.441 121.223 0.029 0.000 2.161 320 L HA 0.664 5.003 4.340 -0.000 0.000 0.248 320 L C -0.211 176.636 176.870 -0.037 0.000 1.088 320 L CA -1.413 53.416 54.840 -0.019 0.000 0.987 320 L CB 1.254 43.286 42.059 -0.045 0.000 1.563 320 L HN 0.190 nan 8.230 nan 0.000 0.472 321 R N 1.738 122.195 120.500 -0.073 0.000 2.459 321 R HA 0.113 4.453 4.340 -0.000 0.000 0.301 321 R C -0.329 175.990 176.300 0.032 0.000 1.286 321 R CA 0.103 56.178 56.100 -0.041 0.000 1.046 321 R CB -0.700 29.555 30.300 -0.074 0.000 1.071 321 R HN 0.508 nan 8.270 nan 0.000 0.512 322 N N 2.178 120.879 118.700 0.002 0.000 2.868 322 N HA 0.005 4.745 4.740 -0.000 0.000 0.252 322 N C -0.956 174.548 175.510 -0.010 0.000 1.130 322 N CA -0.201 52.844 53.050 -0.008 0.000 1.026 322 N CB 0.578 39.019 38.487 -0.076 0.000 1.335 322 N HN 0.440 nan 8.380 nan 0.000 0.516 323 S N 2.780 118.491 115.700 0.017 0.000 2.478 323 S HA 0.528 4.998 4.470 -0.000 0.000 0.312 323 S C -1.620 172.978 174.600 -0.003 0.000 1.094 323 S CA -1.015 57.188 58.200 0.005 0.000 1.081 323 S CB 1.412 64.620 63.200 0.014 0.000 1.007 323 S HN 0.401 nan 8.310 nan 0.000 0.475 324 P HA 0.000 nan 4.420 nan 0.000 0.216 324 P CA 0.000 63.087 63.100 -0.022 0.000 0.800 324 P CB 0.000 31.688 31.700 -0.020 0.000 0.726