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 1jrc_1_A DATA FIRST_RESID 1 DATA SEQUENCE MLNTTFANAK FANPFMNASG VHCMTIEDLE ELKASQAGAY ITKSSTLEKR DATA SEQUENCE EGNPLPRYVD LELGSIASMG LPNLGFDYYL DYVLKNQKEN AQEGPIFFSI DATA SEQUENCE AGMSAAENIA MLKKIQESDF SGITELNLSC PNVPGKPQLA YDFEATEKLL DATA SEQUENCE KEVFTFFTKP LGVKLPPYFD LVHFDIMAEI LNQFPLTYVN SVNSIGNGLF DATA SEQUENCE IDPEAESVVI KPKDGFGGIG GAYIKPTALA NVRAFYTRLK PEIQIIGTGG DATA SEQUENCE IETGQDAFEH LLCGATMLQI GTALHKEGPA IFDRIIKELE EIMNQKGYQS DATA SEQUENCE IADFHGKLKS L VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.369 176.300 0.116 0.000 1.140 1 M CA 0.000 55.368 55.300 0.114 0.000 0.988 1 M CB 0.000 32.684 32.600 0.140 0.000 1.302 2 L N 2.165 123.454 121.223 0.110 0.000 2.728 2 L HA 0.220 4.526 4.340 -0.057 0.000 0.238 2 L C 0.362 177.268 176.870 0.060 0.000 1.143 2 L CA -0.285 54.613 54.840 0.098 0.000 0.937 2 L CB -0.426 41.716 42.059 0.139 0.000 1.225 2 L HN 0.384 nan 8.230 nan 0.000 0.507 3 N N 1.334 120.071 118.700 0.061 0.000 2.217 3 N HA -0.072 4.633 4.740 -0.057 0.000 0.268 3 N C -0.451 175.082 175.510 0.038 0.000 1.290 3 N CA 0.616 53.699 53.050 0.055 0.000 0.831 3 N CB 0.513 39.026 38.487 0.043 0.000 1.057 3 N HN -0.085 nan 8.380 nan 0.000 0.481 4 T N 1.573 116.174 114.554 0.078 0.000 2.861 4 T HA 0.307 4.623 4.350 -0.057 0.000 0.287 4 T C -0.339 174.470 174.700 0.181 0.000 1.003 4 T CA -0.527 61.623 62.100 0.084 0.000 0.977 4 T CB 1.506 70.402 68.868 0.047 0.000 0.996 4 T HN 0.455 nan 8.240 nan 0.000 0.448 5 T N 3.639 118.273 114.554 0.134 0.000 2.749 5 T HA 0.652 4.968 4.350 -0.057 0.000 0.287 5 T C -1.172 173.700 174.700 0.287 0.000 0.970 5 T CA -0.370 61.835 62.100 0.175 0.000 0.980 5 T CB 0.103 69.007 68.868 0.060 0.000 0.924 5 T HN 0.477 nan 8.240 nan 0.000 0.456 6 F N 2.175 122.261 119.950 0.228 0.000 2.596 6 F HA 0.527 5.019 4.527 -0.059 0.000 0.311 6 F C 0.155 176.094 175.800 0.232 0.000 1.116 6 F CA -0.463 57.655 58.000 0.196 0.000 0.957 6 F CB 1.204 40.290 39.000 0.144 0.000 1.250 6 F HN 0.767 nan 8.300 nan 0.000 0.444 7 A N 3.800 126.298 122.820 -0.536 0.000 2.783 7 A HA -0.302 3.984 4.320 -0.057 0.000 0.292 7 A C 0.800 178.327 177.584 -0.095 0.000 1.495 7 A CA 1.408 53.256 52.037 -0.316 0.000 0.787 7 A CB -2.532 16.333 19.000 -0.224 0.000 1.017 7 A HN 1.569 nan 8.150 nan 0.000 0.516 8 N N -3.985 114.674 118.700 -0.068 0.000 2.753 8 N HA -0.150 4.556 4.740 -0.057 0.000 0.251 8 N C 0.024 175.505 175.510 -0.049 0.000 1.097 8 N CA 2.321 55.342 53.050 -0.048 0.000 0.786 8 N CB -1.507 36.941 38.487 -0.065 0.000 1.137 8 N HN 2.078 nan 8.380 nan 0.000 0.566 9 A N -0.461 122.347 122.820 -0.019 0.000 2.386 9 A HA 0.728 5.014 4.320 -0.057 0.000 0.308 9 A C -0.265 177.183 177.584 -0.227 0.000 1.128 9 A CA -0.681 51.255 52.037 -0.167 0.000 0.789 9 A CB 1.462 20.296 19.000 -0.278 0.000 1.325 9 A HN 0.087 nan 8.150 nan 0.000 0.437 10 K N 0.586 120.752 120.400 -0.390 0.000 2.185 10 K HA 0.590 4.876 4.320 -0.057 0.000 0.269 10 K C -1.756 174.529 176.600 -0.525 0.000 0.987 10 K CA 0.095 56.218 56.287 -0.273 0.000 0.865 10 K CB 1.239 33.654 32.500 -0.140 0.000 1.090 10 K HN 0.517 nan 8.250 nan 0.000 0.450 11 F N -0.108 119.868 119.950 0.044 0.000 2.546 11 F HA 0.313 4.806 4.527 -0.057 0.000 0.320 11 F C 1.097 176.911 175.800 0.023 0.000 1.076 11 F CA -0.827 57.197 58.000 0.039 0.000 0.928 11 F CB 1.683 40.705 39.000 0.037 0.000 1.189 11 F HN 0.604 nan 8.300 nan 0.000 0.465 12 A N 1.975 124.913 122.820 0.197 0.000 1.969 12 A HA 0.012 4.298 4.320 -0.057 0.000 0.218 12 A C 0.319 177.979 177.584 0.127 0.000 1.169 12 A CA 1.816 53.930 52.037 0.128 0.000 0.635 12 A CB -0.876 18.189 19.000 0.108 0.000 0.810 12 A HN 0.890 nan 8.150 nan 0.000 0.445 13 N N -3.825 114.957 118.700 0.138 0.000 2.927 13 N HA 0.365 5.070 4.740 -0.057 0.000 0.248 13 N C -2.992 172.500 175.510 -0.030 0.000 1.443 13 N CA -1.124 51.976 53.050 0.084 0.000 0.870 13 N CB 0.926 39.528 38.487 0.191 0.000 1.444 13 N HN -0.203 nan 8.380 nan 0.000 0.519 14 P HA 0.202 nan 4.420 nan 0.000 0.251 14 P C -0.690 176.337 177.300 -0.456 0.000 1.223 14 P CA 0.345 63.192 63.100 -0.422 0.000 0.796 14 P CB 0.053 31.443 31.700 -0.516 0.000 1.068 15 F N 1.069 120.964 119.950 -0.091 0.000 2.399 15 F HA 0.387 4.880 4.527 -0.056 0.000 0.342 15 F C 1.201 176.906 175.800 -0.159 0.000 1.106 15 F CA 0.103 58.084 58.000 -0.032 0.000 1.196 15 F CB 0.465 39.578 39.000 0.188 0.000 1.163 15 F HN -0.263 nan 8.300 nan 0.000 0.547 16 M N 2.412 122.073 119.600 0.101 0.000 2.618 16 M HA 0.311 4.756 4.480 -0.057 0.000 0.281 16 M C -0.697 175.717 176.300 0.191 0.000 1.267 16 M CA -1.243 54.005 55.300 -0.086 0.000 0.845 16 M CB 2.071 34.483 32.600 -0.313 0.000 1.732 16 M HN 0.558 nan 8.290 nan 0.000 0.461 17 N N 1.170 119.972 118.700 0.171 0.000 2.415 17 N HA 0.374 5.080 4.740 -0.057 0.000 0.248 17 N C -0.845 174.707 175.510 0.070 0.000 1.271 17 N CA -0.264 52.921 53.050 0.225 0.000 0.913 17 N CB 0.649 39.259 38.487 0.206 0.000 1.129 17 N HN 0.733 nan 8.380 nan 0.000 0.444 18 A N 0.747 123.611 122.820 0.073 0.000 2.340 18 A HA 0.272 4.558 4.320 -0.057 0.000 0.268 18 A C 0.521 178.133 177.584 0.046 0.000 1.100 18 A CA -0.588 51.471 52.037 0.037 0.000 0.803 18 A CB 0.030 19.061 19.000 0.052 0.000 1.043 18 A HN 0.778 nan 8.150 nan 0.000 0.488 19 S N 0.675 116.392 115.700 0.029 0.000 2.552 19 S HA 0.412 4.848 4.470 -0.057 0.000 0.289 19 S C 1.471 176.088 174.600 0.029 0.000 1.304 19 S CA 1.236 59.447 58.200 0.019 0.000 1.063 19 S CB -0.035 63.174 63.200 0.014 0.000 0.848 19 S HN 2.398 nan 8.310 nan 0.000 0.499 20 G N 2.768 111.576 108.800 0.014 0.000 2.254 20 G HA2 -0.210 3.716 3.960 -0.057 0.000 0.225 20 G HA3 -0.210 3.716 3.960 -0.057 0.000 0.225 20 G C -0.086 174.848 174.900 0.056 0.000 1.003 20 G CA 0.021 45.139 45.100 0.030 0.000 0.622 20 G HN 1.133 nan 8.290 nan 0.000 0.507 21 V N 0.286 120.247 119.914 0.078 0.000 2.384 21 V HA 0.652 4.738 4.120 -0.057 0.000 0.287 21 V C 0.701 176.874 176.094 0.130 0.000 1.020 21 V CA 0.335 62.695 62.300 0.101 0.000 0.850 21 V CB 1.088 32.996 31.823 0.141 0.000 0.987 21 V HN 0.666 nan 8.190 nan 0.000 0.436 22 H N 2.829 121.863 119.070 -0.060 0.000 2.770 22 H HA -0.210 4.311 4.556 -0.057 0.000 0.309 22 H C 0.606 175.924 175.328 -0.017 0.000 1.206 22 H CA 0.959 56.972 56.048 -0.059 0.000 1.147 22 H CB -0.713 29.029 29.762 -0.034 0.000 1.422 22 H HN 1.024 nan 8.280 nan 0.000 0.420 23 C N -1.994 117.330 119.300 0.040 0.000 3.607 23 C HA 0.403 4.828 4.460 -0.057 0.000 0.304 23 C C 1.525 176.549 174.990 0.055 0.000 2.634 23 C CA -0.168 58.888 59.018 0.064 0.000 1.594 23 C CB -1.044 26.747 27.740 0.085 0.000 3.304 23 C HN 0.542 nan 8.230 nan 0.000 0.392 24 M N 3.135 122.754 119.600 0.031 0.000 2.447 24 M HA 0.235 4.681 4.480 -0.057 0.000 0.266 24 M C 1.016 177.417 176.300 0.169 0.000 1.120 24 M CA 2.084 57.440 55.300 0.093 0.000 1.166 24 M CB -0.009 32.586 32.600 -0.008 0.000 1.349 24 M HN 0.595 nan 8.290 nan 0.000 0.463 25 T N -2.563 112.029 114.554 0.064 0.000 2.949 25 T HA 0.450 4.766 4.350 -0.057 0.000 0.287 25 T C 1.224 175.935 174.700 0.017 0.000 1.034 25 T CA -0.738 61.415 62.100 0.087 0.000 1.018 25 T CB 0.699 69.572 68.868 0.008 0.000 1.135 25 T HN 0.222 nan 8.240 nan 0.000 0.532 26 I N 0.343 120.908 120.570 -0.008 0.000 2.208 26 I HA -0.151 3.985 4.170 -0.057 0.000 0.245 26 I C 2.832 178.882 176.117 -0.111 0.000 1.097 26 I CA 1.798 62.955 61.300 -0.237 0.000 1.363 26 I CB -0.329 37.585 38.000 -0.144 0.000 1.051 26 I HN 0.891 nan 8.210 nan 0.000 0.413 27 E N 0.972 121.152 120.200 -0.033 0.000 2.110 27 E HA -0.258 4.058 4.350 -0.057 0.000 0.193 27 E C 1.653 178.240 176.600 -0.022 0.000 0.988 27 E CA 1.474 57.863 56.400 -0.018 0.000 0.804 27 E CB 0.101 29.791 29.700 -0.016 0.000 0.745 27 E HN 0.399 nan 8.360 nan 0.000 0.458 28 D N 0.515 120.886 120.400 -0.047 0.000 2.084 28 D HA -0.162 4.443 4.640 -0.057 0.000 0.194 28 D C 2.139 178.469 176.300 0.050 0.000 0.990 28 D CA 0.994 54.981 54.000 -0.020 0.000 0.826 28 D CB -0.269 40.479 40.800 -0.087 0.000 0.971 28 D HN 0.261 nan 8.370 nan 0.000 0.453 29 L N 1.013 122.211 121.223 -0.041 0.000 2.042 29 L HA -0.157 4.148 4.340 -0.057 0.000 0.210 29 L C 2.365 179.156 176.870 -0.132 0.000 1.076 29 L CA 1.022 55.818 54.840 -0.072 0.000 0.749 29 L CB -0.375 41.576 42.059 -0.180 0.000 0.893 29 L HN -0.048 nan 8.230 nan 0.000 0.432 30 E N 0.284 120.466 120.200 -0.030 0.000 2.153 30 E HA -0.205 4.111 4.350 -0.057 0.000 0.194 30 E C 2.047 178.616 176.600 -0.051 0.000 0.988 30 E CA 0.999 57.402 56.400 0.005 0.000 0.811 30 E CB -0.085 29.652 29.700 0.061 0.000 0.746 30 E HN 0.582 nan 8.360 nan 0.000 0.466 31 E N 0.459 120.645 120.200 -0.023 0.000 2.106 31 E HA -0.098 4.218 4.350 -0.057 0.000 0.192 31 E C 2.272 178.808 176.600 -0.107 0.000 0.984 31 E CA 0.513 56.907 56.400 -0.011 0.000 0.806 31 E CB -0.031 29.743 29.700 0.123 0.000 0.750 31 E HN 0.210 nan 8.360 nan 0.000 0.458 32 L N 0.908 122.017 121.223 -0.189 0.000 2.056 32 L HA -0.159 4.147 4.340 -0.057 0.000 0.207 32 L C 2.625 179.221 176.870 -0.456 0.000 1.078 32 L CA 1.034 55.671 54.840 -0.339 0.000 0.749 32 L CB -0.381 41.440 42.059 -0.396 0.000 0.901 32 L HN 0.054 nan 8.230 nan 0.000 0.433 33 K N 0.727 120.784 120.400 -0.570 0.000 2.074 33 K HA -0.224 4.062 4.320 -0.057 0.000 0.209 33 K C 2.047 178.576 176.600 -0.119 0.000 1.048 33 K CA 1.636 57.741 56.287 -0.302 0.000 0.926 33 K CB -0.090 32.324 32.500 -0.144 0.000 0.713 33 K HN 0.284 nan 8.250 nan 0.000 0.444 34 A N 0.835 123.596 122.820 -0.097 0.000 2.014 34 A HA -0.027 4.259 4.320 -0.057 0.000 0.218 34 A C 1.315 178.875 177.584 -0.041 0.000 1.163 34 A CA 0.988 52.999 52.037 -0.043 0.000 0.652 34 A CB -0.426 18.560 19.000 -0.023 0.000 0.808 34 A HN 0.546 nan 8.150 nan 0.000 0.449 35 S N -0.908 114.750 115.700 -0.071 0.000 2.640 35 S HA 0.177 4.613 4.470 -0.057 0.000 0.262 35 S C 0.577 175.150 174.600 -0.044 0.000 1.232 35 S CA -0.280 57.902 58.200 -0.030 0.000 0.988 35 S CB 0.253 63.456 63.200 0.005 0.000 1.034 35 S HN 0.364 nan 8.310 nan 0.000 0.569 36 Q N 0.089 119.897 119.800 0.012 0.000 2.415 36 Q HA 0.275 4.580 4.340 -0.057 0.000 0.206 36 Q C 0.736 176.689 176.000 -0.078 0.000 0.946 36 Q CA 0.280 56.092 55.803 0.015 0.000 0.951 36 Q CB -0.772 28.014 28.738 0.080 0.000 1.026 36 Q HN 0.778 nan 8.270 nan 0.000 0.510 37 A N 0.644 123.210 122.820 -0.423 0.000 2.587 37 A HA 0.222 4.507 4.320 -0.057 0.000 0.235 37 A C 1.491 178.956 177.584 -0.198 0.000 1.044 37 A CA 0.740 52.349 52.037 -0.714 0.000 0.754 37 A CB 0.180 18.460 19.000 -1.201 0.000 0.968 37 A HN 0.381 nan 8.150 nan 0.000 0.509 38 G N 1.271 110.031 108.800 -0.067 0.000 2.421 38 G HA2 0.377 4.303 3.960 -0.057 0.000 0.217 38 G HA3 0.377 4.303 3.960 -0.057 0.000 0.217 38 G C 0.597 175.578 174.900 0.136 0.000 1.143 38 G CA 1.389 46.529 45.100 0.068 0.000 0.784 38 G HN 1.747 nan 8.290 nan 0.000 0.541 39 A N -1.488 121.327 122.820 -0.009 0.000 2.602 39 A HA 0.757 5.043 4.320 -0.057 0.000 0.290 39 A C -1.355 176.245 177.584 0.026 0.000 1.114 39 A CA -0.765 51.316 52.037 0.073 0.000 0.683 39 A CB 0.903 19.842 19.000 -0.101 0.000 1.281 39 A HN 0.834 nan 8.150 nan 0.000 0.416 40 Y N -1.446 118.834 120.300 -0.034 0.000 2.625 40 Y HA 0.848 5.364 4.550 -0.057 0.000 0.338 40 Y C -1.105 174.822 175.900 0.046 0.000 1.123 40 Y CA -1.232 56.830 58.100 -0.064 0.000 1.046 40 Y CB 1.386 39.828 38.460 -0.031 0.000 1.299 40 Y HN 0.825 nan 8.280 nan 0.000 0.464 41 I N 2.381 122.994 120.570 0.072 0.000 2.647 41 I HA 0.486 4.622 4.170 -0.057 0.000 0.295 41 I C -0.306 175.855 176.117 0.074 0.000 1.078 41 I CA -0.769 60.574 61.300 0.072 0.000 1.048 41 I CB 2.409 40.415 38.000 0.010 0.000 1.239 41 I HN 1.007 nan 8.210 nan 0.000 0.421 42 T N 2.592 117.137 114.554 -0.015 0.000 2.860 42 T HA 0.215 4.531 4.350 -0.057 0.000 0.299 42 T C 0.026 174.557 174.700 -0.281 0.000 1.045 42 T CA -0.599 61.382 62.100 -0.199 0.000 1.071 42 T CB 0.875 69.432 68.868 -0.518 0.000 0.985 42 T HN 0.611 nan 8.240 nan 0.000 0.537 43 K N 1.954 122.143 120.400 -0.352 0.000 2.489 43 K HA 0.087 4.373 4.320 -0.057 0.000 0.278 43 K C 0.019 176.366 176.600 -0.422 0.000 1.000 43 K CA 0.203 56.305 56.287 -0.308 0.000 1.012 43 K CB -0.235 32.130 32.500 -0.224 0.000 0.903 43 K HN 0.625 nan 8.250 nan 0.000 0.485 44 S N 2.831 118.407 115.700 -0.207 0.000 2.626 44 S HA 0.018 4.454 4.470 -0.057 0.000 0.303 44 S C -0.208 174.302 174.600 -0.149 0.000 1.256 44 S CA 0.123 58.237 58.200 -0.144 0.000 1.069 44 S CB -0.274 62.902 63.200 -0.040 0.000 0.807 44 S HN 0.720 nan 8.310 nan 0.000 0.500 45 S N 2.414 118.058 115.700 -0.093 0.000 2.621 45 S HA 0.828 5.263 4.470 -0.057 0.000 0.302 45 S C -0.106 174.588 174.600 0.156 0.000 1.093 45 S CA -0.818 57.409 58.200 0.045 0.000 1.017 45 S CB 1.663 64.922 63.200 0.098 0.000 1.077 45 S HN 0.715 nan 8.310 nan 0.000 0.517 46 T N -0.652 114.008 114.554 0.178 0.000 2.940 46 T HA 0.536 4.852 4.350 -0.057 0.000 0.288 46 T C 1.113 175.924 174.700 0.185 0.000 1.045 46 T CA -1.060 61.124 62.100 0.141 0.000 1.018 46 T CB 0.727 69.645 68.868 0.084 0.000 1.151 46 T HN 0.484 nan 8.240 nan 0.000 0.529 47 L N -0.109 121.179 121.223 0.108 0.000 2.017 47 L HA 0.046 4.352 4.340 -0.057 0.000 0.208 47 L C 1.203 178.154 176.870 0.135 0.000 1.073 47 L CA 1.425 56.327 54.840 0.103 0.000 0.745 47 L CB -0.255 41.808 42.059 0.008 0.000 0.894 47 L HN 0.745 nan 8.230 nan 0.000 0.432 48 E N 0.276 120.531 120.200 0.091 0.000 2.283 48 E HA 0.149 4.464 4.350 -0.057 0.000 0.271 48 E C -0.276 176.372 176.600 0.081 0.000 1.031 48 E CA -0.646 55.801 56.400 0.079 0.000 0.868 48 E CB 1.113 30.840 29.700 0.046 0.000 1.094 48 E HN -0.007 nan 8.360 nan 0.000 0.401 49 K N 2.251 122.686 120.400 0.058 0.000 2.518 49 K HA -0.013 4.273 4.320 -0.057 0.000 0.276 49 K C -0.559 176.055 176.600 0.022 0.000 0.974 49 K CA 0.535 56.839 56.287 0.027 0.000 0.986 49 K CB 0.518 33.007 32.500 -0.019 0.000 0.901 49 K HN 0.442 nan 8.250 nan 0.000 0.497 50 R N 2.867 123.378 120.500 0.019 0.000 2.575 50 R HA 0.096 4.402 4.340 -0.057 0.000 0.293 50 R C 0.110 176.412 176.300 0.004 0.000 0.983 50 R CA -0.631 55.478 56.100 0.016 0.000 0.887 50 R CB 1.594 31.910 30.300 0.027 0.000 1.184 50 R HN 0.740 nan 8.270 nan 0.000 0.445 51 E N 1.192 121.394 120.200 0.002 0.000 2.299 51 E HA 0.118 4.434 4.350 -0.057 0.000 0.193 51 E C 0.823 177.427 176.600 0.007 0.000 0.998 51 E CA 0.429 56.828 56.400 -0.002 0.000 0.851 51 E CB 0.209 29.908 29.700 -0.002 0.000 0.795 51 E HN 0.846 nan 8.360 nan 0.000 0.492 52 G N 1.083 109.891 108.800 0.013 0.000 2.660 52 G HA2 -0.202 3.723 3.960 -0.057 0.000 0.247 52 G HA3 -0.202 3.723 3.960 -0.057 0.000 0.247 52 G C -0.760 174.152 174.900 0.021 0.000 1.328 52 G CA -0.546 44.565 45.100 0.019 0.000 0.884 52 G HN 0.080 nan 8.290 nan 0.000 0.531 53 N N 1.522 120.238 118.700 0.027 0.000 2.408 53 N HA 0.593 5.298 4.740 -0.057 0.000 0.260 53 N C -2.089 173.438 175.510 0.028 0.000 1.242 53 N CA -0.829 52.237 53.050 0.028 0.000 0.959 53 N CB 0.204 38.712 38.487 0.035 0.000 1.201 53 N HN 0.471 nan 8.380 nan 0.000 0.511 54 P HA 0.089 nan 4.420 nan 0.000 0.269 54 P C -0.064 177.256 177.300 0.033 0.000 1.215 54 P CA 0.074 63.190 63.100 0.026 0.000 0.780 54 P CB 0.627 32.341 31.700 0.024 0.000 0.898 55 L N 2.433 123.675 121.223 0.032 0.000 2.454 55 L HA 0.352 4.658 4.340 -0.057 0.000 0.256 55 L C -1.529 175.362 176.870 0.035 0.000 1.136 55 L CA -2.078 52.784 54.840 0.038 0.000 0.804 55 L CB -0.556 41.525 42.059 0.038 0.000 1.181 55 L HN 0.331 nan 8.230 nan 0.000 0.469 56 P HA -0.125 nan 4.420 nan 0.000 0.261 56 P C -0.357 176.973 177.300 0.050 0.000 1.140 56 P CA 0.610 63.738 63.100 0.047 0.000 0.757 56 P CB 0.256 31.980 31.700 0.040 0.000 0.735 57 R N 2.016 122.560 120.500 0.073 0.000 2.541 57 R HA 0.215 4.520 4.340 -0.057 0.000 0.332 57 R C -0.568 175.797 176.300 0.109 0.000 0.951 57 R CA -0.480 55.666 56.100 0.076 0.000 1.136 57 R CB 0.385 30.731 30.300 0.076 0.000 1.449 57 R HN 0.430 nan 8.270 nan 0.000 0.531 58 Y N 0.654 120.945 120.300 -0.016 0.000 2.433 58 Y HA 0.559 5.074 4.550 -0.058 0.000 0.337 58 Y C -1.742 174.115 175.900 -0.073 0.000 1.026 58 Y CA -1.024 57.039 58.100 -0.061 0.000 1.037 58 Y CB 2.223 40.639 38.460 -0.074 0.000 1.245 58 Y HN -0.155 nan 8.280 nan 0.000 0.443 59 V N 5.375 124.817 119.914 -0.787 0.000 2.686 59 V HA 0.288 4.374 4.120 -0.057 0.000 0.306 59 V C -1.046 174.607 176.094 -0.735 0.000 1.065 59 V CA -1.063 60.915 62.300 -0.538 0.000 0.894 59 V CB 1.977 33.604 31.823 -0.327 0.000 1.004 59 V HN 0.730 nan 8.190 nan 0.000 0.424 60 D N 4.356 124.535 120.400 -0.368 0.000 2.383 60 D HA 0.453 5.059 4.640 -0.057 0.000 0.252 60 D C -0.341 175.801 176.300 -0.263 0.000 1.166 60 D CA 0.388 54.258 54.000 -0.216 0.000 0.879 60 D CB 1.379 42.175 40.800 -0.007 0.000 1.164 60 D HN 0.290 nan 8.370 nan 0.000 0.462 61 L N 1.305 122.376 121.223 -0.254 0.000 2.319 61 L HA 0.257 4.563 4.340 -0.057 0.000 0.267 61 L C 1.827 178.599 176.870 -0.162 0.000 1.011 61 L CA -0.808 53.862 54.840 -0.284 0.000 0.818 61 L CB 1.869 43.742 42.059 -0.309 0.000 1.316 61 L HN 0.380 nan 8.230 nan 0.000 0.432 62 E N 1.173 121.296 120.200 -0.128 0.000 2.097 62 E HA -0.183 4.133 4.350 -0.057 0.000 0.196 62 E C 1.169 177.666 176.600 -0.171 0.000 1.000 62 E CA 1.548 57.887 56.400 -0.103 0.000 0.804 62 E CB 0.126 29.792 29.700 -0.056 0.000 0.740 62 E HN 0.542 nan 8.360 nan 0.000 0.454 63 L N -0.668 120.371 121.223 -0.308 0.000 2.700 63 L HA 0.354 4.660 4.340 -0.057 0.000 0.234 63 L C 0.883 177.454 176.870 -0.498 0.000 1.156 63 L CA 0.110 54.612 54.840 -0.563 0.000 0.946 63 L CB 0.795 42.147 42.059 -1.179 0.000 1.216 63 L HN 0.314 nan 8.230 nan 0.000 0.493 64 G N -0.081 108.615 108.800 -0.173 0.000 2.451 64 G HA2 0.052 3.978 3.960 -0.057 0.000 0.083 64 G HA3 0.052 3.978 3.960 -0.057 0.000 0.083 64 G C -1.031 173.868 174.900 -0.002 0.000 1.107 64 G CA 0.232 45.336 45.100 0.007 0.000 1.117 64 G HN 0.174 nan 8.290 nan 0.000 0.454 65 S N -1.009 114.704 115.700 0.022 0.000 2.550 65 S HA 0.777 5.213 4.470 -0.057 0.000 0.270 65 S C -1.245 173.240 174.600 -0.193 0.000 1.145 65 S CA -0.269 57.816 58.200 -0.193 0.000 0.852 65 S CB 2.105 65.188 63.200 -0.195 0.000 1.119 65 S HN 1.645 nan 8.310 nan 0.000 0.465 66 I N 1.274 121.632 120.570 -0.354 0.000 2.545 66 I HA 0.847 4.983 4.170 -0.057 0.000 0.292 66 I C -0.924 175.020 176.117 -0.288 0.000 1.040 66 I CA -0.643 60.507 61.300 -0.250 0.000 1.068 66 I CB 1.695 39.581 38.000 -0.191 0.000 1.251 66 I HN 1.222 nan 8.210 nan 0.000 0.424 67 A N 4.090 126.834 122.820 -0.127 0.000 2.589 67 A HA 0.652 4.938 4.320 -0.057 0.000 0.296 67 A C -1.155 176.444 177.584 0.024 0.000 1.062 67 A CA -0.459 51.554 52.037 -0.040 0.000 0.686 67 A CB 1.856 20.904 19.000 0.079 0.000 1.282 67 A HN 0.530 nan 8.150 nan 0.000 0.404 68 S N 1.991 117.721 115.700 0.050 0.000 2.204 68 S HA 0.315 4.751 4.470 -0.057 0.000 0.147 68 S C 0.844 175.483 174.600 0.064 0.000 1.711 68 S CA -0.504 57.731 58.200 0.058 0.000 1.274 68 S CB -0.324 62.911 63.200 0.059 0.000 1.257 68 S HN 0.550 nan 8.310 nan 0.000 0.404 69 M N 1.501 121.145 119.600 0.073 0.000 2.117 69 M HA 0.147 4.593 4.480 -0.057 0.000 0.262 69 M C 1.865 178.195 176.300 0.049 0.000 1.065 69 M CA 1.774 57.115 55.300 0.070 0.000 1.114 69 M CB -1.597 31.048 32.600 0.075 0.000 1.361 69 M HN 0.917 nan 8.290 nan 0.000 0.408 70 G N 0.422 109.248 108.800 0.042 0.000 2.140 70 G HA2 -0.216 3.709 3.960 -0.057 0.000 0.211 70 G HA3 -0.216 3.709 3.960 -0.057 0.000 0.211 70 G C 0.274 175.190 174.900 0.027 0.000 1.013 70 G CA 0.059 45.178 45.100 0.032 0.000 0.705 70 G HN 0.488 nan 8.290 nan 0.000 0.508 71 L N -1.416 119.824 121.223 0.028 0.000 3.713 71 L HA -0.122 4.184 4.340 -0.057 0.000 0.499 71 L C -1.454 175.431 176.870 0.025 0.000 1.281 71 L CA 0.469 55.323 54.840 0.023 0.000 0.796 71 L CB -1.178 40.893 42.059 0.021 0.000 1.535 71 L HN 0.373 nan 8.230 nan 0.000 0.851 72 P HA 0.161 nan 4.420 nan 0.000 0.271 72 P C -0.535 176.782 177.300 0.027 0.000 1.226 72 P CA 0.292 63.403 63.100 0.019 0.000 0.765 72 P CB 1.011 32.718 31.700 0.012 0.000 0.835 73 N N 1.306 120.031 118.700 0.041 0.000 3.116 73 N HA 0.222 4.927 4.740 -0.057 0.000 0.244 73 N C -0.391 175.161 175.510 0.070 0.000 1.485 73 N CA -0.926 52.188 53.050 0.106 0.000 0.884 73 N CB 0.239 38.809 38.487 0.140 0.000 1.415 73 N HN 0.050 nan 8.380 nan 0.000 0.524 74 L N -0.012 121.243 121.223 0.053 0.000 2.611 74 L HA 0.472 4.778 4.340 -0.057 0.000 0.229 74 L C 0.702 177.480 176.870 -0.154 0.000 1.137 74 L CA 0.443 55.090 54.840 -0.321 0.000 0.901 74 L CB -0.889 40.527 42.059 -1.071 0.000 1.098 74 L HN 1.001 nan 8.230 nan 0.000 0.456 75 G N -0.754 108.143 108.800 0.162 0.000 2.675 75 G HA2 -0.292 3.634 3.960 -0.057 0.000 0.686 75 G HA3 -0.292 3.634 3.960 -0.057 0.000 0.686 75 G C -0.124 175.011 174.900 0.390 0.000 1.215 75 G CA -0.210 45.029 45.100 0.233 0.000 0.777 75 G HN 0.020 nan 8.290 nan 0.000 0.638 76 F N 0.959 121.077 119.950 0.280 0.000 2.095 76 F HA -0.080 4.413 4.527 -0.057 0.000 0.298 76 F C 2.260 178.270 175.800 0.349 0.000 1.104 76 F CA 2.688 60.912 58.000 0.372 0.000 1.232 76 F CB -0.006 39.145 39.000 0.251 0.000 0.987 76 F HN 0.499 nan 8.300 nan 0.000 0.475 77 D N -0.716 119.870 120.400 0.311 0.000 2.149 77 D HA -0.265 4.341 4.640 -0.057 0.000 0.198 77 D C 1.964 178.296 176.300 0.053 0.000 0.990 77 D CA 1.734 55.818 54.000 0.140 0.000 0.839 77 D CB -0.849 40.062 40.800 0.185 0.000 0.948 77 D HN 0.508 nan 8.370 nan 0.000 0.460 78 Y N 0.244 120.482 120.300 -0.104 0.000 2.145 78 Y HA -0.325 4.191 4.550 -0.057 0.000 0.286 78 Y C 2.034 177.766 175.900 -0.280 0.000 1.145 78 Y CA 1.641 59.597 58.100 -0.239 0.000 1.148 78 Y CB -0.479 37.717 38.460 -0.439 0.000 0.981 78 Y HN -0.033 nan 8.280 nan 0.000 0.507 79 Y N -0.715 119.644 120.300 0.099 0.000 2.200 79 Y HA -0.211 4.306 4.550 -0.056 0.000 0.290 79 Y C 2.304 178.226 175.900 0.038 0.000 1.137 79 Y CA 1.335 59.390 58.100 -0.076 0.000 1.163 79 Y CB -0.984 37.238 38.460 -0.396 0.000 0.988 79 Y HN 0.259 nan 8.280 nan 0.000 0.518 80 L N 0.346 121.638 121.223 0.115 0.000 1.994 80 L HA -0.220 4.086 4.340 -0.057 0.000 0.208 80 L C 1.874 178.726 176.870 -0.031 0.000 1.071 80 L CA 1.938 56.743 54.840 -0.058 0.000 0.745 80 L CB -0.909 40.866 42.059 -0.474 0.000 0.892 80 L HN 0.117 nan 8.230 nan 0.000 0.431 81 D N -1.309 119.062 120.400 -0.049 0.000 2.126 81 D HA -0.311 4.295 4.640 -0.057 0.000 0.190 81 D C 2.043 178.323 176.300 -0.033 0.000 1.001 81 D CA 2.104 56.077 54.000 -0.044 0.000 0.841 81 D CB -0.412 40.349 40.800 -0.065 0.000 0.949 81 D HN 0.537 nan 8.370 nan 0.000 0.446 82 Y N 1.816 122.013 120.300 -0.172 0.000 2.097 82 Y HA -0.271 4.244 4.550 -0.057 0.000 0.282 82 Y C 2.309 178.210 175.900 0.002 0.000 1.152 82 Y CA 2.193 60.213 58.100 -0.134 0.000 1.136 82 Y CB -0.435 37.901 38.460 -0.206 0.000 0.975 82 Y HN -0.057 nan 8.280 nan 0.000 0.498 83 V N -1.317 118.632 119.914 0.058 0.000 2.548 83 V HA -0.206 3.880 4.120 -0.057 0.000 0.249 83 V C 2.103 178.218 176.094 0.035 0.000 1.055 83 V CA 1.872 64.192 62.300 0.034 0.000 1.065 83 V CB -1.054 30.906 31.823 0.228 0.000 0.681 83 V HN 0.463 nan 8.190 nan 0.000 0.462 84 L N -0.605 120.637 121.223 0.031 0.000 2.376 84 L HA 0.029 4.334 4.340 -0.057 0.000 0.219 84 L C 2.648 179.508 176.870 -0.017 0.000 1.133 84 L CA 1.262 56.130 54.840 0.046 0.000 0.816 84 L CB -0.390 41.689 42.059 0.035 0.000 0.933 84 L HN 0.325 nan 8.230 nan 0.000 0.449 85 K N -0.693 119.657 120.400 -0.082 0.000 2.284 85 K HA 0.046 4.332 4.320 -0.057 0.000 0.198 85 K C 1.616 178.137 176.600 -0.131 0.000 1.048 85 K CA 0.270 56.501 56.287 -0.093 0.000 0.987 85 K CB 0.180 32.623 32.500 -0.095 0.000 0.800 85 K HN 0.308 nan 8.250 nan 0.000 0.486 86 N N 1.295 119.854 118.700 -0.235 0.000 2.250 86 N HA -0.147 4.559 4.740 -0.057 0.000 0.181 86 N C 1.820 177.281 175.510 -0.083 0.000 1.017 86 N CA 0.698 53.620 53.050 -0.212 0.000 0.866 86 N CB 0.178 38.426 38.487 -0.399 0.000 0.985 86 N HN 0.273 nan 8.380 nan 0.000 0.429 87 Q N 1.800 121.575 119.800 -0.041 0.000 2.061 87 Q HA -0.165 4.141 4.340 -0.057 0.000 0.204 87 Q C 1.514 177.501 176.000 -0.022 0.000 0.984 87 Q CA 1.552 57.349 55.803 -0.010 0.000 0.846 87 Q CB 0.109 28.863 28.738 0.028 0.000 0.902 87 Q HN 0.260 nan 8.270 nan 0.000 0.421 88 K N 0.156 120.542 120.400 -0.023 0.000 2.152 88 K HA -0.181 4.105 4.320 -0.057 0.000 0.206 88 K C 1.878 178.465 176.600 -0.022 0.000 1.048 88 K CA 1.646 57.920 56.287 -0.022 0.000 0.933 88 K CB -0.044 32.444 32.500 -0.020 0.000 0.721 88 K HN 0.369 nan 8.250 nan 0.000 0.447 89 E N 0.639 120.823 120.200 -0.026 0.000 2.216 89 E HA -0.044 4.272 4.350 -0.057 0.000 0.192 89 E C -0.156 176.437 176.600 -0.011 0.000 0.988 89 E CA 0.074 56.463 56.400 -0.017 0.000 0.834 89 E CB -0.080 29.609 29.700 -0.018 0.000 0.772 89 E HN 0.285 nan 8.360 nan 0.000 0.479 90 N N -0.261 118.431 118.700 -0.013 0.000 2.738 90 N HA -0.210 4.495 4.740 -0.057 0.000 0.249 90 N C -0.219 175.291 175.510 0.000 0.000 1.047 90 N CA 0.613 53.657 53.050 -0.011 0.000 0.707 90 N CB -0.891 37.585 38.487 -0.017 0.000 0.937 90 N HN 0.199 nan 8.380 nan 0.000 0.545 91 A N 0.009 122.837 122.820 0.012 0.000 2.535 91 A HA 0.136 4.422 4.320 -0.057 0.000 0.273 91 A C 0.720 178.332 177.584 0.047 0.000 1.267 91 A CA 0.119 52.171 52.037 0.025 0.000 0.940 91 A CB 0.486 19.502 19.000 0.026 0.000 1.101 91 A HN 0.513 nan 8.150 nan 0.000 0.521 92 Q N -0.652 119.178 119.800 0.050 0.000 2.575 92 Q HA 0.342 4.648 4.340 -0.057 0.000 0.290 92 Q C -1.743 174.281 176.000 0.040 0.000 0.963 92 Q CA -0.945 54.899 55.803 0.069 0.000 0.783 92 Q CB 0.605 29.426 28.738 0.138 0.000 1.467 92 Q HN 0.220 nan 8.270 nan 0.000 0.402 93 E N 0.768 120.991 120.200 0.039 0.000 2.217 93 E HA 0.457 4.772 4.350 -0.057 0.000 0.279 93 E C 0.220 176.798 176.600 -0.037 0.000 1.068 93 E CA 0.451 56.843 56.400 -0.013 0.000 0.882 93 E CB 0.779 30.477 29.700 -0.002 0.000 1.039 93 E HN 0.899 nan 8.360 nan 0.000 0.418 94 G N 4.593 113.297 108.800 -0.161 0.000 2.785 94 G HA2 -0.145 3.781 3.960 -0.057 0.000 0.686 94 G HA3 -0.145 3.781 3.960 -0.057 0.000 0.686 94 G C -2.661 172.236 174.900 -0.006 0.000 1.155 94 G CA -1.126 43.783 45.100 -0.319 0.000 0.760 94 G HN 0.393 nan 8.290 nan 0.000 0.624 95 P HA 0.329 nan 4.420 nan 0.000 0.267 95 P C 0.590 177.993 177.300 0.173 0.000 1.200 95 P CA -0.238 62.880 63.100 0.029 0.000 0.772 95 P CB 0.623 32.265 31.700 -0.096 0.000 0.855 96 I N 1.962 122.604 120.570 0.119 0.000 2.779 96 I HA 0.146 4.282 4.170 -0.057 0.000 0.285 96 I C 0.806 177.131 176.117 0.347 0.000 1.134 96 I CA 0.118 61.504 61.300 0.142 0.000 1.398 96 I CB -0.656 37.415 38.000 0.118 0.000 1.404 96 I HN 0.208 nan 8.210 nan 0.000 0.587 97 F N 4.561 124.591 119.950 0.134 0.000 2.450 97 F HA 0.400 4.892 4.527 -0.059 0.000 0.332 97 F C -0.122 175.851 175.800 0.289 0.000 1.093 97 F CA -0.783 57.381 58.000 0.274 0.000 1.003 97 F CB 1.213 40.313 39.000 0.166 0.000 1.151 97 F HN 0.143 nan 8.300 nan 0.000 0.474 98 F N 2.380 122.546 119.950 0.360 0.000 2.500 98 F HA 0.441 4.933 4.527 -0.058 0.000 0.349 98 F C -0.161 175.718 175.800 0.132 0.000 1.127 98 F CA -0.706 57.378 58.000 0.141 0.000 0.998 98 F CB 1.121 40.067 39.000 -0.090 0.000 1.237 98 F HN 0.312 nan 8.300 nan 0.000 0.439 99 S N 7.099 122.866 115.700 0.113 0.000 2.537 99 S HA 0.739 5.175 4.470 -0.057 0.000 0.275 99 S C -0.395 174.293 174.600 0.147 0.000 1.272 99 S CA -0.586 57.697 58.200 0.139 0.000 1.050 99 S CB 0.196 63.412 63.200 0.027 0.000 0.961 99 S HN 0.594 nan 8.310 nan 0.000 0.496 100 I N 1.604 122.293 120.570 0.199 0.000 2.569 100 I HA 0.887 5.022 4.170 -0.057 0.000 0.296 100 I C -0.422 175.740 176.117 0.075 0.000 1.028 100 I CA -1.164 60.246 61.300 0.184 0.000 1.082 100 I CB 2.105 40.237 38.000 0.220 0.000 1.264 100 I HN 0.618 nan 8.210 nan 0.000 0.429 101 A N 4.370 127.226 122.820 0.060 0.000 3.370 101 A HA 0.667 4.952 4.320 -0.057 0.000 0.295 101 A C 0.309 177.906 177.584 0.022 0.000 1.030 101 A CA -0.317 51.734 52.037 0.024 0.000 0.883 101 A CB -0.061 18.948 19.000 0.015 0.000 1.191 101 A HN 1.066 nan 8.150 nan 0.000 0.507 102 G N 0.703 109.510 108.800 0.011 0.000 2.474 102 G HA2 0.326 4.252 3.960 -0.057 0.000 0.233 102 G HA3 0.326 4.252 3.960 -0.057 0.000 0.233 102 G C 0.839 175.737 174.900 -0.004 0.000 1.278 102 G CA -0.289 44.810 45.100 -0.001 0.000 0.861 102 G HN 0.503 nan 8.290 nan 0.000 0.567 103 M N 1.053 120.652 119.600 -0.001 0.000 2.595 103 M HA 0.095 4.541 4.480 -0.057 0.000 0.248 103 M C 1.007 177.302 176.300 -0.008 0.000 1.119 103 M CA 0.551 55.850 55.300 -0.002 0.000 1.079 103 M CB -1.164 31.438 32.600 0.003 0.000 1.472 103 M HN 0.634 nan 8.290 nan 0.000 0.501 104 S N -1.720 113.971 115.700 -0.014 0.000 2.625 104 S HA 0.730 5.166 4.470 -0.057 0.000 0.271 104 S C 0.599 175.185 174.600 -0.024 0.000 1.161 104 S CA -0.377 57.813 58.200 -0.017 0.000 0.820 104 S CB 1.656 64.846 63.200 -0.017 0.000 1.137 104 S HN 0.086 nan 8.310 nan 0.000 0.470 105 A N 1.142 123.949 122.820 -0.021 0.000 1.877 105 A HA 0.234 4.520 4.320 -0.057 0.000 0.216 105 A C 2.352 179.918 177.584 -0.030 0.000 1.186 105 A CA 2.155 54.178 52.037 -0.024 0.000 0.620 105 A CB -1.721 17.270 19.000 -0.014 0.000 0.822 105 A HN 1.610 nan 8.150 nan 0.000 0.443 106 A N -0.531 122.272 122.820 -0.030 0.000 1.917 106 A HA -0.242 4.044 4.320 -0.057 0.000 0.219 106 A C 2.011 179.561 177.584 -0.057 0.000 1.182 106 A CA 1.962 53.975 52.037 -0.041 0.000 0.633 106 A CB -0.591 18.386 19.000 -0.037 0.000 0.819 106 A HN 0.660 nan 8.150 nan 0.000 0.448 107 E N -0.458 119.710 120.200 -0.053 0.000 2.077 107 E HA -0.187 4.128 4.350 -0.057 0.000 0.193 107 E C 1.830 178.376 176.600 -0.089 0.000 0.989 107 E CA 1.072 57.431 56.400 -0.069 0.000 0.800 107 E CB -0.095 29.579 29.700 -0.043 0.000 0.746 107 E HN 0.571 nan 8.360 nan 0.000 0.452 108 N N 0.579 119.239 118.700 -0.067 0.000 2.120 108 N HA -0.140 4.566 4.740 -0.057 0.000 0.188 108 N C 1.761 177.222 175.510 -0.081 0.000 1.024 108 N CA 0.805 53.808 53.050 -0.079 0.000 0.852 108 N CB -0.086 38.356 38.487 -0.074 0.000 1.003 108 N HN 0.200 nan 8.380 nan 0.000 0.424 109 I N 1.297 121.837 120.570 -0.049 0.000 2.252 109 I HA -0.133 4.003 4.170 -0.057 0.000 0.245 109 I C 2.291 178.358 176.117 -0.083 0.000 1.102 109 I CA 0.568 61.874 61.300 0.009 0.000 1.385 109 I CB -1.427 36.573 38.000 0.001 0.000 1.064 109 I HN -0.007 nan 8.210 nan 0.000 0.414 110 A N 0.415 123.154 122.820 -0.135 0.000 1.930 110 A HA -0.178 4.108 4.320 -0.057 0.000 0.217 110 A C 2.382 179.803 177.584 -0.271 0.000 1.175 110 A CA 1.394 53.317 52.037 -0.189 0.000 0.627 110 A CB -0.454 18.444 19.000 -0.169 0.000 0.815 110 A HN 0.331 nan 8.150 nan 0.000 0.443 111 M N -0.762 118.632 119.600 -0.343 0.000 2.132 111 M HA -0.060 4.386 4.480 -0.057 0.000 0.263 111 M C 2.111 178.263 176.300 -0.246 0.000 1.065 111 M CA 1.242 56.187 55.300 -0.593 0.000 1.122 111 M CB -0.483 31.823 32.600 -0.489 0.000 1.365 111 M HN 0.359 nan 8.290 nan 0.000 0.411 112 L N -0.009 121.163 121.223 -0.087 0.000 2.046 112 L HA -0.221 4.084 4.340 -0.057 0.000 0.208 112 L C 2.454 179.554 176.870 0.382 0.000 1.077 112 L CA 1.354 56.236 54.840 0.071 0.000 0.747 112 L CB -0.561 41.453 42.059 -0.074 0.000 0.896 112 L HN 0.267 nan 8.230 nan 0.000 0.432 113 K N 0.170 120.670 120.400 0.167 0.000 2.057 113 K HA -0.196 4.090 4.320 -0.057 0.000 0.207 113 K C 2.132 178.770 176.600 0.063 0.000 1.049 113 K CA 1.393 57.691 56.287 0.019 0.000 0.931 113 K CB -0.056 32.275 32.500 -0.283 0.000 0.714 113 K HN 0.271 nan 8.250 nan 0.000 0.440 114 K N 0.648 121.055 120.400 0.012 0.000 2.057 114 K HA -0.077 4.209 4.320 -0.057 0.000 0.206 114 K C 2.081 178.806 176.600 0.208 0.000 1.050 114 K CA 1.145 57.486 56.287 0.091 0.000 0.935 114 K CB -0.103 32.427 32.500 0.050 0.000 0.715 114 K HN 0.100 nan 8.250 nan 0.000 0.439 115 I N 0.994 121.724 120.570 0.267 0.000 2.179 115 I HA -0.303 3.833 4.170 -0.057 0.000 0.242 115 I C 2.698 178.959 176.117 0.239 0.000 1.088 115 I CA 1.158 62.610 61.300 0.253 0.000 1.357 115 I CB -0.188 37.995 38.000 0.304 0.000 1.051 115 I HN 0.180 nan 8.210 nan 0.000 0.409 116 Q N 1.428 121.394 119.800 0.276 0.000 2.096 116 Q HA -0.241 4.064 4.340 -0.057 0.000 0.204 116 Q C 1.914 177.947 176.000 0.056 0.000 0.982 116 Q CA 1.868 57.718 55.803 0.079 0.000 0.850 116 Q CB -0.124 28.734 28.738 0.201 0.000 0.901 116 Q HN 0.487 nan 8.270 nan 0.000 0.422 117 E N 0.149 120.399 120.200 0.083 0.000 2.208 117 E HA -0.041 4.275 4.350 -0.057 0.000 0.193 117 E C 0.806 177.439 176.600 0.055 0.000 0.988 117 E CA 0.526 56.956 56.400 0.051 0.000 0.828 117 E CB -0.042 29.681 29.700 0.040 0.000 0.763 117 E HN 0.421 nan 8.360 nan 0.000 0.478 118 S N 0.762 116.512 115.700 0.083 0.000 2.626 118 S HA 0.004 4.439 4.470 -0.057 0.000 0.257 118 S C 0.626 175.272 174.600 0.077 0.000 1.288 118 S CA -0.505 57.745 58.200 0.083 0.000 0.980 118 S CB 0.721 63.980 63.200 0.099 0.000 0.975 118 S HN -0.112 nan 8.310 nan 0.000 0.577 119 D N -0.337 120.110 120.400 0.079 0.000 2.340 119 D HA 0.192 4.798 4.640 -0.057 0.000 0.220 119 D C -0.067 176.290 176.300 0.094 0.000 1.039 119 D CA 0.002 54.037 54.000 0.059 0.000 0.866 119 D CB -0.498 40.325 40.800 0.039 0.000 0.913 119 D HN 0.479 nan 8.370 nan 0.000 0.523 120 F N 2.135 122.066 119.950 -0.032 0.000 2.608 120 F HA -0.008 4.485 4.527 -0.058 0.000 0.380 120 F C 1.460 177.236 175.800 -0.040 0.000 1.083 120 F CA -0.329 57.652 58.000 -0.032 0.000 1.266 120 F CB 0.766 39.742 39.000 -0.041 0.000 1.076 120 F HN -0.191 nan 8.300 nan 0.000 0.574 121 S N 3.065 118.433 115.700 -0.552 0.000 2.559 121 S HA 0.397 4.832 4.470 -0.057 0.000 0.226 121 S C 0.814 174.963 174.600 -0.751 0.000 1.000 121 S CA -0.012 57.883 58.200 -0.507 0.000 0.948 121 S CB -0.394 62.647 63.200 -0.265 0.000 0.870 121 S HN 0.801 nan 8.310 nan 0.000 0.497 122 G N 1.448 109.298 108.800 -1.583 0.000 2.582 122 G HA2 0.655 4.581 3.960 -0.057 0.000 0.232 122 G HA3 0.655 4.581 3.960 -0.057 0.000 0.232 122 G C -0.490 174.004 174.900 -0.677 0.000 1.458 122 G CA -0.996 43.500 45.100 -1.007 0.000 1.062 122 G HN 0.406 nan 8.290 nan 0.000 0.566 123 I N -0.069 120.359 120.570 -0.236 0.000 2.441 123 I HA 0.323 4.458 4.170 -0.057 0.000 0.295 123 I C -0.245 176.078 176.117 0.343 0.000 0.994 123 I CA -0.402 60.866 61.300 -0.053 0.000 1.144 123 I CB 2.343 40.016 38.000 -0.544 0.000 1.314 123 I HN 0.205 nan 8.210 nan 0.000 0.445 124 T N 4.550 119.350 114.554 0.409 0.000 2.859 124 T HA 0.307 4.623 4.350 -0.057 0.000 0.281 124 T C -0.517 174.363 174.700 0.300 0.000 1.005 124 T CA -0.569 61.775 62.100 0.407 0.000 1.025 124 T CB 1.433 70.498 68.868 0.328 0.000 0.977 124 T HN 0.532 nan 8.240 nan 0.000 0.458 125 E N 2.347 122.732 120.200 0.308 0.000 2.185 125 E HA 0.417 4.732 4.350 -0.057 0.000 0.261 125 E C -1.332 175.323 176.600 0.092 0.000 0.879 125 E CA -0.834 55.695 56.400 0.216 0.000 0.756 125 E CB 0.840 30.758 29.700 0.363 0.000 1.152 125 E HN 0.314 nan 8.360 nan 0.000 0.416 126 L N 5.485 126.691 121.223 -0.029 0.000 2.261 126 L HA 0.353 4.659 4.340 -0.057 0.000 0.289 126 L C -0.773 176.080 176.870 -0.029 0.000 1.059 126 L CA -0.323 54.480 54.840 -0.062 0.000 0.816 126 L CB 0.671 42.632 42.059 -0.163 0.000 1.191 126 L HN 0.424 nan 8.230 nan 0.000 0.431 127 N N 5.421 124.119 118.700 -0.003 0.000 2.415 127 N HA 0.168 4.874 4.740 -0.057 0.000 0.246 127 N C -0.177 175.322 175.510 -0.018 0.000 1.078 127 N CA -0.043 53.009 53.050 0.003 0.000 0.942 127 N CB 0.449 38.945 38.487 0.016 0.000 1.140 127 N HN 0.770 nan 8.380 nan 0.000 0.501 128 L N 2.147 123.354 121.223 -0.025 0.000 2.791 128 L HA 0.194 4.499 4.340 -0.057 0.000 0.239 128 L C 0.448 177.275 176.870 -0.072 0.000 1.203 128 L CA -0.054 54.764 54.840 -0.038 0.000 1.002 128 L CB -0.203 41.845 42.059 -0.019 0.000 1.295 128 L HN 0.573 nan 8.230 nan 0.000 0.504 129 S N -2.981 112.676 115.700 -0.072 0.000 3.088 129 S HA 0.026 4.462 4.470 -0.057 0.000 0.249 129 S C 0.081 174.636 174.600 -0.075 0.000 0.877 129 S CA -0.603 57.524 58.200 -0.122 0.000 1.184 129 S CB -0.565 62.556 63.200 -0.132 0.000 1.170 129 S HN 0.267 nan 8.310 nan 0.000 0.603 130 C N 5.223 124.500 119.300 -0.039 0.000 2.633 130 C HA 0.453 4.879 4.460 -0.057 0.000 0.415 130 C C -1.416 173.567 174.990 -0.011 0.000 1.393 130 C CA -0.813 58.197 59.018 -0.013 0.000 1.700 130 C CB 0.400 28.139 27.740 -0.002 0.000 2.541 130 C HN 0.505 nan 8.230 nan 0.000 0.603 131 P HA 0.191 nan 4.420 nan 0.000 0.280 131 P C -0.012 177.312 177.300 0.040 0.000 1.431 131 P CA 0.452 63.568 63.100 0.027 0.000 1.058 131 P CB 0.157 31.885 31.700 0.048 0.000 1.521 132 N N -0.526 118.193 118.700 0.033 0.000 2.170 132 N HA 0.106 4.812 4.740 -0.057 0.000 0.222 132 N C -0.191 175.336 175.510 0.029 0.000 1.218 132 N CA 0.044 53.117 53.050 0.039 0.000 0.889 132 N CB 1.431 39.945 38.487 0.045 0.000 1.083 132 N HN -0.037 nan 8.380 nan 0.000 0.520 133 V N 3.328 123.254 119.914 0.019 0.000 2.406 133 V HA 0.272 4.358 4.120 -0.057 0.000 0.272 133 V C -2.097 174.001 176.094 0.008 0.000 1.043 133 V CA -1.572 60.737 62.300 0.014 0.000 0.915 133 V CB 1.297 33.127 31.823 0.010 0.000 0.988 133 V HN -0.080 nan 8.190 nan 0.000 0.466 134 P HA 0.177 nan 4.420 nan 0.000 0.262 134 P C 0.901 178.196 177.300 -0.008 0.000 1.199 134 P CA 1.176 64.273 63.100 -0.004 0.000 0.763 134 P CB 0.417 32.115 31.700 -0.003 0.000 0.790 135 G N 2.053 110.844 108.800 -0.015 0.000 2.143 135 G HA2 -0.210 3.716 3.960 -0.057 0.000 0.249 135 G HA3 -0.210 3.716 3.960 -0.057 0.000 0.249 135 G C -0.030 174.865 174.900 -0.009 0.000 0.981 135 G CA -0.246 44.845 45.100 -0.015 0.000 0.665 135 G HN 0.495 nan 8.290 nan 0.000 0.528 136 K N 1.101 121.498 120.400 -0.005 0.000 2.575 136 K HA 0.407 4.693 4.320 -0.057 0.000 0.236 136 K C -2.384 174.215 176.600 -0.001 0.000 0.976 136 K CA -1.600 54.684 56.287 -0.004 0.000 0.985 136 K CB 2.251 34.749 32.500 -0.003 0.000 1.198 136 K HN 0.181 nan 8.250 nan 0.000 0.464 137 P HA 0.106 nan 4.420 nan 0.000 0.270 137 P C -0.584 176.713 177.300 -0.004 0.000 1.223 137 P CA -0.441 62.668 63.100 0.014 0.000 0.785 137 P CB 0.542 32.256 31.700 0.025 0.000 0.923 138 Q N 0.758 120.548 119.800 -0.016 0.000 2.244 138 Q HA 0.017 4.322 4.340 -0.057 0.000 0.278 138 Q C 0.989 176.928 176.000 -0.102 0.000 1.093 138 Q CA 0.034 55.765 55.803 -0.120 0.000 0.916 138 Q CB -0.042 28.491 28.738 -0.341 0.000 1.159 138 Q HN 0.333 nan 8.270 nan 0.000 0.384 139 L N 3.099 124.279 121.223 -0.072 0.000 2.131 139 L HA -0.107 4.198 4.340 -0.057 0.000 0.210 139 L C 1.509 178.373 176.870 -0.011 0.000 1.092 139 L CA 2.038 56.859 54.840 -0.031 0.000 0.759 139 L CB -0.355 41.693 42.059 -0.019 0.000 0.903 139 L HN 0.763 nan 8.230 nan 0.000 0.435 140 A N -2.251 120.545 122.820 -0.040 0.000 2.252 140 A HA -0.040 4.246 4.320 -0.057 0.000 0.207 140 A C 0.977 178.671 177.584 0.184 0.000 1.194 140 A CA 0.252 52.342 52.037 0.088 0.000 0.809 140 A CB -0.781 18.279 19.000 0.100 0.000 0.814 140 A HN 0.520 nan 8.150 nan 0.000 0.482 141 Y N -0.634 119.668 120.300 0.004 0.000 2.457 141 Y HA 0.185 4.696 4.550 -0.065 0.000 0.263 141 Y C 0.337 175.953 175.900 -0.473 0.000 1.164 141 Y CA -1.038 56.948 58.100 -0.191 0.000 1.274 141 Y CB 0.291 38.681 38.460 -0.118 0.000 1.097 141 Y HN 0.290 nan 8.280 nan 0.000 0.523 142 D N -0.195 120.114 120.400 -0.152 0.000 2.477 142 D HA 0.112 4.718 4.640 -0.057 0.000 0.239 142 D C 0.567 176.833 176.300 -0.057 0.000 1.102 142 D CA -0.335 53.556 54.000 -0.181 0.000 0.901 142 D CB -0.049 40.719 40.800 -0.054 0.000 1.026 142 D HN -0.087 nan 8.370 nan 0.000 0.515 143 F N 1.538 121.523 119.950 0.058 0.000 2.126 143 F HA -0.103 4.444 4.527 0.033 0.000 0.299 143 F C 2.340 178.174 175.800 0.057 0.000 1.096 143 F CA 0.908 58.939 58.000 0.051 0.000 1.255 143 F CB -0.594 38.417 39.000 0.018 0.000 0.997 143 F HN 0.440 nan 8.300 nan 0.000 0.479 144 E N 0.354 120.674 120.200 0.200 0.000 2.047 144 E HA -0.173 4.143 4.350 -0.057 0.000 0.191 144 E C 2.365 179.031 176.600 0.110 0.000 0.987 144 E CA 1.082 57.564 56.400 0.137 0.000 0.799 144 E CB -0.210 29.546 29.700 0.093 0.000 0.752 144 E HN 0.271 nan 8.360 nan 0.000 0.449 145 A N 0.319 123.188 122.820 0.081 0.000 1.933 145 A HA -0.154 4.132 4.320 -0.057 0.000 0.218 145 A C 2.376 180.004 177.584 0.073 0.000 1.175 145 A CA 1.962 54.035 52.037 0.060 0.000 0.628 145 A CB -0.917 18.103 19.000 0.032 0.000 0.814 145 A HN 0.344 nan 8.150 nan 0.000 0.444 146 T N -0.561 114.056 114.554 0.105 0.000 2.708 146 T HA -0.161 4.155 4.350 -0.057 0.000 0.266 146 T C 1.883 176.655 174.700 0.121 0.000 1.037 146 T CA 1.634 63.801 62.100 0.112 0.000 1.146 146 T CB -0.207 68.768 68.868 0.179 0.000 0.865 146 T HN 0.731 nan 8.240 nan 0.000 0.435 147 E N 0.951 121.255 120.200 0.172 0.000 2.077 147 E HA -0.172 4.144 4.350 -0.057 0.000 0.193 147 E C 2.259 178.970 176.600 0.184 0.000 0.989 147 E CA 1.136 57.671 56.400 0.225 0.000 0.800 147 E CB -0.068 29.761 29.700 0.214 0.000 0.746 147 E HN 0.389 nan 8.360 nan 0.000 0.452 148 K N 0.275 120.751 120.400 0.127 0.000 2.032 148 K HA -0.213 4.073 4.320 -0.057 0.000 0.209 148 K C 2.293 178.929 176.600 0.059 0.000 1.048 148 K CA 1.447 57.791 56.287 0.095 0.000 0.927 148 K CB -0.227 32.316 32.500 0.071 0.000 0.712 148 K HN 0.178 nan 8.250 nan 0.000 0.441 149 L N 1.477 122.716 121.223 0.028 0.000 1.994 149 L HA -0.131 4.174 4.340 -0.057 0.000 0.208 149 L C 2.002 178.816 176.870 -0.094 0.000 1.071 149 L CA 1.568 56.394 54.840 -0.024 0.000 0.745 149 L CB -0.420 41.615 42.059 -0.039 0.000 0.892 149 L HN 0.237 nan 8.230 nan 0.000 0.431 150 L N -0.688 120.452 121.223 -0.140 0.000 2.131 150 L HA -0.218 4.088 4.340 -0.057 0.000 0.210 150 L C 2.606 179.241 176.870 -0.392 0.000 1.092 150 L CA 1.308 55.921 54.840 -0.379 0.000 0.759 150 L CB -0.609 41.118 42.059 -0.555 0.000 0.903 150 L HN 0.297 nan 8.230 nan 0.000 0.435 151 K N -0.049 120.324 120.400 -0.046 0.000 2.057 151 K HA -0.236 4.050 4.320 -0.057 0.000 0.207 151 K C 2.043 178.705 176.600 0.102 0.000 1.049 151 K CA 1.509 57.918 56.287 0.203 0.000 0.931 151 K CB -0.084 32.584 32.500 0.281 0.000 0.714 151 K HN 0.312 nan 8.250 nan 0.000 0.440 152 E N 0.821 121.046 120.200 0.043 0.000 2.072 152 E HA -0.157 4.158 4.350 -0.057 0.000 0.191 152 E C 1.920 178.519 176.600 -0.002 0.000 0.985 152 E CA 0.881 57.324 56.400 0.071 0.000 0.801 152 E CB 0.185 29.936 29.700 0.085 0.000 0.750 152 E HN 0.002 nan 8.360 nan 0.000 0.452 153 V N 0.474 120.244 119.914 -0.240 0.000 2.332 153 V HA -0.237 3.849 4.120 -0.057 0.000 0.248 153 V C 1.825 177.373 176.094 -0.909 0.000 1.055 153 V CA 1.664 63.550 62.300 -0.690 0.000 1.038 153 V CB -0.531 30.791 31.823 -0.835 0.000 0.651 153 V HN 0.303 nan 8.190 nan 0.000 0.450 154 F N 0.866 120.616 119.950 -0.332 0.000 2.811 154 F HA -0.021 4.471 4.527 -0.059 0.000 0.301 154 F C 2.432 178.183 175.800 -0.081 0.000 1.151 154 F CA 1.067 58.952 58.000 -0.192 0.000 1.412 154 F CB -1.003 37.951 39.000 -0.077 0.000 1.113 154 F HN 0.291 nan 8.300 nan 0.000 0.579 155 T N -2.559 112.035 114.554 0.067 0.000 2.995 155 T HA -0.170 4.146 4.350 -0.057 0.000 0.269 155 T C 1.407 176.222 174.700 0.191 0.000 1.091 155 T CA 1.413 63.606 62.100 0.155 0.000 1.128 155 T CB -0.670 68.319 68.868 0.202 0.000 0.891 155 T HN 0.405 nan 8.240 nan 0.000 0.492 156 F N -1.781 118.211 119.950 0.071 0.000 2.815 156 F HA 0.558 5.052 4.527 -0.056 0.000 0.328 156 F C 0.132 175.973 175.800 0.067 0.000 0.982 156 F CA -1.799 56.236 58.000 0.059 0.000 1.154 156 F CB 0.128 39.153 39.000 0.042 0.000 0.980 156 F HN 0.020 nan 8.300 nan 0.000 0.603 157 F N 3.767 123.280 119.950 -0.729 0.000 2.413 157 F HA 0.376 4.869 4.527 -0.057 0.000 0.359 157 F C 1.420 177.109 175.800 -0.185 0.000 1.122 157 F CA -0.146 57.566 58.000 -0.479 0.000 1.160 157 F CB 1.207 39.723 39.000 -0.807 0.000 1.146 157 F HN 0.194 nan 8.300 nan 0.000 0.514 158 T N 1.251 115.576 114.554 -0.381 0.000 3.040 158 T HA 0.248 4.564 4.350 -0.057 0.000 0.250 158 T C 0.686 175.223 174.700 -0.272 0.000 1.058 158 T CA -0.166 61.816 62.100 -0.197 0.000 0.988 158 T CB -0.127 68.663 68.868 -0.131 0.000 0.993 158 T HN 0.381 nan 8.240 nan 0.000 0.519 159 K N 1.988 122.006 120.400 -0.637 0.000 2.102 159 K HA 0.405 4.690 4.320 -0.057 0.000 0.244 159 K C -2.807 173.763 176.600 -0.050 0.000 1.021 159 K CA -2.231 53.821 56.287 -0.392 0.000 0.913 159 K CB 0.029 32.196 32.500 -0.555 0.000 1.062 159 K HN 0.023 nan 8.250 nan 0.000 0.485 160 P HA 0.000 nan 4.420 nan 0.000 0.262 160 P C -1.214 176.235 177.300 0.248 0.000 1.199 160 P CA 0.065 63.228 63.100 0.105 0.000 0.763 160 P CB 0.357 32.071 31.700 0.024 0.000 0.790 161 L N 4.006 125.363 121.223 0.224 0.000 2.410 161 L HA 0.801 5.107 4.340 -0.057 0.000 0.270 161 L C -0.107 176.687 176.870 -0.128 0.000 0.983 161 L CA -0.205 54.709 54.840 0.124 0.000 0.822 161 L CB 1.913 44.030 42.059 0.097 0.000 1.285 161 L HN 0.474 nan 8.230 nan 0.000 0.409 162 G N 2.898 111.419 108.800 -0.465 0.000 2.511 162 G HA2 0.666 4.592 3.960 -0.057 0.000 0.318 162 G HA3 0.666 4.592 3.960 -0.057 0.000 0.318 162 G C -1.400 173.172 174.900 -0.547 0.000 1.210 162 G CA -0.380 43.991 45.100 -1.214 0.000 0.969 162 G HN 0.904 nan 8.290 nan 0.000 0.484 163 V N -1.568 118.121 119.914 -0.376 0.000 2.540 163 V HA 0.766 4.851 4.120 -0.057 0.000 0.302 163 V C -0.518 175.559 176.094 -0.029 0.000 1.035 163 V CA -1.481 60.734 62.300 -0.140 0.000 0.873 163 V CB 1.492 33.265 31.823 -0.083 0.000 0.992 163 V HN 0.674 nan 8.190 nan 0.000 0.428 164 K N 4.682 125.096 120.400 0.024 0.000 2.248 164 K HA 0.684 4.969 4.320 -0.057 0.000 0.281 164 K C -1.092 175.533 176.600 0.041 0.000 1.054 164 K CA -0.264 56.067 56.287 0.074 0.000 0.903 164 K CB 0.743 33.291 32.500 0.079 0.000 1.077 164 K HN 0.882 nan 8.250 nan 0.000 0.474 165 L N 6.787 128.049 121.223 0.064 0.000 2.334 165 L HA 0.611 4.917 4.340 -0.057 0.000 0.273 165 L C -2.006 174.844 176.870 -0.032 0.000 1.013 165 L CA -2.531 52.340 54.840 0.052 0.000 0.816 165 L CB 2.011 44.181 42.059 0.185 0.000 1.278 165 L HN 0.672 nan 8.230 nan 0.000 0.431 166 P HA 0.168 nan 4.420 nan 0.000 0.274 166 P C -2.715 174.366 177.300 -0.366 0.000 1.246 166 P CA -1.596 61.314 63.100 -0.315 0.000 0.795 166 P CB -0.141 31.131 31.700 -0.713 0.000 1.006 167 P HA 0.106 nan 4.420 nan 0.000 0.271 167 P C -1.076 175.878 177.300 -0.576 0.000 1.216 167 P CA 0.558 63.489 63.100 -0.281 0.000 0.771 167 P CB 0.136 31.748 31.700 -0.146 0.000 0.864 168 Y N 1.146 121.221 120.300 -0.374 0.000 2.487 168 Y HA 0.423 4.960 4.550 -0.021 0.000 0.337 168 Y C 0.915 176.333 175.900 -0.803 0.000 1.076 168 Y CA -0.491 57.316 58.100 -0.488 0.000 1.115 168 Y CB 1.352 39.307 38.460 -0.841 0.000 1.235 168 Y HN 0.245 nan 8.280 nan 0.000 0.468 169 F N -0.894 119.138 119.950 0.137 0.000 2.856 169 F HA 0.197 4.688 4.527 -0.060 0.000 0.338 169 F C -0.094 175.739 175.800 0.055 0.000 1.100 169 F CA -0.232 57.843 58.000 0.124 0.000 1.150 169 F CB 0.980 40.028 39.000 0.080 0.000 1.101 169 F HN 0.375 nan 8.300 nan 0.000 0.548 170 D N 0.920 121.352 120.400 0.053 0.000 2.757 170 D HA 0.288 4.893 4.640 -0.057 0.000 0.249 170 D C 0.788 177.046 176.300 -0.069 0.000 1.168 170 D CA -0.178 53.755 54.000 -0.112 0.000 0.870 170 D CB 2.005 42.487 40.800 -0.530 0.000 1.411 170 D HN 0.058 nan 8.370 nan 0.000 0.525 171 L N 2.726 123.989 121.223 0.066 0.000 2.201 171 L HA -0.095 4.211 4.340 -0.057 0.000 0.212 171 L C 2.235 179.153 176.870 0.079 0.000 1.105 171 L CA 0.572 55.527 54.840 0.191 0.000 0.775 171 L CB -0.025 42.094 42.059 0.099 0.000 0.913 171 L HN 0.357 nan 8.230 nan 0.000 0.440 172 V N -0.846 119.050 119.914 -0.031 0.000 2.626 172 V HA -0.259 3.827 4.120 -0.057 0.000 0.252 172 V C 2.195 178.282 176.094 -0.011 0.000 1.067 172 V CA 1.506 63.792 62.300 -0.023 0.000 1.081 172 V CB -0.807 31.006 31.823 -0.016 0.000 0.686 172 V HN 0.520 nan 8.190 nan 0.000 0.468 173 H N -1.292 117.684 119.070 -0.155 0.000 2.389 173 H HA -0.116 4.385 4.556 -0.090 0.000 0.299 173 H C 2.268 177.233 175.328 -0.604 0.000 1.081 173 H CA 1.552 57.377 56.048 -0.372 0.000 1.345 173 H CB -0.089 29.545 29.762 -0.212 0.000 1.393 173 H HN 0.391 nan 8.280 nan 0.000 0.520 174 F N 1.390 121.185 119.950 -0.257 0.000 2.134 174 F HA -0.202 4.287 4.527 -0.063 0.000 0.299 174 F C 2.165 177.812 175.800 -0.255 0.000 1.097 174 F CA 1.092 58.837 58.000 -0.426 0.000 1.264 174 F CB -0.328 38.382 39.000 -0.483 0.000 1.001 174 F HN 0.125 nan 8.300 nan 0.000 0.479 175 D N 0.410 120.806 120.400 -0.006 0.000 2.104 175 D HA -0.180 4.426 4.640 -0.057 0.000 0.194 175 D C 2.497 178.744 176.300 -0.089 0.000 0.994 175 D CA 1.426 55.407 54.000 -0.031 0.000 0.830 175 D CB -0.546 40.238 40.800 -0.028 0.000 0.959 175 D HN 0.244 nan 8.370 nan 0.000 0.452 176 I N 0.482 120.930 120.570 -0.204 0.000 2.179 176 I HA -0.253 3.882 4.170 -0.057 0.000 0.242 176 I C 2.447 178.371 176.117 -0.321 0.000 1.088 176 I CA 0.819 61.926 61.300 -0.321 0.000 1.357 176 I CB -0.137 37.502 38.000 -0.601 0.000 1.051 176 I HN -0.012 nan 8.210 nan 0.000 0.409 177 M N 0.149 119.534 119.600 -0.358 0.000 2.175 177 M HA -0.109 4.337 4.480 -0.057 0.000 0.264 177 M C 2.566 178.926 176.300 0.100 0.000 1.063 177 M CA 1.720 56.946 55.300 -0.123 0.000 1.119 177 M CB -1.209 31.370 32.600 -0.034 0.000 1.377 177 M HN 0.292 nan 8.290 nan 0.000 0.415 178 A N -0.283 122.647 122.820 0.184 0.000 1.930 178 A HA -0.187 4.099 4.320 -0.057 0.000 0.217 178 A C 2.119 179.735 177.584 0.053 0.000 1.175 178 A CA 1.821 53.975 52.037 0.196 0.000 0.627 178 A CB -0.709 18.427 19.000 0.226 0.000 0.815 178 A HN 0.573 nan 8.150 nan 0.000 0.443 179 E N -0.136 120.063 120.200 -0.002 0.000 2.077 179 E HA -0.168 4.148 4.350 -0.057 0.000 0.193 179 E C 1.845 178.407 176.600 -0.063 0.000 0.989 179 E CA 1.232 57.606 56.400 -0.044 0.000 0.800 179 E CB -0.214 29.451 29.700 -0.057 0.000 0.746 179 E HN 0.674 nan 8.360 nan 0.000 0.452 180 I N 0.720 121.272 120.570 -0.030 0.000 2.142 180 I HA -0.304 3.832 4.170 -0.057 0.000 0.240 180 I C 2.369 178.508 176.117 0.037 0.000 1.078 180 I CA 1.030 62.340 61.300 0.016 0.000 1.343 180 I CB -0.189 37.872 38.000 0.101 0.000 1.046 180 I HN 0.205 nan 8.210 nan 0.000 0.405 181 L N 0.185 121.465 121.223 0.095 0.000 2.109 181 L HA -0.144 4.162 4.340 -0.057 0.000 0.207 181 L C 2.051 178.942 176.870 0.035 0.000 1.086 181 L CA 0.878 55.819 54.840 0.168 0.000 0.760 181 L CB -0.710 41.401 42.059 0.086 0.000 0.910 181 L HN 0.286 nan 8.230 nan 0.000 0.437 182 N N 0.627 119.299 118.700 -0.047 0.000 2.443 182 N HA -0.194 4.512 4.740 -0.057 0.000 0.184 182 N C 1.770 177.157 175.510 -0.205 0.000 1.037 182 N CA 0.900 53.895 53.050 -0.092 0.000 0.896 182 N CB -0.110 38.336 38.487 -0.067 0.000 0.959 182 N HN 0.590 nan 8.380 nan 0.000 0.442 183 Q N -0.960 118.608 119.800 -0.388 0.000 2.472 183 Q HA 0.015 4.320 4.340 -0.057 0.000 0.208 183 Q C -0.468 175.130 176.000 -0.669 0.000 0.958 183 Q CA 0.504 55.970 55.803 -0.561 0.000 0.932 183 Q CB 0.023 28.327 28.738 -0.724 0.000 1.007 183 Q HN 0.060 nan 8.270 nan 0.000 0.508 184 F N 1.512 121.310 119.950 -0.254 0.000 2.523 184 F HA 0.420 4.912 4.527 -0.059 0.000 0.329 184 F C -2.101 173.385 175.800 -0.523 0.000 1.061 184 F CA -3.289 54.395 58.000 -0.526 0.000 0.967 184 F CB 1.203 39.762 39.000 -0.735 0.000 1.218 184 F HN -0.145 nan 8.300 nan 0.000 0.480 185 P HA 0.150 nan 4.420 nan 0.000 0.220 185 P C -0.377 176.786 177.300 -0.229 0.000 1.778 185 P CA 0.319 63.251 63.100 -0.281 0.000 0.912 185 P CB -0.158 31.436 31.700 -0.176 0.000 1.861 186 L N 0.193 121.307 121.223 -0.182 0.000 2.439 186 L HA 0.094 4.400 4.340 -0.057 0.000 0.269 186 L C 1.857 178.745 176.870 0.031 0.000 1.179 186 L CA 0.209 55.064 54.840 0.025 0.000 0.828 186 L CB 0.430 42.513 42.059 0.040 0.000 1.106 186 L HN 0.027 nan 8.230 nan 0.000 0.467 187 T N 1.300 115.890 114.554 0.059 0.000 2.894 187 T HA 0.018 4.334 4.350 -0.057 0.000 0.258 187 T C -0.563 174.221 174.700 0.140 0.000 1.043 187 T CA 1.064 63.200 62.100 0.060 0.000 1.141 187 T CB 0.017 68.951 68.868 0.111 0.000 0.873 187 T HN 0.604 nan 8.240 nan 0.000 0.449 188 Y N -0.888 119.456 120.300 0.074 0.000 2.677 188 Y HA 0.624 5.141 4.550 -0.056 0.000 0.334 188 Y C -1.413 174.565 175.900 0.130 0.000 1.196 188 Y CA -2.325 55.858 58.100 0.139 0.000 1.059 188 Y CB 1.067 39.728 38.460 0.335 0.000 1.315 188 Y HN -0.083 nan 8.280 nan 0.000 0.455 189 V N 0.779 120.880 119.914 0.312 0.000 2.680 189 V HA 0.671 4.757 4.120 -0.057 0.000 0.309 189 V C -1.407 174.907 176.094 0.367 0.000 1.052 189 V CA -0.674 61.714 62.300 0.147 0.000 0.908 189 V CB 1.867 33.614 31.823 -0.126 0.000 1.001 189 V HN 0.957 nan 8.190 nan 0.000 0.431 190 N N 2.800 121.686 118.700 0.310 0.000 2.518 190 N HA 0.420 5.126 4.740 -0.057 0.000 0.254 190 N C -1.061 174.572 175.510 0.204 0.000 0.979 190 N CA -0.115 53.117 53.050 0.303 0.000 0.930 190 N CB 1.797 40.495 38.487 0.353 0.000 1.152 190 N HN 0.779 nan 8.380 nan 0.000 0.505 191 S N 2.530 118.363 115.700 0.221 0.000 2.528 191 S HA 0.477 4.913 4.470 -0.057 0.000 0.303 191 S C -0.503 174.233 174.600 0.227 0.000 1.123 191 S CA -0.598 57.758 58.200 0.260 0.000 1.138 191 S CB 0.091 63.535 63.200 0.406 0.000 0.984 191 S HN 0.445 nan 8.310 nan 0.000 0.474 192 V N 1.592 121.613 119.914 0.178 0.000 2.888 192 V HA 0.632 4.718 4.120 -0.057 0.000 0.309 192 V C -0.210 175.945 176.094 0.102 0.000 1.114 192 V CA -1.197 61.191 62.300 0.146 0.000 0.940 192 V CB 1.786 33.688 31.823 0.132 0.000 1.021 192 V HN 0.547 nan 8.190 nan 0.000 0.426 193 N N 1.941 120.683 118.700 0.069 0.000 2.326 193 N HA 0.196 4.902 4.740 -0.057 0.000 0.239 193 N C 0.560 176.111 175.510 0.068 0.000 1.301 193 N CA 0.651 53.732 53.050 0.052 0.000 0.909 193 N CB 1.370 39.865 38.487 0.013 0.000 1.156 193 N HN 1.169 nan 8.380 nan 0.000 0.462 194 S N 0.460 116.201 115.700 0.067 0.000 2.566 194 S HA 0.127 4.563 4.470 -0.057 0.000 0.280 194 S C 0.826 175.486 174.600 0.099 0.000 1.343 194 S CA -0.525 57.725 58.200 0.083 0.000 1.036 194 S CB 0.147 63.388 63.200 0.068 0.000 0.866 194 S HN 0.415 nan 8.310 nan 0.000 0.526 195 I N 2.421 123.063 120.570 0.121 0.000 2.587 195 I HA 0.160 4.296 4.170 -0.057 0.000 0.284 195 I C 1.396 177.584 176.117 0.118 0.000 1.134 195 I CA 0.013 61.410 61.300 0.161 0.000 1.410 195 I CB -0.232 37.869 38.000 0.168 0.000 1.392 195 I HN 0.897 nan 8.210 nan 0.000 0.545 196 G N 5.127 114.018 108.800 0.152 0.000 2.441 196 G HA2 0.019 3.945 3.960 -0.057 0.000 0.243 196 G HA3 0.019 3.945 3.960 -0.057 0.000 0.243 196 G C 0.458 175.427 174.900 0.115 0.000 1.281 196 G CA -0.236 44.941 45.100 0.130 0.000 0.854 196 G HN 0.872 nan 8.290 nan 0.000 0.560 197 N N -0.193 118.582 118.700 0.125 0.000 2.738 197 N HA -0.140 4.566 4.740 -0.057 0.000 0.249 197 N C 0.834 176.424 175.510 0.134 0.000 1.047 197 N CA 1.075 54.254 53.050 0.215 0.000 0.707 197 N CB -1.056 37.581 38.487 0.250 0.000 0.937 197 N HN 0.942 nan 8.380 nan 0.000 0.545 198 G N -0.286 108.511 108.800 -0.005 0.000 2.562 198 G HA2 0.571 4.497 3.960 -0.057 0.000 0.275 198 G HA3 0.571 4.497 3.960 -0.057 0.000 0.275 198 G C -0.216 174.519 174.900 -0.276 0.000 1.196 198 G CA -0.369 44.648 45.100 -0.139 0.000 0.908 198 G HN 0.213 nan 8.290 nan 0.000 0.524 199 L N -0.358 120.673 121.223 -0.320 0.000 2.431 199 L HA 0.816 5.121 4.340 -0.057 0.000 0.266 199 L C -1.675 175.091 176.870 -0.172 0.000 0.978 199 L CA -1.116 53.490 54.840 -0.390 0.000 0.822 199 L CB 2.000 43.675 42.059 -0.639 0.000 1.310 199 L HN 0.463 nan 8.230 nan 0.000 0.409 200 F N 5.063 124.874 119.950 -0.231 0.000 2.556 200 F HA 0.762 5.254 4.527 -0.058 0.000 0.314 200 F C -1.164 174.567 175.800 -0.115 0.000 1.106 200 F CA -0.553 57.355 58.000 -0.154 0.000 0.911 200 F CB 1.505 40.432 39.000 -0.121 0.000 1.190 200 F HN 0.356 nan 8.300 nan 0.000 0.448 201 I N 4.286 124.395 120.570 -0.767 0.000 2.545 201 I HA 0.242 4.378 4.170 -0.057 0.000 0.292 201 I C -1.258 174.625 176.117 -0.391 0.000 1.040 201 I CA -0.903 60.171 61.300 -0.377 0.000 1.068 201 I CB 1.901 39.715 38.000 -0.309 0.000 1.251 201 I HN 0.455 nan 8.210 nan 0.000 0.424 202 D N 8.381 128.729 120.400 -0.087 0.000 2.380 202 D HA 0.208 4.814 4.640 -0.057 0.000 0.230 202 D C -1.696 174.571 176.300 -0.056 0.000 1.154 202 D CA -2.276 51.716 54.000 -0.014 0.000 0.859 202 D CB 1.623 42.458 40.800 0.059 0.000 1.045 202 D HN 0.192 nan 8.370 nan 0.000 0.495 203 P HA -0.113 nan 4.420 nan 0.000 0.219 203 P C 1.087 178.366 177.300 -0.035 0.000 1.150 203 P CA 0.684 63.742 63.100 -0.069 0.000 0.814 203 P CB 0.679 32.332 31.700 -0.077 0.000 0.787 204 E N 1.100 121.290 120.200 -0.017 0.000 2.031 204 E HA -0.111 4.205 4.350 -0.057 0.000 0.193 204 E C 2.071 178.668 176.600 -0.005 0.000 0.994 204 E CA 1.663 58.059 56.400 -0.007 0.000 0.800 204 E CB -1.145 28.557 29.700 0.004 0.000 0.752 204 E HN 0.121 nan 8.360 nan 0.000 0.447 205 A N 0.171 122.991 122.820 -0.000 0.000 2.167 205 A HA -0.016 4.270 4.320 -0.057 0.000 0.214 205 A C 0.184 177.765 177.584 -0.005 0.000 1.151 205 A CA 0.883 52.921 52.037 0.002 0.000 0.735 205 A CB -0.464 18.543 19.000 0.011 0.000 0.802 205 A HN 0.389 nan 8.150 nan 0.000 0.467 206 E N -0.078 120.112 120.200 -0.017 0.000 2.360 206 E HA -0.185 4.131 4.350 -0.057 0.000 0.238 206 E C 0.043 176.631 176.600 -0.020 0.000 1.186 206 E CA 0.519 56.904 56.400 -0.025 0.000 0.719 206 E CB -2.194 27.494 29.700 -0.019 0.000 1.236 206 E HN 0.811 nan 8.360 nan 0.000 0.386 207 S N -1.663 114.026 115.700 -0.018 0.000 2.638 207 S HA 0.698 5.134 4.470 -0.057 0.000 0.274 207 S C 0.138 174.736 174.600 -0.004 0.000 1.157 207 S CA -0.551 57.645 58.200 -0.006 0.000 0.826 207 S CB 1.865 65.070 63.200 0.008 0.000 1.139 207 S HN 0.600 nan 8.310 nan 0.000 0.474 208 V N 0.509 120.426 119.914 0.006 0.000 3.441 208 V HA 0.655 4.740 4.120 -0.057 0.000 0.300 208 V C 1.288 177.412 176.094 0.051 0.000 1.091 208 V CA 0.398 62.710 62.300 0.019 0.000 1.099 208 V CB 0.773 32.608 31.823 0.019 0.000 1.138 208 V HN 1.666 nan 8.190 nan 0.000 0.471 209 V N -0.439 119.519 119.914 0.074 0.000 3.502 209 V HA 0.462 4.548 4.120 -0.057 0.000 0.288 209 V C 0.547 176.660 176.094 0.032 0.000 1.461 209 V CA 0.597 62.940 62.300 0.072 0.000 1.029 209 V CB -0.722 31.171 31.823 0.116 0.000 0.843 209 V HN 0.924 nan 8.190 nan 0.000 0.438 210 I N -2.654 117.934 120.570 0.031 0.000 2.740 210 I HA 0.727 4.862 4.170 -0.057 0.000 0.303 210 I C 1.016 177.159 176.117 0.043 0.000 1.044 210 I CA -0.960 60.356 61.300 0.027 0.000 1.064 210 I CB 2.259 40.267 38.000 0.013 0.000 1.249 210 I HN -0.061 nan 8.210 nan 0.000 0.433 211 K N 3.233 123.658 120.400 0.042 0.000 2.062 211 K HA 0.265 4.550 4.320 -0.057 0.000 0.205 211 K C -1.795 174.835 176.600 0.050 0.000 1.051 211 K CA 0.878 57.191 56.287 0.043 0.000 0.941 211 K CB -1.242 31.280 32.500 0.036 0.000 0.719 211 K HN 0.553 nan 8.250 nan 0.000 0.440 212 P HA 0.102 nan 4.420 nan 0.000 0.271 212 P C -1.059 176.285 177.300 0.073 0.000 1.218 212 P CA 0.271 63.402 63.100 0.052 0.000 0.780 212 P CB 0.648 32.377 31.700 0.049 0.000 0.901 213 K N 1.290 121.723 120.400 0.055 0.000 3.069 213 K HA -0.234 4.052 4.320 -0.057 0.000 0.267 213 K C -0.293 176.380 176.600 0.121 0.000 1.082 213 K CA 0.746 57.064 56.287 0.051 0.000 0.782 213 K CB -1.699 30.841 32.500 0.066 0.000 1.230 213 K HN 0.597 nan 8.250 nan 0.000 0.488 214 D N -1.985 118.483 120.400 0.113 0.000 2.945 214 D HA -0.210 4.396 4.640 -0.057 0.000 0.225 214 D C 0.801 177.259 176.300 0.264 0.000 1.158 214 D CA 1.908 56.011 54.000 0.171 0.000 0.805 214 D CB -1.440 39.448 40.800 0.146 0.000 1.098 214 D HN 0.856 nan 8.370 nan 0.000 0.426 215 G N -0.934 107.984 108.800 0.195 0.000 2.159 215 G HA2 -0.340 3.586 3.960 -0.057 0.000 0.256 215 G HA3 -0.340 3.586 3.960 -0.057 0.000 0.256 215 G C 0.134 175.090 174.900 0.094 0.000 0.977 215 G CA 0.148 45.319 45.100 0.120 0.000 0.652 215 G HN 0.357 nan 8.290 nan 0.000 0.531 216 F N 1.350 121.301 119.950 0.001 0.000 2.438 216 F HA 0.589 5.081 4.527 -0.058 0.000 0.356 216 F C 1.076 176.874 175.800 -0.004 0.000 1.099 216 F CA 0.498 58.495 58.000 -0.004 0.000 1.185 216 F CB 1.655 40.652 39.000 -0.005 0.000 1.115 216 F HN 0.311 nan 8.300 nan 0.000 0.526 217 G N 1.220 110.076 108.800 0.093 0.000 2.695 217 G HA2 0.522 4.447 3.960 -0.057 0.000 0.290 217 G HA3 0.522 4.447 3.960 -0.057 0.000 0.290 217 G C -0.758 174.160 174.900 0.031 0.000 1.410 217 G CA -0.769 44.363 45.100 0.054 0.000 0.844 217 G HN 0.842 nan 8.290 nan 0.000 0.478 218 G N -0.351 108.468 108.800 0.033 0.000 2.398 218 G HA2 0.445 4.371 3.960 -0.057 0.000 0.246 218 G HA3 0.445 4.371 3.960 -0.057 0.000 0.246 218 G C -0.048 174.850 174.900 -0.005 0.000 1.289 218 G CA -0.262 44.856 45.100 0.030 0.000 0.869 218 G HN 0.438 nan 8.290 nan 0.000 0.543 219 I N 1.936 122.501 120.570 -0.009 0.000 2.353 219 I HA 0.483 4.619 4.170 -0.057 0.000 0.293 219 I C 0.903 177.051 176.117 0.052 0.000 0.992 219 I CA -0.300 60.980 61.300 -0.034 0.000 1.268 219 I CB 0.788 38.711 38.000 -0.129 0.000 1.387 219 I HN 0.531 nan 8.210 nan 0.000 0.478 220 G N 2.586 111.435 108.800 0.082 0.000 2.714 220 G HA2 0.742 4.668 3.960 -0.057 0.000 0.292 220 G HA3 0.742 4.668 3.960 -0.057 0.000 0.292 220 G C -0.140 174.863 174.900 0.173 0.000 1.308 220 G CA -0.209 44.966 45.100 0.124 0.000 0.964 220 G HN 1.013 nan 8.290 nan 0.000 0.484 221 G N -0.869 108.016 108.800 0.141 0.000 2.527 221 G HA2 0.267 4.193 3.960 -0.057 0.000 0.227 221 G HA3 0.267 4.193 3.960 -0.057 0.000 0.227 221 G C 1.352 176.316 174.900 0.107 0.000 1.291 221 G CA 0.942 46.105 45.100 0.105 0.000 0.904 221 G HN 1.908 nan 8.290 nan 0.000 0.577 222 A N -1.431 121.400 122.820 0.018 0.000 2.019 222 A HA 0.135 4.420 4.320 -0.057 0.000 0.219 222 A C 2.069 179.680 177.584 0.045 0.000 1.164 222 A CA 2.567 54.600 52.037 -0.005 0.000 0.644 222 A CB -0.617 18.328 19.000 -0.092 0.000 0.805 222 A HN 1.044 nan 8.150 nan 0.000 0.449 223 Y N 0.315 120.643 120.300 0.047 0.000 2.181 223 Y HA -0.219 4.297 4.550 -0.057 0.000 0.284 223 Y C 2.050 177.997 175.900 0.079 0.000 1.179 223 Y CA 1.703 59.837 58.100 0.057 0.000 1.179 223 Y CB -0.444 38.047 38.460 0.051 0.000 0.973 223 Y HN 0.568 nan 8.280 nan 0.000 0.519 224 I N -2.976 117.749 120.570 0.258 0.000 4.018 224 I HA 0.192 4.328 4.170 -0.057 0.000 0.337 224 I C 1.853 178.076 176.117 0.176 0.000 1.327 224 I CA 0.197 61.625 61.300 0.214 0.000 1.100 224 I CB -0.052 38.067 38.000 0.199 0.000 1.025 224 I HN -0.086 nan 8.210 nan 0.000 0.396 225 K N 2.130 122.621 120.400 0.152 0.000 2.057 225 K HA -0.029 4.257 4.320 -0.057 0.000 0.207 225 K C -0.574 176.074 176.600 0.080 0.000 1.049 225 K CA 1.703 58.065 56.287 0.125 0.000 0.931 225 K CB -0.752 31.812 32.500 0.108 0.000 0.714 225 K HN 0.288 nan 8.250 nan 0.000 0.440 226 P HA -0.096 nan 4.420 nan 0.000 0.215 226 P C 0.898 178.245 177.300 0.079 0.000 1.153 226 P CA 1.436 64.578 63.100 0.069 0.000 0.853 226 P CB 0.027 31.781 31.700 0.090 0.000 0.788 227 T N -0.754 113.877 114.554 0.127 0.000 2.737 227 T HA -0.081 4.235 4.350 -0.057 0.000 0.265 227 T C 1.887 176.642 174.700 0.092 0.000 1.038 227 T CA 1.545 63.721 62.100 0.128 0.000 1.144 227 T CB -0.916 68.076 68.868 0.207 0.000 0.866 227 T HN 0.017 nan 8.240 nan 0.000 0.434 228 A N 1.424 124.314 122.820 0.117 0.000 1.877 228 A HA -0.013 4.272 4.320 -0.057 0.000 0.216 228 A C 2.310 179.922 177.584 0.048 0.000 1.186 228 A CA 1.280 53.405 52.037 0.147 0.000 0.620 228 A CB -0.956 18.190 19.000 0.244 0.000 0.822 228 A HN 0.464 nan 8.150 nan 0.000 0.443 229 L N -0.770 120.390 121.223 -0.105 0.000 2.042 229 L HA -0.241 4.065 4.340 -0.057 0.000 0.210 229 L C 3.118 179.926 176.870 -0.104 0.000 1.076 229 L CA 1.195 55.899 54.840 -0.227 0.000 0.749 229 L CB -0.631 41.291 42.059 -0.228 0.000 0.893 229 L HN 0.457 nan 8.230 nan 0.000 0.432 230 A N -0.031 122.758 122.820 -0.050 0.000 1.902 230 A HA -0.222 4.064 4.320 -0.057 0.000 0.217 230 A C 2.107 179.611 177.584 -0.133 0.000 1.181 230 A CA 1.888 53.879 52.037 -0.076 0.000 0.623 230 A CB -0.659 18.333 19.000 -0.013 0.000 0.818 230 A HN 0.485 nan 8.150 nan 0.000 0.443 231 N N -0.030 118.694 118.700 0.039 0.000 2.120 231 N HA -0.123 4.583 4.740 -0.057 0.000 0.188 231 N C 1.769 177.387 175.510 0.180 0.000 1.024 231 N CA 1.646 54.807 53.050 0.186 0.000 0.852 231 N CB -0.210 38.518 38.487 0.402 0.000 1.003 231 N HN 0.286 nan 8.380 nan 0.000 0.424 232 V N 1.564 121.577 119.914 0.164 0.000 2.295 232 V HA -0.211 3.875 4.120 -0.057 0.000 0.246 232 V C 2.490 178.648 176.094 0.105 0.000 1.049 232 V CA 1.513 63.926 62.300 0.187 0.000 1.024 232 V CB -0.404 31.505 31.823 0.143 0.000 0.648 232 V HN 0.203 nan 8.190 nan 0.000 0.447 233 R N 0.897 121.381 120.500 -0.026 0.000 2.075 233 R HA -0.012 4.293 4.340 -0.057 0.000 0.232 233 R C 2.137 178.386 176.300 -0.085 0.000 1.126 233 R CA 1.806 57.882 56.100 -0.040 0.000 0.963 233 R CB -0.955 29.287 30.300 -0.096 0.000 0.858 233 R HN 0.432 nan 8.270 nan 0.000 0.435 234 A N -0.691 121.922 122.820 -0.346 0.000 1.933 234 A HA -0.071 4.215 4.320 -0.057 0.000 0.218 234 A C 1.921 179.259 177.584 -0.409 0.000 1.175 234 A CA 1.245 52.898 52.037 -0.640 0.000 0.628 234 A CB -0.631 17.335 19.000 -1.724 0.000 0.814 234 A HN 0.357 nan 8.150 nan 0.000 0.444 235 F N -2.213 117.669 119.950 -0.114 0.000 2.293 235 F HA 0.012 4.498 4.527 -0.069 0.000 0.297 235 F C 2.066 177.924 175.800 0.096 0.000 1.089 235 F CA 0.634 58.673 58.000 0.065 0.000 1.377 235 F CB -0.782 38.329 39.000 0.184 0.000 1.051 235 F HN 0.422 nan 8.300 nan 0.000 0.511 236 Y N 1.266 121.654 120.300 0.148 0.000 2.224 236 Y HA -0.241 4.275 4.550 -0.057 0.000 0.289 236 Y C 2.602 178.523 175.900 0.036 0.000 1.146 236 Y CA 1.974 60.123 58.100 0.082 0.000 1.182 236 Y CB -0.840 37.631 38.460 0.018 0.000 0.983 236 Y HN 0.097 nan 8.280 nan 0.000 0.524 237 T N -2.742 111.804 114.554 -0.014 0.000 3.148 237 T HA 0.123 4.439 4.350 -0.057 0.000 0.253 237 T C 1.536 176.182 174.700 -0.090 0.000 1.134 237 T CA 0.528 62.554 62.100 -0.124 0.000 1.051 237 T CB -0.083 68.744 68.868 -0.069 0.000 0.959 237 T HN 0.366 nan 8.240 nan 0.000 0.525 238 R N -0.495 119.994 120.500 -0.018 0.000 2.342 238 R HA 0.451 4.757 4.340 -0.057 0.000 0.204 238 R C 0.220 176.550 176.300 0.050 0.000 0.882 238 R CA -0.204 55.907 56.100 0.018 0.000 1.041 238 R CB 0.343 30.676 30.300 0.055 0.000 1.188 238 R HN 0.312 nan 8.270 nan 0.000 0.598 239 L N 3.253 124.527 121.223 0.086 0.000 2.395 239 L HA 0.179 4.485 4.340 -0.057 0.000 0.269 239 L C 0.309 177.178 176.870 -0.001 0.000 1.133 239 L CA -0.494 54.391 54.840 0.075 0.000 0.812 239 L CB 0.801 42.930 42.059 0.117 0.000 1.125 239 L HN 0.110 nan 8.230 nan 0.000 0.452 240 K N 2.878 123.273 120.400 -0.009 0.000 2.440 240 K HA 0.065 4.351 4.320 -0.057 0.000 0.270 240 K C -1.986 174.602 176.600 -0.021 0.000 0.980 240 K CA -1.021 55.248 56.287 -0.030 0.000 0.953 240 K CB 0.216 32.694 32.500 -0.037 0.000 0.925 240 K HN 0.287 nan 8.250 nan 0.000 0.497 241 P HA -0.112 nan 4.420 nan 0.000 0.226 241 P C 0.306 177.610 177.300 0.007 0.000 1.153 241 P CA 1.080 64.173 63.100 -0.012 0.000 0.777 241 P CB 0.198 31.886 31.700 -0.021 0.000 0.794 242 E N -0.077 120.117 120.200 -0.010 0.000 2.204 242 E HA -0.023 4.293 4.350 -0.057 0.000 0.194 242 E C 0.814 177.413 176.600 -0.002 0.000 0.989 242 E CA 0.579 56.969 56.400 -0.015 0.000 0.824 242 E CB -0.484 29.198 29.700 -0.032 0.000 0.756 242 E HN 0.352 nan 8.360 nan 0.000 0.477 243 I N 1.952 122.535 120.570 0.023 0.000 2.297 243 I HA 0.087 4.222 4.170 -0.057 0.000 0.291 243 I C 0.344 176.534 176.117 0.122 0.000 1.033 243 I CA -0.366 60.969 61.300 0.058 0.000 1.253 243 I CB 0.856 38.885 38.000 0.049 0.000 1.396 243 I HN -0.004 nan 8.210 nan 0.000 0.476 244 Q N 5.338 125.227 119.800 0.149 0.000 2.222 244 Q HA 0.622 4.928 4.340 -0.057 0.000 0.211 244 Q C -0.692 175.544 176.000 0.392 0.000 1.013 244 Q CA -0.567 55.389 55.803 0.255 0.000 0.993 244 Q CB 1.853 30.712 28.738 0.201 0.000 1.151 244 Q HN 0.527 nan 8.270 nan 0.000 0.544 245 I N 0.787 121.613 120.570 0.426 0.000 2.545 245 I HA 0.377 4.513 4.170 -0.057 0.000 0.292 245 I C -0.855 175.407 176.117 0.241 0.000 1.040 245 I CA -0.556 60.956 61.300 0.354 0.000 1.068 245 I CB 1.768 39.949 38.000 0.301 0.000 1.251 245 I HN 0.378 nan 8.210 nan 0.000 0.424 246 I N 4.331 124.999 120.570 0.163 0.000 2.354 246 I HA 0.401 4.537 4.170 -0.057 0.000 0.292 246 I C 0.590 176.716 176.117 0.014 0.000 0.989 246 I CA -0.412 60.840 61.300 -0.080 0.000 1.188 246 I CB 1.677 39.550 38.000 -0.212 0.000 1.342 246 I HN 0.632 nan 8.210 nan 0.000 0.457 247 G N 3.901 112.671 108.800 -0.050 0.000 2.338 247 G HA2 0.598 4.524 3.960 -0.057 0.000 0.298 247 G HA3 0.598 4.524 3.960 -0.057 0.000 0.298 247 G C -0.591 174.179 174.900 -0.216 0.000 1.140 247 G CA -0.088 45.011 45.100 -0.001 0.000 0.860 247 G HN 0.533 nan 8.290 nan 0.000 0.470 248 T N -0.084 114.433 114.554 -0.062 0.000 2.971 248 T HA 0.748 5.064 4.350 -0.057 0.000 0.304 248 T C -0.092 174.658 174.700 0.083 0.000 1.038 248 T CA 0.172 62.232 62.100 -0.066 0.000 1.007 248 T CB 1.871 70.747 68.868 0.014 0.000 1.055 248 T HN 1.679 nan 8.240 nan 0.000 0.451 249 G N 0.436 109.280 108.800 0.074 0.000 2.677 249 G HA2 0.456 4.382 3.960 -0.057 0.000 0.321 249 G HA3 0.456 4.382 3.960 -0.057 0.000 0.321 249 G C 0.532 175.573 174.900 0.235 0.000 1.449 249 G CA 0.053 45.259 45.100 0.177 0.000 1.064 249 G HN 1.554 nan 8.290 nan 0.000 0.627 250 G N 0.257 109.153 108.800 0.161 0.000 2.153 250 G HA2 -0.210 3.716 3.960 -0.057 0.000 0.252 250 G HA3 -0.210 3.716 3.960 -0.057 0.000 0.252 250 G C 0.516 175.499 174.900 0.139 0.000 0.994 250 G CA 0.573 45.761 45.100 0.147 0.000 0.698 250 G HN 1.480 nan 8.290 nan 0.000 0.521 251 I N 0.429 121.065 120.570 0.110 0.000 2.337 251 I HA 0.333 4.468 4.170 -0.057 0.000 0.291 251 I C 1.185 177.329 176.117 0.045 0.000 1.046 251 I CA 0.311 61.671 61.300 0.101 0.000 1.324 251 I CB 1.307 39.347 38.000 0.065 0.000 1.409 251 I HN 0.357 nan 8.210 nan 0.000 0.494 252 E N 3.797 124.019 120.200 0.037 0.000 2.444 252 E HA 0.047 4.363 4.350 -0.057 0.000 0.209 252 E C 0.225 176.804 176.600 -0.036 0.000 0.806 252 E CA 0.168 56.557 56.400 -0.018 0.000 1.240 252 E CB 0.786 30.479 29.700 -0.013 0.000 1.238 252 E HN 0.692 nan 8.360 nan 0.000 0.591 253 T N -3.318 111.242 114.554 0.010 0.000 2.930 253 T HA 0.525 4.841 4.350 -0.057 0.000 0.290 253 T C 1.190 175.927 174.700 0.063 0.000 1.052 253 T CA -0.278 61.826 62.100 0.007 0.000 1.017 253 T CB 1.412 70.287 68.868 0.013 0.000 1.137 253 T HN 0.003 nan 8.240 nan 0.000 0.511 254 G N -0.399 108.432 108.800 0.052 0.000 2.442 254 G HA2 -0.222 3.704 3.960 -0.057 0.000 0.219 254 G HA3 -0.222 3.704 3.960 -0.057 0.000 0.219 254 G C 1.260 176.265 174.900 0.175 0.000 1.141 254 G CA 1.107 46.287 45.100 0.133 0.000 0.763 254 G HN 0.869 nan 8.290 nan 0.000 0.554 255 Q N 0.198 120.059 119.800 0.102 0.000 2.084 255 Q HA -0.144 4.162 4.340 -0.057 0.000 0.202 255 Q C 1.917 178.045 176.000 0.214 0.000 0.978 255 Q CA 1.699 57.577 55.803 0.124 0.000 0.844 255 Q CB -0.104 28.665 28.738 0.051 0.000 0.898 255 Q HN 0.402 nan 8.270 nan 0.000 0.426 256 D N 0.206 120.717 120.400 0.184 0.000 2.117 256 D HA -0.145 4.460 4.640 -0.057 0.000 0.197 256 D C 1.743 178.229 176.300 0.310 0.000 0.987 256 D CA 1.314 55.445 54.000 0.218 0.000 0.829 256 D CB -0.253 40.661 40.800 0.190 0.000 0.961 256 D HN 0.410 nan 8.370 nan 0.000 0.460 257 A N 0.830 123.842 122.820 0.320 0.000 1.877 257 A HA -0.179 4.107 4.320 -0.057 0.000 0.216 257 A C 2.115 179.907 177.584 0.345 0.000 1.186 257 A CA 1.033 53.285 52.037 0.359 0.000 0.620 257 A CB -1.102 18.213 19.000 0.524 0.000 0.822 257 A HN 0.215 nan 8.150 nan 0.000 0.443 258 F N 1.117 121.187 119.950 0.200 0.000 2.120 258 F HA -0.219 4.275 4.527 -0.055 0.000 0.300 258 F C 2.209 178.099 175.800 0.150 0.000 1.095 258 F CA 2.336 60.429 58.000 0.156 0.000 1.249 258 F CB -0.279 38.724 39.000 0.004 0.000 0.995 258 F HN 0.399 nan 8.300 nan 0.000 0.480 259 E N -1.178 119.130 120.200 0.179 0.000 2.077 259 E HA -0.245 4.071 4.350 -0.057 0.000 0.193 259 E C 2.206 178.781 176.600 -0.040 0.000 0.989 259 E CA 1.347 57.761 56.400 0.024 0.000 0.800 259 E CB -0.471 29.264 29.700 0.058 0.000 0.746 259 E HN 0.557 nan 8.360 nan 0.000 0.452 260 H N 0.460 119.533 119.070 0.005 0.000 2.353 260 H HA -0.081 4.441 4.556 -0.058 0.000 0.300 260 H C 2.334 177.604 175.328 -0.097 0.000 1.090 260 H CA 1.128 57.160 56.048 -0.027 0.000 1.327 260 H CB 0.019 29.787 29.762 0.010 0.000 1.383 260 H HN 0.150 nan 8.280 nan 0.000 0.508 261 L N -0.064 121.192 121.223 0.055 0.000 2.093 261 L HA -0.183 4.123 4.340 -0.057 0.000 0.208 261 L C 2.546 179.284 176.870 -0.220 0.000 1.085 261 L CA 0.303 55.121 54.840 -0.036 0.000 0.755 261 L CB -0.287 41.833 42.059 0.101 0.000 0.904 261 L HN 0.144 nan 8.230 nan 0.000 0.435 262 L N -0.449 120.649 121.223 -0.208 0.000 2.079 262 L HA -0.246 4.060 4.340 -0.057 0.000 0.210 262 L C 2.535 179.214 176.870 -0.318 0.000 1.081 262 L CA 1.614 56.297 54.840 -0.262 0.000 0.752 262 L CB -0.746 41.134 42.059 -0.298 0.000 0.896 262 L HN 0.334 nan 8.230 nan 0.000 0.433 263 C N -0.923 118.205 119.300 -0.287 0.000 2.432 263 C HA 0.221 4.647 4.460 -0.057 0.000 0.280 263 C C 1.995 176.633 174.990 -0.587 0.000 1.353 263 C CA 0.802 59.638 59.018 -0.304 0.000 1.766 263 C CB -1.054 26.567 27.740 -0.199 0.000 1.924 263 C HN 0.820 nan 8.230 nan 0.000 0.509 264 G N -1.282 107.062 108.800 -0.759 0.000 2.613 264 G HA2 0.167 4.093 3.960 -0.057 0.000 0.199 264 G HA3 0.167 4.093 3.960 -0.057 0.000 0.199 264 G C 0.124 174.773 174.900 -0.418 0.000 0.991 264 G CA 0.069 44.361 45.100 -1.346 0.000 0.756 264 G HN 0.751 nan 8.290 nan 0.000 0.515 265 A N 0.304 123.031 122.820 -0.156 0.000 2.483 265 A HA 0.655 4.940 4.320 -0.057 0.000 0.238 265 A C 1.327 178.984 177.584 0.121 0.000 1.070 265 A CA 1.645 53.711 52.037 0.048 0.000 0.770 265 A CB 0.495 19.531 19.000 0.061 0.000 1.008 265 A HN 0.484 nan 8.150 nan 0.000 0.497 266 T N 1.467 116.069 114.554 0.081 0.000 3.071 266 T HA 0.196 4.512 4.350 -0.057 0.000 0.239 266 T C 0.759 175.311 174.700 -0.247 0.000 0.997 266 T CA 0.400 62.487 62.100 -0.022 0.000 1.134 266 T CB -0.065 68.889 68.868 0.144 0.000 0.928 266 T HN 0.573 nan 8.240 nan 0.000 0.453 267 M N 1.209 120.539 119.600 -0.449 0.000 2.654 267 M HA 0.571 5.016 4.480 -0.057 0.000 0.310 267 M C -0.984 175.048 176.300 -0.447 0.000 1.211 267 M CA -0.822 54.103 55.300 -0.625 0.000 0.947 267 M CB 1.305 33.263 32.600 -1.070 0.000 1.647 267 M HN 0.063 nan 8.290 nan 0.000 0.481 268 L N 1.109 122.076 121.223 -0.427 0.000 2.410 268 L HA 0.477 4.783 4.340 -0.057 0.000 0.270 268 L C -0.552 176.215 176.870 -0.172 0.000 0.983 268 L CA -0.573 54.089 54.840 -0.298 0.000 0.822 268 L CB 2.290 44.171 42.059 -0.298 0.000 1.285 268 L HN 0.619 nan 8.230 nan 0.000 0.409 269 Q N 3.279 122.993 119.800 -0.143 0.000 2.348 269 Q HA 0.676 4.982 4.340 -0.057 0.000 0.271 269 Q C -1.150 174.862 176.000 0.020 0.000 1.067 269 Q CA -0.793 54.984 55.803 -0.043 0.000 0.839 269 Q CB 3.395 32.083 28.738 -0.083 0.000 1.354 269 Q HN 0.499 nan 8.270 nan 0.000 0.447 270 I N 1.057 121.678 120.570 0.085 0.000 2.410 270 I HA 0.335 4.471 4.170 -0.057 0.000 0.286 270 I C 0.465 176.612 176.117 0.051 0.000 1.009 270 I CA -0.329 60.998 61.300 0.045 0.000 1.111 270 I CB 1.644 39.629 38.000 -0.024 0.000 1.262 270 I HN 0.843 nan 8.210 nan 0.000 0.443 271 G N 2.983 111.817 108.800 0.056 0.000 2.571 271 G HA2 -0.011 3.915 3.960 -0.057 0.000 0.225 271 G HA3 -0.011 3.915 3.960 -0.057 0.000 0.225 271 G C 1.098 176.063 174.900 0.108 0.000 1.731 271 G CA 0.525 45.678 45.100 0.089 0.000 0.858 271 G HN 0.448 nan 8.290 nan 0.000 0.611 272 T N 2.133 116.754 114.554 0.112 0.000 2.653 272 T HA -0.184 4.132 4.350 -0.057 0.000 0.268 272 T C 2.664 177.426 174.700 0.105 0.000 1.035 272 T CA 2.208 64.386 62.100 0.130 0.000 1.154 272 T CB -0.525 68.404 68.868 0.101 0.000 0.862 272 T HN 0.410 nan 8.240 nan 0.000 0.441 273 A N 0.844 123.687 122.820 0.038 0.000 1.930 273 A HA 0.031 4.317 4.320 -0.057 0.000 0.217 273 A C 2.243 179.797 177.584 -0.051 0.000 1.175 273 A CA 1.285 53.313 52.037 -0.014 0.000 0.627 273 A CB -0.667 18.298 19.000 -0.059 0.000 0.815 273 A HN 0.426 nan 8.150 nan 0.000 0.443 274 L N -1.076 120.106 121.223 -0.067 0.000 2.093 274 L HA -0.128 4.178 4.340 -0.057 0.000 0.208 274 L C 2.293 179.162 176.870 -0.002 0.000 1.085 274 L CA 2.374 57.143 54.840 -0.118 0.000 0.755 274 L CB -0.822 41.170 42.059 -0.113 0.000 0.904 274 L HN 0.581 nan 8.230 nan 0.000 0.435 275 H N 0.426 119.477 119.070 -0.031 0.000 2.319 275 H HA -0.180 4.342 4.556 -0.057 0.000 0.299 275 H C 2.070 177.372 175.328 -0.043 0.000 1.092 275 H CA 2.191 58.206 56.048 -0.056 0.000 1.302 275 H CB 0.290 29.983 29.762 -0.115 0.000 1.373 275 H HN 0.399 nan 8.280 nan 0.000 0.497 276 K N -0.091 120.407 120.400 0.163 0.000 2.062 276 K HA -0.114 4.171 4.320 -0.057 0.000 0.205 276 K C 2.170 178.782 176.600 0.021 0.000 1.051 276 K CA 1.451 57.798 56.287 0.100 0.000 0.941 276 K CB 0.113 32.657 32.500 0.074 0.000 0.719 276 K HN 0.359 nan 8.250 nan 0.000 0.440 277 E N -0.297 119.885 120.200 -0.029 0.000 2.431 277 E HA 0.058 4.374 4.350 -0.057 0.000 0.200 277 E C 0.383 176.934 176.600 -0.083 0.000 0.995 277 E CA 0.416 56.776 56.400 -0.066 0.000 0.915 277 E CB 0.558 30.194 29.700 -0.108 0.000 0.930 277 E HN 0.296 nan 8.360 nan 0.000 0.496 278 G N 0.927 109.674 108.800 -0.089 0.000 2.750 278 G HA2 -0.230 3.696 3.960 -0.057 0.000 0.228 278 G HA3 -0.230 3.696 3.960 -0.057 0.000 0.228 278 G C -2.069 172.697 174.900 -0.222 0.000 1.367 278 G CA -0.251 44.781 45.100 -0.113 0.000 0.871 278 G HN 0.140 nan 8.290 nan 0.000 0.560 279 P HA 0.175 nan 4.420 nan 0.000 0.233 279 P C 1.889 179.159 177.300 -0.049 0.000 1.167 279 P CA 1.820 64.839 63.100 -0.134 0.000 0.770 279 P CB -0.050 31.575 31.700 -0.125 0.000 0.837 280 A N -0.200 122.564 122.820 -0.094 0.000 2.131 280 A HA -0.181 4.105 4.320 -0.057 0.000 0.220 280 A C 2.062 179.558 177.584 -0.148 0.000 1.158 280 A CA 0.905 52.895 52.037 -0.079 0.000 0.665 280 A CB -1.615 17.343 19.000 -0.069 0.000 0.795 280 A HN 0.222 nan 8.150 nan 0.000 0.460 281 I N -1.455 118.941 120.570 -0.291 0.000 2.264 281 I HA -0.280 3.856 4.170 -0.057 0.000 0.248 281 I C 2.028 177.868 176.117 -0.461 0.000 1.111 281 I CA 1.612 62.662 61.300 -0.417 0.000 1.382 281 I CB -0.131 37.529 38.000 -0.567 0.000 1.060 281 I HN 0.369 nan 8.210 nan 0.000 0.418 282 F N 0.959 120.798 119.950 -0.186 0.000 2.102 282 F HA -0.247 4.245 4.527 -0.058 0.000 0.298 282 F C 2.260 177.943 175.800 -0.194 0.000 1.105 282 F CA 1.858 59.723 58.000 -0.226 0.000 1.239 282 F CB -1.074 37.849 39.000 -0.130 0.000 0.991 282 F HN 0.159 nan 8.300 nan 0.000 0.474 283 D N -0.012 120.411 120.400 0.038 0.000 2.149 283 D HA -0.190 4.416 4.640 -0.057 0.000 0.198 283 D C 2.380 178.650 176.300 -0.050 0.000 0.990 283 D CA 1.164 55.167 54.000 0.005 0.000 0.839 283 D CB -0.105 40.699 40.800 0.007 0.000 0.948 283 D HN 0.117 nan 8.370 nan 0.000 0.460 284 R N -0.014 120.427 120.500 -0.098 0.000 2.066 284 R HA -0.049 4.257 4.340 -0.057 0.000 0.232 284 R C 2.501 178.719 176.300 -0.136 0.000 1.131 284 R CA 1.165 57.201 56.100 -0.107 0.000 0.955 284 R CB -0.468 29.758 30.300 -0.123 0.000 0.851 284 R HN 0.307 nan 8.270 nan 0.000 0.432 285 I N 0.488 120.912 120.570 -0.245 0.000 2.617 285 I HA -0.166 3.970 4.170 -0.057 0.000 0.256 285 I C 1.845 177.808 176.117 -0.256 0.000 1.167 285 I CA 0.823 61.937 61.300 -0.309 0.000 1.469 285 I CB 0.102 37.779 38.000 -0.538 0.000 1.098 285 I HN 0.282 nan 8.210 nan 0.000 0.436 286 I N 0.948 121.380 120.570 -0.229 0.000 2.163 286 I HA -0.343 3.793 4.170 -0.057 0.000 0.243 286 I C 2.401 178.569 176.117 0.085 0.000 1.085 286 I CA 1.574 62.907 61.300 0.055 0.000 1.347 286 I CB -0.326 37.742 38.000 0.112 0.000 1.044 286 I HN 0.127 nan 8.210 nan 0.000 0.408 287 K N 0.474 120.889 120.400 0.025 0.000 2.057 287 K HA -0.185 4.100 4.320 -0.057 0.000 0.207 287 K C 2.008 178.622 176.600 0.023 0.000 1.049 287 K CA 1.423 57.726 56.287 0.027 0.000 0.931 287 K CB -0.108 32.394 32.500 0.003 0.000 0.714 287 K HN 0.364 nan 8.250 nan 0.000 0.440 288 E N 0.646 120.848 120.200 0.003 0.000 2.072 288 E HA -0.198 4.118 4.350 -0.057 0.000 0.191 288 E C 1.966 178.590 176.600 0.040 0.000 0.985 288 E CA 0.845 57.246 56.400 0.002 0.000 0.801 288 E CB -0.059 29.631 29.700 -0.017 0.000 0.750 288 E HN 0.103 nan 8.360 nan 0.000 0.452 289 L N 1.739 123.032 121.223 0.117 0.000 2.056 289 L HA -0.167 4.139 4.340 -0.057 0.000 0.207 289 L C 1.853 178.814 176.870 0.152 0.000 1.078 289 L CA 1.807 56.763 54.840 0.193 0.000 0.749 289 L CB -0.258 42.033 42.059 0.388 0.000 0.901 289 L HN 0.025 nan 8.230 nan 0.000 0.433 290 E N -0.647 119.642 120.200 0.148 0.000 2.118 290 E HA -0.305 4.011 4.350 -0.057 0.000 0.195 290 E C 1.993 178.624 176.600 0.053 0.000 0.992 290 E CA 1.325 57.796 56.400 0.118 0.000 0.804 290 E CB -0.091 29.673 29.700 0.107 0.000 0.741 290 E HN 0.559 nan 8.360 nan 0.000 0.458 291 E N 1.267 121.476 120.200 0.016 0.000 2.072 291 E HA -0.146 4.170 4.350 -0.057 0.000 0.191 291 E C 1.843 178.394 176.600 -0.081 0.000 0.985 291 E CA 0.930 57.314 56.400 -0.027 0.000 0.801 291 E CB -0.206 29.474 29.700 -0.033 0.000 0.750 291 E HN 0.248 nan 8.360 nan 0.000 0.452 292 I N 0.084 120.582 120.570 -0.120 0.000 2.163 292 I HA -0.330 3.806 4.170 -0.057 0.000 0.243 292 I C 2.546 178.500 176.117 -0.272 0.000 1.085 292 I CA 1.519 62.657 61.300 -0.271 0.000 1.347 292 I CB -0.316 37.428 38.000 -0.426 0.000 1.044 292 I HN 0.228 nan 8.210 nan 0.000 0.408 293 M N 0.090 119.629 119.600 -0.101 0.000 2.108 293 M HA -0.222 4.224 4.480 -0.057 0.000 0.261 293 M C 2.053 178.330 176.300 -0.039 0.000 1.066 293 M CA 1.714 57.033 55.300 0.031 0.000 1.107 293 M CB -0.649 32.107 32.600 0.260 0.000 1.356 293 M HN 0.259 nan 8.290 nan 0.000 0.406 294 N N 0.167 118.853 118.700 -0.024 0.000 2.104 294 N HA -0.166 4.540 4.740 -0.057 0.000 0.190 294 N C 1.705 177.158 175.510 -0.095 0.000 1.024 294 N CA 1.222 54.252 53.050 -0.034 0.000 0.853 294 N CB -0.420 38.057 38.487 -0.016 0.000 1.008 294 N HN 0.418 nan 8.380 nan 0.000 0.424 295 Q N 0.607 120.325 119.800 -0.137 0.000 2.226 295 Q HA -0.025 4.281 4.340 -0.057 0.000 0.204 295 Q C 1.255 177.123 176.000 -0.220 0.000 0.975 295 Q CA 0.971 56.679 55.803 -0.158 0.000 0.866 295 Q CB -0.021 28.616 28.738 -0.169 0.000 0.915 295 Q HN 0.440 nan 8.270 nan 0.000 0.440 296 K N -0.966 119.226 120.400 -0.346 0.000 2.393 296 K HA 0.117 4.403 4.320 -0.057 0.000 0.193 296 K C 0.727 177.006 176.600 -0.535 0.000 1.026 296 K CA 0.453 56.403 56.287 -0.561 0.000 1.064 296 K CB 0.595 32.489 32.500 -1.010 0.000 0.833 296 K HN 0.279 nan 8.250 nan 0.000 0.521 297 G N 1.419 110.055 108.800 -0.273 0.000 2.176 297 G HA2 -0.252 3.674 3.960 -0.057 0.000 0.252 297 G HA3 -0.252 3.674 3.960 -0.057 0.000 0.252 297 G C -0.595 174.353 174.900 0.080 0.000 1.024 297 G CA -0.052 44.997 45.100 -0.084 0.000 0.755 297 G HN 0.146 nan 8.290 nan 0.000 0.507 298 Y N -0.184 120.173 120.300 0.095 0.000 2.320 298 Y HA 0.523 5.039 4.550 -0.056 0.000 0.334 298 Y C 1.368 177.358 175.900 0.150 0.000 1.055 298 Y CA -1.194 57.005 58.100 0.164 0.000 1.143 298 Y CB 1.459 40.087 38.460 0.281 0.000 1.193 298 Y HN 0.274 nan 8.280 nan 0.000 0.477 299 Q N 1.259 121.239 119.800 0.301 0.000 2.217 299 Q HA 0.195 4.501 4.340 -0.057 0.000 0.217 299 Q C -0.283 175.818 176.000 0.167 0.000 0.844 299 Q CA 0.025 55.945 55.803 0.195 0.000 0.957 299 Q CB 0.827 29.645 28.738 0.134 0.000 1.127 299 Q HN 0.671 nan 8.270 nan 0.000 0.503 300 S N -1.768 114.033 115.700 0.170 0.000 2.579 300 S HA 0.420 4.856 4.470 -0.057 0.000 0.272 300 S C 0.490 175.106 174.600 0.028 0.000 1.141 300 S CA -0.745 57.508 58.200 0.088 0.000 0.843 300 S CB 0.754 63.967 63.200 0.021 0.000 1.122 300 S HN 0.122 nan 8.310 nan 0.000 0.468 301 I N 1.264 121.774 120.570 -0.100 0.000 2.361 301 I HA -0.119 4.016 4.170 -0.057 0.000 0.251 301 I C 2.750 178.490 176.117 -0.627 0.000 1.133 301 I CA 1.452 62.456 61.300 -0.493 0.000 1.413 301 I CB -0.605 37.184 38.000 -0.353 0.000 1.073 301 I HN 0.892 nan 8.210 nan 0.000 0.424 302 A N 0.312 122.949 122.820 -0.306 0.000 2.131 302 A HA -0.224 4.062 4.320 -0.057 0.000 0.220 302 A C 1.777 179.233 177.584 -0.214 0.000 1.158 302 A CA 1.672 53.575 52.037 -0.223 0.000 0.665 302 A CB -0.506 18.422 19.000 -0.120 0.000 0.795 302 A HN 0.350 nan 8.150 nan 0.000 0.460 303 D N -0.914 119.347 120.400 -0.232 0.000 2.263 303 D HA -0.097 4.508 4.640 -0.057 0.000 0.208 303 D C 1.057 177.153 176.300 -0.339 0.000 0.971 303 D CA 1.681 55.527 54.000 -0.256 0.000 0.867 303 D CB -0.144 40.480 40.800 -0.294 0.000 0.929 303 D HN 0.785 nan 8.370 nan 0.000 0.492 304 F N -2.598 117.118 119.950 -0.389 0.000 2.974 304 F HA 0.209 4.702 4.527 -0.057 0.000 0.357 304 F C 0.404 176.071 175.800 -0.221 0.000 1.114 304 F CA -0.779 57.023 58.000 -0.331 0.000 1.099 304 F CB -0.744 38.032 39.000 -0.374 0.000 1.205 304 F HN -0.179 nan 8.300 nan 0.000 0.535 305 H N 2.429 121.087 119.070 -0.686 0.000 3.157 305 H HA 0.280 4.802 4.556 -0.057 0.000 0.299 305 H C 1.414 176.574 175.328 -0.279 0.000 0.961 305 H CA 1.870 57.621 56.048 -0.493 0.000 1.428 305 H CB 0.646 30.150 29.762 -0.430 0.000 1.459 305 H HN 0.758 nan 8.280 nan 0.000 0.566 306 G N 4.935 113.205 108.800 -0.883 0.000 2.184 306 G HA2 -0.303 3.623 3.960 -0.057 0.000 0.264 306 G HA3 -0.303 3.623 3.960 -0.057 0.000 0.264 306 G C 0.979 175.742 174.900 -0.227 0.000 0.975 306 G CA 0.526 45.184 45.100 -0.737 0.000 0.642 306 G HN 0.656 nan 8.290 nan 0.000 0.536 307 K N -0.207 120.094 120.400 -0.164 0.000 2.469 307 K HA 0.312 4.598 4.320 -0.057 0.000 0.201 307 K C 0.873 177.456 176.600 -0.028 0.000 1.028 307 K CA -0.505 55.756 56.287 -0.043 0.000 1.170 307 K CB 0.280 32.779 32.500 -0.002 0.000 0.874 307 K HN 0.360 nan 8.250 nan 0.000 0.507 308 L N 2.391 123.573 121.223 -0.069 0.000 2.601 308 L HA -0.077 4.229 4.340 -0.057 0.000 0.277 308 L C -0.286 176.580 176.870 -0.006 0.000 1.219 308 L CA 0.875 55.690 54.840 -0.042 0.000 0.915 308 L CB 0.102 42.118 42.059 -0.070 0.000 1.160 308 L HN -0.009 nan 8.230 nan 0.000 0.494 309 K N 3.900 124.307 120.400 0.011 0.000 2.172 309 K HA 0.371 4.657 4.320 -0.057 0.000 0.276 309 K C 0.072 176.679 176.600 0.011 0.000 1.013 309 K CA -0.568 55.730 56.287 0.018 0.000 0.913 309 K CB 1.000 33.518 32.500 0.031 0.000 1.055 309 K HN 0.693 nan 8.250 nan 0.000 0.461 310 S N 1.949 117.654 115.700 0.009 0.000 2.645 310 S HA 0.331 4.767 4.470 -0.057 0.000 0.266 310 S C 0.518 175.124 174.600 0.009 0.000 1.258 310 S CA -0.771 57.432 58.200 0.005 0.000 0.990 310 S CB 0.593 63.793 63.200 0.001 0.000 0.967 310 S HN 0.343 nan 8.310 nan 0.000 0.556 311 L N 0.000 121.228 121.223 0.008 0.000 2.949 311 L HA 0.000 4.306 4.340 -0.057 0.000 0.249 311 L CA 0.000 54.846 54.840 0.010 0.000 0.813 311 L CB 0.000 42.065 42.059 0.009 0.000 0.961 311 L HN 0.000 nan 8.230 nan 0.000 0.502