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 3n7b_1_A DATA FIRST_RESID 2 DATA SEQUENCE PFTYSIEATR NLATTERCIQ DIRNAPVRNR STQFQLAQQN MLAYTFGEVI DATA SEQUENCE PGFASAGING MDYRDVIGRP VENAVTEGTH FFRDDFRVDS NAKAKVAGDI DATA SEQUENCE FEIVSSAVMW NCAARWNSLM VGEGWRSQPR YSRPTLSPSP RRQVAVLNLP DATA SEQUENCE RSFDWVSLLV PESQEVIEEF RAGLRKDGLG LPTSTPDLAV VVLPEEFQND DATA SEQUENCE EMWREEIAGL TRPNQILLSG AYQRLQGRVQ PGEISLAVAF KRSLRSDRLY DATA SEQUENCE QPLYEANVMQ LLLEGKLGAP KVEFEVHTLA PEGTNAFVTY EAASLYGLAX DATA SEQUENCE XRSAVHRAIR ELYVPPTAAD LARRFFAFLN ERMELVNG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.087 177.300 -0.354 0.000 1.155 2 P CA 0.000 62.771 63.100 -0.548 0.000 0.800 2 P CB 0.000 31.497 31.700 -0.339 0.000 0.726 3 F N 1.073 120.860 119.950 -0.272 0.000 2.134 3 F HA -0.023 4.489 4.527 -0.024 0.000 0.299 3 F C 1.020 176.739 175.800 -0.134 0.000 1.097 3 F CA 2.005 59.867 58.000 -0.229 0.000 1.264 3 F CB -0.162 38.761 39.000 -0.129 0.000 1.001 3 F HN 0.375 nan 8.300 nan 0.000 0.479 4 T N -1.783 112.718 114.554 -0.089 0.000 2.875 4 T HA 0.215 4.555 4.350 -0.016 0.000 0.284 4 T C -0.677 174.005 174.700 -0.031 0.000 0.995 4 T CA -0.571 61.472 62.100 -0.095 0.000 1.060 4 T CB 0.990 69.861 68.868 0.004 0.000 0.967 4 T HN 0.195 nan 8.240 nan 0.000 0.476 5 Y N 2.149 122.409 120.300 -0.067 0.000 2.511 5 Y HA 0.367 4.914 4.550 -0.005 0.000 0.332 5 Y C 0.556 176.460 175.900 0.007 0.000 1.177 5 Y CA 0.653 58.772 58.100 0.032 0.000 1.422 5 Y CB 0.578 39.033 38.460 -0.008 0.000 1.271 5 Y HN 0.867 nan 8.280 nan 0.000 0.550 6 S N 6.799 122.282 115.700 -0.361 0.000 2.733 6 S HA 0.259 4.719 4.470 -0.016 0.000 0.294 6 S C 0.582 174.995 174.600 -0.311 0.000 1.149 6 S CA -0.707 57.370 58.200 -0.205 0.000 1.034 6 S CB 0.076 63.169 63.200 -0.178 0.000 1.015 6 S HN 0.803 nan 8.310 nan 0.000 0.486 7 I N 1.921 122.427 120.570 -0.106 0.000 2.454 7 I HA 0.055 4.216 4.170 -0.016 0.000 0.254 7 I C 1.936 177.967 176.117 -0.143 0.000 1.156 7 I CA 0.988 62.212 61.300 -0.126 0.000 1.433 7 I CB -0.150 37.798 38.000 -0.087 0.000 1.082 7 I HN 0.445 nan 8.210 nan 0.000 0.432 8 E N 1.872 122.014 120.200 -0.096 0.000 2.046 8 E HA -0.068 4.272 4.350 -0.016 0.000 0.190 8 E C 2.505 179.071 176.600 -0.056 0.000 0.982 8 E CA 1.492 57.853 56.400 -0.064 0.000 0.800 8 E CB -0.357 29.316 29.700 -0.046 0.000 0.756 8 E HN 0.603 nan 8.360 nan 0.000 0.449 9 A N 0.774 123.551 122.820 -0.072 0.000 1.908 9 A HA -0.193 4.117 4.320 -0.016 0.000 0.218 9 A C 2.464 180.083 177.584 0.057 0.000 1.181 9 A CA 2.222 54.243 52.037 -0.026 0.000 0.627 9 A CB -0.997 17.935 19.000 -0.113 0.000 0.818 9 A HN 0.244 nan 8.150 nan 0.000 0.445 10 T N -0.936 113.602 114.554 -0.026 0.000 2.684 10 T HA -0.167 4.174 4.350 -0.016 0.000 0.267 10 T C 2.073 176.779 174.700 0.010 0.000 1.036 10 T CA 1.576 63.623 62.100 -0.088 0.000 1.148 10 T CB -0.236 68.450 68.868 -0.303 0.000 0.863 10 T HN 0.573 nan 8.240 nan 0.000 0.436 11 R N 1.035 121.526 120.500 -0.014 0.000 2.120 11 R HA -0.034 4.297 4.340 -0.016 0.000 0.234 11 R C 1.725 178.060 176.300 0.058 0.000 1.123 11 R CA 1.639 57.769 56.100 0.049 0.000 0.975 11 R CB -0.255 30.055 30.300 0.017 0.000 0.866 11 R HN 0.509 nan 8.270 nan 0.000 0.446 12 N N -0.070 118.651 118.700 0.034 0.000 2.515 12 N HA 0.032 4.763 4.740 -0.016 0.000 0.185 12 N C -0.194 175.341 175.510 0.042 0.000 1.109 12 N CA -0.206 52.863 53.050 0.032 0.000 0.903 12 N CB 0.159 38.656 38.487 0.016 0.000 0.969 12 N HN 0.100 nan 8.380 nan 0.000 0.450 13 L N 1.622 122.881 121.223 0.059 0.000 2.490 13 L HA 0.147 4.477 4.340 -0.016 0.000 0.274 13 L C 0.833 177.726 176.870 0.039 0.000 1.201 13 L CA -0.735 54.139 54.840 0.057 0.000 0.869 13 L CB 0.233 42.333 42.059 0.067 0.000 1.123 13 L HN 0.110 nan 8.230 nan 0.000 0.484 14 A N 2.186 125.022 122.820 0.027 0.000 2.475 14 A HA 0.129 4.440 4.320 -0.016 0.000 0.239 14 A C 1.441 179.026 177.584 0.001 0.000 1.087 14 A CA 0.345 52.389 52.037 0.012 0.000 0.779 14 A CB 0.163 19.169 19.000 0.011 0.000 1.036 14 A HN 0.926 nan 8.150 nan 0.000 0.506 15 T N -1.846 112.698 114.554 -0.017 0.000 2.867 15 T HA -0.165 4.176 4.350 -0.016 0.000 0.268 15 T C 1.552 176.242 174.700 -0.016 0.000 1.057 15 T CA 1.982 64.057 62.100 -0.042 0.000 1.136 15 T CB -1.150 67.684 68.868 -0.057 0.000 0.874 15 T HN 1.068 nan 8.240 nan 0.000 0.466 16 T N 0.160 114.713 114.554 -0.002 0.000 2.962 16 T HA 0.022 4.363 4.350 -0.016 0.000 0.270 16 T C 1.536 176.248 174.700 0.019 0.000 1.088 16 T CA 1.025 63.130 62.100 0.009 0.000 1.127 16 T CB -0.450 68.422 68.868 0.008 0.000 0.883 16 T HN 0.599 nan 8.240 nan 0.000 0.493 17 E N 0.345 120.558 120.200 0.022 0.000 2.474 17 E HA 0.148 4.488 4.350 -0.016 0.000 0.195 17 E C 0.361 176.984 176.600 0.038 0.000 1.039 17 E CA -0.376 56.045 56.400 0.036 0.000 0.881 17 E CB 0.308 30.033 29.700 0.042 0.000 0.970 17 E HN 0.355 nan 8.360 nan 0.000 0.486 18 R N 0.256 120.775 120.500 0.030 0.000 2.543 18 R HA 0.071 4.402 4.340 -0.016 0.000 0.277 18 R C 0.781 177.109 176.300 0.046 0.000 1.074 18 R CA -0.089 56.033 56.100 0.037 0.000 1.076 18 R CB 0.733 31.052 30.300 0.033 0.000 0.993 18 R HN 0.223 nan 8.270 nan 0.000 0.459 19 C N 1.908 121.217 119.300 0.015 0.000 2.432 19 C HA 0.036 4.487 4.460 -0.016 0.000 0.280 19 C C 1.198 176.244 174.990 0.094 0.000 1.353 19 C CA 0.241 59.275 59.018 0.026 0.000 1.766 19 C CB -0.367 27.342 27.740 -0.051 0.000 1.924 19 C HN 0.483 nan 8.230 nan 0.000 0.509 20 I N 1.577 122.235 120.570 0.146 0.000 2.377 20 I HA 0.318 4.478 4.170 -0.016 0.000 0.293 20 I C -0.455 175.813 176.117 0.252 0.000 0.987 20 I CA -0.007 61.435 61.300 0.238 0.000 1.185 20 I CB 0.901 39.081 38.000 0.299 0.000 1.341 20 I HN 0.240 nan 8.210 nan 0.000 0.455 21 Q N 3.899 123.831 119.800 0.220 0.000 2.333 21 Q HA 0.242 4.572 4.340 -0.016 0.000 0.265 21 Q C -0.736 175.345 176.000 0.135 0.000 0.989 21 Q CA -0.691 55.207 55.803 0.158 0.000 0.842 21 Q CB 2.421 31.211 28.738 0.086 0.000 1.262 21 Q HN 0.419 nan 8.270 nan 0.000 0.451 22 D N 3.249 123.697 120.400 0.080 0.000 2.338 22 D HA 0.104 4.734 4.640 -0.016 0.000 0.255 22 D C 0.539 176.712 176.300 -0.212 0.000 1.237 22 D CA -0.139 53.742 54.000 -0.197 0.000 0.883 22 D CB 0.374 41.084 40.800 -0.149 0.000 1.087 22 D HN 0.615 nan 8.370 nan 0.000 0.485 23 I N 0.850 121.241 120.570 -0.299 0.000 3.856 23 I HA 0.280 4.440 4.170 -0.016 0.000 0.330 23 I C 1.473 177.442 176.117 -0.247 0.000 1.546 23 I CA -0.716 60.462 61.300 -0.202 0.000 1.132 23 I CB 0.354 38.279 38.000 -0.125 0.000 1.157 23 I HN 0.045 nan 8.210 nan 0.000 0.440 24 R N 1.711 121.993 120.500 -0.365 0.000 2.117 24 R HA -0.075 4.256 4.340 -0.016 0.000 0.243 24 R C 0.899 177.093 176.300 -0.177 0.000 1.143 24 R CA 1.760 57.671 56.100 -0.315 0.000 0.968 24 R CB -0.237 29.834 30.300 -0.382 0.000 0.863 24 R HN 0.568 nan 8.270 nan 0.000 0.444 25 N N -0.780 117.837 118.700 -0.137 0.000 2.230 25 N HA 0.088 4.819 4.740 -0.016 0.000 0.202 25 N C -0.498 174.968 175.510 -0.073 0.000 1.119 25 N CA 0.233 53.231 53.050 -0.087 0.000 0.851 25 N CB 1.660 40.110 38.487 -0.062 0.000 0.990 25 N HN 0.052 nan 8.380 nan 0.000 0.497 26 A N 1.819 124.587 122.820 -0.086 0.000 3.297 26 A HA 0.329 4.639 4.320 -0.016 0.000 0.304 26 A C -2.422 175.120 177.584 -0.071 0.000 0.963 26 A CA -1.104 50.894 52.037 -0.065 0.000 0.935 26 A CB 0.476 19.443 19.000 -0.055 0.000 1.093 26 A HN -0.101 nan 8.150 nan 0.000 0.480 27 P HA 0.166 nan 4.420 nan 0.000 0.267 27 P C 0.044 177.315 177.300 -0.048 0.000 1.200 27 P CA 0.299 63.358 63.100 -0.068 0.000 0.772 27 P CB 0.966 32.628 31.700 -0.062 0.000 0.855 28 V N 1.828 121.715 119.914 -0.044 0.000 2.530 28 V HA 0.321 4.432 4.120 -0.016 0.000 0.282 28 V C 1.562 177.641 176.094 -0.026 0.000 1.048 28 V CA -0.322 61.961 62.300 -0.029 0.000 0.997 28 V CB -0.348 31.461 31.823 -0.024 0.000 0.987 28 V HN 0.839 nan 8.190 nan 0.000 0.477 29 R N 3.614 124.102 120.500 -0.020 0.000 2.478 29 R HA -0.080 4.250 4.340 -0.016 0.000 0.281 29 R C 0.929 177.219 176.300 -0.016 0.000 0.939 29 R CA 0.864 56.954 56.100 -0.017 0.000 1.120 29 R CB -1.436 28.856 30.300 -0.012 0.000 0.885 29 R HN 1.070 nan 8.270 nan 0.000 0.415 30 N N -0.726 117.964 118.700 -0.017 0.000 2.741 30 N HA -0.177 4.554 4.740 -0.016 0.000 0.251 30 N C -0.687 174.813 175.510 -0.017 0.000 1.112 30 N CA 1.859 54.900 53.050 -0.015 0.000 0.750 30 N CB -0.957 37.523 38.487 -0.011 0.000 1.119 30 N HN 0.844 nan 8.380 nan 0.000 0.561 31 R N -0.448 120.039 120.500 -0.022 0.000 2.564 31 R HA 0.333 4.663 4.340 -0.016 0.000 0.284 31 R C 0.432 176.711 176.300 -0.034 0.000 1.031 31 R CA -0.123 55.962 56.100 -0.024 0.000 0.904 31 R CB 1.179 31.465 30.300 -0.022 0.000 1.199 31 R HN 0.185 nan 8.270 nan 0.000 0.443 32 S N 0.018 115.697 115.700 -0.035 0.000 2.634 32 S HA 0.026 4.486 4.470 -0.016 0.000 0.221 32 S C 0.442 175.008 174.600 -0.056 0.000 0.952 32 S CA -0.373 57.801 58.200 -0.044 0.000 0.930 32 S CB 0.105 63.283 63.200 -0.036 0.000 0.780 32 S HN 0.488 nan 8.310 nan 0.000 0.498 33 T N 2.857 117.379 114.554 -0.052 0.000 2.934 33 T HA 0.102 4.442 4.350 -0.016 0.000 0.306 33 T C 0.865 175.497 174.700 -0.114 0.000 1.042 33 T CA 0.083 62.149 62.100 -0.056 0.000 1.145 33 T CB 0.958 69.805 68.868 -0.034 0.000 0.982 33 T HN 0.437 nan 8.240 nan 0.000 0.544 34 Q N 0.726 120.441 119.800 -0.142 0.000 2.481 34 Q HA 0.209 4.539 4.340 -0.016 0.000 0.219 34 Q C -0.362 175.264 176.000 -0.623 0.000 0.920 34 Q CA 0.606 56.178 55.803 -0.384 0.000 0.915 34 Q CB 0.530 29.045 28.738 -0.372 0.000 1.057 34 Q HN 0.640 nan 8.270 nan 0.000 0.581 35 F N 1.109 120.993 119.950 -0.110 0.000 2.507 35 F HA 0.379 4.896 4.527 -0.016 0.000 0.325 35 F C -0.067 175.727 175.800 -0.011 0.000 1.116 35 F CA -0.953 57.008 58.000 -0.064 0.000 0.930 35 F CB 1.550 40.547 39.000 -0.005 0.000 1.146 35 F HN -0.194 nan 8.300 nan 0.000 0.447 36 Q N 2.919 122.818 119.800 0.165 0.000 2.235 36 Q HA 0.458 4.788 4.340 -0.016 0.000 0.250 36 Q C -0.789 175.305 176.000 0.157 0.000 0.909 36 Q CA -0.763 55.113 55.803 0.121 0.000 0.910 36 Q CB 1.985 30.764 28.738 0.069 0.000 1.223 36 Q HN 0.613 nan 8.270 nan 0.000 0.432 37 L N 2.290 123.590 121.223 0.128 0.000 2.385 37 L HA 0.231 4.561 4.340 -0.016 0.000 0.285 37 L C 0.230 177.157 176.870 0.095 0.000 1.125 37 L CA -0.489 54.425 54.840 0.124 0.000 0.890 37 L CB 0.317 42.441 42.059 0.107 0.000 1.251 37 L HN 0.634 nan 8.230 nan 0.000 0.445 38 A N 4.011 126.888 122.820 0.094 0.000 2.785 38 A HA 0.091 4.402 4.320 -0.016 0.000 0.294 38 A C 1.435 179.062 177.584 0.072 0.000 1.597 38 A CA -0.325 51.756 52.037 0.075 0.000 1.283 38 A CB -0.111 18.932 19.000 0.071 0.000 1.088 38 A HN 0.892 nan 8.150 nan 0.000 0.568 39 Q N 1.550 121.391 119.800 0.068 0.000 2.172 39 Q HA -0.219 4.112 4.340 -0.016 0.000 0.200 39 Q C 1.391 177.436 176.000 0.075 0.000 0.964 39 Q CA 1.553 57.401 55.803 0.074 0.000 0.855 39 Q CB -0.225 28.553 28.738 0.067 0.000 0.918 39 Q HN 0.834 nan 8.270 nan 0.000 0.444 40 Q N 0.594 120.429 119.800 0.059 0.000 2.046 40 Q HA -0.107 4.224 4.340 -0.016 0.000 0.200 40 Q C 1.838 177.879 176.000 0.069 0.000 0.975 40 Q CA 1.346 57.181 55.803 0.053 0.000 0.836 40 Q CB -0.079 28.680 28.738 0.034 0.000 0.896 40 Q HN 0.476 nan 8.270 nan 0.000 0.428 41 N N 0.505 119.246 118.700 0.068 0.000 2.205 41 N HA -0.136 4.594 4.740 -0.016 0.000 0.186 41 N C 1.599 177.175 175.510 0.109 0.000 1.015 41 N CA 1.330 54.428 53.050 0.079 0.000 0.862 41 N CB -0.112 38.413 38.487 0.064 0.000 0.986 41 N HN 0.293 nan 8.380 nan 0.000 0.429 42 M N -0.156 119.509 119.600 0.107 0.000 2.254 42 M HA 0.012 4.482 4.480 -0.016 0.000 0.265 42 M C 1.858 178.260 176.300 0.170 0.000 1.066 42 M CA 0.820 56.195 55.300 0.126 0.000 1.123 42 M CB -0.046 32.618 32.600 0.105 0.000 1.388 42 M HN 0.038 nan 8.290 nan 0.000 0.425 43 L N -0.439 120.890 121.223 0.176 0.000 2.093 43 L HA -0.120 4.210 4.340 -0.016 0.000 0.208 43 L C 2.764 179.763 176.870 0.215 0.000 1.085 43 L CA 0.974 55.962 54.840 0.245 0.000 0.755 43 L CB -0.684 41.486 42.059 0.184 0.000 0.904 43 L HN 0.278 nan 8.230 nan 0.000 0.435 44 A N -0.809 122.101 122.820 0.151 0.000 1.873 44 A HA -0.268 4.043 4.320 -0.016 0.000 0.215 44 A C 2.162 179.816 177.584 0.118 0.000 1.186 44 A CA 1.391 53.498 52.037 0.117 0.000 0.616 44 A CB -0.817 18.236 19.000 0.089 0.000 0.823 44 A HN 0.428 nan 8.150 nan 0.000 0.442 45 Y N 0.952 121.261 120.300 0.014 0.000 2.133 45 Y HA -0.164 4.386 4.550 0.000 0.000 0.287 45 Y C 2.688 178.555 175.900 -0.056 0.000 1.134 45 Y CA 2.460 60.542 58.100 -0.031 0.000 1.133 45 Y CB -0.501 37.931 38.460 -0.047 0.000 0.987 45 Y HN 0.291 nan 8.280 nan 0.000 0.502 46 T N -0.479 114.093 114.554 0.031 0.000 2.894 46 T HA -0.050 4.291 4.350 -0.016 0.000 0.258 46 T C 0.805 175.348 174.700 -0.261 0.000 1.043 46 T CA 1.282 63.252 62.100 -0.217 0.000 1.141 46 T CB -0.276 68.381 68.868 -0.351 0.000 0.873 46 T HN 0.188 nan 8.240 nan 0.000 0.449 47 F N 0.647 120.679 119.950 0.136 0.000 2.654 47 F HA 0.428 4.944 4.527 -0.018 0.000 0.303 47 F C 2.024 177.854 175.800 0.050 0.000 1.099 47 F CA -1.097 56.976 58.000 0.122 0.000 1.270 47 F CB -0.370 38.704 39.000 0.123 0.000 1.024 47 F HN 0.136 nan 8.300 nan 0.000 0.548 48 G N -0.055 108.832 108.800 0.145 0.000 2.462 48 G HA2 -0.196 3.755 3.960 -0.016 0.000 0.220 48 G HA3 -0.196 3.755 3.960 -0.016 0.000 0.220 48 G C 1.314 176.250 174.900 0.060 0.000 1.121 48 G CA 0.799 45.947 45.100 0.080 0.000 0.758 48 G HN 0.381 nan 8.290 nan 0.000 0.559 49 E N -0.981 119.257 120.200 0.064 0.000 2.603 49 E HA 0.301 4.641 4.350 -0.016 0.000 0.211 49 E C -0.957 175.691 176.600 0.080 0.000 0.995 49 E CA -0.103 56.327 56.400 0.050 0.000 0.990 49 E CB 1.574 31.284 29.700 0.016 0.000 1.036 49 E HN 0.140 nan 8.360 nan 0.000 0.475 50 V N 2.462 122.463 119.914 0.145 0.000 2.612 50 V HA 0.240 4.350 4.120 -0.016 0.000 0.301 50 V C -0.980 175.232 176.094 0.196 0.000 1.059 50 V CA -0.670 61.724 62.300 0.156 0.000 0.886 50 V CB 2.153 34.058 31.823 0.137 0.000 1.007 50 V HN 0.134 nan 8.190 nan 0.000 0.426 51 I N 6.677 127.322 120.570 0.125 0.000 2.330 51 I HA 0.388 4.549 4.170 -0.016 0.000 0.286 51 I C -2.400 173.813 176.117 0.159 0.000 1.025 51 I CA -2.676 58.675 61.300 0.085 0.000 1.197 51 I CB 1.608 39.637 38.000 0.048 0.000 1.358 51 I HN 0.339 nan 8.210 nan 0.000 0.467 52 P HA 0.120 nan 4.420 nan 0.000 0.264 52 P C 0.981 178.384 177.300 0.173 0.000 1.183 52 P CA 0.923 64.083 63.100 0.100 0.000 0.763 52 P CB 0.653 32.413 31.700 0.100 0.000 0.807 53 G N 1.790 110.653 108.800 0.105 0.000 2.241 53 G HA2 -0.293 3.657 3.960 -0.016 0.000 0.244 53 G HA3 -0.293 3.657 3.960 -0.016 0.000 0.244 53 G C 0.403 175.181 174.900 -0.204 0.000 0.998 53 G CA -0.227 44.887 45.100 0.024 0.000 0.621 53 G HN 0.480 nan 8.290 nan 0.000 0.519 54 F N 1.469 121.486 119.950 0.112 0.000 2.764 54 F HA 0.739 5.254 4.527 -0.020 0.000 0.310 54 F C 1.136 176.971 175.800 0.059 0.000 1.124 54 F CA 0.235 58.303 58.000 0.113 0.000 1.252 54 F CB 0.747 39.805 39.000 0.096 0.000 1.010 54 F HN 0.483 nan 8.300 nan 0.000 0.518 55 A N -0.208 122.687 122.820 0.125 0.000 3.458 55 A HA 0.685 4.995 4.320 -0.016 0.000 0.205 55 A C 0.144 177.734 177.584 0.010 0.000 1.060 55 A CA -0.205 51.870 52.037 0.063 0.000 0.829 55 A CB -0.124 18.894 19.000 0.030 0.000 1.419 55 A HN 0.084 nan 8.150 nan 0.000 0.644 56 S N -0.273 115.418 115.700 -0.014 0.000 2.558 56 S HA 0.308 4.768 4.470 -0.016 0.000 0.291 56 S C 1.178 175.763 174.600 -0.025 0.000 1.306 56 S CA 0.199 58.388 58.200 -0.019 0.000 1.056 56 S CB 0.782 63.970 63.200 -0.019 0.000 0.836 56 S HN 1.945 nan 8.310 nan 0.000 0.504 57 A N 3.903 126.708 122.820 -0.025 0.000 1.986 57 A HA 0.051 4.361 4.320 -0.016 0.000 0.220 57 A C 2.183 179.759 177.584 -0.013 0.000 1.171 57 A CA 1.875 53.893 52.037 -0.031 0.000 0.640 57 A CB -1.714 17.267 19.000 -0.032 0.000 0.811 57 A HN 1.200 nan 8.150 nan 0.000 0.451 58 G N 0.127 108.926 108.800 -0.002 0.000 2.414 58 G HA2 -0.176 3.774 3.960 -0.016 0.000 0.215 58 G HA3 -0.176 3.774 3.960 -0.016 0.000 0.215 58 G C 1.526 176.438 174.900 0.020 0.000 1.188 58 G CA 1.099 46.211 45.100 0.019 0.000 0.783 58 G HN 0.483 nan 8.290 nan 0.000 0.537 59 I N 1.219 121.773 120.570 -0.026 0.000 2.179 59 I HA -0.187 3.973 4.170 -0.016 0.000 0.242 59 I C 2.397 178.506 176.117 -0.012 0.000 1.088 59 I CA 1.039 62.289 61.300 -0.084 0.000 1.357 59 I CB -0.329 37.498 38.000 -0.288 0.000 1.051 59 I HN 0.058 nan 8.210 nan 0.000 0.409 60 N N 0.989 119.680 118.700 -0.013 0.000 2.272 60 N HA -0.116 4.614 4.740 -0.016 0.000 0.185 60 N C 1.601 177.122 175.510 0.019 0.000 1.014 60 N CA 1.537 54.588 53.050 0.002 0.000 0.870 60 N CB -0.445 38.029 38.487 -0.021 0.000 0.975 60 N HN 0.459 nan 8.380 nan 0.000 0.433 61 G N -0.864 107.953 108.800 0.027 0.000 3.192 61 G HA2 0.156 4.106 3.960 -0.016 0.000 0.239 61 G HA3 0.156 4.106 3.960 -0.016 0.000 0.239 61 G C 0.379 175.322 174.900 0.072 0.000 1.084 61 G CA -0.407 44.718 45.100 0.042 0.000 0.784 61 G HN 0.162 nan 8.290 nan 0.000 0.540 62 M N 1.351 121.008 119.600 0.095 0.000 2.248 62 M HA 0.189 4.660 4.480 -0.016 0.000 0.337 62 M C -0.300 176.100 176.300 0.167 0.000 1.121 62 M CA -0.431 54.951 55.300 0.137 0.000 1.155 62 M CB 0.636 33.345 32.600 0.181 0.000 1.514 62 M HN -0.011 nan 8.290 nan 0.000 0.452 63 D N 2.457 122.953 120.400 0.159 0.000 2.531 63 D HA -0.118 4.512 4.640 -0.016 0.000 0.239 63 D C 0.205 176.660 176.300 0.259 0.000 1.144 63 D CA 0.580 54.683 54.000 0.171 0.000 0.869 63 D CB 0.394 41.268 40.800 0.123 0.000 1.160 63 D HN 0.529 nan 8.370 nan 0.000 0.484 64 Y N 4.548 124.909 120.300 0.103 0.000 2.314 64 Y HA -0.005 4.534 4.550 -0.018 0.000 0.293 64 Y C 1.933 177.905 175.900 0.120 0.000 1.129 64 Y CA 1.165 59.345 58.100 0.133 0.000 1.201 64 Y CB 0.034 38.575 38.460 0.134 0.000 0.999 64 Y HN 0.457 nan 8.280 nan 0.000 0.541 65 R N -0.064 120.485 120.500 0.082 0.000 2.117 65 R HA -0.195 4.135 4.340 -0.016 0.000 0.243 65 R C 1.471 177.787 176.300 0.026 0.000 1.143 65 R CA 1.805 57.889 56.100 -0.026 0.000 0.968 65 R CB -0.219 30.076 30.300 -0.009 0.000 0.863 65 R HN 0.336 nan 8.270 nan 0.000 0.444 66 D N -0.539 119.925 120.400 0.107 0.000 2.213 66 D HA -0.046 4.584 4.640 -0.016 0.000 0.205 66 D C 1.923 178.344 176.300 0.202 0.000 0.961 66 D CA 0.563 54.636 54.000 0.121 0.000 0.853 66 D CB -0.032 40.848 40.800 0.133 0.000 0.967 66 D HN -0.026 nan 8.370 nan 0.000 0.496 67 V N 1.367 121.476 119.914 0.326 0.000 2.295 67 V HA -0.195 3.915 4.120 -0.016 0.000 0.246 67 V C 2.242 178.618 176.094 0.471 0.000 1.049 67 V CA 1.066 63.697 62.300 0.551 0.000 1.024 67 V CB -0.168 32.025 31.823 0.616 0.000 0.648 67 V HN 0.198 nan 8.190 nan 0.000 0.447 68 I N 0.943 121.625 120.570 0.187 0.000 2.617 68 I HA -0.026 4.135 4.170 -0.016 0.000 0.256 68 I C 2.469 178.655 176.117 0.115 0.000 1.167 68 I CA 1.620 62.990 61.300 0.117 0.000 1.469 68 I CB -1.675 36.244 38.000 -0.136 0.000 1.098 68 I HN 0.389 nan 8.210 nan 0.000 0.436 69 G N 0.312 109.151 108.800 0.065 0.000 2.650 69 G HA2 -0.215 3.735 3.960 -0.016 0.000 0.214 69 G HA3 -0.215 3.735 3.960 -0.016 0.000 0.214 69 G C 1.783 176.696 174.900 0.021 0.000 1.136 69 G CA 0.130 45.250 45.100 0.033 0.000 0.789 69 G HN 0.195 nan 8.290 nan 0.000 0.536 70 R N 1.245 121.758 120.500 0.021 0.000 2.075 70 R HA 0.016 4.346 4.340 -0.016 0.000 0.232 70 R C -0.193 176.045 176.300 -0.103 0.000 1.126 70 R CA 1.049 57.071 56.100 -0.131 0.000 0.963 70 R CB -1.140 28.915 30.300 -0.408 0.000 0.858 70 R HN 0.277 nan 8.270 nan 0.000 0.435 71 P HA -0.095 nan 4.420 nan 0.000 0.216 71 P C 1.242 178.564 177.300 0.035 0.000 1.153 71 P CA 0.938 64.048 63.100 0.017 0.000 0.848 71 P CB 0.026 31.792 31.700 0.110 0.000 0.787 72 V N 0.096 120.036 119.914 0.042 0.000 2.343 72 V HA -0.253 3.857 4.120 -0.016 0.000 0.247 72 V C 2.278 178.387 176.094 0.025 0.000 1.051 72 V CA 1.850 64.177 62.300 0.045 0.000 1.036 72 V CB -1.041 30.809 31.823 0.045 0.000 0.654 72 V HN 0.184 nan 8.190 nan 0.000 0.451 73 E N 0.056 120.253 120.200 -0.005 0.000 2.031 73 E HA -0.223 4.117 4.350 -0.016 0.000 0.193 73 E C 2.112 178.685 176.600 -0.046 0.000 0.994 73 E CA 1.458 57.839 56.400 -0.033 0.000 0.800 73 E CB -0.234 29.431 29.700 -0.059 0.000 0.752 73 E HN 0.548 nan 8.360 nan 0.000 0.447 74 N N 0.619 119.312 118.700 -0.011 0.000 2.149 74 N HA -0.147 4.583 4.740 -0.016 0.000 0.188 74 N C 1.574 177.101 175.510 0.028 0.000 1.019 74 N CA 1.277 54.380 53.050 0.088 0.000 0.857 74 N CB -0.331 38.271 38.487 0.193 0.000 0.997 74 N HN 0.152 nan 8.380 nan 0.000 0.426 75 A N 0.425 123.246 122.820 0.001 0.000 1.898 75 A HA -0.038 4.272 4.320 -0.016 0.000 0.216 75 A C 2.418 179.957 177.584 -0.074 0.000 1.181 75 A CA 1.115 53.146 52.037 -0.011 0.000 0.620 75 A CB -0.667 18.364 19.000 0.052 0.000 0.819 75 A HN 0.098 nan 8.150 nan 0.000 0.442 76 V N -0.146 119.749 119.914 -0.032 0.000 2.490 76 V HA -0.216 3.894 4.120 -0.016 0.000 0.250 76 V C 2.665 178.603 176.094 -0.260 0.000 1.061 76 V CA 2.387 64.661 62.300 -0.042 0.000 1.064 76 V CB -1.299 30.576 31.823 0.087 0.000 0.670 76 V HN 0.585 nan 8.190 nan 0.000 0.461 77 T N -0.701 113.675 114.554 -0.297 0.000 2.777 77 T HA -0.208 4.133 4.350 -0.016 0.000 0.266 77 T C 1.890 176.283 174.700 -0.512 0.000 1.040 77 T CA 1.686 63.487 62.100 -0.498 0.000 1.141 77 T CB -0.154 68.215 68.868 -0.832 0.000 0.868 77 T HN 0.601 nan 8.240 nan 0.000 0.444 78 E N 0.376 120.370 120.200 -0.343 0.000 2.051 78 E HA -0.123 4.217 4.350 -0.016 0.000 0.192 78 E C 2.491 178.926 176.600 -0.275 0.000 0.991 78 E CA 1.157 57.448 56.400 -0.181 0.000 0.799 78 E CB -0.424 29.274 29.700 -0.004 0.000 0.748 78 E HN 0.506 nan 8.360 nan 0.000 0.449 79 G N -0.082 108.392 108.800 -0.543 0.000 2.446 79 G HA2 -0.287 3.663 3.960 -0.016 0.000 0.217 79 G HA3 -0.287 3.663 3.960 -0.016 0.000 0.217 79 G C 1.616 176.063 174.900 -0.756 0.000 1.168 79 G CA 1.432 45.897 45.100 -1.058 0.000 0.771 79 G HN 0.278 nan 8.290 nan 0.000 0.551 80 T N -0.265 113.927 114.554 -0.602 0.000 2.833 80 T HA -0.113 4.227 4.350 -0.016 0.000 0.269 80 T C 1.970 176.536 174.700 -0.224 0.000 1.054 80 T CA 1.651 63.588 62.100 -0.272 0.000 1.135 80 T CB -0.270 68.488 68.868 -0.184 0.000 0.869 80 T HN 0.651 nan 8.240 nan 0.000 0.466 81 H N 0.473 119.305 119.070 -0.397 0.000 2.276 81 H HA -0.005 4.544 4.556 -0.012 0.000 0.301 81 H C 1.750 176.798 175.328 -0.467 0.000 1.073 81 H CA 1.582 57.361 56.048 -0.448 0.000 1.311 81 H CB -0.512 28.895 29.762 -0.593 0.000 1.379 81 H HN 0.280 nan 8.280 nan 0.000 0.494 82 F N -0.786 118.842 119.950 -0.538 0.000 2.293 82 F HA -0.009 4.507 4.527 -0.019 0.000 0.300 82 F C 1.125 176.327 175.800 -0.998 0.000 1.086 82 F CA 0.943 58.383 58.000 -0.933 0.000 1.375 82 F CB -0.120 38.176 39.000 -1.174 0.000 1.045 82 F HN 0.211 nan 8.300 nan 0.000 0.516 83 F N -2.037 117.909 119.950 -0.006 0.000 2.798 83 F HA 0.309 4.827 4.527 -0.016 0.000 0.328 83 F C 1.147 176.954 175.800 0.011 0.000 1.098 83 F CA -0.802 57.218 58.000 0.034 0.000 1.172 83 F CB -0.261 38.772 39.000 0.054 0.000 1.072 83 F HN -0.328 nan 8.300 nan 0.000 0.555 84 R N 0.571 121.109 120.500 0.064 0.000 3.750 84 R HA -0.281 4.050 4.340 -0.016 0.000 0.495 84 R C 0.570 176.933 176.300 0.104 0.000 0.241 84 R CA 1.664 57.791 56.100 0.046 0.000 1.551 84 R CB -1.310 29.002 30.300 0.019 0.000 0.956 84 R HN 0.086 nan 8.270 nan 0.000 0.584 85 D N 0.590 121.042 120.400 0.086 0.000 2.350 85 D HA -0.045 4.586 4.640 -0.016 0.000 0.216 85 D C 1.053 177.416 176.300 0.104 0.000 0.968 85 D CA 0.990 55.037 54.000 0.079 0.000 0.894 85 D CB -0.317 40.516 40.800 0.054 0.000 0.909 85 D HN 0.270 nan 8.370 nan 0.000 0.520 86 D N -0.194 120.302 120.400 0.160 0.000 2.224 86 D HA -0.106 4.525 4.640 -0.016 0.000 0.205 86 D C 0.606 177.010 176.300 0.173 0.000 0.965 86 D CA 0.091 54.217 54.000 0.209 0.000 0.852 86 D CB -0.216 40.772 40.800 0.312 0.000 0.947 86 D HN 0.166 nan 8.370 nan 0.000 0.494 87 F N 1.976 121.844 119.950 -0.136 0.000 2.506 87 F HA 0.347 4.866 4.527 -0.014 0.000 0.369 87 F C 0.515 176.137 175.800 -0.297 0.000 1.114 87 F CA -0.303 57.361 58.000 -0.561 0.000 1.121 87 F CB -0.187 38.584 39.000 -0.382 0.000 1.104 87 F HN -0.233 nan 8.300 nan 0.000 0.564 88 R N 5.530 125.618 120.500 -0.687 0.000 2.513 88 R HA 0.775 5.105 4.340 -0.016 0.000 0.301 88 R C -1.728 174.254 176.300 -0.530 0.000 0.968 88 R CA -0.253 55.539 56.100 -0.514 0.000 0.872 88 R CB 0.744 30.960 30.300 -0.140 0.000 1.177 88 R HN 1.120 nan 8.270 nan 0.000 0.444 89 V N -0.780 118.792 119.914 -0.570 0.000 2.769 89 V HA 0.716 4.827 4.120 -0.016 0.000 0.312 89 V C -0.442 175.566 176.094 -0.143 0.000 1.061 89 V CA -1.060 61.083 62.300 -0.263 0.000 0.931 89 V CB 2.164 33.864 31.823 -0.206 0.000 1.010 89 V HN 0.886 nan 8.190 nan 0.000 0.433 90 D N 2.471 122.829 120.400 -0.070 0.000 2.362 90 D HA 0.255 4.885 4.640 -0.016 0.000 0.242 90 D C 1.516 177.795 176.300 -0.034 0.000 1.132 90 D CA 0.943 54.915 54.000 -0.046 0.000 0.907 90 D CB 1.938 42.723 40.800 -0.026 0.000 1.195 90 D HN 0.923 nan 8.370 nan 0.000 0.429 91 S N 2.481 118.165 115.700 -0.027 0.000 2.374 91 S HA -0.245 4.215 4.470 -0.016 0.000 0.227 91 S C 1.513 176.111 174.600 -0.003 0.000 1.037 91 S CA 1.435 59.626 58.200 -0.014 0.000 1.024 91 S CB -0.315 62.878 63.200 -0.012 0.000 0.861 91 S HN 0.525 nan 8.310 nan 0.000 0.456 92 N N 1.582 120.281 118.700 -0.002 0.000 2.396 92 N HA 0.148 4.878 4.740 -0.016 0.000 0.180 92 N C 1.748 177.266 175.510 0.013 0.000 1.028 92 N CA 1.081 54.135 53.050 0.007 0.000 0.893 92 N CB -0.733 37.757 38.487 0.006 0.000 0.967 92 N HN 0.623 nan 8.380 nan 0.000 0.440 93 A N 1.190 124.016 122.820 0.011 0.000 1.874 93 A HA -0.043 4.267 4.320 -0.016 0.000 0.214 93 A C 2.108 179.711 177.584 0.031 0.000 1.189 93 A CA 1.003 53.053 52.037 0.023 0.000 0.615 93 A CB -0.191 18.822 19.000 0.022 0.000 0.830 93 A HN 0.156 nan 8.150 nan 0.000 0.443 94 K N -0.058 120.357 120.400 0.024 0.000 2.097 94 K HA -0.048 4.262 4.320 -0.016 0.000 0.206 94 K C 2.235 178.852 176.600 0.029 0.000 1.049 94 K CA 1.094 57.399 56.287 0.030 0.000 0.933 94 K CB -0.278 32.234 32.500 0.020 0.000 0.717 94 K HN 0.437 nan 8.250 nan 0.000 0.442 95 A N 1.868 124.701 122.820 0.023 0.000 1.898 95 A HA -0.164 4.146 4.320 -0.016 0.000 0.216 95 A C 2.088 179.694 177.584 0.036 0.000 1.181 95 A CA 1.247 53.299 52.037 0.024 0.000 0.620 95 A CB -0.298 18.714 19.000 0.020 0.000 0.819 95 A HN 0.069 nan 8.150 nan 0.000 0.442 96 K N 0.075 120.497 120.400 0.037 0.000 2.032 96 K HA -0.116 4.195 4.320 -0.016 0.000 0.209 96 K C 1.877 178.508 176.600 0.050 0.000 1.048 96 K CA 1.965 58.278 56.287 0.043 0.000 0.927 96 K CB -0.415 32.108 32.500 0.039 0.000 0.712 96 K HN 0.284 nan 8.250 nan 0.000 0.441 97 V N 0.961 120.905 119.914 0.051 0.000 2.446 97 V HA -0.113 3.998 4.120 -0.016 0.000 0.244 97 V C 2.499 178.633 176.094 0.066 0.000 1.039 97 V CA 1.457 63.793 62.300 0.059 0.000 1.045 97 V CB -0.468 31.393 31.823 0.064 0.000 0.681 97 V HN 0.388 nan 8.190 nan 0.000 0.459 98 A N 0.837 123.692 122.820 0.058 0.000 1.917 98 A HA -0.169 4.141 4.320 -0.016 0.000 0.219 98 A C 2.407 180.038 177.584 0.078 0.000 1.182 98 A CA 2.218 54.289 52.037 0.056 0.000 0.633 98 A CB -1.320 17.696 19.000 0.027 0.000 0.819 98 A HN 0.520 nan 8.150 nan 0.000 0.448 99 G N -0.373 108.475 108.800 0.080 0.000 2.459 99 G HA2 -0.289 3.661 3.960 -0.016 0.000 0.217 99 G HA3 -0.289 3.661 3.960 -0.016 0.000 0.217 99 G C 1.193 176.164 174.900 0.118 0.000 1.183 99 G CA 1.325 46.499 45.100 0.123 0.000 0.776 99 G HN 0.457 nan 8.290 nan 0.000 0.552 100 D N 0.317 120.761 120.400 0.073 0.000 2.144 100 D HA -0.048 4.582 4.640 -0.016 0.000 0.199 100 D C 2.485 178.794 176.300 0.014 0.000 0.984 100 D CA 0.394 54.416 54.000 0.036 0.000 0.834 100 D CB -0.173 40.647 40.800 0.033 0.000 0.955 100 D HN 0.364 nan 8.370 nan 0.000 0.465 101 I N -0.053 120.550 120.570 0.055 0.000 2.315 101 I HA -0.236 3.924 4.170 -0.016 0.000 0.248 101 I C 2.053 178.188 176.117 0.030 0.000 1.117 101 I CA 0.434 61.770 61.300 0.060 0.000 1.404 101 I CB -0.081 37.996 38.000 0.127 0.000 1.071 101 I HN -0.063 nan 8.210 nan 0.000 0.419 102 F N 1.876 121.751 119.950 -0.125 0.000 2.134 102 F HA -0.260 4.256 4.527 -0.017 0.000 0.299 102 F C 2.486 178.055 175.800 -0.385 0.000 1.097 102 F CA 2.131 60.004 58.000 -0.213 0.000 1.264 102 F CB -0.471 38.447 39.000 -0.137 0.000 1.001 102 F HN 0.121 nan 8.300 nan 0.000 0.479 103 E N 0.294 120.194 120.200 -0.500 0.000 2.051 103 E HA -0.215 4.125 4.350 -0.016 0.000 0.192 103 E C 2.342 178.547 176.600 -0.658 0.000 0.991 103 E CA 1.979 57.878 56.400 -0.836 0.000 0.799 103 E CB -0.398 29.130 29.700 -0.286 0.000 0.748 103 E HN 0.534 nan 8.360 nan 0.000 0.449 104 I N 0.460 120.827 120.570 -0.339 0.000 2.202 104 I HA -0.238 3.922 4.170 -0.016 0.000 0.242 104 I C 2.447 178.399 176.117 -0.275 0.000 1.091 104 I CA 0.719 61.872 61.300 -0.245 0.000 1.368 104 I CB -0.150 37.771 38.000 -0.131 0.000 1.058 104 I HN 0.083 nan 8.210 nan 0.000 0.410 105 V N -0.000 119.748 119.914 -0.277 0.000 2.307 105 V HA -0.259 3.851 4.120 -0.016 0.000 0.245 105 V C 2.552 178.506 176.094 -0.233 0.000 1.045 105 V CA 2.097 64.225 62.300 -0.288 0.000 1.024 105 V CB -0.497 31.111 31.823 -0.359 0.000 0.651 105 V HN 0.359 nan 8.190 nan 0.000 0.449 106 S N 0.218 115.725 115.700 -0.322 0.000 2.365 106 S HA -0.220 4.240 4.470 -0.016 0.000 0.225 106 S C 2.190 176.622 174.600 -0.280 0.000 1.039 106 S CA 1.901 59.920 58.200 -0.302 0.000 1.033 106 S CB -0.360 62.406 63.200 -0.724 0.000 0.887 106 S HN 0.626 nan 8.310 nan 0.000 0.447 107 S N 1.394 116.863 115.700 -0.385 0.000 2.419 107 S HA -0.012 4.448 4.470 -0.016 0.000 0.233 107 S C 2.125 176.687 174.600 -0.062 0.000 1.016 107 S CA 0.865 58.961 58.200 -0.174 0.000 0.974 107 S CB -0.374 62.727 63.200 -0.164 0.000 0.786 107 S HN 0.609 nan 8.310 nan 0.000 0.492 108 A N 1.106 123.859 122.820 -0.113 0.000 1.929 108 A HA 0.037 4.347 4.320 -0.016 0.000 0.216 108 A C 2.293 179.868 177.584 -0.015 0.000 1.176 108 A CA 1.044 53.040 52.037 -0.069 0.000 0.628 108 A CB -0.764 18.148 19.000 -0.148 0.000 0.816 108 A HN 0.327 nan 8.150 nan 0.000 0.444 109 V N 0.224 120.126 119.914 -0.019 0.000 2.252 109 V HA -0.372 3.739 4.120 -0.016 0.000 0.249 109 V C 2.654 178.787 176.094 0.064 0.000 1.056 109 V CA 2.503 64.843 62.300 0.066 0.000 1.022 109 V CB -0.805 31.064 31.823 0.076 0.000 0.641 109 V HN 0.590 nan 8.190 nan 0.000 0.445 110 M N -1.511 118.093 119.600 0.007 0.000 2.229 110 M HA -0.184 4.286 4.480 -0.016 0.000 0.264 110 M C 2.150 178.535 176.300 0.142 0.000 1.063 110 M CA 1.891 57.180 55.300 -0.019 0.000 1.114 110 M CB -0.432 31.952 32.600 -0.359 0.000 1.387 110 M HN 0.597 nan 8.290 nan 0.000 0.420 111 W N 2.056 123.323 121.300 -0.054 0.000 2.333 111 W HA -0.246 4.404 4.660 -0.017 0.000 0.316 111 W C 1.653 178.136 176.519 -0.059 0.000 1.215 111 W CA 1.868 59.200 57.345 -0.021 0.000 1.278 111 W CB -0.547 28.876 29.460 -0.062 0.000 1.154 111 W HN 0.277 nan 8.180 nan 0.000 0.486 112 N N 0.168 118.860 118.700 -0.013 0.000 2.166 112 N HA -0.153 4.577 4.740 -0.016 0.000 0.186 112 N C 1.772 177.146 175.510 -0.226 0.000 1.019 112 N CA 1.929 54.747 53.050 -0.387 0.000 0.856 112 N CB -1.141 36.626 38.487 -1.201 0.000 0.993 112 N HN 0.070 nan 8.380 nan 0.000 0.426 113 C N 0.462 119.755 119.300 -0.011 0.000 2.429 113 C HA -0.009 4.442 4.460 -0.016 0.000 0.277 113 C C 2.803 177.927 174.990 0.224 0.000 1.262 113 C CA 0.727 59.823 59.018 0.130 0.000 1.733 113 C CB -1.263 26.378 27.740 -0.166 0.000 2.010 113 C HN 0.493 nan 8.230 nan 0.000 0.483 114 A N 0.477 123.371 122.820 0.124 0.000 1.902 114 A HA 0.074 4.384 4.320 -0.016 0.000 0.217 114 A C 2.365 180.012 177.584 0.105 0.000 1.181 114 A CA 2.060 54.156 52.037 0.099 0.000 0.623 114 A CB -0.905 18.086 19.000 -0.015 0.000 0.818 114 A HN 0.572 nan 8.150 nan 0.000 0.443 115 A N -0.250 122.541 122.820 -0.048 0.000 1.883 115 A HA -0.203 4.108 4.320 -0.016 0.000 0.217 115 A C 2.257 179.895 177.584 0.090 0.000 1.186 115 A CA 1.912 53.932 52.037 -0.028 0.000 0.624 115 A CB -0.531 18.413 19.000 -0.094 0.000 0.822 115 A HN 0.548 nan 8.150 nan 0.000 0.444 116 R N -1.346 119.238 120.500 0.140 0.000 2.073 116 R HA -0.190 4.141 4.340 -0.016 0.000 0.234 116 R C 2.220 178.692 176.300 0.287 0.000 1.134 116 R CA 1.797 57.964 56.100 0.112 0.000 0.952 116 R CB -0.442 29.884 30.300 0.044 0.000 0.850 116 R HN 0.832 nan 8.270 nan 0.000 0.433 117 W N 1.763 123.243 121.300 0.300 0.000 2.335 117 W HA -0.220 4.429 4.660 -0.018 0.000 0.311 117 W C 1.023 177.641 176.519 0.165 0.000 1.213 117 W CA 1.580 59.117 57.345 0.321 0.000 1.274 117 W CB -0.442 29.163 29.460 0.242 0.000 1.148 117 W HN 0.187 nan 8.180 nan 0.000 0.498 118 N N 0.544 119.401 118.700 0.261 0.000 2.244 118 N HA -0.144 4.587 4.740 -0.016 0.000 0.183 118 N C 1.900 177.419 175.510 0.014 0.000 1.016 118 N CA 1.826 54.931 53.050 0.093 0.000 0.866 118 N CB -0.851 37.728 38.487 0.153 0.000 0.980 118 N HN 0.039 nan 8.380 nan 0.000 0.430 119 S N 1.358 117.088 115.700 0.050 0.000 2.351 119 S HA -0.110 4.350 4.470 -0.016 0.000 0.220 119 S C 1.936 176.537 174.600 0.002 0.000 1.035 119 S CA 0.695 58.913 58.200 0.029 0.000 1.031 119 S CB -0.511 62.711 63.200 0.035 0.000 0.928 119 S HN 0.219 nan 8.310 nan 0.000 0.433 120 L N 1.793 123.033 121.223 0.029 0.000 1.978 120 L HA -0.155 4.175 4.340 -0.016 0.000 0.218 120 L C 2.216 178.982 176.870 -0.173 0.000 1.075 120 L CA 1.901 56.722 54.840 -0.030 0.000 0.767 120 L CB -0.627 41.426 42.059 -0.010 0.000 0.890 120 L HN 0.210 nan 8.230 nan 0.000 0.434 121 M N -1.440 117.964 119.600 -0.326 0.000 2.255 121 M HA -0.185 4.285 4.480 -0.016 0.000 0.259 121 M C 2.205 178.401 176.300 -0.173 0.000 1.071 121 M CA 1.337 56.430 55.300 -0.345 0.000 1.074 121 M CB -1.237 31.119 32.600 -0.407 0.000 1.384 121 M HN 0.234 nan 8.290 nan 0.000 0.415 122 V N -1.511 118.339 119.914 -0.106 0.000 3.471 122 V HA 0.199 4.310 4.120 -0.016 0.000 0.258 122 V C 1.565 177.635 176.094 -0.040 0.000 1.192 122 V CA 1.293 63.562 62.300 -0.052 0.000 1.116 122 V CB 0.504 32.318 31.823 -0.015 0.000 0.792 122 V HN 0.677 nan 8.190 nan 0.000 0.459 123 G N -0.493 108.279 108.800 -0.046 0.000 2.211 123 G HA2 -0.141 3.810 3.960 -0.016 0.000 0.201 123 G HA3 -0.141 3.810 3.960 -0.016 0.000 0.201 123 G C 0.204 175.096 174.900 -0.014 0.000 0.997 123 G CA 0.072 45.154 45.100 -0.032 0.000 0.652 123 G HN 0.420 nan 8.290 nan 0.000 0.500 124 E N 0.585 120.781 120.200 -0.007 0.000 3.218 124 E HA 0.541 4.881 4.350 -0.016 0.000 0.265 124 E C 1.377 177.989 176.600 0.021 0.000 1.393 124 E CA 0.275 56.679 56.400 0.008 0.000 1.160 124 E CB -0.243 29.464 29.700 0.012 0.000 1.272 124 E HN 0.398 nan 8.360 nan 0.000 0.720 125 G N -0.677 108.145 108.800 0.036 0.000 2.525 125 G HA2 0.113 4.063 3.960 -0.016 0.000 0.287 125 G HA3 0.113 4.063 3.960 -0.016 0.000 0.287 125 G C -1.057 173.939 174.900 0.160 0.000 1.350 125 G CA -0.598 44.546 45.100 0.073 0.000 1.039 125 G HN 0.446 nan 8.290 nan 0.000 0.513 126 W N 1.658 122.930 121.300 -0.046 0.000 2.309 126 W HA 0.425 5.078 4.660 -0.011 0.000 0.332 126 W C 0.415 176.929 176.519 -0.009 0.000 0.962 126 W CA -1.015 56.304 57.345 -0.044 0.000 1.497 126 W CB 0.418 29.837 29.460 -0.069 0.000 1.308 126 W HN 0.448 nan 8.180 nan 0.000 0.384 127 R N 2.334 122.631 120.500 -0.339 0.000 2.698 127 R HA -0.015 4.316 4.340 -0.016 0.000 0.266 127 R C 0.484 176.581 176.300 -0.339 0.000 1.026 127 R CA 0.976 56.926 56.100 -0.251 0.000 1.102 127 R CB 0.880 31.075 30.300 -0.175 0.000 0.978 127 R HN 0.402 nan 8.270 nan 0.000 0.436 128 S N 1.985 117.597 115.700 -0.146 0.000 2.511 128 S HA 0.110 4.571 4.470 -0.016 0.000 0.214 128 S C -0.309 174.249 174.600 -0.070 0.000 0.997 128 S CA -0.146 58.005 58.200 -0.083 0.000 0.908 128 S CB 0.587 63.777 63.200 -0.015 0.000 0.803 128 S HN 0.534 nan 8.310 nan 0.000 0.504 129 Q N 1.692 121.454 119.800 -0.063 0.000 2.330 129 Q HA 0.495 4.825 4.340 -0.016 0.000 0.269 129 Q C -2.896 173.099 176.000 -0.009 0.000 1.022 129 Q CA -2.333 53.444 55.803 -0.043 0.000 0.796 129 Q CB 1.301 30.027 28.738 -0.019 0.000 1.271 129 Q HN 0.074 nan 8.270 nan 0.000 0.450 130 P HA 0.125 nan 4.420 nan 0.000 0.272 130 P C -0.181 176.970 177.300 -0.249 0.000 1.223 130 P CA -0.347 62.652 63.100 -0.169 0.000 0.784 130 P CB 0.610 32.155 31.700 -0.259 0.000 0.923 131 R N 1.625 121.972 120.500 -0.256 0.000 2.458 131 R HA 0.177 4.507 4.340 -0.016 0.000 0.303 131 R C -0.523 175.581 176.300 -0.326 0.000 1.013 131 R CA 0.319 56.319 56.100 -0.167 0.000 1.026 131 R CB -1.479 28.765 30.300 -0.094 0.000 0.948 131 R HN 0.434 nan 8.270 nan 0.000 0.417 132 Y N 0.128 120.496 120.300 0.113 0.000 2.446 132 Y HA 0.331 4.870 4.550 -0.018 0.000 0.345 132 Y C 0.682 176.751 175.900 0.281 0.000 0.984 132 Y CA -0.806 57.406 58.100 0.188 0.000 1.058 132 Y CB 2.126 40.689 38.460 0.173 0.000 1.220 132 Y HN 0.726 nan 8.280 nan 0.000 0.455 133 S N 4.314 120.183 115.700 0.282 0.000 2.546 133 S HA 0.042 4.502 4.470 -0.016 0.000 0.290 133 S C 0.224 174.726 174.600 -0.164 0.000 1.262 133 S CA -0.647 57.604 58.200 0.085 0.000 1.083 133 S CB 0.122 63.353 63.200 0.053 0.000 0.859 133 S HN 0.748 nan 8.310 nan 0.000 0.495 134 R N 4.121 124.391 120.500 -0.384 0.000 2.585 134 R HA 0.140 4.470 4.340 -0.016 0.000 0.275 134 R C -2.295 173.566 176.300 -0.732 0.000 1.018 134 R CA -1.044 54.439 56.100 -1.028 0.000 1.072 134 R CB -0.072 29.833 30.300 -0.658 0.000 0.953 134 R HN 0.502 nan 8.270 nan 0.000 0.419 135 P HA 0.061 nan 4.420 nan 0.000 0.275 135 P C 0.122 177.232 177.300 -0.316 0.000 1.228 135 P CA -0.198 62.649 63.100 -0.422 0.000 0.786 135 P CB 1.172 32.705 31.700 -0.278 0.000 0.927 136 T N -0.857 113.590 114.554 -0.179 0.000 3.044 136 T HA 0.105 4.446 4.350 -0.016 0.000 0.250 136 T C 0.806 175.436 174.700 -0.116 0.000 1.081 136 T CA -0.058 61.958 62.100 -0.141 0.000 1.040 136 T CB -0.364 68.445 68.868 -0.097 0.000 0.962 136 T HN 0.094 nan 8.240 nan 0.000 0.506 137 L N 3.199 124.367 121.223 -0.091 0.000 2.503 137 L HA 0.316 4.647 4.340 -0.016 0.000 0.287 137 L C 0.608 177.402 176.870 -0.126 0.000 1.252 137 L CA 0.010 54.807 54.840 -0.071 0.000 0.835 137 L CB 0.576 42.642 42.059 0.011 0.000 1.099 137 L HN 0.296 nan 8.230 nan 0.000 0.516 138 S N 4.452 120.092 115.700 -0.100 0.000 2.430 138 S HA 0.393 4.854 4.470 -0.016 0.000 0.282 138 S C -2.270 172.246 174.600 -0.141 0.000 1.186 138 S CA -1.209 56.926 58.200 -0.108 0.000 1.060 138 S CB 0.032 63.188 63.200 -0.074 0.000 0.966 138 S HN 0.511 nan 8.310 nan 0.000 0.501 139 P HA 0.144 nan 4.420 nan 0.000 0.262 139 P C -0.956 176.258 177.300 -0.143 0.000 1.182 139 P CA 0.228 63.205 63.100 -0.205 0.000 0.761 139 P CB 0.680 32.273 31.700 -0.178 0.000 0.795 140 S N 3.474 119.086 115.700 -0.146 0.000 2.543 140 S HA 0.452 4.912 4.470 -0.016 0.000 0.271 140 S C -2.254 172.298 174.600 -0.080 0.000 1.148 140 S CA -1.485 56.661 58.200 -0.090 0.000 0.914 140 S CB 1.246 64.409 63.200 -0.061 0.000 1.096 140 S HN 0.049 nan 8.310 nan 0.000 0.471 141 P HA -0.064 nan 4.420 nan 0.000 0.218 141 P C 0.895 178.184 177.300 -0.018 0.000 1.146 141 P CA 1.053 64.134 63.100 -0.032 0.000 0.813 141 P CB 0.088 31.778 31.700 -0.017 0.000 0.778 142 R N -0.956 119.532 120.500 -0.019 0.000 2.323 142 R HA 0.086 4.417 4.340 -0.016 0.000 0.198 142 R C 1.424 177.729 176.300 0.009 0.000 0.988 142 R CA 0.463 56.557 56.100 -0.011 0.000 1.041 142 R CB -0.137 30.153 30.300 -0.017 0.000 0.926 142 R HN 0.303 nan 8.270 nan 0.000 0.476 143 R N 0.626 121.141 120.500 0.024 0.000 2.468 143 R HA 0.127 4.457 4.340 -0.016 0.000 0.280 143 R C 0.098 176.538 176.300 0.233 0.000 0.963 143 R CA -0.064 56.099 56.100 0.105 0.000 1.083 143 R CB 0.481 30.833 30.300 0.087 0.000 1.200 143 R HN 0.247 nan 8.270 nan 0.000 0.541 144 Q N 1.070 120.950 119.800 0.132 0.000 2.394 144 Q HA 0.245 4.575 4.340 -0.016 0.000 0.248 144 Q C -0.140 175.937 176.000 0.127 0.000 0.992 144 Q CA -0.051 55.858 55.803 0.177 0.000 0.888 144 Q CB 1.663 30.438 28.738 0.060 0.000 1.257 144 Q HN 0.011 nan 8.270 nan 0.000 0.462 145 V N -2.377 117.610 119.914 0.121 0.000 2.962 145 V HA 0.918 5.029 4.120 -0.016 0.000 0.313 145 V C -1.102 174.937 176.094 -0.092 0.000 1.099 145 V CA -1.128 61.174 62.300 0.003 0.000 0.971 145 V CB 1.739 33.566 31.823 0.007 0.000 1.028 145 V HN 0.796 nan 8.190 nan 0.000 0.430 146 A N 2.738 125.455 122.820 -0.172 0.000 2.304 146 A HA 0.813 5.124 4.320 -0.016 0.000 0.323 146 A C -0.458 177.132 177.584 0.010 0.000 1.195 146 A CA -0.688 51.222 52.037 -0.212 0.000 0.826 146 A CB 1.456 20.144 19.000 -0.520 0.000 1.184 146 A HN 1.345 nan 8.150 nan 0.000 0.496 147 V N 4.291 124.262 119.914 0.096 0.000 2.368 147 V HA 0.222 4.332 4.120 -0.016 0.000 0.266 147 V C -0.237 176.064 176.094 0.346 0.000 1.045 147 V CA 0.056 62.468 62.300 0.187 0.000 0.899 147 V CB 0.404 32.345 31.823 0.197 0.000 1.006 147 V HN 0.678 nan 8.190 nan 0.000 0.470 148 L N 4.793 126.143 121.223 0.212 0.000 2.264 148 L HA 0.448 4.778 4.340 -0.016 0.000 0.287 148 L C 0.505 177.421 176.870 0.076 0.000 1.039 148 L CA -0.482 54.478 54.840 0.200 0.000 0.829 148 L CB 0.750 42.909 42.059 0.167 0.000 1.211 148 L HN 0.487 nan 8.230 nan 0.000 0.427 149 N N 4.705 123.446 118.700 0.069 0.000 2.423 149 N HA 0.122 4.852 4.740 -0.016 0.000 0.275 149 N C -0.596 174.845 175.510 -0.115 0.000 1.283 149 N CA 0.203 53.240 53.050 -0.022 0.000 0.932 149 N CB 0.384 38.845 38.487 -0.044 0.000 1.185 149 N HN 0.499 nan 8.380 nan 0.000 0.483 150 L N 5.337 126.444 121.223 -0.194 0.000 2.371 150 L HA 0.423 4.753 4.340 -0.016 0.000 0.272 150 L C -1.716 174.945 176.870 -0.349 0.000 1.124 150 L CA -1.629 52.934 54.840 -0.462 0.000 0.816 150 L CB 1.059 42.925 42.059 -0.321 0.000 1.129 150 L HN 0.395 nan 8.230 nan 0.000 0.448 151 P HA 0.237 nan 4.420 nan 0.000 0.281 151 P C -0.953 176.302 177.300 -0.074 0.000 1.264 151 P CA -0.859 62.097 63.100 -0.239 0.000 0.824 151 P CB 0.692 32.224 31.700 -0.280 0.000 1.092 152 R N 0.969 121.462 120.500 -0.011 0.000 2.537 152 R HA 0.069 4.399 4.340 -0.016 0.000 0.281 152 R C 0.938 177.276 176.300 0.063 0.000 0.988 152 R CA 1.430 57.552 56.100 0.037 0.000 1.077 152 R CB -0.513 29.808 30.300 0.035 0.000 0.932 152 R HN 0.840 nan 8.270 nan 0.000 0.409 153 S N 1.225 116.977 115.700 0.087 0.000 3.018 153 S HA -0.222 4.238 4.470 -0.016 0.000 0.274 153 S C 0.113 174.788 174.600 0.124 0.000 1.300 153 S CA 0.677 58.931 58.200 0.089 0.000 1.179 153 S CB -1.802 61.439 63.200 0.067 0.000 1.427 153 S HN 0.537 nan 8.310 nan 0.000 0.668 154 F N 2.847 122.770 119.950 -0.046 0.000 2.490 154 F HA 0.557 5.076 4.527 -0.014 0.000 0.336 154 F C 0.523 176.310 175.800 -0.022 0.000 1.178 154 F CA 0.300 58.258 58.000 -0.070 0.000 1.301 154 F CB 0.758 39.668 39.000 -0.149 0.000 1.175 154 F HN 0.308 nan 8.300 nan 0.000 0.593 155 D N 5.191 125.176 120.400 -0.692 0.000 2.469 155 D HA 0.081 4.712 4.640 -0.016 0.000 0.251 155 D C 0.823 176.528 176.300 -0.991 0.000 1.173 155 D CA -0.541 53.082 54.000 -0.628 0.000 0.882 155 D CB 0.422 40.939 40.800 -0.471 0.000 1.129 155 D HN 0.659 nan 8.370 nan 0.000 0.549 156 W N 3.329 124.351 121.300 -0.464 0.000 2.364 156 W HA -0.125 4.525 4.660 -0.017 0.000 0.281 156 W C 0.578 176.973 176.519 -0.207 0.000 1.219 156 W CA 0.176 57.364 57.345 -0.262 0.000 1.220 156 W CB -1.041 28.431 29.460 0.021 0.000 1.127 156 W HN 0.158 nan 8.180 nan 0.000 0.556 157 V N 2.872 122.235 119.914 -0.918 0.000 2.688 157 V HA -0.343 3.767 4.120 -0.016 0.000 0.256 157 V C 2.930 178.857 176.094 -0.279 0.000 1.084 157 V CA 2.608 64.492 62.300 -0.694 0.000 1.103 157 V CB -1.123 30.205 31.823 -0.824 0.000 0.688 157 V HN 0.423 nan 8.190 nan 0.000 0.480 158 S N -0.435 115.074 115.700 -0.318 0.000 2.453 158 S HA -0.054 4.407 4.470 -0.016 0.000 0.231 158 S C 1.851 176.487 174.600 0.060 0.000 1.005 158 S CA 0.927 59.041 58.200 -0.143 0.000 0.949 158 S CB -0.474 62.607 63.200 -0.199 0.000 0.774 158 S HN 0.556 nan 8.310 nan 0.000 0.510 159 L N 0.493 121.806 121.223 0.149 0.000 2.127 159 L HA 0.058 4.388 4.340 -0.016 0.000 0.211 159 L C 1.131 178.108 176.870 0.178 0.000 1.089 159 L CA 0.704 55.703 54.840 0.266 0.000 0.757 159 L CB -0.677 41.591 42.059 0.347 0.000 0.899 159 L HN 0.313 nan 8.230 nan 0.000 0.434 160 L N 0.126 121.431 121.223 0.137 0.000 2.464 160 L HA 0.099 4.429 4.340 -0.016 0.000 0.264 160 L C 0.350 177.262 176.870 0.070 0.000 1.199 160 L CA -0.536 54.370 54.840 0.110 0.000 0.818 160 L CB 0.708 42.830 42.059 0.106 0.000 1.102 160 L HN -0.105 nan 8.230 nan 0.000 0.473 161 V N -0.036 119.911 119.914 0.056 0.000 2.901 161 V HA 0.009 4.119 4.120 -0.016 0.000 0.307 161 V C -1.764 174.345 176.094 0.026 0.000 1.084 161 V CA -0.901 61.420 62.300 0.034 0.000 1.184 161 V CB -0.090 31.745 31.823 0.020 0.000 0.941 161 V HN 0.661 nan 8.190 nan 0.000 0.493 162 P HA -0.109 nan 4.420 nan 0.000 0.216 162 P C 1.381 178.687 177.300 0.010 0.000 1.150 162 P CA 1.698 64.806 63.100 0.013 0.000 0.837 162 P CB 0.128 31.837 31.700 0.014 0.000 0.786 163 E N -0.761 119.445 120.200 0.011 0.000 2.153 163 E HA -0.112 4.228 4.350 -0.016 0.000 0.194 163 E C 1.935 178.542 176.600 0.011 0.000 0.988 163 E CA 1.393 57.798 56.400 0.009 0.000 0.811 163 E CB -0.907 28.798 29.700 0.008 0.000 0.746 163 E HN 0.211 nan 8.360 nan 0.000 0.466 164 S N 0.605 116.313 115.700 0.015 0.000 2.446 164 S HA -0.068 4.392 4.470 -0.016 0.000 0.225 164 S C 1.729 176.335 174.600 0.009 0.000 1.016 164 S CA 0.453 58.663 58.200 0.018 0.000 0.943 164 S CB -0.029 63.192 63.200 0.034 0.000 0.786 164 S HN 0.268 nan 8.310 nan 0.000 0.508 165 Q N 0.837 120.637 119.800 0.000 0.000 2.291 165 Q HA -0.066 4.264 4.340 -0.016 0.000 0.205 165 Q C 1.725 177.717 176.000 -0.012 0.000 0.970 165 Q CA 0.862 56.651 55.803 -0.022 0.000 0.876 165 Q CB -0.082 28.637 28.738 -0.032 0.000 0.935 165 Q HN 0.632 nan 8.270 nan 0.000 0.455 166 E N -0.011 120.190 120.200 0.001 0.000 2.076 166 E HA -0.104 4.236 4.350 -0.016 0.000 0.190 166 E C 2.126 178.739 176.600 0.021 0.000 0.979 166 E CA 0.792 57.197 56.400 0.009 0.000 0.807 166 E CB 0.144 29.850 29.700 0.010 0.000 0.761 166 E HN 0.067 nan 8.360 nan 0.000 0.454 167 V N 1.787 121.712 119.914 0.020 0.000 2.324 167 V HA -0.297 3.813 4.120 -0.016 0.000 0.250 167 V C 2.228 178.351 176.094 0.049 0.000 1.060 167 V CA 1.701 64.016 62.300 0.025 0.000 1.042 167 V CB -0.404 31.422 31.823 0.005 0.000 0.650 167 V HN 0.289 nan 8.190 nan 0.000 0.450 168 I N -0.792 119.799 120.570 0.036 0.000 2.353 168 I HA -0.128 4.032 4.170 -0.016 0.000 0.248 168 I C 2.631 178.807 176.117 0.098 0.000 1.119 168 I CA 1.068 62.408 61.300 0.068 0.000 1.417 168 I CB -0.332 37.666 38.000 -0.003 0.000 1.078 168 I HN 0.289 nan 8.210 nan 0.000 0.421 169 E N 0.922 121.147 120.200 0.042 0.000 2.107 169 E HA -0.218 4.122 4.350 -0.016 0.000 0.191 169 E C 1.938 178.562 176.600 0.041 0.000 0.982 169 E CA 1.057 57.471 56.400 0.023 0.000 0.809 169 E CB 0.086 29.786 29.700 -0.001 0.000 0.756 169 E HN 0.466 nan 8.360 nan 0.000 0.459 170 E N -0.564 119.675 120.200 0.066 0.000 2.047 170 E HA -0.170 4.170 4.350 -0.016 0.000 0.191 170 E C 1.996 178.661 176.600 0.107 0.000 0.987 170 E CA 0.703 57.144 56.400 0.068 0.000 0.799 170 E CB -0.227 29.514 29.700 0.068 0.000 0.752 170 E HN 0.136 nan 8.360 nan 0.000 0.449 171 F N 1.849 121.791 119.950 -0.013 0.000 2.063 171 F HA -0.241 4.276 4.527 -0.016 0.000 0.298 171 F C 2.167 177.960 175.800 -0.012 0.000 1.109 171 F CA 1.907 59.900 58.000 -0.010 0.000 1.212 171 F CB -0.176 38.813 39.000 -0.018 0.000 0.973 171 F HN -0.113 nan 8.300 nan 0.000 0.480 172 R N -0.110 120.295 120.500 -0.158 0.000 2.189 172 R HA 0.031 4.361 4.340 -0.016 0.000 0.218 172 R C 2.412 178.608 176.300 -0.174 0.000 1.074 172 R CA 0.759 56.701 56.100 -0.264 0.000 0.991 172 R CB -0.644 29.588 30.300 -0.113 0.000 0.883 172 R HN 0.394 nan 8.270 nan 0.000 0.457 173 A N 0.843 123.606 122.820 -0.094 0.000 1.908 173 A HA -0.108 4.202 4.320 -0.016 0.000 0.218 173 A C 2.349 179.882 177.584 -0.085 0.000 1.181 173 A CA 1.813 53.810 52.037 -0.065 0.000 0.627 173 A CB -1.091 17.893 19.000 -0.026 0.000 0.818 173 A HN 0.450 nan 8.150 nan 0.000 0.445 174 G N -0.282 108.452 108.800 -0.111 0.000 2.418 174 G HA2 -0.134 3.816 3.960 -0.016 0.000 0.217 174 G HA3 -0.134 3.816 3.960 -0.016 0.000 0.217 174 G C 1.540 176.345 174.900 -0.158 0.000 1.158 174 G CA 1.001 46.034 45.100 -0.111 0.000 0.771 174 G HN 0.439 nan 8.290 nan 0.000 0.545 175 L N -0.534 120.529 121.223 -0.268 0.000 2.093 175 L HA 0.043 4.374 4.340 -0.016 0.000 0.208 175 L C 2.980 179.770 176.870 -0.134 0.000 1.085 175 L CA 0.745 55.444 54.840 -0.233 0.000 0.755 175 L CB -0.329 41.534 42.059 -0.328 0.000 0.904 175 L HN 0.138 nan 8.230 nan 0.000 0.435 176 R N 1.029 121.457 120.500 -0.119 0.000 2.096 176 R HA -0.167 4.163 4.340 -0.016 0.000 0.235 176 R C 2.236 178.501 176.300 -0.057 0.000 1.127 176 R CA 1.329 57.383 56.100 -0.078 0.000 0.968 176 R CB -0.068 30.192 30.300 -0.067 0.000 0.861 176 R HN 0.356 nan 8.270 nan 0.000 0.440 177 K N -0.329 120.038 120.400 -0.056 0.000 2.574 177 K HA -0.103 4.208 4.320 -0.016 0.000 0.193 177 K C -0.026 176.553 176.600 -0.034 0.000 1.035 177 K CA 1.395 57.659 56.287 -0.038 0.000 0.982 177 K CB 0.299 32.780 32.500 -0.032 0.000 0.795 177 K HN 0.147 nan 8.250 nan 0.000 0.491 178 D N 0.642 121.017 120.400 -0.042 0.000 2.501 178 D HA 0.087 4.717 4.640 -0.016 0.000 0.224 178 D C 0.068 176.350 176.300 -0.031 0.000 1.202 178 D CA 0.330 54.311 54.000 -0.032 0.000 0.829 178 D CB 0.878 41.659 40.800 -0.031 0.000 1.023 178 D HN 0.455 nan 8.370 nan 0.000 0.499 179 G N 1.732 110.511 108.800 -0.035 0.000 2.246 179 G HA2 -0.265 3.686 3.960 -0.016 0.000 0.273 179 G HA3 -0.265 3.686 3.960 -0.016 0.000 0.273 179 G C 0.013 174.893 174.900 -0.033 0.000 1.055 179 G CA 0.296 45.377 45.100 -0.031 0.000 0.851 179 G HN 0.307 nan 8.290 nan 0.000 0.500 180 L N -1.205 119.990 121.223 -0.047 0.000 2.393 180 L HA 0.909 5.240 4.340 -0.016 0.000 0.260 180 L C 0.672 177.500 176.870 -0.070 0.000 1.002 180 L CA -0.674 54.136 54.840 -0.049 0.000 0.818 180 L CB 2.232 44.259 42.059 -0.052 0.000 1.369 180 L HN 0.295 nan 8.230 nan 0.000 0.412 181 G N 0.397 109.165 108.800 -0.054 0.000 2.714 181 G HA2 0.675 4.625 3.960 -0.016 0.000 0.292 181 G HA3 0.675 4.625 3.960 -0.016 0.000 0.292 181 G C -1.789 173.089 174.900 -0.036 0.000 1.308 181 G CA -0.431 44.632 45.100 -0.061 0.000 0.964 181 G HN 0.335 nan 8.290 nan 0.000 0.484 182 L N 1.223 122.431 121.223 -0.025 0.000 2.594 182 L HA 0.428 4.758 4.340 -0.016 0.000 0.245 182 L C -2.208 174.694 176.870 0.053 0.000 1.460 182 L CA -1.554 53.318 54.840 0.053 0.000 0.865 182 L CB 0.890 43.014 42.059 0.108 0.000 1.131 182 L HN 0.182 nan 8.230 nan 0.000 0.506 183 P HA 0.138 nan 4.420 nan 0.000 0.263 183 P C -0.651 176.681 177.300 0.054 0.000 1.175 183 P CA 0.402 63.519 63.100 0.029 0.000 0.761 183 P CB 0.415 32.142 31.700 0.045 0.000 0.794 184 T N -0.964 113.565 114.554 -0.042 0.000 2.856 184 T HA 0.587 4.928 4.350 -0.016 0.000 0.283 184 T C 0.221 174.890 174.700 -0.051 0.000 1.008 184 T CA -0.592 61.474 62.100 -0.057 0.000 0.997 184 T CB 2.031 70.662 68.868 -0.396 0.000 0.992 184 T HN 0.256 nan 8.240 nan 0.000 0.454 185 S N 1.025 116.793 115.700 0.112 0.000 4.150 185 S HA 0.758 5.218 4.470 -0.016 0.000 0.193 185 S C -0.247 174.510 174.600 0.262 0.000 1.010 185 S CA -0.184 58.099 58.200 0.138 0.000 1.650 185 S CB 0.814 64.124 63.200 0.184 0.000 0.823 185 S HN 1.075 nan 8.310 nan 0.000 0.794 186 T N 2.283 117.044 114.554 0.346 0.000 3.159 186 T HA 0.541 4.881 4.350 -0.016 0.000 0.343 186 T C -3.063 171.804 174.700 0.278 0.000 1.364 186 T CA -1.191 61.148 62.100 0.398 0.000 1.102 186 T CB 1.567 70.655 68.868 0.368 0.000 1.263 186 T HN 0.393 nan 8.240 nan 0.000 0.477 187 P HA 0.343 nan 4.420 nan 0.000 0.274 187 P C 0.004 177.295 177.300 -0.015 0.000 1.260 187 P CA -0.015 63.085 63.100 -0.001 0.000 0.793 187 P CB 0.820 32.302 31.700 -0.364 0.000 1.048 188 D N -0.757 119.587 120.400 -0.092 0.000 2.149 188 D HA 0.047 4.677 4.640 -0.016 0.000 0.201 188 D C 0.634 176.910 176.300 -0.040 0.000 0.972 188 D CA 1.186 55.176 54.000 -0.016 0.000 0.835 188 D CB -0.023 40.830 40.800 0.088 0.000 0.966 188 D HN 0.207 nan 8.370 nan 0.000 0.476 189 L N -0.489 120.643 121.223 -0.152 0.000 2.409 189 L HA 0.621 4.951 4.340 -0.016 0.000 0.262 189 L C -1.842 174.895 176.870 -0.223 0.000 0.992 189 L CA -0.739 54.019 54.840 -0.137 0.000 0.817 189 L CB 2.131 44.139 42.059 -0.085 0.000 1.350 189 L HN -0.126 nan 8.230 nan 0.000 0.411 190 A N 3.751 126.497 122.820 -0.124 0.000 2.371 190 A HA 0.732 5.042 4.320 -0.016 0.000 0.311 190 A C -1.419 176.129 177.584 -0.061 0.000 1.068 190 A CA -0.509 51.457 52.037 -0.119 0.000 0.744 190 A CB 1.837 20.817 19.000 -0.033 0.000 1.239 190 A HN 0.401 nan 8.150 nan 0.000 0.435 191 V N 3.511 123.381 119.914 -0.075 0.000 2.364 191 V HA 0.446 4.557 4.120 -0.016 0.000 0.272 191 V C 0.285 176.389 176.094 0.016 0.000 1.036 191 V CA -0.281 62.023 62.300 0.008 0.000 0.880 191 V CB 0.785 32.653 31.823 0.074 0.000 0.991 191 V HN 0.874 nan 8.190 nan 0.000 0.460 192 V N 3.593 123.516 119.914 0.015 0.000 2.732 192 V HA 0.664 4.775 4.120 -0.016 0.000 0.310 192 V C 0.050 176.132 176.094 -0.020 0.000 1.053 192 V CA -0.948 61.355 62.300 0.005 0.000 0.957 192 V CB 1.732 33.567 31.823 0.020 0.000 1.018 192 V HN 0.392 nan 8.190 nan 0.000 0.452 193 V N 3.860 123.764 119.914 -0.017 0.000 2.572 193 V HA 0.107 4.218 4.120 -0.016 0.000 0.291 193 V C 0.489 176.541 176.094 -0.070 0.000 1.039 193 V CA -0.114 62.171 62.300 -0.026 0.000 1.055 193 V CB 0.882 32.696 31.823 -0.014 0.000 0.969 193 V HN 0.782 nan 8.190 nan 0.000 0.482 194 L N 9.698 130.857 121.223 -0.106 0.000 2.559 194 L HA 0.250 4.581 4.340 -0.016 0.000 0.274 194 L C -2.068 174.727 176.870 -0.125 0.000 1.205 194 L CA -0.679 54.048 54.840 -0.188 0.000 0.907 194 L CB 0.252 42.165 42.059 -0.243 0.000 1.153 194 L HN 0.455 nan 8.230 nan 0.000 0.490 195 P HA 0.082 nan 4.420 nan 0.000 0.272 195 P C 0.161 177.339 177.300 -0.202 0.000 1.223 195 P CA -0.177 62.807 63.100 -0.192 0.000 0.784 195 P CB 0.510 32.015 31.700 -0.324 0.000 0.923 196 E N 0.949 121.046 120.200 -0.173 0.000 2.077 196 E HA -0.239 4.101 4.350 -0.016 0.000 0.193 196 E C 1.452 177.979 176.600 -0.122 0.000 0.989 196 E CA 1.378 57.710 56.400 -0.113 0.000 0.800 196 E CB -0.212 29.436 29.700 -0.087 0.000 0.746 196 E HN 0.528 nan 8.360 nan 0.000 0.452 197 E N 0.058 120.105 120.200 -0.255 0.000 2.208 197 E HA -0.204 4.137 4.350 -0.016 0.000 0.202 197 E C 1.160 177.770 176.600 0.017 0.000 1.014 197 E CA 1.286 57.542 56.400 -0.240 0.000 0.819 197 E CB -0.167 29.173 29.700 -0.600 0.000 0.735 197 E HN 0.291 nan 8.360 nan 0.000 0.469 198 F N -0.313 119.659 119.950 0.035 0.000 2.682 198 F HA 0.262 4.780 4.527 -0.015 0.000 0.308 198 F C 1.343 177.181 175.800 0.063 0.000 1.093 198 F CA -0.324 57.729 58.000 0.088 0.000 1.244 198 F CB -0.200 38.846 39.000 0.078 0.000 1.052 198 F HN -0.064 nan 8.300 nan 0.000 0.573 199 Q N 0.023 119.913 119.800 0.150 0.000 2.488 199 Q HA -0.053 4.278 4.340 -0.016 0.000 0.211 199 Q C 1.527 177.594 176.000 0.111 0.000 0.967 199 Q CA 0.565 56.421 55.803 0.089 0.000 0.926 199 Q CB -0.071 28.682 28.738 0.026 0.000 0.992 199 Q HN 0.346 nan 8.270 nan 0.000 0.506 200 N N 0.259 119.047 118.700 0.146 0.000 2.171 200 N HA 0.004 4.734 4.740 -0.016 0.000 0.212 200 N C -0.929 174.675 175.510 0.156 0.000 1.184 200 N CA 0.057 53.182 53.050 0.125 0.000 0.888 200 N CB 0.750 39.294 38.487 0.095 0.000 1.038 200 N HN 0.120 nan 8.380 nan 0.000 0.517 201 D N 0.849 121.394 120.400 0.242 0.000 2.255 201 D HA 0.056 4.687 4.640 -0.016 0.000 0.249 201 D C 1.208 177.633 176.300 0.208 0.000 1.078 201 D CA -0.048 54.089 54.000 0.228 0.000 0.896 201 D CB 1.302 42.277 40.800 0.291 0.000 1.194 201 D HN 0.305 nan 8.370 nan 0.000 0.429 202 E N 1.158 121.404 120.200 0.078 0.000 2.276 202 E HA -0.089 4.251 4.350 -0.016 0.000 0.193 202 E C 1.806 178.394 176.600 -0.020 0.000 0.983 202 E CA 0.249 56.677 56.400 0.046 0.000 0.861 202 E CB -0.329 29.384 29.700 0.022 0.000 0.817 202 E HN 0.496 nan 8.360 nan 0.000 0.485 203 M N -0.451 119.055 119.600 -0.156 0.000 2.331 203 M HA -0.098 4.373 4.480 -0.016 0.000 0.260 203 M C 1.163 177.282 176.300 -0.301 0.000 1.072 203 M CA 1.678 56.809 55.300 -0.282 0.000 1.065 203 M CB -0.844 31.456 32.600 -0.499 0.000 1.392 203 M HN 0.065 nan 8.290 nan 0.000 0.427 204 W N 0.955 122.228 121.300 -0.045 0.000 2.905 204 W HA 0.142 4.793 4.660 -0.014 0.000 0.251 204 W C 1.959 178.382 176.519 -0.160 0.000 1.305 204 W CA -0.051 57.198 57.345 -0.160 0.000 1.465 204 W CB 0.039 29.442 29.460 -0.095 0.000 1.122 204 W HN 0.172 nan 8.180 nan 0.000 0.659 205 R N 0.350 120.901 120.500 0.086 0.000 2.397 205 R HA 0.111 4.442 4.340 -0.016 0.000 0.241 205 R C -0.173 176.137 176.300 0.017 0.000 0.914 205 R CA 0.147 56.279 56.100 0.055 0.000 1.071 205 R CB 0.156 30.496 30.300 0.067 0.000 1.116 205 R HN 0.197 nan 8.270 nan 0.000 0.524 206 E N 2.123 122.327 120.200 0.008 0.000 2.146 206 E HA 0.115 4.456 4.350 -0.016 0.000 0.282 206 E C -0.720 175.917 176.600 0.061 0.000 0.989 206 E CA -0.217 56.200 56.400 0.027 0.000 0.799 206 E CB 1.286 31.004 29.700 0.031 0.000 1.088 206 E HN 0.113 nan 8.360 nan 0.000 0.397 207 E N 2.876 123.092 120.200 0.027 0.000 2.373 207 E HA 0.170 4.511 4.350 -0.016 0.000 0.267 207 E C 0.254 176.883 176.600 0.048 0.000 1.032 207 E CA -0.230 56.177 56.400 0.012 0.000 0.889 207 E CB 0.810 30.473 29.700 -0.062 0.000 0.984 207 E HN 0.459 nan 8.360 nan 0.000 0.425 208 I N -1.347 119.258 120.570 0.058 0.000 2.577 208 I HA 0.419 4.579 4.170 -0.016 0.000 0.300 208 I C 0.798 176.911 176.117 -0.008 0.000 0.990 208 I CA -0.573 60.734 61.300 0.012 0.000 1.283 208 I CB 1.590 39.561 38.000 -0.048 0.000 1.411 208 I HN 0.483 nan 8.210 nan 0.000 0.515 209 A N 3.825 126.645 122.820 -0.001 0.000 2.067 209 A HA 0.577 4.888 4.320 -0.016 0.000 0.217 209 A C 1.096 178.698 177.584 0.029 0.000 1.156 209 A CA 0.837 52.884 52.037 0.017 0.000 0.683 209 A CB -0.710 18.298 19.000 0.014 0.000 0.808 209 A HN 1.313 nan 8.150 nan 0.000 0.455 210 G N -2.275 106.533 108.800 0.014 0.000 2.321 210 G HA2 0.379 4.329 3.960 -0.016 0.000 0.298 210 G HA3 0.379 4.329 3.960 -0.016 0.000 0.298 210 G C -1.068 173.840 174.900 0.013 0.000 1.385 210 G CA -0.914 44.212 45.100 0.043 0.000 0.856 210 G HN 0.245 nan 8.290 nan 0.000 0.584 211 L N 2.468 123.724 121.223 0.055 0.000 2.719 211 L HA 0.293 4.624 4.340 -0.016 0.000 0.236 211 L C 1.499 178.388 176.870 0.032 0.000 1.285 211 L CA -0.364 54.487 54.840 0.019 0.000 1.222 211 L CB -0.231 41.850 42.059 0.037 0.000 1.493 211 L HN 0.775 nan 8.230 nan 0.000 0.415 212 T N -3.877 110.680 114.554 0.005 0.000 2.795 212 T HA 0.075 4.415 4.350 -0.016 0.000 0.314 212 T C 1.508 176.197 174.700 -0.017 0.000 1.069 212 T CA -0.532 61.569 62.100 0.002 0.000 1.071 212 T CB 1.248 70.109 68.868 -0.012 0.000 0.988 212 T HN 0.275 nan 8.240 nan 0.000 0.543 213 R N 1.174 121.667 120.500 -0.011 0.000 2.083 213 R HA -0.057 4.273 4.340 -0.016 0.000 0.237 213 R C -0.592 175.678 176.300 -0.051 0.000 1.137 213 R CA 1.704 57.790 56.100 -0.023 0.000 0.951 213 R CB -1.967 28.326 30.300 -0.012 0.000 0.851 213 R HN 0.574 nan 8.270 nan 0.000 0.434 214 P HA -0.102 nan 4.420 nan 0.000 0.216 214 P C 0.724 177.956 177.300 -0.114 0.000 1.153 214 P CA 1.344 64.400 63.100 -0.074 0.000 0.858 214 P CB -0.105 31.558 31.700 -0.061 0.000 0.789 215 N N -0.981 117.647 118.700 -0.120 0.000 2.207 215 N HA -0.082 4.648 4.740 -0.016 0.000 0.182 215 N C 1.776 177.144 175.510 -0.236 0.000 1.020 215 N CA 0.892 53.828 53.050 -0.190 0.000 0.858 215 N CB -0.702 37.685 38.487 -0.168 0.000 0.991 215 N HN 0.279 nan 8.380 nan 0.000 0.427 216 Q N 0.591 120.295 119.800 -0.161 0.000 2.118 216 Q HA -0.154 4.176 4.340 -0.016 0.000 0.211 216 Q C 2.002 177.902 176.000 -0.166 0.000 0.998 216 Q CA 1.357 57.070 55.803 -0.150 0.000 0.872 216 Q CB -0.252 28.438 28.738 -0.081 0.000 0.925 216 Q HN 0.419 nan 8.270 nan 0.000 0.414 217 I N -0.116 120.368 120.570 -0.142 0.000 2.286 217 I HA -0.241 3.919 4.170 -0.016 0.000 0.245 217 I C 2.240 178.245 176.117 -0.187 0.000 1.104 217 I CA 0.377 61.599 61.300 -0.131 0.000 1.397 217 I CB -0.197 37.745 38.000 -0.097 0.000 1.072 217 I HN 0.206 nan 8.210 nan 0.000 0.417 218 L N 0.561 121.637 121.223 -0.245 0.000 2.012 218 L HA -0.233 4.098 4.340 -0.016 0.000 0.210 218 L C 2.223 178.818 176.870 -0.458 0.000 1.073 218 L CA 2.067 56.713 54.840 -0.323 0.000 0.748 218 L CB -0.511 41.333 42.059 -0.357 0.000 0.891 218 L HN 0.074 nan 8.230 nan 0.000 0.431 219 L N -0.567 120.291 121.223 -0.608 0.000 2.056 219 L HA -0.115 4.215 4.340 -0.016 0.000 0.207 219 L C 2.770 179.458 176.870 -0.303 0.000 1.078 219 L CA 1.962 56.355 54.840 -0.745 0.000 0.749 219 L CB -1.249 40.369 42.059 -0.734 0.000 0.901 219 L HN 0.584 nan 8.230 nan 0.000 0.433 220 S N -1.663 113.920 115.700 -0.195 0.000 2.496 220 S HA 0.029 4.489 4.470 -0.016 0.000 0.224 220 S C 1.909 176.530 174.600 0.035 0.000 0.996 220 S CA 0.497 58.665 58.200 -0.053 0.000 0.927 220 S CB -0.581 62.590 63.200 -0.048 0.000 0.774 220 S HN 0.334 nan 8.310 nan 0.000 0.524 221 G N 0.639 109.394 108.800 -0.075 0.000 2.813 221 G HA2 0.375 4.325 3.960 -0.016 0.000 0.209 221 G HA3 0.375 4.325 3.960 -0.016 0.000 0.209 221 G C 1.413 176.196 174.900 -0.196 0.000 1.150 221 G CA 0.316 45.325 45.100 -0.151 0.000 0.785 221 G HN 0.663 nan 8.290 nan 0.000 0.535 222 A N 1.073 123.874 122.820 -0.032 0.000 1.972 222 A HA -0.051 4.260 4.320 -0.016 0.000 0.219 222 A C 2.118 179.812 177.584 0.183 0.000 1.169 222 A CA 1.591 53.706 52.037 0.129 0.000 0.635 222 A CB -0.729 18.500 19.000 0.380 0.000 0.810 222 A HN 0.751 nan 8.150 nan 0.000 0.446 223 Y N 0.011 120.371 120.300 0.100 0.000 2.298 223 Y HA -0.227 4.313 4.550 -0.017 0.000 0.287 223 Y C 1.955 177.929 175.900 0.123 0.000 1.164 223 Y CA 1.670 59.810 58.100 0.065 0.000 1.229 223 Y CB -0.779 37.575 38.460 -0.178 0.000 0.977 223 Y HN 0.403 nan 8.280 nan 0.000 0.538 224 Q N 0.568 120.004 119.800 -0.606 0.000 2.297 224 Q HA -0.059 4.271 4.340 -0.016 0.000 0.204 224 Q C 2.010 177.995 176.000 -0.025 0.000 0.962 224 Q CA 1.215 56.818 55.803 -0.334 0.000 0.879 224 Q CB -0.093 28.398 28.738 -0.412 0.000 0.947 224 Q HN 0.633 nan 8.270 nan 0.000 0.462 225 R N -0.291 120.233 120.500 0.039 0.000 2.153 225 R HA -0.014 4.317 4.340 -0.016 0.000 0.218 225 R C 1.227 177.712 176.300 0.307 0.000 1.072 225 R CA 0.681 56.850 56.100 0.115 0.000 0.990 225 R CB 0.111 30.456 30.300 0.075 0.000 0.889 225 R HN 0.110 nan 8.270 nan 0.000 0.452 226 L N 0.511 121.924 121.223 0.317 0.000 2.616 226 L HA 0.123 4.454 4.340 -0.016 0.000 0.229 226 L C 0.482 177.520 176.870 0.279 0.000 1.110 226 L CA 0.452 55.502 54.840 0.350 0.000 0.884 226 L CB -0.019 42.210 42.059 0.283 0.000 1.115 226 L HN 0.022 nan 8.230 nan 0.000 0.481 227 Q N 0.253 120.220 119.800 0.278 0.000 2.349 227 Q HA 0.279 4.609 4.340 -0.016 0.000 0.287 227 Q C 1.200 177.313 176.000 0.188 0.000 1.044 227 Q CA 0.937 56.902 55.803 0.270 0.000 0.918 227 Q CB 0.254 29.168 28.738 0.294 0.000 1.242 227 Q HN 0.390 nan 8.270 nan 0.000 0.405 228 G N 2.452 111.343 108.800 0.150 0.000 2.179 228 G HA2 -0.327 3.623 3.960 -0.016 0.000 0.257 228 G HA3 -0.327 3.623 3.960 -0.016 0.000 0.257 228 G C 0.467 175.414 174.900 0.078 0.000 1.010 228 G CA 0.593 45.752 45.100 0.098 0.000 0.736 228 G HN 0.716 nan 8.290 nan 0.000 0.513 229 R N -1.514 119.038 120.500 0.088 0.000 2.539 229 R HA 0.291 4.621 4.340 -0.016 0.000 0.342 229 R C 0.340 176.652 176.300 0.020 0.000 0.941 229 R CA 0.029 56.150 56.100 0.035 0.000 1.146 229 R CB 1.253 31.563 30.300 0.017 0.000 1.541 229 R HN 0.281 nan 8.270 nan 0.000 0.525 230 V N 2.268 122.218 119.914 0.060 0.000 2.539 230 V HA 0.223 4.334 4.120 -0.016 0.000 0.292 230 V C 0.213 176.336 176.094 0.048 0.000 1.045 230 V CA -0.646 61.685 62.300 0.051 0.000 0.945 230 V CB 1.811 33.687 31.823 0.089 0.000 0.993 230 V HN 0.059 nan 8.190 nan 0.000 0.464 231 Q N 3.910 123.726 119.800 0.028 0.000 2.214 231 Q HA 0.320 4.650 4.340 -0.016 0.000 0.251 231 Q C -1.768 174.254 176.000 0.037 0.000 0.936 231 Q CA -2.025 53.794 55.803 0.027 0.000 0.894 231 Q CB 1.579 30.321 28.738 0.007 0.000 1.252 231 Q HN 0.361 nan 8.270 nan 0.000 0.448 232 P HA -0.179 nan 4.420 nan 0.000 0.217 232 P C 1.040 178.349 177.300 0.015 0.000 1.151 232 P CA 1.720 64.848 63.100 0.048 0.000 0.849 232 P CB 0.172 31.898 31.700 0.043 0.000 0.787 233 G N -0.622 108.181 108.800 0.006 0.000 2.534 233 G HA2 -0.190 3.760 3.960 -0.016 0.000 0.217 233 G HA3 -0.190 3.760 3.960 -0.016 0.000 0.217 233 G C 1.312 176.206 174.900 -0.010 0.000 1.128 233 G CA 0.302 45.397 45.100 -0.008 0.000 0.784 233 G HN 0.310 nan 8.290 nan 0.000 0.542 234 E N -0.337 119.863 120.200 -0.001 0.000 2.474 234 E HA 0.113 4.453 4.350 -0.016 0.000 0.194 234 E C 0.229 176.830 176.600 0.001 0.000 1.041 234 E CA -0.418 55.981 56.400 -0.002 0.000 0.874 234 E CB 0.271 29.970 29.700 -0.001 0.000 0.914 234 E HN 0.237 nan 8.360 nan 0.000 0.498 235 I N 2.029 122.597 120.570 -0.003 0.000 2.494 235 I HA -0.061 4.099 4.170 -0.016 0.000 0.289 235 I C 1.190 177.288 176.117 -0.032 0.000 1.106 235 I CA 0.683 61.967 61.300 -0.026 0.000 1.369 235 I CB 0.514 38.468 38.000 -0.076 0.000 1.410 235 I HN 0.008 nan 8.210 nan 0.000 0.523 236 S N 5.986 121.682 115.700 -0.006 0.000 2.559 236 S HA 0.314 4.775 4.470 -0.016 0.000 0.226 236 S C 0.048 174.716 174.600 0.114 0.000 1.030 236 S CA -0.308 57.919 58.200 0.045 0.000 0.956 236 S CB 0.570 63.805 63.200 0.058 0.000 0.900 236 S HN 0.443 nan 8.310 nan 0.000 0.510 237 L N 1.460 122.680 121.223 -0.005 0.000 2.676 237 L HA 0.757 5.088 4.340 -0.016 0.000 0.262 237 L C -1.336 175.361 176.870 -0.289 0.000 0.932 237 L CA -0.498 54.254 54.840 -0.146 0.000 0.932 237 L CB 1.468 43.373 42.059 -0.257 0.000 1.355 237 L HN 0.208 nan 8.230 nan 0.000 0.421 238 A N 4.406 126.967 122.820 -0.431 0.000 2.317 238 A HA 0.883 5.193 4.320 -0.016 0.000 0.327 238 A C -1.195 175.831 177.584 -0.930 0.000 1.178 238 A CA -0.508 51.100 52.037 -0.715 0.000 0.817 238 A CB 1.423 19.853 19.000 -0.950 0.000 1.189 238 A HN 0.544 nan 8.150 nan 0.000 0.489 239 V N 1.160 120.536 119.914 -0.896 0.000 2.656 239 V HA 0.729 4.839 4.120 -0.016 0.000 0.307 239 V C 0.245 175.770 176.094 -0.948 0.000 1.051 239 V CA -0.391 61.321 62.300 -0.980 0.000 0.893 239 V CB 1.691 32.825 31.823 -1.148 0.000 0.999 239 V HN 1.225 nan 8.190 nan 0.000 0.426 240 A N 4.296 126.674 122.820 -0.737 0.000 2.287 240 A HA 0.884 5.194 4.320 -0.016 0.000 0.317 240 A C -1.055 176.239 177.584 -0.484 0.000 1.220 240 A CA -0.310 51.485 52.037 -0.403 0.000 0.835 240 A CB 0.411 19.404 19.000 -0.012 0.000 1.180 240 A HN 0.584 nan 8.150 nan 0.000 0.500 241 F N 1.501 121.386 119.950 -0.108 0.000 2.399 241 F HA 0.553 5.072 4.527 -0.014 0.000 0.334 241 F C 0.693 176.595 175.800 0.170 0.000 1.097 241 F CA -0.028 57.954 58.000 -0.030 0.000 1.076 241 F CB 1.874 40.710 39.000 -0.272 0.000 1.162 241 F HN 0.412 nan 8.300 nan 0.000 0.495 242 K N 2.730 123.449 120.400 0.531 0.000 2.652 242 K HA 0.210 4.521 4.320 -0.016 0.000 0.249 242 K C 0.503 177.277 176.600 0.290 0.000 0.986 242 K CA -0.712 55.782 56.287 0.346 0.000 0.867 242 K CB 2.346 34.972 32.500 0.211 0.000 1.201 242 K HN 0.599 nan 8.250 nan 0.000 0.450 243 R N 1.099 121.691 120.500 0.154 0.000 2.120 243 R HA -0.064 4.266 4.340 -0.016 0.000 0.234 243 R C 0.442 176.617 176.300 -0.209 0.000 1.123 243 R CA 1.536 57.449 56.100 -0.310 0.000 0.975 243 R CB 0.254 30.388 30.300 -0.277 0.000 0.866 243 R HN 0.675 nan 8.270 nan 0.000 0.446 244 S N -1.375 114.292 115.700 -0.055 0.000 2.570 244 S HA 0.495 4.955 4.470 -0.016 0.000 0.270 244 S C -0.748 173.859 174.600 0.011 0.000 1.149 244 S CA -1.171 57.007 58.200 -0.037 0.000 0.837 244 S CB 1.854 65.029 63.200 -0.041 0.000 1.124 244 S HN 0.051 nan 8.310 nan 0.000 0.465 245 L N 1.325 122.552 121.223 0.007 0.000 2.322 245 L HA 0.779 5.109 4.340 -0.016 0.000 0.269 245 L C 0.074 176.951 176.870 0.011 0.000 1.012 245 L CA -1.088 53.761 54.840 0.014 0.000 0.815 245 L CB 1.446 43.497 42.059 -0.013 0.000 1.295 245 L HN 0.614 nan 8.230 nan 0.000 0.438 246 R N -0.244 120.267 120.500 0.018 0.000 2.740 246 R HA 0.228 4.558 4.340 -0.016 0.000 0.273 246 R C 0.626 176.943 176.300 0.028 0.000 0.998 246 R CA -0.307 55.805 56.100 0.021 0.000 0.900 246 R CB 1.853 32.170 30.300 0.029 0.000 1.223 246 R HN 0.779 nan 8.270 nan 0.000 0.466 247 S N 0.335 116.055 115.700 0.033 0.000 2.383 247 S HA -0.192 4.268 4.470 -0.016 0.000 0.229 247 S C 1.115 175.802 174.600 0.145 0.000 1.030 247 S CA 1.966 60.200 58.200 0.057 0.000 1.002 247 S CB -0.210 63.024 63.200 0.057 0.000 0.829 247 S HN 0.709 nan 8.310 nan 0.000 0.467 248 D N 0.994 121.465 120.400 0.119 0.000 2.269 248 D HA -0.122 4.508 4.640 -0.016 0.000 0.208 248 D C 1.555 177.976 176.300 0.202 0.000 0.963 248 D CA 0.497 54.584 54.000 0.146 0.000 0.864 248 D CB -0.474 40.364 40.800 0.063 0.000 0.936 248 D HN 0.478 nan 8.370 nan 0.000 0.505 249 R N 0.225 120.812 120.500 0.146 0.000 2.426 249 R HA 0.294 4.624 4.340 -0.016 0.000 0.263 249 R C 1.415 177.791 176.300 0.126 0.000 0.961 249 R CA -0.148 56.031 56.100 0.132 0.000 1.086 249 R CB 0.256 30.611 30.300 0.092 0.000 1.186 249 R HN 0.258 nan 8.270 nan 0.000 0.537 250 L N -1.348 119.931 121.223 0.094 0.000 2.513 250 L HA 0.103 4.433 4.340 -0.016 0.000 0.222 250 L C 1.042 177.874 176.870 -0.062 0.000 1.096 250 L CA 0.491 55.299 54.840 -0.053 0.000 0.857 250 L CB -0.024 41.745 42.059 -0.484 0.000 1.026 250 L HN 0.160 nan 8.230 nan 0.000 0.469 251 Y N -0.305 120.062 120.300 0.112 0.000 2.544 251 Y HA -0.045 4.495 4.550 -0.016 0.000 0.286 251 Y C 2.747 178.731 175.900 0.140 0.000 1.141 251 Y CA 0.402 58.574 58.100 0.120 0.000 1.299 251 Y CB 0.052 38.556 38.460 0.074 0.000 1.030 251 Y HN 0.164 nan 8.280 nan 0.000 0.543 252 Q N 1.305 121.244 119.800 0.233 0.000 2.016 252 Q HA -0.122 4.209 4.340 -0.016 0.000 0.200 252 Q C -0.836 175.260 176.000 0.160 0.000 0.978 252 Q CA 1.500 57.428 55.803 0.207 0.000 0.833 252 Q CB -1.160 27.683 28.738 0.175 0.000 0.895 252 Q HN 0.274 nan 8.270 nan 0.000 0.427 253 P HA -0.135 nan 4.420 nan 0.000 0.216 253 P C 1.743 178.836 177.300 -0.344 0.000 1.153 253 P CA 0.731 63.802 63.100 -0.048 0.000 0.844 253 P CB -0.281 31.448 31.700 0.049 0.000 0.787 254 L N -0.755 120.381 121.223 -0.145 0.000 2.013 254 L HA -0.202 4.128 4.340 -0.016 0.000 0.212 254 L C 2.585 179.403 176.870 -0.087 0.000 1.073 254 L CA 1.900 56.666 54.840 -0.124 0.000 0.753 254 L CB -1.811 40.256 42.059 0.014 0.000 0.890 254 L HN -0.111 nan 8.230 nan 0.000 0.432 255 Y N 0.034 120.322 120.300 -0.020 0.000 2.163 255 Y HA -0.228 4.312 4.550 -0.016 0.000 0.288 255 Y C 2.634 178.525 175.900 -0.015 0.000 1.136 255 Y CA 2.094 60.208 58.100 0.024 0.000 1.147 255 Y CB -0.124 38.388 38.460 0.086 0.000 0.987 255 Y HN 0.380 nan 8.280 nan 0.000 0.509 256 E N 0.304 120.465 120.200 -0.066 0.000 2.072 256 E HA -0.103 4.237 4.350 -0.016 0.000 0.190 256 E C 2.262 178.726 176.600 -0.226 0.000 0.982 256 E CA 1.250 57.618 56.400 -0.053 0.000 0.803 256 E CB -0.546 29.262 29.700 0.180 0.000 0.755 256 E HN 0.475 nan 8.360 nan 0.000 0.453 257 A N 1.038 123.511 122.820 -0.578 0.000 1.927 257 A HA -0.287 4.024 4.320 -0.016 0.000 0.220 257 A C 2.091 179.491 177.584 -0.306 0.000 1.185 257 A CA 1.987 53.640 52.037 -0.639 0.000 0.639 257 A CB -0.823 17.579 19.000 -0.998 0.000 0.820 257 A HN 0.311 nan 8.150 nan 0.000 0.451 258 N N -0.257 118.261 118.700 -0.303 0.000 2.216 258 N HA -0.093 4.637 4.740 -0.016 0.000 0.183 258 N C 1.700 177.083 175.510 -0.213 0.000 1.017 258 N CA 1.592 54.509 53.050 -0.221 0.000 0.861 258 N CB -0.175 38.183 38.487 -0.216 0.000 0.986 258 N HN 0.309 nan 8.380 nan 0.000 0.428 259 V N 1.592 121.329 119.914 -0.295 0.000 2.548 259 V HA -0.129 3.982 4.120 -0.016 0.000 0.249 259 V C 2.335 178.460 176.094 0.052 0.000 1.055 259 V CA 1.079 63.302 62.300 -0.129 0.000 1.065 259 V CB -0.327 31.436 31.823 -0.100 0.000 0.681 259 V HN 0.258 nan 8.190 nan 0.000 0.462 260 M N -0.777 118.825 119.600 0.003 0.000 2.099 260 M HA -0.218 4.252 4.480 -0.016 0.000 0.262 260 M C 2.396 178.645 176.300 -0.084 0.000 1.067 260 M CA 1.893 57.132 55.300 -0.101 0.000 1.124 260 M CB -0.389 31.977 32.600 -0.389 0.000 1.353 260 M HN 0.303 nan 8.290 nan 0.000 0.410 261 Q N 0.462 120.219 119.800 -0.072 0.000 2.020 261 Q HA -0.193 4.138 4.340 -0.016 0.000 0.202 261 Q C 2.096 178.069 176.000 -0.046 0.000 0.982 261 Q CA 1.610 57.404 55.803 -0.016 0.000 0.838 261 Q CB -0.379 28.388 28.738 0.048 0.000 0.899 261 Q HN 0.486 nan 8.270 nan 0.000 0.423 262 L N 0.195 121.349 121.223 -0.116 0.000 2.089 262 L HA -0.257 4.073 4.340 -0.016 0.000 0.213 262 L C 1.832 178.478 176.870 -0.373 0.000 1.079 262 L CA 1.351 55.961 54.840 -0.382 0.000 0.758 262 L CB -0.029 41.766 42.059 -0.440 0.000 0.891 262 L HN 0.280 nan 8.230 nan 0.000 0.433 263 L N -1.575 119.559 121.223 -0.147 0.000 2.221 263 L HA -0.078 4.253 4.340 -0.016 0.000 0.202 263 L C 2.327 179.186 176.870 -0.019 0.000 1.074 263 L CA 0.429 55.217 54.840 -0.086 0.000 0.795 263 L CB -0.166 41.966 42.059 0.121 0.000 0.960 263 L HN 0.256 nan 8.230 nan 0.000 0.458 264 L N -0.353 120.888 121.223 0.030 0.000 2.007 264 L HA -0.153 4.177 4.340 -0.016 0.000 0.205 264 L C 2.508 179.373 176.870 -0.008 0.000 1.073 264 L CA 1.367 56.221 54.840 0.024 0.000 0.744 264 L CB -0.371 41.673 42.059 -0.025 0.000 0.898 264 L HN 0.207 nan 8.230 nan 0.000 0.435 265 E N -0.068 120.128 120.200 -0.008 0.000 2.017 265 E HA -0.171 4.169 4.350 -0.016 0.000 0.193 265 E C 2.112 178.724 176.600 0.020 0.000 0.997 265 E CA 1.220 57.635 56.400 0.024 0.000 0.804 265 E CB -0.339 29.412 29.700 0.085 0.000 0.757 265 E HN 0.531 nan 8.360 nan 0.000 0.448 266 G N 0.686 109.473 108.800 -0.022 0.000 2.408 266 G HA2 -0.163 3.787 3.960 -0.016 0.000 0.215 266 G HA3 -0.163 3.787 3.960 -0.016 0.000 0.215 266 G C 1.544 176.387 174.900 -0.096 0.000 1.156 266 G CA 0.363 45.457 45.100 -0.009 0.000 0.793 266 G HN -0.022 nan 8.290 nan 0.000 0.535 267 K N -0.511 119.776 120.400 -0.188 0.000 2.360 267 K HA 0.364 4.674 4.320 -0.016 0.000 0.196 267 K C 0.984 177.526 176.600 -0.096 0.000 1.049 267 K CA 0.051 56.220 56.287 -0.197 0.000 1.049 267 K CB 0.970 33.248 32.500 -0.370 0.000 0.881 267 K HN 0.301 nan 8.250 nan 0.000 0.542 268 L N -0.116 121.076 121.223 -0.052 0.000 3.267 268 L HA 0.256 4.586 4.340 -0.016 0.000 0.289 268 L C 0.650 177.517 176.870 -0.005 0.000 1.260 268 L CA -0.166 54.663 54.840 -0.018 0.000 1.034 268 L CB 0.885 42.947 42.059 0.004 0.000 1.413 268 L HN 0.187 nan 8.230 nan 0.000 0.594 269 G N 0.943 109.741 108.800 -0.004 0.000 2.269 269 G HA2 -0.326 3.624 3.960 -0.016 0.000 0.277 269 G HA3 -0.326 3.624 3.960 -0.016 0.000 0.277 269 G C 0.552 175.454 174.900 0.004 0.000 1.008 269 G CA 0.516 45.619 45.100 0.005 0.000 0.774 269 G HN 0.553 nan 8.290 nan 0.000 0.511 270 A N -0.197 122.624 122.820 0.002 0.000 2.296 270 A HA 0.776 5.086 4.320 -0.016 0.000 0.264 270 A C -1.018 176.561 177.584 -0.008 0.000 1.097 270 A CA -0.728 51.306 52.037 -0.005 0.000 0.811 270 A CB 0.499 19.493 19.000 -0.009 0.000 1.072 270 A HN 0.255 nan 8.150 nan 0.000 0.495 271 P HA 0.190 nan 4.420 nan 0.000 0.275 271 P C -0.540 176.716 177.300 -0.072 0.000 1.266 271 P CA -0.701 62.376 63.100 -0.039 0.000 0.793 271 P CB 0.300 31.972 31.700 -0.046 0.000 1.074 272 K N 0.478 120.795 120.400 -0.140 0.000 2.477 272 K HA -0.007 4.304 4.320 -0.016 0.000 0.275 272 K C -0.771 175.717 176.600 -0.186 0.000 1.054 272 K CA 0.218 56.318 56.287 -0.311 0.000 1.135 272 K CB -0.331 31.898 32.500 -0.451 0.000 0.854 272 K HN 0.102 nan 8.250 nan 0.000 0.484 273 V N 6.045 125.871 119.914 -0.146 0.000 2.432 273 V HA 0.052 4.162 4.120 -0.016 0.000 0.271 273 V C 0.071 176.135 176.094 -0.050 0.000 1.046 273 V CA -0.247 62.004 62.300 -0.082 0.000 0.945 273 V CB 1.135 32.912 31.823 -0.076 0.000 0.992 273 V HN 0.732 nan 8.190 nan 0.000 0.471 274 E N 5.151 125.337 120.200 -0.022 0.000 2.200 274 E HA 0.388 4.728 4.350 -0.016 0.000 0.283 274 E C -0.927 175.677 176.600 0.006 0.000 1.015 274 E CA -0.143 56.265 56.400 0.014 0.000 0.819 274 E CB 2.059 31.809 29.700 0.083 0.000 1.081 274 E HN 0.590 nan 8.360 nan 0.000 0.397 275 F N 2.682 122.541 119.950 -0.153 0.000 2.617 275 F HA 0.164 4.682 4.527 -0.015 0.000 0.325 275 F C -0.426 175.244 175.800 -0.217 0.000 1.179 275 F CA -0.599 57.277 58.000 -0.207 0.000 0.965 275 F CB 1.288 40.168 39.000 -0.201 0.000 1.232 275 F HN 0.376 nan 8.300 nan 0.000 0.461 276 E N 4.406 124.587 120.200 -0.032 0.000 2.320 276 E HA 0.730 5.070 4.350 -0.016 0.000 0.264 276 E C -1.816 174.747 176.600 -0.061 0.000 0.923 276 E CA -1.096 55.287 56.400 -0.027 0.000 0.796 276 E CB 2.866 32.543 29.700 -0.038 0.000 1.262 276 E HN 0.306 nan 8.360 nan 0.000 0.428 277 V N 1.435 121.320 119.914 -0.048 0.000 2.555 277 V HA 0.319 4.429 4.120 -0.016 0.000 0.302 277 V C -0.547 175.674 176.094 0.212 0.000 1.038 277 V CA -0.626 61.651 62.300 -0.039 0.000 0.887 277 V CB 1.423 33.144 31.823 -0.170 0.000 0.991 277 V HN 0.650 nan 8.190 nan 0.000 0.434 278 H N 1.520 120.583 119.070 -0.010 0.000 2.573 278 H HA 0.748 5.294 4.556 -0.017 0.000 0.351 278 H C -0.507 175.010 175.328 0.315 0.000 1.163 278 H CA -0.557 55.604 56.048 0.189 0.000 1.205 278 H CB 2.358 32.298 29.762 0.296 0.000 1.605 278 H HN 0.616 nan 8.280 nan 0.000 0.525 279 T N 1.419 116.208 114.554 0.393 0.000 2.957 279 T HA 0.177 4.517 4.350 -0.016 0.000 0.336 279 T C -0.120 174.593 174.700 0.021 0.000 1.462 279 T CA -0.625 61.597 62.100 0.203 0.000 1.073 279 T CB 0.942 69.862 68.868 0.088 0.000 1.319 279 T HN 0.487 nan 8.240 nan 0.000 0.485 280 L N 2.217 123.317 121.223 -0.205 0.000 2.628 280 L HA 0.625 4.955 4.340 -0.016 0.000 0.229 280 L C 0.901 177.709 176.870 -0.104 0.000 1.137 280 L CA -0.097 54.632 54.840 -0.186 0.000 0.909 280 L CB 0.383 42.225 42.059 -0.362 0.000 1.137 280 L HN 0.679 nan 8.230 nan 0.000 0.470 281 A N -0.256 122.522 122.820 -0.069 0.000 3.044 281 A HA 0.471 4.782 4.320 -0.016 0.000 0.289 281 A C -2.345 175.235 177.584 -0.007 0.000 1.236 281 A CA -0.459 51.559 52.037 -0.033 0.000 0.871 281 A CB 0.275 19.244 19.000 -0.052 0.000 1.424 281 A HN -0.103 nan 8.150 nan 0.000 0.564 282 P HA -0.000 nan 4.420 nan 0.000 0.233 282 P C -0.212 177.110 177.300 0.035 0.000 1.167 282 P CA 0.662 63.775 63.100 0.021 0.000 0.770 282 P CB 0.092 31.849 31.700 0.096 0.000 0.837 283 E N -0.013 120.211 120.200 0.040 0.000 2.202 283 E HA -0.200 4.140 4.350 -0.016 0.000 0.169 283 E C 0.944 177.575 176.600 0.051 0.000 1.536 283 E CA 1.329 57.751 56.400 0.036 0.000 0.664 283 E CB -2.222 27.490 29.700 0.019 0.000 1.064 283 E HN 0.471 nan 8.360 nan 0.000 0.327 284 G N 0.091 108.938 108.800 0.078 0.000 2.416 284 G HA2 -0.211 3.740 3.960 -0.016 0.000 0.203 284 G HA3 -0.211 3.740 3.960 -0.016 0.000 0.203 284 G C 0.444 175.445 174.900 0.168 0.000 1.227 284 G CA 0.691 45.846 45.100 0.091 0.000 1.041 284 G HN 0.785 nan 8.290 nan 0.000 0.546 285 T N -2.027 112.619 114.554 0.153 0.000 3.004 285 T HA 0.214 4.555 4.350 -0.016 0.000 0.266 285 T C 1.611 176.439 174.700 0.214 0.000 0.986 285 T CA 1.196 63.435 62.100 0.231 0.000 0.902 285 T CB 0.056 68.975 68.868 0.086 0.000 1.118 285 T HN 0.764 nan 8.240 nan 0.000 0.522 286 N N 2.141 120.904 118.700 0.105 0.000 2.036 286 N HA -0.211 4.519 4.740 -0.016 0.000 0.195 286 N C 2.170 177.669 175.510 -0.019 0.000 1.037 286 N CA 1.885 54.958 53.050 0.038 0.000 0.855 286 N CB -0.464 38.029 38.487 0.009 0.000 1.033 286 N HN 0.523 nan 8.380 nan 0.000 0.423 287 A N 0.157 122.925 122.820 -0.087 0.000 1.978 287 A HA -0.095 4.215 4.320 -0.016 0.000 0.220 287 A C 1.962 179.345 177.584 -0.336 0.000 1.170 287 A CA 1.035 52.868 52.037 -0.341 0.000 0.636 287 A CB -0.905 17.865 19.000 -0.384 0.000 0.810 287 A HN 0.401 nan 8.150 nan 0.000 0.448 288 F N -0.065 119.857 119.950 -0.046 0.000 2.102 288 F HA -0.156 4.361 4.527 -0.016 0.000 0.298 288 F C 2.442 178.255 175.800 0.022 0.000 1.105 288 F CA 1.668 59.691 58.000 0.038 0.000 1.239 288 F CB -0.723 38.307 39.000 0.049 0.000 0.991 288 F HN 0.028 nan 8.300 nan 0.000 0.474 289 V N -0.609 119.414 119.914 0.182 0.000 2.407 289 V HA -0.290 3.820 4.120 -0.016 0.000 0.248 289 V C 2.173 178.285 176.094 0.029 0.000 1.055 289 V CA 2.303 64.659 62.300 0.094 0.000 1.049 289 V CB -1.343 30.519 31.823 0.065 0.000 0.662 289 V HN 0.405 nan 8.190 nan 0.000 0.455 290 T N -0.956 113.550 114.554 -0.080 0.000 2.746 290 T HA -0.158 4.182 4.350 -0.016 0.000 0.267 290 T C 1.490 176.128 174.700 -0.103 0.000 1.039 290 T CA 1.396 63.392 62.100 -0.174 0.000 1.142 290 T CB -0.366 68.244 68.868 -0.430 0.000 0.866 290 T HN 0.442 nan 8.240 nan 0.000 0.444 291 Y N 1.965 122.232 120.300 -0.055 0.000 2.471 291 Y HA 0.212 4.752 4.550 -0.016 0.000 0.321 291 Y C 1.637 177.539 175.900 0.004 0.000 1.195 291 Y CA -0.909 57.158 58.100 -0.056 0.000 1.272 291 Y CB -0.848 37.566 38.460 -0.077 0.000 1.097 291 Y HN 0.435 nan 8.280 nan 0.000 0.507 292 E N -0.261 120.027 120.200 0.147 0.000 2.474 292 E HA 0.245 4.585 4.350 -0.016 0.000 0.195 292 E C 0.847 177.493 176.600 0.077 0.000 1.039 292 E CA -0.141 56.324 56.400 0.108 0.000 0.881 292 E CB 0.288 30.045 29.700 0.094 0.000 0.970 292 E HN 0.252 nan 8.360 nan 0.000 0.486 293 A N 1.903 124.769 122.820 0.076 0.000 2.548 293 A HA 0.330 4.640 4.320 -0.016 0.000 0.247 293 A C 0.525 178.129 177.584 0.034 0.000 1.067 293 A CA 0.070 52.140 52.037 0.055 0.000 0.757 293 A CB 0.057 19.095 19.000 0.064 0.000 0.996 293 A HN 0.253 nan 8.150 nan 0.000 0.504 294 A N 3.171 125.999 122.820 0.014 0.000 2.462 294 A HA 0.462 4.773 4.320 -0.016 0.000 0.243 294 A C 1.000 178.553 177.584 -0.052 0.000 1.076 294 A CA 0.512 52.534 52.037 -0.025 0.000 0.773 294 A CB -0.079 18.901 19.000 -0.034 0.000 1.010 294 A HN 1.742 nan 8.150 nan 0.000 0.493 295 S N 1.759 117.386 115.700 -0.121 0.000 2.546 295 S HA 0.135 4.595 4.470 -0.016 0.000 0.290 295 S C 1.052 175.597 174.600 -0.092 0.000 1.290 295 S CA -0.325 57.796 58.200 -0.131 0.000 1.069 295 S CB -0.272 62.768 63.200 -0.267 0.000 0.846 295 S HN 0.534 nan 8.310 nan 0.000 0.495 296 L N 4.491 125.702 121.223 -0.020 0.000 2.209 296 L HA 0.037 4.368 4.340 -0.016 0.000 0.207 296 L C 2.035 178.931 176.870 0.044 0.000 1.094 296 L CA 0.822 55.672 54.840 0.016 0.000 0.790 296 L CB -0.596 41.493 42.059 0.050 0.000 0.932 296 L HN 0.813 nan 8.230 nan 0.000 0.447 297 Y N 1.392 121.662 120.300 -0.049 0.000 2.163 297 Y HA -0.068 4.473 4.550 -0.016 0.000 0.288 297 Y C 2.128 178.006 175.900 -0.036 0.000 1.136 297 Y CA 1.388 59.471 58.100 -0.028 0.000 1.147 297 Y CB -0.379 38.066 38.460 -0.024 0.000 0.987 297 Y HN 0.026 nan 8.280 nan 0.000 0.509 298 G N -0.030 108.773 108.800 0.005 0.000 3.374 298 G HA2 0.104 4.054 3.960 -0.016 0.000 0.252 298 G HA3 0.104 4.054 3.960 -0.016 0.000 0.252 298 G C 0.688 175.523 174.900 -0.108 0.000 1.326 298 G CA -0.142 44.909 45.100 -0.081 0.000 1.133 298 G HN 0.446 nan 8.290 nan 0.000 0.528 299 L N -0.348 120.809 121.223 -0.110 0.000 2.808 299 L HA 0.509 4.840 4.340 -0.016 0.000 0.246 299 L C 0.997 177.809 176.870 -0.097 0.000 1.153 299 L CA -0.050 54.738 54.840 -0.086 0.000 0.956 299 L CB 0.319 42.343 42.059 -0.059 0.000 1.270 299 L HN 0.328 nan 8.230 nan 0.000 0.528 304 S N 0.796 116.487 115.700 -0.016 0.000 2.568 304 S HA 0.779 5.239 4.470 -0.016 0.000 0.293 304 S C -0.034 174.576 174.600 0.017 0.000 1.089 304 S CA -0.398 57.808 58.200 0.010 0.000 0.945 304 S CB 1.927 65.141 63.200 0.024 0.000 1.077 304 S HN 0.419 nan 8.310 nan 0.000 0.485 305 A N 1.723 124.570 122.820 0.044 0.000 2.566 305 A HA 0.353 4.664 4.320 -0.016 0.000 0.245 305 A C 0.133 177.754 177.584 0.062 0.000 1.056 305 A CA -0.104 51.969 52.037 0.060 0.000 0.757 305 A CB -0.371 18.679 19.000 0.084 0.000 0.979 305 A HN 0.674 nan 8.150 nan 0.000 0.508 306 V N 4.751 124.677 119.914 0.019 0.000 2.583 306 V HA 0.466 4.576 4.120 -0.016 0.000 0.287 306 V C 0.335 176.442 176.094 0.021 0.000 1.051 306 V CA 0.209 62.481 62.300 -0.047 0.000 1.010 306 V CB 0.577 32.374 31.823 -0.043 0.000 0.988 306 V HN 1.201 nan 8.190 nan 0.000 0.478 307 H N 2.959 122.038 119.070 0.015 0.000 2.931 307 H HA 0.763 5.309 4.556 -0.016 0.000 0.331 307 H C -0.553 174.784 175.328 0.015 0.000 1.273 307 H CA -1.384 54.673 56.048 0.016 0.000 1.171 307 H CB 0.940 30.710 29.762 0.015 0.000 1.898 307 H HN 0.479 nan 8.280 nan 0.000 0.562 308 R N -0.143 120.474 120.500 0.194 0.000 2.560 308 R HA 0.567 4.897 4.340 -0.016 0.000 0.270 308 R C 0.430 176.827 176.300 0.161 0.000 1.074 308 R CA -0.177 55.990 56.100 0.112 0.000 1.140 308 R CB 0.951 31.310 30.300 0.098 0.000 1.073 308 R HN 0.765 nan 8.270 nan 0.000 0.527 309 A N 2.396 125.245 122.820 0.047 0.000 1.872 309 A HA 0.020 4.331 4.320 -0.016 0.000 0.214 309 A C 1.014 178.560 177.584 -0.064 0.000 1.187 309 A CA 0.859 52.888 52.037 -0.013 0.000 0.614 309 A CB -0.085 18.863 19.000 -0.087 0.000 0.826 309 A HN 0.594 nan 8.150 nan 0.000 0.442 310 I N 0.060 120.582 120.570 -0.080 0.000 2.355 310 I HA 0.194 4.354 4.170 -0.016 0.000 0.288 310 I C 1.556 177.659 176.117 -0.024 0.000 0.999 310 I CA -0.579 60.646 61.300 -0.125 0.000 1.163 310 I CB 1.808 39.598 38.000 -0.351 0.000 1.316 310 I HN 0.441 nan 8.210 nan 0.000 0.454 311 R N 5.034 125.542 120.500 0.013 0.000 2.115 311 R HA 0.111 4.441 4.340 -0.016 0.000 0.230 311 R C 0.178 176.512 176.300 0.057 0.000 1.111 311 R CA 0.995 57.121 56.100 0.044 0.000 0.976 311 R CB 0.302 30.628 30.300 0.044 0.000 0.870 311 R HN 0.654 nan 8.270 nan 0.000 0.445 312 E N -0.087 120.137 120.200 0.040 0.000 2.400 312 E HA 0.195 4.536 4.350 -0.016 0.000 0.285 312 E C -2.188 174.454 176.600 0.071 0.000 1.005 312 E CA -0.732 55.724 56.400 0.093 0.000 0.816 312 E CB 1.448 31.206 29.700 0.097 0.000 1.220 312 E HN 0.083 nan 8.360 nan 0.000 0.426 313 L N 4.873 126.180 121.223 0.139 0.000 2.264 313 L HA 0.422 4.753 4.340 -0.016 0.000 0.287 313 L C -1.502 175.489 176.870 0.202 0.000 1.039 313 L CA -0.326 54.558 54.840 0.072 0.000 0.829 313 L CB 0.291 42.252 42.059 -0.164 0.000 1.211 313 L HN 0.490 nan 8.230 nan 0.000 0.427 314 Y N 4.869 125.179 120.300 0.017 0.000 2.334 314 Y HA 0.598 5.138 4.550 -0.017 0.000 0.328 314 Y C -0.705 175.213 175.900 0.031 0.000 1.130 314 Y CA -0.916 57.170 58.100 -0.025 0.000 1.163 314 Y CB 1.531 39.822 38.460 -0.280 0.000 1.207 314 Y HN 0.296 nan 8.280 nan 0.000 0.471 315 V N 8.745 128.358 119.914 -0.500 0.000 2.315 315 V HA 0.269 4.379 4.120 -0.016 0.000 0.265 315 V C -2.346 173.400 176.094 -0.581 0.000 1.019 315 V CA -1.735 60.349 62.300 -0.361 0.000 0.824 315 V CB 0.632 32.451 31.823 -0.008 0.000 1.072 315 V HN 0.697 nan 8.190 nan 0.000 0.448 316 P HA 0.152 nan 4.420 nan 0.000 0.265 316 P C -2.129 175.162 177.300 -0.015 0.000 1.222 316 P CA -0.916 61.935 63.100 -0.416 0.000 0.767 316 P CB 1.004 32.679 31.700 -0.041 0.000 0.801 317 P HA -0.029 nan 4.420 nan 0.000 0.221 317 P C 0.400 177.775 177.300 0.126 0.000 1.155 317 P CA 1.267 64.414 63.100 0.079 0.000 0.812 317 P CB 0.300 32.041 31.700 0.069 0.000 0.801 318 T N -5.694 108.907 114.554 0.079 0.000 2.864 318 T HA 0.698 5.038 4.350 -0.016 0.000 0.299 318 T C 0.928 175.529 174.700 -0.164 0.000 1.166 318 T CA -0.212 61.911 62.100 0.038 0.000 1.007 318 T CB 1.563 70.464 68.868 0.055 0.000 1.219 318 T HN -0.074 nan 8.240 nan 0.000 0.506 319 A N 0.936 123.582 122.820 -0.290 0.000 1.930 319 A HA 0.329 4.639 4.320 -0.016 0.000 0.217 319 A C 2.559 180.073 177.584 -0.117 0.000 1.175 319 A CA 1.865 53.635 52.037 -0.446 0.000 0.627 319 A CB -1.480 17.342 19.000 -0.295 0.000 0.815 319 A HN 1.418 nan 8.150 nan 0.000 0.443 320 A N 0.163 122.988 122.820 0.008 0.000 1.892 320 A HA -0.296 4.014 4.320 -0.016 0.000 0.218 320 A C 1.821 179.517 177.584 0.187 0.000 1.188 320 A CA 2.341 54.474 52.037 0.159 0.000 0.631 320 A CB -0.931 18.143 19.000 0.124 0.000 0.822 320 A HN 0.566 nan 8.150 nan 0.000 0.447 321 D N -1.027 119.449 120.400 0.127 0.000 2.123 321 D HA -0.164 4.467 4.640 -0.016 0.000 0.196 321 D C 1.784 178.194 176.300 0.184 0.000 0.992 321 D CA 1.386 55.489 54.000 0.170 0.000 0.833 321 D CB -0.121 40.790 40.800 0.185 0.000 0.954 321 D HN 0.308 nan 8.370 nan 0.000 0.455 322 L N 0.350 121.651 121.223 0.131 0.000 2.017 322 L HA -0.015 4.315 4.340 -0.016 0.000 0.208 322 L C 2.095 178.984 176.870 0.033 0.000 1.073 322 L CA 2.150 57.073 54.840 0.139 0.000 0.745 322 L CB -1.040 41.066 42.059 0.079 0.000 0.894 322 L HN 0.068 nan 8.230 nan 0.000 0.432 323 A N 0.607 123.416 122.820 -0.019 0.000 1.877 323 A HA -0.258 4.052 4.320 -0.016 0.000 0.216 323 A C 2.337 179.812 177.584 -0.182 0.000 1.186 323 A CA 2.078 53.987 52.037 -0.213 0.000 0.620 323 A CB -0.696 18.091 19.000 -0.355 0.000 0.822 323 A HN 0.670 nan 8.150 nan 0.000 0.443 324 R N -0.123 120.445 120.500 0.114 0.000 2.120 324 R HA -0.079 4.251 4.340 -0.016 0.000 0.234 324 R C 2.175 178.581 176.300 0.178 0.000 1.123 324 R CA 1.614 57.895 56.100 0.302 0.000 0.975 324 R CB -0.518 29.996 30.300 0.358 0.000 0.866 324 R HN 0.525 nan 8.270 nan 0.000 0.446 325 R N -0.349 120.190 120.500 0.065 0.000 2.115 325 R HA -0.111 4.220 4.340 -0.016 0.000 0.226 325 R C 1.596 177.918 176.300 0.037 0.000 1.100 325 R CA 1.200 57.286 56.100 -0.024 0.000 0.980 325 R CB -0.263 29.867 30.300 -0.283 0.000 0.875 325 R HN 0.369 nan 8.270 nan 0.000 0.445 326 F N 0.698 120.544 119.950 -0.173 0.000 2.187 326 F HA 0.043 4.560 4.527 -0.017 0.000 0.295 326 F C 1.351 177.080 175.800 -0.118 0.000 1.091 326 F CA 0.552 58.440 58.000 -0.187 0.000 1.308 326 F CB -0.426 38.404 39.000 -0.284 0.000 1.030 326 F HN -0.117 nan 8.300 nan 0.000 0.487 327 F N 0.960 120.837 119.950 -0.123 0.000 2.091 327 F HA -0.166 4.350 4.527 -0.018 0.000 0.299 327 F C 2.708 178.427 175.800 -0.135 0.000 1.103 327 F CA 1.380 59.288 58.000 -0.154 0.000 1.228 327 F CB -1.651 37.387 39.000 0.063 0.000 0.984 327 F HN 0.068 nan 8.300 nan 0.000 0.477 328 A N -0.333 122.580 122.820 0.155 0.000 1.908 328 A HA -0.241 4.069 4.320 -0.016 0.000 0.218 328 A C 2.161 179.755 177.584 0.016 0.000 1.181 328 A CA 1.601 53.686 52.037 0.079 0.000 0.627 328 A CB -1.488 17.563 19.000 0.085 0.000 0.818 328 A HN 0.374 nan 8.150 nan 0.000 0.445 329 F N 0.664 120.542 119.950 -0.121 0.000 2.069 329 F HA -0.192 4.325 4.527 -0.016 0.000 0.298 329 F C 1.901 177.557 175.800 -0.240 0.000 1.113 329 F CA 2.001 59.917 58.000 -0.141 0.000 1.214 329 F CB -0.385 38.572 39.000 -0.071 0.000 0.978 329 F HN 0.154 nan 8.300 nan 0.000 0.474 330 L N 0.100 121.040 121.223 -0.471 0.000 2.017 330 L HA -0.249 4.081 4.340 -0.016 0.000 0.208 330 L C 2.327 178.865 176.870 -0.553 0.000 1.073 330 L CA 1.620 55.949 54.840 -0.851 0.000 0.745 330 L CB -1.115 39.950 42.059 -1.658 0.000 0.894 330 L HN 0.204 nan 8.230 nan 0.000 0.432 331 N N -0.103 118.437 118.700 -0.267 0.000 2.049 331 N HA -0.275 4.455 4.740 -0.016 0.000 0.198 331 N C 1.861 177.339 175.510 -0.052 0.000 1.030 331 N CA 1.729 54.810 53.050 0.052 0.000 0.870 331 N CB -0.063 38.449 38.487 0.040 0.000 1.045 331 N HN 0.261 nan 8.380 nan 0.000 0.434 332 E N 0.214 120.317 120.200 -0.162 0.000 2.001 332 E HA -0.149 4.191 4.350 -0.016 0.000 0.193 332 E C 2.010 178.455 176.600 -0.258 0.000 0.994 332 E CA 0.844 57.136 56.400 -0.181 0.000 0.815 332 E CB -0.288 29.302 29.700 -0.183 0.000 0.770 332 E HN 0.155 nan 8.360 nan 0.000 0.453 333 R N 0.160 120.360 120.500 -0.499 0.000 2.159 333 R HA -0.042 4.289 4.340 -0.016 0.000 0.237 333 R C 1.835 177.957 176.300 -0.297 0.000 1.131 333 R CA 1.113 56.891 56.100 -0.537 0.000 0.982 333 R CB -0.300 29.311 30.300 -1.148 0.000 0.868 333 R HN 0.179 nan 8.270 nan 0.000 0.453 334 M N 0.307 119.779 119.600 -0.212 0.000 2.568 334 M HA 0.084 4.554 4.480 -0.016 0.000 0.226 334 M C 1.196 177.492 176.300 -0.008 0.000 1.148 334 M CA 0.452 55.720 55.300 -0.053 0.000 1.007 334 M CB 0.008 32.678 32.600 0.117 0.000 1.651 334 M HN 0.241 nan 8.290 nan 0.000 0.488 335 E N 1.162 121.333 120.200 -0.048 0.000 2.008 335 E HA -0.072 4.268 4.350 -0.016 0.000 0.191 335 E C 1.179 177.759 176.600 -0.034 0.000 0.986 335 E CA 0.880 57.259 56.400 -0.034 0.000 0.807 335 E CB 0.108 29.781 29.700 -0.045 0.000 0.766 335 E HN 0.390 nan 8.360 nan 0.000 0.450 336 L N 1.616 122.812 121.223 -0.046 0.000 2.869 336 L HA 0.056 4.386 4.340 -0.016 0.000 0.259 336 L C -0.820 176.032 176.870 -0.029 0.000 1.162 336 L CA -0.372 54.446 54.840 -0.036 0.000 0.975 336 L CB 0.212 42.248 42.059 -0.038 0.000 1.217 336 L HN 0.014 nan 8.230 nan 0.000 0.418 337 V N -0.029 119.871 119.914 -0.022 0.000 2.370 337 V HA 0.221 4.332 4.120 -0.016 0.000 0.279 337 V C 0.169 176.256 176.094 -0.013 0.000 1.029 337 V CA -1.023 61.269 62.300 -0.013 0.000 0.870 337 V CB 1.291 33.114 31.823 -0.000 0.000 0.984 337 V HN 0.235 nan 8.190 nan 0.000 0.451 338 N N 3.460 122.150 118.700 -0.016 0.000 2.513 338 N HA 0.238 4.968 4.740 -0.016 0.000 0.268 338 N C 0.566 176.064 175.510 -0.019 0.000 1.180 338 N CA 0.226 53.264 53.050 -0.018 0.000 0.948 338 N CB 1.733 40.208 38.487 -0.019 0.000 1.083 338 N HN 0.839 nan 8.380 nan 0.000 0.455 339 G N 0.000 108.786 108.800 -0.023 0.000 5.446 339 G HA2 0.000 3.950 3.960 -0.016 0.000 0.244 339 G HA3 0.000 3.950 3.960 -0.016 0.000 0.244 339 G CA 0.000 45.083 45.100 -0.028 0.000 0.502 339 G HN 0.000 nan 8.290 nan 0.000 0.925