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 1xlg_1_B DATA FIRST_RESID 2 DATA SEQUENCE VQPTPADHFT FGLWTVGWTG ADPFGVATRK NLDPVEAVHK LAELGAYGIT DATA SEQUENCE FHDNDLIPFD ATEAEREKIL GDFNQALKDT GLKVPMVTTN LFSHPVFKDG DATA SEQUENCE GFTSNDRSIR RFALAKVLHN IDLAAEMGAE TFVMWGGREG SEYDGSKDLA DATA SEQUENCE AALDRMREGV DTAAGYIKDK GYNLRIALEP KPNEPRGDIF LPTVGHGLAF DATA SEQUENCE IEQLEHGDIV GLNPETGHEQ MAGLNFTHGI AQALWAEKLF HIDLNGQRGI DATA SEQUENCE KYDQDLVFGH GDLTSAFFTV DLLENGFPNG GPKYTGPRHF DYKPSRTDGY DATA SEQUENCE DGVWDSAKAN MSMYLLLKER ALAFRADPEV QEAMKTSGVF ELGETTLNAG DATA SEQUENCE ESAADLMNDS ASFAGFDAEA AAERNFAFIR LNQLAIEHLL GSR 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 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 176.161 176.094 0.111 0.000 1.182 2 V CA 0.000 62.364 62.300 0.107 0.000 1.235 2 V CB 0.000 31.899 31.823 0.126 0.000 1.184 3 Q N 5.198 125.066 119.800 0.115 0.000 2.331 3 Q HA 0.920 5.258 4.340 -0.004 0.000 0.267 3 Q C -2.578 173.516 176.000 0.157 0.000 1.006 3 Q CA -1.492 54.381 55.803 0.117 0.000 0.818 3 Q CB 2.062 30.852 28.738 0.086 0.000 1.276 3 Q HN 0.892 nan 8.270 nan 0.000 0.450 4 P HA 0.527 nan 4.420 nan 0.000 0.276 4 P C -0.384 177.035 177.300 0.198 0.000 1.252 4 P CA 0.085 63.362 63.100 0.294 0.000 0.802 4 P CB 1.568 33.538 31.700 0.450 0.000 1.035 5 T N -2.068 112.579 114.554 0.155 0.000 2.900 5 T HA 0.393 4.740 4.350 -0.004 0.000 0.303 5 T C -2.305 172.452 174.700 0.096 0.000 1.142 5 T CA -1.930 60.234 62.100 0.107 0.000 1.007 5 T CB 1.360 70.264 68.868 0.061 0.000 1.156 5 T HN -0.020 nan 8.240 nan 0.000 0.490 6 P HA -0.187 nan 4.420 nan 0.000 0.220 6 P C 1.577 178.924 177.300 0.078 0.000 1.155 6 P CA 2.298 65.517 63.100 0.198 0.000 0.880 6 P CB -0.168 31.646 31.700 0.190 0.000 0.790 7 A N -0.696 122.102 122.820 -0.037 0.000 2.076 7 A HA -0.239 4.078 4.320 -0.004 0.000 0.220 7 A C 1.896 179.329 177.584 -0.251 0.000 1.160 7 A CA 1.942 53.890 52.037 -0.148 0.000 0.653 7 A CB -1.167 17.785 19.000 -0.080 0.000 0.801 7 A HN 0.163 nan 8.150 nan 0.000 0.455 8 D N -1.909 118.307 120.400 -0.307 0.000 2.269 8 D HA -0.079 4.559 4.640 -0.004 0.000 0.208 8 D C 0.451 176.318 176.300 -0.720 0.000 0.963 8 D CA 1.102 54.742 54.000 -0.599 0.000 0.864 8 D CB -0.375 39.913 40.800 -0.854 0.000 0.936 8 D HN 0.787 nan 8.370 nan 0.000 0.505 9 H N -1.513 117.167 119.070 -0.649 0.000 2.903 9 H HA -0.190 4.363 4.556 -0.004 0.000 0.285 9 H C -0.821 174.327 175.328 -0.301 0.000 1.231 9 H CA -0.573 55.084 56.048 -0.651 0.000 1.135 9 H CB -1.554 27.787 29.762 -0.702 0.000 1.328 9 H HN -0.049 nan 8.280 nan 0.000 0.388 10 F N 1.760 121.752 119.950 0.071 0.000 2.466 10 F HA 0.242 4.767 4.527 -0.004 0.000 0.363 10 F C 1.164 177.077 175.800 0.188 0.000 1.109 10 F CA 0.618 58.654 58.000 0.060 0.000 1.161 10 F CB 0.735 39.849 39.000 0.189 0.000 1.117 10 F HN 0.164 nan 8.300 nan 0.000 0.539 11 T N 0.799 115.504 114.554 0.252 0.000 2.908 11 T HA 0.826 5.173 4.350 -0.004 0.000 0.290 11 T C -0.929 173.866 174.700 0.158 0.000 1.034 11 T CA -0.711 61.597 62.100 0.346 0.000 1.010 11 T CB 1.610 70.715 68.868 0.395 0.000 1.068 11 T HN 0.106 nan 8.240 nan 0.000 0.481 12 F N -0.030 120.109 119.950 0.315 0.000 2.576 12 F HA 0.712 5.237 4.527 -0.004 0.000 0.313 12 F C 0.794 176.639 175.800 0.074 0.000 1.078 12 F CA -0.937 57.152 58.000 0.148 0.000 0.921 12 F CB 2.093 41.182 39.000 0.148 0.000 1.232 12 F HN 1.023 nan 8.300 nan 0.000 0.459 13 G N 0.986 109.720 108.800 -0.111 0.000 2.448 13 G HA2 0.392 4.350 3.960 -0.004 0.000 0.285 13 G HA3 0.392 4.350 3.960 -0.004 0.000 0.285 13 G C 0.394 175.112 174.900 -0.304 0.000 1.176 13 G CA -0.443 44.289 45.100 -0.614 0.000 0.852 13 G HN 0.728 nan 8.290 nan 0.000 0.530 14 L N 1.053 122.327 121.223 0.084 0.000 2.201 14 L HA 0.041 4.378 4.340 -0.004 0.000 0.212 14 L C 2.328 179.360 176.870 0.269 0.000 1.105 14 L CA 1.627 56.630 54.840 0.272 0.000 0.775 14 L CB -0.642 41.671 42.059 0.424 0.000 0.913 14 L HN 0.858 nan 8.230 nan 0.000 0.440 15 W N -1.211 120.261 121.300 0.288 0.000 2.678 15 W HA 0.052 4.709 4.660 -0.004 0.000 0.256 15 W C 2.165 178.785 176.519 0.169 0.000 1.280 15 W CA 1.017 58.520 57.345 0.264 0.000 1.345 15 W CB -1.613 28.060 29.460 0.356 0.000 1.118 15 W HN 0.209 nan 8.180 nan 0.000 0.629 16 T N 0.577 114.859 114.554 -0.454 0.000 2.590 16 T HA -0.266 4.081 4.350 -0.004 0.000 0.257 16 T C 1.874 176.390 174.700 -0.307 0.000 1.080 16 T CA 2.674 64.496 62.100 -0.465 0.000 1.180 16 T CB -1.262 67.288 68.868 -0.531 0.000 0.865 16 T HN 0.364 nan 8.240 nan 0.000 0.403 17 V N 0.199 119.979 119.914 -0.223 0.000 2.759 17 V HA 0.252 4.370 4.120 -0.004 0.000 0.256 17 V C 2.708 178.749 176.094 -0.088 0.000 1.080 17 V CA 1.523 63.686 62.300 -0.228 0.000 1.101 17 V CB -1.724 29.934 31.823 -0.276 0.000 0.698 17 V HN 0.657 nan 8.190 nan 0.000 0.477 18 G N -1.186 107.656 108.800 0.070 0.000 2.813 18 G HA2 -0.129 3.829 3.960 -0.004 0.000 0.209 18 G HA3 -0.129 3.829 3.960 -0.004 0.000 0.209 18 G C 0.318 175.332 174.900 0.190 0.000 1.150 18 G CA -0.256 44.944 45.100 0.167 0.000 0.785 18 G HN 0.671 nan 8.290 nan 0.000 0.535 19 W N 1.613 122.901 121.300 -0.020 0.000 2.469 19 W HA 0.408 5.065 4.660 -0.004 0.000 0.321 19 W C 0.931 177.406 176.519 -0.073 0.000 1.415 19 W CA -0.216 57.121 57.345 -0.013 0.000 1.308 19 W CB 0.889 30.321 29.460 -0.047 0.000 1.368 19 W HN -0.153 nan 8.180 nan 0.000 0.546 20 T N 4.443 118.714 114.554 -0.472 0.000 3.100 20 T HA 0.154 4.502 4.350 -0.004 0.000 0.253 20 T C 1.392 175.587 174.700 -0.841 0.000 1.118 20 T CA 1.173 62.958 62.100 -0.526 0.000 1.058 20 T CB -0.393 68.347 68.868 -0.214 0.000 0.953 20 T HN 0.968 nan 8.240 nan 0.000 0.515 21 G N 0.913 108.668 108.800 -1.742 0.000 2.163 21 G HA2 -0.063 3.895 3.960 -0.004 0.000 0.213 21 G HA3 -0.063 3.895 3.960 -0.004 0.000 0.213 21 G C 0.180 174.606 174.900 -0.790 0.000 0.991 21 G CA -0.179 43.991 45.100 -1.551 0.000 0.653 21 G HN 0.796 nan 8.290 nan 0.000 0.518 22 A N 0.617 123.118 122.820 -0.530 0.000 2.366 22 A HA 0.626 4.944 4.320 -0.004 0.000 0.272 22 A C 0.428 178.108 177.584 0.160 0.000 1.135 22 A CA 0.770 52.743 52.037 -0.106 0.000 0.804 22 A CB 0.415 19.378 19.000 -0.061 0.000 1.064 22 A HN 0.942 nan 8.150 nan 0.000 0.499 23 D N 1.698 122.187 120.400 0.148 0.000 2.727 23 D HA 0.569 5.207 4.640 -0.004 0.000 0.264 23 D C -2.284 174.045 176.300 0.049 0.000 1.101 23 D CA -1.236 52.885 54.000 0.202 0.000 1.122 23 D CB 0.022 40.979 40.800 0.261 0.000 1.390 23 D HN 0.142 nan 8.370 nan 0.000 0.606 24 P HA 0.140 nan 4.420 nan 0.000 0.233 24 P C 0.216 177.218 177.300 -0.497 0.000 1.167 24 P CA 0.637 63.571 63.100 -0.276 0.000 0.770 24 P CB -0.012 31.464 31.700 -0.373 0.000 0.837 25 F N -0.529 119.408 119.950 -0.021 0.000 2.688 25 F HA 0.519 5.043 4.527 -0.004 0.000 0.310 25 F C 1.273 177.060 175.800 -0.020 0.000 1.098 25 F CA -0.018 57.967 58.000 -0.025 0.000 1.228 25 F CB 0.775 39.751 39.000 -0.039 0.000 1.042 25 F HN -0.099 nan 8.300 nan 0.000 0.557 26 G N -0.281 108.568 108.800 0.082 0.000 2.523 26 G HA2 0.481 4.438 3.960 -0.004 0.000 0.291 26 G HA3 0.481 4.438 3.960 -0.004 0.000 0.291 26 G C -1.419 173.478 174.900 -0.006 0.000 1.450 26 G CA -0.509 44.615 45.100 0.039 0.000 0.790 26 G HN 0.011 nan 8.290 nan 0.000 0.496 27 V N -1.222 118.676 119.914 -0.027 0.000 3.134 27 V HA 0.851 4.969 4.120 -0.004 0.000 0.313 27 V C 1.164 177.194 176.094 -0.105 0.000 1.069 27 V CA -0.328 61.939 62.300 -0.056 0.000 1.048 27 V CB 0.947 32.745 31.823 -0.043 0.000 1.119 27 V HN 2.145 nan 8.190 nan 0.000 0.461 28 A N 1.483 124.222 122.820 -0.135 0.000 2.587 28 A HA 0.372 4.690 4.320 -0.004 0.000 0.235 28 A C 1.223 178.702 177.584 -0.175 0.000 1.044 28 A CA 0.690 52.600 52.037 -0.211 0.000 0.754 28 A CB -0.235 18.665 19.000 -0.167 0.000 0.968 28 A HN 1.700 nan 8.150 nan 0.000 0.509 29 T N -0.059 114.355 114.554 -0.235 0.000 3.054 29 T HA 0.327 4.675 4.350 -0.004 0.000 0.255 29 T C 0.641 175.256 174.700 -0.141 0.000 1.035 29 T CA 0.001 62.005 62.100 -0.162 0.000 0.941 29 T CB 0.033 68.808 68.868 -0.156 0.000 1.026 29 T HN 0.668 nan 8.240 nan 0.000 0.533 30 R N 0.421 120.822 120.500 -0.164 0.000 2.854 30 R HA 0.729 5.067 4.340 -0.004 0.000 0.271 30 R C -0.297 176.020 176.300 0.028 0.000 0.994 30 R CA -0.813 55.240 56.100 -0.078 0.000 0.945 30 R CB 1.352 31.500 30.300 -0.253 0.000 1.194 30 R HN 0.239 nan 8.270 nan 0.000 0.476 31 K N 1.076 121.581 120.400 0.174 0.000 2.168 31 K HA 0.157 4.474 4.320 -0.004 0.000 0.258 31 K C -0.077 176.623 176.600 0.168 0.000 1.010 31 K CA -0.343 56.025 56.287 0.134 0.000 0.929 31 K CB -0.050 32.511 32.500 0.103 0.000 0.998 31 K HN 0.617 nan 8.250 nan 0.000 0.479 32 N N 0.101 118.861 118.700 0.101 0.000 2.458 32 N HA 0.228 4.966 4.740 -0.004 0.000 0.258 32 N C -0.353 175.233 175.510 0.126 0.000 1.219 32 N CA -0.286 52.830 53.050 0.111 0.000 0.902 32 N CB 0.518 39.050 38.487 0.075 0.000 1.076 32 N HN 0.585 nan 8.380 nan 0.000 0.455 33 L N 2.175 123.502 121.223 0.174 0.000 2.290 33 L HA 0.208 4.546 4.340 -0.004 0.000 0.284 33 L C 0.070 177.022 176.870 0.137 0.000 1.078 33 L CA -0.285 54.648 54.840 0.155 0.000 0.815 33 L CB 0.485 42.704 42.059 0.266 0.000 1.162 33 L HN 0.533 nan 8.230 nan 0.000 0.435 34 D N 6.359 126.821 120.400 0.104 0.000 2.389 34 D HA 0.102 4.740 4.640 -0.004 0.000 0.247 34 D C -1.930 174.466 176.300 0.161 0.000 1.128 34 D CA -1.377 52.690 54.000 0.112 0.000 0.884 34 D CB 1.993 42.840 40.800 0.079 0.000 1.194 34 D HN 0.414 nan 8.370 nan 0.000 0.441 35 P HA -0.122 nan 4.420 nan 0.000 0.218 35 P C 1.583 179.046 177.300 0.272 0.000 1.148 35 P CA 0.392 63.642 63.100 0.250 0.000 0.822 35 P CB 0.344 32.179 31.700 0.227 0.000 0.784 36 V N 0.012 120.054 119.914 0.213 0.000 2.358 36 V HA -0.219 3.899 4.120 -0.004 0.000 0.246 36 V C 2.488 178.710 176.094 0.214 0.000 1.047 36 V CA 1.760 64.164 62.300 0.174 0.000 1.035 36 V CB -0.998 30.922 31.823 0.161 0.000 0.658 36 V HN 0.191 nan 8.190 nan 0.000 0.452 37 E N 0.177 120.483 120.200 0.177 0.000 2.085 37 E HA -0.253 4.095 4.350 -0.004 0.000 0.194 37 E C 2.255 178.933 176.600 0.130 0.000 0.994 37 E CA 1.422 57.905 56.400 0.139 0.000 0.801 37 E CB -0.191 29.560 29.700 0.086 0.000 0.743 37 E HN 0.569 nan 8.360 nan 0.000 0.453 38 A N 0.502 123.444 122.820 0.203 0.000 1.883 38 A HA -0.181 4.137 4.320 -0.004 0.000 0.217 38 A C 2.415 180.081 177.584 0.137 0.000 1.186 38 A CA 1.744 53.946 52.037 0.275 0.000 0.624 38 A CB -0.789 18.402 19.000 0.319 0.000 0.822 38 A HN 0.230 nan 8.150 nan 0.000 0.444 39 V N -0.570 119.372 119.914 0.046 0.000 2.343 39 V HA -0.289 3.828 4.120 -0.004 0.000 0.247 39 V C 2.336 178.285 176.094 -0.242 0.000 1.051 39 V CA 2.477 64.699 62.300 -0.130 0.000 1.036 39 V CB -1.184 30.453 31.823 -0.310 0.000 0.654 39 V HN 0.734 nan 8.190 nan 0.000 0.451 40 H N -0.164 118.861 119.070 -0.075 0.000 2.321 40 H HA -0.147 4.406 4.556 -0.004 0.000 0.300 40 H C 2.355 177.577 175.328 -0.176 0.000 1.087 40 H CA 1.963 57.944 56.048 -0.113 0.000 1.319 40 H CB -0.052 29.643 29.762 -0.111 0.000 1.379 40 H HN 0.216 nan 8.280 nan 0.000 0.501 41 K N 0.697 120.991 120.400 -0.176 0.000 2.026 41 K HA -0.089 4.229 4.320 -0.004 0.000 0.208 41 K C 2.013 178.424 176.600 -0.315 0.000 1.048 41 K CA 0.938 56.937 56.287 -0.480 0.000 0.929 41 K CB -0.359 31.434 32.500 -1.178 0.000 0.713 41 K HN 0.165 nan 8.250 nan 0.000 0.439 42 L N -0.188 120.953 121.223 -0.137 0.000 1.989 42 L HA -0.225 4.113 4.340 -0.004 0.000 0.211 42 L C 2.436 179.298 176.870 -0.014 0.000 1.071 42 L CA 1.500 56.317 54.840 -0.039 0.000 0.749 42 L CB -0.693 41.399 42.059 0.056 0.000 0.890 42 L HN 0.279 nan 8.230 nan 0.000 0.431 43 A N -0.345 122.456 122.820 -0.032 0.000 1.917 43 A HA -0.265 4.053 4.320 -0.004 0.000 0.219 43 A C 2.169 179.750 177.584 -0.005 0.000 1.182 43 A CA 1.939 53.966 52.037 -0.017 0.000 0.633 43 A CB -0.558 18.402 19.000 -0.067 0.000 0.819 43 A HN 0.473 nan 8.150 nan 0.000 0.448 44 E N -0.513 119.665 120.200 -0.037 0.000 2.204 44 E HA -0.111 4.237 4.350 -0.004 0.000 0.195 44 E C 1.681 178.269 176.600 -0.020 0.000 0.990 44 E CA 0.889 57.266 56.400 -0.038 0.000 0.821 44 E CB -0.198 29.447 29.700 -0.091 0.000 0.750 44 E HN 0.662 nan 8.360 nan 0.000 0.477 45 L N -1.021 120.193 121.223 -0.016 0.000 2.492 45 L HA 0.094 4.431 4.340 -0.004 0.000 0.223 45 L C 1.412 178.337 176.870 0.092 0.000 1.132 45 L CA 0.575 55.428 54.840 0.021 0.000 0.850 45 L CB 0.160 42.217 42.059 -0.003 0.000 0.966 45 L HN 0.293 nan 8.230 nan 0.000 0.454 46 G N -0.132 108.737 108.800 0.116 0.000 2.148 46 G HA2 -0.168 3.790 3.960 -0.004 0.000 0.203 46 G HA3 -0.168 3.790 3.960 -0.004 0.000 0.203 46 G C 0.303 175.370 174.900 0.278 0.000 0.993 46 G CA -0.168 45.038 45.100 0.177 0.000 0.661 46 G HN 0.429 nan 8.290 nan 0.000 0.518 47 A N -0.595 122.398 122.820 0.288 0.000 2.386 47 A HA 0.632 4.950 4.320 -0.004 0.000 0.248 47 A C 0.645 178.433 177.584 0.340 0.000 1.082 47 A CA 0.873 53.163 52.037 0.422 0.000 0.789 47 A CB 0.500 19.743 19.000 0.405 0.000 1.025 47 A HN 1.339 nan 8.150 nan 0.000 0.490 48 Y N 1.245 121.687 120.300 0.237 0.000 2.503 48 Y HA 0.435 4.982 4.550 -0.004 0.000 0.277 48 Y C 0.898 176.887 175.900 0.147 0.000 1.102 48 Y CA 0.801 58.985 58.100 0.141 0.000 1.261 48 Y CB 0.129 38.660 38.460 0.118 0.000 1.096 48 Y HN 0.839 nan 8.280 nan 0.000 0.546 49 G N 0.202 109.117 108.800 0.192 0.000 2.608 49 G HA2 0.467 4.425 3.960 -0.004 0.000 0.291 49 G HA3 0.467 4.425 3.960 -0.004 0.000 0.291 49 G C -2.227 172.836 174.900 0.271 0.000 1.425 49 G CA -0.613 44.548 45.100 0.102 0.000 0.787 49 G HN 0.140 nan 8.290 nan 0.000 0.484 50 I N 0.275 121.003 120.570 0.264 0.000 2.769 50 I HA 0.743 4.911 4.170 -0.004 0.000 0.298 50 I C -0.041 176.281 176.117 0.342 0.000 1.128 50 I CA -0.698 60.812 61.300 0.350 0.000 1.031 50 I CB 2.566 40.787 38.000 0.368 0.000 1.235 50 I HN 0.864 nan 8.210 nan 0.000 0.423 51 T N 2.607 117.360 114.554 0.332 0.000 2.907 51 T HA 0.826 5.174 4.350 -0.004 0.000 0.290 51 T C -0.801 174.125 174.700 0.377 0.000 1.066 51 T CA -0.543 61.669 62.100 0.186 0.000 1.012 51 T CB 1.978 70.883 68.868 0.062 0.000 1.184 51 T HN 0.562 nan 8.240 nan 0.000 0.522 52 F N -2.035 118.103 119.950 0.314 0.000 2.741 52 F HA 0.673 5.198 4.527 -0.004 0.000 0.311 52 F C -1.365 174.483 175.800 0.079 0.000 1.149 52 F CA -1.504 56.711 58.000 0.358 0.000 0.930 52 F CB 0.488 39.606 39.000 0.197 0.000 1.312 52 F HN 0.727 nan 8.300 nan 0.000 0.450 53 H N 1.208 120.484 119.070 0.342 0.000 2.473 53 H HA 0.243 4.797 4.556 -0.004 0.000 0.327 53 H C 0.474 175.988 175.328 0.308 0.000 1.105 53 H CA 0.193 56.306 56.048 0.107 0.000 1.280 53 H CB 1.214 30.968 29.762 -0.013 0.000 1.450 53 H HN 0.698 nan 8.280 nan 0.000 0.492 54 D N 2.103 122.699 120.400 0.326 0.000 2.154 54 D HA -0.282 4.355 4.640 -0.004 0.000 0.190 54 D C 0.401 176.813 176.300 0.188 0.000 1.003 54 D CA 1.785 55.950 54.000 0.275 0.000 0.849 54 D CB -0.471 40.430 40.800 0.169 0.000 0.942 54 D HN 0.674 nan 8.370 nan 0.000 0.446 55 N N 0.195 118.986 118.700 0.152 0.000 2.515 55 N HA -0.011 4.727 4.740 -0.004 0.000 0.191 55 N C 0.616 176.210 175.510 0.139 0.000 1.182 55 N CA 0.262 53.388 53.050 0.125 0.000 0.879 55 N CB 0.252 38.824 38.487 0.141 0.000 0.984 55 N HN 0.203 nan 8.380 nan 0.000 0.453 56 D N 0.434 120.961 120.400 0.213 0.000 2.162 56 D HA -0.048 4.590 4.640 -0.004 0.000 0.203 56 D C 1.715 178.065 176.300 0.082 0.000 0.967 56 D CA 0.654 54.804 54.000 0.251 0.000 0.840 56 D CB 0.208 41.282 40.800 0.457 0.000 0.972 56 D HN 0.201 nan 8.370 nan 0.000 0.482 57 L N 0.055 121.240 121.223 -0.063 0.000 2.262 57 L HA 0.236 4.574 4.340 -0.004 0.000 0.197 57 L C 0.340 177.132 176.870 -0.130 0.000 1.073 57 L CA 0.758 55.444 54.840 -0.257 0.000 0.800 57 L CB 0.239 41.827 42.059 -0.785 0.000 0.987 57 L HN -0.204 nan 8.230 nan 0.000 0.470 58 I N 1.161 121.686 120.570 -0.075 0.000 2.312 58 I HA 0.317 4.484 4.170 -0.004 0.000 0.290 58 I C -2.144 173.992 176.117 0.033 0.000 1.008 58 I CA -2.028 59.257 61.300 -0.024 0.000 1.226 58 I CB 0.989 38.971 38.000 -0.030 0.000 1.371 58 I HN 0.018 nan 8.210 nan 0.000 0.468 59 P HA -0.029 nan 4.420 nan 0.000 0.269 59 P C 0.518 177.901 177.300 0.139 0.000 1.217 59 P CA -0.077 63.087 63.100 0.107 0.000 0.783 59 P CB 0.562 32.320 31.700 0.095 0.000 0.898 60 F N 2.308 122.294 119.950 0.060 0.000 2.134 60 F HA -0.215 4.310 4.527 -0.004 0.000 0.299 60 F C 1.547 177.383 175.800 0.060 0.000 1.097 60 F CA 2.252 60.297 58.000 0.075 0.000 1.264 60 F CB -0.306 38.763 39.000 0.115 0.000 1.001 60 F HN 0.320 nan 8.300 nan 0.000 0.479 61 D N 0.226 120.784 120.400 0.263 0.000 2.348 61 D HA 0.119 4.757 4.640 -0.004 0.000 0.211 61 D C 0.916 177.259 176.300 0.071 0.000 0.998 61 D CA 0.508 54.607 54.000 0.165 0.000 0.873 61 D CB -0.907 39.993 40.800 0.166 0.000 0.925 61 D HN 0.222 nan 8.370 nan 0.000 0.524 62 A N 0.964 123.815 122.820 0.051 0.000 2.587 62 A HA 0.374 4.692 4.320 -0.004 0.000 0.233 62 A C 1.003 178.588 177.584 0.002 0.000 1.049 62 A CA 0.452 52.503 52.037 0.024 0.000 0.754 62 A CB -0.267 18.741 19.000 0.014 0.000 0.977 62 A HN 0.414 nan 8.150 nan 0.000 0.509 63 T N -0.774 113.783 114.554 0.005 0.000 2.816 63 T HA 0.554 4.901 4.350 -0.004 0.000 0.282 63 T C 1.314 176.010 174.700 -0.006 0.000 0.993 63 T CA 0.369 62.468 62.100 -0.001 0.000 0.994 63 T CB 0.924 69.795 68.868 0.006 0.000 1.025 63 T HN 1.024 nan 8.240 nan 0.000 0.529 64 E N 0.171 120.366 120.200 -0.008 0.000 2.204 64 E HA 0.054 4.402 4.350 -0.004 0.000 0.195 64 E C 2.358 178.960 176.600 0.003 0.000 0.990 64 E CA 1.596 57.992 56.400 -0.006 0.000 0.821 64 E CB -1.185 28.512 29.700 -0.006 0.000 0.750 64 E HN 0.923 nan 8.360 nan 0.000 0.477 65 A N 0.828 123.652 122.820 0.006 0.000 1.873 65 A HA -0.138 4.180 4.320 -0.004 0.000 0.215 65 A C 2.217 179.809 177.584 0.013 0.000 1.186 65 A CA 1.679 53.722 52.037 0.011 0.000 0.616 65 A CB -0.253 18.753 19.000 0.011 0.000 0.823 65 A HN 0.549 nan 8.150 nan 0.000 0.442 66 E N -0.662 119.545 120.200 0.011 0.000 2.031 66 E HA -0.211 4.136 4.350 -0.004 0.000 0.193 66 E C 2.292 178.898 176.600 0.010 0.000 0.994 66 E CA 1.308 57.716 56.400 0.013 0.000 0.800 66 E CB -0.225 29.484 29.700 0.015 0.000 0.752 66 E HN 0.586 nan 8.360 nan 0.000 0.447 67 R N 1.249 121.752 120.500 0.004 0.000 2.112 67 R HA -0.241 4.097 4.340 -0.004 0.000 0.242 67 R C 2.074 178.379 176.300 0.009 0.000 1.137 67 R CA 1.988 58.087 56.100 -0.001 0.000 0.944 67 R CB -0.111 30.184 30.300 -0.007 0.000 0.857 67 R HN 0.191 nan 8.270 nan 0.000 0.435 68 E N 0.023 120.233 120.200 0.016 0.000 2.110 68 E HA -0.208 4.140 4.350 -0.004 0.000 0.193 68 E C 2.016 178.633 176.600 0.030 0.000 0.988 68 E CA 0.795 57.210 56.400 0.025 0.000 0.804 68 E CB -0.020 29.694 29.700 0.024 0.000 0.745 68 E HN 0.192 nan 8.360 nan 0.000 0.458 69 K N 1.212 121.628 120.400 0.026 0.000 2.002 69 K HA -0.130 4.188 4.320 -0.004 0.000 0.209 69 K C 2.105 178.729 176.600 0.039 0.000 1.048 69 K CA 0.983 57.288 56.287 0.030 0.000 0.930 69 K CB -0.431 32.084 32.500 0.025 0.000 0.714 69 K HN 0.129 nan 8.250 nan 0.000 0.438 70 I N 1.131 121.719 120.570 0.031 0.000 2.099 70 I HA -0.338 3.830 4.170 -0.004 0.000 0.239 70 I C 2.429 178.583 176.117 0.061 0.000 1.066 70 I CA 1.195 62.514 61.300 0.032 0.000 1.324 70 I CB -0.367 37.627 38.000 -0.009 0.000 1.037 70 I HN 0.082 nan 8.210 nan 0.000 0.401 71 L N 0.500 121.750 121.223 0.046 0.000 2.079 71 L HA -0.190 4.147 4.340 -0.004 0.000 0.210 71 L C 2.673 179.618 176.870 0.124 0.000 1.081 71 L CA 1.664 56.558 54.840 0.090 0.000 0.752 71 L CB -1.207 40.889 42.059 0.061 0.000 0.896 71 L HN 0.387 nan 8.230 nan 0.000 0.433 72 G N -0.384 108.467 108.800 0.085 0.000 2.421 72 G HA2 -0.240 3.718 3.960 -0.004 0.000 0.216 72 G HA3 -0.240 3.718 3.960 -0.004 0.000 0.216 72 G C 1.112 176.056 174.900 0.073 0.000 1.171 72 G CA 0.876 46.018 45.100 0.069 0.000 0.775 72 G HN 0.312 nan 8.290 nan 0.000 0.543 73 D N 0.024 120.475 120.400 0.084 0.000 2.117 73 D HA -0.075 4.563 4.640 -0.004 0.000 0.198 73 D C 1.965 178.323 176.300 0.096 0.000 0.982 73 D CA 0.373 54.422 54.000 0.082 0.000 0.828 73 D CB -0.456 40.396 40.800 0.085 0.000 0.967 73 D HN 0.268 nan 8.370 nan 0.000 0.464 74 F N 1.820 121.766 119.950 -0.007 0.000 2.069 74 F HA -0.209 4.316 4.527 -0.004 0.000 0.298 74 F C 1.854 177.647 175.800 -0.011 0.000 1.113 74 F CA 1.546 59.531 58.000 -0.025 0.000 1.214 74 F CB -0.420 38.534 39.000 -0.077 0.000 0.978 74 F HN -0.131 nan 8.300 nan 0.000 0.474 75 N N -0.372 118.373 118.700 0.076 0.000 2.223 75 N HA -0.218 4.520 4.740 -0.004 0.000 0.185 75 N C 1.710 177.181 175.510 -0.064 0.000 1.016 75 N CA 1.114 54.162 53.050 -0.003 0.000 0.863 75 N CB -0.273 38.257 38.487 0.072 0.000 0.983 75 N HN 0.320 nan 8.380 nan 0.000 0.429 76 Q N 0.874 120.651 119.800 -0.039 0.000 2.050 76 Q HA 0.025 4.363 4.340 -0.004 0.000 0.202 76 Q C 1.932 177.891 176.000 -0.069 0.000 0.980 76 Q CA 1.809 57.594 55.803 -0.030 0.000 0.840 76 Q CB -0.493 28.248 28.738 0.006 0.000 0.898 76 Q HN 0.364 nan 8.270 nan 0.000 0.424 77 A N 0.401 123.147 122.820 -0.123 0.000 1.883 77 A HA -0.170 4.148 4.320 -0.004 0.000 0.217 77 A C 2.141 179.525 177.584 -0.333 0.000 1.186 77 A CA 1.632 53.534 52.037 -0.225 0.000 0.624 77 A CB -0.938 17.889 19.000 -0.288 0.000 0.822 77 A HN 0.467 nan 8.150 nan 0.000 0.444 78 L N -0.625 120.377 121.223 -0.370 0.000 1.989 78 L HA -0.262 4.076 4.340 -0.004 0.000 0.211 78 L C 3.191 179.955 176.870 -0.176 0.000 1.071 78 L CA 2.226 56.887 54.840 -0.297 0.000 0.749 78 L CB -1.101 40.803 42.059 -0.258 0.000 0.890 78 L HN 0.555 nan 8.230 nan 0.000 0.431 79 K N 0.391 120.716 120.400 -0.125 0.000 1.977 79 K HA -0.261 4.057 4.320 -0.004 0.000 0.218 79 K C 1.732 178.294 176.600 -0.063 0.000 1.051 79 K CA 2.199 58.443 56.287 -0.072 0.000 0.953 79 K CB -1.458 31.016 32.500 -0.043 0.000 0.727 79 K HN 0.352 nan 8.250 nan 0.000 0.445 80 D N 0.230 120.601 120.400 -0.048 0.000 2.170 80 D HA -0.178 4.459 4.640 -0.004 0.000 0.193 80 D C 2.110 178.395 176.300 -0.026 0.000 1.004 80 D CA 2.793 56.790 54.000 -0.006 0.000 0.860 80 D CB -0.585 40.267 40.800 0.086 0.000 0.931 80 D HN 0.737 nan 8.370 nan 0.000 0.448 81 T N -4.334 110.165 114.554 -0.092 0.000 3.040 81 T HA 0.327 4.675 4.350 -0.004 0.000 0.252 81 T C 1.736 176.381 174.700 -0.092 0.000 1.064 81 T CA 0.968 63.005 62.100 -0.104 0.000 1.110 81 T CB 0.504 69.245 68.868 -0.211 0.000 0.921 81 T HN 0.271 nan 8.240 nan 0.000 0.480 82 G N 1.574 110.313 108.800 -0.102 0.000 2.143 82 G HA2 -0.199 3.758 3.960 -0.004 0.000 0.249 82 G HA3 -0.199 3.758 3.960 -0.004 0.000 0.249 82 G C -0.018 174.796 174.900 -0.143 0.000 0.981 82 G CA 0.209 45.249 45.100 -0.100 0.000 0.665 82 G HN 0.663 nan 8.290 nan 0.000 0.528 83 L N 0.548 121.677 121.223 -0.156 0.000 2.426 83 L HA 0.334 4.672 4.340 -0.004 0.000 0.271 83 L C 1.008 177.767 176.870 -0.184 0.000 1.169 83 L CA -0.235 54.501 54.840 -0.174 0.000 0.836 83 L CB 0.423 42.416 42.059 -0.109 0.000 1.112 83 L HN 0.032 nan 8.230 nan 0.000 0.465 84 K N 2.091 122.321 120.400 -0.283 0.000 2.209 84 K HA 0.537 4.855 4.320 -0.004 0.000 0.238 84 K C -0.616 175.971 176.600 -0.022 0.000 1.028 84 K CA -0.689 55.486 56.287 -0.187 0.000 0.935 84 K CB 1.564 33.888 32.500 -0.293 0.000 1.162 84 K HN 0.254 nan 8.250 nan 0.000 0.485 85 V N 2.782 122.735 119.914 0.065 0.000 2.383 85 V HA 0.130 4.248 4.120 -0.004 0.000 0.264 85 V C -2.025 174.128 176.094 0.098 0.000 1.001 85 V CA -1.129 61.260 62.300 0.148 0.000 0.828 85 V CB 1.143 33.119 31.823 0.254 0.000 1.069 85 V HN 0.554 nan 8.190 nan 0.000 0.451 86 P HA 0.041 nan 4.420 nan 0.000 0.222 86 P C 0.348 177.677 177.300 0.048 0.000 1.153 86 P CA 0.902 64.087 63.100 0.140 0.000 0.798 86 P CB 0.443 32.306 31.700 0.273 0.000 0.796 87 M N -0.386 119.184 119.600 -0.051 0.000 2.433 87 M HA 0.385 4.862 4.480 -0.004 0.000 0.290 87 M C -2.090 174.023 176.300 -0.312 0.000 1.173 87 M CA -0.933 54.241 55.300 -0.210 0.000 0.905 87 M CB 2.551 34.887 32.600 -0.441 0.000 1.692 87 M HN -0.418 nan 8.290 nan 0.000 0.462 88 V N 2.323 122.024 119.914 -0.355 0.000 2.823 88 V HA 0.821 4.938 4.120 -0.004 0.000 0.312 88 V C -0.364 175.345 176.094 -0.642 0.000 1.072 88 V CA -0.354 61.625 62.300 -0.536 0.000 0.937 88 V CB 2.288 33.867 31.823 -0.407 0.000 1.013 88 V HN 0.998 nan 8.190 nan 0.000 0.430 89 T N 1.834 116.016 114.554 -0.620 0.000 2.841 89 T HA 0.626 4.973 4.350 -0.004 0.000 0.296 89 T C -0.799 173.704 174.700 -0.327 0.000 1.166 89 T CA -0.239 61.460 62.100 -0.669 0.000 1.007 89 T CB 2.046 70.579 68.868 -0.559 0.000 1.253 89 T HN 0.742 nan 8.240 nan 0.000 0.511 90 T N 3.041 117.468 114.554 -0.212 0.000 2.888 90 T HA 0.463 4.811 4.350 -0.004 0.000 0.284 90 T C -0.314 174.377 174.700 -0.015 0.000 1.017 90 T CA -0.802 61.276 62.100 -0.038 0.000 1.022 90 T CB 1.060 69.920 68.868 -0.013 0.000 1.013 90 T HN 0.530 nan 8.240 nan 0.000 0.465 91 N N 2.618 121.225 118.700 -0.154 0.000 2.415 91 N HA 0.201 4.938 4.740 -0.004 0.000 0.246 91 N C -0.465 174.662 175.510 -0.638 0.000 1.078 91 N CA -0.301 52.380 53.050 -0.615 0.000 0.942 91 N CB 0.152 38.248 38.487 -0.652 0.000 1.140 91 N HN 0.576 nan 8.380 nan 0.000 0.501 92 L N 4.501 125.279 121.223 -0.740 0.000 3.218 92 L HA 0.276 4.614 4.340 -0.004 0.000 0.279 92 L C -0.011 176.468 176.870 -0.651 0.000 1.287 92 L CA -0.151 54.041 54.840 -1.080 0.000 1.024 92 L CB -0.265 41.270 42.059 -0.875 0.000 1.409 92 L HN 0.487 nan 8.230 nan 0.000 0.580 93 F N -5.142 114.657 119.950 -0.252 0.000 2.897 93 F HA 0.268 4.793 4.527 -0.004 0.000 0.364 93 F C 1.600 177.461 175.800 0.102 0.000 0.940 93 F CA -0.183 57.777 58.000 -0.066 0.000 1.106 93 F CB -0.249 38.645 39.000 -0.177 0.000 1.034 93 F HN -0.144 nan 8.300 nan 0.000 0.583 94 S N -0.689 114.981 115.700 -0.050 0.000 2.421 94 S HA -0.006 4.462 4.470 -0.004 0.000 0.224 94 S C 0.568 175.212 174.600 0.074 0.000 1.035 94 S CA 0.556 58.804 58.200 0.080 0.000 0.953 94 S CB -0.596 62.596 63.200 -0.013 0.000 0.810 94 S HN 0.542 nan 8.310 nan 0.000 0.497 95 H N 2.876 121.936 119.070 -0.017 0.000 2.790 95 H HA 0.134 4.688 4.556 -0.004 0.000 0.358 95 H C -1.985 173.245 175.328 -0.163 0.000 1.103 95 H CA -1.137 54.775 56.048 -0.228 0.000 1.426 95 H CB 0.715 30.122 29.762 -0.590 0.000 1.424 95 H HN -0.117 nan 8.280 nan 0.000 0.599 96 P HA -0.194 nan 4.420 nan 0.000 0.221 96 P C 1.438 178.698 177.300 -0.066 0.000 1.145 96 P CA 0.726 63.712 63.100 -0.191 0.000 0.795 96 P CB 0.163 31.691 31.700 -0.286 0.000 0.775 97 V N -1.353 118.561 119.914 0.001 0.000 2.490 97 V HA -0.178 3.940 4.120 -0.004 0.000 0.250 97 V C 1.185 177.177 176.094 -0.171 0.000 1.061 97 V CA 1.612 63.811 62.300 -0.169 0.000 1.064 97 V CB -0.938 30.665 31.823 -0.365 0.000 0.670 97 V HN -0.030 nan 8.190 nan 0.000 0.461 98 F N 1.206 121.230 119.950 0.124 0.000 2.663 98 F HA 0.211 4.736 4.527 -0.004 0.000 0.299 98 F C 1.961 177.781 175.800 0.033 0.000 1.143 98 F CA 0.009 58.054 58.000 0.076 0.000 1.387 98 F CB -0.823 38.211 39.000 0.055 0.000 1.019 98 F HN 0.276 nan 8.300 nan 0.000 0.523 99 K N -0.252 120.232 120.400 0.140 0.000 2.280 99 K HA -0.194 4.124 4.320 -0.004 0.000 0.202 99 K C 0.710 177.343 176.600 0.055 0.000 1.047 99 K CA 1.979 58.310 56.287 0.073 0.000 0.942 99 K CB -0.101 32.417 32.500 0.029 0.000 0.739 99 K HN 0.209 nan 8.250 nan 0.000 0.457 100 D N 0.022 120.469 120.400 0.078 0.000 2.469 100 D HA 0.198 4.836 4.640 -0.004 0.000 0.213 100 D C 0.022 176.369 176.300 0.078 0.000 1.135 100 D CA 0.708 54.745 54.000 0.063 0.000 0.834 100 D CB 1.105 41.949 40.800 0.073 0.000 1.009 100 D HN 0.466 nan 8.370 nan 0.000 0.507 101 G N -1.692 107.174 108.800 0.110 0.000 2.423 101 G HA2 0.258 4.216 3.960 -0.004 0.000 0.684 101 G HA3 0.258 4.216 3.960 -0.004 0.000 0.684 101 G C 0.491 175.512 174.900 0.202 0.000 1.309 101 G CA -0.373 44.780 45.100 0.088 0.000 0.950 101 G HN 0.289 nan 8.290 nan 0.000 0.587 102 G N -1.042 107.799 108.800 0.068 0.000 2.593 102 G HA2 0.444 4.402 3.960 -0.004 0.000 0.212 102 G HA3 0.444 4.402 3.960 -0.004 0.000 0.212 102 G C 1.383 176.436 174.900 0.254 0.000 1.934 102 G CA 0.975 46.122 45.100 0.078 0.000 0.861 102 G HN 0.568 nan 8.290 nan 0.000 0.629 103 F N 2.072 122.040 119.950 0.031 0.000 2.236 103 F HA -0.035 4.490 4.527 -0.004 0.000 0.302 103 F C 2.798 178.639 175.800 0.069 0.000 1.073 103 F CA 1.472 59.502 58.000 0.051 0.000 1.336 103 F CB -1.047 37.974 39.000 0.035 0.000 1.040 103 F HN 0.308 nan 8.300 nan 0.000 0.507 104 T N -4.277 110.437 114.554 0.266 0.000 3.174 104 T HA 0.199 4.546 4.350 -0.004 0.000 0.269 104 T C 0.638 175.452 174.700 0.189 0.000 1.017 104 T CA -0.064 62.162 62.100 0.210 0.000 0.899 104 T CB -0.290 68.735 68.868 0.260 0.000 1.077 104 T HN 0.010 nan 8.240 nan 0.000 0.552 105 S N 1.394 117.204 115.700 0.185 0.000 2.558 105 S HA 0.099 4.567 4.470 -0.004 0.000 0.288 105 S C 1.317 175.997 174.600 0.133 0.000 1.318 105 S CA -0.428 57.869 58.200 0.161 0.000 1.056 105 S CB 0.150 63.464 63.200 0.189 0.000 0.853 105 S HN 0.423 nan 8.310 nan 0.000 0.505 106 N N 2.462 121.229 118.700 0.112 0.000 2.223 106 N HA -0.059 4.679 4.740 -0.004 0.000 0.185 106 N C 0.250 175.808 175.510 0.080 0.000 1.016 106 N CA 0.656 53.761 53.050 0.091 0.000 0.863 106 N CB -0.297 38.238 38.487 0.080 0.000 0.983 106 N HN 0.695 nan 8.380 nan 0.000 0.429 107 D N 0.625 121.075 120.400 0.083 0.000 2.339 107 D HA -0.007 4.631 4.640 -0.004 0.000 0.256 107 D C 1.106 177.460 176.300 0.090 0.000 1.214 107 D CA -0.081 53.964 54.000 0.075 0.000 0.877 107 D CB 0.997 41.839 40.800 0.070 0.000 1.111 107 D HN 0.078 nan 8.370 nan 0.000 0.478 108 R N 2.420 122.964 120.500 0.074 0.000 2.120 108 R HA -0.157 4.180 4.340 -0.004 0.000 0.234 108 R C 2.102 178.457 176.300 0.092 0.000 1.123 108 R CA 1.816 57.962 56.100 0.076 0.000 0.975 108 R CB 0.017 30.350 30.300 0.054 0.000 0.866 108 R HN 0.466 nan 8.270 nan 0.000 0.446 109 S N -0.152 115.599 115.700 0.085 0.000 2.406 109 S HA -0.062 4.406 4.470 -0.004 0.000 0.228 109 S C 1.942 176.631 174.600 0.148 0.000 1.020 109 S CA 0.882 59.137 58.200 0.092 0.000 0.965 109 S CB -0.251 62.981 63.200 0.052 0.000 0.798 109 S HN 0.386 nan 8.310 nan 0.000 0.488 110 I N 1.572 122.236 120.570 0.156 0.000 2.353 110 I HA -0.077 4.091 4.170 -0.004 0.000 0.248 110 I C 2.976 179.282 176.117 0.316 0.000 1.119 110 I CA 0.879 62.324 61.300 0.241 0.000 1.417 110 I CB -0.287 37.824 38.000 0.184 0.000 1.078 110 I HN 0.232 nan 8.210 nan 0.000 0.421 111 R N 0.942 121.581 120.500 0.232 0.000 2.073 111 R HA -0.132 4.206 4.340 -0.004 0.000 0.234 111 R C 2.433 178.852 176.300 0.199 0.000 1.134 111 R CA 1.333 57.567 56.100 0.223 0.000 0.952 111 R CB -0.415 29.978 30.300 0.154 0.000 0.850 111 R HN 0.399 nan 8.270 nan 0.000 0.433 112 R N -0.182 120.418 120.500 0.167 0.000 2.092 112 R HA -0.109 4.229 4.340 -0.004 0.000 0.231 112 R C 2.158 178.581 176.300 0.205 0.000 1.119 112 R CA 1.306 57.489 56.100 0.137 0.000 0.970 112 R CB -0.487 29.878 30.300 0.109 0.000 0.864 112 R HN 0.160 nan 8.270 nan 0.000 0.440 113 F N 1.956 121.985 119.950 0.132 0.000 2.102 113 F HA -0.131 4.394 4.527 -0.004 0.000 0.298 113 F C 2.331 178.284 175.800 0.255 0.000 1.105 113 F CA 1.267 59.361 58.000 0.157 0.000 1.239 113 F CB -0.545 38.526 39.000 0.119 0.000 0.991 113 F HN -0.007 nan 8.300 nan 0.000 0.474 114 A N 0.348 123.288 122.820 0.200 0.000 1.883 114 A HA -0.189 4.128 4.320 -0.004 0.000 0.217 114 A C 2.137 179.833 177.584 0.186 0.000 1.186 114 A CA 1.828 53.971 52.037 0.176 0.000 0.624 114 A CB -1.368 17.839 19.000 0.345 0.000 0.822 114 A HN 0.494 nan 8.150 nan 0.000 0.444 115 L N -0.433 120.936 121.223 0.243 0.000 2.083 115 L HA -0.017 4.321 4.340 -0.004 0.000 0.209 115 L C 2.584 179.461 176.870 0.011 0.000 1.083 115 L CA 2.077 57.004 54.840 0.144 0.000 0.752 115 L CB -0.706 41.302 42.059 -0.086 0.000 0.899 115 L HN 0.340 nan 8.230 nan 0.000 0.433 116 A N -0.875 121.929 122.820 -0.027 0.000 1.929 116 A HA -0.189 4.129 4.320 -0.004 0.000 0.216 116 A C 2.434 180.010 177.584 -0.014 0.000 1.176 116 A CA 1.560 53.567 52.037 -0.049 0.000 0.628 116 A CB -0.511 18.526 19.000 0.061 0.000 0.816 116 A HN 0.447 nan 8.150 nan 0.000 0.444 117 K N -0.195 120.128 120.400 -0.129 0.000 2.057 117 K HA -0.099 4.218 4.320 -0.004 0.000 0.207 117 K C 1.832 178.432 176.600 0.001 0.000 1.049 117 K CA 1.626 57.830 56.287 -0.138 0.000 0.931 117 K CB -0.234 32.058 32.500 -0.347 0.000 0.714 117 K HN 0.242 nan 8.250 nan 0.000 0.440 118 V N 1.709 121.648 119.914 0.041 0.000 2.358 118 V HA -0.244 3.873 4.120 -0.004 0.000 0.246 118 V C 2.315 178.401 176.094 -0.014 0.000 1.047 118 V CA 1.475 63.857 62.300 0.138 0.000 1.035 118 V CB -0.310 31.688 31.823 0.291 0.000 0.658 118 V HN 0.329 nan 8.190 nan 0.000 0.452 119 L N -0.755 120.374 121.223 -0.157 0.000 2.012 119 L HA -0.245 4.092 4.340 -0.004 0.000 0.210 119 L C 2.537 179.189 176.870 -0.365 0.000 1.073 119 L CA 2.073 56.661 54.840 -0.420 0.000 0.748 119 L CB -0.785 40.898 42.059 -0.626 0.000 0.891 119 L HN 0.430 nan 8.230 nan 0.000 0.431 120 H N -1.295 117.710 119.070 -0.107 0.000 2.387 120 H HA -0.161 4.393 4.556 -0.004 0.000 0.299 120 H C 2.127 177.473 175.328 0.031 0.000 1.090 120 H CA 1.601 57.633 56.048 -0.027 0.000 1.332 120 H CB -0.039 29.707 29.762 -0.026 0.000 1.386 120 H HN 0.244 nan 8.280 nan 0.000 0.516 121 N N 0.482 119.277 118.700 0.159 0.000 2.223 121 N HA -0.107 4.630 4.740 -0.004 0.000 0.185 121 N C 1.559 177.178 175.510 0.181 0.000 1.016 121 N CA 0.758 53.941 53.050 0.221 0.000 0.863 121 N CB -0.134 38.539 38.487 0.309 0.000 0.983 121 N HN 0.340 nan 8.380 nan 0.000 0.429 122 I N 0.141 120.664 120.570 -0.078 0.000 2.286 122 I HA -0.237 3.930 4.170 -0.004 0.000 0.248 122 I C 1.376 177.427 176.117 -0.108 0.000 1.115 122 I CA 0.988 62.141 61.300 -0.246 0.000 1.392 122 I CB -0.200 37.677 38.000 -0.206 0.000 1.065 122 I HN 0.125 nan 8.210 nan 0.000 0.418 123 D N 0.623 121.051 120.400 0.048 0.000 2.097 123 D HA -0.164 4.474 4.640 -0.004 0.000 0.197 123 D C 1.995 178.284 176.300 -0.018 0.000 0.984 123 D CA 1.105 55.130 54.000 0.042 0.000 0.826 123 D CB -0.325 40.606 40.800 0.220 0.000 0.973 123 D HN 0.152 nan 8.370 nan 0.000 0.460 124 L N 0.988 122.256 121.223 0.075 0.000 2.017 124 L HA -0.076 4.262 4.340 -0.004 0.000 0.208 124 L C 2.132 179.052 176.870 0.083 0.000 1.073 124 L CA 1.885 56.791 54.840 0.109 0.000 0.745 124 L CB -0.857 41.306 42.059 0.172 0.000 0.894 124 L HN -0.017 nan 8.230 nan 0.000 0.432 125 A N -0.234 122.635 122.820 0.081 0.000 1.873 125 A HA -0.237 4.080 4.320 -0.004 0.000 0.218 125 A C 2.482 180.034 177.584 -0.054 0.000 1.193 125 A CA 2.491 54.566 52.037 0.064 0.000 0.629 125 A CB -1.428 17.706 19.000 0.223 0.000 0.826 125 A HN 0.623 nan 8.150 nan 0.000 0.447 126 A N -0.648 122.021 122.820 -0.251 0.000 1.865 126 A HA -0.243 4.075 4.320 -0.004 0.000 0.217 126 A C 2.075 179.544 177.584 -0.192 0.000 1.191 126 A CA 1.975 53.767 52.037 -0.410 0.000 0.623 126 A CB -0.728 17.529 19.000 -1.238 0.000 0.826 126 A HN 0.682 nan 8.150 nan 0.000 0.444 127 E N -0.819 119.308 120.200 -0.121 0.000 2.130 127 E HA -0.218 4.130 4.350 -0.004 0.000 0.196 127 E C 1.820 178.446 176.600 0.043 0.000 0.998 127 E CA 1.541 57.937 56.400 -0.007 0.000 0.806 127 E CB -0.163 29.557 29.700 0.034 0.000 0.738 127 E HN 0.562 nan 8.360 nan 0.000 0.459 128 M N -0.977 118.668 119.600 0.075 0.000 2.562 128 M HA 0.040 4.518 4.480 -0.004 0.000 0.257 128 M C 1.408 177.760 176.300 0.086 0.000 1.099 128 M CA 1.180 56.558 55.300 0.130 0.000 1.099 128 M CB 0.140 32.870 32.600 0.216 0.000 1.427 128 M HN 0.339 nan 8.290 nan 0.000 0.489 129 G N 1.389 110.214 108.800 0.041 0.000 2.182 129 G HA2 -0.153 3.805 3.960 -0.004 0.000 0.248 129 G HA3 -0.153 3.805 3.960 -0.004 0.000 0.248 129 G C 0.200 175.124 174.900 0.040 0.000 1.042 129 G CA 0.202 45.322 45.100 0.033 0.000 0.775 129 G HN 0.748 nan 8.290 nan 0.000 0.501 130 A N -0.607 122.233 122.820 0.034 0.000 2.371 130 A HA 0.696 5.014 4.320 -0.004 0.000 0.257 130 A C 1.059 178.670 177.584 0.045 0.000 1.089 130 A CA 0.783 52.843 52.037 0.037 0.000 0.794 130 A CB 0.389 19.396 19.000 0.011 0.000 1.029 130 A HN 0.613 nan 8.150 nan 0.000 0.488 131 E N 0.336 120.572 120.200 0.060 0.000 2.364 131 E HA 0.110 4.458 4.350 -0.004 0.000 0.196 131 E C -0.177 176.467 176.600 0.073 0.000 0.990 131 E CA 0.684 57.118 56.400 0.057 0.000 0.886 131 E CB 0.357 30.090 29.700 0.055 0.000 0.866 131 E HN 0.524 nan 8.360 nan 0.000 0.493 132 T N 0.499 115.098 114.554 0.075 0.000 2.841 132 T HA 0.434 4.782 4.350 -0.004 0.000 0.283 132 T C -1.501 173.246 174.700 0.078 0.000 1.000 132 T CA -0.639 61.515 62.100 0.089 0.000 0.977 132 T CB 1.295 70.186 68.868 0.039 0.000 0.979 132 T HN 0.021 nan 8.240 nan 0.000 0.446 133 F N 3.565 123.510 119.950 -0.008 0.000 2.382 133 F HA 0.604 5.129 4.527 -0.004 0.000 0.361 133 F C -0.529 175.262 175.800 -0.015 0.000 1.109 133 F CA -0.732 57.252 58.000 -0.026 0.000 1.031 133 F CB 0.666 39.682 39.000 0.027 0.000 1.234 133 F HN 0.289 nan 8.300 nan 0.000 0.445 134 V N 6.901 126.547 119.914 -0.446 0.000 2.686 134 V HA 0.330 4.448 4.120 -0.004 0.000 0.295 134 V C 0.107 176.023 176.094 -0.297 0.000 1.057 134 V CA -0.436 61.704 62.300 -0.266 0.000 1.012 134 V CB 1.723 33.390 31.823 -0.260 0.000 1.006 134 V HN 0.709 nan 8.190 nan 0.000 0.477 135 M N 4.452 124.023 119.600 -0.048 0.000 2.022 135 M HA 0.267 4.745 4.480 -0.004 0.000 0.298 135 M C -1.575 174.777 176.300 0.087 0.000 0.909 135 M CA -0.184 55.118 55.300 0.003 0.000 0.914 135 M CB 1.557 34.210 32.600 0.088 0.000 1.486 135 M HN 0.788 nan 8.290 nan 0.000 0.415 136 W N 3.873 125.111 121.300 -0.104 0.000 2.283 136 W HA 0.604 5.262 4.660 -0.004 0.000 0.317 136 W C 0.145 176.590 176.519 -0.123 0.000 1.042 136 W CA -0.922 56.369 57.345 -0.089 0.000 1.348 136 W CB 1.134 30.539 29.460 -0.091 0.000 1.216 136 W HN 0.699 nan 8.180 nan 0.000 0.404 137 G N 3.982 112.433 108.800 -0.581 0.000 3.343 137 G HA2 0.281 4.238 3.960 -0.004 0.000 0.264 137 G HA3 0.281 4.238 3.960 -0.004 0.000 0.264 137 G C 0.955 175.259 174.900 -0.993 0.000 0.884 137 G CA 0.035 44.742 45.100 -0.656 0.000 1.916 137 G HN 0.837 nan 8.290 nan 0.000 0.618 138 G N 1.203 108.990 108.800 -1.690 0.000 2.448 138 G HA2 -0.146 3.812 3.960 -0.004 0.000 0.219 138 G HA3 -0.146 3.812 3.960 -0.004 0.000 0.219 138 G C 1.615 176.044 174.900 -0.784 0.000 1.127 138 G CA 0.109 44.110 45.100 -1.832 0.000 0.766 138 G HN 0.453 nan 8.290 nan 0.000 0.552 139 R N 0.504 120.692 120.500 -0.520 0.000 2.432 139 R HA 0.133 4.471 4.340 -0.004 0.000 0.260 139 R C -0.411 175.738 176.300 -0.252 0.000 0.935 139 R CA -0.029 55.904 56.100 -0.278 0.000 1.080 139 R CB 0.491 30.726 30.300 -0.107 0.000 1.155 139 R HN 0.292 nan 8.270 nan 0.000 0.531 140 E N 1.474 121.487 120.200 -0.311 0.000 2.052 140 E HA 0.444 4.792 4.350 -0.004 0.000 0.283 140 E C 0.659 176.905 176.600 -0.590 0.000 1.071 140 E CA -0.126 56.145 56.400 -0.215 0.000 0.851 140 E CB 1.164 30.832 29.700 -0.053 0.000 1.066 140 E HN 0.347 nan 8.360 nan 0.000 0.396 141 G N 1.351 109.689 108.800 -0.770 0.000 2.455 141 G HA2 0.376 4.334 3.960 -0.004 0.000 0.223 141 G HA3 0.376 4.334 3.960 -0.004 0.000 0.223 141 G C -1.005 173.554 174.900 -0.569 0.000 1.226 141 G CA 0.006 44.404 45.100 -1.170 0.000 0.948 141 G HN 0.776 nan 8.290 nan 0.000 0.478 142 S N -1.786 113.669 115.700 -0.410 0.000 2.615 142 S HA 0.647 5.115 4.470 -0.004 0.000 0.268 142 S C -0.301 174.127 174.600 -0.286 0.000 1.146 142 S CA 0.120 58.178 58.200 -0.238 0.000 0.818 142 S CB 1.957 65.094 63.200 -0.105 0.000 1.111 142 S HN 0.566 nan 8.310 nan 0.000 0.465 143 E N -0.625 119.333 120.200 -0.403 0.000 2.413 143 E HA 0.354 4.702 4.350 -0.004 0.000 0.203 143 E C -1.017 175.126 176.600 -0.761 0.000 0.957 143 E CA 0.654 56.652 56.400 -0.670 0.000 0.950 143 E CB 0.213 29.345 29.700 -0.946 0.000 0.957 143 E HN 0.600 nan 8.360 nan 0.000 0.497 144 Y N -0.151 120.141 120.300 -0.014 0.000 2.462 144 Y HA 0.310 4.857 4.550 -0.004 0.000 0.346 144 Y C 0.580 176.489 175.900 0.015 0.000 0.976 144 Y CA -1.391 56.710 58.100 0.002 0.000 1.044 144 Y CB 1.353 39.816 38.460 0.005 0.000 1.230 144 Y HN -0.228 nan 8.280 nan 0.000 0.455 145 D N 1.829 122.321 120.400 0.153 0.000 2.219 145 D HA -0.065 4.573 4.640 -0.004 0.000 0.205 145 D C 1.921 178.290 176.300 0.115 0.000 0.970 145 D CA 1.403 55.469 54.000 0.110 0.000 0.851 145 D CB -0.144 40.707 40.800 0.086 0.000 0.943 145 D HN 0.933 nan 8.370 nan 0.000 0.488 146 G N -0.124 108.749 108.800 0.122 0.000 2.920 146 G HA2 -0.066 3.892 3.960 -0.004 0.000 0.208 146 G HA3 -0.066 3.892 3.960 -0.004 0.000 0.208 146 G C 1.578 176.539 174.900 0.102 0.000 1.159 146 G CA -0.017 45.139 45.100 0.094 0.000 0.784 146 G HN 0.119 nan 8.290 nan 0.000 0.535 147 S N -0.099 115.682 115.700 0.135 0.000 2.423 147 S HA 0.090 4.558 4.470 -0.004 0.000 0.231 147 S C 0.930 175.603 174.600 0.121 0.000 1.014 147 S CA 0.823 59.103 58.200 0.133 0.000 0.965 147 S CB 0.104 63.395 63.200 0.152 0.000 0.785 147 S HN 0.151 nan 8.310 nan 0.000 0.495 148 K N 1.365 121.844 120.400 0.132 0.000 2.435 148 K HA 0.303 4.621 4.320 -0.004 0.000 0.251 148 K C -1.347 175.304 176.600 0.085 0.000 0.954 148 K CA -0.714 55.653 56.287 0.134 0.000 0.820 148 K CB 1.315 33.965 32.500 0.251 0.000 1.292 148 K HN -0.071 nan 8.250 nan 0.000 0.436 149 D N 3.081 123.510 120.400 0.049 0.000 2.359 149 D HA 0.147 4.785 4.640 -0.004 0.000 0.230 149 D C 0.949 177.232 176.300 -0.029 0.000 1.118 149 D CA -0.236 53.775 54.000 0.018 0.000 0.844 149 D CB 0.779 41.585 40.800 0.011 0.000 1.059 149 D HN 0.400 nan 8.370 nan 0.000 0.493 150 L N 3.319 124.523 121.223 -0.032 0.000 2.131 150 L HA -0.150 4.188 4.340 -0.004 0.000 0.210 150 L C 2.451 179.233 176.870 -0.147 0.000 1.092 150 L CA 1.314 56.087 54.840 -0.112 0.000 0.759 150 L CB -0.341 41.702 42.059 -0.026 0.000 0.903 150 L HN 0.454 nan 8.230 nan 0.000 0.435 151 A N 0.044 122.819 122.820 -0.074 0.000 1.872 151 A HA -0.059 4.259 4.320 -0.004 0.000 0.214 151 A C 2.566 180.114 177.584 -0.061 0.000 1.187 151 A CA 1.421 53.426 52.037 -0.052 0.000 0.614 151 A CB -0.655 18.332 19.000 -0.021 0.000 0.826 151 A HN 0.354 nan 8.150 nan 0.000 0.442 152 A N 0.066 122.854 122.820 -0.054 0.000 1.902 152 A HA 0.126 4.444 4.320 -0.004 0.000 0.217 152 A C 2.501 180.045 177.584 -0.067 0.000 1.181 152 A CA 2.163 54.177 52.037 -0.040 0.000 0.623 152 A CB -1.063 17.929 19.000 -0.015 0.000 0.818 152 A HN 1.074 nan 8.150 nan 0.000 0.443 153 A N -0.237 122.489 122.820 -0.158 0.000 1.883 153 A HA -0.116 4.202 4.320 -0.004 0.000 0.217 153 A C 2.174 179.611 177.584 -0.244 0.000 1.186 153 A CA 1.691 53.562 52.037 -0.277 0.000 0.624 153 A CB -0.631 17.962 19.000 -0.678 0.000 0.822 153 A HN 0.492 nan 8.150 nan 0.000 0.444 154 L N -0.778 120.316 121.223 -0.215 0.000 2.109 154 L HA -0.136 4.202 4.340 -0.004 0.000 0.207 154 L C 2.022 178.961 176.870 0.115 0.000 1.086 154 L CA 1.128 55.955 54.840 -0.022 0.000 0.760 154 L CB -0.561 41.493 42.059 -0.009 0.000 0.910 154 L HN 0.289 nan 8.230 nan 0.000 0.437 155 D N -0.124 120.300 120.400 0.041 0.000 2.117 155 D HA -0.129 4.509 4.640 -0.004 0.000 0.197 155 D C 2.378 178.708 176.300 0.050 0.000 0.987 155 D CA 0.898 54.923 54.000 0.041 0.000 0.829 155 D CB -0.079 40.726 40.800 0.008 0.000 0.961 155 D HN 0.120 nan 8.370 nan 0.000 0.460 156 R N 0.117 120.641 120.500 0.040 0.000 2.092 156 R HA -0.030 4.308 4.340 -0.004 0.000 0.231 156 R C 2.224 178.578 176.300 0.090 0.000 1.119 156 R CA 0.471 56.599 56.100 0.046 0.000 0.970 156 R CB -0.810 29.521 30.300 0.052 0.000 0.864 156 R HN 0.269 nan 8.270 nan 0.000 0.440 157 M N 0.760 120.450 119.600 0.149 0.000 2.086 157 M HA -0.133 4.345 4.480 -0.004 0.000 0.261 157 M C 2.357 178.898 176.300 0.401 0.000 1.067 157 M CA 1.654 57.105 55.300 0.251 0.000 1.116 157 M CB -0.223 32.406 32.600 0.049 0.000 1.348 157 M HN -0.064 nan 8.290 nan 0.000 0.407 158 R N -0.092 120.688 120.500 0.467 0.000 2.096 158 R HA -0.249 4.089 4.340 -0.004 0.000 0.240 158 R C 2.220 178.567 176.300 0.079 0.000 1.139 158 R CA 2.337 58.585 56.100 0.248 0.000 0.952 158 R CB -0.594 29.728 30.300 0.036 0.000 0.854 158 R HN 0.652 nan 8.270 nan 0.000 0.436 159 E N -1.057 119.156 120.200 0.021 0.000 2.070 159 E HA -0.177 4.171 4.350 -0.004 0.000 0.197 159 E C 1.834 178.336 176.600 -0.162 0.000 1.004 159 E CA 1.565 57.930 56.400 -0.058 0.000 0.805 159 E CB -0.361 29.303 29.700 -0.061 0.000 0.744 159 E HN 0.553 nan 8.360 nan 0.000 0.451 160 G N 0.271 108.869 108.800 -0.337 0.000 2.421 160 G HA2 -0.236 3.722 3.960 -0.004 0.000 0.216 160 G HA3 -0.236 3.722 3.960 -0.004 0.000 0.216 160 G C 1.654 176.308 174.900 -0.409 0.000 1.171 160 G CA 1.045 45.622 45.100 -0.871 0.000 0.775 160 G HN 0.249 nan 8.290 nan 0.000 0.543 161 V N 1.052 120.968 119.914 0.004 0.000 2.358 161 V HA -0.118 4.000 4.120 -0.004 0.000 0.246 161 V C 2.502 178.680 176.094 0.140 0.000 1.047 161 V CA 2.045 64.475 62.300 0.217 0.000 1.035 161 V CB -0.348 31.703 31.823 0.380 0.000 0.658 161 V HN 0.230 nan 8.190 nan 0.000 0.452 162 D N -0.092 120.364 120.400 0.093 0.000 2.149 162 D HA -0.101 4.537 4.640 -0.004 0.000 0.201 162 D C 2.322 178.705 176.300 0.139 0.000 0.972 162 D CA 1.668 55.760 54.000 0.153 0.000 0.835 162 D CB -0.190 40.646 40.800 0.061 0.000 0.966 162 D HN 0.402 nan 8.370 nan 0.000 0.476 163 T N 0.785 115.350 114.554 0.018 0.000 2.674 163 T HA -0.146 4.201 4.350 -0.004 0.000 0.265 163 T C 2.037 176.741 174.700 0.007 0.000 1.039 163 T CA 1.718 63.812 62.100 -0.011 0.000 1.150 163 T CB -0.397 68.416 68.868 -0.092 0.000 0.864 163 T HN 0.172 nan 8.240 nan 0.000 0.427 164 A N 1.498 124.318 122.820 -0.001 0.000 1.940 164 A HA 0.057 4.375 4.320 -0.004 0.000 0.219 164 A C 2.630 180.255 177.584 0.068 0.000 1.176 164 A CA 2.040 54.098 52.037 0.036 0.000 0.631 164 A CB -1.126 17.919 19.000 0.076 0.000 0.814 164 A HN 0.535 nan 8.150 nan 0.000 0.446 165 A N -0.636 122.229 122.820 0.075 0.000 1.873 165 A HA 0.170 4.487 4.320 -0.004 0.000 0.215 165 A C 2.433 179.938 177.584 -0.131 0.000 1.186 165 A CA 1.833 53.896 52.037 0.042 0.000 0.616 165 A CB -1.374 17.713 19.000 0.144 0.000 0.823 165 A HN 0.743 nan 8.150 nan 0.000 0.442 166 G N -1.826 106.852 108.800 -0.203 0.000 2.422 166 G HA2 -0.261 3.697 3.960 -0.004 0.000 0.218 166 G HA3 -0.261 3.697 3.960 -0.004 0.000 0.218 166 G C 1.548 176.364 174.900 -0.140 0.000 1.146 166 G CA 1.263 46.154 45.100 -0.349 0.000 0.769 166 G HN 0.578 nan 8.290 nan 0.000 0.547 167 Y N 1.240 121.447 120.300 -0.155 0.000 2.163 167 Y HA -0.045 4.503 4.550 -0.004 0.000 0.288 167 Y C 2.586 178.390 175.900 -0.159 0.000 1.136 167 Y CA 1.252 59.267 58.100 -0.142 0.000 1.147 167 Y CB -0.175 38.217 38.460 -0.113 0.000 0.987 167 Y HN 0.179 nan 8.280 nan 0.000 0.509 168 I N 0.297 120.812 120.570 -0.092 0.000 2.118 168 I HA -0.389 3.778 4.170 -0.004 0.000 0.241 168 I C 2.439 178.416 176.117 -0.232 0.000 1.070 168 I CA 1.879 63.111 61.300 -0.113 0.000 1.327 168 I CB -0.465 37.554 38.000 0.032 0.000 1.034 168 I HN 0.166 nan 8.210 nan 0.000 0.405 169 K N 0.489 120.767 120.400 -0.203 0.000 2.009 169 K HA -0.215 4.103 4.320 -0.004 0.000 0.210 169 K C 1.788 178.243 176.600 -0.241 0.000 1.049 169 K CA 1.851 58.018 56.287 -0.201 0.000 0.929 169 K CB -0.244 32.119 32.500 -0.229 0.000 0.714 169 K HN 0.272 nan 8.250 nan 0.000 0.440 170 D N 0.448 120.681 120.400 -0.278 0.000 2.218 170 D HA -0.118 4.519 4.640 -0.004 0.000 0.204 170 D C 1.359 177.424 176.300 -0.392 0.000 0.976 170 D CA 1.124 54.956 54.000 -0.281 0.000 0.853 170 D CB 0.150 40.811 40.800 -0.232 0.000 0.939 170 D HN 0.086 nan 8.370 nan 0.000 0.481 171 K N -0.556 119.482 120.400 -0.604 0.000 2.358 171 K HA 0.189 4.506 4.320 -0.004 0.000 0.197 171 K C 0.946 177.165 176.600 -0.635 0.000 1.025 171 K CA 0.263 56.083 56.287 -0.778 0.000 1.104 171 K CB 1.059 32.639 32.500 -1.534 0.000 0.855 171 K HN 0.070 nan 8.250 nan 0.000 0.531 172 G N 2.371 110.926 108.800 -0.408 0.000 2.323 172 G HA2 -0.280 3.678 3.960 -0.004 0.000 0.292 172 G HA3 -0.280 3.678 3.960 -0.004 0.000 0.292 172 G C -0.363 174.477 174.900 -0.101 0.000 1.040 172 G CA 0.188 45.161 45.100 -0.211 0.000 0.942 172 G HN 0.143 nan 8.290 nan 0.000 0.506 173 Y N -0.253 119.976 120.300 -0.117 0.000 2.336 173 Y HA 0.274 4.822 4.550 -0.003 0.000 0.331 173 Y C 1.178 177.046 175.900 -0.053 0.000 1.211 173 Y CA -1.647 56.404 58.100 -0.080 0.000 1.346 173 Y CB 0.655 39.059 38.460 -0.093 0.000 1.271 173 Y HN 0.197 nan 8.280 nan 0.000 0.538 174 N N 3.953 122.739 118.700 0.144 0.000 3.188 174 N HA 0.244 4.982 4.740 -0.004 0.000 0.279 174 N C -1.536 174.010 175.510 0.061 0.000 1.213 174 N CA 0.176 53.267 53.050 0.067 0.000 1.138 174 N CB -0.343 38.172 38.487 0.047 0.000 1.417 174 N HN 0.509 nan 8.380 nan 0.000 0.526 175 L N 1.307 122.575 121.223 0.075 0.000 2.434 175 L HA 0.519 4.856 4.340 -0.004 0.000 0.260 175 L C -0.272 176.661 176.870 0.105 0.000 0.983 175 L CA -0.792 54.100 54.840 0.087 0.000 0.820 175 L CB 2.768 44.887 42.059 0.100 0.000 1.361 175 L HN 0.082 nan 8.230 nan 0.000 0.410 176 R N 1.668 122.251 120.500 0.140 0.000 2.803 176 R HA 0.689 5.026 4.340 -0.004 0.000 0.276 176 R C -1.115 175.392 176.300 0.344 0.000 0.978 176 R CA -0.886 55.355 56.100 0.235 0.000 0.939 176 R CB 2.619 32.996 30.300 0.129 0.000 1.179 176 R HN 0.437 nan 8.270 nan 0.000 0.472 177 I N 1.361 122.162 120.570 0.385 0.000 2.428 177 I HA 0.400 4.568 4.170 -0.004 0.000 0.296 177 I C -0.094 176.205 176.117 0.303 0.000 0.985 177 I CA -0.330 61.184 61.300 0.355 0.000 1.260 177 I CB 1.814 40.002 38.000 0.315 0.000 1.389 177 I HN 0.576 nan 8.210 nan 0.000 0.484 178 A N 7.414 130.370 122.820 0.227 0.000 2.335 178 A HA 0.718 5.035 4.320 -0.004 0.000 0.304 178 A C -0.766 176.881 177.584 0.106 0.000 1.118 178 A CA -0.550 51.564 52.037 0.129 0.000 0.757 178 A CB 0.739 19.855 19.000 0.195 0.000 1.188 178 A HN 0.639 nan 8.150 nan 0.000 0.460 179 L N 1.585 122.863 121.223 0.092 0.000 2.326 179 L HA 0.472 4.809 4.340 -0.004 0.000 0.278 179 L C 0.509 177.457 176.870 0.131 0.000 1.092 179 L CA -0.245 54.666 54.840 0.117 0.000 0.810 179 L CB 1.300 43.435 42.059 0.128 0.000 1.153 179 L HN 0.842 nan 8.230 nan 0.000 0.439 180 E N 4.843 125.152 120.200 0.183 0.000 2.149 180 E HA 0.354 4.701 4.350 -0.004 0.000 0.255 180 E C -2.480 174.327 176.600 0.346 0.000 0.888 180 E CA -1.994 54.554 56.400 0.247 0.000 0.742 180 E CB 1.476 31.326 29.700 0.250 0.000 1.164 180 E HN 0.267 nan 8.360 nan 0.000 0.422 181 P HA 0.150 nan 4.420 nan 0.000 0.271 181 P C -1.285 176.191 177.300 0.294 0.000 1.218 181 P CA -0.227 63.011 63.100 0.231 0.000 0.780 181 P CB 0.704 32.511 31.700 0.179 0.000 0.901 182 K N 3.099 123.584 120.400 0.141 0.000 2.565 182 K HA 0.296 4.614 4.320 -0.004 0.000 0.251 182 K C -2.352 174.208 176.600 -0.067 0.000 0.956 182 K CA -1.729 54.523 56.287 -0.059 0.000 0.809 182 K CB 2.077 34.491 32.500 -0.144 0.000 1.267 182 K HN 0.084 nan 8.250 nan 0.000 0.438 183 P HA -0.099 nan 4.420 nan 0.000 0.218 183 P C -0.653 176.579 177.300 -0.113 0.000 1.152 183 P CA 0.912 63.958 63.100 -0.091 0.000 0.826 183 P CB 0.046 31.713 31.700 -0.056 0.000 0.790 184 N N -1.435 117.200 118.700 -0.108 0.000 2.927 184 N HA 0.098 4.836 4.740 -0.004 0.000 0.248 184 N C -1.278 174.183 175.510 -0.082 0.000 1.443 184 N CA -0.513 52.474 53.050 -0.104 0.000 0.870 184 N CB 1.510 39.946 38.487 -0.085 0.000 1.444 184 N HN -0.135 nan 8.380 nan 0.000 0.519 185 E N -0.079 120.081 120.200 -0.067 0.000 7.387 185 E HA -0.092 4.256 4.350 -0.004 0.000 0.318 185 E C -2.105 174.512 176.600 0.028 0.000 0.824 185 E CA -0.093 56.292 56.400 -0.026 0.000 1.347 185 E CB 0.218 29.917 29.700 -0.002 0.000 0.927 185 E HN 0.607 nan 8.360 nan 0.000 0.269 186 P HA -0.017 nan 4.420 nan 0.000 0.245 186 P C 0.160 177.404 177.300 -0.093 0.000 1.212 186 P CA 0.508 63.585 63.100 -0.039 0.000 0.774 186 P CB 0.273 31.963 31.700 -0.017 0.000 0.999 187 R N -0.341 120.073 120.500 -0.143 0.000 2.532 187 R HA 0.404 4.742 4.340 -0.004 0.000 0.272 187 R C 1.900 178.096 176.300 -0.174 0.000 1.032 187 R CA -0.171 55.817 56.100 -0.186 0.000 1.089 187 R CB -0.712 29.429 30.300 -0.264 0.000 1.098 187 R HN -0.040 nan 8.270 nan 0.000 0.526 188 G N 0.299 108.980 108.800 -0.200 0.000 2.408 188 G HA2 -0.125 3.833 3.960 -0.004 0.000 0.217 188 G HA3 -0.125 3.833 3.960 -0.004 0.000 0.217 188 G C -0.117 174.683 174.900 -0.167 0.000 1.150 188 G CA 0.701 45.697 45.100 -0.173 0.000 0.776 188 G HN 0.466 nan 8.290 nan 0.000 0.542 189 D N -0.418 119.854 120.400 -0.214 0.000 2.863 189 D HA 0.439 5.077 4.640 -0.004 0.000 0.245 189 D C -0.767 175.325 176.300 -0.347 0.000 1.211 189 D CA -0.337 53.529 54.000 -0.222 0.000 0.888 189 D CB 2.401 43.094 40.800 -0.178 0.000 1.483 189 D HN 0.018 nan 8.370 nan 0.000 0.533 190 I N 1.674 122.058 120.570 -0.310 0.000 2.498 190 I HA 0.300 4.468 4.170 -0.004 0.000 0.301 190 I C 0.032 175.946 176.117 -0.339 0.000 0.984 190 I CA -0.786 60.277 61.300 -0.395 0.000 1.204 190 I CB 0.951 38.788 38.000 -0.271 0.000 1.362 190 I HN 0.125 nan 8.210 nan 0.000 0.471 191 F N 5.051 124.905 119.950 -0.159 0.000 2.459 191 F HA 0.296 4.821 4.527 -0.004 0.000 0.346 191 F C 0.725 176.418 175.800 -0.179 0.000 1.128 191 F CA -0.690 57.215 58.000 -0.158 0.000 1.268 191 F CB 0.079 38.991 39.000 -0.147 0.000 1.161 191 F HN 0.243 nan 8.300 nan 0.000 0.583 192 L N 1.993 123.231 121.223 0.026 0.000 3.550 192 L HA -0.184 4.154 4.340 -0.004 0.000 0.523 192 L C -1.795 175.047 176.870 -0.047 0.000 1.312 192 L CA -0.393 54.444 54.840 -0.006 0.000 0.864 192 L CB -1.309 40.720 42.059 -0.051 0.000 1.592 192 L HN 0.481 nan 8.230 nan 0.000 0.859 193 P HA -0.070 nan 4.420 nan 0.000 0.229 193 P C 0.760 178.038 177.300 -0.038 0.000 1.160 193 P CA 1.774 64.776 63.100 -0.162 0.000 0.777 193 P CB 0.300 31.837 31.700 -0.272 0.000 0.814 194 T N -5.396 109.208 114.554 0.082 0.000 2.804 194 T HA 0.335 4.683 4.350 -0.004 0.000 0.290 194 T C 1.062 175.902 174.700 0.233 0.000 1.099 194 T CA -0.639 61.579 62.100 0.196 0.000 1.011 194 T CB 1.199 70.216 68.868 0.248 0.000 1.291 194 T HN -0.292 nan 8.240 nan 0.000 0.523 195 V N 1.290 121.322 119.914 0.196 0.000 2.324 195 V HA -0.050 4.068 4.120 -0.004 0.000 0.250 195 V C 2.911 179.094 176.094 0.147 0.000 1.060 195 V CA 2.743 65.136 62.300 0.157 0.000 1.042 195 V CB -1.458 30.434 31.823 0.116 0.000 0.650 195 V HN 1.091 nan 8.190 nan 0.000 0.450 196 G N -1.034 107.846 108.800 0.134 0.000 2.440 196 G HA2 -0.283 3.675 3.960 -0.004 0.000 0.218 196 G HA3 -0.283 3.675 3.960 -0.004 0.000 0.218 196 G C 1.257 176.173 174.900 0.026 0.000 1.154 196 G CA 1.259 46.384 45.100 0.042 0.000 0.767 196 G HN 0.649 nan 8.290 nan 0.000 0.552 197 H N 0.236 119.358 119.070 0.087 0.000 2.353 197 H HA 0.055 4.609 4.556 -0.004 0.000 0.300 197 H C 2.819 178.222 175.328 0.124 0.000 1.090 197 H CA 1.165 57.271 56.048 0.097 0.000 1.327 197 H CB -0.617 29.193 29.762 0.080 0.000 1.383 197 H HN 0.346 nan 8.280 nan 0.000 0.508 198 G N 0.734 109.678 108.800 0.240 0.000 2.459 198 G HA2 -0.239 3.718 3.960 -0.004 0.000 0.217 198 G HA3 -0.239 3.718 3.960 -0.004 0.000 0.217 198 G C 1.642 176.661 174.900 0.197 0.000 1.183 198 G CA 1.101 46.317 45.100 0.194 0.000 0.776 198 G HN 0.296 nan 8.290 nan 0.000 0.552 199 L N 0.714 122.020 121.223 0.138 0.000 2.083 199 L HA -0.034 4.303 4.340 -0.004 0.000 0.209 199 L C 3.408 180.337 176.870 0.099 0.000 1.083 199 L CA 0.987 55.885 54.840 0.097 0.000 0.752 199 L CB -0.398 41.709 42.059 0.081 0.000 0.899 199 L HN 0.318 nan 8.230 nan 0.000 0.433 200 A N -0.027 122.859 122.820 0.110 0.000 1.855 200 A HA -0.263 4.055 4.320 -0.004 0.000 0.215 200 A C 2.185 179.846 177.584 0.128 0.000 1.191 200 A CA 1.528 53.619 52.037 0.091 0.000 0.613 200 A CB -0.929 18.110 19.000 0.066 0.000 0.829 200 A HN 0.364 nan 8.150 nan 0.000 0.442 201 F N 0.942 120.919 119.950 0.046 0.000 2.091 201 F HA -0.220 4.305 4.527 -0.003 0.000 0.299 201 F C 1.960 177.780 175.800 0.032 0.000 1.103 201 F CA 1.885 59.913 58.000 0.046 0.000 1.228 201 F CB -0.358 38.683 39.000 0.069 0.000 0.984 201 F HN 0.198 nan 8.300 nan 0.000 0.477 202 I N 0.259 120.881 120.570 0.087 0.000 2.335 202 I HA -0.274 3.893 4.170 -0.004 0.000 0.251 202 I C 1.952 177.999 176.117 -0.116 0.000 1.129 202 I CA 1.246 62.519 61.300 -0.045 0.000 1.402 202 I CB -0.581 37.438 38.000 0.032 0.000 1.069 202 I HN 0.120 nan 8.210 nan 0.000 0.424 203 E N 0.489 120.641 120.200 -0.079 0.000 2.472 203 E HA -0.144 4.204 4.350 -0.004 0.000 0.200 203 E C 1.693 178.222 176.600 -0.117 0.000 1.046 203 E CA 0.677 57.032 56.400 -0.075 0.000 0.871 203 E CB -0.101 29.580 29.700 -0.033 0.000 0.806 203 E HN 0.540 nan 8.360 nan 0.000 0.533 204 Q N -0.361 119.323 119.800 -0.194 0.000 2.282 204 Q HA 0.214 4.552 4.340 -0.004 0.000 0.206 204 Q C 0.674 176.506 176.000 -0.280 0.000 0.878 204 Q CA -0.052 55.619 55.803 -0.220 0.000 0.944 204 Q CB 0.716 29.313 28.738 -0.235 0.000 1.100 204 Q HN 0.266 nan 8.270 nan 0.000 0.509 205 L N 0.975 122.019 121.223 -0.298 0.000 2.375 205 L HA 0.147 4.485 4.340 -0.004 0.000 0.271 205 L C 1.779 178.525 176.870 -0.207 0.000 1.107 205 L CA -0.096 54.586 54.840 -0.265 0.000 0.806 205 L CB 0.896 42.819 42.059 -0.225 0.000 1.146 205 L HN 0.134 nan 8.230 nan 0.000 0.447 206 E N 1.126 121.168 120.200 -0.264 0.000 2.072 206 E HA -0.139 4.209 4.350 -0.004 0.000 0.190 206 E C 0.496 176.821 176.600 -0.459 0.000 0.982 206 E CA 0.856 57.019 56.400 -0.394 0.000 0.803 206 E CB 0.309 29.702 29.700 -0.512 0.000 0.755 206 E HN 0.580 nan 8.360 nan 0.000 0.453 207 H N -0.673 118.382 119.070 -0.025 0.000 2.539 207 H HA 0.214 4.767 4.556 -0.004 0.000 0.293 207 H C 1.166 176.504 175.328 0.017 0.000 1.156 207 H CA 0.413 56.462 56.048 0.001 0.000 1.012 207 H CB 0.510 30.282 29.762 0.016 0.000 1.600 207 H HN 0.264 nan 8.280 nan 0.000 0.538 208 G N 1.215 110.045 108.800 0.050 0.000 2.462 208 G HA2 -0.280 3.677 3.960 -0.004 0.000 0.220 208 G HA3 -0.280 3.677 3.960 -0.004 0.000 0.220 208 G C 1.528 176.483 174.900 0.092 0.000 1.121 208 G CA 0.854 45.978 45.100 0.041 0.000 0.758 208 G HN 0.508 nan 8.290 nan 0.000 0.559 209 D N 1.617 122.084 120.400 0.111 0.000 2.149 209 D HA -0.193 4.444 4.640 -0.004 0.000 0.198 209 D C 2.273 178.694 176.300 0.201 0.000 0.990 209 D CA 1.360 55.438 54.000 0.130 0.000 0.839 209 D CB -0.461 40.396 40.800 0.095 0.000 0.948 209 D HN 0.612 nan 8.370 nan 0.000 0.460 210 I N -1.776 118.920 120.570 0.211 0.000 3.928 210 I HA 0.237 4.404 4.170 -0.004 0.000 0.335 210 I C -0.319 176.031 176.117 0.388 0.000 1.325 210 I CA -0.585 60.879 61.300 0.272 0.000 1.107 210 I CB 0.643 38.742 38.000 0.166 0.000 1.014 210 I HN -0.295 nan 8.210 nan 0.000 0.400 211 V N 1.881 121.960 119.914 0.275 0.000 2.459 211 V HA 0.885 5.002 4.120 -0.004 0.000 0.295 211 V C 0.584 176.541 176.094 -0.227 0.000 1.029 211 V CA -0.155 62.223 62.300 0.130 0.000 0.874 211 V CB 0.936 32.833 31.823 0.122 0.000 0.985 211 V HN 0.431 nan 8.190 nan 0.000 0.438 212 G N 3.461 111.851 108.800 -0.683 0.000 3.058 212 G HA2 0.725 4.683 3.960 -0.004 0.000 0.282 212 G HA3 0.725 4.683 3.960 -0.004 0.000 0.282 212 G C -1.511 173.049 174.900 -0.566 0.000 1.248 212 G CA -0.672 43.650 45.100 -1.297 0.000 0.822 212 G HN 0.480 nan 8.290 nan 0.000 0.579 213 L N -0.208 120.771 121.223 -0.406 0.000 2.303 213 L HA 0.544 4.881 4.340 -0.004 0.000 0.266 213 L C -0.906 175.989 176.870 0.043 0.000 1.011 213 L CA -0.810 53.980 54.840 -0.083 0.000 0.818 213 L CB 2.219 44.259 42.059 -0.031 0.000 1.326 213 L HN 0.643 nan 8.230 nan 0.000 0.435 214 N N 1.412 120.170 118.700 0.096 0.000 2.752 214 N HA 0.319 5.056 4.740 -0.004 0.000 0.260 214 N C -2.721 172.866 175.510 0.128 0.000 1.562 214 N CA -1.273 51.865 53.050 0.146 0.000 0.788 214 N CB 1.013 39.592 38.487 0.154 0.000 1.192 214 N HN 0.123 nan 8.380 nan 0.000 0.503 215 P HA 0.118 nan 4.420 nan 0.000 0.269 215 P C -0.895 176.500 177.300 0.158 0.000 1.215 215 P CA 0.151 63.365 63.100 0.190 0.000 0.780 215 P CB 0.729 32.563 31.700 0.223 0.000 0.898 216 E N 0.394 120.612 120.200 0.029 0.000 2.241 216 E HA 0.212 4.560 4.350 -0.004 0.000 0.263 216 E C 0.424 176.699 176.600 -0.542 0.000 0.882 216 E CA -0.426 55.777 56.400 -0.328 0.000 0.769 216 E CB 0.751 29.955 29.700 -0.827 0.000 1.185 216 E HN 0.254 nan 8.360 nan 0.000 0.415 217 T N 2.763 116.673 114.554 -1.073 0.000 2.594 217 T HA -0.274 4.073 4.350 -0.004 0.000 0.266 217 T C 1.587 175.927 174.700 -0.601 0.000 1.070 217 T CA 1.903 63.116 62.100 -1.478 0.000 1.166 217 T CB -0.495 67.886 68.868 -0.812 0.000 0.862 217 T HN 0.730 nan 8.240 nan 0.000 0.436 218 G N 0.420 109.011 108.800 -0.349 0.000 2.418 218 G HA2 -0.239 3.719 3.960 -0.004 0.000 0.217 218 G HA3 -0.239 3.719 3.960 -0.004 0.000 0.217 218 G C 1.233 176.128 174.900 -0.008 0.000 1.158 218 G CA 0.979 45.986 45.100 -0.156 0.000 0.771 218 G HN 0.680 nan 8.290 nan 0.000 0.545 219 H N 0.280 119.263 119.070 -0.145 0.000 2.326 219 H HA -0.024 4.530 4.556 -0.004 0.000 0.301 219 H C 2.549 177.870 175.328 -0.012 0.000 1.081 219 H CA 0.977 56.984 56.048 -0.069 0.000 1.334 219 H CB 0.254 29.989 29.762 -0.045 0.000 1.385 219 H HN 0.288 nan 8.280 nan 0.000 0.504 220 E N 1.132 121.430 120.200 0.162 0.000 2.204 220 E HA -0.139 4.209 4.350 -0.004 0.000 0.194 220 E C 1.973 178.633 176.600 0.099 0.000 0.989 220 E CA 0.663 57.165 56.400 0.170 0.000 0.824 220 E CB -0.142 29.734 29.700 0.294 0.000 0.756 220 E HN 0.650 nan 8.360 nan 0.000 0.477 221 Q N -0.094 119.733 119.800 0.045 0.000 2.369 221 Q HA 0.053 4.391 4.340 -0.004 0.000 0.206 221 Q C 2.005 178.000 176.000 -0.008 0.000 0.963 221 Q CA 0.609 56.416 55.803 0.007 0.000 0.894 221 Q CB -0.122 28.598 28.738 -0.030 0.000 0.965 221 Q HN 0.279 nan 8.270 nan 0.000 0.475 222 M N -0.520 119.077 119.600 -0.005 0.000 2.394 222 M HA -0.048 4.429 4.480 -0.004 0.000 0.264 222 M C 1.678 177.974 176.300 -0.007 0.000 1.073 222 M CA 0.941 56.230 55.300 -0.019 0.000 1.111 222 M CB 0.222 32.807 32.600 -0.025 0.000 1.401 222 M HN 0.139 nan 8.290 nan 0.000 0.448 223 A N -0.543 122.284 122.820 0.012 0.000 2.348 223 A HA 0.490 4.807 4.320 -0.004 0.000 0.224 223 A C 1.484 179.077 177.584 0.014 0.000 1.227 223 A CA 0.447 52.493 52.037 0.015 0.000 0.885 223 A CB -0.396 18.624 19.000 0.034 0.000 0.933 223 A HN 0.556 nan 8.150 nan 0.000 0.506 224 G N -0.342 108.463 108.800 0.008 0.000 2.198 224 G HA2 -0.222 3.735 3.960 -0.004 0.000 0.260 224 G HA3 -0.222 3.735 3.960 -0.004 0.000 0.260 224 G C 0.089 174.990 174.900 0.001 0.000 1.025 224 G CA 0.564 45.663 45.100 -0.002 0.000 0.769 224 G HN 0.450 nan 8.290 nan 0.000 0.507 225 L N -0.332 120.906 121.223 0.025 0.000 2.439 225 L HA 0.395 4.732 4.340 -0.004 0.000 0.259 225 L C 0.825 177.712 176.870 0.027 0.000 1.129 225 L CA -1.034 53.822 54.840 0.027 0.000 0.803 225 L CB 0.750 42.849 42.059 0.067 0.000 1.161 225 L HN 0.170 nan 8.230 nan 0.000 0.462 226 N N 0.720 119.405 118.700 -0.025 0.000 2.406 226 N HA -0.006 4.732 4.740 -0.004 0.000 0.251 226 N C 0.512 176.078 175.510 0.094 0.000 1.069 226 N CA -0.027 52.991 53.050 -0.054 0.000 0.947 226 N CB 0.742 39.001 38.487 -0.381 0.000 1.111 226 N HN 0.494 nan 8.380 nan 0.000 0.497 227 F N 3.665 123.623 119.950 0.013 0.000 2.171 227 F HA -0.142 4.383 4.527 -0.004 0.000 0.300 227 F C 1.974 177.820 175.800 0.076 0.000 1.090 227 F CA 1.484 59.513 58.000 0.047 0.000 1.293 227 F CB -0.262 38.767 39.000 0.049 0.000 1.013 227 F HN 0.453 nan 8.300 nan 0.000 0.486 228 T N -1.118 113.450 114.554 0.023 0.000 2.821 228 T HA -0.182 4.166 4.350 -0.004 0.000 0.267 228 T C 1.826 176.551 174.700 0.041 0.000 1.046 228 T CA 1.675 63.770 62.100 -0.009 0.000 1.139 228 T CB -0.631 68.310 68.868 0.121 0.000 0.871 228 T HN 0.479 nan 8.240 nan 0.000 0.454 229 H N 0.385 119.406 119.070 -0.082 0.000 2.321 229 H HA -0.022 4.531 4.556 -0.004 0.000 0.300 229 H C 2.741 178.023 175.328 -0.077 0.000 1.087 229 H CA 0.922 56.927 56.048 -0.072 0.000 1.319 229 H CB -0.357 29.365 29.762 -0.067 0.000 1.379 229 H HN 0.434 nan 8.280 nan 0.000 0.501 230 G N 1.827 110.651 108.800 0.040 0.000 2.459 230 G HA2 -0.244 3.713 3.960 -0.004 0.000 0.217 230 G HA3 -0.244 3.713 3.960 -0.004 0.000 0.217 230 G C 1.813 176.649 174.900 -0.107 0.000 1.183 230 G CA 1.270 46.358 45.100 -0.019 0.000 0.776 230 G HN 0.517 nan 8.290 nan 0.000 0.552 231 I N -0.786 119.603 120.570 -0.302 0.000 2.394 231 I HA 0.122 4.290 4.170 -0.004 0.000 0.251 231 I C 2.825 178.902 176.117 -0.067 0.000 1.136 231 I CA 1.372 62.506 61.300 -0.278 0.000 1.425 231 I CB -0.416 37.243 38.000 -0.568 0.000 1.079 231 I HN 0.154 nan 8.210 nan 0.000 0.425 232 A N 0.980 123.805 122.820 0.009 0.000 1.883 232 A HA -0.307 4.010 4.320 -0.004 0.000 0.217 232 A C 2.483 180.192 177.584 0.207 0.000 1.186 232 A CA 2.303 54.465 52.037 0.208 0.000 0.624 232 A CB -0.966 18.132 19.000 0.164 0.000 0.822 232 A HN 0.670 nan 8.150 nan 0.000 0.444 233 Q N -0.883 118.973 119.800 0.094 0.000 2.084 233 Q HA -0.123 4.214 4.340 -0.004 0.000 0.202 233 Q C 2.249 178.387 176.000 0.231 0.000 0.978 233 Q CA 1.541 57.429 55.803 0.141 0.000 0.844 233 Q CB -0.326 28.451 28.738 0.064 0.000 0.898 233 Q HN 0.646 nan 8.270 nan 0.000 0.426 234 A N 0.757 123.660 122.820 0.138 0.000 1.877 234 A HA -0.170 4.148 4.320 -0.004 0.000 0.216 234 A C 2.037 179.720 177.584 0.166 0.000 1.186 234 A CA 0.974 53.082 52.037 0.119 0.000 0.620 234 A CB -0.811 18.219 19.000 0.049 0.000 0.822 234 A HN 0.489 nan 8.150 nan 0.000 0.443 235 L N -2.016 119.327 121.223 0.201 0.000 2.012 235 L HA -0.226 4.112 4.340 -0.004 0.000 0.210 235 L C 2.518 179.565 176.870 0.296 0.000 1.073 235 L CA 2.269 57.269 54.840 0.266 0.000 0.748 235 L CB -0.448 41.797 42.059 0.310 0.000 0.891 235 L HN 0.798 nan 8.230 nan 0.000 0.431 236 W N 0.536 121.901 121.300 0.107 0.000 2.342 236 W HA -0.245 4.414 4.660 -0.003 0.000 0.297 236 W C 2.272 178.802 176.519 0.019 0.000 1.213 236 W CA 1.942 59.289 57.345 0.002 0.000 1.251 236 W CB -0.164 29.246 29.460 -0.084 0.000 1.136 236 W HN 0.161 nan 8.180 nan 0.000 0.526 237 A N -0.274 122.585 122.820 0.064 0.000 2.167 237 A HA 0.005 4.323 4.320 -0.004 0.000 0.214 237 A C 0.898 178.449 177.584 -0.054 0.000 1.151 237 A CA 1.180 53.154 52.037 -0.105 0.000 0.735 237 A CB -0.497 18.537 19.000 0.056 0.000 0.802 237 A HN 0.427 nan 8.150 nan 0.000 0.467 238 E N -1.729 118.494 120.200 0.039 0.000 2.596 238 E HA -0.147 4.201 4.350 -0.004 0.000 0.272 238 E C -0.261 176.477 176.600 0.230 0.000 1.039 238 E CA 0.519 56.989 56.400 0.117 0.000 0.804 238 E CB -0.773 28.966 29.700 0.066 0.000 1.373 238 E HN 0.452 nan 8.360 nan 0.000 0.404 239 K N 0.003 120.509 120.400 0.178 0.000 2.447 239 K HA 0.153 4.470 4.320 -0.004 0.000 0.205 239 K C 0.135 176.781 176.600 0.075 0.000 1.059 239 K CA -0.323 56.004 56.287 0.067 0.000 1.065 239 K CB 0.476 32.938 32.500 -0.063 0.000 0.885 239 K HN 0.079 nan 8.250 nan 0.000 0.545 240 L N 2.055 123.424 121.223 0.244 0.000 2.375 240 L HA 0.211 4.548 4.340 -0.004 0.000 0.276 240 L C 0.227 177.402 176.870 0.508 0.000 1.162 240 L CA 0.132 55.107 54.840 0.225 0.000 0.991 240 L CB -0.344 41.786 42.059 0.117 0.000 1.315 240 L HN -0.095 nan 8.230 nan 0.000 0.431 241 F N 2.703 122.775 119.950 0.204 0.000 2.664 241 F HA 0.232 4.756 4.527 -0.004 0.000 0.296 241 F C 1.176 177.191 175.800 0.357 0.000 1.125 241 F CA 0.010 58.160 58.000 0.250 0.000 1.444 241 F CB -0.476 38.634 39.000 0.184 0.000 1.114 241 F HN 0.560 nan 8.300 nan 0.000 0.576 242 H N -1.800 117.496 119.070 0.376 0.000 2.917 242 H HA 0.463 5.016 4.556 -0.004 0.000 0.299 242 H C -1.536 173.816 175.328 0.041 0.000 1.418 242 H CA -0.691 55.502 56.048 0.241 0.000 1.138 242 H CB 1.797 31.647 29.762 0.146 0.000 1.830 242 H HN -0.071 nan 8.280 nan 0.000 0.514 243 I N 1.339 121.759 120.570 -0.250 0.000 2.913 243 I HA 0.193 4.360 4.170 -0.004 0.000 0.302 243 I C -1.497 174.601 176.117 -0.031 0.000 1.246 243 I CA -0.612 60.605 61.300 -0.139 0.000 1.010 243 I CB 2.336 40.117 38.000 -0.365 0.000 1.259 243 I HN 0.458 nan 8.210 nan 0.000 0.434 244 D N 6.674 127.080 120.400 0.009 0.000 2.440 244 D HA 0.487 5.124 4.640 -0.004 0.000 0.239 244 D C -0.912 175.266 176.300 -0.204 0.000 1.084 244 D CA 0.058 54.036 54.000 -0.037 0.000 0.843 244 D CB 1.761 42.547 40.800 -0.023 0.000 1.097 244 D HN 0.272 nan 8.370 nan 0.000 0.531 245 L N 3.375 124.409 121.223 -0.315 0.000 2.295 245 L HA 0.532 4.870 4.340 -0.004 0.000 0.285 245 L C 0.278 177.128 176.870 -0.034 0.000 1.035 245 L CA -0.572 54.095 54.840 -0.289 0.000 0.806 245 L CB 0.838 42.470 42.059 -0.712 0.000 1.214 245 L HN 0.438 nan 8.230 nan 0.000 0.426 246 N N 1.558 120.323 118.700 0.110 0.000 3.427 246 N HA 0.559 5.296 4.740 -0.004 0.000 0.313 246 N C -1.021 174.541 175.510 0.088 0.000 1.491 246 N CA -0.539 52.585 53.050 0.122 0.000 0.870 246 N CB 1.064 39.559 38.487 0.014 0.000 1.763 246 N HN 0.497 nan 8.380 nan 0.000 0.502 247 G N -1.551 107.247 108.800 -0.003 0.000 2.563 247 G HA2 0.585 4.543 3.960 -0.004 0.000 0.302 247 G HA3 0.585 4.543 3.960 -0.004 0.000 0.302 247 G C -1.815 173.039 174.900 -0.077 0.000 1.301 247 G CA -0.356 44.711 45.100 -0.056 0.000 0.965 247 G HN 0.669 nan 8.290 nan 0.000 0.480 248 Q N -0.130 119.614 119.800 -0.093 0.000 2.284 248 Q HA 0.453 4.791 4.340 -0.004 0.000 0.269 248 Q C -0.937 175.003 176.000 -0.100 0.000 1.026 248 Q CA -0.550 55.184 55.803 -0.116 0.000 0.831 248 Q CB 1.615 30.280 28.738 -0.123 0.000 1.322 248 Q HN 0.501 nan 8.270 nan 0.000 0.419 249 R N 2.576 123.010 120.500 -0.111 0.000 2.666 249 R HA 0.666 5.003 4.340 -0.004 0.000 0.275 249 R C -0.310 175.936 176.300 -0.091 0.000 1.266 249 R CA 0.174 56.224 56.100 -0.084 0.000 1.401 249 R CB 0.643 30.903 30.300 -0.067 0.000 1.145 249 R HN 0.947 nan 8.270 nan 0.000 0.581 250 G N 1.854 110.606 108.800 -0.079 0.000 2.663 250 G HA2 -0.208 3.749 3.960 -0.004 0.000 0.686 250 G HA3 -0.208 3.749 3.960 -0.004 0.000 0.686 250 G C -0.398 174.453 174.900 -0.082 0.000 1.288 250 G CA -1.117 43.940 45.100 -0.071 0.000 0.836 250 G HN 0.433 nan 8.290 nan 0.000 0.584 251 I N 2.125 122.662 120.570 -0.055 0.000 2.347 251 I HA 0.439 4.607 4.170 -0.004 0.000 0.294 251 I C 0.827 176.918 176.117 -0.044 0.000 1.090 251 I CA 0.485 61.758 61.300 -0.045 0.000 1.314 251 I CB 0.145 38.131 38.000 -0.024 0.000 1.423 251 I HN 0.859 nan 8.210 nan 0.000 0.503 252 K N 5.176 125.535 120.400 -0.068 0.000 2.719 252 K HA 0.254 4.572 4.320 -0.004 0.000 0.281 252 K C -0.872 175.688 176.600 -0.067 0.000 0.991 252 K CA -1.059 55.206 56.287 -0.037 0.000 0.760 252 K CB 0.463 32.922 32.500 -0.068 0.000 1.438 252 K HN 0.215 nan 8.250 nan 0.000 0.350 253 Y N 1.199 121.496 120.300 -0.004 0.000 2.607 253 Y HA 0.126 4.674 4.550 -0.004 0.000 0.348 253 Y C -0.070 175.815 175.900 -0.025 0.000 1.261 253 Y CA -0.406 57.687 58.100 -0.011 0.000 1.480 253 Y CB -0.011 38.456 38.460 0.010 0.000 1.358 253 Y HN 0.524 nan 8.280 nan 0.000 0.630 254 D N 2.063 122.460 120.400 -0.005 0.000 2.348 254 D HA 0.021 4.658 4.640 -0.004 0.000 0.253 254 D C -0.041 176.189 176.300 -0.118 0.000 1.161 254 D CA -0.355 53.579 54.000 -0.111 0.000 0.876 254 D CB 1.481 42.253 40.800 -0.047 0.000 1.160 254 D HN 0.872 nan 8.370 nan 0.000 0.459 255 Q N 0.873 120.516 119.800 -0.262 0.000 2.163 255 Q HA -0.062 4.276 4.340 -0.004 0.000 0.198 255 Q C -0.317 175.618 176.000 -0.109 0.000 0.954 255 Q CA 0.237 55.933 55.803 -0.178 0.000 0.851 255 Q CB 0.045 28.646 28.738 -0.229 0.000 0.928 255 Q HN 0.513 nan 8.270 nan 0.000 0.459 256 D N 0.501 120.835 120.400 -0.109 0.000 2.699 256 D HA -0.142 4.496 4.640 -0.004 0.000 0.239 256 D C -0.755 175.545 176.300 -0.000 0.000 1.136 256 D CA 0.588 54.541 54.000 -0.078 0.000 0.668 256 D CB -1.402 39.303 40.800 -0.158 0.000 1.060 256 D HN 0.212 nan 8.370 nan 0.000 0.429 257 L N -0.955 120.272 121.223 0.007 0.000 2.479 257 L HA 0.317 4.654 4.340 -0.004 0.000 0.248 257 L C 1.417 178.305 176.870 0.029 0.000 1.205 257 L CA -0.899 53.966 54.840 0.042 0.000 0.817 257 L CB 0.282 42.358 42.059 0.029 0.000 1.162 257 L HN -0.169 nan 8.230 nan 0.000 0.486 258 V N 0.601 120.434 119.914 -0.136 0.000 2.872 258 V HA -0.143 3.975 4.120 -0.004 0.000 0.307 258 V C 0.228 176.181 176.094 -0.235 0.000 1.072 258 V CA -0.005 62.046 62.300 -0.416 0.000 1.148 258 V CB 0.395 31.674 31.823 -0.907 0.000 0.954 258 V HN 0.371 nan 8.190 nan 0.000 0.490 259 F N 3.763 123.550 119.950 -0.272 0.000 2.602 259 F HA 0.445 4.970 4.527 -0.004 0.000 0.385 259 F C 1.192 176.952 175.800 -0.066 0.000 1.063 259 F CA 1.065 59.020 58.000 -0.077 0.000 1.233 259 F CB 0.092 39.170 39.000 0.130 0.000 1.067 259 F HN 0.757 nan 8.300 nan 0.000 0.564 260 G N 4.382 112.804 108.800 -0.631 0.000 2.238 260 G HA2 -0.291 3.667 3.960 -0.004 0.000 0.217 260 G HA3 -0.291 3.667 3.960 -0.004 0.000 0.217 260 G C 0.945 175.810 174.900 -0.059 0.000 0.996 260 G CA 0.206 45.064 45.100 -0.402 0.000 0.632 260 G HN 0.792 nan 8.290 nan 0.000 0.503 261 H N 0.917 119.871 119.070 -0.193 0.000 2.539 261 H HA 0.363 4.917 4.556 -0.004 0.000 0.269 261 H C 1.988 177.251 175.328 -0.108 0.000 0.980 261 H CA 0.073 56.048 56.048 -0.121 0.000 1.152 261 H CB 0.660 30.375 29.762 -0.079 0.000 1.407 261 H HN 0.508 nan 8.280 nan 0.000 0.564 262 G N 0.279 109.065 108.800 -0.024 0.000 3.227 262 G HA2 -0.075 3.883 3.960 -0.004 0.000 0.171 262 G HA3 -0.075 3.883 3.960 -0.004 0.000 0.171 262 G C -0.397 174.457 174.900 -0.075 0.000 1.463 262 G CA -0.359 44.705 45.100 -0.060 0.000 1.016 262 G HN 0.128 nan 8.290 nan 0.000 0.594 263 D N 0.619 120.973 120.400 -0.076 0.000 2.367 263 D HA 0.087 4.725 4.640 -0.004 0.000 0.255 263 D C 1.397 177.656 176.300 -0.068 0.000 1.300 263 D CA -0.436 53.532 54.000 -0.055 0.000 0.959 263 D CB 0.937 41.720 40.800 -0.029 0.000 1.064 263 D HN 0.057 nan 8.370 nan 0.000 0.509 264 L N 3.926 125.103 121.223 -0.076 0.000 2.027 264 L HA -0.131 4.207 4.340 -0.004 0.000 0.206 264 L C 2.105 178.959 176.870 -0.027 0.000 1.074 264 L CA 1.799 56.584 54.840 -0.091 0.000 0.745 264 L CB -0.803 41.195 42.059 -0.100 0.000 0.898 264 L HN 0.370 nan 8.230 nan 0.000 0.433 265 T N -1.568 112.993 114.554 0.010 0.000 2.759 265 T HA -0.202 4.145 4.350 -0.004 0.000 0.269 265 T C 2.095 176.962 174.700 0.277 0.000 1.042 265 T CA 1.575 63.745 62.100 0.116 0.000 1.140 265 T CB -0.439 68.493 68.868 0.106 0.000 0.864 265 T HN 0.402 nan 8.240 nan 0.000 0.455 266 S N 0.671 116.484 115.700 0.187 0.000 2.368 266 S HA -0.069 4.398 4.470 -0.004 0.000 0.225 266 S C 2.391 177.132 174.600 0.236 0.000 1.030 266 S CA 1.218 59.552 58.200 0.222 0.000 0.999 266 S CB -0.534 62.748 63.200 0.137 0.000 0.844 266 S HN 0.550 nan 8.310 nan 0.000 0.459 267 A N 0.867 123.751 122.820 0.106 0.000 1.858 267 A HA -0.049 4.269 4.320 -0.004 0.000 0.216 267 A C 1.940 179.589 177.584 0.108 0.000 1.190 267 A CA 1.753 53.784 52.037 -0.011 0.000 0.617 267 A CB -1.230 17.487 19.000 -0.472 0.000 0.827 267 A HN 0.641 nan 8.150 nan 0.000 0.443 268 F N -0.110 119.783 119.950 -0.095 0.000 2.063 268 F HA -0.238 4.287 4.527 -0.004 0.000 0.298 268 F C 1.874 177.571 175.800 -0.172 0.000 1.109 268 F CA 2.067 59.955 58.000 -0.186 0.000 1.212 268 F CB -0.571 38.229 39.000 -0.333 0.000 0.973 268 F HN 0.203 nan 8.300 nan 0.000 0.480 269 F N 0.106 120.029 119.950 -0.044 0.000 2.365 269 F HA -0.115 4.409 4.527 -0.004 0.000 0.300 269 F C 2.456 178.206 175.800 -0.083 0.000 1.090 269 F CA 1.527 59.449 58.000 -0.131 0.000 1.408 269 F CB -1.253 37.757 39.000 0.016 0.000 1.060 269 F HN -0.081 nan 8.300 nan 0.000 0.534 270 T N -0.366 114.294 114.554 0.175 0.000 2.701 270 T HA -0.129 4.218 4.350 -0.004 0.000 0.263 270 T C 2.282 177.001 174.700 0.032 0.000 1.040 270 T CA 1.520 63.715 62.100 0.157 0.000 1.147 270 T CB -0.541 68.556 68.868 0.381 0.000 0.865 270 T HN 0.016 nan 8.240 nan 0.000 0.426 271 V N 1.955 121.859 119.914 -0.016 0.000 2.332 271 V HA -0.208 3.910 4.120 -0.004 0.000 0.248 271 V C 2.348 178.314 176.094 -0.213 0.000 1.055 271 V CA 2.156 64.335 62.300 -0.202 0.000 1.038 271 V CB -0.767 30.853 31.823 -0.339 0.000 0.651 271 V HN 0.535 nan 8.190 nan 0.000 0.450 272 D N -0.022 120.200 120.400 -0.298 0.000 2.104 272 D HA -0.227 4.410 4.640 -0.004 0.000 0.194 272 D C 2.107 178.317 176.300 -0.150 0.000 0.994 272 D CA 1.620 55.470 54.000 -0.250 0.000 0.830 272 D CB -0.166 40.424 40.800 -0.350 0.000 0.959 272 D HN 0.385 nan 8.370 nan 0.000 0.452 273 L N -0.298 120.845 121.223 -0.133 0.000 2.093 273 L HA -0.081 4.256 4.340 -0.004 0.000 0.208 273 L C 2.246 179.011 176.870 -0.175 0.000 1.085 273 L CA 0.851 55.560 54.840 -0.218 0.000 0.755 273 L CB -0.107 41.820 42.059 -0.221 0.000 0.904 273 L HN 0.207 nan 8.230 nan 0.000 0.435 274 L N -0.854 120.323 121.223 -0.077 0.000 2.044 274 L HA -0.138 4.200 4.340 -0.004 0.000 0.205 274 L C 2.705 179.604 176.870 0.049 0.000 1.075 274 L CA 0.855 55.715 54.840 0.033 0.000 0.747 274 L CB -0.633 41.498 42.059 0.119 0.000 0.903 274 L HN 0.225 nan 8.230 nan 0.000 0.435 275 E N 0.366 120.580 120.200 0.023 0.000 2.016 275 E HA -0.107 4.241 4.350 -0.004 0.000 0.190 275 E C 1.870 178.457 176.600 -0.021 0.000 0.985 275 E CA 1.116 57.528 56.400 0.020 0.000 0.802 275 E CB -0.415 29.300 29.700 0.025 0.000 0.762 275 E HN 0.460 nan 8.360 nan 0.000 0.448 276 N N 0.124 118.790 118.700 -0.056 0.000 2.415 276 N HA 0.052 4.789 4.740 -0.004 0.000 0.176 276 N C 1.232 176.693 175.510 -0.082 0.000 1.042 276 N CA 0.942 53.958 53.050 -0.057 0.000 0.902 276 N CB 0.671 39.123 38.487 -0.058 0.000 0.986 276 N HN 0.225 nan 8.380 nan 0.000 0.447 277 G N 0.815 109.514 108.800 -0.170 0.000 2.525 277 G HA2 -0.266 3.692 3.960 -0.004 0.000 0.248 277 G HA3 -0.266 3.692 3.960 -0.004 0.000 0.248 277 G C -0.845 173.831 174.900 -0.373 0.000 1.238 277 G CA -0.399 44.524 45.100 -0.296 0.000 0.926 277 G HN 0.141 nan 8.290 nan 0.000 0.574 278 F N 1.550 121.531 119.950 0.051 0.000 2.422 278 F HA 0.559 5.084 4.527 -0.004 0.000 0.333 278 F C -0.704 175.135 175.800 0.066 0.000 1.095 278 F CA -1.507 56.524 58.000 0.052 0.000 1.038 278 F CB 1.648 40.681 39.000 0.055 0.000 1.156 278 F HN 0.182 nan 8.300 nan 0.000 0.483 279 P HA -0.176 nan 4.420 nan 0.000 0.217 279 P C 0.646 178.121 177.300 0.292 0.000 1.151 279 P CA 1.474 64.715 63.100 0.235 0.000 0.849 279 P CB 0.235 32.027 31.700 0.153 0.000 0.787 280 N N -1.271 117.585 118.700 0.260 0.000 2.280 280 N HA 0.181 4.919 4.740 -0.004 0.000 0.192 280 N C 0.794 176.399 175.510 0.159 0.000 1.109 280 N CA 0.889 54.067 53.050 0.214 0.000 0.855 280 N CB 0.601 39.194 38.487 0.178 0.000 0.974 280 N HN 0.134 nan 8.380 nan 0.000 0.482 281 G N -0.451 108.461 108.800 0.188 0.000 2.690 281 G HA2 0.255 4.212 3.960 -0.004 0.000 0.686 281 G HA3 0.255 4.212 3.960 -0.004 0.000 0.686 281 G C -0.160 174.854 174.900 0.191 0.000 1.277 281 G CA -0.557 44.642 45.100 0.165 0.000 0.799 281 G HN 0.586 nan 8.290 nan 0.000 0.613 282 G N 0.647 109.569 108.800 0.204 0.000 2.368 282 G HA2 0.755 4.713 3.960 -0.004 0.000 0.269 282 G HA3 0.755 4.713 3.960 -0.004 0.000 0.269 282 G C -2.801 172.249 174.900 0.250 0.000 1.291 282 G CA 0.463 45.688 45.100 0.207 0.000 0.903 282 G HN 1.366 nan 8.290 nan 0.000 0.483 283 P HA 0.510 nan 4.420 nan 0.000 0.272 283 P C -0.849 176.597 177.300 0.244 0.000 1.240 283 P CA 0.052 63.295 63.100 0.237 0.000 0.791 283 P CB 0.831 32.664 31.700 0.221 0.000 0.978 284 K N -0.010 120.476 120.400 0.144 0.000 2.469 284 K HA 0.322 4.640 4.320 -0.004 0.000 0.254 284 K C -1.442 175.217 176.600 0.099 0.000 0.939 284 K CA -0.728 55.609 56.287 0.084 0.000 0.812 284 K CB 1.989 34.510 32.500 0.033 0.000 1.301 284 K HN 0.399 nan 8.250 nan 0.000 0.433 285 Y N 1.155 121.442 120.300 -0.022 0.000 2.367 285 Y HA 0.192 4.739 4.550 -0.004 0.000 0.342 285 Y C 0.385 176.249 175.900 -0.060 0.000 0.979 285 Y CA 0.314 58.395 58.100 -0.032 0.000 1.161 285 Y CB 1.567 39.997 38.460 -0.049 0.000 1.155 285 Y HN 0.604 nan 8.280 nan 0.000 0.503 286 T N 4.429 118.582 114.554 -0.670 0.000 3.054 286 T HA 0.244 4.591 4.350 -0.004 0.000 0.255 286 T C 0.806 175.068 174.700 -0.731 0.000 1.035 286 T CA 0.474 62.259 62.100 -0.525 0.000 0.941 286 T CB -0.348 68.369 68.868 -0.252 0.000 1.026 286 T HN 0.899 nan 8.240 nan 0.000 0.533 287 G N 2.744 110.707 108.800 -1.395 0.000 2.570 287 G HA2 0.417 4.375 3.960 -0.004 0.000 0.276 287 G HA3 0.417 4.375 3.960 -0.004 0.000 0.276 287 G C -2.541 171.750 174.900 -1.015 0.000 1.346 287 G CA -0.949 43.563 45.100 -0.979 0.000 1.034 287 G HN 0.119 nan 8.290 nan 0.000 0.512 288 P HA 0.305 nan 4.420 nan 0.000 0.274 288 P C -0.841 176.201 177.300 -0.430 0.000 1.231 288 P CA -0.498 62.081 63.100 -0.869 0.000 0.790 288 P CB 0.908 32.400 31.700 -0.347 0.000 0.951 289 R N 1.049 121.309 120.500 -0.400 0.000 2.522 289 R HA 0.250 4.588 4.340 -0.004 0.000 0.290 289 R C 0.290 176.201 176.300 -0.647 0.000 1.216 289 R CA -0.184 55.620 56.100 -0.492 0.000 1.250 289 R CB -0.864 29.114 30.300 -0.536 0.000 1.143 289 R HN 0.518 nan 8.270 nan 0.000 0.553 290 H N 3.341 121.982 119.070 -0.715 0.000 2.562 290 H HA 0.205 4.759 4.556 -0.004 0.000 0.314 290 H C -0.806 174.068 175.328 -0.756 0.000 1.079 290 H CA -0.574 55.128 56.048 -0.576 0.000 1.349 290 H CB 0.586 30.207 29.762 -0.235 0.000 1.432 290 H HN 0.257 nan 8.280 nan 0.000 0.479 291 F N 3.742 123.183 119.950 -0.849 0.000 2.371 291 F HA 0.089 4.614 4.527 -0.004 0.000 0.363 291 F C 0.542 175.966 175.800 -0.626 0.000 1.122 291 F CA -0.664 56.913 58.000 -0.705 0.000 1.129 291 F CB 0.853 39.342 39.000 -0.852 0.000 1.173 291 F HN 0.517 nan 8.300 nan 0.000 0.489 292 D N 4.881 125.139 120.400 -0.236 0.000 2.479 292 D HA 0.197 4.835 4.640 -0.004 0.000 0.247 292 D C -1.076 175.265 176.300 0.069 0.000 1.119 292 D CA -0.129 53.817 54.000 -0.091 0.000 0.922 292 D CB 0.046 40.864 40.800 0.030 0.000 1.014 292 D HN 0.374 nan 8.370 nan 0.000 0.510 293 Y N -0.173 120.052 120.300 -0.124 0.000 2.715 293 Y HA 0.696 5.244 4.550 -0.004 0.000 0.331 293 Y C -1.536 174.288 175.900 -0.127 0.000 1.197 293 Y CA -1.276 56.758 58.100 -0.110 0.000 1.079 293 Y CB 1.178 39.594 38.460 -0.073 0.000 1.298 293 Y HN -0.111 nan 8.280 nan 0.000 0.477 294 K N 1.669 121.748 120.400 -0.536 0.000 2.513 294 K HA 0.445 4.762 4.320 -0.004 0.000 0.251 294 K C -3.116 173.305 176.600 -0.298 0.000 0.939 294 K CA -1.999 53.928 56.287 -0.599 0.000 0.793 294 K CB 2.414 34.461 32.500 -0.755 0.000 1.241 294 K HN 0.379 nan 8.250 nan 0.000 0.431 295 P HA 0.051 nan 4.420 nan 0.000 0.271 295 P C -0.762 176.650 177.300 0.186 0.000 1.226 295 P CA -0.078 63.035 63.100 0.021 0.000 0.765 295 P CB 0.750 32.386 31.700 -0.107 0.000 0.835 296 S N 2.962 118.763 115.700 0.168 0.000 2.558 296 S HA -0.069 4.399 4.470 -0.004 0.000 0.293 296 S C 1.695 176.388 174.600 0.155 0.000 1.292 296 S CA -0.211 58.115 58.200 0.209 0.000 1.063 296 S CB 0.183 63.464 63.200 0.136 0.000 0.831 296 S HN 0.511 nan 8.310 nan 0.000 0.499 297 R N 1.863 122.470 120.500 0.178 0.000 2.237 297 R HA -0.107 4.231 4.340 -0.004 0.000 0.219 297 R C 1.702 177.973 176.300 -0.049 0.000 1.080 297 R CA 1.755 57.831 56.100 -0.039 0.000 0.995 297 R CB -1.098 29.140 30.300 -0.103 0.000 0.875 297 R HN 0.733 nan 8.270 nan 0.000 0.462 298 T N -2.220 112.336 114.554 0.003 0.000 2.951 298 T HA -0.045 4.303 4.350 -0.004 0.000 0.268 298 T C 0.120 174.807 174.700 -0.021 0.000 1.073 298 T CA 0.614 62.712 62.100 -0.004 0.000 1.134 298 T CB -0.129 68.752 68.868 0.021 0.000 0.884 298 T HN 0.155 nan 8.240 nan 0.000 0.479 299 D N 1.123 121.503 120.400 -0.033 0.000 2.225 299 D HA 0.607 5.244 4.640 -0.004 0.000 0.249 299 D C 0.727 176.965 176.300 -0.103 0.000 1.052 299 D CA -0.120 53.852 54.000 -0.048 0.000 0.909 299 D CB 1.262 42.043 40.800 -0.033 0.000 1.186 299 D HN 0.358 nan 8.370 nan 0.000 0.431 300 G N -0.039 108.718 108.800 -0.072 0.000 2.508 300 G HA2 0.019 3.977 3.960 -0.004 0.000 0.278 300 G HA3 0.019 3.977 3.960 -0.004 0.000 0.278 300 G C 0.294 175.109 174.900 -0.141 0.000 1.389 300 G CA -0.150 44.905 45.100 -0.076 0.000 1.050 300 G HN 0.511 nan 8.290 nan 0.000 0.522 301 Y N -0.520 119.762 120.300 -0.030 0.000 2.333 301 Y HA -0.099 4.449 4.550 -0.004 0.000 0.290 301 Y C 2.675 178.573 175.900 -0.003 0.000 1.144 301 Y CA 1.634 59.697 58.100 -0.061 0.000 1.228 301 Y CB 0.148 38.651 38.460 0.072 0.000 0.985 301 Y HN 0.344 nan 8.280 nan 0.000 0.542 302 D N -0.912 119.604 120.400 0.194 0.000 2.097 302 D HA -0.151 4.487 4.640 -0.004 0.000 0.195 302 D C 2.431 178.794 176.300 0.104 0.000 0.989 302 D CA 1.539 55.656 54.000 0.195 0.000 0.827 302 D CB -0.789 40.097 40.800 0.144 0.000 0.966 302 D HN 0.393 nan 8.370 nan 0.000 0.456 303 G N 0.494 109.306 108.800 0.020 0.000 2.432 303 G HA2 -0.198 3.759 3.960 -0.004 0.000 0.219 303 G HA3 -0.198 3.759 3.960 -0.004 0.000 0.219 303 G C 1.855 176.708 174.900 -0.079 0.000 1.135 303 G CA 0.737 45.829 45.100 -0.014 0.000 0.767 303 G HN 0.231 nan 8.290 nan 0.000 0.550 304 V N -0.260 119.510 119.914 -0.240 0.000 2.295 304 V HA -0.174 3.944 4.120 -0.004 0.000 0.246 304 V C 2.450 178.306 176.094 -0.397 0.000 1.049 304 V CA 1.905 63.934 62.300 -0.451 0.000 1.024 304 V CB -0.657 30.660 31.823 -0.843 0.000 0.648 304 V HN 0.652 nan 8.190 nan 0.000 0.447 305 W N -0.177 121.160 121.300 0.061 0.000 2.418 305 W HA -0.077 4.580 4.660 -0.004 0.000 0.292 305 W C 2.318 178.836 176.519 -0.001 0.000 1.213 305 W CA 0.535 57.893 57.345 0.022 0.000 1.283 305 W CB -0.449 29.035 29.460 0.040 0.000 1.119 305 W HN 0.217 nan 8.180 nan 0.000 0.542 306 D N 0.346 120.843 120.400 0.162 0.000 2.092 306 D HA -0.215 4.422 4.640 -0.004 0.000 0.193 306 D C 2.343 178.666 176.300 0.038 0.000 0.994 306 D CA 2.355 56.410 54.000 0.091 0.000 0.828 306 D CB -0.909 39.935 40.800 0.074 0.000 0.963 306 D HN 0.135 nan 8.370 nan 0.000 0.450 307 S N 0.699 116.414 115.700 0.025 0.000 2.368 307 S HA -0.133 4.335 4.470 -0.004 0.000 0.225 307 S C 2.209 176.743 174.600 -0.110 0.000 1.030 307 S CA 1.626 59.822 58.200 -0.007 0.000 0.999 307 S CB -0.447 62.849 63.200 0.160 0.000 0.844 307 S HN 0.243 nan 8.310 nan 0.000 0.459 308 A N 2.268 125.077 122.820 -0.018 0.000 1.883 308 A HA -0.095 4.223 4.320 -0.004 0.000 0.217 308 A C 2.305 179.813 177.584 -0.128 0.000 1.186 308 A CA 1.768 53.729 52.037 -0.127 0.000 0.624 308 A CB -0.747 18.126 19.000 -0.211 0.000 0.822 308 A HN 0.611 nan 8.150 nan 0.000 0.444 309 K N -0.542 119.823 120.400 -0.059 0.000 2.032 309 K HA -0.107 4.210 4.320 -0.004 0.000 0.209 309 K C 2.336 178.877 176.600 -0.099 0.000 1.048 309 K CA 1.206 57.471 56.287 -0.037 0.000 0.927 309 K CB -0.358 32.155 32.500 0.022 0.000 0.712 309 K HN 0.450 nan 8.250 nan 0.000 0.441 310 A N 1.932 124.680 122.820 -0.120 0.000 1.940 310 A HA -0.209 4.109 4.320 -0.004 0.000 0.219 310 A C 1.833 179.250 177.584 -0.278 0.000 1.176 310 A CA 1.607 53.560 52.037 -0.140 0.000 0.631 310 A CB -0.531 18.407 19.000 -0.104 0.000 0.814 310 A HN 0.295 nan 8.150 nan 0.000 0.446 311 N N -0.492 117.905 118.700 -0.505 0.000 2.120 311 N HA -0.127 4.610 4.740 -0.004 0.000 0.188 311 N C 1.846 176.861 175.510 -0.825 0.000 1.024 311 N CA 1.795 54.339 53.050 -0.844 0.000 0.852 311 N CB -0.296 37.314 38.487 -1.462 0.000 1.003 311 N HN 0.545 nan 8.380 nan 0.000 0.424 312 M N 0.340 119.512 119.600 -0.713 0.000 2.156 312 M HA -0.052 4.426 4.480 -0.004 0.000 0.264 312 M C 2.227 178.423 176.300 -0.173 0.000 1.067 312 M CA 0.985 55.897 55.300 -0.646 0.000 1.131 312 M CB -0.133 32.224 32.600 -0.405 0.000 1.368 312 M HN 0.007 nan 8.290 nan 0.000 0.416 313 S N 0.413 116.069 115.700 -0.073 0.000 2.356 313 S HA -0.100 4.367 4.470 -0.004 0.000 0.223 313 S C 1.918 176.568 174.600 0.082 0.000 1.032 313 S CA 1.165 59.388 58.200 0.038 0.000 1.005 313 S CB -0.183 63.031 63.200 0.022 0.000 0.867 313 S HN 0.349 nan 8.310 nan 0.000 0.449 314 M N 0.257 119.890 119.600 0.054 0.000 2.073 314 M HA -0.132 4.346 4.480 -0.004 0.000 0.258 314 M C 2.016 178.455 176.300 0.233 0.000 1.070 314 M CA 1.642 57.005 55.300 0.105 0.000 1.103 314 M CB -1.394 31.243 32.600 0.062 0.000 1.321 314 M HN 0.364 nan 8.290 nan 0.000 0.405 315 Y N 1.004 121.435 120.300 0.218 0.000 2.128 315 Y HA -0.227 4.321 4.550 -0.004 0.000 0.284 315 Y C 2.265 178.337 175.900 0.288 0.000 1.154 315 Y CA 1.842 60.146 58.100 0.340 0.000 1.149 315 Y CB -0.450 38.195 38.460 0.309 0.000 0.976 315 Y HN 0.135 nan 8.280 nan 0.000 0.505 316 L N -0.856 120.652 121.223 0.475 0.000 2.093 316 L HA -0.227 4.111 4.340 -0.004 0.000 0.208 316 L C 2.333 179.329 176.870 0.211 0.000 1.085 316 L CA 0.962 56.020 54.840 0.362 0.000 0.755 316 L CB -0.612 41.646 42.059 0.332 0.000 0.904 316 L HN 0.258 nan 8.230 nan 0.000 0.435 317 L N -0.620 120.702 121.223 0.164 0.000 2.093 317 L HA -0.195 4.143 4.340 -0.004 0.000 0.208 317 L C 2.471 179.410 176.870 0.116 0.000 1.085 317 L CA 1.097 56.006 54.840 0.116 0.000 0.755 317 L CB -0.427 41.681 42.059 0.082 0.000 0.904 317 L HN 0.260 nan 8.230 nan 0.000 0.435 318 L N -0.273 121.019 121.223 0.115 0.000 2.056 318 L HA -0.198 4.139 4.340 -0.004 0.000 0.207 318 L C 2.700 179.621 176.870 0.085 0.000 1.078 318 L CA 1.157 56.076 54.840 0.132 0.000 0.749 318 L CB -0.471 41.639 42.059 0.084 0.000 0.901 318 L HN 0.229 nan 8.230 nan 0.000 0.433 319 K N 0.319 120.739 120.400 0.033 0.000 2.044 319 K HA -0.260 4.058 4.320 -0.004 0.000 0.210 319 K C 2.062 178.708 176.600 0.076 0.000 1.049 319 K CA 1.717 58.022 56.287 0.030 0.000 0.927 319 K CB -0.010 32.571 32.500 0.135 0.000 0.713 319 K HN 0.270 nan 8.250 nan 0.000 0.443 320 E N 0.077 120.345 120.200 0.113 0.000 2.031 320 E HA -0.215 4.133 4.350 -0.004 0.000 0.193 320 E C 2.176 178.867 176.600 0.152 0.000 0.994 320 E CA 1.399 57.871 56.400 0.120 0.000 0.800 320 E CB 0.097 29.868 29.700 0.118 0.000 0.752 320 E HN 0.246 nan 8.360 nan 0.000 0.447 321 R N -0.012 120.603 120.500 0.192 0.000 2.081 321 R HA -0.110 4.228 4.340 -0.004 0.000 0.235 321 R C 2.329 178.869 176.300 0.401 0.000 1.131 321 R CA 1.271 57.544 56.100 0.288 0.000 0.960 321 R CB -0.297 30.152 30.300 0.249 0.000 0.856 321 R HN 0.130 nan 8.270 nan 0.000 0.436 322 A N 0.785 123.781 122.820 0.293 0.000 1.930 322 A HA -0.105 4.213 4.320 -0.004 0.000 0.217 322 A C 2.116 179.754 177.584 0.090 0.000 1.175 322 A CA 1.123 53.194 52.037 0.055 0.000 0.627 322 A CB -0.413 18.394 19.000 -0.321 0.000 0.815 322 A HN 0.178 nan 8.150 nan 0.000 0.443 323 L N -0.962 120.307 121.223 0.076 0.000 2.072 323 L HA -0.116 4.222 4.340 -0.004 0.000 0.205 323 L C 3.042 179.945 176.870 0.055 0.000 1.079 323 L CA 1.013 55.881 54.840 0.046 0.000 0.752 323 L CB -0.416 41.671 42.059 0.048 0.000 0.906 323 L HN 0.401 nan 8.230 nan 0.000 0.436 324 A N -0.412 122.478 122.820 0.116 0.000 1.969 324 A HA -0.235 4.082 4.320 -0.004 0.000 0.218 324 A C 2.134 179.719 177.584 0.001 0.000 1.169 324 A CA 1.179 53.295 52.037 0.132 0.000 0.635 324 A CB -0.702 18.438 19.000 0.233 0.000 0.810 324 A HN 0.419 nan 8.150 nan 0.000 0.445 325 F N 0.790 120.579 119.950 -0.269 0.000 2.075 325 F HA -0.130 4.395 4.527 -0.004 0.000 0.297 325 F C 2.192 177.805 175.800 -0.311 0.000 1.113 325 F CA 1.751 59.369 58.000 -0.636 0.000 1.218 325 F CB -0.219 38.697 39.000 -0.140 0.000 0.984 325 F HN 0.048 nan 8.300 nan 0.000 0.472 326 R N 0.693 120.932 120.500 -0.436 0.000 2.115 326 R HA 0.108 4.446 4.340 -0.004 0.000 0.226 326 R C 2.309 178.473 176.300 -0.227 0.000 1.100 326 R CA 1.059 56.891 56.100 -0.447 0.000 0.980 326 R CB -1.606 28.547 30.300 -0.244 0.000 0.875 326 R HN 0.428 nan 8.270 nan 0.000 0.445 327 A N 1.001 123.744 122.820 -0.129 0.000 2.066 327 A HA -0.080 4.238 4.320 -0.004 0.000 0.218 327 A C 0.630 178.195 177.584 -0.030 0.000 1.157 327 A CA 0.207 52.213 52.037 -0.050 0.000 0.670 327 A CB -0.255 18.740 19.000 -0.007 0.000 0.804 327 A HN 0.114 nan 8.150 nan 0.000 0.453 328 D N -0.011 120.360 120.400 -0.048 0.000 2.412 328 D HA 0.150 4.787 4.640 -0.004 0.000 0.257 328 D C -1.645 174.668 176.300 0.021 0.000 1.217 328 D CA -1.859 52.157 54.000 0.027 0.000 0.897 328 D CB 1.071 41.919 40.800 0.080 0.000 1.132 328 D HN 0.040 nan 8.370 nan 0.000 0.493 329 P HA -0.129 nan 4.420 nan 0.000 0.216 329 P C 1.170 178.509 177.300 0.064 0.000 1.150 329 P CA 0.735 63.863 63.100 0.045 0.000 0.837 329 P CB 0.362 32.087 31.700 0.042 0.000 0.786 330 E N -0.431 119.820 120.200 0.084 0.000 2.077 330 E HA -0.119 4.229 4.350 -0.004 0.000 0.193 330 E C 2.016 178.682 176.600 0.110 0.000 0.989 330 E CA 1.072 57.532 56.400 0.100 0.000 0.800 330 E CB -0.715 29.058 29.700 0.122 0.000 0.746 330 E HN 0.058 nan 8.360 nan 0.000 0.452 331 V N 1.390 121.365 119.914 0.101 0.000 2.307 331 V HA -0.260 3.858 4.120 -0.004 0.000 0.245 331 V C 2.434 178.552 176.094 0.040 0.000 1.045 331 V CA 1.724 64.062 62.300 0.064 0.000 1.024 331 V CB -0.485 31.277 31.823 -0.101 0.000 0.651 331 V HN 0.276 nan 8.190 nan 0.000 0.449 332 Q N -0.472 119.356 119.800 0.045 0.000 2.135 332 Q HA -0.254 4.084 4.340 -0.004 0.000 0.204 332 Q C 2.328 178.458 176.000 0.216 0.000 0.981 332 Q CA 1.655 57.547 55.803 0.149 0.000 0.856 332 Q CB -0.185 28.619 28.738 0.109 0.000 0.902 332 Q HN 0.668 nan 8.270 nan 0.000 0.425 333 E N 0.454 120.739 120.200 0.142 0.000 2.072 333 E HA -0.144 4.204 4.350 -0.004 0.000 0.190 333 E C 1.945 178.615 176.600 0.116 0.000 0.982 333 E CA 0.822 57.297 56.400 0.125 0.000 0.803 333 E CB 0.037 29.789 29.700 0.086 0.000 0.755 333 E HN 0.311 nan 8.360 nan 0.000 0.453 334 A N 1.139 124.024 122.820 0.109 0.000 1.877 334 A HA -0.192 4.126 4.320 -0.004 0.000 0.216 334 A C 2.223 179.861 177.584 0.091 0.000 1.186 334 A CA 1.698 53.798 52.037 0.105 0.000 0.620 334 A CB -0.555 18.527 19.000 0.135 0.000 0.822 334 A HN 0.255 nan 8.150 nan 0.000 0.443 335 M N -0.792 118.845 119.600 0.062 0.000 2.149 335 M HA -0.162 4.315 4.480 -0.004 0.000 0.261 335 M C 2.275 178.499 176.300 -0.127 0.000 1.064 335 M CA 1.810 57.060 55.300 -0.084 0.000 1.102 335 M CB -0.263 32.164 32.600 -0.289 0.000 1.369 335 M HN 0.342 nan 8.290 nan 0.000 0.408 336 K N 0.022 120.498 120.400 0.126 0.000 2.076 336 K HA -0.063 4.255 4.320 -0.004 0.000 0.204 336 K C 1.754 178.430 176.600 0.125 0.000 1.051 336 K CA 1.509 57.958 56.287 0.271 0.000 0.949 336 K CB -0.202 32.547 32.500 0.416 0.000 0.726 336 K HN 0.240 nan 8.250 nan 0.000 0.443 337 T N 0.999 115.599 114.554 0.077 0.000 2.684 337 T HA -0.092 4.255 4.350 -0.004 0.000 0.267 337 T C 1.923 176.613 174.700 -0.017 0.000 1.036 337 T CA 1.874 63.986 62.100 0.019 0.000 1.148 337 T CB -0.240 68.632 68.868 0.008 0.000 0.863 337 T HN 0.210 nan 8.240 nan 0.000 0.436 338 S N 0.021 115.724 115.700 0.004 0.000 2.507 338 S HA 0.217 4.684 4.470 -0.004 0.000 0.235 338 S C 1.764 176.449 174.600 0.142 0.000 0.988 338 S CA 0.749 58.951 58.200 0.003 0.000 0.944 338 S CB -0.396 62.879 63.200 0.125 0.000 0.762 338 S HN 0.836 nan 8.310 nan 0.000 0.526 339 G N 0.520 109.383 108.800 0.105 0.000 2.132 339 G HA2 -0.270 3.687 3.960 -0.004 0.000 0.228 339 G HA3 -0.270 3.687 3.960 -0.004 0.000 0.228 339 G C 0.720 175.666 174.900 0.077 0.000 1.000 339 G CA 0.264 45.446 45.100 0.136 0.000 0.693 339 G HN 0.375 nan 8.290 nan 0.000 0.515 340 V N -0.202 119.667 119.914 -0.076 0.000 2.287 340 V HA -0.161 3.957 4.120 -0.004 0.000 0.248 340 V C 2.501 178.468 176.094 -0.211 0.000 1.053 340 V CA 2.716 64.884 62.300 -0.220 0.000 1.027 340 V CB -0.746 30.832 31.823 -0.408 0.000 0.646 340 V HN 0.404 nan 8.190 nan 0.000 0.447 341 F N 0.488 120.486 119.950 0.081 0.000 2.206 341 F HA -0.054 4.471 4.527 -0.004 0.000 0.298 341 F C 2.436 178.270 175.800 0.057 0.000 1.090 341 F CA 1.344 59.379 58.000 0.059 0.000 1.323 341 F CB -0.737 38.291 39.000 0.047 0.000 1.028 341 F HN 0.195 nan 8.300 nan 0.000 0.492 342 E N 0.563 120.887 120.200 0.207 0.000 2.268 342 E HA -0.196 4.152 4.350 -0.004 0.000 0.195 342 E C 2.093 178.759 176.600 0.109 0.000 0.995 342 E CA 0.406 56.893 56.400 0.146 0.000 0.836 342 E CB -0.180 29.601 29.700 0.135 0.000 0.763 342 E HN 0.334 nan 8.360 nan 0.000 0.491 343 L N 0.130 121.406 121.223 0.089 0.000 2.201 343 L HA 0.015 4.353 4.340 -0.004 0.000 0.212 343 L C 2.072 178.966 176.870 0.041 0.000 1.105 343 L CA 1.872 56.741 54.840 0.050 0.000 0.775 343 L CB -0.538 41.531 42.059 0.017 0.000 0.913 343 L HN 0.196 nan 8.230 nan 0.000 0.440 344 G N -1.252 107.590 108.800 0.070 0.000 2.509 344 G HA2 -0.130 3.828 3.960 -0.004 0.000 0.218 344 G HA3 -0.130 3.828 3.960 -0.004 0.000 0.218 344 G C 0.557 175.492 174.900 0.059 0.000 1.124 344 G CA -0.071 45.070 45.100 0.068 0.000 0.776 344 G HN 0.465 nan 8.290 nan 0.000 0.547 345 E N 1.224 121.460 120.200 0.061 0.000 2.354 345 E HA 0.317 4.665 4.350 -0.004 0.000 0.269 345 E C 0.386 177.007 176.600 0.035 0.000 1.036 345 E CA -0.241 56.188 56.400 0.049 0.000 0.876 345 E CB 0.747 30.480 29.700 0.056 0.000 1.009 345 E HN 0.214 nan 8.360 nan 0.000 0.416 346 T N 0.028 114.599 114.554 0.028 0.000 2.926 346 T HA 0.026 4.373 4.350 -0.004 0.000 0.307 346 T C 1.092 175.802 174.700 0.017 0.000 1.059 346 T CA -0.539 61.573 62.100 0.019 0.000 1.122 346 T CB 1.175 70.053 68.868 0.017 0.000 0.972 346 T HN 0.337 nan 8.240 nan 0.000 0.545 347 T N 2.060 116.618 114.554 0.008 0.000 2.777 347 T HA 0.083 4.430 4.350 -0.004 0.000 0.266 347 T C 0.860 175.560 174.700 -0.001 0.000 1.040 347 T CA 0.782 62.883 62.100 0.002 0.000 1.141 347 T CB -0.315 68.546 68.868 -0.012 0.000 0.868 347 T HN 0.454 nan 8.240 nan 0.000 0.444 348 L N 2.072 123.293 121.223 -0.002 0.000 2.375 348 L HA 0.320 4.658 4.340 -0.004 0.000 0.271 348 L C 0.314 177.186 176.870 0.004 0.000 1.107 348 L CA -0.923 53.915 54.840 -0.004 0.000 0.806 348 L CB 0.528 42.583 42.059 -0.007 0.000 1.146 348 L HN 0.108 nan 8.230 nan 0.000 0.447 349 N N 1.299 120.002 118.700 0.005 0.000 2.525 349 N HA 0.214 4.952 4.740 -0.004 0.000 0.271 349 N C -0.087 175.426 175.510 0.006 0.000 1.194 349 N CA -0.298 52.757 53.050 0.008 0.000 0.964 349 N CB 1.281 39.774 38.487 0.009 0.000 1.126 349 N HN 0.688 nan 8.380 nan 0.000 0.452 350 A N 0.684 123.509 122.820 0.007 0.000 2.580 350 A HA 0.343 4.660 4.320 -0.004 0.000 0.244 350 A C 1.440 179.026 177.584 0.004 0.000 1.045 350 A CA 0.764 52.804 52.037 0.006 0.000 0.761 350 A CB -0.896 18.108 19.000 0.006 0.000 0.962 350 A HN 0.957 nan 8.150 nan 0.000 0.512 351 G N 1.321 110.122 108.800 0.002 0.000 2.189 351 G HA2 -0.298 3.660 3.960 -0.004 0.000 0.267 351 G HA3 -0.298 3.660 3.960 -0.004 0.000 0.267 351 G C 0.275 175.175 174.900 -0.000 0.000 0.975 351 G CA 0.758 45.859 45.100 0.001 0.000 0.644 351 G HN 1.176 nan 8.290 nan 0.000 0.537 352 E N 0.981 121.180 120.200 -0.000 0.000 2.383 352 E HA 0.530 4.878 4.350 -0.004 0.000 0.264 352 E C 0.828 177.424 176.600 -0.007 0.000 1.050 352 E CA 0.211 56.609 56.400 -0.003 0.000 0.896 352 E CB 0.501 30.200 29.700 -0.002 0.000 0.982 352 E HN 0.555 nan 8.360 nan 0.000 0.424 353 S N 2.432 118.126 115.700 -0.009 0.000 2.689 353 S HA 0.595 5.062 4.470 -0.004 0.000 0.306 353 S C 0.882 175.469 174.600 -0.020 0.000 1.104 353 S CA -0.230 57.962 58.200 -0.013 0.000 0.973 353 S CB 1.535 64.728 63.200 -0.011 0.000 1.121 353 S HN 0.637 nan 8.310 nan 0.000 0.523 354 A N 1.570 124.375 122.820 -0.026 0.000 1.873 354 A HA 0.080 4.398 4.320 -0.004 0.000 0.218 354 A C 2.437 179.997 177.584 -0.039 0.000 1.193 354 A CA 2.422 54.436 52.037 -0.038 0.000 0.629 354 A CB -1.893 17.083 19.000 -0.040 0.000 0.826 354 A HN 1.534 nan 8.150 nan 0.000 0.447 355 A N 0.137 122.939 122.820 -0.030 0.000 1.873 355 A HA -0.292 4.025 4.320 -0.004 0.000 0.218 355 A C 1.759 179.332 177.584 -0.019 0.000 1.193 355 A CA 2.258 54.280 52.037 -0.025 0.000 0.629 355 A CB -0.986 18.004 19.000 -0.017 0.000 0.826 355 A HN 0.526 nan 8.150 nan 0.000 0.447 356 D N -0.397 119.995 120.400 -0.013 0.000 2.177 356 D HA -0.225 4.412 4.640 -0.004 0.000 0.189 356 D C 1.859 178.155 176.300 -0.007 0.000 1.002 356 D CA 1.812 55.808 54.000 -0.006 0.000 0.845 356 D CB -0.815 39.983 40.800 -0.004 0.000 0.960 356 D HN 0.432 nan 8.370 nan 0.000 0.447 357 L N -0.019 121.193 121.223 -0.018 0.000 2.042 357 L HA -0.156 4.181 4.340 -0.004 0.000 0.210 357 L C 2.309 179.159 176.870 -0.033 0.000 1.076 357 L CA 1.545 56.371 54.840 -0.024 0.000 0.749 357 L CB -0.366 41.667 42.059 -0.042 0.000 0.893 357 L HN 0.016 nan 8.230 nan 0.000 0.432 358 M N 0.450 120.017 119.600 -0.054 0.000 2.082 358 M HA -0.259 4.218 4.480 -0.004 0.000 0.258 358 M C 1.619 177.914 176.300 -0.009 0.000 1.071 358 M CA 2.442 57.695 55.300 -0.077 0.000 1.103 358 M CB -0.989 31.564 32.600 -0.078 0.000 1.307 358 M HN 0.645 nan 8.290 nan 0.000 0.409 359 N N -0.126 118.580 118.700 0.009 0.000 2.362 359 N HA -0.055 4.683 4.740 -0.004 0.000 0.204 359 N C -0.312 175.226 175.510 0.048 0.000 1.166 359 N CA 0.011 53.082 53.050 0.036 0.000 0.831 359 N CB -0.222 38.279 38.487 0.023 0.000 1.008 359 N HN 0.182 nan 8.380 nan 0.000 0.472 360 D N 1.068 121.499 120.400 0.051 0.000 2.422 360 D HA 0.073 4.711 4.640 -0.004 0.000 0.227 360 D C 0.945 177.300 176.300 0.092 0.000 1.190 360 D CA -0.315 53.719 54.000 0.057 0.000 0.905 360 D CB 1.510 42.335 40.800 0.042 0.000 1.034 360 D HN 0.009 nan 8.370 nan 0.000 0.507 361 S N 3.262 119.014 115.700 0.088 0.000 2.374 361 S HA -0.267 4.201 4.470 -0.004 0.000 0.227 361 S C 1.987 176.654 174.600 0.113 0.000 1.037 361 S CA 1.625 59.883 58.200 0.098 0.000 1.024 361 S CB -0.270 62.970 63.200 0.066 0.000 0.861 361 S HN 0.637 nan 8.310 nan 0.000 0.456 362 A N 0.152 123.037 122.820 0.108 0.000 1.978 362 A HA -0.020 4.298 4.320 -0.004 0.000 0.220 362 A C 2.281 179.985 177.584 0.201 0.000 1.170 362 A CA 2.004 54.124 52.037 0.139 0.000 0.636 362 A CB -0.709 18.355 19.000 0.106 0.000 0.810 362 A HN 0.564 nan 8.150 nan 0.000 0.448 363 S N -2.768 113.013 115.700 0.135 0.000 2.558 363 S HA 0.283 4.751 4.470 -0.004 0.000 0.217 363 S C 0.837 175.475 174.600 0.064 0.000 0.975 363 S CA 0.712 58.935 58.200 0.038 0.000 0.912 363 S CB -0.092 63.107 63.200 -0.001 0.000 0.776 363 S HN 0.646 nan 8.310 nan 0.000 0.526 364 F N 0.568 120.519 119.950 0.002 0.000 1.855 364 F HA 0.474 4.999 4.527 -0.003 0.000 0.228 364 F C 1.897 177.757 175.800 0.100 0.000 1.236 364 F CA 0.401 58.410 58.000 0.016 0.000 1.308 364 F CB -0.669 38.317 39.000 -0.023 0.000 1.877 364 F HN -0.038 nan 8.300 nan 0.000 0.272 365 A N 0.389 123.181 122.820 -0.047 0.000 1.892 365 A HA -0.012 4.305 4.320 -0.004 0.000 0.218 365 A C 1.983 179.528 177.584 -0.065 0.000 1.188 365 A CA 2.012 53.974 52.037 -0.124 0.000 0.631 365 A CB -1.694 17.320 19.000 0.024 0.000 0.822 365 A HN 0.663 nan 8.150 nan 0.000 0.447 366 G N -2.168 106.648 108.800 0.027 0.000 3.523 366 G HA2 0.377 4.335 3.960 -0.004 0.000 0.270 366 G HA3 0.377 4.335 3.960 -0.004 0.000 0.270 366 G C -0.036 174.907 174.900 0.072 0.000 1.134 366 G CA -0.415 44.702 45.100 0.028 0.000 0.825 366 G HN 0.284 nan 8.290 nan 0.000 0.534 367 F N 1.678 121.587 119.950 -0.068 0.000 2.456 367 F HA 0.348 4.873 4.527 -0.003 0.000 0.358 367 F C -0.107 175.665 175.800 -0.046 0.000 1.095 367 F CA -1.609 56.369 58.000 -0.038 0.000 1.216 367 F CB 1.225 40.217 39.000 -0.013 0.000 1.125 367 F HN -0.014 nan 8.300 nan 0.000 0.549 368 D N 5.353 125.374 120.400 -0.631 0.000 2.441 368 D HA 0.302 4.940 4.640 -0.004 0.000 0.221 368 D C 0.751 176.639 176.300 -0.687 0.000 1.156 368 D CA 0.211 53.929 54.000 -0.471 0.000 0.896 368 D CB 1.145 41.767 40.800 -0.296 0.000 1.028 368 D HN 0.669 nan 8.370 nan 0.000 0.509 369 A N 4.554 127.153 122.820 -0.368 0.000 1.930 369 A HA -0.156 4.162 4.320 -0.004 0.000 0.217 369 A C 1.827 179.357 177.584 -0.091 0.000 1.175 369 A CA 1.015 52.989 52.037 -0.106 0.000 0.627 369 A CB -0.192 18.879 19.000 0.118 0.000 0.815 369 A HN 0.610 nan 8.150 nan 0.000 0.443 370 E N 0.263 120.402 120.200 -0.102 0.000 2.107 370 E HA -0.074 4.274 4.350 -0.004 0.000 0.191 370 E C 2.210 178.752 176.600 -0.097 0.000 0.982 370 E CA 1.098 57.456 56.400 -0.070 0.000 0.809 370 E CB -0.548 29.119 29.700 -0.055 0.000 0.756 370 E HN 0.583 nan 8.360 nan 0.000 0.459 371 A N 2.053 124.778 122.820 -0.158 0.000 1.872 371 A HA 0.071 4.389 4.320 -0.004 0.000 0.214 371 A C 2.518 180.015 177.584 -0.145 0.000 1.187 371 A CA 1.650 53.597 52.037 -0.150 0.000 0.614 371 A CB -0.627 18.270 19.000 -0.171 0.000 0.826 371 A HN 0.266 nan 8.150 nan 0.000 0.442 372 A N 0.081 122.782 122.820 -0.197 0.000 1.948 372 A HA 0.092 4.409 4.320 -0.004 0.000 0.220 372 A C 2.347 179.922 177.584 -0.015 0.000 1.177 372 A CA 2.056 54.037 52.037 -0.093 0.000 0.636 372 A CB -0.971 17.991 19.000 -0.062 0.000 0.815 372 A HN 1.174 nan 8.150 nan 0.000 0.449 373 A N -0.981 121.843 122.820 0.006 0.000 2.248 373 A HA -0.027 4.291 4.320 -0.004 0.000 0.210 373 A C 1.671 179.256 177.584 0.003 0.000 1.174 373 A CA 1.238 53.299 52.037 0.041 0.000 0.750 373 A CB -0.264 18.762 19.000 0.043 0.000 0.780 373 A HN 0.453 nan 8.150 nan 0.000 0.478 374 E N -0.311 119.860 120.200 -0.048 0.000 2.447 374 E HA -0.010 4.338 4.350 -0.004 0.000 0.195 374 E C 0.769 177.302 176.600 -0.112 0.000 1.028 374 E CA -0.110 56.252 56.400 -0.063 0.000 0.876 374 E CB -0.124 29.536 29.700 -0.067 0.000 0.885 374 E HN 0.607 nan 8.360 nan 0.000 0.500 375 R N 2.587 122.975 120.500 -0.186 0.000 2.486 375 R HA -0.076 4.261 4.340 -0.004 0.000 0.303 375 R C 0.056 176.119 176.300 -0.395 0.000 0.958 375 R CA 0.083 55.965 56.100 -0.363 0.000 1.077 375 R CB -0.002 29.909 30.300 -0.649 0.000 0.921 375 R HN -0.171 nan 8.270 nan 0.000 0.406 376 N N 4.888 123.397 118.700 -0.318 0.000 2.415 376 N HA 0.007 4.744 4.740 -0.004 0.000 0.246 376 N C -0.164 175.141 175.510 -0.342 0.000 1.078 376 N CA -0.081 52.839 53.050 -0.218 0.000 0.942 376 N CB 0.281 38.693 38.487 -0.126 0.000 1.140 376 N HN 0.508 nan 8.380 nan 0.000 0.501 377 F N 3.172 122.939 119.950 -0.306 0.000 2.456 377 F HA 0.163 4.688 4.527 -0.004 0.000 0.298 377 F C 1.826 177.247 175.800 -0.632 0.000 1.104 377 F CA 0.706 58.315 58.000 -0.652 0.000 1.435 377 F CB -0.277 37.990 39.000 -1.222 0.000 1.078 377 F HN 0.656 nan 8.300 nan 0.000 0.546 378 A N -0.361 122.354 122.820 -0.175 0.000 2.745 378 A HA -0.267 4.051 4.320 -0.004 0.000 0.296 378 A C 1.053 178.675 177.584 0.063 0.000 1.500 378 A CA 0.652 52.664 52.037 -0.042 0.000 0.766 378 A CB -2.557 16.421 19.000 -0.038 0.000 1.030 378 A HN 0.335 nan 8.150 nan 0.000 0.489 379 F N -0.815 119.207 119.950 0.119 0.000 2.259 379 F HA 0.000 4.525 4.527 -0.004 0.000 0.298 379 F C 2.194 178.037 175.800 0.072 0.000 1.088 379 F CA 1.173 59.224 58.000 0.086 0.000 1.358 379 F CB -0.495 38.540 39.000 0.059 0.000 1.040 379 F HN 0.513 nan 8.300 nan 0.000 0.505 380 I N -0.433 120.282 120.570 0.241 0.000 2.133 380 I HA -0.280 3.888 4.170 -0.004 0.000 0.238 380 I C 2.681 178.880 176.117 0.137 0.000 1.074 380 I CA 1.309 62.700 61.300 0.152 0.000 1.342 380 I CB -0.583 37.483 38.000 0.110 0.000 1.053 380 I HN -0.039 nan 8.210 nan 0.000 0.404 381 R N 0.903 121.477 120.500 0.125 0.000 2.096 381 R HA -0.250 4.088 4.340 -0.004 0.000 0.240 381 R C 2.400 178.793 176.300 0.154 0.000 1.139 381 R CA 1.913 58.082 56.100 0.115 0.000 0.952 381 R CB -0.446 29.908 30.300 0.091 0.000 0.854 381 R HN 0.223 nan 8.270 nan 0.000 0.436 382 L N 1.415 122.755 121.223 0.195 0.000 2.079 382 L HA -0.185 4.152 4.340 -0.004 0.000 0.210 382 L C 1.779 178.810 176.870 0.268 0.000 1.081 382 L CA 2.004 56.994 54.840 0.250 0.000 0.752 382 L CB -0.781 41.451 42.059 0.288 0.000 0.896 382 L HN 0.223 nan 8.230 nan 0.000 0.433 383 N N -1.161 117.667 118.700 0.214 0.000 2.142 383 N HA -0.226 4.511 4.740 -0.004 0.000 0.186 383 N C 1.893 177.480 175.510 0.128 0.000 1.023 383 N CA 1.108 54.265 53.050 0.177 0.000 0.852 383 N CB -0.126 38.433 38.487 0.120 0.000 0.998 383 N HN 0.380 nan 8.380 nan 0.000 0.424 384 Q N 0.348 120.214 119.800 0.108 0.000 2.124 384 Q HA 0.013 4.350 4.340 -0.004 0.000 0.202 384 Q C 1.866 177.912 176.000 0.077 0.000 0.977 384 Q CA 1.282 57.126 55.803 0.069 0.000 0.850 384 Q CB -0.336 28.441 28.738 0.065 0.000 0.901 384 Q HN 0.474 nan 8.270 nan 0.000 0.429 385 L N -0.667 120.647 121.223 0.153 0.000 2.056 385 L HA -0.122 4.215 4.340 -0.004 0.000 0.207 385 L C 2.325 179.332 176.870 0.227 0.000 1.078 385 L CA 1.060 56.047 54.840 0.245 0.000 0.749 385 L CB -0.762 41.489 42.059 0.320 0.000 0.901 385 L HN 0.298 nan 8.230 nan 0.000 0.433 386 A N 0.477 123.333 122.820 0.061 0.000 1.873 386 A HA -0.175 4.143 4.320 -0.004 0.000 0.215 386 A C 2.086 179.408 177.584 -0.438 0.000 1.186 386 A CA 1.376 53.128 52.037 -0.474 0.000 0.616 386 A CB -0.479 18.253 19.000 -0.447 0.000 0.823 386 A HN 0.286 nan 8.150 nan 0.000 0.442 387 I N 0.327 120.757 120.570 -0.234 0.000 2.286 387 I HA -0.217 3.951 4.170 -0.004 0.000 0.248 387 I C 2.197 178.172 176.117 -0.237 0.000 1.115 387 I CA 1.450 62.592 61.300 -0.264 0.000 1.392 387 I CB -1.921 35.998 38.000 -0.135 0.000 1.065 387 I HN 0.450 nan 8.210 nan 0.000 0.418 388 E N -0.190 119.927 120.200 -0.138 0.000 2.110 388 E HA -0.207 4.141 4.350 -0.004 0.000 0.193 388 E C 2.230 178.711 176.600 -0.198 0.000 0.988 388 E CA 0.880 57.198 56.400 -0.136 0.000 0.804 388 E CB -0.147 29.502 29.700 -0.084 0.000 0.745 388 E HN 0.576 nan 8.360 nan 0.000 0.458 389 H N 0.132 119.111 119.070 -0.151 0.000 2.357 389 H HA -0.102 4.452 4.556 -0.004 0.000 0.301 389 H C 2.336 177.498 175.328 -0.277 0.000 1.082 389 H CA 1.108 57.086 56.048 -0.115 0.000 1.342 389 H CB -0.053 29.728 29.762 0.031 0.000 1.389 389 H HN 0.123 nan 8.280 nan 0.000 0.511 390 L N 1.132 122.052 121.223 -0.504 0.000 2.042 390 L HA -0.139 4.199 4.340 -0.004 0.000 0.210 390 L C 2.019 178.692 176.870 -0.327 0.000 1.076 390 L CA 1.387 55.821 54.840 -0.676 0.000 0.749 390 L CB -0.712 40.675 42.059 -1.119 0.000 0.893 390 L HN 0.165 nan 8.230 nan 0.000 0.432 391 L N -0.017 121.057 121.223 -0.248 0.000 2.610 391 L HA 0.126 4.463 4.340 -0.004 0.000 0.232 391 L C 1.265 178.064 176.870 -0.119 0.000 1.149 391 L CA 0.652 55.395 54.840 -0.163 0.000 0.872 391 L CB -1.291 40.682 42.059 -0.143 0.000 0.992 391 L HN 0.632 nan 8.230 nan 0.000 0.447 392 G N 0.850 109.583 108.800 -0.111 0.000 2.314 392 G HA2 -0.310 3.648 3.960 -0.004 0.000 0.292 392 G HA3 -0.310 3.648 3.960 -0.004 0.000 0.292 392 G C 0.811 175.659 174.900 -0.087 0.000 1.059 392 G CA 0.637 45.693 45.100 -0.072 0.000 0.982 392 G HN 0.510 nan 8.290 nan 0.000 0.505 393 S N -1.782 113.839 115.700 -0.132 0.000 2.559 393 S HA 0.383 4.850 4.470 -0.004 0.000 0.226 393 S C 1.148 175.651 174.600 -0.162 0.000 1.030 393 S CA 0.278 58.405 58.200 -0.121 0.000 0.956 393 S CB 0.646 63.784 63.200 -0.103 0.000 0.900 393 S HN 0.629 nan 8.310 nan 0.000 0.510 394 R N 0.000 120.326 120.500 -0.290 0.000 2.786 394 R HA 0.000 4.338 4.340 -0.004 0.000 0.208 394 R CA 0.000 55.899 56.100 -0.334 0.000 0.921 394 R CB 0.000 29.865 30.300 -0.725 0.000 0.687 394 R HN 0.000 nan 8.270 nan 0.000 0.535