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 1xlf_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 0.000 176.155 176.094 0.102 0.000 1.182 2 V CA 0.000 62.360 62.300 0.100 0.000 1.235 2 V CB 0.000 31.879 31.823 0.094 0.000 1.184 3 Q N 0.214 120.078 119.800 0.106 0.000 2.486 3 Q HA 0.091 4.428 4.340 -0.004 0.000 0.277 3 Q C -1.747 174.337 176.000 0.141 0.000 1.324 3 Q CA 0.752 56.618 55.803 0.106 0.000 0.738 3 Q CB -3.074 25.710 28.738 0.077 0.000 0.849 3 Q HN 1.397 nan 8.270 nan 0.000 0.311 4 P HA 0.715 nan 4.420 nan 0.000 0.276 4 P C -0.051 177.352 177.300 0.171 0.000 1.244 4 P CA 0.696 63.960 63.100 0.273 0.000 0.801 4 P CB 1.585 33.549 31.700 0.439 0.000 1.006 5 T N -3.088 111.533 114.554 0.112 0.000 2.894 5 T HA 0.379 4.726 4.350 -0.004 0.000 0.309 5 T C -2.411 172.304 174.700 0.025 0.000 1.208 5 T CA -1.937 60.203 62.100 0.066 0.000 1.016 5 T CB 1.258 70.138 68.868 0.019 0.000 1.192 5 T HN -0.015 nan 8.240 nan 0.000 0.491 6 P HA -0.123 nan 4.420 nan 0.000 0.218 6 P C 1.396 178.658 177.300 -0.063 0.000 1.147 6 P CA 1.718 64.925 63.100 0.178 0.000 0.827 6 P CB -0.148 31.712 31.700 0.266 0.000 0.778 7 A N -1.056 121.626 122.820 -0.230 0.000 2.206 7 A HA -0.118 4.200 4.320 -0.004 0.000 0.211 7 A C 1.775 178.830 177.584 -0.881 0.000 1.158 7 A CA 1.078 52.785 52.037 -0.550 0.000 0.761 7 A CB -0.814 17.985 19.000 -0.336 0.000 0.801 7 A HN 0.097 nan 8.150 nan 0.000 0.473 8 D N -0.486 119.495 120.400 -0.698 0.000 2.264 8 D HA -0.085 4.553 4.640 -0.004 0.000 0.208 8 D C -0.187 175.491 176.300 -1.036 0.000 0.966 8 D CA 0.953 54.413 54.000 -0.901 0.000 0.864 8 D CB -0.372 39.768 40.800 -1.100 0.000 0.933 8 D HN 0.749 nan 8.370 nan 0.000 0.499 9 H N -1.609 117.017 119.070 -0.740 0.000 2.826 9 H HA -0.174 4.380 4.556 -0.004 0.000 0.306 9 H C -0.714 174.399 175.328 -0.358 0.000 1.235 9 H CA -0.494 55.138 56.048 -0.694 0.000 1.150 9 H CB -2.099 27.228 29.762 -0.725 0.000 1.409 9 H HN 0.044 nan 8.280 nan 0.000 0.420 10 F N 1.632 121.597 119.950 0.024 0.000 2.444 10 F HA 0.283 4.807 4.527 -0.004 0.000 0.360 10 F C 1.220 177.115 175.800 0.159 0.000 1.106 10 F CA -0.123 57.873 58.000 -0.006 0.000 1.170 10 F CB 0.759 39.851 39.000 0.153 0.000 1.113 10 F HN 0.103 nan 8.300 nan 0.000 0.521 11 T N 0.400 115.058 114.554 0.173 0.000 2.885 11 T HA 0.806 5.153 4.350 -0.004 0.000 0.285 11 T C -0.956 173.740 174.700 -0.007 0.000 1.019 11 T CA -0.726 61.534 62.100 0.265 0.000 1.010 11 T CB 1.441 70.513 68.868 0.339 0.000 1.022 11 T HN 0.191 nan 8.240 nan 0.000 0.466 12 F N 0.085 120.150 119.950 0.192 0.000 2.578 12 F HA 0.664 5.188 4.527 -0.004 0.000 0.311 12 F C 0.792 176.578 175.800 -0.025 0.000 1.094 12 F CA -0.735 57.271 58.000 0.009 0.000 0.923 12 F CB 2.385 41.456 39.000 0.120 0.000 1.230 12 F HN 1.035 nan 8.300 nan 0.000 0.450 13 G N 1.508 110.182 108.800 -0.210 0.000 2.476 13 G HA2 0.376 4.333 3.960 -0.004 0.000 0.286 13 G HA3 0.376 4.333 3.960 -0.004 0.000 0.286 13 G C 0.461 175.215 174.900 -0.242 0.000 1.177 13 G CA -0.464 44.318 45.100 -0.531 0.000 0.870 13 G HN 0.734 nan 8.290 nan 0.000 0.528 14 L N 0.851 122.185 121.223 0.186 0.000 2.131 14 L HA 0.019 4.356 4.340 -0.004 0.000 0.210 14 L C 2.338 179.409 176.870 0.336 0.000 1.092 14 L CA 1.761 56.810 54.840 0.348 0.000 0.759 14 L CB -0.661 41.689 42.059 0.486 0.000 0.903 14 L HN 0.850 nan 8.230 nan 0.000 0.435 15 W N -1.111 120.364 121.300 0.293 0.000 2.937 15 W HA 0.075 4.732 4.660 -0.004 0.000 0.245 15 W C 2.050 178.673 176.519 0.172 0.000 1.306 15 W CA 0.889 58.388 57.345 0.257 0.000 1.470 15 W CB -1.484 28.172 29.460 0.327 0.000 1.132 15 W HN 0.225 nan 8.180 nan 0.000 0.675 16 T N -0.300 114.024 114.554 -0.383 0.000 2.706 16 T HA -0.207 4.140 4.350 -0.004 0.000 0.255 16 T C 1.865 176.407 174.700 -0.264 0.000 1.048 16 T CA 2.243 64.087 62.100 -0.427 0.000 1.153 16 T CB -1.156 67.425 68.868 -0.479 0.000 0.865 16 T HN 0.307 nan 8.240 nan 0.000 0.414 17 V N 0.306 120.132 119.914 -0.148 0.000 2.667 17 V HA 0.282 4.399 4.120 -0.004 0.000 0.252 17 V C 2.736 178.777 176.094 -0.089 0.000 1.065 17 V CA 1.513 63.702 62.300 -0.184 0.000 1.083 17 V CB -1.704 29.990 31.823 -0.216 0.000 0.692 17 V HN 0.600 nan 8.190 nan 0.000 0.468 18 G N -1.010 107.837 108.800 0.078 0.000 2.598 18 G HA2 -0.199 3.759 3.960 -0.004 0.000 0.215 18 G HA3 -0.199 3.759 3.960 -0.004 0.000 0.215 18 G C 0.408 175.415 174.900 0.180 0.000 1.131 18 G CA -0.077 45.125 45.100 0.170 0.000 0.785 18 G HN 0.688 nan 8.290 nan 0.000 0.539 19 W N 1.752 123.033 121.300 -0.032 0.000 2.565 19 W HA 0.370 5.027 4.660 -0.004 0.000 0.325 19 W C 1.036 177.501 176.519 -0.090 0.000 1.408 19 W CA -0.115 57.211 57.345 -0.031 0.000 1.350 19 W CB 0.688 30.105 29.460 -0.071 0.000 1.426 19 W HN -0.159 nan 8.180 nan 0.000 0.538 20 T N 4.363 118.630 114.554 -0.478 0.000 3.113 20 T HA 0.145 4.492 4.350 -0.004 0.000 0.256 20 T C 1.425 175.608 174.700 -0.862 0.000 1.131 20 T CA 1.277 63.055 62.100 -0.536 0.000 1.074 20 T CB -0.401 68.337 68.868 -0.217 0.000 0.944 20 T HN 0.956 nan 8.240 nan 0.000 0.516 21 G N 0.769 108.485 108.800 -1.807 0.000 2.179 21 G HA2 -0.059 3.899 3.960 -0.004 0.000 0.220 21 G HA3 -0.059 3.899 3.960 -0.004 0.000 0.220 21 G C 0.180 174.599 174.900 -0.802 0.000 0.990 21 G CA -0.181 43.955 45.100 -1.606 0.000 0.646 21 G HN 0.791 nan 8.290 nan 0.000 0.517 22 A N 0.835 123.337 122.820 -0.530 0.000 2.354 22 A HA 0.612 4.929 4.320 -0.004 0.000 0.281 22 A C 0.455 178.141 177.584 0.169 0.000 1.174 22 A CA 0.733 52.709 52.037 -0.102 0.000 0.828 22 A CB 0.355 19.316 19.000 -0.065 0.000 1.099 22 A HN 0.848 nan 8.150 nan 0.000 0.516 23 D N 2.123 122.611 120.400 0.147 0.000 2.712 23 D HA 0.552 5.190 4.640 -0.004 0.000 0.252 23 D C -2.280 174.029 176.300 0.015 0.000 1.123 23 D CA -1.441 52.676 54.000 0.195 0.000 1.109 23 D CB -0.250 40.714 40.800 0.273 0.000 1.313 23 D HN 0.138 nan 8.370 nan 0.000 0.629 24 P HA 0.098 nan 4.420 nan 0.000 0.219 24 P C 0.478 177.386 177.300 -0.652 0.000 1.150 24 P CA 0.934 63.774 63.100 -0.433 0.000 0.814 24 P CB -0.034 31.291 31.700 -0.623 0.000 0.787 25 F N -0.995 118.941 119.950 -0.022 0.000 2.641 25 F HA 0.503 5.028 4.527 -0.004 0.000 0.302 25 F C 1.300 177.087 175.800 -0.021 0.000 1.098 25 F CA -0.076 57.909 58.000 -0.025 0.000 1.318 25 F CB 0.266 39.242 39.000 -0.039 0.000 1.035 25 F HN -0.121 nan 8.300 nan 0.000 0.551 26 G N -0.311 108.518 108.800 0.048 0.000 2.523 26 G HA2 0.471 4.428 3.960 -0.004 0.000 0.291 26 G HA3 0.471 4.428 3.960 -0.004 0.000 0.291 26 G C -1.313 173.575 174.900 -0.019 0.000 1.450 26 G CA -0.605 44.509 45.100 0.024 0.000 0.790 26 G HN 0.013 nan 8.290 nan 0.000 0.496 27 V N -1.060 118.833 119.914 -0.035 0.000 3.170 27 V HA 0.841 4.958 4.120 -0.004 0.000 0.309 27 V C 1.159 177.186 176.094 -0.111 0.000 1.071 27 V CA -0.230 62.033 62.300 -0.062 0.000 1.063 27 V CB 0.903 32.697 31.823 -0.048 0.000 1.123 27 V HN 2.103 nan 8.190 nan 0.000 0.464 28 A N 1.678 124.413 122.820 -0.143 0.000 2.555 28 A HA 0.422 4.740 4.320 -0.004 0.000 0.233 28 A C 1.182 178.658 177.584 -0.180 0.000 1.060 28 A CA 0.573 52.475 52.037 -0.225 0.000 0.759 28 A CB -0.116 18.772 19.000 -0.187 0.000 0.995 28 A HN 1.717 nan 8.150 nan 0.000 0.506 29 T N -0.681 113.731 114.554 -0.238 0.000 3.044 29 T HA 0.372 4.720 4.350 -0.004 0.000 0.260 29 T C 0.545 175.162 174.700 -0.139 0.000 1.019 29 T CA -0.080 61.923 62.100 -0.161 0.000 0.921 29 T CB -0.009 68.763 68.868 -0.161 0.000 1.053 29 T HN 0.666 nan 8.240 nan 0.000 0.533 30 R N 0.303 120.708 120.500 -0.158 0.000 2.771 30 R HA 0.702 5.039 4.340 -0.004 0.000 0.274 30 R C -0.572 175.736 176.300 0.014 0.000 0.987 30 R CA -0.828 55.226 56.100 -0.077 0.000 0.908 30 R CB 1.465 31.620 30.300 -0.241 0.000 1.213 30 R HN 0.220 nan 8.270 nan 0.000 0.468 31 K N 1.293 121.786 120.400 0.155 0.000 2.295 31 K HA 0.132 4.449 4.320 -0.004 0.000 0.270 31 K C -0.034 176.670 176.600 0.173 0.000 1.011 31 K CA -0.255 56.113 56.287 0.135 0.000 0.953 31 K CB -0.076 32.492 32.500 0.113 0.000 0.956 31 K HN 0.624 nan 8.250 nan 0.000 0.477 32 N N -0.017 118.744 118.700 0.102 0.000 2.353 32 N HA 0.208 4.945 4.740 -0.004 0.000 0.248 32 N C -0.269 175.328 175.510 0.144 0.000 1.240 32 N CA -0.091 53.027 53.050 0.113 0.000 0.862 32 N CB 0.393 38.925 38.487 0.075 0.000 1.086 32 N HN 0.617 nan 8.380 nan 0.000 0.453 33 L N 1.835 123.170 121.223 0.188 0.000 2.282 33 L HA 0.307 4.645 4.340 -0.004 0.000 0.288 33 L C -0.172 176.794 176.870 0.160 0.000 1.033 33 L CA -0.522 54.433 54.840 0.192 0.000 0.807 33 L CB 0.932 43.178 42.059 0.312 0.000 1.209 33 L HN 0.519 nan 8.230 nan 0.000 0.423 34 D N 6.512 126.989 120.400 0.127 0.000 2.389 34 D HA 0.115 4.753 4.640 -0.004 0.000 0.247 34 D C -1.913 174.491 176.300 0.173 0.000 1.128 34 D CA -1.346 52.730 54.000 0.126 0.000 0.884 34 D CB 1.952 42.807 40.800 0.092 0.000 1.194 34 D HN 0.441 nan 8.370 nan 0.000 0.441 35 P HA -0.110 nan 4.420 nan 0.000 0.219 35 P C 1.682 179.136 177.300 0.257 0.000 1.150 35 P CA 0.365 63.620 63.100 0.260 0.000 0.814 35 P CB 0.309 32.157 31.700 0.247 0.000 0.787 36 V N 0.602 120.629 119.914 0.189 0.000 2.427 36 V HA -0.199 3.918 4.120 -0.004 0.000 0.248 36 V C 2.665 178.827 176.094 0.112 0.000 1.051 36 V CA 1.765 64.123 62.300 0.098 0.000 1.048 36 V CB -1.121 30.770 31.823 0.113 0.000 0.666 36 V HN 0.167 nan 8.190 nan 0.000 0.456 37 E N 0.074 120.367 120.200 0.155 0.000 2.085 37 E HA -0.249 4.099 4.350 -0.004 0.000 0.194 37 E C 2.272 178.939 176.600 0.111 0.000 0.994 37 E CA 1.382 57.867 56.400 0.142 0.000 0.801 37 E CB -0.179 29.590 29.700 0.115 0.000 0.743 37 E HN 0.583 nan 8.360 nan 0.000 0.453 38 A N 0.442 123.371 122.820 0.182 0.000 1.883 38 A HA -0.175 4.142 4.320 -0.004 0.000 0.217 38 A C 2.415 180.066 177.584 0.112 0.000 1.186 38 A CA 1.685 53.876 52.037 0.257 0.000 0.624 38 A CB -0.805 18.386 19.000 0.319 0.000 0.822 38 A HN 0.214 nan 8.150 nan 0.000 0.444 39 V N -0.404 119.519 119.914 0.016 0.000 2.295 39 V HA -0.322 3.795 4.120 -0.004 0.000 0.246 39 V C 2.335 178.307 176.094 -0.203 0.000 1.049 39 V CA 2.529 64.744 62.300 -0.141 0.000 1.024 39 V CB -1.255 30.365 31.823 -0.337 0.000 0.648 39 V HN 0.743 nan 8.190 nan 0.000 0.447 40 H N -0.219 118.806 119.070 -0.075 0.000 2.270 40 H HA -0.179 4.375 4.556 -0.004 0.000 0.299 40 H C 2.414 177.637 175.328 -0.175 0.000 1.077 40 H CA 2.012 57.994 56.048 -0.111 0.000 1.294 40 H CB -0.067 29.631 29.762 -0.107 0.000 1.371 40 H HN 0.196 nan 8.280 nan 0.000 0.491 41 K N 0.720 121.019 120.400 -0.169 0.000 2.032 41 K HA -0.129 4.188 4.320 -0.004 0.000 0.209 41 K C 2.069 178.482 176.600 -0.313 0.000 1.048 41 K CA 1.083 57.091 56.287 -0.465 0.000 0.927 41 K CB -0.385 31.416 32.500 -1.166 0.000 0.712 41 K HN 0.182 nan 8.250 nan 0.000 0.441 42 L N -0.451 120.678 121.223 -0.156 0.000 2.017 42 L HA -0.208 4.129 4.340 -0.004 0.000 0.208 42 L C 2.421 179.283 176.870 -0.014 0.000 1.073 42 L CA 1.444 56.248 54.840 -0.061 0.000 0.745 42 L CB -0.661 41.416 42.059 0.030 0.000 0.894 42 L HN 0.265 nan 8.230 nan 0.000 0.432 43 A N 0.117 122.927 122.820 -0.017 0.000 1.902 43 A HA -0.225 4.093 4.320 -0.004 0.000 0.217 43 A C 2.115 179.703 177.584 0.006 0.000 1.181 43 A CA 1.738 53.780 52.037 0.009 0.000 0.623 43 A CB -0.486 18.506 19.000 -0.014 0.000 0.818 43 A HN 0.492 nan 8.150 nan 0.000 0.443 44 E N -0.015 120.167 120.200 -0.030 0.000 2.160 44 E HA -0.140 4.208 4.350 -0.004 0.000 0.195 44 E C 1.654 178.240 176.600 -0.023 0.000 0.991 44 E CA 1.122 57.499 56.400 -0.038 0.000 0.810 44 E CB -0.317 29.332 29.700 -0.084 0.000 0.742 44 E HN 0.639 nan 8.360 nan 0.000 0.466 45 L N -0.600 120.608 121.223 -0.025 0.000 2.478 45 L HA 0.082 4.420 4.340 -0.004 0.000 0.223 45 L C 1.453 178.376 176.870 0.088 0.000 1.140 45 L CA 0.571 55.421 54.840 0.018 0.000 0.842 45 L CB -0.043 42.011 42.059 -0.008 0.000 0.953 45 L HN 0.371 nan 8.230 nan 0.000 0.452 46 G N -0.489 108.378 108.800 0.113 0.000 2.168 46 G HA2 -0.174 3.783 3.960 -0.004 0.000 0.197 46 G HA3 -0.174 3.783 3.960 -0.004 0.000 0.197 46 G C 0.340 175.404 174.900 0.274 0.000 0.997 46 G CA -0.172 45.034 45.100 0.176 0.000 0.658 46 G HN 0.441 nan 8.290 nan 0.000 0.513 47 A N -0.646 122.350 122.820 0.294 0.000 2.406 47 A HA 0.629 4.947 4.320 -0.004 0.000 0.243 47 A C 0.692 178.489 177.584 0.355 0.000 1.082 47 A CA 0.923 53.219 52.037 0.432 0.000 0.786 47 A CB 0.459 19.740 19.000 0.468 0.000 1.029 47 A HN 1.280 nan 8.150 nan 0.000 0.495 48 Y N 0.564 121.009 120.300 0.241 0.000 2.479 48 Y HA 0.427 4.975 4.550 -0.004 0.000 0.283 48 Y C 0.925 176.917 175.900 0.153 0.000 1.109 48 Y CA 0.802 59.003 58.100 0.168 0.000 1.239 48 Y CB 0.086 38.650 38.460 0.172 0.000 1.108 48 Y HN 0.854 nan 8.280 nan 0.000 0.548 49 G N 0.149 109.028 108.800 0.132 0.000 2.608 49 G HA2 0.455 4.413 3.960 -0.004 0.000 0.291 49 G HA3 0.455 4.413 3.960 -0.004 0.000 0.291 49 G C -2.217 172.823 174.900 0.234 0.000 1.425 49 G CA -0.515 44.616 45.100 0.051 0.000 0.787 49 G HN 0.188 nan 8.290 nan 0.000 0.484 50 I N 0.169 120.883 120.570 0.241 0.000 2.769 50 I HA 0.796 4.964 4.170 -0.004 0.000 0.298 50 I C -0.065 176.264 176.117 0.353 0.000 1.128 50 I CA -0.675 60.832 61.300 0.345 0.000 1.031 50 I CB 2.522 40.741 38.000 0.366 0.000 1.235 50 I HN 0.865 nan 8.210 nan 0.000 0.423 51 T N 2.635 117.413 114.554 0.374 0.000 2.926 51 T HA 0.826 5.173 4.350 -0.004 0.000 0.289 51 T C -0.774 174.198 174.700 0.454 0.000 1.054 51 T CA -0.548 61.701 62.100 0.249 0.000 1.015 51 T CB 1.879 70.866 68.868 0.198 0.000 1.167 51 T HN 0.628 nan 8.240 nan 0.000 0.526 52 F N -1.976 118.200 119.950 0.377 0.000 2.741 52 F HA 0.684 5.209 4.527 -0.004 0.000 0.311 52 F C -1.407 174.457 175.800 0.105 0.000 1.149 52 F CA -1.495 56.749 58.000 0.407 0.000 0.930 52 F CB 0.502 39.638 39.000 0.226 0.000 1.312 52 F HN 0.710 nan 8.300 nan 0.000 0.450 53 H N 1.197 120.445 119.070 0.298 0.000 2.467 53 H HA 0.255 4.809 4.556 -0.004 0.000 0.331 53 H C 0.496 175.986 175.328 0.271 0.000 1.120 53 H CA 0.048 56.128 56.048 0.054 0.000 1.270 53 H CB 1.156 30.846 29.762 -0.120 0.000 1.466 53 H HN 0.690 nan 8.280 nan 0.000 0.504 54 D N 2.230 122.824 120.400 0.322 0.000 2.160 54 D HA -0.305 4.333 4.640 -0.004 0.000 0.189 54 D C 0.551 176.950 176.300 0.165 0.000 1.003 54 D CA 1.942 56.096 54.000 0.258 0.000 0.846 54 D CB -0.514 40.389 40.800 0.173 0.000 0.949 54 D HN 0.686 nan 8.370 nan 0.000 0.446 55 N N 0.354 119.136 118.700 0.136 0.000 2.550 55 N HA -0.057 4.680 4.740 -0.004 0.000 0.186 55 N C 0.948 176.520 175.510 0.104 0.000 1.110 55 N CA 0.626 53.742 53.050 0.111 0.000 0.912 55 N CB 0.124 38.693 38.487 0.137 0.000 0.968 55 N HN 0.234 nan 8.380 nan 0.000 0.448 56 D N 0.594 121.088 120.400 0.157 0.000 2.123 56 D HA -0.085 4.552 4.640 -0.004 0.000 0.200 56 D C 1.793 178.133 176.300 0.066 0.000 0.976 56 D CA 0.780 54.901 54.000 0.201 0.000 0.831 56 D CB 0.045 41.084 40.800 0.398 0.000 0.974 56 D HN 0.192 nan 8.370 nan 0.000 0.469 57 L N -0.010 121.175 121.223 -0.064 0.000 2.262 57 L HA 0.230 4.568 4.340 -0.004 0.000 0.197 57 L C 0.425 177.211 176.870 -0.140 0.000 1.073 57 L CA 0.758 55.439 54.840 -0.265 0.000 0.800 57 L CB 0.238 41.843 42.059 -0.756 0.000 0.987 57 L HN -0.178 nan 8.230 nan 0.000 0.470 58 I N 1.147 121.670 120.570 -0.078 0.000 2.330 58 I HA 0.319 4.486 4.170 -0.004 0.000 0.289 58 I C -2.166 173.968 176.117 0.028 0.000 1.001 58 I CA -2.110 59.172 61.300 -0.031 0.000 1.193 58 I CB 1.039 39.017 38.000 -0.037 0.000 1.345 58 I HN -0.005 nan 8.210 nan 0.000 0.461 59 P HA -0.078 nan 4.420 nan 0.000 0.266 59 P C 0.608 177.992 177.300 0.139 0.000 1.193 59 P CA 0.085 63.245 63.100 0.100 0.000 0.770 59 P CB 0.479 32.227 31.700 0.081 0.000 0.836 60 F N 2.216 122.200 119.950 0.056 0.000 2.192 60 F HA -0.245 4.279 4.527 -0.004 0.000 0.301 60 F C 1.645 177.484 175.800 0.065 0.000 1.079 60 F CA 1.992 60.038 58.000 0.077 0.000 1.303 60 F CB -0.207 38.868 39.000 0.125 0.000 1.024 60 F HN 0.321 nan 8.300 nan 0.000 0.494 61 D N -0.187 120.315 120.400 0.170 0.000 2.333 61 D HA 0.192 4.830 4.640 -0.004 0.000 0.208 61 D C 0.698 177.022 176.300 0.040 0.000 0.984 61 D CA 0.532 54.599 54.000 0.111 0.000 0.873 61 D CB -0.062 40.830 40.800 0.154 0.000 0.935 61 D HN 0.244 nan 8.370 nan 0.000 0.521 62 A N 0.591 123.425 122.820 0.024 0.000 2.561 62 A HA 0.276 4.594 4.320 -0.004 0.000 0.234 62 A C 0.986 178.562 177.584 -0.013 0.000 1.055 62 A CA 0.292 52.333 52.037 0.007 0.000 0.756 62 A CB -0.086 18.913 19.000 -0.002 0.000 0.986 62 A HN 0.302 nan 8.150 nan 0.000 0.505 63 T N -0.648 113.902 114.554 -0.006 0.000 2.788 63 T HA 0.530 4.878 4.350 -0.004 0.000 0.280 63 T C 1.397 176.086 174.700 -0.018 0.000 0.984 63 T CA 0.497 62.590 62.100 -0.013 0.000 0.972 63 T CB 0.585 69.450 68.868 -0.004 0.000 1.039 63 T HN 1.040 nan 8.240 nan 0.000 0.530 64 E N 0.150 120.337 120.200 -0.021 0.000 2.110 64 E HA 0.015 4.362 4.350 -0.004 0.000 0.193 64 E C 2.474 179.069 176.600 -0.009 0.000 0.988 64 E CA 1.828 58.216 56.400 -0.020 0.000 0.804 64 E CB -1.338 28.350 29.700 -0.019 0.000 0.745 64 E HN 0.940 nan 8.360 nan 0.000 0.458 65 A N 0.964 123.782 122.820 -0.004 0.000 1.877 65 A HA -0.193 4.125 4.320 -0.004 0.000 0.216 65 A C 2.232 179.819 177.584 0.004 0.000 1.186 65 A CA 1.867 53.906 52.037 0.002 0.000 0.620 65 A CB -0.375 18.628 19.000 0.004 0.000 0.822 65 A HN 0.566 nan 8.150 nan 0.000 0.443 66 E N -0.719 119.482 120.200 0.002 0.000 2.110 66 E HA -0.206 4.142 4.350 -0.004 0.000 0.193 66 E C 2.217 178.817 176.600 -0.001 0.000 0.988 66 E CA 1.295 57.697 56.400 0.004 0.000 0.804 66 E CB -0.204 29.499 29.700 0.006 0.000 0.745 66 E HN 0.653 nan 8.360 nan 0.000 0.458 67 R N 1.091 121.586 120.500 -0.008 0.000 2.083 67 R HA -0.193 4.145 4.340 -0.004 0.000 0.237 67 R C 1.861 178.159 176.300 -0.002 0.000 1.137 67 R CA 1.564 57.656 56.100 -0.013 0.000 0.951 67 R CB 0.016 30.304 30.300 -0.020 0.000 0.851 67 R HN 0.059 nan 8.270 nan 0.000 0.434 68 E N 0.817 121.020 120.200 0.006 0.000 2.106 68 E HA -0.202 4.145 4.350 -0.004 0.000 0.192 68 E C 1.776 178.389 176.600 0.022 0.000 0.984 68 E CA 1.053 57.463 56.400 0.016 0.000 0.806 68 E CB -0.194 29.516 29.700 0.016 0.000 0.750 68 E HN 0.430 nan 8.360 nan 0.000 0.458 69 K N 0.967 121.378 120.400 0.019 0.000 1.985 69 K HA -0.136 4.181 4.320 -0.004 0.000 0.210 69 K C 2.302 178.921 176.600 0.032 0.000 1.047 69 K CA 1.204 57.505 56.287 0.024 0.000 0.932 69 K CB -0.214 32.299 32.500 0.021 0.000 0.716 69 K HN -0.010 nan 8.250 nan 0.000 0.439 70 I N 1.466 122.049 120.570 0.022 0.000 2.091 70 I HA -0.343 3.825 4.170 -0.004 0.000 0.239 70 I C 2.390 178.534 176.117 0.045 0.000 1.061 70 I CA 1.374 62.685 61.300 0.020 0.000 1.317 70 I CB -0.332 37.655 38.000 -0.022 0.000 1.031 70 I HN 0.197 nan 8.210 nan 0.000 0.401 71 L N 0.418 121.660 121.223 0.031 0.000 2.079 71 L HA -0.183 4.155 4.340 -0.004 0.000 0.210 71 L C 2.651 179.588 176.870 0.112 0.000 1.081 71 L CA 1.542 56.427 54.840 0.074 0.000 0.752 71 L CB -1.145 40.942 42.059 0.047 0.000 0.896 71 L HN 0.396 nan 8.230 nan 0.000 0.433 72 G N -0.318 108.528 108.800 0.076 0.000 2.433 72 G HA2 -0.264 3.694 3.960 -0.004 0.000 0.216 72 G HA3 -0.264 3.694 3.960 -0.004 0.000 0.216 72 G C 1.122 176.062 174.900 0.067 0.000 1.186 72 G CA 0.941 46.079 45.100 0.062 0.000 0.779 72 G HN 0.305 nan 8.290 nan 0.000 0.543 73 D N -0.191 120.256 120.400 0.078 0.000 2.144 73 D HA -0.068 4.570 4.640 -0.004 0.000 0.199 73 D C 1.945 178.293 176.300 0.081 0.000 0.984 73 D CA 0.391 54.437 54.000 0.076 0.000 0.834 73 D CB -0.303 40.551 40.800 0.089 0.000 0.955 73 D HN 0.287 nan 8.370 nan 0.000 0.465 74 F N 1.564 121.499 119.950 -0.024 0.000 2.084 74 F HA -0.107 4.418 4.527 -0.004 0.000 0.296 74 F C 1.920 177.705 175.800 -0.026 0.000 1.111 74 F CA 1.331 59.305 58.000 -0.044 0.000 1.224 74 F CB -0.399 38.547 39.000 -0.090 0.000 0.991 74 F HN -0.137 nan 8.300 nan 0.000 0.471 75 N N -0.452 118.287 118.700 0.066 0.000 2.289 75 N HA -0.228 4.509 4.740 -0.004 0.000 0.184 75 N C 1.698 177.169 175.510 -0.066 0.000 1.016 75 N CA 1.040 54.084 53.050 -0.009 0.000 0.872 75 N CB -0.194 38.330 38.487 0.062 0.000 0.973 75 N HN 0.273 nan 8.380 nan 0.000 0.433 76 Q N 0.962 120.732 119.800 -0.049 0.000 2.046 76 Q HA 0.045 4.383 4.340 -0.004 0.000 0.200 76 Q C 1.956 177.908 176.000 -0.079 0.000 0.975 76 Q CA 1.747 57.526 55.803 -0.038 0.000 0.836 76 Q CB -0.487 28.249 28.738 -0.002 0.000 0.896 76 Q HN 0.350 nan 8.270 nan 0.000 0.428 77 A N 0.385 123.117 122.820 -0.148 0.000 1.908 77 A HA -0.180 4.137 4.320 -0.004 0.000 0.218 77 A C 2.162 179.550 177.584 -0.327 0.000 1.181 77 A CA 1.664 53.538 52.037 -0.272 0.000 0.627 77 A CB -0.927 17.834 19.000 -0.398 0.000 0.818 77 A HN 0.462 nan 8.150 nan 0.000 0.445 78 L N -0.756 120.260 121.223 -0.344 0.000 1.994 78 L HA -0.218 4.119 4.340 -0.004 0.000 0.208 78 L C 3.235 180.012 176.870 -0.154 0.000 1.071 78 L CA 1.997 56.671 54.840 -0.277 0.000 0.745 78 L CB -0.835 41.064 42.059 -0.266 0.000 0.892 78 L HN 0.546 nan 8.230 nan 0.000 0.431 79 K N 0.102 120.435 120.400 -0.112 0.000 1.991 79 K HA -0.240 4.078 4.320 -0.004 0.000 0.212 79 K C 1.728 178.302 176.600 -0.044 0.000 1.049 79 K CA 2.105 58.357 56.287 -0.058 0.000 0.932 79 K CB -1.328 31.151 32.500 -0.035 0.000 0.717 79 K HN 0.300 nan 8.250 nan 0.000 0.441 80 D N 0.221 120.603 120.400 -0.031 0.000 2.172 80 D HA -0.151 4.486 4.640 -0.004 0.000 0.196 80 D C 2.106 178.411 176.300 0.008 0.000 0.999 80 D CA 2.508 56.516 54.000 0.013 0.000 0.856 80 D CB -0.324 40.532 40.800 0.093 0.000 0.934 80 D HN 0.732 nan 8.370 nan 0.000 0.453 81 T N -4.772 109.757 114.554 -0.042 0.000 3.023 81 T HA 0.349 4.697 4.350 -0.004 0.000 0.249 81 T C 1.746 176.419 174.700 -0.045 0.000 1.050 81 T CA 0.840 62.916 62.100 -0.040 0.000 1.088 81 T CB 0.690 69.493 68.868 -0.109 0.000 0.946 81 T HN 0.217 nan 8.240 nan 0.000 0.480 82 G N 1.458 110.221 108.800 -0.063 0.000 2.176 82 G HA2 -0.186 3.772 3.960 -0.004 0.000 0.253 82 G HA3 -0.186 3.772 3.960 -0.004 0.000 0.253 82 G C -0.021 174.820 174.900 -0.099 0.000 0.979 82 G CA 0.076 45.140 45.100 -0.061 0.000 0.641 82 G HN 0.629 nan 8.290 nan 0.000 0.530 83 L N 0.983 122.136 121.223 -0.117 0.000 2.453 83 L HA 0.282 4.620 4.340 -0.004 0.000 0.272 83 L C 0.980 177.755 176.870 -0.159 0.000 1.182 83 L CA -0.021 54.736 54.840 -0.139 0.000 0.858 83 L CB 0.472 42.474 42.059 -0.095 0.000 1.120 83 L HN 0.074 nan 8.230 nan 0.000 0.474 84 K N 2.428 122.675 120.400 -0.255 0.000 2.148 84 K HA 0.475 4.792 4.320 -0.004 0.000 0.239 84 K C -0.628 175.943 176.600 -0.048 0.000 1.018 84 K CA -0.677 55.497 56.287 -0.189 0.000 0.923 84 K CB 1.672 33.985 32.500 -0.312 0.000 1.117 84 K HN 0.240 nan 8.250 nan 0.000 0.477 85 V N 3.139 123.071 119.914 0.030 0.000 2.315 85 V HA 0.126 4.244 4.120 -0.004 0.000 0.265 85 V C -1.953 174.173 176.094 0.054 0.000 1.019 85 V CA -1.169 61.197 62.300 0.111 0.000 0.824 85 V CB 1.017 32.976 31.823 0.226 0.000 1.072 85 V HN 0.577 nan 8.190 nan 0.000 0.448 86 P HA 0.055 nan 4.420 nan 0.000 0.227 86 P C 0.307 177.623 177.300 0.026 0.000 1.161 86 P CA 0.830 63.971 63.100 0.069 0.000 0.788 86 P CB 0.457 32.242 31.700 0.143 0.000 0.822 87 M N -0.254 119.322 119.600 -0.041 0.000 2.484 87 M HA 0.398 4.876 4.480 -0.004 0.000 0.289 87 M C -2.130 173.996 176.300 -0.290 0.000 1.206 87 M CA -0.990 54.205 55.300 -0.175 0.000 0.892 87 M CB 2.468 34.871 32.600 -0.328 0.000 1.712 87 M HN -0.407 nan 8.290 nan 0.000 0.462 88 V N 2.027 121.737 119.914 -0.339 0.000 2.876 88 V HA 0.844 4.961 4.120 -0.004 0.000 0.312 88 V C -0.355 175.363 176.094 -0.626 0.000 1.085 88 V CA -0.444 61.553 62.300 -0.505 0.000 0.945 88 V CB 2.149 33.739 31.823 -0.388 0.000 1.017 88 V HN 0.995 nan 8.190 nan 0.000 0.428 89 T N 1.395 115.590 114.554 -0.599 0.000 2.841 89 T HA 0.616 4.963 4.350 -0.004 0.000 0.296 89 T C -0.835 173.666 174.700 -0.331 0.000 1.166 89 T CA -0.238 61.459 62.100 -0.671 0.000 1.007 89 T CB 2.061 70.566 68.868 -0.605 0.000 1.253 89 T HN 0.763 nan 8.240 nan 0.000 0.511 90 T N 3.178 117.601 114.554 -0.218 0.000 2.855 90 T HA 0.445 4.792 4.350 -0.004 0.000 0.281 90 T C -0.239 174.459 174.700 -0.005 0.000 1.007 90 T CA -0.779 61.303 62.100 -0.029 0.000 1.009 90 T CB 1.000 69.874 68.868 0.010 0.000 0.983 90 T HN 0.532 nan 8.240 nan 0.000 0.455 91 N N 2.875 121.510 118.700 -0.109 0.000 2.406 91 N HA 0.175 4.912 4.740 -0.004 0.000 0.251 91 N C -0.484 174.675 175.510 -0.585 0.000 1.069 91 N CA -0.290 52.450 53.050 -0.516 0.000 0.947 91 N CB 0.138 38.251 38.487 -0.623 0.000 1.111 91 N HN 0.581 nan 8.380 nan 0.000 0.497 92 L N 4.672 125.492 121.223 -0.672 0.000 3.209 92 L HA 0.287 4.624 4.340 -0.004 0.000 0.279 92 L C -0.054 176.482 176.870 -0.557 0.000 1.301 92 L CA -0.186 54.045 54.840 -1.015 0.000 1.004 92 L CB -0.271 41.250 42.059 -0.897 0.000 1.402 92 L HN 0.493 nan 8.230 nan 0.000 0.577 93 F N -5.224 114.612 119.950 -0.191 0.000 2.897 93 F HA 0.278 4.802 4.527 -0.004 0.000 0.364 93 F C 1.597 177.457 175.800 0.100 0.000 0.940 93 F CA -0.202 57.773 58.000 -0.040 0.000 1.106 93 F CB -0.193 38.732 39.000 -0.126 0.000 1.034 93 F HN -0.133 nan 8.300 nan 0.000 0.583 94 S N -0.798 114.823 115.700 -0.132 0.000 2.421 94 S HA -0.002 4.465 4.470 -0.004 0.000 0.224 94 S C 0.531 175.145 174.600 0.024 0.000 1.035 94 S CA 0.439 58.653 58.200 0.024 0.000 0.953 94 S CB -0.575 62.580 63.200 -0.074 0.000 0.810 94 S HN 0.527 nan 8.310 nan 0.000 0.497 95 H N 3.107 122.125 119.070 -0.087 0.000 2.815 95 H HA 0.125 4.678 4.556 -0.004 0.000 0.350 95 H C -1.985 173.225 175.328 -0.196 0.000 1.080 95 H CA -1.105 54.774 56.048 -0.283 0.000 1.433 95 H CB 0.721 30.075 29.762 -0.680 0.000 1.432 95 H HN -0.112 nan 8.280 nan 0.000 0.592 96 P HA -0.204 nan 4.420 nan 0.000 0.220 96 P C 1.431 178.684 177.300 -0.077 0.000 1.144 96 P CA 0.756 63.740 63.100 -0.195 0.000 0.800 96 P CB 0.158 31.689 31.700 -0.283 0.000 0.772 97 V N -1.556 118.347 119.914 -0.017 0.000 2.759 97 V HA -0.162 3.956 4.120 -0.004 0.000 0.256 97 V C 1.127 177.079 176.094 -0.237 0.000 1.080 97 V CA 1.489 63.669 62.300 -0.200 0.000 1.101 97 V CB -0.984 30.603 31.823 -0.394 0.000 0.698 97 V HN -0.030 nan 8.190 nan 0.000 0.477 98 F N 1.000 121.016 119.950 0.111 0.000 2.663 98 F HA 0.212 4.737 4.527 -0.004 0.000 0.299 98 F C 1.968 177.788 175.800 0.033 0.000 1.143 98 F CA -0.088 57.955 58.000 0.071 0.000 1.387 98 F CB -0.698 38.333 39.000 0.052 0.000 1.019 98 F HN 0.272 nan 8.300 nan 0.000 0.523 99 K N -0.323 120.150 120.400 0.122 0.000 2.362 99 K HA -0.170 4.148 4.320 -0.004 0.000 0.200 99 K C 0.613 177.249 176.600 0.059 0.000 1.046 99 K CA 1.860 58.188 56.287 0.069 0.000 0.952 99 K CB -0.080 32.436 32.500 0.026 0.000 0.753 99 K HN 0.200 nan 8.250 nan 0.000 0.466 100 D N 0.031 120.479 120.400 0.080 0.000 2.469 100 D HA 0.204 4.841 4.640 -0.004 0.000 0.215 100 D C 0.046 176.393 176.300 0.078 0.000 1.154 100 D CA 0.648 54.685 54.000 0.062 0.000 0.832 100 D CB 1.078 41.920 40.800 0.071 0.000 1.008 100 D HN 0.458 nan 8.370 nan 0.000 0.506 101 G N -1.743 107.126 108.800 0.116 0.000 2.408 101 G HA2 0.261 4.218 3.960 -0.004 0.000 0.682 101 G HA3 0.261 4.218 3.960 -0.004 0.000 0.682 101 G C 0.458 175.499 174.900 0.234 0.000 1.303 101 G CA -0.334 44.827 45.100 0.102 0.000 0.966 101 G HN 0.301 nan 8.290 nan 0.000 0.560 102 G N -1.361 107.505 108.800 0.110 0.000 2.529 102 G HA2 0.458 4.416 3.960 -0.004 0.000 0.220 102 G HA3 0.458 4.416 3.960 -0.004 0.000 0.220 102 G C 1.385 176.458 174.900 0.288 0.000 1.976 102 G CA 1.021 46.211 45.100 0.150 0.000 0.789 102 G HN 0.537 nan 8.290 nan 0.000 0.695 103 F N 2.276 122.255 119.950 0.048 0.000 2.192 103 F HA -0.048 4.476 4.527 -0.004 0.000 0.301 103 F C 2.842 178.690 175.800 0.080 0.000 1.079 103 F CA 1.594 59.631 58.000 0.061 0.000 1.303 103 F CB -1.018 38.009 39.000 0.045 0.000 1.024 103 F HN 0.307 nan 8.300 nan 0.000 0.494 104 T N -4.165 110.559 114.554 0.282 0.000 3.174 104 T HA 0.192 4.539 4.350 -0.004 0.000 0.269 104 T C 0.648 175.467 174.700 0.198 0.000 1.017 104 T CA -0.060 62.176 62.100 0.227 0.000 0.899 104 T CB -0.316 68.722 68.868 0.284 0.000 1.077 104 T HN 0.003 nan 8.240 nan 0.000 0.552 105 S N 1.596 117.410 115.700 0.191 0.000 2.558 105 S HA 0.053 4.521 4.470 -0.004 0.000 0.293 105 S C 1.329 176.011 174.600 0.138 0.000 1.292 105 S CA -0.377 57.924 58.200 0.167 0.000 1.063 105 S CB 0.064 63.380 63.200 0.194 0.000 0.831 105 S HN 0.448 nan 8.310 nan 0.000 0.499 106 N N 2.666 121.436 118.700 0.116 0.000 2.223 106 N HA -0.065 4.673 4.740 -0.004 0.000 0.185 106 N C 0.273 175.831 175.510 0.081 0.000 1.016 106 N CA 0.677 53.783 53.050 0.094 0.000 0.863 106 N CB -0.281 38.255 38.487 0.082 0.000 0.983 106 N HN 0.688 nan 8.380 nan 0.000 0.429 107 D N 0.824 121.273 120.400 0.083 0.000 2.358 107 D HA -0.014 4.623 4.640 -0.004 0.000 0.258 107 D C 1.115 177.469 176.300 0.089 0.000 1.223 107 D CA -0.032 54.013 54.000 0.074 0.000 0.886 107 D CB 0.801 41.640 40.800 0.065 0.000 1.120 107 D HN 0.089 nan 8.370 nan 0.000 0.482 108 R N 2.414 122.958 120.500 0.073 0.000 2.105 108 R HA -0.172 4.165 4.340 -0.004 0.000 0.239 108 R C 2.062 178.415 176.300 0.088 0.000 1.135 108 R CA 1.809 57.954 56.100 0.074 0.000 0.967 108 R CB -0.008 30.324 30.300 0.053 0.000 0.861 108 R HN 0.482 nan 8.270 nan 0.000 0.442 109 S N -0.231 115.517 115.700 0.080 0.000 2.428 109 S HA -0.055 4.413 4.470 -0.004 0.000 0.230 109 S C 1.930 176.615 174.600 0.142 0.000 1.014 109 S CA 0.783 59.036 58.200 0.089 0.000 0.957 109 S CB -0.223 63.007 63.200 0.050 0.000 0.784 109 S HN 0.381 nan 8.310 nan 0.000 0.499 110 I N 1.238 121.899 120.570 0.152 0.000 2.406 110 I HA -0.042 4.126 4.170 -0.004 0.000 0.249 110 I C 2.985 179.290 176.117 0.313 0.000 1.122 110 I CA 0.747 62.187 61.300 0.233 0.000 1.431 110 I CB -0.268 37.837 38.000 0.175 0.000 1.087 110 I HN 0.224 nan 8.210 nan 0.000 0.424 111 R N 0.800 121.438 120.500 0.230 0.000 2.091 111 R HA -0.139 4.198 4.340 -0.004 0.000 0.238 111 R C 2.444 178.864 176.300 0.200 0.000 1.136 111 R CA 1.348 57.581 56.100 0.222 0.000 0.959 111 R CB -0.346 30.045 30.300 0.152 0.000 0.856 111 R HN 0.374 nan 8.270 nan 0.000 0.437 112 R N -0.335 120.266 120.500 0.168 0.000 2.075 112 R HA -0.120 4.218 4.340 -0.004 0.000 0.232 112 R C 2.159 178.576 176.300 0.194 0.000 1.126 112 R CA 1.416 57.597 56.100 0.136 0.000 0.963 112 R CB -0.425 29.942 30.300 0.112 0.000 0.858 112 R HN 0.170 nan 8.270 nan 0.000 0.435 113 F N 1.610 121.637 119.950 0.128 0.000 2.134 113 F HA -0.116 4.408 4.527 -0.004 0.000 0.299 113 F C 2.252 178.205 175.800 0.254 0.000 1.097 113 F CA 1.272 59.364 58.000 0.155 0.000 1.264 113 F CB -0.406 38.664 39.000 0.117 0.000 1.001 113 F HN -0.022 nan 8.300 nan 0.000 0.479 114 A N 0.359 123.321 122.820 0.237 0.000 1.902 114 A HA -0.165 4.153 4.320 -0.004 0.000 0.217 114 A C 2.121 179.796 177.584 0.152 0.000 1.181 114 A CA 1.731 53.867 52.037 0.165 0.000 0.623 114 A CB -1.286 17.905 19.000 0.318 0.000 0.818 114 A HN 0.497 nan 8.150 nan 0.000 0.443 115 L N -0.200 121.143 121.223 0.199 0.000 2.017 115 L HA -0.056 4.281 4.340 -0.004 0.000 0.208 115 L C 2.647 179.510 176.870 -0.012 0.000 1.073 115 L CA 2.309 57.218 54.840 0.114 0.000 0.745 115 L CB -0.889 41.139 42.059 -0.051 0.000 0.894 115 L HN 0.331 nan 8.230 nan 0.000 0.432 116 A N -0.795 121.991 122.820 -0.057 0.000 1.930 116 A HA -0.244 4.074 4.320 -0.004 0.000 0.217 116 A C 2.443 179.975 177.584 -0.087 0.000 1.175 116 A CA 1.833 53.803 52.037 -0.111 0.000 0.627 116 A CB -0.603 18.388 19.000 -0.016 0.000 0.815 116 A HN 0.495 nan 8.150 nan 0.000 0.443 117 K N -0.356 119.949 120.400 -0.158 0.000 2.063 117 K HA -0.123 4.194 4.320 -0.004 0.000 0.208 117 K C 1.840 178.441 176.600 0.002 0.000 1.048 117 K CA 1.695 57.901 56.287 -0.134 0.000 0.928 117 K CB -0.274 32.055 32.500 -0.284 0.000 0.713 117 K HN 0.255 nan 8.250 nan 0.000 0.442 118 V N 1.578 121.511 119.914 0.032 0.000 2.295 118 V HA -0.259 3.858 4.120 -0.004 0.000 0.246 118 V C 2.291 178.369 176.094 -0.026 0.000 1.049 118 V CA 1.604 63.974 62.300 0.117 0.000 1.024 118 V CB -0.353 31.623 31.823 0.256 0.000 0.648 118 V HN 0.327 nan 8.190 nan 0.000 0.447 119 L N -0.744 120.379 121.223 -0.166 0.000 2.012 119 L HA -0.259 4.078 4.340 -0.004 0.000 0.210 119 L C 2.524 179.213 176.870 -0.301 0.000 1.073 119 L CA 2.187 56.789 54.840 -0.398 0.000 0.748 119 L CB -0.851 40.849 42.059 -0.600 0.000 0.891 119 L HN 0.428 nan 8.230 nan 0.000 0.431 120 H N -1.234 117.778 119.070 -0.097 0.000 2.387 120 H HA -0.165 4.388 4.556 -0.004 0.000 0.299 120 H C 2.151 177.496 175.328 0.028 0.000 1.090 120 H CA 1.533 57.567 56.048 -0.024 0.000 1.332 120 H CB 0.033 29.776 29.762 -0.031 0.000 1.386 120 H HN 0.256 nan 8.280 nan 0.000 0.516 121 N N 0.534 119.334 118.700 0.166 0.000 2.244 121 N HA -0.102 4.636 4.740 -0.004 0.000 0.183 121 N C 1.609 177.204 175.510 0.141 0.000 1.016 121 N CA 0.771 53.952 53.050 0.217 0.000 0.866 121 N CB -0.102 38.577 38.487 0.318 0.000 0.980 121 N HN 0.326 nan 8.380 nan 0.000 0.430 122 I N 0.408 120.910 120.570 -0.113 0.000 2.226 122 I HA -0.262 3.906 4.170 -0.004 0.000 0.245 122 I C 1.401 177.455 176.117 -0.105 0.000 1.100 122 I CA 1.089 62.222 61.300 -0.277 0.000 1.374 122 I CB -0.286 37.584 38.000 -0.217 0.000 1.057 122 I HN 0.138 nan 8.210 nan 0.000 0.413 123 D N 0.758 121.194 120.400 0.060 0.000 2.097 123 D HA -0.186 4.452 4.640 -0.004 0.000 0.195 123 D C 2.046 178.320 176.300 -0.043 0.000 0.989 123 D CA 1.201 55.218 54.000 0.028 0.000 0.827 123 D CB -0.352 40.575 40.800 0.211 0.000 0.966 123 D HN 0.206 nan 8.370 nan 0.000 0.456 124 L N 0.883 122.137 121.223 0.052 0.000 2.083 124 L HA -0.050 4.287 4.340 -0.004 0.000 0.209 124 L C 2.126 179.036 176.870 0.067 0.000 1.083 124 L CA 1.638 56.532 54.840 0.090 0.000 0.752 124 L CB -0.659 41.495 42.059 0.158 0.000 0.899 124 L HN -0.038 nan 8.230 nan 0.000 0.433 125 A N -0.193 122.656 122.820 0.047 0.000 1.865 125 A HA -0.178 4.140 4.320 -0.004 0.000 0.217 125 A C 2.489 180.027 177.584 -0.076 0.000 1.191 125 A CA 2.168 54.229 52.037 0.039 0.000 0.623 125 A CB -1.343 17.764 19.000 0.178 0.000 0.826 125 A HN 0.591 nan 8.150 nan 0.000 0.444 126 A N -0.575 122.077 122.820 -0.280 0.000 1.865 126 A HA -0.240 4.078 4.320 -0.004 0.000 0.217 126 A C 2.061 179.533 177.584 -0.188 0.000 1.191 126 A CA 1.955 53.743 52.037 -0.414 0.000 0.623 126 A CB -0.715 17.549 19.000 -1.227 0.000 0.826 126 A HN 0.670 nan 8.150 nan 0.000 0.444 127 E N -0.879 119.246 120.200 -0.124 0.000 2.130 127 E HA -0.204 4.144 4.350 -0.004 0.000 0.196 127 E C 1.865 178.487 176.600 0.036 0.000 0.998 127 E CA 1.472 57.865 56.400 -0.013 0.000 0.806 127 E CB -0.147 29.568 29.700 0.026 0.000 0.738 127 E HN 0.563 nan 8.360 nan 0.000 0.459 128 M N -1.195 118.445 119.600 0.066 0.000 2.492 128 M HA 0.046 4.524 4.480 -0.004 0.000 0.262 128 M C 1.544 177.885 176.300 0.069 0.000 1.090 128 M CA 1.231 56.602 55.300 0.118 0.000 1.110 128 M CB 0.305 33.030 32.600 0.208 0.000 1.407 128 M HN 0.368 nan 8.290 nan 0.000 0.470 129 G N 0.906 109.722 108.800 0.026 0.000 2.141 129 G HA2 -0.169 3.788 3.960 -0.004 0.000 0.242 129 G HA3 -0.169 3.788 3.960 -0.004 0.000 0.242 129 G C 0.293 175.201 174.900 0.015 0.000 0.982 129 G CA 0.175 45.284 45.100 0.015 0.000 0.662 129 G HN 0.752 nan 8.290 nan 0.000 0.527 130 A N -0.140 122.688 122.820 0.013 0.000 2.483 130 A HA 0.591 4.909 4.320 -0.004 0.000 0.238 130 A C 1.204 178.799 177.584 0.019 0.000 1.070 130 A CA 0.960 53.005 52.037 0.012 0.000 0.770 130 A CB 0.293 19.293 19.000 0.001 0.000 1.008 130 A HN 0.418 nan 8.150 nan 0.000 0.497 131 E N 0.504 120.720 120.200 0.027 0.000 2.413 131 E HA 0.059 4.406 4.350 -0.004 0.000 0.203 131 E C -0.342 176.291 176.600 0.055 0.000 0.957 131 E CA 0.614 57.030 56.400 0.027 0.000 0.950 131 E CB 0.459 30.165 29.700 0.010 0.000 0.957 131 E HN 0.651 nan 8.360 nan 0.000 0.497 132 T N 0.995 115.587 114.554 0.064 0.000 2.861 132 T HA 0.411 4.758 4.350 -0.004 0.000 0.287 132 T C -1.263 173.477 174.700 0.067 0.000 1.003 132 T CA -0.537 61.614 62.100 0.084 0.000 0.977 132 T CB 1.401 70.290 68.868 0.036 0.000 0.996 132 T HN -0.055 nan 8.240 nan 0.000 0.448 133 F N 3.617 123.557 119.950 -0.017 0.000 2.403 133 F HA 0.621 5.145 4.527 -0.004 0.000 0.355 133 F C -0.582 175.200 175.800 -0.030 0.000 1.119 133 F CA -0.738 57.241 58.000 -0.035 0.000 1.007 133 F CB 0.745 39.756 39.000 0.019 0.000 1.194 133 F HN 0.286 nan 8.300 nan 0.000 0.443 134 V N 7.084 126.696 119.914 -0.502 0.000 2.567 134 V HA 0.360 4.477 4.120 -0.004 0.000 0.289 134 V C 0.028 175.925 176.094 -0.328 0.000 1.049 134 V CA -0.528 61.584 62.300 -0.314 0.000 0.969 134 V CB 1.758 33.390 31.823 -0.318 0.000 0.995 134 V HN 0.716 nan 8.190 nan 0.000 0.471 135 M N 4.676 124.229 119.600 -0.079 0.000 2.018 135 M HA 0.290 4.767 4.480 -0.004 0.000 0.311 135 M C -1.524 174.817 176.300 0.069 0.000 0.928 135 M CA -0.179 55.107 55.300 -0.022 0.000 0.911 135 M CB 1.532 34.160 32.600 0.047 0.000 1.447 135 M HN 0.791 nan 8.290 nan 0.000 0.407 136 W N 3.963 125.195 121.300 -0.112 0.000 2.278 136 W HA 0.618 5.275 4.660 -0.004 0.000 0.317 136 W C 0.043 176.490 176.519 -0.120 0.000 1.030 136 W CA -0.907 56.382 57.345 -0.093 0.000 1.334 136 W CB 1.183 30.590 29.460 -0.089 0.000 1.215 136 W HN 0.688 nan 8.180 nan 0.000 0.405 137 G N 3.951 112.399 108.800 -0.586 0.000 3.343 137 G HA2 0.298 4.255 3.960 -0.004 0.000 0.264 137 G HA3 0.298 4.255 3.960 -0.004 0.000 0.264 137 G C 0.908 175.226 174.900 -0.970 0.000 0.884 137 G CA 0.023 44.738 45.100 -0.641 0.000 1.916 137 G HN 0.839 nan 8.290 nan 0.000 0.618 138 G N 1.261 109.080 108.800 -1.635 0.000 2.432 138 G HA2 -0.145 3.813 3.960 -0.004 0.000 0.219 138 G HA3 -0.145 3.813 3.960 -0.004 0.000 0.219 138 G C 1.646 176.079 174.900 -0.778 0.000 1.135 138 G CA 0.113 44.128 45.100 -1.809 0.000 0.767 138 G HN 0.446 nan 8.290 nan 0.000 0.550 139 R N 0.529 120.727 120.500 -0.503 0.000 2.393 139 R HA 0.127 4.464 4.340 -0.004 0.000 0.244 139 R C -0.332 175.811 176.300 -0.261 0.000 0.920 139 R CA -0.029 55.910 56.100 -0.268 0.000 1.076 139 R CB 0.411 30.657 30.300 -0.090 0.000 1.119 139 R HN 0.275 nan 8.270 nan 0.000 0.524 140 E N 1.568 121.575 120.200 -0.322 0.000 2.003 140 E HA 0.394 4.742 4.350 -0.004 0.000 0.279 140 E C 0.666 176.880 176.600 -0.643 0.000 1.132 140 E CA -0.036 56.207 56.400 -0.262 0.000 0.888 140 E CB 0.902 30.544 29.700 -0.097 0.000 1.056 140 E HN 0.361 nan 8.360 nan 0.000 0.399 141 G N 1.229 109.557 108.800 -0.786 0.000 2.452 141 G HA2 0.384 4.342 3.960 -0.004 0.000 0.224 141 G HA3 0.384 4.342 3.960 -0.004 0.000 0.224 141 G C -1.048 173.506 174.900 -0.576 0.000 1.208 141 G CA -0.006 44.375 45.100 -1.198 0.000 0.946 141 G HN 0.676 nan 8.290 nan 0.000 0.481 142 S N -1.639 113.815 115.700 -0.410 0.000 2.587 142 S HA 0.658 5.125 4.470 -0.004 0.000 0.269 142 S C -0.280 174.145 174.600 -0.291 0.000 1.154 142 S CA -0.074 57.986 58.200 -0.233 0.000 0.824 142 S CB 2.145 65.287 63.200 -0.096 0.000 1.118 142 S HN 0.521 nan 8.310 nan 0.000 0.462 143 E N -0.514 119.435 120.200 -0.420 0.000 2.340 143 E HA 0.318 4.666 4.350 -0.004 0.000 0.198 143 E C -0.915 175.184 176.600 -0.835 0.000 0.961 143 E CA 0.768 56.743 56.400 -0.708 0.000 0.905 143 E CB 0.066 29.134 29.700 -1.054 0.000 0.884 143 E HN 0.628 nan 8.360 nan 0.000 0.491 144 Y N 0.439 120.732 120.300 -0.012 0.000 2.393 144 Y HA 0.294 4.842 4.550 -0.004 0.000 0.341 144 Y C 0.729 176.639 175.900 0.016 0.000 0.988 144 Y CA -1.309 56.793 58.100 0.003 0.000 1.078 144 Y CB 1.244 39.708 38.460 0.006 0.000 1.203 144 Y HN -0.198 nan 8.280 nan 0.000 0.453 145 D N 2.026 122.517 120.400 0.152 0.000 2.264 145 D HA -0.057 4.581 4.640 -0.004 0.000 0.208 145 D C 1.781 178.151 176.300 0.117 0.000 0.966 145 D CA 1.253 55.318 54.000 0.108 0.000 0.864 145 D CB -0.040 40.809 40.800 0.083 0.000 0.933 145 D HN 0.909 nan 8.370 nan 0.000 0.499 146 G N -0.231 108.646 108.800 0.129 0.000 3.284 146 G HA2 0.014 3.971 3.960 -0.004 0.000 0.236 146 G HA3 0.014 3.971 3.960 -0.004 0.000 0.236 146 G C 1.370 176.334 174.900 0.106 0.000 1.158 146 G CA -0.197 44.962 45.100 0.098 0.000 0.774 146 G HN 0.061 nan 8.290 nan 0.000 0.545 147 S N 0.119 115.904 115.700 0.141 0.000 2.447 147 S HA 0.097 4.565 4.470 -0.004 0.000 0.233 147 S C 0.939 175.612 174.600 0.123 0.000 1.006 147 S CA 0.785 59.068 58.200 0.139 0.000 0.957 147 S CB 0.128 63.428 63.200 0.168 0.000 0.773 147 S HN 0.190 nan 8.310 nan 0.000 0.507 148 K N 1.237 121.715 120.400 0.130 0.000 2.477 148 K HA 0.284 4.602 4.320 -0.004 0.000 0.255 148 K C -1.458 175.193 176.600 0.086 0.000 0.952 148 K CA -0.684 55.681 56.287 0.131 0.000 0.826 148 K CB 1.329 33.968 32.500 0.232 0.000 1.331 148 K HN -0.087 nan 8.250 nan 0.000 0.437 149 D N 2.916 123.350 120.400 0.056 0.000 2.380 149 D HA 0.149 4.787 4.640 -0.004 0.000 0.230 149 D C 0.937 177.225 176.300 -0.020 0.000 1.154 149 D CA -0.216 53.797 54.000 0.022 0.000 0.859 149 D CB 0.708 41.518 40.800 0.016 0.000 1.045 149 D HN 0.407 nan 8.370 nan 0.000 0.495 150 L N 3.377 124.584 121.223 -0.027 0.000 2.083 150 L HA -0.148 4.190 4.340 -0.004 0.000 0.209 150 L C 2.478 179.263 176.870 -0.142 0.000 1.083 150 L CA 1.349 56.125 54.840 -0.106 0.000 0.752 150 L CB -0.327 41.710 42.059 -0.037 0.000 0.899 150 L HN 0.467 nan 8.230 nan 0.000 0.433 151 A N -0.018 122.759 122.820 -0.071 0.000 1.898 151 A HA -0.106 4.212 4.320 -0.004 0.000 0.216 151 A C 2.543 180.094 177.584 -0.055 0.000 1.181 151 A CA 1.558 53.563 52.037 -0.052 0.000 0.620 151 A CB -0.659 18.328 19.000 -0.022 0.000 0.819 151 A HN 0.376 nan 8.150 nan 0.000 0.442 152 A N -0.042 122.750 122.820 -0.046 0.000 1.902 152 A HA 0.167 4.485 4.320 -0.004 0.000 0.217 152 A C 2.494 180.049 177.584 -0.049 0.000 1.181 152 A CA 2.023 54.043 52.037 -0.029 0.000 0.623 152 A CB -1.015 17.981 19.000 -0.006 0.000 0.818 152 A HN 1.057 nan 8.150 nan 0.000 0.443 153 A N -0.224 122.524 122.820 -0.121 0.000 1.940 153 A HA -0.080 4.237 4.320 -0.004 0.000 0.219 153 A C 2.159 179.618 177.584 -0.208 0.000 1.176 153 A CA 1.599 53.512 52.037 -0.206 0.000 0.631 153 A CB -0.581 18.126 19.000 -0.488 0.000 0.814 153 A HN 0.489 nan 8.150 nan 0.000 0.446 154 L N -0.742 120.367 121.223 -0.190 0.000 2.109 154 L HA -0.134 4.203 4.340 -0.004 0.000 0.207 154 L C 2.013 178.947 176.870 0.107 0.000 1.086 154 L CA 1.144 55.970 54.840 -0.023 0.000 0.760 154 L CB -0.624 41.422 42.059 -0.022 0.000 0.910 154 L HN 0.287 nan 8.230 nan 0.000 0.437 155 D N 0.021 120.446 120.400 0.041 0.000 2.117 155 D HA -0.138 4.499 4.640 -0.004 0.000 0.197 155 D C 2.361 178.692 176.300 0.052 0.000 0.987 155 D CA 0.942 54.968 54.000 0.043 0.000 0.829 155 D CB -0.116 40.691 40.800 0.012 0.000 0.961 155 D HN 0.176 nan 8.370 nan 0.000 0.460 156 R N 0.094 120.620 120.500 0.044 0.000 2.092 156 R HA -0.038 4.300 4.340 -0.004 0.000 0.231 156 R C 2.229 178.585 176.300 0.094 0.000 1.119 156 R CA 0.472 56.602 56.100 0.050 0.000 0.970 156 R CB -0.762 29.576 30.300 0.063 0.000 0.864 156 R HN 0.254 nan 8.270 nan 0.000 0.440 157 M N 0.906 120.597 119.600 0.152 0.000 2.086 157 M HA -0.139 4.338 4.480 -0.004 0.000 0.261 157 M C 2.368 178.902 176.300 0.390 0.000 1.067 157 M CA 1.683 57.142 55.300 0.265 0.000 1.116 157 M CB -0.227 32.414 32.600 0.069 0.000 1.348 157 M HN -0.025 nan 8.290 nan 0.000 0.407 158 R N -0.199 120.553 120.500 0.421 0.000 2.091 158 R HA -0.219 4.119 4.340 -0.004 0.000 0.238 158 R C 2.223 178.559 176.300 0.061 0.000 1.136 158 R CA 2.148 58.381 56.100 0.222 0.000 0.959 158 R CB -0.518 29.802 30.300 0.033 0.000 0.856 158 R HN 0.649 nan 8.270 nan 0.000 0.437 159 E N -0.818 119.386 120.200 0.007 0.000 2.077 159 E HA -0.144 4.203 4.350 -0.004 0.000 0.193 159 E C 1.796 178.285 176.600 -0.186 0.000 0.989 159 E CA 1.363 57.721 56.400 -0.070 0.000 0.800 159 E CB -0.287 29.373 29.700 -0.066 0.000 0.746 159 E HN 0.550 nan 8.360 nan 0.000 0.452 160 G N 0.762 109.327 108.800 -0.392 0.000 2.433 160 G HA2 -0.239 3.718 3.960 -0.004 0.000 0.216 160 G HA3 -0.239 3.718 3.960 -0.004 0.000 0.216 160 G C 1.679 176.298 174.900 -0.468 0.000 1.186 160 G CA 1.073 45.593 45.100 -0.967 0.000 0.779 160 G HN 0.237 nan 8.290 nan 0.000 0.543 161 V N 1.232 121.125 119.914 -0.035 0.000 2.332 161 V HA -0.170 3.947 4.120 -0.004 0.000 0.248 161 V C 2.519 178.694 176.094 0.135 0.000 1.055 161 V CA 2.239 64.676 62.300 0.228 0.000 1.038 161 V CB -0.407 31.654 31.823 0.396 0.000 0.651 161 V HN 0.250 nan 8.190 nan 0.000 0.450 162 D N -0.537 119.915 120.400 0.087 0.000 2.183 162 D HA -0.090 4.548 4.640 -0.004 0.000 0.203 162 D C 2.302 178.676 176.300 0.123 0.000 0.969 162 D CA 1.406 55.498 54.000 0.154 0.000 0.842 162 D CB -0.062 40.799 40.800 0.102 0.000 0.957 162 D HN 0.408 nan 8.370 nan 0.000 0.484 163 T N 0.223 114.784 114.554 0.012 0.000 2.737 163 T HA -0.089 4.259 4.350 -0.004 0.000 0.265 163 T C 1.983 176.684 174.700 0.000 0.000 1.038 163 T CA 1.464 63.552 62.100 -0.020 0.000 1.144 163 T CB -0.257 68.553 68.868 -0.095 0.000 0.866 163 T HN 0.158 nan 8.240 nan 0.000 0.434 164 A N 1.450 124.274 122.820 0.007 0.000 1.940 164 A HA 0.100 4.417 4.320 -0.004 0.000 0.219 164 A C 2.608 180.235 177.584 0.071 0.000 1.176 164 A CA 1.938 54.008 52.037 0.055 0.000 0.631 164 A CB -1.078 17.986 19.000 0.106 0.000 0.814 164 A HN 0.510 nan 8.150 nan 0.000 0.446 165 A N -0.532 122.320 122.820 0.055 0.000 1.873 165 A HA 0.144 4.461 4.320 -0.004 0.000 0.215 165 A C 2.438 179.913 177.584 -0.182 0.000 1.186 165 A CA 1.892 53.930 52.037 0.002 0.000 0.616 165 A CB -1.409 17.643 19.000 0.088 0.000 0.823 165 A HN 0.745 nan 8.150 nan 0.000 0.442 166 G N -1.856 106.760 108.800 -0.307 0.000 2.422 166 G HA2 -0.257 3.701 3.960 -0.004 0.000 0.218 166 G HA3 -0.257 3.701 3.960 -0.004 0.000 0.218 166 G C 1.540 176.336 174.900 -0.175 0.000 1.146 166 G CA 1.274 46.109 45.100 -0.441 0.000 0.769 166 G HN 0.584 nan 8.290 nan 0.000 0.547 167 Y N 1.232 121.426 120.300 -0.176 0.000 2.145 167 Y HA -0.062 4.486 4.550 -0.004 0.000 0.286 167 Y C 2.578 178.380 175.900 -0.164 0.000 1.145 167 Y CA 1.255 59.265 58.100 -0.150 0.000 1.148 167 Y CB -0.261 38.129 38.460 -0.117 0.000 0.981 167 Y HN 0.174 nan 8.280 nan 0.000 0.507 168 I N 0.364 120.828 120.570 -0.176 0.000 2.118 168 I HA -0.413 3.754 4.170 -0.004 0.000 0.241 168 I C 2.515 178.466 176.117 -0.276 0.000 1.070 168 I CA 1.949 63.138 61.300 -0.186 0.000 1.327 168 I CB -0.466 37.529 38.000 -0.010 0.000 1.034 168 I HN 0.211 nan 8.210 nan 0.000 0.405 169 K N 0.364 120.632 120.400 -0.221 0.000 2.020 169 K HA -0.238 4.079 4.320 -0.004 0.000 0.212 169 K C 1.827 178.278 176.600 -0.247 0.000 1.050 169 K CA 1.972 58.137 56.287 -0.204 0.000 0.929 169 K CB -0.267 32.106 32.500 -0.211 0.000 0.714 169 K HN 0.266 nan 8.250 nan 0.000 0.443 170 D N 0.512 120.742 120.400 -0.284 0.000 2.149 170 D HA -0.136 4.501 4.640 -0.004 0.000 0.198 170 D C 1.515 177.586 176.300 -0.381 0.000 0.990 170 D CA 1.207 55.040 54.000 -0.278 0.000 0.839 170 D CB 0.093 40.763 40.800 -0.216 0.000 0.948 170 D HN 0.068 nan 8.370 nan 0.000 0.460 171 K N -0.525 119.504 120.400 -0.618 0.000 2.404 171 K HA 0.173 4.490 4.320 -0.004 0.000 0.194 171 K C 1.075 177.271 176.600 -0.673 0.000 1.023 171 K CA 0.477 56.285 56.287 -0.799 0.000 1.094 171 K CB 0.616 32.163 32.500 -1.588 0.000 0.841 171 K HN 0.141 nan 8.250 nan 0.000 0.523 172 G N 2.198 110.734 108.800 -0.440 0.000 2.273 172 G HA2 -0.280 3.678 3.960 -0.004 0.000 0.280 172 G HA3 -0.280 3.678 3.960 -0.004 0.000 0.280 172 G C -0.291 174.535 174.900 -0.124 0.000 1.047 172 G CA 0.118 45.080 45.100 -0.230 0.000 0.869 172 G HN 0.145 nan 8.290 nan 0.000 0.502 173 Y N -0.455 119.764 120.300 -0.134 0.000 2.379 173 Y HA 0.318 4.866 4.550 -0.004 0.000 0.337 173 Y C 1.076 176.937 175.900 -0.066 0.000 1.238 173 Y CA -1.103 56.939 58.100 -0.097 0.000 1.405 173 Y CB 0.622 39.011 38.460 -0.118 0.000 1.310 173 Y HN 0.267 nan 8.280 nan 0.000 0.569 174 N N 2.526 121.306 118.700 0.133 0.000 3.322 174 N HA 0.300 5.038 4.740 -0.004 0.000 0.290 174 N C -1.743 173.795 175.510 0.045 0.000 1.297 174 N CA 0.102 53.185 53.050 0.054 0.000 1.167 174 N CB -0.573 37.934 38.487 0.034 0.000 1.434 174 N HN 0.553 nan 8.380 nan 0.000 0.526 175 L N 0.872 122.133 121.223 0.064 0.000 2.388 175 L HA 0.592 4.929 4.340 -0.004 0.000 0.264 175 L C -0.103 176.826 176.870 0.098 0.000 0.998 175 L CA -0.978 53.909 54.840 0.078 0.000 0.817 175 L CB 2.400 44.514 42.059 0.091 0.000 1.338 175 L HN 0.209 nan 8.230 nan 0.000 0.414 176 R N 1.901 122.486 120.500 0.141 0.000 2.750 176 R HA 0.660 4.997 4.340 -0.004 0.000 0.281 176 R C -1.141 175.356 176.300 0.329 0.000 0.972 176 R CA -0.816 55.428 56.100 0.241 0.000 0.912 176 R CB 2.660 33.090 30.300 0.216 0.000 1.187 176 R HN 0.453 nan 8.270 nan 0.000 0.464 177 I N 1.553 122.335 120.570 0.352 0.000 2.396 177 I HA 0.397 4.565 4.170 -0.004 0.000 0.292 177 I C -0.028 176.247 176.117 0.263 0.000 0.999 177 I CA -0.371 61.125 61.300 0.327 0.000 1.310 177 I CB 1.777 39.958 38.000 0.301 0.000 1.404 177 I HN 0.584 nan 8.210 nan 0.000 0.496 178 A N 7.674 130.610 122.820 0.193 0.000 2.340 178 A HA 0.670 4.987 4.320 -0.004 0.000 0.297 178 A C -0.648 176.984 177.584 0.081 0.000 1.195 178 A CA -0.549 51.550 52.037 0.104 0.000 0.769 178 A CB 0.559 19.642 19.000 0.139 0.000 1.163 178 A HN 0.648 nan 8.150 nan 0.000 0.472 179 L N 1.559 122.831 121.223 0.080 0.000 2.349 179 L HA 0.407 4.745 4.340 -0.004 0.000 0.275 179 L C 0.612 177.553 176.870 0.118 0.000 1.115 179 L CA -0.156 54.746 54.840 0.105 0.000 0.820 179 L CB 1.034 43.169 42.059 0.126 0.000 1.135 179 L HN 0.791 nan 8.230 nan 0.000 0.445 180 E N 4.490 124.789 120.200 0.164 0.000 2.102 180 E HA 0.354 4.702 4.350 -0.004 0.000 0.263 180 E C -2.446 174.350 176.600 0.327 0.000 0.894 180 E CA -1.966 54.578 56.400 0.240 0.000 0.746 180 E CB 1.478 31.335 29.700 0.263 0.000 1.129 180 E HN 0.296 nan 8.360 nan 0.000 0.416 181 P HA 0.198 nan 4.420 nan 0.000 0.274 181 P C -1.331 176.120 177.300 0.251 0.000 1.231 181 P CA -0.332 62.895 63.100 0.212 0.000 0.790 181 P CB 0.700 32.505 31.700 0.175 0.000 0.951 182 K N 2.239 122.692 120.400 0.087 0.000 2.579 182 K HA 0.228 4.546 4.320 -0.004 0.000 0.257 182 K C -2.444 174.101 176.600 -0.092 0.000 0.950 182 K CA -1.507 54.714 56.287 -0.111 0.000 0.862 182 K CB 1.909 34.294 32.500 -0.192 0.000 1.317 182 K HN 0.099 nan 8.250 nan 0.000 0.436 183 P HA -0.108 nan 4.420 nan 0.000 0.218 183 P C -0.552 176.679 177.300 -0.115 0.000 1.152 183 P CA 0.963 64.006 63.100 -0.095 0.000 0.826 183 P CB 0.049 31.714 31.700 -0.058 0.000 0.790 184 N N -1.569 117.066 118.700 -0.109 0.000 3.106 184 N HA 0.100 4.837 4.740 -0.004 0.000 0.253 184 N C -1.319 174.143 175.510 -0.079 0.000 1.506 184 N CA -0.578 52.408 53.050 -0.107 0.000 0.876 184 N CB 1.331 39.767 38.487 -0.085 0.000 1.452 184 N HN -0.138 nan 8.380 nan 0.000 0.542 185 E N 0.112 120.274 120.200 -0.064 0.000 6.822 185 E HA -0.092 4.255 4.350 -0.004 0.000 0.220 185 E C -2.098 174.521 176.600 0.030 0.000 1.203 185 E CA -0.072 56.318 56.400 -0.016 0.000 1.484 185 E CB 0.152 29.862 29.700 0.017 0.000 0.945 185 E HN 0.594 nan 8.360 nan 0.000 0.289 186 P HA -0.012 nan 4.420 nan 0.000 0.240 186 P C 0.155 177.401 177.300 -0.091 0.000 1.190 186 P CA 0.399 63.475 63.100 -0.039 0.000 0.781 186 P CB 0.315 32.006 31.700 -0.015 0.000 0.931 187 R N 0.016 120.426 120.500 -0.149 0.000 2.560 187 R HA 0.334 4.672 4.340 -0.004 0.000 0.270 187 R C 1.920 178.111 176.300 -0.180 0.000 1.074 187 R CA 0.105 56.090 56.100 -0.192 0.000 1.140 187 R CB -0.836 29.301 30.300 -0.272 0.000 1.073 187 R HN -0.001 nan 8.270 nan 0.000 0.527 188 G N 0.637 109.315 108.800 -0.204 0.000 2.422 188 G HA2 -0.138 3.819 3.960 -0.004 0.000 0.218 188 G HA3 -0.138 3.819 3.960 -0.004 0.000 0.218 188 G C -0.104 174.694 174.900 -0.170 0.000 1.146 188 G CA 0.719 45.712 45.100 -0.180 0.000 0.769 188 G HN 0.471 nan 8.290 nan 0.000 0.547 189 D N -0.320 119.954 120.400 -0.211 0.000 2.788 189 D HA 0.415 5.052 4.640 -0.004 0.000 0.247 189 D C -0.623 175.475 176.300 -0.335 0.000 1.236 189 D CA -0.320 53.552 54.000 -0.213 0.000 0.898 189 D CB 2.222 42.923 40.800 -0.165 0.000 1.401 189 D HN 0.037 nan 8.370 nan 0.000 0.549 190 I N 1.888 122.277 120.570 -0.302 0.000 2.437 190 I HA 0.287 4.455 4.170 -0.004 0.000 0.298 190 I C 0.193 176.132 176.117 -0.296 0.000 0.984 190 I CA -0.786 60.283 61.300 -0.384 0.000 1.214 190 I CB 0.867 38.697 38.000 -0.283 0.000 1.365 190 I HN 0.098 nan 8.210 nan 0.000 0.469 191 F N 5.128 124.980 119.950 -0.163 0.000 2.506 191 F HA 0.202 4.727 4.527 -0.004 0.000 0.351 191 F C 0.908 176.601 175.800 -0.180 0.000 1.136 191 F CA -0.647 57.256 58.000 -0.161 0.000 1.298 191 F CB -0.035 38.873 39.000 -0.155 0.000 1.145 191 F HN 0.281 nan 8.300 nan 0.000 0.593 192 L N 2.112 123.357 121.223 0.037 0.000 3.632 192 L HA -0.204 4.134 4.340 -0.004 0.000 0.510 192 L C -1.719 175.133 176.870 -0.030 0.000 1.299 192 L CA -0.430 54.418 54.840 0.012 0.000 0.829 192 L CB -1.286 40.743 42.059 -0.050 0.000 1.559 192 L HN 0.471 nan 8.230 nan 0.000 0.857 193 P HA -0.089 nan 4.420 nan 0.000 0.221 193 P C 0.852 178.128 177.300 -0.040 0.000 1.150 193 P CA 1.892 64.896 63.100 -0.160 0.000 0.800 193 P CB 0.196 31.726 31.700 -0.283 0.000 0.787 194 T N -5.238 109.364 114.554 0.080 0.000 2.831 194 T HA 0.370 4.718 4.350 -0.004 0.000 0.287 194 T C 1.113 175.952 174.700 0.231 0.000 1.070 194 T CA -0.657 61.560 62.100 0.195 0.000 1.010 194 T CB 1.130 70.148 68.868 0.249 0.000 1.264 194 T HN -0.281 nan 8.240 nan 0.000 0.532 195 V N 1.324 121.356 119.914 0.196 0.000 2.287 195 V HA -0.033 4.085 4.120 -0.004 0.000 0.248 195 V C 2.950 179.129 176.094 0.143 0.000 1.053 195 V CA 2.756 65.149 62.300 0.155 0.000 1.027 195 V CB -1.534 30.361 31.823 0.119 0.000 0.646 195 V HN 1.091 nan 8.190 nan 0.000 0.447 196 G N -0.958 107.920 108.800 0.129 0.000 2.491 196 G HA2 -0.324 3.633 3.960 -0.004 0.000 0.218 196 G HA3 -0.324 3.633 3.960 -0.004 0.000 0.218 196 G C 1.277 176.177 174.900 -0.000 0.000 1.180 196 G CA 1.488 46.611 45.100 0.038 0.000 0.774 196 G HN 0.643 nan 8.290 nan 0.000 0.562 197 H N 0.180 119.300 119.070 0.083 0.000 2.352 197 H HA 0.010 4.564 4.556 -0.004 0.000 0.299 197 H C 2.828 178.226 175.328 0.117 0.000 1.097 197 H CA 1.400 57.502 56.048 0.090 0.000 1.311 197 H CB -0.573 29.230 29.762 0.069 0.000 1.377 197 H HN 0.376 nan 8.280 nan 0.000 0.504 198 G N 0.209 109.145 108.800 0.226 0.000 2.402 198 G HA2 -0.178 3.780 3.960 -0.004 0.000 0.216 198 G HA3 -0.178 3.780 3.960 -0.004 0.000 0.216 198 G C 1.675 176.691 174.900 0.193 0.000 1.162 198 G CA 0.694 45.911 45.100 0.195 0.000 0.777 198 G HN 0.276 nan 8.290 nan 0.000 0.539 199 L N 0.632 121.933 121.223 0.131 0.000 2.017 199 L HA -0.070 4.267 4.340 -0.004 0.000 0.208 199 L C 3.426 180.350 176.870 0.090 0.000 1.073 199 L CA 1.110 56.005 54.840 0.091 0.000 0.745 199 L CB -0.388 41.716 42.059 0.075 0.000 0.894 199 L HN 0.310 nan 8.230 nan 0.000 0.432 200 A N -0.200 122.677 122.820 0.095 0.000 1.877 200 A HA -0.280 4.037 4.320 -0.004 0.000 0.216 200 A C 2.178 179.831 177.584 0.114 0.000 1.186 200 A CA 1.613 53.696 52.037 0.076 0.000 0.620 200 A CB -0.934 18.091 19.000 0.041 0.000 0.822 200 A HN 0.394 nan 8.150 nan 0.000 0.443 201 F N 0.940 120.907 119.950 0.028 0.000 2.091 201 F HA -0.228 4.297 4.527 -0.003 0.000 0.299 201 F C 1.956 177.769 175.800 0.023 0.000 1.103 201 F CA 1.938 59.958 58.000 0.033 0.000 1.228 201 F CB -0.337 38.698 39.000 0.059 0.000 0.984 201 F HN 0.202 nan 8.300 nan 0.000 0.477 202 I N 0.275 120.868 120.570 0.037 0.000 2.264 202 I HA -0.271 3.896 4.170 -0.004 0.000 0.248 202 I C 1.855 177.889 176.117 -0.138 0.000 1.111 202 I CA 1.268 62.520 61.300 -0.080 0.000 1.382 202 I CB -0.590 37.415 38.000 0.007 0.000 1.060 202 I HN 0.120 nan 8.210 nan 0.000 0.418 203 E N 0.575 120.719 120.200 -0.093 0.000 2.516 203 E HA -0.123 4.225 4.350 -0.004 0.000 0.199 203 E C 1.593 178.118 176.600 -0.126 0.000 1.069 203 E CA 0.590 56.938 56.400 -0.087 0.000 0.876 203 E CB -0.077 29.596 29.700 -0.044 0.000 0.843 203 E HN 0.558 nan 8.360 nan 0.000 0.530 204 Q N -0.413 119.265 119.800 -0.203 0.000 2.247 204 Q HA 0.220 4.557 4.340 -0.004 0.000 0.211 204 Q C 0.810 176.645 176.000 -0.275 0.000 0.861 204 Q CA -0.035 55.636 55.803 -0.220 0.000 0.949 204 Q CB 0.804 29.410 28.738 -0.221 0.000 1.115 204 Q HN 0.266 nan 8.270 nan 0.000 0.507 205 L N 0.768 121.812 121.223 -0.299 0.000 2.439 205 L HA 0.172 4.510 4.340 -0.004 0.000 0.259 205 L C 1.794 178.539 176.870 -0.208 0.000 1.129 205 L CA -0.154 54.529 54.840 -0.262 0.000 0.803 205 L CB 0.679 42.603 42.059 -0.225 0.000 1.161 205 L HN 0.093 nan 8.230 nan 0.000 0.462 206 E N 0.149 120.198 120.200 -0.251 0.000 2.102 206 E HA -0.092 4.256 4.350 -0.004 0.000 0.190 206 E C 0.557 176.865 176.600 -0.488 0.000 0.971 206 E CA 0.551 56.716 56.400 -0.390 0.000 0.821 206 E CB 0.326 29.729 29.700 -0.494 0.000 0.777 206 E HN 0.599 nan 8.360 nan 0.000 0.460 207 H N -0.275 118.775 119.070 -0.033 0.000 2.539 207 H HA 0.219 4.772 4.556 -0.004 0.000 0.293 207 H C 1.182 176.515 175.328 0.008 0.000 1.156 207 H CA 0.412 56.457 56.048 -0.006 0.000 1.012 207 H CB 0.611 30.378 29.762 0.009 0.000 1.600 207 H HN 0.291 nan 8.280 nan 0.000 0.538 208 G N 1.376 110.197 108.800 0.035 0.000 2.475 208 G HA2 -0.303 3.654 3.960 -0.004 0.000 0.220 208 G HA3 -0.303 3.654 3.960 -0.004 0.000 0.220 208 G C 1.537 176.480 174.900 0.071 0.000 1.125 208 G CA 0.932 46.044 45.100 0.020 0.000 0.755 208 G HN 0.529 nan 8.290 nan 0.000 0.565 209 D N 1.327 121.781 120.400 0.091 0.000 2.182 209 D HA -0.182 4.456 4.640 -0.004 0.000 0.201 209 D C 2.199 178.614 176.300 0.191 0.000 0.986 209 D CA 1.296 55.367 54.000 0.118 0.000 0.847 209 D CB -0.374 40.478 40.800 0.086 0.000 0.942 209 D HN 0.622 nan 8.370 nan 0.000 0.467 210 I N -1.831 118.861 120.570 0.204 0.000 3.927 210 I HA 0.278 4.445 4.170 -0.004 0.000 0.332 210 I C -0.656 175.681 176.117 0.367 0.000 1.485 210 I CA -0.652 60.812 61.300 0.274 0.000 1.131 210 I CB 0.764 38.864 38.000 0.168 0.000 1.092 210 I HN -0.307 nan 8.210 nan 0.000 0.410 211 V N 1.769 121.831 119.914 0.247 0.000 2.448 211 V HA 0.900 5.018 4.120 -0.004 0.000 0.295 211 V C 0.567 176.496 176.094 -0.275 0.000 1.025 211 V CA -0.151 62.202 62.300 0.089 0.000 0.859 211 V CB 0.905 32.784 31.823 0.094 0.000 0.988 211 V HN 0.447 nan 8.190 nan 0.000 0.431 212 G N 3.569 111.962 108.800 -0.677 0.000 2.947 212 G HA2 0.759 4.716 3.960 -0.004 0.000 0.293 212 G HA3 0.759 4.716 3.960 -0.004 0.000 0.293 212 G C -1.475 173.125 174.900 -0.500 0.000 1.243 212 G CA -0.719 43.684 45.100 -1.163 0.000 0.802 212 G HN 0.502 nan 8.290 nan 0.000 0.560 213 L N -0.378 120.642 121.223 -0.338 0.000 2.303 213 L HA 0.544 4.882 4.340 -0.004 0.000 0.266 213 L C -0.896 176.001 176.870 0.045 0.000 1.011 213 L CA -0.906 53.895 54.840 -0.064 0.000 0.818 213 L CB 2.305 44.359 42.059 -0.008 0.000 1.326 213 L HN 0.585 nan 8.230 nan 0.000 0.435 214 N N 1.208 119.963 118.700 0.091 0.000 2.791 214 N HA 0.336 5.073 4.740 -0.004 0.000 0.265 214 N C -2.740 172.853 175.510 0.138 0.000 1.580 214 N CA -1.382 51.748 53.050 0.133 0.000 0.809 214 N CB 1.029 39.584 38.487 0.114 0.000 1.178 214 N HN 0.134 nan 8.380 nan 0.000 0.499 215 P HA 0.109 nan 4.420 nan 0.000 0.272 215 P C -0.956 176.483 177.300 0.231 0.000 1.223 215 P CA 0.082 63.317 63.100 0.224 0.000 0.784 215 P CB 0.709 32.534 31.700 0.209 0.000 0.923 216 E N 0.675 120.963 120.200 0.147 0.000 2.246 216 E HA 0.217 4.564 4.350 -0.004 0.000 0.266 216 E C 0.318 176.661 176.600 -0.428 0.000 0.880 216 E CA -0.485 55.805 56.400 -0.184 0.000 0.762 216 E CB 0.887 30.243 29.700 -0.573 0.000 1.180 216 E HN 0.266 nan 8.360 nan 0.000 0.416 217 T N 2.910 116.897 114.554 -0.946 0.000 2.564 217 T HA -0.258 4.089 4.350 -0.004 0.000 0.264 217 T C 1.624 175.976 174.700 -0.580 0.000 1.100 217 T CA 1.891 63.166 62.100 -1.375 0.000 1.171 217 T CB -0.640 67.764 68.868 -0.773 0.000 0.863 217 T HN 0.749 nan 8.240 nan 0.000 0.430 218 G N 0.615 109.213 108.800 -0.337 0.000 2.442 218 G HA2 -0.274 3.684 3.960 -0.004 0.000 0.219 218 G HA3 -0.274 3.684 3.960 -0.004 0.000 0.219 218 G C 1.229 176.126 174.900 -0.004 0.000 1.141 218 G CA 1.151 46.157 45.100 -0.156 0.000 0.763 218 G HN 0.696 nan 8.290 nan 0.000 0.554 219 H N 0.292 119.293 119.070 -0.114 0.000 2.293 219 H HA -0.052 4.502 4.556 -0.004 0.000 0.300 219 H C 2.613 177.946 175.328 0.008 0.000 1.082 219 H CA 1.032 57.056 56.048 -0.041 0.000 1.308 219 H CB 0.222 29.978 29.762 -0.009 0.000 1.375 219 H HN 0.289 nan 8.280 nan 0.000 0.495 220 E N 1.112 121.424 120.200 0.188 0.000 2.150 220 E HA -0.152 4.196 4.350 -0.004 0.000 0.193 220 E C 2.064 178.728 176.600 0.108 0.000 0.985 220 E CA 0.735 57.244 56.400 0.183 0.000 0.814 220 E CB -0.201 29.681 29.700 0.304 0.000 0.752 220 E HN 0.655 nan 8.360 nan 0.000 0.466 221 Q N 0.004 119.836 119.800 0.053 0.000 2.224 221 Q HA 0.015 4.353 4.340 -0.004 0.000 0.203 221 Q C 2.073 178.073 176.000 0.000 0.000 0.970 221 Q CA 0.811 56.622 55.803 0.014 0.000 0.865 221 Q CB -0.187 28.536 28.738 -0.025 0.000 0.922 221 Q HN 0.279 nan 8.270 nan 0.000 0.445 222 M N -0.372 119.231 119.600 0.004 0.000 2.460 222 M HA -0.071 4.406 4.480 -0.004 0.000 0.263 222 M C 1.635 177.935 176.300 -0.001 0.000 1.071 222 M CA 0.924 56.218 55.300 -0.010 0.000 1.096 222 M CB 0.164 32.757 32.600 -0.013 0.000 1.408 222 M HN 0.160 nan 8.290 nan 0.000 0.463 223 A N -0.610 122.220 122.820 0.016 0.000 2.348 223 A HA 0.475 4.792 4.320 -0.004 0.000 0.224 223 A C 1.505 179.100 177.584 0.018 0.000 1.227 223 A CA 0.469 52.517 52.037 0.018 0.000 0.885 223 A CB -0.404 18.616 19.000 0.033 0.000 0.933 223 A HN 0.558 nan 8.150 nan 0.000 0.506 224 G N -0.364 108.444 108.800 0.013 0.000 2.179 224 G HA2 -0.231 3.727 3.960 -0.004 0.000 0.257 224 G HA3 -0.231 3.727 3.960 -0.004 0.000 0.257 224 G C 0.131 175.034 174.900 0.005 0.000 1.010 224 G CA 0.593 45.694 45.100 0.003 0.000 0.736 224 G HN 0.454 nan 8.290 nan 0.000 0.513 225 L N -0.346 120.895 121.223 0.029 0.000 2.439 225 L HA 0.372 4.710 4.340 -0.004 0.000 0.259 225 L C 0.868 177.753 176.870 0.024 0.000 1.129 225 L CA -0.976 53.882 54.840 0.030 0.000 0.803 225 L CB 0.618 42.721 42.059 0.073 0.000 1.161 225 L HN 0.168 nan 8.230 nan 0.000 0.462 226 N N 0.630 119.309 118.700 -0.036 0.000 2.420 226 N HA 0.003 4.740 4.740 -0.004 0.000 0.249 226 N C 0.506 176.065 175.510 0.081 0.000 1.033 226 N CA -0.048 52.953 53.050 -0.082 0.000 0.944 226 N CB 0.765 38.976 38.487 -0.461 0.000 1.113 226 N HN 0.497 nan 8.380 nan 0.000 0.502 227 F N 3.755 123.710 119.950 0.009 0.000 2.095 227 F HA -0.167 4.358 4.527 -0.004 0.000 0.298 227 F C 2.015 177.867 175.800 0.087 0.000 1.104 227 F CA 1.594 59.627 58.000 0.055 0.000 1.232 227 F CB -0.371 38.667 39.000 0.064 0.000 0.987 227 F HN 0.446 nan 8.300 nan 0.000 0.475 228 T N -0.854 113.743 114.554 0.071 0.000 2.746 228 T HA -0.220 4.127 4.350 -0.004 0.000 0.267 228 T C 1.801 176.545 174.700 0.072 0.000 1.039 228 T CA 1.828 63.944 62.100 0.026 0.000 1.142 228 T CB -0.736 68.221 68.868 0.148 0.000 0.866 228 T HN 0.500 nan 8.240 nan 0.000 0.444 229 H N 0.264 119.298 119.070 -0.059 0.000 2.319 229 H HA -0.056 4.498 4.556 -0.004 0.000 0.299 229 H C 2.732 178.020 175.328 -0.066 0.000 1.092 229 H CA 0.870 56.883 56.048 -0.058 0.000 1.302 229 H CB -0.337 29.392 29.762 -0.056 0.000 1.373 229 H HN 0.441 nan 8.280 nan 0.000 0.497 230 G N 1.495 110.327 108.800 0.053 0.000 2.402 230 G HA2 -0.204 3.753 3.960 -0.004 0.000 0.216 230 G HA3 -0.204 3.753 3.960 -0.004 0.000 0.216 230 G C 1.810 176.656 174.900 -0.089 0.000 1.162 230 G CA 1.015 46.110 45.100 -0.009 0.000 0.777 230 G HN 0.527 nan 8.290 nan 0.000 0.539 231 I N -1.099 119.310 120.570 -0.267 0.000 2.439 231 I HA 0.176 4.343 4.170 -0.004 0.000 0.251 231 I C 2.783 178.876 176.117 -0.039 0.000 1.139 231 I CA 1.181 62.330 61.300 -0.251 0.000 1.438 231 I CB -0.364 37.328 38.000 -0.513 0.000 1.085 231 I HN 0.127 nan 8.210 nan 0.000 0.427 232 A N 1.205 124.041 122.820 0.027 0.000 1.883 232 A HA -0.307 4.011 4.320 -0.004 0.000 0.217 232 A C 2.487 180.198 177.584 0.212 0.000 1.186 232 A CA 2.296 54.466 52.037 0.221 0.000 0.624 232 A CB -0.936 18.176 19.000 0.186 0.000 0.822 232 A HN 0.680 nan 8.150 nan 0.000 0.444 233 Q N -0.830 119.033 119.800 0.105 0.000 2.119 233 Q HA -0.078 4.259 4.340 -0.004 0.000 0.201 233 Q C 2.180 178.321 176.000 0.235 0.000 0.972 233 Q CA 1.401 57.295 55.803 0.153 0.000 0.847 233 Q CB -0.319 28.454 28.738 0.060 0.000 0.903 233 Q HN 0.627 nan 8.270 nan 0.000 0.433 234 A N 0.930 123.834 122.820 0.141 0.000 1.873 234 A HA -0.167 4.151 4.320 -0.004 0.000 0.215 234 A C 2.041 179.725 177.584 0.167 0.000 1.186 234 A CA 1.013 53.120 52.037 0.118 0.000 0.616 234 A CB -0.844 18.186 19.000 0.050 0.000 0.823 234 A HN 0.501 nan 8.150 nan 0.000 0.442 235 L N -1.954 119.390 121.223 0.203 0.000 2.012 235 L HA -0.224 4.113 4.340 -0.004 0.000 0.210 235 L C 2.510 179.556 176.870 0.293 0.000 1.073 235 L CA 2.260 57.263 54.840 0.271 0.000 0.748 235 L CB -0.444 41.814 42.059 0.331 0.000 0.891 235 L HN 0.790 nan 8.230 nan 0.000 0.431 236 W N 0.676 122.034 121.300 0.096 0.000 2.321 236 W HA -0.285 4.373 4.660 -0.003 0.000 0.306 236 W C 2.270 178.797 176.519 0.015 0.000 1.217 236 W CA 2.134 59.477 57.345 -0.004 0.000 1.257 236 W CB -0.247 29.160 29.460 -0.087 0.000 1.145 236 W HN 0.177 nan 8.180 nan 0.000 0.509 237 A N -0.295 122.553 122.820 0.047 0.000 2.206 237 A HA -0.026 4.292 4.320 -0.004 0.000 0.211 237 A C 1.054 178.606 177.584 -0.053 0.000 1.158 237 A CA 1.209 53.172 52.037 -0.124 0.000 0.761 237 A CB -0.671 18.345 19.000 0.026 0.000 0.801 237 A HN 0.464 nan 8.150 nan 0.000 0.473 238 E N -1.920 118.304 120.200 0.041 0.000 2.596 238 E HA -0.173 4.175 4.350 -0.004 0.000 0.272 238 E C -0.121 176.613 176.600 0.222 0.000 1.039 238 E CA 0.605 57.075 56.400 0.116 0.000 0.804 238 E CB -0.636 29.093 29.700 0.048 0.000 1.373 238 E HN 0.387 nan 8.360 nan 0.000 0.404 239 K N -0.143 120.364 120.400 0.179 0.000 2.438 239 K HA 0.164 4.481 4.320 -0.004 0.000 0.206 239 K C 0.139 176.797 176.600 0.095 0.000 1.081 239 K CA -0.277 56.055 56.287 0.074 0.000 1.053 239 K CB 0.400 32.871 32.500 -0.049 0.000 0.908 239 K HN 0.174 nan 8.250 nan 0.000 0.556 240 L N 2.357 123.735 121.223 0.259 0.000 2.404 240 L HA 0.175 4.512 4.340 -0.004 0.000 0.277 240 L C 0.243 177.426 176.870 0.522 0.000 1.184 240 L CA 0.216 55.203 54.840 0.246 0.000 1.013 240 L CB -0.418 41.723 42.059 0.137 0.000 1.318 240 L HN -0.096 nan 8.230 nan 0.000 0.435 241 F N 2.449 122.515 119.950 0.194 0.000 2.569 241 F HA 0.201 4.725 4.527 -0.005 0.000 0.295 241 F C 1.244 177.267 175.800 0.370 0.000 1.115 241 F CA 0.084 58.237 58.000 0.255 0.000 1.450 241 F CB -0.530 38.578 39.000 0.180 0.000 1.107 241 F HN 0.552 nan 8.300 nan 0.000 0.563 242 H N -1.667 117.590 119.070 0.312 0.000 2.918 242 H HA 0.514 5.068 4.556 -0.004 0.000 0.303 242 H C -1.510 173.803 175.328 -0.024 0.000 1.380 242 H CA -0.817 55.348 56.048 0.195 0.000 1.134 242 H CB 1.902 31.744 29.762 0.134 0.000 1.842 242 H HN -0.044 nan 8.280 nan 0.000 0.533 243 I N 1.539 122.016 120.570 -0.155 0.000 2.841 243 I HA 0.203 4.370 4.170 -0.004 0.000 0.298 243 I C -1.587 174.516 176.117 -0.024 0.000 1.304 243 I CA -0.580 60.657 61.300 -0.105 0.000 1.019 243 I CB 2.242 40.063 38.000 -0.297 0.000 1.282 243 I HN 0.433 nan 8.210 nan 0.000 0.432 244 D N 7.230 127.653 120.400 0.039 0.000 2.408 244 D HA 0.540 5.177 4.640 -0.004 0.000 0.243 244 D C -0.996 175.232 176.300 -0.120 0.000 1.075 244 D CA 0.077 54.084 54.000 0.012 0.000 0.832 244 D CB 2.038 42.862 40.800 0.040 0.000 1.162 244 D HN 0.296 nan 8.370 nan 0.000 0.515 245 L N 3.307 124.403 121.223 -0.212 0.000 2.307 245 L HA 0.565 4.902 4.340 -0.004 0.000 0.284 245 L C 0.275 177.165 176.870 0.033 0.000 1.023 245 L CA -0.675 54.039 54.840 -0.209 0.000 0.810 245 L CB 0.986 42.691 42.059 -0.590 0.000 1.231 245 L HN 0.418 nan 8.230 nan 0.000 0.423 246 N N 1.387 120.176 118.700 0.149 0.000 3.427 246 N HA 0.569 5.306 4.740 -0.004 0.000 0.313 246 N C -1.049 174.525 175.510 0.107 0.000 1.491 246 N CA -0.531 52.602 53.050 0.139 0.000 0.870 246 N CB 0.992 39.494 38.487 0.025 0.000 1.763 246 N HN 0.528 nan 8.380 nan 0.000 0.502 247 G N -1.424 107.379 108.800 0.006 0.000 2.571 247 G HA2 0.573 4.530 3.960 -0.004 0.000 0.304 247 G HA3 0.573 4.530 3.960 -0.004 0.000 0.304 247 G C -1.775 173.080 174.900 -0.074 0.000 1.314 247 G CA -0.321 44.754 45.100 -0.043 0.000 0.975 247 G HN 0.648 nan 8.290 nan 0.000 0.485 248 Q N 0.012 119.758 119.800 -0.089 0.000 2.315 248 Q HA 0.508 4.846 4.340 -0.004 0.000 0.273 248 Q C -0.801 175.142 176.000 -0.095 0.000 1.053 248 Q CA -0.592 55.143 55.803 -0.114 0.000 0.817 248 Q CB 1.661 30.326 28.738 -0.121 0.000 1.326 248 Q HN 0.502 nan 8.270 nan 0.000 0.423 249 R N 2.609 123.047 120.500 -0.103 0.000 2.575 249 R HA 0.668 5.006 4.340 -0.004 0.000 0.281 249 R C -0.296 175.958 176.300 -0.077 0.000 1.272 249 R CA 0.099 56.155 56.100 -0.074 0.000 1.417 249 R CB 0.709 30.976 30.300 -0.054 0.000 1.121 249 R HN 0.954 nan 8.270 nan 0.000 0.583 250 G N 1.713 110.472 108.800 -0.069 0.000 2.655 250 G HA2 -0.219 3.738 3.960 -0.004 0.000 0.680 250 G HA3 -0.219 3.738 3.960 -0.004 0.000 0.680 250 G C -0.378 174.481 174.900 -0.069 0.000 1.302 250 G CA -1.099 43.967 45.100 -0.057 0.000 0.872 250 G HN 0.418 nan 8.290 nan 0.000 0.540 251 I N 2.139 122.682 120.570 -0.044 0.000 2.329 251 I HA 0.414 4.581 4.170 -0.004 0.000 0.295 251 I C 0.858 176.957 176.117 -0.031 0.000 1.109 251 I CA 0.399 61.678 61.300 -0.035 0.000 1.297 251 I CB -0.026 37.965 38.000 -0.017 0.000 1.433 251 I HN 0.804 nan 8.210 nan 0.000 0.509 252 K N 5.086 125.453 120.400 -0.056 0.000 2.597 252 K HA 0.295 4.612 4.320 -0.004 0.000 0.278 252 K C -0.811 175.751 176.600 -0.062 0.000 0.984 252 K CA -1.062 55.212 56.287 -0.021 0.000 0.775 252 K CB 0.519 32.997 32.500 -0.036 0.000 1.465 252 K HN 0.190 nan 8.250 nan 0.000 0.351 253 Y N 0.685 120.991 120.300 0.010 0.000 2.652 253 Y HA 0.125 4.672 4.550 -0.004 0.000 0.344 253 Y C 0.076 175.973 175.900 -0.004 0.000 1.254 253 Y CA -0.343 57.763 58.100 0.009 0.000 1.480 253 Y CB 0.013 38.493 38.460 0.034 0.000 1.345 253 Y HN 0.634 nan 8.280 nan 0.000 0.617 254 D N 2.513 122.891 120.400 -0.036 0.000 2.389 254 D HA -0.003 4.635 4.640 -0.004 0.000 0.263 254 D C 0.387 176.580 176.300 -0.179 0.000 1.255 254 D CA 0.347 54.284 54.000 -0.105 0.000 0.914 254 D CB 0.835 41.628 40.800 -0.012 0.000 1.116 254 D HN 0.732 nan 8.370 nan 0.000 0.502 255 Q N 2.162 121.761 119.800 -0.334 0.000 2.163 255 Q HA -0.038 4.300 4.340 -0.004 0.000 0.198 255 Q C -0.056 175.861 176.000 -0.138 0.000 0.954 255 Q CA 0.512 56.165 55.803 -0.251 0.000 0.851 255 Q CB 0.246 28.813 28.738 -0.285 0.000 0.928 255 Q HN 0.565 nan 8.270 nan 0.000 0.459 256 D N 0.550 120.869 120.400 -0.136 0.000 2.699 256 D HA -0.155 4.482 4.640 -0.004 0.000 0.239 256 D C -0.668 175.611 176.300 -0.035 0.000 1.136 256 D CA 0.664 54.598 54.000 -0.111 0.000 0.668 256 D CB -1.438 39.242 40.800 -0.200 0.000 1.060 256 D HN 0.232 nan 8.370 nan 0.000 0.429 257 L N -0.942 120.273 121.223 -0.014 0.000 2.479 257 L HA 0.307 4.644 4.340 -0.004 0.000 0.248 257 L C 1.459 178.337 176.870 0.013 0.000 1.205 257 L CA -0.872 53.981 54.840 0.022 0.000 0.817 257 L CB 0.285 42.352 42.059 0.014 0.000 1.162 257 L HN -0.190 nan 8.230 nan 0.000 0.486 258 V N 0.407 120.223 119.914 -0.163 0.000 2.963 258 V HA -0.107 4.010 4.120 -0.004 0.000 0.306 258 V C 0.202 176.150 176.094 -0.244 0.000 1.077 258 V CA -0.118 61.935 62.300 -0.410 0.000 1.124 258 V CB 0.553 31.838 31.823 -0.897 0.000 0.987 258 V HN 0.373 nan 8.190 nan 0.000 0.487 259 F N 3.210 122.962 119.950 -0.329 0.000 2.602 259 F HA 0.455 4.979 4.527 -0.004 0.000 0.385 259 F C 1.210 176.960 175.800 -0.084 0.000 1.063 259 F CA 0.973 58.898 58.000 -0.125 0.000 1.233 259 F CB 0.079 39.092 39.000 0.022 0.000 1.067 259 F HN 0.764 nan 8.300 nan 0.000 0.564 260 G N 4.409 112.853 108.800 -0.594 0.000 2.213 260 G HA2 -0.308 3.650 3.960 -0.004 0.000 0.236 260 G HA3 -0.308 3.650 3.960 -0.004 0.000 0.236 260 G C 0.869 175.736 174.900 -0.054 0.000 0.991 260 G CA 0.259 45.119 45.100 -0.399 0.000 0.629 260 G HN 0.817 nan 8.290 nan 0.000 0.517 261 H N 0.764 119.725 119.070 -0.181 0.000 2.526 261 H HA 0.392 4.946 4.556 -0.004 0.000 0.274 261 H C 1.864 177.131 175.328 -0.102 0.000 0.999 261 H CA 0.035 56.014 56.048 -0.116 0.000 1.157 261 H CB 0.664 30.379 29.762 -0.078 0.000 1.407 261 H HN 0.501 nan 8.280 nan 0.000 0.568 262 G N 0.244 109.037 108.800 -0.013 0.000 3.271 262 G HA2 -0.067 3.890 3.960 -0.004 0.000 0.174 262 G HA3 -0.067 3.890 3.960 -0.004 0.000 0.174 262 G C -0.452 174.409 174.900 -0.066 0.000 1.385 262 G CA -0.338 44.733 45.100 -0.048 0.000 0.979 262 G HN 0.134 nan 8.290 nan 0.000 0.610 263 D N 0.767 121.127 120.400 -0.066 0.000 2.383 263 D HA 0.099 4.737 4.640 -0.004 0.000 0.245 263 D C 1.416 177.677 176.300 -0.064 0.000 1.263 263 D CA -0.483 53.487 54.000 -0.049 0.000 0.936 263 D CB 1.015 41.799 40.800 -0.025 0.000 1.053 263 D HN 0.059 nan 8.370 nan 0.000 0.507 264 L N 4.084 125.263 121.223 -0.074 0.000 1.994 264 L HA -0.139 4.198 4.340 -0.004 0.000 0.208 264 L C 2.054 178.899 176.870 -0.040 0.000 1.071 264 L CA 1.877 56.660 54.840 -0.095 0.000 0.745 264 L CB -0.933 41.063 42.059 -0.106 0.000 0.892 264 L HN 0.373 nan 8.230 nan 0.000 0.431 265 T N -1.370 113.181 114.554 -0.004 0.000 2.720 265 T HA -0.213 4.134 4.350 -0.004 0.000 0.268 265 T C 2.088 176.934 174.700 0.243 0.000 1.037 265 T CA 1.676 63.828 62.100 0.087 0.000 1.144 265 T CB -0.467 68.451 68.868 0.084 0.000 0.864 265 T HN 0.462 nan 8.240 nan 0.000 0.444 266 S N 0.692 116.498 115.700 0.176 0.000 2.382 266 S HA -0.034 4.434 4.470 -0.004 0.000 0.228 266 S C 2.374 177.113 174.600 0.233 0.000 1.027 266 S CA 1.191 59.525 58.200 0.223 0.000 0.991 266 S CB -0.490 62.795 63.200 0.142 0.000 0.823 266 S HN 0.524 nan 8.310 nan 0.000 0.469 267 A N 0.721 123.597 122.820 0.094 0.000 1.902 267 A HA -0.020 4.297 4.320 -0.004 0.000 0.217 267 A C 1.925 179.567 177.584 0.097 0.000 1.181 267 A CA 1.619 53.647 52.037 -0.015 0.000 0.623 267 A CB -1.117 17.570 19.000 -0.521 0.000 0.818 267 A HN 0.657 nan 8.150 nan 0.000 0.443 268 F N -0.232 119.661 119.950 -0.096 0.000 2.065 268 F HA -0.212 4.312 4.527 -0.004 0.000 0.298 268 F C 1.892 177.587 175.800 -0.175 0.000 1.112 268 F CA 1.975 59.860 58.000 -0.192 0.000 1.212 268 F CB -0.516 38.282 39.000 -0.337 0.000 0.975 268 F HN 0.216 nan 8.300 nan 0.000 0.476 269 F N 0.202 120.147 119.950 -0.008 0.000 2.234 269 F HA -0.133 4.391 4.527 -0.004 0.000 0.299 269 F C 2.528 178.310 175.800 -0.031 0.000 1.087 269 F CA 1.702 59.671 58.000 -0.051 0.000 1.340 269 F CB -1.318 37.725 39.000 0.072 0.000 1.031 269 F HN -0.093 nan 8.300 nan 0.000 0.500 270 T N -0.365 114.327 114.554 0.230 0.000 2.701 270 T HA -0.129 4.219 4.350 -0.004 0.000 0.263 270 T C 2.267 177.017 174.700 0.083 0.000 1.040 270 T CA 1.574 63.803 62.100 0.216 0.000 1.147 270 T CB -0.580 68.556 68.868 0.446 0.000 0.865 270 T HN 0.015 nan 8.240 nan 0.000 0.426 271 V N 1.935 121.855 119.914 0.010 0.000 2.343 271 V HA -0.193 3.924 4.120 -0.004 0.000 0.247 271 V C 2.337 178.298 176.094 -0.222 0.000 1.051 271 V CA 2.072 64.253 62.300 -0.199 0.000 1.036 271 V CB -0.789 30.817 31.823 -0.361 0.000 0.654 271 V HN 0.533 nan 8.190 nan 0.000 0.451 272 D N 0.261 120.477 120.400 -0.307 0.000 2.116 272 D HA -0.228 4.410 4.640 -0.004 0.000 0.193 272 D C 2.001 178.223 176.300 -0.130 0.000 0.998 272 D CA 1.708 55.560 54.000 -0.247 0.000 0.836 272 D CB -0.196 40.420 40.800 -0.306 0.000 0.951 272 D HN 0.288 nan 8.370 nan 0.000 0.449 273 L N 0.394 121.554 121.223 -0.104 0.000 2.046 273 L HA -0.037 4.300 4.340 -0.004 0.000 0.208 273 L C 2.008 178.788 176.870 -0.151 0.000 1.077 273 L CA 1.570 56.292 54.840 -0.196 0.000 0.747 273 L CB -1.087 40.851 42.059 -0.202 0.000 0.896 273 L HN 0.279 nan 8.230 nan 0.000 0.432 274 L N -0.634 120.559 121.223 -0.049 0.000 2.027 274 L HA -0.120 4.217 4.340 -0.004 0.000 0.206 274 L C 2.712 179.615 176.870 0.056 0.000 1.074 274 L CA 1.101 55.976 54.840 0.059 0.000 0.745 274 L CB -0.708 41.452 42.059 0.167 0.000 0.898 274 L HN 0.242 nan 8.230 nan 0.000 0.433 275 E N 0.254 120.465 120.200 0.018 0.000 2.016 275 E HA -0.101 4.247 4.350 -0.004 0.000 0.190 275 E C 1.909 178.494 176.600 -0.025 0.000 0.985 275 E CA 1.075 57.481 56.400 0.010 0.000 0.802 275 E CB -0.317 29.379 29.700 -0.007 0.000 0.762 275 E HN 0.470 nan 8.360 nan 0.000 0.448 276 N N -0.070 118.596 118.700 -0.057 0.000 2.405 276 N HA 0.053 4.791 4.740 -0.004 0.000 0.175 276 N C 1.225 176.688 175.510 -0.079 0.000 1.051 276 N CA 0.945 53.962 53.050 -0.054 0.000 0.899 276 N CB 0.774 39.229 38.487 -0.053 0.000 1.000 276 N HN 0.201 nan 8.380 nan 0.000 0.451 277 G N 0.917 109.616 108.800 -0.169 0.000 2.525 277 G HA2 -0.269 3.689 3.960 -0.004 0.000 0.248 277 G HA3 -0.269 3.689 3.960 -0.004 0.000 0.248 277 G C -0.849 173.813 174.900 -0.397 0.000 1.238 277 G CA -0.430 44.489 45.100 -0.302 0.000 0.926 277 G HN 0.128 nan 8.290 nan 0.000 0.574 278 F N 1.743 121.731 119.950 0.063 0.000 2.422 278 F HA 0.558 5.083 4.527 -0.004 0.000 0.333 278 F C -0.579 175.262 175.800 0.068 0.000 1.095 278 F CA -1.473 56.562 58.000 0.059 0.000 1.038 278 F CB 1.536 40.573 39.000 0.063 0.000 1.156 278 F HN 0.179 nan 8.300 nan 0.000 0.483 279 P HA -0.195 nan 4.420 nan 0.000 0.217 279 P C 0.726 178.199 177.300 0.289 0.000 1.151 279 P CA 1.544 64.770 63.100 0.209 0.000 0.849 279 P CB 0.242 31.988 31.700 0.077 0.000 0.787 280 N N -1.419 117.435 118.700 0.256 0.000 2.280 280 N HA 0.169 4.906 4.740 -0.004 0.000 0.192 280 N C 0.767 176.383 175.510 0.176 0.000 1.109 280 N CA 0.946 54.132 53.050 0.227 0.000 0.855 280 N CB 0.530 39.126 38.487 0.183 0.000 0.974 280 N HN 0.140 nan 8.380 nan 0.000 0.482 281 G N -0.509 108.415 108.800 0.206 0.000 2.692 281 G HA2 0.259 4.216 3.960 -0.004 0.000 0.686 281 G HA3 0.259 4.216 3.960 -0.004 0.000 0.686 281 G C -0.119 174.895 174.900 0.190 0.000 1.243 281 G CA -0.519 44.686 45.100 0.175 0.000 0.782 281 G HN 0.584 nan 8.290 nan 0.000 0.625 282 G N 1.302 110.224 108.800 0.202 0.000 2.441 282 G HA2 0.770 4.727 3.960 -0.004 0.000 0.222 282 G HA3 0.770 4.727 3.960 -0.004 0.000 0.222 282 G C -2.773 172.270 174.900 0.237 0.000 1.254 282 G CA 0.533 45.746 45.100 0.189 0.000 0.959 282 G HN 1.414 nan 8.290 nan 0.000 0.474 283 P HA 0.528 nan 4.420 nan 0.000 0.274 283 P C -1.085 176.377 177.300 0.270 0.000 1.237 283 P CA -0.065 63.186 63.100 0.253 0.000 0.793 283 P CB 0.944 32.781 31.700 0.228 0.000 0.977 284 K N 0.796 121.295 120.400 0.165 0.000 2.464 284 K HA 0.267 4.584 4.320 -0.004 0.000 0.253 284 K C -1.258 175.418 176.600 0.126 0.000 0.933 284 K CA -0.685 55.667 56.287 0.108 0.000 0.801 284 K CB 2.281 34.811 32.500 0.050 0.000 1.271 284 K HN 0.487 nan 8.250 nan 0.000 0.430 285 Y N 0.748 121.054 120.300 0.010 0.000 2.327 285 Y HA 0.190 4.737 4.550 -0.004 0.000 0.336 285 Y C 0.468 176.361 175.900 -0.012 0.000 1.035 285 Y CA 0.441 58.547 58.100 0.011 0.000 1.165 285 Y CB 1.505 39.968 38.460 0.005 0.000 1.181 285 Y HN 0.586 nan 8.280 nan 0.000 0.494 286 T N 4.812 118.919 114.554 -0.745 0.000 3.288 286 T HA 0.334 4.682 4.350 -0.004 0.000 0.293 286 T C 0.392 174.677 174.700 -0.691 0.000 1.008 286 T CA 0.273 62.041 62.100 -0.554 0.000 0.929 286 T CB -0.782 67.928 68.868 -0.262 0.000 1.152 286 T HN 0.939 nan 8.240 nan 0.000 0.517 287 G N 2.231 110.236 108.800 -1.325 0.000 2.543 287 G HA2 0.608 4.565 3.960 -0.004 0.000 0.267 287 G HA3 0.608 4.565 3.960 -0.004 0.000 0.267 287 G C -2.610 172.050 174.900 -0.399 0.000 1.406 287 G CA -1.100 43.584 45.100 -0.693 0.000 1.048 287 G HN 0.172 nan 8.290 nan 0.000 0.548 288 P HA 0.373 nan 4.420 nan 0.000 0.276 288 P C -0.977 176.240 177.300 -0.139 0.000 1.244 288 P CA -0.539 62.463 63.100 -0.164 0.000 0.801 288 P CB 1.001 32.642 31.700 -0.098 0.000 1.006 289 R N 0.801 121.169 120.500 -0.221 0.000 2.346 289 R HA 0.286 4.624 4.340 -0.004 0.000 0.309 289 R C 0.193 176.119 176.300 -0.625 0.000 1.119 289 R CA -0.220 55.634 56.100 -0.409 0.000 1.112 289 R CB -0.704 29.299 30.300 -0.495 0.000 1.132 289 R HN 0.526 nan 8.270 nan 0.000 0.538 290 H N 3.051 121.713 119.070 -0.681 0.000 2.502 290 H HA 0.246 4.800 4.556 -0.004 0.000 0.327 290 H C -0.805 174.069 175.328 -0.758 0.000 1.099 290 H CA -0.528 55.168 56.048 -0.586 0.000 1.323 290 H CB 0.700 30.338 29.762 -0.206 0.000 1.450 290 H HN 0.271 nan 8.280 nan 0.000 0.502 291 F N 3.365 122.831 119.950 -0.806 0.000 2.361 291 F HA 0.093 4.618 4.527 -0.004 0.000 0.364 291 F C 0.399 175.844 175.800 -0.591 0.000 1.117 291 F CA -0.884 56.704 58.000 -0.687 0.000 1.071 291 F CB 0.930 39.416 39.000 -0.856 0.000 1.188 291 F HN 0.502 nan 8.300 nan 0.000 0.464 292 D N 4.578 124.876 120.400 -0.170 0.000 2.493 292 D HA 0.175 4.813 4.640 -0.004 0.000 0.235 292 D C -1.002 175.321 176.300 0.039 0.000 1.117 292 D CA -0.109 53.848 54.000 -0.073 0.000 0.930 292 D CB -0.080 40.762 40.800 0.069 0.000 1.010 292 D HN 0.349 nan 8.370 nan 0.000 0.514 293 Y N -0.280 119.921 120.300 -0.165 0.000 2.705 293 Y HA 0.709 5.256 4.550 -0.004 0.000 0.332 293 Y C -1.405 174.390 175.900 -0.174 0.000 1.157 293 Y CA -1.444 56.565 58.100 -0.152 0.000 1.091 293 Y CB 1.169 39.558 38.460 -0.119 0.000 1.301 293 Y HN -0.118 nan 8.280 nan 0.000 0.488 294 K N 1.825 121.821 120.400 -0.674 0.000 2.507 294 K HA 0.435 4.753 4.320 -0.004 0.000 0.251 294 K C -3.114 173.247 176.600 -0.399 0.000 0.943 294 K CA -1.979 53.877 56.287 -0.719 0.000 0.794 294 K CB 2.374 34.363 32.500 -0.853 0.000 1.188 294 K HN 0.385 nan 8.250 nan 0.000 0.428 295 P HA 0.052 nan 4.420 nan 0.000 0.271 295 P C -0.796 176.602 177.300 0.163 0.000 1.226 295 P CA -0.165 62.929 63.100 -0.009 0.000 0.765 295 P CB 0.696 32.339 31.700 -0.095 0.000 0.835 296 S N 3.135 118.924 115.700 0.148 0.000 2.593 296 S HA -0.090 4.377 4.470 -0.004 0.000 0.300 296 S C 1.668 176.354 174.600 0.142 0.000 1.267 296 S CA -0.173 58.139 58.200 0.187 0.000 1.065 296 S CB 0.155 63.429 63.200 0.123 0.000 0.807 296 S HN 0.535 nan 8.310 nan 0.000 0.499 297 R N 2.062 122.674 120.500 0.186 0.000 2.193 297 R HA -0.119 4.218 4.340 -0.004 0.000 0.229 297 R C 1.728 178.006 176.300 -0.038 0.000 1.110 297 R CA 1.790 57.880 56.100 -0.018 0.000 0.988 297 R CB -1.153 29.093 30.300 -0.089 0.000 0.871 297 R HN 0.736 nan 8.270 nan 0.000 0.458 298 T N -2.195 112.364 114.554 0.008 0.000 2.962 298 T HA -0.048 4.300 4.350 -0.004 0.000 0.270 298 T C 0.079 174.769 174.700 -0.018 0.000 1.088 298 T CA 0.704 62.803 62.100 -0.002 0.000 1.127 298 T CB -0.152 68.729 68.868 0.021 0.000 0.883 298 T HN 0.178 nan 8.240 nan 0.000 0.493 299 D N 0.923 121.306 120.400 -0.029 0.000 2.193 299 D HA 0.616 5.253 4.640 -0.004 0.000 0.249 299 D C 0.721 176.965 176.300 -0.093 0.000 1.034 299 D CA -0.231 53.745 54.000 -0.041 0.000 0.902 299 D CB 1.285 42.067 40.800 -0.029 0.000 1.182 299 D HN 0.322 nan 8.370 nan 0.000 0.436 300 G N -0.240 108.522 108.800 -0.064 0.000 2.508 300 G HA2 0.016 3.974 3.960 -0.004 0.000 0.278 300 G HA3 0.016 3.974 3.960 -0.004 0.000 0.278 300 G C 0.307 175.128 174.900 -0.132 0.000 1.389 300 G CA -0.107 44.953 45.100 -0.066 0.000 1.050 300 G HN 0.491 nan 8.290 nan 0.000 0.522 301 Y N -0.453 119.822 120.300 -0.042 0.000 2.333 301 Y HA -0.089 4.458 4.550 -0.004 0.000 0.290 301 Y C 2.676 178.559 175.900 -0.030 0.000 1.144 301 Y CA 1.743 59.799 58.100 -0.073 0.000 1.228 301 Y CB 0.186 38.665 38.460 0.032 0.000 0.985 301 Y HN 0.333 nan 8.280 nan 0.000 0.542 302 D N -1.151 119.360 120.400 0.185 0.000 2.144 302 D HA -0.121 4.516 4.640 -0.004 0.000 0.200 302 D C 2.381 178.736 176.300 0.092 0.000 0.978 302 D CA 1.360 55.470 54.000 0.183 0.000 0.833 302 D CB -0.671 40.214 40.800 0.142 0.000 0.961 302 D HN 0.409 nan 8.370 nan 0.000 0.470 303 G N 0.535 109.339 108.800 0.006 0.000 2.408 303 G HA2 -0.164 3.793 3.960 -0.004 0.000 0.217 303 G HA3 -0.164 3.793 3.960 -0.004 0.000 0.217 303 G C 1.835 176.676 174.900 -0.099 0.000 1.150 303 G CA 0.698 45.782 45.100 -0.027 0.000 0.776 303 G HN 0.213 nan 8.290 nan 0.000 0.542 304 V N 0.113 119.864 119.914 -0.272 0.000 2.220 304 V HA -0.222 3.895 4.120 -0.004 0.000 0.246 304 V C 2.474 178.320 176.094 -0.412 0.000 1.049 304 V CA 2.081 64.084 62.300 -0.496 0.000 1.003 304 V CB -0.932 30.364 31.823 -0.877 0.000 0.634 304 V HN 0.647 nan 8.190 nan 0.000 0.444 305 W N -0.050 121.286 121.300 0.061 0.000 2.425 305 W HA -0.096 4.562 4.660 -0.004 0.000 0.277 305 W C 2.253 178.773 176.519 0.001 0.000 1.231 305 W CA 0.620 57.978 57.345 0.022 0.000 1.248 305 W CB -0.530 28.953 29.460 0.038 0.000 1.117 305 W HN 0.243 nan 8.180 nan 0.000 0.568 306 D N 0.170 120.662 120.400 0.153 0.000 2.097 306 D HA -0.194 4.444 4.640 -0.004 0.000 0.195 306 D C 2.391 178.715 176.300 0.039 0.000 0.989 306 D CA 2.219 56.273 54.000 0.090 0.000 0.827 306 D CB -0.827 40.015 40.800 0.069 0.000 0.966 306 D HN 0.110 nan 8.370 nan 0.000 0.456 307 S N 0.555 116.272 115.700 0.027 0.000 2.368 307 S HA -0.129 4.338 4.470 -0.004 0.000 0.225 307 S C 2.183 176.730 174.600 -0.089 0.000 1.030 307 S CA 1.563 59.764 58.200 0.002 0.000 0.999 307 S CB -0.388 62.897 63.200 0.142 0.000 0.844 307 S HN 0.207 nan 8.310 nan 0.000 0.459 308 A N 2.228 125.045 122.820 -0.004 0.000 1.933 308 A HA -0.031 4.286 4.320 -0.004 0.000 0.218 308 A C 2.314 179.845 177.584 -0.089 0.000 1.175 308 A CA 1.400 53.383 52.037 -0.091 0.000 0.628 308 A CB -0.515 18.365 19.000 -0.199 0.000 0.814 308 A HN 0.484 nan 8.150 nan 0.000 0.444 309 K N -0.267 120.112 120.400 -0.036 0.000 2.057 309 K HA -0.046 4.271 4.320 -0.004 0.000 0.206 309 K C 2.320 178.868 176.600 -0.086 0.000 1.050 309 K CA 1.232 57.507 56.287 -0.022 0.000 0.935 309 K CB -0.586 31.928 32.500 0.024 0.000 0.715 309 K HN 0.439 nan 8.250 nan 0.000 0.439 310 A N 2.296 125.049 122.820 -0.111 0.000 1.933 310 A HA -0.190 4.127 4.320 -0.004 0.000 0.218 310 A C 1.941 179.352 177.584 -0.289 0.000 1.175 310 A CA 1.499 53.454 52.037 -0.136 0.000 0.628 310 A CB -0.465 18.480 19.000 -0.093 0.000 0.814 310 A HN 0.314 nan 8.150 nan 0.000 0.444 311 N N -0.391 117.997 118.700 -0.520 0.000 2.069 311 N HA -0.150 4.588 4.740 -0.004 0.000 0.191 311 N C 1.836 176.823 175.510 -0.871 0.000 1.031 311 N CA 1.841 54.337 53.050 -0.923 0.000 0.852 311 N CB -0.315 37.196 38.487 -1.627 0.000 1.018 311 N HN 0.537 nan 8.380 nan 0.000 0.423 312 M N 0.438 119.632 119.600 -0.676 0.000 2.156 312 M HA -0.059 4.419 4.480 -0.004 0.000 0.264 312 M C 2.211 178.396 176.300 -0.191 0.000 1.067 312 M CA 0.977 55.927 55.300 -0.583 0.000 1.131 312 M CB -0.135 32.290 32.600 -0.292 0.000 1.368 312 M HN 0.029 nan 8.290 nan 0.000 0.416 313 S N 0.455 116.101 115.700 -0.090 0.000 2.348 313 S HA -0.114 4.353 4.470 -0.004 0.000 0.221 313 S C 1.902 176.535 174.600 0.055 0.000 1.033 313 S CA 1.183 59.392 58.200 0.014 0.000 1.010 313 S CB -0.209 62.996 63.200 0.009 0.000 0.891 313 S HN 0.350 nan 8.310 nan 0.000 0.442 314 M N 0.320 119.939 119.600 0.031 0.000 2.073 314 M HA -0.125 4.353 4.480 -0.004 0.000 0.258 314 M C 2.065 178.482 176.300 0.195 0.000 1.070 314 M CA 1.661 57.006 55.300 0.075 0.000 1.103 314 M CB -1.388 31.232 32.600 0.033 0.000 1.321 314 M HN 0.384 nan 8.290 nan 0.000 0.405 315 Y N 0.822 121.222 120.300 0.167 0.000 2.181 315 Y HA -0.186 4.361 4.550 -0.004 0.000 0.288 315 Y C 2.208 178.257 175.900 0.249 0.000 1.146 315 Y CA 1.649 59.935 58.100 0.310 0.000 1.164 315 Y CB -0.400 38.243 38.460 0.305 0.000 0.982 315 Y HN 0.129 nan 8.280 nan 0.000 0.515 316 L N -0.937 120.542 121.223 0.427 0.000 2.109 316 L HA -0.215 4.122 4.340 -0.004 0.000 0.207 316 L C 2.388 179.376 176.870 0.196 0.000 1.086 316 L CA 0.837 55.884 54.840 0.344 0.000 0.760 316 L CB -0.575 41.674 42.059 0.317 0.000 0.910 316 L HN 0.246 nan 8.230 nan 0.000 0.437 317 L N -0.504 120.808 121.223 0.148 0.000 2.046 317 L HA -0.244 4.093 4.340 -0.004 0.000 0.208 317 L C 2.511 179.443 176.870 0.103 0.000 1.077 317 L CA 1.338 56.240 54.840 0.104 0.000 0.747 317 L CB -0.443 41.659 42.059 0.071 0.000 0.896 317 L HN 0.292 nan 8.230 nan 0.000 0.432 318 L N -0.327 120.954 121.223 0.097 0.000 2.093 318 L HA -0.219 4.118 4.340 -0.004 0.000 0.208 318 L C 2.723 179.614 176.870 0.035 0.000 1.085 318 L CA 1.162 56.062 54.840 0.101 0.000 0.755 318 L CB -0.443 41.647 42.059 0.051 0.000 0.904 318 L HN 0.255 nan 8.230 nan 0.000 0.435 319 K N 0.281 120.677 120.400 -0.008 0.000 2.032 319 K HA -0.259 4.059 4.320 -0.004 0.000 0.209 319 K C 2.045 178.669 176.600 0.039 0.000 1.048 319 K CA 1.666 57.943 56.287 -0.017 0.000 0.927 319 K CB -0.034 32.517 32.500 0.084 0.000 0.712 319 K HN 0.261 nan 8.250 nan 0.000 0.441 320 E N 0.326 120.578 120.200 0.086 0.000 2.038 320 E HA -0.227 4.121 4.350 -0.004 0.000 0.195 320 E C 2.121 178.803 176.600 0.136 0.000 1.000 320 E CA 1.521 57.982 56.400 0.101 0.000 0.803 320 E CB 0.081 29.843 29.700 0.103 0.000 0.750 320 E HN 0.306 nan 8.360 nan 0.000 0.448 321 R N -0.158 120.451 120.500 0.182 0.000 2.092 321 R HA -0.061 4.277 4.340 -0.004 0.000 0.231 321 R C 2.315 178.842 176.300 0.379 0.000 1.119 321 R CA 1.047 57.323 56.100 0.293 0.000 0.970 321 R CB -0.215 30.248 30.300 0.272 0.000 0.864 321 R HN 0.112 nan 8.270 nan 0.000 0.440 322 A N 1.011 123.949 122.820 0.195 0.000 1.968 322 A HA -0.034 4.284 4.320 -0.004 0.000 0.217 322 A C 2.107 179.726 177.584 0.058 0.000 1.169 322 A CA 0.866 52.883 52.037 -0.034 0.000 0.638 322 A CB -0.292 18.410 19.000 -0.496 0.000 0.812 322 A HN 0.140 nan 8.150 nan 0.000 0.446 323 L N -0.841 120.413 121.223 0.051 0.000 2.072 323 L HA -0.118 4.220 4.340 -0.004 0.000 0.205 323 L C 3.071 179.971 176.870 0.050 0.000 1.079 323 L CA 1.004 55.864 54.840 0.034 0.000 0.752 323 L CB -0.530 41.550 42.059 0.034 0.000 0.906 323 L HN 0.391 nan 8.230 nan 0.000 0.436 324 A N -0.030 122.857 122.820 0.111 0.000 1.933 324 A HA -0.269 4.048 4.320 -0.004 0.000 0.218 324 A C 2.178 179.739 177.584 -0.039 0.000 1.175 324 A CA 1.609 53.725 52.037 0.131 0.000 0.628 324 A CB -0.808 18.358 19.000 0.276 0.000 0.814 324 A HN 0.436 nan 8.150 nan 0.000 0.444 325 F N 0.586 120.332 119.950 -0.339 0.000 2.102 325 F HA -0.131 4.394 4.527 -0.004 0.000 0.298 325 F C 2.166 177.793 175.800 -0.288 0.000 1.105 325 F CA 1.793 59.394 58.000 -0.664 0.000 1.239 325 F CB -0.138 38.733 39.000 -0.216 0.000 0.991 325 F HN 0.042 nan 8.300 nan 0.000 0.474 326 R N 0.671 120.901 120.500 -0.449 0.000 2.193 326 R HA 0.160 4.497 4.340 -0.004 0.000 0.213 326 R C 2.227 178.389 176.300 -0.229 0.000 1.055 326 R CA 0.918 56.746 56.100 -0.452 0.000 0.995 326 R CB -1.530 28.615 30.300 -0.258 0.000 0.893 326 R HN 0.437 nan 8.270 nan 0.000 0.459 327 A N 0.974 123.709 122.820 -0.142 0.000 2.016 327 A HA -0.072 4.246 4.320 -0.004 0.000 0.217 327 A C 0.664 178.223 177.584 -0.041 0.000 1.162 327 A CA 0.171 52.172 52.037 -0.061 0.000 0.662 327 A CB -0.218 18.773 19.000 -0.015 0.000 0.812 327 A HN 0.126 nan 8.150 nan 0.000 0.450 328 D N 0.301 120.663 120.400 -0.063 0.000 2.434 328 D HA 0.099 4.736 4.640 -0.004 0.000 0.252 328 D C -1.397 174.909 176.300 0.010 0.000 1.185 328 D CA -1.847 52.161 54.000 0.014 0.000 0.886 328 D CB 1.168 42.017 40.800 0.082 0.000 1.148 328 D HN 0.116 nan 8.370 nan 0.000 0.483 329 P HA -0.077 nan 4.420 nan 0.000 0.222 329 P C 0.791 178.123 177.300 0.055 0.000 1.153 329 P CA 0.858 63.980 63.100 0.036 0.000 0.798 329 P CB 0.440 32.158 31.700 0.031 0.000 0.796 330 E N -0.190 120.056 120.200 0.077 0.000 2.106 330 E HA -0.086 4.261 4.350 -0.004 0.000 0.192 330 E C 2.080 178.739 176.600 0.098 0.000 0.984 330 E CA 0.885 57.339 56.400 0.091 0.000 0.806 330 E CB -0.593 29.173 29.700 0.109 0.000 0.750 330 E HN 0.012 nan 8.360 nan 0.000 0.458 331 V N 1.157 121.121 119.914 0.083 0.000 2.358 331 V HA -0.276 3.842 4.120 -0.004 0.000 0.246 331 V C 2.201 178.317 176.094 0.037 0.000 1.047 331 V CA 1.749 64.076 62.300 0.046 0.000 1.035 331 V CB -0.488 31.264 31.823 -0.119 0.000 0.658 331 V HN 0.273 nan 8.190 nan 0.000 0.452 332 Q N -0.006 119.819 119.800 0.042 0.000 2.061 332 Q HA -0.297 4.040 4.340 -0.004 0.000 0.204 332 Q C 2.314 178.427 176.000 0.189 0.000 0.984 332 Q CA 2.150 58.033 55.803 0.134 0.000 0.846 332 Q CB -0.197 28.590 28.738 0.081 0.000 0.902 332 Q HN 0.847 nan 8.270 nan 0.000 0.421 333 E N 0.742 121.016 120.200 0.124 0.000 2.072 333 E HA -0.162 4.186 4.350 -0.004 0.000 0.191 333 E C 1.937 178.607 176.600 0.117 0.000 0.985 333 E CA 1.118 57.587 56.400 0.114 0.000 0.801 333 E CB -0.199 29.546 29.700 0.076 0.000 0.750 333 E HN 0.277 nan 8.360 nan 0.000 0.452 334 A N 1.186 124.072 122.820 0.110 0.000 1.883 334 A HA -0.211 4.107 4.320 -0.004 0.000 0.217 334 A C 2.349 179.998 177.584 0.109 0.000 1.186 334 A CA 2.096 54.199 52.037 0.110 0.000 0.624 334 A CB -0.727 18.354 19.000 0.134 0.000 0.822 334 A HN 0.410 nan 8.150 nan 0.000 0.444 335 M N -0.875 118.786 119.600 0.102 0.000 2.108 335 M HA -0.193 4.285 4.480 -0.004 0.000 0.261 335 M C 2.331 178.639 176.300 0.012 0.000 1.066 335 M CA 2.028 57.331 55.300 0.006 0.000 1.107 335 M CB -0.317 32.204 32.600 -0.131 0.000 1.356 335 M HN 0.401 nan 8.290 nan 0.000 0.406 336 K N -0.087 120.452 120.400 0.231 0.000 2.025 336 K HA -0.119 4.199 4.320 -0.004 0.000 0.207 336 K C 1.818 178.510 176.600 0.154 0.000 1.049 336 K CA 1.821 58.304 56.287 0.327 0.000 0.933 336 K CB -0.197 32.498 32.500 0.325 0.000 0.714 336 K HN 0.280 nan 8.250 nan 0.000 0.438 337 T N 0.866 115.477 114.554 0.094 0.000 2.699 337 T HA -0.106 4.241 4.350 -0.004 0.000 0.268 337 T C 1.880 176.577 174.700 -0.005 0.000 1.036 337 T CA 1.838 63.957 62.100 0.031 0.000 1.147 337 T CB -0.207 68.673 68.868 0.019 0.000 0.862 337 T HN 0.210 nan 8.240 nan 0.000 0.446 338 S N -0.075 115.638 115.700 0.022 0.000 2.555 338 S HA 0.270 4.738 4.470 -0.004 0.000 0.230 338 S C 1.787 176.470 174.600 0.138 0.000 0.978 338 S CA 0.644 58.855 58.200 0.017 0.000 0.934 338 S CB -0.265 63.002 63.200 0.112 0.000 0.766 338 S HN 0.817 nan 8.310 nan 0.000 0.533 339 G N 0.603 109.472 108.800 0.114 0.000 2.141 339 G HA2 -0.280 3.677 3.960 -0.004 0.000 0.242 339 G HA3 -0.280 3.677 3.960 -0.004 0.000 0.242 339 G C 0.757 175.707 174.900 0.083 0.000 0.982 339 G CA 0.292 45.479 45.100 0.146 0.000 0.662 339 G HN 0.387 nan 8.290 nan 0.000 0.527 340 V N -0.298 119.585 119.914 -0.052 0.000 2.332 340 V HA -0.138 3.980 4.120 -0.004 0.000 0.248 340 V C 2.452 178.381 176.094 -0.275 0.000 1.055 340 V CA 2.624 64.788 62.300 -0.227 0.000 1.038 340 V CB -0.674 30.922 31.823 -0.379 0.000 0.651 340 V HN 0.396 nan 8.190 nan 0.000 0.450 341 F N 0.290 120.287 119.950 0.079 0.000 2.234 341 F HA -0.009 4.515 4.527 -0.004 0.000 0.296 341 F C 2.436 178.270 175.800 0.056 0.000 1.089 341 F CA 1.242 59.278 58.000 0.059 0.000 1.343 341 F CB -0.703 38.325 39.000 0.047 0.000 1.040 341 F HN 0.146 nan 8.300 nan 0.000 0.498 342 E N 0.567 120.888 120.200 0.201 0.000 2.160 342 E HA -0.245 4.102 4.350 -0.004 0.000 0.195 342 E C 2.152 178.814 176.600 0.103 0.000 0.991 342 E CA 0.830 57.316 56.400 0.142 0.000 0.810 342 E CB -0.259 29.521 29.700 0.133 0.000 0.742 342 E HN 0.316 nan 8.360 nan 0.000 0.466 343 L N -0.029 121.242 121.223 0.080 0.000 2.191 343 L HA -0.033 4.305 4.340 -0.004 0.000 0.212 343 L C 2.035 178.925 176.870 0.034 0.000 1.103 343 L CA 1.903 56.768 54.840 0.042 0.000 0.769 343 L CB -0.455 41.610 42.059 0.010 0.000 0.908 343 L HN 0.183 nan 8.230 nan 0.000 0.438 344 G N -1.247 107.591 108.800 0.063 0.000 2.534 344 G HA2 -0.106 3.852 3.960 -0.004 0.000 0.217 344 G HA3 -0.106 3.852 3.960 -0.004 0.000 0.217 344 G C 0.449 175.386 174.900 0.062 0.000 1.128 344 G CA -0.078 45.062 45.100 0.067 0.000 0.784 344 G HN 0.486 nan 8.290 nan 0.000 0.542 345 E N 1.293 121.531 120.200 0.065 0.000 2.331 345 E HA 0.357 4.704 4.350 -0.004 0.000 0.272 345 E C 0.485 177.107 176.600 0.037 0.000 1.036 345 E CA -0.310 56.121 56.400 0.052 0.000 0.864 345 E CB 0.791 30.525 29.700 0.057 0.000 1.035 345 E HN 0.189 nan 8.360 nan 0.000 0.408 346 T N 0.061 114.633 114.554 0.031 0.000 2.900 346 T HA -0.002 4.345 4.350 -0.004 0.000 0.307 346 T C 1.062 175.773 174.700 0.020 0.000 1.065 346 T CA -0.390 61.724 62.100 0.022 0.000 1.105 346 T CB 1.090 69.970 68.868 0.019 0.000 0.979 346 T HN 0.358 nan 8.240 nan 0.000 0.544 347 T N 1.621 116.181 114.554 0.011 0.000 2.770 347 T HA 0.106 4.454 4.350 -0.004 0.000 0.263 347 T C 0.863 175.565 174.700 0.004 0.000 1.039 347 T CA 0.746 62.849 62.100 0.005 0.000 1.142 347 T CB -0.312 68.551 68.868 -0.008 0.000 0.868 347 T HN 0.435 nan 8.240 nan 0.000 0.435 348 L N 2.204 123.428 121.223 0.002 0.000 2.375 348 L HA 0.309 4.646 4.340 -0.004 0.000 0.271 348 L C 0.325 177.200 176.870 0.008 0.000 1.107 348 L CA -0.902 53.939 54.840 0.001 0.000 0.806 348 L CB 0.549 42.606 42.059 -0.003 0.000 1.146 348 L HN 0.168 nan 8.230 nan 0.000 0.447 349 N N 1.246 119.952 118.700 0.009 0.000 2.503 349 N HA 0.222 4.960 4.740 -0.004 0.000 0.267 349 N C -0.122 175.393 175.510 0.009 0.000 1.214 349 N CA -0.375 52.682 53.050 0.012 0.000 0.959 349 N CB 1.061 39.556 38.487 0.014 0.000 1.142 349 N HN 0.664 nan 8.380 nan 0.000 0.455 350 A N 0.328 123.155 122.820 0.010 0.000 2.566 350 A HA 0.377 4.694 4.320 -0.004 0.000 0.245 350 A C 1.421 179.009 177.584 0.006 0.000 1.056 350 A CA 0.746 52.788 52.037 0.008 0.000 0.757 350 A CB -0.903 18.102 19.000 0.008 0.000 0.979 350 A HN 0.952 nan 8.150 nan 0.000 0.508 351 G N 1.413 110.215 108.800 0.004 0.000 2.253 351 G HA2 -0.266 3.692 3.960 -0.004 0.000 0.251 351 G HA3 -0.266 3.692 3.960 -0.004 0.000 0.251 351 G C 0.295 175.196 174.900 0.002 0.000 0.998 351 G CA 0.572 45.674 45.100 0.003 0.000 0.621 351 G HN 1.043 nan 8.290 nan 0.000 0.524 352 E N 1.457 121.659 120.200 0.003 0.000 2.392 352 E HA 0.480 4.827 4.350 -0.004 0.000 0.264 352 E C 0.970 177.568 176.600 -0.004 0.000 1.024 352 E CA 0.393 56.794 56.400 0.001 0.000 0.903 352 E CB 0.406 30.107 29.700 0.002 0.000 0.963 352 E HN 0.566 nan 8.360 nan 0.000 0.432 353 S N 2.590 118.287 115.700 -0.006 0.000 2.747 353 S HA 0.544 5.011 4.470 -0.004 0.000 0.300 353 S C 0.966 175.556 174.600 -0.016 0.000 1.121 353 S CA -0.245 57.949 58.200 -0.010 0.000 0.995 353 S CB 1.647 64.842 63.200 -0.009 0.000 1.113 353 S HN 0.596 nan 8.310 nan 0.000 0.547 354 A N 1.282 124.089 122.820 -0.021 0.000 1.883 354 A HA 0.102 4.419 4.320 -0.004 0.000 0.217 354 A C 2.401 179.964 177.584 -0.034 0.000 1.186 354 A CA 2.187 54.204 52.037 -0.032 0.000 0.624 354 A CB -1.817 17.162 19.000 -0.035 0.000 0.822 354 A HN 1.410 nan 8.150 nan 0.000 0.444 355 A N 0.106 122.911 122.820 -0.025 0.000 1.865 355 A HA -0.214 4.104 4.320 -0.004 0.000 0.217 355 A C 1.756 179.331 177.584 -0.015 0.000 1.191 355 A CA 2.019 54.043 52.037 -0.021 0.000 0.623 355 A CB -0.832 18.160 19.000 -0.014 0.000 0.826 355 A HN 0.490 nan 8.150 nan 0.000 0.444 356 D N -0.255 120.139 120.400 -0.010 0.000 2.177 356 D HA -0.237 4.401 4.640 -0.004 0.000 0.189 356 D C 1.853 178.151 176.300 -0.002 0.000 1.002 356 D CA 1.834 55.832 54.000 -0.003 0.000 0.845 356 D CB -0.830 39.969 40.800 -0.001 0.000 0.960 356 D HN 0.410 nan 8.370 nan 0.000 0.447 357 L N 0.043 121.259 121.223 -0.012 0.000 2.042 357 L HA -0.181 4.157 4.340 -0.004 0.000 0.210 357 L C 2.328 179.184 176.870 -0.023 0.000 1.076 357 L CA 1.649 56.479 54.840 -0.016 0.000 0.749 357 L CB -0.387 41.653 42.059 -0.032 0.000 0.893 357 L HN 0.035 nan 8.230 nan 0.000 0.432 358 M N -0.205 119.369 119.600 -0.043 0.000 2.082 358 M HA -0.220 4.257 4.480 -0.004 0.000 0.258 358 M C 1.573 177.875 176.300 0.003 0.000 1.069 358 M CA 1.915 57.181 55.300 -0.058 0.000 1.102 358 M CB -0.731 31.827 32.600 -0.070 0.000 1.336 358 M HN 0.374 nan 8.290 nan 0.000 0.404 359 N N 0.299 119.009 118.700 0.016 0.000 2.515 359 N HA -0.047 4.690 4.740 -0.004 0.000 0.185 359 N C -0.011 175.528 175.510 0.048 0.000 1.109 359 N CA 0.579 53.650 53.050 0.034 0.000 0.903 359 N CB -0.515 37.985 38.487 0.020 0.000 0.969 359 N HN 0.311 nan 8.380 nan 0.000 0.450 360 D N 0.131 120.561 120.400 0.049 0.000 2.344 360 D HA 0.098 4.735 4.640 -0.004 0.000 0.253 360 D C 0.990 177.346 176.300 0.094 0.000 1.255 360 D CA 0.063 54.099 54.000 0.060 0.000 0.894 360 D CB 0.737 41.565 40.800 0.046 0.000 1.067 360 D HN -0.188 nan 8.370 nan 0.000 0.492 361 S N 3.092 118.845 115.700 0.088 0.000 2.370 361 S HA -0.219 4.249 4.470 -0.004 0.000 0.226 361 S C 1.936 176.607 174.600 0.119 0.000 1.033 361 S CA 1.413 59.672 58.200 0.100 0.000 1.011 361 S CB -0.214 63.027 63.200 0.069 0.000 0.852 361 S HN 0.659 nan 8.310 nan 0.000 0.457 362 A N 0.188 123.077 122.820 0.116 0.000 2.067 362 A HA 0.014 4.332 4.320 -0.004 0.000 0.219 362 A C 2.106 179.824 177.584 0.224 0.000 1.158 362 A CA 1.741 53.868 52.037 0.150 0.000 0.661 362 A CB -0.432 18.637 19.000 0.115 0.000 0.801 362 A HN 0.544 nan 8.150 nan 0.000 0.452 363 S N -2.590 113.210 115.700 0.166 0.000 2.556 363 S HA 0.350 4.818 4.470 -0.004 0.000 0.216 363 S C 0.679 175.358 174.600 0.131 0.000 0.970 363 S CA 0.343 58.597 58.200 0.090 0.000 0.912 363 S CB -0.062 63.148 63.200 0.016 0.000 0.790 363 S HN 0.617 nan 8.310 nan 0.000 0.504 364 F N 0.963 120.933 119.950 0.033 0.000 1.904 364 F HA 0.530 5.055 4.527 -0.004 0.000 0.223 364 F C 1.964 177.823 175.800 0.098 0.000 1.258 364 F CA 0.392 58.411 58.000 0.031 0.000 1.285 364 F CB -0.616 38.377 39.000 -0.013 0.000 1.935 364 F HN -0.027 nan 8.300 nan 0.000 0.174 365 A N 0.622 123.413 122.820 -0.049 0.000 1.881 365 A HA -0.151 4.166 4.320 -0.004 0.000 0.219 365 A C 2.066 179.614 177.584 -0.060 0.000 1.215 365 A CA 2.374 54.346 52.037 -0.109 0.000 0.648 365 A CB -1.852 17.165 19.000 0.028 0.000 0.832 365 A HN 0.740 nan 8.150 nan 0.000 0.455 366 G N -2.507 106.310 108.800 0.028 0.000 3.181 366 G HA2 0.327 4.284 3.960 -0.004 0.000 0.219 366 G HA3 0.327 4.284 3.960 -0.004 0.000 0.219 366 G C 0.168 175.105 174.900 0.062 0.000 1.182 366 G CA -0.301 44.816 45.100 0.030 0.000 0.791 366 G HN 0.315 nan 8.290 nan 0.000 0.537 367 F N 1.520 121.432 119.950 -0.063 0.000 2.484 367 F HA 0.310 4.834 4.527 -0.004 0.000 0.360 367 F C 0.001 175.772 175.800 -0.048 0.000 1.101 367 F CA -1.435 56.543 58.000 -0.038 0.000 1.251 367 F CB 1.169 40.158 39.000 -0.019 0.000 1.132 367 F HN -0.053 nan 8.300 nan 0.000 0.570 368 D N 5.150 125.080 120.400 -0.784 0.000 2.468 368 D HA 0.305 4.942 4.640 -0.004 0.000 0.218 368 D C 0.729 176.672 176.300 -0.596 0.000 1.155 368 D CA 0.206 53.901 54.000 -0.509 0.000 0.924 368 D CB 1.048 41.640 40.800 -0.346 0.000 1.029 368 D HN 0.659 nan 8.370 nan 0.000 0.515 369 A N 4.476 127.166 122.820 -0.217 0.000 1.902 369 A HA -0.166 4.151 4.320 -0.004 0.000 0.217 369 A C 1.872 179.449 177.584 -0.011 0.000 1.181 369 A CA 1.034 53.101 52.037 0.049 0.000 0.623 369 A CB -0.205 18.915 19.000 0.201 0.000 0.818 369 A HN 0.569 nan 8.150 nan 0.000 0.443 370 E N 0.378 120.548 120.200 -0.050 0.000 2.077 370 E HA -0.154 4.194 4.350 -0.004 0.000 0.193 370 E C 2.225 178.785 176.600 -0.067 0.000 0.989 370 E CA 1.318 57.694 56.400 -0.040 0.000 0.800 370 E CB -0.718 28.958 29.700 -0.040 0.000 0.746 370 E HN 0.595 nan 8.360 nan 0.000 0.452 371 A N 1.796 124.541 122.820 -0.125 0.000 1.897 371 A HA 0.099 4.417 4.320 -0.004 0.000 0.215 371 A C 2.485 179.999 177.584 -0.117 0.000 1.181 371 A CA 1.649 53.610 52.037 -0.126 0.000 0.620 371 A CB -0.565 18.343 19.000 -0.153 0.000 0.821 371 A HN 0.267 nan 8.150 nan 0.000 0.443 372 A N 0.076 122.809 122.820 -0.145 0.000 1.978 372 A HA 0.128 4.445 4.320 -0.004 0.000 0.220 372 A C 2.337 179.933 177.584 0.021 0.000 1.170 372 A CA 1.899 53.918 52.037 -0.030 0.000 0.636 372 A CB -0.908 18.148 19.000 0.093 0.000 0.810 372 A HN 1.130 nan 8.150 nan 0.000 0.448 373 A N -0.697 122.145 122.820 0.038 0.000 2.225 373 A HA -0.060 4.257 4.320 -0.004 0.000 0.215 373 A C 1.720 179.313 177.584 0.015 0.000 1.164 373 A CA 1.351 53.422 52.037 0.056 0.000 0.710 373 A CB -0.273 18.763 19.000 0.060 0.000 0.780 373 A HN 0.487 nan 8.150 nan 0.000 0.473 374 E N -0.266 119.914 120.200 -0.033 0.000 2.318 374 E HA -0.026 4.322 4.350 -0.004 0.000 0.193 374 E C 0.865 177.405 176.600 -0.099 0.000 0.998 374 E CA -0.118 56.252 56.400 -0.051 0.000 0.859 374 E CB -0.226 29.441 29.700 -0.055 0.000 0.812 374 E HN 0.614 nan 8.360 nan 0.000 0.492 375 R N 2.657 123.057 120.500 -0.167 0.000 2.474 375 R HA -0.117 4.221 4.340 -0.004 0.000 0.290 375 R C 0.106 176.192 176.300 -0.356 0.000 0.918 375 R CA 0.185 56.086 56.100 -0.332 0.000 1.130 375 R CB 0.009 29.957 30.300 -0.586 0.000 0.881 375 R HN -0.140 nan 8.270 nan 0.000 0.416 376 N N 4.713 123.233 118.700 -0.300 0.000 2.415 376 N HA 0.013 4.751 4.740 -0.004 0.000 0.246 376 N C -0.112 175.197 175.510 -0.335 0.000 1.078 376 N CA -0.082 52.844 53.050 -0.206 0.000 0.942 376 N CB 0.297 38.713 38.487 -0.117 0.000 1.140 376 N HN 0.492 nan 8.380 nan 0.000 0.501 377 F N 3.177 122.952 119.950 -0.292 0.000 2.502 377 F HA 0.143 4.667 4.527 -0.004 0.000 0.298 377 F C 1.846 177.290 175.800 -0.593 0.000 1.111 377 F CA 0.743 58.364 58.000 -0.632 0.000 1.445 377 F CB -0.247 37.999 39.000 -1.257 0.000 1.081 377 F HN 0.663 nan 8.300 nan 0.000 0.558 378 A N -0.569 122.162 122.820 -0.149 0.000 2.822 378 A HA -0.266 4.051 4.320 -0.004 0.000 0.287 378 A C 1.075 178.707 177.584 0.081 0.000 1.479 378 A CA 0.704 52.726 52.037 -0.025 0.000 0.779 378 A CB -2.618 16.366 19.000 -0.027 0.000 1.022 378 A HN 0.335 nan 8.150 nan 0.000 0.532 379 F N -0.808 119.217 119.950 0.125 0.000 2.259 379 F HA 0.010 4.535 4.527 -0.004 0.000 0.298 379 F C 2.175 178.021 175.800 0.077 0.000 1.088 379 F CA 1.240 59.295 58.000 0.091 0.000 1.358 379 F CB -0.483 38.555 39.000 0.063 0.000 1.040 379 F HN 0.493 nan 8.300 nan 0.000 0.505 380 I N -0.530 120.187 120.570 0.246 0.000 2.202 380 I HA -0.262 3.905 4.170 -0.004 0.000 0.242 380 I C 2.695 178.895 176.117 0.138 0.000 1.091 380 I CA 1.237 62.630 61.300 0.155 0.000 1.368 380 I CB -0.511 37.556 38.000 0.111 0.000 1.058 380 I HN -0.021 nan 8.210 nan 0.000 0.410 381 R N 0.857 121.436 120.500 0.131 0.000 2.073 381 R HA -0.211 4.127 4.340 -0.004 0.000 0.234 381 R C 2.398 178.793 176.300 0.158 0.000 1.134 381 R CA 1.634 57.806 56.100 0.119 0.000 0.952 381 R CB -0.369 29.988 30.300 0.094 0.000 0.850 381 R HN 0.218 nan 8.270 nan 0.000 0.433 382 L N 1.547 122.888 121.223 0.198 0.000 2.042 382 L HA -0.195 4.143 4.340 -0.004 0.000 0.210 382 L C 1.754 178.782 176.870 0.265 0.000 1.076 382 L CA 2.013 57.004 54.840 0.253 0.000 0.749 382 L CB -0.854 41.376 42.059 0.284 0.000 0.893 382 L HN 0.185 nan 8.230 nan 0.000 0.432 383 N N -1.126 117.701 118.700 0.211 0.000 2.142 383 N HA -0.237 4.501 4.740 -0.004 0.000 0.186 383 N C 1.908 177.494 175.510 0.127 0.000 1.023 383 N CA 1.187 54.340 53.050 0.173 0.000 0.852 383 N CB -0.148 38.410 38.487 0.119 0.000 0.998 383 N HN 0.408 nan 8.380 nan 0.000 0.424 384 Q N 0.364 120.229 119.800 0.109 0.000 2.096 384 Q HA -0.026 4.312 4.340 -0.004 0.000 0.204 384 Q C 1.868 177.918 176.000 0.083 0.000 0.982 384 Q CA 1.413 57.260 55.803 0.073 0.000 0.850 384 Q CB -0.358 28.421 28.738 0.069 0.000 0.901 384 Q HN 0.489 nan 8.270 nan 0.000 0.422 385 L N -0.650 120.666 121.223 0.155 0.000 2.093 385 L HA -0.112 4.225 4.340 -0.004 0.000 0.208 385 L C 2.349 179.358 176.870 0.232 0.000 1.085 385 L CA 0.948 55.930 54.840 0.236 0.000 0.755 385 L CB -0.722 41.525 42.059 0.313 0.000 0.904 385 L HN 0.282 nan 8.230 nan 0.000 0.435 386 A N 0.560 123.435 122.820 0.092 0.000 1.877 386 A HA -0.174 4.143 4.320 -0.004 0.000 0.216 386 A C 2.180 179.508 177.584 -0.426 0.000 1.186 386 A CA 1.423 53.207 52.037 -0.421 0.000 0.620 386 A CB -0.539 18.166 19.000 -0.492 0.000 0.822 386 A HN 0.300 nan 8.150 nan 0.000 0.443 387 I N -0.142 120.284 120.570 -0.241 0.000 2.226 387 I HA -0.239 3.929 4.170 -0.004 0.000 0.245 387 I C 2.270 178.246 176.117 -0.235 0.000 1.100 387 I CA 1.678 62.816 61.300 -0.271 0.000 1.374 387 I CB -1.441 36.474 38.000 -0.141 0.000 1.057 387 I HN 0.475 nan 8.210 nan 0.000 0.413 388 E N -0.154 119.967 120.200 -0.132 0.000 2.150 388 E HA -0.204 4.144 4.350 -0.004 0.000 0.193 388 E C 2.208 178.693 176.600 -0.191 0.000 0.985 388 E CA 0.736 57.058 56.400 -0.131 0.000 0.814 388 E CB -0.112 29.542 29.700 -0.078 0.000 0.752 388 E HN 0.550 nan 8.360 nan 0.000 0.466 389 H N 0.110 119.099 119.070 -0.135 0.000 2.357 389 H HA -0.105 4.449 4.556 -0.004 0.000 0.301 389 H C 2.277 177.461 175.328 -0.240 0.000 1.082 389 H CA 1.139 57.131 56.048 -0.092 0.000 1.342 389 H CB 0.030 29.827 29.762 0.059 0.000 1.389 389 H HN 0.132 nan 8.280 nan 0.000 0.511 390 L N 1.031 121.984 121.223 -0.451 0.000 2.093 390 L HA -0.087 4.251 4.340 -0.004 0.000 0.208 390 L C 1.977 178.667 176.870 -0.301 0.000 1.085 390 L CA 1.260 55.738 54.840 -0.603 0.000 0.755 390 L CB -0.564 40.858 42.059 -1.062 0.000 0.904 390 L HN 0.134 nan 8.230 nan 0.000 0.435 391 L N -0.193 120.889 121.223 -0.235 0.000 2.610 391 L HA 0.190 4.527 4.340 -0.004 0.000 0.232 391 L C 1.440 178.240 176.870 -0.117 0.000 1.149 391 L CA 0.540 55.286 54.840 -0.156 0.000 0.872 391 L CB -1.084 40.893 42.059 -0.136 0.000 0.992 391 L HN 0.561 nan 8.230 nan 0.000 0.447 392 G N 0.301 109.034 108.800 -0.112 0.000 2.198 392 G HA2 -0.346 3.612 3.960 -0.004 0.000 0.260 392 G HA3 -0.346 3.612 3.960 -0.004 0.000 0.260 392 G C 1.015 175.859 174.900 -0.093 0.000 1.025 392 G CA 0.690 45.743 45.100 -0.080 0.000 0.769 392 G HN 0.429 nan 8.290 nan 0.000 0.507 393 S N -1.142 114.483 115.700 -0.125 0.000 2.458 393 S HA 0.233 4.700 4.470 -0.004 0.000 0.223 393 S C 1.600 176.113 174.600 -0.146 0.000 1.019 393 S CA 0.840 58.972 58.200 -0.114 0.000 0.937 393 S CB 0.119 63.257 63.200 -0.103 0.000 0.788 393 S HN 0.625 nan 8.310 nan 0.000 0.511 394 R N 0.000 120.344 120.500 -0.259 0.000 2.786 394 R HA 0.000 4.338 4.340 -0.004 0.000 0.208 394 R CA 0.000 55.915 56.100 -0.308 0.000 0.921 394 R CB 0.000 29.880 30.300 -0.701 0.000 0.687 394 R HN 0.000 nan 8.270 nan 0.000 0.535