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 1xli_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 0.000 176.151 176.094 0.096 0.000 1.182 2 V CA 0.000 62.354 62.300 0.090 0.000 1.235 2 V CB 0.000 31.864 31.823 0.068 0.000 1.184 3 Q N -0.997 118.865 119.800 0.102 0.000 2.212 3 Q HA 0.135 4.472 4.340 -0.005 0.000 0.304 3 Q C -2.109 173.977 176.000 0.144 0.000 1.070 3 Q CA 0.401 56.267 55.803 0.106 0.000 0.679 3 Q CB -2.932 25.853 28.738 0.077 0.000 0.830 3 Q HN 1.731 nan 8.270 nan 0.000 0.321 4 P HA 0.693 nan 4.420 nan 0.000 0.274 4 P C 0.058 177.473 177.300 0.192 0.000 1.231 4 P CA 0.751 64.022 63.100 0.286 0.000 0.790 4 P CB 1.540 33.497 31.700 0.428 0.000 0.951 5 T N -2.330 112.310 114.554 0.145 0.000 2.865 5 T HA 0.446 4.794 4.350 -0.005 0.000 0.294 5 T C -2.337 172.421 174.700 0.098 0.000 1.119 5 T CA -2.022 60.139 62.100 0.102 0.000 1.007 5 T CB 1.269 70.167 68.868 0.051 0.000 1.225 5 T HN -0.021 nan 8.240 nan 0.000 0.515 6 P HA 0.006 nan 4.420 nan 0.000 0.219 6 P C 1.559 178.915 177.300 0.092 0.000 1.146 6 P CA 1.436 64.692 63.100 0.261 0.000 0.808 6 P CB -0.241 31.651 31.700 0.321 0.000 0.779 7 A N -0.237 122.530 122.820 -0.089 0.000 2.070 7 A HA -0.204 4.113 4.320 -0.005 0.000 0.220 7 A C 1.856 179.030 177.584 -0.682 0.000 1.159 7 A CA 1.675 53.503 52.037 -0.350 0.000 0.656 7 A CB -1.150 17.732 19.000 -0.197 0.000 0.800 7 A HN 0.116 nan 8.150 nan 0.000 0.453 8 D N -1.012 119.049 120.400 -0.565 0.000 2.310 8 D HA -0.068 4.569 4.640 -0.005 0.000 0.212 8 D C -0.129 175.556 176.300 -1.026 0.000 0.965 8 D CA 0.926 54.426 54.000 -0.833 0.000 0.879 8 D CB -0.445 39.813 40.800 -0.903 0.000 0.921 8 D HN 0.765 nan 8.370 nan 0.000 0.510 9 H N -1.534 117.093 119.070 -0.738 0.000 2.826 9 H HA -0.178 4.375 4.556 -0.005 0.000 0.306 9 H C -0.675 174.391 175.328 -0.436 0.000 1.235 9 H CA -0.537 55.074 56.048 -0.728 0.000 1.150 9 H CB -2.036 27.278 29.762 -0.747 0.000 1.409 9 H HN 0.052 nan 8.280 nan 0.000 0.420 10 F N 1.856 121.816 119.950 0.017 0.000 2.444 10 F HA 0.252 4.776 4.527 -0.005 0.000 0.360 10 F C 1.230 177.106 175.800 0.125 0.000 1.106 10 F CA -0.052 57.943 58.000 -0.008 0.000 1.170 10 F CB 0.746 39.841 39.000 0.160 0.000 1.113 10 F HN 0.092 nan 8.300 nan 0.000 0.521 11 T N 0.609 115.247 114.554 0.139 0.000 2.885 11 T HA 0.812 5.159 4.350 -0.005 0.000 0.285 11 T C -0.954 173.724 174.700 -0.038 0.000 1.019 11 T CA -0.726 61.508 62.100 0.224 0.000 1.010 11 T CB 1.444 70.487 68.868 0.291 0.000 1.022 11 T HN 0.158 nan 8.240 nan 0.000 0.466 12 F N 0.182 120.277 119.950 0.241 0.000 2.578 12 F HA 0.663 5.187 4.527 -0.005 0.000 0.311 12 F C 0.794 176.591 175.800 -0.004 0.000 1.094 12 F CA -0.829 57.205 58.000 0.057 0.000 0.923 12 F CB 2.285 41.356 39.000 0.118 0.000 1.230 12 F HN 1.022 nan 8.300 nan 0.000 0.450 13 G N 1.741 110.410 108.800 -0.219 0.000 2.444 13 G HA2 0.354 4.311 3.960 -0.005 0.000 0.268 13 G HA3 0.354 4.311 3.960 -0.005 0.000 0.268 13 G C 0.551 175.198 174.900 -0.422 0.000 1.203 13 G CA -0.399 44.227 45.100 -0.790 0.000 0.835 13 G HN 0.711 nan 8.290 nan 0.000 0.543 14 L N 1.761 122.991 121.223 0.010 0.000 2.131 14 L HA -0.013 4.324 4.340 -0.005 0.000 0.210 14 L C 2.347 179.369 176.870 0.254 0.000 1.092 14 L CA 1.729 56.721 54.840 0.253 0.000 0.759 14 L CB -0.927 41.385 42.059 0.422 0.000 0.903 14 L HN 0.873 nan 8.230 nan 0.000 0.435 15 W N -0.828 120.638 121.300 0.277 0.000 2.595 15 W HA 0.028 4.685 4.660 -0.005 0.000 0.257 15 W C 2.144 178.763 176.519 0.167 0.000 1.267 15 W CA 1.192 58.691 57.345 0.257 0.000 1.300 15 W CB -1.639 28.031 29.460 0.350 0.000 1.120 15 W HN 0.248 nan 8.180 nan 0.000 0.618 16 T N 0.302 114.626 114.554 -0.382 0.000 2.643 16 T HA -0.252 4.095 4.350 -0.005 0.000 0.256 16 T C 1.893 176.444 174.700 -0.249 0.000 1.061 16 T CA 2.609 64.485 62.100 -0.374 0.000 1.163 16 T CB -1.247 67.394 68.868 -0.379 0.000 0.865 16 T HN 0.360 nan 8.240 nan 0.000 0.407 17 V N 0.434 120.252 119.914 -0.161 0.000 2.515 17 V HA 0.223 4.340 4.120 -0.005 0.000 0.250 17 V C 2.785 178.821 176.094 -0.098 0.000 1.058 17 V CA 1.645 63.819 62.300 -0.210 0.000 1.064 17 V CB -1.797 29.871 31.823 -0.259 0.000 0.675 17 V HN 0.633 nan 8.190 nan 0.000 0.461 18 G N -1.164 107.680 108.800 0.074 0.000 2.598 18 G HA2 -0.201 3.756 3.960 -0.005 0.000 0.215 18 G HA3 -0.201 3.756 3.960 -0.005 0.000 0.215 18 G C 0.400 175.412 174.900 0.187 0.000 1.131 18 G CA -0.071 45.132 45.100 0.171 0.000 0.785 18 G HN 0.670 nan 8.290 nan 0.000 0.539 19 W N 1.760 123.042 121.300 -0.030 0.000 2.489 19 W HA 0.336 4.993 4.660 -0.005 0.000 0.327 19 W C 1.040 177.509 176.519 -0.085 0.000 1.436 19 W CA -0.097 57.231 57.345 -0.028 0.000 1.315 19 W CB 0.618 30.033 29.460 -0.074 0.000 1.373 19 W HN -0.161 nan 8.180 nan 0.000 0.557 20 T N 4.265 118.540 114.554 -0.465 0.000 3.100 20 T HA 0.157 4.504 4.350 -0.005 0.000 0.253 20 T C 1.439 175.605 174.700 -0.890 0.000 1.118 20 T CA 1.215 62.996 62.100 -0.531 0.000 1.058 20 T CB -0.369 68.377 68.868 -0.203 0.000 0.953 20 T HN 0.938 nan 8.240 nan 0.000 0.515 21 G N 0.911 108.567 108.800 -1.906 0.000 2.179 21 G HA2 -0.090 3.867 3.960 -0.005 0.000 0.220 21 G HA3 -0.090 3.867 3.960 -0.005 0.000 0.220 21 G C 0.246 174.672 174.900 -0.790 0.000 0.990 21 G CA -0.157 43.946 45.100 -1.660 0.000 0.646 21 G HN 0.808 nan 8.290 nan 0.000 0.517 22 A N 0.896 123.434 122.820 -0.469 0.000 2.454 22 A HA 0.561 4.879 4.320 -0.005 0.000 0.260 22 A C 0.561 178.252 177.584 0.178 0.000 1.106 22 A CA 1.000 52.992 52.037 -0.076 0.000 0.780 22 A CB 0.189 19.175 19.000 -0.022 0.000 1.044 22 A HN 0.928 nan 8.150 nan 0.000 0.498 23 D N 2.088 122.577 120.400 0.148 0.000 2.712 23 D HA 0.520 5.157 4.640 -0.005 0.000 0.252 23 D C -2.014 174.308 176.300 0.037 0.000 1.123 23 D CA -1.083 53.041 54.000 0.208 0.000 1.109 23 D CB -0.135 40.840 40.800 0.291 0.000 1.313 23 D HN 0.183 nan 8.370 nan 0.000 0.629 24 P HA 0.034 nan 4.420 nan 0.000 0.221 24 P C 0.644 177.575 177.300 -0.615 0.000 1.150 24 P CA 0.882 63.762 63.100 -0.368 0.000 0.800 24 P CB -0.012 31.399 31.700 -0.483 0.000 0.787 25 F N -0.147 119.793 119.950 -0.016 0.000 2.664 25 F HA 0.484 5.008 4.527 -0.005 0.000 0.303 25 F C 1.433 177.223 175.800 -0.016 0.000 1.092 25 F CA 0.128 58.115 58.000 -0.021 0.000 1.305 25 F CB 0.429 39.407 39.000 -0.037 0.000 1.054 25 F HN -0.045 nan 8.300 nan 0.000 0.565 26 G N -0.289 108.551 108.800 0.066 0.000 2.547 26 G HA2 0.457 4.414 3.960 -0.005 0.000 0.291 26 G HA3 0.457 4.414 3.960 -0.005 0.000 0.291 26 G C -1.217 173.679 174.900 -0.007 0.000 1.471 26 G CA -0.589 44.531 45.100 0.034 0.000 0.798 26 G HN 0.016 nan 8.290 nan 0.000 0.504 27 V N -0.682 119.216 119.914 -0.026 0.000 3.264 27 V HA 0.782 4.899 4.120 -0.005 0.000 0.304 27 V C 1.210 177.245 176.094 -0.098 0.000 1.086 27 V CA -0.084 62.186 62.300 -0.051 0.000 1.090 27 V CB 0.744 32.543 31.823 -0.040 0.000 1.112 27 V HN 2.144 nan 8.190 nan 0.000 0.472 28 A N 1.935 124.679 122.820 -0.126 0.000 2.555 28 A HA 0.419 4.736 4.320 -0.005 0.000 0.233 28 A C 1.221 178.700 177.584 -0.175 0.000 1.060 28 A CA 0.568 52.481 52.037 -0.206 0.000 0.759 28 A CB -0.119 18.789 19.000 -0.154 0.000 0.995 28 A HN 1.775 nan 8.150 nan 0.000 0.506 29 T N -0.824 113.588 114.554 -0.236 0.000 3.040 29 T HA 0.355 4.702 4.350 -0.005 0.000 0.266 29 T C 0.611 175.224 174.700 -0.144 0.000 1.005 29 T CA -0.066 61.934 62.100 -0.166 0.000 0.906 29 T CB 0.034 68.799 68.868 -0.172 0.000 1.082 29 T HN 0.672 nan 8.240 nan 0.000 0.531 30 R N 0.304 120.707 120.500 -0.162 0.000 2.867 30 R HA 0.738 5.076 4.340 -0.005 0.000 0.268 30 R C -0.473 175.852 176.300 0.042 0.000 1.014 30 R CA -0.857 55.208 56.100 -0.059 0.000 0.946 30 R CB 1.315 31.479 30.300 -0.226 0.000 1.208 30 R HN 0.219 nan 8.270 nan 0.000 0.477 31 K N 1.066 121.582 120.400 0.193 0.000 2.202 31 K HA 0.154 4.471 4.320 -0.005 0.000 0.264 31 K C -0.049 176.656 176.600 0.176 0.000 1.010 31 K CA -0.313 56.058 56.287 0.139 0.000 0.940 31 K CB -0.052 32.503 32.500 0.093 0.000 0.983 31 K HN 0.635 nan 8.250 nan 0.000 0.475 32 N N -0.182 118.579 118.700 0.102 0.000 2.345 32 N HA 0.222 4.960 4.740 -0.005 0.000 0.243 32 N C -0.277 175.314 175.510 0.135 0.000 1.246 32 N CA -0.026 53.091 53.050 0.113 0.000 0.863 32 N CB 0.361 38.895 38.487 0.078 0.000 1.096 32 N HN 0.610 nan 8.380 nan 0.000 0.446 33 L N 1.784 123.114 121.223 0.179 0.000 2.295 33 L HA 0.339 4.676 4.340 -0.005 0.000 0.285 33 L C -0.235 176.728 176.870 0.155 0.000 1.035 33 L CA -0.592 54.353 54.840 0.175 0.000 0.806 33 L CB 0.991 43.229 42.059 0.299 0.000 1.214 33 L HN 0.535 nan 8.230 nan 0.000 0.426 34 D N 5.936 126.410 120.400 0.122 0.000 2.345 34 D HA 0.144 4.782 4.640 -0.005 0.000 0.247 34 D C -2.007 174.400 176.300 0.180 0.000 1.108 34 D CA -1.405 52.671 54.000 0.127 0.000 0.894 34 D CB 2.054 42.906 40.800 0.086 0.000 1.203 34 D HN 0.429 nan 8.370 nan 0.000 0.430 35 P HA -0.096 nan 4.420 nan 0.000 0.217 35 P C 1.658 179.136 177.300 0.297 0.000 1.151 35 P CA 0.351 63.629 63.100 0.296 0.000 0.828 35 P CB 0.269 32.144 31.700 0.291 0.000 0.788 36 V N 0.283 120.328 119.914 0.217 0.000 2.427 36 V HA -0.220 3.897 4.120 -0.005 0.000 0.248 36 V C 2.537 178.735 176.094 0.174 0.000 1.051 36 V CA 1.757 64.144 62.300 0.145 0.000 1.048 36 V CB -1.062 30.837 31.823 0.127 0.000 0.666 36 V HN 0.184 nan 8.190 nan 0.000 0.456 37 E N 0.093 120.384 120.200 0.152 0.000 2.077 37 E HA -0.240 4.107 4.350 -0.005 0.000 0.193 37 E C 2.301 178.975 176.600 0.122 0.000 0.989 37 E CA 1.349 57.819 56.400 0.116 0.000 0.800 37 E CB -0.201 29.552 29.700 0.089 0.000 0.746 37 E HN 0.571 nan 8.360 nan 0.000 0.452 38 A N 0.546 123.497 122.820 0.218 0.000 1.873 38 A HA -0.208 4.109 4.320 -0.005 0.000 0.218 38 A C 2.428 180.104 177.584 0.153 0.000 1.193 38 A CA 1.918 54.136 52.037 0.302 0.000 0.629 38 A CB -0.943 18.264 19.000 0.344 0.000 0.826 38 A HN 0.226 nan 8.150 nan 0.000 0.447 39 V N -0.625 119.334 119.914 0.074 0.000 2.332 39 V HA -0.308 3.809 4.120 -0.005 0.000 0.248 39 V C 2.362 178.350 176.094 -0.177 0.000 1.055 39 V CA 2.575 64.826 62.300 -0.083 0.000 1.038 39 V CB -1.187 30.477 31.823 -0.264 0.000 0.651 39 V HN 0.733 nan 8.190 nan 0.000 0.450 40 H N -0.237 118.781 119.070 -0.087 0.000 2.326 40 H HA -0.107 4.446 4.556 -0.005 0.000 0.301 40 H C 2.352 177.578 175.328 -0.170 0.000 1.081 40 H CA 1.858 57.836 56.048 -0.117 0.000 1.334 40 H CB -0.050 29.641 29.762 -0.118 0.000 1.385 40 H HN 0.227 nan 8.280 nan 0.000 0.504 41 K N 0.557 120.865 120.400 -0.154 0.000 2.032 41 K HA -0.117 4.201 4.320 -0.005 0.000 0.209 41 K C 1.980 178.412 176.600 -0.279 0.000 1.048 41 K CA 1.039 57.064 56.287 -0.437 0.000 0.927 41 K CB -0.290 31.546 32.500 -1.106 0.000 0.712 41 K HN 0.166 nan 8.250 nan 0.000 0.441 42 L N -0.350 120.805 121.223 -0.114 0.000 2.017 42 L HA -0.180 4.157 4.340 -0.005 0.000 0.208 42 L C 2.439 179.308 176.870 -0.001 0.000 1.073 42 L CA 1.357 56.183 54.840 -0.024 0.000 0.745 42 L CB -0.601 41.496 42.059 0.063 0.000 0.894 42 L HN 0.269 nan 8.230 nan 0.000 0.432 43 A N 0.014 122.819 122.820 -0.024 0.000 1.908 43 A HA -0.253 4.064 4.320 -0.005 0.000 0.218 43 A C 2.120 179.701 177.584 -0.007 0.000 1.181 43 A CA 1.899 53.927 52.037 -0.015 0.000 0.627 43 A CB -0.526 18.429 19.000 -0.075 0.000 0.818 43 A HN 0.491 nan 8.150 nan 0.000 0.445 44 E N -0.060 120.117 120.200 -0.038 0.000 2.085 44 E HA -0.180 4.167 4.350 -0.005 0.000 0.194 44 E C 1.753 178.345 176.600 -0.014 0.000 0.994 44 E CA 1.348 57.726 56.400 -0.038 0.000 0.801 44 E CB -0.353 29.298 29.700 -0.083 0.000 0.743 44 E HN 0.661 nan 8.360 nan 0.000 0.453 45 L N -0.816 120.400 121.223 -0.012 0.000 2.465 45 L HA 0.037 4.375 4.340 -0.005 0.000 0.224 45 L C 1.599 178.526 176.870 0.095 0.000 1.145 45 L CA 0.688 55.545 54.840 0.028 0.000 0.834 45 L CB -0.146 41.916 42.059 0.006 0.000 0.944 45 L HN 0.412 nan 8.230 nan 0.000 0.451 46 G N -0.726 108.148 108.800 0.123 0.000 2.192 46 G HA2 -0.173 3.784 3.960 -0.005 0.000 0.193 46 G HA3 -0.173 3.784 3.960 -0.005 0.000 0.193 46 G C 0.384 175.458 174.900 0.289 0.000 0.999 46 G CA -0.182 45.030 45.100 0.187 0.000 0.659 46 G HN 0.453 nan 8.290 nan 0.000 0.503 47 A N -0.535 122.475 122.820 0.317 0.000 2.448 47 A HA 0.589 4.906 4.320 -0.005 0.000 0.239 47 A C 0.661 178.457 177.584 0.353 0.000 1.080 47 A CA 1.126 53.432 52.037 0.448 0.000 0.779 47 A CB 0.386 19.676 19.000 0.483 0.000 1.026 47 A HN 1.337 nan 8.150 nan 0.000 0.499 48 Y N 0.602 121.043 120.300 0.235 0.000 2.522 48 Y HA 0.446 4.994 4.550 -0.005 0.000 0.277 48 Y C 0.894 176.871 175.900 0.128 0.000 1.104 48 Y CA 0.795 58.987 58.100 0.153 0.000 1.260 48 Y CB 0.162 38.712 38.460 0.151 0.000 1.151 48 Y HN 0.871 nan 8.280 nan 0.000 0.539 49 G N 0.339 109.211 108.800 0.120 0.000 2.608 49 G HA2 0.452 4.409 3.960 -0.005 0.000 0.291 49 G HA3 0.452 4.409 3.960 -0.005 0.000 0.291 49 G C -2.258 172.783 174.900 0.234 0.000 1.425 49 G CA -0.572 44.562 45.100 0.056 0.000 0.787 49 G HN 0.160 nan 8.290 nan 0.000 0.484 50 I N 0.228 120.938 120.570 0.234 0.000 2.865 50 I HA 0.779 4.947 4.170 -0.005 0.000 0.302 50 I C -0.088 176.220 176.117 0.318 0.000 1.140 50 I CA -0.723 60.773 61.300 0.327 0.000 1.021 50 I CB 2.555 40.775 38.000 0.366 0.000 1.233 50 I HN 0.865 nan 8.210 nan 0.000 0.427 51 T N 2.591 117.329 114.554 0.306 0.000 2.916 51 T HA 0.819 5.167 4.350 -0.005 0.000 0.292 51 T C -0.824 174.097 174.700 0.368 0.000 1.064 51 T CA -0.545 61.658 62.100 0.172 0.000 1.011 51 T CB 1.953 70.858 68.868 0.061 0.000 1.152 51 T HN 0.588 nan 8.240 nan 0.000 0.510 52 F N -1.854 118.287 119.950 0.318 0.000 2.719 52 F HA 0.682 5.206 4.527 -0.004 0.000 0.309 52 F C -1.338 174.547 175.800 0.141 0.000 1.138 52 F CA -1.466 56.751 58.000 0.362 0.000 0.943 52 F CB 0.447 39.555 39.000 0.179 0.000 1.304 52 F HN 0.736 nan 8.300 nan 0.000 0.445 53 H N 1.144 120.442 119.070 0.380 0.000 2.481 53 H HA 0.257 4.810 4.556 -0.005 0.000 0.339 53 H C 0.476 175.986 175.328 0.304 0.000 1.131 53 H CA 0.160 56.278 56.048 0.116 0.000 1.301 53 H CB 1.064 30.814 29.762 -0.019 0.000 1.476 53 H HN 0.688 nan 8.280 nan 0.000 0.529 54 D N 1.816 122.411 120.400 0.326 0.000 2.160 54 D HA -0.281 4.356 4.640 -0.005 0.000 0.189 54 D C 0.557 176.974 176.300 0.195 0.000 1.003 54 D CA 1.835 55.999 54.000 0.273 0.000 0.846 54 D CB -0.621 40.281 40.800 0.171 0.000 0.949 54 D HN 0.669 nan 8.370 nan 0.000 0.446 55 N N 0.301 119.094 118.700 0.155 0.000 2.609 55 N HA -0.056 4.681 4.740 -0.005 0.000 0.190 55 N C 0.690 176.278 175.510 0.131 0.000 1.157 55 N CA 0.540 53.666 53.050 0.126 0.000 0.918 55 N CB 0.094 38.663 38.487 0.137 0.000 0.978 55 N HN 0.192 nan 8.380 nan 0.000 0.448 56 D N 0.182 120.701 120.400 0.198 0.000 2.183 56 D HA -0.042 4.595 4.640 -0.005 0.000 0.203 56 D C 1.556 177.904 176.300 0.080 0.000 0.969 56 D CA 0.685 54.822 54.000 0.230 0.000 0.842 56 D CB 0.222 41.276 40.800 0.424 0.000 0.957 56 D HN 0.182 nan 8.370 nan 0.000 0.484 57 L N -0.470 120.731 121.223 -0.037 0.000 2.435 57 L HA 0.303 4.640 4.340 -0.005 0.000 0.195 57 L C 0.173 176.982 176.870 -0.102 0.000 1.072 57 L CA 0.544 55.247 54.840 -0.228 0.000 0.833 57 L CB 0.370 42.045 42.059 -0.640 0.000 1.081 57 L HN -0.200 nan 8.230 nan 0.000 0.485 58 I N 1.171 121.716 120.570 -0.043 0.000 2.330 58 I HA 0.312 4.479 4.170 -0.005 0.000 0.289 58 I C -2.190 173.957 176.117 0.049 0.000 1.001 58 I CA -1.993 59.304 61.300 -0.003 0.000 1.193 58 I CB 1.165 39.160 38.000 -0.009 0.000 1.345 58 I HN -0.008 nan 8.210 nan 0.000 0.461 59 P HA -0.014 nan 4.420 nan 0.000 0.268 59 P C 0.589 177.977 177.300 0.147 0.000 1.208 59 P CA -0.051 63.119 63.100 0.116 0.000 0.777 59 P CB 0.558 32.316 31.700 0.097 0.000 0.875 60 F N 1.924 121.915 119.950 0.068 0.000 2.120 60 F HA -0.250 4.275 4.527 -0.005 0.000 0.300 60 F C 1.845 177.690 175.800 0.076 0.000 1.095 60 F CA 2.024 60.079 58.000 0.091 0.000 1.249 60 F CB -0.313 38.773 39.000 0.143 0.000 0.995 60 F HN 0.336 nan 8.300 nan 0.000 0.480 61 D N 0.059 120.605 120.400 0.244 0.000 2.183 61 D HA 0.055 4.692 4.640 -0.005 0.000 0.203 61 D C 0.882 177.217 176.300 0.059 0.000 0.969 61 D CA 0.739 54.831 54.000 0.152 0.000 0.842 61 D CB -0.205 40.688 40.800 0.154 0.000 0.957 61 D HN 0.289 nan 8.370 nan 0.000 0.484 62 A N 0.409 123.257 122.820 0.046 0.000 2.609 62 A HA 0.180 4.497 4.320 -0.005 0.000 0.232 62 A C 0.795 178.378 177.584 -0.002 0.000 1.041 62 A CA 0.716 52.765 52.037 0.020 0.000 0.753 62 A CB -0.142 18.866 19.000 0.013 0.000 0.966 62 A HN 0.337 nan 8.150 nan 0.000 0.510 63 T N -0.975 113.581 114.554 0.002 0.000 2.902 63 T HA 0.589 4.936 4.350 -0.005 0.000 0.280 63 T C 1.329 176.025 174.700 -0.008 0.000 0.992 63 T CA 0.374 62.471 62.100 -0.004 0.000 1.015 63 T CB 1.119 69.990 68.868 0.004 0.000 1.044 63 T HN 1.090 nan 8.240 nan 0.000 0.520 64 E N 0.548 120.741 120.200 -0.011 0.000 2.118 64 E HA -0.041 4.306 4.350 -0.005 0.000 0.195 64 E C 2.408 179.009 176.600 0.002 0.000 0.992 64 E CA 1.926 58.322 56.400 -0.008 0.000 0.804 64 E CB -1.311 28.385 29.700 -0.007 0.000 0.741 64 E HN 0.955 nan 8.360 nan 0.000 0.458 65 A N 0.665 123.488 122.820 0.005 0.000 1.877 65 A HA -0.184 4.134 4.320 -0.005 0.000 0.216 65 A C 2.227 179.818 177.584 0.012 0.000 1.186 65 A CA 1.810 53.853 52.037 0.010 0.000 0.620 65 A CB -0.344 18.662 19.000 0.010 0.000 0.822 65 A HN 0.573 nan 8.150 nan 0.000 0.443 66 E N -0.872 119.335 120.200 0.010 0.000 2.077 66 E HA -0.216 4.131 4.350 -0.005 0.000 0.193 66 E C 2.290 178.896 176.600 0.010 0.000 0.989 66 E CA 1.263 57.671 56.400 0.013 0.000 0.800 66 E CB -0.163 29.545 29.700 0.014 0.000 0.746 66 E HN 0.594 nan 8.360 nan 0.000 0.452 67 R N 0.870 121.373 120.500 0.005 0.000 2.094 67 R HA -0.210 4.128 4.340 -0.005 0.000 0.239 67 R C 1.975 178.281 176.300 0.010 0.000 1.137 67 R CA 1.720 57.820 56.100 0.001 0.000 0.943 67 R CB 0.037 30.334 30.300 -0.004 0.000 0.850 67 R HN 0.042 nan 8.270 nan 0.000 0.433 68 E N 0.652 120.861 120.200 0.016 0.000 2.072 68 E HA -0.177 4.170 4.350 -0.005 0.000 0.191 68 E C 1.808 178.426 176.600 0.028 0.000 0.985 68 E CA 1.102 57.516 56.400 0.024 0.000 0.801 68 E CB -0.177 29.536 29.700 0.023 0.000 0.750 68 E HN 0.355 nan 8.360 nan 0.000 0.452 69 K N 0.564 120.979 120.400 0.025 0.000 1.978 69 K HA -0.128 4.190 4.320 -0.005 0.000 0.214 69 K C 2.282 178.905 176.600 0.038 0.000 1.049 69 K CA 1.467 57.771 56.287 0.029 0.000 0.939 69 K CB -0.311 32.204 32.500 0.025 0.000 0.721 69 K HN 0.003 nan 8.250 nan 0.000 0.441 70 I N 1.134 121.724 120.570 0.032 0.000 2.113 70 I HA -0.373 3.794 4.170 -0.005 0.000 0.242 70 I C 2.276 178.428 176.117 0.058 0.000 1.064 70 I CA 1.490 62.811 61.300 0.034 0.000 1.320 70 I CB -0.384 37.615 38.000 -0.001 0.000 1.028 70 I HN 0.215 nan 8.210 nan 0.000 0.406 71 L N 0.327 121.576 121.223 0.044 0.000 2.079 71 L HA -0.165 4.173 4.340 -0.005 0.000 0.210 71 L C 2.675 179.618 176.870 0.120 0.000 1.081 71 L CA 1.560 56.450 54.840 0.082 0.000 0.752 71 L CB -1.115 40.975 42.059 0.052 0.000 0.896 71 L HN 0.381 nan 8.230 nan 0.000 0.433 72 G N -0.357 108.492 108.800 0.082 0.000 2.418 72 G HA2 -0.244 3.713 3.960 -0.005 0.000 0.217 72 G HA3 -0.244 3.713 3.960 -0.005 0.000 0.217 72 G C 1.127 176.068 174.900 0.069 0.000 1.158 72 G CA 0.886 46.026 45.100 0.066 0.000 0.771 72 G HN 0.318 nan 8.290 nan 0.000 0.545 73 D N -0.004 120.445 120.400 0.082 0.000 2.144 73 D HA -0.063 4.575 4.640 -0.005 0.000 0.200 73 D C 1.967 178.314 176.300 0.077 0.000 0.978 73 D CA 0.294 54.340 54.000 0.076 0.000 0.833 73 D CB -0.381 40.469 40.800 0.084 0.000 0.961 73 D HN 0.268 nan 8.370 nan 0.000 0.470 74 F N 1.960 121.902 119.950 -0.013 0.000 2.046 74 F HA -0.208 4.316 4.527 -0.005 0.000 0.297 74 F C 1.924 177.713 175.800 -0.017 0.000 1.123 74 F CA 1.589 59.569 58.000 -0.033 0.000 1.199 74 F CB -0.500 38.444 39.000 -0.092 0.000 0.972 74 F HN -0.119 nan 8.300 nan 0.000 0.474 75 N N -0.508 118.235 118.700 0.072 0.000 2.205 75 N HA -0.245 4.492 4.740 -0.005 0.000 0.186 75 N C 1.728 177.203 175.510 -0.058 0.000 1.015 75 N CA 1.166 54.220 53.050 0.007 0.000 0.862 75 N CB -0.265 38.264 38.487 0.069 0.000 0.986 75 N HN 0.292 nan 8.380 nan 0.000 0.429 76 Q N 0.969 120.745 119.800 -0.041 0.000 2.050 76 Q HA -0.010 4.327 4.340 -0.005 0.000 0.202 76 Q C 1.962 177.917 176.000 -0.076 0.000 0.980 76 Q CA 1.855 57.637 55.803 -0.035 0.000 0.840 76 Q CB -0.527 28.211 28.738 -0.001 0.000 0.898 76 Q HN 0.375 nan 8.270 nan 0.000 0.424 77 A N 0.352 123.093 122.820 -0.132 0.000 1.892 77 A HA -0.195 4.123 4.320 -0.005 0.000 0.218 77 A C 2.169 179.545 177.584 -0.347 0.000 1.188 77 A CA 1.740 53.635 52.037 -0.236 0.000 0.631 77 A CB -1.005 17.810 19.000 -0.309 0.000 0.822 77 A HN 0.465 nan 8.150 nan 0.000 0.447 78 L N -0.672 120.334 121.223 -0.361 0.000 1.989 78 L HA -0.250 4.087 4.340 -0.005 0.000 0.211 78 L C 3.223 179.989 176.870 -0.173 0.000 1.071 78 L CA 2.202 56.874 54.840 -0.281 0.000 0.749 78 L CB -0.927 40.990 42.059 -0.236 0.000 0.890 78 L HN 0.553 nan 8.230 nan 0.000 0.431 79 K N 0.200 120.527 120.400 -0.123 0.000 1.991 79 K HA -0.234 4.083 4.320 -0.005 0.000 0.212 79 K C 1.715 178.273 176.600 -0.070 0.000 1.049 79 K CA 2.106 58.350 56.287 -0.073 0.000 0.932 79 K CB -1.306 31.169 32.500 -0.042 0.000 0.717 79 K HN 0.391 nan 8.250 nan 0.000 0.441 80 D N 0.301 120.662 120.400 -0.065 0.000 2.182 80 D HA -0.135 4.502 4.640 -0.005 0.000 0.201 80 D C 2.118 178.383 176.300 -0.058 0.000 0.986 80 D CA 2.356 56.341 54.000 -0.026 0.000 0.847 80 D CB -0.434 40.405 40.800 0.066 0.000 0.942 80 D HN 0.708 nan 8.370 nan 0.000 0.467 81 T N -3.991 110.472 114.554 -0.151 0.000 3.040 81 T HA 0.331 4.678 4.350 -0.005 0.000 0.252 81 T C 1.805 176.439 174.700 -0.110 0.000 1.064 81 T CA 0.935 62.940 62.100 -0.158 0.000 1.110 81 T CB 0.530 69.217 68.868 -0.301 0.000 0.921 81 T HN 0.239 nan 8.240 nan 0.000 0.480 82 G N 1.506 110.237 108.800 -0.113 0.000 2.176 82 G HA2 -0.202 3.755 3.960 -0.005 0.000 0.253 82 G HA3 -0.202 3.755 3.960 -0.005 0.000 0.253 82 G C 0.007 174.825 174.900 -0.136 0.000 0.979 82 G CA 0.133 45.174 45.100 -0.097 0.000 0.641 82 G HN 0.661 nan 8.290 nan 0.000 0.530 83 L N 0.788 121.919 121.223 -0.153 0.000 2.461 83 L HA 0.356 4.694 4.340 -0.005 0.000 0.272 83 L C 1.087 177.848 176.870 -0.183 0.000 1.197 83 L CA -0.190 54.547 54.840 -0.172 0.000 0.836 83 L CB 0.324 42.320 42.059 -0.105 0.000 1.105 83 L HN 0.004 nan 8.230 nan 0.000 0.477 84 K N 1.593 121.821 120.400 -0.286 0.000 2.209 84 K HA 0.549 4.866 4.320 -0.005 0.000 0.238 84 K C -0.656 175.916 176.600 -0.046 0.000 1.028 84 K CA -0.664 55.502 56.287 -0.202 0.000 0.935 84 K CB 1.596 33.898 32.500 -0.330 0.000 1.162 84 K HN 0.269 nan 8.250 nan 0.000 0.485 85 V N 2.739 122.673 119.914 0.033 0.000 2.383 85 V HA 0.132 4.249 4.120 -0.005 0.000 0.264 85 V C -2.062 174.061 176.094 0.049 0.000 1.001 85 V CA -1.095 61.274 62.300 0.115 0.000 0.828 85 V CB 1.074 33.041 31.823 0.240 0.000 1.069 85 V HN 0.560 nan 8.190 nan 0.000 0.451 86 P HA 0.071 nan 4.420 nan 0.000 0.227 86 P C 0.332 177.632 177.300 0.001 0.000 1.161 86 P CA 0.823 63.954 63.100 0.053 0.000 0.788 86 P CB 0.508 32.283 31.700 0.125 0.000 0.822 87 M N -0.318 119.239 119.600 -0.071 0.000 2.484 87 M HA 0.384 4.861 4.480 -0.005 0.000 0.289 87 M C -2.023 174.095 176.300 -0.305 0.000 1.206 87 M CA -0.929 54.248 55.300 -0.204 0.000 0.892 87 M CB 2.583 34.959 32.600 -0.372 0.000 1.712 87 M HN -0.415 nan 8.290 nan 0.000 0.462 88 V N 1.878 121.583 119.914 -0.348 0.000 2.914 88 V HA 0.861 4.978 4.120 -0.005 0.000 0.314 88 V C -0.390 175.342 176.094 -0.604 0.000 1.084 88 V CA -0.422 61.565 62.300 -0.521 0.000 0.963 88 V CB 2.279 33.852 31.823 -0.417 0.000 1.025 88 V HN 0.980 nan 8.190 nan 0.000 0.432 89 T N 1.139 115.348 114.554 -0.575 0.000 2.843 89 T HA 0.586 4.933 4.350 -0.005 0.000 0.302 89 T C -0.886 173.629 174.700 -0.308 0.000 1.232 89 T CA -0.235 61.487 62.100 -0.629 0.000 1.009 89 T CB 2.034 70.603 68.868 -0.498 0.000 1.254 89 T HN 0.762 nan 8.240 nan 0.000 0.504 90 T N 3.217 117.640 114.554 -0.218 0.000 2.895 90 T HA 0.468 4.816 4.350 -0.005 0.000 0.283 90 T C -0.257 174.446 174.700 0.005 0.000 1.014 90 T CA -0.789 61.293 62.100 -0.029 0.000 1.037 90 T CB 1.033 69.903 68.868 0.002 0.000 1.006 90 T HN 0.543 nan 8.240 nan 0.000 0.468 91 N N 2.569 121.210 118.700 -0.097 0.000 2.420 91 N HA 0.206 4.943 4.740 -0.005 0.000 0.249 91 N C -0.589 174.629 175.510 -0.486 0.000 1.033 91 N CA -0.334 52.446 53.050 -0.451 0.000 0.944 91 N CB 0.147 38.255 38.487 -0.633 0.000 1.113 91 N HN 0.567 nan 8.380 nan 0.000 0.502 92 L N 4.706 125.612 121.223 -0.528 0.000 3.209 92 L HA 0.294 4.631 4.340 -0.005 0.000 0.279 92 L C -0.060 176.532 176.870 -0.464 0.000 1.301 92 L CA -0.184 54.088 54.840 -0.946 0.000 1.004 92 L CB -0.274 41.270 42.059 -0.859 0.000 1.402 92 L HN 0.500 nan 8.230 nan 0.000 0.577 93 F N -5.541 114.329 119.950 -0.133 0.000 2.897 93 F HA 0.292 4.816 4.527 -0.005 0.000 0.364 93 F C 1.657 177.546 175.800 0.147 0.000 0.940 93 F CA -0.185 57.831 58.000 0.025 0.000 1.106 93 F CB -0.171 38.828 39.000 -0.001 0.000 1.034 93 F HN -0.177 nan 8.300 nan 0.000 0.583 94 S N -0.466 115.118 115.700 -0.194 0.000 2.362 94 S HA -0.075 4.392 4.470 -0.005 0.000 0.221 94 S C 0.548 175.166 174.600 0.030 0.000 1.032 94 S CA 0.759 58.951 58.200 -0.014 0.000 0.973 94 S CB -0.607 62.491 63.200 -0.170 0.000 0.849 94 S HN 0.528 nan 8.310 nan 0.000 0.465 95 H N 2.698 121.724 119.070 -0.073 0.000 2.897 95 H HA 0.101 4.654 4.556 -0.005 0.000 0.347 95 H C -1.861 173.370 175.328 -0.162 0.000 1.068 95 H CA -1.177 54.721 56.048 -0.250 0.000 1.426 95 H CB 0.793 30.208 29.762 -0.579 0.000 1.410 95 H HN -0.062 nan 8.280 nan 0.000 0.597 96 P HA -0.228 nan 4.420 nan 0.000 0.218 96 P C 1.590 178.869 177.300 -0.035 0.000 1.146 96 P CA 0.826 63.845 63.100 -0.136 0.000 0.813 96 P CB 0.109 31.674 31.700 -0.224 0.000 0.778 97 V N -1.295 118.630 119.914 0.018 0.000 2.469 97 V HA -0.209 3.908 4.120 -0.005 0.000 0.251 97 V C 1.367 177.337 176.094 -0.207 0.000 1.064 97 V CA 1.712 63.897 62.300 -0.192 0.000 1.066 97 V CB -1.027 30.524 31.823 -0.453 0.000 0.667 97 V HN -0.040 nan 8.190 nan 0.000 0.461 98 F N 1.236 121.263 119.950 0.130 0.000 2.693 98 F HA 0.190 4.714 4.527 -0.005 0.000 0.303 98 F C 1.982 177.814 175.800 0.052 0.000 1.143 98 F CA 0.135 58.192 58.000 0.094 0.000 1.389 98 F CB -0.840 38.211 39.000 0.085 0.000 1.060 98 F HN 0.300 nan 8.300 nan 0.000 0.535 99 K N -0.321 120.168 120.400 0.149 0.000 2.280 99 K HA -0.207 4.110 4.320 -0.005 0.000 0.202 99 K C 0.751 177.391 176.600 0.067 0.000 1.047 99 K CA 2.007 58.345 56.287 0.085 0.000 0.942 99 K CB -0.155 32.368 32.500 0.039 0.000 0.739 99 K HN 0.194 nan 8.250 nan 0.000 0.457 100 D N 0.156 120.610 120.400 0.089 0.000 2.431 100 D HA 0.198 4.835 4.640 -0.005 0.000 0.213 100 D C 0.116 176.469 176.300 0.087 0.000 1.130 100 D CA 0.733 54.776 54.000 0.071 0.000 0.834 100 D CB 0.988 41.834 40.800 0.078 0.000 0.985 100 D HN 0.484 nan 8.370 nan 0.000 0.504 101 G N -1.739 107.134 108.800 0.123 0.000 2.462 101 G HA2 0.203 4.160 3.960 -0.005 0.000 0.685 101 G HA3 0.203 4.160 3.960 -0.005 0.000 0.685 101 G C 0.529 175.565 174.900 0.227 0.000 1.295 101 G CA -0.359 44.802 45.100 0.103 0.000 0.941 101 G HN 0.291 nan 8.290 nan 0.000 0.554 102 G N -1.321 107.548 108.800 0.115 0.000 2.571 102 G HA2 0.442 4.399 3.960 -0.005 0.000 0.225 102 G HA3 0.442 4.399 3.960 -0.005 0.000 0.225 102 G C 1.428 176.508 174.900 0.300 0.000 1.731 102 G CA 1.111 46.309 45.100 0.164 0.000 0.858 102 G HN 0.527 nan 8.290 nan 0.000 0.611 103 F N 2.242 122.228 119.950 0.060 0.000 2.202 103 F HA -0.019 4.505 4.527 -0.004 0.000 0.301 103 F C 2.779 178.625 175.800 0.078 0.000 1.082 103 F CA 1.533 59.571 58.000 0.063 0.000 1.313 103 F CB -1.008 38.018 39.000 0.043 0.000 1.024 103 F HN 0.291 nan 8.300 nan 0.000 0.495 104 T N -3.898 110.823 114.554 0.277 0.000 3.215 104 T HA 0.222 4.569 4.350 -0.005 0.000 0.271 104 T C 0.540 175.359 174.700 0.197 0.000 1.012 104 T CA -0.174 62.058 62.100 0.219 0.000 0.899 104 T CB -0.284 68.745 68.868 0.269 0.000 1.089 104 T HN -0.009 nan 8.240 nan 0.000 0.552 105 S N 1.296 117.111 115.700 0.193 0.000 2.560 105 S HA 0.140 4.607 4.470 -0.005 0.000 0.284 105 S C 1.306 175.989 174.600 0.138 0.000 1.327 105 S CA -0.485 57.816 58.200 0.169 0.000 1.055 105 S CB 0.204 63.520 63.200 0.194 0.000 0.868 105 S HN 0.442 nan 8.310 nan 0.000 0.506 106 N N 2.523 121.292 118.700 0.115 0.000 2.244 106 N HA -0.055 4.682 4.740 -0.005 0.000 0.183 106 N C 0.265 175.824 175.510 0.082 0.000 1.016 106 N CA 0.645 53.751 53.050 0.093 0.000 0.866 106 N CB -0.297 38.239 38.487 0.082 0.000 0.980 106 N HN 0.688 nan 8.380 nan 0.000 0.430 107 D N 0.789 121.239 120.400 0.084 0.000 2.371 107 D HA -0.022 4.616 4.640 -0.005 0.000 0.256 107 D C 1.128 177.481 176.300 0.089 0.000 1.193 107 D CA -0.024 54.020 54.000 0.075 0.000 0.881 107 D CB 0.931 41.772 40.800 0.068 0.000 1.143 107 D HN 0.083 nan 8.370 nan 0.000 0.473 108 R N 2.368 122.911 120.500 0.073 0.000 2.096 108 R HA -0.172 4.165 4.340 -0.005 0.000 0.235 108 R C 2.125 178.480 176.300 0.092 0.000 1.127 108 R CA 1.871 58.017 56.100 0.075 0.000 0.968 108 R CB -0.027 30.305 30.300 0.054 0.000 0.861 108 R HN 0.499 nan 8.270 nan 0.000 0.440 109 S N -0.175 115.575 115.700 0.083 0.000 2.428 109 S HA -0.074 4.393 4.470 -0.005 0.000 0.230 109 S C 1.946 176.635 174.600 0.149 0.000 1.014 109 S CA 0.916 59.172 58.200 0.093 0.000 0.957 109 S CB -0.278 62.955 63.200 0.054 0.000 0.784 109 S HN 0.381 nan 8.310 nan 0.000 0.499 110 I N 1.385 122.049 120.570 0.157 0.000 2.353 110 I HA -0.071 4.096 4.170 -0.005 0.000 0.248 110 I C 3.020 179.332 176.117 0.326 0.000 1.119 110 I CA 0.820 62.265 61.300 0.241 0.000 1.417 110 I CB -0.283 37.822 38.000 0.176 0.000 1.078 110 I HN 0.224 nan 8.210 nan 0.000 0.421 111 R N 0.843 121.488 120.500 0.241 0.000 2.083 111 R HA -0.164 4.173 4.340 -0.005 0.000 0.237 111 R C 2.459 178.886 176.300 0.211 0.000 1.137 111 R CA 1.489 57.728 56.100 0.232 0.000 0.951 111 R CB -0.423 29.971 30.300 0.158 0.000 0.851 111 R HN 0.382 nan 8.270 nan 0.000 0.434 112 R N -0.292 120.312 120.500 0.174 0.000 2.081 112 R HA -0.144 4.193 4.340 -0.005 0.000 0.235 112 R C 2.204 178.624 176.300 0.199 0.000 1.131 112 R CA 1.489 57.675 56.100 0.143 0.000 0.960 112 R CB -0.490 29.880 30.300 0.116 0.000 0.856 112 R HN 0.177 nan 8.270 nan 0.000 0.436 113 F N 1.695 121.727 119.950 0.136 0.000 2.102 113 F HA -0.163 4.361 4.527 -0.005 0.000 0.298 113 F C 2.308 178.267 175.800 0.264 0.000 1.105 113 F CA 1.356 59.452 58.000 0.161 0.000 1.239 113 F CB -0.531 38.537 39.000 0.113 0.000 0.991 113 F HN -0.012 nan 8.300 nan 0.000 0.474 114 A N 0.241 123.176 122.820 0.193 0.000 1.902 114 A HA -0.174 4.143 4.320 -0.005 0.000 0.217 114 A C 2.122 179.805 177.584 0.165 0.000 1.181 114 A CA 1.807 53.946 52.037 0.170 0.000 0.623 114 A CB -1.283 17.928 19.000 0.351 0.000 0.818 114 A HN 0.504 nan 8.150 nan 0.000 0.443 115 L N -0.398 120.958 121.223 0.223 0.000 2.093 115 L HA 0.042 4.379 4.340 -0.005 0.000 0.208 115 L C 2.627 179.507 176.870 0.016 0.000 1.085 115 L CA 2.001 56.938 54.840 0.161 0.000 0.755 115 L CB -0.912 41.132 42.059 -0.025 0.000 0.904 115 L HN 0.336 nan 8.230 nan 0.000 0.435 116 A N -0.293 122.511 122.820 -0.025 0.000 1.865 116 A HA -0.303 4.014 4.320 -0.005 0.000 0.217 116 A C 2.474 180.043 177.584 -0.024 0.000 1.191 116 A CA 2.178 54.187 52.037 -0.046 0.000 0.623 116 A CB -0.714 18.311 19.000 0.042 0.000 0.826 116 A HN 0.496 nan 8.150 nan 0.000 0.444 117 K N -0.527 119.794 120.400 -0.133 0.000 2.063 117 K HA -0.112 4.205 4.320 -0.005 0.000 0.208 117 K C 1.838 178.447 176.600 0.015 0.000 1.048 117 K CA 1.653 57.871 56.287 -0.116 0.000 0.928 117 K CB -0.274 32.037 32.500 -0.314 0.000 0.713 117 K HN 0.245 nan 8.250 nan 0.000 0.442 118 V N 1.597 121.540 119.914 0.049 0.000 2.307 118 V HA -0.251 3.866 4.120 -0.005 0.000 0.245 118 V C 2.286 178.382 176.094 0.003 0.000 1.045 118 V CA 1.581 63.969 62.300 0.148 0.000 1.024 118 V CB -0.354 31.641 31.823 0.287 0.000 0.651 118 V HN 0.321 nan 8.190 nan 0.000 0.449 119 L N -0.734 120.407 121.223 -0.137 0.000 2.013 119 L HA -0.269 4.069 4.340 -0.005 0.000 0.212 119 L C 2.518 179.211 176.870 -0.295 0.000 1.073 119 L CA 2.192 56.808 54.840 -0.374 0.000 0.753 119 L CB -0.879 40.816 42.059 -0.606 0.000 0.890 119 L HN 0.412 nan 8.230 nan 0.000 0.432 120 H N -1.112 117.908 119.070 -0.083 0.000 2.352 120 H HA -0.181 4.372 4.556 -0.004 0.000 0.299 120 H C 2.154 177.510 175.328 0.046 0.000 1.097 120 H CA 1.720 57.762 56.048 -0.010 0.000 1.311 120 H CB -0.020 29.728 29.762 -0.024 0.000 1.377 120 H HN 0.250 nan 8.280 nan 0.000 0.504 121 N N 0.424 119.234 118.700 0.183 0.000 2.309 121 N HA -0.096 4.642 4.740 -0.005 0.000 0.182 121 N C 1.526 177.164 175.510 0.213 0.000 1.018 121 N CA 0.706 53.905 53.050 0.249 0.000 0.876 121 N CB -0.088 38.606 38.487 0.345 0.000 0.972 121 N HN 0.355 nan 8.380 nan 0.000 0.434 122 I N 0.113 120.653 120.570 -0.050 0.000 2.252 122 I HA -0.225 3.942 4.170 -0.005 0.000 0.245 122 I C 1.444 177.520 176.117 -0.069 0.000 1.102 122 I CA 0.960 62.129 61.300 -0.218 0.000 1.385 122 I CB -0.243 37.637 38.000 -0.200 0.000 1.064 122 I HN 0.079 nan 8.210 nan 0.000 0.414 123 D N 0.860 121.313 120.400 0.088 0.000 2.084 123 D HA -0.187 4.450 4.640 -0.005 0.000 0.194 123 D C 2.040 178.326 176.300 -0.024 0.000 0.990 123 D CA 1.203 55.230 54.000 0.045 0.000 0.826 123 D CB -0.424 40.503 40.800 0.212 0.000 0.971 123 D HN 0.166 nan 8.370 nan 0.000 0.453 124 L N 0.823 122.088 121.223 0.071 0.000 2.083 124 L HA -0.100 4.238 4.340 -0.005 0.000 0.209 124 L C 2.103 179.016 176.870 0.071 0.000 1.083 124 L CA 1.680 56.578 54.840 0.097 0.000 0.752 124 L CB -0.649 41.511 42.059 0.168 0.000 0.899 124 L HN -0.020 nan 8.230 nan 0.000 0.433 125 A N -0.318 122.539 122.820 0.060 0.000 1.865 125 A HA -0.196 4.122 4.320 -0.005 0.000 0.217 125 A C 2.485 180.026 177.584 -0.071 0.000 1.191 125 A CA 2.202 54.267 52.037 0.046 0.000 0.623 125 A CB -1.338 17.778 19.000 0.193 0.000 0.826 125 A HN 0.585 nan 8.150 nan 0.000 0.444 126 A N -0.539 122.119 122.820 -0.270 0.000 1.865 126 A HA -0.239 4.078 4.320 -0.005 0.000 0.217 126 A C 2.080 179.538 177.584 -0.210 0.000 1.191 126 A CA 1.970 53.750 52.037 -0.429 0.000 0.623 126 A CB -0.722 17.522 19.000 -1.261 0.000 0.826 126 A HN 0.682 nan 8.150 nan 0.000 0.444 127 E N -1.058 119.055 120.200 -0.146 0.000 2.118 127 E HA -0.216 4.131 4.350 -0.005 0.000 0.195 127 E C 1.788 178.404 176.600 0.028 0.000 0.992 127 E CA 1.503 57.887 56.400 -0.026 0.000 0.804 127 E CB -0.144 29.566 29.700 0.015 0.000 0.741 127 E HN 0.470 nan 8.360 nan 0.000 0.458 128 M N -0.967 118.669 119.600 0.060 0.000 2.476 128 M HA 0.043 4.520 4.480 -0.005 0.000 0.262 128 M C 1.650 177.992 176.300 0.070 0.000 1.079 128 M CA 1.335 56.705 55.300 0.117 0.000 1.104 128 M CB -0.211 32.511 32.600 0.204 0.000 1.409 128 M HN 0.382 nan 8.290 nan 0.000 0.467 129 G N 0.327 109.141 108.800 0.023 0.000 2.141 129 G HA2 -0.155 3.802 3.960 -0.005 0.000 0.242 129 G HA3 -0.155 3.802 3.960 -0.005 0.000 0.242 129 G C 0.349 175.256 174.900 0.011 0.000 0.982 129 G CA 0.208 45.316 45.100 0.012 0.000 0.662 129 G HN 0.802 nan 8.290 nan 0.000 0.527 130 A N -0.063 122.762 122.820 0.010 0.000 2.498 130 A HA 0.574 4.891 4.320 -0.005 0.000 0.239 130 A C 1.287 178.878 177.584 0.012 0.000 1.068 130 A CA 0.960 53.001 52.037 0.006 0.000 0.766 130 A CB 0.325 19.320 19.000 -0.007 0.000 1.003 130 A HN 0.331 nan 8.150 nan 0.000 0.497 131 E N 0.882 121.093 120.200 0.018 0.000 2.307 131 E HA 0.036 4.383 4.350 -0.005 0.000 0.195 131 E C -0.077 176.551 176.600 0.047 0.000 0.975 131 E CA 0.849 57.261 56.400 0.019 0.000 0.878 131 E CB 0.240 29.943 29.700 0.004 0.000 0.845 131 E HN 0.669 nan 8.360 nan 0.000 0.488 132 T N 0.944 115.529 114.554 0.052 0.000 2.841 132 T HA 0.432 4.780 4.350 -0.005 0.000 0.283 132 T C -1.070 173.679 174.700 0.081 0.000 1.000 132 T CA -0.535 61.612 62.100 0.078 0.000 0.977 132 T CB 1.319 70.201 68.868 0.024 0.000 0.979 132 T HN -0.075 nan 8.240 nan 0.000 0.446 133 F N 3.519 123.464 119.950 -0.008 0.000 2.403 133 F HA 0.619 5.144 4.527 -0.004 0.000 0.355 133 F C -0.711 175.077 175.800 -0.020 0.000 1.119 133 F CA -0.763 57.220 58.000 -0.028 0.000 1.007 133 F CB 0.781 39.793 39.000 0.020 0.000 1.194 133 F HN 0.277 nan 8.300 nan 0.000 0.443 134 V N 7.241 126.885 119.914 -0.449 0.000 2.481 134 V HA 0.372 4.489 4.120 -0.005 0.000 0.286 134 V C 0.033 175.944 176.094 -0.305 0.000 1.042 134 V CA -0.530 61.605 62.300 -0.277 0.000 0.928 134 V CB 1.681 33.343 31.823 -0.269 0.000 0.986 134 V HN 0.723 nan 8.190 nan 0.000 0.462 135 M N 4.815 124.378 119.600 -0.060 0.000 2.085 135 M HA 0.315 4.793 4.480 -0.005 0.000 0.309 135 M C -1.459 174.889 176.300 0.080 0.000 0.947 135 M CA -0.173 55.124 55.300 -0.004 0.000 0.918 135 M CB 1.776 34.420 32.600 0.074 0.000 1.504 135 M HN 0.781 nan 8.290 nan 0.000 0.420 136 W N 3.620 124.846 121.300 -0.123 0.000 2.294 136 W HA 0.632 5.289 4.660 -0.005 0.000 0.314 136 W C -0.072 176.358 176.519 -0.147 0.000 1.044 136 W CA -0.801 56.475 57.345 -0.115 0.000 1.284 136 W CB 1.339 30.716 29.460 -0.138 0.000 1.231 136 W HN 0.705 nan 8.180 nan 0.000 0.419 137 G N 3.931 112.395 108.800 -0.561 0.000 3.860 137 G HA2 0.311 4.268 3.960 -0.005 0.000 0.269 137 G HA3 0.311 4.268 3.960 -0.005 0.000 0.269 137 G C 0.882 175.202 174.900 -0.966 0.000 1.112 137 G CA -0.011 44.720 45.100 -0.616 0.000 1.674 137 G HN 0.854 nan 8.290 nan 0.000 0.628 138 G N 1.146 108.935 108.800 -1.684 0.000 2.448 138 G HA2 -0.153 3.804 3.960 -0.005 0.000 0.219 138 G HA3 -0.153 3.804 3.960 -0.005 0.000 0.219 138 G C 1.646 176.050 174.900 -0.826 0.000 1.127 138 G CA 0.153 44.117 45.100 -1.894 0.000 0.766 138 G HN 0.444 nan 8.290 nan 0.000 0.552 139 R N 0.464 120.651 120.500 -0.521 0.000 2.362 139 R HA 0.114 4.451 4.340 -0.005 0.000 0.227 139 R C -0.308 175.841 176.300 -0.251 0.000 0.905 139 R CA 0.001 55.939 56.100 -0.270 0.000 1.067 139 R CB 0.431 30.682 30.300 -0.082 0.000 1.078 139 R HN 0.300 nan 8.270 nan 0.000 0.516 140 E N 1.573 121.587 120.200 -0.310 0.000 2.070 140 E HA 0.398 4.745 4.350 -0.005 0.000 0.282 140 E C 0.654 176.899 176.600 -0.592 0.000 1.104 140 E CA -0.038 56.229 56.400 -0.221 0.000 0.876 140 E CB 1.013 30.681 29.700 -0.052 0.000 1.055 140 E HN 0.349 nan 8.360 nan 0.000 0.401 141 G N 1.393 109.726 108.800 -0.780 0.000 2.398 141 G HA2 0.340 4.297 3.960 -0.005 0.000 0.251 141 G HA3 0.340 4.297 3.960 -0.005 0.000 0.251 141 G C -0.969 173.569 174.900 -0.604 0.000 1.277 141 G CA -0.009 44.336 45.100 -1.257 0.000 0.927 141 G HN 0.748 nan 8.290 nan 0.000 0.477 142 S N -1.800 113.632 115.700 -0.447 0.000 2.636 142 S HA 0.667 5.135 4.470 -0.005 0.000 0.266 142 S C -0.222 174.197 174.600 -0.301 0.000 1.147 142 S CA 0.157 58.204 58.200 -0.254 0.000 0.815 142 S CB 1.970 65.094 63.200 -0.126 0.000 1.119 142 S HN 0.567 nan 8.310 nan 0.000 0.470 143 E N -0.625 119.326 120.200 -0.415 0.000 2.340 143 E HA 0.345 4.692 4.350 -0.005 0.000 0.198 143 E C -0.948 175.172 176.600 -0.800 0.000 0.961 143 E CA 0.700 56.684 56.400 -0.693 0.000 0.905 143 E CB 0.113 29.227 29.700 -0.977 0.000 0.884 143 E HN 0.598 nan 8.360 nan 0.000 0.491 144 Y N 0.231 120.517 120.300 -0.024 0.000 2.446 144 Y HA 0.296 4.843 4.550 -0.005 0.000 0.345 144 Y C 0.695 176.599 175.900 0.006 0.000 0.984 144 Y CA -1.362 56.735 58.100 -0.006 0.000 1.058 144 Y CB 1.288 39.747 38.460 -0.000 0.000 1.220 144 Y HN -0.203 nan 8.280 nan 0.000 0.455 145 D N 1.706 122.197 120.400 0.151 0.000 2.264 145 D HA -0.059 4.578 4.640 -0.005 0.000 0.208 145 D C 1.899 178.266 176.300 0.111 0.000 0.966 145 D CA 1.254 55.318 54.000 0.106 0.000 0.864 145 D CB -0.118 40.730 40.800 0.080 0.000 0.933 145 D HN 0.931 nan 8.370 nan 0.000 0.499 146 G N 0.005 108.878 108.800 0.122 0.000 2.985 146 G HA2 -0.077 3.880 3.960 -0.005 0.000 0.209 146 G HA3 -0.077 3.880 3.960 -0.005 0.000 0.209 146 G C 1.627 176.586 174.900 0.099 0.000 1.165 146 G CA 0.003 45.158 45.100 0.091 0.000 0.776 146 G HN 0.125 nan 8.290 nan 0.000 0.541 147 S N 0.077 115.858 115.700 0.135 0.000 2.399 147 S HA 0.044 4.511 4.470 -0.005 0.000 0.231 147 S C 1.035 175.706 174.600 0.119 0.000 1.022 147 S CA 0.905 59.185 58.200 0.133 0.000 0.983 147 S CB 0.073 63.369 63.200 0.160 0.000 0.803 147 S HN 0.197 nan 8.310 nan 0.000 0.480 148 K N 1.344 121.823 120.400 0.132 0.000 2.395 148 K HA 0.304 4.621 4.320 -0.005 0.000 0.247 148 K C -1.218 175.436 176.600 0.090 0.000 0.973 148 K CA -0.700 55.669 56.287 0.136 0.000 0.828 148 K CB 1.225 33.874 32.500 0.249 0.000 1.272 148 K HN -0.031 nan 8.250 nan 0.000 0.439 149 D N 2.613 123.048 120.400 0.058 0.000 2.313 149 D HA 0.134 4.771 4.640 -0.005 0.000 0.239 149 D C 0.863 177.157 176.300 -0.011 0.000 1.142 149 D CA -0.246 53.770 54.000 0.026 0.000 0.847 149 D CB 0.862 41.672 40.800 0.018 0.000 1.082 149 D HN 0.389 nan 8.370 nan 0.000 0.480 150 L N 3.394 124.608 121.223 -0.016 0.000 2.201 150 L HA -0.095 4.243 4.340 -0.005 0.000 0.212 150 L C 2.431 179.219 176.870 -0.136 0.000 1.105 150 L CA 1.142 55.926 54.840 -0.093 0.000 0.775 150 L CB -0.253 41.794 42.059 -0.020 0.000 0.913 150 L HN 0.478 nan 8.230 nan 0.000 0.440 151 A N -0.007 122.771 122.820 -0.071 0.000 1.898 151 A HA -0.015 4.302 4.320 -0.005 0.000 0.214 151 A C 2.554 180.102 177.584 -0.059 0.000 1.183 151 A CA 1.301 53.306 52.037 -0.054 0.000 0.622 151 A CB -0.574 18.413 19.000 -0.022 0.000 0.824 151 A HN 0.337 nan 8.150 nan 0.000 0.444 152 A N 0.091 122.881 122.820 -0.050 0.000 1.902 152 A HA 0.158 4.475 4.320 -0.005 0.000 0.217 152 A C 2.485 180.032 177.584 -0.062 0.000 1.181 152 A CA 2.036 54.052 52.037 -0.034 0.000 0.623 152 A CB -1.003 17.991 19.000 -0.010 0.000 0.818 152 A HN 1.022 nan 8.150 nan 0.000 0.443 153 A N -0.208 122.527 122.820 -0.142 0.000 1.908 153 A HA -0.086 4.231 4.320 -0.005 0.000 0.218 153 A C 2.168 179.598 177.584 -0.256 0.000 1.181 153 A CA 1.614 53.497 52.037 -0.256 0.000 0.627 153 A CB -0.613 18.055 19.000 -0.554 0.000 0.818 153 A HN 0.483 nan 8.150 nan 0.000 0.445 154 L N -0.735 120.348 121.223 -0.233 0.000 2.093 154 L HA -0.152 4.185 4.340 -0.005 0.000 0.208 154 L C 2.100 179.022 176.870 0.086 0.000 1.085 154 L CA 1.179 55.981 54.840 -0.063 0.000 0.755 154 L CB -0.605 41.433 42.059 -0.035 0.000 0.904 154 L HN 0.288 nan 8.230 nan 0.000 0.435 155 D N -0.030 120.387 120.400 0.029 0.000 2.097 155 D HA -0.149 4.489 4.640 -0.005 0.000 0.195 155 D C 2.376 178.702 176.300 0.043 0.000 0.989 155 D CA 1.008 55.029 54.000 0.036 0.000 0.827 155 D CB -0.100 40.704 40.800 0.007 0.000 0.966 155 D HN 0.131 nan 8.370 nan 0.000 0.456 156 R N 0.047 120.565 120.500 0.029 0.000 2.096 156 R HA -0.065 4.272 4.340 -0.005 0.000 0.235 156 R C 2.233 178.573 176.300 0.067 0.000 1.127 156 R CA 0.532 56.653 56.100 0.035 0.000 0.968 156 R CB -0.808 29.522 30.300 0.050 0.000 0.861 156 R HN 0.272 nan 8.270 nan 0.000 0.440 157 M N 0.782 120.453 119.600 0.119 0.000 2.086 157 M HA -0.135 4.342 4.480 -0.005 0.000 0.261 157 M C 2.354 178.870 176.300 0.360 0.000 1.067 157 M CA 1.692 57.123 55.300 0.218 0.000 1.116 157 M CB -0.239 32.368 32.600 0.011 0.000 1.348 157 M HN -0.036 nan 8.290 nan 0.000 0.407 158 R N -0.212 120.535 120.500 0.411 0.000 2.083 158 R HA -0.232 4.105 4.340 -0.005 0.000 0.237 158 R C 2.250 178.591 176.300 0.068 0.000 1.137 158 R CA 2.209 58.453 56.100 0.240 0.000 0.951 158 R CB -0.515 29.825 30.300 0.066 0.000 0.851 158 R HN 0.666 nan 8.270 nan 0.000 0.434 159 E N -0.884 119.321 120.200 0.009 0.000 2.058 159 E HA -0.162 4.185 4.350 -0.005 0.000 0.194 159 E C 1.820 178.306 176.600 -0.190 0.000 0.997 159 E CA 1.466 57.824 56.400 -0.069 0.000 0.801 159 E CB -0.337 29.323 29.700 -0.066 0.000 0.746 159 E HN 0.538 nan 8.360 nan 0.000 0.450 160 G N 0.604 109.166 108.800 -0.397 0.000 2.459 160 G HA2 -0.250 3.707 3.960 -0.005 0.000 0.217 160 G HA3 -0.250 3.707 3.960 -0.005 0.000 0.217 160 G C 1.669 176.264 174.900 -0.508 0.000 1.183 160 G CA 1.134 45.637 45.100 -0.994 0.000 0.776 160 G HN 0.253 nan 8.290 nan 0.000 0.552 161 V N 1.067 120.945 119.914 -0.060 0.000 2.343 161 V HA -0.127 3.990 4.120 -0.005 0.000 0.247 161 V C 2.493 178.652 176.094 0.109 0.000 1.051 161 V CA 2.099 64.519 62.300 0.200 0.000 1.036 161 V CB -0.369 31.685 31.823 0.386 0.000 0.654 161 V HN 0.235 nan 8.190 nan 0.000 0.451 162 D N -0.265 120.177 120.400 0.070 0.000 2.183 162 D HA -0.093 4.545 4.640 -0.005 0.000 0.203 162 D C 2.311 178.654 176.300 0.071 0.000 0.969 162 D CA 1.474 55.557 54.000 0.138 0.000 0.842 162 D CB -0.085 40.792 40.800 0.129 0.000 0.957 162 D HN 0.396 nan 8.370 nan 0.000 0.484 163 T N 0.435 114.974 114.554 -0.025 0.000 2.737 163 T HA -0.106 4.242 4.350 -0.005 0.000 0.265 163 T C 2.005 176.680 174.700 -0.042 0.000 1.038 163 T CA 1.446 63.513 62.100 -0.055 0.000 1.144 163 T CB -0.269 68.530 68.868 -0.115 0.000 0.866 163 T HN 0.160 nan 8.240 nan 0.000 0.434 164 A N 1.655 124.458 122.820 -0.028 0.000 1.883 164 A HA 0.036 4.354 4.320 -0.005 0.000 0.217 164 A C 2.653 180.253 177.584 0.026 0.000 1.186 164 A CA 2.096 54.144 52.037 0.019 0.000 0.624 164 A CB -1.236 17.813 19.000 0.081 0.000 0.822 164 A HN 0.520 nan 8.150 nan 0.000 0.444 165 A N -0.637 122.182 122.820 -0.001 0.000 1.858 165 A HA 0.114 4.431 4.320 -0.005 0.000 0.216 165 A C 2.480 179.898 177.584 -0.277 0.000 1.190 165 A CA 2.045 54.046 52.037 -0.061 0.000 0.617 165 A CB -1.507 17.518 19.000 0.042 0.000 0.827 165 A HN 0.813 nan 8.150 nan 0.000 0.443 166 G N -1.944 106.578 108.800 -0.463 0.000 2.422 166 G HA2 -0.275 3.682 3.960 -0.005 0.000 0.218 166 G HA3 -0.275 3.682 3.960 -0.005 0.000 0.218 166 G C 1.556 176.332 174.900 -0.207 0.000 1.146 166 G CA 1.305 46.087 45.100 -0.529 0.000 0.769 166 G HN 0.584 nan 8.290 nan 0.000 0.547 167 Y N 1.217 121.387 120.300 -0.217 0.000 2.145 167 Y HA -0.062 4.485 4.550 -0.005 0.000 0.286 167 Y C 2.592 178.374 175.900 -0.198 0.000 1.145 167 Y CA 1.271 59.262 58.100 -0.183 0.000 1.148 167 Y CB -0.214 38.157 38.460 -0.148 0.000 0.981 167 Y HN 0.182 nan 8.280 nan 0.000 0.507 168 I N 0.300 120.761 120.570 -0.182 0.000 2.118 168 I HA -0.403 3.764 4.170 -0.005 0.000 0.241 168 I C 2.444 178.391 176.117 -0.283 0.000 1.070 168 I CA 1.920 63.102 61.300 -0.197 0.000 1.327 168 I CB -0.443 37.546 38.000 -0.020 0.000 1.034 168 I HN 0.185 nan 8.210 nan 0.000 0.405 169 K N 0.411 120.678 120.400 -0.221 0.000 2.009 169 K HA -0.220 4.097 4.320 -0.005 0.000 0.210 169 K C 1.811 178.269 176.600 -0.236 0.000 1.049 169 K CA 1.875 58.049 56.287 -0.188 0.000 0.929 169 K CB -0.278 32.119 32.500 -0.171 0.000 0.714 169 K HN 0.268 nan 8.250 nan 0.000 0.440 170 D N 0.570 120.803 120.400 -0.278 0.000 2.149 170 D HA -0.135 4.502 4.640 -0.005 0.000 0.198 170 D C 1.577 177.649 176.300 -0.380 0.000 0.990 170 D CA 1.173 55.007 54.000 -0.277 0.000 0.839 170 D CB 0.089 40.756 40.800 -0.222 0.000 0.948 170 D HN 0.085 nan 8.370 nan 0.000 0.460 171 K N -0.613 119.415 120.400 -0.620 0.000 2.379 171 K HA 0.153 4.470 4.320 -0.005 0.000 0.194 171 K C 1.159 177.375 176.600 -0.640 0.000 1.031 171 K CA 0.557 56.356 56.287 -0.813 0.000 1.037 171 K CB 0.657 32.185 32.500 -1.621 0.000 0.824 171 K HN 0.144 nan 8.250 nan 0.000 0.516 172 G N 2.158 110.704 108.800 -0.424 0.000 2.221 172 G HA2 -0.267 3.690 3.960 -0.005 0.000 0.265 172 G HA3 -0.267 3.690 3.960 -0.005 0.000 0.265 172 G C -0.343 174.500 174.900 -0.094 0.000 1.041 172 G CA 0.053 45.025 45.100 -0.213 0.000 0.807 172 G HN 0.121 nan 8.290 nan 0.000 0.502 173 Y N -0.367 119.857 120.300 -0.127 0.000 2.326 173 Y HA 0.358 4.905 4.550 -0.004 0.000 0.333 173 Y C 1.011 176.873 175.900 -0.062 0.000 1.240 173 Y CA -1.369 56.677 58.100 -0.090 0.000 1.365 173 Y CB 0.690 39.084 38.460 -0.111 0.000 1.289 173 Y HN 0.248 nan 8.280 nan 0.000 0.548 174 N N 2.850 121.624 118.700 0.124 0.000 3.229 174 N HA 0.307 5.044 4.740 -0.005 0.000 0.275 174 N C -1.746 173.791 175.510 0.045 0.000 1.225 174 N CA 0.118 53.198 53.050 0.052 0.000 1.119 174 N CB -0.564 37.941 38.487 0.029 0.000 1.392 174 N HN 0.562 nan 8.380 nan 0.000 0.520 175 L N 1.282 122.543 121.223 0.064 0.000 2.422 175 L HA 0.559 4.897 4.340 -0.005 0.000 0.264 175 L C -0.129 176.800 176.870 0.098 0.000 0.984 175 L CA -0.898 53.988 54.840 0.078 0.000 0.819 175 L CB 2.395 44.512 42.059 0.097 0.000 1.330 175 L HN 0.237 nan 8.230 nan 0.000 0.410 176 R N 2.093 122.674 120.500 0.134 0.000 2.778 176 R HA 0.676 5.013 4.340 -0.005 0.000 0.277 176 R C -1.051 175.451 176.300 0.338 0.000 0.977 176 R CA -0.879 55.363 56.100 0.237 0.000 0.950 176 R CB 2.606 33.004 30.300 0.162 0.000 1.165 176 R HN 0.450 nan 8.270 nan 0.000 0.474 177 I N 1.442 122.238 120.570 0.377 0.000 2.385 177 I HA 0.370 4.537 4.170 -0.005 0.000 0.294 177 I C -0.111 176.174 176.117 0.280 0.000 0.988 177 I CA -0.335 61.170 61.300 0.341 0.000 1.265 177 I CB 1.783 39.960 38.000 0.295 0.000 1.388 177 I HN 0.577 nan 8.210 nan 0.000 0.480 178 A N 7.697 130.644 122.820 0.212 0.000 2.319 178 A HA 0.719 5.037 4.320 -0.005 0.000 0.310 178 A C -0.704 176.936 177.584 0.093 0.000 1.152 178 A CA -0.564 51.539 52.037 0.109 0.000 0.783 178 A CB 0.724 19.819 19.000 0.158 0.000 1.184 178 A HN 0.651 nan 8.150 nan 0.000 0.474 179 L N 1.676 122.948 121.223 0.082 0.000 2.326 179 L HA 0.457 4.794 4.340 -0.005 0.000 0.278 179 L C 0.498 177.444 176.870 0.126 0.000 1.092 179 L CA -0.259 54.648 54.840 0.112 0.000 0.810 179 L CB 1.279 43.416 42.059 0.130 0.000 1.153 179 L HN 0.824 nan 8.230 nan 0.000 0.439 180 E N 4.786 125.088 120.200 0.169 0.000 2.114 180 E HA 0.368 4.715 4.350 -0.005 0.000 0.266 180 E C -2.468 174.322 176.600 0.315 0.000 0.896 180 E CA -1.951 54.597 56.400 0.248 0.000 0.750 180 E CB 1.593 31.459 29.700 0.278 0.000 1.121 180 E HN 0.281 nan 8.360 nan 0.000 0.413 181 P HA 0.226 nan 4.420 nan 0.000 0.277 181 P C -1.345 176.113 177.300 0.263 0.000 1.240 181 P CA -0.383 62.842 63.100 0.207 0.000 0.798 181 P CB 0.777 32.583 31.700 0.177 0.000 0.979 182 K N 2.593 123.046 120.400 0.088 0.000 2.575 182 K HA 0.220 4.537 4.320 -0.005 0.000 0.255 182 K C -2.410 174.127 176.600 -0.104 0.000 0.953 182 K CA -1.570 54.660 56.287 -0.095 0.000 0.840 182 K CB 2.138 34.499 32.500 -0.231 0.000 1.303 182 K HN 0.113 nan 8.250 nan 0.000 0.438 183 P HA -0.121 nan 4.420 nan 0.000 0.218 183 P C -0.529 176.693 177.300 -0.131 0.000 1.152 183 P CA 1.019 64.058 63.100 -0.102 0.000 0.826 183 P CB 0.101 31.768 31.700 -0.056 0.000 0.790 184 N N -1.409 117.217 118.700 -0.123 0.000 3.020 184 N HA 0.101 4.838 4.740 -0.005 0.000 0.248 184 N C -1.306 174.147 175.510 -0.095 0.000 1.480 184 N CA -0.531 52.444 53.050 -0.125 0.000 0.874 184 N CB 1.627 40.056 38.487 -0.097 0.000 1.433 184 N HN -0.082 nan 8.380 nan 0.000 0.530 185 E N -0.075 120.075 120.200 -0.084 0.000 7.387 185 E HA -0.094 4.253 4.350 -0.005 0.000 0.318 185 E C -2.049 174.553 176.600 0.002 0.000 0.824 185 E CA -0.179 56.200 56.400 -0.034 0.000 1.347 185 E CB 0.205 29.912 29.700 0.012 0.000 0.927 185 E HN 0.584 nan 8.360 nan 0.000 0.269 186 P HA -0.051 nan 4.420 nan 0.000 0.229 186 P C 0.249 177.487 177.300 -0.102 0.000 1.160 186 P CA 0.698 63.770 63.100 -0.046 0.000 0.777 186 P CB 0.244 31.930 31.700 -0.023 0.000 0.814 187 R N -0.159 120.241 120.500 -0.167 0.000 2.500 187 R HA 0.380 4.717 4.340 -0.005 0.000 0.275 187 R C 1.960 178.143 176.300 -0.196 0.000 1.051 187 R CA -0.089 55.886 56.100 -0.207 0.000 1.088 187 R CB -0.795 29.332 30.300 -0.290 0.000 1.063 187 R HN -0.011 nan 8.270 nan 0.000 0.511 188 G N 0.861 109.531 108.800 -0.218 0.000 2.446 188 G HA2 -0.153 3.804 3.960 -0.005 0.000 0.217 188 G HA3 -0.153 3.804 3.960 -0.005 0.000 0.217 188 G C -0.146 174.642 174.900 -0.187 0.000 1.168 188 G CA 0.815 45.797 45.100 -0.196 0.000 0.771 188 G HN 0.479 nan 8.290 nan 0.000 0.551 189 D N -0.362 119.898 120.400 -0.234 0.000 2.757 189 D HA 0.470 5.108 4.640 -0.005 0.000 0.249 189 D C -0.675 175.404 176.300 -0.368 0.000 1.168 189 D CA -0.317 53.540 54.000 -0.239 0.000 0.870 189 D CB 2.339 43.025 40.800 -0.190 0.000 1.411 189 D HN 0.047 nan 8.370 nan 0.000 0.525 190 I N 1.761 122.130 120.570 -0.335 0.000 2.498 190 I HA 0.299 4.466 4.170 -0.005 0.000 0.301 190 I C 0.049 175.961 176.117 -0.341 0.000 0.984 190 I CA -0.797 60.250 61.300 -0.422 0.000 1.204 190 I CB 0.985 38.779 38.000 -0.343 0.000 1.362 190 I HN 0.110 nan 8.210 nan 0.000 0.471 191 F N 4.878 124.711 119.950 -0.195 0.000 2.450 191 F HA 0.288 4.812 4.527 -0.004 0.000 0.339 191 F C 0.743 176.420 175.800 -0.205 0.000 1.146 191 F CA -0.771 57.118 58.000 -0.185 0.000 1.267 191 F CB 0.092 38.989 39.000 -0.171 0.000 1.178 191 F HN 0.242 nan 8.300 nan 0.000 0.585 192 L N 1.856 123.090 121.223 0.019 0.000 3.746 192 L HA -0.199 4.138 4.340 -0.005 0.000 0.542 192 L C -1.830 175.011 176.870 -0.048 0.000 1.268 192 L CA -0.417 54.420 54.840 -0.005 0.000 0.818 192 L CB -1.290 40.738 42.059 -0.051 0.000 1.472 192 L HN 0.479 nan 8.230 nan 0.000 0.843 193 P HA -0.046 nan 4.420 nan 0.000 0.233 193 P C 0.747 178.033 177.300 -0.024 0.000 1.167 193 P CA 1.521 64.533 63.100 -0.147 0.000 0.770 193 P CB 0.313 31.864 31.700 -0.249 0.000 0.837 194 T N -5.312 109.302 114.554 0.100 0.000 2.838 194 T HA 0.348 4.696 4.350 -0.005 0.000 0.292 194 T C 1.066 175.904 174.700 0.229 0.000 1.113 194 T CA -0.653 61.570 62.100 0.204 0.000 1.008 194 T CB 1.235 70.264 68.868 0.269 0.000 1.259 194 T HN -0.298 nan 8.240 nan 0.000 0.520 195 V N 1.375 121.407 119.914 0.197 0.000 2.287 195 V HA -0.042 4.075 4.120 -0.005 0.000 0.248 195 V C 2.924 179.103 176.094 0.143 0.000 1.053 195 V CA 2.750 65.145 62.300 0.157 0.000 1.027 195 V CB -1.534 30.364 31.823 0.126 0.000 0.646 195 V HN 1.101 nan 8.190 nan 0.000 0.447 196 G N -0.705 108.172 108.800 0.128 0.000 2.553 196 G HA2 -0.337 3.620 3.960 -0.005 0.000 0.218 196 G HA3 -0.337 3.620 3.960 -0.005 0.000 0.218 196 G C 1.273 176.177 174.900 0.006 0.000 1.195 196 G CA 1.568 46.689 45.100 0.035 0.000 0.779 196 G HN 0.646 nan 8.290 nan 0.000 0.577 197 H N 0.200 119.320 119.070 0.082 0.000 2.353 197 H HA 0.032 4.585 4.556 -0.005 0.000 0.300 197 H C 2.809 178.208 175.328 0.118 0.000 1.090 197 H CA 1.273 57.374 56.048 0.089 0.000 1.327 197 H CB -0.595 29.208 29.762 0.068 0.000 1.383 197 H HN 0.385 nan 8.280 nan 0.000 0.508 198 G N 0.352 109.290 108.800 0.230 0.000 2.402 198 G HA2 -0.186 3.771 3.960 -0.005 0.000 0.216 198 G HA3 -0.186 3.771 3.960 -0.005 0.000 0.216 198 G C 1.685 176.702 174.900 0.196 0.000 1.162 198 G CA 0.688 45.909 45.100 0.201 0.000 0.777 198 G HN 0.287 nan 8.290 nan 0.000 0.539 199 L N 0.620 121.923 121.223 0.133 0.000 2.017 199 L HA -0.093 4.244 4.340 -0.005 0.000 0.208 199 L C 3.439 180.364 176.870 0.090 0.000 1.073 199 L CA 1.104 55.999 54.840 0.093 0.000 0.745 199 L CB -0.399 41.709 42.059 0.081 0.000 0.894 199 L HN 0.323 nan 8.230 nan 0.000 0.432 200 A N -0.125 122.753 122.820 0.097 0.000 1.858 200 A HA -0.293 4.024 4.320 -0.005 0.000 0.216 200 A C 2.169 179.823 177.584 0.118 0.000 1.190 200 A CA 1.732 53.817 52.037 0.080 0.000 0.617 200 A CB -0.970 18.059 19.000 0.049 0.000 0.827 200 A HN 0.403 nan 8.150 nan 0.000 0.443 201 F N 0.831 120.802 119.950 0.035 0.000 2.091 201 F HA -0.215 4.310 4.527 -0.004 0.000 0.299 201 F C 1.935 177.751 175.800 0.026 0.000 1.103 201 F CA 1.851 59.873 58.000 0.037 0.000 1.228 201 F CB -0.357 38.678 39.000 0.059 0.000 0.984 201 F HN 0.197 nan 8.300 nan 0.000 0.477 202 I N 0.361 120.930 120.570 -0.000 0.000 2.264 202 I HA -0.278 3.889 4.170 -0.005 0.000 0.248 202 I C 1.997 178.022 176.117 -0.153 0.000 1.111 202 I CA 1.296 62.530 61.300 -0.111 0.000 1.382 202 I CB -0.555 37.441 38.000 -0.006 0.000 1.060 202 I HN 0.128 nan 8.210 nan 0.000 0.418 203 E N 0.440 120.581 120.200 -0.098 0.000 2.409 203 E HA -0.153 4.194 4.350 -0.005 0.000 0.198 203 E C 1.714 178.239 176.600 -0.125 0.000 1.024 203 E CA 0.678 57.027 56.400 -0.086 0.000 0.861 203 E CB -0.124 29.552 29.700 -0.040 0.000 0.788 203 E HN 0.544 nan 8.360 nan 0.000 0.521 204 Q N -0.272 119.408 119.800 -0.199 0.000 2.319 204 Q HA 0.206 4.543 4.340 -0.005 0.000 0.202 204 Q C 0.731 176.574 176.000 -0.261 0.000 0.896 204 Q CA -0.006 55.672 55.803 -0.209 0.000 0.942 204 Q CB 0.586 29.208 28.738 -0.193 0.000 1.083 204 Q HN 0.276 nan 8.270 nan 0.000 0.510 205 L N 0.875 121.919 121.223 -0.297 0.000 2.375 205 L HA 0.157 4.495 4.340 -0.005 0.000 0.271 205 L C 1.808 178.562 176.870 -0.193 0.000 1.107 205 L CA -0.174 54.513 54.840 -0.255 0.000 0.806 205 L CB 0.833 42.754 42.059 -0.230 0.000 1.146 205 L HN 0.113 nan 8.230 nan 0.000 0.447 206 E N 1.161 121.231 120.200 -0.217 0.000 2.046 206 E HA -0.158 4.189 4.350 -0.005 0.000 0.190 206 E C 0.669 176.979 176.600 -0.484 0.000 0.982 206 E CA 1.012 57.199 56.400 -0.354 0.000 0.800 206 E CB 0.262 29.706 29.700 -0.426 0.000 0.756 206 E HN 0.596 nan 8.360 nan 0.000 0.449 207 H N -0.860 118.187 119.070 -0.039 0.000 2.503 207 H HA 0.193 4.746 4.556 -0.005 0.000 0.296 207 H C 1.311 176.640 175.328 0.002 0.000 1.097 207 H CA 0.448 56.489 56.048 -0.012 0.000 1.055 207 H CB 0.636 30.401 29.762 0.004 0.000 1.580 207 H HN 0.280 nan 8.280 nan 0.000 0.546 208 G N 1.469 110.285 108.800 0.027 0.000 2.485 208 G HA2 -0.302 3.655 3.960 -0.005 0.000 0.221 208 G HA3 -0.302 3.655 3.960 -0.005 0.000 0.221 208 G C 1.526 176.469 174.900 0.071 0.000 1.115 208 G CA 0.962 46.073 45.100 0.018 0.000 0.751 208 G HN 0.531 nan 8.290 nan 0.000 0.567 209 D N 1.330 121.784 120.400 0.089 0.000 2.221 209 D HA -0.177 4.460 4.640 -0.005 0.000 0.204 209 D C 2.184 178.602 176.300 0.198 0.000 0.982 209 D CA 1.278 55.349 54.000 0.118 0.000 0.857 209 D CB -0.343 40.507 40.800 0.082 0.000 0.934 209 D HN 0.631 nan 8.370 nan 0.000 0.475 210 I N -2.234 118.465 120.570 0.216 0.000 4.025 210 I HA 0.266 4.433 4.170 -0.005 0.000 0.336 210 I C -0.448 175.910 176.117 0.401 0.000 1.390 210 I CA -0.635 60.838 61.300 0.288 0.000 1.099 210 I CB 0.849 38.955 38.000 0.177 0.000 1.049 210 I HN -0.307 nan 8.210 nan 0.000 0.394 211 V N 2.083 122.148 119.914 0.252 0.000 2.417 211 V HA 0.866 4.983 4.120 -0.005 0.000 0.291 211 V C 0.598 176.498 176.094 -0.323 0.000 1.024 211 V CA -0.131 62.213 62.300 0.074 0.000 0.861 211 V CB 0.894 32.770 31.823 0.089 0.000 0.985 211 V HN 0.441 nan 8.190 nan 0.000 0.436 212 G N 3.928 112.218 108.800 -0.850 0.000 3.166 212 G HA2 0.788 4.745 3.960 -0.005 0.000 0.267 212 G HA3 0.788 4.745 3.960 -0.005 0.000 0.267 212 G C -1.353 173.212 174.900 -0.559 0.000 1.256 212 G CA -0.703 43.573 45.100 -1.373 0.000 0.859 212 G HN 0.497 nan 8.290 nan 0.000 0.590 213 L N -0.439 120.570 121.223 -0.356 0.000 2.309 213 L HA 0.529 4.866 4.340 -0.005 0.000 0.261 213 L C -1.054 175.853 176.870 0.062 0.000 1.021 213 L CA -0.914 53.890 54.840 -0.061 0.000 0.823 213 L CB 2.414 44.475 42.059 0.004 0.000 1.366 213 L HN 0.591 nan 8.230 nan 0.000 0.423 214 N N 1.361 120.128 118.700 0.112 0.000 2.790 214 N HA 0.346 5.083 4.740 -0.005 0.000 0.256 214 N C -2.762 172.849 175.510 0.169 0.000 1.409 214 N CA -1.386 51.766 53.050 0.170 0.000 0.799 214 N CB 1.165 39.757 38.487 0.174 0.000 1.170 214 N HN 0.130 nan 8.380 nan 0.000 0.507 215 P HA 0.101 nan 4.420 nan 0.000 0.271 215 P C -0.954 176.495 177.300 0.247 0.000 1.218 215 P CA 0.106 63.354 63.100 0.246 0.000 0.780 215 P CB 0.698 32.550 31.700 0.255 0.000 0.901 216 E N 0.816 121.108 120.200 0.153 0.000 2.224 216 E HA 0.220 4.567 4.350 -0.005 0.000 0.265 216 E C 0.343 176.693 176.600 -0.417 0.000 0.878 216 E CA -0.484 55.819 56.400 -0.162 0.000 0.759 216 E CB 0.830 30.208 29.700 -0.537 0.000 1.164 216 E HN 0.251 nan 8.360 nan 0.000 0.414 217 T N 2.991 116.984 114.554 -0.935 0.000 2.565 217 T HA -0.250 4.097 4.350 -0.005 0.000 0.265 217 T C 1.609 175.944 174.700 -0.609 0.000 1.082 217 T CA 1.914 63.145 62.100 -1.450 0.000 1.173 217 T CB -0.578 67.831 68.868 -0.765 0.000 0.864 217 T HN 0.751 nan 8.240 nan 0.000 0.425 218 G N 0.456 109.049 108.800 -0.345 0.000 2.442 218 G HA2 -0.267 3.690 3.960 -0.005 0.000 0.219 218 G HA3 -0.267 3.690 3.960 -0.005 0.000 0.219 218 G C 1.237 176.132 174.900 -0.009 0.000 1.141 218 G CA 1.110 46.112 45.100 -0.163 0.000 0.763 218 G HN 0.685 nan 8.290 nan 0.000 0.554 219 H N 0.100 119.112 119.070 -0.097 0.000 2.326 219 H HA -0.011 4.542 4.556 -0.005 0.000 0.301 219 H C 2.597 177.937 175.328 0.020 0.000 1.081 219 H CA 0.921 56.957 56.048 -0.019 0.000 1.334 219 H CB 0.270 30.049 29.762 0.028 0.000 1.385 219 H HN 0.275 nan 8.280 nan 0.000 0.504 220 E N 1.141 121.450 120.200 0.182 0.000 2.150 220 E HA -0.147 4.200 4.350 -0.005 0.000 0.193 220 E C 2.024 178.692 176.600 0.112 0.000 0.985 220 E CA 0.727 57.239 56.400 0.187 0.000 0.814 220 E CB -0.166 29.729 29.700 0.325 0.000 0.752 220 E HN 0.645 nan 8.360 nan 0.000 0.466 221 Q N -0.057 119.774 119.800 0.053 0.000 2.364 221 Q HA 0.019 4.356 4.340 -0.005 0.000 0.207 221 Q C 1.994 177.999 176.000 0.007 0.000 0.970 221 Q CA 0.702 56.515 55.803 0.017 0.000 0.888 221 Q CB -0.176 28.547 28.738 -0.025 0.000 0.951 221 Q HN 0.288 nan 8.270 nan 0.000 0.469 222 M N -0.574 119.035 119.600 0.016 0.000 2.476 222 M HA -0.034 4.443 4.480 -0.005 0.000 0.262 222 M C 1.597 177.901 176.300 0.007 0.000 1.079 222 M CA 0.829 56.130 55.300 0.002 0.000 1.104 222 M CB 0.247 32.848 32.600 0.002 0.000 1.409 222 M HN 0.134 nan 8.290 nan 0.000 0.467 223 A N -0.441 122.394 122.820 0.024 0.000 2.430 223 A HA 0.498 4.815 4.320 -0.005 0.000 0.243 223 A C 1.476 179.075 177.584 0.025 0.000 1.254 223 A CA 0.406 52.458 52.037 0.025 0.000 0.914 223 A CB -0.430 18.594 19.000 0.040 0.000 0.998 223 A HN 0.555 nan 8.150 nan 0.000 0.515 224 G N -0.233 108.578 108.800 0.018 0.000 2.198 224 G HA2 -0.233 3.724 3.960 -0.005 0.000 0.260 224 G HA3 -0.233 3.724 3.960 -0.005 0.000 0.260 224 G C 0.125 175.031 174.900 0.010 0.000 1.025 224 G CA 0.604 45.709 45.100 0.008 0.000 0.769 224 G HN 0.466 nan 8.290 nan 0.000 0.507 225 L N -0.364 120.880 121.223 0.034 0.000 2.456 225 L HA 0.359 4.696 4.340 -0.005 0.000 0.257 225 L C 0.852 177.739 176.870 0.029 0.000 1.162 225 L CA -0.966 53.894 54.840 0.035 0.000 0.808 225 L CB 0.620 42.726 42.059 0.078 0.000 1.136 225 L HN 0.150 nan 8.230 nan 0.000 0.466 226 N N 0.764 119.443 118.700 -0.036 0.000 2.406 226 N HA 0.000 4.738 4.740 -0.005 0.000 0.251 226 N C 0.483 176.036 175.510 0.072 0.000 1.069 226 N CA -0.028 52.967 53.050 -0.091 0.000 0.947 226 N CB 0.698 38.887 38.487 -0.497 0.000 1.111 226 N HN 0.499 nan 8.380 nan 0.000 0.497 227 F N 3.622 123.576 119.950 0.006 0.000 2.171 227 F HA -0.133 4.391 4.527 -0.004 0.000 0.300 227 F C 1.953 177.806 175.800 0.088 0.000 1.090 227 F CA 1.454 59.488 58.000 0.056 0.000 1.293 227 F CB -0.237 38.802 39.000 0.065 0.000 1.013 227 F HN 0.427 nan 8.300 nan 0.000 0.486 228 T N -0.919 113.666 114.554 0.051 0.000 2.777 228 T HA -0.194 4.153 4.350 -0.005 0.000 0.266 228 T C 1.795 176.536 174.700 0.069 0.000 1.040 228 T CA 1.761 63.870 62.100 0.016 0.000 1.141 228 T CB -0.668 68.287 68.868 0.145 0.000 0.868 228 T HN 0.488 nan 8.240 nan 0.000 0.444 229 H N 0.339 119.373 119.070 -0.060 0.000 2.319 229 H HA -0.052 4.501 4.556 -0.005 0.000 0.299 229 H C 2.743 178.029 175.328 -0.070 0.000 1.092 229 H CA 0.866 56.878 56.048 -0.060 0.000 1.302 229 H CB -0.387 29.341 29.762 -0.057 0.000 1.373 229 H HN 0.432 nan 8.280 nan 0.000 0.497 230 G N 1.726 110.560 108.800 0.057 0.000 2.433 230 G HA2 -0.241 3.717 3.960 -0.005 0.000 0.216 230 G HA3 -0.241 3.717 3.960 -0.005 0.000 0.216 230 G C 1.808 176.653 174.900 -0.090 0.000 1.186 230 G CA 1.219 46.315 45.100 -0.006 0.000 0.779 230 G HN 0.535 nan 8.290 nan 0.000 0.543 231 I N -0.862 119.539 120.570 -0.282 0.000 2.394 231 I HA 0.093 4.260 4.170 -0.005 0.000 0.251 231 I C 2.806 178.902 176.117 -0.034 0.000 1.136 231 I CA 1.344 62.491 61.300 -0.254 0.000 1.425 231 I CB -0.433 37.262 38.000 -0.508 0.000 1.079 231 I HN 0.154 nan 8.210 nan 0.000 0.425 232 A N 1.053 123.899 122.820 0.043 0.000 1.883 232 A HA -0.292 4.025 4.320 -0.005 0.000 0.217 232 A C 2.485 180.183 177.584 0.190 0.000 1.186 232 A CA 2.196 54.370 52.037 0.228 0.000 0.624 232 A CB -0.925 18.190 19.000 0.192 0.000 0.822 232 A HN 0.664 nan 8.150 nan 0.000 0.444 233 Q N -0.853 118.998 119.800 0.084 0.000 2.119 233 Q HA -0.087 4.250 4.340 -0.005 0.000 0.201 233 Q C 2.210 178.350 176.000 0.232 0.000 0.972 233 Q CA 1.287 57.170 55.803 0.132 0.000 0.847 233 Q CB -0.301 28.458 28.738 0.035 0.000 0.903 233 Q HN 0.640 nan 8.270 nan 0.000 0.433 234 A N 0.962 123.868 122.820 0.144 0.000 1.858 234 A HA -0.183 4.135 4.320 -0.005 0.000 0.216 234 A C 2.034 179.726 177.584 0.181 0.000 1.190 234 A CA 1.021 53.136 52.037 0.129 0.000 0.617 234 A CB -0.877 18.162 19.000 0.064 0.000 0.827 234 A HN 0.482 nan 8.150 nan 0.000 0.443 235 L N -2.031 119.318 121.223 0.211 0.000 1.971 235 L HA -0.245 4.092 4.340 -0.005 0.000 0.215 235 L C 2.535 179.576 176.870 0.285 0.000 1.072 235 L CA 2.396 57.401 54.840 0.274 0.000 0.758 235 L CB -0.491 41.769 42.059 0.334 0.000 0.889 235 L HN 0.797 nan 8.230 nan 0.000 0.433 236 W N 0.539 121.892 121.300 0.088 0.000 2.325 236 W HA -0.291 4.367 4.660 -0.004 0.000 0.299 236 W C 2.218 178.746 176.519 0.015 0.000 1.215 236 W CA 2.057 59.400 57.345 -0.004 0.000 1.244 236 W CB -0.157 29.249 29.460 -0.089 0.000 1.140 236 W HN 0.192 nan 8.180 nan 0.000 0.523 237 A N -0.228 122.639 122.820 0.079 0.000 2.206 237 A HA -0.000 4.317 4.320 -0.005 0.000 0.211 237 A C 0.955 178.520 177.584 -0.032 0.000 1.158 237 A CA 1.135 53.126 52.037 -0.077 0.000 0.761 237 A CB -0.557 18.493 19.000 0.084 0.000 0.801 237 A HN 0.445 nan 8.150 nan 0.000 0.473 238 E N -1.735 118.493 120.200 0.047 0.000 2.553 238 E HA -0.164 4.183 4.350 -0.005 0.000 0.264 238 E C -0.181 176.561 176.600 0.237 0.000 1.068 238 E CA 0.567 57.038 56.400 0.117 0.000 0.774 238 E CB -0.645 29.087 29.700 0.053 0.000 1.349 238 E HN 0.444 nan 8.360 nan 0.000 0.404 239 K N -0.133 120.392 120.400 0.208 0.000 2.447 239 K HA 0.156 4.473 4.320 -0.005 0.000 0.205 239 K C 0.129 176.826 176.600 0.162 0.000 1.059 239 K CA -0.287 56.081 56.287 0.135 0.000 1.065 239 K CB 0.462 32.951 32.500 -0.019 0.000 0.885 239 K HN 0.079 nan 8.250 nan 0.000 0.545 240 L N 2.102 123.502 121.223 0.296 0.000 2.375 240 L HA 0.227 4.564 4.340 -0.005 0.000 0.276 240 L C 0.240 177.431 176.870 0.534 0.000 1.162 240 L CA 0.112 55.110 54.840 0.263 0.000 0.991 240 L CB -0.360 41.771 42.059 0.121 0.000 1.315 240 L HN -0.107 nan 8.230 nan 0.000 0.431 241 F N 2.456 122.535 119.950 0.215 0.000 2.473 241 F HA 0.205 4.729 4.527 -0.005 0.000 0.294 241 F C 1.234 177.264 175.800 0.383 0.000 1.103 241 F CA 0.101 58.259 58.000 0.263 0.000 1.442 241 F CB -0.439 38.674 39.000 0.189 0.000 1.097 241 F HN 0.554 nan 8.300 nan 0.000 0.547 242 H N -1.768 117.523 119.070 0.369 0.000 2.932 242 H HA 0.489 5.043 4.556 -0.005 0.000 0.307 242 H C -1.537 173.823 175.328 0.052 0.000 1.391 242 H CA -0.769 55.431 56.048 0.253 0.000 1.130 242 H CB 1.821 31.682 29.762 0.166 0.000 1.836 242 H HN -0.056 nan 8.280 nan 0.000 0.522 243 I N 1.624 122.094 120.570 -0.167 0.000 2.841 243 I HA 0.189 4.356 4.170 -0.005 0.000 0.298 243 I C -1.580 174.515 176.117 -0.035 0.000 1.304 243 I CA -0.584 60.657 61.300 -0.099 0.000 1.019 243 I CB 2.244 40.061 38.000 -0.306 0.000 1.282 243 I HN 0.440 nan 8.210 nan 0.000 0.432 244 D N 7.258 127.688 120.400 0.051 0.000 2.408 244 D HA 0.527 5.164 4.640 -0.005 0.000 0.243 244 D C -0.954 175.281 176.300 -0.108 0.000 1.075 244 D CA 0.058 54.070 54.000 0.020 0.000 0.832 244 D CB 2.058 42.891 40.800 0.056 0.000 1.162 244 D HN 0.295 nan 8.370 nan 0.000 0.515 245 L N 3.351 124.447 121.223 -0.211 0.000 2.307 245 L HA 0.542 4.879 4.340 -0.005 0.000 0.284 245 L C 0.321 177.236 176.870 0.076 0.000 1.023 245 L CA -0.681 54.050 54.840 -0.182 0.000 0.810 245 L CB 0.951 42.667 42.059 -0.572 0.000 1.231 245 L HN 0.417 nan 8.230 nan 0.000 0.423 246 N N 1.651 120.474 118.700 0.204 0.000 3.441 246 N HA 0.572 5.309 4.740 -0.005 0.000 0.313 246 N C -1.060 174.532 175.510 0.137 0.000 1.526 246 N CA -0.479 52.680 53.050 0.182 0.000 0.871 246 N CB 1.146 39.664 38.487 0.053 0.000 1.779 246 N HN 0.508 nan 8.380 nan 0.000 0.529 247 G N -1.460 107.353 108.800 0.021 0.000 2.612 247 G HA2 0.576 4.533 3.960 -0.005 0.000 0.298 247 G HA3 0.576 4.533 3.960 -0.005 0.000 0.298 247 G C -1.843 173.017 174.900 -0.067 0.000 1.336 247 G CA -0.336 44.742 45.100 -0.037 0.000 0.953 247 G HN 0.659 nan 8.290 nan 0.000 0.482 248 Q N -0.032 119.718 119.800 -0.083 0.000 2.268 248 Q HA 0.460 4.797 4.340 -0.005 0.000 0.266 248 Q C -0.931 175.015 176.000 -0.089 0.000 1.006 248 Q CA -0.517 55.221 55.803 -0.108 0.000 0.824 248 Q CB 1.531 30.201 28.738 -0.114 0.000 1.306 248 Q HN 0.521 nan 8.270 nan 0.000 0.424 249 R N 2.670 123.112 120.500 -0.097 0.000 2.471 249 R HA 0.697 5.034 4.340 -0.005 0.000 0.292 249 R C -0.211 176.045 176.300 -0.074 0.000 1.192 249 R CA 0.078 56.136 56.100 -0.069 0.000 1.257 249 R CB 0.792 31.061 30.300 -0.052 0.000 1.130 249 R HN 0.947 nan 8.270 nan 0.000 0.558 250 G N 1.961 110.724 108.800 -0.062 0.000 2.712 250 G HA2 -0.222 3.735 3.960 -0.005 0.000 0.683 250 G HA3 -0.222 3.735 3.960 -0.005 0.000 0.683 250 G C -0.442 174.421 174.900 -0.063 0.000 1.320 250 G CA -1.083 43.985 45.100 -0.053 0.000 0.847 250 G HN 0.452 nan 8.290 nan 0.000 0.553 251 I N 2.200 122.747 120.570 -0.039 0.000 2.294 251 I HA 0.431 4.598 4.170 -0.005 0.000 0.295 251 I C 0.807 176.910 176.117 -0.023 0.000 1.098 251 I CA 0.218 61.501 61.300 -0.029 0.000 1.277 251 I CB 0.152 38.145 38.000 -0.012 0.000 1.434 251 I HN 0.787 nan 8.210 nan 0.000 0.498 252 K N 4.892 125.266 120.400 -0.043 0.000 2.491 252 K HA 0.328 4.645 4.320 -0.005 0.000 0.275 252 K C -0.803 175.781 176.600 -0.026 0.000 0.982 252 K CA -1.061 55.227 56.287 0.002 0.000 0.794 252 K CB 0.543 33.040 32.500 -0.005 0.000 1.488 252 K HN 0.167 nan 8.250 nan 0.000 0.360 253 Y N 0.475 120.783 120.300 0.013 0.000 2.709 253 Y HA 0.111 4.658 4.550 -0.005 0.000 0.348 253 Y C 0.100 176.001 175.900 0.003 0.000 1.267 253 Y CA -0.410 57.697 58.100 0.012 0.000 1.486 253 Y CB -0.048 38.432 38.460 0.033 0.000 1.356 253 Y HN 0.616 nan 8.280 nan 0.000 0.639 254 D N 2.202 122.605 120.400 0.005 0.000 2.389 254 D HA -0.006 4.632 4.640 -0.005 0.000 0.263 254 D C 0.381 176.586 176.300 -0.158 0.000 1.255 254 D CA 0.413 54.374 54.000 -0.066 0.000 0.914 254 D CB 0.765 41.578 40.800 0.023 0.000 1.116 254 D HN 0.731 nan 8.370 nan 0.000 0.502 255 Q N 2.012 121.623 119.800 -0.315 0.000 2.163 255 Q HA -0.037 4.300 4.340 -0.005 0.000 0.198 255 Q C -0.115 175.806 176.000 -0.132 0.000 0.954 255 Q CA 0.402 56.049 55.803 -0.259 0.000 0.851 255 Q CB 0.292 28.849 28.738 -0.303 0.000 0.928 255 Q HN 0.555 nan 8.270 nan 0.000 0.459 256 D N 0.766 121.094 120.400 -0.121 0.000 2.697 256 D HA -0.164 4.473 4.640 -0.005 0.000 0.238 256 D C -0.674 175.617 176.300 -0.016 0.000 1.152 256 D CA 0.694 54.642 54.000 -0.087 0.000 0.666 256 D CB -1.305 39.406 40.800 -0.149 0.000 1.037 256 D HN 0.234 nan 8.370 nan 0.000 0.423 257 L N -0.943 120.279 121.223 -0.002 0.000 2.479 257 L HA 0.307 4.644 4.340 -0.005 0.000 0.248 257 L C 1.455 178.350 176.870 0.041 0.000 1.205 257 L CA -0.881 53.981 54.840 0.038 0.000 0.817 257 L CB 0.292 42.367 42.059 0.027 0.000 1.162 257 L HN -0.166 nan 8.230 nan 0.000 0.486 258 V N 0.519 120.369 119.914 -0.107 0.000 2.999 258 V HA -0.119 3.998 4.120 -0.005 0.000 0.307 258 V C 0.157 176.118 176.094 -0.222 0.000 1.084 258 V CA -0.007 62.078 62.300 -0.358 0.000 1.155 258 V CB 0.621 31.940 31.823 -0.840 0.000 0.975 258 V HN 0.360 nan 8.190 nan 0.000 0.490 259 F N 3.580 123.358 119.950 -0.287 0.000 2.578 259 F HA 0.486 5.010 4.527 -0.005 0.000 0.381 259 F C 1.185 176.943 175.800 -0.069 0.000 1.069 259 F CA 0.818 58.761 58.000 -0.095 0.000 1.231 259 F CB 0.265 39.303 39.000 0.064 0.000 1.086 259 F HN 0.756 nan 8.300 nan 0.000 0.564 260 G N 4.366 112.761 108.800 -0.675 0.000 2.194 260 G HA2 -0.315 3.642 3.960 -0.005 0.000 0.236 260 G HA3 -0.315 3.642 3.960 -0.005 0.000 0.236 260 G C 0.848 175.714 174.900 -0.056 0.000 0.987 260 G CA 0.313 45.152 45.100 -0.436 0.000 0.635 260 G HN 0.832 nan 8.290 nan 0.000 0.520 261 H N 0.489 119.446 119.070 -0.189 0.000 2.551 261 H HA 0.376 4.929 4.556 -0.005 0.000 0.271 261 H C 1.957 177.224 175.328 -0.101 0.000 0.984 261 H CA 0.036 56.015 56.048 -0.115 0.000 1.164 261 H CB 0.700 30.420 29.762 -0.070 0.000 1.437 261 H HN 0.488 nan 8.280 nan 0.000 0.550 262 G N 0.252 109.045 108.800 -0.013 0.000 3.392 262 G HA2 -0.073 3.884 3.960 -0.005 0.000 0.188 262 G HA3 -0.073 3.884 3.960 -0.005 0.000 0.188 262 G C -0.403 174.458 174.900 -0.065 0.000 1.485 262 G CA -0.333 44.739 45.100 -0.046 0.000 0.943 262 G HN 0.118 nan 8.290 nan 0.000 0.627 263 D N 0.763 121.124 120.400 -0.065 0.000 2.367 263 D HA 0.089 4.726 4.640 -0.005 0.000 0.255 263 D C 1.472 177.735 176.300 -0.061 0.000 1.300 263 D CA -0.429 53.543 54.000 -0.047 0.000 0.959 263 D CB 0.930 41.718 40.800 -0.019 0.000 1.064 263 D HN 0.070 nan 8.370 nan 0.000 0.509 264 L N 3.903 125.082 121.223 -0.074 0.000 2.046 264 L HA -0.143 4.194 4.340 -0.005 0.000 0.208 264 L C 2.013 178.860 176.870 -0.039 0.000 1.077 264 L CA 1.818 56.602 54.840 -0.094 0.000 0.747 264 L CB -0.654 41.342 42.059 -0.105 0.000 0.896 264 L HN 0.344 nan 8.230 nan 0.000 0.432 265 T N -1.616 112.940 114.554 0.003 0.000 2.737 265 T HA -0.182 4.165 4.350 -0.005 0.000 0.265 265 T C 2.064 176.917 174.700 0.254 0.000 1.038 265 T CA 1.563 63.718 62.100 0.090 0.000 1.144 265 T CB -0.397 68.521 68.868 0.084 0.000 0.866 265 T HN 0.449 nan 8.240 nan 0.000 0.434 266 S N 0.944 116.758 115.700 0.190 0.000 2.370 266 S HA -0.100 4.367 4.470 -0.005 0.000 0.226 266 S C 2.387 177.131 174.600 0.241 0.000 1.033 266 S CA 1.370 59.711 58.200 0.235 0.000 1.011 266 S CB -0.561 62.731 63.200 0.153 0.000 0.852 266 S HN 0.511 nan 8.310 nan 0.000 0.457 267 A N 0.663 123.546 122.820 0.105 0.000 1.908 267 A HA -0.037 4.280 4.320 -0.005 0.000 0.218 267 A C 1.973 179.627 177.584 0.116 0.000 1.181 267 A CA 1.720 53.769 52.037 0.019 0.000 0.627 267 A CB -1.142 17.563 19.000 -0.492 0.000 0.818 267 A HN 0.685 nan 8.150 nan 0.000 0.445 268 F N -0.257 119.635 119.950 -0.098 0.000 2.095 268 F HA -0.182 4.342 4.527 -0.004 0.000 0.298 268 F C 1.832 177.512 175.800 -0.200 0.000 1.104 268 F CA 1.835 59.712 58.000 -0.205 0.000 1.232 268 F CB -0.459 38.319 39.000 -0.370 0.000 0.987 268 F HN 0.203 nan 8.300 nan 0.000 0.475 269 F N 0.229 120.194 119.950 0.026 0.000 2.293 269 F HA -0.118 4.406 4.527 -0.005 0.000 0.300 269 F C 2.487 178.262 175.800 -0.042 0.000 1.086 269 F CA 1.584 59.547 58.000 -0.062 0.000 1.375 269 F CB -1.305 37.737 39.000 0.070 0.000 1.045 269 F HN -0.096 nan 8.300 nan 0.000 0.516 270 T N -0.410 114.269 114.554 0.209 0.000 2.737 270 T HA -0.130 4.217 4.350 -0.005 0.000 0.265 270 T C 2.301 177.038 174.700 0.063 0.000 1.038 270 T CA 1.460 63.678 62.100 0.196 0.000 1.144 270 T CB -0.552 68.570 68.868 0.424 0.000 0.866 270 T HN 0.008 nan 8.240 nan 0.000 0.434 271 V N 1.895 121.805 119.914 -0.007 0.000 2.287 271 V HA -0.215 3.902 4.120 -0.005 0.000 0.248 271 V C 2.362 178.322 176.094 -0.223 0.000 1.053 271 V CA 2.206 64.376 62.300 -0.216 0.000 1.027 271 V CB -0.729 30.884 31.823 -0.349 0.000 0.646 271 V HN 0.544 nan 8.190 nan 0.000 0.447 272 D N -0.066 120.155 120.400 -0.297 0.000 2.104 272 D HA -0.211 4.426 4.640 -0.005 0.000 0.194 272 D C 1.993 178.210 176.300 -0.138 0.000 0.994 272 D CA 1.563 55.417 54.000 -0.244 0.000 0.830 272 D CB -0.192 40.424 40.800 -0.307 0.000 0.959 272 D HN 0.282 nan 8.370 nan 0.000 0.452 273 L N 0.379 121.534 121.223 -0.115 0.000 2.093 273 L HA -0.016 4.322 4.340 -0.005 0.000 0.208 273 L C 1.940 178.702 176.870 -0.179 0.000 1.085 273 L CA 1.535 56.246 54.840 -0.214 0.000 0.755 273 L CB -1.091 40.842 42.059 -0.209 0.000 0.904 273 L HN 0.269 nan 8.230 nan 0.000 0.435 274 L N -0.615 120.567 121.223 -0.069 0.000 2.044 274 L HA -0.101 4.236 4.340 -0.005 0.000 0.205 274 L C 2.702 179.602 176.870 0.050 0.000 1.075 274 L CA 1.045 55.913 54.840 0.046 0.000 0.747 274 L CB -0.613 41.536 42.059 0.149 0.000 0.903 274 L HN 0.234 nan 8.230 nan 0.000 0.435 275 E N 0.096 120.303 120.200 0.010 0.000 2.051 275 E HA -0.093 4.255 4.350 -0.005 0.000 0.189 275 E C 1.837 178.420 176.600 -0.029 0.000 0.979 275 E CA 0.956 57.361 56.400 0.009 0.000 0.803 275 E CB -0.223 29.479 29.700 0.004 0.000 0.761 275 E HN 0.456 nan 8.360 nan 0.000 0.451 276 N N -0.172 118.490 118.700 -0.063 0.000 2.409 276 N HA 0.056 4.794 4.740 -0.005 0.000 0.174 276 N C 1.160 176.618 175.510 -0.087 0.000 1.037 276 N CA 0.976 53.989 53.050 -0.063 0.000 0.898 276 N CB 0.751 39.200 38.487 -0.063 0.000 1.010 276 N HN 0.197 nan 8.380 nan 0.000 0.445 277 G N 0.711 109.403 108.800 -0.181 0.000 2.553 277 G HA2 -0.263 3.695 3.960 -0.005 0.000 0.242 277 G HA3 -0.263 3.695 3.960 -0.005 0.000 0.242 277 G C -0.814 173.851 174.900 -0.391 0.000 1.277 277 G CA -0.453 44.454 45.100 -0.322 0.000 0.910 277 G HN 0.120 nan 8.290 nan 0.000 0.576 278 F N 1.669 121.657 119.950 0.063 0.000 2.399 278 F HA 0.538 5.062 4.527 -0.005 0.000 0.334 278 F C -0.613 175.232 175.800 0.076 0.000 1.097 278 F CA -1.464 56.574 58.000 0.063 0.000 1.076 278 F CB 1.483 40.523 39.000 0.066 0.000 1.162 278 F HN 0.177 nan 8.300 nan 0.000 0.495 279 P HA -0.167 nan 4.420 nan 0.000 0.217 279 P C 0.632 178.119 177.300 0.312 0.000 1.148 279 P CA 1.441 64.688 63.100 0.245 0.000 0.828 279 P CB 0.226 32.019 31.700 0.155 0.000 0.783 280 N N -0.974 117.892 118.700 0.276 0.000 2.270 280 N HA 0.172 4.909 4.740 -0.005 0.000 0.198 280 N C 0.787 176.398 175.510 0.169 0.000 1.117 280 N CA 0.857 54.043 53.050 0.227 0.000 0.845 280 N CB 0.450 39.050 38.487 0.189 0.000 0.980 280 N HN 0.127 nan 8.380 nan 0.000 0.486 281 G N -0.476 108.443 108.800 0.199 0.000 2.712 281 G HA2 0.219 4.176 3.960 -0.005 0.000 0.686 281 G HA3 0.219 4.176 3.960 -0.005 0.000 0.686 281 G C -0.093 174.926 174.900 0.198 0.000 1.321 281 G CA -0.539 44.663 45.100 0.170 0.000 0.813 281 G HN 0.594 nan 8.290 nan 0.000 0.599 282 G N 0.892 109.816 108.800 0.207 0.000 2.398 282 G HA2 0.758 4.715 3.960 -0.005 0.000 0.251 282 G HA3 0.758 4.715 3.960 -0.005 0.000 0.251 282 G C -2.834 172.216 174.900 0.250 0.000 1.277 282 G CA 0.503 45.728 45.100 0.208 0.000 0.927 282 G HN 1.407 nan 8.290 nan 0.000 0.477 283 P HA 0.516 nan 4.420 nan 0.000 0.274 283 P C -1.080 176.383 177.300 0.270 0.000 1.237 283 P CA -0.079 63.175 63.100 0.257 0.000 0.793 283 P CB 0.959 32.800 31.700 0.236 0.000 0.977 284 K N 0.886 121.383 120.400 0.161 0.000 2.422 284 K HA 0.260 4.577 4.320 -0.005 0.000 0.251 284 K C -1.254 175.419 176.600 0.121 0.000 0.933 284 K CA -0.696 55.650 56.287 0.099 0.000 0.798 284 K CB 2.281 34.806 32.500 0.041 0.000 1.238 284 K HN 0.486 nan 8.250 nan 0.000 0.428 285 Y N 0.988 121.291 120.300 0.005 0.000 2.350 285 Y HA 0.167 4.714 4.550 -0.005 0.000 0.340 285 Y C 0.470 176.361 175.900 -0.016 0.000 1.006 285 Y CA 0.428 58.533 58.100 0.008 0.000 1.166 285 Y CB 1.418 39.880 38.460 0.003 0.000 1.168 285 Y HN 0.580 nan 8.280 nan 0.000 0.502 286 T N 4.945 119.099 114.554 -0.667 0.000 3.182 286 T HA 0.302 4.650 4.350 -0.005 0.000 0.277 286 T C 0.553 174.840 174.700 -0.689 0.000 1.013 286 T CA 0.342 62.124 62.100 -0.530 0.000 0.900 286 T CB -0.581 68.131 68.868 -0.259 0.000 1.098 286 T HN 0.919 nan 8.240 nan 0.000 0.543 287 G N 2.377 110.389 108.800 -1.312 0.000 2.510 287 G HA2 0.553 4.510 3.960 -0.005 0.000 0.280 287 G HA3 0.553 4.510 3.960 -0.005 0.000 0.280 287 G C -2.598 172.064 174.900 -0.396 0.000 1.386 287 G CA -1.143 43.549 45.100 -0.680 0.000 1.047 287 G HN 0.113 nan 8.290 nan 0.000 0.527 288 P HA 0.321 nan 4.420 nan 0.000 0.274 288 P C -0.908 176.294 177.300 -0.164 0.000 1.231 288 P CA -0.465 62.526 63.100 -0.182 0.000 0.790 288 P CB 0.984 32.621 31.700 -0.105 0.000 0.951 289 R N 1.320 121.670 120.500 -0.249 0.000 2.369 289 R HA 0.262 4.600 4.340 -0.005 0.000 0.310 289 R C 0.256 176.173 176.300 -0.640 0.000 1.141 289 R CA -0.190 55.655 56.100 -0.425 0.000 1.116 289 R CB -0.787 29.203 30.300 -0.517 0.000 1.135 289 R HN 0.522 nan 8.270 nan 0.000 0.529 290 H N 3.351 121.991 119.070 -0.717 0.000 2.467 290 H HA 0.260 4.813 4.556 -0.004 0.000 0.326 290 H C -0.871 173.984 175.328 -0.789 0.000 1.094 290 H CA -0.678 54.995 56.048 -0.625 0.000 1.253 290 H CB 0.682 30.294 29.762 -0.251 0.000 1.439 290 H HN 0.265 nan 8.280 nan 0.000 0.479 291 F N 3.513 122.975 119.950 -0.814 0.000 2.361 291 F HA 0.090 4.614 4.527 -0.004 0.000 0.364 291 F C 0.473 175.921 175.800 -0.586 0.000 1.120 291 F CA -0.852 56.755 58.000 -0.654 0.000 1.102 291 F CB 0.936 39.497 39.000 -0.732 0.000 1.183 291 F HN 0.527 nan 8.300 nan 0.000 0.476 292 D N 4.591 124.884 120.400 -0.178 0.000 2.518 292 D HA 0.162 4.799 4.640 -0.005 0.000 0.230 292 D C -1.010 175.349 176.300 0.097 0.000 1.138 292 D CA -0.184 53.793 54.000 -0.037 0.000 0.964 292 D CB -0.154 40.706 40.800 0.101 0.000 1.011 292 D HN 0.325 nan 8.370 nan 0.000 0.517 293 Y N -0.255 119.989 120.300 -0.093 0.000 2.665 293 Y HA 0.723 5.270 4.550 -0.005 0.000 0.336 293 Y C -1.268 174.572 175.900 -0.100 0.000 1.085 293 Y CA -1.593 56.455 58.100 -0.087 0.000 1.096 293 Y CB 1.131 39.552 38.460 -0.065 0.000 1.301 293 Y HN -0.104 nan 8.280 nan 0.000 0.493 294 K N 2.112 122.196 120.400 -0.527 0.000 2.471 294 K HA 0.442 4.760 4.320 -0.005 0.000 0.252 294 K C -3.073 173.336 176.600 -0.318 0.000 0.938 294 K CA -1.985 53.953 56.287 -0.582 0.000 0.796 294 K CB 2.174 34.224 32.500 -0.749 0.000 1.161 294 K HN 0.386 nan 8.250 nan 0.000 0.425 295 P HA 0.054 nan 4.420 nan 0.000 0.271 295 P C -0.728 176.675 177.300 0.172 0.000 1.226 295 P CA -0.205 62.878 63.100 -0.028 0.000 0.765 295 P CB 0.763 32.377 31.700 -0.144 0.000 0.835 296 S N 2.982 118.775 115.700 0.154 0.000 2.573 296 S HA -0.091 4.376 4.470 -0.005 0.000 0.297 296 S C 1.674 176.342 174.600 0.114 0.000 1.280 296 S CA -0.142 58.170 58.200 0.186 0.000 1.061 296 S CB 0.176 63.453 63.200 0.127 0.000 0.812 296 S HN 0.530 nan 8.310 nan 0.000 0.500 297 R N 1.779 122.355 120.500 0.126 0.000 2.235 297 R HA -0.089 4.248 4.340 -0.005 0.000 0.213 297 R C 1.711 177.970 176.300 -0.070 0.000 1.059 297 R CA 1.645 57.700 56.100 -0.076 0.000 0.997 297 R CB -1.042 29.160 30.300 -0.163 0.000 0.884 297 R HN 0.729 nan 8.270 nan 0.000 0.462 298 T N -2.142 112.405 114.554 -0.012 0.000 2.995 298 T HA -0.036 4.312 4.350 -0.005 0.000 0.269 298 T C 0.042 174.725 174.700 -0.029 0.000 1.091 298 T CA 0.555 62.647 62.100 -0.014 0.000 1.128 298 T CB -0.155 68.722 68.868 0.014 0.000 0.891 298 T HN 0.154 nan 8.240 nan 0.000 0.492 299 D N 0.971 121.346 120.400 -0.042 0.000 2.193 299 D HA 0.621 5.258 4.640 -0.005 0.000 0.249 299 D C 0.668 176.900 176.300 -0.113 0.000 1.034 299 D CA -0.185 53.782 54.000 -0.055 0.000 0.902 299 D CB 1.317 42.093 40.800 -0.039 0.000 1.182 299 D HN 0.343 nan 8.370 nan 0.000 0.436 300 G N -0.216 108.535 108.800 -0.081 0.000 2.531 300 G HA2 0.081 4.038 3.960 -0.005 0.000 0.281 300 G HA3 0.081 4.038 3.960 -0.005 0.000 0.281 300 G C 0.259 175.060 174.900 -0.165 0.000 1.382 300 G CA -0.215 44.828 45.100 -0.095 0.000 1.045 300 G HN 0.485 nan 8.290 nan 0.000 0.533 301 Y N -0.174 120.100 120.300 -0.042 0.000 2.256 301 Y HA -0.123 4.424 4.550 -0.005 0.000 0.288 301 Y C 2.673 178.573 175.900 -0.001 0.000 1.155 301 Y CA 1.923 59.988 58.100 -0.059 0.000 1.203 301 Y CB 0.181 38.679 38.460 0.064 0.000 0.980 301 Y HN 0.315 nan 8.280 nan 0.000 0.530 302 D N -1.251 119.262 120.400 0.189 0.000 2.178 302 D HA -0.103 4.534 4.640 -0.005 0.000 0.202 302 D C 2.380 178.737 176.300 0.095 0.000 0.974 302 D CA 1.281 55.397 54.000 0.192 0.000 0.841 302 D CB -0.696 40.193 40.800 0.148 0.000 0.953 302 D HN 0.416 nan 8.370 nan 0.000 0.478 303 G N 0.824 109.629 108.800 0.008 0.000 2.402 303 G HA2 -0.190 3.767 3.960 -0.005 0.000 0.216 303 G HA3 -0.190 3.767 3.960 -0.005 0.000 0.216 303 G C 1.860 176.702 174.900 -0.096 0.000 1.162 303 G CA 0.768 45.851 45.100 -0.027 0.000 0.777 303 G HN 0.203 nan 8.290 nan 0.000 0.539 304 V N 0.247 119.997 119.914 -0.273 0.000 2.219 304 V HA -0.269 3.848 4.120 -0.005 0.000 0.248 304 V C 2.511 178.375 176.094 -0.384 0.000 1.053 304 V CA 2.299 64.305 62.300 -0.490 0.000 1.009 304 V CB -0.929 30.330 31.823 -0.940 0.000 0.636 304 V HN 0.659 nan 8.190 nan 0.000 0.445 305 W N -0.109 121.224 121.300 0.054 0.000 2.363 305 W HA -0.134 4.523 4.660 -0.005 0.000 0.296 305 W C 2.357 178.872 176.519 -0.007 0.000 1.212 305 W CA 0.796 58.151 57.345 0.016 0.000 1.260 305 W CB -0.618 28.863 29.460 0.036 0.000 1.131 305 W HN 0.236 nan 8.180 nan 0.000 0.530 306 D N 0.250 120.741 120.400 0.151 0.000 2.104 306 D HA -0.203 4.434 4.640 -0.005 0.000 0.194 306 D C 2.358 178.674 176.300 0.027 0.000 0.994 306 D CA 2.277 56.327 54.000 0.083 0.000 0.830 306 D CB -0.864 39.976 40.800 0.066 0.000 0.959 306 D HN 0.162 nan 8.370 nan 0.000 0.452 307 S N 0.653 116.363 115.700 0.018 0.000 2.368 307 S HA -0.121 4.346 4.470 -0.005 0.000 0.225 307 S C 2.203 176.715 174.600 -0.146 0.000 1.030 307 S CA 1.531 59.726 58.200 -0.009 0.000 0.999 307 S CB -0.371 62.927 63.200 0.163 0.000 0.844 307 S HN 0.227 nan 8.310 nan 0.000 0.459 308 A N 2.606 125.384 122.820 -0.070 0.000 1.883 308 A HA -0.087 4.230 4.320 -0.005 0.000 0.217 308 A C 2.313 179.792 177.584 -0.175 0.000 1.186 308 A CA 1.588 53.501 52.037 -0.208 0.000 0.624 308 A CB -0.620 18.218 19.000 -0.270 0.000 0.822 308 A HN 0.464 nan 8.150 nan 0.000 0.444 309 K N -0.287 120.061 120.400 -0.087 0.000 2.032 309 K HA -0.125 4.192 4.320 -0.005 0.000 0.209 309 K C 2.331 178.860 176.600 -0.120 0.000 1.048 309 K CA 1.390 57.642 56.287 -0.059 0.000 0.927 309 K CB -0.725 31.777 32.500 0.002 0.000 0.712 309 K HN 0.459 nan 8.250 nan 0.000 0.441 310 A N 2.221 124.957 122.820 -0.139 0.000 1.908 310 A HA -0.202 4.115 4.320 -0.005 0.000 0.218 310 A C 1.996 179.408 177.584 -0.287 0.000 1.181 310 A CA 1.612 53.562 52.037 -0.146 0.000 0.627 310 A CB -0.498 18.441 19.000 -0.102 0.000 0.818 310 A HN 0.330 nan 8.150 nan 0.000 0.445 311 N N -0.397 117.993 118.700 -0.517 0.000 2.069 311 N HA -0.155 4.582 4.740 -0.005 0.000 0.191 311 N C 1.856 176.845 175.510 -0.867 0.000 1.031 311 N CA 1.935 54.457 53.050 -0.879 0.000 0.852 311 N CB -0.316 37.280 38.487 -1.484 0.000 1.018 311 N HN 0.561 nan 8.380 nan 0.000 0.423 312 M N 0.351 119.511 119.600 -0.732 0.000 2.156 312 M HA -0.055 4.422 4.480 -0.005 0.000 0.264 312 M C 2.245 178.411 176.300 -0.224 0.000 1.067 312 M CA 0.983 55.877 55.300 -0.675 0.000 1.131 312 M CB -0.173 32.164 32.600 -0.437 0.000 1.368 312 M HN 0.006 nan 8.290 nan 0.000 0.416 313 S N 0.504 116.140 115.700 -0.107 0.000 2.356 313 S HA -0.108 4.359 4.470 -0.005 0.000 0.223 313 S C 1.939 176.573 174.600 0.057 0.000 1.032 313 S CA 1.198 59.403 58.200 0.007 0.000 1.005 313 S CB -0.212 62.991 63.200 0.004 0.000 0.867 313 S HN 0.354 nan 8.310 nan 0.000 0.449 314 M N 0.276 119.900 119.600 0.039 0.000 2.065 314 M HA -0.114 4.363 4.480 -0.005 0.000 0.259 314 M C 2.072 178.506 176.300 0.223 0.000 1.069 314 M CA 1.644 57.001 55.300 0.095 0.000 1.110 314 M CB -1.372 31.268 32.600 0.066 0.000 1.328 314 M HN 0.378 nan 8.290 nan 0.000 0.405 315 Y N 0.901 121.321 120.300 0.201 0.000 2.224 315 Y HA -0.187 4.360 4.550 -0.005 0.000 0.289 315 Y C 2.183 178.241 175.900 0.264 0.000 1.146 315 Y CA 1.633 59.932 58.100 0.332 0.000 1.182 315 Y CB -0.388 38.257 38.460 0.308 0.000 0.983 315 Y HN 0.130 nan 8.280 nan 0.000 0.524 316 L N -1.084 120.392 121.223 0.422 0.000 2.131 316 L HA -0.180 4.157 4.340 -0.005 0.000 0.206 316 L C 2.321 179.307 176.870 0.194 0.000 1.087 316 L CA 0.701 55.742 54.840 0.334 0.000 0.767 316 L CB -0.518 41.725 42.059 0.306 0.000 0.917 316 L HN 0.219 nan 8.230 nan 0.000 0.441 317 L N -0.473 120.839 121.223 0.149 0.000 2.017 317 L HA -0.226 4.111 4.340 -0.005 0.000 0.208 317 L C 2.467 179.402 176.870 0.108 0.000 1.073 317 L CA 1.305 56.208 54.840 0.105 0.000 0.745 317 L CB -0.489 41.614 42.059 0.073 0.000 0.894 317 L HN 0.254 nan 8.230 nan 0.000 0.432 318 L N -0.411 120.877 121.223 0.108 0.000 2.093 318 L HA -0.200 4.138 4.340 -0.005 0.000 0.208 318 L C 2.702 179.605 176.870 0.056 0.000 1.085 318 L CA 1.088 56.003 54.840 0.124 0.000 0.755 318 L CB -0.531 41.582 42.059 0.092 0.000 0.904 318 L HN 0.243 nan 8.230 nan 0.000 0.435 319 K N 0.460 120.865 120.400 0.009 0.000 2.044 319 K HA -0.269 4.048 4.320 -0.005 0.000 0.210 319 K C 2.074 178.705 176.600 0.052 0.000 1.049 319 K CA 1.793 58.079 56.287 -0.001 0.000 0.927 319 K CB -0.063 32.497 32.500 0.100 0.000 0.713 319 K HN 0.276 nan 8.250 nan 0.000 0.443 320 E N 0.303 120.560 120.200 0.094 0.000 2.033 320 E HA -0.249 4.099 4.350 -0.005 0.000 0.199 320 E C 2.140 178.823 176.600 0.138 0.000 1.011 320 E CA 1.636 58.100 56.400 0.105 0.000 0.815 320 E CB 0.062 29.825 29.700 0.105 0.000 0.755 320 E HN 0.271 nan 8.360 nan 0.000 0.451 321 R N -0.151 120.458 120.500 0.181 0.000 2.096 321 R HA -0.082 4.255 4.340 -0.005 0.000 0.235 321 R C 2.331 178.862 176.300 0.385 0.000 1.127 321 R CA 1.181 57.452 56.100 0.285 0.000 0.968 321 R CB -0.267 30.197 30.300 0.272 0.000 0.861 321 R HN 0.150 nan 8.270 nan 0.000 0.440 322 A N 0.804 123.764 122.820 0.234 0.000 1.969 322 A HA -0.072 4.246 4.320 -0.005 0.000 0.218 322 A C 2.083 179.718 177.584 0.084 0.000 1.169 322 A CA 1.016 53.056 52.037 0.006 0.000 0.635 322 A CB -0.359 18.400 19.000 -0.401 0.000 0.810 322 A HN 0.168 nan 8.150 nan 0.000 0.445 323 L N -1.008 120.255 121.223 0.066 0.000 2.072 323 L HA -0.111 4.226 4.340 -0.005 0.000 0.205 323 L C 3.084 179.985 176.870 0.052 0.000 1.079 323 L CA 0.948 55.812 54.840 0.041 0.000 0.752 323 L CB -0.516 41.567 42.059 0.040 0.000 0.906 323 L HN 0.408 nan 8.230 nan 0.000 0.436 324 A N 0.042 122.928 122.820 0.109 0.000 1.902 324 A HA -0.264 4.054 4.320 -0.005 0.000 0.217 324 A C 2.172 179.727 177.584 -0.049 0.000 1.181 324 A CA 1.466 53.578 52.037 0.125 0.000 0.623 324 A CB -0.822 18.336 19.000 0.262 0.000 0.818 324 A HN 0.396 nan 8.150 nan 0.000 0.443 325 F N 0.951 120.695 119.950 -0.345 0.000 2.065 325 F HA -0.205 4.320 4.527 -0.005 0.000 0.298 325 F C 2.235 177.851 175.800 -0.307 0.000 1.112 325 F CA 2.066 59.654 58.000 -0.685 0.000 1.212 325 F CB -0.254 38.659 39.000 -0.146 0.000 0.975 325 F HN 0.069 nan 8.300 nan 0.000 0.476 326 R N 0.615 120.871 120.500 -0.407 0.000 2.115 326 R HA 0.117 4.455 4.340 -0.005 0.000 0.226 326 R C 2.318 178.494 176.300 -0.207 0.000 1.100 326 R CA 1.066 56.918 56.100 -0.414 0.000 0.980 326 R CB -1.680 28.475 30.300 -0.241 0.000 0.875 326 R HN 0.432 nan 8.270 nan 0.000 0.445 327 A N 1.133 123.881 122.820 -0.120 0.000 2.014 327 A HA -0.082 4.235 4.320 -0.005 0.000 0.218 327 A C 0.613 178.178 177.584 -0.032 0.000 1.163 327 A CA 0.236 52.244 52.037 -0.049 0.000 0.652 327 A CB -0.294 18.702 19.000 -0.007 0.000 0.808 327 A HN 0.150 nan 8.150 nan 0.000 0.449 328 D N 0.281 120.650 120.400 -0.052 0.000 2.434 328 D HA 0.102 4.739 4.640 -0.005 0.000 0.252 328 D C -1.356 174.958 176.300 0.023 0.000 1.185 328 D CA -1.893 52.122 54.000 0.026 0.000 0.886 328 D CB 1.081 41.942 40.800 0.100 0.000 1.148 328 D HN 0.105 nan 8.370 nan 0.000 0.483 329 P HA -0.114 nan 4.420 nan 0.000 0.221 329 P C 0.813 178.152 177.300 0.065 0.000 1.150 329 P CA 1.010 64.139 63.100 0.048 0.000 0.800 329 P CB 0.358 32.082 31.700 0.041 0.000 0.787 330 E N -0.213 120.039 120.200 0.087 0.000 2.077 330 E HA -0.100 4.247 4.350 -0.005 0.000 0.193 330 E C 2.095 178.760 176.600 0.107 0.000 0.989 330 E CA 1.029 57.489 56.400 0.100 0.000 0.800 330 E CB -0.622 29.150 29.700 0.120 0.000 0.746 330 E HN 0.023 nan 8.360 nan 0.000 0.452 331 V N 1.305 121.280 119.914 0.101 0.000 2.358 331 V HA -0.280 3.838 4.120 -0.005 0.000 0.246 331 V C 2.249 178.362 176.094 0.033 0.000 1.047 331 V CA 1.801 64.139 62.300 0.063 0.000 1.035 331 V CB -0.526 31.260 31.823 -0.062 0.000 0.658 331 V HN 0.267 nan 8.190 nan 0.000 0.452 332 Q N -0.288 119.537 119.800 0.043 0.000 2.096 332 Q HA -0.287 4.050 4.340 -0.005 0.000 0.204 332 Q C 2.350 178.465 176.000 0.191 0.000 0.982 332 Q CA 2.044 57.929 55.803 0.137 0.000 0.850 332 Q CB -0.197 28.607 28.738 0.111 0.000 0.901 332 Q HN 0.728 nan 8.270 nan 0.000 0.422 333 E N 0.361 120.638 120.200 0.128 0.000 2.072 333 E HA -0.190 4.157 4.350 -0.005 0.000 0.191 333 E C 1.967 178.629 176.600 0.103 0.000 0.985 333 E CA 0.895 57.364 56.400 0.114 0.000 0.801 333 E CB -0.058 29.691 29.700 0.081 0.000 0.750 333 E HN 0.336 nan 8.360 nan 0.000 0.452 334 A N 0.946 123.822 122.820 0.094 0.000 1.883 334 A HA -0.228 4.089 4.320 -0.005 0.000 0.217 334 A C 2.212 179.839 177.584 0.072 0.000 1.186 334 A CA 1.872 53.964 52.037 0.090 0.000 0.624 334 A CB -0.588 18.485 19.000 0.122 0.000 0.822 334 A HN 0.308 nan 8.150 nan 0.000 0.444 335 M N -0.947 118.679 119.600 0.042 0.000 2.108 335 M HA -0.197 4.281 4.480 -0.005 0.000 0.261 335 M C 2.333 178.556 176.300 -0.128 0.000 1.066 335 M CA 2.109 57.351 55.300 -0.096 0.000 1.107 335 M CB -0.317 32.116 32.600 -0.279 0.000 1.356 335 M HN 0.436 nan 8.290 nan 0.000 0.406 336 K N -0.257 120.199 120.400 0.092 0.000 2.026 336 K HA -0.134 4.183 4.320 -0.005 0.000 0.208 336 K C 1.821 178.485 176.600 0.107 0.000 1.048 336 K CA 1.860 58.289 56.287 0.238 0.000 0.929 336 K CB -0.102 32.578 32.500 0.301 0.000 0.713 336 K HN 0.280 nan 8.250 nan 0.000 0.439 337 T N 0.554 115.144 114.554 0.060 0.000 2.720 337 T HA -0.092 4.255 4.350 -0.005 0.000 0.268 337 T C 1.859 176.536 174.700 -0.039 0.000 1.037 337 T CA 1.690 63.792 62.100 0.003 0.000 1.144 337 T CB -0.160 68.706 68.868 -0.004 0.000 0.864 337 T HN 0.185 nan 8.240 nan 0.000 0.444 338 S N -0.063 115.626 115.700 -0.018 0.000 2.515 338 S HA 0.267 4.734 4.470 -0.005 0.000 0.231 338 S C 1.785 176.449 174.600 0.107 0.000 0.987 338 S CA 0.629 58.809 58.200 -0.034 0.000 0.936 338 S CB -0.272 62.968 63.200 0.067 0.000 0.766 338 S HN 0.799 nan 8.310 nan 0.000 0.528 339 G N 0.710 109.565 108.800 0.091 0.000 2.136 339 G HA2 -0.281 3.676 3.960 -0.005 0.000 0.242 339 G HA3 -0.281 3.676 3.960 -0.005 0.000 0.242 339 G C 0.761 175.712 174.900 0.085 0.000 0.989 339 G CA 0.318 45.498 45.100 0.134 0.000 0.682 339 G HN 0.383 nan 8.290 nan 0.000 0.522 340 V N -0.314 119.568 119.914 -0.054 0.000 2.332 340 V HA -0.174 3.944 4.120 -0.005 0.000 0.248 340 V C 2.487 178.474 176.094 -0.178 0.000 1.055 340 V CA 2.711 64.897 62.300 -0.190 0.000 1.038 340 V CB -0.678 30.925 31.823 -0.366 0.000 0.651 340 V HN 0.411 nan 8.190 nan 0.000 0.450 341 F N 0.268 120.267 119.950 0.081 0.000 2.234 341 F HA -0.015 4.509 4.527 -0.005 0.000 0.296 341 F C 2.444 178.277 175.800 0.056 0.000 1.089 341 F CA 1.217 59.253 58.000 0.059 0.000 1.343 341 F CB -0.805 38.223 39.000 0.047 0.000 1.040 341 F HN 0.155 nan 8.300 nan 0.000 0.498 342 E N 0.535 120.865 120.200 0.216 0.000 2.160 342 E HA -0.235 4.112 4.350 -0.005 0.000 0.195 342 E C 2.176 178.843 176.600 0.112 0.000 0.991 342 E CA 0.753 57.242 56.400 0.149 0.000 0.810 342 E CB -0.248 29.534 29.700 0.136 0.000 0.742 342 E HN 0.278 nan 8.360 nan 0.000 0.466 343 L N 0.264 121.544 121.223 0.094 0.000 2.187 343 L HA -0.079 4.258 4.340 -0.005 0.000 0.213 343 L C 2.091 178.987 176.870 0.044 0.000 1.100 343 L CA 2.091 56.964 54.840 0.054 0.000 0.765 343 L CB -0.714 41.359 42.059 0.023 0.000 0.904 343 L HN 0.201 nan 8.230 nan 0.000 0.437 344 G N -1.292 107.551 108.800 0.073 0.000 2.471 344 G HA2 -0.146 3.812 3.960 -0.005 0.000 0.219 344 G HA3 -0.146 3.812 3.960 -0.005 0.000 0.219 344 G C 0.534 175.471 174.900 0.062 0.000 1.125 344 G CA 0.073 45.217 45.100 0.074 0.000 0.775 344 G HN 0.502 nan 8.290 nan 0.000 0.548 345 E N 1.169 121.408 120.200 0.064 0.000 2.331 345 E HA 0.359 4.707 4.350 -0.005 0.000 0.272 345 E C 0.418 177.038 176.600 0.034 0.000 1.036 345 E CA -0.291 56.138 56.400 0.049 0.000 0.864 345 E CB 0.771 30.502 29.700 0.052 0.000 1.035 345 E HN 0.203 nan 8.360 nan 0.000 0.408 346 T N -0.091 114.478 114.554 0.026 0.000 2.900 346 T HA 0.015 4.362 4.350 -0.005 0.000 0.307 346 T C 1.076 175.784 174.700 0.013 0.000 1.065 346 T CA -0.486 61.624 62.100 0.017 0.000 1.105 346 T CB 1.112 69.989 68.868 0.014 0.000 0.979 346 T HN 0.352 nan 8.240 nan 0.000 0.544 347 T N 1.442 115.998 114.554 0.004 0.000 2.770 347 T HA 0.104 4.451 4.350 -0.005 0.000 0.263 347 T C 0.880 175.575 174.700 -0.009 0.000 1.039 347 T CA 0.750 62.847 62.100 -0.005 0.000 1.142 347 T CB -0.329 68.529 68.868 -0.017 0.000 0.868 347 T HN 0.423 nan 8.240 nan 0.000 0.435 348 L N 2.041 123.260 121.223 -0.008 0.000 2.399 348 L HA 0.324 4.661 4.340 -0.005 0.000 0.266 348 L C 0.372 177.241 176.870 -0.001 0.000 1.114 348 L CA -0.946 53.888 54.840 -0.009 0.000 0.804 348 L CB 0.502 42.555 42.059 -0.011 0.000 1.146 348 L HN 0.162 nan 8.230 nan 0.000 0.451 349 N N 0.965 119.664 118.700 -0.000 0.000 2.483 349 N HA 0.260 4.997 4.740 -0.005 0.000 0.269 349 N C -0.192 175.320 175.510 0.003 0.000 1.209 349 N CA -0.440 52.612 53.050 0.004 0.000 0.969 349 N CB 1.066 39.556 38.487 0.006 0.000 1.173 349 N HN 0.665 nan 8.380 nan 0.000 0.475 350 A N 0.247 123.070 122.820 0.004 0.000 2.566 350 A HA 0.369 4.686 4.320 -0.005 0.000 0.245 350 A C 1.437 179.022 177.584 0.001 0.000 1.056 350 A CA 0.767 52.806 52.037 0.003 0.000 0.757 350 A CB -0.965 18.038 19.000 0.004 0.000 0.979 350 A HN 0.959 nan 8.150 nan 0.000 0.508 351 G N 1.339 110.139 108.800 -0.000 0.000 2.304 351 G HA2 -0.297 3.660 3.960 -0.005 0.000 0.252 351 G HA3 -0.297 3.660 3.960 -0.005 0.000 0.252 351 G C 0.354 175.253 174.900 -0.002 0.000 1.014 351 G CA 0.640 45.740 45.100 -0.001 0.000 0.619 351 G HN 1.156 nan 8.290 nan 0.000 0.525 352 E N 1.547 121.745 120.200 -0.003 0.000 2.413 352 E HA 0.453 4.800 4.350 -0.005 0.000 0.263 352 E C 0.989 177.584 176.600 -0.008 0.000 1.015 352 E CA 0.391 56.788 56.400 -0.005 0.000 0.916 352 E CB 0.329 30.026 29.700 -0.005 0.000 0.947 352 E HN 0.608 nan 8.360 nan 0.000 0.440 353 S N 2.793 118.487 115.700 -0.010 0.000 2.747 353 S HA 0.570 5.037 4.470 -0.005 0.000 0.300 353 S C 0.966 175.554 174.600 -0.020 0.000 1.121 353 S CA -0.293 57.899 58.200 -0.014 0.000 0.995 353 S CB 1.573 64.766 63.200 -0.012 0.000 1.113 353 S HN 0.634 nan 8.310 nan 0.000 0.547 354 A N 1.140 123.946 122.820 -0.025 0.000 1.865 354 A HA 0.112 4.430 4.320 -0.005 0.000 0.217 354 A C 2.379 179.942 177.584 -0.036 0.000 1.191 354 A CA 2.131 54.146 52.037 -0.035 0.000 0.623 354 A CB -1.784 17.194 19.000 -0.037 0.000 0.826 354 A HN 1.389 nan 8.150 nan 0.000 0.444 355 A N -0.146 122.658 122.820 -0.026 0.000 1.898 355 A HA -0.164 4.153 4.320 -0.005 0.000 0.216 355 A C 1.770 179.346 177.584 -0.015 0.000 1.181 355 A CA 1.812 53.836 52.037 -0.021 0.000 0.620 355 A CB -0.645 18.346 19.000 -0.014 0.000 0.819 355 A HN 0.498 nan 8.150 nan 0.000 0.442 356 D N -0.117 120.277 120.400 -0.011 0.000 2.106 356 D HA -0.199 4.439 4.640 -0.005 0.000 0.191 356 D C 1.912 178.208 176.300 -0.006 0.000 0.997 356 D CA 1.791 55.788 54.000 -0.005 0.000 0.834 356 D CB -0.588 40.209 40.800 -0.004 0.000 0.956 356 D HN 0.463 nan 8.370 nan 0.000 0.448 357 L N -0.169 121.045 121.223 -0.016 0.000 2.093 357 L HA -0.081 4.256 4.340 -0.005 0.000 0.208 357 L C 2.312 179.170 176.870 -0.021 0.000 1.085 357 L CA 1.237 56.065 54.840 -0.020 0.000 0.755 357 L CB -0.280 41.757 42.059 -0.037 0.000 0.904 357 L HN -0.061 nan 8.230 nan 0.000 0.435 358 M N -0.097 119.478 119.600 -0.040 0.000 2.080 358 M HA -0.203 4.274 4.480 -0.005 0.000 0.260 358 M C 1.630 177.947 176.300 0.029 0.000 1.068 358 M CA 1.795 57.061 55.300 -0.057 0.000 1.109 358 M CB -0.625 31.936 32.600 -0.065 0.000 1.342 358 M HN 0.369 nan 8.290 nan 0.000 0.405 359 N N 0.292 119.012 118.700 0.034 0.000 2.457 359 N HA -0.059 4.678 4.740 -0.005 0.000 0.180 359 N C 0.011 175.552 175.510 0.052 0.000 1.050 359 N CA 0.674 53.751 53.050 0.045 0.000 0.906 359 N CB -0.405 38.096 38.487 0.023 0.000 0.968 359 N HN 0.273 nan 8.380 nan 0.000 0.445 360 D N -0.044 120.387 120.400 0.051 0.000 2.402 360 D HA 0.103 4.741 4.640 -0.005 0.000 0.235 360 D C 1.029 177.381 176.300 0.087 0.000 1.226 360 D CA 0.029 54.061 54.000 0.054 0.000 0.918 360 D CB 0.527 41.349 40.800 0.036 0.000 1.043 360 D HN -0.167 nan 8.370 nan 0.000 0.506 361 S N 3.173 118.923 115.700 0.082 0.000 2.400 361 S HA -0.316 4.151 4.470 -0.005 0.000 0.234 361 S C 1.952 176.612 174.600 0.100 0.000 1.049 361 S CA 1.726 59.978 58.200 0.086 0.000 1.039 361 S CB -0.240 62.994 63.200 0.058 0.000 0.856 361 S HN 0.649 nan 8.310 nan 0.000 0.465 362 A N 0.644 123.529 122.820 0.108 0.000 1.865 362 A HA -0.088 4.229 4.320 -0.005 0.000 0.217 362 A C 2.253 179.930 177.584 0.153 0.000 1.191 362 A CA 2.321 54.431 52.037 0.122 0.000 0.623 362 A CB -0.805 18.244 19.000 0.081 0.000 0.826 362 A HN 0.787 nan 8.150 nan 0.000 0.444 363 S N -3.545 112.207 115.700 0.087 0.000 2.539 363 S HA 0.428 4.895 4.470 -0.005 0.000 0.221 363 S C 0.713 175.332 174.600 0.033 0.000 0.987 363 S CA 0.233 58.415 58.200 -0.030 0.000 0.929 363 S CB 0.039 63.183 63.200 -0.095 0.000 0.832 363 S HN 0.481 nan 8.310 nan 0.000 0.492 364 F N 1.430 121.374 119.950 -0.011 0.000 1.921 364 F HA 0.637 5.161 4.527 -0.004 0.000 0.221 364 F C 2.122 177.982 175.800 0.099 0.000 1.250 364 F CA 0.287 58.300 58.000 0.021 0.000 1.296 364 F CB -0.293 38.701 39.000 -0.010 0.000 1.897 364 F HN 0.045 nan 8.300 nan 0.000 0.209 365 A N 0.343 123.067 122.820 -0.161 0.000 1.903 365 A HA -0.045 4.272 4.320 -0.005 0.000 0.219 365 A C 1.919 179.432 177.584 -0.119 0.000 1.191 365 A CA 2.053 53.954 52.037 -0.227 0.000 0.638 365 A CB -1.710 17.258 19.000 -0.053 0.000 0.823 365 A HN 0.672 nan 8.150 nan 0.000 0.451 366 G N -2.120 106.677 108.800 -0.004 0.000 3.820 366 G HA2 0.412 4.369 3.960 -0.005 0.000 0.293 366 G HA3 0.412 4.369 3.960 -0.005 0.000 0.293 366 G C -0.178 174.772 174.900 0.082 0.000 1.152 366 G CA -0.386 44.725 45.100 0.018 0.000 0.921 366 G HN 0.263 nan 8.290 nan 0.000 0.544 367 F N 1.295 121.208 119.950 -0.062 0.000 2.396 367 F HA 0.463 4.987 4.527 -0.004 0.000 0.343 367 F C -0.414 175.366 175.800 -0.033 0.000 1.104 367 F CA -1.923 56.063 58.000 -0.025 0.000 1.161 367 F CB 1.678 40.681 39.000 0.006 0.000 1.146 367 F HN -0.001 nan 8.300 nan 0.000 0.522 368 D N 4.920 124.877 120.400 -0.740 0.000 2.479 368 D HA 0.350 4.987 4.640 -0.005 0.000 0.218 368 D C 0.715 176.525 176.300 -0.818 0.000 1.131 368 D CA 0.166 53.824 54.000 -0.570 0.000 0.916 368 D CB 1.130 41.734 40.800 -0.327 0.000 1.022 368 D HN 0.671 nan 8.370 nan 0.000 0.515 369 A N 4.434 126.941 122.820 -0.521 0.000 1.902 369 A HA -0.164 4.154 4.320 -0.005 0.000 0.217 369 A C 1.866 179.367 177.584 -0.139 0.000 1.181 369 A CA 1.045 52.952 52.037 -0.216 0.000 0.623 369 A CB -0.209 18.831 19.000 0.067 0.000 0.818 369 A HN 0.571 nan 8.150 nan 0.000 0.443 370 E N 0.486 120.610 120.200 -0.126 0.000 2.077 370 E HA -0.145 4.202 4.350 -0.005 0.000 0.193 370 E C 2.263 178.798 176.600 -0.109 0.000 0.989 370 E CA 1.269 57.619 56.400 -0.083 0.000 0.800 370 E CB -0.861 28.799 29.700 -0.067 0.000 0.746 370 E HN 0.571 nan 8.360 nan 0.000 0.452 371 A N 2.077 124.798 122.820 -0.166 0.000 1.877 371 A HA -0.030 4.287 4.320 -0.005 0.000 0.216 371 A C 2.531 180.032 177.584 -0.139 0.000 1.186 371 A CA 2.202 54.149 52.037 -0.150 0.000 0.620 371 A CB -0.762 18.135 19.000 -0.171 0.000 0.822 371 A HN 0.292 nan 8.150 nan 0.000 0.443 372 A N -0.081 122.626 122.820 -0.188 0.000 1.940 372 A HA 0.118 4.435 4.320 -0.005 0.000 0.219 372 A C 2.402 179.980 177.584 -0.010 0.000 1.176 372 A CA 2.052 54.040 52.037 -0.082 0.000 0.631 372 A CB -0.992 17.974 19.000 -0.055 0.000 0.814 372 A HN 1.190 nan 8.150 nan 0.000 0.446 373 A N -0.638 122.184 122.820 0.004 0.000 2.178 373 A HA -0.092 4.226 4.320 -0.005 0.000 0.218 373 A C 1.741 179.330 177.584 0.008 0.000 1.157 373 A CA 1.447 53.509 52.037 0.042 0.000 0.689 373 A CB -0.307 18.718 19.000 0.043 0.000 0.787 373 A HN 0.491 nan 8.150 nan 0.000 0.465 374 E N -0.207 119.969 120.200 -0.039 0.000 2.299 374 E HA -0.057 4.290 4.350 -0.005 0.000 0.193 374 E C 0.965 177.505 176.600 -0.100 0.000 0.998 374 E CA -0.040 56.327 56.400 -0.056 0.000 0.851 374 E CB -0.266 29.397 29.700 -0.061 0.000 0.795 374 E HN 0.640 nan 8.360 nan 0.000 0.492 375 R N 2.615 123.015 120.500 -0.167 0.000 2.481 375 R HA -0.106 4.231 4.340 -0.005 0.000 0.291 375 R C 0.061 176.149 176.300 -0.352 0.000 0.934 375 R CA 0.169 56.066 56.100 -0.337 0.000 1.116 375 R CB 0.020 29.953 30.300 -0.612 0.000 0.895 375 R HN -0.159 nan 8.270 nan 0.000 0.410 376 N N 4.883 123.402 118.700 -0.301 0.000 2.437 376 N HA 0.029 4.766 4.740 -0.005 0.000 0.243 376 N C -0.120 175.190 175.510 -0.333 0.000 1.041 376 N CA -0.160 52.770 53.050 -0.200 0.000 0.940 376 N CB 0.285 38.705 38.487 -0.112 0.000 1.133 376 N HN 0.519 nan 8.380 nan 0.000 0.506 377 F N 3.315 123.102 119.950 -0.271 0.000 2.293 377 F HA 0.084 4.608 4.527 -0.005 0.000 0.300 377 F C 1.868 177.327 175.800 -0.569 0.000 1.086 377 F CA 0.962 58.601 58.000 -0.601 0.000 1.375 377 F CB -0.293 38.030 39.000 -1.129 0.000 1.045 377 F HN 0.672 nan 8.300 nan 0.000 0.516 378 A N -0.674 122.066 122.820 -0.133 0.000 2.791 378 A HA -0.261 4.056 4.320 -0.005 0.000 0.292 378 A C 1.088 178.714 177.584 0.069 0.000 1.487 378 A CA 0.654 52.675 52.037 -0.026 0.000 0.760 378 A CB -2.577 16.401 19.000 -0.037 0.000 1.031 378 A HN 0.320 nan 8.150 nan 0.000 0.503 379 F N -0.797 119.229 119.950 0.126 0.000 2.259 379 F HA 0.005 4.529 4.527 -0.005 0.000 0.298 379 F C 2.185 178.030 175.800 0.075 0.000 1.088 379 F CA 1.235 59.288 58.000 0.089 0.000 1.358 379 F CB -0.475 38.562 39.000 0.061 0.000 1.040 379 F HN 0.504 nan 8.300 nan 0.000 0.505 380 I N -0.550 120.163 120.570 0.238 0.000 2.163 380 I HA -0.274 3.893 4.170 -0.005 0.000 0.240 380 I C 2.698 178.897 176.117 0.137 0.000 1.081 380 I CA 1.241 62.632 61.300 0.151 0.000 1.353 380 I CB -0.525 37.540 38.000 0.109 0.000 1.054 380 I HN -0.031 nan 8.210 nan 0.000 0.407 381 R N 0.825 121.402 120.500 0.128 0.000 2.094 381 R HA -0.235 4.102 4.340 -0.005 0.000 0.239 381 R C 2.401 178.793 176.300 0.154 0.000 1.137 381 R CA 1.868 58.037 56.100 0.116 0.000 0.943 381 R CB -0.452 29.903 30.300 0.091 0.000 0.850 381 R HN 0.219 nan 8.270 nan 0.000 0.433 382 L N 1.424 122.763 121.223 0.193 0.000 2.079 382 L HA -0.176 4.161 4.340 -0.005 0.000 0.210 382 L C 1.759 178.793 176.870 0.272 0.000 1.081 382 L CA 1.964 56.955 54.840 0.251 0.000 0.752 382 L CB -0.734 41.493 42.059 0.279 0.000 0.896 382 L HN 0.199 nan 8.230 nan 0.000 0.433 383 N N -1.165 117.665 118.700 0.216 0.000 2.216 383 N HA -0.224 4.513 4.740 -0.005 0.000 0.183 383 N C 1.897 177.487 175.510 0.134 0.000 1.017 383 N CA 1.089 54.250 53.050 0.184 0.000 0.861 383 N CB -0.111 38.452 38.487 0.127 0.000 0.986 383 N HN 0.392 nan 8.380 nan 0.000 0.428 384 Q N 0.395 120.262 119.800 0.111 0.000 2.096 384 Q HA -0.026 4.311 4.340 -0.005 0.000 0.204 384 Q C 1.857 177.906 176.000 0.082 0.000 0.982 384 Q CA 1.431 57.278 55.803 0.072 0.000 0.850 384 Q CB -0.351 28.426 28.738 0.067 0.000 0.901 384 Q HN 0.488 nan 8.270 nan 0.000 0.422 385 L N -0.581 120.736 121.223 0.158 0.000 2.056 385 L HA -0.130 4.207 4.340 -0.005 0.000 0.207 385 L C 2.389 179.397 176.870 0.230 0.000 1.078 385 L CA 1.005 55.991 54.840 0.245 0.000 0.749 385 L CB -0.803 41.456 42.059 0.333 0.000 0.901 385 L HN 0.290 nan 8.230 nan 0.000 0.433 386 A N 0.671 123.539 122.820 0.081 0.000 1.858 386 A HA -0.183 4.135 4.320 -0.005 0.000 0.216 386 A C 2.175 179.478 177.584 -0.468 0.000 1.190 386 A CA 1.517 53.274 52.037 -0.467 0.000 0.617 386 A CB -0.541 18.240 19.000 -0.365 0.000 0.827 386 A HN 0.280 nan 8.150 nan 0.000 0.443 387 I N 0.128 120.545 120.570 -0.255 0.000 2.163 387 I HA -0.255 3.912 4.170 -0.005 0.000 0.243 387 I C 2.275 178.243 176.117 -0.249 0.000 1.085 387 I CA 1.794 62.929 61.300 -0.274 0.000 1.347 387 I CB -1.903 36.011 38.000 -0.142 0.000 1.044 387 I HN 0.462 nan 8.210 nan 0.000 0.408 388 E N -0.221 119.890 120.200 -0.148 0.000 2.160 388 E HA -0.230 4.117 4.350 -0.005 0.000 0.195 388 E C 2.219 178.692 176.600 -0.212 0.000 0.991 388 E CA 0.950 57.262 56.400 -0.147 0.000 0.810 388 E CB -0.155 29.488 29.700 -0.095 0.000 0.742 388 E HN 0.576 nan 8.360 nan 0.000 0.466 389 H N -0.089 118.886 119.070 -0.160 0.000 2.363 389 H HA -0.076 4.477 4.556 -0.005 0.000 0.301 389 H C 2.264 177.438 175.328 -0.256 0.000 1.074 389 H CA 0.971 56.951 56.048 -0.112 0.000 1.354 389 H CB 0.041 29.825 29.762 0.036 0.000 1.397 389 H HN 0.129 nan 8.280 nan 0.000 0.516 390 L N 1.092 122.035 121.223 -0.466 0.000 2.083 390 L HA -0.113 4.224 4.340 -0.005 0.000 0.209 390 L C 1.975 178.659 176.870 -0.309 0.000 1.083 390 L CA 1.339 55.805 54.840 -0.624 0.000 0.752 390 L CB -0.681 40.731 42.059 -1.078 0.000 0.899 390 L HN 0.156 nan 8.230 nan 0.000 0.433 391 L N -0.225 120.854 121.223 -0.240 0.000 2.610 391 L HA 0.146 4.483 4.340 -0.005 0.000 0.232 391 L C 1.442 178.241 176.870 -0.118 0.000 1.149 391 L CA 0.670 55.414 54.840 -0.160 0.000 0.872 391 L CB -1.170 40.803 42.059 -0.142 0.000 0.992 391 L HN 0.608 nan 8.230 nan 0.000 0.447 392 G N 0.246 108.980 108.800 -0.109 0.000 2.198 392 G HA2 -0.349 3.608 3.960 -0.005 0.000 0.260 392 G HA3 -0.349 3.608 3.960 -0.005 0.000 0.260 392 G C 1.061 175.908 174.900 -0.087 0.000 1.025 392 G CA 0.719 45.775 45.100 -0.073 0.000 0.769 392 G HN 0.419 nan 8.290 nan 0.000 0.507 393 S N -0.923 114.702 115.700 -0.124 0.000 2.406 393 S HA 0.174 4.641 4.470 -0.005 0.000 0.224 393 S C 1.708 176.220 174.600 -0.148 0.000 1.030 393 S CA 1.092 59.221 58.200 -0.119 0.000 0.958 393 S CB 0.057 63.188 63.200 -0.115 0.000 0.811 393 S HN 0.656 nan 8.310 nan 0.000 0.489 394 R N 0.000 120.345 120.500 -0.259 0.000 2.786 394 R HA 0.000 4.337 4.340 -0.005 0.000 0.208 394 R CA 0.000 55.926 56.100 -0.291 0.000 0.921 394 R CB 0.000 29.883 30.300 -0.695 0.000 0.687 394 R HN 0.000 nan 8.270 nan 0.000 0.535