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 3m5i_1_A DATA FIRST_RESID 10 DATA SEQUENCE GDKICLGHHA VANGTKVNTL TERGIEVVNA TETVETTNIK KIcTQGKRPT DATA SEQUENCE DLGQcGLLGT LIGPPQcDQF LEFSSDLIIE RREGTDIcYP GRFTNEESLR DATA SEQUENCE QILRRSGGIG KESMGFTYSG IRTNGATSAc TRSXGSSFYA EMKWLLSNNA DATA SEQUENCE AFPQMTKAYR NPRNKPALII WGVHHSESVS EQTKLYGSGN KLITVRSSKY DATA SEQUENCE QQSFTPNPGA RXXXXXXXXR IDFHWLLLDP NDTVTFTFNG AFIAPDRTSF DATA SEQUENCE FRXGESLGVQ SDAPLDScRG DcFHSGGTIV SSLPFQNINS RTVGKcPRYV DATA SEQUENCE KQKSLLLATG MRNVPE 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 10 G HA2 0.000 nan 3.960 nan 0.000 0.244 10 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 10 G C 0.000 174.899 174.900 -0.002 0.000 0.946 10 G CA 0.000 45.099 45.100 -0.002 0.000 0.502 11 D N 1.309 121.708 120.400 -0.002 0.000 2.362 11 D HA 0.461 5.100 4.640 -0.001 0.000 0.242 11 D C 0.373 176.672 176.300 -0.002 0.000 1.132 11 D CA 0.385 54.384 54.000 -0.002 0.000 0.907 11 D CB 1.865 42.664 40.800 -0.002 0.000 1.195 11 D HN 0.651 nan 8.370 nan 0.000 0.429 12 K N -0.188 120.211 120.400 -0.003 0.000 2.546 12 K HA 0.648 4.968 4.320 -0.001 0.000 0.264 12 K C -1.444 175.154 176.600 -0.004 0.000 0.937 12 K CA -0.870 55.415 56.287 -0.003 0.000 0.833 12 K CB 1.826 34.324 32.500 -0.004 0.000 1.378 12 K HN 0.368 nan 8.250 nan 0.000 0.432 13 I N 1.872 122.440 120.570 -0.004 0.000 2.569 13 I HA 0.490 4.659 4.170 -0.001 0.000 0.296 13 I C -1.190 174.924 176.117 -0.005 0.000 1.028 13 I CA -0.596 60.701 61.300 -0.004 0.000 1.082 13 I CB 1.432 39.430 38.000 -0.003 0.000 1.264 13 I HN 0.886 nan 8.210 nan 0.000 0.429 14 C N 6.328 125.624 119.300 -0.008 0.000 2.562 14 C HA 0.652 5.112 4.460 -0.001 0.000 0.332 14 C C -0.361 174.623 174.990 -0.010 0.000 1.201 14 C CA -0.750 58.262 59.018 -0.010 0.000 1.803 14 C CB 1.510 29.241 27.740 -0.015 0.000 2.328 14 C HN 0.561 nan 8.230 nan 0.000 0.500 15 L N 1.631 122.849 121.223 -0.009 0.000 2.346 15 L HA 0.853 5.192 4.340 -0.001 0.000 0.274 15 L C 0.469 177.331 176.870 -0.013 0.000 1.007 15 L CA 0.291 55.127 54.840 -0.005 0.000 0.818 15 L CB 1.743 43.806 42.059 0.005 0.000 1.284 15 L HN 0.949 nan 8.230 nan 0.000 0.424 16 G N -0.125 108.664 108.800 -0.019 0.000 2.600 16 G HA2 0.623 4.583 3.960 -0.001 0.000 0.293 16 G HA3 0.623 4.583 3.960 -0.001 0.000 0.293 16 G C -2.011 172.868 174.900 -0.033 0.000 1.408 16 G CA -0.533 44.522 45.100 -0.075 0.000 0.782 16 G HN 0.736 nan 8.290 nan 0.000 0.482 17 H N -2.032 117.011 119.070 -0.045 0.000 2.907 17 H HA 0.795 5.349 4.556 -0.004 0.000 0.361 17 H C -0.129 175.181 175.328 -0.030 0.000 1.194 17 H CA -0.962 55.024 56.048 -0.104 0.000 1.152 17 H CB 0.979 30.658 29.762 -0.139 0.000 1.867 17 H HN 0.826 nan 8.280 nan 0.000 0.561 18 H N 0.344 119.500 119.070 0.144 0.000 2.534 18 H HA 0.833 5.391 4.556 0.003 0.000 0.364 18 H C -0.764 174.634 175.328 0.117 0.000 1.328 18 H CA -0.810 55.282 56.048 0.074 0.000 1.415 18 H CB 0.399 30.193 29.762 0.054 0.000 1.573 18 H HN 0.979 nan 8.280 nan 0.000 0.601 19 A N 0.065 123.041 122.820 0.261 0.000 2.605 19 A HA 0.574 4.894 4.320 -0.001 0.000 0.294 19 A C -0.840 176.750 177.584 0.011 0.000 1.062 19 A CA -0.310 51.812 52.037 0.142 0.000 0.682 19 A CB 0.927 20.001 19.000 0.124 0.000 1.278 19 A HN 1.146 nan 8.150 nan 0.000 0.410 20 V N -0.873 119.033 119.914 -0.014 0.000 2.975 20 V HA 0.848 4.967 4.120 -0.001 0.000 0.318 20 V C 1.329 177.419 176.094 -0.005 0.000 1.077 20 V CA 0.096 62.379 62.300 -0.029 0.000 1.000 20 V CB 0.882 32.673 31.823 -0.052 0.000 1.066 20 V HN 2.092 nan 8.190 nan 0.000 0.452 21 A N 2.083 124.898 122.820 -0.008 0.000 1.859 21 A HA -0.083 4.237 4.320 -0.001 0.000 0.217 21 A C 1.008 178.592 177.584 0.001 0.000 1.198 21 A CA 2.073 54.109 52.037 -0.002 0.000 0.629 21 A CB -0.840 18.157 19.000 -0.005 0.000 0.830 21 A HN 1.217 nan 8.150 nan 0.000 0.446 22 N N -0.750 117.948 118.700 -0.003 0.000 2.549 22 N HA 0.409 5.149 4.740 -0.001 0.000 0.281 22 N C 0.029 175.537 175.510 -0.004 0.000 1.084 22 N CA 0.216 53.265 53.050 -0.001 0.000 0.862 22 N CB 1.182 39.668 38.487 -0.001 0.000 1.333 22 N HN 0.237 nan 8.380 nan 0.000 0.523 23 G N 1.076 109.876 108.800 0.001 0.000 2.489 23 G HA2 0.465 4.424 3.960 -0.001 0.000 0.271 23 G HA3 0.465 4.424 3.960 -0.001 0.000 0.271 23 G C -0.245 174.655 174.900 -0.001 0.000 1.427 23 G CA -0.165 44.935 45.100 -0.001 0.000 1.057 23 G HN 0.606 nan 8.290 nan 0.000 0.532 24 T N -1.367 113.187 114.554 0.000 0.000 2.885 24 T HA 0.585 4.934 4.350 -0.001 0.000 0.285 24 T C -0.659 174.041 174.700 0.001 0.000 1.019 24 T CA -0.902 61.198 62.100 -0.000 0.000 1.010 24 T CB 1.990 70.857 68.868 -0.001 0.000 1.022 24 T HN 0.425 nan 8.240 nan 0.000 0.466 25 K N 1.773 122.173 120.400 -0.000 0.000 2.276 25 K HA 0.598 4.918 4.320 -0.001 0.000 0.285 25 K C 0.059 176.657 176.600 -0.002 0.000 1.062 25 K CA -0.852 55.434 56.287 -0.001 0.000 0.918 25 K CB 1.134 33.633 32.500 -0.002 0.000 1.055 25 K HN 0.611 nan 8.250 nan 0.000 0.477 26 V N -0.711 119.202 119.914 -0.002 0.000 3.113 26 V HA 0.520 4.640 4.120 -0.001 0.000 0.316 26 V C -0.759 175.330 176.094 -0.007 0.000 1.125 26 V CA -1.189 61.109 62.300 -0.004 0.000 1.026 26 V CB 1.966 33.788 31.823 -0.001 0.000 1.080 26 V HN 0.573 nan 8.190 nan 0.000 0.444 27 N N 1.467 120.161 118.700 -0.010 0.000 2.405 27 N HA 0.731 5.470 4.740 -0.001 0.000 0.299 27 N C 0.038 175.541 175.510 -0.012 0.000 1.075 27 N CA -0.095 52.947 53.050 -0.013 0.000 0.884 27 N CB 1.970 40.446 38.487 -0.019 0.000 1.194 27 N HN 1.108 nan 8.380 nan 0.000 0.491 28 T N -2.199 112.348 114.554 -0.011 0.000 2.735 28 T HA 0.456 4.805 4.350 -0.001 0.000 0.262 28 T C 1.473 176.165 174.700 -0.013 0.000 0.955 28 T CA -0.726 61.368 62.100 -0.011 0.000 1.022 28 T CB 0.381 69.243 68.868 -0.009 0.000 1.455 28 T HN 0.203 nan 8.240 nan 0.000 0.583 29 L N 0.744 121.961 121.223 -0.011 0.000 2.179 29 L HA 0.060 4.400 4.340 -0.001 0.000 0.208 29 L C 2.675 179.538 176.870 -0.011 0.000 1.096 29 L CA 1.603 56.436 54.840 -0.012 0.000 0.779 29 L CB -0.460 41.593 42.059 -0.010 0.000 0.922 29 L HN 0.993 nan 8.230 nan 0.000 0.443 30 T N -5.290 109.258 114.554 -0.010 0.000 2.975 30 T HA 0.157 4.507 4.350 -0.001 0.000 0.257 30 T C 0.441 175.136 174.700 -0.008 0.000 1.003 30 T CA -0.316 61.779 62.100 -0.009 0.000 0.932 30 T CB 0.599 69.462 68.868 -0.008 0.000 1.087 30 T HN 0.122 nan 8.240 nan 0.000 0.512 31 E N 0.528 120.722 120.200 -0.009 0.000 2.317 31 E HA 0.548 4.898 4.350 -0.001 0.000 0.270 31 E C -1.370 175.224 176.600 -0.009 0.000 0.885 31 E CA -1.002 55.393 56.400 -0.008 0.000 0.760 31 E CB 2.148 31.844 29.700 -0.006 0.000 1.227 31 E HN 0.115 nan 8.360 nan 0.000 0.434 32 R N 1.693 122.187 120.500 -0.009 0.000 2.387 32 R HA 0.437 4.776 4.340 -0.001 0.000 0.314 32 R C 0.007 176.302 176.300 -0.008 0.000 0.958 32 R CA 0.601 56.695 56.100 -0.010 0.000 0.846 32 R CB 1.132 31.425 30.300 -0.012 0.000 1.147 32 R HN 0.800 nan 8.270 nan 0.000 0.447 33 G N 4.232 113.027 108.800 -0.008 0.000 2.176 33 G HA2 -0.283 3.676 3.960 -0.001 0.000 0.252 33 G HA3 -0.283 3.676 3.960 -0.001 0.000 0.252 33 G C 0.069 174.967 174.900 -0.003 0.000 1.024 33 G CA 0.311 45.407 45.100 -0.006 0.000 0.755 33 G HN 0.654 nan 8.290 nan 0.000 0.507 34 I N 0.547 121.115 120.570 -0.003 0.000 2.517 34 I HA 0.323 4.492 4.170 -0.001 0.000 0.285 34 I C 0.781 176.900 176.117 0.002 0.000 1.106 34 I CA -0.455 60.845 61.300 -0.000 0.000 1.402 34 I CB 0.467 38.466 38.000 -0.002 0.000 1.399 34 I HN 0.279 nan 8.210 nan 0.000 0.535 35 E N 6.828 127.031 120.200 0.006 0.000 2.344 35 E HA 0.289 4.638 4.350 -0.001 0.000 0.270 35 E C -0.905 175.703 176.600 0.012 0.000 1.021 35 E CA -0.400 56.005 56.400 0.009 0.000 0.887 35 E CB 0.929 30.635 29.700 0.011 0.000 0.997 35 E HN 0.518 nan 8.360 nan 0.000 0.429 36 V N 1.049 120.970 119.914 0.013 0.000 3.074 36 V HA 0.297 4.417 4.120 -0.001 0.000 0.314 36 V C 0.895 177.002 176.094 0.021 0.000 1.117 36 V CA -0.878 61.433 62.300 0.019 0.000 1.014 36 V CB 1.479 33.311 31.823 0.014 0.000 1.057 36 V HN 0.543 nan 8.190 nan 0.000 0.438 37 V N 0.897 120.833 119.914 0.036 0.000 2.295 37 V HA -0.034 4.086 4.120 -0.001 0.000 0.246 37 V C 0.951 177.039 176.094 -0.010 0.000 1.049 37 V CA 2.564 64.873 62.300 0.016 0.000 1.024 37 V CB -0.865 30.982 31.823 0.040 0.000 0.648 37 V HN 1.040 nan 8.190 nan 0.000 0.447 38 N N -1.276 117.427 118.700 0.005 0.000 2.264 38 N HA 0.666 5.406 4.740 -0.001 0.000 0.288 38 N C -1.143 174.371 175.510 0.007 0.000 1.094 38 N CA 0.337 53.386 53.050 -0.001 0.000 0.817 38 N CB 2.117 40.601 38.487 -0.006 0.000 1.604 38 N HN 0.313 nan 8.380 nan 0.000 0.473 39 A N 0.660 123.482 122.820 0.003 0.000 2.587 39 A HA 0.750 5.069 4.320 -0.001 0.000 0.293 39 A C -1.038 176.549 177.584 0.005 0.000 1.087 39 A CA -0.570 51.471 52.037 0.006 0.000 0.692 39 A CB 1.588 20.591 19.000 0.005 0.000 1.291 39 A HN 0.469 nan 8.150 nan 0.000 0.407 40 T N -0.273 114.285 114.554 0.008 0.000 2.907 40 T HA 0.560 4.909 4.350 -0.001 0.000 0.292 40 T C -0.780 173.928 174.700 0.013 0.000 1.043 40 T CA -0.257 61.847 62.100 0.008 0.000 1.003 40 T CB 1.399 70.270 68.868 0.005 0.000 1.084 40 T HN 0.769 nan 8.240 nan 0.000 0.483 41 E N 0.787 120.994 120.200 0.013 0.000 2.338 41 E HA 0.305 4.655 4.350 -0.001 0.000 0.272 41 E C 1.016 177.635 176.600 0.031 0.000 1.029 41 E CA 0.185 56.597 56.400 0.020 0.000 0.872 41 E CB 0.953 30.661 29.700 0.014 0.000 1.015 41 E HN 0.720 nan 8.360 nan 0.000 0.417 42 T N 0.015 114.606 114.554 0.062 0.000 3.010 42 T HA 0.225 4.575 4.350 -0.001 0.000 0.257 42 T C 0.162 174.949 174.700 0.145 0.000 1.020 42 T CA -0.268 61.893 62.100 0.102 0.000 0.938 42 T CB 0.202 69.188 68.868 0.196 0.000 1.049 42 T HN 0.130 nan 8.240 nan 0.000 0.522 43 V N 2.526 122.503 119.914 0.106 0.000 2.328 43 V HA 0.509 4.629 4.120 -0.001 0.000 0.278 43 V C -0.236 175.884 176.094 0.042 0.000 1.021 43 V CA -0.987 61.368 62.300 0.091 0.000 0.838 43 V CB 1.083 32.931 31.823 0.041 0.000 0.999 43 V HN 0.331 nan 8.190 nan 0.000 0.447 44 E N 3.526 123.747 120.200 0.036 0.000 2.290 44 E HA 0.294 4.644 4.350 -0.001 0.000 0.277 44 E C 0.928 177.538 176.600 0.017 0.000 1.035 44 E CA 0.310 56.720 56.400 0.017 0.000 0.873 44 E CB 1.241 30.945 29.700 0.006 0.000 1.029 44 E HN 0.814 nan 8.360 nan 0.000 0.419 45 T N -0.469 114.093 114.554 0.014 0.000 3.004 45 T HA 0.153 4.502 4.350 -0.001 0.000 0.266 45 T C 0.295 175.006 174.700 0.019 0.000 0.986 45 T CA -0.321 61.789 62.100 0.016 0.000 0.902 45 T CB 0.108 68.983 68.868 0.013 0.000 1.118 45 T HN 0.311 nan 8.240 nan 0.000 0.522 46 T N 4.192 118.757 114.554 0.018 0.000 2.729 46 T HA 0.446 4.796 4.350 -0.001 0.000 0.296 46 T C -0.367 174.353 174.700 0.033 0.000 0.928 46 T CA -0.418 61.695 62.100 0.023 0.000 1.045 46 T CB 0.660 69.538 68.868 0.017 0.000 0.902 46 T HN 0.347 nan 8.240 nan 0.000 0.500 47 N N 3.047 121.777 118.700 0.050 0.000 2.430 47 N HA 0.356 5.095 4.740 -0.001 0.000 0.292 47 N C -0.833 174.722 175.510 0.075 0.000 1.051 47 N CA -0.737 52.365 53.050 0.086 0.000 0.917 47 N CB 0.604 39.172 38.487 0.134 0.000 1.164 47 N HN 0.473 nan 8.380 nan 0.000 0.484 48 I N 3.221 123.836 120.570 0.076 0.000 2.312 48 I HA 0.147 4.316 4.170 -0.001 0.000 0.291 48 I C 0.933 177.081 176.117 0.052 0.000 1.031 48 I CA -0.337 60.995 61.300 0.053 0.000 1.293 48 I CB 0.925 38.949 38.000 0.039 0.000 1.403 48 I HN 0.405 nan 8.210 nan 0.000 0.484 49 K N 6.573 126.995 120.400 0.036 0.000 2.836 49 K HA 0.139 4.459 4.320 -0.001 0.000 0.236 49 K C -0.296 176.305 176.600 0.002 0.000 1.015 49 K CA 0.234 56.533 56.287 0.019 0.000 1.194 49 K CB -0.264 32.248 32.500 0.019 0.000 1.002 49 K HN 0.517 nan 8.250 nan 0.000 0.479 50 K N 0.553 120.960 120.400 0.011 0.000 2.512 50 K HA 0.405 4.724 4.320 -0.001 0.000 0.263 50 K C -0.742 175.883 176.600 0.042 0.000 0.966 50 K CA -0.874 55.422 56.287 0.014 0.000 0.851 50 K CB 1.962 34.475 32.500 0.022 0.000 1.395 50 K HN -0.115 nan 8.250 nan 0.000 0.440 51 I N 1.926 122.514 120.570 0.031 0.000 2.322 51 I HA 0.089 4.259 4.170 -0.001 0.000 0.292 51 I C -0.124 176.061 176.117 0.113 0.000 1.060 51 I CA -0.495 60.848 61.300 0.072 0.000 1.309 51 I CB 0.335 38.291 38.000 -0.075 0.000 1.415 51 I HN 0.580 nan 8.210 nan 0.000 0.492 52 c N 5.620 124.382 118.600 0.270 0.000 2.383 52 c HA 0.159 4.728 4.570 -0.001 0.000 0.350 52 c C 1.870 176.086 174.090 0.210 0.000 1.173 52 c CA -0.340 56.109 56.329 0.200 0.000 1.645 52 c CB -0.840 41.769 42.510 0.164 0.000 2.221 52 c HN 0.856 nan 8.230 nan 0.000 0.528 53 T N -0.513 114.099 114.554 0.097 0.000 3.086 53 T HA 0.030 4.380 4.350 -0.001 0.000 0.250 53 T C 0.598 175.333 174.700 0.059 0.000 1.074 53 T CA 0.103 62.237 62.100 0.057 0.000 0.988 53 T CB -0.007 68.862 68.868 0.002 0.000 0.988 53 T HN 0.725 nan 8.240 nan 0.000 0.530 54 Q N 0.933 120.772 119.800 0.064 0.000 2.255 54 Q HA 0.358 4.697 4.340 -0.001 0.000 0.280 54 Q C 1.324 177.355 176.000 0.050 0.000 1.068 54 Q CA 1.254 57.086 55.803 0.047 0.000 0.911 54 Q CB 0.061 28.823 28.738 0.040 0.000 1.157 54 Q HN 0.693 nan 8.270 nan 0.000 0.380 55 G N 3.842 112.665 108.800 0.039 0.000 2.317 55 G HA2 -0.252 3.707 3.960 -0.001 0.000 0.227 55 G HA3 -0.252 3.707 3.960 -0.001 0.000 0.227 55 G C 0.003 174.927 174.900 0.040 0.000 1.042 55 G CA 0.215 45.338 45.100 0.038 0.000 0.623 55 G HN 0.521 nan 8.290 nan 0.000 0.509 56 K N 0.430 120.858 120.400 0.047 0.000 2.098 56 K HA 0.733 5.053 4.320 -0.001 0.000 0.244 56 K C 0.430 177.046 176.600 0.027 0.000 1.014 56 K CA -0.376 55.935 56.287 0.039 0.000 0.917 56 K CB 0.505 33.030 32.500 0.041 0.000 1.072 56 K HN 0.300 nan 8.250 nan 0.000 0.477 57 R N 1.963 122.478 120.500 0.025 0.000 2.287 57 R HA 0.291 4.631 4.340 -0.001 0.000 0.316 57 R C -2.347 173.966 176.300 0.021 0.000 1.050 57 R CA -1.756 54.361 56.100 0.028 0.000 0.983 57 R CB 0.729 31.053 30.300 0.041 0.000 1.140 57 R HN 0.433 nan 8.270 nan 0.000 0.528 58 P HA 0.183 nan 4.420 nan 0.000 0.278 58 P C -0.644 176.645 177.300 -0.018 0.000 1.258 58 P CA -0.464 62.615 63.100 -0.036 0.000 0.811 58 P CB 1.328 32.993 31.700 -0.059 0.000 1.063 59 T N 0.647 115.158 114.554 -0.073 0.000 3.038 59 T HA 0.158 4.508 4.350 -0.001 0.000 0.344 59 T C -0.971 173.593 174.700 -0.228 0.000 1.054 59 T CA -0.159 61.867 62.100 -0.122 0.000 1.092 59 T CB -0.080 68.673 68.868 -0.192 0.000 1.031 59 T HN 0.287 nan 8.240 nan 0.000 0.482 60 D N 3.099 123.402 120.400 -0.162 0.000 2.352 60 D HA 0.172 4.812 4.640 -0.001 0.000 0.245 60 D C 1.138 177.252 176.300 -0.311 0.000 1.224 60 D CA -0.417 53.468 54.000 -0.190 0.000 0.879 60 D CB 0.604 41.346 40.800 -0.096 0.000 1.057 60 D HN 0.431 nan 8.370 nan 0.000 0.491 61 L N 3.314 124.250 121.223 -0.479 0.000 2.622 61 L HA 0.074 4.414 4.340 -0.001 0.000 0.233 61 L C 1.995 178.630 176.870 -0.392 0.000 1.156 61 L CA 0.384 54.782 54.840 -0.737 0.000 0.866 61 L CB -0.841 40.830 42.059 -0.647 0.000 0.980 61 L HN 0.705 nan 8.230 nan 0.000 0.448 62 G N 0.630 109.314 108.800 -0.193 0.000 2.693 62 G HA2 -0.456 3.503 3.960 -0.001 0.000 0.354 62 G HA3 -0.456 3.503 3.960 -0.001 0.000 0.354 62 G C 0.809 175.666 174.900 -0.072 0.000 1.207 62 G CA 0.938 45.992 45.100 -0.077 0.000 0.958 62 G HN 0.454 nan 8.290 nan 0.000 0.560 63 Q N -0.625 119.163 119.800 -0.019 0.000 2.425 63 Q HA 0.203 4.543 4.340 -0.001 0.000 0.204 63 Q C 1.242 177.228 176.000 -0.023 0.000 0.933 63 Q CA 0.286 56.080 55.803 -0.016 0.000 0.939 63 Q CB 0.439 29.182 28.738 0.009 0.000 1.044 63 Q HN 0.506 nan 8.270 nan 0.000 0.513 64 c N 1.673 120.247 118.600 -0.043 0.000 2.373 64 c HA 0.580 5.149 4.570 -0.001 0.000 0.354 64 c C 1.108 175.111 174.090 -0.145 0.000 1.249 64 c CA -0.814 55.479 56.329 -0.061 0.000 1.784 64 c CB -0.624 41.879 42.510 -0.012 0.000 2.408 64 c HN 0.475 nan 8.230 nan 0.000 0.542 65 G N 5.162 113.904 108.800 -0.097 0.000 2.491 65 G HA2 0.313 4.273 3.960 -0.001 0.000 0.242 65 G HA3 0.313 4.273 3.960 -0.001 0.000 0.242 65 G C 0.598 175.400 174.900 -0.164 0.000 1.266 65 G CA -0.294 44.734 45.100 -0.120 0.000 0.844 65 G HN 1.037 nan 8.290 nan 0.000 0.571 66 L N 2.363 123.470 121.223 -0.193 0.000 2.013 66 L HA -0.134 4.206 4.340 -0.001 0.000 0.212 66 L C 2.561 179.307 176.870 -0.206 0.000 1.073 66 L CA 1.726 56.439 54.840 -0.211 0.000 0.753 66 L CB -0.503 41.435 42.059 -0.202 0.000 0.890 66 L HN 0.578 nan 8.230 nan 0.000 0.432 67 L N -0.709 120.354 121.223 -0.266 0.000 2.362 67 L HA -0.063 4.276 4.340 -0.001 0.000 0.219 67 L C 2.496 179.229 176.870 -0.228 0.000 1.134 67 L CA 0.729 55.331 54.840 -0.398 0.000 0.807 67 L CB -1.338 40.291 42.059 -0.716 0.000 0.927 67 L HN 0.501 nan 8.230 nan 0.000 0.447 68 G N 0.569 109.298 108.800 -0.119 0.000 2.469 68 G HA2 -0.344 3.615 3.960 -0.001 0.000 0.219 68 G HA3 -0.344 3.615 3.960 -0.001 0.000 0.219 68 G C 1.663 176.538 174.900 -0.040 0.000 1.150 68 G CA 1.442 46.515 45.100 -0.046 0.000 0.763 68 G HN 0.465 nan 8.290 nan 0.000 0.561 69 T N -0.324 114.213 114.554 -0.029 0.000 2.918 69 T HA -0.043 4.307 4.350 -0.001 0.000 0.271 69 T C 2.215 176.925 174.700 0.017 0.000 1.104 69 T CA 1.328 63.461 62.100 0.055 0.000 1.114 69 T CB -0.210 68.755 68.868 0.161 0.000 0.855 69 T HN 0.266 nan 8.240 nan 0.000 0.518 70 L N 0.040 121.221 121.223 -0.070 0.000 2.298 70 L HA 0.350 4.690 4.340 -0.001 0.000 0.209 70 L C 2.603 179.381 176.870 -0.154 0.000 1.084 70 L CA 0.711 55.487 54.840 -0.107 0.000 0.816 70 L CB -0.280 41.688 42.059 -0.151 0.000 0.967 70 L HN 0.377 nan 8.230 nan 0.000 0.460 71 I N -3.634 116.801 120.570 -0.226 0.000 3.616 71 I HA 0.423 4.592 4.170 -0.001 0.000 0.296 71 I C 1.037 177.051 176.117 -0.172 0.000 1.226 71 I CA 0.592 61.653 61.300 -0.398 0.000 1.394 71 I CB 0.259 37.654 38.000 -1.008 0.000 1.171 71 I HN 0.163 nan 8.210 nan 0.000 0.442 72 G N 3.540 112.319 108.800 -0.036 0.000 2.520 72 G HA2 -0.118 3.841 3.960 -0.001 0.000 0.264 72 G HA3 -0.118 3.841 3.960 -0.001 0.000 0.264 72 G C -2.582 172.395 174.900 0.128 0.000 1.140 72 G CA -0.299 44.835 45.100 0.056 0.000 1.012 72 G HN 0.363 nan 8.290 nan 0.000 0.511 73 P HA 0.238 nan 4.420 nan 0.000 0.274 73 P C -1.431 175.870 177.300 0.003 0.000 1.237 73 P CA -1.468 61.655 63.100 0.038 0.000 0.793 73 P CB 1.023 32.790 31.700 0.113 0.000 0.977 74 P HA -0.216 nan 4.420 nan 0.000 0.217 74 P C 1.460 178.764 177.300 0.006 0.000 1.148 74 P CA 1.809 64.898 63.100 -0.018 0.000 0.828 74 P CB -0.250 31.435 31.700 -0.026 0.000 0.783 75 Q N -0.812 119.001 119.800 0.021 0.000 2.437 75 Q HA -0.075 4.265 4.340 -0.001 0.000 0.210 75 Q C 1.222 177.275 176.000 0.087 0.000 0.972 75 Q CA 1.223 57.051 55.803 0.041 0.000 0.903 75 Q CB -1.240 27.520 28.738 0.036 0.000 0.967 75 Q HN 0.261 nan 8.270 nan 0.000 0.486 76 c N 1.300 119.951 118.600 0.085 0.000 3.104 76 c HA 0.184 4.754 4.570 -0.001 0.000 0.284 76 c C 1.343 175.486 174.090 0.088 0.000 1.326 76 c CA -0.494 55.924 56.329 0.149 0.000 1.725 76 c CB -0.120 42.458 42.510 0.113 0.000 2.156 76 c HN 0.371 nan 8.230 nan 0.000 0.638 77 D N 2.192 122.603 120.400 0.019 0.000 2.172 77 D HA -0.198 4.442 4.640 -0.001 0.000 0.196 77 D C 1.949 178.201 176.300 -0.081 0.000 0.999 77 D CA 1.533 55.520 54.000 -0.022 0.000 0.856 77 D CB -0.252 40.527 40.800 -0.035 0.000 0.934 77 D HN 0.727 nan 8.370 nan 0.000 0.453 78 Q N -1.152 118.523 119.800 -0.209 0.000 2.247 78 Q HA 0.149 4.488 4.340 -0.001 0.000 0.205 78 Q C 0.250 175.823 176.000 -0.712 0.000 0.896 78 Q CA 0.111 55.648 55.803 -0.444 0.000 0.950 78 Q CB -0.004 28.393 28.738 -0.568 0.000 1.054 78 Q HN 0.250 nan 8.270 nan 0.000 0.482 79 F N -0.416 119.526 119.950 -0.014 0.000 2.859 79 F HA 0.297 4.823 4.527 -0.001 0.000 0.324 79 F C 0.920 176.793 175.800 0.121 0.000 1.158 79 F CA -0.426 57.568 58.000 -0.010 0.000 1.147 79 F CB 0.742 39.636 39.000 -0.177 0.000 1.137 79 F HN -0.031 nan 8.300 nan 0.000 0.516 80 L N -0.033 121.313 121.223 0.206 0.000 2.201 80 L HA -0.018 4.321 4.340 -0.001 0.000 0.212 80 L C 0.291 177.276 176.870 0.192 0.000 1.105 80 L CA 1.537 56.476 54.840 0.165 0.000 0.775 80 L CB -0.183 41.923 42.059 0.080 0.000 0.913 80 L HN 0.132 nan 8.230 nan 0.000 0.440 81 E N -0.498 119.833 120.200 0.219 0.000 2.256 81 E HA 0.529 4.879 4.350 -0.001 0.000 0.268 81 E C -1.315 175.472 176.600 0.312 0.000 0.877 81 E CA -0.504 56.002 56.400 0.177 0.000 0.757 81 E CB 2.242 31.994 29.700 0.088 0.000 1.183 81 E HN 0.023 nan 8.360 nan 0.000 0.418 82 F N -0.721 119.279 119.950 0.083 0.000 2.741 82 F HA 0.700 5.227 4.527 -0.001 0.000 0.313 82 F C -1.176 174.666 175.800 0.070 0.000 1.153 82 F CA -0.978 57.077 58.000 0.093 0.000 0.931 82 F CB 1.689 40.785 39.000 0.160 0.000 1.335 82 F HN 0.244 nan 8.300 nan 0.000 0.460 83 S N 1.409 117.210 115.700 0.169 0.000 2.614 83 S HA 0.747 5.217 4.470 -0.001 0.000 0.288 83 S C -1.491 173.212 174.600 0.172 0.000 1.137 83 S CA -0.126 58.100 58.200 0.044 0.000 0.992 83 S CB 1.340 64.561 63.200 0.036 0.000 1.026 83 S HN 1.161 nan 8.310 nan 0.000 0.486 84 S N 2.389 118.165 115.700 0.126 0.000 2.542 84 S HA 0.388 4.858 4.470 -0.001 0.000 0.276 84 S C -1.008 173.634 174.600 0.071 0.000 1.148 84 S CA -0.572 57.716 58.200 0.146 0.000 0.886 84 S CB 1.232 64.596 63.200 0.274 0.000 1.109 84 S HN 0.855 nan 8.310 nan 0.000 0.458 85 D N 2.415 122.840 120.400 0.042 0.000 2.369 85 D HA 0.280 4.919 4.640 -0.001 0.000 0.211 85 D C 0.073 176.371 176.300 -0.003 0.000 1.077 85 D CA 0.034 54.046 54.000 0.020 0.000 0.842 85 D CB 0.275 41.089 40.800 0.023 0.000 0.947 85 D HN 0.207 nan 8.370 nan 0.000 0.509 86 L N 0.914 122.124 121.223 -0.022 0.000 2.573 86 L HA 0.415 4.755 4.340 -0.001 0.000 0.260 86 L C -1.750 175.050 176.870 -0.116 0.000 0.997 86 L CA -0.695 54.083 54.840 -0.103 0.000 0.890 86 L CB 1.281 43.242 42.059 -0.162 0.000 1.179 86 L HN -0.083 nan 8.230 nan 0.000 0.439 87 I N 5.406 125.908 120.570 -0.113 0.000 2.331 87 I HA 0.384 4.554 4.170 -0.001 0.000 0.292 87 I C -0.514 175.483 176.117 -0.200 0.000 0.998 87 I CA -0.277 60.940 61.300 -0.138 0.000 1.267 87 I CB 1.290 39.242 38.000 -0.080 0.000 1.386 87 I HN 0.414 nan 8.210 nan 0.000 0.476 88 I N 6.322 126.752 120.570 -0.232 0.000 2.371 88 I HA 0.228 4.398 4.170 -0.001 0.000 0.282 88 I C 0.036 176.019 176.117 -0.223 0.000 1.031 88 I CA -0.263 60.903 61.300 -0.223 0.000 1.180 88 I CB 0.664 38.536 38.000 -0.212 0.000 1.336 88 I HN 0.496 nan 8.210 nan 0.000 0.467 89 E N 6.024 126.108 120.200 -0.194 0.000 2.316 89 E HA 0.344 4.694 4.350 -0.001 0.000 0.275 89 E C -0.244 176.269 176.600 -0.144 0.000 1.029 89 E CA -0.653 55.639 56.400 -0.180 0.000 0.871 89 E CB 1.016 30.624 29.700 -0.153 0.000 1.022 89 E HN 0.291 nan 8.360 nan 0.000 0.418 90 R N 1.911 122.328 120.500 -0.138 0.000 2.643 90 R HA 0.224 4.564 4.340 -0.001 0.000 0.272 90 R C 0.993 177.244 176.300 -0.082 0.000 0.995 90 R CA -0.537 55.502 56.100 -0.102 0.000 1.032 90 R CB 0.683 30.926 30.300 -0.095 0.000 1.126 90 R HN 0.573 nan 8.270 nan 0.000 0.505 91 R N 1.406 121.869 120.500 -0.062 0.000 2.152 91 R HA -0.099 4.240 4.340 -0.001 0.000 0.232 91 R C 0.829 177.103 176.300 -0.042 0.000 1.117 91 R CA 1.538 57.609 56.100 -0.048 0.000 0.981 91 R CB 0.308 30.586 30.300 -0.037 0.000 0.870 91 R HN 0.555 nan 8.270 nan 0.000 0.451 92 E N -0.181 119.993 120.200 -0.043 0.000 2.489 92 E HA 0.047 4.396 4.350 -0.001 0.000 0.193 92 E C 0.407 176.986 176.600 -0.036 0.000 1.057 92 E CA 0.278 56.658 56.400 -0.033 0.000 0.866 92 E CB 0.142 29.826 29.700 -0.027 0.000 0.916 92 E HN 0.320 nan 8.360 nan 0.000 0.500 93 G N 0.669 109.438 108.800 -0.053 0.000 2.483 93 G HA2 0.339 4.299 3.960 -0.001 0.000 0.248 93 G HA3 0.339 4.299 3.960 -0.001 0.000 0.248 93 G C -0.647 174.230 174.900 -0.039 0.000 1.248 93 G CA -0.016 45.048 45.100 -0.060 0.000 0.838 93 G HN 0.036 nan 8.290 nan 0.000 0.566 94 T N 0.846 115.386 114.554 -0.024 0.000 2.916 94 T HA 0.303 4.653 4.350 -0.001 0.000 0.298 94 T C 0.073 174.782 174.700 0.016 0.000 1.031 94 T CA -0.651 61.452 62.100 0.004 0.000 0.993 94 T CB 2.047 70.928 68.868 0.021 0.000 1.045 94 T HN 0.529 nan 8.240 nan 0.000 0.454 95 D N 1.197 121.620 120.400 0.038 0.000 2.333 95 D HA 0.096 4.736 4.640 -0.001 0.000 0.208 95 D C 0.897 177.275 176.300 0.131 0.000 0.984 95 D CA 0.461 54.496 54.000 0.059 0.000 0.873 95 D CB 0.470 41.317 40.800 0.077 0.000 0.935 95 D HN 0.530 nan 8.370 nan 0.000 0.521 96 I N -1.681 118.983 120.570 0.157 0.000 3.023 96 I HA 0.361 4.531 4.170 -0.001 0.000 0.312 96 I C 0.941 177.177 176.117 0.199 0.000 1.056 96 I CA -1.158 60.294 61.300 0.253 0.000 1.033 96 I CB 1.862 40.012 38.000 0.250 0.000 1.233 96 I HN -0.116 nan 8.210 nan 0.000 0.462 97 c N 0.730 119.460 118.600 0.216 0.000 3.580 97 c HA 0.511 5.081 4.570 -0.001 0.000 0.337 97 c C -0.096 174.089 174.090 0.158 0.000 1.412 97 c CA -0.387 55.983 56.329 0.068 0.000 1.797 97 c CB -1.197 41.223 42.510 -0.151 0.000 2.470 97 c HN 0.807 nan 8.230 nan 0.000 0.691 98 Y N 1.474 121.833 120.300 0.097 0.000 2.441 98 Y HA 0.615 5.164 4.550 -0.001 0.000 0.334 98 Y C -2.726 173.253 175.900 0.131 0.000 1.061 98 Y CA -1.869 56.298 58.100 0.110 0.000 1.032 98 Y CB 1.334 39.872 38.460 0.130 0.000 1.266 98 Y HN -0.038 nan 8.280 nan 0.000 0.441 99 P HA 0.269 nan 4.420 nan 0.000 0.265 99 P C -0.424 176.977 177.300 0.168 0.000 1.167 99 P CA 1.494 64.612 63.100 0.030 0.000 0.760 99 P CB 0.368 31.993 31.700 -0.125 0.000 0.783 100 G N 0.982 109.848 108.800 0.109 0.000 2.316 100 G HA2 0.265 4.225 3.960 -0.001 0.000 0.468 100 G HA3 0.265 4.225 3.960 -0.001 0.000 0.468 100 G C -1.383 173.558 174.900 0.070 0.000 1.523 100 G CA -1.058 44.086 45.100 0.074 0.000 0.972 100 G HN 0.719 nan 8.290 nan 0.000 0.667 101 R N -0.101 120.419 120.500 0.033 0.000 2.828 101 R HA 0.821 5.161 4.340 -0.001 0.000 0.264 101 R C -0.843 175.468 176.300 0.018 0.000 1.022 101 R CA -0.911 55.235 56.100 0.077 0.000 1.021 101 R CB 1.381 31.734 30.300 0.088 0.000 1.163 101 R HN 0.271 nan 8.270 nan 0.000 0.494 102 F N 0.984 120.952 119.950 0.029 0.000 2.418 102 F HA 0.146 4.673 4.527 -0.000 0.000 0.341 102 F C 1.030 176.852 175.800 0.037 0.000 1.120 102 F CA 0.303 58.312 58.000 0.015 0.000 1.232 102 F CB 1.423 40.424 39.000 0.003 0.000 1.175 102 F HN 0.563 nan 8.300 nan 0.000 0.569 103 T N -0.348 114.348 114.554 0.236 0.000 2.889 103 T HA 0.244 4.593 4.350 -0.001 0.000 0.291 103 T C 0.048 175.003 174.700 0.426 0.000 0.995 103 T CA -0.641 61.627 62.100 0.280 0.000 1.092 103 T CB 0.710 69.763 68.868 0.308 0.000 0.954 103 T HN 0.665 nan 8.240 nan 0.000 0.506 104 N N 0.424 119.321 118.700 0.327 0.000 2.741 104 N HA -0.225 4.515 4.740 -0.001 0.000 0.250 104 N C 1.110 176.811 175.510 0.318 0.000 1.115 104 N CA 1.100 54.365 53.050 0.359 0.000 0.724 104 N CB -1.237 37.542 38.487 0.485 0.000 1.090 104 N HN 0.972 nan 8.380 nan 0.000 0.558 105 E N 0.004 120.332 120.200 0.214 0.000 2.136 105 E HA -0.361 3.989 4.350 -0.001 0.000 0.202 105 E C 1.474 178.045 176.600 -0.050 0.000 1.019 105 E CA 1.751 58.173 56.400 0.037 0.000 0.819 105 E CB -0.220 29.511 29.700 0.053 0.000 0.739 105 E HN 0.519 nan 8.360 nan 0.000 0.458 106 E N 1.201 121.412 120.200 0.019 0.000 2.047 106 E HA -0.134 4.215 4.350 -0.001 0.000 0.191 106 E C 2.208 178.799 176.600 -0.015 0.000 0.987 106 E CA 1.897 58.292 56.400 -0.009 0.000 0.799 106 E CB -0.171 29.541 29.700 0.019 0.000 0.752 106 E HN 0.430 nan 8.360 nan 0.000 0.449 107 S N 0.081 115.819 115.700 0.063 0.000 2.402 107 S HA -0.130 4.339 4.470 -0.001 0.000 0.229 107 S C 1.905 176.481 174.600 -0.041 0.000 1.021 107 S CA 0.839 59.089 58.200 0.083 0.000 0.974 107 S CB -0.356 62.978 63.200 0.223 0.000 0.800 107 S HN 0.217 nan 8.310 nan 0.000 0.484 108 L N 2.225 123.343 121.223 -0.175 0.000 2.056 108 L HA 0.075 4.415 4.340 -0.001 0.000 0.207 108 L C 2.554 179.167 176.870 -0.427 0.000 1.078 108 L CA 1.462 55.951 54.840 -0.585 0.000 0.749 108 L CB -0.616 40.880 42.059 -0.938 0.000 0.901 108 L HN 0.196 nan 8.230 nan 0.000 0.433 109 R N -1.033 119.283 120.500 -0.306 0.000 2.073 109 R HA -0.184 4.156 4.340 -0.001 0.000 0.234 109 R C 2.197 178.380 176.300 -0.195 0.000 1.134 109 R CA 1.696 57.650 56.100 -0.242 0.000 0.952 109 R CB -0.528 29.662 30.300 -0.184 0.000 0.850 109 R HN 0.503 nan 8.270 nan 0.000 0.433 110 Q N 0.443 120.154 119.800 -0.148 0.000 2.135 110 Q HA -0.140 4.200 4.340 -0.001 0.000 0.204 110 Q C 2.123 178.029 176.000 -0.156 0.000 0.981 110 Q CA 1.362 57.096 55.803 -0.114 0.000 0.856 110 Q CB -0.088 28.616 28.738 -0.057 0.000 0.902 110 Q HN 0.398 nan 8.270 nan 0.000 0.425 111 I N -0.102 120.340 120.570 -0.214 0.000 2.286 111 I HA -0.247 3.922 4.170 -0.001 0.000 0.245 111 I C 1.993 177.833 176.117 -0.462 0.000 1.104 111 I CA 0.826 61.937 61.300 -0.315 0.000 1.397 111 I CB -0.076 37.732 38.000 -0.320 0.000 1.072 111 I HN 0.201 nan 8.210 nan 0.000 0.417 112 L N 0.281 121.269 121.223 -0.391 0.000 2.141 112 L HA -0.148 4.191 4.340 -0.001 0.000 0.209 112 L C 2.533 179.271 176.870 -0.220 0.000 1.094 112 L CA 1.125 55.770 54.840 -0.326 0.000 0.763 112 L CB -0.449 41.481 42.059 -0.215 0.000 0.908 112 L HN 0.180 nan 8.230 nan 0.000 0.437 113 R N 0.507 120.895 120.500 -0.187 0.000 2.285 113 R HA -0.120 4.220 4.340 -0.001 0.000 0.213 113 R C 1.353 177.581 176.300 -0.120 0.000 1.068 113 R CA 0.857 56.880 56.100 -0.128 0.000 1.004 113 R CB -0.072 30.161 30.300 -0.112 0.000 0.873 113 R HN 0.506 nan 8.270 nan 0.000 0.467 114 R N -0.877 119.520 120.500 -0.172 0.000 2.600 114 R HA 0.152 4.492 4.340 -0.001 0.000 0.392 114 R C 1.265 177.448 176.300 -0.195 0.000 1.032 114 R CA 0.329 56.341 56.100 -0.146 0.000 1.139 114 R CB 0.279 30.506 30.300 -0.122 0.000 1.400 114 R HN -0.048 nan 8.270 nan 0.000 0.566 115 S N 0.359 115.896 115.700 -0.272 0.000 2.428 115 S HA 0.067 4.537 4.470 -0.001 0.000 0.230 115 S C 1.710 176.247 174.600 -0.105 0.000 1.014 115 S CA 0.658 58.669 58.200 -0.315 0.000 0.957 115 S CB -0.235 62.739 63.200 -0.377 0.000 0.784 115 S HN 0.652 nan 8.310 nan 0.000 0.499 116 G N 0.511 109.260 108.800 -0.084 0.000 2.143 116 G HA2 0.278 4.238 3.960 -0.001 0.000 0.248 116 G HA3 0.278 4.238 3.960 -0.001 0.000 0.248 116 G C 0.910 175.746 174.900 -0.105 0.000 0.991 116 G CA 0.175 45.246 45.100 -0.049 0.000 0.689 116 G HN 1.934 nan 8.290 nan 0.000 0.522 117 G N -1.216 107.441 108.800 -0.239 0.000 2.525 117 G HA2 0.406 4.366 3.960 -0.001 0.000 0.685 117 G HA3 0.406 4.366 3.960 -0.001 0.000 0.685 117 G C -0.343 174.234 174.900 -0.537 0.000 1.290 117 G CA -0.170 44.481 45.100 -0.747 0.000 0.915 117 G HN 1.910 nan 8.290 nan 0.000 0.548 118 I N -2.614 117.518 120.570 -0.730 0.000 2.865 118 I HA 0.922 5.091 4.170 -0.001 0.000 0.302 118 I C 0.294 176.314 176.117 -0.162 0.000 1.140 118 I CA -0.897 60.245 61.300 -0.264 0.000 1.021 118 I CB 2.343 40.254 38.000 -0.149 0.000 1.233 118 I HN 1.440 nan 8.210 nan 0.000 0.427 119 G N 2.867 111.642 108.800 -0.042 0.000 2.643 119 G HA2 0.569 4.529 3.960 -0.001 0.000 0.305 119 G HA3 0.569 4.529 3.960 -0.001 0.000 0.305 119 G C -1.174 173.769 174.900 0.071 0.000 1.387 119 G CA -0.682 44.433 45.100 0.026 0.000 0.982 119 G HN 0.405 nan 8.290 nan 0.000 0.501 120 K N 1.198 121.633 120.400 0.058 0.000 2.118 120 K HA 0.519 4.839 4.320 -0.001 0.000 0.267 120 K C -0.353 176.314 176.600 0.111 0.000 0.991 120 K CA -0.432 55.885 56.287 0.050 0.000 0.916 120 K CB 2.407 34.919 32.500 0.021 0.000 1.041 120 K HN 0.659 nan 8.250 nan 0.000 0.455 121 E N 0.426 120.702 120.200 0.127 0.000 2.314 121 E HA 0.155 4.505 4.350 -0.001 0.000 0.272 121 E C -1.209 175.433 176.600 0.070 0.000 0.884 121 E CA -0.417 56.078 56.400 0.157 0.000 0.753 121 E CB 2.275 32.180 29.700 0.341 0.000 1.213 121 E HN 0.475 nan 8.360 nan 0.000 0.432 122 S N 2.838 118.572 115.700 0.056 0.000 2.549 122 S HA 0.099 4.569 4.470 -0.001 0.000 0.279 122 S C 1.126 175.708 174.600 -0.031 0.000 1.321 122 S CA 0.023 58.229 58.200 0.010 0.000 1.054 122 S CB 0.436 63.654 63.200 0.030 0.000 0.899 122 S HN 0.573 nan 8.310 nan 0.000 0.497 123 M N 4.007 123.491 119.600 -0.193 0.000 2.447 123 M HA 0.189 4.669 4.480 -0.001 0.000 0.264 123 M C 1.517 177.627 176.300 -0.317 0.000 1.095 123 M CA 0.793 55.832 55.300 -0.434 0.000 1.125 123 M CB -0.236 31.855 32.600 -0.848 0.000 1.389 123 M HN 0.967 nan 8.290 nan 0.000 0.459 124 G N 1.396 110.083 108.800 -0.189 0.000 2.256 124 G HA2 -0.255 3.704 3.960 -0.001 0.000 0.272 124 G HA3 -0.255 3.704 3.960 -0.001 0.000 0.272 124 G C -0.307 174.521 174.900 -0.120 0.000 1.076 124 G CA -0.477 44.568 45.100 -0.092 0.000 0.882 124 G HN 0.425 nan 8.290 nan 0.000 0.497 125 F N 1.788 121.761 119.950 0.038 0.000 2.444 125 F HA 0.419 4.946 4.527 -0.001 0.000 0.360 125 F C 1.450 177.089 175.800 -0.268 0.000 1.106 125 F CA 0.254 58.166 58.000 -0.146 0.000 1.170 125 F CB 1.056 39.962 39.000 -0.156 0.000 1.113 125 F HN 0.209 nan 8.300 nan 0.000 0.521 126 T N 0.964 115.465 114.554 -0.088 0.000 2.795 126 T HA 0.476 4.825 4.350 -0.001 0.000 0.282 126 T C -0.977 173.595 174.700 -0.213 0.000 0.980 126 T CA -0.689 61.373 62.100 -0.063 0.000 1.012 126 T CB 0.759 69.642 68.868 0.025 0.000 0.936 126 T HN 0.313 nan 8.240 nan 0.000 0.457 127 Y N 1.026 121.414 120.300 0.148 0.000 2.352 127 Y HA 0.590 5.140 4.550 -0.001 0.000 0.339 127 Y C 0.660 176.604 175.900 0.073 0.000 0.992 127 Y CA -0.809 57.364 58.100 0.122 0.000 1.100 127 Y CB 2.245 40.785 38.460 0.133 0.000 1.192 127 Y HN 0.724 nan 8.280 nan 0.000 0.458 128 S N 1.679 117.486 115.700 0.179 0.000 2.478 128 S HA 0.543 5.013 4.470 -0.001 0.000 0.312 128 S C 0.504 175.134 174.600 0.050 0.000 1.094 128 S CA 0.063 58.318 58.200 0.092 0.000 1.081 128 S CB 0.647 63.877 63.200 0.050 0.000 1.007 128 S HN 1.176 nan 8.310 nan 0.000 0.475 129 G N 3.303 112.122 108.800 0.031 0.000 2.147 129 G HA2 -0.209 3.751 3.960 -0.001 0.000 0.244 129 G HA3 -0.209 3.751 3.960 -0.001 0.000 0.244 129 G C -0.170 174.705 174.900 -0.041 0.000 1.005 129 G CA 0.823 45.917 45.100 -0.011 0.000 0.713 129 G HN 1.237 nan 8.290 nan 0.000 0.515 130 I N -4.517 116.049 120.570 -0.006 0.000 3.174 130 I HA 0.866 5.036 4.170 -0.001 0.000 0.313 130 I C -0.089 176.042 176.117 0.023 0.000 1.155 130 I CA -2.202 59.089 61.300 -0.015 0.000 0.977 130 I CB 1.435 39.403 38.000 -0.054 0.000 1.248 130 I HN -0.017 nan 8.210 nan 0.000 0.453 131 R N 0.796 121.312 120.500 0.028 0.000 2.297 131 R HA 0.543 4.883 4.340 -0.001 0.000 0.308 131 R C 0.080 176.359 176.300 -0.035 0.000 1.029 131 R CA -0.123 55.968 56.100 -0.015 0.000 0.929 131 R CB 1.387 31.652 30.300 -0.058 0.000 1.046 131 R HN 0.863 nan 8.270 nan 0.000 0.461 132 T N 1.011 115.530 114.554 -0.057 0.000 3.023 132 T HA -0.042 4.307 4.350 -0.001 0.000 0.249 132 T C 0.765 175.408 174.700 -0.094 0.000 1.050 132 T CA 0.276 62.321 62.100 -0.092 0.000 1.088 132 T CB 0.096 68.941 68.868 -0.039 0.000 0.946 132 T HN 0.627 nan 8.240 nan 0.000 0.480 133 N N 1.924 120.564 118.700 -0.100 0.000 2.484 133 N HA 0.169 4.909 4.740 -0.001 0.000 0.245 133 N C 0.540 175.919 175.510 -0.219 0.000 1.184 133 N CA -0.325 52.660 53.050 -0.108 0.000 0.884 133 N CB -0.550 37.894 38.487 -0.072 0.000 1.182 133 N HN 0.204 nan 8.380 nan 0.000 0.493 134 G N -0.489 108.098 108.800 -0.355 0.000 2.353 134 G HA2 0.451 4.411 3.960 -0.001 0.000 0.239 134 G HA3 0.451 4.411 3.960 -0.001 0.000 0.239 134 G C -0.506 174.072 174.900 -0.536 0.000 1.295 134 G CA 0.017 44.691 45.100 -0.710 0.000 0.884 134 G HN 0.591 nan 8.290 nan 0.000 0.537 135 A N 1.459 123.971 122.820 -0.513 0.000 2.498 135 A HA 0.874 5.194 4.320 -0.001 0.000 0.298 135 A C -0.149 177.406 177.584 -0.048 0.000 1.075 135 A CA -0.392 51.546 52.037 -0.165 0.000 0.714 135 A CB 2.254 21.198 19.000 -0.092 0.000 1.299 135 A HN 1.149 nan 8.150 nan 0.000 0.407 136 T N -0.784 113.888 114.554 0.197 0.000 2.893 136 T HA 0.477 4.826 4.350 -0.001 0.000 0.291 136 T C 1.086 175.888 174.700 0.171 0.000 1.028 136 T CA 0.297 62.554 62.100 0.261 0.000 0.995 136 T CB 1.280 70.440 68.868 0.486 0.000 1.051 136 T HN 1.472 nan 8.240 nan 0.000 0.470 137 S N 2.546 118.328 115.700 0.136 0.000 2.522 137 S HA 0.129 4.599 4.470 -0.001 0.000 0.227 137 S C 2.135 176.782 174.600 0.079 0.000 0.986 137 S CA 0.518 58.767 58.200 0.082 0.000 0.929 137 S CB -0.374 62.859 63.200 0.055 0.000 0.769 137 S HN 0.847 nan 8.310 nan 0.000 0.529 138 A N 0.103 122.995 122.820 0.120 0.000 2.014 138 A HA 0.115 4.434 4.320 -0.001 0.000 0.218 138 A C 2.145 179.751 177.584 0.036 0.000 1.163 138 A CA 0.963 53.053 52.037 0.088 0.000 0.652 138 A CB -0.979 18.105 19.000 0.139 0.000 0.808 138 A HN 0.654 nan 8.150 nan 0.000 0.449 139 c N -0.058 118.559 118.600 0.028 0.000 2.912 139 c HA 0.177 4.747 4.570 -0.001 0.000 0.274 139 c C 1.294 175.368 174.090 -0.026 0.000 1.248 139 c CA 0.435 56.722 56.329 -0.071 0.000 1.694 139 c CB -1.079 41.317 42.510 -0.190 0.000 2.024 139 c HN 0.662 nan 8.230 nan 0.000 0.605 140 T N 1.444 116.009 114.554 0.018 0.000 2.940 140 T HA 0.377 4.726 4.350 -0.001 0.000 0.309 140 T C -0.246 174.457 174.700 0.005 0.000 1.056 140 T CA 0.095 62.207 62.100 0.020 0.000 1.137 140 T CB 0.492 69.375 68.868 0.025 0.000 0.976 140 T HN 0.829 nan 8.240 nan 0.000 0.547 141 R N 0.246 120.749 120.500 0.006 0.000 2.764 141 R HA 0.626 4.965 4.340 -0.001 0.000 0.276 141 R C -0.218 176.084 176.300 0.003 0.000 1.021 141 R CA -0.946 55.154 56.100 -0.000 0.000 0.870 141 R CB 0.438 30.733 30.300 -0.007 0.000 1.293 141 R HN 0.579 nan 8.270 nan 0.000 0.469 145 S N -0.927 114.790 115.700 0.029 0.000 2.638 145 S HA 0.547 5.017 4.470 -0.001 0.000 0.274 145 S C 0.603 175.237 174.600 0.057 0.000 1.157 145 S CA 0.688 58.916 58.200 0.048 0.000 0.826 145 S CB 1.544 64.786 63.200 0.070 0.000 1.139 145 S HN 1.051 nan 8.310 nan 0.000 0.474 146 S N 1.160 116.908 115.700 0.081 0.000 2.671 146 S HA 0.369 4.838 4.470 -0.001 0.000 0.220 146 S C -0.162 174.554 174.600 0.195 0.000 0.951 146 S CA -0.165 58.090 58.200 0.091 0.000 0.932 146 S CB -0.499 62.731 63.200 0.051 0.000 0.777 146 S HN 0.522 nan 8.310 nan 0.000 0.508 147 F N 0.284 120.221 119.950 -0.021 0.000 2.950 147 F HA 0.506 5.033 4.527 -0.000 0.000 0.327 147 F C -1.336 174.422 175.800 -0.071 0.000 1.197 147 F CA -2.718 55.258 58.000 -0.041 0.000 0.954 147 F CB 0.221 39.266 39.000 0.074 0.000 1.442 147 F HN -0.021 nan 8.300 nan 0.000 0.509 148 Y N 1.945 121.746 120.300 -0.831 0.000 2.717 148 Y HA 0.285 4.835 4.550 -0.001 0.000 0.330 148 Y C 1.389 177.153 175.900 -0.228 0.000 1.217 148 Y CA 0.660 58.429 58.100 -0.552 0.000 1.506 148 Y CB 0.495 38.499 38.460 -0.760 0.000 1.268 148 Y HN 0.624 nan 8.280 nan 0.000 0.561 149 A N 2.811 125.646 122.820 0.025 0.000 1.940 149 A HA -0.166 4.154 4.320 -0.001 0.000 0.219 149 A C 1.685 179.295 177.584 0.044 0.000 1.176 149 A CA 1.598 53.657 52.037 0.037 0.000 0.631 149 A CB -0.183 18.833 19.000 0.026 0.000 0.814 149 A HN 0.799 nan 8.150 nan 0.000 0.446 150 E N -1.159 119.050 120.200 0.016 0.000 2.474 150 E HA 0.166 4.516 4.350 -0.001 0.000 0.195 150 E C -0.141 176.468 176.600 0.014 0.000 1.039 150 E CA 0.145 56.546 56.400 0.002 0.000 0.881 150 E CB 0.186 29.859 29.700 -0.045 0.000 0.970 150 E HN 0.477 nan 8.360 nan 0.000 0.486 151 M N 0.448 120.078 119.600 0.049 0.000 2.716 151 M HA 0.416 4.896 4.480 -0.001 0.000 0.307 151 M C -0.386 176.062 176.300 0.246 0.000 1.223 151 M CA -0.560 54.797 55.300 0.096 0.000 0.871 151 M CB 2.070 34.697 32.600 0.044 0.000 1.739 151 M HN -0.309 nan 8.290 nan 0.000 0.475 152 K N 0.917 121.431 120.400 0.190 0.000 2.507 152 K HA 0.275 4.594 4.320 -0.001 0.000 0.252 152 K C -1.457 175.172 176.600 0.049 0.000 0.943 152 K CA -0.551 55.824 56.287 0.146 0.000 0.808 152 K CB 2.442 34.949 32.500 0.012 0.000 1.142 152 K HN 0.597 nan 8.250 nan 0.000 0.426 153 W N 6.545 127.674 121.300 -0.286 0.000 2.481 153 W HA 0.231 4.890 4.660 -0.000 0.000 0.320 153 W C -1.028 175.290 176.519 -0.334 0.000 1.209 153 W CA -0.983 56.053 57.345 -0.515 0.000 1.400 153 W CB -0.191 28.622 29.460 -1.078 0.000 1.361 153 W HN 0.492 nan 8.180 nan 0.000 0.456 154 L N 8.433 129.776 121.223 0.200 0.000 2.292 154 L HA 0.429 4.769 4.340 -0.001 0.000 0.284 154 L C -0.069 177.026 176.870 0.376 0.000 1.065 154 L CA -0.844 54.102 54.840 0.176 0.000 0.806 154 L CB 0.540 42.693 42.059 0.155 0.000 1.175 154 L HN 0.250 nan 8.230 nan 0.000 0.431 155 L N 0.153 121.546 121.223 0.284 0.000 2.332 155 L HA 0.655 4.995 4.340 -0.001 0.000 0.242 155 L C -0.023 177.072 176.870 0.375 0.000 1.127 155 L CA -0.812 54.184 54.840 0.260 0.000 0.948 155 L CB 0.797 42.717 42.059 -0.233 0.000 1.553 155 L HN 0.281 nan 8.230 nan 0.000 0.419 156 S N 0.344 116.201 115.700 0.263 0.000 2.585 156 S HA 0.203 4.673 4.470 -0.001 0.000 0.273 156 S C 0.753 175.384 174.600 0.051 0.000 1.339 156 S CA -0.467 57.856 58.200 0.205 0.000 1.028 156 S CB 0.323 63.620 63.200 0.161 0.000 0.906 156 S HN 0.639 nan 8.310 nan 0.000 0.528 157 N N 2.287 121.005 118.700 0.030 0.000 2.513 157 N HA -0.101 4.639 4.740 -0.001 0.000 0.187 157 N C 0.774 176.272 175.510 -0.020 0.000 1.056 157 N CA 0.150 53.197 53.050 -0.004 0.000 0.907 157 N CB -0.596 37.888 38.487 -0.005 0.000 0.954 157 N HN 0.515 nan 8.380 nan 0.000 0.445 158 N N 0.575 119.270 118.700 -0.010 0.000 1.980 158 N HA -0.251 4.488 4.740 -0.001 0.000 0.218 158 N C 0.417 175.952 175.510 0.041 0.000 1.120 158 N CA 0.954 54.015 53.050 0.018 0.000 0.926 158 N CB -0.623 37.873 38.487 0.015 0.000 1.266 158 N HN 0.299 nan 8.380 nan 0.000 0.651 159 A N 0.522 123.366 122.820 0.040 0.000 2.483 159 A HA 0.479 4.799 4.320 -0.001 0.000 0.238 159 A C 0.674 178.321 177.584 0.106 0.000 1.070 159 A CA 0.280 52.351 52.037 0.057 0.000 0.770 159 A CB 0.341 19.366 19.000 0.043 0.000 1.008 159 A HN 0.324 nan 8.150 nan 0.000 0.497 160 A N 1.350 124.230 122.820 0.101 0.000 2.409 160 A HA 0.508 4.828 4.320 -0.001 0.000 0.262 160 A C -0.324 177.371 177.584 0.185 0.000 1.113 160 A CA -0.208 51.914 52.037 0.141 0.000 0.790 160 A CB -0.179 18.878 19.000 0.095 0.000 1.046 160 A HN 0.976 nan 8.150 nan 0.000 0.496 161 F N 4.821 124.829 119.950 0.096 0.000 2.411 161 F HA 0.542 5.069 4.527 -0.001 0.000 0.350 161 F C -1.965 173.881 175.800 0.076 0.000 1.114 161 F CA -2.089 55.982 58.000 0.118 0.000 1.135 161 F CB 1.257 40.380 39.000 0.204 0.000 1.120 161 F HN 0.384 nan 8.300 nan 0.000 0.495 162 P HA 0.107 nan 4.420 nan 0.000 0.274 162 P C -1.515 175.737 177.300 -0.080 0.000 1.231 162 P CA -0.475 62.550 63.100 -0.125 0.000 0.790 162 P CB 0.704 32.282 31.700 -0.204 0.000 0.951 163 Q N 1.869 121.641 119.800 -0.047 0.000 2.271 163 Q HA 0.363 4.703 4.340 -0.001 0.000 0.273 163 Q C -0.841 175.040 176.000 -0.197 0.000 1.051 163 Q CA 0.891 56.644 55.803 -0.084 0.000 0.901 163 Q CB -0.002 28.705 28.738 -0.052 0.000 1.174 163 Q HN 0.415 nan 8.270 nan 0.000 0.385 164 M N 2.626 122.000 119.600 -0.377 0.000 2.446 164 M HA 0.509 4.989 4.480 -0.001 0.000 0.294 164 M C -1.335 174.636 176.300 -0.548 0.000 1.158 164 M CA -0.251 54.743 55.300 -0.509 0.000 0.899 164 M CB 2.496 34.638 32.600 -0.763 0.000 1.687 164 M HN 0.578 nan 8.290 nan 0.000 0.455 165 T N 4.239 118.636 114.554 -0.262 0.000 2.840 165 T HA 0.569 4.919 4.350 -0.001 0.000 0.287 165 T C -1.088 173.631 174.700 0.032 0.000 0.991 165 T CA -0.922 61.116 62.100 -0.105 0.000 0.964 165 T CB 1.112 69.946 68.868 -0.056 0.000 0.954 165 T HN 0.407 nan 8.240 nan 0.000 0.438 166 K N 1.865 122.367 120.400 0.170 0.000 2.378 166 K HA 0.847 5.167 4.320 -0.001 0.000 0.252 166 K C -0.912 175.905 176.600 0.362 0.000 0.931 166 K CA -0.774 55.664 56.287 0.253 0.000 0.794 166 K CB 2.744 35.256 32.500 0.019 0.000 1.181 166 K HN 0.693 nan 8.250 nan 0.000 0.425 167 A N 2.200 125.301 122.820 0.468 0.000 2.435 167 A HA 0.663 4.982 4.320 -0.001 0.000 0.304 167 A C -1.967 175.903 177.584 0.476 0.000 1.064 167 A CA -0.666 51.575 52.037 0.341 0.000 0.727 167 A CB 1.270 20.360 19.000 0.151 0.000 1.284 167 A HN 0.680 nan 8.150 nan 0.000 0.415 168 Y N 1.562 121.982 120.300 0.199 0.000 2.331 168 Y HA 0.564 5.113 4.550 -0.001 0.000 0.326 168 Y C -0.146 175.785 175.900 0.051 0.000 1.020 168 Y CA -0.478 57.683 58.100 0.102 0.000 1.136 168 Y CB 1.302 39.844 38.460 0.136 0.000 1.157 168 Y HN 0.774 nan 8.280 nan 0.000 0.444 169 R N 4.859 125.003 120.500 -0.592 0.000 2.265 169 R HA 0.251 4.591 4.340 -0.001 0.000 0.319 169 R C -0.672 175.197 176.300 -0.719 0.000 1.006 169 R CA -0.592 55.229 56.100 -0.465 0.000 0.880 169 R CB 0.502 30.653 30.300 -0.248 0.000 1.077 169 R HN 0.765 nan 8.270 nan 0.000 0.454 170 N N 5.907 124.408 118.700 -0.332 0.000 2.427 170 N HA 0.035 4.774 4.740 -0.001 0.000 0.269 170 N C -1.939 173.528 175.510 -0.072 0.000 1.235 170 N CA -1.721 51.285 53.050 -0.074 0.000 0.934 170 N CB 1.100 39.678 38.487 0.151 0.000 1.121 170 N HN 0.431 nan 8.380 nan 0.000 0.480 171 P HA 0.142 nan 4.420 nan 0.000 0.256 171 P C -0.048 177.208 177.300 -0.074 0.000 1.384 171 P CA 0.274 63.327 63.100 -0.079 0.000 0.879 171 P CB 0.421 32.072 31.700 -0.082 0.000 1.403 172 R N 0.243 120.705 120.500 -0.064 0.000 2.944 172 R HA 0.265 4.604 4.340 -0.001 0.000 0.233 172 R C 1.315 177.572 176.300 -0.072 0.000 1.346 172 R CA -0.508 55.511 56.100 -0.135 0.000 1.082 172 R CB 0.560 30.642 30.300 -0.364 0.000 1.434 172 R HN -0.066 nan 8.270 nan 0.000 0.510 173 N N 0.146 118.788 118.700 -0.097 0.000 2.354 173 N HA -0.088 4.652 4.740 -0.001 0.000 0.179 173 N C -0.236 175.276 175.510 0.003 0.000 1.021 173 N CA 0.842 53.865 53.050 -0.045 0.000 0.887 173 N CB 0.049 38.502 38.487 -0.057 0.000 0.974 173 N HN 0.353 nan 8.380 nan 0.000 0.437 174 K N -0.963 119.451 120.400 0.023 0.000 2.480 174 K HA 0.543 4.863 4.320 -0.001 0.000 0.258 174 K C -3.306 173.417 176.600 0.205 0.000 0.990 174 K CA -2.234 54.117 56.287 0.107 0.000 0.857 174 K CB 1.686 34.254 32.500 0.114 0.000 1.384 174 K HN -0.257 nan 8.250 nan 0.000 0.446 175 P HA 0.092 nan 4.420 nan 0.000 0.271 175 P C -1.054 176.327 177.300 0.134 0.000 1.216 175 P CA -0.266 62.945 63.100 0.186 0.000 0.776 175 P CB 0.898 32.702 31.700 0.172 0.000 0.881 176 A N 2.876 125.743 122.820 0.078 0.000 2.304 176 A HA 0.529 4.849 4.320 -0.001 0.000 0.301 176 A C -0.777 176.667 177.584 -0.233 0.000 1.132 176 A CA -0.484 51.387 52.037 -0.277 0.000 0.819 176 A CB 0.115 19.033 19.000 -0.136 0.000 1.094 176 A HN 0.552 nan 8.150 nan 0.000 0.492 177 L N 3.627 124.593 121.223 -0.429 0.000 2.264 177 L HA 0.446 4.786 4.340 -0.001 0.000 0.287 177 L C -0.950 175.879 176.870 -0.068 0.000 1.039 177 L CA -0.175 54.554 54.840 -0.186 0.000 0.829 177 L CB 0.500 42.379 42.059 -0.300 0.000 1.211 177 L HN 0.508 nan 8.230 nan 0.000 0.427 178 I N 6.531 127.189 120.570 0.146 0.000 2.312 178 I HA 0.329 4.498 4.170 -0.001 0.000 0.290 178 I C -0.251 176.115 176.117 0.415 0.000 1.008 178 I CA -0.391 61.078 61.300 0.280 0.000 1.226 178 I CB 1.335 39.578 38.000 0.405 0.000 1.371 178 I HN 0.391 nan 8.210 nan 0.000 0.468 179 I N 6.869 127.617 120.570 0.295 0.000 2.404 179 I HA 0.396 4.566 4.170 -0.001 0.000 0.293 179 I C -0.396 175.900 176.117 0.298 0.000 0.992 179 I CA -0.577 60.837 61.300 0.191 0.000 1.149 179 I CB 1.265 39.273 38.000 0.012 0.000 1.315 179 I HN 0.663 nan 8.210 nan 0.000 0.446 180 W N 4.442 125.819 121.300 0.128 0.000 2.975 180 W HA 0.872 5.532 4.660 -0.001 0.000 0.342 180 W C -0.567 175.916 176.519 -0.059 0.000 1.168 180 W CA -1.125 56.191 57.345 -0.048 0.000 1.141 180 W CB 1.149 30.640 29.460 0.053 0.000 1.445 180 W HN 0.656 nan 8.180 nan 0.000 0.560 181 G N 0.450 109.124 108.800 -0.211 0.000 2.481 181 G HA2 0.639 4.598 3.960 -0.001 0.000 0.315 181 G HA3 0.639 4.598 3.960 -0.001 0.000 0.315 181 G C -2.134 172.517 174.900 -0.415 0.000 1.231 181 G CA -1.089 43.659 45.100 -0.587 0.000 0.968 181 G HN 0.590 nan 8.290 nan 0.000 0.482 182 V N 1.888 121.509 119.914 -0.488 0.000 2.448 182 V HA 0.312 4.432 4.120 -0.001 0.000 0.295 182 V C -0.302 175.440 176.094 -0.586 0.000 1.025 182 V CA -0.857 61.208 62.300 -0.392 0.000 0.859 182 V CB 1.393 33.064 31.823 -0.253 0.000 0.988 182 V HN 0.837 nan 8.190 nan 0.000 0.431 183 H N 5.616 124.330 119.070 -0.593 0.000 2.652 183 H HA 0.335 4.891 4.556 -0.001 0.000 0.298 183 H C -0.847 174.238 175.328 -0.406 0.000 1.076 183 H CA -0.704 55.039 56.048 -0.509 0.000 1.360 183 H CB 0.523 30.048 29.762 -0.396 0.000 1.421 183 H HN 0.678 nan 8.280 nan 0.000 0.464 184 H N 3.647 122.455 119.070 -0.437 0.000 2.552 184 H HA 0.143 4.698 4.556 -0.001 0.000 0.311 184 H C 0.190 175.186 175.328 -0.554 0.000 1.071 184 H CA -0.521 55.310 56.048 -0.362 0.000 1.307 184 H CB 1.265 30.933 29.762 -0.157 0.000 1.416 184 H HN 0.532 nan 8.280 nan 0.000 0.464 185 S N 1.666 117.192 115.700 -0.290 0.000 2.655 185 S HA -0.023 4.447 4.470 -0.001 0.000 0.265 185 S C 1.548 176.166 174.600 0.029 0.000 1.240 185 S CA -0.729 57.404 58.200 -0.111 0.000 0.986 185 S CB 1.490 64.750 63.200 0.101 0.000 0.985 185 S HN 0.721 nan 8.310 nan 0.000 0.562 186 E N 0.845 121.101 120.200 0.093 0.000 2.204 186 E HA -0.048 4.301 4.350 -0.001 0.000 0.194 186 E C 0.389 177.019 176.600 0.051 0.000 0.989 186 E CA 0.781 57.223 56.400 0.071 0.000 0.824 186 E CB 0.160 29.910 29.700 0.083 0.000 0.756 186 E HN 0.614 nan 8.360 nan 0.000 0.477 187 S N -3.085 112.652 115.700 0.061 0.000 2.611 187 S HA 0.228 4.697 4.470 -0.001 0.000 0.268 187 S C 0.755 175.392 174.600 0.061 0.000 1.156 187 S CA -0.358 57.872 58.200 0.050 0.000 0.817 187 S CB 1.102 64.329 63.200 0.044 0.000 1.122 187 S HN -0.148 nan 8.310 nan 0.000 0.466 188 V N 1.815 121.761 119.914 0.052 0.000 2.287 188 V HA -0.164 3.956 4.120 -0.001 0.000 0.248 188 V C 2.701 178.833 176.094 0.064 0.000 1.053 188 V CA 2.628 64.963 62.300 0.059 0.000 1.027 188 V CB -1.535 30.315 31.823 0.046 0.000 0.646 188 V HN 0.919 nan 8.190 nan 0.000 0.447 189 S N -0.627 115.104 115.700 0.052 0.000 2.374 189 S HA -0.289 4.181 4.470 -0.001 0.000 0.227 189 S C 2.015 176.647 174.600 0.054 0.000 1.037 189 S CA 1.910 60.138 58.200 0.046 0.000 1.024 189 S CB -0.346 62.874 63.200 0.035 0.000 0.861 189 S HN 0.723 nan 8.310 nan 0.000 0.456 190 E N 0.733 120.973 120.200 0.067 0.000 2.107 190 E HA -0.174 4.176 4.350 -0.001 0.000 0.191 190 E C 2.252 178.918 176.600 0.110 0.000 0.982 190 E CA 0.689 57.137 56.400 0.079 0.000 0.809 190 E CB -0.082 29.680 29.700 0.103 0.000 0.756 190 E HN 0.565 nan 8.360 nan 0.000 0.459 191 Q N -0.122 119.767 119.800 0.148 0.000 2.124 191 Q HA -0.134 4.206 4.340 -0.001 0.000 0.202 191 Q C 1.827 177.946 176.000 0.198 0.000 0.977 191 Q CA 2.140 58.084 55.803 0.236 0.000 0.850 191 Q CB 0.067 28.925 28.738 0.200 0.000 0.901 191 Q HN 0.192 nan 8.270 nan 0.000 0.429 192 T N 0.501 115.126 114.554 0.118 0.000 2.821 192 T HA -0.115 4.235 4.350 -0.001 0.000 0.267 192 T C 1.580 176.305 174.700 0.041 0.000 1.046 192 T CA 1.174 63.327 62.100 0.088 0.000 1.139 192 T CB -0.109 68.798 68.868 0.065 0.000 0.871 192 T HN 0.233 nan 8.240 nan 0.000 0.454 193 K N 0.639 121.042 120.400 0.006 0.000 2.217 193 K HA 0.081 4.401 4.320 -0.001 0.000 0.202 193 K C 1.944 178.467 176.600 -0.128 0.000 1.051 193 K CA 0.783 57.044 56.287 -0.043 0.000 0.952 193 K CB -0.076 32.401 32.500 -0.039 0.000 0.736 193 K HN 0.355 nan 8.250 nan 0.000 0.453 194 L N -1.137 119.943 121.223 -0.239 0.000 2.357 194 L HA -0.004 4.336 4.340 -0.001 0.000 0.211 194 L C 1.076 177.555 176.870 -0.652 0.000 1.075 194 L CA 0.590 55.077 54.840 -0.589 0.000 0.830 194 L CB 0.086 41.566 42.059 -0.965 0.000 0.996 194 L HN 0.123 nan 8.230 nan 0.000 0.467 195 Y N -0.686 119.644 120.300 0.049 0.000 2.499 195 Y HA 0.507 5.057 4.550 -0.001 0.000 0.253 195 Y C 1.132 177.094 175.900 0.103 0.000 1.105 195 Y CA -0.003 58.122 58.100 0.041 0.000 1.240 195 Y CB 0.763 39.173 38.460 -0.084 0.000 1.289 195 Y HN 0.093 nan 8.280 nan 0.000 0.534 196 G N 0.999 109.906 108.800 0.178 0.000 2.661 196 G HA2 -0.109 3.851 3.960 -0.001 0.000 0.685 196 G HA3 -0.109 3.851 3.960 -0.001 0.000 0.685 196 G C -0.149 174.830 174.900 0.132 0.000 1.298 196 G CA -0.629 44.556 45.100 0.142 0.000 0.855 196 G HN 0.448 nan 8.290 nan 0.000 0.560 197 S N -0.397 115.363 115.700 0.099 0.000 2.626 197 S HA 0.846 5.316 4.470 -0.001 0.000 0.257 197 S C 1.080 175.731 174.600 0.086 0.000 1.288 197 S CA 0.778 59.028 58.200 0.084 0.000 0.980 197 S CB 1.295 64.532 63.200 0.062 0.000 0.975 197 S HN 2.916 nan 8.310 nan 0.000 0.577 198 G N 0.350 109.191 108.800 0.069 0.000 2.675 198 G HA2 -0.120 3.840 3.960 -0.001 0.000 0.686 198 G HA3 -0.120 3.840 3.960 -0.001 0.000 0.686 198 G C -0.710 174.226 174.900 0.060 0.000 1.215 198 G CA -0.661 44.476 45.100 0.062 0.000 0.777 198 G HN 0.914 nan 8.290 nan 0.000 0.638 199 N N 0.731 119.460 118.700 0.048 0.000 2.483 199 N HA 0.218 4.958 4.740 -0.001 0.000 0.264 199 N C 0.102 175.637 175.510 0.043 0.000 1.197 199 N CA 0.277 53.353 53.050 0.043 0.000 0.927 199 N CB 0.385 38.892 38.487 0.033 0.000 1.065 199 N HN 0.472 nan 8.380 nan 0.000 0.461 200 K N 2.634 123.056 120.400 0.037 0.000 2.156 200 K HA 0.522 4.842 4.320 -0.001 0.000 0.250 200 K C -0.610 176.007 176.600 0.029 0.000 0.955 200 K CA -0.795 55.506 56.287 0.023 0.000 0.855 200 K CB 2.102 34.588 32.500 -0.022 0.000 1.101 200 K HN 0.452 nan 8.250 nan 0.000 0.434 201 L N 1.973 123.217 121.223 0.035 0.000 2.472 201 L HA 0.525 4.864 4.340 -0.001 0.000 0.260 201 L C -1.632 175.279 176.870 0.069 0.000 0.963 201 L CA -0.440 54.431 54.840 0.052 0.000 0.829 201 L CB 1.770 43.850 42.059 0.035 0.000 1.348 201 L HN 0.581 nan 8.230 nan 0.000 0.408 202 I N 3.105 123.743 120.570 0.113 0.000 2.436 202 I HA 0.526 4.695 4.170 -0.001 0.000 0.289 202 I C -0.710 175.509 176.117 0.170 0.000 1.010 202 I CA -0.246 61.120 61.300 0.110 0.000 1.098 202 I CB 2.226 40.299 38.000 0.122 0.000 1.266 202 I HN 0.537 nan 8.210 nan 0.000 0.434 203 T N 5.320 119.915 114.554 0.069 0.000 2.841 203 T HA 0.603 4.953 4.350 -0.001 0.000 0.283 203 T C -0.509 174.195 174.700 0.005 0.000 1.000 203 T CA -0.592 61.535 62.100 0.045 0.000 0.977 203 T CB 2.122 70.982 68.868 -0.014 0.000 0.979 203 T HN 0.157 nan 8.240 nan 0.000 0.446 204 V N 3.894 123.821 119.914 0.021 0.000 2.531 204 V HA 0.606 4.725 4.120 -0.001 0.000 0.301 204 V C -0.277 175.809 176.094 -0.012 0.000 1.034 204 V CA -0.863 61.362 62.300 -0.124 0.000 0.865 204 V CB 1.719 33.291 31.823 -0.417 0.000 0.995 204 V HN 0.746 nan 8.190 nan 0.000 0.424 205 R N 2.616 123.053 120.500 -0.104 0.000 2.502 205 R HA 0.607 4.946 4.340 -0.001 0.000 0.298 205 R C -0.186 176.091 176.300 -0.038 0.000 1.018 205 R CA -0.263 55.824 56.100 -0.021 0.000 0.899 205 R CB 2.286 32.558 30.300 -0.046 0.000 1.181 205 R HN 0.906 nan 8.270 nan 0.000 0.444 206 S N 0.142 115.873 115.700 0.052 0.000 2.667 206 S HA 0.252 4.721 4.470 -0.001 0.000 0.292 206 S C 1.033 175.662 174.600 0.048 0.000 1.108 206 S CA -0.233 57.990 58.200 0.039 0.000 0.992 206 S CB 1.189 64.430 63.200 0.068 0.000 1.269 206 S HN 0.497 nan 8.310 nan 0.000 0.528 207 S N -0.751 114.978 115.700 0.048 0.000 2.575 207 S HA 0.263 4.732 4.470 -0.001 0.000 0.215 207 S C 1.064 175.696 174.600 0.054 0.000 0.966 207 S CA -0.166 58.057 58.200 0.039 0.000 0.911 207 S CB -0.379 62.838 63.200 0.029 0.000 0.780 207 S HN 0.633 nan 8.310 nan 0.000 0.514 208 K N -0.745 119.710 120.400 0.092 0.000 2.350 208 K HA 0.287 4.606 4.320 -0.001 0.000 0.196 208 K C -0.342 176.343 176.600 0.141 0.000 1.084 208 K CA 0.155 56.508 56.287 0.110 0.000 0.967 208 K CB 0.328 32.909 32.500 0.134 0.000 0.950 208 K HN 0.457 nan 8.250 nan 0.000 0.512 209 Y N 1.298 121.606 120.300 0.014 0.000 2.485 209 Y HA 0.293 4.843 4.550 -0.001 0.000 0.345 209 Y C -1.393 174.501 175.900 -0.010 0.000 0.998 209 Y CA -0.730 57.380 58.100 0.017 0.000 1.059 209 Y CB 1.725 40.220 38.460 0.059 0.000 1.234 209 Y HN -0.182 nan 8.280 nan 0.000 0.461 210 Q N 5.810 125.311 119.800 -0.498 0.000 2.487 210 Q HA 0.302 4.641 4.340 -0.001 0.000 0.234 210 Q C -2.282 173.405 176.000 -0.521 0.000 0.828 210 Q CA -0.652 54.950 55.803 -0.335 0.000 0.907 210 Q CB 1.551 30.174 28.738 -0.192 0.000 1.462 210 Q HN 0.787 nan 8.270 nan 0.000 0.442 211 Q N 1.625 121.184 119.800 -0.402 0.000 2.284 211 Q HA 0.439 4.779 4.340 -0.001 0.000 0.269 211 Q C -1.462 174.289 176.000 -0.415 0.000 1.026 211 Q CA -0.450 55.080 55.803 -0.455 0.000 0.831 211 Q CB 2.765 31.212 28.738 -0.484 0.000 1.322 211 Q HN 0.650 nan 8.270 nan 0.000 0.419 212 S N 2.013 117.396 115.700 -0.527 0.000 2.489 212 S HA 0.755 5.225 4.470 -0.001 0.000 0.291 212 S C -0.925 173.315 174.600 -0.600 0.000 1.151 212 S CA -0.347 57.625 58.200 -0.381 0.000 1.082 212 S CB 0.457 63.534 63.200 -0.204 0.000 1.019 212 S HN 0.319 nan 8.310 nan 0.000 0.492 213 F N 1.260 121.215 119.950 0.009 0.000 2.529 213 F HA 0.444 4.970 4.527 -0.001 0.000 0.320 213 F C 0.588 176.408 175.800 0.033 0.000 1.118 213 F CA -0.793 57.225 58.000 0.029 0.000 0.915 213 F CB 2.006 41.041 39.000 0.057 0.000 1.161 213 F HN 0.450 nan 8.300 nan 0.000 0.445 214 T N 1.005 115.681 114.554 0.205 0.000 2.807 214 T HA 0.589 4.939 4.350 -0.001 0.000 0.279 214 T C -2.773 172.045 174.700 0.196 0.000 0.993 214 T CA -2.405 59.783 62.100 0.147 0.000 0.970 214 T CB 1.585 70.505 68.868 0.088 0.000 0.950 214 T HN 0.193 nan 8.240 nan 0.000 0.441 215 P HA 0.164 nan 4.420 nan 0.000 0.266 215 P C -0.659 176.786 177.300 0.243 0.000 1.195 215 P CA -0.153 63.065 63.100 0.197 0.000 0.768 215 P CB 0.292 32.013 31.700 0.035 0.000 0.838 216 N N 3.008 121.929 118.700 0.369 0.000 2.851 216 N HA 0.244 4.984 4.740 -0.001 0.000 0.248 216 N C -2.565 172.961 175.510 0.026 0.000 1.221 216 N CA -2.350 50.734 53.050 0.057 0.000 0.847 216 N CB 0.318 38.722 38.487 -0.139 0.000 1.150 216 N HN 0.151 nan 8.380 nan 0.000 0.507 217 P HA 0.332 nan 4.420 nan 0.000 0.271 217 P C 0.533 177.841 177.300 0.014 0.000 1.218 217 P CA 0.211 63.336 63.100 0.042 0.000 0.780 217 P CB 1.698 33.431 31.700 0.055 0.000 0.901 218 G N 0.874 109.681 108.800 0.012 0.000 4.003 218 G HA2 0.208 4.168 3.960 -0.001 0.000 0.204 218 G HA3 0.208 4.168 3.960 -0.001 0.000 0.204 218 G C -0.458 174.443 174.900 0.002 0.000 1.077 218 G CA 0.362 45.464 45.100 0.003 0.000 0.872 218 G HN 0.810 nan 8.290 nan 0.000 0.350 219 A N 1.037 123.854 122.820 -0.005 0.000 2.410 219 A HA 0.783 5.103 4.320 -0.001 0.000 0.289 219 A C 0.429 178.019 177.584 0.011 0.000 1.200 219 A CA 0.105 52.140 52.037 -0.003 0.000 0.751 219 A CB 0.980 19.970 19.000 -0.017 0.000 1.161 219 A HN 0.668 nan 8.150 nan 0.000 0.459 230 I N 2.122 122.781 120.570 0.150 0.000 2.420 230 I HA 0.281 4.450 4.170 -0.001 0.000 0.282 230 I C -0.832 174.990 176.117 -0.491 0.000 1.019 230 I CA -0.793 60.342 61.300 -0.275 0.000 1.130 230 I CB 1.864 39.574 38.000 -0.484 0.000 1.262 230 I HN 0.474 nan 8.210 nan 0.000 0.454 231 D N 6.624 126.731 120.400 -0.488 0.000 2.198 231 D HA 0.378 5.018 4.640 -0.001 0.000 0.245 231 D C -0.569 175.152 176.300 -0.966 0.000 1.079 231 D CA 0.048 53.738 54.000 -0.517 0.000 0.854 231 D CB 1.735 42.441 40.800 -0.157 0.000 1.148 231 D HN 0.114 nan 8.370 nan 0.000 0.456 232 F N 1.629 121.044 119.950 -0.891 0.000 2.432 232 F HA 0.314 4.840 4.527 -0.001 0.000 0.329 232 F C 1.171 176.275 175.800 -1.161 0.000 1.076 232 F CA -0.416 56.944 58.000 -1.066 0.000 1.018 232 F CB 1.370 39.522 39.000 -1.413 0.000 1.201 232 F HN 0.206 nan 8.300 nan 0.000 0.489 233 H N 0.742 119.453 119.070 -0.599 0.000 2.949 233 H HA 0.381 4.936 4.556 -0.001 0.000 0.356 233 H C -1.190 173.605 175.328 -0.888 0.000 1.212 233 H CA -0.857 54.761 56.048 -0.716 0.000 1.136 233 H CB 2.599 31.741 29.762 -1.034 0.000 1.869 233 H HN 0.771 nan 8.280 nan 0.000 0.556 234 W N 0.829 121.713 121.300 -0.694 0.000 3.153 234 W HA 0.493 5.153 4.660 -0.001 0.000 0.316 234 W C -2.324 174.138 176.519 -0.096 0.000 1.255 234 W CA -0.959 56.156 57.345 -0.383 0.000 1.192 234 W CB 0.627 30.035 29.460 -0.087 0.000 1.400 234 W HN 0.573 nan 8.180 nan 0.000 0.568 235 L N -0.049 121.338 121.223 0.274 0.000 2.600 235 L HA 0.805 5.144 4.340 -0.001 0.000 0.257 235 L C -1.800 175.261 176.870 0.318 0.000 1.048 235 L CA -1.462 53.413 54.840 0.057 0.000 0.869 235 L CB 1.602 43.502 42.059 -0.266 0.000 1.482 235 L HN 0.407 nan 8.230 nan 0.000 0.408 236 L N 2.077 123.444 121.223 0.241 0.000 2.295 236 L HA 0.521 4.861 4.340 -0.001 0.000 0.281 236 L C -0.769 176.200 176.870 0.165 0.000 1.018 236 L CA -0.552 54.431 54.840 0.240 0.000 0.841 236 L CB 1.565 43.797 42.059 0.289 0.000 1.218 236 L HN 0.562 nan 8.230 nan 0.000 0.424 237 L N 3.401 124.712 121.223 0.146 0.000 2.361 237 L HA 0.253 4.593 4.340 -0.001 0.000 0.278 237 L C 0.175 177.124 176.870 0.132 0.000 1.113 237 L CA 0.194 55.114 54.840 0.134 0.000 0.849 237 L CB 0.374 42.526 42.059 0.156 0.000 1.155 237 L HN 0.405 nan 8.230 nan 0.000 0.452 238 D N 7.102 127.569 120.400 0.111 0.000 2.472 238 D HA 0.080 4.719 4.640 -0.001 0.000 0.237 238 D C -2.250 174.106 176.300 0.093 0.000 1.141 238 D CA -0.965 53.094 54.000 0.099 0.000 0.875 238 D CB 0.530 41.376 40.800 0.077 0.000 1.192 238 D HN 0.386 nan 8.370 nan 0.000 0.450 239 P HA -0.017 nan 4.420 nan 0.000 0.264 239 P C 0.304 177.626 177.300 0.036 0.000 1.193 239 P CA 0.143 63.286 63.100 0.071 0.000 0.763 239 P CB 0.647 32.382 31.700 0.058 0.000 0.810 240 N N 0.404 119.112 118.700 0.013 0.000 2.941 240 N HA -0.181 4.558 4.740 -0.001 0.000 0.201 240 N C -0.289 175.213 175.510 -0.014 0.000 0.944 240 N CA 1.671 54.714 53.050 -0.011 0.000 1.027 240 N CB -1.867 36.617 38.487 -0.004 0.000 0.992 240 N HN 0.532 nan 8.380 nan 0.000 0.585 241 D N -0.321 120.083 120.400 0.007 0.000 2.313 241 D HA 0.445 5.085 4.640 -0.001 0.000 0.247 241 D C -0.409 175.887 176.300 -0.006 0.000 1.094 241 D CA 0.439 54.444 54.000 0.009 0.000 0.925 241 D CB 0.864 41.685 40.800 0.035 0.000 1.188 241 D HN 0.184 nan 8.370 nan 0.000 0.430 242 T N 1.402 115.949 114.554 -0.011 0.000 2.895 242 T HA 0.440 4.789 4.350 -0.001 0.000 0.283 242 T C -0.539 174.157 174.700 -0.007 0.000 1.014 242 T CA -0.683 61.406 62.100 -0.019 0.000 1.037 242 T CB 1.623 70.475 68.868 -0.027 0.000 1.006 242 T HN 0.219 nan 8.240 nan 0.000 0.468 243 V N 2.316 122.228 119.914 -0.005 0.000 2.834 243 V HA 0.763 4.883 4.120 -0.001 0.000 0.313 243 V C -0.659 175.299 176.094 -0.227 0.000 1.060 243 V CA -0.219 62.002 62.300 -0.132 0.000 0.989 243 V CB 2.015 33.731 31.823 -0.178 0.000 1.041 243 V HN 1.063 nan 8.190 nan 0.000 0.459 244 T N 5.892 120.218 114.554 -0.381 0.000 2.928 244 T HA 0.540 4.889 4.350 -0.001 0.000 0.296 244 T C -1.026 173.407 174.700 -0.446 0.000 1.000 244 T CA 0.022 61.940 62.100 -0.304 0.000 0.989 244 T CB 0.897 69.691 68.868 -0.123 0.000 1.005 244 T HN 0.383 nan 8.240 nan 0.000 0.442 245 F N 2.766 122.717 119.950 0.001 0.000 2.388 245 F HA 0.498 5.024 4.527 -0.001 0.000 0.358 245 F C 1.062 176.861 175.800 -0.002 0.000 1.122 245 F CA -0.873 57.081 58.000 -0.076 0.000 1.056 245 F CB 1.459 40.425 39.000 -0.057 0.000 1.155 245 F HN 0.485 nan 8.300 nan 0.000 0.461 246 T N 1.560 116.173 114.554 0.098 0.000 2.829 246 T HA 0.821 5.171 4.350 -0.001 0.000 0.280 246 T C -0.918 173.799 174.700 0.029 0.000 0.999 246 T CA -0.741 61.344 62.100 -0.024 0.000 0.983 246 T CB 1.412 70.246 68.868 -0.057 0.000 0.968 246 T HN 0.465 nan 8.240 nan 0.000 0.446 247 F N 0.573 120.460 119.950 -0.105 0.000 2.688 247 F HA 0.602 5.129 4.527 -0.001 0.000 0.308 247 F C -0.452 175.413 175.800 0.109 0.000 1.117 247 F CA -1.167 56.773 58.000 -0.100 0.000 0.976 247 F CB 1.063 39.862 39.000 -0.335 0.000 1.291 247 F HN 0.496 nan 8.300 nan 0.000 0.439 248 N N 0.574 119.419 118.700 0.242 0.000 2.238 248 N HA 0.580 5.320 4.740 -0.001 0.000 0.235 248 N C -0.020 175.582 175.510 0.154 0.000 1.209 248 N CA 0.094 53.338 53.050 0.325 0.000 0.879 248 N CB 1.288 39.881 38.487 0.175 0.000 1.136 248 N HN 1.452 nan 8.380 nan 0.000 0.517 249 G N -1.134 107.536 108.800 -0.215 0.000 2.369 249 G HA2 0.485 4.444 3.960 -0.001 0.000 0.293 249 G HA3 0.485 4.444 3.960 -0.001 0.000 0.293 249 G C -0.490 173.933 174.900 -0.795 0.000 1.301 249 G CA 0.024 44.569 45.100 -0.925 0.000 0.913 249 G HN 0.955 nan 8.290 nan 0.000 0.540 250 A N -1.569 120.257 122.820 -1.656 0.000 2.750 250 A HA -0.057 4.263 4.320 -0.001 0.000 0.298 250 A C 0.278 177.614 177.584 -0.413 0.000 1.500 250 A CA 2.031 53.440 52.037 -1.046 0.000 0.891 250 A CB -1.733 16.915 19.000 -0.586 0.000 0.972 250 A HN 2.264 nan 8.150 nan 0.000 0.531 251 F N 0.518 120.143 119.950 -0.542 0.000 2.411 251 F HA 0.624 5.150 4.527 -0.001 0.000 0.352 251 F C -0.256 175.290 175.800 -0.423 0.000 1.123 251 F CA -2.184 55.530 58.000 -0.476 0.000 1.044 251 F CB 0.791 39.384 39.000 -0.679 0.000 1.135 251 F HN 0.124 nan 8.300 nan 0.000 0.461 252 I N 6.384 126.385 120.570 -0.948 0.000 2.297 252 I HA 0.357 4.526 4.170 -0.001 0.000 0.291 252 I C 0.312 175.701 176.117 -1.214 0.000 1.033 252 I CA -0.639 60.161 61.300 -0.833 0.000 1.253 252 I CB 0.205 37.884 38.000 -0.536 0.000 1.396 252 I HN 0.671 nan 8.210 nan 0.000 0.476 253 A N 10.046 132.260 122.820 -1.010 0.000 2.306 253 A HA 0.765 5.085 4.320 -0.001 0.000 0.314 253 A C -2.369 175.024 177.584 -0.319 0.000 1.164 253 A CA -1.380 50.110 52.037 -0.912 0.000 0.822 253 A CB 0.405 19.050 19.000 -0.591 0.000 1.130 253 A HN 0.467 nan 8.150 nan 0.000 0.496 254 P HA 0.130 nan 4.420 nan 0.000 0.276 254 P C -0.441 176.968 177.300 0.182 0.000 1.230 254 P CA 0.234 63.356 63.100 0.036 0.000 0.776 254 P CB 1.552 33.327 31.700 0.125 0.000 0.888 255 D N 2.544 123.022 120.400 0.131 0.000 2.290 255 D HA 0.041 4.681 4.640 -0.001 0.000 0.224 255 D C 0.531 176.871 176.300 0.067 0.000 0.967 255 D CA 1.007 55.106 54.000 0.165 0.000 0.893 255 D CB 0.507 41.390 40.800 0.139 0.000 1.037 255 D HN 0.265 nan 8.370 nan 0.000 0.477 256 R N -1.117 119.392 120.500 0.015 0.000 2.875 256 R HA 0.652 4.991 4.340 -0.001 0.000 0.251 256 R C -0.724 175.516 176.300 -0.101 0.000 1.123 256 R CA -0.635 55.439 56.100 -0.043 0.000 1.064 256 R CB 1.962 32.253 30.300 -0.015 0.000 1.205 256 R HN -0.062 nan 8.270 nan 0.000 0.503 257 T N -0.617 113.838 114.554 -0.166 0.000 2.909 257 T HA 0.433 4.783 4.350 -0.001 0.000 0.299 257 T C -0.974 173.491 174.700 -0.392 0.000 1.073 257 T CA -0.621 61.311 62.100 -0.280 0.000 0.999 257 T CB 1.341 69.975 68.868 -0.389 0.000 1.098 257 T HN 0.491 nan 8.240 nan 0.000 0.477 258 S N 2.552 117.963 115.700 -0.482 0.000 2.585 258 S HA 0.753 5.223 4.470 -0.001 0.000 0.277 258 S C -1.129 172.934 174.600 -0.895 0.000 1.241 258 S CA -0.530 57.376 58.200 -0.490 0.000 1.041 258 S CB 0.450 63.450 63.200 -0.333 0.000 0.987 258 S HN 0.571 nan 8.310 nan 0.000 0.512 259 F N 1.326 121.086 119.950 -0.317 0.000 2.518 259 F HA 0.500 5.027 4.527 -0.001 0.000 0.323 259 F C -0.543 175.076 175.800 -0.302 0.000 1.129 259 F CA -1.011 56.768 58.000 -0.369 0.000 0.920 259 F CB 1.010 39.909 39.000 -0.169 0.000 1.160 259 F HN 0.410 nan 8.300 nan 0.000 0.440 260 F N 2.363 122.373 119.950 0.100 0.000 2.459 260 F HA 0.450 4.977 4.527 -0.000 0.000 0.346 260 F C 0.961 176.764 175.800 0.005 0.000 1.128 260 F CA -0.793 57.206 58.000 -0.001 0.000 1.268 260 F CB 0.409 39.399 39.000 -0.016 0.000 1.161 260 F HN 0.355 nan 8.300 nan 0.000 0.583 264 E N 0.508 120.705 120.200 -0.004 0.000 2.263 264 E HA 0.580 4.930 4.350 -0.001 0.000 0.268 264 E C -0.992 175.600 176.600 -0.013 0.000 0.884 264 E CA -0.431 55.960 56.400 -0.014 0.000 0.766 264 E CB 1.929 31.628 29.700 -0.002 0.000 1.196 264 E HN 0.664 nan 8.360 nan 0.000 0.416 265 S N 3.367 119.051 115.700 -0.027 0.000 2.632 265 S HA 0.663 5.133 4.470 -0.001 0.000 0.289 265 S C -0.628 173.959 174.600 -0.023 0.000 1.115 265 S CA -0.900 57.289 58.200 -0.019 0.000 0.889 265 S CB 1.229 64.419 63.200 -0.016 0.000 1.116 265 S HN 0.409 nan 8.310 nan 0.000 0.486 266 L N 0.802 122.013 121.223 -0.021 0.000 2.331 266 L HA 0.789 5.128 4.340 -0.001 0.000 0.275 266 L C 0.462 177.290 176.870 -0.070 0.000 1.022 266 L CA -0.727 54.099 54.840 -0.022 0.000 0.812 266 L CB 1.818 43.892 42.059 0.025 0.000 1.257 266 L HN 0.984 nan 8.230 nan 0.000 0.435 267 G N 1.518 110.278 108.800 -0.068 0.000 2.557 267 G HA2 0.616 4.575 3.960 -0.001 0.000 0.310 267 G HA3 0.616 4.575 3.960 -0.001 0.000 0.310 267 G C -1.100 173.743 174.900 -0.094 0.000 1.328 267 G CA -0.304 44.738 45.100 -0.096 0.000 0.945 267 G HN 0.290 nan 8.290 nan 0.000 0.494 268 V N 1.980 121.811 119.914 -0.138 0.000 2.628 268 V HA 0.477 4.597 4.120 -0.001 0.000 0.306 268 V C -0.272 175.753 176.094 -0.115 0.000 1.045 268 V CA -0.974 61.255 62.300 -0.119 0.000 0.905 268 V CB 1.784 33.491 31.823 -0.193 0.000 0.997 268 V HN 0.735 nan 8.190 nan 0.000 0.436 269 Q N 2.297 122.049 119.800 -0.079 0.000 2.340 269 Q HA 0.698 5.038 4.340 -0.001 0.000 0.259 269 Q C -0.518 175.437 176.000 -0.075 0.000 0.964 269 Q CA -0.103 55.652 55.803 -0.080 0.000 0.900 269 Q CB 1.887 30.589 28.738 -0.059 0.000 1.228 269 Q HN 0.783 nan 8.270 nan 0.000 0.449 270 S N 1.453 117.099 115.700 -0.090 0.000 2.565 270 S HA 0.287 4.757 4.470 -0.001 0.000 0.269 270 S C -1.228 173.324 174.600 -0.080 0.000 1.153 270 S CA -0.536 57.611 58.200 -0.089 0.000 0.835 270 S CB 1.408 64.541 63.200 -0.111 0.000 1.122 270 S HN 0.559 nan 8.310 nan 0.000 0.462 271 D N 1.285 121.644 120.400 -0.068 0.000 2.440 271 D HA 0.453 5.093 4.640 -0.001 0.000 0.216 271 D C 0.192 176.462 176.300 -0.051 0.000 1.150 271 D CA 0.147 54.114 54.000 -0.055 0.000 0.832 271 D CB 1.011 41.787 40.800 -0.040 0.000 0.992 271 D HN 0.615 nan 8.370 nan 0.000 0.502 272 A N 1.610 124.393 122.820 -0.062 0.000 2.327 272 A HA 0.571 4.890 4.320 -0.001 0.000 0.283 272 A C -2.276 175.279 177.584 -0.049 0.000 1.127 272 A CA -1.122 50.884 52.037 -0.052 0.000 0.810 272 A CB 0.404 19.366 19.000 -0.062 0.000 1.066 272 A HN -0.071 nan 8.150 nan 0.000 0.492 273 P HA 0.282 nan 4.420 nan 0.000 0.274 273 P C -0.512 176.772 177.300 -0.027 0.000 1.231 273 P CA -0.121 62.961 63.100 -0.030 0.000 0.790 273 P CB 0.514 32.203 31.700 -0.018 0.000 0.951 274 L N 1.157 122.361 121.223 -0.032 0.000 2.452 274 L HA 0.340 4.680 4.340 -0.001 0.000 0.267 274 L C 0.847 177.715 176.870 -0.004 0.000 1.188 274 L CA 0.329 55.155 54.840 -0.025 0.000 0.821 274 L CB -0.165 41.872 42.059 -0.036 0.000 1.102 274 L HN 0.419 nan 8.230 nan 0.000 0.470 275 D N -1.398 119.009 120.400 0.011 0.000 2.867 275 D HA 0.278 4.918 4.640 -0.001 0.000 0.308 275 D C -0.201 176.114 176.300 0.025 0.000 1.202 275 D CA 0.465 54.476 54.000 0.017 0.000 1.035 275 D CB 1.411 42.224 40.800 0.023 0.000 1.427 275 D HN 0.597 nan 8.370 nan 0.000 0.570 276 S N -1.521 114.194 115.700 0.025 0.000 3.462 276 S HA -0.211 4.259 4.470 -0.001 0.000 0.370 276 S C 0.128 174.743 174.600 0.024 0.000 1.028 276 S CA 0.720 58.933 58.200 0.021 0.000 1.119 276 S CB -3.070 60.140 63.200 0.016 0.000 0.906 276 S HN 1.147 nan 8.310 nan 0.000 0.471 277 c N -1.443 117.177 118.600 0.033 0.000 2.931 277 c HA 0.790 5.360 4.570 -0.001 0.000 0.370 277 c C -0.259 173.858 174.090 0.044 0.000 1.071 277 c CA -1.260 55.088 56.329 0.032 0.000 1.266 277 c CB 1.055 43.584 42.510 0.031 0.000 1.691 277 c HN 0.737 nan 8.230 nan 0.000 0.511 278 R N 1.669 122.187 120.500 0.029 0.000 2.316 278 R HA 0.573 4.912 4.340 -0.001 0.000 0.314 278 R C 0.345 176.653 176.300 0.014 0.000 1.069 278 R CA 0.649 56.768 56.100 0.032 0.000 0.959 278 R CB 0.500 30.810 30.300 0.016 0.000 0.987 278 R HN 1.180 nan 8.270 nan 0.000 0.446 279 G N 1.914 110.741 108.800 0.045 0.000 2.482 279 G HA2 0.273 4.233 3.960 -0.001 0.000 0.317 279 G HA3 0.273 4.233 3.960 -0.001 0.000 0.317 279 G C -0.666 174.133 174.900 -0.169 0.000 1.241 279 G CA -0.499 44.542 45.100 -0.098 0.000 0.967 279 G HN 0.750 nan 8.290 nan 0.000 0.482 280 D N -0.420 119.732 120.400 -0.413 0.000 2.399 280 D HA 0.066 4.706 4.640 -0.001 0.000 0.269 280 D C -0.095 175.948 176.300 -0.428 0.000 1.105 280 D CA 0.244 54.083 54.000 -0.269 0.000 0.844 280 D CB 1.351 42.075 40.800 -0.126 0.000 1.372 280 D HN 0.350 nan 8.370 nan 0.000 0.517 281 c N 1.445 119.631 118.600 -0.691 0.000 2.369 281 c HA 0.700 5.269 4.570 -0.001 0.000 0.322 281 c C -1.343 172.343 174.090 -0.675 0.000 1.258 281 c CA -0.477 55.572 56.329 -0.467 0.000 1.487 281 c CB -0.771 41.613 42.510 -0.211 0.000 2.165 281 c HN -0.049 nan 8.230 nan 0.000 0.483 282 F N 4.221 124.215 119.950 0.073 0.000 2.588 282 F HA 0.731 5.258 4.527 -0.000 0.000 0.314 282 F C 0.279 176.159 175.800 0.134 0.000 1.069 282 F CA -0.231 57.810 58.000 0.069 0.000 0.931 282 F CB 1.650 40.651 39.000 0.002 0.000 1.260 282 F HN 0.861 nan 8.300 nan 0.000 0.465 283 H N -3.231 115.953 119.070 0.189 0.000 2.948 283 H HA 0.336 4.891 4.556 -0.000 0.000 0.315 283 H C 0.394 175.757 175.328 0.059 0.000 1.360 283 H CA -0.490 55.608 56.048 0.083 0.000 1.125 283 H CB 0.817 30.601 29.762 0.036 0.000 1.844 283 H HN 0.389 nan 8.280 nan 0.000 0.529 284 S N -0.645 115.078 115.700 0.038 0.000 2.462 284 S HA -0.092 4.377 4.470 -0.001 0.000 0.243 284 S C 1.471 175.985 174.600 -0.144 0.000 1.003 284 S CA 1.093 59.270 58.200 -0.038 0.000 0.970 284 S CB -0.762 62.456 63.200 0.029 0.000 0.762 284 S HN 0.926 nan 8.310 nan 0.000 0.510 285 G N -0.760 107.807 108.800 -0.387 0.000 3.651 285 G HA2 0.596 4.556 3.960 -0.001 0.000 0.279 285 G HA3 0.596 4.556 3.960 -0.001 0.000 0.279 285 G C 0.548 175.201 174.900 -0.412 0.000 1.024 285 G CA 0.079 45.020 45.100 -0.265 0.000 0.813 285 G HN 1.129 nan 8.290 nan 0.000 0.518 286 G N -0.393 108.047 108.800 -0.598 0.000 2.317 286 G HA2 0.174 4.133 3.960 -0.001 0.000 0.196 286 G HA3 0.174 4.133 3.960 -0.001 0.000 0.196 286 G C -0.712 174.093 174.900 -0.159 0.000 1.255 286 G CA -0.116 44.831 45.100 -0.254 0.000 1.243 286 G HN 0.639 nan 8.290 nan 0.000 0.535 287 T N 0.762 115.344 114.554 0.047 0.000 2.861 287 T HA 0.656 5.006 4.350 -0.001 0.000 0.287 287 T C -0.160 174.587 174.700 0.079 0.000 1.003 287 T CA -0.277 61.864 62.100 0.068 0.000 0.977 287 T CB 1.585 70.476 68.868 0.037 0.000 0.996 287 T HN 0.608 nan 8.240 nan 0.000 0.448 288 I N 2.841 123.423 120.570 0.020 0.000 2.312 288 I HA 0.411 4.581 4.170 -0.001 0.000 0.290 288 I C -0.536 175.531 176.117 -0.082 0.000 1.008 288 I CA -0.869 60.425 61.300 -0.009 0.000 1.226 288 I CB 1.213 39.204 38.000 -0.015 0.000 1.371 288 I HN 0.245 nan 8.210 nan 0.000 0.468 289 V N 5.127 125.010 119.914 -0.052 0.000 2.334 289 V HA 0.558 4.678 4.120 -0.001 0.000 0.281 289 V C -0.080 175.988 176.094 -0.043 0.000 1.016 289 V CA -0.252 62.012 62.300 -0.061 0.000 0.832 289 V CB 1.219 33.016 31.823 -0.044 0.000 0.999 289 V HN 0.789 nan 8.190 nan 0.000 0.439 290 S N 2.458 118.127 115.700 -0.052 0.000 2.583 290 S HA 0.261 4.730 4.470 -0.001 0.000 0.294 290 S C 0.381 174.947 174.600 -0.056 0.000 1.121 290 S CA 0.034 58.207 58.200 -0.045 0.000 0.910 290 S CB 1.814 64.991 63.200 -0.038 0.000 1.102 290 S HN 0.963 nan 8.310 nan 0.000 0.451 291 S N 3.768 119.436 115.700 -0.053 0.000 2.660 291 S HA 0.354 4.824 4.470 -0.001 0.000 0.227 291 S C 0.451 175.001 174.600 -0.083 0.000 0.948 291 S CA -0.358 57.804 58.200 -0.063 0.000 0.948 291 S CB -0.560 62.610 63.200 -0.050 0.000 0.779 291 S HN 0.591 nan 8.310 nan 0.000 0.487 292 L N 2.454 123.627 121.223 -0.082 0.000 2.371 292 L HA 0.287 4.627 4.340 -0.001 0.000 0.272 292 L C -0.972 175.777 176.870 -0.202 0.000 1.124 292 L CA -2.019 52.757 54.840 -0.106 0.000 0.816 292 L CB 0.845 42.873 42.059 -0.052 0.000 1.129 292 L HN 0.039 nan 8.230 nan 0.000 0.448 293 P HA -0.105 nan 4.420 nan 0.000 0.220 293 P C -0.153 176.603 177.300 -0.907 0.000 1.148 293 P CA 1.356 64.003 63.100 -0.756 0.000 0.803 293 P CB 0.188 31.188 31.700 -1.167 0.000 0.782 294 F N -0.410 119.519 119.950 -0.034 0.000 2.593 294 F HA 0.515 5.041 4.527 -0.001 0.000 0.320 294 F C 0.172 175.943 175.800 -0.048 0.000 1.060 294 F CA -1.163 56.808 58.000 -0.048 0.000 0.940 294 F CB 1.640 40.598 39.000 -0.070 0.000 1.268 294 F HN -0.279 nan 8.300 nan 0.000 0.475 295 Q N -0.131 119.755 119.800 0.144 0.000 2.379 295 Q HA 0.417 4.756 4.340 -0.001 0.000 0.278 295 Q C -1.347 174.665 176.000 0.020 0.000 1.068 295 Q CA -0.842 55.004 55.803 0.072 0.000 0.816 295 Q CB 1.897 30.677 28.738 0.069 0.000 1.387 295 Q HN 0.456 nan 8.270 nan 0.000 0.413 296 N N 1.292 120.003 118.700 0.017 0.000 2.204 296 N HA 0.304 5.043 4.740 -0.001 0.000 0.219 296 N C -0.038 175.583 175.510 0.185 0.000 1.151 296 N CA 0.085 53.137 53.050 0.004 0.000 0.867 296 N CB 0.295 38.754 38.487 -0.047 0.000 1.043 296 N HN 0.824 nan 8.380 nan 0.000 0.516 297 I N -0.586 120.063 120.570 0.132 0.000 2.141 297 I HA -0.053 4.116 4.170 -0.001 0.000 0.236 297 I C 0.375 176.472 176.117 -0.034 0.000 1.071 297 I CA 0.691 61.997 61.300 0.010 0.000 1.345 297 I CB -0.048 37.879 38.000 -0.122 0.000 1.066 297 I HN 0.129 nan 8.210 nan 0.000 0.406 298 N N -0.644 117.977 118.700 -0.132 0.000 2.406 298 N HA 0.073 4.812 4.740 -0.001 0.000 0.283 298 N C 0.276 175.488 175.510 -0.496 0.000 1.074 298 N CA 0.048 52.903 53.050 -0.325 0.000 0.916 298 N CB 1.694 39.934 38.487 -0.411 0.000 1.639 298 N HN 0.047 nan 8.380 nan 0.000 0.485 299 S N 2.545 117.733 115.700 -0.854 0.000 2.461 299 S HA 0.113 4.583 4.470 -0.001 0.000 0.228 299 S C 0.363 174.785 174.600 -0.298 0.000 1.005 299 S CA 0.453 58.142 58.200 -0.852 0.000 0.942 299 S CB 0.031 62.677 63.200 -0.923 0.000 0.776 299 S HN 0.537 nan 8.310 nan 0.000 0.514 300 R N 2.483 122.865 120.500 -0.196 0.000 2.247 300 R HA 0.446 4.786 4.340 -0.001 0.000 0.329 300 R C -0.341 175.957 176.300 -0.004 0.000 1.014 300 R CA 0.004 56.061 56.100 -0.072 0.000 0.907 300 R CB 1.224 31.495 30.300 -0.048 0.000 1.146 300 R HN 0.544 nan 8.270 nan 0.000 0.499 301 T N -1.952 112.613 114.554 0.018 0.000 2.864 301 T HA 0.639 4.989 4.350 -0.001 0.000 0.289 301 T C -0.769 173.979 174.700 0.079 0.000 1.082 301 T CA -0.884 61.262 62.100 0.077 0.000 1.009 301 T CB 2.059 70.962 68.868 0.058 0.000 1.234 301 T HN 0.223 nan 8.240 nan 0.000 0.526 302 V N 0.030 120.016 119.914 0.121 0.000 2.711 302 V HA 0.760 4.880 4.120 -0.001 0.000 0.304 302 V C 0.044 176.234 176.094 0.160 0.000 1.097 302 V CA 1.068 63.440 62.300 0.120 0.000 0.906 302 V CB 0.813 32.704 31.823 0.113 0.000 1.015 302 V HN 2.133 nan 8.190 nan 0.000 0.427 303 G N 5.607 114.471 108.800 0.106 0.000 2.342 303 G HA2 -0.023 3.936 3.960 -0.001 0.000 0.220 303 G HA3 -0.023 3.936 3.960 -0.001 0.000 0.220 303 G C -1.143 173.775 174.900 0.030 0.000 1.243 303 G CA -0.406 44.750 45.100 0.092 0.000 1.083 303 G HN 1.008 nan 8.290 nan 0.000 0.500 304 K N 0.320 120.719 120.400 -0.001 0.000 2.250 304 K HA 0.612 4.931 4.320 -0.001 0.000 0.285 304 K C -0.379 176.192 176.600 -0.047 0.000 1.097 304 K CA 0.044 56.319 56.287 -0.022 0.000 0.913 304 K CB 0.208 32.693 32.500 -0.025 0.000 1.179 304 K HN 0.698 nan 8.250 nan 0.000 0.462 305 c N 4.188 122.771 118.600 -0.029 0.000 2.561 305 c HA 0.552 5.122 4.570 -0.001 0.000 0.319 305 c C -2.112 171.963 174.090 -0.026 0.000 1.198 305 c CA -1.828 54.483 56.329 -0.031 0.000 1.665 305 c CB 1.276 43.785 42.510 -0.002 0.000 2.258 305 c HN 0.650 nan 8.230 nan 0.000 0.493 306 P HA 0.258 nan 4.420 nan 0.000 0.269 306 P C -0.538 176.784 177.300 0.037 0.000 1.209 306 P CA -0.134 62.943 63.100 -0.039 0.000 0.776 306 P CB 0.412 32.089 31.700 -0.038 0.000 0.876 307 R N 1.345 121.884 120.500 0.065 0.000 2.623 307 R HA 0.078 4.417 4.340 -0.001 0.000 0.271 307 R C -0.194 176.239 176.300 0.222 0.000 1.043 307 R CA 0.126 56.327 56.100 0.169 0.000 1.083 307 R CB -0.480 29.964 30.300 0.239 0.000 0.974 307 R HN 0.455 nan 8.270 nan 0.000 0.436 308 Y N 3.812 124.160 120.300 0.080 0.000 2.436 308 Y HA 0.338 4.888 4.550 0.000 0.000 0.336 308 Y C -0.170 175.755 175.900 0.041 0.000 1.049 308 Y CA -0.521 57.608 58.100 0.048 0.000 1.294 308 Y CB 0.498 38.963 38.460 0.010 0.000 1.179 308 Y HN 0.366 nan 8.280 nan 0.000 0.520 309 V N 4.353 123.854 119.914 -0.690 0.000 2.919 309 V HA 0.471 4.590 4.120 -0.001 0.000 0.316 309 V C 0.229 175.806 176.094 -0.860 0.000 1.077 309 V CA -0.851 61.080 62.300 -0.616 0.000 0.977 309 V CB 1.992 33.565 31.823 -0.416 0.000 1.039 309 V HN 0.813 nan 8.190 nan 0.000 0.441 310 K N 0.332 120.442 120.400 -0.483 0.000 2.404 310 K HA 0.255 4.575 4.320 -0.001 0.000 0.194 310 K C 0.196 176.678 176.600 -0.196 0.000 1.023 310 K CA -0.074 56.033 56.287 -0.299 0.000 1.094 310 K CB 0.250 32.681 32.500 -0.114 0.000 0.841 310 K HN 0.744 nan 8.250 nan 0.000 0.523 311 Q N 1.412 121.082 119.800 -0.217 0.000 2.235 311 Q HA 0.208 4.547 4.340 -0.001 0.000 0.250 311 Q C 0.233 176.161 176.000 -0.120 0.000 0.909 311 Q CA -0.236 55.480 55.803 -0.146 0.000 0.910 311 Q CB 2.012 30.657 28.738 -0.155 0.000 1.223 311 Q HN 0.031 nan 8.270 nan 0.000 0.432 312 K N 0.187 120.543 120.400 -0.073 0.000 2.062 312 K HA 0.026 4.346 4.320 -0.001 0.000 0.205 312 K C 0.275 176.852 176.600 -0.038 0.000 1.051 312 K CA 0.774 57.033 56.287 -0.046 0.000 0.941 312 K CB 0.334 32.818 32.500 -0.026 0.000 0.719 312 K HN 0.405 nan 8.250 nan 0.000 0.440 313 S N -0.103 115.573 115.700 -0.041 0.000 2.614 313 S HA 0.460 4.930 4.470 -0.001 0.000 0.275 313 S C -1.622 172.958 174.600 -0.033 0.000 1.161 313 S CA -0.836 57.349 58.200 -0.025 0.000 0.969 313 S CB 0.731 63.921 63.200 -0.016 0.000 1.059 313 S HN 0.087 nan 8.310 nan 0.000 0.482 314 L N 5.282 126.495 121.223 -0.018 0.000 2.401 314 L HA 0.498 4.838 4.340 -0.001 0.000 0.263 314 L C -0.810 176.066 176.870 0.010 0.000 1.004 314 L CA -0.461 54.368 54.840 -0.018 0.000 0.881 314 L CB 1.286 43.320 42.059 -0.042 0.000 1.219 314 L HN 0.530 nan 8.230 nan 0.000 0.441 315 L N 3.952 125.177 121.223 0.002 0.000 2.331 315 L HA 0.339 4.678 4.340 -0.001 0.000 0.278 315 L C -0.370 176.508 176.870 0.013 0.000 1.106 315 L CA -0.313 54.532 54.840 0.009 0.000 0.824 315 L CB 1.399 43.459 42.059 0.002 0.000 1.142 315 L HN 0.415 nan 8.230 nan 0.000 0.443 316 L N 3.952 125.186 121.223 0.019 0.000 2.325 316 L HA 0.585 4.925 4.340 -0.001 0.000 0.281 316 L C 0.187 177.065 176.870 0.014 0.000 1.004 316 L CA -0.162 54.690 54.840 0.021 0.000 0.823 316 L CB 1.465 43.543 42.059 0.032 0.000 1.236 316 L HN 0.645 nan 8.230 nan 0.000 0.415 317 A N 2.847 125.674 122.820 0.011 0.000 2.515 317 A HA 0.354 4.673 4.320 -0.001 0.000 0.263 317 A C 1.032 178.623 177.584 0.012 0.000 1.096 317 A CA 0.462 52.505 52.037 0.010 0.000 0.769 317 A CB -0.402 18.603 19.000 0.008 0.000 1.040 317 A HN 0.883 nan 8.150 nan 0.000 0.505 318 T N 0.377 114.940 114.554 0.014 0.000 3.122 318 T HA 0.481 4.831 4.350 -0.001 0.000 0.250 318 T C 0.731 175.447 174.700 0.027 0.000 1.067 318 T CA 0.320 62.430 62.100 0.016 0.000 0.966 318 T CB 0.065 68.941 68.868 0.012 0.000 1.002 318 T HN 1.104 nan 8.240 nan 0.000 0.542 319 G N 1.277 110.096 108.800 0.031 0.000 2.827 319 G HA2 0.650 4.610 3.960 -0.001 0.000 0.296 319 G HA3 0.650 4.610 3.960 -0.001 0.000 0.296 319 G C -0.704 174.224 174.900 0.047 0.000 1.362 319 G CA -1.248 43.887 45.100 0.058 0.000 0.809 319 G HN 0.487 nan 8.290 nan 0.000 0.522 320 M N -0.800 118.845 119.600 0.075 0.000 2.369 320 M HA 0.744 5.224 4.480 -0.001 0.000 0.291 320 M C 0.452 176.764 176.300 0.019 0.000 1.178 320 M CA -0.764 54.546 55.300 0.017 0.000 0.996 320 M CB 0.945 33.520 32.600 -0.040 0.000 1.472 320 M HN 0.346 nan 8.290 nan 0.000 0.496 321 R N 2.156 122.640 120.500 -0.027 0.000 2.473 321 R HA 0.012 4.351 4.340 -0.001 0.000 0.315 321 R C -0.998 175.316 176.300 0.022 0.000 0.972 321 R CA 0.428 56.519 56.100 -0.016 0.000 1.047 321 R CB -0.455 29.817 30.300 -0.047 0.000 0.932 321 R HN 0.803 nan 8.270 nan 0.000 0.411 322 N N 2.999 121.729 118.700 0.050 0.000 2.442 322 N HA 0.143 4.883 4.740 -0.001 0.000 0.265 322 N C -1.459 174.102 175.510 0.085 0.000 1.138 322 N CA -0.256 52.844 53.050 0.083 0.000 0.956 322 N CB 0.922 39.442 38.487 0.055 0.000 1.067 322 N HN 0.306 nan 8.380 nan 0.000 0.474 323 V N 6.009 126.004 119.914 0.134 0.000 2.325 323 V HA 0.379 4.498 4.120 -0.001 0.000 0.280 323 V C -1.825 174.320 176.094 0.085 0.000 1.016 323 V CA -1.454 60.914 62.300 0.114 0.000 0.818 323 V CB 0.841 32.760 31.823 0.160 0.000 1.019 323 V HN 0.717 nan 8.190 nan 0.000 0.434 324 P HA 0.150 nan 4.420 nan 0.000 0.270 324 P C 0.191 177.504 177.300 0.021 0.000 1.227 324 P CA -0.033 63.086 63.100 0.032 0.000 0.788 324 P CB 1.154 32.867 31.700 0.022 0.000 0.926 325 E N 0.000 120.206 120.200 0.009 0.000 2.725 325 E HA 0.000 4.350 4.350 -0.001 0.000 0.291 325 E CA 0.000 56.399 56.400 -0.001 0.000 0.976 325 E CB 0.000 29.696 29.700 -0.006 0.000 0.812 325 E HN 0.000 nan 8.360 nan 0.000 0.440