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 1w6u_1_D DATA FIRST_RESID 34 DATA SEQUENCE MNTEALQSKF FSPLQKAMLP PNSFQGKVAF ITGGGTGLGK GMTTLLSSLG DATA SEQUENCE AQCVIASRKM DVLKATAEQI SSQTGNKVHA IQCDVRDPDM VQNTVSELIK DATA SEQUENCE VAGHPNIVIN NAAGNFISPT ERLSPNAWKT ITDIVLNGTA FVTLEIGKQL DATA SEQUENCE IKAQKGAAFL SITTIYAETG SGFVVPSASA KAGVEAMSKS LAAEWGKYGM DATA SEQUENCE RFNVIQPGPI KTXXXXXXXX XXXXFEKEMI GRIPCGRLGT VEELANLAAF DATA SEQUENCE LCSDYASWIN GAVIKFDGGE EVLISGEFND LRKVTKEQWD TIEE 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 34 M HA 0.000 nan 4.480 nan 0.000 0.227 34 M C 0.000 176.324 176.300 0.040 0.000 1.140 34 M CA 0.000 55.321 55.300 0.034 0.000 0.988 34 M CB 0.000 32.621 32.600 0.035 0.000 1.302 35 N N 0.299 119.021 118.700 0.035 0.000 2.288 35 N HA 0.313 5.042 4.740 -0.020 0.000 0.237 35 N C 0.392 175.933 175.510 0.052 0.000 1.311 35 N CA 0.458 53.532 53.050 0.041 0.000 0.909 35 N CB 0.174 38.681 38.487 0.034 0.000 1.167 35 N HN 0.668 nan 8.380 nan 0.000 0.476 36 T N -0.132 114.458 114.554 0.059 0.000 2.624 36 T HA -0.188 4.150 4.350 -0.020 0.000 0.268 36 T C 1.145 175.893 174.700 0.081 0.000 1.041 36 T CA 2.001 64.146 62.100 0.076 0.000 1.159 36 T CB -0.468 68.447 68.868 0.077 0.000 0.863 36 T HN 0.578 nan 8.240 nan 0.000 0.434 37 E N 0.934 121.173 120.200 0.064 0.000 2.110 37 E HA 0.035 4.373 4.350 -0.020 0.000 0.193 37 E C 2.313 178.940 176.600 0.045 0.000 0.988 37 E CA 1.055 57.490 56.400 0.059 0.000 0.804 37 E CB -0.464 29.262 29.700 0.043 0.000 0.745 37 E HN 0.521 nan 8.360 nan 0.000 0.458 38 A N 0.263 123.102 122.820 0.032 0.000 1.872 38 A HA -0.099 4.209 4.320 -0.020 0.000 0.214 38 A C 2.169 179.749 177.584 -0.007 0.000 1.187 38 A CA 1.004 53.044 52.037 0.005 0.000 0.614 38 A CB -0.636 18.366 19.000 0.004 0.000 0.826 38 A HN 0.193 nan 8.150 nan 0.000 0.442 39 L N -0.754 120.497 121.223 0.046 0.000 2.046 39 L HA -0.253 4.075 4.340 -0.020 0.000 0.208 39 L C 2.890 179.780 176.870 0.034 0.000 1.077 39 L CA 1.629 56.534 54.840 0.109 0.000 0.747 39 L CB -0.550 41.595 42.059 0.144 0.000 0.896 39 L HN 0.458 nan 8.230 nan 0.000 0.432 40 Q N -0.999 118.845 119.800 0.073 0.000 2.061 40 Q HA -0.237 4.091 4.340 -0.020 0.000 0.204 40 Q C 2.502 178.579 176.000 0.128 0.000 0.984 40 Q CA 1.997 57.915 55.803 0.191 0.000 0.846 40 Q CB -0.225 28.678 28.738 0.275 0.000 0.902 40 Q HN 0.399 nan 8.270 nan 0.000 0.421 41 S N 0.206 115.935 115.700 0.048 0.000 2.383 41 S HA -0.162 4.296 4.470 -0.020 0.000 0.227 41 S C 1.847 176.391 174.600 -0.093 0.000 1.026 41 S CA 1.260 59.464 58.200 0.007 0.000 0.981 41 S CB -0.010 63.186 63.200 -0.007 0.000 0.818 41 S HN 0.242 nan 8.310 nan 0.000 0.472 42 K N -0.655 119.611 120.400 -0.223 0.000 2.031 42 K HA 0.007 4.315 4.320 -0.020 0.000 0.205 42 K C 1.225 177.473 176.600 -0.587 0.000 1.049 42 K CA 1.537 57.534 56.287 -0.483 0.000 0.939 42 K CB -0.221 31.814 32.500 -0.775 0.000 0.717 42 K HN 0.494 nan 8.250 nan 0.000 0.438 43 F N -1.008 118.766 119.950 -0.294 0.000 2.749 43 F HA 0.179 4.694 4.527 -0.020 0.000 0.300 43 F C 0.574 176.118 175.800 -0.427 0.000 1.103 43 F CA -0.075 57.678 58.000 -0.411 0.000 1.342 43 F CB 0.545 39.210 39.000 -0.558 0.000 1.098 43 F HN -0.083 nan 8.300 nan 0.000 0.586 44 F N -1.127 118.894 119.950 0.117 0.000 2.805 44 F HA 0.224 4.739 4.527 -0.019 0.000 0.317 44 F C 1.012 176.832 175.800 0.033 0.000 1.146 44 F CA -0.645 57.398 58.000 0.072 0.000 1.265 44 F CB 0.183 39.218 39.000 0.058 0.000 0.992 44 F HN -0.313 nan 8.300 nan 0.000 0.511 45 S N 3.572 119.345 115.700 0.122 0.000 2.546 45 S HA 0.105 4.563 4.470 -0.020 0.000 0.290 45 S C -1.945 172.707 174.600 0.087 0.000 1.290 45 S CA -1.179 57.062 58.200 0.067 0.000 1.069 45 S CB 0.232 63.431 63.200 -0.002 0.000 0.846 45 S HN 0.036 nan 8.310 nan 0.000 0.495 46 P HA 0.156 nan 4.420 nan 0.000 0.271 46 P C -0.906 176.431 177.300 0.063 0.000 1.220 46 P CA -0.192 62.957 63.100 0.082 0.000 0.768 46 P CB 0.348 32.092 31.700 0.074 0.000 0.848 47 L N 4.078 125.341 121.223 0.068 0.000 2.272 47 L HA 0.202 4.531 4.340 -0.020 0.000 0.284 47 L C 1.079 177.977 176.870 0.048 0.000 1.045 47 L CA -0.103 54.765 54.840 0.048 0.000 0.842 47 L CB 0.585 42.669 42.059 0.042 0.000 1.224 47 L HN 0.376 nan 8.230 nan 0.000 0.430 48 Q N 2.613 122.437 119.800 0.039 0.000 2.204 48 Q HA 0.165 4.493 4.340 -0.020 0.000 0.209 48 Q C -0.353 175.663 176.000 0.026 0.000 0.861 48 Q CA 0.026 55.852 55.803 0.037 0.000 0.971 48 Q CB 0.672 29.432 28.738 0.036 0.000 1.095 48 Q HN 0.502 nan 8.270 nan 0.000 0.486 49 K N 0.296 120.710 120.400 0.024 0.000 2.106 49 K HA 0.540 4.848 4.320 -0.020 0.000 0.246 49 K C -0.392 176.221 176.600 0.022 0.000 0.987 49 K CA -0.585 55.714 56.287 0.020 0.000 0.904 49 K CB 1.176 33.686 32.500 0.017 0.000 1.071 49 K HN 0.031 nan 8.250 nan 0.000 0.453 50 A N 2.272 125.107 122.820 0.025 0.000 2.548 50 A HA -0.037 4.271 4.320 -0.020 0.000 0.247 50 A C 0.900 178.505 177.584 0.034 0.000 1.067 50 A CA 0.292 52.351 52.037 0.036 0.000 0.757 50 A CB 0.005 19.034 19.000 0.047 0.000 0.996 50 A HN 0.981 nan 8.150 nan 0.000 0.504 51 M N 2.839 122.462 119.600 0.037 0.000 2.325 51 M HA 0.125 4.593 4.480 -0.020 0.000 0.265 51 M C -0.082 176.226 176.300 0.013 0.000 1.094 51 M CA 0.703 56.010 55.300 0.013 0.000 1.161 51 M CB -0.034 32.564 32.600 -0.004 0.000 1.358 51 M HN 0.561 nan 8.290 nan 0.000 0.446 52 L N 1.536 122.802 121.223 0.071 0.000 2.453 52 L HA 0.314 4.642 4.340 -0.020 0.000 0.261 52 L C -2.008 174.917 176.870 0.092 0.000 1.179 52 L CA -1.810 53.085 54.840 0.092 0.000 0.813 52 L CB -0.544 41.659 42.059 0.240 0.000 1.110 52 L HN 0.078 nan 8.230 nan 0.000 0.466 53 P HA 0.125 nan 4.420 nan 0.000 0.268 53 P C -2.490 174.865 177.300 0.091 0.000 1.205 53 P CA -0.958 62.189 63.100 0.079 0.000 0.771 53 P CB -0.236 31.520 31.700 0.094 0.000 0.858 54 P HA -0.098 nan 4.420 nan 0.000 0.261 54 P C -0.078 177.266 177.300 0.073 0.000 1.173 54 P CA 0.823 63.966 63.100 0.071 0.000 0.760 54 P CB -0.321 31.409 31.700 0.049 0.000 0.783 55 N N -0.165 118.589 118.700 0.091 0.000 2.741 55 N HA -0.215 4.513 4.740 -0.020 0.000 0.251 55 N C 0.771 176.322 175.510 0.068 0.000 1.112 55 N CA 1.011 54.112 53.050 0.085 0.000 0.750 55 N CB -1.607 36.913 38.487 0.055 0.000 1.119 55 N HN 0.478 nan 8.380 nan 0.000 0.561 56 S N -1.322 114.418 115.700 0.066 0.000 2.447 56 S HA -0.068 4.390 4.470 -0.020 0.000 0.233 56 S C 0.971 175.425 174.600 -0.244 0.000 1.006 56 S CA 0.689 58.841 58.200 -0.080 0.000 0.957 56 S CB -0.189 62.957 63.200 -0.091 0.000 0.773 56 S HN 0.406 nan 8.310 nan 0.000 0.507 57 F N 1.417 121.389 119.950 0.037 0.000 2.639 57 F HA 0.436 4.951 4.527 -0.021 0.000 0.300 57 F C 0.910 176.717 175.800 0.011 0.000 1.109 57 F CA -0.858 57.154 58.000 0.021 0.000 1.335 57 F CB -0.062 38.952 39.000 0.023 0.000 1.014 57 F HN 0.143 nan 8.300 nan 0.000 0.537 58 Q N 0.519 120.389 119.800 0.117 0.000 2.300 58 Q HA 0.375 4.703 4.340 -0.020 0.000 0.280 58 Q C 1.212 177.244 176.000 0.052 0.000 1.033 58 Q CA 1.261 57.110 55.803 0.076 0.000 0.903 58 Q CB 0.720 29.485 28.738 0.046 0.000 1.195 58 Q HN 0.535 nan 8.270 nan 0.000 0.386 59 G N 2.702 111.533 108.800 0.052 0.000 2.159 59 G HA2 -0.206 3.742 3.960 -0.020 0.000 0.256 59 G HA3 -0.206 3.742 3.960 -0.020 0.000 0.256 59 G C -0.485 174.444 174.900 0.048 0.000 0.977 59 G CA 0.124 45.246 45.100 0.037 0.000 0.652 59 G HN 0.458 nan 8.290 nan 0.000 0.531 60 K N 0.217 120.666 120.400 0.082 0.000 2.221 60 K HA 0.691 4.999 4.320 -0.020 0.000 0.258 60 K C -0.284 176.365 176.600 0.080 0.000 0.944 60 K CA -0.798 55.549 56.287 0.100 0.000 0.823 60 K CB 2.613 35.231 32.500 0.197 0.000 1.113 60 K HN 0.529 nan 8.250 nan 0.000 0.431 61 V N 1.219 121.165 119.914 0.053 0.000 2.398 61 V HA 0.715 4.823 4.120 -0.020 0.000 0.286 61 V C -0.896 175.214 176.094 0.026 0.000 1.026 61 V CA -0.513 61.808 62.300 0.035 0.000 0.868 61 V CB 1.143 32.979 31.823 0.023 0.000 0.982 61 V HN 0.827 nan 8.190 nan 0.000 0.443 62 A N 6.625 129.454 122.820 0.016 0.000 2.318 62 A HA 0.793 5.101 4.320 -0.020 0.000 0.317 62 A C -1.142 176.478 177.584 0.059 0.000 1.159 62 A CA -0.512 51.522 52.037 -0.005 0.000 0.799 62 A CB 1.020 19.970 19.000 -0.083 0.000 1.194 62 A HN 1.142 nan 8.150 nan 0.000 0.479 63 F N 3.450 123.341 119.950 -0.098 0.000 2.402 63 F HA 0.716 5.231 4.527 -0.021 0.000 0.355 63 F C -1.028 174.729 175.800 -0.072 0.000 1.123 63 F CA -1.099 56.857 58.000 -0.075 0.000 1.021 63 F CB 0.954 39.909 39.000 -0.075 0.000 1.160 63 F HN 0.373 nan 8.300 nan 0.000 0.451 64 I N 5.250 125.450 120.570 -0.617 0.000 2.410 64 I HA 0.269 4.427 4.170 -0.020 0.000 0.286 64 I C -0.106 175.634 176.117 -0.630 0.000 1.009 64 I CA -0.577 60.431 61.300 -0.486 0.000 1.111 64 I CB 2.000 39.843 38.000 -0.262 0.000 1.262 64 I HN 0.647 nan 8.210 nan 0.000 0.443 65 T N 1.840 116.088 114.554 -0.509 0.000 2.884 65 T HA 0.480 4.819 4.350 -0.020 0.000 0.298 65 T C 1.123 175.711 174.700 -0.186 0.000 0.998 65 T CA 0.002 61.905 62.100 -0.327 0.000 1.124 65 T CB 1.247 70.023 68.868 -0.152 0.000 0.931 65 T HN 1.179 nan 8.240 nan 0.000 0.531 66 G N 1.846 110.564 108.800 -0.136 0.000 2.225 66 G HA2 -0.188 3.760 3.960 -0.020 0.000 0.267 66 G HA3 -0.188 3.760 3.960 -0.020 0.000 0.267 66 G C 0.929 175.770 174.900 -0.099 0.000 1.024 66 G CA 0.136 45.181 45.100 -0.092 0.000 0.784 66 G HN 1.452 nan 8.290 nan 0.000 0.507 67 G N -0.258 108.464 108.800 -0.131 0.000 2.776 67 G HA2 0.309 4.257 3.960 -0.020 0.000 0.209 67 G HA3 0.309 4.257 3.960 -0.020 0.000 0.209 67 G C 1.458 176.310 174.900 -0.081 0.000 1.145 67 G CA 1.134 46.164 45.100 -0.118 0.000 0.791 67 G HN 1.236 nan 8.290 nan 0.000 0.530 68 G N -0.236 108.524 108.800 -0.065 0.000 2.623 68 G HA2 0.279 4.228 3.960 -0.020 0.000 0.214 68 G HA3 0.279 4.228 3.960 -0.020 0.000 0.214 68 G C 0.820 175.698 174.900 -0.038 0.000 1.138 68 G CA 1.176 46.248 45.100 -0.046 0.000 0.794 68 G HN 0.665 nan 8.290 nan 0.000 0.535 69 T N -4.114 110.417 114.554 -0.039 0.000 2.901 69 T HA 0.602 4.940 4.350 -0.020 0.000 0.293 69 T C 1.053 175.735 174.700 -0.030 0.000 1.084 69 T CA 0.461 62.543 62.100 -0.029 0.000 1.008 69 T CB 1.920 70.773 68.868 -0.024 0.000 1.170 69 T HN 1.225 nan 8.240 nan 0.000 0.509 70 G N 1.374 110.161 108.800 -0.020 0.000 2.698 70 G HA2 -0.301 3.647 3.960 -0.020 0.000 0.337 70 G HA3 -0.301 3.647 3.960 -0.020 0.000 0.337 70 G C 0.768 175.655 174.900 -0.020 0.000 1.286 70 G CA 0.749 45.840 45.100 -0.015 0.000 1.000 70 G HN 0.895 nan 8.290 nan 0.000 0.547 71 L N 2.121 123.332 121.223 -0.020 0.000 2.046 71 L HA 0.091 4.420 4.340 -0.020 0.000 0.208 71 L C 3.349 180.189 176.870 -0.049 0.000 1.077 71 L CA 2.791 57.615 54.840 -0.027 0.000 0.747 71 L CB -1.582 40.464 42.059 -0.021 0.000 0.896 71 L HN 0.779 nan 8.230 nan 0.000 0.432 72 G N -0.933 107.832 108.800 -0.057 0.000 2.440 72 G HA2 -0.334 3.614 3.960 -0.020 0.000 0.218 72 G HA3 -0.334 3.614 3.960 -0.020 0.000 0.218 72 G C 1.760 176.614 174.900 -0.077 0.000 1.154 72 G CA 0.963 46.016 45.100 -0.078 0.000 0.767 72 G HN 0.408 nan 8.290 nan 0.000 0.552 73 K N 0.377 120.742 120.400 -0.059 0.000 2.057 73 K HA -0.018 4.290 4.320 -0.020 0.000 0.207 73 K C 2.606 179.176 176.600 -0.051 0.000 1.049 73 K CA 1.513 57.769 56.287 -0.052 0.000 0.931 73 K CB -0.640 31.838 32.500 -0.037 0.000 0.714 73 K HN 0.219 nan 8.250 nan 0.000 0.440 74 G N 1.032 109.805 108.800 -0.045 0.000 2.408 74 G HA2 -0.223 3.725 3.960 -0.020 0.000 0.217 74 G HA3 -0.223 3.725 3.960 -0.020 0.000 0.217 74 G C 1.457 176.320 174.900 -0.063 0.000 1.150 74 G CA 0.841 45.915 45.100 -0.043 0.000 0.776 74 G HN 0.237 nan 8.290 nan 0.000 0.542 75 M N 0.382 119.934 119.600 -0.080 0.000 2.132 75 M HA -0.036 4.432 4.480 -0.020 0.000 0.263 75 M C 2.798 179.023 176.300 -0.125 0.000 1.065 75 M CA 1.583 56.819 55.300 -0.108 0.000 1.122 75 M CB -0.599 31.932 32.600 -0.115 0.000 1.365 75 M HN 0.106 nan 8.290 nan 0.000 0.411 76 T N 0.262 114.751 114.554 -0.109 0.000 2.720 76 T HA -0.140 4.198 4.350 -0.020 0.000 0.268 76 T C 1.797 176.444 174.700 -0.088 0.000 1.037 76 T CA 2.009 64.047 62.100 -0.104 0.000 1.144 76 T CB -0.483 68.332 68.868 -0.088 0.000 0.864 76 T HN 0.414 nan 8.240 nan 0.000 0.444 77 T N 2.171 116.684 114.554 -0.069 0.000 2.746 77 T HA -0.035 4.303 4.350 -0.020 0.000 0.267 77 T C 1.893 176.561 174.700 -0.054 0.000 1.039 77 T CA 0.887 62.957 62.100 -0.050 0.000 1.142 77 T CB -0.453 68.394 68.868 -0.036 0.000 0.866 77 T HN 0.112 nan 8.240 nan 0.000 0.444 78 L N 0.787 121.968 121.223 -0.069 0.000 2.027 78 L HA 0.088 4.417 4.340 -0.020 0.000 0.206 78 L C 2.191 178.993 176.870 -0.114 0.000 1.074 78 L CA 1.528 56.327 54.840 -0.068 0.000 0.745 78 L CB -0.665 41.353 42.059 -0.068 0.000 0.898 78 L HN 0.233 nan 8.230 nan 0.000 0.433 79 L N -1.431 119.669 121.223 -0.206 0.000 2.046 79 L HA -0.216 4.112 4.340 -0.020 0.000 0.208 79 L C 2.696 179.466 176.870 -0.166 0.000 1.077 79 L CA 1.549 56.183 54.840 -0.344 0.000 0.747 79 L CB -0.792 41.025 42.059 -0.403 0.000 0.896 79 L HN 0.318 nan 8.230 nan 0.000 0.432 80 S N -0.547 115.095 115.700 -0.096 0.000 2.368 80 S HA -0.201 4.257 4.470 -0.020 0.000 0.225 80 S C 2.281 176.879 174.600 -0.004 0.000 1.030 80 S CA 1.659 59.837 58.200 -0.037 0.000 0.999 80 S CB -0.205 62.977 63.200 -0.030 0.000 0.844 80 S HN 0.593 nan 8.310 nan 0.000 0.459 81 S N 0.945 116.641 115.700 -0.007 0.000 2.402 81 S HA 0.067 4.526 4.470 -0.020 0.000 0.229 81 S C 1.644 176.275 174.600 0.051 0.000 1.021 81 S CA 0.849 59.060 58.200 0.018 0.000 0.974 81 S CB -0.581 62.626 63.200 0.012 0.000 0.800 81 S HN 0.568 nan 8.310 nan 0.000 0.484 82 L N 0.850 122.117 121.223 0.074 0.000 2.599 82 L HA 0.317 4.645 4.340 -0.020 0.000 0.230 82 L C 1.877 178.869 176.870 0.202 0.000 1.141 82 L CA 0.438 55.383 54.840 0.174 0.000 0.877 82 L CB -0.415 41.838 42.059 0.324 0.000 1.009 82 L HN 0.675 nan 8.230 nan 0.000 0.447 83 G N -0.649 108.226 108.800 0.125 0.000 2.192 83 G HA2 -0.195 3.754 3.960 -0.020 0.000 0.193 83 G HA3 -0.195 3.754 3.960 -0.020 0.000 0.193 83 G C 0.379 175.345 174.900 0.111 0.000 0.999 83 G CA -0.183 44.985 45.100 0.114 0.000 0.659 83 G HN 0.421 nan 8.290 nan 0.000 0.503 84 A N 0.156 123.039 122.820 0.105 0.000 2.407 84 A HA 0.626 4.934 4.320 -0.020 0.000 0.248 84 A C 0.575 178.179 177.584 0.033 0.000 1.082 84 A CA 0.652 52.733 52.037 0.073 0.000 0.785 84 A CB 0.428 19.418 19.000 -0.016 0.000 1.020 84 A HN 0.613 nan 8.150 nan 0.000 0.489 85 Q N 1.067 120.890 119.800 0.038 0.000 2.337 85 Q HA 0.369 4.697 4.340 -0.020 0.000 0.255 85 Q C -1.197 174.818 176.000 0.026 0.000 0.997 85 Q CA -0.385 55.438 55.803 0.032 0.000 0.925 85 Q CB 0.291 29.049 28.738 0.035 0.000 1.212 85 Q HN 0.790 nan 8.270 nan 0.000 0.436 86 C N 3.430 122.742 119.300 0.020 0.000 2.358 86 C HA 0.667 5.115 4.460 -0.020 0.000 0.342 86 C C -0.240 174.784 174.990 0.055 0.000 1.234 86 C CA -0.749 58.277 59.018 0.013 0.000 1.969 86 C CB 0.935 28.659 27.740 -0.027 0.000 2.346 86 C HN 0.601 nan 8.230 nan 0.000 0.525 87 V N 4.592 124.552 119.914 0.077 0.000 2.483 87 V HA 0.512 4.621 4.120 -0.020 0.000 0.297 87 V C -0.142 175.971 176.094 0.031 0.000 1.027 87 V CA -0.231 62.154 62.300 0.141 0.000 0.855 87 V CB 1.302 33.288 31.823 0.273 0.000 0.995 87 V HN 0.796 nan 8.190 nan 0.000 0.424 88 I N 1.902 122.471 120.570 -0.001 0.000 2.493 88 I HA 1.037 5.195 4.170 -0.020 0.000 0.298 88 I C -0.172 175.904 176.117 -0.069 0.000 0.998 88 I CA -0.751 60.477 61.300 -0.119 0.000 1.137 88 I CB 2.128 40.073 38.000 -0.091 0.000 1.310 88 I HN 0.615 nan 8.210 nan 0.000 0.445 89 A N 4.152 126.876 122.820 -0.160 0.000 2.427 89 A HA 0.869 5.177 4.320 -0.020 0.000 0.298 89 A C -0.461 177.095 177.584 -0.046 0.000 1.036 89 A CA 0.030 52.046 52.037 -0.036 0.000 0.701 89 A CB 1.460 20.512 19.000 0.087 0.000 1.250 89 A HN 1.184 nan 8.150 nan 0.000 0.412 90 S N 1.769 117.471 115.700 0.002 0.000 2.683 90 S HA 0.498 4.957 4.470 -0.020 0.000 0.269 90 S C 0.410 175.023 174.600 0.022 0.000 1.165 90 S CA -0.579 57.623 58.200 0.004 0.000 0.840 90 S CB 0.589 63.778 63.200 -0.019 0.000 1.169 90 S HN 0.630 nan 8.310 nan 0.000 0.490 91 R N 0.597 121.109 120.500 0.021 0.000 2.073 91 R HA 0.173 4.501 4.340 -0.020 0.000 0.229 91 R C 0.123 176.435 176.300 0.020 0.000 1.120 91 R CA 0.903 57.018 56.100 0.026 0.000 0.967 91 R CB -0.253 30.064 30.300 0.027 0.000 0.862 91 R HN 0.496 nan 8.270 nan 0.000 0.436 92 K N 1.197 121.604 120.400 0.012 0.000 2.183 92 K HA 0.081 4.389 4.320 -0.020 0.000 0.272 92 K C 0.481 177.084 176.600 0.004 0.000 1.113 92 K CA -0.326 55.966 56.287 0.008 0.000 0.949 92 K CB 0.891 33.394 32.500 0.005 0.000 1.365 92 K HN -0.060 nan 8.250 nan 0.000 0.420 93 M N 2.054 121.659 119.600 0.008 0.000 2.202 93 M HA -0.161 4.307 4.480 -0.020 0.000 0.262 93 M C 0.690 176.987 176.300 -0.005 0.000 1.063 93 M CA 1.656 56.958 55.300 0.004 0.000 1.097 93 M CB -0.396 32.209 32.600 0.008 0.000 1.382 93 M HN 0.490 nan 8.290 nan 0.000 0.413 94 D N -0.824 119.574 120.400 -0.003 0.000 2.084 94 D HA -0.111 4.517 4.640 -0.020 0.000 0.194 94 D C 2.193 178.486 176.300 -0.011 0.000 0.990 94 D CA 1.239 55.235 54.000 -0.007 0.000 0.826 94 D CB -0.409 40.389 40.800 -0.003 0.000 0.971 94 D HN 0.194 nan 8.370 nan 0.000 0.453 95 V N 0.794 120.702 119.914 -0.009 0.000 2.427 95 V HA -0.173 3.935 4.120 -0.020 0.000 0.248 95 V C 2.385 178.468 176.094 -0.019 0.000 1.051 95 V CA 0.884 63.176 62.300 -0.013 0.000 1.048 95 V CB -0.322 31.494 31.823 -0.011 0.000 0.666 95 V HN 0.118 nan 8.190 nan 0.000 0.456 96 L N -0.595 120.617 121.223 -0.018 0.000 2.362 96 L HA -0.078 4.250 4.340 -0.020 0.000 0.219 96 L C 2.227 179.077 176.870 -0.032 0.000 1.134 96 L CA 1.779 56.605 54.840 -0.023 0.000 0.807 96 L CB -0.472 41.578 42.059 -0.014 0.000 0.927 96 L HN 0.187 nan 8.230 nan 0.000 0.447 97 K N -1.668 118.713 120.400 -0.032 0.000 2.202 97 K HA 0.163 4.472 4.320 -0.020 0.000 0.201 97 K C 2.021 178.598 176.600 -0.039 0.000 1.051 97 K CA 0.788 57.048 56.287 -0.044 0.000 0.977 97 K CB 0.097 32.572 32.500 -0.041 0.000 0.792 97 K HN 0.325 nan 8.250 nan 0.000 0.469 98 A N 1.072 123.875 122.820 -0.028 0.000 1.898 98 A HA -0.117 4.191 4.320 -0.020 0.000 0.216 98 A C 2.184 179.753 177.584 -0.025 0.000 1.181 98 A CA 1.893 53.916 52.037 -0.024 0.000 0.620 98 A CB -0.845 18.144 19.000 -0.017 0.000 0.819 98 A HN 0.187 nan 8.150 nan 0.000 0.442 99 T N 0.257 114.795 114.554 -0.026 0.000 2.777 99 T HA 0.015 4.354 4.350 -0.020 0.000 0.266 99 T C 2.212 176.893 174.700 -0.031 0.000 1.040 99 T CA 1.495 63.578 62.100 -0.028 0.000 1.141 99 T CB -0.399 68.451 68.868 -0.030 0.000 0.868 99 T HN 0.573 nan 8.240 nan 0.000 0.444 100 A N 1.448 124.246 122.820 -0.038 0.000 1.930 100 A HA -0.102 4.206 4.320 -0.020 0.000 0.217 100 A C 2.186 179.746 177.584 -0.040 0.000 1.175 100 A CA 1.545 53.557 52.037 -0.042 0.000 0.627 100 A CB -0.471 18.494 19.000 -0.058 0.000 0.815 100 A HN 0.545 nan 8.150 nan 0.000 0.443 101 E N -0.874 119.302 120.200 -0.040 0.000 2.072 101 E HA -0.181 4.158 4.350 -0.020 0.000 0.191 101 E C 2.289 178.875 176.600 -0.023 0.000 0.985 101 E CA 0.995 57.375 56.400 -0.033 0.000 0.801 101 E CB -0.131 29.550 29.700 -0.032 0.000 0.750 101 E HN 0.646 nan 8.360 nan 0.000 0.452 102 Q N 0.445 120.232 119.800 -0.021 0.000 2.124 102 Q HA -0.169 4.160 4.340 -0.020 0.000 0.202 102 Q C 2.174 178.165 176.000 -0.015 0.000 0.977 102 Q CA 1.110 56.903 55.803 -0.016 0.000 0.850 102 Q CB 0.045 28.774 28.738 -0.016 0.000 0.901 102 Q HN 0.349 nan 8.270 nan 0.000 0.429 103 I N -0.099 120.460 120.570 -0.019 0.000 2.233 103 I HA -0.226 3.932 4.170 -0.020 0.000 0.243 103 I C 2.383 178.493 176.117 -0.012 0.000 1.093 103 I CA 0.672 61.962 61.300 -0.017 0.000 1.380 103 I CB -0.240 37.746 38.000 -0.024 0.000 1.067 103 I HN 0.048 nan 8.210 nan 0.000 0.413 104 S N 0.841 116.533 115.700 -0.013 0.000 2.372 104 S HA -0.238 4.220 4.470 -0.020 0.000 0.227 104 S C 2.191 176.788 174.600 -0.004 0.000 1.044 104 S CA 2.094 60.290 58.200 -0.007 0.000 1.050 104 S CB -0.466 62.727 63.200 -0.011 0.000 0.901 104 S HN 0.650 nan 8.310 nan 0.000 0.447 105 S N 0.935 116.631 115.700 -0.006 0.000 2.406 105 S HA -0.076 4.382 4.470 -0.020 0.000 0.228 105 S C 1.896 176.495 174.600 -0.002 0.000 1.020 105 S CA 0.921 59.119 58.200 -0.004 0.000 0.965 105 S CB -0.381 62.816 63.200 -0.005 0.000 0.798 105 S HN 0.560 nan 8.310 nan 0.000 0.488 106 Q N 1.247 121.045 119.800 -0.003 0.000 2.049 106 Q HA -0.105 4.224 4.340 -0.020 0.000 0.198 106 Q C 2.198 178.199 176.000 0.002 0.000 0.971 106 Q CA 1.922 57.724 55.803 -0.001 0.000 0.833 106 Q CB -0.285 28.451 28.738 -0.003 0.000 0.896 106 Q HN 0.847 nan 8.270 nan 0.000 0.434 107 T N -4.758 109.797 114.554 0.002 0.000 3.051 107 T HA 0.269 4.607 4.350 -0.020 0.000 0.255 107 T C 1.364 176.071 174.700 0.011 0.000 1.085 107 T CA 0.824 62.928 62.100 0.007 0.000 1.109 107 T CB 0.600 69.471 68.868 0.005 0.000 0.921 107 T HN 0.515 nan 8.240 nan 0.000 0.488 108 G N 1.767 110.572 108.800 0.008 0.000 2.225 108 G HA2 -0.227 3.721 3.960 -0.020 0.000 0.254 108 G HA3 -0.227 3.721 3.960 -0.020 0.000 0.254 108 G C -0.061 174.847 174.900 0.014 0.000 0.988 108 G CA -0.035 45.072 45.100 0.011 0.000 0.625 108 G HN 0.637 nan 8.290 nan 0.000 0.527 109 N N 0.712 119.421 118.700 0.014 0.000 2.421 109 N HA 0.467 5.195 4.740 -0.020 0.000 0.285 109 N C -0.050 175.470 175.510 0.017 0.000 1.027 109 N CA -0.490 52.572 53.050 0.019 0.000 0.918 109 N CB 1.758 40.259 38.487 0.022 0.000 1.152 109 N HN 0.262 nan 8.380 nan 0.000 0.485 110 K N 1.252 121.666 120.400 0.024 0.000 2.412 110 K HA 0.163 4.471 4.320 -0.020 0.000 0.281 110 K C -1.075 175.547 176.600 0.037 0.000 1.027 110 K CA -0.046 56.260 56.287 0.031 0.000 0.989 110 K CB 0.265 32.794 32.500 0.048 0.000 0.935 110 K HN 0.249 nan 8.250 nan 0.000 0.475 111 V N 5.619 125.549 119.914 0.025 0.000 2.448 111 V HA 0.230 4.338 4.120 -0.020 0.000 0.295 111 V C -0.239 175.877 176.094 0.036 0.000 1.025 111 V CA -0.901 61.417 62.300 0.030 0.000 0.859 111 V CB 1.207 33.028 31.823 -0.003 0.000 0.988 111 V HN 0.759 nan 8.190 nan 0.000 0.431 112 H N 3.042 122.117 119.070 0.008 0.000 2.473 112 H HA 0.697 5.241 4.556 -0.020 0.000 0.327 112 H C -0.212 175.127 175.328 0.018 0.000 1.105 112 H CA -0.151 55.906 56.048 0.015 0.000 1.280 112 H CB 2.041 31.816 29.762 0.023 0.000 1.450 112 H HN 0.787 nan 8.280 nan 0.000 0.492 113 A N 6.285 129.067 122.820 -0.062 0.000 2.288 113 A HA 0.534 4.842 4.320 -0.020 0.000 0.320 113 A C -0.438 177.221 177.584 0.126 0.000 1.217 113 A CA -0.623 51.424 52.037 0.016 0.000 0.840 113 A CB 0.242 19.208 19.000 -0.058 0.000 1.179 113 A HN 0.649 nan 8.150 nan 0.000 0.504 114 I N 1.984 122.639 120.570 0.142 0.000 2.478 114 I HA 0.247 4.405 4.170 -0.020 0.000 0.287 114 I C 0.045 176.224 176.117 0.104 0.000 1.042 114 I CA -0.438 60.952 61.300 0.150 0.000 1.067 114 I CB 1.974 40.088 38.000 0.190 0.000 1.233 114 I HN 0.767 nan 8.210 nan 0.000 0.431 115 Q N 4.787 124.634 119.800 0.078 0.000 2.289 115 Q HA 0.255 4.583 4.340 -0.020 0.000 0.273 115 Q C -1.233 174.812 176.000 0.076 0.000 1.029 115 Q CA 0.264 56.104 55.803 0.062 0.000 0.896 115 Q CB 1.148 29.914 28.738 0.046 0.000 1.182 115 Q HN 0.754 nan 8.270 nan 0.000 0.385 116 C N 4.498 123.845 119.300 0.078 0.000 2.752 116 C HA 0.256 4.704 4.460 -0.020 0.000 0.360 116 C C -1.331 173.709 174.990 0.084 0.000 1.081 116 C CA -0.843 58.233 59.018 0.095 0.000 1.272 116 C CB 1.587 29.415 27.740 0.147 0.000 1.754 116 C HN 0.882 nan 8.230 nan 0.000 0.483 117 D N 3.182 123.632 120.400 0.083 0.000 2.359 117 D HA 0.208 4.836 4.640 -0.020 0.000 0.230 117 D C 1.338 177.711 176.300 0.121 0.000 1.118 117 D CA -0.052 54.000 54.000 0.086 0.000 0.844 117 D CB 1.736 42.581 40.800 0.075 0.000 1.059 117 D HN 0.597 nan 8.370 nan 0.000 0.493 118 V N 3.509 123.502 119.914 0.132 0.000 2.720 118 V HA -0.180 3.928 4.120 -0.020 0.000 0.256 118 V C 2.011 178.267 176.094 0.270 0.000 1.082 118 V CA 1.479 63.891 62.300 0.186 0.000 1.101 118 V CB -0.834 31.078 31.823 0.147 0.000 0.693 118 V HN 0.597 nan 8.190 nan 0.000 0.479 119 R N 1.465 122.096 120.500 0.218 0.000 2.323 119 R HA 0.068 4.397 4.340 -0.020 0.000 0.198 119 R C 0.242 176.750 176.300 0.348 0.000 0.988 119 R CA 0.989 57.263 56.100 0.289 0.000 1.041 119 R CB -0.457 29.943 30.300 0.167 0.000 0.926 119 R HN 0.602 nan 8.270 nan 0.000 0.476 120 D N 0.892 121.423 120.400 0.217 0.000 2.414 120 D HA 0.253 4.881 4.640 -0.020 0.000 0.232 120 D C -1.934 174.348 176.300 -0.030 0.000 1.070 120 D CA -2.710 51.339 54.000 0.080 0.000 0.839 120 D CB 2.090 42.924 40.800 0.057 0.000 1.079 120 D HN -0.186 nan 8.370 nan 0.000 0.521 121 P HA -0.109 nan 4.420 nan 0.000 0.216 121 P C 0.530 177.728 177.300 -0.170 0.000 1.150 121 P CA 0.807 63.658 63.100 -0.415 0.000 0.837 121 P CB 0.315 31.639 31.700 -0.626 0.000 0.786 122 D N -1.355 118.979 120.400 -0.111 0.000 2.097 122 D HA -0.078 4.551 4.640 -0.020 0.000 0.197 122 D C 1.988 178.274 176.300 -0.025 0.000 0.984 122 D CA 1.101 55.066 54.000 -0.060 0.000 0.826 122 D CB -0.628 40.146 40.800 -0.044 0.000 0.973 122 D HN 0.144 nan 8.370 nan 0.000 0.460 123 M N 0.386 119.984 119.600 -0.003 0.000 2.149 123 M HA -0.149 4.319 4.480 -0.020 0.000 0.261 123 M C 2.216 178.540 176.300 0.040 0.000 1.064 123 M CA 0.915 56.231 55.300 0.027 0.000 1.102 123 M CB -0.020 32.609 32.600 0.048 0.000 1.369 123 M HN -0.085 nan 8.290 nan 0.000 0.408 124 V N 0.033 119.975 119.914 0.046 0.000 2.261 124 V HA -0.313 3.795 4.120 -0.020 0.000 0.246 124 V C 2.233 178.336 176.094 0.015 0.000 1.047 124 V CA 2.180 64.521 62.300 0.069 0.000 1.015 124 V CB -0.886 31.008 31.823 0.117 0.000 0.642 124 V HN 0.545 nan 8.190 nan 0.000 0.446 125 Q N 0.464 120.256 119.800 -0.014 0.000 2.096 125 Q HA -0.271 4.058 4.340 -0.020 0.000 0.204 125 Q C 2.001 177.978 176.000 -0.038 0.000 0.982 125 Q CA 2.550 58.334 55.803 -0.032 0.000 0.850 125 Q CB -0.248 28.465 28.738 -0.042 0.000 0.901 125 Q HN 0.803 nan 8.270 nan 0.000 0.422 126 N N -1.179 117.506 118.700 -0.025 0.000 2.244 126 N HA -0.095 4.633 4.740 -0.020 0.000 0.183 126 N C 1.519 177.013 175.510 -0.027 0.000 1.016 126 N CA 1.435 54.470 53.050 -0.024 0.000 0.866 126 N CB 0.027 38.508 38.487 -0.010 0.000 0.980 126 N HN 0.167 nan 8.380 nan 0.000 0.430 127 T N 0.255 114.802 114.554 -0.011 0.000 2.821 127 T HA -0.044 4.295 4.350 -0.020 0.000 0.267 127 T C 2.107 176.740 174.700 -0.112 0.000 1.046 127 T CA 0.639 62.736 62.100 -0.005 0.000 1.139 127 T CB -0.136 68.779 68.868 0.079 0.000 0.871 127 T HN -0.001 nan 8.240 nan 0.000 0.454 128 V N 1.357 121.179 119.914 -0.152 0.000 2.358 128 V HA -0.140 3.968 4.120 -0.020 0.000 0.246 128 V C 2.683 178.660 176.094 -0.196 0.000 1.047 128 V CA 1.611 63.768 62.300 -0.238 0.000 1.035 128 V CB -0.704 31.014 31.823 -0.174 0.000 0.658 128 V HN 0.418 nan 8.190 nan 0.000 0.452 129 S N -0.689 114.932 115.700 -0.132 0.000 2.368 129 S HA -0.255 4.203 4.470 -0.020 0.000 0.225 129 S C 2.018 176.539 174.600 -0.131 0.000 1.030 129 S CA 1.838 59.965 58.200 -0.121 0.000 0.999 129 S CB -0.240 62.912 63.200 -0.080 0.000 0.844 129 S HN 0.727 nan 8.310 nan 0.000 0.459 130 E N 0.675 120.808 120.200 -0.112 0.000 2.072 130 E HA -0.143 4.195 4.350 -0.020 0.000 0.191 130 E C 2.144 178.650 176.600 -0.156 0.000 0.985 130 E CA 0.902 57.234 56.400 -0.113 0.000 0.801 130 E CB -0.172 29.488 29.700 -0.066 0.000 0.750 130 E HN 0.364 nan 8.360 nan 0.000 0.452 131 L N 1.090 122.215 121.223 -0.164 0.000 2.043 131 L HA -0.193 4.135 4.340 -0.020 0.000 0.212 131 L C 2.017 178.763 176.870 -0.207 0.000 1.075 131 L CA 1.767 56.500 54.840 -0.179 0.000 0.752 131 L CB -0.361 41.525 42.059 -0.288 0.000 0.891 131 L HN 0.209 nan 8.230 nan 0.000 0.432 132 I N -0.893 119.523 120.570 -0.257 0.000 2.439 132 I HA -0.221 3.937 4.170 -0.020 0.000 0.251 132 I C 2.519 178.498 176.117 -0.230 0.000 1.139 132 I CA 1.109 62.212 61.300 -0.328 0.000 1.438 132 I CB -0.283 37.434 38.000 -0.471 0.000 1.085 132 I HN 0.279 nan 8.210 nan 0.000 0.427 133 K N 0.622 120.912 120.400 -0.183 0.000 2.007 133 K HA -0.133 4.175 4.320 -0.020 0.000 0.206 133 K C 2.019 178.535 176.600 -0.141 0.000 1.047 133 K CA 1.749 57.952 56.287 -0.141 0.000 0.937 133 K CB -0.010 32.418 32.500 -0.121 0.000 0.718 133 K HN 0.283 nan 8.250 nan 0.000 0.438 134 V N -2.732 117.069 119.914 -0.189 0.000 3.041 134 V HA 0.160 4.269 4.120 -0.020 0.000 0.260 134 V C 1.334 177.339 176.094 -0.148 0.000 1.105 134 V CA 1.482 63.647 62.300 -0.225 0.000 1.125 134 V CB 0.378 31.894 31.823 -0.510 0.000 0.730 134 V HN 0.286 nan 8.190 nan 0.000 0.479 135 A N -0.888 121.859 122.820 -0.123 0.000 1.895 135 A HA 0.719 5.027 4.320 -0.020 0.000 0.198 135 A C 1.288 178.834 177.584 -0.063 0.000 1.709 135 A CA 0.919 52.915 52.037 -0.068 0.000 1.194 135 A CB 0.488 19.464 19.000 -0.041 0.000 1.260 135 A HN 1.902 nan 8.150 nan 0.000 0.441 136 G N -1.117 107.617 108.800 -0.109 0.000 2.462 136 G HA2 0.151 4.099 3.960 -0.020 0.000 0.685 136 G HA3 0.151 4.099 3.960 -0.020 0.000 0.685 136 G C -0.913 173.900 174.900 -0.145 0.000 1.295 136 G CA -0.430 44.602 45.100 -0.114 0.000 0.941 136 G HN 0.724 nan 8.290 nan 0.000 0.554 137 H N 1.806 120.840 119.070 -0.060 0.000 3.034 137 H HA 0.351 4.895 4.556 -0.020 0.000 0.324 137 H C -1.520 173.769 175.328 -0.065 0.000 1.015 137 H CA 0.749 56.755 56.048 -0.070 0.000 1.429 137 H CB 0.613 30.338 29.762 -0.060 0.000 1.429 137 H HN 0.447 nan 8.280 nan 0.000 0.585 138 P HA 0.006 nan 4.420 nan 0.000 0.271 138 P C -0.442 176.840 177.300 -0.031 0.000 1.216 138 P CA -0.207 62.879 63.100 -0.024 0.000 0.776 138 P CB 1.002 32.658 31.700 -0.074 0.000 0.881 139 N N 1.204 119.890 118.700 -0.023 0.000 2.356 139 N HA 0.168 4.896 4.740 -0.020 0.000 0.178 139 N C 0.107 175.574 175.510 -0.072 0.000 1.075 139 N CA 0.413 53.447 53.050 -0.027 0.000 0.889 139 N CB 0.042 38.541 38.487 0.020 0.000 0.999 139 N HN 0.386 nan 8.380 nan 0.000 0.464 140 I N 0.685 121.198 120.570 -0.095 0.000 2.512 140 I HA 0.306 4.464 4.170 -0.020 0.000 0.287 140 I C -1.268 174.733 176.117 -0.193 0.000 1.069 140 I CA -0.843 60.374 61.300 -0.138 0.000 1.056 140 I CB 2.513 40.476 38.000 -0.061 0.000 1.229 140 I HN -0.315 nan 8.210 nan 0.000 0.429 141 V N 7.318 127.014 119.914 -0.364 0.000 2.444 141 V HA 0.505 4.613 4.120 -0.020 0.000 0.294 141 V C -0.226 175.772 176.094 -0.159 0.000 1.022 141 V CA -0.410 61.711 62.300 -0.298 0.000 0.850 141 V CB 1.904 33.285 31.823 -0.737 0.000 0.992 141 V HN 0.470 nan 8.190 nan 0.000 0.426 142 I N 4.676 125.203 120.570 -0.071 0.000 2.382 142 I HA 0.410 4.569 4.170 -0.020 0.000 0.286 142 I C -0.059 176.039 176.117 -0.032 0.000 1.002 142 I CA -0.349 60.918 61.300 -0.055 0.000 1.135 142 I CB 1.442 39.383 38.000 -0.099 0.000 1.288 142 I HN 0.501 nan 8.210 nan 0.000 0.448 143 N N 5.447 124.172 118.700 0.042 0.000 2.521 143 N HA 0.104 4.832 4.740 -0.020 0.000 0.236 143 N C 0.294 175.806 175.510 0.004 0.000 1.067 143 N CA 0.075 53.156 53.050 0.051 0.000 0.939 143 N CB 0.977 39.541 38.487 0.128 0.000 1.201 143 N HN 0.650 nan 8.380 nan 0.000 0.511 144 N N 1.144 119.821 118.700 -0.038 0.000 2.317 144 N HA 0.065 4.793 4.740 -0.020 0.000 0.199 144 N C 0.061 175.542 175.510 -0.048 0.000 1.145 144 N CA -0.246 52.775 53.050 -0.049 0.000 0.882 144 N CB 0.438 38.882 38.487 -0.072 0.000 1.113 144 N HN 0.354 nan 8.380 nan 0.000 0.486 145 A N 0.530 123.322 122.820 -0.047 0.000 2.520 145 A HA 0.583 4.892 4.320 -0.020 0.000 0.245 145 A C 0.165 177.727 177.584 -0.036 0.000 1.072 145 A CA 0.434 52.447 52.037 -0.040 0.000 0.761 145 A CB -0.145 18.838 19.000 -0.028 0.000 1.004 145 A HN 0.494 nan 8.150 nan 0.000 0.499 146 A N 1.476 124.269 122.820 -0.046 0.000 2.581 146 A HA 0.912 5.220 4.320 -0.020 0.000 0.290 146 A C -0.142 177.392 177.584 -0.084 0.000 1.119 146 A CA -0.088 51.913 52.037 -0.060 0.000 0.670 146 A CB 1.042 20.005 19.000 -0.061 0.000 1.280 146 A HN 2.181 nan 8.150 nan 0.000 0.425 147 G N -0.188 108.536 108.800 -0.127 0.000 2.660 147 G HA2 0.589 4.537 3.960 -0.020 0.000 0.294 147 G HA3 0.589 4.537 3.960 -0.020 0.000 0.294 147 G C -1.694 173.022 174.900 -0.306 0.000 1.369 147 G CA -0.499 44.474 45.100 -0.213 0.000 0.912 147 G HN 0.872 nan 8.290 nan 0.000 0.479 148 N N -1.050 117.384 118.700 -0.443 0.000 2.598 148 N HA 0.651 5.379 4.740 -0.020 0.000 0.263 148 N C -1.878 173.252 175.510 -0.633 0.000 1.254 148 N CA -0.732 52.049 53.050 -0.448 0.000 0.863 148 N CB 1.775 40.165 38.487 -0.161 0.000 1.586 148 N HN 0.315 nan 8.380 nan 0.000 0.491 149 F N 1.148 121.071 119.950 -0.044 0.000 2.540 149 F HA 0.583 5.099 4.527 -0.019 0.000 0.317 149 F C 0.129 175.902 175.800 -0.046 0.000 1.104 149 F CA -0.896 57.081 58.000 -0.038 0.000 0.913 149 F CB 1.605 40.582 39.000 -0.038 0.000 1.170 149 F HN 0.185 nan 8.300 nan 0.000 0.450 150 I N 2.579 123.236 120.570 0.145 0.000 2.297 150 I HA 0.432 4.590 4.170 -0.020 0.000 0.291 150 I C -0.083 176.096 176.117 0.104 0.000 1.033 150 I CA 0.165 61.513 61.300 0.080 0.000 1.253 150 I CB 1.051 39.059 38.000 0.014 0.000 1.396 150 I HN 0.562 nan 8.210 nan 0.000 0.476 151 S N 7.225 123.012 115.700 0.145 0.000 2.543 151 S HA 0.535 4.993 4.470 -0.020 0.000 0.274 151 S C -2.873 171.873 174.600 0.244 0.000 1.149 151 S CA -1.215 57.071 58.200 0.143 0.000 0.866 151 S CB 1.757 64.999 63.200 0.069 0.000 1.111 151 S HN 0.128 nan 8.310 nan 0.000 0.457 152 P HA 0.163 nan 4.420 nan 0.000 0.264 152 P C 0.652 177.979 177.300 0.044 0.000 1.193 152 P CA 0.099 63.319 63.100 0.200 0.000 0.763 152 P CB 0.320 32.137 31.700 0.195 0.000 0.810 153 T N 1.662 116.186 114.554 -0.049 0.000 2.759 153 T HA -0.168 4.171 4.350 -0.020 0.000 0.269 153 T C 1.429 176.167 174.700 0.064 0.000 1.042 153 T CA 1.393 63.497 62.100 0.007 0.000 1.140 153 T CB -0.378 68.490 68.868 0.001 0.000 0.864 153 T HN 0.605 nan 8.240 nan 0.000 0.455 154 E N 1.797 122.017 120.200 0.033 0.000 2.409 154 E HA -0.164 4.174 4.350 -0.020 0.000 0.198 154 E C 1.546 178.165 176.600 0.033 0.000 1.024 154 E CA 0.730 57.152 56.400 0.036 0.000 0.861 154 E CB -0.202 29.510 29.700 0.019 0.000 0.788 154 E HN 0.500 nan 8.360 nan 0.000 0.521 155 R N 0.683 121.202 120.500 0.031 0.000 2.334 155 R HA 0.311 4.639 4.340 -0.020 0.000 0.216 155 R C 0.657 176.955 176.300 -0.004 0.000 0.905 155 R CA -0.116 55.991 56.100 0.011 0.000 1.064 155 R CB 0.182 30.486 30.300 0.007 0.000 1.046 155 R HN 0.134 nan 8.270 nan 0.000 0.508 156 L N 2.556 123.796 121.223 0.028 0.000 2.331 156 L HA 0.133 4.461 4.340 -0.020 0.000 0.278 156 L C 0.797 177.706 176.870 0.065 0.000 1.106 156 L CA -0.412 54.448 54.840 0.034 0.000 0.824 156 L CB 1.310 43.439 42.059 0.117 0.000 1.142 156 L HN 0.072 nan 8.230 nan 0.000 0.443 157 S N 2.408 118.126 115.700 0.030 0.000 2.603 157 S HA 0.314 4.772 4.470 -0.020 0.000 0.268 157 S C -1.848 172.818 174.600 0.110 0.000 1.317 157 S CA -1.164 57.064 58.200 0.047 0.000 1.012 157 S CB 1.162 64.369 63.200 0.013 0.000 0.926 157 S HN 0.404 nan 8.310 nan 0.000 0.539 158 P HA -0.137 nan 4.420 nan 0.000 0.216 158 P C 1.307 178.688 177.300 0.135 0.000 1.153 158 P CA 1.443 64.596 63.100 0.089 0.000 0.858 158 P CB -0.129 31.584 31.700 0.022 0.000 0.789 159 N N -0.426 118.335 118.700 0.102 0.000 2.120 159 N HA -0.161 4.567 4.740 -0.020 0.000 0.188 159 N C 1.619 177.228 175.510 0.165 0.000 1.024 159 N CA 1.583 54.701 53.050 0.113 0.000 0.852 159 N CB -0.827 37.704 38.487 0.074 0.000 1.003 159 N HN -0.025 nan 8.380 nan 0.000 0.424 160 A N -0.009 122.899 122.820 0.146 0.000 1.902 160 A HA -0.163 4.145 4.320 -0.020 0.000 0.217 160 A C 2.133 179.934 177.584 0.363 0.000 1.181 160 A CA 1.260 53.405 52.037 0.180 0.000 0.623 160 A CB -1.269 17.686 19.000 -0.076 0.000 0.818 160 A HN 0.654 nan 8.150 nan 0.000 0.443 161 W N 0.890 122.271 121.300 0.135 0.000 2.354 161 W HA -0.127 4.520 4.660 -0.022 0.000 0.315 161 W C 2.121 178.701 176.519 0.102 0.000 1.206 161 W CA 2.006 59.424 57.345 0.121 0.000 1.290 161 W CB -0.543 28.956 29.460 0.064 0.000 1.152 161 W HN 0.350 nan 8.180 nan 0.000 0.489 162 K N -0.399 120.253 120.400 0.421 0.000 2.103 162 K HA -0.174 4.134 4.320 -0.020 0.000 0.207 162 K C 1.963 178.683 176.600 0.200 0.000 1.048 162 K CA 2.103 58.554 56.287 0.273 0.000 0.930 162 K CB -0.259 32.345 32.500 0.172 0.000 0.716 162 K HN 0.004 nan 8.250 nan 0.000 0.444 163 T N 1.862 116.536 114.554 0.200 0.000 2.684 163 T HA -0.155 4.183 4.350 -0.020 0.000 0.267 163 T C 1.775 176.526 174.700 0.085 0.000 1.036 163 T CA 1.355 63.547 62.100 0.155 0.000 1.148 163 T CB -0.070 68.930 68.868 0.220 0.000 0.863 163 T HN 0.111 nan 8.240 nan 0.000 0.436 164 I N 1.566 122.173 120.570 0.061 0.000 2.202 164 I HA -0.113 4.046 4.170 -0.020 0.000 0.242 164 I C 2.664 178.773 176.117 -0.014 0.000 1.091 164 I CA 1.457 62.722 61.300 -0.058 0.000 1.368 164 I CB -1.972 35.933 38.000 -0.159 0.000 1.058 164 I HN 0.266 nan 8.210 nan 0.000 0.410 165 T N 0.992 115.583 114.554 0.062 0.000 2.684 165 T HA -0.184 4.154 4.350 -0.020 0.000 0.267 165 T C 1.550 176.266 174.700 0.026 0.000 1.036 165 T CA 1.696 63.843 62.100 0.079 0.000 1.148 165 T CB -0.270 68.711 68.868 0.188 0.000 0.863 165 T HN 0.275 nan 8.240 nan 0.000 0.436 166 D N 0.848 121.276 120.400 0.046 0.000 2.097 166 D HA -0.018 4.611 4.640 -0.020 0.000 0.195 166 D C 2.101 178.399 176.300 -0.003 0.000 0.989 166 D CA 0.865 54.881 54.000 0.027 0.000 0.827 166 D CB -0.361 40.487 40.800 0.080 0.000 0.966 166 D HN 0.376 nan 8.370 nan 0.000 0.456 167 I N 0.181 120.754 120.570 0.005 0.000 2.163 167 I HA -0.201 3.958 4.170 -0.020 0.000 0.240 167 I C 2.418 178.518 176.117 -0.028 0.000 1.081 167 I CA 0.634 61.931 61.300 -0.004 0.000 1.353 167 I CB -0.160 37.828 38.000 -0.019 0.000 1.054 167 I HN -0.118 nan 8.210 nan 0.000 0.407 168 V N 0.311 120.200 119.914 -0.042 0.000 2.256 168 V HA -0.194 3.914 4.120 -0.020 0.000 0.240 168 V C 2.152 178.212 176.094 -0.056 0.000 1.036 168 V CA 1.505 63.778 62.300 -0.046 0.000 1.008 168 V CB -0.500 31.293 31.823 -0.051 0.000 0.648 168 V HN 0.297 nan 8.190 nan 0.000 0.453 169 L N 0.544 121.727 121.223 -0.066 0.000 2.034 169 L HA 0.028 4.356 4.340 -0.020 0.000 0.203 169 L C 2.193 178.951 176.870 -0.186 0.000 1.074 169 L CA 1.854 56.639 54.840 -0.092 0.000 0.748 169 L CB -1.123 40.900 42.059 -0.061 0.000 0.905 169 L HN 0.248 nan 8.230 nan 0.000 0.439 170 N N 0.278 118.823 118.700 -0.258 0.000 2.120 170 N HA -0.123 4.605 4.740 -0.020 0.000 0.188 170 N C 1.757 176.803 175.510 -0.773 0.000 1.024 170 N CA 1.422 54.107 53.050 -0.609 0.000 0.852 170 N CB -0.781 37.381 38.487 -0.543 0.000 1.003 170 N HN 0.553 nan 8.380 nan 0.000 0.424 171 G N 0.328 108.945 108.800 -0.304 0.000 2.446 171 G HA2 -0.243 3.706 3.960 -0.020 0.000 0.217 171 G HA3 -0.243 3.706 3.960 -0.020 0.000 0.217 171 G C 1.640 176.534 174.900 -0.008 0.000 1.168 171 G CA 1.461 46.519 45.100 -0.070 0.000 0.771 171 G HN 0.260 nan 8.290 nan 0.000 0.551 172 T N 1.488 116.024 114.554 -0.030 0.000 2.746 172 T HA 0.020 4.358 4.350 -0.020 0.000 0.267 172 T C 2.804 177.533 174.700 0.048 0.000 1.039 172 T CA 1.557 63.682 62.100 0.041 0.000 1.142 172 T CB -0.363 68.519 68.868 0.023 0.000 0.866 172 T HN 0.384 nan 8.240 nan 0.000 0.444 173 A N 0.847 123.617 122.820 -0.082 0.000 1.877 173 A HA -0.021 4.288 4.320 -0.020 0.000 0.216 173 A C 2.056 179.707 177.584 0.113 0.000 1.186 173 A CA 1.381 53.379 52.037 -0.066 0.000 0.620 173 A CB -1.077 17.797 19.000 -0.211 0.000 0.822 173 A HN 0.588 nan 8.150 nan 0.000 0.443 174 F N -0.407 119.598 119.950 0.093 0.000 2.134 174 F HA -0.176 4.339 4.527 -0.020 0.000 0.299 174 F C 2.453 178.331 175.800 0.130 0.000 1.097 174 F CA 0.849 58.907 58.000 0.098 0.000 1.264 174 F CB -0.282 38.767 39.000 0.082 0.000 1.001 174 F HN 0.046 nan 8.300 nan 0.000 0.479 175 V N -0.198 119.923 119.914 0.346 0.000 2.295 175 V HA -0.281 3.827 4.120 -0.020 0.000 0.246 175 V C 2.224 178.524 176.094 0.343 0.000 1.049 175 V CA 2.387 64.876 62.300 0.315 0.000 1.024 175 V CB -0.923 31.109 31.823 0.348 0.000 0.648 175 V HN 0.376 nan 8.190 nan 0.000 0.447 176 T N 0.101 114.875 114.554 0.367 0.000 2.746 176 T HA -0.121 4.217 4.350 -0.020 0.000 0.267 176 T C 1.929 176.884 174.700 0.424 0.000 1.039 176 T CA 1.303 63.671 62.100 0.446 0.000 1.142 176 T CB -0.253 68.796 68.868 0.301 0.000 0.866 176 T HN 0.226 nan 8.240 nan 0.000 0.444 177 L N 0.680 122.106 121.223 0.337 0.000 2.046 177 L HA -0.114 4.215 4.340 -0.020 0.000 0.208 177 L C 2.730 179.757 176.870 0.260 0.000 1.077 177 L CA 1.714 56.759 54.840 0.342 0.000 0.747 177 L CB -0.330 41.897 42.059 0.280 0.000 0.896 177 L HN 0.241 nan 8.230 nan 0.000 0.432 178 E N 0.518 120.845 120.200 0.212 0.000 2.046 178 E HA -0.168 4.170 4.350 -0.020 0.000 0.190 178 E C 2.067 178.723 176.600 0.095 0.000 0.982 178 E CA 1.342 57.813 56.400 0.118 0.000 0.800 178 E CB -0.223 29.527 29.700 0.083 0.000 0.756 178 E HN 0.455 nan 8.360 nan 0.000 0.449 179 I N 0.022 120.679 120.570 0.145 0.000 2.226 179 I HA -0.177 3.981 4.170 -0.020 0.000 0.245 179 I C 2.327 178.547 176.117 0.171 0.000 1.100 179 I CA 1.163 62.544 61.300 0.135 0.000 1.374 179 I CB -0.655 37.450 38.000 0.175 0.000 1.057 179 I HN 0.242 nan 8.210 nan 0.000 0.413 180 G N 0.897 109.848 108.800 0.251 0.000 2.459 180 G HA2 -0.277 3.671 3.960 -0.020 0.000 0.217 180 G HA3 -0.277 3.671 3.960 -0.020 0.000 0.217 180 G C 1.730 176.452 174.900 -0.297 0.000 1.183 180 G CA 0.765 45.854 45.100 -0.018 0.000 0.776 180 G HN 0.291 nan 8.290 nan 0.000 0.552 181 K N -0.354 119.951 120.400 -0.158 0.000 2.074 181 K HA -0.124 4.184 4.320 -0.020 0.000 0.209 181 K C 2.796 179.301 176.600 -0.159 0.000 1.048 181 K CA 1.406 57.586 56.287 -0.178 0.000 0.926 181 K CB -0.076 32.392 32.500 -0.054 0.000 0.713 181 K HN 0.214 nan 8.250 nan 0.000 0.444 182 Q N 0.392 120.150 119.800 -0.069 0.000 2.119 182 Q HA -0.069 4.259 4.340 -0.020 0.000 0.201 182 Q C 2.205 178.172 176.000 -0.055 0.000 0.972 182 Q CA 1.105 56.902 55.803 -0.009 0.000 0.847 182 Q CB -0.074 28.706 28.738 0.070 0.000 0.903 182 Q HN 0.373 nan 8.270 nan 0.000 0.433 183 L N -0.129 121.042 121.223 -0.086 0.000 2.141 183 L HA -0.129 4.199 4.340 -0.020 0.000 0.209 183 L C 2.296 179.015 176.870 -0.253 0.000 1.094 183 L CA 0.606 55.357 54.840 -0.148 0.000 0.763 183 L CB -0.326 41.701 42.059 -0.053 0.000 0.908 183 L HN 0.145 nan 8.230 nan 0.000 0.437 184 I N -0.220 120.122 120.570 -0.380 0.000 2.252 184 I HA -0.291 3.868 4.170 -0.020 0.000 0.245 184 I C 2.711 178.642 176.117 -0.310 0.000 1.102 184 I CA 1.284 62.272 61.300 -0.520 0.000 1.385 184 I CB -0.256 37.211 38.000 -0.888 0.000 1.064 184 I HN 0.184 nan 8.210 nan 0.000 0.414 185 K N 1.188 121.443 120.400 -0.241 0.000 2.097 185 K HA -0.141 4.167 4.320 -0.020 0.000 0.206 185 K C 1.880 178.390 176.600 -0.150 0.000 1.049 185 K CA 1.581 57.774 56.287 -0.157 0.000 0.933 185 K CB -0.049 32.387 32.500 -0.107 0.000 0.717 185 K HN 0.327 nan 8.250 nan 0.000 0.442 186 A N 0.563 123.253 122.820 -0.217 0.000 2.251 186 A HA 0.016 4.324 4.320 -0.020 0.000 0.209 186 A C 0.117 177.569 177.584 -0.220 0.000 1.187 186 A CA 0.156 52.023 52.037 -0.283 0.000 0.823 186 A CB -0.096 18.503 19.000 -0.668 0.000 0.846 186 A HN 0.511 nan 8.150 nan 0.000 0.486 187 Q N -0.803 118.896 119.800 -0.169 0.000 2.439 187 Q HA -0.191 4.137 4.340 -0.020 0.000 0.325 187 Q C -0.680 175.262 176.000 -0.097 0.000 1.372 187 Q CA 1.128 56.870 55.803 -0.101 0.000 0.909 187 Q CB -1.247 27.455 28.738 -0.060 0.000 1.167 187 Q HN 0.696 nan 8.270 nan 0.000 0.418 188 K N -0.723 119.599 120.400 -0.130 0.000 2.385 188 K HA 0.728 5.036 4.320 -0.020 0.000 0.248 188 K C 0.182 176.759 176.600 -0.038 0.000 0.955 188 K CA -0.269 55.959 56.287 -0.098 0.000 0.816 188 K CB 1.935 34.333 32.500 -0.169 0.000 1.250 188 K HN 0.156 nan 8.250 nan 0.000 0.434 189 G N 0.085 108.887 108.800 0.003 0.000 2.552 189 G HA2 0.827 4.775 3.960 -0.020 0.000 0.324 189 G HA3 0.827 4.775 3.960 -0.020 0.000 0.324 189 G C -1.387 173.540 174.900 0.044 0.000 1.217 189 G CA -0.605 44.527 45.100 0.052 0.000 0.989 189 G HN 0.629 nan 8.290 nan 0.000 0.490 190 A N -1.369 121.496 122.820 0.076 0.000 2.608 190 A HA 0.824 5.133 4.320 -0.020 0.000 0.292 190 A C -0.634 176.951 177.584 0.002 0.000 1.066 190 A CA -0.011 52.022 52.037 -0.007 0.000 0.676 190 A CB 0.992 19.914 19.000 -0.130 0.000 1.277 190 A HN 2.108 nan 8.150 nan 0.000 0.413 191 A N 0.598 123.365 122.820 -0.088 0.000 2.274 191 A HA 0.743 5.051 4.320 -0.020 0.000 0.309 191 A C -1.030 176.427 177.584 -0.213 0.000 1.226 191 A CA -0.172 51.819 52.037 -0.077 0.000 0.853 191 A CB -0.238 18.737 19.000 -0.041 0.000 1.146 191 A HN 0.743 nan 8.150 nan 0.000 0.518 192 F N 1.493 121.239 119.950 -0.339 0.000 2.422 192 F HA 0.643 5.161 4.527 -0.015 0.000 0.333 192 F C -0.086 175.629 175.800 -0.141 0.000 1.095 192 F CA -0.699 57.114 58.000 -0.313 0.000 1.038 192 F CB 2.067 40.629 39.000 -0.729 0.000 1.156 192 F HN 0.440 nan 8.300 nan 0.000 0.483 193 L N 2.189 123.474 121.223 0.103 0.000 2.476 193 L HA 0.573 4.901 4.340 -0.020 0.000 0.269 193 L C -1.027 175.899 176.870 0.093 0.000 0.965 193 L CA -0.048 54.838 54.840 0.077 0.000 0.845 193 L CB 1.827 43.889 42.059 0.004 0.000 1.259 193 L HN 0.445 nan 8.230 nan 0.000 0.403 194 S N 5.601 121.362 115.700 0.102 0.000 2.489 194 S HA 0.675 5.134 4.470 -0.020 0.000 0.291 194 S C -0.428 174.185 174.600 0.022 0.000 1.151 194 S CA -0.553 57.689 58.200 0.069 0.000 1.082 194 S CB 1.206 64.455 63.200 0.082 0.000 1.019 194 S HN 0.444 nan 8.310 nan 0.000 0.492 195 I N 4.072 124.641 120.570 -0.002 0.000 2.304 195 I HA 0.260 4.418 4.170 -0.020 0.000 0.291 195 I C 1.274 177.367 176.117 -0.041 0.000 1.018 195 I CA -0.199 61.088 61.300 -0.022 0.000 1.260 195 I CB 0.110 38.091 38.000 -0.030 0.000 1.390 195 I HN 0.766 nan 8.210 nan 0.000 0.475 196 T N 2.205 116.725 114.554 -0.057 0.000 2.235 196 T HA 0.500 4.839 4.350 -0.020 0.000 0.194 196 T C 0.401 174.996 174.700 -0.176 0.000 0.754 196 T CA -0.240 61.794 62.100 -0.110 0.000 1.547 196 T CB 1.427 70.232 68.868 -0.104 0.000 3.195 196 T HN 0.548 nan 8.240 nan 0.000 0.408 197 T N -0.830 113.569 114.554 -0.259 0.000 2.830 197 T HA 0.409 4.747 4.350 -0.020 0.000 0.322 197 T C 0.812 175.330 174.700 -0.303 0.000 1.501 197 T CA -0.252 61.615 62.100 -0.389 0.000 1.036 197 T CB 1.077 69.388 68.868 -0.929 0.000 1.379 197 T HN 0.722 nan 8.240 nan 0.000 0.493 198 I N 1.277 121.730 120.570 -0.195 0.000 2.493 198 I HA 0.051 4.210 4.170 -0.020 0.000 0.254 198 I C 1.769 177.863 176.117 -0.038 0.000 1.160 198 I CA 1.174 62.428 61.300 -0.075 0.000 1.445 198 I CB -0.644 37.351 38.000 -0.008 0.000 1.086 198 I HN 0.741 nan 8.210 nan 0.000 0.433 199 Y N 1.020 121.318 120.300 -0.003 0.000 2.529 199 Y HA 0.542 5.080 4.550 -0.019 0.000 0.290 199 Y C 2.314 178.208 175.900 -0.009 0.000 1.177 199 Y CA -0.184 57.912 58.100 -0.006 0.000 1.305 199 Y CB -1.042 37.413 38.460 -0.007 0.000 1.047 199 Y HN 0.084 nan 8.280 nan 0.000 0.522 200 A N 1.065 123.808 122.820 -0.128 0.000 1.933 200 A HA -0.207 4.101 4.320 -0.020 0.000 0.218 200 A C 2.227 179.816 177.584 0.007 0.000 1.175 200 A CA 1.777 53.782 52.037 -0.053 0.000 0.628 200 A CB -0.619 18.307 19.000 -0.122 0.000 0.814 200 A HN 0.590 nan 8.150 nan 0.000 0.444 201 E N -0.635 119.566 120.200 0.002 0.000 2.170 201 E HA -0.107 4.232 4.350 -0.020 0.000 0.191 201 E C 1.926 178.545 176.600 0.033 0.000 0.981 201 E CA 1.536 57.943 56.400 0.013 0.000 0.830 201 E CB 0.023 29.726 29.700 0.005 0.000 0.775 201 E HN 0.704 nan 8.360 nan 0.000 0.470 202 T N -2.928 111.660 114.554 0.057 0.000 3.037 202 T HA 0.374 4.712 4.350 -0.020 0.000 0.252 202 T C 0.996 175.734 174.700 0.065 0.000 1.073 202 T CA 0.216 62.351 62.100 0.058 0.000 1.091 202 T CB 0.383 69.290 68.868 0.065 0.000 0.935 202 T HN 0.332 nan 8.240 nan 0.000 0.488 203 G N 0.421 109.280 108.800 0.098 0.000 2.814 203 G HA2 0.157 4.105 3.960 -0.020 0.000 0.677 203 G HA3 0.157 4.105 3.960 -0.020 0.000 0.677 203 G C -0.460 174.486 174.900 0.075 0.000 1.429 203 G CA -0.285 44.870 45.100 0.091 0.000 0.868 203 G HN 1.222 nan 8.290 nan 0.000 0.553 204 S N -0.896 114.797 115.700 -0.012 0.000 2.560 204 S HA 0.709 5.167 4.470 -0.020 0.000 0.283 204 S C 0.478 174.988 174.600 -0.150 0.000 1.141 204 S CA 0.754 58.901 58.200 -0.089 0.000 0.902 204 S CB 0.895 63.974 63.200 -0.202 0.000 1.104 204 S HN 2.374 nan 8.310 nan 0.000 0.454 205 G N 1.755 110.473 108.800 -0.137 0.000 2.614 205 G HA2 0.431 4.379 3.960 -0.020 0.000 0.239 205 G HA3 0.431 4.379 3.960 -0.020 0.000 0.239 205 G C 0.195 174.966 174.900 -0.215 0.000 1.240 205 G CA 0.357 45.262 45.100 -0.325 0.000 0.842 205 G HN 1.217 nan 8.290 nan 0.000 0.584 206 F N -1.946 117.929 119.950 -0.126 0.000 2.705 206 F HA -0.280 4.235 4.527 -0.019 0.000 0.413 206 F C 1.468 177.160 175.800 -0.181 0.000 0.588 206 F CA 1.319 59.241 58.000 -0.130 0.000 1.187 206 F CB -1.603 37.330 39.000 -0.113 0.000 1.737 206 F HN 0.725 nan 8.300 nan 0.000 0.285 207 V N -3.587 116.227 119.914 -0.166 0.000 2.841 207 V HA 0.416 4.524 4.120 -0.020 0.000 0.363 207 V C 0.748 176.671 176.094 -0.286 0.000 1.330 207 V CA -0.057 62.082 62.300 -0.269 0.000 1.207 207 V CB -0.106 31.383 31.823 -0.557 0.000 1.318 207 V HN 0.066 nan 8.190 nan 0.000 0.603 208 V N 0.662 120.391 119.914 -0.308 0.000 2.307 208 V HA -0.040 4.068 4.120 -0.020 0.000 0.245 208 V C 0.245 176.020 176.094 -0.532 0.000 1.045 208 V CA 2.594 64.682 62.300 -0.353 0.000 1.024 208 V CB -1.315 30.329 31.823 -0.299 0.000 0.651 208 V HN 0.535 nan 8.190 nan 0.000 0.449 209 P HA -0.158 nan 4.420 nan 0.000 0.216 209 P C 2.131 179.220 177.300 -0.351 0.000 1.150 209 P CA 2.087 64.587 63.100 -0.999 0.000 0.837 209 P CB -0.077 30.995 31.700 -1.046 0.000 0.786 210 S N -0.741 114.828 115.700 -0.219 0.000 2.348 210 S HA -0.169 4.289 4.470 -0.020 0.000 0.221 210 S C 2.024 176.691 174.600 0.112 0.000 1.033 210 S CA 1.477 59.664 58.200 -0.021 0.000 1.010 210 S CB -1.187 62.062 63.200 0.082 0.000 0.891 210 S HN 0.066 nan 8.310 nan 0.000 0.442 211 A N 0.979 123.923 122.820 0.205 0.000 1.903 211 A HA -0.119 4.190 4.320 -0.020 0.000 0.219 211 A C 2.446 180.096 177.584 0.109 0.000 1.191 211 A CA 2.536 54.736 52.037 0.271 0.000 0.638 211 A CB -1.391 17.727 19.000 0.196 0.000 0.823 211 A HN 0.614 nan 8.150 nan 0.000 0.451 212 S N -0.206 115.532 115.700 0.064 0.000 2.348 212 S HA -0.031 4.427 4.470 -0.020 0.000 0.221 212 S C 2.344 176.982 174.600 0.064 0.000 1.033 212 S CA 1.314 59.569 58.200 0.092 0.000 1.010 212 S CB -0.600 62.716 63.200 0.193 0.000 0.891 212 S HN 0.849 nan 8.310 nan 0.000 0.442 213 A N 2.049 124.893 122.820 0.040 0.000 1.902 213 A HA -0.100 4.208 4.320 -0.020 0.000 0.217 213 A C 2.084 179.662 177.584 -0.010 0.000 1.181 213 A CA 1.212 53.258 52.037 0.015 0.000 0.623 213 A CB -0.353 18.643 19.000 -0.006 0.000 0.818 213 A HN 0.251 nan 8.150 nan 0.000 0.443 214 K N -0.081 120.309 120.400 -0.016 0.000 2.097 214 K HA -0.047 4.261 4.320 -0.020 0.000 0.206 214 K C 2.274 178.849 176.600 -0.041 0.000 1.049 214 K CA 1.238 57.495 56.287 -0.049 0.000 0.933 214 K CB -0.712 31.725 32.500 -0.105 0.000 0.717 214 K HN 0.448 nan 8.250 nan 0.000 0.442 215 A N 1.202 124.013 122.820 -0.015 0.000 1.908 215 A HA -0.111 4.197 4.320 -0.020 0.000 0.218 215 A C 2.483 180.055 177.584 -0.020 0.000 1.181 215 A CA 2.144 54.174 52.037 -0.010 0.000 0.627 215 A CB -1.092 17.917 19.000 0.016 0.000 0.818 215 A HN 0.398 nan 8.150 nan 0.000 0.445 216 G N -0.760 108.031 108.800 -0.016 0.000 2.408 216 G HA2 -0.078 3.871 3.960 -0.020 0.000 0.217 216 G HA3 -0.078 3.871 3.960 -0.020 0.000 0.217 216 G C 1.499 176.368 174.900 -0.052 0.000 1.150 216 G CA 1.125 46.207 45.100 -0.031 0.000 0.776 216 G HN 0.313 nan 8.290 nan 0.000 0.542 217 V N 0.844 120.731 119.914 -0.045 0.000 2.343 217 V HA -0.194 3.914 4.120 -0.020 0.000 0.247 217 V C 2.730 178.798 176.094 -0.044 0.000 1.051 217 V CA 2.203 64.477 62.300 -0.044 0.000 1.036 217 V CB -0.460 31.345 31.823 -0.030 0.000 0.654 217 V HN 0.482 nan 8.190 nan 0.000 0.451 218 E N 0.360 120.535 120.200 -0.042 0.000 2.058 218 E HA -0.250 4.088 4.350 -0.020 0.000 0.194 218 E C 2.356 178.918 176.600 -0.063 0.000 0.997 218 E CA 1.451 57.827 56.400 -0.041 0.000 0.801 218 E CB -0.377 29.301 29.700 -0.036 0.000 0.746 218 E HN 0.602 nan 8.360 nan 0.000 0.450 219 A N 1.656 124.433 122.820 -0.071 0.000 1.908 219 A HA -0.216 4.092 4.320 -0.020 0.000 0.218 219 A C 2.155 179.652 177.584 -0.145 0.000 1.181 219 A CA 1.595 53.576 52.037 -0.093 0.000 0.627 219 A CB -0.562 18.391 19.000 -0.078 0.000 0.818 219 A HN 0.250 nan 8.150 nan 0.000 0.445 220 M N -0.436 119.071 119.600 -0.154 0.000 2.117 220 M HA -0.157 4.312 4.480 -0.020 0.000 0.262 220 M C 2.224 178.322 176.300 -0.337 0.000 1.065 220 M CA 2.124 57.281 55.300 -0.237 0.000 1.114 220 M CB -0.196 32.290 32.600 -0.190 0.000 1.361 220 M HN 0.406 nan 8.290 nan 0.000 0.408 221 S N 0.700 116.273 115.700 -0.211 0.000 2.356 221 S HA -0.148 4.310 4.470 -0.020 0.000 0.223 221 S C 1.711 176.169 174.600 -0.236 0.000 1.032 221 S CA 1.487 59.579 58.200 -0.179 0.000 1.005 221 S CB -0.233 62.987 63.200 0.034 0.000 0.867 221 S HN 0.489 nan 8.310 nan 0.000 0.449 222 K N 0.958 121.258 120.400 -0.166 0.000 2.147 222 K HA 0.006 4.314 4.320 -0.020 0.000 0.205 222 K C 2.399 178.868 176.600 -0.219 0.000 1.049 222 K CA 1.333 57.531 56.287 -0.148 0.000 0.936 222 K CB -0.197 32.240 32.500 -0.105 0.000 0.722 222 K HN 0.180 nan 8.250 nan 0.000 0.446 223 S N 1.350 116.877 115.700 -0.288 0.000 2.355 223 S HA -0.032 4.426 4.470 -0.020 0.000 0.222 223 S C 1.898 176.217 174.600 -0.469 0.000 1.031 223 S CA 0.962 58.967 58.200 -0.325 0.000 0.993 223 S CB -0.107 62.901 63.200 -0.321 0.000 0.859 223 S HN 0.190 nan 8.310 nan 0.000 0.453 224 L N 1.071 121.844 121.223 -0.749 0.000 2.240 224 L HA 0.069 4.397 4.340 -0.020 0.000 0.211 224 L C 2.710 179.171 176.870 -0.682 0.000 1.106 224 L CA 0.671 54.849 54.840 -1.103 0.000 0.793 224 L CB -0.675 40.202 42.059 -1.971 0.000 0.927 224 L HN 0.289 nan 8.230 nan 0.000 0.446 225 A N 0.634 123.192 122.820 -0.437 0.000 1.917 225 A HA -0.234 4.074 4.320 -0.020 0.000 0.219 225 A C 2.528 180.089 177.584 -0.038 0.000 1.182 225 A CA 2.066 54.093 52.037 -0.016 0.000 0.633 225 A CB -0.571 18.429 19.000 0.000 0.000 0.819 225 A HN 0.404 nan 8.150 nan 0.000 0.448 226 A N -1.055 121.689 122.820 -0.126 0.000 1.874 226 A HA -0.077 4.232 4.320 -0.020 0.000 0.214 226 A C 2.060 179.603 177.584 -0.069 0.000 1.189 226 A CA 1.535 53.516 52.037 -0.093 0.000 0.615 226 A CB -0.427 18.505 19.000 -0.113 0.000 0.830 226 A HN 0.597 nan 8.150 nan 0.000 0.443 227 E N -1.830 118.290 120.200 -0.134 0.000 2.112 227 E HA -0.143 4.195 4.350 -0.020 0.000 0.190 227 E C 0.553 177.273 176.600 0.200 0.000 0.979 227 E CA 0.720 57.081 56.400 -0.066 0.000 0.814 227 E CB -0.005 29.540 29.700 -0.260 0.000 0.762 227 E HN 0.763 nan 8.360 nan 0.000 0.460 228 W N -0.003 121.296 121.300 -0.001 0.000 2.926 228 W HA 0.368 5.018 4.660 -0.016 0.000 0.419 228 W C 1.409 177.991 176.519 0.105 0.000 0.993 228 W CA -0.281 57.144 57.345 0.133 0.000 2.025 228 W CB -0.082 29.549 29.460 0.285 0.000 1.152 228 W HN 0.071 nan 8.180 nan 0.000 0.659 229 G N 1.444 110.365 108.800 0.203 0.000 2.422 229 G HA2 -0.283 3.666 3.960 -0.020 0.000 0.218 229 G HA3 -0.283 3.666 3.960 -0.020 0.000 0.218 229 G C 1.691 176.620 174.900 0.048 0.000 1.146 229 G CA 1.163 46.335 45.100 0.119 0.000 0.769 229 G HN 0.308 nan 8.290 nan 0.000 0.547 230 K N -0.238 120.115 120.400 -0.078 0.000 2.360 230 K HA -0.072 4.236 4.320 -0.020 0.000 0.201 230 K C 1.347 177.835 176.600 -0.187 0.000 1.046 230 K CA 0.945 57.116 56.287 -0.193 0.000 0.945 230 K CB -0.391 31.899 32.500 -0.349 0.000 0.750 230 K HN 0.517 nan 8.250 nan 0.000 0.464 231 Y N 0.501 120.830 120.300 0.049 0.000 2.457 231 Y HA 0.196 4.736 4.550 -0.016 0.000 0.263 231 Y C 1.214 177.126 175.900 0.020 0.000 1.164 231 Y CA -0.127 57.963 58.100 -0.016 0.000 1.274 231 Y CB 0.916 39.292 38.460 -0.140 0.000 1.097 231 Y HN 0.350 nan 8.280 nan 0.000 0.523 232 G N 1.038 109.948 108.800 0.183 0.000 2.137 232 G HA2 -0.297 3.651 3.960 -0.020 0.000 0.237 232 G HA3 -0.297 3.651 3.960 -0.020 0.000 0.237 232 G C -0.134 174.871 174.900 0.174 0.000 1.002 232 G CA -0.128 45.057 45.100 0.143 0.000 0.702 232 G HN 0.270 nan 8.290 nan 0.000 0.515 233 M N 0.387 120.146 119.600 0.264 0.000 2.268 233 M HA 0.504 4.972 4.480 -0.020 0.000 0.344 233 M C 0.554 177.033 176.300 0.298 0.000 1.106 233 M CA -0.711 54.772 55.300 0.306 0.000 1.010 233 M CB 1.567 34.449 32.600 0.470 0.000 1.649 233 M HN 0.420 nan 8.290 nan 0.000 0.443 234 R N 1.872 122.454 120.500 0.137 0.000 2.740 234 R HA 0.810 5.138 4.340 -0.020 0.000 0.282 234 R C -1.893 174.394 176.300 -0.021 0.000 0.969 234 R CA -0.650 55.542 56.100 0.154 0.000 0.918 234 R CB 1.576 31.931 30.300 0.092 0.000 1.175 234 R HN 0.412 nan 8.270 nan 0.000 0.464 235 F N 1.019 121.020 119.950 0.084 0.000 2.539 235 F HA 0.499 5.017 4.527 -0.014 0.000 0.318 235 F C -0.319 175.498 175.800 0.029 0.000 1.135 235 F CA -0.688 57.359 58.000 0.078 0.000 0.915 235 F CB 2.222 41.209 39.000 -0.022 0.000 1.176 235 F HN 0.503 nan 8.300 nan 0.000 0.440 236 N N 1.276 120.081 118.700 0.175 0.000 2.509 236 N HA 0.750 5.478 4.740 -0.020 0.000 0.280 236 N C -1.691 173.868 175.510 0.083 0.000 1.306 236 N CA -0.604 52.502 53.050 0.093 0.000 0.782 236 N CB 2.842 41.348 38.487 0.032 0.000 1.493 236 N HN 0.221 nan 8.380 nan 0.000 0.498 237 V N 1.235 121.179 119.914 0.049 0.000 2.709 237 V HA 0.532 4.641 4.120 -0.020 0.000 0.308 237 V C -0.376 175.732 176.094 0.024 0.000 1.062 237 V CA -0.669 61.652 62.300 0.035 0.000 0.901 237 V CB 2.163 34.000 31.823 0.024 0.000 1.003 237 V HN 0.503 nan 8.190 nan 0.000 0.425 238 I N 3.476 124.055 120.570 0.015 0.000 2.404 238 I HA 0.433 4.592 4.170 -0.020 0.000 0.293 238 I C -0.166 175.962 176.117 0.019 0.000 0.992 238 I CA -0.387 60.926 61.300 0.023 0.000 1.149 238 I CB 1.777 39.775 38.000 -0.003 0.000 1.315 238 I HN 0.597 nan 8.210 nan 0.000 0.446 239 Q N 7.641 127.463 119.800 0.037 0.000 2.466 239 Q HA 0.348 4.676 4.340 -0.020 0.000 0.242 239 Q C -2.465 173.570 176.000 0.059 0.000 1.046 239 Q CA -1.867 53.941 55.803 0.008 0.000 0.841 239 Q CB 1.184 29.913 28.738 -0.014 0.000 1.193 239 Q HN 0.280 nan 8.270 nan 0.000 0.508 240 P HA 0.109 nan 4.420 nan 0.000 0.279 240 P C 0.079 177.398 177.300 0.032 0.000 1.239 240 P CA -0.083 63.096 63.100 0.132 0.000 0.789 240 P CB 1.132 32.925 31.700 0.154 0.000 0.933 241 G N 2.833 111.631 108.800 -0.003 0.000 2.504 241 G HA2 0.393 4.341 3.960 -0.020 0.000 0.257 241 G HA3 0.393 4.341 3.960 -0.020 0.000 0.257 241 G C -2.312 172.583 174.900 -0.008 0.000 1.451 241 G CA -1.248 43.837 45.100 -0.026 0.000 1.059 241 G HN 0.371 nan 8.290 nan 0.000 0.550 242 P HA 0.299 nan 4.420 nan 0.000 0.276 242 P C -0.935 176.363 177.300 -0.003 0.000 1.243 242 P CA 0.114 63.214 63.100 -0.001 0.000 0.768 242 P CB 1.057 32.752 31.700 -0.008 0.000 0.856 243 I N 2.987 123.574 120.570 0.029 0.000 2.404 243 I HA 0.243 4.401 4.170 -0.020 0.000 0.293 243 I C 1.054 177.194 176.117 0.039 0.000 0.992 243 I CA -0.782 60.548 61.300 0.051 0.000 1.149 243 I CB 1.635 39.699 38.000 0.106 0.000 1.315 243 I HN 0.176 nan 8.210 nan 0.000 0.446 244 K N 5.779 126.202 120.400 0.038 0.000 2.163 244 K HA 0.084 4.392 4.320 -0.020 0.000 0.267 244 K C -0.070 176.551 176.600 0.034 0.000 1.098 244 K CA 0.085 56.392 56.287 0.033 0.000 1.062 244 K CB -0.164 32.356 32.500 0.033 0.000 1.033 244 K HN 0.806 nan 8.250 nan 0.000 0.396 259 E N 2.637 122.712 120.200 -0.207 0.000 3.037 259 E HA 0.391 4.729 4.350 -0.020 0.000 0.220 259 E C -0.508 176.021 176.600 -0.118 0.000 1.142 259 E CA -0.236 55.985 56.400 -0.298 0.000 0.888 259 E CB 1.344 30.951 29.700 -0.155 0.000 1.329 259 E HN 0.647 nan 8.360 nan 0.000 0.409 260 K N 0.425 120.770 120.400 -0.092 0.000 2.517 260 K HA 0.129 4.438 4.320 -0.020 0.000 0.210 260 K C 0.845 177.517 176.600 0.121 0.000 1.166 260 K CA 0.071 56.440 56.287 0.136 0.000 1.030 260 K CB 0.727 33.430 32.500 0.337 0.000 0.974 260 K HN 0.010 nan 8.250 nan 0.000 0.585 261 E N 0.913 121.128 120.200 0.025 0.000 2.482 261 E HA -0.048 4.290 4.350 -0.020 0.000 0.196 261 E C 1.468 178.063 176.600 -0.008 0.000 1.047 261 E CA 0.576 57.000 56.400 0.039 0.000 0.869 261 E CB 0.005 29.708 29.700 0.005 0.000 0.836 261 E HN 0.400 nan 8.360 nan 0.000 0.520 262 M N -1.769 117.810 119.600 -0.036 0.000 2.557 262 M HA 0.047 4.516 4.480 -0.020 0.000 0.259 262 M C 1.460 177.754 176.300 -0.009 0.000 1.086 262 M CA 1.093 56.375 55.300 -0.030 0.000 1.096 262 M CB -0.114 32.460 32.600 -0.045 0.000 1.424 262 M HN -0.017 nan 8.290 nan 0.000 0.488 263 I N 1.746 122.321 120.570 0.009 0.000 2.454 263 I HA -0.124 4.035 4.170 -0.020 0.000 0.254 263 I C 2.493 178.622 176.117 0.019 0.000 1.156 263 I CA 1.297 62.606 61.300 0.015 0.000 1.433 263 I CB -0.521 37.499 38.000 0.034 0.000 1.082 263 I HN 0.540 nan 8.210 nan 0.000 0.432 264 G N 0.064 108.879 108.800 0.025 0.000 2.625 264 G HA2 -0.159 3.789 3.960 -0.020 0.000 0.214 264 G HA3 -0.159 3.789 3.960 -0.020 0.000 0.214 264 G C 1.601 176.512 174.900 0.018 0.000 1.132 264 G CA 0.117 45.233 45.100 0.027 0.000 0.782 264 G HN 0.325 nan 8.290 nan 0.000 0.538 265 R N -0.754 119.750 120.500 0.006 0.000 2.432 265 R HA 0.356 4.685 4.340 -0.020 0.000 0.260 265 R C -0.213 176.080 176.300 -0.012 0.000 0.935 265 R CA -0.163 55.937 56.100 -0.000 0.000 1.080 265 R CB 0.506 30.802 30.300 -0.005 0.000 1.155 265 R HN 0.267 nan 8.270 nan 0.000 0.531 266 I N 1.134 121.693 120.570 -0.018 0.000 2.359 266 I HA 0.251 4.409 4.170 -0.020 0.000 0.284 266 I C -1.848 174.242 176.117 -0.045 0.000 1.018 266 I CA -2.500 58.772 61.300 -0.047 0.000 1.173 266 I CB 1.994 39.957 38.000 -0.061 0.000 1.326 266 I HN -0.242 nan 8.210 nan 0.000 0.462 267 P HA -0.166 nan 4.420 nan 0.000 0.216 267 P C 1.296 178.542 177.300 -0.090 0.000 1.154 267 P CA 1.497 64.566 63.100 -0.052 0.000 0.865 267 P CB 0.150 31.800 31.700 -0.083 0.000 0.789 268 C N -2.470 116.669 119.300 -0.268 0.000 2.491 268 C HA 0.279 4.728 4.460 -0.020 0.000 0.277 268 C C 1.935 176.932 174.990 0.013 0.000 1.455 268 C CA 0.888 59.657 59.018 -0.415 0.000 1.758 268 C CB -1.855 25.516 27.740 -0.615 0.000 1.745 268 C HN 0.485 nan 8.230 nan 0.000 0.558 269 G N 1.312 110.125 108.800 0.022 0.000 2.148 269 G HA2 -0.246 3.702 3.960 -0.020 0.000 0.254 269 G HA3 -0.246 3.702 3.960 -0.020 0.000 0.254 269 G C 0.021 174.952 174.900 0.051 0.000 0.981 269 G CA 0.558 45.701 45.100 0.072 0.000 0.670 269 G HN 0.781 nan 8.290 nan 0.000 0.528 270 R N -1.675 118.833 120.500 0.014 0.000 2.733 270 R HA 0.751 5.080 4.340 -0.020 0.000 0.272 270 R C -0.330 175.954 176.300 -0.026 0.000 1.029 270 R CA -1.321 54.785 56.100 0.011 0.000 0.888 270 R CB 0.675 30.993 30.300 0.031 0.000 1.251 270 R HN 0.143 nan 8.270 nan 0.000 0.464 271 L N 0.834 122.048 121.223 -0.015 0.000 2.453 271 L HA 0.456 4.785 4.340 -0.020 0.000 0.261 271 L C 1.089 177.932 176.870 -0.045 0.000 1.179 271 L CA -0.170 54.651 54.840 -0.033 0.000 0.813 271 L CB 0.630 42.687 42.059 -0.004 0.000 1.110 271 L HN 0.899 nan 8.230 nan 0.000 0.466 272 G N -0.108 108.645 108.800 -0.078 0.000 2.580 272 G HA2 0.499 4.447 3.960 -0.020 0.000 0.278 272 G HA3 0.499 4.447 3.960 -0.020 0.000 0.278 272 G C -0.341 174.602 174.900 0.071 0.000 1.212 272 G CA -0.213 44.851 45.100 -0.060 0.000 0.939 272 G HN 0.647 nan 8.290 nan 0.000 0.513 273 T N -2.777 111.873 114.554 0.160 0.000 2.932 273 T HA 0.387 4.726 4.350 -0.020 0.000 0.289 273 T C 1.204 176.000 174.700 0.161 0.000 1.039 273 T CA -0.556 61.625 62.100 0.135 0.000 1.024 273 T CB 1.656 70.583 68.868 0.098 0.000 1.090 273 T HN 0.181 nan 8.240 nan 0.000 0.496 274 V N 1.427 121.395 119.914 0.091 0.000 2.392 274 V HA -0.135 3.973 4.120 -0.020 0.000 0.249 274 V C 2.593 178.701 176.094 0.024 0.000 1.059 274 V CA 2.046 64.377 62.300 0.052 0.000 1.051 274 V CB -1.016 30.822 31.823 0.025 0.000 0.658 274 V HN 0.905 nan 8.190 nan 0.000 0.455 275 E N 0.041 120.262 120.200 0.035 0.000 2.072 275 E HA -0.177 4.162 4.350 -0.020 0.000 0.191 275 E C 2.214 178.822 176.600 0.013 0.000 0.985 275 E CA 1.189 57.600 56.400 0.018 0.000 0.801 275 E CB -0.229 29.488 29.700 0.028 0.000 0.750 275 E HN 0.663 nan 8.360 nan 0.000 0.452 276 E N 0.156 120.396 120.200 0.066 0.000 2.077 276 E HA -0.188 4.150 4.350 -0.020 0.000 0.193 276 E C 2.073 178.552 176.600 -0.202 0.000 0.989 276 E CA 0.892 57.340 56.400 0.079 0.000 0.800 276 E CB -0.131 29.781 29.700 0.353 0.000 0.746 276 E HN 0.138 nan 8.360 nan 0.000 0.452 277 L N 0.862 121.903 121.223 -0.304 0.000 2.046 277 L HA -0.129 4.199 4.340 -0.020 0.000 0.208 277 L C 2.254 178.930 176.870 -0.323 0.000 1.077 277 L CA 1.913 56.379 54.840 -0.623 0.000 0.747 277 L CB -0.421 41.452 42.059 -0.311 0.000 0.896 277 L HN 0.041 nan 8.230 nan 0.000 0.432 278 A N -0.196 122.525 122.820 -0.164 0.000 1.908 278 A HA -0.261 4.048 4.320 -0.020 0.000 0.218 278 A C 2.139 179.673 177.584 -0.083 0.000 1.181 278 A CA 2.035 54.006 52.037 -0.110 0.000 0.627 278 A CB -0.916 18.041 19.000 -0.073 0.000 0.818 278 A HN 0.625 nan 8.150 nan 0.000 0.445 279 N N -0.314 118.346 118.700 -0.066 0.000 2.069 279 N HA -0.154 4.574 4.740 -0.020 0.000 0.191 279 N C 1.648 177.173 175.510 0.025 0.000 1.031 279 N CA 1.642 54.688 53.050 -0.007 0.000 0.852 279 N CB -0.564 37.920 38.487 -0.005 0.000 1.018 279 N HN 0.441 nan 8.380 nan 0.000 0.423 280 L N 1.056 122.236 121.223 -0.071 0.000 2.046 280 L HA -0.032 4.296 4.340 -0.020 0.000 0.208 280 L C 2.088 178.980 176.870 0.038 0.000 1.077 280 L CA 1.752 56.585 54.840 -0.011 0.000 0.747 280 L CB -0.976 40.955 42.059 -0.214 0.000 0.896 280 L HN 0.126 nan 8.230 nan 0.000 0.432 281 A N -0.337 122.447 122.820 -0.060 0.000 1.877 281 A HA -0.117 4.192 4.320 -0.020 0.000 0.216 281 A C 2.473 180.058 177.584 0.002 0.000 1.186 281 A CA 2.018 54.025 52.037 -0.049 0.000 0.620 281 A CB -1.294 17.649 19.000 -0.095 0.000 0.822 281 A HN 0.599 nan 8.150 nan 0.000 0.443 282 A N -0.922 121.915 122.820 0.028 0.000 1.883 282 A HA -0.064 4.245 4.320 -0.020 0.000 0.217 282 A C 2.052 179.843 177.584 0.346 0.000 1.186 282 A CA 1.778 53.882 52.037 0.111 0.000 0.624 282 A CB -0.806 18.250 19.000 0.094 0.000 0.822 282 A HN 0.808 nan 8.150 nan 0.000 0.444 283 F N 0.804 120.848 119.950 0.156 0.000 2.069 283 F HA -0.179 4.337 4.527 -0.019 0.000 0.298 283 F C 1.827 177.723 175.800 0.161 0.000 1.113 283 F CA 1.845 59.942 58.000 0.161 0.000 1.214 283 F CB -0.641 38.406 39.000 0.077 0.000 0.978 283 F HN 0.139 nan 8.300 nan 0.000 0.474 284 L N -0.610 120.469 121.223 -0.240 0.000 2.191 284 L HA -0.249 4.080 4.340 -0.020 0.000 0.212 284 L C 2.133 178.913 176.870 -0.150 0.000 1.103 284 L CA 1.032 55.667 54.840 -0.342 0.000 0.769 284 L CB -0.762 41.204 42.059 -0.155 0.000 0.908 284 L HN 0.264 nan 8.230 nan 0.000 0.438 285 C N -0.788 118.510 119.300 -0.003 0.000 2.697 285 C HA 0.127 4.575 4.460 -0.020 0.000 0.267 285 C C 1.644 176.759 174.990 0.210 0.000 1.278 285 C CA -0.462 58.598 59.018 0.069 0.000 1.708 285 C CB -1.384 26.384 27.740 0.046 0.000 1.860 285 C HN 0.509 nan 8.230 nan 0.000 0.589 286 S N 0.368 116.180 115.700 0.186 0.000 2.713 286 S HA 0.285 4.743 4.470 -0.020 0.000 0.283 286 S C 0.420 175.005 174.600 -0.025 0.000 1.161 286 S CA -0.276 57.983 58.200 0.099 0.000 0.999 286 S CB 0.845 64.164 63.200 0.198 0.000 1.039 286 S HN 0.298 nan 8.310 nan 0.000 0.548 287 D N 0.033 120.334 120.400 -0.164 0.000 2.312 287 D HA -0.031 4.598 4.640 -0.020 0.000 0.211 287 D C 1.070 177.287 176.300 -0.139 0.000 0.964 287 D CA 1.029 54.923 54.000 -0.177 0.000 0.877 287 D CB -0.309 40.333 40.800 -0.264 0.000 0.924 287 D HN 0.669 nan 8.370 nan 0.000 0.515 288 Y N 1.001 121.317 120.300 0.026 0.000 2.403 288 Y HA -0.021 4.516 4.550 -0.020 0.000 0.291 288 Y C 2.088 178.062 175.900 0.123 0.000 1.143 288 Y CA 0.708 58.882 58.100 0.124 0.000 1.257 288 Y CB -0.138 38.478 38.460 0.259 0.000 0.984 288 Y HN -0.076 nan 8.280 nan 0.000 0.550 289 A N -0.750 122.117 122.820 0.079 0.000 2.610 289 A HA 0.216 4.525 4.320 -0.020 0.000 0.286 289 A C 1.777 179.363 177.584 0.004 0.000 1.306 289 A CA 0.376 52.354 52.037 -0.098 0.000 0.942 289 A CB -0.703 17.975 19.000 -0.537 0.000 1.112 289 A HN 0.298 nan 8.150 nan 0.000 0.527 290 S N -2.010 113.733 115.700 0.072 0.000 2.474 290 S HA -0.148 4.311 4.470 -0.020 0.000 0.235 290 S C 1.075 175.794 174.600 0.197 0.000 0.997 290 S CA 0.815 59.072 58.200 0.095 0.000 0.949 290 S CB -0.423 62.821 63.200 0.073 0.000 0.766 290 S HN 0.705 nan 8.310 nan 0.000 0.517 291 W N 1.748 123.056 121.300 0.014 0.000 3.132 291 W HA 0.533 5.185 4.660 -0.013 0.000 0.364 291 W C -0.503 176.032 176.519 0.027 0.000 1.129 291 W CA -1.309 56.052 57.345 0.027 0.000 1.815 291 W CB 0.151 29.633 29.460 0.036 0.000 1.099 291 W HN 0.098 nan 8.180 nan 0.000 0.605 292 I N 3.153 123.753 120.570 0.050 0.000 2.304 292 I HA 0.175 4.333 4.170 -0.020 0.000 0.291 292 I C -0.263 175.813 176.117 -0.068 0.000 1.018 292 I CA -0.326 60.953 61.300 -0.037 0.000 1.260 292 I CB 0.587 38.565 38.000 -0.038 0.000 1.390 292 I HN -0.164 nan 8.210 nan 0.000 0.475 293 N N 4.433 123.070 118.700 -0.105 0.000 2.578 293 N HA 0.390 5.118 4.740 -0.020 0.000 0.282 293 N C 0.015 175.491 175.510 -0.057 0.000 1.119 293 N CA 0.385 53.399 53.050 -0.059 0.000 0.948 293 N CB 1.803 40.236 38.487 -0.091 0.000 1.546 293 N HN 0.735 nan 8.380 nan 0.000 0.525 294 G N 1.236 110.040 108.800 0.006 0.000 2.157 294 G HA2 -0.030 3.919 3.960 -0.020 0.000 0.248 294 G HA3 -0.030 3.919 3.960 -0.020 0.000 0.248 294 G C 0.228 175.120 174.900 -0.014 0.000 0.979 294 G CA 0.200 45.293 45.100 -0.011 0.000 0.650 294 G HN 0.989 nan 8.290 nan 0.000 0.529 295 A N -0.527 122.290 122.820 -0.005 0.000 2.340 295 A HA 0.768 5.076 4.320 -0.020 0.000 0.268 295 A C 0.157 177.751 177.584 0.017 0.000 1.100 295 A CA 0.134 52.173 52.037 0.003 0.000 0.803 295 A CB 1.441 20.446 19.000 0.009 0.000 1.043 295 A HN 1.184 nan 8.150 nan 0.000 0.488 296 V N 3.656 123.582 119.914 0.019 0.000 2.409 296 V HA 0.315 4.423 4.120 -0.020 0.000 0.290 296 V C -0.501 175.614 176.094 0.035 0.000 1.017 296 V CA -0.046 62.267 62.300 0.021 0.000 0.841 296 V CB 1.013 32.842 31.823 0.009 0.000 1.003 296 V HN 0.701 nan 8.190 nan 0.000 0.426 297 I N 4.538 125.137 120.570 0.048 0.000 2.339 297 I HA 0.418 4.577 4.170 -0.020 0.000 0.290 297 I C 0.329 176.498 176.117 0.087 0.000 0.994 297 I CA -0.689 60.656 61.300 0.074 0.000 1.191 297 I CB 1.440 39.497 38.000 0.096 0.000 1.343 297 I HN 0.453 nan 8.210 nan 0.000 0.458 298 K N 5.660 126.109 120.400 0.083 0.000 2.368 298 K HA 0.215 4.523 4.320 -0.020 0.000 0.282 298 K C -0.855 175.843 176.600 0.164 0.000 1.035 298 K CA -0.004 56.335 56.287 0.087 0.000 0.973 298 K CB 0.935 33.459 32.500 0.041 0.000 0.957 298 K HN 0.404 nan 8.250 nan 0.000 0.474 299 F N 5.081 125.026 119.950 -0.008 0.000 2.691 299 F HA 0.175 4.689 4.527 -0.021 0.000 0.371 299 F C -0.537 175.251 175.800 -0.019 0.000 1.159 299 F CA -0.784 57.211 58.000 -0.008 0.000 1.174 299 F CB 0.437 39.439 39.000 0.003 0.000 1.419 299 F HN 0.569 nan 8.300 nan 0.000 0.514 300 D N 1.632 121.851 120.400 -0.300 0.000 2.523 300 D HA 0.159 4.787 4.640 -0.020 0.000 0.269 300 D C 1.334 177.472 176.300 -0.271 0.000 1.374 300 D CA 0.375 54.225 54.000 -0.250 0.000 0.820 300 D CB -0.127 40.611 40.800 -0.103 0.000 1.211 300 D HN 0.701 nan 8.370 nan 0.000 0.502 301 G N 0.667 109.256 108.800 -0.351 0.000 2.233 301 G HA2 -0.065 3.883 3.960 -0.020 0.000 0.270 301 G HA3 -0.065 3.883 3.960 -0.020 0.000 0.270 301 G C 1.282 176.032 174.900 -0.251 0.000 1.011 301 G CA 0.925 45.832 45.100 -0.322 0.000 0.762 301 G HN 1.491 nan 8.290 nan 0.000 0.511 302 G N -1.010 107.682 108.800 -0.179 0.000 2.176 302 G HA2 -0.293 3.656 3.960 -0.020 0.000 0.253 302 G HA3 -0.293 3.656 3.960 -0.020 0.000 0.253 302 G C 0.845 175.698 174.900 -0.079 0.000 0.979 302 G CA 1.324 46.352 45.100 -0.119 0.000 0.641 302 G HN 1.118 nan 8.290 nan 0.000 0.530 303 E N 0.050 120.200 120.200 -0.083 0.000 2.058 303 E HA -0.206 4.132 4.350 -0.020 0.000 0.194 303 E C 2.057 178.645 176.600 -0.021 0.000 0.997 303 E CA 1.780 58.151 56.400 -0.048 0.000 0.801 303 E CB -0.095 29.577 29.700 -0.047 0.000 0.746 303 E HN 0.470 nan 8.360 nan 0.000 0.450 304 E N 0.110 120.299 120.200 -0.017 0.000 2.051 304 E HA -0.166 4.172 4.350 -0.020 0.000 0.192 304 E C 2.140 178.744 176.600 0.006 0.000 0.991 304 E CA 1.703 58.104 56.400 0.003 0.000 0.799 304 E CB -0.241 29.463 29.700 0.007 0.000 0.748 304 E HN 0.326 nan 8.360 nan 0.000 0.449 305 V N -0.523 119.391 119.914 -0.000 0.000 2.407 305 V HA -0.178 3.931 4.120 -0.020 0.000 0.248 305 V C 2.432 178.535 176.094 0.014 0.000 1.055 305 V CA 1.773 64.078 62.300 0.008 0.000 1.049 305 V CB -0.871 30.955 31.823 0.005 0.000 0.662 305 V HN 0.295 nan 8.190 nan 0.000 0.455 306 L N 0.982 122.209 121.223 0.006 0.000 1.976 306 L HA -0.117 4.211 4.340 -0.020 0.000 0.209 306 L C 2.583 179.465 176.870 0.020 0.000 1.071 306 L CA 2.770 57.618 54.840 0.015 0.000 0.746 306 L CB -0.338 41.724 42.059 0.005 0.000 0.890 306 L HN 0.524 nan 8.230 nan 0.000 0.432 307 I N -2.663 117.915 120.570 0.013 0.000 2.394 307 I HA -0.161 3.998 4.170 -0.020 0.000 0.251 307 I C 2.380 178.505 176.117 0.014 0.000 1.136 307 I CA 1.481 62.789 61.300 0.013 0.000 1.425 307 I CB -0.731 37.277 38.000 0.013 0.000 1.079 307 I HN 0.371 nan 8.210 nan 0.000 0.425 308 S N 1.109 116.821 115.700 0.019 0.000 2.489 308 S HA 0.155 4.613 4.470 -0.020 0.000 0.228 308 S C 1.399 176.013 174.600 0.023 0.000 0.995 308 S CA 0.114 58.326 58.200 0.019 0.000 0.934 308 S CB -0.885 62.329 63.200 0.022 0.000 0.771 308 S HN 0.548 nan 8.310 nan 0.000 0.522 309 G N 1.130 109.950 108.800 0.033 0.000 2.351 309 G HA2 0.310 4.259 3.960 -0.020 0.000 0.287 309 G HA3 0.310 4.259 3.960 -0.020 0.000 0.287 309 G C 0.323 175.252 174.900 0.049 0.000 1.159 309 G CA -0.497 44.637 45.100 0.057 0.000 0.929 309 G HN 0.402 nan 8.290 nan 0.000 0.435 310 E N 1.835 122.056 120.200 0.036 0.000 2.114 310 E HA -0.206 4.132 4.350 -0.020 0.000 0.199 310 E C 0.762 177.229 176.600 -0.220 0.000 1.008 310 E CA 1.298 57.633 56.400 -0.109 0.000 0.810 310 E CB -0.054 29.553 29.700 -0.154 0.000 0.739 310 E HN 0.610 nan 8.360 nan 0.000 0.456 311 F N 0.100 120.076 119.950 0.044 0.000 2.664 311 F HA 0.173 4.688 4.527 -0.020 0.000 0.303 311 F C 1.377 177.221 175.800 0.074 0.000 1.092 311 F CA -0.308 57.730 58.000 0.062 0.000 1.305 311 F CB 0.337 39.383 39.000 0.075 0.000 1.054 311 F HN -0.057 nan 8.300 nan 0.000 0.565 312 N N 0.588 119.389 118.700 0.170 0.000 2.512 312 N HA -0.121 4.607 4.740 -0.020 0.000 0.183 312 N C 1.272 176.844 175.510 0.103 0.000 1.073 312 N CA 0.991 54.120 53.050 0.130 0.000 0.911 312 N CB -0.353 38.185 38.487 0.086 0.000 0.964 312 N HN 0.408 nan 8.380 nan 0.000 0.447 313 D N -0.378 120.067 120.400 0.076 0.000 2.378 313 D HA -0.086 4.542 4.640 -0.020 0.000 0.227 313 D C 1.033 177.377 176.300 0.073 0.000 1.012 313 D CA 0.135 54.164 54.000 0.049 0.000 0.905 313 D CB -0.158 40.645 40.800 0.005 0.000 0.895 313 D HN 0.066 nan 8.370 nan 0.000 0.532 314 L N 0.668 121.975 121.223 0.140 0.000 2.629 314 L HA 0.205 4.533 4.340 -0.020 0.000 0.230 314 L C 2.210 179.200 176.870 0.200 0.000 1.151 314 L CA 0.077 55.018 54.840 0.168 0.000 0.924 314 L CB -0.376 41.870 42.059 0.311 0.000 1.137 314 L HN 0.122 nan 8.230 nan 0.000 0.457 315 R N -1.047 119.546 120.500 0.154 0.000 2.189 315 R HA -0.055 4.273 4.340 -0.020 0.000 0.218 315 R C 1.453 177.829 176.300 0.127 0.000 1.074 315 R CA 0.896 57.087 56.100 0.152 0.000 0.991 315 R CB -0.240 30.125 30.300 0.110 0.000 0.883 315 R HN 0.189 nan 8.270 nan 0.000 0.457 316 K N 1.137 121.586 120.400 0.083 0.000 2.361 316 K HA 0.129 4.437 4.320 -0.020 0.000 0.196 316 K C 0.105 176.722 176.600 0.029 0.000 1.039 316 K CA 0.102 56.420 56.287 0.052 0.000 1.001 316 K CB 0.534 33.050 32.500 0.026 0.000 0.795 316 K HN -0.014 nan 8.250 nan 0.000 0.495 317 V N 2.658 122.572 119.914 0.000 0.000 2.509 317 V HA -0.065 4.043 4.120 -0.020 0.000 0.297 317 V C 0.795 176.903 176.094 0.023 0.000 1.014 317 V CA 0.543 62.764 62.300 -0.133 0.000 1.127 317 V CB 0.692 32.213 31.823 -0.503 0.000 0.925 317 V HN 0.167 nan 8.190 nan 0.000 0.480 318 T N 3.982 118.541 114.554 0.009 0.000 2.847 318 T HA 0.165 4.503 4.350 -0.020 0.000 0.279 318 T C 1.313 176.130 174.700 0.195 0.000 0.984 318 T CA -0.483 61.680 62.100 0.105 0.000 0.988 318 T CB 0.892 69.793 68.868 0.055 0.000 1.040 318 T HN 0.859 nan 8.240 nan 0.000 0.528 319 K N 0.875 121.386 120.400 0.186 0.000 2.059 319 K HA -0.213 4.095 4.320 -0.020 0.000 0.212 319 K C 1.738 178.435 176.600 0.162 0.000 1.050 319 K CA 2.277 58.674 56.287 0.184 0.000 0.927 319 K CB -0.197 32.366 32.500 0.106 0.000 0.714 319 K HN 0.601 nan 8.250 nan 0.000 0.447 320 E N 0.427 120.687 120.200 0.100 0.000 2.106 320 E HA -0.151 4.187 4.350 -0.020 0.000 0.192 320 E C 2.160 178.795 176.600 0.060 0.000 0.984 320 E CA 1.278 57.720 56.400 0.069 0.000 0.806 320 E CB 0.016 29.739 29.700 0.040 0.000 0.750 320 E HN 0.399 nan 8.360 nan 0.000 0.458 321 Q N -1.140 118.676 119.800 0.026 0.000 2.230 321 Q HA -0.095 4.233 4.340 -0.020 0.000 0.202 321 Q C 1.423 177.384 176.000 -0.065 0.000 0.963 321 Q CA 0.902 56.668 55.803 -0.060 0.000 0.866 321 Q CB -0.145 28.500 28.738 -0.155 0.000 0.931 321 Q HN 0.414 nan 8.270 nan 0.000 0.452 322 W N 1.190 122.496 121.300 0.011 0.000 2.519 322 W HA -0.113 4.535 4.660 -0.020 0.000 0.266 322 W C 1.288 177.810 176.519 0.006 0.000 1.253 322 W CA 0.332 57.682 57.345 0.009 0.000 1.274 322 W CB 0.328 29.793 29.460 0.008 0.000 1.114 322 W HN 0.182 nan 8.180 nan 0.000 0.596 323 D N -0.733 119.799 120.400 0.220 0.000 2.097 323 D HA -0.152 4.477 4.640 -0.020 0.000 0.197 323 D C 1.995 178.357 176.300 0.103 0.000 0.984 323 D CA 2.018 56.102 54.000 0.139 0.000 0.826 323 D CB -0.992 39.862 40.800 0.090 0.000 0.973 323 D HN 0.080 nan 8.370 nan 0.000 0.460 324 T N 1.323 115.918 114.554 0.067 0.000 2.867 324 T HA -0.038 4.300 4.350 -0.020 0.000 0.268 324 T C 2.273 177.000 174.700 0.045 0.000 1.057 324 T CA 0.377 62.501 62.100 0.039 0.000 1.136 324 T CB -0.158 68.716 68.868 0.010 0.000 0.874 324 T HN 0.132 nan 8.240 nan 0.000 0.466 325 I N 1.247 121.853 120.570 0.060 0.000 2.286 325 I HA -0.125 4.033 4.170 -0.020 0.000 0.248 325 I C 2.306 178.494 176.117 0.117 0.000 1.115 325 I CA 1.120 62.463 61.300 0.072 0.000 1.392 325 I CB -0.282 37.752 38.000 0.056 0.000 1.065 325 I HN 0.135 nan 8.210 nan 0.000 0.418 326 E N 1.029 121.316 120.200 0.146 0.000 2.511 326 E HA -0.009 4.329 4.350 -0.020 0.000 0.196 326 E C 0.416 177.054 176.600 0.064 0.000 1.066 326 E CA 0.442 56.907 56.400 0.108 0.000 0.871 326 E CB -0.136 29.625 29.700 0.102 0.000 0.863 326 E HN 0.513 nan 8.360 nan 0.000 0.520 327 E N 0.000 120.233 120.200 0.055 0.000 2.725 327 E HA 0.000 4.338 4.350 -0.020 0.000 0.291 327 E CA 0.000 56.422 56.400 0.037 0.000 0.976 327 E CB 0.000 29.719 29.700 0.031 0.000 0.812 327 E HN 0.000 nan 8.360 nan 0.000 0.440