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 2nnb_1_A DATA FIRST_RESID 3 DATA SEQUENCE KEMPQPKTFG ELKNLPLLNT DKPVQALMKI ADELGEIFKF EAPGRVTRYL DATA SEQUENCE SSQRLIKEAC DESRFDKNLS QALKFVRDFA GDGLFTSWTH EKNWKKAHNI DATA SEQUENCE LLPSFSQQAM KGYHAMMVDI AVQLVQKWER LNADEHIEVP EDMTRLTLDT DATA SEQUENCE IGLCGFNYRF NSFYRDQPHP FITSMVRALD EAMNKLXXXX XXXXXXXXNK DATA SEQUENCE RQFQEDIKVM NDLVDKIIAD RKASGEQSDD LLTHMLNGKD PETGEPLDDE DATA SEQUENCE NIRYQIITFL IAGHETTSGL LSFALYFLVK NPHVLQKAAE EAARVLVDPV DATA SEQUENCE PSYKQVKQLK YVGMVLNEAL RLWPTAPAFS LYAKEDTVLG GEYPLEKGDE DATA SEQUENCE LMVLIPQLHR DKTIWGDDVE EFRPERFENP SAIPQHAFKP FGNGQRACIG DATA SEQUENCE KQFALHEATL VLGMMLKHFD FEDHTNYELD IKETLTLKPE GFVVKAKSKK DATA SEQUENCE IPL 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 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.634 176.600 0.057 0.000 0.988 3 K CA 0.000 56.182 56.287 -0.175 0.000 0.838 3 K CB 0.000 32.415 32.500 -0.141 0.000 1.064 4 E N 2.801 123.059 120.200 0.096 0.000 2.257 4 E HA 0.334 4.639 4.350 -0.074 0.000 0.278 4 E C -0.401 176.326 176.600 0.212 0.000 1.049 4 E CA -0.048 56.432 56.400 0.133 0.000 0.876 4 E CB 0.380 30.128 29.700 0.080 0.000 1.035 4 E HN 0.211 nan 8.360 nan 0.000 0.419 5 M N 3.943 123.675 119.600 0.219 0.000 2.162 5 M HA 0.319 4.754 4.480 -0.074 0.000 0.356 5 M C -2.152 174.224 176.300 0.127 0.000 1.303 5 M CA -1.622 53.783 55.300 0.176 0.000 1.116 5 M CB 1.061 33.713 32.600 0.087 0.000 1.632 5 M HN 0.345 nan 8.290 nan 0.000 0.469 6 P HA 0.037 nan 4.420 nan 0.000 0.269 6 P C -1.762 175.628 177.300 0.150 0.000 1.217 6 P CA -0.061 63.110 63.100 0.118 0.000 0.783 6 P CB 0.414 32.189 31.700 0.125 0.000 0.898 7 Q N 1.117 120.977 119.800 0.100 0.000 2.320 7 Q HA 0.411 4.706 4.340 -0.074 0.000 0.272 7 Q C -2.759 173.246 176.000 0.008 0.000 1.023 7 Q CA -1.763 54.105 55.803 0.108 0.000 0.855 7 Q CB 2.019 30.803 28.738 0.078 0.000 1.367 7 Q HN 0.231 nan 8.270 nan 0.000 0.406 8 P HA 0.114 nan 4.420 nan 0.000 0.279 8 P C -1.122 176.134 177.300 -0.073 0.000 1.282 8 P CA -0.480 62.571 63.100 -0.082 0.000 0.788 8 P CB 0.524 32.163 31.700 -0.102 0.000 1.139 9 K N 0.317 120.667 120.400 -0.084 0.000 2.530 9 K HA 0.066 4.341 4.320 -0.074 0.000 0.280 9 K C 0.069 176.547 176.600 -0.203 0.000 1.004 9 K CA 0.317 56.493 56.287 -0.186 0.000 1.071 9 K CB -0.243 32.112 32.500 -0.242 0.000 0.876 9 K HN 0.557 nan 8.250 nan 0.000 0.487 10 T N 0.960 115.343 114.554 -0.284 0.000 2.944 10 T HA 0.477 4.782 4.350 -0.074 0.000 0.284 10 T C -0.184 174.255 174.700 -0.435 0.000 1.010 10 T CA -0.780 61.211 62.100 -0.182 0.000 1.025 10 T CB 0.610 69.422 68.868 -0.094 0.000 1.079 10 T HN 0.381 nan 8.240 nan 0.000 0.516 11 F N 1.020 120.934 119.950 -0.059 0.000 2.542 11 F HA 0.579 5.061 4.527 -0.076 0.000 0.323 11 F C 1.414 177.194 175.800 -0.033 0.000 1.411 11 F CA -0.255 57.721 58.000 -0.040 0.000 1.124 11 F CB 0.328 39.307 39.000 -0.035 0.000 1.331 11 F HN 1.238 nan 8.300 nan 0.000 0.560 12 G N 0.972 109.809 108.800 0.060 0.000 2.543 12 G HA2 -0.367 3.548 3.960 -0.074 0.000 0.286 12 G HA3 -0.367 3.548 3.960 -0.074 0.000 0.286 12 G C 1.028 175.952 174.900 0.041 0.000 1.153 12 G CA 0.678 45.802 45.100 0.040 0.000 0.968 12 G HN 0.555 nan 8.290 nan 0.000 0.544 13 E N -0.789 119.435 120.200 0.041 0.000 2.435 13 E HA 0.466 4.771 4.350 -0.074 0.000 0.195 13 E C 2.482 179.104 176.600 0.036 0.000 1.029 13 E CA 1.615 58.033 56.400 0.030 0.000 0.865 13 E CB -0.022 29.693 29.700 0.025 0.000 0.833 13 E HN 0.670 nan 8.360 nan 0.000 0.510 14 L N 0.190 121.448 121.223 0.059 0.000 2.558 14 L HA 0.143 4.438 4.340 -0.074 0.000 0.225 14 L C 1.194 178.096 176.870 0.053 0.000 1.128 14 L CA 0.709 55.579 54.840 0.051 0.000 0.868 14 L CB -0.377 41.712 42.059 0.050 0.000 1.006 14 L HN 0.269 nan 8.230 nan 0.000 0.454 15 K N -0.420 120.018 120.400 0.064 0.000 1.779 15 K HA -0.366 3.910 4.320 -0.074 0.000 0.128 15 K C 0.879 177.510 176.600 0.051 0.000 1.288 15 K CA 2.021 58.321 56.287 0.021 0.000 0.398 15 K CB -1.370 31.110 32.500 -0.034 0.000 0.609 15 K HN 0.246 nan 8.250 nan 0.000 0.874 16 N N 1.103 119.701 118.700 -0.169 0.000 2.353 16 N HA 0.048 4.744 4.740 -0.074 0.000 0.185 16 N C 1.476 176.855 175.510 -0.217 0.000 1.098 16 N CA 0.215 53.072 53.050 -0.322 0.000 0.872 16 N CB 0.050 37.832 38.487 -1.176 0.000 0.970 16 N HN 0.258 nan 8.380 nan 0.000 0.467 17 L N 1.953 123.118 121.223 -0.097 0.000 2.021 17 L HA -0.132 4.164 4.340 -0.074 0.000 0.215 17 L C -0.978 175.874 176.870 -0.030 0.000 1.074 17 L CA 2.117 56.979 54.840 0.037 0.000 0.760 17 L CB -0.973 41.106 42.059 0.033 0.000 0.889 17 L HN 0.093 nan 8.230 nan 0.000 0.433 18 P HA -0.161 nan 4.420 nan 0.000 0.221 18 P C 1.945 179.078 177.300 -0.277 0.000 1.145 18 P CA 1.218 64.063 63.100 -0.425 0.000 0.795 18 P CB -0.095 30.971 31.700 -1.057 0.000 0.775 19 L N -0.857 120.306 121.223 -0.101 0.000 2.265 19 L HA -0.076 4.219 4.340 -0.074 0.000 0.215 19 L C 1.861 178.798 176.870 0.112 0.000 1.117 19 L CA 1.022 55.914 54.840 0.086 0.000 0.782 19 L CB -0.764 41.450 42.059 0.257 0.000 0.914 19 L HN 0.096 nan 8.230 nan 0.000 0.441 20 L N -3.601 117.710 121.223 0.146 0.000 2.769 20 L HA 0.229 4.524 4.340 -0.074 0.000 0.240 20 L C 0.703 177.590 176.870 0.029 0.000 1.163 20 L CA 0.089 54.973 54.840 0.074 0.000 0.962 20 L CB -0.526 41.562 42.059 0.049 0.000 1.258 20 L HN 0.181 nan 8.230 nan 0.000 0.513 21 N N 1.668 120.366 118.700 -0.003 0.000 3.178 21 N HA 0.065 4.760 4.740 -0.074 0.000 0.300 21 N C -0.681 174.810 175.510 -0.032 0.000 1.242 21 N CA 0.178 53.210 53.050 -0.029 0.000 1.192 21 N CB 0.298 38.743 38.487 -0.069 0.000 1.463 21 N HN 0.393 nan 8.380 nan 0.000 0.539 22 T N -0.152 114.392 114.554 -0.016 0.000 2.840 22 T HA 0.137 4.443 4.350 -0.074 0.000 0.317 22 T C -0.084 174.608 174.700 -0.013 0.000 1.401 22 T CA -0.571 61.518 62.100 -0.017 0.000 1.028 22 T CB 1.177 70.037 68.868 -0.014 0.000 1.317 22 T HN 0.185 nan 8.240 nan 0.000 0.495 23 D N 1.265 121.655 120.400 -0.016 0.000 2.264 23 D HA 0.100 4.696 4.640 -0.074 0.000 0.208 23 D C 0.449 176.741 176.300 -0.014 0.000 0.966 23 D CA 0.926 54.917 54.000 -0.015 0.000 0.864 23 D CB 0.195 40.983 40.800 -0.020 0.000 0.933 23 D HN 0.367 nan 8.370 nan 0.000 0.499 24 K N 0.385 120.775 120.400 -0.016 0.000 2.877 24 K HA 0.167 4.442 4.320 -0.074 0.000 0.176 24 K C -2.078 174.516 176.600 -0.011 0.000 1.075 24 K CA -1.145 55.132 56.287 -0.017 0.000 0.939 24 K CB 1.936 34.419 32.500 -0.029 0.000 1.237 24 K HN -0.045 nan 8.250 nan 0.000 0.607 25 P HA -0.128 nan 4.420 nan 0.000 0.217 25 P C 1.384 178.660 177.300 -0.039 0.000 1.151 25 P CA 0.744 63.828 63.100 -0.026 0.000 0.828 25 P CB 0.288 31.975 31.700 -0.023 0.000 0.788 26 V N 0.177 120.088 119.914 -0.005 0.000 2.427 26 V HA -0.223 3.852 4.120 -0.074 0.000 0.248 26 V C 2.663 178.779 176.094 0.037 0.000 1.051 26 V CA 1.803 64.111 62.300 0.013 0.000 1.048 26 V CB -1.306 30.557 31.823 0.067 0.000 0.666 26 V HN 0.130 nan 8.190 nan 0.000 0.456 27 Q N -0.326 119.504 119.800 0.050 0.000 2.167 27 Q HA -0.084 4.211 4.340 -0.074 0.000 0.202 27 Q C 2.400 178.418 176.000 0.030 0.000 0.970 27 Q CA 1.501 57.349 55.803 0.075 0.000 0.855 27 Q CB -0.364 28.404 28.738 0.049 0.000 0.911 27 Q HN 0.674 nan 8.270 nan 0.000 0.438 28 A N 0.819 123.636 122.820 -0.004 0.000 1.902 28 A HA -0.162 4.114 4.320 -0.074 0.000 0.217 28 A C 2.031 179.582 177.584 -0.056 0.000 1.181 28 A CA 1.092 53.115 52.037 -0.024 0.000 0.623 28 A CB -0.636 18.351 19.000 -0.022 0.000 0.818 28 A HN 0.295 nan 8.150 nan 0.000 0.443 29 L N -1.270 119.901 121.223 -0.086 0.000 2.083 29 L HA -0.200 4.095 4.340 -0.074 0.000 0.209 29 L C 2.816 179.670 176.870 -0.027 0.000 1.083 29 L CA 1.448 56.214 54.840 -0.124 0.000 0.752 29 L CB -0.432 41.461 42.059 -0.277 0.000 0.899 29 L HN 0.410 nan 8.230 nan 0.000 0.433 30 M N -0.607 118.997 119.600 0.006 0.000 2.159 30 M HA -0.208 4.228 4.480 -0.074 0.000 0.263 30 M C 2.535 178.840 176.300 0.010 0.000 1.063 30 M CA 1.853 57.173 55.300 0.033 0.000 1.110 30 M CB -0.301 32.334 32.600 0.059 0.000 1.374 30 M HN 0.099 nan 8.290 nan 0.000 0.411 31 K N 0.210 120.604 120.400 -0.010 0.000 2.097 31 K HA -0.025 4.250 4.320 -0.074 0.000 0.205 31 K C 1.630 178.181 176.600 -0.081 0.000 1.050 31 K CA 1.244 57.514 56.287 -0.027 0.000 0.938 31 K CB -1.437 31.050 32.500 -0.022 0.000 0.718 31 K HN 0.465 nan 8.250 nan 0.000 0.442 32 I N 1.598 122.074 120.570 -0.157 0.000 2.202 32 I HA -0.184 3.942 4.170 -0.074 0.000 0.242 32 I C 2.921 178.842 176.117 -0.327 0.000 1.091 32 I CA 1.363 62.458 61.300 -0.343 0.000 1.368 32 I CB -0.705 36.921 38.000 -0.624 0.000 1.058 32 I HN 0.316 nan 8.210 nan 0.000 0.410 33 A N 0.453 123.207 122.820 -0.111 0.000 1.958 33 A HA -0.300 3.976 4.320 -0.074 0.000 0.221 33 A C 1.975 179.586 177.584 0.045 0.000 1.178 33 A CA 2.342 54.459 52.037 0.134 0.000 0.642 33 A CB -0.703 18.434 19.000 0.229 0.000 0.816 33 A HN 0.382 nan 8.150 nan 0.000 0.453 34 D N -1.083 119.320 120.400 0.006 0.000 2.144 34 D HA -0.072 4.523 4.640 -0.074 0.000 0.199 34 D C 2.104 178.401 176.300 -0.004 0.000 0.984 34 D CA 1.424 55.429 54.000 0.008 0.000 0.834 34 D CB -0.255 40.547 40.800 0.004 0.000 0.955 34 D HN 0.489 nan 8.370 nan 0.000 0.465 35 E N -0.247 119.930 120.200 -0.039 0.000 2.051 35 E HA 0.023 4.328 4.350 -0.074 0.000 0.189 35 E C 2.294 178.874 176.600 -0.032 0.000 0.979 35 E CA 0.411 56.784 56.400 -0.044 0.000 0.803 35 E CB -0.155 29.498 29.700 -0.079 0.000 0.761 35 E HN 0.344 nan 8.360 nan 0.000 0.451 36 L N -1.449 119.745 121.223 -0.047 0.000 2.513 36 L HA 0.410 4.705 4.340 -0.074 0.000 0.222 36 L C 1.578 178.495 176.870 0.079 0.000 1.096 36 L CA 0.367 55.206 54.840 -0.001 0.000 0.857 36 L CB 0.213 42.242 42.059 -0.050 0.000 1.026 36 L HN 0.523 nan 8.230 nan 0.000 0.469 37 G N 1.570 110.426 108.800 0.094 0.000 2.451 37 G HA2 -0.259 3.656 3.960 -0.074 0.000 0.208 37 G HA3 -0.259 3.656 3.960 -0.074 0.000 0.208 37 G C 0.447 175.432 174.900 0.142 0.000 1.248 37 G CA 0.090 45.254 45.100 0.106 0.000 0.989 37 G HN 0.381 nan 8.290 nan 0.000 0.559 38 E N -0.401 119.858 120.200 0.097 0.000 2.347 38 E HA 0.266 4.572 4.350 -0.074 0.000 0.196 38 E C 1.132 177.726 176.600 -0.010 0.000 1.008 38 E CA 1.135 57.568 56.400 0.056 0.000 0.852 38 E CB 0.661 30.389 29.700 0.047 0.000 0.783 38 E HN 0.918 nan 8.360 nan 0.000 0.505 39 I N 0.537 121.099 120.570 -0.013 0.000 2.680 39 I HA 0.370 4.496 4.170 -0.074 0.000 0.291 39 I C -1.783 174.340 176.117 0.009 0.000 1.244 39 I CA -1.278 59.928 61.300 -0.155 0.000 1.042 39 I CB 1.386 39.145 38.000 -0.402 0.000 1.277 39 I HN 0.063 nan 8.210 nan 0.000 0.423 40 F N 4.723 124.661 119.950 -0.019 0.000 2.599 40 F HA 0.858 5.340 4.527 -0.074 0.000 0.311 40 F C -0.300 175.558 175.800 0.098 0.000 1.076 40 F CA -0.841 57.180 58.000 0.034 0.000 0.937 40 F CB 0.558 39.603 39.000 0.074 0.000 1.282 40 F HN 0.457 nan 8.300 nan 0.000 0.460 41 K N 1.572 122.135 120.400 0.272 0.000 2.237 41 K HA 0.649 4.925 4.320 -0.074 0.000 0.270 41 K C -1.998 174.868 176.600 0.442 0.000 1.015 41 K CA -0.227 56.197 56.287 0.229 0.000 0.949 41 K CB 0.713 33.295 32.500 0.137 0.000 0.976 41 K HN 0.797 nan 8.250 nan 0.000 0.472 42 F N 1.200 121.287 119.950 0.229 0.000 2.585 42 F HA 0.364 4.846 4.527 -0.075 0.000 0.319 42 F C -0.501 175.403 175.800 0.175 0.000 1.165 42 F CA -0.435 57.735 58.000 0.283 0.000 0.949 42 F CB 1.874 41.162 39.000 0.480 0.000 1.218 42 F HN 0.709 nan 8.300 nan 0.000 0.453 43 E N 4.052 124.196 120.200 -0.092 0.000 2.238 43 E HA 0.799 5.105 4.350 -0.074 0.000 0.267 43 E C -1.200 175.364 176.600 -0.061 0.000 0.887 43 E CA -1.076 55.318 56.400 -0.009 0.000 0.769 43 E CB 2.255 31.936 29.700 -0.032 0.000 1.187 43 E HN 0.666 nan 8.360 nan 0.000 0.416 44 A N 2.971 125.826 122.820 0.058 0.000 2.437 44 A HA 0.602 4.878 4.320 -0.074 0.000 0.288 44 A C -2.139 175.470 177.584 0.041 0.000 1.201 44 A CA -1.378 50.694 52.037 0.059 0.000 0.795 44 A CB 0.502 19.579 19.000 0.128 0.000 1.359 44 A HN 0.399 nan 8.150 nan 0.000 0.435 45 P HA -0.169 nan 4.420 nan 0.000 0.213 45 P C 1.621 178.940 177.300 0.031 0.000 1.176 45 P CA 2.535 65.653 63.100 0.031 0.000 0.919 45 P CB 0.013 31.732 31.700 0.030 0.000 0.791 46 G N -1.481 107.341 108.800 0.036 0.000 2.479 46 G HA2 -0.033 3.883 3.960 -0.074 0.000 0.220 46 G HA3 -0.033 3.883 3.960 -0.074 0.000 0.220 46 G C 0.765 175.683 174.900 0.030 0.000 1.115 46 G CA 1.027 46.145 45.100 0.030 0.000 0.757 46 G HN 0.607 nan 8.290 nan 0.000 0.560 47 R N -1.595 118.931 120.500 0.043 0.000 2.764 47 R HA 0.755 5.050 4.340 -0.074 0.000 0.270 47 R C -1.712 174.628 176.300 0.066 0.000 1.014 47 R CA -0.224 55.907 56.100 0.052 0.000 0.904 47 R CB 1.386 31.727 30.300 0.068 0.000 1.236 47 R HN 0.466 nan 8.270 nan 0.000 0.466 48 V N 1.141 121.094 119.914 0.063 0.000 2.760 48 V HA 0.836 4.911 4.120 -0.074 0.000 0.309 48 V C -0.362 175.768 176.094 0.060 0.000 1.077 48 V CA -0.513 61.833 62.300 0.076 0.000 0.910 48 V CB 2.235 34.088 31.823 0.050 0.000 1.008 48 V HN 1.153 nan 8.190 nan 0.000 0.424 49 T N 2.875 117.478 114.554 0.082 0.000 2.838 49 T HA 0.741 5.046 4.350 -0.074 0.000 0.292 49 T C -0.799 173.861 174.700 -0.066 0.000 1.113 49 T CA -1.036 61.031 62.100 -0.054 0.000 1.008 49 T CB 2.045 70.775 68.868 -0.232 0.000 1.259 49 T HN 0.564 nan 8.240 nan 0.000 0.520 50 R N 0.033 120.394 120.500 -0.233 0.000 2.476 50 R HA 0.470 4.766 4.340 -0.074 0.000 0.305 50 R C -1.526 174.457 176.300 -0.529 0.000 0.965 50 R CA -0.603 55.332 56.100 -0.276 0.000 0.867 50 R CB 0.980 31.143 30.300 -0.229 0.000 1.176 50 R HN 0.560 nan 8.270 nan 0.000 0.447 51 Y N 3.196 123.101 120.300 -0.659 0.000 2.393 51 Y HA 0.225 4.732 4.550 -0.071 0.000 0.338 51 Y C -0.133 175.372 175.900 -0.657 0.000 1.029 51 Y CA -0.293 57.324 58.100 -0.805 0.000 1.239 51 Y CB 0.673 38.320 38.460 -1.354 0.000 1.170 51 Y HN 0.270 nan 8.280 nan 0.000 0.515 52 L N 2.287 123.300 121.223 -0.351 0.000 2.317 52 L HA 0.405 4.701 4.340 -0.074 0.000 0.281 52 L C 0.624 177.395 176.870 -0.165 0.000 1.024 52 L CA 0.386 55.069 54.840 -0.261 0.000 0.810 52 L CB 1.975 43.854 42.059 -0.300 0.000 1.240 52 L HN 0.635 nan 8.230 nan 0.000 0.427 53 S N -0.968 114.680 115.700 -0.087 0.000 2.651 53 S HA 0.117 4.542 4.470 -0.074 0.000 0.259 53 S C 0.291 174.896 174.600 0.009 0.000 1.073 53 S CA -0.046 58.140 58.200 -0.023 0.000 1.090 53 S CB 0.541 63.764 63.200 0.038 0.000 1.042 53 S HN 0.692 nan 8.310 nan 0.000 0.581 54 S N 1.189 116.891 115.700 0.004 0.000 2.565 54 S HA 0.406 4.832 4.470 -0.074 0.000 0.290 54 S C 0.746 175.371 174.600 0.042 0.000 1.150 54 S CA -0.517 57.707 58.200 0.040 0.000 1.058 54 S CB 1.510 64.733 63.200 0.039 0.000 1.032 54 S HN 0.125 nan 8.310 nan 0.000 0.510 55 Q N 1.976 121.824 119.800 0.080 0.000 2.135 55 Q HA -0.209 4.086 4.340 -0.074 0.000 0.204 55 Q C 2.105 178.140 176.000 0.057 0.000 0.981 55 Q CA 1.646 57.502 55.803 0.088 0.000 0.856 55 Q CB -0.326 28.471 28.738 0.098 0.000 0.902 55 Q HN 0.916 nan 8.270 nan 0.000 0.425 56 R N -0.033 120.494 120.500 0.044 0.000 2.096 56 R HA -0.149 4.146 4.340 -0.074 0.000 0.240 56 R C 2.409 178.724 176.300 0.025 0.000 1.139 56 R CA 1.599 57.722 56.100 0.039 0.000 0.952 56 R CB -0.309 30.016 30.300 0.041 0.000 0.854 56 R HN 0.337 nan 8.270 nan 0.000 0.436 57 L N 0.109 121.336 121.223 0.006 0.000 2.162 57 L HA -0.040 4.255 4.340 -0.074 0.000 0.205 57 L C 2.505 179.317 176.870 -0.097 0.000 1.086 57 L CA 0.643 55.464 54.840 -0.032 0.000 0.778 57 L CB -0.215 41.812 42.059 -0.053 0.000 0.928 57 L HN 0.209 nan 8.230 nan 0.000 0.446 58 I N 0.350 120.867 120.570 -0.089 0.000 2.361 58 I HA -0.310 3.816 4.170 -0.074 0.000 0.251 58 I C 2.920 178.957 176.117 -0.133 0.000 1.133 58 I CA 1.433 62.656 61.300 -0.129 0.000 1.413 58 I CB -0.292 37.665 38.000 -0.072 0.000 1.073 58 I HN 0.245 nan 8.210 nan 0.000 0.424 59 K N 0.253 120.618 120.400 -0.058 0.000 2.147 59 K HA -0.150 4.126 4.320 -0.074 0.000 0.205 59 K C 1.586 178.096 176.600 -0.150 0.000 1.049 59 K CA 1.496 57.726 56.287 -0.096 0.000 0.936 59 K CB -0.910 31.662 32.500 0.119 0.000 0.722 59 K HN 0.529 nan 8.250 nan 0.000 0.446 60 E N 0.324 120.480 120.200 -0.074 0.000 2.072 60 E HA 0.061 4.367 4.350 -0.074 0.000 0.190 60 E C 2.319 178.879 176.600 -0.066 0.000 0.982 60 E CA 0.967 57.360 56.400 -0.011 0.000 0.803 60 E CB -0.290 29.433 29.700 0.038 0.000 0.755 60 E HN 0.640 nan 8.360 nan 0.000 0.453 61 A N 0.494 123.132 122.820 -0.304 0.000 2.019 61 A HA -0.162 4.113 4.320 -0.074 0.000 0.219 61 A C 2.122 179.532 177.584 -0.289 0.000 1.164 61 A CA 0.872 52.521 52.037 -0.646 0.000 0.644 61 A CB -0.479 18.143 19.000 -0.629 0.000 0.805 61 A HN 0.336 nan 8.150 nan 0.000 0.449 62 C N 0.613 119.776 119.300 -0.228 0.000 2.573 62 C HA 0.109 4.525 4.460 -0.074 0.000 0.273 62 C C 0.732 175.654 174.990 -0.113 0.000 1.346 62 C CA -0.531 58.364 59.018 -0.206 0.000 1.702 62 C CB -1.596 25.833 27.740 -0.518 0.000 1.751 62 C HN 0.551 nan 8.230 nan 0.000 0.583 63 D N 1.351 121.757 120.400 0.009 0.000 2.336 63 D HA 0.038 4.633 4.640 -0.074 0.000 0.249 63 D C 0.914 177.266 176.300 0.086 0.000 1.213 63 D CA 0.241 54.282 54.000 0.067 0.000 0.870 63 D CB 0.496 41.355 40.800 0.099 0.000 1.076 63 D HN 0.449 nan 8.370 nan 0.000 0.483 64 E N 1.349 121.575 120.200 0.043 0.000 2.427 64 E HA -0.101 4.205 4.350 -0.074 0.000 0.196 64 E C 1.662 178.240 176.600 -0.037 0.000 1.028 64 E CA 0.421 56.825 56.400 0.008 0.000 0.864 64 E CB 0.198 29.903 29.700 0.008 0.000 0.813 64 E HN 0.536 nan 8.360 nan 0.000 0.514 65 S N 0.384 116.064 115.700 -0.034 0.000 2.481 65 S HA -0.014 4.411 4.470 -0.074 0.000 0.231 65 S C 1.811 176.322 174.600 -0.149 0.000 0.996 65 S CA 0.354 58.512 58.200 -0.069 0.000 0.942 65 S CB 0.129 63.304 63.200 -0.042 0.000 0.768 65 S HN 0.156 nan 8.310 nan 0.000 0.520 66 R N -0.898 119.484 120.500 -0.198 0.000 2.257 66 R HA 0.431 4.727 4.340 -0.074 0.000 0.195 66 R C -0.763 175.018 176.300 -0.865 0.000 0.921 66 R CA 0.307 56.111 56.100 -0.492 0.000 1.069 66 R CB 0.437 30.452 30.300 -0.475 0.000 1.115 66 R HN 0.386 nan 8.270 nan 0.000 0.571 67 F N -0.280 119.556 119.950 -0.190 0.000 2.601 67 F HA 0.358 4.841 4.527 -0.073 0.000 0.309 67 F C -0.494 175.098 175.800 -0.346 0.000 1.089 67 F CA -1.324 56.499 58.000 -0.295 0.000 0.940 67 F CB 1.961 40.835 39.000 -0.210 0.000 1.273 67 F HN -0.242 nan 8.300 nan 0.000 0.450 68 D N 0.741 120.896 120.400 -0.408 0.000 2.531 68 D HA 0.276 4.872 4.640 -0.074 0.000 0.244 68 D C -1.208 174.966 176.300 -0.209 0.000 1.090 68 D CA -0.870 52.918 54.000 -0.354 0.000 0.989 68 D CB 1.940 42.462 40.800 -0.462 0.000 1.433 68 D HN 0.502 nan 8.370 nan 0.000 0.492 69 K N 1.417 121.794 120.400 -0.038 0.000 2.451 69 K HA 0.126 4.401 4.320 -0.074 0.000 0.280 69 K C -0.461 176.292 176.600 0.254 0.000 1.020 69 K CA -0.189 56.123 56.287 0.043 0.000 1.008 69 K CB 0.292 32.744 32.500 -0.080 0.000 0.917 69 K HN 0.336 nan 8.250 nan 0.000 0.478 70 N N 3.751 122.573 118.700 0.204 0.000 2.456 70 N HA 0.218 4.913 4.740 -0.074 0.000 0.296 70 N C -1.189 174.193 175.510 -0.213 0.000 1.102 70 N CA -0.621 52.555 53.050 0.209 0.000 0.924 70 N CB 0.793 39.422 38.487 0.236 0.000 1.186 70 N HN 0.534 nan 8.380 nan 0.000 0.492 71 L N 2.669 123.525 121.223 -0.612 0.000 2.363 71 L HA 0.240 4.535 4.340 -0.074 0.000 0.286 71 L C 0.770 177.419 176.870 -0.368 0.000 1.106 71 L CA -0.583 53.851 54.840 -0.676 0.000 0.859 71 L CB -0.018 41.384 42.059 -1.095 0.000 1.223 71 L HN 0.649 nan 8.230 nan 0.000 0.446 72 S N 1.478 117.009 115.700 -0.282 0.000 2.606 72 S HA -0.022 4.404 4.470 -0.074 0.000 0.257 72 S C 0.880 175.334 174.600 -0.243 0.000 1.327 72 S CA -0.419 57.660 58.200 -0.201 0.000 0.984 72 S CB 1.140 64.244 63.200 -0.160 0.000 0.941 72 S HN 0.607 nan 8.310 nan 0.000 0.576 73 Q N 1.027 120.697 119.800 -0.217 0.000 2.096 73 Q HA -0.064 4.232 4.340 -0.074 0.000 0.204 73 Q C 2.282 178.053 176.000 -0.382 0.000 0.982 73 Q CA 2.314 57.901 55.803 -0.360 0.000 0.850 73 Q CB -1.248 27.320 28.738 -0.283 0.000 0.901 73 Q HN 0.908 nan 8.270 nan 0.000 0.422 74 A N -0.219 122.516 122.820 -0.142 0.000 1.883 74 A HA -0.179 4.096 4.320 -0.074 0.000 0.217 74 A C 1.891 179.431 177.584 -0.074 0.000 1.186 74 A CA 1.599 53.633 52.037 -0.004 0.000 0.624 74 A CB -0.730 18.293 19.000 0.038 0.000 0.822 74 A HN 0.422 nan 8.150 nan 0.000 0.444 75 L N -0.331 120.764 121.223 -0.213 0.000 2.093 75 L HA -0.070 4.225 4.340 -0.074 0.000 0.208 75 L C 2.283 178.972 176.870 -0.302 0.000 1.085 75 L CA 1.864 56.519 54.840 -0.308 0.000 0.755 75 L CB -0.810 40.975 42.059 -0.457 0.000 0.904 75 L HN 0.386 nan 8.230 nan 0.000 0.435 76 K N -1.626 118.572 120.400 -0.336 0.000 2.148 76 K HA -0.139 4.136 4.320 -0.074 0.000 0.204 76 K C 2.009 178.494 176.600 -0.193 0.000 1.050 76 K CA 1.036 57.135 56.287 -0.313 0.000 0.942 76 K CB -0.195 32.084 32.500 -0.369 0.000 0.724 76 K HN 0.090 nan 8.250 nan 0.000 0.446 77 F N 0.646 120.540 119.950 -0.094 0.000 2.146 77 F HA -0.138 4.344 4.527 -0.075 0.000 0.298 77 F C 2.246 178.004 175.800 -0.070 0.000 1.096 77 F CA 0.525 58.502 58.000 -0.039 0.000 1.275 77 F CB -0.889 38.102 39.000 -0.015 0.000 1.008 77 F HN -0.258 nan 8.300 nan 0.000 0.480 78 V N 0.117 120.030 119.914 -0.000 0.000 2.407 78 V HA -0.285 3.790 4.120 -0.074 0.000 0.248 78 V C 2.500 178.163 176.094 -0.718 0.000 1.055 78 V CA 1.863 63.908 62.300 -0.425 0.000 1.049 78 V CB -0.751 30.989 31.823 -0.138 0.000 0.662 78 V HN 0.210 nan 8.190 nan 0.000 0.455 79 R N 0.458 120.735 120.500 -0.371 0.000 2.170 79 R HA -0.213 4.083 4.340 -0.074 0.000 0.242 79 R C 1.819 177.947 176.300 -0.288 0.000 1.145 79 R CA 1.834 57.732 56.100 -0.337 0.000 0.984 79 R CB -0.414 29.732 30.300 -0.257 0.000 0.869 79 R HN 0.492 nan 8.270 nan 0.000 0.455 80 D N -0.549 119.763 120.400 -0.147 0.000 2.265 80 D HA -0.173 4.422 4.640 -0.074 0.000 0.208 80 D C 1.219 177.533 176.300 0.024 0.000 0.977 80 D CA 1.420 55.442 54.000 0.035 0.000 0.871 80 D CB 0.011 41.014 40.800 0.339 0.000 0.925 80 D HN 0.539 nan 8.370 nan 0.000 0.485 81 F N -2.217 117.741 119.950 0.013 0.000 2.778 81 F HA 0.539 5.021 4.527 -0.075 0.000 0.314 81 F C 1.837 177.689 175.800 0.087 0.000 1.073 81 F CA -0.268 57.736 58.000 0.007 0.000 1.218 81 F CB -0.226 38.718 39.000 -0.093 0.000 1.037 81 F HN -0.125 nan 8.300 nan 0.000 0.594 82 A N 1.073 123.707 122.820 -0.310 0.000 2.178 82 A HA 0.538 4.813 4.320 -0.074 0.000 0.211 82 A C 1.878 179.219 177.584 -0.404 0.000 1.157 82 A CA 0.740 52.697 52.037 -0.133 0.000 0.780 82 A CB -1.323 17.590 19.000 -0.145 0.000 0.828 82 A HN 0.808 nan 8.150 nan 0.000 0.476 83 G N 1.085 109.433 108.800 -0.753 0.000 2.582 83 G HA2 -0.357 3.559 3.960 -0.074 0.000 0.288 83 G HA3 -0.357 3.559 3.960 -0.074 0.000 0.288 83 G C 0.069 174.593 174.900 -0.627 0.000 1.247 83 G CA 0.477 44.831 45.100 -1.243 0.000 0.972 83 G HN 0.939 nan 8.290 nan 0.000 0.557 84 D N 1.349 121.440 120.400 -0.514 0.000 2.706 84 D HA 0.468 5.063 4.640 -0.074 0.000 0.236 84 D C 1.116 177.390 176.300 -0.043 0.000 1.231 84 D CA 0.736 54.634 54.000 -0.169 0.000 0.828 84 D CB -0.406 40.365 40.800 -0.048 0.000 1.015 84 D HN 0.831 nan 8.370 nan 0.000 0.484 85 G N -0.124 108.641 108.800 -0.058 0.000 2.683 85 G HA2 0.200 4.116 3.960 -0.074 0.000 0.260 85 G HA3 0.200 4.116 3.960 -0.074 0.000 0.260 85 G C 1.021 175.987 174.900 0.111 0.000 1.238 85 G CA -0.699 44.423 45.100 0.037 0.000 0.934 85 G HN 0.272 nan 8.290 nan 0.000 0.534 86 L N -0.956 120.365 121.223 0.162 0.000 2.141 86 L HA -0.037 4.259 4.340 -0.074 0.000 0.209 86 L C 2.453 179.549 176.870 0.376 0.000 1.094 86 L CA 0.842 55.868 54.840 0.311 0.000 0.763 86 L CB -0.296 41.925 42.059 0.270 0.000 0.908 86 L HN 0.527 nan 8.230 nan 0.000 0.437 87 F N 0.833 120.832 119.950 0.083 0.000 2.325 87 F HA -0.122 4.359 4.527 -0.076 0.000 0.299 87 F C 2.182 177.945 175.800 -0.063 0.000 1.090 87 F CA 1.528 59.544 58.000 0.026 0.000 1.392 87 F CB -0.097 38.916 39.000 0.021 0.000 1.053 87 F HN 0.043 nan 8.300 nan 0.000 0.521 88 T N -2.768 111.756 114.554 -0.051 0.000 3.182 88 T HA 0.328 4.634 4.350 -0.074 0.000 0.277 88 T C 0.426 174.948 174.700 -0.297 0.000 1.013 88 T CA -0.230 61.702 62.100 -0.280 0.000 0.900 88 T CB -0.323 68.396 68.868 -0.248 0.000 1.098 88 T HN -0.026 nan 8.240 nan 0.000 0.543 89 S N 1.129 116.729 115.700 -0.167 0.000 2.565 89 S HA 0.547 4.973 4.470 -0.074 0.000 0.290 89 S C -0.646 173.804 174.600 -0.251 0.000 1.150 89 S CA -0.962 57.160 58.200 -0.130 0.000 1.058 89 S CB 0.600 63.897 63.200 0.161 0.000 1.032 89 S HN 0.512 nan 8.310 nan 0.000 0.510 90 W N 1.317 122.497 121.300 -0.200 0.000 2.170 90 W HA 0.154 4.770 4.660 -0.073 0.000 0.336 90 W C 1.751 178.068 176.519 -0.337 0.000 1.283 90 W CA -0.254 56.898 57.345 -0.323 0.000 1.224 90 W CB -0.079 28.988 29.460 -0.656 0.000 1.132 90 W HN 0.630 nan 8.180 nan 0.000 0.571 91 T N 0.879 115.376 114.554 -0.095 0.000 2.803 91 T HA -0.264 4.041 4.350 -0.074 0.000 0.269 91 T C 1.406 176.161 174.700 0.092 0.000 1.052 91 T CA 1.826 63.721 62.100 -0.342 0.000 1.136 91 T CB -0.362 68.321 68.868 -0.310 0.000 0.864 91 T HN 0.476 nan 8.240 nan 0.000 0.467 92 H N 0.637 119.773 119.070 0.110 0.000 2.547 92 H HA 0.314 4.825 4.556 -0.075 0.000 0.266 92 H C 0.483 175.904 175.328 0.154 0.000 0.988 92 H CA -0.043 56.073 56.048 0.114 0.000 1.147 92 H CB -0.408 29.377 29.762 0.038 0.000 1.365 92 H HN 0.397 nan 8.280 nan 0.000 0.589 93 E N 2.232 122.477 120.200 0.074 0.000 2.316 93 E HA 0.008 4.313 4.350 -0.074 0.000 0.275 93 E C 1.146 177.866 176.600 0.199 0.000 1.029 93 E CA -0.259 56.213 56.400 0.120 0.000 0.871 93 E CB 1.640 31.421 29.700 0.136 0.000 1.022 93 E HN 0.292 nan 8.360 nan 0.000 0.418 94 K N 3.895 124.383 120.400 0.146 0.000 2.077 94 K HA -0.315 3.961 4.320 -0.074 0.000 0.213 94 K C 1.022 177.702 176.600 0.134 0.000 1.051 94 K CA 2.143 58.511 56.287 0.135 0.000 0.929 94 K CB -0.041 32.515 32.500 0.093 0.000 0.715 94 K HN 0.482 nan 8.250 nan 0.000 0.451 95 N N -0.828 117.947 118.700 0.125 0.000 2.396 95 N HA -0.144 4.552 4.740 -0.074 0.000 0.180 95 N C 1.328 176.898 175.510 0.100 0.000 1.028 95 N CA 0.713 53.821 53.050 0.097 0.000 0.893 95 N CB -0.107 38.434 38.487 0.090 0.000 0.967 95 N HN 0.367 nan 8.380 nan 0.000 0.440 96 W N 2.452 123.791 121.300 0.066 0.000 2.378 96 W HA -0.131 4.485 4.660 -0.075 0.000 0.313 96 W C 2.307 178.898 176.519 0.120 0.000 1.197 96 W CA 1.333 58.725 57.345 0.077 0.000 1.304 96 W CB -0.185 29.305 29.460 0.050 0.000 1.148 96 W HN -0.204 nan 8.180 nan 0.000 0.494 97 K N 1.017 121.483 120.400 0.111 0.000 2.057 97 K HA -0.147 4.129 4.320 -0.074 0.000 0.207 97 K C 1.952 178.469 176.600 -0.138 0.000 1.049 97 K CA 1.930 58.168 56.287 -0.081 0.000 0.931 97 K CB -0.538 32.094 32.500 0.221 0.000 0.714 97 K HN 0.121 nan 8.250 nan 0.000 0.440 98 K N -0.355 120.018 120.400 -0.045 0.000 2.009 98 K HA -0.118 4.158 4.320 -0.074 0.000 0.210 98 K C 2.119 178.672 176.600 -0.077 0.000 1.049 98 K CA 1.579 57.847 56.287 -0.032 0.000 0.929 98 K CB -0.326 32.179 32.500 0.008 0.000 0.714 98 K HN 0.209 nan 8.250 nan 0.000 0.440 99 A N 1.219 123.974 122.820 -0.109 0.000 1.930 99 A HA -0.206 4.070 4.320 -0.074 0.000 0.217 99 A C 2.085 179.579 177.584 -0.151 0.000 1.175 99 A CA 1.410 53.394 52.037 -0.087 0.000 0.627 99 A CB -0.797 18.174 19.000 -0.048 0.000 0.815 99 A HN 0.424 nan 8.150 nan 0.000 0.443 100 H N 0.401 119.175 119.070 -0.493 0.000 2.290 100 H HA -0.141 4.371 4.556 -0.075 0.000 0.298 100 H C 1.720 176.899 175.328 -0.249 0.000 1.087 100 H CA 1.977 57.701 56.048 -0.540 0.000 1.291 100 H CB -0.097 28.910 29.762 -1.258 0.000 1.369 100 H HN 0.398 nan 8.280 nan 0.000 0.492 101 N N 0.792 119.346 118.700 -0.243 0.000 2.120 101 N HA -0.111 4.584 4.740 -0.074 0.000 0.188 101 N C 2.352 177.786 175.510 -0.127 0.000 1.024 101 N CA 1.173 54.126 53.050 -0.161 0.000 0.852 101 N CB -0.365 38.098 38.487 -0.040 0.000 1.003 101 N HN 0.448 nan 8.380 nan 0.000 0.424 102 I N 0.172 120.693 120.570 -0.083 0.000 2.202 102 I HA -0.200 3.925 4.170 -0.074 0.000 0.242 102 I C 1.612 177.713 176.117 -0.026 0.000 1.091 102 I CA 0.773 62.053 61.300 -0.035 0.000 1.368 102 I CB -0.029 37.972 38.000 0.002 0.000 1.058 102 I HN 0.069 nan 8.210 nan 0.000 0.410 103 L N -0.079 121.140 121.223 -0.006 0.000 2.341 103 L HA -0.014 4.281 4.340 -0.074 0.000 0.214 103 L C 2.204 179.131 176.870 0.096 0.000 1.115 103 L CA 1.252 56.156 54.840 0.107 0.000 0.820 103 L CB -0.936 41.295 42.059 0.287 0.000 0.944 103 L HN 0.252 nan 8.230 nan 0.000 0.452 104 L N 0.894 122.078 121.223 -0.064 0.000 2.013 104 L HA -0.182 4.113 4.340 -0.074 0.000 0.212 104 L C -0.194 176.681 176.870 0.008 0.000 1.073 104 L CA 1.875 56.674 54.840 -0.068 0.000 0.753 104 L CB -1.334 40.576 42.059 -0.250 0.000 0.890 104 L HN 0.238 nan 8.230 nan 0.000 0.432 105 P HA -0.068 nan 4.420 nan 0.000 0.221 105 P C 1.429 178.661 177.300 -0.113 0.000 1.150 105 P CA 1.065 64.127 63.100 -0.063 0.000 0.800 105 P CB 0.024 31.675 31.700 -0.082 0.000 0.787 106 S N -1.262 114.327 115.700 -0.186 0.000 2.547 106 S HA 0.015 4.441 4.470 -0.074 0.000 0.235 106 S C 0.940 175.366 174.600 -0.290 0.000 0.980 106 S CA 0.695 58.679 58.200 -0.359 0.000 0.941 106 S CB -0.785 62.091 63.200 -0.540 0.000 0.763 106 S HN 0.112 nan 8.310 nan 0.000 0.532 107 F N 1.493 121.441 119.950 -0.003 0.000 2.682 107 F HA 0.258 4.740 4.527 -0.074 0.000 0.308 107 F C 1.352 177.182 175.800 0.051 0.000 1.093 107 F CA -0.702 57.325 58.000 0.045 0.000 1.244 107 F CB -0.057 38.919 39.000 -0.039 0.000 1.052 107 F HN 0.026 nan 8.300 nan 0.000 0.573 108 S N -0.377 115.407 115.700 0.141 0.000 2.580 108 S HA -0.040 4.385 4.470 -0.074 0.000 0.266 108 S C 1.399 176.056 174.600 0.094 0.000 1.354 108 S CA -0.337 57.918 58.200 0.091 0.000 1.008 108 S CB 0.827 64.041 63.200 0.025 0.000 0.898 108 S HN 0.279 nan 8.310 nan 0.000 0.555 109 Q N 0.630 120.481 119.800 0.085 0.000 2.096 109 Q HA -0.178 4.117 4.340 -0.074 0.000 0.204 109 Q C 2.142 178.177 176.000 0.059 0.000 0.982 109 Q CA 2.042 57.906 55.803 0.102 0.000 0.850 109 Q CB -0.494 28.310 28.738 0.109 0.000 0.901 109 Q HN 0.769 nan 8.270 nan 0.000 0.422 110 Q N -0.482 119.316 119.800 -0.003 0.000 2.135 110 Q HA -0.123 4.173 4.340 -0.074 0.000 0.204 110 Q C 1.994 177.876 176.000 -0.197 0.000 0.981 110 Q CA 1.584 57.325 55.803 -0.102 0.000 0.856 110 Q CB -0.596 28.088 28.738 -0.090 0.000 0.902 110 Q HN 0.538 nan 8.270 nan 0.000 0.425 111 A N 0.596 123.324 122.820 -0.152 0.000 2.070 111 A HA -0.132 4.143 4.320 -0.074 0.000 0.220 111 A C 1.987 179.359 177.584 -0.352 0.000 1.159 111 A CA 1.055 52.936 52.037 -0.259 0.000 0.656 111 A CB -0.312 18.591 19.000 -0.160 0.000 0.800 111 A HN 0.204 nan 8.150 nan 0.000 0.453 112 M N -0.099 119.411 119.600 -0.149 0.000 2.279 112 M HA -0.117 4.318 4.480 -0.074 0.000 0.264 112 M C 1.699 177.828 176.300 -0.285 0.000 1.062 112 M CA 1.324 56.556 55.300 -0.113 0.000 1.099 112 M CB -1.136 31.394 32.600 -0.117 0.000 1.394 112 M HN 0.429 nan 8.290 nan 0.000 0.426 113 K N -0.159 119.918 120.400 -0.538 0.000 2.063 113 K HA -0.098 4.177 4.320 -0.074 0.000 0.208 113 K C 2.081 178.481 176.600 -0.334 0.000 1.048 113 K CA 1.450 57.349 56.287 -0.647 0.000 0.928 113 K CB -0.583 31.459 32.500 -0.763 0.000 0.713 113 K HN 0.481 nan 8.250 nan 0.000 0.442 114 G N -0.262 108.294 108.800 -0.407 0.000 2.484 114 G HA2 -0.174 3.742 3.960 -0.074 0.000 0.218 114 G HA3 -0.174 3.742 3.960 -0.074 0.000 0.218 114 G C 0.833 175.547 174.900 -0.310 0.000 1.130 114 G CA 0.398 45.280 45.100 -0.364 0.000 0.784 114 G HN 0.236 nan 8.290 nan 0.000 0.543 115 Y N -0.809 119.486 120.300 -0.009 0.000 2.523 115 Y HA 0.160 4.666 4.550 -0.074 0.000 0.279 115 Y C 2.279 178.189 175.900 0.018 0.000 1.139 115 Y CA -0.343 57.763 58.100 0.011 0.000 1.296 115 Y CB -0.593 37.871 38.460 0.008 0.000 1.045 115 Y HN 0.317 nan 8.280 nan 0.000 0.538 116 H N 0.512 119.622 119.070 0.067 0.000 2.319 116 H HA -0.198 4.313 4.556 -0.074 0.000 0.299 116 H C 2.172 177.570 175.328 0.117 0.000 1.092 116 H CA 1.580 57.712 56.048 0.140 0.000 1.302 116 H CB 0.034 29.914 29.762 0.197 0.000 1.373 116 H HN 0.348 nan 8.280 nan 0.000 0.497 117 A N 1.239 124.134 122.820 0.125 0.000 1.908 117 A HA -0.182 4.093 4.320 -0.074 0.000 0.218 117 A C 2.533 180.115 177.584 -0.004 0.000 1.181 117 A CA 1.860 53.927 52.037 0.051 0.000 0.627 117 A CB -0.478 18.564 19.000 0.069 0.000 0.818 117 A HN 0.361 nan 8.150 nan 0.000 0.445 118 M N -0.894 118.726 119.600 0.032 0.000 2.254 118 M HA -0.022 4.414 4.480 -0.074 0.000 0.265 118 M C 2.251 178.556 176.300 0.008 0.000 1.066 118 M CA 1.211 56.529 55.300 0.030 0.000 1.123 118 M CB -1.233 31.409 32.600 0.069 0.000 1.388 118 M HN 0.471 nan 8.290 nan 0.000 0.425 119 M N -0.751 118.838 119.600 -0.018 0.000 2.080 119 M HA -0.196 4.239 4.480 -0.074 0.000 0.260 119 M C 2.199 178.440 176.300 -0.099 0.000 1.068 119 M CA 1.359 56.622 55.300 -0.062 0.000 1.109 119 M CB -0.815 31.728 32.600 -0.095 0.000 1.342 119 M HN 0.037 nan 8.290 nan 0.000 0.405 120 V N 0.782 120.583 119.914 -0.189 0.000 2.392 120 V HA -0.294 3.782 4.120 -0.074 0.000 0.249 120 V C 2.236 178.290 176.094 -0.066 0.000 1.059 120 V CA 2.105 64.312 62.300 -0.154 0.000 1.051 120 V CB -0.806 30.908 31.823 -0.182 0.000 0.658 120 V HN 0.537 nan 8.190 nan 0.000 0.455 121 D N 0.410 120.787 120.400 -0.038 0.000 2.106 121 D HA -0.205 4.390 4.640 -0.074 0.000 0.191 121 D C 2.019 178.326 176.300 0.012 0.000 0.997 121 D CA 1.823 55.818 54.000 -0.008 0.000 0.834 121 D CB -0.026 40.776 40.800 0.003 0.000 0.956 121 D HN 0.330 nan 8.370 nan 0.000 0.448 122 I N 1.244 121.837 120.570 0.038 0.000 2.394 122 I HA -0.132 3.994 4.170 -0.074 0.000 0.251 122 I C 2.685 178.826 176.117 0.040 0.000 1.136 122 I CA 0.750 62.109 61.300 0.100 0.000 1.425 122 I CB -1.672 36.418 38.000 0.150 0.000 1.079 122 I HN -0.013 nan 8.210 nan 0.000 0.425 123 A N 0.783 123.592 122.820 -0.018 0.000 1.930 123 A HA -0.098 4.177 4.320 -0.074 0.000 0.217 123 A C 2.551 180.053 177.584 -0.137 0.000 1.175 123 A CA 1.415 53.409 52.037 -0.070 0.000 0.627 123 A CB -0.850 18.112 19.000 -0.063 0.000 0.815 123 A HN 0.231 nan 8.150 nan 0.000 0.443 124 V N 0.154 120.002 119.914 -0.110 0.000 2.427 124 V HA -0.306 3.769 4.120 -0.074 0.000 0.248 124 V C 2.619 178.594 176.094 -0.198 0.000 1.051 124 V CA 2.180 64.397 62.300 -0.139 0.000 1.048 124 V CB -0.874 30.896 31.823 -0.090 0.000 0.666 124 V HN 0.641 nan 8.190 nan 0.000 0.456 125 Q N -0.658 119.035 119.800 -0.178 0.000 2.084 125 Q HA -0.187 4.108 4.340 -0.074 0.000 0.202 125 Q C 2.348 177.945 176.000 -0.671 0.000 0.978 125 Q CA 1.449 57.081 55.803 -0.286 0.000 0.844 125 Q CB -0.327 28.371 28.738 -0.067 0.000 0.898 125 Q HN 0.485 nan 8.270 nan 0.000 0.426 126 L N 0.770 121.542 121.223 -0.750 0.000 2.017 126 L HA -0.135 4.160 4.340 -0.074 0.000 0.208 126 L C 2.132 178.469 176.870 -0.890 0.000 1.073 126 L CA 1.609 55.805 54.840 -1.074 0.000 0.745 126 L CB -0.732 40.901 42.059 -0.710 0.000 0.894 126 L HN 0.086 nan 8.230 nan 0.000 0.432 127 V N 0.000 119.604 119.914 -0.517 0.000 2.427 127 V HA -0.256 3.820 4.120 -0.074 0.000 0.248 127 V C 2.849 178.885 176.094 -0.096 0.000 1.051 127 V CA 1.583 63.750 62.300 -0.222 0.000 1.048 127 V CB -0.662 31.069 31.823 -0.153 0.000 0.666 127 V HN 0.477 nan 8.190 nan 0.000 0.456 128 Q N -0.587 119.086 119.800 -0.212 0.000 2.084 128 Q HA -0.231 4.065 4.340 -0.074 0.000 0.202 128 Q C 2.379 178.301 176.000 -0.130 0.000 0.978 128 Q CA 1.813 57.530 55.803 -0.144 0.000 0.844 128 Q CB -0.484 28.154 28.738 -0.167 0.000 0.898 128 Q HN 0.791 nan 8.270 nan 0.000 0.426 129 K N -0.890 119.348 120.400 -0.271 0.000 2.020 129 K HA -0.207 4.069 4.320 -0.074 0.000 0.212 129 K C 1.866 178.505 176.600 0.066 0.000 1.050 129 K CA 1.995 58.180 56.287 -0.171 0.000 0.929 129 K CB -0.213 32.100 32.500 -0.311 0.000 0.714 129 K HN 0.420 nan 8.250 nan 0.000 0.443 130 W N 1.750 122.937 121.300 -0.189 0.000 2.402 130 W HA -0.058 4.558 4.660 -0.073 0.000 0.286 130 W C 1.932 178.417 176.519 -0.056 0.000 1.221 130 W CA 0.403 57.604 57.345 -0.239 0.000 1.257 130 W CB -0.636 28.473 29.460 -0.585 0.000 1.120 130 W HN 0.223 nan 8.180 nan 0.000 0.551 131 E N 0.066 120.485 120.200 0.365 0.000 2.204 131 E HA -0.159 4.146 4.350 -0.074 0.000 0.195 131 E C 1.767 178.442 176.600 0.124 0.000 0.990 131 E CA 1.037 57.613 56.400 0.292 0.000 0.821 131 E CB -0.275 29.515 29.700 0.150 0.000 0.750 131 E HN 0.380 nan 8.360 nan 0.000 0.477 132 R N -0.044 120.498 120.500 0.071 0.000 2.334 132 R HA 0.099 4.395 4.340 -0.074 0.000 0.216 132 R C 0.032 176.333 176.300 0.002 0.000 0.905 132 R CA -0.355 55.756 56.100 0.019 0.000 1.064 132 R CB 0.322 30.616 30.300 -0.011 0.000 1.046 132 R HN -0.055 nan 8.270 nan 0.000 0.508 133 L N 1.934 123.156 121.223 -0.000 0.000 2.456 133 L HA 0.025 4.320 4.340 -0.074 0.000 0.272 133 L C 0.396 177.240 176.870 -0.043 0.000 1.189 133 L CA 0.262 55.074 54.840 -0.046 0.000 0.846 133 L CB 0.128 42.126 42.059 -0.103 0.000 1.111 133 L HN 0.113 nan 8.230 nan 0.000 0.475 134 N N 1.966 120.636 118.700 -0.049 0.000 2.399 134 N HA 0.115 4.810 4.740 -0.074 0.000 0.250 134 N C 1.029 176.506 175.510 -0.056 0.000 1.272 134 N CA 0.358 53.383 53.050 -0.042 0.000 0.928 134 N CB 0.610 39.076 38.487 -0.035 0.000 1.158 134 N HN 0.702 nan 8.380 nan 0.000 0.463 135 A N 0.977 123.770 122.820 -0.044 0.000 1.915 135 A HA -0.265 4.010 4.320 -0.074 0.000 0.220 135 A C 1.534 179.083 177.584 -0.058 0.000 1.198 135 A CA 2.631 54.639 52.037 -0.049 0.000 0.647 135 A CB -1.528 17.452 19.000 -0.033 0.000 0.825 135 A HN 0.859 nan 8.150 nan 0.000 0.456 136 D N 0.014 120.387 120.400 -0.044 0.000 2.504 136 D HA 0.443 5.039 4.640 -0.074 0.000 0.243 136 D C 0.181 176.459 176.300 -0.037 0.000 1.203 136 D CA 0.479 54.460 54.000 -0.032 0.000 0.847 136 D CB -0.369 40.422 40.800 -0.015 0.000 0.973 136 D HN 0.760 nan 8.370 nan 0.000 0.490 137 E N -0.352 119.800 120.200 -0.080 0.000 2.343 137 E HA 0.493 4.799 4.350 -0.074 0.000 0.270 137 E C -0.315 176.184 176.600 -0.170 0.000 0.895 137 E CA -0.879 55.445 56.400 -0.126 0.000 0.767 137 E CB 2.112 31.717 29.700 -0.157 0.000 1.248 137 E HN 0.631 nan 8.360 nan 0.000 0.440 138 H N 0.339 119.273 119.070 -0.227 0.000 2.869 138 H HA 0.627 5.140 4.556 -0.071 0.000 0.342 138 H C -0.886 174.253 175.328 -0.315 0.000 1.250 138 H CA -1.050 54.798 56.048 -0.334 0.000 1.217 138 H CB 0.999 30.582 29.762 -0.299 0.000 1.917 138 H HN 0.350 nan 8.280 nan 0.000 0.586 139 I N 0.972 121.372 120.570 -0.283 0.000 2.433 139 I HA 0.127 4.253 4.170 -0.074 0.000 0.292 139 I C -0.345 175.657 176.117 -0.192 0.000 1.001 139 I CA -0.548 60.500 61.300 -0.420 0.000 1.119 139 I CB 2.058 39.547 38.000 -0.852 0.000 1.289 139 I HN 0.490 nan 8.210 nan 0.000 0.438 140 E N 5.395 125.524 120.200 -0.119 0.000 2.044 140 E HA 0.155 4.460 4.350 -0.074 0.000 0.282 140 E C 0.471 177.032 176.600 -0.066 0.000 1.031 140 E CA -0.289 56.071 56.400 -0.066 0.000 0.824 140 E CB 1.647 31.343 29.700 -0.006 0.000 1.076 140 E HN 0.422 nan 8.360 nan 0.000 0.395 141 V N 5.413 125.220 119.914 -0.178 0.000 2.255 141 V HA -0.124 3.951 4.120 -0.074 0.000 0.243 141 V C -0.949 175.167 176.094 0.037 0.000 1.038 141 V CA 1.322 63.560 62.300 -0.104 0.000 1.008 141 V CB -1.088 30.537 31.823 -0.330 0.000 0.645 141 V HN 0.586 nan 8.190 nan 0.000 0.449 142 P HA -0.132 nan 4.420 nan 0.000 0.218 142 P C 1.301 178.627 177.300 0.042 0.000 1.149 142 P CA 1.346 64.452 63.100 0.010 0.000 0.817 142 P CB 0.100 31.770 31.700 -0.050 0.000 0.785 143 E N -0.068 120.158 120.200 0.043 0.000 2.051 143 E HA -0.157 4.149 4.350 -0.074 0.000 0.192 143 E C 1.873 178.541 176.600 0.113 0.000 0.991 143 E CA 1.269 57.705 56.400 0.061 0.000 0.799 143 E CB -0.838 28.891 29.700 0.049 0.000 0.748 143 E HN 0.185 nan 8.360 nan 0.000 0.449 144 D N -0.680 119.834 120.400 0.189 0.000 2.178 144 D HA -0.079 4.516 4.640 -0.074 0.000 0.202 144 D C 1.674 178.143 176.300 0.282 0.000 0.974 144 D CA 0.734 54.931 54.000 0.328 0.000 0.841 144 D CB 0.025 41.129 40.800 0.507 0.000 0.953 144 D HN 0.100 nan 8.370 nan 0.000 0.478 145 M N 0.048 119.775 119.600 0.212 0.000 2.175 145 M HA -0.067 4.368 4.480 -0.074 0.000 0.264 145 M C 2.066 178.451 176.300 0.141 0.000 1.063 145 M CA 1.044 56.447 55.300 0.173 0.000 1.119 145 M CB -1.145 31.541 32.600 0.143 0.000 1.377 145 M HN -0.082 nan 8.290 nan 0.000 0.415 146 T N 0.057 114.676 114.554 0.109 0.000 2.857 146 T HA -0.055 4.251 4.350 -0.074 0.000 0.266 146 T C 2.030 176.766 174.700 0.061 0.000 1.048 146 T CA 0.952 63.113 62.100 0.101 0.000 1.139 146 T CB -0.036 68.885 68.868 0.090 0.000 0.874 146 T HN 0.345 nan 8.240 nan 0.000 0.455 147 R N 0.370 120.858 120.500 -0.020 0.000 2.073 147 R HA -0.028 4.267 4.340 -0.074 0.000 0.234 147 R C 2.449 178.618 176.300 -0.220 0.000 1.134 147 R CA 1.213 57.160 56.100 -0.256 0.000 0.952 147 R CB -0.641 29.292 30.300 -0.612 0.000 0.850 147 R HN 0.298 nan 8.270 nan 0.000 0.433 148 L N 0.867 122.114 121.223 0.041 0.000 1.971 148 L HA -0.231 4.064 4.340 -0.074 0.000 0.215 148 L C 2.436 179.407 176.870 0.169 0.000 1.072 148 L CA 2.531 57.493 54.840 0.204 0.000 0.758 148 L CB -0.772 41.443 42.059 0.261 0.000 0.889 148 L HN 0.306 nan 8.230 nan 0.000 0.433 149 T N -2.369 112.289 114.554 0.174 0.000 2.777 149 T HA -0.159 4.147 4.350 -0.074 0.000 0.266 149 T C 2.007 176.856 174.700 0.250 0.000 1.040 149 T CA 1.502 63.736 62.100 0.224 0.000 1.141 149 T CB -0.918 68.083 68.868 0.222 0.000 0.868 149 T HN 0.397 nan 8.240 nan 0.000 0.444 150 L N 1.068 122.417 121.223 0.210 0.000 2.012 150 L HA -0.130 4.166 4.340 -0.074 0.000 0.210 150 L C 2.695 179.770 176.870 0.342 0.000 1.073 150 L CA 1.925 56.894 54.840 0.215 0.000 0.748 150 L CB -0.665 41.420 42.059 0.043 0.000 0.891 150 L HN 0.214 nan 8.230 nan 0.000 0.431 151 D N -0.999 119.556 120.400 0.258 0.000 2.117 151 D HA -0.139 4.456 4.640 -0.074 0.000 0.198 151 D C 2.193 178.614 176.300 0.202 0.000 0.982 151 D CA 1.451 55.611 54.000 0.267 0.000 0.828 151 D CB -0.172 40.709 40.800 0.134 0.000 0.967 151 D HN 0.206 nan 8.370 nan 0.000 0.464 152 T N 0.469 115.151 114.554 0.214 0.000 2.746 152 T HA -0.089 4.217 4.350 -0.074 0.000 0.267 152 T C 2.115 176.996 174.700 0.301 0.000 1.039 152 T CA 0.689 62.924 62.100 0.226 0.000 1.142 152 T CB -0.221 68.789 68.868 0.237 0.000 0.866 152 T HN 0.161 nan 8.240 nan 0.000 0.444 153 I N 1.068 121.838 120.570 0.335 0.000 2.394 153 I HA -0.047 4.078 4.170 -0.074 0.000 0.251 153 I C 2.840 179.128 176.117 0.284 0.000 1.136 153 I CA 0.994 62.464 61.300 0.283 0.000 1.425 153 I CB -0.627 37.517 38.000 0.241 0.000 1.079 153 I HN 0.300 nan 8.210 nan 0.000 0.425 154 G N 0.940 109.918 108.800 0.296 0.000 2.421 154 G HA2 -0.201 3.714 3.960 -0.074 0.000 0.216 154 G HA3 -0.201 3.714 3.960 -0.074 0.000 0.216 154 G C 1.711 176.479 174.900 -0.221 0.000 1.171 154 G CA 0.422 45.544 45.100 0.036 0.000 0.775 154 G HN 0.240 nan 8.290 nan 0.000 0.543 155 L N -0.041 121.113 121.223 -0.114 0.000 2.005 155 L HA -0.080 4.215 4.340 -0.074 0.000 0.207 155 L C 2.955 179.827 176.870 0.003 0.000 1.072 155 L CA 1.153 55.927 54.840 -0.111 0.000 0.744 155 L CB -0.263 41.767 42.059 -0.048 0.000 0.895 155 L HN 0.288 nan 8.230 nan 0.000 0.433 156 C N -0.611 118.752 119.300 0.105 0.000 2.446 156 C HA -0.016 4.399 4.460 -0.074 0.000 0.279 156 C C 2.678 177.702 174.990 0.056 0.000 1.366 156 C CA 0.579 59.675 59.018 0.130 0.000 1.763 156 C CB -1.421 26.452 27.740 0.222 0.000 1.929 156 C HN 0.712 nan 8.230 nan 0.000 0.509 157 G N 0.334 109.209 108.800 0.125 0.000 2.411 157 G HA2 0.050 3.965 3.960 -0.074 0.000 0.213 157 G HA3 0.050 3.965 3.960 -0.074 0.000 0.213 157 G C 0.825 175.946 174.900 0.368 0.000 1.166 157 G CA 1.100 46.339 45.100 0.230 0.000 0.802 157 G HN 0.613 nan 8.290 nan 0.000 0.533 158 F N -1.982 117.967 119.950 -0.001 0.000 2.790 158 F HA 0.422 4.904 4.527 -0.075 0.000 0.347 158 F C -0.013 175.771 175.800 -0.026 0.000 1.252 158 F CA -1.553 56.434 58.000 -0.021 0.000 1.109 158 F CB -1.371 37.596 39.000 -0.055 0.000 1.205 158 F HN 0.147 nan 8.300 nan 0.000 0.510 159 N N 1.210 119.821 118.700 -0.148 0.000 2.727 159 N HA -0.310 4.385 4.740 -0.074 0.000 0.249 159 N C -1.119 174.182 175.510 -0.348 0.000 1.048 159 N CA 0.456 53.390 53.050 -0.195 0.000 0.714 159 N CB -0.755 37.680 38.487 -0.088 0.000 0.959 159 N HN 0.686 nan 8.380 nan 0.000 0.544 160 Y N 0.475 120.270 120.300 -0.842 0.000 2.393 160 Y HA 0.478 4.984 4.550 -0.075 0.000 0.341 160 Y C -0.109 175.278 175.900 -0.854 0.000 0.988 160 Y CA -0.829 56.694 58.100 -0.962 0.000 1.078 160 Y CB 0.993 38.452 38.460 -1.668 0.000 1.203 160 Y HN -0.020 nan 8.280 nan 0.000 0.453 161 R N 5.760 125.570 120.500 -1.151 0.000 2.215 161 R HA 0.210 4.506 4.340 -0.074 0.000 0.337 161 R C -0.189 175.692 176.300 -0.698 0.000 1.010 161 R CA -0.325 55.339 56.100 -0.727 0.000 0.871 161 R CB 0.317 30.344 30.300 -0.456 0.000 1.134 161 R HN 0.735 nan 8.270 nan 0.000 0.477 162 F N 1.156 120.956 119.950 -0.250 0.000 2.502 162 F HA -0.064 4.419 4.527 -0.073 0.000 0.298 162 F C 0.817 176.620 175.800 0.005 0.000 1.111 162 F CA 0.125 58.063 58.000 -0.103 0.000 1.445 162 F CB -0.140 38.826 39.000 -0.057 0.000 1.081 162 F HN 0.521 nan 8.300 nan 0.000 0.558 163 N N 0.132 118.910 118.700 0.131 0.000 2.716 163 N HA -0.211 4.485 4.740 -0.074 0.000 0.250 163 N C 1.085 176.739 175.510 0.241 0.000 1.033 163 N CA 0.863 54.033 53.050 0.201 0.000 0.727 163 N CB -1.370 37.152 38.487 0.058 0.000 0.950 163 N HN 0.180 nan 8.380 nan 0.000 0.541 164 S N -0.937 114.806 115.700 0.071 0.000 2.419 164 S HA -0.037 4.388 4.470 -0.074 0.000 0.233 164 S C 1.244 175.720 174.600 -0.206 0.000 1.016 164 S CA 0.658 58.791 58.200 -0.111 0.000 0.974 164 S CB -0.089 62.945 63.200 -0.278 0.000 0.786 164 S HN 0.430 nan 8.310 nan 0.000 0.492 165 F N -0.343 119.670 119.950 0.106 0.000 2.811 165 F HA 0.212 4.694 4.527 -0.076 0.000 0.301 165 F C 0.866 176.527 175.800 -0.231 0.000 1.151 165 F CA -0.216 57.745 58.000 -0.065 0.000 1.412 165 F CB -0.532 38.377 39.000 -0.152 0.000 1.113 165 F HN 0.222 nan 8.300 nan 0.000 0.579 166 Y N -0.327 120.060 120.300 0.144 0.000 2.485 166 Y HA 0.304 4.809 4.550 -0.074 0.000 0.260 166 Y C 0.521 176.462 175.900 0.069 0.000 1.173 166 Y CA -0.240 57.917 58.100 0.096 0.000 1.252 166 Y CB 0.119 38.620 38.460 0.068 0.000 1.123 166 Y HN -0.222 nan 8.280 nan 0.000 0.524 167 R N -0.607 119.988 120.500 0.158 0.000 2.725 167 R HA 0.241 4.537 4.340 -0.074 0.000 0.277 167 R C -0.291 176.050 176.300 0.069 0.000 0.987 167 R CA -0.607 55.559 56.100 0.109 0.000 0.901 167 R CB 1.658 32.020 30.300 0.103 0.000 1.207 167 R HN 0.050 nan 8.270 nan 0.000 0.463 168 D N 0.861 121.293 120.400 0.053 0.000 2.262 168 D HA -0.039 4.557 4.640 -0.074 0.000 0.212 168 D C -0.208 176.109 176.300 0.028 0.000 0.964 168 D CA 1.204 55.226 54.000 0.036 0.000 0.875 168 D CB 0.578 41.395 40.800 0.028 0.000 0.996 168 D HN 0.288 nan 8.370 nan 0.000 0.497 169 Q N 1.260 121.078 119.800 0.031 0.000 2.314 169 Q HA 0.319 4.615 4.340 -0.074 0.000 0.259 169 Q C -2.394 173.627 176.000 0.034 0.000 0.951 169 Q CA -1.632 54.185 55.803 0.023 0.000 0.909 169 Q CB 1.763 30.512 28.738 0.017 0.000 1.236 169 Q HN -0.034 nan 8.270 nan 0.000 0.444 170 P HA -0.053 nan 4.420 nan 0.000 0.270 170 P C -0.769 176.594 177.300 0.106 0.000 1.223 170 P CA -0.327 62.803 63.100 0.049 0.000 0.785 170 P CB 0.419 32.122 31.700 0.006 0.000 0.923 171 H N 3.314 122.422 119.070 0.064 0.000 3.152 171 H HA -0.071 4.440 4.556 -0.075 0.000 0.319 171 H C -1.039 174.350 175.328 0.101 0.000 0.994 171 H CA -0.469 55.661 56.048 0.137 0.000 1.370 171 H CB 0.402 30.339 29.762 0.292 0.000 1.322 171 H HN 0.335 nan 8.280 nan 0.000 0.590 172 P HA -0.203 nan 4.420 nan 0.000 0.222 172 P C 1.325 178.745 177.300 0.200 0.000 1.147 172 P CA 1.059 64.210 63.100 0.086 0.000 0.790 172 P CB -0.113 31.580 31.700 -0.011 0.000 0.780 173 F N 0.965 121.148 119.950 0.389 0.000 2.102 173 F HA -0.152 4.331 4.527 -0.075 0.000 0.298 173 F C 2.224 177.981 175.800 -0.071 0.000 1.105 173 F CA 1.395 59.489 58.000 0.156 0.000 1.239 173 F CB -0.812 38.309 39.000 0.201 0.000 0.991 173 F HN -0.287 nan 8.300 nan 0.000 0.474 174 I N -0.370 120.246 120.570 0.076 0.000 2.226 174 I HA -0.328 3.797 4.170 -0.074 0.000 0.245 174 I C 2.259 178.274 176.117 -0.171 0.000 1.100 174 I CA 1.767 62.974 61.300 -0.154 0.000 1.374 174 I CB -0.850 37.023 38.000 -0.212 0.000 1.057 174 I HN 0.163 nan 8.210 nan 0.000 0.413 175 T N 0.072 114.573 114.554 -0.088 0.000 2.684 175 T HA -0.175 4.131 4.350 -0.074 0.000 0.267 175 T C 2.102 176.707 174.700 -0.158 0.000 1.036 175 T CA 1.966 64.010 62.100 -0.093 0.000 1.148 175 T CB -0.205 68.635 68.868 -0.047 0.000 0.863 175 T HN 0.298 nan 8.240 nan 0.000 0.436 176 S N 0.962 116.535 115.700 -0.213 0.000 2.383 176 S HA 0.009 4.434 4.470 -0.074 0.000 0.227 176 S C 2.023 176.374 174.600 -0.415 0.000 1.026 176 S CA 1.016 59.045 58.200 -0.285 0.000 0.981 176 S CB -0.364 62.654 63.200 -0.303 0.000 0.818 176 S HN 0.437 nan 8.310 nan 0.000 0.472 177 M N 1.348 120.614 119.600 -0.556 0.000 2.086 177 M HA -0.103 4.332 4.480 -0.074 0.000 0.261 177 M C 1.909 177.976 176.300 -0.388 0.000 1.067 177 M CA 1.528 56.472 55.300 -0.594 0.000 1.116 177 M CB -0.301 31.915 32.600 -0.639 0.000 1.348 177 M HN 0.157 nan 8.290 nan 0.000 0.407 178 V N 0.429 120.186 119.914 -0.261 0.000 2.295 178 V HA -0.278 3.798 4.120 -0.074 0.000 0.246 178 V C 2.455 178.492 176.094 -0.094 0.000 1.049 178 V CA 2.194 64.419 62.300 -0.125 0.000 1.024 178 V CB -0.907 30.874 31.823 -0.070 0.000 0.648 178 V HN 0.531 nan 8.190 nan 0.000 0.447 179 R N -0.059 120.372 120.500 -0.115 0.000 2.073 179 R HA -0.171 4.124 4.340 -0.074 0.000 0.234 179 R C 2.371 178.646 176.300 -0.043 0.000 1.134 179 R CA 1.680 57.740 56.100 -0.068 0.000 0.952 179 R CB -0.544 29.715 30.300 -0.069 0.000 0.850 179 R HN 0.504 nan 8.270 nan 0.000 0.433 180 A N 0.840 123.568 122.820 -0.154 0.000 1.883 180 A HA -0.203 4.072 4.320 -0.074 0.000 0.217 180 A C 2.018 179.599 177.584 -0.004 0.000 1.186 180 A CA 1.399 53.352 52.037 -0.141 0.000 0.624 180 A CB -0.690 17.852 19.000 -0.762 0.000 0.822 180 A HN 0.355 nan 8.150 nan 0.000 0.444 181 L N 0.448 121.593 121.223 -0.130 0.000 2.046 181 L HA -0.087 4.209 4.340 -0.074 0.000 0.208 181 L C 2.463 179.431 176.870 0.163 0.000 1.077 181 L CA 2.803 57.738 54.840 0.159 0.000 0.747 181 L CB -1.148 41.008 42.059 0.160 0.000 0.896 181 L HN 0.584 nan 8.230 nan 0.000 0.432 182 D N -1.476 118.968 120.400 0.074 0.000 2.117 182 D HA -0.249 4.347 4.640 -0.074 0.000 0.198 182 D C 1.961 178.264 176.300 0.005 0.000 0.982 182 D CA 1.173 55.200 54.000 0.044 0.000 0.828 182 D CB -0.459 40.351 40.800 0.017 0.000 0.967 182 D HN 0.516 nan 8.370 nan 0.000 0.464 183 E N 0.438 120.633 120.200 -0.008 0.000 2.077 183 E HA 0.018 4.323 4.350 -0.074 0.000 0.193 183 E C 2.191 178.631 176.600 -0.267 0.000 0.989 183 E CA 1.809 58.116 56.400 -0.156 0.000 0.800 183 E CB -0.503 29.094 29.700 -0.171 0.000 0.746 183 E HN 0.444 nan 8.360 nan 0.000 0.452 184 A N 0.268 123.052 122.820 -0.059 0.000 1.933 184 A HA -0.144 4.131 4.320 -0.074 0.000 0.218 184 A C 2.166 179.741 177.584 -0.015 0.000 1.175 184 A CA 1.824 53.847 52.037 -0.023 0.000 0.628 184 A CB -0.425 18.834 19.000 0.432 0.000 0.814 184 A HN 0.287 nan 8.150 nan 0.000 0.444 185 M N 0.085 119.720 119.600 0.059 0.000 2.193 185 M HA -0.044 4.392 4.480 -0.074 0.000 0.265 185 M C 1.456 177.751 176.300 -0.008 0.000 1.071 185 M CA 0.975 56.316 55.300 0.070 0.000 1.140 185 M CB -1.554 31.101 32.600 0.092 0.000 1.369 185 M HN 0.376 nan 8.290 nan 0.000 0.423 186 N N 1.024 119.685 118.700 -0.066 0.000 2.272 186 N HA -0.138 4.557 4.740 -0.074 0.000 0.185 186 N C 1.441 176.859 175.510 -0.153 0.000 1.014 186 N CA 0.978 53.972 53.050 -0.093 0.000 0.870 186 N CB -0.332 38.097 38.487 -0.097 0.000 0.975 186 N HN 0.441 nan 8.380 nan 0.000 0.433 187 K N -0.120 120.098 120.400 -0.303 0.000 2.280 187 K HA -0.059 4.217 4.320 -0.074 0.000 0.202 187 K C 0.493 177.004 176.600 -0.148 0.000 1.047 187 K CA 0.286 56.299 56.287 -0.456 0.000 0.942 187 K CB 0.067 31.839 32.500 -1.214 0.000 0.739 187 K HN 0.018 nan 8.250 nan 0.000 0.457 202 K N 1.829 122.237 120.400 0.013 0.000 2.097 202 K HA 0.042 4.317 4.320 -0.074 0.000 0.206 202 K C 2.038 178.706 176.600 0.112 0.000 1.049 202 K CA 1.029 57.356 56.287 0.066 0.000 0.933 202 K CB 0.174 32.696 32.500 0.036 0.000 0.717 202 K HN 0.099 nan 8.250 nan 0.000 0.442 203 R N 1.019 121.558 120.500 0.065 0.000 2.066 203 R HA -0.175 4.120 4.340 -0.074 0.000 0.232 203 R C 2.304 178.639 176.300 0.058 0.000 1.131 203 R CA 1.664 57.795 56.100 0.053 0.000 0.955 203 R CB -0.037 30.280 30.300 0.028 0.000 0.851 203 R HN 0.068 nan 8.270 nan 0.000 0.432 204 Q N -0.062 119.774 119.800 0.060 0.000 2.124 204 Q HA -0.159 4.136 4.340 -0.074 0.000 0.202 204 Q C 1.689 177.743 176.000 0.091 0.000 0.977 204 Q CA 1.589 57.422 55.803 0.050 0.000 0.850 204 Q CB -0.462 28.298 28.738 0.037 0.000 0.901 204 Q HN 0.347 nan 8.270 nan 0.000 0.429 205 F N 0.392 120.317 119.950 -0.041 0.000 2.134 205 F HA -0.178 4.305 4.527 -0.074 0.000 0.299 205 F C 1.993 177.780 175.800 -0.021 0.000 1.097 205 F CA 1.530 59.508 58.000 -0.038 0.000 1.264 205 F CB -0.118 38.873 39.000 -0.015 0.000 1.001 205 F HN 0.146 nan 8.300 nan 0.000 0.479 206 Q N 0.126 119.949 119.800 0.039 0.000 2.123 206 Q HA -0.209 4.086 4.340 -0.074 0.000 0.199 206 Q C 2.262 178.215 176.000 -0.078 0.000 0.966 206 Q CA 1.589 57.364 55.803 -0.046 0.000 0.845 206 Q CB -0.637 28.118 28.738 0.028 0.000 0.907 206 Q HN 0.614 nan 8.270 nan 0.000 0.439 207 E N 0.547 120.719 120.200 -0.048 0.000 2.106 207 E HA -0.184 4.121 4.350 -0.074 0.000 0.192 207 E C 0.962 177.500 176.600 -0.104 0.000 0.984 207 E CA 1.064 57.430 56.400 -0.056 0.000 0.806 207 E CB 0.252 29.933 29.700 -0.032 0.000 0.750 207 E HN 0.214 nan 8.360 nan 0.000 0.458 208 D N 0.386 120.698 120.400 -0.148 0.000 2.137 208 D HA -0.080 4.515 4.640 -0.074 0.000 0.202 208 D C 2.089 178.208 176.300 -0.302 0.000 0.970 208 D CA 0.625 54.492 54.000 -0.223 0.000 0.837 208 D CB -0.152 40.505 40.800 -0.237 0.000 0.981 208 D HN 0.272 nan 8.370 nan 0.000 0.475 209 I N 0.945 121.306 120.570 -0.347 0.000 2.145 209 I HA -0.339 3.787 4.170 -0.074 0.000 0.244 209 I C 2.550 178.575 176.117 -0.153 0.000 1.075 209 I CA 1.325 62.461 61.300 -0.274 0.000 1.332 209 I CB -0.163 37.667 38.000 -0.282 0.000 1.033 209 I HN -0.063 nan 8.210 nan 0.000 0.410 210 K N 0.321 120.649 120.400 -0.119 0.000 2.097 210 K HA -0.078 4.197 4.320 -0.074 0.000 0.205 210 K C 1.903 178.469 176.600 -0.057 0.000 1.050 210 K CA 1.232 57.478 56.287 -0.069 0.000 0.938 210 K CB -0.586 31.884 32.500 -0.048 0.000 0.718 210 K HN 0.287 nan 8.250 nan 0.000 0.442 211 V N 1.202 121.067 119.914 -0.081 0.000 2.407 211 V HA -0.216 3.859 4.120 -0.074 0.000 0.248 211 V C 2.494 178.581 176.094 -0.012 0.000 1.055 211 V CA 2.347 64.621 62.300 -0.043 0.000 1.049 211 V CB -0.455 31.325 31.823 -0.073 0.000 0.662 211 V HN 0.474 nan 8.190 nan 0.000 0.455 212 M N -0.050 119.471 119.600 -0.132 0.000 2.064 212 M HA -0.150 4.286 4.480 -0.074 0.000 0.260 212 M C 2.220 178.581 176.300 0.103 0.000 1.073 212 M CA 1.888 57.145 55.300 -0.072 0.000 1.124 212 M CB -0.712 31.710 32.600 -0.297 0.000 1.326 212 M HN 0.376 nan 8.290 nan 0.000 0.410 213 N N 0.796 119.496 118.700 -0.001 0.000 2.104 213 N HA -0.170 4.526 4.740 -0.074 0.000 0.190 213 N C 1.222 176.719 175.510 -0.021 0.000 1.024 213 N CA 1.467 54.496 53.050 -0.034 0.000 0.853 213 N CB -0.817 37.629 38.487 -0.068 0.000 1.008 213 N HN 0.319 nan 8.380 nan 0.000 0.424 214 D N 0.794 121.195 120.400 0.002 0.000 2.104 214 D HA -0.119 4.477 4.640 -0.074 0.000 0.194 214 D C 2.101 178.414 176.300 0.022 0.000 0.994 214 D CA 0.499 54.504 54.000 0.008 0.000 0.830 214 D CB -0.449 40.362 40.800 0.018 0.000 0.959 214 D HN 0.130 nan 8.370 nan 0.000 0.452 215 L N 0.526 121.793 121.223 0.073 0.000 1.994 215 L HA -0.147 4.149 4.340 -0.074 0.000 0.208 215 L C 2.242 179.086 176.870 -0.043 0.000 1.071 215 L CA 1.424 56.291 54.840 0.046 0.000 0.745 215 L CB -0.474 41.669 42.059 0.140 0.000 0.892 215 L HN -0.105 nan 8.230 nan 0.000 0.431 216 V N -0.078 119.806 119.914 -0.050 0.000 2.358 216 V HA -0.242 3.833 4.120 -0.074 0.000 0.246 216 V C 2.270 178.284 176.094 -0.134 0.000 1.047 216 V CA 1.768 63.959 62.300 -0.183 0.000 1.035 216 V CB -0.899 30.771 31.823 -0.255 0.000 0.658 216 V HN 0.442 nan 8.190 nan 0.000 0.452 217 D N 0.167 120.509 120.400 -0.098 0.000 2.133 217 D HA -0.182 4.413 4.640 -0.074 0.000 0.195 217 D C 2.246 178.517 176.300 -0.049 0.000 0.997 217 D CA 1.746 55.697 54.000 -0.081 0.000 0.840 217 D CB -0.301 40.454 40.800 -0.074 0.000 0.947 217 D HN 0.355 nan 8.370 nan 0.000 0.452 218 K N 0.469 120.851 120.400 -0.031 0.000 2.009 218 K HA -0.102 4.173 4.320 -0.074 0.000 0.210 218 K C 2.379 178.979 176.600 -0.001 0.000 1.049 218 K CA 0.761 57.042 56.287 -0.010 0.000 0.929 218 K CB -0.892 31.610 32.500 0.004 0.000 0.714 218 K HN 0.249 nan 8.250 nan 0.000 0.440 219 I N 0.366 120.936 120.570 -0.001 0.000 2.226 219 I HA -0.174 3.952 4.170 -0.074 0.000 0.245 219 I C 2.394 178.532 176.117 0.035 0.000 1.100 219 I CA 1.618 62.944 61.300 0.043 0.000 1.374 219 I CB -0.269 37.804 38.000 0.122 0.000 1.057 219 I HN 0.219 nan 8.210 nan 0.000 0.413 220 I N 0.499 121.068 120.570 -0.002 0.000 2.179 220 I HA -0.298 3.827 4.170 -0.074 0.000 0.242 220 I C 2.768 178.881 176.117 -0.007 0.000 1.088 220 I CA 1.399 62.692 61.300 -0.011 0.000 1.357 220 I CB -0.560 37.411 38.000 -0.048 0.000 1.051 220 I HN 0.185 nan 8.210 nan 0.000 0.409 221 A N 0.593 123.405 122.820 -0.013 0.000 1.902 221 A HA -0.245 4.031 4.320 -0.074 0.000 0.217 221 A C 1.962 179.546 177.584 0.000 0.000 1.181 221 A CA 2.098 54.130 52.037 -0.009 0.000 0.623 221 A CB -0.646 18.347 19.000 -0.011 0.000 0.818 221 A HN 0.355 nan 8.150 nan 0.000 0.443 222 D N -0.716 119.688 120.400 0.007 0.000 2.123 222 D HA -0.172 4.423 4.640 -0.074 0.000 0.196 222 D C 2.084 178.389 176.300 0.009 0.000 0.992 222 D CA 1.634 55.640 54.000 0.011 0.000 0.833 222 D CB -0.274 40.538 40.800 0.021 0.000 0.954 222 D HN 0.379 nan 8.370 nan 0.000 0.455 223 R N 1.284 121.792 120.500 0.013 0.000 2.092 223 R HA -0.019 4.276 4.340 -0.074 0.000 0.231 223 R C 1.913 178.215 176.300 0.003 0.000 1.119 223 R CA 1.274 57.380 56.100 0.010 0.000 0.970 223 R CB -0.041 30.270 30.300 0.019 0.000 0.864 223 R HN 0.072 nan 8.270 nan 0.000 0.440 224 K N -0.416 119.985 120.400 0.002 0.000 2.097 224 K HA 0.004 4.280 4.320 -0.074 0.000 0.205 224 K C 2.025 178.624 176.600 -0.001 0.000 1.050 224 K CA 1.129 57.415 56.287 -0.001 0.000 0.938 224 K CB -0.133 32.366 32.500 -0.002 0.000 0.718 224 K HN 0.229 nan 8.250 nan 0.000 0.442 225 A N 1.775 124.594 122.820 -0.001 0.000 1.845 225 A HA -0.208 4.068 4.320 -0.074 0.000 0.215 225 A C 2.277 179.860 177.584 -0.002 0.000 1.195 225 A CA 2.363 54.400 52.037 -0.001 0.000 0.616 225 A CB -0.817 18.183 19.000 -0.000 0.000 0.832 225 A HN 0.399 nan 8.150 nan 0.000 0.443 226 S N -1.801 113.898 115.700 -0.002 0.000 2.428 226 S HA 0.268 4.694 4.470 -0.074 0.000 0.230 226 S C 1.730 176.327 174.600 -0.006 0.000 1.014 226 S CA 1.414 59.611 58.200 -0.005 0.000 0.957 226 S CB -0.653 62.544 63.200 -0.005 0.000 0.784 226 S HN 2.063 nan 8.310 nan 0.000 0.499 227 G N 1.950 110.747 108.800 -0.006 0.000 2.184 227 G HA2 -0.331 3.584 3.960 -0.074 0.000 0.264 227 G HA3 -0.331 3.584 3.960 -0.074 0.000 0.264 227 G C -0.119 174.774 174.900 -0.012 0.000 0.975 227 G CA 0.305 45.401 45.100 -0.008 0.000 0.642 227 G HN 0.956 nan 8.290 nan 0.000 0.536 228 E N 0.730 120.922 120.200 -0.013 0.000 2.452 228 E HA 0.293 4.598 4.350 -0.074 0.000 0.261 228 E C -0.325 176.260 176.600 -0.024 0.000 0.987 228 E CA 0.088 56.476 56.400 -0.019 0.000 0.926 228 E CB 0.504 30.192 29.700 -0.019 0.000 0.934 228 E HN 0.311 nan 8.360 nan 0.000 0.452 229 Q N 2.338 122.119 119.800 -0.031 0.000 2.340 229 Q HA 0.287 4.582 4.340 -0.074 0.000 0.259 229 Q C -0.658 175.310 176.000 -0.054 0.000 0.964 229 Q CA -0.389 55.387 55.803 -0.045 0.000 0.900 229 Q CB 1.792 30.504 28.738 -0.043 0.000 1.228 229 Q HN 0.634 nan 8.270 nan 0.000 0.449 230 S N 0.888 116.547 115.700 -0.069 0.000 2.806 230 S HA 0.427 4.852 4.470 -0.074 0.000 0.315 230 S C -0.050 174.489 174.600 -0.102 0.000 1.127 230 S CA -0.851 57.309 58.200 -0.065 0.000 0.918 230 S CB 1.025 64.199 63.200 -0.043 0.000 1.240 230 S HN 0.410 nan 8.310 nan 0.000 0.552 231 D N 1.849 122.211 120.400 -0.063 0.000 2.434 231 D HA 0.162 4.758 4.640 -0.074 0.000 0.232 231 D C -0.336 175.991 176.300 0.044 0.000 1.166 231 D CA 0.102 54.066 54.000 -0.061 0.000 0.830 231 D CB -0.298 40.490 40.800 -0.021 0.000 0.960 231 D HN 0.566 nan 8.370 nan 0.000 0.497 232 D N -1.069 119.327 120.400 -0.006 0.000 2.385 232 D HA 0.110 4.706 4.640 -0.074 0.000 0.254 232 D C 1.377 177.722 176.300 0.076 0.000 1.053 232 D CA -0.768 53.299 54.000 0.112 0.000 0.992 232 D CB 1.148 41.995 40.800 0.077 0.000 1.145 232 D HN -0.115 nan 8.370 nan 0.000 0.523 233 L N -0.383 120.937 121.223 0.162 0.000 2.201 233 L HA -0.093 4.202 4.340 -0.074 0.000 0.212 233 L C 2.237 179.219 176.870 0.187 0.000 1.105 233 L CA 0.507 55.473 54.840 0.211 0.000 0.775 233 L CB -0.391 41.691 42.059 0.038 0.000 0.913 233 L HN 0.375 nan 8.230 nan 0.000 0.440 234 L N -0.803 120.507 121.223 0.145 0.000 2.083 234 L HA -0.176 4.120 4.340 -0.074 0.000 0.209 234 L C 2.340 179.239 176.870 0.048 0.000 1.083 234 L CA 2.031 56.937 54.840 0.109 0.000 0.752 234 L CB -0.802 41.332 42.059 0.124 0.000 0.899 234 L HN 0.116 nan 8.230 nan 0.000 0.433 235 T N -1.239 113.299 114.554 -0.027 0.000 2.737 235 T HA -0.190 4.115 4.350 -0.074 0.000 0.265 235 T C 1.662 176.333 174.700 -0.048 0.000 1.038 235 T CA 1.855 63.907 62.100 -0.079 0.000 1.144 235 T CB -0.496 68.267 68.868 -0.176 0.000 0.866 235 T HN 0.576 nan 8.240 nan 0.000 0.434 236 H N 0.483 119.577 119.070 0.041 0.000 2.387 236 H HA 0.022 4.533 4.556 -0.075 0.000 0.299 236 H C 2.315 177.664 175.328 0.035 0.000 1.099 236 H CA 1.389 57.453 56.048 0.027 0.000 1.315 236 H CB -0.156 29.620 29.762 0.023 0.000 1.380 236 H HN 0.258 nan 8.280 nan 0.000 0.513 237 M N -0.164 119.538 119.600 0.170 0.000 2.288 237 M HA -0.081 4.354 4.480 -0.074 0.000 0.266 237 M C 1.903 178.245 176.300 0.070 0.000 1.072 237 M CA 1.007 56.378 55.300 0.118 0.000 1.132 237 M CB 0.067 32.738 32.600 0.118 0.000 1.386 237 M HN 0.233 nan 8.290 nan 0.000 0.432 238 L N 0.218 121.473 121.223 0.053 0.000 2.141 238 L HA -0.195 4.100 4.340 -0.074 0.000 0.209 238 L C 1.657 178.546 176.870 0.030 0.000 1.094 238 L CA 0.776 55.634 54.840 0.030 0.000 0.763 238 L CB -0.585 41.484 42.059 0.017 0.000 0.908 238 L HN 0.350 nan 8.230 nan 0.000 0.437 239 N N -0.187 118.538 118.700 0.041 0.000 2.373 239 N HA 0.040 4.735 4.740 -0.074 0.000 0.181 239 N C 0.861 176.398 175.510 0.044 0.000 1.082 239 N CA 0.419 53.492 53.050 0.038 0.000 0.885 239 N CB 0.032 38.543 38.487 0.040 0.000 0.977 239 N HN 0.174 nan 8.380 nan 0.000 0.462 240 G N 0.553 109.386 108.800 0.056 0.000 2.527 240 G HA2 0.317 4.233 3.960 -0.074 0.000 0.248 240 G HA3 0.317 4.233 3.960 -0.074 0.000 0.248 240 G C -0.154 174.763 174.900 0.029 0.000 1.231 240 G CA -0.188 44.938 45.100 0.045 0.000 0.838 240 G HN -0.082 nan 8.290 nan 0.000 0.570 241 K N 1.163 121.575 120.400 0.021 0.000 2.443 241 K HA 0.175 4.451 4.320 -0.074 0.000 0.252 241 K C -1.352 175.255 176.600 0.012 0.000 0.933 241 K CA -0.870 55.427 56.287 0.017 0.000 0.792 241 K CB 2.645 35.154 32.500 0.015 0.000 1.185 241 K HN 0.627 nan 8.250 nan 0.000 0.425 242 D N 4.226 124.633 120.400 0.012 0.000 2.401 242 D HA 0.040 4.636 4.640 -0.074 0.000 0.254 242 D C -1.214 175.094 176.300 0.013 0.000 1.192 242 D CA -1.696 52.309 54.000 0.009 0.000 0.885 242 D CB 1.083 41.891 40.800 0.013 0.000 1.147 242 D HN 0.141 nan 8.370 nan 0.000 0.478 243 P HA -0.172 nan 4.420 nan 0.000 0.218 243 P C 1.037 178.351 177.300 0.022 0.000 1.148 243 P CA 1.611 64.720 63.100 0.015 0.000 0.822 243 P CB 0.126 31.834 31.700 0.014 0.000 0.784 244 E N 0.565 120.782 120.200 0.029 0.000 2.016 244 E HA -0.140 4.165 4.350 -0.074 0.000 0.190 244 E C 1.971 178.591 176.600 0.033 0.000 0.985 244 E CA 2.208 58.629 56.400 0.036 0.000 0.802 244 E CB -1.944 27.785 29.700 0.048 0.000 0.762 244 E HN 0.472 nan 8.360 nan 0.000 0.448 245 T N -4.473 110.100 114.554 0.032 0.000 3.051 245 T HA 0.381 4.687 4.350 -0.074 0.000 0.255 245 T C 2.012 176.726 174.700 0.025 0.000 1.085 245 T CA 1.262 63.380 62.100 0.030 0.000 1.109 245 T CB 0.364 69.252 68.868 0.033 0.000 0.921 245 T HN 1.535 nan 8.240 nan 0.000 0.488 246 G N 1.600 110.413 108.800 0.022 0.000 2.184 246 G HA2 -0.253 3.662 3.960 -0.074 0.000 0.264 246 G HA3 -0.253 3.662 3.960 -0.074 0.000 0.264 246 G C -0.217 174.694 174.900 0.018 0.000 0.975 246 G CA 0.300 45.411 45.100 0.019 0.000 0.642 246 G HN 0.703 nan 8.290 nan 0.000 0.536 247 E N 1.665 121.878 120.200 0.021 0.000 2.313 247 E HA 0.463 4.769 4.350 -0.074 0.000 0.272 247 E C -2.151 174.462 176.600 0.020 0.000 1.038 247 E CA -1.813 54.600 56.400 0.021 0.000 0.863 247 E CB 1.569 31.284 29.700 0.024 0.000 1.060 247 E HN 0.281 nan 8.360 nan 0.000 0.402 248 P HA 0.129 nan 4.420 nan 0.000 0.278 248 P C -0.437 176.877 177.300 0.023 0.000 1.266 248 P CA -0.458 62.655 63.100 0.022 0.000 0.807 248 P CB 0.825 32.537 31.700 0.020 0.000 1.094 249 L N 1.221 122.460 121.223 0.026 0.000 2.426 249 L HA 0.141 4.437 4.340 -0.074 0.000 0.271 249 L C 1.204 178.086 176.870 0.020 0.000 1.169 249 L CA -0.254 54.602 54.840 0.026 0.000 0.836 249 L CB -0.185 41.892 42.059 0.030 0.000 1.112 249 L HN 0.483 nan 8.230 nan 0.000 0.465 250 D N 0.468 120.880 120.400 0.020 0.000 2.383 250 D HA 0.019 4.615 4.640 -0.074 0.000 0.248 250 D C 0.375 176.670 176.300 -0.008 0.000 1.170 250 D CA -0.521 53.485 54.000 0.009 0.000 0.977 250 D CB 0.715 41.523 40.800 0.014 0.000 1.120 250 D HN 0.359 nan 8.370 nan 0.000 0.481 251 D N -0.602 119.784 120.400 -0.022 0.000 2.178 251 D HA -0.164 4.431 4.640 -0.074 0.000 0.201 251 D C 1.493 177.739 176.300 -0.090 0.000 0.980 251 D CA 1.090 55.061 54.000 -0.048 0.000 0.842 251 D CB -0.061 40.712 40.800 -0.045 0.000 0.948 251 D HN 0.723 nan 8.370 nan 0.000 0.472 252 E N 0.321 120.469 120.200 -0.086 0.000 2.047 252 E HA -0.164 4.141 4.350 -0.074 0.000 0.191 252 E C 1.938 178.430 176.600 -0.179 0.000 0.987 252 E CA 0.643 56.941 56.400 -0.170 0.000 0.799 252 E CB 0.014 29.663 29.700 -0.085 0.000 0.752 252 E HN 0.142 nan 8.360 nan 0.000 0.449 253 N N 0.654 119.353 118.700 -0.002 0.000 2.166 253 N HA -0.155 4.541 4.740 -0.074 0.000 0.186 253 N C 2.095 177.610 175.510 0.008 0.000 1.019 253 N CA 0.987 54.096 53.050 0.099 0.000 0.856 253 N CB -0.080 38.465 38.487 0.096 0.000 0.993 253 N HN 0.228 nan 8.380 nan 0.000 0.426 254 I N 1.272 121.815 120.570 -0.045 0.000 2.208 254 I HA -0.269 3.857 4.170 -0.074 0.000 0.245 254 I C 2.819 178.848 176.117 -0.145 0.000 1.097 254 I CA 0.823 62.082 61.300 -0.068 0.000 1.363 254 I CB -0.366 37.605 38.000 -0.049 0.000 1.051 254 I HN 0.213 nan 8.210 nan 0.000 0.413 255 R N 0.782 121.162 120.500 -0.198 0.000 2.083 255 R HA -0.240 4.055 4.340 -0.074 0.000 0.237 255 R C 2.388 178.545 176.300 -0.238 0.000 1.137 255 R CA 2.055 57.990 56.100 -0.274 0.000 0.951 255 R CB -0.597 29.493 30.300 -0.350 0.000 0.851 255 R HN 0.255 nan 8.270 nan 0.000 0.434 256 Y N 1.446 121.677 120.300 -0.116 0.000 2.224 256 Y HA -0.181 4.325 4.550 -0.074 0.000 0.289 256 Y C 2.754 178.526 175.900 -0.212 0.000 1.146 256 Y CA 1.229 59.263 58.100 -0.111 0.000 1.182 256 Y CB -0.469 37.950 38.460 -0.069 0.000 0.983 256 Y HN 0.145 nan 8.280 nan 0.000 0.524 257 Q N -0.016 119.700 119.800 -0.140 0.000 2.096 257 Q HA -0.166 4.129 4.340 -0.074 0.000 0.204 257 Q C 2.482 177.902 176.000 -0.965 0.000 0.982 257 Q CA 1.522 57.007 55.803 -0.531 0.000 0.850 257 Q CB -0.689 27.779 28.738 -0.449 0.000 0.901 257 Q HN 0.549 nan 8.270 nan 0.000 0.422 258 I N 0.320 120.548 120.570 -0.570 0.000 2.202 258 I HA -0.256 3.869 4.170 -0.074 0.000 0.242 258 I C 2.296 178.252 176.117 -0.268 0.000 1.091 258 I CA 0.850 61.876 61.300 -0.457 0.000 1.368 258 I CB -0.293 37.414 38.000 -0.488 0.000 1.058 258 I HN 0.100 nan 8.210 nan 0.000 0.410 259 I N 0.328 120.812 120.570 -0.143 0.000 2.194 259 I HA -0.326 3.799 4.170 -0.074 0.000 0.246 259 I C 2.521 178.679 176.117 0.068 0.000 1.093 259 I CA 1.644 62.990 61.300 0.076 0.000 1.355 259 I CB -0.568 37.543 38.000 0.184 0.000 1.046 259 I HN 0.257 nan 8.210 nan 0.000 0.413 260 T N 0.736 115.255 114.554 -0.059 0.000 2.777 260 T HA -0.117 4.188 4.350 -0.074 0.000 0.266 260 T C 1.614 176.321 174.700 0.013 0.000 1.040 260 T CA 1.295 63.373 62.100 -0.036 0.000 1.141 260 T CB -0.246 68.566 68.868 -0.094 0.000 0.868 260 T HN 0.099 nan 8.240 nan 0.000 0.444 261 F N 1.358 121.316 119.950 0.014 0.000 2.126 261 F HA 0.032 4.514 4.527 -0.075 0.000 0.299 261 F C 2.124 177.931 175.800 0.011 0.000 1.096 261 F CA 0.208 58.194 58.000 -0.023 0.000 1.255 261 F CB -1.376 37.622 39.000 -0.004 0.000 0.997 261 F HN 0.129 nan 8.300 nan 0.000 0.479 262 L N -0.661 120.708 121.223 0.243 0.000 1.994 262 L HA -0.233 4.062 4.340 -0.074 0.000 0.208 262 L C 2.545 179.532 176.870 0.196 0.000 1.071 262 L CA 0.886 55.854 54.840 0.213 0.000 0.745 262 L CB -0.651 41.544 42.059 0.227 0.000 0.892 262 L HN 0.041 nan 8.230 nan 0.000 0.431 263 I N 0.112 120.783 120.570 0.169 0.000 2.179 263 I HA -0.248 3.877 4.170 -0.074 0.000 0.242 263 I C 2.721 178.942 176.117 0.174 0.000 1.088 263 I CA 1.721 63.154 61.300 0.223 0.000 1.357 263 I CB -1.284 36.873 38.000 0.262 0.000 1.051 263 I HN 0.214 nan 8.210 nan 0.000 0.409 264 A N 0.175 122.937 122.820 -0.096 0.000 2.066 264 A HA 0.060 4.335 4.320 -0.074 0.000 0.218 264 A C 2.325 179.841 177.584 -0.113 0.000 1.157 264 A CA 1.557 53.360 52.037 -0.390 0.000 0.670 264 A CB -0.826 17.693 19.000 -0.801 0.000 0.804 264 A HN 0.460 nan 8.150 nan 0.000 0.453 265 G N -1.130 107.700 108.800 0.049 0.000 2.743 265 G HA2 0.126 4.041 3.960 -0.074 0.000 0.206 265 G HA3 0.126 4.041 3.960 -0.074 0.000 0.206 265 G C 1.202 176.206 174.900 0.172 0.000 1.115 265 G CA 0.792 45.951 45.100 0.099 0.000 0.782 265 G HN 0.858 nan 8.290 nan 0.000 0.524 266 H N -0.482 118.644 119.070 0.092 0.000 2.326 266 H HA 0.213 4.725 4.556 -0.073 0.000 0.301 266 H C 2.092 177.482 175.328 0.104 0.000 1.081 266 H CA 1.578 57.692 56.048 0.111 0.000 1.334 266 H CB -0.019 29.802 29.762 0.097 0.000 1.385 266 H HN 0.361 nan 8.280 nan 0.000 0.504 267 E N -0.026 119.817 120.200 -0.596 0.000 2.276 267 E HA -0.046 4.259 4.350 -0.074 0.000 0.193 267 E C 2.141 178.668 176.600 -0.122 0.000 0.983 267 E CA 0.811 56.942 56.400 -0.448 0.000 0.861 267 E CB 0.341 29.686 29.700 -0.592 0.000 0.817 267 E HN 0.724 nan 8.360 nan 0.000 0.485 268 T N -1.217 113.307 114.554 -0.050 0.000 2.684 268 T HA -0.155 4.150 4.350 -0.074 0.000 0.267 268 T C 1.998 176.758 174.700 0.100 0.000 1.036 268 T CA 1.782 63.910 62.100 0.047 0.000 1.148 268 T CB -0.690 68.213 68.868 0.059 0.000 0.863 268 T HN -0.030 nan 8.240 nan 0.000 0.436 269 T N 2.431 117.056 114.554 0.118 0.000 2.812 269 T HA -0.052 4.254 4.350 -0.074 0.000 0.264 269 T C 2.563 177.352 174.700 0.150 0.000 1.042 269 T CA 1.459 63.664 62.100 0.174 0.000 1.140 269 T CB -0.555 68.448 68.868 0.225 0.000 0.870 269 T HN 0.718 nan 8.240 nan 0.000 0.445 270 S N 1.535 117.298 115.700 0.105 0.000 2.399 270 S HA -0.007 4.418 4.470 -0.074 0.000 0.231 270 S C 2.398 177.041 174.600 0.072 0.000 1.022 270 S CA 1.152 59.408 58.200 0.092 0.000 0.983 270 S CB -1.085 62.154 63.200 0.065 0.000 0.803 270 S HN 0.505 nan 8.310 nan 0.000 0.480 271 G N 1.823 110.660 108.800 0.061 0.000 2.408 271 G HA2 -0.042 3.873 3.960 -0.074 0.000 0.217 271 G HA3 -0.042 3.873 3.960 -0.074 0.000 0.217 271 G C 1.376 176.411 174.900 0.225 0.000 1.150 271 G CA 0.726 45.863 45.100 0.060 0.000 0.776 271 G HN 0.468 nan 8.290 nan 0.000 0.542 272 L N -0.124 121.252 121.223 0.255 0.000 2.017 272 L HA 0.017 4.312 4.340 -0.074 0.000 0.208 272 L C 2.835 179.871 176.870 0.276 0.000 1.073 272 L CA 1.182 56.209 54.840 0.312 0.000 0.745 272 L CB -0.220 41.982 42.059 0.237 0.000 0.894 272 L HN 0.210 nan 8.230 nan 0.000 0.432 273 L N -0.635 120.709 121.223 0.202 0.000 2.083 273 L HA -0.222 4.073 4.340 -0.074 0.000 0.209 273 L C 2.631 179.609 176.870 0.180 0.000 1.083 273 L CA 1.326 56.276 54.840 0.183 0.000 0.752 273 L CB -0.347 41.807 42.059 0.158 0.000 0.899 273 L HN 0.251 nan 8.230 nan 0.000 0.433 274 S N -0.564 115.211 115.700 0.125 0.000 2.348 274 S HA -0.136 4.289 4.470 -0.074 0.000 0.221 274 S C 1.766 176.372 174.600 0.011 0.000 1.033 274 S CA 1.287 59.530 58.200 0.071 0.000 1.010 274 S CB -0.385 62.753 63.200 -0.104 0.000 0.891 274 S HN 0.215 nan 8.310 nan 0.000 0.442 275 F N 2.038 122.031 119.950 0.071 0.000 2.134 275 F HA -0.034 4.442 4.527 -0.086 0.000 0.299 275 F C 2.602 178.517 175.800 0.191 0.000 1.097 275 F CA 0.570 58.598 58.000 0.047 0.000 1.264 275 F CB -1.079 38.048 39.000 0.212 0.000 1.001 275 F HN 0.166 nan 8.300 nan 0.000 0.479 276 A N -0.118 122.963 122.820 0.435 0.000 1.892 276 A HA -0.215 4.060 4.320 -0.074 0.000 0.218 276 A C 2.157 179.858 177.584 0.194 0.000 1.188 276 A CA 1.893 54.135 52.037 0.343 0.000 0.631 276 A CB -1.184 17.987 19.000 0.285 0.000 0.822 276 A HN 0.361 nan 8.150 nan 0.000 0.447 277 L N -1.694 119.631 121.223 0.170 0.000 2.093 277 L HA -0.097 4.199 4.340 -0.074 0.000 0.208 277 L C 2.293 179.231 176.870 0.113 0.000 1.085 277 L CA 2.291 57.199 54.840 0.114 0.000 0.755 277 L CB -0.837 41.294 42.059 0.119 0.000 0.904 277 L HN 0.543 nan 8.230 nan 0.000 0.435 278 Y N -0.412 119.760 120.300 -0.214 0.000 2.053 278 Y HA -0.352 4.150 4.550 -0.079 0.000 0.277 278 Y C 2.151 177.794 175.900 -0.429 0.000 1.159 278 Y CA 2.267 59.929 58.100 -0.730 0.000 1.125 278 Y CB -0.704 37.027 38.460 -1.215 0.000 0.969 278 Y HN 0.188 nan 8.280 nan 0.000 0.492 279 F N 0.133 119.870 119.950 -0.355 0.000 2.202 279 F HA -0.231 4.255 4.527 -0.068 0.000 0.301 279 F C 2.247 177.653 175.800 -0.656 0.000 1.082 279 F CA 1.451 58.991 58.000 -0.766 0.000 1.313 279 F CB -0.820 37.312 39.000 -1.448 0.000 1.024 279 F HN 0.114 nan 8.300 nan 0.000 0.495 280 L N -0.295 120.812 121.223 -0.192 0.000 2.027 280 L HA -0.165 4.130 4.340 -0.074 0.000 0.206 280 L C 2.566 179.420 176.870 -0.027 0.000 1.074 280 L CA 1.320 56.145 54.840 -0.026 0.000 0.745 280 L CB -0.960 41.136 42.059 0.061 0.000 0.898 280 L HN 0.144 nan 8.230 nan 0.000 0.433 281 V N -3.093 116.786 119.914 -0.059 0.000 2.626 281 V HA -0.148 3.927 4.120 -0.074 0.000 0.252 281 V C 2.140 178.182 176.094 -0.087 0.000 1.067 281 V CA 1.317 63.611 62.300 -0.010 0.000 1.081 281 V CB -0.635 31.240 31.823 0.086 0.000 0.686 281 V HN 0.316 nan 8.190 nan 0.000 0.468 282 K N 1.058 121.315 120.400 -0.239 0.000 2.459 282 K HA 0.199 4.474 4.320 -0.074 0.000 0.193 282 K C 0.310 176.859 176.600 -0.084 0.000 1.030 282 K CA 0.260 56.410 56.287 -0.229 0.000 1.026 282 K CB -0.218 32.010 32.500 -0.454 0.000 0.809 282 K HN 0.598 nan 8.250 nan 0.000 0.504 283 N N 1.052 119.731 118.700 -0.035 0.000 2.750 283 N HA 0.131 4.827 4.740 -0.074 0.000 0.253 283 N C -2.420 173.129 175.510 0.065 0.000 1.408 283 N CA -1.036 52.044 53.050 0.050 0.000 0.780 283 N CB 1.810 40.401 38.487 0.173 0.000 1.191 283 N HN -0.178 nan 8.380 nan 0.000 0.511 284 P HA -0.128 nan 4.420 nan 0.000 0.219 284 P C 0.964 178.321 177.300 0.095 0.000 1.146 284 P CA 1.386 64.498 63.100 0.020 0.000 0.808 284 P CB 0.260 31.930 31.700 -0.050 0.000 0.779 285 H N -1.296 117.841 119.070 0.112 0.000 2.353 285 H HA -0.068 4.444 4.556 -0.072 0.000 0.300 285 H C 1.833 177.245 175.328 0.140 0.000 1.090 285 H CA 0.707 56.818 56.048 0.105 0.000 1.327 285 H CB -0.277 29.540 29.762 0.092 0.000 1.383 285 H HN -0.100 nan 8.280 nan 0.000 0.508 286 V N 0.893 121.004 119.914 0.327 0.000 2.358 286 V HA -0.230 3.845 4.120 -0.074 0.000 0.246 286 V C 2.439 178.749 176.094 0.359 0.000 1.047 286 V CA 1.485 64.018 62.300 0.387 0.000 1.035 286 V CB -0.547 31.559 31.823 0.471 0.000 0.658 286 V HN 0.342 nan 8.190 nan 0.000 0.452 287 L N -0.160 121.225 121.223 0.270 0.000 2.012 287 L HA -0.298 3.998 4.340 -0.074 0.000 0.210 287 L C 2.726 179.729 176.870 0.220 0.000 1.073 287 L CA 2.312 57.296 54.840 0.239 0.000 0.748 287 L CB -0.329 41.846 42.059 0.192 0.000 0.891 287 L HN 0.429 nan 8.230 nan 0.000 0.431 288 Q N -0.077 119.836 119.800 0.189 0.000 2.096 288 Q HA -0.318 3.978 4.340 -0.074 0.000 0.204 288 Q C 2.264 178.323 176.000 0.099 0.000 0.982 288 Q CA 2.193 58.081 55.803 0.143 0.000 0.850 288 Q CB -0.115 28.706 28.738 0.139 0.000 0.901 288 Q HN 0.442 nan 8.270 nan 0.000 0.422 289 K N -0.449 119.995 120.400 0.074 0.000 2.057 289 K HA -0.132 4.143 4.320 -0.074 0.000 0.207 289 K C 1.930 178.509 176.600 -0.034 0.000 1.049 289 K CA 1.144 57.375 56.287 -0.093 0.000 0.931 289 K CB -0.213 32.091 32.500 -0.326 0.000 0.714 289 K HN 0.292 nan 8.250 nan 0.000 0.440 290 A N 0.980 123.930 122.820 0.217 0.000 1.898 290 A HA -0.068 4.208 4.320 -0.074 0.000 0.216 290 A C 2.325 180.031 177.584 0.202 0.000 1.181 290 A CA 1.738 53.981 52.037 0.343 0.000 0.620 290 A CB -0.828 18.412 19.000 0.399 0.000 0.819 290 A HN 0.460 nan 8.150 nan 0.000 0.442 291 A N -0.089 122.836 122.820 0.174 0.000 1.933 291 A HA -0.185 4.090 4.320 -0.074 0.000 0.218 291 A C 1.893 179.525 177.584 0.079 0.000 1.175 291 A CA 1.701 53.820 52.037 0.137 0.000 0.628 291 A CB -0.517 18.572 19.000 0.149 0.000 0.814 291 A HN 0.660 nan 8.150 nan 0.000 0.444 292 E N -0.675 119.558 120.200 0.056 0.000 2.072 292 E HA -0.199 4.106 4.350 -0.074 0.000 0.191 292 E C 2.047 178.658 176.600 0.018 0.000 0.985 292 E CA 1.096 57.508 56.400 0.021 0.000 0.801 292 E CB -0.145 29.553 29.700 -0.003 0.000 0.750 292 E HN 0.818 nan 8.360 nan 0.000 0.452 293 E N 0.866 121.085 120.200 0.031 0.000 2.038 293 E HA -0.236 4.070 4.350 -0.074 0.000 0.195 293 E C 2.104 178.732 176.600 0.048 0.000 1.000 293 E CA 1.099 57.526 56.400 0.045 0.000 0.803 293 E CB -0.090 29.665 29.700 0.091 0.000 0.750 293 E HN 0.215 nan 8.360 nan 0.000 0.448 294 A N 1.153 124.013 122.820 0.066 0.000 1.908 294 A HA -0.180 4.095 4.320 -0.074 0.000 0.218 294 A C 2.385 179.974 177.584 0.009 0.000 1.181 294 A CA 2.162 54.229 52.037 0.050 0.000 0.627 294 A CB -0.845 18.201 19.000 0.077 0.000 0.818 294 A HN 0.438 nan 8.150 nan 0.000 0.445 295 A N -0.575 122.247 122.820 0.002 0.000 1.930 295 A HA -0.101 4.174 4.320 -0.074 0.000 0.217 295 A C 2.240 179.813 177.584 -0.019 0.000 1.175 295 A CA 1.645 53.666 52.037 -0.026 0.000 0.627 295 A CB -0.429 18.557 19.000 -0.024 0.000 0.815 295 A HN 0.579 nan 8.150 nan 0.000 0.443 296 R N -0.576 119.922 120.500 -0.005 0.000 2.090 296 R HA -0.034 4.261 4.340 -0.074 0.000 0.228 296 R C 1.654 177.954 176.300 -0.000 0.000 1.110 296 R CA 1.651 57.749 56.100 -0.003 0.000 0.973 296 R CB -0.199 30.102 30.300 0.001 0.000 0.869 296 R HN 0.282 nan 8.270 nan 0.000 0.440 297 V N 0.905 120.823 119.914 0.006 0.000 2.500 297 V HA -0.011 4.065 4.120 -0.074 0.000 0.243 297 V C 1.219 177.316 176.094 0.005 0.000 1.039 297 V CA 0.880 63.185 62.300 0.008 0.000 1.053 297 V CB 0.008 31.840 31.823 0.016 0.000 0.695 297 V HN 0.218 nan 8.190 nan 0.000 0.463 298 L N 1.981 123.205 121.223 0.001 0.000 2.466 298 L HA 0.168 4.463 4.340 -0.074 0.000 0.248 298 L C 1.135 178.000 176.870 -0.007 0.000 1.240 298 L CA -0.171 54.672 54.840 0.004 0.000 1.180 298 L CB 0.711 42.773 42.059 0.005 0.000 1.413 298 L HN 0.263 nan 8.230 nan 0.000 0.406 299 V N -3.650 116.264 119.914 0.000 0.000 3.541 299 V HA 0.134 4.210 4.120 -0.074 0.000 0.267 299 V C 0.543 176.640 176.094 0.005 0.000 1.213 299 V CA 0.359 62.656 62.300 -0.004 0.000 1.149 299 V CB -0.353 31.469 31.823 -0.001 0.000 0.822 299 V HN 0.406 nan 8.190 nan 0.000 0.462 300 D N 1.137 121.548 120.400 0.019 0.000 2.198 300 D HA 0.390 4.986 4.640 -0.074 0.000 0.247 300 D C -1.914 174.413 176.300 0.045 0.000 1.010 300 D CA -1.843 52.175 54.000 0.030 0.000 0.880 300 D CB 1.873 42.695 40.800 0.037 0.000 1.209 300 D HN 0.025 nan 8.370 nan 0.000 0.451 301 P HA -0.057 nan 4.420 nan 0.000 0.219 301 P C 0.211 177.553 177.300 0.069 0.000 1.146 301 P CA 0.955 64.093 63.100 0.063 0.000 0.808 301 P CB 0.256 31.978 31.700 0.037 0.000 0.779 302 V N -0.781 119.171 119.914 0.063 0.000 2.444 302 V HA 0.483 4.559 4.120 -0.074 0.000 0.294 302 V C -2.597 173.559 176.094 0.103 0.000 1.022 302 V CA -2.638 59.706 62.300 0.073 0.000 0.850 302 V CB 1.254 33.115 31.823 0.064 0.000 0.992 302 V HN -0.233 nan 8.190 nan 0.000 0.426 303 P HA 0.325 nan 4.420 nan 0.000 0.271 303 P C 0.154 177.613 177.300 0.264 0.000 1.218 303 P CA 0.129 63.322 63.100 0.155 0.000 0.780 303 P CB 0.946 32.735 31.700 0.148 0.000 0.901 304 S N 1.935 117.722 115.700 0.144 0.000 2.672 304 S HA 0.193 4.619 4.470 -0.074 0.000 0.276 304 S C 0.904 175.377 174.600 -0.212 0.000 1.207 304 S CA -0.401 57.819 58.200 0.033 0.000 1.002 304 S CB 0.292 63.501 63.200 0.013 0.000 0.998 304 S HN 0.510 nan 8.310 nan 0.000 0.542 305 Y N 1.798 121.658 120.300 -0.733 0.000 2.128 305 Y HA -0.132 4.374 4.550 -0.074 0.000 0.284 305 Y C 2.136 177.959 175.900 -0.127 0.000 1.154 305 Y CA 1.994 59.753 58.100 -0.569 0.000 1.149 305 Y CB -0.320 37.855 38.460 -0.475 0.000 0.976 305 Y HN 0.734 nan 8.280 nan 0.000 0.505 306 K N -0.093 120.283 120.400 -0.041 0.000 2.097 306 K HA -0.214 4.061 4.320 -0.074 0.000 0.206 306 K C 2.123 178.661 176.600 -0.104 0.000 1.049 306 K CA 1.770 58.017 56.287 -0.066 0.000 0.933 306 K CB -0.208 32.317 32.500 0.042 0.000 0.717 306 K HN 0.515 nan 8.250 nan 0.000 0.442 307 Q N 0.338 120.099 119.800 -0.065 0.000 2.084 307 Q HA -0.144 4.152 4.340 -0.074 0.000 0.202 307 Q C 2.123 178.085 176.000 -0.062 0.000 0.978 307 Q CA 1.369 57.150 55.803 -0.037 0.000 0.844 307 Q CB -0.064 28.674 28.738 0.001 0.000 0.898 307 Q HN 0.091 nan 8.270 nan 0.000 0.426 308 V N 1.251 121.102 119.914 -0.104 0.000 2.407 308 V HA -0.286 3.790 4.120 -0.074 0.000 0.248 308 V C 2.571 178.580 176.094 -0.143 0.000 1.055 308 V CA 2.269 64.487 62.300 -0.138 0.000 1.049 308 V CB -1.076 30.589 31.823 -0.264 0.000 0.662 308 V HN 0.460 nan 8.190 nan 0.000 0.455 309 K N -0.893 119.385 120.400 -0.203 0.000 2.280 309 K HA -0.180 4.095 4.320 -0.074 0.000 0.202 309 K C 1.824 178.389 176.600 -0.059 0.000 1.047 309 K CA 1.277 57.479 56.287 -0.142 0.000 0.942 309 K CB -0.445 31.943 32.500 -0.186 0.000 0.739 309 K HN 0.490 nan 8.250 nan 0.000 0.457 310 Q N -0.455 119.317 119.800 -0.047 0.000 2.403 310 Q HA 0.233 4.529 4.340 -0.074 0.000 0.203 310 Q C 0.422 176.431 176.000 0.014 0.000 0.932 310 Q CA 0.181 55.978 55.803 -0.009 0.000 0.945 310 Q CB 0.146 28.881 28.738 -0.006 0.000 1.045 310 Q HN 0.576 nan 8.270 nan 0.000 0.511 311 L N 1.400 122.629 121.223 0.009 0.000 2.437 311 L HA 0.048 4.343 4.340 -0.074 0.000 0.243 311 L C 1.202 178.108 176.870 0.060 0.000 1.346 311 L CA -0.296 54.568 54.840 0.040 0.000 1.233 311 L CB 0.066 42.141 42.059 0.027 0.000 1.436 311 L HN -0.232 nan 8.230 nan 0.000 0.416 312 K N 0.291 120.738 120.400 0.078 0.000 2.057 312 K HA -0.190 4.086 4.320 -0.074 0.000 0.206 312 K C 1.711 178.382 176.600 0.118 0.000 1.050 312 K CA 1.452 57.791 56.287 0.087 0.000 0.935 312 K CB -0.344 32.212 32.500 0.093 0.000 0.715 312 K HN 0.360 nan 8.250 nan 0.000 0.439 313 Y N 0.973 121.296 120.300 0.037 0.000 2.263 313 Y HA -0.146 4.359 4.550 -0.074 0.000 0.292 313 Y C 1.950 177.885 175.900 0.058 0.000 1.130 313 Y CA 0.780 58.908 58.100 0.047 0.000 1.179 313 Y CB -0.174 38.318 38.460 0.052 0.000 0.998 313 Y HN -0.220 nan 8.280 nan 0.000 0.532 314 V N -0.023 119.965 119.914 0.123 0.000 2.282 314 V HA -0.351 3.725 4.120 -0.074 0.000 0.249 314 V C 2.633 178.722 176.094 -0.007 0.000 1.057 314 V CA 2.050 64.387 62.300 0.061 0.000 1.032 314 V CB -1.636 30.243 31.823 0.094 0.000 0.645 314 V HN 0.610 nan 8.190 nan 0.000 0.447 315 G N -0.674 108.124 108.800 -0.004 0.000 2.469 315 G HA2 -0.315 3.601 3.960 -0.074 0.000 0.219 315 G HA3 -0.315 3.601 3.960 -0.074 0.000 0.219 315 G C 1.607 176.443 174.900 -0.106 0.000 1.150 315 G CA 1.423 46.510 45.100 -0.022 0.000 0.763 315 G HN 0.472 nan 8.290 nan 0.000 0.561 316 M N -0.185 119.319 119.600 -0.159 0.000 2.132 316 M HA -0.026 4.410 4.480 -0.074 0.000 0.263 316 M C 2.694 178.779 176.300 -0.358 0.000 1.065 316 M CA 0.766 55.911 55.300 -0.258 0.000 1.122 316 M CB -0.389 32.072 32.600 -0.232 0.000 1.365 316 M HN 0.088 nan 8.290 nan 0.000 0.411 317 V N 1.046 120.751 119.914 -0.347 0.000 2.282 317 V HA -0.293 3.782 4.120 -0.074 0.000 0.249 317 V C 2.310 178.405 176.094 0.002 0.000 1.057 317 V CA 1.910 64.125 62.300 -0.141 0.000 1.032 317 V CB -0.660 31.170 31.823 0.012 0.000 0.645 317 V HN 0.459 nan 8.190 nan 0.000 0.447 318 L N -0.373 120.844 121.223 -0.010 0.000 2.056 318 L HA -0.183 4.113 4.340 -0.074 0.000 0.207 318 L C 2.238 179.092 176.870 -0.028 0.000 1.078 318 L CA 1.999 56.875 54.840 0.060 0.000 0.749 318 L CB -0.736 41.374 42.059 0.085 0.000 0.901 318 L HN 0.422 nan 8.230 nan 0.000 0.433 319 N N -0.516 118.031 118.700 -0.254 0.000 2.166 319 N HA -0.236 4.460 4.740 -0.074 0.000 0.186 319 N C 1.785 176.846 175.510 -0.748 0.000 1.019 319 N CA 0.936 53.644 53.050 -0.571 0.000 0.856 319 N CB 0.035 37.697 38.487 -1.374 0.000 0.993 319 N HN 0.231 nan 8.380 nan 0.000 0.426 320 E N 1.232 121.043 120.200 -0.649 0.000 2.072 320 E HA -0.062 4.243 4.350 -0.074 0.000 0.191 320 E C 1.818 178.327 176.600 -0.152 0.000 0.985 320 E CA 1.209 57.370 56.400 -0.398 0.000 0.801 320 E CB -0.205 29.090 29.700 -0.675 0.000 0.750 320 E HN 0.343 nan 8.360 nan 0.000 0.452 321 A N 0.471 123.367 122.820 0.127 0.000 1.902 321 A HA -0.145 4.131 4.320 -0.074 0.000 0.217 321 A C 2.023 179.705 177.584 0.164 0.000 1.181 321 A CA 1.394 53.620 52.037 0.316 0.000 0.623 321 A CB -0.675 18.624 19.000 0.497 0.000 0.818 321 A HN 0.340 nan 8.150 nan 0.000 0.443 322 L N -0.239 121.047 121.223 0.105 0.000 2.131 322 L HA -0.107 4.188 4.340 -0.074 0.000 0.210 322 L C 2.452 179.389 176.870 0.113 0.000 1.092 322 L CA 1.884 56.770 54.840 0.077 0.000 0.759 322 L CB -1.238 40.848 42.059 0.045 0.000 0.903 322 L HN 0.536 nan 8.230 nan 0.000 0.435 323 R N -0.485 120.061 120.500 0.077 0.000 2.062 323 R HA -0.141 4.155 4.340 -0.074 0.000 0.231 323 R C 2.368 178.588 176.300 -0.133 0.000 1.136 323 R CA 1.343 57.383 56.100 -0.101 0.000 0.948 323 R CB -0.183 29.915 30.300 -0.336 0.000 0.845 323 R HN 0.271 nan 8.270 nan 0.000 0.430 324 L N -1.182 119.873 121.223 -0.280 0.000 2.027 324 L HA -0.093 4.203 4.340 -0.074 0.000 0.206 324 L C 0.514 176.830 176.870 -0.925 0.000 1.074 324 L CA 1.097 55.600 54.840 -0.561 0.000 0.745 324 L CB -0.071 41.706 42.059 -0.471 0.000 0.898 324 L HN 0.278 nan 8.230 nan 0.000 0.433 325 W N 0.059 121.259 121.300 -0.168 0.000 2.104 325 W HA 0.284 4.905 4.660 -0.065 0.000 0.291 325 W C -2.264 174.097 176.519 -0.264 0.000 0.936 325 W CA -1.849 55.250 57.345 -0.410 0.000 1.856 325 W CB 0.418 29.144 29.460 -1.224 0.000 2.036 325 W HN -0.187 nan 8.180 nan 0.000 0.393 326 P HA -0.001 nan 4.420 nan 0.000 0.267 326 P C 0.975 178.313 177.300 0.063 0.000 1.209 326 P CA 0.669 63.773 63.100 0.008 0.000 0.763 326 P CB 1.214 32.884 31.700 -0.050 0.000 0.816 327 T N -0.259 114.340 114.554 0.075 0.000 3.129 327 T HA 0.233 4.539 4.350 -0.074 0.000 0.251 327 T C 0.939 175.706 174.700 0.112 0.000 1.117 327 T CA 0.085 62.281 62.100 0.159 0.000 1.034 327 T CB 0.024 69.014 68.868 0.204 0.000 0.968 327 T HN 0.438 nan 8.240 nan 0.000 0.526 328 A N 2.972 125.833 122.820 0.069 0.000 2.938 328 A HA 0.587 4.863 4.320 -0.074 0.000 0.344 328 A C -1.477 176.167 177.584 0.100 0.000 1.142 328 A CA -1.420 50.678 52.037 0.100 0.000 0.841 328 A CB 0.858 19.926 19.000 0.114 0.000 1.083 328 A HN 0.193 nan 8.150 nan 0.000 0.479 329 P HA 0.127 nan 4.420 nan 0.000 0.236 329 P C 0.379 177.711 177.300 0.054 0.000 1.177 329 P CA 1.071 64.211 63.100 0.067 0.000 0.773 329 P CB 0.397 32.157 31.700 0.099 0.000 0.878 330 A N 0.079 122.951 122.820 0.088 0.000 2.422 330 A HA 0.671 4.946 4.320 -0.074 0.000 0.302 330 A C -1.025 176.626 177.584 0.111 0.000 1.041 330 A CA -0.621 51.432 52.037 0.028 0.000 0.708 330 A CB 0.981 19.990 19.000 0.015 0.000 1.257 330 A HN 0.078 nan 8.150 nan 0.000 0.414 331 F N 0.189 120.089 119.950 -0.084 0.000 2.603 331 F HA 0.868 5.350 4.527 -0.075 0.000 0.317 331 F C -0.106 175.606 175.800 -0.146 0.000 1.066 331 F CA -1.077 56.862 58.000 -0.102 0.000 0.941 331 F CB 1.649 40.602 39.000 -0.077 0.000 1.291 331 F HN 0.458 nan 8.300 nan 0.000 0.472 332 S N 2.200 117.917 115.700 0.029 0.000 2.472 332 S HA 0.850 5.276 4.470 -0.074 0.000 0.303 332 S C -1.095 173.503 174.600 -0.002 0.000 1.099 332 S CA -0.509 57.632 58.200 -0.098 0.000 1.077 332 S CB 0.668 63.804 63.200 -0.107 0.000 1.031 332 S HN 0.692 nan 8.310 nan 0.000 0.487 333 L N 3.970 125.160 121.223 -0.055 0.000 2.333 333 L HA 0.682 4.978 4.340 -0.074 0.000 0.263 333 L C -1.197 175.753 176.870 0.133 0.000 1.014 333 L CA -1.205 53.646 54.840 0.019 0.000 0.820 333 L CB 1.915 43.917 42.059 -0.095 0.000 1.352 333 L HN 0.820 nan 8.230 nan 0.000 0.421 334 Y N -0.090 120.301 120.300 0.151 0.000 2.499 334 Y HA 0.845 5.350 4.550 -0.075 0.000 0.347 334 Y C -0.276 175.785 175.900 0.269 0.000 0.987 334 Y CA -1.471 56.732 58.100 0.171 0.000 1.044 334 Y CB 1.371 39.909 38.460 0.129 0.000 1.245 334 Y HN 0.579 nan 8.280 nan 0.000 0.461 335 A N 3.812 126.819 122.820 0.312 0.000 2.491 335 A HA 0.235 4.511 4.320 -0.074 0.000 0.261 335 A C 0.647 178.205 177.584 -0.044 0.000 1.101 335 A CA -0.459 51.555 52.037 -0.039 0.000 0.772 335 A CB 0.178 19.182 19.000 0.006 0.000 1.043 335 A HN 0.998 nan 8.150 nan 0.000 0.501 336 K N 0.836 121.067 120.400 -0.283 0.000 2.103 336 K HA -0.012 4.264 4.320 -0.074 0.000 0.204 336 K C 0.224 176.765 176.600 -0.097 0.000 1.052 336 K CA 1.034 57.244 56.287 -0.128 0.000 0.945 336 K CB 0.107 32.474 32.500 -0.222 0.000 0.722 336 K HN 0.740 nan 8.250 nan 0.000 0.443 337 E N 0.311 120.407 120.200 -0.173 0.000 2.446 337 E HA 0.164 4.469 4.350 -0.074 0.000 0.276 337 E C -1.364 175.160 176.600 -0.127 0.000 0.969 337 E CA -0.760 55.564 56.400 -0.126 0.000 0.800 337 E CB 1.187 30.811 29.700 -0.127 0.000 1.341 337 E HN -0.067 nan 8.360 nan 0.000 0.460 338 D N 0.838 121.191 120.400 -0.078 0.000 2.525 338 D HA 0.230 4.825 4.640 -0.074 0.000 0.235 338 D C -0.118 176.138 176.300 -0.073 0.000 1.137 338 D CA 1.125 55.092 54.000 -0.054 0.000 0.868 338 D CB 0.570 41.349 40.800 -0.034 0.000 1.180 338 D HN 0.232 nan 8.370 nan 0.000 0.465 339 T N 0.194 114.720 114.554 -0.046 0.000 2.775 339 T HA 0.382 4.688 4.350 -0.074 0.000 0.320 339 T C -1.695 173.027 174.700 0.036 0.000 1.597 339 T CA -0.691 61.386 62.100 -0.039 0.000 1.022 339 T CB 0.871 69.657 68.868 -0.135 0.000 1.485 339 T HN -0.024 nan 8.240 nan 0.000 0.494 340 V N 3.584 123.527 119.914 0.049 0.000 2.384 340 V HA 0.586 4.661 4.120 -0.074 0.000 0.287 340 V C -0.218 175.951 176.094 0.126 0.000 1.020 340 V CA -0.797 61.550 62.300 0.078 0.000 0.850 340 V CB 1.268 33.113 31.823 0.035 0.000 0.987 340 V HN 0.782 nan 8.190 nan 0.000 0.436 341 L N 4.985 126.318 121.223 0.184 0.000 2.281 341 L HA 0.692 4.987 4.340 -0.074 0.000 0.285 341 L C 1.091 178.077 176.870 0.194 0.000 1.074 341 L CA 1.168 56.133 54.840 0.208 0.000 0.817 341 L CB 0.666 42.851 42.059 0.210 0.000 1.168 341 L HN 0.960 nan 8.230 nan 0.000 0.434 342 G N 3.547 112.427 108.800 0.132 0.000 2.305 342 G HA2 -0.137 3.778 3.960 -0.074 0.000 0.287 342 G HA3 -0.137 3.778 3.960 -0.074 0.000 0.287 342 G C 1.017 175.937 174.900 0.033 0.000 1.036 342 G CA 0.614 45.774 45.100 0.101 0.000 0.887 342 G HN 1.897 nan 8.290 nan 0.000 0.505 343 G N -1.185 107.623 108.800 0.013 0.000 2.200 343 G HA2 -0.330 3.585 3.960 -0.074 0.000 0.268 343 G HA3 -0.330 3.585 3.960 -0.074 0.000 0.268 343 G C 0.768 175.605 174.900 -0.105 0.000 0.986 343 G CA 1.649 46.730 45.100 -0.031 0.000 0.677 343 G HN 0.957 nan 8.290 nan 0.000 0.532 344 E N -2.160 117.922 120.200 -0.196 0.000 2.505 344 E HA 0.217 4.523 4.350 -0.074 0.000 0.212 344 E C -0.356 175.897 176.600 -0.578 0.000 0.825 344 E CA -0.064 56.041 56.400 -0.492 0.000 1.333 344 E CB 0.716 29.889 29.700 -0.878 0.000 1.319 344 E HN 0.519 nan 8.360 nan 0.000 0.658 345 Y N 1.592 121.907 120.300 0.024 0.000 2.447 345 Y HA 0.356 4.862 4.550 -0.073 0.000 0.325 345 Y C -2.573 173.348 175.900 0.035 0.000 0.976 345 Y CA -2.887 55.229 58.100 0.026 0.000 1.280 345 Y CB 1.219 39.692 38.460 0.021 0.000 1.104 345 Y HN -0.133 nan 8.280 nan 0.000 0.486 346 P HA 0.179 nan 4.420 nan 0.000 0.271 346 P C -0.757 176.607 177.300 0.108 0.000 1.220 346 P CA 0.194 63.350 63.100 0.092 0.000 0.768 346 P CB 0.796 32.529 31.700 0.055 0.000 0.848 347 L N 2.362 123.643 121.223 0.098 0.000 2.354 347 L HA 0.484 4.780 4.340 -0.074 0.000 0.269 347 L C 0.539 177.442 176.870 0.056 0.000 1.005 347 L CA -0.863 54.034 54.840 0.096 0.000 0.819 347 L CB 2.009 44.161 42.059 0.155 0.000 1.311 347 L HN 0.246 nan 8.230 nan 0.000 0.423 348 E N 1.160 121.390 120.200 0.050 0.000 2.248 348 E HA 0.211 4.516 4.350 -0.074 0.000 0.272 348 E C -0.714 175.903 176.600 0.028 0.000 1.008 348 E CA -0.938 55.478 56.400 0.027 0.000 0.856 348 E CB 1.697 31.411 29.700 0.022 0.000 1.120 348 E HN 0.310 nan 8.360 nan 0.000 0.397 349 K N 0.753 121.155 120.400 0.004 0.000 2.511 349 K HA -0.149 4.127 4.320 -0.074 0.000 0.277 349 K C 0.684 177.308 176.600 0.039 0.000 1.025 349 K CA 1.326 57.618 56.287 0.008 0.000 1.112 349 K CB -0.206 32.283 32.500 -0.019 0.000 0.859 349 K HN 0.808 nan 8.250 nan 0.000 0.485 350 G N 3.242 112.111 108.800 0.115 0.000 2.199 350 G HA2 -0.218 3.697 3.960 -0.074 0.000 0.254 350 G HA3 -0.218 3.697 3.960 -0.074 0.000 0.254 350 G C -0.259 174.719 174.900 0.129 0.000 0.982 350 G CA 0.220 45.387 45.100 0.112 0.000 0.632 350 G HN 0.731 nan 8.290 nan 0.000 0.529 351 D N 0.979 121.455 120.400 0.126 0.000 2.414 351 D HA 0.421 5.017 4.640 -0.074 0.000 0.242 351 D C 0.549 176.932 176.300 0.138 0.000 1.129 351 D CA 0.219 54.281 54.000 0.103 0.000 0.885 351 D CB 1.005 41.861 40.800 0.094 0.000 1.198 351 D HN 0.545 nan 8.370 nan 0.000 0.437 352 E N 1.789 122.031 120.200 0.071 0.000 2.231 352 E HA 0.426 4.732 4.350 -0.074 0.000 0.277 352 E C -0.926 175.619 176.600 -0.092 0.000 0.999 352 E CA -0.609 55.808 56.400 0.028 0.000 0.827 352 E CB 0.773 30.472 29.700 -0.002 0.000 1.101 352 E HN 0.319 nan 8.360 nan 0.000 0.393 353 L N 3.712 124.835 121.223 -0.167 0.000 2.342 353 L HA 0.527 4.822 4.340 -0.074 0.000 0.271 353 L C -0.419 176.191 176.870 -0.434 0.000 1.008 353 L CA -1.110 53.530 54.840 -0.334 0.000 0.818 353 L CB 1.739 43.552 42.059 -0.411 0.000 1.296 353 L HN 0.592 nan 8.230 nan 0.000 0.427 354 M N 2.412 121.644 119.600 -0.614 0.000 2.243 354 M HA 0.460 4.895 4.480 -0.074 0.000 0.324 354 M C -1.197 174.733 176.300 -0.616 0.000 1.031 354 M CA -0.374 54.514 55.300 -0.687 0.000 0.949 354 M CB 1.796 33.740 32.600 -1.094 0.000 1.615 354 M HN 0.216 nan 8.290 nan 0.000 0.430 355 V N 5.964 125.454 119.914 -0.708 0.000 2.383 355 V HA 0.313 4.388 4.120 -0.074 0.000 0.275 355 V C -0.396 175.430 176.094 -0.445 0.000 1.036 355 V CA -0.736 61.157 62.300 -0.677 0.000 0.889 355 V CB 1.253 32.362 31.823 -1.191 0.000 0.985 355 V HN 0.646 nan 8.190 nan 0.000 0.459 356 L N 7.017 128.097 121.223 -0.238 0.000 2.315 356 L HA 0.396 4.692 4.340 -0.074 0.000 0.278 356 L C 0.973 177.750 176.870 -0.154 0.000 1.088 356 L CA 0.508 55.282 54.840 -0.111 0.000 0.899 356 L CB 0.482 42.538 42.059 -0.005 0.000 1.277 356 L HN 0.642 nan 8.230 nan 0.000 0.431 357 I N 5.324 125.781 120.570 -0.188 0.000 2.226 357 I HA -0.164 3.962 4.170 -0.074 0.000 0.245 357 I C -0.559 175.288 176.117 -0.451 0.000 1.100 357 I CA 0.970 62.071 61.300 -0.332 0.000 1.374 357 I CB -1.057 36.767 38.000 -0.293 0.000 1.057 357 I HN 0.432 nan 8.210 nan 0.000 0.413 358 P HA -0.173 nan 4.420 nan 0.000 0.218 358 P C 1.572 178.749 177.300 -0.205 0.000 1.148 358 P CA 1.247 64.183 63.100 -0.273 0.000 0.822 358 P CB -0.008 31.575 31.700 -0.194 0.000 0.784 359 Q N -1.125 118.599 119.800 -0.127 0.000 2.163 359 Q HA -0.031 4.265 4.340 -0.074 0.000 0.198 359 Q C 2.110 178.105 176.000 -0.007 0.000 0.954 359 Q CA 0.741 56.512 55.803 -0.053 0.000 0.851 359 Q CB -1.246 27.488 28.738 -0.007 0.000 0.928 359 Q HN 0.217 nan 8.270 nan 0.000 0.459 360 L N 0.981 122.188 121.223 -0.026 0.000 2.043 360 L HA -0.201 4.094 4.340 -0.074 0.000 0.212 360 L C 1.754 178.796 176.870 0.286 0.000 1.075 360 L CA 1.956 56.851 54.840 0.091 0.000 0.752 360 L CB -0.649 41.433 42.059 0.038 0.000 0.891 360 L HN 0.214 nan 8.230 nan 0.000 0.432 361 H N -0.402 118.693 119.070 0.042 0.000 2.563 361 H HA 0.149 4.660 4.556 -0.076 0.000 0.272 361 H C 1.375 176.480 175.328 -0.372 0.000 1.005 361 H CA 0.572 56.542 56.048 -0.129 0.000 1.171 361 H CB -0.085 29.549 29.762 -0.214 0.000 1.351 361 H HN 0.401 nan 8.280 nan 0.000 0.602 362 R N 0.077 120.570 120.500 -0.011 0.000 2.565 362 R HA 0.047 4.342 4.340 -0.074 0.000 0.347 362 R C -0.248 176.128 176.300 0.126 0.000 1.010 362 R CA -0.197 55.883 56.100 -0.032 0.000 1.126 362 R CB 0.836 31.091 30.300 -0.074 0.000 1.331 362 R HN 0.024 nan 8.270 nan 0.000 0.552 363 D N 1.756 122.320 120.400 0.274 0.000 2.349 363 D HA -0.023 4.573 4.640 -0.074 0.000 0.266 363 D C 0.571 177.033 176.300 0.268 0.000 1.293 363 D CA 0.505 54.655 54.000 0.250 0.000 0.926 363 D CB 0.858 41.806 40.800 0.247 0.000 1.090 363 D HN 0.023 nan 8.370 nan 0.000 0.502 364 K N 1.482 121.975 120.400 0.156 0.000 2.209 364 K HA -0.118 4.157 4.320 -0.074 0.000 0.204 364 K C 1.842 178.491 176.600 0.083 0.000 1.048 364 K CA 1.379 57.742 56.287 0.125 0.000 0.940 364 K CB -0.020 32.526 32.500 0.077 0.000 0.729 364 K HN 0.535 nan 8.250 nan 0.000 0.451 365 T N -0.824 113.765 114.554 0.058 0.000 3.035 365 T HA -0.008 4.297 4.350 -0.074 0.000 0.268 365 T C 1.717 176.386 174.700 -0.052 0.000 1.109 365 T CA 0.534 62.639 62.100 0.008 0.000 1.119 365 T CB 0.011 68.885 68.868 0.010 0.000 0.900 365 T HN -0.030 nan 8.240 nan 0.000 0.503 366 I N -1.355 119.163 120.570 -0.086 0.000 2.810 366 I HA 0.239 4.364 4.170 -0.074 0.000 0.262 366 I C 1.593 177.440 176.117 -0.449 0.000 1.131 366 I CA 0.505 61.597 61.300 -0.347 0.000 1.453 366 I CB -0.723 36.941 38.000 -0.559 0.000 1.161 366 I HN 0.335 nan 8.210 nan 0.000 0.444 367 W N 1.600 122.866 121.300 -0.057 0.000 3.114 367 W HA 0.437 5.055 4.660 -0.069 0.000 0.279 367 W C 1.271 177.740 176.519 -0.083 0.000 1.277 367 W CA 0.916 58.204 57.345 -0.095 0.000 1.630 367 W CB 0.132 29.536 29.460 -0.094 0.000 1.087 367 W HN 0.228 nan 8.180 nan 0.000 0.637 368 G N 0.797 109.664 108.800 0.111 0.000 2.631 368 G HA2 -0.244 3.671 3.960 -0.074 0.000 0.504 368 G HA3 -0.244 3.671 3.960 -0.074 0.000 0.504 368 G C -0.031 174.915 174.900 0.076 0.000 1.306 368 G CA -0.193 44.944 45.100 0.062 0.000 0.897 368 G HN -0.012 nan 8.290 nan 0.000 0.520 369 D N 0.315 120.744 120.400 0.047 0.000 2.234 369 D HA 0.019 4.615 4.640 -0.074 0.000 0.205 369 D C 1.844 178.167 176.300 0.038 0.000 0.962 369 D CA 1.337 55.363 54.000 0.042 0.000 0.855 369 D CB -0.147 40.672 40.800 0.030 0.000 0.951 369 D HN 0.625 nan 8.370 nan 0.000 0.500 370 D N 1.178 121.598 120.400 0.035 0.000 2.396 370 D HA -0.093 4.502 4.640 -0.074 0.000 0.255 370 D C 1.822 178.124 176.300 0.005 0.000 1.224 370 D CA 0.023 54.037 54.000 0.023 0.000 0.894 370 D CB -0.634 40.178 40.800 0.020 0.000 0.939 370 D HN 0.164 nan 8.370 nan 0.000 0.506 371 V N -1.815 118.101 119.914 0.004 0.000 2.568 371 V HA -0.213 3.862 4.120 -0.074 0.000 0.253 371 V C 1.702 177.739 176.094 -0.096 0.000 1.072 371 V CA 1.336 63.605 62.300 -0.053 0.000 1.084 371 V CB -0.469 31.329 31.823 -0.042 0.000 0.676 371 V HN 0.042 nan 8.190 nan 0.000 0.469 372 E N 0.425 120.603 120.200 -0.037 0.000 2.482 372 E HA 0.062 4.368 4.350 -0.074 0.000 0.196 372 E C 0.573 177.189 176.600 0.025 0.000 1.047 372 E CA 0.146 56.541 56.400 -0.008 0.000 0.869 372 E CB -0.069 29.657 29.700 0.044 0.000 0.836 372 E HN 0.751 nan 8.360 nan 0.000 0.520 373 E N 0.438 120.641 120.200 0.006 0.000 2.331 373 E HA 0.105 4.411 4.350 -0.074 0.000 0.272 373 E C -0.453 176.140 176.600 -0.012 0.000 1.036 373 E CA -0.576 55.848 56.400 0.040 0.000 0.864 373 E CB 0.719 30.443 29.700 0.039 0.000 1.035 373 E HN -0.055 nan 8.360 nan 0.000 0.408 374 F N 2.995 122.876 119.950 -0.115 0.000 2.405 374 F HA 0.194 4.679 4.527 -0.071 0.000 0.358 374 F C 0.363 176.110 175.800 -0.088 0.000 1.151 374 F CA -0.293 57.573 58.000 -0.224 0.000 1.161 374 F CB 0.254 39.110 39.000 -0.241 0.000 1.245 374 F HN 0.204 nan 8.300 nan 0.000 0.545 375 R N 7.852 128.055 120.500 -0.496 0.000 2.576 375 R HA 0.346 4.641 4.340 -0.074 0.000 0.283 375 R C -2.366 173.720 176.300 -0.357 0.000 1.493 375 R CA -1.620 54.305 56.100 -0.291 0.000 1.170 375 R CB 1.015 31.242 30.300 -0.121 0.000 1.189 375 R HN 0.267 nan 8.270 nan 0.000 0.542 376 P HA -0.100 nan 4.420 nan 0.000 0.222 376 P C 0.186 177.433 177.300 -0.089 0.000 1.147 376 P CA 0.908 63.794 63.100 -0.357 0.000 0.790 376 P CB 0.414 31.769 31.700 -0.575 0.000 0.780 377 E N -0.108 120.088 120.200 -0.007 0.000 2.267 377 E HA -0.193 4.112 4.350 -0.074 0.000 0.197 377 E C 1.958 178.550 176.600 -0.013 0.000 0.998 377 E CA 0.738 57.172 56.400 0.057 0.000 0.830 377 E CB -0.744 29.005 29.700 0.080 0.000 0.751 377 E HN 0.413 nan 8.360 nan 0.000 0.491 378 R N -0.079 120.374 120.500 -0.079 0.000 2.249 378 R HA -0.114 4.181 4.340 -0.074 0.000 0.230 378 R C 0.723 176.792 176.300 -0.385 0.000 1.121 378 R CA 1.163 57.141 56.100 -0.203 0.000 0.997 378 R CB -0.412 29.767 30.300 -0.202 0.000 0.867 378 R HN 0.143 nan 8.270 nan 0.000 0.465 379 F N 1.114 120.995 119.950 -0.115 0.000 2.639 379 F HA 0.287 4.768 4.527 -0.076 0.000 0.300 379 F C 2.424 178.181 175.800 -0.072 0.000 1.109 379 F CA 0.415 58.340 58.000 -0.124 0.000 1.335 379 F CB 0.208 39.090 39.000 -0.197 0.000 1.014 379 F HN 0.250 nan 8.300 nan 0.000 0.537 380 E N 0.835 121.063 120.200 0.047 0.000 2.049 380 E HA -0.267 4.038 4.350 -0.074 0.000 0.198 380 E C 0.992 177.619 176.600 0.044 0.000 1.007 380 E CA 1.781 58.215 56.400 0.056 0.000 0.809 380 E CB -0.558 29.163 29.700 0.035 0.000 0.749 380 E HN 0.312 nan 8.360 nan 0.000 0.450 381 N N -0.000 118.704 118.700 0.008 0.000 2.706 381 N HA 0.284 4.980 4.740 -0.074 0.000 0.240 381 N C -2.471 173.035 175.510 -0.007 0.000 1.039 381 N CA -2.293 50.758 53.050 0.002 0.000 0.888 381 N CB 1.790 40.265 38.487 -0.020 0.000 1.128 381 N HN -0.108 nan 8.380 nan 0.000 0.512 382 P HA 0.002 nan 4.420 nan 0.000 0.228 382 P C 0.211 177.529 177.300 0.031 0.000 1.151 382 P CA 0.838 63.977 63.100 0.065 0.000 0.770 382 P CB 0.382 32.153 31.700 0.119 0.000 0.786 383 S N -1.125 114.580 115.700 0.007 0.000 2.548 383 S HA 0.204 4.629 4.470 -0.074 0.000 0.215 383 S C 1.894 176.470 174.600 -0.040 0.000 0.976 383 S CA 0.392 58.589 58.200 -0.005 0.000 0.908 383 S CB -0.400 62.803 63.200 0.004 0.000 0.781 383 S HN 0.128 nan 8.310 nan 0.000 0.519 384 A N 2.539 125.320 122.820 -0.065 0.000 1.908 384 A HA 0.035 4.311 4.320 -0.074 0.000 0.218 384 A C 1.027 178.520 177.584 -0.152 0.000 1.181 384 A CA 0.720 52.693 52.037 -0.106 0.000 0.627 384 A CB -0.688 18.236 19.000 -0.125 0.000 0.818 384 A HN 0.444 nan 8.150 nan 0.000 0.445 385 I N 1.287 121.752 120.570 -0.175 0.000 2.741 385 I HA 0.057 4.183 4.170 -0.074 0.000 0.288 385 I C -2.295 173.724 176.117 -0.163 0.000 1.192 385 I CA -1.236 59.913 61.300 -0.251 0.000 1.426 385 I CB -0.483 37.405 38.000 -0.186 0.000 1.367 385 I HN 0.092 nan 8.210 nan 0.000 0.563 386 P HA 0.062 nan 4.420 nan 0.000 0.271 386 P C -0.118 177.138 177.300 -0.072 0.000 1.218 386 P CA -0.406 62.620 63.100 -0.123 0.000 0.780 386 P CB 0.457 32.074 31.700 -0.140 0.000 0.901 387 Q N 2.142 121.890 119.800 -0.088 0.000 2.368 387 Q HA -0.171 4.124 4.340 -0.074 0.000 0.331 387 Q C 0.257 176.182 176.000 -0.125 0.000 1.086 387 Q CA 0.734 56.415 55.803 -0.204 0.000 1.031 387 Q CB -0.078 28.502 28.738 -0.263 0.000 1.125 387 Q HN 0.592 nan 8.270 nan 0.000 0.389 388 H N 0.032 119.177 119.070 0.124 0.000 3.010 388 H HA -0.269 4.242 4.556 -0.075 0.000 0.272 388 H C 0.635 176.076 175.328 0.189 0.000 1.151 388 H CA 0.904 57.043 56.048 0.151 0.000 1.159 388 H CB -1.762 28.067 29.762 0.112 0.000 1.295 388 H HN 0.657 nan 8.280 nan 0.000 0.344 389 A N -0.010 122.962 122.820 0.253 0.000 2.021 389 A HA 0.181 4.456 4.320 -0.074 0.000 0.216 389 A C 0.709 178.677 177.584 0.640 0.000 1.163 389 A CA 0.701 52.925 52.037 0.312 0.000 0.676 389 A CB 0.251 19.263 19.000 0.020 0.000 0.818 389 A HN 0.192 nan 8.150 nan 0.000 0.453 390 F N 0.602 120.803 119.950 0.417 0.000 2.577 390 F HA 0.485 4.966 4.527 -0.076 0.000 0.344 390 F C -0.332 175.738 175.800 0.450 0.000 1.145 390 F CA -0.978 57.303 58.000 0.469 0.000 0.996 390 F CB 1.269 40.538 39.000 0.450 0.000 1.248 390 F HN -0.091 nan 8.300 nan 0.000 0.447 391 K N 7.371 127.940 120.400 0.281 0.000 3.271 391 K HA 0.213 4.488 4.320 -0.074 0.000 0.192 391 K C -2.326 174.245 176.600 -0.048 0.000 1.108 391 K CA -1.191 55.161 56.287 0.109 0.000 0.902 391 K CB 0.947 33.601 32.500 0.258 0.000 0.889 391 K HN 0.330 nan 8.250 nan 0.000 0.520 392 P HA -0.082 nan 4.420 nan 0.000 0.226 392 P C 0.421 177.395 177.300 -0.543 0.000 1.153 392 P CA 0.798 63.651 63.100 -0.412 0.000 0.777 392 P CB 0.048 31.354 31.700 -0.657 0.000 0.794 393 F N -0.106 119.784 119.950 -0.101 0.000 2.639 393 F HA 0.413 4.897 4.527 -0.071 0.000 0.300 393 F C 1.743 177.452 175.800 -0.152 0.000 1.109 393 F CA 0.403 58.358 58.000 -0.076 0.000 1.335 393 F CB -0.080 38.899 39.000 -0.035 0.000 1.014 393 F HN 0.046 nan 8.300 nan 0.000 0.537 394 G N 1.298 109.993 108.800 -0.175 0.000 2.584 394 G HA2 -0.279 3.636 3.960 -0.074 0.000 0.229 394 G HA3 -0.279 3.636 3.960 -0.074 0.000 0.229 394 G C -0.860 173.842 174.900 -0.330 0.000 1.320 394 G CA -0.439 44.289 45.100 -0.620 0.000 0.891 394 G HN 0.400 nan 8.290 nan 0.000 0.573 395 N N 0.470 118.957 118.700 -0.353 0.000 2.249 395 N HA 0.528 5.224 4.740 -0.074 0.000 0.296 395 N C 0.790 176.301 175.510 0.001 0.000 1.051 395 N CA 0.949 53.961 53.050 -0.064 0.000 0.815 395 N CB 1.573 40.064 38.487 0.007 0.000 1.487 395 N HN 2.375 nan 8.380 nan 0.000 0.475 396 G N 2.851 111.701 108.800 0.083 0.000 2.566 396 G HA2 -0.390 3.525 3.960 -0.074 0.000 0.280 396 G HA3 -0.390 3.525 3.960 -0.074 0.000 0.280 396 G C 0.619 175.573 174.900 0.091 0.000 1.225 396 G CA 0.773 45.928 45.100 0.092 0.000 0.966 396 G HN 0.785 nan 8.290 nan 0.000 0.560 397 Q N -0.224 119.623 119.800 0.078 0.000 2.435 397 Q HA 0.127 4.423 4.340 -0.074 0.000 0.207 397 Q C 1.802 177.880 176.000 0.131 0.000 0.956 397 Q CA 1.135 57.016 55.803 0.130 0.000 0.917 397 Q CB 0.129 28.922 28.738 0.091 0.000 0.997 397 Q HN 0.406 nan 8.270 nan 0.000 0.497 398 R N 0.708 121.212 120.500 0.007 0.000 2.466 398 R HA 0.406 4.701 4.340 -0.074 0.000 0.279 398 R C 0.102 176.404 176.300 0.004 0.000 0.976 398 R CA 0.322 56.412 56.100 -0.016 0.000 1.081 398 R CB 0.108 30.310 30.300 -0.163 0.000 1.215 398 R HN 0.327 nan 8.270 nan 0.000 0.546 399 A N 0.321 123.166 122.820 0.041 0.000 2.310 399 A HA 0.090 4.365 4.320 -0.074 0.000 0.260 399 A C 0.184 177.819 177.584 0.086 0.000 1.112 399 A CA -0.378 51.676 52.037 0.028 0.000 0.804 399 A CB 0.328 19.365 19.000 0.061 0.000 1.081 399 A HN 0.427 nan 8.150 nan 0.000 0.499 400 C N 1.343 120.706 119.300 0.106 0.000 2.657 400 C HA 0.187 4.602 4.460 -0.074 0.000 0.404 400 C C 1.746 176.717 174.990 -0.030 0.000 1.369 400 C CA 0.052 59.129 59.018 0.097 0.000 1.665 400 C CB -2.103 25.797 27.740 0.267 0.000 2.453 400 C HN 0.738 nan 8.230 nan 0.000 0.599 401 I N 4.644 125.142 120.570 -0.119 0.000 2.614 401 I HA 0.042 4.167 4.170 -0.074 0.000 0.258 401 I C 2.053 177.835 176.117 -0.557 0.000 1.189 401 I CA 1.637 62.752 61.300 -0.307 0.000 1.462 401 I CB -0.039 37.720 38.000 -0.402 0.000 1.092 401 I HN 0.921 nan 8.210 nan 0.000 0.442 402 G N 0.488 109.005 108.800 -0.471 0.000 3.026 402 G HA2 -0.144 3.771 3.960 -0.074 0.000 0.208 402 G HA3 -0.144 3.771 3.960 -0.074 0.000 0.208 402 G C 1.481 176.363 174.900 -0.031 0.000 1.169 402 G CA 0.048 44.964 45.100 -0.307 0.000 0.788 402 G HN 0.362 nan 8.290 nan 0.000 0.533 403 K N 0.151 120.435 120.400 -0.193 0.000 2.026 403 K HA -0.175 4.100 4.320 -0.074 0.000 0.208 403 K C 2.357 178.796 176.600 -0.268 0.000 1.048 403 K CA 1.515 57.455 56.287 -0.579 0.000 0.929 403 K CB -0.045 31.894 32.500 -0.936 0.000 0.713 403 K HN 0.199 nan 8.250 nan 0.000 0.439 404 Q N -0.105 119.666 119.800 -0.048 0.000 2.124 404 Q HA -0.114 4.181 4.340 -0.074 0.000 0.202 404 Q C 1.782 177.921 176.000 0.233 0.000 0.977 404 Q CA 1.660 57.519 55.803 0.094 0.000 0.850 404 Q CB -0.389 28.435 28.738 0.143 0.000 0.901 404 Q HN 0.380 nan 8.270 nan 0.000 0.429 405 F N 0.685 120.728 119.950 0.155 0.000 2.102 405 F HA -0.136 4.346 4.527 -0.075 0.000 0.298 405 F C 2.001 177.912 175.800 0.186 0.000 1.105 405 F CA 1.301 59.419 58.000 0.195 0.000 1.239 405 F CB -0.553 38.565 39.000 0.197 0.000 0.991 405 F HN 0.058 nan 8.300 nan 0.000 0.474 406 A N 0.576 123.680 122.820 0.474 0.000 1.908 406 A HA -0.152 4.124 4.320 -0.074 0.000 0.218 406 A C 2.322 180.069 177.584 0.270 0.000 1.181 406 A CA 1.919 54.190 52.037 0.389 0.000 0.627 406 A CB -1.185 18.063 19.000 0.413 0.000 0.818 406 A HN 0.495 nan 8.150 nan 0.000 0.445 407 L N -2.026 119.325 121.223 0.214 0.000 2.156 407 L HA -0.117 4.178 4.340 -0.074 0.000 0.208 407 L C 2.587 179.539 176.870 0.137 0.000 1.095 407 L CA 1.479 56.426 54.840 0.178 0.000 0.770 407 L CB -0.540 41.598 42.059 0.131 0.000 0.914 407 L HN 0.608 nan 8.230 nan 0.000 0.439 408 H N 0.235 119.340 119.070 0.058 0.000 2.326 408 H HA -0.221 4.291 4.556 -0.074 0.000 0.301 408 H C 2.156 177.486 175.328 0.003 0.000 1.081 408 H CA 2.035 58.098 56.048 0.025 0.000 1.334 408 H CB 0.242 30.020 29.762 0.028 0.000 1.385 408 H HN 0.273 nan 8.280 nan 0.000 0.504 409 E N 0.427 120.644 120.200 0.027 0.000 2.049 409 E HA -0.197 4.108 4.350 -0.074 0.000 0.198 409 E C 2.227 178.836 176.600 0.014 0.000 1.007 409 E CA 1.842 58.231 56.400 -0.019 0.000 0.809 409 E CB -0.654 29.056 29.700 0.017 0.000 0.749 409 E HN 0.511 nan 8.360 nan 0.000 0.450 410 A N -0.458 122.407 122.820 0.076 0.000 1.969 410 A HA -0.101 4.174 4.320 -0.074 0.000 0.218 410 A C 2.445 180.062 177.584 0.054 0.000 1.169 410 A CA 1.866 53.959 52.037 0.093 0.000 0.635 410 A CB -0.892 18.197 19.000 0.148 0.000 0.810 410 A HN 0.398 nan 8.150 nan 0.000 0.445 411 T N 0.162 114.722 114.554 0.010 0.000 2.737 411 T HA -0.104 4.201 4.350 -0.074 0.000 0.265 411 T C 1.855 176.527 174.700 -0.047 0.000 1.038 411 T CA 1.404 63.495 62.100 -0.015 0.000 1.144 411 T CB -0.389 68.448 68.868 -0.051 0.000 0.866 411 T HN 0.335 nan 8.240 nan 0.000 0.434 412 L N 1.473 122.612 121.223 -0.139 0.000 1.990 412 L HA -0.090 4.205 4.340 -0.074 0.000 0.213 412 L C 2.396 179.255 176.870 -0.019 0.000 1.072 412 L CA 1.786 56.557 54.840 -0.114 0.000 0.755 412 L CB -0.870 41.075 42.059 -0.190 0.000 0.889 412 L HN 0.083 nan 8.230 nan 0.000 0.432 413 V N -0.767 119.145 119.914 -0.003 0.000 2.323 413 V HA -0.214 3.861 4.120 -0.074 0.000 0.244 413 V C 2.463 178.607 176.094 0.083 0.000 1.041 413 V CA 1.526 63.843 62.300 0.029 0.000 1.025 413 V CB -0.592 31.248 31.823 0.028 0.000 0.656 413 V HN 0.524 nan 8.190 nan 0.000 0.451 414 L N 1.396 122.677 121.223 0.096 0.000 2.042 414 L HA -0.045 4.250 4.340 -0.074 0.000 0.210 414 L C 2.321 179.285 176.870 0.156 0.000 1.076 414 L CA 2.446 57.367 54.840 0.135 0.000 0.749 414 L CB -1.308 40.826 42.059 0.126 0.000 0.893 414 L HN 0.276 nan 8.230 nan 0.000 0.432 415 G N -0.626 108.242 108.800 0.114 0.000 2.459 415 G HA2 -0.330 3.586 3.960 -0.074 0.000 0.217 415 G HA3 -0.330 3.586 3.960 -0.074 0.000 0.217 415 G C 1.552 176.534 174.900 0.138 0.000 1.183 415 G CA 1.225 46.391 45.100 0.110 0.000 0.776 415 G HN 0.436 nan 8.290 nan 0.000 0.552 416 M N -0.268 119.420 119.600 0.146 0.000 2.108 416 M HA -0.009 4.427 4.480 -0.074 0.000 0.261 416 M C 2.755 179.263 176.300 0.347 0.000 1.066 416 M CA 1.485 56.922 55.300 0.228 0.000 1.107 416 M CB -0.359 32.354 32.600 0.188 0.000 1.356 416 M HN 0.201 nan 8.290 nan 0.000 0.406 417 M N -0.083 119.744 119.600 0.377 0.000 2.108 417 M HA -0.212 4.223 4.480 -0.074 0.000 0.261 417 M C 2.005 178.732 176.300 0.712 0.000 1.066 417 M CA 1.638 57.343 55.300 0.675 0.000 1.107 417 M CB -0.430 32.538 32.600 0.613 0.000 1.356 417 M HN 0.261 nan 8.290 nan 0.000 0.406 418 L N -0.435 121.063 121.223 0.459 0.000 2.313 418 L HA -0.139 4.157 4.340 -0.074 0.000 0.214 418 L C 2.484 179.476 176.870 0.203 0.000 1.119 418 L CA 0.853 55.931 54.840 0.396 0.000 0.809 418 L CB -0.516 41.706 42.059 0.271 0.000 0.933 418 L HN 0.307 nan 8.230 nan 0.000 0.449 419 K N -0.714 119.737 120.400 0.085 0.000 2.103 419 K HA -0.143 4.133 4.320 -0.074 0.000 0.204 419 K C 1.959 178.361 176.600 -0.329 0.000 1.052 419 K CA 1.099 57.299 56.287 -0.146 0.000 0.945 419 K CB 0.071 32.406 32.500 -0.276 0.000 0.722 419 K HN 0.368 nan 8.250 nan 0.000 0.443 420 H N -1.440 117.539 119.070 -0.152 0.000 2.547 420 H HA 0.134 4.645 4.556 -0.075 0.000 0.272 420 H C -0.237 174.540 175.328 -0.918 0.000 0.971 420 H CA 0.475 56.183 56.048 -0.567 0.000 1.245 420 H CB 0.405 29.680 29.762 -0.811 0.000 1.440 420 H HN 0.020 nan 8.280 nan 0.000 0.540 421 F N 0.426 120.393 119.950 0.029 0.000 2.588 421 F HA 0.297 4.780 4.527 -0.072 0.000 0.314 421 F C 0.016 175.612 175.800 -0.340 0.000 1.069 421 F CA -1.220 56.624 58.000 -0.261 0.000 0.931 421 F CB 1.549 40.163 39.000 -0.642 0.000 1.260 421 F HN -0.242 nan 8.300 nan 0.000 0.465 422 D N 1.120 121.427 120.400 -0.154 0.000 2.193 422 D HA 0.398 4.994 4.640 -0.074 0.000 0.249 422 D C -1.032 175.047 176.300 -0.370 0.000 1.034 422 D CA 0.076 54.000 54.000 -0.126 0.000 0.902 422 D CB 1.615 42.399 40.800 -0.027 0.000 1.182 422 D HN 0.170 nan 8.370 nan 0.000 0.436 423 F N 0.561 120.563 119.950 0.086 0.000 2.508 423 F HA 0.278 4.761 4.527 -0.074 0.000 0.325 423 F C 0.735 176.543 175.800 0.013 0.000 1.090 423 F CA -0.769 57.243 58.000 0.021 0.000 0.945 423 F CB 1.943 40.964 39.000 0.035 0.000 1.156 423 F HN 0.085 nan 8.300 nan 0.000 0.463 424 E N 1.744 122.037 120.200 0.155 0.000 2.224 424 E HA 0.118 4.424 4.350 -0.074 0.000 0.265 424 E C -1.599 175.097 176.600 0.159 0.000 0.878 424 E CA -0.689 55.779 56.400 0.115 0.000 0.759 424 E CB 1.472 31.200 29.700 0.046 0.000 1.164 424 E HN 0.584 nan 8.360 nan 0.000 0.414 425 D N 3.444 123.940 120.400 0.161 0.000 2.551 425 D HA 0.006 4.602 4.640 -0.074 0.000 0.223 425 D C 0.913 177.299 176.300 0.144 0.000 1.144 425 D CA 0.008 54.114 54.000 0.177 0.000 1.025 425 D CB -0.218 40.673 40.800 0.152 0.000 1.085 425 D HN 0.622 nan 8.370 nan 0.000 0.506 426 H N -0.536 118.534 119.070 0.001 0.000 2.546 426 H HA -0.005 4.510 4.556 -0.068 0.000 0.277 426 H C 1.335 176.656 175.328 -0.013 0.000 1.004 426 H CA 1.197 57.235 56.048 -0.016 0.000 1.231 426 H CB 0.127 29.862 29.762 -0.046 0.000 1.382 426 H HN 0.217 nan 8.280 nan 0.000 0.580 427 T N -3.010 111.293 114.554 -0.419 0.000 3.069 427 T HA 0.024 4.329 4.350 -0.074 0.000 0.252 427 T C 0.695 175.347 174.700 -0.080 0.000 1.053 427 T CA -0.011 61.909 62.100 -0.301 0.000 0.964 427 T CB -0.375 68.274 68.868 -0.364 0.000 1.005 427 T HN 0.423 nan 8.240 nan 0.000 0.532 428 N N 1.417 120.111 118.700 -0.011 0.000 2.688 428 N HA -0.235 4.461 4.740 -0.074 0.000 0.258 428 N C -0.521 175.030 175.510 0.069 0.000 1.016 428 N CA 0.168 53.238 53.050 0.033 0.000 0.747 428 N CB -2.288 36.199 38.487 0.001 0.000 0.895 428 N HN 0.785 nan 8.380 nan 0.000 0.543 429 Y N 0.685 121.000 120.300 0.024 0.000 2.810 429 Y HA 0.083 4.622 4.550 -0.019 0.000 0.332 429 Y C 0.678 176.622 175.900 0.073 0.000 1.243 429 Y CA 0.411 58.553 58.100 0.069 0.000 1.537 429 Y CB 0.468 39.071 38.460 0.238 0.000 1.265 429 Y HN 0.251 nan 8.280 nan 0.000 0.572 430 E N 6.714 126.520 120.200 -0.658 0.000 2.115 430 E HA 0.142 4.447 4.350 -0.074 0.000 0.282 430 E C -1.136 174.778 176.600 -1.144 0.000 0.987 430 E CA -1.118 54.889 56.400 -0.656 0.000 0.797 430 E CB 0.959 30.463 29.700 -0.326 0.000 1.086 430 E HN 0.706 nan 8.360 nan 0.000 0.397 431 L N 4.835 125.565 121.223 -0.820 0.000 2.628 431 L HA -0.025 4.270 4.340 -0.074 0.000 0.274 431 L C -0.479 176.112 176.870 -0.464 0.000 1.209 431 L CA 0.961 55.367 54.840 -0.723 0.000 0.930 431 L CB 0.192 41.911 42.059 -0.568 0.000 1.183 431 L HN 0.373 nan 8.230 nan 0.000 0.492 432 D N 5.510 125.710 120.400 -0.333 0.000 2.473 432 D HA 0.279 4.874 4.640 -0.074 0.000 0.253 432 D C -0.719 175.469 176.300 -0.187 0.000 1.233 432 D CA -0.248 53.627 54.000 -0.209 0.000 0.908 432 D CB 0.632 41.354 40.800 -0.131 0.000 1.170 432 D HN 0.460 nan 8.370 nan 0.000 0.558 433 I N 3.588 124.012 120.570 -0.243 0.000 2.291 433 I HA 0.160 4.285 4.170 -0.074 0.000 0.292 433 I C 0.800 176.830 176.117 -0.145 0.000 1.064 433 I CA -0.514 60.640 61.300 -0.243 0.000 1.269 433 I CB 0.688 38.431 38.000 -0.428 0.000 1.418 433 I HN 0.108 nan 8.210 nan 0.000 0.485 434 K N 7.079 127.417 120.400 -0.103 0.000 2.249 434 K HA 0.249 4.524 4.320 -0.074 0.000 0.280 434 K C -0.438 176.143 176.600 -0.031 0.000 1.033 434 K CA -0.330 55.922 56.287 -0.059 0.000 0.946 434 K CB 0.751 33.222 32.500 -0.048 0.000 1.005 434 K HN 0.506 nan 8.250 nan 0.000 0.469 435 E N 3.041 123.232 120.200 -0.014 0.000 2.151 435 E HA 0.158 4.463 4.350 -0.074 0.000 0.275 435 E C -0.259 176.356 176.600 0.026 0.000 0.936 435 E CA -0.521 55.887 56.400 0.013 0.000 0.777 435 E CB 1.879 31.587 29.700 0.014 0.000 1.108 435 E HN 0.849 nan 8.360 nan 0.000 0.401 436 T N -0.701 113.880 114.554 0.045 0.000 2.213 436 T HA 0.109 4.414 4.350 -0.074 0.000 0.184 436 T C 0.981 175.733 174.700 0.087 0.000 0.716 436 T CA -0.627 61.509 62.100 0.060 0.000 1.296 436 T CB -0.209 68.694 68.868 0.058 0.000 2.422 436 T HN 0.262 nan 8.240 nan 0.000 0.446 437 L N 2.447 123.740 121.223 0.115 0.000 2.191 437 L HA 0.213 4.508 4.340 -0.074 0.000 0.212 437 L C 1.031 177.975 176.870 0.125 0.000 1.103 437 L CA 2.025 56.953 54.840 0.146 0.000 0.769 437 L CB -0.896 41.283 42.059 0.201 0.000 0.908 437 L HN 1.033 nan 8.230 nan 0.000 0.438 438 T N -3.656 110.955 114.554 0.094 0.000 2.724 438 T HA 0.566 4.872 4.350 -0.074 0.000 0.274 438 T C -0.411 174.344 174.700 0.093 0.000 0.984 438 T CA -0.912 61.243 62.100 0.091 0.000 1.024 438 T CB 1.173 70.074 68.868 0.055 0.000 1.320 438 T HN -0.018 nan 8.240 nan 0.000 0.555 439 L N 0.866 122.173 121.223 0.139 0.000 2.342 439 L HA 0.769 5.064 4.340 -0.074 0.000 0.271 439 L C -0.460 176.527 176.870 0.194 0.000 1.008 439 L CA -1.054 53.896 54.840 0.184 0.000 0.818 439 L CB 1.970 44.202 42.059 0.287 0.000 1.296 439 L HN 0.945 nan 8.230 nan 0.000 0.427 440 K N 1.525 121.936 120.400 0.017 0.000 2.568 440 K HA 0.491 4.766 4.320 -0.074 0.000 0.273 440 K C -3.039 173.261 176.600 -0.500 0.000 0.951 440 K CA -1.642 54.440 56.287 -0.341 0.000 0.854 440 K CB 2.488 34.859 32.500 -0.215 0.000 1.424 440 K HN 0.133 nan 8.250 nan 0.000 0.427 441 P HA 0.072 nan 4.420 nan 0.000 0.256 441 P C -0.819 176.357 177.300 -0.206 0.000 1.689 441 P CA 0.039 62.826 63.100 -0.523 0.000 1.124 441 P CB 0.534 31.762 31.700 -0.786 0.000 1.766 442 E N 2.594 122.733 120.200 -0.102 0.000 2.452 442 E HA 0.172 4.478 4.350 -0.074 0.000 0.261 442 E C 1.209 177.849 176.600 0.068 0.000 0.987 442 E CA 0.739 57.121 56.400 -0.030 0.000 0.926 442 E CB -0.271 29.415 29.700 -0.024 0.000 0.934 442 E HN 0.687 nan 8.360 nan 0.000 0.452 443 G N 3.956 112.764 108.800 0.014 0.000 2.162 443 G HA2 -0.323 3.592 3.960 -0.074 0.000 0.260 443 G HA3 -0.323 3.592 3.960 -0.074 0.000 0.260 443 G C -0.041 174.783 174.900 -0.126 0.000 0.976 443 G CA 0.152 45.270 45.100 0.030 0.000 0.655 443 G HN 0.557 nan 8.290 nan 0.000 0.533 444 F N 2.131 121.703 119.950 -0.629 0.000 2.571 444 F HA 0.482 4.964 4.527 -0.074 0.000 0.384 444 F C 0.617 176.115 175.800 -0.503 0.000 1.058 444 F CA -0.645 56.676 58.000 -1.132 0.000 1.200 444 F CB 0.722 39.135 39.000 -0.978 0.000 1.077 444 F HN 0.604 nan 8.300 nan 0.000 0.558 445 V N 5.910 125.417 119.914 -0.679 0.000 2.962 445 V HA 0.913 4.989 4.120 -0.074 0.000 0.313 445 V C -0.838 174.992 176.094 -0.441 0.000 1.099 445 V CA -0.530 61.488 62.300 -0.470 0.000 0.971 445 V CB 1.034 32.772 31.823 -0.142 0.000 1.028 445 V HN 0.933 nan 8.190 nan 0.000 0.430 446 V N 0.169 119.898 119.914 -0.308 0.000 3.182 446 V HA 0.746 4.821 4.120 -0.074 0.000 0.308 446 V C -0.835 175.102 176.094 -0.262 0.000 1.240 446 V CA -1.079 61.134 62.300 -0.146 0.000 1.063 446 V CB 2.115 33.788 31.823 -0.251 0.000 1.076 446 V HN 1.017 nan 8.190 nan 0.000 0.446 447 K N 0.867 121.088 120.400 -0.297 0.000 2.207 447 K HA 0.878 5.153 4.320 -0.074 0.000 0.255 447 K C -0.692 175.726 176.600 -0.303 0.000 0.941 447 K CA -0.326 55.723 56.287 -0.397 0.000 0.825 447 K CB 2.162 34.395 32.500 -0.446 0.000 1.119 447 K HN 1.174 nan 8.250 nan 0.000 0.430 448 A N 1.544 124.110 122.820 -0.424 0.000 2.330 448 A HA 0.630 4.905 4.320 -0.074 0.000 0.313 448 A C -0.792 176.628 177.584 -0.274 0.000 1.124 448 A CA -0.789 50.923 52.037 -0.542 0.000 0.774 448 A CB 0.994 19.419 19.000 -0.959 0.000 1.198 448 A HN 0.654 nan 8.150 nan 0.000 0.465 449 K N 1.341 121.645 120.400 -0.159 0.000 2.265 449 K HA 0.693 4.968 4.320 -0.074 0.000 0.267 449 K C 0.224 176.879 176.600 0.092 0.000 0.994 449 K CA -0.007 56.266 56.287 -0.024 0.000 0.860 449 K CB 1.213 33.685 32.500 -0.047 0.000 1.099 449 K HN 1.348 nan 8.250 nan 0.000 0.448 450 S N 1.319 117.121 115.700 0.170 0.000 2.549 450 S HA 0.065 4.490 4.470 -0.074 0.000 0.286 450 S C 0.626 175.198 174.600 -0.045 0.000 1.314 450 S CA 0.037 58.281 58.200 0.074 0.000 1.062 450 S CB 0.316 63.561 63.200 0.076 0.000 0.865 450 S HN 0.607 nan 8.310 nan 0.000 0.498 451 K N 2.519 122.840 120.400 -0.133 0.000 2.444 451 K HA 0.116 4.392 4.320 -0.074 0.000 0.193 451 K C -0.027 176.525 176.600 -0.080 0.000 1.024 451 K CA -0.013 56.214 56.287 -0.099 0.000 1.077 451 K CB -0.081 32.343 32.500 -0.125 0.000 0.833 451 K HN 0.694 nan 8.250 nan 0.000 0.517 452 K N 1.006 121.361 120.400 -0.076 0.000 3.156 452 K HA -0.194 4.081 4.320 -0.074 0.000 0.266 452 K C -0.630 175.952 176.600 -0.030 0.000 0.966 452 K CA 0.536 56.796 56.287 -0.044 0.000 0.719 452 K CB -1.840 30.644 32.500 -0.028 0.000 1.333 452 K HN 0.249 nan 8.250 nan 0.000 0.468 453 I N 1.134 121.695 120.570 -0.015 0.000 2.353 453 I HA 0.208 4.334 4.170 -0.074 0.000 0.293 453 I C -1.794 174.378 176.117 0.092 0.000 0.992 453 I CA -2.654 58.649 61.300 0.004 0.000 1.268 453 I CB 0.984 38.920 38.000 -0.107 0.000 1.387 453 I HN -0.099 nan 8.210 nan 0.000 0.478 454 P HA 0.111 nan 4.420 nan 0.000 0.264 454 P C -0.780 176.575 177.300 0.093 0.000 1.183 454 P CA 0.182 63.309 63.100 0.045 0.000 0.763 454 P CB 0.648 32.362 31.700 0.022 0.000 0.807 455 L N 0.000 121.229 121.223 0.009 0.000 2.949 455 L HA 0.000 4.295 4.340 -0.074 0.000 0.249 455 L CA 0.000 54.805 54.840 -0.059 0.000 0.813 455 L CB 0.000 41.896 42.059 -0.271 0.000 0.961 455 L HN 0.000 nan 8.230 nan 0.000 0.502