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 1agn_1_D DATA FIRST_RESID 1 DATA SEQUENCE GTAGKVIKCK AAVLWEQKQP FSIEEIEVAP PKTKEVRIKI LATGICRTDD DATA SEQUENCE HVIKGTMVSK FPVIVGHEAT GIVESIGEGV TTVKPGDKVI PLFLPQCREC DATA SEQUENCE NACRNPDGNL CIRSDIXTGR GVLADGTTRF TCKGKPVHHF MNTSTFTEYT DATA SEQUENCE VVDESSVAKI DDAAPPEKVC LIGCGFSTGY GAAVKTGKVK PGSTCVVFGL DATA SEQUENCE GGVGLSVIMG CKSAGASRII GIDLNKDKFE KAMAVGATEC ISPKDSTKPI DATA SEQUENCE SEVLSEMTGN NVGYTFEVIG HLETMIDALA SCHMNYGTSV VVGVPPSAKM DATA SEQUENCE LTYDPMLLFT GRTWKGCVFG GLKSRDDVPK LVTEFLAKKF DLDQLITHVL DATA SEQUENCE PFKKISEGFE LLNSGQSIRT VLTF 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 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 1 G C 0.000 174.880 174.900 -0.034 0.000 0.946 1 G CA 0.000 45.088 45.100 -0.020 0.000 0.502 2 T N -1.774 112.752 114.554 -0.047 0.000 3.014 2 T HA 0.483 4.833 4.350 -0.000 0.000 0.250 2 T C 1.446 176.108 174.700 -0.063 0.000 1.060 2 T CA 1.117 63.172 62.100 -0.076 0.000 1.040 2 T CB 0.273 69.060 68.868 -0.135 0.000 0.971 2 T HN 1.701 nan 8.240 nan 0.000 0.497 3 A N 1.339 124.135 122.820 -0.040 0.000 2.512 3 A HA 0.497 4.817 4.320 -0.000 0.000 0.278 3 A C 1.688 179.253 177.584 -0.031 0.000 1.128 3 A CA 0.405 52.424 52.037 -0.030 0.000 0.818 3 A CB -1.436 17.553 19.000 -0.017 0.000 1.044 3 A HN 1.370 nan 8.150 nan 0.000 0.526 4 G N 2.176 110.954 108.800 -0.036 0.000 2.231 4 G HA2 -0.170 3.789 3.960 -0.000 0.000 0.206 4 G HA3 -0.170 3.789 3.960 -0.000 0.000 0.206 4 G C 0.157 175.036 174.900 -0.036 0.000 0.996 4 G CA 0.270 45.351 45.100 -0.032 0.000 0.645 4 G HN 0.830 nan 8.290 nan 0.000 0.498 5 K N 0.190 120.563 120.400 -0.045 0.000 2.238 5 K HA 0.744 5.064 4.320 -0.000 0.000 0.239 5 K C 0.073 176.637 176.600 -0.060 0.000 0.987 5 K CA -0.981 55.279 56.287 -0.046 0.000 0.857 5 K CB 2.759 35.231 32.500 -0.046 0.000 1.154 5 K HN 0.020 nan 8.250 nan 0.000 0.439 6 V N 2.612 122.495 119.914 -0.053 0.000 2.715 6 V HA 0.147 4.267 4.120 -0.000 0.000 0.299 6 V C 0.343 176.389 176.094 -0.080 0.000 1.054 6 V CA -0.140 62.126 62.300 -0.057 0.000 1.077 6 V CB 0.283 32.086 31.823 -0.033 0.000 0.972 6 V HN 0.525 nan 8.190 nan 0.000 0.484 7 I N 3.914 124.420 120.570 -0.106 0.000 2.577 7 I HA 0.504 4.674 4.170 -0.000 0.000 0.305 7 I C -0.075 175.993 176.117 -0.082 0.000 0.986 7 I CA -0.856 60.347 61.300 -0.160 0.000 1.189 7 I CB 1.560 39.350 38.000 -0.350 0.000 1.355 7 I HN 0.501 nan 8.210 nan 0.000 0.476 8 K N 4.092 124.448 120.400 -0.073 0.000 2.413 8 K HA 0.617 4.937 4.320 -0.000 0.000 0.257 8 K C -1.121 175.486 176.600 0.013 0.000 0.946 8 K CA -0.474 55.809 56.287 -0.006 0.000 0.823 8 K CB 1.782 34.286 32.500 0.006 0.000 1.109 8 K HN 0.848 nan 8.250 nan 0.000 0.427 9 C N -0.283 119.050 119.300 0.055 0.000 3.316 9 C HA 0.580 5.040 4.460 -0.000 0.000 0.360 9 C C -1.099 173.940 174.990 0.082 0.000 1.560 9 C CA -1.316 57.754 59.018 0.086 0.000 1.229 9 C CB 0.797 28.631 27.740 0.156 0.000 1.823 9 C HN 0.653 nan 8.230 nan 0.000 0.440 10 K N 0.458 120.902 120.400 0.074 0.000 2.118 10 K HA 0.805 5.125 4.320 -0.000 0.000 0.267 10 K C -0.320 176.292 176.600 0.019 0.000 0.991 10 K CA 0.470 56.811 56.287 0.091 0.000 0.916 10 K CB 1.507 34.099 32.500 0.154 0.000 1.041 10 K HN 1.162 nan 8.250 nan 0.000 0.455 11 A N 0.930 123.816 122.820 0.110 0.000 2.574 11 A HA 0.671 4.991 4.320 -0.000 0.000 0.297 11 A C -1.362 176.365 177.584 0.238 0.000 1.062 11 A CA -0.750 51.337 52.037 0.083 0.000 0.686 11 A CB 1.608 20.568 19.000 -0.066 0.000 1.285 11 A HN 0.646 nan 8.150 nan 0.000 0.403 12 A N 1.798 124.787 122.820 0.281 0.000 2.990 12 A HA 0.525 4.845 4.320 -0.000 0.000 0.282 12 A C 0.121 177.669 177.584 -0.061 0.000 1.688 12 A CA -0.116 51.935 52.037 0.023 0.000 1.391 12 A CB -1.038 17.766 19.000 -0.327 0.000 1.112 12 A HN 1.077 nan 8.150 nan 0.000 0.588 13 V N 2.192 122.083 119.914 -0.038 0.000 2.686 13 V HA 0.177 4.296 4.120 -0.000 0.000 0.295 13 V C 0.091 176.158 176.094 -0.045 0.000 1.055 13 V CA -0.127 62.056 62.300 -0.196 0.000 1.050 13 V CB 1.331 32.837 31.823 -0.528 0.000 0.984 13 V HN 0.690 nan 8.190 nan 0.000 0.482 14 L N 4.792 125.994 121.223 -0.035 0.000 2.353 14 L HA 0.442 4.782 4.340 -0.000 0.000 0.270 14 L C -0.132 176.834 176.870 0.161 0.000 1.003 14 L CA 0.005 54.943 54.840 0.164 0.000 0.862 14 L CB 0.991 43.246 42.059 0.327 0.000 1.221 14 L HN 0.714 nan 8.230 nan 0.000 0.430 15 W N 2.194 123.624 121.300 0.218 0.000 2.436 15 W HA 0.106 4.766 4.660 -0.000 0.000 0.284 15 W C 0.752 177.320 176.519 0.081 0.000 1.225 15 W CA 0.273 57.727 57.345 0.180 0.000 1.271 15 W CB 0.328 29.837 29.460 0.082 0.000 1.114 15 W HN 0.440 nan 8.180 nan 0.000 0.559 16 E N -1.286 118.930 120.200 0.027 0.000 2.456 16 E HA 0.158 4.508 4.350 -0.000 0.000 0.276 16 E C -1.051 174.973 176.600 -0.959 0.000 0.981 16 E CA -1.018 55.039 56.400 -0.572 0.000 0.814 16 E CB 1.383 30.927 29.700 -0.259 0.000 1.382 16 E HN -0.262 nan 8.360 nan 0.000 0.459 17 Q N 0.903 120.040 119.800 -1.106 0.000 2.373 17 Q HA 0.061 4.401 4.340 -0.000 0.000 0.255 17 Q C -0.537 175.299 176.000 -0.274 0.000 0.980 17 Q CA 0.379 55.819 55.803 -0.605 0.000 0.882 17 Q CB 0.408 28.910 28.738 -0.392 0.000 1.249 17 Q HN 0.530 nan 8.270 nan 0.000 0.438 18 K N 0.206 120.513 120.400 -0.156 0.000 3.363 18 K HA -0.260 4.059 4.320 -0.000 0.000 0.313 18 K C -0.454 176.049 176.600 -0.162 0.000 1.259 18 K CA 0.886 57.092 56.287 -0.136 0.000 0.942 18 K CB -0.640 31.800 32.500 -0.101 0.000 1.229 18 K HN 0.513 nan 8.250 nan 0.000 0.440 19 Q N 0.317 120.004 119.800 -0.188 0.000 2.230 19 Q HA 0.336 4.675 4.340 -0.000 0.000 0.248 19 Q C -2.363 173.496 176.000 -0.235 0.000 0.915 19 Q CA -2.219 53.490 55.803 -0.156 0.000 0.900 19 Q CB 0.922 29.603 28.738 -0.094 0.000 1.229 19 Q HN -0.085 nan 8.270 nan 0.000 0.439 20 P HA 0.155 nan 4.420 nan 0.000 0.274 20 P C -0.737 176.430 177.300 -0.222 0.000 1.246 20 P CA -0.300 62.645 63.100 -0.257 0.000 0.795 20 P CB 0.415 32.042 31.700 -0.121 0.000 1.006 21 F N -0.075 119.804 119.950 -0.118 0.000 2.444 21 F HA 0.295 4.822 4.527 -0.000 0.000 0.331 21 F C 0.995 176.775 175.800 -0.032 0.000 1.167 21 F CA 0.458 58.397 58.000 -0.103 0.000 1.262 21 F CB 0.119 39.004 39.000 -0.192 0.000 1.196 21 F HN 0.166 nan 8.300 nan 0.000 0.583 22 S N 2.486 118.343 115.700 0.261 0.000 2.721 22 S HA 0.424 4.894 4.470 -0.000 0.000 0.264 22 S C -0.913 173.792 174.600 0.175 0.000 1.161 22 S CA -0.865 57.462 58.200 0.212 0.000 1.113 22 S CB 0.293 63.696 63.200 0.339 0.000 1.079 22 S HN 0.329 nan 8.310 nan 0.000 0.479 23 I N 3.718 124.359 120.570 0.119 0.000 2.818 23 I HA 0.088 4.258 4.170 -0.000 0.000 0.285 23 I C 0.744 176.968 176.117 0.178 0.000 1.160 23 I CA 0.993 62.383 61.300 0.151 0.000 1.370 23 I CB -1.150 36.914 38.000 0.107 0.000 1.440 23 I HN 0.689 nan 8.210 nan 0.000 0.555 24 E N 5.666 125.977 120.200 0.184 0.000 2.281 24 E HA 0.385 4.735 4.350 -0.000 0.000 0.262 24 E C -0.310 176.381 176.600 0.151 0.000 0.933 24 E CA -0.842 55.672 56.400 0.189 0.000 0.809 24 E CB 2.012 31.855 29.700 0.237 0.000 1.242 24 E HN 0.349 nan 8.360 nan 0.000 0.418 25 E N 1.931 122.218 120.200 0.145 0.000 2.130 25 E HA 0.300 4.650 4.350 -0.000 0.000 0.284 25 E C 0.034 176.703 176.600 0.115 0.000 1.018 25 E CA -0.182 56.288 56.400 0.116 0.000 0.817 25 E CB 0.767 30.528 29.700 0.103 0.000 1.078 25 E HN 0.391 nan 8.360 nan 0.000 0.396 26 I N -0.949 119.679 120.570 0.096 0.000 3.264 26 I HA 0.525 4.695 4.170 -0.000 0.000 0.309 26 I C -0.438 175.736 176.117 0.095 0.000 1.099 26 I CA -1.152 60.209 61.300 0.101 0.000 0.989 26 I CB 1.795 39.846 38.000 0.084 0.000 1.250 26 I HN 0.094 nan 8.210 nan 0.000 0.478 27 E N 1.625 121.889 120.200 0.107 0.000 2.182 27 E HA 0.443 4.793 4.350 -0.000 0.000 0.258 27 E C -1.373 175.288 176.600 0.101 0.000 0.879 27 E CA -0.724 55.723 56.400 0.079 0.000 0.754 27 E CB 2.329 32.064 29.700 0.057 0.000 1.162 27 E HN 0.380 nan 8.360 nan 0.000 0.419 28 V N 2.811 122.779 119.914 0.091 0.000 2.432 28 V HA 0.361 4.481 4.120 -0.000 0.000 0.271 28 V C 0.683 176.758 176.094 -0.030 0.000 1.046 28 V CA -0.539 61.805 62.300 0.075 0.000 0.945 28 V CB 0.786 32.683 31.823 0.123 0.000 0.992 28 V HN 0.791 nan 8.190 nan 0.000 0.471 29 A N 8.988 131.760 122.820 -0.080 0.000 2.366 29 A HA 0.598 4.918 4.320 -0.000 0.000 0.250 29 A C -1.924 175.613 177.584 -0.079 0.000 1.099 29 A CA -0.980 51.013 52.037 -0.075 0.000 0.794 29 A CB -0.136 18.814 19.000 -0.083 0.000 1.056 29 A HN 0.691 nan 8.150 nan 0.000 0.499 30 P HA 0.326 nan 4.420 nan 0.000 0.278 30 P C -2.826 174.440 177.300 -0.057 0.000 1.266 30 P CA -1.563 61.503 63.100 -0.057 0.000 0.807 30 P CB 0.194 31.865 31.700 -0.048 0.000 1.094 31 P HA 0.240 nan 4.420 nan 0.000 0.285 31 P C -0.092 177.183 177.300 -0.042 0.000 1.259 31 P CA -0.047 63.026 63.100 -0.045 0.000 0.794 31 P CB 1.307 32.988 31.700 -0.031 0.000 0.940 32 K N 0.897 121.268 120.400 -0.047 0.000 2.863 32 K HA 0.255 4.575 4.320 -0.000 0.000 0.304 32 K C 0.406 176.985 176.600 -0.036 0.000 1.015 32 K CA -0.362 55.900 56.287 -0.042 0.000 1.093 32 K CB -0.274 32.198 32.500 -0.048 0.000 1.345 32 K HN 0.389 nan 8.250 nan 0.000 0.500 33 T N 2.174 116.708 114.554 -0.034 0.000 2.928 33 T HA 0.044 4.394 4.350 -0.000 0.000 0.305 33 T C 0.077 174.758 174.700 -0.032 0.000 1.035 33 T CA 0.015 62.097 62.100 -0.030 0.000 1.145 33 T CB 0.240 69.091 68.868 -0.027 0.000 0.963 33 T HN 0.428 nan 8.240 nan 0.000 0.545 34 K N 0.351 120.735 120.400 -0.027 0.000 2.960 34 K HA -0.212 4.108 4.320 -0.000 0.000 0.259 34 K C 0.079 176.661 176.600 -0.030 0.000 1.025 34 K CA 0.966 57.237 56.287 -0.027 0.000 0.756 34 K CB -1.005 31.478 32.500 -0.028 0.000 1.221 34 K HN 0.720 nan 8.250 nan 0.000 0.483 35 E N -0.148 120.033 120.200 -0.031 0.000 2.235 35 E HA 0.532 4.881 4.350 -0.000 0.000 0.265 35 E C -0.619 175.968 176.600 -0.022 0.000 0.940 35 E CA -1.002 55.379 56.400 -0.032 0.000 0.819 35 E CB 2.223 31.897 29.700 -0.043 0.000 1.206 35 E HN -0.071 nan 8.360 nan 0.000 0.409 36 V N 1.752 121.658 119.914 -0.015 0.000 2.656 36 V HA 0.407 4.527 4.120 -0.000 0.000 0.307 36 V C -0.532 175.566 176.094 0.007 0.000 1.051 36 V CA -0.791 61.506 62.300 -0.004 0.000 0.893 36 V CB 1.968 33.790 31.823 -0.002 0.000 0.999 36 V HN 0.541 nan 8.190 nan 0.000 0.426 37 R N 3.853 124.364 120.500 0.019 0.000 2.310 37 R HA 0.703 5.043 4.340 -0.000 0.000 0.324 37 R C -1.127 175.217 176.300 0.073 0.000 0.955 37 R CA -0.375 55.754 56.100 0.047 0.000 0.830 37 R CB 0.842 31.167 30.300 0.043 0.000 1.154 37 R HN 0.708 nan 8.270 nan 0.000 0.458 38 I N 2.825 123.433 120.570 0.064 0.000 2.607 38 I HA 0.341 4.511 4.170 -0.000 0.000 0.305 38 I C -0.261 175.813 176.117 -0.071 0.000 0.995 38 I CA -1.096 60.211 61.300 0.010 0.000 1.148 38 I CB 1.800 39.787 38.000 -0.022 0.000 1.323 38 I HN 0.330 nan 8.210 nan 0.000 0.461 39 K N 5.666 125.945 120.400 -0.203 0.000 2.292 39 K HA 0.492 4.811 4.320 -0.000 0.000 0.270 39 K C -1.023 175.309 176.600 -0.447 0.000 1.062 39 K CA -0.127 55.813 56.287 -0.578 0.000 0.916 39 K CB 0.384 32.624 32.500 -0.433 0.000 1.166 39 K HN 0.484 nan 8.250 nan 0.000 0.458 40 I N 6.176 126.406 120.570 -0.567 0.000 2.529 40 I HA 0.018 4.188 4.170 -0.000 0.000 0.284 40 I C 0.803 176.643 176.117 -0.461 0.000 1.082 40 I CA 0.065 61.086 61.300 -0.466 0.000 1.406 40 I CB 0.732 38.408 38.000 -0.540 0.000 1.405 40 I HN 0.666 nan 8.210 nan 0.000 0.548 41 L N 5.691 126.816 121.223 -0.164 0.000 2.445 41 L HA 0.471 4.810 4.340 -0.000 0.000 0.207 41 L C 0.643 177.630 176.870 0.195 0.000 1.053 41 L CA 0.138 54.975 54.840 -0.004 0.000 0.841 41 L CB 0.053 42.110 42.059 -0.004 0.000 1.074 41 L HN 0.684 nan 8.230 nan 0.000 0.479 42 A N -0.723 122.198 122.820 0.169 0.000 2.488 42 A HA 0.676 4.996 4.320 -0.000 0.000 0.298 42 A C -0.883 176.819 177.584 0.198 0.000 1.044 42 A CA -0.257 51.905 52.037 0.208 0.000 0.693 42 A CB 1.855 20.930 19.000 0.125 0.000 1.272 42 A HN -0.110 nan 8.150 nan 0.000 0.402 43 T N 0.876 115.576 114.554 0.244 0.000 3.071 43 T HA 0.623 4.972 4.350 -0.000 0.000 0.311 43 T C 0.127 174.949 174.700 0.204 0.000 1.042 43 T CA 0.353 62.587 62.100 0.224 0.000 1.028 43 T CB 0.990 70.065 68.868 0.345 0.000 1.068 43 T HN 1.562 nan 8.240 nan 0.000 0.451 44 G N 3.156 112.023 108.800 0.112 0.000 2.477 44 G HA2 0.646 4.605 3.960 -0.000 0.000 0.304 44 G HA3 0.646 4.605 3.960 -0.000 0.000 0.304 44 G C -0.328 174.611 174.900 0.066 0.000 1.175 44 G CA -0.747 44.392 45.100 0.064 0.000 0.907 44 G HN 0.842 nan 8.290 nan 0.000 0.509 45 I N 0.899 121.455 120.570 -0.025 0.000 2.306 45 I HA 0.200 4.370 4.170 -0.000 0.000 0.288 45 I C 0.288 176.332 176.117 -0.123 0.000 1.036 45 I CA -0.482 60.747 61.300 -0.119 0.000 1.221 45 I CB 0.912 38.612 38.000 -0.500 0.000 1.385 45 I HN 0.314 nan 8.210 nan 0.000 0.472 46 C N 6.118 125.379 119.300 -0.065 0.000 2.382 46 C HA 0.334 4.793 4.460 -0.000 0.000 0.363 46 C C 2.104 177.108 174.990 0.023 0.000 1.213 46 C CA -0.442 58.573 59.018 -0.006 0.000 2.363 46 C CB 1.398 29.172 27.740 0.056 0.000 2.397 46 C HN 0.960 nan 8.230 nan 0.000 0.573 47 R N 1.366 121.859 120.500 -0.012 0.000 2.096 47 R HA -0.065 4.275 4.340 -0.000 0.000 0.235 47 R C 1.895 178.022 176.300 -0.289 0.000 1.127 47 R CA 2.735 58.759 56.100 -0.126 0.000 0.968 47 R CB -1.111 29.096 30.300 -0.154 0.000 0.861 47 R HN 0.902 nan 8.270 nan 0.000 0.440 48 T N 1.043 115.539 114.554 -0.097 0.000 2.803 48 T HA -0.109 4.241 4.350 -0.000 0.000 0.269 48 T C 0.911 175.727 174.700 0.193 0.000 1.052 48 T CA 1.580 63.708 62.100 0.047 0.000 1.136 48 T CB -0.332 68.653 68.868 0.195 0.000 0.864 48 T HN 0.331 nan 8.240 nan 0.000 0.467 49 D N 0.883 121.467 120.400 0.306 0.000 2.263 49 D HA -0.076 4.564 4.640 -0.000 0.000 0.208 49 D C 1.820 178.321 176.300 0.335 0.000 0.971 49 D CA 0.977 55.169 54.000 0.320 0.000 0.867 49 D CB -0.286 40.820 40.800 0.510 0.000 0.929 49 D HN 0.513 nan 8.370 nan 0.000 0.492 50 D N -0.769 119.817 120.400 0.309 0.000 2.216 50 D HA -0.124 4.515 4.640 -0.000 0.000 0.208 50 D C 1.851 178.232 176.300 0.136 0.000 0.960 50 D CA 0.557 54.710 54.000 0.255 0.000 0.861 50 D CB 0.212 41.167 40.800 0.259 0.000 0.985 50 D HN 0.019 nan 8.370 nan 0.000 0.493 51 H N 0.030 119.181 119.070 0.135 0.000 2.357 51 H HA -0.125 4.431 4.556 -0.000 0.000 0.296 51 H C 2.311 177.678 175.328 0.066 0.000 1.108 51 H CA 1.370 57.473 56.048 0.091 0.000 1.273 51 H CB -0.684 29.135 29.762 0.095 0.000 1.367 51 H HN 0.130 nan 8.280 nan 0.000 0.498 52 V N 1.097 121.109 119.914 0.163 0.000 2.287 52 V HA -0.247 3.872 4.120 -0.000 0.000 0.248 52 V C 2.727 178.898 176.094 0.128 0.000 1.053 52 V CA 1.830 64.174 62.300 0.073 0.000 1.027 52 V CB -0.608 31.124 31.823 -0.150 0.000 0.646 52 V HN 0.289 nan 8.190 nan 0.000 0.447 53 I N -0.392 120.207 120.570 0.048 0.000 2.179 53 I HA -0.192 3.978 4.170 -0.000 0.000 0.242 53 I C 2.548 178.674 176.117 0.015 0.000 1.088 53 I CA 1.331 62.621 61.300 -0.016 0.000 1.357 53 I CB -0.465 37.398 38.000 -0.227 0.000 1.051 53 I HN 0.234 nan 8.210 nan 0.000 0.409 54 K N 0.641 121.069 120.400 0.047 0.000 2.209 54 K HA -0.050 4.270 4.320 -0.000 0.000 0.204 54 K C 1.573 178.212 176.600 0.064 0.000 1.048 54 K CA 1.236 57.556 56.287 0.057 0.000 0.940 54 K CB -0.454 32.107 32.500 0.102 0.000 0.729 54 K HN 0.571 nan 8.250 nan 0.000 0.451 55 G N 0.026 108.883 108.800 0.095 0.000 2.201 55 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.212 55 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.212 55 G C 1.093 176.038 174.900 0.075 0.000 0.994 55 G CA 0.600 45.754 45.100 0.090 0.000 0.644 55 G HN 0.234 nan 8.290 nan 0.000 0.508 56 T N 0.040 114.637 114.554 0.071 0.000 2.803 56 T HA 0.062 4.412 4.350 -0.000 0.000 0.269 56 T C 1.164 175.850 174.700 -0.023 0.000 1.052 56 T CA 1.719 63.819 62.100 -0.001 0.000 1.136 56 T CB 0.019 68.852 68.868 -0.058 0.000 0.864 56 T HN 0.586 nan 8.240 nan 0.000 0.467 57 M N 2.328 121.962 119.600 0.058 0.000 2.190 57 M HA 0.480 4.959 4.480 -0.000 0.000 0.312 57 M C -0.505 175.857 176.300 0.104 0.000 0.990 57 M CA -0.929 54.418 55.300 0.078 0.000 0.927 57 M CB 1.552 34.249 32.600 0.162 0.000 1.571 57 M HN 0.027 nan 8.290 nan 0.000 0.427 58 V N 2.558 122.521 119.914 0.082 0.000 2.811 58 V HA 0.788 4.907 4.120 -0.000 0.000 0.302 58 V C -0.328 175.813 176.094 0.077 0.000 1.063 58 V CA 0.096 62.447 62.300 0.085 0.000 1.088 58 V CB 1.217 33.077 31.823 0.061 0.000 0.982 58 V HN 0.967 nan 8.190 nan 0.000 0.485 59 S N 2.564 118.286 115.700 0.037 0.000 2.565 59 S HA 0.450 4.920 4.470 -0.000 0.000 0.274 59 S C -0.861 173.642 174.600 -0.161 0.000 1.144 59 S CA -1.000 57.162 58.200 -0.063 0.000 0.849 59 S CB 1.634 64.748 63.200 -0.144 0.000 1.103 59 S HN 0.982 nan 8.310 nan 0.000 0.455 60 K N 1.273 121.533 120.400 -0.233 0.000 2.168 60 K HA 0.532 4.852 4.320 -0.000 0.000 0.258 60 K C -1.195 175.124 176.600 -0.469 0.000 1.010 60 K CA -0.069 56.014 56.287 -0.340 0.000 0.929 60 K CB 0.455 32.547 32.500 -0.679 0.000 0.998 60 K HN 0.432 nan 8.250 nan 0.000 0.479 61 F N 0.888 120.717 119.950 -0.200 0.000 2.563 61 F HA 0.350 4.877 4.527 -0.000 0.000 0.316 61 F C -1.949 173.917 175.800 0.111 0.000 1.076 61 F CA -2.231 55.760 58.000 -0.016 0.000 0.921 61 F CB 1.530 40.552 39.000 0.036 0.000 1.209 61 F HN 0.337 nan 8.300 nan 0.000 0.462 62 P HA 0.374 nan 4.420 nan 0.000 0.273 62 P C -1.469 175.905 177.300 0.123 0.000 1.250 62 P CA -0.334 62.940 63.100 0.291 0.000 0.793 62 P CB 1.050 32.764 31.700 0.022 0.000 1.011 63 V N 1.210 121.092 119.914 -0.053 0.000 3.000 63 V HA 0.408 4.527 4.120 -0.000 0.000 0.300 63 V C -1.510 174.512 176.094 -0.120 0.000 1.251 63 V CA -0.705 61.534 62.300 -0.101 0.000 0.972 63 V CB 1.745 33.391 31.823 -0.294 0.000 1.065 63 V HN 0.288 nan 8.190 nan 0.000 0.431 64 I N 7.007 127.494 120.570 -0.138 0.000 2.307 64 I HA 0.496 4.666 4.170 -0.000 0.000 0.289 64 I C 0.554 176.616 176.117 -0.091 0.000 1.021 64 I CA -0.642 60.558 61.300 -0.168 0.000 1.224 64 I CB 1.445 39.204 38.000 -0.402 0.000 1.376 64 I HN 0.616 nan 8.210 nan 0.000 0.470 65 V N 3.250 123.131 119.914 -0.054 0.000 3.743 65 V HA 0.936 5.056 4.120 -0.000 0.000 0.274 65 V C 0.619 176.513 176.094 -0.333 0.000 1.001 65 V CA -0.216 61.978 62.300 -0.176 0.000 0.890 65 V CB 0.444 32.111 31.823 -0.261 0.000 1.225 65 V HN 1.062 nan 8.190 nan 0.000 0.411 66 G N 0.319 108.817 108.800 -0.503 0.000 3.209 66 G HA2 0.070 4.029 3.960 -0.000 0.000 0.686 66 G HA3 0.070 4.029 3.960 -0.000 0.000 0.686 66 G C -0.301 174.443 174.900 -0.260 0.000 1.065 66 G CA 0.203 44.612 45.100 -1.152 0.000 0.812 66 G HN 2.260 nan 8.290 nan 0.000 0.573 67 H N 0.014 118.991 119.070 -0.155 0.000 3.935 67 H HA 0.259 4.815 4.556 -0.000 0.000 0.264 67 H C 0.356 175.732 175.328 0.081 0.000 1.148 67 H CA 0.415 56.472 56.048 0.014 0.000 1.177 67 H CB 0.799 30.576 29.762 0.025 0.000 1.511 67 H HN 0.576 nan 8.280 nan 0.000 0.745 68 E N 1.810 121.881 120.200 -0.215 0.000 1.986 68 E HA 0.581 4.931 4.350 -0.000 0.000 0.264 68 E C -0.807 175.804 176.600 0.019 0.000 1.023 68 E CA -0.369 56.021 56.400 -0.016 0.000 0.834 68 E CB 0.388 30.038 29.700 -0.082 0.000 1.111 68 E HN 0.505 nan 8.360 nan 0.000 0.417 69 A N 2.981 125.839 122.820 0.064 0.000 2.524 69 A HA 0.822 5.142 4.320 -0.000 0.000 0.289 69 A C -0.823 176.797 177.584 0.060 0.000 1.248 69 A CA -0.653 51.418 52.037 0.057 0.000 0.712 69 A CB 2.287 21.304 19.000 0.028 0.000 1.312 69 A HN 0.384 nan 8.150 nan 0.000 0.441 70 T N -0.427 114.153 114.554 0.043 0.000 3.172 70 T HA 0.650 5.000 4.350 -0.000 0.000 0.320 70 T C -0.166 174.530 174.700 -0.005 0.000 1.085 70 T CA 0.140 62.259 62.100 0.032 0.000 1.052 70 T CB 1.535 70.433 68.868 0.049 0.000 1.107 70 T HN 1.593 nan 8.240 nan 0.000 0.458 71 G N 1.420 110.205 108.800 -0.024 0.000 2.921 71 G HA2 0.849 4.809 3.960 -0.000 0.000 0.291 71 G HA3 0.849 4.809 3.960 -0.000 0.000 0.291 71 G C -1.662 173.209 174.900 -0.048 0.000 1.370 71 G CA -0.709 44.351 45.100 -0.067 0.000 0.847 71 G HN 0.722 nan 8.290 nan 0.000 0.532 72 I N 0.639 121.169 120.570 -0.067 0.000 2.466 72 I HA 0.267 4.437 4.170 -0.000 0.000 0.289 72 I C -0.113 175.987 176.117 -0.027 0.000 1.026 72 I CA -0.932 60.346 61.300 -0.038 0.000 1.078 72 I CB 2.299 40.279 38.000 -0.034 0.000 1.249 72 I HN 0.119 nan 8.210 nan 0.000 0.429 73 V N 6.012 125.922 119.914 -0.008 0.000 2.617 73 V HA -0.036 4.084 4.120 -0.000 0.000 0.304 73 V C 1.189 177.299 176.094 0.026 0.000 1.040 73 V CA 0.450 62.755 62.300 0.008 0.000 1.149 73 V CB 0.738 32.564 31.823 0.006 0.000 0.914 73 V HN 0.859 nan 8.190 nan 0.000 0.487 74 E N 2.834 123.067 120.200 0.055 0.000 2.399 74 E HA 0.083 4.433 4.350 -0.000 0.000 0.205 74 E C 0.381 177.010 176.600 0.048 0.000 0.906 74 E CA 0.875 57.324 56.400 0.082 0.000 0.998 74 E CB 1.078 30.898 29.700 0.200 0.000 1.002 74 E HN 0.854 nan 8.360 nan 0.000 0.501 75 S N 0.441 116.162 115.700 0.035 0.000 2.556 75 S HA 0.499 4.969 4.470 -0.000 0.000 0.280 75 S C -0.535 174.069 174.600 0.006 0.000 1.141 75 S CA -0.984 57.224 58.200 0.013 0.000 0.883 75 S CB 0.633 63.834 63.200 0.001 0.000 1.103 75 S HN 0.260 nan 8.310 nan 0.000 0.453 76 I N 0.287 120.856 120.570 -0.002 0.000 2.603 76 I HA 0.950 5.119 4.170 -0.000 0.000 0.300 76 I C 0.483 176.593 176.117 -0.012 0.000 1.017 76 I CA -0.958 60.338 61.300 -0.006 0.000 1.098 76 I CB 1.559 39.555 38.000 -0.006 0.000 1.279 76 I HN 0.837 nan 8.210 nan 0.000 0.437 77 G N 3.541 112.331 108.800 -0.016 0.000 2.535 77 G HA2 0.270 4.229 3.960 -0.000 0.000 0.282 77 G HA3 0.270 4.229 3.960 -0.000 0.000 0.282 77 G C -0.428 174.461 174.900 -0.018 0.000 1.350 77 G CA -0.727 44.361 45.100 -0.020 0.000 1.039 77 G HN 0.798 nan 8.290 nan 0.000 0.509 78 E N -0.205 119.983 120.200 -0.019 0.000 2.366 78 E HA 0.322 4.672 4.350 -0.000 0.000 0.266 78 E C 1.072 177.662 176.600 -0.017 0.000 1.015 78 E CA 0.853 57.243 56.400 -0.017 0.000 0.906 78 E CB 0.731 30.421 29.700 -0.018 0.000 0.979 78 E HN 0.951 nan 8.360 nan 0.000 0.443 79 G N 2.171 110.962 108.800 -0.015 0.000 2.241 79 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.244 79 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.244 79 G C 0.473 175.364 174.900 -0.015 0.000 0.998 79 G CA 0.045 45.136 45.100 -0.015 0.000 0.621 79 G HN 0.454 nan 8.290 nan 0.000 0.519 80 V N 2.529 122.434 119.914 -0.015 0.000 2.509 80 V HA 0.355 4.475 4.120 -0.000 0.000 0.297 80 V C 1.731 177.817 176.094 -0.012 0.000 1.014 80 V CA 1.724 64.016 62.300 -0.015 0.000 1.127 80 V CB 0.909 32.724 31.823 -0.014 0.000 0.925 80 V HN 0.799 nan 8.190 nan 0.000 0.480 81 T N -0.557 113.990 114.554 -0.012 0.000 2.964 81 T HA -0.058 4.292 4.350 -0.000 0.000 0.249 81 T C 1.711 176.405 174.700 -0.009 0.000 1.000 81 T CA 0.544 62.638 62.100 -0.010 0.000 0.992 81 T CB -0.043 68.819 68.868 -0.010 0.000 1.087 81 T HN 0.686 nan 8.240 nan 0.000 0.489 82 T N 1.821 116.369 114.554 -0.010 0.000 2.833 82 T HA 0.128 4.478 4.350 -0.000 0.000 0.269 82 T C 0.891 175.586 174.700 -0.008 0.000 1.054 82 T CA 0.896 62.990 62.100 -0.009 0.000 1.135 82 T CB -0.898 67.963 68.868 -0.012 0.000 0.869 82 T HN 0.622 nan 8.240 nan 0.000 0.466 83 V N -1.493 118.417 119.914 -0.008 0.000 3.141 83 V HA 0.843 4.962 4.120 -0.000 0.000 0.312 83 V C -1.183 174.908 176.094 -0.005 0.000 1.157 83 V CA -1.566 60.731 62.300 -0.006 0.000 1.041 83 V CB 2.466 34.286 31.823 -0.005 0.000 1.071 83 V HN 0.520 nan 8.190 nan 0.000 0.441 84 K N -0.156 120.242 120.400 -0.003 0.000 2.482 84 K HA 0.701 5.021 4.320 -0.000 0.000 0.257 84 K C -3.371 173.229 176.600 0.000 0.000 0.969 84 K CA -1.910 54.376 56.287 -0.002 0.000 0.842 84 K CB 1.930 34.428 32.500 -0.003 0.000 1.359 84 K HN 0.440 nan 8.250 nan 0.000 0.441 85 P HA 0.031 nan 4.420 nan 0.000 0.267 85 P C 0.663 177.966 177.300 0.005 0.000 1.200 85 P CA 1.550 64.654 63.100 0.007 0.000 0.772 85 P CB 0.391 32.096 31.700 0.008 0.000 0.855 86 G N 1.210 110.015 108.800 0.007 0.000 2.317 86 G HA2 -0.199 3.760 3.960 -0.000 0.000 0.227 86 G HA3 -0.199 3.760 3.960 -0.000 0.000 0.227 86 G C 0.104 175.004 174.900 -0.000 0.000 1.042 86 G CA -0.185 44.917 45.100 0.004 0.000 0.623 86 G HN 0.522 nan 8.290 nan 0.000 0.509 87 D N 1.186 121.585 120.400 -0.001 0.000 2.400 87 D HA 0.404 5.044 4.640 -0.000 0.000 0.238 87 D C 0.602 176.900 176.300 -0.003 0.000 1.157 87 D CA 0.405 54.403 54.000 -0.002 0.000 0.889 87 D CB 0.835 41.634 40.800 -0.002 0.000 1.199 87 D HN 0.404 nan 8.370 nan 0.000 0.436 88 K N 0.896 121.294 120.400 -0.002 0.000 2.227 88 K HA 0.433 4.752 4.320 -0.000 0.000 0.280 88 K C -0.648 175.954 176.600 0.003 0.000 1.041 88 K CA -0.603 55.684 56.287 -0.001 0.000 0.905 88 K CB 0.722 33.223 32.500 0.002 0.000 1.068 88 K HN 0.265 nan 8.250 nan 0.000 0.470 89 V N 1.000 120.915 119.914 0.003 0.000 3.130 89 V HA 0.625 4.745 4.120 -0.000 0.000 0.310 89 V C -0.681 175.422 176.094 0.015 0.000 1.158 89 V CA -1.088 61.217 62.300 0.008 0.000 1.029 89 V CB 1.798 33.622 31.823 0.001 0.000 1.057 89 V HN 0.647 nan 8.190 nan 0.000 0.436 90 I N 2.264 122.848 120.570 0.023 0.000 2.418 90 I HA 0.509 4.679 4.170 -0.000 0.000 0.287 90 I C -2.581 173.549 176.117 0.022 0.000 1.008 90 I CA -2.107 59.215 61.300 0.037 0.000 1.104 90 I CB 2.777 40.816 38.000 0.066 0.000 1.264 90 I HN 0.510 nan 8.210 nan 0.000 0.438 91 P HA 0.191 nan 4.420 nan 0.000 0.269 91 P C -1.109 176.192 177.300 0.001 0.000 1.215 91 P CA -0.040 63.072 63.100 0.020 0.000 0.780 91 P CB 0.516 32.242 31.700 0.044 0.000 0.898 92 L N 3.387 124.574 121.223 -0.060 0.000 2.345 92 L HA 0.341 4.681 4.340 -0.000 0.000 0.274 92 L C 1.168 177.901 176.870 -0.227 0.000 0.999 92 L CA -0.606 54.105 54.840 -0.215 0.000 0.849 92 L CB 0.874 42.760 42.059 -0.288 0.000 1.220 92 L HN 0.442 nan 8.230 nan 0.000 0.422 93 F N 2.077 121.918 119.950 -0.182 0.000 2.365 93 F HA 0.027 4.554 4.527 -0.000 0.000 0.300 93 F C 0.453 176.111 175.800 -0.238 0.000 1.090 93 F CA 0.318 58.202 58.000 -0.193 0.000 1.408 93 F CB -0.083 38.795 39.000 -0.203 0.000 1.060 93 F HN 0.294 nan 8.300 nan 0.000 0.534 94 L N 3.377 124.024 121.223 -0.959 0.000 2.283 94 L HA 0.590 4.929 4.340 -0.000 0.000 0.281 94 L C -2.679 173.903 176.870 -0.479 0.000 1.033 94 L CA -2.656 51.750 54.840 -0.723 0.000 0.848 94 L CB 0.507 41.932 42.059 -1.057 0.000 1.226 94 L HN -0.205 nan 8.230 nan 0.000 0.429 95 P HA 0.185 nan 4.420 nan 0.000 0.274 95 P C -1.448 175.753 177.300 -0.164 0.000 1.256 95 P CA -0.374 62.613 63.100 -0.188 0.000 0.795 95 P CB 0.419 32.044 31.700 -0.125 0.000 1.038 96 Q N 0.418 120.147 119.800 -0.118 0.000 3.605 96 Q HA 0.168 4.507 4.340 -0.000 0.000 0.222 96 Q C 0.475 176.439 176.000 -0.061 0.000 0.915 96 Q CA -0.248 55.504 55.803 -0.086 0.000 0.731 96 Q CB -0.112 28.579 28.738 -0.078 0.000 1.423 96 Q HN 0.692 nan 8.270 nan 0.000 0.446 97 C N 1.337 120.604 119.300 -0.055 0.000 2.422 97 C HA 0.094 4.554 4.460 -0.000 0.000 0.286 97 C C 1.153 176.124 174.990 -0.033 0.000 1.412 97 C CA 0.560 59.553 59.018 -0.043 0.000 1.786 97 C CB -0.764 26.952 27.740 -0.040 0.000 1.835 97 C HN 1.040 nan 8.230 nan 0.000 0.533 98 R N 0.067 120.548 120.500 -0.030 0.000 3.989 98 R HA -0.213 4.127 4.340 -0.000 0.000 0.377 98 R C 0.693 176.982 176.300 -0.018 0.000 1.158 98 R CA 1.619 57.706 56.100 -0.022 0.000 1.035 98 R CB -2.144 28.145 30.300 -0.019 0.000 1.557 98 R HN 0.778 nan 8.270 nan 0.000 0.551 99 E N -0.615 119.573 120.200 -0.020 0.000 2.467 99 E HA 0.053 4.403 4.350 -0.000 0.000 0.213 99 E C 0.813 177.404 176.600 -0.016 0.000 0.823 99 E CA 0.409 56.799 56.400 -0.017 0.000 1.233 99 E CB 0.500 30.189 29.700 -0.017 0.000 1.233 99 E HN 0.488 nan 8.360 nan 0.000 0.585 100 C N 1.165 120.453 119.300 -0.019 0.000 2.705 100 C HA 0.187 4.647 4.460 -0.000 0.000 0.365 100 C C 1.582 176.564 174.990 -0.014 0.000 1.353 100 C CA -0.561 58.447 59.018 -0.018 0.000 2.339 100 C CB 0.224 27.950 27.740 -0.022 0.000 2.576 100 C HN 0.232 nan 8.230 nan 0.000 0.716 101 N N 1.393 120.085 118.700 -0.012 0.000 2.069 101 N HA -0.065 4.674 4.740 -0.000 0.000 0.191 101 N C 1.993 177.498 175.510 -0.008 0.000 1.031 101 N CA 2.147 55.191 53.050 -0.009 0.000 0.852 101 N CB -0.615 37.867 38.487 -0.007 0.000 1.018 101 N HN 0.885 nan 8.380 nan 0.000 0.423 102 A N 0.553 123.366 122.820 -0.011 0.000 1.851 102 A HA -0.197 4.123 4.320 -0.000 0.000 0.216 102 A C 2.492 180.070 177.584 -0.010 0.000 1.195 102 A CA 1.537 53.568 52.037 -0.010 0.000 0.622 102 A CB -1.324 17.667 19.000 -0.014 0.000 0.831 102 A HN 0.493 nan 8.150 nan 0.000 0.444 103 C N -0.963 118.328 119.300 -0.015 0.000 2.401 103 C HA -0.141 4.319 4.460 -0.000 0.000 0.276 103 C C 2.940 177.925 174.990 -0.009 0.000 1.233 103 C CA 1.412 60.421 59.018 -0.016 0.000 1.753 103 C CB -1.391 26.335 27.740 -0.022 0.000 2.029 103 C HN 0.590 nan 8.230 nan 0.000 0.478 104 R N 0.021 120.516 120.500 -0.008 0.000 2.153 104 R HA -0.005 4.335 4.340 -0.000 0.000 0.218 104 R C 0.865 177.164 176.300 -0.001 0.000 1.072 104 R CA 0.252 56.350 56.100 -0.005 0.000 0.990 104 R CB -0.333 29.963 30.300 -0.005 0.000 0.889 104 R HN 0.499 nan 8.270 nan 0.000 0.452 105 N N 1.510 120.209 118.700 -0.001 0.000 2.475 105 N HA 0.005 4.744 4.740 -0.000 0.000 0.267 105 N C -1.998 173.516 175.510 0.005 0.000 1.169 105 N CA -1.492 51.559 53.050 0.002 0.000 0.947 105 N CB 1.521 40.010 38.487 0.002 0.000 1.061 105 N HN -0.147 nan 8.380 nan 0.000 0.466 106 P HA 0.004 nan 4.420 nan 0.000 0.223 106 P C 0.040 177.348 177.300 0.014 0.000 1.151 106 P CA 0.948 64.055 63.100 0.011 0.000 0.787 106 P CB 0.410 32.117 31.700 0.011 0.000 0.788 107 D N -1.121 119.287 120.400 0.013 0.000 2.339 107 D HA 0.135 4.775 4.640 -0.000 0.000 0.217 107 D C 1.267 177.576 176.300 0.015 0.000 1.050 107 D CA 0.394 54.404 54.000 0.015 0.000 0.856 107 D CB -0.087 40.721 40.800 0.015 0.000 0.922 107 D HN 0.098 nan 8.370 nan 0.000 0.518 108 G N 0.413 109.220 108.800 0.012 0.000 2.601 108 G HA2 0.396 4.355 3.960 -0.000 0.000 0.317 108 G HA3 0.396 4.355 3.960 -0.000 0.000 0.317 108 G C 0.565 175.473 174.900 0.013 0.000 1.246 108 G CA -0.414 44.693 45.100 0.010 0.000 1.012 108 G HN 0.119 nan 8.290 nan 0.000 0.494 109 N N -2.278 116.427 118.700 0.009 0.000 1.844 109 N HA -0.060 4.680 4.740 -0.000 0.000 0.232 109 N C -0.334 175.167 175.510 -0.015 0.000 1.452 109 N CA -0.268 52.787 53.050 0.008 0.000 0.701 109 N CB -0.275 38.237 38.487 0.042 0.000 1.038 109 N HN 0.355 nan 8.380 nan 0.000 0.573 110 L N 2.855 124.071 121.223 -0.011 0.000 2.399 110 L HA 0.397 4.737 4.340 -0.000 0.000 0.257 110 L C 0.169 177.018 176.870 -0.034 0.000 1.236 110 L CA -0.567 54.260 54.840 -0.022 0.000 1.144 110 L CB -0.584 41.471 42.059 -0.007 0.000 1.379 110 L HN 0.374 nan 8.230 nan 0.000 0.414 111 C N 3.895 123.163 119.300 -0.054 0.000 2.611 111 C HA 0.014 4.474 4.460 -0.000 0.000 0.416 111 C C 2.281 177.243 174.990 -0.047 0.000 1.366 111 C CA -0.345 58.641 59.018 -0.053 0.000 1.761 111 C CB -0.600 27.096 27.740 -0.075 0.000 2.619 111 C HN 0.883 nan 8.230 nan 0.000 0.606 112 I N 4.579 125.127 120.570 -0.038 0.000 2.381 112 I HA -0.208 3.962 4.170 -0.000 0.000 0.255 112 I C 2.374 178.468 176.117 -0.038 0.000 1.140 112 I CA 1.395 62.675 61.300 -0.033 0.000 1.404 112 I CB -0.569 37.414 38.000 -0.028 0.000 1.075 112 I HN 0.720 nan 8.210 nan 0.000 0.433 113 R N 1.155 121.626 120.500 -0.048 0.000 2.189 113 R HA -0.018 4.322 4.340 -0.000 0.000 0.223 113 R C 1.115 177.380 176.300 -0.058 0.000 1.092 113 R CA 0.558 56.625 56.100 -0.054 0.000 0.989 113 R CB -0.643 29.620 30.300 -0.062 0.000 0.876 113 R HN 0.484 nan 8.270 nan 0.000 0.457 114 S N 1.525 117.188 115.700 -0.060 0.000 2.549 114 S HA -0.026 4.444 4.470 -0.000 0.000 0.286 114 S C 0.181 174.754 174.600 -0.044 0.000 1.314 114 S CA -0.513 57.653 58.200 -0.056 0.000 1.062 114 S CB 1.167 64.337 63.200 -0.051 0.000 0.865 114 S HN 0.003 nan 8.310 nan 0.000 0.498 115 D N 1.821 122.191 120.400 -0.051 0.000 3.139 115 D HA 0.285 4.924 4.640 -0.000 0.000 0.268 115 D C 0.316 176.576 176.300 -0.067 0.000 1.322 115 D CA -0.783 53.184 54.000 -0.055 0.000 0.940 115 D CB -0.707 40.056 40.800 -0.062 0.000 1.050 115 D HN 0.669 nan 8.370 nan 0.000 0.503 119 G N 2.060 110.860 108.800 0.000 0.000 2.140 119 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.211 119 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.211 119 G C 0.757 175.674 174.900 0.028 0.000 1.013 119 G CA 0.349 45.462 45.100 0.021 0.000 0.705 119 G HN 0.555 nan 8.290 nan 0.000 0.508 120 R N 0.201 120.716 120.500 0.025 0.000 2.091 120 R HA 0.114 4.453 4.340 -0.000 0.000 0.238 120 R C 2.385 178.745 176.300 0.101 0.000 1.136 120 R CA 1.725 57.852 56.100 0.044 0.000 0.959 120 R CB -0.313 29.998 30.300 0.019 0.000 0.856 120 R HN 1.534 nan 8.270 nan 0.000 0.437 121 G N 0.106 108.978 108.800 0.120 0.000 2.155 121 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.257 121 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.257 121 G C 0.088 175.109 174.900 0.201 0.000 0.983 121 G CA 0.436 45.681 45.100 0.243 0.000 0.676 121 G HN 0.405 nan 8.290 nan 0.000 0.528 122 V N -3.126 116.808 119.914 0.033 0.000 3.130 122 V HA 0.874 4.994 4.120 -0.000 0.000 0.310 122 V C 0.721 176.691 176.094 -0.206 0.000 1.158 122 V CA -1.658 60.561 62.300 -0.135 0.000 1.029 122 V CB 1.819 33.601 31.823 -0.069 0.000 1.057 122 V HN 0.300 nan 8.190 nan 0.000 0.436 123 L N 1.332 122.368 121.223 -0.311 0.000 2.490 123 L HA 0.572 4.911 4.340 -0.000 0.000 0.245 123 L C 2.307 179.098 176.870 -0.132 0.000 1.185 123 L CA -0.057 54.647 54.840 -0.228 0.000 0.813 123 L CB 0.515 42.417 42.059 -0.261 0.000 1.233 123 L HN 0.955 nan 8.230 nan 0.000 0.489 124 A N 0.957 123.718 122.820 -0.099 0.000 1.954 124 A HA -0.248 4.072 4.320 -0.000 0.000 0.222 124 A C 1.375 178.923 177.584 -0.061 0.000 1.199 124 A CA 2.235 54.230 52.037 -0.069 0.000 0.657 124 A CB -0.893 18.071 19.000 -0.059 0.000 0.823 124 A HN 0.930 nan 8.150 nan 0.000 0.463 125 D N -1.038 119.320 120.400 -0.069 0.000 2.504 125 D HA 0.286 4.925 4.640 -0.000 0.000 0.243 125 D C 0.986 177.254 176.300 -0.054 0.000 1.203 125 D CA 0.480 54.447 54.000 -0.055 0.000 0.847 125 D CB -1.285 39.483 40.800 -0.054 0.000 0.973 125 D HN 0.804 nan 8.370 nan 0.000 0.490 126 G N 0.824 109.591 108.800 -0.054 0.000 2.337 126 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.290 126 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.290 126 G C 0.322 175.194 174.900 -0.047 0.000 1.003 126 G CA 0.995 46.071 45.100 -0.041 0.000 0.825 126 G HN 0.793 nan 8.290 nan 0.000 0.509 127 T N -2.669 111.834 114.554 -0.085 0.000 2.906 127 T HA 0.725 5.075 4.350 -0.000 0.000 0.295 127 T C -0.269 174.342 174.700 -0.150 0.000 1.061 127 T CA -0.005 62.042 62.100 -0.088 0.000 1.000 127 T CB 2.209 71.035 68.868 -0.071 0.000 1.103 127 T HN 0.869 nan 8.240 nan 0.000 0.486 128 T N 0.696 115.193 114.554 -0.096 0.000 2.756 128 T HA 0.424 4.774 4.350 -0.000 0.000 0.290 128 T C 0.994 175.712 174.700 0.030 0.000 0.985 128 T CA -1.167 60.925 62.100 -0.014 0.000 0.955 128 T CB 1.266 70.152 68.868 0.031 0.000 0.930 128 T HN 0.510 nan 8.240 nan 0.000 0.451 129 R N 1.165 121.698 120.500 0.056 0.000 2.280 129 R HA 0.144 4.483 4.340 -0.000 0.000 0.207 129 R C -0.270 175.817 176.300 -0.356 0.000 1.043 129 R CA 0.328 56.295 56.100 -0.220 0.000 1.006 129 R CB -0.473 29.613 30.300 -0.357 0.000 0.885 129 R HN 0.552 nan 8.270 nan 0.000 0.467 130 F N 0.157 120.137 119.950 0.050 0.000 2.403 130 F HA 0.373 4.900 4.527 -0.000 0.000 0.326 130 F C 0.717 176.509 175.800 -0.014 0.000 1.081 130 F CA -0.432 57.543 58.000 -0.041 0.000 1.041 130 F CB 1.323 40.235 39.000 -0.147 0.000 1.234 130 F HN -0.267 nan 8.300 nan 0.000 0.503 131 T N -0.416 114.258 114.554 0.200 0.000 2.932 131 T HA 0.506 4.856 4.350 -0.000 0.000 0.318 131 T C -1.777 173.008 174.700 0.142 0.000 1.265 131 T CA -0.914 61.267 62.100 0.136 0.000 1.036 131 T CB 1.406 70.333 68.868 0.099 0.000 1.209 131 T HN 0.887 nan 8.240 nan 0.000 0.484 132 C N 2.676 122.080 119.300 0.174 0.000 2.832 132 C HA 0.618 5.078 4.460 -0.000 0.000 0.383 132 C C -0.255 174.916 174.990 0.302 0.000 1.046 132 C CA -0.571 58.589 59.018 0.237 0.000 1.242 132 C CB -0.484 27.406 27.740 0.250 0.000 1.693 132 C HN 1.067 nan 8.230 nan 0.000 0.497 133 K N 4.385 124.917 120.400 0.219 0.000 3.035 133 K HA -0.187 4.133 4.320 -0.000 0.000 0.262 133 K C 1.222 177.900 176.600 0.130 0.000 1.024 133 K CA 1.344 57.725 56.287 0.157 0.000 0.748 133 K CB -1.455 31.130 32.500 0.142 0.000 1.247 133 K HN 2.081 nan 8.250 nan 0.000 0.482 134 G N -0.579 108.294 108.800 0.122 0.000 2.396 134 G HA2 -0.365 3.594 3.960 -0.000 0.000 0.242 134 G HA3 -0.365 3.594 3.960 -0.000 0.000 0.242 134 G C 0.092 175.064 174.900 0.119 0.000 1.069 134 G CA 0.591 45.750 45.100 0.098 0.000 0.633 134 G HN 0.180 nan 8.290 nan 0.000 0.517 135 K N 2.440 122.942 120.400 0.170 0.000 2.401 135 K HA 0.326 4.646 4.320 -0.000 0.000 0.278 135 K C -2.173 174.541 176.600 0.189 0.000 1.018 135 K CA -1.300 55.111 56.287 0.207 0.000 0.981 135 K CB 1.190 33.889 32.500 0.333 0.000 0.933 135 K HN 0.322 nan 8.250 nan 0.000 0.477 136 P HA 0.148 nan 4.420 nan 0.000 0.279 136 P C -0.547 176.789 177.300 0.059 0.000 1.239 136 P CA -0.412 62.733 63.100 0.075 0.000 0.789 136 P CB 0.953 32.665 31.700 0.020 0.000 0.933 137 V N 4.142 124.082 119.914 0.042 0.000 2.495 137 V HA 0.220 4.340 4.120 -0.000 0.000 0.298 137 V C 0.288 176.413 176.094 0.051 0.000 1.031 137 V CA -0.620 61.706 62.300 0.042 0.000 0.871 137 V CB 0.863 32.677 31.823 -0.015 0.000 0.988 137 V HN 0.579 nan 8.190 nan 0.000 0.432 138 H N 3.102 122.259 119.070 0.144 0.000 2.679 138 H HA 0.367 4.923 4.556 -0.000 0.000 0.369 138 H C 0.272 175.752 175.328 0.253 0.000 1.178 138 H CA 0.186 56.368 56.048 0.223 0.000 1.419 138 H CB 0.331 30.164 29.762 0.118 0.000 1.458 138 H HN 0.634 nan 8.280 nan 0.000 0.605 139 H N 0.350 119.601 119.070 0.301 0.000 2.517 139 H HA 0.216 4.772 4.556 -0.000 0.000 0.346 139 H C -0.804 174.688 175.328 0.274 0.000 1.222 139 H CA -0.558 55.671 56.048 0.302 0.000 1.314 139 H CB 1.463 31.385 29.762 0.266 0.000 1.609 139 H HN 0.357 nan 8.280 nan 0.000 0.571 140 F N 1.228 121.282 119.950 0.174 0.000 2.493 140 F HA 0.213 4.740 4.527 -0.000 0.000 0.329 140 F C 0.119 175.972 175.800 0.089 0.000 1.126 140 F CA -1.086 56.961 58.000 0.079 0.000 0.937 140 F CB 0.861 39.874 39.000 0.022 0.000 1.146 140 F HN 0.614 nan 8.300 nan 0.000 0.442 141 M N 5.798 125.062 119.600 -0.561 0.000 2.351 141 M HA -0.388 4.092 4.480 -0.000 0.000 0.181 141 M C 0.354 176.587 176.300 -0.112 0.000 0.852 141 M CA 1.231 56.272 55.300 -0.433 0.000 0.520 141 M CB -1.461 30.691 32.600 -0.746 0.000 1.076 141 M HN 0.819 nan 8.290 nan 0.000 0.881 142 N N -2.048 116.642 118.700 -0.016 0.000 2.693 142 N HA -0.261 4.479 4.740 -0.000 0.000 0.249 142 N C 0.556 176.122 175.510 0.094 0.000 1.119 142 N CA 1.238 54.308 53.050 0.034 0.000 0.717 142 N CB -0.855 37.620 38.487 -0.019 0.000 1.071 142 N HN 0.894 nan 8.380 nan 0.000 0.555 143 T N -7.621 107.027 114.554 0.157 0.000 3.517 143 T HA 0.329 4.679 4.350 -0.000 0.000 0.190 143 T C -0.060 174.763 174.700 0.205 0.000 0.906 143 T CA 0.347 62.548 62.100 0.168 0.000 1.009 143 T CB 0.674 69.628 68.868 0.143 0.000 1.158 143 T HN 0.219 nan 8.240 nan 0.000 0.312 144 S N 1.522 117.317 115.700 0.159 0.000 3.393 144 S HA -0.051 4.418 4.470 -0.000 0.000 0.655 144 S C 0.551 175.116 174.600 -0.058 0.000 0.634 144 S CA 0.544 58.764 58.200 0.034 0.000 1.428 144 S CB -1.294 61.878 63.200 -0.047 0.000 0.998 144 S HN 1.304 nan 8.310 nan 0.000 0.915 145 T N -1.487 112.961 114.554 -0.175 0.000 3.040 145 T HA 0.342 4.692 4.350 -0.000 0.000 0.266 145 T C 0.239 174.926 174.700 -0.023 0.000 1.005 145 T CA -0.134 61.877 62.100 -0.147 0.000 0.906 145 T CB -0.038 68.751 68.868 -0.133 0.000 1.082 145 T HN 0.383 nan 8.240 nan 0.000 0.531 146 F N 3.700 123.657 119.950 0.012 0.000 2.733 146 F HA 0.523 5.049 4.527 -0.000 0.000 0.344 146 F C 0.417 176.208 175.800 -0.014 0.000 1.179 146 F CA -0.885 57.184 58.000 0.114 0.000 1.316 146 F CB -1.126 37.892 39.000 0.031 0.000 1.577 146 F HN 0.084 nan 8.300 nan 0.000 0.591 147 T N -2.139 112.413 114.554 -0.003 0.000 2.885 147 T HA 0.172 4.522 4.350 -0.000 0.000 0.322 147 T C 0.927 175.316 174.700 -0.518 0.000 1.387 147 T CA -0.795 61.165 62.100 -0.235 0.000 1.041 147 T CB 2.194 70.913 68.868 -0.247 0.000 1.287 147 T HN 0.185 nan 8.240 nan 0.000 0.491 148 E N -0.007 119.888 120.200 -0.507 0.000 2.110 148 E HA -0.055 4.295 4.350 -0.000 0.000 0.193 148 E C -0.490 175.662 176.600 -0.746 0.000 0.988 148 E CA 1.371 57.316 56.400 -0.758 0.000 0.804 148 E CB 0.097 29.631 29.700 -0.277 0.000 0.745 148 E HN 0.489 nan 8.360 nan 0.000 0.458 149 Y N -0.799 119.374 120.300 -0.212 0.000 2.425 149 Y HA 0.400 4.950 4.550 -0.000 0.000 0.344 149 Y C 0.027 175.965 175.900 0.063 0.000 0.969 149 Y CA -0.596 57.454 58.100 -0.084 0.000 1.052 149 Y CB 2.490 40.928 38.460 -0.036 0.000 1.215 149 Y HN -0.286 nan 8.280 nan 0.000 0.451 150 T N 1.993 116.665 114.554 0.196 0.000 2.883 150 T HA 0.727 5.077 4.350 -0.000 0.000 0.301 150 T C -1.822 172.975 174.700 0.161 0.000 1.158 150 T CA -0.560 61.727 62.100 0.311 0.000 1.007 150 T CB 1.135 70.158 68.868 0.260 0.000 1.186 150 T HN 0.326 nan 8.240 nan 0.000 0.499 151 V N 4.000 123.969 119.914 0.091 0.000 2.448 151 V HA 0.754 4.874 4.120 -0.000 0.000 0.295 151 V C -0.208 175.929 176.094 0.072 0.000 1.025 151 V CA -0.617 61.694 62.300 0.018 0.000 0.859 151 V CB 1.294 33.059 31.823 -0.096 0.000 0.988 151 V HN 0.818 nan 8.190 nan 0.000 0.431 152 V N 0.503 120.441 119.914 0.040 0.000 2.841 152 V HA 0.643 4.762 4.120 -0.000 0.000 0.310 152 V C -0.360 175.728 176.094 -0.009 0.000 1.090 152 V CA -0.910 61.409 62.300 0.031 0.000 0.930 152 V CB 1.989 33.835 31.823 0.038 0.000 1.014 152 V HN 0.707 nan 8.190 nan 0.000 0.425 153 D N 1.969 122.352 120.400 -0.028 0.000 2.378 153 D HA 0.020 4.659 4.640 -0.000 0.000 0.238 153 D C 0.911 177.191 176.300 -0.033 0.000 1.180 153 D CA 0.378 54.354 54.000 -0.039 0.000 0.895 153 D CB 1.354 42.123 40.800 -0.050 0.000 1.192 153 D HN 0.919 nan 8.370 nan 0.000 0.438 154 E N 0.161 120.342 120.200 -0.033 0.000 2.338 154 E HA -0.138 4.211 4.350 -0.000 0.000 0.197 154 E C 1.494 178.072 176.600 -0.037 0.000 1.007 154 E CA 0.481 56.863 56.400 -0.030 0.000 0.849 154 E CB 0.218 29.902 29.700 -0.027 0.000 0.774 154 E HN 0.386 nan 8.360 nan 0.000 0.506 155 S N -0.722 114.951 115.700 -0.045 0.000 2.481 155 S HA 0.021 4.491 4.470 -0.000 0.000 0.231 155 S C 1.373 175.929 174.600 -0.073 0.000 0.996 155 S CA 0.260 58.426 58.200 -0.056 0.000 0.942 155 S CB 0.417 63.581 63.200 -0.059 0.000 0.768 155 S HN -0.034 nan 8.310 nan 0.000 0.520 156 S N 1.161 116.822 115.700 -0.066 0.000 2.525 156 S HA 0.530 4.999 4.470 -0.000 0.000 0.242 156 S C -0.630 173.937 174.600 -0.056 0.000 1.164 156 S CA -0.502 57.650 58.200 -0.079 0.000 1.154 156 S CB 0.573 63.733 63.200 -0.066 0.000 0.875 156 S HN 0.270 nan 8.310 nan 0.000 0.482 157 V N 1.628 121.513 119.914 -0.049 0.000 2.668 157 V HA 0.740 4.859 4.120 -0.000 0.000 0.304 157 V C -0.631 175.448 176.094 -0.026 0.000 1.071 157 V CA -0.840 61.443 62.300 -0.029 0.000 0.894 157 V CB 1.718 33.530 31.823 -0.018 0.000 1.008 157 V HN 0.401 nan 8.190 nan 0.000 0.425 158 A N 4.171 126.983 122.820 -0.015 0.000 2.273 158 A HA 0.635 4.955 4.320 -0.000 0.000 0.315 158 A C -0.204 177.385 177.584 0.008 0.000 1.256 158 A CA -0.650 51.386 52.037 -0.002 0.000 0.851 158 A CB 0.716 19.722 19.000 0.010 0.000 1.172 158 A HN 0.802 nan 8.150 nan 0.000 0.508 159 K N 4.086 124.490 120.400 0.006 0.000 2.363 159 K HA 0.365 4.684 4.320 -0.000 0.000 0.289 159 K C -0.113 176.495 176.600 0.013 0.000 1.063 159 K CA -0.109 56.182 56.287 0.007 0.000 0.967 159 K CB -0.039 32.462 32.500 0.002 0.000 0.987 159 K HN 0.741 nan 8.250 nan 0.000 0.473 160 I N -0.226 120.354 120.570 0.017 0.000 3.076 160 I HA 0.358 4.528 4.170 -0.000 0.000 0.313 160 I C -0.017 176.106 176.117 0.010 0.000 1.053 160 I CA -1.014 60.299 61.300 0.022 0.000 1.048 160 I CB 1.117 39.140 38.000 0.039 0.000 1.264 160 I HN 0.448 nan 8.210 nan 0.000 0.498 161 D N 2.112 122.515 120.400 0.005 0.000 2.487 161 D HA -0.048 4.592 4.640 -0.000 0.000 0.243 161 D C 0.348 176.640 176.300 -0.014 0.000 1.154 161 D CA 0.592 54.585 54.000 -0.012 0.000 0.876 161 D CB 1.019 41.802 40.800 -0.027 0.000 1.161 161 D HN 0.585 nan 8.370 nan 0.000 0.478 162 D N 2.545 122.935 120.400 -0.017 0.000 2.218 162 D HA -0.111 4.529 4.640 -0.000 0.000 0.204 162 D C 1.633 177.918 176.300 -0.025 0.000 0.976 162 D CA 1.066 55.056 54.000 -0.016 0.000 0.853 162 D CB 0.144 40.934 40.800 -0.016 0.000 0.939 162 D HN 0.477 nan 8.370 nan 0.000 0.481 163 A N 0.314 123.110 122.820 -0.040 0.000 2.167 163 A HA 0.343 4.663 4.320 -0.000 0.000 0.214 163 A C 1.306 178.846 177.584 -0.072 0.000 1.151 163 A CA 0.424 52.427 52.037 -0.057 0.000 0.735 163 A CB -0.279 18.677 19.000 -0.073 0.000 0.802 163 A HN 0.194 nan 8.150 nan 0.000 0.467 164 A N 2.038 124.823 122.820 -0.058 0.000 2.491 164 A HA 0.477 4.796 4.320 -0.000 0.000 0.261 164 A C -2.213 175.369 177.584 -0.004 0.000 1.101 164 A CA -1.137 50.871 52.037 -0.048 0.000 0.772 164 A CB -0.299 18.705 19.000 0.007 0.000 1.043 164 A HN 0.312 nan 8.150 nan 0.000 0.501 165 P HA 0.139 nan 4.420 nan 0.000 0.271 165 P C -2.308 175.038 177.300 0.077 0.000 1.226 165 P CA -1.218 61.904 63.100 0.037 0.000 0.765 165 P CB 0.837 32.562 31.700 0.043 0.000 0.835 166 P HA -0.217 nan 4.420 nan 0.000 0.214 166 P C 1.572 178.918 177.300 0.077 0.000 1.163 166 P CA 1.762 64.900 63.100 0.063 0.000 0.889 166 P CB -0.119 31.610 31.700 0.049 0.000 0.790 167 E N 0.444 120.688 120.200 0.074 0.000 2.338 167 E HA -0.170 4.180 4.350 -0.000 0.000 0.197 167 E C 1.319 177.958 176.600 0.064 0.000 1.007 167 E CA 1.378 57.821 56.400 0.070 0.000 0.849 167 E CB -0.579 29.158 29.700 0.062 0.000 0.774 167 E HN 0.323 nan 8.360 nan 0.000 0.506 168 K N 0.247 120.702 120.400 0.092 0.000 2.240 168 K HA 0.138 4.458 4.320 -0.000 0.000 0.202 168 K C 2.044 178.656 176.600 0.021 0.000 1.053 168 K CA 0.612 56.943 56.287 0.073 0.000 0.973 168 K CB 0.107 32.733 32.500 0.210 0.000 0.924 168 K HN -0.045 nan 8.250 nan 0.000 0.477 169 V N 2.814 122.812 119.914 0.141 0.000 3.305 169 V HA -0.165 3.954 4.120 -0.000 0.000 0.269 169 V C 2.053 178.187 176.094 0.067 0.000 1.157 169 V CA 1.256 63.623 62.300 0.111 0.000 1.157 169 V CB -0.946 31.016 31.823 0.232 0.000 0.772 169 V HN 0.536 nan 8.190 nan 0.000 0.498 170 C N -1.334 118.004 119.300 0.063 0.000 2.432 170 C HA -0.042 4.418 4.460 -0.000 0.000 0.282 170 C C 2.309 177.345 174.990 0.076 0.000 1.388 170 C CA 0.212 59.273 59.018 0.073 0.000 1.777 170 C CB -1.728 26.055 27.740 0.072 0.000 1.882 170 C HN 0.516 nan 8.230 nan 0.000 0.520 171 L N 0.792 122.036 121.223 0.035 0.000 2.191 171 L HA -0.049 4.291 4.340 -0.000 0.000 0.212 171 L C 2.612 179.560 176.870 0.129 0.000 1.103 171 L CA 1.336 56.206 54.840 0.051 0.000 0.769 171 L CB -0.502 41.540 42.059 -0.029 0.000 0.908 171 L HN 0.341 nan 8.230 nan 0.000 0.438 172 I N -0.106 120.534 120.570 0.117 0.000 3.176 172 I HA -0.119 4.051 4.170 -0.000 0.000 0.275 172 I C 2.281 178.570 176.117 0.286 0.000 1.298 172 I CA 0.792 62.213 61.300 0.202 0.000 1.445 172 I CB -0.514 37.582 38.000 0.161 0.000 1.075 172 I HN 0.241 nan 8.210 nan 0.000 0.482 173 G N -0.623 108.341 108.800 0.272 0.000 2.650 173 G HA2 -0.117 3.843 3.960 -0.000 0.000 0.214 173 G HA3 -0.117 3.843 3.960 -0.000 0.000 0.214 173 G C 1.112 176.363 174.900 0.584 0.000 1.136 173 G CA 0.845 46.155 45.100 0.350 0.000 0.789 173 G HN 0.522 nan 8.290 nan 0.000 0.536 174 C N -2.688 116.926 119.300 0.523 0.000 3.291 174 C HA 0.409 4.869 4.460 -0.000 0.000 0.230 174 C C 2.810 177.985 174.990 0.309 0.000 2.506 174 C CA 1.586 60.975 59.018 0.619 0.000 1.173 174 C CB -0.554 27.522 27.740 0.560 0.000 1.387 174 C HN 0.402 nan 8.230 nan 0.000 0.680 175 G N 0.949 109.873 108.800 0.207 0.000 2.681 175 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.220 175 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.220 175 G C 1.320 176.263 174.900 0.071 0.000 1.210 175 G CA 1.869 47.040 45.100 0.118 0.000 0.783 175 G HN 0.708 nan 8.290 nan 0.000 0.609 176 F N 1.767 121.676 119.950 -0.068 0.000 2.060 176 F HA -0.012 4.515 4.527 -0.000 0.000 0.295 176 F C 3.045 178.733 175.800 -0.187 0.000 1.120 176 F CA 1.945 59.851 58.000 -0.157 0.000 1.205 176 F CB -0.463 38.397 39.000 -0.232 0.000 0.986 176 F HN 0.163 nan 8.300 nan 0.000 0.470 177 S N -0.202 115.377 115.700 -0.201 0.000 2.370 177 S HA -0.223 4.247 4.470 -0.000 0.000 0.226 177 S C 1.942 176.211 174.600 -0.552 0.000 1.033 177 S CA 1.861 59.775 58.200 -0.477 0.000 1.011 177 S CB -0.829 61.991 63.200 -0.634 0.000 0.852 177 S HN 0.512 nan 8.310 nan 0.000 0.457 178 T N 1.440 115.769 114.554 -0.374 0.000 2.720 178 T HA -0.081 4.269 4.350 -0.000 0.000 0.268 178 T C 1.960 176.519 174.700 -0.235 0.000 1.037 178 T CA 1.447 63.417 62.100 -0.217 0.000 1.144 178 T CB -0.830 68.041 68.868 0.006 0.000 0.864 178 T HN 0.560 nan 8.240 nan 0.000 0.444 179 G N -0.293 108.341 108.800 -0.277 0.000 2.496 179 G HA2 -0.167 3.793 3.960 -0.000 0.000 0.214 179 G HA3 -0.167 3.793 3.960 -0.000 0.000 0.214 179 G C 1.279 175.919 174.900 -0.434 0.000 1.234 179 G CA 0.574 45.481 45.100 -0.321 0.000 0.807 179 G HN 0.462 nan 8.290 nan 0.000 0.543 180 Y N 1.855 121.686 120.300 -0.782 0.000 2.096 180 Y HA -0.246 4.304 4.550 -0.000 0.000 0.278 180 Y C 2.821 178.408 175.900 -0.521 0.000 1.192 180 Y CA 2.210 59.827 58.100 -0.804 0.000 1.143 180 Y CB -0.446 37.190 38.460 -1.373 0.000 0.963 180 Y HN 0.156 nan 8.280 nan 0.000 0.505 181 G N -1.193 107.428 108.800 -0.299 0.000 2.443 181 G HA2 -0.144 3.816 3.960 -0.000 0.000 0.219 181 G HA3 -0.144 3.816 3.960 -0.000 0.000 0.219 181 G C 1.750 176.511 174.900 -0.231 0.000 1.131 181 G CA 0.689 45.650 45.100 -0.231 0.000 0.775 181 G HN 0.616 nan 8.290 nan 0.000 0.547 182 A N 1.021 123.679 122.820 -0.269 0.000 1.930 182 A HA 0.326 4.646 4.320 -0.000 0.000 0.217 182 A C 2.730 180.153 177.584 -0.268 0.000 1.175 182 A CA 2.163 54.074 52.037 -0.210 0.000 0.627 182 A CB -0.583 18.279 19.000 -0.230 0.000 0.815 182 A HN 0.617 nan 8.150 nan 0.000 0.443 183 A N -0.728 121.799 122.820 -0.489 0.000 1.843 183 A HA 0.136 4.455 4.320 -0.000 0.000 0.213 183 A C 2.192 179.581 177.584 -0.326 0.000 1.202 183 A CA 1.509 53.247 52.037 -0.498 0.000 0.607 183 A CB -0.939 17.671 19.000 -0.650 0.000 0.847 183 A HN 0.365 nan 8.150 nan 0.000 0.445 184 V N 0.105 119.777 119.914 -0.403 0.000 2.358 184 V HA -0.188 3.932 4.120 -0.000 0.000 0.246 184 V C 2.473 178.466 176.094 -0.169 0.000 1.047 184 V CA 2.471 64.580 62.300 -0.319 0.000 1.035 184 V CB -0.558 31.000 31.823 -0.441 0.000 0.658 184 V HN 0.636 nan 8.190 nan 0.000 0.452 185 K N -0.713 119.607 120.400 -0.133 0.000 2.161 185 K HA -0.026 4.294 4.320 -0.000 0.000 0.205 185 K C 2.278 178.862 176.600 -0.026 0.000 1.035 185 K CA 1.124 57.376 56.287 -0.059 0.000 0.970 185 K CB -0.102 32.377 32.500 -0.035 0.000 0.866 185 K HN 0.392 nan 8.250 nan 0.000 0.461 186 T N 0.096 114.638 114.554 -0.020 0.000 2.595 186 T HA -0.120 4.230 4.350 -0.000 0.000 0.264 186 T C 1.804 176.550 174.700 0.076 0.000 1.058 186 T CA 1.627 63.745 62.100 0.030 0.000 1.166 186 T CB -0.771 68.121 68.868 0.040 0.000 0.863 186 T HN 0.487 nan 8.240 nan 0.000 0.415 187 G N 0.472 109.341 108.800 0.115 0.000 2.403 187 G HA2 -0.090 3.870 3.960 -0.000 0.000 0.216 187 G HA3 -0.090 3.870 3.960 -0.000 0.000 0.216 187 G C 0.359 175.335 174.900 0.126 0.000 1.154 187 G CA 0.484 45.712 45.100 0.214 0.000 0.784 187 G HN 0.547 nan 8.290 nan 0.000 0.538 188 K N -0.697 119.693 120.400 -0.017 0.000 3.239 188 K HA -0.132 4.188 4.320 -0.000 0.000 0.270 188 K C -0.100 176.373 176.600 -0.211 0.000 1.083 188 K CA 0.056 56.303 56.287 -0.067 0.000 0.782 188 K CB -2.081 30.430 32.500 0.019 0.000 1.290 188 K HN 0.195 nan 8.250 nan 0.000 0.474 189 V N 2.094 121.735 119.914 -0.456 0.000 2.583 189 V HA -0.164 3.956 4.120 -0.000 0.000 0.302 189 V C 1.146 177.034 176.094 -0.344 0.000 1.033 189 V CA 0.807 62.629 62.300 -0.797 0.000 1.194 189 V CB -0.081 31.430 31.823 -0.520 0.000 0.879 189 V HN 0.252 nan 8.190 nan 0.000 0.482 190 K N 7.872 128.162 120.400 -0.182 0.000 2.143 190 K HA 0.515 4.835 4.320 -0.000 0.000 0.272 190 K C -2.612 173.988 176.600 0.001 0.000 1.001 190 K CA -1.915 54.369 56.287 -0.006 0.000 0.915 190 K CB 0.707 33.264 32.500 0.095 0.000 1.047 190 K HN 0.369 nan 8.250 nan 0.000 0.458 191 P HA -0.055 nan 4.420 nan 0.000 0.268 191 P C 0.557 177.868 177.300 0.019 0.000 1.204 191 P CA 0.808 63.909 63.100 0.001 0.000 0.768 191 P CB 0.820 32.518 31.700 -0.003 0.000 0.842 192 G N 1.951 110.766 108.800 0.025 0.000 2.234 192 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.235 192 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.235 192 G C 0.404 175.338 174.900 0.057 0.000 0.997 192 G CA 0.301 45.420 45.100 0.032 0.000 0.623 192 G HN 0.885 nan 8.290 nan 0.000 0.514 193 S N -0.057 115.696 115.700 0.089 0.000 2.589 193 S HA 0.570 5.040 4.470 -0.000 0.000 0.265 193 S C 0.122 174.809 174.600 0.146 0.000 1.342 193 S CA 0.944 59.239 58.200 0.158 0.000 1.005 193 S CB 1.489 64.885 63.200 0.326 0.000 0.909 193 S HN 0.717 nan 8.310 nan 0.000 0.555 194 T N 1.728 116.385 114.554 0.171 0.000 2.788 194 T HA 0.493 4.843 4.350 -0.000 0.000 0.296 194 T C -0.463 174.341 174.700 0.172 0.000 1.009 194 T CA -0.533 61.648 62.100 0.135 0.000 0.949 194 T CB -0.155 68.776 68.868 0.105 0.000 0.946 194 T HN 0.760 nan 8.240 nan 0.000 0.453 195 C N 3.250 122.653 119.300 0.171 0.000 2.391 195 C HA 0.804 5.264 4.460 -0.000 0.000 0.339 195 C C 0.287 175.378 174.990 0.169 0.000 1.205 195 C CA -0.819 58.324 59.018 0.210 0.000 1.937 195 C CB 0.767 28.694 27.740 0.313 0.000 2.341 195 C HN 0.644 nan 8.230 nan 0.000 0.516 196 V N 2.948 122.956 119.914 0.157 0.000 2.540 196 V HA 0.529 4.649 4.120 -0.000 0.000 0.302 196 V C -0.495 175.783 176.094 0.306 0.000 1.035 196 V CA -0.386 62.026 62.300 0.187 0.000 0.873 196 V CB 1.771 33.716 31.823 0.204 0.000 0.992 196 V HN 0.705 nan 8.190 nan 0.000 0.428 197 V N 4.838 124.922 119.914 0.283 0.000 2.350 197 V HA 0.434 4.553 4.120 -0.000 0.000 0.285 197 V C -0.623 175.641 176.094 0.282 0.000 1.014 197 V CA -0.467 62.039 62.300 0.343 0.000 0.831 197 V CB 1.144 33.101 31.823 0.225 0.000 1.000 197 V HN 0.659 nan 8.190 nan 0.000 0.433 198 F N 3.748 123.772 119.950 0.124 0.000 2.464 198 F HA 0.641 5.168 4.527 -0.000 0.000 0.353 198 F C 1.080 176.948 175.800 0.113 0.000 1.191 198 F CA 0.046 58.109 58.000 0.105 0.000 1.147 198 F CB 0.669 39.731 39.000 0.105 0.000 1.294 198 F HN 0.786 nan 8.300 nan 0.000 0.583 199 G N 4.112 112.999 108.800 0.145 0.000 3.435 199 G HA2 -0.093 3.867 3.960 -0.000 0.000 0.683 199 G HA3 -0.093 3.867 3.960 -0.000 0.000 0.683 199 G C -0.808 174.156 174.900 0.108 0.000 1.189 199 G CA -1.130 44.054 45.100 0.141 0.000 1.069 199 G HN 0.547 nan 8.290 nan 0.000 0.508 200 L N 3.008 124.291 121.223 0.099 0.000 3.048 200 L HA 0.471 4.811 4.340 -0.000 0.000 0.234 200 L C 1.530 178.446 176.870 0.077 0.000 1.318 200 L CA 0.118 55.009 54.840 0.084 0.000 1.109 200 L CB 0.065 42.184 42.059 0.099 0.000 1.480 200 L HN 0.721 nan 8.230 nan 0.000 0.495 201 G N -0.459 108.382 108.800 0.068 0.000 2.714 201 G HA2 0.339 4.299 3.960 -0.000 0.000 0.197 201 G HA3 0.339 4.299 3.960 -0.000 0.000 0.197 201 G C 1.020 175.941 174.900 0.037 0.000 1.449 201 G CA 0.336 45.468 45.100 0.053 0.000 1.065 201 G HN 0.282 nan 8.290 nan 0.000 0.575 202 G N -1.093 107.724 108.800 0.029 0.000 2.404 202 G HA2 -0.084 3.876 3.960 -0.000 0.000 0.215 202 G HA3 -0.084 3.876 3.960 -0.000 0.000 0.215 202 G C 1.660 176.574 174.900 0.022 0.000 1.174 202 G CA 1.507 46.621 45.100 0.023 0.000 0.780 202 G HN 0.392 nan 8.290 nan 0.000 0.537 203 V N 1.574 121.501 119.914 0.022 0.000 2.323 203 V HA -0.007 4.113 4.120 -0.000 0.000 0.244 203 V C 3.166 179.244 176.094 -0.025 0.000 1.041 203 V CA 1.826 64.125 62.300 -0.002 0.000 1.025 203 V CB -1.162 30.671 31.823 0.017 0.000 0.656 203 V HN 0.417 nan 8.190 nan 0.000 0.451 204 G N 0.255 109.062 108.800 0.011 0.000 2.476 204 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.218 204 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.218 204 G C 1.574 176.466 174.900 -0.014 0.000 1.164 204 G CA 1.106 46.216 45.100 0.016 0.000 0.768 204 G HN 0.452 nan 8.290 nan 0.000 0.560 205 L N 0.819 122.042 121.223 0.000 0.000 2.131 205 L HA -0.092 4.248 4.340 -0.000 0.000 0.210 205 L C 3.152 180.008 176.870 -0.022 0.000 1.092 205 L CA 1.226 56.066 54.840 -0.000 0.000 0.759 205 L CB -0.399 41.670 42.059 0.018 0.000 0.903 205 L HN 0.218 nan 8.230 nan 0.000 0.435 206 S N -0.420 115.252 115.700 -0.046 0.000 2.383 206 S HA -0.119 4.351 4.470 -0.000 0.000 0.227 206 S C 2.045 176.507 174.600 -0.230 0.000 1.026 206 S CA 0.997 59.127 58.200 -0.116 0.000 0.981 206 S CB -0.165 62.928 63.200 -0.178 0.000 0.818 206 S HN 0.180 nan 8.310 nan 0.000 0.472 207 V N 2.701 122.469 119.914 -0.243 0.000 2.407 207 V HA -0.140 3.979 4.120 -0.000 0.000 0.248 207 V C 2.167 178.078 176.094 -0.304 0.000 1.055 207 V CA 1.139 63.210 62.300 -0.382 0.000 1.049 207 V CB -0.727 30.839 31.823 -0.429 0.000 0.662 207 V HN 0.445 nan 8.190 nan 0.000 0.455 208 I N -0.463 120.017 120.570 -0.151 0.000 2.208 208 I HA -0.285 3.885 4.170 -0.000 0.000 0.245 208 I C 2.430 178.498 176.117 -0.081 0.000 1.097 208 I CA 2.003 63.256 61.300 -0.078 0.000 1.363 208 I CB -0.954 37.031 38.000 -0.027 0.000 1.051 208 I HN 0.338 nan 8.210 nan 0.000 0.413 209 M N 0.386 119.943 119.600 -0.071 0.000 2.175 209 M HA -0.083 4.397 4.480 -0.000 0.000 0.264 209 M C 2.331 178.563 176.300 -0.114 0.000 1.063 209 M CA 1.783 57.080 55.300 -0.005 0.000 1.119 209 M CB -0.730 31.937 32.600 0.112 0.000 1.377 209 M HN 0.307 nan 8.290 nan 0.000 0.415 210 G N -0.108 108.496 108.800 -0.328 0.000 2.484 210 G HA2 -0.207 3.752 3.960 -0.000 0.000 0.215 210 G HA3 -0.207 3.752 3.960 -0.000 0.000 0.215 210 G C 1.483 176.138 174.900 -0.409 0.000 1.219 210 G CA 1.097 45.816 45.100 -0.634 0.000 0.791 210 G HN 0.488 nan 8.290 nan 0.000 0.550 211 C N 0.461 119.578 119.300 -0.304 0.000 2.401 211 C HA -0.022 4.437 4.460 -0.000 0.000 0.276 211 C C 2.718 177.643 174.990 -0.109 0.000 1.233 211 C CA 1.215 60.130 59.018 -0.173 0.000 1.753 211 C CB -0.783 26.924 27.740 -0.055 0.000 2.029 211 C HN 0.596 nan 8.230 nan 0.000 0.478 212 K N 0.790 121.141 120.400 -0.082 0.000 2.147 212 K HA -0.150 4.170 4.320 -0.000 0.000 0.205 212 K C 2.257 178.846 176.600 -0.019 0.000 1.049 212 K CA 1.555 57.825 56.287 -0.027 0.000 0.936 212 K CB -0.236 32.267 32.500 0.006 0.000 0.722 212 K HN 0.445 nan 8.250 nan 0.000 0.446 213 S N -0.213 115.455 115.700 -0.054 0.000 2.377 213 S HA -0.010 4.460 4.470 -0.000 0.000 0.223 213 S C 1.918 176.483 174.600 -0.058 0.000 1.030 213 S CA 0.913 59.099 58.200 -0.022 0.000 0.970 213 S CB -0.184 62.981 63.200 -0.058 0.000 0.830 213 S HN 0.454 nan 8.310 nan 0.000 0.473 214 A N 0.049 122.792 122.820 -0.127 0.000 2.067 214 A HA 0.380 4.700 4.320 -0.000 0.000 0.219 214 A C 1.688 179.234 177.584 -0.064 0.000 1.158 214 A CA 1.228 53.195 52.037 -0.116 0.000 0.661 214 A CB -1.097 17.797 19.000 -0.177 0.000 0.801 214 A HN 1.473 nan 8.150 nan 0.000 0.452 215 G N -2.212 106.562 108.800 -0.043 0.000 2.141 215 G HA2 0.186 4.146 3.960 -0.000 0.000 0.195 215 G HA3 0.186 4.146 3.960 -0.000 0.000 0.195 215 G C 0.250 175.146 174.900 -0.008 0.000 1.012 215 G CA 0.106 45.197 45.100 -0.016 0.000 0.696 215 G HN 1.555 nan 8.290 nan 0.000 0.508 216 A N 0.323 123.134 122.820 -0.014 0.000 2.515 216 A HA 0.672 4.992 4.320 -0.000 0.000 0.263 216 A C 1.618 179.218 177.584 0.028 0.000 1.096 216 A CA 1.416 53.462 52.037 0.015 0.000 0.769 216 A CB 0.497 19.511 19.000 0.023 0.000 1.040 216 A HN 1.249 nan 8.150 nan 0.000 0.505 217 S N 1.726 117.449 115.700 0.038 0.000 2.368 217 S HA -0.084 4.386 4.470 -0.000 0.000 0.225 217 S C 1.171 175.793 174.600 0.036 0.000 1.030 217 S CA 1.425 59.646 58.200 0.034 0.000 0.999 217 S CB -0.135 63.087 63.200 0.037 0.000 0.844 217 S HN 0.773 nan 8.310 nan 0.000 0.459 218 R N 0.054 120.582 120.500 0.048 0.000 2.575 218 R HA 0.586 4.926 4.340 -0.000 0.000 0.293 218 R C -1.851 174.482 176.300 0.054 0.000 0.983 218 R CA -0.451 55.675 56.100 0.043 0.000 0.887 218 R CB 1.062 31.387 30.300 0.043 0.000 1.184 218 R HN 0.236 nan 8.270 nan 0.000 0.445 219 I N 6.198 126.791 120.570 0.039 0.000 2.439 219 I HA 0.359 4.529 4.170 -0.000 0.000 0.285 219 I C -0.454 175.674 176.117 0.017 0.000 1.021 219 I CA -0.675 60.654 61.300 0.049 0.000 1.091 219 I CB 2.026 40.050 38.000 0.041 0.000 1.242 219 I HN 0.472 nan 8.210 nan 0.000 0.439 220 I N 5.247 125.830 120.570 0.022 0.000 2.339 220 I HA 0.432 4.601 4.170 -0.000 0.000 0.290 220 I C 0.669 176.753 176.117 -0.055 0.000 0.994 220 I CA -0.372 60.909 61.300 -0.031 0.000 1.191 220 I CB 1.693 39.681 38.000 -0.020 0.000 1.343 220 I HN 0.622 nan 8.210 nan 0.000 0.458 221 G N 6.773 115.487 108.800 -0.144 0.000 2.348 221 G HA2 0.652 4.612 3.960 -0.000 0.000 0.312 221 G HA3 0.652 4.612 3.960 -0.000 0.000 0.312 221 G C -0.835 173.880 174.900 -0.308 0.000 1.126 221 G CA -0.334 44.660 45.100 -0.177 0.000 0.865 221 G HN 0.593 nan 8.290 nan 0.000 0.474 222 I N -0.326 120.082 120.570 -0.270 0.000 2.545 222 I HA 0.909 5.079 4.170 -0.000 0.000 0.292 222 I C -1.367 174.655 176.117 -0.158 0.000 1.040 222 I CA -1.145 59.967 61.300 -0.315 0.000 1.068 222 I CB 2.812 40.489 38.000 -0.538 0.000 1.251 222 I HN 0.394 nan 8.210 nan 0.000 0.424 223 D N 3.641 124.070 120.400 0.049 0.000 2.722 223 D HA 0.329 4.968 4.640 -0.000 0.000 0.231 223 D C 0.116 176.548 176.300 0.220 0.000 1.218 223 D CA -0.596 53.503 54.000 0.165 0.000 0.753 223 D CB 1.423 42.370 40.800 0.246 0.000 1.471 223 D HN 0.611 nan 8.370 nan 0.000 0.455 224 L N 1.024 122.314 121.223 0.112 0.000 2.141 224 L HA 0.021 4.361 4.340 -0.000 0.000 0.209 224 L C 1.180 178.045 176.870 -0.009 0.000 1.094 224 L CA 0.663 55.536 54.840 0.055 0.000 0.763 224 L CB -0.318 41.765 42.059 0.041 0.000 0.908 224 L HN 0.399 nan 8.230 nan 0.000 0.437 225 N N 1.164 119.861 118.700 -0.005 0.000 2.415 225 N HA 0.025 4.765 4.740 -0.000 0.000 0.246 225 N C 0.584 175.911 175.510 -0.306 0.000 1.078 225 N CA 0.113 53.104 53.050 -0.098 0.000 0.942 225 N CB 1.107 39.578 38.487 -0.028 0.000 1.140 225 N HN 0.147 nan 8.380 nan 0.000 0.501 226 K N 1.720 121.780 120.400 -0.567 0.000 2.362 226 K HA -0.073 4.247 4.320 -0.000 0.000 0.200 226 K C 0.383 176.587 176.600 -0.660 0.000 1.046 226 K CA 0.744 56.319 56.287 -1.187 0.000 0.952 226 K CB 0.383 32.372 32.500 -0.852 0.000 0.753 226 K HN 0.520 nan 8.250 nan 0.000 0.466 227 D N 0.972 121.194 120.400 -0.296 0.000 2.264 227 D HA -0.110 4.529 4.640 -0.000 0.000 0.208 227 D C 1.595 177.873 176.300 -0.036 0.000 0.966 227 D CA 0.875 54.798 54.000 -0.129 0.000 0.864 227 D CB 0.208 40.963 40.800 -0.075 0.000 0.933 227 D HN 0.101 nan 8.370 nan 0.000 0.499 228 K N 0.280 120.685 120.400 0.008 0.000 2.116 228 K HA -0.050 4.269 4.320 -0.000 0.000 0.203 228 K C 2.005 178.753 176.600 0.248 0.000 1.052 228 K CA 0.133 56.496 56.287 0.127 0.000 0.952 228 K CB -0.454 32.146 32.500 0.167 0.000 0.729 228 K HN 0.103 nan 8.250 nan 0.000 0.446 229 F N 2.140 122.090 119.950 -0.001 0.000 2.050 229 F HA -0.309 4.218 4.527 -0.000 0.000 0.294 229 F C 2.545 178.345 175.800 0.001 0.000 1.113 229 F CA 1.801 59.800 58.000 -0.001 0.000 1.225 229 F CB -1.470 37.528 39.000 -0.004 0.000 0.953 229 F HN 0.161 nan 8.300 nan 0.000 0.501 230 E N 0.372 120.702 120.200 0.217 0.000 2.136 230 E HA -0.240 4.110 4.350 -0.000 0.000 0.202 230 E C 2.175 178.822 176.600 0.077 0.000 1.019 230 E CA 1.753 58.221 56.400 0.112 0.000 0.819 230 E CB -0.189 29.554 29.700 0.072 0.000 0.739 230 E HN 0.014 nan 8.360 nan 0.000 0.458 231 K N -0.184 120.261 120.400 0.075 0.000 2.001 231 K HA -0.006 4.314 4.320 -0.000 0.000 0.208 231 K C 2.032 178.659 176.600 0.046 0.000 1.048 231 K CA 1.302 57.618 56.287 0.049 0.000 0.932 231 K CB -0.845 31.680 32.500 0.041 0.000 0.715 231 K HN 0.204 nan 8.250 nan 0.000 0.437 232 A N 1.121 123.975 122.820 0.056 0.000 1.892 232 A HA -0.201 4.119 4.320 -0.000 0.000 0.218 232 A C 2.313 179.905 177.584 0.014 0.000 1.188 232 A CA 2.190 54.244 52.037 0.028 0.000 0.631 232 A CB -0.514 18.490 19.000 0.007 0.000 0.822 232 A HN 0.351 nan 8.150 nan 0.000 0.447 233 M N -0.930 118.681 119.600 0.019 0.000 2.374 233 M HA -0.104 4.376 4.480 -0.000 0.000 0.264 233 M C 2.395 178.708 176.300 0.022 0.000 1.067 233 M CA 0.989 56.297 55.300 0.013 0.000 1.103 233 M CB -0.326 32.285 32.600 0.017 0.000 1.402 233 M HN 0.549 nan 8.290 nan 0.000 0.444 234 A N 0.187 123.024 122.820 0.028 0.000 1.872 234 A HA -0.100 4.220 4.320 -0.000 0.000 0.214 234 A C 2.046 179.649 177.584 0.030 0.000 1.187 234 A CA 1.668 53.722 52.037 0.028 0.000 0.614 234 A CB -1.024 17.993 19.000 0.027 0.000 0.826 234 A HN 0.420 nan 8.150 nan 0.000 0.442 235 V N -3.557 116.375 119.914 0.030 0.000 3.141 235 V HA 0.410 4.530 4.120 -0.000 0.000 0.265 235 V C 1.379 177.494 176.094 0.035 0.000 1.126 235 V CA 1.774 64.096 62.300 0.036 0.000 1.141 235 V CB -0.320 31.524 31.823 0.036 0.000 0.743 235 V HN 1.222 nan 8.190 nan 0.000 0.492 236 G N -1.038 107.776 108.800 0.024 0.000 3.658 236 G HA2 0.207 4.167 3.960 -0.000 0.000 0.220 236 G HA3 0.207 4.167 3.960 -0.000 0.000 0.220 236 G C 0.374 175.279 174.900 0.008 0.000 0.917 236 G CA 0.016 45.127 45.100 0.019 0.000 0.865 236 G HN 1.262 nan 8.290 nan 0.000 0.652 237 A N 1.298 124.117 122.820 -0.001 0.000 2.488 237 A HA 0.547 4.867 4.320 -0.000 0.000 0.249 237 A C 1.681 179.255 177.584 -0.017 0.000 1.083 237 A CA 1.484 53.511 52.037 -0.018 0.000 0.768 237 A CB 0.281 19.253 19.000 -0.047 0.000 1.017 237 A HN 1.149 nan 8.150 nan 0.000 0.496 238 T N -0.343 114.202 114.554 -0.015 0.000 3.014 238 T HA 0.177 4.527 4.350 -0.000 0.000 0.263 238 T C 0.372 175.056 174.700 -0.026 0.000 1.078 238 T CA 0.998 63.092 62.100 -0.010 0.000 1.135 238 T CB -0.391 68.477 68.868 0.001 0.000 0.895 238 T HN 0.892 nan 8.240 nan 0.000 0.480 239 E N -1.012 119.154 120.200 -0.056 0.000 2.388 239 E HA 0.536 4.885 4.350 -0.000 0.000 0.281 239 E C -1.831 174.660 176.600 -0.182 0.000 1.046 239 E CA -1.230 55.117 56.400 -0.087 0.000 0.825 239 E CB 0.844 30.510 29.700 -0.056 0.000 1.243 239 E HN 0.144 nan 8.360 nan 0.000 0.438 240 C N 1.408 120.535 119.300 -0.289 0.000 2.779 240 C HA 0.802 5.262 4.460 -0.000 0.000 0.314 240 C C -0.360 174.328 174.990 -0.504 0.000 1.231 240 C CA -0.462 58.181 59.018 -0.625 0.000 1.652 240 C CB 0.639 27.572 27.740 -1.344 0.000 2.198 240 C HN 0.642 nan 8.230 nan 0.000 0.483 241 I N 1.018 121.293 120.570 -0.492 0.000 2.913 241 I HA 0.408 4.578 4.170 -0.000 0.000 0.302 241 I C -0.541 175.619 176.117 0.070 0.000 1.246 241 I CA -0.055 61.175 61.300 -0.117 0.000 1.010 241 I CB 2.216 40.158 38.000 -0.096 0.000 1.259 241 I HN 0.609 nan 8.210 nan 0.000 0.434 242 S N 4.308 120.127 115.700 0.199 0.000 2.451 242 S HA 0.447 4.917 4.470 -0.000 0.000 0.301 242 S C -1.989 172.642 174.600 0.052 0.000 1.116 242 S CA -1.611 56.698 58.200 0.182 0.000 1.093 242 S CB 1.613 64.911 63.200 0.162 0.000 1.017 242 S HN 0.302 nan 8.310 nan 0.000 0.482 243 P HA -0.091 nan 4.420 nan 0.000 0.217 243 P C 0.624 177.934 177.300 0.016 0.000 1.148 243 P CA 1.329 64.427 63.100 -0.002 0.000 0.828 243 P CB 0.139 31.839 31.700 0.000 0.000 0.783 244 K N -1.055 119.358 120.400 0.022 0.000 2.365 244 K HA -0.087 4.233 4.320 -0.000 0.000 0.199 244 K C 1.340 177.950 176.600 0.018 0.000 1.045 244 K CA 0.813 57.110 56.287 0.016 0.000 0.962 244 K CB -0.404 32.102 32.500 0.011 0.000 0.759 244 K HN 0.103 nan 8.250 nan 0.000 0.469 245 D N 0.604 121.020 120.400 0.027 0.000 2.271 245 D HA -0.090 4.550 4.640 -0.000 0.000 0.207 245 D C 0.596 176.907 176.300 0.018 0.000 0.983 245 D CA 0.975 54.992 54.000 0.027 0.000 0.878 245 D CB 0.149 40.974 40.800 0.042 0.000 0.920 245 D HN 0.013 nan 8.370 nan 0.000 0.479 246 S N -2.438 113.271 115.700 0.015 0.000 2.627 246 S HA 0.360 4.830 4.470 -0.000 0.000 0.283 246 S C 0.479 175.085 174.600 0.010 0.000 1.127 246 S CA -0.622 57.585 58.200 0.011 0.000 0.863 246 S CB 1.966 65.171 63.200 0.010 0.000 1.121 246 S HN -0.116 nan 8.310 nan 0.000 0.479 247 T N 1.012 115.571 114.554 0.008 0.000 3.060 247 T HA 0.299 4.649 4.350 -0.000 0.000 0.249 247 T C 0.193 174.898 174.700 0.008 0.000 1.079 247 T CA 0.323 62.428 62.100 0.008 0.000 1.013 247 T CB -0.264 68.607 68.868 0.006 0.000 0.975 247 T HN 0.380 nan 8.240 nan 0.000 0.518 248 K N 2.607 123.011 120.400 0.007 0.000 2.205 248 K HA 0.418 4.738 4.320 -0.000 0.000 0.279 248 K C -2.724 173.882 176.600 0.011 0.000 1.027 248 K CA -2.405 53.886 56.287 0.006 0.000 0.932 248 K CB 0.763 33.264 32.500 0.003 0.000 1.032 248 K HN -0.045 nan 8.250 nan 0.000 0.466 249 P HA -0.129 nan 4.420 nan 0.000 0.259 249 P C 0.438 177.754 177.300 0.027 0.000 1.163 249 P CA 0.156 63.269 63.100 0.020 0.000 0.760 249 P CB 0.280 31.986 31.700 0.011 0.000 0.762 250 I N 3.840 124.440 120.570 0.050 0.000 2.399 250 I HA -0.300 3.870 4.170 -0.000 0.000 0.254 250 I C 1.644 177.803 176.117 0.070 0.000 1.146 250 I CA 1.844 63.183 61.300 0.065 0.000 1.412 250 I CB -0.580 37.485 38.000 0.107 0.000 1.076 250 I HN 0.295 nan 8.210 nan 0.000 0.432 251 S N -0.421 115.311 115.700 0.054 0.000 2.355 251 S HA -0.241 4.228 4.470 -0.000 0.000 0.222 251 S C 1.993 176.588 174.600 -0.009 0.000 1.031 251 S CA 1.301 59.512 58.200 0.017 0.000 0.993 251 S CB -0.689 62.501 63.200 -0.017 0.000 0.859 251 S HN 0.632 nan 8.310 nan 0.000 0.453 252 E N 1.105 121.299 120.200 -0.010 0.000 2.077 252 E HA -0.119 4.231 4.350 -0.000 0.000 0.193 252 E C 1.932 178.524 176.600 -0.013 0.000 0.989 252 E CA 1.215 57.603 56.400 -0.020 0.000 0.800 252 E CB -0.237 29.454 29.700 -0.015 0.000 0.746 252 E HN 0.356 nan 8.360 nan 0.000 0.452 253 V N 0.984 120.898 119.914 -0.001 0.000 2.255 253 V HA -0.288 3.831 4.120 -0.000 0.000 0.247 253 V C 2.455 178.549 176.094 -0.001 0.000 1.051 253 V CA 1.758 64.058 62.300 0.000 0.000 1.018 253 V CB -0.544 31.282 31.823 0.005 0.000 0.641 253 V HN 0.338 nan 8.190 nan 0.000 0.445 254 L N 0.786 122.015 121.223 0.009 0.000 2.083 254 L HA -0.172 4.167 4.340 -0.000 0.000 0.209 254 L C 2.759 179.626 176.870 -0.006 0.000 1.083 254 L CA 1.840 56.687 54.840 0.012 0.000 0.752 254 L CB -0.602 41.484 42.059 0.045 0.000 0.899 254 L HN 0.574 nan 8.230 nan 0.000 0.433 255 S N -0.700 114.984 115.700 -0.027 0.000 2.355 255 S HA -0.194 4.275 4.470 -0.000 0.000 0.222 255 S C 1.714 176.293 174.600 -0.036 0.000 1.031 255 S CA 1.074 59.242 58.200 -0.053 0.000 0.993 255 S CB -0.476 62.672 63.200 -0.087 0.000 0.859 255 S HN 0.466 nan 8.310 nan 0.000 0.453 256 E N 0.890 121.075 120.200 -0.026 0.000 2.110 256 E HA -0.112 4.238 4.350 -0.000 0.000 0.193 256 E C 2.069 178.664 176.600 -0.008 0.000 0.988 256 E CA 1.191 57.581 56.400 -0.017 0.000 0.804 256 E CB -0.305 29.387 29.700 -0.014 0.000 0.745 256 E HN 0.574 nan 8.360 nan 0.000 0.458 257 M N 0.848 120.445 119.600 -0.005 0.000 2.117 257 M HA -0.147 4.333 4.480 -0.000 0.000 0.262 257 M C 2.377 178.680 176.300 0.006 0.000 1.065 257 M CA 2.008 57.308 55.300 0.000 0.000 1.114 257 M CB -0.029 32.571 32.600 -0.001 0.000 1.361 257 M HN 0.137 nan 8.290 nan 0.000 0.408 258 T N -3.666 110.893 114.554 0.007 0.000 3.051 258 T HA 0.300 4.650 4.350 -0.000 0.000 0.255 258 T C 1.203 175.917 174.700 0.022 0.000 1.085 258 T CA 0.542 62.654 62.100 0.020 0.000 1.109 258 T CB 0.113 68.998 68.868 0.028 0.000 0.921 258 T HN 0.630 nan 8.240 nan 0.000 0.488 259 G N 2.225 111.029 108.800 0.007 0.000 2.255 259 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.239 259 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.239 259 G C 0.069 174.973 174.900 0.006 0.000 1.083 259 G CA 0.083 45.189 45.100 0.009 0.000 0.826 259 G HN 0.941 nan 8.290 nan 0.000 0.493 260 N N -0.354 118.324 118.700 -0.036 0.000 2.688 260 N HA -0.211 4.529 4.740 -0.000 0.000 0.258 260 N C 0.123 175.628 175.510 -0.009 0.000 1.016 260 N CA 1.738 54.718 53.050 -0.118 0.000 0.747 260 N CB -1.467 36.910 38.487 -0.184 0.000 0.895 260 N HN 0.962 nan 8.380 nan 0.000 0.543 261 N N -0.394 118.350 118.700 0.074 0.000 2.545 261 N HA 0.117 4.857 4.740 -0.000 0.000 0.283 261 N C -1.179 174.435 175.510 0.173 0.000 1.596 261 N CA -0.356 52.830 53.050 0.226 0.000 0.862 261 N CB 0.455 39.052 38.487 0.184 0.000 1.422 261 N HN 0.012 nan 8.380 nan 0.000 0.489 262 V N 1.361 121.329 119.914 0.091 0.000 2.387 262 V HA 0.238 4.357 4.120 -0.000 0.000 0.260 262 V C 1.459 177.583 176.094 0.051 0.000 1.054 262 V CA 0.213 62.547 62.300 0.058 0.000 0.967 262 V CB 0.870 32.697 31.823 0.006 0.000 1.036 262 V HN 0.436 nan 8.190 nan 0.000 0.481 263 G N 4.265 113.103 108.800 0.063 0.000 2.492 263 G HA2 -0.004 3.956 3.960 -0.000 0.000 0.214 263 G HA3 -0.004 3.956 3.960 -0.000 0.000 0.214 263 G C 0.131 174.731 174.900 -0.499 0.000 1.147 263 G CA 0.372 45.410 45.100 -0.102 0.000 0.809 263 G HN 0.538 nan 8.290 nan 0.000 0.533 264 Y N -0.865 119.391 120.300 -0.073 0.000 2.477 264 Y HA 0.644 5.194 4.550 -0.000 0.000 0.347 264 Y C -0.193 175.426 175.900 -0.468 0.000 0.981 264 Y CA -0.826 57.104 58.100 -0.283 0.000 1.033 264 Y CB 2.596 40.910 38.460 -0.244 0.000 1.245 264 Y HN -0.109 nan 8.280 nan 0.000 0.455 265 T N 3.543 117.755 114.554 -0.571 0.000 2.952 265 T HA 0.674 5.024 4.350 -0.000 0.000 0.305 265 T C -1.949 172.346 174.700 -0.675 0.000 1.064 265 T CA -0.606 61.198 62.100 -0.492 0.000 1.008 265 T CB 0.311 69.019 68.868 -0.267 0.000 1.078 265 T HN 0.325 nan 8.240 nan 0.000 0.459 266 F N 3.021 123.033 119.950 0.103 0.000 2.445 266 F HA 0.417 4.944 4.527 -0.000 0.000 0.348 266 F C 0.451 176.314 175.800 0.106 0.000 1.125 266 F CA -1.078 56.976 58.000 0.091 0.000 0.983 266 F CB 1.508 40.557 39.000 0.082 0.000 1.198 266 F HN 0.376 nan 8.300 nan 0.000 0.436 267 E N 3.466 123.786 120.200 0.199 0.000 2.166 267 E HA 0.253 4.603 4.350 -0.000 0.000 0.279 267 E C -0.338 176.385 176.600 0.204 0.000 1.095 267 E CA 0.011 56.517 56.400 0.176 0.000 0.888 267 E CB 1.178 30.935 29.700 0.095 0.000 1.041 267 E HN 0.534 nan 8.360 nan 0.000 0.414 268 V N 4.038 124.089 119.914 0.228 0.000 2.759 268 V HA 0.283 4.403 4.120 -0.000 0.000 0.342 268 V C 0.764 176.943 176.094 0.143 0.000 1.228 268 V CA -0.221 62.176 62.300 0.162 0.000 1.302 268 V CB -0.658 31.248 31.823 0.138 0.000 1.496 268 V HN 0.577 nan 8.190 nan 0.000 0.628 269 I N 0.430 121.081 120.570 0.135 0.000 3.746 269 I HA 0.627 4.797 4.170 -0.000 0.000 0.262 269 I C 1.744 177.829 176.117 -0.053 0.000 1.153 269 I CA 0.696 62.046 61.300 0.083 0.000 1.395 269 I CB 0.643 38.752 38.000 0.181 0.000 1.589 269 I HN 0.458 nan 8.210 nan 0.000 0.441 270 G N 1.395 110.158 108.800 -0.061 0.000 2.148 270 G HA2 -0.118 3.841 3.960 -0.000 0.000 0.157 270 G HA3 -0.118 3.841 3.960 -0.000 0.000 0.157 270 G C -0.151 174.628 174.900 -0.202 0.000 1.012 270 G CA -0.629 44.396 45.100 -0.125 0.000 0.677 270 G HN 0.326 nan 8.290 nan 0.000 0.506 271 H N -0.113 119.014 119.070 0.095 0.000 2.472 271 H HA 0.469 5.025 4.556 -0.000 0.000 0.338 271 H C 1.658 177.031 175.328 0.075 0.000 1.133 271 H CA -0.368 55.728 56.048 0.080 0.000 1.216 271 H CB 1.720 31.539 29.762 0.095 0.000 1.497 271 H HN 0.014 nan 8.280 nan 0.000 0.500 272 L N 1.017 122.353 121.223 0.187 0.000 2.013 272 L HA -0.256 4.084 4.340 -0.000 0.000 0.212 272 L C 1.932 178.883 176.870 0.135 0.000 1.073 272 L CA 1.572 56.490 54.840 0.131 0.000 0.753 272 L CB -0.239 41.882 42.059 0.103 0.000 0.890 272 L HN 0.598 nan 8.230 nan 0.000 0.432 273 E N 0.044 120.327 120.200 0.137 0.000 2.033 273 E HA -0.210 4.139 4.350 -0.000 0.000 0.199 273 E C 2.055 178.728 176.600 0.123 0.000 1.011 273 E CA 2.196 58.663 56.400 0.112 0.000 0.815 273 E CB -0.637 29.117 29.700 0.089 0.000 0.755 273 E HN 0.487 nan 8.360 nan 0.000 0.451 274 T N -0.298 114.365 114.554 0.183 0.000 2.977 274 T HA -0.132 4.218 4.350 -0.000 0.000 0.271 274 T C 1.826 176.559 174.700 0.056 0.000 1.105 274 T CA 1.124 63.346 62.100 0.203 0.000 1.116 274 T CB -0.143 68.931 68.868 0.343 0.000 0.878 274 T HN 0.026 nan 8.240 nan 0.000 0.509 275 M N 0.557 120.214 119.600 0.095 0.000 2.077 275 M HA 0.186 4.666 4.480 -0.000 0.000 0.261 275 M C 2.192 178.507 176.300 0.025 0.000 1.070 275 M CA 1.443 56.814 55.300 0.118 0.000 1.125 275 M CB -0.215 32.503 32.600 0.197 0.000 1.339 275 M HN 0.239 nan 8.290 nan 0.000 0.409 276 I N -0.510 120.062 120.570 0.003 0.000 2.676 276 I HA -0.240 3.930 4.170 -0.000 0.000 0.259 276 I C 1.192 177.213 176.117 -0.160 0.000 1.194 276 I CA 1.312 62.538 61.300 -0.122 0.000 1.473 276 I CB -0.225 37.764 38.000 -0.017 0.000 1.096 276 I HN 0.240 nan 8.210 nan 0.000 0.443 277 D N 1.365 121.698 120.400 -0.111 0.000 2.097 277 D HA -0.154 4.486 4.640 -0.000 0.000 0.195 277 D C 2.276 178.362 176.300 -0.356 0.000 0.989 277 D CA 1.687 55.623 54.000 -0.107 0.000 0.827 277 D CB -0.072 40.783 40.800 0.092 0.000 0.966 277 D HN 0.492 nan 8.370 nan 0.000 0.456 278 A N 0.303 122.732 122.820 -0.653 0.000 1.877 278 A HA -0.127 4.193 4.320 -0.000 0.000 0.216 278 A C 2.147 179.443 177.584 -0.480 0.000 1.186 278 A CA 1.180 52.730 52.037 -0.812 0.000 0.620 278 A CB -0.866 17.690 19.000 -0.739 0.000 0.822 278 A HN 0.285 nan 8.150 nan 0.000 0.443 279 L N 0.012 120.940 121.223 -0.491 0.000 1.971 279 L HA -0.168 4.172 4.340 -0.000 0.000 0.215 279 L C 2.663 179.297 176.870 -0.393 0.000 1.072 279 L CA 2.621 57.093 54.840 -0.613 0.000 0.758 279 L CB -0.806 40.660 42.059 -0.987 0.000 0.889 279 L HN 0.341 nan 8.230 nan 0.000 0.433 280 A N -1.712 120.929 122.820 -0.297 0.000 1.972 280 A HA -0.155 4.165 4.320 -0.000 0.000 0.219 280 A C 2.298 179.786 177.584 -0.161 0.000 1.169 280 A CA 1.810 53.733 52.037 -0.190 0.000 0.635 280 A CB -0.826 18.099 19.000 -0.125 0.000 0.810 280 A HN 0.569 nan 8.150 nan 0.000 0.446 281 S N -0.926 114.675 115.700 -0.164 0.000 2.481 281 S HA -0.032 4.438 4.470 -0.000 0.000 0.231 281 S C 1.039 175.569 174.600 -0.117 0.000 0.996 281 S CA 0.586 58.730 58.200 -0.093 0.000 0.942 281 S CB -0.994 62.207 63.200 0.002 0.000 0.768 281 S HN 0.844 nan 8.310 nan 0.000 0.520 282 C N 1.833 121.029 119.300 -0.173 0.000 2.398 282 C HA 0.518 4.978 4.460 -0.000 0.000 0.364 282 C C 0.533 175.425 174.990 -0.164 0.000 1.219 282 C CA -1.481 57.440 59.018 -0.163 0.000 2.312 282 C CB -0.271 27.349 27.740 -0.201 0.000 2.428 282 C HN 0.462 nan 8.230 nan 0.000 0.564 283 H N 3.654 122.552 119.070 -0.286 0.000 3.192 283 H HA -0.034 4.521 4.556 -0.000 0.000 0.295 283 H C 1.324 176.409 175.328 -0.405 0.000 0.943 283 H CA 0.975 56.772 56.048 -0.417 0.000 1.416 283 H CB 0.602 29.899 29.762 -0.774 0.000 1.434 283 H HN 0.918 nan 8.280 nan 0.000 0.565 284 M N 2.358 121.915 119.600 -0.071 0.000 2.703 284 M HA -0.128 4.352 4.480 -0.000 0.000 0.253 284 M C 1.166 177.441 176.300 -0.041 0.000 1.060 284 M CA 1.714 56.981 55.300 -0.056 0.000 1.059 284 M CB -0.085 32.467 32.600 -0.080 0.000 1.399 284 M HN 0.506 nan 8.290 nan 0.000 0.526 285 N N -0.183 118.464 118.700 -0.089 0.000 2.529 285 N HA 0.008 4.748 4.740 -0.000 0.000 0.231 285 N C 0.807 176.218 175.510 -0.165 0.000 1.072 285 N CA 0.417 53.368 53.050 -0.165 0.000 0.854 285 N CB 0.510 38.913 38.487 -0.140 0.000 1.465 285 N HN 0.594 nan 8.380 nan 0.000 0.452 286 Y N -0.541 119.616 120.300 -0.240 0.000 2.527 286 Y HA 0.577 5.127 4.550 -0.000 0.000 0.247 286 Y C 0.560 176.312 175.900 -0.246 0.000 1.138 286 Y CA -0.963 56.993 58.100 -0.240 0.000 1.228 286 Y CB -0.546 37.740 38.460 -0.290 0.000 1.252 286 Y HN -0.179 nan 8.280 nan 0.000 0.531 287 G N 0.923 109.603 108.800 -0.200 0.000 2.527 287 G HA2 0.452 4.412 3.960 -0.000 0.000 0.248 287 G HA3 0.452 4.412 3.960 -0.000 0.000 0.248 287 G C -0.689 174.097 174.900 -0.191 0.000 1.231 287 G CA -0.155 44.832 45.100 -0.188 0.000 0.838 287 G HN 0.208 nan 8.290 nan 0.000 0.570 288 T N -0.045 114.351 114.554 -0.263 0.000 2.841 288 T HA 0.486 4.836 4.350 -0.000 0.000 0.285 288 T C -0.308 174.314 174.700 -0.130 0.000 0.991 288 T CA -0.395 61.621 62.100 -0.139 0.000 0.966 288 T CB 1.626 70.452 68.868 -0.069 0.000 0.962 288 T HN 0.517 nan 8.240 nan 0.000 0.438 289 S N 2.699 118.369 115.700 -0.049 0.000 2.474 289 S HA 0.564 5.034 4.470 -0.000 0.000 0.321 289 S C -0.418 174.292 174.600 0.183 0.000 1.080 289 S CA -0.579 57.598 58.200 -0.040 0.000 1.106 289 S CB 0.270 63.371 63.200 -0.164 0.000 0.984 289 S HN 0.493 nan 8.310 nan 0.000 0.464 290 V N 6.206 126.199 119.914 0.130 0.000 2.350 290 V HA 0.364 4.484 4.120 -0.000 0.000 0.276 290 V C 0.021 176.249 176.094 0.223 0.000 1.028 290 V CA -0.726 61.712 62.300 0.230 0.000 0.860 290 V CB 1.472 33.509 31.823 0.356 0.000 0.990 290 V HN 0.719 nan 8.190 nan 0.000 0.453 291 V N 6.363 126.369 119.914 0.153 0.000 2.455 291 V HA 0.149 4.269 4.120 -0.000 0.000 0.273 291 V C 0.794 176.938 176.094 0.084 0.000 1.045 291 V CA 0.233 62.595 62.300 0.104 0.000 0.976 291 V CB 1.317 33.127 31.823 -0.021 0.000 0.993 291 V HN 0.749 nan 8.190 nan 0.000 0.475 292 V N 3.882 123.860 119.914 0.105 0.000 3.455 292 V HA 0.279 4.399 4.120 -0.000 0.000 0.250 292 V C 1.422 177.560 176.094 0.073 0.000 1.230 292 V CA 0.722 63.073 62.300 0.086 0.000 1.105 292 V CB 0.155 32.032 31.823 0.090 0.000 0.850 292 V HN 0.873 nan 8.190 nan 0.000 0.461 293 G N 0.710 109.556 108.800 0.077 0.000 2.441 293 G HA2 0.374 4.334 3.960 -0.000 0.000 0.243 293 G HA3 0.374 4.334 3.960 -0.000 0.000 0.243 293 G C -0.419 174.502 174.900 0.034 0.000 1.281 293 G CA -0.008 45.131 45.100 0.066 0.000 0.854 293 G HN 0.076 nan 8.290 nan 0.000 0.560 294 V N 5.116 125.052 119.914 0.037 0.000 2.427 294 V HA 0.135 4.255 4.120 -0.000 0.000 0.268 294 V C -1.590 174.455 176.094 -0.081 0.000 1.046 294 V CA -1.068 61.223 62.300 -0.015 0.000 0.970 294 V CB 1.225 33.051 31.823 0.005 0.000 1.001 294 V HN 0.582 nan 8.190 nan 0.000 0.476 295 P HA 0.128 nan 4.420 nan 0.000 0.266 295 P C -2.270 174.972 177.300 -0.097 0.000 1.195 295 P CA -0.664 62.395 63.100 -0.069 0.000 0.768 295 P CB -0.095 31.568 31.700 -0.062 0.000 0.838 296 P HA -0.001 nan 4.420 nan 0.000 0.271 296 P C -0.460 176.809 177.300 -0.052 0.000 1.233 296 P CA -0.126 62.920 63.100 -0.089 0.000 0.789 296 P CB 0.290 31.970 31.700 -0.033 0.000 0.951 297 S N 0.104 115.778 115.700 -0.043 0.000 2.573 297 S HA 0.190 4.660 4.470 -0.000 0.000 0.297 297 S C 0.821 175.420 174.600 -0.003 0.000 1.280 297 S CA -0.072 58.119 58.200 -0.015 0.000 1.061 297 S CB -0.869 62.333 63.200 0.003 0.000 0.812 297 S HN 0.786 nan 8.310 nan 0.000 0.500 298 A N 1.569 124.389 122.820 -0.000 0.000 2.151 298 A HA -0.143 4.177 4.320 -0.000 0.000 0.271 298 A C 0.259 177.848 177.584 0.008 0.000 1.348 298 A CA 0.927 52.967 52.037 0.005 0.000 0.763 298 A CB -1.415 17.591 19.000 0.011 0.000 1.117 298 A HN 0.678 nan 8.150 nan 0.000 0.342 299 K N 0.708 121.112 120.400 0.006 0.000 2.427 299 K HA 0.628 4.948 4.320 -0.000 0.000 0.252 299 K C -0.345 176.264 176.600 0.015 0.000 0.931 299 K CA -0.696 55.600 56.287 0.014 0.000 0.793 299 K CB 1.431 33.941 32.500 0.018 0.000 1.211 299 K HN 0.504 nan 8.250 nan 0.000 0.426 300 M N 2.727 122.343 119.600 0.026 0.000 2.264 300 M HA 0.405 4.885 4.480 -0.000 0.000 0.352 300 M C -0.149 176.182 176.300 0.051 0.000 1.173 300 M CA -0.874 54.446 55.300 0.034 0.000 1.075 300 M CB 0.930 33.554 32.600 0.039 0.000 1.621 300 M HN 0.510 nan 8.290 nan 0.000 0.457 301 L N 2.551 123.810 121.223 0.060 0.000 2.282 301 L HA 0.500 4.840 4.340 -0.000 0.000 0.288 301 L C -0.624 176.340 176.870 0.156 0.000 1.033 301 L CA 0.014 54.909 54.840 0.093 0.000 0.807 301 L CB 1.220 43.319 42.059 0.066 0.000 1.209 301 L HN 0.661 nan 8.230 nan 0.000 0.423 302 T N 4.589 119.249 114.554 0.177 0.000 2.792 302 T HA 0.585 4.935 4.350 -0.000 0.000 0.280 302 T C -1.231 173.649 174.700 0.300 0.000 0.990 302 T CA -0.244 61.985 62.100 0.214 0.000 0.960 302 T CB 0.958 69.900 68.868 0.122 0.000 0.939 302 T HN 0.547 nan 8.240 nan 0.000 0.439 303 Y N 0.479 120.818 120.300 0.066 0.000 2.705 303 Y HA 0.727 5.277 4.550 -0.000 0.000 0.332 303 Y C -1.566 174.349 175.900 0.025 0.000 1.221 303 Y CA -2.141 55.983 58.100 0.040 0.000 1.059 303 Y CB 0.645 39.132 38.460 0.045 0.000 1.298 303 Y HN 0.457 nan 8.280 nan 0.000 0.459 304 D N 3.543 123.733 120.400 -0.349 0.000 2.347 304 D HA 0.380 5.020 4.640 -0.000 0.000 0.235 304 D C -1.696 174.244 176.300 -0.599 0.000 1.149 304 D CA -2.598 51.167 54.000 -0.392 0.000 0.850 304 D CB 1.466 42.161 40.800 -0.175 0.000 1.061 304 D HN 0.359 nan 8.370 nan 0.000 0.487 305 P HA -0.226 nan 4.420 nan 0.000 0.218 305 P C 1.513 178.737 177.300 -0.127 0.000 1.146 305 P CA 0.877 63.749 63.100 -0.380 0.000 0.820 305 P CB 0.087 31.666 31.700 -0.202 0.000 0.778 306 M N -1.308 118.222 119.600 -0.116 0.000 2.435 306 M HA -0.087 4.393 4.480 -0.000 0.000 0.262 306 M C 2.162 178.479 176.300 0.028 0.000 1.065 306 M CA 1.088 56.383 55.300 -0.008 0.000 1.076 306 M CB -1.321 31.249 32.600 -0.050 0.000 1.403 306 M HN 0.031 nan 8.290 nan 0.000 0.454 307 L N -1.047 120.159 121.223 -0.028 0.000 2.156 307 L HA -0.163 4.177 4.340 -0.000 0.000 0.208 307 L C 2.298 179.176 176.870 0.013 0.000 1.095 307 L CA 0.575 55.402 54.840 -0.022 0.000 0.770 307 L CB -0.436 41.608 42.059 -0.024 0.000 0.914 307 L HN 0.264 nan 8.230 nan 0.000 0.439 308 L N -1.204 120.072 121.223 0.088 0.000 2.168 308 L HA -0.105 4.235 4.340 -0.000 0.000 0.203 308 L C 2.351 179.292 176.870 0.118 0.000 1.078 308 L CA 1.486 56.406 54.840 0.134 0.000 0.780 308 L CB -0.458 41.764 42.059 0.272 0.000 0.939 308 L HN 0.216 nan 8.230 nan 0.000 0.451 309 F N 1.578 121.528 119.950 -0.001 0.000 2.202 309 F HA -0.232 4.295 4.527 -0.000 0.000 0.301 309 F C 2.230 178.024 175.800 -0.011 0.000 1.082 309 F CA 1.971 59.967 58.000 -0.006 0.000 1.313 309 F CB -0.235 38.752 39.000 -0.022 0.000 1.024 309 F HN 0.184 nan 8.300 nan 0.000 0.495 310 T N -1.936 112.632 114.554 0.024 0.000 3.098 310 T HA 0.228 4.578 4.350 -0.000 0.000 0.266 310 T C 1.572 176.180 174.700 -0.153 0.000 1.145 310 T CA 0.711 62.766 62.100 -0.075 0.000 1.092 310 T CB -0.501 68.378 68.868 0.019 0.000 0.908 310 T HN 0.602 nan 8.240 nan 0.000 0.526 311 G N 0.980 109.689 108.800 -0.153 0.000 2.198 311 G HA2 -0.155 3.805 3.960 -0.000 0.000 0.156 311 G HA3 -0.155 3.805 3.960 -0.000 0.000 0.156 311 G C 0.051 174.906 174.900 -0.076 0.000 1.012 311 G CA -0.815 44.211 45.100 -0.124 0.000 0.692 311 G HN 0.502 nan 8.290 nan 0.000 0.492 312 R N 0.921 121.384 120.500 -0.063 0.000 2.491 312 R HA 0.471 4.810 4.340 -0.000 0.000 0.283 312 R C -0.233 176.064 176.300 -0.006 0.000 1.072 312 R CA 0.439 56.501 56.100 -0.063 0.000 1.048 312 R CB 0.540 30.780 30.300 -0.100 0.000 0.983 312 R HN 0.135 nan 8.270 nan 0.000 0.450 313 T N 3.032 117.588 114.554 0.003 0.000 2.795 313 T HA 0.224 4.574 4.350 -0.000 0.000 0.282 313 T C -1.180 173.609 174.700 0.148 0.000 0.980 313 T CA -0.323 61.822 62.100 0.073 0.000 1.012 313 T CB 0.733 69.633 68.868 0.054 0.000 0.936 313 T HN 0.406 nan 8.240 nan 0.000 0.457 314 W N 5.319 126.605 121.300 -0.024 0.000 2.683 314 W HA 0.577 5.237 4.660 -0.000 0.000 0.329 314 W C -1.044 175.462 176.519 -0.021 0.000 1.037 314 W CA -1.798 55.524 57.345 -0.039 0.000 1.232 314 W CB 0.890 30.317 29.460 -0.055 0.000 1.390 314 W HN 0.662 nan 8.180 nan 0.000 0.465 315 K N 3.930 124.433 120.400 0.172 0.000 2.498 315 K HA 0.834 5.154 4.320 -0.000 0.000 0.254 315 K C 0.033 176.608 176.600 -0.042 0.000 0.933 315 K CA -1.003 55.291 56.287 0.012 0.000 0.806 315 K CB 1.741 34.281 32.500 0.067 0.000 1.301 315 K HN 0.474 nan 8.250 nan 0.000 0.432 316 G N 0.380 109.120 108.800 -0.100 0.000 2.562 316 G HA2 0.448 4.408 3.960 -0.000 0.000 0.275 316 G HA3 0.448 4.408 3.960 -0.000 0.000 0.275 316 G C -1.013 173.885 174.900 -0.002 0.000 1.196 316 G CA -0.626 44.426 45.100 -0.080 0.000 0.908 316 G HN 0.760 nan 8.290 nan 0.000 0.524 317 C N 0.885 120.196 119.300 0.019 0.000 2.705 317 C HA 0.591 5.051 4.460 -0.000 0.000 0.369 317 C C -0.817 174.215 174.990 0.068 0.000 1.069 317 C CA -0.601 58.445 59.018 0.046 0.000 1.260 317 C CB 0.123 27.898 27.740 0.058 0.000 1.764 317 C HN 0.577 nan 8.230 nan 0.000 0.469 318 V N 7.012 126.983 119.914 0.095 0.000 2.459 318 V HA 0.549 4.669 4.120 -0.000 0.000 0.295 318 V C 0.504 176.753 176.094 0.260 0.000 1.029 318 V CA -0.288 62.117 62.300 0.175 0.000 0.874 318 V CB 1.356 33.273 31.823 0.156 0.000 0.985 318 V HN 1.012 nan 8.190 nan 0.000 0.438 319 F N 4.578 124.624 119.950 0.159 0.000 3.079 319 F HA -0.272 4.254 4.527 -0.000 0.000 0.274 319 F C 1.448 177.266 175.800 0.030 0.000 0.940 319 F CA 1.525 59.595 58.000 0.117 0.000 0.932 319 F CB -0.841 38.136 39.000 -0.039 0.000 0.891 319 F HN 1.101 nan 8.300 nan 0.000 0.722 320 G N -0.092 108.660 108.800 -0.079 0.000 2.166 320 G HA2 0.044 4.003 3.960 -0.000 0.000 0.260 320 G HA3 0.044 4.003 3.960 -0.000 0.000 0.260 320 G C 1.939 176.801 174.900 -0.064 0.000 0.986 320 G CA 1.085 46.098 45.100 -0.146 0.000 0.683 320 G HN 2.312 nan 8.290 nan 0.000 0.527 321 G N -1.471 107.345 108.800 0.026 0.000 2.198 321 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.260 321 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.260 321 G C 0.339 175.274 174.900 0.059 0.000 1.025 321 G CA 0.708 45.836 45.100 0.048 0.000 0.769 321 G HN 1.357 nan 8.290 nan 0.000 0.507 322 L N -0.673 120.612 121.223 0.103 0.000 2.357 322 L HA 0.448 4.788 4.340 -0.000 0.000 0.273 322 L C 0.802 177.795 176.870 0.205 0.000 1.080 322 L CA -0.762 54.160 54.840 0.136 0.000 0.803 322 L CB 1.193 43.308 42.059 0.094 0.000 1.174 322 L HN -0.009 nan 8.230 nan 0.000 0.443 323 K N 1.421 121.896 120.400 0.124 0.000 2.250 323 K HA 0.104 4.424 4.320 -0.000 0.000 0.285 323 K C 1.116 177.764 176.600 0.079 0.000 1.097 323 K CA -0.152 56.175 56.287 0.067 0.000 0.913 323 K CB 1.062 33.583 32.500 0.035 0.000 1.179 323 K HN 0.773 nan 8.250 nan 0.000 0.462 324 S N 3.391 119.101 115.700 0.017 0.000 2.422 324 S HA -0.350 4.119 4.470 -0.000 0.000 0.248 324 S C 1.797 176.388 174.600 -0.014 0.000 1.069 324 S CA 1.374 59.534 58.200 -0.066 0.000 1.214 324 S CB -0.320 62.633 63.200 -0.411 0.000 1.122 324 S HN 0.637 nan 8.310 nan 0.000 0.432 325 R N 1.235 121.706 120.500 -0.048 0.000 2.159 325 R HA -0.038 4.302 4.340 -0.000 0.000 0.237 325 R C 1.762 178.068 176.300 0.011 0.000 1.131 325 R CA 1.612 57.699 56.100 -0.023 0.000 0.982 325 R CB -0.305 29.973 30.300 -0.036 0.000 0.868 325 R HN 0.595 nan 8.270 nan 0.000 0.453 326 D N -0.521 119.895 120.400 0.026 0.000 2.277 326 D HA -0.044 4.596 4.640 -0.000 0.000 0.209 326 D C 1.046 177.383 176.300 0.061 0.000 0.970 326 D CA 0.759 54.781 54.000 0.037 0.000 0.874 326 D CB 0.125 40.944 40.800 0.031 0.000 0.982 326 D HN 0.129 nan 8.370 nan 0.000 0.504 327 D N 0.520 120.974 120.400 0.090 0.000 2.149 327 D HA -0.044 4.595 4.640 -0.000 0.000 0.206 327 D C 2.395 178.780 176.300 0.141 0.000 0.967 327 D CA 0.312 54.383 54.000 0.118 0.000 0.848 327 D CB 0.051 40.934 40.800 0.139 0.000 0.998 327 D HN -0.039 nan 8.370 nan 0.000 0.474 328 V N 2.241 122.260 119.914 0.175 0.000 2.278 328 V HA -0.235 3.884 4.120 -0.000 0.000 0.251 328 V C -0.593 175.578 176.094 0.129 0.000 1.062 328 V CA 2.076 64.486 62.300 0.183 0.000 1.038 328 V CB -1.505 30.419 31.823 0.169 0.000 0.646 328 V HN 0.145 nan 8.190 nan 0.000 0.447 329 P HA -0.127 nan 4.420 nan 0.000 0.214 329 P C 1.683 179.023 177.300 0.068 0.000 1.162 329 P CA 1.401 64.541 63.100 0.067 0.000 0.879 329 P CB -0.083 31.645 31.700 0.045 0.000 0.786 330 K N -0.650 119.793 120.400 0.071 0.000 2.152 330 K HA -0.105 4.215 4.320 -0.000 0.000 0.206 330 K C 2.070 178.722 176.600 0.087 0.000 1.048 330 K CA 1.097 57.425 56.287 0.068 0.000 0.933 330 K CB -0.691 31.851 32.500 0.071 0.000 0.721 330 K HN 0.159 nan 8.250 nan 0.000 0.447 331 L N 0.484 121.784 121.223 0.129 0.000 2.056 331 L HA -0.181 4.158 4.340 -0.000 0.000 0.207 331 L C 2.288 179.256 176.870 0.162 0.000 1.078 331 L CA 0.896 55.852 54.840 0.193 0.000 0.749 331 L CB -0.441 41.762 42.059 0.240 0.000 0.901 331 L HN -0.008 nan 8.230 nan 0.000 0.433 332 V N -0.487 119.508 119.914 0.135 0.000 2.392 332 V HA -0.293 3.827 4.120 -0.000 0.000 0.249 332 V C 2.537 178.653 176.094 0.036 0.000 1.059 332 V CA 2.314 64.690 62.300 0.127 0.000 1.051 332 V CB -1.062 30.822 31.823 0.102 0.000 0.658 332 V HN 0.515 nan 8.190 nan 0.000 0.455 333 T N -0.393 114.165 114.554 0.006 0.000 2.684 333 T HA -0.191 4.158 4.350 -0.000 0.000 0.267 333 T C 1.859 176.498 174.700 -0.102 0.000 1.036 333 T CA 1.524 63.597 62.100 -0.046 0.000 1.148 333 T CB -0.289 68.566 68.868 -0.022 0.000 0.863 333 T HN 0.470 nan 8.240 nan 0.000 0.436 334 E N 0.797 120.934 120.200 -0.106 0.000 2.077 334 E HA -0.082 4.268 4.350 -0.000 0.000 0.193 334 E C 1.916 178.232 176.600 -0.472 0.000 0.989 334 E CA 0.755 57.009 56.400 -0.244 0.000 0.800 334 E CB -0.545 29.043 29.700 -0.187 0.000 0.746 334 E HN 0.470 nan 8.360 nan 0.000 0.452 335 F N 1.704 121.250 119.950 -0.674 0.000 2.069 335 F HA -0.152 4.375 4.527 -0.000 0.000 0.298 335 F C 2.122 177.699 175.800 -0.372 0.000 1.113 335 F CA 1.193 58.787 58.000 -0.676 0.000 1.214 335 F CB -0.781 38.014 39.000 -0.342 0.000 0.978 335 F HN -0.082 nan 8.300 nan 0.000 0.474 336 L N 0.158 121.092 121.223 -0.481 0.000 2.265 336 L HA -0.103 4.237 4.340 -0.000 0.000 0.215 336 L C 2.320 179.002 176.870 -0.313 0.000 1.117 336 L CA 1.030 55.570 54.840 -0.500 0.000 0.782 336 L CB -0.941 40.916 42.059 -0.336 0.000 0.914 336 L HN 0.254 nan 8.230 nan 0.000 0.441 337 A N -0.757 121.914 122.820 -0.248 0.000 2.302 337 A HA 0.042 4.362 4.320 -0.000 0.000 0.219 337 A C 1.072 178.557 177.584 -0.165 0.000 1.243 337 A CA -0.052 51.880 52.037 -0.175 0.000 0.856 337 A CB -0.327 18.591 19.000 -0.137 0.000 0.893 337 A HN 0.390 nan 8.150 nan 0.000 0.491 338 K N -1.749 118.533 120.400 -0.196 0.000 3.209 338 K HA -0.219 4.101 4.320 -0.000 0.000 0.289 338 K C 0.764 177.298 176.600 -0.110 0.000 1.191 338 K CA 0.995 57.209 56.287 -0.121 0.000 0.851 338 K CB -1.007 31.446 32.500 -0.077 0.000 1.242 338 K HN 0.296 nan 8.250 nan 0.000 0.480 339 K N 0.298 120.548 120.400 -0.250 0.000 2.148 339 K HA -0.004 4.316 4.320 -0.000 0.000 0.204 339 K C 0.564 177.148 176.600 -0.025 0.000 1.050 339 K CA 1.510 57.672 56.287 -0.209 0.000 0.942 339 K CB 0.067 32.350 32.500 -0.362 0.000 0.724 339 K HN 0.405 nan 8.250 nan 0.000 0.446 340 F N -2.921 117.072 119.950 0.072 0.000 2.662 340 F HA 0.427 4.954 4.527 -0.000 0.000 0.312 340 F C -0.958 174.840 175.800 -0.003 0.000 1.113 340 F CA -1.869 56.144 58.000 0.021 0.000 0.951 340 F CB 0.854 39.837 39.000 -0.027 0.000 1.344 340 F HN -0.374 nan 8.300 nan 0.000 0.462 341 D N 1.875 122.400 120.400 0.207 0.000 2.454 341 D HA 0.349 4.989 4.640 -0.000 0.000 0.225 341 D C 0.590 176.863 176.300 -0.046 0.000 1.081 341 D CA -0.081 53.976 54.000 0.095 0.000 0.864 341 D CB 1.263 42.114 40.800 0.086 0.000 1.040 341 D HN 0.698 nan 8.370 nan 0.000 0.517 342 L N 2.217 123.295 121.223 -0.242 0.000 2.291 342 L HA -0.064 4.276 4.340 -0.000 0.000 0.214 342 L C 1.515 178.291 176.870 -0.156 0.000 1.120 342 L CA 0.458 55.086 54.840 -0.354 0.000 0.799 342 L CB 0.103 41.727 42.059 -0.725 0.000 0.925 342 L HN 0.295 nan 8.230 nan 0.000 0.446 343 D N 0.078 120.441 120.400 -0.061 0.000 2.182 343 D HA -0.193 4.447 4.640 -0.000 0.000 0.201 343 D C 2.203 178.488 176.300 -0.024 0.000 0.986 343 D CA 0.986 54.975 54.000 -0.018 0.000 0.847 343 D CB -0.054 40.759 40.800 0.022 0.000 0.942 343 D HN 0.420 nan 8.370 nan 0.000 0.467 344 Q N -0.089 119.701 119.800 -0.017 0.000 2.197 344 Q HA -0.144 4.196 4.340 -0.000 0.000 0.207 344 Q C 2.204 178.192 176.000 -0.021 0.000 0.984 344 Q CA 0.853 56.650 55.803 -0.010 0.000 0.869 344 Q CB -0.158 28.585 28.738 0.008 0.000 0.906 344 Q HN 0.338 nan 8.270 nan 0.000 0.426 345 L N -0.089 121.116 121.223 -0.031 0.000 2.375 345 L HA 0.084 4.424 4.340 -0.000 0.000 0.215 345 L C 1.092 177.936 176.870 -0.045 0.000 1.108 345 L CA 0.536 55.359 54.840 -0.029 0.000 0.830 345 L CB 0.045 42.092 42.059 -0.019 0.000 0.959 345 L HN 0.063 nan 8.230 nan 0.000 0.457 346 I N 0.488 121.027 120.570 -0.052 0.000 2.294 346 I HA 0.048 4.218 4.170 -0.000 0.000 0.295 346 I C 1.346 177.409 176.117 -0.090 0.000 1.098 346 I CA 0.022 61.289 61.300 -0.054 0.000 1.277 346 I CB 0.567 38.547 38.000 -0.033 0.000 1.434 346 I HN 0.179 nan 8.210 nan 0.000 0.498 347 T N 1.056 115.513 114.554 -0.161 0.000 3.051 347 T HA 0.116 4.466 4.350 -0.000 0.000 0.255 347 T C 0.552 174.975 174.700 -0.461 0.000 1.085 347 T CA 0.531 62.430 62.100 -0.334 0.000 1.109 347 T CB -0.056 68.532 68.868 -0.467 0.000 0.921 347 T HN 0.569 nan 8.240 nan 0.000 0.488 348 H N -0.779 118.277 119.070 -0.023 0.000 2.851 348 H HA 0.705 5.261 4.556 -0.000 0.000 0.372 348 H C -1.652 173.657 175.328 -0.031 0.000 1.158 348 H CA -1.091 54.939 56.048 -0.029 0.000 1.159 348 H CB 2.586 32.323 29.762 -0.041 0.000 1.757 348 H HN 0.009 nan 8.280 nan 0.000 0.546 349 V N 4.188 124.170 119.914 0.113 0.000 2.524 349 V HA 0.332 4.452 4.120 -0.000 0.000 0.297 349 V C -0.823 175.281 176.094 0.018 0.000 1.035 349 V CA -0.514 61.814 62.300 0.046 0.000 0.867 349 V CB 1.347 33.192 31.823 0.036 0.000 1.004 349 V HN 0.483 nan 8.190 nan 0.000 0.426 350 L N 6.369 127.579 121.223 -0.022 0.000 2.354 350 L HA 0.659 4.999 4.340 -0.000 0.000 0.264 350 L C -2.404 174.413 176.870 -0.088 0.000 1.008 350 L CA -2.078 52.725 54.840 -0.062 0.000 0.819 350 L CB 3.144 45.142 42.059 -0.102 0.000 1.339 350 L HN 0.355 nan 8.230 nan 0.000 0.420 351 P HA -0.059 nan 4.420 nan 0.000 0.270 351 P C 0.580 177.769 177.300 -0.185 0.000 1.223 351 P CA -0.171 62.865 63.100 -0.106 0.000 0.785 351 P CB 0.703 32.361 31.700 -0.070 0.000 0.923 352 F N 3.357 123.043 119.950 -0.441 0.000 2.091 352 F HA -0.274 4.252 4.527 -0.000 0.000 0.299 352 F C 1.914 177.513 175.800 -0.335 0.000 1.103 352 F CA 1.992 59.640 58.000 -0.586 0.000 1.228 352 F CB -0.630 37.751 39.000 -1.032 0.000 0.984 352 F HN 0.152 nan 8.300 nan 0.000 0.477 353 K N 0.716 120.895 120.400 -0.369 0.000 2.218 353 K HA -0.203 4.117 4.320 -0.000 0.000 0.205 353 K C 1.421 177.806 176.600 -0.358 0.000 1.046 353 K CA 1.591 57.651 56.287 -0.378 0.000 0.933 353 K CB -0.874 31.556 32.500 -0.116 0.000 0.728 353 K HN 0.406 nan 8.250 nan 0.000 0.454 354 K N 1.049 121.269 120.400 -0.299 0.000 2.437 354 K HA 0.179 4.499 4.320 -0.000 0.000 0.198 354 K C 1.708 178.163 176.600 -0.241 0.000 1.024 354 K CA -0.197 55.957 56.287 -0.221 0.000 1.148 354 K CB -0.147 32.257 32.500 -0.161 0.000 0.860 354 K HN 0.118 nan 8.250 nan 0.000 0.515 355 I N 1.322 121.663 120.570 -0.382 0.000 2.143 355 I HA -0.430 3.740 4.170 -0.000 0.000 0.245 355 I C 1.874 177.972 176.117 -0.032 0.000 1.068 355 I CA 1.905 63.007 61.300 -0.329 0.000 1.326 355 I CB -0.068 37.553 38.000 -0.632 0.000 1.028 355 I HN 0.203 nan 8.210 nan 0.000 0.412 356 S N 0.252 115.932 115.700 -0.033 0.000 2.365 356 S HA -0.314 4.155 4.470 -0.000 0.000 0.225 356 S C 1.841 176.479 174.600 0.063 0.000 1.039 356 S CA 1.736 59.977 58.200 0.068 0.000 1.033 356 S CB -0.686 62.510 63.200 -0.007 0.000 0.887 356 S HN 0.653 nan 8.310 nan 0.000 0.447 357 E N 2.030 122.215 120.200 -0.025 0.000 2.208 357 E HA 0.046 4.396 4.350 -0.000 0.000 0.193 357 E C 2.049 178.610 176.600 -0.066 0.000 0.988 357 E CA 1.118 57.488 56.400 -0.051 0.000 0.828 357 E CB -0.978 28.665 29.700 -0.095 0.000 0.763 357 E HN 0.532 nan 8.360 nan 0.000 0.478 358 G N -0.676 108.076 108.800 -0.081 0.000 2.408 358 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.217 358 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.217 358 G C 1.290 176.107 174.900 -0.139 0.000 1.150 358 G CA 0.597 45.612 45.100 -0.142 0.000 0.776 358 G HN 0.294 nan 8.290 nan 0.000 0.542 359 F N 0.790 120.707 119.950 -0.056 0.000 2.186 359 F HA 0.074 4.600 4.527 -0.000 0.000 0.299 359 F C 2.542 178.331 175.800 -0.018 0.000 1.090 359 F CA 1.439 59.432 58.000 -0.012 0.000 1.307 359 F CB -0.007 39.008 39.000 0.024 0.000 1.019 359 F HN 0.249 nan 8.300 nan 0.000 0.489 360 E N 0.764 121.036 120.200 0.120 0.000 2.017 360 E HA -0.227 4.123 4.350 -0.000 0.000 0.193 360 E C 2.252 178.864 176.600 0.021 0.000 0.997 360 E CA 1.466 57.898 56.400 0.053 0.000 0.804 360 E CB -0.384 29.322 29.700 0.011 0.000 0.757 360 E HN 0.362 nan 8.360 nan 0.000 0.448 361 L N 0.689 121.899 121.223 -0.022 0.000 2.129 361 L HA -0.218 4.122 4.340 -0.000 0.000 0.212 361 L C 2.675 179.560 176.870 0.025 0.000 1.087 361 L CA 0.600 55.429 54.840 -0.018 0.000 0.757 361 L CB -0.451 41.548 42.059 -0.100 0.000 0.896 361 L HN 0.340 nan 8.230 nan 0.000 0.434 362 L N -0.068 121.159 121.223 0.006 0.000 1.973 362 L HA -0.168 4.171 4.340 -0.000 0.000 0.208 362 L C 2.271 179.164 176.870 0.039 0.000 1.073 362 L CA 1.826 56.669 54.840 0.005 0.000 0.746 362 L CB -0.794 41.231 42.059 -0.057 0.000 0.891 362 L HN 0.210 nan 8.230 nan 0.000 0.433 363 N N -0.116 118.621 118.700 0.062 0.000 2.205 363 N HA -0.161 4.579 4.740 -0.000 0.000 0.186 363 N C 1.648 177.189 175.510 0.050 0.000 1.015 363 N CA 1.596 54.687 53.050 0.069 0.000 0.862 363 N CB -0.328 38.207 38.487 0.080 0.000 0.986 363 N HN 0.620 nan 8.380 nan 0.000 0.429 364 S N -0.454 115.270 115.700 0.039 0.000 2.671 364 S HA 0.224 4.694 4.470 -0.000 0.000 0.220 364 S C 1.290 175.909 174.600 0.030 0.000 0.951 364 S CA 0.305 58.523 58.200 0.029 0.000 0.932 364 S CB -0.106 63.105 63.200 0.019 0.000 0.777 364 S HN 0.391 nan 8.310 nan 0.000 0.508 365 G N 1.395 110.218 108.800 0.038 0.000 2.258 365 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.274 365 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.274 365 G C 0.367 175.289 174.900 0.037 0.000 1.021 365 G CA 0.620 45.742 45.100 0.037 0.000 0.798 365 G HN 0.644 nan 8.290 nan 0.000 0.507 366 Q N -0.495 119.337 119.800 0.054 0.000 2.247 366 Q HA 0.307 4.647 4.340 -0.000 0.000 0.204 366 Q C 0.560 176.639 176.000 0.132 0.000 0.872 366 Q CA 0.758 56.609 55.803 0.080 0.000 0.951 366 Q CB 0.660 29.450 28.738 0.086 0.000 1.099 366 Q HN 0.775 nan 8.270 nan 0.000 0.501 367 S N -1.263 114.495 115.700 0.096 0.000 2.543 367 S HA 0.391 4.861 4.470 -0.000 0.000 0.271 367 S C 0.302 174.909 174.600 0.011 0.000 1.148 367 S CA -0.771 57.464 58.200 0.059 0.000 0.914 367 S CB 1.120 64.466 63.200 0.245 0.000 1.096 367 S HN -0.082 nan 8.310 nan 0.000 0.471 368 I N 0.736 121.286 120.570 -0.033 0.000 2.185 368 I HA 0.200 4.370 4.170 -0.000 0.000 0.235 368 I C 0.835 176.944 176.117 -0.014 0.000 1.069 368 I CA 1.155 62.447 61.300 -0.014 0.000 1.354 368 I CB -0.495 37.493 38.000 -0.020 0.000 1.093 368 I HN 0.563 nan 8.210 nan 0.000 0.411 369 R N 0.923 121.406 120.500 -0.029 0.000 2.532 369 R HA 0.428 4.768 4.340 -0.000 0.000 0.297 369 R C -1.026 175.266 176.300 -0.013 0.000 0.984 369 R CA -0.327 55.761 56.100 -0.021 0.000 0.884 369 R CB 1.817 32.108 30.300 -0.016 0.000 1.182 369 R HN 0.131 nan 8.270 nan 0.000 0.442 370 T N 1.577 116.129 114.554 -0.003 0.000 2.824 370 T HA 0.478 4.828 4.350 -0.000 0.000 0.280 370 T C -0.059 174.639 174.700 -0.003 0.000 0.995 370 T CA -0.587 61.529 62.100 0.027 0.000 1.009 370 T CB 1.934 70.800 68.868 -0.002 0.000 0.955 370 T HN 0.122 nan 8.240 nan 0.000 0.452 371 V N 4.390 124.313 119.914 0.016 0.000 2.378 371 V HA 0.351 4.471 4.120 -0.000 0.000 0.288 371 V C -0.148 175.955 176.094 0.016 0.000 1.016 371 V CA -0.887 61.429 62.300 0.026 0.000 0.840 371 V CB 1.235 33.079 31.823 0.036 0.000 0.994 371 V HN 0.759 nan 8.190 nan 0.000 0.431 372 L N 4.295 125.529 121.223 0.020 0.000 2.315 372 L HA 0.381 4.721 4.340 -0.000 0.000 0.283 372 L C 0.645 177.517 176.870 0.003 0.000 1.089 372 L CA 0.335 55.155 54.840 -0.034 0.000 0.833 372 L CB 0.886 42.907 42.059 -0.063 0.000 1.170 372 L HN 0.559 nan 8.230 nan 0.000 0.442 373 T N 2.806 117.339 114.554 -0.035 0.000 2.907 373 T HA 0.537 4.887 4.350 -0.000 0.000 0.284 373 T C -0.278 174.391 174.700 -0.052 0.000 1.004 373 T CA -0.114 62.004 62.100 0.030 0.000 1.063 373 T CB 0.655 69.544 68.868 0.034 0.000 0.992 373 T HN 0.125 nan 8.240 nan 0.000 0.483 374 F N 0.000 119.971 119.950 0.035 0.000 2.286 374 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 374 F CA 0.000 58.006 58.000 0.010 0.000 1.383 374 F CB 0.000 38.959 39.000 -0.068 0.000 1.145 374 F HN 0.000 nan 8.300 nan 0.000 0.574